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 1g1w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFMMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.726 176.300 -0.957 0.000 1.140 1 M CA 0.000 54.770 55.300 -0.883 0.000 0.988 1 M CB 0.000 31.755 32.600 -1.408 0.000 1.302 2 N N 1.779 120.003 118.700 -0.793 0.000 3.039 2 N HA 0.482 5.222 4.740 -0.001 0.000 0.257 2 N C -0.138 175.172 175.510 -0.334 0.000 1.497 2 N CA -0.653 52.147 53.050 -0.418 0.000 0.861 2 N CB 0.279 38.706 38.487 -0.101 0.000 1.479 2 N HN 0.625 nan 8.380 nan 0.000 0.547 3 I N -0.352 120.153 120.570 -0.108 0.000 2.264 3 I HA -0.003 4.166 4.170 -0.001 0.000 0.248 3 I C 1.162 177.116 176.117 -0.272 0.000 1.111 3 I CA 1.411 62.603 61.300 -0.179 0.000 1.382 3 I CB -0.519 37.350 38.000 -0.218 0.000 1.060 3 I HN 0.596 nan 8.210 nan 0.000 0.418 4 F N 0.955 120.825 119.950 -0.134 0.000 2.102 4 F HA -0.174 4.353 4.527 -0.001 0.000 0.298 4 F C 2.528 178.366 175.800 0.065 0.000 1.105 4 F CA 1.884 59.851 58.000 -0.055 0.000 1.239 4 F CB -0.745 38.201 39.000 -0.090 0.000 0.991 4 F HN 0.102 nan 8.300 nan 0.000 0.474 5 E N -0.126 120.135 120.200 0.101 0.000 2.077 5 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 5 E C 2.233 178.772 176.600 -0.101 0.000 0.989 5 E CA 1.394 57.780 56.400 -0.023 0.000 0.800 5 E CB -0.293 29.308 29.700 -0.164 0.000 0.746 5 E HN 0.403 nan 8.360 nan 0.000 0.452 6 M N 0.659 120.112 119.600 -0.245 0.000 2.065 6 M HA -0.220 4.259 4.480 -0.001 0.000 0.259 6 M C 2.179 178.395 176.300 -0.141 0.000 1.071 6 M CA 1.610 56.690 55.300 -0.366 0.000 1.109 6 M CB -0.061 32.291 32.600 -0.414 0.000 1.313 6 M HN 0.127 nan 8.290 nan 0.000 0.408 7 L N -0.448 120.715 121.223 -0.099 0.000 2.201 7 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 7 L C 2.570 179.390 176.870 -0.082 0.000 1.105 7 L CA 0.867 55.648 54.840 -0.100 0.000 0.775 7 L CB -0.555 41.383 42.059 -0.201 0.000 0.913 7 L HN 0.332 nan 8.230 nan 0.000 0.440 8 R N 0.861 121.351 120.500 -0.017 0.000 2.092 8 R HA -0.126 4.213 4.340 -0.001 0.000 0.231 8 R C 1.967 178.237 176.300 -0.049 0.000 1.119 8 R CA 1.563 57.598 56.100 -0.109 0.000 0.970 8 R CB -0.502 29.792 30.300 -0.009 0.000 0.864 8 R HN 0.269 nan 8.270 nan 0.000 0.440 9 I N 0.395 120.973 120.570 0.013 0.000 2.202 9 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 9 I C 1.504 177.669 176.117 0.080 0.000 1.091 9 I CA 1.589 62.929 61.300 0.066 0.000 1.368 9 I CB -0.284 37.815 38.000 0.165 0.000 1.058 9 I HN 0.185 nan 8.210 nan 0.000 0.410 10 D N 0.369 120.838 120.400 0.115 0.000 2.144 10 D HA -0.136 4.503 4.640 -0.001 0.000 0.200 10 D C 2.067 178.410 176.300 0.070 0.000 0.978 10 D CA 1.098 55.169 54.000 0.118 0.000 0.833 10 D CB -0.043 40.856 40.800 0.165 0.000 0.961 10 D HN 0.333 nan 8.370 nan 0.000 0.470 11 E N -0.011 120.207 120.200 0.029 0.000 2.364 11 E HA 0.198 4.548 4.350 -0.001 0.000 0.196 11 E C 1.378 177.980 176.600 0.004 0.000 0.990 11 E CA 0.445 56.876 56.400 0.052 0.000 0.886 11 E CB 0.686 30.415 29.700 0.048 0.000 0.866 11 E HN 0.194 nan 8.360 nan 0.000 0.493 12 G N 1.629 110.401 108.800 -0.047 0.000 2.697 12 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.240 12 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.240 12 G C -0.841 174.000 174.900 -0.099 0.000 1.346 12 G CA -0.038 45.016 45.100 -0.076 0.000 0.887 12 G HN 0.199 nan 8.290 nan 0.000 0.569 13 L N 0.011 121.174 121.223 -0.100 0.000 2.438 13 L HA 0.853 5.192 4.340 -0.001 0.000 0.270 13 L C -0.202 176.618 176.870 -0.084 0.000 0.972 13 L CA -0.715 54.081 54.840 -0.075 0.000 0.831 13 L CB 1.773 43.795 42.059 -0.062 0.000 1.273 13 L HN 0.786 nan 8.230 nan 0.000 0.405 14 R N 5.867 126.343 120.500 -0.040 0.000 2.514 14 R HA 0.442 4.782 4.340 -0.001 0.000 0.296 14 R C -0.126 176.230 176.300 0.093 0.000 1.012 14 R CA -0.630 55.445 56.100 -0.041 0.000 0.897 14 R CB 1.845 31.986 30.300 -0.266 0.000 1.184 14 R HN 0.742 nan 8.270 nan 0.000 0.440 15 L N 1.083 122.342 121.223 0.061 0.000 2.591 15 L HA 0.132 4.471 4.340 -0.001 0.000 0.228 15 L C 0.535 177.460 176.870 0.092 0.000 1.133 15 L CA 0.470 55.354 54.840 0.072 0.000 0.880 15 L CB -0.159 41.924 42.059 0.040 0.000 1.033 15 L HN 0.251 nan 8.230 nan 0.000 0.450 16 K N 0.841 121.315 120.400 0.124 0.000 2.328 16 K HA 0.441 4.761 4.320 -0.001 0.000 0.246 16 K C -0.455 176.276 176.600 0.219 0.000 0.955 16 K CA -0.714 55.650 56.287 0.128 0.000 0.817 16 K CB 1.225 33.782 32.500 0.094 0.000 1.208 16 K HN -0.137 nan 8.250 nan 0.000 0.432 17 I N 4.793 125.458 120.570 0.159 0.000 2.775 17 I HA 0.002 4.172 4.170 -0.001 0.000 0.290 17 I C -0.081 176.207 176.117 0.285 0.000 1.203 17 I CA 0.420 61.821 61.300 0.168 0.000 1.433 17 I CB -0.053 37.986 38.000 0.064 0.000 1.354 17 I HN 0.644 nan 8.210 nan 0.000 0.579 18 Y N 4.164 124.569 120.300 0.175 0.000 2.677 18 Y HA 0.603 5.152 4.550 -0.001 0.000 0.334 18 Y C -1.276 174.727 175.900 0.172 0.000 1.154 18 Y CA -1.616 56.578 58.100 0.158 0.000 1.070 18 Y CB 0.877 39.392 38.460 0.091 0.000 1.294 18 Y HN 0.260 nan 8.280 nan 0.000 0.475 19 K N 2.362 122.865 120.400 0.172 0.000 2.183 19 K HA 0.218 4.538 4.320 -0.001 0.000 0.274 19 K C -0.917 175.723 176.600 0.067 0.000 1.009 19 K CA -0.745 55.518 56.287 -0.040 0.000 0.888 19 K CB 1.216 33.631 32.500 -0.142 0.000 1.078 19 K HN 0.838 nan 8.250 nan 0.000 0.459 20 D N 0.795 121.173 120.400 -0.037 0.000 2.398 20 D HA -0.073 4.567 4.640 -0.001 0.000 0.264 20 D C 1.235 177.530 176.300 -0.008 0.000 1.263 20 D CA -0.218 53.825 54.000 0.071 0.000 1.037 20 D CB -0.113 40.722 40.800 0.059 0.000 1.101 20 D HN 0.552 nan 8.370 nan 0.000 0.551 21 T N -2.753 111.807 114.554 0.010 0.000 2.803 21 T HA -0.181 4.168 4.350 -0.001 0.000 0.269 21 T C 1.101 175.728 174.700 -0.121 0.000 1.052 21 T CA 1.125 63.207 62.100 -0.030 0.000 1.136 21 T CB -0.326 68.547 68.868 0.007 0.000 0.864 21 T HN 0.430 nan 8.240 nan 0.000 0.467 22 E N 1.046 121.103 120.200 -0.237 0.000 2.489 22 E HA 0.240 4.589 4.350 -0.001 0.000 0.193 22 E C 1.655 177.864 176.600 -0.653 0.000 1.057 22 E CA 0.575 56.689 56.400 -0.477 0.000 0.866 22 E CB -0.045 29.206 29.700 -0.749 0.000 0.916 22 E HN 0.772 nan 8.360 nan 0.000 0.500 23 G N 1.171 109.699 108.800 -0.454 0.000 2.132 23 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.234 23 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.234 23 G C -0.332 174.324 174.900 -0.408 0.000 0.989 23 G CA -0.081 44.796 45.100 -0.371 0.000 0.676 23 G HN 0.130 nan 8.290 nan 0.000 0.522 24 Y N -0.444 119.731 120.300 -0.209 0.000 2.352 24 Y HA 0.651 5.200 4.550 -0.001 0.000 0.326 24 Y C 0.689 176.420 175.900 -0.282 0.000 1.166 24 Y CA -2.185 55.759 58.100 -0.260 0.000 1.182 24 Y CB 0.477 38.861 38.460 -0.127 0.000 1.216 24 Y HN 0.147 nan 8.280 nan 0.000 0.474 25 Y N 1.319 121.676 120.300 0.095 0.000 2.544 25 Y HA 0.275 4.824 4.550 -0.001 0.000 0.330 25 Y C 0.601 176.424 175.900 -0.129 0.000 1.136 25 Y CA 0.075 58.148 58.100 -0.045 0.000 1.417 25 Y CB 0.052 38.503 38.460 -0.015 0.000 1.229 25 Y HN 0.510 nan 8.280 nan 0.000 0.532 26 T N 4.467 118.932 114.554 -0.148 0.000 2.864 26 T HA 0.726 5.076 4.350 -0.001 0.000 0.299 26 T C -1.219 173.230 174.700 -0.417 0.000 1.166 26 T CA -0.725 61.168 62.100 -0.345 0.000 1.007 26 T CB 2.183 70.657 68.868 -0.657 0.000 1.219 26 T HN 0.498 nan 8.240 nan 0.000 0.506 27 I N -0.564 119.946 120.570 -0.099 0.000 3.093 27 I HA 0.580 4.749 4.170 -0.001 0.000 0.308 27 I C 0.685 176.986 176.117 0.307 0.000 1.303 27 I CA 0.361 61.759 61.300 0.163 0.000 0.975 27 I CB 1.599 39.684 38.000 0.141 0.000 1.286 27 I HN 0.906 nan 8.210 nan 0.000 0.459 28 G N 4.462 113.449 108.800 0.312 0.000 2.565 28 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.295 28 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.295 28 G C 0.044 175.050 174.900 0.176 0.000 1.165 28 G CA 0.485 45.704 45.100 0.198 0.000 0.977 28 G HN 0.743 nan 8.290 nan 0.000 0.546 29 I N 2.775 123.406 120.570 0.102 0.000 2.448 29 I HA 0.472 4.642 4.170 -0.001 0.000 0.284 29 I C 1.402 177.643 176.117 0.206 0.000 1.135 29 I CA 0.714 61.988 61.300 -0.044 0.000 1.207 29 I CB 0.171 37.805 38.000 -0.610 0.000 1.548 29 I HN 1.712 nan 8.210 nan 0.000 0.543 30 G N 2.601 111.592 108.800 0.317 0.000 2.198 30 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.260 30 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.260 30 G C 0.137 175.205 174.900 0.279 0.000 1.025 30 G CA 0.019 45.346 45.100 0.380 0.000 0.769 30 G HN 0.727 nan 8.290 nan 0.000 0.507 31 H N -0.354 118.806 119.070 0.151 0.000 2.846 31 H HA 0.527 5.083 4.556 -0.001 0.000 0.278 31 H C 0.675 175.998 175.328 -0.008 0.000 1.117 31 H CA -0.780 55.300 56.048 0.052 0.000 1.406 31 H CB 0.478 30.291 29.762 0.084 0.000 1.445 31 H HN 0.377 nan 8.280 nan 0.000 0.469 32 L N 5.535 126.522 121.223 -0.392 0.000 2.455 32 L HA 0.070 4.409 4.340 -0.001 0.000 0.272 32 L C -0.201 176.498 176.870 -0.286 0.000 1.174 32 L CA 0.496 55.177 54.840 -0.266 0.000 0.869 32 L CB 0.311 42.244 42.059 -0.209 0.000 1.130 32 L HN 0.868 nan 8.230 nan 0.000 0.474 33 L N 2.975 124.144 121.223 -0.089 0.000 2.269 33 L HA 0.292 4.631 4.340 -0.001 0.000 0.200 33 L C 0.773 177.621 176.870 -0.037 0.000 1.069 33 L CA 0.711 55.541 54.840 -0.016 0.000 0.804 33 L CB 0.016 42.110 42.059 0.058 0.000 0.987 33 L HN 0.811 nan 8.230 nan 0.000 0.468 34 T N -1.989 112.549 114.554 -0.027 0.000 2.827 34 T HA 0.179 4.529 4.350 -0.001 0.000 0.328 34 T C -0.439 174.183 174.700 -0.131 0.000 1.598 34 T CA -0.643 61.419 62.100 -0.063 0.000 1.043 34 T CB 1.436 70.310 68.868 0.010 0.000 1.447 34 T HN -0.022 nan 8.240 nan 0.000 0.491 35 K N 0.936 121.175 120.400 -0.270 0.000 2.400 35 K HA 0.193 4.512 4.320 -0.001 0.000 0.194 35 K C 0.935 177.445 176.600 -0.150 0.000 1.033 35 K CA -0.048 55.925 56.287 -0.523 0.000 1.021 35 K CB 0.208 32.294 32.500 -0.689 0.000 0.808 35 K HN 0.425 nan 8.250 nan 0.000 0.505 36 S N 1.926 117.611 115.700 -0.025 0.000 2.560 36 S HA 0.053 4.522 4.470 -0.001 0.000 0.284 36 S C -1.688 173.032 174.600 0.198 0.000 1.327 36 S CA -1.330 56.912 58.200 0.071 0.000 1.055 36 S CB 0.672 63.908 63.200 0.060 0.000 0.868 36 S HN 0.022 nan 8.310 nan 0.000 0.506 37 P HA 0.067 nan 4.420 nan 0.000 0.241 37 P C 0.053 177.552 177.300 0.333 0.000 1.191 37 P CA 0.176 63.405 63.100 0.215 0.000 0.771 37 P CB 0.013 31.787 31.700 0.122 0.000 0.929 38 S N 0.446 116.281 115.700 0.226 0.000 2.474 38 S HA 0.177 4.646 4.470 -0.001 0.000 0.276 38 S C 1.084 175.663 174.600 -0.035 0.000 1.227 38 S CA -0.676 57.593 58.200 0.115 0.000 1.050 38 S CB 0.062 63.288 63.200 0.043 0.000 0.939 38 S HN -0.129 nan 8.310 nan 0.000 0.490 39 L N 6.242 127.376 121.223 -0.149 0.000 2.141 39 L HA -0.006 4.333 4.340 -0.001 0.000 0.209 39 L C 1.824 178.524 176.870 -0.284 0.000 1.094 39 L CA 1.777 56.335 54.840 -0.469 0.000 0.763 39 L CB -0.573 41.302 42.059 -0.307 0.000 0.908 39 L HN 0.686 nan 8.230 nan 0.000 0.437 40 N N 0.221 118.838 118.700 -0.138 0.000 2.216 40 N HA -0.104 4.635 4.740 -0.001 0.000 0.183 40 N C 1.847 177.305 175.510 -0.086 0.000 1.017 40 N CA 1.378 54.373 53.050 -0.093 0.000 0.861 40 N CB -0.385 38.073 38.487 -0.048 0.000 0.986 40 N HN 0.492 nan 8.380 nan 0.000 0.428 41 A N 1.284 124.060 122.820 -0.073 0.000 1.972 41 A HA 0.055 4.375 4.320 -0.001 0.000 0.219 41 A C 2.397 179.941 177.584 -0.067 0.000 1.169 41 A CA 1.718 53.726 52.037 -0.048 0.000 0.635 41 A CB -0.582 18.410 19.000 -0.015 0.000 0.810 41 A HN 0.331 nan 8.150 nan 0.000 0.446 42 A N -0.381 122.356 122.820 -0.139 0.000 1.930 42 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 42 A C 2.090 179.605 177.584 -0.115 0.000 1.175 42 A CA 1.772 53.717 52.037 -0.153 0.000 0.627 42 A CB -0.355 18.386 19.000 -0.432 0.000 0.815 42 A HN 0.493 nan 8.150 nan 0.000 0.443 43 K N -0.441 119.878 120.400 -0.136 0.000 2.097 43 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 43 K C 2.430 179.002 176.600 -0.047 0.000 1.049 43 K CA 1.271 57.507 56.287 -0.085 0.000 0.933 43 K CB -0.150 32.300 32.500 -0.085 0.000 0.717 43 K HN 0.448 nan 8.250 nan 0.000 0.442 44 S N 0.659 116.332 115.700 -0.046 0.000 2.355 44 S HA -0.141 4.328 4.470 -0.001 0.000 0.222 44 S C 1.746 176.337 174.600 -0.014 0.000 1.031 44 S CA 1.156 59.340 58.200 -0.027 0.000 0.993 44 S CB -0.100 63.086 63.200 -0.025 0.000 0.859 44 S HN 0.208 nan 8.310 nan 0.000 0.453 45 E N 0.892 121.085 120.200 -0.012 0.000 2.077 45 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 45 E C 2.078 178.690 176.600 0.020 0.000 0.989 45 E CA 0.785 57.189 56.400 0.007 0.000 0.800 45 E CB -0.637 29.071 29.700 0.013 0.000 0.746 45 E HN 0.448 nan 8.360 nan 0.000 0.452 46 L N 2.003 123.233 121.223 0.011 0.000 2.012 46 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 46 L C 1.522 178.395 176.870 0.005 0.000 1.073 46 L CA 1.972 56.822 54.840 0.017 0.000 0.748 46 L CB -0.619 41.443 42.059 0.006 0.000 0.891 46 L HN -0.072 nan 8.230 nan 0.000 0.431 47 D N -0.418 119.980 120.400 -0.003 0.000 2.144 47 D HA -0.233 4.406 4.640 -0.001 0.000 0.199 47 D C 2.133 178.432 176.300 -0.002 0.000 0.984 47 D CA 1.465 55.463 54.000 -0.004 0.000 0.834 47 D CB -0.109 40.687 40.800 -0.007 0.000 0.955 47 D HN 0.451 nan 8.370 nan 0.000 0.465 48 K N 0.723 121.124 120.400 0.001 0.000 2.097 48 K HA -0.052 4.267 4.320 -0.001 0.000 0.205 48 K C 1.957 178.559 176.600 0.005 0.000 1.050 48 K CA 1.252 57.541 56.287 0.003 0.000 0.938 48 K CB -0.010 32.493 32.500 0.006 0.000 0.718 48 K HN 0.020 nan 8.250 nan 0.000 0.442 49 A N 1.006 123.831 122.820 0.008 0.000 1.930 49 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 49 A C 1.928 179.499 177.584 -0.022 0.000 1.175 49 A CA 1.069 53.105 52.037 -0.002 0.000 0.627 49 A CB -0.248 18.750 19.000 -0.004 0.000 0.815 49 A HN 0.319 nan 8.150 nan 0.000 0.443 50 I N -1.656 118.904 120.570 -0.017 0.000 3.228 50 I HA 0.126 4.296 4.170 -0.001 0.000 0.279 50 I C 1.796 177.908 176.117 -0.009 0.000 1.221 50 I CA 1.329 62.619 61.300 -0.017 0.000 1.458 50 I CB -1.172 36.820 38.000 -0.013 0.000 1.105 50 I HN 0.512 nan 8.210 nan 0.000 0.445 51 G N 2.685 111.481 108.800 -0.006 0.000 2.132 51 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.234 51 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.234 51 G C 0.409 175.307 174.900 -0.003 0.000 0.989 51 G CA 0.459 45.557 45.100 -0.003 0.000 0.676 51 G HN 0.571 nan 8.290 nan 0.000 0.522 52 R N -1.501 118.997 120.500 -0.003 0.000 2.747 52 R HA 0.480 4.820 4.340 -0.001 0.000 0.272 52 R C -1.293 175.005 176.300 -0.003 0.000 1.032 52 R CA -1.032 55.067 56.100 -0.002 0.000 0.896 52 R CB 0.238 30.537 30.300 -0.002 0.000 1.253 52 R HN -0.003 nan 8.270 nan 0.000 0.461 53 N N 1.029 119.727 118.700 -0.003 0.000 2.415 53 N HA 0.025 4.764 4.740 -0.001 0.000 0.250 53 N C 0.288 175.796 175.510 -0.003 0.000 1.127 53 N CA 0.390 53.438 53.050 -0.004 0.000 0.945 53 N CB 1.467 39.952 38.487 -0.004 0.000 1.196 53 N HN 0.666 nan 8.380 nan 0.000 0.499 54 T N -0.290 114.262 114.554 -0.003 0.000 3.031 54 T HA -0.032 4.318 4.350 -0.001 0.000 0.254 54 T C 0.960 175.659 174.700 -0.001 0.000 1.060 54 T CA 0.127 62.227 62.100 -0.000 0.000 1.135 54 T CB 0.082 68.951 68.868 0.002 0.000 0.896 54 T HN 0.532 nan 8.240 nan 0.000 0.472 55 N N 1.009 119.705 118.700 -0.006 0.000 2.747 55 N HA -0.151 4.589 4.740 -0.001 0.000 0.249 55 N C 0.904 176.410 175.510 -0.005 0.000 1.107 55 N CA 1.448 54.494 53.050 -0.008 0.000 0.707 55 N CB -1.620 36.864 38.487 -0.004 0.000 1.054 55 N HN 1.171 nan 8.380 nan 0.000 0.555 56 G N -2.744 106.052 108.800 -0.007 0.000 2.148 56 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.254 56 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.254 56 G C -0.117 174.797 174.900 0.023 0.000 0.981 56 G CA 0.472 45.572 45.100 0.000 0.000 0.670 56 G HN 0.925 nan 8.290 nan 0.000 0.528 57 V N 1.497 121.424 119.914 0.021 0.000 2.709 57 V HA 0.804 4.923 4.120 -0.001 0.000 0.308 57 V C 0.449 176.559 176.094 0.026 0.000 1.062 57 V CA -0.445 61.873 62.300 0.030 0.000 0.901 57 V CB 1.945 33.783 31.823 0.025 0.000 1.003 57 V HN 0.749 nan 8.190 nan 0.000 0.425 58 I N 0.785 121.376 120.570 0.034 0.000 3.239 58 I HA 0.908 5.078 4.170 -0.001 0.000 0.314 58 I C 0.166 176.299 176.117 0.026 0.000 1.126 58 I CA -0.635 60.681 61.300 0.027 0.000 0.973 58 I CB 2.587 40.605 38.000 0.029 0.000 1.252 58 I HN 0.660 nan 8.210 nan 0.000 0.463 59 T N -1.168 113.399 114.554 0.021 0.000 2.912 59 T HA 0.313 4.663 4.350 -0.001 0.000 0.280 59 T C 0.786 175.501 174.700 0.024 0.000 0.989 59 T CA -0.478 61.633 62.100 0.019 0.000 0.995 59 T CB 1.840 70.716 68.868 0.014 0.000 1.077 59 T HN 0.913 nan 8.240 nan 0.000 0.531 60 K N 0.184 120.596 120.400 0.021 0.000 2.074 60 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 60 K C 1.467 178.086 176.600 0.032 0.000 1.048 60 K CA 2.034 58.335 56.287 0.024 0.000 0.926 60 K CB -0.364 32.145 32.500 0.015 0.000 0.713 60 K HN 0.607 nan 8.250 nan 0.000 0.444 61 D N 0.584 120.999 120.400 0.024 0.000 2.117 61 D HA -0.136 4.504 4.640 -0.001 0.000 0.197 61 D C 1.733 178.053 176.300 0.033 0.000 0.987 61 D CA 1.183 55.199 54.000 0.026 0.000 0.829 61 D CB -0.055 40.754 40.800 0.015 0.000 0.961 61 D HN 0.373 nan 8.370 nan 0.000 0.460 62 E N 0.408 120.623 120.200 0.026 0.000 2.077 62 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 62 E C 2.087 178.708 176.600 0.034 0.000 0.989 62 E CA 1.003 57.416 56.400 0.022 0.000 0.800 62 E CB -0.050 29.658 29.700 0.013 0.000 0.746 62 E HN 0.194 nan 8.360 nan 0.000 0.452 63 A N 1.368 124.217 122.820 0.048 0.000 1.908 63 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 63 A C 1.887 179.553 177.584 0.137 0.000 1.181 63 A CA 1.599 53.680 52.037 0.073 0.000 0.627 63 A CB -0.426 18.613 19.000 0.065 0.000 0.818 63 A HN 0.177 nan 8.150 nan 0.000 0.445 64 E N -0.765 119.517 120.200 0.137 0.000 2.274 64 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 64 E C 1.989 178.710 176.600 0.202 0.000 0.996 64 E CA 1.100 57.633 56.400 0.221 0.000 0.840 64 E CB -0.049 29.738 29.700 0.145 0.000 0.772 64 E HN 0.683 nan 8.360 nan 0.000 0.491 65 K N 1.026 121.496 120.400 0.116 0.000 2.062 65 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 65 K C 2.018 178.678 176.600 0.100 0.000 1.051 65 K CA 0.702 57.038 56.287 0.082 0.000 0.941 65 K CB 0.046 32.569 32.500 0.038 0.000 0.719 65 K HN 0.052 nan 8.250 nan 0.000 0.440 66 L N 0.288 121.559 121.223 0.080 0.000 2.042 66 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 66 L C 2.413 179.432 176.870 0.249 0.000 1.076 66 L CA 0.980 55.839 54.840 0.032 0.000 0.749 66 L CB -0.526 41.436 42.059 -0.161 0.000 0.893 66 L HN 0.225 nan 8.230 nan 0.000 0.432 67 F N 1.505 121.551 119.950 0.160 0.000 2.102 67 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 67 F C 2.467 178.464 175.800 0.328 0.000 1.105 67 F CA 1.451 59.624 58.000 0.289 0.000 1.239 67 F CB -0.591 38.568 39.000 0.264 0.000 0.991 67 F HN 0.122 nan 8.300 nan 0.000 0.474 68 N N 0.536 119.382 118.700 0.243 0.000 2.104 68 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 68 N C 1.826 177.416 175.510 0.133 0.000 1.024 68 N CA 1.714 54.860 53.050 0.161 0.000 0.853 68 N CB -0.555 37.984 38.487 0.087 0.000 1.008 68 N HN 0.528 nan 8.380 nan 0.000 0.424 69 Q N 0.365 120.244 119.800 0.132 0.000 2.084 69 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 69 Q C 1.155 177.226 176.000 0.118 0.000 0.978 69 Q CA 1.078 56.943 55.803 0.104 0.000 0.844 69 Q CB -0.001 28.785 28.738 0.080 0.000 0.898 69 Q HN 0.314 nan 8.270 nan 0.000 0.426 70 D N -0.074 120.442 120.400 0.193 0.000 2.144 70 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 70 D C 1.955 178.373 176.300 0.197 0.000 0.978 70 D CA 0.830 54.947 54.000 0.195 0.000 0.833 70 D CB -0.062 40.916 40.800 0.297 0.000 0.961 70 D HN 0.038 nan 8.370 nan 0.000 0.470 71 V N 0.964 120.964 119.914 0.142 0.000 2.358 71 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 71 V C 2.112 178.198 176.094 -0.014 0.000 1.047 71 V CA 1.725 64.006 62.300 -0.031 0.000 1.035 71 V CB -0.407 31.102 31.823 -0.522 0.000 0.658 71 V HN 0.086 nan 8.190 nan 0.000 0.452 72 D N 0.435 120.848 120.400 0.022 0.000 2.104 72 D HA -0.174 4.465 4.640 -0.001 0.000 0.194 72 D C 2.136 178.442 176.300 0.009 0.000 0.994 72 D CA 1.708 55.722 54.000 0.023 0.000 0.830 72 D CB -0.186 40.641 40.800 0.045 0.000 0.959 72 D HN 0.358 nan 8.370 nan 0.000 0.452 73 A N 0.386 123.219 122.820 0.022 0.000 1.940 73 A HA -0.012 4.307 4.320 -0.001 0.000 0.219 73 A C 2.366 179.944 177.584 -0.010 0.000 1.176 73 A CA 2.391 54.431 52.037 0.005 0.000 0.631 73 A CB -1.047 17.959 19.000 0.009 0.000 0.814 73 A HN 0.333 nan 8.150 nan 0.000 0.446 74 A N -0.583 122.241 122.820 0.008 0.000 1.902 74 A HA 0.015 4.334 4.320 -0.001 0.000 0.217 74 A C 2.233 179.793 177.584 -0.040 0.000 1.181 74 A CA 1.751 53.793 52.037 0.007 0.000 0.623 74 A CB -0.957 18.095 19.000 0.087 0.000 0.818 74 A HN 0.397 nan 8.150 nan 0.000 0.443 75 V N -0.070 119.812 119.914 -0.053 0.000 2.287 75 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 75 V C 2.636 178.638 176.094 -0.154 0.000 1.053 75 V CA 2.367 64.590 62.300 -0.128 0.000 1.027 75 V CB -0.829 30.937 31.823 -0.096 0.000 0.646 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N 0.001 120.449 120.500 -0.088 0.000 2.096 76 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 76 R C 2.450 178.704 176.300 -0.077 0.000 1.127 76 R CA 1.354 57.409 56.100 -0.076 0.000 0.968 76 R CB -0.766 29.510 30.300 -0.041 0.000 0.861 76 R HN 0.613 nan 8.270 nan 0.000 0.440 77 G N 1.039 109.799 108.800 -0.066 0.000 2.421 77 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 77 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 77 G C 1.421 176.277 174.900 -0.072 0.000 1.171 77 G CA 0.602 45.669 45.100 -0.056 0.000 0.775 77 G HN 0.161 nan 8.290 nan 0.000 0.543 78 I N 0.613 121.119 120.570 -0.107 0.000 2.118 78 I HA -0.227 3.943 4.170 -0.001 0.000 0.241 78 I C 2.668 178.700 176.117 -0.141 0.000 1.070 78 I CA 1.062 62.281 61.300 -0.134 0.000 1.327 78 I CB -0.213 37.631 38.000 -0.261 0.000 1.034 78 I HN 0.136 nan 8.210 nan 0.000 0.405 79 L N -0.238 120.873 121.223 -0.187 0.000 2.265 79 L HA -0.152 4.188 4.340 -0.001 0.000 0.215 79 L C 2.445 179.272 176.870 -0.072 0.000 1.117 79 L CA 1.069 55.823 54.840 -0.143 0.000 0.782 79 L CB -0.535 41.434 42.059 -0.151 0.000 0.914 79 L HN 0.190 nan 8.230 nan 0.000 0.441 80 R N -0.716 119.747 120.500 -0.061 0.000 2.254 80 R HA 0.071 4.411 4.340 -0.001 0.000 0.195 80 R C 0.727 177.012 176.300 -0.025 0.000 0.957 80 R CA -0.123 55.955 56.100 -0.036 0.000 1.024 80 R CB 0.032 30.312 30.300 -0.033 0.000 0.952 80 R HN 0.242 nan 8.270 nan 0.000 0.484 81 N N 0.930 119.614 118.700 -0.027 0.000 2.444 81 N HA 0.065 4.804 4.740 -0.001 0.000 0.271 81 N C 0.545 176.054 175.510 -0.003 0.000 1.069 81 N CA 0.139 53.181 53.050 -0.013 0.000 0.965 81 N CB 1.714 40.194 38.487 -0.012 0.000 1.092 81 N HN 0.027 nan 8.380 nan 0.000 0.476 82 A N 4.665 127.486 122.820 0.001 0.000 1.940 82 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 82 A C 1.821 179.413 177.584 0.014 0.000 1.176 82 A CA 1.553 53.595 52.037 0.007 0.000 0.631 82 A CB -0.076 18.927 19.000 0.005 0.000 0.814 82 A HN 0.743 nan 8.150 nan 0.000 0.446 83 K N -0.265 120.144 120.400 0.015 0.000 2.137 83 K HA 0.204 4.523 4.320 -0.001 0.000 0.202 83 K C 1.630 178.248 176.600 0.030 0.000 1.052 83 K CA 0.855 57.155 56.287 0.021 0.000 0.961 83 K CB -0.281 32.232 32.500 0.022 0.000 0.741 83 K HN 0.476 nan 8.250 nan 0.000 0.452 84 L N 0.620 121.860 121.223 0.029 0.000 2.127 84 L HA 0.060 4.399 4.340 -0.001 0.000 0.203 84 L C 2.424 179.339 176.870 0.076 0.000 1.080 84 L CA 0.745 55.613 54.840 0.047 0.000 0.768 84 L CB -0.348 41.730 42.059 0.032 0.000 0.924 84 L HN 0.086 nan 8.230 nan 0.000 0.444 85 K N 0.794 121.222 120.400 0.047 0.000 2.044 85 K HA -0.189 4.130 4.320 -0.001 0.000 0.210 85 K C -0.580 176.087 176.600 0.113 0.000 1.049 85 K CA 1.855 58.180 56.287 0.063 0.000 0.927 85 K CB -0.801 31.712 32.500 0.022 0.000 0.713 85 K HN 0.184 nan 8.250 nan 0.000 0.443 86 P HA -0.097 nan 4.420 nan 0.000 0.219 86 P C 1.435 178.789 177.300 0.090 0.000 1.150 86 P CA 0.898 64.042 63.100 0.073 0.000 0.814 86 P CB 0.025 31.752 31.700 0.044 0.000 0.787 87 V N -0.997 118.976 119.914 0.099 0.000 2.270 87 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 87 V C 2.457 178.636 176.094 0.142 0.000 1.043 87 V CA 1.662 64.022 62.300 0.100 0.000 1.014 87 V CB -1.578 30.297 31.823 0.087 0.000 0.645 87 V HN -0.019 nan 8.190 nan 0.000 0.447 88 Y N 1.509 121.840 120.300 0.052 0.000 2.151 88 Y HA -0.295 4.254 4.550 -0.002 0.000 0.284 88 Y C 2.384 178.316 175.900 0.054 0.000 1.166 88 Y CA 2.168 60.303 58.100 0.058 0.000 1.163 88 Y CB -0.310 38.175 38.460 0.042 0.000 0.974 88 Y HN 0.310 nan 8.280 nan 0.000 0.511 89 D N -0.889 119.653 120.400 0.236 0.000 2.178 89 D HA -0.160 4.480 4.640 -0.001 0.000 0.201 89 D C 2.367 178.701 176.300 0.057 0.000 0.980 89 D CA 1.582 55.669 54.000 0.145 0.000 0.842 89 D CB -0.419 40.456 40.800 0.126 0.000 0.948 89 D HN 0.499 nan 8.370 nan 0.000 0.472 90 S N -0.676 115.059 115.700 0.058 0.000 2.489 90 S HA 0.015 4.485 4.470 -0.001 0.000 0.228 90 S C 1.034 175.666 174.600 0.054 0.000 0.995 90 S CA -0.048 58.183 58.200 0.051 0.000 0.934 90 S CB -0.101 63.133 63.200 0.057 0.000 0.771 90 S HN 0.079 nan 8.310 nan 0.000 0.522 91 L N 2.606 123.833 121.223 0.007 0.000 2.416 91 L HA 0.401 4.741 4.340 -0.001 0.000 0.262 91 L C 0.582 177.408 176.870 -0.075 0.000 1.093 91 L CA -0.995 53.848 54.840 0.006 0.000 0.801 91 L CB 0.505 42.541 42.059 -0.038 0.000 1.191 91 L HN 0.343 nan 8.230 nan 0.000 0.459 92 D N 0.598 120.953 120.400 -0.075 0.000 2.377 92 D HA 0.099 4.738 4.640 -0.001 0.000 0.245 92 D C 0.768 176.964 176.300 -0.174 0.000 1.196 92 D CA -0.071 53.862 54.000 -0.111 0.000 0.962 92 D CB 1.400 42.128 40.800 -0.121 0.000 1.127 92 D HN 0.571 nan 8.370 nan 0.000 0.471 93 A N 0.846 123.583 122.820 -0.139 0.000 1.917 93 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 93 A C 2.380 179.858 177.584 -0.176 0.000 1.182 93 A CA 1.865 53.830 52.037 -0.120 0.000 0.633 93 A CB -0.974 18.009 19.000 -0.028 0.000 0.819 93 A HN 0.452 nan 8.150 nan 0.000 0.448 94 V N -0.177 119.563 119.914 -0.289 0.000 2.307 94 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 94 V C 2.617 178.375 176.094 -0.560 0.000 1.045 94 V CA 2.208 64.160 62.300 -0.580 0.000 1.024 94 V CB -0.813 30.538 31.823 -0.787 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.278 119.963 120.500 -0.431 0.000 2.120 95 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 95 R C 2.512 178.660 176.300 -0.254 0.000 1.123 95 R CA 1.228 57.117 56.100 -0.352 0.000 0.975 95 R CB -0.341 29.843 30.300 -0.194 0.000 0.866 95 R HN 0.500 nan 8.270 nan 0.000 0.446 96 R N 0.352 120.695 120.500 -0.261 0.000 2.091 96 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 96 R C 2.339 178.585 176.300 -0.090 0.000 1.136 96 R CA 1.507 57.435 56.100 -0.287 0.000 0.959 96 R CB -0.426 29.539 30.300 -0.558 0.000 0.856 96 R HN 0.208 nan 8.270 nan 0.000 0.437 97 A N 1.325 124.067 122.820 -0.131 0.000 1.908 97 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 97 A C 2.407 179.903 177.584 -0.147 0.000 1.181 97 A CA 1.733 53.734 52.037 -0.060 0.000 0.627 97 A CB -0.697 18.370 19.000 0.111 0.000 0.818 97 A HN 0.411 nan 8.150 nan 0.000 0.445 98 A N -0.592 122.008 122.820 -0.367 0.000 1.908 98 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 98 A C 2.144 179.545 177.584 -0.303 0.000 1.181 98 A CA 1.815 53.497 52.037 -0.592 0.000 0.627 98 A CB -0.618 17.446 19.000 -1.562 0.000 0.818 98 A HN 0.693 nan 8.150 nan 0.000 0.445 99 L N -0.166 121.028 121.223 -0.049 0.000 2.093 99 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 99 L C 2.201 179.152 176.870 0.135 0.000 1.085 99 L CA 1.544 56.526 54.840 0.237 0.000 0.755 99 L CB -0.369 41.893 42.059 0.339 0.000 0.904 99 L HN 0.442 nan 8.230 nan 0.000 0.435 100 I N -0.421 120.217 120.570 0.114 0.000 2.179 100 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 100 I C 2.394 178.556 176.117 0.075 0.000 1.088 100 I CA 1.356 62.712 61.300 0.094 0.000 1.357 100 I CB -0.616 37.426 38.000 0.069 0.000 1.051 100 I HN 0.435 nan 8.210 nan 0.000 0.409 101 N N 1.414 120.129 118.700 0.026 0.000 2.036 101 N HA -0.232 4.507 4.740 -0.001 0.000 0.195 101 N C 1.974 177.552 175.510 0.113 0.000 1.037 101 N CA 1.949 55.028 53.050 0.047 0.000 0.855 101 N CB -0.159 38.346 38.487 0.029 0.000 1.033 101 N HN 0.275 nan 8.380 nan 0.000 0.423 102 M N -0.005 119.622 119.600 0.044 0.000 2.108 102 M HA -0.142 4.338 4.480 -0.001 0.000 0.261 102 M C 2.201 178.476 176.300 -0.042 0.000 1.066 102 M CA 1.106 56.360 55.300 -0.076 0.000 1.107 102 M CB -0.118 32.319 32.600 -0.272 0.000 1.356 102 M HN -0.033 nan 8.290 nan 0.000 0.406 103 V N -0.298 119.626 119.914 0.017 0.000 2.515 103 V HA -0.256 3.864 4.120 -0.001 0.000 0.250 103 V C 2.047 178.195 176.094 0.090 0.000 1.058 103 V CA 1.639 63.955 62.300 0.025 0.000 1.064 103 V CB -0.769 31.071 31.823 0.028 0.000 0.675 103 V HN 0.407 nan 8.190 nan 0.000 0.461 104 F N 0.003 119.952 119.950 -0.002 0.000 2.171 104 F HA -0.190 4.336 4.527 -0.002 0.000 0.300 104 F C 2.236 178.064 175.800 0.045 0.000 1.090 104 F CA 2.154 60.172 58.000 0.029 0.000 1.293 104 F CB -0.068 38.967 39.000 0.058 0.000 1.013 104 F HN 0.103 nan 8.300 nan 0.000 0.486 105 M N 0.045 119.831 119.600 0.310 0.000 2.216 105 M HA -0.070 4.409 4.480 -0.001 0.000 0.264 105 M C 1.772 178.132 176.300 0.101 0.000 1.080 105 M CA 1.796 57.242 55.300 0.243 0.000 1.153 105 M CB 0.013 32.783 32.600 0.284 0.000 1.356 105 M HN 0.335 nan 8.290 nan 0.000 0.432 106 M N -1.443 118.180 119.600 0.038 0.000 2.313 106 M HA 0.428 4.908 4.480 -0.001 0.000 0.273 106 M C 0.446 176.744 176.300 -0.003 0.000 1.049 106 M CA 0.434 55.743 55.300 0.015 0.000 1.004 106 M CB 0.642 33.236 32.600 -0.011 0.000 1.461 106 M HN 0.239 nan 8.290 nan 0.000 0.514 107 G N 2.826 111.614 108.800 -0.021 0.000 2.692 107 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.686 107 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.686 107 G C 0.062 174.951 174.900 -0.018 0.000 1.243 107 G CA 0.014 45.097 45.100 -0.028 0.000 0.782 107 G HN 0.738 nan 8.290 nan 0.000 0.625 108 E N -0.370 119.819 120.200 -0.018 0.000 2.153 108 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 108 E C 2.070 178.672 176.600 0.004 0.000 0.988 108 E CA 1.960 58.353 56.400 -0.011 0.000 0.811 108 E CB -0.345 29.345 29.700 -0.017 0.000 0.746 108 E HN 0.550 nan 8.360 nan 0.000 0.466 109 T N 0.600 115.158 114.554 0.007 0.000 2.777 109 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 109 T C 1.976 176.704 174.700 0.046 0.000 1.040 109 T CA 1.164 63.276 62.100 0.020 0.000 1.141 109 T CB -0.663 68.212 68.868 0.012 0.000 0.868 109 T HN 0.458 nan 8.240 nan 0.000 0.444 110 G N 1.354 110.183 108.800 0.049 0.000 2.446 110 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 110 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 110 G C 1.688 176.692 174.900 0.172 0.000 1.168 110 G CA 0.951 46.112 45.100 0.102 0.000 0.771 110 G HN 0.444 nan 8.290 nan 0.000 0.551 111 V N 1.520 121.466 119.914 0.054 0.000 2.427 111 V HA -0.058 4.061 4.120 -0.001 0.000 0.248 111 V C 3.255 179.417 176.094 0.113 0.000 1.051 111 V CA 1.716 64.010 62.300 -0.009 0.000 1.048 111 V CB -0.713 31.032 31.823 -0.130 0.000 0.666 111 V HN 0.464 nan 8.190 nan 0.000 0.456 112 A N 0.633 123.502 122.820 0.083 0.000 2.125 112 A HA -0.031 4.288 4.320 -0.001 0.000 0.219 112 A C 2.206 179.855 177.584 0.108 0.000 1.156 112 A CA 1.459 53.542 52.037 0.077 0.000 0.671 112 A CB -0.790 18.234 19.000 0.041 0.000 0.794 112 A HN 0.555 nan 8.150 nan 0.000 0.459 113 G N -2.036 106.857 108.800 0.155 0.000 2.848 113 G HA2 0.163 4.122 3.960 -0.001 0.000 0.208 113 G HA3 0.163 4.122 3.960 -0.001 0.000 0.208 113 G C 0.255 175.185 174.900 0.049 0.000 1.152 113 G CA -0.011 45.139 45.100 0.083 0.000 0.789 113 G HN 0.370 nan 8.290 nan 0.000 0.531 114 F N 1.706 121.636 119.950 -0.033 0.000 2.894 114 F HA 0.272 4.797 4.527 -0.002 0.000 0.310 114 F C 1.906 177.684 175.800 -0.037 0.000 1.204 114 F CA -0.596 57.384 58.000 -0.034 0.000 1.290 114 F CB -0.146 38.819 39.000 -0.059 0.000 1.317 114 F HN -0.089 nan 8.300 nan 0.000 0.545 115 T N -0.322 114.285 114.554 0.088 0.000 2.624 115 T HA -0.263 4.087 4.350 -0.001 0.000 0.268 115 T C 2.062 176.781 174.700 0.032 0.000 1.041 115 T CA 1.933 64.060 62.100 0.046 0.000 1.159 115 T CB -0.088 68.787 68.868 0.010 0.000 0.863 115 T HN 0.358 nan 8.240 nan 0.000 0.434 116 N N 0.957 119.669 118.700 0.020 0.000 2.104 116 N HA -0.051 4.688 4.740 -0.001 0.000 0.190 116 N C 2.226 177.745 175.510 0.014 0.000 1.024 116 N CA 1.170 54.225 53.050 0.008 0.000 0.853 116 N CB -0.598 37.886 38.487 -0.005 0.000 1.008 116 N HN 0.282 nan 8.380 nan 0.000 0.424 117 S N 1.377 117.110 115.700 0.055 0.000 2.356 117 S HA 0.023 4.492 4.470 -0.001 0.000 0.223 117 S C 2.205 176.786 174.600 -0.030 0.000 1.032 117 S CA 0.633 58.855 58.200 0.037 0.000 1.005 117 S CB -0.280 62.995 63.200 0.124 0.000 0.867 117 S HN 0.228 nan 8.310 nan 0.000 0.449 118 L N 1.021 122.243 121.223 -0.002 0.000 2.042 118 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 118 L C 2.720 179.570 176.870 -0.034 0.000 1.076 118 L CA 1.417 56.240 54.840 -0.029 0.000 0.749 118 L CB -0.482 41.583 42.059 0.009 0.000 0.893 118 L HN 0.248 nan 8.230 nan 0.000 0.432 119 R N 0.138 120.623 120.500 -0.025 0.000 2.096 119 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 119 R C 2.321 178.580 176.300 -0.070 0.000 1.127 119 R CA 1.504 57.581 56.100 -0.038 0.000 0.968 119 R CB -0.124 30.158 30.300 -0.029 0.000 0.861 119 R HN 0.294 nan 8.270 nan 0.000 0.440 120 M N 0.234 119.789 119.600 -0.075 0.000 2.132 120 M HA -0.140 4.339 4.480 -0.001 0.000 0.263 120 M C 2.165 178.366 176.300 -0.166 0.000 1.065 120 M CA 1.430 56.662 55.300 -0.112 0.000 1.122 120 M CB -0.086 32.465 32.600 -0.082 0.000 1.365 120 M HN 0.177 nan 8.290 nan 0.000 0.411 121 L N -0.418 120.736 121.223 -0.114 0.000 2.046 121 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 121 L C 2.583 179.398 176.870 -0.093 0.000 1.077 121 L CA 1.428 56.231 54.840 -0.062 0.000 0.747 121 L CB -0.648 41.378 42.059 -0.055 0.000 0.896 121 L HN 0.387 nan 8.230 nan 0.000 0.432 122 Q N -0.097 119.660 119.800 -0.072 0.000 2.135 122 Q HA -0.246 4.093 4.340 -0.001 0.000 0.204 122 Q C 1.977 177.900 176.000 -0.129 0.000 0.981 122 Q CA 1.481 57.251 55.803 -0.055 0.000 0.856 122 Q CB 0.103 28.820 28.738 -0.035 0.000 0.902 122 Q HN 0.534 nan 8.270 nan 0.000 0.425 123 Q N -0.332 119.351 119.800 -0.195 0.000 2.444 123 Q HA 0.018 4.358 4.340 -0.001 0.000 0.206 123 Q C -0.389 175.368 176.000 -0.405 0.000 0.948 123 Q CA 0.210 55.874 55.803 -0.231 0.000 0.946 123 Q CB 0.473 29.099 28.738 -0.186 0.000 1.027 123 Q HN 0.202 nan 8.270 nan 0.000 0.513 124 K N 0.130 120.096 120.400 -0.724 0.000 3.230 124 K HA -0.191 4.129 4.320 -0.001 0.000 0.285 124 K C -0.560 175.160 176.600 -1.467 0.000 1.196 124 K CA 0.518 55.874 56.287 -1.551 0.000 0.838 124 K CB -1.278 30.733 32.500 -0.814 0.000 1.262 124 K HN 0.246 nan 8.250 nan 0.000 0.492 125 R N 0.473 120.461 120.500 -0.853 0.000 3.657 125 R HA 0.087 4.426 4.340 -0.001 0.000 0.220 125 R C 0.797 176.921 176.300 -0.294 0.000 1.548 125 R CA -0.300 55.520 56.100 -0.466 0.000 1.465 125 R CB -0.253 29.892 30.300 -0.258 0.000 1.330 125 R HN 0.263 nan 8.270 nan 0.000 0.707 126 W N 0.727 122.025 121.300 -0.003 0.000 2.302 126 W HA -0.245 4.415 4.660 0.000 0.000 0.320 126 W C 1.306 177.835 176.519 0.015 0.000 1.241 126 W CA 0.641 57.992 57.345 0.011 0.000 1.264 126 W CB -0.160 29.316 29.460 0.026 0.000 1.154 126 W HN 0.351 nan 8.180 nan 0.000 0.483 127 D N 0.093 120.615 120.400 0.202 0.000 2.144 127 D HA -0.136 4.503 4.640 -0.001 0.000 0.200 127 D C 1.804 178.148 176.300 0.074 0.000 0.978 127 D CA 1.525 55.601 54.000 0.125 0.000 0.833 127 D CB -0.582 40.271 40.800 0.089 0.000 0.961 127 D HN 0.361 nan 8.370 nan 0.000 0.470 128 E N 0.814 121.035 120.200 0.034 0.000 2.106 128 E HA -0.064 4.285 4.350 -0.001 0.000 0.192 128 E C 2.126 178.739 176.600 0.021 0.000 0.984 128 E CA 0.939 57.345 56.400 0.009 0.000 0.806 128 E CB -0.069 29.616 29.700 -0.026 0.000 0.750 128 E HN 0.191 nan 8.360 nan 0.000 0.458 129 A N 1.777 124.617 122.820 0.033 0.000 1.883 129 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 129 A C 2.450 180.078 177.584 0.074 0.000 1.186 129 A CA 1.815 53.873 52.037 0.035 0.000 0.624 129 A CB -0.798 18.217 19.000 0.025 0.000 0.822 129 A HN 0.297 nan 8.150 nan 0.000 0.444 130 A N -0.784 122.104 122.820 0.114 0.000 1.908 130 A HA -0.022 4.298 4.320 -0.001 0.000 0.218 130 A C 2.256 179.882 177.584 0.069 0.000 1.181 130 A CA 1.861 53.977 52.037 0.132 0.000 0.627 130 A CB -0.905 18.181 19.000 0.144 0.000 0.818 130 A HN 0.398 nan 8.150 nan 0.000 0.445 131 V N 0.872 120.809 119.914 0.038 0.000 2.358 131 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 131 V C 2.477 178.567 176.094 -0.008 0.000 1.047 131 V CA 2.061 64.356 62.300 -0.007 0.000 1.035 131 V CB -0.830 30.990 31.823 -0.005 0.000 0.658 131 V HN 0.734 nan 8.190 nan 0.000 0.452 132 N N 0.166 118.883 118.700 0.028 0.000 2.120 132 N HA -0.130 4.609 4.740 -0.001 0.000 0.188 132 N C 1.914 177.494 175.510 0.117 0.000 1.024 132 N CA 1.360 54.438 53.050 0.046 0.000 0.852 132 N CB -0.073 38.442 38.487 0.047 0.000 1.003 132 N HN 0.408 nan 8.380 nan 0.000 0.424 133 L N 0.867 122.198 121.223 0.180 0.000 2.127 133 L HA -0.141 4.198 4.340 -0.001 0.000 0.211 133 L C 2.473 179.554 176.870 0.351 0.000 1.089 133 L CA 1.136 56.202 54.840 0.376 0.000 0.757 133 L CB -0.358 41.942 42.059 0.402 0.000 0.899 133 L HN 0.193 nan 8.230 nan 0.000 0.434 134 A N -0.556 122.288 122.820 0.041 0.000 2.066 134 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 134 A C 1.292 178.723 177.584 -0.255 0.000 1.157 134 A CA 0.770 52.572 52.037 -0.391 0.000 0.670 134 A CB -0.208 18.331 19.000 -0.769 0.000 0.804 134 A HN 0.268 nan 8.150 nan 0.000 0.453 135 K N 1.871 122.243 120.400 -0.046 0.000 2.502 135 K HA 0.229 4.548 4.320 -0.001 0.000 0.244 135 K C -0.624 176.019 176.600 0.072 0.000 1.249 135 K CA 0.278 56.563 56.287 -0.003 0.000 1.193 135 K CB -0.287 32.203 32.500 -0.016 0.000 1.674 135 K HN 0.495 nan 8.250 nan 0.000 0.302 136 S N -1.009 114.792 115.700 0.168 0.000 2.550 136 S HA 0.279 4.749 4.470 -0.001 0.000 0.270 136 S C 0.576 175.342 174.600 0.276 0.000 1.145 136 S CA -1.137 57.200 58.200 0.227 0.000 0.852 136 S CB 2.237 65.723 63.200 0.476 0.000 1.119 136 S HN 0.483 nan 8.310 nan 0.000 0.465 137 R N -0.065 120.569 120.500 0.224 0.000 2.105 137 R HA -0.130 4.210 4.340 -0.001 0.000 0.239 137 R C 1.847 178.325 176.300 0.297 0.000 1.135 137 R CA 2.080 58.306 56.100 0.211 0.000 0.967 137 R CB -0.479 29.922 30.300 0.169 0.000 0.861 137 R HN 0.802 nan 8.270 nan 0.000 0.442 138 W N 0.681 122.113 121.300 0.220 0.000 2.302 138 W HA -0.328 4.333 4.660 0.000 0.000 0.320 138 W C 1.882 178.530 176.519 0.216 0.000 1.241 138 W CA 2.058 59.547 57.345 0.240 0.000 1.264 138 W CB -0.974 28.707 29.460 0.368 0.000 1.154 138 W HN 0.223 nan 8.180 nan 0.000 0.483 139 Y N 1.445 121.722 120.300 -0.038 0.000 2.200 139 Y HA -0.204 4.345 4.550 -0.001 0.000 0.290 139 Y C 2.203 178.010 175.900 -0.155 0.000 1.137 139 Y CA 2.699 60.620 58.100 -0.298 0.000 1.163 139 Y CB -0.951 37.442 38.460 -0.112 0.000 0.988 139 Y HN 0.013 nan 8.280 nan 0.000 0.518 140 N N -0.473 118.302 118.700 0.126 0.000 2.166 140 N HA -0.183 4.556 4.740 -0.001 0.000 0.186 140 N C 1.653 177.128 175.510 -0.058 0.000 1.019 140 N CA 1.432 54.505 53.050 0.038 0.000 0.856 140 N CB -0.084 38.472 38.487 0.114 0.000 0.993 140 N HN 0.372 nan 8.380 nan 0.000 0.426 141 Q N -0.504 119.278 119.800 -0.030 0.000 2.163 141 Q HA 0.056 4.396 4.340 -0.001 0.000 0.198 141 Q C 0.417 176.359 176.000 -0.097 0.000 0.954 141 Q CA 1.065 56.846 55.803 -0.036 0.000 0.851 141 Q CB 0.141 28.896 28.738 0.029 0.000 0.928 141 Q HN 0.442 nan 8.270 nan 0.000 0.459 142 T N -1.873 112.573 114.554 -0.181 0.000 3.504 142 T HA 0.280 4.630 4.350 -0.001 0.000 0.286 142 T C -2.344 172.114 174.700 -0.402 0.000 1.530 142 T CA -1.524 60.446 62.100 -0.216 0.000 1.652 142 T CB 1.286 70.084 68.868 -0.116 0.000 0.895 142 T HN -0.118 nan 8.240 nan 0.000 0.674 143 P HA -0.134 nan 4.420 nan 0.000 0.215 143 P C 1.357 178.365 177.300 -0.487 0.000 1.157 143 P CA 1.220 63.892 63.100 -0.714 0.000 0.874 143 P CB 0.181 31.528 31.700 -0.588 0.000 0.790 144 N N -0.155 118.364 118.700 -0.302 0.000 2.084 144 N HA -0.165 4.575 4.740 -0.001 0.000 0.190 144 N C 1.967 177.364 175.510 -0.189 0.000 1.030 144 N CA 1.287 54.211 53.050 -0.211 0.000 0.849 144 N CB -0.774 37.625 38.487 -0.146 0.000 1.012 144 N HN 0.149 nan 8.380 nan 0.000 0.423 145 R N 1.240 121.641 120.500 -0.166 0.000 2.066 145 R HA 0.069 4.409 4.340 -0.001 0.000 0.232 145 R C 2.034 178.260 176.300 -0.124 0.000 1.131 145 R CA 1.717 57.767 56.100 -0.083 0.000 0.955 145 R CB -0.802 29.505 30.300 0.011 0.000 0.851 145 R HN 0.120 nan 8.270 nan 0.000 0.432 146 A N 1.223 123.807 122.820 -0.392 0.000 1.917 146 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 146 A C 2.038 179.473 177.584 -0.248 0.000 1.182 146 A CA 1.962 53.567 52.037 -0.720 0.000 0.633 146 A CB -0.556 17.571 19.000 -1.455 0.000 0.819 146 A HN 0.466 nan 8.150 nan 0.000 0.448 147 K N -0.739 119.554 120.400 -0.178 0.000 2.063 147 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 147 K C 2.306 178.898 176.600 -0.014 0.000 1.048 147 K CA 1.500 57.776 56.287 -0.018 0.000 0.928 147 K CB -0.224 32.245 32.500 -0.052 0.000 0.713 147 K HN 0.432 nan 8.250 nan 0.000 0.442 148 R N 0.522 120.974 120.500 -0.080 0.000 2.081 148 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 148 R C 2.371 178.710 176.300 0.066 0.000 1.131 148 R CA 1.156 57.179 56.100 -0.130 0.000 0.960 148 R CB -0.409 29.646 30.300 -0.409 0.000 0.856 148 R HN 0.007 nan 8.270 nan 0.000 0.436 149 V N 1.408 121.426 119.914 0.174 0.000 2.343 149 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 149 V C 2.258 178.475 176.094 0.204 0.000 1.051 149 V CA 1.672 64.110 62.300 0.229 0.000 1.036 149 V CB -0.382 31.692 31.823 0.417 0.000 0.654 149 V HN 0.261 nan 8.190 nan 0.000 0.451 150 I N 0.005 120.768 120.570 0.320 0.000 2.226 150 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 150 I C 2.543 178.797 176.117 0.229 0.000 1.100 150 I CA 1.859 63.381 61.300 0.369 0.000 1.374 150 I CB -0.620 37.569 38.000 0.316 0.000 1.057 150 I HN 0.294 nan 8.210 nan 0.000 0.413 151 T N -0.077 114.552 114.554 0.125 0.000 2.788 151 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 151 T C 1.889 176.597 174.700 0.013 0.000 1.044 151 T CA 1.955 64.093 62.100 0.063 0.000 1.139 151 T CB -0.297 68.584 68.868 0.022 0.000 0.867 151 T HN 0.391 nan 8.240 nan 0.000 0.454 152 T N 1.567 116.112 114.554 -0.014 0.000 2.746 152 T HA -0.027 4.322 4.350 -0.001 0.000 0.267 152 T C 1.535 176.090 174.700 -0.242 0.000 1.039 152 T CA 0.926 62.923 62.100 -0.171 0.000 1.142 152 T CB -0.424 68.316 68.868 -0.213 0.000 0.866 152 T HN 0.252 nan 8.240 nan 0.000 0.444 153 F N 1.335 121.228 119.950 -0.095 0.000 2.186 153 F HA 0.097 4.624 4.527 -0.000 0.000 0.299 153 F C 2.559 178.244 175.800 -0.193 0.000 1.090 153 F CA 0.559 58.481 58.000 -0.129 0.000 1.307 153 F CB -0.404 38.621 39.000 0.041 0.000 1.019 153 F HN -0.019 nan 8.300 nan 0.000 0.489 154 R N -0.205 120.374 120.500 0.132 0.000 2.075 154 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 154 R C 2.086 178.327 176.300 -0.099 0.000 1.126 154 R CA 2.008 58.159 56.100 0.085 0.000 0.963 154 R CB -0.353 30.019 30.300 0.119 0.000 0.858 154 R HN 0.415 nan 8.270 nan 0.000 0.435 155 T N -4.635 109.828 114.554 -0.152 0.000 3.015 155 T HA 0.178 4.527 4.350 -0.001 0.000 0.250 155 T C 1.301 175.813 174.700 -0.313 0.000 1.057 155 T CA 0.580 62.566 62.100 -0.190 0.000 1.066 155 T CB 0.699 69.499 68.868 -0.113 0.000 0.959 155 T HN 0.363 nan 8.240 nan 0.000 0.488 156 G N 1.837 110.390 108.800 -0.412 0.000 2.153 156 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.252 156 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.252 156 G C 0.261 174.920 174.900 -0.403 0.000 0.994 156 G CA 0.846 45.670 45.100 -0.460 0.000 0.698 156 G HN 1.230 nan 8.290 nan 0.000 0.521 157 T N -4.679 109.668 114.554 -0.345 0.000 2.910 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.287 157 T C 0.482 174.987 174.700 -0.324 0.000 1.050 157 T CA -0.418 61.507 62.100 -0.292 0.000 1.011 157 T CB 1.365 70.172 68.868 -0.102 0.000 1.195 157 T HN 0.262 nan 8.240 nan 0.000 0.540 158 W N 0.209 121.509 121.300 -0.001 0.000 3.353 158 W HA 0.218 4.878 4.660 -0.000 0.000 0.304 158 W C 0.966 177.548 176.519 0.104 0.000 1.273 158 W CA -0.546 56.834 57.345 0.059 0.000 1.773 158 W CB 0.053 29.526 29.460 0.021 0.000 1.095 158 W HN 0.726 nan 8.180 nan 0.000 0.676 159 D N 0.929 121.452 120.400 0.205 0.000 2.172 159 D HA -0.260 4.379 4.640 -0.001 0.000 0.196 159 D C 2.192 178.556 176.300 0.106 0.000 0.999 159 D CA 1.876 55.956 54.000 0.132 0.000 0.856 159 D CB -0.763 40.073 40.800 0.060 0.000 0.934 159 D HN 0.217 nan 8.370 nan 0.000 0.453 160 A N -0.376 122.500 122.820 0.092 0.000 2.070 160 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 160 A C 1.486 178.947 177.584 -0.205 0.000 1.159 160 A CA 0.919 52.908 52.037 -0.080 0.000 0.656 160 A CB -0.617 18.288 19.000 -0.159 0.000 0.800 160 A HN 0.294 nan 8.150 nan 0.000 0.453 161 Y N -0.108 120.256 120.300 0.106 0.000 2.449 161 Y HA 0.194 4.744 4.550 -0.001 0.000 0.254 161 Y C 0.847 176.778 175.900 0.052 0.000 1.140 161 Y CA 0.034 58.188 58.100 0.090 0.000 1.272 161 Y CB 0.244 38.785 38.460 0.135 0.000 1.114 161 Y HN 0.221 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.497 120.400 0.161 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.344 56.287 0.095 0.000 0.838 162 K CB 0.000 32.552 32.500 0.086 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543