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 3ogo_1_B DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKQHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE MADKQKNGIK VNFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGI 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 0.000 176.576 176.600 -0.041 0.000 0.988 3 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 3 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 4 G N 1.691 110.476 108.800 -0.025 0.000 2.408 4 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 4 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 4 G C 1.079 176.041 174.900 0.103 0.000 1.150 4 G CA 1.220 46.327 45.100 0.012 0.000 0.776 4 G HN 0.606 nan 8.290 nan 0.000 0.542 5 E N 0.793 121.059 120.200 0.109 0.000 2.401 5 E HA -0.134 4.216 4.350 0.001 0.000 0.199 5 E C 1.683 178.383 176.600 0.167 0.000 1.023 5 E CA 1.104 57.622 56.400 0.196 0.000 0.859 5 E CB -0.308 29.431 29.700 0.064 0.000 0.780 5 E HN 0.584 nan 8.360 nan 0.000 0.523 6 E N 0.674 120.901 120.200 0.045 0.000 2.427 6 E HA -0.012 4.338 4.350 0.001 0.000 0.196 6 E C 1.834 178.392 176.600 -0.069 0.000 1.028 6 E CA 0.316 56.713 56.400 -0.006 0.000 0.864 6 E CB 0.025 29.702 29.700 -0.038 0.000 0.813 6 E HN 0.380 nan 8.360 nan 0.000 0.514 7 L N -0.369 120.753 121.223 -0.169 0.000 2.478 7 L HA 0.003 4.344 4.340 0.001 0.000 0.223 7 L C 0.915 177.480 176.870 -0.508 0.000 1.140 7 L CA 0.579 55.146 54.840 -0.456 0.000 0.842 7 L CB 0.092 41.645 42.059 -0.844 0.000 0.953 7 L HN 0.131 nan 8.230 nan 0.000 0.452 8 F N -1.541 118.424 119.950 0.026 0.000 2.668 8 F HA 0.067 4.594 4.527 0.001 0.000 0.301 8 F C 2.169 178.017 175.800 0.080 0.000 1.106 8 F CA 0.038 58.084 58.000 0.078 0.000 1.289 8 F CB -0.303 38.712 39.000 0.025 0.000 1.006 8 F HN -0.016 nan 8.300 nan 0.000 0.535 9 T N -2.526 112.118 114.554 0.151 0.000 2.915 9 T HA 0.118 4.468 4.350 0.001 0.000 0.269 9 T C 1.411 176.179 174.700 0.115 0.000 1.071 9 T CA 1.040 63.205 62.100 0.108 0.000 1.132 9 T CB -0.311 68.589 68.868 0.054 0.000 0.878 9 T HN 0.264 nan 8.240 nan 0.000 0.479 10 G N 0.381 109.258 108.800 0.128 0.000 3.135 10 G HA2 0.570 4.531 3.960 0.001 0.000 0.159 10 G HA3 0.570 4.531 3.960 0.001 0.000 0.159 10 G C -1.215 173.797 174.900 0.186 0.000 1.244 10 G CA -0.609 44.571 45.100 0.134 0.000 0.965 10 G HN 0.229 nan 8.290 nan 0.000 0.599 11 V N 0.471 120.476 119.914 0.153 0.000 2.394 11 V HA 0.505 4.625 4.120 0.001 0.000 0.282 11 V C -0.369 175.817 176.094 0.153 0.000 1.031 11 V CA -0.445 61.948 62.300 0.156 0.000 0.881 11 V CB 1.205 33.087 31.823 0.098 0.000 0.982 11 V HN 0.372 nan 8.190 nan 0.000 0.451 12 V N 7.579 127.621 119.914 0.214 0.000 2.495 12 V HA 0.433 4.553 4.120 0.001 0.000 0.298 12 V C -2.436 173.722 176.094 0.107 0.000 1.031 12 V CA -2.216 60.223 62.300 0.231 0.000 0.871 12 V CB 2.098 34.200 31.823 0.464 0.000 0.988 12 V HN 0.719 nan 8.190 nan 0.000 0.432 13 P HA 0.385 nan 4.420 nan 0.000 0.276 13 P C -0.720 176.562 177.300 -0.031 0.000 1.235 13 P CA 0.090 63.185 63.100 -0.009 0.000 0.772 13 P CB 0.587 32.289 31.700 0.002 0.000 0.871 14 I N 3.255 123.769 120.570 -0.093 0.000 2.562 14 I HA 0.509 4.679 4.170 0.001 0.000 0.301 14 I C -0.193 175.870 176.117 -0.090 0.000 1.003 14 I CA -0.900 60.344 61.300 -0.094 0.000 1.127 14 I CB 1.727 39.623 38.000 -0.174 0.000 1.304 14 I HN 0.151 nan 8.210 nan 0.000 0.446 15 L N 5.991 127.180 121.223 -0.057 0.000 2.476 15 L HA 0.609 4.949 4.340 0.001 0.000 0.269 15 L C -1.424 175.448 176.870 0.003 0.000 0.965 15 L CA -0.390 54.425 54.840 -0.042 0.000 0.845 15 L CB 1.886 43.925 42.059 -0.033 0.000 1.259 15 L HN 0.275 nan 8.230 nan 0.000 0.403 16 V N 3.570 123.505 119.914 0.035 0.000 2.604 16 V HA 0.656 4.777 4.120 0.001 0.000 0.305 16 V C -0.893 175.284 176.094 0.139 0.000 1.043 16 V CA -0.664 61.712 62.300 0.126 0.000 0.888 16 V CB 1.982 33.976 31.823 0.284 0.000 0.995 16 V HN 0.628 nan 8.190 nan 0.000 0.429 17 E N 3.955 124.226 120.200 0.118 0.000 2.260 17 E HA 0.555 4.906 4.350 0.001 0.000 0.266 17 E C -1.532 175.119 176.600 0.084 0.000 0.887 17 E CA -0.653 55.805 56.400 0.098 0.000 0.777 17 E CB 2.976 32.709 29.700 0.055 0.000 1.205 17 E HN 0.508 nan 8.360 nan 0.000 0.414 18 L N 2.525 123.800 121.223 0.087 0.000 2.409 18 L HA 0.511 4.852 4.340 0.001 0.000 0.272 18 L C -1.378 175.456 176.870 -0.059 0.000 0.980 18 L CA -0.368 54.490 54.840 0.030 0.000 0.826 18 L CB 1.597 43.702 42.059 0.076 0.000 1.268 18 L HN 0.178 nan 8.230 nan 0.000 0.407 19 D N 3.971 124.287 120.400 -0.140 0.000 2.256 19 D HA 0.697 5.338 4.640 0.001 0.000 0.240 19 D C -0.214 175.811 176.300 -0.459 0.000 1.062 19 D CA 0.018 53.859 54.000 -0.265 0.000 0.832 19 D CB 2.107 42.805 40.800 -0.171 0.000 1.135 19 D HN 0.806 nan 8.370 nan 0.000 0.484 20 G N 0.551 108.794 108.800 -0.929 0.000 2.519 20 G HA2 0.485 4.445 3.960 0.001 0.000 0.307 20 G HA3 0.485 4.445 3.960 0.001 0.000 0.307 20 G C -1.343 173.032 174.900 -0.875 0.000 1.266 20 G CA -0.492 43.870 45.100 -1.229 0.000 0.970 20 G HN 0.283 nan 8.290 nan 0.000 0.481 21 D N 0.715 120.868 120.400 -0.412 0.000 2.478 21 D HA 0.365 5.006 4.640 0.001 0.000 0.240 21 D C -1.216 175.078 176.300 -0.010 0.000 1.364 21 D CA -0.208 53.703 54.000 -0.148 0.000 0.987 21 D CB 1.816 42.546 40.800 -0.117 0.000 1.328 21 D HN 0.168 nan 8.370 nan 0.000 0.584 22 V N 4.403 124.380 119.914 0.106 0.000 2.409 22 V HA 0.303 4.424 4.120 0.001 0.000 0.291 22 V C 0.505 176.679 176.094 0.133 0.000 1.020 22 V CA -0.787 61.583 62.300 0.117 0.000 0.848 22 V CB 1.334 33.177 31.823 0.034 0.000 0.990 22 V HN 0.643 nan 8.190 nan 0.000 0.430 23 N N 3.928 122.714 118.700 0.143 0.000 2.696 23 N HA -0.236 4.504 4.740 0.001 0.000 0.249 23 N C 1.187 176.608 175.510 -0.148 0.000 1.090 23 N CA 1.908 55.000 53.050 0.070 0.000 0.716 23 N CB -0.942 37.638 38.487 0.155 0.000 1.020 23 N HN 1.457 nan 8.380 nan 0.000 0.548 24 G N -2.015 106.717 108.800 -0.113 0.000 2.199 24 G HA2 -0.320 3.641 3.960 0.001 0.000 0.254 24 G HA3 -0.320 3.641 3.960 0.001 0.000 0.254 24 G C -0.316 174.452 174.900 -0.220 0.000 0.982 24 G CA 0.306 45.297 45.100 -0.181 0.000 0.632 24 G HN 0.649 nan 8.290 nan 0.000 0.529 25 H N 1.831 120.922 119.070 0.034 0.000 2.911 25 H HA 0.330 4.886 4.556 0.001 0.000 0.273 25 H C 0.782 176.176 175.328 0.110 0.000 1.157 25 H CA 0.164 56.245 56.048 0.055 0.000 1.402 25 H CB 0.374 30.157 29.762 0.035 0.000 1.463 25 H HN 0.401 nan 8.280 nan 0.000 0.475 26 K N 2.940 123.424 120.400 0.139 0.000 2.168 26 K HA 0.407 4.727 4.320 0.001 0.000 0.258 26 K C -0.180 176.522 176.600 0.170 0.000 1.010 26 K CA -0.192 56.119 56.287 0.041 0.000 0.929 26 K CB 0.920 33.403 32.500 -0.027 0.000 0.998 26 K HN 0.450 nan 8.250 nan 0.000 0.479 27 F N -3.063 116.858 119.950 -0.047 0.000 2.799 27 F HA 0.465 4.992 4.527 0.001 0.000 0.316 27 F C -1.385 174.383 175.800 -0.053 0.000 1.155 27 F CA -1.024 56.940 58.000 -0.059 0.000 0.916 27 F CB 1.135 40.072 39.000 -0.106 0.000 1.294 27 F HN 0.289 nan 8.300 nan 0.000 0.447 28 S N 0.768 116.570 115.700 0.170 0.000 2.570 28 S HA 0.873 5.343 4.470 0.001 0.000 0.286 28 S C -1.520 173.218 174.600 0.229 0.000 1.099 28 S CA -0.802 57.454 58.200 0.094 0.000 0.913 28 S CB 2.247 65.473 63.200 0.044 0.000 1.085 28 S HN 0.672 nan 8.310 nan 0.000 0.480 29 V N 1.590 121.637 119.914 0.221 0.000 2.709 29 V HA 0.696 4.817 4.120 0.001 0.000 0.308 29 V C -0.431 175.831 176.094 0.279 0.000 1.062 29 V CA -0.575 61.913 62.300 0.313 0.000 0.901 29 V CB 2.056 34.111 31.823 0.386 0.000 1.003 29 V HN 0.795 nan 8.190 nan 0.000 0.425 30 S N 2.274 118.146 115.700 0.288 0.000 2.473 30 S HA 0.870 5.340 4.470 0.001 0.000 0.307 30 S C -0.097 174.625 174.600 0.203 0.000 1.094 30 S CA -0.034 58.288 58.200 0.204 0.000 1.070 30 S CB 1.429 64.700 63.200 0.118 0.000 1.019 30 S HN 1.182 nan 8.310 nan 0.000 0.480 31 G N 2.337 111.200 108.800 0.104 0.000 2.563 31 G HA2 0.689 4.649 3.960 0.001 0.000 0.302 31 G HA3 0.689 4.649 3.960 0.001 0.000 0.302 31 G C -1.399 173.342 174.900 -0.266 0.000 1.301 31 G CA -0.540 44.412 45.100 -0.247 0.000 0.965 31 G HN 0.674 nan 8.290 nan 0.000 0.480 32 E N 0.056 120.026 120.200 -0.383 0.000 2.430 32 E HA 0.735 5.085 4.350 0.001 0.000 0.279 32 E C -0.237 176.184 176.600 -0.298 0.000 1.003 32 E CA -0.145 56.097 56.400 -0.263 0.000 0.801 32 E CB 1.637 31.242 29.700 -0.158 0.000 1.313 32 E HN 1.557 nan 8.360 nan 0.000 0.459 33 G N 1.117 109.783 108.800 -0.222 0.000 2.513 33 G HA2 0.290 4.251 3.960 0.001 0.000 0.182 33 G HA3 0.290 4.251 3.960 0.001 0.000 0.182 33 G C -1.518 173.270 174.900 -0.187 0.000 1.190 33 G CA 0.051 45.026 45.100 -0.209 0.000 0.987 33 G HN 0.850 nan 8.290 nan 0.000 0.479 34 E N -1.148 118.920 120.200 -0.220 0.000 2.390 34 E HA 0.584 4.935 4.350 0.001 0.000 0.280 34 E C -0.488 175.895 176.600 -0.361 0.000 0.992 34 E CA -0.751 55.512 56.400 -0.229 0.000 0.790 34 E CB 1.642 31.267 29.700 -0.124 0.000 1.248 34 E HN 1.258 nan 8.360 nan 0.000 0.447 35 G N 0.450 108.939 108.800 -0.518 0.000 2.448 35 G HA2 0.483 4.443 3.960 0.001 0.000 0.324 35 G HA3 0.483 4.443 3.960 0.001 0.000 0.324 35 G C -1.365 173.506 174.900 -0.048 0.000 1.203 35 G CA -0.435 44.221 45.100 -0.739 0.000 0.954 35 G HN 0.450 nan 8.290 nan 0.000 0.480 36 D N 1.175 121.647 120.400 0.121 0.000 2.363 36 D HA 0.419 5.060 4.640 0.001 0.000 0.258 36 D C 1.198 177.708 176.300 0.349 0.000 1.259 36 D CA -0.141 54.031 54.000 0.286 0.000 0.921 36 D CB 1.139 42.093 40.800 0.256 0.000 1.201 36 D HN 0.349 nan 8.370 nan 0.000 0.524 37 A N 1.918 125.007 122.820 0.449 0.000 2.024 37 A HA -0.147 4.173 4.320 0.001 0.000 0.220 37 A C 2.023 179.707 177.584 0.168 0.000 1.164 37 A CA 1.675 53.899 52.037 0.311 0.000 0.643 37 A CB -0.405 18.732 19.000 0.229 0.000 0.806 37 A HN 0.514 nan 8.150 nan 0.000 0.451 38 T N -1.266 113.358 114.554 0.117 0.000 2.737 38 T HA -0.192 4.158 4.350 0.001 0.000 0.269 38 T C 0.930 175.445 174.700 -0.309 0.000 1.040 38 T CA 1.943 63.967 62.100 -0.126 0.000 1.142 38 T CB -0.405 68.323 68.868 -0.233 0.000 0.861 38 T HN 0.686 nan 8.240 nan 0.000 0.456 39 Y N -0.220 120.167 120.300 0.144 0.000 2.584 39 Y HA 0.452 5.003 4.550 0.001 0.000 0.254 39 Y C 1.542 177.565 175.900 0.205 0.000 1.177 39 Y CA -0.733 57.463 58.100 0.161 0.000 1.216 39 Y CB 0.042 38.613 38.460 0.184 0.000 1.172 39 Y HN 0.199 nan 8.280 nan 0.000 0.529 40 G N 1.958 110.912 108.800 0.255 0.000 2.395 40 G HA2 -0.363 3.598 3.960 0.001 0.000 0.300 40 G HA3 -0.363 3.598 3.960 0.001 0.000 0.300 40 G C 0.039 175.044 174.900 0.175 0.000 0.998 40 G CA 0.647 45.870 45.100 0.206 0.000 1.046 40 G HN 0.408 nan 8.290 nan 0.000 0.513 41 K N -0.080 120.385 120.400 0.108 0.000 2.323 41 K HA 0.702 5.023 4.320 0.001 0.000 0.259 41 K C 0.054 176.513 176.600 -0.236 0.000 0.947 41 K CA -1.069 55.101 56.287 -0.196 0.000 0.819 41 K CB 0.819 33.240 32.500 -0.132 0.000 1.109 41 K HN 0.156 nan 8.250 nan 0.000 0.429 42 L N 3.453 124.473 121.223 -0.339 0.000 2.317 42 L HA 0.498 4.839 4.340 0.001 0.000 0.281 42 L C -0.317 176.375 176.870 -0.296 0.000 1.024 42 L CA -0.866 53.788 54.840 -0.311 0.000 0.810 42 L CB 2.068 43.982 42.059 -0.241 0.000 1.240 42 L HN 0.780 nan 8.230 nan 0.000 0.427 43 T N 1.352 115.754 114.554 -0.252 0.000 2.809 43 T HA 0.816 5.167 4.350 0.001 0.000 0.284 43 T C -0.667 173.909 174.700 -0.206 0.000 0.992 43 T CA -0.657 61.323 62.100 -0.201 0.000 0.957 43 T CB 1.342 70.110 68.868 -0.166 0.000 0.942 43 T HN 0.334 nan 8.240 nan 0.000 0.439 44 L N 1.570 122.677 121.223 -0.194 0.000 2.415 44 L HA 0.702 5.042 4.340 0.001 0.000 0.256 44 L C -0.662 176.010 176.870 -0.329 0.000 1.010 44 L CA -1.031 53.616 54.840 -0.321 0.000 0.826 44 L CB 2.821 44.626 42.059 -0.424 0.000 1.405 44 L HN 0.682 nan 8.230 nan 0.000 0.410 45 K N 1.220 121.339 120.400 -0.469 0.000 2.397 45 K HA 0.687 5.007 4.320 0.001 0.000 0.253 45 K C -1.864 174.452 176.600 -0.474 0.000 0.932 45 K CA -0.362 55.733 56.287 -0.320 0.000 0.795 45 K CB 1.250 33.648 32.500 -0.171 0.000 1.159 45 K HN 0.324 nan 8.250 nan 0.000 0.424 46 F N 4.286 124.165 119.950 -0.118 0.000 2.508 46 F HA 0.509 5.036 4.527 0.000 0.000 0.325 46 F C -0.073 175.719 175.800 -0.013 0.000 1.090 46 F CA -1.032 56.934 58.000 -0.057 0.000 0.945 46 F CB 1.396 40.356 39.000 -0.065 0.000 1.156 46 F HN 0.177 nan 8.300 nan 0.000 0.463 47 I N 2.117 122.902 120.570 0.358 0.000 2.465 47 I HA 0.153 4.324 4.170 0.001 0.000 0.291 47 I C -0.467 175.955 176.117 0.508 0.000 1.014 47 I CA -0.864 60.654 61.300 0.364 0.000 1.093 47 I CB 1.545 39.661 38.000 0.194 0.000 1.267 47 I HN 0.608 nan 8.210 nan 0.000 0.431 48 C N 6.396 126.034 119.300 0.563 0.000 2.520 48 C HA 0.201 4.662 4.460 0.001 0.000 0.369 48 C C 1.846 176.966 174.990 0.217 0.000 1.244 48 C CA -0.080 59.138 59.018 0.332 0.000 1.677 48 C CB -1.109 26.740 27.740 0.182 0.000 2.324 48 C HN 0.955 nan 8.230 nan 0.000 0.557 49 T N 0.868 115.533 114.554 0.185 0.000 3.148 49 T HA -0.046 4.304 4.350 0.001 0.000 0.253 49 T C 1.119 175.877 174.700 0.097 0.000 1.134 49 T CA 1.126 63.303 62.100 0.127 0.000 1.051 49 T CB -0.419 68.514 68.868 0.109 0.000 0.959 49 T HN 0.837 nan 8.240 nan 0.000 0.525 50 T N -2.394 112.223 114.554 0.105 0.000 3.092 50 T HA 0.631 4.981 4.350 0.001 0.000 0.258 50 T C 1.465 176.205 174.700 0.066 0.000 1.031 50 T CA 0.099 62.248 62.100 0.082 0.000 0.925 50 T CB 0.265 69.192 68.868 0.097 0.000 1.036 50 T HN 0.717 nan 8.240 nan 0.000 0.544 51 G N 2.002 110.844 108.800 0.070 0.000 2.938 51 G HA2 -0.163 3.797 3.960 0.001 0.000 0.234 51 G HA3 -0.163 3.797 3.960 0.001 0.000 0.234 51 G C -0.555 174.368 174.900 0.038 0.000 1.707 51 G CA -0.314 44.816 45.100 0.051 0.000 1.299 51 G HN 0.686 nan 8.290 nan 0.000 0.515 52 K N 0.845 121.244 120.400 -0.002 0.000 2.213 52 K HA 0.664 4.984 4.320 0.001 0.000 0.270 52 K C -0.377 176.149 176.600 -0.124 0.000 1.002 52 K CA -0.806 55.450 56.287 -0.053 0.000 0.868 52 K CB 1.223 33.681 32.500 -0.070 0.000 1.093 52 K HN 0.436 nan 8.250 nan 0.000 0.454 53 L N 7.495 128.577 121.223 -0.235 0.000 2.410 53 L HA 0.202 4.543 4.340 0.001 0.000 0.273 53 L C -1.972 174.678 176.870 -0.367 0.000 1.144 53 L CA -1.433 53.118 54.840 -0.482 0.000 0.863 53 L CB 1.037 42.594 42.059 -0.836 0.000 1.140 53 L HN 0.668 nan 8.230 nan 0.000 0.463 54 P HA 0.036 nan 4.420 nan 0.000 0.245 54 P C -0.642 176.401 177.300 -0.427 0.000 1.206 54 P CA 0.399 63.316 63.100 -0.305 0.000 0.781 54 P CB 0.130 31.649 31.700 -0.301 0.000 0.994 55 V N -5.756 113.821 119.914 -0.563 0.000 3.102 55 V HA 0.741 4.861 4.120 0.001 0.000 0.312 55 V C -3.139 172.701 176.094 -0.423 0.000 1.135 55 V CA -3.361 58.574 62.300 -0.609 0.000 1.022 55 V CB 1.763 33.258 31.823 -0.546 0.000 1.056 55 V HN -0.357 nan 8.190 nan 0.000 0.436 56 P HA 0.216 nan 4.420 nan 0.000 0.271 56 P C -0.108 177.172 177.300 -0.032 0.000 1.216 56 P CA 0.206 63.271 63.100 -0.058 0.000 0.771 56 P CB 0.403 32.072 31.700 -0.052 0.000 0.864 57 W N 4.503 125.838 121.300 0.057 0.000 2.308 57 W HA -0.149 4.511 4.660 0.001 0.000 0.301 57 W C -0.722 175.812 176.519 0.026 0.000 1.220 57 W CA 1.429 58.797 57.345 0.038 0.000 1.240 57 W CB -2.263 27.287 29.460 0.149 0.000 1.142 57 W HN 0.550 nan 8.180 nan 0.000 0.521 58 P HA -0.136 nan 4.420 nan 0.000 0.223 58 P C 1.531 179.042 177.300 0.351 0.000 1.151 58 P CA 2.284 65.576 63.100 0.319 0.000 0.787 58 P CB -0.449 31.467 31.700 0.361 0.000 0.788 59 T N -3.802 110.848 114.554 0.160 0.000 3.072 59 T HA 0.004 4.354 4.350 0.001 0.000 0.266 59 T C 1.447 176.416 174.700 0.448 0.000 1.127 59 T CA 0.785 63.045 62.100 0.266 0.000 1.107 59 T CB -0.861 68.061 68.868 0.091 0.000 0.910 59 T HN 0.087 nan 8.240 nan 0.000 0.513 60 L N 0.215 121.596 121.223 0.264 0.000 2.616 60 L HA 0.229 4.569 4.340 0.001 0.000 0.229 60 L C 2.425 179.364 176.870 0.114 0.000 1.110 60 L CA -0.104 54.848 54.840 0.187 0.000 0.884 60 L CB -0.120 41.968 42.059 0.049 0.000 1.115 60 L HN 0.115 nan 8.230 nan 0.000 0.481 61 V N 0.715 120.676 119.914 0.078 0.000 2.220 61 V HA -0.378 3.742 4.120 0.001 0.000 0.250 61 V C 2.797 178.887 176.094 -0.008 0.000 1.056 61 V CA 2.905 65.130 62.300 -0.126 0.000 1.016 61 V CB -1.194 30.303 31.823 -0.544 0.000 0.639 61 V HN 0.673 nan 8.190 nan 0.000 0.446 62 T N -2.636 112.014 114.554 0.159 0.000 2.737 62 T HA -0.271 4.080 4.350 0.001 0.000 0.269 62 T C 1.741 176.583 174.700 0.236 0.000 1.040 62 T CA 2.258 64.500 62.100 0.236 0.000 1.142 62 T CB -0.921 68.206 68.868 0.431 0.000 0.861 62 T HN 0.483 nan 8.240 nan 0.000 0.456 63 T N 2.017 116.716 114.554 0.242 0.000 2.777 63 T HA 0.187 4.537 4.350 0.001 0.000 0.266 63 T C 1.092 175.872 174.700 0.132 0.000 1.040 63 T CA 0.469 62.685 62.100 0.193 0.000 1.141 63 T CB -0.545 68.426 68.868 0.172 0.000 0.868 63 T HN 0.312 nan 8.240 nan 0.000 0.444 69 Q N 0.443 120.209 119.800 -0.056 0.000 2.488 69 Q HA -0.064 4.276 4.340 0.001 0.000 0.211 69 Q C 2.101 177.806 176.000 -0.491 0.000 0.967 69 Q CA 1.728 57.261 55.803 -0.451 0.000 0.926 69 Q CB -0.008 28.095 28.738 -1.058 0.000 0.992 69 Q HN 1.120 nan 8.270 nan 0.000 0.506 70 C N -1.284 117.885 119.300 -0.218 0.000 2.422 70 C HA -0.043 4.417 4.460 0.001 0.000 0.286 70 C C 1.595 176.217 174.990 -0.612 0.000 1.412 70 C CA -0.178 58.639 59.018 -0.336 0.000 1.786 70 C CB -1.402 26.146 27.740 -0.320 0.000 1.835 70 C HN 0.258 nan 8.230 nan 0.000 0.533 71 F N 2.149 121.997 119.950 -0.169 0.000 2.732 71 F HA 0.208 4.736 4.527 0.001 0.000 0.303 71 F C 1.510 177.270 175.800 -0.068 0.000 1.110 71 F CA -0.068 57.878 58.000 -0.091 0.000 1.355 71 F CB -0.444 38.557 39.000 0.001 0.000 1.081 71 F HN 0.052 nan 8.300 nan 0.000 0.565 72 S N 0.741 116.452 115.700 0.019 0.000 2.573 72 S HA 0.090 4.560 4.470 0.001 0.000 0.277 72 S C 0.502 175.130 174.600 0.047 0.000 1.346 72 S CA -0.596 57.604 58.200 0.000 0.000 1.034 72 S CB 0.639 63.794 63.200 -0.075 0.000 0.879 72 S HN 0.278 nan 8.310 nan 0.000 0.528 73 R N 1.769 122.269 120.500 0.001 0.000 2.220 73 R HA 0.172 4.513 4.340 0.001 0.000 0.340 73 R C -1.552 174.698 176.300 -0.084 0.000 1.076 73 R CA -0.212 55.897 56.100 0.014 0.000 0.920 73 R CB 0.027 30.344 30.300 0.029 0.000 1.062 73 R HN 0.600 nan 8.270 nan 0.000 0.469 74 Y N 6.645 126.923 120.300 -0.037 0.000 2.477 74 Y HA 0.251 4.802 4.550 0.001 0.000 0.349 74 Y C -1.714 174.133 175.900 -0.089 0.000 0.977 74 Y CA -2.125 55.935 58.100 -0.067 0.000 1.214 74 Y CB 0.991 39.419 38.460 -0.053 0.000 1.124 74 Y HN 0.582 nan 8.280 nan 0.000 0.521 75 P HA -0.052 nan 4.420 nan 0.000 0.269 75 P C 0.480 177.760 177.300 -0.034 0.000 1.217 75 P CA 0.027 63.104 63.100 -0.038 0.000 0.783 75 P CB 0.956 32.623 31.700 -0.056 0.000 0.898 76 D N 0.506 120.926 120.400 0.034 0.000 2.133 76 D HA -0.223 4.418 4.640 0.001 0.000 0.192 76 D C 1.487 177.820 176.300 0.055 0.000 1.001 76 D CA 1.556 55.584 54.000 0.048 0.000 0.844 76 D CB -0.595 40.245 40.800 0.066 0.000 0.944 76 D HN 0.654 nan 8.370 nan 0.000 0.447 77 H N -0.565 118.528 119.070 0.037 0.000 2.568 77 H HA 0.044 4.601 4.556 0.001 0.000 0.275 77 H C 1.128 176.504 175.328 0.080 0.000 1.028 77 H CA 0.522 56.595 56.048 0.043 0.000 1.173 77 H CB -0.239 29.538 29.762 0.025 0.000 1.335 77 H HN 0.240 nan 8.280 nan 0.000 0.614 78 M N -0.082 119.413 119.600 -0.174 0.000 2.268 78 M HA 0.122 4.602 4.480 0.001 0.000 0.355 78 M C 1.343 177.696 176.300 0.089 0.000 0.938 78 M CA -0.210 55.080 55.300 -0.016 0.000 1.025 78 M CB 0.764 33.262 32.600 -0.171 0.000 1.773 78 M HN -0.033 nan 8.290 nan 0.000 0.613 79 K N 1.611 122.019 120.400 0.014 0.000 2.242 79 K HA -0.211 4.110 4.320 0.001 0.000 0.206 79 K C 1.823 178.339 176.600 -0.140 0.000 1.045 79 K CA 1.469 57.730 56.287 -0.044 0.000 0.930 79 K CB -0.282 32.200 32.500 -0.029 0.000 0.726 79 K HN 0.572 nan 8.250 nan 0.000 0.462 80 Q N 0.256 119.970 119.800 -0.143 0.000 2.472 80 Q HA -0.116 4.224 4.340 0.001 0.000 0.208 80 Q C 0.685 176.427 176.000 -0.429 0.000 0.958 80 Q CA 1.215 56.856 55.803 -0.271 0.000 0.932 80 Q CB 0.006 28.573 28.738 -0.286 0.000 1.007 80 Q HN 0.542 nan 8.270 nan 0.000 0.508 81 H N 0.111 119.034 119.070 -0.244 0.000 2.652 81 H HA 0.162 4.718 4.556 0.001 0.000 0.274 81 H C -0.354 174.698 175.328 -0.461 0.000 1.021 81 H CA -0.209 55.665 56.048 -0.290 0.000 1.187 81 H CB 0.699 30.236 29.762 -0.374 0.000 1.505 81 H HN 0.221 nan 8.280 nan 0.000 0.530 82 D N 1.207 121.219 120.400 -0.645 0.000 2.508 82 D HA -0.065 4.576 4.640 0.001 0.000 0.224 82 D C 1.022 177.095 176.300 -0.378 0.000 1.171 82 D CA -0.346 53.101 54.000 -0.923 0.000 1.006 82 D CB -0.438 39.812 40.800 -0.917 0.000 1.073 82 D HN 0.144 nan 8.370 nan 0.000 0.513 83 F N 3.305 122.999 119.950 -0.427 0.000 2.102 83 F HA -0.172 4.355 4.527 0.000 0.000 0.298 83 F C 1.318 176.901 175.800 -0.362 0.000 1.105 83 F CA 1.347 59.100 58.000 -0.411 0.000 1.239 83 F CB -0.246 38.431 39.000 -0.538 0.000 0.991 83 F HN 0.189 nan 8.300 nan 0.000 0.474 84 F N 1.287 121.135 119.950 -0.171 0.000 2.065 84 F HA -0.234 4.293 4.527 0.001 0.000 0.298 84 F C 2.412 178.090 175.800 -0.204 0.000 1.112 84 F CA 2.033 59.878 58.000 -0.258 0.000 1.212 84 F CB -1.112 37.849 39.000 -0.065 0.000 0.975 84 F HN -0.105 nan 8.300 nan 0.000 0.476 85 K N 0.141 120.504 120.400 -0.062 0.000 2.103 85 K HA -0.109 4.211 4.320 0.001 0.000 0.204 85 K C 2.304 178.901 176.600 -0.005 0.000 1.052 85 K CA 1.463 57.716 56.287 -0.057 0.000 0.945 85 K CB -0.484 31.895 32.500 -0.201 0.000 0.722 85 K HN 0.351 nan 8.250 nan 0.000 0.443 86 S N 1.069 116.664 115.700 -0.175 0.000 2.419 86 S HA -0.088 4.382 4.470 0.001 0.000 0.233 86 S C 2.018 176.507 174.600 -0.185 0.000 1.016 86 S CA 0.980 59.071 58.200 -0.181 0.000 0.974 86 S CB -0.138 62.923 63.200 -0.232 0.000 0.786 86 S HN 0.263 nan 8.310 nan 0.000 0.492 87 A N 1.022 123.676 122.820 -0.277 0.000 2.238 87 A HA 0.428 4.748 4.320 0.001 0.000 0.208 87 A C 0.793 178.394 177.584 0.029 0.000 1.177 87 A CA -0.045 51.894 52.037 -0.162 0.000 0.804 87 A CB -0.349 18.499 19.000 -0.253 0.000 0.823 87 A HN 0.488 nan 8.150 nan 0.000 0.482 88 M N -0.192 119.458 119.600 0.083 0.000 2.314 88 M HA 0.295 4.776 4.480 0.001 0.000 0.342 88 M C -2.021 174.290 176.300 0.017 0.000 1.171 88 M CA -2.416 52.973 55.300 0.147 0.000 1.098 88 M CB 0.502 33.297 32.600 0.325 0.000 1.559 88 M HN -0.075 nan 8.290 nan 0.000 0.459 89 P HA 0.188 nan 4.420 nan 0.000 0.267 89 P C 0.370 177.745 177.300 0.124 0.000 1.289 89 P CA 0.397 63.535 63.100 0.063 0.000 0.866 89 P CB 0.342 31.973 31.700 -0.115 0.000 1.309 90 E N 0.257 120.500 120.200 0.071 0.000 2.268 90 E HA 0.209 4.560 4.350 0.001 0.000 0.195 90 E C 1.242 177.886 176.600 0.073 0.000 0.995 90 E CA 0.936 57.374 56.400 0.064 0.000 0.836 90 E CB -0.460 29.267 29.700 0.045 0.000 0.763 90 E HN 0.255 nan 8.360 nan 0.000 0.491 91 G N -0.095 108.761 108.800 0.092 0.000 2.660 91 G HA2 -0.173 3.787 3.960 0.001 0.000 0.247 91 G HA3 -0.173 3.787 3.960 0.001 0.000 0.247 91 G C -1.017 173.962 174.900 0.131 0.000 1.328 91 G CA -0.451 44.679 45.100 0.050 0.000 0.884 91 G HN 0.260 nan 8.290 nan 0.000 0.531 92 Y N -3.230 117.147 120.300 0.128 0.000 2.588 92 Y HA 0.754 5.305 4.550 0.001 0.000 0.343 92 Y C -0.154 175.851 175.900 0.175 0.000 1.065 92 Y CA -1.579 56.626 58.100 0.175 0.000 1.038 92 Y CB 1.191 39.815 38.460 0.274 0.000 1.297 92 Y HN 0.731 nan 8.280 nan 0.000 0.467 93 V N 2.745 122.889 119.914 0.383 0.000 2.407 93 V HA 0.359 4.479 4.120 0.001 0.000 0.278 93 V C -0.487 175.828 176.094 0.368 0.000 1.037 93 V CA -0.494 61.970 62.300 0.274 0.000 0.900 93 V CB 1.169 33.101 31.823 0.183 0.000 0.983 93 V HN 0.841 nan 8.190 nan 0.000 0.459 94 Q N 4.000 123.998 119.800 0.329 0.000 2.341 94 Q HA 0.497 4.837 4.340 0.001 0.000 0.268 94 Q C -0.957 175.173 176.000 0.217 0.000 1.013 94 Q CA -0.479 55.523 55.803 0.332 0.000 0.798 94 Q CB 1.554 30.553 28.738 0.435 0.000 1.253 94 Q HN 0.814 nan 8.270 nan 0.000 0.457 95 E N 3.462 123.771 120.200 0.182 0.000 2.222 95 E HA 0.557 4.907 4.350 0.001 0.000 0.267 95 E C -1.022 175.655 176.600 0.129 0.000 0.884 95 E CA -0.851 55.629 56.400 0.133 0.000 0.764 95 E CB 2.174 31.937 29.700 0.104 0.000 1.169 95 E HN 0.429 nan 8.360 nan 0.000 0.413 96 R N 1.012 121.573 120.500 0.101 0.000 2.771 96 R HA 0.520 4.861 4.340 0.001 0.000 0.274 96 R C -1.086 175.217 176.300 0.004 0.000 0.987 96 R CA -0.804 55.340 56.100 0.073 0.000 0.908 96 R CB 2.542 32.891 30.300 0.082 0.000 1.213 96 R HN 0.389 nan 8.270 nan 0.000 0.468 97 T N 2.691 117.217 114.554 -0.048 0.000 2.840 97 T HA 0.500 4.850 4.350 0.001 0.000 0.287 97 T C -0.239 174.233 174.700 -0.380 0.000 0.991 97 T CA -0.473 61.492 62.100 -0.225 0.000 0.964 97 T CB 0.905 69.617 68.868 -0.260 0.000 0.954 97 T HN 0.314 nan 8.240 nan 0.000 0.438 98 I N 3.717 123.974 120.570 -0.521 0.000 2.355 98 I HA 0.401 4.572 4.170 0.001 0.000 0.288 98 I C -0.873 174.804 176.117 -0.732 0.000 0.999 98 I CA -0.717 60.166 61.300 -0.696 0.000 1.163 98 I CB 0.952 38.498 38.000 -0.757 0.000 1.316 98 I HN 0.519 nan 8.210 nan 0.000 0.454 99 F N 6.239 125.990 119.950 -0.332 0.000 2.371 99 F HA 0.388 4.915 4.527 0.001 0.000 0.363 99 F C -0.025 175.579 175.800 -0.328 0.000 1.122 99 F CA -0.427 57.434 58.000 -0.231 0.000 1.129 99 F CB 0.341 39.290 39.000 -0.085 0.000 1.173 99 F HN 0.218 nan 8.300 nan 0.000 0.489 100 F N 2.692 122.649 119.950 0.011 0.000 2.445 100 F HA 0.239 4.766 4.527 0.000 0.000 0.359 100 F C 0.712 176.530 175.800 0.030 0.000 1.101 100 F CA -0.839 57.175 58.000 0.024 0.000 1.177 100 F CB 0.640 39.642 39.000 0.003 0.000 1.110 100 F HN 0.294 nan 8.300 nan 0.000 0.522 101 K N 3.558 124.067 120.400 0.182 0.000 2.484 101 K HA -0.050 4.270 4.320 0.001 0.000 0.280 101 K C 0.221 176.877 176.600 0.094 0.000 1.013 101 K CA 0.453 56.804 56.287 0.107 0.000 1.029 101 K CB 0.004 32.554 32.500 0.084 0.000 0.902 101 K HN 0.655 nan 8.250 nan 0.000 0.481 102 D N 1.856 122.286 120.400 0.050 0.000 2.911 102 D HA -0.224 4.416 4.640 0.001 0.000 0.227 102 D C -0.444 175.869 176.300 0.022 0.000 1.164 102 D CA 1.449 55.466 54.000 0.029 0.000 0.782 102 D CB -0.562 40.256 40.800 0.031 0.000 1.094 102 D HN 0.715 nan 8.370 nan 0.000 0.425 103 D N -2.191 118.216 120.400 0.011 0.000 3.057 103 D HA 0.533 5.174 4.640 0.001 0.000 0.328 103 D C 0.735 176.874 176.300 -0.269 0.000 1.317 103 D CA 0.249 54.207 54.000 -0.070 0.000 0.973 103 D CB 0.530 41.340 40.800 0.016 0.000 1.424 103 D HN 0.005 nan 8.370 nan 0.000 0.569 104 G N -0.760 107.531 108.800 -0.849 0.000 2.516 104 G HA2 0.473 4.434 3.960 0.001 0.000 0.276 104 G HA3 0.473 4.434 3.960 0.001 0.000 0.276 104 G C -0.493 173.878 174.900 -0.882 0.000 1.390 104 G CA -0.164 44.081 45.100 -1.425 0.000 1.050 104 G HN 0.673 nan 8.290 nan 0.000 0.519 105 N N -3.038 115.312 118.700 -0.584 0.000 2.277 105 N HA 0.434 5.175 4.740 0.001 0.000 0.286 105 N C -1.817 173.874 175.510 0.302 0.000 1.140 105 N CA -0.833 52.162 53.050 -0.091 0.000 0.799 105 N CB 1.515 39.812 38.487 -0.317 0.000 1.596 105 N HN 0.317 nan 8.380 nan 0.000 0.473 106 Y N 0.244 120.663 120.300 0.199 0.000 2.352 106 Y HA 0.507 5.057 4.550 0.001 0.000 0.326 106 Y C 0.061 175.936 175.900 -0.042 0.000 1.166 106 Y CA -0.997 57.196 58.100 0.155 0.000 1.182 106 Y CB 1.513 40.092 38.460 0.199 0.000 1.216 106 Y HN 0.403 nan 8.280 nan 0.000 0.474 107 K N 1.915 122.401 120.400 0.145 0.000 2.426 107 K HA 0.527 4.847 4.320 0.001 0.000 0.254 107 K C -0.651 175.977 176.600 0.047 0.000 0.936 107 K CA -0.714 55.597 56.287 0.041 0.000 0.801 107 K CB 2.001 34.507 32.500 0.010 0.000 1.139 107 K HN 0.745 nan 8.250 nan 0.000 0.424 108 T N -0.079 114.505 114.554 0.050 0.000 2.908 108 T HA 0.559 4.910 4.350 0.001 0.000 0.290 108 T C -0.597 174.138 174.700 0.059 0.000 1.034 108 T CA -1.033 61.097 62.100 0.050 0.000 1.010 108 T CB 2.103 71.017 68.868 0.076 0.000 1.068 108 T HN 0.635 nan 8.240 nan 0.000 0.481 109 R N 1.086 121.617 120.500 0.052 0.000 2.514 109 R HA 0.706 5.046 4.340 0.001 0.000 0.296 109 R C -1.602 174.737 176.300 0.066 0.000 1.012 109 R CA -0.610 55.529 56.100 0.066 0.000 0.897 109 R CB 1.475 31.805 30.300 0.050 0.000 1.184 109 R HN 1.031 nan 8.270 nan 0.000 0.440 110 A N 3.470 126.346 122.820 0.093 0.000 2.469 110 A HA 0.581 4.901 4.320 0.001 0.000 0.299 110 A C -1.305 176.325 177.584 0.077 0.000 1.098 110 A CA -0.757 51.331 52.037 0.084 0.000 0.737 110 A CB 1.885 20.953 19.000 0.113 0.000 1.312 110 A HN 0.782 nan 8.150 nan 0.000 0.414 111 E N 0.610 120.830 120.200 0.033 0.000 2.191 111 E HA 0.484 4.834 4.350 0.001 0.000 0.263 111 E C -1.496 175.053 176.600 -0.084 0.000 0.881 111 E CA -0.612 55.782 56.400 -0.010 0.000 0.757 111 E CB 2.211 31.913 29.700 0.004 0.000 1.147 111 E HN 0.340 nan 8.360 nan 0.000 0.414 112 V N 4.827 124.591 119.914 -0.250 0.000 2.311 112 V HA 0.340 4.461 4.120 0.001 0.000 0.275 112 V C -0.075 175.825 176.094 -0.322 0.000 1.022 112 V CA -0.478 61.612 62.300 -0.351 0.000 0.830 112 V CB 0.380 31.820 31.823 -0.639 0.000 1.012 112 V HN 0.615 nan 8.190 nan 0.000 0.452 113 K N 3.324 123.630 120.400 -0.157 0.000 2.495 113 K HA 0.683 5.003 4.320 0.001 0.000 0.268 113 K C -1.388 175.180 176.600 -0.053 0.000 1.008 113 K CA -0.934 55.327 56.287 -0.042 0.000 0.882 113 K CB 1.896 34.397 32.500 0.002 0.000 1.443 113 K HN 0.197 nan 8.250 nan 0.000 0.447 114 F N 1.200 121.137 119.950 -0.022 0.000 2.396 114 F HA 0.247 4.774 4.527 0.000 0.000 0.343 114 F C 0.015 175.806 175.800 -0.016 0.000 1.104 114 F CA 0.033 58.020 58.000 -0.021 0.000 1.161 114 F CB 1.487 40.457 39.000 -0.049 0.000 1.146 114 F HN 0.439 nan 8.300 nan 0.000 0.522 115 E N 2.439 122.712 120.200 0.122 0.000 2.267 115 E HA 0.446 4.796 4.350 0.001 0.000 0.248 115 E C 0.408 177.065 176.600 0.095 0.000 0.899 115 E CA -0.330 56.119 56.400 0.081 0.000 0.764 115 E CB 1.364 31.082 29.700 0.031 0.000 1.227 115 E HN 0.856 nan 8.360 nan 0.000 0.421 116 G N 3.576 112.438 108.800 0.103 0.000 2.527 116 G HA2 -0.329 3.632 3.960 0.001 0.000 0.268 116 G HA3 -0.329 3.632 3.960 0.001 0.000 0.268 116 G C 0.319 175.314 174.900 0.158 0.000 1.175 116 G CA 0.150 45.303 45.100 0.088 0.000 0.962 116 G HN 0.585 nan 8.290 nan 0.000 0.560 117 D N 1.301 121.780 120.400 0.131 0.000 2.340 117 D HA 0.201 4.842 4.640 0.001 0.000 0.220 117 D C 1.079 177.528 176.300 0.247 0.000 1.039 117 D CA 1.198 55.309 54.000 0.186 0.000 0.866 117 D CB 0.014 40.870 40.800 0.094 0.000 0.913 117 D HN 0.366 nan 8.370 nan 0.000 0.523 118 T N 1.564 116.201 114.554 0.139 0.000 2.799 118 T HA 0.212 4.562 4.350 0.001 0.000 0.286 118 T C 0.138 174.688 174.700 -0.251 0.000 0.973 118 T CA -0.635 61.461 62.100 -0.008 0.000 1.035 118 T CB 1.996 70.856 68.868 -0.014 0.000 0.932 118 T HN -0.081 nan 8.240 nan 0.000 0.469 119 L N 5.131 126.116 121.223 -0.397 0.000 2.315 119 L HA 0.466 4.806 4.340 0.001 0.000 0.283 119 L C -0.880 175.870 176.870 -0.199 0.000 1.089 119 L CA -0.122 54.382 54.840 -0.560 0.000 0.833 119 L CB 0.466 42.345 42.059 -0.300 0.000 1.170 119 L HN 0.412 nan 8.230 nan 0.000 0.442 120 V N 5.347 125.154 119.914 -0.179 0.000 2.495 120 V HA 0.396 4.517 4.120 0.001 0.000 0.298 120 V C -0.210 175.857 176.094 -0.045 0.000 1.031 120 V CA -0.854 61.402 62.300 -0.073 0.000 0.871 120 V CB 2.065 33.856 31.823 -0.053 0.000 0.988 120 V HN 0.776 nan 8.190 nan 0.000 0.432 121 N N 4.161 122.864 118.700 0.005 0.000 2.524 121 N HA 0.421 5.161 4.740 0.001 0.000 0.261 121 N C -0.762 174.776 175.510 0.047 0.000 0.998 121 N CA -0.533 52.535 53.050 0.029 0.000 0.915 121 N CB 1.071 39.606 38.487 0.080 0.000 1.187 121 N HN 0.596 nan 8.380 nan 0.000 0.507 122 R N 3.405 123.923 120.500 0.030 0.000 2.343 122 R HA 0.562 4.903 4.340 0.001 0.000 0.320 122 R C -0.537 175.784 176.300 0.034 0.000 0.956 122 R CA -0.636 55.483 56.100 0.032 0.000 0.836 122 R CB 1.218 31.529 30.300 0.018 0.000 1.151 122 R HN 0.483 nan 8.270 nan 0.000 0.450 123 I N 1.310 121.900 120.570 0.034 0.000 2.646 123 I HA 0.311 4.482 4.170 0.001 0.000 0.299 123 I C -0.303 175.808 176.117 -0.011 0.000 1.036 123 I CA -0.752 60.564 61.300 0.028 0.000 1.074 123 I CB 2.395 40.421 38.000 0.044 0.000 1.258 123 I HN 0.406 nan 8.210 nan 0.000 0.430 124 E N 5.335 125.523 120.200 -0.020 0.000 2.187 124 E HA 0.664 5.014 4.350 0.001 0.000 0.268 124 E C -1.307 175.251 176.600 -0.069 0.000 0.896 124 E CA -0.736 55.627 56.400 -0.062 0.000 0.766 124 E CB 2.996 32.668 29.700 -0.047 0.000 1.142 124 E HN 0.402 nan 8.360 nan 0.000 0.408 125 L N 2.630 123.771 121.223 -0.136 0.000 2.354 125 L HA 0.666 5.006 4.340 0.001 0.000 0.269 125 L C -1.511 175.268 176.870 -0.152 0.000 1.005 125 L CA -0.809 53.946 54.840 -0.141 0.000 0.819 125 L CB 1.462 43.395 42.059 -0.209 0.000 1.311 125 L HN 0.389 nan 8.230 nan 0.000 0.423 126 K N 2.932 123.290 120.400 -0.070 0.000 2.581 126 K HA 0.697 5.017 4.320 0.001 0.000 0.249 126 K C -1.195 175.473 176.600 0.112 0.000 0.966 126 K CA -0.218 56.062 56.287 -0.012 0.000 0.811 126 K CB 1.915 34.415 32.500 0.000 0.000 1.223 126 K HN 0.691 nan 8.250 nan 0.000 0.438 127 G N 3.731 112.644 108.800 0.188 0.000 2.452 127 G HA2 0.729 4.689 3.960 0.001 0.000 0.324 127 G HA3 0.729 4.689 3.960 0.001 0.000 0.324 127 G C -0.945 174.212 174.900 0.428 0.000 1.214 127 G CA -0.805 44.593 45.100 0.497 0.000 0.947 127 G HN 0.630 nan 8.290 nan 0.000 0.478 128 I N -1.693 119.127 120.570 0.416 0.000 3.264 128 I HA 0.662 4.832 4.170 0.001 0.000 0.315 128 I C 0.351 176.525 176.117 0.096 0.000 1.154 128 I CA -1.045 60.408 61.300 0.255 0.000 0.962 128 I CB 2.148 40.219 38.000 0.119 0.000 1.265 128 I HN 0.526 nan 8.210 nan 0.000 0.463 129 D N 0.075 120.509 120.400 0.057 0.000 3.076 129 D HA -0.193 4.447 4.640 0.001 0.000 0.218 129 D C -0.587 175.627 176.300 -0.144 0.000 1.156 129 D CA 0.946 54.913 54.000 -0.055 0.000 0.921 129 D CB -0.439 40.295 40.800 -0.111 0.000 1.113 129 D HN 0.339 nan 8.370 nan 0.000 0.418 130 F N 1.093 121.066 119.950 0.039 0.000 2.389 130 F HA 0.248 4.775 4.527 0.000 0.000 0.337 130 F C 1.486 177.291 175.800 0.009 0.000 1.112 130 F CA 0.007 58.013 58.000 0.011 0.000 1.192 130 F CB 0.633 39.630 39.000 -0.005 0.000 1.185 130 F HN -0.372 nan 8.300 nan 0.000 0.552 131 K N 2.441 122.941 120.400 0.167 0.000 2.276 131 K HA 0.080 4.401 4.320 0.001 0.000 0.283 131 K C 0.683 177.340 176.600 0.096 0.000 1.044 131 K CA -0.441 55.904 56.287 0.097 0.000 0.944 131 K CB 0.923 33.458 32.500 0.057 0.000 1.012 131 K HN 0.558 nan 8.250 nan 0.000 0.472 132 E N 1.347 121.594 120.200 0.078 0.000 2.268 132 E HA -0.152 4.198 4.350 0.001 0.000 0.195 132 E C 0.063 176.679 176.600 0.026 0.000 0.995 132 E CA 1.221 57.661 56.400 0.067 0.000 0.836 132 E CB 0.140 29.887 29.700 0.077 0.000 0.763 132 E HN 0.509 nan 8.360 nan 0.000 0.491 133 D N -0.173 120.242 120.400 0.025 0.000 2.696 133 D HA 0.183 4.823 4.640 0.001 0.000 0.269 133 D C 0.252 176.556 176.300 0.007 0.000 1.319 133 D CA -0.092 53.913 54.000 0.009 0.000 0.826 133 D CB 0.210 41.018 40.800 0.013 0.000 1.086 133 D HN 0.033 nan 8.370 nan 0.000 0.481 134 G N -0.451 108.354 108.800 0.009 0.000 2.510 134 G HA2 0.008 3.968 3.960 0.001 0.000 0.280 134 G HA3 0.008 3.968 3.960 0.001 0.000 0.280 134 G C 1.131 176.015 174.900 -0.027 0.000 1.386 134 G CA -0.333 44.772 45.100 0.008 0.000 1.047 134 G HN 0.070 nan 8.290 nan 0.000 0.527 135 N N -0.912 117.772 118.700 -0.026 0.000 2.244 135 N HA -0.081 4.660 4.740 0.001 0.000 0.183 135 N C 2.090 177.509 175.510 -0.151 0.000 1.016 135 N CA 0.729 53.746 53.050 -0.055 0.000 0.866 135 N CB -0.128 38.349 38.487 -0.017 0.000 0.980 135 N HN 0.345 nan 8.380 nan 0.000 0.430 136 I N 0.846 121.288 120.570 -0.214 0.000 2.315 136 I HA -0.087 4.083 4.170 0.001 0.000 0.233 136 I C 2.237 178.063 176.117 -0.485 0.000 1.067 136 I CA 0.616 61.675 61.300 -0.402 0.000 1.376 136 I CB -0.628 37.037 38.000 -0.558 0.000 1.143 136 I HN -0.022 nan 8.210 nan 0.000 0.421 137 L N 0.342 121.342 121.223 -0.371 0.000 2.187 137 L HA -0.137 4.203 4.340 0.001 0.000 0.213 137 L C 2.200 178.880 176.870 -0.317 0.000 1.100 137 L CA 1.406 56.025 54.840 -0.370 0.000 0.765 137 L CB -1.017 40.937 42.059 -0.175 0.000 0.904 137 L HN 0.459 nan 8.230 nan 0.000 0.437 138 G N -2.975 105.706 108.800 -0.199 0.000 2.985 138 G HA2 -0.088 3.872 3.960 0.001 0.000 0.209 138 G HA3 -0.088 3.872 3.960 0.001 0.000 0.209 138 G C 0.294 175.192 174.900 -0.003 0.000 1.165 138 G CA -0.223 44.833 45.100 -0.074 0.000 0.776 138 G HN 0.550 nan 8.290 nan 0.000 0.541 139 H N -0.609 118.400 119.070 -0.101 0.000 2.827 139 H HA -0.106 4.450 4.556 0.001 0.000 0.330 139 H C 0.592 175.895 175.328 -0.042 0.000 1.236 139 H CA 1.247 57.244 56.048 -0.085 0.000 1.165 139 H CB -1.309 28.401 29.762 -0.087 0.000 1.532 139 H HN 0.482 nan 8.280 nan 0.000 0.434 140 K N 0.624 121.039 120.400 0.025 0.000 2.414 140 K HA 0.307 4.628 4.320 0.001 0.000 0.204 140 K C 0.696 177.323 176.600 0.045 0.000 1.026 140 K CA -0.094 56.215 56.287 0.038 0.000 1.108 140 K CB 1.177 33.689 32.500 0.020 0.000 0.855 140 K HN 0.140 nan 8.250 nan 0.000 0.517 141 L N 2.051 123.301 121.223 0.045 0.000 2.312 141 L HA 0.236 4.577 4.340 0.001 0.000 0.281 141 L C 0.428 177.369 176.870 0.119 0.000 1.070 141 L CA -0.429 54.453 54.840 0.069 0.000 0.805 141 L CB 0.911 42.986 42.059 0.027 0.000 1.174 141 L HN 0.153 nan 8.230 nan 0.000 0.434 142 E N 1.197 121.471 120.200 0.123 0.000 2.418 142 E HA -0.100 4.250 4.350 0.001 0.000 0.261 142 E C -0.909 175.813 176.600 0.204 0.000 1.070 142 E CA 0.107 56.595 56.400 0.146 0.000 0.931 142 E CB 0.546 30.314 29.700 0.114 0.000 0.954 142 E HN 0.333 nan 8.360 nan 0.000 0.439 143 Y N 4.270 124.626 120.300 0.093 0.000 2.636 143 Y HA 0.118 4.668 4.550 0.001 0.000 0.334 143 Y C -0.862 175.104 175.900 0.109 0.000 1.286 143 Y CA -0.325 57.838 58.100 0.105 0.000 1.688 143 Y CB -0.760 37.740 38.460 0.068 0.000 1.662 143 Y HN 0.474 nan 8.280 nan 0.000 0.465 144 N N 1.386 120.060 118.700 -0.042 0.000 3.046 144 N HA 0.322 5.062 4.740 0.001 0.000 0.243 144 N C -2.334 173.245 175.510 0.116 0.000 1.452 144 N CA -1.031 52.004 53.050 -0.025 0.000 0.882 144 N CB 1.172 39.684 38.487 0.041 0.000 1.425 144 N HN 0.197 nan 8.380 nan 0.000 0.517 145 Y N -0.534 119.749 120.300 -0.028 0.000 2.553 145 Y HA 0.556 5.107 4.550 0.001 0.000 0.347 145 Y C -0.876 175.039 175.900 0.025 0.000 1.019 145 Y CA -0.760 57.366 58.100 0.044 0.000 1.032 145 Y CB 1.891 40.376 38.460 0.043 0.000 1.284 145 Y HN 0.600 nan 8.280 nan 0.000 0.466 146 N N 0.304 118.845 118.700 -0.264 0.000 2.604 146 N HA 0.452 5.192 4.740 0.001 0.000 0.297 146 N C -1.514 173.748 175.510 -0.413 0.000 1.266 146 N CA -0.590 52.275 53.050 -0.307 0.000 0.961 146 N CB 1.616 39.854 38.487 -0.417 0.000 1.166 146 N HN 0.450 nan 8.380 nan 0.000 0.601 147 S N -0.508 114.851 115.700 -0.568 0.000 2.478 147 S HA 0.488 4.959 4.470 0.001 0.000 0.312 147 S C -0.992 173.258 174.600 -0.583 0.000 1.094 147 S CA -0.570 57.399 58.200 -0.385 0.000 1.081 147 S CB 0.564 63.665 63.200 -0.164 0.000 1.007 147 S HN 0.435 nan 8.310 nan 0.000 0.475 148 H N 0.837 119.865 119.070 -0.069 0.000 2.864 148 H HA 0.549 5.105 4.556 0.001 0.000 0.354 148 H C -0.609 174.618 175.328 -0.168 0.000 1.208 148 H CA -1.111 54.869 56.048 -0.114 0.000 1.191 148 H CB 0.900 30.589 29.762 -0.122 0.000 1.889 148 H HN 0.371 nan 8.280 nan 0.000 0.574 149 N N 0.666 119.306 118.700 -0.101 0.000 2.417 149 N HA 0.242 4.982 4.740 0.001 0.000 0.274 149 N C -1.165 174.014 175.510 -0.552 0.000 0.987 149 N CA -0.447 52.383 53.050 -0.366 0.000 0.912 149 N CB 2.242 40.338 38.487 -0.652 0.000 1.177 149 N HN 0.183 nan 8.380 nan 0.000 0.490 150 V N 3.898 123.499 119.914 -0.521 0.000 2.334 150 V HA 0.208 4.328 4.120 0.001 0.000 0.267 150 V C -0.609 175.268 176.094 -0.362 0.000 1.040 150 V CA -0.584 61.387 62.300 -0.549 0.000 0.866 150 V CB -0.635 30.788 31.823 -0.666 0.000 1.019 150 V HN 0.442 nan 8.190 nan 0.000 0.468 151 Y N 5.393 125.727 120.300 0.056 0.000 2.436 151 Y HA 0.479 5.030 4.550 0.001 0.000 0.343 151 Y C 0.499 176.410 175.900 0.017 0.000 1.008 151 Y CA -0.316 57.815 58.100 0.051 0.000 1.241 151 Y CB 0.440 38.926 38.460 0.043 0.000 1.153 151 Y HN 0.436 nan 8.280 nan 0.000 0.521 152 I N 4.737 125.326 120.570 0.032 0.000 2.607 152 I HA 0.563 4.733 4.170 0.001 0.000 0.305 152 I C -0.271 175.840 176.117 -0.011 0.000 0.995 152 I CA -0.924 60.337 61.300 -0.065 0.000 1.148 152 I CB 2.004 39.820 38.000 -0.306 0.000 1.323 152 I HN 0.588 nan 8.210 nan 0.000 0.461 153 M N 3.435 123.040 119.600 0.009 0.000 2.534 153 M HA 0.608 5.089 4.480 0.001 0.000 0.280 153 M C -1.794 174.502 176.300 -0.008 0.000 1.217 153 M CA -0.448 54.875 55.300 0.038 0.000 0.893 153 M CB 2.183 34.809 32.600 0.044 0.000 1.730 153 M HN 0.670 nan 8.290 nan 0.000 0.483 154 A N 1.620 124.445 122.820 0.007 0.000 2.316 154 A HA 0.493 4.813 4.320 0.001 0.000 0.284 154 A C -0.829 176.727 177.584 -0.046 0.000 1.115 154 A CA -0.187 51.827 52.037 -0.038 0.000 0.812 154 A CB 0.404 19.404 19.000 -0.001 0.000 1.064 154 A HN 0.742 nan 8.150 nan 0.000 0.489 155 D N 1.680 122.029 120.400 -0.084 0.000 2.434 155 D HA 0.183 4.824 4.640 0.001 0.000 0.275 155 D C 0.792 177.067 176.300 -0.042 0.000 1.172 155 D CA -0.380 53.587 54.000 -0.056 0.000 0.916 155 D CB 0.462 41.219 40.800 -0.070 0.000 1.041 155 D HN 0.472 nan 8.370 nan 0.000 0.501 156 K N 1.298 121.686 120.400 -0.020 0.000 2.059 156 K HA -0.227 4.093 4.320 0.001 0.000 0.212 156 K C 1.599 178.197 176.600 -0.002 0.000 1.050 156 K CA 1.258 57.540 56.287 -0.007 0.000 0.927 156 K CB -0.006 32.495 32.500 0.001 0.000 0.714 156 K HN 0.532 nan 8.250 nan 0.000 0.447 157 Q N 0.814 120.613 119.800 -0.002 0.000 2.084 157 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 157 Q C 1.752 177.756 176.000 0.007 0.000 0.978 157 Q CA 1.460 57.266 55.803 0.004 0.000 0.844 157 Q CB -0.104 28.637 28.738 0.005 0.000 0.898 157 Q HN 0.405 nan 8.270 nan 0.000 0.426 158 K N 0.338 120.738 120.400 0.001 0.000 2.444 158 K HA 0.025 4.345 4.320 0.001 0.000 0.193 158 K C 0.197 176.807 176.600 0.016 0.000 1.024 158 K CA 0.152 56.444 56.287 0.009 0.000 1.077 158 K CB 0.143 32.644 32.500 0.002 0.000 0.833 158 K HN 0.090 nan 8.250 nan 0.000 0.517 159 N N 0.533 119.238 118.700 0.008 0.000 2.758 159 N HA -0.154 4.587 4.740 0.001 0.000 0.248 159 N C -0.599 174.926 175.510 0.025 0.000 1.076 159 N CA 0.975 54.042 53.050 0.029 0.000 0.696 159 N CB -1.069 37.454 38.487 0.059 0.000 0.979 159 N HN 0.469 nan 8.380 nan 0.000 0.550 160 G N -0.988 107.748 108.800 -0.108 0.000 2.871 160 G HA2 0.682 4.643 3.960 0.001 0.000 0.282 160 G HA3 0.682 4.643 3.960 0.001 0.000 0.282 160 G C -0.583 173.990 174.900 -0.546 0.000 1.212 160 G CA -0.311 44.547 45.100 -0.402 0.000 0.812 160 G HN 0.592 nan 8.290 nan 0.000 0.547 161 I N -1.853 118.256 120.570 -0.768 0.000 2.797 161 I HA 0.861 5.031 4.170 0.001 0.000 0.307 161 I C -0.784 175.177 176.117 -0.260 0.000 1.033 161 I CA -1.148 59.851 61.300 -0.502 0.000 1.071 161 I CB 2.497 40.108 38.000 -0.649 0.000 1.255 161 I HN 0.555 nan 8.210 nan 0.000 0.445 162 K N 3.877 124.203 120.400 -0.123 0.000 2.397 162 K HA 0.742 5.063 4.320 0.001 0.000 0.253 162 K C -2.095 174.525 176.600 0.034 0.000 0.932 162 K CA -0.585 55.690 56.287 -0.020 0.000 0.795 162 K CB 2.361 34.867 32.500 0.009 0.000 1.159 162 K HN 0.641 nan 8.250 nan 0.000 0.424 163 V N 3.462 123.435 119.914 0.098 0.000 2.604 163 V HA 0.501 4.622 4.120 0.001 0.000 0.305 163 V C -0.779 175.428 176.094 0.188 0.000 1.043 163 V CA -0.936 61.469 62.300 0.175 0.000 0.888 163 V CB 1.879 33.857 31.823 0.257 0.000 0.995 163 V HN 0.915 nan 8.190 nan 0.000 0.429 164 N N 3.639 122.476 118.700 0.228 0.000 2.264 164 N HA 0.799 5.539 4.740 0.001 0.000 0.288 164 N C -1.353 174.337 175.510 0.299 0.000 1.094 164 N CA -0.280 52.817 53.050 0.077 0.000 0.817 164 N CB 3.253 41.719 38.487 -0.035 0.000 1.604 164 N HN 0.711 nan 8.380 nan 0.000 0.473 165 F N -1.530 118.382 119.950 -0.063 0.000 2.829 165 F HA 0.458 4.986 4.527 0.001 0.000 0.319 165 F C -1.987 173.749 175.800 -0.108 0.000 1.153 165 F CA -1.124 56.850 58.000 -0.043 0.000 0.912 165 F CB 1.036 39.979 39.000 -0.095 0.000 1.292 165 F HN 0.093 nan 8.300 nan 0.000 0.447 166 K N 2.584 123.017 120.400 0.054 0.000 2.413 166 K HA 0.629 4.950 4.320 0.001 0.000 0.257 166 K C -1.253 175.287 176.600 -0.100 0.000 0.946 166 K CA -0.776 55.469 56.287 -0.071 0.000 0.823 166 K CB 2.036 34.523 32.500 -0.021 0.000 1.109 166 K HN 0.470 nan 8.250 nan 0.000 0.427 167 I N 3.000 123.403 120.570 -0.277 0.000 2.440 167 I HA 0.282 4.453 4.170 0.001 0.000 0.294 167 I C 0.163 176.075 176.117 -0.343 0.000 0.995 167 I CA -0.595 60.372 61.300 -0.555 0.000 1.306 167 I CB 1.344 38.961 38.000 -0.639 0.000 1.407 167 I HN 0.482 nan 8.210 nan 0.000 0.501 168 R N 5.078 125.485 120.500 -0.156 0.000 2.275 168 R HA 0.339 4.679 4.340 0.001 0.000 0.326 168 R C -0.734 175.451 176.300 -0.192 0.000 0.973 168 R CA -0.636 55.405 56.100 -0.100 0.000 0.854 168 R CB 0.862 31.164 30.300 0.003 0.000 1.156 168 R HN 0.459 nan 8.270 nan 0.000 0.487 169 H N 2.190 121.279 119.070 0.032 0.000 2.652 169 H HA 0.161 4.718 4.556 0.001 0.000 0.298 169 H C -0.166 175.186 175.328 0.040 0.000 1.076 169 H CA -0.621 55.450 56.048 0.038 0.000 1.360 169 H CB 0.874 30.709 29.762 0.122 0.000 1.421 169 H HN 0.322 nan 8.280 nan 0.000 0.464 170 N N 3.469 122.254 118.700 0.141 0.000 2.452 170 N HA 0.037 4.777 4.740 0.001 0.000 0.266 170 N C 0.083 175.658 175.510 0.108 0.000 1.175 170 N CA -0.159 52.948 53.050 0.096 0.000 0.945 170 N CB 0.576 39.103 38.487 0.067 0.000 1.063 170 N HN 0.396 nan 8.380 nan 0.000 0.472 171 I N 1.393 122.016 120.570 0.089 0.000 2.499 171 I HA 0.045 4.215 4.170 0.001 0.000 0.296 171 I C 1.912 178.066 176.117 0.061 0.000 0.992 171 I CA -0.399 60.947 61.300 0.075 0.000 1.297 171 I CB 1.022 39.062 38.000 0.067 0.000 1.410 171 I HN 0.541 nan 8.210 nan 0.000 0.507 172 E N 2.324 122.558 120.200 0.057 0.000 2.338 172 E HA -0.207 4.143 4.350 0.001 0.000 0.197 172 E C 0.427 177.051 176.600 0.040 0.000 1.007 172 E CA 1.029 57.460 56.400 0.051 0.000 0.849 172 E CB -0.286 29.445 29.700 0.052 0.000 0.774 172 E HN 0.737 nan 8.360 nan 0.000 0.506 173 D N 0.286 120.709 120.400 0.037 0.000 2.363 173 D HA 0.026 4.666 4.640 0.001 0.000 0.226 173 D C 1.373 177.691 176.300 0.029 0.000 1.020 173 D CA 0.776 54.794 54.000 0.030 0.000 0.892 173 D CB 0.318 41.135 40.800 0.028 0.000 0.900 173 D HN 0.355 nan 8.370 nan 0.000 0.531 174 G N -0.185 108.635 108.800 0.033 0.000 2.232 174 G HA2 -0.278 3.682 3.960 0.001 0.000 0.226 174 G HA3 -0.278 3.682 3.960 0.001 0.000 0.226 174 G C 0.496 175.415 174.900 0.031 0.000 0.996 174 G CA 0.330 45.447 45.100 0.029 0.000 0.626 174 G HN 0.829 nan 8.290 nan 0.000 0.509 175 S N -0.495 115.226 115.700 0.035 0.000 2.634 175 S HA 0.753 5.223 4.470 0.001 0.000 0.261 175 S C 0.365 174.993 174.600 0.047 0.000 1.271 175 S CA 0.214 58.437 58.200 0.037 0.000 0.985 175 S CB 2.038 65.261 63.200 0.039 0.000 0.968 175 S HN 1.952 nan 8.310 nan 0.000 0.568 176 V N -0.362 119.581 119.914 0.049 0.000 2.823 176 V HA 0.657 4.777 4.120 0.001 0.000 0.312 176 V C -1.017 175.125 176.094 0.080 0.000 1.072 176 V CA -0.738 61.600 62.300 0.064 0.000 0.937 176 V CB 1.537 33.386 31.823 0.043 0.000 1.013 176 V HN 1.097 nan 8.190 nan 0.000 0.430 177 Q N 3.326 123.201 119.800 0.125 0.000 2.331 177 Q HA 0.574 4.915 4.340 0.001 0.000 0.267 177 Q C -1.675 174.424 176.000 0.165 0.000 1.006 177 Q CA -0.868 55.029 55.803 0.157 0.000 0.818 177 Q CB 1.878 30.741 28.738 0.209 0.000 1.276 177 Q HN 0.838 nan 8.270 nan 0.000 0.450 178 L N 2.688 123.978 121.223 0.112 0.000 2.371 178 L HA 0.576 4.916 4.340 0.001 0.000 0.272 178 L C -0.514 176.396 176.870 0.066 0.000 1.124 178 L CA 0.284 55.158 54.840 0.057 0.000 0.816 178 L CB 1.467 43.544 42.059 0.029 0.000 1.129 178 L HN 0.755 nan 8.230 nan 0.000 0.448 179 A N 3.216 126.018 122.820 -0.029 0.000 2.323 179 A HA 0.346 4.667 4.320 0.001 0.000 0.305 179 A C -0.534 176.990 177.584 -0.101 0.000 1.275 179 A CA -0.681 51.237 52.037 -0.197 0.000 0.804 179 A CB 0.134 18.922 19.000 -0.353 0.000 1.152 179 A HN 0.666 nan 8.150 nan 0.000 0.487 180 D N 1.716 122.065 120.400 -0.084 0.000 2.371 180 D HA 0.179 4.819 4.640 0.001 0.000 0.256 180 D C -0.713 175.506 176.300 -0.136 0.000 1.193 180 D CA 0.717 54.694 54.000 -0.039 0.000 0.881 180 D CB 0.460 41.352 40.800 0.153 0.000 1.143 180 D HN 0.565 nan 8.370 nan 0.000 0.473 181 H N 2.189 120.918 119.070 -0.567 0.000 2.476 181 H HA 0.258 4.814 4.556 0.001 0.000 0.328 181 H C -0.832 174.110 175.328 -0.642 0.000 1.073 181 H CA -0.243 55.414 56.048 -0.652 0.000 1.229 181 H CB 0.563 29.516 29.762 -1.349 0.000 1.432 181 H HN 0.309 nan 8.280 nan 0.000 0.477 182 Y N 1.946 122.187 120.300 -0.099 0.000 2.345 182 Y HA 0.279 4.829 4.550 0.001 0.000 0.331 182 Y C 0.206 176.118 175.900 0.020 0.000 0.959 182 Y CA -0.580 57.520 58.100 -0.001 0.000 1.204 182 Y CB 1.332 39.826 38.460 0.058 0.000 1.135 182 Y HN 0.545 nan 8.280 nan 0.000 0.477 183 Q N 2.999 122.895 119.800 0.161 0.000 2.399 183 Q HA 0.580 4.921 4.340 0.001 0.000 0.276 183 Q C -1.622 174.467 176.000 0.147 0.000 1.098 183 Q CA -0.984 54.925 55.803 0.177 0.000 0.827 183 Q CB 2.636 31.526 28.738 0.254 0.000 1.386 183 Q HN 0.744 nan 8.270 nan 0.000 0.443 184 Q N 2.516 122.396 119.800 0.133 0.000 2.313 184 Q HA 0.379 4.719 4.340 0.001 0.000 0.255 184 Q C -2.017 174.035 176.000 0.086 0.000 0.944 184 Q CA -0.483 55.367 55.803 0.078 0.000 0.881 184 Q CB 1.464 30.249 28.738 0.078 0.000 1.375 184 Q HN 0.722 nan 8.270 nan 0.000 0.422 185 N N 1.691 120.389 118.700 -0.004 0.000 2.354 185 N HA 0.557 5.297 4.740 0.001 0.000 0.287 185 N C -1.549 173.959 175.510 -0.004 0.000 1.016 185 N CA -0.316 52.759 53.050 0.043 0.000 0.871 185 N CB 2.251 40.704 38.487 -0.058 0.000 1.299 185 N HN 0.578 nan 8.380 nan 0.000 0.482 186 T N -1.193 113.478 114.554 0.195 0.000 2.886 186 T HA 0.615 4.966 4.350 0.001 0.000 0.292 186 T C -3.006 171.903 174.700 0.348 0.000 1.012 186 T CA -2.386 59.843 62.100 0.215 0.000 0.982 186 T CB 2.022 70.970 68.868 0.133 0.000 1.018 186 T HN 0.046 nan 8.240 nan 0.000 0.451 187 P HA 0.300 nan 4.420 nan 0.000 0.269 187 P C 0.546 177.960 177.300 0.189 0.000 1.209 187 P CA -0.401 62.866 63.100 0.279 0.000 0.776 187 P CB 0.587 32.404 31.700 0.195 0.000 0.876 188 I N 0.350 121.014 120.570 0.156 0.000 2.731 188 I HA 0.076 4.246 4.170 0.001 0.000 0.260 188 I C 1.558 177.722 176.117 0.077 0.000 1.138 188 I CA 0.594 61.958 61.300 0.107 0.000 1.461 188 I CB -0.551 37.501 38.000 0.087 0.000 1.128 188 I HN 0.408 nan 8.210 nan 0.000 0.438 189 G N 0.325 109.167 108.800 0.070 0.000 2.616 189 G HA2 0.041 4.001 3.960 0.001 0.000 0.268 189 G HA3 0.041 4.001 3.960 0.001 0.000 0.268 189 G C 0.047 174.974 174.900 0.045 0.000 1.213 189 G CA -0.198 44.930 45.100 0.047 0.000 0.926 189 G HN 0.092 nan 8.290 nan 0.000 0.523 190 D N -0.261 120.158 120.400 0.031 0.000 2.346 190 D HA 0.072 4.713 4.640 0.001 0.000 0.206 190 D C 1.845 178.157 176.300 0.022 0.000 1.001 190 D CA 0.481 54.498 54.000 0.028 0.000 0.871 190 D CB -0.147 40.665 40.800 0.021 0.000 0.943 190 D HN 0.470 nan 8.370 nan 0.000 0.518 191 G N 2.257 111.065 108.800 0.014 0.000 2.825 191 G HA2 0.133 4.093 3.960 0.001 0.000 0.241 191 G HA3 0.133 4.093 3.960 0.001 0.000 0.241 191 G C -2.267 172.635 174.900 0.003 0.000 1.239 191 G CA -0.546 44.556 45.100 0.002 0.000 0.859 191 G HN 0.027 nan 8.290 nan 0.000 0.598 192 P HA 0.429 nan 4.420 nan 0.000 0.290 192 P C -0.299 176.987 177.300 -0.023 0.000 1.276 192 P CA -0.501 62.595 63.100 -0.007 0.000 0.808 192 P CB 1.535 33.227 31.700 -0.013 0.000 0.966 193 V N 0.914 120.824 119.914 -0.007 0.000 2.864 193 V HA 0.523 4.644 4.120 0.001 0.000 0.314 193 V C -0.346 175.748 176.094 0.000 0.000 1.073 193 V CA -1.331 60.947 62.300 -0.036 0.000 0.956 193 V CB 1.536 33.340 31.823 -0.031 0.000 1.023 193 V HN 0.275 nan 8.190 nan 0.000 0.435 194 L N 3.637 124.837 121.223 -0.038 0.000 2.462 194 L HA 0.339 4.679 4.340 0.001 0.000 0.272 194 L C -0.230 176.683 176.870 0.072 0.000 1.166 194 L CA 0.043 54.864 54.840 -0.031 0.000 0.880 194 L CB 0.262 42.254 42.059 -0.112 0.000 1.142 194 L HN 0.503 nan 8.230 nan 0.000 0.473 195 L N 6.267 127.507 121.223 0.029 0.000 2.272 195 L HA 0.479 4.819 4.340 0.001 0.000 0.289 195 L C -1.931 174.952 176.870 0.022 0.000 1.032 195 L CA -1.762 53.097 54.840 0.033 0.000 0.810 195 L CB 1.247 43.315 42.059 0.015 0.000 1.205 195 L HN 0.435 nan 8.230 nan 0.000 0.422 196 P HA 0.284 nan 4.420 nan 0.000 0.282 196 P C -1.078 176.396 177.300 0.290 0.000 1.259 196 P CA -0.649 62.587 63.100 0.226 0.000 0.826 196 P CB 1.449 33.342 31.700 0.320 0.000 1.064 197 D N 0.591 121.275 120.400 0.473 0.000 2.357 197 D HA 0.114 4.754 4.640 0.001 0.000 0.242 197 D C 0.200 176.659 176.300 0.265 0.000 1.153 197 D CA 0.175 54.337 54.000 0.269 0.000 0.918 197 D CB -0.012 40.922 40.800 0.222 0.000 1.181 197 D HN 0.225 nan 8.370 nan 0.000 0.435 198 N N 1.953 120.767 118.700 0.189 0.000 2.294 198 N HA 0.015 4.755 4.740 0.001 0.000 0.263 198 N C 0.128 175.801 175.510 0.272 0.000 1.281 198 N CA 0.664 53.833 53.050 0.199 0.000 0.846 198 N CB 0.102 38.668 38.487 0.132 0.000 1.061 198 N HN 0.450 nan 8.380 nan 0.000 0.478 199 H N -0.497 118.642 119.070 0.114 0.000 3.054 199 H HA 0.497 5.054 4.556 0.001 0.000 0.271 199 H C -1.169 174.297 175.328 0.230 0.000 1.551 199 H CA -0.842 55.265 56.048 0.097 0.000 1.196 199 H CB 0.766 30.484 29.762 -0.073 0.000 1.867 199 H HN 0.511 nan 8.280 nan 0.000 0.637 200 Y N -0.657 119.614 120.300 -0.049 0.000 2.670 200 Y HA 0.672 5.222 4.550 0.001 0.000 0.334 200 Y C -2.046 173.732 175.900 -0.203 0.000 1.185 200 Y CA -1.416 56.542 58.100 -0.236 0.000 1.053 200 Y CB 1.258 39.513 38.460 -0.341 0.000 1.298 200 Y HN 0.548 nan 8.280 nan 0.000 0.459 201 L N 2.179 123.336 121.223 -0.110 0.000 2.329 201 L HA 0.585 4.925 4.340 0.001 0.000 0.279 201 L C -0.296 176.559 176.870 -0.026 0.000 1.014 201 L CA -1.059 53.686 54.840 -0.159 0.000 0.814 201 L CB 2.036 43.981 42.059 -0.190 0.000 1.257 201 L HN 0.719 nan 8.230 nan 0.000 0.424 202 S N 1.141 116.821 115.700 -0.033 0.000 2.422 202 S HA 0.421 4.891 4.470 0.001 0.000 0.298 202 S C 0.026 174.619 174.600 -0.011 0.000 1.118 202 S CA -0.572 57.640 58.200 0.019 0.000 1.083 202 S CB 0.847 64.080 63.200 0.056 0.000 0.971 202 S HN 0.693 nan 8.310 nan 0.000 0.478 203 T N 2.415 116.965 114.554 -0.007 0.000 2.895 203 T HA 0.692 5.042 4.350 0.001 0.000 0.283 203 T C -0.772 173.964 174.700 0.060 0.000 1.014 203 T CA -0.851 61.267 62.100 0.030 0.000 1.037 203 T CB 1.206 70.099 68.868 0.041 0.000 1.006 203 T HN 0.544 nan 8.240 nan 0.000 0.468 204 Q N 1.005 120.870 119.800 0.108 0.000 2.315 204 Q HA 0.643 4.983 4.340 0.001 0.000 0.273 204 Q C -1.467 174.627 176.000 0.157 0.000 1.053 204 Q CA -0.916 54.960 55.803 0.122 0.000 0.817 204 Q CB 2.804 31.620 28.738 0.130 0.000 1.326 204 Q HN 0.776 nan 8.270 nan 0.000 0.423 205 S N 0.738 116.533 115.700 0.159 0.000 2.548 205 S HA 0.799 5.269 4.470 0.001 0.000 0.276 205 S C -1.518 173.143 174.600 0.101 0.000 1.129 205 S CA -0.745 57.524 58.200 0.115 0.000 0.931 205 S CB 1.831 65.088 63.200 0.094 0.000 1.068 205 S HN 0.637 nan 8.310 nan 0.000 0.480 206 A N 3.391 126.242 122.820 0.051 0.000 2.311 206 A HA 0.745 5.066 4.320 0.001 0.000 0.306 206 A C -0.713 176.861 177.584 -0.017 0.000 1.189 206 A CA -0.620 51.438 52.037 0.036 0.000 0.791 206 A CB 0.381 19.416 19.000 0.059 0.000 1.172 206 A HN 0.763 nan 8.150 nan 0.000 0.481 207 L N 2.446 123.625 121.223 -0.073 0.000 2.334 207 L HA 0.711 5.052 4.340 0.001 0.000 0.277 207 L C 0.586 177.452 176.870 -0.006 0.000 1.075 207 L CA -0.319 54.418 54.840 -0.173 0.000 0.804 207 L CB 1.481 43.183 42.059 -0.595 0.000 1.174 207 L HN 0.894 nan 8.230 nan 0.000 0.438 208 S N 1.448 117.229 115.700 0.136 0.000 2.688 208 S HA 0.659 5.129 4.470 0.001 0.000 0.275 208 S C -1.261 173.452 174.600 0.189 0.000 1.175 208 S CA -1.163 57.165 58.200 0.213 0.000 0.818 208 S CB 2.599 65.859 63.200 0.099 0.000 1.157 208 S HN 0.402 nan 8.310 nan 0.000 0.482 209 K N 1.133 121.584 120.400 0.085 0.000 2.316 209 K HA 0.438 4.758 4.320 0.001 0.000 0.251 209 K C -1.472 175.233 176.600 0.175 0.000 0.934 209 K CA -0.550 55.758 56.287 0.035 0.000 0.802 209 K CB 1.758 34.196 32.500 -0.104 0.000 1.171 209 K HN 0.779 nan 8.250 nan 0.000 0.426 210 D N 3.450 124.084 120.400 0.391 0.000 2.371 210 D HA 0.082 4.722 4.640 0.001 0.000 0.256 210 D C -1.584 174.758 176.300 0.070 0.000 1.193 210 D CA -1.780 52.292 54.000 0.120 0.000 0.881 210 D CB 1.257 42.016 40.800 -0.068 0.000 1.143 210 D HN 0.097 nan 8.370 nan 0.000 0.473 211 P HA -0.056 nan 4.420 nan 0.000 0.218 211 P C 0.226 177.521 177.300 -0.008 0.000 1.149 211 P CA 0.907 64.017 63.100 0.016 0.000 0.817 211 P CB 0.254 31.957 31.700 0.006 0.000 0.785 212 N N -0.798 117.881 118.700 -0.035 0.000 2.327 212 N HA 0.058 4.799 4.740 0.001 0.000 0.231 212 N C -0.213 175.242 175.510 -0.092 0.000 1.130 212 N CA -0.001 53.018 53.050 -0.051 0.000 0.845 212 N CB -0.107 38.352 38.487 -0.046 0.000 1.073 212 N HN 0.047 nan 8.380 nan 0.000 0.496 213 E N 0.169 120.286 120.200 -0.138 0.000 2.145 213 E HA 0.235 4.586 4.350 0.001 0.000 0.270 213 E C 0.190 176.714 176.600 -0.127 0.000 0.906 213 E CA -0.329 55.921 56.400 -0.250 0.000 0.761 213 E CB 0.824 30.112 29.700 -0.687 0.000 1.116 213 E HN -0.053 nan 8.360 nan 0.000 0.408 214 K N 2.705 123.061 120.400 -0.073 0.000 2.186 214 K HA 0.161 4.482 4.320 0.001 0.000 0.202 214 K C 0.316 176.937 176.600 0.033 0.000 1.052 214 K CA 0.312 56.593 56.287 -0.009 0.000 0.965 214 K CB 0.243 32.736 32.500 -0.011 0.000 0.746 214 K HN 0.339 nan 8.250 nan 0.000 0.457 215 R N 1.847 122.360 120.500 0.021 0.000 2.594 215 R HA 0.004 4.345 4.340 0.001 0.000 0.272 215 R C -0.264 176.182 176.300 0.243 0.000 1.074 215 R CA -0.329 55.828 56.100 0.094 0.000 1.105 215 R CB 0.358 30.697 30.300 0.065 0.000 1.008 215 R HN 0.004 nan 8.270 nan 0.000 0.472 216 D N 3.042 123.593 120.400 0.252 0.000 2.412 216 D HA -0.038 4.603 4.640 0.001 0.000 0.257 216 D C -0.413 176.228 176.300 0.568 0.000 1.217 216 D CA 0.862 55.082 54.000 0.367 0.000 0.897 216 D CB 0.250 41.224 40.800 0.290 0.000 1.132 216 D HN 0.533 nan 8.370 nan 0.000 0.493 217 H N 1.581 120.767 119.070 0.193 0.000 2.990 217 H HA 0.510 5.066 4.556 0.001 0.000 0.336 217 H C -1.606 173.206 175.328 -0.859 0.000 1.306 217 H CA -1.144 54.762 56.048 -0.237 0.000 1.118 217 H CB 1.014 30.706 29.762 -0.117 0.000 1.856 217 H HN 0.384 nan 8.280 nan 0.000 0.538 218 M N 2.481 121.504 119.600 -0.962 0.000 2.224 218 M HA 0.403 4.883 4.480 0.001 0.000 0.281 218 M C -2.044 174.170 176.300 -0.143 0.000 1.025 218 M CA -0.779 54.104 55.300 -0.694 0.000 0.954 218 M CB 1.858 33.892 32.600 -0.943 0.000 1.639 218 M HN 0.386 nan 8.290 nan 0.000 0.461 219 V N 5.535 125.432 119.914 -0.028 0.000 2.407 219 V HA 0.537 4.658 4.120 0.001 0.000 0.278 219 V C -0.801 175.300 176.094 0.013 0.000 1.037 219 V CA -0.652 61.663 62.300 0.025 0.000 0.900 219 V CB 1.556 33.408 31.823 0.050 0.000 0.983 219 V HN 0.780 nan 8.190 nan 0.000 0.459 220 L N 6.536 127.768 121.223 0.014 0.000 2.381 220 L HA 0.762 5.103 4.340 0.001 0.000 0.274 220 L C -1.188 175.648 176.870 -0.057 0.000 0.988 220 L CA -0.377 54.460 54.840 -0.004 0.000 0.824 220 L CB 1.696 43.804 42.059 0.081 0.000 1.263 220 L HN 0.610 nan 8.230 nan 0.000 0.410 221 L N 4.566 125.744 121.223 -0.074 0.000 2.341 221 L HA 0.709 5.049 4.340 0.001 0.000 0.278 221 L C -1.053 175.719 176.870 -0.163 0.000 1.005 221 L CA 0.148 54.903 54.840 -0.142 0.000 0.818 221 L CB 1.629 43.641 42.059 -0.077 0.000 1.259 221 L HN 0.830 nan 8.230 nan 0.000 0.418 222 E N 4.162 124.164 120.200 -0.329 0.000 2.304 222 E HA 0.451 4.801 4.350 0.001 0.000 0.277 222 E C -2.034 174.317 176.600 -0.414 0.000 0.898 222 E CA -0.517 55.747 56.400 -0.227 0.000 0.764 222 E CB 1.247 30.867 29.700 -0.134 0.000 1.216 222 E HN 0.517 nan 8.360 nan 0.000 0.419 223 F N 2.959 122.912 119.950 0.006 0.000 2.493 223 F HA 0.522 5.050 4.527 0.001 0.000 0.329 223 F C -0.579 175.218 175.800 -0.005 0.000 1.126 223 F CA -0.766 57.241 58.000 0.011 0.000 0.937 223 F CB 2.033 41.043 39.000 0.016 0.000 1.146 223 F HN 0.160 nan 8.300 nan 0.000 0.442 224 V N 2.289 122.288 119.914 0.142 0.000 2.638 224 V HA 0.659 4.779 4.120 0.001 0.000 0.306 224 V C -0.602 175.491 176.094 -0.001 0.000 1.052 224 V CA -0.577 61.745 62.300 0.036 0.000 0.885 224 V CB 2.353 34.157 31.823 -0.031 0.000 0.999 224 V HN 0.808 nan 8.190 nan 0.000 0.424 225 T N 3.055 117.572 114.554 -0.062 0.000 2.886 225 T HA 0.715 5.065 4.350 0.001 0.000 0.292 225 T C -0.124 174.419 174.700 -0.261 0.000 1.012 225 T CA -0.380 61.641 62.100 -0.132 0.000 0.982 225 T CB 1.864 70.691 68.868 -0.069 0.000 1.018 225 T HN 0.950 nan 8.240 nan 0.000 0.451 226 A N 1.912 124.472 122.820 -0.433 0.000 2.388 226 A HA 0.849 5.170 4.320 0.001 0.000 0.257 226 A C 0.299 177.628 177.584 -0.424 0.000 1.095 226 A CA -0.320 51.392 52.037 -0.542 0.000 0.791 226 A CB 0.067 18.445 19.000 -1.037 0.000 1.029 226 A HN 1.190 nan 8.150 nan 0.000 0.489 227 A N 0.765 123.249 122.820 -0.560 0.000 2.504 227 A HA 1.004 5.324 4.320 0.001 0.000 0.285 227 A C 0.492 177.744 177.584 -0.554 0.000 1.261 227 A CA 0.153 51.854 52.037 -0.559 0.000 0.741 227 A CB 0.920 19.502 19.000 -0.698 0.000 1.327 227 A HN 2.575 nan 8.150 nan 0.000 0.441 228 G N -1.102 107.543 108.800 -0.259 0.000 1.732 228 G HA2 0.181 4.141 3.960 0.001 0.000 0.054 228 G HA3 0.181 4.141 3.960 0.001 0.000 0.054 228 G C 0.322 175.269 174.900 0.078 0.000 0.951 228 G CA -0.136 44.959 45.100 -0.008 0.000 1.146 228 G HN 1.286 nan 8.290 nan 0.000 0.353 229 I N 0.000 120.591 120.570 0.036 0.000 2.984 229 I HA 0.000 4.170 4.170 0.001 0.000 0.288 229 I CA 0.000 61.325 61.300 0.041 0.000 1.566 229 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494