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 1wrn_1_C DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEX XXXTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.808 174.700 0.180 0.000 1.109 2 T CA 0.000 62.209 62.100 0.183 0.000 1.349 2 T CB 0.000 68.927 68.868 0.099 0.000 0.612 3 L N 2.812 124.036 121.223 0.002 0.000 2.485 3 L HA 0.263 4.603 4.340 -0.001 0.000 0.275 3 L C 0.697 177.539 176.870 -0.046 0.000 1.207 3 L CA -0.287 54.434 54.840 -0.198 0.000 0.855 3 L CB 0.118 42.018 42.059 -0.266 0.000 1.114 3 L HN 0.677 nan 8.230 nan 0.000 0.485 4 H N 2.527 121.529 119.070 -0.113 0.000 2.761 4 H HA 0.181 4.736 4.556 -0.001 0.000 0.284 4 H C 1.004 176.311 175.328 -0.036 0.000 1.105 4 H CA 0.398 56.422 56.048 -0.040 0.000 1.352 4 H CB 0.980 30.735 29.762 -0.010 0.000 1.423 4 H HN 0.655 nan 8.280 nan 0.000 0.464 5 K N 3.590 123.839 120.400 -0.251 0.000 2.184 5 K HA -0.279 4.040 4.320 -0.001 0.000 0.210 5 K C 1.487 178.041 176.600 -0.078 0.000 1.048 5 K CA 2.416 58.602 56.287 -0.168 0.000 0.931 5 K CB -0.720 31.665 32.500 -0.191 0.000 0.718 5 K HN 0.893 nan 8.250 nan 0.000 0.465 6 E N -0.656 119.521 120.200 -0.038 0.000 2.489 6 E HA -0.012 4.337 4.350 -0.001 0.000 0.193 6 E C 0.792 177.539 176.600 0.244 0.000 1.057 6 E CA 0.427 56.907 56.400 0.134 0.000 0.866 6 E CB 0.215 30.029 29.700 0.191 0.000 0.916 6 E HN 0.776 nan 8.360 nan 0.000 0.500 7 R N 0.465 121.136 120.500 0.285 0.000 2.711 7 R HA 0.328 4.667 4.340 -0.001 0.000 0.350 7 R C -0.487 175.950 176.300 0.228 0.000 1.146 7 R CA -0.435 55.885 56.100 0.366 0.000 1.190 7 R CB 0.033 30.589 30.300 0.428 0.000 1.312 7 R HN -0.191 nan 8.270 nan 0.000 0.635 8 R N 1.286 121.815 120.500 0.049 0.000 2.429 8 R HA 0.155 4.495 4.340 -0.001 0.000 0.302 8 R C 1.288 177.509 176.300 -0.133 0.000 1.268 8 R CA -0.135 55.925 56.100 -0.068 0.000 1.090 8 R CB 0.504 30.752 30.300 -0.086 0.000 1.102 8 R HN 0.417 nan 8.270 nan 0.000 0.522 9 I N 2.076 122.547 120.570 -0.165 0.000 2.236 9 I HA -0.279 3.890 4.170 -0.001 0.000 0.249 9 I C 1.829 177.803 176.117 -0.238 0.000 1.102 9 I CA 1.931 63.015 61.300 -0.359 0.000 1.365 9 I CB -0.006 37.872 38.000 -0.203 0.000 1.051 9 I HN 0.747 nan 8.210 nan 0.000 0.420 10 G N 0.404 109.127 108.800 -0.128 0.000 2.434 10 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.214 10 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.214 10 G C 1.714 176.571 174.900 -0.072 0.000 1.202 10 G CA 0.856 45.916 45.100 -0.067 0.000 0.788 10 G HN 0.408 nan 8.290 nan 0.000 0.539 11 R N 0.096 120.542 120.500 -0.090 0.000 2.103 11 R HA -0.027 4.312 4.340 -0.001 0.000 0.242 11 R C 2.562 178.806 176.300 -0.095 0.000 1.142 11 R CA 1.403 57.453 56.100 -0.084 0.000 0.960 11 R CB -0.401 29.848 30.300 -0.084 0.000 0.858 11 R HN 0.411 nan 8.270 nan 0.000 0.439 12 L N 0.542 121.674 121.223 -0.152 0.000 2.056 12 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 12 L C 2.689 179.455 176.870 -0.173 0.000 1.078 12 L CA 1.523 56.248 54.840 -0.193 0.000 0.749 12 L CB -0.578 41.273 42.059 -0.347 0.000 0.901 12 L HN 0.377 nan 8.230 nan 0.000 0.433 13 S N -0.783 114.815 115.700 -0.171 0.000 2.419 13 S HA -0.107 4.362 4.470 -0.001 0.000 0.233 13 S C 1.857 176.450 174.600 -0.012 0.000 1.016 13 S CA 1.010 59.151 58.200 -0.099 0.000 0.974 13 S CB -0.614 62.546 63.200 -0.067 0.000 0.786 13 S HN 0.173 nan 8.310 nan 0.000 0.492 14 V N 1.978 121.912 119.914 0.033 0.000 2.302 14 V HA 0.011 4.131 4.120 -0.001 0.000 0.243 14 V C 2.524 178.647 176.094 0.048 0.000 1.036 14 V CA 1.464 63.850 62.300 0.142 0.000 1.020 14 V CB -0.834 31.101 31.823 0.185 0.000 0.657 14 V HN 0.424 nan 8.190 nan 0.000 0.453 15 L N -0.369 120.846 121.223 -0.013 0.000 2.129 15 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 15 L C 2.424 179.266 176.870 -0.047 0.000 1.087 15 L CA 1.434 56.250 54.840 -0.040 0.000 0.757 15 L CB -0.607 41.421 42.059 -0.052 0.000 0.896 15 L HN 0.360 nan 8.230 nan 0.000 0.434 16 L N -0.815 120.377 121.223 -0.051 0.000 2.109 16 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 16 L C 2.220 179.057 176.870 -0.055 0.000 1.086 16 L CA 1.432 56.239 54.840 -0.056 0.000 0.760 16 L CB -0.290 41.728 42.059 -0.068 0.000 0.910 16 L HN 0.078 nan 8.230 nan 0.000 0.437 17 L N -0.962 120.234 121.223 -0.046 0.000 2.093 17 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 17 L C 2.138 178.946 176.870 -0.104 0.000 1.085 17 L CA 1.722 56.527 54.840 -0.058 0.000 0.755 17 L CB -0.385 41.650 42.059 -0.040 0.000 0.904 17 L HN 0.279 nan 8.230 nan 0.000 0.435 18 L N -1.230 119.910 121.223 -0.138 0.000 2.162 18 L HA -0.008 4.332 4.340 -0.001 0.000 0.205 18 L C 0.386 177.170 176.870 -0.144 0.000 1.086 18 L CA -0.032 54.666 54.840 -0.236 0.000 0.778 18 L CB -0.581 41.335 42.059 -0.238 0.000 0.928 18 L HN 0.195 nan 8.230 nan 0.000 0.446 19 N N 1.059 119.704 118.700 -0.092 0.000 2.497 19 N HA 0.054 4.794 4.740 -0.001 0.000 0.268 19 N C -0.009 175.471 175.510 -0.050 0.000 1.171 19 N CA 0.064 53.076 53.050 -0.064 0.000 0.948 19 N CB 0.482 38.939 38.487 -0.050 0.000 1.069 19 N HN 0.087 nan 8.380 nan 0.000 0.460 26 Q N 2.169 121.968 119.800 -0.000 0.000 2.311 26 Q HA 0.074 4.413 4.340 -0.001 0.000 0.203 26 Q C 2.221 178.228 176.000 0.011 0.000 0.954 26 Q CA 1.703 57.507 55.803 0.001 0.000 0.885 26 Q CB -0.434 28.296 28.738 -0.014 0.000 0.963 26 Q HN 0.707 nan 8.270 nan 0.000 0.471 27 V N 1.071 120.991 119.914 0.010 0.000 2.307 27 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 27 V C 2.941 179.062 176.094 0.046 0.000 1.045 27 V CA 2.296 64.610 62.300 0.024 0.000 1.024 27 V CB -0.977 30.854 31.823 0.013 0.000 0.651 27 V HN 0.838 nan 8.190 nan 0.000 0.449 28 E N 0.396 120.617 120.200 0.035 0.000 2.038 28 E HA -0.333 4.017 4.350 -0.001 0.000 0.195 28 E C 2.215 178.847 176.600 0.053 0.000 1.000 28 E CA 2.547 58.970 56.400 0.039 0.000 0.803 28 E CB -1.193 28.523 29.700 0.027 0.000 0.750 28 E HN 0.793 nan 8.360 nan 0.000 0.448 29 E N 0.561 120.791 120.200 0.050 0.000 2.058 29 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 29 E C 2.274 178.938 176.600 0.107 0.000 0.997 29 E CA 1.441 57.879 56.400 0.063 0.000 0.801 29 E CB -0.822 28.908 29.700 0.050 0.000 0.746 29 E HN 0.583 nan 8.360 nan 0.000 0.450 30 L N 0.111 121.409 121.223 0.124 0.000 2.046 30 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 30 L C 2.813 179.848 176.870 0.276 0.000 1.077 30 L CA 1.851 56.832 54.840 0.236 0.000 0.747 30 L CB -0.336 41.808 42.059 0.141 0.000 0.896 30 L HN 0.411 nan 8.230 nan 0.000 0.432 31 E N -0.388 119.913 120.200 0.169 0.000 2.150 31 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 31 E C 2.273 178.924 176.600 0.085 0.000 0.985 31 E CA 0.541 57.020 56.400 0.132 0.000 0.814 31 E CB 0.025 29.779 29.700 0.090 0.000 0.752 31 E HN 0.238 nan 8.360 nan 0.000 0.466 32 R N 1.344 121.889 120.500 0.076 0.000 2.096 32 R HA -0.048 4.291 4.340 -0.001 0.000 0.235 32 R C 0.291 176.610 176.300 0.032 0.000 1.127 32 R CA 1.026 57.154 56.100 0.046 0.000 0.968 32 R CB -0.372 29.955 30.300 0.045 0.000 0.861 32 R HN 0.139 nan 8.270 nan 0.000 0.440 33 D N -2.183 118.253 120.400 0.060 0.000 2.433 33 D HA 0.195 4.835 4.640 -0.001 0.000 0.255 33 D C 0.986 177.226 176.300 -0.099 0.000 1.226 33 D CA 0.473 54.470 54.000 -0.005 0.000 1.015 33 D CB 0.245 41.091 40.800 0.077 0.000 1.091 33 D HN 0.194 nan 8.370 nan 0.000 0.527 34 G N -0.527 108.096 108.800 -0.296 0.000 3.262 34 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.222 34 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.222 34 G C -0.589 174.085 174.900 -0.377 0.000 1.269 34 G CA -0.394 44.509 45.100 -0.328 0.000 1.032 34 G HN 0.272 nan 8.290 nan 0.000 0.502 35 W N 0.921 122.238 121.300 0.029 0.000 2.316 35 W HA 0.421 5.080 4.660 -0.001 0.000 0.311 35 W C 0.440 176.982 176.519 0.038 0.000 1.217 35 W CA -1.047 56.321 57.345 0.037 0.000 1.199 35 W CB 1.152 30.633 29.460 0.035 0.000 1.202 35 W HN -0.266 nan 8.180 nan 0.000 0.528 36 K N 3.302 123.909 120.400 0.344 0.000 2.227 36 K HA 0.475 4.794 4.320 -0.001 0.000 0.280 36 K C -0.663 176.066 176.600 0.215 0.000 1.041 36 K CA -0.576 55.840 56.287 0.215 0.000 0.905 36 K CB 1.507 34.111 32.500 0.174 0.000 1.068 36 K HN 0.263 nan 8.250 nan 0.000 0.470 37 V N 2.072 122.076 119.914 0.149 0.000 2.823 37 V HA 0.396 4.515 4.120 -0.001 0.000 0.312 37 V C -0.547 175.595 176.094 0.080 0.000 1.072 37 V CA -0.967 61.397 62.300 0.106 0.000 0.937 37 V CB 2.207 34.077 31.823 0.079 0.000 1.013 37 V HN 0.940 nan 8.190 nan 0.000 0.430 38 C N 5.165 124.509 119.300 0.074 0.000 2.797 38 C HA 0.858 5.317 4.460 -0.001 0.000 0.306 38 C C -1.203 173.794 174.990 0.012 0.000 1.207 38 C CA -0.359 58.703 59.018 0.072 0.000 1.507 38 C CB 0.721 28.547 27.740 0.142 0.000 2.028 38 C HN 0.921 nan 8.230 nan 0.000 0.475 39 L N 4.227 125.397 121.223 -0.088 0.000 2.409 39 L HA 0.896 5.235 4.340 -0.001 0.000 0.262 39 L C 0.257 176.804 176.870 -0.540 0.000 0.992 39 L CA -0.061 54.599 54.840 -0.301 0.000 0.817 39 L CB 2.413 44.355 42.059 -0.196 0.000 1.350 39 L HN 0.988 nan 8.230 nan 0.000 0.411 40 G N 1.343 109.492 108.800 -1.086 0.000 2.506 40 G HA2 0.468 4.427 3.960 -0.001 0.000 0.292 40 G HA3 0.468 4.427 3.960 -0.001 0.000 0.292 40 G C -2.180 172.218 174.900 -0.836 0.000 1.425 40 G CA -0.610 43.883 45.100 -1.012 0.000 0.788 40 G HN 0.371 nan 8.290 nan 0.000 0.490 41 K N -0.790 119.453 120.400 -0.261 0.000 2.371 41 K HA 0.754 5.073 4.320 -0.001 0.000 0.251 41 K C -1.589 175.080 176.600 0.114 0.000 0.934 41 K CA -0.945 55.309 56.287 -0.055 0.000 0.798 41 K CB 3.021 35.488 32.500 -0.056 0.000 1.204 41 K HN 0.461 nan 8.250 nan 0.000 0.427 42 V N 1.100 121.091 119.914 0.128 0.000 2.817 42 V HA 0.672 4.791 4.120 -0.001 0.000 0.303 42 V C -1.278 174.832 176.094 0.027 0.000 1.151 42 V CA -0.318 62.040 62.300 0.096 0.000 0.929 42 V CB 1.948 33.845 31.823 0.124 0.000 1.030 42 V HN 0.861 nan 8.190 nan 0.000 0.427 43 G N 3.283 112.084 108.800 0.000 0.000 2.574 43 G HA2 0.684 4.643 3.960 -0.001 0.000 0.306 43 G HA3 0.684 4.643 3.960 -0.001 0.000 0.306 43 G C -0.847 174.030 174.900 -0.037 0.000 1.334 43 G CA 0.053 45.139 45.100 -0.023 0.000 0.954 43 G HN 1.097 nan 8.290 nan 0.000 0.500 44 S N 1.563 117.229 115.700 -0.056 0.000 2.611 44 S HA 0.529 4.998 4.470 -0.001 0.000 0.268 44 S C 0.406 174.955 174.600 -0.085 0.000 1.156 44 S CA -0.575 57.580 58.200 -0.076 0.000 0.817 44 S CB 1.284 64.420 63.200 -0.107 0.000 1.122 44 S HN 0.817 nan 8.310 nan 0.000 0.466 45 M N 0.551 120.097 119.600 -0.090 0.000 2.412 45 M HA 0.532 5.012 4.480 -0.001 0.000 0.315 45 M C -1.135 175.101 176.300 -0.107 0.000 1.092 45 M CA -0.249 55.003 55.300 -0.080 0.000 0.974 45 M CB 0.054 32.623 32.600 -0.052 0.000 1.437 45 M HN 0.214 nan 8.290 nan 0.000 0.524 46 D N 1.959 122.245 120.400 -0.192 0.000 2.471 46 D HA 0.521 5.160 4.640 -0.001 0.000 0.245 46 D C 0.780 176.816 176.300 -0.440 0.000 1.116 46 D CA -0.132 53.649 54.000 -0.364 0.000 0.853 46 D CB 2.160 42.598 40.800 -0.604 0.000 1.123 46 D HN 0.195 nan 8.370 nan 0.000 0.540 47 A N 2.543 125.196 122.820 -0.277 0.000 1.940 47 A HA -0.255 4.065 4.320 -0.001 0.000 0.219 47 A C 1.615 179.079 177.584 -0.200 0.000 1.176 47 A CA 1.727 53.648 52.037 -0.193 0.000 0.631 47 A CB -0.957 17.983 19.000 -0.101 0.000 0.814 47 A HN 0.792 nan 8.150 nan 0.000 0.446 48 H N -0.835 118.207 119.070 -0.047 0.000 2.457 48 H HA 0.011 4.567 4.556 -0.001 0.000 0.297 48 H C 1.649 176.952 175.328 -0.042 0.000 1.092 48 H CA 1.555 57.581 56.048 -0.036 0.000 1.309 48 H CB -0.218 29.535 29.762 -0.014 0.000 1.382 48 H HN 0.458 nan 8.280 nan 0.000 0.535 49 K N 0.524 120.734 120.400 -0.318 0.000 2.116 49 K HA 0.011 4.331 4.320 -0.001 0.000 0.203 49 K C 2.114 178.644 176.600 -0.117 0.000 1.052 49 K CA 1.048 57.253 56.287 -0.136 0.000 0.952 49 K CB 0.126 32.515 32.500 -0.185 0.000 0.729 49 K HN 0.207 nan 8.250 nan 0.000 0.446 50 V N 1.797 121.612 119.914 -0.164 0.000 2.515 50 V HA -0.202 3.918 4.120 -0.001 0.000 0.250 50 V C 2.102 178.067 176.094 -0.216 0.000 1.058 50 V CA 1.486 63.685 62.300 -0.167 0.000 1.064 50 V CB -0.379 31.346 31.823 -0.163 0.000 0.675 50 V HN 0.232 nan 8.190 nan 0.000 0.461 51 I N 0.329 120.796 120.570 -0.173 0.000 2.333 51 I HA -0.088 4.081 4.170 -0.001 0.000 0.246 51 I C 2.586 178.631 176.117 -0.120 0.000 1.106 51 I CA 1.249 62.443 61.300 -0.177 0.000 1.411 51 I CB -0.496 37.422 38.000 -0.137 0.000 1.082 51 I HN 0.231 nan 8.210 nan 0.000 0.420 52 A N 0.667 123.457 122.820 -0.050 0.000 2.015 52 A HA -0.039 4.280 4.320 -0.001 0.000 0.219 52 A C 2.473 180.034 177.584 -0.038 0.000 1.163 52 A CA 1.586 53.617 52.037 -0.011 0.000 0.646 52 A CB -0.613 18.410 19.000 0.038 0.000 0.806 52 A HN 0.407 nan 8.150 nan 0.000 0.448 53 A N 0.126 122.899 122.820 -0.079 0.000 1.897 53 A HA 0.011 4.330 4.320 -0.001 0.000 0.215 53 A C 2.052 179.546 177.584 -0.150 0.000 1.181 53 A CA 1.314 53.318 52.037 -0.056 0.000 0.620 53 A CB -0.519 18.471 19.000 -0.017 0.000 0.821 53 A HN 0.463 nan 8.150 nan 0.000 0.443 54 I N -0.502 119.805 120.570 -0.438 0.000 2.361 54 I HA -0.236 3.934 4.170 -0.001 0.000 0.251 54 I C 2.544 178.546 176.117 -0.193 0.000 1.133 54 I CA 1.731 62.660 61.300 -0.617 0.000 1.413 54 I CB -0.317 37.243 38.000 -0.733 0.000 1.073 54 I HN 0.554 nan 8.210 nan 0.000 0.424 55 E N 0.830 120.962 120.200 -0.115 0.000 2.046 55 E HA -0.180 4.170 4.350 -0.001 0.000 0.190 55 E C 2.086 178.697 176.600 0.018 0.000 0.982 55 E CA 1.722 58.109 56.400 -0.022 0.000 0.800 55 E CB 0.098 29.804 29.700 0.010 0.000 0.756 55 E HN 0.334 nan 8.360 nan 0.000 0.449 56 T N 0.709 115.276 114.554 0.021 0.000 2.720 56 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 56 T C 1.807 176.552 174.700 0.074 0.000 1.037 56 T CA 1.349 63.477 62.100 0.047 0.000 1.144 56 T CB -0.264 68.632 68.868 0.046 0.000 0.864 56 T HN 0.327 nan 8.240 nan 0.000 0.444 57 A N 1.083 123.971 122.820 0.113 0.000 1.898 57 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 57 A C 2.616 180.283 177.584 0.138 0.000 1.181 57 A CA 1.726 53.864 52.037 0.168 0.000 0.620 57 A CB -0.805 18.408 19.000 0.356 0.000 0.819 57 A HN 0.422 nan 8.150 nan 0.000 0.442 58 S N -0.245 115.528 115.700 0.122 0.000 2.399 58 S HA -0.132 4.338 4.470 -0.001 0.000 0.231 58 S C 1.920 176.567 174.600 0.078 0.000 1.022 58 S CA 1.628 59.889 58.200 0.101 0.000 0.983 58 S CB -0.176 63.069 63.200 0.075 0.000 0.803 58 S HN 0.616 nan 8.310 nan 0.000 0.480 59 K N 1.156 121.596 120.400 0.067 0.000 2.137 59 K HA 0.020 4.339 4.320 -0.001 0.000 0.202 59 K C 2.690 179.323 176.600 0.055 0.000 1.052 59 K CA 1.110 57.432 56.287 0.058 0.000 0.961 59 K CB -0.245 32.286 32.500 0.052 0.000 0.741 59 K HN 0.333 nan 8.250 nan 0.000 0.452 60 K N 1.680 122.115 120.400 0.058 0.000 1.978 60 K HA -0.104 4.215 4.320 -0.001 0.000 0.214 60 K C 1.615 178.245 176.600 0.051 0.000 1.049 60 K CA 1.858 58.176 56.287 0.052 0.000 0.939 60 K CB -1.276 31.256 32.500 0.055 0.000 0.721 60 K HN 0.426 nan 8.250 nan 0.000 0.441 61 S N -0.908 114.828 115.700 0.059 0.000 2.634 61 S HA 0.397 4.866 4.470 -0.001 0.000 0.254 61 S C 1.319 175.954 174.600 0.058 0.000 1.299 61 S CA -0.152 58.082 58.200 0.057 0.000 0.974 61 S CB 0.858 64.097 63.200 0.064 0.000 1.001 61 S HN 0.839 nan 8.310 nan 0.000 0.584 62 G N -0.498 108.337 108.800 0.058 0.000 3.591 62 G HA2 0.384 4.343 3.960 -0.001 0.000 0.282 62 G HA3 0.384 4.343 3.960 -0.001 0.000 0.282 62 G C 0.659 175.600 174.900 0.069 0.000 1.238 62 G CA -0.231 44.904 45.100 0.058 0.000 0.993 62 G HN 0.528 nan 8.290 nan 0.000 0.542 63 V N 0.665 120.627 119.914 0.080 0.000 2.427 63 V HA 0.052 4.172 4.120 -0.001 0.000 0.248 63 V C 1.270 177.414 176.094 0.083 0.000 1.051 63 V CA 1.717 64.073 62.300 0.094 0.000 1.048 63 V CB -0.759 31.127 31.823 0.105 0.000 0.666 63 V HN 0.641 nan 8.190 nan 0.000 0.456 64 I N -3.265 117.347 120.570 0.069 0.000 3.095 64 I HA 0.526 4.695 4.170 -0.001 0.000 0.310 64 I C -0.735 175.413 176.117 0.052 0.000 1.196 64 I CA -1.100 60.235 61.300 0.058 0.000 0.985 64 I CB 2.062 40.094 38.000 0.054 0.000 1.250 64 I HN -0.128 nan 8.210 nan 0.000 0.446 65 Q N 1.881 121.709 119.800 0.046 0.000 2.313 65 Q HA 0.142 4.481 4.340 -0.001 0.000 0.266 65 Q C 0.814 176.844 176.000 0.049 0.000 0.989 65 Q CA -0.004 55.826 55.803 0.044 0.000 0.890 65 Q CB 1.492 30.253 28.738 0.039 0.000 1.200 65 Q HN 0.763 nan 8.270 nan 0.000 0.396 66 S N 2.455 118.183 115.700 0.046 0.000 2.436 66 S HA -0.068 4.401 4.470 -0.001 0.000 0.228 66 S C -0.183 174.446 174.600 0.049 0.000 1.014 66 S CA 0.500 58.729 58.200 0.047 0.000 0.950 66 S CB 0.296 63.520 63.200 0.040 0.000 0.784 66 S HN 0.557 nan 8.310 nan 0.000 0.504 67 E N 1.078 121.304 120.200 0.044 0.000 2.229 67 E HA 0.602 4.951 4.350 -0.001 0.000 0.283 67 E C 0.498 177.130 176.600 0.054 0.000 1.030 67 E CA 0.228 56.653 56.400 0.042 0.000 0.836 67 E CB 0.742 30.461 29.700 0.032 0.000 1.068 67 E HN 0.393 nan 8.360 nan 0.000 0.401 68 G N 1.268 110.106 108.800 0.065 0.000 2.661 68 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.685 68 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.685 68 G C -0.621 174.381 174.900 0.169 0.000 1.298 68 G CA -0.262 44.893 45.100 0.092 0.000 0.855 68 G HN 0.444 nan 8.290 nan 0.000 0.560 69 Y N 0.530 120.833 120.300 0.006 0.000 2.500 69 Y HA 0.253 4.802 4.550 -0.001 0.000 0.284 69 Y C 2.825 178.749 175.900 0.040 0.000 1.118 69 Y CA 1.613 59.722 58.100 0.015 0.000 1.241 69 Y CB -0.319 38.136 38.460 -0.009 0.000 1.171 69 Y HN 0.709 nan 8.280 nan 0.000 0.540 70 R N 0.844 121.316 120.500 -0.047 0.000 2.140 70 R HA -0.233 4.106 4.340 -0.001 0.000 0.250 70 R C 1.687 177.929 176.300 -0.096 0.000 1.150 70 R CA 2.489 58.508 56.100 -0.136 0.000 0.966 70 R CB -0.143 30.121 30.300 -0.060 0.000 0.869 70 R HN 0.493 nan 8.270 nan 0.000 0.445 71 E N -0.788 119.394 120.200 -0.030 0.000 2.170 71 E HA -0.036 4.313 4.350 -0.001 0.000 0.191 71 E C 2.041 178.645 176.600 0.006 0.000 0.981 71 E CA 0.855 57.248 56.400 -0.011 0.000 0.830 71 E CB 0.148 29.858 29.700 0.016 0.000 0.775 71 E HN 0.280 nan 8.360 nan 0.000 0.470 72 S N 0.176 115.900 115.700 0.040 0.000 2.382 72 S HA -0.176 4.293 4.470 -0.001 0.000 0.228 72 S C 1.772 176.408 174.600 0.061 0.000 1.027 72 S CA 0.825 59.081 58.200 0.093 0.000 0.991 72 S CB -0.297 63.027 63.200 0.206 0.000 0.823 72 S HN 0.388 nan 8.310 nan 0.000 0.469 73 H N 1.232 120.165 119.070 -0.228 0.000 2.326 73 H HA -0.024 4.531 4.556 -0.001 0.000 0.301 73 H C 2.331 177.655 175.328 -0.006 0.000 1.081 73 H CA 1.477 57.380 56.048 -0.242 0.000 1.334 73 H CB -0.282 29.112 29.762 -0.612 0.000 1.385 73 H HN 0.400 nan 8.280 nan 0.000 0.504 74 A N 1.250 124.032 122.820 -0.063 0.000 1.883 74 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 74 A C 2.506 180.056 177.584 -0.055 0.000 1.186 74 A CA 1.650 53.615 52.037 -0.119 0.000 0.624 74 A CB -0.890 18.022 19.000 -0.147 0.000 0.822 74 A HN 0.436 nan 8.150 nan 0.000 0.444 75 L N -1.867 119.347 121.223 -0.014 0.000 2.056 75 L HA -0.094 4.246 4.340 -0.001 0.000 0.207 75 L C 2.292 179.148 176.870 -0.023 0.000 1.078 75 L CA 2.262 57.100 54.840 -0.003 0.000 0.749 75 L CB -0.853 41.215 42.059 0.015 0.000 0.901 75 L HN 0.514 nan 8.230 nan 0.000 0.433 76 Y N -0.492 119.730 120.300 -0.130 0.000 2.128 76 Y HA -0.300 4.250 4.550 -0.001 0.000 0.284 76 Y C 2.721 178.466 175.900 -0.260 0.000 1.154 76 Y CA 2.259 60.241 58.100 -0.196 0.000 1.149 76 Y CB -0.388 37.934 38.460 -0.230 0.000 0.976 76 Y HN 0.340 nan 8.280 nan 0.000 0.505 77 H N -0.655 118.402 119.070 -0.021 0.000 2.423 77 H HA -0.058 4.498 4.556 -0.001 0.000 0.297 77 H C 2.259 177.522 175.328 -0.108 0.000 1.075 77 H CA 1.127 57.126 56.048 -0.082 0.000 1.342 77 H CB -0.358 29.313 29.762 -0.152 0.000 1.395 77 H HN 0.532 nan 8.280 nan 0.000 0.530 78 A N 0.368 123.187 122.820 -0.002 0.000 1.897 78 A HA -0.118 4.201 4.320 -0.001 0.000 0.215 78 A C 2.597 180.145 177.584 -0.059 0.000 1.181 78 A CA 1.742 53.781 52.037 0.004 0.000 0.620 78 A CB -0.699 18.314 19.000 0.021 0.000 0.821 78 A HN 0.324 nan 8.150 nan 0.000 0.443 79 T N 0.316 114.776 114.554 -0.155 0.000 2.708 79 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 79 T C 1.975 176.525 174.700 -0.249 0.000 1.037 79 T CA 1.631 63.600 62.100 -0.217 0.000 1.146 79 T CB -0.274 68.405 68.868 -0.315 0.000 0.865 79 T HN 0.277 nan 8.240 nan 0.000 0.435 80 M N 1.426 120.818 119.600 -0.346 0.000 2.149 80 M HA -0.075 4.404 4.480 -0.001 0.000 0.261 80 M C 2.138 178.317 176.300 -0.202 0.000 1.064 80 M CA 1.458 56.554 55.300 -0.339 0.000 1.102 80 M CB -1.029 31.369 32.600 -0.336 0.000 1.369 80 M HN 0.400 nan 8.290 nan 0.000 0.408 81 E N -0.202 119.972 120.200 -0.044 0.000 2.208 81 E HA -0.037 4.312 4.350 -0.001 0.000 0.193 81 E C 2.052 178.712 176.600 0.099 0.000 0.988 81 E CA 1.013 57.477 56.400 0.108 0.000 0.828 81 E CB -0.012 29.767 29.700 0.132 0.000 0.763 81 E HN 0.493 nan 8.360 nan 0.000 0.478 82 A N 1.511 124.344 122.820 0.022 0.000 1.874 82 A HA -0.050 4.270 4.320 -0.001 0.000 0.214 82 A C 2.197 179.791 177.584 0.018 0.000 1.189 82 A CA 0.497 52.556 52.037 0.038 0.000 0.615 82 A CB -0.571 18.428 19.000 -0.002 0.000 0.830 82 A HN 0.110 nan 8.150 nan 0.000 0.443 83 L N -1.020 120.162 121.223 -0.069 0.000 2.263 83 L HA -0.262 4.077 4.340 -0.001 0.000 0.216 83 L C 2.407 179.262 176.870 -0.026 0.000 1.111 83 L CA 1.514 56.299 54.840 -0.091 0.000 0.773 83 L CB -0.722 41.227 42.059 -0.182 0.000 0.906 83 L HN 0.567 nan 8.230 nan 0.000 0.439 84 H N -0.891 118.176 119.070 -0.006 0.000 2.357 84 H HA -0.111 4.444 4.556 -0.001 0.000 0.301 84 H C 2.251 177.598 175.328 0.031 0.000 1.082 84 H CA 0.914 56.970 56.048 0.013 0.000 1.342 84 H CB 0.050 29.825 29.762 0.022 0.000 1.389 84 H HN 0.359 nan 8.280 nan 0.000 0.511 85 G N -0.555 108.357 108.800 0.186 0.000 2.448 85 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.218 85 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.218 85 G C 1.662 176.639 174.900 0.128 0.000 1.135 85 G CA 0.706 45.895 45.100 0.149 0.000 0.784 85 G HN 0.218 nan 8.290 nan 0.000 0.543 86 V N 1.321 121.291 119.914 0.094 0.000 2.346 86 V HA -0.090 4.029 4.120 -0.001 0.000 0.244 86 V C 3.182 179.309 176.094 0.055 0.000 1.037 86 V CA 2.318 64.653 62.300 0.057 0.000 1.029 86 V CB -0.288 31.536 31.823 0.002 0.000 0.663 86 V HN 0.599 nan 8.190 nan 0.000 0.454 87 T N -2.742 111.844 114.554 0.053 0.000 3.067 87 T HA 0.031 4.380 4.350 -0.001 0.000 0.257 87 T C 0.939 175.684 174.700 0.075 0.000 1.105 87 T CA -0.139 61.992 62.100 0.051 0.000 1.104 87 T CB -0.221 68.664 68.868 0.028 0.000 0.925 87 T HN 0.386 nan 8.240 nan 0.000 0.498 88 R N 1.173 121.731 120.500 0.096 0.000 3.022 88 R HA -0.119 4.220 4.340 -0.001 0.000 0.248 88 R C 1.209 177.552 176.300 0.071 0.000 0.874 88 R CA 0.397 56.545 56.100 0.081 0.000 0.626 88 R CB -1.806 28.533 30.300 0.065 0.000 1.255 88 R HN 0.833 nan 8.270 nan 0.000 0.496 89 G N -0.997 107.860 108.800 0.095 0.000 2.905 89 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.199 89 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.199 89 G C -0.548 174.405 174.900 0.089 0.000 1.370 89 G CA -0.129 45.016 45.100 0.074 0.000 0.966 89 G HN 0.280 nan 8.290 nan 0.000 0.522 90 E N 0.486 120.730 120.200 0.073 0.000 2.176 90 E HA 0.520 4.870 4.350 -0.001 0.000 0.267 90 E C -0.372 176.254 176.600 0.045 0.000 0.893 90 E CA -0.683 55.751 56.400 0.056 0.000 0.761 90 E CB 1.617 31.339 29.700 0.036 0.000 1.133 90 E HN 0.400 nan 8.360 nan 0.000 0.409 91 M N 4.805 124.422 119.600 0.028 0.000 3.690 91 M HA 0.233 4.713 4.480 -0.001 0.000 0.209 91 M C -1.380 174.910 176.300 -0.016 0.000 1.403 91 M CA 0.134 55.425 55.300 -0.015 0.000 1.621 91 M CB -0.428 32.130 32.600 -0.070 0.000 1.056 91 M HN 0.299 nan 8.290 nan 0.000 0.593 92 L N 0.890 122.109 121.223 -0.006 0.000 2.422 92 L HA 0.513 4.853 4.340 -0.001 0.000 0.264 92 L C -0.357 176.503 176.870 -0.017 0.000 0.984 92 L CA -0.687 54.148 54.840 -0.009 0.000 0.819 92 L CB 2.220 44.281 42.059 0.003 0.000 1.330 92 L HN 0.446 nan 8.230 nan 0.000 0.410 93 L N 0.706 121.912 121.223 -0.027 0.000 3.468 93 L HA 0.383 4.723 4.340 -0.001 0.000 0.181 93 L C 2.163 179.015 176.870 -0.030 0.000 1.344 93 L CA 0.656 55.474 54.840 -0.037 0.000 1.236 93 L CB -0.739 41.285 42.059 -0.059 0.000 1.635 93 L HN 0.811 nan 8.230 nan 0.000 0.759 94 G N 0.699 109.478 108.800 -0.034 0.000 2.556 94 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.220 94 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.220 94 G C 1.699 176.592 174.900 -0.011 0.000 1.156 94 G CA 1.668 46.754 45.100 -0.024 0.000 0.766 94 G HN 0.508 nan 8.290 nan 0.000 0.583 95 S N 0.005 115.702 115.700 -0.004 0.000 2.469 95 S HA 0.092 4.561 4.470 -0.001 0.000 0.238 95 S C 1.688 176.288 174.600 -0.001 0.000 0.998 95 S CA 0.846 59.047 58.200 0.002 0.000 0.957 95 S CB -0.170 63.035 63.200 0.009 0.000 0.764 95 S HN 0.283 nan 8.310 nan 0.000 0.514 96 L N 1.126 122.346 121.223 -0.005 0.000 3.062 96 L HA 0.441 4.780 4.340 -0.001 0.000 0.255 96 L C -0.067 176.796 176.870 -0.012 0.000 1.274 96 L CA -0.527 54.310 54.840 -0.005 0.000 1.047 96 L CB 0.006 42.064 42.059 -0.002 0.000 1.402 96 L HN 0.165 nan 8.230 nan 0.000 0.550 97 L N 1.948 123.162 121.223 -0.014 0.000 3.677 97 L HA -0.251 4.089 4.340 -0.001 0.000 0.464 97 L C 0.282 177.134 176.870 -0.030 0.000 1.278 97 L CA 1.231 56.060 54.840 -0.020 0.000 0.806 97 L CB -1.036 41.013 42.059 -0.016 0.000 1.610 97 L HN 0.716 nan 8.230 nan 0.000 0.867 98 R N -1.589 118.891 120.500 -0.034 0.000 2.680 98 R HA 0.850 5.190 4.340 -0.001 0.000 0.269 98 R C -0.813 175.458 176.300 -0.049 0.000 1.026 98 R CA -0.451 55.621 56.100 -0.047 0.000 0.889 98 R CB 2.055 32.325 30.300 -0.050 0.000 1.241 98 R HN 0.039 nan 8.270 nan 0.000 0.463 99 T N 0.667 115.186 114.554 -0.058 0.000 2.883 99 T HA 0.636 4.985 4.350 -0.001 0.000 0.296 99 T C -1.204 173.456 174.700 -0.067 0.000 1.117 99 T CA -0.462 61.602 62.100 -0.060 0.000 1.006 99 T CB 1.807 70.643 68.868 -0.053 0.000 1.191 99 T HN 0.665 nan 8.240 nan 0.000 0.508 100 V N -0.046 119.827 119.914 -0.068 0.000 2.914 100 V HA 1.024 5.144 4.120 -0.001 0.000 0.314 100 V C 0.011 176.066 176.094 -0.066 0.000 1.084 100 V CA -0.804 61.452 62.300 -0.072 0.000 0.963 100 V CB 1.734 33.512 31.823 -0.075 0.000 1.025 100 V HN 1.107 nan 8.190 nan 0.000 0.432 101 G N 3.324 112.080 108.800 -0.073 0.000 2.728 101 G HA2 0.668 4.627 3.960 -0.001 0.000 0.296 101 G HA3 0.668 4.627 3.960 -0.001 0.000 0.296 101 G C -1.134 173.721 174.900 -0.075 0.000 1.401 101 G CA -0.523 44.541 45.100 -0.060 0.000 1.007 101 G HN 0.750 nan 8.290 nan 0.000 0.527 102 L N 1.356 122.554 121.223 -0.041 0.000 2.341 102 L HA 0.683 5.022 4.340 -0.001 0.000 0.267 102 L C 0.145 177.029 176.870 0.023 0.000 1.009 102 L CA -1.156 53.664 54.840 -0.033 0.000 0.819 102 L CB 2.852 44.902 42.059 -0.015 0.000 1.323 102 L HN 0.359 nan 8.230 nan 0.000 0.425 103 R N 1.652 122.160 120.500 0.014 0.000 2.494 103 R HA 0.617 4.956 4.340 -0.001 0.000 0.305 103 R C -1.569 174.760 176.300 0.049 0.000 0.959 103 R CA -0.503 55.592 56.100 -0.009 0.000 0.864 103 R CB 1.647 31.950 30.300 0.004 0.000 1.159 103 R HN 0.499 nan 8.270 nan 0.000 0.446 104 F N 0.989 120.911 119.950 -0.047 0.000 2.593 104 F HA 0.886 5.414 4.527 0.001 0.000 0.320 104 F C -1.408 174.369 175.800 -0.039 0.000 1.060 104 F CA -1.189 56.776 58.000 -0.057 0.000 0.940 104 F CB 1.848 40.813 39.000 -0.058 0.000 1.268 104 F HN 0.480 nan 8.300 nan 0.000 0.475 105 A N 1.917 124.864 122.820 0.211 0.000 2.381 105 A HA 0.743 5.062 4.320 -0.001 0.000 0.299 105 A C -1.919 175.763 177.584 0.164 0.000 1.049 105 A CA -0.771 51.330 52.037 0.107 0.000 0.715 105 A CB 1.455 20.461 19.000 0.010 0.000 1.222 105 A HN 0.806 nan 8.150 nan 0.000 0.428 106 V N 3.183 123.194 119.914 0.162 0.000 2.448 106 V HA 0.567 4.687 4.120 -0.001 0.000 0.295 106 V C -0.836 175.311 176.094 0.089 0.000 1.025 106 V CA -0.439 61.940 62.300 0.132 0.000 0.859 106 V CB 1.269 33.190 31.823 0.164 0.000 0.988 106 V HN 0.770 nan 8.190 nan 0.000 0.431 107 L N 4.950 126.213 121.223 0.068 0.000 2.362 107 L HA 0.714 5.054 4.340 -0.001 0.000 0.271 107 L C -0.191 176.796 176.870 0.194 0.000 1.002 107 L CA -0.273 54.608 54.840 0.068 0.000 0.818 107 L CB 1.885 43.851 42.059 -0.155 0.000 1.298 107 L HN 0.616 nan 8.230 nan 0.000 0.420 108 R N 1.741 122.447 120.500 0.344 0.000 2.574 108 R HA 0.797 5.136 4.340 -0.001 0.000 0.288 108 R C -0.892 175.732 176.300 0.540 0.000 1.004 108 R CA -0.172 56.155 56.100 0.378 0.000 0.895 108 R CB 1.976 32.416 30.300 0.232 0.000 1.191 108 R HN 0.819 nan 8.270 nan 0.000 0.444 109 G N 2.011 111.124 108.800 0.522 0.000 2.324 109 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.293 109 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.293 109 G C -1.958 173.106 174.900 0.273 0.000 1.297 109 G CA -0.844 44.365 45.100 0.182 0.000 0.853 109 G HN 0.470 nan 8.290 nan 0.000 0.535 110 N N 1.212 119.903 118.700 -0.015 0.000 2.426 110 N HA 0.483 5.223 4.740 -0.001 0.000 0.257 110 N C -1.579 174.004 175.510 0.122 0.000 1.002 110 N CA -2.002 51.154 53.050 0.176 0.000 0.942 110 N CB 2.260 40.811 38.487 0.106 0.000 1.112 110 N HN 0.217 nan 8.380 nan 0.000 0.499 111 P HA 0.103 nan 4.420 nan 0.000 0.261 111 P C -0.576 176.584 177.300 -0.234 0.000 1.268 111 P CA 0.251 63.355 63.100 0.006 0.000 0.833 111 P CB 0.297 31.893 31.700 -0.172 0.000 1.231 112 Y N 0.179 120.464 120.300 -0.025 0.000 2.519 112 Y HA 0.275 4.824 4.550 -0.001 0.000 0.324 112 Y C 2.153 178.067 175.900 0.023 0.000 1.214 112 Y CA -0.619 57.476 58.100 -0.008 0.000 1.260 112 Y CB 0.615 39.049 38.460 -0.044 0.000 1.311 112 Y HN -0.254 nan 8.280 nan 0.000 0.505 113 E N -0.005 120.334 120.200 0.232 0.000 2.072 113 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 113 E C 0.395 177.054 176.600 0.098 0.000 0.982 113 E CA 0.906 57.403 56.400 0.161 0.000 0.803 113 E CB 0.008 29.815 29.700 0.178 0.000 0.755 113 E HN 0.366 nan 8.360 nan 0.000 0.453 114 S N -0.058 115.710 115.700 0.113 0.000 2.548 114 S HA 0.145 4.614 4.470 -0.001 0.000 0.277 114 S C 0.928 175.568 174.600 0.066 0.000 1.315 114 S CA 0.475 58.716 58.200 0.068 0.000 1.050 114 S CB 1.255 64.484 63.200 0.048 0.000 0.918 114 S HN 0.326 nan 8.310 nan 0.000 0.497 115 E N 3.329 123.552 120.200 0.038 0.000 2.347 115 E HA 0.114 4.463 4.350 -0.001 0.000 0.196 115 E C 1.880 178.507 176.600 0.045 0.000 1.008 115 E CA 1.153 57.573 56.400 0.033 0.000 0.852 115 E CB -0.750 28.955 29.700 0.009 0.000 0.783 115 E HN 0.948 nan 8.360 nan 0.000 0.505 116 A N 0.662 123.504 122.820 0.037 0.000 2.209 116 A HA 0.000 4.320 4.320 -0.001 0.000 0.212 116 A C 1.836 179.447 177.584 0.045 0.000 1.158 116 A CA 1.003 53.058 52.037 0.029 0.000 0.742 116 A CB 0.025 19.032 19.000 0.012 0.000 0.790 116 A HN 0.318 nan 8.150 nan 0.000 0.472 117 E N -0.264 119.983 120.200 0.079 0.000 2.358 117 E HA 0.170 4.520 4.350 -0.001 0.000 0.195 117 E C 1.435 178.204 176.600 0.281 0.000 1.010 117 E CA 0.635 57.122 56.400 0.144 0.000 0.856 117 E CB -0.596 29.139 29.700 0.057 0.000 0.795 117 E HN 0.672 nan 8.360 nan 0.000 0.504 118 G N 1.529 110.444 108.800 0.192 0.000 2.641 118 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.254 118 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.254 118 G C -0.489 174.583 174.900 0.288 0.000 1.315 118 G CA -0.025 45.172 45.100 0.162 0.000 0.907 118 G HN 0.191 nan 8.290 nan 0.000 0.572 119 D N -0.568 119.942 120.400 0.183 0.000 2.283 119 D HA 0.649 5.288 4.640 -0.001 0.000 0.248 119 D C -0.122 176.318 176.300 0.234 0.000 1.072 119 D CA 0.327 54.479 54.000 0.254 0.000 0.929 119 D CB 0.707 41.592 40.800 0.141 0.000 1.182 119 D HN 0.446 nan 8.370 nan 0.000 0.433 120 W N 0.592 122.016 121.300 0.207 0.000 2.975 120 W HA 0.592 5.251 4.660 -0.002 0.000 0.342 120 W C -0.664 175.973 176.519 0.196 0.000 1.168 120 W CA -0.788 56.688 57.345 0.217 0.000 1.141 120 W CB 1.165 30.795 29.460 0.284 0.000 1.445 120 W HN 0.077 nan 8.180 nan 0.000 0.560 121 I N 2.048 122.832 120.570 0.356 0.000 2.533 121 I HA 0.763 4.932 4.170 -0.001 0.000 0.290 121 I C -1.084 175.159 176.117 0.209 0.000 1.056 121 I CA -0.823 60.620 61.300 0.238 0.000 1.057 121 I CB 1.297 39.375 38.000 0.131 0.000 1.240 121 I HN 0.496 nan 8.210 nan 0.000 0.423 122 A N 7.239 130.150 122.820 0.153 0.000 2.318 122 A HA 0.731 5.050 4.320 -0.001 0.000 0.317 122 A C -1.350 176.280 177.584 0.076 0.000 1.159 122 A CA -0.472 51.629 52.037 0.105 0.000 0.799 122 A CB 1.491 20.522 19.000 0.052 0.000 1.194 122 A HN 0.444 nan 8.150 nan 0.000 0.479 123 V N 2.210 122.166 119.914 0.070 0.000 2.384 123 V HA 0.563 4.682 4.120 -0.001 0.000 0.287 123 V C 0.263 176.396 176.094 0.065 0.000 1.020 123 V CA -0.226 62.105 62.300 0.052 0.000 0.850 123 V CB 1.409 33.231 31.823 -0.001 0.000 0.987 123 V HN 0.863 nan 8.190 nan 0.000 0.436 124 S N 5.408 121.154 115.700 0.077 0.000 2.500 124 S HA 0.831 5.300 4.470 -0.001 0.000 0.301 124 S C -0.780 173.820 174.600 0.001 0.000 1.092 124 S CA -0.516 57.723 58.200 0.064 0.000 1.030 124 S CB 1.264 64.514 63.200 0.085 0.000 1.031 124 S HN 0.539 nan 8.310 nan 0.000 0.483 125 L N 3.501 124.636 121.223 -0.145 0.000 2.408 125 L HA 0.659 4.998 4.340 -0.001 0.000 0.268 125 L C -1.335 175.236 176.870 -0.499 0.000 0.986 125 L CA -0.895 53.832 54.840 -0.189 0.000 0.820 125 L CB 1.680 43.674 42.059 -0.108 0.000 1.303 125 L HN 0.701 nan 8.230 nan 0.000 0.411 126 Y N 1.544 121.578 120.300 -0.443 0.000 2.513 126 Y HA 0.813 5.361 4.550 -0.004 0.000 0.340 126 Y C -0.180 175.610 175.900 -0.184 0.000 1.055 126 Y CA -0.032 57.792 58.100 -0.460 0.000 1.020 126 Y CB 2.328 40.505 38.460 -0.472 0.000 1.301 126 Y HN 0.726 nan 8.280 nan 0.000 0.453 127 G N 1.697 109.814 108.800 -1.138 0.000 2.404 127 G HA2 0.392 4.351 3.960 -0.001 0.000 0.253 127 G HA3 0.392 4.351 3.960 -0.001 0.000 0.253 127 G C -1.255 173.333 174.900 -0.521 0.000 1.253 127 G CA -0.266 44.391 45.100 -0.738 0.000 0.917 127 G HN 1.031 nan 8.290 nan 0.000 0.480 128 T N -1.570 112.828 114.554 -0.261 0.000 2.885 128 T HA 0.760 5.109 4.350 -0.001 0.000 0.285 128 T C -0.578 174.058 174.700 -0.107 0.000 1.019 128 T CA -0.615 61.399 62.100 -0.144 0.000 1.010 128 T CB 2.015 70.822 68.868 -0.101 0.000 1.022 128 T HN 1.151 nan 8.240 nan 0.000 0.466 129 I N 1.626 122.146 120.570 -0.083 0.000 2.478 129 I HA 0.698 4.867 4.170 -0.001 0.000 0.287 129 I C -0.062 175.939 176.117 -0.194 0.000 1.042 129 I CA -0.178 61.062 61.300 -0.100 0.000 1.067 129 I CB 1.071 39.049 38.000 -0.036 0.000 1.233 129 I HN 1.096 nan 8.210 nan 0.000 0.431 130 G N 4.551 113.260 108.800 -0.152 0.000 2.570 130 G HA2 0.639 4.599 3.960 -0.001 0.000 0.310 130 G HA3 0.639 4.599 3.960 -0.001 0.000 0.310 130 G C -1.422 173.416 174.900 -0.105 0.000 1.266 130 G CA -0.128 44.873 45.100 -0.166 0.000 0.825 130 G HN 0.818 nan 8.290 nan 0.000 0.483 131 A N -0.241 122.525 122.820 -0.090 0.000 2.346 131 A HA 0.641 4.960 4.320 -0.001 0.000 0.252 131 A C -1.786 175.768 177.584 -0.051 0.000 1.089 131 A CA -0.834 51.166 52.037 -0.061 0.000 0.797 131 A CB -0.012 18.957 19.000 -0.051 0.000 1.047 131 A HN 0.289 nan 8.150 nan 0.000 0.494 132 P HA 0.183 nan 4.420 nan 0.000 0.286 132 P C -0.851 176.432 177.300 -0.029 0.000 1.577 132 P CA 0.868 63.948 63.100 -0.033 0.000 0.805 132 P CB -0.439 31.245 31.700 -0.027 0.000 1.706 133 I N -2.331 118.219 120.570 -0.033 0.000 2.865 133 I HA 0.331 4.500 4.170 -0.001 0.000 0.302 133 I C 1.568 177.666 176.117 -0.031 0.000 1.140 133 I CA -1.044 60.239 61.300 -0.028 0.000 1.021 133 I CB 2.087 40.072 38.000 -0.025 0.000 1.233 133 I HN -0.298 nan 8.210 nan 0.000 0.427 134 K N 3.066 123.451 120.400 -0.025 0.000 1.969 134 K HA -0.053 4.267 4.320 -0.001 0.000 0.216 134 K C 1.517 178.102 176.600 -0.025 0.000 1.048 134 K CA 1.671 57.944 56.287 -0.024 0.000 0.948 134 K CB -1.307 31.183 32.500 -0.017 0.000 0.726 134 K HN 0.965 nan 8.250 nan 0.000 0.442 135 G N 0.123 108.911 108.800 -0.020 0.000 3.332 135 G HA2 0.395 4.354 3.960 -0.001 0.000 0.242 135 G HA3 0.395 4.354 3.960 -0.001 0.000 0.242 135 G C 0.174 175.061 174.900 -0.022 0.000 1.276 135 G CA -0.214 44.876 45.100 -0.016 0.000 0.988 135 G HN 0.339 nan 8.290 nan 0.000 0.517 136 L N 1.631 122.832 121.223 -0.036 0.000 2.581 136 L HA 0.445 4.785 4.340 -0.001 0.000 0.241 136 L C -0.121 176.696 176.870 -0.088 0.000 1.265 136 L CA -0.418 54.392 54.840 -0.050 0.000 0.954 136 L CB 0.242 42.274 42.059 -0.045 0.000 1.269 136 L HN 0.364 nan 8.230 nan 0.000 0.475 137 E N 0.313 120.456 120.200 -0.095 0.000 2.402 137 E HA 0.435 4.784 4.350 -0.001 0.000 0.270 137 E C -1.631 174.909 176.600 -0.099 0.000 1.131 137 E CA -0.722 55.571 56.400 -0.179 0.000 0.884 137 E CB 1.878 31.494 29.700 -0.141 0.000 1.564 137 E HN 0.273 nan 8.360 nan 0.000 0.456 138 H N -1.500 117.555 119.070 -0.024 0.000 3.015 138 H HA 0.561 5.116 4.556 -0.002 0.000 0.282 138 H C -1.028 174.276 175.328 -0.040 0.000 1.508 138 H CA -0.932 55.106 56.048 -0.017 0.000 1.209 138 H CB 0.080 29.842 29.762 -0.000 0.000 1.869 138 H HN 0.491 nan 8.280 nan 0.000 0.591 139 E N -0.243 120.097 120.200 0.233 0.000 2.343 139 E HA 0.426 4.776 4.350 -0.001 0.000 0.269 139 E C -0.607 176.058 176.600 0.109 0.000 1.047 139 E CA -0.432 56.014 56.400 0.076 0.000 0.874 139 E CB 1.210 30.969 29.700 0.098 0.000 1.033 139 E HN 0.528 nan 8.360 nan 0.000 0.409 140 T N 2.220 116.775 114.554 0.002 0.000 2.886 140 T HA 0.529 4.878 4.350 -0.001 0.000 0.292 140 T C -1.829 172.913 174.700 0.071 0.000 1.012 140 T CA -0.561 61.576 62.100 0.062 0.000 0.982 140 T CB 0.435 69.326 68.868 0.039 0.000 1.018 140 T HN 0.311 nan 8.240 nan 0.000 0.451 141 F N 2.210 122.186 119.950 0.042 0.000 2.576 141 F HA 0.805 5.332 4.527 -0.001 0.000 0.313 141 F C 0.031 175.870 175.800 0.064 0.000 1.078 141 F CA -0.317 57.736 58.000 0.089 0.000 0.921 141 F CB 2.424 41.502 39.000 0.131 0.000 1.232 141 F HN 0.800 nan 8.300 nan 0.000 0.459 142 G N 2.541 111.575 108.800 0.391 0.000 2.753 142 G HA2 0.579 4.538 3.960 -0.001 0.000 0.297 142 G HA3 0.579 4.538 3.960 -0.001 0.000 0.297 142 G C -2.588 172.491 174.900 0.298 0.000 1.430 142 G CA -0.678 44.604 45.100 0.303 0.000 1.040 142 G HN 0.601 nan 8.290 nan 0.000 0.530 143 V N 0.899 120.969 119.914 0.260 0.000 2.569 143 V HA 0.814 4.933 4.120 -0.001 0.000 0.301 143 V C 0.450 176.624 176.094 0.133 0.000 1.044 143 V CA -0.316 62.105 62.300 0.202 0.000 0.874 143 V CB 1.836 33.787 31.823 0.214 0.000 1.002 143 V HN 1.142 nan 8.190 nan 0.000 0.424 144 G N 4.797 113.660 108.800 0.104 0.000 2.461 144 G HA2 0.802 4.761 3.960 -0.001 0.000 0.323 144 G HA3 0.802 4.761 3.960 -0.001 0.000 0.323 144 G C -1.084 173.885 174.900 0.116 0.000 1.229 144 G CA -0.491 44.666 45.100 0.096 0.000 0.941 144 G HN 0.584 nan 8.290 nan 0.000 0.477 145 I N 1.796 122.457 120.570 0.152 0.000 2.466 145 I HA 0.376 4.545 4.170 -0.001 0.000 0.289 145 I C -0.492 175.801 176.117 0.294 0.000 1.026 145 I CA -0.657 60.778 61.300 0.225 0.000 1.078 145 I CB 2.265 40.396 38.000 0.218 0.000 1.249 145 I HN 0.502 nan 8.210 nan 0.000 0.429 146 N N 3.805 122.692 118.700 0.311 0.000 2.416 146 N HA 0.369 5.108 4.740 -0.001 0.000 0.276 146 N C -1.246 174.259 175.510 -0.009 0.000 1.261 146 N CA -0.713 52.438 53.050 0.168 0.000 0.790 146 N CB 1.796 40.270 38.487 -0.021 0.000 1.554 146 N HN 0.629 nan 8.380 nan 0.000 0.481 147 H N 2.042 120.792 119.070 -0.534 0.000 2.525 147 H HA 0.499 5.054 4.556 -0.001 0.000 0.339 147 H C -0.695 174.333 175.328 -0.500 0.000 1.109 147 H CA -0.216 55.139 56.048 -1.156 0.000 1.352 147 H CB 1.475 30.376 29.762 -1.436 0.000 1.461 147 H HN 0.498 nan 8.280 nan 0.000 0.533 148 I N 0.000 120.336 120.570 -0.390 0.000 2.984 148 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 148 I CA 0.000 61.178 61.300 -0.203 0.000 1.566 148 I CB 0.000 37.945 38.000 -0.091 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494