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_E 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 HPPQDGEDEP DATA SEQUENCE TLVQK 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 0.000 177.329 177.300 0.049 0.000 1.155 1 P CA 0.000 63.124 63.100 0.040 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 L N 0.429 121.683 121.223 0.052 0.000 1.997 2 L HA -0.127 4.214 4.340 0.002 0.000 0.227 2 L C 1.055 177.967 176.870 0.070 0.000 1.087 2 L CA 1.302 56.178 54.840 0.060 0.000 0.797 2 L CB -1.404 40.698 42.059 0.071 0.000 0.902 2 L HN 0.134 nan 8.230 nan 0.000 0.441 3 I N 1.166 121.796 120.570 0.101 0.000 2.741 3 I HA 0.009 4.180 4.170 0.002 0.000 0.288 3 I C -1.643 174.521 176.117 0.077 0.000 1.192 3 I CA -1.279 60.085 61.300 0.107 0.000 1.426 3 I CB -0.483 37.626 38.000 0.182 0.000 1.367 3 I HN -0.002 nan 8.210 nan 0.000 0.563 4 P HA 0.391 nan 4.420 nan 0.000 0.275 4 P C -0.689 176.623 177.300 0.020 0.000 1.270 4 P CA -0.299 62.805 63.100 0.007 0.000 0.791 4 P CB 0.721 32.403 31.700 -0.030 0.000 1.089 5 I N -1.337 119.227 120.570 -0.010 0.000 2.710 5 I HA 0.264 4.435 4.170 0.002 0.000 0.290 5 I C -0.017 176.079 176.117 -0.035 0.000 1.318 5 I CA -0.769 60.517 61.300 -0.024 0.000 1.045 5 I CB 1.585 39.546 38.000 -0.065 0.000 1.307 5 I HN 0.156 nan 8.210 nan 0.000 0.424 6 V N 5.394 125.290 119.914 -0.030 0.000 3.064 6 V HA 0.578 4.699 4.120 0.002 0.000 0.215 6 V C 0.328 176.404 176.094 -0.030 0.000 1.167 6 V CA 0.482 62.767 62.300 -0.026 0.000 1.286 6 V CB 0.073 31.886 31.823 -0.016 0.000 1.103 6 V HN 0.591 nan 8.190 nan 0.000 0.510 18 D N 1.409 122.012 120.400 0.339 0.000 8.877 18 D HA -0.175 4.466 4.640 0.002 0.000 0.270 18 D C 0.440 176.886 176.300 0.242 0.000 2.474 18 D CA 0.742 55.210 54.000 0.779 0.000 2.317 18 D CB 0.058 41.494 40.800 1.060 0.000 0.943 18 D HN 0.602 nan 8.370 nan 0.000 0.652 19 I N 4.513 125.125 120.570 0.069 0.000 2.194 19 I HA -0.287 3.884 4.170 0.002 0.000 0.246 19 I C 1.725 177.758 176.117 -0.141 0.000 1.093 19 I CA 1.780 63.016 61.300 -0.106 0.000 1.355 19 I CB -0.760 37.078 38.000 -0.270 0.000 1.046 19 I HN 0.545 nan 8.210 nan 0.000 0.413 20 Y N 0.589 120.918 120.300 0.049 0.000 2.220 20 Y HA -0.118 4.432 4.550 0.001 0.000 0.291 20 Y C 2.898 178.803 175.900 0.008 0.000 1.129 20 Y CA 1.401 59.511 58.100 0.017 0.000 1.161 20 Y CB -0.935 37.517 38.460 -0.013 0.000 0.997 20 Y HN 0.093 nan 8.280 nan 0.000 0.522 21 S N -0.354 115.436 115.700 0.150 0.000 2.399 21 S HA -0.164 4.307 4.470 0.002 0.000 0.231 21 S C 2.168 176.827 174.600 0.100 0.000 1.022 21 S CA 0.783 59.038 58.200 0.093 0.000 0.983 21 S CB -0.156 63.107 63.200 0.104 0.000 0.803 21 S HN 0.269 nan 8.310 nan 0.000 0.480 22 R N 0.922 121.481 120.500 0.099 0.000 2.066 22 R HA 0.052 4.393 4.340 0.002 0.000 0.232 22 R C 1.917 178.251 176.300 0.057 0.000 1.131 22 R CA 1.102 57.243 56.100 0.069 0.000 0.955 22 R CB -0.886 29.440 30.300 0.044 0.000 0.851 22 R HN 0.327 nan 8.270 nan 0.000 0.432 23 L N 1.149 122.403 121.223 0.053 0.000 2.201 23 L HA -0.130 4.211 4.340 0.002 0.000 0.212 23 L C 2.321 179.221 176.870 0.050 0.000 1.105 23 L CA 0.943 55.810 54.840 0.045 0.000 0.775 23 L CB -0.760 41.332 42.059 0.055 0.000 0.913 23 L HN 0.192 nan 8.230 nan 0.000 0.440 24 L N -0.066 121.201 121.223 0.074 0.000 2.083 24 L HA -0.209 4.132 4.340 0.002 0.000 0.209 24 L C 2.525 179.464 176.870 0.115 0.000 1.083 24 L CA 1.659 56.551 54.840 0.086 0.000 0.752 24 L CB -0.656 41.450 42.059 0.079 0.000 0.899 24 L HN 0.336 nan 8.230 nan 0.000 0.433 25 R N -0.127 120.437 120.500 0.106 0.000 2.293 25 R HA -0.114 4.227 4.340 0.002 0.000 0.219 25 R C 0.961 177.313 176.300 0.088 0.000 1.091 25 R CA 0.825 56.993 56.100 0.114 0.000 1.004 25 R CB 0.208 30.562 30.300 0.091 0.000 0.865 25 R HN 0.418 nan 8.270 nan 0.000 0.469 26 E N 0.408 120.651 120.200 0.072 0.000 2.451 26 E HA 0.047 4.398 4.350 0.002 0.000 0.194 26 E C -0.324 176.325 176.600 0.082 0.000 1.027 26 E CA -0.108 56.329 56.400 0.062 0.000 0.914 26 E CB 0.428 30.149 29.700 0.036 0.000 1.054 26 E HN 0.220 nan 8.360 nan 0.000 0.461 27 R N 0.273 120.823 120.500 0.085 0.000 3.651 27 R HA -0.164 4.177 4.340 0.002 0.000 0.292 27 R C -0.155 176.187 176.300 0.070 0.000 1.161 27 R CA 0.506 56.656 56.100 0.084 0.000 0.787 27 R CB -2.195 28.157 30.300 0.087 0.000 1.249 27 R HN 0.189 nan 8.270 nan 0.000 0.476 28 I N 0.954 121.526 120.570 0.003 0.000 2.339 28 I HA 0.302 4.473 4.170 0.002 0.000 0.290 28 I C 0.304 176.350 176.117 -0.119 0.000 0.994 28 I CA -0.941 60.266 61.300 -0.155 0.000 1.191 28 I CB 1.932 39.757 38.000 -0.291 0.000 1.343 28 I HN -0.198 nan 8.210 nan 0.000 0.458 29 V N 5.804 125.636 119.914 -0.137 0.000 2.448 29 V HA 0.316 4.437 4.120 0.002 0.000 0.295 29 V C -0.370 175.701 176.094 -0.038 0.000 1.025 29 V CA -0.572 61.700 62.300 -0.047 0.000 0.859 29 V CB 1.685 33.506 31.823 -0.003 0.000 0.988 29 V HN 0.782 nan 8.190 nan 0.000 0.431 30 C N 4.904 124.216 119.300 0.020 0.000 2.273 30 C HA 0.599 5.060 4.460 0.002 0.000 0.328 30 C C 0.351 175.367 174.990 0.044 0.000 1.275 30 C CA -0.785 58.284 59.018 0.084 0.000 1.704 30 C CB 0.653 28.473 27.740 0.134 0.000 2.326 30 C HN 0.628 nan 8.230 nan 0.000 0.517 31 V N 6.242 126.206 119.914 0.084 0.000 2.275 31 V HA 0.429 4.550 4.120 0.002 0.000 0.272 31 V C 0.065 176.196 176.094 0.063 0.000 1.028 31 V CA 0.012 62.345 62.300 0.055 0.000 0.810 31 V CB 0.229 32.093 31.823 0.068 0.000 1.043 31 V HN 0.940 nan 8.190 nan 0.000 0.453 32 M N 2.713 122.329 119.600 0.027 0.000 2.464 32 M HA 0.946 5.427 4.480 0.002 0.000 0.308 32 M C 0.290 176.597 176.300 0.012 0.000 1.127 32 M CA -0.272 55.047 55.300 0.031 0.000 0.913 32 M CB 2.164 34.783 32.600 0.031 0.000 1.689 32 M HN 0.764 nan 8.290 nan 0.000 0.445 33 G N 2.333 111.147 108.800 0.024 0.000 2.760 33 G HA2 -0.088 3.873 3.960 0.002 0.000 0.246 33 G HA3 -0.088 3.873 3.960 0.002 0.000 0.246 33 G C -3.286 171.625 174.900 0.018 0.000 1.359 33 G CA -1.211 43.900 45.100 0.018 0.000 0.861 33 G HN 0.609 nan 8.290 nan 0.000 0.541 34 P HA 0.315 nan 4.420 nan 0.000 0.264 34 P C 0.203 177.512 177.300 0.015 0.000 1.193 34 P CA 0.118 63.229 63.100 0.019 0.000 0.763 34 P CB 0.331 32.042 31.700 0.017 0.000 0.810 35 I N 4.299 124.881 120.570 0.020 0.000 2.371 35 I HA 0.241 4.412 4.170 0.002 0.000 0.290 35 I C 0.601 176.727 176.117 0.015 0.000 1.028 35 I CA 0.183 61.494 61.300 0.018 0.000 1.345 35 I CB 0.703 38.718 38.000 0.025 0.000 1.407 35 I HN 0.460 nan 8.210 nan 0.000 0.501 36 D N 3.078 123.483 120.400 0.009 0.000 2.752 36 D HA 0.195 4.836 4.640 0.002 0.000 0.313 36 D C 0.134 176.436 176.300 0.003 0.000 1.225 36 D CA -0.570 53.433 54.000 0.006 0.000 0.976 36 D CB 0.461 41.263 40.800 0.004 0.000 1.443 36 D HN 0.190 nan 8.370 nan 0.000 0.515 37 D N -0.443 119.957 120.400 0.001 0.000 2.149 37 D HA -0.151 4.490 4.640 0.002 0.000 0.198 37 D C 1.952 178.248 176.300 -0.007 0.000 0.990 37 D CA 2.451 56.450 54.000 -0.002 0.000 0.839 37 D CB -0.327 40.472 40.800 -0.003 0.000 0.948 37 D HN 0.452 nan 8.370 nan 0.000 0.460 38 S N -0.097 115.596 115.700 -0.010 0.000 2.368 38 S HA -0.100 4.371 4.470 0.002 0.000 0.224 38 S C 2.276 176.863 174.600 -0.021 0.000 1.029 38 S CA 0.802 58.992 58.200 -0.017 0.000 0.988 38 S CB -0.702 62.486 63.200 -0.020 0.000 0.838 38 S HN 0.093 nan 8.310 nan 0.000 0.462 39 V N 2.866 122.769 119.914 -0.019 0.000 2.261 39 V HA -0.149 3.972 4.120 0.002 0.000 0.246 39 V C 3.188 179.274 176.094 -0.014 0.000 1.047 39 V CA 1.787 64.074 62.300 -0.021 0.000 1.015 39 V CB -1.557 30.257 31.823 -0.014 0.000 0.642 39 V HN 0.667 nan 8.190 nan 0.000 0.446 40 A N -0.277 122.541 122.820 -0.004 0.000 1.883 40 A HA -0.251 4.070 4.320 0.002 0.000 0.217 40 A C 2.476 180.058 177.584 -0.002 0.000 1.186 40 A CA 2.489 54.527 52.037 0.002 0.000 0.624 40 A CB -0.829 18.175 19.000 0.008 0.000 0.822 40 A HN 0.535 nan 8.150 nan 0.000 0.444 41 S N -0.588 115.108 115.700 -0.008 0.000 2.370 41 S HA -0.157 4.314 4.470 0.002 0.000 0.226 41 S C 1.853 176.445 174.600 -0.014 0.000 1.033 41 S CA 1.526 59.720 58.200 -0.010 0.000 1.011 41 S CB -0.448 62.744 63.200 -0.014 0.000 0.852 41 S HN 0.432 nan 8.310 nan 0.000 0.457 42 L N 1.651 122.860 121.223 -0.023 0.000 2.027 42 L HA -0.027 4.314 4.340 0.002 0.000 0.206 42 L C 2.261 179.119 176.870 -0.021 0.000 1.074 42 L CA 1.444 56.264 54.840 -0.033 0.000 0.745 42 L CB -0.654 41.373 42.059 -0.053 0.000 0.898 42 L HN 0.127 nan 8.230 nan 0.000 0.433 43 V N -0.365 119.541 119.914 -0.013 0.000 2.343 43 V HA -0.312 3.809 4.120 0.002 0.000 0.247 43 V C 2.434 178.536 176.094 0.014 0.000 1.051 43 V CA 2.127 64.427 62.300 0.001 0.000 1.036 43 V CB -0.472 31.354 31.823 0.006 0.000 0.654 43 V HN 0.382 nan 8.190 nan 0.000 0.451 44 I N 0.477 121.054 120.570 0.012 0.000 2.179 44 I HA -0.244 3.927 4.170 0.002 0.000 0.242 44 I C 2.666 178.803 176.117 0.033 0.000 1.088 44 I CA 1.524 62.836 61.300 0.020 0.000 1.357 44 I CB -0.579 37.427 38.000 0.011 0.000 1.051 44 I HN 0.293 nan 8.210 nan 0.000 0.409 45 A N 0.060 122.896 122.820 0.025 0.000 1.972 45 A HA -0.256 4.065 4.320 0.002 0.000 0.219 45 A C 2.238 179.869 177.584 0.078 0.000 1.169 45 A CA 1.587 53.647 52.037 0.038 0.000 0.635 45 A CB -0.526 18.478 19.000 0.006 0.000 0.810 45 A HN 0.498 nan 8.150 nan 0.000 0.446 46 Q N -0.567 119.271 119.800 0.064 0.000 2.083 46 Q HA -0.003 4.338 4.340 0.002 0.000 0.198 46 Q C 2.085 178.174 176.000 0.149 0.000 0.969 46 Q CA 1.191 57.061 55.803 0.112 0.000 0.838 46 Q CB -0.272 28.502 28.738 0.059 0.000 0.900 46 Q HN 0.674 nan 8.270 nan 0.000 0.436 47 L N 0.449 121.722 121.223 0.084 0.000 2.017 47 L HA -0.222 4.119 4.340 0.002 0.000 0.208 47 L C 2.336 179.241 176.870 0.060 0.000 1.073 47 L CA 1.076 55.951 54.840 0.057 0.000 0.745 47 L CB -0.505 41.574 42.059 0.032 0.000 0.894 47 L HN 0.262 nan 8.230 nan 0.000 0.432 48 L N -1.237 120.033 121.223 0.078 0.000 2.042 48 L HA -0.258 4.083 4.340 0.002 0.000 0.210 48 L C 2.604 179.523 176.870 0.081 0.000 1.076 48 L CA 1.301 56.186 54.840 0.074 0.000 0.749 48 L CB -0.628 41.481 42.059 0.083 0.000 0.893 48 L HN 0.202 nan 8.230 nan 0.000 0.432 49 F N 0.752 120.704 119.950 0.003 0.000 2.134 49 F HA -0.194 4.334 4.527 0.002 0.000 0.299 49 F C 2.170 177.972 175.800 0.002 0.000 1.097 49 F CA 1.441 59.443 58.000 0.003 0.000 1.264 49 F CB -0.189 38.812 39.000 0.002 0.000 1.001 49 F HN -0.127 nan 8.300 nan 0.000 0.479 50 L N -0.033 121.124 121.223 -0.111 0.000 2.093 50 L HA -0.215 4.126 4.340 0.002 0.000 0.208 50 L C 2.634 179.387 176.870 -0.196 0.000 1.085 50 L CA 1.681 56.403 54.840 -0.196 0.000 0.755 50 L CB -0.874 41.172 42.059 -0.021 0.000 0.904 50 L HN 0.280 nan 8.230 nan 0.000 0.435 51 Q N -0.455 119.273 119.800 -0.120 0.000 2.124 51 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 51 Q C 2.386 178.306 176.000 -0.133 0.000 0.977 51 Q CA 1.870 57.611 55.803 -0.103 0.000 0.850 51 Q CB -0.000 28.701 28.738 -0.062 0.000 0.901 51 Q HN 0.371 nan 8.270 nan 0.000 0.429 52 S N -0.006 115.593 115.700 -0.167 0.000 2.370 52 S HA -0.174 4.297 4.470 0.002 0.000 0.226 52 S C 1.695 176.163 174.600 -0.219 0.000 1.033 52 S CA 1.332 59.429 58.200 -0.170 0.000 1.011 52 S CB -0.173 62.928 63.200 -0.165 0.000 0.852 52 S HN 0.408 nan 8.310 nan 0.000 0.457 53 E N 0.711 120.701 120.200 -0.351 0.000 2.072 53 E HA 0.043 4.394 4.350 0.002 0.000 0.191 53 E C 0.764 177.266 176.600 -0.163 0.000 0.985 53 E CA 0.655 56.880 56.400 -0.292 0.000 0.801 53 E CB -0.122 29.350 29.700 -0.380 0.000 0.750 53 E HN 0.399 nan 8.360 nan 0.000 0.452 54 S N 0.381 115.993 115.700 -0.146 0.000 2.605 54 S HA 0.144 4.615 4.470 0.002 0.000 0.279 54 S C -0.324 174.223 174.600 -0.087 0.000 1.166 54 S CA -0.676 57.468 58.200 -0.094 0.000 0.975 54 S CB 0.407 63.564 63.200 -0.072 0.000 1.111 54 S HN 0.115 nan 8.310 nan 0.000 0.465 55 N N 4.357 123.012 118.700 -0.075 0.000 2.383 55 N HA 0.116 4.857 4.740 0.002 0.000 0.192 55 N C 0.748 176.220 175.510 -0.065 0.000 1.141 55 N CA 0.101 53.107 53.050 -0.073 0.000 0.851 55 N CB 0.205 38.648 38.487 -0.073 0.000 0.976 55 N HN 0.674 nan 8.380 nan 0.000 0.465 56 K N 0.537 120.903 120.400 -0.056 0.000 2.325 56 K HA 0.152 4.473 4.320 0.002 0.000 0.203 56 K C -0.056 176.520 176.600 -0.040 0.000 1.128 56 K CA -0.130 56.130 56.287 -0.045 0.000 0.931 56 K CB 0.308 32.787 32.500 -0.035 0.000 1.125 56 K HN -0.079 nan 8.250 nan 0.000 0.487 57 K N 2.835 123.213 120.400 -0.036 0.000 2.511 57 K HA 0.027 4.348 4.320 0.002 0.000 0.280 57 K C -2.470 174.105 176.600 -0.042 0.000 1.008 57 K CA -1.280 54.992 56.287 -0.024 0.000 1.050 57 K CB 0.537 33.027 32.500 -0.016 0.000 0.889 57 K HN 0.107 nan 8.250 nan 0.000 0.484 58 P HA 0.027 nan 4.420 nan 0.000 0.268 58 P C -0.468 176.726 177.300 -0.177 0.000 1.208 58 P CA 0.297 63.326 63.100 -0.119 0.000 0.777 58 P CB 0.521 32.150 31.700 -0.119 0.000 0.875 59 I N 2.081 122.510 120.570 -0.236 0.000 2.509 59 I HA 0.285 4.456 4.170 0.002 0.000 0.293 59 I C 0.229 176.175 176.117 -0.285 0.000 1.020 59 I CA -0.750 60.439 61.300 -0.185 0.000 1.088 59 I CB 1.368 39.319 38.000 -0.082 0.000 1.267 59 I HN 0.308 nan 8.210 nan 0.000 0.430 60 H N 7.169 126.271 119.070 0.053 0.000 2.459 60 H HA 0.491 5.048 4.556 0.002 0.000 0.332 60 H C -0.766 174.553 175.328 -0.015 0.000 1.094 60 H CA -0.477 55.641 56.048 0.116 0.000 1.224 60 H CB 2.059 31.869 29.762 0.080 0.000 1.449 60 H HN 0.356 nan 8.280 nan 0.000 0.484 61 M N 3.957 123.708 119.600 0.253 0.000 2.043 61 M HA 0.174 4.655 4.480 0.002 0.000 0.322 61 M C -1.239 175.304 176.300 0.405 0.000 0.962 61 M CA -0.823 54.586 55.300 0.182 0.000 0.927 61 M CB 1.038 33.719 32.600 0.135 0.000 1.466 61 M HN 0.387 nan 8.290 nan 0.000 0.412 62 Y N 4.324 124.757 120.300 0.221 0.000 2.404 62 Y HA 0.433 4.984 4.550 0.001 0.000 0.344 62 Y C 0.124 176.115 175.900 0.150 0.000 0.995 62 Y CA -0.843 57.373 58.100 0.193 0.000 1.201 62 Y CB 0.220 38.738 38.460 0.096 0.000 1.151 62 Y HN 0.488 nan 8.280 nan 0.000 0.517 63 I N 4.089 124.851 120.570 0.319 0.000 2.389 63 I HA 0.281 4.452 4.170 0.002 0.000 0.288 63 I C -0.253 175.950 176.117 0.144 0.000 0.999 63 I CA -0.638 60.778 61.300 0.194 0.000 1.129 63 I CB 1.509 39.603 38.000 0.157 0.000 1.288 63 I HN 0.456 nan 8.210 nan 0.000 0.444 64 N N 4.487 123.253 118.700 0.111 0.000 2.675 64 N HA 0.305 5.046 4.740 0.002 0.000 0.254 64 N C -1.639 173.910 175.510 0.065 0.000 1.224 64 N CA -0.134 52.965 53.050 0.082 0.000 0.777 64 N CB 1.406 39.938 38.487 0.075 0.000 1.256 64 N HN 0.577 nan 8.380 nan 0.000 0.531 65 S N 2.565 118.299 115.700 0.057 0.000 2.536 65 S HA 0.613 5.084 4.470 0.002 0.000 0.271 65 S C -2.449 172.172 174.600 0.035 0.000 1.134 65 S CA -1.159 57.067 58.200 0.044 0.000 0.897 65 S CB 1.732 64.958 63.200 0.043 0.000 1.094 65 S HN 0.331 nan 8.310 nan 0.000 0.473 66 P HA 0.314 nan 4.420 nan 0.000 0.255 66 P C 0.818 178.127 177.300 0.015 0.000 1.248 66 P CA 0.793 63.907 63.100 0.024 0.000 0.807 66 P CB -0.043 31.678 31.700 0.034 0.000 1.150 67 G N -1.259 107.556 108.800 0.025 0.000 2.342 67 G HA2 0.317 4.278 3.960 0.002 0.000 0.220 67 G HA3 0.317 4.278 3.960 0.002 0.000 0.220 67 G C -0.336 174.589 174.900 0.042 0.000 1.243 67 G CA -0.295 44.826 45.100 0.035 0.000 1.083 67 G HN 0.565 nan 8.290 nan 0.000 0.500 68 G N -2.616 106.215 108.800 0.051 0.000 2.404 68 G HA2 0.540 4.501 3.960 0.002 0.000 0.253 68 G HA3 0.540 4.501 3.960 0.002 0.000 0.253 68 G C -0.714 174.210 174.900 0.041 0.000 1.253 68 G CA 0.602 45.726 45.100 0.041 0.000 0.917 68 G HN 1.804 nan 8.290 nan 0.000 0.480 69 V N 1.587 121.519 119.914 0.029 0.000 2.572 69 V HA 0.213 4.334 4.120 0.002 0.000 0.291 69 V C 1.940 178.051 176.094 0.027 0.000 1.039 69 V CA 0.133 62.448 62.300 0.024 0.000 1.055 69 V CB 1.021 32.853 31.823 0.015 0.000 0.969 69 V HN 0.671 nan 8.190 nan 0.000 0.482 70 V N 4.439 124.368 119.914 0.026 0.000 2.233 70 V HA -0.256 3.865 4.120 0.002 0.000 0.247 70 V C 2.604 178.711 176.094 0.021 0.000 1.050 70 V CA 2.765 65.081 62.300 0.026 0.000 1.010 70 V CB -1.059 30.775 31.823 0.018 0.000 0.637 70 V HN 1.159 nan 8.190 nan 0.000 0.444 71 T N -0.885 113.678 114.554 0.016 0.000 2.803 71 T HA -0.159 4.192 4.350 0.002 0.000 0.269 71 T C 1.860 176.573 174.700 0.021 0.000 1.052 71 T CA 1.565 63.674 62.100 0.016 0.000 1.136 71 T CB -0.502 68.371 68.868 0.009 0.000 0.864 71 T HN 0.495 nan 8.240 nan 0.000 0.467 72 A N 1.682 124.514 122.820 0.019 0.000 1.930 72 A HA 0.316 4.637 4.320 0.002 0.000 0.217 72 A C 2.712 180.314 177.584 0.030 0.000 1.175 72 A CA 1.454 53.503 52.037 0.020 0.000 0.627 72 A CB -1.496 17.513 19.000 0.016 0.000 0.815 72 A HN 0.607 nan 8.150 nan 0.000 0.443 73 G N -0.143 108.677 108.800 0.034 0.000 2.402 73 G HA2 -0.126 3.835 3.960 0.002 0.000 0.216 73 G HA3 -0.126 3.835 3.960 0.002 0.000 0.216 73 G C 1.502 176.442 174.900 0.067 0.000 1.162 73 G CA 0.943 46.068 45.100 0.042 0.000 0.777 73 G HN 0.424 nan 8.290 nan 0.000 0.539 74 L N 0.656 121.916 121.223 0.062 0.000 2.201 74 L HA -0.008 4.333 4.340 0.002 0.000 0.212 74 L C 3.313 180.258 176.870 0.124 0.000 1.105 74 L CA 0.738 55.642 54.840 0.108 0.000 0.775 74 L CB -0.299 41.801 42.059 0.068 0.000 0.913 74 L HN 0.316 nan 8.230 nan 0.000 0.440 75 A N 0.333 123.193 122.820 0.067 0.000 1.930 75 A HA -0.123 4.198 4.320 0.002 0.000 0.217 75 A C 2.192 179.799 177.584 0.038 0.000 1.175 75 A CA 1.247 53.307 52.037 0.038 0.000 0.627 75 A CB -0.425 18.586 19.000 0.018 0.000 0.815 75 A HN 0.337 nan 8.150 nan 0.000 0.443 76 I N -2.080 118.523 120.570 0.054 0.000 2.233 76 I HA -0.192 3.979 4.170 0.002 0.000 0.243 76 I C 2.448 178.596 176.117 0.051 0.000 1.093 76 I CA 1.451 62.778 61.300 0.044 0.000 1.380 76 I CB -0.450 37.578 38.000 0.047 0.000 1.067 76 I HN 0.523 nan 8.210 nan 0.000 0.413 77 Y N 2.224 122.506 120.300 -0.030 0.000 2.081 77 Y HA -0.353 4.198 4.550 0.002 0.000 0.280 77 Y C 2.204 178.095 175.900 -0.015 0.000 1.163 77 Y CA 1.938 60.008 58.100 -0.049 0.000 1.135 77 Y CB -0.498 37.919 38.460 -0.073 0.000 0.970 77 Y HN 0.168 nan 8.280 nan 0.000 0.498 78 D N -0.696 119.634 120.400 -0.115 0.000 2.149 78 D HA -0.162 4.479 4.640 0.002 0.000 0.198 78 D C 2.127 178.355 176.300 -0.120 0.000 0.990 78 D CA 2.005 55.901 54.000 -0.174 0.000 0.839 78 D CB -0.394 40.390 40.800 -0.028 0.000 0.948 78 D HN 0.439 nan 8.370 nan 0.000 0.460 79 T N 0.476 114.992 114.554 -0.062 0.000 2.821 79 T HA -0.083 4.268 4.350 0.002 0.000 0.267 79 T C 2.134 176.825 174.700 -0.016 0.000 1.046 79 T CA 0.796 62.894 62.100 -0.002 0.000 1.139 79 T CB -0.076 68.795 68.868 0.005 0.000 0.871 79 T HN 0.156 nan 8.240 nan 0.000 0.454 80 M N 0.792 120.339 119.600 -0.088 0.000 2.117 80 M HA -0.108 4.373 4.480 0.002 0.000 0.262 80 M C 2.498 178.721 176.300 -0.129 0.000 1.065 80 M CA 1.337 56.576 55.300 -0.101 0.000 1.114 80 M CB -0.286 32.242 32.600 -0.120 0.000 1.361 80 M HN 0.071 nan 8.290 nan 0.000 0.408 81 Q N -1.144 118.519 119.800 -0.229 0.000 2.311 81 Q HA -0.100 4.241 4.340 0.002 0.000 0.203 81 Q C 1.663 177.631 176.000 -0.053 0.000 0.954 81 Q CA 1.324 57.018 55.803 -0.182 0.000 0.885 81 Q CB -0.453 28.088 28.738 -0.328 0.000 0.963 81 Q HN 0.591 nan 8.270 nan 0.000 0.471 82 Y N 1.534 121.750 120.300 -0.139 0.000 2.314 82 Y HA 0.051 4.602 4.550 0.002 0.000 0.294 82 Y C 1.226 177.085 175.900 -0.068 0.000 1.119 82 Y CA -0.203 57.844 58.100 -0.088 0.000 1.179 82 Y CB 0.247 38.663 38.460 -0.074 0.000 1.025 82 Y HN 0.043 nan 8.280 nan 0.000 0.541 83 I N -1.139 119.403 120.570 -0.046 0.000 2.779 83 I HA 0.034 4.205 4.170 0.002 0.000 0.285 83 I C 0.834 176.864 176.117 -0.144 0.000 1.134 83 I CA -0.134 61.100 61.300 -0.109 0.000 1.398 83 I CB 0.882 38.860 38.000 -0.036 0.000 1.404 83 I HN 0.070 nan 8.210 nan 0.000 0.587 84 L N 2.369 123.503 121.223 -0.147 0.000 2.240 84 L HA -0.002 4.339 4.340 0.002 0.000 0.211 84 L C 0.796 177.611 176.870 -0.093 0.000 1.106 84 L CA 0.594 55.359 54.840 -0.126 0.000 0.793 84 L CB -0.952 41.035 42.059 -0.120 0.000 0.927 84 L HN 0.712 nan 8.230 nan 0.000 0.446 85 N N 0.746 119.395 118.700 -0.083 0.000 2.345 85 N HA 0.053 4.794 4.740 0.002 0.000 0.243 85 N C -2.431 173.034 175.510 -0.074 0.000 1.246 85 N CA -0.648 52.357 53.050 -0.075 0.000 0.863 85 N CB -0.242 38.202 38.487 -0.073 0.000 1.096 85 N HN -0.063 nan 8.380 nan 0.000 0.446 86 P HA 0.230 nan 4.420 nan 0.000 0.275 86 P C -0.575 176.666 177.300 -0.098 0.000 1.227 86 P CA 0.091 63.145 63.100 -0.076 0.000 0.781 86 P CB 0.686 32.346 31.700 -0.067 0.000 0.906 87 I N 2.172 122.685 120.570 -0.095 0.000 2.418 87 I HA 0.262 4.433 4.170 0.002 0.000 0.287 87 I C -0.279 175.766 176.117 -0.120 0.000 1.008 87 I CA -0.759 60.479 61.300 -0.103 0.000 1.104 87 I CB 1.598 39.557 38.000 -0.068 0.000 1.264 87 I HN 0.314 nan 8.210 nan 0.000 0.438 88 C N 6.346 125.565 119.300 -0.136 0.000 2.265 88 C HA 0.610 5.071 4.460 0.002 0.000 0.332 88 C C 0.801 175.770 174.990 -0.033 0.000 1.248 88 C CA -0.227 58.697 59.018 -0.158 0.000 1.727 88 C CB -0.298 27.434 27.740 -0.014 0.000 2.348 88 C HN 0.848 nan 8.230 nan 0.000 0.519 89 T N 3.023 117.472 114.554 -0.175 0.000 2.875 89 T HA 0.653 5.004 4.350 0.002 0.000 0.284 89 T C -1.100 173.567 174.700 -0.055 0.000 0.995 89 T CA -0.400 61.709 62.100 0.016 0.000 1.060 89 T CB 0.791 69.656 68.868 -0.004 0.000 0.967 89 T HN 0.762 nan 8.240 nan 0.000 0.476 90 W N 1.556 122.982 121.300 0.210 0.000 2.554 90 W HA 0.524 5.185 4.660 0.002 0.000 0.324 90 W C -0.249 176.356 176.519 0.143 0.000 1.018 90 W CA -1.250 56.226 57.345 0.218 0.000 1.243 90 W CB 1.209 30.837 29.460 0.281 0.000 1.345 90 W HN 0.911 nan 8.180 nan 0.000 0.441 91 C N 5.218 124.692 119.300 0.291 0.000 2.373 91 C HA 0.758 5.219 4.460 0.002 0.000 0.354 91 C C -0.139 174.948 174.990 0.160 0.000 1.249 91 C CA -0.196 58.934 59.018 0.187 0.000 1.784 91 C CB -1.294 26.522 27.740 0.125 0.000 2.408 91 C HN 0.440 nan 8.230 nan 0.000 0.542 92 V N 8.012 127.998 119.914 0.120 0.000 2.483 92 V HA 0.772 4.893 4.120 0.002 0.000 0.297 92 V C 0.972 177.099 176.094 0.054 0.000 1.027 92 V CA 0.645 62.983 62.300 0.064 0.000 0.855 92 V CB 0.748 32.576 31.823 0.008 0.000 0.995 92 V HN 1.355 nan 8.190 nan 0.000 0.424 93 G N 4.475 113.301 108.800 0.043 0.000 5.353 93 G HA2 -0.225 3.736 3.960 0.002 0.000 0.283 93 G HA3 -0.225 3.736 3.960 0.002 0.000 0.283 93 G C 0.043 174.972 174.900 0.049 0.000 1.457 93 G CA 0.808 45.932 45.100 0.040 0.000 0.951 93 G HN 1.330 nan 8.290 nan 0.000 0.731 94 Q N -0.930 118.904 119.800 0.057 0.000 2.578 94 Q HA 0.685 5.026 4.340 0.002 0.000 0.284 94 Q C -1.224 174.810 176.000 0.056 0.000 0.960 94 Q CA -0.290 55.548 55.803 0.058 0.000 0.809 94 Q CB 1.554 30.328 28.738 0.061 0.000 1.462 94 Q HN 2.023 nan 8.270 nan 0.000 0.392 95 A N 1.007 123.854 122.820 0.045 0.000 2.605 95 A HA 0.807 5.128 4.320 0.002 0.000 0.293 95 A C -1.013 176.572 177.584 0.002 0.000 1.216 95 A CA 0.050 52.110 52.037 0.039 0.000 0.742 95 A CB 0.855 19.887 19.000 0.054 0.000 1.170 95 A HN 0.901 nan 8.150 nan 0.000 0.443 96 A N 1.554 124.362 122.820 -0.020 0.000 2.340 96 A HA 0.897 5.218 4.320 0.002 0.000 0.331 96 A C 0.857 178.382 177.584 -0.097 0.000 1.140 96 A CA 0.403 52.379 52.037 -0.102 0.000 0.801 96 A CB 0.601 19.534 19.000 -0.112 0.000 1.234 96 A HN 1.955 nan 8.150 nan 0.000 0.469 97 S N -0.210 115.376 115.700 -0.189 0.000 3.949 97 S HA -0.242 4.229 4.470 0.002 0.000 0.626 97 S C 1.574 176.220 174.600 0.077 0.000 2.168 97 S CA 1.306 59.460 58.200 -0.076 0.000 4.124 97 S CB -0.966 62.226 63.200 -0.013 0.000 0.220 97 S HN 0.875 nan 8.310 nan 0.000 0.750 98 M N 1.417 121.072 119.600 0.091 0.000 2.260 98 M HA -0.099 4.382 4.480 0.002 0.000 0.261 98 M C 2.281 178.607 176.300 0.043 0.000 1.066 98 M CA 2.120 57.464 55.300 0.074 0.000 1.082 98 M CB -2.249 30.385 32.600 0.057 0.000 1.388 98 M HN 0.758 nan 8.290 nan 0.000 0.419 99 G N -0.120 108.704 108.800 0.040 0.000 2.422 99 G HA2 -0.182 3.779 3.960 0.002 0.000 0.218 99 G HA3 -0.182 3.779 3.960 0.002 0.000 0.218 99 G C 1.649 176.572 174.900 0.038 0.000 1.146 99 G CA 1.283 46.405 45.100 0.037 0.000 0.769 99 G HN 0.610 nan 8.290 nan 0.000 0.547 100 S N 0.051 115.783 115.700 0.053 0.000 2.453 100 S HA 0.089 4.560 4.470 0.002 0.000 0.231 100 S C 2.235 176.860 174.600 0.042 0.000 1.005 100 S CA 0.876 59.123 58.200 0.079 0.000 0.949 100 S CB -0.128 63.140 63.200 0.113 0.000 0.774 100 S HN 0.318 nan 8.310 nan 0.000 0.510 101 L N 0.817 122.018 121.223 -0.036 0.000 2.072 101 L HA 0.130 4.471 4.340 0.002 0.000 0.205 101 L C 2.307 179.035 176.870 -0.237 0.000 1.079 101 L CA 1.156 55.774 54.840 -0.370 0.000 0.752 101 L CB -0.297 41.515 42.059 -0.413 0.000 0.906 101 L HN 0.296 nan 8.230 nan 0.000 0.436 102 L N -0.628 120.543 121.223 -0.086 0.000 2.046 102 L HA -0.220 4.121 4.340 0.002 0.000 0.208 102 L C 2.581 179.435 176.870 -0.028 0.000 1.077 102 L CA 0.852 55.679 54.840 -0.021 0.000 0.747 102 L CB -0.752 41.322 42.059 0.024 0.000 0.896 102 L HN 0.360 nan 8.230 nan 0.000 0.432 103 L N 0.830 122.046 121.223 -0.011 0.000 1.989 103 L HA -0.171 4.170 4.340 0.002 0.000 0.211 103 L C 2.570 179.423 176.870 -0.029 0.000 1.071 103 L CA 2.196 57.038 54.840 0.004 0.000 0.749 103 L CB -0.791 41.289 42.059 0.035 0.000 0.890 103 L HN 0.136 nan 8.230 nan 0.000 0.431 104 A N -0.833 121.958 122.820 -0.049 0.000 2.121 104 A HA 0.133 4.454 4.320 0.002 0.000 0.218 104 A C 2.196 179.713 177.584 -0.112 0.000 1.154 104 A CA 1.159 53.170 52.037 -0.042 0.000 0.679 104 A CB -0.964 18.021 19.000 -0.026 0.000 0.795 104 A HN 0.587 nan 8.150 nan 0.000 0.458 105 A N -0.285 122.404 122.820 -0.218 0.000 2.251 105 A HA 0.463 4.784 4.320 0.002 0.000 0.209 105 A C 1.354 178.893 177.584 -0.076 0.000 1.187 105 A CA 0.550 52.393 52.037 -0.323 0.000 0.823 105 A CB -0.814 18.104 19.000 -0.138 0.000 0.846 105 A HN 0.625 nan 8.150 nan 0.000 0.486 106 G N -0.717 108.056 108.800 -0.044 0.000 2.667 106 G HA2 0.377 4.338 3.960 0.002 0.000 0.250 106 G HA3 0.377 4.338 3.960 0.002 0.000 0.250 106 G C 0.070 174.962 174.900 -0.015 0.000 1.212 106 G CA -0.043 45.028 45.100 -0.048 0.000 0.874 106 G HN 0.160 nan 8.290 nan 0.000 0.561 107 T N 2.753 117.278 114.554 -0.048 0.000 2.908 107 T HA 0.212 4.563 4.350 0.002 0.000 0.301 107 T C -2.019 172.655 174.700 -0.042 0.000 1.019 107 T CA -0.088 61.990 62.100 -0.037 0.000 1.152 107 T CB 0.784 69.616 68.868 -0.061 0.000 0.966 107 T HN 0.217 nan 8.240 nan 0.000 0.540 108 P HA 0.135 nan 4.420 nan 0.000 0.262 108 P C 1.064 178.342 177.300 -0.038 0.000 1.182 108 P CA 0.981 64.069 63.100 -0.020 0.000 0.761 108 P CB 0.210 31.900 31.700 -0.017 0.000 0.795 109 G N 2.741 111.517 108.800 -0.041 0.000 2.225 109 G HA2 -0.314 3.647 3.960 0.002 0.000 0.254 109 G HA3 -0.314 3.647 3.960 0.002 0.000 0.254 109 G C 0.523 175.383 174.900 -0.067 0.000 0.988 109 G CA 0.225 45.306 45.100 -0.032 0.000 0.625 109 G HN 0.518 nan 8.290 nan 0.000 0.527 110 M N 0.516 120.017 119.600 -0.165 0.000 2.685 110 M HA 0.322 4.803 4.480 0.002 0.000 0.355 110 M C 0.493 176.369 176.300 -0.707 0.000 1.197 110 M CA -0.127 54.948 55.300 -0.375 0.000 0.947 110 M CB 0.721 33.176 32.600 -0.241 0.000 1.346 110 M HN 0.072 nan 8.290 nan 0.000 0.516 111 R N 0.857 121.056 120.500 -0.502 0.000 2.246 111 R HA 0.396 4.737 4.340 0.002 0.000 0.332 111 R C -0.698 175.377 176.300 -0.375 0.000 0.974 111 R CA -0.364 55.485 56.100 -0.419 0.000 0.837 111 R CB 0.792 30.997 30.300 -0.159 0.000 1.145 111 R HN 0.179 nan 8.270 nan 0.000 0.467 112 H N -0.044 118.839 119.070 -0.312 0.000 2.693 112 H HA 0.586 5.143 4.556 0.002 0.000 0.348 112 H C -0.324 174.960 175.328 -0.074 0.000 1.222 112 H CA -1.205 54.670 56.048 -0.289 0.000 1.270 112 H CB 2.208 31.557 29.762 -0.690 0.000 1.798 112 H HN 0.445 nan 8.280 nan 0.000 0.592 113 S N 0.140 115.938 115.700 0.163 0.000 2.537 113 S HA 0.424 4.895 4.470 0.002 0.000 0.271 113 S C -1.130 173.558 174.600 0.147 0.000 1.148 113 S CA -0.770 57.525 58.200 0.159 0.000 0.868 113 S CB 0.821 64.080 63.200 0.100 0.000 1.115 113 S HN 0.433 nan 8.310 nan 0.000 0.461 114 L N 4.097 125.400 121.223 0.132 0.000 2.456 114 L HA 0.432 4.773 4.340 0.002 0.000 0.257 114 L C -1.041 175.855 176.870 0.043 0.000 1.162 114 L CA -2.084 52.803 54.840 0.079 0.000 0.808 114 L CB 0.702 42.791 42.059 0.051 0.000 1.136 114 L HN 0.597 nan 8.230 nan 0.000 0.466 115 P HA -0.129 nan 4.420 nan 0.000 0.222 115 P C 0.366 177.671 177.300 0.009 0.000 1.147 115 P CA 1.331 64.433 63.100 0.004 0.000 0.790 115 P CB 0.243 31.930 31.700 -0.020 0.000 0.780 116 N N -0.895 117.811 118.700 0.010 0.000 2.187 116 N HA 0.093 4.834 4.740 0.002 0.000 0.212 116 N C 0.193 175.715 175.510 0.021 0.000 1.152 116 N CA 0.042 53.098 53.050 0.011 0.000 0.872 116 N CB 0.502 38.990 38.487 0.002 0.000 1.025 116 N HN 0.074 nan 8.380 nan 0.000 0.514 117 S N 1.245 116.965 115.700 0.033 0.000 2.596 117 S HA 0.251 4.722 4.470 0.002 0.000 0.260 117 S C 0.650 175.278 174.600 0.046 0.000 1.336 117 S CA -0.241 57.986 58.200 0.044 0.000 0.993 117 S CB 0.842 64.077 63.200 0.060 0.000 0.923 117 S HN 0.412 nan 8.310 nan 0.000 0.567 118 R N -0.443 120.091 120.500 0.057 0.000 2.686 118 R HA 0.742 5.083 4.340 0.002 0.000 0.283 118 R C -1.887 174.454 176.300 0.068 0.000 0.978 118 R CA -0.748 55.395 56.100 0.072 0.000 0.897 118 R CB 0.630 30.989 30.300 0.097 0.000 1.192 118 R HN 0.374 nan 8.270 nan 0.000 0.457 119 I N 2.792 123.392 120.570 0.050 0.000 2.562 119 I HA 0.514 4.685 4.170 0.002 0.000 0.301 119 I C -0.305 175.761 176.117 -0.085 0.000 1.003 119 I CA -0.830 60.469 61.300 -0.002 0.000 1.127 119 I CB 2.061 40.060 38.000 -0.002 0.000 1.304 119 I HN 0.636 nan 8.210 nan 0.000 0.446 120 M N 7.395 126.883 119.600 -0.187 0.000 2.371 120 M HA 0.601 5.082 4.480 0.002 0.000 0.287 120 M C -1.895 174.178 176.300 -0.379 0.000 1.149 120 M CA -0.547 54.498 55.300 -0.424 0.000 0.929 120 M CB 2.198 34.362 32.600 -0.727 0.000 1.683 120 M HN 0.599 nan 8.290 nan 0.000 0.470 121 I N 1.908 122.225 120.570 -0.422 0.000 2.730 121 I HA 0.801 4.972 4.170 0.002 0.000 0.298 121 I C -1.383 174.557 176.117 -0.296 0.000 1.089 121 I CA -0.540 60.539 61.300 -0.369 0.000 1.041 121 I CB 2.669 40.398 38.000 -0.451 0.000 1.235 121 I HN 0.929 nan 8.210 nan 0.000 0.423 122 H N 2.094 121.033 119.070 -0.218 0.000 2.987 122 H HA 0.315 4.872 4.556 0.001 0.000 0.316 122 H C -1.780 173.535 175.328 -0.022 0.000 1.380 122 H CA -1.238 54.732 56.048 -0.130 0.000 1.160 122 H CB 1.199 30.891 29.762 -0.118 0.000 1.865 122 H HN 0.831 nan 8.280 nan 0.000 0.521 123 Q N 1.442 121.314 119.800 0.120 0.000 2.524 123 Q HA 0.357 4.698 4.340 0.002 0.000 0.246 123 Q C -2.329 173.584 176.000 -0.143 0.000 1.063 123 Q CA -1.645 54.199 55.803 0.069 0.000 0.945 123 Q CB 0.380 29.143 28.738 0.042 0.000 1.292 123 Q HN 0.412 nan 8.270 nan 0.000 0.518 124 P HA 0.097 nan 4.420 nan 0.000 0.274 124 P C -0.872 176.329 177.300 -0.164 0.000 1.246 124 P CA -0.360 62.665 63.100 -0.125 0.000 0.795 124 P CB 1.264 32.927 31.700 -0.062 0.000 1.006 125 S N -1.235 114.382 115.700 -0.139 0.000 2.634 125 S HA 0.864 5.335 4.470 0.002 0.000 0.296 125 S C -0.061 174.501 174.600 -0.064 0.000 1.104 125 S CA -0.331 57.803 58.200 -0.110 0.000 0.920 125 S CB 1.870 64.998 63.200 -0.121 0.000 1.111 125 S HN 0.889 nan 8.310 nan 0.000 0.493 126 G N -0.441 108.328 108.800 -0.051 0.000 2.490 126 G HA2 0.649 4.610 3.960 0.002 0.000 0.308 126 G HA3 0.649 4.610 3.960 0.002 0.000 0.308 126 G C -1.113 173.770 174.900 -0.028 0.000 1.286 126 G CA -0.079 45.001 45.100 -0.034 0.000 0.825 126 G HN 0.984 nan 8.290 nan 0.000 0.479 127 G N -1.462 107.325 108.800 -0.022 0.000 2.667 127 G HA2 0.873 4.834 3.960 0.002 0.000 0.298 127 G HA3 0.873 4.834 3.960 0.002 0.000 0.298 127 G C -0.939 173.951 174.900 -0.016 0.000 1.377 127 G CA 0.426 45.515 45.100 -0.018 0.000 0.964 127 G HN 1.718 nan 8.290 nan 0.000 0.493 128 A N 1.280 124.091 122.820 -0.015 0.000 2.414 128 A HA 0.962 5.283 4.320 0.002 0.000 0.306 128 A C -0.441 177.136 177.584 -0.011 0.000 1.054 128 A CA -0.779 51.249 52.037 -0.014 0.000 0.724 128 A CB 2.026 21.017 19.000 -0.016 0.000 1.267 128 A HN 0.853 nan 8.150 nan 0.000 0.418 129 R N 1.060 121.554 120.500 -0.010 0.000 2.536 129 R HA 0.577 4.918 4.340 0.002 0.000 0.269 129 R C -0.182 176.114 176.300 -0.007 0.000 1.113 129 R CA 0.475 56.570 56.100 -0.008 0.000 0.948 129 R CB 1.854 32.150 30.300 -0.007 0.000 1.237 129 R HN 2.230 nan 8.270 nan 0.000 0.441 130 G N 1.965 110.761 108.800 -0.007 0.000 2.320 130 G HA2 -0.061 3.900 3.960 0.002 0.000 0.274 130 G HA3 -0.061 3.900 3.960 0.002 0.000 0.274 130 G C -1.446 173.450 174.900 -0.006 0.000 1.324 130 G CA -0.953 44.144 45.100 -0.006 0.000 0.957 130 G HN 0.508 nan 8.290 nan 0.000 0.481 131 Q N -0.197 119.599 119.800 -0.006 0.000 2.492 131 Q HA 0.457 4.798 4.340 0.002 0.000 0.238 131 Q C 1.839 177.835 176.000 -0.006 0.000 1.045 131 Q CA 0.182 55.982 55.803 -0.005 0.000 0.934 131 Q CB 1.037 29.772 28.738 -0.005 0.000 1.276 131 Q HN 1.072 nan 8.270 nan 0.000 0.521 132 A N 1.451 124.267 122.820 -0.006 0.000 1.917 132 A HA -0.214 4.107 4.320 0.002 0.000 0.219 132 A C 2.072 179.652 177.584 -0.007 0.000 1.182 132 A CA 2.335 54.368 52.037 -0.006 0.000 0.633 132 A CB -0.867 18.130 19.000 -0.006 0.000 0.819 132 A HN 0.840 nan 8.150 nan 0.000 0.448 133 T N 0.311 114.861 114.554 -0.006 0.000 2.684 133 T HA -0.143 4.208 4.350 0.002 0.000 0.267 133 T C 1.513 176.209 174.700 -0.008 0.000 1.036 133 T CA 1.556 63.652 62.100 -0.007 0.000 1.148 133 T CB -0.436 68.428 68.868 -0.006 0.000 0.863 133 T HN 0.529 nan 8.240 nan 0.000 0.436 134 D N 0.897 121.292 120.400 -0.007 0.000 2.117 134 D HA -0.005 4.636 4.640 0.002 0.000 0.197 134 D C 2.140 178.434 176.300 -0.010 0.000 0.987 134 D CA 0.798 54.794 54.000 -0.008 0.000 0.829 134 D CB -0.280 40.515 40.800 -0.007 0.000 0.961 134 D HN 0.364 nan 8.370 nan 0.000 0.460 135 I N 1.405 121.969 120.570 -0.010 0.000 2.226 135 I HA -0.245 3.926 4.170 0.002 0.000 0.245 135 I C 2.550 178.659 176.117 -0.013 0.000 1.100 135 I CA 0.872 62.165 61.300 -0.011 0.000 1.374 135 I CB -0.179 37.814 38.000 -0.011 0.000 1.057 135 I HN -0.083 nan 8.210 nan 0.000 0.413 136 A N 0.900 123.713 122.820 -0.012 0.000 1.933 136 A HA -0.167 4.154 4.320 0.002 0.000 0.218 136 A C 2.279 179.855 177.584 -0.013 0.000 1.175 136 A CA 1.417 53.447 52.037 -0.012 0.000 0.628 136 A CB -0.715 18.279 19.000 -0.010 0.000 0.814 136 A HN 0.381 nan 8.150 nan 0.000 0.444 137 I N -0.687 119.876 120.570 -0.012 0.000 2.252 137 I HA -0.233 3.938 4.170 0.002 0.000 0.245 137 I C 2.611 178.719 176.117 -0.015 0.000 1.102 137 I CA 1.023 62.315 61.300 -0.013 0.000 1.385 137 I CB -0.238 37.755 38.000 -0.011 0.000 1.064 137 I HN 0.315 nan 8.210 nan 0.000 0.414 138 Q N 0.468 120.259 119.800 -0.016 0.000 2.167 138 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 138 Q C 2.405 178.391 176.000 -0.023 0.000 0.970 138 Q CA 1.609 57.401 55.803 -0.018 0.000 0.855 138 Q CB -0.384 28.344 28.738 -0.017 0.000 0.911 138 Q HN 0.540 nan 8.270 nan 0.000 0.438 139 A N 1.210 124.016 122.820 -0.023 0.000 1.873 139 A HA -0.219 4.102 4.320 0.002 0.000 0.215 139 A C 2.055 179.620 177.584 -0.031 0.000 1.186 139 A CA 1.658 53.678 52.037 -0.028 0.000 0.616 139 A CB -0.551 18.435 19.000 -0.024 0.000 0.823 139 A HN 0.468 nan 8.150 nan 0.000 0.442 140 E N -0.331 119.854 120.200 -0.026 0.000 2.085 140 E HA -0.297 4.054 4.350 0.002 0.000 0.194 140 E C 1.943 178.525 176.600 -0.030 0.000 0.994 140 E CA 1.681 58.066 56.400 -0.026 0.000 0.801 140 E CB -0.146 29.543 29.700 -0.019 0.000 0.743 140 E HN 0.568 nan 8.360 nan 0.000 0.453 141 E N 0.637 120.821 120.200 -0.027 0.000 2.072 141 E HA -0.151 4.200 4.350 0.002 0.000 0.191 141 E C 1.967 178.545 176.600 -0.037 0.000 0.985 141 E CA 0.879 57.262 56.400 -0.028 0.000 0.801 141 E CB -0.340 29.347 29.700 -0.022 0.000 0.750 141 E HN 0.335 nan 8.360 nan 0.000 0.452 142 I N 0.309 120.853 120.570 -0.042 0.000 2.394 142 I HA -0.182 3.989 4.170 0.002 0.000 0.251 142 I C 1.605 177.675 176.117 -0.077 0.000 1.136 142 I CA 1.083 62.350 61.300 -0.055 0.000 1.425 142 I CB -0.484 37.484 38.000 -0.053 0.000 1.079 142 I HN 0.254 nan 8.210 nan 0.000 0.425 143 M N 0.050 119.607 119.600 -0.073 0.000 2.254 143 M HA -0.151 4.330 4.480 0.002 0.000 0.265 143 M C 2.030 178.272 176.300 -0.097 0.000 1.066 143 M CA 1.281 56.525 55.300 -0.093 0.000 1.123 143 M CB -1.098 31.461 32.600 -0.069 0.000 1.388 143 M HN 0.153 nan 8.290 nan 0.000 0.425 144 K N 0.068 120.428 120.400 -0.067 0.000 2.097 144 K HA -0.028 4.293 4.320 0.002 0.000 0.205 144 K C 2.071 178.634 176.600 -0.063 0.000 1.050 144 K CA 0.893 57.148 56.287 -0.054 0.000 0.938 144 K CB -0.155 32.326 32.500 -0.033 0.000 0.718 144 K HN 0.281 nan 8.250 nan 0.000 0.442 145 L N 1.168 122.351 121.223 -0.066 0.000 2.046 145 L HA -0.204 4.137 4.340 0.002 0.000 0.208 145 L C 2.626 179.434 176.870 -0.104 0.000 1.077 145 L CA 1.307 56.110 54.840 -0.061 0.000 0.747 145 L CB -0.393 41.636 42.059 -0.050 0.000 0.896 145 L HN 0.188 nan 8.230 nan 0.000 0.432 146 K N 0.708 120.998 120.400 -0.183 0.000 2.032 146 K HA -0.231 4.090 4.320 0.002 0.000 0.209 146 K C 2.140 178.452 176.600 -0.481 0.000 1.048 146 K CA 1.640 57.695 56.287 -0.387 0.000 0.927 146 K CB 0.033 32.266 32.500 -0.445 0.000 0.712 146 K HN 0.180 nan 8.250 nan 0.000 0.441 147 K N 0.392 120.625 120.400 -0.278 0.000 2.097 147 K HA -0.206 4.115 4.320 0.002 0.000 0.206 147 K C 2.380 178.981 176.600 0.001 0.000 1.049 147 K CA 1.619 57.832 56.287 -0.124 0.000 0.933 147 K CB -0.093 32.373 32.500 -0.057 0.000 0.717 147 K HN 0.326 nan 8.250 nan 0.000 0.442 148 Q N 1.116 120.908 119.800 -0.014 0.000 2.050 148 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 148 Q C 2.094 178.131 176.000 0.062 0.000 0.980 148 Q CA 1.274 57.092 55.803 0.025 0.000 0.840 148 Q CB -0.012 28.729 28.738 0.005 0.000 0.898 148 Q HN 0.285 nan 8.270 nan 0.000 0.424 149 L N -0.358 120.911 121.223 0.077 0.000 2.093 149 L HA -0.190 4.151 4.340 0.002 0.000 0.208 149 L C 2.340 179.460 176.870 0.416 0.000 1.085 149 L CA 0.827 55.779 54.840 0.187 0.000 0.755 149 L CB -0.513 41.676 42.059 0.217 0.000 0.904 149 L HN 0.291 nan 8.230 nan 0.000 0.435 150 Y N 0.494 120.872 120.300 0.129 0.000 2.224 150 Y HA -0.192 4.358 4.550 0.001 0.000 0.289 150 Y C 2.596 178.574 175.900 0.129 0.000 1.146 150 Y CA 0.717 58.895 58.100 0.129 0.000 1.182 150 Y CB -0.769 37.727 38.460 0.060 0.000 0.983 150 Y HN 0.285 nan 8.280 nan 0.000 0.524 151 N N 0.062 118.910 118.700 0.247 0.000 2.244 151 N HA -0.113 4.628 4.740 0.002 0.000 0.183 151 N C 2.010 177.598 175.510 0.130 0.000 1.016 151 N CA 1.061 54.201 53.050 0.150 0.000 0.866 151 N CB -0.377 38.173 38.487 0.104 0.000 0.980 151 N HN 0.344 nan 8.380 nan 0.000 0.430 152 I N -0.094 120.540 120.570 0.106 0.000 2.202 152 I HA -0.277 3.894 4.170 0.002 0.000 0.242 152 I C 1.780 177.937 176.117 0.065 0.000 1.091 152 I CA 1.106 62.416 61.300 0.016 0.000 1.368 152 I CB -0.314 37.526 38.000 -0.266 0.000 1.058 152 I HN 0.045 nan 8.210 nan 0.000 0.410 153 Y N 0.799 121.132 120.300 0.056 0.000 2.181 153 Y HA -0.247 4.304 4.550 0.001 0.000 0.288 153 Y C 2.672 178.610 175.900 0.063 0.000 1.146 153 Y CA 1.502 59.644 58.100 0.071 0.000 1.164 153 Y CB -0.558 37.938 38.460 0.060 0.000 0.982 153 Y HN 0.129 nan 8.280 nan 0.000 0.515 154 A N 0.162 123.097 122.820 0.191 0.000 1.908 154 A HA -0.266 4.055 4.320 0.002 0.000 0.218 154 A C 2.234 179.841 177.584 0.039 0.000 1.181 154 A CA 2.027 54.109 52.037 0.075 0.000 0.627 154 A CB -0.677 18.357 19.000 0.056 0.000 0.818 154 A HN 0.449 nan 8.150 nan 0.000 0.445 155 K N -1.216 119.216 120.400 0.054 0.000 2.002 155 K HA -0.232 4.089 4.320 0.002 0.000 0.209 155 K C 1.876 178.411 176.600 -0.108 0.000 1.048 155 K CA 1.944 58.212 56.287 -0.032 0.000 0.930 155 K CB -0.313 32.167 32.500 -0.033 0.000 0.714 155 K HN 0.620 nan 8.250 nan 0.000 0.438 156 H N -0.797 118.278 119.070 0.008 0.000 2.502 156 H HA -0.020 4.538 4.556 0.002 0.000 0.283 156 H C 1.873 177.200 175.328 -0.002 0.000 1.015 156 H CA 1.753 57.803 56.048 0.004 0.000 1.298 156 H CB 0.215 29.975 29.762 -0.003 0.000 1.411 156 H HN 0.471 nan 8.280 nan 0.000 0.556 157 T N -2.320 112.289 114.554 0.092 0.000 3.044 157 T HA 0.100 4.451 4.350 0.002 0.000 0.250 157 T C 0.947 175.591 174.700 -0.094 0.000 1.081 157 T CA 0.103 62.204 62.100 0.003 0.000 1.040 157 T CB 0.126 68.973 68.868 -0.036 0.000 0.962 157 T HN 0.225 nan 8.240 nan 0.000 0.506 158 K N 0.346 120.703 120.400 -0.072 0.000 3.274 158 K HA -0.145 4.176 4.320 0.002 0.000 0.300 158 K C -0.183 176.343 176.600 -0.124 0.000 1.230 158 K CA 0.609 56.843 56.287 -0.087 0.000 0.884 158 K CB -1.028 31.425 32.500 -0.078 0.000 1.242 158 K HN 0.468 nan 8.250 nan 0.000 0.467 159 Q N 0.599 120.292 119.800 -0.177 0.000 2.256 159 Q HA 0.247 4.588 4.340 0.002 0.000 0.232 159 Q C 0.619 176.547 176.000 -0.120 0.000 0.965 159 Q CA 0.029 55.699 55.803 -0.222 0.000 0.908 159 Q CB 1.476 29.965 28.738 -0.415 0.000 1.209 159 Q HN 0.315 nan 8.270 nan 0.000 0.489 160 S N -0.035 115.607 115.700 -0.098 0.000 2.592 160 S HA 0.199 4.670 4.470 0.002 0.000 0.271 160 S C 1.352 175.928 174.600 -0.041 0.000 1.326 160 S CA -0.634 57.535 58.200 -0.052 0.000 1.024 160 S CB 0.507 63.683 63.200 -0.040 0.000 0.921 160 S HN 0.641 nan 8.310 nan 0.000 0.527 161 L N 1.132 122.348 121.223 -0.012 0.000 2.081 161 L HA -0.226 4.115 4.340 0.002 0.000 0.212 161 L C 2.812 179.675 176.870 -0.012 0.000 1.080 161 L CA 1.639 56.482 54.840 0.005 0.000 0.754 161 L CB -0.605 41.481 42.059 0.045 0.000 0.893 161 L HN 0.772 nan 8.230 nan 0.000 0.433 162 Q N -0.982 118.814 119.800 -0.006 0.000 2.061 162 Q HA -0.203 4.138 4.340 0.002 0.000 0.204 162 Q C 2.157 178.146 176.000 -0.019 0.000 0.984 162 Q CA 1.697 57.498 55.803 -0.004 0.000 0.846 162 Q CB -0.554 28.184 28.738 -0.001 0.000 0.902 162 Q HN 0.311 nan 8.270 nan 0.000 0.421 163 V N 0.403 120.301 119.914 -0.027 0.000 2.343 163 V HA -0.229 3.892 4.120 0.002 0.000 0.247 163 V C 2.018 178.107 176.094 -0.008 0.000 1.051 163 V CA 1.256 63.550 62.300 -0.010 0.000 1.036 163 V CB -0.502 31.296 31.823 -0.042 0.000 0.654 163 V HN 0.358 nan 8.190 nan 0.000 0.451 164 I N 0.253 120.779 120.570 -0.072 0.000 2.179 164 I HA -0.226 3.945 4.170 0.002 0.000 0.242 164 I C 2.532 178.398 176.117 -0.419 0.000 1.088 164 I CA 1.676 62.861 61.300 -0.191 0.000 1.357 164 I CB -1.309 36.544 38.000 -0.244 0.000 1.051 164 I HN 0.457 nan 8.210 nan 0.000 0.409 165 E N 0.126 120.127 120.200 -0.332 0.000 2.118 165 E HA -0.208 4.143 4.350 0.002 0.000 0.195 165 E C 2.336 178.881 176.600 -0.092 0.000 0.992 165 E CA 1.623 57.897 56.400 -0.211 0.000 0.804 165 E CB -0.149 29.582 29.700 0.052 0.000 0.741 165 E HN 0.287 nan 8.360 nan 0.000 0.458 166 S N -0.280 115.383 115.700 -0.062 0.000 2.406 166 S HA -0.035 4.436 4.470 0.002 0.000 0.228 166 S C 1.917 176.491 174.600 -0.043 0.000 1.020 166 S CA 0.887 59.072 58.200 -0.025 0.000 0.965 166 S CB 0.009 63.207 63.200 -0.003 0.000 0.798 166 S HN 0.328 nan 8.310 nan 0.000 0.488 167 A N 0.491 123.270 122.820 -0.070 0.000 2.072 167 A HA 0.307 4.628 4.320 0.002 0.000 0.216 167 A C 1.874 179.359 177.584 -0.164 0.000 1.156 167 A CA 0.631 52.606 52.037 -0.104 0.000 0.701 167 A CB -0.269 18.685 19.000 -0.077 0.000 0.816 167 A HN 0.597 nan 8.150 nan 0.000 0.458 168 M N -1.198 118.286 119.600 -0.194 0.000 2.371 168 M HA 0.111 4.592 4.480 0.002 0.000 0.246 168 M C 1.467 177.781 176.300 0.022 0.000 1.103 168 M CA 0.218 55.433 55.300 -0.141 0.000 1.010 168 M CB 0.496 32.933 32.600 -0.273 0.000 1.457 168 M HN 0.351 nan 8.290 nan 0.000 0.486 169 E N 1.440 121.655 120.200 0.025 0.000 2.153 169 E HA -0.047 4.304 4.350 0.002 0.000 0.194 169 E C 0.459 177.078 176.600 0.031 0.000 0.988 169 E CA 1.186 57.621 56.400 0.059 0.000 0.811 169 E CB 0.458 30.182 29.700 0.041 0.000 0.746 169 E HN 0.168 nan 8.360 nan 0.000 0.466 170 R N 0.093 120.603 120.500 0.016 0.000 2.905 170 R HA 0.273 4.614 4.340 0.002 0.000 0.260 170 R C -0.955 175.359 176.300 0.024 0.000 1.086 170 R CA -0.840 55.274 56.100 0.024 0.000 0.978 170 R CB 0.222 30.535 30.300 0.022 0.000 1.215 170 R HN -0.028 nan 8.270 nan 0.000 0.480 171 D N 1.544 121.972 120.400 0.047 0.000 2.450 171 D HA 0.049 4.690 4.640 0.002 0.000 0.247 171 D C 0.055 176.288 176.300 -0.113 0.000 1.162 171 D CA 0.471 54.450 54.000 -0.035 0.000 0.879 171 D CB 0.513 41.321 40.800 0.013 0.000 1.163 171 D HN 0.057 nan 8.370 nan 0.000 0.472 172 R N 2.912 123.251 120.500 -0.269 0.000 2.371 172 R HA 0.244 4.585 4.340 0.002 0.000 0.312 172 R C -1.693 174.412 176.300 -0.326 0.000 0.980 172 R CA -0.641 55.322 56.100 -0.228 0.000 0.867 172 R CB -0.262 29.884 30.300 -0.258 0.000 1.163 172 R HN 0.262 nan 8.270 nan 0.000 0.492 173 Y N 3.898 124.126 120.300 -0.120 0.000 2.301 173 Y HA 0.518 5.069 4.550 0.001 0.000 0.325 173 Y C 0.534 176.366 175.900 -0.113 0.000 1.203 173 Y CA -0.201 57.836 58.100 -0.106 0.000 1.255 173 Y CB 1.441 39.859 38.460 -0.071 0.000 1.232 173 Y HN 0.322 nan 8.280 nan 0.000 0.501 174 M N 1.773 121.400 119.600 0.044 0.000 2.433 174 M HA 0.330 4.811 4.480 0.002 0.000 0.290 174 M C -0.575 175.741 176.300 0.028 0.000 1.173 174 M CA -0.849 54.448 55.300 -0.005 0.000 0.905 174 M CB 2.458 35.008 32.600 -0.083 0.000 1.692 174 M HN 0.703 nan 8.290 nan 0.000 0.462 175 S N 1.027 116.741 115.700 0.024 0.000 2.624 175 S HA 0.419 4.890 4.470 0.002 0.000 0.263 175 S C -2.290 172.329 174.600 0.032 0.000 1.287 175 S CA -0.984 57.233 58.200 0.028 0.000 0.990 175 S CB 0.525 63.738 63.200 0.021 0.000 0.950 175 S HN 0.444 nan 8.310 nan 0.000 0.561 176 P HA -0.082 nan 4.420 nan 0.000 0.216 176 P C 1.561 178.887 177.300 0.044 0.000 1.150 176 P CA 1.241 64.367 63.100 0.043 0.000 0.837 176 P CB -0.002 31.723 31.700 0.041 0.000 0.786 177 M N -0.967 118.655 119.600 0.037 0.000 2.200 177 M HA -0.097 4.384 4.480 0.002 0.000 0.265 177 M C 1.836 178.166 176.300 0.050 0.000 1.066 177 M CA 1.659 56.982 55.300 0.040 0.000 1.127 177 M CB -1.506 31.112 32.600 0.030 0.000 1.379 177 M HN 0.074 nan 8.290 nan 0.000 0.420 178 E N 0.246 120.474 120.200 0.046 0.000 2.150 178 E HA -0.079 4.272 4.350 0.002 0.000 0.193 178 E C 2.055 178.708 176.600 0.088 0.000 0.985 178 E CA 1.139 57.572 56.400 0.056 0.000 0.814 178 E CB -0.094 29.621 29.700 0.025 0.000 0.752 178 E HN 0.483 nan 8.360 nan 0.000 0.466 179 A N 1.195 124.058 122.820 0.072 0.000 1.968 179 A HA -0.228 4.093 4.320 0.002 0.000 0.217 179 A C 2.116 179.787 177.584 0.144 0.000 1.169 179 A CA 1.287 53.388 52.037 0.106 0.000 0.638 179 A CB -0.362 18.679 19.000 0.069 0.000 0.812 179 A HN 0.198 nan 8.150 nan 0.000 0.446 180 Q N -0.185 119.674 119.800 0.099 0.000 2.050 180 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 180 Q C 1.877 177.931 176.000 0.090 0.000 0.980 180 Q CA 1.802 57.654 55.803 0.082 0.000 0.840 180 Q CB -0.170 28.603 28.738 0.058 0.000 0.898 180 Q HN 0.769 nan 8.270 nan 0.000 0.424 181 E N -0.419 119.841 120.200 0.099 0.000 2.110 181 E HA -0.191 4.160 4.350 0.002 0.000 0.193 181 E C 1.692 178.365 176.600 0.121 0.000 0.988 181 E CA 0.971 57.427 56.400 0.093 0.000 0.804 181 E CB -0.148 29.609 29.700 0.094 0.000 0.745 181 E HN 0.330 nan 8.360 nan 0.000 0.458 182 F N -0.077 119.881 119.950 0.012 0.000 2.293 182 F HA -0.018 4.510 4.527 0.002 0.000 0.300 182 F C 1.591 177.405 175.800 0.023 0.000 1.086 182 F CA 1.648 59.655 58.000 0.012 0.000 1.375 182 F CB 0.377 39.383 39.000 0.010 0.000 1.045 182 F HN 0.113 nan 8.300 nan 0.000 0.516 183 G N -0.345 108.517 108.800 0.104 0.000 2.192 183 G HA2 -0.239 3.722 3.960 0.002 0.000 0.193 183 G HA3 -0.239 3.722 3.960 0.002 0.000 0.193 183 G C 1.078 176.047 174.900 0.116 0.000 0.999 183 G CA 0.209 45.330 45.100 0.035 0.000 0.659 183 G HN 0.395 nan 8.290 nan 0.000 0.503 184 I N -0.093 120.602 120.570 0.209 0.000 2.406 184 I HA 0.258 4.429 4.170 0.002 0.000 0.249 184 I C 1.308 177.486 176.117 0.102 0.000 1.122 184 I CA 1.059 62.473 61.300 0.191 0.000 1.431 184 I CB -0.002 38.134 38.000 0.227 0.000 1.087 184 I HN 0.125 nan 8.210 nan 0.000 0.424 185 L N -0.358 120.917 121.223 0.087 0.000 2.309 185 L HA 0.319 4.660 4.340 0.002 0.000 0.261 185 L C 0.047 176.938 176.870 0.035 0.000 1.021 185 L CA -0.567 54.300 54.840 0.044 0.000 0.823 185 L CB 2.083 44.174 42.059 0.052 0.000 1.366 185 L HN -0.091 nan 8.230 nan 0.000 0.423 186 D N -0.177 120.232 120.400 0.015 0.000 2.514 186 D HA 0.151 4.792 4.640 0.002 0.000 0.249 186 D C -0.229 176.100 176.300 0.049 0.000 1.036 186 D CA 0.702 54.716 54.000 0.023 0.000 0.911 186 D CB 1.038 41.838 40.800 -0.000 0.000 1.145 186 D HN 0.356 nan 8.370 nan 0.000 0.495 187 K N 0.623 121.074 120.400 0.085 0.000 2.464 187 K HA 0.545 4.866 4.320 0.002 0.000 0.253 187 K C -1.225 175.410 176.600 0.059 0.000 0.933 187 K CA -0.627 55.707 56.287 0.077 0.000 0.801 187 K CB 3.662 36.211 32.500 0.082 0.000 1.271 187 K HN -0.289 nan 8.250 nan 0.000 0.430 188 V N 4.265 124.196 119.914 0.028 0.000 2.313 188 V HA 0.302 4.423 4.120 0.002 0.000 0.278 188 V C -0.258 175.837 176.094 0.000 0.000 1.017 188 V CA -0.837 61.478 62.300 0.026 0.000 0.823 188 V CB 0.630 32.469 31.823 0.026 0.000 1.010 188 V HN 0.566 nan 8.190 nan 0.000 0.443 189 L N 4.557 125.779 121.223 -0.000 0.000 2.350 189 L HA 0.439 4.780 4.340 0.002 0.000 0.275 189 L C 0.971 177.817 176.870 -0.040 0.000 1.099 189 L CA -0.264 54.569 54.840 -0.012 0.000 0.808 189 L CB 1.467 43.541 42.059 0.026 0.000 1.149 189 L HN 0.389 nan 8.230 nan 0.000 0.442 190 V N 0.495 120.354 119.914 -0.092 0.000 3.048 190 V HA 0.164 4.285 4.120 0.002 0.000 0.241 190 V C 0.192 175.968 176.094 -0.529 0.000 1.129 190 V CA 0.632 62.768 62.300 -0.274 0.000 1.128 190 V CB -0.088 31.601 31.823 -0.223 0.000 0.849 190 V HN 0.700 nan 8.190 nan 0.000 0.475 191 H N -0.949 118.133 119.070 0.021 0.000 3.042 191 H HA 0.386 4.943 4.556 0.002 0.000 0.346 191 H C -2.818 172.525 175.328 0.025 0.000 1.294 191 H CA -1.207 54.850 56.048 0.016 0.000 1.141 191 H CB 2.014 31.781 29.762 0.007 0.000 1.872 191 H HN -0.006 nan 8.280 nan 0.000 0.541 192 P HA 0.225 nan 4.420 nan 0.000 0.282 192 P C -2.674 174.679 177.300 0.088 0.000 1.287 192 P CA -1.854 61.311 63.100 0.108 0.000 0.792 192 P CB -0.220 31.520 31.700 0.068 0.000 1.163 193 P HA 0.015 nan 4.420 nan 0.000 0.255 193 P C 0.014 177.326 177.300 0.020 0.000 1.173 193 P CA 0.875 64.001 63.100 0.043 0.000 0.780 193 P CB -0.155 31.569 31.700 0.041 0.000 0.758 194 Q N 1.812 121.616 119.800 0.007 0.000 2.396 194 Q HA 0.099 4.440 4.340 0.002 0.000 0.221 194 Q C 0.124 176.111 176.000 -0.022 0.000 1.025 194 Q CA -0.638 55.146 55.803 -0.032 0.000 0.946 194 Q CB 0.336 29.036 28.738 -0.062 0.000 1.224 194 Q HN 0.398 nan 8.270 nan 0.000 0.539 195 D N -0.602 119.778 120.400 -0.033 0.000 2.581 195 D HA 0.040 4.681 4.640 0.002 0.000 0.238 195 D C 0.884 177.176 176.300 -0.013 0.000 1.145 195 D CA 2.015 56.002 54.000 -0.022 0.000 0.866 195 D CB -0.083 40.701 40.800 -0.027 0.000 1.151 195 D HN 0.692 nan 8.370 nan 0.000 0.500 196 G N 3.069 111.866 108.800 -0.006 0.000 2.234 196 G HA2 -0.251 3.710 3.960 0.002 0.000 0.260 196 G HA3 -0.251 3.710 3.960 0.002 0.000 0.260 196 G C 0.193 175.095 174.900 0.003 0.000 0.987 196 G CA 0.202 45.301 45.100 -0.001 0.000 0.625 196 G HN 0.566 nan 8.290 nan 0.000 0.532 197 E N 0.571 120.773 120.200 0.004 0.000 2.231 197 E HA 0.383 4.734 4.350 0.002 0.000 0.277 197 E C 0.351 176.961 176.600 0.017 0.000 0.999 197 E CA -0.615 55.792 56.400 0.011 0.000 0.827 197 E CB 1.186 30.894 29.700 0.013 0.000 1.101 197 E HN 0.238 nan 8.360 nan 0.000 0.393 198 D N 0.811 121.223 120.400 0.020 0.000 2.262 198 D HA -0.020 4.621 4.640 0.002 0.000 0.212 198 D C -0.015 176.304 176.300 0.032 0.000 0.964 198 D CA 0.820 54.835 54.000 0.025 0.000 0.875 198 D CB 0.744 41.557 40.800 0.022 0.000 0.996 198 D HN 0.341 nan 8.370 nan 0.000 0.497 199 E N 1.431 121.649 120.200 0.031 0.000 2.222 199 E HA 0.340 4.691 4.350 0.002 0.000 0.267 199 E C -2.189 174.434 176.600 0.039 0.000 0.963 199 E CA -2.018 54.403 56.400 0.035 0.000 0.837 199 E CB 1.129 30.847 29.700 0.029 0.000 1.183 199 E HN 0.021 nan 8.360 nan 0.000 0.403 200 P HA 0.122 nan 4.420 nan 0.000 0.276 200 P C -0.447 176.881 177.300 0.047 0.000 1.261 200 P CA -0.325 62.806 63.100 0.051 0.000 0.800 200 P CB 0.480 32.204 31.700 0.040 0.000 1.066 201 T N 1.749 116.347 114.554 0.074 0.000 2.771 201 T HA 0.440 4.791 4.350 0.002 0.000 0.291 201 T C 0.277 174.997 174.700 0.034 0.000 0.954 201 T CA -0.266 61.875 62.100 0.069 0.000 1.045 201 T CB -0.053 68.894 68.868 0.131 0.000 0.917 201 T HN 0.172 nan 8.240 nan 0.000 0.484 202 L N 2.271 123.505 121.223 0.018 0.000 2.332 202 L HA 0.627 4.968 4.340 0.002 0.000 0.269 202 L C 0.020 176.892 176.870 0.003 0.000 1.016 202 L CA -1.497 53.344 54.840 0.001 0.000 0.809 202 L CB 1.206 43.265 42.059 -0.000 0.000 1.280 202 L HN 0.256 nan 8.230 nan 0.000 0.447 203 V N 1.823 121.735 119.914 -0.002 0.000 2.508 203 V HA 0.094 4.215 4.120 0.002 0.000 0.281 203 V C 0.131 176.230 176.094 0.008 0.000 1.041 203 V CA -0.488 61.812 62.300 0.000 0.000 1.016 203 V CB 0.908 32.731 31.823 -0.000 0.000 0.984 203 V HN 0.618 nan 8.190 nan 0.000 0.478 204 Q N 4.663 124.469 119.800 0.010 0.000 2.235 204 Q HA 0.380 4.721 4.340 0.002 0.000 0.250 204 Q C 0.025 176.032 176.000 0.012 0.000 0.909 204 Q CA -0.425 55.385 55.803 0.012 0.000 0.910 204 Q CB 1.883 30.629 28.738 0.012 0.000 1.223 204 Q HN 0.845 nan 8.270 nan 0.000 0.432 205 K N 0.000 120.408 120.400 0.014 0.000 2.780 205 K HA 0.000 4.321 4.320 0.002 0.000 0.191 205 K CA 0.000 56.296 56.287 0.015 0.000 0.838 205 K CB 0.000 32.511 32.500 0.018 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543