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 1tu4_1_B DATA FIRST_RESID 18 DATA SEQUENCE ICQFKLVLLG ESAVGKSSLV LRFVKGQFXX XQESTIGAAF LTQTVCLDDT DATA SEQUENCE TVKFEIWDTA GQERYHSLAP XYYRGAQAAI VVYDITNEES FARAKNWVKE DATA SEQUENCE LQRQASPNIV IALSGNKADL ANKRAVDFQE AQSYADDNSL LFXETSAKTS DATA SEQUENCE XNVNEIFXAI AKKLP 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.145 176.117 0.046 0.000 1.063 18 I CA 0.000 61.324 61.300 0.041 0.000 1.566 18 I CB 0.000 38.023 38.000 0.038 0.000 1.214 19 C N 5.234 124.568 119.300 0.057 0.000 2.328 19 C HA 0.802 5.262 4.460 0.000 0.000 0.378 19 C C -0.353 174.699 174.990 0.102 0.000 1.249 19 C CA 0.207 59.265 59.018 0.067 0.000 2.204 19 C CB 1.738 29.509 27.740 0.050 0.000 2.218 19 C HN 0.948 nan 8.230 nan 0.000 0.564 20 Q N 1.513 121.397 119.800 0.141 0.000 2.443 20 Q HA 0.526 4.867 4.340 0.000 0.000 0.258 20 Q C -1.770 174.388 176.000 0.264 0.000 0.967 20 Q CA -0.387 55.514 55.803 0.163 0.000 0.951 20 Q CB 1.659 30.459 28.738 0.104 0.000 1.459 20 Q HN 0.862 nan 8.270 nan 0.000 0.415 21 F N 0.068 120.005 119.950 -0.023 0.000 2.686 21 F HA 0.636 5.163 4.527 0.001 0.000 0.311 21 F C -1.710 174.131 175.800 0.068 0.000 1.128 21 F CA -1.108 56.892 58.000 0.001 0.000 0.946 21 F CB 1.208 40.172 39.000 -0.060 0.000 1.336 21 F HN 0.251 nan 8.300 nan 0.000 0.457 22 K N 2.332 122.794 120.400 0.104 0.000 2.248 22 K HA 0.575 4.895 4.320 0.000 0.000 0.281 22 K C -1.419 175.272 176.600 0.151 0.000 1.054 22 K CA -0.717 55.630 56.287 0.100 0.000 0.903 22 K CB 1.709 34.371 32.500 0.270 0.000 1.077 22 K HN 0.673 nan 8.250 nan 0.000 0.474 23 L N 3.824 125.075 121.223 0.047 0.000 2.317 23 L HA 0.483 4.823 4.340 0.000 0.000 0.281 23 L C -1.136 175.882 176.870 0.247 0.000 1.024 23 L CA -0.684 54.269 54.840 0.189 0.000 0.810 23 L CB 1.806 43.983 42.059 0.198 0.000 1.240 23 L HN 0.376 nan 8.230 nan 0.000 0.427 24 V N 6.341 126.398 119.914 0.238 0.000 2.555 24 V HA 0.568 4.688 4.120 0.000 0.000 0.302 24 V C -0.754 175.407 176.094 0.112 0.000 1.038 24 V CA -0.635 61.812 62.300 0.245 0.000 0.887 24 V CB 1.912 33.904 31.823 0.282 0.000 0.991 24 V HN 0.714 nan 8.190 nan 0.000 0.434 25 L N 7.407 128.678 121.223 0.080 0.000 2.287 25 L HA 0.621 4.961 4.340 0.000 0.000 0.287 25 L C -0.682 176.109 176.870 -0.133 0.000 1.022 25 L CA -0.277 54.549 54.840 -0.022 0.000 0.814 25 L CB 1.403 43.477 42.059 0.025 0.000 1.217 25 L HN 0.434 nan 8.230 nan 0.000 0.420 26 L N 2.536 123.586 121.223 -0.288 0.000 2.333 26 L HA 1.024 5.364 4.340 0.000 0.000 0.263 26 L C 0.194 176.662 176.870 -0.670 0.000 1.014 26 L CA -0.668 53.772 54.840 -0.667 0.000 0.820 26 L CB 2.260 43.706 42.059 -1.022 0.000 1.352 26 L HN 0.740 nan 8.230 nan 0.000 0.421 27 G N 0.150 108.442 108.800 -0.846 0.000 2.350 27 G HA2 0.158 4.119 3.960 0.000 0.000 0.304 27 G HA3 0.158 4.119 3.960 0.000 0.000 0.304 27 G C -1.648 173.263 174.900 0.018 0.000 1.421 27 G CA -0.866 44.029 45.100 -0.341 0.000 0.934 27 G HN 0.320 nan 8.290 nan 0.000 0.632 28 E N 0.143 120.494 120.200 0.252 0.000 2.410 28 E HA 0.400 4.750 4.350 0.000 0.000 0.255 28 E C 1.207 177.951 176.600 0.239 0.000 1.194 28 E CA 0.258 56.858 56.400 0.333 0.000 0.955 28 E CB 0.847 30.730 29.700 0.306 0.000 0.988 28 E HN 0.907 nan 8.360 nan 0.000 0.461 29 S N -0.478 115.373 115.700 0.253 0.000 2.549 29 S HA 0.325 4.795 4.470 0.000 0.000 0.283 29 S C 0.758 175.436 174.600 0.130 0.000 1.320 29 S CA 0.046 58.353 58.200 0.178 0.000 1.058 29 S CB 0.711 64.007 63.200 0.160 0.000 0.882 29 S HN 0.865 nan 8.310 nan 0.000 0.498 30 A N 1.372 124.252 122.820 0.099 0.000 3.080 30 A HA -0.188 4.132 4.320 0.000 0.000 0.254 30 A C 1.181 178.809 177.584 0.073 0.000 1.277 30 A CA 0.991 53.073 52.037 0.076 0.000 1.065 30 A CB -2.939 16.104 19.000 0.072 0.000 1.160 30 A HN 2.111 nan 8.150 nan 0.000 0.886 31 V N -3.714 116.250 119.914 0.083 0.000 2.871 31 V HA 0.503 4.623 4.120 0.000 0.000 0.256 31 V C 1.873 177.991 176.094 0.040 0.000 1.082 31 V CA 1.454 63.799 62.300 0.075 0.000 1.105 31 V CB -0.204 31.680 31.823 0.101 0.000 0.713 31 V HN 2.514 nan 8.190 nan 0.000 0.473 32 G N 0.227 109.050 108.800 0.039 0.000 2.189 32 G HA2 -0.154 3.806 3.960 0.000 0.000 0.113 32 G HA3 -0.154 3.806 3.960 0.000 0.000 0.113 32 G C 0.399 175.318 174.900 0.033 0.000 1.038 32 G CA 0.174 45.291 45.100 0.028 0.000 0.704 32 G HN 0.447 nan 8.290 nan 0.000 0.490 33 K N 0.353 120.774 120.400 0.034 0.000 2.002 33 K HA -0.040 4.280 4.320 0.000 0.000 0.209 33 K C 2.560 179.195 176.600 0.059 0.000 1.048 33 K CA 1.721 58.032 56.287 0.039 0.000 0.930 33 K CB -0.231 32.280 32.500 0.018 0.000 0.714 33 K HN 0.265 nan 8.250 nan 0.000 0.438 34 S N 0.854 116.579 115.700 0.041 0.000 2.382 34 S HA -0.091 4.379 4.470 0.000 0.000 0.228 34 S C 2.107 176.716 174.600 0.016 0.000 1.027 34 S CA 1.254 59.471 58.200 0.028 0.000 0.991 34 S CB -0.110 63.094 63.200 0.006 0.000 0.823 34 S HN 0.218 nan 8.310 nan 0.000 0.469 35 S N 1.394 117.103 115.700 0.015 0.000 2.383 35 S HA 0.049 4.519 4.470 0.000 0.000 0.227 35 S C 1.716 176.337 174.600 0.034 0.000 1.026 35 S CA 0.507 58.711 58.200 0.007 0.000 0.981 35 S CB -0.295 62.908 63.200 0.004 0.000 0.818 35 S HN 0.210 nan 8.310 nan 0.000 0.472 36 L N 1.245 122.513 121.223 0.075 0.000 2.017 36 L HA 0.006 4.346 4.340 0.000 0.000 0.208 36 L C 2.374 179.350 176.870 0.176 0.000 1.073 36 L CA 1.482 56.412 54.840 0.150 0.000 0.745 36 L CB -1.138 41.034 42.059 0.188 0.000 0.894 36 L HN 0.233 nan 8.230 nan 0.000 0.432 37 V N -1.132 118.872 119.914 0.149 0.000 2.591 37 V HA -0.156 3.964 4.120 0.000 0.000 0.249 37 V C 2.360 178.431 176.094 -0.039 0.000 1.053 37 V CA 0.926 63.255 62.300 0.049 0.000 1.068 37 V CB 0.110 32.006 31.823 0.121 0.000 0.689 37 V HN 0.375 nan 8.190 nan 0.000 0.462 38 L N 0.432 121.644 121.223 -0.019 0.000 2.046 38 L HA -0.075 4.265 4.340 0.000 0.000 0.208 38 L C 2.525 179.350 176.870 -0.075 0.000 1.077 38 L CA 2.091 56.899 54.840 -0.053 0.000 0.747 38 L CB -0.883 41.136 42.059 -0.067 0.000 0.896 38 L HN 0.252 nan 8.230 nan 0.000 0.432 39 R N -1.110 119.363 120.500 -0.044 0.000 2.080 39 R HA -0.238 4.102 4.340 0.000 0.000 0.236 39 R C 2.194 178.444 176.300 -0.084 0.000 1.137 39 R CA 1.989 58.063 56.100 -0.043 0.000 0.943 39 R CB -1.138 29.167 30.300 0.009 0.000 0.846 39 R HN 0.415 nan 8.270 nan 0.000 0.431 40 F N 0.540 120.302 119.950 -0.313 0.000 2.091 40 F HA -0.187 4.340 4.527 0.000 0.000 0.299 40 F C 1.731 177.278 175.800 -0.423 0.000 1.103 40 F CA 1.833 59.522 58.000 -0.519 0.000 1.228 40 F CB -0.451 37.798 39.000 -1.250 0.000 0.984 40 F HN -0.022 nan 8.300 nan 0.000 0.477 41 V N -1.868 117.731 119.914 -0.525 0.000 3.620 41 V HA 0.186 4.306 4.120 0.000 0.000 0.286 41 V C 0.803 176.707 176.094 -0.316 0.000 1.288 41 V CA 0.198 62.183 62.300 -0.524 0.000 1.178 41 V CB -1.477 30.137 31.823 -0.349 0.000 0.986 41 V HN 0.417 nan 8.190 nan 0.000 0.431 42 K N 1.118 121.368 120.400 -0.251 0.000 3.156 42 K HA -0.211 4.109 4.320 0.000 0.000 0.266 42 K C 1.169 177.699 176.600 -0.117 0.000 0.966 42 K CA 0.532 56.721 56.287 -0.163 0.000 0.719 42 K CB -1.824 30.575 32.500 -0.167 0.000 1.333 42 K HN 1.348 nan 8.250 nan 0.000 0.468 43 G N 0.003 108.745 108.800 -0.097 0.000 2.189 43 G HA2 -0.335 3.626 3.960 0.000 0.000 0.267 43 G HA3 -0.335 3.626 3.960 0.000 0.000 0.267 43 G C 0.034 174.921 174.900 -0.021 0.000 0.975 43 G CA 0.459 45.524 45.100 -0.058 0.000 0.644 43 G HN 0.384 nan 8.290 nan 0.000 0.537 44 Q N 0.134 119.903 119.800 -0.052 0.000 3.184 44 Q HA 0.404 4.744 4.340 0.000 0.000 0.288 44 Q C 0.593 176.595 176.000 0.004 0.000 1.412 44 Q CA -0.564 55.215 55.803 -0.040 0.000 0.991 44 Q CB -0.378 28.300 28.738 -0.100 0.000 1.688 44 Q HN 0.493 nan 8.270 nan 0.000 0.554 50 E N 0.253 120.535 120.200 0.135 0.000 2.317 50 E HA 0.342 4.692 4.350 0.000 0.000 0.270 50 E C -0.428 176.271 176.600 0.164 0.000 0.885 50 E CA -0.417 56.090 56.400 0.179 0.000 0.760 50 E CB 1.910 31.801 29.700 0.319 0.000 1.227 50 E HN -0.056 nan 8.360 nan 0.000 0.434 51 S N 2.427 118.214 115.700 0.146 0.000 2.942 51 S HA 0.123 4.593 4.470 0.000 0.000 0.244 51 S C -0.405 174.271 174.600 0.127 0.000 1.011 51 S CA 0.270 58.536 58.200 0.109 0.000 1.102 51 S CB -0.941 62.305 63.200 0.077 0.000 0.812 51 S HN 0.454 nan 8.310 nan 0.000 0.486 52 T N -0.949 113.715 114.554 0.182 0.000 2.861 52 T HA 0.465 4.815 4.350 0.000 0.000 0.287 52 T C 0.878 175.640 174.700 0.103 0.000 1.003 52 T CA -0.772 61.427 62.100 0.165 0.000 0.977 52 T CB 1.481 70.504 68.868 0.257 0.000 0.996 52 T HN 0.176 nan 8.240 nan 0.000 0.448 53 I N 1.775 122.366 120.570 0.034 0.000 2.617 53 I HA 0.130 4.300 4.170 0.000 0.000 0.256 53 I C 2.193 178.186 176.117 -0.206 0.000 1.167 53 I CA 0.985 62.218 61.300 -0.112 0.000 1.469 53 I CB -0.326 37.573 38.000 -0.168 0.000 1.098 53 I HN 0.900 nan 8.210 nan 0.000 0.436 54 G N 0.827 109.629 108.800 0.003 0.000 2.598 54 G HA2 0.304 4.265 3.960 0.000 0.000 0.215 54 G HA3 0.304 4.265 3.960 0.000 0.000 0.215 54 G C 0.418 175.171 174.900 -0.244 0.000 1.131 54 G CA 0.633 45.772 45.100 0.064 0.000 0.785 54 G HN 0.564 nan 8.290 nan 0.000 0.539 55 A N -1.931 120.682 122.820 -0.345 0.000 2.544 55 A HA 0.787 5.107 4.320 0.000 0.000 0.291 55 A C -1.121 176.515 177.584 0.086 0.000 1.055 55 A CA 0.026 51.883 52.037 -0.299 0.000 0.651 55 A CB 0.362 18.867 19.000 -0.824 0.000 1.296 55 A HN 1.226 nan 8.150 nan 0.000 0.431 56 A N -0.025 122.905 122.820 0.184 0.000 2.355 56 A HA 0.832 5.153 4.320 0.000 0.000 0.324 56 A C -1.150 176.554 177.584 0.201 0.000 1.117 56 A CA -0.401 51.770 52.037 0.223 0.000 0.785 56 A CB 0.839 19.926 19.000 0.146 0.000 1.254 56 A HN 1.743 nan 8.150 nan 0.000 0.453 57 F N 1.920 121.778 119.950 -0.155 0.000 2.469 57 F HA 0.742 5.269 4.527 0.000 0.000 0.332 57 F C -1.234 174.376 175.800 -0.317 0.000 1.103 57 F CA -1.067 56.620 58.000 -0.521 0.000 0.979 57 F CB 1.374 39.836 39.000 -0.897 0.000 1.137 57 F HN 0.398 nan 8.300 nan 0.000 0.463 58 L N 2.919 123.457 121.223 -1.141 0.000 2.359 58 L HA 0.730 5.070 4.340 0.000 0.000 0.256 58 L C -0.464 175.712 176.870 -1.157 0.000 1.026 58 L CA -0.849 53.461 54.840 -0.884 0.000 0.828 58 L CB 2.043 43.861 42.059 -0.402 0.000 1.406 58 L HN 0.636 nan 8.230 nan 0.000 0.413 59 T N -1.354 112.792 114.554 -0.680 0.000 2.881 59 T HA 0.737 5.087 4.350 0.000 0.000 0.290 59 T C -0.817 173.744 174.700 -0.233 0.000 1.000 59 T CA -0.672 61.180 62.100 -0.414 0.000 0.978 59 T CB 1.857 70.570 68.868 -0.257 0.000 0.997 59 T HN 0.595 nan 8.240 nan 0.000 0.443 60 Q N 1.977 121.703 119.800 -0.124 0.000 2.309 60 Q HA 0.521 4.861 4.340 0.000 0.000 0.270 60 Q C -1.153 174.867 176.000 0.034 0.000 1.023 60 Q CA -0.274 55.445 55.803 -0.141 0.000 0.758 60 Q CB 1.665 30.208 28.738 -0.325 0.000 1.247 60 Q HN 0.795 nan 8.270 nan 0.000 0.455 61 T N 3.876 118.433 114.554 0.004 0.000 2.771 61 T HA 0.593 4.943 4.350 0.000 0.000 0.291 61 T C -0.382 174.359 174.700 0.069 0.000 0.954 61 T CA -0.315 61.839 62.100 0.090 0.000 1.045 61 T CB 0.657 69.549 68.868 0.041 0.000 0.917 61 T HN 0.553 nan 8.240 nan 0.000 0.484 62 V N 0.020 120.045 119.914 0.184 0.000 3.141 62 V HA 0.742 4.862 4.120 0.000 0.000 0.312 62 V C -0.428 175.756 176.094 0.150 0.000 1.157 62 V CA -1.225 61.160 62.300 0.141 0.000 1.041 62 V CB 1.661 33.611 31.823 0.212 0.000 1.071 62 V HN 0.924 nan 8.190 nan 0.000 0.441 63 C N 3.256 122.618 119.300 0.104 0.000 2.255 63 C HA 0.757 5.217 4.460 0.000 0.000 0.326 63 C C -0.314 174.739 174.990 0.104 0.000 1.258 63 C CA -0.390 58.681 59.018 0.089 0.000 1.676 63 C CB -0.886 26.886 27.740 0.052 0.000 2.314 63 C HN 0.970 nan 8.230 nan 0.000 0.509 64 L N 5.923 127.208 121.223 0.104 0.000 2.346 64 L HA 0.445 4.786 4.340 0.000 0.000 0.276 64 L C 0.487 177.390 176.870 0.056 0.000 1.006 64 L CA 0.080 54.975 54.840 0.092 0.000 0.817 64 L CB 1.394 43.515 42.059 0.104 0.000 1.272 64 L HN 1.023 nan 8.230 nan 0.000 0.421 65 D N 1.843 122.270 120.400 0.045 0.000 3.927 65 D HA -0.337 4.303 4.640 0.000 0.000 0.142 65 D C 0.456 176.775 176.300 0.031 0.000 0.830 65 D CA 2.227 56.245 54.000 0.031 0.000 1.091 65 D CB -0.398 40.416 40.800 0.022 0.000 0.495 65 D HN 0.874 nan 8.370 nan 0.000 0.489 66 D N -0.782 119.633 120.400 0.026 0.000 2.500 66 D HA 0.147 4.788 4.640 0.000 0.000 0.217 66 D C 0.217 176.534 176.300 0.027 0.000 1.159 66 D CA 0.497 54.512 54.000 0.024 0.000 0.828 66 D CB 0.008 40.819 40.800 0.018 0.000 1.039 66 D HN 0.301 nan 8.370 nan 0.000 0.512 67 T N -0.055 114.518 114.554 0.031 0.000 2.902 67 T HA 0.338 4.689 4.350 0.000 0.000 0.283 67 T C -0.320 174.410 174.700 0.050 0.000 1.009 67 T CA -0.122 61.999 62.100 0.034 0.000 1.051 67 T CB 1.436 70.320 68.868 0.027 0.000 0.999 67 T HN -0.120 nan 8.240 nan 0.000 0.474 68 T N 3.796 118.381 114.554 0.051 0.000 2.834 68 T HA 0.362 4.712 4.350 0.000 0.000 0.298 68 T C -0.305 174.449 174.700 0.090 0.000 0.966 68 T CA -0.212 61.930 62.100 0.069 0.000 1.141 68 T CB 0.192 69.095 68.868 0.057 0.000 0.905 68 T HN 0.462 nan 8.240 nan 0.000 0.535 69 V N 5.409 125.403 119.914 0.134 0.000 2.357 69 V HA 0.386 4.506 4.120 0.000 0.000 0.284 69 V C 0.243 176.478 176.094 0.235 0.000 1.018 69 V CA -0.822 61.577 62.300 0.166 0.000 0.841 69 V CB 1.444 33.369 31.823 0.170 0.000 0.991 69 V HN 0.697 nan 8.190 nan 0.000 0.437 70 K N 4.744 125.252 120.400 0.179 0.000 2.281 70 K HA 0.489 4.809 4.320 0.000 0.000 0.272 70 K C -1.062 175.582 176.600 0.074 0.000 1.048 70 K CA -0.542 55.847 56.287 0.170 0.000 0.898 70 K CB 0.501 33.060 32.500 0.097 0.000 1.128 70 K HN 0.432 nan 8.250 nan 0.000 0.460 71 F N 2.916 122.815 119.950 -0.084 0.000 2.467 71 F HA 0.134 4.662 4.527 0.001 0.000 0.362 71 F C 0.526 176.140 175.800 -0.311 0.000 1.090 71 F CA -0.097 57.681 58.000 -0.371 0.000 1.202 71 F CB 0.814 39.731 39.000 -0.139 0.000 1.113 71 F HN 0.431 nan 8.300 nan 0.000 0.541 72 E N 4.645 124.724 120.200 -0.202 0.000 2.092 72 E HA 0.449 4.799 4.350 0.000 0.000 0.271 72 E C -0.747 175.784 176.600 -0.114 0.000 0.919 72 E CA -0.314 56.030 56.400 -0.093 0.000 0.760 72 E CB 1.280 31.096 29.700 0.192 0.000 1.106 72 E HN 0.453 nan 8.360 nan 0.000 0.408 73 I N 2.503 122.867 120.570 -0.342 0.000 2.378 73 I HA 0.337 4.508 4.170 0.000 0.000 0.291 73 I C -0.732 175.281 176.117 -0.175 0.000 0.992 73 I CA -0.792 60.423 61.300 -0.140 0.000 1.154 73 I CB 1.134 39.090 38.000 -0.072 0.000 1.315 73 I HN 0.405 nan 8.210 nan 0.000 0.448 74 W N 4.862 126.249 121.300 0.145 0.000 2.329 74 W HA 0.279 4.939 4.660 0.000 0.000 0.312 74 W C -0.195 176.328 176.519 0.006 0.000 1.054 74 W CA -0.426 56.987 57.345 0.112 0.000 1.245 74 W CB 1.194 30.740 29.460 0.144 0.000 1.255 74 W HN 0.351 nan 8.180 nan 0.000 0.436 75 D N 3.497 124.026 120.400 0.215 0.000 2.467 75 D HA 0.115 4.755 4.640 0.000 0.000 0.220 75 D C 0.317 176.646 176.300 0.047 0.000 1.103 75 D CA -0.168 53.897 54.000 0.107 0.000 0.886 75 D CB 0.603 41.453 40.800 0.083 0.000 1.025 75 D HN 0.242 nan 8.370 nan 0.000 0.514 76 T N 0.557 115.103 114.554 -0.012 0.000 2.898 76 T HA 0.579 4.930 4.350 0.000 0.000 0.301 76 T C 0.748 175.452 174.700 0.007 0.000 1.049 76 T CA -0.853 61.194 62.100 -0.087 0.000 1.095 76 T CB 1.286 70.116 68.868 -0.064 0.000 0.976 76 T HN 0.389 nan 8.240 nan 0.000 0.539 77 A N 1.624 124.472 122.820 0.046 0.000 2.466 77 A HA 0.524 4.845 4.320 0.000 0.000 0.238 77 A C 1.585 179.318 177.584 0.248 0.000 1.074 77 A CA -0.074 52.043 52.037 0.133 0.000 0.774 77 A CB -0.495 18.586 19.000 0.134 0.000 1.015 77 A HN 1.165 nan 8.150 nan 0.000 0.498 78 G N -0.208 108.736 108.800 0.239 0.000 2.411 78 G HA2 0.061 4.021 3.960 0.000 0.000 0.213 78 G HA3 0.061 4.021 3.960 0.000 0.000 0.213 78 G C 0.618 175.747 174.900 0.382 0.000 1.166 78 G CA 0.075 45.354 45.100 0.298 0.000 0.802 78 G HN 0.823 nan 8.290 nan 0.000 0.533 79 Q N 0.524 120.480 119.800 0.259 0.000 2.283 79 Q HA 0.036 4.376 4.340 0.000 0.000 0.301 79 Q C 1.104 176.991 176.000 -0.188 0.000 1.063 79 Q CA -0.039 55.823 55.803 0.100 0.000 0.952 79 Q CB 1.020 29.847 28.738 0.147 0.000 1.166 79 Q HN 0.336 nan 8.270 nan 0.000 0.381 80 E N 3.301 123.246 120.200 -0.425 0.000 2.209 80 E HA -0.234 4.116 4.350 0.000 0.000 0.196 80 E C 1.541 177.823 176.600 -0.530 0.000 0.993 80 E CA 1.710 57.594 56.400 -0.860 0.000 0.819 80 E CB 0.119 29.589 29.700 -0.383 0.000 0.745 80 E HN 0.625 nan 8.360 nan 0.000 0.477 81 R N -1.213 119.042 120.500 -0.407 0.000 2.241 81 R HA -0.129 4.212 4.340 0.000 0.000 0.224 81 R C 1.002 177.025 176.300 -0.463 0.000 1.101 81 R CA 1.465 57.294 56.100 -0.451 0.000 0.995 81 R CB -0.480 29.466 30.300 -0.590 0.000 0.870 81 R HN 0.201 nan 8.270 nan 0.000 0.463 82 Y N -0.112 120.199 120.300 0.019 0.000 2.467 82 Y HA 0.244 4.795 4.550 0.000 0.000 0.250 82 Y C 1.452 177.528 175.900 0.294 0.000 1.155 82 Y CA -0.659 57.526 58.100 0.142 0.000 1.249 82 Y CB -0.175 38.378 38.460 0.154 0.000 1.146 82 Y HN 0.168 nan 8.280 nan 0.000 0.524 83 H N -0.876 118.375 119.070 0.301 0.000 2.422 83 H HA -0.148 4.408 4.556 0.001 0.000 0.298 83 H C 2.068 177.591 175.328 0.325 0.000 1.098 83 H CA 1.223 57.511 56.048 0.399 0.000 1.315 83 H CB 0.201 30.141 29.762 0.297 0.000 1.382 83 H HN 0.301 nan 8.280 nan 0.000 0.523 84 S N 0.399 116.286 115.700 0.312 0.000 2.607 84 S HA -0.034 4.436 4.470 0.000 0.000 0.224 84 S C 1.657 176.352 174.600 0.159 0.000 0.969 84 S CA 0.272 58.589 58.200 0.194 0.000 0.927 84 S CB -0.005 63.257 63.200 0.104 0.000 0.772 84 S HN 0.121 nan 8.310 nan 0.000 0.533 85 L N 1.301 122.659 121.223 0.225 0.000 2.492 85 L HA 0.425 4.766 4.340 0.000 0.000 0.223 85 L C 2.571 179.507 176.870 0.109 0.000 1.132 85 L CA 0.410 55.341 54.840 0.151 0.000 0.850 85 L CB -1.394 40.829 42.059 0.273 0.000 0.966 85 L HN 0.412 nan 8.230 nan 0.000 0.454 86 A N -0.205 122.773 122.820 0.264 0.000 1.986 86 A HA -0.075 4.245 4.320 0.000 0.000 0.220 86 A C -1.068 176.392 177.584 -0.207 0.000 1.171 86 A CA 0.657 52.881 52.037 0.312 0.000 0.640 86 A CB -1.644 17.719 19.000 0.605 0.000 0.811 86 A HN 0.256 nan 8.150 nan 0.000 0.451 90 Y N -1.451 118.882 120.300 0.055 0.000 2.430 90 Y HA 0.508 5.059 4.550 0.001 0.000 0.248 90 Y C 1.767 177.701 175.900 0.057 0.000 1.108 90 Y CA -0.812 57.340 58.100 0.087 0.000 1.264 90 Y CB -0.337 38.184 38.460 0.102 0.000 1.172 90 Y HN -0.283 nan 8.280 nan 0.000 0.520 91 R N 1.686 122.155 120.500 -0.052 0.000 2.132 91 R HA -0.095 4.246 4.340 0.000 0.000 0.233 91 R C 1.736 178.092 176.300 0.094 0.000 1.125 91 R CA 1.653 57.767 56.100 0.024 0.000 0.914 91 R CB -1.430 28.802 30.300 -0.115 0.000 0.845 91 R HN 0.516 nan 8.270 nan 0.000 0.431 92 G N 0.043 108.877 108.800 0.058 0.000 3.562 92 G HA2 0.397 4.357 3.960 0.000 0.000 0.279 92 G HA3 0.397 4.357 3.960 0.000 0.000 0.279 92 G C -0.436 174.556 174.900 0.152 0.000 1.314 92 G CA 0.185 45.339 45.100 0.090 0.000 1.189 92 G HN 0.393 nan 8.290 nan 0.000 0.562 93 A N -0.243 122.689 122.820 0.188 0.000 2.318 93 A HA 0.634 4.954 4.320 0.000 0.000 0.324 93 A C 0.767 178.475 177.584 0.207 0.000 1.170 93 A CA -0.594 51.582 52.037 0.232 0.000 0.810 93 A CB 1.316 20.482 19.000 0.277 0.000 1.198 93 A HN 0.172 nan 8.150 nan 0.000 0.484 94 Q N 0.543 120.485 119.800 0.237 0.000 2.389 94 Q HA 0.391 4.732 4.340 0.000 0.000 0.204 94 Q C 0.505 176.611 176.000 0.176 0.000 0.944 94 Q CA 1.421 57.342 55.803 0.197 0.000 0.908 94 Q CB 0.302 29.173 28.738 0.222 0.000 1.002 94 Q HN 0.943 nan 8.270 nan 0.000 0.493 95 A N -0.914 122.049 122.820 0.238 0.000 2.609 95 A HA 0.896 5.216 4.320 0.000 0.000 0.291 95 A C -1.649 176.034 177.584 0.165 0.000 1.096 95 A CA -0.252 51.895 52.037 0.184 0.000 0.684 95 A CB 1.319 20.455 19.000 0.226 0.000 1.282 95 A HN 0.054 nan 8.150 nan 0.000 0.412 96 A N 0.446 123.321 122.820 0.092 0.000 2.488 96 A HA 0.728 5.048 4.320 0.000 0.000 0.298 96 A C -1.265 176.312 177.584 -0.011 0.000 1.044 96 A CA -0.296 51.770 52.037 0.050 0.000 0.693 96 A CB 0.846 19.863 19.000 0.028 0.000 1.272 96 A HN 0.843 nan 8.150 nan 0.000 0.402 97 I N 2.245 122.778 120.570 -0.061 0.000 2.378 97 I HA 0.404 4.574 4.170 0.000 0.000 0.291 97 I C -0.678 175.384 176.117 -0.091 0.000 0.992 97 I CA -0.967 60.269 61.300 -0.106 0.000 1.154 97 I CB 1.868 39.721 38.000 -0.246 0.000 1.315 97 I HN 0.313 nan 8.210 nan 0.000 0.448 98 V N 7.351 127.244 119.914 -0.035 0.000 2.370 98 V HA 0.328 4.449 4.120 0.000 0.000 0.279 98 V C 0.114 176.245 176.094 0.062 0.000 1.029 98 V CA -0.596 61.681 62.300 -0.037 0.000 0.870 98 V CB 1.707 33.555 31.823 0.042 0.000 0.984 98 V HN 0.400 nan 8.190 nan 0.000 0.451 99 V N 6.389 126.316 119.914 0.023 0.000 2.483 99 V HA 0.587 4.708 4.120 0.000 0.000 0.295 99 V C -0.487 175.729 176.094 0.203 0.000 1.035 99 V CA -0.625 61.719 62.300 0.074 0.000 0.896 99 V CB 1.273 33.095 31.823 -0.001 0.000 0.986 99 V HN 0.873 nan 8.190 nan 0.000 0.447 100 Y N 0.889 121.264 120.300 0.126 0.000 2.662 100 Y HA 0.831 5.381 4.550 0.000 0.000 0.335 100 Y C -0.850 175.127 175.900 0.129 0.000 1.066 100 Y CA -1.770 56.422 58.100 0.154 0.000 1.116 100 Y CB 1.398 40.006 38.460 0.247 0.000 1.308 100 Y HN 0.506 nan 8.280 nan 0.000 0.502 101 D N 1.469 121.990 120.400 0.202 0.000 2.344 101 D HA 0.202 4.842 4.640 0.000 0.000 0.239 101 D C 0.710 177.101 176.300 0.152 0.000 1.064 101 D CA -0.652 53.393 54.000 0.075 0.000 0.829 101 D CB 1.353 42.221 40.800 0.113 0.000 1.129 101 D HN 0.802 nan 8.370 nan 0.000 0.506 102 I N 1.398 121.984 120.570 0.027 0.000 3.083 102 I HA -0.049 4.121 4.170 0.000 0.000 0.273 102 I C 1.267 177.452 176.117 0.113 0.000 1.297 102 I CA 0.987 62.358 61.300 0.118 0.000 1.452 102 I CB -0.336 37.698 38.000 0.056 0.000 1.078 102 I HN 0.292 nan 8.210 nan 0.000 0.484 103 T N -2.206 112.402 114.554 0.090 0.000 3.107 103 T HA 0.129 4.479 4.350 0.000 0.000 0.249 103 T C 0.599 175.353 174.700 0.090 0.000 1.096 103 T CA -0.318 61.827 62.100 0.075 0.000 1.012 103 T CB -0.432 68.468 68.868 0.053 0.000 0.977 103 T HN 0.422 nan 8.240 nan 0.000 0.527 104 N N 0.972 119.751 118.700 0.131 0.000 2.577 104 N HA 0.189 4.929 4.740 0.000 0.000 0.275 104 N C 0.255 175.868 175.510 0.172 0.000 1.091 104 N CA -0.229 52.903 53.050 0.135 0.000 0.843 104 N CB 1.895 40.464 38.487 0.138 0.000 1.295 104 N HN 0.265 nan 8.380 nan 0.000 0.530 105 E N 1.136 121.415 120.200 0.131 0.000 2.110 105 E HA -0.238 4.112 4.350 0.000 0.000 0.193 105 E C 0.822 177.507 176.600 0.141 0.000 0.988 105 E CA 1.183 57.669 56.400 0.143 0.000 0.804 105 E CB 0.338 30.094 29.700 0.094 0.000 0.745 105 E HN 0.588 nan 8.360 nan 0.000 0.458 106 E N 0.933 121.194 120.200 0.102 0.000 2.077 106 E HA -0.187 4.164 4.350 0.000 0.000 0.193 106 E C 2.028 178.685 176.600 0.094 0.000 0.989 106 E CA 1.805 58.248 56.400 0.071 0.000 0.800 106 E CB -0.181 29.558 29.700 0.065 0.000 0.746 106 E HN 0.198 nan 8.360 nan 0.000 0.452 107 S N -0.479 115.316 115.700 0.160 0.000 2.368 107 S HA -0.169 4.301 4.470 0.000 0.000 0.225 107 S C 2.052 176.781 174.600 0.215 0.000 1.030 107 S CA 0.981 59.309 58.200 0.213 0.000 0.999 107 S CB -0.831 62.526 63.200 0.262 0.000 0.844 107 S HN 0.363 nan 8.310 nan 0.000 0.459 108 F N 3.342 123.295 119.950 0.005 0.000 2.102 108 F HA 0.071 4.598 4.527 0.000 0.000 0.298 108 F C 2.614 178.250 175.800 -0.272 0.000 1.105 108 F CA 0.774 58.589 58.000 -0.308 0.000 1.239 108 F CB -1.203 37.522 39.000 -0.458 0.000 0.991 108 F HN 0.293 nan 8.300 nan 0.000 0.474 109 A N 0.899 123.535 122.820 -0.307 0.000 1.908 109 A HA -0.209 4.111 4.320 0.000 0.000 0.218 109 A C 2.369 179.768 177.584 -0.308 0.000 1.181 109 A CA 1.759 53.569 52.037 -0.379 0.000 0.627 109 A CB -0.649 18.249 19.000 -0.169 0.000 0.818 109 A HN 0.398 nan 8.150 nan 0.000 0.445 110 R N -0.605 119.809 120.500 -0.144 0.000 2.115 110 R HA 0.010 4.350 4.340 0.000 0.000 0.226 110 R C 2.421 178.714 176.300 -0.011 0.000 1.100 110 R CA 1.160 57.204 56.100 -0.093 0.000 0.980 110 R CB -0.863 29.462 30.300 0.041 0.000 0.875 110 R HN 0.536 nan 8.270 nan 0.000 0.445 111 A N 1.988 124.826 122.820 0.030 0.000 1.908 111 A HA -0.192 4.128 4.320 0.000 0.000 0.218 111 A C 2.074 179.610 177.584 -0.080 0.000 1.181 111 A CA 1.452 53.555 52.037 0.111 0.000 0.627 111 A CB -0.315 18.717 19.000 0.054 0.000 0.818 111 A HN 0.223 nan 8.150 nan 0.000 0.445 112 K N -0.565 119.560 120.400 -0.459 0.000 2.063 112 K HA -0.186 4.134 4.320 0.000 0.000 0.208 112 K C 1.812 178.322 176.600 -0.150 0.000 1.048 112 K CA 1.679 57.686 56.287 -0.467 0.000 0.928 112 K CB -0.313 31.681 32.500 -0.843 0.000 0.713 112 K HN 0.438 nan 8.250 nan 0.000 0.442 113 N N -0.022 118.565 118.700 -0.188 0.000 2.223 113 N HA -0.140 4.601 4.740 0.000 0.000 0.185 113 N C 1.325 176.764 175.510 -0.119 0.000 1.016 113 N CA 1.077 54.020 53.050 -0.178 0.000 0.863 113 N CB -0.150 38.168 38.487 -0.282 0.000 0.983 113 N HN 0.286 nan 8.380 nan 0.000 0.429 114 W N 0.183 121.424 121.300 -0.098 0.000 2.358 114 W HA -0.101 4.559 4.660 0.000 0.000 0.303 114 W C 2.086 178.548 176.519 -0.096 0.000 1.208 114 W CA 0.372 57.661 57.345 -0.093 0.000 1.274 114 W CB -0.535 28.876 29.460 -0.081 0.000 1.138 114 W HN -0.149 nan 8.180 nan 0.000 0.515 115 V N 0.795 120.825 119.914 0.192 0.000 2.255 115 V HA -0.350 3.770 4.120 0.000 0.000 0.247 115 V C 2.208 178.331 176.094 0.049 0.000 1.051 115 V CA 1.985 64.353 62.300 0.113 0.000 1.018 115 V CB -0.907 31.022 31.823 0.177 0.000 0.641 115 V HN 0.159 nan 8.190 nan 0.000 0.445 116 K N -0.305 120.118 120.400 0.040 0.000 2.044 116 K HA -0.292 4.028 4.320 0.000 0.000 0.210 116 K C 2.265 178.852 176.600 -0.022 0.000 1.049 116 K CA 2.125 58.411 56.287 -0.001 0.000 0.927 116 K CB -0.246 32.242 32.500 -0.020 0.000 0.713 116 K HN 0.605 nan 8.250 nan 0.000 0.443 117 E N 1.025 121.207 120.200 -0.030 0.000 2.058 117 E HA -0.207 4.143 4.350 0.000 0.000 0.194 117 E C 2.046 178.582 176.600 -0.106 0.000 0.997 117 E CA 1.027 57.401 56.400 -0.043 0.000 0.801 117 E CB -0.024 29.660 29.700 -0.026 0.000 0.746 117 E HN 0.220 nan 8.360 nan 0.000 0.450 118 L N 0.438 121.568 121.223 -0.155 0.000 2.017 118 L HA -0.238 4.103 4.340 0.000 0.000 0.208 118 L C 2.797 179.608 176.870 -0.097 0.000 1.073 118 L CA 1.548 56.247 54.840 -0.235 0.000 0.745 118 L CB -0.501 41.450 42.059 -0.180 0.000 0.894 118 L HN 0.252 nan 8.230 nan 0.000 0.432 119 Q N -0.327 119.442 119.800 -0.051 0.000 2.152 119 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 119 Q C 2.327 178.318 176.000 -0.015 0.000 0.985 119 Q CA 1.626 57.413 55.803 -0.028 0.000 0.863 119 Q CB -0.121 28.601 28.738 -0.026 0.000 0.904 119 Q HN 0.487 nan 8.270 nan 0.000 0.422 120 R N -0.494 119.998 120.500 -0.012 0.000 2.100 120 R HA -0.005 4.336 4.340 0.000 0.000 0.220 120 R C 1.801 178.121 176.300 0.033 0.000 1.091 120 R CA 0.797 56.901 56.100 0.007 0.000 0.986 120 R CB 0.275 30.578 30.300 0.006 0.000 0.888 120 R HN 0.165 nan 8.270 nan 0.000 0.444 121 Q N -0.973 118.857 119.800 0.050 0.000 2.245 121 Q HA 0.321 4.661 4.340 0.000 0.000 0.236 121 Q C 0.007 176.135 176.000 0.214 0.000 0.842 121 Q CA 0.126 56.012 55.803 0.140 0.000 0.945 121 Q CB 1.539 30.415 28.738 0.230 0.000 1.122 121 Q HN 0.140 nan 8.270 nan 0.000 0.506 122 A N 0.930 123.824 122.820 0.124 0.000 2.269 122 A HA 0.470 4.790 4.320 0.000 0.000 0.319 122 A C 0.238 177.885 177.584 0.105 0.000 1.110 122 A CA -0.297 51.841 52.037 0.169 0.000 0.847 122 A CB 0.732 19.769 19.000 0.062 0.000 1.161 122 A HN 0.084 nan 8.150 nan 0.000 0.497 123 S N 0.987 116.754 115.700 0.111 0.000 2.593 123 S HA 0.020 4.490 4.470 0.000 0.000 0.303 123 S C -0.819 173.811 174.600 0.049 0.000 1.267 123 S CA 0.043 58.287 58.200 0.074 0.000 1.047 123 S CB 0.308 63.554 63.200 0.077 0.000 0.777 123 S HN 0.528 nan 8.310 nan 0.000 0.498 124 P HA -0.044 nan 4.420 nan 0.000 0.226 124 P C 0.003 177.312 177.300 0.016 0.000 1.153 124 P CA 1.088 64.200 63.100 0.020 0.000 0.777 124 P CB -0.248 31.461 31.700 0.016 0.000 0.794 125 N N -0.620 118.094 118.700 0.022 0.000 2.214 125 N HA 0.178 4.919 4.740 0.000 0.000 0.214 125 N C 0.516 176.038 175.510 0.020 0.000 1.132 125 N CA -0.400 52.659 53.050 0.015 0.000 0.856 125 N CB 0.153 38.648 38.487 0.014 0.000 1.020 125 N HN 0.155 nan 8.380 nan 0.000 0.509 126 I N 1.748 122.337 120.570 0.031 0.000 2.618 126 I HA 0.010 4.181 4.170 0.000 0.000 0.284 126 I C -0.277 175.854 176.117 0.023 0.000 1.146 126 I CA -0.308 61.017 61.300 0.042 0.000 1.425 126 I CB 0.647 38.680 38.000 0.055 0.000 1.383 126 I HN -0.208 nan 8.210 nan 0.000 0.562 127 V N 8.895 128.823 119.914 0.023 0.000 2.432 127 V HA 0.248 4.369 4.120 0.000 0.000 0.271 127 V C 0.300 176.407 176.094 0.020 0.000 1.046 127 V CA -0.201 62.104 62.300 0.009 0.000 0.945 127 V CB 0.784 32.600 31.823 -0.012 0.000 0.992 127 V HN 0.450 nan 8.190 nan 0.000 0.471 128 I N 4.621 125.199 120.570 0.013 0.000 2.355 128 I HA 0.667 4.837 4.170 0.000 0.000 0.288 128 I C 0.372 176.506 176.117 0.028 0.000 0.999 128 I CA -0.303 61.007 61.300 0.018 0.000 1.163 128 I CB 1.594 39.603 38.000 0.015 0.000 1.316 128 I HN 0.676 nan 8.210 nan 0.000 0.454 129 A N 6.699 129.532 122.820 0.021 0.000 2.325 129 A HA 0.803 5.123 4.320 0.000 0.000 0.333 129 A C -1.128 176.509 177.584 0.088 0.000 1.155 129 A CA -0.520 51.541 52.037 0.040 0.000 0.814 129 A CB 1.492 20.476 19.000 -0.027 0.000 1.206 129 A HN 0.612 nan 8.150 nan 0.000 0.482 130 L N 1.954 123.297 121.223 0.200 0.000 2.319 130 L HA 0.620 4.960 4.340 0.000 0.000 0.281 130 L C 0.079 177.174 176.870 0.374 0.000 1.005 130 L CA 0.112 55.151 54.840 0.331 0.000 0.828 130 L CB 1.656 43.985 42.059 0.450 0.000 1.227 130 L HN 0.594 nan 8.230 nan 0.000 0.415 131 S N 3.512 119.344 115.700 0.219 0.000 2.429 131 S HA 0.722 5.192 4.470 0.000 0.000 0.302 131 S C 0.197 174.735 174.600 -0.103 0.000 1.115 131 S CA -0.252 57.983 58.200 0.059 0.000 1.095 131 S CB 0.720 63.890 63.200 -0.050 0.000 0.987 131 S HN 0.934 nan 8.310 nan 0.000 0.474 132 G N 4.432 113.108 108.800 -0.206 0.000 2.696 132 G HA2 0.265 4.225 3.960 0.000 0.000 0.329 132 G HA3 0.265 4.225 3.960 0.000 0.000 0.329 132 G C -0.065 174.580 174.900 -0.425 0.000 0.973 132 G CA -0.591 44.037 45.100 -0.786 0.000 1.257 132 G HN 0.693 nan 8.290 nan 0.000 0.456 133 N N 1.154 119.621 118.700 -0.389 0.000 2.447 133 N HA 0.274 5.014 4.740 0.000 0.000 0.271 133 N C 0.791 176.232 175.510 -0.115 0.000 1.226 133 N CA -0.517 52.429 53.050 -0.172 0.000 0.980 133 N CB 0.490 38.914 38.487 -0.104 0.000 1.206 133 N HN 0.441 nan 8.380 nan 0.000 0.558 134 K N -1.063 119.302 120.400 -0.057 0.000 3.192 134 K HA -0.204 4.116 4.320 0.000 0.000 0.278 134 K C 0.464 177.049 176.600 -0.025 0.000 1.164 134 K CA 0.559 56.829 56.287 -0.029 0.000 0.816 134 K CB -1.988 30.504 32.500 -0.013 0.000 1.256 134 K HN 0.531 nan 8.250 nan 0.000 0.497 135 A N 1.627 124.426 122.820 -0.035 0.000 2.076 135 A HA -0.220 4.101 4.320 0.000 0.000 0.220 135 A C 1.905 179.480 177.584 -0.015 0.000 1.160 135 A CA 1.871 53.894 52.037 -0.023 0.000 0.653 135 A CB -0.301 18.680 19.000 -0.031 0.000 0.801 135 A HN 0.642 nan 8.150 nan 0.000 0.455 136 D N 0.103 120.494 120.400 -0.015 0.000 2.310 136 D HA -0.107 4.533 4.640 0.000 0.000 0.212 136 D C 1.131 177.428 176.300 -0.005 0.000 0.965 136 D CA 0.599 54.593 54.000 -0.011 0.000 0.879 136 D CB -0.361 40.433 40.800 -0.011 0.000 0.921 136 D HN 0.496 nan 8.370 nan 0.000 0.510 137 L N 0.878 122.101 121.223 -0.001 0.000 2.779 137 L HA 0.255 4.596 4.340 0.000 0.000 0.239 137 L C 2.175 179.051 176.870 0.010 0.000 1.245 137 L CA -0.318 54.525 54.840 0.006 0.000 1.064 137 L CB -0.068 41.996 42.059 0.010 0.000 1.350 137 L HN -0.010 nan 8.230 nan 0.000 0.455 138 A N 0.236 123.060 122.820 0.006 0.000 2.024 138 A HA -0.227 4.094 4.320 0.000 0.000 0.220 138 A C 1.940 179.531 177.584 0.013 0.000 1.164 138 A CA 1.727 53.771 52.037 0.011 0.000 0.643 138 A CB -0.387 18.614 19.000 0.001 0.000 0.806 138 A HN 0.483 nan 8.150 nan 0.000 0.451 139 N N -0.205 118.500 118.700 0.009 0.000 2.348 139 N HA -0.103 4.638 4.740 0.000 0.000 0.185 139 N C 1.011 176.530 175.510 0.015 0.000 1.019 139 N CA 1.311 54.367 53.050 0.010 0.000 0.880 139 N CB -0.113 38.378 38.487 0.007 0.000 0.965 139 N HN 0.571 nan 8.380 nan 0.000 0.437 140 K N 0.123 120.534 120.400 0.018 0.000 2.455 140 K HA 0.133 4.453 4.320 0.000 0.000 0.206 140 K C -0.095 176.523 176.600 0.031 0.000 1.027 140 K CA -0.369 55.932 56.287 0.024 0.000 1.113 140 K CB 0.770 33.284 32.500 0.023 0.000 0.850 140 K HN 0.106 nan 8.250 nan 0.000 0.503 141 R N 0.915 121.435 120.500 0.033 0.000 2.566 141 R HA -0.080 4.260 4.340 0.000 0.000 0.273 141 R C 0.290 176.615 176.300 0.043 0.000 0.981 141 R CA 0.750 56.876 56.100 0.043 0.000 1.091 141 R CB 0.486 30.813 30.300 0.046 0.000 0.924 141 R HN 0.236 nan 8.270 nan 0.000 0.411 142 A N 4.376 127.226 122.820 0.050 0.000 2.340 142 A HA 0.213 4.533 4.320 0.000 0.000 0.213 142 A C -0.476 177.124 177.584 0.026 0.000 1.299 142 A CA -0.205 51.858 52.037 0.043 0.000 0.994 142 A CB 0.802 19.835 19.000 0.055 0.000 1.132 142 A HN 0.388 nan 8.150 nan 0.000 0.519 143 V N 2.645 122.571 119.914 0.019 0.000 2.334 143 V HA 0.256 4.376 4.120 0.000 0.000 0.281 143 V C -1.180 174.878 176.094 -0.060 0.000 1.016 143 V CA -1.123 61.124 62.300 -0.088 0.000 0.832 143 V CB 1.268 32.992 31.823 -0.165 0.000 0.999 143 V HN 0.299 nan 8.190 nan 0.000 0.439 144 D N 3.397 123.753 120.400 -0.074 0.000 2.450 144 D HA -0.021 4.619 4.640 0.000 0.000 0.247 144 D C 0.838 177.151 176.300 0.022 0.000 1.162 144 D CA 0.216 54.220 54.000 0.008 0.000 0.879 144 D CB 0.949 41.752 40.800 0.005 0.000 1.163 144 D HN 0.509 nan 8.370 nan 0.000 0.472 145 F N 2.882 122.847 119.950 0.024 0.000 2.087 145 F HA -0.330 4.197 4.527 0.000 0.000 0.299 145 F C 2.160 178.013 175.800 0.089 0.000 1.100 145 F CA 1.733 59.799 58.000 0.111 0.000 1.226 145 F CB 0.169 39.238 39.000 0.116 0.000 0.983 145 F HN 0.266 nan 8.300 nan 0.000 0.479 146 Q N 0.661 120.535 119.800 0.125 0.000 2.030 146 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 146 Q C 2.333 178.264 176.000 -0.114 0.000 0.986 146 Q CA 2.084 57.895 55.803 0.013 0.000 0.843 146 Q CB -0.783 28.023 28.738 0.113 0.000 0.904 146 Q HN 0.672 nan 8.270 nan 0.000 0.420 147 E N -0.332 119.808 120.200 -0.100 0.000 2.049 147 E HA -0.231 4.120 4.350 0.000 0.000 0.198 147 E C 1.810 178.311 176.600 -0.165 0.000 1.007 147 E CA 1.321 57.660 56.400 -0.102 0.000 0.809 147 E CB -0.036 29.598 29.700 -0.110 0.000 0.749 147 E HN 0.329 nan 8.360 nan 0.000 0.450 148 A N 0.611 123.191 122.820 -0.401 0.000 1.877 148 A HA -0.274 4.047 4.320 0.000 0.000 0.216 148 A C 2.118 179.305 177.584 -0.662 0.000 1.186 148 A CA 1.908 53.612 52.037 -0.555 0.000 0.620 148 A CB -0.727 17.833 19.000 -0.734 0.000 0.822 148 A HN 0.322 nan 8.150 nan 0.000 0.443 149 Q N 0.485 119.890 119.800 -0.659 0.000 2.061 149 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 149 Q C 2.211 178.084 176.000 -0.211 0.000 0.984 149 Q CA 2.461 57.995 55.803 -0.448 0.000 0.846 149 Q CB -0.558 27.946 28.738 -0.390 0.000 0.902 149 Q HN 0.588 nan 8.270 nan 0.000 0.421 150 S N -0.459 115.161 115.700 -0.135 0.000 2.365 150 S HA -0.214 4.257 4.470 0.000 0.000 0.225 150 S C 1.625 176.194 174.600 -0.052 0.000 1.039 150 S CA 1.421 59.588 58.200 -0.056 0.000 1.033 150 S CB -0.806 62.384 63.200 -0.016 0.000 0.887 150 S HN 0.596 nan 8.310 nan 0.000 0.447 151 Y N 2.444 122.660 120.300 -0.140 0.000 2.181 151 Y HA -0.154 4.397 4.550 0.001 0.000 0.288 151 Y C 2.451 178.269 175.900 -0.138 0.000 1.146 151 Y CA 1.016 59.045 58.100 -0.117 0.000 1.164 151 Y CB -0.829 37.587 38.460 -0.073 0.000 0.982 151 Y HN 0.206 nan 8.280 nan 0.000 0.515 152 A N 0.174 122.872 122.820 -0.205 0.000 1.877 152 A HA -0.194 4.127 4.320 0.000 0.000 0.216 152 A C 1.971 179.457 177.584 -0.164 0.000 1.186 152 A CA 2.028 53.944 52.037 -0.203 0.000 0.620 152 A CB -0.866 18.032 19.000 -0.170 0.000 0.822 152 A HN 0.549 nan 8.150 nan 0.000 0.443 153 D N 0.241 120.571 120.400 -0.117 0.000 2.084 153 D HA -0.121 4.519 4.640 0.000 0.000 0.194 153 D C 1.252 177.482 176.300 -0.116 0.000 0.990 153 D CA 1.495 55.450 54.000 -0.075 0.000 0.826 153 D CB -0.648 40.129 40.800 -0.037 0.000 0.971 153 D HN 0.349 nan 8.370 nan 0.000 0.453 154 D N 0.167 120.474 120.400 -0.156 0.000 2.315 154 D HA -0.093 4.547 4.640 0.000 0.000 0.211 154 D C 1.037 177.206 176.300 -0.217 0.000 0.977 154 D CA 0.747 54.646 54.000 -0.167 0.000 0.894 154 D CB -0.098 40.600 40.800 -0.171 0.000 0.910 154 D HN 0.192 nan 8.370 nan 0.000 0.490 155 N N -0.682 117.844 118.700 -0.291 0.000 2.170 155 N HA 0.031 4.772 4.740 0.000 0.000 0.222 155 N C -0.618 174.789 175.510 -0.172 0.000 1.218 155 N CA 0.066 52.941 53.050 -0.291 0.000 0.889 155 N CB 0.917 39.088 38.487 -0.527 0.000 1.083 155 N HN -0.222 nan 8.380 nan 0.000 0.520 156 S N 0.949 116.576 115.700 -0.122 0.000 3.628 156 S HA -0.162 4.308 4.470 0.000 0.000 0.373 156 S C -0.078 174.496 174.600 -0.043 0.000 0.968 156 S CA 0.450 58.612 58.200 -0.064 0.000 1.215 156 S CB -1.458 61.712 63.200 -0.050 0.000 0.912 156 S HN 0.313 nan 8.310 nan 0.000 0.495 157 L N 0.686 121.887 121.223 -0.037 0.000 2.317 157 L HA 0.526 4.866 4.340 0.000 0.000 0.281 157 L C 0.583 177.504 176.870 0.085 0.000 1.024 157 L CA -0.742 54.109 54.840 0.020 0.000 0.810 157 L CB 1.211 43.285 42.059 0.025 0.000 1.240 157 L HN 0.260 nan 8.230 nan 0.000 0.427 158 L N 3.449 124.724 121.223 0.087 0.000 2.456 158 L HA 0.167 4.507 4.340 0.000 0.000 0.277 158 L C -0.516 176.472 176.870 0.197 0.000 1.124 158 L CA 0.375 55.277 54.840 0.105 0.000 0.880 158 L CB 0.168 42.257 42.059 0.051 0.000 1.192 158 L HN 0.415 nan 8.230 nan 0.000 0.463 162 T N -1.812 112.681 114.554 -0.102 0.000 2.841 162 T HA 0.712 5.062 4.350 0.000 0.000 0.296 162 T C -0.906 173.767 174.700 -0.044 0.000 1.166 162 T CA -0.886 61.177 62.100 -0.061 0.000 1.007 162 T CB 1.930 70.770 68.868 -0.047 0.000 1.253 162 T HN 0.237 nan 8.240 nan 0.000 0.511 163 S N -0.491 115.198 115.700 -0.019 0.000 2.775 163 S HA 0.585 5.055 4.470 0.000 0.000 0.277 163 S C 1.121 175.724 174.600 0.004 0.000 1.156 163 S CA -0.100 58.093 58.200 -0.012 0.000 1.081 163 S CB 0.582 63.773 63.200 -0.015 0.000 1.054 163 S HN 1.204 nan 8.310 nan 0.000 0.482 164 A N 4.702 127.529 122.820 0.010 0.000 2.076 164 A HA -0.082 4.238 4.320 0.000 0.000 0.220 164 A C 1.989 179.574 177.584 0.003 0.000 1.160 164 A CA 1.738 53.786 52.037 0.017 0.000 0.653 164 A CB -0.343 18.668 19.000 0.019 0.000 0.801 164 A HN 0.789 nan 8.150 nan 0.000 0.455 165 K N -0.626 119.772 120.400 -0.002 0.000 2.021 165 K HA -0.109 4.211 4.320 0.000 0.000 0.205 165 K C 2.044 178.639 176.600 -0.009 0.000 1.047 165 K CA 1.792 58.074 56.287 -0.007 0.000 0.943 165 K CB -0.221 32.275 32.500 -0.008 0.000 0.725 165 K HN 0.561 nan 8.250 nan 0.000 0.439 166 T N -1.387 113.162 114.554 -0.008 0.000 3.081 166 T HA 0.090 4.440 4.350 0.000 0.000 0.250 166 T C 0.477 175.174 174.700 -0.006 0.000 1.100 166 T CA 0.497 62.592 62.100 -0.009 0.000 1.038 166 T CB -0.405 68.456 68.868 -0.011 0.000 0.962 166 T HN 0.512 nan 8.240 nan 0.000 0.516 170 V N 1.032 120.996 119.914 0.084 0.000 2.283 170 V HA -0.164 3.956 4.120 0.000 0.000 0.243 170 V C 2.067 178.329 176.094 0.280 0.000 1.039 170 V CA 2.258 64.659 62.300 0.169 0.000 1.016 170 V CB -0.455 31.458 31.823 0.150 0.000 0.650 170 V HN 0.359 nan 8.190 nan 0.000 0.449 171 N N 0.264 119.104 118.700 0.234 0.000 2.069 171 N HA -0.243 4.497 4.740 0.000 0.000 0.191 171 N C 1.778 177.442 175.510 0.256 0.000 1.031 171 N CA 1.842 55.077 53.050 0.309 0.000 0.852 171 N CB -0.185 38.413 38.487 0.184 0.000 1.018 171 N HN 0.490 nan 8.380 nan 0.000 0.423 172 E N 0.689 120.983 120.200 0.156 0.000 2.048 172 E HA -0.220 4.131 4.350 0.000 0.000 0.202 172 E C 1.962 178.621 176.600 0.098 0.000 1.021 172 E CA 1.692 58.158 56.400 0.109 0.000 0.825 172 E CB -0.698 29.037 29.700 0.058 0.000 0.756 172 E HN 0.580 nan 8.360 nan 0.000 0.454 173 I N -0.560 120.047 120.570 0.061 0.000 2.286 173 I HA -0.156 4.015 4.170 0.000 0.000 0.248 173 I C 0.627 176.700 176.117 -0.073 0.000 1.115 173 I CA 0.312 61.593 61.300 -0.030 0.000 1.392 173 I CB 0.017 37.951 38.000 -0.109 0.000 1.065 173 I HN 0.024 nan 8.210 nan 0.000 0.418 177 I N 0.878 121.476 120.570 0.046 0.000 2.193 177 I HA -0.153 4.018 4.170 0.000 0.000 0.240 177 I C 2.850 178.933 176.117 -0.056 0.000 1.084 177 I CA 1.410 62.720 61.300 0.017 0.000 1.365 177 I CB -0.228 37.809 38.000 0.061 0.000 1.064 177 I HN 0.368 nan 8.210 nan 0.000 0.410 178 A N 1.575 124.396 122.820 0.001 0.000 2.076 178 A HA -0.247 4.074 4.320 0.000 0.000 0.220 178 A C 2.122 179.597 177.584 -0.181 0.000 1.160 178 A CA 2.131 54.039 52.037 -0.216 0.000 0.653 178 A CB -0.470 18.556 19.000 0.044 0.000 0.801 178 A HN 0.523 nan 8.150 nan 0.000 0.455 179 K N -0.312 120.052 120.400 -0.061 0.000 2.167 179 K HA 0.043 4.364 4.320 0.000 0.000 0.203 179 K C 1.413 177.967 176.600 -0.077 0.000 1.052 179 K CA 1.210 57.468 56.287 -0.048 0.000 0.956 179 K CB -0.038 32.463 32.500 0.001 0.000 0.735 179 K HN 0.132 nan 8.250 nan 0.000 0.451 180 K N 0.600 120.948 120.400 -0.086 0.000 2.365 180 K HA 0.074 4.394 4.320 0.000 0.000 0.199 180 K C 0.065 176.592 176.600 -0.123 0.000 1.045 180 K CA 0.191 56.429 56.287 -0.082 0.000 0.962 180 K CB -0.173 32.291 32.500 -0.060 0.000 0.759 180 K HN 0.174 nan 8.250 nan 0.000 0.469 181 L N 3.266 124.361 121.223 -0.212 0.000 2.456 181 L HA 0.112 4.452 4.340 0.000 0.000 0.277 181 L C -1.652 175.118 176.870 -0.167 0.000 1.124 181 L CA -1.333 53.354 54.840 -0.255 0.000 0.880 181 L CB -0.711 41.040 42.059 -0.513 0.000 1.192 181 L HN -0.038 nan 8.230 nan 0.000 0.463 182 P HA 0.000 nan 4.420 nan 0.000 0.216 182 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 182 P CB 0.000 31.672 31.700 -0.047 0.000 0.726