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 2z34_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIVNILSVNV LNNPAKFSDP YKFEITFECL EPLKSDLEWK LTYVGSATSQ DATA SEQUENCE SYDQILDTLL VGPIPIGINK FVFEADPPNI DLLPQLSDVL GVTVILLSCA DATA SEQUENCE YEDNEFVRVG YYVNNEMEXX XXXXXXXXEI KKVKVDISKV WRSILAEKPR DATA SEQUENCE VTRFNIQWD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.354 174.600 -0.409 0.000 1.055 2 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 2 S CB 0.000 63.236 63.200 0.060 0.000 0.593 3 I N 3.302 123.281 120.570 -0.985 0.000 2.617 3 I HA 0.106 4.277 4.170 0.001 0.000 0.256 3 I C 0.252 175.947 176.117 -0.703 0.000 1.167 3 I CA 0.758 61.481 61.300 -0.961 0.000 1.469 3 I CB 0.309 37.433 38.000 -1.460 0.000 1.098 3 I HN 0.361 nan 8.210 nan 0.000 0.436 4 V N 2.215 121.693 119.914 -0.728 0.000 2.459 4 V HA 0.370 4.490 4.120 0.001 0.000 0.295 4 V C -0.622 175.489 176.094 0.028 0.000 1.029 4 V CA -0.693 61.461 62.300 -0.243 0.000 0.874 4 V CB 1.508 33.184 31.823 -0.245 0.000 0.985 4 V HN 0.209 nan 8.190 nan 0.000 0.438 5 N N 4.056 122.851 118.700 0.158 0.000 2.295 5 N HA 0.548 5.288 4.740 0.001 0.000 0.293 5 N C -0.860 174.831 175.510 0.301 0.000 1.040 5 N CA -0.488 52.685 53.050 0.204 0.000 0.840 5 N CB 2.753 41.310 38.487 0.117 0.000 1.468 5 N HN 0.500 nan 8.380 nan 0.000 0.478 6 I N 2.287 123.040 120.570 0.305 0.000 2.496 6 I HA 0.080 4.251 4.170 0.001 0.000 0.285 6 I C 1.460 177.710 176.117 0.222 0.000 1.080 6 I CA -0.144 61.354 61.300 0.330 0.000 1.404 6 I CB 0.920 39.114 38.000 0.322 0.000 1.403 6 I HN 0.395 nan 8.210 nan 0.000 0.539 7 L N 4.440 125.787 121.223 0.207 0.000 2.286 7 L HA 0.155 4.495 4.340 0.001 0.000 0.203 7 L C 0.678 177.617 176.870 0.114 0.000 1.068 7 L CA 0.402 55.322 54.840 0.133 0.000 0.811 7 L CB -0.093 42.029 42.059 0.105 0.000 0.989 7 L HN 0.756 nan 8.230 nan 0.000 0.467 8 S N -1.117 114.658 115.700 0.125 0.000 2.550 8 S HA 0.658 5.129 4.470 0.001 0.000 0.270 8 S C -0.999 173.677 174.600 0.125 0.000 1.145 8 S CA -0.721 57.545 58.200 0.109 0.000 0.852 8 S CB 2.488 65.732 63.200 0.073 0.000 1.119 8 S HN -0.188 nan 8.310 nan 0.000 0.465 9 V N 2.248 122.250 119.914 0.147 0.000 2.443 9 V HA 0.507 4.627 4.120 0.001 0.000 0.293 9 V C -0.820 175.347 176.094 0.122 0.000 1.021 9 V CA -0.654 61.750 62.300 0.173 0.000 0.848 9 V CB 1.148 33.163 31.823 0.319 0.000 0.998 9 V HN 0.974 nan 8.190 nan 0.000 0.424 10 N N 2.689 121.413 118.700 0.040 0.000 2.372 10 N HA 0.580 5.321 4.740 0.001 0.000 0.285 10 N C -0.846 174.574 175.510 -0.150 0.000 1.008 10 N CA -0.640 52.389 53.050 -0.034 0.000 0.880 10 N CB 2.512 40.979 38.487 -0.033 0.000 1.239 10 N HN 0.450 nan 8.380 nan 0.000 0.484 11 V N 3.725 123.491 119.914 -0.247 0.000 2.389 11 V HA 0.086 4.207 4.120 0.001 0.000 0.264 11 V C 1.435 177.366 176.094 -0.273 0.000 1.049 11 V CA -0.271 61.763 62.300 -0.444 0.000 0.932 11 V CB 0.593 32.096 31.823 -0.533 0.000 1.011 11 V HN 0.745 nan 8.190 nan 0.000 0.475 12 L N 3.567 124.643 121.223 -0.246 0.000 2.201 12 L HA 0.001 4.341 4.340 0.001 0.000 0.212 12 L C 0.908 177.705 176.870 -0.122 0.000 1.105 12 L CA 0.947 55.698 54.840 -0.149 0.000 0.775 12 L CB -0.062 41.927 42.059 -0.116 0.000 0.913 12 L HN 0.932 nan 8.230 nan 0.000 0.440 13 N N -0.452 118.159 118.700 -0.148 0.000 2.727 13 N HA 0.164 4.905 4.740 0.001 0.000 0.252 13 N C -1.238 174.210 175.510 -0.103 0.000 1.283 13 N CA -0.301 52.687 53.050 -0.103 0.000 0.782 13 N CB 0.639 39.064 38.487 -0.103 0.000 1.199 13 N HN -0.068 nan 8.380 nan 0.000 0.520 14 N N 1.432 120.090 118.700 -0.071 0.000 2.454 14 N HA 0.542 5.283 4.740 0.001 0.000 0.291 14 N C -2.588 172.921 175.510 -0.001 0.000 1.079 14 N CA -0.754 52.267 53.050 -0.049 0.000 0.893 14 N CB 1.899 40.326 38.487 -0.101 0.000 1.512 14 N HN 0.247 nan 8.380 nan 0.000 0.497 15 P HA 0.734 nan 4.420 nan 0.000 0.286 15 P C -1.333 176.081 177.300 0.190 0.000 1.293 15 P CA -0.634 62.536 63.100 0.118 0.000 0.770 15 P CB 0.677 32.474 31.700 0.162 0.000 1.206 16 A N -1.255 121.715 122.820 0.251 0.000 2.601 16 A HA 0.442 4.762 4.320 0.001 0.000 0.291 16 A C -1.231 176.222 177.584 -0.219 0.000 1.075 16 A CA -0.860 51.215 52.037 0.064 0.000 0.671 16 A CB 0.778 19.709 19.000 -0.114 0.000 1.277 16 A HN 0.400 nan 8.150 nan 0.000 0.417 17 K N 0.184 120.197 120.400 -0.644 0.000 2.355 17 K HA 0.168 4.488 4.320 0.001 0.000 0.270 17 K C 0.649 177.025 176.600 -0.373 0.000 1.003 17 K CA 0.032 55.844 56.287 -0.792 0.000 0.957 17 K CB 0.345 32.409 32.500 -0.726 0.000 0.939 17 K HN 0.635 nan 8.250 nan 0.000 0.482 18 F N 1.975 121.701 119.950 -0.373 0.000 2.115 18 F HA -0.274 4.254 4.527 0.001 0.000 0.300 18 F C 1.650 177.298 175.800 -0.253 0.000 1.092 18 F CA 1.787 59.649 58.000 -0.231 0.000 1.245 18 F CB 0.209 39.120 39.000 -0.148 0.000 0.995 18 F HN 0.419 nan 8.300 nan 0.000 0.481 19 S N -0.459 115.207 115.700 -0.057 0.000 2.605 19 S HA 0.036 4.506 4.470 0.001 0.000 0.217 19 S C -0.305 174.165 174.600 -0.217 0.000 0.958 19 S CA -0.270 57.867 58.200 -0.105 0.000 0.919 19 S CB -0.411 62.795 63.200 0.010 0.000 0.780 19 S HN 0.234 nan 8.310 nan 0.000 0.507 20 D N 3.210 123.426 120.400 -0.306 0.000 2.302 20 D HA 0.294 4.934 4.640 0.001 0.000 0.248 20 D C -2.470 173.593 176.300 -0.396 0.000 1.094 20 D CA -1.789 52.031 54.000 -0.300 0.000 0.897 20 D CB 0.456 41.081 40.800 -0.291 0.000 1.200 20 D HN 0.036 nan 8.370 nan 0.000 0.429 21 P HA 0.004 nan 4.420 nan 0.000 0.267 21 P C -0.677 176.466 177.300 -0.261 0.000 1.200 21 P CA 0.186 63.160 63.100 -0.209 0.000 0.772 21 P CB 0.164 31.802 31.700 -0.103 0.000 0.855 22 Y N 1.086 121.311 120.300 -0.126 0.000 2.304 22 Y HA 0.283 4.833 4.550 0.001 0.000 0.328 22 Y C 1.162 177.005 175.900 -0.095 0.000 1.123 22 Y CA 0.171 58.214 58.100 -0.095 0.000 1.218 22 Y CB 0.873 39.377 38.460 0.073 0.000 1.207 22 Y HN 0.069 nan 8.280 nan 0.000 0.495 23 K N 4.622 125.002 120.400 -0.033 0.000 2.483 23 K HA 0.390 4.710 4.320 0.001 0.000 0.256 23 K C -1.697 174.790 176.600 -0.188 0.000 0.961 23 K CA -0.444 55.810 56.287 -0.055 0.000 0.873 23 K CB 1.110 33.556 32.500 -0.090 0.000 1.107 23 K HN 0.477 nan 8.250 nan 0.000 0.432 24 F N 1.552 121.432 119.950 -0.117 0.000 2.426 24 F HA 0.210 4.737 4.527 0.001 0.000 0.348 24 F C 0.573 176.248 175.800 -0.208 0.000 1.124 24 F CA -0.798 57.120 58.000 -0.137 0.000 1.008 24 F CB 1.640 40.573 39.000 -0.112 0.000 1.139 24 F HN 0.435 nan 8.300 nan 0.000 0.452 25 E N 4.891 125.047 120.200 -0.073 0.000 2.130 25 E HA 0.435 4.785 4.350 0.001 0.000 0.284 25 E C -0.971 175.537 176.600 -0.154 0.000 1.018 25 E CA -0.219 56.094 56.400 -0.145 0.000 0.817 25 E CB 0.659 30.304 29.700 -0.092 0.000 1.078 25 E HN 0.513 nan 8.360 nan 0.000 0.396 26 I N 3.876 124.241 120.570 -0.342 0.000 2.433 26 I HA 0.274 4.445 4.170 0.001 0.000 0.292 26 I C -0.442 175.660 176.117 -0.025 0.000 1.001 26 I CA -0.714 60.439 61.300 -0.245 0.000 1.119 26 I CB 2.161 39.794 38.000 -0.612 0.000 1.289 26 I HN 0.412 nan 8.210 nan 0.000 0.438 27 T N 6.520 121.136 114.554 0.103 0.000 2.792 27 T HA 0.644 4.995 4.350 0.001 0.000 0.280 27 T C -0.654 174.206 174.700 0.266 0.000 0.990 27 T CA -0.457 61.718 62.100 0.125 0.000 0.960 27 T CB 0.928 69.827 68.868 0.052 0.000 0.939 27 T HN 0.421 nan 8.240 nan 0.000 0.439 28 F N -0.019 120.043 119.950 0.186 0.000 2.613 28 F HA 0.788 5.316 4.527 0.001 0.000 0.314 28 F C -0.708 175.178 175.800 0.142 0.000 1.075 28 F CA -1.333 56.792 58.000 0.209 0.000 0.945 28 F CB 1.566 40.776 39.000 0.350 0.000 1.310 28 F HN 0.411 nan 8.300 nan 0.000 0.467 29 E N 1.716 122.121 120.200 0.342 0.000 2.158 29 E HA 0.451 4.802 4.350 0.001 0.000 0.271 29 E C -1.747 175.008 176.600 0.258 0.000 0.911 29 E CA -0.765 55.730 56.400 0.159 0.000 0.767 29 E CB 1.779 31.532 29.700 0.088 0.000 1.120 29 E HN 0.918 nan 8.360 nan 0.000 0.405 30 C N 6.144 125.546 119.300 0.171 0.000 2.322 30 C HA 0.439 4.900 4.460 0.001 0.000 0.324 30 C C 1.054 176.026 174.990 -0.029 0.000 1.284 30 C CA -0.455 58.618 59.018 0.092 0.000 1.606 30 C CB -0.553 27.294 27.740 0.178 0.000 2.251 30 C HN 0.926 nan 8.230 nan 0.000 0.502 31 L N 3.113 124.267 121.223 -0.116 0.000 2.515 31 L HA 0.352 4.692 4.340 0.001 0.000 0.223 31 L C 1.101 177.892 176.870 -0.131 0.000 1.079 31 L CA 0.670 55.438 54.840 -0.119 0.000 0.857 31 L CB -0.071 41.900 42.059 -0.148 0.000 1.050 31 L HN 0.702 nan 8.230 nan 0.000 0.476 32 E N -0.193 119.903 120.200 -0.174 0.000 2.410 32 E HA 0.349 4.700 4.350 0.001 0.000 0.269 32 E C -2.489 174.035 176.600 -0.127 0.000 0.937 32 E CA -2.092 54.215 56.400 -0.154 0.000 0.793 32 E CB 2.307 31.881 29.700 -0.210 0.000 1.314 32 E HN -0.199 nan 8.360 nan 0.000 0.447 33 P HA 0.185 nan 4.420 nan 0.000 0.275 33 P C -0.900 176.373 177.300 -0.045 0.000 1.227 33 P CA 0.042 63.115 63.100 -0.044 0.000 0.781 33 P CB 0.688 32.376 31.700 -0.020 0.000 0.906 34 L N 3.303 124.525 121.223 -0.002 0.000 2.346 34 L HA 0.358 4.698 4.340 0.001 0.000 0.276 34 L C 1.639 178.599 176.870 0.149 0.000 1.006 34 L CA -0.728 54.149 54.840 0.063 0.000 0.817 34 L CB 1.931 44.022 42.059 0.054 0.000 1.272 34 L HN 0.291 nan 8.230 nan 0.000 0.421 35 K N 0.419 120.945 120.400 0.209 0.000 2.288 35 K HA 0.050 4.371 4.320 0.001 0.000 0.201 35 K C 0.215 176.902 176.600 0.144 0.000 1.048 35 K CA 0.576 56.957 56.287 0.157 0.000 0.956 35 K CB 0.219 32.798 32.500 0.132 0.000 0.746 35 K HN 0.529 nan 8.250 nan 0.000 0.461 36 S N -0.141 115.702 115.700 0.239 0.000 2.709 36 S HA 0.245 4.716 4.470 0.001 0.000 0.302 36 S C -0.901 173.813 174.600 0.190 0.000 1.127 36 S CA -0.997 57.257 58.200 0.090 0.000 0.905 36 S CB 1.798 64.853 63.200 -0.241 0.000 1.151 36 S HN -0.012 nan 8.310 nan 0.000 0.510 37 D N 0.845 121.285 120.400 0.068 0.000 2.377 37 D HA 0.416 5.057 4.640 0.001 0.000 0.245 37 D C -0.163 176.216 176.300 0.133 0.000 1.196 37 D CA -0.106 53.948 54.000 0.091 0.000 0.962 37 D CB 0.341 41.157 40.800 0.026 0.000 1.127 37 D HN 0.242 nan 8.370 nan 0.000 0.471 38 L N 0.345 121.627 121.223 0.099 0.000 2.399 38 L HA 0.372 4.713 4.340 0.001 0.000 0.265 38 L C 0.455 177.259 176.870 -0.109 0.000 1.089 38 L CA -0.407 54.443 54.840 0.017 0.000 0.802 38 L CB 0.842 42.867 42.059 -0.057 0.000 1.180 38 L HN 0.301 nan 8.230 nan 0.000 0.454 39 E N 1.185 121.225 120.200 -0.266 0.000 2.267 39 E HA 0.240 4.591 4.350 0.001 0.000 0.248 39 E C -1.684 174.679 176.600 -0.395 0.000 0.899 39 E CA -0.604 55.662 56.400 -0.223 0.000 0.764 39 E CB 0.831 30.438 29.700 -0.157 0.000 1.227 39 E HN 0.313 nan 8.360 nan 0.000 0.421 40 W N 4.514 125.664 121.300 -0.250 0.000 2.251 40 W HA 0.307 4.967 4.660 0.001 0.000 0.329 40 W C 0.342 176.693 176.519 -0.280 0.000 1.234 40 W CA -0.302 56.847 57.345 -0.328 0.000 1.228 40 W CB 0.825 29.970 29.460 -0.524 0.000 1.135 40 W HN 0.276 nan 8.180 nan 0.000 0.576 41 K N 1.862 122.327 120.400 0.110 0.000 2.508 41 K HA 0.809 5.130 4.320 0.001 0.000 0.260 41 K C -2.118 174.664 176.600 0.303 0.000 0.949 41 K CA -1.190 55.228 56.287 0.220 0.000 0.834 41 K CB 2.117 34.669 32.500 0.087 0.000 1.365 41 K HN 0.432 nan 8.250 nan 0.000 0.437 42 L N 0.657 122.055 121.223 0.293 0.000 2.365 42 L HA 0.511 4.852 4.340 0.001 0.000 0.273 42 L C -1.268 175.594 176.870 -0.013 0.000 1.000 42 L CA 0.118 54.979 54.840 0.035 0.000 0.819 42 L CB 2.396 44.339 42.059 -0.192 0.000 1.284 42 L HN 0.838 nan 8.230 nan 0.000 0.418 43 T N 3.813 118.344 114.554 -0.038 0.000 2.906 43 T HA 0.249 4.600 4.350 0.001 0.000 0.302 43 T C -1.191 173.525 174.700 0.026 0.000 1.002 43 T CA -0.184 61.926 62.100 0.017 0.000 0.988 43 T CB 0.312 69.191 68.868 0.018 0.000 0.972 43 T HN 0.355 nan 8.240 nan 0.000 0.447 44 Y N 4.241 124.517 120.300 -0.040 0.000 2.465 44 Y HA 0.444 4.994 4.550 0.001 0.000 0.331 44 Y C -0.494 175.431 175.900 0.043 0.000 1.102 44 Y CA 0.003 58.103 58.100 0.001 0.000 1.358 44 Y CB 0.425 38.907 38.460 0.036 0.000 1.213 44 Y HN 0.359 nan 8.280 nan 0.000 0.525 45 V N 7.133 126.802 119.914 -0.408 0.000 2.483 45 V HA 0.532 4.653 4.120 0.001 0.000 0.297 45 V C 0.562 176.425 176.094 -0.385 0.000 1.027 45 V CA -0.458 61.691 62.300 -0.253 0.000 0.855 45 V CB 1.149 32.903 31.823 -0.114 0.000 0.995 45 V HN 1.030 nan 8.190 nan 0.000 0.424 46 G N 3.028 111.723 108.800 -0.175 0.000 2.494 46 G HA2 0.477 4.437 3.960 0.001 0.000 0.270 46 G HA3 0.477 4.437 3.960 0.001 0.000 0.270 46 G C 0.331 175.220 174.900 -0.018 0.000 1.423 46 G CA 0.110 45.166 45.100 -0.074 0.000 1.055 46 G HN 0.891 nan 8.290 nan 0.000 0.536 47 S N -1.281 114.436 115.700 0.029 0.000 2.614 47 S HA 0.464 4.934 4.470 0.001 0.000 0.265 47 S C 1.626 176.247 174.600 0.035 0.000 1.303 47 S CA 0.239 58.462 58.200 0.038 0.000 1.000 47 S CB 1.400 64.626 63.200 0.044 0.000 0.935 47 S HN 1.235 nan 8.310 nan 0.000 0.551 48 A N 1.345 124.188 122.820 0.037 0.000 1.948 48 A HA -0.068 4.252 4.320 0.001 0.000 0.220 48 A C 2.191 179.793 177.584 0.029 0.000 1.177 48 A CA 2.212 54.269 52.037 0.034 0.000 0.636 48 A CB -1.793 17.227 19.000 0.033 0.000 0.815 48 A HN 0.866 nan 8.150 nan 0.000 0.449 49 T N -0.334 114.237 114.554 0.028 0.000 2.962 49 T HA 0.021 4.372 4.350 0.001 0.000 0.270 49 T C 1.123 175.837 174.700 0.023 0.000 1.088 49 T CA 0.976 63.090 62.100 0.023 0.000 1.127 49 T CB -0.232 68.649 68.868 0.022 0.000 0.883 49 T HN 0.390 nan 8.240 nan 0.000 0.493 50 S N 1.127 116.844 115.700 0.027 0.000 2.564 50 S HA 0.088 4.559 4.470 0.001 0.000 0.278 50 S C 1.025 175.636 174.600 0.019 0.000 1.333 50 S CA -0.495 57.720 58.200 0.025 0.000 1.048 50 S CB 0.587 63.809 63.200 0.037 0.000 0.900 50 S HN 0.218 nan 8.310 nan 0.000 0.505 51 Q N 1.937 121.741 119.800 0.007 0.000 2.320 51 Q HA 0.167 4.508 4.340 0.001 0.000 0.201 51 Q C -0.149 175.837 176.000 -0.024 0.000 0.910 51 Q CA 0.073 55.878 55.803 0.004 0.000 0.946 51 Q CB 0.259 28.998 28.738 0.002 0.000 1.062 51 Q HN 0.484 nan 8.270 nan 0.000 0.503 52 S N 2.318 117.990 115.700 -0.047 0.000 2.499 52 S HA 0.212 4.683 4.470 0.001 0.000 0.275 52 S C -0.080 174.467 174.600 -0.088 0.000 1.257 52 S CA -0.654 57.453 58.200 -0.155 0.000 1.050 52 S CB -0.029 63.100 63.200 -0.119 0.000 0.937 52 S HN 0.232 nan 8.310 nan 0.000 0.490 53 Y N 0.455 120.783 120.300 0.048 0.000 2.385 53 Y HA 0.284 4.834 4.550 0.001 0.000 0.346 53 Y C 0.211 176.148 175.900 0.063 0.000 1.270 53 Y CA -1.469 56.656 58.100 0.042 0.000 1.472 53 Y CB -0.361 38.115 38.460 0.027 0.000 1.354 53 Y HN 0.436 nan 8.280 nan 0.000 0.611 54 D N 0.839 121.434 120.400 0.325 0.000 2.478 54 D HA -0.027 4.613 4.640 0.001 0.000 0.234 54 D C -0.639 175.836 176.300 0.292 0.000 1.154 54 D CA 0.322 54.460 54.000 0.230 0.000 0.874 54 D CB 0.361 41.240 40.800 0.131 0.000 1.198 54 D HN 0.653 nan 8.370 nan 0.000 0.455 55 Q N 1.363 121.314 119.800 0.252 0.000 2.348 55 Q HA 0.338 4.678 4.340 0.001 0.000 0.265 55 Q C -0.579 175.522 176.000 0.167 0.000 0.998 55 Q CA -0.610 55.328 55.803 0.224 0.000 0.831 55 Q CB 0.995 29.867 28.738 0.224 0.000 1.251 55 Q HN 0.433 nan 8.270 nan 0.000 0.456 56 I N 5.776 126.421 120.570 0.125 0.000 2.452 56 I HA -0.056 4.115 4.170 0.001 0.000 0.287 56 I C 0.903 177.070 176.117 0.082 0.000 1.079 56 I CA 0.286 61.639 61.300 0.089 0.000 1.387 56 I CB 0.969 39.011 38.000 0.070 0.000 1.404 56 I HN 0.759 nan 8.210 nan 0.000 0.522 57 L N 4.927 126.187 121.223 0.061 0.000 2.298 57 L HA 0.200 4.541 4.340 0.001 0.000 0.209 57 L C 0.323 177.225 176.870 0.054 0.000 1.084 57 L CA 0.755 55.620 54.840 0.040 0.000 0.816 57 L CB -0.026 42.022 42.059 -0.017 0.000 0.967 57 L HN 0.614 nan 8.230 nan 0.000 0.460 58 D N -1.471 118.988 120.400 0.098 0.000 2.728 58 D HA 0.278 4.918 4.640 0.001 0.000 0.249 58 D C -1.176 175.353 176.300 0.382 0.000 1.225 58 D CA -0.015 54.099 54.000 0.189 0.000 0.748 58 D CB 1.993 42.854 40.800 0.102 0.000 1.326 58 D HN -0.021 nan 8.370 nan 0.000 0.426 59 T N -1.144 113.626 114.554 0.359 0.000 2.883 59 T HA 0.814 5.164 4.350 0.001 0.000 0.296 59 T C -1.364 173.455 174.700 0.198 0.000 1.117 59 T CA -0.773 61.486 62.100 0.265 0.000 1.006 59 T CB 1.922 70.857 68.868 0.112 0.000 1.191 59 T HN 0.322 nan 8.240 nan 0.000 0.508 60 L N 0.998 122.226 121.223 0.009 0.000 2.676 60 L HA 0.528 4.869 4.340 0.001 0.000 0.262 60 L C -1.784 175.087 176.870 0.002 0.000 0.932 60 L CA -0.620 54.222 54.840 0.003 0.000 0.932 60 L CB 1.653 43.660 42.059 -0.086 0.000 1.355 60 L HN 0.871 nan 8.230 nan 0.000 0.421 61 L N 5.321 126.557 121.223 0.021 0.000 2.319 61 L HA 0.545 4.885 4.340 0.001 0.000 0.280 61 L C -0.499 176.374 176.870 0.006 0.000 1.099 61 L CA -0.532 54.316 54.840 0.013 0.000 0.828 61 L CB 1.293 43.357 42.059 0.008 0.000 1.150 61 L HN 0.376 nan 8.230 nan 0.000 0.442 62 V N 2.908 122.825 119.914 0.004 0.000 2.384 62 V HA 0.923 5.044 4.120 0.001 0.000 0.287 62 V C 0.399 176.501 176.094 0.014 0.000 1.020 62 V CA -0.293 61.968 62.300 -0.065 0.000 0.850 62 V CB 1.170 32.836 31.823 -0.262 0.000 0.987 62 V HN 0.982 nan 8.190 nan 0.000 0.436 63 G N 5.175 113.988 108.800 0.023 0.000 2.316 63 G HA2 0.518 4.479 3.960 0.001 0.000 0.296 63 G HA3 0.518 4.479 3.960 0.001 0.000 0.296 63 G C -3.245 171.684 174.900 0.047 0.000 1.399 63 G CA -0.630 44.505 45.100 0.058 0.000 0.833 63 G HN 0.593 nan 8.290 nan 0.000 0.565 64 P HA 0.552 nan 4.420 nan 0.000 0.274 64 P C -0.552 176.801 177.300 0.088 0.000 1.246 64 P CA -0.455 62.686 63.100 0.068 0.000 0.795 64 P CB 0.930 32.663 31.700 0.054 0.000 1.006 65 I N 1.991 122.628 120.570 0.110 0.000 2.312 65 I HA 0.234 4.404 4.170 0.001 0.000 0.290 65 I C -2.042 174.134 176.117 0.099 0.000 1.008 65 I CA -2.360 59.031 61.300 0.152 0.000 1.226 65 I CB 0.375 38.493 38.000 0.197 0.000 1.371 65 I HN 0.207 nan 8.210 nan 0.000 0.468 66 P HA 0.241 nan 4.420 nan 0.000 0.269 66 P C 0.016 177.330 177.300 0.023 0.000 1.209 66 P CA -0.292 62.825 63.100 0.029 0.000 0.776 66 P CB 0.725 32.426 31.700 0.001 0.000 0.876 67 I N 1.820 122.392 120.570 0.002 0.000 2.587 67 I HA 0.369 4.539 4.170 0.001 0.000 0.284 67 I C 1.321 177.425 176.117 -0.022 0.000 1.134 67 I CA 1.137 62.429 61.300 -0.014 0.000 1.410 67 I CB -0.472 37.513 38.000 -0.025 0.000 1.392 67 I HN 0.656 nan 8.210 nan 0.000 0.545 68 G N 6.473 115.257 108.800 -0.027 0.000 2.291 68 G HA2 0.104 4.065 3.960 0.001 0.000 0.249 68 G HA3 0.104 4.065 3.960 0.001 0.000 0.249 68 G C -1.190 173.669 174.900 -0.068 0.000 1.340 68 G CA -0.959 44.116 45.100 -0.042 0.000 1.017 68 G HN 0.404 nan 8.290 nan 0.000 0.470 69 I N 2.235 122.750 120.570 -0.092 0.000 2.339 69 I HA 0.404 4.574 4.170 0.001 0.000 0.290 69 I C -0.566 175.421 176.117 -0.215 0.000 0.994 69 I CA -0.843 60.376 61.300 -0.136 0.000 1.191 69 I CB 1.663 39.618 38.000 -0.075 0.000 1.343 69 I HN 0.298 nan 8.210 nan 0.000 0.458 70 N N 6.117 124.554 118.700 -0.438 0.000 2.292 70 N HA 0.519 5.259 4.740 0.001 0.000 0.303 70 N C -1.084 174.190 175.510 -0.394 0.000 1.140 70 N CA -0.853 51.874 53.050 -0.538 0.000 0.788 70 N CB 3.040 40.888 38.487 -1.066 0.000 1.361 70 N HN 0.492 nan 8.380 nan 0.000 0.489 71 K N 1.177 121.504 120.400 -0.122 0.000 2.498 71 K HA 0.532 4.853 4.320 0.001 0.000 0.254 71 K C -1.629 175.123 176.600 0.255 0.000 0.933 71 K CA -0.560 55.764 56.287 0.061 0.000 0.806 71 K CB 1.617 34.123 32.500 0.009 0.000 1.301 71 K HN 0.572 nan 8.250 nan 0.000 0.432 72 F N -0.347 119.603 119.950 -0.000 0.000 2.745 72 F HA 0.659 5.186 4.527 0.001 0.000 0.316 72 F C -1.708 174.099 175.800 0.012 0.000 1.155 72 F CA -1.289 56.719 58.000 0.014 0.000 0.937 72 F CB 1.087 40.106 39.000 0.033 0.000 1.361 72 F HN 0.046 nan 8.300 nan 0.000 0.472 73 V N 2.367 122.246 119.914 -0.059 0.000 2.417 73 V HA 0.322 4.443 4.120 0.001 0.000 0.291 73 V C -1.153 174.960 176.094 0.032 0.000 1.024 73 V CA -0.512 61.702 62.300 -0.145 0.000 0.861 73 V CB 1.399 33.211 31.823 -0.018 0.000 0.985 73 V HN 0.623 nan 8.190 nan 0.000 0.436 74 F N 5.061 124.856 119.950 -0.258 0.000 2.334 74 F HA 0.470 4.997 4.527 0.001 0.000 0.367 74 F C 0.239 176.080 175.800 0.069 0.000 1.115 74 F CA -1.416 56.563 58.000 -0.035 0.000 1.116 74 F CB 0.854 39.784 39.000 -0.117 0.000 1.230 74 F HN 0.639 nan 8.300 nan 0.000 0.484 75 E N 4.845 125.118 120.200 0.121 0.000 2.115 75 E HA 0.633 4.983 4.350 0.001 0.000 0.282 75 E C -1.379 175.097 176.600 -0.207 0.000 0.987 75 E CA -0.543 55.831 56.400 -0.044 0.000 0.797 75 E CB 0.809 30.530 29.700 0.034 0.000 1.086 75 E HN 0.701 nan 8.360 nan 0.000 0.397 76 A N 4.768 127.404 122.820 -0.307 0.000 2.330 76 A HA 0.370 4.691 4.320 0.001 0.000 0.327 76 A C -0.697 176.871 177.584 -0.027 0.000 1.155 76 A CA -0.957 50.888 52.037 -0.320 0.000 0.803 76 A CB 0.887 19.542 19.000 -0.575 0.000 1.208 76 A HN 0.731 nan 8.150 nan 0.000 0.477 77 D N 3.161 123.560 120.400 -0.002 0.000 2.419 77 D HA 0.215 4.856 4.640 0.001 0.000 0.236 77 D C -1.976 174.374 176.300 0.082 0.000 1.165 77 D CA -0.273 53.741 54.000 0.024 0.000 0.882 77 D CB 0.257 41.069 40.800 0.020 0.000 1.201 77 D HN 0.334 nan 8.370 nan 0.000 0.443 78 P HA 0.203 nan 4.420 nan 0.000 0.275 78 P C -2.637 174.639 177.300 -0.041 0.000 1.266 78 P CA -1.155 61.903 63.100 -0.071 0.000 0.793 78 P CB -0.589 30.980 31.700 -0.218 0.000 1.074 79 P HA 0.106 nan 4.420 nan 0.000 0.271 79 P C -0.061 177.222 177.300 -0.029 0.000 1.216 79 P CA 0.128 63.128 63.100 -0.168 0.000 0.776 79 P CB 0.024 31.450 31.700 -0.457 0.000 0.881 80 N N 3.088 121.776 118.700 -0.021 0.000 2.411 80 N HA 0.061 4.802 4.740 0.001 0.000 0.259 80 N C 1.085 176.599 175.510 0.006 0.000 1.103 80 N CA 0.010 53.064 53.050 0.007 0.000 0.954 80 N CB 0.007 38.499 38.487 0.009 0.000 1.085 80 N HN 0.407 nan 8.380 nan 0.000 0.485 81 I N 2.614 123.196 120.570 0.020 0.000 2.361 81 I HA -0.254 3.916 4.170 0.001 0.000 0.251 81 I C 0.492 176.593 176.117 -0.027 0.000 1.133 81 I CA 1.218 62.508 61.300 -0.016 0.000 1.413 81 I CB 0.197 38.173 38.000 -0.040 0.000 1.073 81 I HN 0.482 nan 8.210 nan 0.000 0.424 82 D N 0.807 121.198 120.400 -0.015 0.000 2.263 82 D HA -0.140 4.500 4.640 0.001 0.000 0.208 82 D C 1.890 178.180 176.300 -0.017 0.000 0.971 82 D CA 1.082 55.073 54.000 -0.015 0.000 0.867 82 D CB -0.104 40.692 40.800 -0.006 0.000 0.929 82 D HN 0.411 nan 8.370 nan 0.000 0.492 83 L N -0.071 121.142 121.223 -0.016 0.000 2.611 83 L HA 0.167 4.507 4.340 0.001 0.000 0.229 83 L C 0.334 177.181 176.870 -0.037 0.000 1.137 83 L CA 0.028 54.852 54.840 -0.026 0.000 0.901 83 L CB 0.161 42.215 42.059 -0.008 0.000 1.098 83 L HN -0.163 nan 8.230 nan 0.000 0.456 84 L N 1.872 123.079 121.223 -0.027 0.000 2.435 84 L HA 0.266 4.606 4.340 0.001 0.000 0.253 84 L C -1.250 175.604 176.870 -0.026 0.000 1.087 84 L CA -1.105 53.726 54.840 -0.015 0.000 0.950 84 L CB 1.107 43.163 42.059 -0.006 0.000 1.304 84 L HN -0.147 nan 8.230 nan 0.000 0.453 85 P HA -0.176 nan 4.420 nan 0.000 0.219 85 P C 0.172 177.458 177.300 -0.022 0.000 1.150 85 P CA 0.903 63.986 63.100 -0.027 0.000 0.814 85 P CB 0.236 31.918 31.700 -0.030 0.000 0.787 86 Q N 0.203 119.994 119.800 -0.015 0.000 2.771 86 Q HA 0.233 4.574 4.340 0.001 0.000 0.239 86 Q C 0.973 176.966 176.000 -0.011 0.000 1.231 86 Q CA -0.433 55.363 55.803 -0.010 0.000 1.056 86 Q CB 0.586 29.323 28.738 -0.001 0.000 1.284 86 Q HN 0.098 nan 8.270 nan 0.000 0.558 87 L N 1.564 122.768 121.223 -0.032 0.000 2.189 87 L HA -0.251 4.090 4.340 0.001 0.000 0.214 87 L C 2.100 178.938 176.870 -0.054 0.000 1.097 87 L CA 1.993 56.798 54.840 -0.060 0.000 0.764 87 L CB -0.265 41.745 42.059 -0.081 0.000 0.900 87 L HN 0.735 nan 8.230 nan 0.000 0.436 88 S N -0.435 115.247 115.700 -0.029 0.000 2.419 88 S HA -0.174 4.296 4.470 0.001 0.000 0.233 88 S C 1.273 175.878 174.600 0.009 0.000 1.016 88 S CA 1.111 59.301 58.200 -0.017 0.000 0.974 88 S CB -0.540 62.656 63.200 -0.008 0.000 0.786 88 S HN 0.640 nan 8.310 nan 0.000 0.492 89 D N 2.092 122.509 120.400 0.029 0.000 2.336 89 D HA -0.006 4.635 4.640 0.001 0.000 0.229 89 D C 1.647 178.022 176.300 0.126 0.000 1.061 89 D CA 0.572 54.612 54.000 0.067 0.000 0.875 89 D CB -0.497 40.344 40.800 0.069 0.000 0.904 89 D HN 0.521 nan 8.370 nan 0.000 0.525 90 V N -1.875 118.102 119.914 0.106 0.000 3.141 90 V HA 0.128 4.249 4.120 0.001 0.000 0.265 90 V C 0.802 176.993 176.094 0.162 0.000 1.126 90 V CA 0.113 62.527 62.300 0.190 0.000 1.141 90 V CB -0.835 30.970 31.823 -0.030 0.000 0.743 90 V HN 0.087 nan 8.190 nan 0.000 0.492 91 L N 1.293 122.569 121.223 0.089 0.000 2.379 91 L HA 0.744 5.085 4.340 0.001 0.000 0.269 91 L C 1.345 178.270 176.870 0.092 0.000 1.084 91 L CA 0.463 55.352 54.840 0.082 0.000 0.802 91 L CB 0.689 42.773 42.059 0.041 0.000 1.175 91 L HN 0.490 nan 8.230 nan 0.000 0.448 92 G N 1.661 110.515 108.800 0.090 0.000 2.550 92 G HA2 -0.244 3.717 3.960 0.001 0.000 0.277 92 G HA3 -0.244 3.717 3.960 0.001 0.000 0.277 92 G C -0.500 174.463 174.900 0.105 0.000 1.190 92 G CA -0.327 44.822 45.100 0.081 0.000 0.971 92 G HN 0.485 nan 8.290 nan 0.000 0.559 93 V N 2.325 122.290 119.914 0.085 0.000 2.347 93 V HA 0.644 4.765 4.120 0.001 0.000 0.280 93 V C 0.966 177.133 176.094 0.122 0.000 1.021 93 V CA 0.455 62.817 62.300 0.103 0.000 0.847 93 V CB 0.556 32.403 31.823 0.040 0.000 0.990 93 V HN 1.375 nan 8.190 nan 0.000 0.444 94 T N 2.492 117.131 114.554 0.142 0.000 2.844 94 T HA 0.829 5.180 4.350 0.001 0.000 0.274 94 T C -0.477 174.281 174.700 0.096 0.000 0.991 94 T CA -0.800 61.339 62.100 0.066 0.000 0.983 94 T CB 1.991 70.832 68.868 -0.046 0.000 1.310 94 T HN 0.245 nan 8.240 nan 0.000 0.596 95 V N 0.718 120.598 119.914 -0.056 0.000 2.823 95 V HA 0.571 4.692 4.120 0.001 0.000 0.312 95 V C -0.822 175.211 176.094 -0.102 0.000 1.072 95 V CA -1.007 61.260 62.300 -0.055 0.000 0.937 95 V CB 1.867 33.639 31.823 -0.086 0.000 1.013 95 V HN 0.774 nan 8.190 nan 0.000 0.430 96 I N 4.497 125.065 120.570 -0.003 0.000 2.436 96 I HA 0.469 4.639 4.170 0.001 0.000 0.289 96 I C -0.746 175.401 176.117 0.049 0.000 1.010 96 I CA -0.343 60.961 61.300 0.007 0.000 1.098 96 I CB 1.909 39.936 38.000 0.044 0.000 1.266 96 I HN 0.401 nan 8.210 nan 0.000 0.434 97 L N 6.647 127.866 121.223 -0.006 0.000 2.280 97 L HA 0.416 4.757 4.340 0.001 0.000 0.287 97 L C -0.402 176.463 176.870 -0.007 0.000 1.023 97 L CA -0.745 54.097 54.840 0.004 0.000 0.819 97 L CB 1.744 43.793 42.059 -0.015 0.000 1.212 97 L HN 0.347 nan 8.230 nan 0.000 0.420 98 L N 4.534 125.769 121.223 0.021 0.000 2.261 98 L HA 0.489 4.829 4.340 0.001 0.000 0.289 98 L C 0.183 177.103 176.870 0.084 0.000 1.059 98 L CA 0.465 55.320 54.840 0.026 0.000 0.816 98 L CB 0.860 42.914 42.059 -0.008 0.000 1.191 98 L HN 0.717 nan 8.230 nan 0.000 0.431 99 S N 3.909 119.647 115.700 0.064 0.000 2.599 99 S HA 0.769 5.240 4.470 0.001 0.000 0.287 99 S C -0.866 173.539 174.600 -0.324 0.000 1.105 99 S CA -0.856 57.283 58.200 -0.102 0.000 0.899 99 S CB 1.587 64.723 63.200 -0.106 0.000 1.100 99 S HN 0.764 nan 8.310 nan 0.000 0.482 100 C N 1.292 120.155 119.300 -0.729 0.000 2.698 100 C HA 0.914 5.375 4.460 0.001 0.000 0.309 100 C C -0.320 174.084 174.990 -0.978 0.000 1.186 100 C CA 0.157 58.468 59.018 -1.179 0.000 1.474 100 C CB 0.515 27.030 27.740 -2.041 0.000 2.020 100 C HN 1.322 nan 8.230 nan 0.000 0.474 101 A N 3.741 126.228 122.820 -0.554 0.000 2.386 101 A HA 0.766 5.087 4.320 0.001 0.000 0.311 101 A C -1.854 175.737 177.584 0.012 0.000 1.068 101 A CA -0.360 51.535 52.037 -0.235 0.000 0.743 101 A CB 1.093 19.966 19.000 -0.212 0.000 1.258 101 A HN 1.076 nan 8.150 nan 0.000 0.429 102 Y N 0.995 121.250 120.300 -0.075 0.000 2.328 102 Y HA 0.441 4.991 4.550 0.001 0.000 0.336 102 Y C 0.343 176.139 175.900 -0.172 0.000 0.960 102 Y CA -0.132 57.882 58.100 -0.144 0.000 1.134 102 Y CB 1.007 39.267 38.460 -0.335 0.000 1.166 102 Y HN 0.987 nan 8.280 nan 0.000 0.464 103 E N 5.016 124.880 120.200 -0.560 0.000 2.297 103 E HA -0.321 4.029 4.350 0.001 0.000 0.228 103 E C -0.530 175.930 176.600 -0.233 0.000 1.213 103 E CA 1.028 57.175 56.400 -0.420 0.000 0.712 103 E CB -0.870 28.545 29.700 -0.476 0.000 1.202 103 E HN 0.912 nan 8.360 nan 0.000 0.376 104 D N -1.590 118.694 120.400 -0.193 0.000 3.076 104 D HA -0.174 4.466 4.640 0.001 0.000 0.218 104 D C -0.485 175.730 176.300 -0.142 0.000 1.156 104 D CA 0.909 54.819 54.000 -0.150 0.000 0.921 104 D CB -0.890 39.833 40.800 -0.129 0.000 1.113 104 D HN 0.369 nan 8.370 nan 0.000 0.418 105 N N 1.326 119.941 118.700 -0.142 0.000 2.443 105 N HA 0.192 4.932 4.740 0.001 0.000 0.269 105 N C -0.324 175.119 175.510 -0.112 0.000 0.985 105 N CA -0.275 52.696 53.050 -0.132 0.000 0.921 105 N CB 1.789 40.193 38.487 -0.138 0.000 1.195 105 N HN 0.218 nan 8.380 nan 0.000 0.492 106 E N 1.938 122.053 120.200 -0.142 0.000 2.290 106 E HA 0.047 4.397 4.350 0.001 0.000 0.277 106 E C 0.024 176.628 176.600 0.006 0.000 1.035 106 E CA -0.194 56.109 56.400 -0.161 0.000 0.873 106 E CB 0.361 29.946 29.700 -0.192 0.000 1.029 106 E HN 0.559 nan 8.360 nan 0.000 0.419 107 F N 3.317 123.249 119.950 -0.030 0.000 2.727 107 F HA 0.411 4.939 4.527 0.001 0.000 0.302 107 F C -0.330 175.510 175.800 0.066 0.000 1.107 107 F CA -0.478 57.545 58.000 0.038 0.000 1.277 107 F CB 0.641 39.554 39.000 -0.144 0.000 1.079 107 F HN 0.197 nan 8.300 nan 0.000 0.594 108 V N 1.411 121.063 119.914 -0.436 0.000 2.969 108 V HA 0.551 4.671 4.120 0.001 0.000 0.304 108 V C -1.536 174.424 176.094 -0.223 0.000 1.192 108 V CA -0.806 61.310 62.300 -0.308 0.000 0.962 108 V CB 2.377 34.057 31.823 -0.238 0.000 1.045 108 V HN 0.368 nan 8.190 nan 0.000 0.428 109 R N 4.491 124.922 120.500 -0.115 0.000 2.514 109 R HA 0.762 5.103 4.340 0.001 0.000 0.296 109 R C -2.352 173.913 176.300 -0.058 0.000 1.012 109 R CA -0.406 55.673 56.100 -0.036 0.000 0.897 109 R CB 2.181 32.528 30.300 0.077 0.000 1.184 109 R HN 0.528 nan 8.270 nan 0.000 0.440 110 V N 3.639 123.535 119.914 -0.030 0.000 2.350 110 V HA 0.521 4.642 4.120 0.001 0.000 0.285 110 V C 0.411 176.413 176.094 -0.154 0.000 1.014 110 V CA -0.658 61.585 62.300 -0.095 0.000 0.831 110 V CB 1.488 33.322 31.823 0.019 0.000 1.000 110 V HN 0.888 nan 8.190 nan 0.000 0.433 111 G N 3.608 112.240 108.800 -0.281 0.000 2.356 111 G HA2 0.638 4.599 3.960 0.001 0.000 0.322 111 G HA3 0.638 4.599 3.960 0.001 0.000 0.322 111 G C -1.444 173.190 174.900 -0.442 0.000 1.125 111 G CA -0.241 44.706 45.100 -0.254 0.000 0.885 111 G HN 0.481 nan 8.290 nan 0.000 0.467 112 Y N -0.052 120.161 120.300 -0.145 0.000 2.536 112 Y HA 0.478 5.029 4.550 0.001 0.000 0.347 112 Y C -0.363 175.395 175.900 -0.237 0.000 1.000 112 Y CA -0.732 57.299 58.100 -0.115 0.000 1.051 112 Y CB 2.084 40.568 38.460 0.041 0.000 1.259 112 Y HN 0.534 nan 8.280 nan 0.000 0.468 113 Y N 0.610 121.040 120.300 0.217 0.000 2.320 113 Y HA 0.591 5.141 4.550 0.001 0.000 0.324 113 Y C -0.384 175.612 175.900 0.161 0.000 1.190 113 Y CA -0.723 57.462 58.100 0.142 0.000 1.215 113 Y CB 1.305 39.822 38.460 0.095 0.000 1.221 113 Y HN 0.161 nan 8.280 nan 0.000 0.486 114 V N 2.651 122.750 119.914 0.308 0.000 2.638 114 V HA 0.288 4.408 4.120 0.001 0.000 0.306 114 V C -0.982 175.236 176.094 0.208 0.000 1.052 114 V CA -1.196 61.241 62.300 0.229 0.000 0.885 114 V CB 1.897 33.847 31.823 0.211 0.000 0.999 114 V HN 0.692 nan 8.190 nan 0.000 0.424 115 N N 3.330 122.136 118.700 0.176 0.000 2.421 115 N HA 0.491 5.231 4.740 0.001 0.000 0.285 115 N C -0.886 174.726 175.510 0.170 0.000 1.027 115 N CA -0.406 52.733 53.050 0.148 0.000 0.918 115 N CB 0.977 39.534 38.487 0.116 0.000 1.152 115 N HN 0.730 nan 8.380 nan 0.000 0.485 116 N N 2.128 120.930 118.700 0.169 0.000 2.352 116 N HA 0.363 5.104 4.740 0.001 0.000 0.291 116 N C -1.345 174.260 175.510 0.158 0.000 1.040 116 N CA -0.554 52.616 53.050 0.199 0.000 0.864 116 N CB 2.036 40.672 38.487 0.249 0.000 1.440 116 N HN 0.443 nan 8.380 nan 0.000 0.483 117 E N 1.265 121.572 120.200 0.179 0.000 2.383 117 E HA 0.344 4.695 4.350 0.001 0.000 0.275 117 E C -0.856 175.852 176.600 0.179 0.000 0.918 117 E CA -0.560 55.927 56.400 0.145 0.000 0.764 117 E CB 2.866 32.635 29.700 0.115 0.000 1.252 117 E HN 0.472 nan 8.360 nan 0.000 0.449 118 M N 1.125 120.802 119.600 0.127 0.000 2.423 118 M HA 0.264 4.745 4.480 0.001 0.000 0.335 118 M C 0.259 176.642 176.300 0.140 0.000 1.177 118 M CA -0.303 55.074 55.300 0.128 0.000 1.038 118 M CB 1.116 33.754 32.600 0.063 0.000 1.641 118 M HN 0.359 nan 8.290 nan 0.000 0.455 131 I N -0.568 120.000 120.570 -0.002 0.000 2.996 131 I HA 0.057 4.227 4.170 0.001 0.000 0.311 131 I C -0.685 175.430 176.117 -0.003 0.000 1.219 131 I CA 0.506 61.805 61.300 -0.002 0.000 1.452 131 I CB -0.772 37.227 38.000 -0.002 0.000 1.319 131 I HN 0.542 nan 8.210 nan 0.000 0.564 132 K N 5.315 125.713 120.400 -0.004 0.000 2.270 132 K HA 0.422 4.743 4.320 0.001 0.000 0.255 132 K C -0.350 176.247 176.600 -0.005 0.000 0.936 132 K CA -0.963 55.322 56.287 -0.005 0.000 0.809 132 K CB 2.030 34.526 32.500 -0.005 0.000 1.131 132 K HN 0.453 nan 8.250 nan 0.000 0.427 133 K N 1.412 121.809 120.400 -0.006 0.000 2.569 133 K HA -0.037 4.284 4.320 0.001 0.000 0.280 133 K C 0.085 176.680 176.600 -0.009 0.000 0.984 133 K CA 0.043 56.326 56.287 -0.007 0.000 1.064 133 K CB 0.180 32.675 32.500 -0.007 0.000 0.866 133 K HN 0.404 nan 8.250 nan 0.000 0.492 134 V N -0.089 119.820 119.914 -0.010 0.000 2.769 134 V HA 0.476 4.596 4.120 0.001 0.000 0.312 134 V C -0.368 175.716 176.094 -0.017 0.000 1.058 134 V CA -0.975 61.318 62.300 -0.012 0.000 0.952 134 V CB 1.697 33.514 31.823 -0.011 0.000 1.019 134 V HN 0.719 nan 8.190 nan 0.000 0.445 135 K N 2.582 122.969 120.400 -0.022 0.000 2.110 135 K HA 0.618 4.938 4.320 0.001 0.000 0.263 135 K C -0.702 175.876 176.600 -0.036 0.000 0.975 135 K CA -0.741 55.528 56.287 -0.030 0.000 0.895 135 K CB 1.897 34.378 32.500 -0.033 0.000 1.060 135 K HN 0.711 nan 8.250 nan 0.000 0.448 136 V N 3.870 123.756 119.914 -0.047 0.000 2.539 136 V HA -0.110 4.011 4.120 0.001 0.000 0.300 136 V C 0.133 176.181 176.094 -0.077 0.000 1.019 136 V CA 0.465 62.728 62.300 -0.062 0.000 1.160 136 V CB 0.186 31.960 31.823 -0.082 0.000 0.901 136 V HN 0.776 nan 8.190 nan 0.000 0.481 137 D N 4.280 124.642 120.400 -0.065 0.000 2.313 137 D HA 0.176 4.817 4.640 0.001 0.000 0.239 137 D C 0.565 176.805 176.300 -0.099 0.000 1.142 137 D CA -0.418 53.541 54.000 -0.068 0.000 0.847 137 D CB 1.348 42.124 40.800 -0.040 0.000 1.082 137 D HN 0.360 nan 8.370 nan 0.000 0.480 138 I N 3.260 123.750 120.570 -0.133 0.000 2.439 138 I HA -0.160 4.010 4.170 0.001 0.000 0.251 138 I C 2.078 178.116 176.117 -0.132 0.000 1.139 138 I CA 1.089 62.272 61.300 -0.195 0.000 1.438 138 I CB -0.168 37.694 38.000 -0.231 0.000 1.085 138 I HN 0.508 nan 8.210 nan 0.000 0.427 139 S N -0.656 114.986 115.700 -0.097 0.000 2.547 139 S HA -0.093 4.377 4.470 0.001 0.000 0.235 139 S C 1.664 176.204 174.600 -0.100 0.000 0.980 139 S CA 0.703 58.844 58.200 -0.097 0.000 0.941 139 S CB -0.486 62.674 63.200 -0.066 0.000 0.763 139 S HN 0.479 nan 8.310 nan 0.000 0.532 140 K N 0.608 120.967 120.400 -0.068 0.000 2.387 140 K HA 0.326 4.646 4.320 0.001 0.000 0.203 140 K C -0.813 175.804 176.600 0.029 0.000 1.030 140 K CA -0.110 56.178 56.287 0.001 0.000 1.099 140 K CB 1.179 33.702 32.500 0.037 0.000 0.863 140 K HN 0.221 nan 8.250 nan 0.000 0.529 141 V N 1.287 121.162 119.914 -0.065 0.000 2.439 141 V HA 0.249 4.370 4.120 0.001 0.000 0.282 141 V C -0.751 175.282 176.094 -0.102 0.000 1.039 141 V CA -0.708 61.595 62.300 0.005 0.000 0.913 141 V CB 0.702 32.503 31.823 -0.036 0.000 0.983 141 V HN 0.150 nan 8.190 nan 0.000 0.460 142 W N 4.482 125.829 121.300 0.079 0.000 2.573 142 W HA 0.719 5.380 4.660 0.001 0.000 0.326 142 W C 0.340 176.915 176.519 0.094 0.000 1.049 142 W CA -0.688 56.696 57.345 0.065 0.000 1.220 142 W CB 1.375 30.854 29.460 0.031 0.000 1.373 142 W HN 0.552 nan 8.180 nan 0.000 0.507 143 R N 0.992 121.626 120.500 0.224 0.000 2.668 143 R HA 0.850 5.191 4.340 0.001 0.000 0.279 143 R C -0.756 175.650 176.300 0.176 0.000 0.976 143 R CA -0.933 55.282 56.100 0.191 0.000 0.978 143 R CB 1.950 32.317 30.300 0.112 0.000 1.133 143 R HN 0.290 nan 8.270 nan 0.000 0.484 144 S N 2.954 118.744 115.700 0.151 0.000 2.779 144 S HA 0.389 4.859 4.470 0.001 0.000 0.293 144 S C -0.534 174.129 174.600 0.104 0.000 1.150 144 S CA -0.862 57.404 58.200 0.110 0.000 1.057 144 S CB 0.566 63.827 63.200 0.101 0.000 1.021 144 S HN 0.600 nan 8.310 nan 0.000 0.485 145 I N 5.041 125.646 120.570 0.059 0.000 2.416 145 I HA 0.232 4.402 4.170 0.001 0.000 0.288 145 I C 0.210 176.371 176.117 0.074 0.000 1.051 145 I CA -0.529 60.803 61.300 0.054 0.000 1.375 145 I CB 0.994 38.943 38.000 -0.085 0.000 1.407 145 I HN 0.530 nan 8.210 nan 0.000 0.516 146 L N 7.130 128.456 121.223 0.172 0.000 2.384 146 L HA 0.172 4.512 4.340 0.001 0.000 0.258 146 L C 1.500 178.545 176.870 0.292 0.000 1.266 146 L CA -0.107 54.854 54.840 0.202 0.000 1.162 146 L CB -0.130 42.069 42.059 0.234 0.000 1.375 146 L HN 0.786 nan 8.230 nan 0.000 0.420 147 A N 0.785 123.718 122.820 0.189 0.000 2.168 147 A HA -0.056 4.264 4.320 0.001 0.000 0.215 147 A C 1.852 179.606 177.584 0.283 0.000 1.152 147 A CA 0.793 52.976 52.037 0.243 0.000 0.716 147 A CB -0.031 18.972 19.000 0.005 0.000 0.794 147 A HN 0.552 nan 8.150 nan 0.000 0.465 148 E N 0.178 120.487 120.200 0.182 0.000 2.442 148 E HA 0.023 4.373 4.350 0.001 0.000 0.195 148 E C 0.172 176.842 176.600 0.117 0.000 1.030 148 E CA 0.512 56.989 56.400 0.129 0.000 0.869 148 E CB 0.138 29.889 29.700 0.086 0.000 0.857 148 E HN 0.396 nan 8.360 nan 0.000 0.505 149 K N 1.703 122.188 120.400 0.141 0.000 3.174 149 K HA 0.247 4.568 4.320 0.001 0.000 0.207 149 K C -2.369 174.234 176.600 0.003 0.000 1.190 149 K CA -1.429 54.912 56.287 0.089 0.000 1.054 149 K CB 1.018 33.591 32.500 0.122 0.000 1.154 149 K HN 0.074 nan 8.250 nan 0.000 0.495 150 P HA 0.120 nan 4.420 nan 0.000 0.271 150 P C -0.267 176.878 177.300 -0.257 0.000 1.216 150 P CA -0.238 62.617 63.100 -0.409 0.000 0.771 150 P CB 0.842 32.310 31.700 -0.386 0.000 0.864 151 R N 2.318 122.636 120.500 -0.302 0.000 2.215 151 R HA 0.378 4.719 4.340 0.001 0.000 0.337 151 R C -0.496 175.698 176.300 -0.176 0.000 1.010 151 R CA -0.824 55.166 56.100 -0.184 0.000 0.871 151 R CB 0.986 31.195 30.300 -0.152 0.000 1.134 151 R HN 0.316 nan 8.270 nan 0.000 0.477 152 V N 2.920 122.757 119.914 -0.129 0.000 2.567 152 V HA 0.397 4.518 4.120 0.001 0.000 0.289 152 V C 0.391 176.401 176.094 -0.140 0.000 1.049 152 V CA -0.170 62.060 62.300 -0.116 0.000 0.969 152 V CB 1.873 33.653 31.823 -0.073 0.000 0.995 152 V HN 0.681 nan 8.190 nan 0.000 0.471 153 T N 5.050 119.480 114.554 -0.206 0.000 3.011 153 T HA 0.452 4.802 4.350 0.001 0.000 0.303 153 T C -0.417 173.912 174.700 -0.620 0.000 0.997 153 T CA -0.713 61.165 62.100 -0.371 0.000 1.007 153 T CB 1.081 69.745 68.868 -0.340 0.000 1.017 153 T HN 0.569 nan 8.240 nan 0.000 0.443 154 R N 1.873 122.048 120.500 -0.541 0.000 2.404 154 R HA 0.699 5.040 4.340 0.001 0.000 0.291 154 R C -0.996 174.858 176.300 -0.742 0.000 1.025 154 R CA -0.552 55.274 56.100 -0.458 0.000 0.991 154 R CB 0.875 31.092 30.300 -0.137 0.000 1.053 154 R HN 0.437 nan 8.270 nan 0.000 0.479 155 F N 0.162 120.151 119.950 0.066 0.000 2.563 155 F HA 0.337 4.864 4.527 0.001 0.000 0.316 155 F C 0.157 175.998 175.800 0.069 0.000 1.076 155 F CA -1.170 56.854 58.000 0.040 0.000 0.921 155 F CB 1.346 40.342 39.000 -0.008 0.000 1.209 155 F HN 0.361 nan 8.300 nan 0.000 0.462 156 N N 2.668 121.498 118.700 0.218 0.000 2.470 156 N HA 0.560 5.300 4.740 0.001 0.000 0.268 156 N C -0.748 174.807 175.510 0.074 0.000 1.136 156 N CA -0.282 52.854 53.050 0.142 0.000 0.961 156 N CB 0.790 39.342 38.487 0.108 0.000 1.067 156 N HN 0.596 nan 8.380 nan 0.000 0.468 157 I N -1.282 119.269 120.570 -0.030 0.000 3.206 157 I HA 0.457 4.628 4.170 0.001 0.000 0.313 157 I C 0.562 176.553 176.117 -0.210 0.000 1.103 157 I CA -0.915 60.264 61.300 -0.203 0.000 0.985 157 I CB 1.896 39.636 38.000 -0.433 0.000 1.240 157 I HN 0.190 nan 8.210 nan 0.000 0.464 158 Q N 0.688 120.379 119.800 -0.180 0.000 2.354 158 Q HA 0.172 4.513 4.340 0.001 0.000 0.203 158 Q C -0.309 175.748 176.000 0.094 0.000 0.933 158 Q CA 1.155 56.947 55.803 -0.018 0.000 0.901 158 Q CB -0.139 28.599 28.738 0.001 0.000 1.007 158 Q HN 0.755 nan 8.270 nan 0.000 0.495 159 W N -0.226 121.093 121.300 0.032 0.000 2.034 159 W HA -0.357 4.304 4.660 0.001 0.000 0.277 159 W C 0.362 176.939 176.519 0.098 0.000 1.199 159 W CA 1.135 58.444 57.345 -0.060 0.000 1.148 159 W CB -1.520 27.790 29.460 -0.249 0.000 0.887 159 W HN 0.077 nan 8.180 nan 0.000 0.537 160 D N 0.000 120.586 120.400 0.310 0.000 6.856 160 D HA 0.000 4.641 4.640 0.001 0.000 0.175 160 D CA 0.000 54.119 54.000 0.198 0.000 0.868 160 D CB 0.000 40.892 40.800 0.153 0.000 0.688 160 D HN 0.000 nan 8.370 nan 0.000 0.683