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 2w9t_1_B DATA FIRST_RESID 1 DATA SEQUENCE TLSIIVAHDK QRVIGYQNQL PWHLPNDLKH IKQLTTGNTL VMARKTFESI DATA SEQUENCE GKPLPNRRNV VLTNQASFHH EGVDVINSLD EIKELSGHVF IFGGQTLYEA DATA SEQUENCE MIDQVDDMYI TVIDGKFQGD TFFPPYTFED WEVESSVEGQ LDEKNTIPHT DATA SEQUENCE FLHLVRRKG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.606 174.700 -0.156 0.000 1.109 1 T CA 0.000 61.941 62.100 -0.265 0.000 1.349 1 T CB 0.000 68.484 68.868 -0.640 0.000 0.612 2 L N 3.045 124.235 121.223 -0.055 0.000 2.305 2 L HA 0.827 5.168 4.340 0.002 0.000 0.284 2 L C -0.559 176.356 176.870 0.075 0.000 1.013 2 L CA 0.010 54.866 54.840 0.026 0.000 0.819 2 L CB 1.339 43.429 42.059 0.052 0.000 1.227 2 L HN 0.722 nan 8.230 nan 0.000 0.417 3 S N 5.071 120.817 115.700 0.077 0.000 2.521 3 S HA 0.628 5.099 4.470 0.002 0.000 0.295 3 S C -0.235 174.539 174.600 0.290 0.000 1.098 3 S CA -0.531 57.788 58.200 0.199 0.000 0.999 3 S CB 1.573 64.879 63.200 0.176 0.000 1.034 3 S HN 0.476 nan 8.310 nan 0.000 0.483 4 I N 2.815 123.582 120.570 0.329 0.000 2.519 4 I HA 0.312 4.483 4.170 0.002 0.000 0.287 4 I C -0.540 175.843 176.117 0.444 0.000 1.047 4 I CA -0.167 61.365 61.300 0.388 0.000 1.381 4 I CB 0.638 38.831 38.000 0.322 0.000 1.417 4 I HN 0.459 nan 8.210 nan 0.000 0.540 5 I N 6.747 127.601 120.570 0.474 0.000 2.389 5 I HA 0.463 4.633 4.170 0.002 0.000 0.288 5 I C -0.690 175.626 176.117 0.332 0.000 0.999 5 I CA -0.514 61.012 61.300 0.376 0.000 1.129 5 I CB 1.845 39.992 38.000 0.245 0.000 1.288 5 I HN 0.213 nan 8.210 nan 0.000 0.444 6 V N 5.414 125.375 119.914 0.079 0.000 3.012 6 V HA 0.837 4.958 4.120 0.002 0.000 0.307 6 V C -1.102 174.949 176.094 -0.070 0.000 1.166 6 V CA -0.314 61.933 62.300 -0.089 0.000 0.974 6 V CB 2.277 33.697 31.823 -0.671 0.000 1.040 6 V HN 0.782 nan 8.190 nan 0.000 0.428 7 A N 3.879 126.706 122.820 0.012 0.000 2.342 7 A HA 1.021 5.342 4.320 0.002 0.000 0.323 7 A C -0.906 176.754 177.584 0.126 0.000 1.125 7 A CA -0.060 51.990 52.037 0.021 0.000 0.785 7 A CB 1.034 20.096 19.000 0.103 0.000 1.221 7 A HN 1.795 nan 8.150 nan 0.000 0.463 8 H N -0.368 118.784 119.070 0.136 0.000 2.948 8 H HA 0.705 5.262 4.556 0.002 0.000 0.315 8 H C -1.116 174.340 175.328 0.214 0.000 1.360 8 H CA -0.474 55.717 56.048 0.238 0.000 1.125 8 H CB 0.675 30.494 29.762 0.094 0.000 1.844 8 H HN 0.525 nan 8.280 nan 0.000 0.529 9 D N -0.441 120.234 120.400 0.459 0.000 2.564 9 D HA 0.217 4.858 4.640 0.002 0.000 0.273 9 D C 0.578 177.007 176.300 0.216 0.000 1.192 9 D CA -0.884 53.178 54.000 0.104 0.000 1.080 9 D CB 0.813 41.517 40.800 -0.161 0.000 1.160 9 D HN 0.588 nan 8.370 nan 0.000 0.607 10 K N -1.306 119.134 120.400 0.066 0.000 2.360 10 K HA -0.086 4.235 4.320 0.002 0.000 0.201 10 K C 1.027 177.685 176.600 0.098 0.000 1.046 10 K CA 0.973 57.306 56.287 0.076 0.000 0.940 10 K CB 0.069 32.579 32.500 0.017 0.000 0.748 10 K HN 0.363 nan 8.250 nan 0.000 0.465 11 Q N -0.094 119.779 119.800 0.123 0.000 2.179 11 Q HA 0.148 4.489 4.340 0.002 0.000 0.213 11 Q C -0.256 175.873 176.000 0.215 0.000 0.833 11 Q CA -0.050 55.846 55.803 0.155 0.000 0.990 11 Q CB 0.988 29.834 28.738 0.181 0.000 1.132 11 Q HN 0.191 nan 8.270 nan 0.000 0.493 12 R N -1.173 119.408 120.500 0.134 0.000 3.936 12 R HA -0.122 4.219 4.340 0.002 0.000 0.366 12 R C -0.306 176.027 176.300 0.056 0.000 1.158 12 R CA 0.379 56.441 56.100 -0.064 0.000 0.969 12 R CB -2.155 28.120 30.300 -0.041 0.000 1.504 12 R HN -0.014 nan 8.270 nan 0.000 0.538 13 V N 2.194 122.121 119.914 0.023 0.000 2.572 13 V HA 0.115 4.236 4.120 0.002 0.000 0.291 13 V C 1.101 177.237 176.094 0.071 0.000 1.039 13 V CA 0.340 62.496 62.300 -0.240 0.000 1.055 13 V CB 0.879 32.601 31.823 -0.168 0.000 0.969 13 V HN 0.125 nan 8.190 nan 0.000 0.482 14 I N 4.372 124.917 120.570 -0.041 0.000 2.371 14 I HA 0.415 4.586 4.170 0.002 0.000 0.290 14 I C 0.991 176.998 176.117 -0.183 0.000 1.028 14 I CA 0.251 61.565 61.300 0.024 0.000 1.345 14 I CB 1.033 39.070 38.000 0.061 0.000 1.407 14 I HN 0.700 nan 8.210 nan 0.000 0.501 15 G N 4.025 112.506 108.800 -0.531 0.000 2.367 15 G HA2 0.402 4.363 3.960 0.002 0.000 0.314 15 G HA3 0.402 4.363 3.960 0.002 0.000 0.314 15 G C -0.569 174.111 174.900 -0.366 0.000 1.130 15 G CA -0.388 44.088 45.100 -1.040 0.000 0.864 15 G HN 0.706 nan 8.290 nan 0.000 0.486 16 Y N -0.994 119.074 120.300 -0.387 0.000 3.037 16 Y HA -0.234 4.317 4.550 0.002 0.000 0.204 16 Y C 1.382 177.233 175.900 -0.081 0.000 1.275 16 Y CA 0.857 58.865 58.100 -0.153 0.000 1.066 16 Y CB -1.192 37.260 38.460 -0.013 0.000 1.305 16 Y HN 0.677 nan 8.280 nan 0.000 0.499 17 Q N 1.401 121.178 119.800 -0.038 0.000 2.315 17 Q HA -0.030 4.311 4.340 0.002 0.000 0.289 17 Q C 0.918 176.885 176.000 -0.054 0.000 1.044 17 Q CA 0.785 56.556 55.803 -0.053 0.000 0.920 17 Q CB 0.306 29.003 28.738 -0.069 0.000 1.214 17 Q HN 0.646 nan 8.270 nan 0.000 0.392 18 N N 0.794 119.419 118.700 -0.124 0.000 2.965 18 N HA -0.183 4.558 4.740 0.002 0.000 0.232 18 N C -1.167 174.312 175.510 -0.051 0.000 0.913 18 N CA 1.497 54.468 53.050 -0.133 0.000 0.981 18 N CB -0.831 37.607 38.487 -0.081 0.000 1.077 18 N HN 0.775 nan 8.380 nan 0.000 0.589 19 Q N 0.230 120.042 119.800 0.021 0.000 2.348 19 Q HA 0.669 5.010 4.340 0.002 0.000 0.271 19 Q C 0.065 176.147 176.000 0.137 0.000 1.067 19 Q CA -0.903 54.968 55.803 0.113 0.000 0.839 19 Q CB 1.704 30.559 28.738 0.195 0.000 1.354 19 Q HN 0.159 nan 8.270 nan 0.000 0.447 20 L N 2.546 123.835 121.223 0.110 0.000 2.525 20 L HA 0.086 4.427 4.340 0.002 0.000 0.278 20 L C -1.709 175.014 176.870 -0.245 0.000 1.218 20 L CA -1.367 53.416 54.840 -0.095 0.000 0.878 20 L CB 0.092 41.929 42.059 -0.371 0.000 1.127 20 L HN 0.527 nan 8.230 nan 0.000 0.492 21 P HA 0.001 nan 4.420 nan 0.000 0.220 21 P C 0.404 177.356 177.300 -0.581 0.000 1.806 21 P CA -0.123 62.650 63.100 -0.544 0.000 0.976 21 P CB -0.170 31.259 31.700 -0.452 0.000 1.952 22 W N 0.890 122.012 121.300 -0.298 0.000 2.313 22 W HA -0.237 4.421 4.660 -0.003 0.000 0.293 22 W C 2.292 178.683 176.519 -0.214 0.000 1.216 22 W CA 1.544 58.770 57.345 -0.199 0.000 1.223 22 W CB -1.030 28.360 29.460 -0.117 0.000 1.138 22 W HN 0.485 nan 8.180 nan 0.000 0.535 23 H N -2.574 116.469 119.070 -0.045 0.000 2.548 23 H HA 0.196 4.754 4.556 0.003 0.000 0.268 23 H C 0.338 175.605 175.328 -0.101 0.000 0.975 23 H CA 0.493 56.447 56.048 -0.158 0.000 1.195 23 H CB -0.246 29.213 29.762 -0.505 0.000 1.397 23 H HN 0.041 nan 8.280 nan 0.000 0.572 24 L N 1.684 122.695 121.223 -0.353 0.000 2.470 24 L HA 0.390 4.731 4.340 0.002 0.000 0.253 24 L C -2.251 174.511 176.870 -0.180 0.000 1.163 24 L CA -2.731 51.991 54.840 -0.195 0.000 0.932 24 L CB 1.788 43.738 42.059 -0.181 0.000 1.213 24 L HN -0.088 nan 8.230 nan 0.000 0.485 25 P HA -0.088 nan 4.420 nan 0.000 0.216 25 P C 1.002 178.274 177.300 -0.047 0.000 1.150 25 P CA 1.130 64.192 63.100 -0.063 0.000 0.837 25 P CB 0.342 32.044 31.700 0.002 0.000 0.786 26 N N -0.504 118.206 118.700 0.017 0.000 2.104 26 N HA -0.167 4.574 4.740 0.002 0.000 0.190 26 N C 1.533 177.119 175.510 0.127 0.000 1.024 26 N CA 1.399 54.522 53.050 0.122 0.000 0.853 26 N CB -1.090 37.628 38.487 0.385 0.000 1.008 26 N HN 0.096 nan 8.380 nan 0.000 0.424 27 D N 0.095 120.571 120.400 0.127 0.000 2.117 27 D HA -0.092 4.549 4.640 0.002 0.000 0.197 27 D C 1.973 178.249 176.300 -0.040 0.000 0.987 27 D CA 0.345 54.424 54.000 0.131 0.000 0.829 27 D CB -0.172 40.649 40.800 0.035 0.000 0.961 27 D HN 0.101 nan 8.370 nan 0.000 0.460 28 L N 0.772 121.889 121.223 -0.177 0.000 2.042 28 L HA -0.148 4.193 4.340 0.002 0.000 0.210 28 L C 2.122 178.842 176.870 -0.250 0.000 1.076 28 L CA 1.769 56.430 54.840 -0.299 0.000 0.749 28 L CB -0.362 41.435 42.059 -0.438 0.000 0.893 28 L HN -0.068 nan 8.230 nan 0.000 0.432 29 K N -1.927 118.372 120.400 -0.169 0.000 2.103 29 K HA -0.259 4.062 4.320 0.002 0.000 0.204 29 K C 2.254 178.749 176.600 -0.174 0.000 1.052 29 K CA 1.418 57.610 56.287 -0.160 0.000 0.945 29 K CB -0.215 32.218 32.500 -0.111 0.000 0.722 29 K HN 0.487 nan 8.250 nan 0.000 0.443 30 H N 0.804 119.702 119.070 -0.287 0.000 2.321 30 H HA -0.075 4.482 4.556 0.002 0.000 0.300 30 H C 1.807 176.904 175.328 -0.384 0.000 1.087 30 H CA 2.283 58.117 56.048 -0.357 0.000 1.319 30 H CB -0.179 29.367 29.762 -0.359 0.000 1.379 30 H HN 0.163 nan 8.280 nan 0.000 0.501 31 I N 0.419 120.777 120.570 -0.353 0.000 2.118 31 I HA -0.353 3.818 4.170 0.002 0.000 0.241 31 I C 2.670 178.455 176.117 -0.554 0.000 1.070 31 I CA 1.938 62.917 61.300 -0.534 0.000 1.327 31 I CB -0.400 37.296 38.000 -0.507 0.000 1.034 31 I HN 0.299 nan 8.210 nan 0.000 0.405 32 K N 0.669 120.817 120.400 -0.420 0.000 2.034 32 K HA -0.294 4.027 4.320 0.002 0.000 0.214 32 K C 2.169 178.554 176.600 -0.357 0.000 1.051 32 K CA 1.993 58.068 56.287 -0.353 0.000 0.931 32 K CB -0.111 32.227 32.500 -0.270 0.000 0.715 32 K HN 0.392 nan 8.250 nan 0.000 0.446 33 Q N 0.183 119.768 119.800 -0.358 0.000 2.079 33 Q HA -0.108 4.233 4.340 0.002 0.000 0.200 33 Q C 2.329 178.070 176.000 -0.432 0.000 0.974 33 Q CA 1.392 56.998 55.803 -0.329 0.000 0.840 33 Q CB -0.050 28.521 28.738 -0.279 0.000 0.898 33 Q HN 0.337 nan 8.270 nan 0.000 0.430 34 L N 0.351 121.187 121.223 -0.645 0.000 1.994 34 L HA -0.152 4.189 4.340 0.002 0.000 0.208 34 L C 2.566 178.880 176.870 -0.926 0.000 1.071 34 L CA 1.662 55.992 54.840 -0.850 0.000 0.745 34 L CB -0.717 40.568 42.059 -1.289 0.000 0.892 34 L HN 0.375 nan 8.230 nan 0.000 0.431 35 T N -4.943 109.031 114.554 -0.968 0.000 3.148 35 T HA -0.052 4.299 4.350 0.002 0.000 0.253 35 T C 0.965 175.453 174.700 -0.354 0.000 1.134 35 T CA 0.120 61.758 62.100 -0.770 0.000 1.051 35 T CB -0.463 67.983 68.868 -0.704 0.000 0.959 35 T HN 0.140 nan 8.240 nan 0.000 0.525 36 T N 1.021 115.390 114.554 -0.308 0.000 2.814 36 T HA 0.446 4.797 4.350 0.002 0.000 0.297 36 T C 1.448 176.081 174.700 -0.113 0.000 0.956 36 T CA 0.754 62.743 62.100 -0.186 0.000 1.123 36 T CB -0.242 68.522 68.868 -0.174 0.000 0.902 36 T HN 0.827 nan 8.240 nan 0.000 0.528 37 G N 4.471 113.229 108.800 -0.069 0.000 2.176 37 G HA2 -0.202 3.759 3.960 0.002 0.000 0.253 37 G HA3 -0.202 3.759 3.960 0.002 0.000 0.253 37 G C 0.258 175.161 174.900 0.004 0.000 0.979 37 G CA 0.088 45.172 45.100 -0.028 0.000 0.641 37 G HN 0.739 nan 8.290 nan 0.000 0.530 38 N N -0.850 117.853 118.700 0.005 0.000 3.379 38 N HA 0.659 5.400 4.740 0.002 0.000 0.350 38 N C -0.822 174.729 175.510 0.069 0.000 1.553 38 N CA 0.007 53.100 53.050 0.071 0.000 0.712 38 N CB 0.810 39.393 38.487 0.159 0.000 1.880 38 N HN 0.053 nan 8.380 nan 0.000 0.648 39 T N 1.227 115.857 114.554 0.127 0.000 2.807 39 T HA 0.471 4.822 4.350 0.002 0.000 0.279 39 T C -0.832 173.959 174.700 0.151 0.000 0.993 39 T CA -0.363 61.799 62.100 0.104 0.000 0.970 39 T CB 1.210 70.133 68.868 0.093 0.000 0.950 39 T HN 0.207 nan 8.240 nan 0.000 0.441 40 L N 4.889 126.172 121.223 0.099 0.000 2.318 40 L HA 0.553 4.894 4.340 0.002 0.000 0.277 40 L C -0.790 176.153 176.870 0.121 0.000 1.008 40 L CA -0.631 54.276 54.840 0.112 0.000 0.846 40 L CB 1.028 43.095 42.059 0.013 0.000 1.220 40 L HN 0.444 nan 8.230 nan 0.000 0.423 41 V N 6.907 126.909 119.914 0.148 0.000 2.405 41 V HA 0.323 4.443 4.120 0.002 0.000 0.264 41 V C 0.627 176.807 176.094 0.144 0.000 1.048 41 V CA -0.197 62.173 62.300 0.116 0.000 0.966 41 V CB 0.667 32.547 31.823 0.094 0.000 1.015 41 V HN 0.840 nan 8.190 nan 0.000 0.477 42 M N 4.280 123.945 119.600 0.109 0.000 2.436 42 M HA 0.843 5.324 4.480 0.002 0.000 0.331 42 M C 0.005 176.301 176.300 -0.008 0.000 1.135 42 M CA -0.608 54.748 55.300 0.094 0.000 0.987 42 M CB 1.810 34.528 32.600 0.197 0.000 1.687 42 M HN 0.504 nan 8.290 nan 0.000 0.445 43 A N 2.712 125.496 122.820 -0.060 0.000 2.587 43 A HA 0.051 4.372 4.320 0.002 0.000 0.233 43 A C 1.131 178.672 177.584 -0.072 0.000 1.049 43 A CA 0.241 52.222 52.037 -0.093 0.000 0.754 43 A CB 0.051 18.967 19.000 -0.140 0.000 0.977 43 A HN 1.070 nan 8.150 nan 0.000 0.509 44 R N 1.491 121.923 120.500 -0.114 0.000 2.091 44 R HA -0.161 4.180 4.340 0.002 0.000 0.238 44 R C 1.583 177.864 176.300 -0.032 0.000 1.136 44 R CA 2.522 58.535 56.100 -0.144 0.000 0.959 44 R CB -0.404 29.776 30.300 -0.199 0.000 0.856 44 R HN 0.786 nan 8.270 nan 0.000 0.437 45 K N -0.791 119.586 120.400 -0.038 0.000 2.211 45 K HA -0.016 4.305 4.320 0.002 0.000 0.203 45 K C 1.800 178.391 176.600 -0.015 0.000 1.050 45 K CA 1.649 57.924 56.287 -0.019 0.000 0.945 45 K CB 0.096 32.573 32.500 -0.038 0.000 0.732 45 K HN 0.281 nan 8.250 nan 0.000 0.451 46 T N 0.581 115.119 114.554 -0.027 0.000 2.777 46 T HA -0.137 4.214 4.350 0.002 0.000 0.266 46 T C 1.382 176.124 174.700 0.071 0.000 1.040 46 T CA 0.999 63.093 62.100 -0.011 0.000 1.141 46 T CB -0.292 68.529 68.868 -0.078 0.000 0.868 46 T HN 0.181 nan 8.240 nan 0.000 0.444 47 F N 1.818 121.752 119.950 -0.027 0.000 2.234 47 F HA -0.002 4.524 4.527 -0.002 0.000 0.299 47 F C 2.262 178.078 175.800 0.026 0.000 1.087 47 F CA 1.051 59.051 58.000 0.000 0.000 1.340 47 F CB -0.115 38.875 39.000 -0.017 0.000 1.031 47 F HN 0.047 nan 8.300 nan 0.000 0.500 48 E N -0.490 119.716 120.200 0.009 0.000 2.072 48 E HA -0.141 4.210 4.350 0.002 0.000 0.190 48 E C 2.460 179.016 176.600 -0.073 0.000 0.982 48 E CA 1.136 57.529 56.400 -0.011 0.000 0.803 48 E CB -0.373 29.364 29.700 0.062 0.000 0.755 48 E HN 0.308 nan 8.360 nan 0.000 0.453 49 S N -0.093 115.580 115.700 -0.044 0.000 2.369 49 S HA -0.223 4.248 4.470 0.002 0.000 0.225 49 S C 1.918 176.487 174.600 -0.052 0.000 1.043 49 S CA 1.821 60.009 58.200 -0.020 0.000 1.074 49 S CB -0.412 62.798 63.200 0.016 0.000 0.962 49 S HN 0.337 nan 8.310 nan 0.000 0.433 50 I N 0.346 120.843 120.570 -0.123 0.000 2.233 50 I HA 0.121 4.292 4.170 0.002 0.000 0.243 50 I C 2.293 178.252 176.117 -0.264 0.000 1.093 50 I CA 0.845 62.062 61.300 -0.139 0.000 1.380 50 I CB -0.821 37.099 38.000 -0.134 0.000 1.067 50 I HN 0.626 nan 8.210 nan 0.000 0.413 51 G N 1.811 110.274 108.800 -0.561 0.000 2.175 51 G HA2 -0.273 3.688 3.960 0.002 0.000 0.244 51 G HA3 -0.273 3.688 3.960 0.002 0.000 0.244 51 G C 0.255 174.816 174.900 -0.564 0.000 0.982 51 G CA 0.410 45.223 45.100 -0.479 0.000 0.641 51 G HN 0.626 nan 8.290 nan 0.000 0.527 52 K N -1.045 118.934 120.400 -0.701 0.000 2.639 52 K HA 0.610 4.930 4.320 0.002 0.000 0.279 52 K C -3.396 173.168 176.600 -0.059 0.000 0.976 52 K CA -1.562 54.519 56.287 -0.342 0.000 0.861 52 K CB 1.599 34.056 32.500 -0.071 0.000 1.436 52 K HN -0.003 nan 8.250 nan 0.000 0.400 53 P HA 0.080 nan 4.420 nan 0.000 0.269 53 P C -0.418 176.930 177.300 0.080 0.000 1.209 53 P CA -0.233 62.975 63.100 0.180 0.000 0.776 53 P CB 0.429 32.220 31.700 0.151 0.000 0.876 54 L N 4.478 125.736 121.223 0.058 0.000 2.416 54 L HA 0.258 4.599 4.340 0.002 0.000 0.272 54 L C -1.503 175.367 176.870 -0.001 0.000 1.161 54 L CA -1.773 53.067 54.840 0.001 0.000 0.845 54 L CB 0.147 42.180 42.059 -0.044 0.000 1.119 54 L HN 0.263 nan 8.230 nan 0.000 0.464 55 P HA 0.118 nan 4.420 nan 0.000 0.276 55 P C -0.641 176.643 177.300 -0.026 0.000 1.252 55 P CA -0.289 62.807 63.100 -0.006 0.000 0.802 55 P CB 0.684 32.381 31.700 -0.005 0.000 1.035 56 N N -0.602 118.088 118.700 -0.018 0.000 2.780 56 N HA -0.177 4.564 4.740 0.002 0.000 0.248 56 N C -0.003 175.486 175.510 -0.034 0.000 1.102 56 N CA 1.095 54.129 53.050 -0.027 0.000 0.697 56 N CB -1.257 37.207 38.487 -0.038 0.000 1.028 56 N HN 0.756 nan 8.380 nan 0.000 0.554 57 R N -1.190 119.297 120.500 -0.022 0.000 2.664 57 R HA 0.326 4.666 4.340 0.002 0.000 0.260 57 R C -1.311 174.989 176.300 -0.000 0.000 1.062 57 R CA -0.861 55.225 56.100 -0.023 0.000 0.902 57 R CB 1.494 31.757 30.300 -0.061 0.000 1.258 57 R HN 0.121 nan 8.270 nan 0.000 0.465 58 R N 2.884 123.391 120.500 0.012 0.000 2.316 58 R HA 0.211 4.552 4.340 0.002 0.000 0.314 58 R C -0.897 175.417 176.300 0.024 0.000 1.069 58 R CA -0.158 55.955 56.100 0.020 0.000 0.959 58 R CB 0.558 30.874 30.300 0.027 0.000 0.987 58 R HN 0.641 nan 8.270 nan 0.000 0.446 59 N N 3.664 122.377 118.700 0.021 0.000 2.426 59 N HA 0.205 4.946 4.740 0.002 0.000 0.275 59 N C -1.220 174.288 175.510 -0.005 0.000 1.019 59 N CA -0.447 52.617 53.050 0.024 0.000 0.941 59 N CB 2.264 40.773 38.487 0.037 0.000 1.123 59 N HN 0.202 nan 8.380 nan 0.000 0.486 60 V N 2.686 122.602 119.914 0.004 0.000 2.531 60 V HA 0.326 4.447 4.120 0.002 0.000 0.301 60 V C -0.020 176.050 176.094 -0.039 0.000 1.034 60 V CA -0.769 61.523 62.300 -0.015 0.000 0.865 60 V CB 2.087 33.919 31.823 0.016 0.000 0.995 60 V HN 0.308 nan 8.190 nan 0.000 0.424 61 V N 5.708 125.560 119.914 -0.103 0.000 2.483 61 V HA 0.493 4.614 4.120 0.002 0.000 0.295 61 V C -0.410 175.594 176.094 -0.150 0.000 1.035 61 V CA -0.665 61.532 62.300 -0.173 0.000 0.896 61 V CB 1.779 33.375 31.823 -0.379 0.000 0.986 61 V HN 0.666 nan 8.190 nan 0.000 0.447 62 L N 4.816 125.957 121.223 -0.135 0.000 2.280 62 L HA 0.851 5.192 4.340 0.002 0.000 0.287 62 L C -0.236 176.546 176.870 -0.146 0.000 1.023 62 L CA 0.812 55.588 54.840 -0.106 0.000 0.819 62 L CB 1.362 43.382 42.059 -0.066 0.000 1.212 62 L HN 0.845 nan 8.230 nan 0.000 0.420 63 T N 2.712 117.187 114.554 -0.131 0.000 2.957 63 T HA 0.385 4.736 4.350 0.002 0.000 0.336 63 T C -0.374 174.290 174.700 -0.060 0.000 1.462 63 T CA -0.253 61.764 62.100 -0.139 0.000 1.073 63 T CB 0.971 69.666 68.868 -0.289 0.000 1.319 63 T HN 0.756 nan 8.240 nan 0.000 0.485 64 N N 2.200 120.880 118.700 -0.033 0.000 2.235 64 N HA 0.160 4.901 4.740 0.002 0.000 0.231 64 N C 0.014 175.536 175.510 0.020 0.000 1.177 64 N CA -0.487 52.562 53.050 -0.002 0.000 0.874 64 N CB 0.416 38.900 38.487 -0.004 0.000 1.097 64 N HN 0.578 nan 8.380 nan 0.000 0.518 65 Q N 0.499 120.317 119.800 0.030 0.000 2.337 65 Q HA 0.452 4.793 4.340 0.002 0.000 0.255 65 Q C 0.500 176.574 176.000 0.123 0.000 0.997 65 Q CA -0.339 55.510 55.803 0.077 0.000 0.925 65 Q CB 1.051 29.848 28.738 0.099 0.000 1.212 65 Q HN 0.388 nan 8.270 nan 0.000 0.436 66 A N 2.953 125.829 122.820 0.094 0.000 1.930 66 A HA -0.146 4.175 4.320 0.002 0.000 0.217 66 A C 1.909 179.557 177.584 0.107 0.000 1.175 66 A CA 1.619 53.710 52.037 0.089 0.000 0.627 66 A CB -0.360 18.674 19.000 0.058 0.000 0.815 66 A HN 0.836 nan 8.150 nan 0.000 0.443 67 S N -1.175 114.590 115.700 0.107 0.000 2.547 67 S HA 0.024 4.495 4.470 0.002 0.000 0.235 67 S C 0.488 175.162 174.600 0.125 0.000 0.980 67 S CA -0.119 58.137 58.200 0.093 0.000 0.941 67 S CB -0.745 62.500 63.200 0.075 0.000 0.763 67 S HN 0.389 nan 8.310 nan 0.000 0.532 68 F N 3.222 123.209 119.950 0.062 0.000 2.538 68 F HA 0.434 4.962 4.527 0.001 0.000 0.371 68 F C 0.099 175.967 175.800 0.114 0.000 1.087 68 F CA -0.108 57.936 58.000 0.074 0.000 1.250 68 F CB 0.238 39.262 39.000 0.040 0.000 1.110 68 F HN 0.320 nan 8.300 nan 0.000 0.570 69 H N 4.534 122.992 119.070 -1.020 0.000 2.954 69 H HA 0.355 4.911 4.556 0.001 0.000 0.361 69 H C -1.789 173.050 175.328 -0.815 0.000 1.122 69 H CA -0.777 54.840 56.048 -0.718 0.000 1.217 69 H CB 0.888 30.456 29.762 -0.325 0.000 1.776 69 H HN 0.689 nan 8.280 nan 0.000 0.533 70 H N 3.369 121.763 119.070 -1.126 0.000 2.759 70 H HA 0.196 4.752 4.556 -0.001 0.000 0.354 70 H C -0.744 174.207 175.328 -0.627 0.000 1.074 70 H CA -0.716 54.975 56.048 -0.595 0.000 1.226 70 H CB 1.724 31.348 29.762 -0.231 0.000 1.648 70 H HN 0.717 nan 8.280 nan 0.000 0.529 71 E N 1.897 121.913 120.200 -0.306 0.000 2.652 71 E HA 0.033 4.384 4.350 0.002 0.000 0.255 71 E C 1.096 177.770 176.600 0.123 0.000 0.952 71 E CA 1.462 57.848 56.400 -0.025 0.000 0.947 71 E CB 0.256 29.964 29.700 0.013 0.000 0.912 71 E HN 0.976 nan 8.360 nan 0.000 0.489 72 G N 1.976 110.800 108.800 0.041 0.000 2.179 72 G HA2 -0.275 3.686 3.960 0.002 0.000 0.260 72 G HA3 -0.275 3.686 3.960 0.002 0.000 0.260 72 G C 0.189 175.099 174.900 0.017 0.000 0.977 72 G CA 0.247 45.381 45.100 0.056 0.000 0.641 72 G HN 0.392 nan 8.290 nan 0.000 0.533 73 V N 1.838 121.718 119.914 -0.057 0.000 2.398 73 V HA 0.470 4.591 4.120 0.002 0.000 0.286 73 V C -0.246 175.790 176.094 -0.096 0.000 1.026 73 V CA -1.161 61.061 62.300 -0.129 0.000 0.868 73 V CB 1.721 33.355 31.823 -0.315 0.000 0.982 73 V HN 0.238 nan 8.190 nan 0.000 0.443 74 D N 3.167 123.538 120.400 -0.050 0.000 2.304 74 D HA 0.470 5.111 4.640 0.002 0.000 0.247 74 D C -0.355 175.939 176.300 -0.010 0.000 1.089 74 D CA -0.032 53.956 54.000 -0.019 0.000 0.910 74 D CB 2.368 43.167 40.800 -0.002 0.000 1.199 74 D HN 0.240 nan 8.370 nan 0.000 0.426 75 V N 2.392 122.318 119.914 0.020 0.000 2.680 75 V HA 0.508 4.629 4.120 0.002 0.000 0.309 75 V C 0.255 176.358 176.094 0.016 0.000 1.052 75 V CA -0.794 61.524 62.300 0.031 0.000 0.908 75 V CB 1.837 33.728 31.823 0.113 0.000 1.001 75 V HN 0.407 nan 8.190 nan 0.000 0.431 76 I N 0.934 121.500 120.570 -0.006 0.000 2.892 76 I HA 0.650 4.821 4.170 0.002 0.000 0.306 76 I C -0.042 176.068 176.117 -0.010 0.000 1.078 76 I CA -0.628 60.672 61.300 -0.001 0.000 1.032 76 I CB 2.411 40.411 38.000 -0.000 0.000 1.229 76 I HN 0.485 nan 8.210 nan 0.000 0.435 77 N N 1.023 119.723 118.700 -0.001 0.000 2.332 77 N HA 0.094 4.835 4.740 0.002 0.000 0.190 77 N C -0.248 175.258 175.510 -0.006 0.000 1.117 77 N CA 0.011 53.059 53.050 -0.003 0.000 0.883 77 N CB 0.670 39.163 38.487 0.009 0.000 1.089 77 N HN 0.811 nan 8.380 nan 0.000 0.480 78 S N -0.654 115.045 115.700 -0.002 0.000 2.568 78 S HA 0.418 4.889 4.470 0.002 0.000 0.293 78 S C 0.841 175.441 174.600 0.001 0.000 1.089 78 S CA -0.818 57.382 58.200 -0.001 0.000 0.945 78 S CB 1.640 64.842 63.200 0.004 0.000 1.077 78 S HN 0.005 nan 8.310 nan 0.000 0.485 79 L N 0.771 121.995 121.223 0.002 0.000 1.997 79 L HA -0.194 4.147 4.340 0.002 0.000 0.216 79 L C 1.958 178.837 176.870 0.015 0.000 1.074 79 L CA 1.806 56.651 54.840 0.008 0.000 0.763 79 L CB -0.749 41.315 42.059 0.010 0.000 0.890 79 L HN 0.705 nan 8.230 nan 0.000 0.434 80 D N -0.068 120.340 120.400 0.013 0.000 2.280 80 D HA -0.215 4.426 4.640 0.002 0.000 0.206 80 D C 1.870 178.179 176.300 0.015 0.000 0.988 80 D CA 1.249 55.257 54.000 0.014 0.000 0.886 80 D CB -0.156 40.650 40.800 0.011 0.000 0.914 80 D HN 0.552 nan 8.370 nan 0.000 0.473 81 E N -0.309 119.900 120.200 0.014 0.000 2.435 81 E HA 0.043 4.394 4.350 0.002 0.000 0.195 81 E C 2.104 178.716 176.600 0.020 0.000 1.029 81 E CA -0.145 56.264 56.400 0.015 0.000 0.865 81 E CB 0.266 29.974 29.700 0.013 0.000 0.833 81 E HN 0.308 nan 8.360 nan 0.000 0.510 82 I N 1.668 122.252 120.570 0.023 0.000 2.286 82 I HA -0.274 3.897 4.170 0.002 0.000 0.245 82 I C 2.334 178.471 176.117 0.033 0.000 1.104 82 I CA 1.213 62.533 61.300 0.032 0.000 1.397 82 I CB -0.089 37.935 38.000 0.040 0.000 1.072 82 I HN 0.035 nan 8.210 nan 0.000 0.417 83 K N 1.405 121.822 120.400 0.029 0.000 2.280 83 K HA -0.152 4.169 4.320 0.002 0.000 0.202 83 K C 1.325 177.936 176.600 0.019 0.000 1.047 83 K CA 1.448 57.749 56.287 0.025 0.000 0.942 83 K CB -0.388 32.126 32.500 0.024 0.000 0.739 83 K HN 0.395 nan 8.250 nan 0.000 0.457 84 E N 1.038 121.249 120.200 0.018 0.000 2.502 84 E HA 0.057 4.408 4.350 0.002 0.000 0.194 84 E C -0.070 176.541 176.600 0.018 0.000 1.062 84 E CA -0.109 56.300 56.400 0.016 0.000 0.867 84 E CB -0.077 29.631 29.700 0.015 0.000 0.888 84 E HN 0.288 nan 8.360 nan 0.000 0.510 85 L N 1.961 123.198 121.223 0.023 0.000 2.371 85 L HA 0.134 4.475 4.340 0.002 0.000 0.272 85 L C 0.769 177.654 176.870 0.025 0.000 1.124 85 L CA -0.620 54.236 54.840 0.026 0.000 0.816 85 L CB 1.114 43.194 42.059 0.034 0.000 1.129 85 L HN 0.055 nan 8.230 nan 0.000 0.448 86 S N 1.541 117.256 115.700 0.026 0.000 2.652 86 S HA 0.822 5.293 4.470 0.002 0.000 0.270 86 S C 0.271 174.892 174.600 0.035 0.000 1.243 86 S CA 0.154 58.368 58.200 0.024 0.000 0.999 86 S CB 1.679 64.892 63.200 0.020 0.000 0.973 86 S HN 1.148 nan 8.310 nan 0.000 0.544 87 G N 0.953 109.772 108.800 0.032 0.000 2.568 87 G HA2 -0.188 3.773 3.960 0.002 0.000 0.222 87 G HA3 -0.188 3.773 3.960 0.002 0.000 0.222 87 G C -0.505 174.439 174.900 0.074 0.000 1.321 87 G CA -0.063 45.069 45.100 0.054 0.000 0.893 87 G HN 1.335 nan 8.290 nan 0.000 0.569 88 H N -0.536 118.523 119.070 -0.019 0.000 2.652 88 H HA 0.540 5.097 4.556 0.002 0.000 0.298 88 H C -0.170 175.084 175.328 -0.124 0.000 1.076 88 H CA -0.605 55.387 56.048 -0.095 0.000 1.360 88 H CB 0.741 30.455 29.762 -0.079 0.000 1.421 88 H HN 0.415 nan 8.280 nan 0.000 0.464 89 V N 7.163 127.145 119.914 0.113 0.000 2.417 89 V HA 0.212 4.333 4.120 0.002 0.000 0.291 89 V C -0.605 175.421 176.094 -0.114 0.000 1.024 89 V CA -0.475 61.847 62.300 0.036 0.000 0.861 89 V CB 0.958 32.818 31.823 0.061 0.000 0.985 89 V HN 0.599 nan 8.190 nan 0.000 0.436 90 F N 4.693 124.683 119.950 0.066 0.000 2.450 90 F HA 0.647 5.175 4.527 0.002 0.000 0.332 90 F C 0.139 176.022 175.800 0.138 0.000 1.093 90 F CA -0.583 57.461 58.000 0.073 0.000 1.003 90 F CB 1.630 40.584 39.000 -0.077 0.000 1.151 90 F HN 0.233 nan 8.300 nan 0.000 0.474 91 I N 3.468 124.270 120.570 0.386 0.000 2.406 91 I HA 0.342 4.513 4.170 0.002 0.000 0.290 91 I C -1.366 175.046 176.117 0.491 0.000 0.999 91 I CA -0.592 60.914 61.300 0.344 0.000 1.124 91 I CB 1.614 39.790 38.000 0.292 0.000 1.289 91 I HN 0.409 nan 8.210 nan 0.000 0.441 92 F N 6.045 126.088 119.950 0.155 0.000 2.730 92 F HA 0.761 5.290 4.527 0.004 0.000 0.335 92 F C -0.169 175.624 175.800 -0.012 0.000 1.212 92 F CA -0.388 57.703 58.000 0.152 0.000 1.016 92 F CB 1.277 40.342 39.000 0.108 0.000 1.290 92 F HN 0.476 nan 8.300 nan 0.000 0.495 93 G N 1.952 110.429 108.800 -0.539 0.000 2.827 93 G HA2 0.560 4.521 3.960 0.002 0.000 0.202 93 G HA3 0.560 4.521 3.960 0.002 0.000 0.202 93 G C -0.309 174.322 174.900 -0.448 0.000 1.185 93 G CA -0.376 44.386 45.100 -0.564 0.000 0.920 93 G HN 1.466 nan 8.290 nan 0.000 0.550 94 G N -0.676 107.939 108.800 -0.308 0.000 2.459 94 G HA2 0.159 4.120 3.960 0.002 0.000 0.273 94 G HA3 0.159 4.120 3.960 0.002 0.000 0.273 94 G C 0.499 175.232 174.900 -0.279 0.000 1.070 94 G CA 0.933 45.836 45.100 -0.329 0.000 1.287 94 G HN 0.952 nan 8.290 nan 0.000 0.642 95 Q N 0.704 120.515 119.800 0.020 0.000 2.103 95 Q HA -0.296 4.045 4.340 0.002 0.000 0.213 95 Q C 2.625 178.657 176.000 0.054 0.000 1.008 95 Q CA 3.743 59.633 55.803 0.144 0.000 0.879 95 Q CB -0.197 28.616 28.738 0.127 0.000 0.946 95 Q HN 1.134 nan 8.270 nan 0.000 0.413 96 T N -1.335 113.209 114.554 -0.017 0.000 2.951 96 T HA -0.114 4.237 4.350 0.002 0.000 0.268 96 T C 1.713 176.379 174.700 -0.058 0.000 1.073 96 T CA 0.973 63.059 62.100 -0.024 0.000 1.134 96 T CB -0.188 68.667 68.868 -0.022 0.000 0.884 96 T HN 0.311 nan 8.240 nan 0.000 0.479 97 L N 0.014 121.147 121.223 -0.150 0.000 2.109 97 L HA 0.204 4.545 4.340 0.002 0.000 0.207 97 L C 2.224 179.037 176.870 -0.095 0.000 1.086 97 L CA 1.312 56.052 54.840 -0.167 0.000 0.760 97 L CB -0.905 40.980 42.059 -0.290 0.000 0.910 97 L HN 0.367 nan 8.230 nan 0.000 0.437 98 Y N 0.226 120.546 120.300 0.034 0.000 2.181 98 Y HA -0.234 4.317 4.550 0.001 0.000 0.288 98 Y C 2.477 178.314 175.900 -0.104 0.000 1.146 98 Y CA 1.316 59.413 58.100 -0.005 0.000 1.164 98 Y CB -0.315 38.140 38.460 -0.009 0.000 0.982 98 Y HN 0.290 nan 8.280 nan 0.000 0.515 99 E N 0.341 120.573 120.200 0.054 0.000 2.118 99 E HA -0.243 4.108 4.350 0.002 0.000 0.195 99 E C 2.352 178.967 176.600 0.024 0.000 0.992 99 E CA 1.049 57.450 56.400 0.003 0.000 0.804 99 E CB -0.304 29.399 29.700 0.004 0.000 0.741 99 E HN 0.511 nan 8.360 nan 0.000 0.458 100 A N 0.387 123.225 122.820 0.031 0.000 2.016 100 A HA -0.055 4.266 4.320 0.002 0.000 0.217 100 A C 1.965 179.581 177.584 0.054 0.000 1.162 100 A CA 0.995 53.050 52.037 0.030 0.000 0.662 100 A CB 0.109 19.117 19.000 0.014 0.000 0.812 100 A HN 0.082 nan 8.150 nan 0.000 0.450 101 M N -1.521 118.129 119.600 0.084 0.000 2.379 101 M HA 0.341 4.822 4.480 0.002 0.000 0.265 101 M C 1.729 178.124 176.300 0.159 0.000 1.095 101 M CA -0.076 55.296 55.300 0.121 0.000 1.075 101 M CB -0.593 32.095 32.600 0.146 0.000 1.443 101 M HN 0.490 nan 8.290 nan 0.000 0.519 102 I N 1.811 122.466 120.570 0.141 0.000 2.264 102 I HA -0.316 3.855 4.170 0.002 0.000 0.248 102 I C 1.493 177.776 176.117 0.277 0.000 1.111 102 I CA 1.765 63.170 61.300 0.174 0.000 1.382 102 I CB -0.072 37.946 38.000 0.029 0.000 1.060 102 I HN 0.315 nan 8.210 nan 0.000 0.418 103 D N -0.287 120.218 120.400 0.175 0.000 2.378 103 D HA -0.235 4.406 4.640 0.002 0.000 0.222 103 D C 1.695 178.056 176.300 0.101 0.000 0.980 103 D CA 0.777 54.855 54.000 0.129 0.000 0.907 103 D CB 0.017 40.862 40.800 0.075 0.000 0.899 103 D HN 0.452 nan 8.370 nan 0.000 0.527 104 Q N 0.083 119.959 119.800 0.128 0.000 2.404 104 Q HA 0.109 4.450 4.340 0.002 0.000 0.262 104 Q C 0.740 176.811 176.000 0.118 0.000 0.846 104 Q CA -0.010 55.849 55.803 0.094 0.000 0.978 104 Q CB 1.337 30.125 28.738 0.083 0.000 1.156 104 Q HN 0.294 nan 8.270 nan 0.000 0.548 105 V N -0.224 119.804 119.914 0.190 0.000 3.051 105 V HA 0.128 4.249 4.120 0.002 0.000 0.306 105 V C 0.480 176.699 176.094 0.207 0.000 1.083 105 V CA -0.032 62.391 62.300 0.204 0.000 1.104 105 V CB 0.889 32.863 31.823 0.253 0.000 1.027 105 V HN 0.137 nan 8.190 nan 0.000 0.483 106 D N 1.597 122.089 120.400 0.153 0.000 2.234 106 D HA 0.078 4.719 4.640 0.002 0.000 0.205 106 D C 0.318 176.753 176.300 0.225 0.000 0.962 106 D CA 1.595 55.667 54.000 0.120 0.000 0.855 106 D CB 0.102 40.931 40.800 0.048 0.000 0.951 106 D HN 1.022 nan 8.370 nan 0.000 0.500 107 D N -1.129 119.443 120.400 0.286 0.000 2.710 107 D HA 0.258 4.899 4.640 0.002 0.000 0.276 107 D C -1.045 175.343 176.300 0.147 0.000 1.267 107 D CA -0.593 53.552 54.000 0.243 0.000 0.772 107 D CB 0.978 41.877 40.800 0.164 0.000 1.299 107 D HN -0.209 nan 8.370 nan 0.000 0.421 108 M N 0.515 120.082 119.600 -0.055 0.000 2.271 108 M HA 0.321 4.802 4.480 0.002 0.000 0.285 108 M C -1.733 174.474 176.300 -0.154 0.000 1.059 108 M CA -0.614 54.617 55.300 -0.114 0.000 0.940 108 M CB 2.616 34.964 32.600 -0.420 0.000 1.636 108 M HN 0.336 nan 8.290 nan 0.000 0.460 109 Y N 3.791 124.187 120.300 0.160 0.000 2.369 109 Y HA 0.591 5.143 4.550 0.004 0.000 0.337 109 Y C -0.276 175.663 175.900 0.064 0.000 0.961 109 Y CA -0.352 57.873 58.100 0.208 0.000 1.186 109 Y CB 0.987 39.589 38.460 0.237 0.000 1.139 109 Y HN 0.499 nan 8.280 nan 0.000 0.494 110 I N 3.267 123.882 120.570 0.074 0.000 2.418 110 I HA 0.278 4.449 4.170 0.002 0.000 0.287 110 I C -0.479 175.586 176.117 -0.087 0.000 1.008 110 I CA -0.585 60.627 61.300 -0.145 0.000 1.104 110 I CB 1.923 39.719 38.000 -0.339 0.000 1.264 110 I HN 0.475 nan 8.210 nan 0.000 0.438 111 T N 5.975 120.455 114.554 -0.123 0.000 2.738 111 T HA 0.401 4.752 4.350 0.002 0.000 0.298 111 T C -0.035 174.478 174.700 -0.311 0.000 0.962 111 T CA -0.382 61.582 62.100 -0.227 0.000 0.972 111 T CB 0.824 69.597 68.868 -0.158 0.000 0.928 111 T HN 0.183 nan 8.240 nan 0.000 0.474 112 V N 4.896 124.619 119.914 -0.319 0.000 2.483 112 V HA 0.514 4.635 4.120 0.002 0.000 0.295 112 V C 0.086 176.069 176.094 -0.184 0.000 1.035 112 V CA -1.006 61.113 62.300 -0.302 0.000 0.896 112 V CB 1.610 33.297 31.823 -0.227 0.000 0.986 112 V HN 0.732 nan 8.190 nan 0.000 0.447 113 I N 2.794 123.271 120.570 -0.155 0.000 2.385 113 I HA 0.307 4.478 4.170 0.002 0.000 0.294 113 I C 0.040 176.084 176.117 -0.121 0.000 0.988 113 I CA -0.022 61.187 61.300 -0.153 0.000 1.265 113 I CB 1.386 39.209 38.000 -0.295 0.000 1.388 113 I HN 0.598 nan 8.210 nan 0.000 0.480 114 D N 5.374 125.716 120.400 -0.096 0.000 2.393 114 D HA 0.557 5.198 4.640 0.002 0.000 0.232 114 D C 0.179 176.421 176.300 -0.098 0.000 1.192 114 D CA 0.741 54.695 54.000 -0.076 0.000 0.882 114 D CB 0.201 40.969 40.800 -0.053 0.000 1.038 114 D HN 0.751 nan 8.370 nan 0.000 0.499 115 G N 1.333 110.066 108.800 -0.111 0.000 2.293 115 G HA2 0.471 4.432 3.960 0.002 0.000 0.282 115 G HA3 0.471 4.432 3.960 0.002 0.000 0.282 115 G C -1.202 173.570 174.900 -0.213 0.000 1.299 115 G CA -0.276 44.735 45.100 -0.149 0.000 1.018 115 G HN 0.588 nan 8.290 nan 0.000 0.478 116 K N -0.932 119.307 120.400 -0.267 0.000 2.443 116 K HA 0.839 5.160 4.320 0.002 0.000 0.252 116 K C -1.236 175.193 176.600 -0.286 0.000 0.933 116 K CA -0.689 55.485 56.287 -0.189 0.000 0.792 116 K CB 1.634 34.088 32.500 -0.076 0.000 1.185 116 K HN 0.976 nan 8.250 nan 0.000 0.425 117 F N 0.653 120.600 119.950 -0.005 0.000 2.557 117 F HA 0.442 4.970 4.527 0.002 0.000 0.336 117 F C 1.620 177.383 175.800 -0.062 0.000 1.058 117 F CA -0.780 57.200 58.000 -0.034 0.000 0.988 117 F CB 2.285 41.262 39.000 -0.039 0.000 1.275 117 F HN 0.543 nan 8.300 nan 0.000 0.488 118 Q N 0.660 120.546 119.800 0.144 0.000 2.297 118 Q HA 0.183 4.524 4.340 0.002 0.000 0.203 118 Q C 1.411 177.385 176.000 -0.043 0.000 0.931 118 Q CA 0.624 56.434 55.803 0.011 0.000 0.885 118 Q CB -0.370 28.338 28.738 -0.049 0.000 0.991 118 Q HN 0.888 nan 8.270 nan 0.000 0.498 119 G N 0.869 109.612 108.800 -0.095 0.000 2.335 119 G HA2 -0.020 3.941 3.960 0.002 0.000 0.285 119 G HA3 -0.020 3.941 3.960 0.002 0.000 0.285 119 G C 0.041 174.854 174.900 -0.145 0.000 1.448 119 G CA 0.696 45.713 45.100 -0.139 0.000 1.070 119 G HN 0.288 nan 8.290 nan 0.000 0.564 120 D N -3.343 116.931 120.400 -0.211 0.000 2.557 120 D HA 0.131 4.772 4.640 0.002 0.000 0.317 120 D C -0.089 176.125 176.300 -0.144 0.000 1.403 120 D CA -0.075 53.869 54.000 -0.093 0.000 0.886 120 D CB 0.340 41.130 40.800 -0.016 0.000 1.363 120 D HN 0.250 nan 8.370 nan 0.000 0.458 121 T N 0.309 114.607 114.554 -0.425 0.000 2.841 121 T HA 0.570 4.921 4.350 0.002 0.000 0.283 121 T C -1.075 173.323 174.700 -0.502 0.000 1.000 121 T CA -0.295 61.659 62.100 -0.243 0.000 0.977 121 T CB 0.969 69.776 68.868 -0.101 0.000 0.979 121 T HN -0.135 nan 8.240 nan 0.000 0.446 122 F N 2.204 122.204 119.950 0.085 0.000 2.493 122 F HA 0.529 5.057 4.527 0.002 0.000 0.329 122 F C 0.016 175.895 175.800 0.132 0.000 1.126 122 F CA -1.227 56.826 58.000 0.087 0.000 0.937 122 F CB 1.085 40.105 39.000 0.033 0.000 1.146 122 F HN 0.489 nan 8.300 nan 0.000 0.442 123 F N 6.394 126.396 119.950 0.087 0.000 2.607 123 F HA 0.211 4.739 4.527 0.002 0.000 0.374 123 F C -1.799 174.049 175.800 0.080 0.000 1.104 123 F CA -1.957 56.063 58.000 0.033 0.000 1.296 123 F CB 0.284 39.206 39.000 -0.129 0.000 1.085 123 F HN 0.223 nan 8.300 nan 0.000 0.584 124 P HA 0.100 nan 4.420 nan 0.000 0.272 124 P C -2.711 174.537 177.300 -0.087 0.000 1.223 124 P CA -1.207 61.736 63.100 -0.261 0.000 0.784 124 P CB -0.194 31.329 31.700 -0.296 0.000 0.923 125 P HA 0.055 nan 4.420 nan 0.000 0.268 125 P C -1.079 176.294 177.300 0.122 0.000 1.205 125 P CA 0.615 63.710 63.100 -0.010 0.000 0.771 125 P CB -0.088 31.581 31.700 -0.052 0.000 0.858 126 Y N -1.390 118.930 120.300 0.033 0.000 2.513 126 Y HA 0.731 5.282 4.550 0.002 0.000 0.340 126 Y C -0.466 175.488 175.900 0.089 0.000 1.055 126 Y CA -1.109 57.044 58.100 0.088 0.000 1.020 126 Y CB 1.195 39.563 38.460 -0.152 0.000 1.301 126 Y HN 0.533 nan 8.280 nan 0.000 0.453 127 T N -0.451 114.260 114.554 0.261 0.000 2.901 127 T HA 0.385 4.736 4.350 0.002 0.000 0.293 127 T C 0.268 175.075 174.700 0.179 0.000 1.084 127 T CA -0.664 61.419 62.100 -0.027 0.000 1.008 127 T CB 0.864 69.491 68.868 -0.402 0.000 1.170 127 T HN 0.954 nan 8.240 nan 0.000 0.509 128 F N -0.307 119.768 119.950 0.208 0.000 2.494 128 F HA 0.125 4.653 4.527 0.001 0.000 0.298 128 F C 2.056 177.928 175.800 0.121 0.000 1.106 128 F CA 0.634 58.741 58.000 0.179 0.000 1.452 128 F CB -0.427 38.640 39.000 0.112 0.000 1.085 128 F HN 0.779 nan 8.300 nan 0.000 0.569 129 E N 1.245 121.569 120.200 0.206 0.000 2.058 129 E HA -0.240 4.111 4.350 0.002 0.000 0.194 129 E C 1.173 177.813 176.600 0.066 0.000 0.997 129 E CA 1.965 58.465 56.400 0.166 0.000 0.801 129 E CB -0.158 29.525 29.700 -0.028 0.000 0.746 129 E HN 0.521 nan 8.360 nan 0.000 0.450 130 D N -1.608 118.787 120.400 -0.010 0.000 2.392 130 D HA 0.043 4.684 4.640 0.002 0.000 0.206 130 D C -0.351 175.604 176.300 -0.575 0.000 1.046 130 D CA 0.315 54.111 54.000 -0.339 0.000 0.865 130 D CB 0.245 40.747 40.800 -0.497 0.000 0.969 130 D HN 0.140 nan 8.370 nan 0.000 0.509 131 W N 1.135 122.495 121.300 0.101 0.000 2.936 131 W HA 0.413 5.074 4.660 0.001 0.000 0.338 131 W C 0.082 176.652 176.519 0.086 0.000 1.121 131 W CA -0.787 56.605 57.345 0.078 0.000 1.209 131 W CB 1.938 31.462 29.460 0.106 0.000 1.420 131 W HN -0.407 nan 8.180 nan 0.000 0.516 132 E N 1.050 121.413 120.200 0.272 0.000 2.238 132 E HA 0.448 4.799 4.350 0.002 0.000 0.267 132 E C -1.294 175.372 176.600 0.111 0.000 0.887 132 E CA -0.788 55.708 56.400 0.159 0.000 0.769 132 E CB 2.485 32.231 29.700 0.077 0.000 1.187 132 E HN 0.252 nan 8.360 nan 0.000 0.416 133 V N 4.461 124.430 119.914 0.091 0.000 2.405 133 V HA 0.021 4.142 4.120 0.002 0.000 0.264 133 V C 1.318 177.430 176.094 0.031 0.000 1.048 133 V CA 0.155 62.487 62.300 0.054 0.000 0.966 133 V CB 0.976 32.842 31.823 0.072 0.000 1.015 133 V HN 0.711 nan 8.190 nan 0.000 0.477 134 E N 3.225 123.418 120.200 -0.012 0.000 2.216 134 E HA 0.024 4.375 4.350 0.002 0.000 0.192 134 E C 0.737 177.408 176.600 0.119 0.000 0.973 134 E CA 0.847 57.271 56.400 0.040 0.000 0.851 134 E CB 0.782 30.489 29.700 0.011 0.000 0.804 134 E HN 0.783 nan 8.360 nan 0.000 0.477 135 S N -1.006 114.775 115.700 0.136 0.000 2.537 135 S HA 0.491 4.962 4.470 0.002 0.000 0.271 135 S C -1.126 173.556 174.600 0.136 0.000 1.148 135 S CA -0.584 57.707 58.200 0.152 0.000 0.868 135 S CB 1.872 65.190 63.200 0.196 0.000 1.115 135 S HN -0.054 nan 8.310 nan 0.000 0.461 136 S N 1.876 117.642 115.700 0.111 0.000 2.609 136 S HA 0.561 5.032 4.470 0.002 0.000 0.250 136 S C -1.682 172.965 174.600 0.078 0.000 1.112 136 S CA -0.410 57.843 58.200 0.089 0.000 1.102 136 S CB 0.543 63.779 63.200 0.061 0.000 1.124 136 S HN 0.939 nan 8.310 nan 0.000 0.460 137 V N 4.422 124.399 119.914 0.105 0.000 2.487 137 V HA 0.473 4.594 4.120 0.002 0.000 0.298 137 V C 0.235 176.369 176.094 0.066 0.000 1.028 137 V CA -0.832 61.528 62.300 0.101 0.000 0.860 137 V CB 1.728 33.638 31.823 0.145 0.000 0.991 137 V HN 0.853 nan 8.190 nan 0.000 0.427 138 E N 2.920 123.116 120.200 -0.007 0.000 2.299 138 E HA 0.336 4.687 4.350 0.002 0.000 0.272 138 E C 0.616 177.134 176.600 -0.137 0.000 1.043 138 E CA -0.138 56.198 56.400 -0.107 0.000 0.895 138 E CB 0.953 30.601 29.700 -0.087 0.000 1.011 138 E HN 0.904 nan 8.360 nan 0.000 0.432 139 G N 3.662 112.209 108.800 -0.423 0.000 2.491 139 G HA2 -0.036 3.925 3.960 0.002 0.000 0.242 139 G HA3 -0.036 3.925 3.960 0.002 0.000 0.242 139 G C -0.430 174.298 174.900 -0.288 0.000 1.266 139 G CA -0.486 44.343 45.100 -0.452 0.000 0.844 139 G HN 0.608 nan 8.290 nan 0.000 0.571 140 Q N 1.059 120.848 119.800 -0.017 0.000 2.263 140 Q HA 0.158 4.499 4.340 0.002 0.000 0.270 140 Q C 0.168 176.223 176.000 0.093 0.000 1.104 140 Q CA -0.059 55.763 55.803 0.031 0.000 0.909 140 Q CB 0.817 29.587 28.738 0.054 0.000 1.214 140 Q HN 0.371 nan 8.270 nan 0.000 0.400 141 L N 4.017 125.274 121.223 0.056 0.000 2.499 141 L HA 0.059 4.400 4.340 0.002 0.000 0.273 141 L C 0.043 176.949 176.870 0.061 0.000 1.195 141 L CA 0.433 55.319 54.840 0.077 0.000 0.882 141 L CB -0.290 41.797 42.059 0.047 0.000 1.133 141 L HN 0.807 nan 8.230 nan 0.000 0.483 142 D N -0.380 120.059 120.400 0.064 0.000 2.992 142 D HA 0.086 4.727 4.640 0.002 0.000 0.349 142 D C 0.213 176.539 176.300 0.042 0.000 1.393 142 D CA -0.711 53.316 54.000 0.046 0.000 0.887 142 D CB 0.505 41.330 40.800 0.042 0.000 1.447 142 D HN 0.327 nan 8.370 nan 0.000 0.524 143 E N -0.233 119.988 120.200 0.034 0.000 2.118 143 E HA -0.157 4.194 4.350 0.002 0.000 0.195 143 E C 1.387 178.008 176.600 0.035 0.000 0.992 143 E CA 1.324 57.742 56.400 0.030 0.000 0.804 143 E CB -0.025 29.689 29.700 0.024 0.000 0.741 143 E HN 0.313 nan 8.360 nan 0.000 0.458 144 K N 0.283 120.706 120.400 0.038 0.000 2.031 144 K HA 0.017 4.338 4.320 0.002 0.000 0.205 144 K C 0.415 177.040 176.600 0.041 0.000 1.049 144 K CA 0.677 56.988 56.287 0.040 0.000 0.939 144 K CB 0.082 32.606 32.500 0.040 0.000 0.717 144 K HN 0.082 nan 8.250 nan 0.000 0.438 145 N N 1.026 119.758 118.700 0.053 0.000 2.479 145 N HA 0.071 4.812 4.740 0.002 0.000 0.261 145 N C -0.163 175.393 175.510 0.077 0.000 0.979 145 N CA 0.036 53.119 53.050 0.055 0.000 0.930 145 N CB 1.889 40.437 38.487 0.102 0.000 1.172 145 N HN 0.142 nan 8.380 nan 0.000 0.499 146 T N -2.203 112.385 114.554 0.057 0.000 3.016 146 T HA 0.288 4.639 4.350 0.002 0.000 0.271 146 T C 0.628 175.358 174.700 0.049 0.000 0.968 146 T CA 0.002 62.133 62.100 0.053 0.000 0.891 146 T CB 0.135 69.026 68.868 0.038 0.000 1.149 146 T HN 0.258 nan 8.240 nan 0.000 0.524 147 I N 3.188 123.786 120.570 0.047 0.000 2.365 147 I HA 0.393 4.564 4.170 0.002 0.000 0.291 147 I C -2.564 173.621 176.117 0.113 0.000 1.004 147 I CA -2.802 58.516 61.300 0.031 0.000 1.311 147 I CB 0.931 38.920 38.000 -0.017 0.000 1.401 147 I HN -0.111 nan 8.210 nan 0.000 0.491 148 P HA 0.066 nan 4.420 nan 0.000 0.267 148 P C -1.078 176.262 177.300 0.068 0.000 1.205 148 P CA 0.449 63.583 63.100 0.056 0.000 0.765 148 P CB 0.306 31.997 31.700 -0.015 0.000 0.828 149 H N -0.271 118.698 119.070 -0.169 0.000 3.012 149 H HA 0.576 5.133 4.556 0.001 0.000 0.367 149 H C -1.335 173.787 175.328 -0.343 0.000 1.211 149 H CA -0.892 54.989 56.048 -0.280 0.000 1.139 149 H CB 0.799 30.345 29.762 -0.361 0.000 1.838 149 H HN 0.114 nan 8.280 nan 0.000 0.550 150 T N 2.467 116.805 114.554 -0.360 0.000 2.824 150 T HA 0.351 4.702 4.350 0.002 0.000 0.282 150 T C -0.469 173.941 174.700 -0.483 0.000 0.993 150 T CA -0.537 61.351 62.100 -0.353 0.000 0.967 150 T CB 0.487 69.256 68.868 -0.164 0.000 0.960 150 T HN 0.320 nan 8.240 nan 0.000 0.441 151 F N 3.590 123.484 119.950 -0.093 0.000 2.405 151 F HA 0.356 4.885 4.527 0.003 0.000 0.358 151 F C 0.498 176.296 175.800 -0.003 0.000 1.151 151 F CA -0.965 56.981 58.000 -0.090 0.000 1.161 151 F CB -0.138 38.736 39.000 -0.210 0.000 1.245 151 F HN 0.213 nan 8.300 nan 0.000 0.545 152 L N 3.433 124.722 121.223 0.109 0.000 2.350 152 L HA 0.374 4.715 4.340 0.002 0.000 0.275 152 L C -0.333 176.633 176.870 0.160 0.000 1.099 152 L CA -0.688 54.210 54.840 0.098 0.000 0.808 152 L CB 0.763 42.827 42.059 0.009 0.000 1.149 152 L HN 0.497 nan 8.230 nan 0.000 0.442 153 H N 3.560 122.631 119.070 0.002 0.000 2.708 153 H HA 0.559 5.117 4.556 0.003 0.000 0.320 153 H C -1.336 173.932 175.328 -0.100 0.000 0.991 153 H CA -0.472 55.485 56.048 -0.152 0.000 1.243 153 H CB 0.818 30.497 29.762 -0.139 0.000 1.446 153 H HN 0.437 nan 8.280 nan 0.000 0.502 154 L N 5.669 126.634 121.223 -0.430 0.000 2.325 154 L HA 0.570 4.911 4.340 0.002 0.000 0.278 154 L C -0.315 176.430 176.870 -0.209 0.000 1.023 154 L CA -1.487 53.207 54.840 -0.243 0.000 0.811 154 L CB 1.838 43.813 42.059 -0.140 0.000 1.249 154 L HN 0.481 nan 8.230 nan 0.000 0.431 155 V N 0.058 119.965 119.914 -0.013 0.000 2.555 155 V HA 0.539 4.660 4.120 0.002 0.000 0.302 155 V C -0.093 176.100 176.094 0.165 0.000 1.038 155 V CA -0.972 61.367 62.300 0.065 0.000 0.887 155 V CB 1.709 33.498 31.823 -0.056 0.000 0.991 155 V HN 0.852 nan 8.190 nan 0.000 0.434 156 R N 3.318 123.818 120.500 0.001 0.000 2.489 156 R HA 0.277 4.618 4.340 0.002 0.000 0.287 156 R C 0.023 176.152 176.300 -0.286 0.000 1.053 156 R CA -0.355 55.437 56.100 -0.513 0.000 1.036 156 R CB 0.452 30.400 30.300 -0.586 0.000 0.966 156 R HN 0.821 nan 8.270 nan 0.000 0.432 157 R N 3.885 124.197 120.500 -0.314 0.000 2.343 157 R HA 0.070 4.411 4.340 0.002 0.000 0.326 157 R C -0.264 175.951 176.300 -0.142 0.000 1.055 157 R CA -0.138 55.865 56.100 -0.161 0.000 0.961 157 R CB 0.523 30.754 30.300 -0.116 0.000 0.978 157 R HN 0.243 nan 8.270 nan 0.000 0.443 158 K N 1.721 122.064 120.400 -0.094 0.000 2.098 158 K HA 0.575 4.896 4.320 0.002 0.000 0.258 158 K C 0.603 177.174 176.600 -0.048 0.000 0.973 158 K CA -0.254 55.991 56.287 -0.071 0.000 0.898 158 K CB 1.777 34.244 32.500 -0.055 0.000 1.057 158 K HN 0.816 nan 8.250 nan 0.000 0.447 159 G N 0.000 108.775 108.800 -0.041 0.000 5.446 159 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 159 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 159 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925