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 3hph_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVENIPLAEE EHNKWHQDAV SLHLEFGIPR TAAEDIVQQC DVCQXXXXXX DATA SEQUENCE XXXXSNKRGI DHWQVDYTHY EDKIILVWVE TNSGLIYAER VKGETGQEFR DATA SEQUENCE VQTMKWYAMF APKSLQSDNG PAFVAESTQL LMKYLGIEHT TGXXXXXQSQ DATA SEQUENCE ALVERTHQTL KNTLEKLIPM FNAFESALAG TLITLNIKRK GGLGTSPMDI DATA SEQUENCE FIFNKEQQRI QQQSK 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 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 V N -0.330 119.612 119.914 0.046 0.000 3.620 2 V HA 0.632 4.771 4.120 0.033 0.000 0.286 2 V C 0.986 177.092 176.094 0.021 0.000 1.288 2 V CA 2.155 64.476 62.300 0.035 0.000 1.178 2 V CB -1.402 30.434 31.823 0.022 0.000 0.986 2 V HN 1.908 nan 8.190 nan 0.000 0.431 3 E N -0.043 120.172 120.200 0.024 0.000 2.609 3 E HA 0.276 4.646 4.350 0.033 0.000 0.208 3 E C 0.782 177.393 176.600 0.018 0.000 1.013 3 E CA 0.294 56.703 56.400 0.015 0.000 1.093 3 E CB -0.122 29.587 29.700 0.013 0.000 1.129 3 E HN 0.640 nan 8.360 nan 0.000 0.450 4 N N -0.577 118.139 118.700 0.027 0.000 2.170 4 N HA 0.241 5.001 4.740 0.033 0.000 0.222 4 N C 1.199 176.699 175.510 -0.017 0.000 1.218 4 N CA -0.139 52.930 53.050 0.032 0.000 0.889 4 N CB 0.041 38.584 38.487 0.094 0.000 1.083 4 N HN 0.431 nan 8.380 nan 0.000 0.520 5 I N 1.747 122.301 120.570 -0.026 0.000 2.163 5 I HA -0.172 4.018 4.170 0.033 0.000 0.243 5 I C -0.631 175.423 176.117 -0.105 0.000 1.085 5 I CA 1.267 62.530 61.300 -0.062 0.000 1.347 5 I CB -1.201 36.775 38.000 -0.039 0.000 1.044 5 I HN 0.115 nan 8.210 nan 0.000 0.408 6 P HA -0.221 nan 4.420 nan 0.000 0.216 6 P C 1.940 179.165 177.300 -0.125 0.000 1.153 6 P CA 1.520 64.571 63.100 -0.082 0.000 0.858 6 P CB -0.090 31.580 31.700 -0.050 0.000 0.789 7 L N -0.052 121.083 121.223 -0.147 0.000 2.046 7 L HA -0.085 4.275 4.340 0.033 0.000 0.208 7 L C 2.529 179.112 176.870 -0.479 0.000 1.077 7 L CA 2.065 56.776 54.840 -0.215 0.000 0.747 7 L CB -1.513 40.470 42.059 -0.126 0.000 0.896 7 L HN -0.087 nan 8.230 nan 0.000 0.432 8 A N -0.932 121.510 122.820 -0.630 0.000 1.902 8 A HA -0.258 4.081 4.320 0.033 0.000 0.217 8 A C 2.325 179.705 177.584 -0.341 0.000 1.181 8 A CA 1.721 53.284 52.037 -0.791 0.000 0.623 8 A CB -0.714 17.985 19.000 -0.501 0.000 0.818 8 A HN 0.609 nan 8.150 nan 0.000 0.443 9 E N -0.195 119.880 120.200 -0.209 0.000 2.051 9 E HA -0.263 4.106 4.350 0.033 0.000 0.192 9 E C 2.054 178.597 176.600 -0.095 0.000 0.991 9 E CA 1.394 57.727 56.400 -0.112 0.000 0.799 9 E CB -0.228 29.419 29.700 -0.088 0.000 0.748 9 E HN 0.745 nan 8.360 nan 0.000 0.449 10 E N -0.092 120.033 120.200 -0.125 0.000 2.110 10 E HA -0.227 4.142 4.350 0.033 0.000 0.193 10 E C 1.832 178.359 176.600 -0.121 0.000 0.988 10 E CA 1.134 57.469 56.400 -0.108 0.000 0.804 10 E CB 0.111 29.756 29.700 -0.090 0.000 0.745 10 E HN 0.234 nan 8.360 nan 0.000 0.458 11 E N -0.325 119.800 120.200 -0.125 0.000 2.122 11 E HA -0.142 4.228 4.350 0.033 0.000 0.190 11 E C 1.885 178.458 176.600 -0.046 0.000 0.977 11 E CA 0.888 57.271 56.400 -0.028 0.000 0.820 11 E CB -0.393 29.386 29.700 0.131 0.000 0.770 11 E HN 0.486 nan 8.360 nan 0.000 0.462 12 H N 1.300 120.285 119.070 -0.141 0.000 2.387 12 H HA -0.050 4.525 4.556 0.032 0.000 0.299 12 H C 1.564 176.598 175.328 -0.491 0.000 1.090 12 H CA 1.831 57.771 56.048 -0.181 0.000 1.332 12 H CB 0.117 29.813 29.762 -0.110 0.000 1.386 12 H HN -0.017 nan 8.280 nan 0.000 0.516 13 N N -0.205 118.282 118.700 -0.356 0.000 2.453 13 N HA -0.073 4.687 4.740 0.033 0.000 0.183 13 N C 1.264 176.419 175.510 -0.592 0.000 1.041 13 N CA 0.955 53.745 53.050 -0.434 0.000 0.900 13 N CB 0.082 38.474 38.487 -0.158 0.000 0.961 13 N HN 0.482 nan 8.380 nan 0.000 0.443 14 K N -1.668 118.322 120.400 -0.684 0.000 2.121 14 K HA 0.086 4.426 4.320 0.033 0.000 0.203 14 K C 1.071 177.069 176.600 -1.003 0.000 1.041 14 K CA 0.829 56.556 56.287 -0.933 0.000 0.969 14 K CB 0.067 31.823 32.500 -1.240 0.000 0.799 14 K HN 0.228 nan 8.250 nan 0.000 0.456 15 W N -0.437 120.700 121.300 -0.272 0.000 2.940 15 W HA 0.178 4.857 4.660 0.032 0.000 0.297 15 W C -0.295 176.155 176.519 -0.116 0.000 1.149 15 W CA -0.454 56.820 57.345 -0.118 0.000 1.564 15 W CB 0.496 29.928 29.460 -0.047 0.000 1.010 15 W HN 0.124 nan 8.180 nan 0.000 0.578 16 H N 1.497 120.436 119.070 -0.219 0.000 2.791 16 H HA -0.155 4.421 4.556 0.033 0.000 0.302 16 H C 0.724 176.034 175.328 -0.030 0.000 1.198 16 H CA 1.163 56.944 56.048 -0.446 0.000 1.145 16 H CB -1.979 27.620 29.762 -0.273 0.000 1.385 16 H HN 0.356 nan 8.280 nan 0.000 0.409 17 Q N 1.479 121.379 119.800 0.167 0.000 2.454 17 Q HA 0.189 4.548 4.340 0.033 0.000 0.247 17 Q C 0.411 176.593 176.000 0.304 0.000 1.028 17 Q CA 0.063 56.004 55.803 0.229 0.000 0.910 17 Q CB 1.239 30.110 28.738 0.222 0.000 1.276 17 Q HN 0.406 nan 8.270 nan 0.000 0.489 18 D N 0.361 120.891 120.400 0.216 0.000 2.447 18 D HA 0.273 4.933 4.640 0.033 0.000 0.265 18 D C 0.697 177.095 176.300 0.163 0.000 1.250 18 D CA 0.069 54.180 54.000 0.186 0.000 1.046 18 D CB 0.267 41.143 40.800 0.126 0.000 1.095 18 D HN 0.557 nan 8.370 nan 0.000 0.555 19 A N -0.275 122.611 122.820 0.111 0.000 1.930 19 A HA -0.038 4.301 4.320 0.033 0.000 0.217 19 A C 2.330 179.996 177.584 0.137 0.000 1.175 19 A CA 1.390 53.483 52.037 0.094 0.000 0.627 19 A CB -0.931 18.095 19.000 0.043 0.000 0.815 19 A HN 0.376 nan 8.150 nan 0.000 0.443 20 V N -0.040 119.951 119.914 0.128 0.000 2.287 20 V HA -0.249 3.891 4.120 0.033 0.000 0.248 20 V C 2.815 179.000 176.094 0.151 0.000 1.053 20 V CA 2.409 64.800 62.300 0.152 0.000 1.027 20 V CB -0.840 31.050 31.823 0.112 0.000 0.646 20 V HN 0.568 nan 8.190 nan 0.000 0.447 21 S N -0.021 115.758 115.700 0.132 0.000 2.359 21 S HA -0.155 4.335 4.470 0.033 0.000 0.224 21 S C 1.895 176.593 174.600 0.165 0.000 1.035 21 S CA 1.640 59.910 58.200 0.117 0.000 1.018 21 S CB -0.394 62.877 63.200 0.120 0.000 0.876 21 S HN 0.464 nan 8.310 nan 0.000 0.448 22 L N 0.547 121.923 121.223 0.255 0.000 2.046 22 L HA -0.157 4.203 4.340 0.033 0.000 0.208 22 L C 2.555 179.652 176.870 0.378 0.000 1.077 22 L CA 1.630 56.709 54.840 0.399 0.000 0.747 22 L CB -0.730 41.505 42.059 0.294 0.000 0.896 22 L HN 0.360 nan 8.230 nan 0.000 0.432 23 H N 0.629 119.793 119.070 0.157 0.000 2.319 23 H HA -0.185 4.390 4.556 0.032 0.000 0.297 23 H C 2.082 177.467 175.328 0.095 0.000 1.097 23 H CA 1.887 58.002 56.048 0.113 0.000 1.285 23 H CB -0.230 29.576 29.762 0.073 0.000 1.368 23 H HN 0.176 nan 8.280 nan 0.000 0.495 24 L N -0.247 120.918 121.223 -0.095 0.000 2.072 24 L HA -0.064 4.296 4.340 0.033 0.000 0.205 24 L C 2.714 179.490 176.870 -0.157 0.000 1.079 24 L CA 1.623 56.350 54.840 -0.188 0.000 0.752 24 L CB -0.373 41.624 42.059 -0.103 0.000 0.906 24 L HN 0.399 nan 8.230 nan 0.000 0.436 25 E N 0.022 120.108 120.200 -0.191 0.000 2.072 25 E HA -0.159 4.210 4.350 0.033 0.000 0.190 25 E C 1.713 178.015 176.600 -0.497 0.000 0.982 25 E CA 1.244 57.364 56.400 -0.465 0.000 0.803 25 E CB 0.130 29.334 29.700 -0.826 0.000 0.755 25 E HN 0.417 nan 8.360 nan 0.000 0.453 26 F N -1.198 118.770 119.950 0.029 0.000 2.720 26 F HA 0.368 4.914 4.527 0.032 0.000 0.301 26 F C 1.530 177.357 175.800 0.045 0.000 1.103 26 F CA 0.477 58.501 58.000 0.040 0.000 1.291 26 F CB 1.234 40.267 39.000 0.054 0.000 1.086 26 F HN 0.197 nan 8.300 nan 0.000 0.592 27 G N 1.707 110.614 108.800 0.178 0.000 2.179 27 G HA2 -0.323 3.656 3.960 0.033 0.000 0.260 27 G HA3 -0.323 3.656 3.960 0.033 0.000 0.260 27 G C 0.495 175.525 174.900 0.216 0.000 0.977 27 G CA 0.273 45.462 45.100 0.148 0.000 0.641 27 G HN 0.499 nan 8.290 nan 0.000 0.533 28 I N -1.055 119.666 120.570 0.252 0.000 2.882 28 I HA 0.629 4.819 4.170 0.033 0.000 0.286 28 I C -1.937 174.262 176.117 0.137 0.000 1.139 28 I CA -2.326 59.075 61.300 0.169 0.000 1.379 28 I CB 0.525 38.599 38.000 0.124 0.000 1.410 28 I HN -0.102 nan 8.210 nan 0.000 0.594 29 P HA 0.123 nan 4.420 nan 0.000 0.268 29 P C -0.024 177.185 177.300 -0.151 0.000 1.205 29 P CA -0.246 62.803 63.100 -0.085 0.000 0.771 29 P CB 0.717 32.385 31.700 -0.052 0.000 0.858 30 R N 2.351 122.669 120.500 -0.303 0.000 2.134 30 R HA -0.174 4.186 4.340 0.033 0.000 0.248 30 R C 1.763 177.998 176.300 -0.107 0.000 1.143 30 R CA 2.519 58.474 56.100 -0.242 0.000 0.957 30 R CB -1.661 28.493 30.300 -0.243 0.000 0.867 30 R HN 0.441 nan 8.270 nan 0.000 0.441 31 T N 0.038 114.540 114.554 -0.087 0.000 2.652 31 T HA -0.175 4.194 4.350 0.033 0.000 0.267 31 T C 1.717 176.390 174.700 -0.045 0.000 1.039 31 T CA 1.885 63.953 62.100 -0.053 0.000 1.153 31 T CB -0.577 68.265 68.868 -0.043 0.000 0.863 31 T HN 0.480 nan 8.240 nan 0.000 0.428 32 A N 1.122 123.916 122.820 -0.043 0.000 1.972 32 A HA 0.157 4.497 4.320 0.033 0.000 0.219 32 A C 2.587 180.148 177.584 -0.038 0.000 1.169 32 A CA 1.874 53.889 52.037 -0.036 0.000 0.635 32 A CB -0.983 18.003 19.000 -0.024 0.000 0.810 32 A HN 0.522 nan 8.150 nan 0.000 0.446 33 A N 0.012 122.816 122.820 -0.027 0.000 1.873 33 A HA -0.159 4.181 4.320 0.033 0.000 0.215 33 A C 1.908 179.467 177.584 -0.041 0.000 1.186 33 A CA 1.587 53.617 52.037 -0.012 0.000 0.616 33 A CB -0.564 18.457 19.000 0.036 0.000 0.823 33 A HN 0.615 nan 8.150 nan 0.000 0.442 34 E N -0.167 120.010 120.200 -0.039 0.000 2.110 34 E HA -0.201 4.169 4.350 0.033 0.000 0.193 34 E C 1.548 178.115 176.600 -0.055 0.000 0.988 34 E CA 1.033 57.408 56.400 -0.042 0.000 0.804 34 E CB -0.250 29.431 29.700 -0.031 0.000 0.745 34 E HN 0.510 nan 8.360 nan 0.000 0.458 35 D N 0.872 121.240 120.400 -0.053 0.000 2.127 35 D HA -0.203 4.457 4.640 0.033 0.000 0.190 35 D C 1.912 178.162 176.300 -0.082 0.000 1.000 35 D CA 1.157 55.124 54.000 -0.055 0.000 0.839 35 D CB -0.301 40.469 40.800 -0.049 0.000 0.955 35 D HN 0.149 nan 8.370 nan 0.000 0.446 36 I N 0.031 120.530 120.570 -0.119 0.000 2.163 36 I HA -0.253 3.937 4.170 0.033 0.000 0.243 36 I C 2.436 178.373 176.117 -0.299 0.000 1.085 36 I CA 0.687 61.869 61.300 -0.196 0.000 1.347 36 I CB -0.229 37.633 38.000 -0.231 0.000 1.044 36 I HN -0.067 nan 8.210 nan 0.000 0.408 37 V N 0.384 120.123 119.914 -0.292 0.000 2.323 37 V HA -0.295 3.845 4.120 0.033 0.000 0.244 37 V C 3.002 179.050 176.094 -0.076 0.000 1.041 37 V CA 2.342 64.504 62.300 -0.230 0.000 1.025 37 V CB -1.349 30.413 31.823 -0.102 0.000 0.656 37 V HN 0.606 nan 8.190 nan 0.000 0.451 38 Q N -0.336 119.429 119.800 -0.058 0.000 2.226 38 Q HA -0.178 4.182 4.340 0.033 0.000 0.204 38 Q C 1.944 177.933 176.000 -0.018 0.000 0.975 38 Q CA 1.969 57.757 55.803 -0.025 0.000 0.866 38 Q CB -0.998 27.726 28.738 -0.023 0.000 0.915 38 Q HN 0.837 nan 8.270 nan 0.000 0.440 39 Q N -1.004 118.776 119.800 -0.033 0.000 2.222 39 Q HA 0.495 4.854 4.340 0.033 0.000 0.206 39 Q C 0.725 176.727 176.000 0.004 0.000 0.877 39 Q CA 0.344 56.137 55.803 -0.017 0.000 0.958 39 Q CB -0.836 27.887 28.738 -0.025 0.000 1.075 39 Q HN 0.857 nan 8.270 nan 0.000 0.483 40 C N 0.758 120.074 119.300 0.026 0.000 2.273 40 C HA 0.511 4.991 4.460 0.033 0.000 0.328 40 C C 0.453 175.497 174.990 0.090 0.000 1.275 40 C CA -0.361 58.723 59.018 0.110 0.000 1.704 40 C CB 0.502 28.404 27.740 0.271 0.000 2.326 40 C HN 0.630 nan 8.230 nan 0.000 0.517 41 D N 2.825 123.267 120.400 0.069 0.000 2.277 41 D HA -0.052 4.608 4.640 0.033 0.000 0.208 41 D C 2.002 178.310 176.300 0.013 0.000 0.962 41 D CA 0.928 54.948 54.000 0.034 0.000 0.865 41 D CB 0.373 41.186 40.800 0.022 0.000 0.939 41 D HN 0.553 nan 8.370 nan 0.000 0.510 42 V N 0.454 120.370 119.914 0.003 0.000 2.307 42 V HA -0.197 3.942 4.120 0.033 0.000 0.245 42 V C 1.734 177.782 176.094 -0.076 0.000 1.045 42 V CA 0.939 63.181 62.300 -0.096 0.000 1.024 42 V CB -0.487 31.157 31.823 -0.299 0.000 0.651 42 V HN 0.221 nan 8.190 nan 0.000 0.449 43 C N 1.748 121.053 119.300 0.008 0.000 3.297 43 C HA 0.565 5.045 4.460 0.033 0.000 0.533 43 C C 0.763 175.776 174.990 0.039 0.000 1.228 43 C CA 0.515 59.564 59.018 0.052 0.000 1.402 43 C CB -2.609 25.231 27.740 0.166 0.000 1.728 43 C HN 0.723 nan 8.230 nan 0.000 0.637 56 N N 0.942 119.676 118.700 0.057 0.000 2.545 56 N HA 0.412 5.172 4.740 0.033 0.000 0.283 56 N C -0.400 175.150 175.510 0.067 0.000 1.596 56 N CA 0.729 53.816 53.050 0.062 0.000 0.862 56 N CB 0.887 39.396 38.487 0.038 0.000 1.422 56 N HN 0.691 nan 8.380 nan 0.000 0.489 57 K N 1.272 121.711 120.400 0.065 0.000 2.485 57 K HA 0.128 4.467 4.320 0.033 0.000 0.277 57 K C 0.305 176.954 176.600 0.081 0.000 0.990 57 K CA 0.174 56.486 56.287 0.041 0.000 0.994 57 K CB -0.034 32.452 32.500 -0.023 0.000 0.906 57 K HN 0.503 nan 8.250 nan 0.000 0.488 58 R N -0.007 120.533 120.500 0.067 0.000 2.668 58 R HA 0.782 5.142 4.340 0.033 0.000 0.279 58 R C -0.052 176.292 176.300 0.074 0.000 0.976 58 R CA -0.194 55.962 56.100 0.093 0.000 0.978 58 R CB 1.758 32.097 30.300 0.065 0.000 1.133 58 R HN 0.792 nan 8.270 nan 0.000 0.484 59 G N 2.536 111.405 108.800 0.115 0.000 2.755 59 G HA2 0.397 4.376 3.960 0.033 0.000 0.297 59 G HA3 0.397 4.376 3.960 0.033 0.000 0.297 59 G C -1.162 173.813 174.900 0.125 0.000 1.441 59 G CA -0.996 44.165 45.100 0.102 0.000 0.964 59 G HN 0.467 nan 8.290 nan 0.000 0.540 60 I N 1.946 122.575 120.570 0.098 0.000 2.752 60 I HA 0.080 4.270 4.170 0.033 0.000 0.289 60 I C 0.539 176.733 176.117 0.128 0.000 1.197 60 I CA 0.752 62.104 61.300 0.086 0.000 1.432 60 I CB 0.534 38.568 38.000 0.056 0.000 1.359 60 I HN 0.611 nan 8.210 nan 0.000 0.571 61 D N 2.748 123.237 120.400 0.149 0.000 2.983 61 D HA -0.289 4.371 4.640 0.033 0.000 0.225 61 D C 0.027 176.583 176.300 0.426 0.000 1.174 61 D CA 0.887 55.066 54.000 0.300 0.000 0.831 61 D CB -1.576 39.374 40.800 0.251 0.000 1.104 61 D HN 0.691 nan 8.370 nan 0.000 0.421 62 H N -0.831 118.350 119.070 0.185 0.000 2.556 62 H HA 0.463 5.038 4.556 0.032 0.000 0.310 62 H C -0.748 174.699 175.328 0.199 0.000 1.057 62 H CA -0.340 55.855 56.048 0.245 0.000 1.264 62 H CB 0.354 30.203 29.762 0.145 0.000 1.404 62 H HN -0.020 nan 8.280 nan 0.000 0.462 63 W N 3.332 124.520 121.300 -0.187 0.000 2.647 63 W HA 0.482 5.159 4.660 0.030 0.000 0.353 63 W C -0.400 175.956 176.519 -0.272 0.000 1.080 63 W CA -0.618 56.692 57.345 -0.059 0.000 1.208 63 W CB 1.335 30.990 29.460 0.326 0.000 1.396 63 W HN 0.536 nan 8.180 nan 0.000 0.573 64 Q N 0.841 120.680 119.800 0.064 0.000 2.297 64 Q HA 0.737 5.097 4.340 0.033 0.000 0.268 64 Q C -1.487 174.451 176.000 -0.103 0.000 1.045 64 Q CA -1.163 54.597 55.803 -0.071 0.000 0.861 64 Q CB 2.958 31.644 28.738 -0.088 0.000 1.344 64 Q HN 0.330 nan 8.270 nan 0.000 0.452 65 V N 1.089 120.799 119.914 -0.339 0.000 2.851 65 V HA 0.538 4.678 4.120 0.033 0.000 0.307 65 V C -1.988 173.788 176.094 -0.529 0.000 1.129 65 V CA -0.330 61.618 62.300 -0.588 0.000 0.932 65 V CB 2.324 33.467 31.823 -1.134 0.000 1.024 65 V HN 0.854 nan 8.190 nan 0.000 0.426 66 D N 3.048 123.250 120.400 -0.330 0.000 2.655 66 D HA 0.447 5.107 4.640 0.033 0.000 0.229 66 D C -1.547 174.711 176.300 -0.069 0.000 1.229 66 D CA -0.176 53.794 54.000 -0.049 0.000 0.807 66 D CB 1.840 42.742 40.800 0.170 0.000 1.514 66 D HN 0.426 nan 8.370 nan 0.000 0.444 67 Y N 0.306 120.648 120.300 0.070 0.000 2.301 67 Y HA 0.517 5.083 4.550 0.026 0.000 0.328 67 Y C 1.142 176.906 175.900 -0.226 0.000 1.242 67 Y CA 0.037 58.081 58.100 -0.093 0.000 1.323 67 Y CB 1.638 40.019 38.460 -0.132 0.000 1.266 67 Y HN 0.138 nan 8.280 nan 0.000 0.527 68 T N 0.432 114.856 114.554 -0.216 0.000 2.841 68 T HA 0.502 4.872 4.350 0.033 0.000 0.296 68 T C -1.914 172.582 174.700 -0.340 0.000 1.166 68 T CA -0.833 61.059 62.100 -0.347 0.000 1.007 68 T CB 0.627 69.022 68.868 -0.789 0.000 1.253 68 T HN 0.599 nan 8.240 nan 0.000 0.511 69 H N 0.612 119.647 119.070 -0.058 0.000 2.529 69 H HA 0.515 5.088 4.556 0.028 0.000 0.348 69 H C -1.575 173.791 175.328 0.063 0.000 1.079 69 H CA -0.366 55.679 56.048 -0.004 0.000 1.198 69 H CB 1.146 30.884 29.762 -0.041 0.000 1.521 69 H HN 0.522 nan 8.280 nan 0.000 0.514 70 Y N 2.791 123.122 120.300 0.052 0.000 2.345 70 Y HA 0.256 4.824 4.550 0.030 0.000 0.331 70 Y C 0.701 176.609 175.900 0.014 0.000 0.959 70 Y CA -0.265 57.873 58.100 0.063 0.000 1.204 70 Y CB 0.149 38.691 38.460 0.136 0.000 1.135 70 Y HN 0.959 nan 8.280 nan 0.000 0.477 71 E N 1.277 121.258 120.200 -0.364 0.000 3.287 71 E HA -0.390 3.980 4.350 0.033 0.000 0.405 71 E C 0.486 177.039 176.600 -0.078 0.000 1.541 71 E CA 2.150 58.414 56.400 -0.226 0.000 1.405 71 E CB -0.705 28.870 29.700 -0.208 0.000 1.576 71 E HN 0.886 nan 8.360 nan 0.000 0.474 72 D N 0.855 121.217 120.400 -0.062 0.000 2.366 72 D HA 0.055 4.715 4.640 0.033 0.000 0.205 72 D C 0.092 176.358 176.300 -0.058 0.000 1.022 72 D CA 0.423 54.396 54.000 -0.045 0.000 0.868 72 D CB 0.086 40.854 40.800 -0.053 0.000 0.953 72 D HN -0.040 nan 8.370 nan 0.000 0.514 73 K N 0.609 120.932 120.400 -0.128 0.000 2.382 73 K HA 0.365 4.704 4.320 0.033 0.000 0.275 73 K C 0.055 176.592 176.600 -0.106 0.000 1.009 73 K CA 0.063 56.218 56.287 -0.220 0.000 0.970 73 K CB 1.112 33.252 32.500 -0.600 0.000 0.934 73 K HN 0.123 nan 8.250 nan 0.000 0.479 74 I N 4.251 124.747 120.570 -0.124 0.000 2.404 74 I HA 0.364 4.554 4.170 0.033 0.000 0.293 74 I C -0.411 175.667 176.117 -0.066 0.000 0.992 74 I CA -0.668 60.515 61.300 -0.196 0.000 1.149 74 I CB 1.029 38.904 38.000 -0.209 0.000 1.315 74 I HN 0.345 nan 8.210 nan 0.000 0.446 75 I N 6.632 127.164 120.570 -0.064 0.000 2.436 75 I HA 0.289 4.479 4.170 0.033 0.000 0.289 75 I C -0.769 175.352 176.117 0.006 0.000 1.010 75 I CA -0.808 60.506 61.300 0.024 0.000 1.098 75 I CB 2.089 40.126 38.000 0.061 0.000 1.266 75 I HN 0.319 nan 8.210 nan 0.000 0.434 76 L N 8.130 129.355 121.223 0.003 0.000 2.281 76 L HA 0.477 4.836 4.340 0.033 0.000 0.285 76 L C -0.601 176.189 176.870 -0.134 0.000 1.074 76 L CA -0.028 54.713 54.840 -0.165 0.000 0.817 76 L CB 1.099 43.082 42.059 -0.126 0.000 1.168 76 L HN 0.339 nan 8.230 nan 0.000 0.434 77 V N 5.382 125.182 119.914 -0.190 0.000 2.409 77 V HA 0.415 4.554 4.120 0.033 0.000 0.291 77 V C -1.022 174.987 176.094 -0.142 0.000 1.020 77 V CA -0.481 61.811 62.300 -0.013 0.000 0.848 77 V CB 1.304 33.236 31.823 0.181 0.000 0.990 77 V HN 0.736 nan 8.190 nan 0.000 0.430 78 W N 3.678 125.014 121.300 0.060 0.000 2.632 78 W HA 0.759 5.444 4.660 0.041 0.000 0.328 78 W C -0.476 176.222 176.519 0.298 0.000 1.044 78 W CA -0.870 56.557 57.345 0.137 0.000 1.225 78 W CB 1.810 31.343 29.460 0.123 0.000 1.396 78 W HN 0.376 nan 8.180 nan 0.000 0.499 79 V N 3.498 123.676 119.914 0.440 0.000 2.638 79 V HA 0.368 4.508 4.120 0.033 0.000 0.306 79 V C -0.473 175.452 176.094 -0.283 0.000 1.052 79 V CA -0.838 61.524 62.300 0.105 0.000 0.885 79 V CB 1.665 33.480 31.823 -0.012 0.000 0.999 79 V HN 0.521 nan 8.190 nan 0.000 0.424 80 E N 3.464 123.040 120.200 -1.040 0.000 2.257 80 E HA 0.122 4.492 4.350 0.033 0.000 0.278 80 E C 1.060 177.333 176.600 -0.544 0.000 1.049 80 E CA 0.469 56.032 56.400 -1.395 0.000 0.876 80 E CB 1.708 30.412 29.700 -1.660 0.000 1.035 80 E HN 0.964 nan 8.360 nan 0.000 0.419 81 T N 1.156 115.511 114.554 -0.331 0.000 3.113 81 T HA -0.103 4.267 4.350 0.033 0.000 0.263 81 T C 1.260 175.919 174.700 -0.068 0.000 1.143 81 T CA 0.965 62.994 62.100 -0.119 0.000 1.090 81 T CB 0.102 68.984 68.868 0.024 0.000 0.922 81 T HN 0.352 nan 8.240 nan 0.000 0.521 82 N N 1.771 120.422 118.700 -0.081 0.000 2.420 82 N HA -0.042 4.718 4.740 0.033 0.000 0.185 82 N C 1.959 177.459 175.510 -0.016 0.000 1.033 82 N CA 1.202 54.244 53.050 -0.013 0.000 0.879 82 N CB -0.047 38.457 38.487 0.029 0.000 1.071 82 N HN 0.407 nan 8.380 nan 0.000 0.437 83 S N -1.312 114.374 115.700 -0.024 0.000 2.461 83 S HA 0.203 4.693 4.470 0.033 0.000 0.228 83 S C 1.611 176.179 174.600 -0.053 0.000 1.005 83 S CA 0.577 58.777 58.200 -0.000 0.000 0.942 83 S CB -0.463 62.785 63.200 0.080 0.000 0.776 83 S HN 0.607 nan 8.310 nan 0.000 0.514 84 G N 0.797 109.527 108.800 -0.116 0.000 2.153 84 G HA2 -0.257 3.723 3.960 0.033 0.000 0.252 84 G HA3 -0.257 3.723 3.960 0.033 0.000 0.252 84 G C -0.076 174.737 174.900 -0.144 0.000 0.994 84 G CA 0.260 45.287 45.100 -0.122 0.000 0.698 84 G HN 0.607 nan 8.290 nan 0.000 0.521 85 L N 0.531 121.620 121.223 -0.222 0.000 2.514 85 L HA 0.533 4.893 4.340 0.033 0.000 0.280 85 L C 0.691 177.445 176.870 -0.193 0.000 1.223 85 L CA 0.494 55.191 54.840 -0.237 0.000 0.864 85 L CB 0.394 42.205 42.059 -0.413 0.000 1.118 85 L HN 0.232 nan 8.230 nan 0.000 0.494 86 I N 4.625 125.180 120.570 -0.025 0.000 2.569 86 I HA 0.297 4.486 4.170 0.033 0.000 0.296 86 I C -1.396 174.888 176.117 0.278 0.000 1.028 86 I CA -0.851 60.521 61.300 0.120 0.000 1.082 86 I CB 1.727 39.781 38.000 0.090 0.000 1.264 86 I HN 0.486 nan 8.210 nan 0.000 0.429 87 Y N 5.097 125.552 120.300 0.259 0.000 2.406 87 Y HA 0.799 5.369 4.550 0.034 0.000 0.340 87 Y C -1.043 175.068 175.900 0.353 0.000 0.975 87 Y CA -0.913 57.361 58.100 0.289 0.000 1.056 87 Y CB 1.728 40.376 38.460 0.314 0.000 1.210 87 Y HN 0.648 nan 8.280 nan 0.000 0.448 88 A N 4.519 127.152 122.820 -0.311 0.000 2.539 88 A HA 0.812 5.152 4.320 0.033 0.000 0.296 88 A C -1.642 175.732 177.584 -0.349 0.000 1.073 88 A CA -0.704 51.200 52.037 -0.222 0.000 0.700 88 A CB 1.949 20.925 19.000 -0.039 0.000 1.296 88 A HN 0.676 nan 8.150 nan 0.000 0.405 89 E N -0.110 119.993 120.200 -0.163 0.000 2.331 89 E HA 0.501 4.871 4.350 0.033 0.000 0.275 89 E C -0.556 176.075 176.600 0.052 0.000 0.895 89 E CA -0.605 55.753 56.400 -0.071 0.000 0.753 89 E CB 1.702 31.369 29.700 -0.054 0.000 1.216 89 E HN 0.712 nan 8.360 nan 0.000 0.434 90 R N 2.133 122.704 120.500 0.117 0.000 2.590 90 R HA 0.431 4.791 4.340 0.033 0.000 0.274 90 R C -0.660 175.701 176.300 0.103 0.000 1.061 90 R CA -0.248 55.943 56.100 0.153 0.000 1.081 90 R CB 0.352 30.797 30.300 0.241 0.000 0.984 90 R HN 0.308 nan 8.270 nan 0.000 0.448 91 V N 1.055 121.023 119.914 0.089 0.000 3.001 91 V HA 0.398 4.537 4.120 0.033 0.000 0.314 91 V C 0.590 176.713 176.094 0.049 0.000 1.099 91 V CA -1.029 61.328 62.300 0.094 0.000 0.989 91 V CB 2.184 34.105 31.823 0.165 0.000 1.040 91 V HN 0.874 nan 8.190 nan 0.000 0.434 92 K N 1.338 121.764 120.400 0.043 0.000 2.057 92 K HA 0.287 4.627 4.320 0.033 0.000 0.206 92 K C 0.894 177.485 176.600 -0.015 0.000 1.050 92 K CA 1.627 57.921 56.287 0.012 0.000 0.935 92 K CB -0.089 32.420 32.500 0.015 0.000 0.715 92 K HN 1.022 nan 8.250 nan 0.000 0.439 93 G N -0.343 108.444 108.800 -0.022 0.000 2.753 93 G HA2 0.164 4.144 3.960 0.033 0.000 0.303 93 G HA3 0.164 4.144 3.960 0.033 0.000 0.303 93 G C -1.046 173.752 174.900 -0.170 0.000 1.242 93 G CA -0.560 44.486 45.100 -0.091 0.000 0.810 93 G HN 0.034 nan 8.290 nan 0.000 0.515 94 E N 0.343 120.344 120.200 -0.331 0.000 2.499 94 E HA 0.150 4.520 4.350 0.033 0.000 0.199 94 E C 0.607 176.977 176.600 -0.383 0.000 1.016 94 E CA -0.039 55.940 56.400 -0.702 0.000 0.933 94 E CB 0.690 29.748 29.700 -1.069 0.000 1.050 94 E HN 0.549 nan 8.360 nan 0.000 0.462 95 T N -2.366 112.093 114.554 -0.158 0.000 2.932 95 T HA 0.089 4.458 4.350 0.033 0.000 0.312 95 T C 1.505 176.220 174.700 0.025 0.000 1.071 95 T CA -0.032 62.025 62.100 -0.072 0.000 1.128 95 T CB 1.621 70.475 68.868 -0.024 0.000 0.984 95 T HN 0.108 nan 8.240 nan 0.000 0.549 96 G N 0.649 109.463 108.800 0.023 0.000 2.469 96 G HA2 -0.291 3.688 3.960 0.033 0.000 0.219 96 G HA3 -0.291 3.688 3.960 0.033 0.000 0.219 96 G C 1.351 176.369 174.900 0.196 0.000 1.150 96 G CA 1.119 46.293 45.100 0.123 0.000 0.763 96 G HN 0.910 nan 8.290 nan 0.000 0.561 97 Q N -0.018 119.851 119.800 0.115 0.000 2.061 97 Q HA -0.152 4.208 4.340 0.033 0.000 0.204 97 Q C 2.388 178.460 176.000 0.119 0.000 0.984 97 Q CA 1.909 57.771 55.803 0.098 0.000 0.846 97 Q CB -0.270 28.502 28.738 0.056 0.000 0.902 97 Q HN 0.661 nan 8.270 nan 0.000 0.421 98 E N -0.818 119.462 120.200 0.135 0.000 2.152 98 E HA -0.174 4.196 4.350 0.033 0.000 0.192 98 E C 1.684 178.416 176.600 0.220 0.000 0.983 98 E CA 0.724 57.213 56.400 0.149 0.000 0.818 98 E CB -0.156 29.624 29.700 0.134 0.000 0.758 98 E HN 0.435 nan 8.360 nan 0.000 0.467 99 F N 1.860 121.887 119.950 0.128 0.000 2.095 99 F HA -0.161 4.388 4.527 0.036 0.000 0.298 99 F C 2.174 178.087 175.800 0.189 0.000 1.104 99 F CA 1.652 59.749 58.000 0.162 0.000 1.232 99 F CB -0.104 38.974 39.000 0.130 0.000 0.987 99 F HN -0.112 nan 8.300 nan 0.000 0.475 100 R N -0.326 120.216 120.500 0.070 0.000 2.081 100 R HA -0.124 4.236 4.340 0.033 0.000 0.235 100 R C 2.155 178.431 176.300 -0.040 0.000 1.131 100 R CA 1.574 57.653 56.100 -0.035 0.000 0.960 100 R CB -0.846 29.494 30.300 0.068 0.000 0.856 100 R HN 0.250 nan 8.270 nan 0.000 0.436 101 V N 1.313 121.237 119.914 0.017 0.000 2.255 101 V HA -0.294 3.846 4.120 0.033 0.000 0.247 101 V C 2.414 178.531 176.094 0.039 0.000 1.051 101 V CA 1.731 64.048 62.300 0.028 0.000 1.018 101 V CB -0.563 31.289 31.823 0.049 0.000 0.641 101 V HN 0.302 nan 8.190 nan 0.000 0.445 102 Q N -0.019 119.819 119.800 0.064 0.000 2.112 102 Q HA -0.218 4.142 4.340 0.033 0.000 0.206 102 Q C 2.386 178.454 176.000 0.114 0.000 0.987 102 Q CA 2.448 58.336 55.803 0.143 0.000 0.858 102 Q CB -1.179 27.705 28.738 0.244 0.000 0.905 102 Q HN 0.681 nan 8.270 nan 0.000 0.420 103 T N 1.342 115.875 114.554 -0.035 0.000 2.684 103 T HA -0.156 4.214 4.350 0.033 0.000 0.267 103 T C 1.866 176.649 174.700 0.138 0.000 1.036 103 T CA 1.427 63.546 62.100 0.030 0.000 1.148 103 T CB -0.094 68.703 68.868 -0.118 0.000 0.863 103 T HN 0.158 nan 8.240 nan 0.000 0.436 104 M N 1.214 120.845 119.600 0.052 0.000 2.065 104 M HA -0.069 4.431 4.480 0.033 0.000 0.259 104 M C 2.179 178.483 176.300 0.008 0.000 1.069 104 M CA 1.693 57.010 55.300 0.028 0.000 1.110 104 M CB -0.992 31.607 32.600 -0.003 0.000 1.328 104 M HN 0.273 nan 8.290 nan 0.000 0.405 105 K N -1.196 119.208 120.400 0.005 0.000 2.063 105 K HA -0.237 4.102 4.320 0.033 0.000 0.208 105 K C 1.878 178.384 176.600 -0.155 0.000 1.048 105 K CA 1.918 58.181 56.287 -0.041 0.000 0.928 105 K CB -0.494 32.037 32.500 0.052 0.000 0.713 105 K HN 0.480 nan 8.250 nan 0.000 0.442 106 W N 0.838 121.907 121.300 -0.386 0.000 2.381 106 W HA -0.222 4.461 4.660 0.038 0.000 0.301 106 W C 2.008 178.192 176.519 -0.558 0.000 1.205 106 W CA 1.059 57.986 57.345 -0.696 0.000 1.285 106 W CB -0.583 28.036 29.460 -1.402 0.000 1.133 106 W HN 0.080 nan 8.180 nan 0.000 0.521 107 Y N 1.296 121.227 120.300 -0.614 0.000 2.181 107 Y HA -0.213 4.356 4.550 0.032 0.000 0.288 107 Y C 2.496 178.071 175.900 -0.542 0.000 1.146 107 Y CA 2.911 60.578 58.100 -0.721 0.000 1.164 107 Y CB -0.809 37.430 38.460 -0.368 0.000 0.982 107 Y HN 0.039 nan 8.280 nan 0.000 0.515 108 A N 0.105 122.802 122.820 -0.204 0.000 1.877 108 A HA -0.220 4.119 4.320 0.033 0.000 0.216 108 A C 2.157 179.481 177.584 -0.434 0.000 1.186 108 A CA 2.003 53.917 52.037 -0.205 0.000 0.620 108 A CB -0.652 18.254 19.000 -0.157 0.000 0.822 108 A HN 0.479 nan 8.150 nan 0.000 0.443 109 M N -1.689 117.488 119.600 -0.706 0.000 2.086 109 M HA -0.018 4.481 4.480 0.033 0.000 0.261 109 M C 1.225 176.859 176.300 -1.109 0.000 1.067 109 M CA 1.550 56.189 55.300 -1.102 0.000 1.116 109 M CB -1.211 30.257 32.600 -1.886 0.000 1.348 109 M HN 0.473 nan 8.290 nan 0.000 0.407 110 F N -0.651 118.928 119.950 -0.619 0.000 2.706 110 F HA 0.522 5.070 4.527 0.035 0.000 0.313 110 F C 1.163 176.736 175.800 -0.378 0.000 1.096 110 F CA -0.183 57.586 58.000 -0.385 0.000 1.219 110 F CB -0.613 38.066 39.000 -0.535 0.000 1.051 110 F HN 0.167 nan 8.300 nan 0.000 0.568 111 A N 1.351 123.801 122.820 -0.618 0.000 2.511 111 A HA -0.197 4.143 4.320 0.033 0.000 0.297 111 A C -2.182 175.078 177.584 -0.540 0.000 1.476 111 A CA -0.011 51.584 52.037 -0.738 0.000 0.757 111 A CB -2.137 16.656 19.000 -0.345 0.000 1.072 111 A HN 0.212 nan 8.150 nan 0.000 0.413 112 P HA 0.141 nan 4.420 nan 0.000 0.271 112 P C 0.582 177.847 177.300 -0.058 0.000 1.233 112 P CA 0.067 62.995 63.100 -0.286 0.000 0.789 112 P CB 0.707 31.957 31.700 -0.750 0.000 0.951 113 K N -0.249 120.260 120.400 0.182 0.000 2.329 113 K HA 0.131 4.471 4.320 0.033 0.000 0.198 113 K C 0.759 177.539 176.600 0.301 0.000 1.085 113 K CA 0.508 56.916 56.287 0.203 0.000 0.961 113 K CB 0.326 32.924 32.500 0.164 0.000 0.971 113 K HN 0.611 nan 8.250 nan 0.000 0.502 114 S N 0.187 116.140 115.700 0.421 0.000 2.588 114 S HA 0.647 5.137 4.470 0.033 0.000 0.275 114 S C -1.468 173.440 174.600 0.512 0.000 1.130 114 S CA -1.043 57.448 58.200 0.484 0.000 0.855 114 S CB 2.059 65.571 63.200 0.521 0.000 1.116 114 S HN 0.031 nan 8.310 nan 0.000 0.472 115 L N 1.172 122.643 121.223 0.413 0.000 2.422 115 L HA 0.721 5.081 4.340 0.033 0.000 0.264 115 L C -1.106 175.906 176.870 0.236 0.000 0.984 115 L CA -0.219 54.749 54.840 0.214 0.000 0.819 115 L CB 2.212 44.294 42.059 0.040 0.000 1.330 115 L HN 1.046 nan 8.230 nan 0.000 0.410 116 Q N 2.721 122.550 119.800 0.047 0.000 2.356 116 Q HA 0.871 5.231 4.340 0.033 0.000 0.270 116 Q C -1.643 174.311 176.000 -0.076 0.000 1.058 116 Q CA -0.376 55.491 55.803 0.108 0.000 0.802 116 Q CB 2.105 30.942 28.738 0.165 0.000 1.303 116 Q HN 0.835 nan 8.270 nan 0.000 0.444 117 S N 1.442 117.092 115.700 -0.082 0.000 2.625 117 S HA 0.523 5.013 4.470 0.033 0.000 0.271 117 S C -0.876 173.627 174.600 -0.162 0.000 1.161 117 S CA -0.624 57.379 58.200 -0.328 0.000 0.820 117 S CB 1.078 63.773 63.200 -0.843 0.000 1.137 117 S HN 0.813 nan 8.310 nan 0.000 0.470 118 D N 0.259 120.585 120.400 -0.124 0.000 2.398 118 D HA 0.184 4.844 4.640 0.033 0.000 0.264 118 D C 0.497 176.867 176.300 0.116 0.000 1.263 118 D CA -0.380 53.640 54.000 0.032 0.000 1.037 118 D CB -0.111 40.738 40.800 0.081 0.000 1.101 118 D HN 0.617 nan 8.370 nan 0.000 0.551 119 N N -1.591 117.177 118.700 0.113 0.000 2.378 119 N HA 0.175 4.935 4.740 0.033 0.000 0.243 119 N C 0.421 176.001 175.510 0.118 0.000 1.137 119 N CA -0.555 52.560 53.050 0.108 0.000 0.862 119 N CB -0.103 38.414 38.487 0.051 0.000 1.116 119 N HN 0.487 nan 8.380 nan 0.000 0.499 120 G N 1.286 110.203 108.800 0.196 0.000 2.491 120 G HA2 0.149 4.128 3.960 0.033 0.000 0.238 120 G HA3 0.149 4.128 3.960 0.033 0.000 0.238 120 G C -1.142 173.710 174.900 -0.081 0.000 1.277 120 G CA -0.900 44.221 45.100 0.035 0.000 0.851 120 G HN 0.104 nan 8.290 nan 0.000 0.573 121 P HA -0.252 nan 4.420 nan 0.000 0.216 121 P C 1.902 179.101 177.300 -0.168 0.000 1.154 121 P CA 2.163 65.193 63.100 -0.117 0.000 0.865 121 P CB 0.116 31.746 31.700 -0.116 0.000 0.789 122 A N -1.562 121.039 122.820 -0.365 0.000 2.015 122 A HA -0.114 4.226 4.320 0.033 0.000 0.219 122 A C 1.854 179.224 177.584 -0.356 0.000 1.163 122 A CA 1.163 52.968 52.037 -0.387 0.000 0.646 122 A CB -1.345 17.320 19.000 -0.557 0.000 0.806 122 A HN 0.074 nan 8.150 nan 0.000 0.448 123 F N -1.129 118.700 119.950 -0.201 0.000 2.317 123 F HA 0.069 4.612 4.527 0.026 0.000 0.293 123 F C 2.110 177.931 175.800 0.035 0.000 1.085 123 F CA 0.525 58.453 58.000 -0.119 0.000 1.390 123 F CB -0.490 38.432 39.000 -0.130 0.000 1.077 123 F HN 0.003 nan 8.300 nan 0.000 0.517 124 V N -0.267 119.737 119.914 0.150 0.000 3.506 124 V HA 0.243 4.382 4.120 0.033 0.000 0.263 124 V C 1.319 177.459 176.094 0.075 0.000 1.203 124 V CA 0.204 62.555 62.300 0.086 0.000 1.133 124 V CB -1.250 30.603 31.823 0.051 0.000 0.802 124 V HN 0.185 nan 8.190 nan 0.000 0.459 125 A N 0.435 123.302 122.820 0.078 0.000 2.565 125 A HA -0.047 4.293 4.320 0.033 0.000 0.237 125 A C 1.552 179.192 177.584 0.093 0.000 1.053 125 A CA 0.351 52.431 52.037 0.072 0.000 0.755 125 A CB -0.002 19.041 19.000 0.071 0.000 0.980 125 A HN 0.493 nan 8.150 nan 0.000 0.506 126 E N 1.791 122.032 120.200 0.069 0.000 2.118 126 E HA -0.162 4.208 4.350 0.033 0.000 0.195 126 E C 1.938 178.590 176.600 0.086 0.000 0.992 126 E CA 1.580 58.022 56.400 0.071 0.000 0.804 126 E CB -0.011 29.720 29.700 0.051 0.000 0.741 126 E HN 0.801 nan 8.360 nan 0.000 0.458 127 S N -0.170 115.579 115.700 0.082 0.000 2.387 127 S HA -0.162 4.328 4.470 0.033 0.000 0.230 127 S C 1.953 176.628 174.600 0.125 0.000 1.035 127 S CA 1.719 59.969 58.200 0.084 0.000 1.014 127 S CB -0.306 62.937 63.200 0.072 0.000 0.836 127 S HN 0.379 nan 8.310 nan 0.000 0.466 128 T N 2.045 116.706 114.554 0.180 0.000 2.770 128 T HA -0.071 4.299 4.350 0.033 0.000 0.263 128 T C 1.894 176.759 174.700 0.275 0.000 1.039 128 T CA 0.985 63.251 62.100 0.276 0.000 1.142 128 T CB -0.364 68.739 68.868 0.392 0.000 0.868 128 T HN 0.423 nan 8.240 nan 0.000 0.435 129 Q N 0.616 120.551 119.800 0.224 0.000 2.096 129 Q HA -0.112 4.247 4.340 0.033 0.000 0.208 129 Q C 2.362 178.471 176.000 0.182 0.000 0.993 129 Q CA 1.427 57.347 55.803 0.194 0.000 0.862 129 Q CB -0.515 28.296 28.738 0.121 0.000 0.915 129 Q HN 0.471 nan 8.270 nan 0.000 0.416 130 L N -0.113 121.198 121.223 0.147 0.000 2.156 130 L HA -0.158 4.202 4.340 0.033 0.000 0.208 130 L C 2.337 179.302 176.870 0.158 0.000 1.095 130 L CA 0.305 55.225 54.840 0.134 0.000 0.770 130 L CB -0.369 41.747 42.059 0.095 0.000 0.914 130 L HN 0.283 nan 8.230 nan 0.000 0.439 131 L N -0.477 120.832 121.223 0.144 0.000 2.093 131 L HA -0.184 4.176 4.340 0.033 0.000 0.208 131 L C 2.488 179.481 176.870 0.206 0.000 1.085 131 L CA 1.758 56.678 54.840 0.133 0.000 0.755 131 L CB -0.396 41.720 42.059 0.095 0.000 0.904 131 L HN 0.138 nan 8.230 nan 0.000 0.435 132 M N -0.778 118.969 119.600 0.244 0.000 2.099 132 M HA -0.197 4.303 4.480 0.033 0.000 0.262 132 M C 2.336 178.772 176.300 0.227 0.000 1.067 132 M CA 1.539 57.005 55.300 0.277 0.000 1.124 132 M CB -1.073 31.753 32.600 0.377 0.000 1.353 132 M HN 0.139 nan 8.290 nan 0.000 0.410 133 K N -0.213 120.310 120.400 0.205 0.000 2.044 133 K HA -0.216 4.124 4.320 0.033 0.000 0.210 133 K C 1.959 178.645 176.600 0.143 0.000 1.049 133 K CA 1.647 58.030 56.287 0.160 0.000 0.927 133 K CB -0.730 31.855 32.500 0.142 0.000 0.713 133 K HN 0.264 nan 8.250 nan 0.000 0.443 134 Y N 0.371 120.692 120.300 0.035 0.000 2.207 134 Y HA -0.164 4.405 4.550 0.032 0.000 0.287 134 Y C 1.423 177.291 175.900 -0.055 0.000 1.156 134 Y CA 1.595 59.691 58.100 -0.007 0.000 1.182 134 Y CB 0.087 38.538 38.460 -0.014 0.000 0.979 134 Y HN 0.014 nan 8.280 nan 0.000 0.521 135 L N -1.022 120.254 121.223 0.087 0.000 2.509 135 L HA 0.148 4.508 4.340 0.033 0.000 0.222 135 L C 1.797 178.618 176.870 -0.082 0.000 1.123 135 L CA 0.749 55.505 54.840 -0.139 0.000 0.856 135 L CB -0.411 41.533 42.059 -0.192 0.000 0.985 135 L HN 0.506 nan 8.230 nan 0.000 0.456 136 G N 0.409 109.230 108.800 0.034 0.000 2.159 136 G HA2 -0.246 3.734 3.960 0.033 0.000 0.256 136 G HA3 -0.246 3.734 3.960 0.033 0.000 0.256 136 G C 0.210 175.220 174.900 0.183 0.000 0.977 136 G CA -0.284 44.871 45.100 0.091 0.000 0.652 136 G HN 0.123 nan 8.290 nan 0.000 0.531 137 I N 1.295 122.012 120.570 0.246 0.000 2.496 137 I HA 0.275 4.465 4.170 0.033 0.000 0.285 137 I C 0.776 177.065 176.117 0.287 0.000 1.080 137 I CA -0.971 60.518 61.300 0.316 0.000 1.404 137 I CB 1.217 39.467 38.000 0.416 0.000 1.403 137 I HN 0.308 nan 8.210 nan 0.000 0.539 138 E N 7.004 127.375 120.200 0.284 0.000 2.130 138 E HA 0.126 4.496 4.350 0.033 0.000 0.284 138 E C -0.958 175.852 176.600 0.349 0.000 1.018 138 E CA -0.306 56.252 56.400 0.264 0.000 0.817 138 E CB 0.507 30.331 29.700 0.207 0.000 1.078 138 E HN 0.659 nan 8.360 nan 0.000 0.396 139 H N 3.570 122.759 119.070 0.198 0.000 2.646 139 H HA 0.313 4.887 4.556 0.030 0.000 0.328 139 H C -1.203 174.211 175.328 0.143 0.000 0.998 139 H CA -0.724 55.439 56.048 0.193 0.000 1.225 139 H CB 1.294 31.182 29.762 0.209 0.000 1.457 139 H HN 0.348 nan 8.280 nan 0.000 0.505 140 T N 4.327 119.034 114.554 0.256 0.000 2.794 140 T HA 0.236 4.606 4.350 0.033 0.000 0.280 140 T C 0.000 174.696 174.700 -0.008 0.000 0.987 140 T CA -0.668 61.474 62.100 0.070 0.000 0.993 140 T CB 1.318 70.265 68.868 0.131 0.000 0.939 140 T HN 0.704 nan 8.240 nan 0.000 0.449 141 T N 0.049 114.540 114.554 -0.106 0.000 2.856 141 T HA 0.885 5.255 4.350 0.033 0.000 0.283 141 T C 0.037 174.728 174.700 -0.015 0.000 1.008 141 T CA -0.766 61.292 62.100 -0.070 0.000 0.997 141 T CB 1.963 70.772 68.868 -0.099 0.000 0.992 141 T HN 0.890 nan 8.240 nan 0.000 0.454 149 S N 1.100 116.807 115.700 0.013 0.000 2.557 149 S HA 0.489 4.979 4.470 0.033 0.000 0.291 149 S C -0.678 173.927 174.600 0.009 0.000 1.116 149 S CA -0.474 57.733 58.200 0.011 0.000 0.992 149 S CB 1.677 64.884 63.200 0.011 0.000 1.028 149 S HN 0.537 nan 8.310 nan 0.000 0.484 150 Q N 1.985 121.789 119.800 0.007 0.000 2.339 150 Q HA 0.120 4.480 4.340 0.033 0.000 0.308 150 Q C 0.394 176.389 176.000 -0.008 0.000 1.097 150 Q CA 0.056 55.859 55.803 0.001 0.000 1.007 150 Q CB 0.233 28.971 28.738 0.000 0.000 1.051 150 Q HN 0.729 nan 8.270 nan 0.000 0.381 151 A N 2.698 125.508 122.820 -0.017 0.000 2.425 151 A HA -0.011 4.329 4.320 0.033 0.000 0.242 151 A C 0.968 178.519 177.584 -0.054 0.000 1.077 151 A CA -0.499 51.521 52.037 -0.028 0.000 0.781 151 A CB 0.282 19.263 19.000 -0.032 0.000 1.020 151 A HN 0.857 nan 8.150 nan 0.000 0.494 152 L N 3.102 124.297 121.223 -0.048 0.000 2.010 152 L HA -0.183 4.177 4.340 0.033 0.000 0.219 152 L C 2.323 179.122 176.870 -0.117 0.000 1.077 152 L CA 2.691 57.493 54.840 -0.064 0.000 0.773 152 L CB -0.786 41.243 42.059 -0.049 0.000 0.892 152 L HN 0.582 nan 8.230 nan 0.000 0.436 153 V N -0.314 119.507 119.914 -0.155 0.000 2.490 153 V HA -0.215 3.925 4.120 0.033 0.000 0.250 153 V C 2.512 178.277 176.094 -0.548 0.000 1.061 153 V CA 1.822 63.952 62.300 -0.283 0.000 1.064 153 V CB -0.401 31.279 31.823 -0.238 0.000 0.670 153 V HN 0.590 nan 8.190 nan 0.000 0.461 154 E N -0.027 119.974 120.200 -0.332 0.000 2.047 154 E HA -0.215 4.155 4.350 0.033 0.000 0.191 154 E C 2.344 178.853 176.600 -0.151 0.000 0.987 154 E CA 1.210 57.462 56.400 -0.247 0.000 0.799 154 E CB -0.337 29.330 29.700 -0.055 0.000 0.752 154 E HN 0.603 nan 8.360 nan 0.000 0.449 155 R N 0.375 120.814 120.500 -0.101 0.000 2.103 155 R HA -0.116 4.244 4.340 0.033 0.000 0.242 155 R C 2.452 178.727 176.300 -0.042 0.000 1.142 155 R CA 1.746 57.818 56.100 -0.047 0.000 0.960 155 R CB -0.633 29.645 30.300 -0.036 0.000 0.858 155 R HN 0.155 nan 8.270 nan 0.000 0.439 156 T N 0.282 114.772 114.554 -0.106 0.000 2.746 156 T HA -0.133 4.237 4.350 0.033 0.000 0.267 156 T C 1.479 176.210 174.700 0.053 0.000 1.039 156 T CA 1.339 63.408 62.100 -0.051 0.000 1.142 156 T CB -0.331 68.489 68.868 -0.080 0.000 0.866 156 T HN 0.333 nan 8.240 nan 0.000 0.444 157 H N 1.805 120.897 119.070 0.037 0.000 2.321 157 H HA -0.078 4.487 4.556 0.015 0.000 0.295 157 H C 2.595 177.965 175.328 0.070 0.000 1.102 157 H CA 1.437 57.520 56.048 0.057 0.000 1.266 157 H CB -0.482 29.319 29.762 0.065 0.000 1.363 157 H HN 0.353 nan 8.280 nan 0.000 0.492 158 Q N -0.127 119.783 119.800 0.183 0.000 2.046 158 Q HA -0.061 4.298 4.340 0.033 0.000 0.200 158 Q C 2.404 178.464 176.000 0.100 0.000 0.975 158 Q CA 1.513 57.393 55.803 0.129 0.000 0.836 158 Q CB -0.892 27.900 28.738 0.090 0.000 0.896 158 Q HN 0.473 nan 8.270 nan 0.000 0.428 159 T N 2.128 116.726 114.554 0.074 0.000 2.720 159 T HA -0.130 4.239 4.350 0.033 0.000 0.268 159 T C 2.002 176.737 174.700 0.059 0.000 1.037 159 T CA 1.064 63.196 62.100 0.054 0.000 1.144 159 T CB -0.307 68.581 68.868 0.034 0.000 0.864 159 T HN 0.098 nan 8.240 nan 0.000 0.444 160 L N 0.530 121.798 121.223 0.076 0.000 2.023 160 L HA 0.000 4.360 4.340 0.033 0.000 0.205 160 L C 2.402 179.305 176.870 0.054 0.000 1.073 160 L CA 1.698 56.574 54.840 0.061 0.000 0.745 160 L CB -0.225 41.886 42.059 0.087 0.000 0.900 160 L HN 0.070 nan 8.230 nan 0.000 0.435 161 K N -0.543 119.929 120.400 0.121 0.000 2.057 161 K HA -0.195 4.144 4.320 0.033 0.000 0.207 161 K C 2.061 178.754 176.600 0.155 0.000 1.049 161 K CA 1.430 57.828 56.287 0.184 0.000 0.931 161 K CB -0.403 32.288 32.500 0.318 0.000 0.714 161 K HN 0.315 nan 8.250 nan 0.000 0.440 162 N N 0.448 119.223 118.700 0.125 0.000 2.049 162 N HA -0.186 4.574 4.740 0.033 0.000 0.198 162 N C 1.600 177.149 175.510 0.064 0.000 1.030 162 N CA 2.043 55.149 53.050 0.094 0.000 0.870 162 N CB -0.189 38.341 38.487 0.072 0.000 1.045 162 N HN 0.159 nan 8.380 nan 0.000 0.434 163 T N 1.884 116.459 114.554 0.036 0.000 2.857 163 T HA 0.029 4.399 4.350 0.033 0.000 0.266 163 T C 2.083 176.775 174.700 -0.013 0.000 1.048 163 T CA 0.224 62.333 62.100 0.015 0.000 1.139 163 T CB -0.064 68.806 68.868 0.004 0.000 0.874 163 T HN 0.174 nan 8.240 nan 0.000 0.455 164 L N 0.753 121.936 121.223 -0.067 0.000 2.042 164 L HA -0.155 4.205 4.340 0.033 0.000 0.210 164 L C 2.732 179.541 176.870 -0.101 0.000 1.076 164 L CA 1.536 56.268 54.840 -0.181 0.000 0.749 164 L CB -0.386 41.434 42.059 -0.400 0.000 0.893 164 L HN 0.343 nan 8.230 nan 0.000 0.432 165 E N -0.103 120.112 120.200 0.026 0.000 2.171 165 E HA -0.265 4.105 4.350 0.033 0.000 0.197 165 E C 2.019 178.678 176.600 0.098 0.000 0.997 165 E CA 1.370 57.859 56.400 0.149 0.000 0.810 165 E CB 0.199 30.014 29.700 0.192 0.000 0.738 165 E HN 0.402 nan 8.360 nan 0.000 0.467 166 K N -0.629 119.809 120.400 0.063 0.000 2.211 166 K HA 0.067 4.406 4.320 0.033 0.000 0.201 166 K C 1.869 178.510 176.600 0.069 0.000 1.052 166 K CA 0.459 56.782 56.287 0.060 0.000 0.973 166 K CB 0.299 32.829 32.500 0.049 0.000 0.766 166 K HN 0.159 nan 8.250 nan 0.000 0.466 167 L N 0.483 121.752 121.223 0.076 0.000 2.416 167 L HA 0.077 4.437 4.340 0.033 0.000 0.216 167 L C 2.033 179.042 176.870 0.232 0.000 1.098 167 L CA 0.176 55.118 54.840 0.170 0.000 0.840 167 L CB -0.185 41.981 42.059 0.179 0.000 0.981 167 L HN 0.093 nan 8.230 nan 0.000 0.462 168 I N 1.241 121.882 120.570 0.117 0.000 2.091 168 I HA -0.227 3.963 4.170 0.033 0.000 0.239 168 I C -0.207 176.001 176.117 0.151 0.000 1.061 168 I CA 1.770 63.153 61.300 0.137 0.000 1.317 168 I CB -1.283 36.793 38.000 0.128 0.000 1.031 168 I HN 0.199 nan 8.210 nan 0.000 0.401 169 P HA -0.193 nan 4.420 nan 0.000 0.219 169 P C 1.497 178.801 177.300 0.005 0.000 1.144 169 P CA 1.815 64.951 63.100 0.061 0.000 0.806 169 P CB -0.192 31.535 31.700 0.045 0.000 0.771 170 M N -2.987 116.593 119.600 -0.033 0.000 2.556 170 M HA 0.107 4.607 4.480 0.033 0.000 0.245 170 M C 0.026 176.002 176.300 -0.540 0.000 1.128 170 M CA 0.708 55.838 55.300 -0.284 0.000 1.069 170 M CB -0.073 32.289 32.600 -0.397 0.000 1.469 170 M HN -0.211 nan 8.290 nan 0.000 0.494 171 F N -1.226 118.722 119.950 -0.002 0.000 2.565 171 F HA 0.292 4.838 4.527 0.033 0.000 0.313 171 F C 0.810 176.620 175.800 0.016 0.000 1.091 171 F CA -1.165 56.833 58.000 -0.004 0.000 0.915 171 F CB 0.990 39.972 39.000 -0.030 0.000 1.208 171 F HN -0.200 nan 8.300 nan 0.000 0.453 172 N N 1.625 120.451 118.700 0.210 0.000 2.080 172 N HA 0.011 4.770 4.740 0.033 0.000 0.189 172 N C 0.225 175.829 175.510 0.157 0.000 1.036 172 N CA 1.202 54.338 53.050 0.144 0.000 0.846 172 N CB 0.088 38.639 38.487 0.107 0.000 1.015 172 N HN 0.649 nan 8.380 nan 0.000 0.423 173 A N -0.768 122.146 122.820 0.156 0.000 2.309 173 A HA 0.288 4.628 4.320 0.033 0.000 0.298 173 A C 0.537 178.191 177.584 0.117 0.000 1.165 173 A CA -0.588 51.528 52.037 0.130 0.000 0.821 173 A CB -0.201 18.853 19.000 0.090 0.000 1.102 173 A HN 0.449 nan 8.150 nan 0.000 0.500 174 F N 1.762 121.726 119.950 0.023 0.000 2.154 174 F HA -0.201 4.343 4.527 0.029 0.000 0.301 174 F C 1.735 177.498 175.800 -0.061 0.000 1.087 174 F CA 2.507 60.500 58.000 -0.011 0.000 1.274 174 F CB 0.077 39.079 39.000 0.004 0.000 1.009 174 F HN 0.752 nan 8.300 nan 0.000 0.485 175 E N -0.121 120.092 120.200 0.021 0.000 2.153 175 E HA -0.142 4.228 4.350 0.033 0.000 0.194 175 E C 2.324 178.780 176.600 -0.240 0.000 0.988 175 E CA 1.402 57.750 56.400 -0.087 0.000 0.811 175 E CB -0.426 29.289 29.700 0.026 0.000 0.746 175 E HN 0.334 nan 8.360 nan 0.000 0.466 176 S N 0.299 115.846 115.700 -0.254 0.000 2.387 176 S HA -0.034 4.456 4.470 0.033 0.000 0.226 176 S C 2.064 176.142 174.600 -0.870 0.000 1.026 176 S CA 0.709 58.644 58.200 -0.441 0.000 0.972 176 S CB -0.180 62.852 63.200 -0.280 0.000 0.814 176 S HN 0.402 nan 8.310 nan 0.000 0.477 177 A N 1.730 124.109 122.820 -0.736 0.000 1.877 177 A HA -0.043 4.296 4.320 0.033 0.000 0.216 177 A C 2.118 179.334 177.584 -0.613 0.000 1.186 177 A CA 1.297 52.917 52.037 -0.694 0.000 0.620 177 A CB -0.777 17.963 19.000 -0.432 0.000 0.822 177 A HN 0.391 nan 8.150 nan 0.000 0.443 178 L N -0.186 120.634 121.223 -0.671 0.000 2.017 178 L HA -0.087 4.273 4.340 0.033 0.000 0.208 178 L C 2.774 179.456 176.870 -0.314 0.000 1.073 178 L CA 2.176 56.718 54.840 -0.497 0.000 0.745 178 L CB -0.938 40.821 42.059 -0.499 0.000 0.894 178 L HN 0.375 nan 8.230 nan 0.000 0.432 179 A N -0.644 121.992 122.820 -0.306 0.000 1.892 179 A HA -0.171 4.168 4.320 0.033 0.000 0.218 179 A C 2.354 179.812 177.584 -0.210 0.000 1.188 179 A CA 1.884 53.798 52.037 -0.205 0.000 0.631 179 A CB -1.626 17.260 19.000 -0.189 0.000 0.822 179 A HN 0.535 nan 8.150 nan 0.000 0.447 180 G N -1.544 107.045 108.800 -0.353 0.000 2.418 180 G HA2 -0.154 3.826 3.960 0.033 0.000 0.217 180 G HA3 -0.154 3.826 3.960 0.033 0.000 0.217 180 G C 1.576 176.400 174.900 -0.126 0.000 1.158 180 G CA 1.614 46.569 45.100 -0.241 0.000 0.771 180 G HN 0.421 nan 8.290 nan 0.000 0.545 181 T N 1.453 115.906 114.554 -0.169 0.000 2.699 181 T HA -0.101 4.269 4.350 0.033 0.000 0.268 181 T C 2.398 177.064 174.700 -0.056 0.000 1.036 181 T CA 1.076 63.112 62.100 -0.106 0.000 1.147 181 T CB -0.249 68.528 68.868 -0.153 0.000 0.862 181 T HN 0.169 nan 8.240 nan 0.000 0.446 182 L N 0.145 121.335 121.223 -0.055 0.000 2.127 182 L HA -0.075 4.285 4.340 0.033 0.000 0.211 182 L C 2.398 179.277 176.870 0.016 0.000 1.089 182 L CA 1.239 56.082 54.840 0.006 0.000 0.757 182 L CB -0.641 41.444 42.059 0.045 0.000 0.899 182 L HN 0.329 nan 8.230 nan 0.000 0.434 183 I N -0.729 119.839 120.570 -0.003 0.000 2.233 183 I HA -0.220 3.970 4.170 0.033 0.000 0.243 183 I C 2.542 178.670 176.117 0.019 0.000 1.093 183 I CA 1.237 62.545 61.300 0.014 0.000 1.380 183 I CB -0.527 37.480 38.000 0.010 0.000 1.067 183 I HN 0.200 nan 8.210 nan 0.000 0.413 184 T N 1.608 116.170 114.554 0.013 0.000 2.665 184 T HA -0.167 4.202 4.350 0.033 0.000 0.268 184 T C 1.911 176.621 174.700 0.016 0.000 1.035 184 T CA 1.536 63.647 62.100 0.018 0.000 1.151 184 T CB -0.277 68.601 68.868 0.016 0.000 0.862 184 T HN 0.237 nan 8.240 nan 0.000 0.438 185 L N 0.446 121.677 121.223 0.014 0.000 2.127 185 L HA 0.072 4.431 4.340 0.033 0.000 0.203 185 L C 2.296 179.176 176.870 0.016 0.000 1.080 185 L CA 0.768 55.616 54.840 0.014 0.000 0.768 185 L CB -0.351 41.716 42.059 0.014 0.000 0.924 185 L HN 0.148 nan 8.230 nan 0.000 0.444 186 N N -0.292 118.423 118.700 0.025 0.000 2.415 186 N HA 0.085 4.845 4.740 0.033 0.000 0.176 186 N C 1.618 177.149 175.510 0.035 0.000 1.042 186 N CA 0.983 54.050 53.050 0.029 0.000 0.902 186 N CB 0.616 39.129 38.487 0.044 0.000 0.986 186 N HN 0.349 nan 8.380 nan 0.000 0.447 187 I N -0.531 120.058 120.570 0.033 0.000 4.197 187 I HA 0.088 4.278 4.170 0.033 0.000 0.307 187 I C 1.397 177.531 176.117 0.027 0.000 1.236 187 I CA 0.149 61.470 61.300 0.035 0.000 1.321 187 I CB 0.404 38.427 38.000 0.039 0.000 1.309 187 I HN -0.175 nan 8.210 nan 0.000 0.450 188 K N 1.206 121.620 120.400 0.024 0.000 2.242 188 K HA 0.136 4.476 4.320 0.033 0.000 0.200 188 K C 1.095 177.704 176.600 0.015 0.000 1.050 188 K CA 0.162 56.461 56.287 0.020 0.000 0.981 188 K CB -0.117 32.396 32.500 0.022 0.000 0.795 188 K HN 0.139 nan 8.250 nan 0.000 0.477 189 R N 2.260 122.768 120.500 0.013 0.000 2.585 189 R HA -0.014 4.346 4.340 0.033 0.000 0.275 189 R C -0.493 175.809 176.300 0.004 0.000 1.018 189 R CA 0.872 56.977 56.100 0.008 0.000 1.072 189 R CB 0.390 30.695 30.300 0.008 0.000 0.953 189 R HN -0.045 nan 8.270 nan 0.000 0.419 190 K N 1.879 122.279 120.400 -0.001 0.000 2.498 190 K HA 0.493 4.832 4.320 0.033 0.000 0.254 190 K C -0.670 175.923 176.600 -0.013 0.000 0.933 190 K CA -0.851 55.432 56.287 -0.006 0.000 0.806 190 K CB 2.486 34.983 32.500 -0.006 0.000 1.301 190 K HN 0.820 nan 8.250 nan 0.000 0.432 191 G N -0.507 108.281 108.800 -0.020 0.000 2.727 191 G HA2 0.607 4.587 3.960 0.033 0.000 0.289 191 G HA3 0.607 4.587 3.960 0.033 0.000 0.289 191 G C 0.203 175.081 174.900 -0.037 0.000 1.418 191 G CA 0.050 45.135 45.100 -0.026 0.000 0.818 191 G HN 0.728 nan 8.290 nan 0.000 0.486 192 G N -0.650 108.126 108.800 -0.040 0.000 2.675 192 G HA2 -0.282 3.698 3.960 0.033 0.000 0.312 192 G HA3 -0.282 3.698 3.960 0.033 0.000 0.312 192 G C 1.030 175.900 174.900 -0.051 0.000 1.186 192 G CA 0.909 45.978 45.100 -0.052 0.000 0.965 192 G HN 1.289 nan 8.290 nan 0.000 0.548 193 L N 2.203 123.390 121.223 -0.060 0.000 2.766 193 L HA 0.507 4.866 4.340 0.033 0.000 0.242 193 L C 1.356 178.198 176.870 -0.046 0.000 1.136 193 L CA 0.520 55.325 54.840 -0.057 0.000 0.933 193 L CB 0.619 42.633 42.059 -0.074 0.000 1.241 193 L HN 0.674 nan 8.230 nan 0.000 0.522 194 G N 0.427 109.203 108.800 -0.039 0.000 2.574 194 G HA2 0.475 4.455 3.960 0.033 0.000 0.306 194 G HA3 0.475 4.455 3.960 0.033 0.000 0.306 194 G C -0.100 174.779 174.900 -0.035 0.000 1.334 194 G CA -0.165 44.912 45.100 -0.038 0.000 0.954 194 G HN -0.020 nan 8.290 nan 0.000 0.500 195 T N -0.493 114.033 114.554 -0.047 0.000 2.847 195 T HA 0.711 5.081 4.350 0.033 0.000 0.279 195 T C 0.787 175.475 174.700 -0.020 0.000 0.984 195 T CA -0.341 61.735 62.100 -0.039 0.000 0.988 195 T CB 1.533 70.357 68.868 -0.073 0.000 1.040 195 T HN 0.872 nan 8.240 nan 0.000 0.528 196 S N -0.089 115.610 115.700 -0.001 0.000 2.638 196 S HA 0.507 4.997 4.470 0.033 0.000 0.298 196 S C -2.162 172.453 174.600 0.025 0.000 1.111 196 S CA -1.660 56.547 58.200 0.011 0.000 1.027 196 S CB 1.349 64.563 63.200 0.024 0.000 1.064 196 S HN 0.433 nan 8.310 nan 0.000 0.525 197 P HA -0.195 nan 4.420 nan 0.000 0.217 197 P C 1.539 178.891 177.300 0.086 0.000 1.151 197 P CA 1.401 64.519 63.100 0.031 0.000 0.849 197 P CB -0.021 31.679 31.700 0.000 0.000 0.787 198 M N -0.842 118.812 119.600 0.091 0.000 2.132 198 M HA -0.162 4.338 4.480 0.033 0.000 0.263 198 M C 1.311 177.716 176.300 0.176 0.000 1.065 198 M CA 1.834 57.226 55.300 0.154 0.000 1.122 198 M CB -0.420 32.252 32.600 0.121 0.000 1.365 198 M HN -0.197 nan 8.290 nan 0.000 0.411 199 D N 0.388 120.855 120.400 0.112 0.000 2.182 199 D HA -0.148 4.512 4.640 0.033 0.000 0.201 199 D C 1.832 178.217 176.300 0.142 0.000 0.986 199 D CA 1.238 55.301 54.000 0.104 0.000 0.847 199 D CB -0.145 40.680 40.800 0.043 0.000 0.942 199 D HN 0.365 nan 8.370 nan 0.000 0.467 200 I N 0.012 120.659 120.570 0.127 0.000 2.480 200 I HA -0.115 4.075 4.170 0.033 0.000 0.251 200 I C 2.116 178.363 176.117 0.217 0.000 1.124 200 I CA 0.302 61.685 61.300 0.139 0.000 1.444 200 I CB -1.063 36.973 38.000 0.061 0.000 1.098 200 I HN -0.086 nan 8.210 nan 0.000 0.428 201 F N 1.756 121.747 119.950 0.068 0.000 2.113 201 F HA -0.142 4.405 4.527 0.033 0.000 0.297 201 F C 2.420 178.277 175.800 0.094 0.000 1.103 201 F CA 1.580 59.615 58.000 0.058 0.000 1.248 201 F CB -0.260 38.762 39.000 0.037 0.000 0.999 201 F HN -0.089 nan 8.300 nan 0.000 0.475 202 I N -0.614 120.055 120.570 0.165 0.000 2.142 202 I HA -0.309 3.881 4.170 0.033 0.000 0.240 202 I C 2.364 178.475 176.117 -0.010 0.000 1.078 202 I CA 1.646 62.969 61.300 0.039 0.000 1.343 202 I CB -0.662 37.422 38.000 0.141 0.000 1.046 202 I HN 0.225 nan 8.210 nan 0.000 0.405 203 F N 2.115 122.034 119.950 -0.052 0.000 2.087 203 F HA -0.340 4.206 4.527 0.032 0.000 0.299 203 F C 2.095 177.847 175.800 -0.081 0.000 1.100 203 F CA 2.347 60.315 58.000 -0.054 0.000 1.226 203 F CB -0.621 38.359 39.000 -0.033 0.000 0.983 203 F HN 0.099 nan 8.300 nan 0.000 0.479 204 N N -0.095 118.557 118.700 -0.080 0.000 2.142 204 N HA -0.167 4.592 4.740 0.033 0.000 0.186 204 N C 1.740 177.085 175.510 -0.275 0.000 1.023 204 N CA 1.078 54.018 53.050 -0.183 0.000 0.852 204 N CB -0.120 38.344 38.487 -0.038 0.000 0.998 204 N HN 0.062 nan 8.380 nan 0.000 0.424 205 K N 1.095 121.279 120.400 -0.359 0.000 2.020 205 K HA -0.190 4.150 4.320 0.033 0.000 0.212 205 K C 1.964 178.423 176.600 -0.235 0.000 1.050 205 K CA 1.273 57.365 56.287 -0.325 0.000 0.929 205 K CB -0.513 31.755 32.500 -0.387 0.000 0.714 205 K HN 0.219 nan 8.250 nan 0.000 0.443 206 E N 1.059 121.117 120.200 -0.237 0.000 2.110 206 E HA -0.175 4.195 4.350 0.033 0.000 0.193 206 E C 1.860 178.318 176.600 -0.238 0.000 0.988 206 E CA 1.353 57.629 56.400 -0.208 0.000 0.804 206 E CB -0.014 29.582 29.700 -0.174 0.000 0.745 206 E HN 0.150 nan 8.360 nan 0.000 0.458 207 Q N 0.315 119.905 119.800 -0.351 0.000 2.096 207 Q HA -0.172 4.188 4.340 0.033 0.000 0.204 207 Q C 2.201 178.117 176.000 -0.141 0.000 0.982 207 Q CA 1.623 57.264 55.803 -0.270 0.000 0.850 207 Q CB -0.393 28.158 28.738 -0.311 0.000 0.901 207 Q HN 0.539 nan 8.270 nan 0.000 0.422 208 Q N -0.122 119.594 119.800 -0.140 0.000 2.167 208 Q HA -0.082 4.277 4.340 0.033 0.000 0.202 208 Q C 2.152 178.096 176.000 -0.093 0.000 0.970 208 Q CA 0.726 56.466 55.803 -0.105 0.000 0.855 208 Q CB 0.001 28.673 28.738 -0.111 0.000 0.911 208 Q HN 0.236 nan 8.270 nan 0.000 0.438 209 R N 0.576 121.014 120.500 -0.104 0.000 2.073 209 R HA -0.047 4.312 4.340 0.033 0.000 0.229 209 R C 2.043 178.301 176.300 -0.069 0.000 1.120 209 R CA 0.834 56.885 56.100 -0.082 0.000 0.967 209 R CB -0.069 30.181 30.300 -0.084 0.000 0.862 209 R HN 0.247 nan 8.270 nan 0.000 0.436 210 I N 0.779 121.303 120.570 -0.078 0.000 2.567 210 I HA -0.263 3.927 4.170 0.033 0.000 0.257 210 I C 1.966 178.056 176.117 -0.044 0.000 1.184 210 I CA 1.318 62.582 61.300 -0.060 0.000 1.451 210 I CB -0.081 37.877 38.000 -0.070 0.000 1.089 210 I HN 0.297 nan 8.210 nan 0.000 0.441 211 Q N -0.289 119.483 119.800 -0.046 0.000 2.376 211 Q HA -0.083 4.277 4.340 0.033 0.000 0.206 211 Q C 2.045 178.024 176.000 -0.035 0.000 0.921 211 Q CA 0.498 56.281 55.803 -0.033 0.000 0.911 211 Q CB 0.253 28.972 28.738 -0.031 0.000 1.032 211 Q HN 0.554 nan 8.270 nan 0.000 0.510 212 Q N 0.268 120.043 119.800 -0.041 0.000 2.033 212 Q HA -0.149 4.211 4.340 0.033 0.000 0.196 212 Q C 2.445 178.427 176.000 -0.030 0.000 0.970 212 Q CA 1.699 57.481 55.803 -0.036 0.000 0.828 212 Q CB -0.221 28.494 28.738 -0.040 0.000 0.895 212 Q HN 0.422 nan 8.270 nan 0.000 0.440 213 Q N 0.422 120.203 119.800 -0.032 0.000 2.368 213 Q HA -0.150 4.210 4.340 0.033 0.000 0.210 213 Q C 1.969 177.956 176.000 -0.022 0.000 0.982 213 Q CA 1.837 57.624 55.803 -0.027 0.000 0.884 213 Q CB -1.146 27.575 28.738 -0.029 0.000 0.933 213 Q HN 0.595 nan 8.270 nan 0.000 0.460 214 S N -0.608 115.080 115.700 -0.021 0.000 2.371 214 S HA 0.471 4.960 4.470 0.033 0.000 0.219 214 S C 1.471 176.063 174.600 -0.014 0.000 1.040 214 S CA 1.530 59.721 58.200 -0.016 0.000 0.958 214 S CB 0.004 63.197 63.200 -0.013 0.000 0.860 214 S HN 0.965 nan 8.310 nan 0.000 0.487 215 K N 0.000 120.390 120.400 -0.016 0.000 2.780 215 K HA 0.000 4.340 4.320 0.033 0.000 0.191 215 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 215 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543