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 2dze_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIVNILSVNV LNNPAKFSDP YKFEITFECL EPLKSDLEWK LTYVGSATSQ DATA SEQUENCE SYDQILDTLL VGPIPIGINK FVFEADPPNI DLLPQLSDVL GVTVILLSCA DATA SEQUENCE YEDNEFVRVG YYVNNEMEGL NLQEMDDAEI KKVKVDISKV WRSILAEKPR DATA SEQUENCE VTRFNIQWDN 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 0.000 174.273 174.600 -0.545 0.000 1.055 2 S CA 0.000 58.142 58.200 -0.098 0.000 1.107 2 S CB 0.000 63.275 63.200 0.125 0.000 0.593 3 I N 1.287 121.057 120.570 -1.334 0.000 2.614 3 I HA -0.007 4.166 4.170 0.005 0.000 0.258 3 I C 0.099 175.768 176.117 -0.746 0.000 1.189 3 I CA 1.159 61.782 61.300 -1.127 0.000 1.462 3 I CB 0.176 37.253 38.000 -1.539 0.000 1.092 3 I HN 0.533 nan 8.210 nan 0.000 0.442 4 V N 0.827 120.303 119.914 -0.730 0.000 2.531 4 V HA 0.350 4.473 4.120 0.005 0.000 0.301 4 V C -0.781 175.349 176.094 0.061 0.000 1.034 4 V CA -0.768 61.389 62.300 -0.239 0.000 0.865 4 V CB 1.684 33.348 31.823 -0.265 0.000 0.995 4 V HN 0.167 nan 8.190 nan 0.000 0.424 5 N N 4.072 122.883 118.700 0.183 0.000 2.354 5 N HA 0.520 5.263 4.740 0.005 0.000 0.287 5 N C -0.908 174.803 175.510 0.335 0.000 1.016 5 N CA -0.509 52.677 53.050 0.227 0.000 0.871 5 N CB 1.420 39.987 38.487 0.133 0.000 1.299 5 N HN 0.619 nan 8.380 nan 0.000 0.482 6 I N 4.622 125.399 120.570 0.346 0.000 2.396 6 I HA 0.080 4.253 4.170 0.005 0.000 0.289 6 I C 1.052 177.328 176.117 0.264 0.000 1.056 6 I CA -0.220 61.312 61.300 0.387 0.000 1.365 6 I CB 0.847 39.072 38.000 0.375 0.000 1.407 6 I HN 0.562 nan 8.210 nan 0.000 0.509 7 L N 4.266 125.638 121.223 0.248 0.000 2.298 7 L HA 0.138 4.480 4.340 0.005 0.000 0.209 7 L C 0.844 177.794 176.870 0.132 0.000 1.084 7 L CA 0.643 55.578 54.840 0.158 0.000 0.816 7 L CB 0.042 42.175 42.059 0.124 0.000 0.967 7 L HN 0.611 nan 8.230 nan 0.000 0.460 8 S N -0.740 115.049 115.700 0.147 0.000 2.543 8 S HA 0.557 5.030 4.470 0.005 0.000 0.273 8 S C -1.311 173.364 174.600 0.125 0.000 1.152 8 S CA -0.539 57.729 58.200 0.115 0.000 0.910 8 S CB 1.792 65.034 63.200 0.071 0.000 1.105 8 S HN -0.188 nan 8.310 nan 0.000 0.465 9 V N 5.137 125.135 119.914 0.141 0.000 2.483 9 V HA 0.592 4.715 4.120 0.005 0.000 0.297 9 V C -0.780 175.363 176.094 0.083 0.000 1.027 9 V CA -0.883 61.509 62.300 0.154 0.000 0.855 9 V CB 1.819 33.828 31.823 0.310 0.000 0.995 9 V HN 0.848 nan 8.190 nan 0.000 0.424 10 N N 2.608 121.305 118.700 -0.005 0.000 2.342 10 N HA 0.511 5.254 4.740 0.005 0.000 0.293 10 N C -0.665 174.704 175.510 -0.235 0.000 1.026 10 N CA -0.378 52.616 53.050 -0.093 0.000 0.857 10 N CB 2.529 40.972 38.487 -0.073 0.000 1.256 10 N HN 0.399 nan 8.380 nan 0.000 0.484 11 V N 4.000 123.695 119.914 -0.366 0.000 2.389 11 V HA 0.140 4.263 4.120 0.005 0.000 0.264 11 V C 1.909 177.824 176.094 -0.298 0.000 1.049 11 V CA -0.242 61.735 62.300 -0.537 0.000 0.932 11 V CB 0.517 31.961 31.823 -0.631 0.000 1.011 11 V HN 0.597 nan 8.190 nan 0.000 0.475 12 L N 3.566 124.641 121.223 -0.247 0.000 2.093 12 L HA -0.000 4.343 4.340 0.005 0.000 0.208 12 L C 0.950 177.749 176.870 -0.119 0.000 1.085 12 L CA 0.948 55.702 54.840 -0.144 0.000 0.755 12 L CB -0.111 41.884 42.059 -0.106 0.000 0.904 12 L HN 0.892 nan 8.230 nan 0.000 0.435 13 N N 0.148 118.765 118.700 -0.138 0.000 2.626 13 N HA 0.224 4.967 4.740 0.005 0.000 0.249 13 N C -1.271 174.186 175.510 -0.088 0.000 1.021 13 N CA -0.280 52.715 53.050 -0.091 0.000 0.886 13 N CB 1.215 39.650 38.487 -0.085 0.000 1.149 13 N HN -0.035 nan 8.380 nan 0.000 0.517 14 N N 2.012 120.680 118.700 -0.053 0.000 2.648 14 N HA 0.331 5.074 4.740 0.005 0.000 0.272 14 N C -2.723 172.784 175.510 -0.005 0.000 1.118 14 N CA -0.671 52.357 53.050 -0.037 0.000 0.973 14 N CB 1.825 40.252 38.487 -0.100 0.000 1.565 14 N HN 0.373 nan 8.380 nan 0.000 0.542 15 P HA 0.676 nan 4.420 nan 0.000 0.275 15 P C -1.225 176.199 177.300 0.207 0.000 1.270 15 P CA -0.570 62.601 63.100 0.118 0.000 0.791 15 P CB 0.907 32.683 31.700 0.127 0.000 1.089 16 A N -0.372 122.609 122.820 0.269 0.000 2.610 16 A HA 0.513 4.836 4.320 0.005 0.000 0.291 16 A C -0.716 176.853 177.584 -0.025 0.000 1.086 16 A CA -0.837 51.273 52.037 0.123 0.000 0.677 16 A CB 1.111 20.065 19.000 -0.076 0.000 1.278 16 A HN 0.383 nan 8.150 nan 0.000 0.414 17 K N 0.396 120.543 120.400 -0.421 0.000 2.380 17 K HA 0.121 4.444 4.320 0.005 0.000 0.267 17 K C 0.795 177.247 176.600 -0.246 0.000 0.990 17 K CA -0.114 55.834 56.287 -0.564 0.000 0.946 17 K CB 0.092 32.241 32.500 -0.584 0.000 0.937 17 K HN 0.720 nan 8.250 nan 0.000 0.491 18 F N 1.973 121.754 119.950 -0.281 0.000 2.120 18 F HA -0.252 4.279 4.527 0.005 0.000 0.300 18 F C 1.727 177.381 175.800 -0.242 0.000 1.095 18 F CA 1.815 59.701 58.000 -0.190 0.000 1.249 18 F CB 0.175 39.099 39.000 -0.127 0.000 0.995 18 F HN 0.454 nan 8.300 nan 0.000 0.480 19 S N -0.390 115.301 115.700 -0.015 0.000 2.603 19 S HA -0.027 4.446 4.470 0.005 0.000 0.220 19 S C -0.078 174.386 174.600 -0.227 0.000 0.967 19 S CA -0.020 58.126 58.200 -0.091 0.000 0.920 19 S CB -0.497 62.701 63.200 -0.004 0.000 0.773 19 S HN 0.263 nan 8.310 nan 0.000 0.529 20 D N 2.786 123.003 120.400 -0.305 0.000 2.350 20 D HA 0.273 4.916 4.640 0.005 0.000 0.249 20 D C -2.466 173.605 176.300 -0.381 0.000 1.119 20 D CA -1.818 52.010 54.000 -0.287 0.000 0.886 20 D CB 0.573 41.209 40.800 -0.272 0.000 1.195 20 D HN 0.030 nan 8.370 nan 0.000 0.437 21 P HA -0.042 nan 4.420 nan 0.000 0.266 21 P C -0.596 176.555 177.300 -0.250 0.000 1.193 21 P CA 0.309 63.286 63.100 -0.205 0.000 0.770 21 P CB 0.186 31.842 31.700 -0.073 0.000 0.836 22 Y N 1.451 121.701 120.300 -0.082 0.000 2.359 22 Y HA 0.239 4.791 4.550 0.004 0.000 0.330 22 Y C 1.167 177.049 175.900 -0.029 0.000 1.143 22 Y CA 0.485 58.557 58.100 -0.047 0.000 1.318 22 Y CB 0.731 39.232 38.460 0.069 0.000 1.234 22 Y HN 0.120 nan 8.280 nan 0.000 0.522 23 K N 4.089 124.521 120.400 0.054 0.000 2.535 23 K HA 0.382 4.705 4.320 0.005 0.000 0.253 23 K C -1.716 174.826 176.600 -0.096 0.000 0.953 23 K CA -0.391 55.908 56.287 0.021 0.000 0.863 23 K CB 0.985 33.465 32.500 -0.033 0.000 1.111 23 K HN 0.460 nan 8.250 nan 0.000 0.431 24 F N 1.837 121.726 119.950 -0.101 0.000 2.402 24 F HA 0.196 4.726 4.527 0.004 0.000 0.355 24 F C 0.488 176.164 175.800 -0.207 0.000 1.123 24 F CA -0.694 57.222 58.000 -0.140 0.000 1.021 24 F CB 1.488 40.402 39.000 -0.144 0.000 1.160 24 F HN 0.431 nan 8.300 nan 0.000 0.451 25 E N 5.252 125.399 120.200 -0.088 0.000 2.130 25 E HA 0.456 4.809 4.350 0.005 0.000 0.284 25 E C -1.055 175.434 176.600 -0.184 0.000 1.018 25 E CA -0.291 56.009 56.400 -0.167 0.000 0.817 25 E CB 0.682 30.317 29.700 -0.110 0.000 1.078 25 E HN 0.550 nan 8.360 nan 0.000 0.396 26 I N 4.015 124.354 120.570 -0.385 0.000 2.406 26 I HA 0.243 4.416 4.170 0.005 0.000 0.290 26 I C -0.448 175.609 176.117 -0.101 0.000 0.999 26 I CA -0.590 60.530 61.300 -0.300 0.000 1.124 26 I CB 2.199 39.796 38.000 -0.672 0.000 1.289 26 I HN 0.405 nan 8.210 nan 0.000 0.441 27 T N 6.554 121.146 114.554 0.063 0.000 2.797 27 T HA 0.699 5.052 4.350 0.005 0.000 0.279 27 T C -0.628 174.237 174.700 0.275 0.000 0.991 27 T CA -0.445 61.711 62.100 0.095 0.000 0.979 27 T CB 0.922 69.814 68.868 0.040 0.000 0.943 27 T HN 0.412 nan 8.240 nan 0.000 0.444 28 F N -0.105 119.961 119.950 0.193 0.000 2.643 28 F HA 0.764 5.293 4.527 0.003 0.000 0.314 28 F C -0.625 175.272 175.800 0.162 0.000 1.096 28 F CA -1.374 56.763 58.000 0.229 0.000 0.953 28 F CB 1.415 40.649 39.000 0.390 0.000 1.345 28 F HN 0.561 nan 8.300 nan 0.000 0.468 29 E N 1.095 121.483 120.200 0.314 0.000 2.191 29 E HA 0.522 4.875 4.350 0.005 0.000 0.274 29 E C -1.676 175.087 176.600 0.272 0.000 0.948 29 E CA -0.878 55.615 56.400 0.155 0.000 0.802 29 E CB 1.934 31.681 29.700 0.079 0.000 1.137 29 E HN 0.876 nan 8.360 nan 0.000 0.397 30 C N 5.606 125.007 119.300 0.168 0.000 2.281 30 C HA 0.388 4.851 4.460 0.005 0.000 0.323 30 C C 1.092 176.059 174.990 -0.038 0.000 1.270 30 C CA -0.565 58.503 59.018 0.083 0.000 1.559 30 C CB -1.043 26.786 27.740 0.150 0.000 2.239 30 C HN 0.977 nan 8.230 nan 0.000 0.488 31 L N 3.093 124.241 121.223 -0.125 0.000 2.375 31 L HA 0.298 4.641 4.340 0.005 0.000 0.215 31 L C 1.092 177.876 176.870 -0.142 0.000 1.108 31 L CA 0.879 55.642 54.840 -0.128 0.000 0.830 31 L CB -0.114 41.855 42.059 -0.149 0.000 0.959 31 L HN 0.703 nan 8.230 nan 0.000 0.457 32 E N -1.015 119.070 120.200 -0.192 0.000 2.416 32 E HA 0.339 4.692 4.350 0.005 0.000 0.273 32 E C -2.503 174.014 176.600 -0.138 0.000 0.935 32 E CA -2.158 54.148 56.400 -0.157 0.000 0.784 32 E CB 2.309 31.899 29.700 -0.184 0.000 1.301 32 E HN -0.234 nan 8.360 nan 0.000 0.454 33 P HA 0.062 nan 4.420 nan 0.000 0.266 33 P C -0.910 176.355 177.300 -0.059 0.000 1.195 33 P CA 0.396 63.466 63.100 -0.051 0.000 0.768 33 P CB 0.533 32.218 31.700 -0.024 0.000 0.838 34 L N 3.020 124.234 121.223 -0.015 0.000 2.386 34 L HA 0.310 4.653 4.340 0.005 0.000 0.271 34 L C 1.590 178.545 176.870 0.141 0.000 0.993 34 L CA -0.746 54.119 54.840 0.042 0.000 0.819 34 L CB 2.248 44.297 42.059 -0.017 0.000 1.294 34 L HN 0.280 nan 8.230 nan 0.000 0.414 35 K N 0.441 120.964 120.400 0.205 0.000 2.148 35 K HA 0.021 4.344 4.320 0.005 0.000 0.204 35 K C 0.320 177.009 176.600 0.148 0.000 1.050 35 K CA 0.814 57.192 56.287 0.152 0.000 0.942 35 K CB 0.160 32.741 32.500 0.135 0.000 0.724 35 K HN 0.515 nan 8.250 nan 0.000 0.446 36 S N 0.246 116.095 115.700 0.249 0.000 2.726 36 S HA 0.235 4.708 4.470 0.005 0.000 0.308 36 S C -0.768 173.953 174.600 0.202 0.000 1.115 36 S CA -1.037 57.225 58.200 0.105 0.000 0.965 36 S CB 1.570 64.646 63.200 -0.206 0.000 1.145 36 S HN 0.013 nan 8.310 nan 0.000 0.532 37 D N 1.038 121.481 120.400 0.070 0.000 2.357 37 D HA 0.296 4.939 4.640 0.005 0.000 0.242 37 D C -0.211 176.171 176.300 0.137 0.000 1.153 37 D CA 0.040 54.093 54.000 0.088 0.000 0.918 37 D CB 0.344 41.156 40.800 0.019 0.000 1.181 37 D HN 0.255 nan 8.370 nan 0.000 0.435 38 L N 0.933 122.231 121.223 0.124 0.000 2.350 38 L HA 0.252 4.595 4.340 0.005 0.000 0.275 38 L C 0.664 177.485 176.870 -0.083 0.000 1.099 38 L CA -0.269 54.595 54.840 0.040 0.000 0.808 38 L CB 0.812 42.841 42.059 -0.049 0.000 1.149 38 L HN 0.305 nan 8.230 nan 0.000 0.442 39 E N 2.386 122.473 120.200 -0.188 0.000 2.102 39 E HA 0.233 4.586 4.350 0.005 0.000 0.263 39 E C -1.603 174.836 176.600 -0.269 0.000 0.894 39 E CA -0.610 55.693 56.400 -0.161 0.000 0.746 39 E CB 0.763 30.391 29.700 -0.119 0.000 1.129 39 E HN 0.322 nan 8.360 nan 0.000 0.416 40 W N 3.507 124.703 121.300 -0.174 0.000 2.381 40 W HA 0.437 5.098 4.660 0.001 0.000 0.329 40 W C 0.175 176.647 176.519 -0.080 0.000 1.157 40 W CA -0.545 56.701 57.345 -0.165 0.000 1.240 40 W CB 1.156 30.434 29.460 -0.304 0.000 1.199 40 W HN 0.280 nan 8.180 nan 0.000 0.579 41 K N 2.303 122.944 120.400 0.402 0.000 2.498 41 K HA 0.624 4.947 4.320 0.005 0.000 0.254 41 K C -1.852 174.959 176.600 0.352 0.000 0.933 41 K CA -0.696 55.815 56.287 0.373 0.000 0.806 41 K CB 1.445 34.023 32.500 0.130 0.000 1.301 41 K HN 0.553 nan 8.250 nan 0.000 0.432 42 L N 2.403 123.729 121.223 0.172 0.000 2.341 42 L HA 0.490 4.833 4.340 0.005 0.000 0.278 42 L C -0.816 176.000 176.870 -0.091 0.000 1.005 42 L CA -0.578 54.173 54.840 -0.149 0.000 0.818 42 L CB 2.389 44.123 42.059 -0.542 0.000 1.259 42 L HN 0.652 nan 8.230 nan 0.000 0.418 43 T N 1.684 116.185 114.554 -0.088 0.000 2.840 43 T HA 0.287 4.640 4.350 0.005 0.000 0.287 43 T C -1.091 173.613 174.700 0.007 0.000 0.991 43 T CA -0.376 61.715 62.100 -0.015 0.000 0.964 43 T CB 0.853 69.716 68.868 -0.007 0.000 0.954 43 T HN 0.288 nan 8.240 nan 0.000 0.438 44 Y N 3.694 123.956 120.300 -0.062 0.000 2.316 44 Y HA 0.550 5.103 4.550 0.005 0.000 0.331 44 Y C -0.700 175.223 175.900 0.038 0.000 1.083 44 Y CA -0.511 57.576 58.100 -0.021 0.000 1.206 44 Y CB 0.706 39.175 38.460 0.014 0.000 1.195 44 Y HN 0.353 nan 8.280 nan 0.000 0.497 45 V N 7.474 127.111 119.914 -0.463 0.000 2.304 45 V HA 0.258 4.381 4.120 0.005 0.000 0.278 45 V C 0.778 176.584 176.094 -0.481 0.000 1.018 45 V CA 0.177 62.300 62.300 -0.296 0.000 0.814 45 V CB 0.950 32.685 31.823 -0.145 0.000 1.021 45 V HN 1.119 nan 8.190 nan 0.000 0.440 46 G N 3.019 111.628 108.800 -0.320 0.000 2.511 46 G HA2 0.025 3.988 3.960 0.005 0.000 0.217 46 G HA3 0.025 3.988 3.960 0.005 0.000 0.217 46 G C 0.659 175.508 174.900 -0.085 0.000 1.133 46 G CA 0.801 45.775 45.100 -0.209 0.000 0.792 46 G HN 0.650 nan 8.290 nan 0.000 0.539 47 S N -1.365 114.333 115.700 -0.004 0.000 2.547 47 S HA 0.599 5.072 4.470 0.005 0.000 0.281 47 S C 0.750 175.375 174.600 0.040 0.000 1.118 47 S CA 0.209 58.425 58.200 0.027 0.000 0.947 47 S CB 1.779 65.055 63.200 0.126 0.000 1.053 47 S HN 0.374 nan 8.310 nan 0.000 0.482 48 A N 2.718 125.561 122.820 0.039 0.000 2.169 48 A HA 0.134 4.457 4.320 0.005 0.000 0.212 48 A C 1.770 179.384 177.584 0.050 0.000 1.153 48 A CA 1.460 53.527 52.037 0.051 0.000 0.756 48 A CB -0.765 18.270 19.000 0.057 0.000 0.813 48 A HN 1.031 nan 8.150 nan 0.000 0.471 49 T N -3.219 111.368 114.554 0.055 0.000 3.023 49 T HA 0.252 4.605 4.350 0.005 0.000 0.249 49 T C 0.859 175.593 174.700 0.056 0.000 1.050 49 T CA 0.719 62.850 62.100 0.052 0.000 1.088 49 T CB -0.233 68.666 68.868 0.052 0.000 0.946 49 T HN 0.594 nan 8.240 nan 0.000 0.480 50 S N 0.001 115.746 115.700 0.076 0.000 2.697 50 S HA 0.566 5.039 4.470 0.005 0.000 0.289 50 S C -0.080 174.559 174.600 0.066 0.000 1.149 50 S CA -0.933 57.307 58.200 0.066 0.000 0.850 50 S CB 2.194 65.439 63.200 0.075 0.000 1.151 50 S HN 0.056 nan 8.310 nan 0.000 0.491 51 Q N 0.258 120.078 119.800 0.034 0.000 2.319 51 Q HA 0.281 4.624 4.340 0.005 0.000 0.202 51 Q C 1.415 177.420 176.000 0.009 0.000 0.896 51 Q CA 0.165 55.983 55.803 0.025 0.000 0.942 51 Q CB 0.151 28.890 28.738 0.003 0.000 1.083 51 Q HN 0.735 nan 8.270 nan 0.000 0.510 52 S N -0.301 115.383 115.700 -0.026 0.000 2.419 52 S HA -0.139 4.334 4.470 0.005 0.000 0.235 52 S C 0.600 175.063 174.600 -0.230 0.000 1.019 52 S CA 1.068 59.169 58.200 -0.165 0.000 0.982 52 S CB -0.102 62.943 63.200 -0.258 0.000 0.789 52 S HN 0.462 nan 8.310 nan 0.000 0.490 53 Y N 1.213 121.538 120.300 0.043 0.000 2.571 53 Y HA 0.265 4.818 4.550 0.005 0.000 0.275 53 Y C -0.120 175.834 175.900 0.090 0.000 1.179 53 Y CA -0.941 57.203 58.100 0.074 0.000 1.242 53 Y CB 0.124 38.632 38.460 0.079 0.000 1.126 53 Y HN 0.056 nan 8.280 nan 0.000 0.524 54 D N 1.477 121.973 120.400 0.159 0.000 2.382 54 D HA 0.102 4.745 4.640 0.005 0.000 0.245 54 D C -0.232 176.164 176.300 0.160 0.000 1.120 54 D CA 0.463 54.539 54.000 0.127 0.000 0.890 54 D CB 0.732 41.568 40.800 0.059 0.000 1.201 54 D HN 0.296 nan 8.370 nan 0.000 0.433 55 Q N 1.285 121.210 119.800 0.209 0.000 2.321 55 Q HA 0.435 4.778 4.340 0.005 0.000 0.270 55 Q C -0.407 175.668 176.000 0.124 0.000 1.032 55 Q CA -0.642 55.266 55.803 0.175 0.000 0.784 55 Q CB 2.244 31.116 28.738 0.224 0.000 1.264 55 Q HN 0.384 nan 8.270 nan 0.000 0.448 56 I N 4.128 124.745 120.570 0.079 0.000 2.421 56 I HA -0.058 4.115 4.170 0.005 0.000 0.291 56 I C 1.122 177.277 176.117 0.063 0.000 1.089 56 I CA 0.175 61.511 61.300 0.061 0.000 1.354 56 I CB 0.407 38.437 38.000 0.049 0.000 1.413 56 I HN 0.618 nan 8.210 nan 0.000 0.513 57 L N 4.743 125.994 121.223 0.047 0.000 2.095 57 L HA 0.091 4.433 4.340 0.005 0.000 0.204 57 L C 0.277 177.190 176.870 0.072 0.000 1.080 57 L CA 1.174 56.037 54.840 0.038 0.000 0.759 57 L CB -0.152 41.892 42.059 -0.024 0.000 0.914 57 L HN 0.638 nan 8.230 nan 0.000 0.439 58 D N -2.261 118.208 120.400 0.116 0.000 2.728 58 D HA 0.293 4.936 4.640 0.005 0.000 0.249 58 D C -1.250 175.258 176.300 0.346 0.000 1.225 58 D CA -0.182 53.949 54.000 0.219 0.000 0.748 58 D CB 2.294 43.264 40.800 0.284 0.000 1.326 58 D HN -0.279 nan 8.370 nan 0.000 0.426 59 T N 1.098 115.815 114.554 0.271 0.000 2.921 59 T HA 0.562 4.915 4.350 0.005 0.000 0.297 59 T C -1.072 173.673 174.700 0.075 0.000 1.013 59 T CA -0.452 61.759 62.100 0.185 0.000 0.990 59 T CB 1.429 70.352 68.868 0.091 0.000 1.023 59 T HN 0.193 nan 8.240 nan 0.000 0.447 60 L N 4.110 125.275 121.223 -0.097 0.000 2.349 60 L HA 0.646 4.989 4.340 0.005 0.000 0.278 60 L C -1.403 175.410 176.870 -0.095 0.000 0.996 60 L CA -0.621 54.112 54.840 -0.177 0.000 0.825 60 L CB 1.094 42.824 42.059 -0.548 0.000 1.243 60 L HN 0.612 nan 8.230 nan 0.000 0.412 61 L N 5.651 126.842 121.223 -0.053 0.000 2.292 61 L HA 0.652 4.995 4.340 0.005 0.000 0.284 61 L C -0.774 176.069 176.870 -0.045 0.000 1.065 61 L CA -0.671 54.149 54.840 -0.033 0.000 0.806 61 L CB 1.674 43.717 42.059 -0.026 0.000 1.175 61 L HN 0.336 nan 8.230 nan 0.000 0.431 62 V N 2.425 122.325 119.914 -0.023 0.000 2.531 62 V HA 0.953 5.076 4.120 0.005 0.000 0.301 62 V C 0.211 176.312 176.094 0.011 0.000 1.034 62 V CA -0.342 61.914 62.300 -0.073 0.000 0.865 62 V CB 1.445 33.126 31.823 -0.237 0.000 0.995 62 V HN 0.972 nan 8.190 nan 0.000 0.424 63 G N 4.834 113.643 108.800 0.014 0.000 2.313 63 G HA2 0.519 4.482 3.960 0.005 0.000 0.296 63 G HA3 0.519 4.482 3.960 0.005 0.000 0.296 63 G C -3.260 171.664 174.900 0.039 0.000 1.356 63 G CA -0.538 44.595 45.100 0.055 0.000 0.833 63 G HN 0.622 nan 8.290 nan 0.000 0.552 64 P HA 0.550 nan 4.420 nan 0.000 0.274 64 P C -0.600 176.753 177.300 0.089 0.000 1.246 64 P CA -0.364 62.777 63.100 0.068 0.000 0.795 64 P CB 1.013 32.745 31.700 0.053 0.000 1.006 65 I N 2.521 123.159 120.570 0.114 0.000 2.312 65 I HA 0.247 4.420 4.170 0.005 0.000 0.290 65 I C -1.934 174.242 176.117 0.098 0.000 1.008 65 I CA -2.483 58.908 61.300 0.152 0.000 1.226 65 I CB 0.458 38.588 38.000 0.217 0.000 1.371 65 I HN 0.258 nan 8.210 nan 0.000 0.468 66 P HA 0.299 nan 4.420 nan 0.000 0.274 66 P C -0.208 177.106 177.300 0.023 0.000 1.237 66 P CA -0.527 62.594 63.100 0.034 0.000 0.793 66 P CB 0.922 32.631 31.700 0.016 0.000 0.977 67 I N 0.346 120.917 120.570 0.001 0.000 2.754 67 I HA 0.341 4.514 4.170 0.005 0.000 0.285 67 I C 1.562 177.667 176.117 -0.021 0.000 1.166 67 I CA 0.871 62.163 61.300 -0.013 0.000 1.417 67 I CB -1.033 36.953 38.000 -0.023 0.000 1.382 67 I HN 0.838 nan 8.210 nan 0.000 0.588 68 G N 6.044 114.829 108.800 -0.025 0.000 2.482 68 G HA2 -0.126 3.837 3.960 0.005 0.000 0.214 68 G HA3 -0.126 3.837 3.960 0.005 0.000 0.214 68 G C -0.440 174.420 174.900 -0.068 0.000 1.271 68 G CA -0.876 44.203 45.100 -0.036 0.000 0.944 68 G HN 0.443 nan 8.290 nan 0.000 0.568 69 I N 2.270 122.790 120.570 -0.083 0.000 2.529 69 I HA 0.329 4.502 4.170 0.005 0.000 0.284 69 I C 0.315 176.294 176.117 -0.230 0.000 1.082 69 I CA -0.129 61.089 61.300 -0.136 0.000 1.406 69 I CB 0.692 38.642 38.000 -0.083 0.000 1.405 69 I HN 0.488 nan 8.210 nan 0.000 0.548 70 N N 5.454 123.881 118.700 -0.454 0.000 2.235 70 N HA 0.391 5.134 4.740 0.005 0.000 0.293 70 N C -0.983 174.299 175.510 -0.380 0.000 1.083 70 N CA -0.654 52.090 53.050 -0.510 0.000 0.801 70 N CB 3.450 41.316 38.487 -1.036 0.000 1.559 70 N HN 0.485 nan 8.380 nan 0.000 0.472 71 K N 2.076 122.425 120.400 -0.085 0.000 2.513 71 K HA 0.455 4.778 4.320 0.005 0.000 0.251 71 K C -1.741 174.974 176.600 0.192 0.000 0.939 71 K CA -0.429 55.878 56.287 0.032 0.000 0.793 71 K CB 1.479 33.970 32.500 -0.015 0.000 1.241 71 K HN 0.499 nan 8.250 nan 0.000 0.431 72 F N 0.098 120.047 119.950 -0.001 0.000 2.711 72 F HA 0.586 5.117 4.527 0.008 0.000 0.313 72 F C -1.908 173.898 175.800 0.011 0.000 1.141 72 F CA -1.075 56.930 58.000 0.007 0.000 0.941 72 F CB 0.880 39.890 39.000 0.017 0.000 1.349 72 F HN 0.018 nan 8.300 nan 0.000 0.464 73 V N 2.879 122.780 119.914 -0.022 0.000 2.398 73 V HA 0.346 4.469 4.120 0.005 0.000 0.286 73 V C -1.062 175.140 176.094 0.180 0.000 1.026 73 V CA -0.491 61.776 62.300 -0.055 0.000 0.868 73 V CB 1.284 33.132 31.823 0.041 0.000 0.982 73 V HN 0.661 nan 8.190 nan 0.000 0.443 74 F N 5.235 125.122 119.950 -0.105 0.000 2.334 74 F HA 0.473 5.004 4.527 0.006 0.000 0.367 74 F C 0.174 176.050 175.800 0.126 0.000 1.115 74 F CA -1.393 56.662 58.000 0.092 0.000 1.116 74 F CB 0.774 39.774 39.000 -0.001 0.000 1.230 74 F HN 0.638 nan 8.300 nan 0.000 0.484 75 E N 4.624 125.083 120.200 0.432 0.000 2.134 75 E HA 0.653 5.006 4.350 0.005 0.000 0.278 75 E C -1.434 175.260 176.600 0.156 0.000 0.959 75 E CA -0.541 55.979 56.400 0.199 0.000 0.783 75 E CB 1.114 30.907 29.700 0.155 0.000 1.095 75 E HN 0.724 nan 8.360 nan 0.000 0.399 76 A N 4.463 127.294 122.820 0.018 0.000 2.374 76 A HA 0.403 4.726 4.320 0.005 0.000 0.317 76 A C -0.782 176.865 177.584 0.105 0.000 1.094 76 A CA -0.909 51.122 52.037 -0.010 0.000 0.765 76 A CB 1.175 19.979 19.000 -0.326 0.000 1.268 76 A HN 0.699 nan 8.150 nan 0.000 0.438 77 D N 2.315 122.768 120.400 0.088 0.000 2.400 77 D HA 0.275 4.918 4.640 0.005 0.000 0.238 77 D C -1.967 174.384 176.300 0.086 0.000 1.157 77 D CA -0.374 53.661 54.000 0.058 0.000 0.889 77 D CB 0.455 41.282 40.800 0.046 0.000 1.199 77 D HN 0.308 nan 8.370 nan 0.000 0.436 78 P HA 0.204 nan 4.420 nan 0.000 0.274 78 P C -2.629 174.591 177.300 -0.133 0.000 1.256 78 P CA -1.155 61.837 63.100 -0.179 0.000 0.795 78 P CB -0.446 31.065 31.700 -0.315 0.000 1.038 79 P HA 0.085 nan 4.420 nan 0.000 0.269 79 P C -0.017 177.257 177.300 -0.043 0.000 1.215 79 P CA 0.003 62.928 63.100 -0.292 0.000 0.780 79 P CB 0.163 31.381 31.700 -0.803 0.000 0.898 80 N N 2.135 120.840 118.700 0.009 0.000 2.488 80 N HA 0.089 4.832 4.740 0.005 0.000 0.274 80 N C 0.379 175.946 175.510 0.094 0.000 1.111 80 N CA -0.454 52.634 53.050 0.063 0.000 0.974 80 N CB 0.491 39.012 38.487 0.056 0.000 1.089 80 N HN 0.173 nan 8.380 nan 0.000 0.465 81 I N 0.687 121.307 120.570 0.085 0.000 3.956 81 I HA 0.269 4.442 4.170 0.005 0.000 0.333 81 I C 0.788 176.929 176.117 0.041 0.000 1.302 81 I CA 0.017 61.346 61.300 0.048 0.000 1.122 81 I CB -0.081 37.896 38.000 -0.039 0.000 1.013 81 I HN 0.344 nan 8.210 nan 0.000 0.405 82 D N 1.533 121.962 120.400 0.049 0.000 2.219 82 D HA -0.003 4.640 4.640 0.005 0.000 0.205 82 D C 1.861 178.192 176.300 0.052 0.000 0.970 82 D CA 1.349 55.372 54.000 0.039 0.000 0.851 82 D CB 0.123 40.945 40.800 0.037 0.000 0.943 82 D HN 0.423 nan 8.370 nan 0.000 0.488 83 L N 0.044 121.315 121.223 0.080 0.000 2.640 83 L HA 0.198 4.541 4.340 0.005 0.000 0.230 83 L C 0.447 177.406 176.870 0.148 0.000 1.123 83 L CA -0.129 54.772 54.840 0.101 0.000 0.900 83 L CB 0.329 42.452 42.059 0.106 0.000 1.146 83 L HN -0.150 nan 8.230 nan 0.000 0.484 84 L N 0.604 121.904 121.223 0.129 0.000 2.397 84 L HA 0.136 4.479 4.340 0.005 0.000 0.271 84 L C -0.965 175.958 176.870 0.088 0.000 1.148 84 L CA -1.455 53.462 54.840 0.128 0.000 0.825 84 L CB 0.062 42.149 42.059 0.046 0.000 1.117 84 L HN -0.120 nan 8.230 nan 0.000 0.456 85 P HA -0.110 nan 4.420 nan 0.000 0.217 85 P C -0.398 176.914 177.300 0.020 0.000 1.150 85 P CA 1.161 64.298 63.100 0.061 0.000 0.832 85 P CB 0.174 31.917 31.700 0.073 0.000 0.787 86 Q N -2.134 117.662 119.800 -0.007 0.000 2.418 86 Q HA 0.247 4.590 4.340 0.005 0.000 0.282 86 Q C 0.208 176.183 176.000 -0.041 0.000 1.044 86 Q CA -0.695 55.095 55.803 -0.020 0.000 0.813 86 Q CB 0.964 29.689 28.738 -0.021 0.000 1.428 86 Q HN -0.019 nan 8.270 nan 0.000 0.402 87 L N 1.228 122.420 121.223 -0.052 0.000 2.275 87 L HA -0.140 4.203 4.340 0.005 0.000 0.215 87 L C 2.106 178.918 176.870 -0.097 0.000 1.119 87 L CA 1.737 56.524 54.840 -0.088 0.000 0.790 87 L CB -0.126 41.872 42.059 -0.102 0.000 0.919 87 L HN 0.838 nan 8.230 nan 0.000 0.443 88 S N -1.657 114.003 115.700 -0.066 0.000 2.500 88 S HA -0.165 4.308 4.470 0.005 0.000 0.239 88 S C 1.314 175.887 174.600 -0.045 0.000 0.989 88 S CA 0.907 59.075 58.200 -0.053 0.000 0.951 88 S CB -0.401 62.778 63.200 -0.034 0.000 0.759 88 S HN 0.368 nan 8.310 nan 0.000 0.523 89 D N 2.059 122.425 120.400 -0.057 0.000 2.265 89 D HA -0.088 4.555 4.640 0.005 0.000 0.208 89 D C 2.047 178.355 176.300 0.014 0.000 0.977 89 D CA 1.282 55.248 54.000 -0.057 0.000 0.871 89 D CB -0.486 40.240 40.800 -0.123 0.000 0.925 89 D HN 0.602 nan 8.370 nan 0.000 0.485 90 V N -1.723 118.198 119.914 0.012 0.000 3.041 90 V HA 0.024 4.147 4.120 0.005 0.000 0.260 90 V C 1.037 177.211 176.094 0.133 0.000 1.105 90 V CA 0.317 62.687 62.300 0.116 0.000 1.125 90 V CB -0.684 31.050 31.823 -0.147 0.000 0.730 90 V HN -0.018 nan 8.190 nan 0.000 0.479 91 L N 1.361 122.616 121.223 0.052 0.000 2.439 91 L HA 0.731 5.074 4.340 0.005 0.000 0.261 91 L C 1.112 178.023 176.870 0.069 0.000 1.153 91 L CA 0.631 55.508 54.840 0.063 0.000 0.808 91 L CB 0.394 42.467 42.059 0.023 0.000 1.126 91 L HN 0.529 nan 8.230 nan 0.000 0.460 92 G N 0.746 109.590 108.800 0.072 0.000 2.632 92 G HA2 -0.189 3.773 3.960 0.005 0.000 0.224 92 G HA3 -0.189 3.773 3.960 0.005 0.000 0.224 92 G C -0.786 174.159 174.900 0.076 0.000 1.341 92 G CA -0.684 44.449 45.100 0.054 0.000 0.880 92 G HN 0.468 nan 8.290 nan 0.000 0.566 93 V N 2.026 121.969 119.914 0.048 0.000 2.461 93 V HA 0.616 4.739 4.120 0.005 0.000 0.275 93 V C 1.185 177.336 176.094 0.094 0.000 1.047 93 V CA 0.809 63.149 62.300 0.066 0.000 0.955 93 V CB 0.535 32.348 31.823 -0.017 0.000 0.988 93 V HN 1.461 nan 8.190 nan 0.000 0.471 94 T N 2.340 116.977 114.554 0.139 0.000 2.773 94 T HA 0.818 5.171 4.350 0.005 0.000 0.278 94 T C -0.684 174.090 174.700 0.123 0.000 1.011 94 T CA -0.805 61.341 62.100 0.077 0.000 1.014 94 T CB 1.924 70.798 68.868 0.010 0.000 1.293 94 T HN 0.272 nan 8.240 nan 0.000 0.554 95 V N 0.546 120.447 119.914 -0.021 0.000 2.823 95 V HA 0.689 4.812 4.120 0.005 0.000 0.312 95 V C -0.807 175.257 176.094 -0.050 0.000 1.072 95 V CA -0.963 61.334 62.300 -0.004 0.000 0.937 95 V CB 1.776 33.572 31.823 -0.046 0.000 1.013 95 V HN 0.958 nan 8.190 nan 0.000 0.430 96 I N 4.321 124.912 120.570 0.035 0.000 2.509 96 I HA 0.605 4.777 4.170 0.005 0.000 0.293 96 I C -1.383 174.748 176.117 0.025 0.000 1.020 96 I CA -0.494 60.818 61.300 0.020 0.000 1.088 96 I CB 1.495 39.518 38.000 0.037 0.000 1.267 96 I HN 0.509 nan 8.210 nan 0.000 0.430 97 L N 7.887 129.081 121.223 -0.049 0.000 2.349 97 L HA 0.494 4.837 4.340 0.005 0.000 0.278 97 L C -1.015 175.808 176.870 -0.079 0.000 0.996 97 L CA -0.809 54.001 54.840 -0.051 0.000 0.825 97 L CB 1.701 43.730 42.059 -0.051 0.000 1.243 97 L HN 0.476 nan 8.230 nan 0.000 0.412 98 L N 3.998 125.189 121.223 -0.052 0.000 2.275 98 L HA 0.670 5.013 4.340 0.005 0.000 0.288 98 L C 0.026 176.936 176.870 0.067 0.000 1.046 98 L CA 0.379 55.198 54.840 -0.035 0.000 0.805 98 L CB 1.454 43.474 42.059 -0.066 0.000 1.193 98 L HN 0.719 nan 8.230 nan 0.000 0.426 99 S N 3.930 119.691 115.700 0.102 0.000 2.599 99 S HA 0.751 5.224 4.470 0.005 0.000 0.287 99 S C -0.908 173.595 174.600 -0.161 0.000 1.105 99 S CA -0.835 57.346 58.200 -0.031 0.000 0.899 99 S CB 1.432 64.590 63.200 -0.070 0.000 1.100 99 S HN 0.835 nan 8.310 nan 0.000 0.482 100 C N 1.359 120.308 119.300 -0.585 0.000 2.563 100 C HA 0.943 5.406 4.460 0.005 0.000 0.314 100 C C 0.020 174.462 174.990 -0.914 0.000 1.199 100 C CA 0.192 58.593 59.018 -1.028 0.000 1.564 100 C CB 0.551 27.169 27.740 -1.869 0.000 2.173 100 C HN 1.298 nan 8.230 nan 0.000 0.485 101 A N 3.314 125.842 122.820 -0.487 0.000 2.423 101 A HA 0.823 5.146 4.320 0.005 0.000 0.304 101 A C -1.938 175.726 177.584 0.132 0.000 1.104 101 A CA -0.382 51.561 52.037 -0.157 0.000 0.757 101 A CB 1.229 20.130 19.000 -0.164 0.000 1.313 101 A HN 1.048 nan 8.150 nan 0.000 0.423 102 Y N 0.583 120.893 120.300 0.016 0.000 2.361 102 Y HA 0.431 4.984 4.550 0.006 0.000 0.337 102 Y C 0.204 176.033 175.900 -0.120 0.000 0.965 102 Y CA -0.316 57.748 58.100 -0.059 0.000 1.091 102 Y CB 1.189 39.526 38.460 -0.207 0.000 1.182 102 Y HN 0.977 nan 8.280 nan 0.000 0.450 103 E N 5.166 125.012 120.200 -0.590 0.000 2.269 103 E HA -0.320 4.033 4.350 0.005 0.000 0.223 103 E C -0.582 175.877 176.600 -0.236 0.000 1.244 103 E CA 1.027 57.162 56.400 -0.441 0.000 0.713 103 E CB -0.923 28.459 29.700 -0.529 0.000 1.178 103 E HN 0.867 nan 8.360 nan 0.000 0.370 104 D N -1.916 118.373 120.400 -0.186 0.000 3.079 104 D HA -0.165 4.478 4.640 0.005 0.000 0.214 104 D C -0.423 175.792 176.300 -0.142 0.000 1.145 104 D CA 0.938 54.852 54.000 -0.143 0.000 0.958 104 D CB -1.070 39.655 40.800 -0.125 0.000 1.117 104 D HN 0.390 nan 8.370 nan 0.000 0.416 105 N N 1.360 119.976 118.700 -0.140 0.000 2.479 105 N HA 0.175 4.918 4.740 0.005 0.000 0.261 105 N C -0.169 175.262 175.510 -0.132 0.000 0.979 105 N CA -0.271 52.690 53.050 -0.149 0.000 0.930 105 N CB 1.730 40.126 38.487 -0.151 0.000 1.172 105 N HN 0.243 nan 8.380 nan 0.000 0.499 106 E N 1.813 121.885 120.200 -0.213 0.000 2.414 106 E HA -0.037 4.316 4.350 0.005 0.000 0.263 106 E C -0.052 176.502 176.600 -0.076 0.000 1.000 106 E CA 0.095 56.348 56.400 -0.246 0.000 0.914 106 E CB 0.391 29.864 29.700 -0.377 0.000 0.948 106 E HN 0.562 nan 8.360 nan 0.000 0.444 107 F N 3.087 123.038 119.950 0.002 0.000 2.784 107 F HA 0.403 4.932 4.527 0.003 0.000 0.323 107 F C -0.538 175.402 175.800 0.234 0.000 1.085 107 F CA -0.498 57.577 58.000 0.125 0.000 1.196 107 F CB 0.661 39.594 39.000 -0.112 0.000 1.053 107 F HN 0.200 nan 8.300 nan 0.000 0.578 108 V N 1.382 121.121 119.914 -0.292 0.000 3.048 108 V HA 0.604 4.727 4.120 0.005 0.000 0.303 108 V C -1.646 174.398 176.094 -0.084 0.000 1.214 108 V CA -0.749 61.457 62.300 -0.156 0.000 0.984 108 V CB 2.355 34.065 31.823 -0.188 0.000 1.054 108 V HN 0.397 nan 8.190 nan 0.000 0.430 109 R N 4.084 124.574 120.500 -0.017 0.000 2.574 109 R HA 0.813 5.156 4.340 0.005 0.000 0.288 109 R C -2.368 173.898 176.300 -0.057 0.000 1.004 109 R CA -0.447 55.659 56.100 0.010 0.000 0.895 109 R CB 2.341 32.718 30.300 0.128 0.000 1.191 109 R HN 0.575 nan 8.270 nan 0.000 0.444 110 V N 3.407 123.284 119.914 -0.061 0.000 2.376 110 V HA 0.562 4.685 4.120 0.005 0.000 0.287 110 V C 0.320 176.245 176.094 -0.281 0.000 1.015 110 V CA -0.642 61.561 62.300 -0.163 0.000 0.834 110 V CB 1.536 33.322 31.823 -0.062 0.000 1.001 110 V HN 0.911 nan 8.190 nan 0.000 0.428 111 G N 3.239 111.803 108.800 -0.394 0.000 2.400 111 G HA2 0.694 4.656 3.960 0.005 0.000 0.333 111 G HA3 0.694 4.656 3.960 0.005 0.000 0.333 111 G C -1.727 172.812 174.900 -0.601 0.000 1.143 111 G CA -0.377 44.505 45.100 -0.364 0.000 0.914 111 G HN 0.463 nan 8.290 nan 0.000 0.480 112 Y N -0.498 119.732 120.300 -0.118 0.000 2.492 112 Y HA 0.417 4.969 4.550 0.004 0.000 0.346 112 Y C -0.723 175.110 175.900 -0.112 0.000 0.997 112 Y CA -0.829 57.225 58.100 -0.076 0.000 1.025 112 Y CB 1.959 40.460 38.460 0.068 0.000 1.263 112 Y HN 0.504 nan 8.280 nan 0.000 0.454 113 Y N 1.240 121.661 120.300 0.201 0.000 2.301 113 Y HA 0.548 5.101 4.550 0.005 0.000 0.328 113 Y C -0.134 175.860 175.900 0.157 0.000 1.242 113 Y CA -0.936 57.245 58.100 0.136 0.000 1.323 113 Y CB 0.962 39.477 38.460 0.092 0.000 1.266 113 Y HN 0.221 nan 8.280 nan 0.000 0.527 114 V N 3.642 123.746 119.914 0.317 0.000 2.569 114 V HA 0.294 4.417 4.120 0.005 0.000 0.301 114 V C -0.598 175.617 176.094 0.202 0.000 1.044 114 V CA -1.393 61.049 62.300 0.238 0.000 0.874 114 V CB 1.575 33.548 31.823 0.250 0.000 1.002 114 V HN 0.695 nan 8.190 nan 0.000 0.424 115 N N 3.752 122.550 118.700 0.163 0.000 2.529 115 N HA 0.435 5.178 4.740 0.005 0.000 0.278 115 N C -0.722 174.884 175.510 0.160 0.000 1.146 115 N CA -0.135 52.993 53.050 0.130 0.000 0.980 115 N CB 1.110 39.653 38.487 0.092 0.000 1.124 115 N HN 0.686 nan 8.380 nan 0.000 0.458 116 N N 1.493 120.285 118.700 0.154 0.000 2.371 116 N HA 0.292 5.035 4.740 0.005 0.000 0.291 116 N C -1.185 174.412 175.510 0.146 0.000 1.053 116 N CA -0.413 52.752 53.050 0.191 0.000 0.870 116 N CB 2.340 40.968 38.487 0.233 0.000 1.503 116 N HN 0.416 nan 8.380 nan 0.000 0.485 117 E N 1.313 121.612 120.200 0.165 0.000 2.383 117 E HA 0.374 4.726 4.350 0.005 0.000 0.275 117 E C -0.863 175.833 176.600 0.160 0.000 0.918 117 E CA -0.574 55.901 56.400 0.125 0.000 0.764 117 E CB 3.080 32.834 29.700 0.090 0.000 1.252 117 E HN 0.471 nan 8.360 nan 0.000 0.449 118 M N 1.175 120.843 119.600 0.112 0.000 2.383 118 M HA 0.293 4.776 4.480 0.005 0.000 0.325 118 M C -0.581 175.787 176.300 0.113 0.000 1.092 118 M CA -0.479 54.894 55.300 0.121 0.000 0.961 118 M CB 1.375 34.008 32.600 0.055 0.000 1.672 118 M HN 0.311 nan 8.290 nan 0.000 0.438 119 E N 2.387 122.684 120.200 0.161 0.000 2.529 119 E HA 0.179 4.532 4.350 0.005 0.000 0.259 119 E C 0.869 177.506 176.600 0.062 0.000 0.966 119 E CA 1.396 57.863 56.400 0.112 0.000 0.937 119 E CB 0.223 30.017 29.700 0.157 0.000 0.923 119 E HN 0.997 nan 8.360 nan 0.000 0.468 120 G N 2.817 111.638 108.800 0.035 0.000 2.199 120 G HA2 -0.276 3.687 3.960 0.005 0.000 0.254 120 G HA3 -0.276 3.687 3.960 0.005 0.000 0.254 120 G C 0.035 174.945 174.900 0.016 0.000 0.982 120 G CA -0.138 44.975 45.100 0.022 0.000 0.632 120 G HN 0.390 nan 8.290 nan 0.000 0.529 121 L N 0.368 121.603 121.223 0.020 0.000 2.386 121 L HA 0.564 4.907 4.340 0.005 0.000 0.271 121 L C -0.656 176.221 176.870 0.012 0.000 0.993 121 L CA -1.118 53.731 54.840 0.014 0.000 0.819 121 L CB 2.018 44.087 42.059 0.016 0.000 1.294 121 L HN 0.095 nan 8.230 nan 0.000 0.414 122 N N 3.037 121.741 118.700 0.006 0.000 2.558 122 N HA 0.315 5.058 4.740 0.005 0.000 0.242 122 N C 0.465 175.977 175.510 0.004 0.000 0.979 122 N CA -0.318 52.734 53.050 0.004 0.000 0.931 122 N CB 1.376 39.863 38.487 -0.001 0.000 1.122 122 N HN 0.621 nan 8.380 nan 0.000 0.508 123 L N 2.125 123.352 121.223 0.006 0.000 2.201 123 L HA -0.120 4.223 4.340 0.005 0.000 0.212 123 L C 1.612 178.483 176.870 0.001 0.000 1.105 123 L CA 0.916 55.759 54.840 0.005 0.000 0.775 123 L CB -0.014 42.051 42.059 0.009 0.000 0.913 123 L HN 0.449 nan 8.230 nan 0.000 0.440 124 Q N 0.136 119.935 119.800 -0.000 0.000 2.291 124 Q HA -0.156 4.187 4.340 0.005 0.000 0.205 124 Q C 1.602 177.600 176.000 -0.003 0.000 0.970 124 Q CA 1.079 56.880 55.803 -0.003 0.000 0.876 124 Q CB -0.088 28.648 28.738 -0.005 0.000 0.935 124 Q HN 0.498 nan 8.270 nan 0.000 0.455 125 E N -0.864 119.334 120.200 -0.002 0.000 2.479 125 E HA 0.129 4.482 4.350 0.005 0.000 0.193 125 E C -0.234 176.364 176.600 -0.002 0.000 1.049 125 E CA -0.043 56.356 56.400 -0.003 0.000 0.870 125 E CB 0.283 29.982 29.700 -0.003 0.000 0.944 125 E HN 0.325 nan 8.360 nan 0.000 0.492 126 M N 1.889 121.488 119.600 -0.002 0.000 2.336 126 M HA 0.153 4.636 4.480 0.005 0.000 0.342 126 M C -0.294 176.005 176.300 -0.002 0.000 1.128 126 M CA -1.042 54.256 55.300 -0.002 0.000 1.016 126 M CB 1.336 33.935 32.600 -0.002 0.000 1.665 126 M HN -0.085 nan 8.290 nan 0.000 0.445 127 D N 0.655 121.053 120.400 -0.002 0.000 2.433 127 D HA 0.108 4.751 4.640 0.005 0.000 0.255 127 D C 0.078 176.377 176.300 -0.003 0.000 1.226 127 D CA -0.289 53.710 54.000 -0.003 0.000 1.015 127 D CB 0.561 41.359 40.800 -0.002 0.000 1.091 127 D HN 0.448 nan 8.370 nan 0.000 0.527 128 D N -0.725 119.674 120.400 -0.003 0.000 2.144 128 D HA -0.042 4.601 4.640 0.005 0.000 0.200 128 D C 1.957 178.255 176.300 -0.004 0.000 0.978 128 D CA 1.916 55.914 54.000 -0.003 0.000 0.833 128 D CB -0.566 40.233 40.800 -0.002 0.000 0.961 128 D HN 0.521 nan 8.370 nan 0.000 0.470 129 A N 0.815 123.633 122.820 -0.002 0.000 1.930 129 A HA -0.189 4.134 4.320 0.005 0.000 0.217 129 A C 2.031 179.613 177.584 -0.004 0.000 1.175 129 A CA 1.360 53.395 52.037 -0.002 0.000 0.627 129 A CB -0.464 18.536 19.000 -0.001 0.000 0.815 129 A HN 0.192 nan 8.150 nan 0.000 0.443 130 E N -0.297 119.901 120.200 -0.004 0.000 2.077 130 E HA -0.147 4.206 4.350 0.005 0.000 0.193 130 E C 1.847 178.443 176.600 -0.006 0.000 0.989 130 E CA 1.204 57.601 56.400 -0.004 0.000 0.800 130 E CB -0.287 29.412 29.700 -0.003 0.000 0.746 130 E HN 0.693 nan 8.360 nan 0.000 0.452 131 I N 1.244 121.811 120.570 -0.006 0.000 2.286 131 I HA -0.285 3.888 4.170 0.005 0.000 0.248 131 I C 2.611 178.720 176.117 -0.012 0.000 1.115 131 I CA 1.101 62.396 61.300 -0.008 0.000 1.392 131 I CB -0.185 37.811 38.000 -0.007 0.000 1.065 131 I HN 0.041 nan 8.210 nan 0.000 0.418 132 K N 0.956 121.349 120.400 -0.011 0.000 2.057 132 K HA -0.169 4.154 4.320 0.005 0.000 0.206 132 K C 1.847 178.439 176.600 -0.013 0.000 1.050 132 K CA 1.197 57.477 56.287 -0.013 0.000 0.935 132 K CB 0.198 32.693 32.500 -0.008 0.000 0.715 132 K HN 0.068 nan 8.250 nan 0.000 0.439 133 K N 0.659 121.053 120.400 -0.010 0.000 2.379 133 K HA 0.068 4.391 4.320 0.005 0.000 0.194 133 K C 0.533 177.126 176.600 -0.011 0.000 1.031 133 K CA 0.002 56.283 56.287 -0.009 0.000 1.037 133 K CB -0.068 32.429 32.500 -0.006 0.000 0.824 133 K HN 0.046 nan 8.250 nan 0.000 0.516 134 V N 2.631 122.538 119.914 -0.012 0.000 2.788 134 V HA -0.063 4.060 4.120 0.005 0.000 0.307 134 V C 0.240 176.323 176.094 -0.018 0.000 1.069 134 V CA -0.132 62.161 62.300 -0.013 0.000 1.173 134 V CB 0.347 32.163 31.823 -0.010 0.000 0.925 134 V HN 0.170 nan 8.190 nan 0.000 0.492 135 K N 5.353 125.743 120.400 -0.016 0.000 2.349 135 K HA 0.339 4.662 4.320 0.005 0.000 0.289 135 K C -0.864 175.719 176.600 -0.028 0.000 1.064 135 K CA -0.414 55.860 56.287 -0.021 0.000 0.947 135 K CB 0.709 33.199 32.500 -0.017 0.000 1.007 135 K HN 0.619 nan 8.250 nan 0.000 0.478 136 V N 4.233 124.122 119.914 -0.042 0.000 2.465 136 V HA 0.065 4.188 4.120 0.005 0.000 0.279 136 V C -0.126 175.930 176.094 -0.063 0.000 1.045 136 V CA -0.619 61.647 62.300 -0.056 0.000 0.938 136 V CB 1.380 33.151 31.823 -0.086 0.000 0.986 136 V HN 0.770 nan 8.190 nan 0.000 0.467 137 D N 3.796 124.163 120.400 -0.054 0.000 2.443 137 D HA 0.191 4.834 4.640 0.005 0.000 0.221 137 D C 0.700 176.949 176.300 -0.084 0.000 1.097 137 D CA -0.445 53.522 54.000 -0.056 0.000 0.865 137 D CB 1.333 42.114 40.800 -0.031 0.000 1.034 137 D HN 0.407 nan 8.370 nan 0.000 0.511 138 I N 3.429 123.928 120.570 -0.118 0.000 2.423 138 I HA -0.228 3.945 4.170 0.005 0.000 0.254 138 I C 2.016 178.056 176.117 -0.129 0.000 1.151 138 I CA 1.462 62.659 61.300 -0.172 0.000 1.421 138 I CB -0.054 37.817 38.000 -0.215 0.000 1.079 138 I HN 0.450 nan 8.210 nan 0.000 0.431 139 S N -0.715 114.923 115.700 -0.103 0.000 2.555 139 S HA -0.073 4.400 4.470 0.005 0.000 0.230 139 S C 1.638 176.153 174.600 -0.141 0.000 0.978 139 S CA 0.572 58.700 58.200 -0.121 0.000 0.934 139 S CB -0.445 62.705 63.200 -0.084 0.000 0.766 139 S HN 0.522 nan 8.310 nan 0.000 0.533 140 K N 0.793 121.143 120.400 -0.082 0.000 2.414 140 K HA 0.341 4.664 4.320 0.005 0.000 0.204 140 K C -0.895 175.740 176.600 0.058 0.000 1.026 140 K CA -0.138 56.152 56.287 0.005 0.000 1.108 140 K CB 1.192 33.729 32.500 0.062 0.000 0.855 140 K HN 0.200 nan 8.250 nan 0.000 0.517 141 V N 1.501 121.380 119.914 -0.058 0.000 2.394 141 V HA 0.268 4.390 4.120 0.005 0.000 0.282 141 V C -0.922 175.189 176.094 0.028 0.000 1.031 141 V CA -0.700 61.627 62.300 0.045 0.000 0.881 141 V CB 0.495 32.299 31.823 -0.032 0.000 0.982 141 V HN 0.178 nan 8.190 nan 0.000 0.451 142 W N 4.602 125.945 121.300 0.071 0.000 2.632 142 W HA 0.722 5.385 4.660 0.006 0.000 0.328 142 W C 0.288 176.862 176.519 0.091 0.000 1.044 142 W CA -0.870 56.515 57.345 0.068 0.000 1.225 142 W CB 1.307 30.785 29.460 0.031 0.000 1.396 142 W HN 0.540 nan 8.180 nan 0.000 0.499 143 R N 0.848 121.531 120.500 0.306 0.000 2.486 143 R HA 0.812 5.155 4.340 0.005 0.000 0.286 143 R C -0.448 175.968 176.300 0.193 0.000 0.999 143 R CA -0.897 55.341 56.100 0.229 0.000 0.993 143 R CB 1.791 32.189 30.300 0.164 0.000 1.084 143 R HN 0.283 nan 8.270 nan 0.000 0.487 144 S N 3.226 119.020 115.700 0.157 0.000 2.746 144 S HA 0.353 4.826 4.470 0.005 0.000 0.273 144 S C -0.358 174.302 174.600 0.099 0.000 1.172 144 S CA -0.862 57.400 58.200 0.104 0.000 1.116 144 S CB 0.338 63.586 63.200 0.081 0.000 1.057 144 S HN 0.590 nan 8.310 nan 0.000 0.483 145 I N 4.787 125.395 120.570 0.062 0.000 2.556 145 I HA 0.167 4.340 4.170 0.005 0.000 0.284 145 I C 0.198 176.339 176.117 0.041 0.000 1.114 145 I CA -0.250 61.079 61.300 0.048 0.000 1.418 145 I CB 0.743 38.702 38.000 -0.068 0.000 1.394 145 I HN 0.506 nan 8.210 nan 0.000 0.552 146 L N 7.072 128.375 121.223 0.134 0.000 2.384 146 L HA 0.189 4.532 4.340 0.005 0.000 0.258 146 L C 1.328 178.320 176.870 0.204 0.000 1.266 146 L CA -0.091 54.846 54.840 0.161 0.000 1.162 146 L CB 0.103 42.294 42.059 0.220 0.000 1.375 146 L HN 0.783 nan 8.230 nan 0.000 0.420 147 A N 0.677 123.543 122.820 0.076 0.000 2.251 147 A HA 0.048 4.371 4.320 0.005 0.000 0.209 147 A C 1.632 179.332 177.584 0.192 0.000 1.187 147 A CA 0.292 52.354 52.037 0.042 0.000 0.823 147 A CB 0.021 18.893 19.000 -0.212 0.000 0.846 147 A HN 0.536 nan 8.150 nan 0.000 0.486 148 E N 0.220 120.508 120.200 0.147 0.000 2.479 148 E HA 0.048 4.401 4.350 0.005 0.000 0.193 148 E C -0.250 176.431 176.600 0.136 0.000 1.049 148 E CA 0.355 56.829 56.400 0.124 0.000 0.870 148 E CB 0.260 30.006 29.700 0.076 0.000 0.944 148 E HN 0.229 nan 8.360 nan 0.000 0.492 149 K N 1.690 122.198 120.400 0.180 0.000 2.877 149 K HA 0.268 4.591 4.320 0.005 0.000 0.176 149 K C -2.548 174.094 176.600 0.069 0.000 1.075 149 K CA -1.659 54.704 56.287 0.126 0.000 0.939 149 K CB 1.483 34.064 32.500 0.136 0.000 1.237 149 K HN 0.030 nan 8.250 nan 0.000 0.607 150 P HA 0.216 nan 4.420 nan 0.000 0.279 150 P C -0.408 176.754 177.300 -0.230 0.000 1.239 150 P CA -0.463 62.452 63.100 -0.309 0.000 0.789 150 P CB 1.115 32.661 31.700 -0.257 0.000 0.933 151 R N 2.234 122.547 120.500 -0.311 0.000 2.221 151 R HA 0.449 4.792 4.340 0.005 0.000 0.327 151 R C -1.169 175.007 176.300 -0.206 0.000 1.033 151 R CA -0.555 55.420 56.100 -0.209 0.000 0.887 151 R CB 0.533 30.704 30.300 -0.215 0.000 1.057 151 R HN 0.260 nan 8.270 nan 0.000 0.455 152 V N 4.013 123.841 119.914 -0.145 0.000 2.448 152 V HA 0.409 4.532 4.120 0.005 0.000 0.295 152 V C -0.370 175.634 176.094 -0.151 0.000 1.025 152 V CA -0.607 61.616 62.300 -0.128 0.000 0.859 152 V CB 2.036 33.812 31.823 -0.078 0.000 0.988 152 V HN 0.845 nan 8.190 nan 0.000 0.431 153 T N 5.299 119.729 114.554 -0.207 0.000 2.861 153 T HA 0.647 5.000 4.350 0.005 0.000 0.287 153 T C -0.466 173.916 174.700 -0.531 0.000 1.003 153 T CA -0.704 61.174 62.100 -0.369 0.000 0.977 153 T CB 1.622 70.247 68.868 -0.405 0.000 0.996 153 T HN 0.591 nan 8.240 nan 0.000 0.448 154 R N 1.390 121.538 120.500 -0.585 0.000 2.686 154 R HA 0.678 5.021 4.340 0.005 0.000 0.286 154 R C -1.431 174.508 176.300 -0.601 0.000 0.969 154 R CA -0.708 55.127 56.100 -0.443 0.000 0.898 154 R CB 1.607 31.842 30.300 -0.108 0.000 1.183 154 R HN 0.463 nan 8.270 nan 0.000 0.456 155 F N 0.794 120.777 119.950 0.056 0.000 2.507 155 F HA 0.375 4.905 4.527 0.005 0.000 0.325 155 F C 0.179 176.009 175.800 0.050 0.000 1.116 155 F CA -1.200 56.818 58.000 0.030 0.000 0.930 155 F CB 1.411 40.405 39.000 -0.011 0.000 1.146 155 F HN 0.262 nan 8.300 nan 0.000 0.447 156 N N 3.627 122.440 118.700 0.189 0.000 2.497 156 N HA 0.479 5.222 4.740 0.005 0.000 0.268 156 N C -0.435 175.101 175.510 0.042 0.000 1.171 156 N CA -0.105 53.018 53.050 0.122 0.000 0.948 156 N CB 0.691 39.233 38.487 0.092 0.000 1.069 156 N HN 0.687 nan 8.380 nan 0.000 0.460 157 I N -1.663 118.850 120.570 -0.096 0.000 3.322 157 I HA 0.405 4.578 4.170 0.005 0.000 0.313 157 I C 0.666 176.598 176.117 -0.310 0.000 1.129 157 I CA -0.842 60.298 61.300 -0.265 0.000 0.963 157 I CB 1.617 39.335 38.000 -0.470 0.000 1.273 157 I HN 0.080 nan 8.210 nan 0.000 0.473 158 Q N 0.692 120.344 119.800 -0.248 0.000 2.389 158 Q HA 0.076 4.418 4.340 0.005 0.000 0.204 158 Q C -0.285 175.740 176.000 0.042 0.000 0.944 158 Q CA 0.868 56.627 55.803 -0.073 0.000 0.908 158 Q CB -0.062 28.661 28.738 -0.025 0.000 1.002 158 Q HN 0.795 nan 8.270 nan 0.000 0.493 159 W N 0.570 121.889 121.300 0.032 0.000 2.034 159 W HA -0.340 4.322 4.660 0.003 0.000 0.277 159 W C 0.605 177.201 176.519 0.127 0.000 1.199 159 W CA 1.059 58.385 57.345 -0.032 0.000 1.148 159 W CB -1.357 27.962 29.460 -0.235 0.000 0.887 159 W HN 0.098 nan 8.180 nan 0.000 0.537 160 D N 0.719 121.314 120.400 0.326 0.000 2.388 160 D HA 0.119 4.762 4.640 0.005 0.000 0.221 160 D C 0.337 176.716 176.300 0.132 0.000 1.133 160 D CA 0.228 54.359 54.000 0.218 0.000 0.831 160 D CB -0.577 40.323 40.800 0.166 0.000 0.962 160 D HN 0.149 nan 8.370 nan 0.000 0.502 161 N N 0.000 118.780 118.700 0.133 0.000 1.763 161 N HA 0.000 4.743 4.740 0.005 0.000 0.220 161 N CA 0.000 53.101 53.050 0.085 0.000 0.885 161 N CB 0.000 38.541 38.487 0.090 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667