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 1ojq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETKNFTDLV EATKWGNSLI KSAKYSSKDK MAIYNYTKNS SPINTPLRSA DATA SEQUENCE NGDVNKLSEN IQEQVRQLDS TISKSVTPDS VYVYRLLNLD YLSSITGFTR DATA SEQUENCE EDLHMLQQTN NGQYNEALVS KLNNLMNSRI YRENGYSSTQ LVSGAALAGR DATA SEQUENCE PIELKLELPK GTKAAYIDSK ELTAYPGQQE VLLPRGTEYA VGSVKLSDNK DATA SEQUENCE RKIIITAVVF KK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 E N 0.663 120.862 120.200 -0.003 0.000 2.408 2 E HA 0.474 4.864 4.350 0.067 0.000 0.259 2 E C 0.005 176.585 176.600 -0.032 0.000 1.110 2 E CA 0.375 56.765 56.400 -0.018 0.000 0.929 2 E CB 0.447 30.131 29.700 -0.026 0.000 0.971 2 E HN 0.506 nan 8.360 nan 0.000 0.438 3 T N 3.188 117.712 114.554 -0.050 0.000 2.869 3 T HA 0.185 4.575 4.350 0.067 0.000 0.295 3 T C 0.015 174.638 174.700 -0.128 0.000 0.987 3 T CA -0.686 61.359 62.100 -0.092 0.000 1.109 3 T CB 0.440 69.243 68.868 -0.108 0.000 0.932 3 T HN 0.109 nan 8.240 nan 0.000 0.518 4 K N 3.567 123.835 120.400 -0.219 0.000 2.144 4 K HA 0.319 4.679 4.320 0.067 0.000 0.270 4 K C -0.062 176.301 176.600 -0.394 0.000 1.005 4 K CA -0.478 55.548 56.287 -0.435 0.000 0.932 4 K CB 0.916 32.989 32.500 -0.713 0.000 1.021 4 K HN 0.580 nan 8.250 nan 0.000 0.462 5 N N 2.504 120.893 118.700 -0.518 0.000 2.519 5 N HA 0.240 5.020 4.740 0.067 0.000 0.291 5 N C -1.598 173.667 175.510 -0.409 0.000 1.107 5 N CA -0.339 52.559 53.050 -0.254 0.000 0.904 5 N CB 0.779 39.250 38.487 -0.027 0.000 1.500 5 N HN 0.204 nan 8.380 nan 0.000 0.510 6 F N 1.249 121.192 119.950 -0.012 0.000 2.420 6 F HA 0.306 4.873 4.527 0.067 0.000 0.342 6 F C 1.775 177.560 175.800 -0.025 0.000 1.113 6 F CA -0.299 57.681 58.000 -0.034 0.000 1.059 6 F CB 2.044 41.015 39.000 -0.048 0.000 1.128 6 F HN 0.465 nan 8.300 nan 0.000 0.475 7 T N -3.155 111.478 114.554 0.131 0.000 2.959 7 T HA 0.092 4.482 4.350 0.067 0.000 0.254 7 T C -0.040 174.704 174.700 0.072 0.000 1.003 7 T CA -0.136 61.997 62.100 0.056 0.000 0.950 7 T CB 0.040 68.907 68.868 -0.001 0.000 1.090 7 T HN 0.368 nan 8.240 nan 0.000 0.503 8 D N 1.226 121.700 120.400 0.123 0.000 2.317 8 D HA 0.335 5.015 4.640 0.067 0.000 0.234 8 D C 1.245 177.602 176.300 0.096 0.000 1.112 8 D CA -0.667 53.391 54.000 0.098 0.000 0.840 8 D CB 1.076 41.937 40.800 0.102 0.000 1.078 8 D HN 0.122 nan 8.370 nan 0.000 0.486 9 L N 3.243 124.501 121.223 0.060 0.000 2.081 9 L HA -0.198 4.182 4.340 0.067 0.000 0.212 9 L C 2.296 179.187 176.870 0.036 0.000 1.080 9 L CA 0.795 55.662 54.840 0.045 0.000 0.754 9 L CB -0.208 41.876 42.059 0.041 0.000 0.893 9 L HN 0.371 nan 8.230 nan 0.000 0.433 10 V N -0.642 119.298 119.914 0.044 0.000 2.358 10 V HA -0.208 3.952 4.120 0.067 0.000 0.246 10 V C 2.483 178.599 176.094 0.037 0.000 1.047 10 V CA 1.544 63.868 62.300 0.040 0.000 1.035 10 V CB -0.408 31.441 31.823 0.043 0.000 0.658 10 V HN 0.424 nan 8.190 nan 0.000 0.452 11 E N 0.330 120.575 120.200 0.075 0.000 2.107 11 E HA -0.108 4.282 4.350 0.067 0.000 0.191 11 E C 2.365 178.915 176.600 -0.082 0.000 0.982 11 E CA 1.322 57.795 56.400 0.121 0.000 0.809 11 E CB -0.417 29.458 29.700 0.292 0.000 0.756 11 E HN 0.561 nan 8.360 nan 0.000 0.459 12 A N 0.990 123.639 122.820 -0.285 0.000 1.902 12 A HA -0.166 4.194 4.320 0.067 0.000 0.217 12 A C 2.464 179.797 177.584 -0.418 0.000 1.181 12 A CA 2.042 53.600 52.037 -0.799 0.000 0.623 12 A CB -0.940 17.790 19.000 -0.450 0.000 0.818 12 A HN 0.207 nan 8.150 nan 0.000 0.443 13 T N -0.480 113.982 114.554 -0.154 0.000 2.720 13 T HA -0.163 4.227 4.350 0.067 0.000 0.268 13 T C 1.989 176.602 174.700 -0.146 0.000 1.037 13 T CA 1.770 63.826 62.100 -0.073 0.000 1.144 13 T CB -0.185 68.711 68.868 0.046 0.000 0.864 13 T HN 0.621 nan 8.240 nan 0.000 0.444 14 K N -0.616 119.736 120.400 -0.080 0.000 2.026 14 K HA -0.167 4.193 4.320 0.067 0.000 0.208 14 K C 2.176 178.736 176.600 -0.066 0.000 1.048 14 K CA 1.512 57.775 56.287 -0.039 0.000 0.929 14 K CB -0.288 32.231 32.500 0.032 0.000 0.713 14 K HN 0.452 nan 8.250 nan 0.000 0.439 15 W N 0.868 122.004 121.300 -0.273 0.000 2.354 15 W HA -0.073 4.607 4.660 0.034 0.000 0.315 15 W C 1.938 178.213 176.519 -0.407 0.000 1.206 15 W CA 2.306 59.499 57.345 -0.253 0.000 1.290 15 W CB -0.771 28.559 29.460 -0.217 0.000 1.152 15 W HN 0.218 nan 8.180 nan 0.000 0.489 16 G N 0.054 108.550 108.800 -0.507 0.000 2.440 16 G HA2 -0.378 3.622 3.960 0.067 0.000 0.218 16 G HA3 -0.378 3.622 3.960 0.067 0.000 0.218 16 G C 1.253 175.692 174.900 -0.768 0.000 1.154 16 G CA 1.343 45.673 45.100 -1.284 0.000 0.767 16 G HN 0.462 nan 8.290 nan 0.000 0.552 17 N N 0.486 118.928 118.700 -0.430 0.000 2.272 17 N HA -0.143 4.637 4.740 0.067 0.000 0.185 17 N C 2.468 177.873 175.510 -0.174 0.000 1.014 17 N CA 1.154 54.125 53.050 -0.133 0.000 0.870 17 N CB -0.047 38.404 38.487 -0.061 0.000 0.975 17 N HN 0.487 nan 8.380 nan 0.000 0.433 18 S N 0.437 115.967 115.700 -0.284 0.000 2.406 18 S HA -0.037 4.473 4.470 0.067 0.000 0.228 18 S C 1.807 176.223 174.600 -0.308 0.000 1.020 18 S CA 0.555 58.586 58.200 -0.283 0.000 0.965 18 S CB -0.221 62.780 63.200 -0.332 0.000 0.798 18 S HN 0.086 nan 8.310 nan 0.000 0.488 19 L N 1.320 122.314 121.223 -0.382 0.000 2.093 19 L HA 0.187 4.567 4.340 0.067 0.000 0.208 19 L C 2.468 179.222 176.870 -0.193 0.000 1.085 19 L CA 1.266 55.939 54.840 -0.280 0.000 0.755 19 L CB -0.631 41.285 42.059 -0.237 0.000 0.904 19 L HN 0.329 nan 8.230 nan 0.000 0.435 20 I N -0.633 119.867 120.570 -0.118 0.000 2.226 20 I HA -0.329 3.881 4.170 0.067 0.000 0.245 20 I C 2.580 178.547 176.117 -0.249 0.000 1.100 20 I CA 1.227 62.438 61.300 -0.148 0.000 1.374 20 I CB -0.307 37.729 38.000 0.061 0.000 1.057 20 I HN 0.263 nan 8.210 nan 0.000 0.413 21 K N 1.126 121.428 120.400 -0.163 0.000 2.074 21 K HA -0.246 4.114 4.320 0.067 0.000 0.209 21 K C 2.271 178.767 176.600 -0.175 0.000 1.048 21 K CA 2.168 58.367 56.287 -0.146 0.000 0.926 21 K CB -0.122 32.310 32.500 -0.114 0.000 0.713 21 K HN 0.392 nan 8.250 nan 0.000 0.444 22 S N -0.298 115.288 115.700 -0.190 0.000 2.423 22 S HA -0.031 4.479 4.470 0.067 0.000 0.231 22 S C 2.045 176.527 174.600 -0.197 0.000 1.014 22 S CA 0.747 58.847 58.200 -0.167 0.000 0.965 22 S CB -0.075 63.033 63.200 -0.154 0.000 0.785 22 S HN 0.393 nan 8.310 nan 0.000 0.495 23 A N 1.633 124.261 122.820 -0.321 0.000 2.067 23 A HA 0.222 4.582 4.320 0.067 0.000 0.217 23 A C 1.000 178.381 177.584 -0.338 0.000 1.156 23 A CA 0.544 52.342 52.037 -0.399 0.000 0.683 23 A CB -0.600 17.910 19.000 -0.818 0.000 0.808 23 A HN 0.570 nan 8.150 nan 0.000 0.455 24 K N -0.908 119.309 120.400 -0.305 0.000 3.257 24 K HA -0.206 4.154 4.320 0.067 0.000 0.270 24 K C -1.161 175.413 176.600 -0.044 0.000 0.984 24 K CA 0.481 56.683 56.287 -0.141 0.000 0.739 24 K CB -2.154 30.304 32.500 -0.071 0.000 1.351 24 K HN 0.683 nan 8.250 nan 0.000 0.463 25 Y N 0.898 121.199 120.300 0.000 0.000 2.610 25 Y HA -0.069 4.515 4.550 0.057 0.000 0.332 25 Y C 1.718 177.618 175.900 0.001 0.000 1.201 25 Y CA 0.017 58.119 58.100 0.002 0.000 1.465 25 Y CB 0.554 39.018 38.460 0.007 0.000 1.283 25 Y HN 0.380 nan 8.280 nan 0.000 0.563 26 S N 0.269 116.080 115.700 0.184 0.000 2.681 26 S HA 0.062 4.572 4.470 0.067 0.000 0.270 26 S C 1.343 175.980 174.600 0.061 0.000 1.209 26 S CA -0.311 57.943 58.200 0.091 0.000 0.988 26 S CB 1.473 64.710 63.200 0.062 0.000 1.006 26 S HN 0.772 nan 8.310 nan 0.000 0.558 27 S N 0.498 116.217 115.700 0.032 0.000 2.382 27 S HA -0.126 4.384 4.470 0.067 0.000 0.228 27 S C 1.774 176.371 174.600 -0.005 0.000 1.027 27 S CA 1.115 59.320 58.200 0.009 0.000 0.991 27 S CB -0.604 62.597 63.200 0.002 0.000 0.823 27 S HN 0.658 nan 8.310 nan 0.000 0.469 28 K N 0.764 121.164 120.400 0.000 0.000 2.097 28 K HA -0.068 4.292 4.320 0.067 0.000 0.205 28 K C 1.715 178.295 176.600 -0.033 0.000 1.050 28 K CA 1.341 57.622 56.287 -0.010 0.000 0.938 28 K CB -0.557 31.944 32.500 0.001 0.000 0.718 28 K HN 0.480 nan 8.250 nan 0.000 0.442 29 D N 0.946 121.323 120.400 -0.039 0.000 2.104 29 D HA -0.166 4.514 4.640 0.067 0.000 0.194 29 D C 1.839 178.008 176.300 -0.219 0.000 0.994 29 D CA 1.249 55.171 54.000 -0.130 0.000 0.830 29 D CB 0.044 40.788 40.800 -0.094 0.000 0.959 29 D HN 0.215 nan 8.370 nan 0.000 0.452 30 K N 0.222 120.535 120.400 -0.146 0.000 2.057 30 K HA -0.102 4.258 4.320 0.067 0.000 0.207 30 K C 2.212 178.782 176.600 -0.049 0.000 1.049 30 K CA 0.704 56.919 56.287 -0.120 0.000 0.931 30 K CB -0.203 32.268 32.500 -0.047 0.000 0.714 30 K HN 0.178 nan 8.250 nan 0.000 0.440 31 M N 0.718 120.298 119.600 -0.033 0.000 2.117 31 M HA -0.163 4.357 4.480 0.067 0.000 0.262 31 M C 2.183 178.501 176.300 0.031 0.000 1.065 31 M CA 1.705 57.008 55.300 0.006 0.000 1.114 31 M CB -0.135 32.460 32.600 -0.008 0.000 1.361 31 M HN 0.156 nan 8.290 nan 0.000 0.408 32 A N 0.847 123.655 122.820 -0.019 0.000 1.877 32 A HA -0.146 4.214 4.320 0.067 0.000 0.216 32 A C 1.955 179.523 177.584 -0.026 0.000 1.186 32 A CA 1.801 53.822 52.037 -0.028 0.000 0.620 32 A CB -0.988 17.966 19.000 -0.076 0.000 0.822 32 A HN 0.619 nan 8.150 nan 0.000 0.443 33 I N -2.300 118.222 120.570 -0.080 0.000 2.179 33 I HA -0.251 3.959 4.170 0.067 0.000 0.242 33 I C 2.461 178.597 176.117 0.033 0.000 1.088 33 I CA 1.706 62.962 61.300 -0.074 0.000 1.357 33 I CB -0.436 37.464 38.000 -0.167 0.000 1.051 33 I HN 0.505 nan 8.210 nan 0.000 0.409 34 Y N 2.167 122.439 120.300 -0.047 0.000 2.097 34 Y HA -0.306 4.290 4.550 0.076 0.000 0.282 34 Y C 2.489 178.396 175.900 0.011 0.000 1.152 34 Y CA 1.863 59.953 58.100 -0.016 0.000 1.136 34 Y CB -0.249 38.193 38.460 -0.031 0.000 0.975 34 Y HN 0.179 nan 8.280 nan 0.000 0.498 35 N N -0.681 118.128 118.700 0.182 0.000 2.149 35 N HA -0.248 4.532 4.740 0.067 0.000 0.188 35 N C 1.679 177.200 175.510 0.018 0.000 1.019 35 N CA 1.607 54.718 53.050 0.102 0.000 0.857 35 N CB -0.935 37.612 38.487 0.099 0.000 0.997 35 N HN 0.530 nan 8.380 nan 0.000 0.426 36 Y N 1.908 122.160 120.300 -0.079 0.000 2.145 36 Y HA -0.240 4.334 4.550 0.041 0.000 0.286 36 Y C 2.657 178.493 175.900 -0.107 0.000 1.145 36 Y CA 2.269 60.304 58.100 -0.107 0.000 1.148 36 Y CB -0.729 37.625 38.460 -0.177 0.000 0.981 36 Y HN 0.205 nan 8.280 nan 0.000 0.507 37 T N -2.052 112.456 114.554 -0.076 0.000 2.833 37 T HA -0.182 4.208 4.350 0.067 0.000 0.269 37 T C 1.714 176.336 174.700 -0.130 0.000 1.054 37 T CA 1.660 63.683 62.100 -0.129 0.000 1.135 37 T CB -0.364 68.444 68.868 -0.100 0.000 0.869 37 T HN 0.355 nan 8.240 nan 0.000 0.466 38 K N 1.071 121.370 120.400 -0.169 0.000 2.097 38 K HA 0.058 4.418 4.320 0.067 0.000 0.205 38 K C 0.644 177.205 176.600 -0.065 0.000 1.050 38 K CA 1.017 57.259 56.287 -0.075 0.000 0.938 38 K CB 0.005 32.462 32.500 -0.073 0.000 0.718 38 K HN 0.321 nan 8.250 nan 0.000 0.442 39 N N -0.616 117.987 118.700 -0.161 0.000 3.153 39 N HA 0.006 4.786 4.740 0.067 0.000 0.208 39 N C -0.282 175.070 175.510 -0.264 0.000 1.462 39 N CA -0.067 52.889 53.050 -0.156 0.000 0.754 39 N CB 0.741 39.185 38.487 -0.072 0.000 1.558 39 N HN -0.022 nan 8.380 nan 0.000 0.605 40 S N -0.541 114.909 115.700 -0.417 0.000 2.478 40 S HA -0.065 4.445 4.470 0.067 0.000 0.222 40 S C 1.875 176.357 174.600 -0.197 0.000 1.008 40 S CA 0.962 58.799 58.200 -0.605 0.000 0.928 40 S CB -0.209 62.427 63.200 -0.941 0.000 0.781 40 S HN 0.424 nan 8.310 nan 0.000 0.518 41 S N 3.311 118.937 115.700 -0.124 0.000 2.383 41 S HA 0.016 4.526 4.470 0.067 0.000 0.229 41 S C -0.808 173.793 174.600 0.002 0.000 1.030 41 S CA 0.999 59.176 58.200 -0.037 0.000 1.002 41 S CB -2.024 61.156 63.200 -0.033 0.000 0.829 41 S HN 0.445 nan 8.310 nan 0.000 0.467 42 P HA 0.139 nan 4.420 nan 0.000 0.225 42 P C 0.995 178.333 177.300 0.064 0.000 1.148 42 P CA 0.771 63.888 63.100 0.029 0.000 0.779 42 P CB -0.055 31.658 31.700 0.022 0.000 0.780 43 I N -1.606 119.025 120.570 0.101 0.000 2.947 43 I HA -0.026 4.184 4.170 0.067 0.000 0.263 43 I C 2.225 178.455 176.117 0.187 0.000 1.130 43 I CA 0.425 61.833 61.300 0.180 0.000 1.448 43 I CB -0.372 37.809 38.000 0.302 0.000 1.222 43 I HN -0.113 nan 8.210 nan 0.000 0.453 44 N N 1.191 120.006 118.700 0.191 0.000 2.043 44 N HA -0.184 4.596 4.740 0.067 0.000 0.193 44 N C 1.726 177.292 175.510 0.093 0.000 1.037 44 N CA 2.480 55.629 53.050 0.164 0.000 0.851 44 N CB -0.338 38.230 38.487 0.134 0.000 1.027 44 N HN 0.159 nan 8.380 nan 0.000 0.422 45 T N 1.236 115.829 114.554 0.065 0.000 2.708 45 T HA -0.028 4.362 4.350 0.067 0.000 0.266 45 T C -0.862 173.863 174.700 0.042 0.000 1.037 45 T CA 1.599 63.726 62.100 0.045 0.000 1.146 45 T CB -1.067 67.820 68.868 0.032 0.000 0.865 45 T HN 0.368 nan 8.240 nan 0.000 0.435 46 P HA 0.038 nan 4.420 nan 0.000 0.217 46 P C 1.546 178.867 177.300 0.036 0.000 1.150 46 P CA 0.772 63.895 63.100 0.039 0.000 0.832 46 P CB -0.157 31.570 31.700 0.046 0.000 0.787 47 L N -1.180 120.070 121.223 0.045 0.000 2.093 47 L HA -0.151 4.229 4.340 0.067 0.000 0.208 47 L C 2.653 179.529 176.870 0.010 0.000 1.085 47 L CA 1.524 56.377 54.840 0.022 0.000 0.755 47 L CB -0.399 41.668 42.059 0.013 0.000 0.904 47 L HN -0.098 nan 8.230 nan 0.000 0.435 48 R N -0.884 119.629 120.500 0.022 0.000 2.066 48 R HA -0.117 4.263 4.340 0.067 0.000 0.232 48 R C 2.450 178.758 176.300 0.012 0.000 1.131 48 R CA 1.587 57.697 56.100 0.017 0.000 0.955 48 R CB -0.404 29.912 30.300 0.027 0.000 0.851 48 R HN 0.222 nan 8.270 nan 0.000 0.432 49 S N 0.677 116.387 115.700 0.016 0.000 2.383 49 S HA -0.155 4.355 4.470 0.067 0.000 0.229 49 S C 1.827 176.433 174.600 0.009 0.000 1.030 49 S CA 1.402 59.609 58.200 0.013 0.000 1.002 49 S CB -0.084 63.125 63.200 0.015 0.000 0.829 49 S HN 0.485 nan 8.310 nan 0.000 0.467 50 A N 0.982 123.807 122.820 0.009 0.000 2.251 50 A HA 0.221 4.581 4.320 0.067 0.000 0.209 50 A C 0.915 178.499 177.584 -0.001 0.000 1.187 50 A CA 0.314 52.354 52.037 0.005 0.000 0.823 50 A CB -0.508 18.497 19.000 0.008 0.000 0.846 50 A HN 0.457 nan 8.150 nan 0.000 0.486 51 N N -1.651 117.048 118.700 -0.003 0.000 2.710 51 N HA -0.222 4.558 4.740 0.067 0.000 0.249 51 N C 0.836 176.337 175.510 -0.016 0.000 1.059 51 N CA 1.773 54.817 53.050 -0.009 0.000 0.720 51 N CB -1.627 36.855 38.487 -0.008 0.000 0.983 51 N HN 1.457 nan 8.380 nan 0.000 0.544 52 G N -0.920 107.867 108.800 -0.020 0.000 2.176 52 G HA2 -0.313 3.687 3.960 0.067 0.000 0.253 52 G HA3 -0.313 3.687 3.960 0.067 0.000 0.253 52 G C -0.295 174.593 174.900 -0.021 0.000 0.979 52 G CA 0.292 45.372 45.100 -0.033 0.000 0.641 52 G HN 0.775 nan 8.290 nan 0.000 0.530 53 D N 0.659 121.053 120.400 -0.010 0.000 2.402 53 D HA 0.422 5.102 4.640 0.067 0.000 0.235 53 D C 1.476 177.778 176.300 0.003 0.000 1.226 53 D CA 0.292 54.290 54.000 -0.003 0.000 0.918 53 D CB 1.026 41.826 40.800 -0.000 0.000 1.043 53 D HN 0.198 nan 8.370 nan 0.000 0.506 54 V N 4.616 124.532 119.914 0.004 0.000 2.568 54 V HA -0.225 3.935 4.120 0.067 0.000 0.253 54 V C 1.271 177.375 176.094 0.017 0.000 1.072 54 V CA 1.578 63.886 62.300 0.014 0.000 1.084 54 V CB -0.424 31.410 31.823 0.018 0.000 0.676 54 V HN 0.501 nan 8.190 nan 0.000 0.469 55 N N 0.203 118.910 118.700 0.012 0.000 2.571 55 N HA -0.033 4.747 4.740 0.067 0.000 0.189 55 N C 1.395 176.912 175.510 0.012 0.000 1.154 55 N CA 0.714 53.772 53.050 0.013 0.000 0.907 55 N CB -0.136 38.357 38.487 0.010 0.000 0.977 55 N HN 0.575 nan 8.380 nan 0.000 0.449 56 K N -0.207 120.201 120.400 0.013 0.000 2.374 56 K HA 0.213 4.573 4.320 0.067 0.000 0.196 56 K C 0.290 176.900 176.600 0.017 0.000 1.023 56 K CA 0.023 56.317 56.287 0.013 0.000 1.103 56 K CB 0.655 33.162 32.500 0.010 0.000 0.848 56 K HN 0.091 nan 8.250 nan 0.000 0.528 57 L N 0.468 121.703 121.223 0.021 0.000 2.439 57 L HA 0.196 4.576 4.340 0.067 0.000 0.259 57 L C 0.864 177.749 176.870 0.025 0.000 1.129 57 L CA -0.517 54.339 54.840 0.027 0.000 0.803 57 L CB 1.131 43.211 42.059 0.036 0.000 1.161 57 L HN -0.076 nan 8.230 nan 0.000 0.462 58 S N -0.104 115.612 115.700 0.027 0.000 2.569 58 S HA -0.030 4.480 4.470 0.067 0.000 0.274 58 S C 1.122 175.738 174.600 0.027 0.000 1.353 58 S CA -0.473 57.742 58.200 0.025 0.000 1.023 58 S CB 0.552 63.768 63.200 0.026 0.000 0.876 58 S HN 0.574 nan 8.310 nan 0.000 0.540 59 E N 2.226 122.440 120.200 0.023 0.000 2.106 59 E HA -0.155 4.235 4.350 0.067 0.000 0.192 59 E C 1.866 178.482 176.600 0.027 0.000 0.984 59 E CA 1.040 57.454 56.400 0.023 0.000 0.806 59 E CB -0.437 29.275 29.700 0.019 0.000 0.750 59 E HN 0.770 nan 8.360 nan 0.000 0.458 60 N N 1.261 119.978 118.700 0.027 0.000 2.142 60 N HA -0.146 4.634 4.740 0.067 0.000 0.186 60 N C 1.752 177.286 175.510 0.039 0.000 1.023 60 N CA 0.931 53.999 53.050 0.030 0.000 0.852 60 N CB -0.348 38.155 38.487 0.027 0.000 0.998 60 N HN 0.103 nan 8.380 nan 0.000 0.424 61 I N 1.607 122.204 120.570 0.044 0.000 2.353 61 I HA -0.125 4.085 4.170 0.067 0.000 0.248 61 I C 2.503 178.658 176.117 0.064 0.000 1.119 61 I CA 0.833 62.169 61.300 0.060 0.000 1.417 61 I CB -1.255 36.782 38.000 0.062 0.000 1.078 61 I HN 0.231 nan 8.210 nan 0.000 0.421 62 Q N 0.430 120.260 119.800 0.050 0.000 2.096 62 Q HA -0.274 4.106 4.340 0.067 0.000 0.204 62 Q C 2.155 178.185 176.000 0.049 0.000 0.982 62 Q CA 2.001 57.833 55.803 0.048 0.000 0.850 62 Q CB -0.214 28.545 28.738 0.036 0.000 0.901 62 Q HN 0.569 nan 8.270 nan 0.000 0.422 63 E N 0.782 121.007 120.200 0.042 0.000 2.106 63 E HA -0.227 4.163 4.350 0.067 0.000 0.192 63 E C 1.938 178.563 176.600 0.041 0.000 0.984 63 E CA 0.990 57.412 56.400 0.037 0.000 0.806 63 E CB 0.125 29.842 29.700 0.029 0.000 0.750 63 E HN 0.366 nan 8.360 nan 0.000 0.458 64 Q N -0.145 119.685 119.800 0.050 0.000 2.119 64 Q HA -0.116 4.264 4.340 0.067 0.000 0.201 64 Q C 2.306 178.346 176.000 0.067 0.000 0.972 64 Q CA 1.471 57.305 55.803 0.052 0.000 0.847 64 Q CB 0.201 28.978 28.738 0.065 0.000 0.903 64 Q HN 0.216 nan 8.270 nan 0.000 0.433 65 V N 0.742 120.720 119.914 0.106 0.000 2.307 65 V HA -0.256 3.904 4.120 0.067 0.000 0.245 65 V C 2.167 178.337 176.094 0.126 0.000 1.045 65 V CA 1.727 64.127 62.300 0.168 0.000 1.024 65 V CB -0.467 31.450 31.823 0.156 0.000 0.651 65 V HN 0.289 nan 8.190 nan 0.000 0.449 66 R N -0.289 120.259 120.500 0.079 0.000 2.091 66 R HA -0.260 4.120 4.340 0.067 0.000 0.238 66 R C 2.414 178.745 176.300 0.050 0.000 1.136 66 R CA 1.975 58.111 56.100 0.060 0.000 0.959 66 R CB -0.363 29.962 30.300 0.043 0.000 0.856 66 R HN 0.491 nan 8.270 nan 0.000 0.437 67 Q N 0.976 120.798 119.800 0.036 0.000 2.020 67 Q HA -0.161 4.219 4.340 0.067 0.000 0.202 67 Q C 1.882 177.877 176.000 -0.010 0.000 0.982 67 Q CA 1.529 57.339 55.803 0.012 0.000 0.838 67 Q CB -0.404 28.335 28.738 0.002 0.000 0.899 67 Q HN 0.226 nan 8.270 nan 0.000 0.423 68 L N 0.687 121.886 121.223 -0.039 0.000 2.093 68 L HA -0.120 4.260 4.340 0.067 0.000 0.208 68 L C 1.400 178.250 176.870 -0.033 0.000 1.085 68 L CA 1.929 56.678 54.840 -0.152 0.000 0.755 68 L CB -0.730 41.057 42.059 -0.452 0.000 0.904 68 L HN 0.233 nan 8.230 nan 0.000 0.435 69 D N -1.328 119.136 120.400 0.106 0.000 2.104 69 D HA -0.204 4.476 4.640 0.067 0.000 0.194 69 D C 2.391 178.738 176.300 0.079 0.000 0.994 69 D CA 1.546 55.631 54.000 0.142 0.000 0.830 69 D CB -0.246 40.629 40.800 0.125 0.000 0.959 69 D HN 0.383 nan 8.370 nan 0.000 0.452 70 S N -0.563 115.171 115.700 0.056 0.000 2.355 70 S HA -0.148 4.362 4.470 0.067 0.000 0.222 70 S C 2.005 176.641 174.600 0.060 0.000 1.031 70 S CA 1.909 60.140 58.200 0.051 0.000 0.993 70 S CB -0.451 62.774 63.200 0.041 0.000 0.859 70 S HN 0.193 nan 8.310 nan 0.000 0.453 71 T N 2.639 117.215 114.554 0.037 0.000 2.684 71 T HA -0.038 4.352 4.350 0.067 0.000 0.267 71 T C 1.719 176.488 174.700 0.115 0.000 1.036 71 T CA 1.778 63.911 62.100 0.055 0.000 1.148 71 T CB -0.466 68.356 68.868 -0.076 0.000 0.863 71 T HN 0.440 nan 8.240 nan 0.000 0.436 72 I N 1.792 122.398 120.570 0.060 0.000 2.286 72 I HA -0.165 4.045 4.170 0.067 0.000 0.248 72 I C 2.703 178.880 176.117 0.100 0.000 1.115 72 I CA 1.319 62.670 61.300 0.086 0.000 1.392 72 I CB -0.462 37.579 38.000 0.069 0.000 1.065 72 I HN 0.321 nan 8.210 nan 0.000 0.418 73 S N 0.601 116.352 115.700 0.085 0.000 2.507 73 S HA -0.126 4.384 4.470 0.067 0.000 0.235 73 S C 1.760 176.396 174.600 0.060 0.000 0.988 73 S CA 0.688 58.928 58.200 0.067 0.000 0.944 73 S CB -0.373 62.862 63.200 0.057 0.000 0.762 73 S HN 0.423 nan 8.310 nan 0.000 0.526 74 K N 1.473 121.922 120.400 0.082 0.000 2.439 74 K HA 0.077 4.437 4.320 0.067 0.000 0.197 74 K C 0.293 176.893 176.600 -0.000 0.000 1.041 74 K CA 0.681 56.999 56.287 0.051 0.000 0.970 74 K CB 0.037 32.591 32.500 0.091 0.000 0.773 74 K HN 0.620 nan 8.250 nan 0.000 0.479 75 S N -0.266 115.447 115.700 0.022 0.000 2.549 75 S HA 0.555 5.065 4.470 0.067 0.000 0.280 75 S C -0.446 174.159 174.600 0.008 0.000 1.109 75 S CA -1.114 57.075 58.200 -0.019 0.000 0.905 75 S CB 1.956 65.127 63.200 -0.047 0.000 1.081 75 S HN -0.034 nan 8.310 nan 0.000 0.477 76 V N -1.116 118.788 119.914 -0.017 0.000 2.960 76 V HA 0.871 5.031 4.120 0.067 0.000 0.315 76 V C 0.213 176.301 176.094 -0.010 0.000 1.087 76 V CA -0.729 61.576 62.300 0.008 0.000 0.982 76 V CB 1.138 32.968 31.823 0.012 0.000 1.039 76 V HN 1.154 nan 8.190 nan 0.000 0.437 77 T N 0.700 115.285 114.554 0.052 0.000 2.853 77 T HA 0.314 4.704 4.350 0.067 0.000 0.298 77 T C -1.249 173.491 174.700 0.065 0.000 0.978 77 T CA -0.582 61.576 62.100 0.096 0.000 1.152 77 T CB 0.872 69.893 68.868 0.256 0.000 0.914 77 T HN 0.797 nan 8.240 nan 0.000 0.539 78 P HA 0.144 nan 4.420 nan 0.000 0.236 78 P C -0.309 177.088 177.300 0.161 0.000 1.177 78 P CA 0.498 63.605 63.100 0.012 0.000 0.773 78 P CB 0.439 32.054 31.700 -0.143 0.000 0.878 79 D N -1.109 119.495 120.400 0.340 0.000 2.596 79 D HA 0.098 4.778 4.640 0.067 0.000 0.234 79 D C -0.610 175.821 176.300 0.218 0.000 1.181 79 D CA -0.493 53.677 54.000 0.284 0.000 0.856 79 D CB 2.063 43.066 40.800 0.339 0.000 1.498 79 D HN -0.211 nan 8.370 nan 0.000 0.446 80 S N 0.339 116.090 115.700 0.084 0.000 2.552 80 S HA 0.292 4.802 4.470 0.067 0.000 0.289 80 S C -0.360 174.202 174.600 -0.064 0.000 1.304 80 S CA -0.165 58.033 58.200 -0.003 0.000 1.063 80 S CB 0.470 63.637 63.200 -0.055 0.000 0.848 80 S HN 0.338 nan 8.310 nan 0.000 0.499 81 V N 5.407 125.241 119.914 -0.133 0.000 3.048 81 V HA 0.518 4.678 4.120 0.067 0.000 0.303 81 V C -2.006 173.924 176.094 -0.274 0.000 1.214 81 V CA -0.882 61.292 62.300 -0.211 0.000 0.984 81 V CB 1.940 33.621 31.823 -0.236 0.000 1.054 81 V HN 0.962 nan 8.190 nan 0.000 0.430 82 Y N 4.234 124.439 120.300 -0.158 0.000 2.304 82 Y HA 0.639 5.224 4.550 0.058 0.000 0.328 82 Y C 0.513 176.275 175.900 -0.229 0.000 1.123 82 Y CA 0.213 58.173 58.100 -0.232 0.000 1.218 82 Y CB 1.830 40.108 38.460 -0.304 0.000 1.207 82 Y HN 0.677 nan 8.280 nan 0.000 0.495 83 V N 0.468 120.293 119.914 -0.148 0.000 3.046 83 V HA 0.656 4.816 4.120 0.067 0.000 0.316 83 V C -1.559 174.309 176.094 -0.377 0.000 1.104 83 V CA -1.366 60.879 62.300 -0.093 0.000 1.006 83 V CB 2.004 33.847 31.823 0.034 0.000 1.058 83 V HN 0.589 nan 8.190 nan 0.000 0.440 84 Y N -0.389 119.927 120.300 0.026 0.000 2.536 84 Y HA 0.848 5.430 4.550 0.053 0.000 0.347 84 Y C 0.202 176.067 175.900 -0.058 0.000 1.000 84 Y CA -0.808 57.275 58.100 -0.028 0.000 1.051 84 Y CB 2.450 40.894 38.460 -0.027 0.000 1.259 84 Y HN 0.753 nan 8.280 nan 0.000 0.468 85 R N 2.892 123.414 120.500 0.036 0.000 2.502 85 R HA 0.595 4.975 4.340 0.067 0.000 0.298 85 R C -1.750 174.500 176.300 -0.083 0.000 1.018 85 R CA -0.701 55.370 56.100 -0.047 0.000 0.899 85 R CB 0.469 30.692 30.300 -0.128 0.000 1.181 85 R HN 0.800 nan 8.270 nan 0.000 0.444 86 L N 5.302 126.487 121.223 -0.063 0.000 2.292 86 L HA 0.606 4.986 4.340 0.067 0.000 0.284 86 L C -0.250 176.555 176.870 -0.107 0.000 1.065 86 L CA -0.488 54.306 54.840 -0.077 0.000 0.806 86 L CB 1.187 43.217 42.059 -0.049 0.000 1.175 86 L HN 0.496 nan 8.230 nan 0.000 0.431 87 L N 3.161 124.303 121.223 -0.136 0.000 2.371 87 L HA 0.496 4.876 4.340 0.067 0.000 0.262 87 L C -0.234 176.596 176.870 -0.068 0.000 1.006 87 L CA -0.878 53.879 54.840 -0.138 0.000 0.818 87 L CB 2.092 43.965 42.059 -0.309 0.000 1.354 87 L HN 0.530 nan 8.230 nan 0.000 0.415 88 N N 0.833 119.523 118.700 -0.016 0.000 2.424 88 N HA 0.279 5.059 4.740 0.067 0.000 0.257 88 N C 0.905 176.444 175.510 0.048 0.000 1.250 88 N CA -0.349 52.712 53.050 0.020 0.000 0.946 88 N CB 1.332 39.838 38.487 0.031 0.000 1.175 88 N HN 0.564 nan 8.380 nan 0.000 0.477 89 L N 0.376 121.631 121.223 0.054 0.000 2.362 89 L HA -0.173 4.207 4.340 0.067 0.000 0.219 89 L C 1.290 178.215 176.870 0.092 0.000 1.134 89 L CA 0.919 55.797 54.840 0.063 0.000 0.807 89 L CB -0.453 41.649 42.059 0.072 0.000 0.927 89 L HN 0.570 nan 8.230 nan 0.000 0.447 90 D N -1.313 119.141 120.400 0.089 0.000 2.350 90 D HA -0.286 4.394 4.640 0.067 0.000 0.216 90 D C 1.923 178.271 176.300 0.080 0.000 0.968 90 D CA 0.440 54.486 54.000 0.077 0.000 0.894 90 D CB -0.529 40.308 40.800 0.062 0.000 0.909 90 D HN 0.404 nan 8.370 nan 0.000 0.520 91 Y N 1.333 121.619 120.300 -0.024 0.000 2.241 91 Y HA -0.113 4.481 4.550 0.073 0.000 0.286 91 Y C 1.515 177.376 175.900 -0.064 0.000 1.166 91 Y CA 1.389 59.461 58.100 -0.047 0.000 1.203 91 Y CB -0.136 38.281 38.460 -0.070 0.000 0.977 91 Y HN 0.024 nan 8.280 nan 0.000 0.529 92 L N 0.217 121.380 121.223 -0.100 0.000 2.591 92 L HA 0.009 4.389 4.340 0.067 0.000 0.228 92 L C 2.258 179.089 176.870 -0.065 0.000 1.133 92 L CA 0.755 55.480 54.840 -0.192 0.000 0.880 92 L CB -0.527 41.455 42.059 -0.129 0.000 1.033 92 L HN 0.313 nan 8.230 nan 0.000 0.450 93 S N -1.436 114.241 115.700 -0.039 0.000 2.561 93 S HA -0.016 4.494 4.470 0.067 0.000 0.225 93 S C 1.580 176.178 174.600 -0.003 0.000 0.977 93 S CA 0.819 59.032 58.200 0.022 0.000 0.926 93 S CB -0.070 63.146 63.200 0.026 0.000 0.769 93 S HN 0.409 nan 8.310 nan 0.000 0.533 94 S N 0.899 116.558 115.700 -0.068 0.000 2.663 94 S HA 0.516 5.026 4.470 0.067 0.000 0.243 94 S C 0.280 174.862 174.600 -0.031 0.000 1.009 94 S CA -0.601 57.573 58.200 -0.042 0.000 0.988 94 S CB -0.018 63.151 63.200 -0.053 0.000 0.896 94 S HN 0.329 nan 8.310 nan 0.000 0.502 95 I N 3.525 124.074 120.570 -0.036 0.000 2.379 95 I HA 0.144 4.354 4.170 0.067 0.000 0.290 95 I C 0.430 176.600 176.117 0.088 0.000 1.063 95 I CA 0.002 61.308 61.300 0.010 0.000 1.351 95 I CB -0.137 37.828 38.000 -0.059 0.000 1.410 95 I HN 0.016 nan 8.210 nan 0.000 0.505 96 T N 5.542 120.147 114.554 0.085 0.000 2.934 96 T HA 0.281 4.671 4.350 0.067 0.000 0.306 96 T C 1.275 176.033 174.700 0.097 0.000 1.042 96 T CA 0.970 63.114 62.100 0.073 0.000 1.145 96 T CB 0.747 69.643 68.868 0.047 0.000 0.982 96 T HN 1.012 nan 8.240 nan 0.000 0.544 97 G N 2.458 111.309 108.800 0.087 0.000 2.205 97 G HA2 -0.258 3.742 3.960 0.067 0.000 0.261 97 G HA3 -0.258 3.742 3.960 0.067 0.000 0.261 97 G C 0.068 175.046 174.900 0.130 0.000 0.980 97 G CA -0.213 44.939 45.100 0.087 0.000 0.632 97 G HN 0.683 nan 8.290 nan 0.000 0.533 98 F N 3.866 123.819 119.950 0.004 0.000 2.335 98 F HA 0.572 5.140 4.527 0.070 0.000 0.365 98 F C 1.198 177.000 175.800 0.004 0.000 1.122 98 F CA -0.022 57.980 58.000 0.003 0.000 1.151 98 F CB 0.591 39.587 39.000 -0.007 0.000 1.282 98 F HN 0.272 nan 8.300 nan 0.000 0.513 99 T N 1.482 115.852 114.554 -0.308 0.000 2.816 99 T HA 0.204 4.594 4.350 0.067 0.000 0.282 99 T C 1.412 176.009 174.700 -0.172 0.000 0.993 99 T CA -0.641 61.358 62.100 -0.169 0.000 0.994 99 T CB 1.299 70.080 68.868 -0.144 0.000 1.025 99 T HN 0.644 nan 8.240 nan 0.000 0.529 100 R N 0.596 121.053 120.500 -0.071 0.000 2.117 100 R HA -0.128 4.252 4.340 0.067 0.000 0.243 100 R C 2.137 178.413 176.300 -0.039 0.000 1.143 100 R CA 2.106 58.186 56.100 -0.033 0.000 0.968 100 R CB -0.964 29.324 30.300 -0.020 0.000 0.863 100 R HN 0.851 nan 8.270 nan 0.000 0.444 101 E N 0.249 120.406 120.200 -0.072 0.000 2.107 101 E HA -0.119 4.271 4.350 0.067 0.000 0.191 101 E C 1.226 177.777 176.600 -0.082 0.000 0.982 101 E CA 1.569 57.952 56.400 -0.029 0.000 0.809 101 E CB -0.191 29.485 29.700 -0.039 0.000 0.756 101 E HN 0.375 nan 8.360 nan 0.000 0.459 102 D N 0.035 120.258 120.400 -0.295 0.000 2.104 102 D HA -0.185 4.495 4.640 0.067 0.000 0.194 102 D C 1.877 177.965 176.300 -0.354 0.000 0.994 102 D CA 0.885 54.553 54.000 -0.553 0.000 0.830 102 D CB -0.307 39.643 40.800 -1.417 0.000 0.959 102 D HN 0.204 nan 8.370 nan 0.000 0.452 103 L N 0.406 121.498 121.223 -0.219 0.000 2.046 103 L HA -0.161 4.219 4.340 0.067 0.000 0.208 103 L C 2.275 179.224 176.870 0.131 0.000 1.077 103 L CA 1.785 56.710 54.840 0.142 0.000 0.747 103 L CB -0.799 41.368 42.059 0.180 0.000 0.896 103 L HN 0.089 nan 8.230 nan 0.000 0.432 104 H N -0.965 118.109 119.070 0.006 0.000 2.319 104 H HA -0.176 4.420 4.556 0.066 0.000 0.299 104 H C 2.065 177.413 175.328 0.035 0.000 1.092 104 H CA 2.482 58.542 56.048 0.020 0.000 1.302 104 H CB -0.084 29.675 29.762 -0.005 0.000 1.373 104 H HN 0.331 nan 8.280 nan 0.000 0.497 105 M N -0.826 118.738 119.600 -0.060 0.000 2.229 105 M HA -0.072 4.448 4.480 0.067 0.000 0.264 105 M C 2.171 178.464 176.300 -0.011 0.000 1.063 105 M CA 0.912 56.154 55.300 -0.095 0.000 1.114 105 M CB -0.103 32.487 32.600 -0.016 0.000 1.387 105 M HN 0.311 nan 8.290 nan 0.000 0.420 106 L N 1.262 122.537 121.223 0.087 0.000 2.042 106 L HA -0.232 4.148 4.340 0.067 0.000 0.210 106 L C 2.373 179.389 176.870 0.245 0.000 1.076 106 L CA 2.095 57.063 54.840 0.214 0.000 0.749 106 L CB -0.597 41.638 42.059 0.293 0.000 0.893 106 L HN 0.425 nan 8.230 nan 0.000 0.432 107 Q N -1.073 118.809 119.800 0.136 0.000 2.451 107 Q HA -0.035 4.345 4.340 0.067 0.000 0.206 107 Q C 0.677 176.679 176.000 0.004 0.000 0.947 107 Q CA 0.653 56.537 55.803 0.136 0.000 0.937 107 Q CB -0.599 28.201 28.738 0.103 0.000 1.025 107 Q HN 0.542 nan 8.270 nan 0.000 0.511 108 Q N 2.392 122.149 119.800 -0.072 0.000 2.844 108 Q HA 0.126 4.506 4.340 0.067 0.000 0.235 108 Q C -0.493 175.461 176.000 -0.076 0.000 1.336 108 Q CA 0.067 55.805 55.803 -0.109 0.000 1.026 108 Q CB 0.185 28.818 28.738 -0.174 0.000 1.513 108 Q HN 0.462 nan 8.270 nan 0.000 0.577 109 T N -1.470 113.015 114.554 -0.115 0.000 2.828 109 T HA 0.076 4.467 4.350 0.067 0.000 0.290 109 T C 0.191 174.811 174.700 -0.133 0.000 1.019 109 T CA -0.727 61.258 62.100 -0.192 0.000 1.031 109 T CB 0.910 69.543 68.868 -0.391 0.000 1.001 109 T HN 0.469 nan 8.240 nan 0.000 0.531 110 N N 1.323 119.947 118.700 -0.127 0.000 2.558 110 N HA 0.138 4.918 4.740 0.067 0.000 0.233 110 N C -0.040 175.409 175.510 -0.101 0.000 1.038 110 N CA -0.336 52.662 53.050 -0.087 0.000 0.934 110 N CB -0.306 38.147 38.487 -0.057 0.000 1.175 110 N HN 0.789 nan 8.380 nan 0.000 0.512 111 N N 3.384 122.029 118.700 -0.092 0.000 2.721 111 N HA -0.212 4.568 4.740 0.067 0.000 0.249 111 N C 0.692 176.133 175.510 -0.115 0.000 1.072 111 N CA 1.578 54.577 53.050 -0.084 0.000 0.710 111 N CB -1.228 37.223 38.487 -0.060 0.000 0.993 111 N HN 0.980 nan 8.380 nan 0.000 0.547 112 G N -1.892 106.803 108.800 -0.175 0.000 2.234 112 G HA2 -0.316 3.684 3.960 0.067 0.000 0.235 112 G HA3 -0.316 3.684 3.960 0.067 0.000 0.235 112 G C -0.134 174.543 174.900 -0.372 0.000 0.997 112 G CA 0.368 45.323 45.100 -0.241 0.000 0.623 112 G HN 0.585 nan 8.290 nan 0.000 0.514 113 Q N 0.180 119.815 119.800 -0.275 0.000 2.267 113 Q HA 0.527 4.907 4.340 0.067 0.000 0.255 113 Q C -0.513 175.316 176.000 -0.286 0.000 0.923 113 Q CA -0.493 55.173 55.803 -0.230 0.000 0.925 113 Q CB 0.718 29.398 28.738 -0.095 0.000 1.195 113 Q HN 0.481 nan 8.270 nan 0.000 0.417 114 Y N 1.237 121.538 120.300 0.002 0.000 2.304 114 Y HA -0.005 4.585 4.550 0.068 0.000 0.327 114 Y C 0.743 176.652 175.900 0.015 0.000 1.209 114 Y CA -0.394 57.713 58.100 0.010 0.000 1.299 114 Y CB 0.495 38.964 38.460 0.015 0.000 1.249 114 Y HN 0.611 nan 8.280 nan 0.000 0.519 115 N N 1.895 120.709 118.700 0.190 0.000 2.417 115 N HA 0.015 4.795 4.740 0.067 0.000 0.272 115 N C 1.084 176.666 175.510 0.119 0.000 1.304 115 N CA 0.690 53.813 53.050 0.121 0.000 0.906 115 N CB 0.656 39.211 38.487 0.114 0.000 1.135 115 N HN 0.857 nan 8.380 nan 0.000 0.483 116 E N 3.165 123.416 120.200 0.084 0.000 2.110 116 E HA -0.166 4.224 4.350 0.067 0.000 0.193 116 E C 1.917 178.558 176.600 0.068 0.000 0.988 116 E CA 1.497 57.939 56.400 0.070 0.000 0.804 116 E CB -0.911 28.819 29.700 0.050 0.000 0.745 116 E HN 0.807 nan 8.360 nan 0.000 0.458 117 A N 0.217 123.077 122.820 0.067 0.000 1.930 117 A HA 0.097 4.457 4.320 0.067 0.000 0.217 117 A C 2.489 180.130 177.584 0.096 0.000 1.175 117 A CA 1.383 53.460 52.037 0.067 0.000 0.627 117 A CB -0.300 18.732 19.000 0.055 0.000 0.815 117 A HN 0.458 nan 8.150 nan 0.000 0.443 118 L N -0.527 120.769 121.223 0.123 0.000 2.093 118 L HA -0.129 4.251 4.340 0.067 0.000 0.208 118 L C 2.424 179.405 176.870 0.185 0.000 1.085 118 L CA 0.804 55.766 54.840 0.203 0.000 0.755 118 L CB -0.360 41.842 42.059 0.238 0.000 0.904 118 L HN 0.245 nan 8.230 nan 0.000 0.435 119 V N -1.445 118.530 119.914 0.101 0.000 2.515 119 V HA -0.248 3.912 4.120 0.067 0.000 0.250 119 V C 2.625 178.736 176.094 0.028 0.000 1.058 119 V CA 1.796 64.112 62.300 0.027 0.000 1.064 119 V CB -0.187 31.645 31.823 0.015 0.000 0.675 119 V HN 0.432 nan 8.190 nan 0.000 0.461 120 S N -0.317 115.415 115.700 0.053 0.000 2.368 120 S HA -0.278 4.232 4.470 0.067 0.000 0.225 120 S C 2.134 176.771 174.600 0.061 0.000 1.030 120 S CA 2.123 60.352 58.200 0.048 0.000 0.999 120 S CB -0.250 62.980 63.200 0.049 0.000 0.844 120 S HN 0.620 nan 8.310 nan 0.000 0.459 121 K N 0.400 120.860 120.400 0.101 0.000 2.057 121 K HA -0.034 4.326 4.320 0.067 0.000 0.207 121 K C 2.153 178.820 176.600 0.113 0.000 1.049 121 K CA 1.433 57.803 56.287 0.138 0.000 0.931 121 K CB -0.307 32.332 32.500 0.231 0.000 0.714 121 K HN 0.387 nan 8.250 nan 0.000 0.440 122 L N 0.923 122.168 121.223 0.038 0.000 2.012 122 L HA -0.248 4.133 4.340 0.067 0.000 0.210 122 L C 2.376 179.220 176.870 -0.044 0.000 1.073 122 L CA 1.759 56.524 54.840 -0.126 0.000 0.748 122 L CB -0.589 41.292 42.059 -0.297 0.000 0.891 122 L HN 0.399 nan 8.230 nan 0.000 0.431 123 N N 0.268 118.961 118.700 -0.012 0.000 2.104 123 N HA -0.279 4.501 4.740 0.067 0.000 0.190 123 N C 1.730 177.260 175.510 0.032 0.000 1.024 123 N CA 1.675 54.732 53.050 0.012 0.000 0.853 123 N CB -0.199 38.297 38.487 0.016 0.000 1.008 123 N HN 0.248 nan 8.380 nan 0.000 0.424 124 N N 0.218 118.942 118.700 0.040 0.000 2.223 124 N HA -0.122 4.658 4.740 0.067 0.000 0.185 124 N C 1.411 176.953 175.510 0.053 0.000 1.016 124 N CA 0.915 53.993 53.050 0.047 0.000 0.863 124 N CB -0.051 38.467 38.487 0.052 0.000 0.983 124 N HN 0.373 nan 8.380 nan 0.000 0.429 125 L N -0.192 121.068 121.223 0.062 0.000 2.446 125 L HA 0.128 4.508 4.340 0.067 0.000 0.219 125 L C 2.001 178.923 176.870 0.087 0.000 1.116 125 L CA 0.287 55.171 54.840 0.074 0.000 0.844 125 L CB 0.006 42.124 42.059 0.098 0.000 0.970 125 L HN 0.142 nan 8.230 nan 0.000 0.457 126 M N -0.881 118.768 119.600 0.083 0.000 2.449 126 M HA 0.092 4.612 4.480 0.067 0.000 0.262 126 M C 0.439 176.828 176.300 0.148 0.000 1.152 126 M CA -0.188 55.210 55.300 0.163 0.000 1.104 126 M CB 0.068 32.739 32.600 0.118 0.000 1.416 126 M HN 0.226 nan 8.290 nan 0.000 0.519 127 N N 0.410 119.163 118.700 0.088 0.000 2.441 127 N HA 0.011 4.791 4.740 0.067 0.000 0.251 127 N C 0.094 175.638 175.510 0.056 0.000 1.242 127 N CA 0.640 53.735 53.050 0.075 0.000 0.898 127 N CB 0.574 39.093 38.487 0.054 0.000 1.100 127 N HN 0.103 nan 8.380 nan 0.000 0.443 128 S N -1.530 114.202 115.700 0.053 0.000 3.380 128 S HA -0.232 4.279 4.470 0.067 0.000 0.300 128 S C -0.231 174.359 174.600 -0.016 0.000 1.255 128 S CA 0.870 59.087 58.200 0.028 0.000 0.963 128 S CB -1.486 61.727 63.200 0.022 0.000 1.106 128 S HN 0.818 nan 8.310 nan 0.000 0.629 129 R N -0.034 120.442 120.500 -0.040 0.000 2.532 129 R HA 0.723 5.103 4.340 0.067 0.000 0.295 129 R C -0.087 176.013 176.300 -0.333 0.000 0.968 129 R CA -0.448 55.523 56.100 -0.215 0.000 0.916 129 R CB 0.906 31.005 30.300 -0.334 0.000 1.124 129 R HN 0.287 nan 8.270 nan 0.000 0.463 130 I N 3.210 123.503 120.570 -0.462 0.000 2.331 130 I HA 0.265 4.475 4.170 0.067 0.000 0.292 130 I C -0.734 174.913 176.117 -0.782 0.000 0.998 130 I CA -0.445 60.540 61.300 -0.525 0.000 1.267 130 I CB 0.720 38.467 38.000 -0.423 0.000 1.386 130 I HN 0.425 nan 8.210 nan 0.000 0.476 131 Y N 5.368 125.297 120.300 -0.619 0.000 2.409 131 Y HA 0.600 5.190 4.550 0.066 0.000 0.339 131 Y C 0.125 175.655 175.900 -0.616 0.000 1.033 131 Y CA -0.691 57.038 58.100 -0.619 0.000 1.094 131 Y CB 1.575 39.602 38.460 -0.723 0.000 1.210 131 Y HN 0.450 nan 8.280 nan 0.000 0.456 132 R N 2.008 122.403 120.500 -0.175 0.000 2.670 132 R HA 0.420 4.800 4.340 0.067 0.000 0.289 132 R C -1.448 174.857 176.300 0.008 0.000 0.965 132 R CA -0.844 55.195 56.100 -0.102 0.000 0.899 132 R CB 1.594 31.837 30.300 -0.096 0.000 1.173 132 R HN 0.729 nan 8.270 nan 0.000 0.456 133 E N 2.797 123.030 120.200 0.054 0.000 2.133 133 E HA 0.198 4.588 4.350 0.067 0.000 0.274 133 E C -0.428 176.178 176.600 0.009 0.000 0.930 133 E CA -0.425 56.017 56.400 0.071 0.000 0.770 133 E CB 1.172 30.949 29.700 0.129 0.000 1.104 133 E HN 0.540 nan 8.360 nan 0.000 0.403 134 N N 2.946 121.644 118.700 -0.005 0.000 2.416 134 N HA 0.050 4.830 4.740 0.067 0.000 0.177 134 N C 0.611 176.064 175.510 -0.095 0.000 1.036 134 N CA 0.779 53.801 53.050 -0.047 0.000 0.901 134 N CB 0.236 38.706 38.487 -0.029 0.000 0.976 134 N HN 0.571 nan 8.380 nan 0.000 0.444 135 G N -0.624 108.150 108.800 -0.043 0.000 2.508 135 G HA2 0.271 4.271 3.960 0.067 0.000 0.278 135 G HA3 0.271 4.271 3.960 0.067 0.000 0.278 135 G C -0.530 174.274 174.900 -0.159 0.000 1.389 135 G CA -0.366 44.701 45.100 -0.055 0.000 1.050 135 G HN 0.027 nan 8.290 nan 0.000 0.522 136 Y N -0.875 119.457 120.300 0.052 0.000 2.299 136 Y HA 0.412 4.991 4.550 0.049 0.000 0.335 136 Y C 0.964 176.895 175.900 0.050 0.000 1.287 136 Y CA 0.206 58.295 58.100 -0.019 0.000 1.424 136 Y CB 1.213 39.520 38.460 -0.254 0.000 1.326 136 Y HN 0.212 nan 8.280 nan 0.000 0.567 137 S N 0.757 116.569 115.700 0.186 0.000 2.498 137 S HA 0.383 4.893 4.470 0.067 0.000 0.317 137 S C -0.913 173.759 174.600 0.120 0.000 1.090 137 S CA -0.934 57.348 58.200 0.137 0.000 1.089 137 S CB 1.022 64.282 63.200 0.099 0.000 0.997 137 S HN 0.518 nan 8.310 nan 0.000 0.470 138 S N 3.003 118.773 115.700 0.116 0.000 2.457 138 S HA 0.698 5.208 4.470 0.067 0.000 0.289 138 S C 0.434 175.061 174.600 0.045 0.000 1.163 138 S CA -0.720 57.533 58.200 0.089 0.000 1.078 138 S CB 0.957 64.214 63.200 0.095 0.000 0.987 138 S HN 0.844 nan 8.310 nan 0.000 0.482 139 T N 0.454 115.038 114.554 0.050 0.000 2.804 139 T HA 0.731 5.121 4.350 0.067 0.000 0.290 139 T C -1.487 173.263 174.700 0.083 0.000 1.099 139 T CA -1.032 61.097 62.100 0.050 0.000 1.011 139 T CB 1.561 70.454 68.868 0.041 0.000 1.291 139 T HN 0.637 nan 8.240 nan 0.000 0.523 140 Q N 0.192 120.068 119.800 0.126 0.000 2.379 140 Q HA 0.551 4.931 4.340 0.067 0.000 0.278 140 Q C -0.135 176.012 176.000 0.246 0.000 1.068 140 Q CA -1.084 54.814 55.803 0.158 0.000 0.816 140 Q CB 2.117 30.923 28.738 0.113 0.000 1.387 140 Q HN 0.566 nan 8.270 nan 0.000 0.413 141 L N 0.498 121.866 121.223 0.242 0.000 2.156 141 L HA 0.093 4.473 4.340 0.067 0.000 0.208 141 L C 0.272 177.321 176.870 0.298 0.000 1.095 141 L CA 0.659 55.663 54.840 0.272 0.000 0.770 141 L CB 0.510 42.655 42.059 0.144 0.000 0.914 141 L HN 0.447 nan 8.230 nan 0.000 0.439 142 V N -0.349 119.669 119.914 0.173 0.000 2.357 142 V HA 0.156 4.316 4.120 0.067 0.000 0.284 142 V C 0.263 176.329 176.094 -0.046 0.000 1.018 142 V CA -0.563 61.773 62.300 0.059 0.000 0.841 142 V CB 1.419 33.273 31.823 0.051 0.000 0.991 142 V HN 0.100 nan 8.190 nan 0.000 0.437 143 S N 4.191 119.716 115.700 -0.292 0.000 2.525 143 S HA 0.393 4.903 4.470 0.067 0.000 0.285 143 S C 1.370 175.874 174.600 -0.161 0.000 1.283 143 S CA 0.889 58.889 58.200 -0.334 0.000 1.072 143 S CB 0.027 62.791 63.200 -0.727 0.000 0.867 143 S HN 1.962 nan 8.310 nan 0.000 0.492 144 G N 3.031 111.782 108.800 -0.081 0.000 2.162 144 G HA2 -0.173 3.827 3.960 0.067 0.000 0.260 144 G HA3 -0.173 3.827 3.960 0.067 0.000 0.260 144 G C 0.280 175.163 174.900 -0.028 0.000 0.976 144 G CA 0.102 45.171 45.100 -0.052 0.000 0.655 144 G HN 1.544 nan 8.290 nan 0.000 0.533 145 A N -0.282 122.529 122.820 -0.015 0.000 2.522 145 A HA 0.695 5.055 4.320 0.067 0.000 0.256 145 A C 1.835 179.427 177.584 0.014 0.000 1.086 145 A CA 1.798 53.838 52.037 0.006 0.000 0.763 145 A CB -0.393 18.622 19.000 0.025 0.000 1.024 145 A HN 2.446 nan 8.150 nan 0.000 0.502 146 A N 1.827 124.656 122.820 0.015 0.000 2.945 146 A HA -0.161 4.199 4.320 0.067 0.000 0.263 146 A C 0.173 177.771 177.584 0.023 0.000 1.293 146 A CA 1.662 53.714 52.037 0.025 0.000 0.944 146 A CB -2.455 16.569 19.000 0.040 0.000 1.093 146 A HN 1.077 nan 8.150 nan 0.000 0.786 147 L N -1.573 119.654 121.223 0.007 0.000 2.370 147 L HA 0.766 5.146 4.340 0.067 0.000 0.266 147 L C 0.705 177.571 176.870 -0.006 0.000 1.002 147 L CA -0.416 54.423 54.840 -0.001 0.000 0.818 147 L CB 2.006 44.056 42.059 -0.014 0.000 1.325 147 L HN 0.549 nan 8.230 nan 0.000 0.418 148 A N 1.213 124.031 122.820 -0.005 0.000 2.425 148 A HA 0.517 4.877 4.320 0.067 0.000 0.242 148 A C 0.626 178.204 177.584 -0.011 0.000 1.077 148 A CA 0.298 52.332 52.037 -0.005 0.000 0.781 148 A CB 0.177 19.177 19.000 -0.001 0.000 1.020 148 A HN 0.815 nan 8.150 nan 0.000 0.494 149 G N 0.417 109.212 108.800 -0.009 0.000 2.484 149 G HA2 0.435 4.435 3.960 0.067 0.000 0.235 149 G HA3 0.435 4.435 3.960 0.067 0.000 0.235 149 G C 0.125 175.024 174.900 -0.001 0.000 1.282 149 G CA -0.172 44.923 45.100 -0.008 0.000 0.857 149 G HN 0.840 nan 8.290 nan 0.000 0.571 150 R N 1.583 122.081 120.500 -0.002 0.000 2.808 150 R HA 0.317 4.697 4.340 0.067 0.000 0.272 150 R C -1.736 174.575 176.300 0.018 0.000 0.995 150 R CA -1.635 54.467 56.100 0.004 0.000 0.917 150 R CB 2.134 32.422 30.300 -0.020 0.000 1.217 150 R HN 0.282 nan 8.270 nan 0.000 0.471 151 P HA -0.018 nan 4.420 nan 0.000 0.218 151 P C -0.244 177.015 177.300 -0.068 0.000 1.149 151 P CA 1.191 64.322 63.100 0.051 0.000 0.817 151 P CB 0.392 32.117 31.700 0.043 0.000 0.785 152 I N -0.631 119.882 120.570 -0.095 0.000 2.474 152 I HA 0.267 4.477 4.170 0.067 0.000 0.294 152 I C 0.134 176.173 176.117 -0.130 0.000 1.005 152 I CA -0.894 60.321 61.300 -0.143 0.000 1.113 152 I CB 2.466 40.356 38.000 -0.183 0.000 1.289 152 I HN -0.210 nan 8.210 nan 0.000 0.436 153 E N 6.435 126.569 120.200 -0.110 0.000 2.145 153 E HA 0.296 4.686 4.350 0.067 0.000 0.262 153 E C -1.549 174.993 176.600 -0.097 0.000 0.883 153 E CA -0.932 55.427 56.400 -0.068 0.000 0.748 153 E CB 1.695 31.393 29.700 -0.002 0.000 1.140 153 E HN 0.393 nan 8.360 nan 0.000 0.417 154 L N 5.388 126.512 121.223 -0.164 0.000 2.283 154 L HA 0.272 4.652 4.340 0.067 0.000 0.287 154 L C -0.585 176.182 176.870 -0.172 0.000 1.073 154 L CA 0.213 54.913 54.840 -0.233 0.000 0.822 154 L CB 0.532 42.352 42.059 -0.398 0.000 1.186 154 L HN 0.424 nan 8.230 nan 0.000 0.436 155 K N 6.548 126.848 120.400 -0.168 0.000 2.334 155 K HA 0.475 4.835 4.320 0.067 0.000 0.265 155 K C -1.623 174.882 176.600 -0.159 0.000 1.039 155 K CA -0.463 55.657 56.287 -0.280 0.000 0.920 155 K CB 0.478 32.865 32.500 -0.188 0.000 1.160 155 K HN 0.687 nan 8.250 nan 0.000 0.451 156 L N 4.035 125.152 121.223 -0.176 0.000 2.298 156 L HA 0.338 4.718 4.340 0.067 0.000 0.284 156 L C -0.026 176.797 176.870 -0.077 0.000 1.013 156 L CA -0.705 54.078 54.840 -0.094 0.000 0.824 156 L CB 1.639 43.591 42.059 -0.179 0.000 1.221 156 L HN 0.672 nan 8.230 nan 0.000 0.418 157 E N 4.684 124.785 120.200 -0.164 0.000 2.180 157 E HA 0.289 4.679 4.350 0.067 0.000 0.283 157 E C -1.075 175.380 176.600 -0.242 0.000 1.061 157 E CA -0.471 55.602 56.400 -0.545 0.000 0.861 157 E CB 0.769 30.128 29.700 -0.569 0.000 1.056 157 E HN 0.492 nan 8.360 nan 0.000 0.407 158 L N 7.121 128.222 121.223 -0.204 0.000 2.275 158 L HA 0.378 4.758 4.340 0.067 0.000 0.288 158 L C -2.103 174.742 176.870 -0.042 0.000 1.046 158 L CA -2.312 52.493 54.840 -0.058 0.000 0.805 158 L CB 1.045 43.111 42.059 0.012 0.000 1.193 158 L HN 0.402 nan 8.230 nan 0.000 0.426 159 P HA 0.001 nan 4.420 nan 0.000 0.269 159 P C -0.613 176.709 177.300 0.036 0.000 1.209 159 P CA -0.362 62.744 63.100 0.010 0.000 0.776 159 P CB 0.521 32.240 31.700 0.031 0.000 0.876 160 K N 1.862 122.283 120.400 0.034 0.000 2.489 160 K HA 0.206 4.566 4.320 0.067 0.000 0.278 160 K C 1.054 177.684 176.600 0.050 0.000 1.000 160 K CA 0.877 57.200 56.287 0.060 0.000 1.012 160 K CB -0.694 31.836 32.500 0.051 0.000 0.903 160 K HN 0.763 nan 8.250 nan 0.000 0.485 161 G N 2.118 110.953 108.800 0.058 0.000 2.159 161 G HA2 -0.255 3.745 3.960 0.067 0.000 0.256 161 G HA3 -0.255 3.745 3.960 0.067 0.000 0.256 161 G C 0.240 175.166 174.900 0.044 0.000 0.977 161 G CA 0.505 45.629 45.100 0.040 0.000 0.652 161 G HN 0.739 nan 8.290 nan 0.000 0.531 162 T N 0.426 115.016 114.554 0.060 0.000 2.904 162 T HA 0.486 4.876 4.350 0.067 0.000 0.290 162 T C 0.776 175.518 174.700 0.070 0.000 1.018 162 T CA -0.215 61.924 62.100 0.065 0.000 1.075 162 T CB 0.370 69.283 68.868 0.076 0.000 0.986 162 T HN 0.306 nan 8.240 nan 0.000 0.523 163 K N 2.035 122.476 120.400 0.068 0.000 2.451 163 K HA 0.495 4.855 4.320 0.067 0.000 0.280 163 K C -0.480 176.174 176.600 0.090 0.000 1.020 163 K CA -0.175 56.155 56.287 0.071 0.000 1.008 163 K CB 0.604 33.146 32.500 0.070 0.000 0.917 163 K HN 0.637 nan 8.250 nan 0.000 0.478 164 A N 1.656 124.534 122.820 0.096 0.000 2.555 164 A HA 0.604 4.964 4.320 0.067 0.000 0.297 164 A C -1.635 176.028 177.584 0.132 0.000 1.060 164 A CA -0.760 51.351 52.037 0.122 0.000 0.710 164 A CB 1.549 20.641 19.000 0.155 0.000 1.282 164 A HN 0.646 nan 8.150 nan 0.000 0.399 165 A N 1.196 124.102 122.820 0.144 0.000 2.303 165 A HA 0.649 5.009 4.320 0.067 0.000 0.320 165 A C -0.967 176.745 177.584 0.215 0.000 1.192 165 A CA -0.392 51.755 52.037 0.183 0.000 0.821 165 A CB 0.375 19.465 19.000 0.150 0.000 1.188 165 A HN 1.556 nan 8.150 nan 0.000 0.492 166 Y N 3.862 124.233 120.300 0.117 0.000 2.350 166 Y HA 0.485 5.080 4.550 0.074 0.000 0.340 166 Y C 0.664 176.642 175.900 0.129 0.000 1.006 166 Y CA -0.451 57.717 58.100 0.113 0.000 1.166 166 Y CB 0.924 39.432 38.460 0.079 0.000 1.168 166 Y HN 0.642 nan 8.280 nan 0.000 0.502 167 I N 1.231 121.559 120.570 -0.403 0.000 3.947 167 I HA 0.337 4.547 4.170 0.067 0.000 0.327 167 I C -0.215 175.678 176.117 -0.373 0.000 1.519 167 I CA -0.203 60.945 61.300 -0.253 0.000 1.122 167 I CB 0.462 38.389 38.000 -0.122 0.000 1.146 167 I HN 0.380 nan 8.210 nan 0.000 0.442 168 D N 2.531 122.441 120.400 -0.816 0.000 2.558 168 D HA 0.288 4.968 4.640 0.067 0.000 0.221 168 D C -0.458 175.765 176.300 -0.128 0.000 1.143 168 D CA 0.529 54.280 54.000 -0.415 0.000 1.010 168 D CB 0.455 41.021 40.800 -0.391 0.000 1.068 168 D HN 0.335 nan 8.370 nan 0.000 0.511 169 S N 1.351 117.027 115.700 -0.040 0.000 2.569 169 S HA 0.294 4.804 4.470 0.067 0.000 0.280 169 S C 0.899 175.531 174.600 0.054 0.000 1.111 169 S CA -0.734 57.494 58.200 0.047 0.000 0.887 169 S CB 1.257 64.510 63.200 0.089 0.000 1.095 169 S HN 0.149 nan 8.310 nan 0.000 0.476 170 K N 1.507 121.942 120.400 0.058 0.000 2.365 170 K HA -0.014 4.346 4.320 0.067 0.000 0.199 170 K C 1.470 178.124 176.600 0.089 0.000 1.045 170 K CA 0.696 57.023 56.287 0.067 0.000 0.962 170 K CB 0.043 32.569 32.500 0.042 0.000 0.759 170 K HN 0.747 nan 8.250 nan 0.000 0.469 171 E N 1.008 121.247 120.200 0.065 0.000 2.474 171 E HA -0.041 4.349 4.350 0.067 0.000 0.194 171 E C 1.541 178.208 176.600 0.112 0.000 1.041 171 E CA 0.349 56.767 56.400 0.030 0.000 0.874 171 E CB -0.040 29.657 29.700 -0.004 0.000 0.914 171 E HN 0.261 nan 8.360 nan 0.000 0.498 172 L N -0.000 121.318 121.223 0.158 0.000 2.470 172 L HA 0.220 4.600 4.340 0.067 0.000 0.219 172 L C 1.136 178.110 176.870 0.174 0.000 1.071 172 L CA 0.500 55.423 54.840 0.138 0.000 0.850 172 L CB 0.577 42.650 42.059 0.024 0.000 1.040 172 L HN -0.029 nan 8.230 nan 0.000 0.475 173 T N -1.080 113.561 114.554 0.146 0.000 2.886 173 T HA 0.559 4.949 4.350 0.067 0.000 0.292 173 T C 0.526 175.120 174.700 -0.176 0.000 1.012 173 T CA -0.088 61.971 62.100 -0.069 0.000 0.982 173 T CB 2.179 71.029 68.868 -0.030 0.000 1.018 173 T HN 0.070 nan 8.240 nan 0.000 0.451 174 A N 3.537 126.028 122.820 -0.548 0.000 2.206 174 A HA 0.221 4.581 4.320 0.067 0.000 0.211 174 A C 0.042 177.320 177.584 -0.511 0.000 1.158 174 A CA 0.741 52.458 52.037 -0.534 0.000 0.761 174 A CB -0.342 18.273 19.000 -0.643 0.000 0.801 174 A HN 0.796 nan 8.150 nan 0.000 0.473 175 Y N 0.411 120.626 120.300 -0.142 0.000 2.562 175 Y HA 0.275 4.868 4.550 0.071 0.000 0.363 175 Y C -2.469 173.397 175.900 -0.056 0.000 0.991 175 Y CA -2.991 55.060 58.100 -0.082 0.000 1.121 175 Y CB 0.610 39.017 38.460 -0.089 0.000 1.159 175 Y HN 0.150 nan 8.280 nan 0.000 0.651 176 P HA 0.158 nan 4.420 nan 0.000 0.269 176 P C 1.018 178.342 177.300 0.039 0.000 1.215 176 P CA 1.135 64.252 63.100 0.028 0.000 0.780 176 P CB 1.385 33.096 31.700 0.018 0.000 0.898 177 G N 1.887 110.707 108.800 0.033 0.000 2.194 177 G HA2 -0.269 3.731 3.960 0.067 0.000 0.236 177 G HA3 -0.269 3.731 3.960 0.067 0.000 0.236 177 G C 0.838 175.763 174.900 0.042 0.000 0.987 177 G CA 0.035 45.159 45.100 0.040 0.000 0.635 177 G HN 0.549 nan 8.290 nan 0.000 0.520 178 Q N -0.156 119.666 119.800 0.037 0.000 2.444 178 Q HA 0.143 4.523 4.340 0.067 0.000 0.206 178 Q C 0.956 176.980 176.000 0.039 0.000 0.948 178 Q CA 0.562 56.385 55.803 0.033 0.000 0.946 178 Q CB 0.118 28.871 28.738 0.025 0.000 1.027 178 Q HN 0.519 nan 8.270 nan 0.000 0.513 179 Q N 0.557 120.382 119.800 0.042 0.000 2.453 179 Q HA -0.220 4.160 4.340 0.067 0.000 0.294 179 Q C -0.595 175.450 176.000 0.074 0.000 1.295 179 Q CA 0.919 56.788 55.803 0.110 0.000 0.853 179 Q CB -1.852 26.979 28.738 0.156 0.000 1.193 179 Q HN 0.585 nan 8.270 nan 0.000 0.461 180 E N -0.141 120.020 120.200 -0.065 0.000 2.360 180 E HA 0.314 4.704 4.350 0.067 0.000 0.269 180 E C -0.609 175.977 176.600 -0.023 0.000 1.022 180 E CA -0.253 56.129 56.400 -0.031 0.000 0.887 180 E CB 0.811 30.481 29.700 -0.050 0.000 0.990 180 E HN 0.068 nan 8.360 nan 0.000 0.426 181 V N 5.929 125.901 119.914 0.097 0.000 2.417 181 V HA 0.243 4.403 4.120 0.067 0.000 0.291 181 V C -0.512 175.640 176.094 0.097 0.000 1.024 181 V CA -0.827 61.565 62.300 0.154 0.000 0.861 181 V CB 1.389 33.358 31.823 0.243 0.000 0.985 181 V HN 0.591 nan 8.190 nan 0.000 0.436 182 L N 6.771 128.039 121.223 0.075 0.000 2.264 182 L HA 0.582 4.962 4.340 0.067 0.000 0.289 182 L C -0.451 176.462 176.870 0.072 0.000 1.044 182 L CA 0.307 55.172 54.840 0.042 0.000 0.807 182 L CB 0.941 42.976 42.059 -0.041 0.000 1.192 182 L HN 0.500 nan 8.230 nan 0.000 0.425 183 L N 6.272 127.550 121.223 0.093 0.000 2.344 183 L HA 0.591 4.971 4.340 0.067 0.000 0.272 183 L C -2.024 174.935 176.870 0.148 0.000 1.035 183 L CA -2.145 52.761 54.840 0.110 0.000 0.807 183 L CB 1.050 43.167 42.059 0.096 0.000 1.237 183 L HN 0.454 nan 8.230 nan 0.000 0.442 184 P HA 0.000 nan 4.420 nan 0.000 0.267 184 P C -0.965 176.328 177.300 -0.011 0.000 1.201 184 P CA -0.279 62.893 63.100 0.120 0.000 0.775 184 P CB 0.295 32.037 31.700 0.070 0.000 0.854 185 R N 1.634 121.960 120.500 -0.289 0.000 2.679 185 R HA 0.329 4.709 4.340 0.067 0.000 0.268 185 R C 0.769 176.956 176.300 -0.187 0.000 1.044 185 R CA 0.241 56.054 56.100 -0.478 0.000 1.105 185 R CB -0.925 28.848 30.300 -0.878 0.000 0.989 185 R HN 0.746 nan 8.270 nan 0.000 0.447 186 G N 1.507 110.232 108.800 -0.125 0.000 2.137 186 G HA2 -0.264 3.736 3.960 0.067 0.000 0.237 186 G HA3 -0.264 3.736 3.960 0.067 0.000 0.237 186 G C -0.053 174.842 174.900 -0.008 0.000 1.002 186 G CA 0.284 45.351 45.100 -0.056 0.000 0.702 186 G HN 0.754 nan 8.290 nan 0.000 0.515 187 T N 1.085 115.649 114.554 0.017 0.000 2.928 187 T HA 0.419 4.809 4.350 0.067 0.000 0.305 187 T C 0.361 175.094 174.700 0.054 0.000 1.035 187 T CA 0.634 62.773 62.100 0.065 0.000 1.145 187 T CB 0.858 69.789 68.868 0.105 0.000 0.963 187 T HN 0.468 nan 8.240 nan 0.000 0.545 188 E N 1.784 121.986 120.200 0.005 0.000 2.212 188 E HA 0.506 4.896 4.350 0.067 0.000 0.268 188 E C -1.226 175.266 176.600 -0.180 0.000 0.902 188 E CA -0.920 55.372 56.400 -0.181 0.000 0.779 188 E CB 1.731 31.215 29.700 -0.359 0.000 1.172 188 E HN 0.720 nan 8.360 nan 0.000 0.409 189 Y N -0.936 119.223 120.300 -0.234 0.000 2.492 189 Y HA 0.764 5.360 4.550 0.076 0.000 0.346 189 Y C -0.987 174.806 175.900 -0.177 0.000 0.997 189 Y CA -1.525 56.462 58.100 -0.187 0.000 1.025 189 Y CB 1.254 39.691 38.460 -0.039 0.000 1.263 189 Y HN 0.452 nan 8.280 nan 0.000 0.454 190 A N 3.090 125.881 122.820 -0.048 0.000 2.249 190 A HA 0.635 4.995 4.320 0.067 0.000 0.314 190 A C -0.846 176.823 177.584 0.142 0.000 1.290 190 A CA -0.803 51.224 52.037 -0.017 0.000 0.893 190 A CB 0.268 19.276 19.000 0.014 0.000 1.165 190 A HN 0.691 nan 8.150 nan 0.000 0.530 191 V N 3.468 123.492 119.914 0.183 0.000 2.521 191 V HA 0.274 4.434 4.120 0.067 0.000 0.286 191 V C 1.561 177.733 176.094 0.130 0.000 1.034 191 V CA 1.157 63.583 62.300 0.210 0.000 1.045 191 V CB 1.068 33.049 31.823 0.264 0.000 0.974 191 V HN 1.070 nan 8.190 nan 0.000 0.480 192 G N 3.662 112.529 108.800 0.112 0.000 2.441 192 G HA2 0.225 4.225 3.960 0.067 0.000 0.212 192 G HA3 0.225 4.225 3.960 0.067 0.000 0.212 192 G C 0.444 175.383 174.900 0.065 0.000 1.164 192 G CA 0.833 45.983 45.100 0.083 0.000 0.811 192 G HN 0.893 nan 8.290 nan 0.000 0.535 193 S N -1.913 113.822 115.700 0.059 0.000 2.587 193 S HA 0.562 5.072 4.470 0.067 0.000 0.269 193 S C -1.704 172.911 174.600 0.025 0.000 1.154 193 S CA -0.737 57.486 58.200 0.038 0.000 0.824 193 S CB 2.142 65.358 63.200 0.027 0.000 1.118 193 S HN 0.416 nan 8.310 nan 0.000 0.462 194 V N 1.761 121.681 119.914 0.010 0.000 2.443 194 V HA 0.614 4.774 4.120 0.067 0.000 0.293 194 V C -0.443 175.642 176.094 -0.016 0.000 1.021 194 V CA -0.455 61.837 62.300 -0.015 0.000 0.848 194 V CB 1.108 32.910 31.823 -0.035 0.000 0.998 194 V HN 0.916 nan 8.190 nan 0.000 0.424 195 K N 4.009 124.397 120.400 -0.021 0.000 2.444 195 K HA 0.724 5.084 4.320 0.067 0.000 0.252 195 K C -1.232 175.360 176.600 -0.014 0.000 0.993 195 K CA -0.968 55.312 56.287 -0.012 0.000 0.847 195 K CB 2.846 35.341 32.500 -0.007 0.000 1.340 195 K HN 0.379 nan 8.250 nan 0.000 0.446 196 L N 1.646 122.871 121.223 0.005 0.000 2.375 196 L HA 0.167 4.548 4.340 0.067 0.000 0.271 196 L C 1.187 178.066 176.870 0.014 0.000 1.107 196 L CA -0.107 54.746 54.840 0.022 0.000 0.806 196 L CB 1.438 43.528 42.059 0.050 0.000 1.146 196 L HN 0.887 nan 8.230 nan 0.000 0.447 197 S N 0.886 116.598 115.700 0.020 0.000 2.612 197 S HA -0.109 4.402 4.470 0.067 0.000 0.236 197 S C 0.881 175.483 174.600 0.003 0.000 1.395 197 S CA 0.223 58.427 58.200 0.007 0.000 1.010 197 S CB 0.171 63.379 63.200 0.015 0.000 0.829 197 S HN 0.717 nan 8.310 nan 0.000 0.491 198 D N 1.628 122.026 120.400 -0.003 0.000 2.084 198 D HA -0.079 4.601 4.640 0.067 0.000 0.199 198 D C 1.935 178.236 176.300 0.002 0.000 0.981 198 D CA 1.481 55.478 54.000 -0.006 0.000 0.841 198 D CB -0.757 40.035 40.800 -0.013 0.000 0.997 198 D HN 0.627 nan 8.370 nan 0.000 0.454 199 N N 1.357 120.060 118.700 0.004 0.000 2.223 199 N HA -0.171 4.609 4.740 0.067 0.000 0.185 199 N C 0.679 176.197 175.510 0.014 0.000 1.016 199 N CA 0.666 53.718 53.050 0.005 0.000 0.863 199 N CB -0.292 38.199 38.487 0.006 0.000 0.983 199 N HN 0.291 nan 8.380 nan 0.000 0.429 200 K N -1.191 119.231 120.400 0.036 0.000 3.349 200 K HA -0.202 4.158 4.320 0.067 0.000 0.310 200 K C 0.285 176.955 176.600 0.117 0.000 1.267 200 K CA 0.838 57.168 56.287 0.072 0.000 0.920 200 K CB -0.932 31.596 32.500 0.047 0.000 1.240 200 K HN 0.348 nan 8.250 nan 0.000 0.453 201 R N 0.629 121.185 120.500 0.093 0.000 2.362 201 R HA 0.145 4.525 4.340 0.067 0.000 0.227 201 R C 0.267 176.712 176.300 0.242 0.000 0.905 201 R CA 0.016 56.175 56.100 0.097 0.000 1.067 201 R CB 0.476 30.780 30.300 0.007 0.000 1.078 201 R HN 0.049 nan 8.270 nan 0.000 0.516 202 K N 1.162 121.680 120.400 0.196 0.000 2.468 202 K HA 0.405 4.765 4.320 0.067 0.000 0.252 202 K C -1.220 175.400 176.600 0.033 0.000 0.932 202 K CA -0.563 55.793 56.287 0.115 0.000 0.794 202 K CB 1.683 34.207 32.500 0.038 0.000 1.241 202 K HN -0.106 nan 8.250 nan 0.000 0.428 203 I N 5.470 125.987 120.570 -0.089 0.000 2.321 203 I HA 0.317 4.527 4.170 0.067 0.000 0.291 203 I C -0.276 175.782 176.117 -0.098 0.000 0.998 203 I CA -0.622 60.597 61.300 -0.135 0.000 1.227 203 I CB 1.096 38.931 38.000 -0.275 0.000 1.368 203 I HN 0.403 nan 8.210 nan 0.000 0.466 204 I N 7.458 127.990 120.570 -0.064 0.000 2.330 204 I HA 0.377 4.587 4.170 0.067 0.000 0.289 204 I C -0.256 175.829 176.117 -0.053 0.000 1.001 204 I CA -0.490 60.778 61.300 -0.053 0.000 1.193 204 I CB 1.304 39.285 38.000 -0.031 0.000 1.345 204 I HN 0.409 nan 8.210 nan 0.000 0.461 205 I N 5.980 126.511 120.570 -0.065 0.000 2.307 205 I HA 0.218 4.428 4.170 0.067 0.000 0.289 205 I C 0.066 176.161 176.117 -0.037 0.000 1.021 205 I CA -0.120 61.155 61.300 -0.042 0.000 1.224 205 I CB 1.158 39.133 38.000 -0.042 0.000 1.376 205 I HN 0.496 nan 8.210 nan 0.000 0.470 206 T N 5.831 120.384 114.554 -0.002 0.000 2.799 206 T HA 0.742 5.132 4.350 0.067 0.000 0.286 206 T C -0.042 174.700 174.700 0.070 0.000 0.973 206 T CA -0.471 61.637 62.100 0.014 0.000 1.035 206 T CB 1.487 70.364 68.868 0.015 0.000 0.932 206 T HN 0.719 nan 8.240 nan 0.000 0.469 207 A N 2.541 125.412 122.820 0.084 0.000 2.594 207 A HA 0.803 5.163 4.320 0.067 0.000 0.291 207 A C -1.254 176.400 177.584 0.117 0.000 1.105 207 A CA -0.716 51.402 52.037 0.135 0.000 0.694 207 A CB 1.463 20.599 19.000 0.226 0.000 1.291 207 A HN 0.614 nan 8.150 nan 0.000 0.410 208 V N 1.150 121.144 119.914 0.133 0.000 2.384 208 V HA 0.419 4.579 4.120 0.067 0.000 0.287 208 V C -0.027 176.150 176.094 0.138 0.000 1.020 208 V CA -0.623 61.742 62.300 0.107 0.000 0.850 208 V CB 1.316 33.212 31.823 0.121 0.000 0.987 208 V HN 0.670 nan 8.190 nan 0.000 0.436 209 V N 5.201 125.183 119.914 0.114 0.000 2.686 209 V HA 0.299 4.459 4.120 0.067 0.000 0.295 209 V C 0.075 176.326 176.094 0.262 0.000 1.055 209 V CA -0.320 62.065 62.300 0.141 0.000 1.050 209 V CB 0.952 32.835 31.823 0.100 0.000 0.984 209 V HN 0.565 nan 8.190 nan 0.000 0.482 210 F N 3.679 123.664 119.950 0.059 0.000 2.456 210 F HA 0.286 4.853 4.527 0.067 0.000 0.358 210 F C 0.687 176.505 175.800 0.029 0.000 1.095 210 F CA -0.861 57.158 58.000 0.032 0.000 1.216 210 F CB 0.286 39.300 39.000 0.022 0.000 1.125 210 F HN 0.443 nan 8.300 nan 0.000 0.549 211 K N 3.716 124.221 120.400 0.175 0.000 2.489 211 K HA 0.099 4.459 4.320 0.067 0.000 0.278 211 K C -0.299 176.359 176.600 0.097 0.000 1.000 211 K CA 0.228 56.576 56.287 0.102 0.000 1.012 211 K CB 0.548 33.076 32.500 0.047 0.000 0.903 211 K HN 0.668 nan 8.250 nan 0.000 0.485 212 K N 0.000 120.451 120.400 0.084 0.000 2.780 212 K HA 0.000 4.360 4.320 0.067 0.000 0.191 212 K CA 0.000 56.329 56.287 0.069 0.000 0.838 212 K CB 0.000 32.544 32.500 0.074 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543