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 1kw5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKMKPVYDS MDAVRRAAMI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.770 176.300 -0.884 0.000 1.140 1 M CA 0.000 54.783 55.300 -0.862 0.000 0.988 1 M CB 0.000 31.734 32.600 -1.443 0.000 1.302 2 N N 2.030 120.284 118.700 -0.743 0.000 3.106 2 N HA 0.476 5.215 4.740 -0.002 0.000 0.253 2 N C -0.132 175.208 175.510 -0.283 0.000 1.506 2 N CA -0.668 52.165 53.050 -0.362 0.000 0.876 2 N CB 0.249 38.700 38.487 -0.060 0.000 1.452 2 N HN 0.584 nan 8.380 nan 0.000 0.542 3 I N -0.325 120.196 120.570 -0.083 0.000 2.264 3 I HA -0.012 4.157 4.170 -0.002 0.000 0.248 3 I C 1.158 177.122 176.117 -0.255 0.000 1.111 3 I CA 1.450 62.644 61.300 -0.177 0.000 1.382 3 I CB -0.511 37.344 38.000 -0.243 0.000 1.060 3 I HN 0.605 nan 8.210 nan 0.000 0.418 4 F N 0.878 120.757 119.950 -0.119 0.000 2.113 4 F HA -0.151 4.375 4.527 -0.001 0.000 0.297 4 F C 2.502 178.345 175.800 0.073 0.000 1.103 4 F CA 1.802 59.785 58.000 -0.028 0.000 1.248 4 F CB -0.676 38.283 39.000 -0.068 0.000 0.999 4 F HN 0.077 nan 8.300 nan 0.000 0.475 5 E N -0.039 120.234 120.200 0.121 0.000 2.077 5 E HA -0.279 4.070 4.350 -0.002 0.000 0.193 5 E C 2.183 178.727 176.600 -0.094 0.000 0.989 5 E CA 1.458 57.852 56.400 -0.010 0.000 0.800 5 E CB -0.301 29.317 29.700 -0.137 0.000 0.746 5 E HN 0.421 nan 8.360 nan 0.000 0.452 6 M N 0.692 120.148 119.600 -0.239 0.000 2.067 6 M HA -0.199 4.280 4.480 -0.002 0.000 0.260 6 M C 2.127 178.335 176.300 -0.154 0.000 1.069 6 M CA 1.579 56.654 55.300 -0.375 0.000 1.117 6 M CB -0.027 32.300 32.600 -0.455 0.000 1.334 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.207 120.954 121.223 -0.103 0.000 2.141 7 L HA -0.186 4.153 4.340 -0.002 0.000 0.209 7 L C 2.605 179.423 176.870 -0.086 0.000 1.094 7 L CA 1.034 55.815 54.840 -0.098 0.000 0.763 7 L CB -0.548 41.392 42.059 -0.198 0.000 0.908 7 L HN 0.351 nan 8.230 nan 0.000 0.437 8 R N 0.699 121.176 120.500 -0.038 0.000 2.115 8 R HA -0.114 4.225 4.340 -0.002 0.000 0.230 8 R C 1.963 178.229 176.300 -0.056 0.000 1.111 8 R CA 1.437 57.459 56.100 -0.129 0.000 0.976 8 R CB -0.388 29.886 30.300 -0.044 0.000 0.870 8 R HN 0.275 nan 8.270 nan 0.000 0.445 9 I N 0.355 120.931 120.570 0.011 0.000 2.233 9 I HA -0.206 3.963 4.170 -0.002 0.000 0.243 9 I C 1.412 177.580 176.117 0.084 0.000 1.093 9 I CA 1.431 62.772 61.300 0.068 0.000 1.380 9 I CB -0.237 37.865 38.000 0.171 0.000 1.067 9 I HN 0.162 nan 8.210 nan 0.000 0.413 10 D N 0.405 120.879 120.400 0.123 0.000 2.178 10 D HA -0.132 4.507 4.640 -0.002 0.000 0.202 10 D C 2.046 178.393 176.300 0.078 0.000 0.974 10 D CA 1.071 55.147 54.000 0.126 0.000 0.841 10 D CB -0.028 40.881 40.800 0.182 0.000 0.953 10 D HN 0.328 nan 8.370 nan 0.000 0.478 11 E N -0.146 120.076 120.200 0.035 0.000 2.389 11 E HA 0.222 4.571 4.350 -0.002 0.000 0.199 11 E C 1.343 177.948 176.600 0.008 0.000 0.978 11 E CA 0.469 56.904 56.400 0.059 0.000 0.912 11 E CB 0.789 30.527 29.700 0.064 0.000 0.907 11 E HN 0.186 nan 8.360 nan 0.000 0.494 12 G N 1.568 110.342 108.800 -0.043 0.000 2.741 12 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.222 12 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.222 12 G C -0.972 173.871 174.900 -0.095 0.000 1.364 12 G CA -0.128 44.927 45.100 -0.075 0.000 0.866 12 G HN 0.166 nan 8.290 nan 0.000 0.555 13 L N 0.096 121.260 121.223 -0.098 0.000 2.441 13 L HA 0.844 5.183 4.340 -0.002 0.000 0.270 13 L C -0.062 176.762 176.870 -0.076 0.000 0.973 13 L CA -0.631 54.165 54.840 -0.074 0.000 0.842 13 L CB 1.558 43.578 42.059 -0.065 0.000 1.239 13 L HN 0.763 nan 8.230 nan 0.000 0.406 14 R N 5.121 125.602 120.500 -0.031 0.000 2.575 14 R HA 0.510 4.849 4.340 -0.002 0.000 0.293 14 R C 0.057 176.423 176.300 0.111 0.000 0.983 14 R CA -0.658 55.428 56.100 -0.022 0.000 0.887 14 R CB 1.928 32.085 30.300 -0.239 0.000 1.184 14 R HN 0.691 nan 8.270 nan 0.000 0.445 15 L N 1.360 122.630 121.223 0.077 0.000 2.607 15 L HA 0.243 4.582 4.340 -0.002 0.000 0.228 15 L C 0.337 177.266 176.870 0.099 0.000 1.123 15 L CA 0.443 55.332 54.840 0.083 0.000 0.890 15 L CB 0.018 42.105 42.059 0.046 0.000 1.103 15 L HN 0.248 nan 8.230 nan 0.000 0.468 16 K N 0.756 121.238 120.400 0.138 0.000 2.318 16 K HA 0.479 4.798 4.320 -0.002 0.000 0.249 16 K C -0.359 176.376 176.600 0.226 0.000 0.942 16 K CA -0.893 55.477 56.287 0.138 0.000 0.808 16 K CB 2.564 35.131 32.500 0.112 0.000 1.189 16 K HN -0.125 nan 8.250 nan 0.000 0.428 17 I N 4.190 124.850 120.570 0.150 0.000 2.826 17 I HA -0.134 4.035 4.170 -0.002 0.000 0.295 17 I C 0.161 176.428 176.117 0.250 0.000 1.213 17 I CA 0.608 61.990 61.300 0.135 0.000 1.436 17 I CB -0.206 37.816 38.000 0.037 0.000 1.348 17 I HN 0.508 nan 8.210 nan 0.000 0.570 18 Y N 4.490 124.897 120.300 0.178 0.000 2.669 18 Y HA 0.647 5.196 4.550 -0.002 0.000 0.335 18 Y C -1.033 174.966 175.900 0.166 0.000 1.116 18 Y CA -1.538 56.654 58.100 0.155 0.000 1.081 18 Y CB 0.937 39.451 38.460 0.089 0.000 1.297 18 Y HN 0.241 nan 8.280 nan 0.000 0.484 19 K N 1.925 122.438 120.400 0.189 0.000 2.159 19 K HA 0.209 4.528 4.320 -0.002 0.000 0.266 19 K C -0.905 175.756 176.600 0.103 0.000 0.975 19 K CA -0.799 55.470 56.287 -0.030 0.000 0.865 19 K CB 1.350 33.790 32.500 -0.101 0.000 1.087 19 K HN 0.880 nan 8.250 nan 0.000 0.446 20 D N 0.382 120.775 120.400 -0.011 0.000 2.398 20 D HA -0.070 4.570 4.640 -0.002 0.000 0.264 20 D C 1.177 177.489 176.300 0.021 0.000 1.263 20 D CA -0.088 53.976 54.000 0.107 0.000 1.037 20 D CB -0.061 40.794 40.800 0.093 0.000 1.101 20 D HN 0.573 nan 8.370 nan 0.000 0.551 21 T N -2.784 111.792 114.554 0.037 0.000 2.849 21 T HA -0.161 4.188 4.350 -0.002 0.000 0.270 21 T C 1.090 175.737 174.700 -0.089 0.000 1.066 21 T CA 1.059 63.155 62.100 -0.007 0.000 1.130 21 T CB -0.293 68.590 68.868 0.024 0.000 0.864 21 T HN 0.430 nan 8.240 nan 0.000 0.481 22 E N 1.017 121.107 120.200 -0.184 0.000 2.479 22 E HA 0.246 4.595 4.350 -0.002 0.000 0.193 22 E C 1.597 177.802 176.600 -0.660 0.000 1.049 22 E CA 0.549 56.715 56.400 -0.390 0.000 0.870 22 E CB 0.030 29.466 29.700 -0.438 0.000 0.944 22 E HN 0.762 nan 8.360 nan 0.000 0.492 23 G N 1.185 109.692 108.800 -0.489 0.000 2.132 23 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.234 23 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.234 23 G C -0.190 174.399 174.900 -0.518 0.000 0.989 23 G CA -0.041 44.795 45.100 -0.440 0.000 0.676 23 G HN 0.280 nan 8.290 nan 0.000 0.522 24 Y N -0.835 119.339 120.300 -0.209 0.000 2.387 24 Y HA 0.588 5.137 4.550 -0.002 0.000 0.330 24 Y C 0.910 176.623 175.900 -0.312 0.000 1.133 24 Y CA -1.497 56.439 58.100 -0.274 0.000 1.152 24 Y CB 0.920 39.294 38.460 -0.144 0.000 1.215 24 Y HN 0.148 nan 8.280 nan 0.000 0.466 25 Y N 1.854 122.214 120.300 0.100 0.000 2.650 25 Y HA 0.115 4.664 4.550 -0.002 0.000 0.331 25 Y C 0.465 176.284 175.900 -0.135 0.000 1.165 25 Y CA 0.446 58.518 58.100 -0.046 0.000 1.473 25 Y CB 0.341 38.790 38.460 -0.017 0.000 1.224 25 Y HN 0.552 nan 8.280 nan 0.000 0.533 26 T N 4.812 119.257 114.554 -0.181 0.000 2.865 26 T HA 0.687 5.036 4.350 -0.002 0.000 0.294 26 T C -1.188 173.243 174.700 -0.448 0.000 1.119 26 T CA -0.735 61.144 62.100 -0.368 0.000 1.007 26 T CB 2.136 70.633 68.868 -0.619 0.000 1.225 26 T HN 0.540 nan 8.240 nan 0.000 0.515 27 I N -0.685 119.805 120.570 -0.134 0.000 3.181 27 I HA 0.580 4.749 4.170 -0.002 0.000 0.311 27 I C 0.535 176.828 176.117 0.293 0.000 1.287 27 I CA 0.250 61.622 61.300 0.119 0.000 0.958 27 I CB 1.605 39.677 38.000 0.120 0.000 1.294 27 I HN 0.916 nan 8.210 nan 0.000 0.467 28 G N 3.736 112.717 108.800 0.302 0.000 2.550 28 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.277 28 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.277 28 G C -0.076 174.941 174.900 0.196 0.000 1.190 28 G CA 0.306 45.527 45.100 0.202 0.000 0.971 28 G HN 0.760 nan 8.290 nan 0.000 0.559 29 I N 2.694 123.334 120.570 0.117 0.000 2.261 29 I HA 0.450 4.619 4.170 -0.002 0.000 0.285 29 I C 1.490 177.751 176.117 0.238 0.000 1.113 29 I CA 0.774 62.061 61.300 -0.022 0.000 1.377 29 I CB -0.125 37.517 38.000 -0.597 0.000 1.530 29 I HN 1.769 nan 8.210 nan 0.000 0.607 30 G N 2.479 111.478 108.800 0.332 0.000 2.221 30 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.265 30 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.265 30 G C 0.135 175.187 174.900 0.255 0.000 1.041 30 G CA -0.009 45.316 45.100 0.374 0.000 0.807 30 G HN 0.750 nan 8.290 nan 0.000 0.502 31 H N -0.375 118.786 119.070 0.151 0.000 2.846 31 H HA 0.520 5.075 4.556 -0.002 0.000 0.278 31 H C 0.705 176.025 175.328 -0.012 0.000 1.117 31 H CA -0.768 55.310 56.048 0.049 0.000 1.406 31 H CB 0.418 30.232 29.762 0.087 0.000 1.445 31 H HN 0.397 nan 8.280 nan 0.000 0.469 32 L N 5.677 126.639 121.223 -0.434 0.000 2.462 32 L HA 0.058 4.397 4.340 -0.002 0.000 0.272 32 L C -0.113 176.570 176.870 -0.311 0.000 1.166 32 L CA 0.436 55.100 54.840 -0.293 0.000 0.880 32 L CB 0.291 42.211 42.059 -0.232 0.000 1.142 32 L HN 0.858 nan 8.230 nan 0.000 0.473 33 L N 3.165 124.332 121.223 -0.094 0.000 2.200 33 L HA 0.245 4.584 4.340 -0.002 0.000 0.200 33 L C 0.821 177.675 176.870 -0.026 0.000 1.072 33 L CA 0.772 55.611 54.840 -0.003 0.000 0.787 33 L CB -0.027 42.078 42.059 0.076 0.000 0.957 33 L HN 0.798 nan 8.230 nan 0.000 0.459 34 T N -1.911 112.633 114.554 -0.017 0.000 2.893 34 T HA 0.202 4.551 4.350 -0.002 0.000 0.337 34 T C -0.425 174.207 174.700 -0.113 0.000 1.587 34 T CA -0.654 61.419 62.100 -0.045 0.000 1.066 34 T CB 1.474 70.361 68.868 0.032 0.000 1.414 34 T HN -0.007 nan 8.240 nan 0.000 0.488 35 K N 1.123 121.374 120.400 -0.248 0.000 2.393 35 K HA 0.186 4.505 4.320 -0.002 0.000 0.193 35 K C 0.929 177.467 176.600 -0.103 0.000 1.026 35 K CA -0.063 55.926 56.287 -0.497 0.000 1.064 35 K CB 0.388 32.463 32.500 -0.709 0.000 0.833 35 K HN 0.504 nan 8.250 nan 0.000 0.521 36 S N 2.192 117.895 115.700 0.004 0.000 2.564 36 S HA 0.119 4.588 4.470 -0.002 0.000 0.278 36 S C -1.705 173.007 174.600 0.186 0.000 1.333 36 S CA -1.288 56.961 58.200 0.082 0.000 1.048 36 S CB 0.773 64.009 63.200 0.059 0.000 0.900 36 S HN -0.046 nan 8.310 nan 0.000 0.505 37 P HA 0.094 nan 4.420 nan 0.000 0.245 37 P C 0.077 177.550 177.300 0.288 0.000 1.212 37 P CA 0.169 63.383 63.100 0.191 0.000 0.774 37 P CB -0.079 31.687 31.700 0.111 0.000 0.999 38 S N 0.364 116.203 115.700 0.233 0.000 2.475 38 S HA 0.230 4.699 4.470 -0.002 0.000 0.281 38 S C 0.964 175.571 174.600 0.011 0.000 1.198 38 S CA -0.722 57.556 58.200 0.129 0.000 1.063 38 S CB 0.347 63.580 63.200 0.055 0.000 0.972 38 S HN -0.125 nan 8.310 nan 0.000 0.486 39 L N 6.023 127.176 121.223 -0.117 0.000 2.156 39 L HA 0.063 4.402 4.340 -0.002 0.000 0.208 39 L C 1.837 178.542 176.870 -0.275 0.000 1.095 39 L CA 1.743 56.320 54.840 -0.438 0.000 0.770 39 L CB -0.639 41.227 42.059 -0.321 0.000 0.914 39 L HN 0.696 nan 8.230 nan 0.000 0.439 40 N N 0.205 118.825 118.700 -0.133 0.000 2.188 40 N HA -0.110 4.629 4.740 -0.002 0.000 0.184 40 N C 1.843 177.308 175.510 -0.075 0.000 1.018 40 N CA 1.368 54.365 53.050 -0.088 0.000 0.858 40 N CB -0.316 38.143 38.487 -0.047 0.000 0.989 40 N HN 0.495 nan 8.380 nan 0.000 0.426 41 A N 1.463 124.249 122.820 -0.056 0.000 1.902 41 A HA -0.005 4.314 4.320 -0.002 0.000 0.217 41 A C 2.440 179.996 177.584 -0.047 0.000 1.181 41 A CA 1.898 53.917 52.037 -0.031 0.000 0.623 41 A CB -0.757 18.246 19.000 0.004 0.000 0.818 41 A HN 0.324 nan 8.150 nan 0.000 0.443 42 A N -0.261 122.496 122.820 -0.105 0.000 1.902 42 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 42 A C 2.117 179.639 177.584 -0.103 0.000 1.181 42 A CA 1.819 53.784 52.037 -0.120 0.000 0.623 42 A CB -0.430 18.347 19.000 -0.372 0.000 0.818 42 A HN 0.539 nan 8.150 nan 0.000 0.443 43 K N -0.429 119.892 120.400 -0.130 0.000 2.148 43 K HA -0.089 4.230 4.320 -0.002 0.000 0.204 43 K C 2.424 178.997 176.600 -0.044 0.000 1.050 43 K CA 1.194 57.432 56.287 -0.082 0.000 0.942 43 K CB -0.170 32.281 32.500 -0.082 0.000 0.724 43 K HN 0.471 nan 8.250 nan 0.000 0.446 44 S N 1.142 116.818 115.700 -0.041 0.000 2.348 44 S HA -0.159 4.310 4.470 -0.002 0.000 0.221 44 S C 1.828 176.422 174.600 -0.010 0.000 1.033 44 S CA 1.203 59.389 58.200 -0.023 0.000 1.010 44 S CB -0.075 63.112 63.200 -0.020 0.000 0.891 44 S HN 0.186 nan 8.310 nan 0.000 0.442 45 E N 0.891 121.088 120.200 -0.005 0.000 2.118 45 E HA -0.138 4.211 4.350 -0.002 0.000 0.195 45 E C 2.074 178.689 176.600 0.025 0.000 0.992 45 E CA 0.951 57.359 56.400 0.015 0.000 0.804 45 E CB -0.681 29.032 29.700 0.023 0.000 0.741 45 E HN 0.484 nan 8.360 nan 0.000 0.458 46 L N 1.863 123.095 121.223 0.015 0.000 2.017 46 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 46 L C 1.534 178.404 176.870 0.000 0.000 1.073 46 L CA 1.967 56.816 54.840 0.015 0.000 0.745 46 L CB -0.522 41.540 42.059 0.005 0.000 0.894 46 L HN -0.075 nan 8.230 nan 0.000 0.432 47 D N -0.400 119.997 120.400 -0.005 0.000 2.144 47 D HA -0.224 4.415 4.640 -0.002 0.000 0.199 47 D C 2.102 178.400 176.300 -0.005 0.000 0.984 47 D CA 1.424 55.420 54.000 -0.006 0.000 0.834 47 D CB -0.106 40.689 40.800 -0.008 0.000 0.955 47 D HN 0.459 nan 8.370 nan 0.000 0.465 48 K N 0.831 121.231 120.400 -0.001 0.000 2.148 48 K HA -0.042 4.277 4.320 -0.002 0.000 0.204 48 K C 1.924 178.525 176.600 0.001 0.000 1.050 48 K CA 1.178 57.465 56.287 0.002 0.000 0.942 48 K CB 0.036 32.539 32.500 0.005 0.000 0.724 48 K HN 0.011 nan 8.250 nan 0.000 0.446 49 A N 1.022 123.843 122.820 0.001 0.000 1.929 49 A HA -0.042 4.277 4.320 -0.002 0.000 0.216 49 A C 1.944 179.508 177.584 -0.033 0.000 1.176 49 A CA 0.960 52.988 52.037 -0.015 0.000 0.628 49 A CB -0.246 18.735 19.000 -0.032 0.000 0.816 49 A HN 0.290 nan 8.150 nan 0.000 0.444 50 I N -1.305 119.249 120.570 -0.027 0.000 2.584 50 I HA 0.092 4.261 4.170 -0.002 0.000 0.255 50 I C 1.792 177.902 176.117 -0.012 0.000 1.145 50 I CA 1.431 62.718 61.300 -0.023 0.000 1.462 50 I CB -1.542 36.447 38.000 -0.018 0.000 1.102 50 I HN 0.525 nan 8.210 nan 0.000 0.433 51 G N 2.777 111.571 108.800 -0.009 0.000 2.165 51 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.226 51 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.226 51 G C 0.328 175.225 174.900 -0.005 0.000 1.035 51 G CA 0.424 45.521 45.100 -0.005 0.000 0.744 51 G HN 0.631 nan 8.290 nan 0.000 0.501 52 R N -2.325 118.172 120.500 -0.005 0.000 2.752 52 R HA 0.434 4.773 4.340 -0.002 0.000 0.277 52 R C -1.361 174.936 176.300 -0.005 0.000 1.024 52 R CA -0.975 55.122 56.100 -0.004 0.000 0.866 52 R CB 0.022 30.320 30.300 -0.003 0.000 1.278 52 R HN 0.008 nan 8.270 nan 0.000 0.473 53 N N 0.781 119.479 118.700 -0.004 0.000 2.448 53 N HA 0.072 4.811 4.740 -0.002 0.000 0.250 53 N C 0.591 176.099 175.510 -0.005 0.000 1.136 53 N CA 0.309 53.355 53.050 -0.005 0.000 0.953 53 N CB 1.355 39.839 38.487 -0.005 0.000 1.251 53 N HN 0.655 nan 8.380 nan 0.000 0.502 54 T N -0.380 114.171 114.554 -0.005 0.000 3.035 54 T HA 0.000 4.349 4.350 -0.002 0.000 0.259 54 T C 1.019 175.717 174.700 -0.003 0.000 1.078 54 T CA 0.219 62.318 62.100 -0.002 0.000 1.132 54 T CB -0.101 68.767 68.868 -0.001 0.000 0.900 54 T HN 0.469 nan 8.240 nan 0.000 0.480 55 N N 0.756 119.451 118.700 -0.008 0.000 2.741 55 N HA -0.179 4.560 4.740 -0.002 0.000 0.251 55 N C 1.019 176.524 175.510 -0.009 0.000 1.112 55 N CA 1.545 54.590 53.050 -0.009 0.000 0.750 55 N CB -1.524 36.960 38.487 -0.005 0.000 1.119 55 N HN 1.145 nan 8.380 nan 0.000 0.561 56 G N -3.254 105.541 108.800 -0.009 0.000 2.217 56 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.246 56 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.246 56 G C -0.026 174.887 174.900 0.021 0.000 0.990 56 G CA 0.363 45.461 45.100 -0.003 0.000 0.627 56 G HN 0.871 nan 8.290 nan 0.000 0.522 57 V N 2.425 122.351 119.914 0.020 0.000 2.483 57 V HA 0.803 4.922 4.120 -0.002 0.000 0.295 57 V C 0.605 176.713 176.094 0.024 0.000 1.035 57 V CA -0.288 62.029 62.300 0.029 0.000 0.896 57 V CB 1.638 33.475 31.823 0.023 0.000 0.986 57 V HN 0.792 nan 8.190 nan 0.000 0.447 58 I N 0.776 121.365 120.570 0.032 0.000 3.042 58 I HA 0.868 5.037 4.170 -0.002 0.000 0.310 58 I C 0.144 176.276 176.117 0.026 0.000 1.117 58 I CA -0.594 60.722 61.300 0.026 0.000 1.003 58 I CB 2.586 40.603 38.000 0.028 0.000 1.228 58 I HN 0.653 nan 8.210 nan 0.000 0.443 59 T N -0.892 113.675 114.554 0.021 0.000 2.881 59 T HA 0.324 4.673 4.350 -0.002 0.000 0.278 59 T C 0.785 175.499 174.700 0.024 0.000 0.982 59 T CA -0.575 61.537 62.100 0.019 0.000 0.989 59 T CB 1.730 70.606 68.868 0.013 0.000 1.058 59 T HN 0.841 nan 8.240 nan 0.000 0.529 60 K N 0.036 120.449 120.400 0.021 0.000 2.063 60 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 60 K C 1.521 178.139 176.600 0.030 0.000 1.048 60 K CA 1.991 58.291 56.287 0.023 0.000 0.928 60 K CB -0.450 32.059 32.500 0.015 0.000 0.713 60 K HN 0.630 nan 8.250 nan 0.000 0.442 61 D N 0.497 120.911 120.400 0.024 0.000 2.144 61 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 61 D C 1.661 177.980 176.300 0.032 0.000 0.984 61 D CA 1.103 55.118 54.000 0.025 0.000 0.834 61 D CB 0.113 40.922 40.800 0.014 0.000 0.955 61 D HN 0.331 nan 8.370 nan 0.000 0.465 62 E N 0.179 120.395 120.200 0.027 0.000 2.072 62 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 62 E C 2.112 178.734 176.600 0.036 0.000 0.985 62 E CA 0.853 57.266 56.400 0.022 0.000 0.801 62 E CB -0.060 29.647 29.700 0.011 0.000 0.750 62 E HN 0.214 nan 8.360 nan 0.000 0.452 63 A N 1.575 124.426 122.820 0.052 0.000 1.883 63 A HA -0.283 4.036 4.320 -0.002 0.000 0.217 63 A C 1.971 179.644 177.584 0.148 0.000 1.186 63 A CA 1.745 53.831 52.037 0.081 0.000 0.624 63 A CB -0.510 18.530 19.000 0.066 0.000 0.822 63 A HN 0.167 nan 8.150 nan 0.000 0.444 64 E N -0.796 119.492 120.200 0.147 0.000 2.110 64 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 64 E C 2.109 178.831 176.600 0.203 0.000 0.988 64 E CA 1.455 57.985 56.400 0.217 0.000 0.804 64 E CB -0.084 29.698 29.700 0.137 0.000 0.745 64 E HN 0.662 nan 8.360 nan 0.000 0.458 65 K N 0.786 121.256 120.400 0.118 0.000 2.025 65 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 65 K C 2.052 178.716 176.600 0.107 0.000 1.049 65 K CA 0.897 57.236 56.287 0.085 0.000 0.933 65 K CB -0.025 32.499 32.500 0.040 0.000 0.714 65 K HN 0.051 nan 8.250 nan 0.000 0.438 66 L N 0.188 121.465 121.223 0.091 0.000 2.042 66 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 66 L C 2.371 179.401 176.870 0.266 0.000 1.076 66 L CA 1.417 56.292 54.840 0.060 0.000 0.749 66 L CB -0.515 41.480 42.059 -0.107 0.000 0.893 66 L HN 0.269 nan 8.230 nan 0.000 0.432 67 F N 0.968 121.018 119.950 0.166 0.000 2.069 67 F HA -0.291 4.235 4.527 -0.001 0.000 0.298 67 F C 2.578 178.571 175.800 0.322 0.000 1.113 67 F CA 1.432 59.601 58.000 0.282 0.000 1.214 67 F CB -0.104 39.050 39.000 0.257 0.000 0.978 67 F HN 0.135 nan 8.300 nan 0.000 0.474 68 N N 0.630 119.457 118.700 0.211 0.000 2.061 68 N HA -0.245 4.494 4.740 -0.002 0.000 0.193 68 N C 1.749 177.332 175.510 0.122 0.000 1.030 68 N CA 1.937 55.074 53.050 0.145 0.000 0.856 68 N CB -0.558 37.985 38.487 0.094 0.000 1.023 68 N HN 0.544 nan 8.380 nan 0.000 0.424 69 Q N 0.221 120.096 119.800 0.125 0.000 2.084 69 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 69 Q C 1.232 177.303 176.000 0.117 0.000 0.978 69 Q CA 1.121 56.984 55.803 0.101 0.000 0.844 69 Q CB -0.007 28.784 28.738 0.088 0.000 0.898 69 Q HN 0.331 nan 8.270 nan 0.000 0.426 70 D N -0.171 120.346 120.400 0.194 0.000 2.117 70 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 70 D C 1.952 178.377 176.300 0.209 0.000 0.987 70 D CA 0.853 54.978 54.000 0.208 0.000 0.829 70 D CB -0.106 40.892 40.800 0.329 0.000 0.961 70 D HN 0.043 nan 8.370 nan 0.000 0.460 71 V N 0.986 120.993 119.914 0.156 0.000 2.295 71 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 71 V C 2.106 178.181 176.094 -0.032 0.000 1.049 71 V CA 1.744 64.018 62.300 -0.043 0.000 1.024 71 V CB -0.422 31.056 31.823 -0.575 0.000 0.648 71 V HN 0.070 nan 8.190 nan 0.000 0.447 72 D N 0.171 120.575 120.400 0.007 0.000 2.123 72 D HA -0.161 4.478 4.640 -0.002 0.000 0.196 72 D C 2.146 178.449 176.300 0.005 0.000 0.992 72 D CA 1.625 55.634 54.000 0.015 0.000 0.833 72 D CB -0.186 40.638 40.800 0.041 0.000 0.954 72 D HN 0.378 nan 8.370 nan 0.000 0.455 73 A N 0.381 123.213 122.820 0.019 0.000 1.933 73 A HA -0.009 4.310 4.320 -0.002 0.000 0.218 73 A C 2.338 179.913 177.584 -0.016 0.000 1.175 73 A CA 2.263 54.301 52.037 0.002 0.000 0.628 73 A CB -0.962 18.042 19.000 0.007 0.000 0.814 73 A HN 0.294 nan 8.150 nan 0.000 0.444 74 A N -0.479 122.345 122.820 0.006 0.000 1.902 74 A HA -0.019 4.300 4.320 -0.002 0.000 0.217 74 A C 2.228 179.777 177.584 -0.059 0.000 1.181 74 A CA 1.837 53.875 52.037 0.001 0.000 0.623 74 A CB -0.982 18.080 19.000 0.103 0.000 0.818 74 A HN 0.415 nan 8.150 nan 0.000 0.443 75 V N -0.133 119.738 119.914 -0.071 0.000 2.287 75 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 75 V C 2.640 178.636 176.094 -0.163 0.000 1.053 75 V CA 2.420 64.634 62.300 -0.142 0.000 1.027 75 V CB -0.840 30.931 31.823 -0.087 0.000 0.646 75 V HN 0.530 nan 8.190 nan 0.000 0.447 76 R N 0.346 120.791 120.500 -0.093 0.000 2.115 76 R HA -0.026 4.313 4.340 -0.002 0.000 0.230 76 R C 2.423 178.674 176.300 -0.083 0.000 1.111 76 R CA 1.232 57.285 56.100 -0.078 0.000 0.976 76 R CB -0.805 29.469 30.300 -0.042 0.000 0.870 76 R HN 0.581 nan 8.270 nan 0.000 0.445 77 G N 0.724 109.476 108.800 -0.080 0.000 2.408 77 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 77 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 77 G C 1.406 176.248 174.900 -0.096 0.000 1.150 77 G CA 0.503 45.559 45.100 -0.073 0.000 0.776 77 G HN 0.161 nan 8.290 nan 0.000 0.542 78 I N 0.464 120.943 120.570 -0.151 0.000 2.127 78 I HA -0.160 4.009 4.170 -0.002 0.000 0.241 78 I C 2.626 178.631 176.117 -0.187 0.000 1.075 78 I CA 0.919 62.096 61.300 -0.205 0.000 1.334 78 I CB -0.189 37.563 38.000 -0.414 0.000 1.040 78 I HN 0.116 nan 8.210 nan 0.000 0.405 79 L N -0.054 121.044 121.223 -0.208 0.000 2.201 79 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 79 L C 2.400 179.228 176.870 -0.069 0.000 1.105 79 L CA 1.026 55.786 54.840 -0.134 0.000 0.775 79 L CB -0.538 41.453 42.059 -0.114 0.000 0.913 79 L HN 0.179 nan 8.230 nan 0.000 0.440 80 R N -0.344 120.117 120.500 -0.066 0.000 2.297 80 R HA 0.049 4.388 4.340 -0.002 0.000 0.197 80 R C 0.618 176.898 176.300 -0.032 0.000 0.943 80 R CA -0.047 56.029 56.100 -0.040 0.000 1.038 80 R CB -0.141 30.137 30.300 -0.037 0.000 0.957 80 R HN 0.266 nan 8.270 nan 0.000 0.484 81 N N 0.733 119.410 118.700 -0.039 0.000 2.422 81 N HA 0.103 4.842 4.740 -0.002 0.000 0.266 81 N C 0.416 175.920 175.510 -0.010 0.000 1.007 81 N CA 0.061 53.097 53.050 -0.024 0.000 0.941 81 N CB 1.749 40.220 38.487 -0.026 0.000 1.115 81 N HN -0.001 nan 8.380 nan 0.000 0.492 82 A N 4.255 127.072 122.820 -0.004 0.000 2.019 82 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 82 A C 1.682 179.272 177.584 0.009 0.000 1.164 82 A CA 1.342 53.381 52.037 0.003 0.000 0.644 82 A CB 0.001 19.002 19.000 0.002 0.000 0.805 82 A HN 0.626 nan 8.150 nan 0.000 0.449 83 K N -0.761 119.645 120.400 0.009 0.000 2.186 83 K HA 0.229 4.548 4.320 -0.002 0.000 0.202 83 K C 1.747 178.362 176.600 0.025 0.000 1.052 83 K CA 1.096 57.393 56.287 0.016 0.000 0.965 83 K CB -0.332 32.178 32.500 0.017 0.000 0.746 83 K HN 0.547 nan 8.250 nan 0.000 0.457 84 M N 0.072 119.684 119.600 0.021 0.000 2.357 84 M HA 0.048 4.527 4.480 -0.002 0.000 0.266 84 M C 2.082 178.421 176.300 0.066 0.000 1.095 84 M CA 0.857 56.179 55.300 0.037 0.000 1.156 84 M CB -0.107 32.499 32.600 0.010 0.000 1.365 84 M HN 0.001 nan 8.290 nan 0.000 0.447 85 K N 1.135 121.558 120.400 0.038 0.000 2.059 85 K HA -0.194 4.125 4.320 -0.002 0.000 0.212 85 K C -1.018 175.657 176.600 0.126 0.000 1.050 85 K CA 1.892 58.218 56.287 0.065 0.000 0.927 85 K CB -0.935 31.582 32.500 0.029 0.000 0.714 85 K HN 0.133 nan 8.250 nan 0.000 0.447 86 P HA -0.102 nan 4.420 nan 0.000 0.218 86 P C 1.413 178.768 177.300 0.091 0.000 1.149 86 P CA 0.938 64.084 63.100 0.077 0.000 0.817 86 P CB 0.027 31.754 31.700 0.045 0.000 0.785 87 V N -1.146 118.830 119.914 0.103 0.000 2.323 87 V HA -0.244 3.875 4.120 -0.002 0.000 0.244 87 V C 2.452 178.641 176.094 0.158 0.000 1.041 87 V CA 1.607 63.972 62.300 0.109 0.000 1.025 87 V CB -1.547 30.331 31.823 0.090 0.000 0.656 87 V HN 0.005 nan 8.190 nan 0.000 0.451 88 Y N 1.418 121.751 120.300 0.056 0.000 2.165 88 Y HA -0.266 4.282 4.550 -0.003 0.000 0.286 88 Y C 2.374 178.308 175.900 0.058 0.000 1.155 88 Y CA 2.114 60.252 58.100 0.064 0.000 1.164 88 Y CB -0.209 38.277 38.460 0.044 0.000 0.978 88 Y HN 0.274 nan 8.280 nan 0.000 0.513 89 D N -0.721 119.786 120.400 0.178 0.000 2.218 89 D HA -0.159 4.481 4.640 -0.002 0.000 0.204 89 D C 2.392 178.702 176.300 0.017 0.000 0.976 89 D CA 1.504 55.551 54.000 0.078 0.000 0.853 89 D CB -0.374 40.493 40.800 0.111 0.000 0.939 89 D HN 0.485 nan 8.370 nan 0.000 0.481 90 S N -0.893 114.831 115.700 0.040 0.000 2.481 90 S HA -0.019 4.450 4.470 -0.002 0.000 0.231 90 S C 1.054 175.688 174.600 0.057 0.000 0.996 90 S CA 0.139 58.365 58.200 0.044 0.000 0.942 90 S CB -0.038 63.192 63.200 0.050 0.000 0.768 90 S HN 0.078 nan 8.310 nan 0.000 0.520 91 M N 2.776 122.390 119.600 0.024 0.000 2.471 91 M HA 0.317 4.796 4.480 -0.002 0.000 0.309 91 M C 0.162 176.428 176.300 -0.058 0.000 1.186 91 M CA -0.774 54.551 55.300 0.041 0.000 1.008 91 M CB 0.804 33.424 32.600 0.034 0.000 1.551 91 M HN 0.334 nan 8.290 nan 0.000 0.477 92 D N 0.864 121.231 120.400 -0.055 0.000 2.384 92 D HA 0.162 4.801 4.640 -0.002 0.000 0.244 92 D C 0.616 176.815 176.300 -0.168 0.000 1.251 92 D CA -0.258 53.679 54.000 -0.104 0.000 0.961 92 D CB 0.929 41.661 40.800 -0.113 0.000 1.116 92 D HN 0.665 nan 8.370 nan 0.000 0.484 93 A N 0.690 123.424 122.820 -0.144 0.000 1.933 93 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 93 A C 2.393 179.862 177.584 -0.192 0.000 1.175 93 A CA 1.387 53.344 52.037 -0.133 0.000 0.628 93 A CB -0.853 18.121 19.000 -0.044 0.000 0.814 93 A HN 0.443 nan 8.150 nan 0.000 0.444 94 V N 0.074 119.802 119.914 -0.309 0.000 2.261 94 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 94 V C 2.620 178.374 176.094 -0.566 0.000 1.047 94 V CA 2.264 64.190 62.300 -0.623 0.000 1.015 94 V CB -0.839 30.496 31.823 -0.814 0.000 0.642 94 V HN 0.539 nan 8.190 nan 0.000 0.446 95 R N -0.267 119.981 120.500 -0.420 0.000 2.096 95 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 95 R C 2.513 178.688 176.300 -0.209 0.000 1.127 95 R CA 1.323 57.229 56.100 -0.323 0.000 0.968 95 R CB -0.386 29.802 30.300 -0.187 0.000 0.861 95 R HN 0.477 nan 8.270 nan 0.000 0.440 96 R N 0.475 120.850 120.500 -0.208 0.000 2.091 96 R HA -0.137 4.202 4.340 -0.002 0.000 0.238 96 R C 2.373 178.657 176.300 -0.027 0.000 1.136 96 R CA 1.539 57.533 56.100 -0.176 0.000 0.959 96 R CB -0.441 29.595 30.300 -0.441 0.000 0.856 96 R HN 0.230 nan 8.270 nan 0.000 0.437 97 A N 1.148 123.901 122.820 -0.111 0.000 1.940 97 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 97 A C 2.368 179.861 177.584 -0.151 0.000 1.176 97 A CA 1.743 53.743 52.037 -0.063 0.000 0.631 97 A CB -0.641 18.398 19.000 0.065 0.000 0.814 97 A HN 0.424 nan 8.150 nan 0.000 0.446 98 A N -0.858 121.742 122.820 -0.366 0.000 1.933 98 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 98 A C 2.265 179.660 177.584 -0.314 0.000 1.175 98 A CA 1.892 53.584 52.037 -0.575 0.000 0.628 98 A CB -0.485 17.607 19.000 -1.514 0.000 0.814 98 A HN 0.600 nan 8.150 nan 0.000 0.444 99 M N -0.588 118.978 119.600 -0.057 0.000 2.132 99 M HA -0.056 4.423 4.480 -0.002 0.000 0.263 99 M C 1.860 178.229 176.300 0.114 0.000 1.065 99 M CA 1.576 57.010 55.300 0.224 0.000 1.122 99 M CB -0.297 32.523 32.600 0.368 0.000 1.365 99 M HN 0.431 nan 8.290 nan 0.000 0.411 100 I N 0.327 120.957 120.570 0.100 0.000 2.208 100 I HA -0.346 3.823 4.170 -0.002 0.000 0.245 100 I C 2.362 178.511 176.117 0.053 0.000 1.097 100 I CA 1.115 62.451 61.300 0.060 0.000 1.363 100 I CB -0.909 37.112 38.000 0.035 0.000 1.051 100 I HN 0.466 nan 8.210 nan 0.000 0.413 101 N N 1.373 120.081 118.700 0.014 0.000 2.069 101 N HA -0.214 4.525 4.740 -0.002 0.000 0.191 101 N C 1.965 177.537 175.510 0.104 0.000 1.031 101 N CA 1.885 54.959 53.050 0.041 0.000 0.852 101 N CB -0.125 38.380 38.487 0.029 0.000 1.018 101 N HN 0.291 nan 8.380 nan 0.000 0.423 102 M N -0.078 119.539 119.600 0.027 0.000 2.086 102 M HA -0.138 4.341 4.480 -0.002 0.000 0.261 102 M C 2.251 178.505 176.300 -0.077 0.000 1.067 102 M CA 1.119 56.353 55.300 -0.110 0.000 1.116 102 M CB -0.170 32.240 32.600 -0.316 0.000 1.348 102 M HN -0.046 nan 8.290 nan 0.000 0.407 103 V N -0.218 119.685 119.914 -0.019 0.000 2.427 103 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 103 V C 2.083 178.213 176.094 0.060 0.000 1.051 103 V CA 1.766 64.059 62.300 -0.011 0.000 1.048 103 V CB -0.720 31.095 31.823 -0.013 0.000 0.666 103 V HN 0.379 nan 8.190 nan 0.000 0.456 104 F N 0.653 120.587 119.950 -0.027 0.000 2.126 104 F HA -0.281 4.245 4.527 -0.002 0.000 0.299 104 F C 2.589 178.405 175.800 0.027 0.000 1.096 104 F CA 2.487 60.494 58.000 0.011 0.000 1.255 104 F CB -0.155 38.872 39.000 0.044 0.000 0.997 104 F HN 0.145 nan 8.300 nan 0.000 0.479 105 Q N 0.083 120.057 119.800 0.291 0.000 2.049 105 Q HA -0.176 4.163 4.340 -0.002 0.000 0.198 105 Q C 1.986 178.035 176.000 0.081 0.000 0.971 105 Q CA 1.914 57.850 55.803 0.222 0.000 0.833 105 Q CB -0.107 28.794 28.738 0.272 0.000 0.896 105 Q HN 0.628 nan 8.270 nan 0.000 0.434 106 M N -2.135 117.469 119.600 0.008 0.000 2.313 106 M HA 0.384 4.863 4.480 -0.002 0.000 0.273 106 M C 0.522 176.802 176.300 -0.033 0.000 1.049 106 M CA 0.540 55.829 55.300 -0.017 0.000 1.004 106 M CB 1.117 33.686 32.600 -0.050 0.000 1.461 106 M HN 0.124 nan 8.290 nan 0.000 0.514 107 G N 2.170 110.939 108.800 -0.051 0.000 2.819 107 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.682 107 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.682 107 G C -0.021 174.851 174.900 -0.047 0.000 1.481 107 G CA 0.167 45.232 45.100 -0.057 0.000 0.904 107 G HN 0.623 nan 8.290 nan 0.000 0.563 108 E N -0.577 119.596 120.200 -0.044 0.000 2.150 108 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 108 E C 2.498 179.087 176.600 -0.019 0.000 0.985 108 E CA 2.088 58.466 56.400 -0.037 0.000 0.814 108 E CB -0.182 29.494 29.700 -0.040 0.000 0.752 108 E HN 0.690 nan 8.360 nan 0.000 0.466 109 T N -0.602 113.944 114.554 -0.013 0.000 2.732 109 T HA -0.047 4.302 4.350 -0.002 0.000 0.261 109 T C 1.948 176.668 174.700 0.034 0.000 1.040 109 T CA 0.941 63.045 62.100 0.006 0.000 1.145 109 T CB -0.986 67.882 68.868 -0.001 0.000 0.866 109 T HN 0.319 nan 8.240 nan 0.000 0.427 110 G N 1.659 110.481 108.800 0.035 0.000 2.529 110 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.219 110 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.219 110 G C 1.696 176.683 174.900 0.144 0.000 1.177 110 G CA 1.368 46.519 45.100 0.086 0.000 0.773 110 G HN 0.454 nan 8.290 nan 0.000 0.573 111 V N 1.450 121.366 119.914 0.004 0.000 2.358 111 V HA -0.048 4.072 4.120 -0.002 0.000 0.246 111 V C 3.288 179.433 176.094 0.086 0.000 1.047 111 V CA 1.836 64.097 62.300 -0.064 0.000 1.035 111 V CB -0.867 30.856 31.823 -0.166 0.000 0.658 111 V HN 0.496 nan 8.190 nan 0.000 0.452 112 A N 0.694 123.550 122.820 0.061 0.000 2.125 112 A HA -0.049 4.270 4.320 -0.002 0.000 0.219 112 A C 2.167 179.809 177.584 0.097 0.000 1.156 112 A CA 1.518 53.593 52.037 0.063 0.000 0.671 112 A CB -0.843 18.174 19.000 0.027 0.000 0.794 112 A HN 0.569 nan 8.150 nan 0.000 0.459 113 G N -2.305 106.579 108.800 0.140 0.000 2.956 113 G HA2 0.180 4.139 3.960 -0.002 0.000 0.207 113 G HA3 0.180 4.139 3.960 -0.002 0.000 0.207 113 G C 0.359 175.282 174.900 0.040 0.000 1.162 113 G CA -0.077 45.075 45.100 0.086 0.000 0.796 113 G HN 0.428 nan 8.290 nan 0.000 0.527 114 F N 1.447 121.376 119.950 -0.035 0.000 2.987 114 F HA 0.193 4.719 4.527 -0.003 0.000 0.302 114 F C 2.011 177.790 175.800 -0.035 0.000 1.221 114 F CA -0.438 57.541 58.000 -0.035 0.000 1.307 114 F CB 0.183 39.145 39.000 -0.064 0.000 1.108 114 F HN -0.026 nan 8.300 nan 0.000 0.521 115 T N -0.488 114.103 114.554 0.060 0.000 2.592 115 T HA -0.281 4.068 4.350 -0.002 0.000 0.267 115 T C 1.977 176.689 174.700 0.020 0.000 1.060 115 T CA 1.898 64.018 62.100 0.033 0.000 1.167 115 T CB -0.143 68.727 68.868 0.003 0.000 0.863 115 T HN 0.349 nan 8.240 nan 0.000 0.431 116 N N 0.994 119.694 118.700 0.001 0.000 2.104 116 N HA -0.049 4.690 4.740 -0.002 0.000 0.190 116 N C 2.204 177.718 175.510 0.007 0.000 1.024 116 N CA 1.151 54.198 53.050 -0.006 0.000 0.853 116 N CB -0.585 37.889 38.487 -0.021 0.000 1.008 116 N HN 0.304 nan 8.380 nan 0.000 0.424 117 S N 1.336 117.063 115.700 0.044 0.000 2.368 117 S HA 0.033 4.502 4.470 -0.002 0.000 0.225 117 S C 2.167 176.760 174.600 -0.012 0.000 1.030 117 S CA 0.529 58.756 58.200 0.044 0.000 0.999 117 S CB -0.252 63.040 63.200 0.153 0.000 0.844 117 S HN 0.238 nan 8.310 nan 0.000 0.459 118 L N 0.963 122.194 121.223 0.013 0.000 2.012 118 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 118 L C 2.778 179.636 176.870 -0.021 0.000 1.073 118 L CA 1.430 56.265 54.840 -0.008 0.000 0.748 118 L CB -0.479 41.595 42.059 0.025 0.000 0.891 118 L HN 0.252 nan 8.230 nan 0.000 0.431 119 R N -0.445 120.044 120.500 -0.019 0.000 2.083 119 R HA -0.183 4.156 4.340 -0.002 0.000 0.237 119 R C 2.333 178.594 176.300 -0.065 0.000 1.137 119 R CA 1.702 57.781 56.100 -0.034 0.000 0.951 119 R CB -0.342 29.938 30.300 -0.032 0.000 0.851 119 R HN 0.336 nan 8.270 nan 0.000 0.434 120 M N 0.310 119.869 119.600 -0.068 0.000 2.159 120 M HA -0.172 4.307 4.480 -0.002 0.000 0.263 120 M C 2.219 178.424 176.300 -0.157 0.000 1.063 120 M CA 1.554 56.791 55.300 -0.105 0.000 1.110 120 M CB -0.236 32.321 32.600 -0.073 0.000 1.374 120 M HN 0.147 nan 8.290 nan 0.000 0.411 121 L N -0.358 120.803 121.223 -0.104 0.000 2.056 121 L HA -0.227 4.112 4.340 -0.002 0.000 0.207 121 L C 2.656 179.461 176.870 -0.108 0.000 1.078 121 L CA 1.382 56.187 54.840 -0.057 0.000 0.749 121 L CB -0.627 41.421 42.059 -0.019 0.000 0.901 121 L HN 0.393 nan 8.230 nan 0.000 0.433 122 Q N 0.008 119.764 119.800 -0.074 0.000 2.124 122 Q HA -0.259 4.080 4.340 -0.002 0.000 0.202 122 Q C 2.079 177.992 176.000 -0.145 0.000 0.977 122 Q CA 1.550 57.316 55.803 -0.062 0.000 0.850 122 Q CB 0.059 28.779 28.738 -0.029 0.000 0.901 122 Q HN 0.522 nan 8.270 nan 0.000 0.429 123 Q N -0.157 119.525 119.800 -0.197 0.000 2.472 123 Q HA -0.037 4.302 4.340 -0.002 0.000 0.208 123 Q C -0.260 175.495 176.000 -0.409 0.000 0.958 123 Q CA 0.560 56.221 55.803 -0.236 0.000 0.932 123 Q CB 0.346 28.970 28.738 -0.190 0.000 1.007 123 Q HN 0.243 nan 8.270 nan 0.000 0.508 124 K N -0.225 119.739 120.400 -0.726 0.000 3.230 124 K HA -0.191 4.128 4.320 -0.002 0.000 0.285 124 K C -0.651 175.130 176.600 -1.366 0.000 1.196 124 K CA 0.496 55.873 56.287 -1.517 0.000 0.838 124 K CB -1.377 30.555 32.500 -0.947 0.000 1.262 124 K HN 0.191 nan 8.250 nan 0.000 0.492 125 R N 0.497 120.536 120.500 -0.769 0.000 3.657 125 R HA 0.099 4.438 4.340 -0.002 0.000 0.220 125 R C 0.775 176.947 176.300 -0.214 0.000 1.548 125 R CA -0.253 55.598 56.100 -0.415 0.000 1.465 125 R CB -0.345 29.818 30.300 -0.228 0.000 1.330 125 R HN 0.268 nan 8.270 nan 0.000 0.707 126 W N 0.587 121.889 121.300 0.003 0.000 2.317 126 W HA -0.210 4.450 4.660 -0.000 0.000 0.318 126 W C 1.251 177.783 176.519 0.023 0.000 1.227 126 W CA 0.728 58.084 57.345 0.018 0.000 1.269 126 W CB -0.148 29.332 29.460 0.034 0.000 1.155 126 W HN 0.373 nan 8.180 nan 0.000 0.484 127 D N 0.173 120.708 120.400 0.225 0.000 2.117 127 D HA -0.165 4.474 4.640 -0.002 0.000 0.197 127 D C 1.820 178.170 176.300 0.083 0.000 0.987 127 D CA 1.719 55.797 54.000 0.131 0.000 0.829 127 D CB -0.433 40.422 40.800 0.092 0.000 0.961 127 D HN 0.271 nan 8.370 nan 0.000 0.460 128 E N 0.383 120.612 120.200 0.048 0.000 2.051 128 E HA -0.143 4.207 4.350 -0.002 0.000 0.192 128 E C 2.132 178.751 176.600 0.032 0.000 0.991 128 E CA 1.102 57.514 56.400 0.021 0.000 0.799 128 E CB -0.142 29.550 29.700 -0.013 0.000 0.748 128 E HN 0.232 nan 8.360 nan 0.000 0.449 129 A N 1.519 124.366 122.820 0.044 0.000 1.908 129 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 129 A C 2.415 180.048 177.584 0.082 0.000 1.181 129 A CA 1.836 53.900 52.037 0.045 0.000 0.627 129 A CB -0.805 18.221 19.000 0.043 0.000 0.818 129 A HN 0.304 nan 8.150 nan 0.000 0.445 130 A N -0.687 122.205 122.820 0.121 0.000 1.908 130 A HA -0.023 4.296 4.320 -0.002 0.000 0.218 130 A C 2.255 179.884 177.584 0.075 0.000 1.181 130 A CA 1.871 53.990 52.037 0.136 0.000 0.627 130 A CB -0.914 18.174 19.000 0.146 0.000 0.818 130 A HN 0.394 nan 8.150 nan 0.000 0.445 131 V N 0.993 120.932 119.914 0.042 0.000 2.307 131 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 131 V C 2.530 178.622 176.094 -0.003 0.000 1.045 131 V CA 2.110 64.408 62.300 -0.003 0.000 1.024 131 V CB -0.897 30.925 31.823 -0.003 0.000 0.651 131 V HN 0.745 nan 8.190 nan 0.000 0.449 132 N N 0.253 118.969 118.700 0.027 0.000 2.104 132 N HA -0.162 4.577 4.740 -0.002 0.000 0.190 132 N C 1.900 177.473 175.510 0.105 0.000 1.024 132 N CA 1.586 54.659 53.050 0.039 0.000 0.853 132 N CB -0.133 38.374 38.487 0.033 0.000 1.008 132 N HN 0.426 nan 8.380 nan 0.000 0.424 133 L N 0.769 122.101 121.223 0.181 0.000 2.127 133 L HA -0.138 4.201 4.340 -0.002 0.000 0.211 133 L C 2.494 179.585 176.870 0.369 0.000 1.089 133 L CA 1.244 56.318 54.840 0.390 0.000 0.757 133 L CB -0.369 41.966 42.059 0.460 0.000 0.899 133 L HN 0.187 nan 8.230 nan 0.000 0.434 134 A N -0.617 122.237 122.820 0.057 0.000 2.066 134 A HA -0.092 4.227 4.320 -0.002 0.000 0.218 134 A C 1.282 178.734 177.584 -0.221 0.000 1.157 134 A CA 0.671 52.502 52.037 -0.344 0.000 0.670 134 A CB -0.220 18.322 19.000 -0.762 0.000 0.804 134 A HN 0.256 nan 8.150 nan 0.000 0.453 135 K N 1.959 122.332 120.400 -0.046 0.000 2.480 135 K HA 0.204 4.523 4.320 -0.002 0.000 0.241 135 K C -0.539 176.099 176.600 0.063 0.000 1.261 135 K CA 0.354 56.638 56.287 -0.006 0.000 1.193 135 K CB -0.414 32.073 32.500 -0.021 0.000 1.598 135 K HN 0.515 nan 8.250 nan 0.000 0.278 136 S N -1.022 114.775 115.700 0.162 0.000 2.565 136 S HA 0.261 4.730 4.470 -0.002 0.000 0.269 136 S C 0.562 175.332 174.600 0.283 0.000 1.153 136 S CA -1.155 57.179 58.200 0.222 0.000 0.835 136 S CB 2.104 65.575 63.200 0.451 0.000 1.122 136 S HN 0.506 nan 8.310 nan 0.000 0.462 137 R N 0.005 120.650 120.500 0.242 0.000 2.081 137 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 137 R C 1.860 178.349 176.300 0.314 0.000 1.131 137 R CA 2.027 58.263 56.100 0.227 0.000 0.960 137 R CB -0.524 29.886 30.300 0.183 0.000 0.856 137 R HN 0.792 nan 8.270 nan 0.000 0.436 138 W N 0.676 122.111 121.300 0.224 0.000 2.318 138 W HA -0.319 4.341 4.660 -0.000 0.000 0.313 138 W C 1.864 178.510 176.519 0.212 0.000 1.221 138 W CA 2.007 59.496 57.345 0.239 0.000 1.266 138 W CB -0.853 28.823 29.460 0.360 0.000 1.150 138 W HN 0.233 nan 8.180 nan 0.000 0.496 139 Y N 1.484 121.791 120.300 0.012 0.000 2.200 139 Y HA -0.169 4.381 4.550 -0.001 0.000 0.290 139 Y C 2.136 177.946 175.900 -0.150 0.000 1.137 139 Y CA 2.625 60.553 58.100 -0.288 0.000 1.163 139 Y CB -0.927 37.477 38.460 -0.092 0.000 0.988 139 Y HN -0.004 nan 8.280 nan 0.000 0.518 140 N N -0.472 118.281 118.700 0.088 0.000 2.188 140 N HA -0.173 4.566 4.740 -0.002 0.000 0.184 140 N C 1.675 177.143 175.510 -0.071 0.000 1.018 140 N CA 1.426 54.485 53.050 0.014 0.000 0.858 140 N CB -0.086 38.468 38.487 0.111 0.000 0.989 140 N HN 0.350 nan 8.380 nan 0.000 0.426 141 Q N -0.457 119.324 119.800 -0.032 0.000 2.096 141 Q HA 0.037 4.376 4.340 -0.002 0.000 0.197 141 Q C 0.534 176.478 176.000 -0.092 0.000 0.964 141 Q CA 1.182 56.967 55.803 -0.029 0.000 0.838 141 Q CB -0.187 28.581 28.738 0.049 0.000 0.906 141 Q HN 0.455 nan 8.270 nan 0.000 0.444 142 T N -1.923 112.527 114.554 -0.174 0.000 3.504 142 T HA 0.297 4.646 4.350 -0.002 0.000 0.286 142 T C -2.341 172.119 174.700 -0.400 0.000 1.530 142 T CA -1.580 60.397 62.100 -0.206 0.000 1.652 142 T CB 1.315 70.130 68.868 -0.089 0.000 0.895 142 T HN -0.111 nan 8.240 nan 0.000 0.674 143 P HA -0.097 nan 4.420 nan 0.000 0.215 143 P C 1.313 178.321 177.300 -0.487 0.000 1.153 143 P CA 1.118 63.783 63.100 -0.726 0.000 0.853 143 P CB 0.194 31.512 31.700 -0.636 0.000 0.788 144 N N -0.282 118.241 118.700 -0.295 0.000 2.120 144 N HA -0.147 4.592 4.740 -0.002 0.000 0.188 144 N C 1.988 177.389 175.510 -0.182 0.000 1.024 144 N CA 0.950 53.877 53.050 -0.204 0.000 0.852 144 N CB -0.771 37.631 38.487 -0.142 0.000 1.003 144 N HN 0.160 nan 8.380 nan 0.000 0.424 145 R N 0.844 121.249 120.500 -0.158 0.000 2.073 145 R HA -0.028 4.311 4.340 -0.002 0.000 0.234 145 R C 2.030 178.265 176.300 -0.108 0.000 1.134 145 R CA 1.384 57.440 56.100 -0.072 0.000 0.952 145 R CB -0.283 30.033 30.300 0.026 0.000 0.850 145 R HN 0.177 nan 8.270 nan 0.000 0.433 146 A N 1.620 124.212 122.820 -0.381 0.000 1.892 146 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 146 A C 2.032 179.469 177.584 -0.245 0.000 1.188 146 A CA 1.945 53.545 52.037 -0.729 0.000 0.631 146 A CB -0.444 17.744 19.000 -1.352 0.000 0.822 146 A HN 0.386 nan 8.150 nan 0.000 0.447 147 K N -0.755 119.551 120.400 -0.157 0.000 2.063 147 K HA -0.154 4.165 4.320 -0.002 0.000 0.208 147 K C 2.297 178.898 176.600 0.002 0.000 1.048 147 K CA 1.494 57.781 56.287 -0.000 0.000 0.928 147 K CB -0.234 32.252 32.500 -0.023 0.000 0.713 147 K HN 0.411 nan 8.250 nan 0.000 0.442 148 R N 0.615 121.077 120.500 -0.062 0.000 2.081 148 R HA -0.106 4.233 4.340 -0.002 0.000 0.235 148 R C 2.360 178.722 176.300 0.104 0.000 1.131 148 R CA 1.294 57.332 56.100 -0.103 0.000 0.960 148 R CB -0.443 29.635 30.300 -0.370 0.000 0.856 148 R HN 0.026 nan 8.270 nan 0.000 0.436 149 V N 1.325 121.355 119.914 0.195 0.000 2.307 149 V HA -0.225 3.894 4.120 -0.002 0.000 0.245 149 V C 2.262 178.490 176.094 0.224 0.000 1.045 149 V CA 1.674 64.122 62.300 0.246 0.000 1.024 149 V CB -0.366 31.719 31.823 0.437 0.000 0.651 149 V HN 0.265 nan 8.190 nan 0.000 0.449 150 I N 0.005 120.782 120.570 0.344 0.000 2.226 150 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 150 I C 2.541 178.804 176.117 0.243 0.000 1.100 150 I CA 1.838 63.373 61.300 0.392 0.000 1.374 150 I CB -0.659 37.526 38.000 0.309 0.000 1.057 150 I HN 0.298 nan 8.210 nan 0.000 0.413 151 T N 0.011 114.647 114.554 0.136 0.000 2.788 151 T HA -0.160 4.189 4.350 -0.002 0.000 0.268 151 T C 1.899 176.615 174.700 0.026 0.000 1.044 151 T CA 1.942 64.087 62.100 0.075 0.000 1.139 151 T CB -0.292 68.600 68.868 0.039 0.000 0.867 151 T HN 0.388 nan 8.240 nan 0.000 0.454 152 T N 1.424 115.980 114.554 0.003 0.000 2.708 152 T HA -0.019 4.330 4.350 -0.002 0.000 0.266 152 T C 1.589 176.157 174.700 -0.220 0.000 1.037 152 T CA 1.139 63.150 62.100 -0.148 0.000 1.146 152 T CB -0.534 68.222 68.868 -0.187 0.000 0.865 152 T HN 0.398 nan 8.240 nan 0.000 0.435 153 F N 0.822 120.719 119.950 -0.088 0.000 2.186 153 F HA 0.045 4.571 4.527 -0.001 0.000 0.299 153 F C 2.777 178.440 175.800 -0.229 0.000 1.090 153 F CA 0.694 58.606 58.000 -0.147 0.000 1.307 153 F CB -0.092 38.932 39.000 0.041 0.000 1.019 153 F HN -0.051 nan 8.300 nan 0.000 0.489 154 R N 0.142 120.715 120.500 0.121 0.000 2.075 154 R HA -0.139 4.200 4.340 -0.002 0.000 0.232 154 R C 2.143 178.377 176.300 -0.111 0.000 1.126 154 R CA 1.963 58.107 56.100 0.073 0.000 0.963 154 R CB -0.340 30.030 30.300 0.117 0.000 0.858 154 R HN 0.344 nan 8.270 nan 0.000 0.435 155 T N -4.648 109.814 114.554 -0.153 0.000 3.015 155 T HA 0.192 4.542 4.350 -0.002 0.000 0.250 155 T C 1.312 175.834 174.700 -0.297 0.000 1.057 155 T CA 0.516 62.508 62.100 -0.182 0.000 1.066 155 T CB 0.740 69.548 68.868 -0.099 0.000 0.959 155 T HN 0.367 nan 8.240 nan 0.000 0.488 156 G N 1.791 110.351 108.800 -0.401 0.000 2.155 156 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.257 156 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.257 156 G C 0.288 174.957 174.900 -0.386 0.000 0.983 156 G CA 0.913 45.745 45.100 -0.447 0.000 0.676 156 G HN 1.219 nan 8.290 nan 0.000 0.528 157 T N -4.596 109.767 114.554 -0.317 0.000 2.883 157 T HA 0.591 4.940 4.350 -0.002 0.000 0.284 157 T C 0.415 174.951 174.700 -0.272 0.000 1.041 157 T CA -0.419 61.525 62.100 -0.259 0.000 1.007 157 T CB 1.338 70.156 68.868 -0.084 0.000 1.220 157 T HN 0.285 nan 8.240 nan 0.000 0.552 158 W N 0.159 121.458 121.300 -0.003 0.000 3.325 158 W HA 0.265 4.925 4.660 -0.001 0.000 0.370 158 W C 0.857 177.434 176.519 0.097 0.000 1.169 158 W CA -0.594 56.784 57.345 0.054 0.000 1.874 158 W CB 0.115 29.589 29.460 0.023 0.000 1.076 158 W HN 0.709 nan 8.180 nan 0.000 0.684 159 D N 0.803 121.332 120.400 0.216 0.000 2.190 159 D HA -0.205 4.434 4.640 -0.002 0.000 0.200 159 D C 2.198 178.568 176.300 0.116 0.000 0.992 159 D CA 1.581 55.667 54.000 0.143 0.000 0.854 159 D CB -0.450 40.392 40.800 0.071 0.000 0.936 159 D HN 0.209 nan 8.370 nan 0.000 0.462 160 A N -0.536 122.351 122.820 0.112 0.000 2.121 160 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 160 A C 1.355 178.836 177.584 -0.172 0.000 1.154 160 A CA 0.780 52.786 52.037 -0.053 0.000 0.679 160 A CB -0.541 18.386 19.000 -0.122 0.000 0.795 160 A HN 0.286 nan 8.150 nan 0.000 0.458 161 Y N -0.617 119.747 120.300 0.108 0.000 2.458 161 Y HA 0.256 4.805 4.550 -0.002 0.000 0.256 161 Y C 1.030 176.952 175.900 0.037 0.000 1.159 161 Y CA -0.009 58.138 58.100 0.078 0.000 1.261 161 Y CB 0.297 38.820 38.460 0.104 0.000 1.119 161 Y HN 0.114 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.484 120.400 0.140 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.334 56.287 0.079 0.000 0.838 162 K CB 0.000 32.551 32.500 0.086 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543