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 1d7a_1_N DATA FIRST_RESID 7 DATA SEQUENCE GARVAIVXGS KSDWATXQFA AEIFEILNVP HHVEVVSAHR TPDKLFSFAE DATA SEQUENCE SAEENGYQVI IAGAGGAAHL PGXIAAKTLV PVLGVPVQSA ALSGVDSLYS DATA SEQUENCE IVQXPRGIPV GTLAIGKAGA ANAALLAAQI LATHDKELHQ RLNDWRKAQT DATA SEQUENCE DEVLENPDPR G 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 7 G C 0.000 174.901 174.900 0.001 0.000 0.946 7 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 8 A N 2.468 125.305 122.820 0.028 0.000 2.526 8 A HA 0.415 4.736 4.320 0.001 0.000 0.267 8 A C 1.302 178.975 177.584 0.148 0.000 1.095 8 A CA 0.214 52.309 52.037 0.097 0.000 0.775 8 A CB 0.077 19.193 19.000 0.192 0.000 1.036 8 A HN 0.744 nan 8.150 nan 0.000 0.510 9 R N 1.708 122.267 120.500 0.098 0.000 2.312 9 R HA 0.209 4.550 4.340 0.001 0.000 0.205 9 R C 0.043 176.442 176.300 0.165 0.000 0.904 9 R CA 0.350 56.521 56.100 0.118 0.000 1.052 9 R CB 0.552 30.872 30.300 0.034 0.000 1.014 9 R HN 0.519 nan 8.270 nan 0.000 0.503 10 V N 0.132 120.105 119.914 0.099 0.000 2.709 10 V HA 0.756 4.877 4.120 0.001 0.000 0.308 10 V C -1.600 174.467 176.094 -0.045 0.000 1.062 10 V CA -0.819 61.488 62.300 0.011 0.000 0.901 10 V CB 1.844 33.596 31.823 -0.117 0.000 1.003 10 V HN 0.086 nan 8.190 nan 0.000 0.425 11 A N 7.080 129.789 122.820 -0.186 0.000 2.331 11 A HA 0.869 5.189 4.320 0.001 0.000 0.320 11 A C -0.780 176.820 177.584 0.028 0.000 1.138 11 A CA -0.644 51.270 52.037 -0.204 0.000 0.790 11 A CB 0.994 19.647 19.000 -0.578 0.000 1.206 11 A HN 0.850 nan 8.150 nan 0.000 0.470 12 I N 3.726 124.348 120.570 0.087 0.000 2.354 12 I HA 0.439 4.610 4.170 0.001 0.000 0.286 12 I C 0.012 176.134 176.117 0.009 0.000 1.007 12 I CA -0.638 60.724 61.300 0.103 0.000 1.167 12 I CB 1.367 39.486 38.000 0.199 0.000 1.320 12 I HN 0.569 nan 8.210 nan 0.000 0.458 16 S N -0.350 115.358 115.700 0.014 0.000 2.627 16 S HA 0.422 4.893 4.470 0.001 0.000 0.283 16 S C 0.577 175.197 174.600 0.033 0.000 1.127 16 S CA -0.335 57.876 58.200 0.018 0.000 0.863 16 S CB 2.025 65.241 63.200 0.027 0.000 1.121 16 S HN 0.454 nan 8.310 nan 0.000 0.479 17 K N 0.011 120.424 120.400 0.023 0.000 2.432 17 K HA 0.006 4.326 4.320 0.001 0.000 0.196 17 K C 1.494 178.154 176.600 0.100 0.000 1.038 17 K CA 1.265 57.572 56.287 0.034 0.000 0.986 17 K CB -0.271 32.221 32.500 -0.014 0.000 0.782 17 K HN 0.473 nan 8.250 nan 0.000 0.485 18 S N 0.866 116.613 115.700 0.078 0.000 2.522 18 S HA -0.064 4.407 4.470 0.001 0.000 0.227 18 S C 1.050 175.711 174.600 0.101 0.000 0.986 18 S CA 0.665 58.916 58.200 0.084 0.000 0.929 18 S CB -0.059 63.171 63.200 0.050 0.000 0.769 18 S HN 0.217 nan 8.310 nan 0.000 0.529 19 D N 0.395 120.863 120.400 0.114 0.000 2.355 19 D HA 0.015 4.655 4.640 0.001 0.000 0.218 19 D C 1.170 177.566 176.300 0.161 0.000 1.004 19 D CA 0.133 54.198 54.000 0.108 0.000 0.880 19 D CB -0.353 40.499 40.800 0.086 0.000 0.911 19 D HN 0.601 nan 8.370 nan 0.000 0.528 20 W N 1.835 123.133 121.300 -0.004 0.000 2.392 20 W HA -0.167 4.494 4.660 0.001 0.000 0.279 20 W C 1.795 178.318 176.519 0.006 0.000 1.225 20 W CA 1.129 58.467 57.345 -0.011 0.000 1.233 20 W CB 0.236 29.680 29.460 -0.026 0.000 1.122 20 W HN -0.032 nan 8.180 nan 0.000 0.561 21 A N 0.613 123.434 122.820 0.001 0.000 1.940 21 A HA -0.139 4.181 4.320 0.001 0.000 0.219 21 A C 1.344 178.922 177.584 -0.011 0.000 1.176 21 A CA 1.919 53.928 52.037 -0.047 0.000 0.631 21 A CB -1.034 17.987 19.000 0.035 0.000 0.814 21 A HN 0.188 nan 8.150 nan 0.000 0.446 25 F N 1.813 121.495 119.950 -0.447 0.000 2.558 25 F HA 0.324 4.852 4.527 0.001 0.000 0.298 25 F C 2.336 177.943 175.800 -0.321 0.000 1.119 25 F CA 1.084 58.900 58.000 -0.307 0.000 1.451 25 F CB 0.306 39.166 39.000 -0.234 0.000 1.091 25 F HN 0.383 nan 8.300 nan 0.000 0.563 26 A N 0.039 122.730 122.820 -0.215 0.000 1.855 26 A HA 0.091 4.412 4.320 0.001 0.000 0.213 26 A C 2.388 179.654 177.584 -0.530 0.000 1.195 26 A CA 1.195 53.012 52.037 -0.367 0.000 0.610 26 A CB -1.197 17.650 19.000 -0.254 0.000 0.837 26 A HN 0.229 nan 8.150 nan 0.000 0.444 27 A N -0.048 122.583 122.820 -0.316 0.000 1.978 27 A HA -0.218 4.103 4.320 0.001 0.000 0.220 27 A C 2.000 179.471 177.584 -0.188 0.000 1.170 27 A CA 1.921 53.838 52.037 -0.200 0.000 0.636 27 A CB -0.569 18.534 19.000 0.172 0.000 0.810 27 A HN 0.708 nan 8.150 nan 0.000 0.448 28 E N -0.279 119.783 120.200 -0.230 0.000 2.077 28 E HA -0.177 4.173 4.350 0.001 0.000 0.193 28 E C 1.758 178.262 176.600 -0.160 0.000 0.989 28 E CA 1.260 57.561 56.400 -0.165 0.000 0.800 28 E CB -0.142 29.434 29.700 -0.206 0.000 0.746 28 E HN 0.496 nan 8.360 nan 0.000 0.452 29 I N 0.596 120.990 120.570 -0.294 0.000 2.226 29 I HA -0.238 3.933 4.170 0.001 0.000 0.245 29 I C 2.163 178.138 176.117 -0.237 0.000 1.100 29 I CA 1.342 62.419 61.300 -0.371 0.000 1.374 29 I CB -1.123 36.542 38.000 -0.557 0.000 1.057 29 I HN 0.234 nan 8.210 nan 0.000 0.413 30 F N 1.205 121.017 119.950 -0.231 0.000 2.234 30 F HA -0.176 4.351 4.527 0.001 0.000 0.299 30 F C 2.473 178.242 175.800 -0.052 0.000 1.087 30 F CA 0.527 58.408 58.000 -0.199 0.000 1.340 30 F CB -0.094 38.633 39.000 -0.454 0.000 1.031 30 F HN 0.169 nan 8.300 nan 0.000 0.500 31 E N 0.702 120.995 120.200 0.155 0.000 2.072 31 E HA -0.147 4.204 4.350 0.001 0.000 0.190 31 E C 2.182 178.836 176.600 0.090 0.000 0.982 31 E CA 0.972 57.463 56.400 0.152 0.000 0.803 31 E CB -0.060 29.718 29.700 0.130 0.000 0.755 31 E HN 0.429 nan 8.360 nan 0.000 0.453 32 I N 0.944 121.539 120.570 0.040 0.000 2.179 32 I HA -0.257 3.913 4.170 0.001 0.000 0.242 32 I C 2.064 178.201 176.117 0.033 0.000 1.088 32 I CA 1.134 62.456 61.300 0.037 0.000 1.357 32 I CB -0.151 37.851 38.000 0.003 0.000 1.051 32 I HN 0.110 nan 8.210 nan 0.000 0.409 33 L N 0.479 121.697 121.223 -0.008 0.000 2.599 33 L HA 0.014 4.355 4.340 0.001 0.000 0.230 33 L C 0.426 177.331 176.870 0.060 0.000 1.141 33 L CA 0.039 54.884 54.840 0.010 0.000 0.877 33 L CB -0.650 41.393 42.059 -0.026 0.000 1.009 33 L HN 0.417 nan 8.230 nan 0.000 0.447 34 N N 0.793 119.543 118.700 0.083 0.000 2.671 34 N HA -0.179 4.562 4.740 0.001 0.000 0.261 34 N C -1.201 174.354 175.510 0.074 0.000 1.053 34 N CA 0.257 53.358 53.050 0.086 0.000 0.732 34 N CB -0.997 37.530 38.487 0.066 0.000 0.887 34 N HN 0.008 nan 8.380 nan 0.000 0.546 35 V N 2.425 122.394 119.914 0.092 0.000 2.409 35 V HA 0.502 4.622 4.120 0.001 0.000 0.291 35 V C -1.921 174.198 176.094 0.042 0.000 1.020 35 V CA -1.439 60.854 62.300 -0.011 0.000 0.848 35 V CB 1.988 33.705 31.823 -0.176 0.000 0.990 35 V HN 0.225 nan 8.190 nan 0.000 0.430 36 P HA 0.279 nan 4.420 nan 0.000 0.271 36 P C -0.905 176.418 177.300 0.040 0.000 1.216 36 P CA 0.279 63.396 63.100 0.029 0.000 0.771 36 P CB 0.311 32.012 31.700 0.002 0.000 0.864 37 H N 0.208 119.263 119.070 -0.025 0.000 3.037 37 H HA 0.465 5.022 4.556 0.001 0.000 0.355 37 H C -1.577 173.835 175.328 0.141 0.000 1.263 37 H CA -0.820 55.232 56.048 0.006 0.000 1.129 37 H CB 1.119 30.851 29.762 -0.050 0.000 1.861 37 H HN 0.452 nan 8.280 nan 0.000 0.546 38 H N 0.787 119.923 119.070 0.109 0.000 2.469 38 H HA 0.601 5.158 4.556 0.001 0.000 0.342 38 H C -1.370 174.018 175.328 0.099 0.000 1.115 38 H CA -0.517 55.578 56.048 0.078 0.000 1.204 38 H CB 1.421 31.286 29.762 0.172 0.000 1.492 38 H HN 0.455 nan 8.280 nan 0.000 0.499 39 V N 4.891 124.540 119.914 -0.443 0.000 2.604 39 V HA 0.414 4.535 4.120 0.001 0.000 0.305 39 V C -0.393 175.359 176.094 -0.571 0.000 1.043 39 V CA -0.689 61.417 62.300 -0.323 0.000 0.888 39 V CB 1.484 33.218 31.823 -0.147 0.000 0.995 39 V HN 0.929 nan 8.190 nan 0.000 0.429 40 E N 2.709 122.687 120.200 -0.371 0.000 2.375 40 E HA 0.555 4.906 4.350 0.001 0.000 0.280 40 E C -2.078 174.395 176.600 -0.212 0.000 0.972 40 E CA -0.605 55.615 56.400 -0.301 0.000 0.782 40 E CB 2.519 32.074 29.700 -0.242 0.000 1.229 40 E HN 0.374 nan 8.360 nan 0.000 0.439 41 V N 3.493 123.308 119.914 -0.166 0.000 2.348 41 V HA 0.358 4.479 4.120 0.001 0.000 0.270 41 V C -0.593 175.428 176.094 -0.122 0.000 1.037 41 V CA -0.441 61.786 62.300 -0.122 0.000 0.872 41 V CB 1.072 32.839 31.823 -0.093 0.000 1.002 41 V HN 0.447 nan 8.190 nan 0.000 0.464 42 V N 4.238 124.066 119.914 -0.143 0.000 2.443 42 V HA 0.414 4.535 4.120 0.001 0.000 0.293 42 V C 0.096 176.137 176.094 -0.087 0.000 1.021 42 V CA -0.335 61.885 62.300 -0.133 0.000 0.848 42 V CB 1.909 33.585 31.823 -0.245 0.000 0.998 42 V HN 0.784 nan 8.190 nan 0.000 0.424 43 S N 3.380 119.046 115.700 -0.057 0.000 2.457 43 S HA 0.608 5.079 4.470 0.001 0.000 0.289 43 S C 1.215 175.764 174.600 -0.085 0.000 1.163 43 S CA 0.152 58.318 58.200 -0.057 0.000 1.078 43 S CB 1.644 64.831 63.200 -0.023 0.000 0.987 43 S HN 0.968 nan 8.310 nan 0.000 0.482 44 A N 4.019 126.732 122.820 -0.179 0.000 1.969 44 A HA -0.003 4.318 4.320 0.001 0.000 0.218 44 A C 1.416 178.813 177.584 -0.310 0.000 1.169 44 A CA 1.527 53.406 52.037 -0.264 0.000 0.635 44 A CB -0.719 18.053 19.000 -0.381 0.000 0.810 44 A HN 1.005 nan 8.150 nan 0.000 0.445 45 H N -1.872 117.209 119.070 0.017 0.000 2.476 45 H HA 0.205 4.762 4.556 0.001 0.000 0.292 45 H C 2.192 177.516 175.328 -0.005 0.000 1.019 45 H CA 0.609 56.660 56.048 0.006 0.000 1.330 45 H CB 0.211 29.967 29.762 -0.010 0.000 1.451 45 H HN 0.324 nan 8.280 nan 0.000 0.535 46 R N 0.479 121.029 120.500 0.083 0.000 2.173 46 R HA 0.050 4.391 4.340 0.001 0.000 0.208 46 R C 0.314 176.622 176.300 0.015 0.000 1.035 46 R CA 1.459 57.584 56.100 0.043 0.000 1.004 46 R CB 0.528 30.848 30.300 0.032 0.000 0.917 46 R HN 0.243 nan 8.270 nan 0.000 0.462 47 T N -2.147 112.407 114.554 -0.000 0.000 3.658 47 T HA 0.238 4.589 4.350 0.001 0.000 0.245 47 T C -2.136 172.556 174.700 -0.013 0.000 1.292 47 T CA -1.460 60.637 62.100 -0.005 0.000 1.598 47 T CB 1.273 70.140 68.868 -0.002 0.000 0.861 47 T HN -0.131 nan 8.240 nan 0.000 0.663 48 P HA -0.082 nan 4.420 nan 0.000 0.216 48 P C 0.820 178.050 177.300 -0.116 0.000 1.150 48 P CA 1.077 64.127 63.100 -0.084 0.000 0.837 48 P CB 0.286 31.915 31.700 -0.118 0.000 0.786 49 D N 0.029 120.377 120.400 -0.088 0.000 2.224 49 D HA -0.115 4.526 4.640 0.001 0.000 0.205 49 D C 2.005 178.351 176.300 0.076 0.000 0.965 49 D CA 0.908 54.879 54.000 -0.048 0.000 0.852 49 D CB -0.101 40.679 40.800 -0.033 0.000 0.947 49 D HN 0.314 nan 8.370 nan 0.000 0.494 50 K N 0.874 121.320 120.400 0.076 0.000 2.228 50 K HA -0.034 4.286 4.320 0.001 0.000 0.202 50 K C 2.258 178.978 176.600 0.201 0.000 1.051 50 K CA 0.136 56.497 56.287 0.122 0.000 0.960 50 K CB 0.051 32.597 32.500 0.076 0.000 0.743 50 K HN 0.065 nan 8.250 nan 0.000 0.458 51 L N 0.389 121.725 121.223 0.189 0.000 2.017 51 L HA -0.171 4.170 4.340 0.001 0.000 0.208 51 L C 1.989 179.116 176.870 0.429 0.000 1.073 51 L CA 1.301 56.305 54.840 0.273 0.000 0.745 51 L CB -0.282 41.910 42.059 0.222 0.000 0.894 51 L HN 0.096 nan 8.230 nan 0.000 0.432 52 F N 0.459 120.472 119.950 0.105 0.000 2.075 52 F HA -0.247 4.281 4.527 0.001 0.000 0.297 52 F C 3.096 178.950 175.800 0.090 0.000 1.113 52 F CA 1.416 59.468 58.000 0.086 0.000 1.218 52 F CB -1.311 37.723 39.000 0.056 0.000 0.984 52 F HN 0.332 nan 8.300 nan 0.000 0.472 53 S N -0.074 115.802 115.700 0.294 0.000 2.370 53 S HA -0.289 4.182 4.470 0.001 0.000 0.226 53 S C 2.075 176.771 174.600 0.160 0.000 1.033 53 S CA 1.249 59.557 58.200 0.180 0.000 1.011 53 S CB -1.608 61.686 63.200 0.158 0.000 0.852 53 S HN 0.330 nan 8.310 nan 0.000 0.457 54 F N 3.094 123.107 119.950 0.106 0.000 2.075 54 F HA 0.086 4.614 4.527 0.001 0.000 0.297 54 F C 2.576 178.431 175.800 0.092 0.000 1.113 54 F CA 1.100 59.163 58.000 0.104 0.000 1.218 54 F CB -1.036 38.031 39.000 0.113 0.000 0.984 54 F HN 0.292 nan 8.300 nan 0.000 0.472 55 A N 0.272 123.140 122.820 0.080 0.000 1.865 55 A HA -0.232 4.089 4.320 0.001 0.000 0.217 55 A C 2.101 179.600 177.584 -0.140 0.000 1.191 55 A CA 1.962 53.966 52.037 -0.054 0.000 0.623 55 A CB -1.105 17.916 19.000 0.034 0.000 0.826 55 A HN 0.576 nan 8.150 nan 0.000 0.444 56 E N 0.122 120.262 120.200 -0.100 0.000 2.171 56 E HA -0.154 4.196 4.350 0.001 0.000 0.197 56 E C 1.851 178.384 176.600 -0.111 0.000 0.997 56 E CA 1.512 57.851 56.400 -0.101 0.000 0.810 56 E CB -0.165 29.498 29.700 -0.061 0.000 0.738 56 E HN 0.765 nan 8.360 nan 0.000 0.467 57 S N -0.740 114.877 115.700 -0.137 0.000 2.572 57 S HA 0.389 4.860 4.470 0.001 0.000 0.228 57 S C 1.627 176.089 174.600 -0.230 0.000 0.963 57 S CA 0.102 58.210 58.200 -0.154 0.000 0.939 57 S CB 0.888 64.019 63.200 -0.115 0.000 0.804 57 S HN 0.239 nan 8.310 nan 0.000 0.480 58 A N 2.474 125.132 122.820 -0.269 0.000 1.877 58 A HA -0.080 4.241 4.320 0.001 0.000 0.216 58 A C 2.163 179.645 177.584 -0.171 0.000 1.186 58 A CA 1.510 53.417 52.037 -0.217 0.000 0.620 58 A CB -0.632 18.250 19.000 -0.196 0.000 0.822 58 A HN 0.599 nan 8.150 nan 0.000 0.443 59 E N -0.520 119.599 120.200 -0.134 0.000 2.077 59 E HA -0.211 4.140 4.350 0.001 0.000 0.193 59 E C 2.016 178.522 176.600 -0.158 0.000 0.989 59 E CA 1.458 57.789 56.400 -0.117 0.000 0.800 59 E CB -0.126 29.523 29.700 -0.085 0.000 0.746 59 E HN 0.721 nan 8.360 nan 0.000 0.452 60 E N 0.605 120.705 120.200 -0.167 0.000 2.106 60 E HA -0.122 4.228 4.350 0.001 0.000 0.192 60 E C 1.170 177.631 176.600 -0.232 0.000 0.984 60 E CA 0.927 57.228 56.400 -0.165 0.000 0.806 60 E CB -0.117 29.502 29.700 -0.135 0.000 0.750 60 E HN 0.256 nan 8.360 nan 0.000 0.458 61 N N -0.389 118.101 118.700 -0.349 0.000 2.515 61 N HA 0.049 4.789 4.740 0.001 0.000 0.191 61 N C 0.581 175.710 175.510 -0.636 0.000 1.182 61 N CA 0.284 53.025 53.050 -0.516 0.000 0.879 61 N CB 0.488 38.554 38.487 -0.701 0.000 0.984 61 N HN 0.258 nan 8.380 nan 0.000 0.453 62 G N 0.322 108.868 108.800 -0.424 0.000 2.159 62 G HA2 -0.321 3.640 3.960 0.001 0.000 0.256 62 G HA3 -0.321 3.640 3.960 0.001 0.000 0.256 62 G C -0.241 174.540 174.900 -0.199 0.000 0.977 62 G CA -0.321 44.608 45.100 -0.285 0.000 0.652 62 G HN 0.454 nan 8.290 nan 0.000 0.531 63 Y N 0.498 120.758 120.300 -0.067 0.000 2.442 63 Y HA 0.339 4.889 4.550 0.001 0.000 0.330 63 Y C 1.787 177.669 175.900 -0.031 0.000 1.129 63 Y CA 0.082 58.159 58.100 -0.038 0.000 1.365 63 Y CB 0.681 39.119 38.460 -0.037 0.000 1.233 63 Y HN 0.223 nan 8.280 nan 0.000 0.529 64 Q N 1.829 121.726 119.800 0.161 0.000 2.317 64 Q HA 0.226 4.566 4.340 0.001 0.000 0.220 64 Q C -0.788 175.265 176.000 0.089 0.000 0.873 64 Q CA 0.166 56.020 55.803 0.086 0.000 0.936 64 Q CB 1.142 29.914 28.738 0.055 0.000 1.105 64 Q HN 0.432 nan 8.270 nan 0.000 0.520 65 V N 0.967 120.945 119.914 0.107 0.000 2.969 65 V HA 0.422 4.543 4.120 0.001 0.000 0.304 65 V C -1.142 175.004 176.094 0.087 0.000 1.192 65 V CA -0.697 61.658 62.300 0.092 0.000 0.962 65 V CB 2.496 34.375 31.823 0.092 0.000 1.045 65 V HN 0.064 nan 8.190 nan 0.000 0.428 66 I N 4.452 125.076 120.570 0.090 0.000 2.465 66 I HA 0.546 4.716 4.170 0.001 0.000 0.291 66 I C -0.925 175.250 176.117 0.098 0.000 1.014 66 I CA -0.489 60.868 61.300 0.095 0.000 1.093 66 I CB 2.141 40.226 38.000 0.143 0.000 1.267 66 I HN 0.430 nan 8.210 nan 0.000 0.431 67 I N 5.704 126.332 120.570 0.097 0.000 2.354 67 I HA 0.553 4.724 4.170 0.001 0.000 0.286 67 I C 0.012 176.166 176.117 0.062 0.000 1.007 67 I CA -0.332 61.018 61.300 0.082 0.000 1.167 67 I CB 1.564 39.620 38.000 0.094 0.000 1.320 67 I HN 0.593 nan 8.210 nan 0.000 0.458 68 A N 4.908 127.760 122.820 0.053 0.000 2.331 68 A HA 0.871 5.192 4.320 0.001 0.000 0.320 68 A C -0.112 177.492 177.584 0.033 0.000 1.138 68 A CA -0.513 51.546 52.037 0.036 0.000 0.790 68 A CB 1.341 20.368 19.000 0.045 0.000 1.206 68 A HN 0.771 nan 8.150 nan 0.000 0.470 69 G N 0.152 108.968 108.800 0.027 0.000 2.495 69 G HA2 0.850 4.810 3.960 0.001 0.000 0.318 69 G HA3 0.850 4.810 3.960 0.001 0.000 0.318 69 G C -0.571 174.344 174.900 0.025 0.000 1.257 69 G CA -0.000 45.116 45.100 0.027 0.000 0.962 69 G HN 1.857 nan 8.290 nan 0.000 0.483 70 A N 0.050 122.886 122.820 0.026 0.000 2.597 70 A HA 0.933 5.253 4.320 0.001 0.000 0.292 70 A C -0.280 177.317 177.584 0.022 0.000 1.057 70 A CA -0.056 51.995 52.037 0.024 0.000 0.674 70 A CB 1.344 20.360 19.000 0.026 0.000 1.278 70 A HN 1.877 nan 8.150 nan 0.000 0.416 71 G N -1.058 107.752 108.800 0.016 0.000 2.533 71 G HA2 0.803 4.763 3.960 0.001 0.000 0.304 71 G HA3 0.803 4.763 3.960 0.001 0.000 0.304 71 G C 0.648 175.547 174.900 -0.001 0.000 1.263 71 G CA 0.382 45.485 45.100 0.006 0.000 0.964 71 G HN 2.474 nan 8.290 nan 0.000 0.479 72 G N 0.158 108.952 108.800 -0.011 0.000 2.536 72 G HA2 0.210 4.170 3.960 0.001 0.000 0.277 72 G HA3 0.210 4.170 3.960 0.001 0.000 0.277 72 G C 0.850 175.742 174.900 -0.013 0.000 1.155 72 G CA 0.591 45.679 45.100 -0.021 0.000 0.960 72 G HN 2.154 nan 8.290 nan 0.000 0.544 73 A N 0.867 123.652 122.820 -0.059 0.000 2.922 73 A HA 0.748 5.068 4.320 0.001 0.000 0.298 73 A C 0.786 178.277 177.584 -0.156 0.000 1.588 73 A CA 1.348 53.322 52.037 -0.104 0.000 1.288 73 A CB -0.547 18.295 19.000 -0.264 0.000 1.130 73 A HN 2.315 nan 8.150 nan 0.000 0.557 74 A N 2.302 125.149 122.820 0.046 0.000 2.805 74 A HA 0.419 4.740 4.320 0.001 0.000 0.301 74 A C 0.527 178.262 177.584 0.252 0.000 1.557 74 A CA -0.313 51.781 52.037 0.096 0.000 1.254 74 A CB -0.484 18.566 19.000 0.084 0.000 1.114 74 A HN 0.772 nan 8.150 nan 0.000 0.553 75 H N 1.859 120.988 119.070 0.097 0.000 2.563 75 H HA 0.009 4.566 4.556 0.001 0.000 0.264 75 H C 1.695 177.023 175.328 0.000 0.000 0.957 75 H CA 0.627 56.709 56.048 0.057 0.000 1.173 75 H CB -0.063 29.748 29.762 0.082 0.000 1.420 75 H HN 0.622 nan 8.280 nan 0.000 0.551 76 L N 1.985 123.257 121.223 0.081 0.000 1.971 76 L HA -0.079 4.261 4.340 0.001 0.000 0.215 76 L C -0.748 176.164 176.870 0.070 0.000 1.072 76 L CA 1.962 56.825 54.840 0.037 0.000 0.758 76 L CB -1.257 40.801 42.059 -0.002 0.000 0.889 76 L HN 0.102 nan 8.230 nan 0.000 0.433 77 P HA -0.069 nan 4.420 nan 0.000 0.215 77 P C 0.760 178.107 177.300 0.078 0.000 1.157 77 P CA 1.521 64.666 63.100 0.075 0.000 0.868 77 P CB -0.446 31.295 31.700 0.069 0.000 0.788 81 A N 1.138 123.990 122.820 0.054 0.000 2.019 81 A HA 0.059 4.379 4.320 0.001 0.000 0.219 81 A C 2.208 179.793 177.584 0.002 0.000 1.164 81 A CA 2.067 54.123 52.037 0.031 0.000 0.644 81 A CB -0.444 18.578 19.000 0.036 0.000 0.805 81 A HN 0.469 nan 8.150 nan 0.000 0.449 82 A N -1.077 121.740 122.820 -0.006 0.000 2.067 82 A HA 0.024 4.345 4.320 0.001 0.000 0.217 82 A C 1.787 179.313 177.584 -0.095 0.000 1.156 82 A CA 1.146 53.163 52.037 -0.034 0.000 0.683 82 A CB -0.052 18.940 19.000 -0.014 0.000 0.808 82 A HN 0.243 nan 8.150 nan 0.000 0.455 83 K N -0.463 119.858 120.400 -0.132 0.000 2.372 83 K HA 0.155 4.476 4.320 0.001 0.000 0.200 83 K C -0.103 176.416 176.600 -0.134 0.000 1.022 83 K CA 0.370 56.528 56.287 -0.214 0.000 1.125 83 K CB 0.359 32.630 32.500 -0.382 0.000 0.855 83 K HN 0.367 nan 8.250 nan 0.000 0.524 84 T N -0.675 113.834 114.554 -0.076 0.000 2.840 84 T HA 0.402 4.753 4.350 0.001 0.000 0.317 84 T C -0.212 174.470 174.700 -0.030 0.000 1.401 84 T CA -0.588 61.480 62.100 -0.055 0.000 1.028 84 T CB 1.065 69.905 68.868 -0.046 0.000 1.317 84 T HN -0.040 nan 8.240 nan 0.000 0.495 85 L N 2.358 123.566 121.223 -0.026 0.000 2.607 85 L HA 0.362 4.702 4.340 0.001 0.000 0.228 85 L C 0.320 177.191 176.870 0.001 0.000 1.123 85 L CA -0.070 54.763 54.840 -0.012 0.000 0.890 85 L CB 0.705 42.754 42.059 -0.017 0.000 1.103 85 L HN 0.388 nan 8.230 nan 0.000 0.468 86 V N 1.649 121.566 119.914 0.005 0.000 2.521 86 V HA 0.106 4.227 4.120 0.001 0.000 0.286 86 V C -1.891 174.226 176.094 0.039 0.000 1.034 86 V CA -1.288 61.027 62.300 0.026 0.000 1.045 86 V CB 0.405 32.251 31.823 0.038 0.000 0.974 86 V HN 0.061 nan 8.190 nan 0.000 0.480 87 P HA 0.057 nan 4.420 nan 0.000 0.262 87 P C -0.689 176.648 177.300 0.061 0.000 1.182 87 P CA 0.322 63.452 63.100 0.049 0.000 0.761 87 P CB 0.355 32.086 31.700 0.052 0.000 0.795 88 V N 5.586 125.535 119.914 0.058 0.000 2.459 88 V HA 0.359 4.480 4.120 0.001 0.000 0.295 88 V C 0.143 176.273 176.094 0.060 0.000 1.029 88 V CA -0.535 61.805 62.300 0.068 0.000 0.874 88 V CB 1.477 33.343 31.823 0.070 0.000 0.985 88 V HN 0.336 nan 8.190 nan 0.000 0.438 89 L N 4.255 125.515 121.223 0.062 0.000 2.313 89 L HA 0.761 5.102 4.340 0.001 0.000 0.283 89 L C 0.592 177.491 176.870 0.047 0.000 1.013 89 L CA -0.400 54.470 54.840 0.051 0.000 0.816 89 L CB 1.812 43.901 42.059 0.050 0.000 1.236 89 L HN 0.754 nan 8.230 nan 0.000 0.419 90 G N 2.338 111.163 108.800 0.042 0.000 2.379 90 G HA2 0.591 4.552 3.960 0.001 0.000 0.327 90 G HA3 0.591 4.552 3.960 0.001 0.000 0.327 90 G C -0.927 173.989 174.900 0.028 0.000 1.145 90 G CA -0.344 44.780 45.100 0.040 0.000 0.905 90 G HN 0.290 nan 8.290 nan 0.000 0.466 91 V N 3.683 123.611 119.914 0.023 0.000 2.407 91 V HA 0.318 4.438 4.120 0.001 0.000 0.291 91 V C -2.296 173.805 176.094 0.010 0.000 1.018 91 V CA -1.655 60.650 62.300 0.008 0.000 0.842 91 V CB 2.178 33.999 31.823 -0.003 0.000 0.996 91 V HN 0.576 nan 8.190 nan 0.000 0.426 92 P HA 0.223 nan 4.420 nan 0.000 0.281 92 P C -0.346 176.948 177.300 -0.011 0.000 1.286 92 P CA -0.012 63.090 63.100 0.004 0.000 0.772 92 P CB 0.850 32.551 31.700 0.000 0.000 0.862 93 V N 4.531 124.442 119.914 -0.005 0.000 2.583 93 V HA 0.097 4.218 4.120 0.001 0.000 0.287 93 V C 0.843 176.925 176.094 -0.021 0.000 1.051 93 V CA -0.295 61.999 62.300 -0.011 0.000 1.010 93 V CB 0.911 32.736 31.823 0.003 0.000 0.988 93 V HN 0.514 nan 8.190 nan 0.000 0.478 94 Q N 3.099 122.882 119.800 -0.030 0.000 2.281 94 Q HA 0.184 4.525 4.340 0.001 0.000 0.267 94 Q C 0.330 176.312 176.000 -0.029 0.000 1.053 94 Q CA -0.280 55.501 55.803 -0.036 0.000 0.905 94 Q CB 0.626 29.338 28.738 -0.044 0.000 1.195 94 Q HN 0.971 nan 8.270 nan 0.000 0.398 95 S N 2.631 118.311 115.700 -0.033 0.000 2.632 95 S HA 0.476 4.947 4.470 0.001 0.000 0.267 95 S C 0.844 175.427 174.600 -0.029 0.000 1.276 95 S CA -0.327 57.856 58.200 -0.028 0.000 0.998 95 S CB 1.630 64.811 63.200 -0.032 0.000 0.953 95 S HN 0.718 nan 8.310 nan 0.000 0.547 96 A N 1.987 124.793 122.820 -0.023 0.000 1.832 96 A HA 0.223 4.544 4.320 0.001 0.000 0.214 96 A C 2.365 179.934 177.584 -0.025 0.000 1.200 96 A CA 1.616 53.640 52.037 -0.022 0.000 0.610 96 A CB -1.699 17.291 19.000 -0.016 0.000 0.842 96 A HN 1.287 nan 8.150 nan 0.000 0.444 97 A N -0.524 122.281 122.820 -0.025 0.000 1.855 97 A HA 0.059 4.380 4.320 0.001 0.000 0.215 97 A C 1.909 179.473 177.584 -0.033 0.000 1.191 97 A CA 1.505 53.526 52.037 -0.026 0.000 0.613 97 A CB -0.585 18.401 19.000 -0.022 0.000 0.829 97 A HN 0.456 nan 8.150 nan 0.000 0.442 98 L N -0.409 120.789 121.223 -0.042 0.000 2.628 98 L HA 0.126 4.467 4.340 0.001 0.000 0.229 98 L C 0.621 177.447 176.870 -0.073 0.000 1.137 98 L CA 0.244 55.048 54.840 -0.060 0.000 0.909 98 L CB -0.038 41.978 42.059 -0.072 0.000 1.137 98 L HN 0.315 nan 8.230 nan 0.000 0.470 99 S N 0.675 116.340 115.700 -0.058 0.000 3.533 99 S HA -0.244 4.227 4.470 0.001 0.000 0.347 99 S C 1.369 175.926 174.600 -0.071 0.000 1.101 99 S CA 0.814 58.979 58.200 -0.058 0.000 1.009 99 S CB -1.339 61.828 63.200 -0.055 0.000 0.916 99 S HN 0.911 nan 8.310 nan 0.000 0.496 100 G N -1.979 106.776 108.800 -0.075 0.000 2.175 100 G HA2 -0.341 3.620 3.960 0.001 0.000 0.244 100 G HA3 -0.341 3.620 3.960 0.001 0.000 0.244 100 G C 0.705 175.528 174.900 -0.128 0.000 0.982 100 G CA 0.335 45.387 45.100 -0.080 0.000 0.641 100 G HN 0.938 nan 8.290 nan 0.000 0.527 101 V N 2.173 121.975 119.914 -0.187 0.000 2.427 101 V HA -0.119 4.002 4.120 0.001 0.000 0.248 101 V C 2.787 178.607 176.094 -0.457 0.000 1.051 101 V CA 2.801 64.880 62.300 -0.368 0.000 1.048 101 V CB -0.380 31.212 31.823 -0.386 0.000 0.666 101 V HN 0.724 nan 8.190 nan 0.000 0.456 102 D N -0.301 119.958 120.400 -0.235 0.000 2.149 102 D HA -0.125 4.516 4.640 0.001 0.000 0.201 102 D C 2.095 178.378 176.300 -0.028 0.000 0.972 102 D CA 1.545 55.478 54.000 -0.112 0.000 0.835 102 D CB -0.590 40.181 40.800 -0.049 0.000 0.966 102 D HN 0.398 nan 8.370 nan 0.000 0.476 103 S N 0.330 116.006 115.700 -0.039 0.000 2.356 103 S HA -0.090 4.380 4.470 0.001 0.000 0.223 103 S C 1.820 176.442 174.600 0.036 0.000 1.032 103 S CA 0.774 58.978 58.200 0.006 0.000 1.005 103 S CB -0.454 62.740 63.200 -0.010 0.000 0.867 103 S HN 0.241 nan 8.310 nan 0.000 0.449 104 L N 0.913 122.137 121.223 0.001 0.000 1.994 104 L HA -0.096 4.245 4.340 0.001 0.000 0.208 104 L C 2.061 179.055 176.870 0.207 0.000 1.071 104 L CA 1.862 56.740 54.840 0.064 0.000 0.745 104 L CB -0.920 41.149 42.059 0.017 0.000 0.892 104 L HN 0.225 nan 8.230 nan 0.000 0.431 105 Y N -0.210 120.107 120.300 0.029 0.000 2.224 105 Y HA -0.150 4.401 4.550 0.001 0.000 0.289 105 Y C 2.873 178.802 175.900 0.048 0.000 1.146 105 Y CA 1.070 59.190 58.100 0.033 0.000 1.182 105 Y CB -1.339 37.140 38.460 0.030 0.000 0.983 105 Y HN 0.269 nan 8.280 nan 0.000 0.524 106 S N -0.225 115.612 115.700 0.230 0.000 2.423 106 S HA -0.065 4.406 4.470 0.001 0.000 0.231 106 S C 2.020 176.713 174.600 0.155 0.000 1.014 106 S CA 1.082 59.397 58.200 0.192 0.000 0.965 106 S CB -0.187 63.136 63.200 0.205 0.000 0.785 106 S HN 0.375 nan 8.310 nan 0.000 0.495 107 I N -0.394 120.256 120.570 0.132 0.000 2.927 107 I HA 0.068 4.238 4.170 0.001 0.000 0.268 107 I C 2.123 178.290 176.117 0.083 0.000 1.153 107 I CA 0.407 61.768 61.300 0.101 0.000 1.459 107 I CB -0.086 37.964 38.000 0.083 0.000 1.149 107 I HN 0.126 nan 8.210 nan 0.000 0.443 108 V N 0.579 120.549 119.914 0.093 0.000 2.649 108 V HA -0.036 4.085 4.120 0.001 0.000 0.248 108 V C 1.389 177.510 176.094 0.044 0.000 1.054 108 V CA 1.063 63.405 62.300 0.070 0.000 1.073 108 V CB -0.130 31.742 31.823 0.081 0.000 0.699 108 V HN 0.287 nan 8.190 nan 0.000 0.463 112 R N 0.120 120.620 120.500 -0.000 0.000 2.502 112 R HA 0.368 4.709 4.340 0.001 0.000 0.292 112 R C 1.002 177.302 176.300 0.002 0.000 0.998 112 R CA 2.058 58.158 56.100 0.001 0.000 1.056 112 R CB -0.550 29.750 30.300 -0.000 0.000 0.939 112 R HN 0.858 nan 8.270 nan 0.000 0.411 113 G N 3.812 112.614 108.800 0.003 0.000 2.612 113 G HA2 -0.190 3.771 3.960 0.001 0.000 0.200 113 G HA3 -0.190 3.771 3.960 0.001 0.000 0.200 113 G C -0.364 174.538 174.900 0.003 0.000 1.053 113 G CA -0.139 44.963 45.100 0.002 0.000 0.707 113 G HN 0.510 nan 8.290 nan 0.000 0.497 114 I N 4.074 124.647 120.570 0.005 0.000 2.495 114 I HA 0.462 4.632 4.170 0.001 0.000 0.277 114 I C -2.050 174.075 176.117 0.014 0.000 1.045 114 I CA -2.151 59.154 61.300 0.008 0.000 1.135 114 I CB 1.863 39.867 38.000 0.007 0.000 1.241 114 I HN 0.070 nan 8.210 nan 0.000 0.469 115 P HA 0.495 nan 4.420 nan 0.000 0.288 115 P C -1.023 176.294 177.300 0.029 0.000 1.267 115 P CA -0.502 62.611 63.100 0.021 0.000 0.815 115 P CB 2.346 34.058 31.700 0.020 0.000 0.989 116 V N 1.951 121.884 119.914 0.033 0.000 2.488 116 V HA 0.400 4.521 4.120 0.001 0.000 0.293 116 V C 0.661 176.778 176.094 0.038 0.000 1.027 116 V CA -0.675 61.648 62.300 0.040 0.000 0.862 116 V CB 1.761 33.612 31.823 0.046 0.000 1.008 116 V HN 0.838 nan 8.190 nan 0.000 0.428 117 G N 3.065 111.887 108.800 0.038 0.000 2.367 117 G HA2 0.425 4.386 3.960 0.001 0.000 0.280 117 G HA3 0.425 4.386 3.960 0.001 0.000 0.280 117 G C 0.131 175.051 174.900 0.034 0.000 1.175 117 G CA 0.081 45.202 45.100 0.034 0.000 1.001 117 G HN 0.589 nan 8.290 nan 0.000 0.437 118 T N 3.752 118.325 114.554 0.032 0.000 2.875 118 T HA 0.520 4.871 4.350 0.001 0.000 0.284 118 T C 0.251 174.964 174.700 0.022 0.000 0.995 118 T CA -0.563 61.556 62.100 0.032 0.000 1.060 118 T CB 1.601 70.493 68.868 0.041 0.000 0.967 118 T HN 0.108 nan 8.240 nan 0.000 0.476 119 L N 1.260 122.491 121.223 0.014 0.000 2.299 119 L HA 0.743 5.084 4.340 0.001 0.000 0.268 119 L C 1.004 177.871 176.870 -0.004 0.000 1.012 119 L CA -1.122 53.718 54.840 0.001 0.000 0.816 119 L CB 0.714 42.767 42.059 -0.011 0.000 1.355 119 L HN 0.787 nan 8.230 nan 0.000 0.457 120 A N 0.406 123.216 122.820 -0.016 0.000 2.521 120 A HA 0.222 4.543 4.320 0.001 0.000 0.237 120 A C 0.157 177.721 177.584 -0.033 0.000 1.087 120 A CA 0.019 52.041 52.037 -0.024 0.000 0.777 120 A CB -0.272 18.706 19.000 -0.037 0.000 1.035 120 A HN 0.524 nan 8.150 nan 0.000 0.510 121 I N 1.245 121.792 120.570 -0.038 0.000 2.441 121 I HA 0.489 4.659 4.170 0.001 0.000 0.287 121 I C 1.088 177.165 176.117 -0.067 0.000 1.049 121 I CA 1.268 62.541 61.300 -0.046 0.000 1.381 121 I CB 0.161 38.132 38.000 -0.048 0.000 1.409 121 I HN 1.158 nan 8.210 nan 0.000 0.523 122 G N 5.474 114.232 108.800 -0.070 0.000 2.627 122 G HA2 -0.251 3.710 3.960 0.001 0.000 0.214 122 G HA3 -0.251 3.710 3.960 0.001 0.000 0.214 122 G C 0.406 175.219 174.900 -0.144 0.000 1.331 122 G CA 0.020 45.059 45.100 -0.102 0.000 0.891 122 G HN 0.839 nan 8.290 nan 0.000 0.539 123 K N -0.711 119.541 120.400 -0.246 0.000 2.211 123 K HA 0.268 4.589 4.320 0.001 0.000 0.204 123 K C 2.531 178.914 176.600 -0.362 0.000 1.047 123 K CA 2.637 58.663 56.287 -0.435 0.000 0.935 123 K CB -0.253 31.651 32.500 -0.993 0.000 0.728 123 K HN 1.369 nan 8.250 nan 0.000 0.452 124 A N 1.338 124.005 122.820 -0.255 0.000 1.968 124 A HA 0.084 4.405 4.320 0.001 0.000 0.217 124 A C 2.470 179.987 177.584 -0.112 0.000 1.169 124 A CA 1.261 53.197 52.037 -0.169 0.000 0.638 124 A CB -1.018 17.906 19.000 -0.126 0.000 0.812 124 A HN 0.513 nan 8.150 nan 0.000 0.446 125 G N -0.650 108.091 108.800 -0.100 0.000 2.408 125 G HA2 0.128 4.089 3.960 0.001 0.000 0.215 125 G HA3 0.128 4.089 3.960 0.001 0.000 0.215 125 G C 1.675 176.533 174.900 -0.070 0.000 1.156 125 G CA 1.117 46.176 45.100 -0.067 0.000 0.793 125 G HN 0.689 nan 8.290 nan 0.000 0.535 126 A N 1.297 124.070 122.820 -0.079 0.000 1.902 126 A HA 0.288 4.609 4.320 0.001 0.000 0.217 126 A C 2.797 180.314 177.584 -0.111 0.000 1.181 126 A CA 2.178 54.172 52.037 -0.072 0.000 0.623 126 A CB -0.771 18.210 19.000 -0.032 0.000 0.818 126 A HN 0.684 nan 8.150 nan 0.000 0.443 127 A N 0.222 122.983 122.820 -0.098 0.000 1.877 127 A HA -0.219 4.102 4.320 0.001 0.000 0.216 127 A C 1.931 179.415 177.584 -0.166 0.000 1.186 127 A CA 1.702 53.661 52.037 -0.130 0.000 0.620 127 A CB -0.894 18.067 19.000 -0.065 0.000 0.822 127 A HN 0.711 nan 8.150 nan 0.000 0.443 128 N N -0.069 118.567 118.700 -0.106 0.000 2.166 128 N HA -0.095 4.645 4.740 0.001 0.000 0.186 128 N C 1.940 177.398 175.510 -0.086 0.000 1.019 128 N CA 0.860 53.861 53.050 -0.082 0.000 0.856 128 N CB -0.213 38.248 38.487 -0.044 0.000 0.993 128 N HN 0.516 nan 8.380 nan 0.000 0.426 129 A N 1.271 124.038 122.820 -0.088 0.000 1.902 129 A HA -0.037 4.283 4.320 0.001 0.000 0.217 129 A C 2.331 179.862 177.584 -0.088 0.000 1.181 129 A CA 1.655 53.656 52.037 -0.059 0.000 0.623 129 A CB -0.695 18.279 19.000 -0.043 0.000 0.818 129 A HN 0.350 nan 8.150 nan 0.000 0.443 130 A N -0.366 122.307 122.820 -0.245 0.000 1.898 130 A HA -0.007 4.314 4.320 0.001 0.000 0.216 130 A C 2.157 179.588 177.584 -0.255 0.000 1.181 130 A CA 1.451 53.182 52.037 -0.510 0.000 0.620 130 A CB -0.558 17.825 19.000 -1.028 0.000 0.819 130 A HN 0.462 nan 8.150 nan 0.000 0.442 131 L N -1.154 119.932 121.223 -0.227 0.000 2.093 131 L HA -0.130 4.210 4.340 0.001 0.000 0.208 131 L C 2.504 179.347 176.870 -0.044 0.000 1.085 131 L CA 0.848 55.593 54.840 -0.158 0.000 0.755 131 L CB -0.384 41.569 42.059 -0.177 0.000 0.904 131 L HN 0.440 nan 8.230 nan 0.000 0.435 132 L N 0.019 121.229 121.223 -0.021 0.000 2.056 132 L HA -0.098 4.243 4.340 0.001 0.000 0.207 132 L C 2.608 179.512 176.870 0.056 0.000 1.078 132 L CA 1.944 56.794 54.840 0.018 0.000 0.749 132 L CB -0.664 41.405 42.059 0.017 0.000 0.901 132 L HN 0.134 nan 8.230 nan 0.000 0.433 133 A N -0.638 122.239 122.820 0.095 0.000 1.933 133 A HA -0.071 4.250 4.320 0.001 0.000 0.218 133 A C 2.416 180.089 177.584 0.148 0.000 1.175 133 A CA 1.618 53.744 52.037 0.148 0.000 0.628 133 A CB -1.020 18.133 19.000 0.255 0.000 0.814 133 A HN 0.545 nan 8.150 nan 0.000 0.444 134 A N -0.770 122.154 122.820 0.173 0.000 1.930 134 A HA -0.167 4.154 4.320 0.001 0.000 0.217 134 A C 2.076 179.702 177.584 0.069 0.000 1.175 134 A CA 1.508 53.623 52.037 0.131 0.000 0.627 134 A CB -0.482 18.591 19.000 0.122 0.000 0.815 134 A HN 0.629 nan 8.150 nan 0.000 0.443 135 Q N -0.706 119.124 119.800 0.050 0.000 2.224 135 Q HA -0.006 4.335 4.340 0.001 0.000 0.203 135 Q C 1.827 177.865 176.000 0.063 0.000 0.970 135 Q CA 1.067 56.894 55.803 0.040 0.000 0.865 135 Q CB -0.198 28.555 28.738 0.026 0.000 0.922 135 Q HN 0.749 nan 8.270 nan 0.000 0.445 136 I N 0.048 120.661 120.570 0.072 0.000 2.333 136 I HA -0.234 3.937 4.170 0.001 0.000 0.246 136 I C 1.910 178.088 176.117 0.102 0.000 1.106 136 I CA 0.848 62.197 61.300 0.082 0.000 1.411 136 I CB -0.038 38.011 38.000 0.081 0.000 1.082 136 I HN 0.189 nan 8.210 nan 0.000 0.420 137 L N 0.569 121.848 121.223 0.094 0.000 2.093 137 L HA -0.109 4.232 4.340 0.001 0.000 0.208 137 L C 2.710 179.647 176.870 0.111 0.000 1.085 137 L CA 1.062 55.962 54.840 0.098 0.000 0.755 137 L CB -0.728 41.367 42.059 0.060 0.000 0.904 137 L HN 0.190 nan 8.230 nan 0.000 0.435 138 A N -0.522 122.359 122.820 0.101 0.000 2.225 138 A HA -0.151 4.170 4.320 0.001 0.000 0.215 138 A C 2.232 179.895 177.584 0.131 0.000 1.164 138 A CA 1.801 53.917 52.037 0.133 0.000 0.710 138 A CB -0.775 18.303 19.000 0.130 0.000 0.780 138 A HN 0.390 nan 8.150 nan 0.000 0.473 139 T N -0.933 113.655 114.554 0.056 0.000 2.951 139 T HA -0.067 4.284 4.350 0.001 0.000 0.268 139 T C 0.715 175.216 174.700 -0.331 0.000 1.073 139 T CA 1.644 63.674 62.100 -0.117 0.000 1.134 139 T CB -0.272 68.504 68.868 -0.155 0.000 0.884 139 T HN 0.784 nan 8.240 nan 0.000 0.479 140 H N 0.082 119.175 119.070 0.037 0.000 2.549 140 H HA 0.362 4.919 4.556 0.001 0.000 0.253 140 H C -0.739 174.603 175.328 0.023 0.000 1.170 140 H CA -0.449 55.611 56.048 0.020 0.000 0.943 140 H CB 0.625 30.396 29.762 0.015 0.000 1.849 140 H HN 0.021 nan 8.280 nan 0.000 0.603 141 D N 0.901 121.363 120.400 0.103 0.000 2.411 141 D HA 0.043 4.684 4.640 0.001 0.000 0.239 141 D C 0.525 176.878 176.300 0.088 0.000 1.307 141 D CA -0.294 53.759 54.000 0.089 0.000 0.930 141 D CB 0.658 41.511 40.800 0.089 0.000 1.395 141 D HN -0.042 nan 8.370 nan 0.000 0.536 142 K N 1.263 121.695 120.400 0.053 0.000 2.211 142 K HA -0.124 4.197 4.320 0.001 0.000 0.204 142 K C 1.366 178.022 176.600 0.093 0.000 1.047 142 K CA 1.014 57.328 56.287 0.045 0.000 0.935 142 K CB 0.304 32.806 32.500 0.004 0.000 0.728 142 K HN 0.577 nan 8.250 nan 0.000 0.452 143 E N 0.459 120.706 120.200 0.079 0.000 2.072 143 E HA -0.122 4.229 4.350 0.001 0.000 0.190 143 E C 1.950 178.604 176.600 0.091 0.000 0.982 143 E CA 0.485 56.931 56.400 0.077 0.000 0.803 143 E CB -0.144 29.590 29.700 0.057 0.000 0.755 143 E HN 0.042 nan 8.360 nan 0.000 0.453 144 L N 1.224 122.503 121.223 0.092 0.000 2.093 144 L HA -0.163 4.178 4.340 0.001 0.000 0.208 144 L C 2.293 179.221 176.870 0.096 0.000 1.085 144 L CA 1.830 56.720 54.840 0.082 0.000 0.755 144 L CB -0.674 41.428 42.059 0.071 0.000 0.904 144 L HN 0.215 nan 8.230 nan 0.000 0.435 145 H N -0.882 118.210 119.070 0.036 0.000 2.387 145 H HA -0.196 4.361 4.556 0.001 0.000 0.299 145 H C 2.052 177.407 175.328 0.045 0.000 1.099 145 H CA 1.970 58.039 56.048 0.035 0.000 1.315 145 H CB 0.331 30.106 29.762 0.021 0.000 1.380 145 H HN 0.456 nan 8.280 nan 0.000 0.513 146 Q N 1.013 120.923 119.800 0.184 0.000 2.083 146 Q HA -0.045 4.296 4.340 0.001 0.000 0.198 146 Q C 2.493 178.542 176.000 0.082 0.000 0.969 146 Q CA 1.231 57.114 55.803 0.134 0.000 0.838 146 Q CB -0.089 28.719 28.738 0.117 0.000 0.900 146 Q HN 0.387 nan 8.270 nan 0.000 0.436 147 R N -0.442 120.105 120.500 0.077 0.000 2.115 147 R HA -0.044 4.297 4.340 0.001 0.000 0.230 147 R C 2.331 178.692 176.300 0.101 0.000 1.111 147 R CA 1.151 57.303 56.100 0.085 0.000 0.976 147 R CB -0.340 30.005 30.300 0.075 0.000 0.870 147 R HN 0.294 nan 8.270 nan 0.000 0.445 148 L N 0.585 121.836 121.223 0.046 0.000 2.056 148 L HA -0.180 4.161 4.340 0.001 0.000 0.207 148 L C 1.962 178.883 176.870 0.085 0.000 1.078 148 L CA 1.235 56.101 54.840 0.043 0.000 0.749 148 L CB -0.299 41.720 42.059 -0.067 0.000 0.901 148 L HN 0.188 nan 8.230 nan 0.000 0.433 149 N N -0.270 118.431 118.700 0.002 0.000 2.120 149 N HA -0.209 4.532 4.740 0.001 0.000 0.188 149 N C 1.473 177.023 175.510 0.067 0.000 1.024 149 N CA 1.432 54.490 53.050 0.013 0.000 0.852 149 N CB 0.051 38.542 38.487 0.007 0.000 1.003 149 N HN 0.232 nan 8.380 nan 0.000 0.424 150 D N -0.959 119.495 120.400 0.091 0.000 2.117 150 D HA -0.160 4.481 4.640 0.001 0.000 0.198 150 D C 1.558 177.920 176.300 0.104 0.000 0.982 150 D CA 0.635 54.686 54.000 0.086 0.000 0.828 150 D CB -0.409 40.446 40.800 0.091 0.000 0.967 150 D HN 0.409 nan 8.370 nan 0.000 0.464 151 W N 2.254 123.549 121.300 -0.008 0.000 2.358 151 W HA -0.125 4.536 4.660 0.001 0.000 0.303 151 W C 2.556 179.067 176.519 -0.013 0.000 1.208 151 W CA 1.400 58.741 57.345 -0.007 0.000 1.274 151 W CB -0.102 29.355 29.460 -0.006 0.000 1.138 151 W HN -0.170 nan 8.180 nan 0.000 0.515 152 R N 0.532 121.134 120.500 0.170 0.000 2.092 152 R HA -0.136 4.205 4.340 0.001 0.000 0.231 152 R C 2.201 178.440 176.300 -0.103 0.000 1.119 152 R CA 1.499 57.612 56.100 0.022 0.000 0.970 152 R CB -0.261 30.112 30.300 0.120 0.000 0.864 152 R HN 0.113 nan 8.270 nan 0.000 0.440 153 K N -0.378 119.986 120.400 -0.061 0.000 2.148 153 K HA -0.046 4.275 4.320 0.001 0.000 0.204 153 K C 1.960 178.487 176.600 -0.122 0.000 1.050 153 K CA 1.074 57.319 56.287 -0.070 0.000 0.942 153 K CB 0.023 32.505 32.500 -0.030 0.000 0.724 153 K HN 0.179 nan 8.250 nan 0.000 0.446 154 A N 1.404 124.115 122.820 -0.181 0.000 1.930 154 A HA -0.166 4.154 4.320 0.001 0.000 0.217 154 A C 2.056 179.470 177.584 -0.283 0.000 1.175 154 A CA 1.130 53.036 52.037 -0.219 0.000 0.627 154 A CB -0.188 18.660 19.000 -0.252 0.000 0.815 154 A HN 0.177 nan 8.150 nan 0.000 0.443 155 Q N -0.365 119.185 119.800 -0.416 0.000 2.079 155 Q HA -0.103 4.238 4.340 0.001 0.000 0.200 155 Q C 2.163 178.032 176.000 -0.218 0.000 0.974 155 Q CA 2.016 57.584 55.803 -0.392 0.000 0.840 155 Q CB -1.293 27.124 28.738 -0.535 0.000 0.898 155 Q HN 0.624 nan 8.270 nan 0.000 0.430 156 T N 2.176 116.627 114.554 -0.172 0.000 2.708 156 T HA -0.120 4.231 4.350 0.001 0.000 0.266 156 T C 1.241 175.888 174.700 -0.088 0.000 1.037 156 T CA 1.540 63.577 62.100 -0.105 0.000 1.146 156 T CB -0.249 68.573 68.868 -0.076 0.000 0.865 156 T HN 0.219 nan 8.240 nan 0.000 0.435 157 D N 0.835 121.180 120.400 -0.092 0.000 2.144 157 D HA -0.087 4.554 4.640 0.001 0.000 0.199 157 D C 2.063 178.321 176.300 -0.071 0.000 0.984 157 D CA 0.794 54.751 54.000 -0.071 0.000 0.834 157 D CB -0.335 40.426 40.800 -0.065 0.000 0.955 157 D HN 0.528 nan 8.370 nan 0.000 0.465 158 E N 0.507 120.652 120.200 -0.093 0.000 2.153 158 E HA -0.126 4.225 4.350 0.001 0.000 0.194 158 E C 1.850 178.410 176.600 -0.067 0.000 0.988 158 E CA 0.631 56.982 56.400 -0.082 0.000 0.811 158 E CB 0.292 29.929 29.700 -0.105 0.000 0.746 158 E HN 0.049 nan 8.360 nan 0.000 0.466 159 V N 0.988 120.860 119.914 -0.071 0.000 2.488 159 V HA -0.172 3.949 4.120 0.001 0.000 0.246 159 V C 2.301 178.369 176.094 -0.044 0.000 1.046 159 V CA 0.949 63.216 62.300 -0.055 0.000 1.053 159 V CB -0.244 31.544 31.823 -0.058 0.000 0.679 159 V HN 0.306 nan 8.190 nan 0.000 0.458 160 L N 0.737 121.934 121.223 -0.044 0.000 2.156 160 L HA -0.110 4.231 4.340 0.001 0.000 0.208 160 L C 2.370 179.222 176.870 -0.030 0.000 1.095 160 L CA 1.574 56.394 54.840 -0.034 0.000 0.770 160 L CB -0.474 41.565 42.059 -0.033 0.000 0.914 160 L HN 0.546 nan 8.230 nan 0.000 0.439 161 E N -0.971 119.210 120.200 -0.033 0.000 2.445 161 E HA -0.002 4.348 4.350 0.001 0.000 0.189 161 E C -0.130 176.455 176.600 -0.026 0.000 1.069 161 E CA 0.035 56.419 56.400 -0.028 0.000 0.871 161 E CB 0.070 29.753 29.700 -0.029 0.000 0.991 161 E HN 0.367 nan 8.360 nan 0.000 0.481 162 N N 1.666 120.350 118.700 -0.027 0.000 2.673 162 N HA 0.090 4.831 4.740 0.001 0.000 0.265 162 N C -2.018 173.478 175.510 -0.023 0.000 1.709 162 N CA -0.629 52.407 53.050 -0.025 0.000 0.792 162 N CB 1.455 39.926 38.487 -0.027 0.000 1.286 162 N HN 0.184 nan 8.380 nan 0.000 0.506 163 P HA -0.029 nan 4.420 nan 0.000 0.222 163 P C -0.009 177.281 177.300 -0.016 0.000 1.153 163 P CA 0.940 64.028 63.100 -0.019 0.000 0.798 163 P CB 0.718 32.408 31.700 -0.017 0.000 0.796 164 D N 0.966 121.357 120.400 -0.015 0.000 2.317 164 D HA 0.130 4.771 4.640 0.001 0.000 0.234 164 D C -1.226 175.065 176.300 -0.014 0.000 1.112 164 D CA -1.809 52.183 54.000 -0.013 0.000 0.840 164 D CB 1.794 42.587 40.800 -0.012 0.000 1.078 164 D HN 0.072 nan 8.370 nan 0.000 0.486 165 P HA 0.057 nan 4.420 nan 0.000 0.240 165 P C 0.172 177.465 177.300 -0.012 0.000 1.190 165 P CA 0.004 63.096 63.100 -0.014 0.000 0.781 165 P CB 0.750 32.442 31.700 -0.014 0.000 0.931 166 R N 0.577 121.071 120.500 -0.011 0.000 2.594 166 R HA 0.380 4.721 4.340 0.001 0.000 0.272 166 R C 1.287 177.581 176.300 -0.009 0.000 1.074 166 R CA -0.123 55.972 56.100 -0.009 0.000 1.105 166 R CB 0.088 30.383 30.300 -0.009 0.000 1.008 166 R HN 0.040 nan 8.270 nan 0.000 0.472 167 G N 0.000 108.795 108.800 -0.008 0.000 5.446 167 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 167 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 167 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925