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 3dmv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI 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 0.000 175.735 176.300 -0.941 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.870 0.000 0.988 1 M CB 0.000 31.745 32.600 -1.425 0.000 1.302 2 N N 1.886 120.102 118.700 -0.807 0.000 3.106 2 N HA 0.460 5.199 4.740 -0.001 0.000 0.253 2 N C -0.146 175.187 175.510 -0.294 0.000 1.506 2 N CA -0.670 52.139 53.050 -0.401 0.000 0.876 2 N CB 0.190 38.630 38.487 -0.079 0.000 1.452 2 N HN 0.543 nan 8.380 nan 0.000 0.542 3 I N -0.298 120.229 120.570 -0.073 0.000 2.264 3 I HA 0.011 4.180 4.170 -0.001 0.000 0.248 3 I C 1.087 177.057 176.117 -0.245 0.000 1.111 3 I CA 1.391 62.593 61.300 -0.162 0.000 1.382 3 I CB -0.555 37.306 38.000 -0.233 0.000 1.060 3 I HN 0.593 nan 8.210 nan 0.000 0.418 4 F N 1.012 120.901 119.950 -0.100 0.000 2.084 4 F HA -0.156 4.370 4.527 -0.001 0.000 0.296 4 F C 2.525 178.379 175.800 0.090 0.000 1.111 4 F CA 1.893 59.905 58.000 0.021 0.000 1.224 4 F CB -0.798 38.191 39.000 -0.017 0.000 0.991 4 F HN 0.096 nan 8.300 nan 0.000 0.471 5 E N -0.149 120.114 120.200 0.105 0.000 2.110 5 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 5 E C 2.207 178.742 176.600 -0.108 0.000 0.988 5 E CA 1.248 57.631 56.400 -0.027 0.000 0.804 5 E CB -0.284 29.331 29.700 -0.142 0.000 0.745 5 E HN 0.422 nan 8.360 nan 0.000 0.458 6 M N 0.684 120.137 119.600 -0.245 0.000 2.067 6 M HA -0.198 4.281 4.480 -0.001 0.000 0.260 6 M C 2.153 178.363 176.300 -0.151 0.000 1.069 6 M CA 1.577 56.648 55.300 -0.381 0.000 1.117 6 M CB -0.023 32.287 32.600 -0.483 0.000 1.334 6 M HN 0.133 nan 8.290 nan 0.000 0.407 7 L N -0.346 120.814 121.223 -0.106 0.000 2.141 7 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 7 L C 2.606 179.396 176.870 -0.134 0.000 1.094 7 L CA 0.850 55.617 54.840 -0.121 0.000 0.763 7 L CB -0.568 41.357 42.059 -0.224 0.000 0.908 7 L HN 0.328 nan 8.230 nan 0.000 0.437 8 R N 0.970 121.410 120.500 -0.100 0.000 2.081 8 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 8 R C 1.981 178.235 176.300 -0.076 0.000 1.131 8 R CA 1.717 57.713 56.100 -0.172 0.000 0.960 8 R CB -0.622 29.627 30.300 -0.086 0.000 0.856 8 R HN 0.274 nan 8.270 nan 0.000 0.436 9 I N 0.462 121.031 120.570 -0.002 0.000 2.179 9 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 9 I C 1.483 177.643 176.117 0.072 0.000 1.088 9 I CA 1.694 63.031 61.300 0.062 0.000 1.357 9 I CB -0.319 37.790 38.000 0.182 0.000 1.051 9 I HN 0.190 nan 8.210 nan 0.000 0.409 10 D N 0.248 120.713 120.400 0.108 0.000 2.183 10 D HA -0.116 4.523 4.640 -0.001 0.000 0.203 10 D C 2.029 178.374 176.300 0.075 0.000 0.969 10 D CA 1.019 55.091 54.000 0.119 0.000 0.842 10 D CB -0.020 40.885 40.800 0.176 0.000 0.957 10 D HN 0.354 nan 8.370 nan 0.000 0.484 11 E N -0.115 120.101 120.200 0.027 0.000 2.389 11 E HA 0.232 4.581 4.350 -0.001 0.000 0.199 11 E C 1.340 177.941 176.600 0.002 0.000 0.978 11 E CA 0.408 56.841 56.400 0.055 0.000 0.912 11 E CB 0.916 30.657 29.700 0.067 0.000 0.907 11 E HN 0.168 nan 8.360 nan 0.000 0.494 12 G N 1.745 110.511 108.800 -0.056 0.000 2.750 12 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.228 12 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.228 12 G C -0.868 173.966 174.900 -0.111 0.000 1.367 12 G CA -0.083 44.963 45.100 -0.089 0.000 0.871 12 G HN 0.194 nan 8.290 nan 0.000 0.560 13 L N -0.300 120.855 121.223 -0.113 0.000 2.476 13 L HA 0.867 5.206 4.340 -0.001 0.000 0.269 13 L C -0.210 176.605 176.870 -0.092 0.000 0.965 13 L CA -0.592 54.197 54.840 -0.085 0.000 0.845 13 L CB 1.748 43.762 42.059 -0.075 0.000 1.259 13 L HN 0.817 nan 8.230 nan 0.000 0.403 14 R N 5.149 125.614 120.500 -0.058 0.000 2.575 14 R HA 0.511 4.850 4.340 -0.001 0.000 0.293 14 R C -0.011 176.343 176.300 0.089 0.000 0.983 14 R CA -0.686 55.382 56.100 -0.054 0.000 0.887 14 R CB 1.930 32.059 30.300 -0.284 0.000 1.184 14 R HN 0.720 nan 8.270 nan 0.000 0.445 15 L N 0.930 122.193 121.223 0.066 0.000 2.607 15 L HA 0.240 4.579 4.340 -0.001 0.000 0.228 15 L C 0.718 177.645 176.870 0.095 0.000 1.123 15 L CA 0.472 55.358 54.840 0.078 0.000 0.890 15 L CB 0.004 42.088 42.059 0.043 0.000 1.103 15 L HN 0.270 nan 8.230 nan 0.000 0.468 16 K N 1.190 121.664 120.400 0.123 0.000 2.259 16 K HA 0.432 4.752 4.320 -0.001 0.000 0.249 16 K C -0.354 176.375 176.600 0.215 0.000 0.942 16 K CA -0.922 55.442 56.287 0.127 0.000 0.816 16 K CB 2.228 34.785 32.500 0.094 0.000 1.155 16 K HN -0.123 nan 8.250 nan 0.000 0.428 17 I N 4.852 125.514 120.570 0.153 0.000 2.826 17 I HA -0.169 4.000 4.170 -0.001 0.000 0.295 17 I C 0.090 176.364 176.117 0.262 0.000 1.213 17 I CA 0.671 62.060 61.300 0.148 0.000 1.436 17 I CB -0.281 37.745 38.000 0.042 0.000 1.348 17 I HN 0.496 nan 8.210 nan 0.000 0.570 18 Y N 4.561 124.961 120.300 0.167 0.000 2.669 18 Y HA 0.665 5.214 4.550 -0.001 0.000 0.335 18 Y C -1.059 174.943 175.900 0.171 0.000 1.116 18 Y CA -1.636 56.555 58.100 0.152 0.000 1.081 18 Y CB 0.923 39.438 38.460 0.092 0.000 1.297 18 Y HN 0.244 nan 8.280 nan 0.000 0.484 19 K N 2.205 122.731 120.400 0.210 0.000 2.185 19 K HA 0.212 4.531 4.320 -0.001 0.000 0.269 19 K C -0.883 175.788 176.600 0.118 0.000 0.987 19 K CA -0.839 55.454 56.287 0.009 0.000 0.865 19 K CB 1.086 33.536 32.500 -0.083 0.000 1.090 19 K HN 0.835 nan 8.250 nan 0.000 0.450 20 D N 0.715 121.119 120.400 0.008 0.000 2.398 20 D HA -0.080 4.559 4.640 -0.001 0.000 0.264 20 D C 1.141 177.466 176.300 0.043 0.000 1.263 20 D CA -0.175 53.891 54.000 0.109 0.000 1.037 20 D CB 0.048 40.901 40.800 0.087 0.000 1.101 20 D HN 0.561 nan 8.370 nan 0.000 0.551 21 T N -3.241 111.348 114.554 0.059 0.000 2.929 21 T HA -0.121 4.228 4.350 -0.001 0.000 0.271 21 T C 1.038 175.695 174.700 -0.071 0.000 1.085 21 T CA 0.846 62.954 62.100 0.013 0.000 1.125 21 T CB -0.212 68.684 68.868 0.047 0.000 0.874 21 T HN 0.379 nan 8.240 nan 0.000 0.494 22 E N 0.834 120.941 120.200 -0.155 0.000 2.474 22 E HA 0.260 4.609 4.350 -0.001 0.000 0.195 22 E C 1.573 177.791 176.600 -0.637 0.000 1.039 22 E CA 0.519 56.697 56.400 -0.371 0.000 0.881 22 E CB 0.170 29.618 29.700 -0.420 0.000 0.970 22 E HN 0.732 nan 8.360 nan 0.000 0.486 23 G N 1.185 109.731 108.800 -0.423 0.000 2.141 23 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.242 23 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.242 23 G C -0.338 174.315 174.900 -0.411 0.000 0.982 23 G CA -0.108 44.762 45.100 -0.382 0.000 0.662 23 G HN 0.126 nan 8.290 nan 0.000 0.527 24 Y N -0.100 120.089 120.300 -0.185 0.000 2.323 24 Y HA 0.623 5.172 4.550 -0.001 0.000 0.331 24 Y C 0.790 176.546 175.900 -0.241 0.000 1.092 24 Y CA -2.100 55.867 58.100 -0.222 0.000 1.150 24 Y CB 0.432 38.823 38.460 -0.114 0.000 1.200 24 Y HN 0.171 nan 8.280 nan 0.000 0.472 25 Y N 1.560 121.909 120.300 0.082 0.000 2.717 25 Y HA 0.237 4.787 4.550 -0.001 0.000 0.330 25 Y C 0.728 176.546 175.900 -0.136 0.000 1.217 25 Y CA 0.344 58.418 58.100 -0.044 0.000 1.506 25 Y CB 0.136 38.587 38.460 -0.016 0.000 1.268 25 Y HN 0.507 nan 8.280 nan 0.000 0.561 26 T N 4.468 118.929 114.554 -0.156 0.000 2.868 26 T HA 0.684 5.033 4.350 -0.001 0.000 0.306 26 T C -1.263 173.168 174.700 -0.448 0.000 1.224 26 T CA -0.706 61.166 62.100 -0.378 0.000 1.012 26 T CB 1.998 70.476 68.868 -0.649 0.000 1.221 26 T HN 0.520 nan 8.240 nan 0.000 0.499 27 I N -0.172 120.325 120.570 -0.121 0.000 3.102 27 I HA 0.595 4.765 4.170 -0.001 0.000 0.310 27 I C 0.659 176.963 176.117 0.313 0.000 1.246 27 I CA 0.314 61.702 61.300 0.147 0.000 0.979 27 I CB 1.678 39.760 38.000 0.138 0.000 1.267 27 I HN 0.913 nan 8.210 nan 0.000 0.451 28 G N 4.636 113.632 108.800 0.328 0.000 2.561 28 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.289 28 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.289 28 G C -0.029 174.998 174.900 0.212 0.000 1.169 28 G CA 0.345 45.575 45.100 0.217 0.000 0.980 28 G HN 0.718 nan 8.290 nan 0.000 0.550 29 I N 2.801 123.450 120.570 0.131 0.000 2.325 29 I HA 0.456 4.626 4.170 -0.001 0.000 0.285 29 I C 1.448 177.715 176.117 0.250 0.000 1.128 29 I CA 0.701 61.991 61.300 -0.017 0.000 1.261 29 I CB 0.026 37.676 38.000 -0.583 0.000 1.529 29 I HN 1.736 nan 8.210 nan 0.000 0.557 30 G N 2.767 111.790 108.800 0.371 0.000 2.249 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.273 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.273 30 G C 0.164 175.247 174.900 0.305 0.000 1.036 30 G CA 0.051 45.402 45.100 0.418 0.000 0.824 30 G HN 0.772 nan 8.290 nan 0.000 0.504 31 H N -0.318 118.856 119.070 0.174 0.000 3.004 31 H HA 0.489 5.045 4.556 -0.001 0.000 0.267 31 H C 0.753 176.071 175.328 -0.016 0.000 1.165 31 H CA -0.799 55.288 56.048 0.064 0.000 1.450 31 H CB 0.280 30.099 29.762 0.096 0.000 1.488 31 H HN 0.373 nan 8.280 nan 0.000 0.478 32 L N 5.631 126.613 121.223 -0.402 0.000 2.513 32 L HA 0.037 4.377 4.340 -0.001 0.000 0.272 32 L C -0.087 176.567 176.870 -0.360 0.000 1.187 32 L CA 0.526 55.188 54.840 -0.297 0.000 0.895 32 L CB 0.221 42.139 42.059 -0.235 0.000 1.147 32 L HN 0.857 nan 8.230 nan 0.000 0.483 33 L N 3.152 124.297 121.223 -0.129 0.000 2.200 33 L HA 0.239 4.579 4.340 -0.001 0.000 0.200 33 L C 0.827 177.670 176.870 -0.045 0.000 1.072 33 L CA 0.801 55.621 54.840 -0.033 0.000 0.787 33 L CB -0.052 42.040 42.059 0.055 0.000 0.957 33 L HN 0.814 nan 8.230 nan 0.000 0.459 34 T N -1.988 112.543 114.554 -0.039 0.000 2.831 34 T HA 0.176 4.525 4.350 -0.001 0.000 0.333 34 T C -0.504 174.114 174.700 -0.137 0.000 1.684 34 T CA -0.651 61.410 62.100 -0.065 0.000 1.049 34 T CB 1.407 70.281 68.868 0.009 0.000 1.518 34 T HN -0.020 nan 8.240 nan 0.000 0.491 35 K N 1.028 121.259 120.400 -0.280 0.000 2.404 35 K HA 0.210 4.529 4.320 -0.001 0.000 0.194 35 K C 0.850 177.382 176.600 -0.113 0.000 1.023 35 K CA -0.098 55.876 56.287 -0.522 0.000 1.094 35 K CB 0.362 32.403 32.500 -0.766 0.000 0.841 35 K HN 0.441 nan 8.250 nan 0.000 0.523 36 S N 2.314 118.008 115.700 -0.009 0.000 2.549 36 S HA 0.068 4.537 4.470 -0.001 0.000 0.283 36 S C -1.490 173.214 174.600 0.173 0.000 1.320 36 S CA -1.338 56.906 58.200 0.072 0.000 1.058 36 S CB 0.683 63.921 63.200 0.064 0.000 0.882 36 S HN 0.058 nan 8.310 nan 0.000 0.498 37 P HA 0.041 nan 4.420 nan 0.000 0.242 37 P C 0.114 177.594 177.300 0.301 0.000 1.197 37 P CA 0.144 63.355 63.100 0.186 0.000 0.765 37 P CB -0.051 31.713 31.700 0.106 0.000 0.936 38 S N 0.580 116.413 115.700 0.222 0.000 2.422 38 S HA 0.144 4.613 4.470 -0.001 0.000 0.283 38 S C 1.133 175.759 174.600 0.043 0.000 1.163 38 S CA -0.717 57.562 58.200 0.132 0.000 1.054 38 S CB -0.085 63.150 63.200 0.058 0.000 0.967 38 S HN -0.118 nan 8.310 nan 0.000 0.499 39 L N 6.263 127.427 121.223 -0.098 0.000 2.079 39 L HA -0.049 4.290 4.340 -0.001 0.000 0.210 39 L C 1.895 178.596 176.870 -0.282 0.000 1.081 39 L CA 1.876 56.418 54.840 -0.496 0.000 0.752 39 L CB -0.841 40.997 42.059 -0.368 0.000 0.896 39 L HN 0.653 nan 8.230 nan 0.000 0.433 40 N N 0.163 118.785 118.700 -0.129 0.000 2.166 40 N HA -0.147 4.592 4.740 -0.001 0.000 0.186 40 N C 1.840 177.308 175.510 -0.069 0.000 1.019 40 N CA 1.567 54.568 53.050 -0.083 0.000 0.856 40 N CB -0.439 38.023 38.487 -0.042 0.000 0.993 40 N HN 0.541 nan 8.380 nan 0.000 0.426 41 A N 0.920 123.710 122.820 -0.050 0.000 1.902 41 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 41 A C 2.377 179.939 177.584 -0.036 0.000 1.181 41 A CA 1.863 53.886 52.037 -0.025 0.000 0.623 41 A CB -0.805 18.199 19.000 0.007 0.000 0.818 41 A HN 0.312 nan 8.150 nan 0.000 0.443 42 A N -0.421 122.351 122.820 -0.080 0.000 1.877 42 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 42 A C 2.179 179.713 177.584 -0.084 0.000 1.186 42 A CA 1.902 53.885 52.037 -0.091 0.000 0.620 42 A CB -0.454 18.382 19.000 -0.273 0.000 0.822 42 A HN 0.443 nan 8.150 nan 0.000 0.443 43 K N -0.210 120.120 120.400 -0.116 0.000 2.057 43 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 43 K C 2.355 178.933 176.600 -0.038 0.000 1.049 43 K CA 1.441 57.684 56.287 -0.074 0.000 0.931 43 K CB -0.201 32.251 32.500 -0.080 0.000 0.714 43 K HN 0.467 nan 8.250 nan 0.000 0.440 44 S N 1.157 116.836 115.700 -0.034 0.000 2.359 44 S HA -0.125 4.344 4.470 -0.001 0.000 0.224 44 S C 1.623 176.220 174.600 -0.005 0.000 1.035 44 S CA 1.176 59.366 58.200 -0.018 0.000 1.018 44 S CB -0.131 63.059 63.200 -0.016 0.000 0.876 44 S HN 0.321 nan 8.310 nan 0.000 0.448 45 E N 0.902 121.102 120.200 -0.001 0.000 2.077 45 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 45 E C 2.121 178.743 176.600 0.036 0.000 0.989 45 E CA 0.615 57.027 56.400 0.021 0.000 0.800 45 E CB -0.564 29.152 29.700 0.026 0.000 0.746 45 E HN 0.344 nan 8.360 nan 0.000 0.452 46 L N 2.038 123.277 121.223 0.027 0.000 1.989 46 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 46 L C 1.533 178.407 176.870 0.007 0.000 1.071 46 L CA 2.004 56.859 54.840 0.026 0.000 0.749 46 L CB -0.663 41.406 42.059 0.015 0.000 0.890 46 L HN -0.083 nan 8.230 nan 0.000 0.431 47 D N -0.280 120.121 120.400 0.000 0.000 2.123 47 D HA -0.249 4.390 4.640 -0.001 0.000 0.196 47 D C 2.134 178.433 176.300 -0.001 0.000 0.992 47 D CA 1.648 55.647 54.000 -0.003 0.000 0.833 47 D CB -0.162 40.635 40.800 -0.006 0.000 0.954 47 D HN 0.464 nan 8.370 nan 0.000 0.455 48 K N 0.707 121.109 120.400 0.004 0.000 2.097 48 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 48 K C 1.986 178.590 176.600 0.006 0.000 1.050 48 K CA 1.271 57.561 56.287 0.006 0.000 0.938 48 K CB -0.036 32.469 32.500 0.009 0.000 0.718 48 K HN 0.029 nan 8.250 nan 0.000 0.442 49 A N 1.170 123.996 122.820 0.009 0.000 1.933 49 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 49 A C 1.978 179.542 177.584 -0.033 0.000 1.175 49 A CA 1.235 53.265 52.037 -0.010 0.000 0.628 49 A CB -0.295 18.687 19.000 -0.031 0.000 0.814 49 A HN 0.331 nan 8.150 nan 0.000 0.444 50 I N -1.787 118.767 120.570 -0.026 0.000 3.035 50 I HA 0.126 4.295 4.170 -0.001 0.000 0.271 50 I C 1.771 177.881 176.117 -0.012 0.000 1.190 50 I CA 1.381 62.667 61.300 -0.023 0.000 1.472 50 I CB -1.285 36.704 38.000 -0.018 0.000 1.116 50 I HN 0.523 nan 8.210 nan 0.000 0.443 51 G N 2.877 111.673 108.800 -0.007 0.000 2.142 51 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.225 51 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.225 51 G C 0.313 175.211 174.900 -0.003 0.000 1.015 51 G CA 0.396 45.493 45.100 -0.004 0.000 0.716 51 G HN 0.603 nan 8.290 nan 0.000 0.508 52 R N -1.942 118.556 120.500 -0.004 0.000 2.716 52 R HA 0.568 4.907 4.340 -0.001 0.000 0.271 52 R C -1.060 175.238 176.300 -0.003 0.000 1.028 52 R CA -1.096 55.002 56.100 -0.003 0.000 0.883 52 R CB 0.362 30.661 30.300 -0.002 0.000 1.250 52 R HN 0.025 nan 8.270 nan 0.000 0.465 53 N N 1.220 119.918 118.700 -0.003 0.000 2.402 53 N HA 0.015 4.754 4.740 -0.001 0.000 0.259 53 N C 0.379 175.887 175.510 -0.004 0.000 1.167 53 N CA 0.426 53.474 53.050 -0.004 0.000 0.949 53 N CB 1.375 39.860 38.487 -0.004 0.000 1.212 53 N HN 0.734 nan 8.380 nan 0.000 0.493 54 T N 0.512 115.063 114.554 -0.004 0.000 3.010 54 T HA -0.000 4.349 4.350 -0.001 0.000 0.252 54 T C 0.853 175.551 174.700 -0.003 0.000 1.047 54 T CA 0.216 62.315 62.100 -0.002 0.000 1.140 54 T CB -0.187 68.681 68.868 0.001 0.000 0.885 54 T HN 0.505 nan 8.240 nan 0.000 0.464 55 N N 1.297 119.991 118.700 -0.009 0.000 2.727 55 N HA -0.145 4.595 4.740 -0.001 0.000 0.249 55 N C 0.892 176.396 175.510 -0.010 0.000 1.048 55 N CA 1.476 54.518 53.050 -0.013 0.000 0.714 55 N CB -1.506 36.975 38.487 -0.010 0.000 0.959 55 N HN 1.239 nan 8.380 nan 0.000 0.544 56 G N -3.240 105.555 108.800 -0.008 0.000 2.195 56 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.224 56 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.224 56 G C -0.204 174.709 174.900 0.023 0.000 0.990 56 G CA 0.091 45.190 45.100 -0.001 0.000 0.639 56 G HN 0.905 nan 8.290 nan 0.000 0.514 57 V N 2.285 122.212 119.914 0.022 0.000 2.638 57 V HA 0.774 4.893 4.120 -0.001 0.000 0.306 57 V C 0.386 176.496 176.094 0.027 0.000 1.052 57 V CA -0.446 61.873 62.300 0.031 0.000 0.885 57 V CB 1.768 33.606 31.823 0.025 0.000 0.999 57 V HN 0.756 nan 8.190 nan 0.000 0.424 58 I N 0.912 121.502 120.570 0.034 0.000 3.067 58 I HA 0.882 5.052 4.170 -0.001 0.000 0.312 58 I C 0.374 176.507 176.117 0.027 0.000 1.073 58 I CA -0.637 60.679 61.300 0.027 0.000 1.016 58 I CB 2.469 40.486 38.000 0.028 0.000 1.227 58 I HN 0.652 nan 8.210 nan 0.000 0.456 59 T N -1.024 113.543 114.554 0.021 0.000 2.847 59 T HA 0.269 4.618 4.350 -0.001 0.000 0.279 59 T C 0.781 175.496 174.700 0.025 0.000 0.984 59 T CA -0.461 61.651 62.100 0.019 0.000 0.988 59 T CB 1.675 70.552 68.868 0.014 0.000 1.040 59 T HN 0.896 nan 8.240 nan 0.000 0.528 60 K N 0.135 120.547 120.400 0.021 0.000 2.057 60 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 60 K C 1.489 178.108 176.600 0.032 0.000 1.049 60 K CA 1.789 58.090 56.287 0.024 0.000 0.931 60 K CB -0.341 32.167 32.500 0.014 0.000 0.714 60 K HN 0.609 nan 8.250 nan 0.000 0.440 61 D N 0.825 121.240 120.400 0.025 0.000 2.123 61 D HA -0.159 4.481 4.640 -0.001 0.000 0.196 61 D C 1.702 178.024 176.300 0.035 0.000 0.992 61 D CA 1.313 55.329 54.000 0.027 0.000 0.833 61 D CB -0.066 40.743 40.800 0.015 0.000 0.954 61 D HN 0.386 nan 8.370 nan 0.000 0.455 62 E N 0.372 120.589 120.200 0.029 0.000 2.072 62 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 62 E C 2.109 178.733 176.600 0.040 0.000 0.985 62 E CA 0.924 57.339 56.400 0.025 0.000 0.801 62 E CB -0.053 29.655 29.700 0.014 0.000 0.750 62 E HN 0.201 nan 8.360 nan 0.000 0.452 63 A N 1.515 124.368 122.820 0.054 0.000 1.902 63 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 63 A C 1.918 179.588 177.584 0.143 0.000 1.181 63 A CA 1.576 53.661 52.037 0.081 0.000 0.623 63 A CB -0.409 18.633 19.000 0.069 0.000 0.818 63 A HN 0.170 nan 8.150 nan 0.000 0.443 64 E N -0.636 119.648 120.200 0.140 0.000 2.152 64 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 64 E C 2.050 178.780 176.600 0.216 0.000 0.983 64 E CA 1.141 57.676 56.400 0.225 0.000 0.818 64 E CB -0.098 29.694 29.700 0.153 0.000 0.758 64 E HN 0.675 nan 8.360 nan 0.000 0.467 65 K N 1.202 121.676 120.400 0.123 0.000 2.026 65 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 65 K C 2.127 178.789 176.600 0.104 0.000 1.048 65 K CA 0.964 57.303 56.287 0.087 0.000 0.929 65 K CB -0.048 32.477 32.500 0.042 0.000 0.713 65 K HN 0.061 nan 8.250 nan 0.000 0.439 66 L N 0.247 121.521 121.223 0.085 0.000 2.042 66 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 66 L C 2.490 179.509 176.870 0.248 0.000 1.076 66 L CA 1.110 55.980 54.840 0.049 0.000 0.749 66 L CB -0.564 41.412 42.059 -0.138 0.000 0.893 66 L HN 0.238 nan 8.230 nan 0.000 0.432 67 F N 1.742 121.790 119.950 0.163 0.000 2.095 67 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 67 F C 2.381 178.366 175.800 0.308 0.000 1.104 67 F CA 1.599 59.766 58.000 0.277 0.000 1.232 67 F CB -0.550 38.599 39.000 0.248 0.000 0.987 67 F HN 0.128 nan 8.300 nan 0.000 0.475 68 N N 0.522 119.335 118.700 0.189 0.000 2.120 68 N HA -0.191 4.548 4.740 -0.001 0.000 0.188 68 N C 1.862 177.432 175.510 0.099 0.000 1.024 68 N CA 1.579 54.715 53.050 0.142 0.000 0.852 68 N CB -0.682 37.877 38.487 0.120 0.000 1.003 68 N HN 0.514 nan 8.380 nan 0.000 0.424 69 Q N 0.309 120.173 119.800 0.108 0.000 2.084 69 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 69 Q C 1.016 177.071 176.000 0.091 0.000 0.978 69 Q CA 1.197 57.051 55.803 0.084 0.000 0.844 69 Q CB -0.032 28.751 28.738 0.074 0.000 0.898 69 Q HN 0.374 nan 8.270 nan 0.000 0.426 70 D N -0.165 120.330 120.400 0.158 0.000 2.144 70 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 70 D C 1.979 178.375 176.300 0.160 0.000 0.978 70 D CA 0.793 54.888 54.000 0.158 0.000 0.833 70 D CB -0.131 40.827 40.800 0.263 0.000 0.961 70 D HN 0.046 nan 8.370 nan 0.000 0.470 71 V N 1.265 121.236 119.914 0.095 0.000 2.295 71 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 71 V C 1.946 178.007 176.094 -0.055 0.000 1.049 71 V CA 1.711 63.957 62.300 -0.090 0.000 1.024 71 V CB -0.439 31.020 31.823 -0.606 0.000 0.648 71 V HN 0.028 nan 8.190 nan 0.000 0.447 72 D N 0.361 120.751 120.400 -0.017 0.000 2.116 72 D HA -0.171 4.469 4.640 -0.001 0.000 0.193 72 D C 2.203 178.494 176.300 -0.014 0.000 0.998 72 D CA 1.770 55.769 54.000 -0.002 0.000 0.836 72 D CB -0.379 40.435 40.800 0.023 0.000 0.951 72 D HN 0.410 nan 8.370 nan 0.000 0.449 73 A N 0.467 123.285 122.820 -0.003 0.000 1.940 73 A HA -0.067 4.253 4.320 -0.001 0.000 0.219 73 A C 2.258 179.818 177.584 -0.039 0.000 1.176 73 A CA 2.292 54.318 52.037 -0.020 0.000 0.631 73 A CB -0.777 18.213 19.000 -0.018 0.000 0.814 73 A HN 0.256 nan 8.150 nan 0.000 0.446 74 A N -0.568 122.238 122.820 -0.023 0.000 1.873 74 A HA 0.020 4.339 4.320 -0.001 0.000 0.215 74 A C 2.228 179.761 177.584 -0.086 0.000 1.186 74 A CA 1.732 53.752 52.037 -0.028 0.000 0.616 74 A CB -0.967 18.069 19.000 0.060 0.000 0.823 74 A HN 0.394 nan 8.150 nan 0.000 0.442 75 V N 0.230 120.083 119.914 -0.102 0.000 2.295 75 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 75 V C 2.651 178.638 176.094 -0.178 0.000 1.049 75 V CA 2.340 64.530 62.300 -0.185 0.000 1.024 75 V CB -0.870 30.881 31.823 -0.120 0.000 0.648 75 V HN 0.666 nan 8.190 nan 0.000 0.447 76 R N 0.307 120.746 120.500 -0.102 0.000 2.096 76 R HA -0.176 4.164 4.340 -0.001 0.000 0.240 76 R C 2.364 178.612 176.300 -0.087 0.000 1.139 76 R CA 1.999 58.051 56.100 -0.080 0.000 0.952 76 R CB -0.832 29.440 30.300 -0.047 0.000 0.854 76 R HN 0.545 nan 8.270 nan 0.000 0.436 77 G N 0.899 109.648 108.800 -0.085 0.000 2.418 77 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 77 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 77 G C 1.488 176.331 174.900 -0.094 0.000 1.158 77 G CA 0.951 46.004 45.100 -0.077 0.000 0.771 77 G HN 0.299 nan 8.290 nan 0.000 0.545 78 I N 0.332 120.814 120.570 -0.147 0.000 2.142 78 I HA -0.122 4.048 4.170 -0.001 0.000 0.240 78 I C 2.650 178.669 176.117 -0.162 0.000 1.078 78 I CA 0.801 61.990 61.300 -0.186 0.000 1.343 78 I CB -0.180 37.595 38.000 -0.376 0.000 1.046 78 I HN 0.107 nan 8.210 nan 0.000 0.405 79 L N -0.003 121.109 121.223 -0.186 0.000 2.201 79 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 79 L C 2.334 179.169 176.870 -0.057 0.000 1.105 79 L CA 1.114 55.886 54.840 -0.114 0.000 0.775 79 L CB -0.459 41.538 42.059 -0.103 0.000 0.913 79 L HN 0.182 nan 8.230 nan 0.000 0.440 80 R N -0.584 119.882 120.500 -0.056 0.000 2.300 80 R HA 0.055 4.394 4.340 -0.001 0.000 0.199 80 R C 0.630 176.914 176.300 -0.027 0.000 0.920 80 R CA -0.125 55.955 56.100 -0.034 0.000 1.046 80 R CB -0.016 30.264 30.300 -0.033 0.000 0.984 80 R HN 0.224 nan 8.270 nan 0.000 0.493 81 N N 0.518 119.199 118.700 -0.031 0.000 2.426 81 N HA 0.108 4.847 4.740 -0.001 0.000 0.275 81 N C 0.377 175.883 175.510 -0.006 0.000 1.019 81 N CA 0.045 53.084 53.050 -0.019 0.000 0.941 81 N CB 1.753 40.226 38.487 -0.023 0.000 1.123 81 N HN 0.011 nan 8.380 nan 0.000 0.486 82 A N 4.480 127.299 122.820 -0.001 0.000 2.019 82 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 82 A C 1.897 179.489 177.584 0.012 0.000 1.164 82 A CA 1.348 53.388 52.037 0.006 0.000 0.644 82 A CB -0.024 18.979 19.000 0.004 0.000 0.805 82 A HN 0.783 nan 8.150 nan 0.000 0.449 83 K N -0.644 119.764 120.400 0.013 0.000 2.137 83 K HA 0.207 4.526 4.320 -0.001 0.000 0.202 83 K C 1.681 178.298 176.600 0.028 0.000 1.052 83 K CA 0.819 57.117 56.287 0.019 0.000 0.961 83 K CB -0.148 32.364 32.500 0.020 0.000 0.741 83 K HN 0.422 nan 8.250 nan 0.000 0.452 84 L N 0.882 122.119 121.223 0.024 0.000 2.162 84 L HA -0.021 4.318 4.340 -0.001 0.000 0.205 84 L C 2.506 179.419 176.870 0.071 0.000 1.086 84 L CA 0.801 55.664 54.840 0.038 0.000 0.778 84 L CB -0.293 41.771 42.059 0.007 0.000 0.928 84 L HN 0.112 nan 8.230 nan 0.000 0.446 85 K N 0.779 121.206 120.400 0.046 0.000 2.020 85 K HA -0.174 4.145 4.320 -0.001 0.000 0.212 85 K C -0.512 176.160 176.600 0.120 0.000 1.050 85 K CA 1.786 58.118 56.287 0.074 0.000 0.929 85 K CB -0.821 31.700 32.500 0.036 0.000 0.714 85 K HN 0.164 nan 8.250 nan 0.000 0.443 86 P HA -0.122 nan 4.420 nan 0.000 0.218 86 P C 1.517 178.868 177.300 0.085 0.000 1.149 86 P CA 1.078 64.221 63.100 0.072 0.000 0.817 86 P CB -0.031 31.695 31.700 0.043 0.000 0.785 87 V N -0.909 119.062 119.914 0.095 0.000 2.307 87 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 87 V C 2.580 178.760 176.094 0.144 0.000 1.045 87 V CA 1.674 64.033 62.300 0.098 0.000 1.024 87 V CB -1.600 30.271 31.823 0.081 0.000 0.651 87 V HN -0.037 nan 8.190 nan 0.000 0.449 88 Y N 1.617 121.950 120.300 0.055 0.000 2.114 88 Y HA -0.299 4.249 4.550 -0.003 0.000 0.282 88 Y C 2.416 178.350 175.900 0.056 0.000 1.165 88 Y CA 2.208 60.345 58.100 0.062 0.000 1.148 88 Y CB -0.377 38.109 38.460 0.043 0.000 0.972 88 Y HN 0.313 nan 8.280 nan 0.000 0.504 89 D N -0.814 119.690 120.400 0.173 0.000 2.182 89 D HA -0.177 4.462 4.640 -0.001 0.000 0.201 89 D C 2.381 178.689 176.300 0.013 0.000 0.986 89 D CA 1.642 55.690 54.000 0.080 0.000 0.847 89 D CB -0.502 40.358 40.800 0.100 0.000 0.942 89 D HN 0.492 nan 8.370 nan 0.000 0.467 90 S N -0.633 115.086 115.700 0.032 0.000 2.489 90 S HA 0.004 4.473 4.470 -0.001 0.000 0.228 90 S C 0.984 175.612 174.600 0.048 0.000 0.995 90 S CA -0.094 58.129 58.200 0.038 0.000 0.934 90 S CB -0.143 63.086 63.200 0.048 0.000 0.771 90 S HN 0.093 nan 8.310 nan 0.000 0.522 91 L N 3.001 124.226 121.223 0.002 0.000 2.379 91 L HA 0.376 4.715 4.340 -0.001 0.000 0.269 91 L C 0.474 177.301 176.870 -0.072 0.000 1.084 91 L CA -0.967 53.879 54.840 0.010 0.000 0.802 91 L CB 0.597 42.644 42.059 -0.021 0.000 1.175 91 L HN 0.370 nan 8.230 nan 0.000 0.448 92 D N 1.328 121.693 120.400 -0.058 0.000 2.371 92 D HA 0.046 4.685 4.640 -0.001 0.000 0.242 92 D C 0.762 176.968 176.300 -0.157 0.000 1.218 92 D CA -0.128 53.814 54.000 -0.098 0.000 0.945 92 D CB 1.432 42.170 40.800 -0.104 0.000 1.137 92 D HN 0.583 nan 8.370 nan 0.000 0.464 93 A N 1.081 123.826 122.820 -0.125 0.000 1.972 93 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 93 A C 2.326 179.826 177.584 -0.140 0.000 1.169 93 A CA 1.289 53.262 52.037 -0.106 0.000 0.635 93 A CB -0.742 18.244 19.000 -0.024 0.000 0.810 93 A HN 0.452 nan 8.150 nan 0.000 0.446 94 V N -0.056 119.712 119.914 -0.244 0.000 2.307 94 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 94 V C 2.585 178.353 176.094 -0.543 0.000 1.045 94 V CA 2.154 64.139 62.300 -0.525 0.000 1.024 94 V CB -0.792 30.578 31.823 -0.756 0.000 0.651 94 V HN 0.530 nan 8.190 nan 0.000 0.449 95 R N -0.288 119.963 120.500 -0.415 0.000 2.115 95 R HA -0.086 4.253 4.340 -0.001 0.000 0.230 95 R C 2.511 178.675 176.300 -0.228 0.000 1.111 95 R CA 1.074 56.966 56.100 -0.347 0.000 0.976 95 R CB -0.340 29.854 30.300 -0.176 0.000 0.870 95 R HN 0.475 nan 8.270 nan 0.000 0.445 96 R N 0.493 120.868 120.500 -0.208 0.000 2.091 96 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 96 R C 2.353 178.644 176.300 -0.015 0.000 1.136 96 R CA 1.516 57.504 56.100 -0.187 0.000 0.959 96 R CB -0.407 29.646 30.300 -0.411 0.000 0.856 96 R HN 0.212 nan 8.270 nan 0.000 0.437 97 A N 1.178 123.945 122.820 -0.089 0.000 1.908 97 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 97 A C 2.377 179.881 177.584 -0.135 0.000 1.181 97 A CA 1.812 53.827 52.037 -0.038 0.000 0.627 97 A CB -0.687 18.377 19.000 0.107 0.000 0.818 97 A HN 0.426 nan 8.150 nan 0.000 0.445 98 A N -0.187 122.412 122.820 -0.368 0.000 1.902 98 A HA 0.128 4.447 4.320 -0.001 0.000 0.217 98 A C 2.518 179.920 177.584 -0.303 0.000 1.181 98 A CA 2.218 53.900 52.037 -0.592 0.000 0.623 98 A CB -1.044 17.035 19.000 -1.536 0.000 0.818 98 A HN 1.098 nan 8.150 nan 0.000 0.443 99 A N 0.011 122.806 122.820 -0.042 0.000 1.877 99 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 99 A C 2.117 179.774 177.584 0.121 0.000 1.186 99 A CA 1.578 53.767 52.037 0.253 0.000 0.620 99 A CB -0.654 18.582 19.000 0.393 0.000 0.822 99 A HN 0.507 nan 8.150 nan 0.000 0.443 100 I N 0.014 120.649 120.570 0.107 0.000 2.208 100 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 100 I C 2.532 178.686 176.117 0.061 0.000 1.097 100 I CA 1.420 62.757 61.300 0.061 0.000 1.363 100 I CB -0.497 37.521 38.000 0.030 0.000 1.051 100 I HN 0.432 nan 8.210 nan 0.000 0.413 101 N N 1.357 120.070 118.700 0.022 0.000 2.043 101 N HA -0.212 4.527 4.740 -0.001 0.000 0.193 101 N C 1.976 177.550 175.510 0.106 0.000 1.037 101 N CA 1.875 54.955 53.050 0.050 0.000 0.851 101 N CB -0.135 38.373 38.487 0.036 0.000 1.027 101 N HN 0.278 nan 8.380 nan 0.000 0.422 102 M N 0.063 119.671 119.600 0.014 0.000 2.080 102 M HA -0.155 4.324 4.480 -0.001 0.000 0.260 102 M C 2.254 178.492 176.300 -0.104 0.000 1.068 102 M CA 1.250 56.454 55.300 -0.160 0.000 1.109 102 M CB -0.271 32.113 32.600 -0.361 0.000 1.342 102 M HN -0.036 nan 8.290 nan 0.000 0.405 103 V N -0.249 119.645 119.914 -0.032 0.000 2.407 103 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 103 V C 2.096 178.218 176.094 0.046 0.000 1.055 103 V CA 1.756 64.046 62.300 -0.018 0.000 1.049 103 V CB -0.798 31.014 31.823 -0.018 0.000 0.662 103 V HN 0.355 nan 8.190 nan 0.000 0.455 104 F N 0.644 120.576 119.950 -0.031 0.000 2.126 104 F HA -0.253 4.273 4.527 -0.002 0.000 0.299 104 F C 2.580 178.399 175.800 0.031 0.000 1.096 104 F CA 2.418 60.425 58.000 0.012 0.000 1.255 104 F CB -0.131 38.895 39.000 0.044 0.000 0.997 104 F HN 0.132 nan 8.300 nan 0.000 0.479 105 Q N -0.645 119.323 119.800 0.280 0.000 2.096 105 Q HA -0.101 4.238 4.340 -0.001 0.000 0.197 105 Q C 1.761 177.814 176.000 0.088 0.000 0.964 105 Q CA 1.471 57.405 55.803 0.219 0.000 0.838 105 Q CB 0.076 28.972 28.738 0.264 0.000 0.906 105 Q HN 0.481 nan 8.270 nan 0.000 0.444 106 M N -1.057 118.549 119.600 0.010 0.000 2.304 106 M HA 0.270 4.749 4.480 -0.001 0.000 0.281 106 M C 0.204 176.491 176.300 -0.023 0.000 1.014 106 M CA 0.422 55.719 55.300 -0.005 0.000 1.054 106 M CB 2.010 34.573 32.600 -0.061 0.000 1.551 106 M HN 0.259 nan 8.290 nan 0.000 0.548 107 G N 1.548 110.319 108.800 -0.048 0.000 2.712 107 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.686 107 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.686 107 G C 0.108 174.981 174.900 -0.046 0.000 1.321 107 G CA -0.010 45.057 45.100 -0.055 0.000 0.813 107 G HN 0.473 nan 8.290 nan 0.000 0.599 108 E N -0.363 119.810 120.200 -0.046 0.000 2.070 108 E HA -0.195 4.154 4.350 -0.001 0.000 0.197 108 E C 2.370 178.960 176.600 -0.016 0.000 1.004 108 E CA 2.350 58.727 56.400 -0.038 0.000 0.805 108 E CB -0.319 29.356 29.700 -0.040 0.000 0.744 108 E HN 0.631 nan 8.360 nan 0.000 0.451 109 T N 0.042 114.591 114.554 -0.009 0.000 2.708 109 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 109 T C 1.752 176.475 174.700 0.038 0.000 1.037 109 T CA 1.303 63.408 62.100 0.010 0.000 1.146 109 T CB -0.726 68.144 68.868 0.003 0.000 0.865 109 T HN 0.452 nan 8.240 nan 0.000 0.435 110 G N 1.140 109.965 108.800 0.042 0.000 2.446 110 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 110 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 110 G C 1.698 176.700 174.900 0.169 0.000 1.168 110 G CA 1.041 46.201 45.100 0.100 0.000 0.771 110 G HN 0.450 nan 8.290 nan 0.000 0.551 111 V N 1.500 121.432 119.914 0.030 0.000 2.427 111 V HA -0.053 4.066 4.120 -0.001 0.000 0.248 111 V C 3.269 179.417 176.094 0.089 0.000 1.051 111 V CA 1.745 64.011 62.300 -0.056 0.000 1.048 111 V CB -0.779 30.936 31.823 -0.179 0.000 0.666 111 V HN 0.463 nan 8.190 nan 0.000 0.456 112 A N 0.675 123.536 122.820 0.068 0.000 2.125 112 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 112 A C 2.252 179.897 177.584 0.103 0.000 1.156 112 A CA 1.564 53.642 52.037 0.068 0.000 0.671 112 A CB -0.837 18.183 19.000 0.034 0.000 0.794 112 A HN 0.553 nan 8.150 nan 0.000 0.459 113 G N -1.947 106.942 108.800 0.149 0.000 2.650 113 G HA2 0.094 4.053 3.960 -0.001 0.000 0.214 113 G HA3 0.094 4.053 3.960 -0.001 0.000 0.214 113 G C 0.430 175.376 174.900 0.076 0.000 1.136 113 G CA -0.024 45.133 45.100 0.095 0.000 0.789 113 G HN 0.384 nan 8.290 nan 0.000 0.536 114 F N 2.383 122.318 119.950 -0.025 0.000 2.859 114 F HA 0.192 4.718 4.527 -0.003 0.000 0.315 114 F C 2.076 177.859 175.800 -0.029 0.000 1.207 114 F CA -0.202 57.783 58.000 -0.025 0.000 1.370 114 F CB -0.572 38.399 39.000 -0.048 0.000 1.314 114 F HN -0.055 nan 8.300 nan 0.000 0.555 115 T N -0.700 113.899 114.554 0.076 0.000 2.624 115 T HA -0.262 4.087 4.350 -0.001 0.000 0.268 115 T C 2.021 176.738 174.700 0.028 0.000 1.041 115 T CA 1.841 63.965 62.100 0.041 0.000 1.159 115 T CB -0.089 68.786 68.868 0.011 0.000 0.863 115 T HN 0.349 nan 8.240 nan 0.000 0.434 116 N N 0.831 119.540 118.700 0.014 0.000 2.142 116 N HA 0.006 4.745 4.740 -0.001 0.000 0.186 116 N C 2.239 177.758 175.510 0.015 0.000 1.023 116 N CA 0.874 53.926 53.050 0.004 0.000 0.852 116 N CB -0.532 37.948 38.487 -0.012 0.000 0.998 116 N HN 0.260 nan 8.380 nan 0.000 0.424 117 S N 1.436 117.171 115.700 0.058 0.000 2.359 117 S HA 0.010 4.479 4.470 -0.001 0.000 0.224 117 S C 2.156 176.750 174.600 -0.010 0.000 1.035 117 S CA 0.680 58.914 58.200 0.058 0.000 1.018 117 S CB -0.268 63.044 63.200 0.187 0.000 0.876 117 S HN 0.230 nan 8.310 nan 0.000 0.448 118 L N 0.938 122.169 121.223 0.012 0.000 2.042 118 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 118 L C 2.727 179.581 176.870 -0.026 0.000 1.076 118 L CA 1.449 56.279 54.840 -0.017 0.000 0.749 118 L CB -0.475 41.594 42.059 0.017 0.000 0.893 118 L HN 0.266 nan 8.230 nan 0.000 0.432 119 R N 0.325 120.813 120.500 -0.020 0.000 2.073 119 R HA -0.179 4.161 4.340 -0.001 0.000 0.234 119 R C 2.349 178.609 176.300 -0.066 0.000 1.134 119 R CA 1.651 57.730 56.100 -0.035 0.000 0.952 119 R CB -0.171 30.112 30.300 -0.029 0.000 0.850 119 R HN 0.278 nan 8.270 nan 0.000 0.433 120 M N 0.418 119.977 119.600 -0.069 0.000 2.159 120 M HA -0.162 4.317 4.480 -0.001 0.000 0.263 120 M C 2.214 178.416 176.300 -0.163 0.000 1.063 120 M CA 1.456 56.692 55.300 -0.106 0.000 1.110 120 M CB -0.170 32.388 32.600 -0.070 0.000 1.374 120 M HN 0.200 nan 8.290 nan 0.000 0.411 121 L N -0.317 120.841 121.223 -0.108 0.000 2.056 121 L HA -0.222 4.117 4.340 -0.001 0.000 0.207 121 L C 2.656 179.464 176.870 -0.104 0.000 1.078 121 L CA 1.413 56.218 54.840 -0.058 0.000 0.749 121 L CB -0.642 41.395 42.059 -0.037 0.000 0.901 121 L HN 0.379 nan 8.230 nan 0.000 0.433 122 Q N -0.041 119.713 119.800 -0.076 0.000 2.170 122 Q HA -0.238 4.101 4.340 -0.001 0.000 0.203 122 Q C 2.060 177.978 176.000 -0.137 0.000 0.976 122 Q CA 1.385 57.151 55.803 -0.063 0.000 0.858 122 Q CB 0.100 28.820 28.738 -0.030 0.000 0.907 122 Q HN 0.527 nan 8.270 nan 0.000 0.433 123 Q N -0.048 119.636 119.800 -0.193 0.000 2.472 123 Q HA -0.022 4.318 4.340 -0.001 0.000 0.208 123 Q C -0.310 175.449 176.000 -0.402 0.000 0.958 123 Q CA 0.430 56.095 55.803 -0.229 0.000 0.932 123 Q CB 0.335 28.962 28.738 -0.185 0.000 1.007 123 Q HN 0.215 nan 8.270 nan 0.000 0.508 124 K N 0.232 120.221 120.400 -0.686 0.000 3.129 124 K HA -0.202 4.118 4.320 -0.001 0.000 0.273 124 K C -0.686 175.098 176.600 -1.361 0.000 1.123 124 K CA 0.470 55.861 56.287 -1.494 0.000 0.800 124 K CB -1.286 30.658 32.500 -0.926 0.000 1.238 124 K HN 0.229 nan 8.250 nan 0.000 0.492 125 R N 0.332 120.367 120.500 -0.775 0.000 3.235 125 R HA 0.087 4.426 4.340 -0.001 0.000 0.232 125 R C 0.705 176.865 176.300 -0.234 0.000 1.475 125 R CA -0.236 55.614 56.100 -0.418 0.000 1.405 125 R CB -0.198 29.967 30.300 -0.225 0.000 1.266 125 R HN 0.294 nan 8.270 nan 0.000 0.650 126 W N 0.586 121.888 121.300 0.004 0.000 2.355 126 W HA -0.160 4.500 4.660 0.000 0.000 0.309 126 W C 1.277 177.809 176.519 0.022 0.000 1.206 126 W CA 0.320 57.676 57.345 0.018 0.000 1.284 126 W CB 0.046 29.524 29.460 0.030 0.000 1.145 126 W HN 0.389 nan 8.180 nan 0.000 0.502 127 D N 0.262 120.796 120.400 0.224 0.000 2.117 127 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 127 D C 1.793 178.144 176.300 0.085 0.000 0.982 127 D CA 1.459 55.540 54.000 0.135 0.000 0.828 127 D CB -0.485 40.371 40.800 0.093 0.000 0.967 127 D HN 0.259 nan 8.370 nan 0.000 0.464 128 E N 0.434 120.664 120.200 0.048 0.000 2.051 128 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 128 E C 2.112 178.730 176.600 0.031 0.000 0.991 128 E CA 1.007 57.418 56.400 0.018 0.000 0.799 128 E CB -0.084 29.606 29.700 -0.017 0.000 0.748 128 E HN 0.202 nan 8.360 nan 0.000 0.449 129 A N 1.560 124.407 122.820 0.046 0.000 1.883 129 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 129 A C 2.409 180.047 177.584 0.091 0.000 1.186 129 A CA 1.910 53.979 52.037 0.054 0.000 0.624 129 A CB -0.803 18.239 19.000 0.070 0.000 0.822 129 A HN 0.310 nan 8.150 nan 0.000 0.444 130 A N -0.655 122.243 122.820 0.130 0.000 1.883 130 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 130 A C 2.256 179.882 177.584 0.071 0.000 1.186 130 A CA 1.910 54.029 52.037 0.137 0.000 0.624 130 A CB -1.042 18.044 19.000 0.144 0.000 0.822 130 A HN 0.430 nan 8.150 nan 0.000 0.444 131 V N 1.131 121.068 119.914 0.038 0.000 2.295 131 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 131 V C 2.516 178.601 176.094 -0.014 0.000 1.049 131 V CA 2.200 64.493 62.300 -0.011 0.000 1.024 131 V CB -0.934 30.885 31.823 -0.007 0.000 0.648 131 V HN 0.744 nan 8.190 nan 0.000 0.447 132 N N 0.095 118.810 118.700 0.025 0.000 2.142 132 N HA -0.121 4.619 4.740 -0.001 0.000 0.186 132 N C 1.898 177.473 175.510 0.107 0.000 1.023 132 N CA 1.330 54.404 53.050 0.039 0.000 0.852 132 N CB -0.059 38.451 38.487 0.040 0.000 0.998 132 N HN 0.425 nan 8.380 nan 0.000 0.424 133 L N 0.820 122.153 121.223 0.183 0.000 2.127 133 L HA -0.121 4.218 4.340 -0.001 0.000 0.211 133 L C 2.435 179.526 176.870 0.368 0.000 1.089 133 L CA 1.209 56.288 54.840 0.399 0.000 0.757 133 L CB -0.333 41.977 42.059 0.419 0.000 0.899 133 L HN 0.174 nan 8.230 nan 0.000 0.434 134 A N -0.633 122.203 122.820 0.027 0.000 2.167 134 A HA -0.081 4.238 4.320 -0.001 0.000 0.214 134 A C 1.290 178.710 177.584 -0.273 0.000 1.151 134 A CA 0.601 52.385 52.037 -0.423 0.000 0.735 134 A CB -0.231 18.226 19.000 -0.904 0.000 0.802 134 A HN 0.244 nan 8.150 nan 0.000 0.467 135 K N 1.826 122.189 120.400 -0.061 0.000 2.502 135 K HA 0.243 4.562 4.320 -0.001 0.000 0.244 135 K C -0.630 175.996 176.600 0.043 0.000 1.249 135 K CA 0.201 56.476 56.287 -0.020 0.000 1.193 135 K CB -0.112 32.368 32.500 -0.032 0.000 1.674 135 K HN 0.495 nan 8.250 nan 0.000 0.302 136 S N -1.217 114.566 115.700 0.138 0.000 2.547 136 S HA 0.272 4.741 4.470 -0.001 0.000 0.270 136 S C 0.516 175.266 174.600 0.249 0.000 1.150 136 S CA -1.177 57.137 58.200 0.191 0.000 0.850 136 S CB 1.923 65.378 63.200 0.425 0.000 1.118 136 S HN 0.477 nan 8.310 nan 0.000 0.461 137 R N -0.009 120.616 120.500 0.208 0.000 2.105 137 R HA -0.147 4.192 4.340 -0.001 0.000 0.239 137 R C 1.833 178.316 176.300 0.304 0.000 1.135 137 R CA 2.231 58.456 56.100 0.207 0.000 0.967 137 R CB -0.473 29.926 30.300 0.165 0.000 0.861 137 R HN 0.799 nan 8.270 nan 0.000 0.442 138 W N 0.638 122.074 121.300 0.227 0.000 2.317 138 W HA -0.321 4.338 4.660 -0.000 0.000 0.318 138 W C 1.928 178.584 176.519 0.228 0.000 1.227 138 W CA 1.992 59.487 57.345 0.250 0.000 1.269 138 W CB -1.096 28.587 29.460 0.372 0.000 1.155 138 W HN 0.218 nan 8.180 nan 0.000 0.484 139 Y N 1.530 121.794 120.300 -0.061 0.000 2.181 139 Y HA -0.242 4.307 4.550 -0.001 0.000 0.288 139 Y C 2.203 178.005 175.900 -0.163 0.000 1.146 139 Y CA 2.730 60.634 58.100 -0.326 0.000 1.164 139 Y CB -0.966 37.401 38.460 -0.155 0.000 0.982 139 Y HN 0.027 nan 8.280 nan 0.000 0.515 140 N N -0.534 118.223 118.700 0.095 0.000 2.188 140 N HA -0.175 4.564 4.740 -0.001 0.000 0.184 140 N C 1.636 177.104 175.510 -0.070 0.000 1.018 140 N CA 1.449 54.508 53.050 0.013 0.000 0.858 140 N CB -0.066 38.481 38.487 0.100 0.000 0.989 140 N HN 0.379 nan 8.380 nan 0.000 0.426 141 Q N -0.640 119.142 119.800 -0.030 0.000 2.250 141 Q HA 0.066 4.405 4.340 -0.001 0.000 0.200 141 Q C 0.432 176.387 176.000 -0.075 0.000 0.941 141 Q CA 1.000 56.789 55.803 -0.022 0.000 0.872 141 Q CB 0.125 28.893 28.738 0.050 0.000 0.965 141 Q HN 0.427 nan 8.270 nan 0.000 0.480 142 T N -1.707 112.759 114.554 -0.147 0.000 3.504 142 T HA 0.291 4.640 4.350 -0.001 0.000 0.286 142 T C -2.283 172.190 174.700 -0.378 0.000 1.530 142 T CA -1.539 60.451 62.100 -0.184 0.000 1.652 142 T CB 1.350 70.181 68.868 -0.061 0.000 0.895 142 T HN -0.096 nan 8.240 nan 0.000 0.674 143 P HA -0.042 nan 4.420 nan 0.000 0.217 143 P C 1.111 178.129 177.300 -0.469 0.000 1.151 143 P CA 0.934 63.610 63.100 -0.707 0.000 0.828 143 P CB 0.255 31.544 31.700 -0.685 0.000 0.788 144 N N -0.128 118.402 118.700 -0.284 0.000 2.142 144 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 144 N C 2.011 177.423 175.510 -0.164 0.000 1.023 144 N CA 0.854 53.788 53.050 -0.193 0.000 0.852 144 N CB -0.803 37.602 38.487 -0.136 0.000 0.998 144 N HN 0.125 nan 8.380 nan 0.000 0.424 145 R N 0.799 121.216 120.500 -0.139 0.000 2.075 145 R HA 0.029 4.369 4.340 -0.001 0.000 0.232 145 R C 1.864 178.128 176.300 -0.059 0.000 1.126 145 R CA 1.267 57.339 56.100 -0.047 0.000 0.963 145 R CB -0.241 30.086 30.300 0.045 0.000 0.858 145 R HN 0.179 nan 8.270 nan 0.000 0.435 146 A N 1.396 124.034 122.820 -0.302 0.000 1.902 146 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 146 A C 2.048 179.520 177.584 -0.188 0.000 1.181 146 A CA 1.547 53.225 52.037 -0.598 0.000 0.623 146 A CB -0.327 17.888 19.000 -1.308 0.000 0.818 146 A HN 0.328 nan 8.150 nan 0.000 0.443 147 K N -0.630 119.691 120.400 -0.131 0.000 2.063 147 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 147 K C 2.345 178.951 176.600 0.011 0.000 1.048 147 K CA 1.581 57.872 56.287 0.007 0.000 0.928 147 K CB -0.199 32.283 32.500 -0.029 0.000 0.713 147 K HN 0.414 nan 8.250 nan 0.000 0.442 148 R N 0.330 120.800 120.500 -0.050 0.000 2.073 148 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 148 R C 2.329 178.698 176.300 0.115 0.000 1.134 148 R CA 1.373 57.413 56.100 -0.101 0.000 0.952 148 R CB -0.449 29.620 30.300 -0.385 0.000 0.850 148 R HN 0.026 nan 8.270 nan 0.000 0.433 149 V N 1.386 121.433 119.914 0.221 0.000 2.358 149 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 149 V C 2.272 178.516 176.094 0.249 0.000 1.047 149 V CA 1.652 64.117 62.300 0.276 0.000 1.035 149 V CB -0.381 31.726 31.823 0.473 0.000 0.658 149 V HN 0.266 nan 8.190 nan 0.000 0.452 150 I N 0.053 120.831 120.570 0.346 0.000 2.226 150 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 150 I C 2.543 178.800 176.117 0.232 0.000 1.100 150 I CA 1.819 63.347 61.300 0.380 0.000 1.374 150 I CB -0.683 37.499 38.000 0.303 0.000 1.057 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N 0.096 114.729 114.554 0.131 0.000 2.759 151 T HA -0.170 4.179 4.350 -0.001 0.000 0.269 151 T C 1.888 176.592 174.700 0.007 0.000 1.042 151 T CA 2.022 64.159 62.100 0.063 0.000 1.140 151 T CB -0.345 68.542 68.868 0.031 0.000 0.864 151 T HN 0.404 nan 8.240 nan 0.000 0.455 152 T N 1.590 116.135 114.554 -0.016 0.000 2.746 152 T HA -0.027 4.322 4.350 -0.001 0.000 0.267 152 T C 1.560 176.099 174.700 -0.268 0.000 1.039 152 T CA 0.967 62.951 62.100 -0.193 0.000 1.142 152 T CB -0.469 68.256 68.868 -0.238 0.000 0.866 152 T HN 0.267 nan 8.240 nan 0.000 0.444 153 F N 1.302 121.191 119.950 -0.102 0.000 2.186 153 F HA 0.086 4.613 4.527 -0.000 0.000 0.299 153 F C 2.558 178.223 175.800 -0.225 0.000 1.090 153 F CA 0.603 58.519 58.000 -0.141 0.000 1.307 153 F CB -0.394 38.633 39.000 0.044 0.000 1.019 153 F HN -0.009 nan 8.300 nan 0.000 0.489 154 R N -0.088 120.467 120.500 0.092 0.000 2.090 154 R HA -0.121 4.218 4.340 -0.001 0.000 0.228 154 R C 2.041 178.246 176.300 -0.158 0.000 1.110 154 R CA 1.972 58.107 56.100 0.059 0.000 0.973 154 R CB -0.294 30.071 30.300 0.107 0.000 0.869 154 R HN 0.402 nan 8.270 nan 0.000 0.440 155 T N -4.656 109.773 114.554 -0.208 0.000 2.990 155 T HA 0.201 4.551 4.350 -0.001 0.000 0.249 155 T C 1.279 175.773 174.700 -0.344 0.000 1.039 155 T CA 0.497 62.462 62.100 -0.225 0.000 1.036 155 T CB 0.642 69.436 68.868 -0.123 0.000 0.994 155 T HN 0.353 nan 8.240 nan 0.000 0.489 156 G N 1.998 110.532 108.800 -0.444 0.000 2.179 156 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.257 156 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.257 156 G C 0.237 174.886 174.900 -0.419 0.000 1.010 156 G CA 0.876 45.690 45.100 -0.475 0.000 0.736 156 G HN 1.259 nan 8.290 nan 0.000 0.513 157 T N -4.510 109.824 114.554 -0.367 0.000 2.926 157 T HA 0.589 4.938 4.350 -0.001 0.000 0.289 157 T C 0.408 174.910 174.700 -0.329 0.000 1.054 157 T CA -0.589 61.333 62.100 -0.297 0.000 1.015 157 T CB 1.422 70.227 68.868 -0.105 0.000 1.167 157 T HN 0.299 nan 8.240 nan 0.000 0.526 158 W N 0.249 121.550 121.300 0.001 0.000 3.305 158 W HA 0.264 4.923 4.660 -0.001 0.000 0.392 158 W C 0.799 177.378 176.519 0.101 0.000 1.121 158 W CA -0.605 56.777 57.345 0.061 0.000 1.909 158 W CB 0.098 29.575 29.460 0.029 0.000 1.065 158 W HN 0.742 nan 8.180 nan 0.000 0.714 159 D N 0.779 121.303 120.400 0.207 0.000 2.182 159 D HA -0.192 4.447 4.640 -0.001 0.000 0.201 159 D C 2.231 178.595 176.300 0.107 0.000 0.986 159 D CA 1.558 55.636 54.000 0.131 0.000 0.847 159 D CB -0.350 40.485 40.800 0.057 0.000 0.942 159 D HN 0.174 nan 8.370 nan 0.000 0.467 160 A N -0.900 121.983 122.820 0.105 0.000 2.168 160 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 160 A C 1.136 178.585 177.584 -0.225 0.000 1.152 160 A CA 0.737 52.731 52.037 -0.071 0.000 0.716 160 A CB -0.408 18.508 19.000 -0.140 0.000 0.794 160 A HN 0.287 nan 8.150 nan 0.000 0.465 161 Y N -1.527 118.844 120.300 0.119 0.000 2.445 161 Y HA 0.189 4.738 4.550 -0.001 0.000 0.247 161 Y C 1.859 177.785 175.900 0.044 0.000 1.129 161 Y CA -0.093 58.060 58.100 0.088 0.000 1.251 161 Y CB 0.626 39.163 38.460 0.129 0.000 1.176 161 Y HN 0.005 nan 8.280 nan 0.000 0.522 162 K N 0.391 120.892 120.400 0.168 0.000 2.217 162 K HA -0.078 4.241 4.320 -0.001 0.000 0.202 162 K C 1.316 177.946 176.600 0.050 0.000 1.051 162 K CA 0.742 57.089 56.287 0.099 0.000 0.952 162 K CB -0.172 32.388 32.500 0.100 0.000 0.736 162 K HN 0.235 nan 8.250 nan 0.000 0.453 163 N N 0.405 119.123 118.700 0.031 0.000 2.467 163 N HA -0.034 4.705 4.740 -0.001 0.000 0.184 163 N C -0.148 175.365 175.510 0.005 0.000 1.106 163 N CA 0.271 53.327 53.050 0.009 0.000 0.892 163 N CB 0.201 38.684 38.487 -0.006 0.000 0.969 163 N HN -0.096 nan 8.380 nan 0.000 0.454 164 L N 0.000 121.235 121.223 0.020 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.019 0.000 0.813 164 L CB 0.000 42.079 42.059 0.034 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502