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 1xca_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT MELTNDGELI LTMTADDVVC TRVYVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.349 177.300 0.082 0.000 1.155 1 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 1 P CB 0.000 31.685 31.700 -0.026 0.000 0.726 2 N N 0.636 119.335 118.700 -0.002 0.000 2.569 2 N HA 0.308 5.051 4.740 0.004 0.000 0.254 2 N C -0.138 175.483 175.510 0.184 0.000 1.004 2 N CA -0.512 52.629 53.050 0.152 0.000 0.904 2 N CB 0.469 39.016 38.487 0.099 0.000 1.165 2 N HN -0.204 nan 8.380 nan 0.000 0.513 3 F N 0.124 120.267 119.950 0.322 0.000 2.789 3 F HA 0.232 4.762 4.527 0.005 0.000 0.300 3 F C 1.217 177.329 175.800 0.521 0.000 1.132 3 F CA -0.145 58.098 58.000 0.406 0.000 1.404 3 F CB -0.168 39.043 39.000 0.352 0.000 1.114 3 F HN 0.213 nan 8.300 nan 0.000 0.584 4 S N 0.804 116.801 115.700 0.495 0.000 2.593 4 S HA 0.398 4.871 4.470 0.004 0.000 0.300 4 S C 0.711 175.471 174.600 0.266 0.000 1.267 4 S CA 0.586 58.982 58.200 0.325 0.000 1.065 4 S CB -0.018 63.284 63.200 0.171 0.000 0.807 4 S HN 0.641 nan 8.310 nan 0.000 0.499 5 G N 2.800 111.713 108.800 0.189 0.000 2.350 5 G HA2 0.084 4.046 3.960 0.004 0.000 0.282 5 G HA3 0.084 4.046 3.960 0.004 0.000 0.282 5 G C -1.782 173.038 174.900 -0.134 0.000 1.314 5 G CA -0.950 44.094 45.100 -0.093 0.000 0.915 5 G HN 0.559 nan 8.290 nan 0.000 0.499 6 N N 0.134 118.607 118.700 -0.379 0.000 2.443 6 N HA 0.480 5.223 4.740 0.004 0.000 0.269 6 N C -1.448 173.821 175.510 -0.402 0.000 0.985 6 N CA -0.280 52.637 53.050 -0.223 0.000 0.921 6 N CB 1.368 39.782 38.487 -0.123 0.000 1.195 6 N HN 0.411 nan 8.380 nan 0.000 0.492 7 W N 2.294 123.590 121.300 -0.007 0.000 2.520 7 W HA 0.397 5.059 4.660 0.004 0.000 0.323 7 W C 0.715 177.363 176.519 0.215 0.000 1.062 7 W CA -0.730 56.649 57.345 0.056 0.000 1.215 7 W CB 1.218 30.608 29.460 -0.117 0.000 1.340 7 W HN 0.091 nan 8.180 nan 0.000 0.516 8 K N 5.108 125.781 120.400 0.456 0.000 2.265 8 K HA 0.394 4.716 4.320 0.004 0.000 0.267 8 K C -0.652 176.118 176.600 0.283 0.000 0.994 8 K CA -0.657 55.824 56.287 0.323 0.000 0.860 8 K CB 1.129 33.712 32.500 0.138 0.000 1.099 8 K HN 0.753 nan 8.250 nan 0.000 0.448 9 I N 6.867 127.467 120.570 0.049 0.000 2.598 9 I HA -0.056 4.117 4.170 0.004 0.000 0.284 9 I C 1.220 177.208 176.117 -0.215 0.000 1.140 9 I CA 0.074 61.085 61.300 -0.482 0.000 1.420 9 I CB 0.587 38.238 38.000 -0.582 0.000 1.387 9 I HN 0.756 nan 8.210 nan 0.000 0.553 10 I N 5.338 125.783 120.570 -0.208 0.000 3.616 10 I HA 0.265 4.438 4.170 0.004 0.000 0.296 10 I C 0.177 176.232 176.117 -0.103 0.000 1.226 10 I CA -0.211 61.031 61.300 -0.098 0.000 1.394 10 I CB 0.102 38.081 38.000 -0.035 0.000 1.171 10 I HN 0.497 nan 8.210 nan 0.000 0.442 11 R N 0.575 120.987 120.500 -0.148 0.000 2.643 11 R HA 0.717 5.059 4.340 0.004 0.000 0.269 11 R C -1.128 175.094 176.300 -0.130 0.000 1.037 11 R CA -0.619 55.417 56.100 -0.106 0.000 0.894 11 R CB 1.581 31.846 30.300 -0.057 0.000 1.238 11 R HN 0.045 nan 8.270 nan 0.000 0.459 12 S N 0.289 115.939 115.700 -0.084 0.000 2.599 12 S HA 0.548 5.021 4.470 0.004 0.000 0.287 12 S C -1.520 173.077 174.600 -0.006 0.000 1.105 12 S CA -0.576 57.587 58.200 -0.061 0.000 0.899 12 S CB 1.920 65.072 63.200 -0.080 0.000 1.100 12 S HN 0.684 nan 8.310 nan 0.000 0.482 13 E N 1.552 121.771 120.200 0.031 0.000 2.381 13 E HA 0.295 4.647 4.350 0.004 0.000 0.286 13 E C -0.922 175.727 176.600 0.082 0.000 0.960 13 E CA -0.230 56.199 56.400 0.049 0.000 0.793 13 E CB 0.924 30.642 29.700 0.030 0.000 1.225 13 E HN 0.939 nan 8.360 nan 0.000 0.420 14 N N 2.171 120.919 118.700 0.079 0.000 2.782 14 N HA -0.252 4.490 4.740 0.004 0.000 0.251 14 N C 0.270 175.839 175.510 0.098 0.000 1.101 14 N CA 0.695 53.786 53.050 0.068 0.000 0.764 14 N CB -0.824 37.690 38.487 0.045 0.000 1.122 14 N HN 0.469 nan 8.380 nan 0.000 0.561 15 F N 1.581 121.530 119.950 -0.001 0.000 2.051 15 F HA -0.116 4.413 4.527 0.003 0.000 0.296 15 F C 2.348 178.149 175.800 0.001 0.000 1.122 15 F CA 2.284 60.284 58.000 0.000 0.000 1.201 15 F CB -0.338 38.661 39.000 -0.002 0.000 0.978 15 F HN 0.201 nan 8.300 nan 0.000 0.472 16 E N -0.343 119.766 120.200 -0.152 0.000 2.110 16 E HA -0.267 4.086 4.350 0.004 0.000 0.193 16 E C 2.045 178.528 176.600 -0.194 0.000 0.988 16 E CA 1.324 57.577 56.400 -0.244 0.000 0.804 16 E CB -0.151 29.513 29.700 -0.061 0.000 0.745 16 E HN 0.397 nan 8.360 nan 0.000 0.458 17 E N 0.244 120.380 120.200 -0.107 0.000 2.153 17 E HA -0.164 4.189 4.350 0.004 0.000 0.194 17 E C 1.819 178.358 176.600 -0.101 0.000 0.988 17 E CA 0.477 56.830 56.400 -0.078 0.000 0.811 17 E CB -0.143 29.536 29.700 -0.035 0.000 0.746 17 E HN 0.220 nan 8.360 nan 0.000 0.466 18 L N -0.109 121.032 121.223 -0.137 0.000 2.056 18 L HA -0.082 4.261 4.340 0.004 0.000 0.207 18 L C 1.819 178.588 176.870 -0.167 0.000 1.078 18 L CA 1.527 56.290 54.840 -0.129 0.000 0.749 18 L CB -0.231 41.758 42.059 -0.116 0.000 0.901 18 L HN 0.191 nan 8.230 nan 0.000 0.433 19 L N -0.811 120.249 121.223 -0.273 0.000 2.217 19 L HA -0.165 4.177 4.340 0.004 0.000 0.211 19 L C 2.532 179.318 176.870 -0.140 0.000 1.107 19 L CA 1.083 55.783 54.840 -0.233 0.000 0.783 19 L CB -0.565 41.296 42.059 -0.329 0.000 0.919 19 L HN 0.294 nan 8.230 nan 0.000 0.442 20 K N 0.655 120.980 120.400 -0.125 0.000 2.057 20 K HA -0.132 4.191 4.320 0.004 0.000 0.206 20 K C 1.913 178.477 176.600 -0.061 0.000 1.050 20 K CA 1.589 57.828 56.287 -0.080 0.000 0.935 20 K CB 0.074 32.533 32.500 -0.068 0.000 0.715 20 K HN 0.284 nan 8.250 nan 0.000 0.439 21 V N -0.662 119.217 119.914 -0.060 0.000 3.141 21 V HA -0.033 4.090 4.120 0.004 0.000 0.265 21 V C 1.555 177.624 176.094 -0.042 0.000 1.126 21 V CA 1.041 63.314 62.300 -0.044 0.000 1.141 21 V CB -0.481 31.320 31.823 -0.037 0.000 0.743 21 V HN 0.181 nan 8.190 nan 0.000 0.492 22 L N 1.181 122.372 121.223 -0.053 0.000 2.611 22 L HA 0.488 4.830 4.340 0.004 0.000 0.229 22 L C 1.889 178.734 176.870 -0.041 0.000 1.137 22 L CA 0.657 55.470 54.840 -0.046 0.000 0.901 22 L CB -0.234 41.793 42.059 -0.053 0.000 1.098 22 L HN 0.584 nan 8.230 nan 0.000 0.456 23 G N -0.117 108.658 108.800 -0.041 0.000 2.179 23 G HA2 -0.265 3.698 3.960 0.004 0.000 0.260 23 G HA3 -0.265 3.698 3.960 0.004 0.000 0.260 23 G C 0.366 175.245 174.900 -0.035 0.000 0.977 23 G CA 0.130 45.210 45.100 -0.034 0.000 0.641 23 G HN 0.112 nan 8.290 nan 0.000 0.533 24 V N 2.384 122.270 119.914 -0.046 0.000 2.655 24 V HA 0.349 4.472 4.120 0.004 0.000 0.300 24 V C 1.013 177.083 176.094 -0.039 0.000 1.044 24 V CA -0.056 62.218 62.300 -0.043 0.000 1.095 24 V CB 0.659 32.447 31.823 -0.059 0.000 0.952 24 V HN 0.728 nan 8.190 nan 0.000 0.485 25 N N 4.205 122.889 118.700 -0.028 0.000 2.381 25 N HA 0.162 4.905 4.740 0.004 0.000 0.254 25 N C 1.033 176.529 175.510 -0.022 0.000 1.264 25 N CA -0.081 52.955 53.050 -0.022 0.000 0.942 25 N CB 0.566 39.044 38.487 -0.015 0.000 1.190 25 N HN 0.345 nan 8.380 nan 0.000 0.495 26 V N -1.961 117.942 119.914 -0.018 0.000 2.250 26 V HA -0.360 3.763 4.120 0.004 0.000 0.250 26 V C 2.423 178.512 176.094 -0.008 0.000 1.060 26 V CA 2.303 64.595 62.300 -0.014 0.000 1.030 26 V CB -1.128 30.690 31.823 -0.009 0.000 0.643 26 V HN 0.782 nan 8.190 nan 0.000 0.445 27 M N -0.158 119.439 119.600 -0.005 0.000 2.115 27 M HA -0.214 4.269 4.480 0.004 0.000 0.258 27 M C 2.226 178.527 176.300 0.003 0.000 1.071 27 M CA 2.416 57.717 55.300 0.000 0.000 1.100 27 M CB -0.395 32.205 32.600 0.001 0.000 1.292 27 M HN 0.399 nan 8.290 nan 0.000 0.415 28 L N 0.631 121.853 121.223 -0.001 0.000 2.187 28 L HA -0.170 4.172 4.340 0.004 0.000 0.213 28 L C 2.562 179.433 176.870 0.001 0.000 1.100 28 L CA 1.691 56.532 54.840 0.002 0.000 0.765 28 L CB -1.003 41.053 42.059 -0.004 0.000 0.904 28 L HN 0.351 nan 8.230 nan 0.000 0.437 29 R N -0.994 119.499 120.500 -0.013 0.000 2.115 29 R HA -0.094 4.249 4.340 0.004 0.000 0.226 29 R C 2.041 178.351 176.300 0.017 0.000 1.100 29 R CA 0.638 56.722 56.100 -0.025 0.000 0.980 29 R CB -0.118 30.152 30.300 -0.051 0.000 0.875 29 R HN 0.257 nan 8.270 nan 0.000 0.445 30 K N 0.705 121.117 120.400 0.021 0.000 2.062 30 K HA -0.019 4.304 4.320 0.004 0.000 0.205 30 K C 2.035 178.664 176.600 0.048 0.000 1.051 30 K CA 0.853 57.162 56.287 0.035 0.000 0.941 30 K CB -0.182 32.331 32.500 0.022 0.000 0.719 30 K HN 0.136 nan 8.250 nan 0.000 0.440 31 I N 1.171 121.765 120.570 0.041 0.000 2.315 31 I HA -0.169 4.004 4.170 0.004 0.000 0.248 31 I C 2.300 178.458 176.117 0.068 0.000 1.117 31 I CA 1.020 62.346 61.300 0.044 0.000 1.404 31 I CB -1.332 36.687 38.000 0.033 0.000 1.071 31 I HN -0.019 nan 8.210 nan 0.000 0.419 32 A N 0.670 123.546 122.820 0.093 0.000 1.898 32 A HA -0.105 4.217 4.320 0.004 0.000 0.216 32 A C 2.542 180.276 177.584 0.250 0.000 1.181 32 A CA 1.452 53.589 52.037 0.166 0.000 0.620 32 A CB -0.845 18.254 19.000 0.166 0.000 0.819 32 A HN 0.233 nan 8.150 nan 0.000 0.442 33 V N -0.255 119.798 119.914 0.232 0.000 2.427 33 V HA -0.207 3.916 4.120 0.004 0.000 0.248 33 V C 3.008 179.160 176.094 0.096 0.000 1.051 33 V CA 1.874 64.309 62.300 0.224 0.000 1.048 33 V CB -1.034 30.894 31.823 0.175 0.000 0.666 33 V HN 0.609 nan 8.190 nan 0.000 0.456 34 A N -0.048 122.815 122.820 0.071 0.000 1.897 34 A HA -0.000 4.322 4.320 0.004 0.000 0.215 34 A C 2.377 179.976 177.584 0.025 0.000 1.181 34 A CA 1.672 53.732 52.037 0.038 0.000 0.620 34 A CB -0.728 18.292 19.000 0.033 0.000 0.821 34 A HN 0.545 nan 8.150 nan 0.000 0.443 35 A N -0.521 122.321 122.820 0.036 0.000 2.070 35 A HA 0.297 4.619 4.320 0.004 0.000 0.220 35 A C 1.900 179.483 177.584 -0.002 0.000 1.159 35 A CA 1.538 53.590 52.037 0.024 0.000 0.656 35 A CB -0.560 18.463 19.000 0.039 0.000 0.800 35 A HN 1.090 nan 8.150 nan 0.000 0.453 36 A N -0.861 121.944 122.820 -0.025 0.000 2.577 36 A HA 0.487 4.810 4.320 0.004 0.000 0.280 36 A C 1.685 179.204 177.584 -0.109 0.000 1.331 36 A CA 0.634 52.602 52.037 -0.114 0.000 0.935 36 A CB -0.471 18.349 19.000 -0.300 0.000 1.082 36 A HN 0.292 nan 8.150 nan 0.000 0.525 37 S N 0.598 116.268 115.700 -0.051 0.000 2.414 37 S HA -0.133 4.340 4.470 0.004 0.000 0.225 37 S C 1.002 175.577 174.600 -0.042 0.000 1.041 37 S CA 1.379 59.556 58.200 -0.038 0.000 1.114 37 S CB -0.146 63.045 63.200 -0.015 0.000 1.064 37 S HN 0.634 nan 8.310 nan 0.000 0.420 38 K N 2.212 122.597 120.400 -0.024 0.000 2.432 38 K HA 0.282 4.604 4.320 0.004 0.000 0.226 38 K C -2.818 173.787 176.600 0.008 0.000 1.057 38 K CA -1.733 54.548 56.287 -0.010 0.000 1.034 38 K CB 1.368 33.869 32.500 0.002 0.000 1.561 38 K HN 0.310 nan 8.250 nan 0.000 0.492 39 P HA 0.131 nan 4.420 nan 0.000 0.276 39 P C -1.047 176.359 177.300 0.177 0.000 1.235 39 P CA -0.254 62.880 63.100 0.058 0.000 0.772 39 P CB 1.530 33.248 31.700 0.031 0.000 0.871 40 A N 3.506 126.406 122.820 0.133 0.000 2.414 40 A HA 0.618 4.941 4.320 0.004 0.000 0.306 40 A C -0.925 176.677 177.584 0.030 0.000 1.054 40 A CA -0.680 51.449 52.037 0.152 0.000 0.724 40 A CB 1.630 20.690 19.000 0.100 0.000 1.267 40 A HN 0.300 nan 8.150 nan 0.000 0.418 41 V N 1.906 121.801 119.914 -0.032 0.000 2.378 41 V HA 0.388 4.511 4.120 0.004 0.000 0.288 41 V C 0.053 176.200 176.094 0.087 0.000 1.016 41 V CA -0.410 61.829 62.300 -0.102 0.000 0.840 41 V CB 1.263 32.853 31.823 -0.387 0.000 0.994 41 V HN 0.940 nan 8.190 nan 0.000 0.431 42 E N 5.526 125.745 120.200 0.032 0.000 2.028 42 E HA 0.446 4.799 4.350 0.004 0.000 0.266 42 E C -0.969 175.679 176.600 0.081 0.000 0.962 42 E CA -0.392 56.058 56.400 0.083 0.000 0.784 42 E CB 0.695 30.435 29.700 0.067 0.000 1.114 42 E HN 0.671 nan 8.360 nan 0.000 0.414 43 I N 4.020 124.716 120.570 0.210 0.000 2.336 43 I HA 0.264 4.437 4.170 0.004 0.000 0.292 43 I C -0.218 176.042 176.117 0.238 0.000 0.991 43 I CA -0.804 60.623 61.300 0.212 0.000 1.227 43 I CB 1.291 39.486 38.000 0.326 0.000 1.366 43 I HN 0.195 nan 8.210 nan 0.000 0.466 44 K N 5.557 126.089 120.400 0.219 0.000 2.425 44 K HA 0.311 4.634 4.320 0.004 0.000 0.259 44 K C -0.813 175.798 176.600 0.018 0.000 0.978 44 K CA -0.470 55.913 56.287 0.159 0.000 0.883 44 K CB 1.297 33.920 32.500 0.205 0.000 1.110 44 K HN 0.438 nan 8.250 nan 0.000 0.436 45 Q N 2.760 122.526 119.800 -0.057 0.000 2.333 45 Q HA 0.260 4.603 4.340 0.004 0.000 0.268 45 Q C -0.982 174.879 176.000 -0.233 0.000 1.007 45 Q CA -0.323 55.282 55.803 -0.331 0.000 0.810 45 Q CB 1.128 29.682 28.738 -0.307 0.000 1.264 45 Q HN 0.524 nan 8.270 nan 0.000 0.452 46 E N 3.506 123.535 120.200 -0.285 0.000 2.751 46 E HA 0.293 4.646 4.350 0.004 0.000 0.219 46 E C 0.301 176.807 176.600 -0.156 0.000 1.060 46 E CA 0.094 56.397 56.400 -0.163 0.000 0.893 46 E CB 0.908 30.535 29.700 -0.122 0.000 1.300 46 E HN 1.051 nan 8.360 nan 0.000 0.433 47 G N 3.201 111.929 108.800 -0.119 0.000 2.687 47 G HA2 -0.390 3.573 3.960 0.004 0.000 0.303 47 G HA3 -0.390 3.573 3.960 0.004 0.000 0.303 47 G C 0.628 175.527 174.900 -0.000 0.000 1.209 47 G CA 0.494 45.576 45.100 -0.031 0.000 0.968 47 G HN 0.519 nan 8.290 nan 0.000 0.549 48 D N 1.492 121.928 120.400 0.059 0.000 2.369 48 D HA 0.345 4.988 4.640 0.004 0.000 0.211 48 D C 0.700 177.021 176.300 0.035 0.000 1.077 48 D CA 0.903 55.026 54.000 0.204 0.000 0.842 48 D CB 0.299 41.261 40.800 0.270 0.000 0.947 48 D HN 0.402 nan 8.370 nan 0.000 0.509 49 T N 0.436 114.878 114.554 -0.186 0.000 2.744 49 T HA 0.418 4.770 4.350 0.004 0.000 0.291 49 T C -0.333 174.061 174.700 -0.510 0.000 0.957 49 T CA -0.308 61.654 62.100 -0.229 0.000 1.002 49 T CB 0.646 69.424 68.868 -0.150 0.000 0.919 49 T HN -0.160 nan 8.240 nan 0.000 0.468 50 F N 2.322 121.951 119.950 -0.534 0.000 2.520 50 F HA 0.515 5.045 4.527 0.004 0.000 0.322 50 F C -0.493 174.955 175.800 -0.586 0.000 1.103 50 F CA -1.238 56.353 58.000 -0.681 0.000 0.926 50 F CB 1.705 39.950 39.000 -1.258 0.000 1.154 50 F HN 0.544 nan 8.300 nan 0.000 0.453 51 Y N 4.732 124.902 120.300 -0.216 0.000 2.326 51 Y HA 0.734 5.286 4.550 0.003 0.000 0.329 51 Y C -1.526 174.340 175.900 -0.056 0.000 0.973 51 Y CA -1.364 56.654 58.100 -0.137 0.000 1.162 51 Y CB 0.949 39.355 38.460 -0.091 0.000 1.147 51 Y HN 0.478 nan 8.280 nan 0.000 0.456 52 I N 7.279 127.485 120.570 -0.607 0.000 2.439 52 I HA 0.336 4.509 4.170 0.004 0.000 0.283 52 I C -0.823 174.940 176.117 -0.591 0.000 1.023 52 I CA -0.847 60.157 61.300 -0.494 0.000 1.100 52 I CB 1.667 39.521 38.000 -0.242 0.000 1.238 52 I HN 0.502 nan 8.210 nan 0.000 0.445 53 K N 5.029 125.073 120.400 -0.595 0.000 2.281 53 K HA 0.405 4.728 4.320 0.004 0.000 0.272 53 K C -0.684 175.810 176.600 -0.177 0.000 1.048 53 K CA -0.236 55.844 56.287 -0.346 0.000 0.898 53 K CB 1.038 33.413 32.500 -0.209 0.000 1.128 53 K HN 0.467 nan 8.250 nan 0.000 0.460 54 T N 2.636 117.104 114.554 -0.143 0.000 2.762 54 T HA 0.216 4.569 4.350 0.004 0.000 0.303 54 T C -0.660 174.007 174.700 -0.056 0.000 0.977 54 T CA -0.144 61.892 62.100 -0.106 0.000 0.961 54 T CB 0.927 69.718 68.868 -0.129 0.000 0.944 54 T HN 0.398 nan 8.240 nan 0.000 0.481 55 S N 2.192 117.874 115.700 -0.029 0.000 2.607 55 S HA 0.885 5.358 4.470 0.004 0.000 0.303 55 S C 0.334 174.934 174.600 -0.000 0.000 1.086 55 S CA -0.819 57.376 58.200 -0.008 0.000 0.995 55 S CB 1.829 65.032 63.200 0.005 0.000 1.084 55 S HN 0.895 nan 8.310 nan 0.000 0.507 56 T N -1.810 112.742 114.554 -0.002 0.000 2.647 56 T HA 0.599 4.952 4.350 0.004 0.000 0.295 56 T C -0.553 174.148 174.700 0.001 0.000 1.126 56 T CA -0.873 61.224 62.100 -0.004 0.000 1.040 56 T CB 0.512 69.366 68.868 -0.023 0.000 1.472 56 T HN 0.575 nan 8.240 nan 0.000 0.500 57 T N 0.192 114.745 114.554 -0.001 0.000 2.832 57 T HA 0.463 4.816 4.350 0.004 0.000 0.296 57 T C 1.295 175.998 174.700 0.004 0.000 0.968 57 T CA 0.115 62.217 62.100 0.003 0.000 1.107 57 T CB 0.414 69.284 68.868 0.003 0.000 0.916 57 T HN 2.385 nan 8.240 nan 0.000 0.517 58 V N -1.047 118.872 119.914 0.008 0.000 3.710 58 V HA -0.187 3.935 4.120 0.004 0.000 0.214 58 V C -0.096 176.004 176.094 0.011 0.000 0.429 58 V CA 1.672 63.978 62.300 0.010 0.000 1.007 58 V CB -2.860 28.970 31.823 0.011 0.000 1.117 58 V HN 1.378 nan 8.190 nan 0.000 1.243 59 R N -1.135 119.370 120.500 0.008 0.000 2.629 59 R HA 0.721 5.064 4.340 0.004 0.000 0.266 59 R C -1.315 174.988 176.300 0.005 0.000 1.051 59 R CA 0.150 56.255 56.100 0.008 0.000 0.895 59 R CB 2.298 32.601 30.300 0.005 0.000 1.246 59 R HN 0.515 nan 8.270 nan 0.000 0.459 60 T N 2.167 116.725 114.554 0.007 0.000 3.483 60 T HA 0.294 4.647 4.350 0.004 0.000 0.329 60 T C -1.299 173.405 174.700 0.006 0.000 1.014 60 T CA -0.514 61.589 62.100 0.005 0.000 1.056 60 T CB 1.714 70.592 68.868 0.016 0.000 1.090 60 T HN 0.522 nan 8.240 nan 0.000 0.460 61 T N 2.952 117.500 114.554 -0.011 0.000 2.932 61 T HA 0.769 5.122 4.350 0.004 0.000 0.289 61 T C -0.863 173.815 174.700 -0.037 0.000 1.039 61 T CA -1.050 61.043 62.100 -0.010 0.000 1.024 61 T CB 1.692 70.549 68.868 -0.018 0.000 1.090 61 T HN 0.773 nan 8.240 nan 0.000 0.496 62 E N 1.329 121.519 120.200 -0.016 0.000 2.343 62 E HA 0.527 4.879 4.350 0.004 0.000 0.288 62 E C -1.272 175.337 176.600 0.014 0.000 0.907 62 E CA -0.936 55.425 56.400 -0.066 0.000 0.792 62 E CB 1.133 30.836 29.700 0.005 0.000 1.275 62 E HN 0.715 nan 8.360 nan 0.000 0.402 63 I N 0.387 120.947 120.570 -0.016 0.000 2.569 63 I HA 0.579 4.752 4.170 0.004 0.000 0.296 63 I C -0.946 175.233 176.117 0.103 0.000 1.028 63 I CA -0.879 60.498 61.300 0.129 0.000 1.082 63 I CB 1.967 40.123 38.000 0.260 0.000 1.264 63 I HN 0.367 nan 8.210 nan 0.000 0.429 64 N N 5.775 124.563 118.700 0.146 0.000 2.362 64 N HA 0.715 5.458 4.740 0.004 0.000 0.298 64 N C -1.290 174.215 175.510 -0.008 0.000 1.048 64 N CA -0.323 52.764 53.050 0.063 0.000 0.858 64 N CB 2.461 41.019 38.487 0.119 0.000 1.218 64 N HN 0.699 nan 8.380 nan 0.000 0.488 65 F N -0.888 118.929 119.950 -0.221 0.000 2.877 65 F HA 0.555 5.084 4.527 0.004 0.000 0.319 65 F C -1.612 174.097 175.800 -0.153 0.000 1.174 65 F CA -1.150 56.611 58.000 -0.399 0.000 0.903 65 F CB 1.523 39.803 39.000 -1.200 0.000 1.357 65 F HN 0.166 nan 8.300 nan 0.000 0.472 66 K N 1.413 121.942 120.400 0.216 0.000 2.468 66 K HA 0.660 4.983 4.320 0.004 0.000 0.252 66 K C -1.660 175.083 176.600 0.238 0.000 0.932 66 K CA -0.926 55.470 56.287 0.181 0.000 0.794 66 K CB 2.548 35.104 32.500 0.094 0.000 1.241 66 K HN 0.729 nan 8.250 nan 0.000 0.428 67 V N 3.272 123.302 119.914 0.193 0.000 2.617 67 V HA 0.116 4.238 4.120 0.004 0.000 0.304 67 V C 1.431 177.544 176.094 0.033 0.000 1.040 67 V CA 1.883 64.187 62.300 0.006 0.000 1.149 67 V CB 0.524 32.233 31.823 -0.191 0.000 0.914 67 V HN 1.162 nan 8.190 nan 0.000 0.487 68 G N 3.585 112.376 108.800 -0.015 0.000 2.253 68 G HA2 -0.257 3.706 3.960 0.004 0.000 0.251 68 G HA3 -0.257 3.706 3.960 0.004 0.000 0.251 68 G C 0.228 175.153 174.900 0.041 0.000 0.998 68 G CA 0.366 45.476 45.100 0.016 0.000 0.621 68 G HN 0.814 nan 8.290 nan 0.000 0.524 69 E N 1.109 121.353 120.200 0.074 0.000 2.156 69 E HA 0.465 4.818 4.350 0.004 0.000 0.279 69 E C -0.022 176.671 176.600 0.155 0.000 0.965 69 E CA -0.627 55.832 56.400 0.099 0.000 0.789 69 E CB 0.613 30.377 29.700 0.107 0.000 1.098 69 E HN 0.398 nan 8.360 nan 0.000 0.397 70 E N 3.250 123.522 120.200 0.119 0.000 2.413 70 E HA 0.140 4.493 4.350 0.004 0.000 0.263 70 E C -0.691 176.050 176.600 0.235 0.000 1.015 70 E CA 0.368 56.839 56.400 0.119 0.000 0.916 70 E CB 0.452 30.169 29.700 0.029 0.000 0.947 70 E HN 0.321 nan 8.360 nan 0.000 0.440 71 F N -0.289 119.650 119.950 -0.018 0.000 2.631 71 F HA 0.387 4.916 4.527 0.004 0.000 0.308 71 F C -1.162 174.637 175.800 -0.001 0.000 1.097 71 F CA -1.305 56.706 58.000 0.018 0.000 0.952 71 F CB 0.980 40.023 39.000 0.072 0.000 1.307 71 F HN 0.296 nan 8.300 nan 0.000 0.450 72 E N 1.589 121.736 120.200 -0.089 0.000 2.179 72 E HA 0.566 4.919 4.350 0.004 0.000 0.275 72 E C -0.992 175.544 176.600 -0.107 0.000 0.945 72 E CA -0.629 55.645 56.400 -0.210 0.000 0.792 72 E CB 2.525 32.177 29.700 -0.080 0.000 1.125 72 E HN 0.908 nan 8.360 nan 0.000 0.397 73 E N 3.021 123.108 120.200 -0.188 0.000 3.489 73 E HA 0.330 4.683 4.350 0.004 0.000 0.155 73 E C -0.531 176.056 176.600 -0.021 0.000 0.892 73 E CA -0.923 55.467 56.400 -0.018 0.000 0.997 73 E CB 1.003 30.739 29.700 0.061 0.000 1.900 73 E HN 0.473 nan 8.360 nan 0.000 0.372 74 Q N 0.427 120.232 119.800 0.008 0.000 2.418 74 Q HA 0.298 4.641 4.340 0.004 0.000 0.282 74 Q C -1.292 174.721 176.000 0.021 0.000 1.044 74 Q CA -0.639 55.169 55.803 0.007 0.000 0.813 74 Q CB 2.463 31.214 28.738 0.021 0.000 1.428 74 Q HN 0.715 nan 8.270 nan 0.000 0.402 75 T N -2.100 112.462 114.554 0.014 0.000 2.816 75 T HA 0.218 4.570 4.350 0.004 0.000 0.282 75 T C 1.392 176.115 174.700 0.040 0.000 0.993 75 T CA -0.460 61.657 62.100 0.028 0.000 0.994 75 T CB 0.683 69.556 68.868 0.008 0.000 1.025 75 T HN 0.379 nan 8.240 nan 0.000 0.529 76 V N 1.637 121.582 119.914 0.053 0.000 2.380 76 V HA -0.168 3.954 4.120 0.004 0.000 0.251 76 V C 2.348 178.470 176.094 0.046 0.000 1.063 76 V CA 2.282 64.624 62.300 0.071 0.000 1.055 76 V CB -0.965 30.901 31.823 0.071 0.000 0.657 76 V HN 1.055 nan 8.190 nan 0.000 0.455 77 D N -0.696 119.711 120.400 0.013 0.000 2.328 77 D HA 0.184 4.827 4.640 0.004 0.000 0.221 77 D C 1.479 177.783 176.300 0.007 0.000 1.072 77 D CA 0.934 54.933 54.000 -0.002 0.000 0.850 77 D CB 0.692 41.477 40.800 -0.025 0.000 0.922 77 D HN 0.562 nan 8.370 nan 0.000 0.516 78 G N 1.146 109.955 108.800 0.015 0.000 2.159 78 G HA2 -0.256 3.707 3.960 0.004 0.000 0.227 78 G HA3 -0.256 3.707 3.960 0.004 0.000 0.227 78 G C 0.097 175.000 174.900 0.005 0.000 0.986 78 G CA -0.490 44.618 45.100 0.013 0.000 0.651 78 G HN 0.355 nan 8.290 nan 0.000 0.523 79 R N 1.688 122.186 120.500 -0.002 0.000 2.265 79 R HA 0.415 4.758 4.340 0.004 0.000 0.314 79 R C -2.216 174.074 176.300 -0.015 0.000 1.053 79 R CA -1.586 54.508 56.100 -0.010 0.000 0.931 79 R CB 1.107 31.398 30.300 -0.016 0.000 1.024 79 R HN 0.169 nan 8.270 nan 0.000 0.457 80 P HA -0.017 nan 4.420 nan 0.000 0.268 80 P C -0.325 176.947 177.300 -0.047 0.000 1.204 80 P CA -0.199 62.885 63.100 -0.026 0.000 0.768 80 P CB 0.637 32.326 31.700 -0.018 0.000 0.842 81 C N 0.967 120.223 119.300 -0.074 0.000 3.288 81 C HA 0.677 5.140 4.460 0.004 0.000 0.318 81 C C -0.832 174.056 174.990 -0.171 0.000 1.356 81 C CA -1.101 57.853 59.018 -0.106 0.000 1.359 81 C CB 1.152 28.829 27.740 -0.105 0.000 1.688 81 C HN 0.339 nan 8.230 nan 0.000 0.467 82 K N 1.560 121.849 120.400 -0.184 0.000 2.211 82 K HA 0.728 5.051 4.320 0.004 0.000 0.275 82 K C -0.348 176.046 176.600 -0.343 0.000 1.024 82 K CA 0.260 56.400 56.287 -0.245 0.000 0.887 82 K CB 1.219 33.625 32.500 -0.157 0.000 1.084 82 K HN 0.881 nan 8.250 nan 0.000 0.463 83 S N 2.835 118.176 115.700 -0.597 0.000 2.532 83 S HA 0.654 5.126 4.470 0.004 0.000 0.301 83 S C -1.524 172.785 174.600 -0.486 0.000 1.083 83 S CA -0.827 56.979 58.200 -0.656 0.000 1.025 83 S CB 1.373 63.988 63.200 -0.976 0.000 1.056 83 S HN 0.430 nan 8.310 nan 0.000 0.494 84 L N 2.728 123.775 121.223 -0.293 0.000 2.410 84 L HA 0.736 5.079 4.340 0.004 0.000 0.270 84 L C -1.386 175.336 176.870 -0.246 0.000 0.983 84 L CA -0.503 54.248 54.840 -0.147 0.000 0.822 84 L CB 1.712 43.691 42.059 -0.132 0.000 1.285 84 L HN 0.493 nan 8.230 nan 0.000 0.409 85 V N 4.506 124.280 119.914 -0.233 0.000 2.581 85 V HA 0.668 4.791 4.120 0.004 0.000 0.303 85 V C -0.335 175.562 176.094 -0.329 0.000 1.041 85 V CA -0.738 61.312 62.300 -0.416 0.000 0.907 85 V CB 1.899 33.368 31.823 -0.591 0.000 0.994 85 V HN 0.764 nan 8.190 nan 0.000 0.442 86 K N 2.292 122.473 120.400 -0.365 0.000 2.527 86 K HA 0.414 4.737 4.320 0.004 0.000 0.260 86 K C -1.717 174.742 176.600 -0.235 0.000 0.937 86 K CA -0.648 55.485 56.287 -0.257 0.000 0.826 86 K CB 2.413 34.840 32.500 -0.122 0.000 1.359 86 K HN 0.579 nan 8.250 nan 0.000 0.434 87 W N 1.968 123.267 121.300 -0.002 0.000 2.266 87 W HA 0.115 4.779 4.660 0.005 0.000 0.317 87 W C 1.277 177.803 176.519 0.012 0.000 1.310 87 W CA 0.117 57.475 57.345 0.023 0.000 1.207 87 W CB 0.729 30.226 29.460 0.062 0.000 1.199 87 W HN 0.767 nan 8.180 nan 0.000 0.544 88 E N 1.515 121.887 120.200 0.287 0.000 2.431 88 E HA 0.053 4.405 4.350 0.004 0.000 0.200 88 E C 0.513 177.215 176.600 0.169 0.000 0.995 88 E CA 0.349 56.848 56.400 0.165 0.000 0.915 88 E CB 0.609 30.370 29.700 0.103 0.000 0.930 88 E HN 0.297 nan 8.360 nan 0.000 0.496 89 S N -1.232 114.610 115.700 0.236 0.000 2.703 89 S HA 0.027 4.500 4.470 0.004 0.000 0.273 89 S C -0.051 174.616 174.600 0.112 0.000 1.178 89 S CA -0.184 58.104 58.200 0.148 0.000 0.838 89 S CB 0.784 64.059 63.200 0.126 0.000 1.178 89 S HN 0.257 nan 8.310 nan 0.000 0.494 90 E N 0.630 120.824 120.200 -0.010 0.000 2.358 90 E HA 0.098 4.450 4.350 0.004 0.000 0.195 90 E C 0.161 176.734 176.600 -0.046 0.000 1.010 90 E CA 0.532 56.833 56.400 -0.165 0.000 0.856 90 E CB -0.207 29.416 29.700 -0.128 0.000 0.795 90 E HN 0.383 nan 8.360 nan 0.000 0.504 91 N N 0.542 119.326 118.700 0.139 0.000 2.299 91 N HA 0.163 4.906 4.740 0.004 0.000 0.246 91 N C -1.213 174.562 175.510 0.443 0.000 1.254 91 N CA -0.006 53.192 53.050 0.247 0.000 0.879 91 N CB 1.315 39.831 38.487 0.047 0.000 1.214 91 N HN 0.059 nan 8.380 nan 0.000 0.510 92 K N 1.060 121.774 120.400 0.524 0.000 2.553 92 K HA 0.410 4.733 4.320 0.004 0.000 0.250 92 K C -1.311 175.526 176.600 0.394 0.000 0.953 92 K CA -0.319 56.218 56.287 0.417 0.000 0.800 92 K CB 1.528 34.171 32.500 0.238 0.000 1.243 92 K HN -0.094 nan 8.250 nan 0.000 0.435 93 M N 3.202 122.903 119.600 0.167 0.000 2.508 93 M HA 0.497 4.980 4.480 0.004 0.000 0.327 93 M C -0.763 175.433 176.300 -0.174 0.000 1.160 93 M CA -1.287 53.929 55.300 -0.140 0.000 0.980 93 M CB 2.061 34.372 32.600 -0.483 0.000 1.693 93 M HN 0.124 nan 8.290 nan 0.000 0.452 94 V N 1.228 120.968 119.914 -0.291 0.000 2.604 94 V HA 0.469 4.592 4.120 0.004 0.000 0.305 94 V C -1.145 174.594 176.094 -0.591 0.000 1.043 94 V CA -0.755 61.338 62.300 -0.346 0.000 0.888 94 V CB 2.058 33.763 31.823 -0.196 0.000 0.995 94 V HN 1.058 nan 8.190 nan 0.000 0.429 95 C N 5.949 124.742 119.300 -0.844 0.000 2.346 95 C HA 0.635 5.097 4.460 0.004 0.000 0.326 95 C C -0.120 174.465 174.990 -0.676 0.000 1.224 95 C CA -0.626 57.786 59.018 -1.011 0.000 1.408 95 C CB 0.219 26.722 27.740 -2.061 0.000 2.089 95 C HN 0.950 nan 8.230 nan 0.000 0.456 96 E N 5.385 125.319 120.200 -0.444 0.000 2.200 96 E HA 0.321 4.673 4.350 0.004 0.000 0.283 96 E C -0.938 175.487 176.600 -0.292 0.000 1.015 96 E CA -0.169 56.050 56.400 -0.301 0.000 0.819 96 E CB 1.113 30.686 29.700 -0.212 0.000 1.081 96 E HN 0.779 nan 8.360 nan 0.000 0.397 97 Q N 1.648 121.307 119.800 -0.235 0.000 2.274 97 Q HA 0.434 4.777 4.340 0.004 0.000 0.260 97 Q C -0.769 175.142 176.000 -0.148 0.000 0.974 97 Q CA -0.923 54.759 55.803 -0.203 0.000 0.876 97 Q CB 1.902 30.553 28.738 -0.145 0.000 1.297 97 Q HN 0.240 nan 8.270 nan 0.000 0.446 98 K N 2.672 122.984 120.400 -0.147 0.000 2.507 98 K HA 0.327 4.650 4.320 0.004 0.000 0.252 98 K C -1.458 175.085 176.600 -0.096 0.000 0.943 98 K CA -0.464 55.758 56.287 -0.109 0.000 0.808 98 K CB 0.914 33.352 32.500 -0.104 0.000 1.142 98 K HN 0.578 nan 8.250 nan 0.000 0.426 99 L N 6.228 127.407 121.223 -0.073 0.000 2.540 99 L HA -0.013 4.330 4.340 0.004 0.000 0.276 99 L C 1.451 178.288 176.870 -0.056 0.000 1.212 99 L CA 0.093 54.897 54.840 -0.060 0.000 0.893 99 L CB 0.220 42.252 42.059 -0.046 0.000 1.138 99 L HN 0.687 nan 8.230 nan 0.000 0.491 100 L N 2.693 123.885 121.223 -0.053 0.000 1.925 100 L HA -0.143 4.199 4.340 0.004 0.000 0.215 100 L C 0.639 177.489 176.870 -0.034 0.000 1.082 100 L CA 1.518 56.331 54.840 -0.045 0.000 0.764 100 L CB -0.243 41.792 42.059 -0.039 0.000 0.887 100 L HN 0.552 nan 8.230 nan 0.000 0.432 101 K N 0.177 120.560 120.400 -0.028 0.000 2.347 101 K HA 0.557 4.880 4.320 0.004 0.000 0.262 101 K C -0.379 176.207 176.600 -0.022 0.000 1.052 101 K CA 0.185 56.458 56.287 -0.023 0.000 0.946 101 K CB 1.200 33.690 32.500 -0.018 0.000 1.220 101 K HN 0.402 nan 8.250 nan 0.000 0.450 102 G N 1.884 110.670 108.800 -0.023 0.000 2.428 102 G HA2 -0.060 3.903 3.960 0.004 0.000 0.681 102 G HA3 -0.060 3.903 3.960 0.004 0.000 0.681 102 G C -1.264 173.621 174.900 -0.025 0.000 1.340 102 G CA -1.111 43.975 45.100 -0.022 0.000 0.915 102 G HN 0.368 nan 8.290 nan 0.000 0.645 103 E N -0.789 119.397 120.200 -0.023 0.000 2.561 103 E HA 0.846 5.198 4.350 0.004 0.000 0.254 103 E C 0.874 177.459 176.600 -0.025 0.000 1.213 103 E CA 0.445 56.830 56.400 -0.025 0.000 0.995 103 E CB 1.283 30.970 29.700 -0.022 0.000 1.233 103 E HN 1.941 nan 8.360 nan 0.000 0.556 104 G N -0.715 108.070 108.800 -0.026 0.000 2.356 104 G HA2 0.207 4.170 3.960 0.004 0.000 0.288 104 G HA3 0.207 4.170 3.960 0.004 0.000 0.288 104 G C -2.618 172.266 174.900 -0.027 0.000 1.302 104 G CA -1.155 43.929 45.100 -0.025 0.000 0.887 104 G HN 0.430 nan 8.290 nan 0.000 0.521 105 P HA 0.240 nan 4.420 nan 0.000 0.262 105 P C -0.331 176.952 177.300 -0.029 0.000 1.182 105 P CA 0.187 63.272 63.100 -0.026 0.000 0.761 105 P CB 0.533 32.218 31.700 -0.025 0.000 0.795 106 K N 3.099 123.481 120.400 -0.030 0.000 2.262 106 K HA 0.207 4.530 4.320 0.004 0.000 0.288 106 K C -0.105 176.476 176.600 -0.032 0.000 1.090 106 K CA -0.269 55.997 56.287 -0.036 0.000 0.918 106 K CB -0.041 32.437 32.500 -0.037 0.000 1.139 106 K HN 0.555 nan 8.250 nan 0.000 0.462 107 T N 0.227 114.761 114.554 -0.033 0.000 2.945 107 T HA 0.634 4.987 4.350 0.004 0.000 0.286 107 T C -0.227 174.451 174.700 -0.036 0.000 1.025 107 T CA -0.748 61.341 62.100 -0.017 0.000 1.039 107 T CB 1.615 70.485 68.868 0.003 0.000 1.068 107 T HN 0.562 nan 8.240 nan 0.000 0.497 108 S N 0.121 115.816 115.700 -0.008 0.000 2.615 108 S HA 0.705 5.178 4.470 0.004 0.000 0.268 108 S C -1.918 172.723 174.600 0.068 0.000 1.146 108 S CA -1.201 56.959 58.200 -0.066 0.000 0.818 108 S CB 1.167 64.300 63.200 -0.113 0.000 1.111 108 S HN 1.383 nan 8.310 nan 0.000 0.465 109 W N 0.600 121.857 121.300 -0.071 0.000 3.167 109 W HA 0.701 5.364 4.660 0.004 0.000 0.324 109 W C -1.360 175.111 176.519 -0.081 0.000 1.230 109 W CA -0.479 56.829 57.345 -0.062 0.000 1.184 109 W CB 0.838 30.262 29.460 -0.060 0.000 1.414 109 W HN 1.131 nan 8.180 nan 0.000 0.551 110 T N 0.326 115.116 114.554 0.392 0.000 2.916 110 T HA 0.788 5.140 4.350 0.004 0.000 0.292 110 T C -0.993 173.912 174.700 0.341 0.000 1.064 110 T CA -0.903 61.356 62.100 0.265 0.000 1.011 110 T CB 2.779 71.709 68.868 0.103 0.000 1.152 110 T HN 0.697 nan 8.240 nan 0.000 0.510 111 M N 1.941 121.689 119.600 0.246 0.000 2.322 111 M HA 0.505 4.988 4.480 0.004 0.000 0.286 111 M C -1.834 174.612 176.300 0.244 0.000 1.111 111 M CA -0.306 55.099 55.300 0.176 0.000 0.941 111 M CB 1.975 34.635 32.600 0.100 0.000 1.671 111 M HN 1.073 nan 8.290 nan 0.000 0.470 112 E N 4.064 124.421 120.200 0.261 0.000 2.454 112 E HA 0.651 5.003 4.350 0.004 0.000 0.279 112 E C -1.889 174.797 176.600 0.144 0.000 1.029 112 E CA -1.135 55.456 56.400 0.318 0.000 0.831 112 E CB 2.250 32.063 29.700 0.190 0.000 1.405 112 E HN 0.674 nan 8.360 nan 0.000 0.463 113 L N 1.929 123.157 121.223 0.008 0.000 2.343 113 L HA 0.405 4.748 4.340 0.004 0.000 0.278 113 L C -0.213 176.636 176.870 -0.035 0.000 0.996 113 L CA -0.723 54.040 54.840 -0.130 0.000 0.831 113 L CB 2.068 43.901 42.059 -0.377 0.000 1.232 113 L HN 0.805 nan 8.230 nan 0.000 0.413 114 T N -1.590 112.967 114.554 0.004 0.000 2.882 114 T HA 0.075 4.428 4.350 0.004 0.000 0.287 114 T C 1.038 175.750 174.700 0.020 0.000 1.014 114 T CA -0.494 61.620 62.100 0.023 0.000 1.049 114 T CB 1.167 70.058 68.868 0.038 0.000 1.001 114 T HN 0.682 nan 8.240 nan 0.000 0.525 115 N N 1.042 119.753 118.700 0.019 0.000 2.192 115 N HA -0.184 4.559 4.740 0.004 0.000 0.188 115 N C 0.115 175.641 175.510 0.026 0.000 1.013 115 N CA 1.554 54.614 53.050 0.016 0.000 0.863 115 N CB -0.219 38.276 38.487 0.014 0.000 0.990 115 N HN 0.838 nan 8.380 nan 0.000 0.430 116 D N -0.793 119.628 120.400 0.036 0.000 3.072 116 D HA 0.283 4.926 4.640 0.004 0.000 0.250 116 D C 0.688 177.031 176.300 0.071 0.000 1.304 116 D CA -0.084 53.943 54.000 0.044 0.000 0.861 116 D CB 0.071 40.894 40.800 0.039 0.000 1.062 116 D HN 0.197 nan 8.370 nan 0.000 0.481 117 G N 0.756 109.608 108.800 0.087 0.000 2.341 117 G HA2 -0.341 3.622 3.960 0.004 0.000 0.292 117 G HA3 -0.341 3.622 3.960 0.004 0.000 0.292 117 G C -0.220 174.831 174.900 0.253 0.000 1.021 117 G CA -0.103 45.092 45.100 0.158 0.000 0.905 117 G HN 0.512 nan 8.290 nan 0.000 0.508 118 E N -1.035 119.270 120.200 0.175 0.000 2.171 118 E HA 0.524 4.876 4.350 0.004 0.000 0.271 118 E C -0.411 176.235 176.600 0.076 0.000 0.916 118 E CA -1.052 55.458 56.400 0.183 0.000 0.774 118 E CB 1.900 31.671 29.700 0.118 0.000 1.128 118 E HN 0.155 nan 8.360 nan 0.000 0.403 119 L N 5.194 126.427 121.223 0.016 0.000 2.255 119 L HA 0.292 4.634 4.340 0.004 0.000 0.289 119 L C -1.162 175.716 176.870 0.013 0.000 1.046 119 L CA -0.358 54.356 54.840 -0.210 0.000 0.816 119 L CB 0.451 42.012 42.059 -0.830 0.000 1.197 119 L HN 0.429 nan 8.230 nan 0.000 0.427 120 I N 6.499 127.086 120.570 0.030 0.000 2.321 120 I HA 0.276 4.448 4.170 0.004 0.000 0.291 120 I C -0.515 175.648 176.117 0.077 0.000 0.998 120 I CA -0.549 60.794 61.300 0.071 0.000 1.227 120 I CB 1.227 39.266 38.000 0.065 0.000 1.368 120 I HN 0.405 nan 8.210 nan 0.000 0.466 121 L N 6.661 127.944 121.223 0.099 0.000 2.294 121 L HA 0.410 4.753 4.340 0.004 0.000 0.283 121 L C 0.190 177.113 176.870 0.088 0.000 1.015 121 L CA -0.115 54.771 54.840 0.077 0.000 0.831 121 L CB 1.708 43.806 42.059 0.067 0.000 1.217 121 L HN 0.715 nan 8.230 nan 0.000 0.420 122 T N 2.187 116.807 114.554 0.110 0.000 2.809 122 T HA 0.664 5.016 4.350 0.004 0.000 0.284 122 T C -0.235 174.553 174.700 0.147 0.000 0.992 122 T CA -0.707 61.459 62.100 0.111 0.000 0.957 122 T CB 1.220 70.144 68.868 0.093 0.000 0.942 122 T HN 0.418 nan 8.240 nan 0.000 0.439 123 M N 3.505 123.186 119.600 0.134 0.000 2.268 123 M HA 0.497 4.980 4.480 0.004 0.000 0.344 123 M C 0.122 176.488 176.300 0.110 0.000 1.106 123 M CA -0.652 54.741 55.300 0.154 0.000 1.010 123 M CB 2.031 34.719 32.600 0.146 0.000 1.649 123 M HN 0.889 nan 8.290 nan 0.000 0.443 124 T N 1.167 115.777 114.554 0.093 0.000 2.912 124 T HA 0.844 5.196 4.350 0.004 0.000 0.299 124 T C -1.539 173.178 174.700 0.029 0.000 1.052 124 T CA -0.679 61.452 62.100 0.051 0.000 0.996 124 T CB 1.694 70.585 68.868 0.038 0.000 1.070 124 T HN 0.790 nan 8.240 nan 0.000 0.465 125 A N 4.305 127.132 122.820 0.011 0.000 2.457 125 A HA 0.718 5.041 4.320 0.004 0.000 0.283 125 A C 0.232 177.810 177.584 -0.010 0.000 1.166 125 A CA -0.412 51.623 52.037 -0.003 0.000 0.740 125 A CB 0.255 19.248 19.000 -0.011 0.000 1.181 125 A HN 1.050 nan 8.150 nan 0.000 0.446 126 D N 1.130 121.523 120.400 -0.012 0.000 3.935 126 D HA -0.211 4.432 4.640 0.004 0.000 0.149 126 D C 0.346 176.641 176.300 -0.009 0.000 0.932 126 D CA 1.754 55.746 54.000 -0.013 0.000 1.083 126 D CB -0.550 40.241 40.800 -0.016 0.000 0.549 126 D HN 0.803 nan 8.370 nan 0.000 0.577 127 D N 0.908 121.303 120.400 -0.008 0.000 2.325 127 D HA 0.108 4.751 4.640 0.004 0.000 0.225 127 D C 0.307 176.605 176.300 -0.002 0.000 1.096 127 D CA 0.127 54.124 54.000 -0.005 0.000 0.844 127 D CB 0.316 41.113 40.800 -0.005 0.000 0.925 127 D HN 0.054 nan 8.370 nan 0.000 0.513 128 V N 1.456 121.368 119.914 -0.003 0.000 2.394 128 V HA 0.253 4.375 4.120 0.004 0.000 0.282 128 V C 0.081 176.182 176.094 0.011 0.000 1.031 128 V CA -0.793 61.506 62.300 -0.001 0.000 0.881 128 V CB 1.774 33.590 31.823 -0.013 0.000 0.982 128 V HN -0.004 nan 8.190 nan 0.000 0.451 129 V N 4.062 123.987 119.914 0.019 0.000 2.444 129 V HA 0.351 4.474 4.120 0.004 0.000 0.294 129 V C -0.056 176.066 176.094 0.047 0.000 1.022 129 V CA -0.578 61.743 62.300 0.035 0.000 0.850 129 V CB 1.583 33.426 31.823 0.034 0.000 0.992 129 V HN 1.000 nan 8.190 nan 0.000 0.426 130 C N 5.139 124.481 119.300 0.069 0.000 2.255 130 C HA 0.745 5.208 4.460 0.004 0.000 0.326 130 C C 0.593 175.639 174.990 0.094 0.000 1.258 130 C CA 0.161 59.238 59.018 0.098 0.000 1.676 130 C CB -0.357 27.478 27.740 0.158 0.000 2.314 130 C HN 0.962 nan 8.230 nan 0.000 0.509 131 T N 5.942 120.540 114.554 0.072 0.000 2.895 131 T HA 0.584 4.937 4.350 0.004 0.000 0.283 131 T C -0.474 174.246 174.700 0.033 0.000 1.014 131 T CA -0.445 61.689 62.100 0.056 0.000 1.037 131 T CB 1.009 69.903 68.868 0.043 0.000 1.006 131 T HN 0.742 nan 8.240 nan 0.000 0.468 132 R N 1.486 122.003 120.500 0.028 0.000 2.502 132 R HA 0.574 4.916 4.340 0.004 0.000 0.298 132 R C -1.457 174.820 176.300 -0.038 0.000 1.018 132 R CA -0.584 55.492 56.100 -0.040 0.000 0.899 132 R CB 1.863 32.166 30.300 0.004 0.000 1.181 132 R HN 0.383 nan 8.270 nan 0.000 0.444 133 V N 4.148 123.979 119.914 -0.138 0.000 2.472 133 V HA 0.486 4.608 4.120 0.004 0.000 0.290 133 V C -0.753 175.225 176.094 -0.194 0.000 1.037 133 V CA -0.636 61.627 62.300 -0.061 0.000 0.908 133 V CB 1.120 32.931 31.823 -0.019 0.000 0.985 133 V HN 0.588 nan 8.190 nan 0.000 0.454 134 Y N 2.190 122.535 120.300 0.076 0.000 2.602 134 Y HA 0.791 5.344 4.550 0.004 0.000 0.342 134 Y C -0.153 175.943 175.900 0.327 0.000 1.029 134 Y CA -0.953 57.263 58.100 0.193 0.000 1.080 134 Y CB 2.404 41.009 38.460 0.242 0.000 1.284 134 Y HN 0.345 nan 8.280 nan 0.000 0.485 135 V N 1.699 121.947 119.914 0.556 0.000 2.760 135 V HA 0.422 4.545 4.120 0.004 0.000 0.309 135 V C -0.450 175.776 176.094 0.220 0.000 1.077 135 V CA -1.446 61.100 62.300 0.411 0.000 0.910 135 V CB 1.910 33.845 31.823 0.186 0.000 1.008 135 V HN 0.648 nan 8.190 nan 0.000 0.424 136 R N 2.318 122.710 120.500 -0.180 0.000 2.502 136 R HA 0.087 4.430 4.340 0.004 0.000 0.292 136 R C 0.423 176.551 176.300 -0.287 0.000 0.998 136 R CA 0.298 55.987 56.100 -0.685 0.000 1.056 136 R CB 0.596 30.435 30.300 -0.768 0.000 0.939 136 R HN 0.824 nan 8.270 nan 0.000 0.411 137 E N 0.000 120.044 120.200 -0.260 0.000 2.725 137 E HA 0.000 4.353 4.350 0.004 0.000 0.291 137 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 137 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440