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 3kln_1_B DATA FIRST_RESID 5 DATA SEQUENCE NKLNVRMLSD VCMQSRLLKE ALESKLPLAL EITPFSELWL EENKPESRSI DATA SEQUENCE QMLVIDYSRI SDDVLTDYSS FKHISCPDAK EVIINCPQDI EHKLLFKWNN DATA SEQUENCE LAGVFYIDDD MDTLIKGMSK ILQDEMWLTR KLAQEYILHY RAGNSVVTSQ DATA SEQUENCE MYAKLTKREQ QIIKLLGSGA SNIEIADKLF VSENTVKTHL HNVFKKINAK DATA SEQUENCE NRLQALIWAK NNIGI 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.507 175.510 -0.005 0.000 1.280 5 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 5 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 6 K N 0.985 121.382 120.400 -0.006 0.000 2.295 6 K HA 0.479 4.801 4.320 0.003 0.000 0.239 6 K C -0.409 176.188 176.600 -0.005 0.000 0.991 6 K CA -0.884 55.399 56.287 -0.007 0.000 0.845 6 K CB 2.019 34.513 32.500 -0.010 0.000 1.197 6 K HN -0.061 nan 8.250 nan 0.000 0.441 7 L N 2.394 123.614 121.223 -0.005 0.000 2.513 7 L HA 0.026 4.368 4.340 0.003 0.000 0.272 7 L C 0.056 176.926 176.870 0.000 0.000 1.187 7 L CA 0.470 55.310 54.840 -0.001 0.000 0.895 7 L CB -0.190 41.869 42.059 -0.000 0.000 1.147 7 L HN 0.711 nan 8.230 nan 0.000 0.483 8 N N 4.832 123.535 118.700 0.005 0.000 2.405 8 N HA 0.163 4.905 4.740 0.003 0.000 0.260 8 N C -1.172 174.347 175.510 0.015 0.000 1.152 8 N CA -0.110 52.944 53.050 0.007 0.000 0.948 8 N CB 0.541 39.034 38.487 0.009 0.000 1.111 8 N HN 0.404 nan 8.380 nan 0.000 0.485 9 V N 3.152 123.071 119.914 0.009 0.000 2.960 9 V HA 0.557 4.678 4.120 0.003 0.000 0.315 9 V C -0.074 176.026 176.094 0.011 0.000 1.087 9 V CA -0.925 61.382 62.300 0.012 0.000 0.982 9 V CB 2.032 33.853 31.823 -0.003 0.000 1.039 9 V HN 0.599 nan 8.190 nan 0.000 0.437 10 R N 2.586 123.096 120.500 0.018 0.000 2.510 10 R HA 0.545 4.886 4.340 0.003 0.000 0.294 10 R C -1.132 175.154 176.300 -0.023 0.000 1.056 10 R CA -0.313 55.788 56.100 0.003 0.000 0.918 10 R CB 1.464 31.788 30.300 0.042 0.000 1.187 10 R HN 0.832 nan 8.270 nan 0.000 0.437 11 M N 4.954 124.520 119.600 -0.056 0.000 2.144 11 M HA 0.367 4.848 4.480 0.003 0.000 0.356 11 M C -1.023 175.187 176.300 -0.149 0.000 1.217 11 M CA -0.939 54.313 55.300 -0.079 0.000 1.087 11 M CB 0.722 33.282 32.600 -0.066 0.000 1.609 11 M HN 0.469 nan 8.290 nan 0.000 0.467 12 L N 4.482 125.572 121.223 -0.222 0.000 2.288 12 L HA 0.455 4.797 4.340 0.003 0.000 0.283 12 L C -0.134 176.514 176.870 -0.371 0.000 1.072 12 L CA 0.457 55.000 54.840 -0.495 0.000 0.862 12 L CB 0.315 41.855 42.059 -0.864 0.000 1.245 12 L HN 0.751 nan 8.230 nan 0.000 0.432 13 S N 0.973 116.549 115.700 -0.207 0.000 2.800 13 S HA 0.531 5.002 4.470 0.003 0.000 0.293 13 S C -1.456 173.142 174.600 -0.003 0.000 1.209 13 S CA -0.743 57.444 58.200 -0.021 0.000 0.884 13 S CB 0.918 64.111 63.200 -0.010 0.000 1.244 13 S HN 0.453 nan 8.310 nan 0.000 0.540 14 D N 1.426 121.843 120.400 0.028 0.000 2.329 14 D HA 0.423 5.064 4.640 0.003 0.000 0.246 14 D C -0.273 176.026 176.300 -0.002 0.000 1.111 14 D CA -0.031 53.981 54.000 0.021 0.000 0.941 14 D CB 1.166 41.984 40.800 0.030 0.000 1.169 14 D HN 0.443 nan 8.370 nan 0.000 0.441 15 V N -0.437 119.474 119.914 -0.004 0.000 2.364 15 V HA 0.638 4.759 4.120 0.003 0.000 0.272 15 V C 0.376 176.468 176.094 -0.004 0.000 1.036 15 V CA -0.767 61.526 62.300 -0.011 0.000 0.880 15 V CB -0.049 31.766 31.823 -0.014 0.000 0.991 15 V HN 0.795 nan 8.190 nan 0.000 0.460 16 C N 3.806 123.102 119.300 -0.006 0.000 3.284 16 C HA 0.532 4.993 4.460 0.003 0.000 0.348 16 C C 1.156 176.142 174.990 -0.006 0.000 1.448 16 C CA -0.753 58.263 59.018 -0.003 0.000 1.223 16 C CB 1.327 29.069 27.740 0.002 0.000 1.588 16 C HN 0.667 nan 8.230 nan 0.000 0.451 17 M N 0.588 120.185 119.600 -0.005 0.000 2.108 17 M HA -0.141 4.341 4.480 0.003 0.000 0.261 17 M C 2.048 178.342 176.300 -0.009 0.000 1.066 17 M CA 2.117 57.412 55.300 -0.007 0.000 1.107 17 M CB -1.196 31.401 32.600 -0.005 0.000 1.356 17 M HN 0.927 nan 8.290 nan 0.000 0.406 18 Q N -0.450 119.345 119.800 -0.007 0.000 2.050 18 Q HA -0.086 4.255 4.340 0.003 0.000 0.202 18 Q C 2.261 178.252 176.000 -0.015 0.000 0.980 18 Q CA 1.995 57.792 55.803 -0.009 0.000 0.840 18 Q CB -0.544 28.191 28.738 -0.004 0.000 0.898 18 Q HN 0.377 nan 8.270 nan 0.000 0.424 19 S N 0.316 116.008 115.700 -0.014 0.000 2.351 19 S HA -0.150 4.322 4.470 0.003 0.000 0.220 19 S C 1.826 176.410 174.600 -0.026 0.000 1.035 19 S CA 1.286 59.474 58.200 -0.020 0.000 1.031 19 S CB -0.205 62.984 63.200 -0.018 0.000 0.928 19 S HN 0.297 nan 8.310 nan 0.000 0.433 20 R N 0.368 120.855 120.500 -0.023 0.000 2.127 20 R HA -0.096 4.245 4.340 0.003 0.000 0.238 20 R C 2.256 178.540 176.300 -0.026 0.000 1.134 20 R CA 1.099 57.184 56.100 -0.025 0.000 0.975 20 R CB -0.532 29.756 30.300 -0.020 0.000 0.865 20 R HN 0.279 nan 8.270 nan 0.000 0.447 21 L N 0.892 122.101 121.223 -0.024 0.000 2.027 21 L HA -0.126 4.215 4.340 0.003 0.000 0.206 21 L C 2.073 178.923 176.870 -0.034 0.000 1.074 21 L CA 1.426 56.250 54.840 -0.025 0.000 0.745 21 L CB -0.545 41.502 42.059 -0.021 0.000 0.898 21 L HN 0.120 nan 8.230 nan 0.000 0.433 22 L N -0.006 121.194 121.223 -0.038 0.000 2.046 22 L HA -0.209 4.132 4.340 0.003 0.000 0.208 22 L C 2.528 179.365 176.870 -0.055 0.000 1.077 22 L CA 2.284 57.093 54.840 -0.051 0.000 0.747 22 L CB -1.030 40.997 42.059 -0.053 0.000 0.896 22 L HN 0.465 nan 8.230 nan 0.000 0.432 23 K N 0.159 120.531 120.400 -0.047 0.000 2.001 23 K HA -0.287 4.034 4.320 0.003 0.000 0.214 23 K C 2.007 178.580 176.600 -0.044 0.000 1.050 23 K CA 2.166 58.425 56.287 -0.046 0.000 0.934 23 K CB -0.467 32.010 32.500 -0.039 0.000 0.718 23 K HN 0.715 nan 8.250 nan 0.000 0.443 24 E N 0.345 120.522 120.200 -0.038 0.000 2.085 24 E HA -0.231 4.121 4.350 0.003 0.000 0.194 24 E C 1.947 178.523 176.600 -0.040 0.000 0.994 24 E CA 1.270 57.649 56.400 -0.035 0.000 0.801 24 E CB -0.446 29.236 29.700 -0.029 0.000 0.743 24 E HN 0.395 nan 8.360 nan 0.000 0.453 25 A N 1.920 124.713 122.820 -0.045 0.000 1.873 25 A HA -0.169 4.153 4.320 0.003 0.000 0.218 25 A C 2.379 179.926 177.584 -0.063 0.000 1.193 25 A CA 1.707 53.713 52.037 -0.052 0.000 0.629 25 A CB -0.929 18.036 19.000 -0.057 0.000 0.826 25 A HN 0.319 nan 8.150 nan 0.000 0.447 26 L N -0.893 120.286 121.223 -0.073 0.000 1.989 26 L HA -0.236 4.106 4.340 0.003 0.000 0.211 26 L C 2.567 179.399 176.870 -0.063 0.000 1.071 26 L CA 1.883 56.674 54.840 -0.081 0.000 0.749 26 L CB -0.586 41.421 42.059 -0.088 0.000 0.890 26 L HN 0.479 nan 8.230 nan 0.000 0.431 27 E N -0.667 119.503 120.200 -0.051 0.000 2.401 27 E HA -0.164 4.188 4.350 0.003 0.000 0.199 27 E C 1.763 178.341 176.600 -0.036 0.000 1.023 27 E CA 1.142 57.518 56.400 -0.040 0.000 0.859 27 E CB 0.087 29.767 29.700 -0.034 0.000 0.780 27 E HN 0.498 nan 8.360 nan 0.000 0.523 28 S N -1.098 114.578 115.700 -0.040 0.000 2.603 28 S HA 0.189 4.660 4.470 0.003 0.000 0.232 28 S C 1.201 175.778 174.600 -0.037 0.000 1.016 28 S CA -0.401 57.778 58.200 -0.034 0.000 0.976 28 S CB 0.502 63.683 63.200 -0.031 0.000 0.921 28 S HN -0.046 nan 8.310 nan 0.000 0.516 29 K N 0.444 120.816 120.400 -0.046 0.000 2.412 29 K HA 0.516 4.838 4.320 0.003 0.000 0.202 29 K C -0.253 176.318 176.600 -0.049 0.000 1.102 29 K CA 0.171 56.429 56.287 -0.047 0.000 1.027 29 K CB 0.764 33.230 32.500 -0.057 0.000 0.931 29 K HN 0.308 nan 8.250 nan 0.000 0.557 30 L N 0.777 121.969 121.223 -0.050 0.000 2.333 30 L HA 0.456 4.798 4.340 0.003 0.000 0.263 30 L C -2.401 174.448 176.870 -0.036 0.000 1.014 30 L CA -2.409 52.403 54.840 -0.047 0.000 0.820 30 L CB 1.899 43.922 42.059 -0.060 0.000 1.352 30 L HN -0.272 nan 8.230 nan 0.000 0.421 31 P HA 0.197 nan 4.420 nan 0.000 0.218 31 P C -1.320 175.968 177.300 -0.020 0.000 1.793 31 P CA -0.057 63.031 63.100 -0.021 0.000 0.941 31 P CB -0.297 31.393 31.700 -0.016 0.000 1.919 32 L N -2.601 118.608 121.223 -0.023 0.000 2.303 32 L HA 0.986 5.328 4.340 0.003 0.000 0.256 32 L C -0.559 176.299 176.870 -0.020 0.000 1.034 32 L CA -1.559 53.268 54.840 -0.020 0.000 0.832 32 L CB 1.041 43.086 42.059 -0.024 0.000 1.403 32 L HN -0.199 nan 8.230 nan 0.000 0.419 33 A N 1.693 124.503 122.820 -0.016 0.000 2.360 33 A HA 0.759 5.081 4.320 0.003 0.000 0.309 33 A C -1.042 176.532 177.584 -0.016 0.000 1.311 33 A CA -0.237 51.791 52.037 -0.016 0.000 0.805 33 A CB 0.431 19.424 19.000 -0.011 0.000 1.144 33 A HN 0.782 nan 8.150 nan 0.000 0.486 34 L N 1.572 122.782 121.223 -0.022 0.000 2.325 34 L HA 0.780 5.122 4.340 0.003 0.000 0.278 34 L C -0.501 176.354 176.870 -0.025 0.000 1.023 34 L CA -0.381 54.445 54.840 -0.025 0.000 0.811 34 L CB 1.749 43.788 42.059 -0.033 0.000 1.249 34 L HN 0.676 nan 8.230 nan 0.000 0.431 35 E N 3.317 123.501 120.200 -0.027 0.000 2.293 35 E HA 0.546 4.897 4.350 0.003 0.000 0.270 35 E C -1.309 175.263 176.600 -0.046 0.000 0.879 35 E CA -0.317 56.064 56.400 -0.032 0.000 0.756 35 E CB 2.248 31.932 29.700 -0.026 0.000 1.208 35 E HN 0.386 nan 8.360 nan 0.000 0.428 36 I N 1.736 122.275 120.570 -0.052 0.000 2.354 36 I HA 0.431 4.603 4.170 0.003 0.000 0.292 36 I C -0.333 175.733 176.117 -0.086 0.000 0.989 36 I CA -0.424 60.834 61.300 -0.070 0.000 1.188 36 I CB 1.862 39.827 38.000 -0.057 0.000 1.342 36 I HN 0.212 nan 8.210 nan 0.000 0.457 37 T N 6.682 121.159 114.554 -0.128 0.000 2.881 37 T HA 0.389 4.741 4.350 0.003 0.000 0.291 37 T C -2.615 171.962 174.700 -0.204 0.000 0.990 37 T CA -1.346 60.661 62.100 -0.155 0.000 0.976 37 T CB 1.966 70.717 68.868 -0.196 0.000 0.970 37 T HN 0.222 nan 8.240 nan 0.000 0.438 38 P HA 0.296 nan 4.420 nan 0.000 0.275 38 P C 0.442 177.681 177.300 -0.103 0.000 1.228 38 P CA -0.545 62.499 63.100 -0.092 0.000 0.786 38 P CB 0.492 32.195 31.700 0.005 0.000 0.927 39 F N 1.027 120.982 119.950 0.009 0.000 2.043 39 F HA -0.280 4.248 4.527 0.002 0.000 0.297 39 F C 2.618 178.461 175.800 0.071 0.000 1.118 39 F CA 2.682 60.703 58.000 0.035 0.000 1.202 39 F CB -1.551 37.473 39.000 0.040 0.000 0.965 39 F HN 0.313 nan 8.300 nan 0.000 0.482 40 S N -0.733 115.131 115.700 0.273 0.000 2.461 40 S HA -0.290 4.182 4.470 0.003 0.000 0.246 40 S C 1.492 176.268 174.600 0.293 0.000 1.007 40 S CA 1.772 60.109 58.200 0.228 0.000 0.976 40 S CB -0.626 62.672 63.200 0.165 0.000 0.763 40 S HN 0.662 nan 8.310 nan 0.000 0.508 41 E N -0.865 119.453 120.200 0.196 0.000 2.624 41 E HA 0.274 4.625 4.350 0.003 0.000 0.210 41 E C 1.112 177.695 176.600 -0.029 0.000 0.997 41 E CA -0.233 56.233 56.400 0.111 0.000 0.999 41 E CB 0.070 29.775 29.700 0.008 0.000 1.040 41 E HN 0.362 nan 8.360 nan 0.000 0.469 42 L N 1.511 122.784 121.223 0.083 0.000 2.044 42 L HA -0.072 4.270 4.340 0.003 0.000 0.205 42 L C 2.098 178.977 176.870 0.014 0.000 1.075 42 L CA 1.451 56.233 54.840 -0.098 0.000 0.747 42 L CB -0.739 41.277 42.059 -0.072 0.000 0.903 42 L HN 0.502 nan 8.230 nan 0.000 0.435 43 W N -1.149 120.169 121.300 0.031 0.000 2.341 43 W HA -0.223 4.438 4.660 0.002 0.000 0.283 43 W C 1.412 177.971 176.519 0.067 0.000 1.215 43 W CA 0.453 57.843 57.345 0.075 0.000 1.211 43 W CB -1.170 28.326 29.460 0.060 0.000 1.131 43 W HN 0.101 nan 8.180 nan 0.000 0.552 44 L N 1.512 122.153 121.223 -0.970 0.000 2.465 44 L HA -0.052 4.290 4.340 0.003 0.000 0.224 44 L C 2.169 178.842 176.870 -0.328 0.000 1.145 44 L CA 1.424 55.742 54.840 -0.869 0.000 0.834 44 L CB -1.154 40.369 42.059 -0.893 0.000 0.944 44 L HN 0.069 nan 8.230 nan 0.000 0.451 45 E N -1.122 118.996 120.200 -0.136 0.000 2.489 45 E HA -0.049 4.303 4.350 0.003 0.000 0.204 45 E C 1.574 178.301 176.600 0.212 0.000 1.006 45 E CA -0.065 56.357 56.400 0.036 0.000 0.936 45 E CB 0.558 30.289 29.700 0.051 0.000 1.002 45 E HN 0.475 nan 8.360 nan 0.000 0.488 46 E N 1.851 122.199 120.200 0.246 0.000 2.065 46 E HA -0.168 4.183 4.350 0.003 0.000 0.201 46 E C 0.868 177.490 176.600 0.035 0.000 1.016 46 E CA 1.212 57.742 56.400 0.217 0.000 0.818 46 E CB 0.157 29.971 29.700 0.191 0.000 0.749 46 E HN 0.053 nan 8.360 nan 0.000 0.453 47 N N 0.819 119.533 118.700 0.023 0.000 2.320 47 N HA 0.063 4.805 4.740 0.003 0.000 0.237 47 N C -0.940 174.558 175.510 -0.020 0.000 1.129 47 N CA 0.139 53.181 53.050 -0.013 0.000 0.854 47 N CB 0.680 39.165 38.487 -0.003 0.000 1.083 47 N HN 0.098 nan 8.380 nan 0.000 0.504 48 K N 0.828 121.222 120.400 -0.010 0.000 2.174 48 K HA 0.233 4.555 4.320 0.003 0.000 0.275 48 K C -1.530 175.058 176.600 -0.021 0.000 1.015 48 K CA -1.622 54.655 56.287 -0.016 0.000 0.933 48 K CB 1.282 33.777 32.500 -0.008 0.000 1.025 48 K HN -0.198 nan 8.250 nan 0.000 0.463 49 P HA -0.246 nan 4.420 nan 0.000 0.214 49 P C 0.776 178.064 177.300 -0.022 0.000 1.163 49 P CA 1.411 64.495 63.100 -0.025 0.000 0.889 49 P CB 0.182 31.870 31.700 -0.021 0.000 0.790 50 E N -0.658 119.534 120.200 -0.012 0.000 2.516 50 E HA -0.006 4.346 4.350 0.003 0.000 0.199 50 E C 1.409 178.014 176.600 0.009 0.000 1.069 50 E CA 0.664 57.061 56.400 -0.005 0.000 0.876 50 E CB -0.990 28.708 29.700 -0.004 0.000 0.843 50 E HN 0.168 nan 8.360 nan 0.000 0.530 51 S N 0.893 116.602 115.700 0.014 0.000 2.515 51 S HA 0.046 4.518 4.470 0.003 0.000 0.231 51 S C 1.684 176.262 174.600 -0.038 0.000 0.987 51 S CA 0.208 58.430 58.200 0.037 0.000 0.936 51 S CB -0.053 63.192 63.200 0.075 0.000 0.766 51 S HN 0.260 nan 8.310 nan 0.000 0.528 52 R N 0.735 121.206 120.500 -0.050 0.000 2.297 52 R HA 0.178 4.519 4.340 0.003 0.000 0.197 52 R C 1.051 177.328 176.300 -0.039 0.000 0.943 52 R CA 0.413 56.472 56.100 -0.068 0.000 1.038 52 R CB 0.077 30.337 30.300 -0.067 0.000 0.957 52 R HN 0.202 nan 8.270 nan 0.000 0.484 53 S N 0.517 116.206 115.700 -0.018 0.000 2.605 53 S HA 0.200 4.671 4.470 0.003 0.000 0.217 53 S C 0.618 175.221 174.600 0.006 0.000 0.958 53 S CA -0.017 58.179 58.200 -0.007 0.000 0.919 53 S CB 0.149 63.347 63.200 -0.004 0.000 0.780 53 S HN 0.156 nan 8.310 nan 0.000 0.507 54 I N 2.590 123.167 120.570 0.012 0.000 2.452 54 I HA 0.062 4.234 4.170 0.003 0.000 0.287 54 I C 1.214 177.353 176.117 0.036 0.000 1.079 54 I CA 0.112 61.435 61.300 0.039 0.000 1.387 54 I CB 0.949 39.000 38.000 0.085 0.000 1.404 54 I HN 0.245 nan 8.210 nan 0.000 0.522 55 Q N 5.049 124.872 119.800 0.038 0.000 2.423 55 Q HA 0.285 4.626 4.340 0.003 0.000 0.231 55 Q C 0.315 176.347 176.000 0.053 0.000 0.894 55 Q CA 0.416 56.242 55.803 0.038 0.000 0.938 55 Q CB 1.079 29.832 28.738 0.026 0.000 1.079 55 Q HN 0.633 nan 8.270 nan 0.000 0.552 56 M N 1.296 120.930 119.600 0.057 0.000 2.464 56 M HA 0.450 4.932 4.480 0.003 0.000 0.308 56 M C -1.925 174.426 176.300 0.086 0.000 1.127 56 M CA -0.679 54.661 55.300 0.068 0.000 0.913 56 M CB 2.030 34.656 32.600 0.045 0.000 1.689 56 M HN 0.014 nan 8.290 nan 0.000 0.445 57 L N 4.432 125.723 121.223 0.114 0.000 2.333 57 L HA 0.591 4.933 4.340 0.003 0.000 0.280 57 L C -1.011 175.897 176.870 0.063 0.000 1.004 57 L CA -0.983 53.928 54.840 0.118 0.000 0.820 57 L CB 1.878 44.076 42.059 0.233 0.000 1.247 57 L HN 0.374 nan 8.230 nan 0.000 0.416 58 V N 4.940 124.865 119.914 0.017 0.000 2.383 58 V HA 0.381 4.503 4.120 0.003 0.000 0.275 58 V C 0.103 176.175 176.094 -0.036 0.000 1.036 58 V CA -0.194 62.097 62.300 -0.014 0.000 0.889 58 V CB 1.654 33.460 31.823 -0.029 0.000 0.985 58 V HN 0.495 nan 8.190 nan 0.000 0.459 59 I N 4.157 124.689 120.570 -0.062 0.000 2.354 59 I HA 0.289 4.461 4.170 0.003 0.000 0.286 59 I C -0.143 175.991 176.117 0.027 0.000 1.007 59 I CA -0.400 60.874 61.300 -0.044 0.000 1.167 59 I CB 1.511 39.361 38.000 -0.249 0.000 1.320 59 I HN 0.501 nan 8.210 nan 0.000 0.458 60 D N 5.393 125.860 120.400 0.111 0.000 2.359 60 D HA -0.057 4.585 4.640 0.003 0.000 0.250 60 D C 0.679 177.070 176.300 0.153 0.000 1.264 60 D CA 0.185 54.258 54.000 0.121 0.000 0.911 60 D CB 0.444 41.311 40.800 0.111 0.000 1.056 60 D HN 0.419 nan 8.370 nan 0.000 0.499 61 Y N 2.558 122.850 120.300 -0.013 0.000 2.569 61 Y HA -0.191 4.360 4.550 0.002 0.000 0.293 61 Y C 2.321 178.210 175.900 -0.019 0.000 1.144 61 Y CA 1.593 59.671 58.100 -0.037 0.000 1.321 61 Y CB 0.197 38.610 38.460 -0.077 0.000 0.982 61 Y HN 0.466 nan 8.280 nan 0.000 0.558 62 S N -0.910 114.845 115.700 0.091 0.000 2.446 62 S HA -0.005 4.467 4.470 0.003 0.000 0.225 62 S C 1.486 176.078 174.600 -0.012 0.000 1.016 62 S CA 0.264 58.491 58.200 0.046 0.000 0.943 62 S CB -0.031 63.207 63.200 0.064 0.000 0.786 62 S HN 0.281 nan 8.310 nan 0.000 0.508 63 R N 0.641 121.142 120.500 0.002 0.000 2.515 63 R HA 0.479 4.821 4.340 0.003 0.000 0.294 63 R C -0.026 176.161 176.300 -0.189 0.000 1.021 63 R CA -0.192 55.908 56.100 0.000 0.000 1.081 63 R CB -0.345 30.038 30.300 0.139 0.000 1.263 63 R HN 0.467 nan 8.270 nan 0.000 0.557 64 I N 1.186 121.536 120.570 -0.365 0.000 2.677 64 I HA 0.162 4.334 4.170 0.003 0.000 0.305 64 I C 0.101 175.943 176.117 -0.458 0.000 0.988 64 I CA -0.051 60.839 61.300 -0.684 0.000 1.260 64 I CB 1.374 38.925 38.000 -0.749 0.000 1.410 64 I HN 0.162 nan 8.210 nan 0.000 0.523 65 S N 2.832 118.272 115.700 -0.433 0.000 2.611 65 S HA 0.308 4.780 4.470 0.003 0.000 0.268 65 S C -0.462 174.029 174.600 -0.183 0.000 1.156 65 S CA -0.765 57.290 58.200 -0.242 0.000 0.817 65 S CB 1.444 64.544 63.200 -0.166 0.000 1.122 65 S HN 0.584 nan 8.310 nan 0.000 0.466 66 D N 0.941 121.279 120.400 -0.103 0.000 2.277 66 D HA 0.032 4.674 4.640 0.003 0.000 0.208 66 D C 1.271 177.556 176.300 -0.024 0.000 0.962 66 D CA 1.298 55.267 54.000 -0.051 0.000 0.865 66 D CB -0.162 40.627 40.800 -0.018 0.000 0.939 66 D HN 0.702 nan 8.370 nan 0.000 0.510 67 D N 0.574 120.951 120.400 -0.038 0.000 2.269 67 D HA -0.098 4.544 4.640 0.003 0.000 0.208 67 D C 1.892 178.194 176.300 0.003 0.000 0.963 67 D CA 0.570 54.557 54.000 -0.023 0.000 0.864 67 D CB -0.121 40.660 40.800 -0.032 0.000 0.936 67 D HN 0.286 nan 8.370 nan 0.000 0.505 68 V N -1.814 118.095 119.914 -0.009 0.000 3.506 68 V HA 0.079 4.201 4.120 0.003 0.000 0.263 68 V C 2.497 178.671 176.094 0.133 0.000 1.203 68 V CA 0.031 62.370 62.300 0.066 0.000 1.133 68 V CB -0.734 31.105 31.823 0.027 0.000 0.802 68 V HN 0.004 nan 8.190 nan 0.000 0.459 69 L N 1.347 122.612 121.223 0.070 0.000 2.017 69 L HA -0.158 4.184 4.340 0.003 0.000 0.208 69 L C 2.999 180.006 176.870 0.229 0.000 1.073 69 L CA 2.487 57.390 54.840 0.105 0.000 0.745 69 L CB -0.804 41.282 42.059 0.045 0.000 0.894 69 L HN 0.555 nan 8.230 nan 0.000 0.432 70 T N -1.850 112.840 114.554 0.227 0.000 2.777 70 T HA -0.196 4.156 4.350 0.003 0.000 0.266 70 T C 1.468 176.306 174.700 0.230 0.000 1.040 70 T CA 1.705 63.969 62.100 0.274 0.000 1.141 70 T CB -0.225 68.768 68.868 0.208 0.000 0.868 70 T HN 0.223 nan 8.240 nan 0.000 0.444 71 D N -0.433 120.092 120.400 0.208 0.000 2.221 71 D HA -0.065 4.577 4.640 0.003 0.000 0.204 71 D C 1.447 177.942 176.300 0.324 0.000 0.982 71 D CA 1.086 55.229 54.000 0.238 0.000 0.857 71 D CB -0.356 40.584 40.800 0.233 0.000 0.934 71 D HN 0.649 nan 8.370 nan 0.000 0.475 72 Y N 1.221 121.669 120.300 0.248 0.000 2.176 72 Y HA -0.175 4.376 4.550 0.002 0.000 0.291 72 Y C 2.386 178.466 175.900 0.300 0.000 1.122 72 Y CA 1.835 60.123 58.100 0.313 0.000 1.128 72 Y CB -0.328 38.330 38.460 0.330 0.000 1.005 72 Y HN -0.030 nan 8.280 nan 0.000 0.509 73 S N 0.029 115.895 115.700 0.277 0.000 2.374 73 S HA -0.286 4.185 4.470 0.003 0.000 0.227 73 S C 2.213 176.858 174.600 0.074 0.000 1.037 73 S CA 1.594 59.868 58.200 0.122 0.000 1.024 73 S CB -1.396 61.883 63.200 0.130 0.000 0.861 73 S HN 0.673 nan 8.310 nan 0.000 0.456 74 S N 2.392 118.172 115.700 0.133 0.000 2.343 74 S HA -0.166 4.306 4.470 0.003 0.000 0.219 74 S C 1.663 176.308 174.600 0.076 0.000 1.033 74 S CA 1.125 59.398 58.200 0.122 0.000 1.014 74 S CB -1.235 62.044 63.200 0.132 0.000 0.915 74 S HN 0.493 nan 8.310 nan 0.000 0.435 75 F N 2.683 122.621 119.950 -0.021 0.000 2.147 75 F HA -0.137 4.392 4.527 0.003 0.000 0.301 75 F C 2.425 178.146 175.800 -0.132 0.000 1.084 75 F CA 2.111 60.074 58.000 -0.062 0.000 1.268 75 F CB -0.245 38.731 39.000 -0.039 0.000 1.009 75 F HN 0.133 nan 8.300 nan 0.000 0.486 76 K N -0.318 119.922 120.400 -0.266 0.000 2.005 76 K HA -0.204 4.117 4.320 0.003 0.000 0.206 76 K C 2.201 178.685 176.600 -0.195 0.000 1.044 76 K CA 1.722 57.808 56.287 -0.334 0.000 0.942 76 K CB -1.016 31.271 32.500 -0.355 0.000 0.727 76 K HN 0.426 nan 8.250 nan 0.000 0.439 77 H N 1.746 120.713 119.070 -0.172 0.000 2.289 77 H HA -0.086 4.472 4.556 0.003 0.000 0.296 77 H C 1.988 177.234 175.328 -0.136 0.000 1.091 77 H CA 2.174 58.155 56.048 -0.112 0.000 1.274 77 H CB -0.344 29.382 29.762 -0.061 0.000 1.364 77 H HN 0.111 nan 8.280 nan 0.000 0.490 78 I N -0.045 120.298 120.570 -0.378 0.000 2.226 78 I HA -0.234 3.937 4.170 0.003 0.000 0.245 78 I C 2.215 178.122 176.117 -0.350 0.000 1.100 78 I CA 1.779 62.840 61.300 -0.398 0.000 1.374 78 I CB -0.714 37.139 38.000 -0.244 0.000 1.057 78 I HN 0.420 nan 8.210 nan 0.000 0.413 79 S N 0.393 115.824 115.700 -0.449 0.000 2.517 79 S HA 0.007 4.478 4.470 0.003 0.000 0.228 79 S C 1.075 175.490 174.600 -0.308 0.000 1.060 79 S CA 0.057 58.007 58.200 -0.417 0.000 0.937 79 S CB -0.121 62.687 63.200 -0.653 0.000 0.840 79 S HN 0.557 nan 8.310 nan 0.000 0.546 80 C N 1.371 120.469 119.300 -0.336 0.000 3.495 80 C HA 0.577 5.039 4.460 0.003 0.000 0.201 80 C C -1.789 173.148 174.990 -0.088 0.000 1.408 80 C CA -1.881 57.039 59.018 -0.163 0.000 1.367 80 C CB 0.443 28.116 27.740 -0.112 0.000 1.845 80 C HN 0.275 nan 8.230 nan 0.000 0.500 81 P HA -0.100 nan 4.420 nan 0.000 0.217 81 P C 0.656 177.987 177.300 0.051 0.000 1.150 81 P CA 1.685 64.803 63.100 0.030 0.000 0.832 81 P CB 0.275 32.028 31.700 0.088 0.000 0.787 82 D N -0.473 119.947 120.400 0.034 0.000 2.325 82 D HA 0.199 4.841 4.640 0.003 0.000 0.225 82 D C 0.751 177.082 176.300 0.051 0.000 1.096 82 D CA 0.051 54.077 54.000 0.043 0.000 0.844 82 D CB -0.096 40.721 40.800 0.029 0.000 0.925 82 D HN 0.124 nan 8.370 nan 0.000 0.513 83 A N 0.680 123.535 122.820 0.059 0.000 2.388 83 A HA 0.236 4.558 4.320 0.003 0.000 0.257 83 A C 0.560 178.207 177.584 0.106 0.000 1.095 83 A CA -0.340 51.742 52.037 0.075 0.000 0.791 83 A CB 0.658 19.706 19.000 0.081 0.000 1.029 83 A HN -0.072 nan 8.150 nan 0.000 0.489 84 K N 1.080 121.536 120.400 0.093 0.000 2.414 84 K HA 0.186 4.507 4.320 0.003 0.000 0.272 84 K C -0.280 176.400 176.600 0.134 0.000 0.993 84 K CA 0.639 56.987 56.287 0.103 0.000 0.964 84 K CB 0.388 32.934 32.500 0.076 0.000 0.925 84 K HN 0.749 nan 8.250 nan 0.000 0.487 85 E N 1.185 121.476 120.200 0.152 0.000 2.183 85 E HA 0.351 4.702 4.350 0.003 0.000 0.271 85 E C -1.321 175.316 176.600 0.062 0.000 0.919 85 E CA -0.796 55.694 56.400 0.150 0.000 0.781 85 E CB 1.945 31.805 29.700 0.266 0.000 1.140 85 E HN 0.102 nan 8.360 nan 0.000 0.402 86 V N 4.186 124.107 119.914 0.011 0.000 2.577 86 V HA 0.326 4.448 4.120 0.003 0.000 0.303 86 V C -0.479 175.567 176.094 -0.079 0.000 1.042 86 V CA -0.932 61.371 62.300 0.004 0.000 0.872 86 V CB 1.500 33.379 31.823 0.094 0.000 0.998 86 V HN 0.607 nan 8.190 nan 0.000 0.423 87 I N 6.093 126.581 120.570 -0.138 0.000 2.365 87 I HA 0.506 4.678 4.170 0.003 0.000 0.291 87 I C 0.156 176.261 176.117 -0.020 0.000 1.004 87 I CA 0.024 61.210 61.300 -0.190 0.000 1.311 87 I CB 1.189 38.989 38.000 -0.333 0.000 1.401 87 I HN 0.662 nan 8.210 nan 0.000 0.491 88 I N 3.119 123.695 120.570 0.010 0.000 3.108 88 I HA 0.570 4.741 4.170 0.003 0.000 0.312 88 I C 0.182 176.327 176.117 0.047 0.000 1.095 88 I CA -0.754 60.583 61.300 0.062 0.000 1.000 88 I CB 1.944 39.961 38.000 0.028 0.000 1.229 88 I HN 0.468 nan 8.210 nan 0.000 0.454 89 N N 0.810 119.545 118.700 0.057 0.000 2.735 89 N HA -0.190 4.551 4.740 0.003 0.000 0.248 89 N C -0.369 175.179 175.510 0.063 0.000 1.083 89 N CA 0.797 53.889 53.050 0.071 0.000 0.703 89 N CB -1.840 36.695 38.487 0.080 0.000 1.005 89 N HN 0.797 nan 8.380 nan 0.000 0.550 90 C N 0.969 120.233 119.300 -0.060 0.000 2.593 90 C HA 0.414 4.876 4.460 0.003 0.000 0.409 90 C C -1.772 173.184 174.990 -0.057 0.000 1.304 90 C CA -1.293 57.586 59.018 -0.231 0.000 2.007 90 C CB -0.028 27.363 27.740 -0.581 0.000 2.614 90 C HN 0.242 nan 8.230 nan 0.000 0.585 91 P HA 0.117 nan 4.420 nan 0.000 0.272 91 P C 0.316 177.708 177.300 0.154 0.000 1.223 91 P CA 0.124 63.264 63.100 0.068 0.000 0.784 91 P CB 0.466 32.194 31.700 0.047 0.000 0.923 92 Q N 1.386 121.269 119.800 0.139 0.000 2.124 92 Q HA -0.131 4.210 4.340 0.003 0.000 0.202 92 Q C 0.643 176.648 176.000 0.008 0.000 0.977 92 Q CA 1.635 57.477 55.803 0.065 0.000 0.850 92 Q CB -0.401 28.335 28.738 -0.004 0.000 0.901 92 Q HN 0.625 nan 8.270 nan 0.000 0.429 93 D N -0.670 119.731 120.400 0.002 0.000 2.722 93 D HA 0.098 4.740 4.640 0.003 0.000 0.239 93 D C 0.374 176.634 176.300 -0.068 0.000 1.249 93 D CA -0.279 53.707 54.000 -0.024 0.000 0.830 93 D CB -0.339 40.457 40.800 -0.006 0.000 1.025 93 D HN 0.140 nan 8.370 nan 0.000 0.486 94 I N 0.496 120.983 120.570 -0.139 0.000 2.779 94 I HA 0.017 4.188 4.170 0.003 0.000 0.285 94 I C 0.372 176.289 176.117 -0.333 0.000 1.134 94 I CA -0.408 60.753 61.300 -0.232 0.000 1.398 94 I CB 1.166 38.962 38.000 -0.339 0.000 1.404 94 I HN -0.064 nan 8.210 nan 0.000 0.587 95 E N 4.999 125.067 120.200 -0.220 0.000 1.963 95 E HA 0.082 4.434 4.350 0.003 0.000 0.274 95 E C 0.333 176.797 176.600 -0.225 0.000 1.061 95 E CA -0.327 55.978 56.400 -0.157 0.000 0.847 95 E CB 0.409 30.075 29.700 -0.057 0.000 1.083 95 E HN 0.695 nan 8.360 nan 0.000 0.402 96 H N 3.376 122.341 119.070 -0.174 0.000 2.431 96 H HA -0.188 4.370 4.556 0.002 0.000 0.297 96 H C 1.519 176.420 175.328 -0.712 0.000 1.115 96 H CA 1.877 57.727 56.048 -0.330 0.000 1.277 96 H CB 0.189 29.808 29.762 -0.239 0.000 1.372 96 H HN 0.446 nan 8.280 nan 0.000 0.516 97 K N 0.570 120.679 120.400 -0.484 0.000 2.089 97 K HA -0.185 4.137 4.320 0.003 0.000 0.210 97 K C 2.042 178.331 176.600 -0.519 0.000 1.048 97 K CA 1.386 57.287 56.287 -0.643 0.000 0.926 97 K CB -0.451 32.022 32.500 -0.045 0.000 0.714 97 K HN 0.325 nan 8.250 nan 0.000 0.448 98 L N 1.008 122.071 121.223 -0.268 0.000 2.357 98 L HA -0.199 4.143 4.340 0.003 0.000 0.220 98 L C 2.123 178.939 176.870 -0.091 0.000 1.123 98 L CA 0.904 55.668 54.840 -0.127 0.000 0.782 98 L CB -0.438 41.598 42.059 -0.038 0.000 0.910 98 L HN 0.220 nan 8.230 nan 0.000 0.442 99 L N -2.365 118.715 121.223 -0.237 0.000 2.477 99 L HA -0.014 4.327 4.340 0.003 0.000 0.220 99 L C 2.094 179.037 176.870 0.122 0.000 1.106 99 L CA -0.014 54.864 54.840 0.064 0.000 0.851 99 L CB -0.227 41.806 42.059 -0.043 0.000 0.994 99 L HN 0.109 nan 8.230 nan 0.000 0.462 100 F N 1.332 121.277 119.950 -0.009 0.000 2.269 100 F HA -0.212 4.317 4.527 0.004 0.000 0.301 100 F C 2.435 178.240 175.800 0.007 0.000 1.082 100 F CA 1.027 59.000 58.000 -0.044 0.000 1.360 100 F CB -0.868 37.997 39.000 -0.225 0.000 1.041 100 F HN 0.176 nan 8.300 nan 0.000 0.512 101 K N -0.138 120.266 120.400 0.008 0.000 2.442 101 K HA -0.208 4.114 4.320 0.003 0.000 0.200 101 K C -0.184 176.251 176.600 -0.275 0.000 1.045 101 K CA 1.153 57.303 56.287 -0.229 0.000 0.937 101 K CB -0.684 31.540 32.500 -0.461 0.000 0.757 101 K HN 0.275 nan 8.250 nan 0.000 0.474 102 W N 2.222 123.620 121.300 0.163 0.000 2.292 102 W HA 0.351 5.013 4.660 0.004 0.000 0.352 102 W C -0.136 176.515 176.519 0.220 0.000 0.962 102 W CA -1.031 56.431 57.345 0.195 0.000 1.496 102 W CB 0.229 29.784 29.460 0.159 0.000 1.381 102 W HN 0.048 nan 8.180 nan 0.000 0.363 103 N N 1.371 120.276 118.700 0.342 0.000 2.519 103 N HA -0.145 4.597 4.740 0.003 0.000 0.186 103 N C 0.702 176.360 175.510 0.246 0.000 1.062 103 N CA 0.732 53.940 53.050 0.263 0.000 0.910 103 N CB 0.027 38.617 38.487 0.173 0.000 0.958 103 N HN 0.403 nan 8.380 nan 0.000 0.445 104 N N 0.431 119.297 118.700 0.276 0.000 2.365 104 N HA 0.052 4.794 4.740 0.003 0.000 0.257 104 N C -0.872 174.754 175.510 0.194 0.000 1.287 104 N CA -0.328 52.842 53.050 0.200 0.000 0.882 104 N CB 0.773 39.364 38.487 0.174 0.000 1.250 104 N HN 0.079 nan 8.380 nan 0.000 0.507 105 L N 1.811 123.184 121.223 0.250 0.000 2.601 105 L HA -0.017 4.325 4.340 0.003 0.000 0.277 105 L C 0.992 177.917 176.870 0.092 0.000 1.219 105 L CA 0.577 55.530 54.840 0.189 0.000 0.915 105 L CB 0.530 42.754 42.059 0.274 0.000 1.160 105 L HN 0.192 nan 8.230 nan 0.000 0.494 106 A N 3.486 126.345 122.820 0.065 0.000 2.312 106 A HA 0.708 5.030 4.320 0.003 0.000 0.215 106 A C 0.666 178.279 177.584 0.049 0.000 1.256 106 A CA 0.546 52.609 52.037 0.044 0.000 0.966 106 A CB 0.075 19.111 19.000 0.060 0.000 1.053 106 A HN 0.937 nan 8.150 nan 0.000 0.510 107 G N -1.425 107.398 108.800 0.038 0.000 2.673 107 G HA2 0.516 4.478 3.960 0.003 0.000 0.292 107 G HA3 0.516 4.478 3.960 0.003 0.000 0.292 107 G C -1.951 172.890 174.900 -0.099 0.000 1.450 107 G CA -0.275 44.830 45.100 0.008 0.000 0.837 107 G HN 0.484 nan 8.290 nan 0.000 0.505 108 V N 0.360 120.118 119.914 -0.259 0.000 2.686 108 V HA 0.700 4.822 4.120 0.003 0.000 0.306 108 V C -1.355 174.399 176.094 -0.568 0.000 1.065 108 V CA -0.647 61.445 62.300 -0.348 0.000 0.894 108 V CB 1.734 33.352 31.823 -0.341 0.000 1.004 108 V HN 0.630 nan 8.190 nan 0.000 0.424 109 F N 3.290 123.133 119.950 -0.179 0.000 2.540 109 F HA 0.672 5.200 4.527 0.003 0.000 0.317 109 F C -0.334 175.337 175.800 -0.215 0.000 1.104 109 F CA -0.696 57.263 58.000 -0.068 0.000 0.913 109 F CB 1.655 40.648 39.000 -0.012 0.000 1.170 109 F HN 0.339 nan 8.300 nan 0.000 0.450 110 Y N 2.119 122.541 120.300 0.203 0.000 2.403 110 Y HA 0.314 4.866 4.550 0.003 0.000 0.323 110 Y C 1.450 177.406 175.900 0.092 0.000 1.226 110 Y CA -0.470 57.685 58.100 0.092 0.000 1.235 110 Y CB 0.813 39.308 38.460 0.059 0.000 1.248 110 Y HN 0.569 nan 8.280 nan 0.000 0.489 111 I N 0.933 121.631 120.570 0.214 0.000 2.145 111 I HA -0.344 3.828 4.170 0.003 0.000 0.244 111 I C 0.864 177.057 176.117 0.127 0.000 1.075 111 I CA 1.952 63.334 61.300 0.136 0.000 1.332 111 I CB -0.082 37.983 38.000 0.109 0.000 1.033 111 I HN 0.701 nan 8.210 nan 0.000 0.410 112 D N -0.939 119.547 120.400 0.143 0.000 2.722 112 D HA 0.132 4.773 4.640 0.003 0.000 0.239 112 D C -0.269 176.106 176.300 0.126 0.000 1.249 112 D CA -0.309 53.755 54.000 0.107 0.000 0.830 112 D CB -0.526 40.319 40.800 0.075 0.000 1.025 112 D HN 0.108 nan 8.370 nan 0.000 0.486 113 D N 1.015 121.519 120.400 0.173 0.000 2.313 113 D HA 0.268 4.909 4.640 0.003 0.000 0.247 113 D C 0.261 176.624 176.300 0.105 0.000 1.094 113 D CA -0.215 53.896 54.000 0.185 0.000 0.925 113 D CB 1.083 42.068 40.800 0.308 0.000 1.188 113 D HN 0.251 nan 8.370 nan 0.000 0.430 114 D N -0.239 120.210 120.400 0.082 0.000 2.440 114 D HA 0.153 4.795 4.640 0.003 0.000 0.258 114 D C 1.027 177.321 176.300 -0.010 0.000 1.092 114 D CA -0.557 53.462 54.000 0.031 0.000 1.016 114 D CB 0.641 41.459 40.800 0.030 0.000 1.141 114 D HN 0.027 nan 8.370 nan 0.000 0.552 115 M N 0.033 119.612 119.600 -0.036 0.000 2.374 115 M HA -0.080 4.402 4.480 0.003 0.000 0.264 115 M C 0.505 176.758 176.300 -0.079 0.000 1.067 115 M CA 1.053 56.306 55.300 -0.079 0.000 1.103 115 M CB -0.650 31.909 32.600 -0.069 0.000 1.402 115 M HN 0.457 nan 8.290 nan 0.000 0.444 116 D N -0.037 120.341 120.400 -0.038 0.000 2.144 116 D HA -0.080 4.561 4.640 0.003 0.000 0.200 116 D C 1.878 178.159 176.300 -0.031 0.000 0.978 116 D CA 1.345 55.328 54.000 -0.028 0.000 0.833 116 D CB -0.021 40.780 40.800 0.001 0.000 0.961 116 D HN 0.268 nan 8.370 nan 0.000 0.470 117 T N 0.902 115.459 114.554 0.005 0.000 2.770 117 T HA -0.109 4.243 4.350 0.003 0.000 0.263 117 T C 1.859 176.496 174.700 -0.105 0.000 1.039 117 T CA 0.459 62.588 62.100 0.047 0.000 1.142 117 T CB -0.311 68.682 68.868 0.209 0.000 0.868 117 T HN 0.035 nan 8.240 nan 0.000 0.435 118 L N 1.233 122.331 121.223 -0.209 0.000 2.079 118 L HA -0.030 4.311 4.340 0.003 0.000 0.210 118 L C 2.005 178.594 176.870 -0.468 0.000 1.081 118 L CA 1.534 56.017 54.840 -0.596 0.000 0.752 118 L CB -0.750 40.951 42.059 -0.595 0.000 0.896 118 L HN 0.161 nan 8.230 nan 0.000 0.433 119 I N -0.257 120.146 120.570 -0.279 0.000 2.202 119 I HA -0.259 3.912 4.170 0.003 0.000 0.242 119 I C 2.471 178.459 176.117 -0.215 0.000 1.091 119 I CA 1.276 62.446 61.300 -0.216 0.000 1.368 119 I CB -1.173 36.742 38.000 -0.141 0.000 1.058 119 I HN 0.425 nan 8.210 nan 0.000 0.410 120 K N 0.988 121.258 120.400 -0.216 0.000 2.001 120 K HA -0.187 4.134 4.320 0.003 0.000 0.214 120 K C 2.127 178.461 176.600 -0.444 0.000 1.050 120 K CA 1.907 58.053 56.287 -0.235 0.000 0.934 120 K CB -0.537 31.867 32.500 -0.161 0.000 0.718 120 K HN 0.316 nan 8.250 nan 0.000 0.443 121 G N 1.690 109.974 108.800 -0.860 0.000 2.679 121 G HA2 -0.320 3.642 3.960 0.003 0.000 0.217 121 G HA3 -0.320 3.642 3.960 0.003 0.000 0.217 121 G C 1.460 176.171 174.900 -0.314 0.000 1.267 121 G CA 1.360 45.797 45.100 -1.105 0.000 0.799 121 G HN 0.240 nan 8.290 nan 0.000 0.606 122 M N 1.781 121.273 119.600 -0.181 0.000 2.144 122 M HA -0.148 4.334 4.480 0.003 0.000 0.260 122 M C 2.951 179.210 176.300 -0.069 0.000 1.067 122 M CA 1.902 57.150 55.300 -0.087 0.000 1.095 122 M CB -1.172 31.334 32.600 -0.156 0.000 1.365 122 M HN 0.506 nan 8.290 nan 0.000 0.406 123 S N 0.097 115.736 115.700 -0.101 0.000 2.399 123 S HA -0.121 4.351 4.470 0.003 0.000 0.231 123 S C 1.774 176.362 174.600 -0.020 0.000 1.022 123 S CA 0.857 59.022 58.200 -0.058 0.000 0.983 123 S CB -0.356 62.804 63.200 -0.066 0.000 0.803 123 S HN 0.496 nan 8.310 nan 0.000 0.480 124 K N 0.998 121.391 120.400 -0.013 0.000 2.103 124 K HA 0.191 4.512 4.320 0.003 0.000 0.204 124 K C 2.062 178.703 176.600 0.067 0.000 1.052 124 K CA 1.131 57.452 56.287 0.057 0.000 0.945 124 K CB -0.383 32.206 32.500 0.148 0.000 0.722 124 K HN 0.435 nan 8.250 nan 0.000 0.443 125 I N 1.013 121.621 120.570 0.063 0.000 2.493 125 I HA -0.215 3.957 4.170 0.003 0.000 0.254 125 I C 1.727 177.869 176.117 0.041 0.000 1.160 125 I CA 0.599 61.940 61.300 0.069 0.000 1.445 125 I CB -0.103 37.950 38.000 0.088 0.000 1.086 125 I HN 0.007 nan 8.210 nan 0.000 0.433 126 L N 0.194 121.430 121.223 0.022 0.000 2.465 126 L HA -0.104 4.238 4.340 0.003 0.000 0.224 126 L C 2.080 178.960 176.870 0.016 0.000 1.145 126 L CA 1.491 56.339 54.840 0.013 0.000 0.834 126 L CB -0.711 41.346 42.059 -0.003 0.000 0.944 126 L HN 0.257 nan 8.230 nan 0.000 0.451 127 Q N -0.700 119.114 119.800 0.023 0.000 2.320 127 Q HA 0.019 4.361 4.340 0.003 0.000 0.201 127 Q C -0.074 175.943 176.000 0.028 0.000 0.910 127 Q CA 0.093 55.910 55.803 0.025 0.000 0.946 127 Q CB 0.205 28.961 28.738 0.031 0.000 1.062 127 Q HN 0.404 nan 8.270 nan 0.000 0.503 128 D N 0.732 121.151 120.400 0.031 0.000 3.041 128 D HA -0.143 4.499 4.640 0.003 0.000 0.220 128 D C -0.393 175.926 176.300 0.032 0.000 1.157 128 D CA 0.840 54.858 54.000 0.029 0.000 0.876 128 D CB -0.552 40.260 40.800 0.020 0.000 1.107 128 D HN 0.497 nan 8.370 nan 0.000 0.422 129 E N -0.430 119.799 120.200 0.048 0.000 2.330 129 E HA 0.617 4.969 4.350 0.003 0.000 0.256 129 E C 0.640 177.281 176.600 0.068 0.000 1.146 129 E CA -0.496 55.938 56.400 0.057 0.000 0.945 129 E CB 0.943 30.694 29.700 0.086 0.000 1.182 129 E HN 0.078 nan 8.360 nan 0.000 0.480 130 M N 0.833 120.470 119.600 0.061 0.000 2.598 130 M HA 0.282 4.763 4.480 0.003 0.000 0.317 130 M C -1.131 175.247 176.300 0.131 0.000 1.179 130 M CA -0.579 54.758 55.300 0.062 0.000 0.936 130 M CB 2.318 34.902 32.600 -0.026 0.000 1.713 130 M HN 0.514 nan 8.290 nan 0.000 0.460 131 W N 5.404 126.643 121.300 -0.101 0.000 2.313 131 W HA 0.556 5.218 4.660 0.002 0.000 0.315 131 W C -2.434 173.981 176.519 -0.173 0.000 0.917 131 W CA -0.405 56.853 57.345 -0.144 0.000 1.626 131 W CB 0.427 29.753 29.460 -0.223 0.000 1.574 131 W HN 0.546 nan 8.180 nan 0.000 0.395 132 L N 2.954 123.988 121.223 -0.315 0.000 2.334 132 L HA 0.423 4.764 4.340 0.003 0.000 0.273 132 L C 1.029 177.695 176.870 -0.340 0.000 1.013 132 L CA -0.518 54.169 54.840 -0.257 0.000 0.816 132 L CB 1.994 43.973 42.059 -0.134 0.000 1.278 132 L HN -0.052 nan 8.230 nan 0.000 0.431 133 T N -0.175 114.258 114.554 -0.202 0.000 2.726 133 T HA 0.121 4.472 4.350 0.003 0.000 0.294 133 T C 1.189 175.798 174.700 -0.152 0.000 1.013 133 T CA 0.068 62.061 62.100 -0.179 0.000 0.996 133 T CB 0.863 69.699 68.868 -0.053 0.000 1.016 133 T HN 0.604 nan 8.240 nan 0.000 0.529 134 R N 0.242 120.656 120.500 -0.144 0.000 2.075 134 R HA 0.062 4.403 4.340 0.003 0.000 0.226 134 R C 2.422 178.657 176.300 -0.110 0.000 1.114 134 R CA 0.895 56.926 56.100 -0.116 0.000 0.972 134 R CB -0.020 30.218 30.300 -0.104 0.000 0.869 134 R HN 0.379 nan 8.270 nan 0.000 0.437 135 K N 0.550 120.865 120.400 -0.141 0.000 2.113 135 K HA -0.183 4.138 4.320 0.003 0.000 0.208 135 K C 1.927 178.354 176.600 -0.289 0.000 1.047 135 K CA 1.053 57.211 56.287 -0.215 0.000 0.928 135 K CB -0.409 31.927 32.500 -0.274 0.000 0.716 135 K HN 0.139 nan 8.250 nan 0.000 0.446 136 L N 0.844 121.929 121.223 -0.230 0.000 2.023 136 L HA -0.034 4.308 4.340 0.003 0.000 0.205 136 L C 2.224 179.165 176.870 0.119 0.000 1.073 136 L CA 2.019 56.805 54.840 -0.090 0.000 0.745 136 L CB -1.052 41.067 42.059 0.100 0.000 0.900 136 L HN 0.140 nan 8.230 nan 0.000 0.435 137 A N -0.933 121.926 122.820 0.065 0.000 1.948 137 A HA -0.343 3.979 4.320 0.003 0.000 0.220 137 A C 2.313 179.948 177.584 0.086 0.000 1.177 137 A CA 2.142 54.220 52.037 0.068 0.000 0.636 137 A CB -0.804 18.175 19.000 -0.034 0.000 0.815 137 A HN 0.708 nan 8.150 nan 0.000 0.449 138 Q N -0.747 119.070 119.800 0.028 0.000 2.050 138 Q HA -0.216 4.125 4.340 0.003 0.000 0.202 138 Q C 1.858 177.909 176.000 0.085 0.000 0.980 138 Q CA 1.663 57.484 55.803 0.030 0.000 0.840 138 Q CB -0.162 28.567 28.738 -0.016 0.000 0.898 138 Q HN 0.632 nan 8.270 nan 0.000 0.424 139 E N -0.178 120.077 120.200 0.091 0.000 2.077 139 E HA -0.195 4.157 4.350 0.003 0.000 0.193 139 E C 1.845 178.619 176.600 0.289 0.000 0.989 139 E CA 1.051 57.562 56.400 0.185 0.000 0.800 139 E CB -0.451 29.341 29.700 0.153 0.000 0.746 139 E HN 0.467 nan 8.360 nan 0.000 0.452 140 Y N 1.314 121.753 120.300 0.232 0.000 2.014 140 Y HA -0.232 4.319 4.550 0.002 0.000 0.270 140 Y C 2.524 178.398 175.900 -0.043 0.000 1.145 140 Y CA 1.663 59.741 58.100 -0.037 0.000 1.106 140 Y CB -0.576 37.815 38.460 -0.117 0.000 0.968 140 Y HN -0.019 nan 8.280 nan 0.000 0.484 141 I N -1.043 119.631 120.570 0.172 0.000 2.151 141 I HA -0.349 3.823 4.170 0.003 0.000 0.243 141 I C 2.199 178.400 176.117 0.139 0.000 1.080 141 I CA 1.204 62.572 61.300 0.113 0.000 1.339 141 I CB -0.641 37.397 38.000 0.064 0.000 1.039 141 I HN 0.223 nan 8.210 nan 0.000 0.409 142 L N 0.335 121.638 121.223 0.133 0.000 2.042 142 L HA -0.257 4.085 4.340 0.003 0.000 0.210 142 L C 2.614 179.566 176.870 0.138 0.000 1.076 142 L CA 2.037 56.944 54.840 0.112 0.000 0.749 142 L CB -1.134 40.986 42.059 0.101 0.000 0.893 142 L HN 0.326 nan 8.230 nan 0.000 0.432 143 H N -2.230 116.888 119.070 0.079 0.000 2.299 143 H HA -0.190 4.367 4.556 0.003 0.000 0.302 143 H C 2.213 177.574 175.328 0.055 0.000 1.078 143 H CA 2.019 58.091 56.048 0.041 0.000 1.323 143 H CB -0.206 29.521 29.762 -0.059 0.000 1.381 143 H HN 0.373 nan 8.280 nan 0.000 0.498 144 Y N -0.185 120.151 120.300 0.061 0.000 2.200 144 Y HA -0.166 4.386 4.550 0.005 0.000 0.290 144 Y C 2.918 178.792 175.900 -0.043 0.000 1.137 144 Y CA 0.892 59.000 58.100 0.014 0.000 1.163 144 Y CB -0.033 38.464 38.460 0.061 0.000 0.988 144 Y HN 0.121 nan 8.280 nan 0.000 0.518 145 R N 0.837 121.424 120.500 0.145 0.000 2.103 145 R HA -0.193 4.149 4.340 0.003 0.000 0.242 145 R C 2.086 178.384 176.300 -0.005 0.000 1.142 145 R CA 1.442 57.576 56.100 0.057 0.000 0.960 145 R CB -0.519 29.813 30.300 0.054 0.000 0.858 145 R HN 0.276 nan 8.270 nan 0.000 0.439 146 A N -1.095 121.700 122.820 -0.040 0.000 2.235 146 A HA 0.222 4.544 4.320 0.003 0.000 0.208 146 A C 1.494 178.988 177.584 -0.151 0.000 1.172 146 A CA 0.826 52.808 52.037 -0.091 0.000 0.786 146 A CB -0.486 18.451 19.000 -0.105 0.000 0.804 146 A HN 0.588 nan 8.150 nan 0.000 0.479 147 G N -0.572 108.127 108.800 -0.169 0.000 2.179 147 G HA2 -0.283 3.679 3.960 0.003 0.000 0.260 147 G HA3 -0.283 3.679 3.960 0.003 0.000 0.260 147 G C -0.105 174.597 174.900 -0.330 0.000 0.977 147 G CA 0.194 45.172 45.100 -0.203 0.000 0.641 147 G HN 0.624 nan 8.290 nan 0.000 0.533 148 N N 0.648 119.031 118.700 -0.529 0.000 2.479 148 N HA 0.556 5.298 4.740 0.003 0.000 0.257 148 N C 0.924 176.112 175.510 -0.537 0.000 1.232 148 N CA 0.592 53.279 53.050 -0.605 0.000 0.920 148 N CB 1.327 39.269 38.487 -0.909 0.000 1.105 148 N HN 0.178 nan 8.380 nan 0.000 0.444 149 S N -0.253 115.280 115.700 -0.279 0.000 2.967 149 S HA 0.285 4.756 4.470 0.003 0.000 0.167 149 S C 0.420 174.976 174.600 -0.074 0.000 0.696 149 S CA -0.456 57.603 58.200 -0.236 0.000 0.874 149 S CB 0.272 63.365 63.200 -0.178 0.000 0.718 149 S HN 0.278 nan 8.310 nan 0.000 0.634 150 V N 3.269 123.137 119.914 -0.078 0.000 2.924 150 V HA 0.263 4.384 4.120 0.003 0.000 0.305 150 V C -0.598 175.484 176.094 -0.020 0.000 1.073 150 V CA -0.173 62.091 62.300 -0.060 0.000 1.098 150 V CB 1.404 33.157 31.823 -0.117 0.000 1.000 150 V HN 0.422 nan 8.190 nan 0.000 0.484 151 V N 2.323 122.230 119.914 -0.010 0.000 2.398 151 V HA 0.376 4.497 4.120 0.003 0.000 0.286 151 V C 0.265 176.316 176.094 -0.072 0.000 1.026 151 V CA -0.574 61.738 62.300 0.021 0.000 0.868 151 V CB 1.106 32.975 31.823 0.078 0.000 0.982 151 V HN 0.879 nan 8.190 nan 0.000 0.443 152 T N 3.452 117.956 114.554 -0.082 0.000 2.853 152 T HA 0.197 4.549 4.350 0.003 0.000 0.298 152 T C 0.521 175.190 174.700 -0.052 0.000 0.978 152 T CA 0.486 62.501 62.100 -0.142 0.000 1.152 152 T CB 0.655 69.413 68.868 -0.183 0.000 0.914 152 T HN 1.071 nan 8.240 nan 0.000 0.539 153 S N 3.146 118.820 115.700 -0.044 0.000 2.614 153 S HA 0.157 4.629 4.470 0.003 0.000 0.265 153 S C 1.347 176.044 174.600 0.163 0.000 1.303 153 S CA -0.553 57.677 58.200 0.050 0.000 1.000 153 S CB 0.799 64.034 63.200 0.057 0.000 0.935 153 S HN 0.815 nan 8.310 nan 0.000 0.551 154 Q N 1.573 121.459 119.800 0.144 0.000 2.172 154 Q HA 0.016 4.358 4.340 0.003 0.000 0.200 154 Q C 2.082 178.189 176.000 0.178 0.000 0.964 154 Q CA 1.403 57.291 55.803 0.142 0.000 0.855 154 Q CB -0.313 28.479 28.738 0.091 0.000 0.918 154 Q HN 0.797 nan 8.270 nan 0.000 0.444 155 M N -0.835 118.905 119.600 0.233 0.000 2.108 155 M HA -0.239 4.243 4.480 0.003 0.000 0.261 155 M C 2.029 178.476 176.300 0.245 0.000 1.066 155 M CA 1.681 57.114 55.300 0.223 0.000 1.107 155 M CB -0.601 32.173 32.600 0.290 0.000 1.356 155 M HN 0.169 nan 8.290 nan 0.000 0.406 156 Y N 1.126 121.597 120.300 0.285 0.000 2.089 156 Y HA -0.227 4.324 4.550 0.002 0.000 0.282 156 Y C 2.459 178.433 175.900 0.124 0.000 1.139 156 Y CA 1.865 60.117 58.100 0.253 0.000 1.123 156 Y CB -0.505 38.128 38.460 0.288 0.000 0.980 156 Y HN 0.169 nan 8.280 nan 0.000 0.493 157 A N 0.427 123.404 122.820 0.262 0.000 2.093 157 A HA -0.250 4.071 4.320 0.003 0.000 0.222 157 A C 2.091 179.659 177.584 -0.026 0.000 1.162 157 A CA 2.084 54.186 52.037 0.108 0.000 0.655 157 A CB -0.643 18.454 19.000 0.163 0.000 0.805 157 A HN 0.630 nan 8.150 nan 0.000 0.461 158 K N -1.031 119.358 120.400 -0.019 0.000 2.305 158 K HA 0.098 4.420 4.320 0.003 0.000 0.199 158 K C -0.034 176.521 176.600 -0.075 0.000 1.047 158 K CA 0.266 56.535 56.287 -0.030 0.000 0.976 158 K CB -0.259 32.239 32.500 -0.003 0.000 0.765 158 K HN 0.595 nan 8.250 nan 0.000 0.474 159 L N -0.327 120.813 121.223 -0.138 0.000 2.360 159 L HA 0.301 4.642 4.340 0.003 0.000 0.271 159 L C 0.568 177.340 176.870 -0.164 0.000 1.057 159 L CA -0.959 53.797 54.840 -0.141 0.000 0.803 159 L CB 0.148 42.118 42.059 -0.148 0.000 1.207 159 L HN -0.088 nan 8.230 nan 0.000 0.445 160 T N -1.490 112.997 114.554 -0.112 0.000 2.724 160 T HA 0.112 4.464 4.350 0.003 0.000 0.324 160 T C 1.117 175.739 174.700 -0.130 0.000 1.071 160 T CA 0.083 62.125 62.100 -0.096 0.000 1.061 160 T CB 0.445 69.281 68.868 -0.053 0.000 0.990 160 T HN 0.697 nan 8.240 nan 0.000 0.543 161 K N 0.428 120.772 120.400 -0.094 0.000 2.063 161 K HA -0.016 4.306 4.320 0.003 0.000 0.208 161 K C 2.638 179.175 176.600 -0.104 0.000 1.048 161 K CA 1.117 57.354 56.287 -0.083 0.000 0.928 161 K CB -0.262 32.214 32.500 -0.040 0.000 0.713 161 K HN 0.363 nan 8.250 nan 0.000 0.442 162 R N 1.238 121.652 120.500 -0.143 0.000 2.097 162 R HA -0.139 4.203 4.340 0.003 0.000 0.236 162 R C 2.078 178.210 176.300 -0.280 0.000 1.135 162 R CA 1.782 57.734 56.100 -0.245 0.000 0.934 162 R CB -0.631 29.409 30.300 -0.433 0.000 0.846 162 R HN 0.445 nan 8.270 nan 0.000 0.431 163 E N 0.319 120.347 120.200 -0.286 0.000 2.085 163 E HA -0.230 4.122 4.350 0.003 0.000 0.194 163 E C 2.195 178.726 176.600 -0.115 0.000 0.994 163 E CA 1.290 57.569 56.400 -0.202 0.000 0.801 163 E CB -0.091 29.521 29.700 -0.146 0.000 0.743 163 E HN 0.458 nan 8.360 nan 0.000 0.453 164 Q N 0.666 120.375 119.800 -0.152 0.000 2.002 164 Q HA -0.246 4.096 4.340 0.003 0.000 0.204 164 Q C 2.312 178.370 176.000 0.097 0.000 0.988 164 Q CA 1.577 57.328 55.803 -0.086 0.000 0.843 164 Q CB -0.191 28.408 28.738 -0.231 0.000 0.908 164 Q HN 0.344 nan 8.270 nan 0.000 0.420 165 Q N 0.204 120.020 119.800 0.026 0.000 2.112 165 Q HA -0.187 4.154 4.340 0.003 0.000 0.206 165 Q C 2.034 178.051 176.000 0.029 0.000 0.987 165 Q CA 1.356 57.179 55.803 0.033 0.000 0.858 165 Q CB -0.168 28.567 28.738 -0.005 0.000 0.905 165 Q HN 0.448 nan 8.270 nan 0.000 0.420 166 I N -0.663 119.903 120.570 -0.006 0.000 2.500 166 I HA -0.184 3.987 4.170 0.003 0.000 0.252 166 I C 1.975 178.134 176.117 0.071 0.000 1.142 166 I CA 0.340 61.644 61.300 0.007 0.000 1.451 166 I CB 0.027 38.002 38.000 -0.040 0.000 1.093 166 I HN 0.193 nan 8.210 nan 0.000 0.430 167 I N 0.994 121.632 120.570 0.114 0.000 2.333 167 I HA -0.175 3.997 4.170 0.003 0.000 0.246 167 I C 2.335 178.580 176.117 0.214 0.000 1.106 167 I CA 1.546 62.966 61.300 0.200 0.000 1.411 167 I CB -0.306 37.857 38.000 0.273 0.000 1.082 167 I HN -0.000 nan 8.210 nan 0.000 0.420 168 K N 0.014 120.541 120.400 0.211 0.000 2.074 168 K HA -0.164 4.158 4.320 0.003 0.000 0.209 168 K C 1.998 178.651 176.600 0.087 0.000 1.048 168 K CA 1.527 57.899 56.287 0.142 0.000 0.926 168 K CB -0.356 32.219 32.500 0.126 0.000 0.713 168 K HN 0.337 nan 8.250 nan 0.000 0.444 169 L N 0.826 122.094 121.223 0.075 0.000 2.201 169 L HA -0.113 4.228 4.340 0.003 0.000 0.212 169 L C 2.360 179.266 176.870 0.059 0.000 1.105 169 L CA 0.627 55.495 54.840 0.047 0.000 0.775 169 L CB -0.347 41.727 42.059 0.025 0.000 0.913 169 L HN 0.260 nan 8.230 nan 0.000 0.440 170 L N -0.003 121.274 121.223 0.091 0.000 2.179 170 L HA -0.022 4.320 4.340 0.003 0.000 0.208 170 L C 1.967 178.897 176.870 0.100 0.000 1.096 170 L CA 1.070 55.974 54.840 0.107 0.000 0.779 170 L CB -0.365 41.786 42.059 0.154 0.000 0.922 170 L HN 0.289 nan 8.230 nan 0.000 0.443 171 G N -1.787 107.075 108.800 0.105 0.000 3.279 171 G HA2 0.004 3.966 3.960 0.003 0.000 0.230 171 G HA3 0.004 3.966 3.960 0.003 0.000 0.230 171 G C 0.721 175.637 174.900 0.026 0.000 1.230 171 G CA 0.164 45.307 45.100 0.070 0.000 0.891 171 G HN 0.344 nan 8.290 nan 0.000 0.518 172 S N -0.738 114.981 115.700 0.030 0.000 2.960 172 S HA 0.359 4.831 4.470 0.003 0.000 0.256 172 S C 1.449 176.060 174.600 0.018 0.000 1.017 172 S CA 0.112 58.320 58.200 0.013 0.000 1.144 172 S CB 0.760 63.967 63.200 0.010 0.000 1.109 172 S HN 1.028 nan 8.310 nan 0.000 0.638 173 G N 2.205 111.024 108.800 0.031 0.000 2.225 173 G HA2 -0.213 3.748 3.960 0.003 0.000 0.267 173 G HA3 -0.213 3.748 3.960 0.003 0.000 0.267 173 G C 0.260 175.179 174.900 0.032 0.000 1.024 173 G CA 0.191 45.312 45.100 0.035 0.000 0.784 173 G HN 0.926 nan 8.290 nan 0.000 0.507 174 A N -0.335 122.505 122.820 0.033 0.000 2.386 174 A HA 0.745 5.066 4.320 0.003 0.000 0.248 174 A C 1.078 178.683 177.584 0.034 0.000 1.082 174 A CA 1.006 53.059 52.037 0.026 0.000 0.789 174 A CB 0.643 19.654 19.000 0.018 0.000 1.025 174 A HN 1.779 nan 8.150 nan 0.000 0.490 175 S N 0.359 116.073 115.700 0.024 0.000 2.634 175 S HA 0.073 4.545 4.470 0.003 0.000 0.261 175 S C 1.207 175.824 174.600 0.029 0.000 1.271 175 S CA -0.084 58.133 58.200 0.028 0.000 0.985 175 S CB 0.297 63.509 63.200 0.019 0.000 0.968 175 S HN 0.712 nan 8.310 nan 0.000 0.568 176 N N 0.596 119.315 118.700 0.032 0.000 2.142 176 N HA 0.007 4.749 4.740 0.003 0.000 0.186 176 N C 1.413 176.930 175.510 0.013 0.000 1.023 176 N CA 1.490 54.556 53.050 0.028 0.000 0.852 176 N CB -0.575 37.930 38.487 0.030 0.000 0.998 176 N HN 0.571 nan 8.380 nan 0.000 0.424 177 I N 0.996 121.571 120.570 0.009 0.000 2.500 177 I HA -0.088 4.084 4.170 0.003 0.000 0.252 177 I C 1.763 177.872 176.117 -0.013 0.000 1.142 177 I CA 0.874 62.174 61.300 -0.000 0.000 1.451 177 I CB -0.339 37.663 38.000 0.003 0.000 1.093 177 I HN 0.125 nan 8.210 nan 0.000 0.430 178 E N 0.490 120.684 120.200 -0.011 0.000 2.268 178 E HA -0.112 4.239 4.350 0.003 0.000 0.195 178 E C 2.221 178.796 176.600 -0.041 0.000 0.995 178 E CA 0.959 57.345 56.400 -0.024 0.000 0.836 178 E CB -0.032 29.661 29.700 -0.011 0.000 0.763 178 E HN 0.519 nan 8.360 nan 0.000 0.491 179 I N 0.744 121.297 120.570 -0.028 0.000 2.429 179 I HA -0.106 4.065 4.170 0.003 0.000 0.247 179 I C 2.478 178.559 176.117 -0.061 0.000 1.099 179 I CA 0.479 61.757 61.300 -0.037 0.000 1.422 179 I CB -0.162 37.836 38.000 -0.004 0.000 1.112 179 I HN 0.016 nan 8.210 nan 0.000 0.430 180 A N 0.403 123.201 122.820 -0.038 0.000 2.032 180 A HA -0.271 4.050 4.320 0.003 0.000 0.221 180 A C 1.732 179.266 177.584 -0.084 0.000 1.165 180 A CA 2.332 54.348 52.037 -0.035 0.000 0.645 180 A CB -0.571 18.425 19.000 -0.007 0.000 0.807 180 A HN 0.370 nan 8.150 nan 0.000 0.453 181 D N -1.164 119.165 120.400 -0.118 0.000 2.240 181 D HA 0.046 4.688 4.640 0.003 0.000 0.206 181 D C 1.882 177.941 176.300 -0.403 0.000 0.963 181 D CA 0.853 54.745 54.000 -0.181 0.000 0.863 181 D CB -0.054 40.684 40.800 -0.104 0.000 0.973 181 D HN 0.409 nan 8.370 nan 0.000 0.501 182 K N -0.173 120.020 120.400 -0.344 0.000 2.366 182 K HA 0.144 4.465 4.320 0.003 0.000 0.198 182 K C 1.259 177.486 176.600 -0.623 0.000 1.044 182 K CA 0.460 56.488 56.287 -0.432 0.000 0.973 182 K CB 0.402 32.779 32.500 -0.205 0.000 0.767 182 K HN 0.158 nan 8.250 nan 0.000 0.475 183 L N -0.608 120.323 121.223 -0.487 0.000 2.731 183 L HA 0.230 4.572 4.340 0.003 0.000 0.240 183 L C -0.607 176.237 176.870 -0.042 0.000 1.120 183 L CA -0.333 54.363 54.840 -0.241 0.000 0.913 183 L CB 0.211 42.238 42.059 -0.054 0.000 1.213 183 L HN 0.043 nan 8.230 nan 0.000 0.515 184 F N -0.664 119.294 119.950 0.014 0.000 2.685 184 F HA -0.185 4.343 4.527 0.002 0.000 0.336 184 F C -0.467 175.343 175.800 0.016 0.000 1.061 184 F CA -0.291 57.717 58.000 0.013 0.000 1.118 184 F CB -2.013 36.994 39.000 0.011 0.000 1.436 184 F HN -0.171 nan 8.300 nan 0.000 0.816 185 V N -0.580 119.400 119.914 0.111 0.000 3.178 185 V HA 0.530 4.651 4.120 0.003 0.000 0.302 185 V C 0.071 176.198 176.094 0.054 0.000 1.262 185 V CA -0.989 61.364 62.300 0.087 0.000 1.030 185 V CB 2.088 33.962 31.823 0.083 0.000 1.074 185 V HN 0.412 nan 8.190 nan 0.000 0.438 186 S N 0.901 116.629 115.700 0.046 0.000 2.563 186 S HA -0.023 4.449 4.470 0.003 0.000 0.294 186 S C 1.217 175.830 174.600 0.021 0.000 1.279 186 S CA 0.590 58.806 58.200 0.028 0.000 1.069 186 S CB 0.396 63.606 63.200 0.017 0.000 0.828 186 S HN 0.932 nan 8.310 nan 0.000 0.497 187 E N 3.678 123.886 120.200 0.013 0.000 2.160 187 E HA -0.212 4.139 4.350 0.003 0.000 0.195 187 E C 0.826 177.428 176.600 0.004 0.000 0.991 187 E CA 1.194 57.599 56.400 0.009 0.000 0.810 187 E CB -0.091 29.613 29.700 0.007 0.000 0.742 187 E HN 0.712 nan 8.360 nan 0.000 0.466 188 N N -0.562 118.137 118.700 -0.002 0.000 2.461 188 N HA -0.006 4.736 4.740 0.003 0.000 0.188 188 N C 0.870 176.365 175.510 -0.026 0.000 1.134 188 N CA 0.618 53.658 53.050 -0.016 0.000 0.878 188 N CB 0.293 38.767 38.487 -0.020 0.000 0.972 188 N HN 0.071 nan 8.380 nan 0.000 0.456 189 T N -1.213 113.338 114.554 -0.006 0.000 2.953 189 T HA -0.003 4.349 4.350 0.003 0.000 0.247 189 T C 1.997 176.719 174.700 0.037 0.000 1.029 189 T CA 0.477 62.573 62.100 -0.006 0.000 1.144 189 T CB -0.374 68.512 68.868 0.031 0.000 0.870 189 T HN 0.046 nan 8.240 nan 0.000 0.446 190 V N 1.883 121.839 119.914 0.071 0.000 2.332 190 V HA -0.171 3.951 4.120 0.003 0.000 0.248 190 V C 2.297 178.413 176.094 0.037 0.000 1.055 190 V CA 2.197 64.550 62.300 0.090 0.000 1.038 190 V CB -0.506 31.346 31.823 0.047 0.000 0.651 190 V HN 0.383 nan 8.190 nan 0.000 0.450 191 K N -0.834 119.564 120.400 -0.004 0.000 2.360 191 K HA -0.128 4.193 4.320 0.003 0.000 0.201 191 K C 1.893 178.448 176.600 -0.076 0.000 1.046 191 K CA 1.826 58.088 56.287 -0.041 0.000 0.945 191 K CB -0.179 32.304 32.500 -0.029 0.000 0.750 191 K HN 0.669 nan 8.250 nan 0.000 0.464 192 T N -0.500 114.007 114.554 -0.079 0.000 2.976 192 T HA -0.018 4.334 4.350 0.003 0.000 0.257 192 T C 1.383 176.007 174.700 -0.127 0.000 1.051 192 T CA 0.519 62.542 62.100 -0.127 0.000 1.141 192 T CB -0.170 68.591 68.868 -0.178 0.000 0.881 192 T HN 0.273 nan 8.240 nan 0.000 0.461 193 H N 1.333 120.355 119.070 -0.081 0.000 2.321 193 H HA 0.100 4.658 4.556 0.003 0.000 0.300 193 H C 2.363 177.595 175.328 -0.160 0.000 1.087 193 H CA 1.017 57.012 56.048 -0.088 0.000 1.319 193 H CB -0.534 29.190 29.762 -0.064 0.000 1.379 193 H HN 0.254 nan 8.280 nan 0.000 0.501 194 L N -0.155 121.008 121.223 -0.101 0.000 2.043 194 L HA -0.275 4.067 4.340 0.003 0.000 0.212 194 L C 2.579 178.969 176.870 -0.800 0.000 1.075 194 L CA 1.829 56.404 54.840 -0.442 0.000 0.752 194 L CB -0.656 41.106 42.059 -0.496 0.000 0.891 194 L HN 0.359 nan 8.230 nan 0.000 0.432 195 H N 0.226 118.945 119.070 -0.585 0.000 2.456 195 H HA -0.133 4.424 4.556 0.002 0.000 0.296 195 H C 2.074 177.255 175.328 -0.245 0.000 1.079 195 H CA 1.741 57.518 56.048 -0.452 0.000 1.322 195 H CB 0.197 29.812 29.762 -0.244 0.000 1.388 195 H HN 0.307 nan 8.280 nan 0.000 0.538 196 N N -0.206 118.421 118.700 -0.122 0.000 2.207 196 N HA -0.106 4.636 4.740 0.003 0.000 0.182 196 N C 2.081 177.529 175.510 -0.103 0.000 1.020 196 N CA 1.170 54.174 53.050 -0.077 0.000 0.858 196 N CB -0.409 38.077 38.487 -0.002 0.000 0.991 196 N HN 0.214 nan 8.380 nan 0.000 0.427 197 V N 1.582 121.436 119.914 -0.100 0.000 2.233 197 V HA -0.211 3.911 4.120 0.003 0.000 0.247 197 V C 1.911 178.022 176.094 0.029 0.000 1.050 197 V CA 1.355 63.627 62.300 -0.047 0.000 1.010 197 V CB -0.780 31.039 31.823 -0.006 0.000 0.637 197 V HN 0.097 nan 8.190 nan 0.000 0.444 198 F N 0.571 120.394 119.950 -0.212 0.000 2.323 198 F HA -0.182 4.346 4.527 0.001 0.000 0.301 198 F C 2.249 177.897 175.800 -0.253 0.000 1.060 198 F CA 1.414 59.271 58.000 -0.239 0.000 1.398 198 F CB -0.970 37.898 39.000 -0.220 0.000 1.075 198 F HN 0.217 nan 8.300 nan 0.000 0.540 199 K N 0.290 120.651 120.400 -0.065 0.000 2.166 199 K HA -0.070 4.252 4.320 0.003 0.000 0.201 199 K C 1.979 178.521 176.600 -0.097 0.000 1.052 199 K CA 0.637 56.857 56.287 -0.112 0.000 0.969 199 K CB 0.198 32.615 32.500 -0.137 0.000 0.761 199 K HN 0.131 nan 8.250 nan 0.000 0.459 200 K N 0.375 120.713 120.400 -0.103 0.000 2.044 200 K HA -0.016 4.305 4.320 0.003 0.000 0.204 200 K C 2.050 178.553 176.600 -0.162 0.000 1.049 200 K CA 1.065 57.285 56.287 -0.111 0.000 0.945 200 K CB -0.064 32.374 32.500 -0.104 0.000 0.724 200 K HN 0.050 nan 8.250 nan 0.000 0.440 201 I N 1.409 121.821 120.570 -0.264 0.000 2.286 201 I HA -0.279 3.892 4.170 0.003 0.000 0.248 201 I C 1.159 177.105 176.117 -0.285 0.000 1.115 201 I CA 0.914 61.942 61.300 -0.454 0.000 1.392 201 I CB -0.057 37.478 38.000 -0.774 0.000 1.065 201 I HN 0.470 nan 8.210 nan 0.000 0.418 202 N N -0.190 118.391 118.700 -0.199 0.000 3.031 202 N HA -0.138 4.603 4.740 0.003 0.000 0.232 202 N C 0.132 175.550 175.510 -0.154 0.000 0.958 202 N CA 0.547 53.513 53.050 -0.140 0.000 0.964 202 N CB -1.042 37.385 38.487 -0.099 0.000 1.086 202 N HN 0.250 nan 8.380 nan 0.000 0.558 203 A N 1.392 124.075 122.820 -0.229 0.000 2.462 203 A HA 0.245 4.567 4.320 0.003 0.000 0.243 203 A C 1.319 178.765 177.584 -0.230 0.000 1.076 203 A CA 0.294 52.154 52.037 -0.294 0.000 0.773 203 A CB 0.399 19.042 19.000 -0.595 0.000 1.010 203 A HN 0.343 nan 8.150 nan 0.000 0.493 204 K N 0.827 121.119 120.400 -0.180 0.000 2.262 204 K HA -0.019 4.303 4.320 0.003 0.000 0.200 204 K C 0.241 176.793 176.600 -0.081 0.000 1.049 204 K CA 1.233 57.452 56.287 -0.113 0.000 0.979 204 K CB -0.037 32.408 32.500 -0.091 0.000 0.773 204 K HN 0.937 nan 8.250 nan 0.000 0.474 205 N N -1.080 117.516 118.700 -0.174 0.000 3.522 205 N HA 0.066 4.808 4.740 0.003 0.000 0.328 205 N C 0.378 175.678 175.510 -0.350 0.000 1.623 205 N CA -0.764 52.222 53.050 -0.107 0.000 0.812 205 N CB 0.662 39.144 38.487 -0.009 0.000 2.008 205 N HN -0.266 nan 8.380 nan 0.000 0.601 206 R N -1.124 119.330 120.500 -0.076 0.000 2.080 206 R HA 0.178 4.520 4.340 0.003 0.000 0.222 206 R C 1.710 177.970 176.300 -0.068 0.000 1.107 206 R CA 0.570 56.650 56.100 -0.035 0.000 0.980 206 R CB -0.493 29.922 30.300 0.191 0.000 0.879 206 R HN 0.468 nan 8.270 nan 0.000 0.439 207 L N 1.579 122.791 121.223 -0.019 0.000 2.013 207 L HA -0.222 4.120 4.340 0.003 0.000 0.212 207 L C 2.071 178.942 176.870 0.001 0.000 1.073 207 L CA 1.867 56.715 54.840 0.014 0.000 0.753 207 L CB -0.574 41.504 42.059 0.031 0.000 0.890 207 L HN 0.287 nan 8.230 nan 0.000 0.432 208 Q N -0.862 118.904 119.800 -0.056 0.000 2.096 208 Q HA -0.226 4.116 4.340 0.003 0.000 0.204 208 Q C 2.198 178.170 176.000 -0.046 0.000 0.982 208 Q CA 1.902 57.678 55.803 -0.044 0.000 0.850 208 Q CB -0.330 28.347 28.738 -0.101 0.000 0.901 208 Q HN 0.721 nan 8.270 nan 0.000 0.422 209 A N 1.063 123.744 122.820 -0.231 0.000 1.898 209 A HA -0.160 4.161 4.320 0.003 0.000 0.216 209 A C 2.078 179.737 177.584 0.126 0.000 1.181 209 A CA 1.380 53.318 52.037 -0.165 0.000 0.620 209 A CB -0.604 18.108 19.000 -0.479 0.000 0.819 209 A HN 0.440 nan 8.150 nan 0.000 0.442 210 L N -1.323 119.951 121.223 0.084 0.000 2.179 210 L HA 0.054 4.395 4.340 0.003 0.000 0.208 210 L C 2.047 178.985 176.870 0.114 0.000 1.096 210 L CA 1.443 56.357 54.840 0.124 0.000 0.779 210 L CB -0.327 41.788 42.059 0.093 0.000 0.922 210 L HN 0.312 nan 8.230 nan 0.000 0.443 211 I N -1.196 119.438 120.570 0.106 0.000 2.394 211 I HA -0.230 3.942 4.170 0.003 0.000 0.251 211 I C 2.297 178.468 176.117 0.091 0.000 1.136 211 I CA 1.544 62.890 61.300 0.077 0.000 1.425 211 I CB -0.457 37.612 38.000 0.114 0.000 1.079 211 I HN 0.541 nan 8.210 nan 0.000 0.425 212 W N 2.074 123.364 121.300 -0.017 0.000 2.355 212 W HA -0.224 4.437 4.660 0.001 0.000 0.309 212 W C 2.661 179.176 176.519 -0.006 0.000 1.206 212 W CA 2.116 59.455 57.345 -0.011 0.000 1.284 212 W CB -0.173 29.274 29.460 -0.020 0.000 1.145 212 W HN 0.081 nan 8.180 nan 0.000 0.502 213 A N 0.656 123.677 122.820 0.335 0.000 1.892 213 A HA -0.280 4.041 4.320 0.003 0.000 0.218 213 A C 1.897 179.409 177.584 -0.119 0.000 1.188 213 A CA 2.332 54.466 52.037 0.161 0.000 0.631 213 A CB -0.946 18.208 19.000 0.257 0.000 0.822 213 A HN 0.374 nan 8.150 nan 0.000 0.447 214 K N -0.924 119.427 120.400 -0.080 0.000 2.280 214 K HA -0.118 4.204 4.320 0.003 0.000 0.202 214 K C 1.576 178.064 176.600 -0.187 0.000 1.047 214 K CA 1.308 57.523 56.287 -0.120 0.000 0.942 214 K CB -0.088 32.353 32.500 -0.098 0.000 0.739 214 K HN 0.447 nan 8.250 nan 0.000 0.457 215 N N -0.145 118.393 118.700 -0.271 0.000 2.356 215 N HA 0.031 4.772 4.740 0.003 0.000 0.178 215 N C 0.337 175.591 175.510 -0.428 0.000 1.075 215 N CA 0.503 53.375 53.050 -0.298 0.000 0.889 215 N CB 0.503 38.832 38.487 -0.263 0.000 0.999 215 N HN 0.106 nan 8.380 nan 0.000 0.464 216 N N -0.403 117.906 118.700 -0.651 0.000 2.143 216 N HA 0.112 4.854 4.740 0.003 0.000 0.222 216 N C -0.245 174.915 175.510 -0.583 0.000 1.264 216 N CA 0.039 52.612 53.050 -0.795 0.000 0.897 216 N CB 1.531 39.028 38.487 -1.650 0.000 1.092 216 N HN 0.088 nan 8.380 nan 0.000 0.516 217 I N 0.467 120.776 120.570 -0.436 0.000 4.026 217 I HA 0.320 4.491 4.170 0.003 0.000 0.324 217 I C 0.481 176.418 176.117 -0.301 0.000 1.474 217 I CA -0.521 60.545 61.300 -0.389 0.000 1.107 217 I CB 0.033 37.897 38.000 -0.226 0.000 1.345 217 I HN -0.124 nan 8.210 nan 0.000 0.531 218 G N 1.056 109.716 108.800 -0.234 0.000 2.544 218 G HA2 0.371 4.333 3.960 0.003 0.000 0.242 218 G HA3 0.371 4.333 3.960 0.003 0.000 0.242 218 G C -0.256 174.534 174.900 -0.183 0.000 1.247 218 G CA -0.066 44.929 45.100 -0.175 0.000 0.840 218 G HN 0.198 nan 8.290 nan 0.000 0.578 219 I N 0.000 120.483 120.570 -0.145 0.000 2.984 219 I HA 0.000 4.172 4.170 0.003 0.000 0.288 219 I CA 0.000 61.229 61.300 -0.118 0.000 1.566 219 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 219 I HN 0.000 nan 8.210 nan 0.000 0.494