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 3cdt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRNCALI 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 0.000 175.872 176.300 -0.713 0.000 1.140 1 M CA 0.000 54.790 55.300 -0.849 0.000 0.988 1 M CB 0.000 31.575 32.600 -1.709 0.000 1.302 2 N N 1.282 119.614 118.700 -0.613 0.000 3.020 2 N HA 0.405 5.143 4.740 -0.002 0.000 0.248 2 N C -0.223 175.177 175.510 -0.183 0.000 1.480 2 N CA -0.712 52.201 53.050 -0.227 0.000 0.874 2 N CB 0.346 38.810 38.487 -0.037 0.000 1.433 2 N HN 0.627 nan 8.380 nan 0.000 0.530 3 I N -0.140 120.388 120.570 -0.070 0.000 2.248 3 I HA -0.078 4.091 4.170 -0.002 0.000 0.248 3 I C 1.131 177.076 176.117 -0.287 0.000 1.107 3 I CA 1.524 62.709 61.300 -0.193 0.000 1.373 3 I CB -0.508 37.313 38.000 -0.299 0.000 1.055 3 I HN 0.611 nan 8.210 nan 0.000 0.418 4 F N 0.800 120.666 119.950 -0.139 0.000 2.134 4 F HA -0.162 4.365 4.527 -0.001 0.000 0.299 4 F C 2.509 178.345 175.800 0.059 0.000 1.097 4 F CA 1.773 59.727 58.000 -0.077 0.000 1.264 4 F CB -0.722 38.205 39.000 -0.122 0.000 1.001 4 F HN 0.107 nan 8.300 nan 0.000 0.479 5 E N -0.192 120.068 120.200 0.101 0.000 2.150 5 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 5 E C 2.202 178.753 176.600 -0.081 0.000 0.985 5 E CA 1.013 57.409 56.400 -0.008 0.000 0.814 5 E CB -0.218 29.395 29.700 -0.145 0.000 0.752 5 E HN 0.412 nan 8.360 nan 0.000 0.466 6 M N 0.602 120.083 119.600 -0.198 0.000 2.067 6 M HA -0.173 4.306 4.480 -0.002 0.000 0.260 6 M C 2.061 178.300 176.300 -0.100 0.000 1.069 6 M CA 1.518 56.638 55.300 -0.301 0.000 1.117 6 M CB 0.019 32.407 32.600 -0.353 0.000 1.334 6 M HN 0.139 nan 8.290 nan 0.000 0.407 7 L N -0.314 120.874 121.223 -0.058 0.000 2.141 7 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 7 L C 2.588 179.448 176.870 -0.018 0.000 1.094 7 L CA 0.859 55.667 54.840 -0.054 0.000 0.763 7 L CB -0.558 41.406 42.059 -0.159 0.000 0.908 7 L HN 0.330 nan 8.230 nan 0.000 0.437 8 R N 0.854 121.382 120.500 0.046 0.000 2.092 8 R HA -0.123 4.216 4.340 -0.002 0.000 0.231 8 R C 1.997 178.293 176.300 -0.007 0.000 1.119 8 R CA 1.559 57.636 56.100 -0.038 0.000 0.970 8 R CB -0.437 29.886 30.300 0.040 0.000 0.864 8 R HN 0.258 nan 8.270 nan 0.000 0.440 9 I N 0.421 121.020 120.570 0.048 0.000 2.202 9 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 9 I C 1.403 177.583 176.117 0.105 0.000 1.091 9 I CA 1.490 62.846 61.300 0.093 0.000 1.368 9 I CB -0.256 37.860 38.000 0.194 0.000 1.058 9 I HN 0.176 nan 8.210 nan 0.000 0.410 10 D N 0.386 120.872 120.400 0.144 0.000 2.183 10 D HA -0.124 4.515 4.640 -0.002 0.000 0.203 10 D C 2.042 178.401 176.300 0.098 0.000 0.969 10 D CA 1.044 55.129 54.000 0.141 0.000 0.842 10 D CB -0.041 40.875 40.800 0.194 0.000 0.957 10 D HN 0.358 nan 8.370 nan 0.000 0.484 11 E N 0.042 120.278 120.200 0.061 0.000 2.307 11 E HA 0.218 4.567 4.350 -0.002 0.000 0.195 11 E C 1.379 177.991 176.600 0.020 0.000 0.975 11 E CA 0.456 56.902 56.400 0.078 0.000 0.878 11 E CB 0.701 30.455 29.700 0.090 0.000 0.845 11 E HN 0.178 nan 8.360 nan 0.000 0.488 12 G N 1.681 110.462 108.800 -0.031 0.000 2.796 12 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.226 12 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.226 12 G C -0.875 173.967 174.900 -0.096 0.000 1.381 12 G CA -0.084 44.977 45.100 -0.066 0.000 0.867 12 G HN 0.199 nan 8.290 nan 0.000 0.552 13 L N -0.233 120.926 121.223 -0.106 0.000 2.439 13 L HA 0.866 5.204 4.340 -0.002 0.000 0.270 13 L C -0.132 176.676 176.870 -0.105 0.000 0.972 13 L CA -0.629 54.156 54.840 -0.092 0.000 0.836 13 L CB 1.734 43.747 42.059 -0.077 0.000 1.255 13 L HN 0.796 nan 8.230 nan 0.000 0.404 14 R N 5.531 125.979 120.500 -0.086 0.000 2.532 14 R HA 0.479 4.818 4.340 -0.002 0.000 0.297 14 R C -0.037 176.295 176.300 0.053 0.000 0.984 14 R CA -0.707 55.340 56.100 -0.089 0.000 0.884 14 R CB 1.891 31.986 30.300 -0.341 0.000 1.182 14 R HN 0.719 nan 8.270 nan 0.000 0.442 15 L N 1.589 122.837 121.223 0.041 0.000 2.592 15 L HA 0.164 4.503 4.340 -0.002 0.000 0.227 15 L C -0.115 176.804 176.870 0.081 0.000 1.127 15 L CA 0.714 55.590 54.840 0.060 0.000 0.884 15 L CB -0.120 41.958 42.059 0.031 0.000 1.065 15 L HN 0.329 nan 8.230 nan 0.000 0.457 16 K N 0.125 120.590 120.400 0.108 0.000 2.259 16 K HA 0.483 4.802 4.320 -0.002 0.000 0.249 16 K C -0.380 176.345 176.600 0.208 0.000 0.942 16 K CA -0.601 55.756 56.287 0.117 0.000 0.816 16 K CB 2.388 34.941 32.500 0.088 0.000 1.155 16 K HN -0.123 nan 8.250 nan 0.000 0.428 17 I N 3.744 124.408 120.570 0.157 0.000 2.826 17 I HA -0.086 4.083 4.170 -0.002 0.000 0.295 17 I C -0.161 176.129 176.117 0.288 0.000 1.213 17 I CA 0.524 61.926 61.300 0.171 0.000 1.436 17 I CB -0.255 37.776 38.000 0.052 0.000 1.348 17 I HN 0.598 nan 8.210 nan 0.000 0.570 18 Y N 4.460 124.860 120.300 0.166 0.000 2.669 18 Y HA 0.671 5.220 4.550 -0.002 0.000 0.335 18 Y C -1.073 174.929 175.900 0.172 0.000 1.116 18 Y CA -1.525 56.667 58.100 0.153 0.000 1.081 18 Y CB 1.028 39.543 38.460 0.091 0.000 1.297 18 Y HN 0.239 nan 8.280 nan 0.000 0.484 19 K N 1.970 122.471 120.400 0.168 0.000 2.182 19 K HA 0.217 4.536 4.320 -0.002 0.000 0.262 19 K C -1.026 175.614 176.600 0.067 0.000 0.957 19 K CA -0.867 55.397 56.287 -0.039 0.000 0.842 19 K CB 1.291 33.732 32.500 -0.098 0.000 1.099 19 K HN 0.840 nan 8.250 nan 0.000 0.438 20 D N 0.406 120.781 120.400 -0.043 0.000 2.440 20 D HA -0.064 4.575 4.640 -0.002 0.000 0.269 20 D C 1.165 177.479 176.300 0.023 0.000 1.249 20 D CA -0.211 53.834 54.000 0.075 0.000 1.055 20 D CB -0.019 40.818 40.800 0.062 0.000 1.104 20 D HN 0.561 nan 8.370 nan 0.000 0.561 21 T N -3.125 111.456 114.554 0.045 0.000 2.929 21 T HA -0.137 4.212 4.350 -0.002 0.000 0.271 21 T C 1.050 175.701 174.700 -0.081 0.000 1.085 21 T CA 0.942 63.043 62.100 0.001 0.000 1.125 21 T CB -0.234 68.654 68.868 0.034 0.000 0.874 21 T HN 0.395 nan 8.240 nan 0.000 0.494 22 E N 0.744 120.843 120.200 -0.167 0.000 2.474 22 E HA 0.253 4.602 4.350 -0.002 0.000 0.195 22 E C 1.586 177.815 176.600 -0.618 0.000 1.039 22 E CA 0.543 56.719 56.400 -0.373 0.000 0.881 22 E CB 0.260 29.684 29.700 -0.459 0.000 0.970 22 E HN 0.738 nan 8.360 nan 0.000 0.486 23 G N 1.183 109.724 108.800 -0.432 0.000 2.141 23 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.242 23 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.242 23 G C -0.088 174.555 174.900 -0.429 0.000 0.982 23 G CA -0.055 44.811 45.100 -0.390 0.000 0.662 23 G HN 0.283 nan 8.290 nan 0.000 0.527 24 Y N -0.560 119.624 120.300 -0.192 0.000 2.310 24 Y HA 0.554 5.103 4.550 -0.002 0.000 0.326 24 Y C 0.846 176.591 175.900 -0.259 0.000 1.151 24 Y CA -1.505 56.458 58.100 -0.228 0.000 1.195 24 Y CB 0.682 39.069 38.460 -0.121 0.000 1.210 24 Y HN 0.129 nan 8.280 nan 0.000 0.483 25 Y N 1.800 122.142 120.300 0.070 0.000 2.632 25 Y HA 0.122 4.671 4.550 -0.002 0.000 0.329 25 Y C 0.521 176.331 175.900 -0.149 0.000 1.174 25 Y CA 0.071 58.136 58.100 -0.058 0.000 1.469 25 Y CB 0.129 38.576 38.460 -0.021 0.000 1.242 25 Y HN 0.530 nan 8.280 nan 0.000 0.540 26 T N 4.409 118.855 114.554 -0.181 0.000 2.841 26 T HA 0.731 5.080 4.350 -0.002 0.000 0.296 26 T C -1.250 173.216 174.700 -0.390 0.000 1.166 26 T CA -0.721 61.159 62.100 -0.365 0.000 1.007 26 T CB 2.151 70.599 68.868 -0.700 0.000 1.253 26 T HN 0.505 nan 8.240 nan 0.000 0.511 27 I N -0.624 119.922 120.570 -0.040 0.000 3.093 27 I HA 0.575 4.744 4.170 -0.002 0.000 0.308 27 I C 0.585 176.907 176.117 0.341 0.000 1.303 27 I CA 0.378 61.825 61.300 0.246 0.000 0.975 27 I CB 1.584 39.687 38.000 0.171 0.000 1.286 27 I HN 0.926 nan 8.210 nan 0.000 0.459 28 G N 4.097 113.076 108.800 0.297 0.000 2.583 28 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.292 28 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.292 28 G C -0.088 174.907 174.900 0.158 0.000 1.203 28 G CA 0.451 45.658 45.100 0.177 0.000 0.987 28 G HN 0.759 nan 8.290 nan 0.000 0.554 29 I N 2.669 123.283 120.570 0.073 0.000 2.325 29 I HA 0.484 4.653 4.170 -0.002 0.000 0.285 29 I C 1.366 177.598 176.117 0.193 0.000 1.128 29 I CA 0.872 62.131 61.300 -0.067 0.000 1.261 29 I CB 0.313 37.919 38.000 -0.656 0.000 1.529 29 I HN 1.761 nan 8.210 nan 0.000 0.557 30 G N 2.759 111.751 108.800 0.320 0.000 2.221 30 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.265 30 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.265 30 G C 0.166 175.214 174.900 0.247 0.000 1.041 30 G CA 0.003 45.326 45.100 0.371 0.000 0.807 30 G HN 0.737 nan 8.290 nan 0.000 0.502 31 H N -0.302 118.857 119.070 0.147 0.000 3.004 31 H HA 0.512 5.067 4.556 -0.002 0.000 0.267 31 H C 0.746 176.067 175.328 -0.011 0.000 1.165 31 H CA -0.792 55.287 56.048 0.052 0.000 1.450 31 H CB 0.349 30.165 29.762 0.089 0.000 1.488 31 H HN 0.381 nan 8.280 nan 0.000 0.478 32 L N 5.478 126.451 121.223 -0.416 0.000 2.499 32 L HA 0.036 4.375 4.340 -0.002 0.000 0.273 32 L C -0.162 176.522 176.870 -0.310 0.000 1.195 32 L CA 0.565 55.231 54.840 -0.290 0.000 0.882 32 L CB 0.265 42.172 42.059 -0.253 0.000 1.133 32 L HN 0.871 nan 8.230 nan 0.000 0.483 33 L N 3.011 124.173 121.223 -0.101 0.000 2.286 33 L HA 0.283 4.622 4.340 -0.002 0.000 0.203 33 L C 0.772 177.623 176.870 -0.031 0.000 1.068 33 L CA 0.675 55.505 54.840 -0.017 0.000 0.811 33 L CB 0.071 42.164 42.059 0.058 0.000 0.989 33 L HN 0.803 nan 8.230 nan 0.000 0.467 34 T N -1.917 112.627 114.554 -0.018 0.000 2.827 34 T HA 0.203 4.552 4.350 -0.002 0.000 0.328 34 T C -0.465 174.176 174.700 -0.097 0.000 1.598 34 T CA -0.624 61.450 62.100 -0.043 0.000 1.043 34 T CB 1.527 70.411 68.868 0.026 0.000 1.447 34 T HN -0.037 nan 8.240 nan 0.000 0.491 35 K N 0.975 121.239 120.400 -0.227 0.000 2.367 35 K HA 0.186 4.505 4.320 -0.002 0.000 0.194 35 K C 0.961 177.516 176.600 -0.074 0.000 1.027 35 K CA -0.028 55.986 56.287 -0.456 0.000 1.075 35 K CB 0.434 32.523 32.500 -0.684 0.000 0.845 35 K HN 0.550 nan 8.250 nan 0.000 0.529 36 S N 2.334 118.036 115.700 0.004 0.000 2.562 36 S HA 0.101 4.570 4.470 -0.002 0.000 0.281 36 S C -1.478 173.222 174.600 0.167 0.000 1.333 36 S CA -1.183 57.061 58.200 0.073 0.000 1.052 36 S CB 0.797 64.030 63.200 0.055 0.000 0.884 36 S HN -0.010 nan 8.310 nan 0.000 0.506 37 P HA 0.063 nan 4.420 nan 0.000 0.245 37 P C 0.192 177.660 177.300 0.281 0.000 1.212 37 P CA 0.134 63.334 63.100 0.167 0.000 0.774 37 P CB -0.061 31.697 31.700 0.096 0.000 0.999 38 S N 0.516 116.353 115.700 0.229 0.000 2.439 38 S HA 0.170 4.639 4.470 -0.002 0.000 0.282 38 S C 1.072 175.709 174.600 0.061 0.000 1.170 38 S CA -0.717 57.574 58.200 0.151 0.000 1.054 38 S CB 0.106 63.346 63.200 0.067 0.000 0.956 38 S HN -0.121 nan 8.310 nan 0.000 0.490 39 L N 6.077 127.266 121.223 -0.057 0.000 2.131 39 L HA 0.020 4.359 4.340 -0.002 0.000 0.210 39 L C 1.685 178.393 176.870 -0.269 0.000 1.092 39 L CA 1.865 56.437 54.840 -0.447 0.000 0.759 39 L CB -0.743 41.143 42.059 -0.288 0.000 0.903 39 L HN 0.646 nan 8.230 nan 0.000 0.435 40 N N -0.059 118.570 118.700 -0.118 0.000 2.188 40 N HA -0.071 4.668 4.740 -0.002 0.000 0.184 40 N C 1.852 177.319 175.510 -0.073 0.000 1.018 40 N CA 1.365 54.366 53.050 -0.082 0.000 0.858 40 N CB -0.426 38.038 38.487 -0.040 0.000 0.989 40 N HN 0.495 nan 8.380 nan 0.000 0.426 41 A N 0.544 123.332 122.820 -0.053 0.000 1.933 41 A HA 0.044 4.363 4.320 -0.002 0.000 0.218 41 A C 2.260 179.815 177.584 -0.048 0.000 1.175 41 A CA 1.764 53.784 52.037 -0.029 0.000 0.628 41 A CB -0.832 18.172 19.000 0.006 0.000 0.814 41 A HN 0.302 nan 8.150 nan 0.000 0.444 42 A N -0.215 122.539 122.820 -0.110 0.000 1.898 42 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 42 A C 2.098 179.620 177.584 -0.102 0.000 1.181 42 A CA 1.733 53.694 52.037 -0.126 0.000 0.620 42 A CB -0.381 18.413 19.000 -0.344 0.000 0.819 42 A HN 0.522 nan 8.150 nan 0.000 0.442 43 K N -0.492 119.833 120.400 -0.126 0.000 2.148 43 K HA -0.079 4.240 4.320 -0.002 0.000 0.204 43 K C 2.403 178.977 176.600 -0.043 0.000 1.050 43 K CA 1.226 57.465 56.287 -0.080 0.000 0.942 43 K CB -0.152 32.298 32.500 -0.083 0.000 0.724 43 K HN 0.437 nan 8.250 nan 0.000 0.446 44 S N 0.849 116.525 115.700 -0.039 0.000 2.355 44 S HA -0.129 4.340 4.470 -0.002 0.000 0.222 44 S C 1.762 176.357 174.600 -0.009 0.000 1.031 44 S CA 1.102 59.289 58.200 -0.021 0.000 0.993 44 S CB -0.045 63.145 63.200 -0.018 0.000 0.859 44 S HN 0.193 nan 8.310 nan 0.000 0.453 45 E N 1.004 121.201 120.200 -0.005 0.000 2.085 45 E HA -0.132 4.217 4.350 -0.002 0.000 0.194 45 E C 2.073 178.689 176.600 0.027 0.000 0.994 45 E CA 0.832 57.240 56.400 0.014 0.000 0.801 45 E CB -0.657 29.055 29.700 0.020 0.000 0.743 45 E HN 0.457 nan 8.360 nan 0.000 0.453 46 L N 1.864 123.098 121.223 0.018 0.000 2.017 46 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 46 L C 1.554 178.428 176.870 0.007 0.000 1.073 46 L CA 1.993 56.846 54.840 0.022 0.000 0.745 46 L CB -0.581 41.485 42.059 0.011 0.000 0.894 46 L HN -0.096 nan 8.230 nan 0.000 0.432 47 D N -0.369 120.031 120.400 -0.000 0.000 2.149 47 D HA -0.234 4.405 4.640 -0.002 0.000 0.198 47 D C 2.164 178.464 176.300 0.000 0.000 0.990 47 D CA 1.490 55.489 54.000 -0.002 0.000 0.839 47 D CB -0.089 40.708 40.800 -0.005 0.000 0.948 47 D HN 0.412 nan 8.370 nan 0.000 0.460 48 K N 0.445 120.847 120.400 0.004 0.000 2.057 48 K HA -0.055 4.264 4.320 -0.002 0.000 0.206 48 K C 1.954 178.559 176.600 0.009 0.000 1.050 48 K CA 1.272 57.563 56.287 0.007 0.000 0.935 48 K CB -0.040 32.466 32.500 0.010 0.000 0.715 48 K HN 0.036 nan 8.250 nan 0.000 0.439 49 A N 0.941 123.769 122.820 0.012 0.000 1.930 49 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 49 A C 1.937 179.509 177.584 -0.021 0.000 1.175 49 A CA 1.177 53.215 52.037 0.001 0.000 0.627 49 A CB -0.308 18.691 19.000 -0.001 0.000 0.815 49 A HN 0.304 nan 8.150 nan 0.000 0.443 50 I N -1.757 118.802 120.570 -0.018 0.000 2.703 50 I HA 0.129 4.298 4.170 -0.002 0.000 0.259 50 I C 1.810 177.922 176.117 -0.008 0.000 1.151 50 I CA 1.397 62.687 61.300 -0.018 0.000 1.470 50 I CB -1.325 36.666 38.000 -0.014 0.000 1.112 50 I HN 0.530 nan 8.210 nan 0.000 0.437 51 G N 2.535 111.332 108.800 -0.005 0.000 2.131 51 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.201 51 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.201 51 G C 0.368 175.267 174.900 -0.002 0.000 1.000 51 G CA 0.320 45.419 45.100 -0.002 0.000 0.680 51 G HN 0.594 nan 8.290 nan 0.000 0.514 52 R N -1.921 118.577 120.500 -0.003 0.000 2.741 52 R HA 0.494 4.833 4.340 -0.002 0.000 0.274 52 R C -1.462 174.837 176.300 -0.003 0.000 1.029 52 R CA -0.970 55.129 56.100 -0.002 0.000 0.880 52 R CB 0.042 30.341 30.300 -0.002 0.000 1.264 52 R HN -0.012 nan 8.270 nan 0.000 0.465 53 N N 0.132 118.831 118.700 -0.003 0.000 2.402 53 N HA 0.204 4.943 4.740 -0.002 0.000 0.252 53 N C -0.218 175.290 175.510 -0.003 0.000 1.118 53 N CA -0.242 52.806 53.050 -0.004 0.000 0.945 53 N CB 0.754 39.239 38.487 -0.004 0.000 1.147 53 N HN 0.514 nan 8.380 nan 0.000 0.495 54 C N 1.214 120.512 119.300 -0.003 0.000 2.674 54 C HA 0.232 4.691 4.460 -0.002 0.000 0.276 54 C C 1.135 176.124 174.990 -0.001 0.000 1.300 54 C CA -0.347 58.670 59.018 -0.001 0.000 1.732 54 C CB -1.348 26.393 27.740 0.002 0.000 2.076 54 C HN 0.938 nan 8.230 nan 0.000 0.548 55 N N 0.157 118.853 118.700 -0.006 0.000 2.754 55 N HA -0.144 4.595 4.740 -0.002 0.000 0.248 55 N C 0.739 176.246 175.510 -0.006 0.000 1.093 55 N CA 1.441 54.486 53.050 -0.007 0.000 0.699 55 N CB -1.431 37.054 38.487 -0.003 0.000 1.016 55 N HN 0.940 nan 8.380 nan 0.000 0.552 56 G N -2.370 106.424 108.800 -0.009 0.000 2.168 56 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.263 56 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.263 56 G C 0.248 175.160 174.900 0.020 0.000 0.977 56 G CA 1.190 46.288 45.100 -0.005 0.000 0.659 56 G HN 1.629 nan 8.290 nan 0.000 0.533 57 V N 0.239 120.164 119.914 0.019 0.000 2.789 57 V HA 0.893 5.012 4.120 -0.002 0.000 0.311 57 V C -0.035 176.074 176.094 0.024 0.000 1.073 57 V CA -0.565 61.752 62.300 0.029 0.000 0.921 57 V CB 2.037 33.876 31.823 0.026 0.000 1.009 57 V HN 1.046 nan 8.190 nan 0.000 0.426 58 I N 2.293 122.882 120.570 0.031 0.000 3.239 58 I HA 0.875 5.044 4.170 -0.002 0.000 0.314 58 I C 0.099 176.229 176.117 0.022 0.000 1.126 58 I CA -0.490 60.825 61.300 0.023 0.000 0.973 58 I CB 2.228 40.243 38.000 0.025 0.000 1.252 58 I HN 0.803 nan 8.210 nan 0.000 0.463 59 T N -1.315 113.249 114.554 0.017 0.000 2.912 59 T HA 0.300 4.649 4.350 -0.002 0.000 0.280 59 T C 0.774 175.485 174.700 0.018 0.000 0.989 59 T CA -0.504 61.605 62.100 0.015 0.000 0.995 59 T CB 1.752 70.626 68.868 0.010 0.000 1.077 59 T HN 0.920 nan 8.240 nan 0.000 0.531 60 K N 0.132 120.541 120.400 0.015 0.000 2.097 60 K HA -0.166 4.153 4.320 -0.002 0.000 0.206 60 K C 1.303 177.917 176.600 0.024 0.000 1.049 60 K CA 1.765 58.062 56.287 0.017 0.000 0.933 60 K CB -0.331 32.175 32.500 0.010 0.000 0.717 60 K HN 0.612 nan 8.250 nan 0.000 0.442 61 D N 0.963 121.374 120.400 0.018 0.000 2.117 61 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 61 D C 1.732 178.048 176.300 0.026 0.000 0.987 61 D CA 1.192 55.203 54.000 0.019 0.000 0.829 61 D CB -0.047 40.759 40.800 0.010 0.000 0.961 61 D HN 0.401 nan 8.370 nan 0.000 0.460 62 E N 0.601 120.813 120.200 0.021 0.000 2.077 62 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 62 E C 2.128 178.746 176.600 0.030 0.000 0.989 62 E CA 0.946 57.357 56.400 0.018 0.000 0.800 62 E CB -0.029 29.677 29.700 0.009 0.000 0.746 62 E HN 0.177 nan 8.360 nan 0.000 0.452 63 A N 1.241 124.085 122.820 0.041 0.000 1.883 63 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 63 A C 1.947 179.602 177.584 0.118 0.000 1.186 63 A CA 1.709 53.783 52.037 0.061 0.000 0.624 63 A CB -0.458 18.570 19.000 0.047 0.000 0.822 63 A HN 0.152 nan 8.150 nan 0.000 0.444 64 E N -0.739 119.533 120.200 0.119 0.000 2.150 64 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 64 E C 2.044 178.761 176.600 0.195 0.000 0.985 64 E CA 1.347 57.866 56.400 0.198 0.000 0.814 64 E CB -0.052 29.721 29.700 0.121 0.000 0.752 64 E HN 0.678 nan 8.360 nan 0.000 0.466 65 K N 0.660 121.127 120.400 0.111 0.000 2.025 65 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 65 K C 1.969 178.636 176.600 0.111 0.000 1.049 65 K CA 0.888 57.224 56.287 0.082 0.000 0.933 65 K CB -0.032 32.490 32.500 0.038 0.000 0.714 65 K HN 0.079 nan 8.250 nan 0.000 0.438 66 L N 0.275 121.554 121.223 0.093 0.000 2.079 66 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 66 L C 2.372 179.408 176.870 0.278 0.000 1.081 66 L CA 1.403 56.277 54.840 0.055 0.000 0.752 66 L CB -0.425 41.561 42.059 -0.122 0.000 0.896 66 L HN 0.295 nan 8.230 nan 0.000 0.433 67 F N 0.801 120.850 119.950 0.164 0.000 2.102 67 F HA -0.278 4.248 4.527 -0.002 0.000 0.298 67 F C 2.488 178.491 175.800 0.338 0.000 1.105 67 F CA 1.145 59.316 58.000 0.286 0.000 1.239 67 F CB 0.029 39.185 39.000 0.259 0.000 0.991 67 F HN 0.191 nan 8.300 nan 0.000 0.474 68 N N 0.574 119.430 118.700 0.261 0.000 2.120 68 N HA -0.204 4.535 4.740 -0.002 0.000 0.188 68 N C 1.671 177.274 175.510 0.155 0.000 1.024 68 N CA 1.494 54.648 53.050 0.174 0.000 0.852 68 N CB -0.566 37.963 38.487 0.071 0.000 1.003 68 N HN 0.512 nan 8.380 nan 0.000 0.424 69 Q N 0.323 120.213 119.800 0.150 0.000 2.084 69 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 69 Q C 1.040 177.129 176.000 0.148 0.000 0.978 69 Q CA 1.102 56.978 55.803 0.121 0.000 0.844 69 Q CB -0.012 28.784 28.738 0.097 0.000 0.898 69 Q HN 0.339 nan 8.270 nan 0.000 0.426 70 D N -0.102 120.439 120.400 0.236 0.000 2.144 70 D HA -0.099 4.540 4.640 -0.002 0.000 0.200 70 D C 1.943 178.394 176.300 0.251 0.000 0.978 70 D CA 0.759 54.913 54.000 0.257 0.000 0.833 70 D CB -0.023 41.014 40.800 0.396 0.000 0.961 70 D HN 0.040 nan 8.370 nan 0.000 0.470 71 V N 0.948 120.975 119.914 0.187 0.000 2.379 71 V HA -0.214 3.904 4.120 -0.002 0.000 0.245 71 V C 2.106 178.202 176.094 0.004 0.000 1.044 71 V CA 1.743 64.044 62.300 0.002 0.000 1.036 71 V CB -0.395 31.154 31.823 -0.457 0.000 0.664 71 V HN 0.091 nan 8.190 nan 0.000 0.453 72 D N 0.372 120.796 120.400 0.039 0.000 2.104 72 D HA -0.174 4.465 4.640 -0.002 0.000 0.194 72 D C 2.120 178.431 176.300 0.019 0.000 0.994 72 D CA 1.609 55.629 54.000 0.032 0.000 0.830 72 D CB -0.149 40.681 40.800 0.051 0.000 0.959 72 D HN 0.364 nan 8.370 nan 0.000 0.452 73 A N 0.405 123.247 122.820 0.037 0.000 1.902 73 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 73 A C 2.378 179.963 177.584 0.002 0.000 1.181 73 A CA 2.228 54.276 52.037 0.018 0.000 0.623 73 A CB -1.118 17.897 19.000 0.025 0.000 0.818 73 A HN 0.346 nan 8.150 nan 0.000 0.443 74 A N -0.586 122.250 122.820 0.026 0.000 1.902 74 A HA -0.005 4.314 4.320 -0.002 0.000 0.217 74 A C 2.245 179.813 177.584 -0.027 0.000 1.181 74 A CA 1.818 53.869 52.037 0.024 0.000 0.623 74 A CB -0.957 18.110 19.000 0.113 0.000 0.818 74 A HN 0.389 nan 8.150 nan 0.000 0.443 75 V N 0.192 120.079 119.914 -0.045 0.000 2.295 75 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 75 V C 2.743 178.748 176.094 -0.148 0.000 1.049 75 V CA 2.062 64.290 62.300 -0.120 0.000 1.024 75 V CB -0.805 30.963 31.823 -0.092 0.000 0.648 75 V HN 0.438 nan 8.190 nan 0.000 0.447 76 R N 0.606 121.055 120.500 -0.085 0.000 2.105 76 R HA -0.099 4.239 4.340 -0.002 0.000 0.239 76 R C 2.413 178.667 176.300 -0.077 0.000 1.135 76 R CA 1.498 57.554 56.100 -0.074 0.000 0.967 76 R CB -1.527 28.751 30.300 -0.038 0.000 0.861 76 R HN 0.579 nan 8.270 nan 0.000 0.442 77 G N 0.857 109.619 108.800 -0.063 0.000 2.421 77 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.216 77 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.216 77 G C 1.666 176.524 174.900 -0.071 0.000 1.171 77 G CA 0.514 45.582 45.100 -0.054 0.000 0.775 77 G HN 0.244 nan 8.290 nan 0.000 0.543 78 I N 0.484 120.991 120.570 -0.105 0.000 2.163 78 I HA -0.153 4.016 4.170 -0.002 0.000 0.243 78 I C 2.623 178.652 176.117 -0.145 0.000 1.085 78 I CA 0.839 62.063 61.300 -0.127 0.000 1.347 78 I CB -0.148 37.723 38.000 -0.215 0.000 1.044 78 I HN 0.115 nan 8.210 nan 0.000 0.408 79 L N -0.035 121.069 121.223 -0.199 0.000 2.265 79 L HA -0.156 4.183 4.340 -0.002 0.000 0.215 79 L C 2.265 179.089 176.870 -0.077 0.000 1.117 79 L CA 1.132 55.879 54.840 -0.156 0.000 0.782 79 L CB -0.463 41.494 42.059 -0.170 0.000 0.914 79 L HN 0.220 nan 8.230 nan 0.000 0.441 80 R N -1.065 119.397 120.500 -0.063 0.000 2.290 80 R HA 0.079 4.418 4.340 -0.002 0.000 0.197 80 R C 0.731 177.016 176.300 -0.026 0.000 0.913 80 R CA -0.191 55.886 56.100 -0.037 0.000 1.040 80 R CB 0.066 30.346 30.300 -0.032 0.000 0.992 80 R HN 0.179 nan 8.270 nan 0.000 0.500 81 N N 1.017 119.699 118.700 -0.029 0.000 2.422 81 N HA 0.073 4.812 4.740 -0.002 0.000 0.264 81 N C 0.527 176.034 175.510 -0.005 0.000 1.063 81 N CA 0.079 53.120 53.050 -0.015 0.000 0.959 81 N CB 1.615 40.093 38.487 -0.014 0.000 1.087 81 N HN 0.082 nan 8.380 nan 0.000 0.483 82 A N 4.250 127.070 122.820 -0.001 0.000 2.070 82 A HA -0.128 4.191 4.320 -0.002 0.000 0.220 82 A C 1.788 179.379 177.584 0.011 0.000 1.159 82 A CA 1.357 53.397 52.037 0.005 0.000 0.656 82 A CB 0.021 19.023 19.000 0.003 0.000 0.800 82 A HN 0.612 nan 8.150 nan 0.000 0.453 83 K N -0.627 119.780 120.400 0.012 0.000 2.284 83 K HA 0.296 4.615 4.320 -0.002 0.000 0.198 83 K C 1.603 178.219 176.600 0.028 0.000 1.048 83 K CA 0.598 56.896 56.287 0.018 0.000 0.987 83 K CB -0.236 32.276 32.500 0.019 0.000 0.800 83 K HN 0.502 nan 8.250 nan 0.000 0.486 84 L N 0.061 121.300 121.223 0.027 0.000 2.168 84 L HA 0.084 4.423 4.340 -0.002 0.000 0.203 84 L C 2.298 179.211 176.870 0.072 0.000 1.078 84 L CA 0.650 55.517 54.840 0.045 0.000 0.780 84 L CB -0.301 41.774 42.059 0.027 0.000 0.939 84 L HN 0.079 nan 8.230 nan 0.000 0.451 85 K N 0.870 121.295 120.400 0.043 0.000 2.044 85 K HA -0.178 4.141 4.320 -0.002 0.000 0.210 85 K C -0.553 176.114 176.600 0.112 0.000 1.049 85 K CA 1.782 58.107 56.287 0.063 0.000 0.927 85 K CB -0.797 31.717 32.500 0.023 0.000 0.713 85 K HN 0.177 nan 8.250 nan 0.000 0.443 86 P HA -0.123 nan 4.420 nan 0.000 0.218 86 P C 1.450 178.801 177.300 0.084 0.000 1.149 86 P CA 1.063 64.204 63.100 0.069 0.000 0.817 86 P CB 0.003 31.727 31.700 0.041 0.000 0.785 87 V N -0.959 119.013 119.914 0.097 0.000 2.323 87 V HA -0.232 3.887 4.120 -0.002 0.000 0.244 87 V C 2.598 178.774 176.094 0.138 0.000 1.041 87 V CA 1.583 63.943 62.300 0.100 0.000 1.025 87 V CB -1.567 30.310 31.823 0.090 0.000 0.656 87 V HN -0.034 nan 8.190 nan 0.000 0.451 88 Y N 1.427 121.756 120.300 0.049 0.000 2.165 88 Y HA -0.260 4.289 4.550 -0.003 0.000 0.286 88 Y C 2.369 178.296 175.900 0.046 0.000 1.155 88 Y CA 2.067 60.198 58.100 0.051 0.000 1.164 88 Y CB -0.231 38.251 38.460 0.035 0.000 0.978 88 Y HN 0.299 nan 8.280 nan 0.000 0.513 89 D N -0.939 119.591 120.400 0.217 0.000 2.178 89 D HA -0.158 4.481 4.640 -0.002 0.000 0.201 89 D C 2.372 178.698 176.300 0.043 0.000 0.980 89 D CA 1.557 55.633 54.000 0.126 0.000 0.842 89 D CB -0.364 40.505 40.800 0.116 0.000 0.948 89 D HN 0.477 nan 8.370 nan 0.000 0.472 90 S N -0.713 115.015 115.700 0.046 0.000 2.496 90 S HA 0.032 4.501 4.470 -0.002 0.000 0.224 90 S C 1.004 175.632 174.600 0.047 0.000 0.996 90 S CA -0.131 58.093 58.200 0.040 0.000 0.927 90 S CB -0.054 63.174 63.200 0.045 0.000 0.774 90 S HN 0.074 nan 8.310 nan 0.000 0.524 91 L N 2.891 124.120 121.223 0.010 0.000 2.421 91 L HA 0.388 4.727 4.340 -0.002 0.000 0.263 91 L C 0.457 177.285 176.870 -0.070 0.000 1.122 91 L CA -0.949 53.900 54.840 0.016 0.000 0.804 91 L CB 0.563 42.623 42.059 0.002 0.000 1.150 91 L HN 0.401 nan 8.230 nan 0.000 0.457 92 D N 0.960 121.325 120.400 -0.058 0.000 2.377 92 D HA 0.102 4.740 4.640 -0.002 0.000 0.245 92 D C 0.748 176.954 176.300 -0.156 0.000 1.196 92 D CA -0.177 53.766 54.000 -0.095 0.000 0.962 92 D CB 1.513 42.256 40.800 -0.095 0.000 1.127 92 D HN 0.575 nan 8.370 nan 0.000 0.471 93 A N 0.990 123.733 122.820 -0.129 0.000 1.908 93 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 93 A C 2.338 179.829 177.584 -0.156 0.000 1.181 93 A CA 1.641 53.606 52.037 -0.120 0.000 0.627 93 A CB -0.898 18.076 19.000 -0.042 0.000 0.818 93 A HN 0.457 nan 8.150 nan 0.000 0.445 94 V N -0.196 119.580 119.914 -0.229 0.000 2.307 94 V HA -0.246 3.873 4.120 -0.002 0.000 0.245 94 V C 2.595 178.385 176.094 -0.506 0.000 1.045 94 V CA 2.180 64.209 62.300 -0.453 0.000 1.024 94 V CB -0.811 30.632 31.823 -0.632 0.000 0.651 94 V HN 0.526 nan 8.190 nan 0.000 0.449 95 R N 0.219 120.484 120.500 -0.392 0.000 2.120 95 R HA -0.129 4.210 4.340 -0.002 0.000 0.234 95 R C 2.155 178.304 176.300 -0.252 0.000 1.123 95 R CA 1.358 57.257 56.100 -0.335 0.000 0.975 95 R CB -0.418 29.772 30.300 -0.184 0.000 0.866 95 R HN 0.481 nan 8.270 nan 0.000 0.446 96 N N 0.309 118.879 118.700 -0.216 0.000 2.364 96 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 96 N C 1.510 176.961 175.510 -0.100 0.000 1.022 96 N CA 0.849 53.792 53.050 -0.178 0.000 0.883 96 N CB -0.230 37.991 38.487 -0.443 0.000 0.965 96 N HN 0.229 nan 8.380 nan 0.000 0.438 97 C N 0.224 119.420 119.300 -0.174 0.000 2.440 97 C HA 0.076 4.535 4.460 -0.002 0.000 0.278 97 C C 2.743 177.611 174.990 -0.204 0.000 1.295 97 C CA 0.540 59.484 59.018 -0.124 0.000 1.738 97 C CB -1.108 26.602 27.740 -0.051 0.000 1.987 97 C HN 0.466 nan 8.230 nan 0.000 0.492 98 A N 0.094 122.661 122.820 -0.422 0.000 1.930 98 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 98 A C 2.014 179.372 177.584 -0.377 0.000 1.175 98 A CA 1.469 53.126 52.037 -0.633 0.000 0.627 98 A CB -0.554 17.517 19.000 -1.548 0.000 0.815 98 A HN 0.501 nan 8.150 nan 0.000 0.443 99 L N -0.003 121.144 121.223 -0.126 0.000 2.056 99 L HA -0.057 4.282 4.340 -0.002 0.000 0.207 99 L C 2.168 179.096 176.870 0.096 0.000 1.078 99 L CA 1.625 56.581 54.840 0.194 0.000 0.749 99 L CB -0.379 41.860 42.059 0.299 0.000 0.901 99 L HN 0.428 nan 8.230 nan 0.000 0.433 100 I N -0.307 120.305 120.570 0.070 0.000 2.286 100 I HA -0.289 3.880 4.170 -0.002 0.000 0.248 100 I C 2.371 178.527 176.117 0.064 0.000 1.115 100 I CA 1.273 62.612 61.300 0.065 0.000 1.392 100 I CB -0.661 37.360 38.000 0.035 0.000 1.065 100 I HN 0.443 nan 8.210 nan 0.000 0.418 101 N N 1.469 120.179 118.700 0.016 0.000 2.043 101 N HA -0.203 4.536 4.740 -0.002 0.000 0.193 101 N C 1.980 177.564 175.510 0.123 0.000 1.037 101 N CA 1.813 54.896 53.050 0.055 0.000 0.851 101 N CB -0.113 38.395 38.487 0.035 0.000 1.027 101 N HN 0.278 nan 8.380 nan 0.000 0.422 102 M N 0.024 119.646 119.600 0.037 0.000 2.108 102 M HA -0.143 4.336 4.480 -0.002 0.000 0.261 102 M C 2.230 178.503 176.300 -0.046 0.000 1.066 102 M CA 1.131 56.375 55.300 -0.094 0.000 1.107 102 M CB -0.177 32.242 32.600 -0.302 0.000 1.356 102 M HN -0.042 nan 8.290 nan 0.000 0.406 103 V N -0.288 119.635 119.914 0.014 0.000 2.427 103 V HA -0.260 3.858 4.120 -0.002 0.000 0.248 103 V C 2.083 178.231 176.094 0.089 0.000 1.051 103 V CA 1.744 64.061 62.300 0.028 0.000 1.048 103 V CB -0.747 31.094 31.823 0.031 0.000 0.666 103 V HN 0.374 nan 8.190 nan 0.000 0.456 104 F N 0.575 120.527 119.950 0.003 0.000 2.171 104 F HA -0.232 4.294 4.527 -0.002 0.000 0.300 104 F C 2.542 178.374 175.800 0.054 0.000 1.090 104 F CA 2.344 60.367 58.000 0.039 0.000 1.293 104 F CB -0.096 38.945 39.000 0.069 0.000 1.013 104 F HN 0.132 nan 8.300 nan 0.000 0.486 105 Q N 0.018 119.993 119.800 0.292 0.000 2.062 105 Q HA -0.144 4.195 4.340 -0.002 0.000 0.196 105 Q C 1.942 178.001 176.000 0.098 0.000 0.967 105 Q CA 1.788 57.724 55.803 0.222 0.000 0.832 105 Q CB -0.029 28.878 28.738 0.281 0.000 0.899 105 Q HN 0.622 nan 8.270 nan 0.000 0.442 106 M N -2.565 117.056 119.600 0.035 0.000 2.313 106 M HA 0.418 4.897 4.480 -0.002 0.000 0.273 106 M C 0.441 176.738 176.300 -0.005 0.000 1.049 106 M CA 0.448 55.759 55.300 0.019 0.000 1.004 106 M CB 1.439 34.035 32.600 -0.005 0.000 1.461 106 M HN 0.092 nan 8.290 nan 0.000 0.514 107 G N 2.418 111.203 108.800 -0.025 0.000 2.730 107 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.686 107 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.686 107 G C -0.025 174.862 174.900 -0.021 0.000 1.343 107 G CA 0.117 45.197 45.100 -0.034 0.000 0.826 107 G HN 0.696 nan 8.290 nan 0.000 0.582 108 E N -0.583 119.604 120.200 -0.021 0.000 2.085 108 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 108 E C 2.340 178.940 176.600 0.001 0.000 0.994 108 E CA 2.457 58.849 56.400 -0.013 0.000 0.801 108 E CB -0.363 29.326 29.700 -0.018 0.000 0.743 108 E HN 0.648 nan 8.360 nan 0.000 0.453 109 T N 0.114 114.669 114.554 0.002 0.000 2.674 109 T HA -0.098 4.251 4.350 -0.002 0.000 0.265 109 T C 1.875 176.599 174.700 0.040 0.000 1.039 109 T CA 1.229 63.338 62.100 0.015 0.000 1.150 109 T CB -0.925 67.946 68.868 0.006 0.000 0.864 109 T HN 0.446 nan 8.240 nan 0.000 0.427 110 G N 1.474 110.301 108.800 0.044 0.000 2.491 110 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.218 110 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.218 110 G C 1.720 176.719 174.900 0.164 0.000 1.180 110 G CA 1.160 46.316 45.100 0.095 0.000 0.774 110 G HN 0.446 nan 8.290 nan 0.000 0.562 111 V N 1.708 121.656 119.914 0.056 0.000 2.343 111 V HA -0.132 3.987 4.120 -0.002 0.000 0.247 111 V C 3.337 179.500 176.094 0.114 0.000 1.051 111 V CA 1.933 64.234 62.300 0.002 0.000 1.036 111 V CB -1.029 30.723 31.823 -0.119 0.000 0.654 111 V HN 0.489 nan 8.190 nan 0.000 0.451 112 A N 0.721 123.586 122.820 0.076 0.000 2.084 112 A HA -0.126 4.193 4.320 -0.002 0.000 0.221 112 A C 2.287 179.929 177.584 0.098 0.000 1.161 112 A CA 1.780 53.858 52.037 0.069 0.000 0.653 112 A CB -1.016 18.006 19.000 0.037 0.000 0.802 112 A HN 0.579 nan 8.150 nan 0.000 0.457 113 G N -1.980 106.901 108.800 0.134 0.000 2.598 113 G HA2 0.039 3.997 3.960 -0.002 0.000 0.215 113 G HA3 0.039 3.997 3.960 -0.002 0.000 0.215 113 G C 0.602 175.529 174.900 0.044 0.000 1.131 113 G CA 0.080 45.224 45.100 0.072 0.000 0.785 113 G HN 0.474 nan 8.290 nan 0.000 0.539 114 F N 1.973 121.900 119.950 -0.039 0.000 2.913 114 F HA 0.173 4.698 4.527 -0.003 0.000 0.306 114 F C 2.057 177.831 175.800 -0.043 0.000 1.205 114 F CA -0.427 57.548 58.000 -0.042 0.000 1.359 114 F CB -0.115 38.843 39.000 -0.069 0.000 1.260 114 F HN -0.050 nan 8.300 nan 0.000 0.545 115 T N -0.403 114.195 114.554 0.074 0.000 2.620 115 T HA -0.290 4.059 4.350 -0.002 0.000 0.267 115 T C 2.002 176.716 174.700 0.023 0.000 1.044 115 T CA 1.874 63.996 62.100 0.036 0.000 1.161 115 T CB -0.141 68.730 68.868 0.005 0.000 0.862 115 T HN 0.375 nan 8.240 nan 0.000 0.438 116 N N 0.794 119.501 118.700 0.011 0.000 2.120 116 N HA -0.031 4.708 4.740 -0.002 0.000 0.188 116 N C 2.235 177.750 175.510 0.007 0.000 1.024 116 N CA 1.130 54.180 53.050 0.000 0.000 0.852 116 N CB -0.545 37.935 38.487 -0.011 0.000 1.003 116 N HN 0.295 nan 8.380 nan 0.000 0.424 117 S N 1.239 116.967 115.700 0.047 0.000 2.368 117 S HA 0.054 4.523 4.470 -0.002 0.000 0.224 117 S C 2.157 176.734 174.600 -0.038 0.000 1.029 117 S CA 0.523 58.738 58.200 0.025 0.000 0.988 117 S CB -0.193 63.072 63.200 0.109 0.000 0.838 117 S HN 0.239 nan 8.310 nan 0.000 0.462 118 L N 1.034 122.251 121.223 -0.010 0.000 2.046 118 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 118 L C 2.636 179.483 176.870 -0.039 0.000 1.077 118 L CA 1.319 56.138 54.840 -0.035 0.000 0.747 118 L CB -0.497 41.565 42.059 0.005 0.000 0.896 118 L HN 0.253 nan 8.230 nan 0.000 0.432 119 R N -0.483 119.999 120.500 -0.030 0.000 2.092 119 R HA -0.106 4.233 4.340 -0.002 0.000 0.231 119 R C 2.275 178.532 176.300 -0.072 0.000 1.119 119 R CA 1.223 57.297 56.100 -0.042 0.000 0.970 119 R CB -0.335 29.945 30.300 -0.034 0.000 0.864 119 R HN 0.318 nan 8.270 nan 0.000 0.440 120 M N 0.547 120.101 119.600 -0.077 0.000 2.175 120 M HA -0.135 4.344 4.480 -0.002 0.000 0.264 120 M C 2.123 178.322 176.300 -0.168 0.000 1.063 120 M CA 1.572 56.803 55.300 -0.114 0.000 1.119 120 M CB -0.183 32.367 32.600 -0.085 0.000 1.377 120 M HN 0.116 nan 8.290 nan 0.000 0.415 121 L N -0.568 120.580 121.223 -0.124 0.000 2.046 121 L HA -0.251 4.088 4.340 -0.002 0.000 0.208 121 L C 2.551 179.353 176.870 -0.115 0.000 1.077 121 L CA 1.427 56.217 54.840 -0.084 0.000 0.747 121 L CB -0.662 41.359 42.059 -0.063 0.000 0.896 121 L HN 0.360 nan 8.230 nan 0.000 0.432 122 Q N -0.243 119.507 119.800 -0.082 0.000 2.135 122 Q HA -0.252 4.087 4.340 -0.002 0.000 0.204 122 Q C 2.079 178.001 176.000 -0.130 0.000 0.981 122 Q CA 1.524 57.289 55.803 -0.064 0.000 0.856 122 Q CB 0.077 28.790 28.738 -0.041 0.000 0.902 122 Q HN 0.525 nan 8.270 nan 0.000 0.425 123 Q N -0.286 119.403 119.800 -0.185 0.000 2.444 123 Q HA -0.006 4.333 4.340 -0.002 0.000 0.206 123 Q C -0.382 175.390 176.000 -0.380 0.000 0.948 123 Q CA 0.257 55.929 55.803 -0.219 0.000 0.946 123 Q CB 0.424 29.055 28.738 -0.179 0.000 1.027 123 Q HN 0.194 nan 8.270 nan 0.000 0.513 124 K N 0.229 120.249 120.400 -0.633 0.000 3.129 124 K HA -0.190 4.129 4.320 -0.002 0.000 0.273 124 K C -0.688 175.094 176.600 -1.363 0.000 1.123 124 K CA 0.496 55.963 56.287 -1.367 0.000 0.800 124 K CB -1.292 30.692 32.500 -0.859 0.000 1.238 124 K HN 0.234 nan 8.250 nan 0.000 0.492 125 R N 0.367 120.388 120.500 -0.799 0.000 3.570 125 R HA 0.097 4.436 4.340 -0.002 0.000 0.233 125 R C 0.744 176.884 176.300 -0.267 0.000 1.492 125 R CA -0.333 55.494 56.100 -0.454 0.000 1.504 125 R CB -0.246 29.908 30.300 -0.244 0.000 1.314 125 R HN 0.284 nan 8.270 nan 0.000 0.687 126 W N 0.658 121.955 121.300 -0.006 0.000 2.317 126 W HA -0.213 4.446 4.660 -0.000 0.000 0.318 126 W C 1.206 177.731 176.519 0.010 0.000 1.227 126 W CA 0.514 57.863 57.345 0.007 0.000 1.269 126 W CB -0.105 29.368 29.460 0.021 0.000 1.155 126 W HN 0.351 nan 8.180 nan 0.000 0.484 127 D N 0.120 120.652 120.400 0.220 0.000 2.144 127 D HA -0.132 4.507 4.640 -0.002 0.000 0.200 127 D C 1.787 178.134 176.300 0.077 0.000 0.978 127 D CA 1.408 55.487 54.000 0.133 0.000 0.833 127 D CB -0.483 40.373 40.800 0.093 0.000 0.961 127 D HN 0.307 nan 8.370 nan 0.000 0.470 128 E N 0.461 120.685 120.200 0.040 0.000 2.106 128 E HA -0.059 4.290 4.350 -0.002 0.000 0.192 128 E C 2.080 178.690 176.600 0.017 0.000 0.984 128 E CA 0.932 57.338 56.400 0.010 0.000 0.806 128 E CB -0.025 29.660 29.700 -0.025 0.000 0.750 128 E HN 0.196 nan 8.360 nan 0.000 0.458 129 A N 1.502 124.339 122.820 0.028 0.000 1.902 129 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 129 A C 2.403 180.023 177.584 0.060 0.000 1.181 129 A CA 1.630 53.681 52.037 0.024 0.000 0.623 129 A CB -0.716 18.294 19.000 0.017 0.000 0.818 129 A HN 0.292 nan 8.150 nan 0.000 0.443 130 A N -0.547 122.333 122.820 0.101 0.000 1.883 130 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 130 A C 2.244 179.862 177.584 0.056 0.000 1.186 130 A CA 1.948 54.053 52.037 0.113 0.000 0.624 130 A CB -0.986 18.089 19.000 0.126 0.000 0.822 130 A HN 0.410 nan 8.150 nan 0.000 0.444 131 V N 1.032 120.963 119.914 0.029 0.000 2.358 131 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 131 V C 2.496 178.583 176.094 -0.011 0.000 1.047 131 V CA 2.082 64.374 62.300 -0.013 0.000 1.035 131 V CB -0.910 30.907 31.823 -0.009 0.000 0.658 131 V HN 0.743 nan 8.190 nan 0.000 0.452 132 N N 0.200 118.913 118.700 0.021 0.000 2.188 132 N HA -0.125 4.614 4.740 -0.002 0.000 0.184 132 N C 1.882 177.454 175.510 0.103 0.000 1.018 132 N CA 1.329 54.401 53.050 0.037 0.000 0.858 132 N CB -0.051 38.456 38.487 0.033 0.000 0.989 132 N HN 0.423 nan 8.380 nan 0.000 0.426 133 L N 0.794 122.114 121.223 0.161 0.000 2.131 133 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 133 L C 2.490 179.559 176.870 0.332 0.000 1.092 133 L CA 1.062 56.112 54.840 0.350 0.000 0.759 133 L CB -0.316 41.965 42.059 0.372 0.000 0.903 133 L HN 0.167 nan 8.230 nan 0.000 0.435 134 A N -0.554 122.285 122.820 0.032 0.000 2.066 134 A HA -0.102 4.216 4.320 -0.002 0.000 0.218 134 A C 1.272 178.717 177.584 -0.231 0.000 1.157 134 A CA 0.762 52.580 52.037 -0.365 0.000 0.670 134 A CB -0.230 18.339 19.000 -0.718 0.000 0.804 134 A HN 0.254 nan 8.150 nan 0.000 0.453 135 K N 1.888 122.261 120.400 -0.044 0.000 2.307 135 K HA 0.235 4.554 4.320 -0.002 0.000 0.240 135 K C -0.600 176.041 176.600 0.069 0.000 1.214 135 K CA 0.294 56.581 56.287 -0.000 0.000 1.149 135 K CB -0.265 32.227 32.500 -0.013 0.000 1.668 135 K HN 0.512 nan 8.250 nan 0.000 0.314 136 S N -0.869 114.928 115.700 0.162 0.000 2.565 136 S HA 0.270 4.739 4.470 -0.002 0.000 0.269 136 S C 0.565 175.325 174.600 0.267 0.000 1.153 136 S CA -1.153 57.174 58.200 0.212 0.000 0.835 136 S CB 2.083 65.536 63.200 0.422 0.000 1.122 136 S HN 0.517 nan 8.310 nan 0.000 0.462 137 R N -0.137 120.495 120.500 0.221 0.000 2.096 137 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 137 R C 1.861 178.348 176.300 0.312 0.000 1.127 137 R CA 1.973 58.200 56.100 0.211 0.000 0.968 137 R CB -0.510 29.888 30.300 0.163 0.000 0.861 137 R HN 0.791 nan 8.270 nan 0.000 0.440 138 W N 0.774 122.202 121.300 0.214 0.000 2.302 138 W HA -0.326 4.334 4.660 -0.001 0.000 0.320 138 W C 1.895 178.550 176.519 0.228 0.000 1.241 138 W CA 2.056 59.544 57.345 0.239 0.000 1.264 138 W CB -0.964 28.708 29.460 0.353 0.000 1.154 138 W HN 0.229 nan 8.180 nan 0.000 0.483 139 Y N 1.449 121.776 120.300 0.045 0.000 2.242 139 Y HA -0.193 4.356 4.550 -0.001 0.000 0.291 139 Y C 2.065 177.887 175.900 -0.130 0.000 1.137 139 Y CA 2.648 60.598 58.100 -0.250 0.000 1.181 139 Y CB -0.888 37.518 38.460 -0.091 0.000 0.989 139 Y HN 0.037 nan 8.280 nan 0.000 0.527 140 N N -0.745 118.012 118.700 0.096 0.000 2.331 140 N HA -0.140 4.599 4.740 -0.002 0.000 0.180 140 N C 1.567 177.041 175.510 -0.060 0.000 1.019 140 N CA 1.042 54.094 53.050 0.003 0.000 0.881 140 N CB 0.016 38.565 38.487 0.103 0.000 0.972 140 N HN 0.350 nan 8.380 nan 0.000 0.435 141 Q N -0.506 119.280 119.800 -0.023 0.000 2.259 141 Q HA 0.082 4.421 4.340 -0.002 0.000 0.201 141 Q C 0.440 176.396 176.000 -0.074 0.000 0.938 141 Q CA 0.993 56.784 55.803 -0.020 0.000 0.872 141 Q CB 0.221 28.990 28.738 0.051 0.000 0.971 141 Q HN 0.384 nan 8.270 nan 0.000 0.494 142 T N -1.483 112.987 114.554 -0.140 0.000 3.401 142 T HA 0.288 4.637 4.350 -0.002 0.000 0.341 142 T C -2.290 172.193 174.700 -0.362 0.000 1.674 142 T CA -1.590 60.402 62.100 -0.180 0.000 1.600 142 T CB 1.330 70.154 68.868 -0.074 0.000 0.974 142 T HN -0.105 nan 8.240 nan 0.000 0.672 143 P HA -0.121 nan 4.420 nan 0.000 0.217 143 P C 1.112 178.158 177.300 -0.423 0.000 1.150 143 P CA 1.142 63.867 63.100 -0.626 0.000 0.832 143 P CB 0.138 31.474 31.700 -0.607 0.000 0.787 144 N N -0.463 118.077 118.700 -0.266 0.000 2.106 144 N HA -0.117 4.622 4.740 -0.002 0.000 0.188 144 N C 2.193 177.602 175.510 -0.169 0.000 1.029 144 N CA 0.582 53.520 53.050 -0.187 0.000 0.848 144 N CB -0.313 38.095 38.487 -0.132 0.000 1.007 144 N HN 0.045 nan 8.380 nan 0.000 0.423 145 R N 0.990 121.402 120.500 -0.146 0.000 2.073 145 R HA -0.053 4.286 4.340 -0.002 0.000 0.234 145 R C 2.186 178.422 176.300 -0.106 0.000 1.134 145 R CA 1.319 57.380 56.100 -0.064 0.000 0.952 145 R CB -0.217 30.100 30.300 0.028 0.000 0.850 145 R HN 0.183 nan 8.270 nan 0.000 0.433 146 A N 1.356 123.954 122.820 -0.371 0.000 1.908 146 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 146 A C 1.978 179.432 177.584 -0.216 0.000 1.181 146 A CA 1.650 53.268 52.037 -0.699 0.000 0.627 146 A CB -0.346 17.828 19.000 -1.377 0.000 0.818 146 A HN 0.336 nan 8.150 nan 0.000 0.445 147 K N -0.682 119.638 120.400 -0.134 0.000 2.097 147 K HA -0.130 4.188 4.320 -0.002 0.000 0.206 147 K C 2.308 178.905 176.600 -0.006 0.000 1.049 147 K CA 1.413 57.699 56.287 -0.002 0.000 0.933 147 K CB -0.191 32.294 32.500 -0.025 0.000 0.717 147 K HN 0.418 nan 8.250 nan 0.000 0.442 148 R N 0.440 120.899 120.500 -0.067 0.000 2.066 148 R HA -0.085 4.254 4.340 -0.002 0.000 0.232 148 R C 2.350 178.694 176.300 0.074 0.000 1.131 148 R CA 1.205 57.231 56.100 -0.124 0.000 0.955 148 R CB -0.422 29.629 30.300 -0.415 0.000 0.851 148 R HN 0.007 nan 8.270 nan 0.000 0.432 149 V N 1.388 121.405 119.914 0.171 0.000 2.358 149 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 149 V C 2.268 178.483 176.094 0.202 0.000 1.047 149 V CA 1.627 64.057 62.300 0.217 0.000 1.035 149 V CB -0.346 31.730 31.823 0.423 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N -0.038 120.721 120.570 0.316 0.000 2.286 150 I HA -0.232 3.937 4.170 -0.002 0.000 0.248 150 I C 2.504 178.757 176.117 0.226 0.000 1.115 150 I CA 1.754 63.279 61.300 0.374 0.000 1.392 150 I CB -0.536 37.641 38.000 0.296 0.000 1.065 150 I HN 0.309 nan 8.210 nan 0.000 0.418 151 T N -0.065 114.559 114.554 0.118 0.000 2.833 151 T HA -0.148 4.201 4.350 -0.002 0.000 0.269 151 T C 1.876 176.575 174.700 -0.001 0.000 1.054 151 T CA 1.873 64.006 62.100 0.054 0.000 1.135 151 T CB -0.270 68.611 68.868 0.022 0.000 0.869 151 T HN 0.383 nan 8.240 nan 0.000 0.466 152 T N 1.436 115.970 114.554 -0.032 0.000 2.737 152 T HA 0.009 4.358 4.350 -0.002 0.000 0.265 152 T C 1.597 176.149 174.700 -0.246 0.000 1.038 152 T CA 1.020 63.001 62.100 -0.198 0.000 1.144 152 T CB -0.548 68.163 68.868 -0.262 0.000 0.866 152 T HN 0.383 nan 8.240 nan 0.000 0.434 153 F N 0.999 120.886 119.950 -0.105 0.000 2.171 153 F HA -0.023 4.503 4.527 -0.001 0.000 0.300 153 F C 2.799 178.469 175.800 -0.217 0.000 1.090 153 F CA 0.803 58.722 58.000 -0.135 0.000 1.293 153 F CB -0.066 38.955 39.000 0.035 0.000 1.013 153 F HN -0.032 nan 8.300 nan 0.000 0.486 154 R N 0.158 120.718 120.500 0.101 0.000 2.073 154 R HA -0.133 4.206 4.340 -0.002 0.000 0.229 154 R C 2.154 178.351 176.300 -0.172 0.000 1.120 154 R CA 1.947 58.072 56.100 0.042 0.000 0.967 154 R CB -0.372 29.989 30.300 0.102 0.000 0.862 154 R HN 0.334 nan 8.270 nan 0.000 0.436 155 T N -4.254 110.184 114.554 -0.193 0.000 3.037 155 T HA 0.181 4.530 4.350 -0.002 0.000 0.252 155 T C 1.260 175.761 174.700 -0.332 0.000 1.073 155 T CA 0.535 62.502 62.100 -0.222 0.000 1.091 155 T CB 0.627 69.419 68.868 -0.126 0.000 0.935 155 T HN 0.381 nan 8.240 nan 0.000 0.488 156 G N 1.819 110.367 108.800 -0.420 0.000 2.179 156 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.257 156 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.257 156 G C 0.232 174.899 174.900 -0.389 0.000 1.010 156 G CA 0.845 45.673 45.100 -0.454 0.000 0.736 156 G HN 1.257 nan 8.290 nan 0.000 0.513 157 T N -4.937 109.405 114.554 -0.353 0.000 2.831 157 T HA 0.596 4.945 4.350 -0.002 0.000 0.287 157 T C 0.300 174.800 174.700 -0.334 0.000 1.070 157 T CA -0.483 61.447 62.100 -0.284 0.000 1.010 157 T CB 1.305 70.115 68.868 -0.097 0.000 1.264 157 T HN 0.292 nan 8.240 nan 0.000 0.532 158 W N 0.365 121.661 121.300 -0.007 0.000 3.325 158 W HA 0.262 4.921 4.660 -0.001 0.000 0.370 158 W C 0.922 177.493 176.519 0.086 0.000 1.169 158 W CA -0.528 56.846 57.345 0.049 0.000 1.874 158 W CB 0.125 29.597 29.460 0.021 0.000 1.076 158 W HN 0.724 nan 8.180 nan 0.000 0.684 159 D N 0.857 121.378 120.400 0.202 0.000 2.158 159 D HA -0.233 4.406 4.640 -0.002 0.000 0.197 159 D C 2.189 178.559 176.300 0.117 0.000 0.995 159 D CA 1.774 55.855 54.000 0.136 0.000 0.846 159 D CB -0.598 40.239 40.800 0.062 0.000 0.941 159 D HN 0.217 nan 8.370 nan 0.000 0.456 160 A N -0.591 122.293 122.820 0.106 0.000 2.172 160 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 160 A C 1.344 178.832 177.584 -0.161 0.000 1.154 160 A CA 0.783 52.793 52.037 -0.045 0.000 0.701 160 A CB -0.514 18.416 19.000 -0.117 0.000 0.789 160 A HN 0.291 nan 8.150 nan 0.000 0.465 161 Y N -1.263 119.116 120.300 0.131 0.000 2.444 161 Y HA 0.281 4.830 4.550 -0.002 0.000 0.249 161 Y C 0.634 176.567 175.900 0.055 0.000 1.134 161 Y CA -0.248 57.915 58.100 0.106 0.000 1.261 161 Y CB 0.393 38.952 38.460 0.163 0.000 1.143 161 Y HN -0.022 nan 8.280 nan 0.000 0.523 162 K N 1.382 121.888 120.400 0.175 0.000 2.322 162 K HA 0.110 4.429 4.320 -0.002 0.000 0.283 162 K C 0.349 176.980 176.600 0.050 0.000 1.042 162 K CA 0.404 56.751 56.287 0.099 0.000 0.958 162 K CB -0.067 32.491 32.500 0.097 0.000 0.984 162 K HN 0.212 nan 8.250 nan 0.000 0.473 163 N N 1.249 119.968 118.700 0.033 0.000 2.937 163 N HA -0.187 4.552 4.740 -0.002 0.000 0.248 163 N C -0.890 174.624 175.510 0.007 0.000 1.069 163 N CA 0.017 53.076 53.050 0.014 0.000 0.822 163 N CB -0.508 37.985 38.487 0.009 0.000 1.122 163 N HN 0.331 nan 8.380 nan 0.000 0.554 164 L N 0.000 121.234 121.223 0.018 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.848 54.840 0.013 0.000 0.813 164 L CB 0.000 42.077 42.059 0.030 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502