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 2vqf_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.700 31.700 0.001 0.000 0.726 3 R N 1.130 121.633 120.500 0.005 0.000 2.668 3 R HA 0.793 5.133 4.340 0.000 0.000 0.268 3 R C 0.115 176.417 176.300 0.005 0.000 1.232 3 R CA -0.035 56.070 56.100 0.007 0.000 1.166 3 R CB 0.566 30.872 30.300 0.010 0.000 1.179 3 R HN 0.529 nan 8.270 nan 0.000 0.606 4 S N -1.119 114.585 115.700 0.006 0.000 2.675 4 S HA 0.268 4.738 4.470 0.000 0.000 0.297 4 S C -0.868 173.737 174.600 0.008 0.000 1.035 4 S CA -0.809 57.394 58.200 0.006 0.000 0.852 4 S CB 0.814 64.016 63.200 0.003 0.000 1.051 4 S HN 0.405 nan 8.310 nan 0.000 0.451 5 L N 1.515 122.745 121.223 0.012 0.000 3.857 5 L HA 0.517 4.857 4.340 0.000 0.000 0.369 5 L C 0.479 177.362 176.870 0.021 0.000 1.105 5 L CA 0.411 55.262 54.840 0.018 0.000 1.360 5 L CB -0.284 41.797 42.059 0.035 0.000 1.813 5 L HN 1.029 nan 8.230 nan 0.000 0.630 6 K N 0.228 120.638 120.400 0.017 0.000 7.924 6 K HA -0.149 4.171 4.320 0.000 0.000 0.198 6 K C -0.856 175.754 176.600 0.017 0.000 1.601 6 K CA 1.049 57.345 56.287 0.015 0.000 0.919 6 K CB -0.902 31.608 32.500 0.016 0.000 0.430 6 K HN 0.076 nan 8.250 nan 0.000 0.423 7 K N 0.643 121.055 120.400 0.020 0.000 2.592 7 K HA 0.593 4.913 4.320 0.000 0.000 0.212 7 K C -0.292 176.322 176.600 0.024 0.000 1.013 7 K CA 0.070 56.368 56.287 0.018 0.000 1.034 7 K CB 1.416 33.924 32.500 0.013 0.000 1.292 7 K HN 0.857 nan 8.250 nan 0.000 0.521 8 G N 1.056 109.874 108.800 0.030 0.000 2.596 8 G HA2 -0.015 3.945 3.960 0.000 0.000 0.233 8 G HA3 -0.015 3.945 3.960 0.000 0.000 0.233 8 G C -0.500 174.436 174.900 0.060 0.000 2.234 8 G CA -0.786 44.336 45.100 0.037 0.000 0.878 8 G HN 0.325 nan 8.290 nan 0.000 0.491 9 V N 0.195 120.140 119.914 0.052 0.000 3.005 9 V HA 0.107 4.227 4.120 0.000 0.000 0.287 9 V C 0.702 176.864 176.094 0.114 0.000 1.344 9 V CA 0.964 63.310 62.300 0.076 0.000 1.410 9 V CB 0.442 32.289 31.823 0.040 0.000 0.913 9 V HN 0.596 nan 8.190 nan 0.000 0.525 10 F N 4.454 124.403 119.950 -0.002 0.000 2.480 10 F HA 0.729 5.256 4.527 0.000 0.000 0.329 10 F C -0.402 175.396 175.800 -0.003 0.000 1.091 10 F CA -0.503 57.495 58.000 -0.004 0.000 0.972 10 F CB 1.688 40.689 39.000 0.002 0.000 1.150 10 F HN 0.228 nan 8.300 nan 0.000 0.467 11 V N 4.446 123.968 119.914 -0.655 0.000 2.671 11 V HA 0.099 4.219 4.120 0.000 0.000 0.292 11 V C -1.221 174.502 176.094 -0.618 0.000 1.115 11 V CA -1.015 61.064 62.300 -0.369 0.000 0.918 11 V CB 1.601 33.318 31.823 -0.176 0.000 1.036 11 V HN 0.686 nan 8.190 nan 0.000 0.445 12 D N 3.182 123.352 120.400 -0.383 0.000 2.533 12 D HA 0.079 4.719 4.640 0.000 0.000 0.236 12 D C 0.843 176.921 176.300 -0.371 0.000 1.137 12 D CA 0.433 54.206 54.000 -0.378 0.000 0.867 12 D CB 1.010 41.749 40.800 -0.102 0.000 1.170 12 D HN 0.775 nan 8.370 nan 0.000 0.474 13 D N 1.429 121.560 120.400 -0.448 0.000 2.363 13 D HA -0.135 4.505 4.640 0.000 0.000 0.226 13 D C 1.022 177.222 176.300 -0.167 0.000 1.020 13 D CA 0.502 54.337 54.000 -0.274 0.000 0.892 13 D CB -0.189 40.479 40.800 -0.219 0.000 0.900 13 D HN 0.470 nan 8.370 nan 0.000 0.531 14 H N 0.353 119.415 119.070 -0.014 0.000 2.457 14 H HA -0.033 4.523 4.556 0.000 0.000 0.297 14 H C 1.585 176.911 175.328 -0.004 0.000 1.092 14 H CA 1.391 57.445 56.048 0.010 0.000 1.309 14 H CB 0.140 29.932 29.762 0.051 0.000 1.382 14 H HN 0.342 nan 8.280 nan 0.000 0.535 15 L N -2.293 118.969 121.223 0.065 0.000 2.766 15 L HA 0.175 4.515 4.340 0.000 0.000 0.241 15 L C 2.020 178.860 176.870 -0.049 0.000 1.080 15 L CA 0.143 54.986 54.840 0.004 0.000 0.909 15 L CB -1.140 40.921 42.059 0.003 0.000 1.277 15 L HN -0.081 nan 8.230 nan 0.000 0.510 16 L N 1.986 123.166 121.223 -0.071 0.000 2.085 16 L HA -0.263 4.077 4.340 0.000 0.000 0.218 16 L C 2.463 179.292 176.870 -0.068 0.000 1.080 16 L CA 2.684 57.472 54.840 -0.087 0.000 0.776 16 L CB -0.582 41.400 42.059 -0.128 0.000 0.891 16 L HN 0.722 nan 8.230 nan 0.000 0.437 17 E N -1.722 118.445 120.200 -0.055 0.000 2.162 17 E HA -0.162 4.188 4.350 0.000 0.000 0.193 17 E C 2.028 178.607 176.600 -0.035 0.000 0.953 17 E CA 0.410 56.786 56.400 -0.039 0.000 0.849 17 E CB -0.475 29.206 29.700 -0.031 0.000 0.810 17 E HN 0.254 nan 8.360 nan 0.000 0.470 18 K N 1.908 122.290 120.400 -0.031 0.000 2.218 18 K HA -0.122 4.198 4.320 0.000 0.000 0.205 18 K C 1.867 178.422 176.600 -0.075 0.000 1.046 18 K CA 1.185 57.452 56.287 -0.034 0.000 0.933 18 K CB -0.385 32.105 32.500 -0.017 0.000 0.728 18 K HN 0.179 nan 8.250 nan 0.000 0.454 19 V N 0.259 120.108 119.914 -0.109 0.000 2.379 19 V HA -0.066 4.054 4.120 0.000 0.000 0.243 19 V C 1.836 177.877 176.094 -0.089 0.000 1.035 19 V CA 1.342 63.519 62.300 -0.205 0.000 1.035 19 V CB -0.304 31.375 31.823 -0.239 0.000 0.673 19 V HN 0.409 nan 8.190 nan 0.000 0.457 20 L N -0.105 121.096 121.223 -0.037 0.000 2.191 20 L HA -0.044 4.296 4.340 0.000 0.000 0.212 20 L C 2.100 178.978 176.870 0.014 0.000 1.103 20 L CA 1.967 56.811 54.840 0.007 0.000 0.769 20 L CB -1.585 40.470 42.059 -0.006 0.000 0.908 20 L HN 0.376 nan 8.230 nan 0.000 0.438 21 E N 0.591 120.790 120.200 -0.002 0.000 2.152 21 E HA -0.053 4.297 4.350 0.000 0.000 0.192 21 E C 2.208 178.820 176.600 0.020 0.000 0.983 21 E CA 0.926 57.329 56.400 0.005 0.000 0.818 21 E CB -0.260 29.438 29.700 -0.004 0.000 0.758 21 E HN 0.533 nan 8.360 nan 0.000 0.467 22 L N 1.288 122.526 121.223 0.024 0.000 2.551 22 L HA -0.048 4.292 4.340 0.000 0.000 0.228 22 L C 1.454 178.395 176.870 0.118 0.000 1.153 22 L CA 0.243 55.124 54.840 0.068 0.000 0.851 22 L CB -0.151 41.950 42.059 0.071 0.000 0.959 22 L HN 0.129 nan 8.230 nan 0.000 0.451 23 N N -0.067 118.694 118.700 0.102 0.000 2.373 23 N HA 0.047 4.787 4.740 0.000 0.000 0.181 23 N C 1.795 177.331 175.510 0.044 0.000 1.082 23 N CA 0.814 53.916 53.050 0.088 0.000 0.885 23 N CB 0.405 38.947 38.487 0.090 0.000 0.977 23 N HN 0.228 nan 8.380 nan 0.000 0.462 24 A N 1.901 124.741 122.820 0.035 0.000 1.873 24 A HA -0.126 4.194 4.320 0.000 0.000 0.215 24 A C 1.460 179.055 177.584 0.019 0.000 1.186 24 A CA 1.218 53.267 52.037 0.021 0.000 0.616 24 A CB -0.209 18.800 19.000 0.016 0.000 0.823 24 A HN 0.370 nan 8.150 nan 0.000 0.442 25 K N -1.225 119.189 120.400 0.024 0.000 3.095 25 K HA 0.497 4.817 4.320 0.000 0.000 0.220 25 K C 0.774 177.387 176.600 0.022 0.000 1.216 25 K CA 0.209 56.507 56.287 0.019 0.000 1.167 25 K CB -0.179 32.332 32.500 0.018 0.000 1.199 25 K HN 0.686 nan 8.250 nan 0.000 0.458 26 G N 1.080 109.893 108.800 0.020 0.000 3.127 26 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 26 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 26 G C -0.318 174.597 174.900 0.025 0.000 1.491 26 G CA 0.250 45.357 45.100 0.012 0.000 1.029 26 G HN 0.474 nan 8.290 nan 0.000 0.582 27 E N -0.943 119.279 120.200 0.037 0.000 2.296 27 E HA 0.671 5.021 4.350 0.000 0.000 0.224 27 E C 0.013 176.678 176.600 0.109 0.000 0.949 27 E CA -0.609 55.848 56.400 0.096 0.000 0.879 27 E CB 1.937 31.616 29.700 -0.035 0.000 1.922 27 E HN 0.521 nan 8.360 nan 0.000 0.437 28 K N -0.074 120.413 120.400 0.145 0.000 1.829 28 K HA 0.524 4.844 4.320 0.000 0.000 0.259 28 K C -1.333 175.319 176.600 0.088 0.000 0.791 28 K CA -0.524 55.820 56.287 0.095 0.000 0.608 28 K CB 1.696 34.244 32.500 0.080 0.000 2.080 28 K HN 0.266 nan 8.250 nan 0.000 0.695 29 R N 1.150 121.689 120.500 0.065 0.000 2.518 29 R HA 0.434 4.774 4.340 0.000 0.000 0.287 29 R C -1.258 175.062 176.300 0.033 0.000 1.135 29 R CA -0.663 55.467 56.100 0.051 0.000 0.967 29 R CB 1.216 31.533 30.300 0.029 0.000 1.212 29 R HN 0.524 nan 8.270 nan 0.000 0.422 30 L N 4.093 125.339 121.223 0.038 0.000 0.809 30 L HA -0.218 4.122 4.340 0.000 0.000 0.364 30 L C -0.897 175.960 176.870 -0.022 0.000 1.004 30 L CA 0.558 55.403 54.840 0.008 0.000 1.222 30 L CB -0.270 41.784 42.059 -0.008 0.000 0.271 30 L HN 0.634 nan 8.230 nan 0.000 0.176 31 I N 2.807 123.350 120.570 -0.045 0.000 2.503 31 I HA 0.293 4.463 4.170 0.000 0.000 0.282 31 I C 0.078 176.123 176.117 -0.120 0.000 1.059 31 I CA -0.446 60.809 61.300 -0.076 0.000 1.081 31 I CB 1.501 39.453 38.000 -0.080 0.000 1.210 31 I HN 0.507 nan 8.210 nan 0.000 0.450 32 K N 4.744 125.021 120.400 -0.204 0.000 2.297 32 K HA 0.584 4.904 4.320 0.000 0.000 0.286 32 K C -0.143 176.282 176.600 -0.291 0.000 1.053 32 K CA -0.061 55.972 56.287 -0.423 0.000 0.940 32 K CB 1.228 33.270 32.500 -0.764 0.000 1.019 32 K HN 0.492 nan 8.250 nan 0.000 0.475 33 T N 1.357 115.766 114.554 -0.242 0.000 2.896 33 T HA 0.294 4.644 4.350 0.000 0.000 0.297 33 T C -0.334 174.309 174.700 -0.094 0.000 1.108 33 T CA -0.746 61.331 62.100 -0.038 0.000 1.004 33 T CB 1.048 69.953 68.868 0.063 0.000 1.159 33 T HN 0.623 nan 8.240 nan 0.000 0.499 34 W N 1.300 122.685 121.300 0.141 0.000 2.818 34 W HA 0.325 4.985 4.660 0.000 0.000 0.403 34 W C 0.810 177.419 176.519 0.149 0.000 0.991 34 W CA -0.425 56.998 57.345 0.129 0.000 1.925 34 W CB 0.600 30.071 29.460 0.018 0.000 1.166 34 W HN 0.507 nan 8.180 nan 0.000 0.605 35 S N 1.391 117.277 115.700 0.310 0.000 2.468 35 S HA 0.187 4.657 4.470 0.000 0.000 0.190 35 S C 1.246 175.972 174.600 0.210 0.000 1.445 35 S CA -0.566 57.802 58.200 0.279 0.000 1.084 35 S CB -0.038 63.352 63.200 0.317 0.000 1.175 35 S HN 0.340 nan 8.310 nan 0.000 0.484 36 R N 2.292 122.906 120.500 0.190 0.000 2.307 36 R HA 0.063 4.403 4.340 0.000 0.000 0.199 36 R C 1.688 178.082 176.300 0.157 0.000 1.000 36 R CA 0.481 56.676 56.100 0.158 0.000 1.023 36 R CB -0.369 30.013 30.300 0.136 0.000 0.908 36 R HN 0.510 nan 8.270 nan 0.000 0.473 37 R N 1.269 121.869 120.500 0.167 0.000 2.310 37 R HA 0.083 4.423 4.340 0.000 0.000 0.202 37 R C -0.018 176.418 176.300 0.226 0.000 0.933 37 R CA 0.399 56.588 56.100 0.148 0.000 1.054 37 R CB 0.193 30.551 30.300 0.095 0.000 0.985 37 R HN 0.124 nan 8.270 nan 0.000 0.489 38 S N 0.643 116.490 115.700 0.245 0.000 2.489 38 S HA 0.227 4.697 4.470 0.000 0.000 0.277 38 S C 0.048 174.753 174.600 0.176 0.000 1.230 38 S CA -0.776 57.574 58.200 0.250 0.000 1.053 38 S CB 1.622 64.915 63.200 0.155 0.000 0.955 38 S HN 0.122 nan 8.310 nan 0.000 0.488 39 T N 3.480 118.138 114.554 0.174 0.000 2.734 39 T HA 0.234 4.584 4.350 0.000 0.000 0.314 39 T C 0.319 175.060 174.700 0.070 0.000 1.057 39 T CA -0.051 62.122 62.100 0.122 0.000 1.047 39 T CB -0.034 68.895 68.868 0.103 0.000 0.991 39 T HN 0.640 nan 8.240 nan 0.000 0.540 40 I N 2.033 122.636 120.570 0.055 0.000 2.362 40 I HA 0.411 4.581 4.170 0.000 0.000 0.289 40 I C 0.049 176.163 176.117 -0.005 0.000 0.994 40 I CA -0.897 60.408 61.300 0.009 0.000 1.158 40 I CB 1.354 39.346 38.000 -0.014 0.000 1.315 40 I HN 0.344 nan 8.210 nan 0.000 0.451 41 V N 3.689 123.593 119.914 -0.017 0.000 2.994 41 V HA 0.510 4.630 4.120 0.000 0.000 0.318 41 V C -2.144 173.939 176.094 -0.019 0.000 1.085 41 V CA -1.894 60.395 62.300 -0.018 0.000 0.998 41 V CB 1.165 32.975 31.823 -0.021 0.000 1.063 41 V HN 0.426 nan 8.190 nan 0.000 0.447 42 P HA -0.265 nan 4.420 nan 0.000 0.219 42 P C 1.433 178.731 177.300 -0.003 0.000 1.161 42 P CA 2.307 65.397 63.100 -0.015 0.000 0.909 42 P CB -0.037 31.655 31.700 -0.013 0.000 0.793 43 E N -0.810 119.396 120.200 0.010 0.000 2.448 43 E HA -0.197 4.153 4.350 0.000 0.000 0.203 43 E C 1.603 178.274 176.600 0.118 0.000 1.046 43 E CA 1.226 57.653 56.400 0.044 0.000 0.871 43 E CB -1.064 28.654 29.700 0.030 0.000 0.790 43 E HN 0.421 nan 8.360 nan 0.000 0.545 44 M N 0.685 120.333 119.600 0.079 0.000 2.466 44 M HA 0.044 4.524 4.480 0.000 0.000 0.265 44 M C 0.711 177.065 176.300 0.090 0.000 1.122 44 M CA 0.063 55.444 55.300 0.134 0.000 1.157 44 M CB 0.255 32.856 32.600 0.002 0.000 1.352 44 M HN -0.198 nan 8.290 nan 0.000 0.464 45 V N 1.816 121.713 119.914 -0.028 0.000 2.832 45 V HA -0.067 4.053 4.120 0.000 0.000 0.299 45 V C 1.461 177.468 176.094 -0.145 0.000 1.201 45 V CA 1.542 63.774 62.300 -0.114 0.000 1.325 45 V CB -0.569 31.201 31.823 -0.088 0.000 0.871 45 V HN 0.857 nan 8.190 nan 0.000 0.509 46 G N 2.604 111.280 108.800 -0.206 0.000 2.417 46 G HA2 -0.243 3.717 3.960 0.000 0.000 0.233 46 G HA3 -0.243 3.717 3.960 0.000 0.000 0.233 46 G C 0.373 175.252 174.900 -0.035 0.000 1.103 46 G CA 0.328 45.367 45.100 -0.101 0.000 0.647 46 G HN 0.797 nan 8.290 nan 0.000 0.512 47 H N 0.866 119.918 119.070 -0.028 0.000 2.711 47 H HA 0.456 5.012 4.556 0.000 0.000 0.381 47 H C 0.050 175.402 175.328 0.039 0.000 1.535 47 H CA 1.392 57.445 56.048 0.008 0.000 1.470 47 H CB 0.372 30.116 29.762 -0.030 0.000 1.551 47 H HN 0.230 nan 8.280 nan 0.000 0.613 48 T N 3.003 117.692 114.554 0.225 0.000 3.103 48 T HA 0.227 4.577 4.350 0.000 0.000 0.352 48 T C 0.035 174.781 174.700 0.077 0.000 1.048 48 T CA -0.608 61.593 62.100 0.168 0.000 1.175 48 T CB 0.149 69.133 68.868 0.194 0.000 1.029 48 T HN 0.213 nan 8.240 nan 0.000 0.498 49 I N 2.380 122.965 120.570 0.026 0.000 2.428 49 I HA 0.585 4.755 4.170 0.000 0.000 0.289 49 I C 0.676 176.797 176.117 0.006 0.000 1.019 49 I CA -1.202 60.093 61.300 -0.009 0.000 1.351 49 I CB 0.704 38.684 38.000 -0.034 0.000 1.412 49 I HN 0.596 nan 8.210 nan 0.000 0.513 50 A N 7.217 130.034 122.820 -0.004 0.000 2.412 50 A HA 0.586 4.906 4.320 0.000 0.000 0.334 50 A C -0.056 177.572 177.584 0.073 0.000 1.419 50 A CA -0.488 51.568 52.037 0.031 0.000 0.930 50 A CB 0.090 19.096 19.000 0.010 0.000 1.149 50 A HN 0.468 nan 8.150 nan 0.000 0.515 51 V N 1.628 121.584 119.914 0.071 0.000 3.003 51 V HA 0.123 4.243 4.120 0.000 0.000 0.305 51 V C -0.067 176.051 176.094 0.039 0.000 1.078 51 V CA -0.321 62.019 62.300 0.067 0.000 1.083 51 V CB 0.772 32.639 31.823 0.073 0.000 1.039 51 V HN 0.711 nan 8.190 nan 0.000 0.481 52 Y N 3.872 124.026 120.300 -0.243 0.000 2.326 52 Y HA 0.318 4.868 4.550 0.000 0.000 0.337 52 Y C 1.302 177.100 175.900 -0.169 0.000 1.023 52 Y CA -1.310 56.532 58.100 -0.430 0.000 1.143 52 Y CB 1.059 39.070 38.460 -0.748 0.000 1.183 52 Y HN 0.736 nan 8.280 nan 0.000 0.485 53 N N 3.422 121.840 118.700 -0.469 0.000 2.295 53 N HA 0.156 4.896 4.740 0.000 0.000 0.221 53 N C 1.047 176.309 175.510 -0.413 0.000 1.129 53 N CA 0.640 53.502 53.050 -0.315 0.000 0.836 53 N CB 0.531 38.885 38.487 -0.222 0.000 1.040 53 N HN 0.994 nan 8.380 nan 0.000 0.494 54 G N 1.137 109.512 108.800 -0.710 0.000 2.225 54 G HA2 -0.349 3.611 3.960 0.000 0.000 0.254 54 G HA3 -0.349 3.611 3.960 0.000 0.000 0.254 54 G C 0.698 175.234 174.900 -0.606 0.000 0.988 54 G CA 0.699 45.549 45.100 -0.416 0.000 0.625 54 G HN 0.520 nan 8.290 nan 0.000 0.527 55 K N -0.843 118.984 120.400 -0.956 0.000 2.550 55 K HA 0.341 4.661 4.320 0.000 0.000 0.205 55 K C 0.824 177.172 176.600 -0.419 0.000 1.429 55 K CA 0.582 56.583 56.287 -0.476 0.000 0.997 55 K CB 0.587 32.953 32.500 -0.222 0.000 1.328 55 K HN 0.465 nan 8.250 nan 0.000 0.546 56 Q N -0.856 118.560 119.800 -0.640 0.000 2.831 56 Q HA 0.302 4.642 4.340 0.000 0.000 0.322 56 Q C -1.479 174.379 176.000 -0.236 0.000 0.923 56 Q CA -0.946 54.737 55.803 -0.201 0.000 0.767 56 Q CB 1.816 30.514 28.738 -0.067 0.000 1.469 56 Q HN 0.162 nan 8.270 nan 0.000 0.496 57 H N 1.164 120.281 119.070 0.079 0.000 2.691 57 H HA 0.299 4.855 4.556 0.000 0.000 0.281 57 H C -0.721 174.600 175.328 -0.012 0.000 1.121 57 H CA -0.208 55.845 56.048 0.009 0.000 1.254 57 H CB 0.734 30.464 29.762 -0.053 0.000 1.390 57 H HN 0.354 nan 8.280 nan 0.000 0.491 58 V N 2.494 122.448 119.914 0.067 0.000 2.498 58 V HA 0.335 4.455 4.120 0.000 0.000 0.279 58 V C -2.272 173.860 176.094 0.063 0.000 1.048 58 V CA -2.261 60.070 62.300 0.051 0.000 0.967 58 V CB 1.441 33.280 31.823 0.027 0.000 0.988 58 V HN 0.445 nan 8.190 nan 0.000 0.473 59 P HA 0.169 nan 4.420 nan 0.000 0.273 59 P C -0.412 176.935 177.300 0.078 0.000 1.319 59 P CA 0.094 63.231 63.100 0.061 0.000 0.885 59 P CB 0.887 32.619 31.700 0.053 0.000 1.015 60 V N 6.138 126.093 119.914 0.069 0.000 2.288 60 V HA 0.066 4.186 4.120 0.000 0.000 0.266 60 V C 0.231 176.354 176.094 0.047 0.000 1.048 60 V CA -0.862 61.471 62.300 0.055 0.000 0.842 60 V CB -0.335 31.492 31.823 0.006 0.000 1.064 60 V HN 0.406 nan 8.190 nan 0.000 0.472 61 Y N 6.084 126.366 120.300 -0.029 0.000 2.637 61 Y HA 0.343 4.893 4.550 0.000 0.000 0.350 61 Y C 0.076 175.931 175.900 -0.076 0.000 1.069 61 Y CA -1.077 57.003 58.100 -0.034 0.000 1.397 61 Y CB 0.499 38.951 38.460 -0.014 0.000 1.163 61 Y HN 0.621 nan 8.280 nan 0.000 0.527 62 I N 7.437 127.688 120.570 -0.532 0.000 2.496 62 I HA 0.278 4.448 4.170 0.000 0.000 0.285 62 I C -0.027 175.664 176.117 -0.711 0.000 1.080 62 I CA 0.370 61.352 61.300 -0.530 0.000 1.404 62 I CB 0.439 38.249 38.000 -0.317 0.000 1.403 62 I HN 0.747 nan 8.210 nan 0.000 0.539 63 T N 2.049 116.334 114.554 -0.448 0.000 2.916 63 T HA 0.420 4.770 4.350 0.000 0.000 0.292 63 T C 0.685 175.299 174.700 -0.143 0.000 1.064 63 T CA -0.468 61.450 62.100 -0.303 0.000 1.011 63 T CB 1.421 70.187 68.868 -0.170 0.000 1.152 63 T HN 0.594 nan 8.240 nan 0.000 0.510 64 E N 1.761 121.911 120.200 -0.083 0.000 2.065 64 E HA -0.274 4.076 4.350 0.000 0.000 0.201 64 E C 1.707 178.303 176.600 -0.006 0.000 1.016 64 E CA 2.765 59.142 56.400 -0.039 0.000 0.818 64 E CB -0.699 28.990 29.700 -0.019 0.000 0.749 64 E HN 0.835 nan 8.360 nan 0.000 0.453 65 N N 0.330 119.040 118.700 0.016 0.000 2.272 65 N HA -0.213 4.527 4.740 0.000 0.000 0.185 65 N C 1.487 177.069 175.510 0.121 0.000 1.014 65 N CA 1.864 54.950 53.050 0.059 0.000 0.870 65 N CB -0.709 37.818 38.487 0.066 0.000 0.975 65 N HN 0.477 nan 8.380 nan 0.000 0.433 66 M N -1.202 118.463 119.600 0.108 0.000 2.723 66 M HA 0.387 4.867 4.480 0.000 0.000 0.270 66 M C -0.790 175.616 176.300 0.177 0.000 1.282 66 M CA -0.397 55.051 55.300 0.247 0.000 0.995 66 M CB 0.254 32.921 32.600 0.112 0.000 1.430 66 M HN -0.229 nan 8.290 nan 0.000 0.477 67 V N 1.238 121.199 119.914 0.079 0.000 2.904 67 V HA 0.646 4.766 4.120 0.000 0.000 0.305 67 V C 1.420 177.499 176.094 -0.025 0.000 1.067 67 V CA 0.829 63.136 62.300 0.011 0.000 1.044 67 V CB 1.026 32.838 31.823 -0.017 0.000 1.050 67 V HN 0.845 nan 8.190 nan 0.000 0.475 68 G N 0.864 109.648 108.800 -0.027 0.000 2.304 68 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 68 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 68 G C 0.448 175.317 174.900 -0.051 0.000 1.014 68 G CA 0.374 45.433 45.100 -0.069 0.000 0.619 68 G HN 0.714 nan 8.290 nan 0.000 0.525 69 H N 0.764 119.911 119.070 0.128 0.000 2.430 69 H HA 0.503 5.059 4.556 0.000 0.000 0.359 69 H C 0.532 175.991 175.328 0.218 0.000 1.672 69 H CA 0.360 56.536 56.048 0.215 0.000 1.445 69 H CB 0.339 30.370 29.762 0.448 0.000 1.642 69 H HN 0.292 nan 8.280 nan 0.000 0.593 70 K N 0.825 121.497 120.400 0.452 0.000 2.270 70 K HA 0.218 4.538 4.320 0.000 0.000 0.255 70 K C 1.406 178.256 176.600 0.416 0.000 0.936 70 K CA -0.518 55.957 56.287 0.314 0.000 0.809 70 K CB 2.077 34.702 32.500 0.208 0.000 1.131 70 K HN 0.310 nan 8.250 nan 0.000 0.427 71 L N 1.361 122.751 121.223 0.278 0.000 2.064 71 L HA -0.273 4.067 4.340 0.000 0.000 0.216 71 L C 2.244 179.314 176.870 0.332 0.000 1.077 71 L CA 1.957 56.958 54.840 0.268 0.000 0.766 71 L CB -0.631 41.509 42.059 0.136 0.000 0.890 71 L HN 1.014 nan 8.230 nan 0.000 0.435 72 G N -0.450 108.478 108.800 0.214 0.000 2.475 72 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 72 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 72 G C 1.361 176.305 174.900 0.073 0.000 1.125 72 G CA 0.769 45.948 45.100 0.131 0.000 0.755 72 G HN 0.505 nan 8.290 nan 0.000 0.565 73 E N -0.425 119.794 120.200 0.033 0.000 2.333 73 E HA -0.056 4.294 4.350 0.000 0.000 0.198 73 E C 1.276 177.574 176.600 -0.503 0.000 1.007 73 E CA 0.547 56.772 56.400 -0.292 0.000 0.845 73 E CB -0.139 29.249 29.700 -0.520 0.000 0.766 73 E HN 0.634 nan 8.360 nan 0.000 0.507 74 F N -0.380 119.554 119.950 -0.027 0.000 2.678 74 F HA 0.328 4.855 4.527 0.000 0.000 0.305 74 F C 0.670 176.461 175.800 -0.016 0.000 1.090 74 F CA -0.340 57.644 58.000 -0.026 0.000 1.272 74 F CB 0.791 39.779 39.000 -0.019 0.000 1.060 74 F HN -0.186 nan 8.300 nan 0.000 0.576 75 A N 2.289 125.178 122.820 0.115 0.000 2.709 75 A HA 0.497 4.817 4.320 0.000 0.000 0.332 75 A C -2.543 175.040 177.584 -0.001 0.000 1.241 75 A CA -1.444 50.624 52.037 0.053 0.000 0.782 75 A CB -0.220 18.813 19.000 0.054 0.000 1.109 75 A HN -0.122 nan 8.150 nan 0.000 0.472 76 P HA 0.056 nan 4.420 nan 0.000 0.268 76 P C 0.882 178.157 177.300 -0.041 0.000 1.204 76 P CA 0.413 63.492 63.100 -0.035 0.000 0.768 76 P CB 1.134 32.816 31.700 -0.030 0.000 0.842 77 T N 0.702 115.232 114.554 -0.040 0.000 3.051 77 T HA 0.115 4.465 4.350 0.000 0.000 0.255 77 T C 0.828 175.506 174.700 -0.036 0.000 1.085 77 T CA 0.162 62.233 62.100 -0.049 0.000 1.109 77 T CB 0.150 68.995 68.868 -0.038 0.000 0.921 77 T HN 0.326 nan 8.240 nan 0.000 0.488 78 R N 1.196 121.686 120.500 -0.018 0.000 2.589 78 R HA 0.581 4.921 4.340 0.000 0.000 0.293 78 R C -0.914 175.402 176.300 0.028 0.000 0.963 78 R CA -0.556 55.547 56.100 0.005 0.000 0.905 78 R CB 1.654 31.964 30.300 0.016 0.000 1.144 78 R HN 0.109 nan 8.270 nan 0.000 0.459 79 T N 2.352 116.930 114.554 0.038 0.000 2.799 79 T HA 0.259 4.609 4.350 0.000 0.000 0.286 79 T C -1.178 173.587 174.700 0.108 0.000 0.973 79 T CA -0.278 61.850 62.100 0.048 0.000 1.035 79 T CB 0.482 69.356 68.868 0.009 0.000 0.932 79 T HN 0.345 nan 8.240 nan 0.000 0.469 80 Y N 2.055 122.343 120.300 -0.020 0.000 2.524 80 Y HA 0.404 4.954 4.550 0.000 0.000 0.344 80 Y C 0.726 176.618 175.900 -0.014 0.000 1.012 80 Y CA -1.784 56.306 58.100 -0.017 0.000 1.068 80 Y CB 1.308 39.758 38.460 -0.018 0.000 1.249 80 Y HN 0.560 nan 8.280 nan 0.000 0.468 81 R N 2.878 122.477 120.500 -1.502 0.000 4.147 81 R HA 0.142 4.482 4.340 0.000 0.000 0.153 81 R C -0.552 175.368 176.300 -0.633 0.000 1.702 81 R CA 1.231 56.681 56.100 -1.084 0.000 1.241 81 R CB -1.355 28.223 30.300 -1.204 0.000 1.210 81 R HN 0.899 nan 8.270 nan 0.000 0.648 82 G N 0.000 108.626 108.800 -0.290 0.000 0.000 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 82 G CA 0.000 nan 45.100 nan 0.000 0.000 82 G HN 0.000 nan 8.290 nan 0.000 0.000