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 2wj7_1_D DATA FIRST_RESID 14 DATA SEQUENCE VNLDVKHFSP EELKVKVLGD VIEVHGKHEE RQDEHGFISR EFHRKYRIPA DATA SEQUENCE DVDPLTITSS LSSDGVLTVN G 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 14 V HA 0.000 nan 4.120 nan 0.000 0.000 14 V C 0.000 176.026 176.094 -0.113 0.000 0.000 14 V CA 0.000 62.186 62.300 -0.190 0.000 0.000 14 V CB 0.000 31.545 31.823 -0.463 0.000 0.000 15 N N 3.787 122.455 118.700 -0.053 0.000 2.417 15 N HA 0.862 5.602 4.740 0.000 0.000 0.300 15 N C -1.546 173.978 175.510 0.025 0.000 1.102 15 N CA -0.641 52.404 53.050 -0.009 0.000 0.886 15 N CB 2.532 41.016 38.487 -0.006 0.000 1.203 15 N HN 0.334 nan 8.380 nan 0.000 0.496 16 L N 0.941 122.190 121.223 0.043 0.000 2.422 16 L HA 0.225 4.565 4.340 0.000 0.000 0.264 16 L C -0.573 176.323 176.870 0.043 0.000 0.984 16 L CA -0.618 54.253 54.840 0.051 0.000 0.819 16 L CB 1.729 43.839 42.059 0.084 0.000 1.330 16 L HN 0.471 nan 8.230 nan 0.000 0.410 17 D N 1.131 121.545 120.400 0.023 0.000 2.365 17 D HA 0.362 5.002 4.640 0.000 0.000 0.237 17 D C 0.300 176.647 176.300 0.077 0.000 1.190 17 D CA -0.085 53.933 54.000 0.030 0.000 0.867 17 D CB 0.953 41.757 40.800 0.007 0.000 1.050 17 D HN 0.314 nan 8.370 nan 0.000 0.491 18 V N 0.538 120.534 119.914 0.137 0.000 2.988 18 V HA 0.366 4.486 4.120 0.000 0.000 0.356 18 V C 1.902 178.165 176.094 0.281 0.000 1.380 18 V CA 0.050 62.543 62.300 0.322 0.000 1.184 18 V CB -0.409 31.608 31.823 0.322 0.000 1.204 18 V HN 0.375 nan 8.190 nan 0.000 0.530 19 K N -0.429 120.007 120.400 0.060 0.000 2.366 19 K HA -0.217 4.103 4.320 0.000 0.000 0.202 19 K C 1.535 178.021 176.600 -0.190 0.000 1.045 19 K CA 2.370 58.598 56.287 -0.099 0.000 0.934 19 K CB -1.344 31.020 32.500 -0.227 0.000 0.746 19 K HN 0.903 nan 8.250 nan 0.000 0.470 20 H N -2.351 116.679 119.070 -0.066 0.000 2.575 20 H HA 0.341 4.897 4.556 0.000 0.000 0.267 20 H C -0.526 174.532 175.328 -0.449 0.000 0.966 20 H CA -0.228 55.635 56.048 -0.307 0.000 1.165 20 H CB 0.263 29.749 29.762 -0.459 0.000 1.433 20 H HN 0.420 nan 8.280 nan 0.000 0.544 21 F N 1.102 121.168 119.950 0.194 0.000 2.444 21 F HA 0.269 4.796 4.527 0.000 0.000 0.342 21 F C 0.500 176.345 175.800 0.075 0.000 1.121 21 F CA -1.308 56.786 58.000 0.157 0.000 0.997 21 F CB 1.276 40.394 39.000 0.197 0.000 1.130 21 F HN -0.091 nan 8.300 nan 0.000 0.454 22 S N 2.842 118.661 115.700 0.199 0.000 2.592 22 S HA 0.309 4.779 4.470 0.000 0.000 0.271 22 S C -2.004 172.677 174.600 0.134 0.000 1.326 22 S CA -1.046 57.227 58.200 0.122 0.000 1.024 22 S CB 1.445 64.683 63.200 0.063 0.000 0.921 22 S HN 0.381 nan 8.310 nan 0.000 0.527 23 P HA -0.019 nan 4.420 nan 0.000 0.216 23 P C 1.732 179.067 177.300 0.058 0.000 1.150 23 P CA 2.154 65.297 63.100 0.072 0.000 0.843 23 P CB -0.348 31.382 31.700 0.050 0.000 0.787 24 E N 0.374 120.606 120.200 0.055 0.000 2.331 24 E HA -0.237 4.113 4.350 0.000 0.000 0.199 24 E C 1.579 178.211 176.600 0.053 0.000 1.008 24 E CA 1.333 57.761 56.400 0.046 0.000 0.843 24 E CB -1.394 28.331 29.700 0.042 0.000 0.761 24 E HN 0.516 nan 8.360 nan 0.000 0.507 25 E N -1.216 119.035 120.200 0.085 0.000 2.474 25 E HA 0.295 4.645 4.350 0.000 0.000 0.195 25 E C 0.042 176.629 176.600 -0.021 0.000 1.039 25 E CA -0.334 56.123 56.400 0.096 0.000 0.881 25 E CB 0.328 30.182 29.700 0.257 0.000 0.970 25 E HN 0.450 nan 8.360 nan 0.000 0.486 26 L N 0.680 121.891 121.223 -0.020 0.000 2.334 26 L HA 0.472 4.812 4.340 0.000 0.000 0.272 26 L C -0.295 176.542 176.870 -0.055 0.000 1.020 26 L CA -0.933 53.850 54.840 -0.095 0.000 0.812 26 L CB 1.711 43.758 42.059 -0.019 0.000 1.264 26 L HN -0.240 nan 8.230 nan 0.000 0.439 27 K N 1.459 121.816 120.400 -0.071 0.000 2.550 27 K HA 0.687 5.007 4.320 0.000 0.000 0.252 27 K C -1.815 174.779 176.600 -0.009 0.000 0.943 27 K CA -0.702 55.569 56.287 -0.027 0.000 0.806 27 K CB 1.484 33.968 32.500 -0.026 0.000 1.289 27 K HN 0.323 nan 8.250 nan 0.000 0.435 28 V N 2.326 122.249 119.914 0.016 0.000 2.495 28 V HA 0.721 4.841 4.120 0.000 0.000 0.298 28 V C -0.593 175.522 176.094 0.035 0.000 1.031 28 V CA -0.890 61.436 62.300 0.043 0.000 0.871 28 V CB 1.960 33.816 31.823 0.054 0.000 0.988 28 V HN 0.838 nan 8.190 nan 0.000 0.432 29 K N 2.728 123.157 120.400 0.048 0.000 2.482 29 K HA 0.590 4.910 4.320 0.000 0.000 0.251 29 K C -0.897 175.734 176.600 0.053 0.000 0.936 29 K CA -0.639 55.671 56.287 0.038 0.000 0.791 29 K CB 2.369 34.886 32.500 0.028 0.000 1.213 29 K HN 0.476 nan 8.250 nan 0.000 0.428 30 V N 4.080 124.019 119.914 0.040 0.000 2.368 30 V HA 0.349 4.469 4.120 0.000 0.000 0.266 30 V C -0.087 176.026 176.094 0.031 0.000 1.045 30 V CA -0.416 61.909 62.300 0.041 0.000 0.899 30 V CB 0.364 32.206 31.823 0.032 0.000 1.006 30 V HN 0.619 nan 8.190 nan 0.000 0.470 31 L N 6.194 127.438 121.223 0.034 0.000 2.335 31 L HA 0.669 5.009 4.340 0.000 0.000 0.268 31 L C 1.054 177.937 176.870 0.022 0.000 1.037 31 L CA 0.207 55.061 54.840 0.024 0.000 0.895 31 L CB 0.532 42.606 42.059 0.024 0.000 1.266 31 L HN 0.918 nan 8.230 nan 0.000 0.439 32 G N 1.769 110.580 108.800 0.018 0.000 2.509 32 G HA2 -0.364 3.596 3.960 0.000 0.000 0.256 32 G HA3 -0.364 3.596 3.960 0.000 0.000 0.256 32 G C 0.305 175.217 174.900 0.020 0.000 1.152 32 G CA 0.219 45.329 45.100 0.016 0.000 0.951 32 G HN 0.548 nan 8.290 nan 0.000 0.559 33 D N -0.270 120.142 120.400 0.020 0.000 2.370 33 D HA 0.530 5.170 4.640 0.000 0.000 0.230 33 D C 0.584 176.907 176.300 0.039 0.000 1.143 33 D CA 1.136 55.152 54.000 0.026 0.000 0.834 33 D CB 0.171 40.984 40.800 0.021 0.000 0.944 33 D HN 1.086 nan 8.370 nan 0.000 0.504 34 V N 0.809 120.749 119.914 0.042 0.000 2.409 34 V HA 0.399 4.519 4.120 0.000 0.000 0.291 34 V C 0.063 176.206 176.094 0.081 0.000 1.020 34 V CA -0.988 61.348 62.300 0.060 0.000 0.848 34 V CB 1.514 33.358 31.823 0.035 0.000 0.990 34 V HN 0.359 nan 8.190 nan 0.000 0.430 35 I N 4.451 125.098 120.570 0.129 0.000 2.436 35 I HA 0.202 4.372 4.170 0.000 0.000 0.289 35 I C 0.533 176.764 176.117 0.190 0.000 1.083 35 I CA 0.347 61.748 61.300 0.169 0.000 1.372 35 I CB 0.336 38.477 38.000 0.234 0.000 1.408 35 I HN 0.646 nan 8.210 nan 0.000 0.516 36 E N 6.000 126.293 120.200 0.155 0.000 2.156 36 E HA 0.489 4.839 4.350 0.000 0.000 0.279 36 E C -1.101 175.620 176.600 0.202 0.000 0.965 36 E CA -0.707 55.807 56.400 0.189 0.000 0.789 36 E CB 2.374 32.213 29.700 0.232 0.000 1.098 36 E HN 0.276 nan 8.360 nan 0.000 0.397 37 V N 2.879 122.934 119.914 0.235 0.000 2.495 37 V HA 0.268 4.388 4.120 0.000 0.000 0.298 37 V C -0.718 175.377 176.094 0.003 0.000 1.031 37 V CA -0.794 61.601 62.300 0.159 0.000 0.871 37 V CB 1.305 33.297 31.823 0.283 0.000 0.988 37 V HN 0.656 nan 8.190 nan 0.000 0.432 38 H N 2.348 121.198 119.070 -0.367 0.000 2.600 38 H HA 0.788 5.344 4.556 0.000 0.000 0.357 38 H C -0.133 174.661 175.328 -0.889 0.000 1.106 38 H CA -0.002 55.619 56.048 -0.711 0.000 1.193 38 H CB 2.074 31.449 29.762 -0.644 0.000 1.594 38 H HN 0.865 nan 8.280 nan 0.000 0.526 39 G N 3.952 111.555 108.800 -1.994 0.000 2.687 39 G HA2 0.506 4.466 3.960 0.000 0.000 0.301 39 G HA3 0.506 4.466 3.960 0.000 0.000 0.301 39 G C -1.701 172.440 174.900 -1.266 0.000 1.416 39 G CA -0.760 43.292 45.100 -1.748 0.000 1.005 39 G HN 0.649 nan 8.290 nan 0.000 0.509 40 K N 0.598 120.654 120.400 -0.573 0.000 2.579 40 K HA 0.528 4.848 4.320 0.000 0.000 0.284 40 K C -1.869 174.941 176.600 0.349 0.000 0.990 40 K CA -0.923 55.317 56.287 -0.079 0.000 0.880 40 K CB 2.365 34.781 32.500 -0.140 0.000 1.488 40 K HN 0.936 nan 8.250 nan 0.000 0.425 41 H N -0.841 118.374 119.070 0.242 0.000 3.155 41 H HA 0.295 4.851 4.556 0.000 0.000 0.328 41 H C -1.105 174.273 175.328 0.084 0.000 1.059 41 H CA -0.465 55.682 56.048 0.166 0.000 1.378 41 H CB 0.998 30.856 29.762 0.161 0.000 1.998 41 H HN 0.764 nan 8.280 nan 0.000 0.480 42 E N 2.963 123.324 120.200 0.269 0.000 2.410 42 E HA 0.052 4.402 4.350 0.000 0.000 0.255 42 E C 0.201 176.934 176.600 0.222 0.000 1.194 42 E CA -0.026 56.475 56.400 0.169 0.000 0.955 42 E CB 0.548 30.310 29.700 0.104 0.000 0.988 42 E HN 0.778 nan 8.360 nan 0.000 0.461 43 E N 0.071 120.343 120.200 0.121 0.000 2.534 43 E HA 0.085 4.435 4.350 0.000 0.000 0.264 43 E C 0.140 176.792 176.600 0.087 0.000 0.981 43 E CA 0.493 56.954 56.400 0.103 0.000 0.948 43 E CB 0.300 30.033 29.700 0.055 0.000 0.934 43 E HN 0.513 nan 8.360 nan 0.000 0.459 44 R N 4.258 124.802 120.500 0.073 0.000 2.560 44 R HA 0.087 4.427 4.340 0.000 0.000 0.267 44 R C -1.119 175.190 176.300 0.014 0.000 1.150 44 R CA -0.646 55.465 56.100 0.018 0.000 0.997 44 R CB 1.158 31.425 30.300 -0.055 0.000 1.250 44 R HN 0.691 nan 8.270 nan 0.000 0.433 45 Q N 2.204 122.008 119.800 0.007 0.000 2.584 45 Q HA 0.081 4.421 4.340 0.000 0.000 0.235 45 Q C -0.745 175.260 176.000 0.009 0.000 1.079 45 Q CA 1.011 56.821 55.803 0.012 0.000 0.977 45 Q CB 0.687 29.430 28.738 0.009 0.000 1.293 45 Q HN 0.824 nan 8.270 nan 0.000 0.553 46 D N -1.044 119.370 120.400 0.024 0.000 2.879 46 D HA 0.042 4.682 4.640 0.000 0.000 0.346 46 D C 0.287 176.615 176.300 0.046 0.000 1.390 46 D CA 0.315 54.336 54.000 0.036 0.000 0.838 46 D CB -0.240 40.590 40.800 0.050 0.000 1.416 46 D HN 0.512 nan 8.370 nan 0.000 0.493 47 E N -0.340 119.899 120.200 0.066 0.000 2.118 47 E HA -0.199 4.151 4.350 0.000 0.000 0.195 47 E C 1.667 178.254 176.600 -0.021 0.000 0.992 47 E CA 2.218 58.631 56.400 0.023 0.000 0.804 47 E CB -1.148 28.577 29.700 0.042 0.000 0.741 47 E HN 0.624 nan 8.360 nan 0.000 0.458 48 H N -2.021 117.050 119.070 0.001 0.000 2.547 48 H HA 0.450 5.006 4.556 0.000 0.000 0.272 48 H C 1.330 176.657 175.328 -0.002 0.000 0.971 48 H CA 0.837 56.885 56.048 -0.000 0.000 1.245 48 H CB 1.404 31.166 29.762 -0.001 0.000 1.440 48 H HN 0.621 nan 8.280 nan 0.000 0.540 49 G N -1.088 107.769 108.800 0.095 0.000 2.350 49 G HA2 -0.025 3.935 3.960 0.000 0.000 0.085 49 G HA3 -0.025 3.935 3.960 0.000 0.000 0.085 49 G C -1.300 173.626 174.900 0.044 0.000 1.159 49 G CA -0.287 44.845 45.100 0.054 0.000 1.146 49 G HN 0.023 nan 8.290 nan 0.000 0.449 50 F N 0.868 120.840 119.950 0.037 0.000 2.507 50 F HA 0.747 5.274 4.527 0.000 0.000 0.325 50 F C 0.045 175.865 175.800 0.033 0.000 1.116 50 F CA -0.936 57.084 58.000 0.034 0.000 0.930 50 F CB 1.211 40.227 39.000 0.028 0.000 1.146 50 F HN 0.666 nan 8.300 nan 0.000 0.447 51 I N 0.177 120.778 120.570 0.051 0.000 2.582 51 I HA 0.724 4.894 4.170 0.000 0.000 0.292 51 I C -0.183 176.007 176.117 0.121 0.000 1.066 51 I CA -1.397 59.934 61.300 0.051 0.000 1.053 51 I CB 1.723 39.733 38.000 0.016 0.000 1.241 51 I HN 0.507 nan 8.210 nan 0.000 0.421 52 S N 4.570 120.274 115.700 0.007 0.000 2.593 52 S HA 0.882 5.352 4.470 0.000 0.000 0.297 52 S C -0.312 174.091 174.600 -0.329 0.000 1.112 52 S CA -0.966 57.154 58.200 -0.134 0.000 1.043 52 S CB 1.639 64.815 63.200 -0.041 0.000 1.054 52 S HN 0.674 nan 8.310 nan 0.000 0.516 53 R N 0.396 120.521 120.500 -0.625 0.000 2.651 53 R HA 0.605 4.945 4.340 0.000 0.000 0.278 53 R C -1.285 174.985 176.300 -0.050 0.000 1.010 53 R CA -0.623 55.293 56.100 -0.308 0.000 0.896 53 R CB 2.293 32.388 30.300 -0.341 0.000 1.211 53 R HN 0.870 nan 8.270 nan 0.000 0.456 54 E N 2.573 122.809 120.200 0.060 0.000 2.356 54 E HA 0.518 4.868 4.350 0.000 0.000 0.275 54 E C -1.737 174.933 176.600 0.116 0.000 0.904 54 E CA -0.761 55.654 56.400 0.024 0.000 0.757 54 E CB 1.773 31.463 29.700 -0.016 0.000 1.232 54 E HN 0.411 nan 8.360 nan 0.000 0.442 55 F N 1.451 121.300 119.950 -0.168 0.000 2.654 55 F HA 0.622 5.149 4.527 0.000 0.000 0.308 55 F C -1.898 173.873 175.800 -0.047 0.000 1.108 55 F CA -0.809 57.143 58.000 -0.080 0.000 0.957 55 F CB 1.745 40.709 39.000 -0.059 0.000 1.309 55 F HN 0.454 nan 8.300 nan 0.000 0.446 56 H N 2.374 121.514 119.070 0.116 0.000 3.108 56 H HA 0.531 5.087 4.556 0.000 0.000 0.329 56 H C -1.566 173.847 175.328 0.142 0.000 0.978 56 H CA -0.857 55.224 56.048 0.055 0.000 1.413 56 H CB 1.420 31.239 29.762 0.094 0.000 1.670 56 H HN 0.999 nan 8.280 nan 0.000 0.512 57 R N 3.175 123.874 120.500 0.332 0.000 2.711 57 R HA 0.609 4.949 4.340 0.000 0.000 0.284 57 R C -1.110 175.104 176.300 -0.144 0.000 0.968 57 R CA -0.629 55.496 56.100 0.040 0.000 0.924 57 R CB 0.945 31.315 30.300 0.118 0.000 1.162 57 R HN 0.527 nan 8.270 nan 0.000 0.465 58 K N 3.484 123.686 120.400 -0.330 0.000 2.565 58 K HA 0.289 4.609 4.320 0.000 0.000 0.249 58 K C -1.595 174.802 176.600 -0.338 0.000 0.958 58 K CA -0.639 55.506 56.287 -0.238 0.000 0.806 58 K CB 1.900 34.291 32.500 -0.182 0.000 1.194 58 K HN 0.439 nan 8.250 nan 0.000 0.434 59 Y N -0.180 120.129 120.300 0.016 0.000 2.446 59 Y HA 0.395 4.945 4.550 0.000 0.000 0.338 59 Y C 0.721 176.625 175.900 0.007 0.000 1.055 59 Y CA -1.072 57.035 58.100 0.012 0.000 1.101 59 Y CB 1.306 39.778 38.460 0.020 0.000 1.221 59 Y HN 0.199 nan 8.280 nan 0.000 0.460 60 R N 0.937 121.538 120.500 0.169 0.000 2.441 60 R HA 0.702 5.042 4.340 0.000 0.000 0.284 60 R C 0.119 176.473 176.300 0.090 0.000 1.070 60 R CA -0.322 55.835 56.100 0.096 0.000 1.047 60 R CB 0.231 30.567 30.300 0.060 0.000 1.016 60 R HN 0.680 nan 8.270 nan 0.000 0.477 61 I N 2.081 122.686 120.570 0.059 0.000 2.325 61 I HA 0.445 4.615 4.170 0.000 0.000 0.291 61 I C -1.446 174.686 176.117 0.024 0.000 1.019 61 I CA -2.679 58.642 61.300 0.035 0.000 1.302 61 I CB 0.366 38.383 38.000 0.028 0.000 1.401 61 I HN 0.647 nan 8.210 nan 0.000 0.485 62 P HA 0.215 nan 4.420 nan 0.000 0.310 62 P C 1.153 178.458 177.300 0.009 0.000 1.512 62 P CA 1.398 64.505 63.100 0.011 0.000 0.753 62 P CB -0.083 31.619 31.700 0.003 0.000 1.608 63 A N 0.495 123.321 122.820 0.010 0.000 1.467 63 A HA -0.342 3.978 4.320 0.000 0.000 0.224 63 A C 1.268 178.856 177.584 0.006 0.000 0.387 63 A CA 1.898 53.940 52.037 0.008 0.000 1.098 63 A CB -2.601 16.403 19.000 0.008 0.000 1.464 63 A HN 0.478 nan 8.150 nan 0.000 0.719 64 D N -0.518 119.885 120.400 0.004 0.000 2.801 64 D HA 0.405 5.045 4.640 0.000 0.000 0.249 64 D C 0.016 176.316 176.300 0.001 0.000 1.273 64 D CA 0.902 54.903 54.000 0.002 0.000 0.953 64 D CB -0.163 40.638 40.800 0.001 0.000 1.134 64 D HN 1.087 nan 8.370 nan 0.000 0.449 65 V N 0.259 120.175 119.914 0.003 0.000 2.872 65 V HA 0.321 4.441 4.120 0.000 0.000 0.257 65 V C -1.623 174.475 176.094 0.007 0.000 1.698 65 V CA -0.930 61.372 62.300 0.003 0.000 0.913 65 V CB 2.266 34.090 31.823 0.001 0.000 1.269 65 V HN 0.255 nan 8.190 nan 0.000 0.463 66 D N 4.158 124.562 120.400 0.007 0.000 2.234 66 D HA 0.236 4.876 4.640 0.000 0.000 0.164 66 D C -2.586 173.717 176.300 0.006 0.000 1.026 66 D CA -0.290 53.713 54.000 0.005 0.000 0.924 66 D CB 2.527 43.328 40.800 0.002 0.000 3.628 66 D HN 0.255 nan 8.370 nan 0.000 0.486 67 P HA -0.076 nan 4.420 nan 0.000 0.282 67 P C 1.679 178.982 177.300 0.005 0.000 1.522 67 P CA -0.280 62.823 63.100 0.005 0.000 1.163 67 P CB 0.332 32.034 31.700 0.004 0.000 1.149 68 L N -0.544 120.682 121.223 0.005 0.000 2.114 68 L HA -0.428 3.912 4.340 0.000 0.000 0.245 68 L C 2.115 178.988 176.870 0.004 0.000 1.114 68 L CA 3.755 58.597 54.840 0.005 0.000 0.843 68 L CB -1.588 40.473 42.059 0.004 0.000 0.945 68 L HN 0.800 nan 8.230 nan 0.000 0.446 69 T N -2.252 112.303 114.554 0.002 0.000 11.053 69 T HA -0.382 3.968 4.350 0.000 0.000 0.418 69 T C 0.741 175.440 174.700 -0.001 0.000 1.441 69 T CA 1.935 64.036 62.100 0.000 0.000 2.417 69 T CB -1.844 67.025 68.868 0.000 0.000 2.909 69 T HN 0.305 nan 8.240 nan 0.000 1.032 70 I N 4.208 124.778 120.570 0.000 0.000 2.556 70 I HA 0.402 4.572 4.170 0.000 0.000 0.284 70 I C 1.116 177.234 176.117 0.001 0.000 1.114 70 I CA 0.628 61.927 61.300 -0.002 0.000 1.418 70 I CB 0.296 38.297 38.000 0.001 0.000 1.394 70 I HN 0.853 nan 8.210 nan 0.000 0.552 71 T N 2.037 116.590 114.554 -0.002 0.000 2.841 71 T HA 0.704 5.054 4.350 0.000 0.000 0.296 71 T C -0.358 174.343 174.700 0.000 0.000 1.166 71 T CA -0.828 61.273 62.100 0.002 0.000 1.007 71 T CB 2.096 70.965 68.868 0.002 0.000 1.253 71 T HN 0.618 nan 8.240 nan 0.000 0.511 72 S N -0.302 115.402 115.700 0.006 0.000 2.667 72 S HA 0.880 5.351 4.470 0.000 0.000 0.292 72 S C -0.784 173.823 174.600 0.011 0.000 1.126 72 S CA -0.789 57.416 58.200 0.009 0.000 0.881 72 S CB 1.723 64.935 63.200 0.020 0.000 1.132 72 S HN 1.506 nan 8.310 nan 0.000 0.492 73 S N 0.502 116.211 115.700 0.014 0.000 2.605 73 S HA 0.455 4.925 4.470 0.000 0.000 0.279 73 S C -1.933 172.680 174.600 0.022 0.000 1.166 73 S CA -0.664 57.545 58.200 0.015 0.000 0.975 73 S CB 0.933 64.138 63.200 0.009 0.000 1.111 73 S HN 0.958 nan 8.310 nan 0.000 0.465 74 L N 5.784 127.023 121.223 0.026 0.000 2.259 74 L HA 0.603 4.943 4.340 0.000 0.000 0.288 74 L C 0.584 177.470 176.870 0.027 0.000 1.051 74 L CA 0.193 55.053 54.840 0.034 0.000 0.824 74 L CB 0.762 42.846 42.059 0.042 0.000 1.206 74 L HN 0.833 nan 8.230 nan 0.000 0.429 75 S N 2.509 118.224 115.700 0.024 0.000 2.596 75 S HA 0.126 4.596 4.470 0.000 0.000 0.260 75 S C 1.148 175.760 174.600 0.019 0.000 1.336 75 S CA 0.141 58.351 58.200 0.018 0.000 0.993 75 S CB 0.682 63.890 63.200 0.013 0.000 0.923 75 S HN 0.804 nan 8.310 nan 0.000 0.567 76 S N -0.717 114.990 115.700 0.013 0.000 2.575 76 S HA 0.082 4.552 4.470 0.000 0.000 0.215 76 S C 0.206 174.809 174.600 0.005 0.000 0.966 76 S CA 0.193 58.399 58.200 0.011 0.000 0.911 76 S CB -0.665 62.539 63.200 0.007 0.000 0.780 76 S HN 0.855 nan 8.310 nan 0.000 0.514 77 D N 0.522 120.924 120.400 0.004 0.000 2.561 77 D HA 0.409 5.050 4.640 0.000 0.000 0.232 77 D C 1.237 177.535 176.300 -0.002 0.000 1.198 77 D CA 0.106 54.104 54.000 -0.004 0.000 0.826 77 D CB -0.460 40.337 40.800 -0.006 0.000 0.992 77 D HN 0.341 nan 8.370 nan 0.000 0.490 78 G N -0.598 108.208 108.800 0.011 0.000 2.168 78 G HA2 -0.291 3.669 3.960 0.000 0.000 0.263 78 G HA3 -0.291 3.669 3.960 0.000 0.000 0.263 78 G C 0.243 175.167 174.900 0.041 0.000 0.977 78 G CA 0.293 45.408 45.100 0.026 0.000 0.659 78 G HN 0.429 nan 8.290 nan 0.000 0.533 79 V N 1.339 121.271 119.914 0.030 0.000 2.488 79 V HA 0.550 4.670 4.120 0.000 0.000 0.277 79 V C 0.571 176.692 176.094 0.045 0.000 1.046 79 V CA -0.440 61.881 62.300 0.034 0.000 0.986 79 V CB 1.488 33.323 31.823 0.019 0.000 0.989 79 V HN 0.407 nan 8.190 nan 0.000 0.475 80 L N 5.705 126.963 121.223 0.059 0.000 2.295 80 L HA 0.695 5.035 4.340 0.000 0.000 0.285 80 L C 0.128 177.024 176.870 0.042 0.000 1.035 80 L CA 0.710 55.588 54.840 0.063 0.000 0.806 80 L CB 1.732 43.849 42.059 0.098 0.000 1.214 80 L HN 0.735 nan 8.230 nan 0.000 0.426 81 T N 4.062 118.632 114.554 0.026 0.000 2.876 81 T HA 0.745 5.096 4.350 0.000 0.000 0.289 81 T C -1.165 173.531 174.700 -0.006 0.000 1.014 81 T CA -0.419 61.682 62.100 0.001 0.000 0.986 81 T CB 1.773 70.638 68.868 -0.004 0.000 1.021 81 T HN 0.361 nan 8.240 nan 0.000 0.458 82 V N 4.138 124.029 119.914 -0.039 0.000 2.638 82 V HA 0.692 4.812 4.120 0.000 0.000 0.306 82 V C -0.967 175.088 176.094 -0.065 0.000 1.052 82 V CA -1.029 61.244 62.300 -0.044 0.000 0.885 82 V CB 1.958 33.748 31.823 -0.056 0.000 0.999 82 V HN 1.058 nan 8.190 nan 0.000 0.424 83 N N 2.250 120.925 118.700 -0.042 0.000 2.825 83 N HA 0.903 5.643 4.740 0.000 0.000 0.253 83 N C -0.440 175.054 175.510 -0.027 0.000 1.426 83 N CA -0.366 52.659 53.050 -0.041 0.000 0.851 83 N CB 2.132 40.599 38.487 -0.033 0.000 1.470 83 N HN 0.884 nan 8.380 nan 0.000 0.517 84 G N 0.000 108.785 108.800 -0.024 0.000 0.000 84 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 84 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 84 G CA 0.000 45.091 45.100 -0.015 0.000 0.000 84 G HN 0.000 nan 8.290 nan 0.000 0.000