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 1jqq_1_D DATA FIRST_RESID 6 DATA SEQUENCE SEPIDPSKLE FARALYDFVP ENPEMEVALK KGDLMAILSK KDPLGRDSDW DATA SEQUENCE WKVRTKNGNI GYIPYNYIEI IKR 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 6 S HA 0.000 nan 4.470 nan 0.000 0.000 6 S C 0.000 174.591 174.600 -0.014 0.000 0.000 6 S CA 0.000 58.194 58.200 -0.010 0.000 0.000 6 S CB 0.000 63.191 63.200 -0.014 0.000 0.000 7 E N 3.120 123.310 120.200 -0.018 0.000 2.452 7 E HA 0.193 4.543 4.350 0.001 0.000 0.261 7 E C -2.829 173.754 176.600 -0.029 0.000 0.987 7 E CA -0.934 55.454 56.400 -0.020 0.000 0.926 7 E CB -1.149 28.538 29.700 -0.021 0.000 0.934 7 E HN 0.117 nan 8.360 nan 0.000 0.452 8 P HA 0.096 nan 4.420 nan 0.000 0.262 8 P C -0.382 176.895 177.300 -0.038 0.000 1.199 8 P CA 0.267 63.351 63.100 -0.027 0.000 0.763 8 P CB 0.226 31.915 31.700 -0.019 0.000 0.790 9 I N 2.408 122.949 120.570 -0.048 0.000 2.472 9 I HA 0.124 4.295 4.170 0.001 0.000 0.290 9 I C 0.904 176.987 176.117 -0.058 0.000 1.016 9 I CA -0.535 60.725 61.300 -0.066 0.000 1.348 9 I CB 0.634 38.580 38.000 -0.091 0.000 1.417 9 I HN 0.297 nan 8.210 nan 0.000 0.521 10 D N 8.348 128.710 120.400 -0.063 0.000 2.390 10 D HA 0.076 4.717 4.640 0.001 0.000 0.249 10 D C -1.486 174.780 176.300 -0.056 0.000 1.144 10 D CA -2.046 51.923 54.000 -0.053 0.000 0.880 10 D CB 1.088 41.854 40.800 -0.055 0.000 1.182 10 D HN 0.243 nan 8.370 nan 0.000 0.451 11 P HA -0.085 nan 4.420 nan 0.000 0.236 11 P C 0.494 177.773 177.300 -0.034 0.000 1.172 11 P CA 0.553 63.634 63.100 -0.032 0.000 0.759 11 P CB 0.398 32.088 31.700 -0.016 0.000 0.843 12 S N 0.761 116.434 115.700 -0.044 0.000 2.427 12 S HA 0.004 4.475 4.470 0.001 0.000 0.224 12 S C 1.548 176.109 174.600 -0.064 0.000 1.047 12 S CA 0.517 58.691 58.200 -0.044 0.000 0.953 12 S CB -0.236 62.939 63.200 -0.041 0.000 0.824 12 S HN 0.414 nan 8.310 nan 0.000 0.502 13 K N 1.599 121.948 120.400 -0.085 0.000 2.469 13 K HA 0.269 4.590 4.320 0.001 0.000 0.201 13 K C 0.084 176.592 176.600 -0.153 0.000 1.028 13 K CA -0.110 56.106 56.287 -0.118 0.000 1.170 13 K CB 0.003 32.426 32.500 -0.128 0.000 0.874 13 K HN 0.213 nan 8.250 nan 0.000 0.507 14 L N 2.973 124.108 121.223 -0.146 0.000 2.295 14 L HA 0.250 4.590 4.340 0.001 0.000 0.288 14 L C -0.999 175.705 176.870 -0.276 0.000 1.079 14 L CA 0.411 55.118 54.840 -0.222 0.000 0.830 14 L CB 0.318 42.264 42.059 -0.190 0.000 1.200 14 L HN 0.292 nan 8.230 nan 0.000 0.438 15 E N 4.721 124.715 120.200 -0.342 0.000 2.256 15 E HA 0.443 4.793 4.350 0.001 0.000 0.267 15 E C -1.509 174.830 176.600 -0.436 0.000 0.892 15 E CA -0.638 55.594 56.400 -0.280 0.000 0.775 15 E CB 2.088 31.709 29.700 -0.132 0.000 1.207 15 E HN 0.388 nan 8.360 nan 0.000 0.420 16 F N 1.107 121.065 119.950 0.015 0.000 2.422 16 F HA 0.608 5.136 4.527 0.001 0.000 0.333 16 F C 0.333 176.161 175.800 0.047 0.000 1.095 16 F CA -0.634 57.381 58.000 0.026 0.000 1.038 16 F CB 1.678 40.688 39.000 0.018 0.000 1.156 16 F HN 0.440 nan 8.300 nan 0.000 0.483 17 A N 3.484 126.435 122.820 0.219 0.000 2.384 17 A HA 0.905 5.226 4.320 0.001 0.000 0.312 17 A C -0.934 176.733 177.584 0.139 0.000 1.113 17 A CA -0.974 51.164 52.037 0.169 0.000 0.779 17 A CB 1.518 20.620 19.000 0.171 0.000 1.307 17 A HN 0.844 nan 8.150 nan 0.000 0.436 18 R N 0.935 121.495 120.500 0.100 0.000 2.599 18 R HA 0.762 5.102 4.340 0.001 0.000 0.295 18 R C -0.417 175.911 176.300 0.046 0.000 0.963 18 R CA -0.340 55.798 56.100 0.064 0.000 0.883 18 R CB 1.795 32.118 30.300 0.038 0.000 1.171 18 R HN 0.811 nan 8.270 nan 0.000 0.450 19 A N 4.005 126.851 122.820 0.043 0.000 2.409 19 A HA 0.286 4.606 4.320 0.001 0.000 0.262 19 A C 0.850 178.417 177.584 -0.027 0.000 1.113 19 A CA -0.775 51.290 52.037 0.047 0.000 0.790 19 A CB 0.250 19.302 19.000 0.087 0.000 1.046 19 A HN 0.905 nan 8.150 nan 0.000 0.496 20 L N 1.365 122.535 121.223 -0.089 0.000 2.202 20 L HA 0.110 4.450 4.340 0.001 0.000 0.205 20 L C -0.162 176.325 176.870 -0.638 0.000 1.083 20 L CA 0.753 55.350 54.840 -0.404 0.000 0.790 20 L CB -0.371 41.366 42.059 -0.536 0.000 0.942 20 L HN 0.745 nan 8.230 nan 0.000 0.452 21 Y N -1.716 118.601 120.300 0.028 0.000 2.605 21 Y HA 0.383 4.934 4.550 0.001 0.000 0.343 21 Y C -0.403 175.612 175.900 0.191 0.000 1.036 21 Y CA -1.868 56.269 58.100 0.061 0.000 1.065 21 Y CB 0.586 39.022 38.460 -0.040 0.000 1.288 21 Y HN -0.220 nan 8.280 nan 0.000 0.481 22 D N 0.996 121.596 120.400 0.333 0.000 2.372 22 D HA 0.189 4.829 4.640 0.001 0.000 0.243 22 D C -1.303 175.237 176.300 0.400 0.000 1.121 22 D CA 0.410 54.577 54.000 0.278 0.000 0.898 22 D CB 0.595 41.497 40.800 0.169 0.000 1.202 22 D HN 0.366 nan 8.370 nan 0.000 0.428 23 F N 1.952 121.973 119.950 0.118 0.000 2.539 23 F HA 0.341 4.868 4.527 0.001 0.000 0.328 23 F C -1.195 174.599 175.800 -0.011 0.000 1.148 23 F CA -0.829 57.158 58.000 -0.022 0.000 0.940 23 F CB 1.166 40.029 39.000 -0.229 0.000 1.194 23 F HN 0.020 nan 8.300 nan 0.000 0.438 24 V N 7.427 126.994 119.914 -0.577 0.000 2.333 24 V HA 0.375 4.496 4.120 0.001 0.000 0.274 24 V C -2.112 173.550 176.094 -0.719 0.000 1.028 24 V CA -1.857 60.184 62.300 -0.432 0.000 0.851 24 V CB 0.680 32.367 31.823 -0.226 0.000 1.000 24 V HN 0.628 nan 8.190 nan 0.000 0.456 25 P HA 0.295 nan 4.420 nan 0.000 0.266 25 P C 0.783 177.960 177.300 -0.204 0.000 1.195 25 P CA 0.488 63.403 63.100 -0.307 0.000 0.768 25 P CB 0.752 32.446 31.700 -0.009 0.000 0.838 26 E N 1.704 121.829 120.200 -0.125 0.000 2.290 26 E HA 0.023 4.374 4.350 0.001 0.000 0.197 26 E C 0.500 177.078 176.600 -0.037 0.000 0.948 26 E CA 0.612 56.968 56.400 -0.074 0.000 0.895 26 E CB -0.516 29.159 29.700 -0.042 0.000 0.865 26 E HN 0.640 nan 8.360 nan 0.000 0.486 27 N N 0.894 119.585 118.700 -0.016 0.000 2.886 27 N HA 0.207 4.947 4.740 0.001 0.000 0.285 27 N C -2.422 173.094 175.510 0.009 0.000 1.706 27 N CA -1.464 51.575 53.050 -0.019 0.000 0.904 27 N CB 1.791 40.245 38.487 -0.054 0.000 1.224 27 N HN 0.012 nan 8.380 nan 0.000 0.488 28 P HA -0.209 nan 4.420 nan 0.000 0.229 28 P C 1.353 178.678 177.300 0.042 0.000 1.147 28 P CA 1.245 64.369 63.100 0.041 0.000 0.766 28 P CB 0.152 31.866 31.700 0.023 0.000 0.775 29 E N -1.114 119.099 120.200 0.021 0.000 2.051 29 E HA -0.109 4.241 4.350 0.001 0.000 0.192 29 E C 1.935 178.559 176.600 0.039 0.000 0.991 29 E CA 2.565 58.974 56.400 0.016 0.000 0.799 29 E CB -1.387 28.306 29.700 -0.011 0.000 0.748 29 E HN 0.354 nan 8.360 nan 0.000 0.449 30 M N 0.015 119.641 119.600 0.043 0.000 2.260 30 M HA 0.438 4.918 4.480 0.001 0.000 0.326 30 M C 0.817 177.234 176.300 0.196 0.000 0.930 30 M CA 0.369 55.732 55.300 0.105 0.000 1.051 30 M CB 0.182 32.793 32.600 0.019 0.000 1.748 30 M HN 0.285 nan 8.290 nan 0.000 0.606 31 E N 0.269 120.573 120.200 0.174 0.000 2.266 31 E HA 0.602 4.953 4.350 0.001 0.000 0.277 31 E C -1.127 175.646 176.600 0.289 0.000 1.018 31 E CA -0.431 56.161 56.400 0.319 0.000 0.840 31 E CB 2.673 32.594 29.700 0.367 0.000 1.082 31 E HN 0.300 nan 8.360 nan 0.000 0.395 32 V N 1.988 122.105 119.914 0.339 0.000 2.732 32 V HA 0.675 4.795 4.120 0.001 0.000 0.310 32 V C -0.750 175.534 176.094 0.316 0.000 1.053 32 V CA -0.496 61.950 62.300 0.244 0.000 0.957 32 V CB 1.694 33.617 31.823 0.167 0.000 1.018 32 V HN 0.790 nan 8.190 nan 0.000 0.452 33 A N 6.314 129.256 122.820 0.205 0.000 2.309 33 A HA 0.813 5.134 4.320 0.001 0.000 0.298 33 A C -0.927 176.766 177.584 0.182 0.000 1.165 33 A CA -0.410 51.739 52.037 0.187 0.000 0.821 33 A CB 0.344 19.401 19.000 0.095 0.000 1.102 33 A HN 0.801 nan 8.150 nan 0.000 0.500 34 L N 1.530 122.881 121.223 0.214 0.000 2.422 34 L HA 0.550 4.890 4.340 0.001 0.000 0.264 34 L C -0.184 176.779 176.870 0.155 0.000 0.984 34 L CA -0.591 54.351 54.840 0.169 0.000 0.819 34 L CB 2.481 44.643 42.059 0.172 0.000 1.330 34 L HN 0.796 nan 8.230 nan 0.000 0.410 35 K N 2.358 122.825 120.400 0.112 0.000 2.270 35 K HA 0.317 4.638 4.320 0.001 0.000 0.255 35 K C -0.490 176.159 176.600 0.081 0.000 0.936 35 K CA -0.847 55.497 56.287 0.095 0.000 0.809 35 K CB 1.757 34.296 32.500 0.065 0.000 1.131 35 K HN 0.449 nan 8.250 nan 0.000 0.427 36 K N 2.207 122.653 120.400 0.076 0.000 2.477 36 K HA -0.144 4.176 4.320 0.001 0.000 0.275 36 K C 0.507 177.112 176.600 0.009 0.000 1.054 36 K CA 1.801 58.105 56.287 0.029 0.000 1.135 36 K CB -0.289 32.211 32.500 -0.000 0.000 0.854 36 K HN 0.871 nan 8.250 nan 0.000 0.484 37 G N 3.153 111.951 108.800 -0.003 0.000 2.213 37 G HA2 -0.205 3.755 3.960 0.001 0.000 0.236 37 G HA3 -0.205 3.755 3.960 0.001 0.000 0.236 37 G C -0.214 174.697 174.900 0.019 0.000 0.991 37 G CA 0.077 45.176 45.100 -0.002 0.000 0.629 37 G HN 0.732 nan 8.290 nan 0.000 0.517 38 D N 0.621 121.043 120.400 0.037 0.000 2.400 38 D HA 0.376 5.017 4.640 0.001 0.000 0.238 38 D C 0.463 176.797 176.300 0.056 0.000 1.157 38 D CA 0.118 54.147 54.000 0.048 0.000 0.889 38 D CB 1.017 41.855 40.800 0.063 0.000 1.199 38 D HN 0.096 nan 8.370 nan 0.000 0.436 39 L N 2.168 123.427 121.223 0.060 0.000 2.334 39 L HA 0.537 4.877 4.340 0.001 0.000 0.275 39 L C 0.039 176.978 176.870 0.115 0.000 1.036 39 L CA -0.364 54.526 54.840 0.083 0.000 0.807 39 L CB 1.147 43.238 42.059 0.053 0.000 1.231 39 L HN 0.542 nan 8.230 nan 0.000 0.438 40 M N 2.217 121.918 119.600 0.167 0.000 2.643 40 M HA 0.706 5.186 4.480 0.001 0.000 0.276 40 M C -1.394 175.022 176.300 0.195 0.000 1.200 40 M CA -0.798 54.598 55.300 0.161 0.000 0.863 40 M CB 1.982 34.645 32.600 0.106 0.000 1.711 40 M HN 0.418 nan 8.290 nan 0.000 0.492 41 A N 1.940 124.821 122.820 0.102 0.000 2.305 41 A HA 0.837 5.157 4.320 0.001 0.000 0.322 41 A C -0.668 176.856 177.584 -0.101 0.000 1.187 41 A CA -0.745 51.230 52.037 -0.103 0.000 0.825 41 A CB 0.551 19.465 19.000 -0.143 0.000 1.164 41 A HN 0.826 nan 8.150 nan 0.000 0.498 42 I N 3.071 123.543 120.570 -0.163 0.000 2.337 42 I HA 0.062 4.232 4.170 0.001 0.000 0.291 42 I C 0.422 176.439 176.117 -0.167 0.000 1.046 42 I CA -0.342 60.890 61.300 -0.113 0.000 1.324 42 I CB 1.136 39.067 38.000 -0.115 0.000 1.409 42 I HN 0.589 nan 8.210 nan 0.000 0.494 43 L N 4.316 125.457 121.223 -0.136 0.000 2.307 43 L HA 0.171 4.511 4.340 0.001 0.000 0.211 43 L C 0.732 177.510 176.870 -0.152 0.000 1.099 43 L CA 0.988 55.746 54.840 -0.138 0.000 0.816 43 L CB -0.254 41.733 42.059 -0.120 0.000 0.952 43 L HN 0.690 nan 8.230 nan 0.000 0.455 44 S N -1.825 113.768 115.700 -0.179 0.000 2.608 44 S HA 0.239 4.710 4.470 0.001 0.000 0.285 44 S C -0.218 174.238 174.600 -0.241 0.000 1.108 44 S CA -0.661 57.427 58.200 -0.187 0.000 0.858 44 S CB 0.596 63.735 63.200 -0.102 0.000 1.077 44 S HN 0.120 nan 8.310 nan 0.000 0.450 45 K N 1.524 121.709 120.400 -0.358 0.000 2.397 45 K HA 0.245 4.566 4.320 0.001 0.000 0.202 45 K C -0.223 176.351 176.600 -0.044 0.000 1.022 45 K CA -0.234 55.727 56.287 -0.544 0.000 1.141 45 K CB 0.286 32.274 32.500 -0.852 0.000 0.857 45 K HN 0.244 nan 8.250 nan 0.000 0.514 46 K N 0.901 121.331 120.400 0.049 0.000 2.208 46 K HA 0.244 4.564 4.320 0.001 0.000 0.247 46 K C -0.094 176.679 176.600 0.289 0.000 0.953 46 K CA -0.284 56.087 56.287 0.140 0.000 0.837 46 K CB 0.942 33.480 32.500 0.065 0.000 1.131 46 K HN 0.140 nan 8.250 nan 0.000 0.431 47 D N 1.021 121.562 120.400 0.234 0.000 2.398 47 D HA 0.348 4.988 4.640 0.001 0.000 0.247 47 D C -0.814 175.556 176.300 0.117 0.000 1.227 47 D CA -0.514 53.594 54.000 0.179 0.000 0.980 47 D CB -0.667 40.177 40.800 0.073 0.000 1.106 47 D HN 0.274 nan 8.370 nan 0.000 0.493 48 P HA 0.217 nan 4.420 nan 0.000 0.217 48 P C 0.848 178.161 177.300 0.023 0.000 1.162 48 P CA 3.174 66.268 63.100 -0.010 0.000 0.901 48 P CB -0.754 30.879 31.700 -0.112 0.000 0.793 49 L N -0.287 120.938 121.223 0.003 0.000 2.270 49 L HA 0.735 5.076 4.340 0.001 0.000 0.286 49 L C 1.083 177.969 176.870 0.027 0.000 1.059 49 L CA -0.602 54.245 54.840 0.011 0.000 0.839 49 L CB -0.452 41.605 42.059 -0.003 0.000 1.221 49 L HN 0.476 nan 8.230 nan 0.000 0.431 50 G N 1.922 110.742 108.800 0.034 0.000 2.889 50 G HA2 0.497 4.458 3.960 0.001 0.000 0.299 50 G HA3 0.497 4.458 3.960 0.001 0.000 0.299 50 G C 0.480 175.401 174.900 0.034 0.000 0.318 50 G CA 1.106 46.227 45.100 0.035 0.000 1.186 50 G HN 2.720 nan 8.290 nan 0.000 0.189 51 R N 0.438 120.966 120.500 0.047 0.000 6.002 51 R HA 0.582 4.922 4.340 0.001 0.000 0.245 51 R C -0.079 176.265 176.300 0.073 0.000 0.923 51 R CA 0.691 56.820 56.100 0.048 0.000 1.578 51 R CB -0.777 29.549 30.300 0.044 0.000 1.179 51 R HN 2.110 nan 8.270 nan 0.000 0.755 52 D N 0.838 121.276 120.400 0.062 0.000 2.554 52 D HA 0.577 5.217 4.640 0.001 0.000 0.251 52 D C 0.773 177.157 176.300 0.140 0.000 1.213 52 D CA 1.311 55.361 54.000 0.084 0.000 0.900 52 D CB 0.371 41.203 40.800 0.052 0.000 1.135 52 D HN 1.921 nan 8.370 nan 0.000 0.522 53 S N 0.320 116.154 115.700 0.223 0.000 2.715 53 S HA 0.617 5.087 4.470 0.001 0.000 0.307 53 S C 0.606 175.454 174.600 0.413 0.000 1.119 53 S CA -0.613 57.763 58.200 0.294 0.000 0.937 53 S CB 1.355 64.742 63.200 0.311 0.000 1.150 53 S HN 0.404 nan 8.310 nan 0.000 0.521 54 D N -0.189 120.452 120.400 0.402 0.000 2.328 54 D HA 0.117 4.757 4.640 0.001 0.000 0.221 54 D C -1.180 175.232 176.300 0.188 0.000 1.072 54 D CA 0.394 54.631 54.000 0.395 0.000 0.850 54 D CB 0.143 41.151 40.800 0.346 0.000 0.922 54 D HN 0.565 nan 8.370 nan 0.000 0.516 55 W N 0.808 122.270 121.300 0.269 0.000 2.361 55 W HA 0.265 4.925 4.660 0.001 0.000 0.314 55 W C -0.406 176.455 176.519 0.570 0.000 1.041 55 W CA -0.942 56.563 57.345 0.267 0.000 1.241 55 W CB 0.807 30.414 29.460 0.245 0.000 1.279 55 W HN -0.199 nan 8.180 nan 0.000 0.436 56 W N 3.330 124.805 121.300 0.293 0.000 2.449 56 W HA 0.426 5.086 4.660 0.000 0.000 0.331 56 W C 0.118 176.572 176.519 -0.108 0.000 1.119 56 W CA -2.183 55.228 57.345 0.111 0.000 1.240 56 W CB 0.729 30.211 29.460 0.036 0.000 1.251 56 W HN 0.072 nan 8.180 nan 0.000 0.576 57 K N 2.294 122.603 120.400 -0.151 0.000 2.227 57 K HA 0.487 4.808 4.320 0.001 0.000 0.280 57 K C -0.427 176.068 176.600 -0.176 0.000 1.041 57 K CA -0.256 55.722 56.287 -0.515 0.000 0.905 57 K CB 0.910 33.008 32.500 -0.669 0.000 1.068 57 K HN 0.392 nan 8.250 nan 0.000 0.470 58 V N 0.777 120.620 119.914 -0.118 0.000 3.156 58 V HA 0.671 4.791 4.120 0.001 0.000 0.311 58 V C -1.238 174.841 176.094 -0.024 0.000 1.208 58 V CA -1.196 61.083 62.300 -0.036 0.000 1.063 58 V CB 1.909 33.749 31.823 0.029 0.000 1.098 58 V HN 0.855 nan 8.190 nan 0.000 0.452 59 R N 0.677 121.178 120.500 0.003 0.000 2.476 59 R HA 0.566 4.906 4.340 0.001 0.000 0.305 59 R C -0.427 175.905 176.300 0.053 0.000 0.965 59 R CA -0.269 55.844 56.100 0.021 0.000 0.867 59 R CB 1.905 32.214 30.300 0.014 0.000 1.176 59 R HN 1.022 nan 8.270 nan 0.000 0.447 60 T N 2.795 117.383 114.554 0.056 0.000 2.766 60 T HA 0.025 4.375 4.350 0.001 0.000 0.295 60 T C 1.336 176.077 174.700 0.067 0.000 1.024 60 T CA -0.287 61.852 62.100 0.066 0.000 1.018 60 T CB 0.797 69.704 68.868 0.064 0.000 1.002 60 T HN 0.572 nan 8.240 nan 0.000 0.532 61 K N 1.124 121.564 120.400 0.066 0.000 2.283 61 K HA -0.017 4.303 4.320 0.001 0.000 0.202 61 K C 1.121 177.749 176.600 0.047 0.000 1.048 61 K CA 1.092 57.414 56.287 0.058 0.000 0.948 61 K CB 0.011 32.540 32.500 0.047 0.000 0.742 61 K HN 0.253 nan 8.250 nan 0.000 0.458 62 N N 0.651 119.378 118.700 0.045 0.000 2.322 62 N HA 0.029 4.769 4.740 0.001 0.000 0.194 62 N C 0.589 176.122 175.510 0.038 0.000 1.126 62 N CA 0.892 53.965 53.050 0.038 0.000 0.845 62 N CB 1.067 39.577 38.487 0.038 0.000 0.976 62 N HN 0.584 nan 8.380 nan 0.000 0.475 63 G N 0.957 109.782 108.800 0.042 0.000 2.179 63 G HA2 -0.243 3.717 3.960 0.001 0.000 0.260 63 G HA3 -0.243 3.717 3.960 0.001 0.000 0.260 63 G C -0.086 174.836 174.900 0.036 0.000 0.977 63 G CA -0.372 44.751 45.100 0.037 0.000 0.641 63 G HN 0.290 nan 8.290 nan 0.000 0.533 64 N N 0.476 119.201 118.700 0.042 0.000 2.458 64 N HA 0.471 5.212 4.740 0.001 0.000 0.270 64 N C 0.155 175.691 175.510 0.044 0.000 1.102 64 N CA 0.101 53.178 53.050 0.046 0.000 0.967 64 N CB 1.171 39.691 38.487 0.055 0.000 1.078 64 N HN 0.198 nan 8.380 nan 0.000 0.471 65 I N 0.938 121.531 120.570 0.038 0.000 2.577 65 I HA 0.592 4.763 4.170 0.001 0.000 0.300 65 I C 1.152 177.296 176.117 0.045 0.000 0.990 65 I CA 0.066 61.379 61.300 0.022 0.000 1.283 65 I CB 1.393 39.400 38.000 0.011 0.000 1.411 65 I HN 0.630 nan 8.210 nan 0.000 0.515 66 G N 2.655 111.467 108.800 0.019 0.000 2.328 66 G HA2 0.297 4.258 3.960 0.001 0.000 0.299 66 G HA3 0.297 4.258 3.960 0.001 0.000 0.299 66 G C -2.035 172.891 174.900 0.043 0.000 1.435 66 G CA -0.791 44.370 45.100 0.102 0.000 0.865 66 G HN 0.202 nan 8.290 nan 0.000 0.601 67 Y N -0.549 119.860 120.300 0.183 0.000 2.376 67 Y HA 0.725 5.276 4.550 0.001 0.000 0.325 67 Y C 0.794 176.928 175.900 0.390 0.000 1.199 67 Y CA -0.187 58.096 58.100 0.305 0.000 1.206 67 Y CB 1.817 40.463 38.460 0.310 0.000 1.229 67 Y HN 0.716 nan 8.280 nan 0.000 0.480 68 I N -0.257 120.538 120.570 0.374 0.000 2.827 68 I HA 0.592 4.763 4.170 0.001 0.000 0.298 68 I C -3.272 172.364 176.117 -0.801 0.000 1.235 68 I CA -3.164 57.916 61.300 -0.368 0.000 1.021 68 I CB 2.091 39.815 38.000 -0.461 0.000 1.259 68 I HN 0.188 nan 8.210 nan 0.000 0.427 69 P HA 0.105 nan 4.420 nan 0.000 0.267 69 P C 0.005 176.812 177.300 -0.822 0.000 1.205 69 P CA 0.029 62.310 63.100 -1.364 0.000 0.765 69 P CB 0.069 31.067 31.700 -1.171 0.000 0.828 70 Y N 3.807 123.556 120.300 -0.919 0.000 2.403 70 Y HA -0.225 4.326 4.550 0.001 0.000 0.291 70 Y C 1.297 176.816 175.900 -0.635 0.000 1.143 70 Y CA 1.441 58.844 58.100 -1.161 0.000 1.257 70 Y CB -1.424 35.799 38.460 -2.062 0.000 0.984 70 Y HN 0.255 nan 8.280 nan 0.000 0.550 71 N N -1.288 116.798 118.700 -1.023 0.000 2.461 71 N HA -0.137 4.603 4.740 0.001 0.000 0.188 71 N C 0.441 175.751 175.510 -0.333 0.000 1.134 71 N CA 0.602 53.261 53.050 -0.652 0.000 0.878 71 N CB -1.082 36.959 38.487 -0.744 0.000 0.972 71 N HN 0.517 nan 8.380 nan 0.000 0.456 72 Y N 0.669 120.769 120.300 -0.333 0.000 2.500 72 Y HA 0.367 4.917 4.550 0.001 0.000 0.270 72 Y C 1.075 176.953 175.900 -0.037 0.000 1.134 72 Y CA -0.470 57.572 58.100 -0.095 0.000 1.293 72 Y CB 0.237 38.574 38.460 -0.206 0.000 1.063 72 Y HN 0.148 nan 8.280 nan 0.000 0.534 73 I N -2.786 117.794 120.570 0.017 0.000 3.170 73 I HA 0.630 4.800 4.170 0.001 0.000 0.312 73 I C -0.761 175.378 176.117 0.037 0.000 1.085 73 I CA -1.193 60.126 61.300 0.032 0.000 0.999 73 I CB 2.553 40.580 38.000 0.044 0.000 1.233 73 I HN -0.211 nan 8.210 nan 0.000 0.467 74 E N 2.453 122.694 120.200 0.068 0.000 2.274 74 E HA 0.434 4.785 4.350 0.001 0.000 0.269 74 E C -1.474 175.196 176.600 0.117 0.000 0.891 74 E CA -0.724 55.725 56.400 0.082 0.000 0.784 74 E CB 2.086 31.809 29.700 0.037 0.000 1.225 74 E HN 0.673 nan 8.360 nan 0.000 0.412 75 I N 5.392 126.054 120.570 0.154 0.000 2.662 75 I HA 0.027 4.198 4.170 0.001 0.000 0.285 75 I C 0.447 176.629 176.117 0.109 0.000 1.161 75 I CA 0.208 61.597 61.300 0.148 0.000 1.415 75 I CB 0.315 38.403 38.000 0.147 0.000 1.385 75 I HN 0.518 nan 8.210 nan 0.000 0.552 76 I N 7.856 128.498 120.570 0.119 0.000 2.389 76 I HA 0.047 4.218 4.170 0.001 0.000 0.295 76 I C 0.393 176.565 176.117 0.092 0.000 1.117 76 I CA -0.032 61.327 61.300 0.099 0.000 1.317 76 I CB -0.255 37.814 38.000 0.115 0.000 1.431 76 I HN 0.408 nan 8.210 nan 0.000 0.521 77 K N 7.172 127.611 120.400 0.065 0.000 2.130 77 K HA 0.468 4.788 4.320 0.001 0.000 0.268 77 K C 0.331 176.956 176.600 0.042 0.000 0.983 77 K CA -0.660 55.660 56.287 0.054 0.000 0.893 77 K CB 1.414 33.941 32.500 0.044 0.000 1.066 77 K HN 0.488 nan 8.250 nan 0.000 0.450 78 R N 0.000 120.523 120.500 0.039 0.000 2.786 78 R HA 0.000 4.340 4.340 0.001 0.000 0.208 78 R CA 0.000 56.117 56.100 0.028 0.000 0.921 78 R CB 0.000 30.316 30.300 0.026 0.000 0.687 78 R HN 0.000 nan 8.270 nan 0.000 0.535