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_B DATA FIRST_RESID 30 DATA SEQUENCE NITTENIPVS EYDCLELEGG GXVVNYTQSD APEGLEIKTD RNIFEKYEFN DATA SEQUENCE VENHKLKIRP KKEFRKHTNF RPTEFXVTAN SRNLKKLAAA GSTHVNINSP DATA SEQUENCE LQAEEFEAGL AGSGIIQFHD TASFTNLKIE IAGSGDFVGH KVYCEELNGD DATA SEQUENCE XAGSNTIVLG GTVGIAEFSI AGSGTVRAFD CTXDELECKI AGSGDIEAFV DATA SEQUENCE VNKIKAEIAG SGSVKYKGDP 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 30 N HA 0.000 nan 4.740 nan 0.000 0.220 30 N C 0.000 175.530 175.510 0.034 0.000 1.280 30 N CA 0.000 53.063 53.050 0.022 0.000 0.885 30 N CB 0.000 38.501 38.487 0.023 0.000 1.341 31 I N 1.417 122.002 120.570 0.026 0.000 2.529 31 I HA 0.677 4.847 4.170 0.000 0.000 0.284 31 I C 1.022 177.171 176.117 0.054 0.000 1.082 31 I CA 0.243 61.562 61.300 0.033 0.000 1.406 31 I CB 1.071 39.080 38.000 0.015 0.000 1.405 31 I HN 0.719 nan 8.210 nan 0.000 0.548 32 T N 4.426 119.042 114.554 0.104 0.000 2.889 32 T HA 0.448 4.798 4.350 0.000 0.000 0.315 32 T C -0.735 174.053 174.700 0.147 0.000 1.291 32 T CA -0.341 61.817 62.100 0.097 0.000 1.028 32 T CB 1.453 70.357 68.868 0.060 0.000 1.235 32 T HN 0.608 nan 8.240 nan 0.000 0.491 33 T N 4.030 118.625 114.554 0.068 0.000 2.794 33 T HA 0.682 5.032 4.350 0.000 0.000 0.280 33 T C -1.044 173.657 174.700 0.002 0.000 0.987 33 T CA -0.799 61.343 62.100 0.070 0.000 0.993 33 T CB 1.128 70.015 68.868 0.032 0.000 0.939 33 T HN 0.503 nan 8.240 nan 0.000 0.449 34 E N 2.454 122.664 120.200 0.017 0.000 2.314 34 E HA 0.299 4.649 4.350 0.000 0.000 0.272 34 E C -0.852 175.709 176.600 -0.065 0.000 0.884 34 E CA -0.873 55.458 56.400 -0.114 0.000 0.753 34 E CB 2.099 31.573 29.700 -0.377 0.000 1.213 34 E HN 0.450 nan 8.360 nan 0.000 0.432 35 N N 3.128 121.782 118.700 -0.076 0.000 2.437 35 N HA 0.212 4.952 4.740 0.000 0.000 0.259 35 N C -0.939 174.536 175.510 -0.058 0.000 0.983 35 N CA -0.326 52.696 53.050 -0.048 0.000 0.937 35 N CB 0.571 39.042 38.487 -0.028 0.000 1.122 35 N HN 0.381 nan 8.380 nan 0.000 0.499 36 I N 4.762 125.299 120.570 -0.056 0.000 2.331 36 I HA 0.348 4.518 4.170 0.000 0.000 0.292 36 I C -1.985 174.140 176.117 0.013 0.000 0.998 36 I CA -2.332 58.942 61.300 -0.043 0.000 1.267 36 I CB 0.954 38.899 38.000 -0.092 0.000 1.386 36 I HN 0.268 nan 8.210 nan 0.000 0.476 37 P HA 0.215 nan 4.420 nan 0.000 0.271 37 P C -0.819 176.524 177.300 0.072 0.000 1.216 37 P CA -0.022 63.106 63.100 0.046 0.000 0.771 37 P CB 0.740 32.462 31.700 0.037 0.000 0.864 38 V N -0.263 119.709 119.914 0.095 0.000 2.932 38 V HA 0.699 4.819 4.120 0.000 0.000 0.307 38 V C -0.109 176.074 176.094 0.148 0.000 1.147 38 V CA -0.948 61.431 62.300 0.131 0.000 0.951 38 V CB 1.594 33.527 31.823 0.183 0.000 1.031 38 V HN 0.572 nan 8.190 nan 0.000 0.426 39 S N 1.903 117.688 115.700 0.142 0.000 2.681 39 S HA 0.535 5.005 4.470 0.000 0.000 0.270 39 S C 0.080 174.806 174.600 0.209 0.000 1.209 39 S CA -0.289 57.989 58.200 0.130 0.000 0.988 39 S CB 0.765 64.007 63.200 0.070 0.000 1.006 39 S HN 1.283 nan 8.310 nan 0.000 0.558 40 E N 0.202 120.501 120.200 0.165 0.000 2.414 40 E HA 0.256 4.606 4.350 0.000 0.000 0.263 40 E C -0.866 175.906 176.600 0.287 0.000 1.000 40 E CA -0.468 56.028 56.400 0.160 0.000 0.914 40 E CB -0.190 29.585 29.700 0.125 0.000 0.948 40 E HN 0.750 nan 8.360 nan 0.000 0.444 41 Y N 0.246 120.648 120.300 0.170 0.000 2.534 41 Y HA 0.402 4.952 4.550 0.000 0.000 0.345 41 Y C -0.855 175.126 175.900 0.135 0.000 1.031 41 Y CA -1.335 56.867 58.100 0.170 0.000 1.022 41 Y CB 1.593 40.127 38.460 0.123 0.000 1.292 41 Y HN 0.486 nan 8.280 nan 0.000 0.459 42 D N -0.360 120.166 120.400 0.209 0.000 2.500 42 D HA 0.222 4.862 4.640 0.000 0.000 0.217 42 D C -0.372 175.989 176.300 0.102 0.000 1.159 42 D CA 0.093 54.144 54.000 0.085 0.000 0.828 42 D CB -0.053 40.757 40.800 0.016 0.000 1.039 42 D HN 0.458 nan 8.370 nan 0.000 0.512 43 C N 0.594 120.005 119.300 0.185 0.000 2.493 43 C HA 0.762 5.222 4.460 0.000 0.000 0.326 43 C C -0.855 174.200 174.990 0.109 0.000 1.200 43 C CA -0.910 58.152 59.018 0.072 0.000 1.739 43 C CB 1.227 28.983 27.740 0.028 0.000 2.300 43 C HN 0.342 nan 8.230 nan 0.000 0.500 44 L N 2.720 123.952 121.223 0.016 0.000 2.446 44 L HA 0.481 4.821 4.340 0.000 0.000 0.268 44 L C -0.660 176.197 176.870 -0.021 0.000 0.975 44 L CA 0.215 55.050 54.840 -0.008 0.000 0.848 44 L CB 0.933 42.990 42.059 -0.003 0.000 1.225 44 L HN 0.728 nan 8.230 nan 0.000 0.410 45 E N 6.199 126.383 120.200 -0.026 0.000 2.129 45 E HA 0.554 4.904 4.350 0.000 0.000 0.268 45 E C -1.331 175.262 176.600 -0.012 0.000 0.900 45 E CA -0.521 55.869 56.400 -0.018 0.000 0.755 45 E CB 1.823 31.510 29.700 -0.021 0.000 1.117 45 E HN 0.493 nan 8.360 nan 0.000 0.410 46 L N 2.689 123.909 121.223 -0.006 0.000 2.349 46 L HA 0.447 4.787 4.340 0.000 0.000 0.278 46 L C -0.132 176.737 176.870 -0.002 0.000 0.996 46 L CA -0.507 54.328 54.840 -0.008 0.000 0.825 46 L CB 1.690 43.735 42.059 -0.022 0.000 1.243 46 L HN 0.539 nan 8.230 nan 0.000 0.412 47 E N 2.892 123.105 120.200 0.022 0.000 2.675 47 E HA 0.507 4.858 4.350 0.000 0.000 0.236 47 E C -0.766 175.903 176.600 0.115 0.000 1.059 47 E CA -0.268 56.156 56.400 0.040 0.000 0.775 47 E CB 1.372 31.082 29.700 0.017 0.000 1.356 47 E HN 0.803 nan 8.360 nan 0.000 0.403 48 G N 0.816 109.648 108.800 0.053 0.000 3.013 48 G HA2 0.657 4.617 3.960 0.000 0.000 0.278 48 G HA3 0.657 4.617 3.960 0.000 0.000 0.278 48 G C -0.530 174.405 174.900 0.059 0.000 1.353 48 G CA -0.778 44.341 45.100 0.033 0.000 1.043 48 G HN 0.290 nan 8.290 nan 0.000 0.523 49 G N -0.813 108.018 108.800 0.052 0.000 3.039 49 G HA2 0.675 4.635 3.960 0.000 0.000 0.329 49 G HA3 0.675 4.635 3.960 0.000 0.000 0.329 49 G C 0.447 175.397 174.900 0.083 0.000 1.361 49 G CA 0.664 45.841 45.100 0.129 0.000 1.088 49 G HN 1.862 nan 8.290 nan 0.000 0.501 53 V N 4.577 124.518 119.914 0.045 0.000 2.370 53 V HA 0.531 4.651 4.120 0.000 0.000 0.283 53 V C -0.089 176.095 176.094 0.150 0.000 1.023 53 V CA -0.590 61.762 62.300 0.086 0.000 0.857 53 V CB 1.882 33.760 31.823 0.092 0.000 0.985 53 V HN 0.827 nan 8.190 nan 0.000 0.443 54 N N 4.219 123.000 118.700 0.136 0.000 2.621 54 N HA 0.288 5.028 4.740 0.000 0.000 0.237 54 N C -1.031 174.587 175.510 0.179 0.000 0.997 54 N CA -0.243 52.888 53.050 0.135 0.000 0.918 54 N CB 1.307 39.830 38.487 0.059 0.000 1.122 54 N HN 0.758 nan 8.380 nan 0.000 0.510 55 Y N 1.586 121.958 120.300 0.120 0.000 2.387 55 Y HA 0.562 5.112 4.550 0.000 0.000 0.330 55 Y C -0.013 175.953 175.900 0.111 0.000 1.133 55 Y CA -0.478 57.702 58.100 0.133 0.000 1.152 55 Y CB 1.218 39.783 38.460 0.175 0.000 1.215 55 Y HN 0.354 nan 8.280 nan 0.000 0.466 56 T N 3.009 117.024 114.554 -0.897 0.000 2.933 56 T HA 0.290 4.640 4.350 0.000 0.000 0.305 56 T C -1.337 172.843 174.700 -0.868 0.000 1.092 56 T CA -1.080 60.660 62.100 -0.601 0.000 1.008 56 T CB 1.695 70.402 68.868 -0.267 0.000 1.102 56 T HN 0.761 nan 8.240 nan 0.000 0.469 57 Q N 1.886 121.484 119.800 -0.337 0.000 2.303 57 Q HA 0.602 4.942 4.340 0.000 0.000 0.257 57 Q C -0.646 175.296 176.000 -0.097 0.000 0.941 57 Q CA -0.487 55.240 55.803 -0.126 0.000 0.931 57 Q CB 0.797 29.591 28.738 0.093 0.000 1.215 57 Q HN 0.970 nan 8.270 nan 0.000 0.437 58 S N 1.576 117.222 115.700 -0.091 0.000 2.651 58 S HA 0.225 4.695 4.470 0.000 0.000 0.279 58 S C -0.031 174.544 174.600 -0.042 0.000 1.148 58 S CA -0.742 57.420 58.200 -0.063 0.000 0.837 58 S CB 1.384 64.540 63.200 -0.074 0.000 1.138 58 S HN 0.659 nan 8.310 nan 0.000 0.478 59 D N 0.681 121.062 120.400 -0.032 0.000 2.323 59 D HA 0.273 4.913 4.640 0.000 0.000 0.209 59 D C 0.973 177.260 176.300 -0.021 0.000 0.973 59 D CA 0.714 54.700 54.000 -0.023 0.000 0.874 59 D CB -0.221 40.568 40.800 -0.019 0.000 0.930 59 D HN 0.848 nan 8.370 nan 0.000 0.521 60 A N 0.578 123.383 122.820 -0.025 0.000 2.366 60 A HA 0.403 4.723 4.320 0.000 0.000 0.250 60 A C -2.138 175.437 177.584 -0.014 0.000 1.099 60 A CA -0.812 51.214 52.037 -0.018 0.000 0.794 60 A CB -0.389 18.599 19.000 -0.021 0.000 1.056 60 A HN 0.105 nan 8.150 nan 0.000 0.499 61 P HA 0.272 nan 4.420 nan 0.000 0.271 61 P C -0.605 176.705 177.300 0.016 0.000 1.216 61 P CA -0.126 62.978 63.100 0.008 0.000 0.776 61 P CB 0.293 32.003 31.700 0.016 0.000 0.881 62 E N 0.664 120.879 120.200 0.025 0.000 2.568 62 E HA 0.326 4.676 4.350 0.000 0.000 0.262 62 E C 0.749 177.417 176.600 0.113 0.000 0.961 62 E CA 1.166 57.606 56.400 0.066 0.000 0.945 62 E CB -0.147 29.616 29.700 0.106 0.000 0.924 62 E HN 0.555 nan 8.360 nan 0.000 0.467 63 G N 1.468 110.353 108.800 0.142 0.000 2.620 63 G HA2 0.595 4.555 3.960 0.000 0.000 0.301 63 G HA3 0.595 4.555 3.960 0.000 0.000 0.301 63 G C -1.824 173.168 174.900 0.153 0.000 1.347 63 G CA -0.634 44.536 45.100 0.117 0.000 0.971 63 G HN 0.329 nan 8.290 nan 0.000 0.488 64 L N 0.517 121.805 121.223 0.107 0.000 2.516 64 L HA 0.712 5.052 4.340 0.000 0.000 0.267 64 L C -0.832 176.059 176.870 0.034 0.000 0.957 64 L CA -0.689 54.205 54.840 0.089 0.000 0.860 64 L CB 2.066 44.175 42.059 0.084 0.000 1.265 64 L HN 0.657 nan 8.230 nan 0.000 0.403 65 E N 5.057 125.277 120.200 0.034 0.000 2.234 65 E HA 0.625 4.975 4.350 0.000 0.000 0.266 65 E C -1.601 175.013 176.600 0.023 0.000 0.877 65 E CA -0.753 55.656 56.400 0.016 0.000 0.758 65 E CB 1.594 31.308 29.700 0.022 0.000 1.170 65 E HN 0.544 nan 8.360 nan 0.000 0.415 66 I N 3.580 124.163 120.570 0.021 0.000 2.509 66 I HA 0.353 4.523 4.170 0.000 0.000 0.293 66 I C -0.449 175.729 176.117 0.101 0.000 1.020 66 I CA -0.730 60.592 61.300 0.037 0.000 1.088 66 I CB 1.561 39.505 38.000 -0.092 0.000 1.267 66 I HN 0.540 nan 8.210 nan 0.000 0.430 67 K N 4.159 124.586 120.400 0.045 0.000 2.559 67 K HA 0.628 4.948 4.320 0.000 0.000 0.249 67 K C -0.917 175.635 176.600 -0.081 0.000 0.958 67 K CA -0.033 56.277 56.287 0.037 0.000 0.901 67 K CB 1.510 34.034 32.500 0.041 0.000 1.124 67 K HN 0.852 nan 8.250 nan 0.000 0.437 68 T N 1.258 115.698 114.554 -0.190 0.000 2.661 68 T HA 0.208 4.558 4.350 0.000 0.000 0.305 68 T C -1.474 173.080 174.700 -0.243 0.000 1.441 68 T CA -0.672 61.203 62.100 -0.375 0.000 0.999 68 T CB 1.030 69.359 68.868 -0.897 0.000 1.650 68 T HN 0.505 nan 8.240 nan 0.000 0.489 69 D N 0.672 120.916 120.400 -0.260 0.000 2.358 69 D HA 0.425 5.065 4.640 0.000 0.000 0.244 69 D C 1.530 177.815 176.300 -0.024 0.000 1.163 69 D CA 0.181 54.124 54.000 -0.094 0.000 0.945 69 D CB 0.923 41.675 40.800 -0.080 0.000 1.152 69 D HN 0.683 nan 8.370 nan 0.000 0.451 70 R N 1.429 121.983 120.500 0.090 0.000 2.120 70 R HA -0.192 4.148 4.340 0.000 0.000 0.234 70 R C 1.684 178.037 176.300 0.089 0.000 1.123 70 R CA 1.798 57.996 56.100 0.164 0.000 0.975 70 R CB -1.448 28.909 30.300 0.094 0.000 0.866 70 R HN 0.502 nan 8.270 nan 0.000 0.446 71 N N 0.787 119.496 118.700 0.015 0.000 2.104 71 N HA -0.085 4.655 4.740 0.000 0.000 0.190 71 N C 1.665 177.160 175.510 -0.025 0.000 1.024 71 N CA 1.919 54.967 53.050 -0.004 0.000 0.853 71 N CB -0.205 38.294 38.487 0.020 0.000 1.008 71 N HN 0.567 nan 8.380 nan 0.000 0.424 72 I N -0.698 119.790 120.570 -0.136 0.000 2.252 72 I HA -0.223 3.947 4.170 0.000 0.000 0.245 72 I C 1.452 177.475 176.117 -0.157 0.000 1.102 72 I CA 0.709 61.836 61.300 -0.289 0.000 1.385 72 I CB -0.295 37.224 38.000 -0.802 0.000 1.064 72 I HN 0.031 nan 8.210 nan 0.000 0.414 73 F N 1.366 121.290 119.950 -0.044 0.000 2.216 73 F HA -0.196 4.331 4.527 0.000 0.000 0.300 73 F C 2.482 178.331 175.800 0.081 0.000 1.085 73 F CA 1.366 59.412 58.000 0.078 0.000 1.326 73 F CB -0.543 38.461 39.000 0.007 0.000 1.027 73 F HN 0.108 nan 8.300 nan 0.000 0.497 74 E N -0.188 120.112 120.200 0.167 0.000 2.072 74 E HA -0.140 4.210 4.350 0.000 0.000 0.190 74 E C 1.857 178.404 176.600 -0.089 0.000 0.982 74 E CA 0.987 57.412 56.400 0.042 0.000 0.803 74 E CB -0.086 29.587 29.700 -0.045 0.000 0.755 74 E HN 0.390 nan 8.360 nan 0.000 0.453 75 K N -0.646 119.646 120.400 -0.181 0.000 2.352 75 K HA 0.092 4.412 4.320 0.000 0.000 0.194 75 K C -0.023 176.551 176.600 -0.043 0.000 1.038 75 K CA 0.017 56.118 56.287 -0.309 0.000 1.023 75 K CB 0.480 32.784 32.500 -0.326 0.000 0.840 75 K HN -0.000 nan 8.250 nan 0.000 0.519 76 Y N 1.991 122.189 120.300 -0.170 0.000 2.403 76 Y HA 0.110 4.660 4.550 0.000 0.000 0.323 76 Y C 0.198 175.852 175.900 -0.410 0.000 1.226 76 Y CA -0.881 57.019 58.100 -0.333 0.000 1.235 76 Y CB 1.184 39.352 38.460 -0.487 0.000 1.248 76 Y HN 0.016 nan 8.280 nan 0.000 0.489 77 E N 1.058 120.965 120.200 -0.487 0.000 2.312 77 E HA 0.542 4.892 4.350 0.000 0.000 0.267 77 E C -1.909 174.279 176.600 -0.688 0.000 0.894 77 E CA -0.795 55.370 56.400 -0.392 0.000 0.773 77 E CB 1.658 31.281 29.700 -0.128 0.000 1.241 77 E HN 0.427 nan 8.360 nan 0.000 0.432 78 F N 1.188 121.203 119.950 0.108 0.000 2.593 78 F HA 0.380 4.907 4.527 0.000 0.000 0.336 78 F C -0.611 175.211 175.800 0.036 0.000 1.491 78 F CA -0.923 57.125 58.000 0.080 0.000 1.114 78 F CB 0.411 39.472 39.000 0.102 0.000 1.468 78 F HN 0.249 nan 8.300 nan 0.000 0.579 79 N N 0.662 119.426 118.700 0.107 0.000 2.487 79 N HA 0.530 5.270 4.740 0.000 0.000 0.292 79 N C -0.667 174.858 175.510 0.024 0.000 1.108 79 N CA -0.488 52.602 53.050 0.068 0.000 0.956 79 N CB 2.428 40.939 38.487 0.041 0.000 1.176 79 N HN -0.011 nan 8.380 nan 0.000 0.484 80 V N 1.712 121.638 119.914 0.021 0.000 2.347 80 V HA 0.356 4.476 4.120 0.000 0.000 0.280 80 V C -0.060 176.028 176.094 -0.009 0.000 1.021 80 V CA -0.575 61.727 62.300 0.003 0.000 0.847 80 V CB 0.605 32.449 31.823 0.035 0.000 0.990 80 V HN 0.741 nan 8.190 nan 0.000 0.444 81 E N 3.986 124.176 120.200 -0.016 0.000 2.308 81 E HA 0.490 4.840 4.350 0.000 0.000 0.275 81 E C -0.476 176.108 176.600 -0.027 0.000 0.890 81 E CA -1.012 55.368 56.400 -0.034 0.000 0.754 81 E CB 1.434 31.124 29.700 -0.017 0.000 1.207 81 E HN 0.399 nan 8.360 nan 0.000 0.426 82 N N 2.648 121.312 118.700 -0.061 0.000 2.725 82 N HA -0.221 4.519 4.740 0.000 0.000 0.249 82 N C -0.573 175.010 175.510 0.122 0.000 1.103 82 N CA 1.485 54.546 53.050 0.019 0.000 0.707 82 N CB -1.646 36.872 38.487 0.052 0.000 1.043 82 N HN 0.883 nan 8.380 nan 0.000 0.553 83 H N -2.969 116.143 119.070 0.071 0.000 2.862 83 H HA -0.166 4.390 4.556 0.000 0.000 0.290 83 H C -0.384 175.026 175.328 0.137 0.000 1.211 83 H CA 1.384 57.499 56.048 0.112 0.000 1.140 83 H CB -1.602 28.209 29.762 0.082 0.000 1.341 83 H HN 0.503 nan 8.280 nan 0.000 0.392 84 K N 0.965 121.450 120.400 0.143 0.000 2.483 84 K HA 0.354 4.674 4.320 0.000 0.000 0.256 84 K C -0.156 176.444 176.600 0.001 0.000 0.961 84 K CA -0.995 55.345 56.287 0.089 0.000 0.873 84 K CB 2.269 34.796 32.500 0.046 0.000 1.107 84 K HN -0.084 nan 8.250 nan 0.000 0.432 85 L N 3.939 125.094 121.223 -0.113 0.000 2.363 85 L HA 0.147 4.487 4.340 0.000 0.000 0.286 85 L C -0.791 176.005 176.870 -0.123 0.000 1.106 85 L CA 0.277 54.962 54.840 -0.258 0.000 0.859 85 L CB -0.256 41.337 42.059 -0.777 0.000 1.223 85 L HN 0.399 nan 8.230 nan 0.000 0.446 86 K N 6.847 127.213 120.400 -0.056 0.000 2.253 86 K HA 0.463 4.783 4.320 0.000 0.000 0.277 86 K C -0.815 175.773 176.600 -0.020 0.000 1.053 86 K CA -0.241 56.026 56.287 -0.033 0.000 0.892 86 K CB 1.254 33.735 32.500 -0.032 0.000 1.102 86 K HN 0.571 nan 8.250 nan 0.000 0.469 87 I N 5.630 126.202 120.570 0.002 0.000 2.359 87 I HA 0.317 4.487 4.170 0.000 0.000 0.284 87 I C -0.036 176.113 176.117 0.053 0.000 1.018 87 I CA -0.545 60.772 61.300 0.028 0.000 1.173 87 I CB 0.507 38.592 38.000 0.141 0.000 1.326 87 I HN 0.628 nan 8.210 nan 0.000 0.462 88 R N 5.229 125.702 120.500 -0.046 0.000 2.733 88 R HA 0.636 4.976 4.340 0.000 0.000 0.272 88 R C -3.337 172.543 176.300 -0.701 0.000 1.029 88 R CA -1.953 54.031 56.100 -0.193 0.000 0.888 88 R CB 1.111 31.326 30.300 -0.141 0.000 1.251 88 R HN -0.011 nan 8.270 nan 0.000 0.464 89 P HA 0.074 nan 4.420 nan 0.000 0.271 89 P C -0.828 176.282 177.300 -0.317 0.000 1.218 89 P CA -0.193 62.357 63.100 -0.917 0.000 0.780 89 P CB 0.499 31.904 31.700 -0.492 0.000 0.901 90 K N 1.914 122.239 120.400 -0.124 0.000 2.440 90 K HA -0.060 4.261 4.320 0.000 0.000 0.270 90 K C 1.453 178.074 176.600 0.035 0.000 0.980 90 K CA 0.125 56.426 56.287 0.022 0.000 0.953 90 K CB 0.328 32.944 32.500 0.194 0.000 0.925 90 K HN 0.401 nan 8.250 nan 0.000 0.497 91 K N 2.157 122.553 120.400 -0.007 0.000 2.152 91 K HA -0.174 4.146 4.320 0.000 0.000 0.206 91 K C 1.319 177.884 176.600 -0.057 0.000 1.048 91 K CA 1.660 57.931 56.287 -0.028 0.000 0.933 91 K CB 0.208 32.687 32.500 -0.035 0.000 0.721 91 K HN 0.578 nan 8.250 nan 0.000 0.447 92 E N -0.394 119.737 120.200 -0.114 0.000 2.494 92 E HA -0.114 4.236 4.350 0.000 0.000 0.193 92 E C -0.081 176.193 176.600 -0.545 0.000 1.074 92 E CA 0.422 56.633 56.400 -0.315 0.000 0.867 92 E CB 0.072 29.528 29.700 -0.406 0.000 0.924 92 E HN 0.319 nan 8.360 nan 0.000 0.502 93 F N 0.100 120.050 119.950 0.000 0.000 2.815 93 F HA 0.392 4.919 4.527 0.000 0.000 0.335 93 F C 1.654 177.468 175.800 0.024 0.000 1.179 93 F CA -0.580 57.433 58.000 0.021 0.000 1.204 93 F CB 0.613 39.660 39.000 0.078 0.000 1.050 93 F HN -0.133 nan 8.300 nan 0.000 0.510 94 R N 0.301 120.867 120.500 0.109 0.000 2.189 94 R HA 0.036 4.376 4.340 0.000 0.000 0.203 94 R C 2.501 178.821 176.300 0.033 0.000 1.012 94 R CA 0.983 57.127 56.100 0.073 0.000 1.015 94 R CB 0.007 30.323 30.300 0.027 0.000 0.938 94 R HN 0.241 nan 8.270 nan 0.000 0.472 95 K N 0.265 120.669 120.400 0.007 0.000 2.097 95 K HA -0.157 4.163 4.320 0.000 0.000 0.205 95 K C 2.039 178.629 176.600 -0.017 0.000 1.050 95 K CA 1.904 58.184 56.287 -0.011 0.000 0.938 95 K CB -1.582 30.902 32.500 -0.028 0.000 0.718 95 K HN 0.644 nan 8.250 nan 0.000 0.442 96 H N 0.052 119.115 119.070 -0.012 0.000 2.273 96 H HA 0.198 4.754 4.556 0.000 0.000 0.311 96 H C 2.265 177.504 175.328 -0.150 0.000 1.057 96 H CA 3.442 59.459 56.048 -0.051 0.000 1.360 96 H CB -0.844 28.915 29.762 -0.005 0.000 1.414 96 H HN 1.146 nan 8.280 nan 0.000 0.516 97 T N -0.997 113.390 114.554 -0.277 0.000 14.167 97 T HA -0.356 3.994 4.350 0.000 0.000 0.419 97 T C 0.514 174.704 174.700 -0.850 0.000 1.441 97 T CA 1.833 63.540 62.100 -0.655 0.000 2.332 97 T CB -1.937 66.841 68.868 -0.149 0.000 2.758 97 T HN 2.070 nan 8.240 nan 0.000 0.248 98 N N 0.953 119.377 118.700 -0.461 0.000 2.641 98 N HA -0.128 4.612 4.740 0.000 0.000 0.267 98 N C 0.094 175.428 175.510 -0.293 0.000 1.087 98 N CA 1.378 54.280 53.050 -0.247 0.000 0.731 98 N CB -1.532 36.860 38.487 -0.159 0.000 0.886 98 N HN 0.577 nan 8.380 nan 0.000 0.547 99 F N 1.155 121.147 119.950 0.071 0.000 2.135 99 F HA 0.303 4.830 4.527 0.000 0.000 0.280 99 F C 1.498 177.323 175.800 0.042 0.000 1.109 99 F CA 0.819 58.858 58.000 0.065 0.000 1.163 99 F CB -0.329 38.743 39.000 0.120 0.000 1.062 99 F HN 0.168 nan 8.300 nan 0.000 0.496 100 R N 0.993 121.657 120.500 0.274 0.000 3.084 100 R HA -0.121 4.219 4.340 0.000 0.000 0.258 100 R C -2.747 173.621 176.300 0.113 0.000 0.914 100 R CA -0.136 56.055 56.100 0.152 0.000 0.646 100 R CB -2.266 28.092 30.300 0.096 0.000 1.330 100 R HN 0.197 nan 8.270 nan 0.000 0.465 101 P HA 0.180 nan 4.420 nan 0.000 0.282 101 P C 0.556 177.875 177.300 0.033 0.000 1.259 101 P CA -0.447 62.676 63.100 0.039 0.000 0.826 101 P CB 0.978 32.660 31.700 -0.029 0.000 1.064 102 T N -1.327 113.233 114.554 0.010 0.000 2.788 102 T HA -0.045 4.305 4.350 0.000 0.000 0.268 102 T C 0.597 175.306 174.700 0.016 0.000 1.044 102 T CA 1.372 63.480 62.100 0.013 0.000 1.139 102 T CB -0.022 68.849 68.868 0.004 0.000 0.867 102 T HN 0.570 nan 8.240 nan 0.000 0.454 103 E N -0.890 119.313 120.200 0.006 0.000 2.372 103 E HA 0.587 4.937 4.350 0.000 0.000 0.279 103 E C -2.115 174.513 176.600 0.047 0.000 0.946 103 E CA -1.033 55.383 56.400 0.027 0.000 0.769 103 E CB 1.680 31.386 29.700 0.010 0.000 1.230 103 E HN 0.140 nan 8.360 nan 0.000 0.442 107 T N 4.347 118.951 114.554 0.084 0.000 2.772 107 T HA 0.836 5.186 4.350 0.000 0.000 0.288 107 T C -0.006 174.757 174.700 0.105 0.000 0.994 107 T CA 0.067 62.214 62.100 0.079 0.000 0.951 107 T CB 1.533 70.429 68.868 0.046 0.000 0.933 107 T HN 1.136 nan 8.240 nan 0.000 0.447 108 A N 4.074 126.984 122.820 0.149 0.000 2.498 108 A HA 0.912 5.232 4.320 0.000 0.000 0.298 108 A C -0.910 176.747 177.584 0.121 0.000 1.075 108 A CA -1.028 51.143 52.037 0.223 0.000 0.714 108 A CB 1.418 20.639 19.000 0.367 0.000 1.299 108 A HN 0.814 nan 8.150 nan 0.000 0.407 109 N N -0.131 118.648 118.700 0.131 0.000 2.367 109 N HA 0.648 5.388 4.740 0.000 0.000 0.278 109 N C -1.180 174.345 175.510 0.025 0.000 1.117 109 N CA 0.051 53.032 53.050 -0.115 0.000 0.867 109 N CB 2.005 40.409 38.487 -0.138 0.000 1.649 109 N HN 1.026 nan 8.380 nan 0.000 0.479 110 S N 0.338 116.008 115.700 -0.051 0.000 2.607 110 S HA 0.502 4.972 4.470 0.000 0.000 0.273 110 S C 0.427 174.997 174.600 -0.050 0.000 1.148 110 S CA -0.870 57.257 58.200 -0.122 0.000 0.833 110 S CB 2.649 65.586 63.200 -0.438 0.000 1.130 110 S HN 0.588 nan 8.310 nan 0.000 0.470 111 R N 0.476 120.934 120.500 -0.071 0.000 2.090 111 R HA 0.229 4.569 4.340 0.000 0.000 0.228 111 R C -0.018 176.291 176.300 0.016 0.000 1.110 111 R CA 0.878 56.963 56.100 -0.025 0.000 0.973 111 R CB -0.137 30.145 30.300 -0.029 0.000 0.869 111 R HN 0.542 nan 8.270 nan 0.000 0.440 112 N N -0.188 118.519 118.700 0.011 0.000 2.321 112 N HA 0.373 5.113 4.740 0.000 0.000 0.290 112 N C -1.836 173.726 175.510 0.088 0.000 1.212 112 N CA -0.642 52.443 53.050 0.058 0.000 0.767 112 N CB 2.530 41.031 38.487 0.024 0.000 1.494 112 N HN -0.142 nan 8.380 nan 0.000 0.479 113 L N 1.559 122.872 121.223 0.151 0.000 2.661 113 L HA 0.329 4.669 4.340 0.000 0.000 0.263 113 L C 0.280 177.227 176.870 0.129 0.000 0.956 113 L CA -0.257 54.666 54.840 0.137 0.000 0.918 113 L CB 1.166 43.332 42.059 0.178 0.000 1.280 113 L HN 0.719 nan 8.230 nan 0.000 0.416 114 K N 2.595 122.911 120.400 -0.140 0.000 2.391 114 K HA 0.346 4.666 4.320 0.000 0.000 0.197 114 K C 0.164 176.262 176.600 -0.837 0.000 1.087 114 K CA -0.276 55.812 56.287 -0.332 0.000 1.012 114 K CB 0.928 33.350 32.500 -0.130 0.000 0.925 114 K HN 0.328 nan 8.250 nan 0.000 0.547 115 K N 1.087 121.073 120.400 -0.690 0.000 2.501 115 K HA 0.349 4.669 4.320 0.000 0.000 0.252 115 K C -2.149 174.210 176.600 -0.401 0.000 0.934 115 K CA -0.974 54.953 56.287 -0.601 0.000 0.797 115 K CB 1.873 34.202 32.500 -0.285 0.000 1.270 115 K HN 0.079 nan 8.250 nan 0.000 0.431 116 L N 3.370 124.428 121.223 -0.275 0.000 2.406 116 L HA 0.681 5.021 4.340 0.000 0.000 0.270 116 L C -1.673 175.203 176.870 0.009 0.000 0.982 116 L CA -0.114 54.711 54.840 -0.024 0.000 0.843 116 L CB 1.591 43.783 42.059 0.222 0.000 1.225 116 L HN 0.696 nan 8.230 nan 0.000 0.412 117 A N 4.366 127.183 122.820 -0.005 0.000 2.318 117 A HA 0.972 5.293 4.320 0.000 0.000 0.317 117 A C -0.773 176.816 177.584 0.008 0.000 1.159 117 A CA 0.037 52.074 52.037 -0.001 0.000 0.799 117 A CB 1.261 20.249 19.000 -0.020 0.000 1.194 117 A HN 1.132 nan 8.150 nan 0.000 0.479 118 A N 1.514 124.342 122.820 0.013 0.000 2.374 118 A HA 0.880 5.200 4.320 0.000 0.000 0.305 118 A C -0.318 177.268 177.584 0.004 0.000 1.053 118 A CA 0.065 52.106 52.037 0.008 0.000 0.726 118 A CB 1.385 20.392 19.000 0.012 0.000 1.229 118 A HN 2.333 nan 8.150 nan 0.000 0.431 119 A N 1.614 124.436 122.820 0.003 0.000 2.381 119 A HA 0.923 5.243 4.320 0.000 0.000 0.299 119 A C 0.475 178.068 177.584 0.015 0.000 1.049 119 A CA 0.329 52.370 52.037 0.008 0.000 0.715 119 A CB 0.710 19.715 19.000 0.009 0.000 1.222 119 A HN 2.904 nan 8.150 nan 0.000 0.428 120 G N 0.715 109.526 108.800 0.018 0.000 2.545 120 G HA2 0.033 3.993 3.960 0.000 0.000 0.216 120 G HA3 0.033 3.993 3.960 0.000 0.000 0.216 120 G C 0.101 175.013 174.900 0.020 0.000 1.314 120 G CA -0.240 44.878 45.100 0.029 0.000 0.906 120 G HN 1.604 nan 8.290 nan 0.000 0.563 121 S N 1.658 117.377 115.700 0.031 0.000 2.686 121 S HA 0.529 5.000 4.470 0.000 0.000 0.324 121 S C 0.570 175.167 174.600 -0.005 0.000 1.172 121 S CA 0.817 59.032 58.200 0.024 0.000 1.127 121 S CB -0.343 62.884 63.200 0.044 0.000 1.338 121 S HN 1.495 nan 8.310 nan 0.000 0.547 122 T N 0.260 114.809 114.554 -0.008 0.000 2.916 122 T HA 0.520 4.870 4.350 0.000 0.000 0.305 122 T C -1.142 173.570 174.700 0.020 0.000 1.119 122 T CA -0.859 61.227 62.100 -0.023 0.000 1.008 122 T CB 1.506 70.349 68.868 -0.041 0.000 1.129 122 T HN 0.539 nan 8.240 nan 0.000 0.480 123 H N 0.830 119.874 119.070 -0.044 0.000 2.906 123 H HA 0.635 5.191 4.556 0.000 0.000 0.324 123 H C -1.451 173.883 175.328 0.011 0.000 0.973 123 H CA -0.706 55.335 56.048 -0.010 0.000 1.321 123 H CB 1.144 30.905 29.762 -0.002 0.000 1.535 123 H HN 0.608 nan 8.280 nan 0.000 0.518 124 V N 5.698 125.667 119.914 0.091 0.000 2.347 124 V HA 0.243 4.363 4.120 0.000 0.000 0.280 124 V C -0.337 175.903 176.094 0.243 0.000 1.021 124 V CA -0.891 61.507 62.300 0.164 0.000 0.847 124 V CB 1.077 32.964 31.823 0.107 0.000 0.990 124 V HN 0.801 nan 8.190 nan 0.000 0.444 125 N N 5.191 124.095 118.700 0.340 0.000 2.444 125 N HA 0.436 5.176 4.740 0.000 0.000 0.262 125 N C -0.759 174.996 175.510 0.408 0.000 0.974 125 N CA -0.537 52.773 53.050 0.433 0.000 0.933 125 N CB 2.173 40.881 38.487 0.368 0.000 1.137 125 N HN 0.405 nan 8.380 nan 0.000 0.498 126 I N 2.791 123.647 120.570 0.476 0.000 2.269 126 I HA 0.136 4.306 4.170 0.000 0.000 0.293 126 I C 0.860 177.195 176.117 0.362 0.000 1.106 126 I CA -0.291 61.264 61.300 0.426 0.000 1.248 126 I CB -0.088 38.144 38.000 0.385 0.000 1.444 126 I HN 0.223 nan 8.210 nan 0.000 0.497 127 N N 3.193 122.022 118.700 0.216 0.000 2.461 127 N HA -0.025 4.715 4.740 0.000 0.000 0.188 127 N C 0.619 176.164 175.510 0.058 0.000 1.134 127 N CA 0.122 53.221 53.050 0.082 0.000 0.878 127 N CB 0.479 38.958 38.487 -0.014 0.000 0.972 127 N HN 0.627 nan 8.380 nan 0.000 0.456 128 S N -0.710 115.030 115.700 0.068 0.000 2.671 128 S HA 0.671 5.141 4.470 0.000 0.000 0.299 128 S C -3.058 171.557 174.600 0.025 0.000 1.116 128 S CA -1.588 56.625 58.200 0.023 0.000 0.912 128 S CB 2.302 65.485 63.200 -0.027 0.000 1.130 128 S HN -0.254 nan 8.310 nan 0.000 0.501 129 P HA 0.319 nan 4.420 nan 0.000 0.266 129 P C -1.140 176.125 177.300 -0.059 0.000 1.195 129 P CA -0.185 62.895 63.100 -0.032 0.000 0.768 129 P CB 0.246 31.923 31.700 -0.039 0.000 0.838 130 L N 3.214 124.352 121.223 -0.142 0.000 2.365 130 L HA 0.614 4.954 4.340 0.000 0.000 0.273 130 L C -0.917 175.785 176.870 -0.280 0.000 1.000 130 L CA -0.260 54.472 54.840 -0.180 0.000 0.819 130 L CB 1.674 43.530 42.059 -0.337 0.000 1.284 130 L HN 0.254 nan 8.230 nan 0.000 0.418 131 Q N 3.723 123.446 119.800 -0.127 0.000 2.284 131 Q HA 0.818 5.158 4.340 0.000 0.000 0.269 131 Q C -2.218 173.844 176.000 0.103 0.000 1.026 131 Q CA -0.455 55.274 55.803 -0.124 0.000 0.831 131 Q CB 2.274 30.959 28.738 -0.088 0.000 1.322 131 Q HN 0.957 nan 8.270 nan 0.000 0.419 132 A N 2.714 125.671 122.820 0.228 0.000 2.594 132 A HA 0.398 4.718 4.320 0.000 0.000 0.296 132 A C -0.104 177.681 177.584 0.336 0.000 1.056 132 A CA -0.213 52.026 52.037 0.336 0.000 0.693 132 A CB 1.440 20.748 19.000 0.515 0.000 1.278 132 A HN 0.721 nan 8.150 nan 0.000 0.408 133 E N 0.697 121.020 120.200 0.205 0.000 2.031 133 E HA -0.046 4.304 4.350 0.000 0.000 0.193 133 E C 0.176 176.883 176.600 0.179 0.000 0.994 133 E CA 2.020 58.515 56.400 0.158 0.000 0.800 133 E CB 0.120 29.873 29.700 0.090 0.000 0.752 133 E HN 0.683 nan 8.360 nan 0.000 0.447 134 E N -1.064 119.224 120.200 0.145 0.000 2.234 134 E HA 0.382 4.732 4.350 0.000 0.000 0.266 134 E C -1.450 175.194 176.600 0.073 0.000 0.877 134 E CA -0.631 55.821 56.400 0.087 0.000 0.758 134 E CB 1.895 31.610 29.700 0.025 0.000 1.170 134 E HN 0.012 nan 8.360 nan 0.000 0.415 135 F N 1.533 121.362 119.950 -0.202 0.000 2.565 135 F HA 0.346 4.873 4.527 0.000 0.000 0.313 135 F C -0.947 174.703 175.800 -0.250 0.000 1.091 135 F CA -0.510 57.312 58.000 -0.295 0.000 0.915 135 F CB 1.775 40.337 39.000 -0.730 0.000 1.208 135 F HN 0.316 nan 8.300 nan 0.000 0.453 136 E N 4.166 124.164 120.200 -0.335 0.000 2.220 136 E HA 0.596 4.946 4.350 0.000 0.000 0.256 136 E C -1.276 175.290 176.600 -0.057 0.000 0.881 136 E CA -0.924 55.394 56.400 -0.136 0.000 0.766 136 E CB 1.751 31.350 29.700 -0.168 0.000 1.187 136 E HN 0.624 nan 8.360 nan 0.000 0.419 137 A N 2.605 125.518 122.820 0.156 0.000 2.276 137 A HA 0.738 5.058 4.320 0.000 0.000 0.316 137 A C 0.098 177.718 177.584 0.060 0.000 1.229 137 A CA -0.421 51.749 52.037 0.222 0.000 0.851 137 A CB 1.096 20.297 19.000 0.336 0.000 1.165 137 A HN 0.586 nan 8.150 nan 0.000 0.513 138 G N 0.965 109.796 108.800 0.052 0.000 2.666 138 G HA2 0.556 4.516 3.960 0.000 0.000 0.303 138 G HA3 0.556 4.516 3.960 0.000 0.000 0.303 138 G C -1.662 173.251 174.900 0.023 0.000 1.412 138 G CA -0.305 44.802 45.100 0.012 0.000 0.979 138 G HN 0.766 nan 8.290 nan 0.000 0.507 139 L N 2.391 123.622 121.223 0.012 0.000 2.406 139 L HA 0.837 5.177 4.340 0.000 0.000 0.272 139 L C -0.177 176.693 176.870 0.001 0.000 0.980 139 L CA -0.920 53.927 54.840 0.012 0.000 0.831 139 L CB 1.751 43.822 42.059 0.018 0.000 1.253 139 L HN 0.714 nan 8.230 nan 0.000 0.406 140 A N 3.759 126.579 122.820 0.001 0.000 2.310 140 A HA 0.904 5.224 4.320 0.000 0.000 0.304 140 A C 0.306 177.892 177.584 0.003 0.000 1.231 140 A CA 0.333 52.370 52.037 -0.000 0.000 0.799 140 A CB 0.343 19.342 19.000 -0.000 0.000 1.162 140 A HN 1.568 nan 8.150 nan 0.000 0.486 141 G N 0.680 109.481 108.800 0.002 0.000 2.337 141 G HA2 0.067 4.027 3.960 0.000 0.000 0.197 141 G HA3 0.067 4.027 3.960 0.000 0.000 0.197 141 G C 0.231 175.131 174.900 -0.000 0.000 1.238 141 G CA -0.052 45.050 45.100 0.004 0.000 1.119 141 G HN 1.165 nan 8.290 nan 0.000 0.514 142 S N 1.137 116.838 115.700 0.002 0.000 2.561 142 S HA 0.545 5.015 4.470 0.000 0.000 0.245 142 S C 1.008 175.601 174.600 -0.011 0.000 1.001 142 S CA 0.616 58.814 58.200 -0.003 0.000 1.002 142 S CB 0.318 63.520 63.200 0.005 0.000 0.805 142 S HN 1.237 nan 8.310 nan 0.000 0.458 143 G N 1.291 110.080 108.800 -0.019 0.000 2.553 143 G HA2 0.659 4.619 3.960 0.000 0.000 0.278 143 G HA3 0.659 4.619 3.960 0.000 0.000 0.278 143 G C -0.438 174.409 174.900 -0.089 0.000 1.349 143 G CA -0.440 44.635 45.100 -0.041 0.000 1.037 143 G HN 0.403 nan 8.290 nan 0.000 0.508 144 I N -0.234 120.231 120.570 -0.174 0.000 2.569 144 I HA 0.359 4.529 4.170 0.000 0.000 0.290 144 I C -0.890 175.040 176.117 -0.313 0.000 1.088 144 I CA -0.407 60.719 61.300 -0.291 0.000 1.047 144 I CB 2.389 40.082 38.000 -0.512 0.000 1.237 144 I HN 0.174 nan 8.210 nan 0.000 0.421 145 I N 5.340 125.757 120.570 -0.255 0.000 2.436 145 I HA 0.403 4.573 4.170 0.000 0.000 0.289 145 I C -0.704 175.084 176.117 -0.548 0.000 1.010 145 I CA -0.433 60.715 61.300 -0.253 0.000 1.098 145 I CB 2.070 40.026 38.000 -0.074 0.000 1.266 145 I HN 0.573 nan 8.210 nan 0.000 0.434 146 Q N 6.074 125.594 119.800 -0.466 0.000 2.285 146 Q HA 0.437 4.777 4.340 0.000 0.000 0.269 146 Q C -1.845 173.954 176.000 -0.336 0.000 1.030 146 Q CA -0.655 54.760 55.803 -0.646 0.000 0.788 146 Q CB 1.787 30.168 28.738 -0.596 0.000 1.266 146 Q HN 0.430 nan 8.270 nan 0.000 0.438 147 F N 4.245 123.929 119.950 -0.443 0.000 2.368 147 F HA 0.255 4.782 4.527 0.000 0.000 0.362 147 F C 1.227 176.938 175.800 -0.150 0.000 1.137 147 F CA -0.417 57.472 58.000 -0.185 0.000 1.161 147 F CB 0.261 39.196 39.000 -0.109 0.000 1.265 147 F HN 0.656 nan 8.300 nan 0.000 0.530 148 H N -0.153 119.023 119.070 0.176 0.000 2.423 148 H HA -0.063 4.493 4.556 0.000 0.000 0.297 148 H C 0.605 176.005 175.328 0.120 0.000 1.075 148 H CA 1.141 57.265 56.048 0.128 0.000 1.342 148 H CB 0.477 30.301 29.762 0.102 0.000 1.395 148 H HN 0.430 nan 8.280 nan 0.000 0.530 149 D N 0.128 120.662 120.400 0.223 0.000 2.650 149 D HA 0.059 4.699 4.640 0.000 0.000 0.255 149 D C -0.100 176.274 176.300 0.123 0.000 1.135 149 D CA -0.343 53.743 54.000 0.144 0.000 1.099 149 D CB 1.172 42.030 40.800 0.097 0.000 1.273 149 D HN 0.098 nan 8.370 nan 0.000 0.628 150 T N -1.039 113.576 114.554 0.100 0.000 2.934 150 T HA 0.483 4.833 4.350 0.000 0.000 0.306 150 T C -0.055 174.639 174.700 -0.009 0.000 1.042 150 T CA -0.574 61.601 62.100 0.124 0.000 1.145 150 T CB 0.441 69.367 68.868 0.097 0.000 0.982 150 T HN 0.409 nan 8.240 nan 0.000 0.544 151 A N 2.943 125.750 122.820 -0.023 0.000 2.310 151 A HA 0.634 4.954 4.320 0.000 0.000 0.304 151 A C 0.116 177.352 177.584 -0.579 0.000 1.231 151 A CA -0.791 51.017 52.037 -0.381 0.000 0.799 151 A CB 1.384 20.284 19.000 -0.166 0.000 1.162 151 A HN 0.919 nan 8.150 nan 0.000 0.486 152 S N 2.353 117.513 115.700 -0.900 0.000 2.478 152 S HA 0.893 5.363 4.470 0.000 0.000 0.312 152 S C -1.029 173.055 174.600 -0.861 0.000 1.094 152 S CA -0.307 57.526 58.200 -0.611 0.000 1.081 152 S CB -0.051 62.983 63.200 -0.277 0.000 1.007 152 S HN 0.496 nan 8.310 nan 0.000 0.475 153 F N 0.875 120.865 119.950 0.068 0.000 2.715 153 F HA 0.461 4.988 4.527 0.000 0.000 0.318 153 F C 1.305 177.143 175.800 0.065 0.000 1.141 153 F CA -0.965 57.073 58.000 0.065 0.000 0.950 153 F CB 1.037 40.085 39.000 0.080 0.000 1.374 153 F HN 0.368 nan 8.300 nan 0.000 0.477 154 T N -0.965 113.752 114.554 0.273 0.000 2.953 154 T HA 0.129 4.479 4.350 0.000 0.000 0.247 154 T C 0.063 174.847 174.700 0.140 0.000 1.029 154 T CA 0.699 62.895 62.100 0.160 0.000 1.144 154 T CB -0.076 68.857 68.868 0.108 0.000 0.870 154 T HN 0.287 nan 8.240 nan 0.000 0.446 155 N N 1.459 120.240 118.700 0.136 0.000 2.399 155 N HA 0.500 5.240 4.740 0.000 0.000 0.284 155 N C -1.797 173.721 175.510 0.013 0.000 1.025 155 N CA -0.482 52.605 53.050 0.061 0.000 0.885 155 N CB 2.345 40.846 38.487 0.024 0.000 1.339 155 N HN 0.106 nan 8.380 nan 0.000 0.487 156 L N 1.620 122.826 121.223 -0.029 0.000 2.325 156 L HA 0.494 4.834 4.340 0.000 0.000 0.281 156 L C -0.327 176.470 176.870 -0.121 0.000 1.004 156 L CA -0.407 54.350 54.840 -0.139 0.000 0.823 156 L CB 0.977 42.965 42.059 -0.117 0.000 1.236 156 L HN 0.365 nan 8.230 nan 0.000 0.415 157 K N 5.977 126.312 120.400 -0.108 0.000 2.274 157 K HA 0.645 4.965 4.320 0.000 0.000 0.262 157 K C -1.472 175.054 176.600 -0.124 0.000 0.961 157 K CA -0.518 55.700 56.287 -0.116 0.000 0.833 157 K CB 1.007 33.453 32.500 -0.091 0.000 1.102 157 K HN 0.717 nan 8.250 nan 0.000 0.436 158 I N 3.820 124.283 120.570 -0.178 0.000 2.418 158 I HA 0.257 4.427 4.170 0.000 0.000 0.287 158 I C -0.758 175.275 176.117 -0.141 0.000 1.008 158 I CA -0.648 60.521 61.300 -0.218 0.000 1.104 158 I CB 1.960 39.708 38.000 -0.420 0.000 1.264 158 I HN 0.558 nan 8.210 nan 0.000 0.438 159 E N 7.405 127.547 120.200 -0.095 0.000 2.191 159 E HA 0.624 4.974 4.350 0.000 0.000 0.263 159 E C -1.101 175.473 176.600 -0.043 0.000 0.881 159 E CA -0.560 55.804 56.400 -0.060 0.000 0.757 159 E CB 2.861 32.533 29.700 -0.047 0.000 1.147 159 E HN 0.457 nan 8.360 nan 0.000 0.414 160 I N 2.056 122.606 120.570 -0.034 0.000 2.447 160 I HA 0.497 4.667 4.170 0.000 0.000 0.287 160 I C -0.658 175.450 176.117 -0.015 0.000 1.023 160 I CA -0.871 60.417 61.300 -0.020 0.000 1.083 160 I CB 1.900 39.889 38.000 -0.018 0.000 1.245 160 I HN 0.480 nan 8.210 nan 0.000 0.434 161 A N 5.068 127.881 122.820 -0.011 0.000 2.285 161 A HA 0.925 5.245 4.320 0.000 0.000 0.310 161 A C 0.174 177.754 177.584 -0.006 0.000 1.266 161 A CA 0.060 52.092 52.037 -0.009 0.000 0.832 161 A CB 0.814 19.809 19.000 -0.009 0.000 1.163 161 A HN 1.101 nan 8.150 nan 0.000 0.499 162 G N 0.440 109.236 108.800 -0.007 0.000 2.318 162 G HA2 0.134 4.094 3.960 0.000 0.000 0.367 162 G HA3 0.134 4.094 3.960 0.000 0.000 0.367 162 G C 0.186 175.081 174.900 -0.008 0.000 1.260 162 G CA -0.103 44.994 45.100 -0.005 0.000 1.055 162 G HN 1.059 nan 8.290 nan 0.000 0.484 163 S N 0.833 116.529 115.700 -0.007 0.000 2.618 163 S HA 0.499 4.969 4.470 0.000 0.000 0.242 163 S C 1.209 175.801 174.600 -0.012 0.000 0.972 163 S CA 0.613 58.807 58.200 -0.009 0.000 1.004 163 S CB 0.180 63.376 63.200 -0.006 0.000 0.778 163 S HN 1.232 nan 8.310 nan 0.000 0.459 164 G N 1.143 109.935 108.800 -0.013 0.000 2.570 164 G HA2 0.394 4.354 3.960 0.000 0.000 0.276 164 G HA3 0.394 4.354 3.960 0.000 0.000 0.276 164 G C -0.660 174.226 174.900 -0.023 0.000 1.346 164 G CA -0.225 44.863 45.100 -0.020 0.000 1.034 164 G HN 0.275 nan 8.290 nan 0.000 0.512 165 D N -1.458 118.921 120.400 -0.035 0.000 2.756 165 D HA 0.396 5.036 4.640 0.000 0.000 0.226 165 D C -1.734 174.553 176.300 -0.022 0.000 1.186 165 D CA -0.160 53.818 54.000 -0.036 0.000 0.845 165 D CB 2.689 43.446 40.800 -0.073 0.000 1.610 165 D HN 0.189 nan 8.370 nan 0.000 0.465 166 F N 1.633 121.477 119.950 -0.176 0.000 2.547 166 F HA 0.523 5.050 4.527 0.000 0.000 0.316 166 F C -1.659 173.976 175.800 -0.275 0.000 1.121 166 F CA -0.433 57.420 58.000 -0.245 0.000 0.911 166 F CB 1.455 40.316 39.000 -0.232 0.000 1.179 166 F HN 0.058 nan 8.300 nan 0.000 0.443 167 V N 4.394 123.752 119.914 -0.928 0.000 2.577 167 V HA 0.810 4.930 4.120 0.000 0.000 0.303 167 V C -0.268 175.249 176.094 -0.962 0.000 1.042 167 V CA -0.546 61.325 62.300 -0.715 0.000 0.872 167 V CB 1.682 33.213 31.823 -0.486 0.000 0.998 167 V HN 1.052 nan 8.190 nan 0.000 0.423 168 G N 1.821 110.264 108.800 -0.595 0.000 3.025 168 G HA2 0.312 4.272 3.960 0.000 0.000 0.305 168 G HA3 0.312 4.272 3.960 0.000 0.000 0.305 168 G C 0.014 174.812 174.900 -0.171 0.000 1.568 168 G CA -0.389 44.533 45.100 -0.297 0.000 0.916 168 G HN 0.755 nan 8.290 nan 0.000 0.502 169 H N 1.059 120.111 119.070 -0.031 0.000 2.546 169 H HA 0.061 4.617 4.556 0.000 0.000 0.277 169 H C 0.540 175.848 175.328 -0.033 0.000 1.004 169 H CA 0.784 56.822 56.048 -0.018 0.000 1.231 169 H CB 0.792 30.549 29.762 -0.008 0.000 1.382 169 H HN 0.369 nan 8.280 nan 0.000 0.580 170 K N 1.208 121.649 120.400 0.069 0.000 3.084 170 K HA 0.300 4.620 4.320 0.000 0.000 0.172 170 K C -0.957 175.550 176.600 -0.155 0.000 1.078 170 K CA -0.143 56.128 56.287 -0.026 0.000 0.875 170 K CB 1.870 34.481 32.500 0.186 0.000 1.064 170 K HN -0.158 nan 8.250 nan 0.000 0.597 171 V N 1.585 121.322 119.914 -0.296 0.000 2.472 171 V HA 0.391 4.511 4.120 0.000 0.000 0.290 171 V C -0.845 174.980 176.094 -0.450 0.000 1.037 171 V CA -0.556 61.663 62.300 -0.135 0.000 0.908 171 V CB 0.632 32.541 31.823 0.144 0.000 0.985 171 V HN 0.339 nan 8.190 nan 0.000 0.454 172 Y N 3.558 123.895 120.300 0.061 0.000 2.322 172 Y HA 0.638 5.188 4.550 0.000 0.000 0.324 172 Y C 0.064 176.003 175.900 0.065 0.000 1.027 172 Y CA -0.775 57.350 58.100 0.042 0.000 1.179 172 Y CB 1.887 40.340 38.460 -0.013 0.000 1.136 172 Y HN 0.870 nan 8.280 nan 0.000 0.449 173 C N -0.144 119.289 119.300 0.222 0.000 3.288 173 C HA 0.607 5.067 4.460 0.000 0.000 0.318 173 C C 0.844 175.919 174.990 0.142 0.000 1.356 173 C CA -0.742 58.402 59.018 0.210 0.000 1.359 173 C CB 2.041 29.953 27.740 0.286 0.000 1.688 173 C HN 0.816 nan 8.230 nan 0.000 0.467 174 E N 0.549 120.820 120.200 0.118 0.000 2.086 174 E HA 0.152 4.502 4.350 0.000 0.000 0.190 174 E C 0.242 176.874 176.600 0.054 0.000 0.975 174 E CA 1.271 57.719 56.400 0.079 0.000 0.813 174 E CB 0.241 29.981 29.700 0.067 0.000 0.768 174 E HN 0.808 nan 8.360 nan 0.000 0.457 175 E N -0.297 119.932 120.200 0.048 0.000 2.292 175 E HA 0.419 4.769 4.350 0.000 0.000 0.272 175 E C -1.305 175.283 176.600 -0.021 0.000 0.881 175 E CA -0.580 55.821 56.400 0.002 0.000 0.754 175 E CB 2.459 32.152 29.700 -0.011 0.000 1.201 175 E HN 0.000 nan 8.360 nan 0.000 0.425 176 L N 2.967 124.137 121.223 -0.088 0.000 2.406 176 L HA 0.501 4.841 4.340 0.000 0.000 0.272 176 L C -1.747 174.944 176.870 -0.299 0.000 0.980 176 L CA -0.680 54.065 54.840 -0.159 0.000 0.831 176 L CB 1.363 43.336 42.059 -0.142 0.000 1.253 176 L HN 0.473 nan 8.230 nan 0.000 0.406 177 N N 3.108 121.643 118.700 -0.275 0.000 2.417 177 N HA 0.642 5.382 4.740 0.000 0.000 0.274 177 N C -0.467 174.849 175.510 -0.324 0.000 0.987 177 N CA -0.299 52.565 53.050 -0.311 0.000 0.912 177 N CB 2.179 40.556 38.487 -0.184 0.000 1.177 177 N HN 0.657 nan 8.380 nan 0.000 0.490 178 G N 0.671 109.220 108.800 -0.419 0.000 2.422 178 G HA2 0.409 4.369 3.960 0.000 0.000 0.317 178 G HA3 0.409 4.369 3.960 0.000 0.000 0.317 178 G C -0.939 173.946 174.900 -0.025 0.000 1.210 178 G CA -0.234 44.764 45.100 -0.169 0.000 0.930 178 G HN 0.419 nan 8.290 nan 0.000 0.468 182 G N 0.425 109.218 108.800 -0.011 0.000 2.422 182 G HA2 0.360 4.320 3.960 0.000 0.000 0.607 182 G HA3 0.360 4.320 3.960 0.000 0.000 0.607 182 G C -0.090 174.800 174.900 -0.016 0.000 1.270 182 G CA -0.225 44.868 45.100 -0.012 0.000 0.992 182 G HN 1.717 nan 8.290 nan 0.000 0.499 183 S N 1.668 117.359 115.700 -0.015 0.000 3.940 183 S HA 0.461 4.931 4.470 0.000 0.000 0.210 183 S C 0.469 175.057 174.600 -0.020 0.000 1.419 183 S CA 0.084 58.273 58.200 -0.018 0.000 0.912 183 S CB -0.552 62.639 63.200 -0.015 0.000 1.489 183 S HN 0.910 nan 8.310 nan 0.000 0.469 184 N N 0.084 118.769 118.700 -0.025 0.000 2.619 184 N HA 0.678 5.418 4.740 0.000 0.000 0.294 184 N C -0.900 174.589 175.510 -0.035 0.000 1.279 184 N CA -0.786 52.249 53.050 -0.025 0.000 0.867 184 N CB 0.653 39.129 38.487 -0.019 0.000 1.329 184 N HN 0.009 nan 8.380 nan 0.000 0.557 185 T N -0.231 114.304 114.554 -0.032 0.000 2.912 185 T HA 0.521 4.871 4.350 0.000 0.000 0.299 185 T C -0.731 173.957 174.700 -0.020 0.000 1.052 185 T CA -0.442 61.632 62.100 -0.043 0.000 0.996 185 T CB 0.731 69.572 68.868 -0.045 0.000 1.070 185 T HN 0.410 nan 8.240 nan 0.000 0.465 186 I N 2.612 123.158 120.570 -0.041 0.000 2.439 186 I HA 0.388 4.559 4.170 0.000 0.000 0.283 186 I C -0.759 175.344 176.117 -0.023 0.000 1.023 186 I CA -0.959 60.349 61.300 0.014 0.000 1.100 186 I CB 1.761 39.744 38.000 -0.028 0.000 1.238 186 I HN 0.281 nan 8.210 nan 0.000 0.445 187 V N 7.754 127.664 119.914 -0.007 0.000 2.333 187 V HA 0.450 4.570 4.120 0.000 0.000 0.274 187 V C 0.043 176.076 176.094 -0.101 0.000 1.028 187 V CA -0.316 61.926 62.300 -0.096 0.000 0.851 187 V CB 1.481 33.199 31.823 -0.175 0.000 1.000 187 V HN 0.499 nan 8.190 nan 0.000 0.456 188 L N 3.963 125.155 121.223 -0.052 0.000 2.333 188 L HA 0.982 5.322 4.340 0.000 0.000 0.269 188 L C 0.409 177.273 176.870 -0.009 0.000 1.010 188 L CA -0.391 54.447 54.840 -0.003 0.000 0.818 188 L CB 2.393 44.497 42.059 0.075 0.000 1.306 188 L HN 0.742 nan 8.230 nan 0.000 0.430 189 G N -0.125 108.667 108.800 -0.014 0.000 2.706 189 G HA2 0.675 4.635 3.960 0.000 0.000 0.297 189 G HA3 0.675 4.635 3.960 0.000 0.000 0.297 189 G C -0.603 174.220 174.900 -0.127 0.000 1.403 189 G CA 0.107 45.206 45.100 -0.001 0.000 0.954 189 G HN 0.990 nan 8.290 nan 0.000 0.500 190 G N -0.449 108.254 108.800 -0.162 0.000 2.250 190 G HA2 0.522 4.482 3.960 0.000 0.000 0.189 190 G HA3 0.522 4.482 3.960 0.000 0.000 0.189 190 G C -0.058 174.739 174.900 -0.171 0.000 1.298 190 G CA 0.628 45.485 45.100 -0.405 0.000 1.246 190 G HN 2.345 nan 8.290 nan 0.000 0.513 191 T N -2.709 111.754 114.554 -0.152 0.000 2.912 191 T HA 0.771 5.121 4.350 0.000 0.000 0.299 191 T C -1.104 173.644 174.700 0.081 0.000 1.052 191 T CA -0.131 62.005 62.100 0.059 0.000 0.996 191 T CB 2.127 71.104 68.868 0.181 0.000 1.070 191 T HN 1.661 nan 8.240 nan 0.000 0.465 192 V N 2.129 122.101 119.914 0.096 0.000 2.851 192 V HA 0.653 4.773 4.120 0.000 0.000 0.307 192 V C 1.231 177.376 176.094 0.084 0.000 1.129 192 V CA -0.344 62.010 62.300 0.090 0.000 0.932 192 V CB 1.840 33.708 31.823 0.075 0.000 1.024 192 V HN 1.173 nan 8.190 nan 0.000 0.426 193 G N 3.933 112.775 108.800 0.070 0.000 2.505 193 G HA2 0.099 4.059 3.960 0.000 0.000 0.214 193 G HA3 0.099 4.059 3.960 0.000 0.000 0.214 193 G C 0.406 175.329 174.900 0.038 0.000 1.237 193 G CA 0.615 45.748 45.100 0.056 0.000 0.802 193 G HN 0.534 nan 8.290 nan 0.000 0.549 194 I N 1.030 121.610 120.570 0.017 0.000 2.418 194 I HA 0.560 4.730 4.170 0.000 0.000 0.287 194 I C -0.533 175.556 176.117 -0.046 0.000 1.008 194 I CA -0.740 60.556 61.300 -0.008 0.000 1.104 194 I CB 2.211 40.202 38.000 -0.016 0.000 1.264 194 I HN 0.201 nan 8.210 nan 0.000 0.438 195 A N 6.241 129.027 122.820 -0.058 0.000 2.304 195 A HA 0.631 4.951 4.320 0.000 0.000 0.314 195 A C -0.606 176.848 177.584 -0.217 0.000 1.187 195 A CA -0.518 51.419 52.037 -0.166 0.000 0.810 195 A CB 0.819 19.781 19.000 -0.063 0.000 1.183 195 A HN 0.720 nan 8.150 nan 0.000 0.487 196 E N 1.365 121.341 120.200 -0.373 0.000 2.171 196 E HA 0.567 4.917 4.350 0.000 0.000 0.271 196 E C -1.735 174.566 176.600 -0.497 0.000 0.916 196 E CA -0.201 56.029 56.400 -0.283 0.000 0.774 196 E CB 1.803 31.398 29.700 -0.175 0.000 1.128 196 E HN 0.547 nan 8.360 nan 0.000 0.403 197 F N 0.903 120.829 119.950 -0.040 0.000 2.540 197 F HA 0.298 4.825 4.527 0.000 0.000 0.317 197 F C 0.203 175.978 175.800 -0.041 0.000 1.104 197 F CA -0.690 57.282 58.000 -0.048 0.000 0.913 197 F CB 2.287 41.258 39.000 -0.049 0.000 1.170 197 F HN 0.188 nan 8.300 nan 0.000 0.450 198 S N 4.798 120.590 115.700 0.154 0.000 2.659 198 S HA 0.737 5.207 4.470 0.000 0.000 0.312 198 S C -1.062 173.577 174.600 0.066 0.000 1.114 198 S CA -0.415 57.831 58.200 0.076 0.000 1.063 198 S CB 0.146 63.362 63.200 0.026 0.000 0.996 198 S HN 0.505 nan 8.310 nan 0.000 0.478 199 I N 4.046 124.642 120.570 0.042 0.000 2.389 199 I HA 0.568 4.739 4.170 0.000 0.000 0.288 199 I C -0.035 176.083 176.117 0.002 0.000 0.999 199 I CA -0.820 60.489 61.300 0.014 0.000 1.129 199 I CB 1.785 39.778 38.000 -0.011 0.000 1.288 199 I HN 0.719 nan 8.210 nan 0.000 0.444 200 A N 5.214 128.033 122.820 -0.002 0.000 2.293 200 A HA 0.878 5.198 4.320 0.000 0.000 0.312 200 A C 0.298 177.877 177.584 -0.009 0.000 1.309 200 A CA 0.151 52.185 52.037 -0.005 0.000 0.839 200 A CB 0.639 19.637 19.000 -0.004 0.000 1.155 200 A HN 1.088 nan 8.150 nan 0.000 0.501 201 G N 0.763 109.557 108.800 -0.011 0.000 2.378 201 G HA2 0.015 3.975 3.960 0.000 0.000 0.198 201 G HA3 0.015 3.975 3.960 0.000 0.000 0.198 201 G C 0.271 175.160 174.900 -0.018 0.000 1.223 201 G CA -0.102 44.990 45.100 -0.013 0.000 1.088 201 G HN 1.151 nan 8.290 nan 0.000 0.530 202 S N 1.289 116.977 115.700 -0.020 0.000 2.526 202 S HA 0.512 4.982 4.470 0.000 0.000 0.247 202 S C 1.021 175.600 174.600 -0.035 0.000 1.076 202 S CA 0.557 58.742 58.200 -0.026 0.000 1.105 202 S CB 0.112 63.299 63.200 -0.021 0.000 0.793 202 S HN 1.345 nan 8.310 nan 0.000 0.458 203 G N 1.155 109.932 108.800 -0.038 0.000 2.554 203 G HA2 0.381 4.341 3.960 0.000 0.000 0.238 203 G HA3 0.381 4.341 3.960 0.000 0.000 0.238 203 G C -0.353 174.501 174.900 -0.077 0.000 1.259 203 G CA 0.085 45.155 45.100 -0.051 0.000 0.843 203 G HN 0.287 nan 8.290 nan 0.000 0.582 204 T N 0.176 114.675 114.554 -0.091 0.000 2.841 204 T HA 0.465 4.815 4.350 0.000 0.000 0.283 204 T C -0.505 174.093 174.700 -0.170 0.000 1.000 204 T CA -0.313 61.714 62.100 -0.122 0.000 0.977 204 T CB 1.888 70.699 68.868 -0.095 0.000 0.979 204 T HN 0.306 nan 8.240 nan 0.000 0.446 205 V N 4.680 124.446 119.914 -0.247 0.000 2.376 205 V HA 0.454 4.574 4.120 0.000 0.000 0.287 205 V C -0.194 175.716 176.094 -0.307 0.000 1.015 205 V CA -0.881 61.218 62.300 -0.334 0.000 0.834 205 V CB 1.292 32.743 31.823 -0.619 0.000 1.001 205 V HN 0.655 nan 8.190 nan 0.000 0.428 206 R N 4.169 124.532 120.500 -0.228 0.000 2.233 206 R HA 0.664 5.004 4.340 0.000 0.000 0.334 206 R C 0.249 176.448 176.300 -0.168 0.000 1.037 206 R CA -0.130 55.838 56.100 -0.220 0.000 0.920 206 R CB 1.390 31.616 30.300 -0.124 0.000 1.137 206 R HN 0.756 nan 8.270 nan 0.000 0.492 207 A N 2.561 125.254 122.820 -0.213 0.000 2.543 207 A HA 0.188 4.508 4.320 0.000 0.000 0.279 207 A C 0.415 178.048 177.584 0.080 0.000 0.917 207 A CA -0.362 51.643 52.037 -0.054 0.000 1.036 207 A CB -0.037 18.942 19.000 -0.035 0.000 1.227 207 A HN 0.445 nan 8.150 nan 0.000 0.503 208 F N 0.957 120.955 119.950 0.080 0.000 2.202 208 F HA -0.110 4.417 4.527 0.000 0.000 0.301 208 F C 1.301 177.168 175.800 0.111 0.000 1.082 208 F CA 1.496 59.574 58.000 0.131 0.000 1.313 208 F CB 0.017 39.079 39.000 0.105 0.000 1.024 208 F HN 0.280 nan 8.300 nan 0.000 0.495 209 D N -1.327 119.221 120.400 0.246 0.000 2.336 209 D HA -0.010 4.630 4.640 0.000 0.000 0.229 209 D C 0.155 176.492 176.300 0.063 0.000 1.061 209 D CA 0.382 54.452 54.000 0.116 0.000 0.875 209 D CB -0.289 40.579 40.800 0.114 0.000 0.904 209 D HN 0.109 nan 8.370 nan 0.000 0.525 210 C N 1.627 120.991 119.300 0.107 0.000 2.271 210 C HA 0.407 4.867 4.460 0.000 0.000 0.323 210 C C 0.801 175.876 174.990 0.142 0.000 1.245 210 C CA -0.354 58.713 59.018 0.081 0.000 1.548 210 C CB -0.610 27.183 27.740 0.088 0.000 2.214 210 C HN 0.109 nan 8.230 nan 0.000 0.477 214 E N 0.296 120.519 120.200 0.038 0.000 2.314 214 E HA 0.616 4.966 4.350 0.000 0.000 0.272 214 E C -1.446 175.165 176.600 0.018 0.000 0.884 214 E CA -0.931 55.475 56.400 0.010 0.000 0.753 214 E CB 3.166 32.865 29.700 -0.001 0.000 1.213 214 E HN -0.052 nan 8.360 nan 0.000 0.432 215 L N 1.585 122.811 121.223 0.004 0.000 2.385 215 L HA 0.488 4.828 4.340 0.000 0.000 0.273 215 L C -1.327 175.551 176.870 0.014 0.000 0.990 215 L CA -0.230 54.632 54.840 0.035 0.000 0.821 215 L CB 1.862 43.958 42.059 0.061 0.000 1.279 215 L HN 0.650 nan 8.230 nan 0.000 0.412 216 E N 4.416 124.635 120.200 0.031 0.000 2.263 216 E HA 0.683 5.033 4.350 0.000 0.000 0.268 216 E C -1.734 174.903 176.600 0.062 0.000 0.884 216 E CA -0.651 55.761 56.400 0.020 0.000 0.766 216 E CB 1.431 31.125 29.700 -0.009 0.000 1.196 216 E HN 0.877 nan 8.360 nan 0.000 0.416 217 C N 1.797 121.135 119.300 0.064 0.000 3.086 217 C HA 0.728 5.188 4.460 0.000 0.000 0.311 217 C C -1.194 173.827 174.990 0.053 0.000 1.260 217 C CA -1.090 57.984 59.018 0.094 0.000 1.426 217 C CB 1.141 28.962 27.740 0.136 0.000 1.826 217 C HN 0.728 nan 8.230 nan 0.000 0.474 218 K N 1.618 122.050 120.400 0.053 0.000 2.471 218 K HA 0.742 5.062 4.320 0.000 0.000 0.252 218 K C -1.428 175.188 176.600 0.026 0.000 0.938 218 K CA -0.338 55.967 56.287 0.030 0.000 0.796 218 K CB 1.957 34.469 32.500 0.020 0.000 1.161 218 K HN 0.708 nan 8.250 nan 0.000 0.425 219 I N 2.206 122.784 120.570 0.013 0.000 2.418 219 I HA 0.360 4.531 4.170 0.000 0.000 0.287 219 I C -0.485 175.633 176.117 0.001 0.000 1.008 219 I CA -0.843 60.459 61.300 0.003 0.000 1.104 219 I CB 1.949 39.945 38.000 -0.007 0.000 1.264 219 I HN 0.622 nan 8.210 nan 0.000 0.438 220 A N 5.340 128.160 122.820 -0.001 0.000 2.394 220 A HA 0.870 5.190 4.320 0.000 0.000 0.333 220 A C 0.323 177.904 177.584 -0.006 0.000 1.397 220 A CA 0.131 52.167 52.037 -0.002 0.000 0.884 220 A CB 0.276 19.276 19.000 -0.001 0.000 1.147 220 A HN 1.051 nan 8.150 nan 0.000 0.505 221 G N 0.265 109.061 108.800 -0.006 0.000 2.250 221 G HA2 0.135 4.095 3.960 0.000 0.000 0.252 221 G HA3 0.135 4.095 3.960 0.000 0.000 0.252 221 G C 0.258 175.151 174.900 -0.011 0.000 1.325 221 G CA 0.012 45.106 45.100 -0.009 0.000 1.091 221 G HN 0.813 nan 8.290 nan 0.000 0.476 222 S N 0.859 116.550 115.700 -0.014 0.000 2.575 222 S HA 0.487 4.957 4.470 0.000 0.000 0.237 222 S C 1.210 175.796 174.600 -0.024 0.000 0.975 222 S CA 0.608 58.798 58.200 -0.016 0.000 0.960 222 S CB 0.217 63.408 63.200 -0.014 0.000 0.822 222 S HN 1.313 nan 8.310 nan 0.000 0.472 223 G N 1.618 110.401 108.800 -0.029 0.000 2.794 223 G HA2 0.252 4.212 3.960 0.000 0.000 0.249 223 G HA3 0.252 4.212 3.960 0.000 0.000 0.249 223 G C -0.588 174.279 174.900 -0.055 0.000 1.236 223 G CA 0.093 45.166 45.100 -0.044 0.000 0.880 223 G HN 0.310 nan 8.290 nan 0.000 0.586 224 D N -0.900 119.451 120.400 -0.082 0.000 2.970 224 D HA 0.423 5.063 4.640 0.000 0.000 0.230 224 D C -0.876 175.331 176.300 -0.155 0.000 1.276 224 D CA -0.496 53.447 54.000 -0.096 0.000 0.910 224 D CB 1.361 42.112 40.800 -0.083 0.000 1.590 224 D HN 0.228 nan 8.370 nan 0.000 0.551 225 I N 2.385 122.857 120.570 -0.163 0.000 2.465 225 I HA 0.329 4.499 4.170 0.000 0.000 0.291 225 I C -0.234 175.731 176.117 -0.252 0.000 1.014 225 I CA -0.678 60.477 61.300 -0.242 0.000 1.093 225 I CB 2.098 39.960 38.000 -0.229 0.000 1.267 225 I HN 0.199 nan 8.210 nan 0.000 0.431 226 E N 5.266 125.223 120.200 -0.405 0.000 2.191 226 E HA 0.776 5.126 4.350 0.000 0.000 0.263 226 E C -1.139 175.142 176.600 -0.532 0.000 0.881 226 E CA -0.683 55.288 56.400 -0.715 0.000 0.757 226 E CB 2.602 31.465 29.700 -1.395 0.000 1.147 226 E HN 0.673 nan 8.360 nan 0.000 0.414 227 A N 2.632 125.367 122.820 -0.142 0.000 2.606 227 A HA 0.618 4.938 4.320 0.000 0.000 0.293 227 A C -1.933 175.912 177.584 0.435 0.000 1.082 227 A CA -0.693 51.433 52.037 0.149 0.000 0.685 227 A CB 1.065 20.131 19.000 0.110 0.000 1.284 227 A HN 0.558 nan 8.150 nan 0.000 0.408 228 F N 2.090 122.200 119.950 0.268 0.000 2.361 228 F HA 0.599 5.126 4.527 0.000 0.000 0.364 228 F C -0.703 175.196 175.800 0.165 0.000 1.117 228 F CA -0.443 57.699 58.000 0.236 0.000 1.071 228 F CB 1.308 40.421 39.000 0.189 0.000 1.188 228 F HN 0.327 nan 8.300 nan 0.000 0.464 229 V N 7.520 127.401 119.914 -0.056 0.000 2.417 229 V HA 0.225 4.345 4.120 0.000 0.000 0.291 229 V C 0.483 176.510 176.094 -0.111 0.000 1.024 229 V CA -0.498 61.792 62.300 -0.017 0.000 0.861 229 V CB 1.258 33.034 31.823 -0.079 0.000 0.985 229 V HN 0.743 nan 8.190 nan 0.000 0.436 230 V N 3.233 123.171 119.914 0.039 0.000 2.426 230 V HA -0.009 4.111 4.120 0.000 0.000 0.242 230 V C 1.529 177.627 176.094 0.006 0.000 1.036 230 V CA 1.459 63.794 62.300 0.058 0.000 1.044 230 V CB -0.225 31.689 31.823 0.152 0.000 0.688 230 V HN 0.892 nan 8.190 nan 0.000 0.462 231 N N -1.096 117.604 118.700 0.001 0.000 2.606 231 N HA 0.152 4.892 4.740 0.000 0.000 0.208 231 N C 0.591 176.075 175.510 -0.044 0.000 1.046 231 N CA 0.369 53.412 53.050 -0.012 0.000 0.891 231 N CB 0.702 39.193 38.487 0.007 0.000 1.344 231 N HN 0.190 nan 8.380 nan 0.000 0.437 232 K N 0.921 121.288 120.400 -0.055 0.000 2.501 232 K HA 0.420 4.740 4.320 0.000 0.000 0.252 232 K C -1.718 174.816 176.600 -0.110 0.000 0.934 232 K CA -0.413 55.827 56.287 -0.078 0.000 0.797 232 K CB 2.253 34.726 32.500 -0.046 0.000 1.270 232 K HN 0.055 nan 8.250 nan 0.000 0.431 233 I N 2.347 122.820 120.570 -0.162 0.000 2.569 233 I HA 0.407 4.577 4.170 0.000 0.000 0.290 233 I C -1.495 174.547 176.117 -0.125 0.000 1.088 233 I CA -0.602 60.589 61.300 -0.183 0.000 1.047 233 I CB 1.614 39.380 38.000 -0.389 0.000 1.237 233 I HN 0.552 nan 8.210 nan 0.000 0.421 234 K N 6.694 127.051 120.400 -0.071 0.000 2.579 234 K HA 0.797 5.117 4.320 0.000 0.000 0.250 234 K C -1.767 174.823 176.600 -0.016 0.000 0.952 234 K CA -0.456 55.807 56.287 -0.040 0.000 0.857 234 K CB 1.747 34.231 32.500 -0.027 0.000 1.123 234 K HN 0.671 nan 8.250 nan 0.000 0.433 235 A N 3.666 126.481 122.820 -0.008 0.000 2.386 235 A HA 0.537 4.857 4.320 0.000 0.000 0.311 235 A C -1.446 176.146 177.584 0.015 0.000 1.068 235 A CA -0.644 51.400 52.037 0.012 0.000 0.743 235 A CB 1.502 20.518 19.000 0.026 0.000 1.258 235 A HN 0.798 nan 8.150 nan 0.000 0.429 236 E N 2.076 122.286 120.200 0.017 0.000 2.263 236 E HA 0.640 4.990 4.350 0.000 0.000 0.268 236 E C -1.815 174.793 176.600 0.013 0.000 0.884 236 E CA -0.429 55.979 56.400 0.013 0.000 0.766 236 E CB 1.325 31.031 29.700 0.009 0.000 1.196 236 E HN 0.608 nan 8.360 nan 0.000 0.416 237 I N 2.916 123.493 120.570 0.011 0.000 2.466 237 I HA 0.519 4.689 4.170 0.000 0.000 0.289 237 I C -0.644 175.476 176.117 0.005 0.000 1.026 237 I CA -0.963 60.342 61.300 0.008 0.000 1.078 237 I CB 2.062 40.067 38.000 0.008 0.000 1.249 237 I HN 0.559 nan 8.210 nan 0.000 0.429 238 A N 5.030 127.852 122.820 0.003 0.000 2.394 238 A HA 0.890 5.210 4.320 0.000 0.000 0.333 238 A C 0.270 177.854 177.584 -0.000 0.000 1.397 238 A CA 0.150 52.188 52.037 0.001 0.000 0.884 238 A CB 0.356 19.357 19.000 0.001 0.000 1.147 238 A HN 1.113 nan 8.150 nan 0.000 0.505 239 G N 0.361 109.161 108.800 -0.000 0.000 2.250 239 G HA2 0.124 4.084 3.960 0.000 0.000 0.252 239 G HA3 0.124 4.084 3.960 0.000 0.000 0.252 239 G C 0.360 175.259 174.900 -0.002 0.000 1.325 239 G CA 0.045 45.144 45.100 -0.002 0.000 1.091 239 G HN 0.857 nan 8.290 nan 0.000 0.476 240 S N 0.637 116.334 115.700 -0.004 0.000 2.554 240 S HA 0.471 4.941 4.470 0.000 0.000 0.226 240 S C 1.276 175.872 174.600 -0.006 0.000 0.980 240 S CA 0.730 58.928 58.200 -0.004 0.000 0.939 240 S CB 0.406 63.603 63.200 -0.004 0.000 0.832 240 S HN 1.283 nan 8.310 nan 0.000 0.486 241 G N 2.172 110.967 108.800 -0.008 0.000 2.712 241 G HA2 0.405 4.365 3.960 0.000 0.000 0.258 241 G HA3 0.405 4.365 3.960 0.000 0.000 0.258 241 G C -0.106 174.787 174.900 -0.010 0.000 1.241 241 G CA 0.087 45.178 45.100 -0.014 0.000 0.923 241 G HN 0.525 nan 8.290 nan 0.000 0.548 242 S N -2.520 113.171 115.700 -0.017 0.000 2.550 242 S HA 0.596 5.066 4.470 0.000 0.000 0.270 242 S C -1.350 173.243 174.600 -0.012 0.000 1.145 242 S CA -0.794 57.402 58.200 -0.007 0.000 0.852 242 S CB 2.120 65.316 63.200 -0.006 0.000 1.119 242 S HN 0.800 nan 8.310 nan 0.000 0.465 243 V N 2.069 121.994 119.914 0.018 0.000 2.444 243 V HA 0.548 4.668 4.120 0.000 0.000 0.294 243 V C -0.647 175.497 176.094 0.083 0.000 1.022 243 V CA -0.552 61.772 62.300 0.039 0.000 0.850 243 V CB 1.579 33.446 31.823 0.074 0.000 0.992 243 V HN 0.907 nan 8.190 nan 0.000 0.426 244 K N 5.107 125.549 120.400 0.071 0.000 2.358 244 K HA 0.591 4.911 4.320 0.000 0.000 0.260 244 K C -1.407 175.337 176.600 0.239 0.000 0.956 244 K CA -0.624 55.727 56.287 0.107 0.000 0.834 244 K CB 1.987 34.573 32.500 0.143 0.000 1.102 244 K HN 0.760 nan 8.250 nan 0.000 0.431 245 Y N 0.232 120.620 120.300 0.146 0.000 2.409 245 Y HA 0.538 5.088 4.550 0.000 0.000 0.343 245 Y C -0.400 175.546 175.900 0.076 0.000 0.973 245 Y CA -1.214 56.970 58.100 0.141 0.000 1.064 245 Y CB 1.156 39.636 38.460 0.033 0.000 1.207 245 Y HN 0.217 nan 8.280 nan 0.000 0.452 246 K N 2.140 122.652 120.400 0.187 0.000 2.240 246 K HA 0.740 5.060 4.320 0.000 0.000 0.237 246 K C 0.095 176.441 176.600 -0.423 0.000 1.027 246 K CA -0.297 55.927 56.287 -0.105 0.000 0.937 246 K CB 1.034 33.520 32.500 -0.023 0.000 1.171 246 K HN 1.163 nan 8.250 nan 0.000 0.479 247 G N 0.682 109.070 108.800 -0.687 0.000 2.698 247 G HA2 -0.203 3.757 3.960 0.000 0.000 0.225 247 G HA3 -0.203 3.757 3.960 0.000 0.000 0.225 247 G C -1.282 173.479 174.900 -0.232 0.000 1.345 247 G CA -0.289 44.320 45.100 -0.819 0.000 0.871 247 G HN 0.662 nan 8.290 nan 0.000 0.540 248 D N 0.993 121.306 120.400 -0.144 0.000 2.552 248 D HA 0.492 5.132 4.640 0.000 0.000 0.285 248 D C -1.886 174.401 176.300 -0.022 0.000 1.206 248 D CA -0.939 53.046 54.000 -0.024 0.000 0.826 248 D CB 0.870 41.666 40.800 -0.006 0.000 1.179 248 D HN 0.384 nan 8.370 nan 0.000 0.508 249 P HA 0.157 nan 4.420 nan 0.000 0.268 249 P C 0.540 177.817 177.300 -0.038 0.000 1.205 249 P CA 0.144 63.201 63.100 -0.071 0.000 0.771 249 P CB 0.996 32.589 31.700 -0.179 0.000 0.858 250 Q N 0.836 120.618 119.800 -0.030 0.000 2.424 250 Q HA 0.026 4.366 4.340 0.000 0.000 0.204 250 Q C 0.470 176.457 176.000 -0.023 0.000 0.933 250 Q CA 0.998 56.791 55.803 -0.016 0.000 0.929 250 Q CB -0.086 28.648 28.738 -0.007 0.000 1.037 250 Q HN 0.582 nan 8.270 nan 0.000 0.511 251 D N -0.627 119.748 120.400 -0.043 0.000 2.620 251 D HA 0.503 5.143 4.640 0.000 0.000 0.252 251 D C -1.470 174.784 176.300 -0.076 0.000 1.207 251 D CA -0.609 53.365 54.000 -0.044 0.000 0.884 251 D CB 0.878 41.657 40.800 -0.036 0.000 1.262 251 D HN 0.323 nan 8.370 nan 0.000 0.552 252 I N 2.957 123.491 120.570 -0.061 0.000 2.478 252 I HA 0.256 4.426 4.170 0.000 0.000 0.287 252 I C -0.560 175.532 176.117 -0.041 0.000 1.042 252 I CA -0.758 60.494 61.300 -0.080 0.000 1.067 252 I CB 1.989 39.955 38.000 -0.057 0.000 1.233 252 I HN 0.065 nan 8.210 nan 0.000 0.431 253 Q N 6.282 126.055 119.800 -0.045 0.000 2.309 253 Q HA 0.528 4.868 4.340 0.000 0.000 0.270 253 Q C -1.123 174.870 176.000 -0.010 0.000 1.023 253 Q CA -0.609 55.182 55.803 -0.021 0.000 0.758 253 Q CB 2.909 31.635 28.738 -0.021 0.000 1.247 253 Q HN 0.566 nan 8.270 nan 0.000 0.455 254 K N 1.323 121.727 120.400 0.005 0.000 2.267 254 K HA 0.696 5.016 4.320 0.000 0.000 0.246 254 K C -0.510 176.097 176.600 0.013 0.000 0.954 254 K CA -0.965 55.332 56.287 0.016 0.000 0.824 254 K CB 1.696 34.216 32.500 0.033 0.000 1.167 254 K HN 0.160 nan 8.250 nan 0.000 0.431 255 K N 1.398 121.807 120.400 0.014 0.000 2.651 255 K HA 0.337 4.657 4.320 0.000 0.000 0.259 255 K C -1.857 174.750 176.600 0.012 0.000 1.017 255 K CA -0.406 55.887 56.287 0.010 0.000 0.897 255 K CB 1.209 33.713 32.500 0.007 0.000 1.262 255 K HN 0.414 nan 8.250 nan 0.000 0.460 259 S N -0.090 115.611 115.700 0.001 0.000 2.556 259 S HA 0.351 4.821 4.470 0.000 0.000 0.216 259 S C 1.314 175.915 174.600 0.002 0.000 0.970 259 S CA 0.413 58.614 58.200 0.001 0.000 0.912 259 S CB 0.105 63.305 63.200 0.000 0.000 0.790 259 S HN 1.048 nan 8.310 nan 0.000 0.504 260 G N 2.460 111.261 108.800 0.003 0.000 2.750 260 G HA2 0.352 4.312 3.960 0.000 0.000 0.250 260 G HA3 0.352 4.312 3.960 0.000 0.000 0.250 260 G C -0.332 174.573 174.900 0.008 0.000 1.230 260 G CA -0.216 44.887 45.100 0.004 0.000 0.883 260 G HN 0.448 nan 8.290 nan 0.000 0.573 261 K N -1.132 119.275 120.400 0.011 0.000 2.523 261 K HA 0.654 4.974 4.320 0.000 0.000 0.257 261 K C -1.044 175.574 176.600 0.030 0.000 0.932 261 K CA -0.920 55.377 56.287 0.017 0.000 0.812 261 K CB 1.517 34.023 32.500 0.009 0.000 1.326 261 K HN 0.577 nan 8.250 nan 0.000 0.433 262 I N 2.018 122.617 120.570 0.048 0.000 2.411 262 I HA 0.427 4.597 4.170 0.000 0.000 0.284 262 I C -0.395 175.780 176.117 0.097 0.000 1.012 262 I CA -0.513 60.843 61.300 0.093 0.000 1.119 262 I CB 1.666 39.734 38.000 0.112 0.000 1.261 262 I HN 0.751 nan 8.210 nan 0.000 0.448 263 E N 5.061 125.280 120.200 0.032 0.000 2.343 263 E HA 0.408 4.758 4.350 0.000 0.000 0.270 263 E C -1.067 175.201 176.600 -0.553 0.000 0.895 263 E CA -1.178 55.144 56.400 -0.130 0.000 0.767 263 E CB 3.105 32.746 29.700 -0.098 0.000 1.248 263 E HN 0.339 nan 8.360 nan 0.000 0.440 264 K N 1.887 121.864 120.400 -0.706 0.000 2.201 264 K HA 0.391 4.711 4.320 0.000 0.000 0.278 264 K C -0.587 175.744 176.600 -0.448 0.000 1.027 264 K CA -0.491 55.180 56.287 -1.025 0.000 0.909 264 K CB 0.864 32.972 32.500 -0.654 0.000 1.062 264 K HN 0.377 nan 8.250 nan 0.000 0.465 265 V N 0.055 119.751 119.914 -0.363 0.000 3.046 265 V HA 0.608 4.728 4.120 0.000 0.000 0.316 265 V C -0.584 175.394 176.094 -0.194 0.000 1.104 265 V CA -0.922 61.254 62.300 -0.206 0.000 1.006 265 V CB 1.653 33.392 31.823 -0.141 0.000 1.058 265 V HN 0.887 nan 8.190 nan 0.000 0.440 266 E N 0.000 120.106 120.200 -0.156 0.000 2.725 266 E HA 0.000 4.350 4.350 0.000 0.000 0.291 266 E CA 0.000 56.326 56.400 -0.123 0.000 0.976 266 E CB 0.000 29.652 29.700 -0.081 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440