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 1l10_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGIWDA 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 0.000 175.818 176.300 -0.803 0.000 1.140 1 M CA 0.000 54.791 55.300 -0.849 0.000 0.988 1 M CB 0.000 31.690 32.600 -1.516 0.000 1.302 2 N N 1.999 120.339 118.700 -0.599 0.000 2.647 2 N HA 0.486 5.226 4.740 -0.001 0.000 0.266 2 N C -0.070 175.302 175.510 -0.231 0.000 1.373 2 N CA -0.891 52.005 53.050 -0.256 0.000 0.807 2 N CB 0.570 39.025 38.487 -0.053 0.000 1.513 2 N HN 0.605 nan 8.380 nan 0.000 0.505 3 I N -0.164 120.345 120.570 -0.101 0.000 2.194 3 I HA -0.119 4.050 4.170 -0.001 0.000 0.246 3 I C 1.206 177.131 176.117 -0.319 0.000 1.093 3 I CA 1.521 62.690 61.300 -0.218 0.000 1.355 3 I CB -0.546 37.275 38.000 -0.297 0.000 1.046 3 I HN 0.635 nan 8.210 nan 0.000 0.413 4 F N 0.751 120.593 119.950 -0.180 0.000 2.134 4 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 4 F C 2.506 178.320 175.800 0.023 0.000 1.097 4 F CA 1.800 59.713 58.000 -0.144 0.000 1.264 4 F CB -0.645 38.241 39.000 -0.190 0.000 1.001 4 F HN 0.117 nan 8.300 nan 0.000 0.479 5 E N -0.191 120.058 120.200 0.082 0.000 2.106 5 E HA -0.231 4.118 4.350 -0.001 0.000 0.192 5 E C 2.196 178.746 176.600 -0.083 0.000 0.984 5 E CA 1.100 57.493 56.400 -0.012 0.000 0.806 5 E CB -0.230 29.388 29.700 -0.136 0.000 0.750 5 E HN 0.412 nan 8.360 nan 0.000 0.458 6 M N 0.650 120.118 119.600 -0.221 0.000 2.067 6 M HA -0.191 4.288 4.480 -0.001 0.000 0.260 6 M C 2.108 178.343 176.300 -0.108 0.000 1.069 6 M CA 1.577 56.675 55.300 -0.336 0.000 1.117 6 M CB -0.022 32.335 32.600 -0.405 0.000 1.334 6 M HN 0.129 nan 8.290 nan 0.000 0.407 7 L N -0.184 120.999 121.223 -0.067 0.000 2.141 7 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 7 L C 2.587 179.464 176.870 0.011 0.000 1.094 7 L CA 1.221 56.038 54.840 -0.038 0.000 0.763 7 L CB -0.553 41.409 42.059 -0.161 0.000 0.908 7 L HN 0.379 nan 8.230 nan 0.000 0.437 8 R N 0.639 121.189 120.500 0.083 0.000 2.148 8 R HA -0.108 4.231 4.340 -0.001 0.000 0.227 8 R C 1.994 178.296 176.300 0.003 0.000 1.103 8 R CA 1.312 57.400 56.100 -0.020 0.000 0.983 8 R CB -0.359 29.990 30.300 0.081 0.000 0.874 8 R HN 0.269 nan 8.270 nan 0.000 0.451 9 I N 0.668 121.273 120.570 0.058 0.000 2.202 9 I HA -0.217 3.953 4.170 -0.001 0.000 0.242 9 I C 1.392 177.573 176.117 0.106 0.000 1.091 9 I CA 1.425 62.785 61.300 0.100 0.000 1.368 9 I CB -0.225 37.895 38.000 0.200 0.000 1.058 9 I HN 0.206 nan 8.210 nan 0.000 0.410 10 D N 0.289 120.776 120.400 0.144 0.000 2.183 10 D HA -0.123 4.517 4.640 -0.001 0.000 0.203 10 D C 2.093 178.453 176.300 0.100 0.000 0.969 10 D CA 1.049 55.135 54.000 0.143 0.000 0.842 10 D CB 0.002 40.922 40.800 0.199 0.000 0.957 10 D HN 0.334 nan 8.370 nan 0.000 0.484 11 E N -0.112 120.127 120.200 0.065 0.000 2.290 11 E HA 0.225 4.574 4.350 -0.001 0.000 0.197 11 E C 1.354 177.969 176.600 0.026 0.000 0.948 11 E CA 0.573 57.022 56.400 0.081 0.000 0.895 11 E CB 0.733 30.480 29.700 0.080 0.000 0.865 11 E HN 0.188 nan 8.360 nan 0.000 0.486 12 G N 1.437 110.220 108.800 -0.028 0.000 2.760 12 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.246 12 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.246 12 G C -1.091 173.756 174.900 -0.089 0.000 1.359 12 G CA -0.168 44.895 45.100 -0.061 0.000 0.861 12 G HN 0.161 nan 8.290 nan 0.000 0.541 13 L N 0.158 121.323 121.223 -0.096 0.000 2.439 13 L HA 0.874 5.213 4.340 -0.001 0.000 0.270 13 L C -0.164 176.651 176.870 -0.091 0.000 0.972 13 L CA -0.749 54.044 54.840 -0.079 0.000 0.836 13 L CB 1.653 43.674 42.059 -0.063 0.000 1.255 13 L HN 0.783 nan 8.230 nan 0.000 0.404 14 R N 5.907 126.370 120.500 -0.062 0.000 2.538 14 R HA 0.441 4.781 4.340 -0.001 0.000 0.292 14 R C -0.192 176.147 176.300 0.065 0.000 1.008 14 R CA -0.617 55.443 56.100 -0.066 0.000 0.896 14 R CB 1.862 31.991 30.300 -0.286 0.000 1.187 14 R HN 0.744 nan 8.270 nan 0.000 0.440 15 L N 1.158 122.408 121.223 0.046 0.000 2.592 15 L HA 0.193 4.532 4.340 -0.001 0.000 0.227 15 L C 0.459 177.376 176.870 0.079 0.000 1.127 15 L CA 0.442 55.318 54.840 0.059 0.000 0.884 15 L CB -0.024 42.054 42.059 0.031 0.000 1.065 15 L HN 0.290 nan 8.230 nan 0.000 0.457 16 K N 0.702 121.166 120.400 0.108 0.000 2.259 16 K HA 0.453 4.773 4.320 -0.001 0.000 0.252 16 K C -0.251 176.476 176.600 0.211 0.000 0.936 16 K CA -0.574 55.785 56.287 0.122 0.000 0.810 16 K CB 1.474 34.026 32.500 0.088 0.000 1.143 16 K HN -0.133 nan 8.250 nan 0.000 0.427 17 I N 5.284 125.944 120.570 0.150 0.000 2.775 17 I HA -0.024 4.145 4.170 -0.001 0.000 0.290 17 I C -0.096 176.184 176.117 0.272 0.000 1.203 17 I CA 0.471 61.863 61.300 0.154 0.000 1.433 17 I CB -0.154 37.866 38.000 0.034 0.000 1.354 17 I HN 0.650 nan 8.210 nan 0.000 0.579 18 Y N 4.226 124.627 120.300 0.169 0.000 2.644 18 Y HA 0.630 5.179 4.550 -0.001 0.000 0.338 18 Y C -1.190 174.821 175.900 0.185 0.000 1.119 18 Y CA -1.556 56.640 58.100 0.160 0.000 1.060 18 Y CB 0.989 39.505 38.460 0.093 0.000 1.294 18 Y HN 0.277 nan 8.280 nan 0.000 0.472 19 K N 1.728 122.225 120.400 0.162 0.000 2.156 19 K HA 0.211 4.531 4.320 -0.001 0.000 0.271 19 K C -1.097 175.528 176.600 0.043 0.000 0.995 19 K CA -0.809 55.453 56.287 -0.041 0.000 0.890 19 K CB 1.022 33.458 32.500 -0.107 0.000 1.073 19 K HN 0.686 nan 8.250 nan 0.000 0.454 20 D N 0.876 121.238 120.400 -0.063 0.000 2.438 20 D HA -0.123 4.516 4.640 -0.001 0.000 0.230 20 D C 0.990 177.293 176.300 0.005 0.000 1.248 20 D CA 0.942 54.943 54.000 0.001 0.000 0.883 20 D CB 0.514 41.268 40.800 -0.078 0.000 1.233 20 D HN 0.438 nan 8.370 nan 0.000 0.500 21 T N 0.513 115.087 114.554 0.033 0.000 2.881 21 T HA -0.153 4.196 4.350 -0.001 0.000 0.270 21 T C 1.349 175.999 174.700 -0.084 0.000 1.068 21 T CA 1.069 63.169 62.100 0.000 0.000 1.131 21 T CB -0.088 68.799 68.868 0.030 0.000 0.871 21 T HN 0.376 nan 8.240 nan 0.000 0.479 22 E N -0.259 119.842 120.200 -0.164 0.000 2.502 22 E HA 0.205 4.554 4.350 -0.001 0.000 0.194 22 E C 1.480 177.712 176.600 -0.613 0.000 1.062 22 E CA 0.136 56.306 56.400 -0.384 0.000 0.867 22 E CB 0.018 29.482 29.700 -0.392 0.000 0.888 22 E HN 0.520 nan 8.360 nan 0.000 0.510 23 G N 0.587 109.143 108.800 -0.406 0.000 2.159 23 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.256 23 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.256 23 G C -0.170 174.475 174.900 -0.426 0.000 0.977 23 G CA 0.162 45.029 45.100 -0.387 0.000 0.652 23 G HN 0.314 nan 8.290 nan 0.000 0.531 24 Y N -0.726 119.463 120.300 -0.185 0.000 2.352 24 Y HA 0.580 5.129 4.550 -0.001 0.000 0.326 24 Y C 0.976 176.721 175.900 -0.259 0.000 1.166 24 Y CA -1.460 56.500 58.100 -0.234 0.000 1.182 24 Y CB 0.808 39.191 38.460 -0.128 0.000 1.216 24 Y HN 0.141 nan 8.280 nan 0.000 0.474 25 Y N 1.775 122.126 120.300 0.084 0.000 2.650 25 Y HA 0.116 4.665 4.550 -0.001 0.000 0.331 25 Y C 0.416 176.223 175.900 -0.155 0.000 1.165 25 Y CA 0.292 58.357 58.100 -0.058 0.000 1.473 25 Y CB 0.325 38.773 38.460 -0.020 0.000 1.224 25 Y HN 0.553 nan 8.280 nan 0.000 0.533 26 T N 4.820 119.260 114.554 -0.190 0.000 2.883 26 T HA 0.667 5.016 4.350 -0.001 0.000 0.296 26 T C -1.189 173.309 174.700 -0.336 0.000 1.117 26 T CA -0.744 61.147 62.100 -0.349 0.000 1.006 26 T CB 2.184 70.662 68.868 -0.649 0.000 1.191 26 T HN 0.534 nan 8.240 nan 0.000 0.508 27 I N -0.532 120.025 120.570 -0.021 0.000 3.102 27 I HA 0.595 4.765 4.170 -0.001 0.000 0.310 27 I C 0.498 176.796 176.117 0.302 0.000 1.246 27 I CA 0.279 61.705 61.300 0.210 0.000 0.979 27 I CB 1.656 39.745 38.000 0.148 0.000 1.267 27 I HN 0.929 nan 8.210 nan 0.000 0.451 28 G N 4.164 113.130 108.800 0.276 0.000 2.514 28 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.265 28 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.265 28 G C -0.241 174.743 174.900 0.140 0.000 1.150 28 G CA 0.214 45.414 45.100 0.166 0.000 0.959 28 G HN 0.720 nan 8.290 nan 0.000 0.556 29 I N 2.701 123.302 120.570 0.053 0.000 2.325 29 I HA 0.485 4.654 4.170 -0.001 0.000 0.285 29 I C 1.381 177.589 176.117 0.152 0.000 1.128 29 I CA 0.831 62.074 61.300 -0.096 0.000 1.261 29 I CB 0.288 37.870 38.000 -0.698 0.000 1.529 29 I HN 1.867 nan 8.210 nan 0.000 0.557 30 G N 2.592 111.560 108.800 0.280 0.000 2.221 30 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.265 30 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.265 30 G C 0.145 175.170 174.900 0.208 0.000 1.041 30 G CA -0.002 45.295 45.100 0.330 0.000 0.807 30 G HN 0.741 nan 8.290 nan 0.000 0.502 31 H N -0.327 118.817 119.070 0.123 0.000 2.911 31 H HA 0.510 5.065 4.556 -0.001 0.000 0.273 31 H C 0.730 176.047 175.328 -0.019 0.000 1.157 31 H CA -0.857 55.213 56.048 0.036 0.000 1.402 31 H CB 0.332 30.138 29.762 0.074 0.000 1.463 31 H HN 0.356 nan 8.280 nan 0.000 0.475 32 L N 5.709 126.688 121.223 -0.407 0.000 2.513 32 L HA 0.022 4.361 4.340 -0.001 0.000 0.272 32 L C -0.123 176.570 176.870 -0.295 0.000 1.187 32 L CA 0.565 55.235 54.840 -0.282 0.000 0.895 32 L CB 0.178 42.083 42.059 -0.257 0.000 1.147 32 L HN 0.854 nan 8.230 nan 0.000 0.483 33 L N 3.084 124.255 121.223 -0.086 0.000 2.200 33 L HA 0.228 4.567 4.340 -0.001 0.000 0.200 33 L C 0.912 177.763 176.870 -0.032 0.000 1.072 33 L CA 0.741 55.580 54.840 -0.002 0.000 0.787 33 L CB -0.126 41.971 42.059 0.063 0.000 0.957 33 L HN 0.771 nan 8.230 nan 0.000 0.459 34 T N -1.857 112.684 114.554 -0.021 0.000 2.853 34 T HA 0.244 4.593 4.350 -0.001 0.000 0.311 34 T C -0.178 174.438 174.700 -0.140 0.000 1.307 34 T CA -0.645 61.423 62.100 -0.052 0.000 1.019 34 T CB 1.741 70.619 68.868 0.016 0.000 1.264 34 T HN -0.030 nan 8.240 nan 0.000 0.497 35 K N 1.074 121.315 120.400 -0.266 0.000 2.393 35 K HA 0.178 4.498 4.320 -0.001 0.000 0.193 35 K C 0.966 177.493 176.600 -0.122 0.000 1.026 35 K CA -0.077 55.896 56.287 -0.523 0.000 1.064 35 K CB 0.359 32.452 32.500 -0.679 0.000 0.833 35 K HN 0.496 nan 8.250 nan 0.000 0.521 36 S N 1.643 117.339 115.700 -0.007 0.000 2.572 36 S HA 0.099 4.568 4.470 -0.001 0.000 0.279 36 S C -1.838 172.864 174.600 0.171 0.000 1.341 36 S CA -1.223 57.021 58.200 0.073 0.000 1.043 36 S CB 0.807 64.042 63.200 0.059 0.000 0.887 36 S HN -0.091 nan 8.310 nan 0.000 0.516 37 P HA 0.126 nan 4.420 nan 0.000 0.236 37 P C -0.371 177.109 177.300 0.300 0.000 1.177 37 P CA 0.220 63.430 63.100 0.184 0.000 0.773 37 P CB -0.050 31.712 31.700 0.104 0.000 0.878 38 S N 0.608 116.437 115.700 0.215 0.000 2.513 38 S HA 0.192 4.662 4.470 -0.001 0.000 0.276 38 S C 1.108 175.718 174.600 0.017 0.000 1.254 38 S CA -0.684 57.598 58.200 0.137 0.000 1.053 38 S CB 0.930 64.160 63.200 0.049 0.000 0.958 38 S HN -0.049 nan 8.310 nan 0.000 0.491 39 L N 2.209 123.362 121.223 -0.116 0.000 2.187 39 L HA -0.165 4.174 4.340 -0.001 0.000 0.213 39 L C 1.387 178.087 176.870 -0.282 0.000 1.100 39 L CA 1.404 55.948 54.840 -0.493 0.000 0.765 39 L CB -0.470 41.450 42.059 -0.231 0.000 0.904 39 L HN 0.668 nan 8.230 nan 0.000 0.437 40 N N 0.298 118.923 118.700 -0.125 0.000 2.171 40 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 40 N C 1.865 177.331 175.510 -0.074 0.000 1.021 40 N CA 1.346 54.345 53.050 -0.085 0.000 0.854 40 N CB -0.144 38.318 38.487 -0.042 0.000 0.994 40 N HN 0.342 nan 8.380 nan 0.000 0.426 41 A N 1.227 124.016 122.820 -0.050 0.000 1.940 41 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 41 A C 2.365 179.919 177.584 -0.051 0.000 1.176 41 A CA 1.971 53.990 52.037 -0.030 0.000 0.631 41 A CB -0.706 18.298 19.000 0.006 0.000 0.814 41 A HN 0.327 nan 8.150 nan 0.000 0.446 42 A N -0.483 122.268 122.820 -0.114 0.000 1.898 42 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 42 A C 2.088 179.602 177.584 -0.116 0.000 1.181 42 A CA 2.000 53.953 52.037 -0.141 0.000 0.620 42 A CB -0.402 18.360 19.000 -0.398 0.000 0.819 42 A HN 0.456 nan 8.150 nan 0.000 0.442 43 K N -0.273 120.043 120.400 -0.140 0.000 2.147 43 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 43 K C 2.391 178.962 176.600 -0.049 0.000 1.049 43 K CA 1.329 57.563 56.287 -0.088 0.000 0.936 43 K CB -0.168 32.279 32.500 -0.088 0.000 0.722 43 K HN 0.478 nan 8.250 nan 0.000 0.446 44 S N 0.286 115.960 115.700 -0.044 0.000 2.371 44 S HA -0.104 4.365 4.470 -0.001 0.000 0.224 44 S C 1.700 176.291 174.600 -0.014 0.000 1.029 44 S CA 0.929 59.113 58.200 -0.026 0.000 0.978 44 S CB -0.117 63.069 63.200 -0.024 0.000 0.833 44 S HN 0.200 nan 8.310 nan 0.000 0.466 45 E N 1.086 121.279 120.200 -0.012 0.000 2.051 45 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 45 E C 2.102 178.712 176.600 0.016 0.000 0.991 45 E CA 0.954 57.358 56.400 0.007 0.000 0.799 45 E CB -0.737 28.971 29.700 0.014 0.000 0.748 45 E HN 0.489 nan 8.360 nan 0.000 0.449 46 L N 2.011 123.239 121.223 0.007 0.000 1.990 46 L HA -0.213 4.126 4.340 -0.001 0.000 0.213 46 L C 1.578 178.446 176.870 -0.004 0.000 1.072 46 L CA 2.087 56.932 54.840 0.007 0.000 0.755 46 L CB -0.612 41.446 42.059 -0.002 0.000 0.889 46 L HN -0.070 nan 8.230 nan 0.000 0.432 47 D N -0.478 119.916 120.400 -0.009 0.000 2.144 47 D HA -0.226 4.414 4.640 -0.001 0.000 0.199 47 D C 2.145 178.441 176.300 -0.007 0.000 0.984 47 D CA 1.460 55.454 54.000 -0.009 0.000 0.834 47 D CB -0.141 40.652 40.800 -0.011 0.000 0.955 47 D HN 0.463 nan 8.370 nan 0.000 0.465 48 K N 0.601 120.999 120.400 -0.003 0.000 2.057 48 K HA -0.063 4.256 4.320 -0.001 0.000 0.207 48 K C 1.937 178.536 176.600 -0.001 0.000 1.049 48 K CA 1.299 57.586 56.287 -0.000 0.000 0.931 48 K CB -0.030 32.472 32.500 0.003 0.000 0.714 48 K HN 0.034 nan 8.250 nan 0.000 0.440 49 A N 0.831 123.650 122.820 -0.001 0.000 1.969 49 A HA -0.049 4.271 4.320 -0.001 0.000 0.218 49 A C 1.881 179.444 177.584 -0.035 0.000 1.169 49 A CA 1.023 53.050 52.037 -0.018 0.000 0.635 49 A CB -0.193 18.791 19.000 -0.027 0.000 0.810 49 A HN 0.319 nan 8.150 nan 0.000 0.445 50 I N -1.758 118.795 120.570 -0.028 0.000 3.265 50 I HA 0.157 4.326 4.170 -0.001 0.000 0.282 50 I C 1.699 177.808 176.117 -0.013 0.000 1.207 50 I CA 1.213 62.498 61.300 -0.024 0.000 1.449 50 I CB -1.171 36.817 38.000 -0.021 0.000 1.121 50 I HN 0.490 nan 8.210 nan 0.000 0.442 51 G N 3.059 111.853 108.800 -0.010 0.000 2.149 51 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.235 51 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.235 51 G C 0.349 175.245 174.900 -0.006 0.000 1.018 51 G CA 0.545 45.641 45.100 -0.007 0.000 0.728 51 G HN 0.598 nan 8.290 nan 0.000 0.508 52 R N -2.226 118.270 120.500 -0.006 0.000 2.747 52 R HA 0.538 4.877 4.340 -0.001 0.000 0.272 52 R C -1.145 175.151 176.300 -0.006 0.000 1.032 52 R CA -1.037 55.060 56.100 -0.005 0.000 0.896 52 R CB 0.263 30.561 30.300 -0.004 0.000 1.253 52 R HN -0.000 nan 8.270 nan 0.000 0.461 53 N N -0.100 118.597 118.700 -0.006 0.000 2.415 53 N HA 0.214 4.953 4.740 -0.001 0.000 0.246 53 N C -0.294 175.212 175.510 -0.006 0.000 1.078 53 N CA -0.285 52.761 53.050 -0.006 0.000 0.942 53 N CB 0.788 39.271 38.487 -0.006 0.000 1.140 53 N HN 0.514 nan 8.380 nan 0.000 0.501 54 C N 1.317 120.612 119.300 -0.007 0.000 2.674 54 C HA 0.250 4.709 4.460 -0.001 0.000 0.276 54 C C 1.105 176.093 174.990 -0.004 0.000 1.300 54 C CA -0.400 58.615 59.018 -0.004 0.000 1.732 54 C CB -1.405 26.334 27.740 -0.003 0.000 2.076 54 C HN 0.937 nan 8.230 nan 0.000 0.548 55 N N 0.283 118.977 118.700 -0.010 0.000 2.735 55 N HA -0.139 4.600 4.740 -0.001 0.000 0.248 55 N C 0.751 176.255 175.510 -0.010 0.000 1.083 55 N CA 1.419 54.462 53.050 -0.011 0.000 0.703 55 N CB -1.333 37.150 38.487 -0.006 0.000 1.005 55 N HN 0.933 nan 8.380 nan 0.000 0.550 56 G N -2.541 106.251 108.800 -0.014 0.000 2.162 56 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.260 56 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.260 56 G C 0.078 174.988 174.900 0.016 0.000 0.976 56 G CA 0.718 45.812 45.100 -0.009 0.000 0.655 56 G HN 1.383 nan 8.290 nan 0.000 0.533 57 V N 1.352 121.275 119.914 0.015 0.000 2.760 57 V HA 0.835 4.954 4.120 -0.001 0.000 0.309 57 V C -0.030 176.076 176.094 0.020 0.000 1.077 57 V CA -0.479 61.836 62.300 0.024 0.000 0.910 57 V CB 1.826 33.662 31.823 0.021 0.000 1.008 57 V HN 0.955 nan 8.190 nan 0.000 0.424 58 I N 2.986 123.573 120.570 0.028 0.000 3.108 58 I HA 0.851 5.021 4.170 -0.001 0.000 0.312 58 I C 0.177 176.307 176.117 0.021 0.000 1.095 58 I CA -0.517 60.796 61.300 0.022 0.000 1.000 58 I CB 2.415 40.428 38.000 0.022 0.000 1.229 58 I HN 0.702 nan 8.210 nan 0.000 0.454 59 T N -0.646 113.918 114.554 0.016 0.000 2.824 59 T HA 0.295 4.644 4.350 -0.001 0.000 0.277 59 T C 0.780 175.491 174.700 0.019 0.000 0.975 59 T CA -0.447 61.661 62.100 0.014 0.000 0.966 59 T CB 1.667 70.541 68.868 0.010 0.000 1.054 59 T HN 0.889 nan 8.240 nan 0.000 0.533 60 K N 0.264 120.674 120.400 0.016 0.000 2.026 60 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 60 K C 1.752 178.368 176.600 0.027 0.000 1.048 60 K CA 1.905 58.203 56.287 0.019 0.000 0.929 60 K CB -0.492 32.015 32.500 0.012 0.000 0.713 60 K HN 0.736 nan 8.250 nan 0.000 0.439 61 D N 0.370 120.782 120.400 0.020 0.000 2.126 61 D HA -0.192 4.447 4.640 -0.001 0.000 0.190 61 D C 1.677 177.993 176.300 0.027 0.000 1.001 61 D CA 1.879 55.891 54.000 0.020 0.000 0.841 61 D CB 0.113 40.920 40.800 0.011 0.000 0.949 61 D HN 0.310 nan 8.370 nan 0.000 0.446 62 E N -0.294 119.919 120.200 0.021 0.000 2.110 62 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 62 E C 2.076 178.694 176.600 0.031 0.000 0.988 62 E CA 0.854 57.264 56.400 0.018 0.000 0.804 62 E CB -0.099 29.606 29.700 0.008 0.000 0.745 62 E HN 0.296 nan 8.360 nan 0.000 0.458 63 A N 1.513 124.358 122.820 0.043 0.000 1.877 63 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 63 A C 1.904 179.561 177.584 0.121 0.000 1.186 63 A CA 1.563 53.638 52.037 0.064 0.000 0.620 63 A CB -0.420 18.609 19.000 0.049 0.000 0.822 63 A HN 0.183 nan 8.150 nan 0.000 0.443 64 E N -0.458 119.817 120.200 0.125 0.000 2.150 64 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 64 E C 2.027 178.747 176.600 0.200 0.000 0.985 64 E CA 1.103 57.629 56.400 0.210 0.000 0.814 64 E CB -0.134 29.645 29.700 0.131 0.000 0.752 64 E HN 0.673 nan 8.360 nan 0.000 0.466 65 K N 1.353 121.822 120.400 0.114 0.000 2.026 65 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 65 K C 2.157 178.825 176.600 0.114 0.000 1.048 65 K CA 0.876 57.215 56.287 0.086 0.000 0.929 65 K CB -0.037 32.486 32.500 0.039 0.000 0.713 65 K HN 0.096 nan 8.250 nan 0.000 0.439 66 L N 0.268 121.549 121.223 0.097 0.000 2.079 66 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 66 L C 2.420 179.464 176.870 0.291 0.000 1.081 66 L CA 1.353 56.236 54.840 0.071 0.000 0.752 66 L CB -0.435 41.567 42.059 -0.096 0.000 0.896 66 L HN 0.278 nan 8.230 nan 0.000 0.433 67 F N 1.003 121.059 119.950 0.177 0.000 2.102 67 F HA -0.268 4.258 4.527 -0.001 0.000 0.298 67 F C 2.250 178.255 175.800 0.341 0.000 1.105 67 F CA 1.646 59.821 58.000 0.291 0.000 1.239 67 F CB -0.054 39.105 39.000 0.265 0.000 0.991 67 F HN 0.159 nan 8.300 nan 0.000 0.474 68 N N -0.032 118.851 118.700 0.305 0.000 2.061 68 N HA -0.278 4.461 4.740 -0.001 0.000 0.193 68 N C 1.668 177.286 175.510 0.179 0.000 1.030 68 N CA 1.814 54.988 53.050 0.206 0.000 0.856 68 N CB -0.245 38.294 38.487 0.087 0.000 1.023 68 N HN 0.457 nan 8.380 nan 0.000 0.424 69 Q N 0.386 120.285 119.800 0.164 0.000 2.096 69 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 69 Q C 1.174 177.267 176.000 0.155 0.000 0.982 69 Q CA 1.219 57.100 55.803 0.131 0.000 0.850 69 Q CB 0.009 28.810 28.738 0.106 0.000 0.901 69 Q HN 0.420 nan 8.270 nan 0.000 0.422 70 D N -0.055 120.495 120.400 0.249 0.000 2.117 70 D HA -0.115 4.524 4.640 -0.001 0.000 0.198 70 D C 2.028 178.492 176.300 0.273 0.000 0.982 70 D CA 0.917 55.079 54.000 0.270 0.000 0.828 70 D CB -0.208 40.811 40.800 0.365 0.000 0.967 70 D HN 0.053 nan 8.370 nan 0.000 0.464 71 V N 1.116 121.163 119.914 0.223 0.000 2.295 71 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 71 V C 2.166 178.260 176.094 0.000 0.000 1.049 71 V CA 1.942 64.242 62.300 -0.001 0.000 1.024 71 V CB -0.551 30.977 31.823 -0.491 0.000 0.648 71 V HN 0.096 nan 8.190 nan 0.000 0.447 72 D N 0.209 120.633 120.400 0.039 0.000 2.116 72 D HA -0.210 4.429 4.640 -0.001 0.000 0.193 72 D C 2.088 178.399 176.300 0.018 0.000 0.998 72 D CA 1.743 55.763 54.000 0.034 0.000 0.836 72 D CB -0.170 40.665 40.800 0.058 0.000 0.951 72 D HN 0.396 nan 8.370 nan 0.000 0.449 73 A N 0.253 123.095 122.820 0.036 0.000 1.902 73 A HA 0.057 4.377 4.320 -0.001 0.000 0.217 73 A C 2.350 179.933 177.584 -0.002 0.000 1.181 73 A CA 2.107 54.154 52.037 0.016 0.000 0.623 73 A CB -1.051 17.964 19.000 0.025 0.000 0.818 73 A HN 0.337 nan 8.150 nan 0.000 0.443 74 A N -0.414 122.420 122.820 0.023 0.000 1.858 74 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 74 A C 2.236 179.792 177.584 -0.047 0.000 1.190 74 A CA 1.906 53.953 52.037 0.017 0.000 0.617 74 A CB -1.121 17.945 19.000 0.109 0.000 0.827 74 A HN 0.420 nan 8.150 nan 0.000 0.443 75 V N -0.074 119.801 119.914 -0.066 0.000 2.287 75 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 75 V C 2.660 178.647 176.094 -0.177 0.000 1.053 75 V CA 2.429 64.639 62.300 -0.150 0.000 1.027 75 V CB -0.830 30.928 31.823 -0.108 0.000 0.646 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N -0.153 120.288 120.500 -0.099 0.000 2.115 76 R HA -0.059 4.280 4.340 -0.001 0.000 0.230 76 R C 2.423 178.674 176.300 -0.082 0.000 1.111 76 R CA 1.191 57.242 56.100 -0.081 0.000 0.976 76 R CB -0.649 29.626 30.300 -0.042 0.000 0.870 76 R HN 0.613 nan 8.270 nan 0.000 0.445 77 G N 0.951 109.706 108.800 -0.076 0.000 2.402 77 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 77 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 77 G C 1.409 176.255 174.900 -0.090 0.000 1.162 77 G CA 0.412 45.472 45.100 -0.068 0.000 0.777 77 G HN 0.145 nan 8.290 nan 0.000 0.539 78 I N 0.538 121.027 120.570 -0.135 0.000 2.151 78 I HA -0.188 3.981 4.170 -0.001 0.000 0.243 78 I C 2.648 178.661 176.117 -0.174 0.000 1.080 78 I CA 0.914 62.110 61.300 -0.174 0.000 1.339 78 I CB -0.156 37.646 38.000 -0.330 0.000 1.039 78 I HN 0.123 nan 8.210 nan 0.000 0.409 79 L N -0.204 120.894 121.223 -0.208 0.000 2.275 79 L HA -0.156 4.183 4.340 -0.001 0.000 0.215 79 L C 2.458 179.284 176.870 -0.074 0.000 1.119 79 L CA 1.121 55.871 54.840 -0.149 0.000 0.790 79 L CB -0.458 41.514 42.059 -0.144 0.000 0.919 79 L HN 0.191 nan 8.230 nan 0.000 0.443 80 R N -0.843 119.618 120.500 -0.064 0.000 2.254 80 R HA 0.061 4.401 4.340 -0.001 0.000 0.195 80 R C 0.721 177.004 176.300 -0.029 0.000 0.957 80 R CA -0.144 55.933 56.100 -0.039 0.000 1.024 80 R CB 0.138 30.417 30.300 -0.035 0.000 0.952 80 R HN 0.209 nan 8.270 nan 0.000 0.484 81 N N 0.699 119.378 118.700 -0.035 0.000 2.422 81 N HA 0.071 4.810 4.740 -0.001 0.000 0.264 81 N C 0.413 175.917 175.510 -0.010 0.000 1.063 81 N CA 0.085 53.122 53.050 -0.022 0.000 0.959 81 N CB 1.734 40.205 38.487 -0.026 0.000 1.087 81 N HN 0.047 nan 8.380 nan 0.000 0.483 82 A N 4.426 127.244 122.820 -0.004 0.000 1.972 82 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 82 A C 1.935 179.525 177.584 0.009 0.000 1.169 82 A CA 1.433 53.472 52.037 0.003 0.000 0.635 82 A CB -0.004 18.997 19.000 0.002 0.000 0.810 82 A HN 0.708 nan 8.150 nan 0.000 0.446 83 K N -0.650 119.755 120.400 0.008 0.000 2.186 83 K HA 0.247 4.566 4.320 -0.001 0.000 0.202 83 K C 1.677 178.290 176.600 0.022 0.000 1.052 83 K CA 0.637 56.932 56.287 0.014 0.000 0.965 83 K CB -0.123 32.385 32.500 0.014 0.000 0.746 83 K HN 0.460 nan 8.250 nan 0.000 0.457 84 L N 0.355 121.589 121.223 0.018 0.000 2.168 84 L HA 0.018 4.357 4.340 -0.001 0.000 0.203 84 L C 2.366 179.277 176.870 0.068 0.000 1.078 84 L CA 0.740 55.600 54.840 0.033 0.000 0.780 84 L CB -0.296 41.766 42.059 0.005 0.000 0.939 84 L HN 0.096 nan 8.230 nan 0.000 0.451 85 K N 0.724 121.148 120.400 0.040 0.000 2.044 85 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 85 K C -0.548 176.124 176.600 0.119 0.000 1.049 85 K CA 1.848 58.173 56.287 0.063 0.000 0.927 85 K CB -0.804 31.710 32.500 0.023 0.000 0.713 85 K HN 0.181 nan 8.250 nan 0.000 0.443 86 P HA -0.106 nan 4.420 nan 0.000 0.217 86 P C 1.549 178.899 177.300 0.084 0.000 1.150 86 P CA 1.041 64.183 63.100 0.071 0.000 0.832 86 P CB -0.052 31.673 31.700 0.041 0.000 0.787 87 V N -0.921 119.048 119.914 0.093 0.000 2.307 87 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 87 V C 2.555 178.730 176.094 0.136 0.000 1.045 87 V CA 1.709 64.067 62.300 0.096 0.000 1.024 87 V CB -1.660 30.210 31.823 0.079 0.000 0.651 87 V HN -0.030 nan 8.190 nan 0.000 0.449 88 Y N 1.583 121.913 120.300 0.049 0.000 2.081 88 Y HA -0.300 4.249 4.550 -0.003 0.000 0.280 88 Y C 2.447 178.377 175.900 0.050 0.000 1.163 88 Y CA 2.244 60.377 58.100 0.054 0.000 1.135 88 Y CB -0.338 38.144 38.460 0.036 0.000 0.970 88 Y HN 0.288 nan 8.280 nan 0.000 0.498 89 D N -0.821 119.699 120.400 0.200 0.000 2.221 89 D HA -0.165 4.474 4.640 -0.001 0.000 0.204 89 D C 2.358 178.674 176.300 0.026 0.000 0.982 89 D CA 1.582 55.644 54.000 0.103 0.000 0.857 89 D CB -0.411 40.458 40.800 0.116 0.000 0.934 89 D HN 0.504 nan 8.370 nan 0.000 0.475 90 S N -0.662 115.059 115.700 0.036 0.000 2.496 90 S HA 0.023 4.492 4.470 -0.001 0.000 0.224 90 S C 1.063 175.690 174.600 0.045 0.000 0.996 90 S CA -0.134 58.089 58.200 0.038 0.000 0.927 90 S CB -0.102 63.126 63.200 0.045 0.000 0.774 90 S HN 0.088 nan 8.310 nan 0.000 0.524 91 L N 3.162 124.388 121.223 0.004 0.000 2.439 91 L HA 0.331 4.671 4.340 -0.001 0.000 0.261 91 L C 0.692 177.520 176.870 -0.069 0.000 1.153 91 L CA -0.820 54.027 54.840 0.012 0.000 0.808 91 L CB 0.440 42.484 42.059 -0.025 0.000 1.126 91 L HN 0.406 nan 8.230 nan 0.000 0.460 92 D N 1.227 121.592 120.400 -0.057 0.000 2.384 92 D HA 0.070 4.710 4.640 -0.001 0.000 0.244 92 D C 0.753 176.957 176.300 -0.160 0.000 1.251 92 D CA -0.086 53.853 54.000 -0.100 0.000 0.961 92 D CB 1.312 42.049 40.800 -0.105 0.000 1.116 92 D HN 0.566 nan 8.370 nan 0.000 0.484 93 A N 0.581 123.322 122.820 -0.132 0.000 1.902 93 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 93 A C 2.393 179.878 177.584 -0.165 0.000 1.181 93 A CA 1.467 53.434 52.037 -0.117 0.000 0.623 93 A CB -0.859 18.118 19.000 -0.038 0.000 0.818 93 A HN 0.434 nan 8.150 nan 0.000 0.443 94 V N 0.047 119.802 119.914 -0.266 0.000 2.270 94 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 94 V C 2.600 178.380 176.094 -0.525 0.000 1.043 94 V CA 2.172 64.154 62.300 -0.529 0.000 1.014 94 V CB -0.826 30.532 31.823 -0.774 0.000 0.645 94 V HN 0.531 nan 8.190 nan 0.000 0.447 95 R N -0.248 120.013 120.500 -0.400 0.000 2.120 95 R HA -0.129 4.211 4.340 -0.001 0.000 0.234 95 R C 2.491 178.670 176.300 -0.202 0.000 1.123 95 R CA 1.234 57.151 56.100 -0.304 0.000 0.975 95 R CB -0.381 29.834 30.300 -0.141 0.000 0.866 95 R HN 0.465 nan 8.270 nan 0.000 0.446 96 R N 0.125 120.498 120.500 -0.211 0.000 2.103 96 R HA -0.164 4.175 4.340 -0.001 0.000 0.242 96 R C 2.417 178.674 176.300 -0.072 0.000 1.142 96 R CA 1.811 57.783 56.100 -0.214 0.000 0.960 96 R CB -0.504 29.552 30.300 -0.406 0.000 0.858 96 R HN 0.278 nan 8.270 nan 0.000 0.439 97 C N -0.180 119.041 119.300 -0.130 0.000 2.413 97 C HA -0.095 4.364 4.460 -0.001 0.000 0.277 97 C C 2.895 177.783 174.990 -0.171 0.000 1.265 97 C CA 0.672 59.640 59.018 -0.084 0.000 1.752 97 C CB -1.049 26.716 27.740 0.041 0.000 1.998 97 C HN 0.607 nan 8.230 nan 0.000 0.489 98 A N 0.048 122.633 122.820 -0.391 0.000 1.933 98 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 98 A C 2.043 179.425 177.584 -0.337 0.000 1.175 98 A CA 1.676 53.344 52.037 -0.615 0.000 0.628 98 A CB -0.576 17.519 19.000 -1.508 0.000 0.814 98 A HN 0.501 nan 8.150 nan 0.000 0.444 99 L N -0.084 121.108 121.223 -0.052 0.000 2.056 99 L HA -0.052 4.288 4.340 -0.001 0.000 0.207 99 L C 2.236 179.174 176.870 0.113 0.000 1.078 99 L CA 1.562 56.545 54.840 0.239 0.000 0.749 99 L CB -0.420 41.851 42.059 0.354 0.000 0.901 99 L HN 0.438 nan 8.230 nan 0.000 0.433 100 I N -0.282 120.346 120.570 0.096 0.000 2.163 100 I HA -0.377 3.792 4.170 -0.001 0.000 0.243 100 I C 2.289 178.438 176.117 0.053 0.000 1.085 100 I CA 1.944 63.283 61.300 0.065 0.000 1.347 100 I CB -0.565 37.458 38.000 0.037 0.000 1.044 100 I HN 0.458 nan 8.210 nan 0.000 0.408 101 N N 0.740 119.447 118.700 0.012 0.000 2.069 101 N HA -0.215 4.524 4.740 -0.001 0.000 0.191 101 N C 2.046 177.623 175.510 0.112 0.000 1.031 101 N CA 1.452 54.529 53.050 0.046 0.000 0.852 101 N CB -0.027 38.480 38.487 0.034 0.000 1.018 101 N HN 0.191 nan 8.380 nan 0.000 0.423 102 M N -0.275 119.344 119.600 0.030 0.000 2.080 102 M HA -0.164 4.315 4.480 -0.001 0.000 0.260 102 M C 2.055 178.303 176.300 -0.087 0.000 1.068 102 M CA 1.163 56.395 55.300 -0.113 0.000 1.109 102 M CB -0.249 32.169 32.600 -0.303 0.000 1.342 102 M HN 0.080 nan 8.290 nan 0.000 0.405 103 V N -0.102 119.798 119.914 -0.023 0.000 2.407 103 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 103 V C 2.127 178.261 176.094 0.067 0.000 1.055 103 V CA 1.896 64.192 62.300 -0.005 0.000 1.049 103 V CB -0.825 30.999 31.823 0.001 0.000 0.662 103 V HN 0.379 nan 8.190 nan 0.000 0.455 104 F N 0.471 120.407 119.950 -0.022 0.000 2.186 104 F HA -0.183 4.343 4.527 -0.002 0.000 0.299 104 F C 2.521 178.339 175.800 0.030 0.000 1.090 104 F CA 2.210 60.220 58.000 0.016 0.000 1.307 104 F CB -0.106 38.922 39.000 0.047 0.000 1.019 104 F HN 0.119 nan 8.300 nan 0.000 0.489 105 Q N -0.030 119.933 119.800 0.271 0.000 2.096 105 Q HA -0.142 4.197 4.340 -0.001 0.000 0.197 105 Q C 2.029 178.066 176.000 0.063 0.000 0.964 105 Q CA 1.742 57.664 55.803 0.198 0.000 0.838 105 Q CB -0.036 28.846 28.738 0.240 0.000 0.906 105 Q HN 0.620 nan 8.270 nan 0.000 0.444 106 M N -2.280 117.317 119.600 -0.006 0.000 2.313 106 M HA 0.360 4.839 4.480 -0.001 0.000 0.273 106 M C 0.390 176.660 176.300 -0.049 0.000 1.049 106 M CA 0.664 55.944 55.300 -0.035 0.000 1.004 106 M CB 1.299 33.843 32.600 -0.094 0.000 1.461 106 M HN 0.096 nan 8.290 nan 0.000 0.514 107 G N 1.837 110.599 108.800 -0.064 0.000 2.755 107 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.686 107 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.686 107 G C -0.098 174.765 174.900 -0.061 0.000 1.427 107 G CA 0.044 45.105 45.100 -0.065 0.000 0.873 107 G HN 0.541 nan 8.290 nan 0.000 0.580 108 E N -0.221 119.948 120.200 -0.052 0.000 2.070 108 E HA -0.193 4.156 4.350 -0.001 0.000 0.197 108 E C 2.756 179.336 176.600 -0.034 0.000 1.004 108 E CA 2.139 58.512 56.400 -0.045 0.000 0.805 108 E CB -0.146 29.532 29.700 -0.038 0.000 0.744 108 E HN 0.651 nan 8.360 nan 0.000 0.451 109 T N -0.301 114.239 114.554 -0.023 0.000 2.674 109 T HA -0.140 4.209 4.350 -0.001 0.000 0.265 109 T C 1.807 176.518 174.700 0.018 0.000 1.039 109 T CA 1.299 63.397 62.100 -0.003 0.000 1.150 109 T CB -0.665 68.201 68.868 -0.003 0.000 0.864 109 T HN 0.373 nan 8.240 nan 0.000 0.427 110 G N 0.977 109.784 108.800 0.012 0.000 2.446 110 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.217 110 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.217 110 G C 1.707 176.642 174.900 0.058 0.000 1.168 110 G CA 0.981 46.115 45.100 0.058 0.000 0.771 110 G HN 0.443 nan 8.290 nan 0.000 0.551 111 V N 1.448 121.297 119.914 -0.108 0.000 2.427 111 V HA -0.043 4.076 4.120 -0.001 0.000 0.248 111 V C 3.243 179.304 176.094 -0.055 0.000 1.051 111 V CA 1.727 63.866 62.300 -0.269 0.000 1.048 111 V CB -0.682 30.964 31.823 -0.295 0.000 0.666 111 V HN 0.457 nan 8.190 nan 0.000 0.456 112 A N 0.582 123.402 122.820 0.001 0.000 2.178 112 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 112 A C 2.226 179.866 177.584 0.093 0.000 1.157 112 A CA 1.429 53.488 52.037 0.037 0.000 0.689 112 A CB -0.780 18.231 19.000 0.018 0.000 0.787 112 A HN 0.547 nan 8.150 nan 0.000 0.465 113 G N -1.834 107.061 108.800 0.158 0.000 2.744 113 G HA2 0.073 4.032 3.960 -0.001 0.000 0.211 113 G HA3 0.073 4.032 3.960 -0.001 0.000 0.211 113 G C 0.549 175.584 174.900 0.225 0.000 1.143 113 G CA -0.083 45.118 45.100 0.169 0.000 0.788 113 G HN 0.486 nan 8.290 nan 0.000 0.534 114 F N 2.055 121.987 119.950 -0.029 0.000 2.733 114 F HA 0.146 4.672 4.527 -0.003 0.000 0.344 114 F C 2.040 177.821 175.800 -0.031 0.000 1.179 114 F CA -0.640 57.343 58.000 -0.029 0.000 1.316 114 F CB -0.070 38.900 39.000 -0.051 0.000 1.577 114 F HN -0.037 nan 8.300 nan 0.000 0.591 115 T N -0.007 114.611 114.554 0.107 0.000 2.592 115 T HA -0.301 4.048 4.350 -0.001 0.000 0.267 115 T C 1.994 176.712 174.700 0.031 0.000 1.060 115 T CA 1.936 64.067 62.100 0.051 0.000 1.167 115 T CB -0.138 68.741 68.868 0.019 0.000 0.863 115 T HN 0.431 nan 8.240 nan 0.000 0.431 116 N N 0.806 119.515 118.700 0.014 0.000 2.120 116 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 116 N C 2.227 177.738 175.510 0.002 0.000 1.024 116 N CA 1.192 54.240 53.050 -0.003 0.000 0.852 116 N CB -0.501 37.974 38.487 -0.020 0.000 1.003 116 N HN 0.313 nan 8.380 nan 0.000 0.424 117 S N 1.538 117.259 115.700 0.035 0.000 2.382 117 S HA 0.030 4.499 4.470 -0.001 0.000 0.228 117 S C 2.200 176.786 174.600 -0.024 0.000 1.027 117 S CA 0.528 58.745 58.200 0.027 0.000 0.991 117 S CB -0.244 63.023 63.200 0.111 0.000 0.823 117 S HN 0.235 nan 8.310 nan 0.000 0.469 118 L N 0.979 122.204 121.223 0.003 0.000 2.012 118 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 118 L C 2.946 179.795 176.870 -0.035 0.000 1.073 118 L CA 1.260 56.087 54.840 -0.022 0.000 0.748 118 L CB -0.474 41.592 42.059 0.012 0.000 0.891 118 L HN 0.240 nan 8.230 nan 0.000 0.431 119 R N 0.050 120.533 120.500 -0.028 0.000 2.080 119 R HA -0.193 4.146 4.340 -0.001 0.000 0.236 119 R C 2.280 178.536 176.300 -0.073 0.000 1.137 119 R CA 1.938 58.013 56.100 -0.041 0.000 0.943 119 R CB -0.411 29.869 30.300 -0.032 0.000 0.846 119 R HN 0.346 nan 8.270 nan 0.000 0.431 120 M N 0.351 119.904 119.600 -0.079 0.000 2.159 120 M HA -0.191 4.288 4.480 -0.001 0.000 0.263 120 M C 2.325 178.520 176.300 -0.175 0.000 1.063 120 M CA 1.516 56.745 55.300 -0.117 0.000 1.110 120 M CB -0.219 32.330 32.600 -0.085 0.000 1.374 120 M HN 0.127 nan 8.290 nan 0.000 0.411 121 L N -0.646 120.500 121.223 -0.129 0.000 2.046 121 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 121 L C 2.626 179.417 176.870 -0.131 0.000 1.077 121 L CA 1.320 56.102 54.840 -0.096 0.000 0.747 121 L CB -0.696 41.321 42.059 -0.069 0.000 0.896 121 L HN 0.385 nan 8.230 nan 0.000 0.432 122 Q N -0.155 119.591 119.800 -0.090 0.000 2.135 122 Q HA -0.262 4.077 4.340 -0.001 0.000 0.204 122 Q C 2.096 178.012 176.000 -0.140 0.000 0.981 122 Q CA 1.524 57.283 55.803 -0.072 0.000 0.856 122 Q CB 0.020 28.733 28.738 -0.042 0.000 0.902 122 Q HN 0.563 nan 8.270 nan 0.000 0.425 123 Q N -0.070 119.613 119.800 -0.194 0.000 2.472 123 Q HA -0.041 4.299 4.340 -0.001 0.000 0.208 123 Q C -0.316 175.447 176.000 -0.396 0.000 0.958 123 Q CA 0.324 55.988 55.803 -0.231 0.000 0.932 123 Q CB 0.321 28.947 28.738 -0.187 0.000 1.007 123 Q HN 0.165 nan 8.270 nan 0.000 0.508 124 K N 0.030 120.009 120.400 -0.701 0.000 3.129 124 K HA -0.209 4.110 4.320 -0.001 0.000 0.273 124 K C -0.815 174.947 176.600 -1.396 0.000 1.123 124 K CA 0.567 55.967 56.287 -1.478 0.000 0.800 124 K CB -1.442 30.541 32.500 -0.862 0.000 1.238 124 K HN 0.278 nan 8.250 nan 0.000 0.492 125 R N 0.330 120.329 120.500 -0.834 0.000 3.570 125 R HA 0.102 4.441 4.340 -0.001 0.000 0.233 125 R C 0.753 176.899 176.300 -0.256 0.000 1.492 125 R CA -0.341 55.484 56.100 -0.459 0.000 1.504 125 R CB -0.227 29.927 30.300 -0.243 0.000 1.314 125 R HN 0.289 nan 8.270 nan 0.000 0.687 126 W N 0.739 122.037 121.300 -0.004 0.000 2.318 126 W HA -0.206 4.454 4.660 0.000 0.000 0.313 126 W C 1.116 177.646 176.519 0.017 0.000 1.221 126 W CA 0.660 58.012 57.345 0.011 0.000 1.266 126 W CB -0.075 29.401 29.460 0.027 0.000 1.150 126 W HN 0.381 nan 8.180 nan 0.000 0.496 127 D N 0.048 120.577 120.400 0.216 0.000 2.144 127 D HA -0.145 4.494 4.640 -0.001 0.000 0.200 127 D C 1.772 178.119 176.300 0.078 0.000 0.978 127 D CA 1.549 55.628 54.000 0.132 0.000 0.833 127 D CB -0.317 40.540 40.800 0.094 0.000 0.961 127 D HN 0.147 nan 8.370 nan 0.000 0.470 128 E N 0.611 120.834 120.200 0.037 0.000 2.051 128 E HA -0.089 4.261 4.350 -0.001 0.000 0.192 128 E C 2.043 178.656 176.600 0.021 0.000 0.991 128 E CA 1.207 57.613 56.400 0.010 0.000 0.799 128 E CB -0.287 29.397 29.700 -0.025 0.000 0.748 128 E HN 0.246 nan 8.360 nan 0.000 0.449 129 A N 1.132 123.970 122.820 0.031 0.000 1.933 129 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 129 A C 2.378 180.009 177.584 0.078 0.000 1.175 129 A CA 1.816 53.873 52.037 0.034 0.000 0.628 129 A CB -0.875 18.135 19.000 0.018 0.000 0.814 129 A HN 0.288 nan 8.150 nan 0.000 0.444 130 A N -0.591 122.301 122.820 0.120 0.000 1.902 130 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 130 A C 2.241 179.871 177.584 0.076 0.000 1.181 130 A CA 1.797 53.919 52.037 0.142 0.000 0.623 130 A CB -0.955 18.136 19.000 0.151 0.000 0.818 130 A HN 0.379 nan 8.150 nan 0.000 0.443 131 V N 1.081 121.019 119.914 0.040 0.000 2.295 131 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 131 V C 2.523 178.606 176.094 -0.019 0.000 1.049 131 V CA 2.219 64.514 62.300 -0.008 0.000 1.024 131 V CB -0.900 30.919 31.823 -0.007 0.000 0.648 131 V HN 0.744 nan 8.190 nan 0.000 0.447 132 N N 0.064 118.770 118.700 0.011 0.000 2.120 132 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 132 N C 1.927 177.473 175.510 0.061 0.000 1.024 132 N CA 1.516 54.574 53.050 0.014 0.000 0.852 132 N CB -0.101 38.396 38.487 0.017 0.000 1.003 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 L N 0.883 122.198 121.223 0.155 0.000 2.079 133 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 133 L C 2.515 179.577 176.870 0.320 0.000 1.081 133 L CA 1.285 56.343 54.840 0.364 0.000 0.752 133 L CB -0.408 41.937 42.059 0.477 0.000 0.896 133 L HN 0.191 nan 8.230 nan 0.000 0.433 134 A N -0.831 121.999 122.820 0.016 0.000 2.121 134 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 134 A C 1.448 178.845 177.584 -0.312 0.000 1.154 134 A CA 0.897 52.679 52.037 -0.425 0.000 0.679 134 A CB -0.223 18.258 19.000 -0.865 0.000 0.795 134 A HN 0.104 nan 8.150 nan 0.000 0.458 135 K N 1.609 121.946 120.400 -0.106 0.000 2.502 135 K HA 0.240 4.560 4.320 -0.001 0.000 0.244 135 K C -0.614 175.984 176.600 -0.003 0.000 1.249 135 K CA 0.346 56.598 56.287 -0.058 0.000 1.193 135 K CB -0.145 32.321 32.500 -0.057 0.000 1.674 135 K HN 0.490 nan 8.250 nan 0.000 0.302 136 S N -1.728 114.028 115.700 0.094 0.000 2.570 136 S HA 0.360 4.830 4.470 -0.001 0.000 0.270 136 S C 0.609 175.346 174.600 0.228 0.000 1.149 136 S CA -1.173 57.112 58.200 0.143 0.000 0.837 136 S CB 1.724 65.114 63.200 0.316 0.000 1.124 136 S HN 0.355 nan 8.310 nan 0.000 0.465 137 R N -0.109 120.509 120.500 0.196 0.000 2.091 137 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 137 R C 1.903 178.383 176.300 0.301 0.000 1.136 137 R CA 2.274 58.496 56.100 0.203 0.000 0.959 137 R CB -0.535 29.863 30.300 0.163 0.000 0.856 137 R HN 0.815 nan 8.270 nan 0.000 0.437 138 W N 0.675 122.102 121.300 0.212 0.000 2.290 138 W HA -0.340 4.320 4.660 -0.000 0.000 0.323 138 W C 1.926 178.579 176.519 0.222 0.000 1.260 138 W CA 2.183 59.673 57.345 0.242 0.000 1.266 138 W CB -1.030 28.651 29.460 0.368 0.000 1.149 138 W HN 0.254 nan 8.180 nan 0.000 0.482 139 Y N 1.320 121.626 120.300 0.010 0.000 2.220 139 Y HA -0.148 4.401 4.550 -0.001 0.000 0.291 139 Y C 2.221 178.036 175.900 -0.142 0.000 1.129 139 Y CA 2.618 60.551 58.100 -0.279 0.000 1.161 139 Y CB -0.923 37.465 38.460 -0.122 0.000 0.997 139 Y HN 0.002 nan 8.280 nan 0.000 0.522 140 N N -0.406 118.395 118.700 0.169 0.000 2.166 140 N HA -0.182 4.557 4.740 -0.001 0.000 0.186 140 N C 1.625 177.114 175.510 -0.034 0.000 1.019 140 N CA 1.322 54.409 53.050 0.062 0.000 0.856 140 N CB -0.129 38.428 38.487 0.116 0.000 0.993 140 N HN 0.275 nan 8.380 nan 0.000 0.426 141 Q N -0.451 119.347 119.800 -0.003 0.000 2.212 141 Q HA 0.086 4.425 4.340 -0.001 0.000 0.199 141 Q C 0.250 176.213 176.000 -0.062 0.000 0.950 141 Q CA 1.009 56.809 55.803 -0.006 0.000 0.863 141 Q CB 0.140 28.916 28.738 0.063 0.000 0.944 141 Q HN 0.456 nan 8.270 nan 0.000 0.465 142 T N -2.779 111.692 114.554 -0.138 0.000 3.542 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.276 142 T C -2.339 172.144 174.700 -0.361 0.000 1.412 142 T CA -1.438 60.559 62.100 -0.172 0.000 1.664 142 T CB 1.321 70.153 68.868 -0.060 0.000 0.863 142 T HN -0.077 nan 8.240 nan 0.000 0.661 143 P HA -0.131 nan 4.420 nan 0.000 0.215 143 P C 1.169 178.178 177.300 -0.485 0.000 1.153 143 P CA 1.232 63.926 63.100 -0.677 0.000 0.853 143 P CB 0.107 31.439 31.700 -0.613 0.000 0.788 144 N N -0.558 117.969 118.700 -0.289 0.000 2.106 144 N HA -0.132 4.608 4.740 -0.001 0.000 0.188 144 N C 2.162 177.563 175.510 -0.182 0.000 1.029 144 N CA 0.583 53.510 53.050 -0.204 0.000 0.848 144 N CB -0.329 38.073 38.487 -0.142 0.000 1.007 144 N HN 0.064 nan 8.380 nan 0.000 0.423 145 R N 1.194 121.604 120.500 -0.150 0.000 2.073 145 R HA -0.080 4.259 4.340 -0.001 0.000 0.234 145 R C 2.170 178.411 176.300 -0.099 0.000 1.134 145 R CA 1.442 57.500 56.100 -0.070 0.000 0.952 145 R CB -0.251 30.067 30.300 0.030 0.000 0.850 145 R HN 0.175 nan 8.270 nan 0.000 0.433 146 A N 2.280 124.880 122.820 -0.366 0.000 1.940 146 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 146 A C 2.066 179.499 177.584 -0.252 0.000 1.176 146 A CA 1.867 53.480 52.037 -0.707 0.000 0.631 146 A CB -0.584 17.565 19.000 -1.417 0.000 0.814 146 A HN 0.555 nan 8.150 nan 0.000 0.446 147 K N -0.474 119.812 120.400 -0.190 0.000 2.211 147 K HA -0.102 4.217 4.320 -0.001 0.000 0.203 147 K C 1.963 178.559 176.600 -0.007 0.000 1.050 147 K CA 1.190 57.465 56.287 -0.022 0.000 0.945 147 K CB -0.268 32.224 32.500 -0.013 0.000 0.732 147 K HN 0.431 nan 8.250 nan 0.000 0.451 148 R N 0.738 121.197 120.500 -0.068 0.000 2.075 148 R HA -0.032 4.308 4.340 -0.001 0.000 0.232 148 R C 2.408 178.761 176.300 0.088 0.000 1.126 148 R CA 1.330 57.359 56.100 -0.118 0.000 0.963 148 R CB -0.330 29.721 30.300 -0.415 0.000 0.858 148 R HN 0.031 nan 8.270 nan 0.000 0.435 149 V N 1.389 121.412 119.914 0.182 0.000 2.358 149 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 149 V C 2.255 178.480 176.094 0.220 0.000 1.047 149 V CA 1.613 64.057 62.300 0.239 0.000 1.035 149 V CB -0.353 31.727 31.823 0.428 0.000 0.658 149 V HN 0.267 nan 8.190 nan 0.000 0.452 150 I N 0.015 120.779 120.570 0.323 0.000 2.226 150 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 150 I C 2.542 178.804 176.117 0.241 0.000 1.100 150 I CA 1.831 63.357 61.300 0.377 0.000 1.374 150 I CB -0.621 37.570 38.000 0.318 0.000 1.057 150 I HN 0.305 nan 8.210 nan 0.000 0.413 151 T N 0.013 114.649 114.554 0.137 0.000 2.788 151 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 151 T C 1.877 176.596 174.700 0.032 0.000 1.044 151 T CA 1.977 64.124 62.100 0.078 0.000 1.139 151 T CB -0.345 68.548 68.868 0.042 0.000 0.867 151 T HN 0.388 nan 8.240 nan 0.000 0.454 152 T N 1.425 115.983 114.554 0.007 0.000 2.746 152 T HA -0.006 4.343 4.350 -0.001 0.000 0.267 152 T C 1.603 176.172 174.700 -0.219 0.000 1.039 152 T CA 1.051 63.059 62.100 -0.152 0.000 1.142 152 T CB -0.534 68.223 68.868 -0.185 0.000 0.866 152 T HN 0.400 nan 8.240 nan 0.000 0.444 153 F N 0.899 120.797 119.950 -0.087 0.000 2.186 153 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 153 F C 2.843 178.533 175.800 -0.183 0.000 1.090 153 F CA 0.660 58.586 58.000 -0.124 0.000 1.307 153 F CB -0.075 38.962 39.000 0.061 0.000 1.019 153 F HN -0.044 nan 8.300 nan 0.000 0.489 154 R N 0.162 120.750 120.500 0.148 0.000 2.080 154 R HA -0.179 4.160 4.340 -0.001 0.000 0.236 154 R C 2.258 178.502 176.300 -0.094 0.000 1.137 154 R CA 2.260 58.413 56.100 0.088 0.000 0.943 154 R CB -0.513 29.857 30.300 0.117 0.000 0.846 154 R HN 0.359 nan 8.270 nan 0.000 0.431 155 T N -4.632 109.839 114.554 -0.138 0.000 3.039 155 T HA 0.178 4.527 4.350 -0.001 0.000 0.250 155 T C 1.383 175.912 174.700 -0.285 0.000 1.052 155 T CA 0.689 62.688 62.100 -0.168 0.000 1.125 155 T CB 0.546 69.359 68.868 -0.092 0.000 0.908 155 T HN 0.426 nan 8.240 nan 0.000 0.473 156 G N 2.227 110.805 108.800 -0.371 0.000 2.148 156 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.254 156 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.254 156 G C 0.098 174.771 174.900 -0.378 0.000 0.981 156 G CA 0.481 45.321 45.100 -0.433 0.000 0.670 156 G HN 1.098 nan 8.290 nan 0.000 0.528 157 I N -5.737 114.646 120.570 -0.312 0.000 3.206 157 I HA 0.763 4.932 4.170 -0.001 0.000 0.313 157 I C 0.554 176.553 176.117 -0.197 0.000 1.103 157 I CA -2.254 58.903 61.300 -0.239 0.000 0.985 157 I CB 1.111 39.067 38.000 -0.074 0.000 1.240 157 I HN -0.085 nan 8.210 nan 0.000 0.464 158 W N 0.538 121.838 121.300 0.000 0.000 3.325 158 W HA 0.204 4.864 4.660 -0.001 0.000 0.370 158 W C 1.019 177.593 176.519 0.092 0.000 1.169 158 W CA -0.321 57.054 57.345 0.050 0.000 1.874 158 W CB 0.122 29.592 29.460 0.017 0.000 1.076 158 W HN 0.515 nan 8.180 nan 0.000 0.684 159 D N 0.740 121.281 120.400 0.234 0.000 2.182 159 D HA -0.203 4.436 4.640 -0.001 0.000 0.201 159 D C 2.251 178.629 176.300 0.129 0.000 0.986 159 D CA 1.586 55.679 54.000 0.155 0.000 0.847 159 D CB -0.560 40.288 40.800 0.081 0.000 0.942 159 D HN 0.174 nan 8.370 nan 0.000 0.467 160 A N -0.328 122.567 122.820 0.124 0.000 2.024 160 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 160 A C 1.475 178.949 177.584 -0.184 0.000 1.164 160 A CA 1.070 53.083 52.037 -0.039 0.000 0.643 160 A CB -0.698 18.247 19.000 -0.091 0.000 0.806 160 A HN 0.315 nan 8.150 nan 0.000 0.451 161 Y N -1.812 118.557 120.300 0.115 0.000 2.458 161 Y HA 0.181 4.730 4.550 -0.002 0.000 0.256 161 Y C 2.077 178.001 175.900 0.040 0.000 1.159 161 Y CA 0.525 58.676 58.100 0.086 0.000 1.261 161 Y CB 0.385 38.922 38.460 0.128 0.000 1.119 161 Y HN 0.092 nan 8.280 nan 0.000 0.524 162 K N 0.688 121.179 120.400 0.151 0.000 2.103 162 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 162 K C 1.565 178.190 176.600 0.042 0.000 1.052 162 K CA 1.027 57.365 56.287 0.086 0.000 0.945 162 K CB -0.207 32.340 32.500 0.078 0.000 0.722 162 K HN 0.205 nan 8.250 nan 0.000 0.443 163 N N 0.397 119.112 118.700 0.024 0.000 2.025 163 N HA -0.142 4.597 4.740 -0.001 0.000 0.194 163 N C 0.520 176.029 175.510 -0.002 0.000 1.044 163 N CA 0.807 53.857 53.050 -0.000 0.000 0.851 163 N CB -0.452 38.022 38.487 -0.022 0.000 1.036 163 N HN 0.008 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.219 121.223 -0.007 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.842 54.840 0.003 0.000 0.813 164 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502