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 233l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRL 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 0.000 175.751 176.300 -0.915 0.000 1.140 1 M CA 0.000 54.746 55.300 -0.923 0.000 0.988 1 M CB 0.000 31.620 32.600 -1.633 0.000 1.302 2 N N 1.958 120.223 118.700 -0.724 0.000 3.039 2 N HA 0.501 5.241 4.740 -0.001 0.000 0.257 2 N C -0.119 175.237 175.510 -0.257 0.000 1.497 2 N CA -0.751 52.095 53.050 -0.341 0.000 0.861 2 N CB 0.254 38.699 38.487 -0.070 0.000 1.479 2 N HN 0.547 nan 8.380 nan 0.000 0.547 3 I N -0.284 120.239 120.570 -0.079 0.000 2.208 3 I HA 0.016 4.185 4.170 -0.001 0.000 0.245 3 I C 1.190 177.159 176.117 -0.247 0.000 1.097 3 I CA 1.339 62.539 61.300 -0.166 0.000 1.363 3 I CB -0.610 37.259 38.000 -0.218 0.000 1.051 3 I HN 0.596 nan 8.210 nan 0.000 0.413 4 F N 1.130 121.025 119.950 -0.091 0.000 2.069 4 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 4 F C 2.562 178.427 175.800 0.108 0.000 1.113 4 F CA 2.055 60.060 58.000 0.009 0.000 1.214 4 F CB -0.860 38.118 39.000 -0.037 0.000 0.978 4 F HN 0.122 nan 8.300 nan 0.000 0.474 5 E N -0.203 120.077 120.200 0.134 0.000 2.110 5 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 5 E C 2.211 178.766 176.600 -0.074 0.000 0.988 5 E CA 1.297 57.700 56.400 0.004 0.000 0.804 5 E CB -0.298 29.321 29.700 -0.134 0.000 0.745 5 E HN 0.445 nan 8.360 nan 0.000 0.458 6 M N 0.738 120.222 119.600 -0.193 0.000 2.059 6 M HA -0.190 4.289 4.480 -0.001 0.000 0.259 6 M C 2.176 178.407 176.300 -0.114 0.000 1.072 6 M CA 1.552 56.675 55.300 -0.294 0.000 1.117 6 M CB -0.045 32.323 32.600 -0.387 0.000 1.320 6 M HN 0.118 nan 8.290 nan 0.000 0.408 7 L N -0.194 120.972 121.223 -0.096 0.000 2.191 7 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 7 L C 2.573 179.372 176.870 -0.120 0.000 1.103 7 L CA 1.016 55.782 54.840 -0.124 0.000 0.769 7 L CB -0.530 41.394 42.059 -0.225 0.000 0.908 7 L HN 0.379 nan 8.230 nan 0.000 0.438 8 R N 0.586 121.049 120.500 -0.061 0.000 2.148 8 R HA -0.123 4.216 4.340 -0.001 0.000 0.227 8 R C 1.993 178.252 176.300 -0.069 0.000 1.103 8 R CA 1.348 57.361 56.100 -0.146 0.000 0.983 8 R CB -0.246 30.018 30.300 -0.060 0.000 0.874 8 R HN 0.282 nan 8.270 nan 0.000 0.451 9 I N 0.255 120.828 120.570 0.004 0.000 2.277 9 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 9 I C 1.395 177.553 176.117 0.068 0.000 1.094 9 I CA 1.309 62.645 61.300 0.060 0.000 1.393 9 I CB -0.205 37.892 38.000 0.162 0.000 1.078 9 I HN 0.165 nan 8.210 nan 0.000 0.417 10 D N 0.450 120.913 120.400 0.105 0.000 2.219 10 D HA -0.133 4.507 4.640 -0.001 0.000 0.205 10 D C 1.929 178.266 176.300 0.062 0.000 0.970 10 D CA 1.081 55.145 54.000 0.106 0.000 0.851 10 D CB -0.001 40.894 40.800 0.158 0.000 0.943 10 D HN 0.333 nan 8.370 nan 0.000 0.488 11 E N -0.311 119.898 120.200 0.015 0.000 2.447 11 E HA 0.236 4.585 4.350 -0.001 0.000 0.204 11 E C 1.335 177.938 176.600 0.005 0.000 0.977 11 E CA 0.388 56.815 56.400 0.045 0.000 0.950 11 E CB 1.071 30.796 29.700 0.041 0.000 0.975 11 E HN 0.174 nan 8.360 nan 0.000 0.496 12 G N 1.789 110.560 108.800 -0.048 0.000 2.645 12 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.239 12 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.239 12 G C -0.796 174.047 174.900 -0.095 0.000 1.331 12 G CA -0.065 44.990 45.100 -0.075 0.000 0.890 12 G HN 0.222 nan 8.290 nan 0.000 0.572 13 L N -0.468 120.698 121.223 -0.096 0.000 2.580 13 L HA 0.824 5.164 4.340 -0.001 0.000 0.266 13 L C -0.393 176.434 176.870 -0.072 0.000 0.955 13 L CA -0.537 54.262 54.840 -0.068 0.000 0.886 13 L CB 1.737 43.758 42.059 -0.064 0.000 1.263 13 L HN 0.843 nan 8.230 nan 0.000 0.406 14 R N 5.271 125.754 120.500 -0.028 0.000 2.575 14 R HA 0.514 4.854 4.340 -0.001 0.000 0.293 14 R C 0.040 176.404 176.300 0.105 0.000 0.983 14 R CA -0.736 55.349 56.100 -0.026 0.000 0.887 14 R CB 1.975 32.131 30.300 -0.240 0.000 1.184 14 R HN 0.739 nan 8.270 nan 0.000 0.445 15 L N 1.287 122.553 121.223 0.072 0.000 2.558 15 L HA 0.150 4.490 4.340 -0.001 0.000 0.225 15 L C 0.532 177.462 176.870 0.100 0.000 1.128 15 L CA 0.521 55.410 54.840 0.081 0.000 0.868 15 L CB -0.161 41.926 42.059 0.046 0.000 1.006 15 L HN 0.341 nan 8.230 nan 0.000 0.454 16 K N 0.613 121.093 120.400 0.133 0.000 2.318 16 K HA 0.451 4.770 4.320 -0.001 0.000 0.249 16 K C -0.356 176.377 176.600 0.220 0.000 0.942 16 K CA -0.589 55.778 56.287 0.133 0.000 0.808 16 K CB 1.432 33.990 32.500 0.098 0.000 1.189 16 K HN -0.137 nan 8.250 nan 0.000 0.428 17 I N 4.893 125.554 120.570 0.153 0.000 2.845 17 I HA -0.013 4.156 4.170 -0.001 0.000 0.296 17 I C -0.194 176.089 176.117 0.276 0.000 1.216 17 I CA 0.597 61.988 61.300 0.151 0.000 1.438 17 I CB -0.091 37.933 38.000 0.041 0.000 1.342 17 I HN 0.669 nan 8.210 nan 0.000 0.577 18 Y N 4.033 124.441 120.300 0.180 0.000 2.677 18 Y HA 0.631 5.180 4.550 -0.001 0.000 0.334 18 Y C -1.260 174.749 175.900 0.182 0.000 1.154 18 Y CA -1.609 56.591 58.100 0.165 0.000 1.070 18 Y CB 0.898 39.416 38.460 0.097 0.000 1.294 18 Y HN 0.248 nan 8.280 nan 0.000 0.475 19 K N 2.289 122.829 120.400 0.235 0.000 2.185 19 K HA 0.219 4.539 4.320 -0.001 0.000 0.269 19 K C -0.926 175.762 176.600 0.146 0.000 0.987 19 K CA -0.820 55.486 56.287 0.031 0.000 0.865 19 K CB 1.129 33.573 32.500 -0.094 0.000 1.090 19 K HN 0.810 nan 8.250 nan 0.000 0.450 20 D N 0.825 121.243 120.400 0.029 0.000 2.398 20 D HA -0.077 4.562 4.640 -0.001 0.000 0.264 20 D C 1.156 177.477 176.300 0.036 0.000 1.263 20 D CA -0.205 53.865 54.000 0.118 0.000 1.037 20 D CB 0.003 40.862 40.800 0.099 0.000 1.101 20 D HN 0.555 nan 8.370 nan 0.000 0.551 21 T N -3.103 111.477 114.554 0.044 0.000 2.929 21 T HA -0.132 4.217 4.350 -0.001 0.000 0.271 21 T C 1.065 175.713 174.700 -0.087 0.000 1.085 21 T CA 0.911 63.009 62.100 -0.005 0.000 1.125 21 T CB -0.245 68.637 68.868 0.025 0.000 0.874 21 T HN 0.422 nan 8.240 nan 0.000 0.494 22 E N 0.947 121.043 120.200 -0.173 0.000 2.474 22 E HA 0.241 4.590 4.350 -0.001 0.000 0.194 22 E C 1.593 177.811 176.600 -0.636 0.000 1.041 22 E CA 0.535 56.693 56.400 -0.403 0.000 0.874 22 E CB 0.115 29.513 29.700 -0.505 0.000 0.914 22 E HN 0.734 nan 8.360 nan 0.000 0.498 23 G N 1.303 109.842 108.800 -0.434 0.000 2.132 23 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.234 23 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.234 23 G C -0.337 174.321 174.900 -0.403 0.000 0.989 23 G CA -0.048 44.834 45.100 -0.364 0.000 0.676 23 G HN 0.128 nan 8.290 nan 0.000 0.522 24 Y N -0.650 119.531 120.300 -0.199 0.000 2.352 24 Y HA 0.653 5.203 4.550 -0.001 0.000 0.326 24 Y C 0.670 176.414 175.900 -0.259 0.000 1.166 24 Y CA -2.040 55.910 58.100 -0.250 0.000 1.182 24 Y CB 0.542 38.929 38.460 -0.121 0.000 1.216 24 Y HN 0.145 nan 8.280 nan 0.000 0.474 25 Y N 1.308 121.663 120.300 0.091 0.000 2.544 25 Y HA 0.276 4.826 4.550 -0.001 0.000 0.330 25 Y C 0.569 176.384 175.900 -0.142 0.000 1.136 25 Y CA -0.002 58.071 58.100 -0.045 0.000 1.417 25 Y CB 0.117 38.569 38.460 -0.014 0.000 1.229 25 Y HN 0.521 nan 8.280 nan 0.000 0.532 26 T N 4.324 118.778 114.554 -0.167 0.000 2.865 26 T HA 0.740 5.089 4.350 -0.001 0.000 0.294 26 T C -1.303 173.122 174.700 -0.459 0.000 1.119 26 T CA -0.714 61.157 62.100 -0.381 0.000 1.007 26 T CB 2.232 70.695 68.868 -0.675 0.000 1.225 26 T HN 0.456 nan 8.240 nan 0.000 0.515 27 I N -0.620 119.871 120.570 -0.132 0.000 3.066 27 I HA 0.584 4.754 4.170 -0.001 0.000 0.307 27 I C 0.521 176.815 176.117 0.295 0.000 1.366 27 I CA 0.541 61.926 61.300 0.140 0.000 0.972 27 I CB 1.589 39.669 38.000 0.134 0.000 1.307 27 I HN 0.952 nan 8.210 nan 0.000 0.470 28 G N 4.415 113.403 108.800 0.314 0.000 2.561 28 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.289 28 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.289 28 G C 0.027 175.055 174.900 0.215 0.000 1.169 28 G CA 0.352 45.582 45.100 0.216 0.000 0.980 28 G HN 0.805 nan 8.290 nan 0.000 0.550 29 I N 2.864 123.518 120.570 0.140 0.000 2.234 29 I HA 0.453 4.622 4.170 -0.001 0.000 0.287 29 I C 1.494 177.758 176.117 0.245 0.000 1.131 29 I CA 0.884 62.186 61.300 0.003 0.000 1.335 29 I CB 0.008 37.699 38.000 -0.515 0.000 1.511 29 I HN 1.740 nan 8.210 nan 0.000 0.588 30 G N 2.739 111.743 108.800 0.339 0.000 2.179 30 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.257 30 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.257 30 G C 0.236 175.290 174.900 0.257 0.000 1.010 30 G CA 0.108 45.442 45.100 0.389 0.000 0.736 30 G HN 0.755 nan 8.290 nan 0.000 0.513 31 H N -0.286 118.879 119.070 0.157 0.000 3.004 31 H HA 0.510 5.066 4.556 -0.001 0.000 0.267 31 H C 0.732 176.050 175.328 -0.016 0.000 1.165 31 H CA -0.854 55.227 56.048 0.055 0.000 1.450 31 H CB 0.300 30.119 29.762 0.096 0.000 1.488 31 H HN 0.334 nan 8.280 nan 0.000 0.478 32 L N 5.848 126.766 121.223 -0.507 0.000 2.534 32 L HA 0.029 4.368 4.340 -0.001 0.000 0.271 32 L C -0.146 176.519 176.870 -0.341 0.000 1.178 32 L CA 0.511 55.149 54.840 -0.337 0.000 0.907 32 L CB 0.209 42.105 42.059 -0.270 0.000 1.164 32 L HN 0.855 nan 8.230 nan 0.000 0.482 33 L N 3.162 124.316 121.223 -0.115 0.000 2.200 33 L HA 0.253 4.593 4.340 -0.001 0.000 0.200 33 L C 0.865 177.713 176.870 -0.036 0.000 1.072 33 L CA 0.660 55.487 54.840 -0.022 0.000 0.787 33 L CB -0.142 41.949 42.059 0.053 0.000 0.957 33 L HN 0.760 nan 8.230 nan 0.000 0.459 34 T N -1.773 112.769 114.554 -0.019 0.000 2.886 34 T HA 0.228 4.577 4.350 -0.001 0.000 0.330 34 T C -0.348 174.283 174.700 -0.116 0.000 1.488 34 T CA -0.636 61.436 62.100 -0.047 0.000 1.054 34 T CB 1.651 70.534 68.868 0.025 0.000 1.348 34 T HN -0.014 nan 8.240 nan 0.000 0.489 35 K N 1.035 121.287 120.400 -0.245 0.000 2.393 35 K HA 0.198 4.518 4.320 -0.001 0.000 0.193 35 K C 0.917 177.456 176.600 -0.102 0.000 1.026 35 K CA -0.078 55.921 56.287 -0.479 0.000 1.064 35 K CB 0.386 32.449 32.500 -0.728 0.000 0.833 35 K HN 0.461 nan 8.250 nan 0.000 0.521 36 S N 1.813 117.514 115.700 0.000 0.000 2.576 36 S HA 0.109 4.578 4.470 -0.001 0.000 0.276 36 S C -1.727 172.984 174.600 0.186 0.000 1.339 36 S CA -1.355 56.892 58.200 0.077 0.000 1.039 36 S CB 0.735 63.969 63.200 0.058 0.000 0.902 36 S HN -0.050 nan 8.310 nan 0.000 0.516 37 P HA 0.080 nan 4.420 nan 0.000 0.241 37 P C 0.135 177.616 177.300 0.302 0.000 1.191 37 P CA 0.238 63.455 63.100 0.194 0.000 0.771 37 P CB -0.064 31.703 31.700 0.111 0.000 0.929 38 S N 0.488 116.322 115.700 0.223 0.000 2.465 38 S HA 0.172 4.642 4.470 -0.001 0.000 0.279 38 S C 1.060 175.668 174.600 0.013 0.000 1.201 38 S CA -0.687 57.592 58.200 0.131 0.000 1.053 38 S CB 0.086 63.318 63.200 0.054 0.000 0.953 38 S HN -0.147 nan 8.310 nan 0.000 0.488 39 L N 5.995 127.154 121.223 -0.106 0.000 2.265 39 L HA -0.017 4.323 4.340 -0.001 0.000 0.215 39 L C 1.818 178.521 176.870 -0.278 0.000 1.117 39 L CA 1.744 56.307 54.840 -0.462 0.000 0.782 39 L CB -0.726 41.160 42.059 -0.289 0.000 0.914 39 L HN 0.690 nan 8.230 nan 0.000 0.441 40 N N -0.046 118.576 118.700 -0.130 0.000 2.171 40 N HA -0.088 4.651 4.740 -0.001 0.000 0.184 40 N C 1.853 177.316 175.510 -0.078 0.000 1.021 40 N CA 1.371 54.369 53.050 -0.087 0.000 0.854 40 N CB -0.285 38.176 38.487 -0.043 0.000 0.994 40 N HN 0.481 nan 8.380 nan 0.000 0.426 41 A N 1.438 124.223 122.820 -0.059 0.000 1.908 41 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 41 A C 2.411 179.962 177.584 -0.054 0.000 1.181 41 A CA 2.076 54.093 52.037 -0.034 0.000 0.627 41 A CB -0.830 18.171 19.000 0.002 0.000 0.818 41 A HN 0.328 nan 8.150 nan 0.000 0.445 42 A N -0.594 122.156 122.820 -0.117 0.000 1.902 42 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 42 A C 2.115 179.634 177.584 -0.108 0.000 1.181 42 A CA 2.003 53.960 52.037 -0.134 0.000 0.623 42 A CB -0.402 18.379 19.000 -0.364 0.000 0.818 42 A HN 0.521 nan 8.150 nan 0.000 0.443 43 K N -0.492 119.830 120.400 -0.130 0.000 2.097 43 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 43 K C 2.464 179.036 176.600 -0.046 0.000 1.050 43 K CA 1.272 57.509 56.287 -0.083 0.000 0.938 43 K CB -0.162 32.289 32.500 -0.082 0.000 0.718 43 K HN 0.468 nan 8.250 nan 0.000 0.442 44 S N 0.687 116.361 115.700 -0.043 0.000 2.355 44 S HA -0.146 4.323 4.470 -0.001 0.000 0.222 44 S C 1.774 176.365 174.600 -0.014 0.000 1.031 44 S CA 1.165 59.350 58.200 -0.025 0.000 0.993 44 S CB -0.125 63.062 63.200 -0.022 0.000 0.859 44 S HN 0.198 nan 8.310 nan 0.000 0.453 45 E N 0.851 121.044 120.200 -0.012 0.000 2.110 45 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 45 E C 2.078 178.690 176.600 0.018 0.000 0.988 45 E CA 0.813 57.218 56.400 0.007 0.000 0.804 45 E CB -0.614 29.095 29.700 0.015 0.000 0.745 45 E HN 0.484 nan 8.360 nan 0.000 0.458 46 L N 1.931 123.159 121.223 0.009 0.000 2.017 46 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 46 L C 1.504 178.372 176.870 -0.003 0.000 1.073 46 L CA 1.939 56.785 54.840 0.010 0.000 0.745 46 L CB -0.505 41.555 42.059 0.002 0.000 0.894 46 L HN -0.082 nan 8.230 nan 0.000 0.432 47 D N -0.359 120.036 120.400 -0.008 0.000 2.144 47 D HA -0.231 4.408 4.640 -0.001 0.000 0.199 47 D C 2.096 178.392 176.300 -0.007 0.000 0.984 47 D CA 1.468 55.463 54.000 -0.008 0.000 0.834 47 D CB -0.117 40.676 40.800 -0.010 0.000 0.955 47 D HN 0.477 nan 8.370 nan 0.000 0.465 48 K N 0.833 121.231 120.400 -0.004 0.000 2.097 48 K HA -0.027 4.292 4.320 -0.001 0.000 0.205 48 K C 1.925 178.524 176.600 -0.002 0.000 1.050 48 K CA 1.217 57.503 56.287 -0.001 0.000 0.938 48 K CB 0.016 32.517 32.500 0.002 0.000 0.718 48 K HN 0.013 nan 8.250 nan 0.000 0.442 49 A N 0.906 123.724 122.820 -0.003 0.000 1.968 49 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 49 A C 1.914 179.477 177.584 -0.036 0.000 1.169 49 A CA 0.864 52.889 52.037 -0.018 0.000 0.638 49 A CB -0.198 18.780 19.000 -0.035 0.000 0.812 49 A HN 0.305 nan 8.150 nan 0.000 0.446 50 I N -1.471 119.082 120.570 -0.029 0.000 2.867 50 I HA 0.123 4.292 4.170 -0.001 0.000 0.265 50 I C 1.734 177.842 176.117 -0.015 0.000 1.162 50 I CA 1.380 62.665 61.300 -0.025 0.000 1.471 50 I CB -1.348 36.640 38.000 -0.020 0.000 1.123 50 I HN 0.504 nan 8.210 nan 0.000 0.440 51 G N 2.851 111.644 108.800 -0.011 0.000 2.165 51 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.226 51 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.226 51 G C 0.348 175.245 174.900 -0.006 0.000 1.035 51 G CA 0.425 45.521 45.100 -0.007 0.000 0.744 51 G HN 0.598 nan 8.290 nan 0.000 0.501 52 R N -1.745 118.751 120.500 -0.006 0.000 2.728 52 R HA 0.422 4.761 4.340 -0.001 0.000 0.274 52 R C -1.351 174.945 176.300 -0.006 0.000 1.030 52 R CA -0.796 55.301 56.100 -0.005 0.000 0.876 52 R CB 0.091 30.388 30.300 -0.004 0.000 1.259 52 R HN 0.046 nan 8.270 nan 0.000 0.468 53 N N 0.700 119.397 118.700 -0.005 0.000 2.415 53 N HA 0.041 4.780 4.740 -0.001 0.000 0.250 53 N C 0.842 176.349 175.510 -0.005 0.000 1.127 53 N CA 0.284 53.330 53.050 -0.006 0.000 0.945 53 N CB 1.231 39.715 38.487 -0.005 0.000 1.196 53 N HN 0.644 nan 8.380 nan 0.000 0.499 54 T N 0.385 114.936 114.554 -0.006 0.000 2.978 54 T HA -0.007 4.343 4.350 -0.001 0.000 0.262 54 T C 0.994 175.692 174.700 -0.002 0.000 1.063 54 T CA 0.342 62.440 62.100 -0.003 0.000 1.140 54 T CB -0.116 68.752 68.868 -0.001 0.000 0.886 54 T HN 0.544 nan 8.240 nan 0.000 0.470 55 N N 0.778 119.473 118.700 -0.008 0.000 2.776 55 N HA -0.147 4.592 4.740 -0.001 0.000 0.250 55 N C 0.906 176.412 175.510 -0.007 0.000 1.112 55 N CA 1.506 54.550 53.050 -0.009 0.000 0.733 55 N CB -1.608 36.877 38.487 -0.004 0.000 1.097 55 N HN 1.205 nan 8.380 nan 0.000 0.558 56 G N -2.760 106.034 108.800 -0.010 0.000 2.162 56 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.260 56 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.260 56 G C -0.073 174.839 174.900 0.020 0.000 0.976 56 G CA 0.494 45.591 45.100 -0.005 0.000 0.655 56 G HN 0.905 nan 8.290 nan 0.000 0.533 57 V N 1.565 121.490 119.914 0.019 0.000 2.735 57 V HA 0.828 4.947 4.120 -0.001 0.000 0.310 57 V C 0.481 176.590 176.094 0.026 0.000 1.061 57 V CA -0.377 61.941 62.300 0.029 0.000 0.913 57 V CB 1.937 33.775 31.823 0.025 0.000 1.005 57 V HN 0.736 nan 8.190 nan 0.000 0.428 58 I N 0.611 121.200 120.570 0.033 0.000 3.264 58 I HA 0.890 5.059 4.170 -0.001 0.000 0.315 58 I C 0.096 176.229 176.117 0.027 0.000 1.154 58 I CA -0.668 60.648 61.300 0.026 0.000 0.962 58 I CB 2.505 40.522 38.000 0.028 0.000 1.265 58 I HN 0.651 nan 8.210 nan 0.000 0.463 59 T N -1.529 113.038 114.554 0.022 0.000 2.897 59 T HA 0.332 4.681 4.350 -0.001 0.000 0.278 59 T C 0.740 175.456 174.700 0.027 0.000 0.981 59 T CA -0.535 61.577 62.100 0.021 0.000 0.973 59 T CB 1.780 70.657 68.868 0.015 0.000 1.092 59 T HN 0.885 nan 8.240 nan 0.000 0.543 60 K N -0.117 120.297 120.400 0.024 0.000 2.097 60 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 60 K C 1.397 178.019 176.600 0.036 0.000 1.049 60 K CA 1.632 57.936 56.287 0.028 0.000 0.933 60 K CB -0.316 32.196 32.500 0.019 0.000 0.717 60 K HN 0.576 nan 8.250 nan 0.000 0.442 61 D N 0.817 121.234 120.400 0.027 0.000 2.097 61 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 61 D C 1.684 178.005 176.300 0.035 0.000 0.984 61 D CA 1.126 55.143 54.000 0.028 0.000 0.826 61 D CB 0.022 40.831 40.800 0.016 0.000 0.973 61 D HN 0.310 nan 8.370 nan 0.000 0.460 62 E N 0.176 120.393 120.200 0.028 0.000 2.077 62 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 62 E C 2.045 178.668 176.600 0.038 0.000 0.989 62 E CA 0.969 57.383 56.400 0.023 0.000 0.800 62 E CB -0.040 29.668 29.700 0.014 0.000 0.746 62 E HN 0.196 nan 8.360 nan 0.000 0.452 63 A N 1.151 124.005 122.820 0.055 0.000 1.902 63 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 63 A C 1.904 179.579 177.584 0.152 0.000 1.181 63 A CA 1.537 53.625 52.037 0.086 0.000 0.623 63 A CB -0.384 18.661 19.000 0.075 0.000 0.818 63 A HN 0.159 nan 8.150 nan 0.000 0.443 64 E N -0.764 119.524 120.200 0.146 0.000 2.150 64 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 64 E C 2.039 178.758 176.600 0.198 0.000 0.985 64 E CA 1.222 57.754 56.400 0.220 0.000 0.814 64 E CB -0.035 29.749 29.700 0.140 0.000 0.752 64 E HN 0.663 nan 8.360 nan 0.000 0.466 65 K N 0.641 121.111 120.400 0.116 0.000 2.062 65 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 65 K C 1.972 178.631 176.600 0.098 0.000 1.051 65 K CA 0.693 57.029 56.287 0.081 0.000 0.941 65 K CB 0.060 32.581 32.500 0.036 0.000 0.719 65 K HN 0.068 nan 8.250 nan 0.000 0.440 66 L N 0.321 121.593 121.223 0.082 0.000 2.083 66 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 66 L C 2.360 179.385 176.870 0.258 0.000 1.083 66 L CA 0.855 55.721 54.840 0.044 0.000 0.752 66 L CB -0.487 41.481 42.059 -0.152 0.000 0.899 66 L HN 0.213 nan 8.230 nan 0.000 0.433 67 F N 1.428 121.477 119.950 0.166 0.000 2.102 67 F HA -0.222 4.305 4.527 -0.001 0.000 0.298 67 F C 2.454 178.452 175.800 0.330 0.000 1.105 67 F CA 1.504 59.675 58.000 0.286 0.000 1.239 67 F CB -0.512 38.647 39.000 0.264 0.000 0.991 67 F HN 0.110 nan 8.300 nan 0.000 0.474 68 N N 0.453 119.269 118.700 0.194 0.000 2.104 68 N HA -0.200 4.539 4.740 -0.001 0.000 0.190 68 N C 1.869 177.447 175.510 0.113 0.000 1.024 68 N CA 1.636 54.763 53.050 0.129 0.000 0.853 68 N CB -0.498 38.031 38.487 0.070 0.000 1.008 68 N HN 0.528 nan 8.380 nan 0.000 0.424 69 Q N 0.334 120.201 119.800 0.113 0.000 2.084 69 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 69 Q C 1.141 177.202 176.000 0.102 0.000 0.978 69 Q CA 1.066 56.922 55.803 0.088 0.000 0.844 69 Q CB 0.027 28.808 28.738 0.072 0.000 0.898 69 Q HN 0.309 nan 8.270 nan 0.000 0.426 70 D N -0.216 120.287 120.400 0.172 0.000 2.144 70 D HA -0.107 4.533 4.640 -0.001 0.000 0.200 70 D C 1.941 178.345 176.300 0.173 0.000 0.978 70 D CA 0.781 54.883 54.000 0.170 0.000 0.833 70 D CB -0.034 40.932 40.800 0.276 0.000 0.961 70 D HN 0.040 nan 8.370 nan 0.000 0.470 71 V N 0.964 120.952 119.914 0.122 0.000 2.307 71 V HA -0.226 3.894 4.120 -0.001 0.000 0.245 71 V C 2.097 178.178 176.094 -0.022 0.000 1.045 71 V CA 1.718 63.992 62.300 -0.043 0.000 1.024 71 V CB -0.422 31.080 31.823 -0.535 0.000 0.651 71 V HN 0.059 nan 8.190 nan 0.000 0.449 72 D N 0.161 120.569 120.400 0.012 0.000 2.104 72 D HA -0.170 4.470 4.640 -0.001 0.000 0.194 72 D C 2.141 178.442 176.300 0.002 0.000 0.994 72 D CA 1.657 55.667 54.000 0.017 0.000 0.830 72 D CB -0.196 40.627 40.800 0.040 0.000 0.959 72 D HN 0.383 nan 8.370 nan 0.000 0.452 73 A N 0.335 123.162 122.820 0.012 0.000 1.933 73 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 73 A C 2.325 179.895 177.584 -0.023 0.000 1.175 73 A CA 2.200 54.233 52.037 -0.007 0.000 0.628 73 A CB -0.950 18.046 19.000 -0.007 0.000 0.814 73 A HN 0.289 nan 8.150 nan 0.000 0.444 74 A N -0.433 122.384 122.820 -0.006 0.000 1.908 74 A HA -0.038 4.282 4.320 -0.001 0.000 0.218 74 A C 2.227 179.776 177.584 -0.057 0.000 1.181 74 A CA 1.902 53.933 52.037 -0.009 0.000 0.627 74 A CB -0.993 18.050 19.000 0.072 0.000 0.818 74 A HN 0.428 nan 8.150 nan 0.000 0.445 75 V N -0.174 119.698 119.914 -0.070 0.000 2.343 75 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 75 V C 2.612 178.606 176.094 -0.166 0.000 1.051 75 V CA 2.281 64.495 62.300 -0.144 0.000 1.036 75 V CB -0.829 30.934 31.823 -0.100 0.000 0.654 75 V HN 0.515 nan 8.190 nan 0.000 0.451 76 R N 0.060 120.503 120.500 -0.096 0.000 2.115 76 R HA -0.059 4.281 4.340 -0.001 0.000 0.230 76 R C 2.476 178.726 176.300 -0.084 0.000 1.111 76 R CA 1.197 57.247 56.100 -0.082 0.000 0.976 76 R CB -0.721 29.551 30.300 -0.047 0.000 0.870 76 R HN 0.604 nan 8.270 nan 0.000 0.445 77 G N 1.187 109.940 108.800 -0.077 0.000 2.440 77 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 77 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 77 G C 1.412 176.259 174.900 -0.087 0.000 1.154 77 G CA 0.627 45.686 45.100 -0.069 0.000 0.767 77 G HN 0.171 nan 8.290 nan 0.000 0.552 78 I N 0.384 120.874 120.570 -0.134 0.000 2.179 78 I HA -0.131 4.039 4.170 -0.001 0.000 0.242 78 I C 2.573 178.583 176.117 -0.178 0.000 1.088 78 I CA 0.824 62.016 61.300 -0.179 0.000 1.357 78 I CB -0.140 37.661 38.000 -0.332 0.000 1.051 78 I HN 0.120 nan 8.210 nan 0.000 0.409 79 L N -0.197 120.906 121.223 -0.200 0.000 2.291 79 L HA -0.097 4.242 4.340 -0.001 0.000 0.214 79 L C 2.405 179.232 176.870 -0.072 0.000 1.120 79 L CA 0.908 55.664 54.840 -0.140 0.000 0.799 79 L CB -0.481 41.497 42.059 -0.135 0.000 0.925 79 L HN 0.149 nan 8.230 nan 0.000 0.446 80 R N -0.557 119.903 120.500 -0.066 0.000 2.254 80 R HA 0.061 4.400 4.340 -0.001 0.000 0.195 80 R C 0.651 176.932 176.300 -0.031 0.000 0.957 80 R CA -0.103 55.973 56.100 -0.040 0.000 1.024 80 R CB 0.066 30.344 30.300 -0.037 0.000 0.952 80 R HN 0.209 nan 8.270 nan 0.000 0.484 81 N N 0.821 119.499 118.700 -0.036 0.000 2.422 81 N HA 0.070 4.809 4.740 -0.001 0.000 0.264 81 N C 0.480 175.985 175.510 -0.008 0.000 1.063 81 N CA 0.074 53.111 53.050 -0.021 0.000 0.959 81 N CB 1.695 40.168 38.487 -0.024 0.000 1.087 81 N HN 0.040 nan 8.380 nan 0.000 0.483 82 A N 4.276 127.095 122.820 -0.003 0.000 2.024 82 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 82 A C 1.853 179.444 177.584 0.012 0.000 1.164 82 A CA 1.544 53.584 52.037 0.005 0.000 0.643 82 A CB 0.007 19.009 19.000 0.004 0.000 0.806 82 A HN 0.694 nan 8.150 nan 0.000 0.451 83 K N -0.895 119.512 120.400 0.012 0.000 2.284 83 K HA 0.315 4.635 4.320 -0.001 0.000 0.198 83 K C 1.646 178.264 176.600 0.029 0.000 1.048 83 K CA 0.403 56.701 56.287 0.020 0.000 0.987 83 K CB -0.084 32.428 32.500 0.020 0.000 0.800 83 K HN 0.462 nan 8.250 nan 0.000 0.486 84 L N 0.398 121.635 121.223 0.024 0.000 2.102 84 L HA 0.003 4.342 4.340 -0.001 0.000 0.202 84 L C 2.337 179.248 176.870 0.068 0.000 1.076 84 L CA 0.915 55.778 54.840 0.039 0.000 0.761 84 L CB -0.327 41.737 42.059 0.008 0.000 0.921 84 L HN 0.075 nan 8.230 nan 0.000 0.444 85 K N 0.477 120.900 120.400 0.038 0.000 2.059 85 K HA -0.209 4.111 4.320 -0.001 0.000 0.212 85 K C -0.559 176.113 176.600 0.120 0.000 1.050 85 K CA 1.991 58.314 56.287 0.061 0.000 0.927 85 K CB -0.825 31.690 32.500 0.025 0.000 0.714 85 K HN 0.194 nan 8.250 nan 0.000 0.447 86 P HA -0.099 nan 4.420 nan 0.000 0.218 86 P C 1.341 178.700 177.300 0.098 0.000 1.149 86 P CA 0.892 64.040 63.100 0.080 0.000 0.817 86 P CB 0.071 31.800 31.700 0.049 0.000 0.785 87 V N -1.298 118.683 119.914 0.112 0.000 2.323 87 V HA -0.239 3.881 4.120 -0.001 0.000 0.244 87 V C 2.387 178.572 176.094 0.151 0.000 1.041 87 V CA 1.518 63.886 62.300 0.112 0.000 1.025 87 V CB -1.511 30.373 31.823 0.101 0.000 0.656 87 V HN 0.000 nan 8.190 nan 0.000 0.451 88 Y N 1.431 121.764 120.300 0.056 0.000 2.165 88 Y HA -0.268 4.281 4.550 -0.002 0.000 0.286 88 Y C 2.340 178.272 175.900 0.053 0.000 1.155 88 Y CA 2.102 60.237 58.100 0.059 0.000 1.164 88 Y CB -0.205 38.279 38.460 0.040 0.000 0.978 88 Y HN 0.282 nan 8.280 nan 0.000 0.513 89 D N -0.949 119.574 120.400 0.205 0.000 2.219 89 D HA -0.137 4.503 4.640 -0.001 0.000 0.205 89 D C 2.330 178.649 176.300 0.033 0.000 0.970 89 D CA 1.479 55.546 54.000 0.111 0.000 0.851 89 D CB -0.305 40.572 40.800 0.129 0.000 0.943 89 D HN 0.485 nan 8.370 nan 0.000 0.488 90 S N -0.713 115.014 115.700 0.045 0.000 2.522 90 S HA 0.035 4.505 4.470 -0.001 0.000 0.227 90 S C 1.013 175.644 174.600 0.051 0.000 0.986 90 S CA -0.082 58.145 58.200 0.045 0.000 0.929 90 S CB -0.068 63.166 63.200 0.057 0.000 0.769 90 S HN 0.076 nan 8.310 nan 0.000 0.529 91 L N 2.719 123.942 121.223 0.001 0.000 2.416 91 L HA 0.401 4.740 4.340 -0.001 0.000 0.262 91 L C 0.558 177.379 176.870 -0.082 0.000 1.093 91 L CA -0.996 53.844 54.840 0.002 0.000 0.801 91 L CB 0.571 42.602 42.059 -0.047 0.000 1.191 91 L HN 0.357 nan 8.230 nan 0.000 0.459 92 D N 0.839 121.193 120.400 -0.077 0.000 2.398 92 D HA 0.096 4.735 4.640 -0.001 0.000 0.247 92 D C 0.815 177.016 176.300 -0.165 0.000 1.227 92 D CA -0.102 53.833 54.000 -0.108 0.000 0.980 92 D CB 1.298 42.032 40.800 -0.111 0.000 1.106 92 D HN 0.569 nan 8.370 nan 0.000 0.493 93 A N 0.616 123.357 122.820 -0.131 0.000 1.917 93 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 93 A C 2.397 179.880 177.584 -0.169 0.000 1.182 93 A CA 2.167 54.135 52.037 -0.114 0.000 0.633 93 A CB -1.053 17.930 19.000 -0.029 0.000 0.819 93 A HN 0.460 nan 8.150 nan 0.000 0.448 94 V N -0.126 119.614 119.914 -0.291 0.000 2.237 94 V HA -0.285 3.834 4.120 -0.001 0.000 0.245 94 V C 2.576 178.346 176.094 -0.541 0.000 1.046 94 V CA 2.290 64.247 62.300 -0.573 0.000 1.007 94 V CB -0.920 30.420 31.823 -0.804 0.000 0.638 94 V HN 0.534 nan 8.190 nan 0.000 0.445 95 R N -0.359 119.889 120.500 -0.419 0.000 2.120 95 R HA -0.109 4.230 4.340 -0.001 0.000 0.234 95 R C 2.530 178.688 176.300 -0.236 0.000 1.123 95 R CA 1.208 57.104 56.100 -0.341 0.000 0.975 95 R CB -0.340 29.847 30.300 -0.188 0.000 0.866 95 R HN 0.478 nan 8.270 nan 0.000 0.446 96 R N 0.249 120.610 120.500 -0.231 0.000 2.096 96 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 96 R C 2.313 178.574 176.300 -0.066 0.000 1.127 96 R CA 1.328 57.293 56.100 -0.225 0.000 0.968 96 R CB -0.273 29.760 30.300 -0.444 0.000 0.861 96 R HN 0.202 nan 8.270 nan 0.000 0.440 97 A N 1.036 123.781 122.820 -0.125 0.000 1.902 97 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 97 A C 2.331 179.824 177.584 -0.152 0.000 1.181 97 A CA 1.708 53.707 52.037 -0.063 0.000 0.623 97 A CB -0.610 18.415 19.000 0.041 0.000 0.818 97 A HN 0.407 nan 8.150 nan 0.000 0.443 98 A N -0.650 121.955 122.820 -0.360 0.000 1.933 98 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 98 A C 2.130 179.522 177.584 -0.320 0.000 1.175 98 A CA 1.671 53.380 52.037 -0.547 0.000 0.628 98 A CB -0.547 17.676 19.000 -1.295 0.000 0.814 98 A HN 0.673 nan 8.150 nan 0.000 0.444 99 L N -0.139 121.036 121.223 -0.080 0.000 2.056 99 L HA -0.057 4.283 4.340 -0.001 0.000 0.207 99 L C 2.184 179.120 176.870 0.110 0.000 1.078 99 L CA 1.588 56.550 54.840 0.203 0.000 0.749 99 L CB -0.346 41.915 42.059 0.337 0.000 0.901 99 L HN 0.422 nan 8.230 nan 0.000 0.433 100 I N -0.177 120.451 120.570 0.097 0.000 2.226 100 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 100 I C 2.383 178.537 176.117 0.062 0.000 1.100 100 I CA 1.375 62.720 61.300 0.074 0.000 1.374 100 I CB -0.655 37.378 38.000 0.055 0.000 1.057 100 I HN 0.445 nan 8.210 nan 0.000 0.413 101 N N 1.441 120.152 118.700 0.018 0.000 2.061 101 N HA -0.214 4.526 4.740 -0.001 0.000 0.193 101 N C 1.940 177.508 175.510 0.097 0.000 1.030 101 N CA 1.906 54.980 53.050 0.040 0.000 0.856 101 N CB -0.132 38.368 38.487 0.022 0.000 1.023 101 N HN 0.292 nan 8.380 nan 0.000 0.424 102 M N -0.141 119.471 119.600 0.020 0.000 2.159 102 M HA -0.112 4.367 4.480 -0.001 0.000 0.263 102 M C 2.179 178.437 176.300 -0.071 0.000 1.063 102 M CA 0.957 56.191 55.300 -0.110 0.000 1.110 102 M CB -0.088 32.311 32.600 -0.335 0.000 1.374 102 M HN -0.056 nan 8.290 nan 0.000 0.411 103 V N -0.208 119.701 119.914 -0.008 0.000 2.427 103 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 103 V C 2.118 178.254 176.094 0.070 0.000 1.051 103 V CA 1.666 63.966 62.300 0.000 0.000 1.048 103 V CB -0.810 31.014 31.823 0.001 0.000 0.666 103 V HN 0.375 nan 8.190 nan 0.000 0.456 104 F N 0.808 120.747 119.950 -0.019 0.000 2.171 104 F HA -0.202 4.324 4.527 -0.001 0.000 0.300 104 F C 2.499 178.319 175.800 0.033 0.000 1.090 104 F CA 2.252 60.262 58.000 0.017 0.000 1.293 104 F CB -0.222 38.806 39.000 0.046 0.000 1.013 104 F HN 0.138 nan 8.300 nan 0.000 0.486 105 Q N -0.048 119.950 119.800 0.331 0.000 2.083 105 Q HA -0.130 4.209 4.340 -0.001 0.000 0.198 105 Q C 1.734 177.795 176.000 0.102 0.000 0.969 105 Q CA 1.899 57.852 55.803 0.248 0.000 0.838 105 Q CB -0.005 28.893 28.738 0.266 0.000 0.900 105 Q HN 0.592 nan 8.270 nan 0.000 0.436 106 M N -2.284 117.328 119.600 0.021 0.000 2.306 106 M HA 0.424 4.903 4.480 -0.001 0.000 0.292 106 M C 0.449 176.734 176.300 -0.025 0.000 1.018 106 M CA 0.297 55.594 55.300 -0.005 0.000 1.007 106 M CB 1.462 34.039 32.600 -0.038 0.000 1.510 106 M HN 0.084 nan 8.290 nan 0.000 0.537 107 G N 2.810 111.584 108.800 -0.043 0.000 2.716 107 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.686 107 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.686 107 G C 0.144 175.018 174.900 -0.043 0.000 1.337 107 G CA 0.118 45.189 45.100 -0.049 0.000 0.829 107 G HN 0.709 nan 8.290 nan 0.000 0.599 108 E N -0.165 120.011 120.200 -0.041 0.000 2.085 108 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 108 E C 2.178 178.767 176.600 -0.018 0.000 0.994 108 E CA 2.225 58.605 56.400 -0.034 0.000 0.801 108 E CB -0.357 29.321 29.700 -0.037 0.000 0.743 108 E HN 0.591 nan 8.360 nan 0.000 0.453 109 T N 0.202 114.749 114.554 -0.011 0.000 2.777 109 T HA -0.062 4.288 4.350 -0.001 0.000 0.266 109 T C 1.773 176.493 174.700 0.033 0.000 1.040 109 T CA 1.220 63.325 62.100 0.008 0.000 1.141 109 T CB -0.581 68.289 68.868 0.004 0.000 0.868 109 T HN 0.469 nan 8.240 nan 0.000 0.444 110 G N 1.250 110.069 108.800 0.031 0.000 2.433 110 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.216 110 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.216 110 G C 1.703 176.673 174.900 0.116 0.000 1.186 110 G CA 0.933 46.081 45.100 0.081 0.000 0.779 110 G HN 0.435 nan 8.290 nan 0.000 0.543 111 V N 1.745 121.644 119.914 -0.026 0.000 2.343 111 V HA -0.120 3.999 4.120 -0.001 0.000 0.247 111 V C 3.316 179.436 176.094 0.043 0.000 1.051 111 V CA 1.872 64.098 62.300 -0.124 0.000 1.036 111 V CB -0.976 30.722 31.823 -0.208 0.000 0.654 111 V HN 0.461 nan 8.190 nan 0.000 0.451 112 A N 0.670 123.517 122.820 0.044 0.000 2.131 112 A HA -0.085 4.235 4.320 -0.001 0.000 0.220 112 A C 2.249 179.894 177.584 0.100 0.000 1.158 112 A CA 1.654 53.726 52.037 0.058 0.000 0.665 112 A CB -0.920 18.097 19.000 0.028 0.000 0.795 112 A HN 0.574 nan 8.150 nan 0.000 0.460 113 G N -2.041 106.850 108.800 0.152 0.000 2.650 113 G HA2 0.100 4.059 3.960 -0.001 0.000 0.214 113 G HA3 0.100 4.059 3.960 -0.001 0.000 0.214 113 G C 0.412 175.381 174.900 0.114 0.000 1.136 113 G CA -0.014 45.158 45.100 0.120 0.000 0.789 113 G HN 0.378 nan 8.290 nan 0.000 0.536 114 F N 2.208 122.141 119.950 -0.029 0.000 2.859 114 F HA 0.217 4.743 4.527 -0.002 0.000 0.315 114 F C 2.053 177.834 175.800 -0.032 0.000 1.207 114 F CA -0.385 57.597 58.000 -0.031 0.000 1.370 114 F CB -0.574 38.392 39.000 -0.056 0.000 1.314 114 F HN -0.065 nan 8.300 nan 0.000 0.555 115 T N -0.441 114.159 114.554 0.076 0.000 2.653 115 T HA -0.259 4.091 4.350 -0.001 0.000 0.268 115 T C 2.066 176.781 174.700 0.025 0.000 1.035 115 T CA 1.844 63.968 62.100 0.041 0.000 1.154 115 T CB -0.087 68.787 68.868 0.010 0.000 0.862 115 T HN 0.344 nan 8.240 nan 0.000 0.441 116 N N 0.949 119.653 118.700 0.007 0.000 2.120 116 N HA -0.034 4.706 4.740 -0.001 0.000 0.188 116 N C 2.197 177.712 175.510 0.009 0.000 1.024 116 N CA 1.091 54.139 53.050 -0.003 0.000 0.852 116 N CB -0.552 37.922 38.487 -0.021 0.000 1.003 116 N HN 0.278 nan 8.380 nan 0.000 0.424 117 S N 1.229 116.959 115.700 0.050 0.000 2.383 117 S HA 0.069 4.538 4.470 -0.001 0.000 0.227 117 S C 2.141 176.734 174.600 -0.011 0.000 1.026 117 S CA 0.456 58.685 58.200 0.048 0.000 0.981 117 S CB -0.148 63.153 63.200 0.168 0.000 0.818 117 S HN 0.237 nan 8.310 nan 0.000 0.472 118 L N 1.235 122.467 121.223 0.015 0.000 2.017 118 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 118 L C 2.769 179.627 176.870 -0.021 0.000 1.073 118 L CA 1.518 56.353 54.840 -0.009 0.000 0.745 118 L CB -0.551 41.523 42.059 0.025 0.000 0.894 118 L HN 0.306 nan 8.230 nan 0.000 0.432 119 R N 0.816 121.307 120.500 -0.016 0.000 2.096 119 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 119 R C 2.284 178.547 176.300 -0.061 0.000 1.127 119 R CA 1.371 57.452 56.100 -0.031 0.000 0.968 119 R CB -0.275 30.010 30.300 -0.025 0.000 0.861 119 R HN 0.310 nan 8.270 nan 0.000 0.440 120 L N 0.718 121.902 121.223 -0.066 0.000 2.046 120 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 120 L C 2.517 179.301 176.870 -0.142 0.000 1.077 120 L CA 1.186 55.967 54.840 -0.099 0.000 0.747 120 L CB -0.355 41.661 42.059 -0.072 0.000 0.896 120 L HN 0.247 nan 8.230 nan 0.000 0.432 121 L N -0.822 120.344 121.223 -0.094 0.000 2.056 121 L HA -0.243 4.097 4.340 -0.001 0.000 0.207 121 L C 2.673 179.503 176.870 -0.068 0.000 1.078 121 L CA 1.233 56.054 54.840 -0.031 0.000 0.749 121 L CB -0.492 41.544 42.059 -0.039 0.000 0.901 121 L HN 0.340 nan 8.230 nan 0.000 0.433 122 Q N 0.023 119.793 119.800 -0.051 0.000 2.181 122 Q HA -0.258 4.081 4.340 -0.001 0.000 0.205 122 Q C 2.011 177.942 176.000 -0.115 0.000 0.980 122 Q CA 1.531 57.308 55.803 -0.043 0.000 0.862 122 Q CB 0.081 28.805 28.738 -0.022 0.000 0.905 122 Q HN 0.534 nan 8.270 nan 0.000 0.429 123 Q N -0.433 119.259 119.800 -0.179 0.000 2.444 123 Q HA 0.013 4.353 4.340 -0.001 0.000 0.206 123 Q C -0.274 175.497 176.000 -0.382 0.000 0.948 123 Q CA 0.294 55.966 55.803 -0.218 0.000 0.946 123 Q CB 0.474 29.105 28.738 -0.178 0.000 1.027 123 Q HN 0.223 nan 8.270 nan 0.000 0.513 124 K N -0.070 119.927 120.400 -0.671 0.000 3.291 124 K HA -0.182 4.137 4.320 -0.001 0.000 0.290 124 K C -0.585 175.145 176.600 -1.450 0.000 1.235 124 K CA 0.457 55.889 56.287 -1.426 0.000 0.848 124 K CB -1.162 30.854 32.500 -0.806 0.000 1.295 124 K HN 0.201 nan 8.250 nan 0.000 0.497 125 R N 0.427 120.416 120.500 -0.852 0.000 3.657 125 R HA 0.092 4.432 4.340 -0.001 0.000 0.220 125 R C 0.736 176.872 176.300 -0.274 0.000 1.548 125 R CA -0.295 55.521 56.100 -0.475 0.000 1.465 125 R CB -0.281 29.865 30.300 -0.257 0.000 1.330 125 R HN 0.269 nan 8.270 nan 0.000 0.707 126 W N 0.591 121.888 121.300 -0.005 0.000 2.317 126 W HA -0.221 4.439 4.660 0.000 0.000 0.318 126 W C 1.255 177.781 176.519 0.012 0.000 1.227 126 W CA 0.519 57.869 57.345 0.009 0.000 1.269 126 W CB -0.128 29.349 29.460 0.027 0.000 1.155 126 W HN 0.340 nan 8.180 nan 0.000 0.484 127 D N 0.259 120.787 120.400 0.213 0.000 2.117 127 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 127 D C 1.798 178.142 176.300 0.073 0.000 0.987 127 D CA 1.648 55.723 54.000 0.125 0.000 0.829 127 D CB -0.602 40.249 40.800 0.086 0.000 0.961 127 D HN 0.331 nan 8.370 nan 0.000 0.460 128 E N 0.651 120.871 120.200 0.033 0.000 2.072 128 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 128 E C 2.128 178.738 176.600 0.017 0.000 0.985 128 E CA 0.984 57.388 56.400 0.007 0.000 0.801 128 E CB -0.108 29.576 29.700 -0.027 0.000 0.750 128 E HN 0.214 nan 8.360 nan 0.000 0.452 129 A N 1.679 124.516 122.820 0.029 0.000 1.908 129 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 129 A C 2.421 180.043 177.584 0.062 0.000 1.181 129 A CA 1.804 53.859 52.037 0.029 0.000 0.627 129 A CB -0.709 18.310 19.000 0.032 0.000 0.818 129 A HN 0.299 nan 8.150 nan 0.000 0.445 130 A N -0.776 122.105 122.820 0.101 0.000 1.930 130 A HA 0.045 4.364 4.320 -0.001 0.000 0.217 130 A C 2.235 179.849 177.584 0.050 0.000 1.175 130 A CA 1.681 53.785 52.037 0.113 0.000 0.627 130 A CB -0.825 18.255 19.000 0.134 0.000 0.815 130 A HN 0.364 nan 8.150 nan 0.000 0.443 131 V N 0.991 120.920 119.914 0.024 0.000 2.307 131 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 131 V C 2.500 178.582 176.094 -0.021 0.000 1.045 131 V CA 2.125 64.414 62.300 -0.017 0.000 1.024 131 V CB -0.883 30.932 31.823 -0.012 0.000 0.651 131 V HN 0.736 nan 8.190 nan 0.000 0.449 132 N N 0.176 118.882 118.700 0.011 0.000 2.120 132 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 132 N C 1.894 177.452 175.510 0.079 0.000 1.024 132 N CA 1.478 54.541 53.050 0.022 0.000 0.852 132 N CB -0.103 38.399 38.487 0.026 0.000 1.003 132 N HN 0.413 nan 8.380 nan 0.000 0.424 133 L N 0.735 122.048 121.223 0.150 0.000 2.191 133 L HA -0.117 4.223 4.340 -0.001 0.000 0.212 133 L C 2.437 179.492 176.870 0.309 0.000 1.103 133 L CA 0.973 56.026 54.840 0.354 0.000 0.769 133 L CB -0.280 42.023 42.059 0.408 0.000 0.908 133 L HN 0.200 nan 8.230 nan 0.000 0.438 134 A N -0.377 122.438 122.820 -0.007 0.000 2.067 134 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 134 A C 1.262 178.699 177.584 -0.244 0.000 1.156 134 A CA 0.608 52.397 52.037 -0.413 0.000 0.683 134 A CB -0.177 18.383 19.000 -0.733 0.000 0.808 134 A HN 0.267 nan 8.150 nan 0.000 0.455 135 K N 1.855 122.218 120.400 -0.063 0.000 2.307 135 K HA 0.272 4.591 4.320 -0.001 0.000 0.240 135 K C -0.611 176.016 176.600 0.047 0.000 1.214 135 K CA 0.250 56.529 56.287 -0.013 0.000 1.149 135 K CB -0.136 32.347 32.500 -0.027 0.000 1.668 135 K HN 0.477 nan 8.250 nan 0.000 0.314 136 S N -0.951 114.838 115.700 0.148 0.000 2.565 136 S HA 0.280 4.749 4.470 -0.001 0.000 0.269 136 S C 0.536 175.292 174.600 0.261 0.000 1.153 136 S CA -1.204 57.106 58.200 0.183 0.000 0.835 136 S CB 1.905 65.339 63.200 0.390 0.000 1.122 136 S HN 0.505 nan 8.310 nan 0.000 0.462 137 R N -0.090 120.543 120.500 0.222 0.000 2.091 137 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 137 R C 1.899 178.378 176.300 0.300 0.000 1.136 137 R CA 2.178 58.406 56.100 0.213 0.000 0.959 137 R CB -0.551 29.858 30.300 0.180 0.000 0.856 137 R HN 0.784 nan 8.270 nan 0.000 0.437 138 W N 0.696 122.128 121.300 0.220 0.000 2.290 138 W HA -0.343 4.317 4.660 0.000 0.000 0.323 138 W C 1.934 178.591 176.519 0.230 0.000 1.260 138 W CA 2.178 59.671 57.345 0.247 0.000 1.266 138 W CB -1.047 28.635 29.460 0.369 0.000 1.149 138 W HN 0.265 nan 8.180 nan 0.000 0.482 139 Y N 1.365 121.664 120.300 -0.002 0.000 2.314 139 Y HA -0.135 4.414 4.550 -0.001 0.000 0.293 139 Y C 2.047 177.856 175.900 -0.153 0.000 1.129 139 Y CA 2.531 60.447 58.100 -0.307 0.000 1.201 139 Y CB -0.873 37.502 38.460 -0.142 0.000 0.999 139 Y HN 0.030 nan 8.280 nan 0.000 0.541 140 N N -0.556 118.177 118.700 0.054 0.000 2.331 140 N HA -0.144 4.596 4.740 -0.001 0.000 0.180 140 N C 1.574 177.029 175.510 -0.092 0.000 1.019 140 N CA 1.121 54.151 53.050 -0.034 0.000 0.881 140 N CB 0.006 38.541 38.487 0.081 0.000 0.972 140 N HN 0.376 nan 8.380 nan 0.000 0.435 141 Q N -0.514 119.257 119.800 -0.049 0.000 2.165 141 Q HA 0.066 4.406 4.340 -0.001 0.000 0.197 141 Q C 0.489 176.435 176.000 -0.090 0.000 0.952 141 Q CA 1.045 56.826 55.803 -0.037 0.000 0.848 141 Q CB 0.100 28.861 28.738 0.037 0.000 0.931 141 Q HN 0.399 nan 8.270 nan 0.000 0.470 142 T N -1.573 112.890 114.554 -0.152 0.000 3.410 142 T HA 0.308 4.657 4.350 -0.001 0.000 0.328 142 T C -2.375 172.106 174.700 -0.366 0.000 1.567 142 T CA -1.675 60.316 62.100 -0.182 0.000 1.626 142 T CB 1.363 70.192 68.868 -0.064 0.000 0.939 142 T HN -0.132 nan 8.240 nan 0.000 0.656 143 P HA -0.080 nan 4.420 nan 0.000 0.216 143 P C 1.331 178.368 177.300 -0.438 0.000 1.153 143 P CA 1.072 63.772 63.100 -0.666 0.000 0.848 143 P CB 0.197 31.537 31.700 -0.602 0.000 0.787 144 N N -0.231 118.308 118.700 -0.269 0.000 2.142 144 N HA -0.131 4.609 4.740 -0.001 0.000 0.186 144 N C 2.016 177.430 175.510 -0.160 0.000 1.023 144 N CA 0.886 53.825 53.050 -0.184 0.000 0.852 144 N CB -0.582 37.826 38.487 -0.132 0.000 0.998 144 N HN 0.202 nan 8.380 nan 0.000 0.424 145 R N 1.066 121.481 120.500 -0.141 0.000 2.062 145 R HA 0.004 4.343 4.340 -0.001 0.000 0.231 145 R C 2.135 178.387 176.300 -0.081 0.000 1.136 145 R CA 1.376 57.441 56.100 -0.058 0.000 0.948 145 R CB -0.261 30.057 30.300 0.031 0.000 0.845 145 R HN 0.127 nan 8.270 nan 0.000 0.430 146 A N 1.607 124.234 122.820 -0.321 0.000 1.917 146 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 146 A C 2.013 179.499 177.584 -0.163 0.000 1.182 146 A CA 1.900 53.580 52.037 -0.596 0.000 0.633 146 A CB -0.477 17.781 19.000 -1.237 0.000 0.819 146 A HN 0.410 nan 8.150 nan 0.000 0.448 147 K N -0.616 119.728 120.400 -0.095 0.000 2.074 147 K HA -0.195 4.125 4.320 -0.001 0.000 0.209 147 K C 2.260 178.870 176.600 0.016 0.000 1.048 147 K CA 1.701 58.004 56.287 0.028 0.000 0.926 147 K CB -0.253 32.246 32.500 -0.001 0.000 0.713 147 K HN 0.481 nan 8.250 nan 0.000 0.444 148 R N 0.497 120.968 120.500 -0.049 0.000 2.075 148 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 148 R C 2.384 178.751 176.300 0.111 0.000 1.126 148 R CA 1.131 57.172 56.100 -0.098 0.000 0.963 148 R CB -0.485 29.558 30.300 -0.427 0.000 0.858 148 R HN 0.003 nan 8.270 nan 0.000 0.435 149 V N 1.587 121.624 119.914 0.204 0.000 2.358 149 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 149 V C 2.284 178.510 176.094 0.219 0.000 1.047 149 V CA 1.618 64.062 62.300 0.241 0.000 1.035 149 V CB -0.366 31.712 31.823 0.424 0.000 0.658 149 V HN 0.256 nan 8.190 nan 0.000 0.452 150 I N 0.033 120.800 120.570 0.328 0.000 2.264 150 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 150 I C 2.452 178.711 176.117 0.237 0.000 1.111 150 I CA 1.830 63.352 61.300 0.371 0.000 1.382 150 I CB -0.524 37.644 38.000 0.280 0.000 1.060 150 I HN 0.312 nan 8.210 nan 0.000 0.418 151 T N -0.317 114.316 114.554 0.131 0.000 2.951 151 T HA -0.114 4.236 4.350 -0.001 0.000 0.268 151 T C 1.871 176.583 174.700 0.020 0.000 1.073 151 T CA 1.646 63.789 62.100 0.071 0.000 1.134 151 T CB -0.187 68.703 68.868 0.038 0.000 0.884 151 T HN 0.367 nan 8.240 nan 0.000 0.479 152 T N 1.620 116.173 114.554 -0.001 0.000 2.777 152 T HA -0.007 4.343 4.350 -0.001 0.000 0.266 152 T C 1.494 176.062 174.700 -0.221 0.000 1.040 152 T CA 0.931 62.934 62.100 -0.161 0.000 1.141 152 T CB -0.397 68.343 68.868 -0.213 0.000 0.868 152 T HN 0.271 nan 8.240 nan 0.000 0.444 153 F N 1.253 121.145 119.950 -0.096 0.000 2.186 153 F HA 0.127 4.654 4.527 -0.000 0.000 0.299 153 F C 2.553 178.214 175.800 -0.232 0.000 1.090 153 F CA 0.567 58.476 58.000 -0.152 0.000 1.307 153 F CB -0.357 38.661 39.000 0.030 0.000 1.019 153 F HN -0.028 nan 8.300 nan 0.000 0.489 154 R N -0.071 120.502 120.500 0.123 0.000 2.075 154 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 154 R C 2.101 178.339 176.300 -0.103 0.000 1.126 154 R CA 1.982 58.127 56.100 0.075 0.000 0.963 154 R CB -0.341 30.034 30.300 0.124 0.000 0.858 154 R HN 0.404 nan 8.270 nan 0.000 0.435 155 T N -4.451 110.014 114.554 -0.147 0.000 3.037 155 T HA 0.184 4.533 4.350 -0.001 0.000 0.252 155 T C 1.294 175.817 174.700 -0.294 0.000 1.073 155 T CA 0.560 62.552 62.100 -0.180 0.000 1.091 155 T CB 0.620 69.427 68.868 -0.100 0.000 0.935 155 T HN 0.373 nan 8.240 nan 0.000 0.488 156 G N 1.758 110.320 108.800 -0.397 0.000 2.153 156 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.252 156 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.252 156 G C 0.240 174.905 174.900 -0.393 0.000 0.994 156 G CA 0.832 45.666 45.100 -0.442 0.000 0.698 156 G HN 1.266 nan 8.290 nan 0.000 0.521 157 T N -4.554 109.791 114.554 -0.348 0.000 2.888 157 T HA 0.589 4.939 4.350 -0.001 0.000 0.288 157 T C 0.440 174.942 174.700 -0.330 0.000 1.063 157 T CA -0.461 61.461 62.100 -0.297 0.000 1.010 157 T CB 1.376 70.182 68.868 -0.103 0.000 1.214 157 T HN 0.296 nan 8.240 nan 0.000 0.533 158 W N 0.218 121.516 121.300 -0.003 0.000 3.388 158 W HA 0.238 4.897 4.660 -0.000 0.000 0.324 158 W C 0.969 177.551 176.519 0.104 0.000 1.250 158 W CA -0.578 56.798 57.345 0.052 0.000 1.809 158 W CB 0.093 29.564 29.460 0.018 0.000 1.083 158 W HN 0.730 nan 8.180 nan 0.000 0.685 159 D N 0.909 121.439 120.400 0.217 0.000 2.172 159 D HA -0.234 4.405 4.640 -0.001 0.000 0.196 159 D C 2.190 178.565 176.300 0.125 0.000 0.999 159 D CA 1.774 55.862 54.000 0.146 0.000 0.856 159 D CB -0.544 40.297 40.800 0.069 0.000 0.934 159 D HN 0.213 nan 8.370 nan 0.000 0.453 160 A N -0.665 122.229 122.820 0.124 0.000 2.119 160 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 160 A C 1.277 178.749 177.584 -0.187 0.000 1.153 160 A CA 0.733 52.740 52.037 -0.048 0.000 0.692 160 A CB -0.470 18.467 19.000 -0.106 0.000 0.799 160 A HN 0.275 nan 8.150 nan 0.000 0.458 161 Y N -0.286 120.081 120.300 0.111 0.000 2.467 161 Y HA 0.244 4.793 4.550 -0.001 0.000 0.250 161 Y C 0.946 176.875 175.900 0.048 0.000 1.155 161 Y CA -0.098 58.055 58.100 0.088 0.000 1.249 161 Y CB 0.364 38.906 38.460 0.137 0.000 1.146 161 Y HN 0.125 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.496 120.400 0.160 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 32.559 32.500 0.098 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543