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 3mu3_1_A DATA FIRST_RESID 21 DATA SEQUENCE EWPTHTVcKE ENLEIYYKSc DPQQDFAFSI DRcSDVTTHT FDIRAAMVLR DATA SEQUENCE QSIKELYAKV DLIINGKTVL SYSETLcGPG LSKLIFcGKK KGEHLYYEGP DATA SEQUENCE ITLGIKEIPQ RDYTITARLT NEDRATVAcA DFTVKNYLDY 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.442 176.600 -0.263 0.000 1.382 21 E CA 0.000 56.266 56.400 -0.223 0.000 0.976 21 E CB 0.000 29.540 29.700 -0.266 0.000 0.812 22 W N 3.346 124.619 121.300 -0.045 0.000 2.170 22 W HA 0.245 4.791 4.660 -0.190 0.000 0.336 22 W C -1.804 174.631 176.519 -0.139 0.000 1.283 22 W CA -1.537 55.772 57.345 -0.059 0.000 1.224 22 W CB 0.262 29.710 29.460 -0.020 0.000 1.132 22 W HN 0.007 nan 8.180 nan 0.000 0.571 23 P HA 0.051 nan 4.420 nan 0.000 0.271 23 P C -0.427 176.616 177.300 -0.427 0.000 1.218 23 P CA -0.076 62.910 63.100 -0.191 0.000 0.780 23 P CB 0.606 32.151 31.700 -0.259 0.000 0.901 24 T N 3.258 117.583 114.554 -0.382 0.000 2.794 24 T HA 0.176 4.410 4.350 -0.192 0.000 0.296 24 T C 0.097 174.483 174.700 -0.522 0.000 0.949 24 T CA -0.061 61.795 62.100 -0.407 0.000 1.101 24 T CB -0.233 68.488 68.868 -0.245 0.000 0.905 24 T HN 0.314 nan 8.240 nan 0.000 0.516 25 H N 1.925 120.733 119.070 -0.436 0.000 2.458 25 H HA 0.283 4.723 4.556 -0.193 0.000 0.330 25 H C 0.161 175.441 175.328 -0.080 0.000 1.111 25 H CA -0.405 55.407 56.048 -0.393 0.000 1.245 25 H CB 1.235 30.448 29.762 -0.915 0.000 1.456 25 H HN 0.441 nan 8.280 nan 0.000 0.488 26 T N 3.572 118.240 114.554 0.191 0.000 2.727 26 T HA 0.138 4.373 4.350 -0.192 0.000 0.298 26 T C 1.647 176.445 174.700 0.164 0.000 0.942 26 T CA -0.436 61.795 62.100 0.217 0.000 0.997 26 T CB 0.590 69.587 68.868 0.215 0.000 0.917 26 T HN 0.326 nan 8.240 nan 0.000 0.487 27 V N 1.694 121.704 119.914 0.160 0.000 2.379 27 V HA 0.060 4.065 4.120 -0.192 0.000 0.243 27 V C 0.951 177.082 176.094 0.063 0.000 1.035 27 V CA 0.589 63.017 62.300 0.212 0.000 1.035 27 V CB -0.072 31.966 31.823 0.358 0.000 0.673 27 V HN 0.850 nan 8.190 nan 0.000 0.457 28 c N 0.159 118.715 118.600 -0.074 0.000 2.783 28 c HA 0.648 5.102 4.570 -0.192 0.000 0.312 28 c C -0.233 173.746 174.090 -0.185 0.000 1.182 28 c CA -1.283 54.987 56.329 -0.098 0.000 1.432 28 c CB 1.493 43.947 42.510 -0.093 0.000 1.933 28 c HN 0.458 nan 8.230 nan 0.000 0.473 29 K N 2.532 122.884 120.400 -0.079 0.000 2.803 29 K HA 0.313 4.518 4.320 -0.192 0.000 0.229 29 K C -0.585 176.015 176.600 0.001 0.000 1.084 29 K CA 0.053 56.316 56.287 -0.041 0.000 1.063 29 K CB 0.618 33.131 32.500 0.023 0.000 1.254 29 K HN 0.867 nan 8.250 nan 0.000 0.551 30 E N 1.149 121.349 120.200 0.000 0.000 2.334 30 E HA 0.070 4.305 4.350 -0.192 0.000 0.256 30 E C 0.194 176.812 176.600 0.029 0.000 0.958 30 E CA -0.589 55.820 56.400 0.015 0.000 0.821 30 E CB 1.391 31.098 29.700 0.011 0.000 1.269 30 E HN 0.402 nan 8.360 nan 0.000 0.413 31 E N 0.629 120.848 120.200 0.032 0.000 2.038 31 E HA -0.164 4.071 4.350 -0.192 0.000 0.195 31 E C 0.707 177.338 176.600 0.051 0.000 1.000 31 E CA 1.590 58.010 56.400 0.034 0.000 0.803 31 E CB 0.153 29.871 29.700 0.031 0.000 0.750 31 E HN 0.283 nan 8.360 nan 0.000 0.448 32 N N -0.510 118.237 118.700 0.079 0.000 2.338 32 N HA 0.157 4.782 4.740 -0.192 0.000 0.251 32 N C -1.245 174.370 175.510 0.175 0.000 1.199 32 N CA -0.084 53.055 53.050 0.148 0.000 0.879 32 N CB 1.115 39.703 38.487 0.168 0.000 1.159 32 N HN 0.053 nan 8.380 nan 0.000 0.514 33 L N 1.000 122.281 121.223 0.098 0.000 2.528 33 L HA 0.364 4.589 4.340 -0.192 0.000 0.267 33 L C -1.302 175.561 176.870 -0.011 0.000 0.961 33 L CA -0.275 54.590 54.840 0.042 0.000 0.866 33 L CB 1.597 43.656 42.059 -0.000 0.000 1.248 33 L HN -0.065 nan 8.230 nan 0.000 0.404 34 E N 6.233 126.412 120.200 -0.035 0.000 2.210 34 E HA 0.630 4.865 4.350 -0.192 0.000 0.266 34 E C -1.147 175.288 176.600 -0.275 0.000 0.883 34 E CA -0.602 55.690 56.400 -0.181 0.000 0.761 34 E CB 2.707 32.380 29.700 -0.046 0.000 1.156 34 E HN 0.450 nan 8.360 nan 0.000 0.412 35 I N 3.023 123.337 120.570 -0.427 0.000 2.466 35 I HA 0.391 4.446 4.170 -0.192 0.000 0.289 35 I C -1.222 174.633 176.117 -0.438 0.000 1.026 35 I CA -0.924 60.197 61.300 -0.298 0.000 1.078 35 I CB 0.998 38.942 38.000 -0.094 0.000 1.249 35 I HN 0.479 nan 8.210 nan 0.000 0.429 36 Y N 5.216 125.611 120.300 0.158 0.000 2.499 36 Y HA 0.562 4.997 4.550 -0.191 0.000 0.347 36 Y C -0.393 175.627 175.900 0.201 0.000 0.987 36 Y CA -0.980 57.196 58.100 0.128 0.000 1.044 36 Y CB 1.893 40.367 38.460 0.022 0.000 1.245 36 Y HN 0.472 nan 8.280 nan 0.000 0.461 37 Y N -0.579 119.792 120.300 0.118 0.000 2.602 37 Y HA 0.825 5.262 4.550 -0.188 0.000 0.342 37 Y C -1.300 174.535 175.900 -0.109 0.000 1.029 37 Y CA -1.739 56.251 58.100 -0.183 0.000 1.080 37 Y CB 1.935 39.986 38.460 -0.682 0.000 1.284 37 Y HN 0.533 nan 8.280 nan 0.000 0.485 38 K N 1.723 122.099 120.400 -0.041 0.000 2.482 38 K HA 0.398 4.603 4.320 -0.192 0.000 0.251 38 K C -1.077 175.595 176.600 0.119 0.000 0.936 38 K CA -0.754 55.518 56.287 -0.025 0.000 0.791 38 K CB 2.011 34.505 32.500 -0.009 0.000 1.213 38 K HN 0.880 nan 8.250 nan 0.000 0.428 39 S N 2.685 118.476 115.700 0.152 0.000 2.515 39 S HA 0.009 4.364 4.470 -0.192 0.000 0.285 39 S C 0.885 175.645 174.600 0.267 0.000 1.265 39 S CA -0.569 57.758 58.200 0.210 0.000 1.079 39 S CB -0.436 62.745 63.200 -0.032 0.000 0.877 39 S HN 0.706 nan 8.310 nan 0.000 0.493 40 c N 2.817 121.543 118.600 0.209 0.000 2.693 40 c HA 0.377 4.832 4.570 -0.192 0.000 0.286 40 c C 0.503 174.707 174.090 0.190 0.000 1.277 40 c CA -1.028 55.417 56.329 0.193 0.000 1.705 40 c CB -1.816 40.768 42.510 0.123 0.000 1.879 40 c HN 0.800 nan 8.230 nan 0.000 0.607 41 D N 2.635 123.158 120.400 0.205 0.000 2.339 41 D HA 0.235 4.759 4.640 -0.192 0.000 0.241 41 D C -1.013 175.504 176.300 0.362 0.000 1.183 41 D CA -2.158 51.956 54.000 0.190 0.000 0.859 41 D CB 1.445 42.308 40.800 0.105 0.000 1.067 41 D HN 0.132 nan 8.370 nan 0.000 0.484 42 P HA -0.152 nan 4.420 nan 0.000 0.222 42 P C 1.133 178.692 177.300 0.430 0.000 1.147 42 P CA 0.777 64.078 63.100 0.335 0.000 0.790 42 P CB 0.504 32.285 31.700 0.136 0.000 0.780 43 Q N -0.046 119.944 119.800 0.317 0.000 2.124 43 Q HA -0.100 4.125 4.340 -0.192 0.000 0.202 43 Q C 1.400 177.620 176.000 0.368 0.000 0.977 43 Q CA 1.289 57.252 55.803 0.268 0.000 0.850 43 Q CB -0.052 28.767 28.738 0.134 0.000 0.901 43 Q HN 0.583 nan 8.270 nan 0.000 0.429 44 Q N -0.848 119.099 119.800 0.246 0.000 2.522 44 Q HA 0.350 4.574 4.340 -0.192 0.000 0.285 44 Q C -1.430 173.950 176.000 -1.033 0.000 0.982 44 Q CA -0.700 54.949 55.803 -0.256 0.000 0.805 44 Q CB 1.330 29.983 28.738 -0.142 0.000 1.457 44 Q HN -0.220 nan 8.270 nan 0.000 0.394 45 D N 0.604 120.115 120.400 -1.481 0.000 2.411 45 D HA 0.636 5.161 4.640 -0.192 0.000 0.251 45 D C -0.781 175.346 176.300 -0.289 0.000 1.201 45 D CA -0.003 53.415 54.000 -0.969 0.000 0.996 45 D CB 0.746 41.080 40.800 -0.776 0.000 1.101 45 D HN 0.443 nan 8.370 nan 0.000 0.504 46 F N -1.398 118.406 119.950 -0.243 0.000 2.664 46 F HA 0.767 5.178 4.527 -0.193 0.000 0.317 46 F C -1.421 174.330 175.800 -0.083 0.000 1.108 46 F CA -1.360 56.545 58.000 -0.159 0.000 0.957 46 F CB 0.993 39.902 39.000 -0.152 0.000 1.365 46 F HN 0.244 nan 8.300 nan 0.000 0.475 47 A N 1.766 124.657 122.820 0.118 0.000 2.318 47 A HA 0.795 5.000 4.320 -0.192 0.000 0.324 47 A C -1.917 175.818 177.584 0.252 0.000 1.170 47 A CA -0.524 51.542 52.037 0.048 0.000 0.810 47 A CB 0.647 19.674 19.000 0.045 0.000 1.198 47 A HN 0.878 nan 8.150 nan 0.000 0.484 48 F N 1.638 121.590 119.950 0.003 0.000 2.601 48 F HA 0.713 5.118 4.527 -0.204 0.000 0.309 48 F C -0.250 175.627 175.800 0.128 0.000 1.089 48 F CA 0.049 58.087 58.000 0.063 0.000 0.940 48 F CB 2.149 41.093 39.000 -0.093 0.000 1.273 48 F HN 0.704 nan 8.300 nan 0.000 0.450 49 S N 4.820 120.394 115.700 -0.211 0.000 2.552 49 S HA 0.723 5.077 4.470 -0.192 0.000 0.272 49 S C -1.923 172.564 174.600 -0.189 0.000 1.150 49 S CA -0.629 57.558 58.200 -0.023 0.000 0.849 49 S CB 1.151 64.356 63.200 0.008 0.000 1.113 49 S HN 0.584 nan 8.310 nan 0.000 0.458 50 I N 3.214 123.780 120.570 -0.006 0.000 2.436 50 I HA 0.341 4.396 4.170 -0.192 0.000 0.289 50 I C 0.081 176.208 176.117 0.016 0.000 1.010 50 I CA -0.762 60.545 61.300 0.012 0.000 1.098 50 I CB 1.966 40.000 38.000 0.056 0.000 1.266 50 I HN 0.661 nan 8.210 nan 0.000 0.434 51 D N 3.692 124.101 120.400 0.015 0.000 2.117 51 D HA -0.101 4.424 4.640 -0.192 0.000 0.197 51 D C 0.927 177.238 176.300 0.019 0.000 0.987 51 D CA 1.516 55.523 54.000 0.011 0.000 0.829 51 D CB 0.193 40.996 40.800 0.004 0.000 0.961 51 D HN 0.375 nan 8.370 nan 0.000 0.460 52 R N 0.230 120.748 120.500 0.030 0.000 2.468 52 R HA 0.228 4.452 4.340 -0.192 0.000 0.302 52 R C 0.494 176.796 176.300 0.003 0.000 1.041 52 R CA -0.381 55.731 56.100 0.021 0.000 0.899 52 R CB 0.689 31.006 30.300 0.029 0.000 1.167 52 R HN -0.040 nan 8.270 nan 0.000 0.483 53 c N 1.045 119.636 118.600 -0.014 0.000 2.403 53 c HA -0.151 4.304 4.570 -0.192 0.000 0.277 53 c C 2.536 176.580 174.090 -0.075 0.000 1.248 53 c CA 1.790 58.089 56.329 -0.052 0.000 1.762 53 c CB -0.609 41.878 42.510 -0.039 0.000 2.014 53 c HN 0.905 nan 8.230 nan 0.000 0.486 54 S N 0.227 115.907 115.700 -0.033 0.000 2.522 54 S HA -0.087 4.267 4.470 -0.192 0.000 0.227 54 S C 1.010 175.600 174.600 -0.016 0.000 0.986 54 S CA 1.107 59.293 58.200 -0.024 0.000 0.929 54 S CB -0.444 62.757 63.200 0.002 0.000 0.769 54 S HN 0.544 nan 8.310 nan 0.000 0.529 55 D N 2.230 122.629 120.400 -0.002 0.000 2.350 55 D HA -0.041 4.484 4.640 -0.192 0.000 0.216 55 D C 2.026 178.350 176.300 0.039 0.000 0.968 55 D CA 1.010 55.045 54.000 0.060 0.000 0.894 55 D CB -0.252 40.630 40.800 0.138 0.000 0.909 55 D HN 0.561 nan 8.370 nan 0.000 0.520 56 V N -0.402 119.382 119.914 -0.217 0.000 3.186 56 V HA -0.110 3.895 4.120 -0.192 0.000 0.270 56 V C 1.775 177.818 176.094 -0.086 0.000 1.149 56 V CA 1.804 63.859 62.300 -0.408 0.000 1.160 56 V CB -1.392 30.084 31.823 -0.578 0.000 0.758 56 V HN 0.171 nan 8.190 nan 0.000 0.516 57 T N -1.829 112.716 114.554 -0.015 0.000 3.105 57 T HA 0.251 4.486 4.350 -0.192 0.000 0.253 57 T C 0.717 175.453 174.700 0.060 0.000 1.047 57 T CA 0.429 62.539 62.100 0.018 0.000 0.944 57 T CB -0.399 68.470 68.868 0.002 0.000 1.016 57 T HN 0.805 nan 8.240 nan 0.000 0.544 58 T N -0.840 113.780 114.554 0.110 0.000 2.876 58 T HA 0.357 4.592 4.350 -0.192 0.000 0.277 58 T C 0.886 175.715 174.700 0.215 0.000 0.997 58 T CA -0.315 61.875 62.100 0.150 0.000 0.966 58 T CB 1.030 69.991 68.868 0.155 0.000 1.312 58 T HN 0.469 nan 8.240 nan 0.000 0.598 59 H N -1.471 117.642 119.070 0.072 0.000 2.539 59 H HA 0.396 4.836 4.556 -0.194 0.000 0.267 59 H C 0.282 175.630 175.328 0.034 0.000 0.982 59 H CA 0.172 56.250 56.048 0.050 0.000 1.146 59 H CB 0.263 30.033 29.762 0.015 0.000 1.382 59 H HN 0.642 nan 8.280 nan 0.000 0.577 60 T N 0.490 114.975 114.554 -0.114 0.000 3.041 60 T HA 0.428 4.663 4.350 -0.192 0.000 0.321 60 T C -1.775 172.949 174.700 0.039 0.000 1.184 60 T CA -0.802 61.163 62.100 -0.225 0.000 1.050 60 T CB 0.688 69.362 68.868 -0.323 0.000 1.159 60 T HN 0.350 nan 8.240 nan 0.000 0.469 61 F N 1.073 120.998 119.950 -0.041 0.000 2.613 61 F HA 0.845 5.240 4.527 -0.220 0.000 0.314 61 F C -0.887 174.905 175.800 -0.013 0.000 1.075 61 F CA -1.210 56.780 58.000 -0.016 0.000 0.945 61 F CB 1.053 40.053 39.000 -0.001 0.000 1.310 61 F HN 0.219 nan 8.300 nan 0.000 0.467 62 D N 2.628 123.121 120.400 0.154 0.000 2.233 62 D HA 0.534 5.059 4.640 -0.192 0.000 0.240 62 D C -0.275 176.055 176.300 0.050 0.000 1.074 62 D CA -0.014 54.005 54.000 0.032 0.000 0.838 62 D CB 1.953 42.753 40.800 0.000 0.000 1.124 62 D HN 0.785 nan 8.370 nan 0.000 0.475 63 I N -1.504 119.056 120.570 -0.017 0.000 2.957 63 I HA 0.660 4.715 4.170 -0.192 0.000 0.310 63 I C -0.841 175.179 176.117 -0.160 0.000 1.063 63 I CA -1.009 60.221 61.300 -0.117 0.000 1.033 63 I CB 2.152 40.050 38.000 -0.171 0.000 1.230 63 I HN -0.033 nan 8.210 nan 0.000 0.447 64 R N 3.388 123.740 120.500 -0.245 0.000 2.575 64 R HA 0.843 5.067 4.340 -0.192 0.000 0.293 64 R C -1.384 174.825 176.300 -0.152 0.000 0.983 64 R CA -0.965 55.051 56.100 -0.140 0.000 0.887 64 R CB 1.989 32.239 30.300 -0.084 0.000 1.184 64 R HN 0.923 nan 8.270 nan 0.000 0.445 65 A N 1.428 124.253 122.820 0.008 0.000 2.486 65 A HA 0.855 5.060 4.320 -0.192 0.000 0.300 65 A C -1.486 176.138 177.584 0.066 0.000 1.048 65 A CA -0.604 51.487 52.037 0.089 0.000 0.696 65 A CB 2.147 21.244 19.000 0.162 0.000 1.278 65 A HN 0.792 nan 8.150 nan 0.000 0.405 66 A N 1.794 124.644 122.820 0.051 0.000 2.455 66 A HA 0.899 5.104 4.320 -0.192 0.000 0.300 66 A C -0.609 176.905 177.584 -0.117 0.000 1.040 66 A CA -0.170 51.780 52.037 -0.146 0.000 0.697 66 A CB 0.867 19.849 19.000 -0.029 0.000 1.265 66 A HN 2.028 nan 8.150 nan 0.000 0.407 67 M N 0.437 119.872 119.600 -0.275 0.000 2.773 67 M HA 0.680 5.045 4.480 -0.192 0.000 0.270 67 M C -1.514 174.619 176.300 -0.278 0.000 1.238 67 M CA -0.845 54.343 55.300 -0.186 0.000 0.832 67 M CB 1.613 34.133 32.600 -0.133 0.000 1.672 67 M HN 0.199 nan 8.290 nan 0.000 0.480 68 V N 2.560 122.329 119.914 -0.242 0.000 2.406 68 V HA 0.371 4.376 4.120 -0.192 0.000 0.272 68 V C -0.126 175.832 176.094 -0.227 0.000 1.043 68 V CA -0.603 61.496 62.300 -0.334 0.000 0.915 68 V CB 1.126 32.750 31.823 -0.332 0.000 0.988 68 V HN 0.659 nan 8.190 nan 0.000 0.466 69 L N 5.863 126.959 121.223 -0.211 0.000 2.456 69 L HA 0.252 4.477 4.340 -0.192 0.000 0.277 69 L C 1.450 178.259 176.870 -0.103 0.000 1.124 69 L CA -0.211 54.550 54.840 -0.131 0.000 0.880 69 L CB 0.136 42.138 42.059 -0.096 0.000 1.192 69 L HN 0.617 nan 8.230 nan 0.000 0.463 70 R N 0.945 121.401 120.500 -0.074 0.000 2.153 70 R HA 0.001 4.226 4.340 -0.192 0.000 0.218 70 R C 0.314 176.598 176.300 -0.026 0.000 1.072 70 R CA 0.861 56.935 56.100 -0.043 0.000 0.990 70 R CB 0.169 30.457 30.300 -0.021 0.000 0.889 70 R HN 0.568 nan 8.270 nan 0.000 0.452 71 Q N -0.538 119.246 119.800 -0.026 0.000 2.351 71 Q HA 0.298 4.523 4.340 -0.192 0.000 0.273 71 Q C -0.423 175.568 176.000 -0.015 0.000 1.077 71 Q CA -0.587 55.208 55.803 -0.013 0.000 0.843 71 Q CB 1.768 30.502 28.738 -0.006 0.000 1.367 71 Q HN 0.129 nan 8.270 nan 0.000 0.449 72 S N 0.212 115.908 115.700 -0.006 0.000 2.573 72 S HA 0.289 4.643 4.470 -0.192 0.000 0.277 72 S C 0.759 175.354 174.600 -0.009 0.000 1.346 72 S CA -0.453 57.745 58.200 -0.004 0.000 1.034 72 S CB -0.025 63.175 63.200 -0.001 0.000 0.879 72 S HN 0.642 nan 8.310 nan 0.000 0.528 73 I N -2.539 118.026 120.570 -0.007 0.000 3.283 73 I HA 0.504 4.559 4.170 -0.192 0.000 0.342 73 I C 1.332 177.421 176.117 -0.046 0.000 1.510 73 I CA -0.835 60.449 61.300 -0.027 0.000 1.006 73 I CB -0.222 37.778 38.000 0.001 0.000 1.596 73 I HN 0.689 nan 8.210 nan 0.000 0.509 74 K N 2.238 122.616 120.400 -0.037 0.000 2.032 74 K HA -0.104 4.101 4.320 -0.192 0.000 0.218 74 K C 0.784 177.331 176.600 -0.089 0.000 1.054 74 K CA 1.942 58.202 56.287 -0.045 0.000 0.941 74 K CB -0.733 31.753 32.500 -0.024 0.000 0.720 74 K HN 0.791 nan 8.250 nan 0.000 0.449 75 E N -1.498 118.636 120.200 -0.111 0.000 2.227 75 E HA 0.671 4.906 4.350 -0.192 0.000 0.268 75 E C -1.586 174.804 176.600 -0.350 0.000 0.907 75 E CA -1.043 55.212 56.400 -0.242 0.000 0.786 75 E CB 1.777 31.379 29.700 -0.163 0.000 1.191 75 E HN 0.227 nan 8.360 nan 0.000 0.411 76 L N 2.883 123.743 121.223 -0.605 0.000 2.505 76 L HA 0.423 4.648 4.340 -0.192 0.000 0.266 76 L C -2.096 174.345 176.870 -0.715 0.000 0.954 76 L CA -0.451 54.095 54.840 -0.490 0.000 0.852 76 L CB 1.154 43.054 42.059 -0.265 0.000 1.282 76 L HN 0.467 nan 8.230 nan 0.000 0.403 77 Y N 3.295 123.557 120.300 -0.063 0.000 2.391 77 Y HA 0.799 5.230 4.550 -0.198 0.000 0.341 77 Y C 0.262 176.119 175.900 -0.073 0.000 0.965 77 Y CA -0.854 57.200 58.100 -0.077 0.000 1.067 77 Y CB 2.043 40.460 38.460 -0.073 0.000 1.199 77 Y HN 0.710 nan 8.280 nan 0.000 0.450 78 A N 3.705 126.547 122.820 0.036 0.000 2.290 78 A HA 0.604 4.809 4.320 -0.192 0.000 0.310 78 A C -0.512 177.067 177.584 -0.008 0.000 1.202 78 A CA -0.826 51.218 52.037 0.012 0.000 0.837 78 A CB 0.654 19.657 19.000 0.006 0.000 1.139 78 A HN 0.708 nan 8.150 nan 0.000 0.509 79 K N 2.476 122.885 120.400 0.015 0.000 2.307 79 K HA 0.565 4.770 4.320 -0.192 0.000 0.263 79 K C -1.596 175.046 176.600 0.070 0.000 0.973 79 K CA -0.367 55.926 56.287 0.010 0.000 0.846 79 K CB 1.358 33.864 32.500 0.010 0.000 1.100 79 K HN 0.440 nan 8.250 nan 0.000 0.438 80 V N 4.498 124.484 119.914 0.119 0.000 2.350 80 V HA 0.234 4.239 4.120 -0.192 0.000 0.285 80 V C -0.770 175.419 176.094 0.159 0.000 1.014 80 V CA -0.907 61.498 62.300 0.176 0.000 0.831 80 V CB 1.434 33.418 31.823 0.268 0.000 1.000 80 V HN 0.762 nan 8.190 nan 0.000 0.433 81 D N 3.661 124.141 120.400 0.133 0.000 2.185 81 D HA 0.575 5.100 4.640 -0.192 0.000 0.247 81 D C -0.585 175.790 176.300 0.125 0.000 1.027 81 D CA -0.340 53.728 54.000 0.114 0.000 0.861 81 D CB 2.601 43.458 40.800 0.095 0.000 1.202 81 D HN 0.394 nan 8.370 nan 0.000 0.453 82 L N 2.090 123.372 121.223 0.097 0.000 2.313 82 L HA 0.558 4.783 4.340 -0.192 0.000 0.283 82 L C -1.341 175.584 176.870 0.092 0.000 1.013 82 L CA -0.319 54.580 54.840 0.098 0.000 0.816 82 L CB 0.938 43.002 42.059 0.009 0.000 1.236 82 L HN 0.306 nan 8.230 nan 0.000 0.419 83 I N 6.313 126.965 120.570 0.137 0.000 2.436 83 I HA 0.477 4.532 4.170 -0.192 0.000 0.289 83 I C -0.625 175.578 176.117 0.143 0.000 1.010 83 I CA -0.269 61.101 61.300 0.117 0.000 1.098 83 I CB 1.745 39.812 38.000 0.112 0.000 1.266 83 I HN 0.509 nan 8.210 nan 0.000 0.434 84 I N 5.435 126.067 120.570 0.104 0.000 2.498 84 I HA 0.258 4.313 4.170 -0.192 0.000 0.290 84 I C 0.224 176.391 176.117 0.084 0.000 1.032 84 I CA -0.594 60.772 61.300 0.110 0.000 1.073 84 I CB 1.808 39.853 38.000 0.074 0.000 1.251 84 I HN 0.801 nan 8.210 nan 0.000 0.426 85 N N 4.907 123.660 118.700 0.088 0.000 2.708 85 N HA -0.226 4.398 4.740 -0.192 0.000 0.249 85 N C 0.730 176.273 175.510 0.056 0.000 1.097 85 N CA 1.390 54.480 53.050 0.067 0.000 0.710 85 N CB -0.738 37.783 38.487 0.057 0.000 1.032 85 N HN 1.152 nan 8.380 nan 0.000 0.551 86 G N -3.197 105.640 108.800 0.062 0.000 2.205 86 G HA2 -0.089 3.755 3.960 -0.192 0.000 0.261 86 G HA3 -0.089 3.755 3.960 -0.192 0.000 0.261 86 G C 0.153 175.083 174.900 0.050 0.000 0.980 86 G CA 1.155 46.287 45.100 0.053 0.000 0.632 86 G HN 1.211 nan 8.290 nan 0.000 0.533 87 K N 0.623 121.054 120.400 0.051 0.000 2.206 87 K HA 0.787 4.992 4.320 -0.192 0.000 0.264 87 K C 0.149 176.778 176.600 0.048 0.000 0.967 87 K CA 0.282 56.595 56.287 0.043 0.000 0.844 87 K CB 1.025 33.546 32.500 0.036 0.000 1.099 87 K HN 0.526 nan 8.250 nan 0.000 0.441 88 T N 2.715 117.295 114.554 0.044 0.000 2.775 88 T HA 0.197 4.432 4.350 -0.192 0.000 0.287 88 T C 1.509 176.231 174.700 0.036 0.000 0.909 88 T CA 0.311 62.439 62.100 0.047 0.000 1.081 88 T CB -0.079 68.817 68.868 0.046 0.000 0.891 88 T HN 0.741 nan 8.240 nan 0.000 0.544 89 V N 2.762 122.695 119.914 0.032 0.000 3.174 89 V HA 0.461 4.465 4.120 -0.192 0.000 0.254 89 V C 0.306 176.409 176.094 0.015 0.000 1.120 89 V CA 0.273 62.584 62.300 0.018 0.000 1.114 89 V CB -0.246 31.581 31.823 0.006 0.000 0.756 89 V HN 0.545 nan 8.190 nan 0.000 0.467 90 L N 0.085 121.322 121.223 0.024 0.000 2.455 90 L HA 0.825 5.050 4.340 -0.192 0.000 0.264 90 L C -0.848 176.059 176.870 0.060 0.000 0.968 90 L CA -0.153 54.705 54.840 0.031 0.000 0.827 90 L CB 2.177 44.241 42.059 0.009 0.000 1.317 90 L HN 0.052 nan 8.230 nan 0.000 0.407 91 S N 3.286 119.031 115.700 0.075 0.000 2.557 91 S HA 0.713 5.068 4.470 -0.192 0.000 0.291 91 S C -1.873 172.819 174.600 0.153 0.000 1.116 91 S CA -0.349 57.910 58.200 0.098 0.000 0.992 91 S CB 0.876 64.113 63.200 0.062 0.000 1.028 91 S HN 0.663 nan 8.310 nan 0.000 0.484 92 Y N 2.708 123.018 120.300 0.017 0.000 2.457 92 Y HA 0.681 5.241 4.550 0.016 0.000 0.343 92 Y C -1.090 174.822 175.900 0.020 0.000 0.994 92 Y CA -0.463 57.645 58.100 0.015 0.000 1.031 92 Y CB 1.853 40.321 38.460 0.014 0.000 1.246 92 Y HN 0.541 nan 8.280 nan 0.000 0.449 93 S N 5.265 120.602 115.700 -0.605 0.000 2.532 93 S HA 0.442 4.797 4.470 -0.192 0.000 0.299 93 S C -1.375 172.789 174.600 -0.727 0.000 1.105 93 S CA -0.844 57.034 58.200 -0.536 0.000 1.018 93 S CB 1.592 64.651 63.200 -0.234 0.000 1.021 93 S HN 0.701 nan 8.310 nan 0.000 0.483 94 E N 1.510 121.407 120.200 -0.505 0.000 2.272 94 E HA 0.398 4.633 4.350 -0.192 0.000 0.269 94 E C -1.160 175.406 176.600 -0.056 0.000 0.877 94 E CA -0.567 55.664 56.400 -0.281 0.000 0.755 94 E CB 1.374 30.950 29.700 -0.207 0.000 1.192 94 E HN 0.469 nan 8.360 nan 0.000 0.422 95 T N 4.434 118.996 114.554 0.012 0.000 2.794 95 T HA 0.224 4.459 4.350 -0.192 0.000 0.296 95 T C 1.015 175.651 174.700 -0.107 0.000 0.949 95 T CA -0.056 62.050 62.100 0.010 0.000 1.101 95 T CB 0.589 69.496 68.868 0.066 0.000 0.905 95 T HN 0.447 nan 8.240 nan 0.000 0.516 96 L N 1.461 122.562 121.223 -0.203 0.000 2.467 96 L HA 0.294 4.519 4.340 -0.192 0.000 0.213 96 L C 0.354 177.072 176.870 -0.253 0.000 1.053 96 L CA 0.207 54.922 54.840 -0.210 0.000 0.847 96 L CB 0.503 42.435 42.059 -0.212 0.000 1.075 96 L HN 0.617 nan 8.230 nan 0.000 0.479 97 c N -0.549 117.864 118.600 -0.311 0.000 2.802 97 c HA 0.933 5.388 4.570 -0.192 0.000 0.307 97 c C 0.308 174.229 174.090 -0.281 0.000 1.222 97 c CA -0.946 55.223 56.329 -0.266 0.000 1.580 97 c CB 0.982 43.346 42.510 -0.243 0.000 2.119 97 c HN 0.477 nan 8.230 nan 0.000 0.479 98 G N 1.109 109.807 108.800 -0.171 0.000 2.328 98 G HA2 0.526 4.371 3.960 -0.192 0.000 0.299 98 G HA3 0.526 4.371 3.960 -0.192 0.000 0.299 98 G C -3.497 171.366 174.900 -0.061 0.000 1.435 98 G CA -0.652 44.382 45.100 -0.109 0.000 0.865 98 G HN 0.489 nan 8.290 nan 0.000 0.601 99 P HA 0.362 nan 4.420 nan 0.000 0.269 99 P C 1.075 178.364 177.300 -0.018 0.000 1.252 99 P CA 1.439 64.528 63.100 -0.019 0.000 0.780 99 P CB 0.702 32.400 31.700 -0.005 0.000 0.829 100 G N 1.787 110.572 108.800 -0.025 0.000 2.168 100 G HA2 -0.249 3.595 3.960 -0.192 0.000 0.263 100 G HA3 -0.249 3.595 3.960 -0.192 0.000 0.263 100 G C 0.358 175.241 174.900 -0.028 0.000 0.977 100 G CA 0.209 45.295 45.100 -0.023 0.000 0.659 100 G HN 0.820 nan 8.290 nan 0.000 0.533 101 L N -1.077 120.121 121.223 -0.041 0.000 3.393 101 L HA 0.856 5.081 4.340 -0.192 0.000 0.319 101 L C 0.776 177.599 176.870 -0.078 0.000 1.309 101 L CA 0.734 55.545 54.840 -0.047 0.000 0.962 101 L CB 0.074 42.114 42.059 -0.031 0.000 1.391 101 L HN 0.358 nan 8.230 nan 0.000 0.607 102 S N -0.125 115.524 115.700 -0.085 0.000 2.499 102 S HA 0.565 4.920 4.470 -0.192 0.000 0.279 102 S C 0.862 175.387 174.600 -0.124 0.000 1.219 102 S CA -0.251 57.876 58.200 -0.121 0.000 1.062 102 S CB 1.379 64.510 63.200 -0.115 0.000 0.978 102 S HN 0.597 nan 8.310 nan 0.000 0.489 103 K N 2.203 122.500 120.400 -0.171 0.000 2.533 103 K HA 0.396 4.601 4.320 -0.192 0.000 0.202 103 K C -1.106 175.358 176.600 -0.226 0.000 1.096 103 K CA 0.159 56.349 56.287 -0.162 0.000 1.056 103 K CB 0.419 32.831 32.500 -0.146 0.000 0.890 103 K HN 0.474 nan 8.250 nan 0.000 0.552 104 L N 1.060 122.094 121.223 -0.314 0.000 2.562 104 L HA 0.247 4.472 4.340 -0.192 0.000 0.266 104 L C 0.327 176.949 176.870 -0.414 0.000 0.949 104 L CA -0.390 54.139 54.840 -0.519 0.000 0.879 104 L CB 1.722 43.130 42.059 -1.084 0.000 1.278 104 L HN -0.089 nan 8.230 nan 0.000 0.404 105 I N 2.462 122.924 120.570 -0.180 0.000 2.567 105 I HA -0.217 3.838 4.170 -0.192 0.000 0.257 105 I C 1.610 177.741 176.117 0.024 0.000 1.184 105 I CA 1.744 63.026 61.300 -0.030 0.000 1.451 105 I CB -0.173 37.873 38.000 0.077 0.000 1.089 105 I HN 0.620 nan 8.210 nan 0.000 0.441 106 F N -1.253 118.716 119.950 0.031 0.000 2.732 106 F HA 0.365 4.775 4.527 -0.195 0.000 0.303 106 F C 1.211 177.001 175.800 -0.016 0.000 1.110 106 F CA -1.624 56.389 58.000 0.022 0.000 1.355 106 F CB -2.264 36.766 39.000 0.050 0.000 1.081 106 F HN -0.176 nan 8.300 nan 0.000 0.565 107 c N 2.668 121.134 118.600 -0.224 0.000 2.608 107 c HA 0.348 4.803 4.570 -0.192 0.000 0.407 107 c C 1.922 175.996 174.090 -0.026 0.000 1.322 107 c CA 1.127 57.376 56.329 -0.134 0.000 1.778 107 c CB -0.229 42.165 42.510 -0.195 0.000 2.654 107 c HN 1.060 nan 8.230 nan 0.000 0.622 108 G N 1.578 110.368 108.800 -0.018 0.000 2.268 108 G HA2 -0.206 3.639 3.960 -0.192 0.000 0.240 108 G HA3 -0.206 3.639 3.960 -0.192 0.000 0.240 108 G C 0.198 175.116 174.900 0.029 0.000 1.010 108 G CA 0.027 45.128 45.100 0.003 0.000 0.618 108 G HN 0.700 nan 8.290 nan 0.000 0.516 109 K N 1.921 122.360 120.400 0.064 0.000 2.504 109 K HA 0.081 4.286 4.320 -0.192 0.000 0.278 109 K C 0.989 177.610 176.600 0.035 0.000 1.025 109 K CA 0.562 56.889 56.287 0.067 0.000 1.093 109 K CB 0.456 33.015 32.500 0.098 0.000 0.873 109 K HN 0.437 nan 8.250 nan 0.000 0.483 110 K N 2.456 122.873 120.400 0.028 0.000 2.120 110 K HA 0.081 4.286 4.320 -0.192 0.000 0.245 110 K C 0.416 177.019 176.600 0.005 0.000 1.024 110 K CA -0.499 55.797 56.287 0.015 0.000 0.906 110 K CB 0.520 33.031 32.500 0.018 0.000 1.051 110 K HN 0.370 nan 8.250 nan 0.000 0.491 111 K N 0.061 120.460 120.400 -0.001 0.000 2.484 111 K HA -0.063 4.142 4.320 -0.192 0.000 0.280 111 K C 0.730 177.319 176.600 -0.017 0.000 1.013 111 K CA 1.303 57.583 56.287 -0.012 0.000 1.029 111 K CB -0.070 32.427 32.500 -0.006 0.000 0.902 111 K HN 0.821 nan 8.250 nan 0.000 0.481 112 G N 2.509 111.282 108.800 -0.045 0.000 2.175 112 G HA2 -0.193 3.652 3.960 -0.192 0.000 0.244 112 G HA3 -0.193 3.652 3.960 -0.192 0.000 0.244 112 G C -0.253 174.602 174.900 -0.075 0.000 0.982 112 G CA -0.157 44.906 45.100 -0.062 0.000 0.641 112 G HN 0.610 nan 8.290 nan 0.000 0.527 113 E N 0.994 121.164 120.200 -0.050 0.000 2.366 113 E HA 0.260 4.495 4.350 -0.192 0.000 0.266 113 E C -0.042 176.495 176.600 -0.105 0.000 1.051 113 E CA -0.372 56.028 56.400 -0.001 0.000 0.884 113 E CB 0.289 30.011 29.700 0.035 0.000 1.006 113 E HN 0.538 nan 8.360 nan 0.000 0.417 114 H N 2.402 121.447 119.070 -0.041 0.000 2.969 114 H HA 0.108 4.549 4.556 -0.192 0.000 0.269 114 H C 0.141 175.273 175.328 -0.327 0.000 1.223 114 H CA -0.427 55.523 56.048 -0.164 0.000 1.400 114 H CB 0.179 29.941 29.762 0.001 0.000 1.500 114 H HN 0.174 nan 8.280 nan 0.000 0.486 115 L N 4.178 125.180 121.223 -0.369 0.000 2.490 115 L HA -0.001 4.224 4.340 -0.192 0.000 0.274 115 L C -0.825 175.563 176.870 -0.804 0.000 1.201 115 L CA 0.567 55.116 54.840 -0.485 0.000 0.869 115 L CB -0.016 41.740 42.059 -0.505 0.000 1.123 115 L HN 0.446 nan 8.230 nan 0.000 0.484 116 Y N 3.838 123.982 120.300 -0.261 0.000 2.457 116 Y HA 0.457 4.892 4.550 -0.192 0.000 0.343 116 Y C -1.127 174.675 175.900 -0.163 0.000 0.994 116 Y CA -0.678 57.323 58.100 -0.165 0.000 1.031 116 Y CB 1.546 39.959 38.460 -0.078 0.000 1.246 116 Y HN 0.390 nan 8.280 nan 0.000 0.449 117 Y N 3.442 123.700 120.300 -0.071 0.000 2.386 117 Y HA 0.486 4.921 4.550 -0.191 0.000 0.334 117 Y C -1.256 174.651 175.900 0.012 0.000 1.002 117 Y CA -1.034 57.059 58.100 -0.012 0.000 1.068 117 Y CB 1.529 39.992 38.460 0.006 0.000 1.203 117 Y HN 0.641 nan 8.280 nan 0.000 0.443 118 E N 4.835 124.748 120.200 -0.477 0.000 2.260 118 E HA 0.736 4.971 4.350 -0.192 0.000 0.266 118 E C -0.951 175.258 176.600 -0.651 0.000 0.887 118 E CA -0.950 55.170 56.400 -0.466 0.000 0.777 118 E CB 2.069 31.644 29.700 -0.207 0.000 1.205 118 E HN 0.916 nan 8.360 nan 0.000 0.414 119 G N 2.506 110.948 108.800 -0.597 0.000 2.316 119 G HA2 0.327 4.172 3.960 -0.192 0.000 0.296 119 G HA3 0.327 4.172 3.960 -0.192 0.000 0.296 119 G C -3.311 171.491 174.900 -0.163 0.000 1.399 119 G CA -0.888 43.917 45.100 -0.491 0.000 0.833 119 G HN 0.374 nan 8.290 nan 0.000 0.565 120 P HA 0.442 nan 4.420 nan 0.000 0.285 120 P C -0.102 177.171 177.300 -0.046 0.000 1.259 120 P CA -0.345 62.709 63.100 -0.075 0.000 0.794 120 P CB 1.392 33.031 31.700 -0.102 0.000 0.940 121 I N 3.231 123.638 120.570 -0.273 0.000 2.421 121 I HA 0.037 4.092 4.170 -0.192 0.000 0.291 121 I C 1.253 177.075 176.117 -0.491 0.000 1.089 121 I CA 0.311 61.357 61.300 -0.423 0.000 1.354 121 I CB 0.125 37.694 38.000 -0.719 0.000 1.413 121 I HN 0.335 nan 8.210 nan 0.000 0.513 122 T N 5.050 119.422 114.554 -0.303 0.000 2.793 122 T HA 0.740 4.975 4.350 -0.192 0.000 0.299 122 T C 0.039 174.585 174.700 -0.257 0.000 1.038 122 T CA -0.612 61.292 62.100 -0.328 0.000 0.948 122 T CB 1.168 69.894 68.868 -0.238 0.000 1.231 122 T HN 0.485 nan 8.240 nan 0.000 0.538 123 L N -0.411 120.687 121.223 -0.209 0.000 3.141 123 L HA 0.730 4.955 4.340 -0.192 0.000 0.254 123 L C 1.106 177.980 176.870 0.007 0.000 0.951 123 L CA -0.492 54.286 54.840 -0.103 0.000 1.138 123 L CB 0.161 42.171 42.059 -0.083 0.000 1.685 123 L HN 0.962 nan 8.230 nan 0.000 0.556 124 G N 1.349 110.145 108.800 -0.007 0.000 2.442 124 G HA2 0.418 4.263 3.960 -0.192 0.000 0.219 124 G HA3 0.418 4.263 3.960 -0.192 0.000 0.219 124 G C 1.063 175.964 174.900 0.002 0.000 1.141 124 G CA 1.838 46.943 45.100 0.008 0.000 0.763 124 G HN 2.457 nan 8.290 nan 0.000 0.554 125 I N 0.024 120.574 120.570 -0.032 0.000 2.648 125 I HA 0.669 4.724 4.170 -0.192 0.000 0.284 125 I C 1.749 177.893 176.117 0.046 0.000 1.153 125 I CA 0.646 61.935 61.300 -0.018 0.000 1.426 125 I CB -0.468 37.502 38.000 -0.049 0.000 1.381 125 I HN 0.419 nan 8.210 nan 0.000 0.571 126 K N 3.387 123.814 120.400 0.045 0.000 2.487 126 K HA 0.369 4.574 4.320 -0.192 0.000 0.192 126 K C 0.566 177.221 176.600 0.092 0.000 1.027 126 K CA 1.239 57.576 56.287 0.083 0.000 1.054 126 K CB -0.324 32.190 32.500 0.022 0.000 0.824 126 K HN 1.257 nan 8.250 nan 0.000 0.510 127 E N -0.671 119.568 120.200 0.065 0.000 2.584 127 E HA 0.197 4.432 4.350 -0.192 0.000 0.295 127 E C -0.732 175.890 176.600 0.037 0.000 1.109 127 E CA -0.615 55.822 56.400 0.062 0.000 0.900 127 E CB 0.684 30.401 29.700 0.029 0.000 1.195 127 E HN 0.302 nan 8.360 nan 0.000 0.433 128 I N -0.018 120.587 120.570 0.057 0.000 2.892 128 I HA 0.349 4.404 4.170 -0.192 0.000 0.287 128 I C -2.085 174.039 176.117 0.012 0.000 1.205 128 I CA -1.624 59.704 61.300 0.047 0.000 1.409 128 I CB -0.255 37.801 38.000 0.094 0.000 1.367 128 I HN 0.358 nan 8.210 nan 0.000 0.597 129 P HA 0.038 nan 4.420 nan 0.000 0.270 129 P C -1.105 176.211 177.300 0.026 0.000 1.227 129 P CA 0.019 63.011 63.100 -0.179 0.000 0.788 129 P CB 0.369 31.692 31.700 -0.627 0.000 0.926 130 Q N 1.325 121.120 119.800 -0.008 0.000 2.227 130 Q HA 0.471 4.696 4.340 -0.192 0.000 0.245 130 Q C 0.199 176.252 176.000 0.088 0.000 0.926 130 Q CA -0.451 55.370 55.803 0.031 0.000 0.895 130 Q CB 1.290 30.016 28.738 -0.020 0.000 1.230 130 Q HN 0.346 nan 8.270 nan 0.000 0.450 131 R N -0.096 120.315 120.500 -0.148 0.000 4.129 131 R HA -0.147 4.078 4.340 -0.192 0.000 0.250 131 R C -1.260 175.035 176.300 -0.009 0.000 0.241 131 R CA 1.025 56.952 56.100 -0.288 0.000 0.886 131 R CB -0.949 29.370 30.300 0.031 0.000 1.080 131 R HN 0.689 nan 8.270 nan 0.000 0.520 132 D N 0.902 121.411 120.400 0.182 0.000 2.381 132 D HA 0.510 5.035 4.640 -0.192 0.000 0.235 132 D C -1.177 175.271 176.300 0.247 0.000 1.068 132 D CA 0.104 54.189 54.000 0.142 0.000 0.832 132 D CB 1.010 41.916 40.800 0.177 0.000 1.101 132 D HN 0.408 nan 8.370 nan 0.000 0.515 133 Y N -1.617 118.721 120.300 0.064 0.000 2.689 133 Y HA 0.647 5.080 4.550 -0.195 0.000 0.333 133 Y C -0.957 174.997 175.900 0.091 0.000 1.208 133 Y CA -1.200 56.940 58.100 0.066 0.000 1.055 133 Y CB 0.801 39.288 38.460 0.045 0.000 1.304 133 Y HN -0.026 nan 8.280 nan 0.000 0.455 134 T N 2.749 117.449 114.554 0.243 0.000 2.823 134 T HA 0.623 4.857 4.350 -0.192 0.000 0.279 134 T C -0.683 174.193 174.700 0.293 0.000 0.998 134 T CA -0.443 61.779 62.100 0.204 0.000 0.994 134 T CB 0.820 69.781 68.868 0.155 0.000 0.960 134 T HN 0.549 nan 8.240 nan 0.000 0.448 135 I N 2.964 123.715 120.570 0.301 0.000 2.354 135 I HA 0.232 4.287 4.170 -0.192 0.000 0.286 135 I C 0.278 176.575 176.117 0.299 0.000 1.007 135 I CA -0.566 60.913 61.300 0.297 0.000 1.167 135 I CB 1.463 39.636 38.000 0.288 0.000 1.320 135 I HN 0.524 nan 8.210 nan 0.000 0.458 136 T N 6.000 120.683 114.554 0.216 0.000 2.749 136 T HA 0.479 4.714 4.350 -0.192 0.000 0.295 136 T C 0.112 174.919 174.700 0.178 0.000 0.936 136 T CA -0.403 61.804 62.100 0.179 0.000 1.060 136 T CB 0.860 69.804 68.868 0.127 0.000 0.904 136 T HN 0.647 nan 8.240 nan 0.000 0.500 137 A N 4.475 127.407 122.820 0.186 0.000 2.323 137 A HA 0.615 4.819 4.320 -0.192 0.000 0.305 137 A C 0.043 177.677 177.584 0.083 0.000 1.275 137 A CA -0.791 51.341 52.037 0.158 0.000 0.804 137 A CB 0.589 19.731 19.000 0.237 0.000 1.152 137 A HN 0.770 nan 8.150 nan 0.000 0.487 138 R N 3.633 124.170 120.500 0.062 0.000 2.343 138 R HA 0.599 4.824 4.340 -0.192 0.000 0.320 138 R C -1.321 174.991 176.300 0.020 0.000 0.956 138 R CA -0.521 55.598 56.100 0.032 0.000 0.836 138 R CB 0.695 31.020 30.300 0.040 0.000 1.151 138 R HN 0.722 nan 8.270 nan 0.000 0.450 139 L N 4.355 125.573 121.223 -0.009 0.000 2.312 139 L HA 0.471 4.696 4.340 -0.192 0.000 0.281 139 L C 0.378 177.256 176.870 0.014 0.000 1.070 139 L CA -0.564 54.272 54.840 -0.007 0.000 0.805 139 L CB 1.606 43.637 42.059 -0.047 0.000 1.174 139 L HN 0.789 nan 8.230 nan 0.000 0.434 140 T N -1.321 113.266 114.554 0.056 0.000 2.864 140 T HA 0.566 4.801 4.350 -0.192 0.000 0.289 140 T C -0.525 174.244 174.700 0.115 0.000 1.082 140 T CA -0.951 61.198 62.100 0.082 0.000 1.009 140 T CB 2.323 71.251 68.868 0.099 0.000 1.234 140 T HN 0.627 nan 8.240 nan 0.000 0.526 141 N N -0.661 118.110 118.700 0.119 0.000 3.100 141 N HA 0.236 4.861 4.740 -0.192 0.000 0.344 141 N C 1.173 176.793 175.510 0.184 0.000 1.413 141 N CA -0.549 52.552 53.050 0.084 0.000 0.752 141 N CB 0.200 38.699 38.487 0.020 0.000 1.519 141 N HN 0.794 nan 8.380 nan 0.000 0.620 142 E N -0.284 119.984 120.200 0.114 0.000 2.169 142 E HA -0.244 3.991 4.350 -0.192 0.000 0.202 142 E C -0.368 176.294 176.600 0.104 0.000 1.016 142 E CA 1.731 58.213 56.400 0.136 0.000 0.817 142 E CB -0.537 29.201 29.700 0.062 0.000 0.736 142 E HN 0.619 nan 8.360 nan 0.000 0.462 143 D N 0.442 120.884 120.400 0.070 0.000 2.342 143 D HA 0.111 4.636 4.640 -0.192 0.000 0.221 143 D C 0.330 176.652 176.300 0.037 0.000 1.101 143 D CA -0.116 53.909 54.000 0.043 0.000 0.837 143 D CB 0.302 41.119 40.800 0.029 0.000 0.938 143 D HN 0.102 nan 8.370 nan 0.000 0.508 144 R N -0.723 119.811 120.500 0.057 0.000 3.954 144 R HA -0.159 4.066 4.340 -0.192 0.000 0.422 144 R C 0.271 176.592 176.300 0.035 0.000 1.091 144 R CA 0.749 56.870 56.100 0.036 0.000 1.168 144 R CB -2.190 28.111 30.300 0.001 0.000 1.752 144 R HN 0.265 nan 8.270 nan 0.000 0.547 145 A N 0.931 123.774 122.820 0.038 0.000 2.407 145 A HA 0.365 4.570 4.320 -0.192 0.000 0.248 145 A C 0.518 178.119 177.584 0.030 0.000 1.082 145 A CA 0.366 52.420 52.037 0.029 0.000 0.785 145 A CB 0.405 19.419 19.000 0.024 0.000 1.020 145 A HN 0.127 nan 8.150 nan 0.000 0.489 146 T N 2.472 117.041 114.554 0.025 0.000 2.752 146 T HA 0.287 4.522 4.350 -0.192 0.000 0.295 146 T C 1.378 176.082 174.700 0.007 0.000 0.923 146 T CA -0.264 61.849 62.100 0.021 0.000 1.112 146 T CB 0.663 69.548 68.868 0.029 0.000 0.884 146 T HN 0.393 nan 8.240 nan 0.000 0.525 147 V N 2.674 122.582 119.914 -0.009 0.000 2.426 147 V HA 0.393 4.398 4.120 -0.192 0.000 0.242 147 V C 0.994 177.047 176.094 -0.068 0.000 1.036 147 V CA 1.041 63.320 62.300 -0.035 0.000 1.044 147 V CB -0.254 31.544 31.823 -0.040 0.000 0.688 147 V HN 0.973 nan 8.190 nan 0.000 0.462 148 A N -1.683 121.086 122.820 -0.083 0.000 2.604 148 A HA 0.686 4.891 4.320 -0.192 0.000 0.295 148 A C -1.583 175.941 177.584 -0.100 0.000 1.067 148 A CA -0.225 51.724 52.037 -0.147 0.000 0.683 148 A CB 1.819 20.626 19.000 -0.321 0.000 1.281 148 A HN 0.242 nan 8.150 nan 0.000 0.407 149 c N 1.518 120.076 118.600 -0.069 0.000 2.716 149 c HA 0.830 5.284 4.570 -0.192 0.000 0.366 149 c C -0.298 173.826 174.090 0.056 0.000 1.073 149 c CA 0.537 56.868 56.329 0.004 0.000 1.260 149 c CB 0.142 42.683 42.510 0.051 0.000 1.755 149 c HN 1.924 nan 8.230 nan 0.000 0.475 150 A N 4.718 127.551 122.820 0.022 0.000 2.355 150 A HA 0.738 4.943 4.320 -0.192 0.000 0.317 150 A C -1.041 176.527 177.584 -0.026 0.000 1.094 150 A CA -0.309 51.709 52.037 -0.032 0.000 0.764 150 A CB 0.858 19.633 19.000 -0.375 0.000 1.230 150 A HN 0.820 nan 8.150 nan 0.000 0.448 151 D N 2.128 122.520 120.400 -0.014 0.000 2.380 151 D HA 0.395 4.920 4.640 -0.192 0.000 0.230 151 D C -0.951 175.347 176.300 -0.003 0.000 1.154 151 D CA 0.687 54.715 54.000 0.047 0.000 0.859 151 D CB 0.359 41.200 40.800 0.068 0.000 1.045 151 D HN 0.314 nan 8.370 nan 0.000 0.495 152 F N 0.838 120.858 119.950 0.118 0.000 2.404 152 F HA 0.203 4.629 4.527 -0.168 0.000 0.345 152 F C 1.340 177.180 175.800 0.067 0.000 1.110 152 F CA -0.309 57.751 58.000 0.101 0.000 1.130 152 F CB 1.210 40.234 39.000 0.039 0.000 1.129 152 F HN -0.081 nan 8.300 nan 0.000 0.500 153 T N 3.821 118.534 114.554 0.265 0.000 2.743 153 T HA 0.487 4.721 4.350 -0.192 0.000 0.292 153 T C -0.414 174.313 174.700 0.044 0.000 0.972 153 T CA -0.548 61.643 62.100 0.152 0.000 0.967 153 T CB 0.725 69.728 68.868 0.225 0.000 0.926 153 T HN 0.222 nan 8.240 nan 0.000 0.459 154 V N 4.804 124.586 119.914 -0.221 0.000 2.435 154 V HA 0.467 4.472 4.120 -0.192 0.000 0.290 154 V C 0.005 175.896 176.094 -0.339 0.000 1.030 154 V CA -0.910 61.139 62.300 -0.418 0.000 0.881 154 V CB 1.495 32.763 31.823 -0.926 0.000 0.983 154 V HN 0.735 nan 8.190 nan 0.000 0.445 155 K N 3.556 123.871 120.400 -0.142 0.000 2.572 155 K HA 0.404 4.609 4.320 -0.192 0.000 0.244 155 K C -0.820 175.748 176.600 -0.055 0.000 0.965 155 K CA -0.526 55.756 56.287 -0.008 0.000 0.943 155 K CB 1.319 33.942 32.500 0.206 0.000 1.154 155 K HN 0.579 nan 8.250 nan 0.000 0.447 156 N N 2.504 121.044 118.700 -0.267 0.000 2.558 156 N HA 0.169 4.794 4.740 -0.192 0.000 0.242 156 N C -1.207 173.997 175.510 -0.511 0.000 0.979 156 N CA -0.403 52.512 53.050 -0.225 0.000 0.931 156 N CB 0.451 38.884 38.487 -0.090 0.000 1.122 156 N HN 0.411 nan 8.380 nan 0.000 0.508 157 Y N 3.031 123.411 120.300 0.134 0.000 2.720 157 Y HA 0.332 4.772 4.550 -0.184 0.000 0.268 157 Y C 1.341 177.375 175.900 0.224 0.000 1.142 157 Y CA -0.329 57.906 58.100 0.224 0.000 1.193 157 Y CB 0.410 38.905 38.460 0.059 0.000 1.176 157 Y HN 0.441 nan 8.280 nan 0.000 0.542 158 L N 0.131 121.458 121.223 0.174 0.000 2.049 158 L HA -0.118 4.107 4.340 -0.192 0.000 0.203 158 L C 2.253 179.194 176.870 0.119 0.000 1.074 158 L CA 1.862 56.779 54.840 0.129 0.000 0.749 158 L CB -0.642 41.452 42.059 0.057 0.000 0.907 158 L HN 0.549 nan 8.230 nan 0.000 0.439 159 D N -1.253 119.179 120.400 0.053 0.000 2.309 159 D HA -0.171 4.354 4.640 -0.192 0.000 0.212 159 D C 0.850 177.114 176.300 -0.060 0.000 0.968 159 D CA 0.721 54.700 54.000 -0.035 0.000 0.882 159 D CB -0.521 40.211 40.800 -0.114 0.000 0.918 159 D HN 0.195 nan 8.370 nan 0.000 0.503 160 Y N 0.000 120.331 120.300 0.051 0.000 2.660 160 Y HA 0.000 4.435 4.550 -0.191 0.000 0.201 160 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 160 Y CB 0.000 38.533 38.460 0.121 0.000 1.050 160 Y HN 0.000 nan 8.280 nan 0.000 0.758