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 3gul_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD cEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRXAAI DATA SEQUENCE NEVFQMGVTG VAGFTNVLRM LQQKRWDEAA VNLAKSRWYN QcPDRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.832 176.300 -0.780 0.000 1.140 1 M CA 0.000 54.836 55.300 -0.774 0.000 0.988 1 M CB 0.000 31.819 32.600 -1.301 0.000 1.302 2 N N 2.427 120.739 118.700 -0.647 0.000 3.020 2 N HA 0.461 5.204 4.740 0.006 0.000 0.248 2 N C -0.140 175.277 175.510 -0.154 0.000 1.480 2 N CA -0.761 52.157 53.050 -0.219 0.000 0.874 2 N CB 0.237 38.717 38.487 -0.013 0.000 1.433 2 N HN 0.531 nan 8.380 nan 0.000 0.530 3 I N -0.265 120.257 120.570 -0.080 0.000 2.248 3 I HA -0.045 4.128 4.170 0.006 0.000 0.248 3 I C 1.039 176.963 176.117 -0.323 0.000 1.107 3 I CA 1.482 62.636 61.300 -0.243 0.000 1.373 3 I CB -0.556 37.197 38.000 -0.411 0.000 1.055 3 I HN 0.597 nan 8.210 nan 0.000 0.418 4 F N 0.973 120.897 119.950 -0.043 0.000 2.113 4 F HA -0.122 4.407 4.527 0.003 0.000 0.297 4 F C 2.484 178.371 175.800 0.145 0.000 1.103 4 F CA 1.627 59.681 58.000 0.090 0.000 1.248 4 F CB -0.985 38.046 39.000 0.052 0.000 0.999 4 F HN 0.111 nan 8.300 nan 0.000 0.475 5 E N 0.112 120.403 120.200 0.152 0.000 2.110 5 E HA -0.267 4.086 4.350 0.006 0.000 0.193 5 E C 2.211 178.773 176.600 -0.062 0.000 0.988 5 E CA 1.442 57.847 56.400 0.009 0.000 0.804 5 E CB -0.414 29.222 29.700 -0.108 0.000 0.745 5 E HN 0.455 nan 8.360 nan 0.000 0.458 6 M N 0.869 120.358 119.600 -0.183 0.000 2.065 6 M HA -0.192 4.292 4.480 0.006 0.000 0.259 6 M C 2.156 178.420 176.300 -0.060 0.000 1.069 6 M CA 1.584 56.706 55.300 -0.296 0.000 1.110 6 M CB -0.011 32.364 32.600 -0.374 0.000 1.328 6 M HN 0.103 nan 8.290 nan 0.000 0.405 7 L N -0.503 120.707 121.223 -0.021 0.000 2.156 7 L HA -0.142 4.201 4.340 0.006 0.000 0.208 7 L C 2.576 179.417 176.870 -0.048 0.000 1.095 7 L CA 0.850 55.679 54.840 -0.018 0.000 0.770 7 L CB -0.540 41.459 42.059 -0.100 0.000 0.914 7 L HN 0.298 nan 8.230 nan 0.000 0.439 8 R N -0.010 120.464 120.500 -0.043 0.000 2.127 8 R HA -0.135 4.208 4.340 0.006 0.000 0.238 8 R C 2.185 178.464 176.300 -0.035 0.000 1.134 8 R CA 1.290 57.312 56.100 -0.129 0.000 0.975 8 R CB -0.314 29.942 30.300 -0.073 0.000 0.865 8 R HN 0.394 nan 8.270 nan 0.000 0.447 9 I N 0.426 121.021 120.570 0.041 0.000 2.277 9 I HA -0.215 3.959 4.170 0.006 0.000 0.243 9 I C 1.617 177.797 176.117 0.105 0.000 1.094 9 I CA 1.130 62.486 61.300 0.093 0.000 1.393 9 I CB -0.214 37.907 38.000 0.202 0.000 1.078 9 I HN 0.050 nan 8.210 nan 0.000 0.417 10 D N 0.602 121.094 120.400 0.154 0.000 2.123 10 D HA -0.125 4.519 4.640 0.006 0.000 0.200 10 D C 2.022 178.397 176.300 0.126 0.000 0.976 10 D CA 1.162 55.259 54.000 0.162 0.000 0.831 10 D CB -0.037 40.900 40.800 0.228 0.000 0.974 10 D HN 0.327 nan 8.370 nan 0.000 0.469 11 E N 0.224 120.481 120.200 0.096 0.000 2.415 11 E HA 0.206 4.560 4.350 0.006 0.000 0.197 11 E C 1.332 177.971 176.600 0.065 0.000 1.007 11 E CA 0.338 56.815 56.400 0.128 0.000 0.890 11 E CB 0.832 30.631 29.700 0.165 0.000 0.891 11 E HN 0.179 nan 8.360 nan 0.000 0.496 12 G N 1.893 110.689 108.800 -0.006 0.000 2.692 12 G HA2 -0.284 3.680 3.960 0.006 0.000 0.248 12 G HA3 -0.284 3.680 3.960 0.006 0.000 0.248 12 G C -0.560 174.286 174.900 -0.090 0.000 1.340 12 G CA 0.062 45.131 45.100 -0.053 0.000 0.896 12 G HN 0.232 nan 8.290 nan 0.000 0.570 13 L N -0.154 121.008 121.223 -0.103 0.000 2.333 13 L HA 0.963 5.306 4.340 0.006 0.000 0.269 13 L C -0.048 176.745 176.870 -0.129 0.000 1.010 13 L CA -0.912 53.869 54.840 -0.098 0.000 0.818 13 L CB 1.680 43.687 42.059 -0.085 0.000 1.306 13 L HN 0.786 nan 8.230 nan 0.000 0.430 14 R N 5.485 125.926 120.500 -0.098 0.000 2.508 14 R HA 0.327 4.671 4.340 0.006 0.000 0.283 14 R C -0.727 175.574 176.300 0.002 0.000 1.120 14 R CA -0.441 55.575 56.100 -0.139 0.000 0.958 14 R CB 1.315 31.355 30.300 -0.434 0.000 1.215 14 R HN 0.727 nan 8.270 nan 0.000 0.427 15 L N 1.836 123.060 121.223 0.001 0.000 2.653 15 L HA 0.172 4.515 4.340 0.006 0.000 0.231 15 L C 0.559 177.464 176.870 0.059 0.000 1.153 15 L CA 0.411 55.272 54.840 0.035 0.000 0.933 15 L CB -0.236 41.832 42.059 0.015 0.000 1.175 15 L HN 0.403 nan 8.230 nan 0.000 0.473 16 K N -0.855 119.593 120.400 0.080 0.000 2.466 16 K HA 0.525 4.848 4.320 0.006 0.000 0.260 16 K C -0.501 176.233 176.600 0.223 0.000 1.011 16 K CA -0.957 55.400 56.287 0.116 0.000 0.871 16 K CB 2.032 34.581 32.500 0.082 0.000 1.404 16 K HN -0.214 nan 8.250 nan 0.000 0.450 17 I N 1.967 122.671 120.570 0.223 0.000 2.754 17 I HA 0.065 4.239 4.170 0.006 0.000 0.285 17 I C -0.815 175.541 176.117 0.397 0.000 1.166 17 I CA 0.258 61.733 61.300 0.293 0.000 1.417 17 I CB 0.230 38.365 38.000 0.226 0.000 1.382 17 I HN 0.672 nan 8.210 nan 0.000 0.588 18 Y N 3.213 123.582 120.300 0.114 0.000 2.638 18 Y HA 0.533 5.086 4.550 0.005 0.000 0.335 18 Y C -1.397 174.525 175.900 0.037 0.000 1.155 18 Y CA -1.965 56.177 58.100 0.069 0.000 1.046 18 Y CB 0.560 39.051 38.460 0.051 0.000 1.303 18 Y HN 0.261 nan 8.280 nan 0.000 0.460 19 K N 2.790 123.189 120.400 -0.003 0.000 2.264 19 K HA 0.211 4.534 4.320 0.006 0.000 0.277 19 K C -0.636 175.907 176.600 -0.094 0.000 1.067 19 K CA -0.685 55.501 56.287 -0.169 0.000 0.900 19 K CB 0.640 33.030 32.500 -0.183 0.000 1.124 19 K HN 0.793 nan 8.250 nan 0.000 0.469 20 D N 1.474 121.771 120.400 -0.172 0.000 2.356 20 D HA -0.085 4.559 4.640 0.006 0.000 0.258 20 D C 1.233 177.530 176.300 -0.004 0.000 1.279 20 D CA -0.588 53.386 54.000 -0.043 0.000 1.016 20 D CB 0.211 40.986 40.800 -0.043 0.000 1.107 20 D HN 0.609 nan 8.370 nan 0.000 0.544 21 c N -2.220 116.411 118.600 0.050 0.000 2.449 21 c HA 0.094 4.667 4.570 0.006 0.000 0.283 21 c C 1.682 175.765 174.090 -0.011 0.000 1.453 21 c CA 0.117 56.462 56.329 0.028 0.000 1.779 21 c CB -1.485 41.060 42.510 0.058 0.000 1.779 21 c HN 0.603 nan 8.230 nan 0.000 0.546 22 E N 0.267 120.446 120.200 -0.034 0.000 2.460 22 E HA 0.312 4.666 4.350 0.006 0.000 0.200 22 E C 1.773 178.110 176.600 -0.437 0.000 1.011 22 E CA 0.539 56.840 56.400 -0.164 0.000 0.912 22 E CB 0.289 29.971 29.700 -0.030 0.000 0.953 22 E HN 0.742 nan 8.360 nan 0.000 0.494 23 G N 0.487 109.086 108.800 -0.336 0.000 2.176 23 G HA2 -0.257 3.707 3.960 0.006 0.000 0.232 23 G HA3 -0.257 3.707 3.960 0.006 0.000 0.232 23 G C -0.201 174.436 174.900 -0.438 0.000 0.986 23 G CA -0.200 44.677 45.100 -0.372 0.000 0.643 23 G HN 0.131 nan 8.290 nan 0.000 0.522 24 Y N -0.341 119.847 120.300 -0.187 0.000 2.295 24 Y HA 0.613 5.166 4.550 0.006 0.000 0.331 24 Y C 0.815 176.537 175.900 -0.297 0.000 1.311 24 Y CA -0.999 56.983 58.100 -0.197 0.000 1.430 24 Y CB 0.329 38.739 38.460 -0.083 0.000 1.339 24 Y HN 0.139 nan 8.280 nan 0.000 0.552 25 Y N 0.404 120.760 120.300 0.093 0.000 2.365 25 Y HA 0.382 4.936 4.550 0.006 0.000 0.340 25 Y C 0.225 176.066 175.900 -0.097 0.000 1.016 25 Y CA -0.212 57.877 58.100 -0.019 0.000 1.196 25 Y CB 0.660 39.128 38.460 0.012 0.000 1.167 25 Y HN 0.433 nan 8.280 nan 0.000 0.509 26 T N 4.845 119.326 114.554 -0.120 0.000 2.906 26 T HA 0.697 5.051 4.350 0.006 0.000 0.295 26 T C -1.099 173.537 174.700 -0.107 0.000 1.075 26 T CA -0.706 61.234 62.100 -0.265 0.000 1.005 26 T CB 2.050 70.524 68.868 -0.657 0.000 1.136 26 T HN 0.539 nan 8.240 nan 0.000 0.498 27 I N -0.277 120.389 120.570 0.160 0.000 3.195 27 I HA 0.597 4.770 4.170 0.006 0.000 0.313 27 I C 0.713 177.064 176.117 0.391 0.000 1.237 27 I CA 0.124 61.642 61.300 0.364 0.000 0.963 27 I CB 1.671 39.821 38.000 0.249 0.000 1.278 27 I HN 0.891 nan 8.210 nan 0.000 0.460 28 G N 4.051 113.034 108.800 0.306 0.000 2.583 28 G HA2 -0.287 3.677 3.960 0.006 0.000 0.292 28 G HA3 -0.287 3.677 3.960 0.006 0.000 0.292 28 G C -0.120 174.894 174.900 0.190 0.000 1.203 28 G CA 0.374 45.592 45.100 0.197 0.000 0.987 28 G HN 0.719 nan 8.290 nan 0.000 0.554 29 I N 2.520 123.178 120.570 0.146 0.000 2.318 29 I HA 0.476 4.650 4.170 0.006 0.000 0.285 29 I C 1.393 177.705 176.117 0.325 0.000 1.127 29 I CA 0.677 61.999 61.300 0.037 0.000 1.243 29 I CB 0.253 37.949 38.000 -0.507 0.000 1.498 29 I HN 1.769 nan 8.210 nan 0.000 0.535 30 G N 3.064 112.102 108.800 0.397 0.000 2.198 30 G HA2 -0.346 3.618 3.960 0.006 0.000 0.260 30 G HA3 -0.346 3.618 3.960 0.006 0.000 0.260 30 G C 0.168 175.254 174.900 0.311 0.000 1.025 30 G CA 0.061 45.423 45.100 0.437 0.000 0.769 30 G HN 0.763 nan 8.290 nan 0.000 0.507 31 H N -0.459 118.727 119.070 0.193 0.000 2.934 31 H HA 0.500 5.060 4.556 0.006 0.000 0.273 31 H C 0.587 175.923 175.328 0.014 0.000 1.121 31 H CA -0.713 55.383 56.048 0.081 0.000 1.451 31 H CB 0.470 30.300 29.762 0.113 0.000 1.469 31 H HN 0.330 nan 8.280 nan 0.000 0.476 32 L N 6.212 127.163 121.223 -0.454 0.000 2.418 32 L HA 0.086 4.430 4.340 0.006 0.000 0.274 32 L C 0.047 176.663 176.870 -0.423 0.000 1.135 32 L CA 0.336 54.968 54.840 -0.346 0.000 0.870 32 L CB 0.256 42.132 42.059 -0.305 0.000 1.154 32 L HN 0.852 nan 8.230 nan 0.000 0.462 33 L N 3.117 124.248 121.223 -0.154 0.000 2.102 33 L HA 0.176 4.520 4.340 0.006 0.000 0.202 33 L C 0.888 177.725 176.870 -0.055 0.000 1.076 33 L CA 0.873 55.685 54.840 -0.046 0.000 0.761 33 L CB -0.144 41.953 42.059 0.064 0.000 0.921 33 L HN 0.784 nan 8.230 nan 0.000 0.444 34 T N -2.245 112.288 114.554 -0.033 0.000 2.775 34 T HA 0.184 4.538 4.350 0.006 0.000 0.320 34 T C -0.419 174.253 174.700 -0.046 0.000 1.597 34 T CA -0.703 61.371 62.100 -0.044 0.000 1.022 34 T CB 1.371 70.237 68.868 -0.004 0.000 1.485 34 T HN -0.096 nan 8.240 nan 0.000 0.494 35 K N 1.008 121.342 120.400 -0.109 0.000 2.404 35 K HA 0.184 4.507 4.320 0.006 0.000 0.194 35 K C 0.948 177.653 176.600 0.174 0.000 1.023 35 K CA -0.059 56.172 56.287 -0.092 0.000 1.094 35 K CB 0.283 32.656 32.500 -0.212 0.000 0.841 35 K HN 0.418 nan 8.250 nan 0.000 0.523 36 S N 2.842 118.621 115.700 0.131 0.000 2.562 36 S HA 0.097 4.571 4.470 0.006 0.000 0.281 36 S C -1.810 172.936 174.600 0.244 0.000 1.333 36 S CA -1.121 57.161 58.200 0.137 0.000 1.052 36 S CB 0.690 63.925 63.200 0.059 0.000 0.884 36 S HN 0.036 nan 8.310 nan 0.000 0.506 37 P HA 0.196 nan 4.420 nan 0.000 0.255 37 P C -0.681 176.765 177.300 0.244 0.000 1.427 37 P CA 0.050 63.313 63.100 0.273 0.000 0.863 37 P CB -0.196 31.594 31.700 0.150 0.000 1.444 38 D N 0.643 121.097 120.400 0.090 0.000 2.472 38 D HA 0.078 4.721 4.640 0.006 0.000 0.234 38 D C 1.164 177.258 176.300 -0.343 0.000 1.088 38 D CA -0.596 53.362 54.000 -0.070 0.000 0.882 38 D CB 0.863 41.636 40.800 -0.044 0.000 1.037 38 D HN -0.167 nan 8.370 nan 0.000 0.520 39 L N 4.978 125.950 121.223 -0.417 0.000 2.051 39 L HA -0.220 4.124 4.340 0.006 0.000 0.214 39 L C 1.530 178.195 176.870 -0.342 0.000 1.076 39 L CA 1.829 56.308 54.840 -0.601 0.000 0.758 39 L CB -0.428 41.511 42.059 -0.199 0.000 0.890 39 L HN 0.358 nan 8.230 nan 0.000 0.433 40 N N 0.137 118.727 118.700 -0.183 0.000 2.061 40 N HA -0.230 4.514 4.740 0.006 0.000 0.193 40 N C 1.841 177.281 175.510 -0.117 0.000 1.030 40 N CA 1.786 54.768 53.050 -0.113 0.000 0.856 40 N CB -0.423 38.025 38.487 -0.066 0.000 1.023 40 N HN 0.607 nan 8.380 nan 0.000 0.424 41 A N 1.159 123.899 122.820 -0.134 0.000 1.917 41 A HA -0.096 4.228 4.320 0.006 0.000 0.219 41 A C 2.408 179.922 177.584 -0.116 0.000 1.182 41 A CA 2.205 54.179 52.037 -0.105 0.000 0.633 41 A CB -0.808 18.139 19.000 -0.089 0.000 0.819 41 A HN 0.372 nan 8.150 nan 0.000 0.448 42 A N -0.660 122.035 122.820 -0.208 0.000 1.930 42 A HA -0.109 4.215 4.320 0.006 0.000 0.217 42 A C 2.105 179.639 177.584 -0.083 0.000 1.175 42 A CA 1.654 53.594 52.037 -0.161 0.000 0.627 42 A CB -0.399 18.417 19.000 -0.307 0.000 0.815 42 A HN 0.526 nan 8.150 nan 0.000 0.443 43 K N 0.250 120.590 120.400 -0.100 0.000 2.063 43 K HA -0.155 4.169 4.320 0.006 0.000 0.208 43 K C 2.400 178.987 176.600 -0.022 0.000 1.048 43 K CA 1.783 58.043 56.287 -0.044 0.000 0.928 43 K CB -0.191 32.281 32.500 -0.046 0.000 0.713 43 K HN 0.673 nan 8.250 nan 0.000 0.442 44 S N 0.484 116.165 115.700 -0.032 0.000 2.446 44 S HA -0.019 4.454 4.470 0.006 0.000 0.225 44 S C 1.711 176.307 174.600 -0.006 0.000 1.016 44 S CA 0.427 58.617 58.200 -0.017 0.000 0.943 44 S CB 0.092 63.280 63.200 -0.021 0.000 0.786 44 S HN 0.134 nan 8.310 nan 0.000 0.508 45 E N 1.283 121.479 120.200 -0.007 0.000 2.106 45 E HA -0.019 4.334 4.350 0.006 0.000 0.192 45 E C 1.931 178.558 176.600 0.045 0.000 0.984 45 E CA 0.704 57.113 56.400 0.016 0.000 0.806 45 E CB -0.557 29.150 29.700 0.012 0.000 0.750 45 E HN 0.490 nan 8.360 nan 0.000 0.458 46 L N 1.877 123.126 121.223 0.044 0.000 1.976 46 L HA -0.195 4.148 4.340 0.006 0.000 0.209 46 L C 1.527 178.412 176.870 0.026 0.000 1.071 46 L CA 2.017 56.888 54.840 0.051 0.000 0.746 46 L CB -0.660 41.430 42.059 0.051 0.000 0.890 46 L HN -0.072 nan 8.230 nan 0.000 0.432 47 D N -0.302 120.108 120.400 0.016 0.000 2.133 47 D HA -0.271 4.373 4.640 0.006 0.000 0.195 47 D C 2.181 178.485 176.300 0.008 0.000 0.997 47 D CA 1.676 55.681 54.000 0.009 0.000 0.840 47 D CB -0.176 40.627 40.800 0.005 0.000 0.947 47 D HN 0.359 nan 8.370 nan 0.000 0.452 48 K N 0.167 120.574 120.400 0.011 0.000 2.147 48 K HA -0.047 4.276 4.320 0.006 0.000 0.205 48 K C 1.890 178.498 176.600 0.013 0.000 1.049 48 K CA 1.209 57.503 56.287 0.011 0.000 0.936 48 K CB -0.023 32.485 32.500 0.012 0.000 0.722 48 K HN 0.084 nan 8.250 nan 0.000 0.446 49 A N 0.554 123.384 122.820 0.018 0.000 1.968 49 A HA -0.034 4.289 4.320 0.006 0.000 0.217 49 A C 1.810 179.382 177.584 -0.021 0.000 1.169 49 A CA 0.941 52.980 52.037 0.002 0.000 0.638 49 A CB -0.164 18.833 19.000 -0.005 0.000 0.812 49 A HN 0.256 nan 8.150 nan 0.000 0.446 50 I N -2.070 118.493 120.570 -0.013 0.000 3.081 50 I HA 0.178 4.352 4.170 0.006 0.000 0.274 50 I C 1.751 177.865 176.117 -0.005 0.000 1.178 50 I CA 1.388 62.681 61.300 -0.013 0.000 1.460 50 I CB -1.264 36.731 38.000 -0.007 0.000 1.137 50 I HN 0.492 nan 8.210 nan 0.000 0.443 51 G N 2.662 111.461 108.800 -0.001 0.000 2.134 51 G HA2 -0.230 3.733 3.960 0.006 0.000 0.209 51 G HA3 -0.230 3.733 3.960 0.006 0.000 0.209 51 G C 0.285 175.186 174.900 0.001 0.000 0.993 51 G CA 0.281 45.381 45.100 -0.000 0.000 0.669 51 G HN 0.595 nan 8.290 nan 0.000 0.519 52 R N -1.378 119.123 120.500 0.002 0.000 2.752 52 R HA 0.547 4.891 4.340 0.006 0.000 0.271 52 R C -0.848 175.455 176.300 0.005 0.000 1.026 52 R CA -1.106 54.996 56.100 0.003 0.000 0.901 52 R CB 0.412 30.714 30.300 0.003 0.000 1.243 52 R HN 0.042 nan 8.270 nan 0.000 0.463 53 N N 0.404 119.107 118.700 0.005 0.000 2.430 53 N HA 0.118 4.862 4.740 0.006 0.000 0.265 53 N C -0.122 175.393 175.510 0.008 0.000 1.100 53 N CA -0.256 52.797 53.050 0.005 0.000 0.961 53 N CB 1.477 39.966 38.487 0.004 0.000 1.075 53 N HN 0.488 nan 8.380 nan 0.000 0.478 54 C N 2.116 121.423 119.300 0.011 0.000 2.524 54 C HA 0.016 4.480 4.460 0.006 0.000 0.284 54 C C 2.128 177.128 174.990 0.017 0.000 1.346 54 C CA 0.167 59.195 59.018 0.016 0.000 1.739 54 C CB -0.750 27.003 27.740 0.021 0.000 2.119 54 C HN 0.727 nan 8.230 nan 0.000 0.501 55 N N 0.689 119.399 118.700 0.017 0.000 2.396 55 N HA 0.067 4.810 4.740 0.006 0.000 0.180 55 N C 1.222 176.743 175.510 0.019 0.000 1.028 55 N CA 1.400 54.459 53.050 0.014 0.000 0.893 55 N CB -0.107 38.386 38.487 0.010 0.000 0.967 55 N HN 0.583 nan 8.380 nan 0.000 0.440 56 G N -1.200 107.617 108.800 0.029 0.000 4.596 56 G HA2 0.302 4.265 3.960 0.006 0.000 0.276 56 G HA3 0.302 4.265 3.960 0.006 0.000 0.276 56 G C -0.896 174.039 174.900 0.058 0.000 1.013 56 G CA -0.123 45.004 45.100 0.044 0.000 0.778 56 G HN 0.008 nan 8.290 nan 0.000 0.389 57 V N 2.641 122.583 119.914 0.046 0.000 2.483 57 V HA 0.571 4.694 4.120 0.006 0.000 0.297 57 V C -0.061 176.056 176.094 0.038 0.000 1.027 57 V CA -0.912 61.416 62.300 0.047 0.000 0.855 57 V CB 1.581 33.426 31.823 0.037 0.000 0.995 57 V HN 0.411 nan 8.190 nan 0.000 0.424 58 I N 1.990 122.586 120.570 0.043 0.000 2.822 58 I HA 0.846 5.020 4.170 0.006 0.000 0.312 58 I C 0.642 176.775 176.117 0.027 0.000 1.011 58 I CA -0.397 60.923 61.300 0.034 0.000 1.105 58 I CB 2.235 40.257 38.000 0.038 0.000 1.291 58 I HN 0.650 nan 8.210 nan 0.000 0.474 59 T N 0.157 114.723 114.554 0.020 0.000 2.771 59 T HA 0.257 4.610 4.350 0.006 0.000 0.290 59 T C 0.788 175.498 174.700 0.016 0.000 1.005 59 T CA -0.303 61.806 62.100 0.015 0.000 0.944 59 T CB 1.333 70.207 68.868 0.011 0.000 1.147 59 T HN 0.865 nan 8.240 nan 0.000 0.534 60 K N -0.295 120.112 120.400 0.011 0.000 2.076 60 K HA -0.085 4.238 4.320 0.006 0.000 0.204 60 K C 1.723 178.334 176.600 0.019 0.000 1.051 60 K CA 1.202 57.496 56.287 0.011 0.000 0.949 60 K CB -0.216 32.286 32.500 0.003 0.000 0.726 60 K HN 0.581 nan 8.250 nan 0.000 0.443 61 D N 0.824 121.233 120.400 0.015 0.000 2.178 61 D HA -0.128 4.515 4.640 0.006 0.000 0.202 61 D C 1.585 177.900 176.300 0.025 0.000 0.974 61 D CA 1.092 55.103 54.000 0.018 0.000 0.841 61 D CB 0.171 40.976 40.800 0.009 0.000 0.953 61 D HN 0.366 nan 8.370 nan 0.000 0.478 62 E N 0.815 121.027 120.200 0.021 0.000 2.072 62 E HA -0.064 4.290 4.350 0.006 0.000 0.190 62 E C 2.183 178.801 176.600 0.030 0.000 0.982 62 E CA 0.735 57.146 56.400 0.018 0.000 0.803 62 E CB 0.006 29.712 29.700 0.010 0.000 0.755 62 E HN 0.132 nan 8.360 nan 0.000 0.453 63 A N 1.451 124.296 122.820 0.041 0.000 1.908 63 A HA -0.270 4.053 4.320 0.006 0.000 0.218 63 A C 1.910 179.569 177.584 0.124 0.000 1.181 63 A CA 1.663 53.740 52.037 0.067 0.000 0.627 63 A CB -0.426 18.605 19.000 0.051 0.000 0.818 63 A HN 0.173 nan 8.150 nan 0.000 0.445 64 E N -0.821 119.449 120.200 0.116 0.000 2.152 64 E HA -0.127 4.227 4.350 0.006 0.000 0.192 64 E C 2.080 178.790 176.600 0.184 0.000 0.983 64 E CA 0.885 57.398 56.400 0.188 0.000 0.818 64 E CB -0.050 29.717 29.700 0.112 0.000 0.758 64 E HN 0.622 nan 8.360 nan 0.000 0.467 65 K N 1.103 121.564 120.400 0.102 0.000 2.001 65 K HA -0.128 4.195 4.320 0.006 0.000 0.208 65 K C 2.153 178.805 176.600 0.087 0.000 1.048 65 K CA 0.840 57.168 56.287 0.068 0.000 0.932 65 K CB -0.077 32.440 32.500 0.029 0.000 0.715 65 K HN 0.114 nan 8.250 nan 0.000 0.437 66 L N 0.497 121.762 121.223 0.071 0.000 2.042 66 L HA -0.216 4.128 4.340 0.006 0.000 0.210 66 L C 2.545 179.557 176.870 0.237 0.000 1.076 66 L CA 1.181 56.043 54.840 0.038 0.000 0.749 66 L CB -0.507 41.476 42.059 -0.127 0.000 0.893 66 L HN 0.230 nan 8.230 nan 0.000 0.432 67 F N 1.349 121.390 119.950 0.153 0.000 2.102 67 F HA -0.223 4.308 4.527 0.008 0.000 0.298 67 F C 2.401 178.394 175.800 0.322 0.000 1.105 67 F CA 1.557 59.728 58.000 0.285 0.000 1.239 67 F CB -0.555 38.591 39.000 0.242 0.000 0.991 67 F HN 0.092 nan 8.300 nan 0.000 0.474 68 N N 0.519 119.311 118.700 0.153 0.000 2.104 68 N HA -0.194 4.550 4.740 0.006 0.000 0.190 68 N C 1.875 177.440 175.510 0.091 0.000 1.024 68 N CA 1.656 54.744 53.050 0.063 0.000 0.853 68 N CB -0.486 38.011 38.487 0.017 0.000 1.008 68 N HN 0.508 nan 8.380 nan 0.000 0.424 69 Q N 0.080 119.939 119.800 0.098 0.000 2.050 69 Q HA -0.123 4.220 4.340 0.006 0.000 0.202 69 Q C 1.073 177.132 176.000 0.098 0.000 0.980 69 Q CA 1.253 57.104 55.803 0.081 0.000 0.840 69 Q CB -0.082 28.694 28.738 0.063 0.000 0.898 69 Q HN 0.379 nan 8.270 nan 0.000 0.424 70 D N 0.011 120.507 120.400 0.161 0.000 2.144 70 D HA -0.099 4.545 4.640 0.006 0.000 0.200 70 D C 2.003 178.414 176.300 0.186 0.000 0.978 70 D CA 0.753 54.827 54.000 0.124 0.000 0.833 70 D CB -0.079 40.795 40.800 0.124 0.000 0.961 70 D HN 0.043 nan 8.370 nan 0.000 0.470 71 V N 1.048 121.109 119.914 0.245 0.000 2.307 71 V HA -0.245 3.879 4.120 0.006 0.000 0.245 71 V C 2.166 178.286 176.094 0.044 0.000 1.045 71 V CA 1.915 64.280 62.300 0.109 0.000 1.024 71 V CB -0.509 31.182 31.823 -0.219 0.000 0.651 71 V HN 0.103 nan 8.190 nan 0.000 0.449 72 D N 0.398 120.829 120.400 0.053 0.000 2.106 72 D HA -0.207 4.436 4.640 0.006 0.000 0.191 72 D C 2.099 178.404 176.300 0.008 0.000 0.997 72 D CA 1.761 55.779 54.000 0.031 0.000 0.834 72 D CB -0.208 40.616 40.800 0.041 0.000 0.956 72 D HN 0.370 nan 8.370 nan 0.000 0.448 73 A N 0.187 123.014 122.820 0.012 0.000 1.978 73 A HA -0.000 4.323 4.320 0.006 0.000 0.220 73 A C 2.328 179.893 177.584 -0.031 0.000 1.170 73 A CA 2.213 54.241 52.037 -0.014 0.000 0.636 73 A CB -0.983 18.004 19.000 -0.022 0.000 0.810 73 A HN 0.365 nan 8.150 nan 0.000 0.448 74 A N -0.676 122.138 122.820 -0.011 0.000 1.897 74 A HA 0.086 4.410 4.320 0.006 0.000 0.215 74 A C 2.212 179.762 177.584 -0.056 0.000 1.181 74 A CA 1.560 53.591 52.037 -0.010 0.000 0.620 74 A CB -0.806 18.252 19.000 0.097 0.000 0.821 74 A HN 0.355 nan 8.150 nan 0.000 0.443 75 V N 0.201 120.074 119.914 -0.067 0.000 2.295 75 V HA -0.271 3.852 4.120 0.006 0.000 0.246 75 V C 2.628 178.635 176.094 -0.145 0.000 1.049 75 V CA 2.256 64.472 62.300 -0.140 0.000 1.024 75 V CB -0.854 30.907 31.823 -0.103 0.000 0.648 75 V HN 0.513 nan 8.190 nan 0.000 0.447 76 R N 0.162 120.611 120.500 -0.085 0.000 2.096 76 R HA -0.104 4.240 4.340 0.006 0.000 0.235 76 R C 2.490 178.745 176.300 -0.075 0.000 1.127 76 R CA 1.413 57.471 56.100 -0.070 0.000 0.968 76 R CB -0.868 29.408 30.300 -0.041 0.000 0.861 76 R HN 0.605 nan 8.270 nan 0.000 0.440 77 G N 1.362 110.119 108.800 -0.072 0.000 2.440 77 G HA2 -0.250 3.713 3.960 0.006 0.000 0.218 77 G HA3 -0.250 3.713 3.960 0.006 0.000 0.218 77 G C 1.441 176.293 174.900 -0.079 0.000 1.154 77 G CA 0.734 45.794 45.100 -0.066 0.000 0.767 77 G HN 0.167 nan 8.290 nan 0.000 0.552 78 I N 0.369 120.867 120.570 -0.121 0.000 2.179 78 I HA -0.132 4.042 4.170 0.006 0.000 0.242 78 I C 2.629 178.659 176.117 -0.144 0.000 1.088 78 I CA 0.830 62.036 61.300 -0.157 0.000 1.357 78 I CB -0.161 37.650 38.000 -0.314 0.000 1.051 78 I HN 0.108 nan 8.210 nan 0.000 0.409 79 L N -0.048 121.078 121.223 -0.162 0.000 2.291 79 L HA -0.103 4.241 4.340 0.006 0.000 0.214 79 L C 2.368 179.206 176.870 -0.054 0.000 1.120 79 L CA 1.010 55.785 54.840 -0.108 0.000 0.799 79 L CB -0.426 41.571 42.059 -0.103 0.000 0.925 79 L HN 0.192 nan 8.230 nan 0.000 0.446 80 R N -0.805 119.664 120.500 -0.051 0.000 2.280 80 R HA 0.056 4.400 4.340 0.006 0.000 0.195 80 R C 0.762 177.047 176.300 -0.024 0.000 0.935 80 R CA -0.117 55.964 56.100 -0.032 0.000 1.033 80 R CB -0.020 30.262 30.300 -0.031 0.000 0.964 80 R HN 0.209 nan 8.270 nan 0.000 0.489 81 N N 0.762 119.446 118.700 -0.027 0.000 2.434 81 N HA 0.097 4.840 4.740 0.006 0.000 0.272 81 N C 0.356 175.865 175.510 -0.001 0.000 1.040 81 N CA 0.062 53.104 53.050 -0.014 0.000 0.956 81 N CB 1.702 40.181 38.487 -0.014 0.000 1.108 81 N HN 0.050 nan 8.380 nan 0.000 0.481 82 A N 4.718 127.539 122.820 0.003 0.000 2.015 82 A HA -0.076 4.248 4.320 0.006 0.000 0.219 82 A C 1.843 179.437 177.584 0.018 0.000 1.163 82 A CA 1.120 53.163 52.037 0.010 0.000 0.646 82 A CB -0.014 18.990 19.000 0.006 0.000 0.806 82 A HN 0.757 nan 8.150 nan 0.000 0.448 83 K N -0.451 119.961 120.400 0.019 0.000 2.186 83 K HA 0.156 4.480 4.320 0.006 0.000 0.202 83 K C 1.674 178.300 176.600 0.042 0.000 1.052 83 K CA 0.744 57.048 56.287 0.028 0.000 0.965 83 K CB -0.174 32.342 32.500 0.027 0.000 0.746 83 K HN 0.446 nan 8.250 nan 0.000 0.457 84 L N 0.959 122.206 121.223 0.041 0.000 2.102 84 L HA -0.029 4.314 4.340 0.006 0.000 0.202 84 L C 2.637 179.562 176.870 0.093 0.000 1.076 84 L CA 0.791 55.668 54.840 0.061 0.000 0.761 84 L CB -0.411 41.666 42.059 0.031 0.000 0.921 84 L HN 0.119 nan 8.230 nan 0.000 0.444 85 K N 0.687 121.123 120.400 0.060 0.000 2.001 85 K HA -0.182 4.141 4.320 0.006 0.000 0.214 85 K C -0.440 176.237 176.600 0.129 0.000 1.050 85 K CA 1.941 58.278 56.287 0.083 0.000 0.934 85 K CB -0.879 31.643 32.500 0.037 0.000 0.718 85 K HN 0.171 nan 8.250 nan 0.000 0.443 86 P HA -0.122 nan 4.420 nan 0.000 0.217 86 P C 1.592 178.947 177.300 0.092 0.000 1.150 86 P CA 1.142 64.289 63.100 0.079 0.000 0.832 86 P CB -0.052 31.678 31.700 0.050 0.000 0.787 87 V N -0.665 119.309 119.914 0.100 0.000 2.295 87 V HA -0.255 3.869 4.120 0.006 0.000 0.246 87 V C 2.644 178.821 176.094 0.138 0.000 1.049 87 V CA 1.806 64.167 62.300 0.102 0.000 1.024 87 V CB -1.633 30.244 31.823 0.090 0.000 0.648 87 V HN -0.026 nan 8.190 nan 0.000 0.447 88 Y N 1.508 121.843 120.300 0.058 0.000 2.165 88 Y HA -0.277 4.275 4.550 0.003 0.000 0.286 88 Y C 2.309 178.242 175.900 0.056 0.000 1.155 88 Y CA 2.165 60.303 58.100 0.063 0.000 1.164 88 Y CB -0.253 38.235 38.460 0.046 0.000 0.978 88 Y HN 0.305 nan 8.280 nan 0.000 0.513 89 D N -0.940 119.564 120.400 0.174 0.000 2.312 89 D HA -0.117 4.527 4.640 0.006 0.000 0.211 89 D C 2.299 178.609 176.300 0.016 0.000 0.964 89 D CA 1.296 55.350 54.000 0.090 0.000 0.877 89 D CB -0.271 40.605 40.800 0.127 0.000 0.924 89 D HN 0.502 nan 8.370 nan 0.000 0.515 90 S N -0.573 115.143 115.700 0.027 0.000 2.496 90 S HA 0.027 4.501 4.470 0.006 0.000 0.224 90 S C 1.047 175.671 174.600 0.041 0.000 0.996 90 S CA -0.181 58.041 58.200 0.036 0.000 0.927 90 S CB -0.125 63.106 63.200 0.052 0.000 0.774 90 S HN 0.093 nan 8.310 nan 0.000 0.524 91 L N 3.550 124.763 121.223 -0.017 0.000 2.439 91 L HA 0.249 4.593 4.340 0.006 0.000 0.269 91 L C 0.529 177.333 176.870 -0.110 0.000 1.179 91 L CA -0.660 54.160 54.840 -0.033 0.000 0.828 91 L CB 0.372 42.353 42.059 -0.130 0.000 1.106 91 L HN 0.439 nan 8.230 nan 0.000 0.467 92 D N 1.988 122.329 120.400 -0.098 0.000 2.371 92 D HA 0.052 4.695 4.640 0.006 0.000 0.242 92 D C 0.853 177.035 176.300 -0.198 0.000 1.218 92 D CA -0.022 53.901 54.000 -0.128 0.000 0.945 92 D CB 1.188 41.908 40.800 -0.134 0.000 1.137 92 D HN 0.581 nan 8.370 nan 0.000 0.464 93 A N 1.171 123.896 122.820 -0.160 0.000 1.884 93 A HA -0.189 4.134 4.320 0.006 0.000 0.219 93 A C 2.391 179.835 177.584 -0.233 0.000 1.197 93 A CA 2.246 54.192 52.037 -0.152 0.000 0.637 93 A CB -1.070 17.886 19.000 -0.074 0.000 0.827 93 A HN 0.474 nan 8.150 nan 0.000 0.450 94 V N -0.258 119.456 119.914 -0.332 0.000 2.295 94 V HA -0.264 3.859 4.120 0.006 0.000 0.246 94 V C 2.611 178.339 176.094 -0.610 0.000 1.049 94 V CA 2.284 64.224 62.300 -0.600 0.000 1.024 94 V CB -0.852 30.529 31.823 -0.737 0.000 0.648 94 V HN 0.524 nan 8.190 nan 0.000 0.447 95 R N -0.576 119.627 120.500 -0.494 0.000 2.115 95 R HA -0.016 4.328 4.340 0.006 0.000 0.230 95 R C 1.485 177.576 176.300 -0.348 0.000 1.111 95 R CA 0.432 56.249 56.100 -0.472 0.000 0.976 95 R CB -0.156 29.930 30.300 -0.356 0.000 0.870 95 R HN 0.501 nan 8.270 nan 0.000 0.445 99 A N 0.912 123.707 122.820 -0.041 0.000 1.865 99 A HA -0.013 4.311 4.320 0.006 0.000 0.217 99 A C 1.935 179.635 177.584 0.192 0.000 1.191 99 A CA 1.862 54.098 52.037 0.331 0.000 0.623 99 A CB -0.866 18.399 19.000 0.441 0.000 0.826 99 A HN 0.667 nan 8.150 nan 0.000 0.444 100 I N 0.171 120.834 120.570 0.154 0.000 2.208 100 I HA -0.302 3.872 4.170 0.006 0.000 0.245 100 I C 2.504 178.670 176.117 0.082 0.000 1.097 100 I CA 1.579 62.929 61.300 0.083 0.000 1.363 100 I CB -0.512 37.505 38.000 0.028 0.000 1.051 100 I HN 0.429 nan 8.210 nan 0.000 0.413 101 N N 1.082 119.809 118.700 0.046 0.000 2.120 101 N HA -0.258 4.486 4.740 0.006 0.000 0.188 101 N C 1.816 177.414 175.510 0.146 0.000 1.024 101 N CA 1.748 54.845 53.050 0.078 0.000 0.852 101 N CB -0.085 38.431 38.487 0.048 0.000 1.003 101 N HN 0.457 nan 8.380 nan 0.000 0.424 102 E N -0.124 120.131 120.200 0.091 0.000 2.072 102 E HA -0.098 4.256 4.350 0.006 0.000 0.191 102 E C 1.919 178.397 176.600 -0.204 0.000 0.985 102 E CA 0.966 57.289 56.400 -0.128 0.000 0.801 102 E CB 0.154 29.790 29.700 -0.107 0.000 0.750 102 E HN 0.123 nan 8.360 nan 0.000 0.452 103 V N 0.854 120.739 119.914 -0.048 0.000 2.427 103 V HA -0.216 3.907 4.120 0.006 0.000 0.248 103 V C 2.067 178.171 176.094 0.015 0.000 1.051 103 V CA 1.762 64.039 62.300 -0.038 0.000 1.048 103 V CB -0.637 31.182 31.823 -0.006 0.000 0.666 103 V HN 0.344 nan 8.190 nan 0.000 0.456 104 F N 0.934 120.858 119.950 -0.045 0.000 2.095 104 F HA -0.235 4.296 4.527 0.005 0.000 0.298 104 F C 2.521 178.329 175.800 0.014 0.000 1.104 104 F CA 2.031 60.034 58.000 0.005 0.000 1.232 104 F CB -0.203 38.828 39.000 0.052 0.000 0.987 104 F HN 0.172 nan 8.300 nan 0.000 0.475 105 Q N -0.666 119.307 119.800 0.288 0.000 2.020 105 Q HA -0.138 4.206 4.340 0.006 0.000 0.198 105 Q C 2.215 178.208 176.000 -0.012 0.000 0.974 105 Q CA 1.706 57.631 55.803 0.203 0.000 0.829 105 Q CB -0.176 28.749 28.738 0.312 0.000 0.894 105 Q HN 0.457 nan 8.270 nan 0.000 0.433 106 M N -0.489 118.992 119.600 -0.199 0.000 2.510 106 M HA 0.165 4.648 4.480 0.006 0.000 0.256 106 M C 0.522 176.748 176.300 -0.125 0.000 1.132 106 M CA 0.486 55.649 55.300 -0.229 0.000 1.105 106 M CB 0.744 33.081 32.600 -0.439 0.000 1.375 106 M HN 0.277 nan 8.290 nan 0.000 0.477 107 G N 0.372 109.099 108.800 -0.121 0.000 2.731 107 G HA2 -0.180 3.784 3.960 0.006 0.000 0.686 107 G HA3 -0.180 3.784 3.960 0.006 0.000 0.686 107 G C 0.164 175.020 174.900 -0.073 0.000 1.395 107 G CA -0.509 44.529 45.100 -0.102 0.000 0.870 107 G HN 0.018 nan 8.290 nan 0.000 0.591 108 V N 1.343 121.221 119.914 -0.061 0.000 2.332 108 V HA -0.225 3.899 4.120 0.006 0.000 0.248 108 V C 3.119 179.204 176.094 -0.016 0.000 1.055 108 V CA 3.259 65.536 62.300 -0.037 0.000 1.038 108 V CB -1.013 30.787 31.823 -0.039 0.000 0.651 108 V HN 0.998 nan 8.190 nan 0.000 0.450 109 T N 0.059 114.600 114.554 -0.021 0.000 2.737 109 T HA -0.103 4.250 4.350 0.006 0.000 0.265 109 T C 1.905 176.613 174.700 0.014 0.000 1.038 109 T CA 1.487 63.582 62.100 -0.009 0.000 1.144 109 T CB -0.688 68.169 68.868 -0.020 0.000 0.866 109 T HN 0.617 nan 8.240 nan 0.000 0.434 110 G N 1.004 109.817 108.800 0.021 0.000 2.418 110 G HA2 -0.163 3.800 3.960 0.006 0.000 0.217 110 G HA3 -0.163 3.800 3.960 0.006 0.000 0.217 110 G C 1.674 176.691 174.900 0.195 0.000 1.158 110 G CA 0.901 46.046 45.100 0.075 0.000 0.771 110 G HN 0.449 nan 8.290 nan 0.000 0.545 111 V N 1.359 121.358 119.914 0.142 0.000 2.453 111 V HA -0.010 4.114 4.120 0.006 0.000 0.247 111 V C 3.252 179.495 176.094 0.247 0.000 1.048 111 V CA 1.652 64.075 62.300 0.205 0.000 1.049 111 V CB -0.673 31.149 31.823 -0.002 0.000 0.672 111 V HN 0.444 nan 8.190 nan 0.000 0.457 112 A N 0.768 123.658 122.820 0.117 0.000 2.070 112 A HA -0.070 4.253 4.320 0.006 0.000 0.220 112 A C 2.301 179.927 177.584 0.070 0.000 1.159 112 A CA 1.664 53.749 52.037 0.079 0.000 0.656 112 A CB -0.922 18.099 19.000 0.034 0.000 0.800 112 A HN 0.544 nan 8.150 nan 0.000 0.453 113 G N -1.456 107.371 108.800 0.046 0.000 2.484 113 G HA2 0.020 3.984 3.960 0.006 0.000 0.218 113 G HA3 0.020 3.984 3.960 0.006 0.000 0.218 113 G C 0.468 175.287 174.900 -0.135 0.000 1.130 113 G CA 0.004 45.059 45.100 -0.075 0.000 0.784 113 G HN 0.415 nan 8.290 nan 0.000 0.543 114 F N 2.538 122.486 119.950 -0.003 0.000 2.651 114 F HA 0.166 4.697 4.527 0.006 0.000 0.367 114 F C 1.994 177.787 175.800 -0.012 0.000 1.225 114 F CA -0.015 57.983 58.000 -0.003 0.000 1.310 114 F CB -0.420 38.576 39.000 -0.005 0.000 1.724 114 F HN -0.077 nan 8.300 nan 0.000 0.662 115 T N -0.574 114.019 114.554 0.066 0.000 2.665 115 T HA -0.247 4.106 4.350 0.006 0.000 0.268 115 T C 1.938 176.666 174.700 0.048 0.000 1.035 115 T CA 1.744 63.870 62.100 0.043 0.000 1.151 115 T CB -0.111 68.760 68.868 0.005 0.000 0.862 115 T HN 0.346 nan 8.240 nan 0.000 0.438 116 N N 0.461 119.192 118.700 0.053 0.000 2.135 116 N HA -0.000 4.743 4.740 0.006 0.000 0.186 116 N C 1.915 177.449 175.510 0.041 0.000 1.027 116 N CA 0.513 53.586 53.050 0.038 0.000 0.849 116 N CB -0.732 37.775 38.487 0.033 0.000 1.002 116 N HN 0.124 nan 8.380 nan 0.000 0.425 117 V N 1.372 121.337 119.914 0.084 0.000 2.324 117 V HA -0.218 3.905 4.120 0.006 0.000 0.250 117 V C 2.202 178.287 176.094 -0.015 0.000 1.060 117 V CA 1.321 63.640 62.300 0.032 0.000 1.042 117 V CB -0.563 31.290 31.823 0.051 0.000 0.650 117 V HN 0.300 nan 8.190 nan 0.000 0.450 118 L N -0.577 120.662 121.223 0.026 0.000 2.046 118 L HA -0.216 4.128 4.340 0.006 0.000 0.208 118 L C 2.721 179.592 176.870 0.002 0.000 1.077 118 L CA 2.084 56.933 54.840 0.015 0.000 0.747 118 L CB -0.598 41.488 42.059 0.046 0.000 0.896 118 L HN 0.277 nan 8.230 nan 0.000 0.432 119 R N 0.133 120.633 120.500 -0.001 0.000 2.075 119 R HA -0.137 4.207 4.340 0.006 0.000 0.232 119 R C 2.367 178.637 176.300 -0.050 0.000 1.126 119 R CA 1.329 57.417 56.100 -0.020 0.000 0.963 119 R CB -0.131 30.160 30.300 -0.015 0.000 0.858 119 R HN 0.228 nan 8.270 nan 0.000 0.435 120 M N 0.414 119.982 119.600 -0.052 0.000 2.117 120 M HA -0.186 4.297 4.480 0.006 0.000 0.262 120 M C 2.197 178.417 176.300 -0.135 0.000 1.065 120 M CA 1.604 56.850 55.300 -0.089 0.000 1.114 120 M CB -0.166 32.399 32.600 -0.059 0.000 1.361 120 M HN 0.213 nan 8.290 nan 0.000 0.408 121 L N -0.588 120.596 121.223 -0.065 0.000 2.046 121 L HA -0.237 4.106 4.340 0.006 0.000 0.208 121 L C 2.643 179.493 176.870 -0.034 0.000 1.077 121 L CA 1.401 56.254 54.840 0.022 0.000 0.747 121 L CB -0.588 41.508 42.059 0.062 0.000 0.896 121 L HN 0.414 nan 8.230 nan 0.000 0.432 122 Q N -0.240 119.538 119.800 -0.037 0.000 2.172 122 Q HA -0.205 4.139 4.340 0.006 0.000 0.200 122 Q C 1.841 177.778 176.000 -0.106 0.000 0.964 122 Q CA 1.144 56.927 55.803 -0.032 0.000 0.855 122 Q CB 0.187 28.920 28.738 -0.008 0.000 0.918 122 Q HN 0.557 nan 8.270 nan 0.000 0.444 123 Q N -0.125 119.578 119.800 -0.161 0.000 2.403 123 Q HA 0.025 4.369 4.340 0.006 0.000 0.203 123 Q C -0.480 175.303 176.000 -0.362 0.000 0.932 123 Q CA 0.120 55.804 55.803 -0.199 0.000 0.945 123 Q CB 0.427 29.072 28.738 -0.155 0.000 1.045 123 Q HN 0.165 nan 8.270 nan 0.000 0.511 124 K N 0.486 120.525 120.400 -0.603 0.000 3.117 124 K HA -0.190 4.134 4.320 0.006 0.000 0.269 124 K C -0.745 175.045 176.600 -1.349 0.000 1.098 124 K CA 0.473 55.947 56.287 -1.356 0.000 0.785 124 K CB -1.192 30.801 32.500 -0.844 0.000 1.242 124 K HN 0.276 nan 8.250 nan 0.000 0.491 125 R N 0.317 120.345 120.500 -0.787 0.000 3.235 125 R HA 0.080 4.424 4.340 0.006 0.000 0.232 125 R C 0.690 176.848 176.300 -0.237 0.000 1.475 125 R CA -0.233 55.605 56.100 -0.436 0.000 1.405 125 R CB -0.176 29.986 30.300 -0.230 0.000 1.266 125 R HN 0.312 nan 8.270 nan 0.000 0.650 126 W N 0.676 121.968 121.300 -0.013 0.000 2.358 126 W HA -0.156 4.508 4.660 0.006 0.000 0.303 126 W C 1.309 177.823 176.519 -0.009 0.000 1.208 126 W CA 0.099 57.442 57.345 -0.004 0.000 1.274 126 W CB 0.019 29.487 29.460 0.012 0.000 1.138 126 W HN 0.364 nan 8.180 nan 0.000 0.515 127 D N 0.625 121.138 120.400 0.188 0.000 2.092 127 D HA -0.188 4.456 4.640 0.006 0.000 0.193 127 D C 1.776 178.110 176.300 0.055 0.000 0.994 127 D CA 1.684 55.745 54.000 0.101 0.000 0.828 127 D CB -0.677 40.160 40.800 0.061 0.000 0.963 127 D HN 0.263 nan 8.370 nan 0.000 0.450 128 E N 0.357 120.572 120.200 0.025 0.000 2.077 128 E HA -0.128 4.226 4.350 0.006 0.000 0.193 128 E C 2.072 178.677 176.600 0.009 0.000 0.989 128 E CA 1.025 57.429 56.400 0.006 0.000 0.800 128 E CB -0.081 29.610 29.700 -0.016 0.000 0.746 128 E HN 0.216 nan 8.360 nan 0.000 0.452 129 A N 1.365 124.195 122.820 0.017 0.000 1.902 129 A HA -0.107 4.217 4.320 0.006 0.000 0.217 129 A C 2.376 179.948 177.584 -0.020 0.000 1.181 129 A CA 1.638 53.671 52.037 -0.007 0.000 0.623 129 A CB -0.601 18.396 19.000 -0.005 0.000 0.818 129 A HN 0.297 nan 8.150 nan 0.000 0.443 130 A N -0.558 122.277 122.820 0.025 0.000 1.930 130 A HA 0.045 4.368 4.320 0.006 0.000 0.217 130 A C 2.206 179.757 177.584 -0.054 0.000 1.175 130 A CA 1.703 53.743 52.037 0.005 0.000 0.627 130 A CB -0.807 18.221 19.000 0.046 0.000 0.815 130 A HN 0.377 nan 8.150 nan 0.000 0.443 131 V N 0.885 120.782 119.914 -0.028 0.000 2.307 131 V HA -0.285 3.838 4.120 0.006 0.000 0.245 131 V C 2.174 178.252 176.094 -0.028 0.000 1.045 131 V CA 2.183 64.461 62.300 -0.036 0.000 1.024 131 V CB -1.081 30.737 31.823 -0.009 0.000 0.651 131 V HN 0.620 nan 8.190 nan 0.000 0.449 132 N N 0.009 118.710 118.700 0.002 0.000 2.188 132 N HA -0.084 4.659 4.740 0.006 0.000 0.184 132 N C 1.874 177.433 175.510 0.082 0.000 1.018 132 N CA 1.076 54.157 53.050 0.052 0.000 0.858 132 N CB -0.123 38.406 38.487 0.070 0.000 0.989 132 N HN 0.379 nan 8.380 nan 0.000 0.426 133 L N 0.740 121.964 121.223 0.002 0.000 2.201 133 L HA -0.051 4.293 4.340 0.006 0.000 0.212 133 L C 2.271 179.094 176.870 -0.077 0.000 1.105 133 L CA 0.379 55.208 54.840 -0.019 0.000 0.775 133 L CB -0.273 41.753 42.059 -0.055 0.000 0.913 133 L HN 0.172 nan 8.230 nan 0.000 0.440 134 A N -0.511 122.170 122.820 -0.232 0.000 2.206 134 A HA -0.095 4.228 4.320 0.006 0.000 0.211 134 A C 2.030 179.561 177.584 -0.088 0.000 1.158 134 A CA 0.821 52.542 52.037 -0.528 0.000 0.761 134 A CB -0.161 18.501 19.000 -0.564 0.000 0.801 134 A HN 0.307 nan 8.150 nan 0.000 0.473 135 K N 0.699 121.129 120.400 0.049 0.000 2.367 135 K HA 0.066 4.390 4.320 0.006 0.000 0.194 135 K C 0.639 177.367 176.600 0.214 0.000 1.027 135 K CA 0.429 56.794 56.287 0.131 0.000 1.075 135 K CB 0.306 32.867 32.500 0.102 0.000 0.845 135 K HN 0.535 nan 8.250 nan 0.000 0.529 136 S N 0.788 116.672 115.700 0.306 0.000 2.573 136 S HA 0.033 4.506 4.470 0.006 0.000 0.277 136 S C 1.054 175.874 174.600 0.366 0.000 1.346 136 S CA -0.502 57.972 58.200 0.457 0.000 1.034 136 S CB 1.515 65.122 63.200 0.678 0.000 0.879 136 S HN 0.223 nan 8.310 nan 0.000 0.528 137 R N 0.480 121.183 120.500 0.338 0.000 2.120 137 R HA -0.124 4.219 4.340 0.006 0.000 0.234 137 R C 1.925 178.409 176.300 0.308 0.000 1.123 137 R CA 1.545 57.796 56.100 0.253 0.000 0.975 137 R CB -0.442 29.976 30.300 0.196 0.000 0.866 137 R HN 0.913 nan 8.270 nan 0.000 0.446 138 W N 0.746 122.178 121.300 0.221 0.000 2.317 138 W HA -0.307 4.356 4.660 0.006 0.000 0.318 138 W C 1.825 178.453 176.519 0.183 0.000 1.227 138 W CA 1.804 59.267 57.345 0.196 0.000 1.269 138 W CB -1.120 28.470 29.460 0.217 0.000 1.155 138 W HN 0.132 nan 8.180 nan 0.000 0.484 139 Y N 1.985 122.190 120.300 -0.158 0.000 2.114 139 Y HA -0.253 4.301 4.550 0.006 0.000 0.284 139 Y C 2.344 178.138 175.900 -0.177 0.000 1.143 139 Y CA 2.661 60.533 58.100 -0.380 0.000 1.135 139 Y CB -1.085 37.220 38.460 -0.258 0.000 0.980 139 Y HN -0.086 nan 8.280 nan 0.000 0.499 140 N N 0.105 118.787 118.700 -0.030 0.000 2.443 140 N HA -0.154 4.589 4.740 0.006 0.000 0.184 140 N C 1.456 176.898 175.510 -0.113 0.000 1.037 140 N CA 1.400 54.400 53.050 -0.084 0.000 0.896 140 N CB -0.160 38.355 38.487 0.047 0.000 0.959 140 N HN 0.631 nan 8.380 nan 0.000 0.442 141 Q N -1.356 118.397 119.800 -0.077 0.000 2.394 141 Q HA 0.197 4.541 4.340 0.006 0.000 0.218 141 Q C 0.075 176.024 176.000 -0.086 0.000 0.907 141 Q CA 0.411 56.182 55.803 -0.053 0.000 0.919 141 Q CB 0.833 29.582 28.738 0.019 0.000 1.051 141 Q HN 0.231 nan 8.270 nan 0.000 0.538 142 c N 2.858 121.376 118.600 -0.137 0.000 2.878 142 c HA 0.262 4.835 4.570 0.006 0.000 0.313 142 c C -1.313 172.587 174.090 -0.317 0.000 1.397 142 c CA -1.240 55.004 56.329 -0.142 0.000 1.636 142 c CB -0.057 42.447 42.510 -0.010 0.000 2.075 142 c HN 0.330 nan 8.230 nan 0.000 0.518 143 P HA -0.103 nan 4.420 nan 0.000 0.215 143 P C 0.529 177.614 177.300 -0.359 0.000 1.157 143 P CA 1.740 64.494 63.100 -0.576 0.000 0.859 143 P CB 0.427 31.852 31.700 -0.457 0.000 0.786 144 D N -1.606 118.679 120.400 -0.192 0.000 2.349 144 D HA 0.011 4.654 4.640 0.006 0.000 0.215 144 D C 2.023 178.295 176.300 -0.048 0.000 1.016 144 D CA 0.253 54.191 54.000 -0.104 0.000 0.870 144 D CB -0.183 40.574 40.800 -0.072 0.000 0.917 144 D HN -0.084 nan 8.370 nan 0.000 0.524 145 R N 0.100 120.577 120.500 -0.038 0.000 2.153 145 R HA 0.220 4.564 4.340 0.006 0.000 0.218 145 R C 1.622 177.971 176.300 0.082 0.000 1.072 145 R CA 0.811 56.953 56.100 0.070 0.000 0.990 145 R CB 0.061 30.444 30.300 0.138 0.000 0.889 145 R HN 0.119 nan 8.270 nan 0.000 0.452 146 A N 0.136 122.877 122.820 -0.132 0.000 2.167 146 A HA 0.044 4.368 4.320 0.006 0.000 0.208 146 A C 1.638 179.183 177.584 -0.066 0.000 1.198 146 A CA 0.313 52.155 52.037 -0.326 0.000 0.863 146 A CB -0.036 18.244 19.000 -1.200 0.000 0.904 146 A HN 0.303 nan 8.150 nan 0.000 0.484 147 K N 0.480 120.904 120.400 0.040 0.000 2.032 147 K HA -0.138 4.186 4.320 0.006 0.000 0.209 147 K C 1.807 178.426 176.600 0.032 0.000 1.048 147 K CA 1.678 58.053 56.287 0.147 0.000 0.927 147 K CB -0.366 32.189 32.500 0.092 0.000 0.712 147 K HN 0.312 nan 8.250 nan 0.000 0.441 148 R N 0.852 121.332 120.500 -0.033 0.000 2.148 148 R HA -0.015 4.329 4.340 0.006 0.000 0.227 148 R C 2.316 178.643 176.300 0.046 0.000 1.103 148 R CA 1.132 57.157 56.100 -0.126 0.000 0.983 148 R CB -0.341 29.652 30.300 -0.512 0.000 0.874 148 R HN 0.073 nan 8.270 nan 0.000 0.451 149 V N 1.174 121.176 119.914 0.146 0.000 2.358 149 V HA -0.203 3.920 4.120 0.006 0.000 0.246 149 V C 2.208 178.383 176.094 0.136 0.000 1.047 149 V CA 1.586 63.989 62.300 0.171 0.000 1.035 149 V CB -0.354 31.687 31.823 0.364 0.000 0.658 149 V HN 0.250 nan 8.190 nan 0.000 0.452 150 I N 0.256 120.923 120.570 0.161 0.000 2.252 150 I HA -0.211 3.963 4.170 0.006 0.000 0.245 150 I C 2.539 178.713 176.117 0.095 0.000 1.102 150 I CA 1.735 63.132 61.300 0.162 0.000 1.385 150 I CB -0.568 37.393 38.000 -0.064 0.000 1.064 150 I HN 0.321 nan 8.210 nan 0.000 0.414 151 T N -0.140 114.429 114.554 0.025 0.000 2.788 151 T HA -0.155 4.198 4.350 0.006 0.000 0.268 151 T C 1.892 176.574 174.700 -0.029 0.000 1.044 151 T CA 1.901 63.999 62.100 -0.003 0.000 1.139 151 T CB -0.361 68.493 68.868 -0.022 0.000 0.867 151 T HN 0.351 nan 8.240 nan 0.000 0.454 152 T N 1.742 116.262 114.554 -0.058 0.000 2.746 152 T HA -0.042 4.311 4.350 0.006 0.000 0.267 152 T C 1.554 176.091 174.700 -0.271 0.000 1.039 152 T CA 0.996 62.980 62.100 -0.192 0.000 1.142 152 T CB -0.497 68.219 68.868 -0.255 0.000 0.866 152 T HN 0.254 nan 8.240 nan 0.000 0.444 153 F N 1.319 121.183 119.950 -0.144 0.000 2.171 153 F HA 0.027 4.558 4.527 0.006 0.000 0.300 153 F C 2.560 178.228 175.800 -0.221 0.000 1.090 153 F CA 0.763 58.652 58.000 -0.186 0.000 1.293 153 F CB -0.368 38.603 39.000 -0.047 0.000 1.013 153 F HN -0.003 nan 8.300 nan 0.000 0.486 154 R N -0.069 120.478 120.500 0.078 0.000 2.062 154 R HA -0.129 4.214 4.340 0.006 0.000 0.229 154 R C 2.219 178.472 176.300 -0.078 0.000 1.128 154 R CA 2.048 58.184 56.100 0.060 0.000 0.960 154 R CB -0.420 29.921 30.300 0.068 0.000 0.855 154 R HN 0.412 nan 8.270 nan 0.000 0.432 155 T N -3.979 110.495 114.554 -0.133 0.000 3.010 155 T HA 0.148 4.501 4.350 0.006 0.000 0.252 155 T C 1.392 175.933 174.700 -0.266 0.000 1.047 155 T CA 0.680 62.692 62.100 -0.146 0.000 1.140 155 T CB 0.210 69.022 68.868 -0.093 0.000 0.885 155 T HN 0.398 nan 8.240 nan 0.000 0.464 156 G N 1.907 110.484 108.800 -0.371 0.000 2.160 156 G HA2 -0.216 3.748 3.960 0.006 0.000 0.251 156 G HA3 -0.216 3.748 3.960 0.006 0.000 0.251 156 G C 0.239 174.923 174.900 -0.361 0.000 1.008 156 G CA 0.816 45.646 45.100 -0.450 0.000 0.724 156 G HN 1.230 nan 8.290 nan 0.000 0.514 157 T N -4.624 109.760 114.554 -0.284 0.000 2.926 157 T HA 0.577 4.930 4.350 0.006 0.000 0.289 157 T C 0.582 175.168 174.700 -0.190 0.000 1.054 157 T CA -0.462 61.513 62.100 -0.208 0.000 1.015 157 T CB 1.437 70.269 68.868 -0.059 0.000 1.167 157 T HN 0.262 nan 8.240 nan 0.000 0.526 158 W N 0.102 121.394 121.300 -0.013 0.000 3.345 158 W HA 0.206 4.868 4.660 0.003 0.000 0.282 158 W C 1.001 177.573 176.519 0.089 0.000 1.302 158 W CA -0.525 56.846 57.345 0.043 0.000 1.724 158 W CB 0.203 29.669 29.460 0.009 0.000 1.104 158 W HN 0.748 nan 8.180 nan 0.000 0.694 159 D N 0.477 121.017 120.400 0.234 0.000 2.182 159 D HA -0.179 4.464 4.640 0.006 0.000 0.201 159 D C 2.231 178.596 176.300 0.107 0.000 0.986 159 D CA 1.474 55.561 54.000 0.144 0.000 0.847 159 D CB -0.466 40.377 40.800 0.071 0.000 0.942 159 D HN 0.152 nan 8.370 nan 0.000 0.467 160 A N -0.410 122.465 122.820 0.091 0.000 2.070 160 A HA -0.163 4.161 4.320 0.006 0.000 0.220 160 A C 1.301 178.766 177.584 -0.199 0.000 1.159 160 A CA 0.894 52.890 52.037 -0.069 0.000 0.656 160 A CB -0.617 18.296 19.000 -0.144 0.000 0.800 160 A HN 0.290 nan 8.150 nan 0.000 0.453 161 Y N -0.355 120.020 120.300 0.124 0.000 2.458 161 Y HA 0.201 4.755 4.550 0.008 0.000 0.256 161 Y C 1.208 177.130 175.900 0.037 0.000 1.159 161 Y CA -0.028 58.128 58.100 0.093 0.000 1.261 161 Y CB 0.183 38.729 38.460 0.143 0.000 1.119 161 Y HN 0.189 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.484 120.400 0.141 0.000 2.780 162 K HA 0.000 4.324 4.320 0.006 0.000 0.191 162 K CA 0.000 56.335 56.287 0.080 0.000 0.838 162 K CB 0.000 32.547 32.500 0.078 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543