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 1tg6_1_D DATA FIRST_RESID 1 DATA SEQUENCE PLIPIVVXXX XXXXXXYDIY SRLLRERIVC VMGPIDDSVA SLVIAQLLFL DATA SEQUENCE QSESNKKPIH MYINSPGGVV TAGLAIYDTM QYILNPICTW CVGQAASMGS DATA SEQUENCE LLLAAGTPGM RHSLPNSRIM IHQPSGGARG QATDIAIQAE EIMKLKKQLY DATA SEQUENCE NIYAKHTKQS LQVIESAMER DRYMSPMEAQ EFGILDKVLV HPP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.336 177.300 0.060 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 L N 2.628 123.898 121.223 0.079 0.000 1.578 2 L HA -0.035 4.307 4.340 0.003 0.000 0.037 2 L C -0.014 176.925 176.870 0.116 0.000 1.756 2 L CA 1.402 56.342 54.840 0.167 0.000 0.961 2 L CB -1.389 40.801 42.059 0.220 0.000 1.685 2 L HN 0.256 nan 8.230 nan 0.000 0.392 3 I N -1.528 119.119 120.570 0.128 0.000 3.054 3 I HA -0.238 3.934 4.170 0.003 0.000 0.281 3 I C -1.670 174.406 176.117 -0.070 0.000 0.784 3 I CA 0.812 62.114 61.300 0.003 0.000 1.566 3 I CB -2.816 35.184 38.000 0.001 0.000 1.143 3 I HN 0.371 nan 8.210 nan 0.000 0.461 4 P HA 0.082 nan 4.420 nan 0.000 0.267 4 P C 0.337 177.643 177.300 0.010 0.000 1.175 4 P CA 0.493 63.570 63.100 -0.038 0.000 0.763 4 P CB 0.441 32.112 31.700 -0.048 0.000 0.795 5 I N 2.726 123.339 120.570 0.072 0.000 2.713 5 I HA 0.472 4.644 4.170 0.003 0.000 0.300 5 I C 0.182 176.352 176.117 0.088 0.000 1.009 5 I CA -0.396 61.010 61.300 0.177 0.000 1.305 5 I CB 1.354 39.493 38.000 0.231 0.000 1.430 5 I HN 0.240 nan 8.210 nan 0.000 0.546 6 V N 5.783 125.755 119.914 0.096 0.000 5.269 6 V HA 0.556 4.678 4.120 0.003 0.000 0.294 6 V C -0.141 175.945 176.094 -0.013 0.000 1.520 6 V CA -0.236 62.081 62.300 0.028 0.000 0.796 6 V CB 1.093 32.931 31.823 0.025 0.000 1.354 6 V HN 0.680 nan 8.190 nan 0.000 0.438 18 D N 1.314 122.069 120.400 0.592 0.000 2.360 18 D HA 0.079 4.721 4.640 0.003 0.000 0.242 18 D C 1.041 177.381 176.300 0.065 0.000 1.184 18 D CA 0.251 54.378 54.000 0.211 0.000 0.930 18 D CB 1.029 41.760 40.800 -0.115 0.000 1.161 18 D HN 0.406 nan 8.370 nan 0.000 0.447 19 I N 1.924 122.457 120.570 -0.062 0.000 2.208 19 I HA -0.228 3.944 4.170 0.003 0.000 0.245 19 I C 1.234 177.261 176.117 -0.149 0.000 1.097 19 I CA 1.570 62.775 61.300 -0.159 0.000 1.363 19 I CB -0.460 37.351 38.000 -0.314 0.000 1.051 19 I HN 0.531 nan 8.210 nan 0.000 0.413 20 Y N 0.118 120.419 120.300 0.002 0.000 2.293 20 Y HA -0.113 4.439 4.550 0.003 0.000 0.291 20 Y C 2.785 178.681 175.900 -0.008 0.000 1.137 20 Y CA 1.362 59.456 58.100 -0.009 0.000 1.202 20 Y CB -1.042 37.405 38.460 -0.022 0.000 0.990 20 Y HN 0.135 nan 8.280 nan 0.000 0.537 21 S N -0.482 115.304 115.700 0.143 0.000 2.406 21 S HA -0.135 4.337 4.470 0.003 0.000 0.228 21 S C 2.033 176.686 174.600 0.089 0.000 1.020 21 S CA 0.986 59.247 58.200 0.101 0.000 0.965 21 S CB -0.153 63.114 63.200 0.111 0.000 0.798 21 S HN 0.274 nan 8.310 nan 0.000 0.488 22 R N 1.924 122.467 120.500 0.073 0.000 2.081 22 R HA 0.093 4.435 4.340 0.003 0.000 0.235 22 R C 1.943 178.265 176.300 0.037 0.000 1.131 22 R CA 1.315 57.443 56.100 0.047 0.000 0.960 22 R CB -0.828 29.485 30.300 0.021 0.000 0.856 22 R HN 0.372 nan 8.270 nan 0.000 0.436 23 L N 0.193 121.435 121.223 0.033 0.000 2.083 23 L HA -0.147 4.194 4.340 0.003 0.000 0.209 23 L C 2.325 179.204 176.870 0.014 0.000 1.083 23 L CA 0.775 55.618 54.840 0.005 0.000 0.752 23 L CB -0.687 41.371 42.059 -0.001 0.000 0.899 23 L HN 0.293 nan 8.230 nan 0.000 0.433 24 L N 0.692 121.948 121.223 0.055 0.000 2.079 24 L HA -0.222 4.120 4.340 0.003 0.000 0.210 24 L C 2.648 179.586 176.870 0.113 0.000 1.081 24 L CA 1.812 56.704 54.840 0.086 0.000 0.752 24 L CB -0.687 41.432 42.059 0.101 0.000 0.896 24 L HN 0.306 nan 8.230 nan 0.000 0.433 25 R N -0.226 120.332 120.500 0.097 0.000 2.159 25 R HA -0.135 4.207 4.340 0.003 0.000 0.237 25 R C 1.378 177.718 176.300 0.067 0.000 1.131 25 R CA 1.062 57.219 56.100 0.095 0.000 0.982 25 R CB -0.032 30.310 30.300 0.071 0.000 0.868 25 R HN 0.397 nan 8.270 nan 0.000 0.453 26 E N 0.438 120.667 120.200 0.048 0.000 2.465 26 E HA 0.045 4.396 4.350 0.003 0.000 0.191 26 E C -0.143 176.495 176.600 0.064 0.000 1.053 26 E CA -0.031 56.393 56.400 0.041 0.000 0.869 26 E CB 0.235 29.940 29.700 0.010 0.000 0.977 26 E HN 0.199 nan 8.360 nan 0.000 0.483 27 R N 0.049 120.586 120.500 0.063 0.000 3.527 27 R HA -0.149 4.193 4.340 0.003 0.000 0.288 27 R C -0.294 176.043 176.300 0.060 0.000 1.146 27 R CA 0.379 56.518 56.100 0.065 0.000 0.778 27 R CB -2.298 28.035 30.300 0.055 0.000 1.289 27 R HN 0.160 nan 8.270 nan 0.000 0.454 28 I N 0.859 121.425 120.570 -0.007 0.000 2.354 28 I HA 0.342 4.514 4.170 0.003 0.000 0.292 28 I C 0.387 176.443 176.117 -0.101 0.000 0.989 28 I CA -1.030 60.184 61.300 -0.144 0.000 1.188 28 I CB 2.016 39.769 38.000 -0.411 0.000 1.342 28 I HN -0.212 nan 8.210 nan 0.000 0.457 29 V N 5.528 125.396 119.914 -0.076 0.000 2.448 29 V HA 0.294 4.415 4.120 0.003 0.000 0.295 29 V C -0.360 175.724 176.094 -0.015 0.000 1.025 29 V CA -0.578 61.712 62.300 -0.016 0.000 0.859 29 V CB 1.614 33.458 31.823 0.035 0.000 0.988 29 V HN 0.795 nan 8.190 nan 0.000 0.431 30 C N 5.031 124.322 119.300 -0.015 0.000 2.273 30 C HA 0.546 5.007 4.460 0.003 0.000 0.328 30 C C 0.461 175.455 174.990 0.007 0.000 1.275 30 C CA -0.762 58.272 59.018 0.027 0.000 1.704 30 C CB 0.556 28.298 27.740 0.002 0.000 2.326 30 C HN 0.635 nan 8.230 nan 0.000 0.517 31 V N 6.011 125.964 119.914 0.066 0.000 2.259 31 V HA 0.338 4.460 4.120 0.003 0.000 0.267 31 V C 0.118 176.239 176.094 0.045 0.000 1.051 31 V CA 0.021 62.347 62.300 0.044 0.000 0.830 31 V CB 0.613 32.478 31.823 0.071 0.000 1.080 31 V HN 0.865 nan 8.190 nan 0.000 0.467 32 M N 4.258 123.860 119.600 0.003 0.000 2.311 32 M HA 0.752 5.234 4.480 0.003 0.000 0.325 32 M C 0.305 176.606 176.300 0.002 0.000 1.061 32 M CA 0.619 55.925 55.300 0.010 0.000 0.957 32 M CB 1.270 33.864 32.600 -0.010 0.000 1.646 32 M HN 0.876 nan 8.290 nan 0.000 0.434 33 G N 5.834 114.646 108.800 0.020 0.000 2.725 33 G HA2 -0.119 3.843 3.960 0.003 0.000 0.220 33 G HA3 -0.119 3.843 3.960 0.003 0.000 0.220 33 G C -3.232 171.679 174.900 0.019 0.000 1.357 33 G CA -1.189 43.921 45.100 0.017 0.000 0.866 33 G HN 0.503 nan 8.290 nan 0.000 0.548 34 P HA 0.305 nan 4.420 nan 0.000 0.264 34 P C 0.142 177.452 177.300 0.016 0.000 1.183 34 P CA 0.186 63.298 63.100 0.020 0.000 0.763 34 P CB 0.315 32.026 31.700 0.018 0.000 0.807 35 I N 4.035 124.618 120.570 0.021 0.000 2.315 35 I HA 0.272 4.444 4.170 0.003 0.000 0.291 35 I C 0.386 176.513 176.117 0.016 0.000 1.006 35 I CA -0.093 61.219 61.300 0.019 0.000 1.265 35 I CB 0.889 38.905 38.000 0.027 0.000 1.387 35 I HN 0.435 nan 8.210 nan 0.000 0.475 36 D N 3.183 123.589 120.400 0.010 0.000 2.610 36 D HA 0.208 4.850 4.640 0.003 0.000 0.271 36 D C 0.175 176.477 176.300 0.004 0.000 1.174 36 D CA -0.645 53.360 54.000 0.007 0.000 0.949 36 D CB 0.662 41.465 40.800 0.004 0.000 1.430 36 D HN 0.190 nan 8.370 nan 0.000 0.467 37 D N -0.344 120.058 120.400 0.002 0.000 2.172 37 D HA -0.204 4.438 4.640 0.003 0.000 0.196 37 D C 1.659 177.957 176.300 -0.004 0.000 0.999 37 D CA 1.809 55.809 54.000 0.000 0.000 0.856 37 D CB -0.229 40.570 40.800 -0.002 0.000 0.934 37 D HN 0.338 nan 8.370 nan 0.000 0.453 38 S N -0.480 115.217 115.700 -0.006 0.000 2.355 38 S HA -0.110 4.362 4.470 0.003 0.000 0.222 38 S C 2.084 176.676 174.600 -0.014 0.000 1.031 38 S CA 0.958 59.151 58.200 -0.011 0.000 0.993 38 S CB -0.193 63.000 63.200 -0.012 0.000 0.859 38 S HN 0.067 nan 8.310 nan 0.000 0.453 39 V N 2.023 121.930 119.914 -0.012 0.000 2.453 39 V HA -0.021 4.101 4.120 0.003 0.000 0.247 39 V C 2.856 178.946 176.094 -0.007 0.000 1.048 39 V CA 1.528 63.819 62.300 -0.015 0.000 1.049 39 V CB -1.244 30.572 31.823 -0.011 0.000 0.672 39 V HN 0.600 nan 8.190 nan 0.000 0.457 40 A N -0.207 122.614 122.820 0.001 0.000 1.902 40 A HA -0.209 4.113 4.320 0.003 0.000 0.217 40 A C 2.482 180.068 177.584 0.003 0.000 1.181 40 A CA 2.284 54.325 52.037 0.007 0.000 0.623 40 A CB -0.658 18.348 19.000 0.011 0.000 0.818 40 A HN 0.516 nan 8.150 nan 0.000 0.443 41 S N -0.071 115.627 115.700 -0.003 0.000 2.368 41 S HA -0.092 4.379 4.470 0.003 0.000 0.225 41 S C 1.820 176.417 174.600 -0.007 0.000 1.030 41 S CA 1.476 59.673 58.200 -0.006 0.000 0.999 41 S CB -0.454 62.741 63.200 -0.009 0.000 0.844 41 S HN 0.513 nan 8.310 nan 0.000 0.459 42 L N 0.959 122.174 121.223 -0.013 0.000 2.027 42 L HA -0.073 4.269 4.340 0.003 0.000 0.206 42 L C 2.377 179.243 176.870 -0.008 0.000 1.074 42 L CA 0.847 55.674 54.840 -0.020 0.000 0.745 42 L CB -0.742 41.295 42.059 -0.037 0.000 0.898 42 L HN 0.187 nan 8.230 nan 0.000 0.433 43 V N 0.191 120.104 119.914 -0.001 0.000 2.295 43 V HA -0.297 3.824 4.120 0.003 0.000 0.246 43 V C 2.338 178.449 176.094 0.028 0.000 1.049 43 V CA 1.874 64.183 62.300 0.014 0.000 1.024 43 V CB -0.338 31.496 31.823 0.018 0.000 0.648 43 V HN 0.307 nan 8.190 nan 0.000 0.447 44 I N 0.449 121.033 120.570 0.023 0.000 2.208 44 I HA -0.269 3.903 4.170 0.003 0.000 0.245 44 I C 2.695 178.837 176.117 0.043 0.000 1.097 44 I CA 1.525 62.842 61.300 0.028 0.000 1.363 44 I CB -0.619 37.388 38.000 0.011 0.000 1.051 44 I HN 0.308 nan 8.210 nan 0.000 0.413 45 A N 0.235 123.076 122.820 0.034 0.000 1.908 45 A HA -0.282 4.040 4.320 0.003 0.000 0.218 45 A C 2.241 179.882 177.584 0.095 0.000 1.181 45 A CA 1.773 53.839 52.037 0.047 0.000 0.627 45 A CB -0.613 18.394 19.000 0.012 0.000 0.818 45 A HN 0.504 nan 8.150 nan 0.000 0.445 46 Q N -0.552 119.297 119.800 0.083 0.000 2.083 46 Q HA -0.025 4.317 4.340 0.003 0.000 0.198 46 Q C 2.134 178.238 176.000 0.173 0.000 0.969 46 Q CA 1.243 57.132 55.803 0.143 0.000 0.838 46 Q CB -0.301 28.489 28.738 0.087 0.000 0.900 46 Q HN 0.676 nan 8.270 nan 0.000 0.436 47 L N 0.447 121.733 121.223 0.105 0.000 1.989 47 L HA -0.242 4.100 4.340 0.003 0.000 0.211 47 L C 2.388 179.310 176.870 0.087 0.000 1.071 47 L CA 1.181 56.070 54.840 0.082 0.000 0.749 47 L CB -0.563 41.532 42.059 0.060 0.000 0.890 47 L HN 0.278 nan 8.230 nan 0.000 0.431 48 L N -1.205 120.079 121.223 0.101 0.000 2.042 48 L HA -0.276 4.066 4.340 0.003 0.000 0.210 48 L C 2.625 179.564 176.870 0.115 0.000 1.076 48 L CA 1.358 56.259 54.840 0.101 0.000 0.749 48 L CB -0.636 41.481 42.059 0.097 0.000 0.893 48 L HN 0.203 nan 8.230 nan 0.000 0.432 49 F N 0.873 120.835 119.950 0.018 0.000 2.069 49 F HA -0.256 4.273 4.527 0.003 0.000 0.298 49 F C 2.225 178.034 175.800 0.015 0.000 1.113 49 F CA 1.625 59.635 58.000 0.016 0.000 1.214 49 F CB -0.400 38.609 39.000 0.014 0.000 0.978 49 F HN -0.126 nan 8.300 nan 0.000 0.474 50 L N 0.005 121.136 121.223 -0.154 0.000 2.042 50 L HA -0.258 4.084 4.340 0.003 0.000 0.210 50 L C 2.687 179.430 176.870 -0.212 0.000 1.076 50 L CA 1.847 56.530 54.840 -0.262 0.000 0.749 50 L CB -0.928 41.102 42.059 -0.049 0.000 0.893 50 L HN 0.323 nan 8.230 nan 0.000 0.432 51 Q N -0.007 119.729 119.800 -0.107 0.000 2.124 51 Q HA -0.220 4.122 4.340 0.003 0.000 0.202 51 Q C 2.354 178.291 176.000 -0.105 0.000 0.977 51 Q CA 2.039 57.794 55.803 -0.080 0.000 0.850 51 Q CB 0.037 28.761 28.738 -0.024 0.000 0.901 51 Q HN 0.605 nan 8.270 nan 0.000 0.429 52 S N -0.230 115.392 115.700 -0.130 0.000 2.402 52 S HA -0.111 4.361 4.470 0.003 0.000 0.229 52 S C 1.575 176.069 174.600 -0.177 0.000 1.021 52 S CA 0.793 58.922 58.200 -0.118 0.000 0.974 52 S CB -0.121 63.032 63.200 -0.077 0.000 0.800 52 S HN 0.321 nan 8.310 nan 0.000 0.484 53 E N 1.399 121.415 120.200 -0.307 0.000 2.072 53 E HA 0.071 4.422 4.350 0.003 0.000 0.191 53 E C 0.672 177.177 176.600 -0.159 0.000 0.985 53 E CA 0.930 57.159 56.400 -0.285 0.000 0.801 53 E CB -0.128 29.328 29.700 -0.407 0.000 0.750 53 E HN 0.536 nan 8.360 nan 0.000 0.452 54 S N 0.254 115.870 115.700 -0.140 0.000 2.590 54 S HA 0.136 4.608 4.470 0.003 0.000 0.286 54 S C -0.538 174.014 174.600 -0.081 0.000 1.147 54 S CA -0.646 57.500 58.200 -0.090 0.000 0.963 54 S CB 0.216 63.371 63.200 -0.074 0.000 1.124 54 S HN 0.131 nan 8.310 nan 0.000 0.458 55 N N 4.111 122.771 118.700 -0.068 0.000 2.314 55 N HA 0.218 4.960 4.740 0.003 0.000 0.200 55 N C 0.676 176.151 175.510 -0.059 0.000 1.135 55 N CA -0.046 52.965 53.050 -0.065 0.000 0.835 55 N CB 0.129 38.577 38.487 -0.066 0.000 0.989 55 N HN 0.597 nan 8.380 nan 0.000 0.478 56 K N -0.119 120.250 120.400 -0.051 0.000 2.403 56 K HA 0.167 4.489 4.320 0.003 0.000 0.199 56 K C -0.007 176.570 176.600 -0.038 0.000 1.199 56 K CA -0.065 56.196 56.287 -0.042 0.000 0.924 56 K CB 0.623 33.102 32.500 -0.034 0.000 1.137 56 K HN 0.034 nan 8.250 nan 0.000 0.510 57 K N 2.460 122.837 120.400 -0.038 0.000 2.382 57 K HA 0.092 4.413 4.320 0.003 0.000 0.275 57 K C -2.585 173.987 176.600 -0.047 0.000 1.009 57 K CA -1.535 54.733 56.287 -0.032 0.000 0.970 57 K CB 0.291 32.775 32.500 -0.028 0.000 0.934 57 K HN -0.143 nan 8.250 nan 0.000 0.479 58 P HA 0.061 nan 4.420 nan 0.000 0.270 58 P C -0.571 176.634 177.300 -0.159 0.000 1.223 58 P CA 0.212 63.247 63.100 -0.108 0.000 0.785 58 P CB 0.530 32.158 31.700 -0.121 0.000 0.923 59 I N 1.428 121.883 120.570 -0.192 0.000 2.545 59 I HA 0.281 4.453 4.170 0.003 0.000 0.292 59 I C 0.009 176.020 176.117 -0.177 0.000 1.040 59 I CA -0.755 60.464 61.300 -0.136 0.000 1.068 59 I CB 1.558 39.534 38.000 -0.040 0.000 1.251 59 I HN 0.312 nan 8.210 nan 0.000 0.424 60 H N 7.111 126.262 119.070 0.135 0.000 2.467 60 H HA 0.513 5.071 4.556 0.003 0.000 0.326 60 H C -0.789 174.642 175.328 0.171 0.000 1.094 60 H CA -0.460 55.740 56.048 0.254 0.000 1.253 60 H CB 2.016 31.908 29.762 0.216 0.000 1.439 60 H HN 0.360 nan 8.280 nan 0.000 0.479 61 M N 4.006 123.878 119.600 0.453 0.000 2.043 61 M HA 0.179 4.661 4.480 0.003 0.000 0.322 61 M C -1.148 175.487 176.300 0.558 0.000 0.962 61 M CA -0.769 54.733 55.300 0.337 0.000 0.927 61 M CB 1.106 33.844 32.600 0.230 0.000 1.466 61 M HN 0.349 nan 8.290 nan 0.000 0.412 62 Y N 4.044 124.493 120.300 0.248 0.000 2.359 62 Y HA 0.441 4.992 4.550 0.003 0.000 0.334 62 Y C 0.160 176.159 175.900 0.165 0.000 1.058 62 Y CA -0.814 57.414 58.100 0.213 0.000 1.244 62 Y CB 0.384 38.907 38.460 0.105 0.000 1.187 62 Y HN 0.514 nan 8.280 nan 0.000 0.510 63 I N 4.212 124.972 120.570 0.315 0.000 2.418 63 I HA 0.264 4.436 4.170 0.003 0.000 0.287 63 I C -0.299 175.903 176.117 0.143 0.000 1.008 63 I CA -0.657 60.761 61.300 0.196 0.000 1.104 63 I CB 1.633 39.734 38.000 0.168 0.000 1.264 63 I HN 0.444 nan 8.210 nan 0.000 0.438 64 N N 4.491 123.258 118.700 0.112 0.000 2.640 64 N HA 0.325 5.067 4.740 0.003 0.000 0.262 64 N C -1.680 173.869 175.510 0.066 0.000 1.174 64 N CA -0.121 52.979 53.050 0.084 0.000 0.791 64 N CB 1.505 40.041 38.487 0.081 0.000 1.279 64 N HN 0.581 nan 8.380 nan 0.000 0.535 65 S N 2.831 118.566 115.700 0.058 0.000 2.536 65 S HA 0.616 5.088 4.470 0.003 0.000 0.271 65 S C -2.403 172.219 174.600 0.036 0.000 1.134 65 S CA -1.137 57.090 58.200 0.045 0.000 0.897 65 S CB 1.755 64.982 63.200 0.045 0.000 1.094 65 S HN 0.333 nan 8.310 nan 0.000 0.473 66 P HA 0.317 nan 4.420 nan 0.000 0.245 66 P C 0.823 178.134 177.300 0.019 0.000 1.203 66 P CA 0.862 63.978 63.100 0.026 0.000 0.792 66 P CB 0.139 31.860 31.700 0.036 0.000 0.997 67 G N -1.408 107.409 108.800 0.029 0.000 2.265 67 G HA2 0.358 4.320 3.960 0.003 0.000 0.246 67 G HA3 0.358 4.320 3.960 0.003 0.000 0.246 67 G C -0.483 174.443 174.900 0.043 0.000 1.299 67 G CA -0.245 44.879 45.100 0.039 0.000 1.117 67 G HN 0.529 nan 8.290 nan 0.000 0.485 68 G N -2.508 106.322 108.800 0.051 0.000 2.367 68 G HA2 0.547 4.509 3.960 0.003 0.000 0.272 68 G HA3 0.547 4.509 3.960 0.003 0.000 0.272 68 G C -0.830 174.092 174.900 0.037 0.000 1.271 68 G CA 0.504 45.627 45.100 0.039 0.000 0.893 68 G HN 1.732 nan 8.290 nan 0.000 0.485 69 V N 1.366 121.295 119.914 0.026 0.000 2.585 69 V HA 0.195 4.317 4.120 0.003 0.000 0.296 69 V C 1.958 178.065 176.094 0.022 0.000 1.035 69 V CA 0.143 62.455 62.300 0.020 0.000 1.084 69 V CB 1.037 32.867 31.823 0.013 0.000 0.953 69 V HN 0.684 nan 8.190 nan 0.000 0.483 70 V N 4.465 124.390 119.914 0.018 0.000 2.231 70 V HA -0.268 3.854 4.120 0.003 0.000 0.248 70 V C 2.624 178.727 176.094 0.014 0.000 1.054 70 V CA 2.816 65.126 62.300 0.016 0.000 1.015 70 V CB -1.079 30.748 31.823 0.006 0.000 0.638 70 V HN 1.173 nan 8.190 nan 0.000 0.444 71 T N -0.807 113.753 114.554 0.010 0.000 2.759 71 T HA -0.192 4.160 4.350 0.003 0.000 0.269 71 T C 1.867 176.578 174.700 0.019 0.000 1.042 71 T CA 1.686 63.793 62.100 0.013 0.000 1.140 71 T CB -0.561 68.311 68.868 0.007 0.000 0.864 71 T HN 0.507 nan 8.240 nan 0.000 0.455 72 A N 1.734 124.564 122.820 0.017 0.000 1.933 72 A HA 0.275 4.596 4.320 0.003 0.000 0.218 72 A C 2.737 180.339 177.584 0.029 0.000 1.175 72 A CA 1.600 53.648 52.037 0.019 0.000 0.628 72 A CB -1.554 17.455 19.000 0.015 0.000 0.814 72 A HN 0.627 nan 8.150 nan 0.000 0.444 73 G N -0.247 108.572 108.800 0.031 0.000 2.402 73 G HA2 -0.124 3.838 3.960 0.003 0.000 0.216 73 G HA3 -0.124 3.838 3.960 0.003 0.000 0.216 73 G C 1.525 176.463 174.900 0.064 0.000 1.162 73 G CA 0.926 46.050 45.100 0.039 0.000 0.777 73 G HN 0.421 nan 8.290 nan 0.000 0.539 74 L N 0.675 121.932 121.223 0.058 0.000 2.131 74 L HA -0.054 4.288 4.340 0.003 0.000 0.210 74 L C 3.381 180.330 176.870 0.131 0.000 1.092 74 L CA 0.798 55.703 54.840 0.109 0.000 0.759 74 L CB -0.363 41.736 42.059 0.067 0.000 0.903 74 L HN 0.320 nan 8.230 nan 0.000 0.435 75 A N 0.666 123.528 122.820 0.069 0.000 1.877 75 A HA -0.197 4.125 4.320 0.003 0.000 0.216 75 A C 2.186 179.795 177.584 0.042 0.000 1.186 75 A CA 1.620 53.680 52.037 0.040 0.000 0.620 75 A CB -0.618 18.393 19.000 0.018 0.000 0.822 75 A HN 0.343 nan 8.150 nan 0.000 0.443 76 I N -1.991 118.613 120.570 0.057 0.000 2.179 76 I HA -0.252 3.920 4.170 0.003 0.000 0.242 76 I C 2.498 178.655 176.117 0.067 0.000 1.088 76 I CA 1.793 63.126 61.300 0.054 0.000 1.357 76 I CB -0.537 37.497 38.000 0.058 0.000 1.051 76 I HN 0.543 nan 8.210 nan 0.000 0.409 77 Y N 2.248 122.536 120.300 -0.020 0.000 2.081 77 Y HA -0.348 4.203 4.550 0.003 0.000 0.280 77 Y C 2.206 178.104 175.900 -0.003 0.000 1.163 77 Y CA 1.953 60.031 58.100 -0.036 0.000 1.135 77 Y CB -0.497 37.924 38.460 -0.064 0.000 0.970 77 Y HN 0.178 nan 8.280 nan 0.000 0.498 78 D N -0.738 119.601 120.400 -0.102 0.000 2.117 78 D HA -0.157 4.485 4.640 0.003 0.000 0.197 78 D C 2.155 178.390 176.300 -0.109 0.000 0.987 78 D CA 2.028 55.929 54.000 -0.165 0.000 0.829 78 D CB -0.474 40.315 40.800 -0.019 0.000 0.961 78 D HN 0.421 nan 8.370 nan 0.000 0.460 79 T N 0.619 115.141 114.554 -0.053 0.000 2.746 79 T HA -0.113 4.238 4.350 0.003 0.000 0.267 79 T C 2.128 176.839 174.700 0.018 0.000 1.039 79 T CA 0.920 63.022 62.100 0.004 0.000 1.142 79 T CB -0.129 68.742 68.868 0.005 0.000 0.866 79 T HN 0.152 nan 8.240 nan 0.000 0.444 80 M N 0.725 120.295 119.600 -0.050 0.000 2.159 80 M HA -0.115 4.367 4.480 0.003 0.000 0.263 80 M C 2.561 178.809 176.300 -0.087 0.000 1.063 80 M CA 1.296 56.562 55.300 -0.056 0.000 1.110 80 M CB -0.262 32.297 32.600 -0.068 0.000 1.374 80 M HN 0.091 nan 8.290 nan 0.000 0.411 81 Q N -0.821 118.870 119.800 -0.181 0.000 2.096 81 Q HA -0.123 4.218 4.340 0.003 0.000 0.197 81 Q C 1.900 177.874 176.000 -0.042 0.000 0.964 81 Q CA 1.518 57.230 55.803 -0.151 0.000 0.838 81 Q CB -0.902 27.665 28.738 -0.285 0.000 0.906 81 Q HN 0.587 nan 8.270 nan 0.000 0.444 82 Y N 2.519 122.746 120.300 -0.123 0.000 2.070 82 Y HA -0.166 4.386 4.550 0.003 0.000 0.280 82 Y C 1.312 177.178 175.900 -0.057 0.000 1.148 82 Y CA 0.739 58.794 58.100 -0.076 0.000 1.125 82 Y CB -0.318 38.105 38.460 -0.063 0.000 0.975 82 Y HN 0.118 nan 8.280 nan 0.000 0.492 83 I N -0.317 120.257 120.570 0.006 0.000 2.948 83 I HA -0.104 4.068 4.170 0.003 0.000 0.290 83 I C 0.854 176.885 176.117 -0.143 0.000 1.226 83 I CA 0.126 61.369 61.300 -0.095 0.000 1.413 83 I CB 0.523 38.529 38.000 0.010 0.000 1.352 83 I HN 0.234 nan 8.210 nan 0.000 0.597 84 L N 2.302 123.434 121.223 -0.151 0.000 2.395 84 L HA 0.053 4.395 4.340 0.003 0.000 0.218 84 L C 0.613 177.434 176.870 -0.081 0.000 1.130 84 L CA 0.382 55.148 54.840 -0.123 0.000 0.826 84 L CB -1.119 40.868 42.059 -0.120 0.000 0.941 84 L HN 0.701 nan 8.230 nan 0.000 0.451 85 N N 0.725 119.385 118.700 -0.068 0.000 2.492 85 N HA 0.135 4.877 4.740 0.003 0.000 0.260 85 N C -2.444 173.038 175.510 -0.047 0.000 1.215 85 N CA -0.905 52.112 53.050 -0.054 0.000 0.923 85 N CB -0.052 38.404 38.487 -0.051 0.000 1.092 85 N HN -0.128 nan 8.380 nan 0.000 0.448 86 P HA 0.158 nan 4.420 nan 0.000 0.271 86 P C -0.682 176.592 177.300 -0.043 0.000 1.216 86 P CA 0.153 63.231 63.100 -0.037 0.000 0.776 86 P CB 0.602 32.284 31.700 -0.030 0.000 0.881 87 I N 2.851 123.406 120.570 -0.026 0.000 2.382 87 I HA 0.171 4.343 4.170 0.003 0.000 0.286 87 I C -0.035 176.087 176.117 0.009 0.000 1.002 87 I CA -0.888 60.404 61.300 -0.013 0.000 1.135 87 I CB 0.882 38.884 38.000 0.004 0.000 1.288 87 I HN 0.344 nan 8.210 nan 0.000 0.448 88 C N 7.049 126.370 119.300 0.036 0.000 2.285 88 C HA 0.688 5.149 4.460 0.003 0.000 0.335 88 C C 0.835 175.927 174.990 0.170 0.000 1.267 88 C CA -0.013 59.074 59.018 0.115 0.000 1.762 88 C CB -0.206 27.727 27.740 0.323 0.000 2.365 88 C HN 0.915 nan 8.230 nan 0.000 0.527 89 T N 2.913 117.458 114.554 -0.017 0.000 2.859 89 T HA 0.699 5.051 4.350 0.003 0.000 0.281 89 T C -1.223 173.428 174.700 -0.082 0.000 1.005 89 T CA -0.455 61.690 62.100 0.075 0.000 1.025 89 T CB 0.872 69.775 68.868 0.059 0.000 0.977 89 T HN 0.761 nan 8.240 nan 0.000 0.458 90 W N 1.453 122.910 121.300 0.262 0.000 2.587 90 W HA 0.530 5.191 4.660 0.002 0.000 0.324 90 W C -0.246 176.328 176.519 0.091 0.000 1.008 90 W CA -1.263 56.183 57.345 0.168 0.000 1.265 90 W CB 1.076 30.566 29.460 0.050 0.000 1.328 90 W HN 0.887 nan 8.180 nan 0.000 0.432 91 C N 4.751 124.199 119.300 0.247 0.000 2.464 91 C HA 0.700 5.162 4.460 0.003 0.000 0.370 91 C C 0.041 175.108 174.990 0.129 0.000 1.267 91 C CA -0.099 59.015 59.018 0.159 0.000 1.781 91 C CB -1.203 26.602 27.740 0.109 0.000 2.431 91 C HN 0.452 nan 8.230 nan 0.000 0.556 92 V N 8.134 128.108 119.914 0.100 0.000 2.443 92 V HA 0.718 4.840 4.120 0.003 0.000 0.293 92 V C 0.990 177.120 176.094 0.061 0.000 1.021 92 V CA 0.715 63.049 62.300 0.058 0.000 0.848 92 V CB 0.708 32.539 31.823 0.013 0.000 0.998 92 V HN 1.341 nan 8.190 nan 0.000 0.424 93 G N 4.595 113.429 108.800 0.056 0.000 5.426 93 G HA2 -0.245 3.717 3.960 0.003 0.000 0.297 93 G HA3 -0.245 3.717 3.960 0.003 0.000 0.297 93 G C 0.092 175.026 174.900 0.057 0.000 1.422 93 G CA 0.839 45.971 45.100 0.053 0.000 0.938 93 G HN 1.256 nan 8.290 nan 0.000 0.754 94 Q N -0.795 119.041 119.800 0.061 0.000 2.578 94 Q HA 0.685 5.027 4.340 0.003 0.000 0.284 94 Q C -1.294 174.740 176.000 0.057 0.000 0.960 94 Q CA -0.275 55.564 55.803 0.059 0.000 0.809 94 Q CB 1.590 30.364 28.738 0.060 0.000 1.462 94 Q HN 2.006 nan 8.270 nan 0.000 0.392 95 A N 1.000 123.846 122.820 0.045 0.000 2.745 95 A HA 0.795 5.117 4.320 0.003 0.000 0.301 95 A C -1.071 176.515 177.584 0.004 0.000 1.188 95 A CA 0.061 52.121 52.037 0.039 0.000 0.746 95 A CB 0.833 19.865 19.000 0.054 0.000 1.207 95 A HN 0.888 nan 8.150 nan 0.000 0.432 96 A N 1.423 124.234 122.820 -0.017 0.000 2.340 96 A HA 0.895 5.217 4.320 0.003 0.000 0.331 96 A C 0.851 178.380 177.584 -0.092 0.000 1.140 96 A CA 0.414 52.394 52.037 -0.094 0.000 0.801 96 A CB 0.851 19.787 19.000 -0.106 0.000 1.234 96 A HN 2.130 nan 8.150 nan 0.000 0.469 97 S N -0.059 115.531 115.700 -0.184 0.000 4.054 97 S HA -0.251 4.221 4.470 0.003 0.000 0.618 97 S C 1.628 176.270 174.600 0.072 0.000 2.026 97 S CA 1.524 59.676 58.200 -0.081 0.000 4.205 97 S CB -0.994 62.197 63.200 -0.014 0.000 0.233 97 S HN 0.886 nan 8.310 nan 0.000 0.612 98 M N 1.465 121.116 119.600 0.086 0.000 2.260 98 M HA -0.072 4.409 4.480 0.003 0.000 0.261 98 M C 2.242 178.567 176.300 0.042 0.000 1.066 98 M CA 2.093 57.432 55.300 0.065 0.000 1.082 98 M CB -2.240 30.391 32.600 0.051 0.000 1.388 98 M HN 0.715 nan 8.290 nan 0.000 0.419 99 G N -0.138 108.686 108.800 0.040 0.000 2.422 99 G HA2 -0.185 3.777 3.960 0.003 0.000 0.218 99 G HA3 -0.185 3.777 3.960 0.003 0.000 0.218 99 G C 1.673 176.600 174.900 0.044 0.000 1.146 99 G CA 1.303 46.428 45.100 0.041 0.000 0.769 99 G HN 0.605 nan 8.290 nan 0.000 0.547 100 S N 0.054 115.787 115.700 0.055 0.000 2.436 100 S HA 0.091 4.563 4.470 0.003 0.000 0.228 100 S C 2.269 176.916 174.600 0.078 0.000 1.014 100 S CA 0.861 59.111 58.200 0.083 0.000 0.950 100 S CB -0.161 63.097 63.200 0.096 0.000 0.784 100 S HN 0.297 nan 8.310 nan 0.000 0.504 101 L N 0.846 122.078 121.223 0.014 0.000 2.056 101 L HA 0.103 4.445 4.340 0.003 0.000 0.207 101 L C 2.312 179.053 176.870 -0.214 0.000 1.078 101 L CA 1.274 55.926 54.840 -0.313 0.000 0.749 101 L CB -0.297 41.516 42.059 -0.410 0.000 0.901 101 L HN 0.312 nan 8.230 nan 0.000 0.433 102 L N -0.801 120.381 121.223 -0.068 0.000 2.093 102 L HA -0.205 4.137 4.340 0.003 0.000 0.208 102 L C 2.516 179.388 176.870 0.004 0.000 1.085 102 L CA 0.727 55.567 54.840 -0.001 0.000 0.755 102 L CB -0.623 41.462 42.059 0.044 0.000 0.904 102 L HN 0.351 nan 8.230 nan 0.000 0.435 103 L N 0.668 121.900 121.223 0.016 0.000 2.017 103 L HA -0.145 4.197 4.340 0.003 0.000 0.208 103 L C 2.579 179.447 176.870 -0.004 0.000 1.073 103 L CA 2.099 56.957 54.840 0.030 0.000 0.745 103 L CB -0.673 41.415 42.059 0.049 0.000 0.894 103 L HN 0.127 nan 8.230 nan 0.000 0.432 104 A N -0.786 122.021 122.820 -0.023 0.000 2.121 104 A HA 0.116 4.438 4.320 0.003 0.000 0.218 104 A C 2.197 179.716 177.584 -0.108 0.000 1.154 104 A CA 1.164 53.187 52.037 -0.024 0.000 0.679 104 A CB -0.938 18.067 19.000 0.009 0.000 0.795 104 A HN 0.565 nan 8.150 nan 0.000 0.458 105 A N -0.294 122.408 122.820 -0.198 0.000 2.251 105 A HA 0.468 4.789 4.320 0.003 0.000 0.209 105 A C 1.355 178.920 177.584 -0.033 0.000 1.187 105 A CA 0.544 52.405 52.037 -0.294 0.000 0.823 105 A CB -0.815 18.133 19.000 -0.087 0.000 0.846 105 A HN 0.628 nan 8.150 nan 0.000 0.486 106 G N -0.597 108.203 108.800 -0.001 0.000 2.667 106 G HA2 0.376 4.338 3.960 0.003 0.000 0.250 106 G HA3 0.376 4.338 3.960 0.003 0.000 0.250 106 G C 0.085 175.007 174.900 0.036 0.000 1.212 106 G CA -0.011 45.095 45.100 0.011 0.000 0.874 106 G HN 0.178 nan 8.290 nan 0.000 0.561 107 T N 2.748 117.308 114.554 0.010 0.000 2.908 107 T HA 0.218 4.570 4.350 0.003 0.000 0.301 107 T C -2.047 172.645 174.700 -0.014 0.000 1.019 107 T CA -0.149 61.955 62.100 0.007 0.000 1.152 107 T CB 0.829 69.691 68.868 -0.011 0.000 0.966 107 T HN 0.225 nan 8.240 nan 0.000 0.540 108 P HA 0.128 nan 4.420 nan 0.000 0.261 108 P C 1.056 178.323 177.300 -0.056 0.000 1.173 108 P CA 1.027 64.112 63.100 -0.025 0.000 0.760 108 P CB 0.164 31.850 31.700 -0.023 0.000 0.783 109 G N 2.723 111.470 108.800 -0.089 0.000 2.176 109 G HA2 -0.298 3.664 3.960 0.003 0.000 0.253 109 G HA3 -0.298 3.664 3.960 0.003 0.000 0.253 109 G C 0.458 175.247 174.900 -0.185 0.000 0.979 109 G CA 0.262 45.295 45.100 -0.112 0.000 0.641 109 G HN 0.526 nan 8.290 nan 0.000 0.530 110 M N 0.100 119.566 119.600 -0.223 0.000 2.596 110 M HA 0.332 4.814 4.480 0.003 0.000 0.364 110 M C 0.437 176.402 176.300 -0.558 0.000 1.158 110 M CA -0.171 54.950 55.300 -0.299 0.000 0.940 110 M CB 0.790 33.351 32.600 -0.065 0.000 1.388 110 M HN 0.069 nan 8.290 nan 0.000 0.522 111 R N 1.248 121.379 120.500 -0.616 0.000 2.265 111 R HA 0.467 4.809 4.340 0.003 0.000 0.328 111 R C -0.588 175.319 176.300 -0.655 0.000 0.969 111 R CA -0.250 55.562 56.100 -0.480 0.000 0.832 111 R CB 1.007 31.183 30.300 -0.207 0.000 1.139 111 R HN 0.275 nan 8.270 nan 0.000 0.457 112 H N -0.009 118.838 119.070 -0.371 0.000 2.737 112 H HA 0.559 5.116 4.556 0.003 0.000 0.358 112 H C -0.564 174.719 175.328 -0.075 0.000 1.187 112 H CA -1.044 54.835 56.048 -0.281 0.000 1.221 112 H CB 2.458 31.888 29.762 -0.554 0.000 1.799 112 H HN 0.430 nan 8.280 nan 0.000 0.568 113 S N 0.810 116.596 115.700 0.144 0.000 2.543 113 S HA 0.309 4.780 4.470 0.003 0.000 0.273 113 S C -0.955 173.708 174.600 0.105 0.000 1.152 113 S CA -0.747 57.528 58.200 0.125 0.000 0.910 113 S CB 0.903 64.145 63.200 0.070 0.000 1.105 113 S HN 0.458 nan 8.310 nan 0.000 0.465 114 L N 5.322 126.603 121.223 0.097 0.000 2.467 114 L HA 0.319 4.661 4.340 0.003 0.000 0.270 114 L C -0.941 175.935 176.870 0.010 0.000 1.205 114 L CA -1.594 53.274 54.840 0.046 0.000 0.828 114 L CB 0.564 42.667 42.059 0.075 0.000 1.101 114 L HN 0.609 nan 8.230 nan 0.000 0.479 115 P HA -0.155 nan 4.420 nan 0.000 0.221 115 P C 0.340 177.653 177.300 0.023 0.000 1.145 115 P CA 1.363 64.434 63.100 -0.048 0.000 0.795 115 P CB 0.208 31.817 31.700 -0.153 0.000 0.775 116 N N -0.749 117.988 118.700 0.062 0.000 2.238 116 N HA 0.100 4.842 4.740 0.003 0.000 0.222 116 N C 0.256 175.798 175.510 0.052 0.000 1.133 116 N CA 0.073 53.160 53.050 0.062 0.000 0.854 116 N CB 0.422 38.958 38.487 0.081 0.000 1.041 116 N HN 0.087 nan 8.380 nan 0.000 0.510 117 S N 1.001 116.732 115.700 0.052 0.000 2.634 117 S HA 0.398 4.870 4.470 0.003 0.000 0.261 117 S C 0.638 175.268 174.600 0.050 0.000 1.271 117 S CA -0.427 57.805 58.200 0.054 0.000 0.985 117 S CB 1.067 64.303 63.200 0.060 0.000 0.968 117 S HN 0.423 nan 8.310 nan 0.000 0.568 118 R N -0.540 119.994 120.500 0.057 0.000 2.771 118 R HA 0.765 5.107 4.340 0.003 0.000 0.274 118 R C -1.931 174.405 176.300 0.060 0.000 0.987 118 R CA -0.749 55.391 56.100 0.067 0.000 0.908 118 R CB 0.626 30.983 30.300 0.094 0.000 1.213 118 R HN 0.379 nan 8.270 nan 0.000 0.468 119 I N 1.989 122.584 120.570 0.041 0.000 2.693 119 I HA 0.565 4.737 4.170 0.003 0.000 0.303 119 I C -0.400 175.664 176.117 -0.087 0.000 1.025 119 I CA -0.948 60.345 61.300 -0.011 0.000 1.086 119 I CB 2.168 40.157 38.000 -0.019 0.000 1.268 119 I HN 0.651 nan 8.210 nan 0.000 0.440 120 M N 6.608 126.097 119.600 -0.185 0.000 2.365 120 M HA 0.602 5.084 4.480 0.003 0.000 0.287 120 M C -2.009 174.059 176.300 -0.386 0.000 1.154 120 M CA -0.512 54.547 55.300 -0.401 0.000 0.941 120 M CB 2.232 34.455 32.600 -0.628 0.000 1.704 120 M HN 0.594 nan 8.290 nan 0.000 0.479 121 I N 1.674 121.980 120.570 -0.440 0.000 2.865 121 I HA 0.811 4.983 4.170 0.003 0.000 0.302 121 I C -1.422 174.522 176.117 -0.289 0.000 1.140 121 I CA -0.536 60.535 61.300 -0.381 0.000 1.021 121 I CB 2.718 40.436 38.000 -0.470 0.000 1.233 121 I HN 0.924 nan 8.210 nan 0.000 0.427 122 H N 1.989 120.947 119.070 -0.186 0.000 3.005 122 H HA 0.306 4.863 4.556 0.002 0.000 0.311 122 H C -1.790 173.530 175.328 -0.013 0.000 1.366 122 H CA -1.239 54.744 56.048 -0.109 0.000 1.210 122 H CB 1.141 30.837 29.762 -0.110 0.000 1.894 122 H HN 0.841 nan 8.280 nan 0.000 0.520 123 Q N 1.421 121.295 119.800 0.123 0.000 2.584 123 Q HA 0.368 4.710 4.340 0.003 0.000 0.235 123 Q C -2.325 173.599 176.000 -0.127 0.000 1.079 123 Q CA -1.660 54.175 55.803 0.054 0.000 0.977 123 Q CB 0.289 29.048 28.738 0.035 0.000 1.293 123 Q HN 0.417 nan 8.270 nan 0.000 0.553 124 P HA 0.114 nan 4.420 nan 0.000 0.276 124 P C -0.931 176.276 177.300 -0.156 0.000 1.252 124 P CA -0.347 62.677 63.100 -0.125 0.000 0.802 124 P CB 1.348 33.004 31.700 -0.074 0.000 1.035 125 S N -0.841 114.775 115.700 -0.140 0.000 2.634 125 S HA 0.882 5.354 4.470 0.003 0.000 0.296 125 S C 0.031 174.591 174.600 -0.067 0.000 1.104 125 S CA -0.302 57.831 58.200 -0.112 0.000 0.920 125 S CB 1.924 65.047 63.200 -0.128 0.000 1.111 125 S HN 0.898 nan 8.310 nan 0.000 0.493 126 G N -0.348 108.421 108.800 -0.052 0.000 2.428 126 G HA2 0.622 4.583 3.960 0.003 0.000 0.305 126 G HA3 0.622 4.583 3.960 0.003 0.000 0.305 126 G C -1.001 173.881 174.900 -0.029 0.000 1.260 126 G CA -0.033 45.046 45.100 -0.036 0.000 0.853 126 G HN 0.995 nan 8.290 nan 0.000 0.480 127 G N -1.481 107.305 108.800 -0.023 0.000 2.619 127 G HA2 0.903 4.865 3.960 0.003 0.000 0.296 127 G HA3 0.903 4.865 3.960 0.003 0.000 0.296 127 G C -0.995 173.894 174.900 -0.017 0.000 1.334 127 G CA 0.320 45.409 45.100 -0.019 0.000 0.934 127 G HN 1.826 nan 8.290 nan 0.000 0.476 128 A N 0.839 123.650 122.820 -0.015 0.000 2.459 128 A HA 0.948 5.270 4.320 0.003 0.000 0.296 128 A C -0.390 177.187 177.584 -0.011 0.000 1.039 128 A CA -0.776 51.252 52.037 -0.014 0.000 0.698 128 A CB 1.543 20.534 19.000 -0.015 0.000 1.261 128 A HN 1.336 nan 8.150 nan 0.000 0.405 129 R N 1.421 121.915 120.500 -0.009 0.000 2.663 129 R HA 0.848 5.189 4.340 0.003 0.000 0.267 129 R C 0.135 176.431 176.300 -0.007 0.000 1.038 129 R CA -0.307 55.788 56.100 -0.008 0.000 0.886 129 R CB 1.029 31.325 30.300 -0.007 0.000 1.249 129 R HN 2.490 nan 8.270 nan 0.000 0.463 130 G N 0.934 109.731 108.800 -0.006 0.000 2.297 130 G HA2 -0.099 3.863 3.960 0.003 0.000 0.209 130 G HA3 -0.099 3.863 3.960 0.003 0.000 0.209 130 G C -1.307 173.590 174.900 -0.005 0.000 1.267 130 G CA -0.814 44.283 45.100 -0.005 0.000 1.127 130 G HN 0.660 nan 8.290 nan 0.000 0.498 131 Q N -0.010 119.788 119.800 -0.005 0.000 2.454 131 Q HA 0.489 4.831 4.340 0.003 0.000 0.247 131 Q C 1.851 177.848 176.000 -0.005 0.000 1.028 131 Q CA 0.144 55.944 55.803 -0.004 0.000 0.910 131 Q CB 1.043 29.779 28.738 -0.004 0.000 1.276 131 Q HN 1.216 nan 8.270 nan 0.000 0.489 132 A N 1.517 124.335 122.820 -0.005 0.000 1.917 132 A HA -0.224 4.098 4.320 0.003 0.000 0.219 132 A C 2.043 179.623 177.584 -0.006 0.000 1.182 132 A CA 2.384 54.418 52.037 -0.005 0.000 0.633 132 A CB -0.881 18.117 19.000 -0.004 0.000 0.819 132 A HN 0.842 nan 8.150 nan 0.000 0.448 133 T N 0.159 114.710 114.554 -0.005 0.000 2.746 133 T HA -0.129 4.223 4.350 0.003 0.000 0.267 133 T C 1.497 176.194 174.700 -0.006 0.000 1.039 133 T CA 1.486 63.583 62.100 -0.005 0.000 1.142 133 T CB -0.386 68.479 68.868 -0.004 0.000 0.866 133 T HN 0.524 nan 8.240 nan 0.000 0.444 134 D N 0.953 121.349 120.400 -0.006 0.000 2.117 134 D HA 0.020 4.662 4.640 0.003 0.000 0.198 134 D C 2.174 178.469 176.300 -0.008 0.000 0.982 134 D CA 0.765 54.761 54.000 -0.007 0.000 0.828 134 D CB -0.277 40.519 40.800 -0.006 0.000 0.967 134 D HN 0.352 nan 8.370 nan 0.000 0.464 135 I N 1.617 122.182 120.570 -0.008 0.000 2.208 135 I HA -0.283 3.889 4.170 0.003 0.000 0.245 135 I C 2.595 178.706 176.117 -0.011 0.000 1.097 135 I CA 1.087 62.382 61.300 -0.010 0.000 1.363 135 I CB -0.234 37.760 38.000 -0.009 0.000 1.051 135 I HN -0.080 nan 8.210 nan 0.000 0.413 136 A N 0.934 123.748 122.820 -0.009 0.000 1.902 136 A HA -0.182 4.140 4.320 0.003 0.000 0.217 136 A C 2.304 179.882 177.584 -0.011 0.000 1.181 136 A CA 1.516 53.547 52.037 -0.010 0.000 0.623 136 A CB -0.807 18.188 19.000 -0.008 0.000 0.818 136 A HN 0.386 nan 8.150 nan 0.000 0.443 137 I N -0.772 119.792 120.570 -0.010 0.000 2.226 137 I HA -0.319 3.852 4.170 0.003 0.000 0.245 137 I C 2.800 178.909 176.117 -0.013 0.000 1.100 137 I CA 1.640 62.934 61.300 -0.010 0.000 1.374 137 I CB -0.337 37.658 38.000 -0.009 0.000 1.057 137 I HN 0.443 nan 8.210 nan 0.000 0.413 138 Q N 0.254 120.046 119.800 -0.014 0.000 2.123 138 Q HA -0.118 4.224 4.340 0.003 0.000 0.199 138 Q C 2.430 178.417 176.000 -0.021 0.000 0.966 138 Q CA 1.533 57.326 55.803 -0.016 0.000 0.845 138 Q CB -0.205 28.524 28.738 -0.015 0.000 0.907 138 Q HN 0.562 nan 8.270 nan 0.000 0.439 139 A N 1.163 123.971 122.820 -0.020 0.000 1.902 139 A HA -0.260 4.062 4.320 0.003 0.000 0.217 139 A C 1.935 179.503 177.584 -0.027 0.000 1.181 139 A CA 1.618 53.640 52.037 -0.024 0.000 0.623 139 A CB -0.533 18.455 19.000 -0.020 0.000 0.818 139 A HN 0.440 nan 8.150 nan 0.000 0.443 140 E N -0.454 119.733 120.200 -0.022 0.000 2.077 140 E HA -0.275 4.077 4.350 0.003 0.000 0.193 140 E C 1.955 178.539 176.600 -0.026 0.000 0.989 140 E CA 1.546 57.933 56.400 -0.022 0.000 0.800 140 E CB -0.105 29.585 29.700 -0.016 0.000 0.746 140 E HN 0.575 nan 8.360 nan 0.000 0.452 141 E N 0.990 121.175 120.200 -0.024 0.000 2.072 141 E HA -0.141 4.210 4.350 0.003 0.000 0.191 141 E C 1.983 178.562 176.600 -0.036 0.000 0.985 141 E CA 1.069 57.453 56.400 -0.026 0.000 0.801 141 E CB -0.384 29.303 29.700 -0.020 0.000 0.750 141 E HN 0.437 nan 8.360 nan 0.000 0.452 142 I N 0.418 120.963 120.570 -0.040 0.000 2.493 142 I HA -0.238 3.934 4.170 0.003 0.000 0.254 142 I C 2.170 178.242 176.117 -0.075 0.000 1.160 142 I CA 1.228 62.495 61.300 -0.054 0.000 1.445 142 I CB -0.080 37.889 38.000 -0.052 0.000 1.086 142 I HN 0.316 nan 8.210 nan 0.000 0.433 143 M N -0.770 118.790 119.600 -0.068 0.000 2.254 143 M HA -0.136 4.345 4.480 0.003 0.000 0.265 143 M C 1.934 178.180 176.300 -0.090 0.000 1.066 143 M CA 1.566 56.816 55.300 -0.084 0.000 1.123 143 M CB -0.637 31.929 32.600 -0.057 0.000 1.388 143 M HN -0.087 nan 8.290 nan 0.000 0.425 144 K N 1.270 121.632 120.400 -0.063 0.000 2.062 144 K HA 0.061 4.383 4.320 0.003 0.000 0.205 144 K C 2.052 178.613 176.600 -0.065 0.000 1.051 144 K CA 1.202 57.458 56.287 -0.052 0.000 0.941 144 K CB -0.303 32.178 32.500 -0.030 0.000 0.719 144 K HN 0.367 nan 8.250 nan 0.000 0.440 145 L N 1.357 122.539 121.223 -0.068 0.000 2.046 145 L HA -0.220 4.122 4.340 0.003 0.000 0.208 145 L C 2.644 179.444 176.870 -0.117 0.000 1.077 145 L CA 1.345 56.144 54.840 -0.068 0.000 0.747 145 L CB -0.390 41.635 42.059 -0.057 0.000 0.896 145 L HN 0.196 nan 8.230 nan 0.000 0.432 146 K N 0.228 120.515 120.400 -0.188 0.000 2.009 146 K HA -0.209 4.113 4.320 0.003 0.000 0.210 146 K C 2.239 178.534 176.600 -0.508 0.000 1.049 146 K CA 1.361 57.417 56.287 -0.385 0.000 0.929 146 K CB 0.093 32.345 32.500 -0.413 0.000 0.714 146 K HN 0.082 nan 8.250 nan 0.000 0.440 147 K N 0.774 120.992 120.400 -0.303 0.000 2.063 147 K HA -0.228 4.094 4.320 0.003 0.000 0.208 147 K C 2.207 178.796 176.600 -0.018 0.000 1.048 147 K CA 1.639 57.842 56.287 -0.139 0.000 0.928 147 K CB -0.328 32.142 32.500 -0.051 0.000 0.713 147 K HN 0.449 nan 8.250 nan 0.000 0.442 148 Q N 0.923 120.703 119.800 -0.032 0.000 2.084 148 Q HA -0.121 4.221 4.340 0.003 0.000 0.202 148 Q C 2.183 178.204 176.000 0.035 0.000 0.978 148 Q CA 1.167 56.976 55.803 0.009 0.000 0.844 148 Q CB -0.042 28.692 28.738 -0.006 0.000 0.898 148 Q HN 0.253 nan 8.270 nan 0.000 0.426 149 L N -0.395 120.847 121.223 0.031 0.000 2.093 149 L HA -0.170 4.172 4.340 0.003 0.000 0.208 149 L C 2.324 179.424 176.870 0.383 0.000 1.085 149 L CA 0.692 55.612 54.840 0.134 0.000 0.755 149 L CB -0.517 41.636 42.059 0.156 0.000 0.904 149 L HN 0.294 nan 8.230 nan 0.000 0.435 150 Y N 0.676 121.060 120.300 0.140 0.000 2.145 150 Y HA -0.208 4.343 4.550 0.003 0.000 0.286 150 Y C 2.643 178.627 175.900 0.139 0.000 1.145 150 Y CA 0.748 58.937 58.100 0.147 0.000 1.148 150 Y CB -0.952 37.554 38.460 0.076 0.000 0.981 150 Y HN 0.288 nan 8.280 nan 0.000 0.507 151 N N 0.310 119.162 118.700 0.254 0.000 2.149 151 N HA -0.165 4.577 4.740 0.003 0.000 0.188 151 N C 2.031 177.623 175.510 0.137 0.000 1.019 151 N CA 1.368 54.511 53.050 0.156 0.000 0.857 151 N CB -0.554 37.997 38.487 0.108 0.000 0.997 151 N HN 0.358 nan 8.380 nan 0.000 0.426 152 I N -0.171 120.461 120.570 0.103 0.000 2.252 152 I HA -0.273 3.899 4.170 0.003 0.000 0.245 152 I C 1.826 177.988 176.117 0.075 0.000 1.102 152 I CA 1.081 62.395 61.300 0.023 0.000 1.385 152 I CB -0.296 37.530 38.000 -0.291 0.000 1.064 152 I HN 0.066 nan 8.210 nan 0.000 0.414 153 Y N 0.676 121.025 120.300 0.082 0.000 2.200 153 Y HA -0.220 4.332 4.550 0.003 0.000 0.290 153 Y C 2.672 178.625 175.900 0.088 0.000 1.137 153 Y CA 1.338 59.497 58.100 0.099 0.000 1.163 153 Y CB -0.408 38.113 38.460 0.102 0.000 0.988 153 Y HN 0.119 nan 8.280 nan 0.000 0.518 154 A N 0.256 123.205 122.820 0.214 0.000 1.908 154 A HA -0.267 4.055 4.320 0.003 0.000 0.218 154 A C 2.198 179.814 177.584 0.054 0.000 1.181 154 A CA 2.037 54.128 52.037 0.090 0.000 0.627 154 A CB -0.669 18.370 19.000 0.065 0.000 0.818 154 A HN 0.450 nan 8.150 nan 0.000 0.445 155 K N -1.261 119.180 120.400 0.069 0.000 2.026 155 K HA -0.229 4.093 4.320 0.003 0.000 0.208 155 K C 1.841 178.386 176.600 -0.091 0.000 1.048 155 K CA 1.934 58.209 56.287 -0.019 0.000 0.929 155 K CB -0.297 32.186 32.500 -0.027 0.000 0.713 155 K HN 0.622 nan 8.250 nan 0.000 0.439 156 H N -0.876 118.212 119.070 0.029 0.000 2.482 156 H HA -0.006 4.552 4.556 0.004 0.000 0.286 156 H C 1.880 177.219 175.328 0.019 0.000 1.017 156 H CA 1.712 57.776 56.048 0.025 0.000 1.322 156 H CB 0.297 30.074 29.762 0.025 0.000 1.426 156 H HN 0.464 nan 8.280 nan 0.000 0.546 157 T N -2.233 112.394 114.554 0.122 0.000 3.037 157 T HA 0.084 4.436 4.350 0.003 0.000 0.251 157 T C 0.919 175.574 174.700 -0.076 0.000 1.079 157 T CA 0.031 62.147 62.100 0.027 0.000 1.067 157 T CB 0.168 69.029 68.868 -0.012 0.000 0.948 157 T HN 0.245 nan 8.240 nan 0.000 0.496 158 K N 0.281 120.646 120.400 -0.058 0.000 3.341 158 K HA -0.133 4.188 4.320 0.003 0.000 0.305 158 K C -0.353 176.177 176.600 -0.117 0.000 1.270 158 K CA 0.566 56.806 56.287 -0.079 0.000 0.897 158 K CB -1.286 31.169 32.500 -0.075 0.000 1.264 158 K HN 0.491 nan 8.250 nan 0.000 0.468 159 Q N 0.966 120.666 119.800 -0.167 0.000 2.306 159 Q HA 0.222 4.564 4.340 0.003 0.000 0.241 159 Q C 0.755 176.682 176.000 -0.122 0.000 0.948 159 Q CA 0.109 55.782 55.803 -0.218 0.000 0.886 159 Q CB 1.464 29.959 28.738 -0.406 0.000 1.227 159 Q HN 0.336 nan 8.270 nan 0.000 0.457 160 S N 0.457 116.094 115.700 -0.105 0.000 2.589 160 S HA 0.150 4.622 4.470 0.003 0.000 0.265 160 S C 1.386 175.953 174.600 -0.055 0.000 1.342 160 S CA -0.523 57.641 58.200 -0.062 0.000 1.005 160 S CB 0.423 63.593 63.200 -0.051 0.000 0.909 160 S HN 0.615 nan 8.310 nan 0.000 0.555 161 L N 0.774 121.982 121.223 -0.025 0.000 2.083 161 L HA -0.136 4.206 4.340 0.003 0.000 0.209 161 L C 3.125 179.966 176.870 -0.049 0.000 1.083 161 L CA 1.574 56.405 54.840 -0.016 0.000 0.752 161 L CB -0.592 41.487 42.059 0.034 0.000 0.899 161 L HN 0.857 nan 8.230 nan 0.000 0.433 162 Q N 0.251 120.032 119.800 -0.033 0.000 2.061 162 Q HA -0.205 4.137 4.340 0.003 0.000 0.204 162 Q C 2.234 178.202 176.000 -0.054 0.000 0.984 162 Q CA 2.110 57.894 55.803 -0.032 0.000 0.846 162 Q CB -0.071 28.656 28.738 -0.019 0.000 0.902 162 Q HN 0.380 nan 8.270 nan 0.000 0.421 163 V N 1.411 121.290 119.914 -0.058 0.000 2.343 163 V HA -0.266 3.856 4.120 0.003 0.000 0.247 163 V C 2.530 178.598 176.094 -0.043 0.000 1.051 163 V CA 1.240 63.514 62.300 -0.044 0.000 1.036 163 V CB -0.501 31.276 31.823 -0.077 0.000 0.654 163 V HN 0.361 nan 8.190 nan 0.000 0.451 164 I N 0.105 120.608 120.570 -0.112 0.000 2.179 164 I HA -0.207 3.965 4.170 0.003 0.000 0.242 164 I C 2.515 178.341 176.117 -0.485 0.000 1.088 164 I CA 1.624 62.794 61.300 -0.216 0.000 1.357 164 I CB -1.268 36.580 38.000 -0.252 0.000 1.051 164 I HN 0.452 nan 8.210 nan 0.000 0.409 165 E N 0.451 120.357 120.200 -0.490 0.000 2.049 165 E HA -0.245 4.107 4.350 0.003 0.000 0.198 165 E C 2.324 178.812 176.600 -0.186 0.000 1.007 165 E CA 1.925 58.070 56.400 -0.424 0.000 0.809 165 E CB -0.231 29.418 29.700 -0.086 0.000 0.749 165 E HN 0.321 nan 8.360 nan 0.000 0.450 166 S N 0.139 115.776 115.700 -0.106 0.000 2.368 166 S HA -0.149 4.323 4.470 0.003 0.000 0.225 166 S C 2.021 176.586 174.600 -0.058 0.000 1.030 166 S CA 1.181 59.351 58.200 -0.049 0.000 0.999 166 S CB -0.143 63.043 63.200 -0.023 0.000 0.844 166 S HN 0.331 nan 8.310 nan 0.000 0.459 167 A N 0.359 123.133 122.820 -0.077 0.000 2.119 167 A HA 0.277 4.599 4.320 0.003 0.000 0.217 167 A C 1.931 179.419 177.584 -0.160 0.000 1.153 167 A CA 0.904 52.882 52.037 -0.099 0.000 0.692 167 A CB -0.324 18.650 19.000 -0.043 0.000 0.799 167 A HN 0.642 nan 8.150 nan 0.000 0.458 168 M N -1.576 117.924 119.600 -0.166 0.000 2.313 168 M HA 0.122 4.604 4.480 0.003 0.000 0.273 168 M C 1.408 177.729 176.300 0.034 0.000 1.049 168 M CA 0.134 55.375 55.300 -0.097 0.000 1.004 168 M CB 0.622 33.147 32.600 -0.124 0.000 1.461 168 M HN 0.330 nan 8.290 nan 0.000 0.514 169 E N 1.560 121.774 120.200 0.023 0.000 2.160 169 E HA -0.045 4.307 4.350 0.003 0.000 0.195 169 E C 0.308 176.926 176.600 0.031 0.000 0.991 169 E CA 1.199 57.631 56.400 0.053 0.000 0.810 169 E CB 0.462 30.182 29.700 0.034 0.000 0.742 169 E HN 0.158 nan 8.360 nan 0.000 0.466 170 R N 0.299 120.808 120.500 0.016 0.000 2.836 170 R HA 0.242 4.583 4.340 0.003 0.000 0.269 170 R C -1.060 175.251 176.300 0.018 0.000 1.010 170 R CA -0.876 55.237 56.100 0.022 0.000 0.930 170 R CB 0.569 30.880 30.300 0.018 0.000 1.218 170 R HN -0.028 nan 8.270 nan 0.000 0.473 171 D N 1.625 122.049 120.400 0.040 0.000 2.531 171 D HA -0.031 4.610 4.640 0.003 0.000 0.239 171 D C 0.165 176.371 176.300 -0.157 0.000 1.144 171 D CA 0.756 54.716 54.000 -0.066 0.000 0.869 171 D CB 0.407 41.184 40.800 -0.040 0.000 1.160 171 D HN 0.088 nan 8.370 nan 0.000 0.484 172 R N 2.964 123.282 120.500 -0.304 0.000 2.358 172 R HA 0.235 4.577 4.340 0.003 0.000 0.309 172 R C -1.615 174.479 176.300 -0.344 0.000 1.026 172 R CA -0.637 55.314 56.100 -0.249 0.000 0.909 172 R CB -0.200 29.946 30.300 -0.256 0.000 1.153 172 R HN 0.259 nan 8.270 nan 0.000 0.515 173 Y N 3.947 124.174 120.300 -0.121 0.000 2.304 173 Y HA 0.455 5.006 4.550 0.002 0.000 0.327 173 Y C 0.580 176.410 175.900 -0.118 0.000 1.209 173 Y CA -0.031 58.003 58.100 -0.110 0.000 1.299 173 Y CB 1.245 39.662 38.460 -0.072 0.000 1.249 173 Y HN 0.323 nan 8.280 nan 0.000 0.519 174 M N 1.836 121.457 119.600 0.036 0.000 2.433 174 M HA 0.338 4.819 4.480 0.003 0.000 0.290 174 M C -0.533 175.780 176.300 0.022 0.000 1.173 174 M CA -0.834 54.459 55.300 -0.012 0.000 0.905 174 M CB 2.457 34.999 32.600 -0.096 0.000 1.692 174 M HN 0.698 nan 8.290 nan 0.000 0.462 175 S N 1.044 116.756 115.700 0.020 0.000 2.655 175 S HA 0.467 4.939 4.470 0.003 0.000 0.265 175 S C -2.301 172.313 174.600 0.022 0.000 1.240 175 S CA -1.021 57.194 58.200 0.024 0.000 0.986 175 S CB 0.599 63.811 63.200 0.019 0.000 0.985 175 S HN 0.435 nan 8.310 nan 0.000 0.562 176 P HA -0.077 nan 4.420 nan 0.000 0.215 176 P C 1.549 178.864 177.300 0.024 0.000 1.153 176 P CA 1.556 64.671 63.100 0.025 0.000 0.853 176 P CB -0.084 31.629 31.700 0.021 0.000 0.788 177 M N -1.029 118.583 119.600 0.021 0.000 2.117 177 M HA -0.177 4.305 4.480 0.003 0.000 0.262 177 M C 1.990 178.311 176.300 0.034 0.000 1.065 177 M CA 1.824 57.137 55.300 0.022 0.000 1.114 177 M CB -0.906 31.705 32.600 0.017 0.000 1.361 177 M HN -0.020 nan 8.290 nan 0.000 0.408 178 E N 0.629 120.849 120.200 0.033 0.000 2.110 178 E HA -0.142 4.209 4.350 0.003 0.000 0.193 178 E C 2.148 178.793 176.600 0.075 0.000 0.988 178 E CA 1.229 57.656 56.400 0.045 0.000 0.804 178 E CB -0.215 29.496 29.700 0.018 0.000 0.745 178 E HN 0.522 nan 8.360 nan 0.000 0.458 179 A N 1.307 124.159 122.820 0.053 0.000 1.933 179 A HA -0.262 4.060 4.320 0.003 0.000 0.218 179 A C 2.138 179.793 177.584 0.118 0.000 1.175 179 A CA 1.510 53.595 52.037 0.081 0.000 0.628 179 A CB -0.444 18.582 19.000 0.044 0.000 0.814 179 A HN 0.218 nan 8.150 nan 0.000 0.444 180 Q N -0.575 119.268 119.800 0.071 0.000 2.050 180 Q HA -0.203 4.139 4.340 0.003 0.000 0.202 180 Q C 1.817 177.856 176.000 0.064 0.000 0.980 180 Q CA 1.582 57.414 55.803 0.049 0.000 0.840 180 Q CB -0.146 28.605 28.738 0.022 0.000 0.898 180 Q HN 0.625 nan 8.270 nan 0.000 0.424 181 E N -0.004 120.241 120.200 0.075 0.000 2.118 181 E HA -0.188 4.164 4.350 0.003 0.000 0.195 181 E C 1.693 178.352 176.600 0.099 0.000 0.992 181 E CA 0.831 57.274 56.400 0.071 0.000 0.804 181 E CB -0.347 29.396 29.700 0.073 0.000 0.741 181 E HN 0.374 nan 8.360 nan 0.000 0.458 182 F N 0.433 120.380 119.950 -0.006 0.000 2.365 182 F HA 0.019 4.548 4.527 0.004 0.000 0.300 182 F C 1.512 177.316 175.800 0.007 0.000 1.090 182 F CA 1.588 59.585 58.000 -0.006 0.000 1.408 182 F CB 0.266 39.260 39.000 -0.010 0.000 1.060 182 F HN 0.171 nan 8.300 nan 0.000 0.534 183 G N 0.001 108.865 108.800 0.107 0.000 2.148 183 G HA2 -0.256 3.706 3.960 0.003 0.000 0.203 183 G HA3 -0.256 3.706 3.960 0.003 0.000 0.203 183 G C 1.038 176.011 174.900 0.122 0.000 0.993 183 G CA 0.228 45.352 45.100 0.041 0.000 0.661 183 G HN 0.417 nan 8.290 nan 0.000 0.518 184 I N -0.251 120.443 120.570 0.207 0.000 2.500 184 I HA 0.183 4.355 4.170 0.003 0.000 0.252 184 I C 1.238 177.408 176.117 0.089 0.000 1.142 184 I CA 1.380 62.796 61.300 0.192 0.000 1.451 184 I CB -0.053 38.075 38.000 0.213 0.000 1.093 184 I HN 0.391 nan 8.210 nan 0.000 0.430 185 L N -4.444 116.809 121.223 0.050 0.000 2.403 185 L HA 0.570 4.912 4.340 0.003 0.000 0.253 185 L C -0.301 176.539 176.870 -0.050 0.000 1.045 185 L CA -0.640 54.187 54.840 -0.021 0.000 0.845 185 L CB 0.846 42.890 42.059 -0.026 0.000 1.447 185 L HN -0.273 nan 8.230 nan 0.000 0.411 186 D N -0.672 119.651 120.400 -0.128 0.000 2.525 186 D HA 0.145 4.787 4.640 0.003 0.000 0.248 186 D C -0.233 175.999 176.300 -0.114 0.000 1.000 186 D CA 0.821 54.744 54.000 -0.127 0.000 0.923 186 D CB 0.668 41.358 40.800 -0.182 0.000 1.101 186 D HN 0.498 nan 8.370 nan 0.000 0.493 187 K N 1.208 121.513 120.400 -0.159 0.000 2.376 187 K HA 0.493 4.815 4.320 0.003 0.000 0.257 187 K C -1.011 175.587 176.600 -0.004 0.000 0.939 187 K CA -0.527 55.721 56.287 -0.064 0.000 0.809 187 K CB 3.450 35.935 32.500 -0.025 0.000 1.121 187 K HN -0.248 nan 8.250 nan 0.000 0.425 188 V N 5.184 125.103 119.914 0.009 0.000 2.348 188 V HA 0.213 4.335 4.120 0.003 0.000 0.270 188 V C 0.195 176.297 176.094 0.013 0.000 1.037 188 V CA -0.812 61.496 62.300 0.012 0.000 0.872 188 V CB 0.488 32.310 31.823 -0.000 0.000 1.002 188 V HN 0.621 nan 8.190 nan 0.000 0.464 189 L N 5.614 126.851 121.223 0.024 0.000 2.461 189 L HA 0.346 4.688 4.340 0.003 0.000 0.272 189 L C 0.136 176.943 176.870 -0.104 0.000 1.197 189 L CA -0.115 54.728 54.840 0.006 0.000 0.836 189 L CB 0.803 42.890 42.059 0.046 0.000 1.105 189 L HN 0.603 nan 8.230 nan 0.000 0.477 190 V N -1.070 118.797 119.914 -0.079 0.000 2.448 190 V HA 0.410 4.532 4.120 0.003 0.000 0.295 190 V C 0.032 176.083 176.094 -0.072 0.000 1.025 190 V CA -0.923 61.314 62.300 -0.105 0.000 0.859 190 V CB 1.178 32.987 31.823 -0.023 0.000 0.988 190 V HN 0.537 nan 8.190 nan 0.000 0.431 191 H N 3.834 122.919 119.070 0.026 0.000 2.790 191 H HA 0.396 4.954 4.556 0.003 0.000 0.358 191 H C -1.995 173.342 175.328 0.015 0.000 1.103 191 H CA -0.947 55.111 56.048 0.017 0.000 1.426 191 H CB 0.691 30.460 29.762 0.012 0.000 1.424 191 H HN 0.635 nan 8.280 nan 0.000 0.599 192 P HA 0.135 nan 4.420 nan 0.000 0.273 192 P C -1.841 175.498 177.300 0.064 0.000 1.250 192 P CA -0.866 62.280 63.100 0.078 0.000 0.793 192 P CB -0.248 31.484 31.700 0.054 0.000 1.011 193 P HA 0.000 nan 4.420 nan 0.000 0.216 193 P CA 0.000 63.118 63.100 0.029 0.000 0.800 193 P CB 0.000 31.713 31.700 0.022 0.000 0.726