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 3ofd_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQEQTMLNV ADNSGARRVM CIKVLGGSHR RYAGVGDIIK ITIKEAIPRG DATA SEQUENCE KVKKGDVLKA VVVRTKKGVR RPDGSVIRFD GNACVLLNNN SEQPIGTRIF DATA SEQUENCE GPVTRELRSE KFMKIISLAP EV 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 0.000 176.351 176.300 0.084 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 2 I N 1.508 122.160 120.570 0.136 0.000 4.169 2 I HA 0.339 4.509 4.170 0.000 0.000 0.230 2 I C 0.630 176.831 176.117 0.140 0.000 1.009 2 I CA 1.771 63.138 61.300 0.110 0.000 1.554 2 I CB -0.138 37.907 38.000 0.075 0.000 1.437 2 I HN 1.014 nan 8.210 nan 0.000 0.458 3 Q N 0.777 120.644 119.800 0.112 0.000 1.900 3 Q HA -0.165 4.175 4.340 0.000 0.000 0.048 3 Q C -0.729 175.291 176.000 0.034 0.000 1.340 3 Q CA 0.002 55.842 55.803 0.061 0.000 0.202 3 Q CB -1.258 27.532 28.738 0.086 0.000 4.630 3 Q HN 0.407 nan 8.270 nan 0.000 0.299 4 E N 1.987 122.191 120.200 0.006 0.000 2.458 4 E HA -0.105 4.245 4.350 0.000 0.000 0.264 4 E C 0.285 176.893 176.600 0.013 0.000 1.097 4 E CA 0.879 57.281 56.400 0.002 0.000 0.973 4 E CB 0.242 29.934 29.700 -0.014 0.000 0.963 4 E HN 0.524 nan 8.360 nan 0.000 0.451 5 Q N -0.759 119.047 119.800 0.010 0.000 1.339 5 Q HA -0.232 4.108 4.340 0.000 0.000 0.320 5 Q C -0.406 175.605 176.000 0.020 0.000 0.961 5 Q CA 1.458 57.269 55.803 0.013 0.000 0.777 5 Q CB -2.087 26.659 28.738 0.014 0.000 3.941 5 Q HN 0.882 nan 8.270 nan 0.000 0.536 6 T N -0.252 114.316 114.554 0.023 0.000 0.593 6 T HA -0.128 4.222 4.350 0.000 0.000 0.768 6 T C -0.169 174.543 174.700 0.020 0.000 0.991 6 T CA 0.809 62.925 62.100 0.027 0.000 4.047 6 T CB -0.482 68.409 68.868 0.037 0.000 2.286 6 T HN 0.477 nan 8.240 nan 0.000 0.395 7 M N 3.838 123.448 119.600 0.017 0.000 2.120 7 M HA 0.608 5.089 4.480 0.000 0.000 0.354 7 M C -0.666 175.640 176.300 0.012 0.000 1.287 7 M CA -0.316 54.990 55.300 0.011 0.000 1.103 7 M CB 0.331 32.936 32.600 0.008 0.000 1.623 7 M HN 0.556 nan 8.290 nan 0.000 0.471 8 L N 3.901 125.129 121.223 0.009 0.000 2.303 8 L HA 0.606 4.946 4.340 0.000 0.000 0.266 8 L C -0.089 176.781 176.870 0.000 0.000 1.011 8 L CA -0.475 54.370 54.840 0.007 0.000 0.818 8 L CB 1.940 44.004 42.059 0.010 0.000 1.326 8 L HN 0.684 nan 8.230 nan 0.000 0.435 9 N N -0.981 117.716 118.700 -0.004 0.000 2.478 9 N HA 0.643 5.383 4.740 0.000 0.000 0.275 9 N C -1.429 174.076 175.510 -0.009 0.000 1.221 9 N CA -0.899 52.144 53.050 -0.013 0.000 0.979 9 N CB 1.803 40.279 38.487 -0.019 0.000 1.202 9 N HN 0.159 nan 8.380 nan 0.000 0.564 10 V N 1.130 121.037 119.914 -0.012 0.000 2.357 10 V HA 0.330 4.450 4.120 0.000 0.000 0.284 10 V C 0.451 176.566 176.094 0.036 0.000 1.018 10 V CA -0.234 62.071 62.300 0.009 0.000 0.841 10 V CB 0.994 32.822 31.823 0.009 0.000 0.991 10 V HN 0.910 nan 8.190 nan 0.000 0.437 11 A N 3.860 126.717 122.820 0.061 0.000 2.208 11 A HA 0.111 4.431 4.320 0.000 0.000 0.209 11 A C 0.812 178.555 177.584 0.264 0.000 1.161 11 A CA 0.685 52.793 52.037 0.118 0.000 0.782 11 A CB -0.335 18.682 19.000 0.028 0.000 0.816 11 A HN 0.868 nan 8.150 nan 0.000 0.477 12 D N -0.554 119.985 120.400 0.232 0.000 2.616 12 D HA 0.252 4.892 4.640 0.000 0.000 0.260 12 D C -0.237 176.343 176.300 0.466 0.000 1.158 12 D CA -0.772 53.398 54.000 0.282 0.000 1.085 12 D CB -0.234 40.638 40.800 0.120 0.000 1.222 12 D HN 0.433 nan 8.370 nan 0.000 0.626 13 N N -1.793 117.136 118.700 0.382 0.000 2.492 13 N HA 0.356 5.096 4.740 0.000 0.000 0.289 13 N C -0.782 174.812 175.510 0.140 0.000 1.133 13 N CA -0.762 52.486 53.050 0.330 0.000 0.961 13 N CB 1.295 39.987 38.487 0.341 0.000 1.186 13 N HN 0.489 nan 8.380 nan 0.000 0.493 14 S N -0.019 115.732 115.700 0.086 0.000 3.385 14 S HA -0.039 4.431 4.470 0.000 0.000 0.613 14 S C 0.639 175.260 174.600 0.035 0.000 0.653 14 S CA 0.729 58.956 58.200 0.045 0.000 1.401 14 S CB -1.427 61.800 63.200 0.044 0.000 1.031 14 S HN 1.471 nan 8.310 nan 0.000 0.883 15 G N 2.278 111.086 108.800 0.014 0.000 3.578 15 G HA2 0.488 4.448 3.960 0.000 0.000 0.220 15 G HA3 0.488 4.448 3.960 0.000 0.000 0.220 15 G C 0.523 175.419 174.900 -0.006 0.000 0.933 15 G CA 1.231 46.337 45.100 0.010 0.000 0.847 15 G HN 2.414 nan 8.290 nan 0.000 0.612 16 A N -0.116 122.690 122.820 -0.023 0.000 6.458 16 A HA -0.082 4.238 4.320 0.000 0.000 0.279 16 A C 0.937 178.499 177.584 -0.036 0.000 2.024 16 A CA 1.826 53.839 52.037 -0.040 0.000 0.770 16 A CB -0.983 17.999 19.000 -0.030 0.000 1.107 16 A HN 1.188 nan 8.150 nan 0.000 0.396 17 R N 0.352 120.829 120.500 -0.039 0.000 3.074 17 R HA 0.284 4.624 4.340 0.000 0.000 0.193 17 R C 0.269 176.558 176.300 -0.017 0.000 0.992 17 R CA 0.270 56.351 56.100 -0.031 0.000 1.177 17 R CB -0.067 30.213 30.300 -0.032 0.000 0.860 17 R HN 0.870 nan 8.270 nan 0.000 0.490 18 R N -0.486 120.007 120.500 -0.013 0.000 2.079 18 R HA -0.184 4.156 4.340 0.000 0.000 0.288 18 R C -1.334 174.965 176.300 -0.002 0.000 1.129 18 R CA 0.362 56.458 56.100 -0.006 0.000 1.110 18 R CB -0.948 29.349 30.300 -0.006 0.000 3.018 18 R HN 0.207 nan 8.270 nan 0.000 0.504 19 V N 5.242 125.157 119.914 0.001 0.000 2.567 19 V HA 0.281 4.401 4.120 0.000 0.000 0.298 19 V C -0.055 176.043 176.094 0.008 0.000 1.047 19 V CA -0.623 61.680 62.300 0.005 0.000 0.880 19 V CB 1.926 33.754 31.823 0.008 0.000 1.009 19 V HN 0.602 nan 8.190 nan 0.000 0.429 20 M N 4.950 124.555 119.600 0.008 0.000 2.264 20 M HA 0.529 5.009 4.480 0.000 0.000 0.352 20 M C -0.031 176.275 176.300 0.011 0.000 1.173 20 M CA -0.206 55.100 55.300 0.009 0.000 1.075 20 M CB 1.030 33.634 32.600 0.007 0.000 1.621 20 M HN 0.849 nan 8.290 nan 0.000 0.457 21 C N 6.965 126.274 119.300 0.014 0.000 2.576 21 C HA 0.379 4.839 4.460 0.000 0.000 0.401 21 C C 1.189 176.184 174.990 0.008 0.000 1.314 21 C CA -0.407 58.620 59.018 0.014 0.000 1.855 21 C CB -1.401 26.352 27.740 0.021 0.000 2.537 21 C HN 1.007 nan 8.230 nan 0.000 0.578 22 I N 1.275 121.848 120.570 0.005 0.000 4.227 22 I HA 0.527 4.697 4.170 0.000 0.000 0.334 22 I C -0.012 176.101 176.117 -0.007 0.000 1.341 22 I CA 0.061 61.360 61.300 -0.002 0.000 1.123 22 I CB -0.193 37.806 38.000 -0.002 0.000 1.097 22 I HN 0.418 nan 8.210 nan 0.000 0.399 23 K N 1.313 121.711 120.400 -0.003 0.000 2.589 23 K HA 0.418 4.738 4.320 0.000 0.000 0.253 23 K C -1.252 175.348 176.600 0.000 0.000 0.974 23 K CA -0.351 55.931 56.287 -0.008 0.000 0.835 23 K CB 2.189 34.684 32.500 -0.008 0.000 1.272 23 K HN -0.048 nan 8.250 nan 0.000 0.444 24 V N 6.566 126.476 119.914 -0.006 0.000 2.287 24 V HA 0.186 4.306 4.120 0.000 0.000 0.246 24 V C 0.766 176.862 176.094 0.004 0.000 1.165 24 V CA -0.581 61.721 62.300 0.003 0.000 1.088 24 V CB -1.475 30.344 31.823 -0.007 0.000 1.242 24 V HN 0.588 nan 8.190 nan 0.000 0.497 25 L N 2.159 123.390 121.223 0.014 0.000 2.464 25 L HA 0.862 5.202 4.340 0.000 0.000 0.224 25 L C 1.418 178.302 176.870 0.023 0.000 1.219 25 L CA 0.138 54.987 54.840 0.016 0.000 0.831 25 L CB -0.411 41.661 42.059 0.020 0.000 1.284 25 L HN 0.625 nan 8.230 nan 0.000 0.522 26 G N -1.538 107.277 108.800 0.025 0.000 2.195 26 G HA2 -0.083 3.877 3.960 0.000 0.000 0.246 26 G HA3 -0.083 3.877 3.960 0.000 0.000 0.246 26 G C 0.273 175.189 174.900 0.026 0.000 0.984 26 G CA -0.170 44.948 45.100 0.029 0.000 0.633 26 G HN 1.384 nan 8.290 nan 0.000 0.525 27 G N -0.697 108.116 108.800 0.023 0.000 2.753 27 G HA2 0.597 4.557 3.960 0.000 0.000 0.297 27 G HA3 0.597 4.557 3.960 0.000 0.000 0.297 27 G C -0.324 174.594 174.900 0.031 0.000 1.430 27 G CA 0.558 45.674 45.100 0.027 0.000 1.040 27 G HN 0.920 nan 8.290 nan 0.000 0.530 28 S N 2.391 118.116 115.700 0.042 0.000 3.517 28 S HA 0.306 4.776 4.470 0.000 0.000 0.284 28 S C 0.464 175.149 174.600 0.141 0.000 1.260 28 S CA -0.176 58.061 58.200 0.061 0.000 0.975 28 S CB -0.351 62.880 63.200 0.052 0.000 1.540 28 S HN 0.916 nan 8.310 nan 0.000 0.506 29 H N 0.474 119.529 119.070 -0.025 0.000 3.099 29 H HA -0.111 4.445 4.556 0.000 0.000 0.259 29 H C 0.413 175.708 175.328 -0.054 0.000 1.283 29 H CA 0.270 56.296 56.048 -0.037 0.000 1.139 29 H CB -1.258 28.486 29.762 -0.029 0.000 1.254 29 H HN 0.579 nan 8.280 nan 0.000 0.370 30 R N -0.408 120.136 120.500 0.073 0.000 3.213 30 R HA 0.302 4.642 4.340 0.000 0.000 0.188 30 R C 1.597 177.854 176.300 -0.070 0.000 0.931 30 R CA 0.607 56.714 56.100 0.012 0.000 1.218 30 R CB 0.480 30.776 30.300 -0.006 0.000 0.742 30 R HN 0.243 nan 8.270 nan 0.000 0.484 31 R N -1.867 118.516 120.500 -0.194 0.000 5.460 31 R HA 0.159 4.499 4.340 0.000 0.000 0.090 31 R C -0.368 175.624 176.300 -0.512 0.000 0.840 31 R CA 0.303 56.089 56.100 -0.524 0.000 0.937 31 R CB -0.037 29.673 30.300 -0.984 0.000 1.335 31 R HN 0.342 nan 8.270 nan 0.000 0.387 32 Y N 0.460 120.776 120.300 0.027 0.000 2.528 32 Y HA 0.782 5.332 4.550 0.000 0.000 0.335 32 Y C 0.239 176.150 175.900 0.018 0.000 1.093 32 Y CA -1.166 56.947 58.100 0.020 0.000 1.134 32 Y CB 1.355 39.826 38.460 0.018 0.000 1.253 32 Y HN 0.243 nan 8.280 nan 0.000 0.478 33 A N 0.379 123.305 122.820 0.177 0.000 2.350 33 A HA 0.941 5.261 4.320 0.000 0.000 0.318 33 A C -0.312 177.324 177.584 0.087 0.000 1.132 33 A CA -0.410 51.688 52.037 0.101 0.000 0.811 33 A CB 1.170 20.210 19.000 0.067 0.000 1.313 33 A HN 1.097 nan 8.150 nan 0.000 0.454 34 G N -0.353 108.479 108.800 0.053 0.000 2.552 34 G HA2 0.624 4.584 3.960 0.000 0.000 0.288 34 G HA3 0.624 4.584 3.960 0.000 0.000 0.288 34 G C 0.155 175.061 174.900 0.010 0.000 1.358 34 G CA 0.741 45.864 45.100 0.038 0.000 1.305 34 G HN 2.245 nan 8.290 nan 0.000 0.602 35 V N 1.140 121.059 119.914 0.009 0.000 0.682 35 V HA -0.396 3.724 4.120 0.000 0.000 0.092 35 V C 2.572 178.603 176.094 -0.106 0.000 0.911 35 V CA 2.636 64.920 62.300 -0.027 0.000 3.124 35 V CB -1.473 30.355 31.823 0.008 0.000 0.267 35 V HN 2.168 nan 8.190 nan 0.000 0.218 36 G N 1.869 110.586 108.800 -0.139 0.000 2.499 36 G HA2 -0.104 3.856 3.960 0.000 0.000 0.221 36 G HA3 -0.104 3.856 3.960 0.000 0.000 0.221 36 G C 0.369 175.152 174.900 -0.195 0.000 1.109 36 G CA 1.003 45.946 45.100 -0.261 0.000 0.749 36 G HN 0.971 nan 8.290 nan 0.000 0.568 37 D N -0.131 120.225 120.400 -0.074 0.000 2.378 37 D HA 0.242 4.882 4.640 0.000 0.000 0.238 37 D C 0.592 176.900 176.300 0.013 0.000 1.180 37 D CA 0.249 54.244 54.000 -0.007 0.000 0.895 37 D CB 1.275 42.086 40.800 0.018 0.000 1.192 37 D HN 0.051 nan 8.370 nan 0.000 0.438 38 I N 1.368 121.972 120.570 0.057 0.000 2.562 38 I HA 0.330 4.500 4.170 0.000 0.000 0.301 38 I C -0.167 175.982 176.117 0.053 0.000 1.003 38 I CA -0.849 60.497 61.300 0.077 0.000 1.127 38 I CB 1.610 39.680 38.000 0.117 0.000 1.304 38 I HN 0.032 nan 8.210 nan 0.000 0.446 39 I N 3.464 124.063 120.570 0.048 0.000 2.533 39 I HA 0.356 4.526 4.170 0.000 0.000 0.290 39 I C -0.343 175.793 176.117 0.031 0.000 1.056 39 I CA -1.111 60.210 61.300 0.035 0.000 1.057 39 I CB 1.435 39.453 38.000 0.031 0.000 1.240 39 I HN 0.436 nan 8.210 nan 0.000 0.423 40 K N 4.322 124.735 120.400 0.022 0.000 2.322 40 K HA 0.546 4.866 4.320 0.000 0.000 0.283 40 K C -1.133 175.476 176.600 0.014 0.000 1.042 40 K CA 0.119 56.416 56.287 0.017 0.000 0.958 40 K CB 0.475 32.981 32.500 0.010 0.000 0.984 40 K HN 0.536 nan 8.250 nan 0.000 0.473 41 I N 2.129 122.707 120.570 0.014 0.000 2.828 41 I HA 0.331 4.501 4.170 0.000 0.000 0.302 41 I C -0.788 175.334 176.117 0.009 0.000 1.101 41 I CA -0.173 61.135 61.300 0.013 0.000 1.031 41 I CB 2.645 40.655 38.000 0.017 0.000 1.231 41 I HN 0.573 nan 8.210 nan 0.000 0.427 42 T N 6.106 120.665 114.554 0.008 0.000 2.770 42 T HA 0.517 4.867 4.350 0.000 0.000 0.283 42 T C -0.150 174.553 174.700 0.005 0.000 0.988 42 T CA -0.363 61.740 62.100 0.005 0.000 0.957 42 T CB 0.535 69.405 68.868 0.003 0.000 0.930 42 T HN 0.149 nan 8.240 nan 0.000 0.443 43 I N 4.042 124.615 120.570 0.005 0.000 2.517 43 I HA 0.184 4.354 4.170 0.000 0.000 0.285 43 I C 1.139 177.257 176.117 0.001 0.000 1.106 43 I CA 0.369 61.672 61.300 0.004 0.000 1.402 43 I CB 0.524 38.526 38.000 0.004 0.000 1.399 43 I HN 0.695 nan 8.210 nan 0.000 0.535 44 K N 3.815 124.215 120.400 0.000 0.000 2.438 44 K HA 0.086 4.406 4.320 0.000 0.000 0.206 44 K C 0.737 177.335 176.600 -0.004 0.000 1.081 44 K CA 0.008 56.295 56.287 -0.001 0.000 1.053 44 K CB 1.274 33.774 32.500 -0.001 0.000 0.908 44 K HN 0.484 nan 8.250 nan 0.000 0.556 45 E N 0.764 120.961 120.200 -0.005 0.000 3.312 45 E HA 0.325 4.675 4.350 0.000 0.000 0.178 45 E C -0.940 175.654 176.600 -0.009 0.000 1.204 45 E CA 0.893 57.287 56.400 -0.009 0.000 1.335 45 E CB 0.545 30.237 29.700 -0.013 0.000 1.680 45 E HN 0.121 nan 8.360 nan 0.000 0.503 46 A N 0.245 123.059 122.820 -0.009 0.000 2.433 46 A HA -0.202 4.118 4.320 0.000 0.000 0.685 46 A C -0.242 177.335 177.584 -0.011 0.000 0.139 46 A CA 0.777 52.809 52.037 -0.008 0.000 0.035 46 A CB -1.553 17.445 19.000 -0.003 0.000 3.969 46 A HN 0.379 nan 8.150 nan 0.000 0.547 47 I N 4.833 125.396 120.570 -0.011 0.000 2.353 47 I HA 0.276 4.446 4.170 0.000 0.000 0.293 47 I C -0.734 175.379 176.117 -0.007 0.000 0.992 47 I CA -2.148 59.145 61.300 -0.013 0.000 1.268 47 I CB 1.582 39.572 38.000 -0.018 0.000 1.387 47 I HN 0.648 nan 8.210 nan 0.000 0.478 48 P HA -0.295 nan 4.420 nan 0.000 0.218 48 P C 0.870 178.170 177.300 -0.001 0.000 1.132 48 P CA 2.006 65.104 63.100 -0.004 0.000 0.968 48 P CB -0.052 31.645 31.700 -0.005 0.000 0.783 49 R N -0.811 119.689 120.500 -0.000 0.000 2.149 49 R HA 0.221 4.561 4.340 0.000 0.000 0.177 49 R C 1.495 177.798 176.300 0.005 0.000 0.933 49 R CA 0.738 56.840 56.100 0.003 0.000 1.168 49 R CB -1.864 28.439 30.300 0.005 0.000 0.669 49 R HN 0.287 nan 8.270 nan 0.000 0.554 50 G N 0.051 108.856 108.800 0.008 0.000 2.749 50 G HA2 -0.351 3.609 3.960 0.000 0.000 0.242 50 G HA3 -0.351 3.609 3.960 0.000 0.000 0.242 50 G C 0.068 174.975 174.900 0.012 0.000 1.364 50 G CA 0.617 45.724 45.100 0.012 0.000 0.888 50 G HN 0.596 nan 8.290 nan 0.000 0.566 51 K N -1.467 118.941 120.400 0.014 0.000 2.367 51 K HA 0.421 4.741 4.320 0.000 0.000 0.198 51 K C 1.297 177.903 176.600 0.010 0.000 1.132 51 K CA 0.869 57.163 56.287 0.013 0.000 0.941 51 K CB 0.379 32.889 32.500 0.016 0.000 1.052 51 K HN 0.940 nan 8.250 nan 0.000 0.507 52 V N 0.717 120.638 119.914 0.011 0.000 2.975 52 V HA 0.508 4.628 4.120 0.000 0.000 0.318 52 V C -0.899 175.198 176.094 0.006 0.000 1.077 52 V CA -0.965 61.340 62.300 0.009 0.000 1.000 52 V CB 1.486 33.315 31.823 0.011 0.000 1.066 52 V HN 0.187 nan 8.190 nan 0.000 0.452 53 K N 0.978 121.380 120.400 0.004 0.000 2.395 53 K HA 0.569 4.889 4.320 0.000 0.000 0.247 53 K C -0.928 175.673 176.600 0.002 0.000 0.973 53 K CA -1.106 55.183 56.287 0.002 0.000 0.828 53 K CB 1.894 34.395 32.500 0.002 0.000 1.272 53 K HN 0.712 nan 8.250 nan 0.000 0.439 54 K N 0.565 120.965 120.400 0.000 0.000 2.484 54 K HA 0.132 4.452 4.320 0.000 0.000 0.280 54 K C 0.597 177.198 176.600 0.000 0.000 1.013 54 K CA 0.937 57.224 56.287 -0.000 0.000 1.029 54 K CB 0.231 32.730 32.500 -0.002 0.000 0.902 54 K HN 1.017 nan 8.250 nan 0.000 0.481 55 G N 2.217 111.018 108.800 0.001 0.000 2.307 55 G HA2 -0.200 3.760 3.960 0.000 0.000 0.210 55 G HA3 -0.200 3.760 3.960 0.000 0.000 0.210 55 G C -0.572 174.329 174.900 0.002 0.000 1.005 55 G CA -0.124 44.976 45.100 0.001 0.000 0.634 55 G HN 0.663 nan 8.290 nan 0.000 0.496 56 D N 0.661 121.063 120.400 0.003 0.000 2.458 56 D HA 0.351 4.991 4.640 0.000 0.000 0.243 56 D C 0.138 176.441 176.300 0.005 0.000 1.146 56 D CA 0.400 54.402 54.000 0.004 0.000 0.877 56 D CB 2.119 42.921 40.800 0.005 0.000 1.176 56 D HN 0.356 nan 8.370 nan 0.000 0.461 57 V N 5.629 125.546 119.914 0.004 0.000 2.235 57 V HA 0.307 4.427 4.120 0.000 0.000 0.266 57 V C -0.666 175.432 176.094 0.007 0.000 1.055 57 V CA -0.329 61.974 62.300 0.005 0.000 0.844 57 V CB -0.310 31.515 31.823 0.003 0.000 1.097 57 V HN 0.353 nan 8.190 nan 0.000 0.453 58 L N 5.428 126.657 121.223 0.009 0.000 2.301 58 L HA 0.652 4.992 4.340 0.000 0.000 0.264 58 L C -0.000 176.880 176.870 0.017 0.000 1.016 58 L CA -1.067 53.779 54.840 0.012 0.000 0.821 58 L CB 2.419 44.485 42.059 0.012 0.000 1.346 58 L HN 0.505 nan 8.230 nan 0.000 0.429 59 K N 1.046 121.458 120.400 0.020 0.000 2.107 59 K HA 0.840 5.160 4.320 0.000 0.000 0.251 59 K C -0.824 175.800 176.600 0.039 0.000 1.012 59 K CA -0.538 55.766 56.287 0.029 0.000 0.920 59 K CB 1.717 34.236 32.500 0.031 0.000 1.033 59 K HN 0.612 nan 8.250 nan 0.000 0.478 60 A N 0.720 123.570 122.820 0.050 0.000 2.593 60 A HA 0.526 4.846 4.320 0.000 0.000 0.290 60 A C -1.206 176.427 177.584 0.082 0.000 1.126 60 A CA -0.649 51.426 52.037 0.063 0.000 0.695 60 A CB 1.635 20.663 19.000 0.046 0.000 1.290 60 A HN 0.810 nan 8.150 nan 0.000 0.414 61 V N -0.440 119.532 119.914 0.097 0.000 2.409 61 V HA 0.680 4.800 4.120 0.000 0.000 0.291 61 V C 0.125 176.224 176.094 0.009 0.000 1.020 61 V CA -0.820 61.526 62.300 0.076 0.000 0.848 61 V CB 0.519 32.434 31.823 0.153 0.000 0.990 61 V HN 0.874 nan 8.190 nan 0.000 0.430 62 V N 4.590 124.498 119.914 -0.011 0.000 2.953 62 V HA 0.029 4.149 4.120 0.000 0.000 0.304 62 V C 1.194 177.249 176.094 -0.066 0.000 1.138 62 V CA 1.204 63.489 62.300 -0.026 0.000 1.266 62 V CB 1.105 32.921 31.823 -0.011 0.000 0.923 62 V HN 0.884 nan 8.190 nan 0.000 0.505 63 V N 3.280 123.147 119.914 -0.078 0.000 3.193 63 V HA 0.265 4.385 4.120 0.000 0.000 0.237 63 V C 0.425 176.389 176.094 -0.216 0.000 1.447 63 V CA 0.241 62.462 62.300 -0.131 0.000 1.227 63 V CB 0.728 32.474 31.823 -0.128 0.000 1.040 63 V HN 0.838 nan 8.190 nan 0.000 0.458 64 R N 0.954 121.322 120.500 -0.221 0.000 2.500 64 R HA 0.554 4.894 4.340 0.000 0.000 0.299 64 R C -0.554 175.769 176.300 0.039 0.000 1.038 64 R CA 0.001 55.893 56.100 -0.346 0.000 0.903 64 R CB 1.884 31.772 30.300 -0.688 0.000 1.177 64 R HN 0.416 nan 8.270 nan 0.000 0.455 65 T N -1.394 113.317 114.554 0.263 0.000 2.944 65 T HA 0.292 4.643 4.350 0.000 0.000 0.284 65 T C 0.800 175.625 174.700 0.209 0.000 1.010 65 T CA -1.001 61.207 62.100 0.181 0.000 1.025 65 T CB 2.193 71.133 68.868 0.120 0.000 1.079 65 T HN 0.412 nan 8.240 nan 0.000 0.516 66 K N -0.202 120.261 120.400 0.105 0.000 2.400 66 K HA 0.128 4.448 4.320 0.000 0.000 0.194 66 K C 1.837 178.448 176.600 0.019 0.000 1.033 66 K CA 0.318 56.646 56.287 0.069 0.000 1.021 66 K CB 0.074 32.600 32.500 0.044 0.000 0.808 66 K HN 0.639 nan 8.250 nan 0.000 0.505 67 K N -0.159 120.248 120.400 0.011 0.000 2.352 67 K HA 0.039 4.359 4.320 0.000 0.000 0.194 67 K C 0.626 177.203 176.600 -0.038 0.000 1.038 67 K CA 0.728 56.999 56.287 -0.026 0.000 1.023 67 K CB 0.285 32.759 32.500 -0.043 0.000 0.840 67 K HN 0.230 nan 8.250 nan 0.000 0.519 68 G N 0.479 109.275 108.800 -0.006 0.000 2.601 68 G HA2 -0.281 3.679 3.960 0.000 0.000 0.261 68 G HA3 -0.281 3.679 3.960 0.000 0.000 0.261 68 G C -0.485 174.394 174.900 -0.035 0.000 1.289 68 G CA -0.137 44.931 45.100 -0.052 0.000 0.920 68 G HN 0.171 nan 8.290 nan 0.000 0.571 69 V N 0.462 120.332 119.914 -0.073 0.000 3.113 69 V HA 0.966 5.086 4.120 0.000 0.000 0.316 69 V C 0.174 176.232 176.094 -0.061 0.000 1.125 69 V CA -0.320 61.956 62.300 -0.040 0.000 1.026 69 V CB 1.979 33.798 31.823 -0.008 0.000 1.080 69 V HN 1.274 nan 8.190 nan 0.000 0.444 70 R N 0.957 121.434 120.500 -0.039 0.000 2.515 70 R HA 0.738 5.078 4.340 0.000 0.000 0.278 70 R C -0.615 175.671 176.300 -0.024 0.000 1.107 70 R CA -0.893 55.184 56.100 -0.039 0.000 0.945 70 R CB 2.282 32.559 30.300 -0.040 0.000 1.219 70 R HN 0.544 nan 8.270 nan 0.000 0.434 71 R N 1.879 122.366 120.500 -0.021 0.000 1.787 71 R HA 0.439 4.779 4.340 0.000 0.000 0.132 71 R C -1.071 175.223 176.300 -0.011 0.000 2.093 71 R CA -0.026 56.066 56.100 -0.013 0.000 1.747 71 R CB -1.091 29.204 30.300 -0.009 0.000 1.388 71 R HN 0.483 nan 8.270 nan 0.000 0.484 72 P HA 0.031 nan 4.420 nan 0.000 0.211 72 P C 0.199 177.493 177.300 -0.009 0.000 1.188 72 P CA 1.143 64.239 63.100 -0.008 0.000 0.904 72 P CB -0.168 31.528 31.700 -0.006 0.000 0.765 73 D N -1.130 119.264 120.400 -0.011 0.000 2.264 73 D HA -0.011 4.629 4.640 0.000 0.000 0.208 73 D C 1.452 177.744 176.300 -0.015 0.000 0.966 73 D CA 1.373 55.365 54.000 -0.012 0.000 0.864 73 D CB -0.906 39.886 40.800 -0.013 0.000 0.933 73 D HN 0.425 nan 8.370 nan 0.000 0.499 74 G N 0.405 109.194 108.800 -0.018 0.000 2.159 74 G HA2 -0.255 3.705 3.960 0.000 0.000 0.227 74 G HA3 -0.255 3.705 3.960 0.000 0.000 0.227 74 G C 0.262 175.145 174.900 -0.028 0.000 0.986 74 G CA 0.258 45.345 45.100 -0.022 0.000 0.651 74 G HN 0.707 nan 8.290 nan 0.000 0.523 75 S N -0.469 115.214 115.700 -0.028 0.000 2.549 75 S HA 0.639 5.109 4.470 0.000 0.000 0.283 75 S C 0.386 174.958 174.600 -0.047 0.000 1.320 75 S CA -0.067 58.113 58.200 -0.035 0.000 1.058 75 S CB 2.560 65.742 63.200 -0.030 0.000 0.882 75 S HN 1.017 nan 8.310 nan 0.000 0.498 76 V N 3.138 123.015 119.914 -0.060 0.000 2.881 76 V HA 0.571 4.691 4.120 0.000 0.000 0.316 76 V C -0.094 175.929 176.094 -0.120 0.000 1.070 76 V CA -1.014 61.236 62.300 -0.084 0.000 0.976 76 V CB 1.606 33.380 31.823 -0.083 0.000 1.038 76 V HN 0.924 nan 8.190 nan 0.000 0.446 77 I N 3.614 124.077 120.570 -0.179 0.000 2.503 77 I HA 0.510 4.680 4.170 0.000 0.000 0.282 77 I C -0.326 175.492 176.117 -0.499 0.000 1.059 77 I CA -0.541 60.582 61.300 -0.295 0.000 1.081 77 I CB 1.314 39.142 38.000 -0.287 0.000 1.210 77 I HN 0.676 nan 8.210 nan 0.000 0.450 78 R N 5.662 125.893 120.500 -0.449 0.000 2.393 78 R HA 0.653 4.993 4.340 0.000 0.000 0.315 78 R C -1.539 174.500 176.300 -0.436 0.000 0.952 78 R CA -0.484 55.346 56.100 -0.450 0.000 0.842 78 R CB 1.110 31.293 30.300 -0.195 0.000 1.163 78 R HN 0.242 nan 8.270 nan 0.000 0.450 79 F N 1.445 121.390 119.950 -0.007 0.000 2.380 79 F HA 0.237 4.764 4.527 0.000 0.000 0.325 79 F C 0.979 176.777 175.800 -0.004 0.000 1.136 79 F CA -0.719 57.279 58.000 -0.003 0.000 1.171 79 F CB 0.632 39.632 39.000 -0.000 0.000 1.230 79 F HN 0.499 nan 8.300 nan 0.000 0.554 80 D N 0.192 120.703 120.400 0.186 0.000 2.333 80 D HA 0.140 4.780 4.640 0.000 0.000 0.208 80 D C 0.937 177.289 176.300 0.088 0.000 0.984 80 D CA 0.461 54.520 54.000 0.098 0.000 0.873 80 D CB 0.012 40.851 40.800 0.064 0.000 0.935 80 D HN 0.601 nan 8.370 nan 0.000 0.521 81 G N -0.349 108.515 108.800 0.106 0.000 2.509 81 G HA2 0.384 4.344 3.960 0.000 0.000 0.328 81 G HA3 0.384 4.344 3.960 0.000 0.000 0.328 81 G C -0.372 174.567 174.900 0.064 0.000 1.194 81 G CA -0.579 44.558 45.100 0.062 0.000 0.967 81 G HN -0.147 nan 8.290 nan 0.000 0.488 82 N N 0.201 118.922 118.700 0.035 0.000 2.424 82 N HA 0.616 5.356 4.740 0.000 0.000 0.271 82 N C -0.227 175.283 175.510 -0.001 0.000 0.985 82 N CA -0.112 52.954 53.050 0.027 0.000 0.921 82 N CB 1.805 40.309 38.487 0.028 0.000 1.149 82 N HN 0.723 nan 8.380 nan 0.000 0.492 83 A N 0.934 123.739 122.820 -0.025 0.000 2.486 83 A HA 0.840 5.160 4.320 0.000 0.000 0.289 83 A C -0.989 176.575 177.584 -0.032 0.000 1.176 83 A CA -0.587 51.427 52.037 -0.038 0.000 0.757 83 A CB 1.553 20.509 19.000 -0.075 0.000 1.337 83 A HN 0.656 nan 8.150 nan 0.000 0.423 84 C N -0.541 118.748 119.300 -0.018 0.000 3.241 84 C HA 0.621 5.081 4.460 0.000 0.000 0.348 84 C C -1.674 173.326 174.990 0.016 0.000 1.180 84 C CA -0.236 58.781 59.018 -0.002 0.000 1.273 84 C CB 1.023 28.768 27.740 0.009 0.000 1.620 84 C HN 0.869 nan 8.230 nan 0.000 0.510 85 V N 5.558 125.489 119.914 0.029 0.000 2.378 85 V HA 0.405 4.525 4.120 0.000 0.000 0.288 85 V C -0.114 176.015 176.094 0.058 0.000 1.016 85 V CA -0.313 62.016 62.300 0.048 0.000 0.840 85 V CB 1.501 33.356 31.823 0.055 0.000 0.994 85 V HN 0.729 nan 8.190 nan 0.000 0.431 86 L N 6.916 128.169 121.223 0.050 0.000 2.418 86 L HA 0.409 4.749 4.340 0.000 0.000 0.274 86 L C 0.138 177.034 176.870 0.044 0.000 1.135 86 L CA 0.311 55.178 54.840 0.044 0.000 0.870 86 L CB -0.008 42.072 42.059 0.035 0.000 1.154 86 L HN 0.556 nan 8.230 nan 0.000 0.462 87 L N 0.331 121.580 121.223 0.044 0.000 2.260 87 L HA 0.638 4.978 4.340 0.000 0.000 0.265 87 L C 0.542 177.420 176.870 0.014 0.000 1.015 87 L CA -1.085 53.773 54.840 0.030 0.000 0.826 87 L CB 0.823 42.902 42.059 0.034 0.000 1.373 87 L HN 0.234 nan 8.230 nan 0.000 0.450 88 N N 1.062 119.761 118.700 -0.001 0.000 2.626 88 N HA -0.087 4.653 4.740 0.000 0.000 0.193 88 N C 0.725 176.232 175.510 -0.005 0.000 1.213 88 N CA 0.577 53.624 53.050 -0.005 0.000 0.914 88 N CB -0.745 37.733 38.487 -0.015 0.000 0.994 88 N HN 0.784 nan 8.380 nan 0.000 0.447 89 N N 1.238 119.938 118.700 -0.000 0.000 3.667 89 N HA -0.302 4.438 4.740 0.000 0.000 0.216 89 N C 0.586 176.092 175.510 -0.007 0.000 0.363 89 N CA 2.089 55.141 53.050 0.002 0.000 2.308 89 N CB -1.604 36.885 38.487 0.003 0.000 1.474 89 N HN 0.401 nan 8.380 nan 0.000 0.359 90 N N 0.724 119.418 118.700 -0.009 0.000 2.381 90 N HA 0.010 4.750 4.740 0.000 0.000 0.182 90 N C 0.839 176.334 175.510 -0.025 0.000 1.025 90 N CA 1.936 54.978 53.050 -0.014 0.000 0.888 90 N CB -0.547 37.933 38.487 -0.011 0.000 0.965 90 N HN 0.417 nan 8.380 nan 0.000 0.438 91 S N -0.201 115.482 115.700 -0.029 0.000 2.554 91 S HA 0.156 4.626 4.470 0.000 0.000 0.226 91 S C 0.063 174.625 174.600 -0.063 0.000 0.980 91 S CA -0.540 57.636 58.200 -0.040 0.000 0.939 91 S CB 0.733 63.914 63.200 -0.031 0.000 0.832 91 S HN 0.117 nan 8.310 nan 0.000 0.486 92 E N 1.259 121.418 120.200 -0.069 0.000 3.439 92 E HA -0.258 4.092 4.350 0.000 0.000 0.385 92 E C -0.332 176.212 176.600 -0.093 0.000 1.557 92 E CA 1.374 57.708 56.400 -0.110 0.000 1.684 92 E CB -1.197 28.375 29.700 -0.214 0.000 1.677 92 E HN 0.417 nan 8.360 nan 0.000 0.455 93 Q N 0.717 120.434 119.800 -0.138 0.000 2.744 93 Q HA -0.139 4.201 4.340 0.000 0.000 0.143 93 Q C -2.191 173.789 176.000 -0.033 0.000 1.449 93 Q CA 1.213 56.966 55.803 -0.084 0.000 0.564 93 Q CB -1.549 27.148 28.738 -0.069 0.000 0.704 93 Q HN 0.335 nan 8.270 nan 0.000 0.316 94 P HA -0.136 nan 4.420 nan 0.000 0.263 94 P C 0.982 178.288 177.300 0.011 0.000 1.162 94 P CA 0.362 63.475 63.100 0.022 0.000 0.758 94 P CB 0.561 32.280 31.700 0.032 0.000 0.773 95 I N 1.483 122.064 120.570 0.017 0.000 2.202 95 I HA -0.125 4.045 4.170 0.000 0.000 0.242 95 I C 1.813 177.940 176.117 0.016 0.000 1.091 95 I CA 1.564 62.873 61.300 0.014 0.000 1.368 95 I CB -0.637 37.374 38.000 0.018 0.000 1.058 95 I HN 0.472 nan 8.210 nan 0.000 0.410 96 G N -0.043 108.772 108.800 0.026 0.000 2.525 96 G HA2 0.221 4.181 3.960 0.000 0.000 0.276 96 G HA3 0.221 4.181 3.960 0.000 0.000 0.276 96 G C -0.025 174.882 174.900 0.012 0.000 1.388 96 G CA 0.535 45.653 45.100 0.030 0.000 1.050 96 G HN 0.337 nan 8.290 nan 0.000 0.520 97 T N -3.363 111.194 114.554 0.006 0.000 3.631 97 T HA 0.634 4.984 4.350 0.000 0.000 0.256 97 T C -0.351 174.313 174.700 -0.059 0.000 1.187 97 T CA -0.559 61.528 62.100 -0.021 0.000 1.667 97 T CB 0.109 68.969 68.868 -0.014 0.000 0.804 97 T HN 0.833 nan 8.240 nan 0.000 0.639 98 R N 0.893 121.330 120.500 -0.104 0.000 4.162 98 R HA 0.399 4.739 4.340 0.000 0.000 0.260 98 R C -2.130 173.950 176.300 -0.367 0.000 0.964 98 R CA -0.581 55.360 56.100 -0.265 0.000 1.072 98 R CB 0.682 30.784 30.300 -0.330 0.000 1.259 98 R HN 0.514 nan 8.270 nan 0.000 0.593 99 I N 3.156 123.428 120.570 -0.496 0.000 2.647 99 I HA 0.460 4.630 4.170 0.000 0.000 0.295 99 I C -0.896 174.885 176.117 -0.560 0.000 1.078 99 I CA -0.816 60.253 61.300 -0.386 0.000 1.048 99 I CB 1.955 39.866 38.000 -0.147 0.000 1.239 99 I HN 0.403 nan 8.210 nan 0.000 0.421 100 F N 3.648 123.581 119.950 -0.027 0.000 2.449 100 F HA 0.775 5.302 4.527 0.000 0.000 0.344 100 F C 0.579 176.354 175.800 -0.042 0.000 1.180 100 F CA -0.860 57.124 58.000 -0.027 0.000 1.209 100 F CB 1.155 40.143 39.000 -0.021 0.000 1.440 100 F HN 0.541 nan 8.300 nan 0.000 0.526 101 G N 1.233 110.071 108.800 0.064 0.000 2.340 101 G HA2 0.393 4.353 3.960 0.000 0.000 0.298 101 G HA3 0.393 4.353 3.960 0.000 0.000 0.298 101 G C -3.351 171.521 174.900 -0.046 0.000 1.498 101 G CA -1.086 44.017 45.100 0.005 0.000 0.847 101 G HN -0.022 nan 8.290 nan 0.000 0.594 102 P HA 0.365 nan 4.420 nan 0.000 0.271 102 P C 0.488 177.696 177.300 -0.153 0.000 1.238 102 P CA 0.411 63.489 63.100 -0.038 0.000 0.794 102 P CB 1.091 32.838 31.700 0.079 0.000 0.959 103 V N -3.628 116.252 119.914 -0.056 0.000 6.588 103 V HA 0.782 4.902 4.120 0.000 0.000 0.141 103 V C 0.074 176.214 176.094 0.076 0.000 1.365 103 V CA 0.259 62.511 62.300 -0.080 0.000 1.050 103 V CB 0.450 32.247 31.823 -0.042 0.000 2.186 103 V HN 0.777 nan 8.190 nan 0.000 0.316 104 T N 0.870 115.470 114.554 0.075 0.000 3.880 104 T HA 0.174 4.524 4.350 0.000 0.000 0.443 104 T C 0.089 174.816 174.700 0.045 0.000 1.266 104 T CA 0.040 62.206 62.100 0.110 0.000 1.080 104 T CB 0.862 69.831 68.868 0.168 0.000 1.355 104 T HN 1.114 nan 8.240 nan 0.000 0.440 105 R N 2.517 123.041 120.500 0.040 0.000 2.395 105 R HA -0.006 4.334 4.340 0.000 0.000 0.202 105 R C 0.434 176.743 176.300 0.015 0.000 1.088 105 R CA 1.007 57.121 56.100 0.024 0.000 1.090 105 R CB -0.151 30.163 30.300 0.023 0.000 0.876 105 R HN 0.551 nan 8.270 nan 0.000 0.477 106 E N 0.993 121.199 120.200 0.011 0.000 2.358 106 E HA -0.010 4.340 4.350 0.000 0.000 0.195 106 E C 1.560 178.137 176.600 -0.039 0.000 1.010 106 E CA 0.741 57.137 56.400 -0.006 0.000 0.856 106 E CB 0.155 29.854 29.700 -0.001 0.000 0.795 106 E HN 0.579 nan 8.360 nan 0.000 0.504 107 L N -1.255 119.935 121.223 -0.055 0.000 2.906 107 L HA 0.379 4.719 4.340 0.000 0.000 0.255 107 L C 1.203 178.072 176.870 -0.003 0.000 1.166 107 L CA -0.151 54.618 54.840 -0.118 0.000 0.977 107 L CB 0.253 42.149 42.059 -0.272 0.000 1.313 107 L HN -0.070 nan 8.230 nan 0.000 0.549 108 R N 0.797 121.312 120.500 0.025 0.000 2.357 108 R HA 0.032 4.372 4.340 0.000 0.000 0.202 108 R C 0.586 176.934 176.300 0.080 0.000 1.047 108 R CA 0.644 56.776 56.100 0.054 0.000 1.034 108 R CB -0.828 29.493 30.300 0.036 0.000 0.875 108 R HN 0.556 nan 8.270 nan 0.000 0.473 109 S N 0.930 116.685 115.700 0.093 0.000 2.525 109 S HA 0.019 4.489 4.470 0.000 0.000 0.285 109 S C 0.418 175.109 174.600 0.151 0.000 1.283 109 S CA -0.314 57.952 58.200 0.110 0.000 1.072 109 S CB 0.997 64.262 63.200 0.108 0.000 0.867 109 S HN 0.495 nan 8.310 nan 0.000 0.492 110 E N 2.349 122.603 120.200 0.091 0.000 3.044 110 E HA -0.417 3.933 4.350 0.000 0.000 0.196 110 E C 1.792 178.421 176.600 0.048 0.000 0.925 110 E CA 2.413 58.850 56.400 0.061 0.000 1.720 110 E CB -0.758 28.967 29.700 0.043 0.000 1.674 110 E HN 0.983 nan 8.360 nan 0.000 0.402 111 K N 0.772 121.190 120.400 0.029 0.000 2.217 111 K HA -0.086 4.234 4.320 0.000 0.000 0.202 111 K C 1.663 178.133 176.600 -0.215 0.000 1.051 111 K CA 1.507 57.720 56.287 -0.123 0.000 0.952 111 K CB -0.159 32.198 32.500 -0.237 0.000 0.736 111 K HN 0.204 nan 8.250 nan 0.000 0.453 112 F N 1.065 121.016 119.950 0.001 0.000 2.664 112 F HA 0.215 4.742 4.527 0.000 0.000 0.301 112 F C 1.976 177.773 175.800 -0.004 0.000 1.126 112 F CA -0.351 57.648 58.000 -0.001 0.000 1.373 112 F CB -0.049 38.952 39.000 0.002 0.000 1.042 112 F HN -0.111 nan 8.300 nan 0.000 0.535 113 M N 0.750 120.414 119.600 0.106 0.000 2.108 113 M HA -0.268 4.212 4.480 0.000 0.000 0.257 113 M C 2.453 178.783 176.300 0.052 0.000 1.071 113 M CA 1.682 57.023 55.300 0.069 0.000 1.093 113 M CB -0.178 32.442 32.600 0.032 0.000 1.345 113 M HN -0.054 nan 8.290 nan 0.000 0.403 114 K N 0.270 120.690 120.400 0.034 0.000 2.074 114 K HA -0.153 4.167 4.320 0.000 0.000 0.209 114 K C 1.448 178.067 176.600 0.031 0.000 1.048 114 K CA 1.782 58.081 56.287 0.019 0.000 0.926 114 K CB -0.768 31.732 32.500 0.001 0.000 0.713 114 K HN 0.327 nan 8.250 nan 0.000 0.444 115 I N 1.608 122.220 120.570 0.070 0.000 2.127 115 I HA -0.258 3.912 4.170 0.000 0.000 0.241 115 I C 2.103 178.237 176.117 0.028 0.000 1.075 115 I CA 1.525 62.861 61.300 0.059 0.000 1.334 115 I CB -0.576 37.489 38.000 0.108 0.000 1.040 115 I HN 0.377 nan 8.210 nan 0.000 0.405 116 I N -2.684 117.911 120.570 0.042 0.000 2.756 116 I HA -0.147 4.023 4.170 0.000 0.000 0.262 116 I C 2.208 178.331 176.117 0.010 0.000 1.225 116 I CA 1.093 62.407 61.300 0.023 0.000 1.472 116 I CB -0.693 37.327 38.000 0.033 0.000 1.094 116 I HN 0.006 nan 8.210 nan 0.000 0.454 117 S N 1.582 117.287 115.700 0.009 0.000 2.402 117 S HA 0.154 4.624 4.470 0.000 0.000 0.229 117 S C 1.073 175.663 174.600 -0.017 0.000 1.021 117 S CA 0.520 58.718 58.200 -0.003 0.000 0.974 117 S CB -0.331 62.867 63.200 -0.003 0.000 0.800 117 S HN 0.335 nan 8.310 nan 0.000 0.484 118 L N 1.638 122.845 121.223 -0.026 0.000 2.360 118 L HA 0.242 4.582 4.340 0.000 0.000 0.276 118 L C 1.642 178.479 176.870 -0.055 0.000 1.121 118 L CA -0.472 54.337 54.840 -0.052 0.000 0.845 118 L CB 0.297 42.311 42.059 -0.075 0.000 1.143 118 L HN 0.164 nan 8.230 nan 0.000 0.452 119 A N 5.510 128.294 122.820 -0.060 0.000 1.865 119 A HA -0.273 4.047 4.320 0.000 0.000 0.244 119 A C -0.280 177.281 177.584 -0.039 0.000 1.984 119 A CA 2.127 54.136 52.037 -0.048 0.000 0.785 119 A CB -2.324 16.642 19.000 -0.057 0.000 0.849 119 A HN 0.815 nan 8.150 nan 0.000 0.501 120 P HA -0.237 nan 4.420 nan 0.000 0.260 120 P C 0.800 178.095 177.300 -0.009 0.000 0.829 120 P CA 2.103 65.183 63.100 -0.033 0.000 1.087 120 P CB -0.169 31.505 31.700 -0.044 0.000 0.816 121 E N -3.111 117.090 120.200 0.001 0.000 2.587 121 E HA 0.303 4.653 4.350 0.000 0.000 0.115 121 E C -0.311 176.305 176.600 0.027 0.000 1.219 121 E CA -0.720 55.692 56.400 0.019 0.000 0.816 121 E CB 0.324 30.047 29.700 0.038 0.000 2.119 121 E HN -0.033 nan 8.360 nan 0.000 0.503 122 V N 0.000 119.942 119.914 0.047 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.331 62.300 0.051 0.000 1.235 122 V CB 0.000 31.873 31.823 0.083 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556