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 3hb7_1_E DATA FIRST_RESID 2 DATA SEQUENCE AKHAILVIDX LNDFVGEKAP LRCPGGETII PDLQKIFEWV RGREGDDIHL DATA SEQUENCE VHIQEAHRKX XXXXXXXXLH AVKGTWGSDF IPELYPQEDE YIVQKRRHSG DATA SEQUENCE FAHTDLDLYL KEEGIDTVVL TGVWTNVCVR STATDALANA YKVITLSDGT DATA SEQUENCE ASKTEEXHEY GLNDLSIFTK VXTVDQYIQA WENDEDPWVG GGDAQNKV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.757 177.584 0.288 0.000 1.274 2 A CA 0.000 52.147 52.037 0.183 0.000 0.836 2 A CB 0.000 19.067 19.000 0.112 0.000 0.831 3 K N 1.602 122.179 120.400 0.295 0.000 2.378 3 K HA 0.637 4.957 4.320 0.000 0.000 0.252 3 K C -1.254 175.596 176.600 0.417 0.000 0.931 3 K CA -0.571 55.873 56.287 0.262 0.000 0.794 3 K CB 1.664 34.213 32.500 0.081 0.000 1.181 3 K HN 0.921 nan 8.250 nan 0.000 0.425 4 H N 0.076 119.239 119.070 0.155 0.000 2.690 4 H HA 0.540 5.096 4.556 0.000 0.000 0.368 4 H C -1.093 174.271 175.328 0.060 0.000 1.150 4 H CA -1.163 54.989 56.048 0.174 0.000 1.174 4 H CB 2.221 32.221 29.762 0.397 0.000 1.684 4 H HN 0.621 nan 8.280 nan 0.000 0.538 5 A N 3.680 126.568 122.820 0.113 0.000 2.331 5 A HA 0.530 4.850 4.320 0.000 0.000 0.320 5 A C -0.621 176.994 177.584 0.052 0.000 1.138 5 A CA -0.627 51.447 52.037 0.063 0.000 0.790 5 A CB 0.650 19.643 19.000 -0.012 0.000 1.206 5 A HN 0.607 nan 8.150 nan 0.000 0.470 6 I N 3.183 123.781 120.570 0.048 0.000 2.339 6 I HA 0.271 4.441 4.170 0.000 0.000 0.290 6 I C -0.794 175.292 176.117 -0.052 0.000 0.994 6 I CA -0.311 60.996 61.300 0.013 0.000 1.191 6 I CB 1.420 39.451 38.000 0.053 0.000 1.343 6 I HN 0.494 nan 8.210 nan 0.000 0.458 7 L N 7.150 128.348 121.223 -0.042 0.000 2.264 7 L HA 0.474 4.814 4.340 0.000 0.000 0.289 7 L C -0.453 176.405 176.870 -0.020 0.000 1.044 7 L CA -0.829 53.975 54.840 -0.060 0.000 0.807 7 L CB 1.423 43.456 42.059 -0.044 0.000 1.192 7 L HN 0.278 nan 8.230 nan 0.000 0.425 8 V N 5.393 125.285 119.914 -0.036 0.000 2.328 8 V HA 0.378 4.498 4.120 0.000 0.000 0.278 8 V C 0.124 176.289 176.094 0.119 0.000 1.021 8 V CA -0.227 62.112 62.300 0.066 0.000 0.838 8 V CB 1.539 33.427 31.823 0.108 0.000 0.999 8 V HN 0.525 nan 8.190 nan 0.000 0.447 9 I N 5.065 125.710 120.570 0.125 0.000 2.328 9 I HA 0.458 4.628 4.170 0.000 0.000 0.287 9 I C -0.112 176.103 176.117 0.164 0.000 1.012 9 I CA -0.033 61.344 61.300 0.129 0.000 1.195 9 I CB 0.939 38.994 38.000 0.091 0.000 1.350 9 I HN 0.622 nan 8.210 nan 0.000 0.464 13 N N 0.269 118.657 118.700 -0.520 0.000 2.166 13 N HA -0.139 4.601 4.740 0.000 0.000 0.186 13 N C 0.869 176.051 175.510 -0.547 0.000 1.019 13 N CA 1.470 54.077 53.050 -0.738 0.000 0.856 13 N CB -0.033 37.394 38.487 -1.765 0.000 0.993 13 N HN 0.578 nan 8.380 nan 0.000 0.426 14 D N -0.436 119.603 120.400 -0.602 0.000 2.144 14 D HA -0.064 4.576 4.640 0.000 0.000 0.200 14 D C 1.181 177.296 176.300 -0.308 0.000 0.978 14 D CA 0.845 54.548 54.000 -0.496 0.000 0.833 14 D CB -0.038 40.286 40.800 -0.793 0.000 0.961 14 D HN 0.260 nan 8.370 nan 0.000 0.470 15 F N -0.343 119.615 119.950 0.013 0.000 2.678 15 F HA 0.170 4.697 4.527 0.000 0.000 0.291 15 F C 0.764 176.591 175.800 0.044 0.000 1.123 15 F CA -0.242 57.798 58.000 0.068 0.000 1.395 15 F CB 0.030 39.100 39.000 0.116 0.000 1.121 15 F HN -0.329 nan 8.300 nan 0.000 0.592 16 V N 0.187 120.190 119.914 0.148 0.000 2.459 16 V HA 0.835 4.955 4.120 0.000 0.000 0.295 16 V C 0.334 176.468 176.094 0.066 0.000 1.029 16 V CA -0.588 61.770 62.300 0.098 0.000 0.874 16 V CB 0.633 32.503 31.823 0.078 0.000 0.985 16 V HN 0.428 nan 8.190 nan 0.000 0.438 17 G N 3.060 111.895 108.800 0.059 0.000 2.539 17 G HA2 0.336 4.296 3.960 0.000 0.000 0.686 17 G HA3 0.336 4.296 3.960 0.000 0.000 0.686 17 G C 0.150 175.085 174.900 0.057 0.000 1.258 17 G CA 0.399 45.532 45.100 0.055 0.000 0.846 17 G HN 1.048 nan 8.290 nan 0.000 0.647 18 E N -0.315 119.912 120.200 0.045 0.000 2.110 18 E HA 0.140 4.490 4.350 0.000 0.000 0.193 18 E C 2.469 179.099 176.600 0.050 0.000 0.988 18 E CA 2.786 59.209 56.400 0.037 0.000 0.804 18 E CB -0.556 29.160 29.700 0.026 0.000 0.745 18 E HN 2.094 nan 8.360 nan 0.000 0.458 19 K N -0.259 120.180 120.400 0.066 0.000 2.387 19 K HA 0.761 5.081 4.320 0.000 0.000 0.198 19 K C 1.163 177.829 176.600 0.110 0.000 1.022 19 K CA 0.538 56.870 56.287 0.074 0.000 1.128 19 K CB -0.531 32.007 32.500 0.063 0.000 0.853 19 K HN 0.816 nan 8.250 nan 0.000 0.523 20 A N 1.905 124.798 122.820 0.122 0.000 2.477 20 A HA 0.464 4.784 4.320 0.000 0.000 0.246 20 A C -1.361 176.300 177.584 0.129 0.000 1.078 20 A CA -0.857 51.267 52.037 0.144 0.000 0.770 20 A CB 0.414 19.482 19.000 0.114 0.000 1.011 20 A HN 0.221 nan 8.150 nan 0.000 0.494 21 P HA -0.060 nan 4.420 nan 0.000 0.217 21 P C 0.318 177.694 177.300 0.127 0.000 1.150 21 P CA 1.131 64.300 63.100 0.115 0.000 0.832 21 P CB 0.103 31.874 31.700 0.117 0.000 0.787 22 L N -0.908 120.416 121.223 0.169 0.000 3.100 22 L HA 0.284 4.624 4.340 0.000 0.000 0.259 22 L C 0.774 177.835 176.870 0.319 0.000 1.316 22 L CA -0.777 54.225 54.840 0.270 0.000 0.992 22 L CB -0.096 42.215 42.059 0.420 0.000 1.390 22 L HN -0.106 nan 8.230 nan 0.000 0.550 23 R N 0.530 121.148 120.500 0.197 0.000 2.585 23 R HA 0.028 4.368 4.340 0.000 0.000 0.275 23 R C -0.431 175.951 176.300 0.136 0.000 1.018 23 R CA 0.088 56.284 56.100 0.160 0.000 1.072 23 R CB 0.765 31.118 30.300 0.088 0.000 0.953 23 R HN 0.366 nan 8.270 nan 0.000 0.419 24 C N 8.700 128.067 119.300 0.112 0.000 2.239 24 C HA 0.453 4.913 4.460 0.000 0.000 0.323 24 C C -1.443 173.477 174.990 -0.117 0.000 1.205 24 C CA -2.446 56.527 59.018 -0.074 0.000 1.584 24 C CB 0.883 28.562 27.740 -0.101 0.000 2.201 24 C HN 0.777 nan 8.230 nan 0.000 0.475 25 P HA -0.017 nan 4.420 nan 0.000 0.216 25 P C 1.614 178.837 177.300 -0.129 0.000 1.150 25 P CA 1.824 64.856 63.100 -0.113 0.000 0.837 25 P CB 0.047 31.671 31.700 -0.127 0.000 0.786 26 G N -0.519 108.162 108.800 -0.198 0.000 2.470 26 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 26 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 26 G C 1.739 176.550 174.900 -0.148 0.000 1.121 26 G CA 0.832 45.815 45.100 -0.196 0.000 0.766 26 G HN 0.346 nan 8.290 nan 0.000 0.553 27 G N 1.547 110.281 108.800 -0.111 0.000 2.418 27 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 27 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 27 G C 1.611 176.488 174.900 -0.039 0.000 1.158 27 G CA 1.185 46.253 45.100 -0.054 0.000 0.771 27 G HN 0.637 nan 8.290 nan 0.000 0.545 28 E N 0.633 120.813 120.200 -0.032 0.000 2.153 28 E HA -0.201 4.149 4.350 0.000 0.000 0.194 28 E C 2.324 178.901 176.600 -0.039 0.000 0.988 28 E CA 1.690 58.076 56.400 -0.023 0.000 0.811 28 E CB -0.986 28.706 29.700 -0.014 0.000 0.746 28 E HN 0.477 nan 8.360 nan 0.000 0.466 29 T N 0.737 115.256 114.554 -0.058 0.000 2.977 29 T HA -0.089 4.261 4.350 0.000 0.000 0.271 29 T C 1.959 176.619 174.700 -0.066 0.000 1.105 29 T CA 1.132 63.195 62.100 -0.063 0.000 1.116 29 T CB -0.675 68.145 68.868 -0.079 0.000 0.878 29 T HN 0.489 nan 8.240 nan 0.000 0.509 30 I N -2.781 117.746 120.570 -0.072 0.000 3.956 30 I HA 0.404 4.574 4.170 0.000 0.000 0.333 30 I C 1.892 177.970 176.117 -0.065 0.000 1.302 30 I CA -0.350 60.907 61.300 -0.071 0.000 1.122 30 I CB -0.369 37.581 38.000 -0.083 0.000 1.013 30 I HN 0.079 nan 8.210 nan 0.000 0.405 31 I N 2.352 122.886 120.570 -0.061 0.000 2.179 31 I HA -0.116 4.054 4.170 0.000 0.000 0.242 31 I C -0.210 175.856 176.117 -0.086 0.000 1.088 31 I CA 1.763 63.017 61.300 -0.076 0.000 1.357 31 I CB -1.240 36.728 38.000 -0.053 0.000 1.051 31 I HN 0.238 nan 8.210 nan 0.000 0.409 32 P HA -0.137 nan 4.420 nan 0.000 0.216 32 P C 0.821 178.097 177.300 -0.041 0.000 1.153 32 P CA 1.545 64.620 63.100 -0.042 0.000 0.848 32 P CB -0.081 31.603 31.700 -0.027 0.000 0.787 33 D N -0.957 119.420 120.400 -0.039 0.000 2.144 33 D HA -0.107 4.533 4.640 0.000 0.000 0.199 33 D C 1.922 178.207 176.300 -0.026 0.000 0.984 33 D CA 0.846 54.832 54.000 -0.023 0.000 0.834 33 D CB -0.606 40.182 40.800 -0.020 0.000 0.955 33 D HN 0.101 nan 8.370 nan 0.000 0.465 34 L N 0.362 121.536 121.223 -0.081 0.000 2.056 34 L HA -0.171 4.169 4.340 0.000 0.000 0.207 34 L C 2.383 179.088 176.870 -0.275 0.000 1.078 34 L CA 1.166 55.915 54.840 -0.152 0.000 0.749 34 L CB -0.435 41.486 42.059 -0.231 0.000 0.901 34 L HN 0.102 nan 8.230 nan 0.000 0.433 35 Q N -0.112 119.526 119.800 -0.269 0.000 2.124 35 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 35 Q C 2.247 178.269 176.000 0.037 0.000 0.977 35 Q CA 1.405 57.099 55.803 -0.182 0.000 0.850 35 Q CB -0.052 28.624 28.738 -0.105 0.000 0.901 35 Q HN 0.347 nan 8.270 nan 0.000 0.429 36 K N 0.932 121.358 120.400 0.043 0.000 2.026 36 K HA -0.181 4.139 4.320 0.000 0.000 0.208 36 K C 1.998 178.723 176.600 0.209 0.000 1.048 36 K CA 1.165 57.514 56.287 0.105 0.000 0.929 36 K CB -0.176 32.358 32.500 0.058 0.000 0.713 36 K HN 0.173 nan 8.250 nan 0.000 0.439 37 I N 0.503 121.207 120.570 0.223 0.000 2.315 37 I HA -0.238 3.932 4.170 0.000 0.000 0.248 37 I C 1.913 178.333 176.117 0.506 0.000 1.117 37 I CA 1.085 62.602 61.300 0.362 0.000 1.404 37 I CB -0.025 38.157 38.000 0.305 0.000 1.071 37 I HN 0.199 nan 8.210 nan 0.000 0.419 38 F N 0.961 121.010 119.950 0.165 0.000 2.075 38 F HA -0.286 4.241 4.527 0.000 0.000 0.297 38 F C 2.921 178.794 175.800 0.120 0.000 1.113 38 F CA 1.358 59.434 58.000 0.126 0.000 1.218 38 F CB -0.725 38.333 39.000 0.096 0.000 0.984 38 F HN 0.169 nan 8.300 nan 0.000 0.472 39 E N -0.239 120.166 120.200 0.342 0.000 2.077 39 E HA -0.315 4.035 4.350 0.000 0.000 0.193 39 E C 1.543 178.260 176.600 0.195 0.000 0.989 39 E CA 1.491 58.017 56.400 0.211 0.000 0.800 39 E CB -1.774 28.033 29.700 0.177 0.000 0.746 39 E HN 0.659 nan 8.360 nan 0.000 0.452 40 W N 0.417 121.762 121.300 0.075 0.000 2.355 40 W HA -0.133 4.527 4.660 0.000 0.000 0.309 40 W C 2.199 178.717 176.519 -0.002 0.000 1.206 40 W CA 1.953 59.319 57.345 0.036 0.000 1.284 40 W CB -0.346 29.144 29.460 0.049 0.000 1.145 40 W HN 0.139 nan 8.180 nan 0.000 0.502 41 V N 1.290 121.187 119.914 -0.027 0.000 2.358 41 V HA -0.282 3.838 4.120 0.000 0.000 0.246 41 V C 2.486 178.381 176.094 -0.332 0.000 1.047 41 V CA 2.371 64.448 62.300 -0.371 0.000 1.035 41 V CB -0.716 31.073 31.823 -0.057 0.000 0.658 41 V HN 0.125 nan 8.190 nan 0.000 0.452 42 R N -0.016 120.386 120.500 -0.163 0.000 2.096 42 R HA -0.089 4.251 4.340 0.000 0.000 0.235 42 R C 2.392 178.594 176.300 -0.164 0.000 1.127 42 R CA 1.415 57.431 56.100 -0.141 0.000 0.968 42 R CB -0.839 29.427 30.300 -0.058 0.000 0.861 42 R HN 0.582 nan 8.270 nan 0.000 0.440 43 G N 0.687 109.386 108.800 -0.168 0.000 2.432 43 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 43 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 43 G C 0.548 175.295 174.900 -0.256 0.000 1.135 43 G CA -0.083 44.916 45.100 -0.168 0.000 0.767 43 G HN 0.178 nan 8.290 nan 0.000 0.550 44 R N 1.267 121.513 120.500 -0.424 0.000 2.522 44 R HA 0.094 4.434 4.340 0.000 0.000 0.284 44 R C 0.211 176.332 176.300 -0.298 0.000 1.032 44 R CA -0.171 55.647 56.100 -0.471 0.000 1.049 44 R CB 0.351 30.208 30.300 -0.738 0.000 0.956 44 R HN 0.238 nan 8.270 nan 0.000 0.422 45 E N 2.224 122.291 120.200 -0.222 0.000 2.383 45 E HA 0.190 4.540 4.350 0.000 0.000 0.264 45 E C 0.064 176.563 176.600 -0.169 0.000 1.050 45 E CA 0.940 57.245 56.400 -0.158 0.000 0.896 45 E CB 0.847 30.483 29.700 -0.107 0.000 0.982 45 E HN 0.839 nan 8.360 nan 0.000 0.424 46 G N 3.437 112.155 108.800 -0.136 0.000 2.710 46 G HA2 -0.221 3.739 3.960 0.000 0.000 0.668 46 G HA3 -0.221 3.739 3.960 0.000 0.000 0.668 46 G C -0.228 174.585 174.900 -0.144 0.000 1.320 46 G CA -0.057 44.970 45.100 -0.121 0.000 0.860 46 G HN 0.622 nan 8.290 nan 0.000 0.538 47 D N -0.607 119.732 120.400 -0.102 0.000 2.593 47 D HA 0.309 4.949 4.640 0.000 0.000 0.241 47 D C 1.402 177.706 176.300 0.008 0.000 1.257 47 D CA 0.064 54.015 54.000 -0.082 0.000 0.828 47 D CB 0.173 40.943 40.800 -0.050 0.000 1.049 47 D HN 0.293 nan 8.370 nan 0.000 0.490 48 D N -0.346 120.005 120.400 -0.082 0.000 2.178 48 D HA 0.010 4.650 4.640 0.000 0.000 0.201 48 D C 0.400 176.668 176.300 -0.054 0.000 0.980 48 D CA 0.969 54.918 54.000 -0.085 0.000 0.842 48 D CB 0.554 41.209 40.800 -0.241 0.000 0.948 48 D HN 0.358 nan 8.370 nan 0.000 0.472 49 I N 0.311 120.821 120.570 -0.101 0.000 2.418 49 I HA 0.190 4.360 4.170 0.000 0.000 0.287 49 I C -0.200 175.998 176.117 0.136 0.000 1.008 49 I CA -0.534 60.773 61.300 0.012 0.000 1.104 49 I CB 1.832 39.726 38.000 -0.177 0.000 1.264 49 I HN -0.092 nan 8.210 nan 0.000 0.438 50 H N 6.023 125.085 119.070 -0.012 0.000 2.502 50 H HA 0.555 5.111 4.556 0.000 0.000 0.338 50 H C -0.780 174.515 175.328 -0.054 0.000 1.155 50 H CA -1.007 55.033 56.048 -0.014 0.000 1.237 50 H CB 2.426 32.231 29.762 0.071 0.000 1.534 50 H HN 0.271 nan 8.280 nan 0.000 0.523 51 L N 3.018 124.226 121.223 -0.025 0.000 2.296 51 L HA 0.345 4.685 4.340 0.000 0.000 0.286 51 L C -0.720 175.983 176.870 -0.277 0.000 1.023 51 L CA -0.858 53.839 54.840 -0.237 0.000 0.812 51 L CB 1.676 43.479 42.059 -0.427 0.000 1.223 51 L HN 0.286 nan 8.230 nan 0.000 0.421 52 V N 2.580 122.282 119.914 -0.353 0.000 2.487 52 V HA 0.397 4.517 4.120 0.000 0.000 0.298 52 V C -0.427 175.410 176.094 -0.428 0.000 1.028 52 V CA -0.761 61.354 62.300 -0.309 0.000 0.860 52 V CB 1.661 33.365 31.823 -0.198 0.000 0.991 52 V HN 0.607 nan 8.190 nan 0.000 0.427 53 H N 5.209 124.153 119.070 -0.210 0.000 2.476 53 H HA 0.587 5.143 4.556 0.000 0.000 0.328 53 H C -0.869 174.454 175.328 -0.010 0.000 1.073 53 H CA -0.409 55.524 56.048 -0.191 0.000 1.229 53 H CB 2.300 31.693 29.762 -0.615 0.000 1.432 53 H HN 0.473 nan 8.280 nan 0.000 0.477 54 I N 3.698 124.394 120.570 0.209 0.000 2.389 54 I HA 0.141 4.311 4.170 0.000 0.000 0.288 54 I C -0.139 176.100 176.117 0.202 0.000 0.999 54 I CA -0.573 60.816 61.300 0.149 0.000 1.129 54 I CB 1.656 39.680 38.000 0.040 0.000 1.288 54 I HN 0.516 nan 8.210 nan 0.000 0.444 55 Q N 5.635 125.490 119.800 0.093 0.000 2.337 55 Q HA 0.456 4.796 4.340 0.000 0.000 0.270 55 Q C -0.866 175.094 176.000 -0.067 0.000 1.043 55 Q CA -0.858 54.903 55.803 -0.069 0.000 0.794 55 Q CB 2.516 31.015 28.738 -0.398 0.000 1.281 55 Q HN 0.593 nan 8.270 nan 0.000 0.446 56 E N 2.050 122.240 120.200 -0.018 0.000 2.376 56 E HA 0.321 4.671 4.350 0.000 0.000 0.266 56 E C -1.128 175.427 176.600 -0.075 0.000 1.009 56 E CA 0.010 56.396 56.400 -0.023 0.000 0.902 56 E CB 0.637 30.424 29.700 0.145 0.000 0.972 56 E HN 0.686 nan 8.360 nan 0.000 0.439 57 A N 6.281 129.003 122.820 -0.163 0.000 3.127 57 A HA 0.208 4.528 4.320 0.000 0.000 0.319 57 A C -0.990 176.490 177.584 -0.173 0.000 1.104 57 A CA -0.653 51.306 52.037 -0.131 0.000 0.802 57 A CB 0.245 19.175 19.000 -0.116 0.000 1.193 57 A HN 0.736 nan 8.150 nan 0.000 0.479 58 H N 1.204 120.184 119.070 -0.150 0.000 2.671 58 H HA 0.196 4.752 4.556 -0.000 0.000 0.372 58 H C 0.319 175.577 175.328 -0.116 0.000 1.227 58 H CA 0.330 56.246 56.048 -0.220 0.000 1.426 58 H CB 0.784 30.192 29.762 -0.590 0.000 1.480 58 H HN 0.533 nan 8.280 nan 0.000 0.611 59 R N 1.044 121.570 120.500 0.043 0.000 2.590 59 R HA 0.114 4.454 4.340 0.000 0.000 0.274 59 R C 0.742 177.089 176.300 0.079 0.000 1.061 59 R CA -0.220 55.904 56.100 0.041 0.000 1.081 59 R CB 0.304 30.623 30.300 0.031 0.000 0.984 59 R HN 0.634 nan 8.270 nan 0.000 0.448 71 H N -1.849 117.247 119.070 0.043 0.000 3.017 71 H HA 0.762 5.318 4.556 -0.000 0.000 0.346 71 H C -0.387 175.001 175.328 0.101 0.000 1.286 71 H CA -0.414 55.693 56.048 0.097 0.000 1.120 71 H CB 0.933 30.603 29.762 -0.154 0.000 1.860 71 H HN 0.018 nan 8.280 nan 0.000 0.542 72 A N 1.420 124.472 122.820 0.386 0.000 2.450 72 A HA 0.541 4.861 4.320 0.000 0.000 0.255 72 A C -0.323 177.379 177.584 0.198 0.000 1.096 72 A CA -0.351 51.778 52.037 0.153 0.000 0.778 72 A CB -0.095 18.887 19.000 -0.030 0.000 1.031 72 A HN 0.496 nan 8.150 nan 0.000 0.494 73 V N 3.164 123.155 119.914 0.127 0.000 2.547 73 V HA 0.274 4.394 4.120 0.000 0.000 0.299 73 V C 0.575 176.691 176.094 0.036 0.000 1.040 73 V CA -0.869 61.499 62.300 0.114 0.000 0.913 73 V CB 1.623 33.521 31.823 0.126 0.000 0.992 73 V HN 1.006 nan 8.190 nan 0.000 0.449 74 K N 2.600 123.011 120.400 0.019 0.000 2.451 74 K HA 0.337 4.657 4.320 0.000 0.000 0.280 74 K C 1.112 177.711 176.600 -0.001 0.000 1.020 74 K CA 1.135 57.414 56.287 -0.015 0.000 1.008 74 K CB 0.090 32.577 32.500 -0.021 0.000 0.917 74 K HN 1.127 nan 8.250 nan 0.000 0.478 75 G N 2.290 111.081 108.800 -0.014 0.000 2.179 75 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 75 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 75 G C 0.137 175.053 174.900 0.027 0.000 0.977 75 G CA 0.632 45.735 45.100 0.005 0.000 0.641 75 G HN 0.912 nan 8.290 nan 0.000 0.533 76 T N -3.945 110.624 114.554 0.026 0.000 2.936 76 T HA 0.477 4.827 4.350 0.000 0.000 0.282 76 T C 0.918 175.667 174.700 0.081 0.000 1.003 76 T CA 0.237 62.380 62.100 0.072 0.000 1.005 76 T CB 1.838 70.753 68.868 0.079 0.000 1.097 76 T HN 0.744 nan 8.240 nan 0.000 0.532 77 W N 1.660 122.939 121.300 -0.034 0.000 2.363 77 W HA 0.106 4.766 4.660 -0.000 0.000 0.296 77 W C 2.144 178.621 176.519 -0.069 0.000 1.212 77 W CA 1.710 59.033 57.345 -0.037 0.000 1.260 77 W CB -0.805 28.639 29.460 -0.028 0.000 1.131 77 W HN 0.899 nan 8.180 nan 0.000 0.530 78 G N -0.594 108.173 108.800 -0.055 0.000 2.422 78 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 78 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 78 G C 1.594 176.226 174.900 -0.447 0.000 1.146 78 G CA 1.158 46.065 45.100 -0.322 0.000 0.769 78 G HN 0.307 nan 8.290 nan 0.000 0.547 79 S N -0.241 115.281 115.700 -0.297 0.000 2.423 79 S HA -0.026 4.444 4.470 0.000 0.000 0.231 79 S C 0.969 175.294 174.600 -0.459 0.000 1.014 79 S CA 0.322 58.336 58.200 -0.310 0.000 0.965 79 S CB -0.300 62.787 63.200 -0.187 0.000 0.785 79 S HN 0.408 nan 8.310 nan 0.000 0.495 80 D N -0.173 119.956 120.400 -0.452 0.000 2.362 80 D HA 0.243 4.883 4.640 0.000 0.000 0.242 80 D C -0.298 175.714 176.300 -0.480 0.000 1.132 80 D CA -0.175 53.560 54.000 -0.442 0.000 0.907 80 D CB 0.333 41.018 40.800 -0.193 0.000 1.195 80 D HN 0.075 nan 8.370 nan 0.000 0.429 81 F N 1.325 121.208 119.950 -0.111 0.000 2.506 81 F HA 0.147 4.674 4.527 -0.000 0.000 0.351 81 F C 1.077 176.913 175.800 0.061 0.000 1.136 81 F CA -0.671 57.287 58.000 -0.069 0.000 1.298 81 F CB -0.099 38.764 39.000 -0.229 0.000 1.145 81 F HN 0.172 nan 8.300 nan 0.000 0.593 82 I N 0.971 121.653 120.570 0.187 0.000 2.696 82 I HA 0.194 4.364 4.170 0.000 0.000 0.284 82 I C -2.090 174.175 176.117 0.247 0.000 1.129 82 I CA -1.752 59.627 61.300 0.131 0.000 1.410 82 I CB 0.274 38.317 38.000 0.072 0.000 1.399 82 I HN 0.326 nan 8.210 nan 0.000 0.579 83 P HA -0.123 nan 4.420 nan 0.000 0.217 83 P C 1.097 178.480 177.300 0.139 0.000 1.150 83 P CA 1.369 64.543 63.100 0.123 0.000 0.832 83 P CB 0.146 31.870 31.700 0.040 0.000 0.787 84 E N -0.862 119.396 120.200 0.098 0.000 2.160 84 E HA -0.089 4.261 4.350 0.000 0.000 0.195 84 E C 1.145 177.774 176.600 0.049 0.000 0.991 84 E CA 0.943 57.375 56.400 0.053 0.000 0.810 84 E CB -0.533 29.174 29.700 0.012 0.000 0.742 84 E HN 0.269 nan 8.360 nan 0.000 0.466 85 L N -0.183 121.103 121.223 0.105 0.000 3.110 85 L HA 0.253 4.593 4.340 0.000 0.000 0.266 85 L C -0.307 176.763 176.870 0.333 0.000 1.257 85 L CA -0.616 54.306 54.840 0.136 0.000 1.038 85 L CB 0.160 42.209 42.059 -0.016 0.000 1.395 85 L HN 0.085 nan 8.230 nan 0.000 0.566 86 Y N 2.527 122.896 120.300 0.116 0.000 2.578 86 Y HA 0.069 4.619 4.550 -0.000 0.000 0.339 86 Y C -1.737 174.048 175.900 -0.192 0.000 1.231 86 Y CA -1.084 56.995 58.100 -0.035 0.000 1.461 86 Y CB 0.586 39.045 38.460 -0.000 0.000 1.323 86 Y HN 0.017 nan 8.280 nan 0.000 0.590 87 P HA 0.086 nan 4.420 nan 0.000 0.274 87 P C -1.564 175.556 177.300 -0.299 0.000 1.231 87 P CA -0.314 62.227 63.100 -0.932 0.000 0.790 87 P CB 0.574 31.457 31.700 -1.361 0.000 0.951 88 Q N 1.130 120.818 119.800 -0.187 0.000 2.333 88 Q HA 0.453 4.793 4.340 0.000 0.000 0.265 88 Q C 0.817 176.779 176.000 -0.064 0.000 0.989 88 Q CA 0.315 56.078 55.803 -0.067 0.000 0.842 88 Q CB 0.657 29.370 28.738 -0.042 0.000 1.262 88 Q HN 0.591 nan 8.270 nan 0.000 0.451 89 E N 2.180 122.359 120.200 -0.036 0.000 3.221 89 E HA -0.402 3.948 4.350 0.000 0.000 0.410 89 E C 0.574 177.158 176.600 -0.028 0.000 1.531 89 E CA 2.150 58.535 56.400 -0.025 0.000 1.285 89 E CB -1.692 27.994 29.700 -0.025 0.000 1.542 89 E HN 0.887 nan 8.360 nan 0.000 0.482 90 D N 2.242 122.627 120.400 -0.024 0.000 2.264 90 D HA 0.098 4.738 4.640 0.000 0.000 0.208 90 D C 0.510 176.822 176.300 0.019 0.000 0.966 90 D CA 1.075 55.072 54.000 -0.004 0.000 0.864 90 D CB -0.066 40.720 40.800 -0.024 0.000 0.933 90 D HN 0.646 nan 8.370 nan 0.000 0.499 91 E N 0.155 120.350 120.200 -0.009 0.000 2.415 91 E HA -0.045 4.305 4.350 0.000 0.000 0.263 91 E C -0.427 176.207 176.600 0.057 0.000 0.995 91 E CA -0.237 56.180 56.400 0.027 0.000 0.915 91 E CB 0.439 30.167 29.700 0.048 0.000 0.951 91 E HN 0.206 nan 8.360 nan 0.000 0.449 92 Y N 2.960 123.201 120.300 -0.098 0.000 2.497 92 Y HA 0.092 4.642 4.550 -0.000 0.000 0.334 92 Y C -0.034 175.766 175.900 -0.166 0.000 1.199 92 Y CA 0.290 58.266 58.100 -0.207 0.000 1.425 92 Y CB 0.404 38.505 38.460 -0.598 0.000 1.291 92 Y HN 0.372 nan 8.280 nan 0.000 0.562 93 I N 5.426 125.553 120.570 -0.737 0.000 2.509 93 I HA 0.386 4.556 4.170 0.000 0.000 0.293 93 I C -1.213 174.565 176.117 -0.565 0.000 1.020 93 I CA -1.042 59.984 61.300 -0.457 0.000 1.088 93 I CB 1.785 39.620 38.000 -0.275 0.000 1.267 93 I HN 0.174 nan 8.210 nan 0.000 0.430 94 V N 5.338 125.103 119.914 -0.249 0.000 2.540 94 V HA 0.385 4.505 4.120 0.000 0.000 0.302 94 V C -0.535 175.510 176.094 -0.082 0.000 1.035 94 V CA -0.712 61.487 62.300 -0.169 0.000 0.873 94 V CB 1.756 33.512 31.823 -0.112 0.000 0.992 94 V HN 0.691 nan 8.190 nan 0.000 0.428 95 Q N 3.766 123.516 119.800 -0.083 0.000 2.293 95 Q HA 0.618 4.958 4.340 0.000 0.000 0.261 95 Q C -0.567 175.393 176.000 -0.068 0.000 0.960 95 Q CA -0.616 55.143 55.803 -0.073 0.000 0.882 95 Q CB 2.105 30.795 28.738 -0.081 0.000 1.275 95 Q HN 0.807 nan 8.270 nan 0.000 0.445 96 K N 0.895 121.246 120.400 -0.081 0.000 2.371 96 K HA 0.574 4.894 4.320 0.000 0.000 0.251 96 K C -0.283 176.204 176.600 -0.188 0.000 0.934 96 K CA -0.953 55.284 56.287 -0.084 0.000 0.798 96 K CB 1.875 34.347 32.500 -0.045 0.000 1.204 96 K HN 0.406 nan 8.250 nan 0.000 0.427 97 R N 0.662 121.037 120.500 -0.207 0.000 2.397 97 R HA 0.232 4.572 4.340 0.000 0.000 0.241 97 R C 0.163 176.266 176.300 -0.329 0.000 0.914 97 R CA -0.350 55.481 56.100 -0.448 0.000 1.071 97 R CB 0.422 30.552 30.300 -0.283 0.000 1.116 97 R HN 0.404 nan 8.270 nan 0.000 0.524 98 R N -1.223 119.210 120.500 -0.111 0.000 2.947 98 R HA 0.300 4.640 4.340 0.000 0.000 0.253 98 R C 0.734 177.061 176.300 0.044 0.000 1.208 98 R CA -0.754 55.324 56.100 -0.037 0.000 1.012 98 R CB 0.145 30.440 30.300 -0.007 0.000 1.267 98 R HN 0.064 nan 8.270 nan 0.000 0.473 99 H N -0.270 118.804 119.070 0.008 0.000 2.293 99 H HA -0.003 4.553 4.556 0.000 0.000 0.300 99 H C 0.599 175.931 175.328 0.007 0.000 1.082 99 H CA 1.123 57.165 56.048 -0.009 0.000 1.308 99 H CB 0.157 29.910 29.762 -0.015 0.000 1.375 99 H HN 0.236 nan 8.280 nan 0.000 0.495 100 S N -0.095 115.702 115.700 0.162 0.000 2.564 100 S HA 0.086 4.556 4.470 0.000 0.000 0.278 100 S C 1.625 176.289 174.600 0.106 0.000 1.333 100 S CA -0.122 58.166 58.200 0.146 0.000 1.048 100 S CB 1.158 64.450 63.200 0.153 0.000 0.900 100 S HN 0.485 nan 8.310 nan 0.000 0.505 101 G N 3.051 111.911 108.800 0.100 0.000 2.432 101 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 101 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 101 G C 0.823 175.663 174.900 -0.099 0.000 1.135 101 G CA 0.595 45.675 45.100 -0.034 0.000 0.767 101 G HN 0.738 nan 8.290 nan 0.000 0.550 102 F N 1.349 121.310 119.950 0.018 0.000 2.743 102 F HA 0.423 4.950 4.527 -0.000 0.000 0.297 102 F C 1.874 177.649 175.800 -0.041 0.000 1.131 102 F CA -0.088 57.920 58.000 0.012 0.000 1.426 102 F CB 0.291 39.307 39.000 0.027 0.000 1.116 102 F HN 0.112 nan 8.300 nan 0.000 0.583 103 A N -0.512 122.348 122.820 0.067 0.000 2.350 103 A HA 0.333 4.653 4.320 0.000 0.000 0.293 103 A C -0.097 177.378 177.584 -0.181 0.000 1.231 103 A CA -0.170 51.763 52.037 -0.174 0.000 0.883 103 A CB -1.031 17.837 19.000 -0.220 0.000 1.133 103 A HN 0.711 nan 8.150 nan 0.000 0.533 104 H N 0.425 119.529 119.070 0.056 0.000 2.899 104 H HA -0.189 4.367 4.556 0.000 0.000 0.282 104 H C 0.589 175.934 175.328 0.028 0.000 1.198 104 H CA 1.170 57.237 56.048 0.032 0.000 1.140 104 H CB -2.209 27.556 29.762 0.005 0.000 1.317 104 H HN 0.974 nan 8.280 nan 0.000 0.375 105 T N -2.938 111.681 114.554 0.109 0.000 2.883 105 T HA 0.321 4.671 4.350 0.000 0.000 0.284 105 T C 0.822 175.576 174.700 0.090 0.000 1.041 105 T CA -0.382 61.763 62.100 0.076 0.000 1.007 105 T CB 2.226 71.108 68.868 0.023 0.000 1.220 105 T HN 0.220 nan 8.240 nan 0.000 0.552 106 D N 0.061 120.516 120.400 0.091 0.000 2.358 106 D HA 0.028 4.668 4.640 0.000 0.000 0.224 106 D C 1.535 177.908 176.300 0.123 0.000 1.123 106 D CA -0.351 53.722 54.000 0.121 0.000 0.833 106 D CB 0.052 40.940 40.800 0.146 0.000 0.946 106 D HN 0.327 nan 8.370 nan 0.000 0.505 107 L N 1.229 122.474 121.223 0.037 0.000 2.046 107 L HA -0.126 4.214 4.340 0.000 0.000 0.208 107 L C 1.697 178.585 176.870 0.029 0.000 1.077 107 L CA 1.966 56.759 54.840 -0.079 0.000 0.747 107 L CB -0.760 41.031 42.059 -0.448 0.000 0.896 107 L HN -0.083 nan 8.230 nan 0.000 0.432 108 D N -1.021 119.502 120.400 0.205 0.000 2.117 108 D HA -0.228 4.412 4.640 0.000 0.000 0.197 108 D C 2.135 178.581 176.300 0.244 0.000 0.987 108 D CA 1.373 55.611 54.000 0.397 0.000 0.829 108 D CB -0.140 40.935 40.800 0.458 0.000 0.961 108 D HN 0.327 nan 8.370 nan 0.000 0.460 109 L N -0.352 120.973 121.223 0.170 0.000 2.046 109 L HA -0.129 4.211 4.340 0.000 0.000 0.208 109 L C 2.139 179.051 176.870 0.070 0.000 1.077 109 L CA 1.653 56.558 54.840 0.109 0.000 0.747 109 L CB -1.061 41.053 42.059 0.091 0.000 0.896 109 L HN 0.209 nan 8.230 nan 0.000 0.432 110 Y N -1.024 119.232 120.300 -0.074 0.000 2.181 110 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 110 Y C 2.125 177.939 175.900 -0.143 0.000 1.146 110 Y CA 1.661 59.645 58.100 -0.195 0.000 1.164 110 Y CB -0.108 38.138 38.460 -0.357 0.000 0.982 110 Y HN 0.179 nan 8.280 nan 0.000 0.515 111 L N 0.814 122.064 121.223 0.045 0.000 2.046 111 L HA -0.182 4.158 4.340 0.000 0.000 0.208 111 L C 2.383 179.217 176.870 -0.061 0.000 1.077 111 L CA 1.708 56.506 54.840 -0.070 0.000 0.747 111 L CB -1.228 40.768 42.059 -0.105 0.000 0.896 111 L HN 0.168 nan 8.230 nan 0.000 0.432 112 K N -0.453 119.973 120.400 0.043 0.000 2.057 112 K HA -0.164 4.156 4.320 0.000 0.000 0.207 112 K C 2.028 178.592 176.600 -0.059 0.000 1.049 112 K CA 1.246 57.557 56.287 0.040 0.000 0.931 112 K CB 0.017 32.557 32.500 0.066 0.000 0.714 112 K HN 0.331 nan 8.250 nan 0.000 0.440 113 E N 0.127 120.248 120.200 -0.131 0.000 2.110 113 E HA -0.160 4.190 4.350 0.000 0.000 0.193 113 E C 1.127 177.600 176.600 -0.213 0.000 0.988 113 E CA 0.924 57.222 56.400 -0.170 0.000 0.804 113 E CB 0.168 29.737 29.700 -0.219 0.000 0.745 113 E HN 0.225 nan 8.360 nan 0.000 0.458 114 E N -0.507 119.498 120.200 -0.325 0.000 2.465 114 E HA 0.062 4.412 4.350 0.000 0.000 0.191 114 E C 0.820 177.297 176.600 -0.206 0.000 1.053 114 E CA 0.436 56.647 56.400 -0.315 0.000 0.869 114 E CB 0.611 29.981 29.700 -0.551 0.000 0.977 114 E HN 0.341 nan 8.360 nan 0.000 0.483 115 G N 2.117 110.839 108.800 -0.129 0.000 2.283 115 G HA2 -0.295 3.665 3.960 0.000 0.000 0.280 115 G HA3 -0.295 3.665 3.960 0.000 0.000 0.280 115 G C 0.337 175.209 174.900 -0.046 0.000 1.029 115 G CA 0.162 45.227 45.100 -0.059 0.000 0.840 115 G HN 0.304 nan 8.290 nan 0.000 0.505 116 I N 0.736 121.257 120.570 -0.083 0.000 2.441 116 I HA 0.196 4.366 4.170 0.000 0.000 0.287 116 I C 1.105 177.239 176.117 0.028 0.000 1.049 116 I CA 0.241 61.499 61.300 -0.070 0.000 1.381 116 I CB 1.123 39.014 38.000 -0.181 0.000 1.409 116 I HN 0.304 nan 8.210 nan 0.000 0.523 117 D N 2.266 122.704 120.400 0.064 0.000 2.407 117 D HA 0.042 4.682 4.640 0.000 0.000 0.208 117 D C 0.176 176.490 176.300 0.023 0.000 1.083 117 D CA 0.128 54.184 54.000 0.093 0.000 0.844 117 D CB 0.554 41.386 40.800 0.054 0.000 0.967 117 D HN 0.305 nan 8.370 nan 0.000 0.506 118 T N 0.309 114.827 114.554 -0.060 0.000 2.916 118 T HA 0.526 4.876 4.350 0.000 0.000 0.298 118 T C -0.913 173.661 174.700 -0.210 0.000 1.031 118 T CA -0.750 61.222 62.100 -0.213 0.000 0.993 118 T CB 2.317 70.882 68.868 -0.505 0.000 1.045 118 T HN 0.108 nan 8.240 nan 0.000 0.454 119 V N 1.595 121.421 119.914 -0.147 0.000 2.555 119 V HA 0.979 5.099 4.120 0.000 0.000 0.302 119 V C -0.280 175.781 176.094 -0.055 0.000 1.038 119 V CA -0.864 61.382 62.300 -0.090 0.000 0.887 119 V CB 1.475 33.274 31.823 -0.039 0.000 0.991 119 V HN 0.798 nan 8.190 nan 0.000 0.434 120 V N 5.278 125.163 119.914 -0.049 0.000 2.604 120 V HA 0.693 4.813 4.120 0.000 0.000 0.305 120 V C -1.184 174.888 176.094 -0.037 0.000 1.043 120 V CA -0.686 61.574 62.300 -0.067 0.000 0.888 120 V CB 1.757 33.465 31.823 -0.192 0.000 0.995 120 V HN 0.899 nan 8.190 nan 0.000 0.429 121 L N 5.759 126.972 121.223 -0.018 0.000 2.295 121 L HA 0.819 5.159 4.340 0.000 0.000 0.285 121 L C 0.387 177.269 176.870 0.020 0.000 1.035 121 L CA 0.300 55.151 54.840 0.019 0.000 0.806 121 L CB 1.331 43.419 42.059 0.049 0.000 1.214 121 L HN 1.152 nan 8.230 nan 0.000 0.426 122 T N -0.772 113.805 114.554 0.039 0.000 2.883 122 T HA 0.895 5.245 4.350 0.000 0.000 0.301 122 T C -0.034 174.707 174.700 0.069 0.000 1.158 122 T CA -0.068 62.062 62.100 0.050 0.000 1.007 122 T CB 2.604 71.510 68.868 0.064 0.000 1.186 122 T HN 1.116 nan 8.240 nan 0.000 0.499 123 G N -0.102 108.736 108.800 0.063 0.000 2.428 123 G HA2 0.301 4.261 3.960 0.000 0.000 0.202 123 G HA3 0.301 4.261 3.960 0.000 0.000 0.202 123 G C -1.412 173.535 174.900 0.079 0.000 1.247 123 G CA -0.253 44.895 45.100 0.080 0.000 1.020 123 G HN 1.573 nan 8.290 nan 0.000 0.529 124 V N -0.189 119.796 119.914 0.119 0.000 3.049 124 V HA 0.740 4.860 4.120 0.000 0.000 0.309 124 V C -1.015 175.229 176.094 0.251 0.000 1.148 124 V CA -0.818 61.588 62.300 0.176 0.000 0.990 124 V CB 1.998 33.913 31.823 0.154 0.000 1.039 124 V HN 0.851 nan 8.190 nan 0.000 0.430 125 W N 2.220 123.461 121.300 -0.099 0.000 2.303 125 W HA 0.459 5.119 4.660 -0.000 0.000 0.334 125 W C 1.534 178.034 176.519 -0.031 0.000 1.197 125 W CA -0.687 56.613 57.345 -0.076 0.000 1.262 125 W CB -0.171 29.229 29.460 -0.100 0.000 1.153 125 W HN 0.624 nan 8.180 nan 0.000 0.596 126 T N 1.252 115.952 114.554 0.243 0.000 2.746 126 T HA -0.255 4.095 4.350 0.000 0.000 0.267 126 T C 1.228 176.022 174.700 0.157 0.000 1.039 126 T CA 2.126 64.341 62.100 0.193 0.000 1.142 126 T CB -0.188 68.848 68.868 0.280 0.000 0.866 126 T HN 0.606 nan 8.240 nan 0.000 0.444 127 N N 0.549 119.353 118.700 0.173 0.000 2.336 127 N HA 0.137 4.877 4.740 0.000 0.000 0.189 127 N C 1.034 176.611 175.510 0.112 0.000 1.113 127 N CA -0.035 53.107 53.050 0.154 0.000 0.858 127 N CB 0.201 38.789 38.487 0.168 0.000 0.970 127 N HN 0.198 nan 8.380 nan 0.000 0.471 128 V N -0.287 119.662 119.914 0.058 0.000 4.262 128 V HA 0.003 4.123 4.120 0.000 0.000 0.188 128 V C 2.017 178.017 176.094 -0.158 0.000 1.073 128 V CA -0.113 62.092 62.300 -0.159 0.000 1.445 128 V CB -0.596 30.957 31.823 -0.450 0.000 1.904 128 V HN 0.339 nan 8.190 nan 0.000 0.449 129 C N 0.452 119.624 119.300 -0.213 0.000 2.425 129 C HA -0.072 4.388 4.460 0.000 0.000 0.277 129 C C 2.792 177.798 174.990 0.026 0.000 1.280 129 C CA 0.757 59.718 59.018 -0.094 0.000 1.744 129 C CB -0.777 26.902 27.740 -0.102 0.000 1.989 129 C HN 0.507 nan 8.230 nan 0.000 0.491 130 V N 1.826 121.773 119.914 0.055 0.000 2.295 130 V HA -0.219 3.901 4.120 0.000 0.000 0.246 130 V C 2.707 178.871 176.094 0.117 0.000 1.049 130 V CA 2.393 64.749 62.300 0.094 0.000 1.024 130 V CB -0.719 31.167 31.823 0.106 0.000 0.648 130 V HN 0.554 nan 8.190 nan 0.000 0.447 131 R N 0.731 121.300 120.500 0.115 0.000 2.096 131 R HA -0.119 4.221 4.340 0.000 0.000 0.235 131 R C 2.204 178.608 176.300 0.173 0.000 1.127 131 R CA 2.247 58.443 56.100 0.159 0.000 0.968 131 R CB -1.006 29.387 30.300 0.154 0.000 0.861 131 R HN 0.393 nan 8.270 nan 0.000 0.440 132 S N -0.215 115.558 115.700 0.122 0.000 2.368 132 S HA -0.110 4.360 4.470 0.000 0.000 0.225 132 S C 1.721 176.416 174.600 0.158 0.000 1.030 132 S CA 1.736 60.010 58.200 0.124 0.000 0.999 132 S CB -0.367 62.907 63.200 0.123 0.000 0.844 132 S HN 0.598 nan 8.310 nan 0.000 0.459 133 T N 2.299 116.967 114.554 0.189 0.000 2.788 133 T HA -0.025 4.325 4.350 0.000 0.000 0.268 133 T C 2.101 176.978 174.700 0.295 0.000 1.044 133 T CA 1.152 63.422 62.100 0.283 0.000 1.139 133 T CB -0.466 68.535 68.868 0.223 0.000 0.867 133 T HN 0.448 nan 8.240 nan 0.000 0.454 134 A N 1.528 124.497 122.820 0.248 0.000 1.902 134 A HA -0.121 4.199 4.320 0.000 0.000 0.217 134 A C 2.569 180.333 177.584 0.300 0.000 1.181 134 A CA 2.002 54.218 52.037 0.298 0.000 0.623 134 A CB -1.262 17.934 19.000 0.327 0.000 0.818 134 A HN 0.467 nan 8.150 nan 0.000 0.443 135 T N 0.192 114.861 114.554 0.192 0.000 2.746 135 T HA -0.118 4.232 4.350 0.000 0.000 0.267 135 T C 1.466 176.101 174.700 -0.109 0.000 1.039 135 T CA 1.591 63.657 62.100 -0.057 0.000 1.142 135 T CB -0.412 68.399 68.868 -0.095 0.000 0.866 135 T HN 0.456 nan 8.240 nan 0.000 0.444 136 D N 1.224 121.565 120.400 -0.098 0.000 2.144 136 D HA 0.037 4.677 4.640 0.000 0.000 0.200 136 D C 2.310 178.264 176.300 -0.578 0.000 0.978 136 D CA 1.084 54.893 54.000 -0.319 0.000 0.833 136 D CB -0.457 40.178 40.800 -0.275 0.000 0.961 136 D HN 0.392 nan 8.370 nan 0.000 0.470 137 A N 0.960 123.559 122.820 -0.368 0.000 1.877 137 A HA -0.116 4.204 4.320 0.000 0.000 0.216 137 A C 2.159 179.733 177.584 -0.017 0.000 1.186 137 A CA 0.754 52.730 52.037 -0.103 0.000 0.620 137 A CB -0.751 18.380 19.000 0.220 0.000 0.822 137 A HN 0.259 nan 8.150 nan 0.000 0.443 138 L N -0.494 120.728 121.223 -0.003 0.000 2.083 138 L HA -0.181 4.159 4.340 0.000 0.000 0.209 138 L C 2.720 179.515 176.870 -0.125 0.000 1.083 138 L CA 1.961 56.791 54.840 -0.016 0.000 0.752 138 L CB -0.828 41.233 42.059 0.003 0.000 0.899 138 L HN 0.437 nan 8.230 nan 0.000 0.433 139 A N -0.512 122.199 122.820 -0.183 0.000 2.067 139 A HA -0.165 4.155 4.320 0.000 0.000 0.219 139 A C 1.594 179.041 177.584 -0.227 0.000 1.158 139 A CA 1.315 53.234 52.037 -0.196 0.000 0.661 139 A CB -0.394 18.486 19.000 -0.199 0.000 0.801 139 A HN 0.557 nan 8.150 nan 0.000 0.452 140 N N -0.953 117.566 118.700 -0.302 0.000 2.251 140 N HA 0.310 5.050 4.740 0.000 0.000 0.217 140 N C 0.699 175.866 175.510 -0.570 0.000 1.124 140 N CA 0.807 53.613 53.050 -0.407 0.000 0.843 140 N CB 0.597 38.826 38.487 -0.431 0.000 1.024 140 N HN 0.568 nan 8.380 nan 0.000 0.501 141 A N -0.428 122.171 122.820 -0.367 0.000 3.021 141 A HA -0.262 4.058 4.320 0.000 0.000 0.257 141 A C -0.228 177.174 177.584 -0.304 0.000 1.277 141 A CA 0.670 52.526 52.037 -0.301 0.000 1.012 141 A CB -2.524 16.309 19.000 -0.278 0.000 1.147 141 A HN 0.335 nan 8.150 nan 0.000 0.861 142 Y N -0.159 120.083 120.300 -0.097 0.000 2.357 142 Y HA 0.496 5.046 4.550 -0.000 0.000 0.340 142 Y C 1.109 176.911 175.900 -0.164 0.000 1.260 142 Y CA 0.140 58.178 58.100 -0.105 0.000 1.425 142 Y CB 0.433 38.871 38.460 -0.037 0.000 1.326 142 Y HN 0.311 nan 8.280 nan 0.000 0.580 143 K N 0.796 121.138 120.400 -0.097 0.000 2.172 143 K HA 0.588 4.908 4.320 0.000 0.000 0.276 143 K C -1.380 175.114 176.600 -0.177 0.000 1.013 143 K CA -0.518 55.524 56.287 -0.408 0.000 0.913 143 K CB 1.090 33.040 32.500 -0.917 0.000 1.055 143 K HN 0.329 nan 8.250 nan 0.000 0.461 144 V N 4.675 124.597 119.914 0.013 0.000 2.540 144 V HA 0.480 4.600 4.120 0.000 0.000 0.302 144 V C -0.374 175.866 176.094 0.243 0.000 1.035 144 V CA -0.848 61.537 62.300 0.143 0.000 0.873 144 V CB 1.463 33.409 31.823 0.204 0.000 0.992 144 V HN 0.639 nan 8.190 nan 0.000 0.428 145 I N 2.965 123.618 120.570 0.138 0.000 2.509 145 I HA 0.545 4.715 4.170 0.000 0.000 0.293 145 I C -0.181 175.950 176.117 0.024 0.000 1.020 145 I CA -0.145 61.225 61.300 0.117 0.000 1.088 145 I CB 2.557 40.621 38.000 0.108 0.000 1.267 145 I HN 0.592 nan 8.210 nan 0.000 0.430 146 T N 6.546 121.102 114.554 0.003 0.000 2.792 146 T HA 0.466 4.816 4.350 0.000 0.000 0.280 146 T C -0.550 174.142 174.700 -0.013 0.000 0.990 146 T CA -0.506 61.587 62.100 -0.012 0.000 0.960 146 T CB 1.325 70.175 68.868 -0.031 0.000 0.939 146 T HN 0.061 nan 8.240 nan 0.000 0.439 147 L N 3.894 125.111 121.223 -0.011 0.000 2.259 147 L HA 0.298 4.638 4.340 0.000 0.000 0.288 147 L C 1.767 178.661 176.870 0.041 0.000 1.051 147 L CA 0.129 54.968 54.840 -0.002 0.000 0.824 147 L CB 0.696 42.740 42.059 -0.025 0.000 1.206 147 L HN 0.897 nan 8.230 nan 0.000 0.429 148 S N 1.361 117.092 115.700 0.051 0.000 2.368 148 S HA -0.157 4.313 4.470 0.000 0.000 0.225 148 S C 1.033 175.709 174.600 0.126 0.000 1.030 148 S CA 1.158 59.421 58.200 0.104 0.000 0.999 148 S CB -0.231 63.003 63.200 0.056 0.000 0.844 148 S HN 0.709 nan 8.310 nan 0.000 0.459 149 D N 0.805 121.238 120.400 0.055 0.000 2.339 149 D HA 0.191 4.831 4.640 0.000 0.000 0.217 149 D C 1.524 177.816 176.300 -0.014 0.000 1.050 149 D CA 0.572 54.580 54.000 0.013 0.000 0.856 149 D CB -0.701 40.104 40.800 0.007 0.000 0.922 149 D HN 0.508 nan 8.370 nan 0.000 0.518 150 G N 0.104 108.907 108.800 0.005 0.000 2.880 150 G HA2 0.098 4.058 3.960 0.000 0.000 0.209 150 G HA3 0.098 4.058 3.960 0.000 0.000 0.209 150 G C 0.553 175.448 174.900 -0.009 0.000 1.157 150 G CA 0.510 45.609 45.100 -0.001 0.000 0.779 150 G HN 0.421 nan 8.290 nan 0.000 0.539 151 T N -2.421 112.124 114.554 -0.015 0.000 2.908 151 T HA 0.801 5.151 4.350 0.000 0.000 0.290 151 T C -0.566 173.986 174.700 -0.247 0.000 1.034 151 T CA -0.293 61.792 62.100 -0.024 0.000 1.010 151 T CB 2.601 71.529 68.868 0.100 0.000 1.068 151 T HN 0.563 nan 8.240 nan 0.000 0.481 152 A N 0.729 123.424 122.820 -0.209 0.000 2.593 152 A HA 0.950 5.270 4.320 0.000 0.000 0.290 152 A C -0.424 177.039 177.584 -0.202 0.000 1.126 152 A CA -0.780 51.038 52.037 -0.364 0.000 0.695 152 A CB 1.628 20.465 19.000 -0.272 0.000 1.290 152 A HN 1.084 nan 8.150 nan 0.000 0.414 153 S N -1.405 114.128 115.700 -0.278 0.000 2.776 153 S HA 0.436 4.906 4.470 0.000 0.000 0.292 153 S C 0.754 175.002 174.600 -0.588 0.000 1.187 153 S CA 0.019 57.988 58.200 -0.385 0.000 0.834 153 S CB 1.580 64.677 63.200 -0.172 0.000 1.199 153 S HN 0.782 nan 8.310 nan 0.000 0.514 154 K N -0.018 119.807 120.400 -0.958 0.000 2.097 154 K HA -0.035 4.285 4.320 0.000 0.000 0.206 154 K C 0.510 176.871 176.600 -0.398 0.000 1.049 154 K CA 1.740 57.543 56.287 -0.806 0.000 0.933 154 K CB -0.280 31.588 32.500 -1.054 0.000 0.717 154 K HN 0.729 nan 8.250 nan 0.000 0.442 155 T N -3.867 110.504 114.554 -0.304 0.000 2.906 155 T HA 0.232 4.582 4.350 0.000 0.000 0.295 155 T C 0.448 175.064 174.700 -0.139 0.000 1.075 155 T CA -0.921 61.072 62.100 -0.178 0.000 1.005 155 T CB 1.799 70.596 68.868 -0.119 0.000 1.136 155 T HN 0.052 nan 8.240 nan 0.000 0.498 156 E N 0.229 120.376 120.200 -0.088 0.000 2.153 156 E HA -0.066 4.284 4.350 0.000 0.000 0.194 156 E C 0.982 177.552 176.600 -0.050 0.000 0.988 156 E CA 0.750 57.127 56.400 -0.037 0.000 0.811 156 E CB 0.172 29.859 29.700 -0.021 0.000 0.746 156 E HN 0.666 nan 8.360 nan 0.000 0.466 160 E N 1.104 121.115 120.200 -0.314 0.000 2.051 160 E HA -0.164 4.186 4.350 0.000 0.000 0.192 160 E C 1.925 178.432 176.600 -0.156 0.000 0.991 160 E CA 1.854 58.094 56.400 -0.267 0.000 0.799 160 E CB -0.176 29.460 29.700 -0.106 0.000 0.748 160 E HN 0.604 nan 8.360 nan 0.000 0.449 161 Y N -0.901 119.357 120.300 -0.070 0.000 2.373 161 Y HA 0.226 4.776 4.550 -0.000 0.000 0.293 161 Y C 2.021 177.898 175.900 -0.039 0.000 1.129 161 Y CA 0.834 58.909 58.100 -0.041 0.000 1.226 161 Y CB -1.212 37.243 38.460 -0.008 0.000 1.000 161 Y HN -0.031 nan 8.280 nan 0.000 0.549 162 G N 1.707 110.495 108.800 -0.019 0.000 2.418 162 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 162 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 162 G C 1.653 176.533 174.900 -0.032 0.000 1.158 162 G CA 1.247 46.364 45.100 0.027 0.000 0.771 162 G HN 0.477 nan 8.290 nan 0.000 0.545 163 L N 0.410 121.537 121.223 -0.160 0.000 2.083 163 L HA -0.113 4.227 4.340 0.000 0.000 0.209 163 L C 2.715 179.527 176.870 -0.097 0.000 1.083 163 L CA 1.136 55.877 54.840 -0.166 0.000 0.752 163 L CB -0.448 41.444 42.059 -0.278 0.000 0.899 163 L HN 0.312 nan 8.230 nan 0.000 0.433 164 N N 0.049 118.718 118.700 -0.050 0.000 2.120 164 N HA -0.217 4.523 4.740 0.000 0.000 0.188 164 N C 1.375 176.887 175.510 0.003 0.000 1.024 164 N CA 1.606 54.647 53.050 -0.015 0.000 0.852 164 N CB 0.082 38.584 38.487 0.025 0.000 1.003 164 N HN 0.265 nan 8.380 nan 0.000 0.424 165 D N 0.956 121.383 120.400 0.045 0.000 2.117 165 D HA -0.071 4.569 4.640 0.000 0.000 0.197 165 D C 2.092 178.393 176.300 0.000 0.000 0.987 165 D CA 0.485 54.536 54.000 0.085 0.000 0.829 165 D CB -0.262 40.628 40.800 0.151 0.000 0.961 165 D HN 0.279 nan 8.370 nan 0.000 0.460 166 L N 0.652 121.809 121.223 -0.110 0.000 2.191 166 L HA -0.144 4.196 4.340 0.000 0.000 0.212 166 L C 2.286 178.879 176.870 -0.462 0.000 1.103 166 L CA 1.138 55.754 54.840 -0.372 0.000 0.769 166 L CB -0.326 41.599 42.059 -0.222 0.000 0.908 166 L HN 0.077 nan 8.230 nan 0.000 0.438 167 S N -0.464 115.100 115.700 -0.226 0.000 2.515 167 S HA -0.056 4.414 4.470 0.000 0.000 0.231 167 S C 1.776 176.302 174.600 -0.123 0.000 0.987 167 S CA 0.353 58.452 58.200 -0.167 0.000 0.936 167 S CB -0.438 62.702 63.200 -0.100 0.000 0.766 167 S HN 0.407 nan 8.310 nan 0.000 0.528 168 I N 0.423 120.944 120.570 -0.082 0.000 2.315 168 I HA -0.050 4.120 4.170 0.000 0.000 0.248 168 I C 1.873 178.083 176.117 0.156 0.000 1.117 168 I CA 1.464 62.809 61.300 0.074 0.000 1.404 168 I CB -0.294 37.832 38.000 0.209 0.000 1.071 168 I HN 0.574 nan 8.210 nan 0.000 0.419 169 F N -0.564 119.415 119.950 0.047 0.000 2.798 169 F HA 0.367 4.894 4.527 -0.000 0.000 0.328 169 F C 0.539 176.415 175.800 0.127 0.000 1.098 169 F CA -0.640 57.406 58.000 0.078 0.000 1.172 169 F CB -0.437 38.603 39.000 0.067 0.000 1.072 169 F HN -0.154 nan 8.300 nan 0.000 0.555 170 T N -1.050 113.360 114.554 -0.239 0.000 2.916 170 T HA 0.502 4.852 4.350 0.000 0.000 0.292 170 T C -1.081 173.577 174.700 -0.071 0.000 1.064 170 T CA -0.875 61.187 62.100 -0.063 0.000 1.011 170 T CB 2.385 71.150 68.868 -0.172 0.000 1.152 170 T HN 0.140 nan 8.240 nan 0.000 0.510 171 K N 1.867 122.261 120.400 -0.011 0.000 2.285 171 K HA 0.588 4.908 4.320 0.000 0.000 0.286 171 K C -0.656 175.913 176.600 -0.052 0.000 1.072 171 K CA -0.476 55.738 56.287 -0.121 0.000 0.913 171 K CB 0.230 32.593 32.500 -0.227 0.000 1.067 171 K HN 0.578 nan 8.250 nan 0.000 0.479 175 V N 1.809 121.752 119.914 0.047 0.000 2.343 175 V HA -0.069 4.051 4.120 0.000 0.000 0.247 175 V C 2.308 178.427 176.094 0.043 0.000 1.051 175 V CA 2.458 64.795 62.300 0.061 0.000 1.036 175 V CB -0.529 31.312 31.823 0.029 0.000 0.654 175 V HN 0.856 nan 8.190 nan 0.000 0.451 176 D N -0.516 119.886 120.400 0.003 0.000 2.117 176 D HA -0.162 4.478 4.640 0.000 0.000 0.197 176 D C 2.374 178.660 176.300 -0.023 0.000 0.987 176 D CA 1.173 55.151 54.000 -0.037 0.000 0.829 176 D CB -0.216 40.567 40.800 -0.028 0.000 0.961 176 D HN 0.539 nan 8.370 nan 0.000 0.460 177 Q N -0.608 119.205 119.800 0.022 0.000 2.124 177 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 177 Q C 2.084 178.124 176.000 0.068 0.000 0.977 177 Q CA 1.037 56.859 55.803 0.032 0.000 0.850 177 Q CB -0.265 28.499 28.738 0.043 0.000 0.901 177 Q HN 0.401 nan 8.270 nan 0.000 0.429 178 Y N 1.185 121.477 120.300 -0.013 0.000 2.145 178 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 178 Y C 1.896 177.804 175.900 0.014 0.000 1.145 178 Y CA 1.209 59.336 58.100 0.046 0.000 1.148 178 Y CB -0.242 38.263 38.460 0.076 0.000 0.981 178 Y HN -0.018 nan 8.280 nan 0.000 0.507 179 I N 0.177 120.578 120.570 -0.283 0.000 2.179 179 I HA -0.327 3.843 4.170 0.000 0.000 0.242 179 I C 2.524 178.468 176.117 -0.288 0.000 1.088 179 I CA 1.918 62.820 61.300 -0.662 0.000 1.357 179 I CB -0.420 37.090 38.000 -0.817 0.000 1.051 179 I HN 0.263 nan 8.210 nan 0.000 0.409 180 Q N 1.165 120.873 119.800 -0.153 0.000 2.170 180 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 180 Q C 2.053 178.038 176.000 -0.024 0.000 0.976 180 Q CA 1.965 57.733 55.803 -0.059 0.000 0.858 180 Q CB -0.202 28.511 28.738 -0.040 0.000 0.907 180 Q HN 0.494 nan 8.270 nan 0.000 0.433 181 A N -0.543 122.248 122.820 -0.047 0.000 1.930 181 A HA -0.139 4.181 4.320 0.000 0.000 0.217 181 A C 1.753 179.287 177.584 -0.083 0.000 1.175 181 A CA 1.217 53.211 52.037 -0.071 0.000 0.627 181 A CB -1.119 17.826 19.000 -0.092 0.000 0.815 181 A HN 0.670 nan 8.150 nan 0.000 0.443 182 W N -0.318 120.902 121.300 -0.132 0.000 2.388 182 W HA -0.059 4.601 4.660 0.000 0.000 0.294 182 W C 2.274 178.798 176.519 0.009 0.000 1.212 182 W CA 1.385 58.695 57.345 -0.060 0.000 1.271 182 W CB -0.076 29.373 29.460 -0.017 0.000 1.126 182 W HN 0.351 nan 8.180 nan 0.000 0.535 183 E N 0.067 120.412 120.200 0.242 0.000 2.110 183 E HA -0.194 4.156 4.350 0.000 0.000 0.193 183 E C 1.389 178.053 176.600 0.107 0.000 0.988 183 E CA 1.213 57.719 56.400 0.176 0.000 0.804 183 E CB -0.388 29.385 29.700 0.122 0.000 0.745 183 E HN 0.147 nan 8.360 nan 0.000 0.458 184 N N 0.082 118.819 118.700 0.062 0.000 2.461 184 N HA 0.059 4.799 4.740 0.000 0.000 0.188 184 N C -0.424 175.091 175.510 0.009 0.000 1.134 184 N CA 0.990 54.054 53.050 0.025 0.000 0.878 184 N CB 0.109 38.596 38.487 0.000 0.000 0.972 184 N HN 0.311 nan 8.380 nan 0.000 0.456 185 D N -1.908 118.503 120.400 0.018 0.000 2.772 185 D HA -0.182 4.458 4.640 0.000 0.000 0.233 185 D C 0.018 176.273 176.300 -0.075 0.000 1.143 185 D CA 1.215 55.206 54.000 -0.016 0.000 0.700 185 D CB -2.411 38.397 40.800 0.013 0.000 1.076 185 D HN 0.639 nan 8.370 nan 0.000 0.430 186 E N 0.240 120.369 120.200 -0.117 0.000 2.195 186 E HA 0.565 4.915 4.350 0.000 0.000 0.271 186 E C -0.304 176.169 176.600 -0.211 0.000 0.923 186 E CA -0.070 56.258 56.400 -0.120 0.000 0.790 186 E CB 1.446 31.100 29.700 -0.076 0.000 1.155 186 E HN 0.533 nan 8.360 nan 0.000 0.402 187 D N 2.471 122.778 120.400 -0.156 0.000 2.401 187 D HA 0.114 4.754 4.640 0.000 0.000 0.254 187 D C -1.598 174.667 176.300 -0.058 0.000 1.192 187 D CA -1.991 51.924 54.000 -0.143 0.000 0.885 187 D CB 1.570 42.373 40.800 0.005 0.000 1.147 187 D HN 0.108 nan 8.370 nan 0.000 0.478 188 P HA -0.024 nan 4.420 nan 0.000 0.221 188 P C 1.057 178.469 177.300 0.186 0.000 1.150 188 P CA 0.489 63.638 63.100 0.082 0.000 0.800 188 P CB -0.004 31.823 31.700 0.213 0.000 0.787 189 W N 0.428 121.762 121.300 0.056 0.000 2.595 189 W HA 0.037 4.697 4.660 0.000 0.000 0.257 189 W C 0.411 176.942 176.519 0.020 0.000 1.267 189 W CA 0.481 57.854 57.345 0.047 0.000 1.300 189 W CB -0.343 29.144 29.460 0.045 0.000 1.120 189 W HN -0.343 nan 8.180 nan 0.000 0.618 190 V N 2.273 122.126 119.914 -0.102 0.000 2.599 190 V HA 0.286 4.406 4.120 0.000 0.000 0.300 190 V C 1.210 177.083 176.094 -0.368 0.000 1.034 190 V CA 1.769 63.931 62.300 -0.229 0.000 1.115 190 V CB 0.306 32.091 31.823 -0.063 0.000 0.934 190 V HN 0.599 nan 8.190 nan 0.000 0.485 191 G N 3.901 112.434 108.800 -0.446 0.000 2.143 191 G HA2 -0.156 3.804 3.960 0.000 0.000 0.248 191 G HA3 -0.156 3.804 3.960 0.000 0.000 0.248 191 G C 0.495 175.137 174.900 -0.430 0.000 0.991 191 G CA 0.159 45.049 45.100 -0.350 0.000 0.689 191 G HN 1.614 nan 8.290 nan 0.000 0.522 192 G N -0.763 107.577 108.800 -0.767 0.000 2.569 192 G HA2 0.737 4.697 3.960 0.000 0.000 0.249 192 G HA3 0.737 4.697 3.960 0.000 0.000 0.249 192 G C 1.093 175.804 174.900 -0.315 0.000 1.216 192 G CA 1.191 45.918 45.100 -0.621 0.000 0.845 192 G HN 1.981 nan 8.290 nan 0.000 0.568 193 G N 0.266 108.975 108.800 -0.151 0.000 2.693 193 G HA2 -0.016 3.944 3.960 0.000 0.000 0.226 193 G HA3 -0.016 3.944 3.960 0.000 0.000 0.226 193 G C -0.269 174.606 174.900 -0.042 0.000 1.354 193 G CA 0.383 45.462 45.100 -0.035 0.000 0.873 193 G HN 1.116 nan 8.290 nan 0.000 0.562 194 D N -0.627 119.778 120.400 0.008 0.000 2.879 194 D HA 0.623 5.263 4.640 0.000 0.000 0.351 194 D C 1.275 177.585 176.300 0.016 0.000 1.239 194 D CA 0.912 54.913 54.000 0.002 0.000 0.771 194 D CB 0.026 40.835 40.800 0.015 0.000 1.176 194 D HN 0.959 nan 8.370 nan 0.000 0.496 195 A N 0.531 123.358 122.820 0.011 0.000 2.172 195 A HA -0.093 4.227 4.320 0.000 0.000 0.216 195 A C 1.672 179.263 177.584 0.011 0.000 1.154 195 A CA 0.939 52.988 52.037 0.020 0.000 0.701 195 A CB -0.023 18.989 19.000 0.021 0.000 0.789 195 A HN 0.454 nan 8.150 nan 0.000 0.465 196 Q N -0.850 118.951 119.800 0.001 0.000 2.247 196 Q HA 0.110 4.450 4.340 0.000 0.000 0.204 196 Q C -0.364 175.637 176.000 0.002 0.000 0.872 196 Q CA -0.270 55.533 55.803 -0.000 0.000 0.951 196 Q CB 0.051 28.785 28.738 -0.007 0.000 1.099 196 Q HN 0.764 nan 8.270 nan 0.000 0.501 197 N N 1.712 120.416 118.700 0.007 0.000 2.641 197 N HA -0.152 4.588 4.740 0.000 0.000 0.267 197 N C -0.367 175.145 175.510 0.003 0.000 1.087 197 N CA 0.108 53.163 53.050 0.009 0.000 0.731 197 N CB 0.026 38.520 38.487 0.011 0.000 0.886 197 N HN 0.201 nan 8.380 nan 0.000 0.547 198 K N -0.005 120.395 120.400 -0.001 0.000 2.414 198 K HA 0.114 4.434 4.320 0.000 0.000 0.204 198 K C 0.988 177.586 176.600 -0.004 0.000 1.026 198 K CA 0.021 56.305 56.287 -0.005 0.000 1.108 198 K CB 0.589 33.082 32.500 -0.011 0.000 0.855 198 K HN 0.275 nan 8.250 nan 0.000 0.517 199 V N 0.000 119.915 119.914 0.002 0.000 2.409 199 V HA 0.000 4.120 4.120 0.000 0.000 0.244 199 V CA 0.000 62.303 62.300 0.005 0.000 1.235 199 V CB 0.000 31.832 31.823 0.015 0.000 1.184 199 V HN 0.000 nan 8.190 nan 0.000 0.556