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 1th7_1_I DATA FIRST_RESID 1 DATA SEQUENCE GAMNFLAETA HKVLAESLNN LVLVKLKGNK EVRGMLRSYD QHMNLVLSDS DATA SEQUENCE EEIQSDGSGK KLGTIVIRGD NVILISPL 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 1 G C 0.000 174.953 174.900 0.088 0.000 0.000 1 G CA 0.000 45.148 45.100 0.081 0.000 0.000 2 A N 3.252 126.122 122.820 0.083 0.000 2.483 2 A HA 0.628 4.948 4.320 -0.000 0.000 0.238 2 A C 1.013 178.571 177.584 -0.043 0.000 1.070 2 A CA 0.083 52.090 52.037 -0.051 0.000 0.770 2 A CB 0.150 19.051 19.000 -0.166 0.000 1.008 2 A HN 0.766 nan 8.150 nan 0.000 0.497 3 M N 2.698 122.251 119.600 -0.078 0.000 2.252 3 M HA -0.020 4.460 4.480 -0.000 0.000 0.348 3 M C 0.830 177.118 176.300 -0.020 0.000 1.334 3 M CA 0.076 55.347 55.300 -0.049 0.000 1.071 3 M CB -0.047 32.504 32.600 -0.081 0.000 1.763 3 M HN 0.794 nan 8.290 nan 0.000 0.452 4 N N 2.170 120.879 118.700 0.014 0.000 2.454 4 N HA -0.074 4.666 4.740 -0.000 0.000 0.260 4 N C 0.395 175.968 175.510 0.106 0.000 1.218 4 N CA 0.261 53.349 53.050 0.064 0.000 0.904 4 N CB 0.460 38.981 38.487 0.057 0.000 1.065 4 N HN 0.600 nan 8.380 nan 0.000 0.462 5 F N 4.102 124.048 119.950 -0.007 0.000 2.154 5 F HA -0.148 4.379 4.527 -0.000 0.000 0.301 5 F C 1.586 177.415 175.800 0.049 0.000 1.087 5 F CA 1.477 59.489 58.000 0.019 0.000 1.274 5 F CB 0.199 39.208 39.000 0.014 0.000 1.009 5 F HN 0.597 nan 8.300 nan 0.000 0.485 6 L N -0.269 121.035 121.223 0.134 0.000 2.592 6 L HA 0.251 4.591 4.340 -0.000 0.000 0.227 6 L C 1.129 178.005 176.870 0.010 0.000 1.127 6 L CA 0.134 54.998 54.840 0.039 0.000 0.884 6 L CB -0.605 41.520 42.059 0.108 0.000 1.065 6 L HN 0.086 nan 8.230 nan 0.000 0.457 7 A N 0.568 123.398 122.820 0.018 0.000 3.037 7 A HA 0.042 4.362 4.320 -0.000 0.000 0.272 7 A C 1.582 179.175 177.584 0.014 0.000 1.723 7 A CA -0.116 51.929 52.037 0.013 0.000 1.413 7 A CB -0.232 18.777 19.000 0.015 0.000 1.112 7 A HN 0.232 nan 8.150 nan 0.000 0.606 8 E N 1.203 121.401 120.200 -0.005 0.000 2.097 8 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 8 E C 1.413 178.013 176.600 -0.000 0.000 1.000 8 E CA 2.237 58.629 56.400 -0.014 0.000 0.804 8 E CB -0.094 29.581 29.700 -0.041 0.000 0.740 8 E HN 0.623 nan 8.360 nan 0.000 0.454 9 T N 0.785 115.336 114.554 -0.004 0.000 2.684 9 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 9 T C 1.879 176.577 174.700 -0.004 0.000 1.036 9 T CA 1.843 63.937 62.100 -0.009 0.000 1.148 9 T CB -0.346 68.515 68.868 -0.011 0.000 0.863 9 T HN 0.356 nan 8.240 nan 0.000 0.436 10 A N 0.581 123.403 122.820 0.004 0.000 1.898 10 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 10 A C 2.037 179.629 177.584 0.013 0.000 1.181 10 A CA 1.868 53.900 52.037 -0.008 0.000 0.620 10 A CB -0.975 18.016 19.000 -0.015 0.000 0.819 10 A HN 0.735 nan 8.150 nan 0.000 0.442 11 H N -0.952 118.074 119.070 -0.072 0.000 2.387 11 H HA -0.137 4.418 4.556 -0.000 0.000 0.299 11 H C 2.161 177.436 175.328 -0.088 0.000 1.090 11 H CA 1.515 57.522 56.048 -0.068 0.000 1.332 11 H CB 0.164 29.901 29.762 -0.041 0.000 1.386 11 H HN 0.381 nan 8.280 nan 0.000 0.516 12 K N 0.406 120.822 120.400 0.027 0.000 2.057 12 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 12 K C 2.051 178.620 176.600 -0.052 0.000 1.049 12 K CA 1.348 57.607 56.287 -0.047 0.000 0.931 12 K CB -0.528 31.942 32.500 -0.050 0.000 0.714 12 K HN 0.145 nan 8.250 nan 0.000 0.440 13 V N 1.100 120.982 119.914 -0.055 0.000 2.332 13 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 13 V C 2.300 178.316 176.094 -0.131 0.000 1.055 13 V CA 1.870 64.125 62.300 -0.076 0.000 1.038 13 V CB -0.415 31.367 31.823 -0.068 0.000 0.651 13 V HN 0.290 nan 8.190 nan 0.000 0.450 14 L N -0.164 120.926 121.223 -0.223 0.000 2.056 14 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 14 L C 2.735 179.365 176.870 -0.401 0.000 1.078 14 L CA 1.405 55.955 54.840 -0.483 0.000 0.749 14 L CB -0.820 40.653 42.059 -0.976 0.000 0.901 14 L HN 0.357 nan 8.230 nan 0.000 0.433 15 A N -0.380 122.346 122.820 -0.156 0.000 1.902 15 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 15 A C 2.200 179.796 177.584 0.021 0.000 1.181 15 A CA 1.429 53.502 52.037 0.060 0.000 0.623 15 A CB -0.334 18.688 19.000 0.038 0.000 0.818 15 A HN 0.316 nan 8.150 nan 0.000 0.443 16 E N 0.156 120.339 120.200 -0.028 0.000 2.274 16 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 16 E C 2.004 178.594 176.600 -0.016 0.000 0.996 16 E CA 1.011 57.399 56.400 -0.019 0.000 0.840 16 E CB -0.153 29.529 29.700 -0.029 0.000 0.772 16 E HN 0.564 nan 8.360 nan 0.000 0.491 17 S N 0.624 116.302 115.700 -0.037 0.000 2.496 17 S HA -0.017 4.452 4.470 -0.000 0.000 0.224 17 S C 0.822 175.429 174.600 0.012 0.000 0.996 17 S CA -0.283 57.900 58.200 -0.028 0.000 0.927 17 S CB 0.046 63.208 63.200 -0.065 0.000 0.774 17 S HN 0.111 nan 8.310 nan 0.000 0.524 18 L N 3.241 124.495 121.223 0.051 0.000 2.540 18 L HA 0.075 4.414 4.340 -0.000 0.000 0.276 18 L C 0.370 177.277 176.870 0.062 0.000 1.212 18 L CA 0.799 55.703 54.840 0.106 0.000 0.893 18 L CB -0.842 41.322 42.059 0.175 0.000 1.138 18 L HN 0.347 nan 8.230 nan 0.000 0.491 19 N N 1.479 120.213 118.700 0.056 0.000 2.829 19 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 19 N C -0.779 174.746 175.510 0.025 0.000 1.090 19 N CA 0.671 53.743 53.050 0.036 0.000 0.781 19 N CB -0.930 37.577 38.487 0.032 0.000 1.124 19 N HN 0.676 nan 8.380 nan 0.000 0.559 20 N N 0.143 118.857 118.700 0.023 0.000 2.405 20 N HA 0.354 5.094 4.740 -0.000 0.000 0.285 20 N C -0.943 174.574 175.510 0.011 0.000 1.262 20 N CA -0.682 52.375 53.050 0.013 0.000 0.773 20 N CB 1.146 39.637 38.487 0.007 0.000 1.490 20 N HN -0.104 nan 8.380 nan 0.000 0.486 21 L N 2.009 123.236 121.223 0.007 0.000 2.410 21 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 21 L C -0.097 176.774 176.870 0.001 0.000 1.152 21 L CA 0.117 54.960 54.840 0.005 0.000 0.855 21 L CB 0.306 42.367 42.059 0.003 0.000 1.129 21 L HN 0.411 nan 8.230 nan 0.000 0.463 22 V N 4.142 124.057 119.914 0.002 0.000 3.078 22 V HA 0.584 4.704 4.120 -0.000 0.000 0.311 22 V C -1.036 175.058 176.094 0.000 0.000 1.138 22 V CA -1.112 61.186 62.300 -0.002 0.000 1.007 22 V CB 2.602 34.422 31.823 -0.005 0.000 1.045 22 V HN 0.594 nan 8.190 nan 0.000 0.432 23 L N 3.465 124.686 121.223 -0.003 0.000 2.313 23 L HA 0.790 5.130 4.340 -0.000 0.000 0.283 23 L C -1.026 175.844 176.870 -0.001 0.000 1.013 23 L CA -0.362 54.478 54.840 -0.001 0.000 0.816 23 L CB 1.674 43.732 42.059 -0.002 0.000 1.236 23 L HN 0.735 nan 8.230 nan 0.000 0.419 24 V N 5.556 125.471 119.914 0.003 0.000 2.444 24 V HA 0.429 4.549 4.120 -0.000 0.000 0.294 24 V C 0.014 176.110 176.094 0.004 0.000 1.022 24 V CA -0.890 61.413 62.300 0.004 0.000 0.850 24 V CB 1.872 33.700 31.823 0.009 0.000 0.992 24 V HN 0.678 nan 8.190 nan 0.000 0.426 25 K N 5.232 125.634 120.400 0.003 0.000 2.201 25 K HA 0.700 5.020 4.320 -0.000 0.000 0.278 25 K C -0.989 175.615 176.600 0.005 0.000 1.027 25 K CA -0.366 55.923 56.287 0.003 0.000 0.909 25 K CB 1.451 33.952 32.500 0.002 0.000 1.062 25 K HN 0.492 nan 8.250 nan 0.000 0.465 26 L N 2.133 123.359 121.223 0.006 0.000 2.303 26 L HA 0.449 4.789 4.340 -0.000 0.000 0.266 26 L C 0.213 177.086 176.870 0.006 0.000 1.011 26 L CA -1.218 53.627 54.840 0.007 0.000 0.818 26 L CB 1.310 43.374 42.059 0.008 0.000 1.326 26 L HN 0.426 nan 8.230 nan 0.000 0.435 27 K N 0.209 120.613 120.400 0.006 0.000 2.286 27 K HA 0.287 4.607 4.320 -0.000 0.000 0.256 27 K C 0.824 177.426 176.600 0.004 0.000 0.999 27 K CA 0.714 57.004 56.287 0.005 0.000 0.908 27 K CB 0.191 32.693 32.500 0.005 0.000 0.981 27 K HN 0.885 nan 8.250 nan 0.000 0.500 28 G N 1.467 110.269 108.800 0.003 0.000 2.136 28 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.242 28 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.242 28 G C -0.209 174.693 174.900 0.002 0.000 0.989 28 G CA 0.062 45.163 45.100 0.003 0.000 0.682 28 G HN 0.776 nan 8.290 nan 0.000 0.522 29 N N -1.002 117.699 118.700 0.003 0.000 2.738 29 N HA -0.141 4.598 4.740 -0.000 0.000 0.249 29 N C -0.042 175.470 175.510 0.003 0.000 1.047 29 N CA 1.882 54.934 53.050 0.002 0.000 0.707 29 N CB -0.425 38.063 38.487 0.002 0.000 0.937 29 N HN 0.681 nan 8.380 nan 0.000 0.545 30 K N 1.034 121.436 120.400 0.003 0.000 2.328 30 K HA 0.554 4.873 4.320 -0.000 0.000 0.246 30 K C 0.138 176.740 176.600 0.004 0.000 0.955 30 K CA -0.365 55.924 56.287 0.003 0.000 0.817 30 K CB 2.145 34.648 32.500 0.004 0.000 1.208 30 K HN 0.161 nan 8.250 nan 0.000 0.432 31 E N 0.850 121.052 120.200 0.004 0.000 2.308 31 E HA 0.390 4.740 4.350 -0.000 0.000 0.275 31 E C -1.103 175.500 176.600 0.005 0.000 0.890 31 E CA -0.976 55.426 56.400 0.004 0.000 0.754 31 E CB 2.484 32.186 29.700 0.003 0.000 1.207 31 E HN 0.370 nan 8.360 nan 0.000 0.426 32 V N -0.103 119.814 119.914 0.006 0.000 2.823 32 V HA 0.744 4.864 4.120 -0.000 0.000 0.312 32 V C -0.653 175.445 176.094 0.007 0.000 1.072 32 V CA -0.964 61.340 62.300 0.007 0.000 0.937 32 V CB 2.069 33.898 31.823 0.009 0.000 1.013 32 V HN 0.697 nan 8.190 nan 0.000 0.430 33 R N 1.343 121.847 120.500 0.007 0.000 2.686 33 R HA 0.857 5.196 4.340 -0.000 0.000 0.286 33 R C -0.230 176.075 176.300 0.008 0.000 0.969 33 R CA 0.290 56.394 56.100 0.006 0.000 0.898 33 R CB 2.115 32.418 30.300 0.004 0.000 1.183 33 R HN 1.528 nan 8.270 nan 0.000 0.456 34 G N 2.314 111.120 108.800 0.010 0.000 2.342 34 G HA2 0.203 4.163 3.960 -0.000 0.000 0.297 34 G HA3 0.203 4.163 3.960 -0.000 0.000 0.297 34 G C -1.475 173.434 174.900 0.015 0.000 1.313 34 G CA -0.903 44.205 45.100 0.012 0.000 0.830 34 G HN 0.329 nan 8.290 nan 0.000 0.506 35 M N 1.000 120.610 119.600 0.017 0.000 2.146 35 M HA 0.303 4.783 4.480 -0.000 0.000 0.352 35 M C -0.060 176.259 176.300 0.031 0.000 1.343 35 M CA -0.682 54.630 55.300 0.021 0.000 1.115 35 M CB 0.707 33.319 32.600 0.020 0.000 1.657 35 M HN 0.457 nan 8.290 nan 0.000 0.471 36 L N 6.107 127.353 121.223 0.037 0.000 2.433 36 L HA 0.113 4.453 4.340 -0.000 0.000 0.275 36 L C 1.002 177.917 176.870 0.075 0.000 1.128 36 L CA 0.815 55.691 54.840 0.060 0.000 0.875 36 L CB 0.132 42.229 42.059 0.063 0.000 1.171 36 L HN 0.544 nan 8.230 nan 0.000 0.463 37 R N 2.202 122.746 120.500 0.074 0.000 2.373 37 R HA 0.344 4.684 4.340 -0.000 0.000 0.221 37 R C -0.078 176.261 176.300 0.065 0.000 0.893 37 R CA 0.151 56.288 56.100 0.062 0.000 1.049 37 R CB 0.241 30.564 30.300 0.038 0.000 1.119 37 R HN 0.640 nan 8.270 nan 0.000 0.535 38 S N -0.204 115.552 115.700 0.092 0.000 2.543 38 S HA 0.567 5.036 4.470 -0.000 0.000 0.274 38 S C -1.994 172.686 174.600 0.133 0.000 1.149 38 S CA -0.744 57.484 58.200 0.047 0.000 0.866 38 S CB 1.016 64.216 63.200 -0.001 0.000 1.111 38 S HN 0.206 nan 8.310 nan 0.000 0.457 39 Y N 1.003 121.314 120.300 0.018 0.000 2.592 39 Y HA 0.792 5.342 4.550 0.001 0.000 0.334 39 Y C -1.204 174.694 175.900 -0.002 0.000 1.136 39 Y CA -0.940 57.166 58.100 0.010 0.000 1.042 39 Y CB 0.655 39.119 38.460 0.007 0.000 1.325 39 Y HN 0.685 nan 8.280 nan 0.000 0.457 40 D N -0.070 120.385 120.400 0.092 0.000 2.732 40 D HA 0.144 4.784 4.640 -0.000 0.000 0.292 40 D C 0.705 177.023 176.300 0.030 0.000 1.135 40 D CA -0.561 53.431 54.000 -0.014 0.000 1.071 40 D CB 0.493 41.278 40.800 -0.025 0.000 1.457 40 D HN 0.631 nan 8.370 nan 0.000 0.547 41 Q N -0.389 119.341 119.800 -0.116 0.000 2.364 41 Q HA -0.180 4.160 4.340 -0.000 0.000 0.209 41 Q C 0.154 176.001 176.000 -0.254 0.000 0.977 41 Q CA 1.446 57.120 55.803 -0.215 0.000 0.885 41 Q CB -0.494 28.060 28.738 -0.306 0.000 0.941 41 Q HN 0.580 nan 8.270 nan 0.000 0.464 42 H N 0.221 119.306 119.070 0.025 0.000 2.586 42 H HA 0.322 4.877 4.556 -0.001 0.000 0.273 42 H C 0.459 175.804 175.328 0.028 0.000 0.997 42 H CA 0.402 56.463 56.048 0.021 0.000 1.177 42 H CB 0.295 30.066 29.762 0.015 0.000 1.471 42 H HN 0.247 nan 8.280 nan 0.000 0.538 43 M N 0.290 119.962 119.600 0.121 0.000 2.818 43 M HA -0.203 4.277 4.480 -0.000 0.000 0.204 43 M C -0.707 175.656 176.300 0.105 0.000 0.552 43 M CA 0.245 55.607 55.300 0.104 0.000 0.687 43 M CB -1.330 31.310 32.600 0.066 0.000 2.512 43 M HN 0.166 nan 8.290 nan 0.000 0.563 44 N N 1.920 120.690 118.700 0.117 0.000 2.497 44 N HA 0.598 5.338 4.740 -0.000 0.000 0.271 44 N C -0.430 175.133 175.510 0.088 0.000 1.142 44 N CA 0.380 53.482 53.050 0.087 0.000 0.965 44 N CB 0.834 39.369 38.487 0.080 0.000 1.077 44 N HN 0.390 nan 8.380 nan 0.000 0.462 45 L N 0.758 122.024 121.223 0.072 0.000 2.309 45 L HA 0.674 5.014 4.340 -0.000 0.000 0.261 45 L C -0.360 176.544 176.870 0.056 0.000 1.021 45 L CA -1.161 53.727 54.840 0.080 0.000 0.823 45 L CB 1.917 44.022 42.059 0.078 0.000 1.366 45 L HN 0.014 nan 8.230 nan 0.000 0.423 46 V N 2.467 122.416 119.914 0.059 0.000 2.577 46 V HA 0.504 4.624 4.120 -0.000 0.000 0.303 46 V C -0.460 175.661 176.094 0.044 0.000 1.042 46 V CA -0.327 61.998 62.300 0.041 0.000 0.872 46 V CB 2.107 33.949 31.823 0.032 0.000 0.998 46 V HN 0.455 nan 8.190 nan 0.000 0.423 47 L N 4.187 125.430 121.223 0.034 0.000 2.362 47 L HA 0.767 5.107 4.340 -0.000 0.000 0.271 47 L C 0.106 176.990 176.870 0.023 0.000 1.002 47 L CA -0.392 54.466 54.840 0.030 0.000 0.818 47 L CB 2.456 44.530 42.059 0.025 0.000 1.298 47 L HN 0.756 nan 8.230 nan 0.000 0.420 48 S N -0.718 114.995 115.700 0.021 0.000 2.607 48 S HA 0.403 4.873 4.470 -0.000 0.000 0.303 48 S C -0.076 174.532 174.600 0.014 0.000 1.086 48 S CA -0.583 57.627 58.200 0.017 0.000 0.995 48 S CB 1.833 65.043 63.200 0.016 0.000 1.084 48 S HN 0.758 nan 8.310 nan 0.000 0.507 49 D N 0.743 121.150 120.400 0.011 0.000 2.701 49 D HA -0.171 4.469 4.640 -0.000 0.000 0.235 49 D C 0.228 176.534 176.300 0.009 0.000 1.155 49 D CA 1.141 55.147 54.000 0.009 0.000 0.649 49 D CB -1.405 39.400 40.800 0.009 0.000 1.050 49 D HN 0.836 nan 8.370 nan 0.000 0.425 50 S N -0.396 115.310 115.700 0.010 0.000 2.669 50 S HA 0.693 5.163 4.470 -0.000 0.000 0.270 50 S C 0.088 174.693 174.600 0.008 0.000 1.225 50 S CA -0.270 57.936 58.200 0.010 0.000 0.991 50 S CB 2.114 65.321 63.200 0.012 0.000 0.987 50 S HN 0.390 nan 8.310 nan 0.000 0.552 51 E N -0.355 119.849 120.200 0.007 0.000 2.372 51 E HA 0.389 4.739 4.350 -0.000 0.000 0.279 51 E C -1.679 174.924 176.600 0.006 0.000 0.946 51 E CA -0.960 55.444 56.400 0.006 0.000 0.769 51 E CB 1.143 30.846 29.700 0.005 0.000 1.230 51 E HN 0.675 nan 8.360 nan 0.000 0.442 52 E N 1.961 122.164 120.200 0.005 0.000 2.229 52 E HA 0.199 4.548 4.350 -0.000 0.000 0.283 52 E C -0.131 176.471 176.600 0.004 0.000 1.030 52 E CA -0.720 55.683 56.400 0.005 0.000 0.836 52 E CB 0.981 30.684 29.700 0.004 0.000 1.068 52 E HN 0.333 nan 8.360 nan 0.000 0.401 53 I N 4.031 124.603 120.570 0.003 0.000 2.452 53 I HA 0.002 4.172 4.170 -0.000 0.000 0.287 53 I C 0.806 176.925 176.117 0.002 0.000 1.079 53 I CA 0.009 61.311 61.300 0.003 0.000 1.387 53 I CB 0.191 38.192 38.000 0.002 0.000 1.404 53 I HN 0.398 nan 8.210 nan 0.000 0.522 54 Q N 3.922 123.723 119.800 0.002 0.000 2.222 54 Q HA 0.352 4.692 4.340 -0.000 0.000 0.211 54 Q C 1.269 177.270 176.000 0.001 0.000 1.013 54 Q CA -0.414 55.390 55.803 0.002 0.000 0.993 54 Q CB 0.676 29.415 28.738 0.002 0.000 1.151 54 Q HN 0.543 nan 8.270 nan 0.000 0.544 55 S N 1.421 117.122 115.700 0.001 0.000 2.353 55 S HA -0.151 4.319 4.470 -0.000 0.000 0.222 55 S C 0.958 175.558 174.600 0.001 0.000 1.035 55 S CA 1.750 59.950 58.200 0.001 0.000 1.025 55 S CB -0.253 62.947 63.200 0.001 0.000 0.902 55 S HN 0.700 nan 8.310 nan 0.000 0.440 56 D N 0.577 120.977 120.400 0.001 0.000 2.346 56 D HA 0.146 4.786 4.640 -0.000 0.000 0.248 56 D C 1.218 177.518 176.300 0.001 0.000 1.173 56 D CA 0.746 54.746 54.000 0.001 0.000 0.878 56 D CB -0.583 40.218 40.800 0.001 0.000 0.919 56 D HN 0.493 nan 8.370 nan 0.000 0.513 57 G N 0.863 109.664 108.800 0.001 0.000 2.245 57 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.264 57 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.264 57 G C 0.615 175.515 174.900 0.001 0.000 0.985 57 G CA 0.712 45.812 45.100 0.001 0.000 0.625 57 G HN 0.775 nan 8.290 nan 0.000 0.536 58 S N -0.297 115.404 115.700 0.001 0.000 2.612 58 S HA 0.564 5.034 4.470 -0.000 0.000 0.253 58 S C 0.522 175.124 174.600 0.002 0.000 1.346 58 S CA 0.602 58.803 58.200 0.002 0.000 0.976 58 S CB 1.709 64.910 63.200 0.002 0.000 0.949 58 S HN 1.927 nan 8.310 nan 0.000 0.584 59 G N -0.127 108.674 108.800 0.002 0.000 2.740 59 G HA2 0.517 4.477 3.960 -0.000 0.000 0.296 59 G HA3 0.517 4.477 3.960 -0.000 0.000 0.296 59 G C -1.518 173.384 174.900 0.003 0.000 1.439 59 G CA -1.007 44.095 45.100 0.003 0.000 1.066 59 G HN 0.636 nan 8.290 nan 0.000 0.527 60 K N 2.280 122.681 120.400 0.003 0.000 2.253 60 K HA 0.233 4.552 4.320 -0.000 0.000 0.277 60 K C 0.060 176.663 176.600 0.004 0.000 1.053 60 K CA -0.519 55.770 56.287 0.003 0.000 0.892 60 K CB 1.848 34.349 32.500 0.003 0.000 1.102 60 K HN 0.358 nan 8.250 nan 0.000 0.469 61 K N 2.722 123.125 120.400 0.004 0.000 2.401 61 K HA 0.019 4.339 4.320 -0.000 0.000 0.278 61 K C 0.414 177.017 176.600 0.005 0.000 1.018 61 K CA -0.075 56.214 56.287 0.005 0.000 0.981 61 K CB 0.534 33.037 32.500 0.004 0.000 0.933 61 K HN 0.303 nan 8.250 nan 0.000 0.477 62 L N 2.078 123.305 121.223 0.006 0.000 2.781 62 L HA 0.154 4.494 4.340 -0.000 0.000 0.245 62 L C 1.094 177.968 176.870 0.007 0.000 1.118 62 L CA 0.870 55.714 54.840 0.006 0.000 0.918 62 L CB 0.022 42.085 42.059 0.007 0.000 1.246 62 L HN 1.121 nan 8.230 nan 0.000 0.526 63 G N -0.264 108.541 108.800 0.007 0.000 2.531 63 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.274 63 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.274 63 G C 0.135 175.041 174.900 0.009 0.000 1.159 63 G CA 0.045 45.150 45.100 0.008 0.000 0.969 63 G HN 0.108 nan 8.290 nan 0.000 0.554 64 T N 1.898 116.458 114.554 0.010 0.000 2.817 64 T HA 0.564 4.913 4.350 -0.000 0.000 0.293 64 T C 0.453 175.160 174.700 0.012 0.000 0.964 64 T CA 0.819 62.926 62.100 0.011 0.000 1.085 64 T CB 0.457 69.331 68.868 0.011 0.000 0.921 64 T HN 1.169 nan 8.240 nan 0.000 0.502 65 I N -0.470 120.108 120.570 0.014 0.000 2.686 65 I HA 0.755 4.925 4.170 -0.000 0.000 0.295 65 I C -1.168 174.960 176.117 0.018 0.000 1.114 65 I CA -1.403 59.905 61.300 0.014 0.000 1.038 65 I CB 2.098 40.106 38.000 0.014 0.000 1.238 65 I HN 0.198 nan 8.210 nan 0.000 0.420 66 V N 6.169 126.092 119.914 0.016 0.000 2.347 66 V HA 0.463 4.583 4.120 -0.000 0.000 0.280 66 V C 0.113 176.218 176.094 0.019 0.000 1.021 66 V CA -0.311 62.001 62.300 0.019 0.000 0.847 66 V CB 1.333 33.165 31.823 0.015 0.000 0.990 66 V HN 0.519 nan 8.190 nan 0.000 0.444 67 I N 4.819 125.404 120.570 0.025 0.000 2.336 67 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 67 I C 0.514 176.647 176.117 0.028 0.000 0.991 67 I CA -0.524 60.791 61.300 0.025 0.000 1.227 67 I CB 1.288 39.305 38.000 0.028 0.000 1.366 67 I HN 0.535 nan 8.210 nan 0.000 0.466 68 R N 4.026 124.538 120.500 0.020 0.000 2.347 68 R HA 0.179 4.519 4.340 -0.000 0.000 0.304 68 R C 1.327 177.642 176.300 0.026 0.000 1.072 68 R CA 0.158 56.269 56.100 0.019 0.000 0.980 68 R CB 1.010 31.314 30.300 0.007 0.000 0.986 68 R HN 0.895 nan 8.270 nan 0.000 0.448 69 G N 3.220 112.045 108.800 0.040 0.000 2.485 69 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.221 69 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.221 69 G C 0.911 175.834 174.900 0.039 0.000 1.115 69 G CA 0.567 45.699 45.100 0.054 0.000 0.751 69 G HN 0.738 nan 8.290 nan 0.000 0.567 70 D N 0.528 120.940 120.400 0.020 0.000 2.263 70 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 70 D C 1.749 178.056 176.300 0.012 0.000 0.971 70 D CA 0.557 54.564 54.000 0.011 0.000 0.867 70 D CB -0.010 40.787 40.800 -0.005 0.000 0.929 70 D HN 0.301 nan 8.370 nan 0.000 0.492 71 N N -0.158 118.550 118.700 0.013 0.000 2.353 71 N HA -0.012 4.727 4.740 -0.000 0.000 0.185 71 N C 0.136 175.654 175.510 0.014 0.000 1.098 71 N CA 0.026 53.083 53.050 0.011 0.000 0.872 71 N CB 1.391 39.884 38.487 0.010 0.000 0.970 71 N HN -0.005 nan 8.380 nan 0.000 0.467 72 V N 2.024 121.949 119.914 0.019 0.000 2.488 72 V HA 0.154 4.274 4.120 -0.000 0.000 0.277 72 V C 1.569 177.671 176.094 0.014 0.000 1.046 72 V CA -0.027 62.283 62.300 0.018 0.000 0.986 72 V CB 1.411 33.249 31.823 0.024 0.000 0.989 72 V HN 0.046 nan 8.190 nan 0.000 0.475 73 I N 4.623 125.199 120.570 0.009 0.000 2.685 73 I HA 0.185 4.355 4.170 -0.000 0.000 0.251 73 I C 0.112 176.231 176.117 0.004 0.000 1.102 73 I CA 0.780 62.084 61.300 0.007 0.000 1.442 73 I CB 0.444 38.447 38.000 0.005 0.000 1.194 73 I HN 0.561 nan 8.210 nan 0.000 0.448 74 L N -1.348 119.876 121.223 0.002 0.000 2.622 74 L HA 0.645 4.984 4.340 -0.000 0.000 0.258 74 L C -1.235 175.632 176.870 -0.006 0.000 0.996 74 L CA -0.729 54.108 54.840 -0.004 0.000 0.858 74 L CB 1.741 43.797 42.059 -0.005 0.000 1.449 74 L HN -0.123 nan 8.230 nan 0.000 0.411 75 I N 0.983 121.545 120.570 -0.014 0.000 2.498 75 I HA 0.687 4.856 4.170 -0.000 0.000 0.290 75 I C -0.536 175.567 176.117 -0.024 0.000 1.032 75 I CA -0.532 60.757 61.300 -0.019 0.000 1.073 75 I CB 2.138 40.120 38.000 -0.031 0.000 1.251 75 I HN 0.727 nan 8.210 nan 0.000 0.426 76 S N 6.895 122.583 115.700 -0.020 0.000 2.707 76 S HA 0.569 5.039 4.470 -0.000 0.000 0.303 76 S C -2.726 171.863 174.600 -0.020 0.000 1.132 76 S CA -1.425 56.763 58.200 -0.020 0.000 1.046 76 S CB 1.490 64.681 63.200 -0.014 0.000 1.004 76 S HN 0.195 nan 8.310 nan 0.000 0.483 77 P HA 0.264 nan 4.420 nan 0.000 0.271 77 P C -0.665 176.627 177.300 -0.014 0.000 1.220 77 P CA -0.188 62.900 63.100 -0.022 0.000 0.768 77 P CB 0.486 32.169 31.700 -0.028 0.000 0.848 78 L N 0.000 121.217 121.223 -0.010 0.000 2.949 78 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 78 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 78 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502