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 3efe_1_F DATA FIRST_RESID 3 DATA SEQUENCE TKKAFLYVFN TMSDWEYGYL IAELNSGRYF KKDLAPLKVI TVGANKEMIT DATA SEQUENCE TMGGLRIKPD ISLDECTLES KDLLILPGGT TWSEEIHQPI LERIGQALKI DATA SEQUENCE GTIVAAICGA TDALANMGYL DTRKHTSNNL EYTKMVCPNY KGEKFYELGP DATA SEQUENCE AVSDANLVTA SGIAPLEFAM EVLKKIDVFT LDALHSWYNL NKTHKPEYFF DATA SEQUENCE QLMNSIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.681 174.700 -0.031 0.000 1.109 3 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 3 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 4 K N 0.783 121.172 120.400 -0.018 0.000 2.284 4 K HA 0.299 4.619 4.320 0.000 0.000 0.198 4 K C 0.457 177.032 176.600 -0.043 0.000 1.048 4 K CA 0.094 56.370 56.287 -0.019 0.000 0.987 4 K CB 0.745 33.240 32.500 -0.008 0.000 0.800 4 K HN 0.202 nan 8.250 nan 0.000 0.486 5 K N 0.849 121.217 120.400 -0.053 0.000 2.259 5 K HA 0.566 4.886 4.320 0.000 0.000 0.252 5 K C -1.414 175.052 176.600 -0.223 0.000 0.936 5 K CA -0.851 55.339 56.287 -0.163 0.000 0.810 5 K CB 2.191 34.636 32.500 -0.092 0.000 1.143 5 K HN 0.185 nan 8.250 nan 0.000 0.427 6 A N 2.906 125.464 122.820 -0.437 0.000 2.374 6 A HA 0.785 5.105 4.320 0.000 0.000 0.305 6 A C -1.494 175.736 177.584 -0.591 0.000 1.053 6 A CA -0.628 51.212 52.037 -0.329 0.000 0.726 6 A CB 0.467 19.379 19.000 -0.146 0.000 1.229 6 A HN 0.572 nan 8.150 nan 0.000 0.431 7 F N 1.190 121.161 119.950 0.035 0.000 2.556 7 F HA 0.591 5.118 4.527 0.000 0.000 0.314 7 F C -0.451 175.386 175.800 0.062 0.000 1.106 7 F CA -0.752 57.276 58.000 0.047 0.000 0.911 7 F CB 2.317 41.352 39.000 0.059 0.000 1.190 7 F HN 0.416 nan 8.300 nan 0.000 0.448 8 L N 4.146 125.510 121.223 0.235 0.000 2.294 8 L HA 0.427 4.768 4.340 0.000 0.000 0.283 8 L C -1.135 175.840 176.870 0.176 0.000 1.015 8 L CA -0.740 54.188 54.840 0.147 0.000 0.831 8 L CB 0.373 42.424 42.059 -0.014 0.000 1.217 8 L HN 0.553 nan 8.230 nan 0.000 0.420 9 Y N 5.770 126.144 120.300 0.123 0.000 2.605 9 Y HA 0.409 4.959 4.550 0.000 0.000 0.336 9 Y C -0.209 175.786 175.900 0.159 0.000 1.111 9 Y CA -0.061 58.127 58.100 0.145 0.000 1.422 9 Y CB 0.521 39.092 38.460 0.185 0.000 1.193 9 Y HN 0.448 nan 8.280 nan 0.000 0.526 10 V N 6.712 126.388 119.914 -0.395 0.000 2.459 10 V HA 0.822 4.942 4.120 0.000 0.000 0.295 10 V C -0.965 174.876 176.094 -0.422 0.000 1.029 10 V CA -0.938 61.133 62.300 -0.383 0.000 0.874 10 V CB 0.922 32.590 31.823 -0.258 0.000 0.985 10 V HN 0.734 nan 8.190 nan 0.000 0.438 11 F N 1.004 120.666 119.950 -0.479 0.000 2.686 11 F HA 0.632 5.159 4.527 0.000 0.000 0.311 11 F C -0.592 175.100 175.800 -0.180 0.000 1.128 11 F CA -1.460 56.331 58.000 -0.349 0.000 0.946 11 F CB 0.934 39.699 39.000 -0.392 0.000 1.336 11 F HN 0.497 nan 8.300 nan 0.000 0.457 12 N N 0.646 119.367 118.700 0.034 0.000 2.412 12 N HA 0.340 5.080 4.740 0.000 0.000 0.258 12 N C 0.231 175.734 175.510 -0.012 0.000 1.236 12 N CA 1.416 54.456 53.050 -0.015 0.000 0.882 12 N CB 0.563 39.069 38.487 0.032 0.000 1.066 12 N HN 0.939 nan 8.380 nan 0.000 0.465 13 T N -0.458 114.031 114.554 -0.108 0.000 5.695 13 T HA -0.198 4.152 4.350 0.000 0.000 0.271 13 T C 0.151 174.743 174.700 -0.179 0.000 2.205 13 T CA 0.643 62.711 62.100 -0.054 0.000 3.761 13 T CB -1.425 67.499 68.868 0.093 0.000 0.610 13 T HN 0.713 nan 8.240 nan 0.000 0.922 14 M N 1.519 120.760 119.600 -0.598 0.000 2.240 14 M HA 0.342 4.822 4.480 0.000 0.000 0.346 14 M C -0.026 176.148 176.300 -0.210 0.000 1.236 14 M CA 0.678 55.593 55.300 -0.640 0.000 0.986 14 M CB 0.292 32.256 32.600 -1.060 0.000 1.786 14 M HN 0.110 nan 8.290 nan 0.000 0.457 15 S N 3.491 119.066 115.700 -0.208 0.000 2.405 15 S HA 0.099 4.570 4.470 0.000 0.000 0.291 15 S C 0.204 174.402 174.600 -0.670 0.000 1.137 15 S CA -0.648 57.236 58.200 -0.527 0.000 1.061 15 S CB 0.660 63.248 63.200 -1.021 0.000 1.001 15 S HN 0.744 nan 8.310 nan 0.000 0.507 16 D N 2.039 122.198 120.400 -0.402 0.000 2.149 16 D HA -0.150 4.491 4.640 0.000 0.000 0.198 16 D C 1.539 177.452 176.300 -0.645 0.000 0.990 16 D CA 1.103 54.811 54.000 -0.486 0.000 0.839 16 D CB -0.122 40.613 40.800 -0.108 0.000 0.948 16 D HN 0.914 nan 8.370 nan 0.000 0.460 17 W N 1.333 122.451 121.300 -0.304 0.000 2.937 17 W HA 0.193 4.853 4.660 0.000 0.000 0.245 17 W C 1.320 177.753 176.519 -0.143 0.000 1.306 17 W CA -0.000 57.219 57.345 -0.209 0.000 1.470 17 W CB -0.344 29.065 29.460 -0.084 0.000 1.132 17 W HN -0.096 nan 8.180 nan 0.000 0.675 18 E N 0.110 119.769 120.200 -0.901 0.000 2.158 18 E HA -0.154 4.197 4.350 0.000 0.000 0.191 18 E C 1.250 177.854 176.600 0.006 0.000 0.982 18 E CA 1.559 57.677 56.400 -0.470 0.000 0.823 18 E CB -0.298 29.079 29.700 -0.538 0.000 0.766 18 E HN 0.669 nan 8.360 nan 0.000 0.468 19 Y N -3.401 116.939 120.300 0.067 0.000 2.527 19 Y HA 0.504 5.054 4.550 0.000 0.000 0.247 19 Y C 1.810 177.813 175.900 0.172 0.000 1.138 19 Y CA -0.077 58.140 58.100 0.196 0.000 1.228 19 Y CB -0.520 38.024 38.460 0.140 0.000 1.252 19 Y HN -0.123 nan 8.280 nan 0.000 0.531 20 G N 1.050 109.797 108.800 -0.089 0.000 2.446 20 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 20 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 20 G C 1.116 176.072 174.900 0.092 0.000 1.168 20 G CA 1.530 46.599 45.100 -0.052 0.000 0.771 20 G HN 0.451 nan 8.290 nan 0.000 0.551 21 Y N -0.219 120.205 120.300 0.207 0.000 2.114 21 Y HA -0.014 4.536 4.550 0.000 0.000 0.284 21 Y C 2.642 178.704 175.900 0.270 0.000 1.143 21 Y CA 1.068 59.355 58.100 0.312 0.000 1.135 21 Y CB -0.750 37.971 38.460 0.436 0.000 0.980 21 Y HN 0.176 nan 8.280 nan 0.000 0.499 22 L N 0.848 122.315 121.223 0.408 0.000 1.989 22 L HA -0.200 4.140 4.340 0.000 0.000 0.211 22 L C 2.277 179.235 176.870 0.147 0.000 1.071 22 L CA 1.891 56.845 54.840 0.190 0.000 0.749 22 L CB -1.151 40.984 42.059 0.127 0.000 0.890 22 L HN 0.408 nan 8.230 nan 0.000 0.431 23 I N -2.699 117.988 120.570 0.195 0.000 2.315 23 I HA -0.123 4.047 4.170 0.000 0.000 0.248 23 I C 2.337 178.511 176.117 0.095 0.000 1.117 23 I CA 1.455 62.837 61.300 0.137 0.000 1.404 23 I CB -0.965 37.133 38.000 0.164 0.000 1.071 23 I HN 0.166 nan 8.210 nan 0.000 0.419 24 A N 1.038 123.929 122.820 0.118 0.000 1.930 24 A HA -0.130 4.190 4.320 0.000 0.000 0.217 24 A C 2.269 179.877 177.584 0.040 0.000 1.175 24 A CA 1.562 53.643 52.037 0.073 0.000 0.627 24 A CB -0.482 18.572 19.000 0.090 0.000 0.815 24 A HN 0.514 nan 8.150 nan 0.000 0.443 25 E N -0.044 120.204 120.200 0.079 0.000 2.112 25 E HA -0.041 4.309 4.350 0.000 0.000 0.190 25 E C 2.092 178.702 176.600 0.016 0.000 0.979 25 E CA 0.663 57.085 56.400 0.037 0.000 0.814 25 E CB -0.358 29.351 29.700 0.013 0.000 0.762 25 E HN 0.664 nan 8.360 nan 0.000 0.460 26 L N 1.249 122.506 121.223 0.058 0.000 2.005 26 L HA -0.146 4.194 4.340 0.000 0.000 0.207 26 L C 2.518 179.356 176.870 -0.054 0.000 1.072 26 L CA 1.122 56.035 54.840 0.123 0.000 0.744 26 L CB -0.508 41.611 42.059 0.100 0.000 0.895 26 L HN 0.162 nan 8.230 nan 0.000 0.433 27 N N -0.157 118.505 118.700 -0.063 0.000 2.142 27 N HA -0.172 4.568 4.740 0.000 0.000 0.186 27 N C 1.992 177.403 175.510 -0.164 0.000 1.023 27 N CA 1.709 54.705 53.050 -0.091 0.000 0.852 27 N CB 0.157 38.616 38.487 -0.046 0.000 0.998 27 N HN 0.344 nan 8.380 nan 0.000 0.424 28 S N -0.573 115.015 115.700 -0.186 0.000 2.402 28 S HA 0.057 4.527 4.470 0.000 0.000 0.229 28 S C 1.683 176.041 174.600 -0.403 0.000 1.021 28 S CA 1.164 59.224 58.200 -0.233 0.000 0.974 28 S CB -0.571 62.510 63.200 -0.199 0.000 0.800 28 S HN 0.513 nan 8.310 nan 0.000 0.484 29 G N 2.678 111.059 108.800 -0.698 0.000 2.175 29 G HA2 -0.428 3.532 3.960 0.000 0.000 0.265 29 G HA3 -0.428 3.532 3.960 0.000 0.000 0.265 29 G C 0.937 175.372 174.900 -0.774 0.000 0.979 29 G CA 0.687 44.976 45.100 -1.352 0.000 0.663 29 G HN 0.812 nan 8.290 nan 0.000 0.533 30 R N -1.377 118.829 120.500 -0.491 0.000 2.127 30 R HA -0.064 4.276 4.340 0.000 0.000 0.238 30 R C 1.356 177.559 176.300 -0.162 0.000 1.134 30 R CA 1.847 57.736 56.100 -0.353 0.000 0.975 30 R CB -0.293 29.736 30.300 -0.451 0.000 0.865 30 R HN 0.469 nan 8.270 nan 0.000 0.447 31 Y N -0.045 120.134 120.300 -0.202 0.000 2.696 31 Y HA 0.393 4.943 4.550 0.000 0.000 0.260 31 Y C -0.107 175.459 175.900 -0.558 0.000 1.165 31 Y CA -2.280 55.580 58.100 -0.400 0.000 1.189 31 Y CB -0.408 37.723 38.460 -0.548 0.000 1.180 31 Y HN -0.111 nan 8.280 nan 0.000 0.538 32 F N 2.658 122.427 119.950 -0.302 0.000 2.545 32 F HA 0.074 4.601 4.527 0.001 0.000 0.348 32 F C 1.192 176.904 175.800 -0.147 0.000 1.163 32 F CA -0.821 57.069 58.000 -0.183 0.000 1.331 32 F CB 0.794 39.767 39.000 -0.046 0.000 1.138 32 F HN -0.005 nan 8.300 nan 0.000 0.602 33 K N 2.740 123.157 120.400 0.029 0.000 2.336 33 K HA 0.102 4.423 4.320 0.000 0.000 0.262 33 K C 0.579 177.198 176.600 0.031 0.000 0.992 33 K CA -0.641 55.646 56.287 0.001 0.000 0.927 33 K CB 0.637 33.125 32.500 -0.020 0.000 0.956 33 K HN 0.648 nan 8.250 nan 0.000 0.495 34 K N 0.344 120.752 120.400 0.014 0.000 2.298 34 K HA -0.275 4.045 4.320 0.000 0.000 0.206 34 K C 0.219 176.837 176.600 0.030 0.000 0.807 34 K CA 2.477 58.774 56.287 0.017 0.000 1.023 34 K CB -0.426 32.078 32.500 0.008 0.000 1.086 34 K HN 0.704 nan 8.250 nan 0.000 0.566 35 D N -0.355 120.064 120.400 0.032 0.000 2.891 35 D HA 0.186 4.826 4.640 0.000 0.000 0.332 35 D C -1.148 175.185 176.300 0.055 0.000 1.369 35 D CA -0.229 53.793 54.000 0.036 0.000 0.827 35 D CB 0.318 41.131 40.800 0.021 0.000 1.141 35 D HN -0.059 nan 8.370 nan 0.000 0.464 36 L N 1.246 122.529 121.223 0.099 0.000 2.295 36 L HA 0.630 4.970 4.340 0.000 0.000 0.285 36 L C 0.022 177.029 176.870 0.228 0.000 1.035 36 L CA -1.106 53.827 54.840 0.154 0.000 0.806 36 L CB 1.264 43.414 42.059 0.151 0.000 1.214 36 L HN 0.043 nan 8.230 nan 0.000 0.426 37 A N 6.547 129.472 122.820 0.175 0.000 2.388 37 A HA 0.628 4.949 4.320 0.000 0.000 0.257 37 A C -2.253 175.444 177.584 0.188 0.000 1.095 37 A CA -1.212 50.898 52.037 0.122 0.000 0.791 37 A CB -0.598 18.437 19.000 0.059 0.000 1.029 37 A HN 0.644 nan 8.150 nan 0.000 0.489 38 P HA 0.004 nan 4.420 nan 0.000 0.263 38 P C -0.601 176.712 177.300 0.022 0.000 1.168 38 P CA 0.197 63.139 63.100 -0.262 0.000 0.759 38 P CB 0.184 31.731 31.700 -0.255 0.000 0.782 39 L N 4.220 125.528 121.223 0.141 0.000 2.268 39 L HA 0.280 4.620 4.340 0.000 0.000 0.289 39 L C 0.274 177.144 176.870 -0.000 0.000 1.064 39 L CA -0.617 54.296 54.840 0.121 0.000 0.824 39 L CB -0.144 42.035 42.059 0.199 0.000 1.202 39 L HN 0.082 nan 8.230 nan 0.000 0.433 40 K N 3.143 123.516 120.400 -0.046 0.000 2.416 40 K HA 0.246 4.566 4.320 0.000 0.000 0.283 40 K C -0.859 175.679 176.600 -0.104 0.000 1.037 40 K CA 0.055 56.299 56.287 -0.072 0.000 0.995 40 K CB 0.604 33.060 32.500 -0.074 0.000 0.938 40 K HN 0.446 nan 8.250 nan 0.000 0.475 41 V N 6.570 126.438 119.914 -0.076 0.000 2.353 41 V HA 0.171 4.291 4.120 0.000 0.000 0.264 41 V C 0.107 176.159 176.094 -0.071 0.000 1.049 41 V CA -0.701 61.552 62.300 -0.078 0.000 0.896 41 V CB 0.435 32.244 31.823 -0.023 0.000 1.025 41 V HN 0.571 nan 8.190 nan 0.000 0.475 42 I N 5.082 125.577 120.570 -0.124 0.000 2.396 42 I HA 0.179 4.349 4.170 0.000 0.000 0.289 42 I C 1.006 177.190 176.117 0.113 0.000 1.056 42 I CA 0.172 61.461 61.300 -0.019 0.000 1.365 42 I CB 1.381 39.356 38.000 -0.041 0.000 1.407 42 I HN 0.680 nan 8.210 nan 0.000 0.509 43 T N 4.450 119.054 114.554 0.085 0.000 2.761 43 T HA 0.517 4.867 4.350 0.000 0.000 0.296 43 T C -0.192 174.581 174.700 0.122 0.000 0.934 43 T CA -0.620 61.527 62.100 0.079 0.000 1.091 43 T CB 0.861 69.729 68.868 0.000 0.000 0.896 43 T HN 0.229 nan 8.240 nan 0.000 0.515 44 V N 4.129 124.136 119.914 0.156 0.000 2.350 44 V HA 0.632 4.752 4.120 0.000 0.000 0.285 44 V C 1.117 177.269 176.094 0.095 0.000 1.014 44 V CA -0.814 61.572 62.300 0.142 0.000 0.831 44 V CB 1.119 33.027 31.823 0.141 0.000 1.000 44 V HN 1.205 nan 8.190 nan 0.000 0.433 45 G N 2.777 111.594 108.800 0.027 0.000 2.606 45 G HA2 0.466 4.427 3.960 0.000 0.000 0.252 45 G HA3 0.466 4.427 3.960 0.000 0.000 0.252 45 G C 1.010 175.981 174.900 0.118 0.000 1.206 45 G CA 0.244 45.325 45.100 -0.031 0.000 0.861 45 G HN 0.917 nan 8.290 nan 0.000 0.561 46 A N 1.373 124.287 122.820 0.158 0.000 1.829 46 A HA -0.064 4.256 4.320 0.000 0.000 0.216 46 A C 1.806 179.447 177.584 0.095 0.000 1.207 46 A CA 1.954 54.124 52.037 0.221 0.000 0.622 46 A CB -0.849 18.271 19.000 0.200 0.000 0.846 46 A HN 0.841 nan 8.150 nan 0.000 0.447 47 N N -0.883 117.846 118.700 0.048 0.000 2.547 47 N HA 0.180 4.921 4.740 0.000 0.000 0.301 47 N C 0.153 175.672 175.510 0.016 0.000 1.328 47 N CA -0.067 52.998 53.050 0.025 0.000 0.932 47 N CB 0.201 38.694 38.487 0.010 0.000 1.104 47 N HN 0.266 nan 8.380 nan 0.000 0.548 48 K N -1.011 119.394 120.400 0.008 0.000 2.358 48 K HA 0.116 4.436 4.320 0.000 0.000 0.200 48 K C 0.002 176.599 176.600 -0.004 0.000 1.030 48 K CA -0.166 56.123 56.287 0.004 0.000 1.097 48 K CB 0.464 32.968 32.500 0.007 0.000 0.862 48 K HN 0.607 nan 8.250 nan 0.000 0.534 49 E N 1.285 121.480 120.200 -0.008 0.000 2.398 49 E HA 0.033 4.383 4.350 0.000 0.000 0.263 49 E C -0.311 176.277 176.600 -0.020 0.000 1.046 49 E CA -0.325 56.068 56.400 -0.012 0.000 0.908 49 E CB 0.608 30.301 29.700 -0.012 0.000 0.963 49 E HN -0.094 nan 8.360 nan 0.000 0.431 50 M N 3.431 123.019 119.600 -0.020 0.000 2.246 50 M HA 0.031 4.512 4.480 0.000 0.000 0.327 50 M C -0.362 175.918 176.300 -0.034 0.000 1.090 50 M CA 0.715 55.999 55.300 -0.026 0.000 1.087 50 M CB 0.247 32.835 32.600 -0.021 0.000 1.587 50 M HN 0.456 nan 8.290 nan 0.000 0.444 51 I N -0.756 119.785 120.570 -0.048 0.000 3.067 51 I HA 0.779 4.949 4.170 0.000 0.000 0.312 51 I C -0.843 175.238 176.117 -0.060 0.000 1.073 51 I CA -0.345 60.919 61.300 -0.060 0.000 1.016 51 I CB 2.546 40.490 38.000 -0.095 0.000 1.227 51 I HN 0.502 nan 8.210 nan 0.000 0.456 52 T N 1.768 116.284 114.554 -0.063 0.000 2.906 52 T HA 0.429 4.779 4.350 0.000 0.000 0.302 52 T C -0.122 174.534 174.700 -0.073 0.000 1.002 52 T CA -0.501 61.567 62.100 -0.052 0.000 0.988 52 T CB 0.803 69.655 68.868 -0.026 0.000 0.972 52 T HN 1.017 nan 8.240 nan 0.000 0.447 53 T N 1.525 116.032 114.554 -0.078 0.000 2.855 53 T HA 0.122 4.472 4.350 0.000 0.000 0.322 53 T C 1.747 176.427 174.700 -0.035 0.000 1.088 53 T CA -0.484 61.565 62.100 -0.085 0.000 1.104 53 T CB 0.431 69.282 68.868 -0.028 0.000 0.996 53 T HN 0.601 nan 8.240 nan 0.000 0.549 54 M N 1.699 121.287 119.600 -0.021 0.000 2.116 54 M HA -0.108 4.372 4.480 0.000 0.000 0.255 54 M C 2.194 178.531 176.300 0.061 0.000 1.075 54 M CA 2.460 57.786 55.300 0.044 0.000 1.087 54 M CB -0.944 31.715 32.600 0.100 0.000 1.340 54 M HN 0.955 nan 8.290 nan 0.000 0.402 55 G N -2.052 106.785 108.800 0.061 0.000 2.650 55 G HA2 0.236 4.196 3.960 0.000 0.000 0.214 55 G HA3 0.236 4.196 3.960 0.000 0.000 0.214 55 G C 0.927 175.845 174.900 0.030 0.000 1.136 55 G CA 0.618 45.753 45.100 0.058 0.000 0.789 55 G HN 0.747 nan 8.290 nan 0.000 0.536 56 G N -0.853 107.957 108.800 0.017 0.000 2.183 56 G HA2 -0.182 3.778 3.960 0.000 0.000 0.168 56 G HA3 -0.182 3.778 3.960 0.000 0.000 0.168 56 G C 0.192 175.092 174.900 0.001 0.000 1.008 56 G CA -0.249 44.856 45.100 0.008 0.000 0.677 56 G HN 0.368 nan 8.290 nan 0.000 0.498 57 L N 1.842 123.064 121.223 -0.001 0.000 2.305 57 L HA 0.553 4.893 4.340 0.000 0.000 0.281 57 L C 0.568 177.429 176.870 -0.015 0.000 1.085 57 L CA -0.874 53.964 54.840 -0.003 0.000 0.813 57 L CB 0.793 42.856 42.059 0.007 0.000 1.157 57 L HN -0.000 nan 8.230 nan 0.000 0.436 58 R N 4.916 125.407 120.500 -0.015 0.000 2.202 58 R HA 0.519 4.859 4.340 0.000 0.000 0.334 58 R C -0.667 175.619 176.300 -0.024 0.000 1.036 58 R CA -0.281 55.806 56.100 -0.021 0.000 0.878 58 R CB 0.981 31.272 30.300 -0.015 0.000 1.067 58 R HN 0.566 nan 8.270 nan 0.000 0.457 59 I N 2.529 123.077 120.570 -0.037 0.000 2.406 59 I HA 0.206 4.376 4.170 0.000 0.000 0.290 59 I C 0.194 176.287 176.117 -0.039 0.000 0.999 59 I CA -0.942 60.334 61.300 -0.039 0.000 1.124 59 I CB 2.004 39.968 38.000 -0.059 0.000 1.289 59 I HN 0.219 nan 8.210 nan 0.000 0.441 60 K N 8.405 128.789 120.400 -0.027 0.000 2.349 60 K HA 0.322 4.642 4.320 0.000 0.000 0.289 60 K C -2.413 174.174 176.600 -0.022 0.000 1.064 60 K CA -1.199 55.075 56.287 -0.021 0.000 0.947 60 K CB 0.622 33.115 32.500 -0.012 0.000 1.007 60 K HN 0.148 nan 8.250 nan 0.000 0.478 61 P HA 0.068 nan 4.420 nan 0.000 0.271 61 P C -0.495 176.809 177.300 0.007 0.000 1.216 61 P CA -0.251 62.841 63.100 -0.013 0.000 0.776 61 P CB 0.932 32.622 31.700 -0.017 0.000 0.881 62 D N 1.576 121.990 120.400 0.023 0.000 2.123 62 D HA -0.002 4.638 4.640 0.000 0.000 0.200 62 D C 1.084 177.412 176.300 0.046 0.000 0.976 62 D CA 1.330 55.351 54.000 0.034 0.000 0.831 62 D CB 0.057 40.885 40.800 0.047 0.000 0.974 62 D HN 0.450 nan 8.370 nan 0.000 0.469 63 I N -2.216 118.393 120.570 0.064 0.000 2.934 63 I HA 0.467 4.637 4.170 0.000 0.000 0.306 63 I C -0.323 175.826 176.117 0.054 0.000 1.110 63 I CA -0.931 60.408 61.300 0.066 0.000 1.019 63 I CB 2.450 40.510 38.000 0.100 0.000 1.227 63 I HN -0.174 nan 8.210 nan 0.000 0.434 64 S N 3.243 118.968 115.700 0.042 0.000 2.738 64 S HA 0.396 4.866 4.470 0.000 0.000 0.284 64 S C 0.613 175.234 174.600 0.035 0.000 1.146 64 S CA -0.723 57.502 58.200 0.042 0.000 0.997 64 S CB 1.677 64.896 63.200 0.031 0.000 1.081 64 S HN 0.802 nan 8.310 nan 0.000 0.553 65 L N 0.989 122.238 121.223 0.044 0.000 2.093 65 L HA 0.047 4.387 4.340 0.000 0.000 0.208 65 L C 1.663 178.524 176.870 -0.015 0.000 1.085 65 L CA 1.863 56.712 54.840 0.015 0.000 0.755 65 L CB -1.461 40.623 42.059 0.041 0.000 0.904 65 L HN 0.865 nan 8.230 nan 0.000 0.435 66 D N 0.002 120.403 120.400 0.000 0.000 2.230 66 D HA -0.291 4.350 4.640 0.000 0.000 0.189 66 D C 1.779 178.072 176.300 -0.011 0.000 1.006 66 D CA 2.299 56.297 54.000 -0.004 0.000 0.853 66 D CB -0.086 40.717 40.800 0.004 0.000 0.959 66 D HN 0.501 nan 8.370 nan 0.000 0.449 67 E N -0.926 119.274 120.200 -0.001 0.000 2.516 67 E HA 0.009 4.360 4.350 0.000 0.000 0.199 67 E C -0.187 176.410 176.600 -0.005 0.000 1.069 67 E CA -0.201 56.203 56.400 0.007 0.000 0.876 67 E CB 0.150 29.866 29.700 0.027 0.000 0.843 67 E HN 0.194 nan 8.360 nan 0.000 0.530 68 C N 0.668 119.933 119.300 -0.059 0.000 2.295 68 C HA 0.401 4.861 4.460 0.000 0.000 0.331 68 C C 0.059 174.938 174.990 -0.186 0.000 1.280 68 C CA -0.247 58.670 59.018 -0.169 0.000 1.746 68 C CB 0.472 28.048 27.740 -0.273 0.000 2.328 68 C HN 0.021 nan 8.230 nan 0.000 0.521 69 T N 6.903 121.355 114.554 -0.170 0.000 2.812 69 T HA 0.516 4.866 4.350 0.000 0.000 0.282 69 T C -0.768 173.877 174.700 -0.092 0.000 0.990 69 T CA -0.180 61.864 62.100 -0.093 0.000 0.960 69 T CB 0.683 69.551 68.868 -0.000 0.000 0.948 69 T HN 0.599 nan 8.240 nan 0.000 0.438 70 L N 4.197 125.366 121.223 -0.090 0.000 2.287 70 L HA 0.595 4.935 4.340 0.000 0.000 0.287 70 L C 0.324 177.198 176.870 0.006 0.000 1.022 70 L CA -0.625 54.192 54.840 -0.039 0.000 0.814 70 L CB 1.296 43.303 42.059 -0.086 0.000 1.217 70 L HN 0.570 nan 8.230 nan 0.000 0.420 71 E N 1.136 121.365 120.200 0.047 0.000 2.393 71 E HA 0.299 4.649 4.350 0.000 0.000 0.265 71 E C -0.787 175.828 176.600 0.024 0.000 0.941 71 E CA -0.979 55.438 56.400 0.029 0.000 0.801 71 E CB 2.002 31.725 29.700 0.038 0.000 1.313 71 E HN 0.455 nan 8.360 nan 0.000 0.435 72 S N 0.702 116.407 115.700 0.008 0.000 2.810 72 S HA -0.153 4.317 4.470 0.000 0.000 0.329 72 S C 0.277 174.882 174.600 0.007 0.000 1.231 72 S CA 1.080 59.280 58.200 0.001 0.000 1.042 72 S CB -0.209 62.989 63.200 -0.004 0.000 0.756 72 S HN 0.661 nan 8.310 nan 0.000 0.504 73 K N 1.143 121.543 120.400 -0.000 0.000 3.407 73 K HA -0.161 4.159 4.320 0.000 0.000 0.312 73 K C -0.726 175.879 176.600 0.009 0.000 1.302 73 K CA 1.331 57.615 56.287 -0.005 0.000 0.931 73 K CB -1.140 31.352 32.500 -0.014 0.000 1.257 73 K HN 0.672 nan 8.250 nan 0.000 0.454 74 D N 0.364 120.789 120.400 0.041 0.000 2.329 74 D HA 0.278 4.918 4.640 0.000 0.000 0.246 74 D C -0.229 176.122 176.300 0.085 0.000 1.111 74 D CA -0.331 53.720 54.000 0.085 0.000 0.941 74 D CB 0.885 41.798 40.800 0.188 0.000 1.169 74 D HN 0.015 nan 8.370 nan 0.000 0.441 75 L N 1.892 123.174 121.223 0.098 0.000 2.296 75 L HA 0.437 4.777 4.340 0.000 0.000 0.286 75 L C -1.522 175.469 176.870 0.202 0.000 1.023 75 L CA -0.701 54.193 54.840 0.089 0.000 0.812 75 L CB 1.188 43.258 42.059 0.020 0.000 1.223 75 L HN 0.192 nan 8.230 nan 0.000 0.421 76 L N 6.581 127.904 121.223 0.166 0.000 2.325 76 L HA 0.609 4.950 4.340 0.000 0.000 0.281 76 L C -1.007 175.963 176.870 0.166 0.000 1.004 76 L CA -0.090 54.867 54.840 0.194 0.000 0.823 76 L CB 1.311 43.441 42.059 0.119 0.000 1.236 76 L HN 0.551 nan 8.230 nan 0.000 0.415 77 I N 6.415 127.111 120.570 0.209 0.000 2.330 77 I HA 0.322 4.492 4.170 0.000 0.000 0.289 77 I C -0.751 175.545 176.117 0.297 0.000 1.001 77 I CA -0.430 61.019 61.300 0.247 0.000 1.193 77 I CB 1.192 39.322 38.000 0.217 0.000 1.345 77 I HN 0.432 nan 8.210 nan 0.000 0.461 78 L N 8.994 130.404 121.223 0.312 0.000 2.277 78 L HA 0.460 4.800 4.340 0.000 0.000 0.284 78 L C -2.217 174.874 176.870 0.368 0.000 1.028 78 L CA -1.760 53.297 54.840 0.363 0.000 0.835 78 L CB 0.850 43.011 42.059 0.170 0.000 1.215 78 L HN 0.296 nan 8.230 nan 0.000 0.425 79 P HA 0.209 nan 4.420 nan 0.000 0.279 79 P C -0.035 177.600 177.300 0.557 0.000 1.282 79 P CA -0.286 63.058 63.100 0.406 0.000 0.788 79 P CB 0.819 32.704 31.700 0.307 0.000 1.139 80 G N -2.026 106.970 108.800 0.327 0.000 2.462 80 G HA2 0.639 4.600 3.960 0.000 0.000 0.319 80 G HA3 0.639 4.600 3.960 0.000 0.000 0.319 80 G C -0.469 174.696 174.900 0.442 0.000 1.171 80 G CA -0.543 44.788 45.100 0.384 0.000 0.920 80 G HN 0.734 nan 8.290 nan 0.000 0.499 81 G N -1.607 107.502 108.800 0.516 0.000 2.430 81 G HA2 0.480 4.441 3.960 0.000 0.000 0.300 81 G HA3 0.480 4.441 3.960 0.000 0.000 0.300 81 G C 0.233 175.346 174.900 0.356 0.000 1.330 81 G CA 0.578 45.896 45.100 0.364 0.000 0.813 81 G HN 1.172 nan 8.290 nan 0.000 0.487 82 T N -2.480 112.231 114.554 0.263 0.000 3.312 82 T HA 0.392 4.743 4.350 0.000 0.000 0.251 82 T C 0.828 175.655 174.700 0.212 0.000 1.012 82 T CA 1.193 63.426 62.100 0.222 0.000 0.925 82 T CB 0.086 69.052 68.868 0.163 0.000 1.049 82 T HN 0.390 nan 8.240 nan 0.000 0.583 83 T N -0.827 113.865 114.554 0.230 0.000 3.041 83 T HA 0.182 4.532 4.350 0.000 0.000 0.276 83 T C 0.696 175.531 174.700 0.225 0.000 0.948 83 T CA -0.599 61.616 62.100 0.192 0.000 0.885 83 T CB -0.210 68.800 68.868 0.237 0.000 1.175 83 T HN 0.514 nan 8.240 nan 0.000 0.529 84 W N 2.044 123.438 121.300 0.158 0.000 2.436 84 W HA -0.040 4.620 4.660 0.000 0.000 0.261 84 W C 2.334 178.938 176.519 0.142 0.000 1.222 84 W CA 0.228 57.632 57.345 0.099 0.000 1.191 84 W CB -0.303 29.120 29.460 -0.061 0.000 1.132 84 W HN 0.160 nan 8.180 nan 0.000 0.596 85 S N -0.347 115.524 115.700 0.285 0.000 2.469 85 S HA -0.091 4.380 4.470 0.000 0.000 0.238 85 S C 0.658 175.319 174.600 0.101 0.000 0.998 85 S CA 0.733 59.030 58.200 0.162 0.000 0.957 85 S CB -0.193 63.077 63.200 0.116 0.000 0.764 85 S HN 0.309 nan 8.310 nan 0.000 0.514 86 E N 0.311 120.554 120.200 0.071 0.000 2.250 86 E HA 0.182 4.532 4.350 0.000 0.000 0.265 86 E C 0.763 177.306 176.600 -0.096 0.000 1.033 86 E CA -0.658 55.709 56.400 -0.054 0.000 0.888 86 E CB 0.542 30.142 29.700 -0.166 0.000 1.151 86 E HN 0.003 nan 8.360 nan 0.000 0.412 87 E N 0.989 121.131 120.200 -0.096 0.000 2.086 87 E HA -0.254 4.096 4.350 0.000 0.000 0.205 87 E C 1.813 178.345 176.600 -0.113 0.000 1.027 87 E CA 1.374 57.725 56.400 -0.080 0.000 0.830 87 E CB -0.136 29.523 29.700 -0.069 0.000 0.751 87 E HN 0.563 nan 8.360 nan 0.000 0.456 88 I N 0.258 120.696 120.570 -0.221 0.000 2.454 88 I HA -0.255 3.915 4.170 0.000 0.000 0.254 88 I C 1.459 177.472 176.117 -0.174 0.000 1.156 88 I CA 1.314 62.478 61.300 -0.228 0.000 1.433 88 I CB -0.037 37.790 38.000 -0.288 0.000 1.082 88 I HN 0.161 nan 8.210 nan 0.000 0.432 89 H N -1.228 117.805 119.070 -0.061 0.000 2.539 89 H HA 0.007 4.563 4.556 0.000 0.000 0.269 89 H C 1.755 177.069 175.328 -0.024 0.000 0.980 89 H CA -0.060 55.934 56.048 -0.090 0.000 1.152 89 H CB 0.398 30.058 29.762 -0.170 0.000 1.407 89 H HN 0.287 nan 8.280 nan 0.000 0.564 90 Q N 1.049 120.894 119.800 0.075 0.000 2.172 90 Q HA -0.025 4.315 4.340 0.000 0.000 0.200 90 Q C -0.818 175.199 176.000 0.029 0.000 0.964 90 Q CA 0.836 56.670 55.803 0.052 0.000 0.855 90 Q CB -0.384 28.368 28.738 0.024 0.000 0.918 90 Q HN 0.392 nan 8.270 nan 0.000 0.444 91 P HA -0.132 nan 4.420 nan 0.000 0.214 91 P C 1.179 178.470 177.300 -0.016 0.000 1.162 91 P CA 0.843 63.946 63.100 0.004 0.000 0.879 91 P CB -0.100 31.604 31.700 0.007 0.000 0.786 92 I N -0.752 119.784 120.570 -0.057 0.000 2.151 92 I HA -0.253 3.917 4.170 0.000 0.000 0.243 92 I C 2.087 178.170 176.117 -0.057 0.000 1.080 92 I CA 1.640 62.853 61.300 -0.144 0.000 1.339 92 I CB -0.895 36.819 38.000 -0.476 0.000 1.039 92 I HN -0.192 nan 8.210 nan 0.000 0.409 93 L N -0.031 121.200 121.223 0.014 0.000 2.042 93 L HA -0.249 4.091 4.340 0.000 0.000 0.210 93 L C 2.471 179.422 176.870 0.136 0.000 1.076 93 L CA 1.731 56.621 54.840 0.083 0.000 0.749 93 L CB -0.866 41.244 42.059 0.085 0.000 0.893 93 L HN 0.342 nan 8.230 nan 0.000 0.432 94 E N -0.511 119.736 120.200 0.079 0.000 2.152 94 E HA -0.132 4.218 4.350 0.000 0.000 0.192 94 E C 2.316 178.947 176.600 0.052 0.000 0.983 94 E CA 0.342 56.796 56.400 0.089 0.000 0.818 94 E CB 0.080 29.807 29.700 0.044 0.000 0.758 94 E HN 0.352 nan 8.360 nan 0.000 0.467 95 R N 0.562 121.064 120.500 0.004 0.000 2.096 95 R HA -0.101 4.239 4.340 0.000 0.000 0.235 95 R C 2.257 178.518 176.300 -0.064 0.000 1.127 95 R CA 0.799 56.877 56.100 -0.037 0.000 0.968 95 R CB -0.566 29.696 30.300 -0.064 0.000 0.861 95 R HN 0.260 nan 8.270 nan 0.000 0.440 96 I N 0.029 120.559 120.570 -0.066 0.000 2.252 96 I HA -0.165 4.005 4.170 0.000 0.000 0.245 96 I C 2.547 178.452 176.117 -0.353 0.000 1.102 96 I CA 1.516 62.719 61.300 -0.162 0.000 1.385 96 I CB -0.655 37.274 38.000 -0.119 0.000 1.064 96 I HN 0.219 nan 8.210 nan 0.000 0.414 97 G N 0.087 108.678 108.800 -0.347 0.000 2.491 97 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 97 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 97 G C 1.552 176.348 174.900 -0.175 0.000 1.180 97 G CA 0.758 45.644 45.100 -0.358 0.000 0.774 97 G HN 0.401 nan 8.290 nan 0.000 0.562 98 Q N 0.239 119.989 119.800 -0.083 0.000 2.135 98 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 98 Q C 2.920 178.867 176.000 -0.087 0.000 0.981 98 Q CA 1.418 57.181 55.803 -0.066 0.000 0.856 98 Q CB -0.263 28.450 28.738 -0.042 0.000 0.902 98 Q HN 0.504 nan 8.270 nan 0.000 0.425 99 A N 0.478 123.231 122.820 -0.112 0.000 1.897 99 A HA -0.086 4.234 4.320 0.000 0.000 0.215 99 A C 2.038 179.556 177.584 -0.109 0.000 1.181 99 A CA 0.782 52.761 52.037 -0.098 0.000 0.620 99 A CB -0.502 18.441 19.000 -0.095 0.000 0.821 99 A HN 0.266 nan 8.150 nan 0.000 0.443 100 L N -0.323 120.800 121.223 -0.168 0.000 2.017 100 L HA -0.223 4.117 4.340 0.000 0.000 0.208 100 L C 2.551 179.353 176.870 -0.113 0.000 1.073 100 L CA 1.370 56.114 54.840 -0.161 0.000 0.745 100 L CB -0.448 41.458 42.059 -0.254 0.000 0.894 100 L HN 0.226 nan 8.230 nan 0.000 0.432 101 K N 0.244 120.578 120.400 -0.110 0.000 2.032 101 K HA -0.266 4.054 4.320 0.000 0.000 0.218 101 K C 2.042 178.610 176.600 -0.053 0.000 1.054 101 K CA 1.986 58.230 56.287 -0.070 0.000 0.941 101 K CB -0.935 31.529 32.500 -0.060 0.000 0.720 101 K HN 0.314 nan 8.250 nan 0.000 0.449 102 I N -0.002 120.537 120.570 -0.052 0.000 2.916 102 I HA -0.141 4.030 4.170 0.000 0.000 0.267 102 I C 0.809 176.907 176.117 -0.032 0.000 1.263 102 I CA 1.259 62.537 61.300 -0.036 0.000 1.471 102 I CB -0.161 37.820 38.000 -0.032 0.000 1.089 102 I HN 0.510 nan 8.210 nan 0.000 0.468 103 G N 0.633 109.409 108.800 -0.041 0.000 2.157 103 G HA2 -0.278 3.682 3.960 0.000 0.000 0.239 103 G HA3 -0.278 3.682 3.960 0.000 0.000 0.239 103 G C 0.576 175.459 174.900 -0.029 0.000 0.982 103 G CA 0.368 45.447 45.100 -0.035 0.000 0.650 103 G HN 0.558 nan 8.290 nan 0.000 0.527 104 T N 1.092 115.629 114.554 -0.029 0.000 2.916 104 T HA 0.460 4.810 4.350 0.000 0.000 0.303 104 T C 0.992 175.678 174.700 -0.023 0.000 1.025 104 T CA -0.471 61.621 62.100 -0.013 0.000 1.142 104 T CB 0.107 68.977 68.868 0.004 0.000 0.947 104 T HN 0.399 nan 8.240 nan 0.000 0.544 105 I N 6.139 126.704 120.570 -0.009 0.000 2.436 105 I HA 0.199 4.369 4.170 0.000 0.000 0.289 105 I C 0.583 176.699 176.117 -0.001 0.000 1.083 105 I CA -0.247 61.043 61.300 -0.016 0.000 1.372 105 I CB 0.168 38.155 38.000 -0.023 0.000 1.408 105 I HN 0.524 nan 8.210 nan 0.000 0.516 106 V N 6.520 126.428 119.914 -0.010 0.000 2.357 106 V HA 0.789 4.910 4.120 0.000 0.000 0.284 106 V C 0.138 176.263 176.094 0.053 0.000 1.018 106 V CA -0.475 61.832 62.300 0.012 0.000 0.841 106 V CB 1.302 33.105 31.823 -0.033 0.000 0.991 106 V HN 0.812 nan 8.190 nan 0.000 0.437 107 A N 6.115 129.000 122.820 0.109 0.000 2.280 107 A HA 0.897 5.218 4.320 0.000 0.000 0.320 107 A C 0.356 178.165 177.584 0.376 0.000 1.366 107 A CA 0.067 52.248 52.037 0.239 0.000 0.938 107 A CB 0.437 19.494 19.000 0.094 0.000 1.157 107 A HN 1.940 nan 8.150 nan 0.000 0.536 108 A N 2.849 125.833 122.820 0.273 0.000 2.317 108 A HA 0.763 5.083 4.320 0.000 0.000 0.327 108 A C -0.463 177.034 177.584 -0.145 0.000 1.178 108 A CA -0.456 51.618 52.037 0.061 0.000 0.817 108 A CB 0.557 19.517 19.000 -0.067 0.000 1.189 108 A HN 1.149 nan 8.150 nan 0.000 0.489 109 I N 2.000 122.369 120.570 -0.333 0.000 2.608 109 I HA 0.519 4.689 4.170 0.000 0.000 0.295 109 I C 0.471 176.447 176.117 -0.236 0.000 1.049 109 I CA -0.084 60.901 61.300 -0.525 0.000 1.063 109 I CB 1.360 38.718 38.000 -1.069 0.000 1.248 109 I HN 1.278 nan 8.210 nan 0.000 0.424 110 C N 4.024 123.229 119.300 -0.157 0.000 0.168 110 C HA -0.261 4.199 4.460 0.000 0.000 0.017 110 C C 2.304 177.267 174.990 -0.044 0.000 0.171 110 C CA 1.018 60.007 59.018 -0.048 0.000 0.499 110 C CB -1.668 26.066 27.740 -0.010 0.000 3.212 110 C HN 1.237 nan 8.230 nan 0.000 1.118 111 G N 0.696 109.519 108.800 0.037 0.000 2.596 111 G HA2 -0.096 3.864 3.960 0.000 0.000 0.223 111 G HA3 -0.096 3.864 3.960 0.000 0.000 0.223 111 G C 1.718 176.387 174.900 -0.384 0.000 1.120 111 G CA 2.619 47.744 45.100 0.042 0.000 0.752 111 G HN 1.970 nan 8.290 nan 0.000 0.596 112 A N -0.919 121.568 122.820 -0.555 0.000 2.067 112 A HA 0.142 4.463 4.320 0.000 0.000 0.217 112 A C 2.380 179.560 177.584 -0.673 0.000 1.156 112 A CA 2.113 53.481 52.037 -1.114 0.000 0.683 112 A CB -0.597 18.023 19.000 -0.633 0.000 0.808 112 A HN 0.336 nan 8.150 nan 0.000 0.455 113 T N -0.252 114.081 114.554 -0.368 0.000 2.821 113 T HA -0.113 4.237 4.350 0.000 0.000 0.267 113 T C 1.519 176.071 174.700 -0.247 0.000 1.046 113 T CA 1.681 63.641 62.100 -0.233 0.000 1.139 113 T CB -0.412 68.380 68.868 -0.125 0.000 0.871 113 T HN 0.467 nan 8.240 nan 0.000 0.454 114 D N 1.111 121.368 120.400 -0.238 0.000 2.117 114 D HA 0.015 4.655 4.640 0.000 0.000 0.198 114 D C 2.317 178.470 176.300 -0.245 0.000 0.982 114 D CA 1.197 55.065 54.000 -0.220 0.000 0.828 114 D CB -0.503 40.239 40.800 -0.096 0.000 0.967 114 D HN 0.480 nan 8.370 nan 0.000 0.464 115 A N 0.681 123.301 122.820 -0.334 0.000 1.940 115 A HA -0.155 4.165 4.320 0.000 0.000 0.219 115 A C 2.126 179.553 177.584 -0.262 0.000 1.176 115 A CA 0.994 52.847 52.037 -0.307 0.000 0.631 115 A CB -0.524 18.137 19.000 -0.565 0.000 0.814 115 A HN 0.123 nan 8.150 nan 0.000 0.446 116 L N -0.509 120.557 121.223 -0.262 0.000 2.056 116 L HA -0.064 4.276 4.340 0.000 0.000 0.207 116 L C 2.977 179.765 176.870 -0.138 0.000 1.078 116 L CA 1.658 56.441 54.840 -0.095 0.000 0.749 116 L CB -1.211 40.835 42.059 -0.021 0.000 0.901 116 L HN 0.396 nan 8.230 nan 0.000 0.433 117 A N -0.281 122.427 122.820 -0.186 0.000 1.869 117 A HA -0.300 4.020 4.320 0.000 0.000 0.218 117 A C 2.184 179.741 177.584 -0.046 0.000 1.203 117 A CA 2.301 54.240 52.037 -0.162 0.000 0.638 117 A CB -0.861 17.841 19.000 -0.496 0.000 0.831 117 A HN 0.490 nan 8.150 nan 0.000 0.450 118 N N -0.831 117.798 118.700 -0.118 0.000 2.571 118 N HA 0.002 4.742 4.740 0.000 0.000 0.189 118 N C 1.029 176.434 175.510 -0.176 0.000 1.154 118 N CA 0.500 53.493 53.050 -0.094 0.000 0.907 118 N CB -0.099 38.337 38.487 -0.084 0.000 0.977 118 N HN 0.381 nan 8.380 nan 0.000 0.449 119 M N -1.243 118.155 119.600 -0.336 0.000 2.428 119 M HA 0.194 4.674 4.480 0.000 0.000 0.239 119 M C 1.050 177.015 176.300 -0.559 0.000 1.121 119 M CA 0.183 55.136 55.300 -0.578 0.000 1.019 119 M CB -0.383 31.528 32.600 -1.149 0.000 1.485 119 M HN 0.158 nan 8.290 nan 0.000 0.484 120 G N 0.144 108.769 108.800 -0.292 0.000 2.148 120 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 120 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 120 G C 0.384 175.273 174.900 -0.019 0.000 0.981 120 G CA 0.203 45.231 45.100 -0.119 0.000 0.670 120 G HN 0.406 nan 8.290 nan 0.000 0.528 121 Y N -0.093 120.185 120.300 -0.037 0.000 2.509 121 Y HA 0.266 4.816 4.550 0.000 0.000 0.293 121 Y C 2.645 178.505 175.900 -0.067 0.000 1.133 121 Y CA 0.822 58.886 58.100 -0.059 0.000 1.283 121 Y CB -0.144 38.272 38.460 -0.074 0.000 1.001 121 Y HN 0.413 nan 8.280 nan 0.000 0.555 122 L N -0.739 120.531 121.223 0.079 0.000 2.585 122 L HA 0.024 4.364 4.340 0.000 0.000 0.226 122 L C 1.159 178.055 176.870 0.043 0.000 1.113 122 L CA 0.203 55.034 54.840 -0.015 0.000 0.876 122 L CB -0.188 41.684 42.059 -0.310 0.000 1.072 122 L HN 0.016 nan 8.230 nan 0.000 0.468 123 D N 0.620 121.025 120.400 0.008 0.000 2.190 123 D HA -0.168 4.472 4.640 0.000 0.000 0.200 123 D C 1.799 178.025 176.300 -0.124 0.000 0.992 123 D CA 1.997 55.971 54.000 -0.043 0.000 0.854 123 D CB 0.077 40.846 40.800 -0.051 0.000 0.936 123 D HN 0.359 nan 8.370 nan 0.000 0.462 124 T N -2.650 111.724 114.554 -0.299 0.000 3.399 124 T HA 0.244 4.594 4.350 0.000 0.000 0.305 124 T C 0.173 174.287 174.700 -0.977 0.000 0.983 124 T CA -0.806 60.862 62.100 -0.721 0.000 0.967 124 T CB 0.346 69.012 68.868 -0.337 0.000 1.186 124 T HN 0.143 nan 8.240 nan 0.000 0.504 125 R N 0.329 120.439 120.500 -0.650 0.000 2.774 125 R HA 0.615 4.956 4.340 0.000 0.000 0.272 125 R C -1.206 175.156 176.300 0.104 0.000 1.000 125 R CA -1.250 54.664 56.100 -0.310 0.000 0.906 125 R CB 1.205 31.450 30.300 -0.092 0.000 1.227 125 R HN 0.021 nan 8.270 nan 0.000 0.468 126 K N 1.669 122.197 120.400 0.213 0.000 2.530 126 K HA -0.053 4.268 4.320 0.000 0.000 0.280 126 K C -0.405 176.297 176.600 0.169 0.000 1.004 126 K CA 0.950 57.342 56.287 0.175 0.000 1.071 126 K CB -0.236 32.323 32.500 0.097 0.000 0.876 126 K HN 0.831 nan 8.250 nan 0.000 0.487 127 H N -1.582 117.530 119.070 0.070 0.000 2.932 127 H HA 0.534 5.090 4.556 0.000 0.000 0.307 127 H C -1.132 174.093 175.328 -0.172 0.000 1.391 127 H CA -1.068 54.979 56.048 -0.001 0.000 1.130 127 H CB 1.790 31.591 29.762 0.065 0.000 1.836 127 H HN 0.499 nan 8.280 nan 0.000 0.522 128 T N -0.318 114.203 114.554 -0.055 0.000 2.838 128 T HA 0.727 5.077 4.350 0.000 0.000 0.292 128 T C -0.895 173.824 174.700 0.032 0.000 1.113 128 T CA 0.105 62.007 62.100 -0.330 0.000 1.008 128 T CB 1.187 69.865 68.868 -0.318 0.000 1.259 128 T HN 1.196 nan 8.240 nan 0.000 0.520 129 S N 1.128 116.904 115.700 0.126 0.000 2.973 129 S HA 0.488 4.959 4.470 0.000 0.000 0.317 129 S C 0.518 175.225 174.600 0.179 0.000 1.196 129 S CA -0.782 57.521 58.200 0.171 0.000 0.894 129 S CB 0.595 63.918 63.200 0.206 0.000 1.292 129 S HN 0.606 nan 8.310 nan 0.000 0.614 130 N N 1.614 120.398 118.700 0.140 0.000 2.173 130 N HA 0.100 4.840 4.740 0.000 0.000 0.184 130 N C 0.001 175.599 175.510 0.146 0.000 1.025 130 N CA 0.993 54.108 53.050 0.109 0.000 0.852 130 N CB -0.549 37.962 38.487 0.040 0.000 0.998 130 N HN 0.711 nan 8.380 nan 0.000 0.427 131 N N 0.304 119.102 118.700 0.163 0.000 2.519 131 N HA 0.036 4.777 4.740 0.000 0.000 0.291 131 N C 0.374 175.934 175.510 0.083 0.000 1.107 131 N CA -0.287 52.844 53.050 0.135 0.000 0.904 131 N CB 1.620 40.157 38.487 0.084 0.000 1.500 131 N HN -0.144 nan 8.380 nan 0.000 0.510 132 L N 3.909 125.038 121.223 -0.156 0.000 1.997 132 L HA -0.134 4.206 4.340 0.000 0.000 0.216 132 L C 1.919 178.717 176.870 -0.120 0.000 1.074 132 L CA 2.107 56.691 54.840 -0.426 0.000 0.763 132 L CB -0.419 41.119 42.059 -0.868 0.000 0.890 132 L HN 0.625 nan 8.230 nan 0.000 0.434 133 E N -1.374 118.797 120.200 -0.048 0.000 2.072 133 E HA -0.253 4.097 4.350 0.000 0.000 0.191 133 E C 2.156 178.779 176.600 0.038 0.000 0.985 133 E CA 1.489 57.892 56.400 0.004 0.000 0.801 133 E CB -0.692 29.018 29.700 0.017 0.000 0.750 133 E HN 0.666 nan 8.360 nan 0.000 0.452 134 Y N 2.288 122.572 120.300 -0.027 0.000 2.114 134 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 134 Y C 2.420 178.302 175.900 -0.030 0.000 1.165 134 Y CA 2.383 60.474 58.100 -0.014 0.000 1.148 134 Y CB -0.539 37.920 38.460 -0.001 0.000 0.972 134 Y HN -0.013 nan 8.280 nan 0.000 0.504 135 T N 0.914 115.474 114.554 0.010 0.000 2.635 135 T HA -0.232 4.118 4.350 0.000 0.000 0.267 135 T C 1.773 176.367 174.700 -0.177 0.000 1.040 135 T CA 2.112 64.121 62.100 -0.152 0.000 1.156 135 T CB -0.247 68.485 68.868 -0.227 0.000 0.863 135 T HN 0.360 nan 8.240 nan 0.000 0.430 136 K N 0.708 121.088 120.400 -0.034 0.000 2.063 136 K HA -0.020 4.300 4.320 0.000 0.000 0.208 136 K C 2.425 179.010 176.600 -0.024 0.000 1.048 136 K CA 1.104 57.441 56.287 0.083 0.000 0.928 136 K CB -0.336 32.226 32.500 0.104 0.000 0.713 136 K HN 0.320 nan 8.250 nan 0.000 0.442 137 M N 0.783 120.318 119.600 -0.108 0.000 2.080 137 M HA -0.168 4.312 4.480 0.000 0.000 0.260 137 M C 1.941 178.127 176.300 -0.189 0.000 1.068 137 M CA 1.617 56.828 55.300 -0.148 0.000 1.109 137 M CB 0.089 32.571 32.600 -0.196 0.000 1.342 137 M HN -0.050 nan 8.290 nan 0.000 0.405 138 V N -0.897 118.833 119.914 -0.307 0.000 3.235 138 V HA -0.102 4.019 4.120 0.000 0.000 0.259 138 V C 0.288 176.294 176.094 -0.146 0.000 1.133 138 V CA 0.533 62.666 62.300 -0.279 0.000 1.128 138 V CB 0.048 31.570 31.823 -0.501 0.000 0.757 138 V HN 0.489 nan 8.190 nan 0.000 0.469 139 C N 1.246 120.479 119.300 -0.111 0.000 2.409 139 C HA 0.385 4.846 4.460 0.000 0.000 0.297 139 C C -0.888 174.116 174.990 0.024 0.000 1.083 139 C CA -1.019 57.972 59.018 -0.045 0.000 1.515 139 C CB 0.674 28.372 27.740 -0.070 0.000 1.869 139 C HN 0.326 nan 8.230 nan 0.000 0.413 140 P HA -0.131 nan 4.420 nan 0.000 0.213 140 P C 0.687 178.003 177.300 0.027 0.000 1.170 140 P CA 1.617 64.723 63.100 0.010 0.000 0.902 140 P CB 0.073 31.768 31.700 -0.007 0.000 0.789 141 N N -2.456 116.255 118.700 0.018 0.000 2.485 141 N HA -0.052 4.688 4.740 0.000 0.000 0.199 141 N C -0.119 175.423 175.510 0.053 0.000 1.236 141 N CA -0.040 53.015 53.050 0.009 0.000 0.852 141 N CB -0.733 37.736 38.487 -0.029 0.000 1.018 141 N HN 0.243 nan 8.380 nan 0.000 0.457 142 Y N 1.447 121.714 120.300 -0.055 0.000 2.383 142 Y HA 0.237 4.787 4.550 0.000 0.000 0.344 142 Y C 0.158 176.055 175.900 -0.006 0.000 0.986 142 Y CA -0.760 57.314 58.100 -0.043 0.000 1.175 142 Y CB 0.716 39.150 38.460 -0.044 0.000 1.152 142 Y HN -0.144 nan 8.280 nan 0.000 0.511 143 K N 4.371 124.512 120.400 -0.431 0.000 2.478 143 K HA 0.285 4.605 4.320 0.000 0.000 0.205 143 K C 1.023 177.368 176.600 -0.426 0.000 1.033 143 K CA 0.465 56.537 56.287 -0.358 0.000 1.091 143 K CB 0.923 33.338 32.500 -0.142 0.000 0.844 143 K HN 0.868 nan 8.250 nan 0.000 0.507 144 G N 1.956 110.232 108.800 -0.873 0.000 3.337 144 G HA2 -0.089 3.871 3.960 0.000 0.000 0.246 144 G HA3 -0.089 3.871 3.960 0.000 0.000 0.246 144 G C 1.107 176.076 174.900 0.116 0.000 1.131 144 G CA -0.164 44.818 45.100 -0.197 0.000 0.773 144 G HN 0.226 nan 8.290 nan 0.000 0.544 145 E N 1.827 121.952 120.200 -0.125 0.000 2.267 145 E HA -0.180 4.170 4.350 0.000 0.000 0.197 145 E C 1.360 178.037 176.600 0.128 0.000 0.998 145 E CA 0.754 57.246 56.400 0.154 0.000 0.830 145 E CB -0.252 29.492 29.700 0.074 0.000 0.751 145 E HN 0.323 nan 8.360 nan 0.000 0.491 146 K N -0.192 120.238 120.400 0.050 0.000 2.439 146 K HA -0.001 4.319 4.320 0.000 0.000 0.197 146 K C 1.468 177.890 176.600 -0.297 0.000 1.041 146 K CA 0.564 56.786 56.287 -0.108 0.000 0.970 146 K CB -0.159 32.236 32.500 -0.174 0.000 0.773 146 K HN 0.196 nan 8.250 nan 0.000 0.479 147 F N -0.258 119.732 119.950 0.066 0.000 2.746 147 F HA 0.068 4.595 4.527 0.000 0.000 0.297 147 F C 1.024 176.681 175.800 -0.238 0.000 1.113 147 F CA -0.682 57.314 58.000 -0.008 0.000 1.367 147 F CB -0.123 38.934 39.000 0.095 0.000 1.111 147 F HN -0.059 nan 8.300 nan 0.000 0.590 148 Y N 3.448 123.614 120.300 -0.224 0.000 2.526 148 Y HA 0.158 4.708 4.550 0.000 0.000 0.330 148 Y C 0.501 176.298 175.900 -0.171 0.000 1.156 148 Y CA -0.721 57.160 58.100 -0.365 0.000 1.419 148 Y CB 0.141 38.616 38.460 0.025 0.000 1.250 148 Y HN 0.251 nan 8.280 nan 0.000 0.540 149 E N 4.470 124.357 120.200 -0.522 0.000 2.320 149 E HA 0.221 4.571 4.350 0.000 0.000 0.264 149 E C -0.458 175.905 176.600 -0.395 0.000 0.923 149 E CA -0.928 55.312 56.400 -0.267 0.000 0.796 149 E CB 1.145 30.750 29.700 -0.158 0.000 1.262 149 E HN 0.551 nan 8.360 nan 0.000 0.428 150 L N 1.157 122.340 121.223 -0.067 0.000 2.191 150 L HA -0.038 4.303 4.340 0.000 0.000 0.212 150 L C 1.533 178.374 176.870 -0.049 0.000 1.103 150 L CA 2.269 57.119 54.840 0.017 0.000 0.769 150 L CB -2.445 39.654 42.059 0.066 0.000 0.908 150 L HN 1.060 nan 8.230 nan 0.000 0.438 151 G N 0.666 109.414 108.800 -0.088 0.000 2.561 151 G HA2 -0.319 3.641 3.960 0.000 0.000 0.289 151 G HA3 -0.319 3.641 3.960 0.000 0.000 0.289 151 G C -1.002 173.893 174.900 -0.008 0.000 1.169 151 G CA 0.262 45.327 45.100 -0.057 0.000 0.980 151 G HN 0.286 nan 8.290 nan 0.000 0.550 152 P HA 0.498 nan 4.420 nan 0.000 0.249 152 P C 0.168 177.493 177.300 0.041 0.000 1.229 152 P CA 1.725 64.844 63.100 0.031 0.000 0.788 152 P CB 0.213 31.948 31.700 0.059 0.000 1.072 153 A N -0.088 122.756 122.820 0.041 0.000 2.374 153 A HA 0.603 4.923 4.320 0.000 0.000 0.305 153 A C -1.102 176.502 177.584 0.033 0.000 1.053 153 A CA -0.529 51.552 52.037 0.074 0.000 0.726 153 A CB 1.972 21.045 19.000 0.122 0.000 1.229 153 A HN -0.112 nan 8.150 nan 0.000 0.431 154 V N 1.567 121.506 119.914 0.041 0.000 2.531 154 V HA 0.509 4.629 4.120 0.000 0.000 0.301 154 V C 0.167 176.282 176.094 0.036 0.000 1.034 154 V CA -0.457 61.853 62.300 0.016 0.000 0.865 154 V CB 1.996 33.808 31.823 -0.019 0.000 0.995 154 V HN 0.861 nan 8.190 nan 0.000 0.424 155 S N 3.114 118.823 115.700 0.015 0.000 2.422 155 S HA 0.423 4.894 4.470 0.000 0.000 0.308 155 S C -0.629 173.978 174.600 0.011 0.000 1.097 155 S CA -0.334 57.871 58.200 0.008 0.000 1.099 155 S CB 0.566 63.758 63.200 -0.014 0.000 0.976 155 S HN 0.918 nan 8.310 nan 0.000 0.471 156 D N 3.249 123.659 120.400 0.016 0.000 2.421 156 D HA 0.636 5.276 4.640 0.000 0.000 0.254 156 D C 0.583 176.883 176.300 0.000 0.000 1.238 156 D CA 0.266 54.276 54.000 0.017 0.000 0.919 156 D CB 0.654 41.475 40.800 0.036 0.000 1.152 156 D HN 0.625 nan 8.370 nan 0.000 0.552 157 A N 4.091 126.907 122.820 -0.007 0.000 5.318 157 A HA -0.364 3.956 4.320 0.000 0.000 0.329 157 A C 1.201 178.771 177.584 -0.023 0.000 1.789 157 A CA 1.610 53.637 52.037 -0.017 0.000 0.711 157 A CB -1.449 17.539 19.000 -0.020 0.000 1.398 157 A HN 0.852 nan 8.150 nan 0.000 0.392 158 N N 0.521 119.203 118.700 -0.030 0.000 2.362 158 N HA 0.362 5.102 4.740 0.000 0.000 0.204 158 N C -0.244 175.248 175.510 -0.031 0.000 1.166 158 N CA 1.119 54.149 53.050 -0.034 0.000 0.831 158 N CB 0.016 38.479 38.487 -0.041 0.000 1.008 158 N HN 1.039 nan 8.380 nan 0.000 0.472 159 L N -0.146 121.066 121.223 -0.018 0.000 2.410 159 L HA 0.567 4.907 4.340 0.000 0.000 0.270 159 L C -1.409 175.477 176.870 0.027 0.000 0.983 159 L CA -0.832 54.008 54.840 -0.000 0.000 0.822 159 L CB 2.319 44.374 42.059 -0.006 0.000 1.285 159 L HN -0.179 nan 8.230 nan 0.000 0.409 160 V N 3.369 123.317 119.914 0.057 0.000 2.495 160 V HA 0.769 4.889 4.120 0.000 0.000 0.298 160 V C -0.107 176.098 176.094 0.185 0.000 1.031 160 V CA -0.137 62.224 62.300 0.101 0.000 0.871 160 V CB 2.015 33.874 31.823 0.061 0.000 0.988 160 V HN 0.911 nan 8.190 nan 0.000 0.432 161 T N 1.565 116.218 114.554 0.165 0.000 2.907 161 T HA 0.949 5.299 4.350 0.000 0.000 0.292 161 T C -0.586 174.186 174.700 0.121 0.000 1.043 161 T CA -0.517 61.663 62.100 0.133 0.000 1.003 161 T CB 2.256 71.174 68.868 0.084 0.000 1.084 161 T HN 1.262 nan 8.240 nan 0.000 0.483 162 A N 1.463 124.294 122.820 0.018 0.000 2.606 162 A HA 0.830 5.150 4.320 0.000 0.000 0.293 162 A C 0.009 177.552 177.584 -0.068 0.000 1.082 162 A CA -0.684 51.350 52.037 -0.004 0.000 0.685 162 A CB 1.267 20.276 19.000 0.016 0.000 1.284 162 A HN 1.644 nan 8.150 nan 0.000 0.408 163 S N 0.292 115.988 115.700 -0.007 0.000 2.580 163 S HA 0.452 4.922 4.470 0.000 0.000 0.274 163 S C 1.264 175.879 174.600 0.025 0.000 1.329 163 S CA 0.192 58.402 58.200 0.016 0.000 1.036 163 S CB 1.172 64.410 63.200 0.062 0.000 0.919 163 S HN 1.950 nan 8.310 nan 0.000 0.515 164 G N 1.412 110.250 108.800 0.063 0.000 2.479 164 G HA2 -0.151 3.809 3.960 0.000 0.000 0.220 164 G HA3 -0.151 3.809 3.960 0.000 0.000 0.220 164 G C 1.154 176.279 174.900 0.376 0.000 1.115 164 G CA 0.901 46.107 45.100 0.176 0.000 0.757 164 G HN 1.030 nan 8.290 nan 0.000 0.560 165 I N -2.196 118.517 120.570 0.238 0.000 3.444 165 I HA 0.460 4.630 4.170 0.000 0.000 0.287 165 I C 1.269 177.492 176.117 0.176 0.000 1.302 165 I CA 0.511 61.924 61.300 0.188 0.000 1.368 165 I CB 0.237 38.290 38.000 0.089 0.000 1.048 165 I HN 0.079 nan 8.210 nan 0.000 0.487 166 A N 2.511 125.441 122.820 0.183 0.000 3.214 166 A HA 0.502 4.822 4.320 0.000 0.000 0.304 166 A C -1.590 176.138 177.584 0.240 0.000 0.969 166 A CA -0.975 51.169 52.037 0.179 0.000 0.986 166 A CB -0.322 18.760 19.000 0.136 0.000 1.073 166 A HN 0.190 nan 8.150 nan 0.000 0.487 167 P HA -0.124 nan 4.420 nan 0.000 0.223 167 P C 1.497 179.006 177.300 0.349 0.000 1.151 167 P CA 0.629 63.976 63.100 0.412 0.000 0.787 167 P CB 0.283 32.299 31.700 0.527 0.000 0.788 168 L N -0.465 120.844 121.223 0.142 0.000 2.044 168 L HA -0.140 4.201 4.340 0.000 0.000 0.205 168 L C 2.578 179.611 176.870 0.272 0.000 1.075 168 L CA 1.642 56.484 54.840 0.003 0.000 0.747 168 L CB -0.655 41.301 42.059 -0.171 0.000 0.903 168 L HN -0.090 nan 8.230 nan 0.000 0.435 169 E N -0.409 119.953 120.200 0.269 0.000 2.051 169 E HA -0.246 4.104 4.350 0.000 0.000 0.192 169 E C 1.762 178.473 176.600 0.184 0.000 0.991 169 E CA 1.262 57.767 56.400 0.175 0.000 0.799 169 E CB -0.320 29.462 29.700 0.136 0.000 0.748 169 E HN 0.300 nan 8.360 nan 0.000 0.449 170 F N 1.347 121.349 119.950 0.086 0.000 2.065 170 F HA -0.258 4.269 4.527 0.000 0.000 0.298 170 F C 2.131 177.980 175.800 0.081 0.000 1.112 170 F CA 1.734 59.781 58.000 0.078 0.000 1.212 170 F CB -0.783 38.282 39.000 0.107 0.000 0.975 170 F HN 0.027 nan 8.300 nan 0.000 0.476 171 A N 0.564 123.458 122.820 0.123 0.000 1.940 171 A HA -0.256 4.064 4.320 0.000 0.000 0.219 171 A C 2.459 179.981 177.584 -0.103 0.000 1.176 171 A CA 1.956 53.989 52.037 -0.008 0.000 0.631 171 A CB -0.957 18.236 19.000 0.321 0.000 0.814 171 A HN 0.611 nan 8.150 nan 0.000 0.446 172 M N -1.163 118.465 119.600 0.046 0.000 2.254 172 M HA -0.096 4.384 4.480 0.000 0.000 0.265 172 M C 1.697 177.901 176.300 -0.160 0.000 1.066 172 M CA 1.482 56.757 55.300 -0.042 0.000 1.123 172 M CB -0.267 32.361 32.600 0.046 0.000 1.388 172 M HN 0.340 nan 8.290 nan 0.000 0.425 173 E N -0.032 120.087 120.200 -0.135 0.000 2.072 173 E HA -0.116 4.235 4.350 0.000 0.000 0.190 173 E C 2.091 178.580 176.600 -0.185 0.000 0.982 173 E CA 1.223 57.544 56.400 -0.131 0.000 0.803 173 E CB -0.511 29.151 29.700 -0.065 0.000 0.755 173 E HN 0.393 nan 8.360 nan 0.000 0.453 174 V N 1.782 121.534 119.914 -0.270 0.000 2.295 174 V HA -0.243 3.877 4.120 0.000 0.000 0.246 174 V C 2.609 178.538 176.094 -0.275 0.000 1.049 174 V CA 1.379 63.507 62.300 -0.287 0.000 1.024 174 V CB -0.671 30.907 31.823 -0.409 0.000 0.648 174 V HN 0.183 nan 8.190 nan 0.000 0.447 175 L N -0.071 120.944 121.223 -0.346 0.000 2.042 175 L HA -0.255 4.085 4.340 0.000 0.000 0.210 175 L C 2.626 179.285 176.870 -0.351 0.000 1.076 175 L CA 2.173 56.748 54.840 -0.441 0.000 0.749 175 L CB -0.672 40.946 42.059 -0.734 0.000 0.893 175 L HN 0.338 nan 8.230 nan 0.000 0.432 176 K N 0.720 120.951 120.400 -0.281 0.000 2.026 176 K HA -0.256 4.065 4.320 0.000 0.000 0.208 176 K C 2.247 178.753 176.600 -0.157 0.000 1.048 176 K CA 1.605 57.770 56.287 -0.203 0.000 0.929 176 K CB 0.039 32.445 32.500 -0.156 0.000 0.713 176 K HN -0.056 nan 8.250 nan 0.000 0.439 177 K N 1.510 121.822 120.400 -0.146 0.000 2.103 177 K HA -0.136 4.184 4.320 0.000 0.000 0.207 177 K C 1.841 178.371 176.600 -0.116 0.000 1.048 177 K CA 1.833 58.052 56.287 -0.112 0.000 0.930 177 K CB -0.256 32.184 32.500 -0.101 0.000 0.716 177 K HN 0.504 nan 8.250 nan 0.000 0.444 178 I N -3.157 117.323 120.570 -0.149 0.000 3.728 178 I HA 0.166 4.336 4.170 0.000 0.000 0.307 178 I C -0.347 175.669 176.117 -0.168 0.000 1.276 178 I CA 0.321 61.533 61.300 -0.147 0.000 1.285 178 I CB -0.152 37.758 38.000 -0.149 0.000 1.038 178 I HN 0.051 nan 8.210 nan 0.000 0.445 179 D N 1.109 121.405 120.400 -0.173 0.000 2.746 179 D HA -0.145 4.495 4.640 0.000 0.000 0.241 179 D C 0.525 176.718 176.300 -0.178 0.000 1.140 179 D CA 0.685 54.597 54.000 -0.147 0.000 0.707 179 D CB -0.825 39.913 40.800 -0.105 0.000 1.034 179 D HN 0.248 nan 8.370 nan 0.000 0.423 180 V N 0.245 120.019 119.914 -0.233 0.000 3.570 180 V HA 0.264 4.384 4.120 0.000 0.000 0.257 180 V C 0.779 176.796 176.094 -0.129 0.000 1.272 180 V CA 0.255 62.309 62.300 -0.411 0.000 1.079 180 V CB 0.024 31.403 31.823 -0.741 0.000 0.829 180 V HN 0.195 nan 8.190 nan 0.000 0.454 181 F N 1.092 120.871 119.950 -0.285 0.000 2.483 181 F HA 0.569 5.096 4.527 0.000 0.000 0.329 181 F C 0.873 176.603 175.800 -0.117 0.000 1.064 181 F CA -1.484 56.431 58.000 -0.142 0.000 0.986 181 F CB 1.227 40.156 39.000 -0.119 0.000 1.218 181 F HN -0.111 nan 8.300 nan 0.000 0.484 182 T N 1.254 115.856 114.554 0.081 0.000 2.913 182 T HA 0.202 4.552 4.350 0.000 0.000 0.297 182 T C 1.215 175.937 174.700 0.038 0.000 1.029 182 T CA -0.579 61.541 62.100 0.033 0.000 1.104 182 T CB 0.667 69.541 68.868 0.010 0.000 0.964 182 T HN 0.572 nan 8.240 nan 0.000 0.532 183 L N 2.479 123.701 121.223 -0.002 0.000 2.021 183 L HA -0.093 4.247 4.340 0.000 0.000 0.215 183 L C 2.310 179.156 176.870 -0.040 0.000 1.074 183 L CA 2.226 57.029 54.840 -0.062 0.000 0.760 183 L CB -1.088 40.972 42.059 0.002 0.000 0.889 183 L HN 0.906 nan 8.230 nan 0.000 0.433 184 D N -0.517 119.917 120.400 0.058 0.000 2.126 184 D HA -0.267 4.373 4.640 0.000 0.000 0.190 184 D C 2.017 178.388 176.300 0.120 0.000 1.001 184 D CA 1.918 55.983 54.000 0.109 0.000 0.841 184 D CB 0.022 40.866 40.800 0.073 0.000 0.949 184 D HN 0.537 nan 8.370 nan 0.000 0.446 185 A N 0.295 123.168 122.820 0.088 0.000 1.930 185 A HA -0.138 4.182 4.320 0.000 0.000 0.217 185 A C 2.198 179.949 177.584 0.278 0.000 1.175 185 A CA 0.997 53.099 52.037 0.107 0.000 0.627 185 A CB -0.571 18.427 19.000 -0.004 0.000 0.815 185 A HN 0.317 nan 8.150 nan 0.000 0.443 186 L N -0.896 120.478 121.223 0.251 0.000 2.044 186 L HA -0.114 4.227 4.340 0.000 0.000 0.205 186 L C 2.346 179.369 176.870 0.255 0.000 1.075 186 L CA 2.050 57.036 54.840 0.243 0.000 0.747 186 L CB -0.727 41.265 42.059 -0.112 0.000 0.903 186 L HN 0.488 nan 8.230 nan 0.000 0.435 187 H N -0.834 118.389 119.070 0.256 0.000 2.387 187 H HA -0.043 4.513 4.556 0.000 0.000 0.299 187 H C 2.324 177.784 175.328 0.221 0.000 1.090 187 H CA 1.431 57.617 56.048 0.230 0.000 1.332 187 H CB -0.556 29.299 29.762 0.155 0.000 1.386 187 H HN 0.399 nan 8.280 nan 0.000 0.516 188 S N 0.395 116.296 115.700 0.335 0.000 2.348 188 S HA -0.188 4.283 4.470 0.000 0.000 0.221 188 S C 1.976 176.709 174.600 0.221 0.000 1.033 188 S CA 1.097 59.465 58.200 0.280 0.000 1.010 188 S CB -0.688 62.646 63.200 0.224 0.000 0.891 188 S HN 0.569 nan 8.310 nan 0.000 0.442 189 W N 1.746 123.120 121.300 0.122 0.000 2.301 189 W HA -0.323 4.337 4.660 -0.000 0.000 0.325 189 W C 2.287 178.878 176.519 0.120 0.000 1.250 189 W CA 1.864 59.305 57.345 0.159 0.000 1.261 189 W CB -0.962 28.700 29.460 0.336 0.000 1.157 189 W HN 0.354 nan 8.180 nan 0.000 0.473 190 Y N 1.794 122.228 120.300 0.223 0.000 2.128 190 Y HA -0.303 4.247 4.550 0.000 0.000 0.284 190 Y C 2.321 178.061 175.900 -0.266 0.000 1.154 190 Y CA 2.633 60.688 58.100 -0.074 0.000 1.149 190 Y CB -1.084 37.485 38.460 0.181 0.000 0.976 190 Y HN -0.043 nan 8.280 nan 0.000 0.505 191 N N 0.461 118.935 118.700 -0.376 0.000 2.142 191 N HA -0.170 4.570 4.740 0.000 0.000 0.186 191 N C 1.900 176.987 175.510 -0.704 0.000 1.023 191 N CA 1.357 53.944 53.050 -0.771 0.000 0.852 191 N CB -0.767 36.957 38.487 -1.272 0.000 0.998 191 N HN 0.416 nan 8.380 nan 0.000 0.424 192 L N 2.049 123.047 121.223 -0.375 0.000 1.997 192 L HA -0.152 4.188 4.340 0.000 0.000 0.216 192 L C 1.579 178.342 176.870 -0.177 0.000 1.074 192 L CA 1.800 56.573 54.840 -0.111 0.000 0.763 192 L CB -0.899 41.162 42.059 0.002 0.000 0.890 192 L HN 0.188 nan 8.230 nan 0.000 0.434 193 N N -0.951 117.509 118.700 -0.401 0.000 2.300 193 N HA -0.125 4.615 4.740 0.000 0.000 0.179 193 N C 1.745 177.060 175.510 -0.326 0.000 1.016 193 N CA 0.635 53.477 53.050 -0.348 0.000 0.876 193 N CB -0.010 38.070 38.487 -0.678 0.000 0.979 193 N HN 0.294 nan 8.380 nan 0.000 0.432 194 K N 0.480 120.528 120.400 -0.586 0.000 2.103 194 K HA 0.013 4.333 4.320 0.000 0.000 0.204 194 K C 1.784 178.077 176.600 -0.512 0.000 1.052 194 K CA 1.015 56.961 56.287 -0.568 0.000 0.945 194 K CB -0.343 31.681 32.500 -0.793 0.000 0.722 194 K HN 0.077 nan 8.250 nan 0.000 0.443 195 T N -1.585 112.703 114.554 -0.444 0.000 3.038 195 T HA 0.013 4.363 4.350 0.000 0.000 0.244 195 T C -0.347 174.220 174.700 -0.222 0.000 1.016 195 T CA 0.117 62.024 62.100 -0.323 0.000 1.098 195 T CB 0.110 68.851 68.868 -0.212 0.000 0.954 195 T HN 0.264 nan 8.240 nan 0.000 0.469 196 H N 0.360 119.391 119.070 -0.065 0.000 3.415 196 H HA -0.094 4.463 4.556 0.000 0.000 0.213 196 H C 0.077 175.419 175.328 0.023 0.000 1.091 196 H CA 0.550 56.579 56.048 -0.031 0.000 1.182 196 H CB -2.052 27.684 29.762 -0.043 0.000 1.160 196 H HN 0.414 nan 8.280 nan 0.000 0.319 197 K N 1.718 122.241 120.400 0.206 0.000 2.312 197 K HA 0.124 4.444 4.320 0.000 0.000 0.287 197 K C -1.532 175.156 176.600 0.146 0.000 1.062 197 K CA -1.462 54.935 56.287 0.183 0.000 0.934 197 K CB 1.036 33.673 32.500 0.228 0.000 1.027 197 K HN -0.057 nan 8.250 nan 0.000 0.478 198 P HA -0.266 nan 4.420 nan 0.000 0.217 198 P C 0.361 177.636 177.300 -0.042 0.000 1.151 198 P CA 1.426 64.499 63.100 -0.045 0.000 0.849 198 P CB 0.195 31.931 31.700 0.060 0.000 0.787 199 E N -1.276 118.930 120.200 0.009 0.000 2.113 199 E HA -0.271 4.079 4.350 0.000 0.000 0.210 199 E C 1.919 178.458 176.600 -0.103 0.000 1.040 199 E CA 1.712 58.069 56.400 -0.072 0.000 0.847 199 E CB -1.135 28.294 29.700 -0.450 0.000 0.755 199 E HN 0.392 nan 8.360 nan 0.000 0.459 200 Y N -0.575 119.771 120.300 0.076 0.000 2.314 200 Y HA -0.093 4.457 4.550 0.000 0.000 0.293 200 Y C 2.098 177.999 175.900 0.001 0.000 1.129 200 Y CA 0.725 58.853 58.100 0.046 0.000 1.201 200 Y CB -0.539 37.941 38.460 0.033 0.000 0.999 200 Y HN 0.075 nan 8.280 nan 0.000 0.541 201 F N -0.161 119.764 119.950 -0.042 0.000 2.095 201 F HA -0.243 4.284 4.527 0.000 0.000 0.298 201 F C 1.689 177.374 175.800 -0.192 0.000 1.104 201 F CA 1.430 59.305 58.000 -0.207 0.000 1.232 201 F CB -0.629 38.121 39.000 -0.416 0.000 0.987 201 F HN -0.051 nan 8.300 nan 0.000 0.475 202 F N 0.642 120.556 119.950 -0.059 0.000 2.163 202 F HA -0.098 4.429 4.527 -0.000 0.000 0.297 202 F C 2.570 178.277 175.800 -0.154 0.000 1.094 202 F CA 1.319 59.230 58.000 -0.149 0.000 1.290 202 F CB -1.420 37.577 39.000 -0.004 0.000 1.017 202 F HN -0.024 nan 8.300 nan 0.000 0.483 203 Q N 0.010 119.870 119.800 0.100 0.000 2.062 203 Q HA -0.265 4.075 4.340 0.000 0.000 0.209 203 Q C 2.270 178.260 176.000 -0.016 0.000 0.996 203 Q CA 1.993 57.828 55.803 0.055 0.000 0.859 203 Q CB -0.729 28.073 28.738 0.107 0.000 0.920 203 Q HN 0.341 nan 8.270 nan 0.000 0.415 204 L N -0.029 121.150 121.223 -0.073 0.000 2.081 204 L HA -0.228 4.113 4.340 0.000 0.000 0.212 204 L C 2.048 178.744 176.870 -0.290 0.000 1.080 204 L CA 1.764 56.492 54.840 -0.188 0.000 0.754 204 L CB -0.263 41.645 42.059 -0.252 0.000 0.893 204 L HN 0.284 nan 8.230 nan 0.000 0.433 205 M N -0.767 118.617 119.600 -0.360 0.000 2.236 205 M HA -0.078 4.402 4.480 0.000 0.000 0.266 205 M C 1.973 178.198 176.300 -0.125 0.000 1.070 205 M CA 1.020 56.148 55.300 -0.285 0.000 1.137 205 M CB -1.511 30.872 32.600 -0.361 0.000 1.378 205 M HN 0.332 nan 8.290 nan 0.000 0.426 206 N N 0.220 118.874 118.700 -0.077 0.000 2.137 206 N HA -0.117 4.624 4.740 0.000 0.000 0.190 206 N C 1.705 177.193 175.510 -0.037 0.000 1.017 206 N CA 1.398 54.427 53.050 -0.034 0.000 0.859 206 N CB -0.454 38.029 38.487 -0.008 0.000 1.002 206 N HN 0.240 nan 8.380 nan 0.000 0.428 207 S N 0.138 115.806 115.700 -0.053 0.000 2.524 207 S HA 0.249 4.719 4.470 0.000 0.000 0.216 207 S C 1.883 176.445 174.600 -0.063 0.000 0.987 207 S CA -0.314 57.862 58.200 -0.039 0.000 0.909 207 S CB 0.244 63.434 63.200 -0.016 0.000 0.781 207 S HN 0.228 nan 8.310 nan 0.000 0.521 208 I N 1.059 121.574 120.570 -0.092 0.000 2.076 208 I HA -0.107 4.063 4.170 0.000 0.000 0.237 208 I C 0.834 176.928 176.117 -0.039 0.000 1.059 208 I CA 1.005 62.260 61.300 -0.075 0.000 1.317 208 I CB -0.369 37.608 38.000 -0.040 0.000 1.037 208 I HN 0.257 nan 8.210 nan 0.000 0.398 209 N N 0.000 118.683 118.700 -0.028 0.000 1.763 209 N HA 0.000 4.740 4.740 0.000 0.000 0.220 209 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 209 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667