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 1gru_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 N N 1.818 120.511 118.700 -0.012 0.000 2.471 2 N HA 0.892 5.632 4.740 -0.000 0.000 0.288 2 N C -0.605 174.894 175.510 -0.017 0.000 1.220 2 N CA -0.400 52.642 53.050 -0.014 0.000 0.893 2 N CB 1.527 40.007 38.487 -0.012 0.000 1.256 2 N HN 1.271 nan 8.380 nan 0.000 0.534 3 I N -2.401 118.156 120.570 -0.021 0.000 2.934 3 I HA 0.599 4.769 4.170 -0.000 0.000 0.315 3 I C 0.238 176.338 176.117 -0.028 0.000 0.997 3 I CA -0.822 60.462 61.300 -0.027 0.000 1.184 3 I CB -0.006 37.974 38.000 -0.033 0.000 1.400 3 I HN 0.647 nan 8.210 nan 0.000 0.549 4 R N 3.000 123.480 120.500 -0.034 0.000 2.575 4 R HA 0.555 4.895 4.340 -0.000 0.000 0.292 4 R C -2.749 173.520 176.300 -0.052 0.000 1.246 4 R CA -1.866 54.213 56.100 -0.036 0.000 0.973 4 R CB 0.408 30.690 30.300 -0.030 0.000 1.187 4 R HN 0.714 nan 8.270 nan 0.000 0.478 5 P HA -0.013 nan 4.420 nan 0.000 0.276 5 P C -0.711 176.521 177.300 -0.114 0.000 1.264 5 P CA -0.408 62.644 63.100 -0.080 0.000 0.815 5 P CB 0.699 32.361 31.700 -0.063 0.000 1.121 6 L N 1.842 122.953 121.223 -0.187 0.000 2.529 6 L HA 0.210 4.550 4.340 -0.000 0.000 0.246 6 L C -0.850 175.638 176.870 -0.638 0.000 1.394 6 L CA -0.313 54.308 54.840 -0.364 0.000 0.906 6 L CB -1.662 40.159 42.059 -0.397 0.000 1.170 6 L HN 0.817 nan 8.230 nan 0.000 0.501 7 H N 0.790 119.850 119.070 -0.016 0.000 3.414 7 H HA -0.215 4.341 4.556 -0.000 0.000 0.259 7 H C 0.698 176.017 175.328 -0.016 0.000 0.673 7 H CA 1.092 57.132 56.048 -0.013 0.000 0.779 7 H CB -1.001 28.755 29.762 -0.010 0.000 1.352 7 H HN 0.755 nan 8.280 nan 0.000 0.285 8 D N -0.415 120.079 120.400 0.156 0.000 2.593 8 D HA -0.275 4.365 4.640 -0.000 0.000 0.176 8 D C 0.091 176.412 176.300 0.035 0.000 1.580 8 D CA 1.980 56.039 54.000 0.097 0.000 1.831 8 D CB -0.471 40.415 40.800 0.144 0.000 1.384 8 D HN 0.854 nan 8.370 nan 0.000 0.479 9 R N 0.112 120.614 120.500 0.003 0.000 2.543 9 R HA 0.522 4.862 4.340 -0.000 0.000 0.277 9 R C -0.272 176.000 176.300 -0.046 0.000 1.074 9 R CA -0.128 55.945 56.100 -0.045 0.000 1.076 9 R CB 1.096 31.342 30.300 -0.090 0.000 0.993 9 R HN 0.169 nan 8.270 nan 0.000 0.459 10 V N 4.486 124.364 119.914 -0.060 0.000 2.789 10 V HA 0.469 4.589 4.120 -0.000 0.000 0.311 10 V C 0.284 176.330 176.094 -0.079 0.000 1.073 10 V CA -0.794 61.472 62.300 -0.057 0.000 0.921 10 V CB 2.439 34.235 31.823 -0.045 0.000 1.009 10 V HN 0.554 nan 8.190 nan 0.000 0.426 11 I N 4.833 125.365 120.570 -0.063 0.000 2.312 11 I HA 0.611 4.781 4.170 -0.000 0.000 0.290 11 I C -0.123 175.960 176.117 -0.056 0.000 1.008 11 I CA -0.495 60.764 61.300 -0.067 0.000 1.226 11 I CB 1.540 39.509 38.000 -0.052 0.000 1.371 11 I HN 0.583 nan 8.210 nan 0.000 0.468 12 V N 3.555 123.424 119.914 -0.074 0.000 3.156 12 V HA 0.724 4.844 4.120 -0.000 0.000 0.311 12 V C -1.044 175.037 176.094 -0.023 0.000 1.208 12 V CA -0.962 61.314 62.300 -0.041 0.000 1.063 12 V CB 2.235 34.031 31.823 -0.046 0.000 1.098 12 V HN 0.800 nan 8.190 nan 0.000 0.452 13 K N 0.752 121.168 120.400 0.028 0.000 2.601 13 K HA 0.591 4.911 4.320 -0.000 0.000 0.249 13 K C -0.464 176.195 176.600 0.098 0.000 0.966 13 K CA -0.731 55.581 56.287 0.043 0.000 0.827 13 K CB 2.533 35.050 32.500 0.027 0.000 1.178 13 K HN 0.866 nan 8.250 nan 0.000 0.437 14 R N 2.215 122.790 120.500 0.125 0.000 2.944 14 R HA 0.101 4.441 4.340 -0.000 0.000 0.279 14 R C -0.540 175.810 176.300 0.084 0.000 1.048 14 R CA 0.503 56.699 56.100 0.160 0.000 1.196 14 R CB 0.602 30.998 30.300 0.160 0.000 1.134 14 R HN 0.781 nan 8.270 nan 0.000 0.525 15 K N 0.336 120.770 120.400 0.057 0.000 2.149 15 K HA 0.228 4.548 4.320 -0.000 0.000 0.241 15 K C -0.942 175.667 176.600 0.015 0.000 1.083 15 K CA -0.982 55.322 56.287 0.028 0.000 0.885 15 K CB 0.507 33.016 32.500 0.015 0.000 1.374 15 K HN 0.460 nan 8.250 nan 0.000 0.511 16 E N 2.043 122.247 120.200 0.006 0.000 2.491 16 E HA 0.017 4.367 4.350 -0.000 0.000 0.250 16 E C -0.410 176.188 176.600 -0.004 0.000 1.061 16 E CA 0.191 56.593 56.400 0.002 0.000 0.942 16 E CB -0.150 29.550 29.700 -0.000 0.000 0.957 16 E HN 0.205 nan 8.360 nan 0.000 0.480 17 V N 3.929 123.843 119.914 -0.000 0.000 2.572 17 V HA -0.076 4.044 4.120 -0.000 0.000 0.291 17 V C 0.937 177.028 176.094 -0.006 0.000 1.039 17 V CA 0.033 62.331 62.300 -0.004 0.000 1.055 17 V CB -0.236 31.589 31.823 0.003 0.000 0.969 17 V HN 0.753 nan 8.190 nan 0.000 0.482 18 E N 2.132 122.326 120.200 -0.011 0.000 2.106 18 E HA -0.197 4.153 4.350 -0.000 0.000 0.175 18 E C 0.208 176.804 176.600 -0.008 0.000 1.448 18 E CA 0.333 56.727 56.400 -0.010 0.000 0.672 18 E CB -0.856 28.840 29.700 -0.007 0.000 1.057 18 E HN 0.841 nan 8.360 nan 0.000 0.321 19 T N 1.965 116.513 114.554 -0.009 0.000 2.902 19 T HA 0.059 4.409 4.350 -0.000 0.000 0.301 19 T C 0.421 175.117 174.700 -0.006 0.000 1.012 19 T CA -0.261 61.835 62.100 -0.007 0.000 1.151 19 T CB 0.471 69.334 68.868 -0.007 0.000 0.946 19 T HN 0.060 nan 8.240 nan 0.000 0.542 20 K N 2.981 123.378 120.400 -0.005 0.000 2.307 20 K HA 0.224 4.544 4.320 -0.000 0.000 0.285 20 K C 0.957 177.554 176.600 -0.005 0.000 1.073 20 K CA -0.020 56.264 56.287 -0.004 0.000 0.996 20 K CB 0.025 32.523 32.500 -0.003 0.000 0.994 20 K HN 0.719 nan 8.250 nan 0.000 0.452 21 S N 0.347 116.044 115.700 -0.005 0.000 2.208 21 S HA 0.144 4.614 4.470 -0.000 0.000 0.234 21 S C 0.656 175.253 174.600 -0.006 0.000 0.907 21 S CA -0.143 58.054 58.200 -0.005 0.000 1.616 21 S CB -0.382 62.815 63.200 -0.006 0.000 1.218 21 S HN 0.439 nan 8.310 nan 0.000 0.588 22 A N 1.528 124.344 122.820 -0.007 0.000 2.433 22 A HA 0.586 4.906 4.320 -0.000 0.000 0.250 22 A C 1.742 179.322 177.584 -0.006 0.000 1.113 22 A CA 0.618 52.650 52.037 -0.008 0.000 0.794 22 A CB -1.257 17.738 19.000 -0.009 0.000 1.067 22 A HN 1.973 nan 8.150 nan 0.000 0.510 23 G N -1.417 107.379 108.800 -0.006 0.000 2.200 23 G HA2 0.078 4.038 3.960 -0.000 0.000 0.267 23 G HA3 0.078 4.038 3.960 -0.000 0.000 0.267 23 G C 1.756 176.654 174.900 -0.004 0.000 0.993 23 G CA 1.348 46.445 45.100 -0.005 0.000 0.701 23 G HN 2.927 nan 8.290 nan 0.000 0.524 24 G N -0.175 108.623 108.800 -0.005 0.000 2.779 24 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.284 24 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.284 24 G C 1.197 176.095 174.900 -0.004 0.000 1.326 24 G CA 0.804 45.901 45.100 -0.004 0.000 0.983 24 G HN 1.136 nan 8.290 nan 0.000 0.555 25 I N 2.023 122.592 120.570 -0.003 0.000 2.286 25 I HA -0.058 4.112 4.170 -0.000 0.000 0.248 25 I C 1.579 177.694 176.117 -0.003 0.000 1.115 25 I CA 0.708 62.006 61.300 -0.003 0.000 1.392 25 I CB -0.667 37.332 38.000 -0.002 0.000 1.065 25 I HN 0.223 nan 8.210 nan 0.000 0.418 26 V N 3.609 123.521 119.914 -0.003 0.000 2.583 26 V HA -0.172 3.948 4.120 -0.000 0.000 0.302 26 V C 0.419 176.511 176.094 -0.003 0.000 1.033 26 V CA 0.470 62.769 62.300 -0.003 0.000 1.194 26 V CB 0.207 32.028 31.823 -0.003 0.000 0.879 26 V HN 0.274 nan 8.190 nan 0.000 0.482 27 L N 5.984 127.205 121.223 -0.003 0.000 2.422 27 L HA 0.246 4.586 4.340 -0.000 0.000 0.256 27 L C 1.012 177.880 176.870 -0.003 0.000 1.202 27 L CA -0.169 54.670 54.840 -0.003 0.000 1.119 27 L CB 0.539 42.596 42.059 -0.002 0.000 1.383 27 L HN 0.870 nan 8.230 nan 0.000 0.411 28 T N 2.933 117.485 114.554 -0.004 0.000 2.704 28 T HA 0.085 4.435 4.350 -0.000 0.000 0.271 28 T C 0.915 175.613 174.700 -0.003 0.000 1.000 28 T CA 0.260 62.358 62.100 -0.004 0.000 1.216 28 T CB -0.176 68.688 68.868 -0.005 0.000 0.961 28 T HN 0.745 nan 8.240 nan 0.000 0.515 29 G N 3.860 112.659 108.800 -0.002 0.000 2.594 29 G HA2 0.293 4.253 3.960 -0.000 0.000 0.243 29 G HA3 0.293 4.253 3.960 -0.000 0.000 0.243 29 G C 0.137 175.036 174.900 -0.002 0.000 1.229 29 G CA -0.653 44.446 45.100 -0.001 0.000 0.843 29 G HN 0.811 nan 8.290 nan 0.000 0.578 30 S N 0.336 116.036 115.700 -0.001 0.000 2.503 30 S HA 0.326 4.796 4.470 -0.000 0.000 0.317 30 S C 1.169 175.769 174.600 0.000 0.000 1.162 30 S CA -0.073 58.127 58.200 -0.000 0.000 1.124 30 S CB -0.244 62.956 63.200 0.001 0.000 1.207 30 S HN 0.952 nan 8.310 nan 0.000 0.538 31 A N 4.448 127.268 122.820 -0.001 0.000 2.543 31 A HA 0.577 4.897 4.320 -0.000 0.000 0.258 31 A C 1.231 178.816 177.584 0.001 0.000 1.391 31 A CA 0.255 52.292 52.037 0.000 0.000 1.066 31 A CB -1.359 17.640 19.000 -0.001 0.000 0.972 31 A HN 2.015 nan 8.150 nan 0.000 0.560 32 A N -2.450 120.371 122.820 0.002 0.000 3.009 32 A HA 0.155 4.475 4.320 -0.000 0.000 0.264 32 A C 0.644 178.230 177.584 0.005 0.000 1.408 32 A CA 0.984 53.023 52.037 0.004 0.000 0.789 32 A CB -1.971 17.031 19.000 0.005 0.000 1.040 32 A HN 2.263 nan 8.150 nan 0.000 0.576 33 A N -1.151 121.670 122.820 0.003 0.000 2.347 33 A HA 0.961 5.281 4.320 -0.000 0.000 0.301 33 A C 0.101 177.687 177.584 0.003 0.000 1.163 33 A CA 0.269 52.307 52.037 0.002 0.000 0.860 33 A CB 0.985 19.982 19.000 -0.004 0.000 1.367 33 A HN 1.050 nan 8.150 nan 0.000 0.461 34 K N -1.021 119.380 120.400 0.001 0.000 2.082 34 K HA 0.720 5.040 4.320 -0.000 0.000 0.242 34 K C -0.412 176.180 176.600 -0.013 0.000 1.070 34 K CA -0.187 56.103 56.287 0.005 0.000 0.892 34 K CB 1.594 34.107 32.500 0.022 0.000 1.417 34 K HN 0.753 nan 8.250 nan 0.000 0.541 35 S N -1.342 114.351 115.700 -0.012 0.000 2.532 35 S HA 0.448 4.918 4.470 -0.000 0.000 0.301 35 S C 0.074 174.594 174.600 -0.133 0.000 1.083 35 S CA -0.062 58.106 58.200 -0.053 0.000 1.025 35 S CB 0.949 64.134 63.200 -0.025 0.000 1.056 35 S HN 0.660 nan 8.310 nan 0.000 0.494 36 T N 1.091 115.488 114.554 -0.261 0.000 3.003 36 T HA 0.408 4.758 4.350 -0.000 0.000 0.261 36 T C 0.390 174.609 174.700 -0.802 0.000 1.003 36 T CA -0.265 61.468 62.100 -0.611 0.000 0.917 36 T CB 0.061 68.665 68.868 -0.440 0.000 1.084 36 T HN 0.414 nan 8.240 nan 0.000 0.522 37 R N 1.100 121.387 120.500 -0.354 0.000 2.459 37 R HA 0.801 5.141 4.340 -0.000 0.000 0.281 37 R C 0.507 176.802 176.300 -0.010 0.000 1.050 37 R CA 0.261 56.246 56.100 -0.191 0.000 1.055 37 R CB 1.191 31.437 30.300 -0.090 0.000 1.045 37 R HN 0.462 nan 8.270 nan 0.000 0.495 38 G N -0.258 108.607 108.800 0.108 0.000 2.649 38 G HA2 0.416 4.376 3.960 -0.000 0.000 0.290 38 G HA3 0.416 4.376 3.960 -0.000 0.000 0.290 38 G C -1.623 173.351 174.900 0.124 0.000 1.426 38 G CA -0.516 44.704 45.100 0.201 0.000 0.794 38 G HN 0.447 nan 8.290 nan 0.000 0.483 39 E N 0.124 120.380 120.200 0.093 0.000 2.199 39 E HA 0.513 4.863 4.350 -0.000 0.000 0.265 39 E C -0.449 176.176 176.600 0.042 0.000 0.882 39 E CA -0.616 55.817 56.400 0.056 0.000 0.759 39 E CB 2.177 31.900 29.700 0.038 0.000 1.148 39 E HN 0.270 nan 8.360 nan 0.000 0.412 40 V N 6.005 125.939 119.914 0.034 0.000 2.763 40 V HA -0.009 4.111 4.120 -0.000 0.000 0.306 40 V C 1.060 177.159 176.094 0.008 0.000 1.059 40 V CA 0.628 62.938 62.300 0.017 0.000 1.138 40 V CB 0.778 32.611 31.823 0.017 0.000 0.940 40 V HN 0.782 nan 8.190 nan 0.000 0.489 41 L N 2.906 124.127 121.223 -0.003 0.000 2.713 41 L HA 0.577 4.917 4.340 -0.000 0.000 0.223 41 L C 0.742 177.606 176.870 -0.010 0.000 1.040 41 L CA 0.591 55.428 54.840 -0.006 0.000 0.894 41 L CB 0.206 42.259 42.059 -0.010 0.000 1.361 41 L HN 0.694 nan 8.230 nan 0.000 0.490 42 A N 0.144 122.955 122.820 -0.016 0.000 2.515 42 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 42 A C -1.308 176.266 177.584 -0.018 0.000 1.094 42 A CA -0.405 51.621 52.037 -0.018 0.000 0.718 42 A CB 2.154 21.138 19.000 -0.026 0.000 1.307 42 A HN -0.162 nan 8.150 nan 0.000 0.408 43 V N 0.801 120.708 119.914 -0.013 0.000 2.577 43 V HA 0.656 4.776 4.120 -0.000 0.000 0.303 43 V C 0.753 176.844 176.094 -0.006 0.000 1.042 43 V CA -0.230 62.066 62.300 -0.008 0.000 0.872 43 V CB 1.683 33.507 31.823 0.001 0.000 0.998 43 V HN 1.327 nan 8.190 nan 0.000 0.423 44 G N 2.324 111.122 108.800 -0.003 0.000 2.476 44 G HA2 0.247 4.207 3.960 -0.000 0.000 0.269 44 G HA3 0.247 4.207 3.960 -0.000 0.000 0.269 44 G C 0.789 175.714 174.900 0.042 0.000 1.195 44 G CA -0.372 44.732 45.100 0.008 0.000 0.843 44 G HN 0.688 nan 8.290 nan 0.000 0.545 45 N N 0.804 119.544 118.700 0.067 0.000 2.103 45 N HA -0.150 4.590 4.740 -0.000 0.000 0.200 45 N C 1.152 176.696 175.510 0.057 0.000 1.016 45 N CA 2.067 55.157 53.050 0.066 0.000 0.890 45 N CB -0.384 38.159 38.487 0.093 0.000 1.075 45 N HN 1.075 nan 8.380 nan 0.000 0.506 46 G N -0.993 107.857 108.800 0.084 0.000 2.358 46 G HA2 0.122 4.082 3.960 -0.000 0.000 0.303 46 G HA3 0.122 4.082 3.960 -0.000 0.000 0.303 46 G C -1.031 173.886 174.900 0.029 0.000 1.537 46 G CA -0.731 44.397 45.100 0.048 0.000 0.928 46 G HN 0.333 nan 8.290 nan 0.000 0.656 47 R N -0.161 120.347 120.500 0.014 0.000 2.705 47 R HA 0.130 4.470 4.340 -0.000 0.000 0.264 47 R C 0.458 176.705 176.300 -0.090 0.000 0.988 47 R CA 0.540 56.625 56.100 -0.024 0.000 1.103 47 R CB 0.011 30.305 30.300 -0.010 0.000 0.950 47 R HN 0.453 nan 8.270 nan 0.000 0.427 48 I N 3.818 124.294 120.570 -0.156 0.000 4.154 48 I HA 0.037 4.207 4.170 -0.000 0.000 0.334 48 I C 0.464 176.521 176.117 -0.100 0.000 1.371 48 I CA -0.373 60.828 61.300 -0.166 0.000 1.110 48 I CB 0.216 38.040 38.000 -0.294 0.000 1.085 48 I HN 0.482 nan 8.210 nan 0.000 0.398 49 L N 1.793 122.973 121.223 -0.072 0.000 2.510 49 L HA -0.171 4.169 4.340 -0.000 0.000 0.300 49 L C 1.324 178.174 176.870 -0.033 0.000 1.283 49 L CA 0.976 55.791 54.840 -0.043 0.000 0.834 49 L CB -0.093 41.951 42.059 -0.024 0.000 1.085 49 L HN 0.372 nan 8.230 nan 0.000 0.545 50 E N 1.000 121.185 120.200 -0.024 0.000 2.722 50 E HA -0.386 3.964 4.350 -0.000 0.000 0.265 50 E C 0.927 177.515 176.600 -0.021 0.000 1.081 50 E CA 0.707 57.096 56.400 -0.018 0.000 0.781 50 E CB -0.566 29.125 29.700 -0.014 0.000 1.372 50 E HN 0.877 nan 8.360 nan 0.000 0.423 51 N N -1.337 117.347 118.700 -0.027 0.000 3.586 51 N HA -0.287 4.453 4.740 -0.000 0.000 0.205 51 N C 0.494 175.988 175.510 -0.027 0.000 0.178 51 N CA 2.862 55.895 53.050 -0.028 0.000 2.824 51 N CB -1.667 36.809 38.487 -0.019 0.000 1.219 51 N HN 0.624 nan 8.380 nan 0.000 0.364 52 G N 0.945 109.733 108.800 -0.020 0.000 2.097 52 G HA2 0.262 4.222 3.960 -0.000 0.000 0.256 52 G HA3 0.262 4.222 3.960 -0.000 0.000 0.256 52 G C 0.024 174.912 174.900 -0.020 0.000 1.082 52 G CA 1.023 46.113 45.100 -0.017 0.000 0.956 52 G HN 0.894 nan 8.290 nan 0.000 0.420 53 E N -0.091 120.097 120.200 -0.020 0.000 8.642 53 E HA -0.216 4.134 4.350 -0.000 0.000 0.164 53 E C -0.196 176.385 176.600 -0.032 0.000 1.456 53 E CA 1.251 57.638 56.400 -0.021 0.000 2.535 53 E CB -0.623 29.068 29.700 -0.015 0.000 1.326 53 E HN 0.780 nan 8.360 nan 0.000 0.431 54 V N 1.245 121.141 119.914 -0.030 0.000 2.516 54 V HA 0.187 4.307 4.120 -0.000 0.000 0.271 54 V C -0.446 175.634 176.094 -0.023 0.000 0.992 54 V CA -0.887 61.388 62.300 -0.040 0.000 0.857 54 V CB 1.164 32.958 31.823 -0.048 0.000 1.047 54 V HN 0.566 nan 8.190 nan 0.000 0.455 55 K N 4.722 125.110 120.400 -0.021 0.000 2.453 55 K HA 0.194 4.514 4.320 -0.000 0.000 0.280 55 K C -2.435 174.165 176.600 -0.001 0.000 1.045 55 K CA -0.823 55.459 56.287 -0.009 0.000 1.059 55 K CB 0.570 33.065 32.500 -0.008 0.000 0.901 55 K HN 0.327 nan 8.250 nan 0.000 0.475 56 P HA 0.059 nan 4.420 nan 0.000 0.271 56 P C -0.092 177.215 177.300 0.012 0.000 1.244 56 P CA -0.278 62.828 63.100 0.009 0.000 0.793 56 P CB 0.671 32.375 31.700 0.007 0.000 0.984 57 L N 0.992 122.224 121.223 0.015 0.000 2.379 57 L HA 0.241 4.581 4.340 -0.000 0.000 0.269 57 L C 0.886 177.763 176.870 0.013 0.000 1.084 57 L CA -0.227 54.622 54.840 0.015 0.000 0.802 57 L CB 0.283 42.352 42.059 0.016 0.000 1.175 57 L HN 0.225 nan 8.230 nan 0.000 0.448 58 D N 0.304 120.712 120.400 0.014 0.000 2.358 58 D HA 0.099 4.739 4.640 -0.000 0.000 0.224 58 D C -0.367 175.942 176.300 0.015 0.000 1.123 58 D CA 0.311 54.319 54.000 0.013 0.000 0.833 58 D CB 0.326 41.134 40.800 0.014 0.000 0.946 58 D HN 0.198 nan 8.370 nan 0.000 0.505 59 V N -1.221 118.702 119.914 0.015 0.000 2.409 59 V HA 0.410 4.530 4.120 -0.000 0.000 0.290 59 V C -0.151 175.950 176.094 0.012 0.000 1.017 59 V CA -1.303 61.006 62.300 0.016 0.000 0.841 59 V CB 1.386 33.220 31.823 0.019 0.000 1.003 59 V HN -0.018 nan 8.190 nan 0.000 0.426 60 K N 3.376 123.783 120.400 0.012 0.000 2.202 60 K HA 0.619 4.939 4.320 -0.000 0.000 0.264 60 K C -0.323 176.283 176.600 0.009 0.000 1.010 60 K CA -0.694 55.599 56.287 0.009 0.000 0.940 60 K CB 1.628 34.133 32.500 0.009 0.000 0.983 60 K HN 0.477 nan 8.250 nan 0.000 0.475 61 V N 2.282 122.200 119.914 0.006 0.000 2.509 61 V HA 0.123 4.243 4.120 -0.000 0.000 0.297 61 V C 1.408 177.506 176.094 0.007 0.000 1.014 61 V CA 1.656 63.959 62.300 0.005 0.000 1.127 61 V CB -0.228 31.597 31.823 0.002 0.000 0.925 61 V HN 1.168 nan 8.190 nan 0.000 0.480 62 G N 3.483 112.289 108.800 0.009 0.000 2.211 62 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.201 62 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.201 62 G C -0.050 174.860 174.900 0.016 0.000 0.997 62 G CA -0.121 44.985 45.100 0.011 0.000 0.652 62 G HN 0.637 nan 8.290 nan 0.000 0.500 63 D N 0.448 120.859 120.400 0.018 0.000 2.419 63 D HA 0.286 4.926 4.640 -0.000 0.000 0.236 63 D C 0.845 177.163 176.300 0.030 0.000 1.165 63 D CA 0.466 54.480 54.000 0.023 0.000 0.882 63 D CB 0.952 41.767 40.800 0.025 0.000 1.201 63 D HN 0.315 nan 8.370 nan 0.000 0.443 64 I N 1.571 122.158 120.570 0.027 0.000 2.321 64 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 64 I C 0.308 176.446 176.117 0.036 0.000 0.998 64 I CA -0.590 60.728 61.300 0.030 0.000 1.227 64 I CB 1.168 39.178 38.000 0.017 0.000 1.368 64 I HN 0.075 nan 8.210 nan 0.000 0.466 65 V N 4.702 124.650 119.914 0.056 0.000 3.130 65 V HA 0.640 4.760 4.120 -0.000 0.000 0.310 65 V C -0.729 175.396 176.094 0.050 0.000 1.158 65 V CA -0.842 61.498 62.300 0.066 0.000 1.029 65 V CB 2.455 34.339 31.823 0.102 0.000 1.057 65 V HN 0.498 nan 8.190 nan 0.000 0.436 66 I N 2.838 123.420 120.570 0.020 0.000 2.433 66 I HA 0.736 4.906 4.170 -0.000 0.000 0.292 66 I C -0.677 175.438 176.117 -0.004 0.000 1.001 66 I CA -0.368 60.877 61.300 -0.092 0.000 1.119 66 I CB 1.713 39.660 38.000 -0.088 0.000 1.289 66 I HN 0.853 nan 8.210 nan 0.000 0.438 67 F N 3.805 123.756 119.950 0.002 0.000 2.675 67 F HA 0.547 5.074 4.527 0.000 0.000 0.324 67 F C -0.859 174.945 175.800 0.005 0.000 1.106 67 F CA -1.244 56.758 58.000 0.003 0.000 0.970 67 F CB 1.052 40.052 39.000 0.001 0.000 1.385 67 F HN 0.272 nan 8.300 nan 0.000 0.489 68 N N 1.603 120.527 118.700 0.373 0.000 2.457 68 N HA 0.071 4.811 4.740 -0.000 0.000 0.250 68 N C -1.317 174.430 175.510 0.396 0.000 0.982 68 N CA -0.112 53.087 53.050 0.250 0.000 0.941 68 N CB 0.779 39.350 38.487 0.140 0.000 1.120 68 N HN 0.798 nan 8.380 nan 0.000 0.505 69 D N 3.230 123.871 120.400 0.402 0.000 2.498 69 D HA 0.174 4.814 4.640 -0.000 0.000 0.229 69 D C 0.332 176.734 176.300 0.169 0.000 1.188 69 D CA 0.040 54.248 54.000 0.346 0.000 1.028 69 D CB -0.050 40.969 40.800 0.364 0.000 1.087 69 D HN 0.702 nan 8.370 nan 0.000 0.510 70 G N 1.833 110.709 108.800 0.127 0.000 2.849 70 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.174 70 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.174 70 G C 0.512 175.486 174.900 0.122 0.000 1.370 70 G CA -0.284 44.887 45.100 0.119 0.000 1.040 70 G HN 0.406 nan 8.290 nan 0.000 0.582 71 Y N 0.925 121.235 120.300 0.016 0.000 2.092 71 Y HA 0.034 4.584 4.550 -0.000 0.000 0.282 71 Y C 2.786 178.681 175.900 -0.008 0.000 1.126 71 Y CA 2.256 60.359 58.100 0.005 0.000 1.111 71 Y CB -0.787 37.676 38.460 0.005 0.000 0.987 71 Y HN 0.386 nan 8.280 nan 0.000 0.489 72 G N 0.394 109.117 108.800 -0.127 0.000 2.697 72 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.223 72 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.223 72 G C 0.404 175.160 174.900 -0.240 0.000 1.083 72 G CA 1.036 46.004 45.100 -0.219 0.000 0.722 72 G HN 0.225 nan 8.290 nan 0.000 0.604 73 V N 1.305 121.098 119.914 -0.201 0.000 2.530 73 V HA 0.374 4.494 4.120 -0.000 0.000 0.282 73 V C -0.005 175.969 176.094 -0.200 0.000 1.048 73 V CA -0.297 61.883 62.300 -0.200 0.000 0.997 73 V CB 1.366 33.084 31.823 -0.174 0.000 0.987 73 V HN 0.150 nan 8.190 nan 0.000 0.477 74 K N 2.378 122.669 120.400 -0.182 0.000 2.349 74 K HA 0.742 5.062 4.320 -0.000 0.000 0.243 74 K C -0.571 175.964 176.600 -0.109 0.000 1.058 74 K CA -0.752 55.446 56.287 -0.148 0.000 0.871 74 K CB 1.970 34.380 32.500 -0.151 0.000 1.337 74 K HN 0.562 nan 8.250 nan 0.000 0.469 75 S N 0.088 115.741 115.700 -0.079 0.000 2.548 75 S HA 0.611 5.081 4.470 -0.000 0.000 0.286 75 S C -1.369 173.202 174.600 -0.048 0.000 1.098 75 S CA -0.513 57.652 58.200 -0.057 0.000 0.930 75 S CB 1.084 64.263 63.200 -0.036 0.000 1.070 75 S HN 0.419 nan 8.310 nan 0.000 0.480 76 E N 1.297 121.472 120.200 -0.041 0.000 2.449 76 E HA 0.416 4.766 4.350 -0.000 0.000 0.278 76 E C -1.625 174.960 176.600 -0.025 0.000 0.992 76 E CA -0.782 55.598 56.400 -0.034 0.000 0.807 76 E CB 1.781 31.457 29.700 -0.040 0.000 1.350 76 E HN 0.417 nan 8.360 nan 0.000 0.462 77 K N 1.384 121.772 120.400 -0.021 0.000 2.473 77 K HA 0.418 4.738 4.320 -0.000 0.000 0.246 77 K C -1.195 175.396 176.600 -0.015 0.000 1.011 77 K CA -0.353 55.925 56.287 -0.015 0.000 0.984 77 K CB -0.003 32.490 32.500 -0.012 0.000 1.250 77 K HN 0.226 nan 8.250 nan 0.000 0.454 78 I N 3.949 124.510 120.570 -0.015 0.000 2.307 78 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 78 I C -0.012 176.099 176.117 -0.011 0.000 1.021 78 I CA 0.083 61.374 61.300 -0.015 0.000 1.224 78 I CB 1.339 39.329 38.000 -0.017 0.000 1.376 78 I HN 0.705 nan 8.210 nan 0.000 0.470 79 D N 4.287 124.681 120.400 -0.009 0.000 3.077 79 D HA -0.274 4.366 4.640 -0.000 0.000 0.217 79 D C 0.260 176.557 176.300 -0.006 0.000 1.162 79 D CA 0.957 54.953 54.000 -0.007 0.000 0.943 79 D CB -0.784 40.012 40.800 -0.006 0.000 1.122 79 D HN 0.884 nan 8.370 nan 0.000 0.413 80 N N 0.084 118.781 118.700 -0.006 0.000 2.929 80 N HA -0.174 4.566 4.740 -0.000 0.000 0.246 80 N C -1.071 174.436 175.510 -0.004 0.000 1.111 80 N CA 1.137 54.184 53.050 -0.005 0.000 0.679 80 N CB -0.585 37.900 38.487 -0.004 0.000 1.008 80 N HN 0.400 nan 8.380 nan 0.000 0.559 81 E N 0.089 120.286 120.200 -0.005 0.000 2.367 81 E HA 0.426 4.776 4.350 -0.000 0.000 0.273 81 E C -0.726 175.871 176.600 -0.005 0.000 0.903 81 E CA -0.663 55.735 56.400 -0.003 0.000 0.764 81 E CB 0.878 30.577 29.700 -0.002 0.000 1.252 81 E HN 0.069 nan 8.360 nan 0.000 0.446 82 E N 0.835 121.034 120.200 -0.002 0.000 2.338 82 E HA 0.391 4.741 4.350 -0.000 0.000 0.272 82 E C -0.442 176.154 176.600 -0.007 0.000 1.029 82 E CA -0.306 56.092 56.400 -0.003 0.000 0.872 82 E CB 1.182 30.884 29.700 0.005 0.000 1.015 82 E HN 0.360 nan 8.360 nan 0.000 0.417 83 V N -0.046 119.856 119.914 -0.019 0.000 3.012 83 V HA 0.576 4.696 4.120 -0.000 0.000 0.307 83 V C -1.069 174.991 176.094 -0.056 0.000 1.166 83 V CA -1.122 61.159 62.300 -0.032 0.000 0.974 83 V CB 1.640 33.442 31.823 -0.034 0.000 1.040 83 V HN 0.321 nan 8.190 nan 0.000 0.428 84 L N 3.865 125.037 121.223 -0.085 0.000 2.319 84 L HA 0.740 5.080 4.340 -0.000 0.000 0.267 84 L C -0.345 176.429 176.870 -0.159 0.000 1.011 84 L CA -0.626 54.130 54.840 -0.139 0.000 0.818 84 L CB 1.800 43.730 42.059 -0.216 0.000 1.316 84 L HN 0.649 nan 8.230 nan 0.000 0.432 85 I N 3.898 124.364 120.570 -0.173 0.000 2.497 85 I HA 0.529 4.699 4.170 -0.000 0.000 0.284 85 I C -0.569 175.442 176.117 -0.176 0.000 1.060 85 I CA -0.352 60.853 61.300 -0.158 0.000 1.071 85 I CB 1.503 39.428 38.000 -0.125 0.000 1.216 85 I HN 0.579 nan 8.210 nan 0.000 0.442 86 M N 3.751 123.248 119.600 -0.172 0.000 2.779 86 M HA 0.631 5.111 4.480 -0.000 0.000 0.277 86 M C -0.610 175.632 176.300 -0.097 0.000 1.284 86 M CA -0.649 54.562 55.300 -0.148 0.000 0.801 86 M CB 1.543 34.030 32.600 -0.187 0.000 1.712 86 M HN 0.422 nan 8.290 nan 0.000 0.453 87 S N -0.650 115.013 115.700 -0.062 0.000 2.669 87 S HA 0.296 4.766 4.470 -0.000 0.000 0.270 87 S C 0.769 175.357 174.600 -0.018 0.000 1.225 87 S CA 0.123 58.308 58.200 -0.026 0.000 0.991 87 S CB 1.457 64.655 63.200 -0.003 0.000 0.987 87 S HN 0.854 nan 8.310 nan 0.000 0.552 88 E N 0.974 121.174 120.200 -0.000 0.000 2.171 88 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 88 E C 1.709 178.319 176.600 0.018 0.000 0.997 88 E CA 1.437 57.843 56.400 0.009 0.000 0.810 88 E CB -0.373 29.337 29.700 0.016 0.000 0.738 88 E HN 0.715 nan 8.360 nan 0.000 0.467 89 S N 1.383 117.094 115.700 0.018 0.000 2.389 89 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 89 S C 1.469 176.091 174.600 0.036 0.000 1.048 89 S CA 1.744 59.959 58.200 0.025 0.000 1.117 89 S CB -0.660 62.554 63.200 0.024 0.000 1.020 89 S HN 0.406 nan 8.310 nan 0.000 0.430 90 D N 1.262 121.681 120.400 0.031 0.000 2.203 90 D HA -0.050 4.590 4.640 -0.000 0.000 0.199 90 D C 0.665 177.031 176.300 0.109 0.000 0.997 90 D CA 0.657 54.691 54.000 0.057 0.000 0.863 90 D CB -0.525 40.282 40.800 0.011 0.000 0.928 90 D HN 0.419 nan 8.370 nan 0.000 0.458 91 I N 1.212 121.836 120.570 0.090 0.000 2.556 91 I HA -0.035 4.135 4.170 -0.000 0.000 0.284 91 I C 1.482 177.655 176.117 0.092 0.000 1.114 91 I CA -0.173 61.203 61.300 0.127 0.000 1.418 91 I CB 1.041 39.095 38.000 0.091 0.000 1.394 91 I HN -0.140 nan 8.210 nan 0.000 0.552 92 L N 5.578 126.857 121.223 0.094 0.000 2.349 92 L HA 0.402 4.742 4.340 -0.000 0.000 0.200 92 L C 0.900 177.792 176.870 0.038 0.000 1.064 92 L CA 0.379 55.252 54.840 0.055 0.000 0.821 92 L CB -0.146 41.939 42.059 0.043 0.000 1.027 92 L HN 0.767 nan 8.230 nan 0.000 0.476 93 A N -0.424 122.417 122.820 0.036 0.000 2.533 93 A HA 0.780 5.100 4.320 -0.000 0.000 0.293 93 A C -1.496 176.103 177.584 0.027 0.000 1.228 93 A CA -0.422 51.629 52.037 0.023 0.000 0.689 93 A CB 1.514 20.520 19.000 0.010 0.000 1.303 93 A HN -0.006 nan 8.150 nan 0.000 0.444 94 I N 0.828 121.409 120.570 0.018 0.000 2.512 94 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 94 I C -0.950 175.172 176.117 0.010 0.000 1.069 94 I CA -0.829 60.482 61.300 0.018 0.000 1.056 94 I CB 2.013 40.025 38.000 0.020 0.000 1.229 94 I HN 0.317 nan 8.210 nan 0.000 0.429 95 V N 6.823 126.741 119.914 0.007 0.000 2.446 95 V HA 0.130 4.250 4.120 -0.000 0.000 0.276 95 V C 0.476 176.572 176.094 0.004 0.000 1.030 95 V CA 0.275 62.576 62.300 0.001 0.000 1.033 95 V CB 0.235 32.056 31.823 -0.003 0.000 0.993 95 V HN 0.783 nan 8.190 nan 0.000 0.477 96 E N 3.367 123.569 120.200 0.002 0.000 3.010 96 E HA 0.758 5.108 4.350 -0.000 0.000 0.199 96 E C 0.645 177.246 176.600 0.001 0.000 0.698 96 E CA -0.528 55.874 56.400 0.003 0.000 1.360 96 E CB 0.459 30.162 29.700 0.004 0.000 1.860 96 E HN 0.774 nan 8.360 nan 0.000 0.376 97 A N 0.000 122.821 122.820 0.002 0.000 2.254 97 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 97 A CA 0.000 52.037 52.037 0.001 0.000 0.836 97 A CB 0.000 19.000 19.000 0.000 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486