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 3lyc_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXGDG NITTENIPVS EYDCLELEGG DATA SEQUENCE GXVVNYTQSD APEGLEIKTD RNIFEKYEFN VENHKLKIRP KKEFRKHTNF DATA SEQUENCE RPTEFXVTAN SRNLKKLAAA GSTHVNINSP LQAEEFEAGL AGSGIIQFHD DATA SEQUENCE TASFTNLKIE IAGSGDFVGH KVYCEELNGD XAGSNTIVLG GTVGIAEFSI DATA SEQUENCE AGSGTVRAFD CTXDELECKI AGSGDIEAFV VNKIKAEIAG SGSVKYKGDP DATA SEQUENCE QDIQKKVXGS GKIEKVE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.923 174.900 0.039 0.000 0.946 0 G CA 0.000 45.124 45.100 0.039 0.000 0.502 28 D N 0.270 120.682 120.400 0.020 0.000 2.349 28 D HA 0.252 4.892 4.640 0.000 0.000 0.224 28 D C 1.845 178.148 176.300 0.005 0.000 1.029 28 D CA 0.882 54.889 54.000 0.012 0.000 0.879 28 D CB 0.034 40.840 40.800 0.011 0.000 0.906 28 D HN 1.744 nan 8.370 nan 0.000 0.528 29 G N 0.729 109.531 108.800 0.003 0.000 2.212 29 G HA2 -0.366 3.594 3.960 0.000 0.000 0.266 29 G HA3 -0.366 3.594 3.960 0.000 0.000 0.266 29 G C 0.383 175.273 174.900 -0.016 0.000 0.978 29 G CA 0.186 45.284 45.100 -0.004 0.000 0.632 29 G HN 0.569 nan 8.290 nan 0.000 0.537 30 N N 0.918 119.607 118.700 -0.018 0.000 2.895 30 N HA 0.375 5.115 4.740 0.000 0.000 0.277 30 N C 0.220 175.699 175.510 -0.052 0.000 1.185 30 N CA -0.426 52.606 53.050 -0.031 0.000 1.106 30 N CB -0.398 38.074 38.487 -0.024 0.000 1.422 30 N HN 0.262 nan 8.380 nan 0.000 0.521 31 I N 1.079 121.614 120.570 -0.059 0.000 2.533 31 I HA 0.086 4.256 4.170 0.000 0.000 0.284 31 I C 1.128 177.175 176.117 -0.117 0.000 1.109 31 I CA 0.297 61.545 61.300 -0.086 0.000 1.412 31 I CB 0.941 38.897 38.000 -0.073 0.000 1.396 31 I HN 0.249 nan 8.210 nan 0.000 0.543 32 T N 4.445 118.896 114.554 -0.171 0.000 2.907 32 T HA 0.598 4.948 4.350 0.000 0.000 0.292 32 T C -0.522 174.019 174.700 -0.265 0.000 1.043 32 T CA -0.482 61.483 62.100 -0.224 0.000 1.003 32 T CB 0.906 69.592 68.868 -0.303 0.000 1.084 32 T HN 0.568 nan 8.240 nan 0.000 0.483 33 T N 4.527 118.935 114.554 -0.242 0.000 2.809 33 T HA 0.453 4.803 4.350 0.000 0.000 0.296 33 T C -0.907 173.636 174.700 -0.260 0.000 1.015 33 T CA -0.703 61.263 62.100 -0.224 0.000 0.954 33 T CB 0.764 69.543 68.868 -0.147 0.000 0.950 33 T HN 0.486 nan 8.240 nan 0.000 0.450 34 E N 3.008 123.015 120.200 -0.322 0.000 2.158 34 E HA 0.244 4.594 4.350 0.000 0.000 0.271 34 E C -0.495 175.996 176.600 -0.183 0.000 0.911 34 E CA -0.720 55.495 56.400 -0.309 0.000 0.767 34 E CB 1.710 31.081 29.700 -0.549 0.000 1.120 34 E HN 0.406 nan 8.360 nan 0.000 0.405 35 N N 4.155 122.783 118.700 -0.120 0.000 2.420 35 N HA 0.138 4.878 4.740 0.000 0.000 0.249 35 N C -0.906 174.574 175.510 -0.051 0.000 1.033 35 N CA -0.340 52.665 53.050 -0.075 0.000 0.944 35 N CB 0.442 38.899 38.487 -0.050 0.000 1.113 35 N HN 0.352 nan 8.380 nan 0.000 0.502 36 I N 5.072 125.607 120.570 -0.060 0.000 2.304 36 I HA 0.330 4.500 4.170 0.000 0.000 0.291 36 I C -2.022 174.104 176.117 0.013 0.000 1.018 36 I CA -2.597 58.683 61.300 -0.034 0.000 1.260 36 I CB 0.643 38.572 38.000 -0.119 0.000 1.390 36 I HN 0.252 nan 8.210 nan 0.000 0.475 37 P HA 0.102 nan 4.420 nan 0.000 0.263 37 P C -0.581 176.758 177.300 0.065 0.000 1.195 37 P CA 0.157 63.285 63.100 0.048 0.000 0.762 37 P CB 0.479 32.207 31.700 0.047 0.000 0.799 38 V N 0.596 120.558 119.914 0.081 0.000 2.760 38 V HA 0.733 4.853 4.120 0.000 0.000 0.309 38 V C 0.025 176.191 176.094 0.119 0.000 1.077 38 V CA -0.890 61.474 62.300 0.108 0.000 0.910 38 V CB 1.717 33.626 31.823 0.143 0.000 1.008 38 V HN 0.543 nan 8.190 nan 0.000 0.424 39 S N 1.914 117.677 115.700 0.105 0.000 2.694 39 S HA 0.516 4.986 4.470 0.000 0.000 0.278 39 S C 0.136 174.775 174.600 0.065 0.000 1.152 39 S CA -0.376 57.864 58.200 0.066 0.000 1.010 39 S CB 0.913 64.137 63.200 0.040 0.000 1.104 39 S HN 1.140 nan 8.310 nan 0.000 0.547 40 E N 0.434 120.589 120.200 -0.075 0.000 2.502 40 E HA 0.147 4.497 4.350 0.000 0.000 0.261 40 E C -1.185 175.221 176.600 -0.322 0.000 0.974 40 E CA -0.001 56.259 56.400 -0.232 0.000 0.936 40 E CB 0.038 29.549 29.700 -0.315 0.000 0.926 40 E HN 0.634 nan 8.360 nan 0.000 0.459 41 Y N 1.553 121.718 120.300 -0.225 0.000 2.519 41 Y HA 0.358 4.908 4.550 0.000 0.000 0.336 41 Y C -1.040 174.879 175.900 0.032 0.000 1.089 41 Y CA -1.146 56.893 58.100 -0.102 0.000 1.025 41 Y CB 1.261 39.715 38.460 -0.010 0.000 1.318 41 Y HN 0.375 nan 8.280 nan 0.000 0.452 42 D N 0.782 121.311 120.400 0.215 0.000 2.563 42 D HA 0.204 4.844 4.640 0.000 0.000 0.237 42 D C -0.743 175.645 176.300 0.146 0.000 1.282 42 D CA -0.014 54.068 54.000 0.137 0.000 0.816 42 D CB 0.174 41.049 40.800 0.125 0.000 1.066 42 D HN 0.620 nan 8.370 nan 0.000 0.501 43 C N 0.962 120.400 119.300 0.230 0.000 2.481 43 C HA 0.751 5.211 4.460 0.000 0.000 0.324 43 C C -1.738 173.324 174.990 0.121 0.000 1.170 43 C CA -0.891 58.190 59.018 0.105 0.000 1.361 43 C CB 0.331 28.104 27.740 0.056 0.000 1.977 43 C HN 0.345 nan 8.230 nan 0.000 0.459 44 L N 5.662 126.914 121.223 0.049 0.000 2.343 44 L HA 0.643 4.983 4.340 0.000 0.000 0.278 44 L C -0.534 176.340 176.870 0.007 0.000 0.996 44 L CA 0.379 55.231 54.840 0.020 0.000 0.831 44 L CB 1.365 43.453 42.059 0.047 0.000 1.232 44 L HN 0.775 nan 8.230 nan 0.000 0.413 45 E N 5.783 125.983 120.200 0.001 0.000 2.185 45 E HA 0.566 4.916 4.350 0.000 0.000 0.261 45 E C -1.432 175.180 176.600 0.020 0.000 0.879 45 E CA -0.652 55.751 56.400 0.005 0.000 0.756 45 E CB 1.940 31.635 29.700 -0.008 0.000 1.152 45 E HN 0.387 nan 8.360 nan 0.000 0.416 46 L N 2.002 123.242 121.223 0.029 0.000 2.342 46 L HA 0.510 4.850 4.340 0.000 0.000 0.271 46 L C -0.226 176.655 176.870 0.019 0.000 1.008 46 L CA -0.571 54.293 54.840 0.040 0.000 0.818 46 L CB 1.623 43.710 42.059 0.047 0.000 1.296 46 L HN 0.429 nan 8.230 nan 0.000 0.427 47 E N 0.593 120.812 120.200 0.032 0.000 2.290 47 E HA 0.770 5.120 4.350 0.000 0.000 0.274 47 E C -0.488 176.139 176.600 0.045 0.000 0.889 47 E CA -0.651 55.757 56.400 0.013 0.000 0.760 47 E CB 2.449 32.140 29.700 -0.015 0.000 1.206 47 E HN 0.820 nan 8.360 nan 0.000 0.419 48 G N 1.094 109.888 108.800 -0.009 0.000 2.345 48 G HA2 0.461 4.421 3.960 0.000 0.000 0.285 48 G HA3 0.461 4.421 3.960 0.000 0.000 0.285 48 G C -1.219 173.639 174.900 -0.071 0.000 1.297 48 G CA -0.292 44.794 45.100 -0.024 0.000 0.875 48 G HN 0.621 nan 8.290 nan 0.000 0.506 49 G N -1.433 107.313 108.800 -0.089 0.000 2.571 49 G HA2 0.884 4.845 3.960 0.000 0.000 0.304 49 G HA3 0.884 4.845 3.960 0.000 0.000 0.304 49 G C 0.517 175.388 174.900 -0.047 0.000 1.314 49 G CA 0.987 46.061 45.100 -0.044 0.000 0.975 49 G HN 2.405 nan 8.290 nan 0.000 0.485 53 V N 4.676 124.699 119.914 0.182 0.000 2.347 53 V HA 0.538 4.659 4.120 0.000 0.000 0.280 53 V C -0.178 176.046 176.094 0.216 0.000 1.021 53 V CA -0.576 61.843 62.300 0.199 0.000 0.847 53 V CB 1.864 33.808 31.823 0.201 0.000 0.990 53 V HN 0.836 nan 8.190 nan 0.000 0.444 54 N N 4.234 123.050 118.700 0.193 0.000 2.511 54 N HA 0.336 5.077 4.740 0.000 0.000 0.249 54 N C -1.157 174.482 175.510 0.215 0.000 0.971 54 N CA -0.261 52.896 53.050 0.179 0.000 0.938 54 N CB 1.712 40.257 38.487 0.097 0.000 1.131 54 N HN 0.752 nan 8.380 nan 0.000 0.505 55 Y N 1.541 121.931 120.300 0.150 0.000 2.446 55 Y HA 0.557 5.107 4.550 0.000 0.000 0.338 55 Y C -0.226 175.747 175.900 0.121 0.000 1.055 55 Y CA -0.516 57.676 58.100 0.154 0.000 1.101 55 Y CB 1.372 39.950 38.460 0.197 0.000 1.221 55 Y HN 0.411 nan 8.280 nan 0.000 0.460 56 T N 2.816 116.799 114.554 -0.952 0.000 2.912 56 T HA 0.315 4.665 4.350 0.000 0.000 0.299 56 T C -1.305 172.853 174.700 -0.903 0.000 1.052 56 T CA -1.058 60.652 62.100 -0.650 0.000 0.996 56 T CB 1.743 70.448 68.868 -0.272 0.000 1.070 56 T HN 0.762 nan 8.240 nan 0.000 0.465 57 Q N 1.786 121.372 119.800 -0.357 0.000 2.278 57 Q HA 0.627 4.968 4.340 0.000 0.000 0.257 57 Q C -0.801 175.141 176.000 -0.097 0.000 0.928 57 Q CA -0.484 55.247 55.803 -0.119 0.000 0.932 57 Q CB 0.818 29.610 28.738 0.089 0.000 1.221 57 Q HN 0.990 nan 8.270 nan 0.000 0.434 58 S N 1.811 117.462 115.700 -0.082 0.000 2.565 58 S HA 0.186 4.656 4.470 0.000 0.000 0.269 58 S C -1.079 173.496 174.600 -0.043 0.000 1.153 58 S CA -1.044 57.119 58.200 -0.061 0.000 0.835 58 S CB 1.341 64.496 63.200 -0.075 0.000 1.122 58 S HN 0.657 nan 8.310 nan 0.000 0.462 59 D N 1.102 121.483 120.400 -0.032 0.000 2.688 59 D HA 0.618 5.258 4.640 0.000 0.000 0.228 59 D C -0.033 176.253 176.300 -0.024 0.000 1.116 59 D CA 0.239 54.225 54.000 -0.023 0.000 1.023 59 D CB -0.500 40.289 40.800 -0.017 0.000 1.100 59 D HN 0.900 nan 8.370 nan 0.000 0.487 60 A N 1.959 124.761 122.820 -0.030 0.000 2.593 60 A HA 0.692 5.012 4.320 0.000 0.000 0.290 60 A C -2.801 174.768 177.584 -0.025 0.000 1.126 60 A CA -1.485 50.537 52.037 -0.025 0.000 0.695 60 A CB 1.071 20.055 19.000 -0.027 0.000 1.290 60 A HN 0.148 nan 8.150 nan 0.000 0.414 61 P HA 0.282 nan 4.420 nan 0.000 0.266 61 P C -0.517 176.782 177.300 -0.002 0.000 1.195 61 P CA 0.266 63.362 63.100 -0.008 0.000 0.768 61 P CB 0.325 32.027 31.700 0.003 0.000 0.838 62 E N 0.794 120.993 120.200 -0.001 0.000 2.467 62 E HA 0.385 4.735 4.350 0.000 0.000 0.264 62 E C 0.793 177.457 176.600 0.108 0.000 1.020 62 E CA 1.050 57.475 56.400 0.042 0.000 0.945 62 E CB -0.020 29.720 29.700 0.067 0.000 0.942 62 E HN 0.572 nan 8.360 nan 0.000 0.449 63 G N 0.813 109.708 108.800 0.158 0.000 2.690 63 G HA2 0.606 4.566 3.960 0.000 0.000 0.293 63 G HA3 0.606 4.566 3.960 0.000 0.000 0.293 63 G C -1.927 173.068 174.900 0.157 0.000 1.399 63 G CA -0.626 44.547 45.100 0.122 0.000 0.890 63 G HN 0.338 nan 8.290 nan 0.000 0.485 64 L N 0.001 121.277 121.223 0.088 0.000 2.526 64 L HA 0.742 5.083 4.340 0.000 0.000 0.263 64 L C -1.039 175.826 176.870 -0.009 0.000 0.943 64 L CA -0.629 54.247 54.840 0.059 0.000 0.859 64 L CB 2.261 44.344 42.059 0.039 0.000 1.313 64 L HN 0.657 nan 8.230 nan 0.000 0.406 65 E N 5.098 125.289 120.200 -0.015 0.000 2.246 65 E HA 0.526 4.876 4.350 0.000 0.000 0.266 65 E C -1.583 174.970 176.600 -0.079 0.000 0.880 65 E CA -0.702 55.662 56.400 -0.060 0.000 0.762 65 E CB 1.548 31.224 29.700 -0.041 0.000 1.180 65 E HN 0.533 nan 8.360 nan 0.000 0.416 66 I N 3.806 124.283 120.570 -0.155 0.000 2.404 66 I HA 0.357 4.528 4.170 0.000 0.000 0.293 66 I C -0.283 175.703 176.117 -0.217 0.000 0.992 66 I CA -0.621 60.574 61.300 -0.176 0.000 1.149 66 I CB 1.490 39.348 38.000 -0.237 0.000 1.315 66 I HN 0.497 nan 8.210 nan 0.000 0.446 67 K N 4.172 124.440 120.400 -0.219 0.000 2.604 67 K HA 0.611 4.931 4.320 0.000 0.000 0.247 67 K C -0.890 175.544 176.600 -0.277 0.000 0.956 67 K CA -0.125 56.032 56.287 -0.217 0.000 0.896 67 K CB 1.613 34.035 32.500 -0.130 0.000 1.131 67 K HN 0.816 nan 8.250 nan 0.000 0.440 68 T N 1.123 115.496 114.554 -0.302 0.000 2.661 68 T HA 0.157 4.507 4.350 0.000 0.000 0.305 68 T C -1.629 172.967 174.700 -0.173 0.000 1.441 68 T CA -0.754 61.163 62.100 -0.304 0.000 0.999 68 T CB 0.879 69.314 68.868 -0.720 0.000 1.650 68 T HN 0.555 nan 8.240 nan 0.000 0.489 69 D N 1.656 121.999 120.400 -0.095 0.000 2.455 69 D HA 0.134 4.774 4.640 0.000 0.000 0.241 69 D C 1.017 177.315 176.300 -0.003 0.000 1.138 69 D CA -0.098 53.881 54.000 -0.035 0.000 0.877 69 D CB 1.296 42.100 40.800 0.007 0.000 1.187 69 D HN 0.370 nan 8.370 nan 0.000 0.451 70 R N 3.006 123.501 120.500 -0.008 0.000 2.097 70 R HA -0.213 4.127 4.340 0.000 0.000 0.236 70 R C 1.818 178.182 176.300 0.106 0.000 1.135 70 R CA 1.965 58.085 56.100 0.034 0.000 0.934 70 R CB -0.554 29.745 30.300 -0.002 0.000 0.846 70 R HN 0.581 nan 8.270 nan 0.000 0.431 71 N N 0.593 119.327 118.700 0.057 0.000 2.192 71 N HA -0.208 4.532 4.740 0.000 0.000 0.188 71 N C 1.817 177.347 175.510 0.032 0.000 1.013 71 N CA 2.170 55.243 53.050 0.038 0.000 0.863 71 N CB -0.580 37.917 38.487 0.017 0.000 0.990 71 N HN 0.453 nan 8.380 nan 0.000 0.430 72 I N -0.631 119.985 120.570 0.078 0.000 2.333 72 I HA -0.131 4.039 4.170 0.000 0.000 0.246 72 I C 2.145 178.381 176.117 0.197 0.000 1.106 72 I CA 0.695 62.073 61.300 0.131 0.000 1.411 72 I CB -0.331 37.769 38.000 0.167 0.000 1.082 72 I HN -0.057 nan 8.210 nan 0.000 0.420 73 F N 2.334 122.304 119.950 0.033 0.000 2.091 73 F HA -0.266 4.261 4.527 0.000 0.000 0.299 73 F C 2.325 178.226 175.800 0.168 0.000 1.103 73 F CA 1.882 59.942 58.000 0.100 0.000 1.228 73 F CB -0.244 38.759 39.000 0.005 0.000 0.984 73 F HN 0.046 nan 8.300 nan 0.000 0.477 74 E N -0.285 119.999 120.200 0.140 0.000 2.409 74 E HA -0.162 4.188 4.350 0.000 0.000 0.198 74 E C 1.643 178.172 176.600 -0.118 0.000 1.024 74 E CA 0.757 57.172 56.400 0.026 0.000 0.861 74 E CB -0.097 29.655 29.700 0.088 0.000 0.788 74 E HN 0.487 nan 8.360 nan 0.000 0.521 75 K N -0.386 119.892 120.400 -0.203 0.000 2.374 75 K HA 0.079 4.399 4.320 0.000 0.000 0.196 75 K C -0.268 176.207 176.600 -0.208 0.000 1.023 75 K CA 0.034 56.037 56.287 -0.472 0.000 1.103 75 K CB 0.474 32.532 32.500 -0.736 0.000 0.848 75 K HN 0.016 nan 8.250 nan 0.000 0.528 76 Y N 1.677 121.809 120.300 -0.281 0.000 2.457 76 Y HA 0.125 4.675 4.550 0.000 0.000 0.333 76 Y C 0.177 175.665 175.900 -0.688 0.000 1.119 76 Y CA -1.062 56.778 58.100 -0.434 0.000 1.143 76 Y CB 1.283 39.486 38.460 -0.428 0.000 1.230 76 Y HN 0.017 nan 8.280 nan 0.000 0.469 77 E N 1.181 120.986 120.200 -0.658 0.000 2.263 77 E HA 0.559 4.909 4.350 0.000 0.000 0.264 77 E C -1.803 174.297 176.600 -0.834 0.000 0.923 77 E CA -0.783 55.268 56.400 -0.581 0.000 0.802 77 E CB 1.743 31.296 29.700 -0.245 0.000 1.228 77 E HN 0.479 nan 8.360 nan 0.000 0.417 78 F N 0.834 120.791 119.950 0.012 0.000 2.541 78 F HA 0.336 4.863 4.527 0.000 0.000 0.368 78 F C -0.508 175.291 175.800 -0.002 0.000 1.530 78 F CA -0.949 57.063 58.000 0.020 0.000 1.102 78 F CB 0.486 39.504 39.000 0.029 0.000 1.382 78 F HN 0.236 nan 8.300 nan 0.000 0.541 79 N N 0.813 119.565 118.700 0.086 0.000 2.509 79 N HA 0.421 5.161 4.740 0.000 0.000 0.287 79 N C -0.475 175.058 175.510 0.038 0.000 1.121 79 N CA -0.383 52.704 53.050 0.062 0.000 0.977 79 N CB 2.437 40.942 38.487 0.030 0.000 1.167 79 N HN -0.030 nan 8.380 nan 0.000 0.476 80 V N 1.157 121.098 119.914 0.045 0.000 2.364 80 V HA 0.224 4.344 4.120 0.000 0.000 0.272 80 V C 0.329 176.461 176.094 0.064 0.000 1.036 80 V CA -0.454 61.873 62.300 0.046 0.000 0.880 80 V CB 0.715 32.576 31.823 0.063 0.000 0.991 80 V HN 0.614 nan 8.190 nan 0.000 0.460 81 E N 5.022 125.262 120.200 0.067 0.000 2.216 81 E HA 0.309 4.660 4.350 0.000 0.000 0.260 81 E C -0.369 176.291 176.600 0.100 0.000 0.880 81 E CA -0.634 55.808 56.400 0.070 0.000 0.765 81 E CB 0.610 30.333 29.700 0.039 0.000 1.174 81 E HN 0.687 nan 8.360 nan 0.000 0.417 82 N N 4.077 122.854 118.700 0.129 0.000 2.725 82 N HA -0.225 4.515 4.740 0.000 0.000 0.251 82 N C -0.732 174.926 175.510 0.247 0.000 1.031 82 N CA 1.477 54.613 53.050 0.143 0.000 0.720 82 N CB -1.467 37.055 38.487 0.058 0.000 0.930 82 N HN 0.783 nan 8.380 nan 0.000 0.543 83 H N -3.071 116.047 119.070 0.080 0.000 3.080 83 H HA -0.173 4.383 4.556 0.000 0.000 0.254 83 H C -0.260 175.152 175.328 0.140 0.000 1.179 83 H CA 1.538 57.661 56.048 0.124 0.000 1.144 83 H CB -1.338 28.479 29.762 0.093 0.000 1.261 83 H HN 0.504 nan 8.280 nan 0.000 0.333 84 K N 0.830 121.339 120.400 0.183 0.000 2.367 84 K HA 0.360 4.680 4.320 0.000 0.000 0.263 84 K C -0.443 176.179 176.600 0.037 0.000 1.000 84 K CA -1.072 55.278 56.287 0.105 0.000 0.891 84 K CB 1.864 34.402 32.500 0.062 0.000 1.117 84 K HN -0.060 nan 8.250 nan 0.000 0.443 85 L N 4.208 125.403 121.223 -0.046 0.000 2.295 85 L HA 0.174 4.514 4.340 0.000 0.000 0.288 85 L C -0.814 176.007 176.870 -0.081 0.000 1.079 85 L CA 0.170 54.903 54.840 -0.178 0.000 0.830 85 L CB -0.081 41.594 42.059 -0.639 0.000 1.200 85 L HN 0.402 nan 8.230 nan 0.000 0.438 86 K N 7.038 127.421 120.400 -0.028 0.000 2.316 86 K HA 0.474 4.794 4.320 0.000 0.000 0.267 86 K C -0.905 175.698 176.600 0.006 0.000 1.025 86 K CA -0.356 55.924 56.287 -0.012 0.000 0.896 86 K CB 1.409 33.896 32.500 -0.022 0.000 1.124 86 K HN 0.564 nan 8.250 nan 0.000 0.451 87 I N 5.484 126.082 120.570 0.047 0.000 2.328 87 I HA 0.336 4.506 4.170 0.000 0.000 0.287 87 I C 0.075 176.255 176.117 0.105 0.000 1.012 87 I CA -0.463 60.901 61.300 0.106 0.000 1.195 87 I CB 0.495 38.644 38.000 0.248 0.000 1.350 87 I HN 0.621 nan 8.210 nan 0.000 0.464 88 R N 5.181 125.681 120.500 -0.001 0.000 2.741 88 R HA 0.598 4.938 4.340 0.000 0.000 0.274 88 R C -3.356 172.486 176.300 -0.763 0.000 1.029 88 R CA -1.871 54.109 56.100 -0.201 0.000 0.880 88 R CB 0.885 31.087 30.300 -0.162 0.000 1.264 88 R HN 0.005 nan 8.270 nan 0.000 0.465 89 P HA 0.130 nan 4.420 nan 0.000 0.275 89 P C -0.897 176.189 177.300 -0.356 0.000 1.228 89 P CA -0.301 62.284 63.100 -0.859 0.000 0.786 89 P CB 0.547 31.912 31.700 -0.558 0.000 0.927 90 K N 1.836 122.133 120.400 -0.172 0.000 2.380 90 K HA -0.044 4.277 4.320 0.000 0.000 0.267 90 K C 1.399 177.976 176.600 -0.039 0.000 0.990 90 K CA -0.004 56.259 56.287 -0.040 0.000 0.946 90 K CB 0.238 32.810 32.500 0.120 0.000 0.937 90 K HN 0.237 nan 8.250 nan 0.000 0.491 91 K N 2.378 122.729 120.400 -0.081 0.000 2.089 91 K HA -0.217 4.103 4.320 0.000 0.000 0.210 91 K C 1.563 178.078 176.600 -0.142 0.000 1.048 91 K CA 1.986 58.213 56.287 -0.099 0.000 0.926 91 K CB -0.000 32.445 32.500 -0.092 0.000 0.714 91 K HN 0.669 nan 8.250 nan 0.000 0.448 92 E N -0.637 119.416 120.200 -0.246 0.000 2.516 92 E HA -0.151 4.199 4.350 0.000 0.000 0.199 92 E C 0.220 176.463 176.600 -0.595 0.000 1.069 92 E CA 0.716 56.854 56.400 -0.436 0.000 0.876 92 E CB -0.142 29.212 29.700 -0.576 0.000 0.843 92 E HN 0.363 nan 8.360 nan 0.000 0.530 93 F N 0.400 120.300 119.950 -0.084 0.000 2.764 93 F HA 0.383 4.910 4.527 0.000 0.000 0.310 93 F C 1.558 177.302 175.800 -0.094 0.000 1.124 93 F CA -0.592 57.360 58.000 -0.081 0.000 1.252 93 F CB 0.484 39.429 39.000 -0.092 0.000 1.010 93 F HN -0.159 nan 8.300 nan 0.000 0.518 94 R N 0.388 120.896 120.500 0.013 0.000 2.313 94 R HA 0.020 4.360 4.340 0.000 0.000 0.199 94 R C 2.110 178.405 176.300 -0.008 0.000 0.958 94 R CA 0.487 56.577 56.100 -0.018 0.000 1.047 94 R CB -0.167 30.104 30.300 -0.049 0.000 0.955 94 R HN 0.242 nan 8.270 nan 0.000 0.481 95 K N 0.826 121.230 120.400 0.006 0.000 2.633 95 K HA -0.072 4.249 4.320 0.000 0.000 0.193 95 K C 0.207 176.818 176.600 0.017 0.000 1.033 95 K CA 1.673 57.964 56.287 0.007 0.000 0.980 95 K CB -1.180 31.328 32.500 0.012 0.000 0.800 95 K HN 0.759 nan 8.250 nan 0.000 0.493 96 H N -4.353 114.728 119.070 0.019 0.000 2.818 96 H HA 0.216 4.772 4.556 0.000 0.000 0.270 96 H C 0.378 175.721 175.328 0.025 0.000 1.226 96 H CA -0.334 55.724 56.048 0.017 0.000 1.920 96 H CB -1.011 28.764 29.762 0.021 0.000 1.835 96 H HN 0.205 nan 8.280 nan 0.000 0.479 97 T N 3.084 117.648 114.554 0.017 0.000 3.928 97 T HA -0.049 4.301 4.350 0.000 0.000 0.247 97 T C 1.831 176.557 174.700 0.044 0.000 0.955 97 T CA 0.805 62.924 62.100 0.032 0.000 0.935 97 T CB -0.867 68.019 68.868 0.029 0.000 1.180 97 T HN 0.627 nan 8.240 nan 0.000 0.660 98 N N 2.013 120.739 118.700 0.044 0.000 2.091 98 N HA -0.141 4.599 4.740 0.000 0.000 0.193 98 N C 0.644 176.184 175.510 0.050 0.000 1.021 98 N CA 0.880 53.957 53.050 0.044 0.000 0.862 98 N CB -0.433 38.084 38.487 0.050 0.000 1.018 98 N HN 0.599 nan 8.380 nan 0.000 0.429 99 F N -0.404 119.582 119.950 0.061 0.000 2.506 99 F HA 0.604 5.131 4.527 0.000 0.000 0.351 99 F C 1.239 177.087 175.800 0.080 0.000 1.136 99 F CA -0.179 57.863 58.000 0.071 0.000 1.298 99 F CB -0.490 38.564 39.000 0.089 0.000 1.145 99 F HN 0.434 nan 8.300 nan 0.000 0.593 100 R N 3.759 124.304 120.500 0.074 0.000 2.412 100 R HA 0.657 4.997 4.340 0.000 0.000 0.304 100 R C -3.274 173.075 176.300 0.082 0.000 1.066 100 R CA -1.684 54.459 56.100 0.071 0.000 0.923 100 R CB 0.003 30.334 30.300 0.051 0.000 1.156 100 R HN 0.729 nan 8.270 nan 0.000 0.513 101 P HA 0.271 nan 4.420 nan 0.000 0.275 101 P C 0.412 177.765 177.300 0.089 0.000 1.228 101 P CA -0.044 63.133 63.100 0.128 0.000 0.786 101 P CB 1.443 33.285 31.700 0.237 0.000 0.927 102 T N 0.036 114.629 114.554 0.064 0.000 2.942 102 T HA -0.001 4.349 4.350 0.000 0.000 0.265 102 T C 0.266 174.994 174.700 0.047 0.000 1.062 102 T CA 1.179 63.305 62.100 0.043 0.000 1.139 102 T CB -0.111 68.770 68.868 0.022 0.000 0.883 102 T HN 0.539 nan 8.240 nan 0.000 0.468 103 E N -1.036 119.199 120.200 0.058 0.000 2.390 103 E HA 0.607 4.957 4.350 0.000 0.000 0.280 103 E C -1.628 175.046 176.600 0.125 0.000 0.992 103 E CA -0.749 55.692 56.400 0.068 0.000 0.790 103 E CB 2.444 32.153 29.700 0.015 0.000 1.248 103 E HN 0.046 nan 8.360 nan 0.000 0.447 107 T N 4.143 118.758 114.554 0.101 0.000 2.770 107 T HA 0.882 5.232 4.350 0.000 0.000 0.283 107 T C -0.027 174.740 174.700 0.112 0.000 0.988 107 T CA 0.048 62.203 62.100 0.092 0.000 0.957 107 T CB 1.729 70.621 68.868 0.041 0.000 0.930 107 T HN 1.211 nan 8.240 nan 0.000 0.443 108 A N 3.799 126.715 122.820 0.161 0.000 2.556 108 A HA 0.904 5.225 4.320 0.000 0.000 0.294 108 A C -1.136 176.541 177.584 0.154 0.000 1.091 108 A CA -1.036 51.142 52.037 0.234 0.000 0.704 108 A CB 1.553 20.780 19.000 0.379 0.000 1.300 108 A HN 0.837 nan 8.150 nan 0.000 0.406 109 N N -0.378 118.430 118.700 0.180 0.000 2.484 109 N HA 0.699 5.439 4.740 0.000 0.000 0.269 109 N C -1.172 174.368 175.510 0.049 0.000 1.237 109 N CA 0.154 53.169 53.050 -0.057 0.000 0.838 109 N CB 2.074 40.491 38.487 -0.118 0.000 1.593 109 N HN 1.232 nan 8.380 nan 0.000 0.485 110 S N 0.126 115.793 115.700 -0.054 0.000 2.588 110 S HA 0.464 4.934 4.470 0.000 0.000 0.269 110 S C 0.289 174.847 174.600 -0.070 0.000 1.157 110 S CA -0.862 57.230 58.200 -0.179 0.000 0.824 110 S CB 2.505 65.348 63.200 -0.595 0.000 1.126 110 S HN 0.614 nan 8.310 nan 0.000 0.464 111 R N 0.480 120.926 120.500 -0.091 0.000 2.115 111 R HA 0.243 4.583 4.340 0.000 0.000 0.226 111 R C 0.050 176.363 176.300 0.022 0.000 1.100 111 R CA 0.876 56.959 56.100 -0.028 0.000 0.980 111 R CB -0.061 30.221 30.300 -0.030 0.000 0.875 111 R HN 0.562 nan 8.270 nan 0.000 0.445 112 N N -0.195 118.517 118.700 0.020 0.000 2.284 112 N HA 0.334 5.075 4.740 0.000 0.000 0.289 112 N C -1.896 173.680 175.510 0.109 0.000 1.179 112 N CA -0.609 52.490 53.050 0.082 0.000 0.774 112 N CB 2.647 41.177 38.487 0.071 0.000 1.548 112 N HN -0.159 nan 8.380 nan 0.000 0.473 113 L N 1.843 123.179 121.223 0.189 0.000 2.580 113 L HA 0.327 4.667 4.340 0.000 0.000 0.266 113 L C 0.337 177.388 176.870 0.302 0.000 0.955 113 L CA -0.311 54.650 54.840 0.203 0.000 0.886 113 L CB 1.380 43.543 42.059 0.174 0.000 1.263 113 L HN 0.673 nan 8.230 nan 0.000 0.406 114 K N 2.726 123.148 120.400 0.037 0.000 2.373 114 K HA 0.365 4.685 4.320 0.000 0.000 0.200 114 K C 0.075 176.219 176.600 -0.761 0.000 1.054 114 K CA -0.303 55.897 56.287 -0.144 0.000 1.065 114 K CB 0.904 33.376 32.500 -0.046 0.000 0.886 114 K HN 0.348 nan 8.250 nan 0.000 0.546 115 K N 0.966 120.926 120.400 -0.734 0.000 2.557 115 K HA 0.347 4.667 4.320 0.000 0.000 0.257 115 K C -2.264 174.103 176.600 -0.388 0.000 0.933 115 K CA -0.771 55.082 56.287 -0.723 0.000 0.820 115 K CB 2.044 34.333 32.500 -0.351 0.000 1.330 115 K HN 0.136 nan 8.250 nan 0.000 0.432 116 L N 3.296 124.361 121.223 -0.264 0.000 2.491 116 L HA 0.715 5.055 4.340 0.000 0.000 0.267 116 L C -1.557 175.323 176.870 0.017 0.000 0.971 116 L CA -0.357 54.477 54.840 -0.010 0.000 0.857 116 L CB 1.784 43.960 42.059 0.195 0.000 1.226 116 L HN 0.856 nan 8.230 nan 0.000 0.408 117 A N 4.073 126.896 122.820 0.004 0.000 2.343 117 A HA 0.946 5.266 4.320 0.000 0.000 0.316 117 A C -0.903 176.694 177.584 0.022 0.000 1.104 117 A CA -0.199 51.842 52.037 0.007 0.000 0.768 117 A CB 1.680 20.668 19.000 -0.019 0.000 1.213 117 A HN 0.808 nan 8.150 nan 0.000 0.456 118 A N 1.262 124.097 122.820 0.025 0.000 2.374 118 A HA 0.863 5.183 4.320 0.000 0.000 0.305 118 A C -0.253 177.335 177.584 0.008 0.000 1.053 118 A CA 0.092 52.142 52.037 0.022 0.000 0.726 118 A CB 1.296 20.318 19.000 0.036 0.000 1.229 118 A HN 2.299 nan 8.150 nan 0.000 0.431 119 A N 1.338 124.157 122.820 -0.001 0.000 2.386 119 A HA 0.959 5.279 4.320 0.000 0.000 0.311 119 A C 0.665 178.243 177.584 -0.010 0.000 1.068 119 A CA 0.341 52.374 52.037 -0.007 0.000 0.743 119 A CB 0.999 19.992 19.000 -0.012 0.000 1.258 119 A HN 2.848 nan 8.150 nan 0.000 0.429 120 G N 0.559 109.353 108.800 -0.009 0.000 2.846 120 G HA2 0.076 4.036 3.960 0.000 0.000 0.225 120 G HA3 0.076 4.036 3.960 0.000 0.000 0.225 120 G C -0.110 174.787 174.900 -0.006 0.000 1.285 120 G CA 0.020 45.115 45.100 -0.009 0.000 1.055 120 G HN 1.691 nan 8.290 nan 0.000 0.579 121 S N 1.237 116.932 115.700 -0.008 0.000 2.733 121 S HA 0.746 5.216 4.470 0.000 0.000 0.307 121 S C -0.189 174.415 174.600 0.006 0.000 1.127 121 S CA 0.370 58.572 58.200 0.002 0.000 1.097 121 S CB 1.465 64.670 63.200 0.009 0.000 1.003 121 S HN 1.606 nan 8.310 nan 0.000 0.477 122 T N -0.109 114.457 114.554 0.019 0.000 2.916 122 T HA 0.567 4.917 4.350 0.000 0.000 0.305 122 T C -1.291 173.456 174.700 0.078 0.000 1.119 122 T CA -0.736 61.391 62.100 0.044 0.000 1.008 122 T CB 1.524 70.409 68.868 0.028 0.000 1.129 122 T HN 0.593 nan 8.240 nan 0.000 0.480 123 H N 0.936 120.028 119.070 0.037 0.000 2.762 123 H HA 0.647 5.203 4.556 0.000 0.000 0.310 123 H C -1.263 174.112 175.328 0.078 0.000 1.004 123 H CA -0.693 55.385 56.048 0.051 0.000 1.267 123 H CB 0.979 30.773 29.762 0.055 0.000 1.437 123 H HN 0.590 nan 8.280 nan 0.000 0.498 124 V N 5.841 125.858 119.914 0.173 0.000 2.347 124 V HA 0.216 4.336 4.120 0.000 0.000 0.280 124 V C -0.281 175.976 176.094 0.272 0.000 1.021 124 V CA -0.859 61.571 62.300 0.217 0.000 0.847 124 V CB 1.081 32.998 31.823 0.157 0.000 0.990 124 V HN 0.817 nan 8.190 nan 0.000 0.444 125 N N 5.222 124.129 118.700 0.344 0.000 2.444 125 N HA 0.442 5.182 4.740 0.000 0.000 0.262 125 N C -0.870 174.876 175.510 0.394 0.000 0.974 125 N CA -0.535 52.759 53.050 0.406 0.000 0.933 125 N CB 2.221 40.922 38.487 0.358 0.000 1.137 125 N HN 0.395 nan 8.380 nan 0.000 0.498 126 I N 2.686 123.515 120.570 0.431 0.000 2.291 126 I HA 0.154 4.324 4.170 0.000 0.000 0.290 126 I C 0.682 177.006 176.117 0.345 0.000 1.050 126 I CA -0.303 61.235 61.300 0.397 0.000 1.245 126 I CB 0.181 38.397 38.000 0.359 0.000 1.405 126 I HN 0.229 nan 8.210 nan 0.000 0.478 127 N N 4.009 122.845 118.700 0.227 0.000 2.295 127 N HA 0.050 4.790 4.740 0.000 0.000 0.221 127 N C 0.306 175.856 175.510 0.067 0.000 1.129 127 N CA 0.003 53.130 53.050 0.128 0.000 0.836 127 N CB 0.658 39.172 38.487 0.045 0.000 1.040 127 N HN 0.675 nan 8.380 nan 0.000 0.494 128 S N -1.269 114.472 115.700 0.068 0.000 2.705 128 S HA 0.659 5.130 4.470 0.000 0.000 0.280 128 S C -3.172 171.437 174.600 0.015 0.000 1.174 128 S CA -1.348 56.864 58.200 0.020 0.000 0.823 128 S CB 2.046 65.227 63.200 -0.031 0.000 1.162 128 S HN -0.254 nan 8.310 nan 0.000 0.487 129 P HA 0.427 nan 4.420 nan 0.000 0.269 129 P C -1.249 176.010 177.300 -0.069 0.000 1.209 129 P CA -0.263 62.814 63.100 -0.038 0.000 0.776 129 P CB 0.288 31.964 31.700 -0.039 0.000 0.876 130 L N 2.891 124.021 121.223 -0.154 0.000 2.385 130 L HA 0.560 4.900 4.340 0.000 0.000 0.273 130 L C -1.076 175.620 176.870 -0.291 0.000 0.990 130 L CA -0.279 54.443 54.840 -0.196 0.000 0.821 130 L CB 1.664 43.504 42.059 -0.365 0.000 1.279 130 L HN 0.225 nan 8.230 nan 0.000 0.412 131 Q N 3.991 123.710 119.800 -0.135 0.000 2.305 131 Q HA 0.858 5.198 4.340 0.000 0.000 0.271 131 Q C -2.078 173.973 176.000 0.085 0.000 1.046 131 Q CA -0.439 55.287 55.803 -0.129 0.000 0.798 131 Q CB 2.223 30.912 28.738 -0.082 0.000 1.286 131 Q HN 0.944 nan 8.270 nan 0.000 0.435 132 A N 2.852 125.798 122.820 0.209 0.000 2.599 132 A HA 0.380 4.700 4.320 0.000 0.000 0.294 132 A C 0.005 177.802 177.584 0.356 0.000 1.055 132 A CA -0.172 52.068 52.037 0.337 0.000 0.683 132 A CB 1.358 20.657 19.000 0.499 0.000 1.278 132 A HN 0.722 nan 8.150 nan 0.000 0.412 133 E N 0.524 120.860 120.200 0.227 0.000 2.031 133 E HA -0.037 4.313 4.350 0.000 0.000 0.193 133 E C 0.115 176.840 176.600 0.208 0.000 0.994 133 E CA 2.107 58.616 56.400 0.181 0.000 0.800 133 E CB 0.073 29.839 29.700 0.110 0.000 0.752 133 E HN 0.634 nan 8.360 nan 0.000 0.447 134 E N -1.185 119.116 120.200 0.168 0.000 2.248 134 E HA 0.467 4.818 4.350 0.000 0.000 0.267 134 E C -1.632 175.020 176.600 0.088 0.000 0.877 134 E CA -0.543 55.917 56.400 0.099 0.000 0.759 134 E CB 1.661 31.380 29.700 0.032 0.000 1.182 134 E HN 0.104 nan 8.360 nan 0.000 0.418 135 F N 1.261 121.081 119.950 -0.216 0.000 2.578 135 F HA 0.397 4.924 4.527 0.000 0.000 0.311 135 F C -1.087 174.567 175.800 -0.242 0.000 1.094 135 F CA -0.585 57.238 58.000 -0.294 0.000 0.923 135 F CB 1.716 40.293 39.000 -0.704 0.000 1.230 135 F HN 0.360 nan 8.300 nan 0.000 0.450 136 E N 4.243 124.100 120.200 -0.571 0.000 2.185 136 E HA 0.685 5.035 4.350 0.000 0.000 0.261 136 E C -1.754 174.705 176.600 -0.235 0.000 0.879 136 E CA -0.873 55.360 56.400 -0.279 0.000 0.756 136 E CB 1.487 31.042 29.700 -0.242 0.000 1.152 136 E HN 0.749 nan 8.360 nan 0.000 0.416 137 A N 3.611 126.490 122.820 0.099 0.000 2.256 137 A HA 0.685 5.005 4.320 0.000 0.000 0.317 137 A C -0.060 177.570 177.584 0.076 0.000 1.318 137 A CA -0.184 51.994 52.037 0.235 0.000 0.894 137 A CB 1.194 20.471 19.000 0.461 0.000 1.165 137 A HN 0.569 nan 8.150 nan 0.000 0.525 138 G N 0.818 109.648 108.800 0.049 0.000 2.461 138 G HA2 0.581 4.541 3.960 0.000 0.000 0.323 138 G HA3 0.581 4.541 3.960 0.000 0.000 0.323 138 G C -1.467 173.451 174.900 0.031 0.000 1.229 138 G CA -0.390 44.719 45.100 0.015 0.000 0.941 138 G HN 0.850 nan 8.290 nan 0.000 0.477 139 L N 2.171 123.406 121.223 0.019 0.000 2.446 139 L HA 0.792 5.132 4.340 0.000 0.000 0.268 139 L C -0.123 176.748 176.870 0.003 0.000 0.975 139 L CA -0.611 54.239 54.840 0.017 0.000 0.848 139 L CB 1.555 43.627 42.059 0.022 0.000 1.225 139 L HN 0.754 nan 8.230 nan 0.000 0.410 140 A N 3.320 126.140 122.820 -0.001 0.000 2.330 140 A HA 0.918 5.238 4.320 0.000 0.000 0.327 140 A C 0.679 178.260 177.584 -0.006 0.000 1.155 140 A CA 0.343 52.377 52.037 -0.006 0.000 0.803 140 A CB 0.973 19.967 19.000 -0.009 0.000 1.208 140 A HN 1.735 nan 8.150 nan 0.000 0.477 141 G N 1.156 109.952 108.800 -0.006 0.000 2.833 141 G HA2 -0.025 3.936 3.960 0.000 0.000 0.260 141 G HA3 -0.025 3.936 3.960 0.000 0.000 0.260 141 G C 0.166 175.062 174.900 -0.005 0.000 1.412 141 G CA 0.160 45.256 45.100 -0.006 0.000 0.986 141 G HN 1.743 nan 8.290 nan 0.000 0.556 142 S N 0.161 115.859 115.700 -0.005 0.000 2.599 142 S HA 0.943 5.414 4.470 0.000 0.000 0.287 142 S C 0.413 175.007 174.600 -0.009 0.000 1.105 142 S CA 0.698 58.894 58.200 -0.006 0.000 0.899 142 S CB 1.648 64.848 63.200 0.000 0.000 1.100 142 S HN 2.641 nan 8.310 nan 0.000 0.482 143 G N 0.418 109.205 108.800 -0.021 0.000 2.302 143 G HA2 0.288 4.249 3.960 0.000 0.000 0.276 143 G HA3 0.288 4.249 3.960 0.000 0.000 0.276 143 G C -1.961 172.880 174.900 -0.098 0.000 1.316 143 G CA -0.329 44.744 45.100 -0.044 0.000 0.988 143 G HN 0.983 nan 8.290 nan 0.000 0.479 144 I N -0.588 119.874 120.570 -0.180 0.000 2.841 144 I HA 0.733 4.903 4.170 0.000 0.000 0.298 144 I C -1.328 174.636 176.117 -0.254 0.000 1.304 144 I CA -1.372 59.776 61.300 -0.252 0.000 1.019 144 I CB 1.909 39.671 38.000 -0.396 0.000 1.282 144 I HN 0.606 nan 8.210 nan 0.000 0.432 145 I N 6.422 126.858 120.570 -0.222 0.000 2.436 145 I HA 0.368 4.538 4.170 0.000 0.000 0.289 145 I C -1.065 174.746 176.117 -0.509 0.000 1.010 145 I CA -0.483 60.686 61.300 -0.218 0.000 1.098 145 I CB 1.948 39.912 38.000 -0.060 0.000 1.266 145 I HN 0.534 nan 8.210 nan 0.000 0.434 146 Q N 5.585 125.127 119.800 -0.430 0.000 2.331 146 Q HA 0.539 4.880 4.340 0.000 0.000 0.272 146 Q C -1.727 174.063 176.000 -0.351 0.000 1.062 146 Q CA -0.836 54.578 55.803 -0.649 0.000 0.806 146 Q CB 2.422 30.780 28.738 -0.632 0.000 1.312 146 Q HN 0.310 nan 8.270 nan 0.000 0.431 147 F N 2.744 122.398 119.950 -0.492 0.000 2.335 147 F HA 0.283 4.810 4.527 0.000 0.000 0.365 147 F C 1.165 176.833 175.800 -0.220 0.000 1.122 147 F CA -0.833 57.030 58.000 -0.229 0.000 1.151 147 F CB 0.332 39.266 39.000 -0.109 0.000 1.282 147 F HN 0.685 nan 8.300 nan 0.000 0.513 148 H N -0.010 119.161 119.070 0.168 0.000 2.495 148 H HA -0.012 4.544 4.556 0.000 0.000 0.287 148 H C 0.456 175.857 175.328 0.121 0.000 1.033 148 H CA 0.952 57.074 56.048 0.124 0.000 1.307 148 H CB 0.524 30.350 29.762 0.105 0.000 1.401 148 H HN 0.434 nan 8.280 nan 0.000 0.555 149 D N -0.412 120.110 120.400 0.204 0.000 2.687 149 D HA 0.126 4.766 4.640 0.000 0.000 0.264 149 D C -0.280 176.086 176.300 0.111 0.000 1.091 149 D CA -0.510 53.574 54.000 0.140 0.000 1.123 149 D CB 1.443 42.302 40.800 0.098 0.000 1.407 149 D HN -0.160 nan 8.370 nan 0.000 0.591 150 T N 0.479 115.092 114.554 0.098 0.000 2.923 150 T HA 0.430 4.780 4.350 0.000 0.000 0.304 150 T C -0.185 174.508 174.700 -0.013 0.000 1.044 150 T CA 0.222 62.391 62.100 0.115 0.000 1.141 150 T CB 0.199 69.120 68.868 0.088 0.000 1.023 150 T HN 0.390 nan 8.240 nan 0.000 0.533 151 A N 3.111 125.914 122.820 -0.028 0.000 2.375 151 A HA 0.628 4.949 4.320 0.000 0.000 0.291 151 A C -0.139 177.095 177.584 -0.582 0.000 1.160 151 A CA -0.734 51.088 52.037 -0.358 0.000 0.747 151 A CB 1.267 20.196 19.000 -0.118 0.000 1.170 151 A HN 0.653 nan 8.150 nan 0.000 0.458 152 S N 1.560 116.674 115.700 -0.975 0.000 2.502 152 S HA 0.897 5.367 4.470 0.000 0.000 0.304 152 S C -0.993 173.026 174.600 -0.968 0.000 1.097 152 S CA -0.248 57.546 58.200 -0.677 0.000 1.045 152 S CB 0.565 63.605 63.200 -0.266 0.000 1.019 152 S HN 0.527 nan 8.310 nan 0.000 0.481 153 F N -0.609 119.388 119.950 0.079 0.000 2.715 153 F HA 0.472 4.999 4.527 0.000 0.000 0.318 153 F C 1.318 177.161 175.800 0.072 0.000 1.141 153 F CA -1.073 56.972 58.000 0.075 0.000 0.950 153 F CB 0.769 39.827 39.000 0.096 0.000 1.374 153 F HN 0.384 nan 8.300 nan 0.000 0.477 154 T N -0.738 113.980 114.554 0.272 0.000 2.901 154 T HA 0.104 4.454 4.350 0.000 0.000 0.252 154 T C 0.055 174.848 174.700 0.155 0.000 1.035 154 T CA 0.868 63.067 62.100 0.165 0.000 1.142 154 T CB -0.137 68.798 68.868 0.112 0.000 0.869 154 T HN 0.300 nan 8.240 nan 0.000 0.442 155 N N 1.214 120.005 118.700 0.152 0.000 2.352 155 N HA 0.529 5.269 4.740 0.000 0.000 0.291 155 N C -1.751 173.772 175.510 0.022 0.000 1.040 155 N CA -0.550 52.544 53.050 0.074 0.000 0.864 155 N CB 2.347 40.850 38.487 0.028 0.000 1.440 155 N HN 0.099 nan 8.380 nan 0.000 0.483 156 L N 0.676 121.887 121.223 -0.020 0.000 2.333 156 L HA 0.571 4.911 4.340 0.000 0.000 0.280 156 L C -0.461 176.334 176.870 -0.125 0.000 1.004 156 L CA -0.482 54.277 54.840 -0.134 0.000 0.820 156 L CB 1.369 43.374 42.059 -0.091 0.000 1.247 156 L HN 0.279 nan 8.230 nan 0.000 0.416 157 K N 6.303 126.630 120.400 -0.121 0.000 2.323 157 K HA 0.735 5.055 4.320 0.000 0.000 0.259 157 K C -1.102 175.414 176.600 -0.140 0.000 0.947 157 K CA -0.258 55.951 56.287 -0.130 0.000 0.819 157 K CB 1.115 33.551 32.500 -0.107 0.000 1.109 157 K HN 0.673 nan 8.250 nan 0.000 0.429 158 I N 3.472 123.925 120.570 -0.195 0.000 2.418 158 I HA 0.410 4.581 4.170 0.000 0.000 0.287 158 I C -0.115 175.923 176.117 -0.131 0.000 1.008 158 I CA -0.606 60.561 61.300 -0.221 0.000 1.104 158 I CB 2.097 39.810 38.000 -0.478 0.000 1.264 158 I HN 0.639 nan 8.210 nan 0.000 0.438 159 E N 7.510 127.663 120.200 -0.080 0.000 2.185 159 E HA 0.575 4.925 4.350 0.000 0.000 0.261 159 E C -1.113 175.471 176.600 -0.027 0.000 0.879 159 E CA -0.515 55.855 56.400 -0.049 0.000 0.756 159 E CB 2.644 32.317 29.700 -0.045 0.000 1.152 159 E HN 0.460 nan 8.360 nan 0.000 0.416 160 I N 2.145 122.703 120.570 -0.020 0.000 2.410 160 I HA 0.516 4.686 4.170 0.000 0.000 0.286 160 I C -0.522 175.590 176.117 -0.009 0.000 1.009 160 I CA -0.816 60.480 61.300 -0.008 0.000 1.111 160 I CB 1.811 39.811 38.000 -0.001 0.000 1.262 160 I HN 0.439 nan 8.210 nan 0.000 0.443 161 A N 4.893 127.708 122.820 -0.009 0.000 2.311 161 A HA 0.919 5.239 4.320 0.000 0.000 0.306 161 A C 0.280 177.859 177.584 -0.009 0.000 1.189 161 A CA 0.198 52.228 52.037 -0.010 0.000 0.791 161 A CB 0.999 19.991 19.000 -0.012 0.000 1.172 161 A HN 1.090 nan 8.150 nan 0.000 0.481 162 G N 0.910 109.705 108.800 -0.009 0.000 2.541 162 G HA2 0.052 4.012 3.960 0.000 0.000 0.208 162 G HA3 0.052 4.012 3.960 0.000 0.000 0.208 162 G C -0.045 174.849 174.900 -0.009 0.000 1.191 162 G CA -0.025 45.070 45.100 -0.008 0.000 1.217 162 G HN 1.427 nan 8.290 nan 0.000 0.566 163 S N 1.484 117.179 115.700 -0.009 0.000 2.080 163 S HA 0.657 5.128 4.470 0.000 0.000 0.162 163 S C 0.299 174.890 174.600 -0.014 0.000 1.618 163 S CA 0.273 58.466 58.200 -0.011 0.000 1.200 163 S CB 0.672 63.867 63.200 -0.009 0.000 1.135 163 S HN 1.426 nan 8.310 nan 0.000 0.455 164 G N 0.934 109.726 108.800 -0.014 0.000 2.473 164 G HA2 0.711 4.671 3.960 0.000 0.000 0.321 164 G HA3 0.711 4.671 3.960 0.000 0.000 0.321 164 G C -1.540 173.350 174.900 -0.018 0.000 1.200 164 G CA -0.554 44.535 45.100 -0.018 0.000 0.963 164 G HN 0.316 nan 8.290 nan 0.000 0.483 165 D N -0.654 119.726 120.400 -0.032 0.000 2.527 165 D HA 0.533 5.173 4.640 0.000 0.000 0.233 165 D C -1.485 174.806 176.300 -0.014 0.000 1.063 165 D CA -0.198 53.784 54.000 -0.030 0.000 0.880 165 D CB 2.660 43.419 40.800 -0.068 0.000 1.457 165 D HN 0.215 nan 8.370 nan 0.000 0.475 166 F N 1.178 121.030 119.950 -0.164 0.000 2.518 166 F HA 0.533 5.061 4.527 0.000 0.000 0.323 166 F C -1.523 174.122 175.800 -0.258 0.000 1.129 166 F CA -0.528 57.335 58.000 -0.228 0.000 0.920 166 F CB 1.370 40.242 39.000 -0.213 0.000 1.160 166 F HN 0.046 nan 8.300 nan 0.000 0.440 167 V N 4.652 123.977 119.914 -0.982 0.000 2.531 167 V HA 0.802 4.923 4.120 0.000 0.000 0.301 167 V C -0.242 175.211 176.094 -1.068 0.000 1.034 167 V CA -0.551 61.275 62.300 -0.790 0.000 0.865 167 V CB 1.598 33.081 31.823 -0.566 0.000 0.995 167 V HN 1.025 nan 8.190 nan 0.000 0.424 168 G N 2.172 110.562 108.800 -0.685 0.000 2.618 168 G HA2 0.334 4.294 3.960 0.000 0.000 0.289 168 G HA3 0.334 4.294 3.960 0.000 0.000 0.289 168 G C 0.005 174.801 174.900 -0.173 0.000 1.493 168 G CA -0.400 44.482 45.100 -0.363 0.000 1.133 168 G HN 0.729 nan 8.290 nan 0.000 0.578 169 H N 1.225 120.282 119.070 -0.021 0.000 2.524 169 H HA 0.056 4.612 4.556 0.000 0.000 0.282 169 H C 0.545 175.862 175.328 -0.018 0.000 1.016 169 H CA 0.786 56.832 56.048 -0.002 0.000 1.270 169 H CB 0.745 30.513 29.762 0.010 0.000 1.394 169 H HN 0.381 nan 8.280 nan 0.000 0.568 170 K N 1.156 121.602 120.400 0.076 0.000 3.084 170 K HA 0.312 4.632 4.320 0.000 0.000 0.172 170 K C -0.999 175.481 176.600 -0.200 0.000 1.078 170 K CA -0.158 56.101 56.287 -0.047 0.000 0.875 170 K CB 1.955 34.557 32.500 0.171 0.000 1.064 170 K HN -0.167 nan 8.250 nan 0.000 0.597 171 V N 1.993 121.719 119.914 -0.313 0.000 2.394 171 V HA 0.342 4.462 4.120 0.000 0.000 0.282 171 V C -0.905 174.895 176.094 -0.491 0.000 1.031 171 V CA -0.554 61.652 62.300 -0.157 0.000 0.881 171 V CB 0.480 32.386 31.823 0.138 0.000 0.982 171 V HN 0.361 nan 8.190 nan 0.000 0.451 172 Y N 4.109 124.451 120.300 0.070 0.000 2.363 172 Y HA 0.652 5.202 4.550 0.000 0.000 0.325 172 Y C 0.199 176.136 175.900 0.062 0.000 0.984 172 Y CA -0.764 57.363 58.100 0.044 0.000 1.248 172 Y CB 1.753 40.206 38.460 -0.011 0.000 1.116 172 Y HN 0.847 nan 8.280 nan 0.000 0.470 173 C N -0.176 119.248 119.300 0.208 0.000 3.318 173 C HA 0.532 4.992 4.460 0.000 0.000 0.322 173 C C 0.745 175.818 174.990 0.138 0.000 1.398 173 C CA -0.778 58.360 59.018 0.200 0.000 1.339 173 C CB 2.096 30.006 27.740 0.285 0.000 1.668 173 C HN 0.714 nan 8.230 nan 0.000 0.462 174 E N 0.589 120.858 120.200 0.115 0.000 2.122 174 E HA 0.101 4.452 4.350 0.000 0.000 0.190 174 E C 0.076 176.706 176.600 0.051 0.000 0.977 174 E CA 1.092 57.538 56.400 0.076 0.000 0.820 174 E CB 0.203 29.942 29.700 0.065 0.000 0.770 174 E HN 0.810 nan 8.360 nan 0.000 0.462 175 E N 0.245 120.472 120.200 0.045 0.000 2.275 175 E HA 0.463 4.813 4.350 0.000 0.000 0.270 175 E C -1.017 175.569 176.600 -0.023 0.000 0.882 175 E CA -0.379 56.021 56.400 -0.001 0.000 0.758 175 E CB 2.621 32.313 29.700 -0.013 0.000 1.195 175 E HN -0.071 nan 8.360 nan 0.000 0.419 176 L N 3.252 124.421 121.223 -0.090 0.000 2.381 176 L HA 0.524 4.864 4.340 0.000 0.000 0.274 176 L C -1.374 175.321 176.870 -0.292 0.000 0.988 176 L CA -0.677 54.068 54.840 -0.157 0.000 0.824 176 L CB 1.398 43.371 42.059 -0.144 0.000 1.263 176 L HN 0.403 nan 8.230 nan 0.000 0.410 177 N N 3.413 121.951 118.700 -0.269 0.000 2.442 177 N HA 0.502 5.242 4.740 0.000 0.000 0.274 177 N C -0.890 174.448 175.510 -0.288 0.000 1.002 177 N CA -0.279 52.594 53.050 -0.296 0.000 0.910 177 N CB 2.099 40.477 38.487 -0.181 0.000 1.244 177 N HN 0.767 nan 8.380 nan 0.000 0.492 178 G N 2.217 110.808 108.800 -0.348 0.000 2.468 178 G HA2 0.271 4.231 3.960 0.000 0.000 0.315 178 G HA3 0.271 4.231 3.960 0.000 0.000 0.315 178 G C -0.646 174.261 174.900 0.012 0.000 1.203 178 G CA -0.398 44.643 45.100 -0.100 0.000 0.962 178 G HN 0.569 nan 8.290 nan 0.000 0.476 182 G N 0.786 109.581 108.800 -0.009 0.000 2.659 182 G HA2 0.313 4.273 3.960 0.000 0.000 0.214 182 G HA3 0.313 4.273 3.960 0.000 0.000 0.214 182 G C -0.080 174.813 174.900 -0.012 0.000 1.191 182 G CA 0.015 45.109 45.100 -0.010 0.000 1.141 182 G HN 1.864 nan 8.290 nan 0.000 0.581 183 S N 2.447 118.139 115.700 -0.013 0.000 2.667 183 S HA 0.698 5.168 4.470 0.000 0.000 0.304 183 S C -0.529 174.060 174.600 -0.018 0.000 1.135 183 S CA -0.770 57.420 58.200 -0.016 0.000 1.125 183 S CB 0.820 64.012 63.200 -0.014 0.000 0.996 183 S HN 0.647 nan 8.310 nan 0.000 0.474 184 N N 1.355 120.041 118.700 -0.023 0.000 2.284 184 N HA 0.564 5.304 4.740 0.000 0.000 0.289 184 N C -1.212 174.276 175.510 -0.036 0.000 1.179 184 N CA -0.571 52.465 53.050 -0.024 0.000 0.774 184 N CB 2.227 40.704 38.487 -0.016 0.000 1.548 184 N HN 0.310 nan 8.380 nan 0.000 0.473 185 T N 0.903 115.437 114.554 -0.033 0.000 2.893 185 T HA 0.587 4.937 4.350 0.000 0.000 0.293 185 T C -0.306 174.379 174.700 -0.025 0.000 1.027 185 T CA -0.411 61.660 62.100 -0.048 0.000 0.988 185 T CB 1.329 70.168 68.868 -0.048 0.000 1.043 185 T HN 0.280 nan 8.240 nan 0.000 0.461 186 I N 2.764 123.306 120.570 -0.047 0.000 2.468 186 I HA 0.374 4.544 4.170 0.000 0.000 0.284 186 I C -0.725 175.383 176.117 -0.015 0.000 1.038 186 I CA -0.961 60.352 61.300 0.023 0.000 1.083 186 I CB 1.844 39.847 38.000 0.005 0.000 1.223 186 I HN 0.275 nan 8.210 nan 0.000 0.443 187 V N 7.637 127.556 119.914 0.008 0.000 2.383 187 V HA 0.467 4.587 4.120 0.000 0.000 0.275 187 V C -0.009 176.084 176.094 -0.001 0.000 1.036 187 V CA -0.324 61.955 62.300 -0.035 0.000 0.889 187 V CB 1.592 33.364 31.823 -0.085 0.000 0.985 187 V HN 0.485 nan 8.190 nan 0.000 0.459 188 L N 4.134 125.379 121.223 0.038 0.000 2.381 188 L HA 0.925 5.265 4.340 0.000 0.000 0.268 188 L C 0.329 177.253 176.870 0.090 0.000 0.997 188 L CA -0.315 54.575 54.840 0.084 0.000 0.818 188 L CB 2.389 44.528 42.059 0.133 0.000 1.310 188 L HN 0.769 nan 8.230 nan 0.000 0.416 189 G N 0.244 109.091 108.800 0.078 0.000 2.612 189 G HA2 0.749 4.709 3.960 0.000 0.000 0.298 189 G HA3 0.749 4.709 3.960 0.000 0.000 0.298 189 G C -0.473 174.392 174.900 -0.059 0.000 1.336 189 G CA 0.001 45.142 45.100 0.069 0.000 0.953 189 G HN 0.979 nan 8.290 nan 0.000 0.482 190 G N -0.630 108.109 108.800 -0.102 0.000 2.317 190 G HA2 0.380 4.340 3.960 0.000 0.000 0.196 190 G HA3 0.380 4.340 3.960 0.000 0.000 0.196 190 G C -0.587 174.237 174.900 -0.128 0.000 1.255 190 G CA 0.189 45.087 45.100 -0.335 0.000 1.243 190 G HN 1.390 nan 8.290 nan 0.000 0.535 191 T N 0.196 114.670 114.554 -0.133 0.000 3.011 191 T HA 0.624 4.974 4.350 0.000 0.000 0.303 191 T C -0.873 173.880 174.700 0.088 0.000 0.997 191 T CA -0.167 61.980 62.100 0.078 0.000 1.007 191 T CB 1.909 70.918 68.868 0.236 0.000 1.017 191 T HN 1.148 nan 8.240 nan 0.000 0.443 192 V N 2.208 122.176 119.914 0.091 0.000 2.709 192 V HA 0.637 4.757 4.120 0.000 0.000 0.308 192 V C 1.209 177.352 176.094 0.083 0.000 1.062 192 V CA -0.556 61.796 62.300 0.087 0.000 0.901 192 V CB 2.062 33.929 31.823 0.073 0.000 1.003 192 V HN 0.977 nan 8.190 nan 0.000 0.425 193 G N 3.854 112.696 108.800 0.069 0.000 2.454 193 G HA2 0.110 4.070 3.960 0.000 0.000 0.214 193 G HA3 0.110 4.070 3.960 0.000 0.000 0.214 193 G C 0.401 175.325 174.900 0.040 0.000 1.217 193 G CA 0.532 45.666 45.100 0.057 0.000 0.799 193 G HN 0.544 nan 8.290 nan 0.000 0.538 194 I N 0.998 121.577 120.570 0.016 0.000 2.410 194 I HA 0.551 4.721 4.170 0.000 0.000 0.286 194 I C -0.455 175.628 176.117 -0.058 0.000 1.009 194 I CA -0.810 60.483 61.300 -0.011 0.000 1.111 194 I CB 2.234 40.222 38.000 -0.020 0.000 1.262 194 I HN 0.169 nan 8.210 nan 0.000 0.443 195 A N 6.019 128.796 122.820 -0.071 0.000 2.288 195 A HA 0.683 5.003 4.320 0.000 0.000 0.320 195 A C -0.501 176.899 177.584 -0.307 0.000 1.217 195 A CA -0.459 51.446 52.037 -0.219 0.000 0.840 195 A CB 0.624 19.578 19.000 -0.077 0.000 1.179 195 A HN 0.748 nan 8.150 nan 0.000 0.504 196 E N 1.528 121.417 120.200 -0.518 0.000 2.191 196 E HA 0.525 4.875 4.350 0.000 0.000 0.263 196 E C -1.797 174.450 176.600 -0.589 0.000 0.881 196 E CA -0.128 56.044 56.400 -0.380 0.000 0.757 196 E CB 1.817 31.386 29.700 -0.217 0.000 1.147 196 E HN 0.544 nan 8.360 nan 0.000 0.414 197 F N 0.874 120.800 119.950 -0.039 0.000 2.507 197 F HA 0.387 4.914 4.527 0.000 0.000 0.325 197 F C 0.204 175.980 175.800 -0.040 0.000 1.116 197 F CA -0.711 57.261 58.000 -0.048 0.000 0.930 197 F CB 2.161 41.133 39.000 -0.048 0.000 1.146 197 F HN 0.181 nan 8.300 nan 0.000 0.447 198 S N 4.010 119.789 115.700 0.131 0.000 2.519 198 S HA 0.701 5.171 4.470 0.000 0.000 0.309 198 S C -0.652 173.984 174.600 0.059 0.000 1.100 198 S CA -0.533 57.706 58.200 0.066 0.000 1.059 198 S CB 0.897 64.109 63.200 0.019 0.000 1.008 198 S HN 0.397 nan 8.310 nan 0.000 0.478 199 I N 2.575 123.168 120.570 0.039 0.000 2.433 199 I HA 0.650 4.820 4.170 0.000 0.000 0.292 199 I C -0.217 175.903 176.117 0.006 0.000 1.001 199 I CA -0.728 60.582 61.300 0.017 0.000 1.119 199 I CB 1.765 39.766 38.000 0.002 0.000 1.289 199 I HN 0.663 nan 8.210 nan 0.000 0.438 200 A N 4.779 127.600 122.820 0.000 0.000 2.340 200 A HA 0.851 5.171 4.320 0.000 0.000 0.297 200 A C 0.243 177.823 177.584 -0.006 0.000 1.195 200 A CA 0.220 52.256 52.037 -0.003 0.000 0.769 200 A CB 0.939 19.936 19.000 -0.004 0.000 1.163 200 A HN 1.098 nan 8.150 nan 0.000 0.472 201 G N 1.284 110.079 108.800 -0.007 0.000 2.846 201 G HA2 0.006 3.966 3.960 0.000 0.000 0.225 201 G HA3 0.006 3.966 3.960 0.000 0.000 0.225 201 G C 0.027 174.920 174.900 -0.012 0.000 1.285 201 G CA -0.039 45.056 45.100 -0.009 0.000 1.055 201 G HN 1.531 nan 8.290 nan 0.000 0.579 202 S N 0.750 116.441 115.700 -0.015 0.000 2.449 202 S HA 0.732 5.202 4.470 0.000 0.000 0.310 202 S C 0.183 174.767 174.600 -0.027 0.000 1.096 202 S CA 0.240 58.428 58.200 -0.020 0.000 1.095 202 S CB 1.521 64.709 63.200 -0.019 0.000 1.007 202 S HN 1.780 nan 8.310 nan 0.000 0.474 203 G N 1.409 110.187 108.800 -0.037 0.000 2.662 203 G HA2 0.621 4.581 3.960 0.000 0.000 0.302 203 G HA3 0.621 4.581 3.960 0.000 0.000 0.302 203 G C -1.206 173.646 174.900 -0.081 0.000 1.389 203 G CA -0.514 44.554 45.100 -0.053 0.000 0.998 203 G HN 0.526 nan 8.290 nan 0.000 0.502 204 T N 0.736 115.229 114.554 -0.102 0.000 2.881 204 T HA 0.556 4.907 4.350 0.000 0.000 0.290 204 T C -0.750 173.836 174.700 -0.190 0.000 1.000 204 T CA -0.394 61.628 62.100 -0.129 0.000 0.978 204 T CB 1.918 70.730 68.868 -0.093 0.000 0.997 204 T HN 0.399 nan 8.240 nan 0.000 0.443 205 V N 4.523 124.279 119.914 -0.263 0.000 2.407 205 V HA 0.507 4.627 4.120 0.000 0.000 0.291 205 V C -0.392 175.519 176.094 -0.305 0.000 1.018 205 V CA -0.926 61.160 62.300 -0.358 0.000 0.842 205 V CB 1.604 33.029 31.823 -0.663 0.000 0.996 205 V HN 0.649 nan 8.190 nan 0.000 0.426 206 R N 4.147 124.510 120.500 -0.228 0.000 2.278 206 R HA 0.671 5.011 4.340 0.000 0.000 0.322 206 R C 0.153 176.365 176.300 -0.146 0.000 1.058 206 R CA -0.203 55.770 56.100 -0.211 0.000 0.991 206 R CB 1.310 31.545 30.300 -0.108 0.000 1.140 206 R HN 0.762 nan 8.270 nan 0.000 0.518 207 A N 2.515 125.219 122.820 -0.194 0.000 2.585 207 A HA 0.209 4.529 4.320 0.000 0.000 0.281 207 A C 0.376 178.018 177.584 0.098 0.000 0.945 207 A CA -0.355 51.668 52.037 -0.024 0.000 1.031 207 A CB -0.089 18.912 19.000 0.003 0.000 1.221 207 A HN 0.422 nan 8.150 nan 0.000 0.496 208 F N 0.766 120.779 119.950 0.104 0.000 2.216 208 F HA -0.106 4.421 4.527 0.000 0.000 0.300 208 F C 1.386 177.275 175.800 0.149 0.000 1.085 208 F CA 1.467 59.556 58.000 0.149 0.000 1.326 208 F CB 0.074 39.142 39.000 0.114 0.000 1.027 208 F HN 0.310 nan 8.300 nan 0.000 0.497 209 D N -1.499 119.069 120.400 0.280 0.000 2.340 209 D HA -0.003 4.637 4.640 0.000 0.000 0.220 209 D C 0.239 176.600 176.300 0.102 0.000 1.039 209 D CA 0.370 54.464 54.000 0.155 0.000 0.866 209 D CB -0.181 40.698 40.800 0.132 0.000 0.913 209 D HN 0.110 nan 8.370 nan 0.000 0.523 210 C N 1.817 121.200 119.300 0.139 0.000 2.251 210 C HA 0.397 4.857 4.460 0.000 0.000 0.323 210 C C 0.883 175.962 174.990 0.148 0.000 1.241 210 C CA -0.305 58.776 59.018 0.105 0.000 1.601 210 C CB -0.668 27.141 27.740 0.115 0.000 2.251 210 C HN 0.103 nan 8.230 nan 0.000 0.488 214 E N 0.481 120.710 120.200 0.048 0.000 2.292 214 E HA 0.551 4.901 4.350 0.000 0.000 0.272 214 E C -1.343 175.278 176.600 0.035 0.000 0.881 214 E CA -0.888 55.527 56.400 0.025 0.000 0.754 214 E CB 3.139 32.844 29.700 0.009 0.000 1.201 214 E HN -0.064 nan 8.360 nan 0.000 0.425 215 L N 2.075 123.317 121.223 0.032 0.000 2.333 215 L HA 0.454 4.794 4.340 0.000 0.000 0.280 215 L C -1.011 175.886 176.870 0.045 0.000 1.004 215 L CA -0.153 54.727 54.840 0.067 0.000 0.820 215 L CB 1.499 43.610 42.059 0.087 0.000 1.247 215 L HN 0.628 nan 8.230 nan 0.000 0.416 216 E N 5.044 125.276 120.200 0.053 0.000 2.246 216 E HA 0.608 4.959 4.350 0.000 0.000 0.266 216 E C -1.736 174.912 176.600 0.080 0.000 0.880 216 E CA -0.719 55.702 56.400 0.035 0.000 0.762 216 E CB 1.503 31.198 29.700 -0.008 0.000 1.180 216 E HN 0.883 nan 8.360 nan 0.000 0.416 217 C N 2.579 121.927 119.300 0.080 0.000 2.783 217 C HA 0.720 5.180 4.460 0.000 0.000 0.312 217 C C -1.202 173.822 174.990 0.057 0.000 1.182 217 C CA -0.898 58.184 59.018 0.107 0.000 1.432 217 C CB 1.008 28.821 27.740 0.122 0.000 1.933 217 C HN 0.744 nan 8.230 nan 0.000 0.473 218 K N 3.363 123.795 120.400 0.053 0.000 2.535 218 K HA 0.664 4.984 4.320 0.000 0.000 0.253 218 K C -1.216 175.400 176.600 0.027 0.000 0.953 218 K CA -0.246 56.059 56.287 0.029 0.000 0.863 218 K CB 1.699 34.209 32.500 0.017 0.000 1.111 218 K HN 0.723 nan 8.250 nan 0.000 0.431 219 I N 2.110 122.690 120.570 0.017 0.000 2.404 219 I HA 0.419 4.589 4.170 0.000 0.000 0.293 219 I C -0.347 175.772 176.117 0.004 0.000 0.992 219 I CA -0.745 60.561 61.300 0.009 0.000 1.149 219 I CB 1.921 39.923 38.000 0.003 0.000 1.315 219 I HN 0.610 nan 8.210 nan 0.000 0.446 220 A N 4.975 127.796 122.820 0.002 0.000 2.586 220 A HA 0.821 5.141 4.320 0.000 0.000 0.320 220 A C 0.256 177.837 177.584 -0.003 0.000 1.281 220 A CA 0.225 52.262 52.037 -0.001 0.000 0.775 220 A CB 0.499 19.498 19.000 -0.001 0.000 1.122 220 A HN 1.047 nan 8.150 nan 0.000 0.470 221 G N 0.603 109.400 108.800 -0.004 0.000 2.145 221 G HA2 0.149 4.109 3.960 0.000 0.000 0.203 221 G HA3 0.149 4.109 3.960 0.000 0.000 0.203 221 G C -0.207 174.688 174.900 -0.008 0.000 1.096 221 G CA 0.051 45.148 45.100 -0.006 0.000 1.282 221 G HN 1.303 nan 8.290 nan 0.000 0.474 222 S N 0.435 116.128 115.700 -0.012 0.000 2.561 222 S HA 0.741 5.211 4.470 0.000 0.000 0.303 222 S C -0.029 174.558 174.600 -0.022 0.000 1.110 222 S CA 0.155 58.346 58.200 -0.015 0.000 1.034 222 S CB 1.589 64.780 63.200 -0.015 0.000 1.010 222 S HN 1.725 nan 8.310 nan 0.000 0.482 223 G N 1.292 110.077 108.800 -0.025 0.000 2.662 223 G HA2 0.580 4.540 3.960 0.000 0.000 0.302 223 G HA3 0.580 4.540 3.960 0.000 0.000 0.302 223 G C -1.999 172.872 174.900 -0.048 0.000 1.389 223 G CA -0.436 44.640 45.100 -0.039 0.000 0.998 223 G HN 0.539 nan 8.290 nan 0.000 0.502 224 D N 2.370 122.726 120.400 -0.073 0.000 2.473 224 D HA 0.396 5.036 4.640 0.000 0.000 0.253 224 D C -0.660 175.560 176.300 -0.134 0.000 1.233 224 D CA -0.243 53.708 54.000 -0.082 0.000 0.908 224 D CB 1.394 42.152 40.800 -0.070 0.000 1.170 224 D HN 0.248 nan 8.370 nan 0.000 0.558 225 I N 2.656 123.145 120.570 -0.136 0.000 2.433 225 I HA 0.308 4.478 4.170 0.000 0.000 0.292 225 I C -0.020 175.967 176.117 -0.216 0.000 1.001 225 I CA -0.671 60.511 61.300 -0.198 0.000 1.119 225 I CB 1.986 39.892 38.000 -0.157 0.000 1.289 225 I HN 0.151 nan 8.210 nan 0.000 0.438 226 E N 5.229 125.212 120.200 -0.362 0.000 2.234 226 E HA 0.817 5.167 4.350 0.000 0.000 0.266 226 E C -1.134 175.163 176.600 -0.504 0.000 0.877 226 E CA -0.768 55.244 56.400 -0.648 0.000 0.758 226 E CB 2.735 31.685 29.700 -1.251 0.000 1.170 226 E HN 0.705 nan 8.360 nan 0.000 0.415 227 A N 2.340 125.045 122.820 -0.193 0.000 2.608 227 A HA 0.503 4.823 4.320 0.000 0.000 0.292 227 A C -2.024 175.813 177.584 0.421 0.000 1.066 227 A CA -0.758 51.358 52.037 0.131 0.000 0.676 227 A CB 0.888 19.957 19.000 0.115 0.000 1.277 227 A HN 0.539 nan 8.150 nan 0.000 0.413 228 F N 2.040 122.164 119.950 0.290 0.000 2.391 228 F HA 0.601 5.128 4.527 0.000 0.000 0.359 228 F C -0.505 175.404 175.800 0.182 0.000 1.122 228 F CA -0.327 57.831 58.000 0.263 0.000 1.120 228 F CB 1.213 40.338 39.000 0.209 0.000 1.142 228 F HN 0.344 nan 8.300 nan 0.000 0.483 229 V N 7.616 127.558 119.914 0.046 0.000 2.448 229 V HA 0.219 4.339 4.120 0.000 0.000 0.295 229 V C 0.435 176.517 176.094 -0.020 0.000 1.025 229 V CA -0.568 61.768 62.300 0.059 0.000 0.859 229 V CB 1.259 33.059 31.823 -0.039 0.000 0.988 229 V HN 0.740 nan 8.190 nan 0.000 0.431 230 V N 3.146 123.131 119.914 0.118 0.000 2.500 230 V HA -0.015 4.106 4.120 0.000 0.000 0.243 230 V C 1.519 177.630 176.094 0.029 0.000 1.039 230 V CA 1.524 63.895 62.300 0.119 0.000 1.053 230 V CB -0.223 31.712 31.823 0.186 0.000 0.695 230 V HN 0.897 nan 8.190 nan 0.000 0.463 231 N N -0.701 118.006 118.700 0.013 0.000 2.612 231 N HA 0.175 4.915 4.740 0.000 0.000 0.224 231 N C 0.538 176.020 175.510 -0.047 0.000 1.051 231 N CA 0.337 53.381 53.050 -0.011 0.000 0.889 231 N CB 0.898 39.391 38.487 0.010 0.000 1.449 231 N HN 0.365 nan 8.380 nan 0.000 0.442 232 K N 0.421 120.791 120.400 -0.051 0.000 2.523 232 K HA 0.514 4.834 4.320 0.000 0.000 0.257 232 K C -1.726 174.828 176.600 -0.077 0.000 0.932 232 K CA -0.381 55.867 56.287 -0.064 0.000 0.812 232 K CB 1.795 34.275 32.500 -0.033 0.000 1.326 232 K HN -0.130 nan 8.250 nan 0.000 0.433 233 I N 3.035 123.546 120.570 -0.098 0.000 2.498 233 I HA 0.377 4.548 4.170 0.000 0.000 0.290 233 I C -0.949 175.141 176.117 -0.046 0.000 1.032 233 I CA -0.820 60.430 61.300 -0.082 0.000 1.073 233 I CB 2.188 40.098 38.000 -0.149 0.000 1.251 233 I HN 0.496 nan 8.210 nan 0.000 0.426 234 K N 5.099 125.489 120.400 -0.016 0.000 2.507 234 K HA 0.841 5.162 4.320 0.000 0.000 0.251 234 K C -1.710 174.896 176.600 0.009 0.000 0.943 234 K CA -0.439 55.844 56.287 -0.006 0.000 0.794 234 K CB 2.184 34.680 32.500 -0.007 0.000 1.188 234 K HN 0.747 nan 8.250 nan 0.000 0.428 235 A N 4.044 126.870 122.820 0.010 0.000 2.408 235 A HA 0.451 4.771 4.320 0.000 0.000 0.295 235 A C -1.442 176.150 177.584 0.013 0.000 1.040 235 A CA -0.739 51.309 52.037 0.018 0.000 0.707 235 A CB 1.237 20.251 19.000 0.023 0.000 1.235 235 A HN 0.764 nan 8.150 nan 0.000 0.418 236 E N 1.853 122.062 120.200 0.014 0.000 2.176 236 E HA 0.573 4.923 4.350 0.000 0.000 0.267 236 E C -1.292 175.314 176.600 0.010 0.000 0.893 236 E CA -0.336 56.070 56.400 0.010 0.000 0.761 236 E CB 2.104 31.809 29.700 0.007 0.000 1.133 236 E HN 0.593 nan 8.360 nan 0.000 0.409 237 I N 1.954 122.529 120.570 0.008 0.000 2.447 237 I HA 0.432 4.602 4.170 0.000 0.000 0.287 237 I C -0.569 175.551 176.117 0.004 0.000 1.023 237 I CA -0.770 60.533 61.300 0.006 0.000 1.083 237 I CB 1.904 39.908 38.000 0.006 0.000 1.245 237 I HN 0.474 nan 8.210 nan 0.000 0.434 238 A N 5.037 127.859 122.820 0.002 0.000 2.536 238 A HA 0.868 5.188 4.320 0.000 0.000 0.329 238 A C 0.352 177.935 177.584 -0.001 0.000 1.321 238 A CA 0.225 52.262 52.037 0.001 0.000 0.804 238 A CB 0.385 19.385 19.000 0.000 0.000 1.126 238 A HN 1.076 nan 8.150 nan 0.000 0.480 239 G N 0.616 109.416 108.800 -0.001 0.000 2.055 239 G HA2 0.182 4.142 3.960 0.000 0.000 0.160 239 G HA3 0.182 4.142 3.960 0.000 0.000 0.160 239 G C -0.272 174.627 174.900 -0.002 0.000 1.087 239 G CA 0.037 45.136 45.100 -0.002 0.000 1.269 239 G HN 1.260 nan 8.290 nan 0.000 0.461 240 S N 0.118 115.816 115.700 -0.003 0.000 2.521 240 S HA 0.814 5.284 4.470 0.000 0.000 0.295 240 S C -0.036 174.560 174.600 -0.006 0.000 1.098 240 S CA 0.131 58.328 58.200 -0.004 0.000 0.999 240 S CB 1.684 64.881 63.200 -0.005 0.000 1.034 240 S HN 1.911 nan 8.310 nan 0.000 0.483 241 G N 0.521 109.318 108.800 -0.004 0.000 2.759 241 G HA2 0.577 4.537 3.960 0.000 0.000 0.297 241 G HA3 0.577 4.537 3.960 0.000 0.000 0.297 241 G C -1.553 173.346 174.900 -0.002 0.000 1.434 241 G CA -0.512 44.585 45.100 -0.006 0.000 0.980 241 G HN 0.617 nan 8.290 nan 0.000 0.531 242 S N 0.233 115.928 115.700 -0.008 0.000 2.647 242 S HA 0.618 5.088 4.470 0.000 0.000 0.300 242 S C -0.882 173.716 174.600 -0.003 0.000 1.129 242 S CA -0.501 57.698 58.200 -0.001 0.000 1.029 242 S CB 1.486 64.682 63.200 -0.006 0.000 1.007 242 S HN 0.821 nan 8.310 nan 0.000 0.484 243 V N 6.229 126.159 119.914 0.026 0.000 2.326 243 V HA 0.464 4.584 4.120 0.000 0.000 0.281 243 V C -0.387 175.766 176.094 0.099 0.000 1.015 243 V CA -0.665 61.663 62.300 0.046 0.000 0.823 243 V CB 1.140 33.003 31.823 0.067 0.000 1.009 243 V HN 0.789 nan 8.190 nan 0.000 0.436 244 K N 5.234 125.679 120.400 0.075 0.000 2.235 244 K HA 0.651 4.971 4.320 0.000 0.000 0.266 244 K C -1.006 175.744 176.600 0.250 0.000 0.980 244 K CA -0.570 55.792 56.287 0.124 0.000 0.849 244 K CB 1.728 34.309 32.500 0.136 0.000 1.098 244 K HN 0.726 nan 8.250 nan 0.000 0.445 245 Y N -0.316 120.092 120.300 0.181 0.000 2.576 245 Y HA 0.616 5.166 4.550 0.000 0.000 0.346 245 Y C -0.881 175.082 175.900 0.106 0.000 1.018 245 Y CA -1.289 56.921 58.100 0.183 0.000 1.050 245 Y CB 1.407 39.891 38.460 0.040 0.000 1.280 245 Y HN 0.253 nan 8.280 nan 0.000 0.474 246 K N 1.378 121.883 120.400 0.175 0.000 2.350 246 K HA 0.769 5.089 4.320 0.000 0.000 0.241 246 K C -0.412 175.903 176.600 -0.476 0.000 0.994 246 K CA -0.572 55.624 56.287 -0.153 0.000 0.839 246 K CB 2.000 34.423 32.500 -0.129 0.000 1.244 246 K HN 1.241 nan 8.250 nan 0.000 0.443 247 G N 0.778 109.222 108.800 -0.595 0.000 2.610 247 G HA2 -0.143 3.818 3.960 0.000 0.000 0.304 247 G HA3 -0.143 3.818 3.960 0.000 0.000 0.304 247 G C -1.459 173.367 174.900 -0.124 0.000 1.309 247 G CA -0.755 43.941 45.100 -0.674 0.000 0.906 247 G HN 0.626 nan 8.290 nan 0.000 0.521 248 D N 1.739 122.087 120.400 -0.087 0.000 2.739 248 D HA 0.317 4.957 4.640 0.000 0.000 0.335 248 D C -2.431 173.838 176.300 -0.051 0.000 1.216 248 D CA -0.740 53.258 54.000 -0.004 0.000 0.808 248 D CB 1.386 42.196 40.800 0.017 0.000 1.121 248 D HN 0.322 nan 8.370 nan 0.000 0.499 249 P HA 0.015 nan 4.420 nan 0.000 0.265 249 P C 0.479 177.711 177.300 -0.113 0.000 1.193 249 P CA 0.010 63.010 63.100 -0.166 0.000 0.765 249 P CB 1.310 32.810 31.700 -0.333 0.000 0.823 250 Q N 0.804 120.563 119.800 -0.068 0.000 2.247 250 Q HA 0.125 4.465 4.340 0.000 0.000 0.204 250 Q C -0.273 175.701 176.000 -0.043 0.000 0.872 250 Q CA 0.538 56.317 55.803 -0.041 0.000 0.951 250 Q CB 0.328 29.054 28.738 -0.019 0.000 1.099 250 Q HN 0.491 nan 8.270 nan 0.000 0.501 251 D N 0.389 120.750 120.400 -0.065 0.000 2.478 251 D HA 0.375 5.015 4.640 0.000 0.000 0.240 251 D C -1.268 174.987 176.300 -0.075 0.000 1.364 251 D CA -0.245 53.723 54.000 -0.053 0.000 0.987 251 D CB 0.632 41.409 40.800 -0.038 0.000 1.328 251 D HN -0.058 nan 8.370 nan 0.000 0.584 252 I N 3.032 123.564 120.570 -0.064 0.000 2.499 252 I HA 0.360 4.531 4.170 0.000 0.000 0.288 252 I C -0.431 175.667 176.117 -0.032 0.000 1.048 252 I CA -0.557 60.703 61.300 -0.067 0.000 1.062 252 I CB 1.927 39.878 38.000 -0.081 0.000 1.238 252 I HN 0.189 nan 8.210 nan 0.000 0.426 253 Q N 6.199 125.985 119.800 -0.024 0.000 2.379 253 Q HA 0.624 4.964 4.340 0.000 0.000 0.278 253 Q C -1.425 174.572 176.000 -0.004 0.000 1.068 253 Q CA -1.195 54.602 55.803 -0.011 0.000 0.816 253 Q CB 3.847 32.578 28.738 -0.011 0.000 1.387 253 Q HN 0.627 nan 8.270 nan 0.000 0.413 254 K N 0.089 120.490 120.400 0.001 0.000 2.551 254 K HA 0.615 4.935 4.320 0.000 0.000 0.269 254 K C -1.534 175.069 176.600 0.005 0.000 0.949 254 K CA -1.051 55.239 56.287 0.005 0.000 0.849 254 K CB 2.260 34.767 32.500 0.010 0.000 1.411 254 K HN 0.322 nan 8.250 nan 0.000 0.432 255 K N 1.751 122.154 120.400 0.005 0.000 2.345 255 K HA 0.544 4.864 4.320 0.000 0.000 0.255 255 K C -1.077 175.526 176.600 0.005 0.000 0.934 255 K CA -0.940 55.350 56.287 0.004 0.000 0.801 255 K CB 2.313 34.814 32.500 0.002 0.000 1.137 255 K HN 0.413 nan 8.250 nan 0.000 0.424 259 S N -0.089 115.612 115.700 0.002 0.000 2.672 259 S HA 0.753 5.223 4.470 0.000 0.000 0.291 259 S C -0.337 174.266 174.600 0.004 0.000 1.145 259 S CA 0.016 58.218 58.200 0.003 0.000 1.013 259 S CB 1.546 64.747 63.200 0.002 0.000 1.017 259 S HN 1.536 nan 8.310 nan 0.000 0.487 260 G N 1.739 110.543 108.800 0.007 0.000 2.746 260 G HA2 0.674 4.634 3.960 0.000 0.000 0.297 260 G HA3 0.674 4.634 3.960 0.000 0.000 0.297 260 G C -1.814 173.095 174.900 0.015 0.000 1.426 260 G CA -0.687 44.419 45.100 0.010 0.000 0.989 260 G HN 0.548 nan 8.290 nan 0.000 0.520 261 K N 1.685 122.097 120.400 0.020 0.000 2.535 261 K HA 0.575 4.895 4.320 0.000 0.000 0.251 261 K C -1.290 175.337 176.600 0.045 0.000 0.942 261 K CA -0.776 55.528 56.287 0.029 0.000 0.798 261 K CB 1.905 34.418 32.500 0.022 0.000 1.267 261 K HN 0.426 nan 8.250 nan 0.000 0.434 262 I N 4.199 124.808 120.570 0.066 0.000 2.378 262 I HA 0.322 4.492 4.170 0.000 0.000 0.291 262 I C -0.478 175.725 176.117 0.143 0.000 0.992 262 I CA -0.506 60.866 61.300 0.119 0.000 1.154 262 I CB 1.689 39.762 38.000 0.122 0.000 1.315 262 I HN 0.655 nan 8.210 nan 0.000 0.448 263 E N 5.371 125.651 120.200 0.133 0.000 2.366 263 E HA 0.435 4.785 4.350 0.000 0.000 0.278 263 E C -1.428 174.979 176.600 -0.321 0.000 0.923 263 E CA -1.227 55.173 56.400 -0.001 0.000 0.761 263 E CB 2.367 32.054 29.700 -0.022 0.000 1.231 263 E HN 0.390 nan 8.360 nan 0.000 0.443 264 K N 1.625 121.682 120.400 -0.572 0.000 2.174 264 K HA 0.376 4.697 4.320 0.000 0.000 0.275 264 K C -0.526 175.826 176.600 -0.414 0.000 1.015 264 K CA -0.666 55.052 56.287 -0.949 0.000 0.933 264 K CB 1.314 33.350 32.500 -0.773 0.000 1.025 264 K HN 0.487 nan 8.250 nan 0.000 0.463 265 V N -0.587 119.117 119.914 -0.350 0.000 2.604 265 V HA 0.602 4.722 4.120 0.000 0.000 0.305 265 V C 0.115 176.076 176.094 -0.222 0.000 1.043 265 V CA -0.703 61.473 62.300 -0.207 0.000 0.888 265 V CB 0.836 32.586 31.823 -0.121 0.000 0.995 265 V HN 0.998 nan 8.190 nan 0.000 0.429 266 E N 0.000 120.105 120.200 -0.158 0.000 2.725 266 E HA 0.000 4.350 4.350 0.000 0.000 0.291 266 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 266 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440