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 3eno_1_F DATA FIRST_RESID 3 DATA SEQUENCE AKRVQAKIEM EFPSEDVAKV VYEAVLYEHL SVPYRRSEID FKLEGKKIIL DATA SEQUENCE DIKATDSSAL RGTVNSYLRW IKAAIDVIE 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.575 177.584 -0.015 0.000 1.274 3 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 3 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 4 K N 0.182 120.572 120.400 -0.016 0.000 3.055 4 K HA 0.145 4.466 4.320 0.002 0.000 0.190 4 K C -0.156 176.435 176.600 -0.016 0.000 1.786 4 K CA 0.418 56.697 56.287 -0.014 0.000 1.423 4 K CB 0.523 33.015 32.500 -0.012 0.000 2.075 4 K HN 0.861 nan 8.250 nan 0.000 0.629 5 R N 1.431 121.921 120.500 -0.017 0.000 2.508 5 R HA 0.305 4.646 4.340 0.002 0.000 0.283 5 R C -1.006 175.281 176.300 -0.022 0.000 1.120 5 R CA -0.671 55.417 56.100 -0.019 0.000 0.958 5 R CB 0.358 30.648 30.300 -0.017 0.000 1.215 5 R HN -0.004 nan 8.270 nan 0.000 0.427 6 V N 0.849 120.746 119.914 -0.028 0.000 2.837 6 V HA 0.668 4.789 4.120 0.002 0.000 0.310 6 V C -0.663 175.409 176.094 -0.037 0.000 1.059 6 V CA -0.557 61.724 62.300 -0.032 0.000 1.004 6 V CB 1.819 33.619 31.823 -0.038 0.000 1.045 6 V HN 0.748 nan 8.190 nan 0.000 0.465 7 Q N 2.001 121.779 119.800 -0.038 0.000 2.375 7 Q HA 0.841 5.182 4.340 0.002 0.000 0.271 7 Q C -0.613 175.357 176.000 -0.049 0.000 1.074 7 Q CA -0.338 55.440 55.803 -0.041 0.000 0.808 7 Q CB 2.153 30.872 28.738 -0.031 0.000 1.327 7 Q HN 1.293 nan 8.270 nan 0.000 0.441 8 A N 1.709 124.493 122.820 -0.061 0.000 2.498 8 A HA 0.835 5.156 4.320 0.002 0.000 0.298 8 A C -1.222 176.320 177.584 -0.071 0.000 1.075 8 A CA -0.632 51.361 52.037 -0.072 0.000 0.714 8 A CB 1.917 20.858 19.000 -0.099 0.000 1.299 8 A HN 0.582 nan 8.150 nan 0.000 0.407 9 K N 1.641 122.002 120.400 -0.064 0.000 2.670 9 K HA 0.526 4.847 4.320 0.002 0.000 0.274 9 K C -2.143 174.429 176.600 -0.046 0.000 1.068 9 K CA -0.274 55.981 56.287 -0.052 0.000 0.967 9 K CB 0.690 33.171 32.500 -0.031 0.000 1.297 9 K HN 0.557 nan 8.250 nan 0.000 0.477 10 I N 2.766 123.305 120.570 -0.052 0.000 2.530 10 I HA 0.402 4.573 4.170 0.002 0.000 0.297 10 I C -0.674 175.438 176.117 -0.008 0.000 1.011 10 I CA -0.308 60.969 61.300 -0.039 0.000 1.107 10 I CB 2.059 40.024 38.000 -0.058 0.000 1.285 10 I HN 0.482 nan 8.210 nan 0.000 0.436 11 E N 6.623 126.818 120.200 -0.008 0.000 2.275 11 E HA 0.641 4.992 4.350 0.002 0.000 0.270 11 E C -1.283 175.294 176.600 -0.037 0.000 0.882 11 E CA -0.940 55.464 56.400 0.007 0.000 0.758 11 E CB 2.403 32.109 29.700 0.009 0.000 1.195 11 E HN 0.451 nan 8.360 nan 0.000 0.419 12 M N 0.497 120.057 119.600 -0.068 0.000 2.263 12 M HA 0.510 4.991 4.480 0.002 0.000 0.295 12 M C -0.810 175.248 176.300 -0.404 0.000 1.028 12 M CA -0.735 54.427 55.300 -0.230 0.000 0.921 12 M CB 1.607 34.036 32.600 -0.286 0.000 1.601 12 M HN 0.518 nan 8.290 nan 0.000 0.440 13 E N 2.859 122.852 120.200 -0.346 0.000 2.266 13 E HA 0.657 5.008 4.350 0.002 0.000 0.277 13 E C -1.773 174.560 176.600 -0.444 0.000 1.018 13 E CA -0.435 55.808 56.400 -0.262 0.000 0.840 13 E CB 1.144 30.791 29.700 -0.088 0.000 1.082 13 E HN 0.602 nan 8.360 nan 0.000 0.395 14 F N 3.417 123.395 119.950 0.046 0.000 2.507 14 F HA 0.341 4.869 4.527 0.002 0.000 0.327 14 F C -1.459 174.361 175.800 0.033 0.000 1.068 14 F CA -2.092 55.934 58.000 0.044 0.000 0.965 14 F CB 1.069 40.100 39.000 0.053 0.000 1.192 14 F HN 0.458 nan 8.300 nan 0.000 0.476 15 P HA -0.158 nan 4.420 nan 0.000 0.216 15 P C 0.084 177.451 177.300 0.111 0.000 1.167 15 P CA 1.651 64.824 63.100 0.122 0.000 0.914 15 P CB 0.051 31.815 31.700 0.106 0.000 0.793 16 S N -2.059 113.711 115.700 0.117 0.000 2.739 16 S HA 0.277 4.748 4.470 0.002 0.000 0.306 16 S C 0.981 175.631 174.600 0.082 0.000 1.115 16 S CA -0.739 57.508 58.200 0.078 0.000 0.985 16 S CB 1.615 64.843 63.200 0.047 0.000 1.133 16 S HN 0.011 nan 8.310 nan 0.000 0.541 17 E N 0.065 120.294 120.200 0.048 0.000 2.285 17 E HA -0.076 4.275 4.350 0.002 0.000 0.194 17 E C 0.611 177.205 176.600 -0.011 0.000 0.997 17 E CA 0.883 57.302 56.400 0.032 0.000 0.845 17 E CB -0.120 29.590 29.700 0.018 0.000 0.782 17 E HN 0.754 nan 8.360 nan 0.000 0.491 18 D N 0.157 120.548 120.400 -0.016 0.000 2.162 18 D HA -0.097 4.544 4.640 0.002 0.000 0.203 18 D C 1.927 178.184 176.300 -0.073 0.000 0.967 18 D CA 0.500 54.477 54.000 -0.038 0.000 0.840 18 D CB 0.356 41.142 40.800 -0.022 0.000 0.972 18 D HN -0.093 nan 8.370 nan 0.000 0.482 19 V N 1.000 120.870 119.914 -0.073 0.000 2.332 19 V HA -0.270 3.851 4.120 0.002 0.000 0.248 19 V C 2.564 178.431 176.094 -0.378 0.000 1.055 19 V CA 1.802 64.013 62.300 -0.149 0.000 1.038 19 V CB -1.118 30.668 31.823 -0.063 0.000 0.651 19 V HN 0.267 nan 8.190 nan 0.000 0.450 20 A N -0.184 122.397 122.820 -0.398 0.000 1.883 20 A HA -0.245 4.076 4.320 0.002 0.000 0.217 20 A C 2.326 179.762 177.584 -0.247 0.000 1.186 20 A CA 1.987 53.722 52.037 -0.503 0.000 0.624 20 A CB -0.493 18.465 19.000 -0.070 0.000 0.822 20 A HN 0.448 nan 8.150 nan 0.000 0.444 21 K N -0.317 119.997 120.400 -0.144 0.000 2.001 21 K HA -0.159 4.162 4.320 0.002 0.000 0.214 21 K C 2.077 178.648 176.600 -0.049 0.000 1.050 21 K CA 1.697 57.931 56.287 -0.089 0.000 0.934 21 K CB -1.135 31.320 32.500 -0.074 0.000 0.718 21 K HN 0.385 nan 8.250 nan 0.000 0.443 22 V N 1.460 121.325 119.914 -0.081 0.000 2.231 22 V HA -0.249 3.872 4.120 0.002 0.000 0.248 22 V C 2.620 178.685 176.094 -0.050 0.000 1.054 22 V CA 1.951 64.219 62.300 -0.053 0.000 1.015 22 V CB -0.808 30.978 31.823 -0.062 0.000 0.638 22 V HN 0.016 nan 8.190 nan 0.000 0.444 23 V N -0.840 118.995 119.914 -0.133 0.000 2.332 23 V HA -0.329 3.792 4.120 0.002 0.000 0.248 23 V C 2.228 178.318 176.094 -0.007 0.000 1.055 23 V CA 2.569 64.816 62.300 -0.088 0.000 1.038 23 V CB -0.958 30.721 31.823 -0.240 0.000 0.651 23 V HN 0.634 nan 8.190 nan 0.000 0.450 24 Y N 1.026 121.238 120.300 -0.146 0.000 2.097 24 Y HA -0.301 4.249 4.550 0.001 0.000 0.282 24 Y C 2.646 178.408 175.900 -0.231 0.000 1.152 24 Y CA 2.414 60.398 58.100 -0.194 0.000 1.136 24 Y CB -0.189 38.150 38.460 -0.202 0.000 0.975 24 Y HN 0.312 nan 8.280 nan 0.000 0.498 25 E N -0.177 120.028 120.200 0.009 0.000 2.023 25 E HA -0.277 4.074 4.350 0.002 0.000 0.196 25 E C 2.366 178.941 176.600 -0.042 0.000 1.003 25 E CA 1.419 57.784 56.400 -0.059 0.000 0.809 25 E CB -0.483 29.251 29.700 0.057 0.000 0.755 25 E HN 0.565 nan 8.360 nan 0.000 0.449 26 A N 0.205 123.050 122.820 0.041 0.000 1.903 26 A HA -0.231 4.090 4.320 0.002 0.000 0.219 26 A C 2.390 179.984 177.584 0.017 0.000 1.191 26 A CA 2.079 54.158 52.037 0.071 0.000 0.638 26 A CB -0.801 18.219 19.000 0.033 0.000 0.823 26 A HN 0.244 nan 8.150 nan 0.000 0.451 27 V N -0.095 119.803 119.914 -0.027 0.000 2.788 27 V HA -0.096 4.025 4.120 0.002 0.000 0.251 27 V C 2.357 178.410 176.094 -0.067 0.000 1.068 27 V CA 1.082 63.402 62.300 0.034 0.000 1.090 27 V CB -0.560 31.442 31.823 0.298 0.000 0.710 27 V HN 0.577 nan 8.190 nan 0.000 0.467 28 L N -0.303 120.683 121.223 -0.394 0.000 2.046 28 L HA -0.188 4.153 4.340 0.002 0.000 0.208 28 L C 2.446 179.143 176.870 -0.289 0.000 1.077 28 L CA 2.342 56.843 54.840 -0.565 0.000 0.747 28 L CB -0.748 40.776 42.059 -0.891 0.000 0.896 28 L HN 0.343 nan 8.230 nan 0.000 0.432 29 Y N 0.246 120.435 120.300 -0.184 0.000 2.256 29 Y HA -0.229 4.322 4.550 0.001 0.000 0.288 29 Y C 2.738 178.529 175.900 -0.182 0.000 1.155 29 Y CA 1.160 59.168 58.100 -0.152 0.000 1.203 29 Y CB 0.059 38.429 38.460 -0.151 0.000 0.980 29 Y HN 0.251 nan 8.280 nan 0.000 0.530 30 E N -0.896 119.220 120.200 -0.140 0.000 2.046 30 E HA -0.207 4.144 4.350 0.002 0.000 0.190 30 E C 2.099 178.562 176.600 -0.227 0.000 0.982 30 E CA 0.919 57.045 56.400 -0.458 0.000 0.800 30 E CB -0.592 28.416 29.700 -1.155 0.000 0.756 30 E HN 0.511 nan 8.360 nan 0.000 0.449 31 H N 1.701 120.734 119.070 -0.061 0.000 2.289 31 H HA -0.146 4.411 4.556 0.002 0.000 0.294 31 H C 2.227 177.633 175.328 0.130 0.000 1.095 31 H CA 1.743 57.919 56.048 0.213 0.000 1.256 31 H CB -0.451 29.570 29.762 0.432 0.000 1.359 31 H HN 0.078 nan 8.280 nan 0.000 0.487 32 L N -0.285 121.104 121.223 0.275 0.000 2.046 32 L HA -0.139 4.202 4.340 0.002 0.000 0.208 32 L C 2.837 179.777 176.870 0.116 0.000 1.077 32 L CA 1.283 56.219 54.840 0.160 0.000 0.747 32 L CB -0.639 41.437 42.059 0.029 0.000 0.896 32 L HN 0.140 nan 8.230 nan 0.000 0.432 33 S N -0.104 115.626 115.700 0.050 0.000 2.402 33 S HA -0.112 4.359 4.470 0.002 0.000 0.233 33 S C 0.977 175.580 174.600 0.006 0.000 1.030 33 S CA 0.915 59.112 58.200 -0.005 0.000 1.003 33 S CB -0.614 62.534 63.200 -0.087 0.000 0.813 33 S HN 0.361 nan 8.310 nan 0.000 0.477 34 V N 2.159 122.106 119.914 0.056 0.000 2.572 34 V HA 0.214 4.335 4.120 0.002 0.000 0.291 34 V C -0.746 175.376 176.094 0.047 0.000 1.039 34 V CA -1.387 60.953 62.300 0.066 0.000 1.055 34 V CB 0.748 32.665 31.823 0.157 0.000 0.969 34 V HN 0.089 nan 8.190 nan 0.000 0.482 35 P HA 0.052 nan 4.420 nan 0.000 0.211 35 P C 0.264 177.601 177.300 0.063 0.000 1.191 35 P CA 0.835 63.851 63.100 -0.140 0.000 0.909 35 P CB 0.130 31.498 31.700 -0.552 0.000 0.770 36 Y N 0.017 120.356 120.300 0.066 0.000 2.376 36 Y HA 0.442 4.992 4.550 0.001 0.000 0.325 36 Y C 1.185 177.123 175.900 0.064 0.000 1.199 36 Y CA -1.319 56.815 58.100 0.057 0.000 1.206 36 Y CB 1.265 39.751 38.460 0.043 0.000 1.229 36 Y HN -0.258 nan 8.280 nan 0.000 0.480 37 R N 2.380 123.016 120.500 0.226 0.000 2.409 37 R HA 0.269 4.610 4.340 0.002 0.000 0.313 37 R C -0.160 176.188 176.300 0.080 0.000 0.953 37 R CA -0.911 55.267 56.100 0.130 0.000 0.849 37 R CB 1.583 31.944 30.300 0.100 0.000 1.171 37 R HN 0.785 nan 8.270 nan 0.000 0.458 38 R N 0.600 121.137 120.500 0.062 0.000 2.535 38 R HA 0.059 4.400 4.340 0.002 0.000 0.233 38 R C -0.387 175.911 176.300 -0.003 0.000 1.202 38 R CA 0.024 56.139 56.100 0.025 0.000 1.205 38 R CB -0.385 29.928 30.300 0.021 0.000 1.153 38 R HN 0.709 nan 8.270 nan 0.000 0.512 39 S N -1.110 114.589 115.700 -0.002 0.000 2.735 39 S HA 0.113 4.584 4.470 0.002 0.000 0.279 39 S C -1.690 172.895 174.600 -0.026 0.000 0.989 39 S CA -1.150 57.033 58.200 -0.028 0.000 0.883 39 S CB 0.814 63.976 63.200 -0.063 0.000 1.117 39 S HN 0.126 nan 8.310 nan 0.000 0.458 40 E N 0.668 120.849 120.200 -0.032 0.000 2.146 40 E HA 0.707 5.058 4.350 0.002 0.000 0.282 40 E C -0.848 175.717 176.600 -0.058 0.000 0.989 40 E CA -0.226 56.164 56.400 -0.016 0.000 0.799 40 E CB 0.892 30.595 29.700 0.005 0.000 1.088 40 E HN 0.555 nan 8.360 nan 0.000 0.397 41 I N 1.778 122.310 120.570 -0.063 0.000 2.603 41 I HA 0.358 4.529 4.170 0.002 0.000 0.300 41 I C -0.418 175.721 176.117 0.037 0.000 1.017 41 I CA -0.797 60.418 61.300 -0.141 0.000 1.098 41 I CB 1.869 39.616 38.000 -0.421 0.000 1.279 41 I HN 0.251 nan 8.210 nan 0.000 0.437 42 D N 3.439 123.850 120.400 0.020 0.000 2.425 42 D HA 0.424 5.065 4.640 0.002 0.000 0.240 42 D C -1.499 174.925 176.300 0.207 0.000 1.080 42 D CA -0.194 53.892 54.000 0.144 0.000 0.836 42 D CB 0.854 41.706 40.800 0.087 0.000 1.125 42 D HN 0.140 nan 8.370 nan 0.000 0.525 43 F N 3.370 123.464 119.950 0.240 0.000 2.420 43 F HA 0.519 5.047 4.527 0.002 0.000 0.342 43 F C -0.042 175.911 175.800 0.255 0.000 1.113 43 F CA -0.517 57.641 58.000 0.263 0.000 1.059 43 F CB 0.891 40.087 39.000 0.327 0.000 1.128 43 F HN 0.206 nan 8.300 nan 0.000 0.475 44 K N 5.308 126.149 120.400 0.734 0.000 2.532 44 K HA 0.506 4.827 4.320 0.002 0.000 0.265 44 K C -1.736 175.110 176.600 0.410 0.000 0.948 44 K CA -0.967 55.586 56.287 0.443 0.000 0.842 44 K CB 3.130 35.777 32.500 0.244 0.000 1.392 44 K HN 0.528 nan 8.250 nan 0.000 0.436 45 L N 1.245 122.503 121.223 0.057 0.000 2.331 45 L HA 0.494 4.836 4.340 0.002 0.000 0.275 45 L C -1.155 175.705 176.870 -0.017 0.000 1.022 45 L CA -0.470 54.324 54.840 -0.078 0.000 0.812 45 L CB 1.775 43.495 42.059 -0.565 0.000 1.257 45 L HN 0.715 nan 8.230 nan 0.000 0.435 46 E N 1.399 121.622 120.200 0.038 0.000 2.311 46 E HA 0.469 4.820 4.350 0.002 0.000 0.281 46 E C 0.249 176.881 176.600 0.052 0.000 0.905 46 E CA 0.444 56.869 56.400 0.041 0.000 0.778 46 E CB 1.749 31.491 29.700 0.069 0.000 1.240 46 E HN 0.765 nan 8.360 nan 0.000 0.410 47 G N 4.655 113.471 108.800 0.027 0.000 2.684 47 G HA2 -0.411 3.550 3.960 0.002 0.000 0.358 47 G HA3 -0.411 3.550 3.960 0.002 0.000 0.358 47 G C 0.015 174.950 174.900 0.059 0.000 1.164 47 G CA 1.397 46.517 45.100 0.034 0.000 0.935 47 G HN 0.566 nan 8.290 nan 0.000 0.574 48 K N 0.233 120.695 120.400 0.103 0.000 3.082 48 K HA 0.645 4.966 4.320 0.002 0.000 0.203 48 K C -0.235 176.556 176.600 0.318 0.000 1.177 48 K CA -0.299 56.097 56.287 0.182 0.000 1.041 48 K CB 0.939 33.535 32.500 0.159 0.000 1.312 48 K HN 0.521 nan 8.250 nan 0.000 0.526 49 K N 1.881 122.465 120.400 0.307 0.000 2.582 49 K HA 0.267 4.588 4.320 0.002 0.000 0.259 49 K C -1.485 175.299 176.600 0.308 0.000 0.973 49 K CA -0.482 55.979 56.287 0.291 0.000 0.880 49 K CB 1.371 33.947 32.500 0.127 0.000 1.310 49 K HN 0.266 nan 8.250 nan 0.000 0.443 50 I N 4.645 125.475 120.570 0.433 0.000 2.499 50 I HA 0.360 4.531 4.170 0.002 0.000 0.296 50 I C -0.012 176.289 176.117 0.307 0.000 0.992 50 I CA -1.022 60.541 61.300 0.439 0.000 1.297 50 I CB 1.053 39.426 38.000 0.620 0.000 1.410 50 I HN 0.390 nan 8.210 nan 0.000 0.507 51 I N 6.159 126.917 120.570 0.312 0.000 2.465 51 I HA 0.404 4.575 4.170 0.002 0.000 0.291 51 I C -0.493 175.710 176.117 0.145 0.000 1.014 51 I CA -0.729 60.682 61.300 0.186 0.000 1.093 51 I CB 1.596 39.683 38.000 0.145 0.000 1.267 51 I HN 0.254 nan 8.210 nan 0.000 0.431 52 L N 5.176 126.408 121.223 0.014 0.000 2.329 52 L HA 0.519 4.860 4.340 0.002 0.000 0.279 52 L C -0.591 176.220 176.870 -0.099 0.000 1.014 52 L CA -0.192 54.574 54.840 -0.124 0.000 0.814 52 L CB 1.714 43.637 42.059 -0.227 0.000 1.257 52 L HN 0.490 nan 8.230 nan 0.000 0.424 53 D N 4.288 124.617 120.400 -0.119 0.000 2.363 53 D HA 0.375 5.016 4.640 0.002 0.000 0.258 53 D C -0.363 175.870 176.300 -0.111 0.000 1.259 53 D CA -0.127 53.826 54.000 -0.079 0.000 0.921 53 D CB 1.573 42.362 40.800 -0.018 0.000 1.201 53 D HN 0.151 nan 8.370 nan 0.000 0.524 54 I N 0.522 121.009 120.570 -0.138 0.000 2.488 54 I HA 0.312 4.483 4.170 0.002 0.000 0.299 54 I C 0.552 176.613 176.117 -0.094 0.000 0.984 54 I CA -0.392 60.818 61.300 -0.150 0.000 1.250 54 I CB 1.459 39.338 38.000 -0.202 0.000 1.389 54 I HN -0.181 nan 8.210 nan 0.000 0.488 55 K N 4.341 124.694 120.400 -0.079 0.000 2.604 55 K HA 0.783 5.104 4.320 0.002 0.000 0.247 55 K C -1.229 175.341 176.600 -0.051 0.000 0.956 55 K CA -0.480 55.775 56.287 -0.053 0.000 0.896 55 K CB 2.049 34.529 32.500 -0.034 0.000 1.131 55 K HN 0.794 nan 8.250 nan 0.000 0.440 56 A N 1.757 124.547 122.820 -0.050 0.000 2.346 56 A HA 0.543 4.864 4.320 0.002 0.000 0.313 56 A C 0.856 178.421 177.584 -0.032 0.000 1.140 56 A CA -0.454 51.557 52.037 -0.043 0.000 0.826 56 A CB 1.051 20.020 19.000 -0.052 0.000 1.332 56 A HN 0.589 nan 8.150 nan 0.000 0.457 57 T N 0.487 115.025 114.554 -0.027 0.000 2.735 57 T HA 0.010 4.361 4.350 0.002 0.000 0.256 57 T C 0.724 175.411 174.700 -0.022 0.000 1.042 57 T CA 1.447 63.534 62.100 -0.022 0.000 1.147 57 T CB -0.305 68.552 68.868 -0.019 0.000 0.865 57 T HN 0.880 nan 8.240 nan 0.000 0.421 58 D N 0.572 120.959 120.400 -0.023 0.000 2.627 58 D HA 0.246 4.887 4.640 0.002 0.000 0.259 58 D C 0.937 177.221 176.300 -0.027 0.000 1.164 58 D CA -0.180 53.807 54.000 -0.022 0.000 1.087 58 D CB 1.217 42.005 40.800 -0.019 0.000 1.217 58 D HN 0.264 nan 8.370 nan 0.000 0.630 59 S N -1.032 114.652 115.700 -0.026 0.000 2.486 59 S HA -0.043 4.428 4.470 0.002 0.000 0.220 59 S C 1.922 176.504 174.600 -0.030 0.000 1.011 59 S CA 0.422 58.604 58.200 -0.029 0.000 0.921 59 S CB -0.003 63.182 63.200 -0.026 0.000 0.785 59 S HN 0.425 nan 8.310 nan 0.000 0.517 60 S N 1.757 117.442 115.700 -0.025 0.000 2.387 60 S HA 0.163 4.634 4.470 0.002 0.000 0.226 60 S C 2.095 176.679 174.600 -0.026 0.000 1.026 60 S CA 0.927 59.113 58.200 -0.023 0.000 0.972 60 S CB -0.661 62.529 63.200 -0.017 0.000 0.814 60 S HN 0.681 nan 8.310 nan 0.000 0.477 61 A N 1.770 124.574 122.820 -0.026 0.000 1.835 61 A HA -0.056 4.265 4.320 0.002 0.000 0.215 61 A C 2.125 179.683 177.584 -0.043 0.000 1.199 61 A CA 1.777 53.797 52.037 -0.028 0.000 0.615 61 A CB -1.215 17.770 19.000 -0.026 0.000 0.838 61 A HN 0.563 nan 8.150 nan 0.000 0.444 62 L N 0.050 121.242 121.223 -0.052 0.000 2.081 62 L HA -0.212 4.129 4.340 0.002 0.000 0.212 62 L C 2.455 179.276 176.870 -0.081 0.000 1.080 62 L CA 2.713 57.509 54.840 -0.075 0.000 0.754 62 L CB -0.573 41.443 42.059 -0.072 0.000 0.893 62 L HN 0.503 nan 8.230 nan 0.000 0.433 63 R N -0.586 119.877 120.500 -0.063 0.000 2.073 63 R HA -0.135 4.206 4.340 0.002 0.000 0.234 63 R C 2.223 178.483 176.300 -0.067 0.000 1.134 63 R CA 1.575 57.638 56.100 -0.062 0.000 0.952 63 R CB -0.941 29.332 30.300 -0.045 0.000 0.850 63 R HN 0.544 nan 8.270 nan 0.000 0.433 64 G N -0.731 108.036 108.800 -0.054 0.000 2.432 64 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 64 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 64 G C 1.263 176.119 174.900 -0.072 0.000 1.135 64 G CA 1.249 46.318 45.100 -0.051 0.000 0.767 64 G HN 0.388 nan 8.290 nan 0.000 0.550 65 T N 0.816 115.320 114.554 -0.084 0.000 2.777 65 T HA -0.085 4.266 4.350 0.002 0.000 0.266 65 T C 2.545 177.150 174.700 -0.159 0.000 1.040 65 T CA 1.096 63.130 62.100 -0.110 0.000 1.141 65 T CB -0.254 68.526 68.868 -0.147 0.000 0.868 65 T HN 0.067 nan 8.240 nan 0.000 0.444 66 V N 2.717 122.532 119.914 -0.166 0.000 2.255 66 V HA -0.220 3.901 4.120 0.002 0.000 0.247 66 V C 2.524 178.532 176.094 -0.144 0.000 1.051 66 V CA 1.624 63.823 62.300 -0.169 0.000 1.018 66 V CB -0.674 31.070 31.823 -0.130 0.000 0.641 66 V HN 0.446 nan 8.190 nan 0.000 0.445 67 N N 0.300 118.925 118.700 -0.124 0.000 2.094 67 N HA -0.153 4.588 4.740 0.002 0.000 0.191 67 N C 2.014 177.403 175.510 -0.202 0.000 1.023 67 N CA 1.821 54.799 53.050 -0.119 0.000 0.857 67 N CB -0.490 37.947 38.487 -0.083 0.000 1.013 67 N HN 0.482 nan 8.380 nan 0.000 0.426 68 S N 0.848 116.377 115.700 -0.284 0.000 2.462 68 S HA -0.168 4.303 4.470 0.002 0.000 0.219 68 S C 1.862 175.826 174.600 -1.061 0.000 1.048 68 S CA 1.234 59.051 58.200 -0.639 0.000 1.119 68 S CB -0.904 61.907 63.200 -0.648 0.000 1.100 68 S HN 0.314 nan 8.310 nan 0.000 0.411 69 Y N 1.710 121.327 120.300 -1.139 0.000 2.096 69 Y HA -0.155 4.396 4.550 0.001 0.000 0.278 69 Y C 2.300 178.007 175.900 -0.322 0.000 1.192 69 Y CA 0.936 58.575 58.100 -0.769 0.000 1.143 69 Y CB -0.826 37.337 38.460 -0.495 0.000 0.963 69 Y HN 0.168 nan 8.280 nan 0.000 0.505 70 L N -0.551 120.618 121.223 -0.090 0.000 2.353 70 L HA -0.214 4.127 4.340 0.002 0.000 0.220 70 L C 2.569 179.439 176.870 -0.001 0.000 1.133 70 L CA 1.106 55.934 54.840 -0.019 0.000 0.798 70 L CB -0.326 41.708 42.059 -0.041 0.000 0.922 70 L HN 0.234 nan 8.230 nan 0.000 0.445 71 R N -0.824 119.634 120.500 -0.070 0.000 2.090 71 R HA -0.113 4.228 4.340 0.002 0.000 0.219 71 R C 2.158 178.568 176.300 0.183 0.000 1.100 71 R CA 0.786 56.901 56.100 0.024 0.000 0.991 71 R CB -0.055 30.237 30.300 -0.014 0.000 0.893 71 R HN 0.248 nan 8.270 nan 0.000 0.443 72 W N 0.997 122.316 121.300 0.031 0.000 2.338 72 W HA -0.111 4.550 4.660 0.002 0.000 0.304 72 W C 1.848 178.411 176.519 0.073 0.000 1.212 72 W CA 0.574 57.934 57.345 0.025 0.000 1.264 72 W CB -0.773 28.670 29.460 -0.029 0.000 1.142 72 W HN 0.120 nan 8.180 nan 0.000 0.512 73 I N -0.013 120.755 120.570 0.329 0.000 2.439 73 I HA -0.218 3.953 4.170 0.002 0.000 0.251 73 I C 2.501 178.758 176.117 0.233 0.000 1.139 73 I CA 1.132 62.609 61.300 0.294 0.000 1.438 73 I CB -0.607 37.583 38.000 0.318 0.000 1.085 73 I HN -0.096 nan 8.210 nan 0.000 0.427 74 K N 1.563 122.072 120.400 0.181 0.000 2.097 74 K HA -0.139 4.182 4.320 0.002 0.000 0.205 74 K C 2.209 178.888 176.600 0.132 0.000 1.050 74 K CA 1.270 57.641 56.287 0.140 0.000 0.938 74 K CB 0.008 32.568 32.500 0.099 0.000 0.718 74 K HN 0.270 nan 8.250 nan 0.000 0.442 75 A N 1.473 124.379 122.820 0.144 0.000 1.841 75 A HA -0.178 4.143 4.320 0.002 0.000 0.216 75 A C 2.352 179.997 177.584 0.103 0.000 1.199 75 A CA 2.230 54.337 52.037 0.117 0.000 0.621 75 A CB -1.104 17.973 19.000 0.129 0.000 0.835 75 A HN 0.437 nan 8.150 nan 0.000 0.445 76 A N 0.063 122.955 122.820 0.121 0.000 1.863 76 A HA -0.215 4.106 4.320 0.002 0.000 0.218 76 A C 2.058 179.697 177.584 0.093 0.000 1.233 76 A CA 2.032 54.125 52.037 0.094 0.000 0.655 76 A CB -0.874 18.191 19.000 0.108 0.000 0.839 76 A HN 0.450 nan 8.150 nan 0.000 0.454 77 I N 0.424 121.079 120.570 0.141 0.000 2.091 77 I HA -0.306 3.865 4.170 0.002 0.000 0.240 77 I C 2.039 178.219 176.117 0.105 0.000 1.046 77 I CA 2.373 63.767 61.300 0.155 0.000 1.306 77 I CB -1.578 36.550 38.000 0.213 0.000 1.018 77 I HN 0.374 nan 8.210 nan 0.000 0.404 78 D N 0.184 120.640 120.400 0.093 0.000 2.144 78 D HA -0.106 4.535 4.640 0.002 0.000 0.199 78 D C 2.377 178.708 176.300 0.052 0.000 0.984 78 D CA 0.824 54.865 54.000 0.069 0.000 0.834 78 D CB -0.245 40.593 40.800 0.063 0.000 0.955 78 D HN 0.161 nan 8.370 nan 0.000 0.465 79 V N 1.387 121.330 119.914 0.048 0.000 2.220 79 V HA -0.258 3.863 4.120 0.002 0.000 0.246 79 V C 2.583 178.695 176.094 0.029 0.000 1.049 79 V CA 1.327 63.646 62.300 0.032 0.000 1.003 79 V CB -0.512 31.326 31.823 0.025 0.000 0.634 79 V HN 0.178 nan 8.190 nan 0.000 0.444 80 I N -0.849 119.739 120.570 0.031 0.000 2.113 80 I HA -0.213 3.958 4.170 0.002 0.000 0.242 80 I C 1.753 177.889 176.117 0.032 0.000 1.064 80 I CA 1.333 62.648 61.300 0.026 0.000 1.320 80 I CB -0.269 37.745 38.000 0.024 0.000 1.028 80 I HN 0.374 nan 8.210 nan 0.000 0.406 81 E N 0.000 120.227 120.200 0.045 0.000 2.725 81 E HA 0.000 4.351 4.350 0.002 0.000 0.291 81 E CA 0.000 56.426 56.400 0.043 0.000 0.976 81 E CB 0.000 29.734 29.700 0.056 0.000 0.812 81 E HN 0.000 nan 8.360 nan 0.000 0.440