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 2gyc_1_A DATA FIRST_RESID 38 DATA SEQUENCE KSGGRNNNGR ITTRHIGGGH KQAYRIVDFK RNKDGIPAVV ERLEYDPNRS DATA SEQUENCE ANIALVLYKD GERRYILAPK GLKAGDQIQS GVDAAIKPGN TLPMRNIPVG DATA SEQUENCE STVHNVEMKP GKGGQLARSA GTYVQIVARD GAYVTLRLRS GEMRKVEADC DATA SEQUENCE RATLGEVGNA EHMLRVLGKA GAARWRGVRP TVRGTAMNPV DHPHGGGEGR DATA SEQUENCE NFGKHPVTPW GVQTKGKKTR SNKRTDK 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 38 K HA 0.000 nan 4.320 nan 0.000 0.191 38 K C 0.000 176.582 176.600 -0.030 0.000 0.988 38 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 38 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 39 S N -0.914 114.759 115.700 -0.045 0.000 2.446 39 S HA 0.043 4.513 4.470 -0.000 0.000 0.225 39 S C 1.832 176.376 174.600 -0.094 0.000 1.016 39 S CA 0.764 58.924 58.200 -0.067 0.000 0.943 39 S CB -0.335 62.819 63.200 -0.077 0.000 0.786 39 S HN 0.776 nan 8.310 nan 0.000 0.508 40 G N 0.967 109.722 108.800 -0.076 0.000 2.653 40 G HA2 0.257 4.217 3.960 -0.000 0.000 0.212 40 G HA3 0.257 4.217 3.960 -0.000 0.000 0.212 40 G C 0.949 175.818 174.900 -0.051 0.000 1.138 40 G CA 0.454 45.506 45.100 -0.080 0.000 0.782 40 G HN 0.675 nan 8.290 nan 0.000 0.535 41 G N -0.957 107.825 108.800 -0.031 0.000 3.377 41 G HA2 0.353 4.313 3.960 -0.000 0.000 0.257 41 G HA3 0.353 4.313 3.960 -0.000 0.000 0.257 41 G C 1.251 176.169 174.900 0.032 0.000 1.038 41 G CA -0.261 44.846 45.100 0.010 0.000 0.809 41 G HN 0.390 nan 8.290 nan 0.000 0.526 42 R N -0.878 119.625 120.500 0.004 0.000 2.716 42 R HA 0.171 4.511 4.340 -0.000 0.000 0.186 42 R C -0.360 175.966 176.300 0.044 0.000 0.830 42 R CA 0.429 56.556 56.100 0.044 0.000 1.059 42 R CB 0.511 30.818 30.300 0.012 0.000 1.531 42 R HN 0.422 nan 8.270 nan 0.000 0.633 43 N N 0.410 119.021 118.700 -0.149 0.000 2.494 43 N HA 0.103 4.843 4.740 -0.000 0.000 0.270 43 N C -1.674 173.543 175.510 -0.488 0.000 1.285 43 N CA -0.975 51.915 53.050 -0.267 0.000 0.812 43 N CB 0.418 38.860 38.487 -0.075 0.000 1.557 43 N HN 0.072 nan 8.380 nan 0.000 0.487 44 N N 0.264 118.664 118.700 -0.499 0.000 2.597 44 N HA -0.293 4.447 4.740 -0.000 0.000 0.306 44 N C -0.728 174.612 175.510 -0.284 0.000 1.337 44 N CA 0.960 53.826 53.050 -0.308 0.000 0.850 44 N CB -0.345 38.062 38.487 -0.134 0.000 1.032 44 N HN 0.911 nan 8.380 nan 0.000 0.511 45 N N 0.777 119.348 118.700 -0.214 0.000 2.885 45 N HA 0.296 5.036 4.740 -0.000 0.000 0.219 45 N C 0.883 176.363 175.510 -0.050 0.000 1.652 45 N CA 0.258 53.233 53.050 -0.125 0.000 1.229 45 N CB -0.365 38.040 38.487 -0.137 0.000 2.488 45 N HN 0.471 nan 8.380 nan 0.000 0.659 46 G N 0.767 109.557 108.800 -0.017 0.000 2.664 46 G HA2 0.083 4.043 3.960 -0.000 0.000 0.216 46 G HA3 0.083 4.043 3.960 -0.000 0.000 0.216 46 G C 0.481 175.404 174.900 0.038 0.000 1.243 46 G CA -0.026 45.076 45.100 0.004 0.000 0.859 46 G HN 0.462 nan 8.290 nan 0.000 0.574 47 R N 1.444 121.983 120.500 0.065 0.000 2.824 47 R HA 0.145 4.485 4.340 -0.000 0.000 0.240 47 R C 0.057 176.436 176.300 0.133 0.000 1.548 47 R CA -0.397 55.749 56.100 0.077 0.000 1.119 47 R CB -0.850 29.491 30.300 0.069 0.000 1.189 47 R HN 0.339 nan 8.270 nan 0.000 0.596 48 I N 0.514 121.144 120.570 0.099 0.000 3.004 48 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 48 I C 0.502 176.644 176.117 0.042 0.000 1.144 48 I CA 0.019 61.390 61.300 0.118 0.000 1.353 48 I CB 1.270 39.311 38.000 0.069 0.000 1.417 48 I HN 0.558 nan 8.210 nan 0.000 0.602 49 T N -0.705 113.862 114.554 0.022 0.000 2.627 49 T HA 0.217 4.567 4.350 -0.000 0.000 0.256 49 T C 0.953 175.640 174.700 -0.022 0.000 1.358 49 T CA 0.019 62.098 62.100 -0.036 0.000 1.104 49 T CB -0.507 68.295 68.868 -0.110 0.000 1.944 49 T HN 0.773 nan 8.240 nan 0.000 0.427 50 T N 0.929 115.452 114.554 -0.051 0.000 2.639 50 T HA -0.097 4.253 4.350 -0.000 0.000 0.261 50 T C 1.982 176.681 174.700 -0.001 0.000 1.053 50 T CA 1.525 63.612 62.100 -0.021 0.000 1.158 50 T CB -0.712 68.138 68.868 -0.030 0.000 0.863 50 T HN 0.841 nan 8.240 nan 0.000 0.413 51 R N 0.733 121.216 120.500 -0.028 0.000 2.189 51 R HA 0.055 4.395 4.340 -0.000 0.000 0.218 51 R C 2.190 178.578 176.300 0.148 0.000 1.074 51 R CA 1.294 57.414 56.100 0.033 0.000 0.991 51 R CB -0.766 29.544 30.300 0.017 0.000 0.883 51 R HN 0.627 nan 8.270 nan 0.000 0.457 52 H N -0.159 118.907 119.070 -0.007 0.000 2.415 52 H HA 0.148 4.704 4.556 -0.000 0.000 0.297 52 H C 0.683 176.002 175.328 -0.015 0.000 1.048 52 H CA -0.434 55.607 56.048 -0.012 0.000 1.365 52 H CB 0.343 30.098 29.762 -0.012 0.000 1.421 52 H HN 0.048 nan 8.280 nan 0.000 0.533 53 I N 2.589 123.229 120.570 0.117 0.000 2.618 53 I HA -0.008 4.162 4.170 -0.000 0.000 0.284 53 I C 1.108 177.244 176.117 0.032 0.000 1.146 53 I CA 0.468 61.802 61.300 0.056 0.000 1.425 53 I CB 0.447 38.473 38.000 0.042 0.000 1.383 53 I HN 0.184 nan 8.210 nan 0.000 0.562 54 G N 5.662 114.466 108.800 0.006 0.000 2.467 54 G HA2 0.153 4.113 3.960 -0.000 0.000 0.243 54 G HA3 0.153 4.113 3.960 -0.000 0.000 0.243 54 G C 0.410 175.289 174.900 -0.034 0.000 1.521 54 G CA -0.032 45.058 45.100 -0.018 0.000 1.055 54 G HN 0.854 nan 8.290 nan 0.000 0.553 55 G N -0.227 108.529 108.800 -0.073 0.000 2.563 55 G HA2 0.384 4.344 3.960 -0.000 0.000 0.295 55 G HA3 0.384 4.344 3.960 -0.000 0.000 0.295 55 G C 1.127 175.965 174.900 -0.103 0.000 0.874 55 G CA 0.539 45.550 45.100 -0.149 0.000 1.642 55 G HN 0.847 nan 8.290 nan 0.000 0.483 56 G N 1.704 110.497 108.800 -0.013 0.000 2.470 56 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.220 56 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.220 56 G C 0.951 175.958 174.900 0.179 0.000 1.121 56 G CA 0.780 45.950 45.100 0.116 0.000 0.766 56 G HN 0.839 nan 8.290 nan 0.000 0.553 57 H N -1.131 117.936 119.070 -0.006 0.000 2.674 57 H HA 0.385 4.940 4.556 -0.000 0.000 0.235 57 H C -0.596 174.729 175.328 -0.005 0.000 1.330 57 H CA -0.725 55.320 56.048 -0.006 0.000 1.052 57 H CB -0.364 29.395 29.762 -0.005 0.000 1.954 57 H HN 0.274 nan 8.280 nan 0.000 0.566 58 K N 1.101 121.453 120.400 -0.080 0.000 2.805 58 K HA 0.216 4.536 4.320 -0.000 0.000 0.276 58 K C -0.860 175.710 176.600 -0.050 0.000 1.209 58 K CA -0.281 55.958 56.287 -0.080 0.000 1.065 58 K CB 0.505 32.916 32.500 -0.148 0.000 1.363 58 K HN 0.259 nan 8.250 nan 0.000 0.546 59 Q N 1.521 121.308 119.800 -0.021 0.000 3.007 59 Q HA 0.396 4.736 4.340 -0.000 0.000 0.321 59 Q C -0.663 175.335 176.000 -0.004 0.000 0.784 59 Q CA -0.196 55.599 55.803 -0.014 0.000 0.990 59 Q CB 1.550 30.282 28.738 -0.010 0.000 1.493 59 Q HN 0.794 nan 8.270 nan 0.000 0.382 60 A N 0.016 122.833 122.820 -0.004 0.000 6.759 60 A HA -0.307 4.013 4.320 -0.000 0.000 0.308 60 A C -0.540 177.048 177.584 0.006 0.000 2.086 60 A CA 0.016 52.054 52.037 0.002 0.000 1.123 60 A CB -0.774 18.229 19.000 0.004 0.000 1.078 60 A HN 0.588 nan 8.150 nan 0.000 0.457 61 Y N 0.679 120.955 120.300 -0.039 0.000 2.887 61 Y HA 0.189 4.739 4.550 -0.000 0.000 0.350 61 Y C 1.299 177.181 175.900 -0.031 0.000 1.294 61 Y CA 2.095 60.164 58.100 -0.051 0.000 1.622 61 Y CB 0.233 38.632 38.460 -0.102 0.000 1.201 61 Y HN 0.680 nan 8.280 nan 0.000 0.546 62 R N 6.836 127.135 120.500 -0.335 0.000 2.352 62 R HA 0.374 4.713 4.340 -0.000 0.000 0.304 62 R C -1.206 174.948 176.300 -0.245 0.000 1.104 62 R CA -0.876 55.107 56.100 -0.195 0.000 0.991 62 R CB 0.059 30.284 30.300 -0.124 0.000 1.140 62 R HN 0.607 nan 8.270 nan 0.000 0.540 63 I N 4.117 124.608 120.570 -0.131 0.000 2.815 63 I HA -0.019 4.151 4.170 -0.000 0.000 0.291 63 I C 0.423 176.503 176.117 -0.062 0.000 1.209 63 I CA 0.647 61.905 61.300 -0.070 0.000 1.431 63 I CB 0.787 38.803 38.000 0.026 0.000 1.351 63 I HN 0.358 nan 8.210 nan 0.000 0.585 64 V N 2.878 122.766 119.914 -0.043 0.000 3.157 64 V HA 0.508 4.628 4.120 -0.000 0.000 0.312 64 V C -1.484 174.614 176.094 0.007 0.000 1.502 64 V CA -0.838 61.448 62.300 -0.023 0.000 0.997 64 V CB 2.057 33.863 31.823 -0.027 0.000 1.053 64 V HN 0.584 nan 8.190 nan 0.000 0.482 65 D N 0.036 120.449 120.400 0.021 0.000 2.696 65 D HA 0.559 5.199 4.640 -0.000 0.000 0.251 65 D C -1.544 174.801 176.300 0.075 0.000 1.188 65 D CA -0.140 53.884 54.000 0.040 0.000 0.876 65 D CB 1.740 42.550 40.800 0.017 0.000 1.334 65 D HN 0.375 nan 8.370 nan 0.000 0.540 66 F N 2.497 122.409 119.950 -0.063 0.000 2.394 66 F HA 0.424 4.951 4.527 -0.000 0.000 0.340 66 F C 0.140 175.914 175.800 -0.042 0.000 1.105 66 F CA -0.524 57.436 58.000 -0.067 0.000 1.124 66 F CB 0.784 39.720 39.000 -0.107 0.000 1.145 66 F HN 0.039 nan 8.300 nan 0.000 0.505 67 K N 6.434 126.326 120.400 -0.846 0.000 2.276 67 K HA 0.408 4.728 4.320 -0.000 0.000 0.285 67 K C -0.541 175.553 176.600 -0.843 0.000 1.062 67 K CA -0.321 55.589 56.287 -0.628 0.000 0.918 67 K CB 0.876 33.214 32.500 -0.270 0.000 1.055 67 K HN 0.745 nan 8.250 nan 0.000 0.477 68 R N 1.459 121.714 120.500 -0.407 0.000 2.905 68 R HA 0.355 4.695 4.340 -0.000 0.000 0.260 68 R C 0.363 176.595 176.300 -0.113 0.000 1.086 68 R CA -0.874 55.100 56.100 -0.209 0.000 0.978 68 R CB 1.127 31.397 30.300 -0.051 0.000 1.215 68 R HN 0.485 nan 8.270 nan 0.000 0.480 69 N N 0.263 118.930 118.700 -0.055 0.000 2.445 69 N HA 0.070 4.810 4.740 -0.000 0.000 0.204 69 N C -0.690 174.813 175.510 -0.012 0.000 1.098 69 N CA 0.492 53.520 53.050 -0.037 0.000 0.859 69 N CB 0.830 39.296 38.487 -0.035 0.000 1.249 69 N HN 0.260 nan 8.380 nan 0.000 0.462 70 K N 1.887 122.289 120.400 0.004 0.000 2.540 70 K HA 0.123 4.443 4.320 -0.000 0.000 0.218 70 K C -0.312 176.302 176.600 0.023 0.000 1.017 70 K CA -0.279 56.015 56.287 0.011 0.000 1.029 70 K CB 2.092 34.598 32.500 0.010 0.000 1.348 70 K HN -0.054 nan 8.250 nan 0.000 0.508 71 D N 3.086 123.500 120.400 0.023 0.000 2.866 71 D HA -0.283 4.357 4.640 -0.000 0.000 0.362 71 D C 1.079 177.397 176.300 0.030 0.000 1.109 71 D CA 2.839 56.857 54.000 0.031 0.000 1.179 71 D CB -0.231 40.581 40.800 0.021 0.000 1.317 71 D HN 0.722 nan 8.370 nan 0.000 0.500 72 G N 0.206 109.016 108.800 0.017 0.000 2.332 72 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.275 72 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.275 72 G C 0.197 175.102 174.900 0.008 0.000 0.825 72 G CA 1.184 46.290 45.100 0.011 0.000 1.070 72 G HN 0.606 nan 8.290 nan 0.000 0.470 73 I N -1.676 118.895 120.570 0.002 0.000 2.639 73 I HA 0.138 4.308 4.170 -0.000 0.000 0.293 73 I C -2.556 173.527 176.117 -0.056 0.000 1.762 73 I CA -1.747 59.541 61.300 -0.020 0.000 0.993 73 I CB 2.136 40.132 38.000 -0.006 0.000 1.518 73 I HN -0.019 nan 8.210 nan 0.000 0.517 74 P HA 0.716 nan 4.420 nan 0.000 0.341 74 P C -1.530 175.568 177.300 -0.335 0.000 1.332 74 P CA -0.349 62.658 63.100 -0.155 0.000 0.769 74 P CB 0.703 32.336 31.700 -0.113 0.000 1.726 75 A N -1.803 120.819 122.820 -0.330 0.000 2.571 75 A HA 0.555 4.874 4.320 -0.000 0.000 0.296 75 A C -1.534 175.915 177.584 -0.224 0.000 1.005 75 A CA -0.384 51.366 52.037 -0.478 0.000 0.682 75 A CB 0.446 18.927 19.000 -0.866 0.000 1.292 75 A HN 0.365 nan 8.150 nan 0.000 0.420 76 V N -0.428 119.390 119.914 -0.161 0.000 2.709 76 V HA 0.841 4.961 4.120 -0.000 0.000 0.308 76 V C -0.022 176.040 176.094 -0.053 0.000 1.062 76 V CA -0.887 61.362 62.300 -0.085 0.000 0.901 76 V CB 1.098 32.879 31.823 -0.070 0.000 1.003 76 V HN 1.204 nan 8.190 nan 0.000 0.425 77 V N 2.946 122.838 119.914 -0.037 0.000 3.096 77 V HA 0.263 4.383 4.120 -0.000 0.000 0.306 77 V C 1.239 177.308 176.094 -0.042 0.000 1.088 77 V CA 0.723 63.003 62.300 -0.033 0.000 1.129 77 V CB 1.165 32.976 31.823 -0.020 0.000 1.014 77 V HN 1.193 nan 8.190 nan 0.000 0.486 78 E N 1.783 121.948 120.200 -0.058 0.000 2.306 78 E HA 0.248 4.598 4.350 -0.000 0.000 0.201 78 E C 0.718 177.296 176.600 -0.037 0.000 0.874 78 E CA 0.282 56.649 56.400 -0.054 0.000 0.972 78 E CB 0.534 30.186 29.700 -0.081 0.000 0.957 78 E HN 0.635 nan 8.360 nan 0.000 0.492 79 R N -0.460 120.019 120.500 -0.036 0.000 2.712 79 R HA 0.327 4.667 4.340 -0.000 0.000 0.272 79 R C -2.009 174.304 176.300 0.023 0.000 1.032 79 R CA -0.762 55.338 56.100 0.000 0.000 0.874 79 R CB 0.773 31.081 30.300 0.014 0.000 1.256 79 R HN 0.145 nan 8.270 nan 0.000 0.468 80 L N 2.686 123.932 121.223 0.037 0.000 2.313 80 L HA 0.553 4.893 4.340 -0.000 0.000 0.283 80 L C -0.821 176.086 176.870 0.063 0.000 1.013 80 L CA 0.065 54.922 54.840 0.028 0.000 0.816 80 L CB 1.477 43.529 42.059 -0.012 0.000 1.236 80 L HN 0.848 nan 8.230 nan 0.000 0.419 81 E N 3.239 123.470 120.200 0.052 0.000 2.449 81 E HA 0.478 4.828 4.350 -0.000 0.000 0.254 81 E C -1.617 174.985 176.600 0.004 0.000 0.907 81 E CA -0.663 55.811 56.400 0.123 0.000 0.840 81 E CB 1.830 31.591 29.700 0.103 0.000 1.459 81 E HN 0.402 nan 8.360 nan 0.000 0.407 82 Y N 0.063 120.334 120.300 -0.049 0.000 2.621 82 Y HA 0.328 4.878 4.550 -0.000 0.000 0.334 82 Y C -0.458 175.388 175.900 -0.091 0.000 1.074 82 Y CA -0.964 57.105 58.100 -0.051 0.000 1.149 82 Y CB 1.324 39.765 38.460 -0.030 0.000 1.302 82 Y HN 0.433 nan 8.280 nan 0.000 0.501 83 D N 0.107 120.560 120.400 0.087 0.000 2.192 83 D HA 0.405 5.045 4.640 -0.000 0.000 0.246 83 D C -2.226 174.100 176.300 0.042 0.000 1.042 83 D CA -2.258 51.751 54.000 0.015 0.000 0.847 83 D CB 2.066 42.869 40.800 0.004 0.000 1.186 83 D HN 0.128 nan 8.370 nan 0.000 0.461 84 P HA 0.040 nan 4.420 nan 0.000 0.225 84 P C -0.040 177.277 177.300 0.030 0.000 1.156 84 P CA 0.621 63.733 63.100 0.020 0.000 0.787 84 P CB 0.123 31.828 31.700 0.009 0.000 0.802 85 N N -1.653 117.069 118.700 0.036 0.000 2.433 85 N HA 0.142 4.881 4.740 -0.000 0.000 0.270 85 N C 0.739 176.277 175.510 0.046 0.000 1.354 85 N CA -0.156 52.918 53.050 0.040 0.000 0.889 85 N CB 0.482 38.994 38.487 0.041 0.000 1.285 85 N HN 0.076 nan 8.380 nan 0.000 0.503 86 R N -0.660 119.871 120.500 0.050 0.000 2.357 86 R HA -0.022 4.318 4.340 -0.000 0.000 0.094 86 R C -0.903 175.434 176.300 0.063 0.000 0.858 86 R CA 0.729 56.861 56.100 0.054 0.000 2.620 86 R CB -0.300 30.030 30.300 0.051 0.000 1.431 86 R HN 0.044 nan 8.270 nan 0.000 0.514 87 S N -0.019 115.729 115.700 0.080 0.000 3.681 87 S HA -0.091 4.379 4.470 -0.000 0.000 0.473 87 S C -0.856 173.814 174.600 0.118 0.000 0.830 87 S CA 0.593 58.876 58.200 0.138 0.000 1.355 87 S CB -1.296 61.977 63.200 0.120 0.000 0.892 87 S HN 0.666 nan 8.310 nan 0.000 0.649 88 A N 3.765 126.607 122.820 0.038 0.000 2.547 88 A HA 0.653 4.973 4.320 -0.000 0.000 0.297 88 A C -0.046 177.387 177.584 -0.252 0.000 1.056 88 A CA -0.312 51.677 52.037 -0.080 0.000 0.688 88 A CB 0.790 19.773 19.000 -0.028 0.000 1.282 88 A HN 1.126 nan 8.150 nan 0.000 0.400 89 N N 1.559 120.026 118.700 -0.389 0.000 2.294 89 N HA 0.131 4.871 4.740 -0.000 0.000 0.248 89 N C -0.117 175.270 175.510 -0.204 0.000 1.242 89 N CA 0.947 53.741 53.050 -0.427 0.000 0.848 89 N CB 0.429 38.740 38.487 -0.293 0.000 1.084 89 N HN 1.038 nan 8.380 nan 0.000 0.457 90 I N -3.331 117.146 120.570 -0.154 0.000 2.499 90 I HA 0.695 4.865 4.170 -0.000 0.000 0.288 90 I C -0.441 175.714 176.117 0.064 0.000 1.048 90 I CA -1.282 60.000 61.300 -0.029 0.000 1.062 90 I CB 1.915 39.874 38.000 -0.068 0.000 1.238 90 I HN 0.617 nan 8.210 nan 0.000 0.426 91 A N 6.465 129.341 122.820 0.093 0.000 2.286 91 A HA 0.749 5.068 4.320 -0.000 0.000 0.286 91 A C -0.668 176.973 177.584 0.095 0.000 1.097 91 A CA -0.683 51.402 52.037 0.079 0.000 0.821 91 A CB 1.297 20.326 19.000 0.049 0.000 1.076 91 A HN 0.901 nan 8.150 nan 0.000 0.490 92 L N 3.136 124.328 121.223 -0.052 0.000 2.433 92 L HA 0.394 4.734 4.340 -0.000 0.000 0.256 92 L C 0.032 176.825 176.870 -0.129 0.000 1.063 92 L CA -0.921 53.752 54.840 -0.279 0.000 0.922 92 L CB 0.614 42.376 42.059 -0.495 0.000 1.238 92 L HN 0.780 nan 8.230 nan 0.000 0.466 93 V N 1.718 121.623 119.914 -0.016 0.000 3.996 93 V HA 0.015 4.135 4.120 -0.000 0.000 0.296 93 V C 0.204 176.324 176.094 0.044 0.000 1.074 93 V CA -0.306 62.032 62.300 0.063 0.000 1.132 93 V CB 0.526 32.517 31.823 0.280 0.000 1.161 93 V HN 0.687 nan 8.190 nan 0.000 0.475 94 L N 1.302 122.548 121.223 0.038 0.000 2.574 94 L HA 0.452 4.792 4.340 -0.000 0.000 0.258 94 L C -0.817 176.064 176.870 0.018 0.000 1.520 94 L CA -0.401 54.452 54.840 0.021 0.000 0.775 94 L CB -0.021 42.018 42.059 -0.033 0.000 1.028 94 L HN 0.833 nan 8.230 nan 0.000 0.516 95 Y N 0.904 121.185 120.300 -0.032 0.000 2.426 95 Y HA 0.087 4.637 4.550 -0.000 0.000 0.344 95 Y C 1.594 177.481 175.900 -0.022 0.000 1.256 95 Y CA 0.362 58.450 58.100 -0.019 0.000 1.451 95 Y CB 0.728 39.178 38.460 -0.017 0.000 1.342 95 Y HN 0.338 nan 8.280 nan 0.000 0.600 96 K N 0.587 121.064 120.400 0.127 0.000 3.054 96 K HA -0.034 4.286 4.320 -0.000 0.000 0.348 96 K C 1.043 177.680 176.600 0.062 0.000 1.024 96 K CA 0.206 56.533 56.287 0.067 0.000 1.316 96 K CB -0.451 32.076 32.500 0.045 0.000 1.328 96 K HN 0.866 nan 8.250 nan 0.000 0.534 97 D N 0.271 120.698 120.400 0.044 0.000 3.452 97 D HA -0.309 4.331 4.640 -0.000 0.000 0.542 97 D C 0.820 177.127 176.300 0.012 0.000 0.583 97 D CA 2.240 56.257 54.000 0.028 0.000 1.188 97 D CB -1.285 39.536 40.800 0.035 0.000 0.258 97 D HN 0.559 nan 8.370 nan 0.000 0.209 98 G N -1.333 107.463 108.800 -0.006 0.000 3.019 98 G HA2 0.557 4.517 3.960 -0.000 0.000 0.152 98 G HA3 0.557 4.517 3.960 -0.000 0.000 0.152 98 G C -0.325 174.535 174.900 -0.067 0.000 1.320 98 G CA 0.929 46.009 45.100 -0.033 0.000 1.013 98 G HN 0.795 nan 8.290 nan 0.000 0.593 99 E N -2.004 118.121 120.200 -0.124 0.000 3.039 99 E HA -0.042 4.308 4.350 -0.000 0.000 0.242 99 E C -0.104 176.417 176.600 -0.132 0.000 1.271 99 E CA 0.827 57.107 56.400 -0.201 0.000 1.756 99 E CB -0.737 28.814 29.700 -0.248 0.000 2.024 99 E HN 1.382 nan 8.360 nan 0.000 0.580 100 R N 0.959 121.383 120.500 -0.126 0.000 7.779 100 R HA 0.221 4.561 4.340 -0.000 0.000 0.256 100 R C -1.218 175.079 176.300 -0.006 0.000 0.795 100 R CA 1.191 57.259 56.100 -0.054 0.000 1.915 100 R CB -0.707 29.579 30.300 -0.023 0.000 1.242 100 R HN 0.773 nan 8.270 nan 0.000 0.926 101 R N 2.122 122.641 120.500 0.032 0.000 3.574 101 R HA 0.468 4.807 4.340 -0.000 0.000 0.259 101 R C -1.307 175.118 176.300 0.209 0.000 0.963 101 R CA -0.719 55.523 56.100 0.236 0.000 0.804 101 R CB 0.869 31.254 30.300 0.142 0.000 1.680 101 R HN 0.301 nan 8.270 nan 0.000 0.407 102 Y N 0.323 120.777 120.300 0.257 0.000 2.504 102 Y HA 0.581 5.131 4.550 -0.000 0.000 0.344 102 Y C -0.549 175.466 175.900 0.191 0.000 1.023 102 Y CA -0.636 57.570 58.100 0.177 0.000 1.020 102 Y CB 1.743 40.237 38.460 0.057 0.000 1.282 102 Y HN 0.263 nan 8.280 nan 0.000 0.454 103 I N 3.437 124.163 120.570 0.259 0.000 2.569 103 I HA 0.232 4.401 4.170 -0.000 0.000 0.296 103 I C -0.588 175.616 176.117 0.146 0.000 1.028 103 I CA -1.263 60.151 61.300 0.190 0.000 1.082 103 I CB 1.740 39.841 38.000 0.169 0.000 1.264 103 I HN 0.408 nan 8.210 nan 0.000 0.429 104 L N 4.935 126.227 121.223 0.114 0.000 2.769 104 L HA -0.095 4.245 4.340 -0.000 0.000 0.293 104 L C 0.057 176.960 176.870 0.055 0.000 1.224 104 L CA 0.796 55.679 54.840 0.073 0.000 0.906 104 L CB -0.070 42.017 42.059 0.046 0.000 1.193 104 L HN 0.810 nan 8.230 nan 0.000 0.488 105 A N 7.767 130.607 122.820 0.034 0.000 2.360 105 A HA 0.660 4.980 4.320 -0.000 0.000 0.309 105 A C -2.179 175.404 177.584 -0.003 0.000 1.311 105 A CA -1.310 50.736 52.037 0.014 0.000 0.805 105 A CB 0.792 19.794 19.000 0.003 0.000 1.144 105 A HN 0.655 nan 8.150 nan 0.000 0.486 106 P HA 0.050 nan 4.420 nan 0.000 0.330 106 P C -0.114 177.180 177.300 -0.010 0.000 1.436 106 P CA 0.069 63.169 63.100 0.000 0.000 0.845 106 P CB 0.363 32.066 31.700 0.006 0.000 2.027 107 K N -0.337 120.060 120.400 -0.005 0.000 2.414 107 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 107 K C 0.073 176.669 176.600 -0.005 0.000 1.037 107 K CA 0.051 56.333 56.287 -0.008 0.000 0.980 107 K CB -0.536 31.962 32.500 -0.003 0.000 1.280 107 K HN 0.645 nan 8.250 nan 0.000 0.451 108 G N 3.211 112.006 108.800 -0.008 0.000 2.901 108 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.194 108 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.194 108 G C -0.420 174.476 174.900 -0.006 0.000 1.020 108 G CA -0.653 44.444 45.100 -0.005 0.000 0.787 108 G HN 0.403 nan 8.290 nan 0.000 0.477 109 L N 2.580 123.799 121.223 -0.007 0.000 2.485 109 L HA 0.421 4.761 4.340 -0.000 0.000 0.279 109 L C 0.446 177.311 176.870 -0.009 0.000 1.124 109 L CA 0.572 55.408 54.840 -0.006 0.000 0.888 109 L CB 0.353 42.411 42.059 -0.001 0.000 1.217 109 L HN 0.157 nan 8.230 nan 0.000 0.464 110 K N 2.110 122.505 120.400 -0.009 0.000 2.380 110 K HA 0.657 4.976 4.320 -0.000 0.000 0.243 110 K C -0.316 176.278 176.600 -0.010 0.000 1.071 110 K CA -0.821 55.461 56.287 -0.008 0.000 0.942 110 K CB 1.065 33.562 32.500 -0.005 0.000 1.324 110 K HN 0.436 nan 8.250 nan 0.000 0.517 111 A N 0.048 122.862 122.820 -0.009 0.000 2.347 111 A HA 0.515 4.835 4.320 -0.000 0.000 0.287 111 A C 0.849 178.424 177.584 -0.015 0.000 1.199 111 A CA 0.875 52.904 52.037 -0.013 0.000 0.851 111 A CB -0.605 18.389 19.000 -0.010 0.000 1.118 111 A HN 0.775 nan 8.150 nan 0.000 0.525 112 G N 2.929 111.716 108.800 -0.021 0.000 3.180 112 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.197 112 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.197 112 G C 0.086 174.971 174.900 -0.026 0.000 1.149 112 G CA 0.228 45.315 45.100 -0.022 0.000 0.847 112 G HN 1.102 nan 8.290 nan 0.000 0.469 113 D N 1.430 121.816 120.400 -0.023 0.000 2.346 113 D HA 0.428 5.068 4.640 -0.000 0.000 0.236 113 D C 0.488 176.767 176.300 -0.036 0.000 1.259 113 D CA 0.594 54.579 54.000 -0.025 0.000 0.898 113 D CB 0.136 40.925 40.800 -0.019 0.000 1.178 113 D HN 0.833 nan 8.370 nan 0.000 0.457 114 Q N -0.222 119.554 119.800 -0.040 0.000 2.340 114 Q HA 0.489 4.828 4.340 -0.000 0.000 0.268 114 Q C -0.849 175.119 176.000 -0.053 0.000 1.031 114 Q CA -1.155 54.613 55.803 -0.059 0.000 0.804 114 Q CB 1.945 30.644 28.738 -0.065 0.000 1.286 114 Q HN 0.643 nan 8.270 nan 0.000 0.448 115 I N -0.416 120.115 120.570 -0.066 0.000 2.406 115 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 115 I C -0.801 175.278 176.117 -0.063 0.000 0.999 115 I CA -0.951 60.323 61.300 -0.043 0.000 1.124 115 I CB 1.504 39.497 38.000 -0.011 0.000 1.289 115 I HN 0.812 nan 8.210 nan 0.000 0.441 116 Q N 3.547 123.325 119.800 -0.036 0.000 2.193 116 Q HA 0.713 5.053 4.340 -0.000 0.000 0.246 116 Q C -0.727 175.284 176.000 0.018 0.000 0.959 116 Q CA -0.864 54.922 55.803 -0.029 0.000 0.904 116 Q CB 2.039 30.764 28.738 -0.022 0.000 1.238 116 Q HN 0.767 nan 8.270 nan 0.000 0.469 117 S N -0.439 115.288 115.700 0.045 0.000 2.572 117 S HA 0.837 5.307 4.470 -0.000 0.000 0.274 117 S C -0.552 174.087 174.600 0.065 0.000 1.150 117 S CA -0.176 58.069 58.200 0.075 0.000 0.944 117 S CB 1.835 65.119 63.200 0.139 0.000 1.071 117 S HN 0.967 nan 8.310 nan 0.000 0.479 118 G N 0.708 109.535 108.800 0.045 0.000 2.334 118 G HA2 0.129 4.089 3.960 -0.000 0.000 0.249 118 G HA3 0.129 4.089 3.960 -0.000 0.000 0.249 118 G C 0.379 175.291 174.900 0.020 0.000 1.327 118 G CA 0.064 45.184 45.100 0.033 0.000 0.979 118 G HN 1.287 nan 8.290 nan 0.000 0.471 119 V N -3.046 116.877 119.914 0.014 0.000 2.599 119 V HA 0.297 4.417 4.120 -0.000 0.000 0.245 119 V C 0.585 176.683 176.094 0.007 0.000 1.046 119 V CA 2.048 64.353 62.300 0.009 0.000 1.065 119 V CB -0.095 31.731 31.823 0.005 0.000 0.703 119 V HN 0.431 nan 8.190 nan 0.000 0.464 120 D N 1.374 121.779 120.400 0.008 0.000 2.772 120 D HA 0.693 5.333 4.640 -0.000 0.000 0.273 120 D C 0.545 176.848 176.300 0.004 0.000 1.233 120 D CA 0.739 54.742 54.000 0.005 0.000 0.984 120 D CB 1.410 42.212 40.800 0.003 0.000 1.000 120 D HN 0.569 nan 8.370 nan 0.000 0.514 121 A N 0.429 123.253 122.820 0.005 0.000 2.611 121 A HA 0.879 5.199 4.320 -0.000 0.000 0.208 121 A C -0.302 177.283 177.584 0.002 0.000 1.958 121 A CA 0.080 52.119 52.037 0.004 0.000 1.718 121 A CB 0.614 19.620 19.000 0.009 0.000 1.357 121 A HN 0.346 nan 8.150 nan 0.000 0.428 122 A N -0.413 122.419 122.820 0.019 0.000 2.582 122 A HA 0.516 4.836 4.320 -0.000 0.000 0.297 122 A C -0.694 176.899 177.584 0.014 0.000 1.059 122 A CA -0.287 51.758 52.037 0.013 0.000 0.705 122 A CB 0.536 19.542 19.000 0.010 0.000 1.279 122 A HN 1.337 nan 8.150 nan 0.000 0.404 123 I N 0.197 120.774 120.570 0.011 0.000 2.366 123 I HA 0.437 4.607 4.170 -0.000 0.000 0.302 123 I C -0.079 176.043 176.117 0.008 0.000 1.194 123 I CA 0.507 61.813 61.300 0.010 0.000 1.667 123 I CB -1.242 36.762 38.000 0.007 0.000 1.501 123 I HN 0.608 nan 8.210 nan 0.000 0.776 124 K N 6.462 126.869 120.400 0.010 0.000 2.464 124 K HA 0.590 4.910 4.320 -0.000 0.000 0.253 124 K C -2.856 173.752 176.600 0.013 0.000 0.933 124 K CA -1.795 54.498 56.287 0.009 0.000 0.801 124 K CB 2.720 35.225 32.500 0.008 0.000 1.271 124 K HN 0.007 nan 8.250 nan 0.000 0.430 125 P HA 0.034 nan 4.420 nan 0.000 0.245 125 P C -0.152 177.159 177.300 0.020 0.000 1.347 125 P CA 0.842 63.955 63.100 0.020 0.000 1.314 125 P CB 0.097 31.808 31.700 0.020 0.000 1.679 126 G N 1.833 110.643 108.800 0.017 0.000 3.758 126 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.206 126 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.206 126 G C 0.113 175.027 174.900 0.025 0.000 0.946 126 G CA -0.427 44.684 45.100 0.019 0.000 0.885 126 G HN 0.334 nan 8.290 nan 0.000 0.392 127 N N 1.766 120.481 118.700 0.025 0.000 2.515 127 N HA 0.488 5.228 4.740 -0.000 0.000 0.279 127 N C -0.146 175.383 175.510 0.033 0.000 1.164 127 N CA 0.761 53.831 53.050 0.034 0.000 0.982 127 N CB 1.465 39.970 38.487 0.030 0.000 1.170 127 N HN 0.434 nan 8.380 nan 0.000 0.474 128 T N -0.522 114.060 114.554 0.046 0.000 2.794 128 T HA 0.626 4.976 4.350 -0.000 0.000 0.280 128 T C -0.242 174.484 174.700 0.043 0.000 0.987 128 T CA -0.772 61.353 62.100 0.041 0.000 0.993 128 T CB 0.697 69.596 68.868 0.051 0.000 0.939 128 T HN 0.110 nan 8.240 nan 0.000 0.449 129 L N 2.429 123.670 121.223 0.030 0.000 2.277 129 L HA 0.716 5.056 4.340 -0.000 0.000 0.254 129 L C -2.538 174.342 176.870 0.017 0.000 1.044 129 L CA -2.582 52.274 54.840 0.026 0.000 0.842 129 L CB 1.181 43.253 42.059 0.021 0.000 1.422 129 L HN 0.470 nan 8.230 nan 0.000 0.422 130 P HA 0.323 nan 4.420 nan 0.000 0.276 130 P C 0.767 178.070 177.300 0.004 0.000 1.252 130 P CA -0.531 62.570 63.100 0.002 0.000 0.802 130 P CB 0.972 32.670 31.700 -0.003 0.000 1.035 131 M N 1.112 120.714 119.600 0.002 0.000 2.099 131 M HA -0.112 4.367 4.480 -0.000 0.000 0.262 131 M C 1.379 177.683 176.300 0.007 0.000 1.067 131 M CA 1.618 56.923 55.300 0.009 0.000 1.124 131 M CB -0.053 32.554 32.600 0.011 0.000 1.353 131 M HN 0.039 nan 8.290 nan 0.000 0.410 132 R N 1.261 121.761 120.500 0.001 0.000 4.160 132 R HA 0.042 4.382 4.340 -0.000 0.000 0.216 132 R C -0.635 175.665 176.300 -0.000 0.000 2.009 132 R CA 0.487 56.586 56.100 -0.002 0.000 1.664 132 R CB -0.958 29.338 30.300 -0.007 0.000 1.216 132 R HN 0.543 nan 8.270 nan 0.000 0.648 133 N N -1.156 117.546 118.700 0.004 0.000 3.225 133 N HA 0.185 4.925 4.740 -0.000 0.000 0.250 133 N C -0.616 174.898 175.510 0.007 0.000 0.980 133 N CA -0.294 52.759 53.050 0.005 0.000 1.117 133 N CB 0.117 38.608 38.487 0.007 0.000 1.488 133 N HN -0.040 nan 8.380 nan 0.000 0.833 134 I N 3.851 124.427 120.570 0.011 0.000 2.826 134 I HA 0.012 4.182 4.170 -0.000 0.000 0.295 134 I C -1.556 174.568 176.117 0.012 0.000 1.213 134 I CA -0.905 60.403 61.300 0.013 0.000 1.436 134 I CB -0.643 37.368 38.000 0.018 0.000 1.348 134 I HN 0.146 nan 8.210 nan 0.000 0.570 135 P HA 0.080 nan 4.420 nan 0.000 0.293 135 P C -0.604 176.703 177.300 0.012 0.000 1.285 135 P CA -0.267 62.838 63.100 0.008 0.000 0.775 135 P CB 0.429 32.132 31.700 0.005 0.000 1.351 136 V N -1.005 118.916 119.914 0.011 0.000 2.459 136 V HA 0.623 4.743 4.120 -0.000 0.000 0.295 136 V C 0.448 176.552 176.094 0.016 0.000 1.029 136 V CA 0.253 62.563 62.300 0.017 0.000 0.874 136 V CB 0.356 32.188 31.823 0.015 0.000 0.985 136 V HN 0.909 nan 8.190 nan 0.000 0.438 137 G N 3.191 112.005 108.800 0.022 0.000 2.871 137 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.262 137 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.262 137 G C -0.264 174.639 174.900 0.005 0.000 1.126 137 G CA 0.173 45.285 45.100 0.020 0.000 1.130 137 G HN 1.141 nan 8.290 nan 0.000 0.549 138 S N -0.206 115.497 115.700 0.006 0.000 2.603 138 S HA 0.675 5.145 4.470 -0.000 0.000 0.274 138 S C 0.196 174.772 174.600 -0.041 0.000 1.168 138 S CA 0.614 58.797 58.200 -0.028 0.000 0.963 138 S CB 1.582 64.774 63.200 -0.012 0.000 1.078 138 S HN 1.750 nan 8.310 nan 0.000 0.477 139 T N 3.724 118.168 114.554 -0.184 0.000 2.849 139 T HA 0.391 4.740 4.350 -0.000 0.000 0.289 139 T C 0.096 174.775 174.700 -0.034 0.000 1.010 139 T CA 0.805 62.694 62.100 -0.350 0.000 1.161 139 T CB -1.034 67.252 68.868 -0.970 0.000 0.989 139 T HN 1.352 nan 8.240 nan 0.000 0.523 140 V N 3.140 123.152 119.914 0.163 0.000 3.206 140 V HA 0.857 4.977 4.120 -0.000 0.000 0.305 140 V C -0.674 175.697 176.094 0.462 0.000 1.257 140 V CA -0.918 61.585 62.300 0.339 0.000 1.057 140 V CB 1.794 33.732 31.823 0.191 0.000 1.075 140 V HN 1.204 nan 8.190 nan 0.000 0.443 141 H N -0.625 118.498 119.070 0.087 0.000 3.754 141 H HA 0.515 5.071 4.556 -0.000 0.000 0.335 141 H C 0.025 175.381 175.328 0.048 0.000 1.601 141 H CA -0.709 55.383 56.048 0.074 0.000 1.145 141 H CB 0.261 30.073 29.762 0.083 0.000 1.638 141 H HN 0.764 nan 8.280 nan 0.000 0.765 142 N N 1.059 119.828 118.700 0.115 0.000 2.823 142 N HA -0.177 4.563 4.740 -0.000 0.000 0.287 142 N C -0.601 174.921 175.510 0.019 0.000 1.007 142 N CA 0.741 53.805 53.050 0.023 0.000 0.840 142 N CB -0.752 37.707 38.487 -0.047 0.000 0.944 142 N HN 0.640 nan 8.380 nan 0.000 0.590 143 V N -0.977 118.962 119.914 0.041 0.000 2.716 143 V HA 0.600 4.720 4.120 -0.000 0.000 0.304 143 V C 0.402 176.508 176.094 0.020 0.000 1.053 143 V CA -0.788 61.531 62.300 0.033 0.000 0.984 143 V CB 1.832 33.683 31.823 0.046 0.000 1.021 143 V HN 0.330 nan 8.190 nan 0.000 0.467 144 E N 4.041 124.250 120.200 0.014 0.000 2.202 144 E HA 0.307 4.657 4.350 -0.000 0.000 0.272 144 E C 0.294 176.898 176.600 0.007 0.000 0.951 144 E CA -0.918 55.487 56.400 0.008 0.000 0.813 144 E CB 1.906 31.608 29.700 0.002 0.000 1.151 144 E HN 0.745 nan 8.360 nan 0.000 0.398 145 M N 1.813 121.415 119.600 0.004 0.000 2.095 145 M HA 0.027 4.507 4.480 -0.000 0.000 0.257 145 M C 0.405 176.702 176.300 -0.005 0.000 1.089 145 M CA 1.800 57.100 55.300 -0.000 0.000 1.138 145 M CB -0.163 32.437 32.600 0.000 0.000 1.303 145 M HN 0.382 nan 8.290 nan 0.000 0.422 146 K N 1.421 121.817 120.400 -0.008 0.000 2.207 146 K HA 0.352 4.672 4.320 -0.000 0.000 0.255 146 K C -2.413 174.179 176.600 -0.013 0.000 0.941 146 K CA -2.052 54.228 56.287 -0.012 0.000 0.825 146 K CB 1.511 33.999 32.500 -0.020 0.000 1.119 146 K HN 0.051 nan 8.250 nan 0.000 0.430 147 P HA 0.014 nan 4.420 nan 0.000 0.257 147 P C -0.275 177.011 177.300 -0.023 0.000 1.269 147 P CA 0.488 63.575 63.100 -0.022 0.000 1.122 147 P CB 0.497 32.181 31.700 -0.027 0.000 1.285 148 G N 4.327 113.118 108.800 -0.015 0.000 4.302 148 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.137 148 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.137 148 G C 0.869 175.774 174.900 0.008 0.000 1.147 148 G CA 0.287 45.384 45.100 -0.005 0.000 1.041 148 G HN 0.444 nan 8.290 nan 0.000 0.344 149 K N 0.482 120.883 120.400 0.000 0.000 2.006 149 K HA 0.152 4.472 4.320 -0.000 0.000 0.233 149 K C 1.536 178.131 176.600 -0.009 0.000 0.974 149 K CA 2.538 58.823 56.287 -0.003 0.000 1.058 149 K CB -0.896 31.603 32.500 -0.002 0.000 0.697 149 K HN 1.566 nan 8.250 nan 0.000 0.518 150 G N -0.350 108.443 108.800 -0.011 0.000 4.541 150 G HA2 0.313 4.273 3.960 -0.000 0.000 0.221 150 G HA3 0.313 4.273 3.960 -0.000 0.000 0.221 150 G C 0.214 175.102 174.900 -0.020 0.000 0.774 150 G CA 0.229 45.316 45.100 -0.023 0.000 1.044 150 G HN 1.063 nan 8.290 nan 0.000 0.768 151 G N -0.036 108.759 108.800 -0.008 0.000 2.785 151 G HA2 0.478 4.438 3.960 -0.000 0.000 0.686 151 G HA3 0.478 4.438 3.960 -0.000 0.000 0.686 151 G C -0.459 174.444 174.900 0.005 0.000 1.155 151 G CA 0.382 45.482 45.100 -0.001 0.000 0.760 151 G HN 1.839 nan 8.290 nan 0.000 0.624 152 Q N -0.496 119.312 119.800 0.014 0.000 2.821 152 Q HA 0.605 4.945 4.340 -0.000 0.000 0.217 152 Q C -1.234 174.779 176.000 0.023 0.000 0.775 152 Q CA -1.086 54.727 55.803 0.017 0.000 0.930 152 Q CB 1.426 30.172 28.738 0.014 0.000 1.511 152 Q HN 2.041 nan 8.270 nan 0.000 0.457 153 L N 1.461 122.704 121.223 0.033 0.000 2.830 153 L HA 0.648 4.988 4.340 -0.000 0.000 0.259 153 L C -0.955 175.945 176.870 0.050 0.000 0.926 153 L CA 1.250 56.111 54.840 0.034 0.000 0.993 153 L CB 1.845 43.928 42.059 0.040 0.000 1.589 153 L HN 0.966 nan 8.230 nan 0.000 0.460 154 A N 4.002 126.835 122.820 0.022 0.000 2.261 154 A HA -0.235 4.085 4.320 -0.000 0.000 0.282 154 A C 1.016 178.633 177.584 0.056 0.000 1.403 154 A CA 1.643 53.687 52.037 0.013 0.000 0.753 154 A CB -1.294 17.705 19.000 -0.001 0.000 1.125 154 A HN 0.813 nan 8.150 nan 0.000 0.358 155 R N 0.219 120.746 120.500 0.045 0.000 2.310 155 R HA 0.095 4.435 4.340 -0.000 0.000 0.202 155 R C 1.680 178.018 176.300 0.062 0.000 0.933 155 R CA 0.573 56.712 56.100 0.064 0.000 1.054 155 R CB 0.037 30.363 30.300 0.044 0.000 0.985 155 R HN 0.687 nan 8.270 nan 0.000 0.489 156 S N 1.286 117.012 115.700 0.043 0.000 2.159 156 S HA 0.108 4.578 4.470 -0.000 0.000 0.163 156 S C 0.698 175.336 174.600 0.064 0.000 1.394 156 S CA 0.635 58.862 58.200 0.045 0.000 2.434 156 S CB 0.045 63.261 63.200 0.027 0.000 0.341 156 S HN 0.396 nan 8.310 nan 0.000 0.348 157 A N -0.900 121.955 122.820 0.059 0.000 2.768 157 A HA 0.603 4.923 4.320 -0.000 0.000 0.298 157 A C 0.371 177.990 177.584 0.058 0.000 1.159 157 A CA 0.118 52.197 52.037 0.070 0.000 0.783 157 A CB 0.180 19.219 19.000 0.065 0.000 1.333 157 A HN 1.240 nan 8.150 nan 0.000 0.412 158 G N 0.302 109.135 108.800 0.055 0.000 2.705 158 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.193 158 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.193 158 G C 0.844 175.764 174.900 0.033 0.000 1.015 158 G CA 0.631 45.761 45.100 0.051 0.000 0.743 158 G HN 1.398 nan 8.290 nan 0.000 0.476 159 T N 0.312 114.838 114.554 -0.048 0.000 2.681 159 T HA 0.606 4.956 4.350 -0.000 0.000 0.333 159 T C 0.133 174.729 174.700 -0.173 0.000 1.049 159 T CA 1.487 63.473 62.100 -0.191 0.000 1.002 159 T CB 0.370 69.137 68.868 -0.168 0.000 1.161 159 T HN 1.612 nan 8.240 nan 0.000 0.519 160 Y N -2.628 117.563 120.300 -0.181 0.000 3.074 160 Y HA 0.536 5.086 4.550 -0.000 0.000 0.399 160 Y C -1.443 174.415 175.900 -0.070 0.000 1.285 160 Y CA -1.035 56.937 58.100 -0.212 0.000 1.129 160 Y CB 0.213 38.494 38.460 -0.299 0.000 2.167 160 Y HN 0.576 nan 8.280 nan 0.000 0.412 161 V N 0.724 120.822 119.914 0.307 0.000 3.007 161 V HA 0.811 4.931 4.120 -0.000 0.000 0.311 161 V C -1.624 174.613 176.094 0.240 0.000 1.120 161 V CA -0.502 61.917 62.300 0.200 0.000 0.980 161 V CB 2.056 33.948 31.823 0.114 0.000 1.033 161 V HN 1.086 nan 8.190 nan 0.000 0.429 162 Q N 2.818 122.719 119.800 0.168 0.000 2.274 162 Q HA 0.697 5.037 4.340 -0.000 0.000 0.260 162 Q C -0.978 175.072 176.000 0.083 0.000 0.974 162 Q CA -0.452 55.427 55.803 0.126 0.000 0.876 162 Q CB 1.704 30.516 28.738 0.123 0.000 1.297 162 Q HN 0.793 nan 8.270 nan 0.000 0.446 163 I N 2.821 123.430 120.570 0.065 0.000 2.662 163 I HA 0.107 4.277 4.170 -0.000 0.000 0.291 163 I C 0.494 176.639 176.117 0.047 0.000 1.046 163 I CA 0.231 61.563 61.300 0.053 0.000 1.361 163 I CB 1.082 39.107 38.000 0.042 0.000 1.429 163 I HN 0.614 nan 8.210 nan 0.000 0.558 164 V N 2.487 122.428 119.914 0.046 0.000 3.134 164 V HA 0.601 4.721 4.120 -0.000 0.000 0.222 164 V C 0.195 176.309 176.094 0.033 0.000 1.247 164 V CA 0.506 62.831 62.300 0.041 0.000 1.281 164 V CB 0.233 32.085 31.823 0.048 0.000 1.169 164 V HN 0.801 nan 8.190 nan 0.000 0.512 165 A N 0.481 123.323 122.820 0.036 0.000 2.480 165 A HA 0.680 5.000 4.320 -0.000 0.000 0.289 165 A C -0.511 177.078 177.584 0.009 0.000 1.044 165 A CA -0.606 51.441 52.037 0.017 0.000 0.761 165 A CB 1.154 20.161 19.000 0.012 0.000 1.289 165 A HN 0.278 nan 8.150 nan 0.000 0.401 166 R N 0.709 121.205 120.500 -0.007 0.000 2.652 166 R HA 0.673 5.013 4.340 -0.000 0.000 0.271 166 R C -0.808 175.449 176.300 -0.072 0.000 1.129 166 R CA -0.277 55.811 56.100 -0.020 0.000 1.200 166 R CB 0.563 30.856 30.300 -0.012 0.000 1.146 166 R HN 0.805 nan 8.270 nan 0.000 0.581 167 D N -2.393 117.950 120.400 -0.095 0.000 2.766 167 D HA 0.121 4.761 4.640 -0.000 0.000 0.244 167 D C 0.463 176.690 176.300 -0.122 0.000 1.198 167 D CA -0.065 53.843 54.000 -0.154 0.000 0.739 167 D CB 0.730 41.338 40.800 -0.320 0.000 1.379 167 D HN 0.412 nan 8.370 nan 0.000 0.437 168 G N 0.992 109.730 108.800 -0.104 0.000 2.432 168 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.219 168 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.219 168 G C 1.275 176.142 174.900 -0.056 0.000 1.135 168 G CA 1.251 46.313 45.100 -0.064 0.000 0.767 168 G HN 0.614 nan 8.290 nan 0.000 0.550 169 A N -0.498 122.259 122.820 -0.105 0.000 1.874 169 A HA 0.452 4.772 4.320 -0.000 0.000 0.214 169 A C 0.952 178.583 177.584 0.077 0.000 1.189 169 A CA 1.654 53.669 52.037 -0.037 0.000 0.615 169 A CB -0.187 18.768 19.000 -0.075 0.000 0.830 169 A HN 0.891 nan 8.150 nan 0.000 0.443 170 Y N -5.425 114.875 120.300 -0.001 0.000 2.963 170 Y HA 0.662 5.212 4.550 -0.000 0.000 0.322 170 Y C -0.883 175.019 175.900 0.003 0.000 1.553 170 Y CA -0.865 57.235 58.100 0.001 0.000 1.098 170 Y CB 0.351 38.811 38.460 0.001 0.000 2.098 170 Y HN 0.407 nan 8.280 nan 0.000 0.413 171 V N 0.215 120.392 119.914 0.439 0.000 3.181 171 V HA 0.863 4.983 4.120 -0.000 0.000 0.307 171 V C -1.584 174.697 176.094 0.311 0.000 1.310 171 V CA -0.093 62.356 62.300 0.249 0.000 1.067 171 V CB 2.320 34.212 31.823 0.116 0.000 1.081 171 V HN 1.529 nan 8.190 nan 0.000 0.453 172 T N 1.459 116.118 114.554 0.176 0.000 2.991 172 T HA 0.742 5.092 4.350 -0.000 0.000 0.303 172 T C -1.358 173.392 174.700 0.084 0.000 1.015 172 T CA -0.370 61.809 62.100 0.132 0.000 1.007 172 T CB 1.316 70.269 68.868 0.142 0.000 1.034 172 T HN 0.567 nan 8.240 nan 0.000 0.446 173 L N 2.813 124.076 121.223 0.067 0.000 2.511 173 L HA 0.438 4.778 4.340 -0.000 0.000 0.252 173 L C 0.312 177.211 176.870 0.047 0.000 1.542 173 L CA -0.617 54.258 54.840 0.059 0.000 0.822 173 L CB 0.640 42.738 42.059 0.065 0.000 1.050 173 L HN 0.725 nan 8.230 nan 0.000 0.516 174 R N -0.020 120.504 120.500 0.040 0.000 3.409 174 R HA -0.181 4.159 4.340 -0.000 0.000 0.144 174 R C 0.059 176.368 176.300 0.015 0.000 0.800 174 R CA 0.224 56.340 56.100 0.026 0.000 0.789 174 R CB -0.076 30.240 30.300 0.026 0.000 1.099 174 R HN 0.302 nan 8.270 nan 0.000 0.282 175 L N 1.946 123.170 121.223 0.003 0.000 2.464 175 L HA 0.097 4.437 4.340 -0.000 0.000 0.264 175 L C 1.102 177.956 176.870 -0.028 0.000 1.199 175 L CA 0.178 55.012 54.840 -0.010 0.000 0.818 175 L CB 0.717 42.769 42.059 -0.012 0.000 1.102 175 L HN 0.596 nan 8.230 nan 0.000 0.473 176 R N 1.622 122.099 120.500 -0.038 0.000 3.385 176 R HA 0.114 4.454 4.340 -0.000 0.000 0.236 176 R C 0.331 176.595 176.300 -0.060 0.000 1.663 176 R CA 0.779 56.841 56.100 -0.065 0.000 1.444 176 R CB -0.145 30.115 30.300 -0.067 0.000 1.218 176 R HN 0.925 nan 8.270 nan 0.000 0.575 177 S N -2.029 113.644 115.700 -0.044 0.000 3.556 177 S HA 0.100 4.570 4.470 -0.000 0.000 0.136 177 S C -0.471 174.115 174.600 -0.023 0.000 0.816 177 S CA 0.311 58.489 58.200 -0.036 0.000 1.420 177 S CB -0.076 63.103 63.200 -0.036 0.000 1.235 177 S HN 0.526 nan 8.310 nan 0.000 0.338 178 G N 1.560 110.350 108.800 -0.018 0.000 2.789 178 G HA2 0.340 4.300 3.960 -0.000 0.000 0.353 178 G HA3 0.340 4.300 3.960 -0.000 0.000 0.353 178 G C -0.866 174.031 174.900 -0.006 0.000 1.220 178 G CA 0.196 45.291 45.100 -0.008 0.000 1.204 178 G HN 0.560 nan 8.290 nan 0.000 0.574 179 E N 3.473 123.671 120.200 -0.003 0.000 2.667 179 E HA 0.132 4.482 4.350 -0.000 0.000 0.386 179 E C 0.568 177.165 176.600 -0.005 0.000 1.000 179 E CA -0.965 55.433 56.400 -0.004 0.000 0.722 179 E CB 0.155 29.849 29.700 -0.010 0.000 1.529 179 E HN 0.479 nan 8.360 nan 0.000 0.390 180 M N 2.523 122.123 119.600 0.001 0.000 2.273 180 M HA -0.115 4.365 4.480 -0.000 0.000 0.424 180 M C 0.247 176.530 176.300 -0.027 0.000 1.461 180 M CA 1.329 56.627 55.300 -0.004 0.000 0.819 180 M CB -0.694 31.907 32.600 0.001 0.000 2.023 180 M HN 0.498 nan 8.290 nan 0.000 0.510 181 R N 3.643 124.122 120.500 -0.035 0.000 2.854 181 R HA 0.768 5.108 4.340 -0.000 0.000 0.271 181 R C -1.286 174.939 176.300 -0.124 0.000 0.994 181 R CA -0.641 55.420 56.100 -0.064 0.000 0.945 181 R CB 1.786 32.066 30.300 -0.033 0.000 1.194 181 R HN 0.718 nan 8.270 nan 0.000 0.476 182 K N 0.429 120.716 120.400 -0.189 0.000 2.610 182 K HA 0.542 4.862 4.320 -0.000 0.000 0.267 182 K C -1.924 174.514 176.600 -0.270 0.000 0.943 182 K CA -0.982 55.088 56.287 -0.362 0.000 0.862 182 K CB 1.545 33.508 32.500 -0.894 0.000 1.376 182 K HN 0.453 nan 8.250 nan 0.000 0.412 183 V N 0.359 120.174 119.914 -0.164 0.000 3.106 183 V HA 0.265 4.385 4.120 -0.000 0.000 0.280 183 V C 0.447 176.567 176.094 0.044 0.000 1.525 183 V CA 0.158 62.423 62.300 -0.059 0.000 0.999 183 V CB 1.596 33.396 31.823 -0.039 0.000 1.186 183 V HN 1.146 nan 8.190 nan 0.000 0.448 184 E N 3.057 123.287 120.200 0.050 0.000 3.793 184 E HA -0.196 4.154 4.350 -0.000 0.000 0.353 184 E C 0.436 177.093 176.600 0.095 0.000 1.611 184 E CA 2.562 59.003 56.400 0.068 0.000 2.161 184 E CB -0.142 29.575 29.700 0.029 0.000 1.839 184 E HN 2.364 nan 8.360 nan 0.000 0.398 185 A N 0.453 123.305 122.820 0.053 0.000 3.306 185 A HA 0.264 4.584 4.320 -0.000 0.000 0.236 185 A C -0.761 176.832 177.584 0.015 0.000 1.182 185 A CA 0.052 52.115 52.037 0.043 0.000 1.024 185 A CB 0.465 19.486 19.000 0.036 0.000 1.384 185 A HN 0.444 nan 8.150 nan 0.000 0.751 186 D N -1.000 119.405 120.400 0.009 0.000 2.249 186 D HA 0.100 4.740 4.640 -0.000 0.000 0.371 186 D C 0.579 176.871 176.300 -0.013 0.000 1.055 186 D CA 0.283 54.276 54.000 -0.011 0.000 0.897 186 D CB 0.227 41.012 40.800 -0.024 0.000 1.466 186 D HN 0.451 nan 8.370 nan 0.000 0.516 187 C N 1.788 121.087 119.300 -0.001 0.000 2.779 187 C HA 0.415 4.875 4.460 -0.000 0.000 0.334 187 C C 1.162 176.154 174.990 0.003 0.000 1.406 187 C CA 0.127 59.144 59.018 -0.001 0.000 2.281 187 C CB 0.098 27.842 27.740 0.007 0.000 2.437 187 C HN 0.255 nan 8.230 nan 0.000 0.748 188 R N -0.313 120.190 120.500 0.005 0.000 3.270 188 R HA 0.913 5.253 4.340 -0.000 0.000 0.252 188 R C -0.694 175.615 176.300 0.014 0.000 1.331 188 R CA 0.010 56.115 56.100 0.009 0.000 1.028 188 R CB 0.106 30.408 30.300 0.003 0.000 1.450 188 R HN 1.028 nan 8.270 nan 0.000 0.471 189 A N -0.999 121.827 122.820 0.010 0.000 2.351 189 A HA 0.533 4.853 4.320 -0.000 0.000 0.296 189 A C -1.458 176.114 177.584 -0.020 0.000 1.028 189 A CA -0.672 51.371 52.037 0.010 0.000 0.575 189 A CB 0.317 19.343 19.000 0.043 0.000 1.461 189 A HN 0.447 nan 8.150 nan 0.000 0.589 190 T N 0.921 115.440 114.554 -0.058 0.000 2.875 190 T HA 0.592 4.942 4.350 -0.000 0.000 0.284 190 T C -0.451 174.221 174.700 -0.046 0.000 0.995 190 T CA -0.136 61.827 62.100 -0.229 0.000 1.060 190 T CB 0.975 69.390 68.868 -0.755 0.000 0.967 190 T HN 0.806 nan 8.240 nan 0.000 0.476 191 L N 2.825 124.031 121.223 -0.028 0.000 2.319 191 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 191 L C 0.295 177.286 176.870 0.201 0.000 1.005 191 L CA 0.299 55.210 54.840 0.119 0.000 0.828 191 L CB 0.117 42.205 42.059 0.049 0.000 1.227 191 L HN 0.948 nan 8.230 nan 0.000 0.415 192 G N 3.808 112.755 108.800 0.245 0.000 2.331 192 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.479 192 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.479 192 G C -1.284 173.636 174.900 0.033 0.000 1.262 192 G CA -0.807 44.362 45.100 0.115 0.000 1.029 192 G HN 0.587 nan 8.290 nan 0.000 0.487 193 E N 0.374 120.565 120.200 -0.015 0.000 2.081 193 E HA 0.449 4.799 4.350 -0.000 0.000 0.281 193 E C 0.697 177.360 176.600 0.106 0.000 0.986 193 E CA -0.604 55.779 56.400 -0.028 0.000 0.796 193 E CB 1.746 31.452 29.700 0.009 0.000 1.085 193 E HN 0.595 nan 8.360 nan 0.000 0.398 194 V N 2.857 122.831 119.914 0.101 0.000 2.970 194 V HA -0.186 3.933 4.120 -0.000 0.000 0.277 194 V C 1.275 177.477 176.094 0.180 0.000 1.486 194 V CA 1.003 63.483 62.300 0.301 0.000 1.480 194 V CB -0.308 31.627 31.823 0.186 0.000 0.866 194 V HN 0.854 nan 8.190 nan 0.000 0.512 195 G N 3.237 112.134 108.800 0.162 0.000 2.559 195 G HA2 0.207 4.167 3.960 -0.000 0.000 0.235 195 G HA3 0.207 4.167 3.960 -0.000 0.000 0.235 195 G C 0.678 175.629 174.900 0.085 0.000 1.266 195 G CA 0.494 45.653 45.100 0.099 0.000 0.847 195 G HN 1.371 nan 8.290 nan 0.000 0.583 196 N N -0.855 117.885 118.700 0.066 0.000 2.754 196 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 196 N C 0.885 176.431 175.510 0.061 0.000 1.093 196 N CA 0.959 54.045 53.050 0.059 0.000 0.699 196 N CB -1.399 37.124 38.487 0.059 0.000 1.016 196 N HN 1.476 nan 8.380 nan 0.000 0.552 197 A N 0.533 123.391 122.820 0.063 0.000 2.832 197 A HA -0.107 4.213 4.320 -0.000 0.000 0.886 197 A C 0.505 178.122 177.584 0.055 0.000 1.889 197 A CA 1.573 53.648 52.037 0.062 0.000 2.548 197 A CB -0.023 19.010 19.000 0.055 0.000 1.452 197 A HN 0.533 nan 8.150 nan 0.000 0.762 198 E N -1.251 118.975 120.200 0.044 0.000 3.666 198 E HA 0.123 4.472 4.350 -0.000 0.000 0.230 198 E C 0.386 177.024 176.600 0.062 0.000 1.235 198 E CA -0.396 56.030 56.400 0.043 0.000 1.096 198 E CB 0.455 30.168 29.700 0.022 0.000 1.287 198 E HN 0.709 nan 8.360 nan 0.000 0.406 199 H N 3.327 122.389 119.070 -0.013 0.000 2.290 199 H HA -0.106 4.450 4.556 -0.000 0.000 0.306 199 H C 2.019 177.339 175.328 -0.014 0.000 1.049 199 H CA 2.402 58.444 56.048 -0.011 0.000 1.288 199 H CB 0.024 29.780 29.762 -0.010 0.000 1.406 199 H HN 0.446 nan 8.280 nan 0.000 0.515 200 M N 0.287 120.105 119.600 0.362 0.000 2.116 200 M HA -0.199 4.281 4.480 -0.000 0.000 0.255 200 M C 2.498 178.858 176.300 0.100 0.000 1.075 200 M CA 2.126 57.544 55.300 0.198 0.000 1.087 200 M CB -1.048 31.574 32.600 0.037 0.000 1.340 200 M HN 0.156 nan 8.290 nan 0.000 0.402 201 L N 0.154 121.414 121.223 0.061 0.000 2.129 201 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 201 L C 2.121 179.002 176.870 0.019 0.000 1.087 201 L CA 1.092 55.949 54.840 0.029 0.000 0.757 201 L CB -0.718 41.353 42.059 0.019 0.000 0.896 201 L HN 0.418 nan 8.230 nan 0.000 0.434 202 R N 1.722 122.229 120.500 0.012 0.000 2.612 202 R HA 0.206 4.546 4.340 -0.000 0.000 0.273 202 R C -0.221 176.070 176.300 -0.016 0.000 1.376 202 R CA -0.365 55.722 56.100 -0.021 0.000 1.171 202 R CB 0.052 30.312 30.300 -0.066 0.000 1.151 202 R HN 0.074 nan 8.270 nan 0.000 0.560 203 V N 2.322 122.235 119.914 -0.001 0.000 3.032 203 V HA -0.054 4.066 4.120 -0.000 0.000 0.307 203 V C 1.805 177.893 176.094 -0.010 0.000 1.097 203 V CA -0.202 62.101 62.300 0.005 0.000 1.191 203 V CB 0.330 32.156 31.823 0.005 0.000 0.964 203 V HN 0.699 nan 8.190 nan 0.000 0.494 204 L N 3.325 124.562 121.223 0.023 0.000 1.952 204 L HA -0.014 4.326 4.340 -0.000 0.000 0.231 204 L C 2.552 179.424 176.870 0.004 0.000 1.088 204 L CA 2.643 57.494 54.840 0.018 0.000 0.802 204 L CB -1.450 40.622 42.059 0.023 0.000 0.903 204 L HN 1.250 nan 8.230 nan 0.000 0.439 205 G N -1.013 107.788 108.800 0.002 0.000 4.526 205 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 205 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 205 G C 0.388 175.285 174.900 -0.005 0.000 1.428 205 G CA 0.392 45.490 45.100 -0.004 0.000 0.928 205 G HN 0.341 nan 8.290 nan 0.000 0.639 206 K N 1.270 121.666 120.400 -0.006 0.000 2.154 206 K HA 0.650 4.970 4.320 -0.000 0.000 0.264 206 K C 1.466 178.068 176.600 0.004 0.000 1.008 206 K CA 0.023 56.307 56.287 -0.005 0.000 0.937 206 K CB 1.345 33.839 32.500 -0.011 0.000 1.002 206 K HN 0.515 nan 8.250 nan 0.000 0.469 207 A N 1.883 124.706 122.820 0.005 0.000 1.970 207 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 207 A C 2.041 179.641 177.584 0.026 0.000 1.170 207 A CA 1.568 53.611 52.037 0.011 0.000 0.645 207 A CB -0.725 18.279 19.000 0.006 0.000 0.816 207 A HN 0.917 nan 8.150 nan 0.000 0.447 208 G N -0.352 108.464 108.800 0.026 0.000 2.422 208 G HA2 0.051 4.011 3.960 -0.000 0.000 0.218 208 G HA3 0.051 4.011 3.960 -0.000 0.000 0.218 208 G C 1.635 176.581 174.900 0.076 0.000 1.140 208 G CA 1.172 46.299 45.100 0.045 0.000 0.775 208 G HN 0.708 nan 8.290 nan 0.000 0.545 209 A N 1.014 123.865 122.820 0.051 0.000 1.969 209 A HA 0.335 4.655 4.320 -0.000 0.000 0.218 209 A C 2.707 180.370 177.584 0.132 0.000 1.169 209 A CA 2.030 54.111 52.037 0.074 0.000 0.635 209 A CB -0.509 18.507 19.000 0.028 0.000 0.810 209 A HN 0.682 nan 8.150 nan 0.000 0.445 210 A N -0.921 121.951 122.820 0.086 0.000 2.016 210 A HA -0.004 4.315 4.320 -0.000 0.000 0.217 210 A C 2.149 179.780 177.584 0.079 0.000 1.162 210 A CA 0.812 52.892 52.037 0.072 0.000 0.662 210 A CB -0.270 18.750 19.000 0.033 0.000 0.812 210 A HN 0.353 nan 8.150 nan 0.000 0.450 211 R N -1.812 118.744 120.500 0.094 0.000 2.119 211 R HA -0.111 4.229 4.340 -0.000 0.000 0.222 211 R C 1.791 178.163 176.300 0.121 0.000 1.088 211 R CA 0.996 57.146 56.100 0.082 0.000 0.984 211 R CB -0.690 29.655 30.300 0.076 0.000 0.884 211 R HN 0.774 nan 8.270 nan 0.000 0.447 212 W N 2.197 123.491 121.300 -0.011 0.000 2.352 212 W HA -0.125 4.535 4.660 0.000 0.000 0.322 212 W C 1.913 178.426 176.519 -0.011 0.000 1.208 212 W CA 1.389 58.728 57.345 -0.010 0.000 1.286 212 W CB -0.226 29.230 29.460 -0.008 0.000 1.167 212 W HN -0.095 nan 8.180 nan 0.000 0.469 213 R N -0.104 120.478 120.500 0.137 0.000 2.316 213 R HA 0.012 4.352 4.340 -0.000 0.000 0.202 213 R C 2.129 178.381 176.300 -0.080 0.000 1.029 213 R CA 0.743 56.815 56.100 -0.046 0.000 1.018 213 R CB -0.834 29.530 30.300 0.107 0.000 0.888 213 R HN 0.305 nan 8.270 nan 0.000 0.471 214 G N 0.424 109.197 108.800 -0.046 0.000 2.708 214 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.210 214 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.210 214 G C 1.230 176.074 174.900 -0.092 0.000 1.141 214 G CA 0.096 45.166 45.100 -0.051 0.000 0.788 214 G HN 0.235 nan 8.290 nan 0.000 0.531 215 V N -0.452 119.370 119.914 -0.154 0.000 2.515 215 V HA 0.187 4.307 4.120 -0.000 0.000 0.250 215 V C 1.295 177.307 176.094 -0.137 0.000 1.058 215 V CA 1.375 63.575 62.300 -0.167 0.000 1.064 215 V CB -0.065 31.605 31.823 -0.255 0.000 0.675 215 V HN 0.287 nan 8.190 nan 0.000 0.461 216 R N -0.055 120.367 120.500 -0.130 0.000 2.747 216 R HA 0.251 4.591 4.340 -0.000 0.000 0.200 216 R C -2.614 173.637 176.300 -0.081 0.000 1.438 216 R CA -0.693 55.347 56.100 -0.101 0.000 1.334 216 R CB 0.177 30.414 30.300 -0.104 0.000 1.523 216 R HN 0.462 nan 8.270 nan 0.000 0.741 217 P HA 0.336 nan 4.420 nan 0.000 0.343 217 P C 0.084 177.361 177.300 -0.039 0.000 1.358 217 P CA 0.167 63.239 63.100 -0.046 0.000 0.802 217 P CB 0.961 32.639 31.700 -0.037 0.000 1.886 218 T N -2.663 111.872 114.554 -0.032 0.000 4.310 218 T HA 0.380 4.730 4.350 -0.000 0.000 0.322 218 T C -1.404 173.279 174.700 -0.028 0.000 0.881 218 T CA -0.156 61.927 62.100 -0.028 0.000 0.886 218 T CB -0.799 68.055 68.868 -0.024 0.000 1.081 218 T HN 0.222 nan 8.240 nan 0.000 0.546 219 V N 1.677 121.560 119.914 -0.051 0.000 2.769 219 V HA 0.299 4.419 4.120 -0.000 0.000 0.247 219 V C -0.250 175.792 176.094 -0.087 0.000 1.794 219 V CA -1.381 60.882 62.300 -0.061 0.000 0.860 219 V CB 1.595 33.379 31.823 -0.064 0.000 1.327 219 V HN 0.323 nan 8.190 nan 0.000 0.476 220 R N 1.634 122.090 120.500 -0.074 0.000 2.822 220 R HA 0.413 4.753 4.340 -0.000 0.000 0.277 220 R C 1.440 177.658 176.300 -0.137 0.000 1.102 220 R CA 0.477 56.528 56.100 -0.083 0.000 1.207 220 R CB 0.377 30.643 30.300 -0.057 0.000 1.139 220 R HN 0.962 nan 8.270 nan 0.000 0.557 221 G N -0.806 107.918 108.800 -0.126 0.000 2.447 221 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.211 221 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.211 221 G C 1.000 175.879 174.900 -0.034 0.000 1.184 221 G CA 0.418 45.495 45.100 -0.038 0.000 0.813 221 G HN 0.551 nan 8.290 nan 0.000 0.540 222 T N 0.637 114.987 114.554 -0.339 0.000 3.565 222 T HA 0.496 4.845 4.350 -0.000 0.000 0.248 222 T C 1.340 175.906 174.700 -0.223 0.000 1.033 222 T CA 0.945 62.770 62.100 -0.457 0.000 0.952 222 T CB -0.418 67.839 68.868 -1.018 0.000 1.072 222 T HN 0.287 nan 8.240 nan 0.000 0.609 223 A N 0.290 123.037 122.820 -0.122 0.000 2.340 223 A HA 0.527 4.847 4.320 -0.000 0.000 0.213 223 A C 0.819 178.379 177.584 -0.041 0.000 1.299 223 A CA -0.247 51.746 52.037 -0.074 0.000 0.994 223 A CB 0.311 19.274 19.000 -0.061 0.000 1.132 223 A HN 0.547 nan 8.150 nan 0.000 0.519 224 M N 0.179 119.763 119.600 -0.027 0.000 2.474 224 M HA 0.328 4.808 4.480 -0.000 0.000 0.238 224 M C -0.308 175.997 176.300 0.009 0.000 1.111 224 M CA -0.703 54.596 55.300 -0.002 0.000 1.025 224 M CB 0.157 32.764 32.600 0.013 0.000 1.348 224 M HN 0.119 nan 8.290 nan 0.000 0.579 225 N N 1.383 120.095 118.700 0.019 0.000 2.476 225 N HA 0.255 4.995 4.740 -0.000 0.000 0.275 225 N C -1.975 173.546 175.510 0.019 0.000 1.190 225 N CA -1.239 51.819 53.050 0.013 0.000 0.977 225 N CB 0.622 39.115 38.487 0.011 0.000 1.200 225 N HN 0.349 nan 8.380 nan 0.000 0.515 226 P HA -0.089 nan 4.420 nan 0.000 0.223 226 P C 1.242 178.536 177.300 -0.010 0.000 1.151 226 P CA 0.794 63.887 63.100 -0.012 0.000 0.787 226 P CB 0.495 32.187 31.700 -0.014 0.000 0.788 227 V N 0.253 120.169 119.914 0.002 0.000 2.788 227 V HA -0.049 4.071 4.120 -0.000 0.000 0.251 227 V C 1.705 177.808 176.094 0.016 0.000 1.068 227 V CA 1.741 64.043 62.300 0.004 0.000 1.090 227 V CB -0.671 31.155 31.823 0.004 0.000 0.710 227 V HN -0.066 nan 8.190 nan 0.000 0.467 228 D N -1.312 119.108 120.400 0.033 0.000 2.240 228 D HA 0.091 4.731 4.640 -0.000 0.000 0.206 228 D C 0.351 176.726 176.300 0.125 0.000 0.963 228 D CA 0.779 54.813 54.000 0.057 0.000 0.863 228 D CB 0.344 41.171 40.800 0.045 0.000 0.973 228 D HN 0.578 nan 8.370 nan 0.000 0.501 229 H N -1.570 117.485 119.070 -0.024 0.000 3.029 229 H HA 0.214 4.770 4.556 -0.000 0.000 0.358 229 H C -2.116 173.172 175.328 -0.068 0.000 1.129 229 H CA -1.288 54.739 56.048 -0.035 0.000 1.230 229 H CB 2.342 32.095 29.762 -0.014 0.000 1.827 229 H HN -0.328 nan 8.280 nan 0.000 0.530 230 P HA -0.226 nan 4.420 nan 0.000 0.216 230 P C 1.177 178.250 177.300 -0.377 0.000 1.157 230 P CA 1.579 64.406 63.100 -0.456 0.000 0.880 230 P CB 0.201 31.556 31.700 -0.576 0.000 0.791 231 H N -0.789 118.076 119.070 -0.340 0.000 2.387 231 H HA 0.005 4.561 4.556 -0.000 0.000 0.299 231 H C 1.387 176.608 175.328 -0.178 0.000 1.090 231 H CA 1.293 57.201 56.048 -0.233 0.000 1.332 231 H CB -1.190 28.439 29.762 -0.221 0.000 1.386 231 H HN 0.105 nan 8.280 nan 0.000 0.516 232 G N 0.040 108.858 108.800 0.029 0.000 2.474 232 G HA2 0.334 4.294 3.960 -0.000 0.000 0.233 232 G HA3 0.334 4.294 3.960 -0.000 0.000 0.233 232 G C 0.322 175.206 174.900 -0.027 0.000 1.278 232 G CA 0.676 45.772 45.100 -0.006 0.000 0.861 232 G HN 0.674 nan 8.290 nan 0.000 0.567 233 G N -0.968 107.814 108.800 -0.029 0.000 2.392 233 G HA2 0.635 4.595 3.960 -0.000 0.000 0.677 233 G HA3 0.635 4.595 3.960 -0.000 0.000 0.677 233 G C 0.164 175.052 174.900 -0.020 0.000 1.334 233 G CA 0.387 45.475 45.100 -0.019 0.000 0.961 233 G HN 2.874 nan 8.290 nan 0.000 0.616 234 G N -0.872 107.923 108.800 -0.008 0.000 2.699 234 G HA2 0.210 4.170 3.960 -0.000 0.000 0.686 234 G HA3 0.210 4.170 3.960 -0.000 0.000 0.686 234 G C 0.520 175.418 174.900 -0.004 0.000 1.301 234 G CA 0.696 45.795 45.100 -0.002 0.000 0.816 234 G HN 1.271 nan 8.290 nan 0.000 0.595 235 E N -0.009 120.192 120.200 0.002 0.000 2.077 235 E HA 0.103 4.453 4.350 -0.000 0.000 0.193 235 E C 1.696 178.295 176.600 -0.002 0.000 0.989 235 E CA 1.218 57.619 56.400 0.001 0.000 0.800 235 E CB 0.020 29.723 29.700 0.005 0.000 0.746 235 E HN 0.865 nan 8.360 nan 0.000 0.452 236 G N -0.144 108.656 108.800 -0.000 0.000 2.568 236 G HA2 0.376 4.336 3.960 -0.000 0.000 0.313 236 G HA3 0.376 4.336 3.960 -0.000 0.000 0.313 236 G C -0.777 174.114 174.900 -0.014 0.000 1.227 236 G CA -0.868 44.231 45.100 -0.002 0.000 0.979 236 G HN -0.038 nan 8.290 nan 0.000 0.486 237 R N 1.749 122.237 120.500 -0.020 0.000 3.206 237 R HA 0.138 4.478 4.340 -0.000 0.000 0.209 237 R C -0.540 175.735 176.300 -0.042 0.000 1.632 237 R CA 0.083 56.152 56.100 -0.052 0.000 1.234 237 R CB -0.532 29.741 30.300 -0.045 0.000 1.270 237 R HN 0.318 nan 8.270 nan 0.000 0.665 238 N N 1.475 120.148 118.700 -0.045 0.000 2.284 238 N HA 0.271 5.011 4.740 -0.000 0.000 0.289 238 N C -0.951 174.569 175.510 0.017 0.000 1.179 238 N CA -0.692 52.392 53.050 0.057 0.000 0.774 238 N CB 1.281 39.826 38.487 0.097 0.000 1.548 238 N HN 0.035 nan 8.380 nan 0.000 0.473 239 F N 0.915 120.877 119.950 0.021 0.000 2.444 239 F HA 0.260 4.787 4.527 -0.000 0.000 0.360 239 F C 1.920 177.759 175.800 0.066 0.000 1.106 239 F CA -0.416 57.619 58.000 0.058 0.000 1.170 239 F CB 0.351 39.382 39.000 0.052 0.000 1.113 239 F HN 0.670 nan 8.300 nan 0.000 0.521 240 G N 3.014 111.930 108.800 0.193 0.000 2.491 240 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 240 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 240 G C 1.413 176.407 174.900 0.157 0.000 1.180 240 G CA 1.847 47.027 45.100 0.135 0.000 0.774 240 G HN 0.652 nan 8.290 nan 0.000 0.562 241 K N -3.775 116.751 120.400 0.209 0.000 3.124 241 K HA 0.014 4.334 4.320 -0.000 0.000 0.239 241 K C 0.873 177.651 176.600 0.297 0.000 2.430 241 K CA 1.199 57.603 56.287 0.194 0.000 1.531 241 K CB -0.008 32.565 32.500 0.122 0.000 2.699 241 K HN 0.423 nan 8.250 nan 0.000 0.516 242 H N 0.920 120.059 119.070 0.114 0.000 4.682 242 H HA -0.098 4.458 4.556 -0.000 0.000 0.072 242 H C -2.166 173.184 175.328 0.036 0.000 0.622 242 H CA 1.048 57.143 56.048 0.079 0.000 0.920 242 H CB -1.780 28.095 29.762 0.188 0.000 0.411 242 H HN 0.400 nan 8.280 nan 0.000 0.810 243 P HA 0.266 nan 4.420 nan 0.000 0.275 243 P C -0.870 176.430 177.300 -0.001 0.000 1.228 243 P CA 0.658 63.720 63.100 -0.064 0.000 0.786 243 P CB 1.797 33.468 31.700 -0.049 0.000 0.927 244 V N -0.906 119.004 119.914 -0.007 0.000 2.409 244 V HA 0.356 4.476 4.120 -0.000 0.000 0.290 244 V C 0.056 176.174 176.094 0.041 0.000 1.017 244 V CA -0.626 61.688 62.300 0.023 0.000 0.841 244 V CB 0.686 32.523 31.823 0.023 0.000 1.003 244 V HN 0.424 nan 8.190 nan 0.000 0.426 245 T N 7.409 122.001 114.554 0.063 0.000 2.933 245 T HA 0.136 4.486 4.350 -0.000 0.000 0.306 245 T C -1.362 173.438 174.700 0.168 0.000 1.045 245 T CA 0.302 62.470 62.100 0.113 0.000 1.143 245 T CB 0.937 69.869 68.868 0.107 0.000 1.003 245 T HN 0.686 nan 8.240 nan 0.000 0.540 246 P HA -0.097 nan 4.420 nan 0.000 0.219 246 P C 0.618 177.986 177.300 0.114 0.000 1.144 246 P CA 0.918 64.088 63.100 0.117 0.000 0.806 246 P CB 0.020 31.770 31.700 0.084 0.000 0.771 247 W N -0.032 121.265 121.300 -0.005 0.000 2.825 247 W HA 0.168 4.828 4.660 -0.000 0.000 0.243 247 W C 1.376 177.894 176.519 -0.003 0.000 1.293 247 W CA 0.503 57.846 57.345 -0.003 0.000 1.403 247 W CB -1.125 28.334 29.460 -0.002 0.000 1.134 247 W HN -0.133 nan 8.180 nan 0.000 0.666 248 G N 1.563 110.476 108.800 0.188 0.000 2.367 248 G HA2 0.313 4.273 3.960 -0.000 0.000 0.280 248 G HA3 0.313 4.273 3.960 -0.000 0.000 0.280 248 G C 0.324 175.263 174.900 0.065 0.000 1.175 248 G CA -0.384 44.782 45.100 0.111 0.000 1.001 248 G HN -0.007 nan 8.290 nan 0.000 0.437 249 V N 1.621 121.570 119.914 0.058 0.000 3.503 249 V HA 0.294 4.414 4.120 -0.000 0.000 0.300 249 V C 0.850 176.956 176.094 0.021 0.000 1.099 249 V CA -0.912 61.406 62.300 0.030 0.000 1.117 249 V CB 0.640 32.481 31.823 0.031 0.000 1.122 249 V HN 0.853 nan 8.190 nan 0.000 0.476 250 Q N 0.173 119.979 119.800 0.010 0.000 2.614 250 Q HA 0.077 4.417 4.340 -0.000 0.000 0.244 250 Q C 0.747 176.753 176.000 0.010 0.000 1.097 250 Q CA 0.810 56.617 55.803 0.007 0.000 0.986 250 Q CB -0.515 28.224 28.738 0.001 0.000 1.308 250 Q HN 1.213 nan 8.270 nan 0.000 0.546 251 T N -1.129 113.430 114.554 0.007 0.000 10.665 251 T HA -0.262 4.088 4.350 -0.000 0.000 0.384 251 T C 0.935 175.642 174.700 0.011 0.000 1.689 251 T CA 2.174 64.278 62.100 0.008 0.000 2.678 251 T CB -1.008 67.865 68.868 0.009 0.000 2.663 251 T HN 0.795 nan 8.240 nan 0.000 0.987 252 K N 1.107 121.516 120.400 0.016 0.000 2.399 252 K HA 0.344 4.664 4.320 -0.000 0.000 0.196 252 K C 1.162 177.774 176.600 0.020 0.000 1.103 252 K CA 0.679 56.977 56.287 0.020 0.000 0.986 252 K CB 0.556 33.072 32.500 0.027 0.000 0.952 252 K HN 0.347 nan 8.250 nan 0.000 0.541 253 G N 2.185 110.996 108.800 0.018 0.000 2.444 253 G HA2 0.232 4.192 3.960 -0.000 0.000 0.303 253 G HA3 0.232 4.192 3.960 -0.000 0.000 0.303 253 G C -0.850 174.054 174.900 0.007 0.000 1.032 253 G CA -0.101 45.009 45.100 0.016 0.000 1.137 253 G HN 0.124 nan 8.290 nan 0.000 0.430 254 K N 1.231 121.635 120.400 0.006 0.000 2.308 254 K HA 0.488 4.808 4.320 -0.000 0.000 0.268 254 K C 0.361 176.958 176.600 -0.004 0.000 0.992 254 K CA -1.001 55.285 56.287 -0.002 0.000 0.836 254 K CB 1.679 34.177 32.500 -0.004 0.000 1.507 254 K HN 0.399 nan 8.250 nan 0.000 0.394 255 K N -0.501 119.892 120.400 -0.012 0.000 2.844 255 K HA -0.256 4.064 4.320 -0.000 0.000 0.177 255 K C 0.072 176.663 176.600 -0.016 0.000 0.804 255 K CA 2.128 58.408 56.287 -0.010 0.000 0.458 255 K CB -1.553 30.963 32.500 0.027 0.000 0.759 255 K HN 0.592 nan 8.250 nan 0.000 0.761 256 T N 1.639 116.165 114.554 -0.047 0.000 2.823 256 T HA 0.552 4.902 4.350 -0.000 0.000 0.279 256 T C -1.253 173.386 174.700 -0.102 0.000 0.998 256 T CA -0.758 61.268 62.100 -0.124 0.000 0.994 256 T CB 0.880 69.536 68.868 -0.353 0.000 0.960 256 T HN 0.405 nan 8.240 nan 0.000 0.448 257 R N 2.427 122.887 120.500 -0.067 0.000 2.711 257 R HA 0.654 4.994 4.340 -0.000 0.000 0.284 257 R C 0.005 176.283 176.300 -0.035 0.000 0.968 257 R CA -0.419 55.658 56.100 -0.038 0.000 0.924 257 R CB 1.037 31.327 30.300 -0.017 0.000 1.162 257 R HN 0.744 nan 8.270 nan 0.000 0.465 258 S N 1.234 116.924 115.700 -0.017 0.000 3.405 258 S HA -0.225 4.245 4.470 -0.000 0.000 0.373 258 S C -0.685 173.901 174.600 -0.023 0.000 0.939 258 S CA 0.716 58.912 58.200 -0.007 0.000 1.295 258 S CB -2.123 61.080 63.200 0.004 0.000 0.919 258 S HN 0.962 nan 8.310 nan 0.000 0.535 259 N N 0.560 119.233 118.700 -0.044 0.000 2.479 259 N HA 0.338 5.078 4.740 -0.000 0.000 0.261 259 N C 0.710 176.200 175.510 -0.033 0.000 0.979 259 N CA -1.176 51.843 53.050 -0.052 0.000 0.930 259 N CB 1.388 39.808 38.487 -0.112 0.000 1.172 259 N HN 0.084 nan 8.380 nan 0.000 0.499 260 K N 1.665 122.056 120.400 -0.015 0.000 2.074 260 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 260 K C 0.468 177.064 176.600 -0.007 0.000 1.048 260 K CA 1.335 57.617 56.287 -0.007 0.000 0.926 260 K CB -0.001 32.498 32.500 -0.001 0.000 0.713 260 K HN 0.625 nan 8.250 nan 0.000 0.444 261 R N -0.714 119.783 120.500 -0.004 0.000 2.854 261 R HA 0.285 4.625 4.340 -0.000 0.000 0.271 261 R C -0.039 176.273 176.300 0.020 0.000 0.994 261 R CA -0.387 55.715 56.100 0.004 0.000 0.945 261 R CB 2.017 32.322 30.300 0.009 0.000 1.194 261 R HN -0.072 nan 8.270 nan 0.000 0.476 262 T N -1.477 113.101 114.554 0.041 0.000 2.876 262 T HA 0.058 4.408 4.350 -0.000 0.000 0.277 262 T C 0.721 175.487 174.700 0.111 0.000 0.997 262 T CA -0.530 61.649 62.100 0.131 0.000 0.966 262 T CB 1.121 70.080 68.868 0.152 0.000 1.312 262 T HN 0.576 nan 8.240 nan 0.000 0.598 263 D N 0.080 120.580 120.400 0.167 0.000 2.096 263 D HA 0.039 4.679 4.640 -0.000 0.000 0.200 263 D C 0.333 176.604 176.300 -0.048 0.000 0.980 263 D CA 1.548 55.598 54.000 0.083 0.000 0.860 263 D CB 0.227 41.092 40.800 0.107 0.000 1.005 263 D HN 0.470 nan 8.370 nan 0.000 0.449 264 K N 0.000 120.269 120.400 -0.218 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.143 56.287 -0.240 0.000 0.838 264 K CB 0.000 32.420 32.500 -0.133 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543