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 198l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM AQQKRWDELA 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 0.000 175.770 176.300 -0.883 0.000 1.140 1 M CA 0.000 54.786 55.300 -0.856 0.000 0.988 1 M CB 0.000 31.743 32.600 -1.429 0.000 1.302 2 N N 2.700 120.985 118.700 -0.691 0.000 2.853 2 N HA 0.533 5.273 4.740 0.001 0.000 0.258 2 N C -0.053 175.309 175.510 -0.247 0.000 1.444 2 N CA -0.872 51.986 53.050 -0.320 0.000 0.837 2 N CB 0.435 38.886 38.487 -0.060 0.000 1.489 2 N HN 0.553 nan 8.380 nan 0.000 0.529 3 I N -0.351 120.182 120.570 -0.062 0.000 2.264 3 I HA -0.006 4.164 4.170 0.001 0.000 0.248 3 I C 1.066 177.041 176.117 -0.236 0.000 1.111 3 I CA 1.340 62.553 61.300 -0.146 0.000 1.382 3 I CB -0.570 37.308 38.000 -0.202 0.000 1.060 3 I HN 0.611 nan 8.210 nan 0.000 0.418 4 F N 1.055 120.953 119.950 -0.088 0.000 2.075 4 F HA -0.170 4.358 4.527 0.001 0.000 0.297 4 F C 2.539 178.397 175.800 0.097 0.000 1.113 4 F CA 1.994 60.001 58.000 0.013 0.000 1.218 4 F CB -0.815 38.164 39.000 -0.036 0.000 0.984 4 F HN 0.094 nan 8.300 nan 0.000 0.472 5 E N -0.197 120.088 120.200 0.142 0.000 2.110 5 E HA -0.263 4.087 4.350 0.001 0.000 0.193 5 E C 2.212 178.767 176.600 -0.075 0.000 0.988 5 E CA 1.320 57.726 56.400 0.009 0.000 0.804 5 E CB -0.306 29.326 29.700 -0.112 0.000 0.745 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.720 120.199 119.600 -0.202 0.000 2.067 6 M HA -0.189 4.292 4.480 0.001 0.000 0.260 6 M C 2.136 178.369 176.300 -0.111 0.000 1.069 6 M CA 1.550 56.663 55.300 -0.312 0.000 1.117 6 M CB -0.021 32.345 32.600 -0.389 0.000 1.334 6 M HN 0.132 nan 8.290 nan 0.000 0.407 7 L N -0.246 120.930 121.223 -0.079 0.000 2.141 7 L HA -0.181 4.159 4.340 0.001 0.000 0.209 7 L C 2.589 179.401 176.870 -0.097 0.000 1.094 7 L CA 0.999 55.780 54.840 -0.098 0.000 0.763 7 L CB -0.559 41.364 42.059 -0.226 0.000 0.908 7 L HN 0.347 nan 8.230 nan 0.000 0.437 8 R N 0.770 121.237 120.500 -0.055 0.000 2.120 8 R HA -0.127 4.214 4.340 0.001 0.000 0.234 8 R C 1.969 178.236 176.300 -0.055 0.000 1.123 8 R CA 1.502 57.514 56.100 -0.146 0.000 0.975 8 R CB -0.399 29.853 30.300 -0.079 0.000 0.866 8 R HN 0.288 nan 8.270 nan 0.000 0.446 9 I N 0.296 120.878 120.570 0.021 0.000 2.286 9 I HA -0.193 3.977 4.170 0.001 0.000 0.245 9 I C 1.331 177.500 176.117 0.086 0.000 1.104 9 I CA 1.327 62.670 61.300 0.073 0.000 1.397 9 I CB -0.232 37.871 38.000 0.172 0.000 1.072 9 I HN 0.183 nan 8.210 nan 0.000 0.417 10 D N 0.450 120.925 120.400 0.125 0.000 2.178 10 D HA -0.131 4.509 4.640 0.001 0.000 0.202 10 D C 1.991 178.343 176.300 0.087 0.000 0.974 10 D CA 1.082 55.162 54.000 0.134 0.000 0.841 10 D CB 0.036 40.953 40.800 0.194 0.000 0.953 10 D HN 0.353 nan 8.370 nan 0.000 0.478 11 E N -0.290 119.935 120.200 0.042 0.000 2.372 11 E HA 0.243 4.593 4.350 0.001 0.000 0.201 11 E C 1.302 177.909 176.600 0.011 0.000 0.938 11 E CA 0.450 56.885 56.400 0.059 0.000 0.944 11 E CB 0.937 30.677 29.700 0.067 0.000 0.937 11 E HN 0.165 nan 8.360 nan 0.000 0.495 12 G N 1.736 110.513 108.800 -0.039 0.000 2.828 12 G HA2 -0.215 3.745 3.960 0.001 0.000 0.463 12 G HA3 -0.215 3.745 3.960 0.001 0.000 0.463 12 G C -0.952 173.906 174.900 -0.071 0.000 1.394 12 G CA -0.141 44.924 45.100 -0.058 0.000 0.862 12 G HN 0.165 nan 8.290 nan 0.000 0.540 13 L N -0.023 121.160 121.223 -0.066 0.000 2.406 13 L HA 0.885 5.226 4.340 0.001 0.000 0.272 13 L C -0.008 176.846 176.870 -0.028 0.000 0.980 13 L CA -0.698 54.117 54.840 -0.040 0.000 0.831 13 L CB 1.604 43.637 42.059 -0.045 0.000 1.253 13 L HN 0.761 nan 8.230 nan 0.000 0.406 14 R N 5.467 125.987 120.500 0.032 0.000 2.532 14 R HA 0.452 4.792 4.340 0.001 0.000 0.297 14 R C -0.009 176.372 176.300 0.134 0.000 0.984 14 R CA -0.660 55.468 56.100 0.047 0.000 0.884 14 R CB 1.881 32.140 30.300 -0.069 0.000 1.182 14 R HN 0.745 nan 8.270 nan 0.000 0.442 15 L N 1.397 122.675 121.223 0.093 0.000 2.592 15 L HA 0.143 4.483 4.340 0.001 0.000 0.227 15 L C 0.443 177.378 176.870 0.108 0.000 1.127 15 L CA 0.461 55.355 54.840 0.091 0.000 0.884 15 L CB -0.093 41.998 42.059 0.054 0.000 1.065 15 L HN 0.300 nan 8.230 nan 0.000 0.457 16 K N 0.778 121.266 120.400 0.146 0.000 2.318 16 K HA 0.430 4.750 4.320 0.001 0.000 0.249 16 K C -0.380 176.353 176.600 0.221 0.000 0.942 16 K CA -0.578 55.796 56.287 0.145 0.000 0.808 16 K CB 1.261 33.828 32.500 0.112 0.000 1.189 16 K HN -0.108 nan 8.250 nan 0.000 0.428 17 I N 5.093 125.758 120.570 0.158 0.000 2.845 17 I HA -0.000 4.170 4.170 0.001 0.000 0.296 17 I C -0.124 176.148 176.117 0.258 0.000 1.216 17 I CA 0.463 61.855 61.300 0.154 0.000 1.438 17 I CB -0.277 37.774 38.000 0.086 0.000 1.342 17 I HN 0.678 nan 8.210 nan 0.000 0.577 18 Y N 4.686 125.096 120.300 0.183 0.000 2.655 18 Y HA 0.600 5.151 4.550 0.001 0.000 0.336 18 Y C -1.249 174.712 175.900 0.101 0.000 1.154 18 Y CA -1.588 56.594 58.100 0.136 0.000 1.055 18 Y CB 0.999 39.505 38.460 0.077 0.000 1.295 18 Y HN 0.265 nan 8.280 nan 0.000 0.465 19 K N 2.461 122.961 120.400 0.166 0.000 2.156 19 K HA 0.190 4.511 4.320 0.001 0.000 0.271 19 K C -0.714 175.964 176.600 0.131 0.000 0.995 19 K CA -0.685 55.562 56.287 -0.066 0.000 0.890 19 K CB 1.298 33.698 32.500 -0.167 0.000 1.073 19 K HN 0.903 nan 8.250 nan 0.000 0.454 20 D N 0.565 120.957 120.400 -0.013 0.000 2.376 20 D HA -0.091 4.549 4.640 0.001 0.000 0.268 20 D C 1.023 177.340 176.300 0.027 0.000 1.252 20 D CA -0.043 54.027 54.000 0.115 0.000 1.041 20 D CB 0.048 40.900 40.800 0.087 0.000 1.109 20 D HN 0.468 nan 8.370 nan 0.000 0.552 21 T N -2.138 112.432 114.554 0.027 0.000 3.085 21 T HA -0.056 4.295 4.350 0.001 0.000 0.263 21 T C 1.019 175.653 174.700 -0.110 0.000 1.127 21 T CA 0.767 62.854 62.100 -0.022 0.000 1.103 21 T CB -0.211 68.663 68.868 0.010 0.000 0.921 21 T HN 0.333 nan 8.240 nan 0.000 0.510 22 E N 0.245 120.314 120.200 -0.219 0.000 2.447 22 E HA 0.219 4.570 4.350 0.001 0.000 0.195 22 E C 1.539 177.764 176.600 -0.626 0.000 1.028 22 E CA 0.649 56.795 56.400 -0.425 0.000 0.876 22 E CB 0.353 29.687 29.700 -0.610 0.000 0.885 22 E HN 0.647 nan 8.360 nan 0.000 0.500 23 G N 1.152 109.661 108.800 -0.484 0.000 2.134 23 G HA2 -0.226 3.735 3.960 0.001 0.000 0.209 23 G HA3 -0.226 3.735 3.960 0.001 0.000 0.209 23 G C -0.370 174.278 174.900 -0.421 0.000 0.993 23 G CA -0.240 44.621 45.100 -0.399 0.000 0.669 23 G HN 0.080 nan 8.290 nan 0.000 0.519 24 Y N -0.335 119.864 120.300 -0.169 0.000 2.320 24 Y HA 0.638 5.188 4.550 0.001 0.000 0.324 24 Y C 0.737 176.489 175.900 -0.246 0.000 1.190 24 Y CA -2.077 55.911 58.100 -0.187 0.000 1.215 24 Y CB 0.436 38.842 38.460 -0.090 0.000 1.221 24 Y HN 0.157 nan 8.280 nan 0.000 0.486 25 Y N 1.483 121.830 120.300 0.078 0.000 2.569 25 Y HA 0.239 4.789 4.550 0.000 0.000 0.332 25 Y C 0.654 176.458 175.900 -0.160 0.000 1.120 25 Y CA 0.345 58.408 58.100 -0.062 0.000 1.416 25 Y CB 0.119 38.562 38.460 -0.027 0.000 1.210 25 Y HN 0.546 nan 8.280 nan 0.000 0.528 26 T N 4.438 118.854 114.554 -0.230 0.000 2.838 26 T HA 0.747 5.098 4.350 0.001 0.000 0.292 26 T C -1.161 173.292 174.700 -0.411 0.000 1.113 26 T CA -0.738 61.135 62.100 -0.377 0.000 1.008 26 T CB 2.093 70.583 68.868 -0.631 0.000 1.259 26 T HN 0.514 nan 8.240 nan 0.000 0.520 27 I N -1.022 119.479 120.570 -0.115 0.000 3.099 27 I HA 0.515 4.685 4.170 0.001 0.000 0.308 27 I C 0.587 176.859 176.117 0.258 0.000 1.405 27 I CA 0.256 61.632 61.300 0.126 0.000 0.953 27 I CB 1.497 39.571 38.000 0.123 0.000 1.324 27 I HN 0.903 nan 8.210 nan 0.000 0.495 28 G N 3.758 112.707 108.800 0.248 0.000 2.591 28 G HA2 -0.295 3.665 3.960 0.001 0.000 0.298 28 G HA3 -0.295 3.665 3.960 0.001 0.000 0.298 28 G C -0.069 174.933 174.900 0.170 0.000 1.195 28 G CA 0.517 45.726 45.100 0.181 0.000 0.989 28 G HN 0.734 nan 8.290 nan 0.000 0.551 29 I N 2.556 123.194 120.570 0.114 0.000 2.448 29 I HA 0.479 4.650 4.170 0.001 0.000 0.284 29 I C 1.367 177.611 176.117 0.211 0.000 1.135 29 I CA 0.738 62.025 61.300 -0.020 0.000 1.207 29 I CB 0.240 37.922 38.000 -0.531 0.000 1.548 29 I HN 1.732 nan 8.210 nan 0.000 0.543 30 G N 2.656 111.635 108.800 0.298 0.000 2.160 30 G HA2 -0.344 3.616 3.960 0.001 0.000 0.251 30 G HA3 -0.344 3.616 3.960 0.001 0.000 0.251 30 G C 0.187 175.249 174.900 0.271 0.000 1.008 30 G CA -0.024 45.296 45.100 0.366 0.000 0.724 30 G HN 0.724 nan 8.290 nan 0.000 0.514 31 H N -0.153 119.010 119.070 0.155 0.000 3.004 31 H HA 0.505 5.061 4.556 0.001 0.000 0.267 31 H C 0.718 176.048 175.328 0.002 0.000 1.165 31 H CA -0.756 55.330 56.048 0.064 0.000 1.450 31 H CB 0.243 30.059 29.762 0.089 0.000 1.488 31 H HN 0.352 nan 8.280 nan 0.000 0.478 32 L N 5.628 126.589 121.223 -0.436 0.000 2.513 32 L HA 0.029 4.370 4.340 0.001 0.000 0.272 32 L C -0.028 176.612 176.870 -0.384 0.000 1.187 32 L CA 0.542 55.193 54.840 -0.316 0.000 0.895 32 L CB 0.219 42.133 42.059 -0.242 0.000 1.147 32 L HN 0.847 nan 8.230 nan 0.000 0.483 33 L N 3.135 124.262 121.223 -0.159 0.000 2.200 33 L HA 0.244 4.584 4.340 0.001 0.000 0.200 33 L C 0.855 177.681 176.870 -0.073 0.000 1.072 33 L CA 0.822 55.614 54.840 -0.080 0.000 0.787 33 L CB -0.089 41.981 42.059 0.019 0.000 0.957 33 L HN 0.810 nan 8.230 nan 0.000 0.459 34 T N -1.888 112.637 114.554 -0.048 0.000 2.827 34 T HA 0.193 4.543 4.350 0.001 0.000 0.328 34 T C -0.650 173.988 174.700 -0.104 0.000 1.598 34 T CA -0.687 61.371 62.100 -0.069 0.000 1.043 34 T CB 1.338 70.198 68.868 -0.015 0.000 1.447 34 T HN -0.015 nan 8.240 nan 0.000 0.491 35 K N 1.275 121.533 120.400 -0.237 0.000 2.374 35 K HA 0.197 4.517 4.320 0.001 0.000 0.196 35 K C 0.800 177.363 176.600 -0.062 0.000 1.023 35 K CA -0.126 55.899 56.287 -0.436 0.000 1.103 35 K CB 0.524 32.625 32.500 -0.666 0.000 0.848 35 K HN 0.500 nan 8.250 nan 0.000 0.528 36 S N 1.974 117.691 115.700 0.028 0.000 2.562 36 S HA 0.210 4.680 4.470 0.001 0.000 0.275 36 S C -1.896 172.823 174.600 0.199 0.000 1.281 36 S CA -1.318 56.934 58.200 0.087 0.000 1.045 36 S CB 1.103 64.331 63.200 0.047 0.000 0.962 36 S HN -0.120 nan 8.310 nan 0.000 0.503 37 P HA 0.060 nan 4.420 nan 0.000 0.239 37 P C 0.035 177.495 177.300 0.266 0.000 1.184 37 P CA 0.421 63.641 63.100 0.201 0.000 0.760 37 P CB -0.135 31.636 31.700 0.118 0.000 0.884 38 S N -0.026 115.794 115.700 0.199 0.000 2.437 38 S HA 0.254 4.724 4.470 0.001 0.000 0.305 38 S C 0.839 175.374 174.600 -0.109 0.000 1.109 38 S CA -0.747 57.503 58.200 0.084 0.000 1.099 38 S CB 0.583 63.798 63.200 0.025 0.000 1.004 38 S HN -0.130 nan 8.310 nan 0.000 0.475 39 L N 5.627 126.709 121.223 -0.235 0.000 2.201 39 L HA 0.045 4.385 4.340 0.001 0.000 0.212 39 L C 1.845 178.517 176.870 -0.329 0.000 1.105 39 L CA 1.713 56.214 54.840 -0.565 0.000 0.775 39 L CB -0.578 41.277 42.059 -0.340 0.000 0.913 39 L HN 0.723 nan 8.230 nan 0.000 0.440 40 N N -0.092 118.506 118.700 -0.170 0.000 2.171 40 N HA -0.086 4.654 4.740 0.001 0.000 0.184 40 N C 1.834 177.282 175.510 -0.103 0.000 1.021 40 N CA 1.324 54.308 53.050 -0.109 0.000 0.854 40 N CB -0.240 38.211 38.487 -0.060 0.000 0.994 40 N HN 0.471 nan 8.380 nan 0.000 0.426 41 A N 1.464 124.228 122.820 -0.094 0.000 1.933 41 A HA -0.002 4.319 4.320 0.001 0.000 0.218 41 A C 2.417 179.947 177.584 -0.091 0.000 1.175 41 A CA 1.837 53.833 52.037 -0.068 0.000 0.628 41 A CB -0.675 18.304 19.000 -0.036 0.000 0.814 41 A HN 0.327 nan 8.150 nan 0.000 0.444 42 A N -0.240 122.474 122.820 -0.177 0.000 1.877 42 A HA -0.155 4.166 4.320 0.001 0.000 0.216 42 A C 2.100 179.606 177.584 -0.130 0.000 1.186 42 A CA 1.907 53.831 52.037 -0.188 0.000 0.620 42 A CB -0.426 18.305 19.000 -0.449 0.000 0.822 42 A HN 0.514 nan 8.150 nan 0.000 0.443 43 K N -0.316 119.995 120.400 -0.148 0.000 2.147 43 K HA -0.099 4.222 4.320 0.001 0.000 0.205 43 K C 2.441 179.010 176.600 -0.051 0.000 1.049 43 K CA 1.272 57.506 56.287 -0.088 0.000 0.936 43 K CB -0.170 32.279 32.500 -0.084 0.000 0.722 43 K HN 0.473 nan 8.250 nan 0.000 0.446 44 S N 0.875 116.544 115.700 -0.051 0.000 2.348 44 S HA -0.169 4.301 4.470 0.001 0.000 0.221 44 S C 1.790 176.379 174.600 -0.018 0.000 1.033 44 S CA 1.213 59.395 58.200 -0.031 0.000 1.010 44 S CB -0.132 63.049 63.200 -0.031 0.000 0.891 44 S HN 0.188 nan 8.310 nan 0.000 0.442 45 E N 0.993 121.182 120.200 -0.018 0.000 2.085 45 E HA -0.147 4.204 4.350 0.001 0.000 0.194 45 E C 2.110 178.722 176.600 0.021 0.000 0.994 45 E CA 1.055 57.456 56.400 0.002 0.000 0.801 45 E CB -0.802 28.899 29.700 0.002 0.000 0.743 45 E HN 0.496 nan 8.360 nan 0.000 0.453 46 L N 1.952 123.183 121.223 0.013 0.000 2.012 46 L HA -0.190 4.150 4.340 0.001 0.000 0.210 46 L C 1.516 178.393 176.870 0.012 0.000 1.073 46 L CA 2.000 56.855 54.840 0.025 0.000 0.748 46 L CB -0.552 41.514 42.059 0.013 0.000 0.891 46 L HN -0.080 nan 8.230 nan 0.000 0.431 47 D N -0.475 119.926 120.400 0.000 0.000 2.144 47 D HA -0.214 4.427 4.640 0.001 0.000 0.200 47 D C 2.132 178.433 176.300 0.000 0.000 0.978 47 D CA 1.400 55.399 54.000 -0.002 0.000 0.833 47 D CB -0.108 40.688 40.800 -0.007 0.000 0.961 47 D HN 0.431 nan 8.370 nan 0.000 0.470 48 K N 0.633 121.034 120.400 0.002 0.000 2.148 48 K HA -0.027 4.293 4.320 0.001 0.000 0.204 48 K C 1.899 178.504 176.600 0.007 0.000 1.050 48 K CA 1.147 57.436 56.287 0.004 0.000 0.942 48 K CB 0.032 32.534 32.500 0.004 0.000 0.724 48 K HN 0.025 nan 8.250 nan 0.000 0.446 49 A N 0.827 123.655 122.820 0.014 0.000 1.968 49 A HA -0.028 4.292 4.320 0.001 0.000 0.217 49 A C 1.880 179.454 177.584 -0.017 0.000 1.169 49 A CA 0.903 52.944 52.037 0.007 0.000 0.638 49 A CB -0.177 18.840 19.000 0.027 0.000 0.812 49 A HN 0.288 nan 8.150 nan 0.000 0.446 50 I N -1.548 119.015 120.570 -0.012 0.000 3.035 50 I HA 0.130 4.300 4.170 0.001 0.000 0.271 50 I C 1.718 177.831 176.117 -0.007 0.000 1.190 50 I CA 1.348 62.640 61.300 -0.014 0.000 1.472 50 I CB -1.167 36.829 38.000 -0.008 0.000 1.116 50 I HN 0.499 nan 8.210 nan 0.000 0.443 51 G N 2.971 111.769 108.800 -0.004 0.000 2.149 51 G HA2 -0.253 3.708 3.960 0.001 0.000 0.235 51 G HA3 -0.253 3.708 3.960 0.001 0.000 0.235 51 G C 0.325 175.224 174.900 -0.002 0.000 1.018 51 G CA 0.455 45.553 45.100 -0.003 0.000 0.728 51 G HN 0.606 nan 8.290 nan 0.000 0.508 52 R N -2.120 118.379 120.500 -0.002 0.000 2.728 52 R HA 0.479 4.819 4.340 0.001 0.000 0.274 52 R C -1.051 175.248 176.300 -0.002 0.000 1.030 52 R CA -0.916 55.183 56.100 -0.001 0.000 0.876 52 R CB 0.199 30.499 30.300 -0.000 0.000 1.259 52 R HN 0.026 nan 8.270 nan 0.000 0.468 53 N N 0.557 119.256 118.700 -0.002 0.000 2.402 53 N HA 0.043 4.784 4.740 0.001 0.000 0.259 53 N C 0.645 176.155 175.510 -0.001 0.000 1.167 53 N CA 0.334 53.382 53.050 -0.003 0.000 0.949 53 N CB 1.269 39.754 38.487 -0.003 0.000 1.212 53 N HN 0.676 nan 8.380 nan 0.000 0.493 54 T N 0.178 114.732 114.554 -0.001 0.000 3.010 54 T HA 0.045 4.396 4.350 0.001 0.000 0.252 54 T C 0.892 175.594 174.700 0.004 0.000 1.047 54 T CA 0.216 62.318 62.100 0.004 0.000 1.140 54 T CB -0.078 68.794 68.868 0.007 0.000 0.885 54 T HN 0.546 nan 8.240 nan 0.000 0.464 55 N N 0.666 119.365 118.700 -0.002 0.000 2.815 55 N HA -0.118 4.623 4.740 0.001 0.000 0.249 55 N C 0.873 176.383 175.510 0.000 0.000 1.114 55 N CA 1.464 54.512 53.050 -0.003 0.000 0.717 55 N CB -1.580 36.907 38.487 0.000 0.000 1.074 55 N HN 1.231 nan 8.380 nan 0.000 0.555 56 G N -2.514 106.285 108.800 -0.001 0.000 2.162 56 G HA2 -0.214 3.746 3.960 0.001 0.000 0.260 56 G HA3 -0.214 3.746 3.960 0.001 0.000 0.260 56 G C -0.103 174.816 174.900 0.032 0.000 0.976 56 G CA 0.427 45.532 45.100 0.007 0.000 0.655 56 G HN 0.973 nan 8.290 nan 0.000 0.533 57 V N 1.814 121.745 119.914 0.029 0.000 2.638 57 V HA 0.774 4.894 4.120 0.001 0.000 0.306 57 V C 0.424 176.537 176.094 0.033 0.000 1.052 57 V CA -0.382 61.940 62.300 0.038 0.000 0.885 57 V CB 1.932 33.775 31.823 0.032 0.000 0.999 57 V HN 0.717 nan 8.190 nan 0.000 0.424 58 I N 1.223 121.818 120.570 0.041 0.000 3.206 58 I HA 0.880 5.050 4.170 0.001 0.000 0.313 58 I C 0.160 176.296 176.117 0.033 0.000 1.103 58 I CA -0.638 60.682 61.300 0.034 0.000 0.985 58 I CB 2.556 40.578 38.000 0.036 0.000 1.240 58 I HN 0.647 nan 8.210 nan 0.000 0.464 59 T N -0.859 113.711 114.554 0.027 0.000 2.881 59 T HA 0.323 4.673 4.350 0.001 0.000 0.278 59 T C 0.743 175.461 174.700 0.030 0.000 0.982 59 T CA -0.417 61.698 62.100 0.025 0.000 0.989 59 T CB 1.895 70.774 68.868 0.018 0.000 1.058 59 T HN 0.885 nan 8.240 nan 0.000 0.529 60 K N 0.384 120.800 120.400 0.027 0.000 2.032 60 K HA -0.162 4.159 4.320 0.001 0.000 0.209 60 K C 1.640 178.263 176.600 0.038 0.000 1.048 60 K CA 1.990 58.295 56.287 0.031 0.000 0.927 60 K CB -0.514 31.999 32.500 0.022 0.000 0.712 60 K HN 0.670 nan 8.250 nan 0.000 0.441 61 D N 0.362 120.779 120.400 0.029 0.000 2.104 61 D HA -0.149 4.491 4.640 0.001 0.000 0.194 61 D C 1.654 177.974 176.300 0.034 0.000 0.994 61 D CA 1.425 55.442 54.000 0.028 0.000 0.830 61 D CB 0.001 40.811 40.800 0.017 0.000 0.959 61 D HN 0.367 nan 8.370 nan 0.000 0.452 62 E N 0.126 120.343 120.200 0.029 0.000 2.110 62 E HA -0.113 4.237 4.350 0.001 0.000 0.193 62 E C 2.081 178.703 176.600 0.037 0.000 0.988 62 E CA 0.950 57.364 56.400 0.024 0.000 0.804 62 E CB -0.087 29.622 29.700 0.015 0.000 0.745 62 E HN 0.227 nan 8.360 nan 0.000 0.458 63 A N 1.363 124.215 122.820 0.053 0.000 1.933 63 A HA -0.253 4.067 4.320 0.001 0.000 0.218 63 A C 1.910 179.578 177.584 0.139 0.000 1.175 63 A CA 1.553 53.637 52.037 0.079 0.000 0.628 63 A CB -0.364 18.678 19.000 0.071 0.000 0.814 63 A HN 0.164 nan 8.150 nan 0.000 0.444 64 E N -0.748 119.534 120.200 0.137 0.000 2.152 64 E HA -0.151 4.199 4.350 0.001 0.000 0.192 64 E C 2.052 178.766 176.600 0.190 0.000 0.983 64 E CA 1.183 57.710 56.400 0.212 0.000 0.818 64 E CB -0.064 29.723 29.700 0.146 0.000 0.758 64 E HN 0.648 nan 8.360 nan 0.000 0.467 65 K N 0.963 121.425 120.400 0.104 0.000 2.026 65 K HA -0.125 4.195 4.320 0.001 0.000 0.208 65 K C 2.041 178.689 176.600 0.080 0.000 1.048 65 K CA 0.909 57.237 56.287 0.068 0.000 0.929 65 K CB -0.020 32.497 32.500 0.028 0.000 0.713 65 K HN 0.042 nan 8.250 nan 0.000 0.439 66 L N 0.059 121.315 121.223 0.056 0.000 2.042 66 L HA -0.194 4.146 4.340 0.001 0.000 0.210 66 L C 2.414 179.404 176.870 0.200 0.000 1.076 66 L CA 1.145 55.980 54.840 -0.009 0.000 0.749 66 L CB -0.585 41.345 42.059 -0.215 0.000 0.893 66 L HN 0.223 nan 8.230 nan 0.000 0.432 67 F N 1.583 121.610 119.950 0.129 0.000 2.102 67 F HA -0.214 4.313 4.527 0.001 0.000 0.298 67 F C 2.456 178.434 175.800 0.296 0.000 1.105 67 F CA 1.487 59.639 58.000 0.253 0.000 1.239 67 F CB -0.551 38.594 39.000 0.242 0.000 0.991 67 F HN 0.113 nan 8.300 nan 0.000 0.474 68 N N 0.585 119.387 118.700 0.171 0.000 2.069 68 N HA -0.217 4.523 4.740 0.001 0.000 0.191 68 N C 1.844 177.410 175.510 0.093 0.000 1.031 68 N CA 1.813 54.933 53.050 0.116 0.000 0.852 68 N CB -0.656 37.868 38.487 0.062 0.000 1.018 68 N HN 0.532 nan 8.380 nan 0.000 0.423 69 Q N 0.310 120.164 119.800 0.090 0.000 2.124 69 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 69 Q C 1.070 177.120 176.000 0.083 0.000 0.977 69 Q CA 1.084 56.928 55.803 0.069 0.000 0.850 69 Q CB -0.018 28.750 28.738 0.050 0.000 0.901 69 Q HN 0.367 nan 8.270 nan 0.000 0.429 70 D N -0.041 120.447 120.400 0.148 0.000 2.144 70 D HA -0.097 4.544 4.640 0.001 0.000 0.200 70 D C 1.983 178.389 176.300 0.176 0.000 0.978 70 D CA 0.791 54.889 54.000 0.164 0.000 0.833 70 D CB -0.049 40.895 40.800 0.239 0.000 0.961 70 D HN 0.047 nan 8.370 nan 0.000 0.470 71 V N 1.042 121.025 119.914 0.114 0.000 2.358 71 V HA -0.219 3.902 4.120 0.001 0.000 0.246 71 V C 2.109 178.183 176.094 -0.034 0.000 1.047 71 V CA 1.721 63.992 62.300 -0.049 0.000 1.035 71 V CB -0.417 31.059 31.823 -0.579 0.000 0.658 71 V HN 0.069 nan 8.190 nan 0.000 0.452 72 D N 0.309 120.708 120.400 -0.001 0.000 2.104 72 D HA -0.164 4.476 4.640 0.001 0.000 0.194 72 D C 2.125 178.419 176.300 -0.009 0.000 0.994 72 D CA 1.575 55.578 54.000 0.005 0.000 0.830 72 D CB -0.153 40.664 40.800 0.029 0.000 0.959 72 D HN 0.371 nan 8.370 nan 0.000 0.452 73 A N 0.286 123.107 122.820 0.001 0.000 1.933 73 A HA 0.034 4.355 4.320 0.001 0.000 0.218 73 A C 2.322 179.887 177.584 -0.033 0.000 1.175 73 A CA 2.054 54.081 52.037 -0.016 0.000 0.628 73 A CB -0.960 18.034 19.000 -0.011 0.000 0.814 73 A HN 0.321 nan 8.150 nan 0.000 0.444 74 A N -0.467 122.345 122.820 -0.012 0.000 1.877 74 A HA -0.008 4.313 4.320 0.001 0.000 0.216 74 A C 2.235 179.778 177.584 -0.068 0.000 1.186 74 A CA 1.811 53.839 52.037 -0.016 0.000 0.620 74 A CB -0.989 18.059 19.000 0.079 0.000 0.822 74 A HN 0.386 nan 8.150 nan 0.000 0.443 75 V N -0.170 119.695 119.914 -0.082 0.000 2.295 75 V HA -0.285 3.835 4.120 0.001 0.000 0.246 75 V C 2.647 178.634 176.094 -0.178 0.000 1.049 75 V CA 2.392 64.597 62.300 -0.158 0.000 1.024 75 V CB -0.823 30.931 31.823 -0.115 0.000 0.648 75 V HN 0.526 nan 8.190 nan 0.000 0.447 76 R N 0.034 120.469 120.500 -0.108 0.000 2.096 76 R HA -0.109 4.231 4.340 0.001 0.000 0.235 76 R C 2.451 178.692 176.300 -0.099 0.000 1.127 76 R CA 1.437 57.480 56.100 -0.095 0.000 0.968 76 R CB -0.840 29.426 30.300 -0.057 0.000 0.861 76 R HN 0.611 nan 8.270 nan 0.000 0.440 77 G N 0.752 109.498 108.800 -0.090 0.000 2.440 77 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 77 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 77 G C 1.403 176.241 174.900 -0.104 0.000 1.154 77 G CA 0.669 45.719 45.100 -0.083 0.000 0.767 77 G HN 0.193 nan 8.290 nan 0.000 0.552 78 I N 0.340 120.820 120.570 -0.149 0.000 2.179 78 I HA -0.127 4.043 4.170 0.001 0.000 0.242 78 I C 2.623 178.630 176.117 -0.183 0.000 1.088 78 I CA 0.817 62.006 61.300 -0.185 0.000 1.357 78 I CB -0.133 37.672 38.000 -0.325 0.000 1.051 78 I HN 0.117 nan 8.210 nan 0.000 0.409 79 L N -0.103 120.988 121.223 -0.221 0.000 2.275 79 L HA -0.146 4.194 4.340 0.001 0.000 0.215 79 L C 2.412 179.233 176.870 -0.081 0.000 1.119 79 L CA 1.017 55.762 54.840 -0.158 0.000 0.790 79 L CB -0.492 41.474 42.059 -0.156 0.000 0.919 79 L HN 0.190 nan 8.230 nan 0.000 0.443 80 R N -0.653 119.802 120.500 -0.075 0.000 2.280 80 R HA 0.051 4.391 4.340 0.001 0.000 0.195 80 R C 0.713 176.991 176.300 -0.037 0.000 0.935 80 R CA -0.108 55.964 56.100 -0.048 0.000 1.033 80 R CB 0.068 30.340 30.300 -0.046 0.000 0.964 80 R HN 0.233 nan 8.270 nan 0.000 0.489 81 N N 0.666 119.340 118.700 -0.043 0.000 2.419 81 N HA 0.074 4.814 4.740 0.001 0.000 0.264 81 N C 0.455 175.958 175.510 -0.012 0.000 1.031 81 N CA 0.074 53.107 53.050 -0.029 0.000 0.951 81 N CB 1.719 40.185 38.487 -0.035 0.000 1.101 81 N HN 0.031 nan 8.380 nan 0.000 0.488 82 A N 4.579 127.396 122.820 -0.006 0.000 1.978 82 A HA -0.164 4.157 4.320 0.001 0.000 0.220 82 A C 1.877 179.469 177.584 0.013 0.000 1.170 82 A CA 1.517 53.556 52.037 0.004 0.000 0.636 82 A CB -0.033 18.969 19.000 0.003 0.000 0.810 82 A HN 0.740 nan 8.150 nan 0.000 0.448 83 K N -0.490 119.917 120.400 0.012 0.000 2.186 83 K HA 0.223 4.543 4.320 0.001 0.000 0.202 83 K C 1.677 178.299 176.600 0.037 0.000 1.052 83 K CA 0.765 57.065 56.287 0.023 0.000 0.965 83 K CB -0.164 32.347 32.500 0.020 0.000 0.746 83 K HN 0.449 nan 8.250 nan 0.000 0.457 84 L N 0.686 121.926 121.223 0.028 0.000 2.127 84 L HA 0.018 4.358 4.340 0.001 0.000 0.203 84 L C 2.437 179.356 176.870 0.083 0.000 1.080 84 L CA 0.783 55.653 54.840 0.049 0.000 0.768 84 L CB -0.343 41.722 42.059 0.010 0.000 0.924 84 L HN 0.104 nan 8.230 nan 0.000 0.444 85 K N 0.922 121.351 120.400 0.048 0.000 2.059 85 K HA -0.189 4.132 4.320 0.001 0.000 0.212 85 K C -0.629 176.051 176.600 0.133 0.000 1.050 85 K CA 1.902 58.232 56.287 0.071 0.000 0.927 85 K CB -0.829 31.686 32.500 0.025 0.000 0.714 85 K HN 0.181 nan 8.250 nan 0.000 0.447 86 P HA -0.088 nan 4.420 nan 0.000 0.219 86 P C 1.464 178.832 177.300 0.114 0.000 1.150 86 P CA 0.881 64.036 63.100 0.092 0.000 0.814 86 P CB 0.006 31.742 31.700 0.061 0.000 0.787 87 V N -0.801 119.194 119.914 0.134 0.000 2.295 87 V HA -0.266 3.855 4.120 0.001 0.000 0.246 87 V C 2.506 178.711 176.094 0.185 0.000 1.049 87 V CA 1.776 64.171 62.300 0.159 0.000 1.024 87 V CB -1.559 30.372 31.823 0.179 0.000 0.648 87 V HN -0.022 nan 8.190 nan 0.000 0.447 88 Y N 1.512 121.855 120.300 0.071 0.000 2.097 88 Y HA -0.291 4.259 4.550 -0.001 0.000 0.282 88 Y C 2.425 178.350 175.900 0.042 0.000 1.152 88 Y CA 2.209 60.338 58.100 0.048 0.000 1.136 88 Y CB -0.390 38.084 38.460 0.023 0.000 0.975 88 Y HN 0.307 nan 8.280 nan 0.000 0.498 89 D N -0.824 119.686 120.400 0.183 0.000 2.182 89 D HA -0.162 4.478 4.640 0.001 0.000 0.201 89 D C 2.300 178.610 176.300 0.015 0.000 0.986 89 D CA 1.621 55.674 54.000 0.089 0.000 0.847 89 D CB -0.465 40.403 40.800 0.113 0.000 0.942 89 D HN 0.475 nan 8.370 nan 0.000 0.467 90 S N -0.743 114.981 115.700 0.040 0.000 2.603 90 S HA 0.054 4.525 4.470 0.001 0.000 0.220 90 S C 0.891 175.519 174.600 0.047 0.000 0.967 90 S CA -0.196 58.032 58.200 0.046 0.000 0.920 90 S CB -0.100 63.143 63.200 0.071 0.000 0.773 90 S HN 0.076 nan 8.310 nan 0.000 0.529 91 L N 2.527 123.736 121.223 -0.024 0.000 2.387 91 L HA 0.439 4.779 4.340 0.001 0.000 0.266 91 L C 0.407 177.203 176.870 -0.123 0.000 1.059 91 L CA -1.095 53.726 54.840 -0.032 0.000 0.801 91 L CB 0.712 42.711 42.059 -0.099 0.000 1.223 91 L HN 0.345 nan 8.230 nan 0.000 0.456 92 D N 0.849 121.180 120.400 -0.114 0.000 2.377 92 D HA 0.074 4.715 4.640 0.001 0.000 0.245 92 D C 0.766 176.939 176.300 -0.213 0.000 1.196 92 D CA -0.132 53.781 54.000 -0.144 0.000 0.962 92 D CB 1.556 42.271 40.800 -0.141 0.000 1.127 92 D HN 0.584 nan 8.370 nan 0.000 0.471 93 A N 1.171 123.891 122.820 -0.166 0.000 1.940 93 A HA -0.135 4.185 4.320 0.001 0.000 0.219 93 A C 2.341 179.805 177.584 -0.200 0.000 1.176 93 A CA 1.577 53.526 52.037 -0.147 0.000 0.631 93 A CB -0.850 18.120 19.000 -0.050 0.000 0.814 93 A HN 0.459 nan 8.150 nan 0.000 0.446 94 V N -0.056 119.675 119.914 -0.305 0.000 2.307 94 V HA -0.250 3.871 4.120 0.001 0.000 0.245 94 V C 2.597 178.333 176.094 -0.597 0.000 1.045 94 V CA 2.196 64.154 62.300 -0.570 0.000 1.024 94 V CB -0.797 30.570 31.823 -0.759 0.000 0.651 94 V HN 0.553 nan 8.190 nan 0.000 0.449 95 R N -0.138 120.043 120.500 -0.530 0.000 2.120 95 R HA -0.108 4.232 4.340 0.001 0.000 0.234 95 R C 2.451 178.386 176.300 -0.608 0.000 1.123 95 R CA 1.169 56.891 56.100 -0.630 0.000 0.975 95 R CB -0.364 29.599 30.300 -0.562 0.000 0.866 95 R HN 0.500 nan 8.270 nan 0.000 0.446 96 R N 0.529 120.773 120.500 -0.427 0.000 2.096 96 R HA -0.061 4.279 4.340 0.001 0.000 0.235 96 R C 2.351 178.543 176.300 -0.180 0.000 1.127 96 R CA 1.294 57.189 56.100 -0.341 0.000 0.968 96 R CB -0.371 29.649 30.300 -0.466 0.000 0.861 96 R HN 0.203 nan 8.270 nan 0.000 0.440 97 A N 1.456 124.157 122.820 -0.200 0.000 1.933 97 A HA -0.125 4.195 4.320 0.001 0.000 0.218 97 A C 2.394 179.888 177.584 -0.150 0.000 1.175 97 A CA 1.675 53.656 52.037 -0.094 0.000 0.628 97 A CB -0.571 18.450 19.000 0.035 0.000 0.814 97 A HN 0.394 nan 8.150 nan 0.000 0.444 98 A N -0.566 122.052 122.820 -0.337 0.000 1.902 98 A HA -0.046 4.274 4.320 0.001 0.000 0.217 98 A C 2.138 179.595 177.584 -0.213 0.000 1.181 98 A CA 1.739 53.584 52.037 -0.321 0.000 0.623 98 A CB -0.597 17.976 19.000 -0.712 0.000 0.818 98 A HN 0.647 nan 8.150 nan 0.000 0.443 99 L N -0.049 120.986 121.223 -0.313 0.000 2.056 99 L HA -0.068 4.273 4.340 0.001 0.000 0.207 99 L C 2.225 179.116 176.870 0.034 0.000 1.078 99 L CA 1.588 56.415 54.840 -0.021 0.000 0.749 99 L CB -0.368 41.738 42.059 0.078 0.000 0.901 99 L HN 0.442 nan 8.230 nan 0.000 0.433 100 I N -0.315 120.275 120.570 0.033 0.000 2.226 100 I HA -0.310 3.860 4.170 0.001 0.000 0.245 100 I C 2.361 178.515 176.117 0.061 0.000 1.100 100 I CA 1.388 62.714 61.300 0.044 0.000 1.374 100 I CB -0.638 37.378 38.000 0.027 0.000 1.057 100 I HN 0.442 nan 8.210 nan 0.000 0.413 101 N N 1.458 120.184 118.700 0.043 0.000 2.069 101 N HA -0.193 4.548 4.740 0.001 0.000 0.191 101 N C 1.957 177.556 175.510 0.147 0.000 1.031 101 N CA 1.788 54.891 53.050 0.089 0.000 0.852 101 N CB -0.108 38.444 38.487 0.107 0.000 1.018 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N -0.111 119.532 119.600 0.072 0.000 2.117 102 M HA -0.130 4.350 4.480 0.001 0.000 0.262 102 M C 2.223 178.478 176.300 -0.074 0.000 1.065 102 M CA 1.080 56.336 55.300 -0.073 0.000 1.114 102 M CB -0.164 32.294 32.600 -0.237 0.000 1.361 102 M HN -0.060 nan 8.290 nan 0.000 0.408 103 V N -0.184 119.718 119.914 -0.020 0.000 2.358 103 V HA -0.260 3.860 4.120 0.001 0.000 0.246 103 V C 2.121 178.241 176.094 0.043 0.000 1.047 103 V CA 1.825 64.108 62.300 -0.029 0.000 1.035 103 V CB -0.766 31.037 31.823 -0.033 0.000 0.658 103 V HN 0.378 nan 8.190 nan 0.000 0.452 104 F N 0.654 120.585 119.950 -0.031 0.000 2.126 104 F HA -0.257 4.270 4.527 0.000 0.000 0.299 104 F C 2.572 178.389 175.800 0.027 0.000 1.096 104 F CA 2.427 60.433 58.000 0.010 0.000 1.255 104 F CB -0.161 38.867 39.000 0.046 0.000 0.997 104 F HN 0.140 nan 8.300 nan 0.000 0.479 105 Q N 0.074 120.054 119.800 0.300 0.000 2.062 105 Q HA -0.154 4.187 4.340 0.001 0.000 0.196 105 Q C 1.955 177.993 176.000 0.064 0.000 0.967 105 Q CA 1.806 57.744 55.803 0.226 0.000 0.832 105 Q CB -0.080 28.837 28.738 0.298 0.000 0.899 105 Q HN 0.625 nan 8.270 nan 0.000 0.442 106 M N -2.212 117.370 119.600 -0.029 0.000 2.313 106 M HA 0.398 4.879 4.480 0.001 0.000 0.273 106 M C 0.371 176.610 176.300 -0.103 0.000 1.049 106 M CA 0.506 55.760 55.300 -0.078 0.000 1.004 106 M CB 1.227 33.747 32.600 -0.134 0.000 1.461 106 M HN 0.097 nan 8.290 nan 0.000 0.514 107 G N 2.130 110.867 108.800 -0.106 0.000 2.722 107 G HA2 -0.211 3.750 3.960 0.001 0.000 0.686 107 G HA3 -0.211 3.750 3.960 0.001 0.000 0.686 107 G C -0.039 174.787 174.900 -0.122 0.000 1.282 107 G CA 0.089 45.124 45.100 -0.108 0.000 0.817 107 G HN 0.606 nan 8.290 nan 0.000 0.605 108 E N -0.061 120.077 120.200 -0.103 0.000 2.070 108 E HA -0.181 4.170 4.350 0.001 0.000 0.197 108 E C 2.489 179.031 176.600 -0.097 0.000 1.004 108 E CA 2.153 58.494 56.400 -0.097 0.000 0.805 108 E CB -0.173 29.480 29.700 -0.077 0.000 0.744 108 E HN 0.639 nan 8.360 nan 0.000 0.451 109 T N -0.238 114.268 114.554 -0.080 0.000 2.788 109 T HA -0.103 4.248 4.350 0.001 0.000 0.268 109 T C 1.623 176.280 174.700 -0.071 0.000 1.044 109 T CA 1.122 63.186 62.100 -0.060 0.000 1.139 109 T CB -0.517 68.326 68.868 -0.042 0.000 0.867 109 T HN 0.415 nan 8.240 nan 0.000 0.454 110 G N 1.078 109.815 108.800 -0.105 0.000 2.433 110 G HA2 -0.169 3.792 3.960 0.001 0.000 0.216 110 G HA3 -0.169 3.792 3.960 0.001 0.000 0.216 110 G C 1.689 176.397 174.900 -0.321 0.000 1.186 110 G CA 0.951 45.968 45.100 -0.137 0.000 0.779 110 G HN 0.441 nan 8.290 nan 0.000 0.543 111 V N 1.689 121.349 119.914 -0.424 0.000 2.427 111 V HA -0.077 4.044 4.120 0.001 0.000 0.248 111 V C 3.308 179.224 176.094 -0.296 0.000 1.051 111 V CA 1.750 63.685 62.300 -0.608 0.000 1.048 111 V CB -0.898 30.670 31.823 -0.424 0.000 0.666 111 V HN 0.461 nan 8.190 nan 0.000 0.456 112 A N 0.712 123.446 122.820 -0.144 0.000 2.084 112 A HA -0.115 4.205 4.320 0.001 0.000 0.221 112 A C 2.281 179.875 177.584 0.017 0.000 1.161 112 A CA 1.807 53.817 52.037 -0.045 0.000 0.653 112 A CB -0.908 18.071 19.000 -0.035 0.000 0.802 112 A HN 0.565 nan 8.150 nan 0.000 0.457 113 G N -1.804 107.021 108.800 0.042 0.000 2.623 113 G HA2 0.117 4.077 3.960 0.001 0.000 0.214 113 G HA3 0.117 4.077 3.960 0.001 0.000 0.214 113 G C 0.388 175.473 174.900 0.308 0.000 1.138 113 G CA -0.087 45.104 45.100 0.153 0.000 0.794 113 G HN 0.344 nan 8.290 nan 0.000 0.535 114 F N 2.986 122.926 119.950 -0.016 0.000 2.625 114 F HA 0.183 4.709 4.527 -0.001 0.000 0.373 114 F C 2.002 177.793 175.800 -0.016 0.000 1.158 114 F CA -0.707 57.282 58.000 -0.018 0.000 1.354 114 F CB -1.218 37.761 39.000 -0.035 0.000 1.692 114 F HN -0.059 nan 8.300 nan 0.000 0.634 115 T N -0.206 114.435 114.554 0.145 0.000 2.620 115 T HA -0.287 4.063 4.350 0.001 0.000 0.267 115 T C 1.973 176.699 174.700 0.044 0.000 1.044 115 T CA 2.000 64.144 62.100 0.075 0.000 1.161 115 T CB -0.057 68.838 68.868 0.045 0.000 0.862 115 T HN 0.347 nan 8.240 nan 0.000 0.438 116 N N 1.242 119.953 118.700 0.018 0.000 2.142 116 N HA -0.037 4.703 4.740 0.001 0.000 0.186 116 N C 2.184 177.686 175.510 -0.013 0.000 1.023 116 N CA 1.362 54.406 53.050 -0.010 0.000 0.852 116 N CB -0.565 37.901 38.487 -0.035 0.000 0.998 116 N HN 0.437 nan 8.380 nan 0.000 0.424 117 S N 1.439 117.142 115.700 0.004 0.000 2.402 117 S HA 0.047 4.517 4.470 0.001 0.000 0.229 117 S C 2.172 176.768 174.600 -0.008 0.000 1.021 117 S CA 0.503 58.696 58.200 -0.011 0.000 0.974 117 S CB -0.390 62.817 63.200 0.012 0.000 0.800 117 S HN 0.215 nan 8.310 nan 0.000 0.484 118 L N 1.225 122.476 121.223 0.046 0.000 2.083 118 L HA -0.053 4.288 4.340 0.001 0.000 0.209 118 L C 2.887 179.773 176.870 0.027 0.000 1.083 118 L CA 1.289 56.162 54.840 0.056 0.000 0.752 118 L CB -0.446 41.659 42.059 0.077 0.000 0.899 118 L HN 0.294 nan 8.230 nan 0.000 0.433 119 R N 0.392 120.896 120.500 0.006 0.000 2.075 119 R HA -0.136 4.204 4.340 0.001 0.000 0.232 119 R C 2.305 178.574 176.300 -0.052 0.000 1.126 119 R CA 1.334 57.425 56.100 -0.016 0.000 0.963 119 R CB -0.132 30.158 30.300 -0.018 0.000 0.858 119 R HN 0.257 nan 8.270 nan 0.000 0.435 120 M N 0.200 119.759 119.600 -0.068 0.000 2.117 120 M HA -0.097 4.384 4.480 0.001 0.000 0.262 120 M C 2.454 178.655 176.300 -0.166 0.000 1.065 120 M CA 1.821 57.050 55.300 -0.118 0.000 1.114 120 M CB -0.184 32.352 32.600 -0.105 0.000 1.361 120 M HN 0.325 nan 8.290 nan 0.000 0.408 121 A N -0.370 122.399 122.820 -0.086 0.000 1.908 121 A HA -0.252 4.069 4.320 0.001 0.000 0.218 121 A C 2.011 179.578 177.584 -0.028 0.000 1.181 121 A CA 1.843 53.885 52.037 0.010 0.000 0.627 121 A CB -0.805 18.278 19.000 0.138 0.000 0.818 121 A HN 0.569 nan 8.150 nan 0.000 0.445 122 Q N -0.811 118.980 119.800 -0.016 0.000 2.119 122 Q HA -0.194 4.146 4.340 0.001 0.000 0.201 122 Q C 1.890 177.830 176.000 -0.100 0.000 0.972 122 Q CA 1.582 57.376 55.803 -0.015 0.000 0.847 122 Q CB -0.079 28.665 28.738 0.009 0.000 0.903 122 Q HN 0.815 nan 8.270 nan 0.000 0.433 123 Q N 0.044 119.750 119.800 -0.157 0.000 2.482 123 Q HA -0.002 4.338 4.340 0.001 0.000 0.209 123 Q C -0.467 175.321 176.000 -0.353 0.000 0.961 123 Q CA 0.250 55.935 55.803 -0.196 0.000 0.945 123 Q CB 0.319 28.961 28.738 -0.160 0.000 1.012 123 Q HN 0.168 nan 8.270 nan 0.000 0.515 124 K N 0.405 120.445 120.400 -0.600 0.000 3.071 124 K HA -0.217 4.104 4.320 0.001 0.000 0.265 124 K C -0.727 175.086 176.600 -1.312 0.000 1.060 124 K CA 0.561 56.050 56.287 -1.330 0.000 0.767 124 K CB -1.424 30.581 32.500 -0.825 0.000 1.241 124 K HN 0.303 nan 8.250 nan 0.000 0.486 125 R N 0.443 120.466 120.500 -0.796 0.000 3.235 125 R HA 0.082 4.422 4.340 0.001 0.000 0.232 125 R C 0.759 176.873 176.300 -0.310 0.000 1.475 125 R CA -0.313 55.510 56.100 -0.460 0.000 1.405 125 R CB -0.178 29.970 30.300 -0.254 0.000 1.266 125 R HN 0.289 nan 8.270 nan 0.000 0.650 126 W N 0.904 122.204 121.300 0.000 0.000 2.317 126 W HA -0.228 4.433 4.660 0.002 0.000 0.318 126 W C 1.324 177.840 176.519 -0.005 0.000 1.227 126 W CA 0.553 57.902 57.345 0.007 0.000 1.269 126 W CB -0.144 29.337 29.460 0.034 0.000 1.155 126 W HN 0.372 nan 8.180 nan 0.000 0.484 127 D N 0.227 120.737 120.400 0.182 0.000 2.117 127 D HA -0.149 4.491 4.640 0.001 0.000 0.197 127 D C 1.823 178.150 176.300 0.045 0.000 0.987 127 D CA 1.641 55.700 54.000 0.099 0.000 0.829 127 D CB -0.588 40.253 40.800 0.068 0.000 0.961 127 D HN 0.320 nan 8.370 nan 0.000 0.460 128 E N 0.119 120.324 120.200 0.009 0.000 2.072 128 E HA -0.135 4.215 4.350 0.001 0.000 0.191 128 E C 2.017 178.603 176.600 -0.023 0.000 0.985 128 E CA 0.278 56.665 56.400 -0.022 0.000 0.801 128 E CB -0.107 29.564 29.700 -0.047 0.000 0.750 128 E HN 0.107 nan 8.360 nan 0.000 0.452 129 L N 1.258 122.474 121.223 -0.012 0.000 2.042 129 L HA -0.189 4.152 4.340 0.001 0.000 0.210 129 L C 2.215 179.076 176.870 -0.015 0.000 1.076 129 L CA 2.166 56.986 54.840 -0.032 0.000 0.749 129 L CB -0.714 41.334 42.059 -0.018 0.000 0.893 129 L HN 0.081 nan 8.230 nan 0.000 0.432 130 A N -1.296 121.545 122.820 0.034 0.000 1.933 130 A HA -0.132 4.188 4.320 0.001 0.000 0.218 130 A C 2.276 179.851 177.584 -0.015 0.000 1.175 130 A CA 1.947 54.009 52.037 0.042 0.000 0.628 130 A CB -1.067 17.977 19.000 0.075 0.000 0.814 130 A HN 0.328 nan 8.150 nan 0.000 0.444 131 V N 1.078 120.974 119.914 -0.030 0.000 2.270 131 V HA -0.259 3.862 4.120 0.001 0.000 0.245 131 V C 2.552 178.590 176.094 -0.093 0.000 1.043 131 V CA 2.119 64.377 62.300 -0.070 0.000 1.014 131 V CB -0.897 30.893 31.823 -0.055 0.000 0.645 131 V HN 0.760 nan 8.190 nan 0.000 0.447 132 N N 0.283 118.941 118.700 -0.070 0.000 2.104 132 N HA -0.168 4.572 4.740 0.001 0.000 0.190 132 N C 1.877 177.341 175.510 -0.076 0.000 1.024 132 N CA 1.612 54.613 53.050 -0.081 0.000 0.853 132 N CB -0.144 38.300 38.487 -0.073 0.000 1.008 132 N HN 0.441 nan 8.380 nan 0.000 0.424 133 L N 0.686 121.901 121.223 -0.014 0.000 2.131 133 L HA -0.099 4.242 4.340 0.001 0.000 0.210 133 L C 2.475 179.401 176.870 0.094 0.000 1.092 133 L CA 1.034 55.945 54.840 0.119 0.000 0.759 133 L CB -0.378 41.855 42.059 0.291 0.000 0.903 133 L HN 0.180 nan 8.230 nan 0.000 0.435 134 A N -0.353 122.382 122.820 -0.141 0.000 2.119 134 A HA -0.108 4.212 4.320 0.001 0.000 0.217 134 A C 1.252 178.604 177.584 -0.386 0.000 1.153 134 A CA 0.782 52.493 52.037 -0.543 0.000 0.692 134 A CB -0.241 18.245 19.000 -0.856 0.000 0.799 134 A HN 0.267 nan 8.150 nan 0.000 0.458 135 K N 1.634 121.924 120.400 -0.184 0.000 2.333 135 K HA 0.291 4.611 4.320 0.001 0.000 0.241 135 K C -0.634 175.929 176.600 -0.062 0.000 1.193 135 K CA 0.192 56.411 56.287 -0.113 0.000 1.142 135 K CB 0.067 32.502 32.500 -0.108 0.000 1.731 135 K HN 0.478 nan 8.250 nan 0.000 0.344 136 S N -1.060 114.661 115.700 0.035 0.000 2.565 136 S HA 0.284 4.755 4.470 0.001 0.000 0.269 136 S C 0.500 175.221 174.600 0.201 0.000 1.153 136 S CA -1.169 57.086 58.200 0.092 0.000 0.835 136 S CB 1.866 65.164 63.200 0.163 0.000 1.122 136 S HN 0.491 nan 8.310 nan 0.000 0.462 137 R N -0.178 120.442 120.500 0.200 0.000 2.096 137 R HA -0.107 4.233 4.340 0.001 0.000 0.235 137 R C 1.895 178.363 176.300 0.280 0.000 1.127 137 R CA 2.011 58.233 56.100 0.203 0.000 0.968 137 R CB -0.513 29.896 30.300 0.181 0.000 0.861 137 R HN 0.785 nan 8.270 nan 0.000 0.440 138 W N 0.694 122.103 121.300 0.183 0.000 2.302 138 W HA -0.328 4.333 4.660 0.002 0.000 0.320 138 W C 1.865 178.498 176.519 0.190 0.000 1.241 138 W CA 2.035 59.503 57.345 0.205 0.000 1.264 138 W CB -1.018 28.623 29.460 0.302 0.000 1.154 138 W HN 0.219 nan 8.180 nan 0.000 0.483 139 Y N 1.459 121.735 120.300 -0.040 0.000 2.200 139 Y HA -0.204 4.347 4.550 0.001 0.000 0.290 139 Y C 2.156 177.959 175.900 -0.163 0.000 1.137 139 Y CA 2.701 60.614 58.100 -0.312 0.000 1.163 139 Y CB -0.926 37.437 38.460 -0.162 0.000 0.988 139 Y HN 0.048 nan 8.280 nan 0.000 0.518 140 N N -0.708 118.048 118.700 0.093 0.000 2.270 140 N HA -0.155 4.585 4.740 0.001 0.000 0.181 140 N C 1.635 177.104 175.510 -0.067 0.000 1.016 140 N CA 1.139 54.196 53.050 0.011 0.000 0.870 140 N CB -0.029 38.517 38.487 0.099 0.000 0.979 140 N HN 0.350 nan 8.380 nan 0.000 0.431 141 Q N -0.398 119.386 119.800 -0.026 0.000 2.137 141 Q HA 0.035 4.375 4.340 0.001 0.000 0.198 141 Q C 0.494 176.444 176.000 -0.084 0.000 0.960 141 Q CA 1.088 56.875 55.803 -0.026 0.000 0.847 141 Q CB 0.079 28.844 28.738 0.045 0.000 0.915 141 Q HN 0.425 nan 8.270 nan 0.000 0.448 142 T N -2.127 112.331 114.554 -0.160 0.000 3.542 142 T HA 0.283 4.633 4.350 0.001 0.000 0.276 142 T C -2.355 172.121 174.700 -0.373 0.000 1.412 142 T CA -1.534 60.450 62.100 -0.194 0.000 1.664 142 T CB 1.325 70.144 68.868 -0.083 0.000 0.863 142 T HN -0.132 nan 8.240 nan 0.000 0.661 143 P HA -0.122 nan 4.420 nan 0.000 0.215 143 P C 1.345 178.365 177.300 -0.466 0.000 1.157 143 P CA 1.213 63.898 63.100 -0.692 0.000 0.868 143 P CB 0.186 31.500 31.700 -0.643 0.000 0.788 144 N N -0.436 118.094 118.700 -0.282 0.000 2.084 144 N HA -0.147 4.594 4.740 0.001 0.000 0.190 144 N C 1.996 177.407 175.510 -0.165 0.000 1.030 144 N CA 0.931 53.867 53.050 -0.191 0.000 0.849 144 N CB -0.784 37.623 38.487 -0.134 0.000 1.012 144 N HN 0.132 nan 8.380 nan 0.000 0.423 145 R N 1.038 121.455 120.500 -0.139 0.000 2.073 145 R HA -0.028 4.312 4.340 0.001 0.000 0.234 145 R C 1.974 178.227 176.300 -0.078 0.000 1.134 145 R CA 1.397 57.468 56.100 -0.049 0.000 0.952 145 R CB -0.367 29.956 30.300 0.038 0.000 0.850 145 R HN 0.175 nan 8.270 nan 0.000 0.433 146 A N 1.852 124.473 122.820 -0.332 0.000 1.892 146 A HA -0.215 4.106 4.320 0.001 0.000 0.218 146 A C 2.071 179.530 177.584 -0.209 0.000 1.188 146 A CA 1.921 53.578 52.037 -0.634 0.000 0.631 146 A CB -0.445 17.802 19.000 -1.256 0.000 0.822 146 A HN 0.396 nan 8.150 nan 0.000 0.447 147 K N -0.619 119.698 120.400 -0.138 0.000 2.074 147 K HA -0.188 4.132 4.320 0.001 0.000 0.209 147 K C 2.257 178.872 176.600 0.024 0.000 1.048 147 K CA 1.543 57.835 56.287 0.008 0.000 0.926 147 K CB -0.267 32.224 32.500 -0.014 0.000 0.713 147 K HN 0.440 nan 8.250 nan 0.000 0.444 148 R N 0.673 121.157 120.500 -0.027 0.000 2.073 148 R HA -0.101 4.240 4.340 0.001 0.000 0.234 148 R C 2.423 178.833 176.300 0.184 0.000 1.134 148 R CA 1.379 57.446 56.100 -0.055 0.000 0.952 148 R CB -0.524 29.589 30.300 -0.312 0.000 0.850 148 R HN 0.016 nan 8.270 nan 0.000 0.433 149 V N 1.403 121.500 119.914 0.304 0.000 2.358 149 V HA -0.221 3.900 4.120 0.001 0.000 0.246 149 V C 2.266 178.624 176.094 0.439 0.000 1.047 149 V CA 1.647 64.216 62.300 0.448 0.000 1.035 149 V CB -0.395 31.806 31.823 0.630 0.000 0.658 149 V HN 0.275 nan 8.190 nan 0.000 0.452 150 I N -0.055 120.751 120.570 0.393 0.000 2.226 150 I HA -0.232 3.938 4.170 0.001 0.000 0.245 150 I C 2.525 178.790 176.117 0.247 0.000 1.100 150 I CA 1.783 63.291 61.300 0.346 0.000 1.374 150 I CB -0.588 37.564 38.000 0.253 0.000 1.057 150 I HN 0.291 nan 8.210 nan 0.000 0.413 151 T N -0.090 114.568 114.554 0.173 0.000 2.821 151 T HA -0.134 4.217 4.350 0.001 0.000 0.267 151 T C 1.909 176.658 174.700 0.082 0.000 1.046 151 T CA 1.875 64.040 62.100 0.108 0.000 1.139 151 T CB -0.213 68.697 68.868 0.071 0.000 0.871 151 T HN 0.373 nan 8.240 nan 0.000 0.454 152 T N 1.606 116.229 114.554 0.115 0.000 2.708 152 T HA -0.025 4.325 4.350 0.001 0.000 0.266 152 T C 1.545 176.198 174.700 -0.079 0.000 1.037 152 T CA 0.831 62.925 62.100 -0.010 0.000 1.146 152 T CB -0.435 68.456 68.868 0.039 0.000 0.865 152 T HN 0.212 nan 8.240 nan 0.000 0.435 153 F N 1.748 121.663 119.950 -0.058 0.000 2.146 153 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 153 F C 2.558 178.245 175.800 -0.188 0.000 1.096 153 F CA 0.784 58.729 58.000 -0.091 0.000 1.275 153 F CB -0.334 38.715 39.000 0.082 0.000 1.008 153 F HN -0.049 nan 8.300 nan 0.000 0.480 154 R N -0.496 120.107 120.500 0.172 0.000 2.062 154 R HA -0.155 4.186 4.340 0.001 0.000 0.231 154 R C 2.308 178.516 176.300 -0.153 0.000 1.136 154 R CA 2.157 58.310 56.100 0.088 0.000 0.948 154 R CB -0.577 29.799 30.300 0.126 0.000 0.845 154 R HN 0.409 nan 8.270 nan 0.000 0.430 155 T N -3.580 110.882 114.554 -0.153 0.000 3.035 155 T HA 0.125 4.475 4.350 0.001 0.000 0.259 155 T C 1.339 175.852 174.700 -0.312 0.000 1.078 155 T CA 0.881 62.866 62.100 -0.191 0.000 1.132 155 T CB 0.276 69.090 68.868 -0.089 0.000 0.900 155 T HN 0.472 nan 8.240 nan 0.000 0.480 156 G N 1.432 109.996 108.800 -0.393 0.000 2.143 156 G HA2 -0.213 3.747 3.960 0.001 0.000 0.248 156 G HA3 -0.213 3.747 3.960 0.001 0.000 0.248 156 G C 0.268 174.932 174.900 -0.392 0.000 0.991 156 G CA 0.904 45.736 45.100 -0.447 0.000 0.689 156 G HN 1.312 nan 8.290 nan 0.000 0.522 157 T N -4.350 110.009 114.554 -0.325 0.000 2.907 157 T HA 0.585 4.935 4.350 0.001 0.000 0.290 157 T C 0.362 174.913 174.700 -0.249 0.000 1.066 157 T CA -0.509 61.436 62.100 -0.259 0.000 1.012 157 T CB 1.426 70.244 68.868 -0.083 0.000 1.184 157 T HN 0.315 nan 8.240 nan 0.000 0.522 158 W N 0.430 121.746 121.300 0.027 0.000 3.325 158 W HA 0.241 4.902 4.660 0.001 0.000 0.370 158 W C 0.859 177.459 176.519 0.135 0.000 1.169 158 W CA -0.601 56.798 57.345 0.090 0.000 1.874 158 W CB 0.067 29.556 29.460 0.047 0.000 1.076 158 W HN 0.748 nan 8.180 nan 0.000 0.684 159 D N 0.980 121.526 120.400 0.244 0.000 2.133 159 D HA -0.247 4.393 4.640 0.001 0.000 0.195 159 D C 2.246 178.630 176.300 0.141 0.000 0.997 159 D CA 1.913 56.011 54.000 0.165 0.000 0.840 159 D CB -0.713 40.139 40.800 0.086 0.000 0.947 159 D HN 0.185 nan 8.370 nan 0.000 0.452 160 A N -0.540 122.354 122.820 0.124 0.000 2.125 160 A HA -0.167 4.154 4.320 0.001 0.000 0.219 160 A C 1.427 178.901 177.584 -0.183 0.000 1.156 160 A CA 0.958 52.966 52.037 -0.048 0.000 0.671 160 A CB -0.650 18.280 19.000 -0.115 0.000 0.794 160 A HN 0.310 nan 8.150 nan 0.000 0.459 161 Y N -0.607 119.779 120.300 0.143 0.000 2.449 161 Y HA 0.244 4.794 4.550 0.001 0.000 0.254 161 Y C 1.113 177.052 175.900 0.065 0.000 1.140 161 Y CA 0.067 58.236 58.100 0.114 0.000 1.272 161 Y CB 0.323 38.882 38.460 0.165 0.000 1.114 161 Y HN 0.125 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.509 120.400 0.181 0.000 2.780 162 K HA 0.000 4.320 4.320 0.001 0.000 0.191 162 K CA 0.000 56.353 56.287 0.110 0.000 0.838 162 K CB 0.000 32.568 32.500 0.114 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543