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 3d97_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI ETMTADDVVC TKVYVRE 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 0.000 177.372 177.300 0.120 0.000 1.155 1 P CA 0.000 63.112 63.100 0.019 0.000 0.800 1 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 2 N N 0.833 119.588 118.700 0.093 0.000 2.443 2 N HA 0.296 4.429 4.740 -1.011 0.000 0.269 2 N C -0.086 175.576 175.510 0.253 0.000 0.985 2 N CA -0.516 52.650 53.050 0.193 0.000 0.921 2 N CB 0.742 39.295 38.487 0.111 0.000 1.195 2 N HN -0.180 nan 8.380 nan 0.000 0.492 3 F N 0.484 120.614 119.950 0.300 0.000 2.780 3 F HA 0.192 4.111 4.527 -1.014 0.000 0.299 3 F C 1.279 177.381 175.800 0.504 0.000 1.146 3 F CA -0.025 58.225 58.000 0.417 0.000 1.428 3 F CB -0.053 39.228 39.000 0.468 0.000 1.115 3 F HN 0.242 nan 8.300 nan 0.000 0.583 4 S N 0.353 116.317 115.700 0.441 0.000 2.558 4 S HA 0.467 4.330 4.470 -1.011 0.000 0.288 4 S C 0.633 175.368 174.600 0.226 0.000 1.318 4 S CA 0.438 58.817 58.200 0.297 0.000 1.056 4 S CB 0.434 63.711 63.200 0.129 0.000 0.853 4 S HN 0.542 nan 8.310 nan 0.000 0.505 5 G N 2.195 111.061 108.800 0.110 0.000 2.337 5 G HA2 0.163 3.516 3.960 -1.011 0.000 0.298 5 G HA3 0.163 3.516 3.960 -1.011 0.000 0.298 5 G C -2.025 172.690 174.900 -0.307 0.000 1.335 5 G CA -1.031 43.895 45.100 -0.291 0.000 0.875 5 G HN 0.535 nan 8.290 nan 0.000 0.579 6 N N 0.471 118.924 118.700 -0.412 0.000 2.546 6 N HA 0.346 4.479 4.740 -1.011 0.000 0.238 6 N C -1.207 174.146 175.510 -0.262 0.000 0.984 6 N CA -0.111 52.817 53.050 -0.202 0.000 0.935 6 N CB 1.034 39.453 38.487 -0.113 0.000 1.122 6 N HN 0.427 nan 8.380 nan 0.000 0.510 7 W N 2.015 123.318 121.300 0.006 0.000 2.417 7 W HA 0.352 4.429 4.660 -0.972 0.000 0.317 7 W C 0.477 177.068 176.519 0.121 0.000 1.121 7 W CA -0.652 56.713 57.345 0.034 0.000 1.208 7 W CB 1.128 30.524 29.460 -0.106 0.000 1.253 7 W HN -0.080 nan 8.180 nan 0.000 0.533 8 K N 4.393 125.046 120.400 0.421 0.000 2.292 8 K HA 0.414 4.128 4.320 -1.011 0.000 0.257 8 K C -0.651 176.144 176.600 0.326 0.000 0.940 8 K CA -1.113 55.360 56.287 0.310 0.000 0.811 8 K CB 2.360 34.953 32.500 0.155 0.000 1.120 8 K HN 0.585 nan 8.250 nan 0.000 0.428 9 I N 4.593 125.281 120.570 0.197 0.000 2.598 9 I HA -0.025 3.538 4.170 -1.011 0.000 0.284 9 I C 1.126 177.184 176.117 -0.098 0.000 1.140 9 I CA 0.249 61.461 61.300 -0.147 0.000 1.420 9 I CB 0.403 38.220 38.000 -0.304 0.000 1.387 9 I HN 0.682 nan 8.210 nan 0.000 0.553 10 I N 4.426 124.910 120.570 -0.143 0.000 4.456 10 I HA 0.385 3.948 4.170 -1.011 0.000 0.329 10 I C 0.041 176.105 176.117 -0.089 0.000 1.313 10 I CA -0.219 61.041 61.300 -0.066 0.000 1.205 10 I CB 0.212 38.208 38.000 -0.007 0.000 1.179 10 I HN 0.358 nan 8.210 nan 0.000 0.419 11 R N 1.123 121.531 120.500 -0.154 0.000 2.668 11 R HA 0.630 4.364 4.340 -1.011 0.000 0.272 11 R C -1.373 174.831 176.300 -0.160 0.000 1.019 11 R CA -0.478 55.553 56.100 -0.115 0.000 0.894 11 R CB 2.033 32.285 30.300 -0.080 0.000 1.228 11 R HN 0.135 nan 8.270 nan 0.000 0.460 12 S N 0.851 116.491 115.700 -0.099 0.000 2.575 12 S HA 0.419 4.282 4.470 -1.011 0.000 0.278 12 S C -1.567 173.025 174.600 -0.013 0.000 1.139 12 S CA -0.527 57.620 58.200 -0.087 0.000 0.954 12 S CB 1.488 64.642 63.200 -0.077 0.000 1.054 12 S HN 0.522 nan 8.310 nan 0.000 0.483 13 E N 2.962 123.165 120.200 0.005 0.000 2.224 13 E HA 0.577 4.320 4.350 -1.011 0.000 0.265 13 E C -0.046 176.594 176.600 0.068 0.000 0.878 13 E CA -0.117 56.301 56.400 0.031 0.000 0.759 13 E CB 0.987 30.695 29.700 0.014 0.000 1.164 13 E HN 0.666 nan 8.360 nan 0.000 0.414 14 N N 2.849 121.597 118.700 0.080 0.000 2.925 14 N HA -0.232 3.901 4.740 -1.011 0.000 0.244 14 N C -0.095 175.507 175.510 0.152 0.000 1.000 14 N CA 0.910 54.011 53.050 0.086 0.000 0.895 14 N CB -1.448 37.077 38.487 0.064 0.000 1.119 14 N HN 0.480 nan 8.380 nan 0.000 0.569 15 F N 1.394 121.339 119.950 -0.009 0.000 2.128 15 F HA 0.114 4.053 4.527 -0.979 0.000 0.295 15 F C 2.260 178.057 175.800 -0.005 0.000 1.100 15 F CA 2.243 60.239 58.000 -0.007 0.000 1.260 15 F CB -0.479 38.514 39.000 -0.012 0.000 1.009 15 F HN 0.354 nan 8.300 nan 0.000 0.476 16 E N -0.122 120.009 120.200 -0.116 0.000 2.072 16 E HA -0.229 3.514 4.350 -1.011 0.000 0.191 16 E C 1.876 178.380 176.600 -0.159 0.000 0.985 16 E CA 1.517 57.772 56.400 -0.243 0.000 0.801 16 E CB -0.055 29.574 29.700 -0.118 0.000 0.750 16 E HN 0.422 nan 8.360 nan 0.000 0.452 17 E N 0.605 120.765 120.200 -0.067 0.000 2.110 17 E HA -0.179 3.564 4.350 -1.011 0.000 0.193 17 E C 1.897 178.473 176.600 -0.039 0.000 0.988 17 E CA 0.844 57.219 56.400 -0.041 0.000 0.804 17 E CB -0.251 29.445 29.700 -0.008 0.000 0.745 17 E HN 0.240 nan 8.360 nan 0.000 0.458 18 L N 0.374 121.583 121.223 -0.023 0.000 2.017 18 L HA -0.118 3.615 4.340 -1.011 0.000 0.208 18 L C 1.864 178.702 176.870 -0.053 0.000 1.073 18 L CA 1.639 56.477 54.840 -0.004 0.000 0.745 18 L CB -0.434 41.667 42.059 0.071 0.000 0.894 18 L HN 0.150 nan 8.230 nan 0.000 0.432 19 L N -0.444 120.692 121.223 -0.145 0.000 2.083 19 L HA -0.246 3.488 4.340 -1.011 0.000 0.209 19 L C 2.675 179.480 176.870 -0.108 0.000 1.083 19 L CA 1.720 56.462 54.840 -0.164 0.000 0.752 19 L CB -0.685 41.187 42.059 -0.313 0.000 0.899 19 L HN 0.363 nan 8.230 nan 0.000 0.433 20 K N 0.425 120.765 120.400 -0.101 0.000 2.026 20 K HA -0.181 3.532 4.320 -1.011 0.000 0.208 20 K C 1.992 178.565 176.600 -0.045 0.000 1.048 20 K CA 1.954 58.201 56.287 -0.068 0.000 0.929 20 K CB -0.075 32.389 32.500 -0.059 0.000 0.713 20 K HN 0.301 nan 8.250 nan 0.000 0.439 21 V N -0.635 119.258 119.914 -0.036 0.000 2.970 21 V HA -0.070 3.443 4.120 -1.011 0.000 0.260 21 V C 1.698 177.780 176.094 -0.020 0.000 1.100 21 V CA 1.187 63.474 62.300 -0.022 0.000 1.122 21 V CB -0.511 31.304 31.823 -0.014 0.000 0.721 21 V HN 0.212 nan 8.190 nan 0.000 0.483 22 L N 1.325 122.534 121.223 -0.024 0.000 2.610 22 L HA 0.365 4.098 4.340 -1.011 0.000 0.232 22 L C 1.996 178.851 176.870 -0.024 0.000 1.149 22 L CA 0.838 55.666 54.840 -0.020 0.000 0.872 22 L CB -0.726 41.322 42.059 -0.019 0.000 0.992 22 L HN 0.638 nan 8.230 nan 0.000 0.447 23 G N -0.084 108.698 108.800 -0.029 0.000 2.143 23 G HA2 -0.249 3.105 3.960 -1.011 0.000 0.249 23 G HA3 -0.249 3.105 3.960 -1.011 0.000 0.249 23 G C 0.274 175.154 174.900 -0.033 0.000 0.981 23 G CA 0.040 45.123 45.100 -0.028 0.000 0.665 23 G HN 0.099 nan 8.290 nan 0.000 0.528 24 V N 1.728 121.615 119.914 -0.045 0.000 2.655 24 V HA 0.314 3.827 4.120 -1.011 0.000 0.300 24 V C 1.081 177.145 176.094 -0.050 0.000 1.044 24 V CA 0.077 62.346 62.300 -0.051 0.000 1.095 24 V CB 0.581 32.358 31.823 -0.076 0.000 0.952 24 V HN 0.779 nan 8.190 nan 0.000 0.485 25 N N 4.073 122.749 118.700 -0.040 0.000 2.444 25 N HA 0.096 4.229 4.740 -1.011 0.000 0.255 25 N C 0.672 176.158 175.510 -0.041 0.000 1.255 25 N CA -0.070 52.959 53.050 -0.035 0.000 0.933 25 N CB 1.102 39.574 38.487 -0.025 0.000 1.143 25 N HN 0.240 nan 8.380 nan 0.000 0.453 26 V N 0.626 120.519 119.914 -0.036 0.000 2.490 26 V HA -0.223 3.291 4.120 -1.011 0.000 0.250 26 V C 1.833 177.906 176.094 -0.035 0.000 1.061 26 V CA 1.584 63.861 62.300 -0.038 0.000 1.064 26 V CB -0.698 31.107 31.823 -0.030 0.000 0.670 26 V HN 0.674 nan 8.190 nan 0.000 0.461 27 M N -0.572 119.012 119.600 -0.027 0.000 2.065 27 M HA -0.155 3.719 4.480 -1.011 0.000 0.259 27 M C 2.203 178.488 176.300 -0.025 0.000 1.069 27 M CA 1.992 57.279 55.300 -0.021 0.000 1.110 27 M CB -1.445 31.146 32.600 -0.015 0.000 1.328 27 M HN 0.294 nan 8.290 nan 0.000 0.405 28 L N -0.691 120.514 121.223 -0.031 0.000 2.083 28 L HA -0.201 3.533 4.340 -1.011 0.000 0.209 28 L C 2.762 179.596 176.870 -0.061 0.000 1.083 28 L CA 1.147 55.966 54.840 -0.035 0.000 0.752 28 L CB -0.675 41.363 42.059 -0.035 0.000 0.899 28 L HN 0.336 nan 8.230 nan 0.000 0.433 29 R N -0.088 120.364 120.500 -0.081 0.000 2.075 29 R HA -0.113 3.620 4.340 -1.011 0.000 0.232 29 R C 2.344 178.589 176.300 -0.093 0.000 1.126 29 R CA 0.870 56.894 56.100 -0.127 0.000 0.963 29 R CB -0.195 30.030 30.300 -0.126 0.000 0.858 29 R HN 0.193 nan 8.270 nan 0.000 0.435 30 K N 0.941 121.309 120.400 -0.054 0.000 2.097 30 K HA -0.072 3.641 4.320 -1.011 0.000 0.206 30 K C 2.068 178.661 176.600 -0.012 0.000 1.049 30 K CA 1.159 57.428 56.287 -0.030 0.000 0.933 30 K CB -0.349 32.139 32.500 -0.020 0.000 0.717 30 K HN 0.231 nan 8.250 nan 0.000 0.442 31 I N 0.965 121.529 120.570 -0.011 0.000 2.179 31 I HA -0.281 3.282 4.170 -1.011 0.000 0.242 31 I C 2.339 178.472 176.117 0.027 0.000 1.088 31 I CA 1.304 62.609 61.300 0.008 0.000 1.357 31 I CB -0.430 37.574 38.000 0.008 0.000 1.051 31 I HN 0.042 nan 8.210 nan 0.000 0.409 32 A N 0.465 123.293 122.820 0.012 0.000 1.978 32 A HA -0.168 3.545 4.320 -1.011 0.000 0.220 32 A C 2.150 179.835 177.584 0.167 0.000 1.170 32 A CA 2.136 54.220 52.037 0.078 0.000 0.636 32 A CB -0.870 18.101 19.000 -0.049 0.000 0.810 32 A HN 0.434 nan 8.150 nan 0.000 0.448 33 V N -4.077 115.885 119.914 0.082 0.000 3.621 33 V HA 0.621 4.134 4.120 -1.011 0.000 0.285 33 V C 1.017 177.160 176.094 0.081 0.000 1.346 33 V CA -0.173 62.202 62.300 0.125 0.000 1.104 33 V CB -1.338 30.529 31.823 0.072 0.000 0.913 33 V HN 0.561 nan 8.190 nan 0.000 0.432 34 A N 0.508 123.364 122.820 0.060 0.000 2.346 34 A HA 0.740 4.453 4.320 -1.011 0.000 0.252 34 A C 1.843 179.455 177.584 0.046 0.000 1.089 34 A CA 0.425 52.488 52.037 0.043 0.000 0.797 34 A CB 0.487 19.507 19.000 0.033 0.000 1.047 34 A HN 0.911 nan 8.150 nan 0.000 0.494 35 A N 1.039 123.880 122.820 0.034 0.000 1.917 35 A HA 0.060 3.773 4.320 -1.011 0.000 0.219 35 A C 2.291 179.895 177.584 0.033 0.000 1.182 35 A CA 2.522 54.577 52.037 0.031 0.000 0.633 35 A CB -1.125 17.888 19.000 0.023 0.000 0.819 35 A HN 1.804 nan 8.150 nan 0.000 0.448 36 A N -1.113 121.726 122.820 0.032 0.000 2.125 36 A HA 0.051 3.764 4.320 -1.011 0.000 0.219 36 A C 2.026 179.634 177.584 0.039 0.000 1.156 36 A CA 1.689 53.745 52.037 0.032 0.000 0.671 36 A CB -0.408 18.608 19.000 0.028 0.000 0.794 36 A HN 0.410 nan 8.150 nan 0.000 0.459 37 S N -0.896 114.835 115.700 0.050 0.000 2.557 37 S HA 0.124 3.987 4.470 -1.011 0.000 0.223 37 S C 0.632 175.270 174.600 0.064 0.000 0.969 37 S CA -0.392 57.846 58.200 0.063 0.000 0.927 37 S CB -0.102 63.149 63.200 0.085 0.000 0.806 37 S HN 0.639 nan 8.310 nan 0.000 0.489 38 K N 3.759 124.190 120.400 0.052 0.000 2.447 38 K HA 0.061 3.775 4.320 -1.011 0.000 0.281 38 K C -2.747 173.884 176.600 0.052 0.000 1.031 38 K CA -1.081 55.231 56.287 0.042 0.000 1.019 38 K CB 0.399 32.919 32.500 0.034 0.000 0.918 38 K HN 0.020 nan 8.250 nan 0.000 0.476 39 P HA 0.180 nan 4.420 nan 0.000 0.290 39 P C -1.536 175.852 177.300 0.147 0.000 1.276 39 P CA -0.595 62.557 63.100 0.088 0.000 0.808 39 P CB 1.684 33.437 31.700 0.088 0.000 0.966 40 A N 3.507 126.390 122.820 0.105 0.000 2.276 40 A HA 0.557 4.270 4.320 -1.011 0.000 0.316 40 A C -0.449 177.180 177.584 0.076 0.000 1.229 40 A CA -0.612 51.496 52.037 0.119 0.000 0.851 40 A CB 0.634 19.683 19.000 0.082 0.000 1.165 40 A HN 0.359 nan 8.150 nan 0.000 0.513 41 V N 2.920 122.879 119.914 0.076 0.000 2.409 41 V HA 0.356 3.869 4.120 -1.011 0.000 0.291 41 V C 0.038 176.201 176.094 0.114 0.000 1.020 41 V CA -0.508 61.789 62.300 -0.005 0.000 0.848 41 V CB 1.453 33.133 31.823 -0.237 0.000 0.990 41 V HN 0.983 nan 8.190 nan 0.000 0.430 42 E N 5.380 125.622 120.200 0.071 0.000 2.134 42 E HA 0.600 4.343 4.350 -1.011 0.000 0.278 42 E C -1.324 175.356 176.600 0.134 0.000 0.959 42 E CA -0.490 55.982 56.400 0.120 0.000 0.783 42 E CB 1.217 30.982 29.700 0.108 0.000 1.095 42 E HN 0.647 nan 8.360 nan 0.000 0.399 43 I N 4.331 125.054 120.570 0.255 0.000 2.509 43 I HA 0.320 3.884 4.170 -1.011 0.000 0.293 43 I C -0.384 175.887 176.117 0.256 0.000 1.020 43 I CA -0.886 60.572 61.300 0.263 0.000 1.088 43 I CB 1.963 40.198 38.000 0.393 0.000 1.267 43 I HN 0.403 nan 8.210 nan 0.000 0.430 44 K N 6.556 127.097 120.400 0.236 0.000 2.450 44 K HA 0.367 4.080 4.320 -1.011 0.000 0.257 44 K C -1.024 175.554 176.600 -0.037 0.000 0.953 44 K CA -0.551 55.808 56.287 0.120 0.000 0.844 44 K CB 1.514 34.077 32.500 0.105 0.000 1.103 44 K HN 0.609 nan 8.250 nan 0.000 0.429 45 Q N 3.853 123.573 119.800 -0.133 0.000 2.307 45 Q HA 0.196 3.929 4.340 -1.011 0.000 0.262 45 Q C -1.216 174.607 176.000 -0.295 0.000 0.961 45 Q CA -0.469 55.035 55.803 -0.499 0.000 0.882 45 Q CB 1.397 29.870 28.738 -0.441 0.000 1.264 45 Q HN 0.594 nan 8.270 nan 0.000 0.446 46 E N 3.674 123.681 120.200 -0.322 0.000 2.489 46 E HA 0.308 4.051 4.350 -1.011 0.000 0.232 46 E C 0.253 176.766 176.600 -0.145 0.000 0.990 46 E CA -0.051 56.246 56.400 -0.171 0.000 0.768 46 E CB 1.166 30.792 29.700 -0.124 0.000 1.270 46 E HN 1.037 nan 8.360 nan 0.000 0.423 47 G N 3.745 112.490 108.800 -0.092 0.000 2.602 47 G HA2 -0.389 2.964 3.960 -1.011 0.000 0.310 47 G HA3 -0.389 2.964 3.960 -1.011 0.000 0.310 47 G C 0.583 175.528 174.900 0.075 0.000 1.183 47 G CA 0.496 45.599 45.100 0.004 0.000 0.979 47 G HN 0.550 nan 8.290 nan 0.000 0.545 48 D N 1.479 121.976 120.400 0.161 0.000 2.340 48 D HA 0.230 4.263 4.640 -1.011 0.000 0.220 48 D C 1.121 177.523 176.300 0.169 0.000 1.039 48 D CA 1.060 55.259 54.000 0.331 0.000 0.866 48 D CB 0.006 41.005 40.800 0.333 0.000 0.913 48 D HN 0.332 nan 8.370 nan 0.000 0.523 49 T N 0.617 115.129 114.554 -0.070 0.000 2.806 49 T HA 0.374 4.118 4.350 -1.011 0.000 0.290 49 T C -0.238 174.195 174.700 -0.444 0.000 0.966 49 T CA -0.245 61.766 62.100 -0.148 0.000 1.060 49 T CB 0.699 69.501 68.868 -0.110 0.000 0.927 49 T HN -0.208 nan 8.240 nan 0.000 0.485 50 F N 2.220 121.859 119.950 -0.519 0.000 2.532 50 F HA 0.502 4.442 4.527 -0.979 0.000 0.321 50 F C -0.455 175.074 175.800 -0.452 0.000 1.089 50 F CA -1.282 56.346 58.000 -0.619 0.000 0.926 50 F CB 1.545 39.809 39.000 -1.226 0.000 1.168 50 F HN 0.531 nan 8.300 nan 0.000 0.459 51 Y N 4.455 124.642 120.300 -0.188 0.000 2.350 51 Y HA 0.773 4.729 4.550 -0.990 0.000 0.338 51 Y C -1.472 174.402 175.900 -0.042 0.000 0.961 51 Y CA -1.158 56.870 58.100 -0.121 0.000 1.100 51 Y CB 0.975 39.383 38.460 -0.085 0.000 1.179 51 Y HN 0.470 nan 8.280 nan 0.000 0.454 52 I N 7.165 127.395 120.570 -0.568 0.000 2.478 52 I HA 0.376 3.940 4.170 -1.011 0.000 0.287 52 I C -1.060 174.683 176.117 -0.624 0.000 1.042 52 I CA -0.999 60.028 61.300 -0.454 0.000 1.067 52 I CB 2.035 39.914 38.000 -0.202 0.000 1.233 52 I HN 0.542 nan 8.210 nan 0.000 0.431 53 K N 4.881 124.963 120.400 -0.530 0.000 2.274 53 K HA 0.562 4.275 4.320 -1.011 0.000 0.262 53 K C -1.052 175.459 176.600 -0.148 0.000 0.961 53 K CA -0.263 55.828 56.287 -0.327 0.000 0.833 53 K CB 1.714 34.081 32.500 -0.222 0.000 1.102 53 K HN 0.551 nan 8.250 nan 0.000 0.436 54 T N 2.207 116.694 114.554 -0.111 0.000 2.771 54 T HA 0.332 4.075 4.350 -1.011 0.000 0.281 54 T C -0.956 173.729 174.700 -0.025 0.000 0.982 54 T CA -0.483 61.577 62.100 -0.066 0.000 0.978 54 T CB 1.365 70.184 68.868 -0.081 0.000 0.930 54 T HN 0.470 nan 8.240 nan 0.000 0.447 55 S N 2.065 117.768 115.700 0.004 0.000 2.521 55 S HA 0.790 4.653 4.470 -1.011 0.000 0.295 55 S C 0.321 174.939 174.600 0.029 0.000 1.098 55 S CA -0.949 57.261 58.200 0.018 0.000 0.999 55 S CB 1.882 65.097 63.200 0.026 0.000 1.034 55 S HN 0.902 nan 8.310 nan 0.000 0.483 56 T N -2.034 112.538 114.554 0.029 0.000 2.762 56 T HA 0.443 4.186 4.350 -1.011 0.000 0.272 56 T C 1.540 176.259 174.700 0.031 0.000 0.982 56 T CA 0.041 62.162 62.100 0.035 0.000 1.013 56 T CB 0.320 69.211 68.868 0.038 0.000 1.309 56 T HN 0.534 nan 8.240 nan 0.000 0.572 57 T N -1.041 113.531 114.554 0.031 0.000 2.929 57 T HA -0.094 3.650 4.350 -1.011 0.000 0.271 57 T C 1.760 176.475 174.700 0.024 0.000 1.085 57 T CA 1.691 63.807 62.100 0.026 0.000 1.125 57 T CB -0.860 68.023 68.868 0.025 0.000 0.874 57 T HN 0.998 nan 8.240 nan 0.000 0.494 58 V N -3.600 116.329 119.914 0.025 0.000 3.612 58 V HA 0.717 4.230 4.120 -1.011 0.000 0.268 58 V C 0.846 176.953 176.094 0.023 0.000 1.365 58 V CA -0.071 62.243 62.300 0.023 0.000 1.044 58 V CB -0.857 30.979 31.823 0.023 0.000 0.820 58 V HN 0.787 nan 8.190 nan 0.000 0.444 59 R N -0.395 120.119 120.500 0.024 0.000 2.808 59 R HA 0.874 4.607 4.340 -1.011 0.000 0.272 59 R C -0.504 175.809 176.300 0.020 0.000 0.995 59 R CA 0.193 56.306 56.100 0.022 0.000 0.917 59 R CB 1.158 31.473 30.300 0.024 0.000 1.217 59 R HN 0.400 nan 8.270 nan 0.000 0.471 60 T N 1.300 115.864 114.554 0.018 0.000 2.993 60 T HA 0.684 4.427 4.350 -1.011 0.000 0.312 60 T C -0.789 173.916 174.700 0.008 0.000 1.115 60 T CA -0.126 61.982 62.100 0.013 0.000 1.027 60 T CB 1.740 70.621 68.868 0.022 0.000 1.116 60 T HN 1.130 nan 8.240 nan 0.000 0.464 61 T N 0.134 114.683 114.554 -0.009 0.000 2.916 61 T HA 0.733 4.477 4.350 -1.011 0.000 0.305 61 T C -1.201 173.468 174.700 -0.052 0.000 1.119 61 T CA -0.988 61.103 62.100 -0.014 0.000 1.008 61 T CB 2.335 71.196 68.868 -0.012 0.000 1.129 61 T HN 0.503 nan 8.240 nan 0.000 0.480 62 E N 1.274 121.449 120.200 -0.041 0.000 2.199 62 E HA 0.614 4.357 4.350 -1.011 0.000 0.269 62 E C -0.789 175.773 176.600 -0.063 0.000 0.899 62 E CA -1.035 55.300 56.400 -0.109 0.000 0.772 62 E CB 1.692 31.392 29.700 -0.001 0.000 1.155 62 E HN 0.469 nan 8.360 nan 0.000 0.408 63 I N 2.433 122.929 120.570 -0.123 0.000 2.545 63 I HA 0.353 3.917 4.170 -1.011 0.000 0.292 63 I C -0.665 175.421 176.117 -0.052 0.000 1.040 63 I CA -0.831 60.461 61.300 -0.012 0.000 1.068 63 I CB 1.817 39.853 38.000 0.060 0.000 1.251 63 I HN 0.452 nan 8.210 nan 0.000 0.424 64 N N 6.248 124.944 118.700 -0.006 0.000 2.314 64 N HA 0.660 4.793 4.740 -1.011 0.000 0.294 64 N C -1.165 174.265 175.510 -0.132 0.000 1.029 64 N CA -0.241 52.777 53.050 -0.054 0.000 0.845 64 N CB 2.883 41.396 38.487 0.044 0.000 1.321 64 N HN 0.469 nan 8.380 nan 0.000 0.481 65 F N -0.936 118.834 119.950 -0.299 0.000 2.645 65 F HA 0.597 4.513 4.527 -1.018 0.000 0.310 65 F C -0.832 174.895 175.800 -0.121 0.000 1.102 65 F CA -1.157 56.574 58.000 -0.449 0.000 0.952 65 F CB 1.610 39.846 39.000 -1.273 0.000 1.326 65 F HN 0.123 nan 8.300 nan 0.000 0.456 66 K N 2.101 122.615 120.400 0.190 0.000 2.270 66 K HA 0.673 4.387 4.320 -1.011 0.000 0.255 66 K C -1.269 175.506 176.600 0.291 0.000 0.936 66 K CA -0.928 55.475 56.287 0.194 0.000 0.809 66 K CB 2.093 34.664 32.500 0.119 0.000 1.131 66 K HN 0.742 nan 8.250 nan 0.000 0.427 67 V N 3.474 123.540 119.914 0.254 0.000 2.644 67 V HA 0.075 3.588 4.120 -1.011 0.000 0.305 67 V C 1.408 177.552 176.094 0.083 0.000 1.053 67 V CA 1.696 64.039 62.300 0.072 0.000 1.186 67 V CB 0.340 32.081 31.823 -0.136 0.000 0.895 67 V HN 1.169 nan 8.190 nan 0.000 0.490 68 G N 3.655 112.472 108.800 0.028 0.000 2.175 68 G HA2 -0.197 3.156 3.960 -1.011 0.000 0.244 68 G HA3 -0.197 3.156 3.960 -1.011 0.000 0.244 68 G C -0.045 174.896 174.900 0.068 0.000 0.982 68 G CA 0.195 45.321 45.100 0.044 0.000 0.641 68 G HN 0.717 nan 8.290 nan 0.000 0.527 69 E N 0.701 120.972 120.200 0.118 0.000 2.210 69 E HA 0.451 4.194 4.350 -1.011 0.000 0.266 69 E C -0.417 176.306 176.600 0.205 0.000 0.883 69 E CA -0.709 55.774 56.400 0.138 0.000 0.761 69 E CB 1.665 31.453 29.700 0.148 0.000 1.156 69 E HN 0.465 nan 8.360 nan 0.000 0.412 70 E N 2.288 122.565 120.200 0.129 0.000 2.373 70 E HA 0.246 3.989 4.350 -1.011 0.000 0.267 70 E C -0.646 176.082 176.600 0.212 0.000 1.032 70 E CA 0.133 56.584 56.400 0.084 0.000 0.889 70 E CB 0.475 30.170 29.700 -0.008 0.000 0.984 70 E HN 0.291 nan 8.360 nan 0.000 0.425 71 F N -1.172 118.777 119.950 -0.002 0.000 2.692 71 F HA 0.537 4.433 4.527 -1.051 0.000 0.320 71 F C -0.685 175.122 175.800 0.012 0.000 1.123 71 F CA -1.261 56.757 58.000 0.031 0.000 0.961 71 F CB 1.034 40.086 39.000 0.086 0.000 1.383 71 F HN 0.176 nan 8.300 nan 0.000 0.483 72 E N 0.623 120.880 120.200 0.096 0.000 2.191 72 E HA 0.494 4.237 4.350 -1.011 0.000 0.274 72 E C -0.977 175.674 176.600 0.084 0.000 0.948 72 E CA -0.700 55.681 56.400 -0.031 0.000 0.802 72 E CB 2.448 32.166 29.700 0.031 0.000 1.137 72 E HN 0.783 nan 8.360 nan 0.000 0.397 73 E N 1.675 121.861 120.200 -0.022 0.000 2.296 73 E HA 0.371 4.114 4.350 -1.011 0.000 0.224 73 E C -0.829 175.784 176.600 0.021 0.000 0.949 73 E CA -0.923 55.521 56.400 0.073 0.000 0.879 73 E CB 1.107 30.906 29.700 0.165 0.000 1.922 73 E HN 0.222 nan 8.360 nan 0.000 0.437 74 Q N 0.640 120.461 119.800 0.035 0.000 2.377 74 Q HA 0.378 4.111 4.340 -1.011 0.000 0.271 74 Q C -0.789 175.229 176.000 0.031 0.000 1.077 74 Q CA -0.859 54.958 55.803 0.022 0.000 0.820 74 Q CB 2.332 31.085 28.738 0.025 0.000 1.347 74 Q HN 0.681 nan 8.270 nan 0.000 0.444 75 T N -2.318 112.251 114.554 0.026 0.000 2.766 75 T HA 0.045 3.788 4.350 -1.011 0.000 0.295 75 T C 1.191 175.923 174.700 0.054 0.000 1.024 75 T CA -0.501 61.625 62.100 0.043 0.000 1.018 75 T CB 0.706 69.590 68.868 0.027 0.000 1.002 75 T HN 0.410 nan 8.240 nan 0.000 0.532 76 V N 1.191 121.150 119.914 0.075 0.000 2.380 76 V HA -0.148 3.365 4.120 -1.011 0.000 0.251 76 V C 1.809 177.960 176.094 0.095 0.000 1.063 76 V CA 2.607 64.970 62.300 0.105 0.000 1.055 76 V CB -0.991 30.921 31.823 0.149 0.000 0.657 76 V HN 1.054 nan 8.190 nan 0.000 0.455 77 D N -1.454 118.980 120.400 0.057 0.000 2.395 77 D HA 0.229 4.262 4.640 -1.011 0.000 0.226 77 D C 1.297 177.612 176.300 0.024 0.000 1.146 77 D CA 0.696 54.715 54.000 0.031 0.000 0.830 77 D CB 0.042 40.849 40.800 0.012 0.000 0.958 77 D HN 0.675 nan 8.370 nan 0.000 0.501 78 G N 1.061 109.880 108.800 0.031 0.000 2.157 78 G HA2 -0.306 3.047 3.960 -1.011 0.000 0.248 78 G HA3 -0.306 3.047 3.960 -1.011 0.000 0.248 78 G C 0.129 175.038 174.900 0.015 0.000 0.979 78 G CA -0.333 44.781 45.100 0.023 0.000 0.650 78 G HN 0.437 nan 8.290 nan 0.000 0.529 79 R N 0.946 121.452 120.500 0.011 0.000 2.308 79 R HA 0.436 4.169 4.340 -1.011 0.000 0.305 79 R C -2.471 173.828 176.300 -0.002 0.000 1.053 79 R CA -1.853 54.248 56.100 0.003 0.000 0.957 79 R CB 0.767 31.066 30.300 -0.002 0.000 1.022 79 R HN 0.074 nan 8.270 nan 0.000 0.461 80 P HA -0.082 nan 4.420 nan 0.000 0.262 80 P C -0.482 176.800 177.300 -0.030 0.000 1.182 80 P CA -0.169 62.924 63.100 -0.011 0.000 0.761 80 P CB 0.371 32.067 31.700 -0.007 0.000 0.795 81 C N 1.359 120.629 119.300 -0.051 0.000 3.171 81 C HA 0.666 4.520 4.460 -1.011 0.000 0.308 81 C C -0.485 174.419 174.990 -0.143 0.000 1.334 81 C CA -1.315 57.651 59.018 -0.086 0.000 1.473 81 C CB 1.385 29.071 27.740 -0.089 0.000 1.866 81 C HN 0.495 nan 8.230 nan 0.000 0.465 82 K N 1.591 121.891 120.400 -0.167 0.000 2.201 82 K HA 0.654 4.367 4.320 -1.011 0.000 0.278 82 K C -0.303 176.084 176.600 -0.354 0.000 1.027 82 K CA 0.204 56.348 56.287 -0.239 0.000 0.909 82 K CB 0.893 33.297 32.500 -0.161 0.000 1.062 82 K HN 0.874 nan 8.250 nan 0.000 0.465 83 S N 2.997 118.320 115.700 -0.629 0.000 2.600 83 S HA 0.631 4.495 4.470 -1.011 0.000 0.300 83 S C -1.702 172.509 174.600 -0.650 0.000 1.087 83 S CA -0.825 56.926 58.200 -0.749 0.000 0.965 83 S CB 1.407 63.904 63.200 -1.171 0.000 1.089 83 S HN 0.532 nan 8.310 nan 0.000 0.496 84 L N 2.309 123.273 121.223 -0.432 0.000 2.505 84 L HA 0.676 4.409 4.340 -1.011 0.000 0.266 84 L C -1.532 175.151 176.870 -0.313 0.000 0.954 84 L CA -0.398 54.298 54.840 -0.240 0.000 0.852 84 L CB 1.567 43.513 42.059 -0.189 0.000 1.282 84 L HN 0.470 nan 8.230 nan 0.000 0.403 85 V N 3.670 123.427 119.914 -0.262 0.000 2.630 85 V HA 0.937 4.450 4.120 -1.011 0.000 0.305 85 V C 0.272 176.166 176.094 -0.333 0.000 1.046 85 V CA -0.178 61.852 62.300 -0.451 0.000 0.934 85 V CB 1.269 32.749 31.823 -0.572 0.000 1.003 85 V HN 0.927 nan 8.190 nan 0.000 0.451 86 K N 2.305 122.486 120.400 -0.366 0.000 2.435 86 K HA 0.623 4.336 4.320 -1.011 0.000 0.251 86 K C -1.216 175.222 176.600 -0.270 0.000 0.954 86 K CA -0.748 55.395 56.287 -0.239 0.000 0.820 86 K CB 1.263 33.691 32.500 -0.120 0.000 1.292 86 K HN 0.694 nan 8.250 nan 0.000 0.436 87 W N 1.869 123.163 121.300 -0.009 0.000 2.345 87 W HA 0.272 4.336 4.660 -0.993 0.000 0.308 87 W C 1.486 178.009 176.519 0.006 0.000 1.273 87 W CA 0.019 57.374 57.345 0.016 0.000 1.243 87 W CB 1.435 30.930 29.460 0.058 0.000 1.260 87 W HN 1.053 nan 8.180 nan 0.000 0.509 88 E N 2.003 122.359 120.200 0.259 0.000 2.122 88 E HA -0.067 3.676 4.350 -1.011 0.000 0.190 88 E C 0.754 177.460 176.600 0.177 0.000 0.977 88 E CA 1.151 57.648 56.400 0.163 0.000 0.820 88 E CB 0.361 30.123 29.700 0.104 0.000 0.770 88 E HN 0.376 nan 8.360 nan 0.000 0.462 89 S N -1.728 114.116 115.700 0.241 0.000 2.727 89 S HA 0.143 4.006 4.470 -1.011 0.000 0.278 89 S C 0.499 175.183 174.600 0.140 0.000 1.186 89 S CA -0.643 57.648 58.200 0.152 0.000 0.836 89 S CB 0.999 64.269 63.200 0.117 0.000 1.186 89 S HN 0.129 nan 8.310 nan 0.000 0.499 90 E N 0.732 120.935 120.200 0.005 0.000 2.268 90 E HA -0.132 3.612 4.350 -1.011 0.000 0.195 90 E C 0.948 177.531 176.600 -0.029 0.000 0.995 90 E CA 1.430 57.742 56.400 -0.146 0.000 0.836 90 E CB -0.158 29.470 29.700 -0.120 0.000 0.763 90 E HN 0.635 nan 8.360 nan 0.000 0.491 91 N N 0.245 119.033 118.700 0.148 0.000 2.204 91 N HA 0.001 4.134 4.740 -1.011 0.000 0.219 91 N C -0.524 175.275 175.510 0.482 0.000 1.151 91 N CA -0.086 53.111 53.050 0.245 0.000 0.867 91 N CB 0.622 39.160 38.487 0.086 0.000 1.043 91 N HN -0.093 nan 8.380 nan 0.000 0.516 92 K N 1.326 122.061 120.400 0.557 0.000 2.535 92 K HA 0.317 4.031 4.320 -1.011 0.000 0.250 92 K C -0.872 175.980 176.600 0.419 0.000 0.948 92 K CA -0.627 55.948 56.287 0.479 0.000 0.796 92 K CB 1.822 34.483 32.500 0.269 0.000 1.216 92 K HN 0.149 nan 8.250 nan 0.000 0.432 93 M N 1.706 121.392 119.600 0.144 0.000 2.644 93 M HA 0.647 4.521 4.480 -1.011 0.000 0.316 93 M C -1.282 174.892 176.300 -0.210 0.000 1.200 93 M CA -0.913 54.270 55.300 -0.195 0.000 0.944 93 M CB 1.950 34.186 32.600 -0.607 0.000 1.691 93 M HN 0.188 nan 8.290 nan 0.000 0.471 94 V N 1.290 120.991 119.914 -0.354 0.000 2.709 94 V HA 0.497 4.010 4.120 -1.011 0.000 0.308 94 V C -1.188 174.505 176.094 -0.669 0.000 1.062 94 V CA -0.691 61.365 62.300 -0.408 0.000 0.901 94 V CB 1.835 33.524 31.823 -0.224 0.000 1.003 94 V HN 1.093 nan 8.190 nan 0.000 0.425 95 C N 4.996 123.714 119.300 -0.969 0.000 2.369 95 C HA 0.746 4.599 4.460 -1.011 0.000 0.322 95 C C -0.049 174.504 174.990 -0.728 0.000 1.258 95 C CA -0.450 57.896 59.018 -1.120 0.000 1.487 95 C CB 0.540 26.906 27.740 -2.290 0.000 2.165 95 C HN 1.065 nan 8.230 nan 0.000 0.483 96 E N 5.014 124.915 120.200 -0.498 0.000 2.191 96 E HA 0.572 4.316 4.350 -1.011 0.000 0.278 96 E C -1.094 175.315 176.600 -0.318 0.000 0.972 96 E CA -0.484 55.715 56.400 -0.334 0.000 0.804 96 E CB 1.172 30.729 29.700 -0.237 0.000 1.110 96 E HN 0.748 nan 8.360 nan 0.000 0.394 97 Q N 1.835 121.494 119.800 -0.235 0.000 2.342 97 Q HA 0.365 4.099 4.340 -1.011 0.000 0.267 97 Q C -1.063 174.850 176.000 -0.144 0.000 1.038 97 Q CA -0.965 54.719 55.803 -0.197 0.000 0.832 97 Q CB 2.665 31.325 28.738 -0.131 0.000 1.323 97 Q HN 0.476 nan 8.270 nan 0.000 0.448 98 K N 2.799 123.115 120.400 -0.140 0.000 2.426 98 K HA 0.385 4.098 4.320 -1.011 0.000 0.254 98 K C -1.134 175.415 176.600 -0.086 0.000 0.936 98 K CA -0.545 55.680 56.287 -0.103 0.000 0.801 98 K CB 1.058 33.497 32.500 -0.101 0.000 1.139 98 K HN 0.577 nan 8.250 nan 0.000 0.424 99 L N 5.482 126.667 121.223 -0.062 0.000 2.485 99 L HA 0.017 3.750 4.340 -1.011 0.000 0.275 99 L C 1.556 178.397 176.870 -0.047 0.000 1.207 99 L CA -0.122 54.688 54.840 -0.049 0.000 0.855 99 L CB 0.434 42.472 42.059 -0.035 0.000 1.114 99 L HN 0.744 nan 8.230 nan 0.000 0.485 100 L N 1.793 122.991 121.223 -0.042 0.000 2.093 100 L HA -0.058 3.675 4.340 -1.011 0.000 0.208 100 L C 0.599 177.454 176.870 -0.025 0.000 1.085 100 L CA 1.389 56.208 54.840 -0.034 0.000 0.755 100 L CB -0.303 41.739 42.059 -0.029 0.000 0.904 100 L HN 0.570 nan 8.230 nan 0.000 0.435 101 K N -0.599 119.788 120.400 -0.022 0.000 2.471 101 K HA 0.527 4.240 4.320 -1.011 0.000 0.252 101 K C -0.079 176.510 176.600 -0.017 0.000 0.938 101 K CA 0.104 56.381 56.287 -0.017 0.000 0.796 101 K CB 2.121 34.614 32.500 -0.012 0.000 1.161 101 K HN 0.114 nan 8.250 nan 0.000 0.425 102 G N 2.245 111.035 108.800 -0.017 0.000 2.681 102 G HA2 -0.227 3.126 3.960 -1.011 0.000 0.220 102 G HA3 -0.227 3.126 3.960 -1.011 0.000 0.220 102 G C -0.970 173.919 174.900 -0.018 0.000 1.353 102 G CA -0.666 44.425 45.100 -0.015 0.000 0.872 102 G HN 0.555 nan 8.290 nan 0.000 0.557 103 E N -0.803 119.387 120.200 -0.016 0.000 2.281 103 E HA 0.725 4.468 4.350 -1.011 0.000 0.262 103 E C 0.414 177.004 176.600 -0.016 0.000 0.933 103 E CA -0.371 56.018 56.400 -0.018 0.000 0.809 103 E CB 2.004 31.695 29.700 -0.016 0.000 1.242 103 E HN 1.489 nan 8.360 nan 0.000 0.418 104 G N 0.671 109.461 108.800 -0.017 0.000 2.342 104 G HA2 0.343 3.696 3.960 -1.011 0.000 0.297 104 G HA3 0.343 3.696 3.960 -1.011 0.000 0.297 104 G C -2.826 172.064 174.900 -0.016 0.000 1.313 104 G CA -0.930 44.161 45.100 -0.015 0.000 0.830 104 G HN 0.347 nan 8.290 nan 0.000 0.506 105 P HA 0.239 nan 4.420 nan 0.000 0.267 105 P C -0.379 176.911 177.300 -0.016 0.000 1.200 105 P CA -0.099 62.995 63.100 -0.011 0.000 0.772 105 P CB 0.562 32.259 31.700 -0.004 0.000 0.855 106 K N 1.910 122.299 120.400 -0.019 0.000 2.338 106 K HA 0.228 3.942 4.320 -1.011 0.000 0.290 106 K C -0.194 176.392 176.600 -0.023 0.000 1.069 106 K CA -0.124 56.145 56.287 -0.029 0.000 0.941 106 K CB -0.078 32.403 32.500 -0.031 0.000 1.023 106 K HN 0.575 nan 8.250 nan 0.000 0.477 107 T N 0.278 114.815 114.554 -0.029 0.000 2.888 107 T HA 0.630 4.374 4.350 -1.011 0.000 0.284 107 T C -0.320 174.355 174.700 -0.041 0.000 1.017 107 T CA -0.813 61.279 62.100 -0.013 0.000 1.022 107 T CB 1.661 70.538 68.868 0.014 0.000 1.013 107 T HN 0.526 nan 8.240 nan 0.000 0.465 108 S N 0.854 116.542 115.700 -0.020 0.000 2.688 108 S HA 0.850 4.714 4.470 -1.011 0.000 0.275 108 S C -1.684 172.938 174.600 0.036 0.000 1.175 108 S CA -1.205 56.936 58.200 -0.099 0.000 0.818 108 S CB 1.447 64.563 63.200 -0.140 0.000 1.157 108 S HN 1.279 nan 8.310 nan 0.000 0.482 109 W N 0.038 121.284 121.300 -0.090 0.000 3.137 109 W HA 0.688 5.305 4.660 -0.072 0.000 0.324 109 W C -1.518 174.941 176.519 -0.099 0.000 1.253 109 W CA -0.529 56.766 57.345 -0.084 0.000 1.183 109 W CB 0.767 30.174 29.460 -0.087 0.000 1.424 109 W HN 1.082 nan 8.180 nan 0.000 0.566 110 T N -0.361 114.430 114.554 0.395 0.000 2.906 110 T HA 0.824 4.567 4.350 -1.011 0.000 0.295 110 T C -1.367 173.560 174.700 0.379 0.000 1.075 110 T CA -0.871 61.395 62.100 0.277 0.000 1.005 110 T CB 2.452 71.381 68.868 0.101 0.000 1.136 110 T HN 0.540 nan 8.240 nan 0.000 0.498 111 L N 1.514 122.912 121.223 0.292 0.000 2.436 111 L HA 0.668 4.402 4.340 -1.011 0.000 0.268 111 L C -0.605 176.473 176.870 0.346 0.000 0.974 111 L CA -0.770 54.210 54.840 0.232 0.000 0.826 111 L CB 2.131 44.274 42.059 0.141 0.000 1.291 111 L HN 0.975 nan 8.230 nan 0.000 0.406 112 E N 3.954 124.336 120.200 0.304 0.000 2.383 112 E HA 0.621 4.364 4.350 -1.011 0.000 0.275 112 E C -1.765 174.868 176.600 0.055 0.000 0.918 112 E CA -0.953 55.625 56.400 0.296 0.000 0.764 112 E CB 2.805 32.618 29.700 0.187 0.000 1.252 112 E HN 0.411 nan 8.360 nan 0.000 0.449 113 L N 2.048 123.191 121.223 -0.134 0.000 2.317 113 L HA 0.411 4.144 4.340 -1.011 0.000 0.281 113 L C 0.436 177.257 176.870 -0.082 0.000 1.024 113 L CA -0.739 53.950 54.840 -0.251 0.000 0.810 113 L CB 1.917 43.660 42.059 -0.526 0.000 1.240 113 L HN 0.787 nan 8.230 nan 0.000 0.427 114 T N -1.808 112.728 114.554 -0.029 0.000 2.902 114 T HA 0.105 3.848 4.350 -1.011 0.000 0.280 114 T C 0.823 175.531 174.700 0.014 0.000 0.992 114 T CA -0.679 61.426 62.100 0.008 0.000 1.015 114 T CB 1.405 70.289 68.868 0.027 0.000 1.044 114 T HN 0.634 nan 8.240 nan 0.000 0.520 115 N N 0.236 118.946 118.700 0.017 0.000 2.270 115 N HA -0.128 4.005 4.740 -1.011 0.000 0.181 115 N C 0.701 176.226 175.510 0.025 0.000 1.016 115 N CA 0.901 53.960 53.050 0.015 0.000 0.870 115 N CB -0.218 38.277 38.487 0.012 0.000 0.979 115 N HN 0.597 nan 8.380 nan 0.000 0.431 116 D N 0.001 120.420 120.400 0.033 0.000 2.350 116 D HA 0.000 4.033 4.640 -1.011 0.000 0.216 116 D C 1.059 177.400 176.300 0.068 0.000 0.968 116 D CA 1.082 55.107 54.000 0.042 0.000 0.894 116 D CB -0.354 40.471 40.800 0.041 0.000 0.909 116 D HN 0.533 nan 8.370 nan 0.000 0.520 117 G N 0.888 109.740 108.800 0.088 0.000 2.131 117 G HA2 -0.268 3.085 3.960 -1.011 0.000 0.223 117 G HA3 -0.268 3.085 3.960 -1.011 0.000 0.223 117 G C -0.065 175.002 174.900 0.279 0.000 0.990 117 G CA -0.117 45.083 45.100 0.166 0.000 0.671 117 G HN 0.355 nan 8.290 nan 0.000 0.521 118 E N -0.806 119.506 120.200 0.187 0.000 2.319 118 E HA 0.635 4.379 4.350 -1.011 0.000 0.268 118 E C -0.092 176.540 176.600 0.053 0.000 1.050 118 E CA -0.796 55.727 56.400 0.205 0.000 0.878 118 E CB 1.645 31.413 29.700 0.113 0.000 1.066 118 E HN 0.237 nan 8.360 nan 0.000 0.406 119 L N 3.024 124.192 121.223 -0.092 0.000 2.305 119 L HA 0.446 4.179 4.340 -1.011 0.000 0.284 119 L C -1.382 175.460 176.870 -0.046 0.000 1.013 119 L CA -0.140 54.471 54.840 -0.381 0.000 0.819 119 L CB 0.809 42.173 42.059 -1.159 0.000 1.227 119 L HN 0.481 nan 8.230 nan 0.000 0.417 120 I N 4.464 125.030 120.570 -0.006 0.000 2.377 120 I HA 0.419 3.982 4.170 -1.011 0.000 0.293 120 I C -0.228 175.937 176.117 0.079 0.000 0.987 120 I CA -0.427 60.907 61.300 0.057 0.000 1.185 120 I CB 1.753 39.780 38.000 0.046 0.000 1.341 120 I HN 0.644 nan 8.210 nan 0.000 0.455 121 E N 5.183 125.445 120.200 0.104 0.000 2.199 121 E HA 0.555 4.298 4.350 -1.011 0.000 0.269 121 E C -1.036 175.606 176.600 0.071 0.000 0.899 121 E CA -0.571 55.882 56.400 0.089 0.000 0.772 121 E CB 1.708 31.473 29.700 0.108 0.000 1.155 121 E HN 0.658 nan 8.360 nan 0.000 0.408 122 T N 1.423 116.037 114.554 0.099 0.000 2.908 122 T HA 0.690 4.433 4.350 -1.011 0.000 0.290 122 T C -0.201 174.574 174.700 0.125 0.000 1.034 122 T CA -0.924 61.227 62.100 0.085 0.000 1.010 122 T CB 1.200 70.114 68.868 0.076 0.000 1.068 122 T HN 0.479 nan 8.240 nan 0.000 0.481 123 M N 1.697 121.359 119.600 0.103 0.000 2.324 123 M HA 0.444 4.317 4.480 -1.011 0.000 0.288 123 M C -1.108 175.252 176.300 0.101 0.000 1.097 123 M CA -0.561 54.819 55.300 0.133 0.000 0.928 123 M CB 3.003 35.672 32.600 0.116 0.000 1.648 123 M HN 0.734 nan 8.290 nan 0.000 0.460 124 T N 1.885 116.492 114.554 0.088 0.000 2.841 124 T HA 0.805 4.548 4.350 -1.011 0.000 0.283 124 T C -1.005 173.722 174.700 0.045 0.000 1.000 124 T CA -0.694 61.438 62.100 0.054 0.000 0.977 124 T CB 1.758 70.644 68.868 0.031 0.000 0.979 124 T HN 0.690 nan 8.240 nan 0.000 0.446 125 A N 3.267 126.109 122.820 0.035 0.000 2.375 125 A HA 0.693 4.406 4.320 -1.011 0.000 0.291 125 A C 0.186 177.776 177.584 0.011 0.000 1.160 125 A CA -0.587 51.463 52.037 0.022 0.000 0.747 125 A CB 0.339 19.354 19.000 0.025 0.000 1.170 125 A HN 0.842 nan 8.150 nan 0.000 0.458 126 D N 1.312 121.713 120.400 0.001 0.000 3.996 126 D HA -0.236 3.797 4.640 -1.011 0.000 0.140 126 D C 0.385 176.685 176.300 0.001 0.000 0.829 126 D CA 2.260 56.258 54.000 -0.003 0.000 1.111 126 D CB -0.610 40.188 40.800 -0.003 0.000 0.516 126 D HN 0.786 nan 8.370 nan 0.000 0.517 127 D N 1.089 121.491 120.400 0.002 0.000 2.342 127 D HA 0.222 4.255 4.640 -1.011 0.000 0.221 127 D C 0.183 176.489 176.300 0.010 0.000 1.101 127 D CA 0.053 54.055 54.000 0.004 0.000 0.837 127 D CB 0.078 40.879 40.800 0.002 0.000 0.938 127 D HN 0.182 nan 8.370 nan 0.000 0.508 128 V N 0.607 120.530 119.914 0.015 0.000 2.540 128 V HA 0.435 3.948 4.120 -1.011 0.000 0.302 128 V C -0.250 175.865 176.094 0.034 0.000 1.035 128 V CA -0.939 61.375 62.300 0.023 0.000 0.873 128 V CB 2.276 34.112 31.823 0.021 0.000 0.992 128 V HN -0.066 nan 8.190 nan 0.000 0.428 129 V N 3.534 123.472 119.914 0.039 0.000 2.604 129 V HA 0.504 4.018 4.120 -1.011 0.000 0.305 129 V C -0.246 175.885 176.094 0.061 0.000 1.043 129 V CA -0.566 61.763 62.300 0.048 0.000 0.888 129 V CB 1.892 33.738 31.823 0.038 0.000 0.995 129 V HN 1.041 nan 8.190 nan 0.000 0.429 130 C N 3.759 123.107 119.300 0.080 0.000 2.411 130 C HA 0.857 4.710 4.460 -1.011 0.000 0.330 130 C C 0.279 175.298 174.990 0.048 0.000 1.224 130 C CA 0.110 59.181 59.018 0.088 0.000 1.770 130 C CB 1.040 28.878 27.740 0.162 0.000 2.297 130 C HN 0.973 nan 8.230 nan 0.000 0.507 131 T N 5.082 119.649 114.554 0.023 0.000 2.848 131 T HA 0.503 4.247 4.350 -1.011 0.000 0.285 131 T C -0.976 173.691 174.700 -0.055 0.000 0.995 131 T CA -0.475 61.623 62.100 -0.002 0.000 0.970 131 T CB 1.207 70.079 68.868 0.006 0.000 0.976 131 T HN 0.755 nan 8.240 nan 0.000 0.441 132 K N 1.574 121.923 120.400 -0.085 0.000 2.385 132 K HA 0.835 4.548 4.320 -1.011 0.000 0.248 132 K C -1.284 175.191 176.600 -0.208 0.000 0.955 132 K CA -0.946 55.215 56.287 -0.210 0.000 0.816 132 K CB 2.525 34.826 32.500 -0.331 0.000 1.250 132 K HN 0.259 nan 8.250 nan 0.000 0.434 133 V N 2.234 121.946 119.914 -0.337 0.000 2.789 133 V HA 0.487 4.000 4.120 -1.011 0.000 0.311 133 V C -1.443 174.463 176.094 -0.314 0.000 1.073 133 V CA -0.899 61.297 62.300 -0.173 0.000 0.921 133 V CB 1.244 33.024 31.823 -0.072 0.000 1.009 133 V HN 0.626 nan 8.190 nan 0.000 0.426 134 Y N 2.177 122.492 120.300 0.024 0.000 2.605 134 Y HA 0.833 4.762 4.550 -1.034 0.000 0.343 134 Y C 0.045 176.135 175.900 0.316 0.000 1.036 134 Y CA -1.140 57.051 58.100 0.152 0.000 1.065 134 Y CB 2.110 40.683 38.460 0.189 0.000 1.288 134 Y HN 0.549 nan 8.280 nan 0.000 0.481 135 V N -1.442 118.801 119.914 0.549 0.000 3.074 135 V HA 0.696 4.210 4.120 -1.011 0.000 0.314 135 V C -0.560 175.694 176.094 0.267 0.000 1.117 135 V CA -1.625 60.953 62.300 0.464 0.000 1.014 135 V CB 2.000 33.951 31.823 0.214 0.000 1.057 135 V HN 0.759 nan 8.190 nan 0.000 0.438 136 R N 1.315 121.714 120.500 -0.168 0.000 2.539 136 R HA 0.380 4.113 4.340 -1.011 0.000 0.275 136 R C 0.135 176.307 176.300 -0.213 0.000 1.077 136 R CA -0.301 55.497 56.100 -0.504 0.000 1.097 136 R CB 1.166 31.076 30.300 -0.651 0.000 1.018 136 R HN 0.954 nan 8.270 nan 0.000 0.483 137 E N 0.000 120.076 120.200 -0.206 0.000 2.725 137 E HA 0.000 3.743 4.350 -1.011 0.000 0.291 137 E CA 0.000 56.333 56.400 -0.112 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