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 1ryh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXIADVFLIC DATA SEQUENCE FSLVSPASFE NVRAKWYPEV RHHCPNTPII LVGTKLDLRD DKDTIEKLKE DATA SEQUENCE KKLTPITYPQ GLAMAKEIGA VKYLECSALT QRGLKTVFDE AIRAVLCPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 Q N 1.109 120.923 119.800 0.024 0.000 2.288 2 Q HA 0.684 5.025 4.340 0.002 0.000 0.254 2 Q C -0.416 175.604 176.000 0.033 0.000 0.932 2 Q CA -0.381 55.438 55.803 0.027 0.000 0.902 2 Q CB 1.558 30.313 28.738 0.028 0.000 1.203 2 Q HN 0.642 nan 8.270 nan 0.000 0.415 3 A N 3.792 126.633 122.820 0.034 0.000 2.301 3 A HA 0.647 4.968 4.320 0.002 0.000 0.312 3 A C -0.576 177.037 177.584 0.047 0.000 1.182 3 A CA -0.486 51.577 52.037 0.044 0.000 0.826 3 A CB 0.519 19.546 19.000 0.044 0.000 1.134 3 A HN 0.739 nan 8.150 nan 0.000 0.501 4 I N 1.585 122.191 120.570 0.061 0.000 2.533 4 I HA 0.344 4.515 4.170 0.002 0.000 0.290 4 I C -0.165 176.003 176.117 0.084 0.000 1.056 4 I CA -0.508 60.828 61.300 0.059 0.000 1.057 4 I CB 2.297 40.334 38.000 0.062 0.000 1.240 4 I HN 0.711 nan 8.210 nan 0.000 0.423 5 K N 5.549 125.989 120.400 0.066 0.000 2.206 5 K HA 0.568 4.889 4.320 0.002 0.000 0.264 5 K C -1.384 175.245 176.600 0.048 0.000 0.967 5 K CA -0.396 55.954 56.287 0.105 0.000 0.844 5 K CB 1.650 34.169 32.500 0.031 0.000 1.099 5 K HN 0.701 nan 8.250 nan 0.000 0.441 6 C N 4.759 124.139 119.300 0.134 0.000 2.396 6 C HA 0.621 5.082 4.460 0.002 0.000 0.321 6 C C -1.057 173.996 174.990 0.105 0.000 1.233 6 C CA -0.478 58.572 59.018 0.053 0.000 1.440 6 C CB 0.583 28.395 27.740 0.120 0.000 2.110 6 C HN 0.599 nan 8.230 nan 0.000 0.473 7 V N 6.678 126.543 119.914 -0.082 0.000 2.459 7 V HA 0.512 4.633 4.120 0.002 0.000 0.295 7 V C -0.180 175.999 176.094 0.140 0.000 1.029 7 V CA -0.370 61.952 62.300 0.036 0.000 0.874 7 V CB 1.755 33.493 31.823 -0.141 0.000 0.985 7 V HN 0.746 nan 8.190 nan 0.000 0.438 8 V N 6.166 126.184 119.914 0.173 0.000 2.370 8 V HA 0.640 4.761 4.120 0.002 0.000 0.283 8 V C -0.059 176.063 176.094 0.047 0.000 1.023 8 V CA -0.423 61.947 62.300 0.117 0.000 0.857 8 V CB 1.573 33.460 31.823 0.107 0.000 0.985 8 V HN 0.754 nan 8.190 nan 0.000 0.443 9 V N 2.007 121.889 119.914 -0.053 0.000 3.074 9 V HA 1.166 5.287 4.120 0.002 0.000 0.314 9 V C -0.019 175.654 176.094 -0.701 0.000 1.117 9 V CA -0.081 62.003 62.300 -0.361 0.000 1.014 9 V CB 1.749 33.396 31.823 -0.294 0.000 1.057 9 V HN 1.457 nan 8.190 nan 0.000 0.438 10 G N 0.686 108.641 108.800 -1.409 0.000 2.350 10 G HA2 0.329 4.290 3.960 0.002 0.000 0.304 10 G HA3 0.329 4.290 3.960 0.002 0.000 0.304 10 G C -1.694 172.871 174.900 -0.557 0.000 1.421 10 G CA -0.638 43.750 45.100 -1.186 0.000 0.934 10 G HN 0.939 nan 8.290 nan 0.000 0.632 11 D N -0.093 120.350 120.400 0.073 0.000 2.419 11 D HA 0.432 5.073 4.640 0.002 0.000 0.236 11 D C 1.388 177.787 176.300 0.165 0.000 1.165 11 D CA 1.298 55.496 54.000 0.330 0.000 0.882 11 D CB 0.566 41.577 40.800 0.351 0.000 1.201 11 D HN 0.803 nan 8.370 nan 0.000 0.443 12 G N -0.036 108.881 108.800 0.194 0.000 2.321 12 G HA2 0.321 4.282 3.960 0.002 0.000 0.237 12 G HA3 0.321 4.282 3.960 0.002 0.000 0.237 12 G C 0.796 175.765 174.900 0.116 0.000 1.282 12 G CA 0.271 45.454 45.100 0.138 0.000 0.886 12 G HN 0.940 nan 8.290 nan 0.000 0.528 13 A N 0.370 123.245 122.820 0.091 0.000 3.201 13 A HA -0.222 4.099 4.320 0.002 0.000 0.260 13 A C 1.942 179.572 177.584 0.076 0.000 1.222 13 A CA 1.945 54.032 52.037 0.083 0.000 1.124 13 A CB -2.236 16.817 19.000 0.088 0.000 1.155 13 A HN 2.265 nan 8.150 nan 0.000 0.924 14 V N -3.109 116.847 119.914 0.070 0.000 2.970 14 V HA 0.449 4.570 4.120 0.002 0.000 0.260 14 V C 1.926 178.037 176.094 0.028 0.000 1.100 14 V CA 1.799 64.131 62.300 0.054 0.000 1.122 14 V CB -0.370 31.487 31.823 0.057 0.000 0.721 14 V HN 2.553 nan 8.190 nan 0.000 0.483 15 G N 0.086 108.904 108.800 0.030 0.000 2.151 15 G HA2 -0.197 3.764 3.960 0.002 0.000 0.156 15 G HA3 -0.197 3.764 3.960 0.002 0.000 0.156 15 G C 0.464 175.368 174.900 0.007 0.000 1.017 15 G CA 0.288 45.406 45.100 0.031 0.000 0.686 15 G HN 0.497 nan 8.290 nan 0.000 0.503 16 K N -0.360 120.037 120.400 -0.004 0.000 2.026 16 K HA -0.056 4.264 4.320 0.002 0.000 0.208 16 K C 2.579 179.169 176.600 -0.016 0.000 1.048 16 K CA 1.881 58.165 56.287 -0.006 0.000 0.929 16 K CB -0.286 32.207 32.500 -0.011 0.000 0.713 16 K HN 0.314 nan 8.250 nan 0.000 0.439 17 T N 1.056 115.592 114.554 -0.030 0.000 2.708 17 T HA -0.164 4.187 4.350 0.002 0.000 0.266 17 T C 2.198 176.782 174.700 -0.193 0.000 1.037 17 T CA 1.272 63.321 62.100 -0.085 0.000 1.146 17 T CB -0.461 68.374 68.868 -0.057 0.000 0.865 17 T HN 0.294 nan 8.240 nan 0.000 0.435 18 C N 0.981 120.182 119.300 -0.165 0.000 2.425 18 C HA 0.021 4.482 4.460 0.002 0.000 0.277 18 C C 2.646 177.572 174.990 -0.106 0.000 1.280 18 C CA 0.211 59.093 59.018 -0.226 0.000 1.744 18 C CB -1.429 26.198 27.740 -0.188 0.000 1.989 18 C HN 0.517 nan 8.230 nan 0.000 0.491 19 L N 0.658 121.871 121.223 -0.017 0.000 1.990 19 L HA -0.168 4.173 4.340 0.002 0.000 0.213 19 L C 2.334 179.227 176.870 0.039 0.000 1.072 19 L CA 2.028 56.906 54.840 0.063 0.000 0.755 19 L CB -0.509 41.601 42.059 0.084 0.000 0.889 19 L HN 0.312 nan 8.230 nan 0.000 0.432 20 L N -1.173 119.995 121.223 -0.093 0.000 2.109 20 L HA -0.172 4.169 4.340 0.002 0.000 0.207 20 L C 2.487 179.076 176.870 -0.468 0.000 1.086 20 L CA 1.231 55.917 54.840 -0.258 0.000 0.760 20 L CB -0.446 41.403 42.059 -0.350 0.000 0.910 20 L HN 0.285 nan 8.230 nan 0.000 0.437 21 I N -1.014 119.230 120.570 -0.543 0.000 2.286 21 I HA -0.253 3.918 4.170 0.002 0.000 0.245 21 I C 2.817 178.770 176.117 -0.273 0.000 1.104 21 I CA 1.103 62.108 61.300 -0.492 0.000 1.397 21 I CB -0.203 37.514 38.000 -0.472 0.000 1.072 21 I HN 0.184 nan 8.210 nan 0.000 0.417 22 S N 0.094 115.696 115.700 -0.163 0.000 2.383 22 S HA -0.245 4.226 4.470 0.002 0.000 0.227 22 S C 2.161 176.747 174.600 -0.024 0.000 1.026 22 S CA 1.274 59.450 58.200 -0.040 0.000 0.981 22 S CB -0.354 62.908 63.200 0.104 0.000 0.818 22 S HN 0.489 nan 8.310 nan 0.000 0.472 23 Y N 2.546 122.743 120.300 -0.171 0.000 2.163 23 Y HA -0.106 4.445 4.550 0.001 0.000 0.288 23 Y C 2.751 178.496 175.900 -0.258 0.000 1.136 23 Y CA 2.342 60.303 58.100 -0.232 0.000 1.147 23 Y CB -1.105 37.059 38.460 -0.494 0.000 0.987 23 Y HN 0.467 nan 8.280 nan 0.000 0.509 24 T N -3.682 110.628 114.554 -0.406 0.000 2.985 24 T HA -0.090 4.261 4.350 0.002 0.000 0.266 24 T C 1.600 176.119 174.700 -0.303 0.000 1.076 24 T CA 1.434 63.274 62.100 -0.434 0.000 1.135 24 T CB -0.909 67.806 68.868 -0.255 0.000 0.890 24 T HN 0.489 nan 8.240 nan 0.000 0.480 25 T N -1.627 112.788 114.554 -0.232 0.000 3.023 25 T HA 0.219 4.570 4.350 0.002 0.000 0.253 25 T C 0.956 175.573 174.700 -0.138 0.000 1.038 25 T CA 0.031 62.032 62.100 -0.166 0.000 0.962 25 T CB -0.309 68.472 68.868 -0.145 0.000 1.018 25 T HN 0.293 nan 8.240 nan 0.000 0.521 26 N N 1.204 119.818 118.700 -0.143 0.000 2.778 26 N HA -0.137 4.604 4.740 0.002 0.000 0.249 26 N C -0.147 175.339 175.510 -0.040 0.000 1.069 26 N CA 1.052 54.051 53.050 -0.085 0.000 0.831 26 N CB -1.494 36.943 38.487 -0.084 0.000 1.142 26 N HN 0.902 nan 8.380 nan 0.000 0.573 27 A N 0.084 122.877 122.820 -0.044 0.000 2.374 27 A HA 0.603 4.924 4.320 0.002 0.000 0.305 27 A C -0.395 177.196 177.584 0.010 0.000 1.053 27 A CA -0.623 51.412 52.037 -0.004 0.000 0.726 27 A CB 0.791 19.774 19.000 -0.027 0.000 1.229 27 A HN 0.162 nan 8.150 nan 0.000 0.431 28 F N 5.431 125.345 119.950 -0.059 0.000 2.543 28 F HA 0.410 4.938 4.527 0.002 0.000 0.375 28 F C -1.513 174.250 175.800 -0.061 0.000 1.075 28 F CA -1.324 56.642 58.000 -0.057 0.000 1.225 28 F CB 0.661 39.637 39.000 -0.040 0.000 1.099 28 F HN 0.392 nan 8.300 nan 0.000 0.561 29 P HA 0.209 nan 4.420 nan 0.000 0.282 29 P C -0.046 177.037 177.300 -0.361 0.000 1.262 29 P CA -0.363 62.479 63.100 -0.429 0.000 0.773 29 P CB 1.317 32.759 31.700 -0.430 0.000 0.879 30 G N 1.087 109.829 108.800 -0.097 0.000 3.678 30 G HA2 0.467 4.428 3.960 0.002 0.000 0.287 30 G HA3 0.467 4.428 3.960 0.002 0.000 0.287 30 G C 0.249 175.140 174.900 -0.015 0.000 1.280 30 G CA 0.067 45.165 45.100 -0.003 0.000 1.118 30 G HN 0.814 nan 8.290 nan 0.000 0.563 31 E N -0.654 119.513 120.200 -0.054 0.000 2.413 31 E HA 0.529 4.880 4.350 0.002 0.000 0.277 31 E C -1.272 175.333 176.600 0.009 0.000 0.958 31 E CA -1.276 55.118 56.400 -0.009 0.000 0.779 31 E CB 1.218 30.903 29.700 -0.026 0.000 1.278 31 E HN 0.242 nan 8.360 nan 0.000 0.456 32 Y N 1.625 121.896 120.300 -0.048 0.000 2.712 32 Y HA 0.342 4.893 4.550 0.002 0.000 0.333 32 Y C -0.013 175.857 175.900 -0.051 0.000 1.225 32 Y CA -0.306 57.773 58.100 -0.035 0.000 1.499 32 Y CB 0.441 38.897 38.460 -0.007 0.000 1.288 32 Y HN 0.443 nan 8.280 nan 0.000 0.575 33 I N 9.122 129.253 120.570 -0.731 0.000 2.371 33 I HA 0.258 4.429 4.170 0.002 0.000 0.282 33 I C -2.208 173.450 176.117 -0.766 0.000 1.031 33 I CA -2.570 58.371 61.300 -0.598 0.000 1.180 33 I CB 0.468 38.257 38.000 -0.350 0.000 1.336 33 I HN 0.550 nan 8.210 nan 0.000 0.467 34 P HA 0.027 nan 4.420 nan 0.000 0.266 34 P C 1.162 178.481 177.300 0.033 0.000 1.186 34 P CA 0.287 63.302 63.100 -0.142 0.000 0.767 34 P CB 0.463 32.267 31.700 0.173 0.000 0.820 35 T N -2.172 112.409 114.554 0.046 0.000 3.118 35 T HA -0.049 4.302 4.350 0.002 0.000 0.260 35 T C 1.805 176.527 174.700 0.037 0.000 1.139 35 T CA 0.926 63.063 62.100 0.060 0.000 1.085 35 T CB -1.188 67.726 68.868 0.076 0.000 0.934 35 T HN 0.244 nan 8.240 nan 0.000 0.518 36 V N 0.088 119.998 119.914 -0.008 0.000 2.759 36 V HA 0.268 4.389 4.120 0.002 0.000 0.256 36 V C 1.106 177.008 176.094 -0.321 0.000 1.080 36 V CA 0.793 63.001 62.300 -0.153 0.000 1.101 36 V CB -1.025 30.672 31.823 -0.211 0.000 0.698 36 V HN 0.443 nan 8.190 nan 0.000 0.477 37 F N 2.222 122.082 119.950 -0.150 0.000 2.494 37 F HA 0.340 4.868 4.527 0.002 0.000 0.351 37 F C 0.984 176.607 175.800 -0.294 0.000 1.205 37 F CA -0.097 57.734 58.000 -0.282 0.000 1.125 37 F CB 0.507 39.360 39.000 -0.244 0.000 1.268 37 F HN 0.515 nan 8.300 nan 0.000 0.593 38 D N 0.135 120.397 120.400 -0.231 0.000 2.469 38 D HA 0.081 4.722 4.640 0.002 0.000 0.213 38 D C -0.372 175.726 176.300 -0.336 0.000 1.135 38 D CA -0.187 53.733 54.000 -0.134 0.000 0.834 38 D CB -0.358 40.453 40.800 0.020 0.000 1.009 38 D HN 0.527 nan 8.370 nan 0.000 0.507 39 N N -1.355 116.899 118.700 -0.743 0.000 2.494 39 N HA 0.508 5.249 4.740 0.002 0.000 0.270 39 N C -1.726 173.171 175.510 -1.022 0.000 1.285 39 N CA -0.827 51.636 53.050 -0.979 0.000 0.812 39 N CB 1.326 38.764 38.487 -1.749 0.000 1.557 39 N HN -0.127 nan 8.380 nan 0.000 0.487 40 Y N -1.053 119.014 120.300 -0.388 0.000 2.615 40 Y HA 0.766 5.317 4.550 0.002 0.000 0.341 40 Y C -0.372 175.397 175.900 -0.219 0.000 1.089 40 Y CA -0.966 56.996 58.100 -0.230 0.000 1.049 40 Y CB 2.523 40.883 38.460 -0.167 0.000 1.296 40 Y HN 0.707 nan 8.280 nan 0.000 0.470 41 S N 0.625 116.325 115.700 -0.001 0.000 2.564 41 S HA 0.933 5.404 4.470 0.002 0.000 0.274 41 S C -1.717 172.853 174.600 -0.049 0.000 1.124 41 S CA -0.236 57.942 58.200 -0.037 0.000 0.869 41 S CB 1.290 64.456 63.200 -0.056 0.000 1.105 41 S HN 1.055 nan 8.310 nan 0.000 0.472 42 A N 3.155 125.951 122.820 -0.040 0.000 2.520 42 A HA 0.735 5.056 4.320 0.002 0.000 0.298 42 A C -1.597 175.970 177.584 -0.028 0.000 1.051 42 A CA -0.824 51.164 52.037 -0.081 0.000 0.690 42 A CB 1.300 20.207 19.000 -0.155 0.000 1.281 42 A HN 0.675 nan 8.150 nan 0.000 0.402 43 N N 0.937 119.612 118.700 -0.043 0.000 2.437 43 N HA 0.554 5.295 4.740 0.002 0.000 0.259 43 N C -0.541 174.962 175.510 -0.011 0.000 0.983 43 N CA -0.114 52.927 53.050 -0.014 0.000 0.937 43 N CB 1.686 40.162 38.487 -0.019 0.000 1.122 43 N HN 0.931 nan 8.380 nan 0.000 0.499 44 V N -0.206 119.721 119.914 0.022 0.000 3.040 44 V HA 0.670 4.791 4.120 0.002 0.000 0.312 44 V C -0.426 175.692 176.094 0.040 0.000 1.115 44 V CA -1.162 61.159 62.300 0.035 0.000 0.998 44 V CB 2.271 34.144 31.823 0.084 0.000 1.042 44 V HN 0.460 nan 8.190 nan 0.000 0.433 45 M N 3.669 123.291 119.600 0.037 0.000 2.129 45 M HA 0.770 5.251 4.480 0.002 0.000 0.348 45 M C -1.333 174.994 176.300 0.045 0.000 1.116 45 M CA -0.100 55.220 55.300 0.034 0.000 1.022 45 M CB 1.174 33.788 32.600 0.023 0.000 1.599 45 M HN 0.659 nan 8.290 nan 0.000 0.449 46 V N 5.202 125.143 119.914 0.045 0.000 2.577 46 V HA 0.378 4.499 4.120 0.002 0.000 0.303 46 V C -0.579 175.536 176.094 0.036 0.000 1.042 46 V CA -0.686 61.642 62.300 0.047 0.000 0.872 46 V CB 1.796 33.653 31.823 0.057 0.000 0.998 46 V HN 0.939 nan 8.190 nan 0.000 0.423 47 D N 3.972 124.391 120.400 0.031 0.000 2.751 47 D HA -0.196 4.445 4.640 0.002 0.000 0.233 47 D C 1.293 177.606 176.300 0.023 0.000 1.149 47 D CA 1.814 55.830 54.000 0.025 0.000 0.682 47 D CB -1.107 39.708 40.800 0.026 0.000 1.068 47 D HN 1.522 nan 8.370 nan 0.000 0.429 48 G N -0.762 108.051 108.800 0.022 0.000 2.176 48 G HA2 -0.351 3.610 3.960 0.002 0.000 0.253 48 G HA3 -0.351 3.610 3.960 0.002 0.000 0.253 48 G C 0.183 175.095 174.900 0.019 0.000 0.979 48 G CA 0.544 45.655 45.100 0.018 0.000 0.641 48 G HN 0.470 nan 8.290 nan 0.000 0.530 49 K N 1.522 121.936 120.400 0.023 0.000 2.307 49 K HA 0.497 4.818 4.320 0.002 0.000 0.263 49 K C -2.734 173.882 176.600 0.026 0.000 0.973 49 K CA -2.062 54.240 56.287 0.024 0.000 0.846 49 K CB 2.575 35.091 32.500 0.026 0.000 1.100 49 K HN 0.009 nan 8.250 nan 0.000 0.438 50 P HA 0.095 nan 4.420 nan 0.000 0.276 50 P C -0.772 176.544 177.300 0.027 0.000 1.243 50 P CA -0.322 62.791 63.100 0.022 0.000 0.768 50 P CB 0.879 32.588 31.700 0.016 0.000 0.856 51 V N 3.973 123.907 119.914 0.033 0.000 2.709 51 V HA 0.345 4.466 4.120 0.002 0.000 0.308 51 V C 0.164 176.282 176.094 0.040 0.000 1.062 51 V CA -0.744 61.580 62.300 0.041 0.000 0.901 51 V CB 2.280 34.136 31.823 0.054 0.000 1.003 51 V HN 0.555 nan 8.190 nan 0.000 0.425 52 N N 3.946 122.670 118.700 0.040 0.000 2.462 52 N HA 0.287 5.028 4.740 0.002 0.000 0.242 52 N C -1.284 174.260 175.510 0.058 0.000 1.010 52 N CA -0.516 52.557 53.050 0.039 0.000 0.939 52 N CB 1.363 39.870 38.487 0.032 0.000 1.127 52 N HN 0.533 nan 8.380 nan 0.000 0.509 53 L N 3.997 125.261 121.223 0.068 0.000 2.257 53 L HA 0.506 4.846 4.340 0.002 0.000 0.290 53 L C 0.261 177.180 176.870 0.082 0.000 1.044 53 L CA -0.353 54.544 54.840 0.095 0.000 0.810 53 L CB 0.871 43.009 42.059 0.132 0.000 1.193 53 L HN 0.534 nan 8.230 nan 0.000 0.425 54 G N 6.315 115.182 108.800 0.111 0.000 2.322 54 G HA2 0.560 4.521 3.960 0.002 0.000 0.309 54 G HA3 0.560 4.521 3.960 0.002 0.000 0.309 54 G C -1.097 173.877 174.900 0.122 0.000 1.121 54 G CA -0.493 44.665 45.100 0.096 0.000 0.886 54 G HN 0.559 nan 8.290 nan 0.000 0.447 55 L N 2.101 123.289 121.223 -0.058 0.000 2.319 55 L HA 0.457 4.798 4.340 0.002 0.000 0.281 55 L C -1.053 175.733 176.870 -0.139 0.000 1.005 55 L CA -0.744 54.125 54.840 0.048 0.000 0.828 55 L CB 1.781 43.899 42.059 0.100 0.000 1.227 55 L HN 0.499 nan 8.230 nan 0.000 0.415 56 W N 2.342 123.693 121.300 0.084 0.000 2.417 56 W HA 0.364 5.025 4.660 0.001 0.000 0.315 56 W C -0.002 176.571 176.519 0.089 0.000 1.045 56 W CA -0.275 57.106 57.345 0.060 0.000 1.221 56 W CB 1.416 30.881 29.460 0.010 0.000 1.309 56 W HN 0.294 nan 8.180 nan 0.000 0.453 57 D N 1.614 122.165 120.400 0.252 0.000 2.193 57 D HA 0.525 5.166 4.640 0.002 0.000 0.249 57 D C 0.083 176.495 176.300 0.186 0.000 1.034 57 D CA 0.035 54.159 54.000 0.208 0.000 0.902 57 D CB 1.469 42.413 40.800 0.240 0.000 1.182 57 D HN 0.342 nan 8.370 nan 0.000 0.436 94 A N 1.992 124.686 122.820 -0.210 0.000 2.462 94 A HA 0.544 4.865 4.320 0.002 0.000 0.243 94 A C 0.654 178.119 177.584 -0.198 0.000 1.076 94 A CA 0.524 52.354 52.037 -0.346 0.000 0.773 94 A CB -0.074 18.394 19.000 -0.886 0.000 1.010 94 A HN 0.986 nan 8.150 nan 0.000 0.493 95 D N 0.007 120.318 120.400 -0.148 0.000 2.305 95 D HA 0.125 4.766 4.640 0.002 0.000 0.206 95 D C 0.186 176.454 176.300 -0.053 0.000 0.974 95 D CA 1.251 55.214 54.000 -0.062 0.000 0.871 95 D CB 0.648 41.435 40.800 -0.021 0.000 0.947 95 D HN 0.308 nan 8.370 nan 0.000 0.516 96 V N 0.008 119.835 119.914 -0.144 0.000 3.098 96 V HA 0.375 4.496 4.120 0.002 0.000 0.294 96 V C -1.994 173.965 176.094 -0.224 0.000 1.351 96 V CA -0.826 61.434 62.300 -0.066 0.000 0.999 96 V CB 2.054 33.880 31.823 0.006 0.000 1.104 96 V HN -0.195 nan 8.190 nan 0.000 0.438 97 F N 5.155 125.145 119.950 0.066 0.000 2.480 97 F HA 0.677 5.205 4.527 0.002 0.000 0.329 97 F C 0.043 175.870 175.800 0.044 0.000 1.091 97 F CA -0.707 57.334 58.000 0.068 0.000 0.972 97 F CB 1.982 41.034 39.000 0.087 0.000 1.150 97 F HN 0.274 nan 8.300 nan 0.000 0.467 98 L N 4.879 126.217 121.223 0.192 0.000 2.272 98 L HA 0.489 4.830 4.340 0.002 0.000 0.289 98 L C -0.557 176.381 176.870 0.114 0.000 1.032 98 L CA -0.468 54.430 54.840 0.096 0.000 0.810 98 L CB 1.162 43.217 42.059 -0.008 0.000 1.205 98 L HN 0.514 nan 8.230 nan 0.000 0.422 99 I N 2.782 123.424 120.570 0.119 0.000 2.312 99 I HA 0.270 4.441 4.170 0.002 0.000 0.290 99 I C -0.339 175.839 176.117 0.102 0.000 1.008 99 I CA -0.229 61.126 61.300 0.091 0.000 1.226 99 I CB 1.418 39.525 38.000 0.178 0.000 1.371 99 I HN 0.603 nan 8.210 nan 0.000 0.468 100 C N 6.819 126.123 119.300 0.006 0.000 2.411 100 C HA 0.742 5.203 4.460 0.002 0.000 0.330 100 C C -0.278 174.800 174.990 0.145 0.000 1.224 100 C CA -0.608 58.422 59.018 0.021 0.000 1.770 100 C CB 0.573 28.272 27.740 -0.068 0.000 2.297 100 C HN 0.667 nan 8.230 nan 0.000 0.507 101 F N 0.415 120.415 119.950 0.083 0.000 2.613 101 F HA 0.691 5.219 4.527 0.001 0.000 0.310 101 F C -0.365 175.502 175.800 0.111 0.000 1.085 101 F CA -0.807 57.273 58.000 0.134 0.000 0.945 101 F CB 0.945 40.100 39.000 0.258 0.000 1.298 101 F HN 0.413 nan 8.300 nan 0.000 0.455 102 S N 2.823 118.589 115.700 0.111 0.000 2.499 102 S HA 0.330 4.801 4.470 0.002 0.000 0.275 102 S C 0.852 175.500 174.600 0.080 0.000 1.257 102 S CA -0.648 57.554 58.200 0.003 0.000 1.050 102 S CB 0.408 63.658 63.200 0.082 0.000 0.937 102 S HN 0.820 nan 8.310 nan 0.000 0.490 103 L N 4.550 125.728 121.223 -0.076 0.000 2.450 103 L HA -0.041 4.300 4.340 0.002 0.000 0.224 103 L C 1.561 178.472 176.870 0.068 0.000 1.149 103 L CA 0.687 55.549 54.840 0.037 0.000 0.816 103 L CB -0.347 41.692 42.059 -0.034 0.000 0.932 103 L HN 0.783 nan 8.230 nan 0.000 0.449 104 V N -5.573 114.378 119.914 0.062 0.000 3.177 104 V HA 0.250 4.371 4.120 0.002 0.000 0.342 104 V C 0.495 176.640 176.094 0.085 0.000 1.379 104 V CA -0.247 62.088 62.300 0.059 0.000 1.191 104 V CB 0.406 32.249 31.823 0.035 0.000 1.167 104 V HN 0.174 nan 8.190 nan 0.000 0.471 105 S N 1.126 116.907 115.700 0.135 0.000 2.539 105 S HA 0.550 5.021 4.470 0.002 0.000 0.235 105 S C -1.723 172.999 174.600 0.202 0.000 1.326 105 S CA -0.886 57.408 58.200 0.155 0.000 1.183 105 S CB 1.645 64.945 63.200 0.167 0.000 1.073 105 S HN 0.255 nan 8.310 nan 0.000 0.480 106 P HA -0.125 nan 4.420 nan 0.000 0.217 106 P C 1.441 178.863 177.300 0.202 0.000 1.148 106 P CA 1.455 64.664 63.100 0.182 0.000 0.834 106 P CB 0.162 31.934 31.700 0.120 0.000 0.783 107 A N -0.038 122.877 122.820 0.158 0.000 1.933 107 A HA -0.198 4.123 4.320 0.002 0.000 0.218 107 A C 2.401 180.090 177.584 0.176 0.000 1.175 107 A CA 2.302 54.420 52.037 0.135 0.000 0.628 107 A CB -1.585 17.482 19.000 0.110 0.000 0.814 107 A HN 0.356 nan 8.150 nan 0.000 0.444 108 S N -1.435 114.408 115.700 0.238 0.000 2.402 108 S HA -0.123 4.348 4.470 0.002 0.000 0.229 108 S C 1.805 176.608 174.600 0.338 0.000 1.021 108 S CA 1.295 59.682 58.200 0.312 0.000 0.974 108 S CB -0.603 62.799 63.200 0.337 0.000 0.800 108 S HN 0.478 nan 8.310 nan 0.000 0.484 109 F N 3.074 123.065 119.950 0.068 0.000 2.113 109 F HA 0.096 4.623 4.527 0.001 0.000 0.297 109 F C 2.405 178.106 175.800 -0.166 0.000 1.103 109 F CA 1.618 59.454 58.000 -0.274 0.000 1.248 109 F CB -0.852 37.939 39.000 -0.348 0.000 0.999 109 F HN 0.274 nan 8.300 nan 0.000 0.475 110 E N 0.655 120.801 120.200 -0.090 0.000 2.118 110 E HA -0.242 4.109 4.350 0.002 0.000 0.195 110 E C 1.835 178.365 176.600 -0.117 0.000 0.992 110 E CA 1.783 58.081 56.400 -0.169 0.000 0.804 110 E CB -0.605 29.066 29.700 -0.048 0.000 0.741 110 E HN 0.305 nan 8.360 nan 0.000 0.458 111 N N -0.286 118.421 118.700 0.011 0.000 2.453 111 N HA -0.088 4.653 4.740 0.002 0.000 0.183 111 N C 1.623 177.213 175.510 0.133 0.000 1.041 111 N CA 0.858 53.935 53.050 0.045 0.000 0.900 111 N CB -0.039 38.532 38.487 0.140 0.000 0.961 111 N HN 0.089 nan 8.380 nan 0.000 0.443 112 V N 2.121 122.121 119.914 0.143 0.000 2.250 112 V HA -0.301 3.820 4.120 0.002 0.000 0.250 112 V C 2.411 178.553 176.094 0.080 0.000 1.060 112 V CA 2.346 64.740 62.300 0.156 0.000 1.030 112 V CB -0.401 31.376 31.823 -0.077 0.000 0.643 112 V HN 0.497 nan 8.190 nan 0.000 0.445 113 R N 0.660 121.114 120.500 -0.077 0.000 2.173 113 R HA 0.244 4.585 4.340 0.002 0.000 0.208 113 R C 2.101 178.414 176.300 0.021 0.000 1.035 113 R CA 1.107 57.200 56.100 -0.012 0.000 1.004 113 R CB -0.481 29.731 30.300 -0.147 0.000 0.917 113 R HN 0.360 nan 8.270 nan 0.000 0.462 114 A N 1.109 123.892 122.820 -0.061 0.000 2.016 114 A HA -0.010 4.311 4.320 0.002 0.000 0.217 114 A C 1.974 179.470 177.584 -0.148 0.000 1.162 114 A CA 1.235 53.219 52.037 -0.088 0.000 0.662 114 A CB -0.068 18.874 19.000 -0.098 0.000 0.812 114 A HN 0.374 nan 8.150 nan 0.000 0.450 115 K N -2.512 117.749 120.400 -0.232 0.000 2.418 115 K HA 0.073 4.394 4.320 0.002 0.000 0.208 115 K C 1.667 178.002 176.600 -0.441 0.000 1.261 115 K CA 0.108 56.120 56.287 -0.459 0.000 0.874 115 K CB -0.165 31.858 32.500 -0.794 0.000 1.451 115 K HN 0.432 nan 8.250 nan 0.000 0.466 116 W N 0.442 121.764 121.300 0.037 0.000 2.407 116 W HA -0.113 4.548 4.660 0.001 0.000 0.305 116 W C 2.199 178.734 176.519 0.027 0.000 1.196 116 W CA 0.930 58.297 57.345 0.038 0.000 1.311 116 W CB -0.561 28.941 29.460 0.071 0.000 1.135 116 W HN 0.225 nan 8.180 nan 0.000 0.514 117 Y N 2.002 122.376 120.300 0.123 0.000 2.128 117 Y HA -0.159 4.392 4.550 0.001 0.000 0.284 117 Y C -0.837 175.053 175.900 -0.017 0.000 1.154 117 Y CA 1.482 59.600 58.100 0.029 0.000 1.149 117 Y CB -2.003 36.457 38.460 0.000 0.000 0.976 117 Y HN -0.192 nan 8.280 nan 0.000 0.505 118 P HA -0.148 nan 4.420 nan 0.000 0.216 118 P C 1.251 178.432 177.300 -0.199 0.000 1.153 118 P CA 2.381 65.248 63.100 -0.388 0.000 0.848 118 P CB -0.051 31.494 31.700 -0.258 0.000 0.787 119 E N -0.638 119.504 120.200 -0.097 0.000 2.077 119 E HA -0.109 4.242 4.350 0.002 0.000 0.193 119 E C 1.979 178.604 176.600 0.041 0.000 0.989 119 E CA 0.983 57.395 56.400 0.020 0.000 0.800 119 E CB -0.516 29.206 29.700 0.038 0.000 0.746 119 E HN 0.020 nan 8.360 nan 0.000 0.452 120 V N 1.310 121.174 119.914 -0.083 0.000 2.295 120 V HA -0.239 3.882 4.120 0.002 0.000 0.246 120 V C 2.299 178.274 176.094 -0.199 0.000 1.049 120 V CA 1.557 63.666 62.300 -0.317 0.000 1.024 120 V CB -0.391 31.106 31.823 -0.544 0.000 0.648 120 V HN 0.192 nan 8.190 nan 0.000 0.447 121 R N -0.879 119.515 120.500 -0.178 0.000 2.148 121 R HA -0.107 4.234 4.340 0.002 0.000 0.223 121 R C 2.176 178.439 176.300 -0.060 0.000 1.088 121 R CA 1.400 57.416 56.100 -0.140 0.000 0.985 121 R CB -0.873 29.260 30.300 -0.278 0.000 0.880 121 R HN 0.761 nan 8.270 nan 0.000 0.451 122 H N -0.305 118.645 119.070 -0.200 0.000 2.290 122 H HA -0.144 4.413 4.556 0.002 0.000 0.298 122 H C 1.680 176.851 175.328 -0.261 0.000 1.087 122 H CA 1.555 57.454 56.048 -0.248 0.000 1.291 122 H CB 0.198 29.766 29.762 -0.324 0.000 1.369 122 H HN 0.275 nan 8.280 nan 0.000 0.492 123 H N -1.130 117.910 119.070 -0.050 0.000 2.436 123 H HA 0.067 4.624 4.556 0.002 0.000 0.294 123 H C 0.314 175.645 175.328 0.004 0.000 1.048 123 H CA 0.983 56.971 56.048 -0.099 0.000 1.353 123 H CB 0.216 29.913 29.762 -0.108 0.000 1.414 123 H HN 0.259 nan 8.280 nan 0.000 0.536 124 C N 2.489 121.852 119.300 0.106 0.000 2.949 124 C HA 0.172 4.633 4.460 0.002 0.000 0.306 124 C C -1.392 173.645 174.990 0.078 0.000 1.045 124 C CA -1.153 57.941 59.018 0.127 0.000 1.414 124 C CB 1.927 29.818 27.740 0.253 0.000 1.854 124 C HN 0.258 nan 8.230 nan 0.000 0.487 125 P HA -0.064 nan 4.420 nan 0.000 0.221 125 P C 0.803 178.143 177.300 0.067 0.000 1.150 125 P CA 1.570 64.696 63.100 0.043 0.000 0.800 125 P CB 0.386 32.104 31.700 0.030 0.000 0.787 126 N N -1.727 117.024 118.700 0.086 0.000 2.273 126 N HA 0.033 4.774 4.740 0.002 0.000 0.192 126 N C 0.225 175.806 175.510 0.118 0.000 1.132 126 N CA 0.367 53.470 53.050 0.088 0.000 0.887 126 N CB -0.141 38.388 38.487 0.070 0.000 1.048 126 N HN 0.042 nan 8.380 nan 0.000 0.490 127 T N 4.473 119.125 114.554 0.164 0.000 2.902 127 T HA 0.107 4.458 4.350 0.002 0.000 0.301 127 T C -2.330 172.505 174.700 0.225 0.000 1.012 127 T CA -0.579 61.650 62.100 0.215 0.000 1.151 127 T CB 0.995 70.085 68.868 0.369 0.000 0.946 127 T HN 0.113 nan 8.240 nan 0.000 0.542 128 P HA 0.287 nan 4.420 nan 0.000 0.269 128 P C -0.575 176.855 177.300 0.218 0.000 1.209 128 P CA -0.156 63.039 63.100 0.159 0.000 0.776 128 P CB 0.561 32.325 31.700 0.107 0.000 0.876 129 I N 3.128 123.811 120.570 0.189 0.000 2.433 129 I HA 0.326 4.497 4.170 0.002 0.000 0.292 129 I C 0.170 176.369 176.117 0.136 0.000 1.001 129 I CA -0.965 60.456 61.300 0.202 0.000 1.119 129 I CB 1.556 39.668 38.000 0.187 0.000 1.289 129 I HN 0.062 nan 8.210 nan 0.000 0.438 130 I N 6.549 127.190 120.570 0.118 0.000 2.321 130 I HA 0.261 4.432 4.170 0.002 0.000 0.291 130 I C -0.281 175.899 176.117 0.105 0.000 0.998 130 I CA -0.703 60.641 61.300 0.074 0.000 1.227 130 I CB 1.409 39.407 38.000 -0.004 0.000 1.368 130 I HN 0.336 nan 8.210 nan 0.000 0.466 131 L N 8.602 129.923 121.223 0.163 0.000 2.290 131 L HA 0.431 4.772 4.340 0.002 0.000 0.284 131 L C -0.476 176.539 176.870 0.242 0.000 1.078 131 L CA 0.030 55.033 54.840 0.273 0.000 0.815 131 L CB 1.167 43.451 42.059 0.375 0.000 1.162 131 L HN 0.307 nan 8.230 nan 0.000 0.435 132 V N 5.068 125.074 119.914 0.153 0.000 2.407 132 V HA 0.610 4.731 4.120 0.002 0.000 0.291 132 V C 0.574 176.518 176.094 -0.250 0.000 1.018 132 V CA -0.510 61.742 62.300 -0.080 0.000 0.842 132 V CB 1.300 33.032 31.823 -0.153 0.000 0.996 132 V HN 0.908 nan 8.190 nan 0.000 0.426 133 G N 2.889 111.435 108.800 -0.424 0.000 2.325 133 G HA2 0.565 4.526 3.960 0.002 0.000 0.298 133 G HA3 0.565 4.526 3.960 0.002 0.000 0.298 133 G C 0.141 174.754 174.900 -0.478 0.000 1.134 133 G CA -0.065 44.520 45.100 -0.858 0.000 0.876 133 G HN 0.760 nan 8.290 nan 0.000 0.452 134 T N -0.707 113.584 114.554 -0.438 0.000 2.936 134 T HA 0.519 4.870 4.350 0.002 0.000 0.282 134 T C 0.278 174.889 174.700 -0.147 0.000 1.003 134 T CA -0.769 61.201 62.100 -0.216 0.000 1.005 134 T CB 1.354 70.134 68.868 -0.146 0.000 1.097 134 T HN 0.683 nan 8.240 nan 0.000 0.532 135 K N -0.015 120.336 120.400 -0.082 0.000 3.125 135 K HA -0.144 4.177 4.320 0.002 0.000 0.268 135 K C 0.622 177.185 176.600 -0.062 0.000 1.078 135 K CA 0.419 56.673 56.287 -0.055 0.000 0.775 135 K CB -1.779 30.703 32.500 -0.029 0.000 1.253 135 K HN 0.517 nan 8.250 nan 0.000 0.486 136 L N 2.043 123.223 121.223 -0.072 0.000 2.187 136 L HA -0.191 4.150 4.340 0.002 0.000 0.213 136 L C 2.243 179.085 176.870 -0.048 0.000 1.100 136 L CA 2.540 57.345 54.840 -0.058 0.000 0.765 136 L CB -0.327 41.695 42.059 -0.062 0.000 0.904 136 L HN 0.433 nan 8.230 nan 0.000 0.437 137 D N -0.709 119.656 120.400 -0.058 0.000 2.221 137 D HA -0.267 4.374 4.640 0.002 0.000 0.204 137 D C 1.900 178.172 176.300 -0.047 0.000 0.982 137 D CA 1.528 55.492 54.000 -0.060 0.000 0.857 137 D CB -0.434 40.313 40.800 -0.088 0.000 0.934 137 D HN 0.494 nan 8.370 nan 0.000 0.475 138 L N -0.253 120.946 121.223 -0.040 0.000 2.509 138 L HA 0.146 4.487 4.340 0.002 0.000 0.222 138 L C 2.785 179.647 176.870 -0.014 0.000 1.123 138 L CA -0.100 54.724 54.840 -0.025 0.000 0.856 138 L CB -0.245 41.804 42.059 -0.018 0.000 0.985 138 L HN -0.064 nan 8.230 nan 0.000 0.456 139 R N 0.678 121.169 120.500 -0.014 0.000 2.120 139 R HA -0.141 4.200 4.340 0.002 0.000 0.234 139 R C 0.888 177.186 176.300 -0.003 0.000 1.123 139 R CA 1.501 57.599 56.100 -0.004 0.000 0.975 139 R CB 0.115 30.416 30.300 0.002 0.000 0.866 139 R HN 0.310 nan 8.270 nan 0.000 0.446 140 D N 0.023 120.418 120.400 -0.009 0.000 2.368 140 D HA -0.014 4.627 4.640 0.002 0.000 0.218 140 D C -0.706 175.587 176.300 -0.011 0.000 1.112 140 D CA 0.057 54.051 54.000 -0.008 0.000 0.834 140 D CB 0.192 40.985 40.800 -0.011 0.000 0.953 140 D HN 0.253 nan 8.370 nan 0.000 0.505 141 D N 1.292 121.685 120.400 -0.012 0.000 2.343 141 D HA 0.004 4.645 4.640 0.002 0.000 0.255 141 D C 1.365 177.661 176.300 -0.006 0.000 1.187 141 D CA -0.158 53.834 54.000 -0.012 0.000 0.875 141 D CB 1.311 42.102 40.800 -0.016 0.000 1.136 141 D HN -0.205 nan 8.370 nan 0.000 0.469 142 K N 2.912 123.308 120.400 -0.006 0.000 2.057 142 K HA -0.152 4.169 4.320 0.002 0.000 0.206 142 K C 0.841 177.441 176.600 0.000 0.000 1.050 142 K CA 1.255 57.540 56.287 -0.003 0.000 0.935 142 K CB 0.179 32.677 32.500 -0.003 0.000 0.715 142 K HN 0.474 nan 8.250 nan 0.000 0.439 143 D N -0.031 120.368 120.400 -0.000 0.000 2.144 143 D HA -0.119 4.522 4.640 0.002 0.000 0.199 143 D C 1.775 178.078 176.300 0.006 0.000 0.984 143 D CA 1.504 55.505 54.000 0.003 0.000 0.834 143 D CB -0.302 40.499 40.800 0.002 0.000 0.955 143 D HN 0.290 nan 8.370 nan 0.000 0.465 144 T N 1.138 115.695 114.554 0.005 0.000 2.777 144 T HA -0.031 4.320 4.350 0.002 0.000 0.266 144 T C 2.277 176.984 174.700 0.011 0.000 1.040 144 T CA 0.380 62.486 62.100 0.009 0.000 1.141 144 T CB -0.107 68.765 68.868 0.006 0.000 0.868 144 T HN 0.130 nan 8.240 nan 0.000 0.444 145 I N 0.862 121.436 120.570 0.008 0.000 2.208 145 I HA -0.172 3.999 4.170 0.002 0.000 0.245 145 I C 2.747 178.870 176.117 0.010 0.000 1.097 145 I CA 1.232 62.537 61.300 0.009 0.000 1.363 145 I CB -0.247 37.757 38.000 0.006 0.000 1.051 145 I HN 0.150 nan 8.210 nan 0.000 0.413 146 E N 1.319 121.524 120.200 0.009 0.000 2.051 146 E HA -0.216 4.135 4.350 0.002 0.000 0.192 146 E C 2.094 178.702 176.600 0.012 0.000 0.991 146 E CA 1.585 57.991 56.400 0.009 0.000 0.799 146 E CB -0.044 29.661 29.700 0.007 0.000 0.748 146 E HN 0.226 nan 8.360 nan 0.000 0.449 147 K N -0.225 120.184 120.400 0.014 0.000 2.032 147 K HA -0.113 4.208 4.320 0.002 0.000 0.209 147 K C 2.235 178.847 176.600 0.020 0.000 1.048 147 K CA 1.394 57.691 56.287 0.017 0.000 0.927 147 K CB -0.268 32.243 32.500 0.019 0.000 0.712 147 K HN 0.143 nan 8.250 nan 0.000 0.441 148 L N 1.096 122.332 121.223 0.021 0.000 2.013 148 L HA -0.271 4.070 4.340 0.002 0.000 0.212 148 L C 2.385 179.268 176.870 0.021 0.000 1.073 148 L CA 1.474 56.328 54.840 0.024 0.000 0.753 148 L CB -0.480 41.594 42.059 0.024 0.000 0.890 148 L HN 0.195 nan 8.230 nan 0.000 0.432 149 K N 0.227 120.637 120.400 0.017 0.000 2.113 149 K HA -0.243 4.078 4.320 0.002 0.000 0.208 149 K C 1.865 178.474 176.600 0.015 0.000 1.047 149 K CA 1.802 58.098 56.287 0.014 0.000 0.928 149 K CB -0.209 32.298 32.500 0.012 0.000 0.716 149 K HN 0.460 nan 8.250 nan 0.000 0.446 150 E N 0.308 120.517 120.200 0.015 0.000 2.333 150 E HA -0.137 4.214 4.350 0.002 0.000 0.198 150 E C 0.679 177.289 176.600 0.017 0.000 1.007 150 E CA 0.895 57.304 56.400 0.015 0.000 0.845 150 E CB 0.118 29.828 29.700 0.015 0.000 0.766 150 E HN 0.174 nan 8.360 nan 0.000 0.507 151 K N 0.419 120.830 120.400 0.020 0.000 2.618 151 K HA 0.116 4.437 4.320 0.002 0.000 0.207 151 K C -0.538 176.076 176.600 0.022 0.000 1.058 151 K CA -0.194 56.106 56.287 0.022 0.000 1.086 151 K CB 0.774 33.289 32.500 0.026 0.000 0.827 151 K HN -0.172 nan 8.250 nan 0.000 0.481 152 K N 0.262 120.674 120.400 0.019 0.000 2.975 152 K HA -0.206 4.115 4.320 0.002 0.000 0.257 152 K C -0.376 176.237 176.600 0.021 0.000 1.005 152 K CA 0.689 56.987 56.287 0.018 0.000 0.738 152 K CB -1.461 31.049 32.500 0.016 0.000 1.236 152 K HN 0.143 nan 8.250 nan 0.000 0.483 153 L N -0.671 120.566 121.223 0.024 0.000 2.334 153 L HA 0.607 4.948 4.340 0.002 0.000 0.270 153 L C 0.796 177.680 176.870 0.022 0.000 1.018 153 L CA -0.250 54.607 54.840 0.027 0.000 0.811 153 L CB 1.749 43.829 42.059 0.035 0.000 1.271 153 L HN 0.139 nan 8.230 nan 0.000 0.443 154 T N 1.517 116.083 114.554 0.020 0.000 2.896 154 T HA 0.677 5.028 4.350 0.002 0.000 0.297 154 T C -2.715 171.989 174.700 0.007 0.000 1.108 154 T CA -1.441 60.666 62.100 0.012 0.000 1.004 154 T CB 1.937 70.810 68.868 0.008 0.000 1.159 154 T HN 0.271 nan 8.240 nan 0.000 0.499 155 P HA 0.273 nan 4.420 nan 0.000 0.269 155 P C -0.423 176.856 177.300 -0.035 0.000 1.215 155 P CA -0.597 62.502 63.100 -0.001 0.000 0.780 155 P CB 0.237 31.942 31.700 0.007 0.000 0.898 156 I N 1.417 121.945 120.570 -0.070 0.000 2.556 156 I HA 0.073 4.244 4.170 0.002 0.000 0.284 156 I C 1.313 177.380 176.117 -0.083 0.000 1.114 156 I CA 0.168 61.350 61.300 -0.196 0.000 1.418 156 I CB -0.417 37.339 38.000 -0.406 0.000 1.394 156 I HN 0.405 nan 8.210 nan 0.000 0.552 157 T N 2.995 117.498 114.554 -0.084 0.000 2.874 157 T HA 0.197 4.548 4.350 0.002 0.000 0.281 157 T C 1.100 175.842 174.700 0.070 0.000 0.994 157 T CA -0.327 61.785 62.100 0.020 0.000 1.015 157 T CB 1.046 69.929 68.868 0.025 0.000 1.028 157 T HN 0.531 nan 8.240 nan 0.000 0.523 158 Y N 2.577 122.925 120.300 0.079 0.000 2.128 158 Y HA 0.038 4.589 4.550 0.001 0.000 0.284 158 Y C -0.968 174.987 175.900 0.091 0.000 1.154 158 Y CA 1.586 59.792 58.100 0.177 0.000 1.149 158 Y CB -1.500 37.051 38.460 0.152 0.000 0.976 158 Y HN 0.519 nan 8.280 nan 0.000 0.505 159 P HA -0.167 nan 4.420 nan 0.000 0.218 159 P C 1.171 178.395 177.300 -0.128 0.000 1.149 159 P CA 2.083 65.170 63.100 -0.022 0.000 0.817 159 P CB -0.097 31.640 31.700 0.061 0.000 0.785 160 Q N -0.803 118.929 119.800 -0.112 0.000 2.050 160 Q HA -0.092 4.249 4.340 0.002 0.000 0.202 160 Q C 2.441 178.342 176.000 -0.165 0.000 0.980 160 Q CA 1.724 57.464 55.803 -0.105 0.000 0.840 160 Q CB -1.109 27.549 28.738 -0.132 0.000 0.898 160 Q HN 0.260 nan 8.270 nan 0.000 0.424 161 G N 0.961 109.516 108.800 -0.407 0.000 2.418 161 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 161 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 161 G C 1.367 175.543 174.900 -1.205 0.000 1.158 161 G CA 0.633 45.231 45.100 -0.836 0.000 0.771 161 G HN 0.228 nan 8.290 nan 0.000 0.545 162 L N 1.284 121.927 121.223 -0.967 0.000 2.093 162 L HA 0.213 4.554 4.340 0.002 0.000 0.208 162 L C 3.033 179.719 176.870 -0.305 0.000 1.085 162 L CA 1.996 56.490 54.840 -0.578 0.000 0.755 162 L CB -0.679 41.158 42.059 -0.369 0.000 0.904 162 L HN 0.227 nan 8.230 nan 0.000 0.435 163 A N -0.897 121.780 122.820 -0.238 0.000 1.933 163 A HA -0.249 4.072 4.320 0.002 0.000 0.218 163 A C 2.313 179.798 177.584 -0.165 0.000 1.175 163 A CA 2.053 54.003 52.037 -0.145 0.000 0.628 163 A CB -0.662 18.284 19.000 -0.091 0.000 0.814 163 A HN 0.532 nan 8.150 nan 0.000 0.444 164 M N 0.175 119.663 119.600 -0.187 0.000 2.229 164 M HA 0.038 4.519 4.480 0.002 0.000 0.264 164 M C 2.066 178.228 176.300 -0.231 0.000 1.063 164 M CA 1.604 56.755 55.300 -0.248 0.000 1.114 164 M CB -0.503 31.897 32.600 -0.334 0.000 1.387 164 M HN 0.353 nan 8.290 nan 0.000 0.420 165 A N -0.055 122.644 122.820 -0.202 0.000 1.902 165 A HA -0.226 4.095 4.320 0.002 0.000 0.217 165 A C 2.248 179.763 177.584 -0.116 0.000 1.181 165 A CA 2.105 54.076 52.037 -0.111 0.000 0.623 165 A CB -0.808 18.171 19.000 -0.035 0.000 0.818 165 A HN 0.618 nan 8.150 nan 0.000 0.443 166 K N -0.452 119.875 120.400 -0.121 0.000 2.097 166 K HA -0.185 4.136 4.320 0.002 0.000 0.205 166 K C 1.960 178.473 176.600 -0.146 0.000 1.050 166 K CA 1.594 57.819 56.287 -0.103 0.000 0.938 166 K CB -0.094 32.359 32.500 -0.078 0.000 0.718 166 K HN 0.405 nan 8.250 nan 0.000 0.442 167 E N 1.088 121.175 120.200 -0.190 0.000 2.204 167 E HA -0.151 4.200 4.350 0.002 0.000 0.194 167 E C 1.564 177.927 176.600 -0.396 0.000 0.989 167 E CA 1.379 57.638 56.400 -0.236 0.000 0.824 167 E CB -0.135 29.422 29.700 -0.238 0.000 0.756 167 E HN 0.617 nan 8.360 nan 0.000 0.477 168 I N -4.418 115.864 120.570 -0.480 0.000 3.956 168 I HA 0.457 4.628 4.170 0.002 0.000 0.333 168 I C 1.235 177.082 176.117 -0.450 0.000 1.302 168 I CA 0.348 61.130 61.300 -0.862 0.000 1.122 168 I CB 0.223 37.766 38.000 -0.763 0.000 1.013 168 I HN 0.114 nan 8.210 nan 0.000 0.405 169 G N 2.019 110.685 108.800 -0.224 0.000 2.249 169 G HA2 -0.260 3.701 3.960 0.002 0.000 0.273 169 G HA3 -0.260 3.701 3.960 0.002 0.000 0.273 169 G C 0.457 175.350 174.900 -0.011 0.000 1.036 169 G CA 0.171 45.227 45.100 -0.073 0.000 0.824 169 G HN 0.985 nan 8.290 nan 0.000 0.504 170 A N -0.597 122.212 122.820 -0.018 0.000 2.498 170 A HA 0.573 4.894 4.320 0.002 0.000 0.239 170 A C 1.807 179.421 177.584 0.050 0.000 1.068 170 A CA 0.664 52.727 52.037 0.042 0.000 0.766 170 A CB 0.630 19.668 19.000 0.064 0.000 1.003 170 A HN 1.685 nan 8.150 nan 0.000 0.497 171 V N -1.142 118.811 119.914 0.066 0.000 3.041 171 V HA 0.263 4.384 4.120 0.002 0.000 0.260 171 V C 0.589 176.721 176.094 0.062 0.000 1.105 171 V CA 1.750 64.085 62.300 0.058 0.000 1.125 171 V CB -1.051 30.806 31.823 0.057 0.000 0.730 171 V HN 0.782 nan 8.190 nan 0.000 0.479 172 K N -0.784 119.662 120.400 0.076 0.000 2.551 172 K HA 0.510 4.831 4.320 0.002 0.000 0.269 172 K C -1.926 174.763 176.600 0.147 0.000 0.949 172 K CA -0.707 55.634 56.287 0.089 0.000 0.849 172 K CB 2.043 34.571 32.500 0.046 0.000 1.411 172 K HN 0.165 nan 8.250 nan 0.000 0.432 173 Y N 3.710 124.023 120.300 0.022 0.000 2.350 173 Y HA 0.705 5.256 4.550 0.001 0.000 0.338 173 Y C -1.778 174.148 175.900 0.043 0.000 0.961 173 Y CA -0.914 57.199 58.100 0.020 0.000 1.100 173 Y CB 0.936 39.375 38.460 -0.036 0.000 1.179 173 Y HN 0.493 nan 8.280 nan 0.000 0.454 174 L N 5.510 126.367 121.223 -0.611 0.000 2.409 174 L HA 0.550 4.891 4.340 0.002 0.000 0.262 174 L C -1.049 175.448 176.870 -0.623 0.000 0.992 174 L CA -0.867 53.678 54.840 -0.491 0.000 0.817 174 L CB 2.768 44.670 42.059 -0.261 0.000 1.350 174 L HN 0.593 nan 8.230 nan 0.000 0.411 175 E N 1.292 121.244 120.200 -0.412 0.000 2.212 175 E HA 0.657 5.008 4.350 0.002 0.000 0.268 175 E C -1.257 175.233 176.600 -0.184 0.000 0.902 175 E CA -0.655 55.570 56.400 -0.292 0.000 0.779 175 E CB 2.566 32.169 29.700 -0.161 0.000 1.172 175 E HN 0.669 nan 8.360 nan 0.000 0.409 176 C N -0.297 118.906 119.300 -0.163 0.000 3.288 176 C HA 0.779 5.240 4.460 0.002 0.000 0.318 176 C C -0.631 174.310 174.990 -0.082 0.000 1.356 176 C CA -0.914 58.041 59.018 -0.106 0.000 1.359 176 C CB 1.367 29.047 27.740 -0.099 0.000 1.688 176 C HN 0.599 nan 8.230 nan 0.000 0.467 177 S N 0.115 115.785 115.700 -0.049 0.000 2.552 177 S HA 0.633 5.104 4.470 0.002 0.000 0.314 177 S C 0.851 175.456 174.600 0.007 0.000 1.099 177 S CA 0.274 58.450 58.200 -0.040 0.000 1.070 177 S CB 1.313 64.476 63.200 -0.062 0.000 0.998 177 S HN 1.832 nan 8.310 nan 0.000 0.474 178 A N 4.664 127.521 122.820 0.063 0.000 1.972 178 A HA -0.018 4.303 4.320 0.002 0.000 0.219 178 A C 1.853 179.543 177.584 0.176 0.000 1.169 178 A CA 1.390 53.537 52.037 0.184 0.000 0.635 178 A CB -0.585 18.599 19.000 0.306 0.000 0.810 178 A HN 0.819 nan 8.150 nan 0.000 0.446 179 L N 0.174 121.309 121.223 -0.146 0.000 2.044 179 L HA -0.067 4.274 4.340 0.002 0.000 0.205 179 L C 2.515 179.235 176.870 -0.250 0.000 1.075 179 L CA 2.885 57.363 54.840 -0.603 0.000 0.747 179 L CB -0.686 40.919 42.059 -0.757 0.000 0.903 179 L HN 0.499 nan 8.230 nan 0.000 0.435 180 T N -4.866 109.603 114.554 -0.140 0.000 3.044 180 T HA 0.089 4.440 4.350 0.002 0.000 0.250 180 T C 0.990 175.673 174.700 -0.029 0.000 1.081 180 T CA 0.466 62.517 62.100 -0.082 0.000 1.040 180 T CB 0.034 68.858 68.868 -0.074 0.000 0.962 180 T HN 0.533 nan 8.240 nan 0.000 0.506 181 Q N -0.452 119.346 119.800 -0.002 0.000 2.324 181 Q HA -0.197 4.144 4.340 0.002 0.000 0.200 181 Q C 0.397 176.410 176.000 0.022 0.000 0.645 181 Q CA 0.681 56.505 55.803 0.036 0.000 1.377 181 Q CB -1.524 27.243 28.738 0.048 0.000 1.486 181 Q HN 0.676 nan 8.270 nan 0.000 0.796 182 R N 0.670 121.166 120.500 -0.007 0.000 2.484 182 R HA 0.200 4.541 4.340 0.002 0.000 0.293 182 R C 1.296 177.584 176.300 -0.020 0.000 1.023 182 R CA 1.555 57.645 56.100 -0.016 0.000 1.037 182 R CB -0.047 30.234 30.300 -0.031 0.000 0.951 182 R HN 0.401 nan 8.270 nan 0.000 0.418 183 G N 3.584 112.373 108.800 -0.018 0.000 2.189 183 G HA2 -0.325 3.636 3.960 0.002 0.000 0.267 183 G HA3 -0.325 3.636 3.960 0.002 0.000 0.267 183 G C 0.424 175.307 174.900 -0.029 0.000 0.975 183 G CA 0.395 45.473 45.100 -0.037 0.000 0.644 183 G HN 0.591 nan 8.290 nan 0.000 0.537 184 L N 0.447 121.687 121.223 0.029 0.000 2.044 184 L HA 0.293 4.634 4.340 0.002 0.000 0.205 184 L C 2.650 179.610 176.870 0.150 0.000 1.075 184 L CA 2.862 57.756 54.840 0.090 0.000 0.747 184 L CB -0.474 41.683 42.059 0.164 0.000 0.903 184 L HN 0.317 nan 8.230 nan 0.000 0.435 185 K N -1.293 119.223 120.400 0.193 0.000 2.147 185 K HA -0.106 4.215 4.320 0.002 0.000 0.205 185 K C 1.835 178.504 176.600 0.115 0.000 1.049 185 K CA 1.661 58.106 56.287 0.263 0.000 0.936 185 K CB -0.359 32.287 32.500 0.243 0.000 0.722 185 K HN 0.370 nan 8.250 nan 0.000 0.446 186 T N 1.197 115.766 114.554 0.025 0.000 2.833 186 T HA -0.094 4.257 4.350 0.002 0.000 0.269 186 T C 2.014 176.640 174.700 -0.124 0.000 1.054 186 T CA 0.916 62.998 62.100 -0.031 0.000 1.135 186 T CB -0.163 68.680 68.868 -0.041 0.000 0.869 186 T HN -0.050 nan 8.240 nan 0.000 0.466 187 V N 0.962 120.726 119.914 -0.250 0.000 2.282 187 V HA -0.189 3.932 4.120 0.002 0.000 0.249 187 V C 2.067 177.802 176.094 -0.599 0.000 1.057 187 V CA 1.845 63.846 62.300 -0.498 0.000 1.032 187 V CB -0.716 30.640 31.823 -0.778 0.000 0.645 187 V HN 0.463 nan 8.190 nan 0.000 0.447 188 F N -0.119 119.664 119.950 -0.278 0.000 2.234 188 F HA -0.026 4.502 4.527 0.001 0.000 0.296 188 F C 2.270 178.005 175.800 -0.108 0.000 1.089 188 F CA 1.089 58.918 58.000 -0.284 0.000 1.343 188 F CB -0.648 37.935 39.000 -0.695 0.000 1.040 188 F HN 0.153 nan 8.300 nan 0.000 0.498 189 D N 0.330 120.775 120.400 0.074 0.000 2.117 189 D HA -0.139 4.502 4.640 0.002 0.000 0.197 189 D C 2.103 178.417 176.300 0.024 0.000 0.987 189 D CA 1.171 55.212 54.000 0.068 0.000 0.829 189 D CB -0.236 40.600 40.800 0.061 0.000 0.961 189 D HN 0.229 nan 8.370 nan 0.000 0.460 190 E N 0.469 120.654 120.200 -0.024 0.000 2.158 190 E HA -0.003 4.348 4.350 0.002 0.000 0.191 190 E C 2.096 178.683 176.600 -0.021 0.000 0.982 190 E CA 0.529 56.915 56.400 -0.024 0.000 0.823 190 E CB -0.198 29.475 29.700 -0.045 0.000 0.766 190 E HN 0.183 nan 8.360 nan 0.000 0.468 191 A N 1.369 124.158 122.820 -0.052 0.000 1.908 191 A HA -0.175 4.146 4.320 0.002 0.000 0.218 191 A C 2.318 179.917 177.584 0.026 0.000 1.181 191 A CA 1.222 53.247 52.037 -0.021 0.000 0.627 191 A CB -0.678 18.298 19.000 -0.040 0.000 0.818 191 A HN 0.179 nan 8.150 nan 0.000 0.445 192 I N -1.131 119.467 120.570 0.046 0.000 2.252 192 I HA -0.254 3.917 4.170 0.002 0.000 0.245 192 I C 2.769 178.911 176.117 0.042 0.000 1.102 192 I CA 1.374 62.707 61.300 0.056 0.000 1.385 192 I CB -0.306 37.739 38.000 0.075 0.000 1.064 192 I HN 0.280 nan 8.210 nan 0.000 0.414 193 R N 0.652 121.173 120.500 0.035 0.000 2.120 193 R HA -0.113 4.228 4.340 0.002 0.000 0.234 193 R C 2.385 178.704 176.300 0.031 0.000 1.123 193 R CA 1.338 57.456 56.100 0.031 0.000 0.975 193 R CB -0.425 29.891 30.300 0.027 0.000 0.866 193 R HN 0.357 nan 8.270 nan 0.000 0.446 194 A N 0.441 123.280 122.820 0.031 0.000 2.019 194 A HA -0.090 4.231 4.320 0.002 0.000 0.219 194 A C 2.172 179.780 177.584 0.040 0.000 1.164 194 A CA 1.233 53.292 52.037 0.037 0.000 0.644 194 A CB -0.136 18.888 19.000 0.041 0.000 0.805 194 A HN 0.123 nan 8.150 nan 0.000 0.449 195 V N -0.558 119.378 119.914 0.037 0.000 2.500 195 V HA -0.077 4.044 4.120 0.002 0.000 0.243 195 V C 2.339 178.453 176.094 0.033 0.000 1.039 195 V CA 1.315 63.636 62.300 0.036 0.000 1.053 195 V CB -0.616 31.228 31.823 0.034 0.000 0.695 195 V HN 0.530 nan 8.190 nan 0.000 0.463 196 L N -0.908 120.335 121.223 0.033 0.000 2.291 196 L HA -0.005 4.336 4.340 0.002 0.000 0.214 196 L C 0.774 177.661 176.870 0.028 0.000 1.120 196 L CA 0.648 55.506 54.840 0.030 0.000 0.799 196 L CB -0.118 41.960 42.059 0.031 0.000 0.925 196 L HN 0.346 nan 8.230 nan 0.000 0.446 197 C N 0.931 120.248 119.300 0.029 0.000 3.328 197 C HA 0.361 4.822 4.460 0.002 0.000 0.230 197 C C -2.117 172.891 174.990 0.030 0.000 1.232 197 C CA -1.336 57.698 59.018 0.028 0.000 1.431 197 C CB 0.108 27.864 27.740 0.027 0.000 1.818 197 C HN 0.130 nan 8.230 nan 0.000 0.484 198 P HA 0.531 nan 4.420 nan 0.000 0.288 198 P C -1.062 176.257 177.300 0.031 0.000 1.267 198 P CA -0.159 62.962 63.100 0.034 0.000 0.815 198 P CB 0.053 31.774 31.700 0.036 0.000 0.989 199 P HA 0.000 nan 4.420 nan 0.000 0.216 199 P CA 0.000 63.117 63.100 0.029 0.000 0.800 199 P CB 0.000 31.718 31.700 0.030 0.000 0.726