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 1xnq_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 0.000 177.315 177.300 0.026 0.000 1.155 2 P CA 0.000 63.112 63.100 0.020 0.000 0.800 2 P CB 0.000 31.709 31.700 0.015 0.000 0.726 3 R N 0.138 120.652 120.500 0.023 0.000 3.006 3 R HA 0.846 5.186 4.340 0.000 0.000 0.261 3 R C -0.577 175.737 176.300 0.023 0.000 1.113 3 R CA -0.640 55.477 56.100 0.028 0.000 0.973 3 R CB 1.096 31.415 30.300 0.032 0.000 1.341 3 R HN 0.724 nan 8.270 nan 0.000 0.437 4 S N -0.733 114.983 115.700 0.027 0.000 2.806 4 S HA 0.573 5.043 4.470 0.000 0.000 0.306 4 S C -0.462 174.157 174.600 0.033 0.000 1.167 4 S CA -0.812 57.402 58.200 0.024 0.000 0.847 4 S CB 1.384 64.594 63.200 0.017 0.000 1.216 4 S HN 0.631 nan 8.310 nan 0.000 0.532 5 L N 0.626 121.869 121.223 0.033 0.000 3.472 5 L HA -0.206 4.134 4.340 0.000 0.000 0.596 5 L C 0.866 177.760 176.870 0.041 0.000 1.310 5 L CA -0.007 54.861 54.840 0.047 0.000 0.966 5 L CB -1.195 40.907 42.059 0.072 0.000 1.626 5 L HN 0.927 nan 8.230 nan 0.000 0.865 6 K N 0.950 121.368 120.400 0.031 0.000 2.066 6 K HA -0.205 4.115 4.320 0.000 0.000 0.221 6 K C 0.788 177.404 176.600 0.026 0.000 1.056 6 K CA 2.384 58.686 56.287 0.025 0.000 0.950 6 K CB -0.255 32.257 32.500 0.021 0.000 0.726 6 K HN 0.695 nan 8.250 nan 0.000 0.456 7 K N -1.046 119.372 120.400 0.030 0.000 2.640 7 K HA 0.557 4.877 4.320 0.000 0.000 0.245 7 K C -0.536 176.086 176.600 0.036 0.000 0.962 7 K CA -0.338 55.966 56.287 0.028 0.000 0.896 7 K CB 1.289 33.802 32.500 0.022 0.000 1.147 7 K HN 0.306 nan 8.250 nan 0.000 0.445 8 G N 2.051 110.874 108.800 0.039 0.000 2.565 8 G HA2 -0.086 3.874 3.960 0.000 0.000 0.229 8 G HA3 -0.086 3.874 3.960 0.000 0.000 0.229 8 G C -0.449 174.494 174.900 0.072 0.000 1.242 8 G CA -0.795 44.333 45.100 0.046 0.000 1.055 8 G HN 0.411 nan 8.290 nan 0.000 0.604 9 V N 0.888 120.836 119.914 0.057 0.000 2.814 9 V HA 0.275 4.395 4.120 0.000 0.000 0.307 9 V C 0.803 176.965 176.094 0.112 0.000 1.089 9 V CA 0.661 63.011 62.300 0.083 0.000 1.212 9 V CB 0.852 32.704 31.823 0.047 0.000 0.912 9 V HN 0.567 nan 8.190 nan 0.000 0.497 10 F N 4.773 124.733 119.950 0.017 0.000 2.443 10 F HA 0.688 5.215 4.527 0.000 0.000 0.335 10 F C -0.312 175.497 175.800 0.016 0.000 1.104 10 F CA -0.367 57.645 58.000 0.019 0.000 1.013 10 F CB 1.503 40.519 39.000 0.027 0.000 1.136 10 F HN 0.210 nan 8.300 nan 0.000 0.470 11 V N 5.197 124.835 119.914 -0.459 0.000 2.624 11 V HA 0.112 4.232 4.120 0.000 0.000 0.294 11 V C -1.001 174.803 176.094 -0.483 0.000 1.077 11 V CA -1.159 61.008 62.300 -0.222 0.000 0.905 11 V CB 1.494 33.231 31.823 -0.143 0.000 1.025 11 V HN 0.659 nan 8.190 nan 0.000 0.440 12 D N 4.285 124.575 120.400 -0.183 0.000 2.531 12 D HA -0.029 4.611 4.640 0.000 0.000 0.239 12 D C 1.087 177.200 176.300 -0.310 0.000 1.144 12 D CA 0.517 54.419 54.000 -0.164 0.000 0.869 12 D CB 1.362 42.208 40.800 0.076 0.000 1.160 12 D HN 0.803 nan 8.370 nan 0.000 0.484 13 D N 3.782 124.064 120.400 -0.196 0.000 2.137 13 D HA -0.310 4.330 4.640 0.000 0.000 0.189 13 D C 1.587 177.819 176.300 -0.115 0.000 0.998 13 D CA 1.631 55.555 54.000 -0.126 0.000 0.839 13 D CB -0.766 40.016 40.800 -0.030 0.000 0.962 13 D HN 0.711 nan 8.370 nan 0.000 0.446 14 H N 1.716 120.789 119.070 0.006 0.000 2.444 14 H HA -0.168 4.388 4.556 0.000 0.000 0.294 14 H C 2.376 177.711 175.328 0.012 0.000 1.125 14 H CA 2.002 58.060 56.048 0.017 0.000 1.230 14 H CB -0.686 29.102 29.762 0.043 0.000 1.361 14 H HN 0.423 nan 8.280 nan 0.000 0.508 15 L N -0.633 120.367 121.223 -0.373 0.000 2.253 15 L HA 0.151 4.491 4.340 0.000 0.000 0.205 15 L C 2.462 179.244 176.870 -0.147 0.000 1.078 15 L CA 0.824 55.545 54.840 -0.197 0.000 0.805 15 L CB -1.109 40.816 42.059 -0.223 0.000 0.963 15 L HN 0.154 nan 8.230 nan 0.000 0.459 16 L N 0.345 121.463 121.223 -0.174 0.000 2.189 16 L HA -0.145 4.195 4.340 0.000 0.000 0.214 16 L C 2.117 178.940 176.870 -0.078 0.000 1.097 16 L CA 1.853 56.622 54.840 -0.120 0.000 0.764 16 L CB -0.639 41.335 42.059 -0.142 0.000 0.900 16 L HN 0.519 nan 8.230 nan 0.000 0.436 17 E N -0.968 119.193 120.200 -0.065 0.000 2.110 17 E HA -0.115 4.235 4.350 0.000 0.000 0.193 17 E C 1.951 178.529 176.600 -0.035 0.000 0.950 17 E CA 0.369 56.747 56.400 -0.037 0.000 0.840 17 E CB -0.202 29.487 29.700 -0.017 0.000 0.809 17 E HN 0.378 nan 8.360 nan 0.000 0.465 18 K N 1.480 121.860 120.400 -0.033 0.000 2.218 18 K HA -0.154 4.166 4.320 0.000 0.000 0.205 18 K C 2.078 178.625 176.600 -0.089 0.000 1.046 18 K CA 0.888 57.151 56.287 -0.040 0.000 0.933 18 K CB 0.006 32.495 32.500 -0.018 0.000 0.728 18 K HN 0.025 nan 8.250 nan 0.000 0.454 19 V N 1.424 121.275 119.914 -0.105 0.000 2.346 19 V HA -0.181 3.939 4.120 0.000 0.000 0.244 19 V C 2.019 178.081 176.094 -0.055 0.000 1.037 19 V CA 1.537 63.743 62.300 -0.157 0.000 1.029 19 V CB -0.218 31.537 31.823 -0.114 0.000 0.663 19 V HN 0.429 nan 8.190 nan 0.000 0.454 20 L N -0.200 121.011 121.223 -0.020 0.000 2.093 20 L HA -0.044 4.296 4.340 0.000 0.000 0.208 20 L C 2.209 179.085 176.870 0.009 0.000 1.085 20 L CA 2.057 56.903 54.840 0.010 0.000 0.755 20 L CB -1.714 40.342 42.059 -0.004 0.000 0.904 20 L HN 0.344 nan 8.230 nan 0.000 0.435 21 E N 0.653 120.847 120.200 -0.010 0.000 2.209 21 E HA -0.166 4.184 4.350 0.000 0.000 0.196 21 E C 2.278 178.878 176.600 0.001 0.000 0.993 21 E CA 1.366 57.762 56.400 -0.007 0.000 0.819 21 E CB -0.349 29.342 29.700 -0.015 0.000 0.745 21 E HN 0.582 nan 8.360 nan 0.000 0.477 22 L N 0.939 122.161 121.223 -0.001 0.000 2.156 22 L HA -0.073 4.267 4.340 0.000 0.000 0.208 22 L C 1.250 178.172 176.870 0.086 0.000 1.095 22 L CA 0.418 55.277 54.840 0.031 0.000 0.770 22 L CB -0.203 41.851 42.059 -0.007 0.000 0.914 22 L HN 0.054 nan 8.230 nan 0.000 0.439 23 N N 1.015 119.773 118.700 0.097 0.000 2.542 23 N HA 0.104 4.844 4.740 0.000 0.000 0.234 23 N C 0.344 175.873 175.510 0.032 0.000 1.257 23 N CA 0.435 53.529 53.050 0.073 0.000 0.883 23 N CB 0.487 39.018 38.487 0.073 0.000 1.197 23 N HN 0.201 nan 8.380 nan 0.000 0.488 24 A N 0.373 123.209 122.820 0.026 0.000 2.758 24 A HA 0.234 4.554 4.320 0.000 0.000 0.223 24 A C 0.923 178.513 177.584 0.010 0.000 0.877 24 A CA -0.425 51.620 52.037 0.013 0.000 1.152 24 A CB 0.284 19.289 19.000 0.008 0.000 1.239 24 A HN 0.339 nan 8.150 nan 0.000 0.470 25 K N -2.694 117.714 120.400 0.013 0.000 1.480 25 K HA 0.336 4.656 4.320 0.000 0.000 0.089 25 K C 0.579 177.186 176.600 0.012 0.000 2.329 25 K CA 0.415 56.708 56.287 0.009 0.000 1.050 25 K CB -0.707 31.798 32.500 0.008 0.000 2.578 25 K HN 1.799 nan 8.250 nan 0.000 0.366 26 G N 0.560 109.374 108.800 0.023 0.000 2.362 26 G HA2 0.111 4.071 3.960 0.000 0.000 0.288 26 G HA3 0.111 4.071 3.960 0.000 0.000 0.288 26 G C -1.282 173.652 174.900 0.057 0.000 1.305 26 G CA -0.317 44.797 45.100 0.023 0.000 0.910 26 G HN 0.003 nan 8.290 nan 0.000 0.518 27 E N 0.154 120.382 120.200 0.047 0.000 4.521 27 E HA 0.464 4.814 4.350 0.000 0.000 0.562 27 E C 0.669 177.313 176.600 0.073 0.000 1.127 27 E CA 0.426 56.885 56.400 0.098 0.000 3.733 27 E CB 0.204 29.924 29.700 0.034 0.000 1.950 27 E HN 0.681 nan 8.360 nan 0.000 0.434 28 K N -1.198 119.228 120.400 0.043 0.000 2.743 28 K HA 0.270 4.590 4.320 0.000 0.000 0.293 28 K C -1.260 175.328 176.600 -0.019 0.000 0.874 28 K CA -0.454 55.832 56.287 -0.002 0.000 0.675 28 K CB 0.764 33.245 32.500 -0.033 0.000 1.317 28 K HN 0.126 nan 8.250 nan 0.000 0.354 29 R N 1.818 122.297 120.500 -0.035 0.000 2.545 29 R HA 0.456 4.796 4.340 0.000 0.000 0.289 29 R C -0.987 175.280 176.300 -0.055 0.000 1.327 29 R CA -0.526 55.550 56.100 -0.041 0.000 1.040 29 R CB 0.634 30.917 30.300 -0.028 0.000 1.176 29 R HN 0.570 nan 8.270 nan 0.000 0.518 30 L N 2.831 124.013 121.223 -0.068 0.000 0.585 30 L HA -0.244 4.096 4.340 0.000 0.000 0.356 30 L C -0.710 176.102 176.870 -0.098 0.000 0.973 30 L CA 0.418 55.210 54.840 -0.080 0.000 1.223 30 L CB -0.347 41.669 42.059 -0.072 0.000 0.012 30 L HN 0.598 nan 8.230 nan 0.000 0.091 31 I N 0.931 121.434 120.570 -0.111 0.000 2.602 31 I HA 0.161 4.331 4.170 0.000 0.000 0.274 31 I C -0.299 175.739 176.117 -0.132 0.000 1.191 31 I CA -0.710 60.523 61.300 -0.112 0.000 1.068 31 I CB 1.396 39.325 38.000 -0.120 0.000 1.274 31 I HN 0.486 nan 8.210 nan 0.000 0.485 32 K N 4.174 124.456 120.400 -0.197 0.000 2.453 32 K HA 0.251 4.571 4.320 0.000 0.000 0.280 32 K C 0.340 176.838 176.600 -0.169 0.000 1.045 32 K CA 0.255 56.302 56.287 -0.399 0.000 1.059 32 K CB 0.579 32.791 32.500 -0.479 0.000 0.901 32 K HN 0.495 nan 8.250 nan 0.000 0.475 33 T N 1.444 115.876 114.554 -0.204 0.000 2.910 33 T HA 0.491 4.841 4.350 0.000 0.000 0.287 33 T C 0.211 174.852 174.700 -0.099 0.000 1.050 33 T CA -0.651 61.476 62.100 0.046 0.000 1.011 33 T CB 1.463 70.379 68.868 0.080 0.000 1.195 33 T HN 0.634 nan 8.240 nan 0.000 0.540 34 W N 0.685 122.133 121.300 0.247 0.000 1.197 34 W HA 0.283 4.943 4.660 0.000 0.000 0.197 34 W C 0.513 177.168 176.519 0.227 0.000 0.758 34 W CA -0.366 57.108 57.345 0.214 0.000 1.092 34 W CB 0.365 29.887 29.460 0.103 0.000 0.854 34 W HN 0.580 nan 8.180 nan 0.000 0.413 35 S N 1.393 117.328 115.700 0.392 0.000 2.078 35 S HA 0.183 4.653 4.470 0.000 0.000 0.168 35 S C 1.332 176.063 174.600 0.219 0.000 1.542 35 S CA -0.512 57.885 58.200 0.329 0.000 1.223 35 S CB -0.079 63.343 63.200 0.371 0.000 1.152 35 S HN 0.309 nan 8.310 nan 0.000 0.452 36 R N 1.140 121.752 120.500 0.187 0.000 2.237 36 R HA 0.094 4.434 4.340 0.000 0.000 0.219 36 R C 1.670 178.057 176.300 0.145 0.000 1.080 36 R CA 0.299 56.489 56.100 0.150 0.000 0.995 36 R CB -0.252 30.121 30.300 0.122 0.000 0.875 36 R HN 0.238 nan 8.270 nan 0.000 0.462 37 R N 1.752 122.338 120.500 0.143 0.000 2.159 37 R HA -0.042 4.298 4.340 0.000 0.000 0.237 37 R C 0.985 177.384 176.300 0.166 0.000 1.131 37 R CA 1.279 57.434 56.100 0.092 0.000 0.982 37 R CB -0.558 29.762 30.300 0.034 0.000 0.868 37 R HN 0.418 nan 8.270 nan 0.000 0.453 38 S N 0.595 116.449 115.700 0.257 0.000 2.564 38 S HA 0.150 4.620 4.470 0.000 0.000 0.278 38 S C 0.223 174.950 174.600 0.211 0.000 1.333 38 S CA -0.568 57.819 58.200 0.310 0.000 1.048 38 S CB 1.396 64.705 63.200 0.181 0.000 0.900 38 S HN 0.027 nan 8.310 nan 0.000 0.505 39 T N 2.671 117.350 114.554 0.209 0.000 2.849 39 T HA 0.389 4.739 4.350 0.000 0.000 0.284 39 T C 0.261 175.017 174.700 0.093 0.000 1.004 39 T CA -0.463 61.725 62.100 0.147 0.000 1.021 39 T CB 0.180 69.125 68.868 0.129 0.000 1.013 39 T HN 0.612 nan 8.240 nan 0.000 0.527 40 I N 2.449 123.064 120.570 0.076 0.000 2.321 40 I HA 0.349 4.519 4.170 0.000 0.000 0.291 40 I C 0.235 176.361 176.117 0.014 0.000 0.998 40 I CA -0.830 60.490 61.300 0.034 0.000 1.227 40 I CB 1.069 39.078 38.000 0.016 0.000 1.368 40 I HN 0.344 nan 8.210 nan 0.000 0.466 41 V N 4.155 124.072 119.914 0.005 0.000 2.834 41 V HA 0.473 4.593 4.120 0.000 0.000 0.313 41 V C -2.082 174.010 176.094 -0.002 0.000 1.060 41 V CA -1.756 60.543 62.300 -0.002 0.000 0.989 41 V CB 1.128 32.945 31.823 -0.010 0.000 1.041 41 V HN 0.440 nan 8.190 nan 0.000 0.459 42 P HA -0.246 nan 4.420 nan 0.000 0.216 42 P C 1.595 178.891 177.300 -0.007 0.000 1.167 42 P CA 2.349 65.444 63.100 -0.008 0.000 0.914 42 P CB 0.002 31.695 31.700 -0.011 0.000 0.793 43 E N -0.491 119.709 120.200 0.000 0.000 2.208 43 E HA -0.237 4.113 4.350 0.000 0.000 0.202 43 E C 1.883 178.517 176.600 0.055 0.000 1.014 43 E CA 1.491 57.900 56.400 0.014 0.000 0.819 43 E CB -1.410 28.305 29.700 0.024 0.000 0.735 43 E HN 0.380 nan 8.360 nan 0.000 0.469 44 M N 1.107 120.748 119.600 0.068 0.000 2.296 44 M HA -0.044 4.436 4.480 0.000 0.000 0.265 44 M C 0.805 177.151 176.300 0.077 0.000 1.064 44 M CA 0.393 55.775 55.300 0.137 0.000 1.109 44 M CB -0.150 32.481 32.600 0.052 0.000 1.396 44 M HN -0.151 nan 8.290 nan 0.000 0.430 45 V N 0.884 120.794 119.914 -0.006 0.000 3.239 45 V HA -0.064 4.056 4.120 0.000 0.000 0.297 45 V C 1.571 177.590 176.094 -0.124 0.000 1.206 45 V CA 1.389 63.667 62.300 -0.037 0.000 1.325 45 V CB -0.192 31.613 31.823 -0.031 0.000 0.981 45 V HN 0.812 nan 8.190 nan 0.000 0.513 46 G N 1.552 110.311 108.800 -0.068 0.000 2.609 46 G HA2 -0.276 3.684 3.960 0.000 0.000 0.235 46 G HA3 -0.276 3.684 3.960 0.000 0.000 0.235 46 G C 0.491 175.251 174.900 -0.233 0.000 1.177 46 G CA 0.527 45.550 45.100 -0.129 0.000 0.707 46 G HN 0.808 nan 8.290 nan 0.000 0.513 47 H N 0.617 119.602 119.070 -0.142 0.000 2.214 47 H HA 0.436 4.992 4.556 0.000 0.000 0.368 47 H C 0.274 175.412 175.328 -0.317 0.000 2.080 47 H CA 1.347 57.282 56.048 -0.189 0.000 1.389 47 H CB -0.081 29.608 29.762 -0.123 0.000 1.590 47 H HN 0.265 nan 8.280 nan 0.000 0.516 48 T N 1.554 116.057 114.554 -0.085 0.000 3.223 48 T HA 0.307 4.657 4.350 0.000 0.000 0.334 48 T C 0.190 174.830 174.700 -0.100 0.000 0.940 48 T CA -0.455 61.535 62.100 -0.184 0.000 1.272 48 T CB -0.006 68.710 68.868 -0.254 0.000 0.982 48 T HN 0.256 nan 8.240 nan 0.000 0.512 49 I N 2.082 122.607 120.570 -0.075 0.000 2.396 49 I HA 0.608 4.778 4.170 0.000 0.000 0.292 49 I C 0.681 176.776 176.117 -0.037 0.000 0.999 49 I CA -0.865 60.396 61.300 -0.065 0.000 1.310 49 I CB 1.259 39.225 38.000 -0.057 0.000 1.404 49 I HN 0.550 nan 8.210 nan 0.000 0.496 50 A N 7.103 129.898 122.820 -0.041 0.000 2.444 50 A HA 0.550 4.870 4.320 0.000 0.000 0.332 50 A C -0.212 177.400 177.584 0.046 0.000 1.430 50 A CA -0.480 51.558 52.037 0.001 0.000 0.975 50 A CB -0.055 18.927 19.000 -0.030 0.000 1.147 50 A HN 0.478 nan 8.150 nan 0.000 0.524 51 V N 2.306 122.254 119.914 0.056 0.000 2.775 51 V HA 0.094 4.214 4.120 0.000 0.000 0.299 51 V C 0.146 176.265 176.094 0.042 0.000 1.062 51 V CA -0.214 62.119 62.300 0.056 0.000 1.063 51 V CB 0.509 32.376 31.823 0.072 0.000 0.994 51 V HN 0.723 nan 8.190 nan 0.000 0.483 52 Y N 3.888 124.037 120.300 -0.252 0.000 2.335 52 Y HA 0.371 4.921 4.550 0.000 0.000 0.323 52 Y C 0.922 176.698 175.900 -0.207 0.000 1.224 52 Y CA -1.119 56.701 58.100 -0.466 0.000 1.241 52 Y CB 1.371 39.292 38.460 -0.899 0.000 1.235 52 Y HN 0.786 nan 8.280 nan 0.000 0.492 53 N N 0.721 119.021 118.700 -0.666 0.000 2.159 53 N HA 0.287 5.027 4.740 0.000 0.000 0.217 53 N C 0.653 175.830 175.510 -0.554 0.000 1.223 53 N CA 0.350 53.141 53.050 -0.433 0.000 0.896 53 N CB 1.169 39.495 38.487 -0.269 0.000 1.064 53 N HN 0.875 nan 8.380 nan 0.000 0.518 54 G N 0.029 108.116 108.800 -1.189 0.000 2.211 54 G HA2 -0.275 3.685 3.960 0.000 0.000 0.201 54 G HA3 -0.275 3.685 3.960 0.000 0.000 0.201 54 G C 0.540 175.094 174.900 -0.577 0.000 0.997 54 G CA 0.381 45.082 45.100 -0.665 0.000 0.652 54 G HN 0.507 nan 8.290 nan 0.000 0.500 55 K N -1.507 118.399 120.400 -0.823 0.000 2.826 55 K HA 0.255 4.575 4.320 0.000 0.000 0.195 55 K C 0.187 176.731 176.600 -0.092 0.000 1.516 55 K CA 0.172 56.312 56.287 -0.246 0.000 1.213 55 K CB 0.294 32.710 32.500 -0.140 0.000 1.762 55 K HN 0.204 nan 8.250 nan 0.000 0.583 56 Q N -0.039 119.600 119.800 -0.269 0.000 2.552 56 Q HA 0.290 4.630 4.340 0.000 0.000 0.289 56 Q C -1.083 174.867 176.000 -0.083 0.000 1.097 56 Q CA -0.557 55.220 55.803 -0.044 0.000 0.812 56 Q CB 1.383 30.108 28.738 -0.021 0.000 1.460 56 Q HN 0.264 nan 8.270 nan 0.000 0.452 57 H N 0.662 119.800 119.070 0.113 0.000 2.700 57 H HA 0.270 4.826 4.556 0.000 0.000 0.269 57 H C -0.502 174.825 175.328 -0.002 0.000 1.222 57 H CA -0.271 55.798 56.048 0.035 0.000 1.254 57 H CB 0.394 30.130 29.762 -0.043 0.000 1.413 57 H HN 0.139 nan 8.280 nan 0.000 0.507 58 V N 6.740 126.694 119.914 0.067 0.000 2.452 58 V HA -0.025 4.095 4.120 0.000 0.000 0.286 58 V C -1.664 174.470 176.094 0.068 0.000 0.995 58 V CA -0.782 61.551 62.300 0.055 0.000 1.116 58 V CB 0.090 31.937 31.823 0.041 0.000 0.954 58 V HN 0.527 nan 8.190 nan 0.000 0.473 59 P HA 0.151 nan 4.420 nan 0.000 0.263 59 P C -0.287 177.054 177.300 0.068 0.000 1.601 59 P CA 0.061 63.192 63.100 0.051 0.000 1.161 59 P CB 0.499 32.227 31.700 0.048 0.000 1.730 60 V N 5.016 124.965 119.914 0.058 0.000 2.583 60 V HA 0.055 4.175 4.120 0.000 0.000 0.287 60 V C 0.152 176.287 176.094 0.069 0.000 1.051 60 V CA -0.234 62.106 62.300 0.067 0.000 1.010 60 V CB 0.453 32.287 31.823 0.019 0.000 0.988 60 V HN 0.361 nan 8.190 nan 0.000 0.478 61 Y N 5.672 125.948 120.300 -0.039 0.000 2.491 61 Y HA 0.502 5.052 4.550 0.000 0.000 0.334 61 Y C -0.134 175.716 175.900 -0.083 0.000 0.969 61 Y CA -1.819 56.258 58.100 -0.038 0.000 1.241 61 Y CB 0.867 39.319 38.460 -0.012 0.000 1.105 61 Y HN 0.614 nan 8.280 nan 0.000 0.503 62 I N 5.478 126.125 120.570 0.129 0.000 2.710 62 I HA 0.191 4.361 4.170 0.000 0.000 0.286 62 I C -0.207 176.022 176.117 0.185 0.000 1.181 62 I CA 1.025 62.357 61.300 0.053 0.000 1.430 62 I CB 0.322 38.313 38.000 -0.015 0.000 1.367 62 I HN 0.701 nan 8.210 nan 0.000 0.577 63 T N 5.502 120.102 114.554 0.076 0.000 2.864 63 T HA 0.198 4.548 4.350 0.000 0.000 0.299 63 T C 0.511 175.231 174.700 0.034 0.000 1.166 63 T CA -0.329 61.816 62.100 0.075 0.000 1.007 63 T CB 1.604 70.496 68.868 0.041 0.000 1.219 63 T HN 0.585 nan 8.240 nan 0.000 0.506 64 E N 1.145 121.362 120.200 0.029 0.000 2.204 64 E HA -0.122 4.228 4.350 0.000 0.000 0.195 64 E C 1.673 178.290 176.600 0.028 0.000 0.990 64 E CA 1.457 57.868 56.400 0.018 0.000 0.821 64 E CB -0.067 29.640 29.700 0.012 0.000 0.750 64 E HN 0.429 nan 8.360 nan 0.000 0.477 65 N N 0.290 119.015 118.700 0.042 0.000 2.120 65 N HA -0.137 4.603 4.740 0.000 0.000 0.188 65 N C 1.303 176.885 175.510 0.119 0.000 1.024 65 N CA 1.590 54.681 53.050 0.068 0.000 0.852 65 N CB -0.280 38.249 38.487 0.070 0.000 1.003 65 N HN 0.469 nan 8.380 nan 0.000 0.424 66 M N -0.394 119.286 119.600 0.134 0.000 2.859 66 M HA 0.319 4.799 4.480 0.000 0.000 0.297 66 M C -0.697 175.670 176.300 0.113 0.000 1.268 66 M CA -0.092 55.357 55.300 0.249 0.000 1.003 66 M CB 0.146 32.905 32.600 0.265 0.000 1.308 66 M HN -0.359 nan 8.290 nan 0.000 0.502 67 V N 2.124 122.057 119.914 0.032 0.000 2.338 67 V HA 0.592 4.712 4.120 0.000 0.000 0.255 67 V C 0.996 177.054 176.094 -0.061 0.000 1.082 67 V CA 0.574 62.868 62.300 -0.009 0.000 0.951 67 V CB 0.001 31.818 31.823 -0.010 0.000 1.102 67 V HN 0.922 nan 8.190 nan 0.000 0.489 68 G N 3.205 111.970 108.800 -0.058 0.000 3.302 68 G HA2 -0.099 3.861 3.960 0.000 0.000 0.216 68 G HA3 -0.099 3.861 3.960 0.000 0.000 0.216 68 G C 0.135 174.992 174.900 -0.072 0.000 1.008 68 G CA -0.619 44.415 45.100 -0.110 0.000 0.852 68 G HN 0.559 nan 8.290 nan 0.000 0.485 69 H N 1.752 120.922 119.070 0.166 0.000 2.551 69 H HA 0.460 5.016 4.556 0.000 0.000 0.358 69 H C 0.221 175.700 175.328 0.252 0.000 1.151 69 H CA 0.017 56.201 56.048 0.227 0.000 1.374 69 H CB 0.966 30.949 29.762 0.369 0.000 1.473 69 H HN 0.043 nan 8.280 nan 0.000 0.574 70 K N 2.243 122.854 120.400 0.352 0.000 2.295 70 K HA 0.023 4.343 4.320 0.000 0.000 0.270 70 K C 1.330 178.147 176.600 0.361 0.000 1.011 70 K CA -0.484 55.963 56.287 0.267 0.000 0.953 70 K CB 0.614 33.224 32.500 0.183 0.000 0.956 70 K HN 0.346 nan 8.250 nan 0.000 0.477 71 L N 1.811 123.189 121.223 0.259 0.000 2.127 71 L HA -0.157 4.183 4.340 0.000 0.000 0.211 71 L C 2.239 179.320 176.870 0.352 0.000 1.089 71 L CA 2.236 57.234 54.840 0.263 0.000 0.757 71 L CB -1.045 41.091 42.059 0.129 0.000 0.899 71 L HN 0.957 nan 8.230 nan 0.000 0.434 72 G N -0.535 108.401 108.800 0.226 0.000 2.475 72 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 72 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 72 G C 1.324 176.287 174.900 0.105 0.000 1.125 72 G CA 0.660 45.847 45.100 0.145 0.000 0.755 72 G HN 0.545 nan 8.290 nan 0.000 0.565 73 E N -0.478 119.773 120.200 0.084 0.000 2.533 73 E HA 0.006 4.356 4.350 0.000 0.000 0.203 73 E C 0.642 176.877 176.600 -0.609 0.000 1.101 73 E CA 0.257 56.495 56.400 -0.270 0.000 0.894 73 E CB -0.132 29.306 29.700 -0.437 0.000 0.843 73 E HN 0.652 nan 8.360 nan 0.000 0.552 74 F N -0.799 119.151 119.950 0.000 0.000 2.817 74 F HA 0.312 4.839 4.527 0.000 0.000 0.333 74 F C 0.773 176.574 175.800 0.000 0.000 1.085 74 F CA -0.483 57.519 58.000 0.004 0.000 1.170 74 F CB 0.804 39.820 39.000 0.028 0.000 1.066 74 F HN -0.158 nan 8.300 nan 0.000 0.564 75 A N 2.791 125.693 122.820 0.136 0.000 2.801 75 A HA 0.472 4.792 4.320 0.000 0.000 0.344 75 A C -2.378 175.204 177.584 -0.004 0.000 1.322 75 A CA -1.479 50.592 52.037 0.057 0.000 0.913 75 A CB -0.748 18.277 19.000 0.043 0.000 1.140 75 A HN -0.094 nan 8.150 nan 0.000 0.487 76 P HA -0.085 nan 4.420 nan 0.000 0.255 76 P C 0.964 178.236 177.300 -0.046 0.000 1.173 76 P CA 0.703 63.783 63.100 -0.034 0.000 0.780 76 P CB 0.851 32.537 31.700 -0.023 0.000 0.758 77 T N 3.826 118.349 114.554 -0.050 0.000 2.737 77 T HA -0.067 4.283 4.350 0.000 0.000 0.265 77 T C 0.895 175.566 174.700 -0.049 0.000 1.038 77 T CA 0.957 63.019 62.100 -0.062 0.000 1.144 77 T CB 0.005 68.842 68.868 -0.053 0.000 0.866 77 T HN 0.392 nan 8.240 nan 0.000 0.434 78 R N 0.998 121.482 120.500 -0.025 0.000 2.536 78 R HA 0.466 4.806 4.340 0.000 0.000 0.279 78 R C -0.535 175.778 176.300 0.022 0.000 1.001 78 R CA -0.361 55.738 56.100 -0.002 0.000 1.027 78 R CB 1.216 31.520 30.300 0.007 0.000 1.096 78 R HN 0.095 nan 8.270 nan 0.000 0.502 79 T N 2.467 117.041 114.554 0.033 0.000 3.336 79 T HA 0.088 4.438 4.350 0.000 0.000 0.384 79 T C -1.050 173.696 174.700 0.077 0.000 1.704 79 T CA -0.369 61.752 62.100 0.035 0.000 1.334 79 T CB -0.447 68.424 68.868 0.005 0.000 1.131 79 T HN 0.336 nan 8.240 nan 0.000 0.684 80 Y N 4.465 124.750 120.300 -0.025 0.000 2.316 80 Y HA 0.483 5.033 4.550 0.000 0.000 0.331 80 Y C 0.881 176.770 175.900 -0.018 0.000 1.083 80 Y CA -1.330 56.757 58.100 -0.021 0.000 1.206 80 Y CB 0.515 38.962 38.460 -0.023 0.000 1.195 80 Y HN 0.574 nan 8.280 nan 0.000 0.497 81 R N 0.000 120.053 120.500 -0.744 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.699 56.100 -0.669 0.000 0.921 81 R CB 0.000 29.637 30.300 -1.105 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535