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 2b3q_1_B DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGITH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.589 176.600 -0.018 0.000 0.988 3 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 3 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 4 G N 1.937 110.737 108.800 -0.000 0.000 2.479 4 G HA2 -0.245 3.715 3.960 0.001 0.000 0.220 4 G HA3 -0.245 3.715 3.960 0.001 0.000 0.220 4 G C 1.096 176.101 174.900 0.174 0.000 1.115 4 G CA 1.002 46.142 45.100 0.066 0.000 0.757 4 G HN 0.720 nan 8.290 nan 0.000 0.560 5 E N 0.762 121.018 120.200 0.093 0.000 2.038 5 E HA -0.224 4.126 4.350 0.001 0.000 0.195 5 E C 2.425 179.115 176.600 0.150 0.000 1.000 5 E CA 1.561 58.027 56.400 0.110 0.000 0.803 5 E CB -0.066 29.647 29.700 0.021 0.000 0.750 5 E HN 0.628 nan 8.360 nan 0.000 0.448 6 E N 0.720 120.957 120.200 0.063 0.000 2.265 6 E HA -0.185 4.165 4.350 0.001 0.000 0.196 6 E C 1.869 178.470 176.600 0.002 0.000 0.996 6 E CA 1.042 57.460 56.400 0.031 0.000 0.832 6 E CB -0.588 29.104 29.700 -0.013 0.000 0.756 6 E HN 0.364 nan 8.360 nan 0.000 0.491 7 L N -0.740 120.455 121.223 -0.045 0.000 2.456 7 L HA -0.001 4.339 4.340 0.001 0.000 0.224 7 L C 1.051 177.733 176.870 -0.312 0.000 1.148 7 L CA 0.705 55.372 54.840 -0.288 0.000 0.825 7 L CB -0.217 41.501 42.059 -0.568 0.000 0.937 7 L HN 0.146 nan 8.230 nan 0.000 0.450 8 F N -1.796 118.188 119.950 0.056 0.000 2.661 8 F HA 0.037 4.564 4.527 0.001 0.000 0.306 8 F C 2.312 178.186 175.800 0.122 0.000 1.094 8 F CA 0.269 58.340 58.000 0.118 0.000 1.254 8 F CB -0.166 38.870 39.000 0.060 0.000 1.040 8 F HN -0.002 nan 8.300 nan 0.000 0.562 9 T N -2.337 112.343 114.554 0.209 0.000 2.962 9 T HA 0.099 4.450 4.350 0.001 0.000 0.270 9 T C 1.359 176.154 174.700 0.159 0.000 1.088 9 T CA 0.966 63.160 62.100 0.157 0.000 1.127 9 T CB -0.448 68.475 68.868 0.092 0.000 0.883 9 T HN 0.183 nan 8.240 nan 0.000 0.493 10 G N 0.476 109.366 108.800 0.150 0.000 2.702 10 G HA2 0.555 4.515 3.960 0.001 0.000 0.254 10 G HA3 0.555 4.515 3.960 0.001 0.000 0.254 10 G C -0.998 174.010 174.900 0.180 0.000 1.380 10 G CA -0.724 44.460 45.100 0.140 0.000 1.042 10 G HN 0.265 nan 8.290 nan 0.000 0.557 11 V N 0.176 120.170 119.914 0.134 0.000 2.461 11 V HA 0.388 4.508 4.120 0.001 0.000 0.275 11 V C -0.189 175.976 176.094 0.119 0.000 1.047 11 V CA -0.371 62.000 62.300 0.120 0.000 0.955 11 V CB 1.118 32.977 31.823 0.060 0.000 0.988 11 V HN 0.346 nan 8.190 nan 0.000 0.471 12 V N 7.788 127.798 119.914 0.161 0.000 2.409 12 V HA 0.370 4.490 4.120 0.001 0.000 0.291 12 V C -2.365 173.772 176.094 0.071 0.000 1.020 12 V CA -2.121 60.289 62.300 0.184 0.000 0.848 12 V CB 1.927 33.989 31.823 0.399 0.000 0.990 12 V HN 0.735 nan 8.190 nan 0.000 0.430 13 P HA 0.288 nan 4.420 nan 0.000 0.268 13 P C -0.660 176.621 177.300 -0.031 0.000 1.205 13 P CA 0.249 63.338 63.100 -0.018 0.000 0.771 13 P CB 0.562 32.262 31.700 -0.000 0.000 0.858 14 I N 2.782 123.298 120.570 -0.090 0.000 2.603 14 I HA 0.470 4.640 4.170 0.001 0.000 0.300 14 I C -0.586 175.486 176.117 -0.075 0.000 1.017 14 I CA -0.953 60.297 61.300 -0.084 0.000 1.098 14 I CB 1.796 39.700 38.000 -0.160 0.000 1.279 14 I HN 0.090 nan 8.210 nan 0.000 0.437 15 L N 5.820 127.019 121.223 -0.039 0.000 2.438 15 L HA 0.610 4.950 4.340 0.001 0.000 0.270 15 L C -0.942 175.943 176.870 0.025 0.000 0.972 15 L CA -0.482 54.345 54.840 -0.022 0.000 0.831 15 L CB 2.079 44.129 42.059 -0.016 0.000 1.273 15 L HN 0.235 nan 8.230 nan 0.000 0.405 16 V N 3.373 123.324 119.914 0.063 0.000 2.656 16 V HA 0.685 4.805 4.120 0.001 0.000 0.307 16 V C -0.759 175.425 176.094 0.150 0.000 1.051 16 V CA -0.697 61.693 62.300 0.150 0.000 0.893 16 V CB 2.091 34.117 31.823 0.338 0.000 0.999 16 V HN 0.609 nan 8.190 nan 0.000 0.426 17 E N 4.000 124.270 120.200 0.116 0.000 2.241 17 E HA 0.534 4.885 4.350 0.001 0.000 0.263 17 E C -1.456 175.184 176.600 0.066 0.000 0.882 17 E CA -0.400 56.053 56.400 0.089 0.000 0.769 17 E CB 2.941 32.671 29.700 0.050 0.000 1.185 17 E HN 0.658 nan 8.360 nan 0.000 0.415 18 L N 2.866 124.123 121.223 0.057 0.000 2.381 18 L HA 0.488 4.828 4.340 0.001 0.000 0.274 18 L C -1.234 175.570 176.870 -0.109 0.000 0.988 18 L CA -0.555 54.279 54.840 -0.010 0.000 0.824 18 L CB 1.408 43.477 42.059 0.015 0.000 1.263 18 L HN 0.228 nan 8.230 nan 0.000 0.410 19 D N 4.279 124.578 120.400 -0.169 0.000 2.303 19 D HA 0.609 5.250 4.640 0.001 0.000 0.236 19 D C -0.261 175.772 176.300 -0.444 0.000 1.068 19 D CA 0.011 53.848 54.000 -0.271 0.000 0.830 19 D CB 2.242 42.947 40.800 -0.159 0.000 1.109 19 D HN 0.746 nan 8.370 nan 0.000 0.496 20 G N 0.642 108.910 108.800 -0.886 0.000 2.574 20 G HA2 0.480 4.441 3.960 0.001 0.000 0.299 20 G HA3 0.480 4.441 3.960 0.001 0.000 0.299 20 G C -1.496 172.936 174.900 -0.779 0.000 1.298 20 G CA -0.506 43.956 45.100 -1.062 0.000 0.952 20 G HN 0.292 nan 8.290 nan 0.000 0.477 21 D N 0.337 120.600 120.400 -0.229 0.000 2.365 21 D HA 0.329 4.969 4.640 0.001 0.000 0.235 21 D C -1.217 175.178 176.300 0.157 0.000 1.368 21 D CA -0.251 53.777 54.000 0.047 0.000 1.001 21 D CB 1.611 42.411 40.800 -0.000 0.000 1.364 21 D HN 0.205 nan 8.370 nan 0.000 0.577 22 V N 4.430 124.496 119.914 0.253 0.000 2.357 22 V HA 0.348 4.468 4.120 0.001 0.000 0.284 22 V C 0.342 176.558 176.094 0.203 0.000 1.018 22 V CA -0.744 61.648 62.300 0.154 0.000 0.841 22 V CB 1.052 32.820 31.823 -0.092 0.000 0.991 22 V HN 0.660 nan 8.190 nan 0.000 0.437 23 N N 4.271 123.127 118.700 0.258 0.000 2.735 23 N HA -0.212 4.528 4.740 0.001 0.000 0.248 23 N C 1.147 176.847 175.510 0.316 0.000 1.083 23 N CA 1.807 55.026 53.050 0.282 0.000 0.703 23 N CB -1.150 37.496 38.487 0.265 0.000 1.005 23 N HN 1.392 nan 8.380 nan 0.000 0.550 24 G N -1.895 107.031 108.800 0.210 0.000 2.320 24 G HA2 -0.365 3.596 3.960 0.001 0.000 0.242 24 G HA3 -0.365 3.596 3.960 0.001 0.000 0.242 24 G C -0.117 174.832 174.900 0.083 0.000 1.033 24 G CA 0.345 45.504 45.100 0.099 0.000 0.620 24 G HN 0.670 nan 8.290 nan 0.000 0.517 25 H N 2.376 121.484 119.070 0.063 0.000 3.145 25 H HA 0.484 5.040 4.556 0.001 0.000 0.263 25 H C 0.765 176.204 175.328 0.185 0.000 1.057 25 H CA 0.593 56.689 56.048 0.079 0.000 1.477 25 H CB 0.375 30.150 29.762 0.022 0.000 1.529 25 H HN 0.368 nan 8.280 nan 0.000 0.508 26 K N 3.760 124.287 120.400 0.213 0.000 2.174 26 K HA 0.431 4.752 4.320 0.001 0.000 0.275 26 K C -0.636 176.119 176.600 0.259 0.000 1.015 26 K CA -0.536 55.843 56.287 0.154 0.000 0.933 26 K CB 1.054 33.571 32.500 0.028 0.000 1.025 26 K HN 0.490 nan 8.250 nan 0.000 0.463 27 F N -2.419 117.514 119.950 -0.029 0.000 2.713 27 F HA 0.549 5.077 4.527 0.000 0.000 0.311 27 F C -1.174 174.607 175.800 -0.031 0.000 1.141 27 F CA -1.038 56.940 58.000 -0.036 0.000 0.939 27 F CB 1.379 40.335 39.000 -0.073 0.000 1.325 27 F HN 0.226 nan 8.300 nan 0.000 0.453 28 S N 1.023 116.747 115.700 0.041 0.000 2.547 28 S HA 0.751 5.222 4.470 0.001 0.000 0.281 28 S C -1.111 173.575 174.600 0.143 0.000 1.118 28 S CA -0.588 57.602 58.200 -0.017 0.000 0.947 28 S CB 1.827 65.023 63.200 -0.007 0.000 1.053 28 S HN 1.326 nan 8.310 nan 0.000 0.482 29 V N 0.760 120.770 119.914 0.161 0.000 2.769 29 V HA 0.958 5.079 4.120 0.001 0.000 0.312 29 V C -0.515 175.733 176.094 0.256 0.000 1.061 29 V CA -0.351 62.119 62.300 0.283 0.000 0.931 29 V CB 1.993 34.044 31.823 0.380 0.000 1.010 29 V HN 0.704 nan 8.190 nan 0.000 0.433 30 S N 2.076 117.953 115.700 0.295 0.000 2.521 30 S HA 0.932 5.402 4.470 0.001 0.000 0.295 30 S C -0.014 174.736 174.600 0.251 0.000 1.098 30 S CA -0.077 58.257 58.200 0.223 0.000 0.999 30 S CB 1.629 64.908 63.200 0.131 0.000 1.034 30 S HN 1.533 nan 8.310 nan 0.000 0.483 31 G N 1.390 110.289 108.800 0.165 0.000 2.619 31 G HA2 0.763 4.723 3.960 0.001 0.000 0.296 31 G HA3 0.763 4.723 3.960 0.001 0.000 0.296 31 G C -1.666 173.122 174.900 -0.187 0.000 1.334 31 G CA -0.830 44.187 45.100 -0.139 0.000 0.934 31 G HN 0.611 nan 8.290 nan 0.000 0.476 32 E N -0.798 119.216 120.200 -0.309 0.000 2.412 32 E HA 0.839 5.189 4.350 0.001 0.000 0.279 32 E C 0.045 176.485 176.600 -0.267 0.000 0.984 32 E CA -0.334 55.938 56.400 -0.214 0.000 0.788 32 E CB 1.538 31.160 29.700 -0.130 0.000 1.277 32 E HN 1.559 nan 8.360 nan 0.000 0.455 33 G N 0.193 108.868 108.800 -0.209 0.000 2.452 33 G HA2 0.459 4.419 3.960 0.001 0.000 0.224 33 G HA3 0.459 4.419 3.960 0.001 0.000 0.224 33 G C -1.624 173.160 174.900 -0.192 0.000 1.208 33 G CA -0.142 44.830 45.100 -0.213 0.000 0.946 33 G HN 0.969 nan 8.290 nan 0.000 0.481 34 E N -1.266 118.797 120.200 -0.229 0.000 2.413 34 E HA 0.632 4.983 4.350 0.001 0.000 0.277 34 E C -0.508 175.865 176.600 -0.379 0.000 0.958 34 E CA -0.863 55.395 56.400 -0.236 0.000 0.779 34 E CB 1.941 31.557 29.700 -0.139 0.000 1.278 34 E HN 1.281 nan 8.360 nan 0.000 0.456 35 G N 0.336 108.841 108.800 -0.491 0.000 2.542 35 G HA2 0.450 4.410 3.960 0.001 0.000 0.311 35 G HA3 0.450 4.410 3.960 0.001 0.000 0.311 35 G C -1.406 173.435 174.900 -0.097 0.000 1.298 35 G CA -0.467 44.196 45.100 -0.729 0.000 0.973 35 G HN 0.446 nan 8.290 nan 0.000 0.487 36 D N 1.554 121.996 120.400 0.070 0.000 2.513 36 D HA 0.391 5.032 4.640 0.001 0.000 0.295 36 D C 1.430 177.949 176.300 0.365 0.000 1.202 36 D CA -0.061 54.095 54.000 0.259 0.000 0.849 36 D CB 0.983 41.899 40.800 0.194 0.000 1.116 36 D HN 0.370 nan 8.370 nan 0.000 0.502 37 A N 1.080 124.191 122.820 0.486 0.000 2.032 37 A HA -0.202 4.119 4.320 0.001 0.000 0.221 37 A C 2.079 179.803 177.584 0.234 0.000 1.165 37 A CA 1.859 54.118 52.037 0.369 0.000 0.645 37 A CB -0.443 18.745 19.000 0.314 0.000 0.807 37 A HN 0.460 nan 8.150 nan 0.000 0.453 38 T N -1.495 113.187 114.554 0.212 0.000 2.737 38 T HA -0.183 4.167 4.350 0.001 0.000 0.269 38 T C 1.208 175.812 174.700 -0.160 0.000 1.040 38 T CA 1.986 64.090 62.100 0.007 0.000 1.142 38 T CB -0.383 68.459 68.868 -0.043 0.000 0.861 38 T HN 0.687 nan 8.240 nan 0.000 0.456 39 Y N -0.182 120.208 120.300 0.151 0.000 2.467 39 Y HA 0.433 4.983 4.550 0.001 0.000 0.250 39 Y C 1.665 177.691 175.900 0.211 0.000 1.155 39 Y CA -0.467 57.732 58.100 0.164 0.000 1.249 39 Y CB 0.133 38.703 38.460 0.184 0.000 1.146 39 Y HN 0.236 nan 8.280 nan 0.000 0.524 40 G N 1.814 110.793 108.800 0.299 0.000 2.295 40 G HA2 -0.302 3.659 3.960 0.001 0.000 0.287 40 G HA3 -0.302 3.659 3.960 0.001 0.000 0.287 40 G C -0.067 174.974 174.900 0.235 0.000 1.055 40 G CA 0.583 45.833 45.100 0.251 0.000 0.922 40 G HN 0.489 nan 8.290 nan 0.000 0.503 41 K N -0.998 119.485 120.400 0.139 0.000 2.482 41 K HA 0.896 5.217 4.320 0.001 0.000 0.257 41 K C -0.620 175.846 176.600 -0.224 0.000 0.969 41 K CA -1.376 54.806 56.287 -0.175 0.000 0.842 41 K CB 2.090 34.337 32.500 -0.423 0.000 1.359 41 K HN 0.155 nan 8.250 nan 0.000 0.441 42 L N 0.775 121.795 121.223 -0.338 0.000 2.354 42 L HA 0.528 4.868 4.340 0.001 0.000 0.264 42 L C -0.891 175.795 176.870 -0.307 0.000 1.008 42 L CA -0.971 53.676 54.840 -0.321 0.000 0.819 42 L CB 2.750 44.654 42.059 -0.258 0.000 1.339 42 L HN 0.800 nan 8.230 nan 0.000 0.420 43 T N 3.329 117.718 114.554 -0.276 0.000 2.965 43 T HA 0.662 5.013 4.350 0.001 0.000 0.306 43 T C -0.744 173.806 174.700 -0.251 0.000 0.991 43 T CA -0.321 61.640 62.100 -0.233 0.000 1.001 43 T CB 0.879 69.627 68.868 -0.200 0.000 0.984 43 T HN 0.256 nan 8.240 nan 0.000 0.446 44 L N 2.532 123.598 121.223 -0.261 0.000 2.445 44 L HA 0.633 4.974 4.340 0.001 0.000 0.262 44 L C -0.507 176.096 176.870 -0.445 0.000 0.974 44 L CA -1.016 53.570 54.840 -0.423 0.000 0.822 44 L CB 2.859 44.581 42.059 -0.561 0.000 1.339 44 L HN 0.344 nan 8.230 nan 0.000 0.409 45 K N 2.042 122.126 120.400 -0.527 0.000 2.394 45 K HA 0.618 4.938 4.320 0.001 0.000 0.260 45 K C -1.675 174.643 176.600 -0.470 0.000 0.967 45 K CA -0.375 55.702 56.287 -0.350 0.000 0.855 45 K CB 1.029 33.419 32.500 -0.184 0.000 1.101 45 K HN 0.268 nan 8.250 nan 0.000 0.433 46 F N 4.343 124.225 119.950 -0.113 0.000 2.458 46 F HA 0.526 5.054 4.527 0.000 0.000 0.330 46 F C 0.104 175.886 175.800 -0.031 0.000 1.082 46 F CA -0.910 57.051 58.000 -0.066 0.000 0.995 46 F CB 1.273 40.212 39.000 -0.102 0.000 1.170 46 F HN 0.197 nan 8.300 nan 0.000 0.478 47 I N 1.951 122.743 120.570 0.370 0.000 2.569 47 I HA 0.131 4.302 4.170 0.001 0.000 0.290 47 I C -0.888 175.516 176.117 0.478 0.000 1.088 47 I CA -0.701 60.822 61.300 0.371 0.000 1.047 47 I CB 1.600 39.717 38.000 0.195 0.000 1.237 47 I HN 0.558 nan 8.210 nan 0.000 0.421 48 C N 6.022 125.637 119.300 0.525 0.000 2.192 48 C HA 0.243 4.703 4.460 0.001 0.000 0.337 48 C C 1.823 176.949 174.990 0.226 0.000 1.103 48 C CA -0.164 59.067 59.018 0.354 0.000 1.581 48 C CB -1.241 26.655 27.740 0.261 0.000 2.070 48 C HN 0.943 nan 8.230 nan 0.000 0.485 49 T N 0.618 115.284 114.554 0.187 0.000 3.163 49 T HA -0.053 4.297 4.350 0.001 0.000 0.260 49 T C 0.896 175.655 174.700 0.099 0.000 1.156 49 T CA 1.196 63.371 62.100 0.124 0.000 1.072 49 T CB -0.570 68.360 68.868 0.102 0.000 0.937 49 T HN 0.832 nan 8.240 nan 0.000 0.528 50 T N -1.987 112.634 114.554 0.112 0.000 3.380 50 T HA 0.631 4.981 4.350 0.001 0.000 0.289 50 T C 1.022 175.768 174.700 0.077 0.000 1.012 50 T CA -0.205 61.948 62.100 0.089 0.000 0.944 50 T CB 0.095 69.025 68.868 0.103 0.000 1.172 50 T HN 0.886 nan 8.240 nan 0.000 0.502 51 G N 2.188 111.035 108.800 0.078 0.000 2.527 51 G HA2 -0.159 3.802 3.960 0.001 0.000 0.227 51 G HA3 -0.159 3.802 3.960 0.001 0.000 0.227 51 G C -0.707 174.223 174.900 0.051 0.000 1.291 51 G CA -0.889 44.247 45.100 0.059 0.000 0.904 51 G HN 0.605 nan 8.290 nan 0.000 0.577 52 K N -0.210 120.200 120.400 0.017 0.000 2.561 52 K HA 0.298 4.618 4.320 0.001 0.000 0.280 52 K C 0.789 177.333 176.600 -0.093 0.000 0.975 52 K CA 0.081 56.352 56.287 -0.027 0.000 1.024 52 K CB 0.248 32.714 32.500 -0.056 0.000 0.883 52 K HN 0.520 nan 8.250 nan 0.000 0.496 53 L N 6.590 127.700 121.223 -0.189 0.000 2.342 53 L HA 0.134 4.474 4.340 0.001 0.000 0.285 53 L C -1.243 175.403 176.870 -0.374 0.000 1.095 53 L CA -1.784 52.800 54.840 -0.426 0.000 0.843 53 L CB 0.986 42.574 42.059 -0.786 0.000 1.201 53 L HN 0.616 nan 8.230 nan 0.000 0.445 54 P HA -0.121 nan 4.420 nan 0.000 0.227 54 P C 0.059 177.086 177.300 -0.455 0.000 1.145 54 P CA 0.932 63.825 63.100 -0.345 0.000 0.769 54 P CB -0.144 31.336 31.700 -0.367 0.000 0.769 55 V N -6.339 113.206 119.914 -0.614 0.000 3.130 55 V HA 0.669 4.789 4.120 0.001 0.000 0.310 55 V C -3.224 172.512 176.094 -0.596 0.000 1.158 55 V CA -3.424 58.447 62.300 -0.715 0.000 1.029 55 V CB 1.454 32.884 31.823 -0.655 0.000 1.057 55 V HN -0.366 nan 8.190 nan 0.000 0.436 56 P HA 0.223 nan 4.420 nan 0.000 0.271 56 P C -0.108 177.122 177.300 -0.117 0.000 1.216 56 P CA 0.179 63.147 63.100 -0.221 0.000 0.771 56 P CB 0.447 32.046 31.700 -0.169 0.000 0.864 57 W N 4.278 125.621 121.300 0.071 0.000 2.318 57 W HA -0.160 4.500 4.660 0.000 0.000 0.313 57 W C -0.631 175.949 176.519 0.101 0.000 1.221 57 W CA 1.475 58.882 57.345 0.102 0.000 1.266 57 W CB -2.455 27.152 29.460 0.246 0.000 1.150 57 W HN 0.551 nan 8.180 nan 0.000 0.496 58 P HA -0.230 nan 4.420 nan 0.000 0.217 58 P C 1.573 179.103 177.300 0.383 0.000 1.148 58 P CA 2.966 66.294 63.100 0.380 0.000 0.828 58 P CB -0.531 31.375 31.700 0.343 0.000 0.783 59 T N -3.858 110.785 114.554 0.148 0.000 2.995 59 T HA -0.024 4.327 4.350 0.001 0.000 0.269 59 T C 1.553 176.527 174.700 0.457 0.000 1.091 59 T CA 0.825 63.066 62.100 0.234 0.000 1.128 59 T CB -0.945 67.981 68.868 0.097 0.000 0.891 59 T HN 0.085 nan 8.240 nan 0.000 0.492 60 L N 0.442 121.845 121.223 0.300 0.000 2.529 60 L HA 0.193 4.534 4.340 0.001 0.000 0.223 60 L C 2.554 179.513 176.870 0.148 0.000 1.113 60 L CA -0.109 54.866 54.840 0.225 0.000 0.861 60 L CB -0.357 41.757 42.059 0.092 0.000 1.012 60 L HN 0.105 nan 8.230 nan 0.000 0.461 61 V N 0.858 120.856 119.914 0.141 0.000 2.222 61 V HA -0.405 3.716 4.120 0.001 0.000 0.252 61 V C 2.820 178.924 176.094 0.016 0.000 1.060 61 V CA 2.918 65.191 62.300 -0.044 0.000 1.027 61 V CB -1.169 30.444 31.823 -0.349 0.000 0.644 61 V HN 0.704 nan 8.190 nan 0.000 0.448 62 T N -3.205 111.451 114.554 0.170 0.000 2.803 62 T HA -0.227 4.123 4.350 0.001 0.000 0.269 62 T C 1.685 176.515 174.700 0.216 0.000 1.052 62 T CA 2.141 64.371 62.100 0.216 0.000 1.136 62 T CB -0.675 68.412 68.868 0.365 0.000 0.864 62 T HN 0.508 nan 8.240 nan 0.000 0.467 63 T N 1.923 116.608 114.554 0.217 0.000 2.770 63 T HA 0.277 4.627 4.350 0.001 0.000 0.258 63 T C 1.110 175.872 174.700 0.103 0.000 1.039 63 T CA 0.214 62.418 62.100 0.173 0.000 1.143 63 T CB -0.442 68.526 68.868 0.168 0.000 0.866 63 T HN 0.309 nan 8.240 nan 0.000 0.428 69 Q N 0.417 120.131 119.800 -0.145 0.000 2.561 69 Q HA -0.095 4.245 4.340 0.001 0.000 0.217 69 Q C 1.999 177.674 176.000 -0.542 0.000 0.980 69 Q CA 1.665 57.187 55.803 -0.469 0.000 0.927 69 Q CB -0.134 28.011 28.738 -0.989 0.000 0.980 69 Q HN 1.128 nan 8.270 nan 0.000 0.525 70 C N -1.886 117.223 119.300 -0.318 0.000 2.491 70 C HA 0.069 4.529 4.460 0.001 0.000 0.277 70 C C 1.359 175.922 174.990 -0.713 0.000 1.455 70 C CA -0.439 58.337 59.018 -0.402 0.000 1.758 70 C CB -1.231 26.280 27.740 -0.381 0.000 1.745 70 C HN 0.238 nan 8.230 nan 0.000 0.558 71 F N 1.756 121.600 119.950 -0.177 0.000 2.641 71 F HA 0.285 4.812 4.527 0.001 0.000 0.302 71 F C 1.352 177.140 175.800 -0.021 0.000 1.098 71 F CA -0.163 57.797 58.000 -0.067 0.000 1.318 71 F CB -0.300 38.716 39.000 0.026 0.000 1.035 71 F HN 0.019 nan 8.300 nan 0.000 0.551 72 S N 0.994 116.745 115.700 0.086 0.000 2.564 72 S HA 0.161 4.631 4.470 0.001 0.000 0.278 72 S C 0.488 175.190 174.600 0.169 0.000 1.333 72 S CA -0.602 57.662 58.200 0.108 0.000 1.048 72 S CB 0.657 63.919 63.200 0.102 0.000 0.900 72 S HN 0.279 nan 8.310 nan 0.000 0.505 73 R N 2.525 123.087 120.500 0.104 0.000 2.220 73 R HA 0.167 4.507 4.340 0.001 0.000 0.340 73 R C -1.584 174.735 176.300 0.032 0.000 1.076 73 R CA -0.190 55.969 56.100 0.097 0.000 0.920 73 R CB 0.040 30.383 30.300 0.072 0.000 1.062 73 R HN 0.559 nan 8.270 nan 0.000 0.469 74 Y N 5.901 126.183 120.300 -0.030 0.000 2.341 74 Y HA 0.299 4.849 4.550 0.000 0.000 0.340 74 Y C -1.705 174.142 175.900 -0.088 0.000 0.997 74 Y CA -2.254 55.804 58.100 -0.070 0.000 1.149 74 Y CB 1.315 39.732 38.460 -0.071 0.000 1.171 74 Y HN 0.593 nan 8.280 nan 0.000 0.494 75 P HA -0.019 nan 4.420 nan 0.000 0.269 75 P C 0.478 177.762 177.300 -0.027 0.000 1.209 75 P CA 0.053 63.144 63.100 -0.016 0.000 0.776 75 P CB 0.886 32.596 31.700 0.017 0.000 0.876 76 D N 1.082 121.511 120.400 0.047 0.000 2.149 76 D HA -0.236 4.405 4.640 0.001 0.000 0.194 76 D C 1.440 177.745 176.300 0.009 0.000 1.001 76 D CA 1.526 55.547 54.000 0.036 0.000 0.849 76 D CB -0.343 40.493 40.800 0.060 0.000 0.939 76 D HN 0.669 nan 8.370 nan 0.000 0.449 77 H N 0.469 119.515 119.070 -0.041 0.000 2.567 77 H HA -0.009 4.547 4.556 0.000 0.000 0.276 77 H C 1.232 176.482 175.328 -0.129 0.000 1.016 77 H CA 0.567 56.536 56.048 -0.133 0.000 1.186 77 H CB -0.385 29.340 29.762 -0.060 0.000 1.351 77 H HN 0.297 nan 8.280 nan 0.000 0.605 78 M N -2.242 117.103 119.600 -0.426 0.000 3.262 78 M HA 0.449 4.930 4.480 0.001 0.000 0.450 78 M C 1.080 177.395 176.300 0.024 0.000 1.524 78 M CA 0.048 55.175 55.300 -0.289 0.000 0.770 78 M CB 0.868 33.083 32.600 -0.640 0.000 1.459 78 M HN 0.052 nan 8.290 nan 0.000 0.517 79 K N 0.686 121.085 120.400 -0.001 0.000 2.283 79 K HA 0.075 4.395 4.320 0.001 0.000 0.202 79 K C 2.080 178.643 176.600 -0.063 0.000 1.048 79 K CA 1.910 58.185 56.287 -0.020 0.000 0.948 79 K CB -1.123 31.359 32.500 -0.031 0.000 0.742 79 K HN 0.720 nan 8.250 nan 0.000 0.458 80 R N 0.724 121.221 120.500 -0.006 0.000 2.307 80 R HA 0.014 4.355 4.340 0.001 0.000 0.199 80 R C 1.689 177.830 176.300 -0.265 0.000 1.000 80 R CA 1.364 57.385 56.100 -0.132 0.000 1.023 80 R CB -0.952 29.248 30.300 -0.167 0.000 0.908 80 R HN 0.856 nan 8.270 nan 0.000 0.473 81 H N -0.681 118.281 119.070 -0.180 0.000 2.549 81 H HA 0.193 4.749 4.556 0.000 0.000 0.279 81 H C -0.358 174.792 175.328 -0.297 0.000 1.018 81 H CA -0.541 55.391 56.048 -0.193 0.000 1.175 81 H CB 0.463 30.055 29.762 -0.283 0.000 1.485 81 H HN 0.340 nan 8.280 nan 0.000 0.543 82 D N 0.513 120.630 120.400 -0.471 0.000 2.483 82 D HA -0.052 4.588 4.640 0.001 0.000 0.220 82 D C 0.877 176.933 176.300 -0.407 0.000 1.173 82 D CA -0.336 53.143 54.000 -0.868 0.000 0.964 82 D CB -0.383 39.787 40.800 -1.051 0.000 1.046 82 D HN 0.165 nan 8.370 nan 0.000 0.517 83 F N 3.749 123.406 119.950 -0.488 0.000 2.051 83 F HA -0.171 4.357 4.527 0.000 0.000 0.296 83 F C 1.407 176.975 175.800 -0.388 0.000 1.122 83 F CA 1.400 59.116 58.000 -0.473 0.000 1.201 83 F CB -0.377 38.235 39.000 -0.647 0.000 0.978 83 F HN 0.215 nan 8.300 nan 0.000 0.472 84 F N 1.270 121.124 119.950 -0.160 0.000 2.063 84 F HA -0.330 4.198 4.527 0.001 0.000 0.297 84 F C 2.400 178.098 175.800 -0.170 0.000 1.099 84 F CA 2.329 60.243 58.000 -0.143 0.000 1.220 84 F CB -1.356 37.638 39.000 -0.010 0.000 0.972 84 F HN -0.019 nan 8.300 nan 0.000 0.487 85 K N 0.019 120.351 120.400 -0.113 0.000 2.228 85 K HA -0.060 4.261 4.320 0.001 0.000 0.202 85 K C 2.218 178.768 176.600 -0.084 0.000 1.051 85 K CA 1.277 57.484 56.287 -0.132 0.000 0.960 85 K CB -0.404 31.939 32.500 -0.262 0.000 0.743 85 K HN 0.372 nan 8.250 nan 0.000 0.458 86 S N 1.018 116.588 115.700 -0.216 0.000 2.442 86 S HA -0.072 4.398 4.470 0.001 0.000 0.236 86 S C 2.077 176.556 174.600 -0.201 0.000 1.007 86 S CA 0.904 58.984 58.200 -0.199 0.000 0.965 86 S CB -0.117 62.945 63.200 -0.230 0.000 0.773 86 S HN 0.267 nan 8.310 nan 0.000 0.504 87 A N 0.930 123.574 122.820 -0.293 0.000 2.218 87 A HA 0.424 4.745 4.320 0.001 0.000 0.209 87 A C 1.009 178.582 177.584 -0.019 0.000 1.168 87 A CA 0.038 51.955 52.037 -0.199 0.000 0.804 87 A CB -0.292 18.519 19.000 -0.315 0.000 0.834 87 A HN 0.474 nan 8.150 nan 0.000 0.482 88 M N 0.066 119.699 119.600 0.054 0.000 2.291 88 M HA 0.219 4.699 4.480 0.001 0.000 0.324 88 M C -1.512 174.824 176.300 0.060 0.000 1.148 88 M CA -2.187 53.204 55.300 0.151 0.000 1.104 88 M CB 0.036 32.867 32.600 0.386 0.000 1.483 88 M HN -0.015 nan 8.290 nan 0.000 0.467 89 P HA -0.002 nan 4.420 nan 0.000 0.240 89 P C 0.630 178.008 177.300 0.129 0.000 1.190 89 P CA 0.964 64.141 63.100 0.128 0.000 0.781 89 P CB 0.189 31.852 31.700 -0.061 0.000 0.931 90 E N 0.356 120.591 120.200 0.058 0.000 2.160 90 E HA 0.007 4.357 4.350 0.001 0.000 0.195 90 E C 1.241 177.860 176.600 0.031 0.000 0.991 90 E CA 1.016 57.441 56.400 0.042 0.000 0.810 90 E CB -0.388 29.329 29.700 0.028 0.000 0.742 90 E HN 0.324 nan 8.360 nan 0.000 0.466 91 G N 0.318 109.132 108.800 0.023 0.000 2.587 91 G HA2 -0.203 3.758 3.960 0.001 0.000 0.212 91 G HA3 -0.203 3.758 3.960 0.001 0.000 0.212 91 G C -0.967 173.944 174.900 0.017 0.000 1.327 91 G CA -0.291 44.765 45.100 -0.074 0.000 0.898 91 G HN 0.254 nan 8.290 nan 0.000 0.551 92 Y N -3.549 116.803 120.300 0.087 0.000 2.638 92 Y HA 0.740 5.290 4.550 0.001 0.000 0.335 92 Y C -0.312 175.674 175.900 0.144 0.000 1.155 92 Y CA -1.462 56.720 58.100 0.136 0.000 1.046 92 Y CB 0.766 39.359 38.460 0.221 0.000 1.303 92 Y HN 0.872 nan 8.280 nan 0.000 0.460 93 V N 2.546 122.716 119.914 0.426 0.000 2.481 93 V HA 0.432 4.552 4.120 0.001 0.000 0.286 93 V C -0.526 175.790 176.094 0.370 0.000 1.042 93 V CA -0.494 61.986 62.300 0.301 0.000 0.928 93 V CB 1.328 33.260 31.823 0.182 0.000 0.986 93 V HN 0.821 nan 8.190 nan 0.000 0.462 94 Q N 3.520 123.510 119.800 0.316 0.000 2.325 94 Q HA 0.502 4.843 4.340 0.001 0.000 0.270 94 Q C -0.949 175.144 176.000 0.155 0.000 1.020 94 Q CA -0.445 55.516 55.803 0.263 0.000 0.785 94 Q CB 1.654 30.607 28.738 0.358 0.000 1.259 94 Q HN 0.811 nan 8.270 nan 0.000 0.452 95 E N 2.994 123.246 120.200 0.087 0.000 2.256 95 E HA 0.606 4.956 4.350 0.001 0.000 0.267 95 E C -1.012 175.586 176.600 -0.003 0.000 0.892 95 E CA -0.893 55.539 56.400 0.053 0.000 0.775 95 E CB 2.161 31.886 29.700 0.042 0.000 1.207 95 E HN 0.449 nan 8.360 nan 0.000 0.420 96 R N 0.440 120.959 120.500 0.032 0.000 2.739 96 R HA 0.470 4.810 4.340 0.001 0.000 0.271 96 R C -1.348 174.995 176.300 0.070 0.000 1.010 96 R CA -0.757 55.350 56.100 0.012 0.000 0.897 96 R CB 2.522 32.859 30.300 0.061 0.000 1.236 96 R HN 0.398 nan 8.270 nan 0.000 0.466 97 T N 2.514 117.111 114.554 0.072 0.000 2.963 97 T HA 0.424 4.774 4.350 0.001 0.000 0.328 97 T C -0.169 174.490 174.700 -0.068 0.000 1.048 97 T CA -0.459 61.690 62.100 0.082 0.000 1.033 97 T CB 0.334 69.307 68.868 0.174 0.000 1.010 97 T HN 0.301 nan 8.240 nan 0.000 0.469 98 I N 2.777 123.270 120.570 -0.128 0.000 2.297 98 I HA 0.306 4.476 4.170 0.001 0.000 0.291 98 I C 0.273 176.174 176.117 -0.359 0.000 1.033 98 I CA -0.448 60.581 61.300 -0.452 0.000 1.253 98 I CB 0.962 38.655 38.000 -0.512 0.000 1.396 98 I HN 0.434 nan 8.210 nan 0.000 0.476 99 S N 6.618 122.078 115.700 -0.400 0.000 2.420 99 S HA 0.485 4.955 4.470 0.001 0.000 0.313 99 S C -0.421 173.987 174.600 -0.320 0.000 1.079 99 S CA -0.490 57.568 58.200 -0.238 0.000 1.104 99 S CB 0.287 63.395 63.200 -0.154 0.000 0.969 99 S HN 0.253 nan 8.310 nan 0.000 0.471 100 F N 2.495 122.356 119.950 -0.147 0.000 2.421 100 F HA 0.386 4.914 4.527 0.001 0.000 0.358 100 F C 1.127 176.883 175.800 -0.074 0.000 1.115 100 F CA -0.794 57.154 58.000 -0.087 0.000 1.160 100 F CB 0.084 39.048 39.000 -0.062 0.000 1.123 100 F HN 0.533 nan 8.300 nan 0.000 0.508 101 K N 1.927 122.376 120.400 0.080 0.000 2.530 101 K HA -0.000 4.320 4.320 0.001 0.000 0.280 101 K C 0.498 177.127 176.600 0.047 0.000 1.004 101 K CA 0.266 56.575 56.287 0.038 0.000 1.071 101 K CB -0.655 31.862 32.500 0.028 0.000 0.876 101 K HN 0.777 nan 8.250 nan 0.000 0.487 102 D N 0.507 120.914 120.400 0.012 0.000 2.751 102 D HA -0.142 4.499 4.640 0.001 0.000 0.233 102 D C -0.076 176.223 176.300 -0.002 0.000 1.149 102 D CA 1.932 55.933 54.000 0.002 0.000 0.682 102 D CB -0.655 40.151 40.800 0.010 0.000 1.068 102 D HN 0.853 nan 8.370 nan 0.000 0.429 103 D N -2.514 117.874 120.400 -0.020 0.000 3.145 103 D HA 0.466 5.106 4.640 0.001 0.000 0.345 103 D C 0.624 176.778 176.300 -0.243 0.000 1.391 103 D CA 0.152 54.109 54.000 -0.072 0.000 0.930 103 D CB 0.335 41.143 40.800 0.014 0.000 1.451 103 D HN 0.032 nan 8.370 nan 0.000 0.555 104 G N -0.577 107.831 108.800 -0.654 0.000 2.570 104 G HA2 0.454 4.414 3.960 0.001 0.000 0.276 104 G HA3 0.454 4.414 3.960 0.001 0.000 0.276 104 G C -0.381 174.089 174.900 -0.717 0.000 1.346 104 G CA -0.054 44.205 45.100 -1.402 0.000 1.034 104 G HN 0.655 nan 8.290 nan 0.000 0.512 105 N N -2.778 115.593 118.700 -0.548 0.000 2.264 105 N HA 0.412 5.153 4.740 0.001 0.000 0.288 105 N C -1.727 174.032 175.510 0.415 0.000 1.094 105 N CA -0.846 52.252 53.050 0.080 0.000 0.817 105 N CB 1.412 39.895 38.487 -0.007 0.000 1.604 105 N HN 0.316 nan 8.380 nan 0.000 0.473 106 Y N 0.360 120.903 120.300 0.404 0.000 2.352 106 Y HA 0.517 5.067 4.550 0.000 0.000 0.326 106 Y C 0.172 176.169 175.900 0.161 0.000 1.166 106 Y CA -0.953 57.339 58.100 0.320 0.000 1.182 106 Y CB 1.453 40.111 38.460 0.331 0.000 1.216 106 Y HN 0.431 nan 8.280 nan 0.000 0.474 107 K N 1.868 122.443 120.400 0.292 0.000 2.579 107 K HA 0.406 4.726 4.320 0.001 0.000 0.250 107 K C -0.886 175.790 176.600 0.128 0.000 0.952 107 K CA -0.526 55.865 56.287 0.173 0.000 0.857 107 K CB 1.630 34.209 32.500 0.133 0.000 1.123 107 K HN 0.787 nan 8.250 nan 0.000 0.433 108 T N 0.168 114.792 114.554 0.118 0.000 2.863 108 T HA 0.518 4.868 4.350 0.001 0.000 0.285 108 T C -0.517 174.232 174.700 0.082 0.000 1.009 108 T CA -0.983 61.170 62.100 0.089 0.000 0.989 108 T CB 1.978 70.910 68.868 0.106 0.000 1.004 108 T HN 0.558 nan 8.240 nan 0.000 0.455 109 R N 1.595 122.135 120.500 0.068 0.000 2.502 109 R HA 0.695 5.035 4.340 0.001 0.000 0.298 109 R C -1.526 174.816 176.300 0.072 0.000 1.018 109 R CA -0.575 55.569 56.100 0.072 0.000 0.899 109 R CB 1.300 31.636 30.300 0.060 0.000 1.181 109 R HN 0.997 nan 8.270 nan 0.000 0.444 110 A N 3.523 126.401 122.820 0.097 0.000 2.469 110 A HA 0.545 4.866 4.320 0.001 0.000 0.299 110 A C -1.312 176.332 177.584 0.101 0.000 1.098 110 A CA -0.740 51.352 52.037 0.092 0.000 0.737 110 A CB 1.929 20.993 19.000 0.107 0.000 1.312 110 A HN 0.770 nan 8.150 nan 0.000 0.414 111 E N 0.434 120.669 120.200 0.058 0.000 2.165 111 E HA 0.521 4.872 4.350 0.001 0.000 0.266 111 E C -1.477 175.094 176.600 -0.049 0.000 0.889 111 E CA -0.546 55.867 56.400 0.022 0.000 0.756 111 E CB 2.080 31.791 29.700 0.017 0.000 1.131 111 E HN 0.380 nan 8.360 nan 0.000 0.411 112 V N 4.802 124.603 119.914 -0.189 0.000 2.357 112 V HA 0.464 4.584 4.120 0.001 0.000 0.284 112 V C -0.243 175.629 176.094 -0.370 0.000 1.018 112 V CA -0.557 61.552 62.300 -0.320 0.000 0.841 112 V CB 0.715 32.213 31.823 -0.542 0.000 0.991 112 V HN 0.677 nan 8.190 nan 0.000 0.437 113 K N 3.279 123.544 120.400 -0.225 0.000 2.615 113 K HA 0.602 4.922 4.320 0.001 0.000 0.291 113 K C -1.667 174.855 176.600 -0.131 0.000 1.017 113 K CA -0.939 55.271 56.287 -0.128 0.000 0.882 113 K CB 1.413 33.885 32.500 -0.047 0.000 1.522 113 K HN 0.185 nan 8.250 nan 0.000 0.412 114 F N 1.530 121.447 119.950 -0.055 0.000 2.420 114 F HA 0.246 4.773 4.527 0.000 0.000 0.352 114 F C 0.197 175.975 175.800 -0.037 0.000 1.108 114 F CA 0.044 58.014 58.000 -0.051 0.000 1.162 114 F CB 1.502 40.454 39.000 -0.080 0.000 1.118 114 F HN 0.463 nan 8.300 nan 0.000 0.510 115 E N 3.275 123.557 120.200 0.136 0.000 3.170 115 E HA 0.405 4.756 4.350 0.001 0.000 0.212 115 E C 0.617 177.274 176.600 0.094 0.000 1.143 115 E CA -0.158 56.291 56.400 0.082 0.000 1.139 115 E CB 0.620 30.340 29.700 0.033 0.000 1.346 115 E HN 0.953 nan 8.360 nan 0.000 0.432 116 G N 2.686 111.557 108.800 0.119 0.000 2.936 116 G HA2 -0.290 3.670 3.960 0.001 0.000 0.237 116 G HA3 -0.290 3.670 3.960 0.001 0.000 0.237 116 G C 0.398 175.377 174.900 0.132 0.000 1.403 116 G CA 0.095 45.244 45.100 0.082 0.000 1.011 116 G HN 0.491 nan 8.290 nan 0.000 0.568 117 D N 1.080 121.552 120.400 0.120 0.000 2.349 117 D HA 0.175 4.815 4.640 0.001 0.000 0.214 117 D C 1.169 177.618 176.300 0.248 0.000 1.063 117 D CA 1.436 55.521 54.000 0.142 0.000 0.847 117 D CB 0.323 41.159 40.800 0.059 0.000 0.933 117 D HN 0.946 nan 8.370 nan 0.000 0.513 118 T N -0.623 114.047 114.554 0.194 0.000 2.829 118 T HA 0.470 4.821 4.350 0.001 0.000 0.280 118 T C -0.545 174.080 174.700 -0.126 0.000 0.999 118 T CA -0.980 61.157 62.100 0.063 0.000 0.983 118 T CB 2.114 70.993 68.868 0.018 0.000 0.968 118 T HN 0.037 nan 8.240 nan 0.000 0.446 119 L N 4.971 125.998 121.223 -0.326 0.000 2.313 119 L HA 0.639 4.979 4.340 0.001 0.000 0.282 119 L C -0.822 175.932 176.870 -0.192 0.000 1.092 119 L CA -0.171 54.337 54.840 -0.554 0.000 0.831 119 L CB 0.552 42.351 42.059 -0.433 0.000 1.159 119 L HN 0.641 nan 8.230 nan 0.000 0.442 120 V N 4.237 124.049 119.914 -0.170 0.000 2.581 120 V HA 0.487 4.607 4.120 0.001 0.000 0.303 120 V C -0.487 175.580 176.094 -0.044 0.000 1.041 120 V CA -0.802 61.458 62.300 -0.065 0.000 0.907 120 V CB 1.882 33.681 31.823 -0.040 0.000 0.994 120 V HN 0.797 nan 8.190 nan 0.000 0.442 121 N N 2.972 121.676 118.700 0.007 0.000 2.573 121 N HA 0.363 5.104 4.740 0.001 0.000 0.262 121 N C -0.728 174.813 175.510 0.051 0.000 1.029 121 N CA -0.510 52.560 53.050 0.034 0.000 0.882 121 N CB 0.956 39.494 38.487 0.085 0.000 1.204 121 N HN 0.601 nan 8.380 nan 0.000 0.519 122 R N 3.428 123.947 120.500 0.032 0.000 2.207 122 R HA 0.518 4.859 4.340 0.001 0.000 0.334 122 R C -0.343 175.979 176.300 0.037 0.000 1.013 122 R CA -0.431 55.688 56.100 0.032 0.000 0.858 122 R CB 0.970 31.281 30.300 0.019 0.000 1.094 122 R HN 0.499 nan 8.270 nan 0.000 0.457 123 I N 1.118 121.708 120.570 0.034 0.000 2.569 123 I HA 0.392 4.562 4.170 0.001 0.000 0.296 123 I C 0.211 176.321 176.117 -0.011 0.000 1.028 123 I CA -0.715 60.602 61.300 0.027 0.000 1.082 123 I CB 2.155 40.178 38.000 0.039 0.000 1.264 123 I HN 0.578 nan 8.210 nan 0.000 0.429 124 E N 6.358 126.551 120.200 -0.010 0.000 2.235 124 E HA 0.654 5.005 4.350 0.001 0.000 0.252 124 E C -1.585 174.994 176.600 -0.034 0.000 0.886 124 E CA -0.523 55.854 56.400 -0.038 0.000 0.767 124 E CB 1.944 31.634 29.700 -0.016 0.000 1.205 124 E HN 0.664 nan 8.360 nan 0.000 0.421 125 L N 1.216 122.387 121.223 -0.087 0.000 2.342 125 L HA 0.834 5.174 4.340 0.001 0.000 0.271 125 L C -0.541 176.277 176.870 -0.086 0.000 1.008 125 L CA -0.799 53.994 54.840 -0.079 0.000 0.818 125 L CB 1.947 43.926 42.059 -0.134 0.000 1.296 125 L HN 0.498 nan 8.230 nan 0.000 0.427 126 K N 2.706 123.102 120.400 -0.007 0.000 2.535 126 K HA 0.636 4.956 4.320 0.001 0.000 0.250 126 K C -1.096 175.607 176.600 0.172 0.000 0.948 126 K CA -0.605 55.714 56.287 0.053 0.000 0.796 126 K CB 1.988 34.525 32.500 0.062 0.000 1.216 126 K HN 0.792 nan 8.250 nan 0.000 0.432 127 G N 4.293 113.234 108.800 0.235 0.000 2.461 127 G HA2 0.697 4.658 3.960 0.001 0.000 0.323 127 G HA3 0.697 4.658 3.960 0.001 0.000 0.323 127 G C -0.760 174.435 174.900 0.491 0.000 1.229 127 G CA -0.764 44.665 45.100 0.547 0.000 0.941 127 G HN 0.655 nan 8.290 nan 0.000 0.477 128 I N -1.342 119.483 120.570 0.425 0.000 2.894 128 I HA 0.647 4.817 4.170 0.001 0.000 0.302 128 I C -1.127 174.939 176.117 -0.084 0.000 1.188 128 I CA -1.047 60.368 61.300 0.191 0.000 1.014 128 I CB 2.760 40.820 38.000 0.099 0.000 1.242 128 I HN 0.438 nan 8.210 nan 0.000 0.430 129 D N 2.192 122.570 120.400 -0.037 0.000 2.718 129 D HA -0.184 4.457 4.640 0.001 0.000 0.242 129 D C -1.142 174.973 176.300 -0.309 0.000 1.123 129 D CA 1.176 55.088 54.000 -0.146 0.000 0.690 129 D CB -1.406 39.288 40.800 -0.177 0.000 1.059 129 D HN 0.444 nan 8.370 nan 0.000 0.429 130 F N 0.497 120.437 119.950 -0.018 0.000 2.422 130 F HA 0.315 4.842 4.527 0.000 0.000 0.333 130 F C 1.487 177.253 175.800 -0.058 0.000 1.095 130 F CA -0.750 57.210 58.000 -0.066 0.000 1.038 130 F CB 1.129 40.063 39.000 -0.110 0.000 1.156 130 F HN -0.377 nan 8.300 nan 0.000 0.483 131 K N 2.343 122.807 120.400 0.107 0.000 2.378 131 K HA -0.004 4.316 4.320 0.001 0.000 0.288 131 K C 0.945 177.569 176.600 0.041 0.000 1.057 131 K CA 0.028 56.345 56.287 0.049 0.000 0.971 131 K CB 0.863 33.376 32.500 0.021 0.000 0.975 131 K HN 0.611 nan 8.250 nan 0.000 0.475 132 E N 2.809 123.031 120.200 0.037 0.000 2.181 132 E HA -0.311 4.040 4.350 0.001 0.000 0.225 132 E C 0.349 176.954 176.600 0.008 0.000 1.073 132 E CA 2.174 58.590 56.400 0.027 0.000 0.916 132 E CB -0.053 29.664 29.700 0.029 0.000 0.793 132 E HN 0.624 nan 8.360 nan 0.000 0.472 133 D N -0.180 120.225 120.400 0.008 0.000 2.894 133 D HA 0.287 4.927 4.640 0.001 0.000 0.273 133 D C -0.021 176.277 176.300 -0.004 0.000 1.328 133 D CA 0.453 54.455 54.000 0.003 0.000 0.845 133 D CB -0.041 40.763 40.800 0.008 0.000 1.072 133 D HN 0.317 nan 8.370 nan 0.000 0.484 134 G N -0.506 108.286 108.800 -0.013 0.000 2.563 134 G HA2 0.013 3.973 3.960 0.001 0.000 0.283 134 G HA3 0.013 3.973 3.960 0.001 0.000 0.283 134 G C 0.903 175.775 174.900 -0.047 0.000 1.309 134 G CA -0.577 44.512 45.100 -0.018 0.000 1.022 134 G HN 0.293 nan 8.290 nan 0.000 0.501 135 N N -1.036 117.633 118.700 -0.052 0.000 2.188 135 N HA -0.119 4.621 4.740 0.001 0.000 0.184 135 N C 2.079 177.485 175.510 -0.174 0.000 1.018 135 N CA 0.589 53.596 53.050 -0.071 0.000 0.858 135 N CB -0.069 38.398 38.487 -0.034 0.000 0.989 135 N HN 0.309 nan 8.380 nan 0.000 0.426 136 I N 1.184 121.599 120.570 -0.259 0.000 2.162 136 I HA -0.176 3.995 4.170 0.001 0.000 0.238 136 I C 2.044 177.837 176.117 -0.541 0.000 1.076 136 I CA 1.155 62.178 61.300 -0.462 0.000 1.353 136 I CB -0.453 37.165 38.000 -0.636 0.000 1.063 136 I HN 0.105 nan 8.210 nan 0.000 0.408 137 L N -0.108 120.883 121.223 -0.386 0.000 2.376 137 L HA -0.005 4.335 4.340 0.001 0.000 0.219 137 L C 2.020 178.814 176.870 -0.127 0.000 1.133 137 L CA 0.958 55.604 54.840 -0.324 0.000 0.816 137 L CB -0.692 41.238 42.059 -0.215 0.000 0.933 137 L HN 0.393 nan 8.230 nan 0.000 0.449 138 G N -2.721 106.027 108.800 -0.088 0.000 3.189 138 G HA2 -0.012 3.948 3.960 0.001 0.000 0.225 138 G HA3 -0.012 3.948 3.960 0.001 0.000 0.225 138 G C -0.059 174.910 174.900 0.115 0.000 1.159 138 G CA -0.400 44.723 45.100 0.038 0.000 0.763 138 G HN 0.505 nan 8.290 nan 0.000 0.549 139 H N -0.275 118.729 119.070 -0.110 0.000 2.496 139 H HA -0.154 4.403 4.556 0.001 0.000 0.323 139 H C 1.287 176.590 175.328 -0.042 0.000 1.054 139 H CA 1.051 57.046 56.048 -0.088 0.000 1.095 139 H CB -1.102 28.609 29.762 -0.085 0.000 1.595 139 H HN 0.430 nan 8.280 nan 0.000 0.388 140 K N 0.124 120.538 120.400 0.023 0.000 2.358 140 K HA 0.142 4.462 4.320 0.001 0.000 0.197 140 K C 0.135 176.760 176.600 0.043 0.000 1.025 140 K CA -0.194 56.114 56.287 0.035 0.000 1.104 140 K CB 0.712 33.223 32.500 0.017 0.000 0.855 140 K HN 0.072 nan 8.250 nan 0.000 0.531 141 L N 1.812 123.057 121.223 0.036 0.000 2.453 141 L HA 0.094 4.434 4.340 0.001 0.000 0.261 141 L C 0.538 177.477 176.870 0.115 0.000 1.179 141 L CA 0.269 55.148 54.840 0.066 0.000 0.813 141 L CB 0.376 42.454 42.059 0.031 0.000 1.110 141 L HN 0.015 nan 8.230 nan 0.000 0.466 142 E N -0.080 120.199 120.200 0.132 0.000 2.319 142 E HA 0.071 4.421 4.350 0.001 0.000 0.268 142 E C -1.189 175.546 176.600 0.224 0.000 1.050 142 E CA -0.572 55.922 56.400 0.157 0.000 0.878 142 E CB 0.723 30.496 29.700 0.121 0.000 1.066 142 E HN 0.379 nan 8.360 nan 0.000 0.406 143 Y N 4.261 124.628 120.300 0.111 0.000 2.636 143 Y HA 0.120 4.670 4.550 0.001 0.000 0.334 143 Y C -0.440 175.539 175.900 0.133 0.000 1.286 143 Y CA -0.165 58.013 58.100 0.129 0.000 1.688 143 Y CB -0.855 37.665 38.460 0.100 0.000 1.662 143 Y HN 0.500 nan 8.280 nan 0.000 0.465 144 N N 1.060 119.727 118.700 -0.055 0.000 3.339 144 N HA 0.338 5.078 4.740 0.001 0.000 0.275 144 N C -2.301 173.303 175.510 0.156 0.000 1.514 144 N CA -1.001 52.031 53.050 -0.030 0.000 0.879 144 N CB 1.557 40.066 38.487 0.036 0.000 1.557 144 N HN 0.174 nan 8.380 nan 0.000 0.524 145 Y N -0.485 119.813 120.300 -0.003 0.000 2.592 145 Y HA 0.447 4.997 4.550 0.000 0.000 0.334 145 Y C -1.425 174.508 175.900 0.056 0.000 1.136 145 Y CA -0.598 57.542 58.100 0.066 0.000 1.042 145 Y CB 1.996 40.492 38.460 0.061 0.000 1.325 145 Y HN 0.619 nan 8.280 nan 0.000 0.457 146 N N 0.459 119.158 118.700 -0.002 0.000 2.619 146 N HA 0.441 5.181 4.740 0.001 0.000 0.294 146 N C -1.315 174.127 175.510 -0.115 0.000 1.279 146 N CA -0.768 52.234 53.050 -0.080 0.000 0.867 146 N CB 1.729 40.072 38.487 -0.240 0.000 1.329 146 N HN 0.436 nan 8.380 nan 0.000 0.557 147 S N -0.257 115.291 115.700 -0.254 0.000 2.584 147 S HA 0.383 4.853 4.470 0.001 0.000 0.273 147 S C -0.742 173.527 174.600 -0.552 0.000 1.311 147 S CA -0.257 57.822 58.200 -0.201 0.000 1.034 147 S CB 0.174 63.310 63.200 -0.106 0.000 0.939 147 S HN 0.444 nan 8.310 nan 0.000 0.513 148 H N 0.411 119.457 119.070 -0.040 0.000 2.990 148 H HA 0.455 5.011 4.556 0.000 0.000 0.343 148 H C -0.919 174.314 175.328 -0.158 0.000 1.270 148 H CA -0.834 55.159 56.048 -0.092 0.000 1.118 148 H CB 1.132 30.840 29.762 -0.090 0.000 1.861 148 H HN 0.557 nan 8.280 nan 0.000 0.544 149 N N 0.237 118.866 118.700 -0.118 0.000 2.399 149 N HA 0.408 5.149 4.740 0.001 0.000 0.280 149 N C -1.396 173.782 175.510 -0.553 0.000 1.008 149 N CA -0.575 52.260 53.050 -0.358 0.000 0.894 149 N CB 2.405 40.477 38.487 -0.692 0.000 1.273 149 N HN 0.079 nan 8.380 nan 0.000 0.486 150 V N 3.629 123.244 119.914 -0.498 0.000 2.334 150 V HA 0.175 4.295 4.120 0.001 0.000 0.267 150 V C -0.685 175.218 176.094 -0.318 0.000 1.040 150 V CA -0.502 61.492 62.300 -0.510 0.000 0.866 150 V CB -0.763 30.691 31.823 -0.615 0.000 1.019 150 V HN 0.563 nan 8.190 nan 0.000 0.468 151 Y N 5.255 125.592 120.300 0.061 0.000 2.436 151 Y HA 0.453 5.003 4.550 0.001 0.000 0.336 151 Y C 0.475 176.388 175.900 0.021 0.000 1.049 151 Y CA -0.280 57.854 58.100 0.058 0.000 1.294 151 Y CB 0.409 38.904 38.460 0.058 0.000 1.179 151 Y HN 0.444 nan 8.280 nan 0.000 0.520 152 I N 3.404 123.989 120.570 0.024 0.000 2.493 152 I HA 0.539 4.709 4.170 0.001 0.000 0.298 152 I C -0.282 175.842 176.117 0.012 0.000 0.998 152 I CA -0.676 60.596 61.300 -0.047 0.000 1.137 152 I CB 2.142 40.003 38.000 -0.231 0.000 1.310 152 I HN 0.607 nan 8.210 nan 0.000 0.445 153 T N 1.620 116.187 114.554 0.022 0.000 2.916 153 T HA 0.748 5.098 4.350 0.001 0.000 0.305 153 T C -0.476 174.212 174.700 -0.020 0.000 1.119 153 T CA -0.881 61.242 62.100 0.039 0.000 1.008 153 T CB 1.718 70.615 68.868 0.050 0.000 1.129 153 T HN 0.672 nan 8.240 nan 0.000 0.480 154 A N 1.126 123.938 122.820 -0.013 0.000 2.386 154 A HA 0.554 4.874 4.320 0.001 0.000 0.248 154 A C 0.101 177.644 177.584 -0.068 0.000 1.082 154 A CA -0.312 51.682 52.037 -0.072 0.000 0.789 154 A CB -0.020 18.956 19.000 -0.039 0.000 1.025 154 A HN 0.918 nan 8.150 nan 0.000 0.490 155 D N 0.572 120.908 120.400 -0.107 0.000 2.607 155 D HA 0.266 4.906 4.640 0.001 0.000 0.318 155 D C 0.960 177.225 176.300 -0.058 0.000 1.212 155 D CA -0.285 53.672 54.000 -0.070 0.000 0.861 155 D CB 0.053 40.802 40.800 -0.085 0.000 1.064 155 D HN 0.535 nan 8.370 nan 0.000 0.500 156 K N 0.134 120.512 120.400 -0.037 0.000 2.066 156 K HA -0.311 4.010 4.320 0.001 0.000 0.221 156 K C 1.680 178.272 176.600 -0.013 0.000 1.056 156 K CA 1.606 57.880 56.287 -0.022 0.000 0.950 156 K CB -0.023 32.471 32.500 -0.011 0.000 0.726 156 K HN 0.404 nan 8.250 nan 0.000 0.456 157 Q N 0.048 119.843 119.800 -0.007 0.000 2.084 157 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 157 Q C 2.321 178.323 176.000 0.003 0.000 0.978 157 Q CA 2.214 58.018 55.803 0.001 0.000 0.844 157 Q CB -0.491 28.250 28.738 0.005 0.000 0.898 157 Q HN 0.514 nan 8.270 nan 0.000 0.426 158 K N 1.268 121.665 120.400 -0.005 0.000 2.487 158 K HA 0.003 4.323 4.320 0.001 0.000 0.192 158 K C 0.783 177.383 176.600 -0.001 0.000 1.027 158 K CA 0.749 57.036 56.287 -0.001 0.000 1.054 158 K CB -0.753 31.740 32.500 -0.011 0.000 0.824 158 K HN 0.460 nan 8.250 nan 0.000 0.510 159 N N -1.486 117.209 118.700 -0.008 0.000 2.725 159 N HA -0.146 4.595 4.740 0.001 0.000 0.249 159 N C 0.355 175.865 175.510 -0.000 0.000 1.103 159 N CA 1.234 54.291 53.050 0.012 0.000 0.707 159 N CB -1.459 37.058 38.487 0.049 0.000 1.043 159 N HN 0.763 nan 8.380 nan 0.000 0.553 160 G N -1.033 107.679 108.800 -0.147 0.000 3.214 160 G HA2 0.779 4.740 3.960 0.001 0.000 0.188 160 G HA3 0.779 4.740 3.960 0.001 0.000 0.188 160 G C -0.270 174.253 174.900 -0.629 0.000 1.126 160 G CA -0.203 44.619 45.100 -0.462 0.000 0.796 160 G HN 0.656 nan 8.290 nan 0.000 0.631 161 I N -3.545 116.613 120.570 -0.688 0.000 3.279 161 I HA 0.817 4.987 4.170 0.001 0.000 0.315 161 I C -1.584 174.362 176.117 -0.286 0.000 1.225 161 I CA -1.212 59.795 61.300 -0.489 0.000 0.947 161 I CB 2.537 40.144 38.000 -0.655 0.000 1.293 161 I HN 0.320 nan 8.210 nan 0.000 0.468 162 K N 1.292 121.596 120.400 -0.159 0.000 2.477 162 K HA 0.885 5.205 4.320 0.001 0.000 0.255 162 K C -1.480 175.122 176.600 0.004 0.000 0.952 162 K CA -0.896 55.345 56.287 -0.076 0.000 0.826 162 K CB 2.599 35.103 32.500 0.006 0.000 1.331 162 K HN 0.888 nan 8.250 nan 0.000 0.437 163 A N 1.988 124.842 122.820 0.056 0.000 2.539 163 A HA 0.652 4.973 4.320 0.001 0.000 0.296 163 A C -1.550 176.192 177.584 0.264 0.000 1.073 163 A CA -0.849 51.300 52.037 0.187 0.000 0.700 163 A CB 1.346 20.493 19.000 0.245 0.000 1.296 163 A HN 0.703 nan 8.150 nan 0.000 0.405 164 N N 0.509 119.431 118.700 0.371 0.000 2.336 164 N HA 0.773 5.513 4.740 0.001 0.000 0.290 164 N C -1.577 174.224 175.510 0.484 0.000 1.058 164 N CA 0.004 53.247 53.050 0.321 0.000 0.865 164 N CB 2.345 40.972 38.487 0.234 0.000 1.581 164 N HN 0.734 nan 8.380 nan 0.000 0.480 165 F N -1.235 118.796 119.950 0.136 0.000 2.770 165 F HA 0.520 5.047 4.527 0.000 0.000 0.313 165 F C -1.505 174.331 175.800 0.061 0.000 1.154 165 F CA -1.082 56.970 58.000 0.087 0.000 0.923 165 F CB 1.280 40.272 39.000 -0.013 0.000 1.301 165 F HN 0.008 nan 8.300 nan 0.000 0.449 166 K N 2.454 122.947 120.400 0.156 0.000 2.413 166 K HA 0.581 4.901 4.320 0.001 0.000 0.257 166 K C -1.225 175.385 176.600 0.018 0.000 0.946 166 K CA -0.820 55.492 56.287 0.042 0.000 0.823 166 K CB 2.025 34.554 32.500 0.048 0.000 1.109 166 K HN 0.466 nan 8.250 nan 0.000 0.427 167 I N 3.125 123.600 120.570 -0.158 0.000 2.472 167 I HA 0.217 4.387 4.170 0.001 0.000 0.290 167 I C 0.350 176.309 176.117 -0.263 0.000 1.016 167 I CA -0.473 60.548 61.300 -0.464 0.000 1.348 167 I CB 1.179 38.782 38.000 -0.661 0.000 1.417 167 I HN 0.466 nan 8.210 nan 0.000 0.521 168 R N 5.386 125.840 120.500 -0.077 0.000 2.278 168 R HA 0.327 4.667 4.340 0.001 0.000 0.322 168 R C -0.816 175.379 176.300 -0.175 0.000 1.058 168 R CA -0.580 55.478 56.100 -0.070 0.000 0.991 168 R CB 0.283 30.584 30.300 0.003 0.000 1.140 168 R HN 0.529 nan 8.270 nan 0.000 0.518 169 H N 1.347 120.412 119.070 -0.007 0.000 2.723 169 H HA 0.150 4.707 4.556 0.001 0.000 0.294 169 H C -0.064 175.277 175.328 0.021 0.000 1.079 169 H CA -0.458 55.587 56.048 -0.004 0.000 1.411 169 H CB 0.690 30.493 29.762 0.069 0.000 1.439 169 H HN 0.279 nan 8.280 nan 0.000 0.474 170 N N 3.964 122.737 118.700 0.122 0.000 2.458 170 N HA 0.056 4.797 4.740 0.001 0.000 0.270 170 N C -0.071 175.497 175.510 0.095 0.000 1.102 170 N CA -0.189 52.912 53.050 0.085 0.000 0.967 170 N CB 1.015 39.534 38.487 0.054 0.000 1.078 170 N HN 0.430 nan 8.380 nan 0.000 0.471 171 I N 1.607 122.224 120.570 0.078 0.000 2.612 171 I HA 0.009 4.179 4.170 0.001 0.000 0.295 171 I C 1.968 178.120 176.117 0.058 0.000 1.011 171 I CA -0.341 60.999 61.300 0.067 0.000 1.326 171 I CB 0.714 38.747 38.000 0.055 0.000 1.427 171 I HN 0.619 nan 8.210 nan 0.000 0.537 172 E N 2.276 122.510 120.200 0.057 0.000 2.204 172 E HA -0.259 4.092 4.350 0.001 0.000 0.195 172 E C 0.760 177.384 176.600 0.040 0.000 0.990 172 E CA 1.405 57.836 56.400 0.052 0.000 0.821 172 E CB -0.160 29.571 29.700 0.052 0.000 0.750 172 E HN 0.725 nan 8.360 nan 0.000 0.477 173 D N 0.007 120.429 120.400 0.036 0.000 2.317 173 D HA 0.005 4.645 4.640 0.001 0.000 0.211 173 D C 1.502 177.819 176.300 0.027 0.000 0.966 173 D CA 1.028 55.045 54.000 0.029 0.000 0.876 173 D CB 0.394 41.209 40.800 0.025 0.000 0.927 173 D HN 0.400 nan 8.370 nan 0.000 0.519 174 G N -0.304 108.514 108.800 0.031 0.000 2.255 174 G HA2 -0.198 3.762 3.960 0.001 0.000 0.196 174 G HA3 -0.198 3.762 3.960 0.001 0.000 0.196 174 G C 0.422 175.338 174.900 0.027 0.000 0.998 174 G CA 0.263 45.379 45.100 0.027 0.000 0.656 174 G HN 0.749 nan 8.290 nan 0.000 0.490 175 S N -0.750 114.968 115.700 0.030 0.000 2.686 175 S HA 0.765 5.235 4.470 0.001 0.000 0.270 175 S C -0.092 174.532 174.600 0.040 0.000 1.194 175 S CA -0.164 58.054 58.200 0.031 0.000 0.990 175 S CB 2.285 65.503 63.200 0.030 0.000 1.029 175 S HN 1.011 nan 8.310 nan 0.000 0.560 176 V N 2.023 121.961 119.914 0.041 0.000 2.409 176 V HA 0.382 4.502 4.120 0.001 0.000 0.290 176 V C -0.478 175.657 176.094 0.069 0.000 1.017 176 V CA -0.580 61.751 62.300 0.051 0.000 0.841 176 V CB 1.105 32.947 31.823 0.031 0.000 1.003 176 V HN 0.930 nan 8.190 nan 0.000 0.426 177 Q N 4.855 124.721 119.800 0.110 0.000 2.293 177 Q HA 0.446 4.786 4.340 0.001 0.000 0.263 177 Q C -1.062 175.037 176.000 0.164 0.000 1.002 177 Q CA 0.342 56.235 55.803 0.150 0.000 0.910 177 Q CB 0.807 29.663 28.738 0.197 0.000 1.185 177 Q HN 0.697 nan 8.270 nan 0.000 0.401 178 L N 2.904 124.196 121.223 0.114 0.000 2.307 178 L HA 0.797 5.138 4.340 0.001 0.000 0.282 178 L C -0.376 176.504 176.870 0.016 0.000 1.051 178 L CA -1.134 53.738 54.840 0.053 0.000 0.804 178 L CB 1.618 43.687 42.059 0.017 0.000 1.197 178 L HN 0.730 nan 8.230 nan 0.000 0.431 179 A N 1.895 124.665 122.820 -0.085 0.000 2.310 179 A HA 0.351 4.671 4.320 0.001 0.000 0.304 179 A C -0.888 176.553 177.584 -0.238 0.000 1.231 179 A CA -0.583 51.241 52.037 -0.354 0.000 0.799 179 A CB 0.763 19.507 19.000 -0.426 0.000 1.162 179 A HN 0.656 nan 8.150 nan 0.000 0.486 180 D N 1.578 121.792 120.400 -0.309 0.000 2.343 180 D HA 0.262 4.903 4.640 0.001 0.000 0.255 180 D C -0.749 175.335 176.300 -0.360 0.000 1.187 180 D CA 0.540 54.409 54.000 -0.219 0.000 0.875 180 D CB 0.360 41.060 40.800 -0.167 0.000 1.136 180 D HN 0.563 nan 8.370 nan 0.000 0.469 181 H N 2.697 121.493 119.070 -0.457 0.000 2.541 181 H HA 0.220 4.776 4.556 0.000 0.000 0.316 181 H C -0.909 174.219 175.328 -0.334 0.000 1.043 181 H CA -0.574 55.115 56.048 -0.598 0.000 1.232 181 H CB 0.734 29.601 29.762 -1.491 0.000 1.406 181 H HN 0.279 nan 8.280 nan 0.000 0.469 182 Y N 3.098 123.278 120.300 -0.201 0.000 2.334 182 Y HA 0.356 4.907 4.550 0.000 0.000 0.336 182 Y C -0.766 175.128 175.900 -0.011 0.000 0.960 182 Y CA -0.763 57.289 58.100 -0.081 0.000 1.164 182 Y CB 0.932 39.352 38.460 -0.067 0.000 1.155 182 Y HN 0.623 nan 8.280 nan 0.000 0.478 183 Q N 4.762 124.285 119.800 -0.462 0.000 2.345 183 Q HA 0.483 4.824 4.340 0.001 0.000 0.268 183 Q C -1.752 173.948 176.000 -0.501 0.000 1.054 183 Q CA -0.935 54.657 55.803 -0.352 0.000 0.835 183 Q CB 1.989 30.750 28.738 0.038 0.000 1.339 183 Q HN 0.836 nan 8.270 nan 0.000 0.447 184 Q N 2.470 122.077 119.800 -0.321 0.000 2.268 184 Q HA 0.406 4.746 4.340 0.001 0.000 0.266 184 Q C -1.918 174.020 176.000 -0.104 0.000 1.006 184 Q CA -0.496 55.165 55.803 -0.236 0.000 0.824 184 Q CB 1.562 30.155 28.738 -0.242 0.000 1.306 184 Q HN 0.673 nan 8.270 nan 0.000 0.424 185 N N 1.165 119.778 118.700 -0.144 0.000 2.258 185 N HA 0.610 5.351 4.740 0.001 0.000 0.299 185 N C -1.719 173.729 175.510 -0.104 0.000 1.047 185 N CA -0.272 52.719 53.050 -0.097 0.000 0.814 185 N CB 2.461 40.824 38.487 -0.207 0.000 1.413 185 N HN 0.349 nan 8.380 nan 0.000 0.478 186 T N 1.773 116.402 114.554 0.125 0.000 2.912 186 T HA 0.517 4.868 4.350 0.001 0.000 0.299 186 T C -2.811 172.103 174.700 0.356 0.000 1.052 186 T CA -1.216 60.995 62.100 0.184 0.000 0.996 186 T CB 2.164 71.101 68.868 0.114 0.000 1.070 186 T HN 0.293 nan 8.240 nan 0.000 0.465 187 P HA 0.319 nan 4.420 nan 0.000 0.271 187 P C 0.280 177.690 177.300 0.184 0.000 1.218 187 P CA -0.265 63.007 63.100 0.286 0.000 0.780 187 P CB 1.163 32.986 31.700 0.206 0.000 0.901 188 I N 0.379 121.036 120.570 0.145 0.000 2.867 188 I HA 0.075 4.246 4.170 0.001 0.000 0.265 188 I C 1.590 177.747 176.117 0.067 0.000 1.162 188 I CA 0.567 61.925 61.300 0.096 0.000 1.471 188 I CB -0.369 37.675 38.000 0.072 0.000 1.123 188 I HN 0.412 nan 8.210 nan 0.000 0.440 189 G N 0.325 109.160 108.800 0.058 0.000 2.476 189 G HA2 0.137 4.098 3.960 0.001 0.000 0.286 189 G HA3 0.137 4.098 3.960 0.001 0.000 0.286 189 G C -0.355 174.570 174.900 0.040 0.000 1.177 189 G CA -0.256 44.867 45.100 0.039 0.000 0.870 189 G HN 0.147 nan 8.290 nan 0.000 0.528 190 D N -0.080 120.337 120.400 0.029 0.000 2.347 190 D HA 0.126 4.766 4.640 0.001 0.000 0.213 190 D C 1.736 178.049 176.300 0.022 0.000 0.985 190 D CA 0.599 54.615 54.000 0.028 0.000 0.879 190 D CB 0.189 41.002 40.800 0.021 0.000 0.919 190 D HN 0.508 nan 8.370 nan 0.000 0.526 191 G N 1.532 110.341 108.800 0.016 0.000 2.664 191 G HA2 0.297 4.257 3.960 0.001 0.000 0.242 191 G HA3 0.297 4.257 3.960 0.001 0.000 0.242 191 G C -2.023 172.884 174.900 0.011 0.000 1.225 191 G CA -0.898 44.207 45.100 0.007 0.000 0.849 191 G HN -0.011 nan 8.290 nan 0.000 0.581 192 P HA 0.349 nan 4.420 nan 0.000 0.278 192 P C -0.138 177.159 177.300 -0.004 0.000 1.238 192 P CA -0.228 62.876 63.100 0.007 0.000 0.794 192 P CB 1.555 33.254 31.700 -0.001 0.000 0.955 193 V N 0.151 120.074 119.914 0.016 0.000 3.158 193 V HA 0.544 4.664 4.120 0.001 0.000 0.315 193 V C -0.322 175.781 176.094 0.014 0.000 1.148 193 V CA -1.332 60.965 62.300 -0.006 0.000 1.042 193 V CB 1.480 33.322 31.823 0.032 0.000 1.101 193 V HN 0.282 nan 8.190 nan 0.000 0.448 194 L N 2.095 123.313 121.223 -0.008 0.000 2.260 194 L HA 0.463 4.803 4.340 0.001 0.000 0.289 194 L C -0.574 176.332 176.870 0.059 0.000 1.057 194 L CA -0.281 54.545 54.840 -0.023 0.000 0.811 194 L CB 0.965 42.962 42.059 -0.102 0.000 1.184 194 L HN 0.495 nan 8.230 nan 0.000 0.429 195 L N 6.110 127.332 121.223 -0.001 0.000 2.260 195 L HA 0.397 4.738 4.340 0.001 0.000 0.289 195 L C -1.938 174.894 176.870 -0.064 0.000 1.057 195 L CA -1.829 52.998 54.840 -0.023 0.000 0.811 195 L CB 0.713 42.754 42.059 -0.031 0.000 1.184 195 L HN 0.372 nan 8.230 nan 0.000 0.429 196 P HA 0.262 nan 4.420 nan 0.000 0.276 196 P C -0.738 176.652 177.300 0.150 0.000 1.261 196 P CA -0.580 62.548 63.100 0.046 0.000 0.800 196 P CB 1.001 32.870 31.700 0.281 0.000 1.066 197 D N -0.291 120.315 120.400 0.344 0.000 2.348 197 D HA 0.139 4.779 4.640 0.001 0.000 0.272 197 D C 0.208 176.716 176.300 0.347 0.000 1.237 197 D CA 0.094 54.275 54.000 0.303 0.000 1.042 197 D CB -0.058 40.944 40.800 0.338 0.000 1.117 197 D HN 0.268 nan 8.370 nan 0.000 0.548 198 N N 0.787 119.647 118.700 0.266 0.000 2.472 198 N HA 0.200 4.940 4.740 0.001 0.000 0.277 198 N C -0.035 175.679 175.510 0.341 0.000 1.081 198 N CA 0.022 53.227 53.050 0.259 0.000 0.973 198 N CB 0.808 39.399 38.487 0.173 0.000 1.105 198 N HN 0.484 nan 8.380 nan 0.000 0.470 199 H N -0.476 118.708 119.070 0.189 0.000 2.888 199 H HA 0.336 4.893 4.556 0.000 0.000 0.267 199 H C -1.505 173.976 175.328 0.254 0.000 1.482 199 H CA -0.760 55.383 56.048 0.158 0.000 1.165 199 H CB 0.833 30.584 29.762 -0.018 0.000 1.866 199 H HN 0.524 nan 8.280 nan 0.000 0.599 200 Y N -0.577 119.663 120.300 -0.099 0.000 2.638 200 Y HA 0.649 5.199 4.550 0.000 0.000 0.335 200 Y C -2.005 173.771 175.900 -0.207 0.000 1.155 200 Y CA -1.452 56.479 58.100 -0.281 0.000 1.046 200 Y CB 1.328 39.533 38.460 -0.425 0.000 1.303 200 Y HN 0.527 nan 8.280 nan 0.000 0.460 201 L N 2.924 124.071 121.223 -0.127 0.000 2.276 201 L HA 0.451 4.791 4.340 0.001 0.000 0.286 201 L C 0.100 176.939 176.870 -0.051 0.000 1.024 201 L CA -0.864 53.878 54.840 -0.163 0.000 0.826 201 L CB 1.759 43.728 42.059 -0.149 0.000 1.211 201 L HN 0.795 nan 8.230 nan 0.000 0.422 202 S N 2.559 118.237 115.700 -0.036 0.000 2.405 202 S HA 0.268 4.739 4.470 0.001 0.000 0.291 202 S C 0.081 174.687 174.600 0.010 0.000 1.137 202 S CA -0.471 57.764 58.200 0.059 0.000 1.061 202 S CB 0.185 63.439 63.200 0.090 0.000 1.001 202 S HN 0.669 nan 8.310 nan 0.000 0.507 203 T N 3.533 118.090 114.554 0.006 0.000 2.888 203 T HA 0.614 4.965 4.350 0.001 0.000 0.284 203 T C -0.875 173.881 174.700 0.093 0.000 1.017 203 T CA -0.658 61.462 62.100 0.035 0.000 1.022 203 T CB 1.334 70.191 68.868 -0.018 0.000 1.013 203 T HN 0.703 nan 8.240 nan 0.000 0.465 204 Q N 1.602 121.478 119.800 0.127 0.000 2.359 204 Q HA 0.673 5.013 4.340 0.001 0.000 0.274 204 Q C -1.288 174.800 176.000 0.146 0.000 1.074 204 Q CA -1.009 54.888 55.803 0.155 0.000 0.810 204 Q CB 2.753 31.587 28.738 0.159 0.000 1.342 204 Q HN 0.759 nan 8.270 nan 0.000 0.427 205 S N 0.478 116.271 115.700 0.154 0.000 2.569 205 S HA 0.889 5.360 4.470 0.001 0.000 0.280 205 S C -1.473 173.170 174.600 0.072 0.000 1.111 205 S CA -0.858 57.373 58.200 0.051 0.000 0.887 205 S CB 1.933 65.064 63.200 -0.115 0.000 1.095 205 S HN 0.661 nan 8.310 nan 0.000 0.476 206 A N 2.355 125.177 122.820 0.004 0.000 2.375 206 A HA 0.738 5.059 4.320 0.001 0.000 0.295 206 A C -1.187 176.356 177.584 -0.067 0.000 1.066 206 A CA -0.645 51.392 52.037 -0.000 0.000 0.722 206 A CB 0.564 19.581 19.000 0.028 0.000 1.206 206 A HN 0.727 nan 8.150 nan 0.000 0.435 207 L N 2.433 123.575 121.223 -0.136 0.000 2.309 207 L HA 0.781 5.122 4.340 0.001 0.000 0.282 207 L C 0.543 177.327 176.870 -0.143 0.000 1.036 207 L CA -0.419 54.264 54.840 -0.261 0.000 0.806 207 L CB 1.712 43.379 42.059 -0.654 0.000 1.220 207 L HN 0.888 nan 8.230 nan 0.000 0.429 208 S N 1.591 117.312 115.700 0.034 0.000 2.819 208 S HA 0.721 5.191 4.470 0.001 0.000 0.299 208 S C -1.230 173.445 174.600 0.126 0.000 1.192 208 S CA -1.110 57.187 58.200 0.163 0.000 0.847 208 S CB 2.501 65.738 63.200 0.062 0.000 1.224 208 S HN 0.419 nan 8.310 nan 0.000 0.537 209 K N 0.621 121.050 120.400 0.048 0.000 2.435 209 K HA 0.505 4.825 4.320 0.001 0.000 0.251 209 K C -1.893 174.779 176.600 0.119 0.000 0.954 209 K CA -0.501 55.761 56.287 -0.042 0.000 0.820 209 K CB 1.904 34.346 32.500 -0.096 0.000 1.292 209 K HN 0.776 nan 8.250 nan 0.000 0.436 210 D N 2.655 123.267 120.400 0.352 0.000 2.313 210 D HA 0.207 4.847 4.640 0.001 0.000 0.239 210 D C -1.619 174.758 176.300 0.128 0.000 1.142 210 D CA -2.154 51.956 54.000 0.184 0.000 0.847 210 D CB 1.399 42.262 40.800 0.104 0.000 1.082 210 D HN 0.036 nan 8.370 nan 0.000 0.480 211 P HA -0.064 nan 4.420 nan 0.000 0.220 211 P C 0.610 177.915 177.300 0.009 0.000 1.148 211 P CA 0.751 63.873 63.100 0.038 0.000 0.803 211 P CB 0.386 32.099 31.700 0.022 0.000 0.782 212 N N -0.325 118.367 118.700 -0.013 0.000 2.412 212 N HA -0.036 4.705 4.740 0.001 0.000 0.184 212 N C 0.513 175.975 175.510 -0.080 0.000 1.101 212 N CA 0.354 53.382 53.050 -0.037 0.000 0.881 212 N CB 0.068 38.533 38.487 -0.035 0.000 0.969 212 N HN 0.233 nan 8.380 nan 0.000 0.459 213 E N 1.514 121.629 120.200 -0.141 0.000 2.194 213 E HA 0.113 4.464 4.350 0.001 0.000 0.284 213 E C 0.414 176.877 176.600 -0.228 0.000 1.035 213 E CA 0.044 56.266 56.400 -0.297 0.000 0.836 213 E CB 0.774 30.033 29.700 -0.734 0.000 1.070 213 E HN -0.046 nan 8.360 nan 0.000 0.401 214 K N 3.227 123.542 120.400 -0.142 0.000 2.323 214 K HA 0.150 4.471 4.320 0.001 0.000 0.197 214 K C 0.381 176.965 176.600 -0.026 0.000 1.043 214 K CA 0.149 56.400 56.287 -0.059 0.000 0.997 214 K CB 0.321 32.801 32.500 -0.034 0.000 0.807 214 K HN 0.361 nan 8.250 nan 0.000 0.497 215 R N 1.400 121.867 120.500 -0.054 0.000 2.637 215 R HA 0.038 4.378 4.340 0.001 0.000 0.269 215 R C -0.222 176.176 176.300 0.164 0.000 1.089 215 R CA -0.476 55.647 56.100 0.039 0.000 1.177 215 R CB 0.300 30.623 30.300 0.038 0.000 1.091 215 R HN -0.063 nan 8.270 nan 0.000 0.540 216 D N 1.506 122.054 120.400 0.248 0.000 2.371 216 D HA 0.030 4.670 4.640 0.001 0.000 0.256 216 D C -0.521 176.131 176.300 0.586 0.000 1.193 216 D CA 0.475 54.715 54.000 0.400 0.000 0.881 216 D CB 0.357 41.355 40.800 0.331 0.000 1.143 216 D HN 0.493 nan 8.370 nan 0.000 0.473 217 H N 1.618 120.793 119.070 0.174 0.000 2.947 217 H HA 0.559 5.115 4.556 0.001 0.000 0.290 217 H C -1.536 173.242 175.328 -0.918 0.000 1.430 217 H CA -1.258 54.658 56.048 -0.220 0.000 1.189 217 H CB 0.797 30.486 29.762 -0.123 0.000 1.875 217 H HN 0.413 nan 8.280 nan 0.000 0.568 218 M N 1.956 120.947 119.600 -1.014 0.000 2.238 218 M HA 0.423 4.904 4.480 0.001 0.000 0.278 218 M C -2.066 174.081 176.300 -0.254 0.000 1.040 218 M CA -0.691 54.130 55.300 -0.799 0.000 0.969 218 M CB 1.761 33.760 32.600 -1.001 0.000 1.694 218 M HN 0.366 nan 8.290 nan 0.000 0.472 219 V N 5.705 125.528 119.914 -0.153 0.000 2.439 219 V HA 0.600 4.721 4.120 0.001 0.000 0.282 219 V C -0.651 175.416 176.094 -0.045 0.000 1.039 219 V CA -0.582 61.679 62.300 -0.064 0.000 0.913 219 V CB 1.544 33.350 31.823 -0.028 0.000 0.983 219 V HN 0.843 nan 8.190 nan 0.000 0.460 220 L N 5.617 126.813 121.223 -0.045 0.000 2.431 220 L HA 0.767 5.108 4.340 0.001 0.000 0.266 220 L C -1.400 175.414 176.870 -0.095 0.000 0.978 220 L CA -0.597 54.216 54.840 -0.044 0.000 0.822 220 L CB 2.013 44.100 42.059 0.048 0.000 1.310 220 L HN 0.649 nan 8.230 nan 0.000 0.409 221 L N 4.144 125.301 121.223 -0.110 0.000 2.362 221 L HA 0.641 4.981 4.340 0.001 0.000 0.275 221 L C -1.073 175.677 176.870 -0.200 0.000 0.998 221 L CA 0.095 54.827 54.840 -0.181 0.000 0.820 221 L CB 1.697 43.670 42.059 -0.143 0.000 1.270 221 L HN 0.775 nan 8.230 nan 0.000 0.415 222 E N 3.601 123.605 120.200 -0.327 0.000 2.340 222 E HA 0.462 4.812 4.350 0.001 0.000 0.273 222 E C -2.017 174.331 176.600 -0.421 0.000 0.891 222 E CA -0.650 55.603 56.400 -0.245 0.000 0.757 222 E CB 1.807 31.424 29.700 -0.138 0.000 1.231 222 E HN 0.495 nan 8.360 nan 0.000 0.439 223 F N 2.142 122.094 119.950 0.004 0.000 2.536 223 F HA 0.410 4.938 4.527 0.000 0.000 0.322 223 F C -0.807 174.995 175.800 0.005 0.000 1.144 223 F CA -0.608 57.402 58.000 0.016 0.000 0.924 223 F CB 2.135 41.147 39.000 0.020 0.000 1.181 223 F HN 0.158 nan 8.300 nan 0.000 0.438 224 V N 2.575 122.600 119.914 0.185 0.000 2.525 224 V HA 0.617 4.737 4.120 0.001 0.000 0.299 224 V C -0.560 175.559 176.094 0.042 0.000 1.034 224 V CA -0.604 61.740 62.300 0.073 0.000 0.863 224 V CB 1.999 33.830 31.823 0.012 0.000 0.999 224 V HN 0.762 nan 8.190 nan 0.000 0.423 225 T N 3.709 118.250 114.554 -0.023 0.000 2.848 225 T HA 0.725 5.075 4.350 0.001 0.000 0.285 225 T C 0.067 174.628 174.700 -0.231 0.000 0.995 225 T CA -0.322 61.722 62.100 -0.093 0.000 0.970 225 T CB 1.828 70.661 68.868 -0.057 0.000 0.976 225 T HN 0.934 nan 8.240 nan 0.000 0.441 226 A N 2.192 124.775 122.820 -0.396 0.000 2.354 226 A HA 0.902 5.223 4.320 0.001 0.000 0.269 226 A C 0.312 177.602 177.584 -0.489 0.000 1.109 226 A CA -0.262 51.435 52.037 -0.567 0.000 0.800 226 A CB 0.250 18.556 19.000 -1.156 0.000 1.045 226 A HN 1.175 nan 8.150 nan 0.000 0.489 227 A N 0.289 122.724 122.820 -0.641 0.000 2.733 227 A HA 0.877 5.197 4.320 0.001 0.000 0.299 227 A C 0.869 178.097 177.584 -0.594 0.000 1.252 227 A CA 0.030 51.720 52.037 -0.579 0.000 0.677 227 A CB -0.065 18.592 19.000 -0.573 0.000 1.361 227 A HN 2.577 nan 8.150 nan 0.000 0.528 228 G N -1.357 107.277 108.800 -0.276 0.000 2.345 228 G HA2 -0.138 3.823 3.960 0.001 0.000 0.218 228 G HA3 -0.138 3.823 3.960 0.001 0.000 0.218 228 G C 0.165 175.132 174.900 0.111 0.000 1.058 228 G CA 0.228 45.394 45.100 0.110 0.000 0.632 228 G HN 0.980 nan 8.290 nan 0.000 0.508 229 I N 2.712 123.302 120.570 0.032 0.000 2.392 229 I HA 0.522 4.693 4.170 0.001 0.000 0.295 229 I C 0.800 177.043 176.117 0.209 0.000 0.985 229 I CA -0.137 61.197 61.300 0.057 0.000 1.221 229 I CB 1.876 39.794 38.000 -0.136 0.000 1.366 229 I HN 0.345 nan 8.210 nan 0.000 0.467 230 T N 2.051 116.699 114.554 0.157 0.000 2.925 230 T HA 0.610 4.961 4.350 0.001 0.000 0.285 230 T C -0.529 174.241 174.700 0.117 0.000 1.021 230 T CA -0.549 61.599 62.100 0.080 0.000 1.042 230 T CB 2.124 71.008 68.868 0.027 0.000 1.037 230 T HN 0.748 nan 8.240 nan 0.000 0.481 231 H N 0.000 118.923 119.070 -0.245 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 55.946 56.048 -0.171 0.000 1.023 231 H CB 0.000 29.781 29.762 0.032 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496