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 3og9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTDYVFKAGR KDLAPLLLLH STGGDEHQLV EIAEMIAPSH PILSIRGRIN DATA SEQUENCE EQGVNRYFKL RGLGGFTKEN FDLESLDEET DWLTDEVSLL AEKHDLDVHK DATA SEQUENCE MIAIGYSNGA NVALNMFLRG KINFDKIIAF HGMQLEDFEQ TVQLDDKHVF DATA SEQUENCE LSYAPNDMIV PQKNFGDLKG DLEDSGCQLE IYESSLGHQL TQEEVLAAKK DATA SEQUENCE WLTETK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.388 176.300 0.146 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 T N 2.012 116.702 114.554 0.227 0.000 2.884 2 T HA 0.507 4.857 4.350 0.001 0.000 0.298 2 T C -0.264 174.631 174.700 0.324 0.000 0.998 2 T CA 0.199 62.492 62.100 0.322 0.000 1.124 2 T CB 0.515 69.622 68.868 0.398 0.000 0.931 2 T HN 0.633 nan 8.240 nan 0.000 0.531 3 D N 3.400 123.973 120.400 0.288 0.000 2.317 3 D HA 0.372 5.012 4.640 0.001 0.000 0.234 3 D C -0.434 176.058 176.300 0.319 0.000 1.112 3 D CA -0.079 54.061 54.000 0.233 0.000 0.840 3 D CB 1.102 41.986 40.800 0.140 0.000 1.078 3 D HN 0.655 nan 8.370 nan 0.000 0.486 4 Y N -1.025 119.339 120.300 0.107 0.000 2.638 4 Y HA 0.632 5.183 4.550 0.001 0.000 0.335 4 Y C -1.873 174.047 175.900 0.033 0.000 1.155 4 Y CA -1.119 57.035 58.100 0.088 0.000 1.046 4 Y CB 0.989 39.531 38.460 0.137 0.000 1.303 4 Y HN 0.035 nan 8.280 nan 0.000 0.460 5 V N 3.241 123.118 119.914 -0.063 0.000 2.540 5 V HA 0.444 4.565 4.120 0.001 0.000 0.302 5 V C -1.296 174.837 176.094 0.065 0.000 1.035 5 V CA -0.642 61.555 62.300 -0.171 0.000 0.873 5 V CB 1.540 33.235 31.823 -0.213 0.000 0.992 5 V HN 0.710 nan 8.190 nan 0.000 0.428 6 F N 5.046 124.906 119.950 -0.151 0.000 2.482 6 F HA 0.667 5.194 4.527 0.000 0.000 0.331 6 F C -0.192 175.543 175.800 -0.109 0.000 1.115 6 F CA -0.679 57.239 58.000 -0.137 0.000 0.955 6 F CB 1.451 40.188 39.000 -0.437 0.000 1.136 6 F HN 0.358 nan 8.300 nan 0.000 0.452 7 K N 5.711 125.481 120.400 -1.050 0.000 2.413 7 K HA 0.681 5.001 4.320 0.001 0.000 0.257 7 K C -0.644 175.295 176.600 -1.101 0.000 0.946 7 K CA -0.990 54.804 56.287 -0.822 0.000 0.823 7 K CB 1.873 34.157 32.500 -0.361 0.000 1.109 7 K HN 0.742 nan 8.250 nan 0.000 0.427 8 A N 2.233 124.572 122.820 -0.801 0.000 2.466 8 A HA 0.585 4.906 4.320 0.001 0.000 0.238 8 A C 0.419 177.893 177.584 -0.184 0.000 1.074 8 A CA 0.473 52.291 52.037 -0.365 0.000 0.774 8 A CB 0.408 19.412 19.000 0.007 0.000 1.015 8 A HN 0.858 nan 8.150 nan 0.000 0.498 9 G N 0.112 108.878 108.800 -0.057 0.000 3.021 9 G HA2 0.530 4.490 3.960 0.001 0.000 0.290 9 G HA3 0.530 4.490 3.960 0.001 0.000 0.290 9 G C -0.677 174.220 174.900 -0.006 0.000 1.291 9 G CA -0.941 44.139 45.100 -0.033 0.000 0.834 9 G HN 0.796 nan 8.290 nan 0.000 0.564 10 R N 0.081 120.562 120.500 -0.032 0.000 2.401 10 R HA 0.221 4.562 4.340 0.001 0.000 0.299 10 R C 1.034 177.310 176.300 -0.040 0.000 1.064 10 R CA -0.499 55.578 56.100 -0.039 0.000 1.000 10 R CB 0.813 31.072 30.300 -0.068 0.000 0.973 10 R HN 0.256 nan 8.270 nan 0.000 0.438 11 K N 1.852 122.246 120.400 -0.010 0.000 2.152 11 K HA -0.176 4.145 4.320 0.001 0.000 0.206 11 K C 1.147 177.734 176.600 -0.023 0.000 1.048 11 K CA 1.814 58.103 56.287 0.004 0.000 0.933 11 K CB -0.038 32.472 32.500 0.017 0.000 0.721 11 K HN 0.687 nan 8.250 nan 0.000 0.447 12 D N -0.519 119.853 120.400 -0.047 0.000 2.347 12 D HA -0.104 4.536 4.640 0.001 0.000 0.213 12 D C 0.273 176.507 176.300 -0.110 0.000 0.985 12 D CA 0.173 54.138 54.000 -0.059 0.000 0.879 12 D CB 0.026 40.795 40.800 -0.052 0.000 0.919 12 D HN 0.133 nan 8.370 nan 0.000 0.526 13 L N 1.138 122.252 121.223 -0.182 0.000 2.350 13 L HA 0.412 4.752 4.340 0.001 0.000 0.275 13 L C 0.719 177.447 176.870 -0.237 0.000 1.099 13 L CA -1.018 53.593 54.840 -0.381 0.000 0.808 13 L CB 1.384 42.984 42.059 -0.765 0.000 1.149 13 L HN -0.079 nan 8.230 nan 0.000 0.442 14 A N 5.242 127.988 122.820 -0.123 0.000 2.546 14 A HA 0.280 4.601 4.320 0.001 0.000 0.243 14 A C -2.189 175.502 177.584 0.178 0.000 1.063 14 A CA -0.764 51.319 52.037 0.077 0.000 0.757 14 A CB -0.695 18.393 19.000 0.146 0.000 0.991 14 A HN 0.401 nan 8.150 nan 0.000 0.503 15 P HA 0.336 nan 4.420 nan 0.000 0.275 15 P C -0.843 176.531 177.300 0.122 0.000 1.228 15 P CA -0.028 63.151 63.100 0.130 0.000 0.786 15 P CB 0.642 32.414 31.700 0.119 0.000 0.927 16 L N 2.463 123.747 121.223 0.103 0.000 2.295 16 L HA 0.469 4.810 4.340 0.001 0.000 0.285 16 L C 0.262 177.169 176.870 0.061 0.000 1.035 16 L CA -1.067 53.802 54.840 0.049 0.000 0.806 16 L CB 1.192 43.258 42.059 0.011 0.000 1.214 16 L HN 0.234 nan 8.230 nan 0.000 0.426 17 L N 5.001 126.243 121.223 0.032 0.000 2.280 17 L HA 0.506 4.846 4.340 0.001 0.000 0.287 17 L C -0.733 176.139 176.870 0.003 0.000 1.023 17 L CA 0.001 54.874 54.840 0.055 0.000 0.819 17 L CB 0.990 43.119 42.059 0.117 0.000 1.212 17 L HN 0.428 nan 8.230 nan 0.000 0.420 18 L N 6.525 127.782 121.223 0.057 0.000 2.295 18 L HA 0.529 4.870 4.340 0.001 0.000 0.285 18 L C -0.812 176.123 176.870 0.107 0.000 1.035 18 L CA -0.599 54.283 54.840 0.071 0.000 0.806 18 L CB 1.349 43.467 42.059 0.099 0.000 1.214 18 L HN 0.532 nan 8.230 nan 0.000 0.426 19 L N 3.143 124.414 121.223 0.079 0.000 2.406 19 L HA 0.390 4.730 4.340 0.001 0.000 0.272 19 L C -0.342 176.631 176.870 0.172 0.000 0.980 19 L CA -0.922 53.952 54.840 0.057 0.000 0.831 19 L CB 1.720 43.623 42.059 -0.260 0.000 1.253 19 L HN 0.659 nan 8.230 nan 0.000 0.406 20 H N 0.644 119.964 119.070 0.417 0.000 2.544 20 H HA 0.504 5.060 4.556 0.001 0.000 0.365 20 H C 0.408 175.896 175.328 0.268 0.000 1.268 20 H CA -0.686 55.547 56.048 0.309 0.000 1.400 20 H CB 0.546 30.439 29.762 0.218 0.000 1.538 20 H HN 0.551 nan 8.280 nan 0.000 0.597 21 S N 0.185 116.079 115.700 0.323 0.000 2.634 21 S HA 0.141 4.612 4.470 0.001 0.000 0.261 21 S C -0.071 174.658 174.600 0.213 0.000 1.271 21 S CA -0.618 57.615 58.200 0.056 0.000 0.985 21 S CB 0.212 63.226 63.200 -0.311 0.000 0.968 21 S HN 0.788 nan 8.310 nan 0.000 0.568 22 T N 1.375 115.975 114.554 0.076 0.000 2.908 22 T HA 0.446 4.797 4.350 0.001 0.000 0.301 22 T C 1.489 176.219 174.700 0.051 0.000 1.019 22 T CA 0.997 63.136 62.100 0.064 0.000 1.152 22 T CB -0.254 68.621 68.868 0.011 0.000 0.966 22 T HN 1.595 nan 8.240 nan 0.000 0.540 23 G N 2.423 111.236 108.800 0.022 0.000 2.205 23 G HA2 -0.179 3.781 3.960 0.001 0.000 0.261 23 G HA3 -0.179 3.781 3.960 0.001 0.000 0.261 23 G C 0.533 175.395 174.900 -0.062 0.000 0.980 23 G CA 0.027 45.114 45.100 -0.021 0.000 0.632 23 G HN 1.122 nan 8.290 nan 0.000 0.533 24 G N -0.160 108.597 108.800 -0.073 0.000 2.525 24 G HA2 0.660 4.620 3.960 0.001 0.000 0.287 24 G HA3 0.660 4.620 3.960 0.001 0.000 0.287 24 G C -0.118 174.429 174.900 -0.588 0.000 1.350 24 G CA 0.755 45.763 45.100 -0.154 0.000 1.039 24 G HN 1.042 nan 8.290 nan 0.000 0.513 25 D N -3.918 116.219 120.400 -0.439 0.000 2.825 25 D HA 0.150 4.790 4.640 0.001 0.000 0.327 25 D C 0.984 177.248 176.300 -0.060 0.000 1.277 25 D CA -0.338 53.414 54.000 -0.412 0.000 0.950 25 D CB 0.198 40.916 40.800 -0.136 0.000 1.438 25 D HN 0.398 nan 8.370 nan 0.000 0.526 26 E N -0.423 119.786 120.200 0.016 0.000 2.418 26 E HA -0.183 4.168 4.350 0.001 0.000 0.197 26 E C 0.629 177.158 176.600 -0.119 0.000 1.026 26 E CA 1.101 57.517 56.400 0.028 0.000 0.862 26 E CB -0.498 29.190 29.700 -0.020 0.000 0.799 26 E HN 0.553 nan 8.360 nan 0.000 0.518 27 H N 0.357 119.463 119.070 0.060 0.000 2.563 27 H HA 0.112 4.669 4.556 0.001 0.000 0.264 27 H C 1.932 177.290 175.328 0.049 0.000 0.957 27 H CA 0.561 56.633 56.048 0.041 0.000 1.173 27 H CB 0.436 30.204 29.762 0.011 0.000 1.420 27 H HN 0.310 nan 8.280 nan 0.000 0.551 28 Q N 1.254 121.150 119.800 0.160 0.000 2.045 28 Q HA -0.127 4.214 4.340 0.001 0.000 0.206 28 Q C 1.446 177.520 176.000 0.123 0.000 0.991 28 Q CA 1.273 57.160 55.803 0.141 0.000 0.851 28 Q CB 0.080 28.922 28.738 0.173 0.000 0.911 28 Q HN 0.409 nan 8.270 nan 0.000 0.418 29 L N 0.104 121.409 121.223 0.136 0.000 2.628 29 L HA 0.050 4.391 4.340 0.001 0.000 0.229 29 L C 1.778 178.684 176.870 0.061 0.000 1.137 29 L CA -0.408 54.493 54.840 0.102 0.000 0.909 29 L CB 0.499 42.646 42.059 0.146 0.000 1.137 29 L HN 0.089 nan 8.230 nan 0.000 0.470 30 V N 0.120 120.071 119.914 0.061 0.000 2.295 30 V HA -0.261 3.859 4.120 0.001 0.000 0.246 30 V C 2.274 178.374 176.094 0.011 0.000 1.049 30 V CA 1.862 64.184 62.300 0.036 0.000 1.024 30 V CB -0.242 31.611 31.823 0.050 0.000 0.648 30 V HN 0.488 nan 8.190 nan 0.000 0.447 31 E N -0.392 119.813 120.200 0.008 0.000 2.150 31 E HA -0.142 4.209 4.350 0.001 0.000 0.193 31 E C 2.170 178.751 176.600 -0.032 0.000 0.985 31 E CA 1.145 57.536 56.400 -0.015 0.000 0.814 31 E CB -0.124 29.565 29.700 -0.018 0.000 0.752 31 E HN 0.565 nan 8.360 nan 0.000 0.466 32 I N 0.981 121.529 120.570 -0.037 0.000 2.252 32 I HA -0.233 3.937 4.170 0.001 0.000 0.245 32 I C 2.513 178.605 176.117 -0.041 0.000 1.102 32 I CA 0.766 62.028 61.300 -0.064 0.000 1.385 32 I CB -0.205 37.733 38.000 -0.103 0.000 1.064 32 I HN 0.067 nan 8.210 nan 0.000 0.414 33 A N 0.502 123.313 122.820 -0.015 0.000 1.902 33 A HA -0.242 4.078 4.320 0.001 0.000 0.217 33 A C 2.175 179.731 177.584 -0.047 0.000 1.181 33 A CA 1.744 53.768 52.037 -0.022 0.000 0.623 33 A CB -0.604 18.392 19.000 -0.007 0.000 0.818 33 A HN 0.433 nan 8.150 nan 0.000 0.443 34 E N -0.597 119.581 120.200 -0.036 0.000 2.118 34 E HA -0.210 4.140 4.350 0.001 0.000 0.195 34 E C 2.093 178.667 176.600 -0.044 0.000 0.992 34 E CA 1.576 57.954 56.400 -0.036 0.000 0.804 34 E CB -0.296 29.387 29.700 -0.029 0.000 0.741 34 E HN 0.695 nan 8.360 nan 0.000 0.458 35 M N 0.125 119.695 119.600 -0.051 0.000 2.077 35 M HA -0.151 4.329 4.480 0.001 0.000 0.261 35 M C 2.379 178.638 176.300 -0.070 0.000 1.070 35 M CA 1.449 56.714 55.300 -0.059 0.000 1.125 35 M CB -0.351 32.206 32.600 -0.071 0.000 1.339 35 M HN 0.105 nan 8.290 nan 0.000 0.409 36 I N -0.111 120.411 120.570 -0.080 0.000 2.226 36 I HA -0.174 3.997 4.170 0.001 0.000 0.245 36 I C 0.940 176.969 176.117 -0.147 0.000 1.100 36 I CA 0.778 62.018 61.300 -0.100 0.000 1.374 36 I CB -0.188 37.764 38.000 -0.080 0.000 1.057 36 I HN 0.241 nan 8.210 nan 0.000 0.413 37 A N 0.856 123.566 122.820 -0.184 0.000 3.266 37 A HA 0.491 4.811 4.320 0.001 0.000 0.310 37 A C -2.611 174.909 177.584 -0.106 0.000 1.066 37 A CA -1.116 50.709 52.037 -0.353 0.000 0.839 37 A CB -0.202 18.346 19.000 -0.752 0.000 1.192 37 A HN -0.102 nan 8.150 nan 0.000 0.496 38 P HA 0.197 nan 4.420 nan 0.000 0.264 38 P C 0.780 178.173 177.300 0.154 0.000 1.193 38 P CA 1.177 64.312 63.100 0.059 0.000 0.763 38 P CB 0.827 32.545 31.700 0.030 0.000 0.810 39 S N -0.736 115.017 115.700 0.088 0.000 2.929 39 S HA -0.191 4.280 4.470 0.001 0.000 0.271 39 S C 0.489 175.127 174.600 0.063 0.000 1.295 39 S CA 0.642 58.873 58.200 0.052 0.000 1.277 39 S CB -2.202 61.007 63.200 0.015 0.000 1.557 39 S HN 0.666 nan 8.310 nan 0.000 0.666 40 H N 2.092 121.141 119.070 -0.035 0.000 2.732 40 H HA 0.199 4.755 4.556 0.001 0.000 0.351 40 H C -2.399 172.905 175.328 -0.041 0.000 1.090 40 H CA -1.232 54.799 56.048 -0.028 0.000 1.431 40 H CB 0.232 29.980 29.762 -0.024 0.000 1.447 40 H HN 0.191 nan 8.280 nan 0.000 0.582 41 P HA 0.061 nan 4.420 nan 0.000 0.269 41 P C -0.265 177.045 177.300 0.017 0.000 1.209 41 P CA 0.369 63.474 63.100 0.008 0.000 0.776 41 P CB 0.670 32.450 31.700 0.134 0.000 0.876 42 I N 2.592 123.093 120.570 -0.115 0.000 2.436 42 I HA 0.362 4.533 4.170 0.001 0.000 0.289 42 I C -0.673 175.465 176.117 0.035 0.000 1.010 42 I CA -0.816 60.458 61.300 -0.044 0.000 1.098 42 I CB 1.673 39.622 38.000 -0.085 0.000 1.266 42 I HN 0.125 nan 8.210 nan 0.000 0.434 43 L N 5.957 127.268 121.223 0.145 0.000 2.356 43 L HA 0.598 4.938 4.340 0.001 0.000 0.277 43 L C -0.663 176.311 176.870 0.172 0.000 0.996 43 L CA 0.096 55.071 54.840 0.225 0.000 0.822 43 L CB 1.854 44.055 42.059 0.236 0.000 1.256 43 L HN 0.512 nan 8.230 nan 0.000 0.413 44 S N 5.865 121.687 115.700 0.203 0.000 2.707 44 S HA 0.719 5.190 4.470 0.001 0.000 0.303 44 S C -0.954 173.800 174.600 0.256 0.000 1.132 44 S CA -0.493 57.816 58.200 0.181 0.000 1.046 44 S CB 0.446 63.709 63.200 0.104 0.000 1.004 44 S HN 0.497 nan 8.310 nan 0.000 0.483 45 I N 4.482 125.226 120.570 0.289 0.000 2.406 45 I HA 0.477 4.647 4.170 0.001 0.000 0.290 45 I C 0.427 176.818 176.117 0.457 0.000 0.999 45 I CA -0.824 60.691 61.300 0.358 0.000 1.124 45 I CB 1.630 39.802 38.000 0.288 0.000 1.289 45 I HN 0.476 nan 8.210 nan 0.000 0.441 46 R N 3.870 124.612 120.500 0.402 0.000 2.543 46 R HA 0.343 4.684 4.340 0.001 0.000 0.277 46 R C 0.338 176.782 176.300 0.241 0.000 1.074 46 R CA -0.196 56.122 56.100 0.363 0.000 1.076 46 R CB 0.961 31.377 30.300 0.194 0.000 0.993 46 R HN 0.867 nan 8.270 nan 0.000 0.459 47 G N 2.193 110.877 108.800 -0.194 0.000 2.594 47 G HA2 -0.000 3.960 3.960 0.001 0.000 0.243 47 G HA3 -0.000 3.960 3.960 0.001 0.000 0.243 47 G C 0.321 175.128 174.900 -0.156 0.000 1.229 47 G CA -0.483 44.325 45.100 -0.485 0.000 0.843 47 G HN 0.735 nan 8.290 nan 0.000 0.578 48 R N -0.068 120.327 120.500 -0.175 0.000 2.280 48 R HA 0.088 4.428 4.340 0.001 0.000 0.195 48 R C 0.293 176.499 176.300 -0.156 0.000 0.935 48 R CA -0.129 55.825 56.100 -0.244 0.000 1.033 48 R CB 0.122 30.136 30.300 -0.477 0.000 0.964 48 R HN 0.304 nan 8.270 nan 0.000 0.489 49 I N 2.616 123.118 120.570 -0.114 0.000 2.395 49 I HA 0.031 4.201 4.170 0.001 0.000 0.289 49 I C 0.013 176.084 176.117 -0.077 0.000 1.023 49 I CA -0.231 61.022 61.300 -0.079 0.000 1.350 49 I CB 0.813 38.781 38.000 -0.053 0.000 1.409 49 I HN 0.241 nan 8.210 nan 0.000 0.507 50 N N 2.758 121.422 118.700 -0.061 0.000 2.595 50 N HA 0.165 4.905 4.740 0.001 0.000 0.291 50 N C -0.533 174.954 175.510 -0.038 0.000 1.706 50 N CA -0.561 52.457 53.050 -0.052 0.000 0.867 50 N CB 0.035 38.491 38.487 -0.052 0.000 1.414 50 N HN 0.422 nan 8.380 nan 0.000 0.492 51 E N 1.231 121.411 120.200 -0.033 0.000 2.417 51 E HA -0.009 4.342 4.350 0.001 0.000 0.261 51 E C -0.148 176.440 176.600 -0.020 0.000 1.000 51 E CA 0.247 56.633 56.400 -0.022 0.000 0.919 51 E CB 0.349 30.040 29.700 -0.015 0.000 0.955 51 E HN 0.299 nan 8.360 nan 0.000 0.455 52 Q N 1.748 121.538 119.800 -0.016 0.000 2.481 52 Q HA -0.283 4.058 4.340 0.001 0.000 0.258 52 Q C 0.811 176.800 176.000 -0.018 0.000 0.961 52 Q CA 0.451 56.245 55.803 -0.014 0.000 1.121 52 Q CB -1.910 26.822 28.738 -0.010 0.000 1.503 52 Q HN 1.059 nan 8.270 nan 0.000 0.544 53 G N -1.650 107.137 108.800 -0.023 0.000 2.175 53 G HA2 -0.325 3.636 3.960 0.001 0.000 0.265 53 G HA3 -0.325 3.636 3.960 0.001 0.000 0.265 53 G C 0.165 175.045 174.900 -0.033 0.000 0.979 53 G CA 0.205 45.289 45.100 -0.027 0.000 0.663 53 G HN 0.500 nan 8.290 nan 0.000 0.533 54 V N 1.563 121.457 119.914 -0.033 0.000 2.364 54 V HA 0.334 4.455 4.120 0.001 0.000 0.272 54 V C 0.335 176.400 176.094 -0.049 0.000 1.036 54 V CA -1.334 60.944 62.300 -0.037 0.000 0.880 54 V CB 1.213 33.020 31.823 -0.027 0.000 0.991 54 V HN 0.309 nan 8.190 nan 0.000 0.460 55 N N 5.426 124.087 118.700 -0.065 0.000 2.483 55 N HA 0.376 5.116 4.740 0.001 0.000 0.264 55 N C -0.042 175.460 175.510 -0.014 0.000 1.197 55 N CA 0.225 53.231 53.050 -0.073 0.000 0.927 55 N CB 0.677 39.058 38.487 -0.176 0.000 1.065 55 N HN 0.634 nan 8.380 nan 0.000 0.461 56 R N 0.959 121.420 120.500 -0.064 0.000 2.764 56 R HA 0.234 4.574 4.340 0.001 0.000 0.270 56 R C -0.059 176.098 176.300 -0.237 0.000 1.014 56 R CA -0.640 55.389 56.100 -0.120 0.000 0.904 56 R CB 0.800 31.006 30.300 -0.158 0.000 1.236 56 R HN 0.464 nan 8.270 nan 0.000 0.466 57 Y N 0.136 120.412 120.300 -0.040 0.000 2.490 57 Y HA 0.131 4.681 4.550 0.001 0.000 0.285 57 Y C 0.397 176.414 175.900 0.196 0.000 1.117 57 Y CA 0.647 58.800 58.100 0.089 0.000 1.262 57 Y CB 0.383 38.932 38.460 0.149 0.000 1.043 57 Y HN 0.410 nan 8.280 nan 0.000 0.553 58 F N -2.824 117.216 119.950 0.150 0.000 2.693 58 F HA 0.563 5.091 4.527 0.001 0.000 0.309 58 F C -1.060 174.794 175.800 0.090 0.000 1.129 58 F CA -2.273 55.791 58.000 0.106 0.000 0.948 58 F CB 0.928 39.989 39.000 0.101 0.000 1.315 58 F HN -0.507 nan 8.300 nan 0.000 0.447 59 K N 2.055 122.592 120.400 0.230 0.000 2.258 59 K HA 0.524 4.844 4.320 0.001 0.000 0.264 59 K C -0.688 176.040 176.600 0.212 0.000 1.007 59 K CA -0.453 55.914 56.287 0.133 0.000 0.941 59 K CB 0.886 33.468 32.500 0.135 0.000 0.966 59 K HN 0.567 nan 8.250 nan 0.000 0.480 60 L N 2.019 123.314 121.223 0.121 0.000 2.400 60 L HA 0.369 4.709 4.340 0.001 0.000 0.264 60 L C 1.308 178.257 176.870 0.132 0.000 1.061 60 L CA -0.611 54.335 54.840 0.177 0.000 0.799 60 L CB 1.056 43.186 42.059 0.118 0.000 1.240 60 L HN 0.570 nan 8.230 nan 0.000 0.461 61 R N 0.553 121.121 120.500 0.113 0.000 2.334 61 R HA 0.167 4.508 4.340 0.001 0.000 0.216 61 R C 0.745 177.066 176.300 0.035 0.000 0.905 61 R CA 0.558 56.695 56.100 0.062 0.000 1.064 61 R CB 0.433 30.752 30.300 0.032 0.000 1.046 61 R HN 1.027 nan 8.270 nan 0.000 0.508 62 G N 1.525 110.351 108.800 0.044 0.000 2.137 62 G HA2 -0.232 3.728 3.960 0.001 0.000 0.237 62 G HA3 -0.232 3.728 3.960 0.001 0.000 0.237 62 G C 0.025 174.952 174.900 0.046 0.000 1.002 62 G CA -0.307 44.816 45.100 0.037 0.000 0.702 62 G HN 0.237 nan 8.290 nan 0.000 0.515 63 L N 0.802 122.061 121.223 0.059 0.000 2.679 63 L HA 0.476 4.817 4.340 0.001 0.000 0.238 63 L C 1.782 178.772 176.870 0.200 0.000 1.330 63 L CA -0.038 54.878 54.840 0.127 0.000 0.935 63 L CB 0.650 42.718 42.059 0.014 0.000 1.243 63 L HN 0.173 nan 8.230 nan 0.000 0.484 64 G N 0.086 108.960 108.800 0.124 0.000 2.559 64 G HA2 -0.120 3.841 3.960 0.001 0.000 0.216 64 G HA3 -0.120 3.841 3.960 0.001 0.000 0.216 64 G C 1.355 176.276 174.900 0.036 0.000 1.126 64 G CA 0.690 45.832 45.100 0.071 0.000 0.778 64 G HN 0.631 nan 8.290 nan 0.000 0.543 65 G N -0.413 108.416 108.800 0.048 0.000 2.679 65 G HA2 0.248 4.208 3.960 0.001 0.000 0.212 65 G HA3 0.248 4.208 3.960 0.001 0.000 0.212 65 G C 0.101 174.739 174.900 -0.438 0.000 1.137 65 G CA -0.191 44.797 45.100 -0.187 0.000 0.787 65 G HN 0.309 nan 8.290 nan 0.000 0.534 66 F N -1.379 118.529 119.950 -0.070 0.000 2.575 66 F HA 0.507 5.034 4.527 0.001 0.000 0.330 66 F C 1.184 176.881 175.800 -0.171 0.000 1.056 66 F CA -0.867 57.073 58.000 -0.100 0.000 0.964 66 F CB 1.941 40.880 39.000 -0.102 0.000 1.258 66 F HN -0.163 nan 8.300 nan 0.000 0.484 67 T N -0.212 114.333 114.554 -0.016 0.000 3.523 67 T HA 0.046 4.396 4.350 0.001 0.000 0.216 67 T C 1.710 176.051 174.700 -0.597 0.000 0.922 67 T CA 0.228 62.202 62.100 -0.210 0.000 1.558 67 T CB -0.076 68.776 68.868 -0.028 0.000 1.424 67 T HN 0.398 nan 8.240 nan 0.000 0.452 68 K N 1.004 121.237 120.400 -0.277 0.000 2.097 68 K HA -0.079 4.241 4.320 0.001 0.000 0.206 68 K C 2.239 178.707 176.600 -0.220 0.000 1.049 68 K CA 1.217 57.370 56.287 -0.224 0.000 0.933 68 K CB -0.128 32.434 32.500 0.103 0.000 0.717 68 K HN 0.261 nan 8.250 nan 0.000 0.442 69 E N 0.742 120.866 120.200 -0.127 0.000 2.267 69 E HA -0.174 4.176 4.350 0.001 0.000 0.197 69 E C 1.367 177.877 176.600 -0.150 0.000 0.998 69 E CA 0.874 57.196 56.400 -0.130 0.000 0.830 69 E CB -0.139 29.419 29.700 -0.237 0.000 0.751 69 E HN 0.176 nan 8.360 nan 0.000 0.491 70 N N -0.389 118.172 118.700 -0.232 0.000 2.398 70 N HA -0.023 4.718 4.740 0.001 0.000 0.188 70 N C -0.893 174.647 175.510 0.050 0.000 1.122 70 N CA 0.022 52.999 53.050 -0.121 0.000 0.866 70 N CB 0.172 38.595 38.487 -0.107 0.000 0.970 70 N HN -0.075 nan 8.380 nan 0.000 0.462 71 F N 1.058 121.122 119.950 0.190 0.000 2.404 71 F HA 0.213 4.741 4.527 0.001 0.000 0.358 71 F C 0.653 176.565 175.800 0.188 0.000 1.120 71 F CA -1.788 56.392 58.000 0.299 0.000 1.144 71 F CB 0.251 39.402 39.000 0.251 0.000 1.133 71 F HN -0.096 nan 8.300 nan 0.000 0.495 72 D N 4.714 125.376 120.400 0.438 0.000 2.367 72 D HA 0.049 4.689 4.640 0.001 0.000 0.255 72 D C 1.162 177.552 176.300 0.148 0.000 1.300 72 D CA 0.291 54.438 54.000 0.244 0.000 0.959 72 D CB 0.500 41.438 40.800 0.229 0.000 1.064 72 D HN 0.557 nan 8.370 nan 0.000 0.509 73 L N 2.816 124.084 121.223 0.075 0.000 2.191 73 L HA -0.116 4.225 4.340 0.001 0.000 0.212 73 L C 2.198 179.055 176.870 -0.022 0.000 1.103 73 L CA 0.769 55.601 54.840 -0.013 0.000 0.769 73 L CB -0.143 41.914 42.059 -0.004 0.000 0.908 73 L HN 0.428 nan 8.230 nan 0.000 0.438 74 E N -0.411 119.799 120.200 0.016 0.000 2.047 74 E HA -0.211 4.140 4.350 0.001 0.000 0.191 74 E C 2.354 178.978 176.600 0.039 0.000 0.987 74 E CA 1.479 57.891 56.400 0.019 0.000 0.799 74 E CB -0.056 29.660 29.700 0.027 0.000 0.752 74 E HN 0.301 nan 8.360 nan 0.000 0.449 75 S N 0.938 116.685 115.700 0.079 0.000 2.348 75 S HA -0.167 4.303 4.470 0.001 0.000 0.221 75 S C 2.067 176.739 174.600 0.120 0.000 1.033 75 S CA 1.012 59.288 58.200 0.126 0.000 1.010 75 S CB -0.254 63.072 63.200 0.209 0.000 0.891 75 S HN 0.182 nan 8.310 nan 0.000 0.442 76 L N 2.112 123.351 121.223 0.026 0.000 2.013 76 L HA -0.128 4.213 4.340 0.001 0.000 0.212 76 L C 2.008 178.841 176.870 -0.061 0.000 1.073 76 L CA 2.726 57.472 54.840 -0.156 0.000 0.753 76 L CB -1.204 40.541 42.059 -0.524 0.000 0.890 76 L HN 0.356 nan 8.230 nan 0.000 0.432 77 D N -0.766 119.601 120.400 -0.055 0.000 2.084 77 D HA -0.257 4.384 4.640 0.001 0.000 0.194 77 D C 2.114 178.427 176.300 0.023 0.000 0.990 77 D CA 1.708 55.685 54.000 -0.038 0.000 0.826 77 D CB -0.094 40.676 40.800 -0.051 0.000 0.971 77 D HN 0.733 nan 8.370 nan 0.000 0.453 78 E N -0.129 120.101 120.200 0.051 0.000 2.072 78 E HA -0.162 4.188 4.350 0.001 0.000 0.191 78 E C 1.863 178.556 176.600 0.155 0.000 0.985 78 E CA 0.913 57.365 56.400 0.086 0.000 0.801 78 E CB -0.282 29.462 29.700 0.072 0.000 0.750 78 E HN 0.179 nan 8.360 nan 0.000 0.452 79 E N 0.793 121.098 120.200 0.176 0.000 2.107 79 E HA -0.113 4.238 4.350 0.001 0.000 0.191 79 E C 2.423 179.226 176.600 0.337 0.000 0.982 79 E CA 1.894 58.465 56.400 0.285 0.000 0.809 79 E CB -0.383 29.494 29.700 0.294 0.000 0.756 79 E HN 0.600 nan 8.360 nan 0.000 0.459 80 T N -0.666 114.004 114.554 0.194 0.000 2.951 80 T HA -0.088 4.263 4.350 0.001 0.000 0.268 80 T C 1.348 176.102 174.700 0.090 0.000 1.073 80 T CA 1.026 63.203 62.100 0.127 0.000 1.134 80 T CB -0.032 68.863 68.868 0.045 0.000 0.884 80 T HN -0.134 nan 8.240 nan 0.000 0.479 81 D N 0.414 120.873 120.400 0.099 0.000 2.117 81 D HA -0.031 4.610 4.640 0.001 0.000 0.198 81 D C 1.428 177.784 176.300 0.094 0.000 0.982 81 D CA 0.815 54.856 54.000 0.069 0.000 0.828 81 D CB -0.532 40.308 40.800 0.066 0.000 0.967 81 D HN 0.630 nan 8.370 nan 0.000 0.464 82 W N 1.280 122.598 121.300 0.031 0.000 2.358 82 W HA -0.163 4.497 4.660 0.001 0.000 0.303 82 W C 1.967 178.514 176.519 0.047 0.000 1.208 82 W CA 0.890 58.259 57.345 0.040 0.000 1.274 82 W CB -0.439 29.055 29.460 0.056 0.000 1.138 82 W HN -0.021 nan 8.180 nan 0.000 0.515 83 L N 0.612 121.789 121.223 -0.076 0.000 2.093 83 L HA -0.087 4.253 4.340 0.001 0.000 0.208 83 L C 2.621 179.302 176.870 -0.316 0.000 1.085 83 L CA 2.735 57.369 54.840 -0.343 0.000 0.755 83 L CB -1.538 40.566 42.059 0.076 0.000 0.904 83 L HN 0.123 nan 8.230 nan 0.000 0.435 84 T N -1.614 112.834 114.554 -0.176 0.000 2.867 84 T HA -0.151 4.200 4.350 0.001 0.000 0.268 84 T C 1.551 176.127 174.700 -0.206 0.000 1.057 84 T CA 1.591 63.591 62.100 -0.167 0.000 1.136 84 T CB -0.271 68.525 68.868 -0.119 0.000 0.874 84 T HN 0.397 nan 8.240 nan 0.000 0.466 85 D N 0.535 120.792 120.400 -0.239 0.000 2.144 85 D HA -0.034 4.607 4.640 0.001 0.000 0.200 85 D C 2.144 178.253 176.300 -0.318 0.000 0.978 85 D CA 0.986 54.847 54.000 -0.230 0.000 0.833 85 D CB -0.327 40.365 40.800 -0.179 0.000 0.961 85 D HN 0.457 nan 8.370 nan 0.000 0.470 86 E N 0.370 120.236 120.200 -0.556 0.000 2.072 86 E HA -0.098 4.252 4.350 0.001 0.000 0.191 86 E C 2.049 178.437 176.600 -0.354 0.000 0.985 86 E CA 0.497 56.551 56.400 -0.576 0.000 0.801 86 E CB -0.150 28.904 29.700 -1.076 0.000 0.750 86 E HN 0.000 nan 8.360 nan 0.000 0.452 87 V N 0.115 119.855 119.914 -0.291 0.000 2.287 87 V HA -0.276 3.845 4.120 0.001 0.000 0.248 87 V C 2.348 178.362 176.094 -0.133 0.000 1.053 87 V CA 2.017 64.222 62.300 -0.159 0.000 1.027 87 V CB -0.682 31.082 31.823 -0.098 0.000 0.646 87 V HN 0.247 nan 8.190 nan 0.000 0.447 88 S N -0.198 115.415 115.700 -0.144 0.000 2.356 88 S HA -0.182 4.288 4.470 0.001 0.000 0.223 88 S C 1.872 176.407 174.600 -0.109 0.000 1.032 88 S CA 1.780 59.915 58.200 -0.109 0.000 1.005 88 S CB -0.423 62.715 63.200 -0.103 0.000 0.867 88 S HN 0.435 nan 8.310 nan 0.000 0.449 89 L N 1.801 122.940 121.223 -0.139 0.000 1.989 89 L HA -0.038 4.303 4.340 0.001 0.000 0.211 89 L C 1.979 178.760 176.870 -0.149 0.000 1.071 89 L CA 1.722 56.481 54.840 -0.134 0.000 0.749 89 L CB -0.577 41.395 42.059 -0.145 0.000 0.890 89 L HN 0.294 nan 8.230 nan 0.000 0.431 90 L N -1.050 120.065 121.223 -0.178 0.000 2.109 90 L HA -0.110 4.230 4.340 0.001 0.000 0.207 90 L C 2.639 179.469 176.870 -0.066 0.000 1.086 90 L CA 0.924 55.660 54.840 -0.174 0.000 0.760 90 L CB -0.918 40.967 42.059 -0.290 0.000 0.910 90 L HN 0.363 nan 8.230 nan 0.000 0.437 91 A N 0.024 122.809 122.820 -0.058 0.000 1.902 91 A HA -0.264 4.057 4.320 0.001 0.000 0.217 91 A C 2.272 179.827 177.584 -0.048 0.000 1.181 91 A CA 1.904 53.928 52.037 -0.021 0.000 0.623 91 A CB -0.479 18.514 19.000 -0.012 0.000 0.818 91 A HN 0.467 nan 8.150 nan 0.000 0.443 92 E N -0.168 119.988 120.200 -0.074 0.000 2.072 92 E HA -0.228 4.123 4.350 0.001 0.000 0.191 92 E C 2.080 178.600 176.600 -0.133 0.000 0.985 92 E CA 1.397 57.747 56.400 -0.082 0.000 0.801 92 E CB -0.138 29.517 29.700 -0.075 0.000 0.750 92 E HN 0.625 nan 8.360 nan 0.000 0.452 93 K N -0.334 119.945 120.400 -0.202 0.000 2.097 93 K HA -0.167 4.153 4.320 0.001 0.000 0.206 93 K C 1.187 177.476 176.600 -0.518 0.000 1.049 93 K CA 1.367 57.441 56.287 -0.355 0.000 0.933 93 K CB -0.021 32.218 32.500 -0.436 0.000 0.717 93 K HN 0.297 nan 8.250 nan 0.000 0.442 94 H N -0.040 118.867 119.070 -0.270 0.000 2.505 94 H HA 0.030 4.586 4.556 0.001 0.000 0.286 94 H C -0.412 174.768 175.328 -0.247 0.000 1.072 94 H CA 0.409 56.193 56.048 -0.440 0.000 1.141 94 H CB 0.250 29.436 29.762 -0.961 0.000 1.550 94 H HN 0.363 nan 8.280 nan 0.000 0.547 95 D N 0.985 121.343 120.400 -0.070 0.000 2.689 95 D HA -0.180 4.461 4.640 0.001 0.000 0.237 95 D C -0.753 175.558 176.300 0.017 0.000 1.148 95 D CA 0.264 54.251 54.000 -0.021 0.000 0.656 95 D CB -1.404 39.390 40.800 -0.011 0.000 1.050 95 D HN 0.362 nan 8.370 nan 0.000 0.426 96 L N 0.049 121.285 121.223 0.022 0.000 2.334 96 L HA 0.554 4.894 4.340 0.001 0.000 0.272 96 L C 0.459 177.337 176.870 0.013 0.000 1.020 96 L CA -1.056 53.809 54.840 0.041 0.000 0.812 96 L CB 1.317 43.424 42.059 0.081 0.000 1.264 96 L HN -0.104 nan 8.230 nan 0.000 0.439 97 D N 0.990 121.375 120.400 -0.024 0.000 2.329 97 D HA 0.184 4.824 4.640 0.001 0.000 0.232 97 D C 0.898 177.131 176.300 -0.111 0.000 1.088 97 D CA -0.359 53.592 54.000 -0.082 0.000 0.835 97 D CB 2.336 42.982 40.800 -0.256 0.000 1.078 97 D HN 0.140 nan 8.370 nan 0.000 0.495 98 V N 2.677 122.589 119.914 -0.004 0.000 2.407 98 V HA -0.244 3.877 4.120 0.001 0.000 0.248 98 V C 2.146 178.260 176.094 0.033 0.000 1.055 98 V CA 1.544 63.856 62.300 0.019 0.000 1.049 98 V CB -0.734 31.091 31.823 0.003 0.000 0.662 98 V HN 0.703 nan 8.190 nan 0.000 0.455 99 H N -0.549 118.542 119.070 0.034 0.000 2.559 99 H HA 0.002 4.559 4.556 0.001 0.000 0.273 99 H C 1.365 176.746 175.328 0.087 0.000 1.000 99 H CA 0.744 56.824 56.048 0.053 0.000 1.195 99 H CB -0.037 29.745 29.762 0.032 0.000 1.368 99 H HN 0.294 nan 8.280 nan 0.000 0.592 100 K N 0.580 120.792 120.400 -0.313 0.000 2.358 100 K HA 0.235 4.556 4.320 0.001 0.000 0.197 100 K C 0.763 177.371 176.600 0.014 0.000 1.025 100 K CA -0.223 55.975 56.287 -0.147 0.000 1.104 100 K CB 0.514 32.875 32.500 -0.231 0.000 0.855 100 K HN 0.321 nan 8.250 nan 0.000 0.531 101 M N 0.956 120.605 119.600 0.082 0.000 2.248 101 M HA 0.117 4.597 4.480 0.001 0.000 0.337 101 M C 0.083 176.472 176.300 0.148 0.000 1.121 101 M CA 0.399 55.793 55.300 0.155 0.000 1.155 101 M CB 0.403 33.171 32.600 0.280 0.000 1.514 101 M HN -0.139 nan 8.290 nan 0.000 0.452 102 I N 2.477 123.080 120.570 0.055 0.000 2.355 102 I HA 0.344 4.515 4.170 0.001 0.000 0.288 102 I C 0.061 176.058 176.117 -0.199 0.000 0.999 102 I CA -0.660 60.608 61.300 -0.053 0.000 1.163 102 I CB 1.543 39.522 38.000 -0.036 0.000 1.316 102 I HN 0.677 nan 8.210 nan 0.000 0.454 103 A N 8.192 130.694 122.820 -0.530 0.000 2.409 103 A HA 0.636 4.957 4.320 0.001 0.000 0.267 103 A C -0.264 177.084 177.584 -0.394 0.000 1.127 103 A CA -0.008 51.622 52.037 -0.678 0.000 0.795 103 A CB -0.016 18.120 19.000 -1.441 0.000 1.061 103 A HN 0.698 nan 8.150 nan 0.000 0.502 104 I N 2.763 123.191 120.570 -0.236 0.000 2.410 104 I HA 0.550 4.721 4.170 0.001 0.000 0.286 104 I C 0.626 176.712 176.117 -0.051 0.000 1.009 104 I CA -0.231 60.983 61.300 -0.143 0.000 1.111 104 I CB 2.034 40.007 38.000 -0.044 0.000 1.262 104 I HN 0.713 nan 8.210 nan 0.000 0.443 105 G N 4.605 113.385 108.800 -0.034 0.000 2.574 105 G HA2 0.602 4.562 3.960 0.001 0.000 0.299 105 G HA3 0.602 4.562 3.960 0.001 0.000 0.299 105 G C -2.278 172.802 174.900 0.300 0.000 1.298 105 G CA -0.399 44.748 45.100 0.078 0.000 0.952 105 G HN 0.365 nan 8.290 nan 0.000 0.477 106 Y N 1.319 121.726 120.300 0.178 0.000 2.373 106 Y HA 0.578 5.128 4.550 0.001 0.000 0.336 106 Y C 0.642 176.656 175.900 0.190 0.000 0.979 106 Y CA -0.299 57.943 58.100 0.237 0.000 1.080 106 Y CB 1.604 40.196 38.460 0.219 0.000 1.190 106 Y HN 1.199 nan 8.280 nan 0.000 0.446 107 S N 3.667 119.375 115.700 0.012 0.000 4.112 107 S HA -0.404 4.067 4.470 0.001 0.000 0.602 107 S C 1.724 176.367 174.600 0.071 0.000 1.939 107 S CA 1.972 60.150 58.200 -0.036 0.000 4.230 107 S CB -1.653 61.348 63.200 -0.331 0.000 0.245 107 S HN 1.088 nan 8.310 nan 0.000 0.530 108 N N 0.954 119.689 118.700 0.058 0.000 2.069 108 N HA -0.207 4.534 4.740 0.001 0.000 0.196 108 N C 1.804 177.380 175.510 0.109 0.000 1.024 108 N CA 2.028 55.140 53.050 0.102 0.000 0.869 108 N CB -1.046 37.501 38.487 0.100 0.000 1.035 108 N HN 0.669 nan 8.380 nan 0.000 0.434 109 G N -0.027 108.815 108.800 0.070 0.000 2.408 109 G HA2 -0.107 3.854 3.960 0.001 0.000 0.217 109 G HA3 -0.107 3.854 3.960 0.001 0.000 0.217 109 G C 1.593 176.431 174.900 -0.103 0.000 1.150 109 G CA 0.896 45.916 45.100 -0.133 0.000 0.776 109 G HN 0.506 nan 8.290 nan 0.000 0.542 110 A N 1.467 124.297 122.820 0.018 0.000 1.902 110 A HA -0.109 4.211 4.320 0.001 0.000 0.217 110 A C 2.282 179.878 177.584 0.019 0.000 1.181 110 A CA 1.931 53.980 52.037 0.020 0.000 0.623 110 A CB -0.425 18.640 19.000 0.108 0.000 0.818 110 A HN 0.351 nan 8.150 nan 0.000 0.443 111 N N -0.070 118.664 118.700 0.057 0.000 2.142 111 N HA -0.120 4.621 4.740 0.001 0.000 0.186 111 N C 1.755 177.283 175.510 0.030 0.000 1.023 111 N CA 1.477 54.565 53.050 0.063 0.000 0.852 111 N CB -0.777 37.755 38.487 0.075 0.000 0.998 111 N HN 0.337 nan 8.380 nan 0.000 0.424 112 V N 1.079 121.000 119.914 0.011 0.000 2.358 112 V HA -0.079 4.041 4.120 0.001 0.000 0.246 112 V C 2.117 178.213 176.094 0.003 0.000 1.047 112 V CA 1.912 64.201 62.300 -0.017 0.000 1.035 112 V CB -0.768 31.009 31.823 -0.075 0.000 0.658 112 V HN 0.267 nan 8.190 nan 0.000 0.452 113 A N 0.098 122.897 122.820 -0.035 0.000 1.883 113 A HA -0.160 4.160 4.320 0.001 0.000 0.217 113 A C 2.179 179.847 177.584 0.140 0.000 1.186 113 A CA 2.272 54.324 52.037 0.026 0.000 0.624 113 A CB -0.744 18.131 19.000 -0.208 0.000 0.822 113 A HN 0.599 nan 8.150 nan 0.000 0.444 114 L N -0.149 121.120 121.223 0.077 0.000 2.012 114 L HA -0.234 4.106 4.340 0.001 0.000 0.210 114 L C 2.670 179.680 176.870 0.233 0.000 1.073 114 L CA 1.724 56.661 54.840 0.161 0.000 0.748 114 L CB -0.649 41.470 42.059 0.100 0.000 0.891 114 L HN 0.592 nan 8.230 nan 0.000 0.431 115 N N 0.327 119.120 118.700 0.155 0.000 2.142 115 N HA -0.184 4.557 4.740 0.001 0.000 0.186 115 N C 1.991 177.597 175.510 0.160 0.000 1.023 115 N CA 1.370 54.510 53.050 0.151 0.000 0.852 115 N CB 0.016 38.525 38.487 0.036 0.000 0.998 115 N HN 0.303 nan 8.380 nan 0.000 0.424 116 M N -0.394 119.301 119.600 0.159 0.000 2.149 116 M HA -0.170 4.311 4.480 0.001 0.000 0.261 116 M C 1.969 178.402 176.300 0.222 0.000 1.064 116 M CA 1.295 56.684 55.300 0.148 0.000 1.102 116 M CB -0.437 32.255 32.600 0.153 0.000 1.369 116 M HN 0.105 nan 8.290 nan 0.000 0.408 117 F N 1.255 121.298 119.950 0.154 0.000 2.102 117 F HA -0.155 4.373 4.527 0.001 0.000 0.298 117 F C 1.910 177.778 175.800 0.113 0.000 1.105 117 F CA 1.554 59.650 58.000 0.159 0.000 1.239 117 F CB -0.397 38.746 39.000 0.237 0.000 0.991 117 F HN -0.037 nan 8.300 nan 0.000 0.474 118 L N -0.518 120.825 121.223 0.201 0.000 2.291 118 L HA -0.074 4.267 4.340 0.001 0.000 0.214 118 L C 2.153 179.166 176.870 0.239 0.000 1.120 118 L CA 0.550 55.466 54.840 0.127 0.000 0.799 118 L CB -0.423 41.749 42.059 0.189 0.000 0.925 118 L HN -0.078 nan 8.230 nan 0.000 0.446 119 R N 0.260 120.878 120.500 0.196 0.000 2.310 119 R HA 0.134 4.475 4.340 0.001 0.000 0.202 119 R C 1.246 177.549 176.300 0.005 0.000 0.933 119 R CA 0.711 56.851 56.100 0.066 0.000 1.054 119 R CB -0.111 30.139 30.300 -0.083 0.000 0.985 119 R HN 0.384 nan 8.270 nan 0.000 0.489 120 G N 1.639 110.433 108.800 -0.011 0.000 2.179 120 G HA2 -0.343 3.618 3.960 0.001 0.000 0.257 120 G HA3 -0.343 3.618 3.960 0.001 0.000 0.257 120 G C 0.890 175.757 174.900 -0.056 0.000 1.010 120 G CA 0.843 45.909 45.100 -0.056 0.000 0.736 120 G HN 0.344 nan 8.290 nan 0.000 0.513 121 K N -0.884 119.489 120.400 -0.045 0.000 2.103 121 K HA 0.223 4.544 4.320 0.001 0.000 0.204 121 K C 1.057 177.583 176.600 -0.123 0.000 1.052 121 K CA 0.932 57.177 56.287 -0.069 0.000 0.945 121 K CB 0.296 32.765 32.500 -0.052 0.000 0.722 121 K HN 0.526 nan 8.250 nan 0.000 0.443 122 I N 1.199 121.663 120.570 -0.176 0.000 2.499 122 I HA 0.070 4.241 4.170 0.001 0.000 0.288 122 I C -0.674 175.253 176.117 -0.316 0.000 1.048 122 I CA -0.855 60.214 61.300 -0.384 0.000 1.062 122 I CB 1.834 39.329 38.000 -0.842 0.000 1.238 122 I HN -0.093 nan 8.210 nan 0.000 0.426 123 N N 6.510 125.091 118.700 -0.199 0.000 3.298 123 N HA 0.210 4.951 4.740 0.001 0.000 0.292 123 N C -0.680 174.893 175.510 0.104 0.000 1.271 123 N CA -0.257 52.797 53.050 0.008 0.000 1.184 123 N CB -0.207 38.291 38.487 0.019 0.000 1.452 123 N HN 0.210 nan 8.380 nan 0.000 0.534 124 F N 0.079 120.205 119.950 0.293 0.000 2.595 124 F HA 0.009 4.536 4.527 0.001 0.000 0.359 124 F C 1.877 177.787 175.800 0.185 0.000 1.147 124 F CA -0.089 57.992 58.000 0.135 0.000 1.341 124 F CB 0.473 39.411 39.000 -0.103 0.000 1.104 124 F HN 0.314 nan 8.300 nan 0.000 0.603 125 D N 0.774 121.363 120.400 0.316 0.000 2.137 125 D HA -0.009 4.632 4.640 0.001 0.000 0.202 125 D C -0.088 176.335 176.300 0.205 0.000 0.970 125 D CA 1.472 55.613 54.000 0.235 0.000 0.837 125 D CB 0.298 41.194 40.800 0.160 0.000 0.981 125 D HN 0.492 nan 8.370 nan 0.000 0.475 126 K N -0.725 119.746 120.400 0.118 0.000 2.509 126 K HA 0.548 4.869 4.320 0.001 0.000 0.266 126 K C -1.066 175.448 176.600 -0.144 0.000 0.987 126 K CA -0.764 55.572 56.287 0.081 0.000 0.868 126 K CB 2.692 35.298 32.500 0.177 0.000 1.421 126 K HN -0.132 nan 8.250 nan 0.000 0.444 127 I N 2.168 122.633 120.570 -0.175 0.000 2.582 127 I HA 0.415 4.586 4.170 0.001 0.000 0.292 127 I C -0.874 175.121 176.117 -0.204 0.000 1.066 127 I CA -0.838 60.259 61.300 -0.339 0.000 1.053 127 I CB 1.888 39.580 38.000 -0.513 0.000 1.241 127 I HN 0.393 nan 8.210 nan 0.000 0.421 128 I N 5.375 125.777 120.570 -0.280 0.000 2.390 128 I HA 0.473 4.644 4.170 0.001 0.000 0.283 128 I C -0.036 175.792 176.117 -0.482 0.000 1.016 128 I CA -0.349 60.717 61.300 -0.390 0.000 1.151 128 I CB 1.586 39.304 38.000 -0.469 0.000 1.293 128 I HN 0.590 nan 8.210 nan 0.000 0.458 129 A N 7.172 129.760 122.820 -0.387 0.000 2.293 129 A HA 0.707 5.028 4.320 0.001 0.000 0.312 129 A C -0.933 176.528 177.584 -0.204 0.000 1.309 129 A CA -0.314 51.580 52.037 -0.238 0.000 0.839 129 A CB 0.125 19.068 19.000 -0.096 0.000 1.155 129 A HN 0.493 nan 8.150 nan 0.000 0.501 130 F N 2.861 122.872 119.950 0.101 0.000 2.411 130 F HA 0.373 4.900 4.527 0.001 0.000 0.355 130 F C 1.020 176.902 175.800 0.136 0.000 1.117 130 F CA 0.098 58.125 58.000 0.046 0.000 1.139 130 F CB 0.305 39.347 39.000 0.071 0.000 1.120 130 F HN 0.711 nan 8.300 nan 0.000 0.493 131 H N 0.460 119.713 119.070 0.306 0.000 2.756 131 H HA -0.149 4.408 4.556 0.001 0.000 0.315 131 H C 0.719 176.202 175.328 0.259 0.000 1.210 131 H CA 0.442 56.609 56.048 0.198 0.000 1.150 131 H CB -1.238 28.532 29.762 0.013 0.000 1.463 131 H HN 0.814 nan 8.280 nan 0.000 0.427 132 G N 0.133 109.122 108.800 0.315 0.000 2.580 132 G HA2 0.627 4.587 3.960 0.001 0.000 0.278 132 G HA3 0.627 4.587 3.960 0.001 0.000 0.278 132 G C 0.573 175.705 174.900 0.386 0.000 1.212 132 G CA -0.090 45.191 45.100 0.301 0.000 0.939 132 G HN 0.360 nan 8.290 nan 0.000 0.513 133 M N -1.185 118.595 119.600 0.299 0.000 2.773 133 M HA 0.470 4.950 4.480 0.001 0.000 0.270 133 M C -1.226 175.194 176.300 0.200 0.000 1.238 133 M CA -0.936 54.547 55.300 0.305 0.000 0.832 133 M CB 1.956 34.761 32.600 0.341 0.000 1.672 133 M HN 0.456 nan 8.290 nan 0.000 0.480 134 Q N 1.198 121.110 119.800 0.187 0.000 2.288 134 Q HA 0.364 4.705 4.340 0.001 0.000 0.258 134 Q C -0.475 175.655 176.000 0.217 0.000 0.957 134 Q CA -0.241 55.651 55.803 0.149 0.000 0.919 134 Q CB 1.203 30.003 28.738 0.103 0.000 1.185 134 Q HN 0.929 nan 8.270 nan 0.000 0.408 135 L N 2.454 123.764 121.223 0.145 0.000 2.249 135 L HA 0.254 4.595 4.340 0.001 0.000 0.207 135 L C 0.786 177.821 176.870 0.275 0.000 1.090 135 L CA 0.608 55.518 54.840 0.117 0.000 0.802 135 L CB 0.261 42.199 42.059 -0.201 0.000 0.947 135 L HN 0.695 nan 8.230 nan 0.000 0.453 136 E N -0.173 120.167 120.200 0.232 0.000 2.375 136 E HA 0.101 4.451 4.350 0.001 0.000 0.280 136 E C -1.748 175.016 176.600 0.273 0.000 0.972 136 E CA -0.606 55.947 56.400 0.255 0.000 0.782 136 E CB 2.384 32.218 29.700 0.224 0.000 1.229 136 E HN -0.087 nan 8.360 nan 0.000 0.439 137 D N 3.181 123.696 120.400 0.193 0.000 2.249 137 D HA 0.432 5.072 4.640 0.001 0.000 0.246 137 D C -1.039 175.374 176.300 0.189 0.000 1.114 137 D CA 0.093 54.147 54.000 0.090 0.000 0.854 137 D CB 0.248 41.078 40.800 0.050 0.000 1.132 137 D HN 0.359 nan 8.370 nan 0.000 0.461 138 F N 0.307 120.259 119.950 0.002 0.000 2.745 138 F HA 0.536 5.064 4.527 0.001 0.000 0.316 138 F C -0.652 175.140 175.800 -0.013 0.000 1.155 138 F CA -1.360 56.637 58.000 -0.005 0.000 0.937 138 F CB 0.812 39.807 39.000 -0.009 0.000 1.361 138 F HN -0.030 nan 8.300 nan 0.000 0.472 139 E N 1.621 121.921 120.200 0.167 0.000 1.944 139 E HA 0.236 4.586 4.350 0.001 0.000 0.272 139 E C -1.034 175.639 176.600 0.123 0.000 1.195 139 E CA -0.027 56.408 56.400 0.060 0.000 0.926 139 E CB 0.361 30.111 29.700 0.083 0.000 1.051 139 E HN 0.435 nan 8.360 nan 0.000 0.404 140 Q N 1.018 120.749 119.800 -0.115 0.000 2.337 140 Q HA 0.176 4.517 4.340 0.001 0.000 0.270 140 Q C 0.256 176.270 176.000 0.023 0.000 1.002 140 Q CA 0.384 56.172 55.803 -0.025 0.000 0.888 140 Q CB 0.826 29.451 28.738 -0.189 0.000 1.222 140 Q HN 0.471 nan 8.270 nan 0.000 0.400 141 T N -1.485 113.108 114.554 0.065 0.000 3.483 141 T HA 0.504 4.854 4.350 0.001 0.000 0.258 141 T C -0.331 174.364 174.700 -0.008 0.000 1.013 141 T CA -0.504 61.608 62.100 0.019 0.000 1.078 141 T CB -0.576 68.309 68.868 0.029 0.000 1.111 141 T HN 0.341 nan 8.240 nan 0.000 0.538 142 V N -1.522 118.371 119.914 -0.035 0.000 2.914 142 V HA 0.827 4.948 4.120 0.001 0.000 0.314 142 V C -1.266 174.769 176.094 -0.099 0.000 1.084 142 V CA -1.330 60.924 62.300 -0.076 0.000 0.963 142 V CB 2.049 33.803 31.823 -0.115 0.000 1.025 142 V HN 0.191 nan 8.190 nan 0.000 0.432 143 Q N 2.792 122.531 119.800 -0.102 0.000 2.431 143 Q HA 0.630 4.970 4.340 0.001 0.000 0.249 143 Q C -0.215 175.715 176.000 -0.116 0.000 1.025 143 Q CA -0.023 55.725 55.803 -0.090 0.000 0.835 143 Q CB 1.302 30.003 28.738 -0.061 0.000 1.207 143 Q HN 0.803 nan 8.270 nan 0.000 0.490 144 L N 0.772 121.914 121.223 -0.135 0.000 3.017 144 L HA 0.284 4.625 4.340 0.001 0.000 0.255 144 L C -0.313 176.523 176.870 -0.057 0.000 1.247 144 L CA -0.370 54.382 54.840 -0.147 0.000 1.038 144 L CB 0.356 42.239 42.059 -0.293 0.000 1.380 144 L HN 0.484 nan 8.230 nan 0.000 0.548 145 D N 1.762 122.134 120.400 -0.047 0.000 2.525 145 D HA -0.060 4.581 4.640 0.001 0.000 0.235 145 D C 0.269 176.552 176.300 -0.029 0.000 1.137 145 D CA 0.761 54.741 54.000 -0.034 0.000 0.868 145 D CB 0.920 41.703 40.800 -0.029 0.000 1.180 145 D HN 0.188 nan 8.370 nan 0.000 0.465 146 D N 0.045 120.414 120.400 -0.053 0.000 2.946 146 D HA -0.150 4.491 4.640 0.001 0.000 0.202 146 D C -0.162 176.022 176.300 -0.194 0.000 1.068 146 D CA 0.943 54.875 54.000 -0.114 0.000 1.011 146 D CB -0.502 40.260 40.800 -0.064 0.000 1.105 146 D HN 0.401 nan 8.370 nan 0.000 0.425 147 K N 1.178 121.547 120.400 -0.052 0.000 2.350 147 K HA 0.145 4.465 4.320 0.001 0.000 0.279 147 K C 0.368 176.973 176.600 0.009 0.000 1.027 147 K CA 0.013 56.343 56.287 0.071 0.000 0.969 147 K CB 0.520 33.224 32.500 0.341 0.000 0.954 147 K HN 0.266 nan 8.250 nan 0.000 0.474 148 H N 1.639 120.854 119.070 0.242 0.000 2.604 148 H HA 0.249 4.806 4.556 0.001 0.000 0.306 148 H C -0.438 175.130 175.328 0.400 0.000 1.075 148 H CA -0.404 55.845 56.048 0.335 0.000 1.357 148 H CB 0.918 30.854 29.762 0.290 0.000 1.426 148 H HN 0.085 nan 8.280 nan 0.000 0.470 149 V N 5.884 126.057 119.914 0.432 0.000 2.525 149 V HA 0.145 4.265 4.120 0.001 0.000 0.299 149 V C -0.483 175.533 176.094 -0.130 0.000 1.034 149 V CA -0.875 61.505 62.300 0.133 0.000 0.863 149 V CB 1.923 33.784 31.823 0.064 0.000 0.999 149 V HN 0.554 nan 8.190 nan 0.000 0.423 150 F N 6.224 125.765 119.950 -0.682 0.000 2.415 150 F HA 0.773 5.301 4.527 0.001 0.000 0.348 150 F C -0.732 174.763 175.800 -0.507 0.000 1.119 150 F CA -0.414 57.022 58.000 -0.939 0.000 1.069 150 F CB 0.885 38.928 39.000 -1.594 0.000 1.124 150 F HN 0.318 nan 8.300 nan 0.000 0.472 151 L N 5.686 126.483 121.223 -0.710 0.000 2.386 151 L HA 0.493 4.833 4.340 0.001 0.000 0.271 151 L C -0.554 176.076 176.870 -0.399 0.000 0.993 151 L CA -0.878 53.777 54.840 -0.309 0.000 0.819 151 L CB 2.230 44.303 42.059 0.024 0.000 1.294 151 L HN 0.680 nan 8.230 nan 0.000 0.414 152 S N 1.576 117.169 115.700 -0.179 0.000 2.593 152 S HA 0.740 5.211 4.470 0.001 0.000 0.297 152 S C -1.150 173.283 174.600 -0.279 0.000 1.112 152 S CA -0.571 57.533 58.200 -0.160 0.000 1.043 152 S CB 2.014 65.184 63.200 -0.050 0.000 1.054 152 S HN 0.530 nan 8.310 nan 0.000 0.516 153 Y N 0.599 120.632 120.300 -0.444 0.000 2.513 153 Y HA 0.626 5.177 4.550 0.001 0.000 0.340 153 Y C -1.243 174.554 175.900 -0.172 0.000 1.055 153 Y CA -0.699 57.063 58.100 -0.563 0.000 1.020 153 Y CB 1.457 39.112 38.460 -1.340 0.000 1.301 153 Y HN 1.133 nan 8.280 nan 0.000 0.453 154 A N 7.043 129.368 122.820 -0.825 0.000 2.343 154 A HA 0.622 4.942 4.320 0.001 0.000 0.316 154 A C -2.458 174.510 177.584 -1.026 0.000 1.104 154 A CA -1.897 49.765 52.037 -0.625 0.000 0.768 154 A CB 1.311 20.191 19.000 -0.201 0.000 1.213 154 A HN 0.584 nan 8.150 nan 0.000 0.456 155 P HA -0.098 nan 4.420 nan 0.000 0.226 155 P C 0.326 177.534 177.300 -0.153 0.000 1.153 155 P CA 1.008 63.945 63.100 -0.272 0.000 0.777 155 P CB 0.053 31.734 31.700 -0.033 0.000 0.794 156 N N -0.739 117.865 118.700 -0.161 0.000 2.276 156 N HA -0.004 4.736 4.740 0.001 0.000 0.212 156 N C -0.102 175.357 175.510 -0.085 0.000 1.127 156 N CA -0.161 52.836 53.050 -0.089 0.000 0.834 156 N CB -0.791 37.658 38.487 -0.063 0.000 1.014 156 N HN -0.044 nan 8.380 nan 0.000 0.491 157 D N 1.148 121.471 120.400 -0.127 0.000 2.338 157 D HA 0.057 4.697 4.640 0.001 0.000 0.255 157 D C 0.932 177.227 176.300 -0.008 0.000 1.237 157 D CA -0.198 53.769 54.000 -0.055 0.000 0.883 157 D CB 0.800 41.575 40.800 -0.041 0.000 1.087 157 D HN -0.022 nan 8.370 nan 0.000 0.485 158 M N 3.881 123.471 119.600 -0.016 0.000 2.619 158 M HA 0.008 4.488 4.480 0.001 0.000 0.251 158 M C 1.433 177.717 176.300 -0.027 0.000 1.106 158 M CA 0.430 55.720 55.300 -0.018 0.000 1.086 158 M CB 0.055 32.638 32.600 -0.028 0.000 1.465 158 M HN 0.535 nan 8.290 nan 0.000 0.506 159 I N -0.889 119.646 120.570 -0.058 0.000 2.927 159 I HA 0.005 4.176 4.170 0.001 0.000 0.268 159 I C 0.476 176.619 176.117 0.043 0.000 1.153 159 I CA 0.324 61.563 61.300 -0.101 0.000 1.459 159 I CB 0.482 38.213 38.000 -0.447 0.000 1.149 159 I HN -0.186 nan 8.210 nan 0.000 0.443 160 V N 4.047 124.039 119.914 0.131 0.000 2.318 160 V HA 0.260 4.381 4.120 0.001 0.000 0.271 160 V C -2.292 173.965 176.094 0.271 0.000 1.030 160 V CA -1.581 60.874 62.300 0.259 0.000 0.844 160 V CB 0.347 32.397 31.823 0.379 0.000 1.015 160 V HN 0.027 nan 8.190 nan 0.000 0.460 161 P HA 0.087 nan 4.420 nan 0.000 0.268 161 P C 0.755 178.196 177.300 0.236 0.000 1.205 161 P CA 0.007 63.222 63.100 0.191 0.000 0.771 161 P CB 0.747 32.525 31.700 0.130 0.000 0.858 162 Q N 2.947 122.877 119.800 0.217 0.000 2.096 162 Q HA -0.259 4.082 4.340 0.001 0.000 0.204 162 Q C 1.840 177.875 176.000 0.059 0.000 0.982 162 Q CA 1.681 57.566 55.803 0.136 0.000 0.850 162 Q CB -0.087 28.735 28.738 0.140 0.000 0.901 162 Q HN 0.347 nan 8.270 nan 0.000 0.422 163 K N 0.214 120.656 120.400 0.071 0.000 2.097 163 K HA -0.187 4.134 4.320 0.001 0.000 0.206 163 K C 1.958 178.588 176.600 0.049 0.000 1.049 163 K CA 1.313 57.626 56.287 0.043 0.000 0.933 163 K CB -0.159 32.367 32.500 0.042 0.000 0.717 163 K HN 0.240 nan 8.250 nan 0.000 0.442 164 N N 0.539 119.299 118.700 0.100 0.000 2.084 164 N HA -0.199 4.542 4.740 0.001 0.000 0.190 164 N C 1.811 177.391 175.510 0.117 0.000 1.030 164 N CA 1.216 54.340 53.050 0.123 0.000 0.849 164 N CB -0.280 38.318 38.487 0.185 0.000 1.012 164 N HN 0.146 nan 8.380 nan 0.000 0.423 165 F N 1.587 121.523 119.950 -0.023 0.000 2.134 165 F HA 0.022 4.549 4.527 0.001 0.000 0.299 165 F C 2.319 178.033 175.800 -0.144 0.000 1.097 165 F CA 1.753 59.691 58.000 -0.103 0.000 1.264 165 F CB -0.837 37.991 39.000 -0.286 0.000 1.001 165 F HN 0.069 nan 8.300 nan 0.000 0.479 166 G N -0.102 108.612 108.800 -0.144 0.000 2.476 166 G HA2 -0.317 3.644 3.960 0.001 0.000 0.218 166 G HA3 -0.317 3.644 3.960 0.001 0.000 0.218 166 G C 1.419 176.205 174.900 -0.189 0.000 1.164 166 G CA 1.219 46.208 45.100 -0.185 0.000 0.768 166 G HN 0.332 nan 8.290 nan 0.000 0.560 167 D N -0.046 120.283 120.400 -0.119 0.000 2.144 167 D HA -0.078 4.562 4.640 0.001 0.000 0.199 167 D C 2.405 178.618 176.300 -0.146 0.000 0.984 167 D CA 0.565 54.503 54.000 -0.104 0.000 0.834 167 D CB -0.291 40.483 40.800 -0.044 0.000 0.955 167 D HN 0.262 nan 8.370 nan 0.000 0.465 168 L N 1.424 122.540 121.223 -0.178 0.000 1.994 168 L HA -0.166 4.174 4.340 0.001 0.000 0.208 168 L C 1.928 178.635 176.870 -0.272 0.000 1.071 168 L CA 1.832 56.553 54.840 -0.199 0.000 0.745 168 L CB -0.330 41.606 42.059 -0.204 0.000 0.892 168 L HN -0.157 nan 8.230 nan 0.000 0.431 169 K N -0.533 119.605 120.400 -0.437 0.000 2.063 169 K HA -0.123 4.198 4.320 0.001 0.000 0.208 169 K C 2.025 178.494 176.600 -0.219 0.000 1.048 169 K CA 1.277 57.337 56.287 -0.378 0.000 0.928 169 K CB -0.804 31.416 32.500 -0.468 0.000 0.713 169 K HN 0.586 nan 8.250 nan 0.000 0.442 170 G N 1.954 110.637 108.800 -0.194 0.000 2.446 170 G HA2 -0.285 3.675 3.960 0.001 0.000 0.217 170 G HA3 -0.285 3.675 3.960 0.001 0.000 0.217 170 G C 1.023 175.844 174.900 -0.133 0.000 1.168 170 G CA 1.254 46.270 45.100 -0.140 0.000 0.771 170 G HN 0.207 nan 8.290 nan 0.000 0.551 171 D N 0.500 120.810 120.400 -0.150 0.000 2.104 171 D HA -0.076 4.564 4.640 0.001 0.000 0.194 171 D C 2.671 178.896 176.300 -0.126 0.000 0.994 171 D CA 0.569 54.470 54.000 -0.164 0.000 0.830 171 D CB -0.370 40.316 40.800 -0.189 0.000 0.959 171 D HN 0.316 nan 8.370 nan 0.000 0.452 172 L N 0.774 121.939 121.223 -0.097 0.000 1.994 172 L HA -0.159 4.181 4.340 0.001 0.000 0.208 172 L C 2.421 179.262 176.870 -0.047 0.000 1.071 172 L CA 1.286 56.101 54.840 -0.042 0.000 0.745 172 L CB -0.411 41.640 42.059 -0.014 0.000 0.892 172 L HN -0.011 nan 8.230 nan 0.000 0.431 173 E N 0.013 120.173 120.200 -0.067 0.000 2.085 173 E HA -0.239 4.112 4.350 0.001 0.000 0.194 173 E C 1.710 178.274 176.600 -0.060 0.000 0.994 173 E CA 1.449 57.815 56.400 -0.056 0.000 0.801 173 E CB -0.121 29.540 29.700 -0.065 0.000 0.743 173 E HN 0.463 nan 8.360 nan 0.000 0.453 174 D N -0.090 120.264 120.400 -0.077 0.000 2.264 174 D HA -0.050 4.590 4.640 0.001 0.000 0.208 174 D C 1.571 177.823 176.300 -0.079 0.000 0.966 174 D CA 0.671 54.625 54.000 -0.077 0.000 0.864 174 D CB -0.049 40.697 40.800 -0.090 0.000 0.933 174 D HN -0.044 nan 8.370 nan 0.000 0.499 175 S N -1.177 114.471 115.700 -0.088 0.000 2.558 175 S HA 0.263 4.734 4.470 0.001 0.000 0.217 175 S C 1.597 176.148 174.600 -0.082 0.000 0.975 175 S CA 0.606 58.748 58.200 -0.098 0.000 0.912 175 S CB 0.770 63.890 63.200 -0.132 0.000 0.776 175 S HN 0.449 nan 8.310 nan 0.000 0.526 176 G N 0.209 108.974 108.800 -0.058 0.000 2.192 176 G HA2 -0.208 3.753 3.960 0.001 0.000 0.193 176 G HA3 -0.208 3.753 3.960 0.001 0.000 0.193 176 G C 0.161 175.046 174.900 -0.026 0.000 0.999 176 G CA -0.344 44.730 45.100 -0.043 0.000 0.659 176 G HN 0.476 nan 8.290 nan 0.000 0.503 177 C N 2.034 121.331 119.300 -0.004 0.000 2.652 177 C HA 0.613 5.073 4.460 0.001 0.000 0.412 177 C C 0.559 175.561 174.990 0.019 0.000 1.294 177 C CA -0.424 58.618 59.018 0.040 0.000 2.127 177 C CB 1.101 28.910 27.740 0.115 0.000 2.691 177 C HN 0.486 nan 8.230 nan 0.000 0.615 178 Q N 2.295 122.103 119.800 0.014 0.000 2.290 178 Q HA 0.567 4.907 4.340 0.001 0.000 0.259 178 Q C -0.699 175.390 176.000 0.148 0.000 0.941 178 Q CA 0.005 55.842 55.803 0.057 0.000 0.912 178 Q CB 1.452 30.209 28.738 0.032 0.000 1.244 178 Q HN 0.627 nan 8.270 nan 0.000 0.441 179 L N 1.544 122.828 121.223 0.102 0.000 2.325 179 L HA 0.472 4.812 4.340 0.001 0.000 0.278 179 L C 0.143 177.046 176.870 0.055 0.000 1.023 179 L CA -0.876 53.994 54.840 0.050 0.000 0.811 179 L CB 1.469 43.505 42.059 -0.037 0.000 1.249 179 L HN 0.499 nan 8.230 nan 0.000 0.431 180 E N 3.200 123.356 120.200 -0.074 0.000 2.176 180 E HA 0.454 4.805 4.350 0.001 0.000 0.267 180 E C -1.309 175.048 176.600 -0.404 0.000 0.893 180 E CA -0.477 55.820 56.400 -0.172 0.000 0.761 180 E CB 1.125 30.683 29.700 -0.238 0.000 1.133 180 E HN 0.280 nan 8.360 nan 0.000 0.409 181 I N 5.008 125.432 120.570 -0.243 0.000 2.339 181 I HA 0.255 4.426 4.170 0.001 0.000 0.290 181 I C -0.790 175.199 176.117 -0.214 0.000 0.994 181 I CA -0.838 60.329 61.300 -0.222 0.000 1.191 181 I CB 0.540 38.529 38.000 -0.018 0.000 1.343 181 I HN 0.637 nan 8.210 nan 0.000 0.458 182 Y N 5.335 125.379 120.300 -0.427 0.000 2.328 182 Y HA 0.355 4.906 4.550 0.001 0.000 0.337 182 Y C 0.194 176.027 175.900 -0.112 0.000 0.966 182 Y CA -0.576 57.387 58.100 -0.228 0.000 1.136 182 Y CB 1.247 39.610 38.460 -0.162 0.000 1.170 182 Y HN 0.631 nan 8.280 nan 0.000 0.470 183 E N 4.545 124.363 120.200 -0.636 0.000 2.115 183 E HA 0.353 4.703 4.350 0.001 0.000 0.282 183 E C -0.735 175.614 176.600 -0.418 0.000 0.987 183 E CA -0.420 55.759 56.400 -0.367 0.000 0.797 183 E CB 0.665 30.242 29.700 -0.206 0.000 1.086 183 E HN 0.744 nan 8.360 nan 0.000 0.397 184 S N 2.254 117.915 115.700 -0.066 0.000 2.745 184 S HA 0.405 4.876 4.470 0.001 0.000 0.292 184 S C 0.512 175.116 174.600 0.006 0.000 1.127 184 S CA -0.164 58.101 58.200 0.107 0.000 1.007 184 S CB 1.581 64.963 63.200 0.303 0.000 1.165 184 S HN 0.459 nan 8.310 nan 0.000 0.544 185 S N -1.253 114.463 115.700 0.026 0.000 2.847 185 S HA 0.312 4.783 4.470 0.001 0.000 0.254 185 S C -0.046 174.537 174.600 -0.027 0.000 1.039 185 S CA -0.355 57.832 58.200 -0.021 0.000 1.113 185 S CB -0.349 62.843 63.200 -0.014 0.000 1.092 185 S HN 0.416 nan 8.310 nan 0.000 0.620 186 L N 2.735 123.944 121.223 -0.023 0.000 3.094 186 L HA 0.580 4.921 4.340 0.001 0.000 0.254 186 L C 1.330 178.152 176.870 -0.079 0.000 1.298 186 L CA 0.732 55.547 54.840 -0.043 0.000 1.050 186 L CB -0.114 41.924 42.059 -0.035 0.000 1.420 186 L HN 0.555 nan 8.230 nan 0.000 0.548 187 G N 0.126 108.869 108.800 -0.095 0.000 2.583 187 G HA2 -0.487 3.473 3.960 0.001 0.000 0.292 187 G HA3 -0.487 3.473 3.960 0.001 0.000 0.292 187 G C 0.851 175.629 174.900 -0.203 0.000 1.203 187 G CA 0.776 45.812 45.100 -0.106 0.000 0.987 187 G HN 0.460 nan 8.290 nan 0.000 0.554 188 H N 1.565 120.487 119.070 -0.247 0.000 2.555 188 H HA 0.265 4.821 4.556 0.001 0.000 0.269 188 H C 1.564 176.686 175.328 -0.344 0.000 0.988 188 H CA 1.446 57.297 56.048 -0.328 0.000 1.178 188 H CB -0.012 29.685 29.762 -0.109 0.000 1.373 188 H HN 0.555 nan 8.280 nan 0.000 0.588 189 Q N 0.914 120.565 119.800 -0.248 0.000 2.313 189 Q HA 0.111 4.451 4.340 0.001 0.000 0.266 189 Q C -0.664 175.199 176.000 -0.228 0.000 0.989 189 Q CA -0.692 55.031 55.803 -0.134 0.000 0.890 189 Q CB 0.595 29.292 28.738 -0.067 0.000 1.200 189 Q HN 0.314 nan 8.270 nan 0.000 0.396 190 L N 4.484 125.530 121.223 -0.295 0.000 2.462 190 L HA 0.159 4.500 4.340 0.001 0.000 0.272 190 L C -0.281 176.419 176.870 -0.283 0.000 1.166 190 L CA 0.806 55.373 54.840 -0.455 0.000 0.880 190 L CB 0.790 42.229 42.059 -1.033 0.000 1.142 190 L HN 0.784 nan 8.230 nan 0.000 0.473 191 T N 0.700 115.129 114.554 -0.207 0.000 2.918 191 T HA 0.353 4.704 4.350 0.001 0.000 0.286 191 T C 0.709 175.285 174.700 -0.207 0.000 1.026 191 T CA -0.658 61.356 62.100 -0.144 0.000 1.031 191 T CB 1.284 70.135 68.868 -0.027 0.000 1.046 191 T HN 0.701 nan 8.240 nan 0.000 0.479 192 Q N 0.306 120.015 119.800 -0.153 0.000 2.096 192 Q HA -0.168 4.172 4.340 0.001 0.000 0.204 192 Q C 1.891 177.800 176.000 -0.152 0.000 0.982 192 Q CA 1.869 57.580 55.803 -0.152 0.000 0.850 192 Q CB -0.163 28.515 28.738 -0.100 0.000 0.901 192 Q HN 0.767 nan 8.270 nan 0.000 0.422 193 E N 0.841 120.979 120.200 -0.104 0.000 2.077 193 E HA -0.218 4.132 4.350 0.001 0.000 0.193 193 E C 1.778 178.189 176.600 -0.314 0.000 0.989 193 E CA 1.552 57.892 56.400 -0.100 0.000 0.800 193 E CB -0.104 29.631 29.700 0.059 0.000 0.746 193 E HN 0.533 nan 8.360 nan 0.000 0.452 194 E N 0.531 120.518 120.200 -0.355 0.000 2.152 194 E HA -0.117 4.233 4.350 0.001 0.000 0.192 194 E C 1.965 178.404 176.600 -0.269 0.000 0.983 194 E CA 1.104 57.187 56.400 -0.529 0.000 0.818 194 E CB -0.178 29.438 29.700 -0.140 0.000 0.758 194 E HN 0.086 nan 8.360 nan 0.000 0.467 195 V N 1.979 121.685 119.914 -0.347 0.000 2.295 195 V HA -0.247 3.873 4.120 0.001 0.000 0.246 195 V C 2.540 178.519 176.094 -0.190 0.000 1.049 195 V CA 1.581 63.703 62.300 -0.298 0.000 1.024 195 V CB -0.494 31.105 31.823 -0.374 0.000 0.648 195 V HN 0.295 nan 8.190 nan 0.000 0.447 196 L N 0.095 121.208 121.223 -0.183 0.000 2.079 196 L HA -0.182 4.159 4.340 0.001 0.000 0.210 196 L C 2.686 179.484 176.870 -0.120 0.000 1.081 196 L CA 1.556 56.319 54.840 -0.128 0.000 0.752 196 L CB -0.813 41.189 42.059 -0.095 0.000 0.896 196 L HN 0.379 nan 8.230 nan 0.000 0.433 197 A N -0.010 122.696 122.820 -0.189 0.000 1.930 197 A HA -0.095 4.225 4.320 0.001 0.000 0.217 197 A C 2.554 180.058 177.584 -0.132 0.000 1.175 197 A CA 1.538 53.511 52.037 -0.107 0.000 0.627 197 A CB -0.569 18.245 19.000 -0.310 0.000 0.815 197 A HN 0.385 nan 8.150 nan 0.000 0.443 198 A N 0.016 122.553 122.820 -0.473 0.000 1.877 198 A HA -0.164 4.157 4.320 0.001 0.000 0.216 198 A C 2.125 179.570 177.584 -0.231 0.000 1.186 198 A CA 1.991 53.519 52.037 -0.848 0.000 0.620 198 A CB -0.516 17.983 19.000 -0.836 0.000 0.822 198 A HN 0.550 nan 8.150 nan 0.000 0.443 199 K N -0.101 120.210 120.400 -0.149 0.000 2.044 199 K HA -0.259 4.062 4.320 0.001 0.000 0.210 199 K C 2.168 178.747 176.600 -0.035 0.000 1.049 199 K CA 2.132 58.369 56.287 -0.082 0.000 0.927 199 K CB -0.208 32.245 32.500 -0.078 0.000 0.713 199 K HN 0.426 nan 8.250 nan 0.000 0.443 200 K N -0.407 119.992 120.400 -0.002 0.000 2.057 200 K HA -0.194 4.126 4.320 0.001 0.000 0.206 200 K C 1.953 178.606 176.600 0.089 0.000 1.050 200 K CA 1.613 57.924 56.287 0.039 0.000 0.935 200 K CB -0.386 32.152 32.500 0.062 0.000 0.715 200 K HN 0.363 nan 8.250 nan 0.000 0.439 201 W N 1.199 122.463 121.300 -0.059 0.000 2.321 201 W HA -0.263 4.397 4.660 0.001 0.000 0.306 201 W C 1.588 178.064 176.519 -0.073 0.000 1.217 201 W CA 1.379 58.712 57.345 -0.021 0.000 1.257 201 W CB -0.475 29.014 29.460 0.050 0.000 1.145 201 W HN 0.172 nan 8.180 nan 0.000 0.509 202 L N 1.343 122.512 121.223 -0.090 0.000 2.083 202 L HA -0.177 4.164 4.340 0.001 0.000 0.209 202 L C 2.811 179.517 176.870 -0.273 0.000 1.083 202 L CA 2.898 57.548 54.840 -0.316 0.000 0.752 202 L CB -1.509 40.459 42.059 -0.152 0.000 0.899 202 L HN 0.275 nan 8.230 nan 0.000 0.433 203 T N -3.595 110.867 114.554 -0.154 0.000 2.881 203 T HA -0.167 4.183 4.350 0.001 0.000 0.270 203 T C 1.333 175.946 174.700 -0.145 0.000 1.068 203 T CA 1.581 63.612 62.100 -0.115 0.000 1.131 203 T CB -0.425 68.407 68.868 -0.061 0.000 0.871 203 T HN 0.596 nan 8.240 nan 0.000 0.479 204 E N 0.498 120.580 120.200 -0.196 0.000 2.498 204 E HA 0.161 4.511 4.350 0.001 0.000 0.203 204 E C -0.236 176.181 176.600 -0.305 0.000 1.013 204 E CA -0.119 56.169 56.400 -0.186 0.000 0.927 204 E CB 0.639 30.271 29.700 -0.114 0.000 1.012 204 E HN 0.349 nan 8.360 nan 0.000 0.482 205 T N 2.416 116.675 114.554 -0.491 0.000 2.770 205 T HA 0.213 4.564 4.350 0.001 0.000 0.283 205 T C -0.078 174.336 174.700 -0.476 0.000 0.988 205 T CA -0.916 60.775 62.100 -0.681 0.000 0.957 205 T CB 1.302 69.394 68.868 -1.294 0.000 0.930 205 T HN 0.116 nan 8.240 nan 0.000 0.443 206 K N 0.000 120.202 120.400 -0.330 0.000 2.780 206 K HA 0.000 4.320 4.320 0.001 0.000 0.191 206 K CA 0.000 56.191 56.287 -0.160 0.000 0.838 206 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543