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 175l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRAAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.800 176.300 -0.834 0.000 1.140 1 M CA 0.000 54.762 55.300 -0.897 0.000 0.988 1 M CB 0.000 31.961 32.600 -1.065 0.000 1.302 2 N N -0.909 117.358 118.700 -0.722 0.000 3.039 2 N HA 0.509 5.257 4.740 0.012 0.000 0.257 2 N C -0.149 175.228 175.510 -0.222 0.000 1.497 2 N CA -0.784 52.093 53.050 -0.289 0.000 0.861 2 N CB 0.778 39.237 38.487 -0.047 0.000 1.479 2 N HN 0.759 nan 8.380 nan 0.000 0.547 3 I N -0.322 120.209 120.570 -0.064 0.000 2.248 3 I HA -0.061 4.116 4.170 0.012 0.000 0.248 3 I C 1.091 177.037 176.117 -0.284 0.000 1.107 3 I CA 1.414 62.606 61.300 -0.180 0.000 1.373 3 I CB -0.642 37.208 38.000 -0.250 0.000 1.055 3 I HN 0.613 nan 8.210 nan 0.000 0.418 4 F N 0.938 120.814 119.950 -0.123 0.000 2.146 4 F HA -0.143 4.391 4.527 0.012 0.000 0.298 4 F C 2.499 178.340 175.800 0.069 0.000 1.096 4 F CA 1.581 59.551 58.000 -0.050 0.000 1.275 4 F CB -0.691 38.242 39.000 -0.111 0.000 1.008 4 F HN 0.108 nan 8.300 nan 0.000 0.480 5 E N 0.150 120.398 120.200 0.080 0.000 2.077 5 E HA -0.265 4.092 4.350 0.012 0.000 0.193 5 E C 2.254 178.790 176.600 -0.107 0.000 0.989 5 E CA 1.400 57.779 56.400 -0.036 0.000 0.800 5 E CB -0.618 28.975 29.700 -0.179 0.000 0.746 5 E HN 0.466 nan 8.360 nan 0.000 0.452 6 M N 0.938 120.393 119.600 -0.243 0.000 2.065 6 M HA -0.191 4.296 4.480 0.012 0.000 0.259 6 M C 2.223 178.431 176.300 -0.154 0.000 1.069 6 M CA 1.557 56.643 55.300 -0.356 0.000 1.110 6 M CB -0.105 32.242 32.600 -0.422 0.000 1.328 6 M HN 0.055 nan 8.290 nan 0.000 0.405 7 L N -0.530 120.635 121.223 -0.097 0.000 2.275 7 L HA -0.141 4.207 4.340 0.012 0.000 0.215 7 L C 2.574 179.382 176.870 -0.104 0.000 1.119 7 L CA 0.858 55.632 54.840 -0.110 0.000 0.790 7 L CB -0.536 41.375 42.059 -0.248 0.000 0.919 7 L HN 0.306 nan 8.230 nan 0.000 0.443 8 R N -0.016 120.457 120.500 -0.045 0.000 2.092 8 R HA -0.090 4.258 4.340 0.012 0.000 0.231 8 R C 2.290 178.564 176.300 -0.045 0.000 1.119 8 R CA 1.273 57.309 56.100 -0.107 0.000 0.970 8 R CB -0.241 30.036 30.300 -0.039 0.000 0.864 8 R HN 0.312 nan 8.270 nan 0.000 0.440 9 I N 0.791 121.370 120.570 0.016 0.000 2.142 9 I HA -0.292 3.886 4.170 0.012 0.000 0.240 9 I C 1.641 177.810 176.117 0.087 0.000 1.078 9 I CA 1.349 62.697 61.300 0.080 0.000 1.343 9 I CB -0.254 37.870 38.000 0.207 0.000 1.046 9 I HN 0.110 nan 8.210 nan 0.000 0.405 10 D N 0.451 120.922 120.400 0.118 0.000 2.144 10 D HA -0.149 4.499 4.640 0.012 0.000 0.199 10 D C 2.062 178.400 176.300 0.064 0.000 0.984 10 D CA 1.187 55.256 54.000 0.114 0.000 0.834 10 D CB -0.107 40.784 40.800 0.151 0.000 0.955 10 D HN 0.410 nan 8.370 nan 0.000 0.465 11 E N -0.044 120.163 120.200 0.012 0.000 2.389 11 E HA 0.245 4.602 4.350 0.012 0.000 0.199 11 E C 1.380 177.982 176.600 0.004 0.000 0.978 11 E CA 0.467 56.886 56.400 0.031 0.000 0.912 11 E CB 0.802 30.522 29.700 0.033 0.000 0.907 11 E HN 0.182 nan 8.360 nan 0.000 0.494 12 G N 1.849 110.625 108.800 -0.040 0.000 2.796 12 G HA2 -0.219 3.748 3.960 0.012 0.000 0.226 12 G HA3 -0.219 3.748 3.960 0.012 0.000 0.226 12 G C -0.874 173.984 174.900 -0.070 0.000 1.381 12 G CA -0.107 44.960 45.100 -0.054 0.000 0.867 12 G HN 0.204 nan 8.290 nan 0.000 0.552 13 L N -0.194 120.987 121.223 -0.071 0.000 2.482 13 L HA 0.805 5.152 4.340 0.012 0.000 0.269 13 L C -0.327 176.515 176.870 -0.046 0.000 0.967 13 L CA -0.696 54.114 54.840 -0.050 0.000 0.851 13 L CB 1.640 43.666 42.059 -0.054 0.000 1.242 13 L HN 0.748 nan 8.230 nan 0.000 0.404 14 R N 5.591 126.093 120.500 0.004 0.000 2.480 14 R HA 0.465 4.812 4.340 0.012 0.000 0.306 14 R C 0.092 176.450 176.300 0.096 0.000 0.958 14 R CA -0.625 55.480 56.100 0.008 0.000 0.861 14 R CB 1.988 32.242 30.300 -0.076 0.000 1.171 14 R HN 0.792 nan 8.270 nan 0.000 0.445 15 L N 2.019 123.279 121.223 0.061 0.000 2.591 15 L HA 0.067 4.415 4.340 0.012 0.000 0.228 15 L C 0.723 177.642 176.870 0.082 0.000 1.133 15 L CA 0.708 55.586 54.840 0.064 0.000 0.880 15 L CB -0.159 41.920 42.059 0.035 0.000 1.033 15 L HN 0.380 nan 8.230 nan 0.000 0.450 16 K N 0.015 120.487 120.400 0.121 0.000 2.502 16 K HA 0.370 4.698 4.320 0.012 0.000 0.257 16 K C -0.580 176.153 176.600 0.222 0.000 0.938 16 K CA -0.879 55.485 56.287 0.129 0.000 0.819 16 K CB 2.104 34.655 32.500 0.085 0.000 1.333 16 K HN -0.164 nan 8.250 nan 0.000 0.434 17 I N 3.011 123.679 120.570 0.162 0.000 2.989 17 I HA -0.152 4.026 4.170 0.012 0.000 0.311 17 I C -0.216 176.074 176.117 0.287 0.000 1.221 17 I CA 0.682 62.078 61.300 0.161 0.000 1.449 17 I CB -0.417 37.613 38.000 0.051 0.000 1.325 17 I HN 0.650 nan 8.210 nan 0.000 0.557 18 Y N 4.622 125.027 120.300 0.175 0.000 2.644 18 Y HA 0.635 5.193 4.550 0.012 0.000 0.338 18 Y C -1.189 174.815 175.900 0.174 0.000 1.119 18 Y CA -1.591 56.602 58.100 0.156 0.000 1.060 18 Y CB 0.950 39.465 38.460 0.092 0.000 1.294 18 Y HN 0.210 nan 8.280 nan 0.000 0.472 19 K N 2.636 123.158 120.400 0.203 0.000 2.183 19 K HA 0.181 4.508 4.320 0.012 0.000 0.274 19 K C -0.695 175.956 176.600 0.084 0.000 1.009 19 K CA -0.566 55.714 56.287 -0.011 0.000 0.888 19 K CB 1.536 33.978 32.500 -0.096 0.000 1.078 19 K HN 0.934 nan 8.250 nan 0.000 0.459 20 D N 1.024 121.408 120.400 -0.026 0.000 2.289 20 D HA -0.040 4.607 4.640 0.012 0.000 0.266 20 D C 0.828 177.141 176.300 0.021 0.000 1.243 20 D CA -0.019 54.030 54.000 0.082 0.000 1.019 20 D CB -0.100 40.747 40.800 0.078 0.000 1.126 20 D HN 0.282 nan 8.370 nan 0.000 0.541 21 T N -0.988 113.583 114.554 0.028 0.000 2.962 21 T HA -0.081 4.277 4.350 0.012 0.000 0.270 21 T C 0.826 175.465 174.700 -0.102 0.000 1.088 21 T CA 1.102 63.194 62.100 -0.014 0.000 1.127 21 T CB -0.147 68.736 68.868 0.024 0.000 0.883 21 T HN 0.460 nan 8.240 nan 0.000 0.493 22 E N -0.160 119.909 120.200 -0.219 0.000 2.538 22 E HA 0.370 4.727 4.350 0.012 0.000 0.207 22 E C 1.192 177.418 176.600 -0.623 0.000 1.002 22 E CA 0.190 56.346 56.400 -0.408 0.000 0.952 22 E CB 0.700 30.105 29.700 -0.492 0.000 1.031 22 E HN 0.369 nan 8.360 nan 0.000 0.476 23 G N 1.488 110.021 108.800 -0.445 0.000 2.132 23 G HA2 -0.268 3.699 3.960 0.012 0.000 0.234 23 G HA3 -0.268 3.699 3.960 0.012 0.000 0.234 23 G C -0.411 174.197 174.900 -0.487 0.000 0.989 23 G CA -0.215 44.639 45.100 -0.411 0.000 0.676 23 G HN 0.192 nan 8.290 nan 0.000 0.522 24 Y N -0.045 120.119 120.300 -0.227 0.000 2.316 24 Y HA 0.587 5.144 4.550 0.012 0.000 0.331 24 Y C 0.832 176.563 175.900 -0.281 0.000 1.083 24 Y CA -1.810 56.137 58.100 -0.256 0.000 1.206 24 Y CB 0.340 38.719 38.460 -0.135 0.000 1.195 24 Y HN 0.184 nan 8.280 nan 0.000 0.497 25 Y N 1.735 122.081 120.300 0.077 0.000 2.620 25 Y HA 0.243 4.800 4.550 0.012 0.000 0.330 25 Y C 0.812 176.630 175.900 -0.136 0.000 1.186 25 Y CA 0.238 58.310 58.100 -0.047 0.000 1.467 25 Y CB 0.299 38.753 38.460 -0.011 0.000 1.262 25 Y HN 0.553 nan 8.280 nan 0.000 0.550 26 T N 4.419 118.880 114.554 -0.156 0.000 2.841 26 T HA 0.737 5.094 4.350 0.012 0.000 0.296 26 T C -1.341 173.151 174.700 -0.347 0.000 1.166 26 T CA -0.701 61.200 62.100 -0.332 0.000 1.007 26 T CB 1.974 70.449 68.868 -0.655 0.000 1.253 26 T HN 0.545 nan 8.240 nan 0.000 0.511 27 I N -0.512 120.014 120.570 -0.073 0.000 3.021 27 I HA 0.532 4.709 4.170 0.012 0.000 0.305 27 I C 0.445 176.719 176.117 0.262 0.000 1.434 27 I CA 0.359 61.753 61.300 0.157 0.000 0.969 27 I CB 1.451 39.535 38.000 0.140 0.000 1.328 27 I HN 0.919 nan 8.210 nan 0.000 0.486 28 G N 4.531 113.481 108.800 0.251 0.000 2.583 28 G HA2 -0.288 3.680 3.960 0.012 0.000 0.292 28 G HA3 -0.288 3.680 3.960 0.012 0.000 0.292 28 G C -0.177 174.814 174.900 0.152 0.000 1.203 28 G CA 0.421 45.620 45.100 0.167 0.000 0.987 28 G HN 0.786 nan 8.290 nan 0.000 0.554 29 I N 2.457 123.061 120.570 0.057 0.000 2.243 29 I HA 0.493 4.671 4.170 0.012 0.000 0.289 29 I C 1.386 177.579 176.117 0.126 0.000 1.140 29 I CA 0.901 62.146 61.300 -0.091 0.000 1.289 29 I CB 0.287 37.908 38.000 -0.631 0.000 1.498 29 I HN 1.828 nan 8.210 nan 0.000 0.561 30 G N 2.647 111.600 108.800 0.255 0.000 2.176 30 G HA2 -0.351 3.616 3.960 0.012 0.000 0.252 30 G HA3 -0.351 3.616 3.960 0.012 0.000 0.252 30 G C 0.199 175.248 174.900 0.250 0.000 1.024 30 G CA -0.088 45.209 45.100 0.329 0.000 0.755 30 G HN 0.726 nan 8.290 nan 0.000 0.507 31 H N -0.213 118.949 119.070 0.155 0.000 3.067 31 H HA 0.487 5.051 4.556 0.012 0.000 0.265 31 H C 0.728 176.061 175.328 0.008 0.000 1.234 31 H CA -0.703 55.394 56.048 0.081 0.000 1.452 31 H CB 0.183 30.006 29.762 0.102 0.000 1.527 31 H HN 0.365 nan 8.280 nan 0.000 0.486 32 L N 5.798 126.710 121.223 -0.519 0.000 2.477 32 L HA 0.049 4.397 4.340 0.012 0.000 0.272 32 L C -0.026 176.635 176.870 -0.349 0.000 1.157 32 L CA 0.470 55.108 54.840 -0.337 0.000 0.889 32 L CB 0.153 42.056 42.059 -0.259 0.000 1.158 32 L HN 0.814 nan 8.230 nan 0.000 0.473 33 L N 3.100 124.263 121.223 -0.099 0.000 2.071 33 L HA 0.181 4.528 4.340 0.012 0.000 0.201 33 L C 0.941 177.804 176.870 -0.010 0.000 1.076 33 L CA 0.990 55.838 54.840 0.013 0.000 0.755 33 L CB -0.184 41.928 42.059 0.088 0.000 0.915 33 L HN 0.785 nan 8.230 nan 0.000 0.445 34 T N -2.089 112.471 114.554 0.010 0.000 2.840 34 T HA 0.226 4.583 4.350 0.012 0.000 0.317 34 T C -0.364 174.308 174.700 -0.048 0.000 1.401 34 T CA -0.668 61.424 62.100 -0.012 0.000 1.028 34 T CB 1.646 70.543 68.868 0.048 0.000 1.317 34 T HN 0.004 nan 8.240 nan 0.000 0.495 35 K N 1.007 121.324 120.400 -0.138 0.000 2.404 35 K HA 0.217 4.544 4.320 0.012 0.000 0.194 35 K C 0.801 177.439 176.600 0.064 0.000 1.023 35 K CA -0.115 56.053 56.287 -0.198 0.000 1.094 35 K CB 0.370 32.652 32.500 -0.364 0.000 0.841 35 K HN 0.412 nan 8.250 nan 0.000 0.523 36 S N 1.944 117.697 115.700 0.089 0.000 2.562 36 S HA 0.093 4.570 4.470 0.012 0.000 0.281 36 S C -1.669 173.053 174.600 0.203 0.000 1.333 36 S CA -1.416 56.859 58.200 0.125 0.000 1.052 36 S CB 0.718 63.978 63.200 0.101 0.000 0.884 36 S HN -0.003 nan 8.310 nan 0.000 0.506 37 P HA 0.079 nan 4.420 nan 0.000 0.231 37 P C 0.232 177.706 177.300 0.291 0.000 1.168 37 P CA 0.146 63.343 63.100 0.162 0.000 0.779 37 P CB -0.044 31.707 31.700 0.084 0.000 0.844 38 S N 0.367 116.201 115.700 0.224 0.000 2.510 38 S HA 0.116 4.593 4.470 0.012 0.000 0.279 38 S C 1.099 175.773 174.600 0.124 0.000 1.284 38 S CA -0.637 57.657 58.200 0.156 0.000 1.059 38 S CB -0.021 63.226 63.200 0.078 0.000 0.901 38 S HN -0.092 nan 8.310 nan 0.000 0.491 39 L N 5.886 127.104 121.223 -0.008 0.000 2.291 39 L HA 0.113 4.460 4.340 0.012 0.000 0.214 39 L C 1.792 178.512 176.870 -0.250 0.000 1.120 39 L CA 1.597 56.214 54.840 -0.371 0.000 0.799 39 L CB -0.682 41.201 42.059 -0.295 0.000 0.925 39 L HN 0.636 nan 8.230 nan 0.000 0.446 40 N N 0.249 118.887 118.700 -0.103 0.000 2.120 40 N HA -0.110 4.637 4.740 0.012 0.000 0.188 40 N C 1.867 177.341 175.510 -0.060 0.000 1.024 40 N CA 1.467 54.476 53.050 -0.068 0.000 0.852 40 N CB -0.332 38.139 38.487 -0.028 0.000 1.003 40 N HN 0.520 nan 8.380 nan 0.000 0.424 41 A N 0.673 123.470 122.820 -0.038 0.000 1.902 41 A HA -0.000 4.327 4.320 0.012 0.000 0.217 41 A C 2.333 179.898 177.584 -0.031 0.000 1.181 41 A CA 1.973 54.002 52.037 -0.013 0.000 0.623 41 A CB -0.986 18.031 19.000 0.030 0.000 0.818 41 A HN 0.315 nan 8.150 nan 0.000 0.443 42 A N -0.145 122.622 122.820 -0.088 0.000 1.865 42 A HA -0.206 4.121 4.320 0.012 0.000 0.217 42 A C 2.110 179.635 177.584 -0.099 0.000 1.191 42 A CA 2.139 54.105 52.037 -0.120 0.000 0.623 42 A CB -0.507 18.255 19.000 -0.398 0.000 0.826 42 A HN 0.506 nan 8.150 nan 0.000 0.444 43 K N -0.263 120.060 120.400 -0.127 0.000 2.097 43 K HA -0.111 4.217 4.320 0.012 0.000 0.206 43 K C 2.478 179.054 176.600 -0.040 0.000 1.049 43 K CA 1.366 57.607 56.287 -0.077 0.000 0.933 43 K CB -0.243 32.210 32.500 -0.078 0.000 0.717 43 K HN 0.490 nan 8.250 nan 0.000 0.442 44 S N 0.890 116.569 115.700 -0.035 0.000 2.353 44 S HA -0.208 4.270 4.470 0.012 0.000 0.222 44 S C 1.857 176.453 174.600 -0.007 0.000 1.035 44 S CA 1.348 59.538 58.200 -0.018 0.000 1.025 44 S CB -0.201 62.990 63.200 -0.015 0.000 0.902 44 S HN 0.196 nan 8.310 nan 0.000 0.440 45 E N 0.748 120.948 120.200 -0.001 0.000 2.085 45 E HA -0.131 4.227 4.350 0.012 0.000 0.194 45 E C 2.092 178.707 176.600 0.025 0.000 0.994 45 E CA 1.114 57.525 56.400 0.018 0.000 0.801 45 E CB -0.673 29.045 29.700 0.030 0.000 0.743 45 E HN 0.537 nan 8.360 nan 0.000 0.453 46 L N 1.679 122.911 121.223 0.016 0.000 2.027 46 L HA -0.153 4.195 4.340 0.012 0.000 0.206 46 L C 1.527 178.395 176.870 -0.003 0.000 1.074 46 L CA 1.915 56.762 54.840 0.012 0.000 0.745 46 L CB -0.465 41.597 42.059 0.007 0.000 0.898 46 L HN -0.109 nan 8.230 nan 0.000 0.433 47 D N -0.207 120.189 120.400 -0.006 0.000 2.117 47 D HA -0.190 4.457 4.640 0.012 0.000 0.197 47 D C 2.184 178.480 176.300 -0.005 0.000 0.987 47 D CA 1.280 55.275 54.000 -0.008 0.000 0.829 47 D CB -0.071 40.723 40.800 -0.010 0.000 0.961 47 D HN 0.360 nan 8.370 nan 0.000 0.460 48 K N 0.343 120.742 120.400 -0.002 0.000 2.026 48 K HA -0.077 4.251 4.320 0.012 0.000 0.208 48 K C 2.085 178.685 176.600 -0.001 0.000 1.048 48 K CA 1.251 57.538 56.287 0.000 0.000 0.929 48 K CB -0.075 32.428 32.500 0.005 0.000 0.713 48 K HN 0.047 nan 8.250 nan 0.000 0.439 49 A N 1.193 124.012 122.820 -0.002 0.000 1.855 49 A HA -0.141 4.186 4.320 0.012 0.000 0.215 49 A C 1.989 179.559 177.584 -0.022 0.000 1.191 49 A CA 1.277 53.306 52.037 -0.013 0.000 0.613 49 A CB -0.377 18.605 19.000 -0.030 0.000 0.829 49 A HN 0.100 nan 8.150 nan 0.000 0.442 50 I N -1.153 119.403 120.570 -0.023 0.000 2.286 50 I HA 0.038 4.216 4.170 0.012 0.000 0.245 50 I C 2.005 178.115 176.117 -0.011 0.000 1.104 50 I CA 1.473 62.761 61.300 -0.020 0.000 1.397 50 I CB -1.794 36.196 38.000 -0.017 0.000 1.072 50 I HN 0.610 nan 8.210 nan 0.000 0.417 51 G N 1.791 110.586 108.800 -0.009 0.000 2.131 51 G HA2 -0.234 3.733 3.960 0.012 0.000 0.223 51 G HA3 -0.234 3.733 3.960 0.012 0.000 0.223 51 G C 0.369 175.265 174.900 -0.005 0.000 0.990 51 G CA 0.314 45.411 45.100 -0.006 0.000 0.671 51 G HN 0.612 nan 8.290 nan 0.000 0.521 52 R N -1.758 118.738 120.500 -0.006 0.000 2.795 52 R HA 0.635 4.982 4.340 0.012 0.000 0.268 52 R C -0.668 175.628 176.300 -0.006 0.000 1.041 52 R CA -0.805 55.292 56.100 -0.005 0.000 0.927 52 R CB 0.320 30.617 30.300 -0.004 0.000 1.235 52 R HN 0.136 nan 8.270 nan 0.000 0.463 53 N N 0.408 119.105 118.700 -0.005 0.000 2.439 53 N HA 0.034 4.782 4.740 0.012 0.000 0.243 53 N C 0.567 176.073 175.510 -0.006 0.000 1.088 53 N CA 0.036 53.083 53.050 -0.006 0.000 0.940 53 N CB 1.345 39.828 38.487 -0.006 0.000 1.180 53 N HN 0.711 nan 8.380 nan 0.000 0.505 54 T N 0.587 115.137 114.554 -0.007 0.000 2.809 54 T HA -0.032 4.325 4.350 0.012 0.000 0.260 54 T C 0.546 175.244 174.700 -0.004 0.000 1.039 54 T CA 0.514 62.611 62.100 -0.004 0.000 1.141 54 T CB -0.239 68.627 68.868 -0.003 0.000 0.869 54 T HN 0.654 nan 8.240 nan 0.000 0.437 55 N N 1.384 120.078 118.700 -0.010 0.000 2.782 55 N HA -0.178 4.569 4.740 0.012 0.000 0.251 55 N C 0.971 176.476 175.510 -0.010 0.000 1.101 55 N CA 0.848 53.891 53.050 -0.011 0.000 0.764 55 N CB -1.794 36.690 38.487 -0.007 0.000 1.122 55 N HN 1.049 nan 8.380 nan 0.000 0.561 56 G N -1.713 107.081 108.800 -0.010 0.000 2.159 56 G HA2 -0.297 3.671 3.960 0.012 0.000 0.256 56 G HA3 -0.297 3.671 3.960 0.012 0.000 0.256 56 G C -0.089 174.823 174.900 0.020 0.000 0.977 56 G CA 0.399 45.497 45.100 -0.003 0.000 0.652 56 G HN 0.466 nan 8.290 nan 0.000 0.531 57 V N 1.898 121.822 119.914 0.017 0.000 2.448 57 V HA 0.787 4.914 4.120 0.012 0.000 0.295 57 V C 0.565 176.671 176.094 0.020 0.000 1.025 57 V CA -0.274 62.041 62.300 0.024 0.000 0.859 57 V CB 1.585 33.419 31.823 0.018 0.000 0.988 57 V HN 0.710 nan 8.190 nan 0.000 0.431 58 I N 1.603 122.188 120.570 0.026 0.000 3.294 58 I HA 0.928 5.106 4.170 0.012 0.000 0.311 58 I C 0.104 176.232 176.117 0.020 0.000 1.111 58 I CA -0.629 60.683 61.300 0.020 0.000 0.976 58 I CB 2.551 40.563 38.000 0.020 0.000 1.260 58 I HN 0.613 nan 8.210 nan 0.000 0.474 59 T N -1.601 112.962 114.554 0.015 0.000 2.948 59 T HA 0.362 4.719 4.350 0.012 0.000 0.285 59 T C 0.705 175.416 174.700 0.018 0.000 1.019 59 T CA -0.677 61.431 62.100 0.014 0.000 1.013 59 T CB 1.762 70.635 68.868 0.009 0.000 1.117 59 T HN 0.803 nan 8.240 nan 0.000 0.533 60 K N 0.001 120.410 120.400 0.016 0.000 2.103 60 K HA -0.144 4.183 4.320 0.012 0.000 0.207 60 K C 1.213 177.828 176.600 0.025 0.000 1.048 60 K CA 1.716 58.015 56.287 0.019 0.000 0.930 60 K CB -0.372 32.135 32.500 0.012 0.000 0.716 60 K HN 0.615 nan 8.250 nan 0.000 0.444 61 D N 0.632 121.042 120.400 0.017 0.000 2.224 61 D HA -0.094 4.553 4.640 0.012 0.000 0.205 61 D C 1.638 177.952 176.300 0.023 0.000 0.965 61 D CA 0.878 54.889 54.000 0.018 0.000 0.852 61 D CB 0.113 40.917 40.800 0.007 0.000 0.947 61 D HN 0.370 nan 8.370 nan 0.000 0.494 62 E N 0.614 120.826 120.200 0.019 0.000 2.107 62 E HA -0.057 4.301 4.350 0.012 0.000 0.191 62 E C 2.098 178.713 176.600 0.026 0.000 0.982 62 E CA 0.772 57.180 56.400 0.014 0.000 0.809 62 E CB 0.035 29.738 29.700 0.005 0.000 0.756 62 E HN 0.154 nan 8.360 nan 0.000 0.459 63 A N 1.767 124.611 122.820 0.040 0.000 1.902 63 A HA -0.218 4.110 4.320 0.012 0.000 0.217 63 A C 2.000 179.662 177.584 0.128 0.000 1.181 63 A CA 1.297 53.372 52.037 0.064 0.000 0.623 63 A CB -0.293 18.738 19.000 0.051 0.000 0.818 63 A HN 0.064 nan 8.150 nan 0.000 0.443 64 E N -0.283 119.994 120.200 0.129 0.000 2.204 64 E HA -0.180 4.177 4.350 0.012 0.000 0.194 64 E C 1.925 178.628 176.600 0.172 0.000 0.989 64 E CA 1.405 57.924 56.400 0.198 0.000 0.824 64 E CB -0.202 29.562 29.700 0.108 0.000 0.756 64 E HN 0.776 nan 8.360 nan 0.000 0.477 65 K N 1.043 121.502 120.400 0.099 0.000 2.025 65 K HA -0.077 4.251 4.320 0.012 0.000 0.207 65 K C 2.235 178.888 176.600 0.089 0.000 1.049 65 K CA 0.848 57.173 56.287 0.064 0.000 0.933 65 K CB -0.143 32.371 32.500 0.025 0.000 0.714 65 K HN 0.022 nan 8.250 nan 0.000 0.438 66 L N 0.048 121.318 121.223 0.078 0.000 2.046 66 L HA -0.138 4.210 4.340 0.012 0.000 0.208 66 L C 2.494 179.530 176.870 0.276 0.000 1.077 66 L CA 0.993 55.860 54.840 0.044 0.000 0.747 66 L CB -0.604 41.361 42.059 -0.156 0.000 0.896 66 L HN 0.220 nan 8.230 nan 0.000 0.432 67 F N 1.512 121.560 119.950 0.164 0.000 2.095 67 F HA -0.265 4.270 4.527 0.013 0.000 0.298 67 F C 2.492 178.501 175.800 0.348 0.000 1.104 67 F CA 1.729 59.903 58.000 0.290 0.000 1.232 67 F CB -0.814 38.341 39.000 0.258 0.000 0.987 67 F HN 0.193 nan 8.300 nan 0.000 0.475 68 N N 0.042 118.892 118.700 0.250 0.000 2.149 68 N HA -0.242 4.506 4.740 0.012 0.000 0.188 68 N C 1.860 177.465 175.510 0.158 0.000 1.019 68 N CA 1.424 54.566 53.050 0.153 0.000 0.857 68 N CB -0.205 38.294 38.487 0.019 0.000 0.997 68 N HN 0.509 nan 8.380 nan 0.000 0.426 69 Q N -0.035 119.857 119.800 0.152 0.000 2.119 69 Q HA -0.115 4.232 4.340 0.012 0.000 0.201 69 Q C 1.214 177.298 176.000 0.140 0.000 0.972 69 Q CA 1.349 57.224 55.803 0.121 0.000 0.847 69 Q CB 0.102 28.900 28.738 0.100 0.000 0.903 69 Q HN 0.397 nan 8.270 nan 0.000 0.433 70 D N -0.461 120.077 120.400 0.230 0.000 2.117 70 D HA -0.119 4.529 4.640 0.012 0.000 0.198 70 D C 1.909 178.343 176.300 0.223 0.000 0.982 70 D CA 0.870 55.001 54.000 0.217 0.000 0.828 70 D CB -0.087 40.919 40.800 0.344 0.000 0.967 70 D HN 0.058 nan 8.370 nan 0.000 0.464 71 V N 1.015 121.074 119.914 0.241 0.000 2.358 71 V HA -0.237 3.891 4.120 0.012 0.000 0.246 71 V C 2.125 178.232 176.094 0.022 0.000 1.047 71 V CA 1.873 64.209 62.300 0.060 0.000 1.035 71 V CB -0.505 31.064 31.823 -0.423 0.000 0.658 71 V HN 0.110 nan 8.190 nan 0.000 0.452 72 D N 0.493 120.923 120.400 0.050 0.000 2.104 72 D HA -0.180 4.468 4.640 0.012 0.000 0.194 72 D C 2.097 178.404 176.300 0.012 0.000 0.994 72 D CA 1.659 55.680 54.000 0.035 0.000 0.830 72 D CB -0.184 40.648 40.800 0.054 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.161 122.993 122.820 0.021 0.000 1.972 73 A HA 0.077 4.405 4.320 0.012 0.000 0.219 73 A C 2.310 179.880 177.584 -0.024 0.000 1.169 73 A CA 1.930 53.964 52.037 -0.006 0.000 0.635 73 A CB -0.888 18.108 19.000 -0.008 0.000 0.810 73 A HN 0.346 nan 8.150 nan 0.000 0.446 74 A N -0.561 122.256 122.820 -0.006 0.000 1.929 74 A HA 0.071 4.399 4.320 0.012 0.000 0.216 74 A C 2.172 179.735 177.584 -0.036 0.000 1.176 74 A CA 1.566 53.600 52.037 -0.005 0.000 0.628 74 A CB -0.735 18.315 19.000 0.083 0.000 0.816 74 A HN 0.353 nan 8.150 nan 0.000 0.444 75 V N 0.065 119.948 119.914 -0.051 0.000 2.343 75 V HA -0.252 3.876 4.120 0.012 0.000 0.247 75 V C 2.532 178.543 176.094 -0.138 0.000 1.051 75 V CA 2.210 64.440 62.300 -0.117 0.000 1.036 75 V CB -0.822 30.937 31.823 -0.107 0.000 0.654 75 V HN 0.527 nan 8.190 nan 0.000 0.451 76 R N 0.296 120.745 120.500 -0.085 0.000 2.189 76 R HA -0.023 4.324 4.340 0.012 0.000 0.223 76 R C 2.355 178.612 176.300 -0.071 0.000 1.092 76 R CA 1.049 57.104 56.100 -0.076 0.000 0.989 76 R CB -0.574 29.698 30.300 -0.046 0.000 0.876 76 R HN 0.591 nan 8.270 nan 0.000 0.457 77 G N 0.988 109.749 108.800 -0.065 0.000 2.394 77 G HA2 -0.175 3.792 3.960 0.012 0.000 0.215 77 G HA3 -0.175 3.792 3.960 0.012 0.000 0.215 77 G C 1.381 176.244 174.900 -0.061 0.000 1.165 77 G CA 0.303 45.371 45.100 -0.053 0.000 0.784 77 G HN 0.112 nan 8.290 nan 0.000 0.535 78 I N 0.714 121.231 120.570 -0.088 0.000 2.076 78 I HA -0.186 3.991 4.170 0.012 0.000 0.237 78 I C 2.712 178.761 176.117 -0.113 0.000 1.059 78 I CA 0.958 62.196 61.300 -0.105 0.000 1.317 78 I CB -0.279 37.617 38.000 -0.174 0.000 1.037 78 I HN 0.083 nan 8.210 nan 0.000 0.398 79 L N 0.343 121.468 121.223 -0.163 0.000 2.129 79 L HA -0.250 4.098 4.340 0.012 0.000 0.212 79 L C 2.704 179.539 176.870 -0.059 0.000 1.087 79 L CA 1.492 56.260 54.840 -0.121 0.000 0.757 79 L CB -0.836 41.147 42.059 -0.127 0.000 0.896 79 L HN 0.405 nan 8.230 nan 0.000 0.434 80 R N 0.426 120.894 120.500 -0.052 0.000 2.161 80 R HA -0.035 4.312 4.340 0.012 0.000 0.213 80 R C 0.904 177.191 176.300 -0.021 0.000 1.055 80 R CA 0.236 56.317 56.100 -0.031 0.000 0.996 80 R CB 0.053 30.334 30.300 -0.031 0.000 0.901 80 R HN 0.268 nan 8.270 nan 0.000 0.456 81 N N 0.566 119.254 118.700 -0.021 0.000 2.472 81 N HA 0.068 4.816 4.740 0.012 0.000 0.277 81 N C 0.244 175.755 175.510 0.001 0.000 1.081 81 N CA 0.447 53.491 53.050 -0.009 0.000 0.973 81 N CB 1.862 40.345 38.487 -0.006 0.000 1.105 81 N HN 0.236 nan 8.380 nan 0.000 0.470 82 A N 4.189 127.011 122.820 0.004 0.000 2.015 82 A HA -0.098 4.229 4.320 0.012 0.000 0.219 82 A C 1.862 179.455 177.584 0.015 0.000 1.163 82 A CA 1.301 53.344 52.037 0.009 0.000 0.646 82 A CB 0.019 19.023 19.000 0.007 0.000 0.806 82 A HN 0.695 nan 8.150 nan 0.000 0.448 83 K N -0.101 120.309 120.400 0.016 0.000 2.067 83 K HA 0.180 4.507 4.320 0.012 0.000 0.203 83 K C 1.733 178.350 176.600 0.029 0.000 1.048 83 K CA 0.915 57.215 56.287 0.022 0.000 0.954 83 K CB -0.384 32.130 32.500 0.025 0.000 0.737 83 K HN 0.448 nan 8.250 nan 0.000 0.444 84 L N 0.989 122.229 121.223 0.029 0.000 2.027 84 L HA -0.120 4.227 4.340 0.012 0.000 0.206 84 L C 2.507 179.418 176.870 0.069 0.000 1.074 84 L CA 1.201 56.066 54.840 0.041 0.000 0.745 84 L CB -0.532 41.539 42.059 0.021 0.000 0.898 84 L HN 0.162 nan 8.230 nan 0.000 0.433 85 K N 0.402 120.831 120.400 0.050 0.000 2.059 85 K HA -0.207 4.120 4.320 0.012 0.000 0.212 85 K C -0.429 176.249 176.600 0.131 0.000 1.050 85 K CA 2.012 58.345 56.287 0.076 0.000 0.927 85 K CB -1.007 31.516 32.500 0.037 0.000 0.714 85 K HN 0.225 nan 8.250 nan 0.000 0.447 86 P HA -0.080 nan 4.420 nan 0.000 0.219 86 P C 1.588 178.938 177.300 0.083 0.000 1.150 86 P CA 0.869 64.015 63.100 0.075 0.000 0.814 86 P CB 0.002 31.729 31.700 0.044 0.000 0.787 87 V N -1.008 118.962 119.914 0.093 0.000 2.323 87 V HA -0.234 3.893 4.120 0.012 0.000 0.244 87 V C 2.502 178.679 176.094 0.137 0.000 1.041 87 V CA 1.561 63.916 62.300 0.092 0.000 1.025 87 V CB -1.482 30.383 31.823 0.070 0.000 0.656 87 V HN -0.004 nan 8.190 nan 0.000 0.451 88 Y N 1.612 121.941 120.300 0.047 0.000 2.145 88 Y HA -0.268 4.294 4.550 0.020 0.000 0.286 88 Y C 2.374 178.304 175.900 0.051 0.000 1.145 88 Y CA 2.073 60.204 58.100 0.053 0.000 1.148 88 Y CB -0.367 38.116 38.460 0.038 0.000 0.981 88 Y HN 0.304 nan 8.280 nan 0.000 0.507 89 D N -0.378 120.121 120.400 0.165 0.000 2.158 89 D HA -0.199 4.449 4.640 0.012 0.000 0.197 89 D C 2.263 178.543 176.300 -0.033 0.000 0.995 89 D CA 1.872 55.907 54.000 0.058 0.000 0.846 89 D CB -0.529 40.326 40.800 0.092 0.000 0.941 89 D HN 0.489 nan 8.370 nan 0.000 0.456 90 S N -0.717 114.987 115.700 0.007 0.000 2.593 90 S HA 0.094 4.571 4.470 0.012 0.000 0.217 90 S C 0.817 175.449 174.600 0.055 0.000 0.966 90 S CA -0.318 57.901 58.200 0.031 0.000 0.914 90 S CB -0.132 63.099 63.200 0.051 0.000 0.776 90 S HN 0.072 nan 8.310 nan 0.000 0.523 91 L N 2.402 123.605 121.223 -0.033 0.000 2.352 91 L HA 0.498 4.845 4.340 0.012 0.000 0.269 91 L C 0.388 177.185 176.870 -0.122 0.000 1.034 91 L CA -1.148 53.678 54.840 -0.024 0.000 0.806 91 L CB 0.814 42.861 42.059 -0.020 0.000 1.244 91 L HN 0.324 nan 8.230 nan 0.000 0.447 92 D N 0.851 121.178 120.400 -0.122 0.000 2.433 92 D HA 0.135 4.782 4.640 0.012 0.000 0.255 92 D C 0.817 177.020 176.300 -0.162 0.000 1.226 92 D CA -0.258 53.659 54.000 -0.137 0.000 1.015 92 D CB 1.301 42.016 40.800 -0.142 0.000 1.091 92 D HN 0.550 nan 8.370 nan 0.000 0.527 93 A N 0.099 122.845 122.820 -0.122 0.000 1.940 93 A HA -0.109 4.218 4.320 0.012 0.000 0.219 93 A C 2.336 179.865 177.584 -0.091 0.000 1.176 93 A CA 1.658 53.652 52.037 -0.073 0.000 0.631 93 A CB -0.874 18.122 19.000 -0.007 0.000 0.814 93 A HN 0.413 nan 8.150 nan 0.000 0.446 94 V N -0.389 119.395 119.914 -0.216 0.000 2.302 94 V HA -0.192 3.935 4.120 0.012 0.000 0.243 94 V C 2.550 178.369 176.094 -0.457 0.000 1.036 94 V CA 1.978 63.988 62.300 -0.483 0.000 1.020 94 V CB -0.829 30.531 31.823 -0.771 0.000 0.657 94 V HN 0.496 nan 8.190 nan 0.000 0.453 95 R N 0.405 120.697 120.500 -0.346 0.000 2.096 95 R HA -0.098 4.249 4.340 0.012 0.000 0.235 95 R C 2.390 178.632 176.300 -0.096 0.000 1.127 95 R CA 1.403 57.362 56.100 -0.235 0.000 0.968 95 R CB -0.593 29.604 30.300 -0.172 0.000 0.861 95 R HN 0.531 nan 8.270 nan 0.000 0.440 96 A N 1.067 123.839 122.820 -0.080 0.000 2.019 96 A HA -0.090 4.237 4.320 0.012 0.000 0.219 96 A C 2.293 179.906 177.584 0.047 0.000 1.164 96 A CA 1.569 53.616 52.037 0.016 0.000 0.644 96 A CB -0.434 18.502 19.000 -0.105 0.000 0.805 96 A HN 0.399 nan 8.150 nan 0.000 0.449 97 A N -0.182 122.610 122.820 -0.046 0.000 1.930 97 A HA 0.233 4.561 4.320 0.012 0.000 0.217 97 A C 2.450 179.960 177.584 -0.123 0.000 1.175 97 A CA 1.729 53.746 52.037 -0.034 0.000 0.627 97 A CB -0.837 18.208 19.000 0.075 0.000 0.815 97 A HN 0.964 nan 8.150 nan 0.000 0.443 98 A N -0.383 122.253 122.820 -0.306 0.000 1.902 98 A HA -0.029 4.298 4.320 0.012 0.000 0.217 98 A C 2.124 179.523 177.584 -0.308 0.000 1.181 98 A CA 1.673 53.374 52.037 -0.559 0.000 0.623 98 A CB -0.593 17.617 19.000 -1.318 0.000 0.818 98 A HN 0.640 nan 8.150 nan 0.000 0.443 99 L N -0.044 121.170 121.223 -0.014 0.000 2.046 99 L HA -0.102 4.246 4.340 0.012 0.000 0.208 99 L C 2.208 179.131 176.870 0.088 0.000 1.077 99 L CA 1.783 56.753 54.840 0.217 0.000 0.747 99 L CB -0.391 41.853 42.059 0.308 0.000 0.896 99 L HN 0.430 nan 8.230 nan 0.000 0.432 100 I N -0.289 120.322 120.570 0.067 0.000 2.226 100 I HA -0.287 3.890 4.170 0.012 0.000 0.245 100 I C 2.399 178.557 176.117 0.067 0.000 1.100 100 I CA 1.271 62.603 61.300 0.054 0.000 1.374 100 I CB -0.751 37.262 38.000 0.021 0.000 1.057 100 I HN 0.431 nan 8.210 nan 0.000 0.413 101 N N 1.498 120.207 118.700 0.016 0.000 2.036 101 N HA -0.230 4.518 4.740 0.012 0.000 0.195 101 N C 1.953 177.537 175.510 0.122 0.000 1.037 101 N CA 1.992 55.068 53.050 0.043 0.000 0.855 101 N CB -0.167 38.323 38.487 0.005 0.000 1.033 101 N HN 0.281 nan 8.380 nan 0.000 0.423 102 M N 0.043 119.664 119.600 0.035 0.000 2.080 102 M HA -0.164 4.324 4.480 0.012 0.000 0.260 102 M C 2.279 178.553 176.300 -0.043 0.000 1.068 102 M CA 1.311 56.563 55.300 -0.081 0.000 1.109 102 M CB -0.335 32.108 32.600 -0.262 0.000 1.342 102 M HN -0.024 nan 8.290 nan 0.000 0.405 103 V N -0.088 119.825 119.914 -0.002 0.000 2.332 103 V HA -0.282 3.845 4.120 0.012 0.000 0.248 103 V C 2.121 178.250 176.094 0.059 0.000 1.055 103 V CA 1.931 64.236 62.300 0.009 0.000 1.038 103 V CB -0.821 31.010 31.823 0.013 0.000 0.651 103 V HN 0.357 nan 8.190 nan 0.000 0.450 104 F N 0.692 120.635 119.950 -0.013 0.000 2.095 104 F HA -0.258 4.276 4.527 0.012 0.000 0.298 104 F C 2.625 178.451 175.800 0.042 0.000 1.104 104 F CA 2.458 60.471 58.000 0.022 0.000 1.232 104 F CB -0.300 38.726 39.000 0.043 0.000 0.987 104 F HN 0.151 nan 8.300 nan 0.000 0.475 105 Q N 0.036 120.042 119.800 0.343 0.000 2.049 105 Q HA -0.181 4.167 4.340 0.012 0.000 0.198 105 Q C 1.895 177.964 176.000 0.115 0.000 0.971 105 Q CA 2.060 58.020 55.803 0.262 0.000 0.833 105 Q CB -0.116 28.797 28.738 0.293 0.000 0.896 105 Q HN 0.623 nan 8.270 nan 0.000 0.434 106 M N -2.513 117.115 119.600 0.046 0.000 2.313 106 M HA 0.424 4.911 4.480 0.012 0.000 0.273 106 M C 0.319 176.618 176.300 -0.002 0.000 1.049 106 M CA 0.470 55.788 55.300 0.029 0.000 1.004 106 M CB 1.505 34.134 32.600 0.049 0.000 1.461 106 M HN 0.107 nan 8.290 nan 0.000 0.514 107 G N 2.210 110.992 108.800 -0.031 0.000 2.692 107 G HA2 -0.196 3.772 3.960 0.012 0.000 0.686 107 G HA3 -0.196 3.772 3.960 0.012 0.000 0.686 107 G C -0.037 174.849 174.900 -0.023 0.000 1.243 107 G CA 0.033 45.109 45.100 -0.040 0.000 0.782 107 G HN 0.574 nan 8.290 nan 0.000 0.625 108 E N -0.152 120.032 120.200 -0.026 0.000 2.070 108 E HA -0.183 4.175 4.350 0.012 0.000 0.197 108 E C 2.298 178.900 176.600 0.003 0.000 1.004 108 E CA 2.213 58.603 56.400 -0.016 0.000 0.805 108 E CB -0.223 29.463 29.700 -0.023 0.000 0.744 108 E HN 0.591 nan 8.360 nan 0.000 0.451 109 T N -0.217 114.339 114.554 0.004 0.000 2.821 109 T HA -0.064 4.293 4.350 0.012 0.000 0.267 109 T C 1.604 176.331 174.700 0.045 0.000 1.046 109 T CA 1.180 63.291 62.100 0.017 0.000 1.139 109 T CB -0.455 68.417 68.868 0.006 0.000 0.871 109 T HN 0.441 nan 8.240 nan 0.000 0.454 110 G N 0.800 109.631 108.800 0.053 0.000 2.404 110 G HA2 -0.145 3.822 3.960 0.012 0.000 0.215 110 G HA3 -0.145 3.822 3.960 0.012 0.000 0.215 110 G C 1.657 176.680 174.900 0.206 0.000 1.174 110 G CA 0.823 45.989 45.100 0.110 0.000 0.780 110 G HN 0.444 nan 8.290 nan 0.000 0.537 111 V N 1.501 121.470 119.914 0.092 0.000 2.548 111 V HA -0.012 4.115 4.120 0.012 0.000 0.249 111 V C 3.162 179.350 176.094 0.157 0.000 1.055 111 V CA 1.562 63.881 62.300 0.031 0.000 1.065 111 V CB -0.607 31.138 31.823 -0.131 0.000 0.681 111 V HN 0.435 nan 8.190 nan 0.000 0.462 112 A N 0.597 123.480 122.820 0.105 0.000 2.248 112 A HA 0.054 4.381 4.320 0.012 0.000 0.210 112 A C 2.194 179.846 177.584 0.113 0.000 1.174 112 A CA 1.298 53.389 52.037 0.090 0.000 0.750 112 A CB -0.720 18.307 19.000 0.045 0.000 0.780 112 A HN 0.535 nan 8.150 nan 0.000 0.478 113 G N -1.406 107.494 108.800 0.167 0.000 2.551 113 G HA2 0.126 4.093 3.960 0.012 0.000 0.216 113 G HA3 0.126 4.093 3.960 0.012 0.000 0.216 113 G C 0.436 175.332 174.900 -0.008 0.000 1.137 113 G CA -0.044 45.085 45.100 0.049 0.000 0.798 113 G HN 0.405 nan 8.290 nan 0.000 0.536 114 F N 3.115 123.048 119.950 -0.029 0.000 2.727 114 F HA 0.132 4.667 4.527 0.013 0.000 0.349 114 F C 2.377 178.157 175.800 -0.032 0.000 1.172 114 F CA 0.094 58.076 58.000 -0.029 0.000 1.355 114 F CB -0.929 38.040 39.000 -0.052 0.000 1.546 114 F HN 0.077 nan 8.300 nan 0.000 0.596 115 T N -2.546 112.053 114.554 0.074 0.000 2.653 115 T HA -0.313 4.044 4.350 0.012 0.000 0.268 115 T C 1.923 176.639 174.700 0.028 0.000 1.035 115 T CA 1.996 64.119 62.100 0.038 0.000 1.154 115 T CB -0.157 68.716 68.868 0.008 0.000 0.862 115 T HN 0.261 nan 8.240 nan 0.000 0.441 116 N N 1.133 119.847 118.700 0.023 0.000 2.207 116 N HA 0.098 4.846 4.740 0.012 0.000 0.182 116 N C 2.326 177.846 175.510 0.017 0.000 1.020 116 N CA 1.246 54.302 53.050 0.010 0.000 0.858 116 N CB -0.682 37.805 38.487 -0.001 0.000 0.991 116 N HN 0.448 nan 8.380 nan 0.000 0.427 117 S N 1.193 116.929 115.700 0.061 0.000 2.382 117 S HA 0.015 4.493 4.470 0.012 0.000 0.228 117 S C 2.064 176.655 174.600 -0.014 0.000 1.027 117 S CA 0.667 58.898 58.200 0.053 0.000 0.991 117 S CB -0.249 63.046 63.200 0.158 0.000 0.823 117 S HN 0.232 nan 8.310 nan 0.000 0.469 118 L N 0.768 121.996 121.223 0.009 0.000 2.093 118 L HA -0.054 4.294 4.340 0.012 0.000 0.208 118 L C 2.825 179.670 176.870 -0.043 0.000 1.085 118 L CA 1.053 55.875 54.840 -0.031 0.000 0.755 118 L CB -0.378 41.687 42.059 0.011 0.000 0.904 118 L HN 0.205 nan 8.230 nan 0.000 0.435 119 R N -0.123 120.358 120.500 -0.031 0.000 2.073 119 R HA -0.161 4.187 4.340 0.012 0.000 0.234 119 R C 2.316 178.568 176.300 -0.081 0.000 1.134 119 R CA 1.695 57.769 56.100 -0.045 0.000 0.952 119 R CB -0.272 30.008 30.300 -0.034 0.000 0.850 119 R HN 0.343 nan 8.270 nan 0.000 0.433 120 M N 0.293 119.841 119.600 -0.087 0.000 2.117 120 M HA -0.196 4.292 4.480 0.012 0.000 0.262 120 M C 2.294 178.475 176.300 -0.199 0.000 1.065 120 M CA 1.607 56.828 55.300 -0.132 0.000 1.114 120 M CB -0.265 32.274 32.600 -0.101 0.000 1.361 120 M HN 0.124 nan 8.290 nan 0.000 0.408 121 L N -0.282 120.851 121.223 -0.150 0.000 2.017 121 L HA -0.252 4.095 4.340 0.012 0.000 0.208 121 L C 2.702 179.501 176.870 -0.118 0.000 1.073 121 L CA 1.583 56.356 54.840 -0.110 0.000 0.745 121 L CB -0.746 41.247 42.059 -0.111 0.000 0.894 121 L HN 0.423 nan 8.230 nan 0.000 0.432 122 Q N -0.066 119.683 119.800 -0.086 0.000 2.226 122 Q HA -0.241 4.106 4.340 0.012 0.000 0.204 122 Q C 2.010 177.932 176.000 -0.129 0.000 0.975 122 Q CA 1.390 57.158 55.803 -0.057 0.000 0.866 122 Q CB 0.044 28.764 28.738 -0.030 0.000 0.915 122 Q HN 0.560 nan 8.270 nan 0.000 0.440 123 Q N -0.160 119.521 119.800 -0.198 0.000 2.451 123 Q HA 0.004 4.352 4.340 0.012 0.000 0.206 123 Q C -0.216 175.545 176.000 -0.398 0.000 0.947 123 Q CA 0.419 56.085 55.803 -0.228 0.000 0.937 123 Q CB 0.436 29.063 28.738 -0.185 0.000 1.025 123 Q HN 0.258 nan 8.270 nan 0.000 0.511 124 K N -0.134 119.844 120.400 -0.703 0.000 3.299 124 K HA -0.150 4.178 4.320 0.012 0.000 0.284 124 K C -0.653 175.071 176.600 -1.461 0.000 1.235 124 K CA 0.295 55.720 56.287 -1.437 0.000 0.833 124 K CB -1.004 31.036 32.500 -0.767 0.000 1.330 124 K HN 0.131 nan 8.250 nan 0.000 0.510 125 R N 0.330 120.264 120.500 -0.942 0.000 3.436 125 R HA 0.115 4.462 4.340 0.012 0.000 0.247 125 R C 0.572 176.665 176.300 -0.346 0.000 1.434 125 R CA -0.401 55.370 56.100 -0.549 0.000 1.543 125 R CB -0.182 29.946 30.300 -0.287 0.000 1.289 125 R HN 0.268 nan 8.270 nan 0.000 0.664 126 W N 0.578 121.867 121.300 -0.019 0.000 2.318 126 W HA -0.216 4.442 4.660 -0.003 0.000 0.313 126 W C 1.477 178.000 176.519 0.006 0.000 1.221 126 W CA 0.427 57.769 57.345 -0.005 0.000 1.266 126 W CB -0.208 29.263 29.460 0.018 0.000 1.150 126 W HN 0.363 nan 8.180 nan 0.000 0.496 127 D N 0.848 121.357 120.400 0.180 0.000 2.088 127 D HA -0.212 4.435 4.640 0.012 0.000 0.191 127 D C 2.115 178.455 176.300 0.067 0.000 0.992 127 D CA 2.158 56.224 54.000 0.111 0.000 0.831 127 D CB -0.543 40.298 40.800 0.069 0.000 0.973 127 D HN 0.378 nan 8.370 nan 0.000 0.447 128 E N 1.515 121.728 120.200 0.022 0.000 2.058 128 E HA -0.189 4.168 4.350 0.012 0.000 0.194 128 E C 2.214 178.822 176.600 0.014 0.000 0.997 128 E CA 1.231 57.632 56.400 0.003 0.000 0.801 128 E CB -0.414 29.268 29.700 -0.030 0.000 0.746 128 E HN 0.182 nan 8.360 nan 0.000 0.450 129 A N 2.352 125.179 122.820 0.013 0.000 1.883 129 A HA -0.101 4.226 4.320 0.012 0.000 0.217 129 A C 2.615 180.238 177.584 0.065 0.000 1.186 129 A CA 2.589 54.636 52.037 0.017 0.000 0.624 129 A CB -0.950 18.042 19.000 -0.013 0.000 0.822 129 A HN 0.404 nan 8.150 nan 0.000 0.444 130 A N -0.867 122.019 122.820 0.111 0.000 1.908 130 A HA -0.065 4.263 4.320 0.012 0.000 0.218 130 A C 2.296 179.925 177.584 0.075 0.000 1.181 130 A CA 1.943 54.064 52.037 0.139 0.000 0.627 130 A CB -1.061 18.030 19.000 0.153 0.000 0.818 130 A HN 0.446 nan 8.150 nan 0.000 0.445 131 V N 0.805 120.746 119.914 0.046 0.000 2.295 131 V HA -0.271 3.856 4.120 0.012 0.000 0.246 131 V C 2.455 178.549 176.094 0.001 0.000 1.049 131 V CA 2.239 64.544 62.300 0.008 0.000 1.024 131 V CB -0.800 31.029 31.823 0.010 0.000 0.648 131 V HN 0.724 nan 8.190 nan 0.000 0.447 132 N N -0.173 118.544 118.700 0.027 0.000 2.120 132 N HA -0.150 4.597 4.740 0.012 0.000 0.188 132 N C 1.834 177.394 175.510 0.084 0.000 1.024 132 N CA 1.524 54.600 53.050 0.042 0.000 0.852 132 N CB -0.067 38.447 38.487 0.045 0.000 1.003 132 N HN 0.414 nan 8.380 nan 0.000 0.424 133 L N 0.593 121.893 121.223 0.130 0.000 2.141 133 L HA -0.055 4.292 4.340 0.012 0.000 0.209 133 L C 2.415 179.348 176.870 0.105 0.000 1.094 133 L CA 0.905 55.900 54.840 0.258 0.000 0.763 133 L CB -0.310 41.978 42.059 0.383 0.000 0.908 133 L HN 0.130 nan 8.230 nan 0.000 0.437 134 A N -0.420 122.284 122.820 -0.194 0.000 2.168 134 A HA -0.118 4.210 4.320 0.012 0.000 0.215 134 A C 2.119 179.333 177.584 -0.616 0.000 1.152 134 A CA 0.991 52.511 52.037 -0.861 0.000 0.716 134 A CB -0.263 18.282 19.000 -0.758 0.000 0.794 134 A HN 0.277 nan 8.150 nan 0.000 0.465 135 K N 0.730 121.016 120.400 -0.190 0.000 2.444 135 K HA 0.041 4.369 4.320 0.012 0.000 0.193 135 K C 0.779 177.410 176.600 0.052 0.000 1.024 135 K CA 0.469 56.721 56.287 -0.059 0.000 1.077 135 K CB 0.144 32.633 32.500 -0.019 0.000 0.833 135 K HN 0.599 nan 8.250 nan 0.000 0.517 136 S N -0.188 115.605 115.700 0.155 0.000 2.614 136 S HA 0.136 4.614 4.470 0.012 0.000 0.265 136 S C 1.022 175.798 174.600 0.293 0.000 1.303 136 S CA -0.708 57.658 58.200 0.277 0.000 1.000 136 S CB 1.761 65.294 63.200 0.554 0.000 0.935 136 S HN 0.204 nan 8.310 nan 0.000 0.551 137 R N 0.103 120.756 120.500 0.254 0.000 2.090 137 R HA -0.034 4.314 4.340 0.012 0.000 0.228 137 R C 2.040 178.515 176.300 0.291 0.000 1.110 137 R CA 1.462 57.692 56.100 0.216 0.000 0.973 137 R CB -0.746 29.645 30.300 0.151 0.000 0.869 137 R HN 0.865 nan 8.270 nan 0.000 0.440 138 W N 0.405 121.850 121.300 0.242 0.000 2.318 138 W HA -0.293 4.374 4.660 0.012 0.000 0.313 138 W C 1.670 178.316 176.519 0.211 0.000 1.221 138 W CA 1.775 59.274 57.345 0.257 0.000 1.266 138 W CB -0.940 28.756 29.460 0.395 0.000 1.150 138 W HN 0.229 nan 8.180 nan 0.000 0.496 139 Y N 1.634 121.827 120.300 -0.178 0.000 2.274 139 Y HA -0.224 4.333 4.550 0.012 0.000 0.290 139 Y C 1.962 177.718 175.900 -0.240 0.000 1.145 139 Y CA 2.675 60.510 58.100 -0.442 0.000 1.203 139 Y CB -0.790 37.574 38.460 -0.160 0.000 0.984 139 Y HN 0.130 nan 8.280 nan 0.000 0.533 140 N N -0.951 117.744 118.700 -0.008 0.000 2.376 140 N HA -0.097 4.650 4.740 0.012 0.000 0.177 140 N C 1.555 177.001 175.510 -0.107 0.000 1.024 140 N CA 0.752 53.777 53.050 -0.042 0.000 0.893 140 N CB 0.003 38.540 38.487 0.083 0.000 0.980 140 N HN 0.501 nan 8.380 nan 0.000 0.439 141 Q N 0.025 119.777 119.800 -0.080 0.000 2.083 141 Q HA -0.026 4.321 4.340 0.012 0.000 0.198 141 Q C 0.394 176.316 176.000 -0.129 0.000 0.969 141 Q CA 1.190 56.959 55.803 -0.056 0.000 0.838 141 Q CB 0.096 28.855 28.738 0.035 0.000 0.900 141 Q HN 0.292 nan 8.270 nan 0.000 0.436 142 T N -2.456 111.947 114.554 -0.252 0.000 3.317 142 T HA 0.315 4.673 4.350 0.012 0.000 0.361 142 T C -2.623 171.784 174.700 -0.487 0.000 1.499 142 T CA -1.891 60.043 62.100 -0.277 0.000 1.529 142 T CB 1.196 69.969 68.868 -0.158 0.000 0.997 142 T HN -0.160 nan 8.240 nan 0.000 0.624 143 P HA -0.070 nan 4.420 nan 0.000 0.217 143 P C 1.410 178.419 177.300 -0.485 0.000 1.150 143 P CA 0.993 63.673 63.100 -0.699 0.000 0.832 143 P CB 0.175 31.576 31.700 -0.498 0.000 0.787 144 N N -0.338 118.190 118.700 -0.288 0.000 2.080 144 N HA -0.137 4.611 4.740 0.012 0.000 0.189 144 N C 1.896 177.301 175.510 -0.176 0.000 1.036 144 N CA 1.091 54.025 53.050 -0.194 0.000 0.846 144 N CB -0.850 37.556 38.487 -0.135 0.000 1.015 144 N HN 0.145 nan 8.380 nan 0.000 0.423 145 R N 1.093 121.503 120.500 -0.151 0.000 2.073 145 R HA -0.011 4.336 4.340 0.012 0.000 0.234 145 R C 2.107 178.372 176.300 -0.059 0.000 1.134 145 R CA 1.590 57.655 56.100 -0.059 0.000 0.952 145 R CB -0.390 29.912 30.300 0.004 0.000 0.850 145 R HN 0.167 nan 8.270 nan 0.000 0.433 146 A N 1.159 123.817 122.820 -0.270 0.000 1.917 146 A HA -0.221 4.107 4.320 0.012 0.000 0.219 146 A C 2.032 179.564 177.584 -0.087 0.000 1.182 146 A CA 1.954 53.721 52.037 -0.450 0.000 0.633 146 A CB -0.458 17.839 19.000 -1.172 0.000 0.819 146 A HN 0.448 nan 8.150 nan 0.000 0.448 147 K N -0.812 119.533 120.400 -0.092 0.000 2.026 147 K HA -0.116 4.212 4.320 0.012 0.000 0.208 147 K C 2.353 178.968 176.600 0.025 0.000 1.048 147 K CA 1.459 57.776 56.287 0.050 0.000 0.929 147 K CB -0.207 32.290 32.500 -0.005 0.000 0.713 147 K HN 0.390 nan 8.250 nan 0.000 0.439 148 R N 0.552 121.015 120.500 -0.062 0.000 2.083 148 R HA -0.121 4.226 4.340 0.012 0.000 0.237 148 R C 2.333 178.668 176.300 0.058 0.000 1.137 148 R CA 1.394 57.410 56.100 -0.140 0.000 0.951 148 R CB -0.487 29.543 30.300 -0.450 0.000 0.851 148 R HN 0.020 nan 8.270 nan 0.000 0.434 149 V N 1.318 121.325 119.914 0.155 0.000 2.295 149 V HA -0.247 3.880 4.120 0.012 0.000 0.246 149 V C 2.246 178.423 176.094 0.137 0.000 1.049 149 V CA 1.781 64.189 62.300 0.180 0.000 1.024 149 V CB -0.388 31.623 31.823 0.313 0.000 0.648 149 V HN 0.277 nan 8.190 nan 0.000 0.447 150 I N 0.087 120.833 120.570 0.293 0.000 2.226 150 I HA -0.245 3.932 4.170 0.012 0.000 0.245 150 I C 2.537 178.793 176.117 0.231 0.000 1.100 150 I CA 1.915 63.432 61.300 0.361 0.000 1.374 150 I CB -0.719 37.480 38.000 0.331 0.000 1.057 150 I HN 0.322 nan 8.210 nan 0.000 0.413 151 T N -0.120 114.510 114.554 0.128 0.000 2.746 151 T HA -0.172 4.186 4.350 0.012 0.000 0.267 151 T C 1.901 176.609 174.700 0.014 0.000 1.039 151 T CA 2.016 64.157 62.100 0.067 0.000 1.142 151 T CB -0.468 68.419 68.868 0.031 0.000 0.866 151 T HN 0.375 nan 8.240 nan 0.000 0.444 152 T N 1.813 116.352 114.554 -0.025 0.000 2.720 152 T HA -0.059 4.298 4.350 0.012 0.000 0.268 152 T C 1.562 176.142 174.700 -0.200 0.000 1.037 152 T CA 0.974 62.971 62.100 -0.172 0.000 1.144 152 T CB -0.485 68.236 68.868 -0.245 0.000 0.864 152 T HN 0.220 nan 8.240 nan 0.000 0.444 153 F N 1.381 121.284 119.950 -0.077 0.000 2.134 153 F HA 0.041 4.573 4.527 0.009 0.000 0.299 153 F C 2.595 178.308 175.800 -0.144 0.000 1.097 153 F CA 0.640 58.584 58.000 -0.094 0.000 1.264 153 F CB -0.433 38.599 39.000 0.055 0.000 1.001 153 F HN -0.014 nan 8.300 nan 0.000 0.479 154 R N -0.106 120.487 120.500 0.156 0.000 2.062 154 R HA -0.127 4.220 4.340 0.012 0.000 0.231 154 R C 2.379 178.637 176.300 -0.071 0.000 1.136 154 R CA 2.148 58.313 56.100 0.108 0.000 0.948 154 R CB -0.769 29.608 30.300 0.128 0.000 0.845 154 R HN 0.416 nan 8.270 nan 0.000 0.430 155 T N -3.372 111.125 114.554 -0.095 0.000 2.896 155 T HA 0.039 4.396 4.350 0.012 0.000 0.263 155 T C 1.387 175.939 174.700 -0.247 0.000 1.050 155 T CA 1.135 63.154 62.100 -0.134 0.000 1.140 155 T CB -0.076 68.745 68.868 -0.079 0.000 0.877 155 T HN 0.450 nan 8.240 nan 0.000 0.457 156 G N 1.577 110.175 108.800 -0.335 0.000 2.147 156 G HA2 -0.171 3.797 3.960 0.012 0.000 0.244 156 G HA3 -0.171 3.797 3.960 0.012 0.000 0.244 156 G C 0.219 174.880 174.900 -0.399 0.000 1.005 156 G CA 0.795 45.644 45.100 -0.418 0.000 0.713 156 G HN 1.344 nan 8.290 nan 0.000 0.515 157 T N -4.589 109.743 114.554 -0.371 0.000 2.887 157 T HA 0.582 4.939 4.350 0.012 0.000 0.292 157 T C 0.396 174.896 174.700 -0.334 0.000 1.087 157 T CA -0.492 61.416 62.100 -0.320 0.000 1.009 157 T CB 1.345 70.147 68.868 -0.110 0.000 1.203 157 T HN 0.312 nan 8.240 nan 0.000 0.518 158 W N 0.468 121.777 121.300 0.015 0.000 3.388 158 W HA 0.203 4.872 4.660 0.014 0.000 0.324 158 W C 0.988 177.574 176.519 0.111 0.000 1.250 158 W CA -0.549 56.839 57.345 0.071 0.000 1.809 158 W CB 0.083 29.563 29.460 0.032 0.000 1.083 158 W HN 0.748 nan 8.180 nan 0.000 0.685 159 D N 1.032 121.564 120.400 0.220 0.000 2.133 159 D HA -0.281 4.367 4.640 0.012 0.000 0.192 159 D C 2.209 178.581 176.300 0.120 0.000 1.001 159 D CA 1.999 56.087 54.000 0.145 0.000 0.844 159 D CB -0.940 39.905 40.800 0.075 0.000 0.944 159 D HN 0.214 nan 8.370 nan 0.000 0.447 160 A N -0.333 122.542 122.820 0.093 0.000 2.070 160 A HA -0.178 4.149 4.320 0.012 0.000 0.220 160 A C 1.631 179.105 177.584 -0.183 0.000 1.159 160 A CA 1.048 53.045 52.037 -0.067 0.000 0.656 160 A CB -0.713 18.200 19.000 -0.144 0.000 0.800 160 A HN 0.313 nan 8.150 nan 0.000 0.453 161 Y N -1.019 119.354 120.300 0.122 0.000 2.458 161 Y HA 0.161 4.718 4.550 0.012 0.000 0.254 161 Y C 2.186 178.126 175.900 0.066 0.000 1.120 161 Y CA 0.580 58.744 58.100 0.107 0.000 1.282 161 Y CB 0.377 38.943 38.460 0.177 0.000 1.109 161 Y HN 0.193 nan 8.280 nan 0.000 0.526 162 K N 0.262 120.779 120.400 0.195 0.000 2.166 162 K HA 0.052 4.379 4.320 0.012 0.000 0.201 162 K C -0.047 176.589 176.600 0.060 0.000 1.052 162 K CA 0.541 56.897 56.287 0.115 0.000 0.969 162 K CB -0.048 32.523 32.500 0.117 0.000 0.761 162 K HN 0.230 nan 8.250 nan 0.000 0.459 163 N N 1.521 120.246 118.700 0.041 0.000 2.558 163 N HA 0.255 5.003 4.740 0.012 0.000 0.233 163 N C -1.092 174.413 175.510 -0.008 0.000 1.038 163 N CA -0.158 52.900 53.050 0.014 0.000 0.934 163 N CB 0.651 39.144 38.487 0.010 0.000 1.175 163 N HN -0.018 nan 8.380 nan 0.000 0.512 164 L N 0.000 121.219 121.223 -0.006 0.000 2.949 164 L HA 0.000 4.347 4.340 0.012 0.000 0.249 164 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 164 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502