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 2pn6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEIDLRILK ILQYNAKYSL DEIAREIRIP KATLSYRIKK LEKDGVIKGY DATA SEQUENCE YAYINPASLN LDYIVITSVK AKYGKNYHVE LGNKLAQIPG VWGVYFVLGD DATA SEQUENCE NDFIVMARYK TREEFMEKFL ERVMSIPEVE RTSTQVVVKI IKESPNIVIF 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 D N -1.006 119.394 120.400 -0.001 0.000 2.727 2 D HA 0.310 4.952 4.640 0.002 0.000 0.264 2 D C 0.406 176.704 176.300 -0.003 0.000 1.101 2 D CA -0.532 53.468 54.000 0.001 0.000 1.122 2 D CB 0.415 41.221 40.800 0.009 0.000 1.390 2 D HN 0.626 nan 8.370 nan 0.000 0.606 3 E N -0.142 120.057 120.200 -0.002 0.000 2.118 3 E HA -0.137 4.214 4.350 0.002 0.000 0.195 3 E C 1.861 178.462 176.600 0.002 0.000 0.992 3 E CA 1.006 57.404 56.400 -0.004 0.000 0.804 3 E CB -0.108 29.591 29.700 -0.002 0.000 0.741 3 E HN 0.581 nan 8.360 nan 0.000 0.458 4 I N 1.197 121.773 120.570 0.010 0.000 2.315 4 I HA -0.243 3.928 4.170 0.002 0.000 0.248 4 I C 2.027 178.153 176.117 0.016 0.000 1.117 4 I CA 1.008 62.318 61.300 0.017 0.000 1.404 4 I CB -0.266 37.748 38.000 0.024 0.000 1.071 4 I HN -0.008 nan 8.210 nan 0.000 0.419 5 D N 0.970 121.376 120.400 0.010 0.000 2.144 5 D HA -0.136 4.506 4.640 0.002 0.000 0.199 5 D C 2.376 178.676 176.300 0.000 0.000 0.984 5 D CA 1.238 55.240 54.000 0.003 0.000 0.834 5 D CB -0.137 40.659 40.800 -0.006 0.000 0.955 5 D HN 0.320 nan 8.370 nan 0.000 0.465 6 L N 0.414 121.634 121.223 -0.006 0.000 2.083 6 L HA -0.125 4.216 4.340 0.002 0.000 0.209 6 L C 2.603 179.474 176.870 0.003 0.000 1.083 6 L CA 1.024 55.857 54.840 -0.012 0.000 0.752 6 L CB -0.226 41.816 42.059 -0.027 0.000 0.899 6 L HN -0.067 nan 8.230 nan 0.000 0.433 7 R N -0.039 120.468 120.500 0.012 0.000 2.092 7 R HA -0.090 4.251 4.340 0.002 0.000 0.231 7 R C 2.248 178.574 176.300 0.044 0.000 1.119 7 R CA 1.145 57.262 56.100 0.028 0.000 0.970 7 R CB -0.267 30.051 30.300 0.029 0.000 0.864 7 R HN 0.321 nan 8.270 nan 0.000 0.440 8 I N 0.695 121.287 120.570 0.037 0.000 2.202 8 I HA -0.275 3.896 4.170 0.002 0.000 0.242 8 I C 2.116 178.259 176.117 0.043 0.000 1.091 8 I CA 1.285 62.611 61.300 0.043 0.000 1.368 8 I CB -0.234 37.785 38.000 0.033 0.000 1.058 8 I HN 0.132 nan 8.210 nan 0.000 0.410 9 L N 0.575 121.815 121.223 0.028 0.000 2.083 9 L HA -0.228 4.113 4.340 0.002 0.000 0.209 9 L C 2.572 179.473 176.870 0.050 0.000 1.083 9 L CA 1.355 56.209 54.840 0.024 0.000 0.752 9 L CB -0.565 41.495 42.059 0.001 0.000 0.899 9 L HN 0.228 nan 8.230 nan 0.000 0.433 10 K N 0.567 121.005 120.400 0.062 0.000 2.209 10 K HA -0.148 4.174 4.320 0.002 0.000 0.204 10 K C 1.964 178.701 176.600 0.228 0.000 1.048 10 K CA 1.110 57.461 56.287 0.106 0.000 0.940 10 K CB 0.058 32.600 32.500 0.070 0.000 0.729 10 K HN 0.283 nan 8.250 nan 0.000 0.451 11 I N 0.387 121.051 120.570 0.157 0.000 2.339 11 I HA -0.206 3.966 4.170 0.002 0.000 0.245 11 I C 1.908 177.939 176.117 -0.144 0.000 1.096 11 I CA 0.641 61.984 61.300 0.071 0.000 1.408 11 I CB -0.063 37.954 38.000 0.027 0.000 1.092 11 I HN 0.097 nan 8.210 nan 0.000 0.423 12 L N 0.960 122.168 121.223 -0.025 0.000 2.191 12 L HA -0.213 4.129 4.340 0.002 0.000 0.212 12 L C 2.689 179.557 176.870 -0.004 0.000 1.103 12 L CA 1.164 55.995 54.840 -0.014 0.000 0.769 12 L CB -0.695 41.405 42.059 0.069 0.000 0.908 12 L HN 0.449 nan 8.230 nan 0.000 0.438 13 Q N 0.608 120.438 119.800 0.050 0.000 2.291 13 Q HA -0.221 4.121 4.340 0.002 0.000 0.205 13 Q C 1.714 177.787 176.000 0.122 0.000 0.970 13 Q CA 1.912 57.760 55.803 0.074 0.000 0.876 13 Q CB -0.300 28.495 28.738 0.096 0.000 0.935 13 Q HN 0.755 nan 8.270 nan 0.000 0.455 14 Y N -2.457 117.825 120.300 -0.029 0.000 2.423 14 Y HA 0.479 5.030 4.550 0.002 0.000 0.257 14 Y C -0.024 175.855 175.900 -0.035 0.000 1.087 14 Y CA -0.749 57.324 58.100 -0.046 0.000 1.258 14 Y CB 0.513 38.936 38.460 -0.062 0.000 1.237 14 Y HN 0.008 nan 8.280 nan 0.000 0.517 15 N N 1.029 119.396 118.700 -0.554 0.000 2.732 15 N HA 0.359 5.101 4.740 0.002 0.000 0.247 15 N C -0.064 175.313 175.510 -0.221 0.000 1.305 15 N CA 0.546 53.345 53.050 -0.418 0.000 0.762 15 N CB 1.434 39.508 38.487 -0.687 0.000 1.361 15 N HN 0.340 nan 8.380 nan 0.000 0.545 16 A N 2.041 124.820 122.820 -0.068 0.000 2.167 16 A HA 0.068 4.389 4.320 0.002 0.000 0.214 16 A C 1.385 178.942 177.584 -0.045 0.000 1.151 16 A CA 0.865 52.902 52.037 -0.000 0.000 0.735 16 A CB 0.102 19.181 19.000 0.131 0.000 0.802 16 A HN 0.464 nan 8.150 nan 0.000 0.467 17 K N -1.039 119.348 120.400 -0.022 0.000 2.397 17 K HA 0.116 4.438 4.320 0.002 0.000 0.202 17 K C -0.734 175.896 176.600 0.051 0.000 1.022 17 K CA -0.409 55.869 56.287 -0.016 0.000 1.141 17 K CB 0.101 32.594 32.500 -0.011 0.000 0.857 17 K HN 0.439 nan 8.250 nan 0.000 0.514 18 Y N 2.789 123.026 120.300 -0.106 0.000 2.526 18 Y HA -0.068 4.484 4.550 0.003 0.000 0.330 18 Y C 0.764 176.619 175.900 -0.076 0.000 1.156 18 Y CA -0.884 57.161 58.100 -0.091 0.000 1.419 18 Y CB 0.302 38.690 38.460 -0.120 0.000 1.250 18 Y HN 0.080 nan 8.280 nan 0.000 0.540 19 S N 5.075 120.640 115.700 -0.224 0.000 2.566 19 S HA 0.024 4.495 4.470 0.002 0.000 0.280 19 S C 1.275 175.754 174.600 -0.202 0.000 1.343 19 S CA -0.491 57.589 58.200 -0.199 0.000 1.036 19 S CB 0.537 63.616 63.200 -0.203 0.000 0.866 19 S HN 0.842 nan 8.310 nan 0.000 0.526 20 L N 0.683 121.832 121.223 -0.123 0.000 2.083 20 L HA -0.122 4.220 4.340 0.002 0.000 0.209 20 L C 2.234 179.043 176.870 -0.103 0.000 1.083 20 L CA 1.545 56.333 54.840 -0.088 0.000 0.752 20 L CB -0.643 41.381 42.059 -0.058 0.000 0.899 20 L HN 0.697 nan 8.230 nan 0.000 0.433 21 D N -0.066 120.261 120.400 -0.122 0.000 2.144 21 D HA -0.177 4.464 4.640 0.002 0.000 0.199 21 D C 2.095 178.301 176.300 -0.156 0.000 0.984 21 D CA 1.171 55.104 54.000 -0.113 0.000 0.834 21 D CB 0.006 40.745 40.800 -0.102 0.000 0.955 21 D HN 0.422 nan 8.370 nan 0.000 0.465 22 E N 0.157 120.183 120.200 -0.289 0.000 2.072 22 E HA -0.064 4.287 4.350 0.002 0.000 0.191 22 E C 2.355 178.795 176.600 -0.267 0.000 0.985 22 E CA 0.368 56.509 56.400 -0.432 0.000 0.801 22 E CB 0.073 29.145 29.700 -1.047 0.000 0.750 22 E HN 0.288 nan 8.360 nan 0.000 0.452 23 I N 1.068 121.522 120.570 -0.195 0.000 2.252 23 I HA -0.243 3.928 4.170 0.002 0.000 0.245 23 I C 2.541 178.673 176.117 0.026 0.000 1.102 23 I CA 0.868 62.189 61.300 0.035 0.000 1.385 23 I CB -0.314 37.721 38.000 0.058 0.000 1.064 23 I HN 0.082 nan 8.210 nan 0.000 0.414 24 A N 0.785 123.596 122.820 -0.015 0.000 1.933 24 A HA -0.246 4.075 4.320 0.002 0.000 0.218 24 A C 2.450 180.037 177.584 0.004 0.000 1.175 24 A CA 1.746 53.782 52.037 -0.002 0.000 0.628 24 A CB -0.641 18.350 19.000 -0.015 0.000 0.814 24 A HN 0.354 nan 8.150 nan 0.000 0.444 25 R N -0.413 120.081 120.500 -0.010 0.000 2.092 25 R HA -0.138 4.203 4.340 0.002 0.000 0.231 25 R C 2.187 178.505 176.300 0.031 0.000 1.119 25 R CA 1.644 57.745 56.100 0.002 0.000 0.970 25 R CB -0.230 30.060 30.300 -0.016 0.000 0.864 25 R HN 0.728 nan 8.270 nan 0.000 0.440 26 E N 0.219 120.455 120.200 0.060 0.000 2.047 26 E HA -0.150 4.201 4.350 0.002 0.000 0.191 26 E C 1.863 178.504 176.600 0.069 0.000 0.987 26 E CA 1.176 57.631 56.400 0.091 0.000 0.799 26 E CB 0.029 29.829 29.700 0.166 0.000 0.752 26 E HN 0.397 nan 8.360 nan 0.000 0.449 27 I N -0.031 120.576 120.570 0.062 0.000 2.716 27 I HA -0.056 4.115 4.170 0.002 0.000 0.259 27 I C 0.846 176.983 176.117 0.034 0.000 1.172 27 I CA 0.331 61.660 61.300 0.048 0.000 1.478 27 I CB 0.130 38.159 38.000 0.048 0.000 1.104 27 I HN 0.176 nan 8.210 nan 0.000 0.439 28 R N 2.087 122.604 120.500 0.029 0.000 2.979 28 R HA -0.128 4.213 4.340 0.002 0.000 0.272 28 R C -1.155 175.156 176.300 0.018 0.000 0.981 28 R CA 0.231 56.343 56.100 0.020 0.000 0.653 28 R CB -1.477 28.834 30.300 0.019 0.000 1.397 28 R HN 0.563 nan 8.270 nan 0.000 0.416 29 I N -2.157 118.424 120.570 0.017 0.000 3.004 29 I HA 0.678 4.849 4.170 0.002 0.000 0.305 29 I C -2.648 173.477 176.117 0.014 0.000 1.312 29 I CA -2.986 58.324 61.300 0.018 0.000 0.992 29 I CB 2.212 40.228 38.000 0.026 0.000 1.282 29 I HN -0.115 nan 8.210 nan 0.000 0.449 30 P HA 0.121 nan 4.420 nan 0.000 0.268 30 P C 0.210 177.517 177.300 0.013 0.000 1.205 30 P CA -0.332 62.773 63.100 0.008 0.000 0.771 30 P CB 0.827 32.530 31.700 0.005 0.000 0.858 31 K N 2.853 123.256 120.400 0.004 0.000 2.063 31 K HA -0.216 4.105 4.320 0.002 0.000 0.208 31 K C 1.710 178.321 176.600 0.018 0.000 1.048 31 K CA 1.791 58.080 56.287 0.004 0.000 0.928 31 K CB -0.506 31.988 32.500 -0.010 0.000 0.713 31 K HN 0.503 nan 8.250 nan 0.000 0.442 32 A N 0.474 123.305 122.820 0.018 0.000 1.940 32 A HA -0.141 4.181 4.320 0.002 0.000 0.219 32 A C 2.141 179.765 177.584 0.066 0.000 1.176 32 A CA 2.192 54.247 52.037 0.031 0.000 0.631 32 A CB -0.846 18.160 19.000 0.011 0.000 0.814 32 A HN 0.427 nan 8.150 nan 0.000 0.446 33 T N -0.119 114.470 114.554 0.058 0.000 2.857 33 T HA -0.078 4.274 4.350 0.002 0.000 0.266 33 T C 1.826 176.601 174.700 0.126 0.000 1.048 33 T CA 1.321 63.480 62.100 0.098 0.000 1.139 33 T CB -0.312 68.591 68.868 0.060 0.000 0.874 33 T HN 0.338 nan 8.240 nan 0.000 0.455 34 L N 1.357 122.624 121.223 0.074 0.000 2.017 34 L HA -0.041 4.301 4.340 0.002 0.000 0.208 34 L C 2.432 179.335 176.870 0.055 0.000 1.073 34 L CA 1.747 56.621 54.840 0.056 0.000 0.745 34 L CB -0.946 41.131 42.059 0.031 0.000 0.894 34 L HN 0.081 nan 8.230 nan 0.000 0.432 35 S N -1.406 114.329 115.700 0.059 0.000 2.368 35 S HA -0.242 4.229 4.470 0.002 0.000 0.225 35 S C 1.845 176.487 174.600 0.069 0.000 1.030 35 S CA 1.544 59.774 58.200 0.050 0.000 0.999 35 S CB -0.715 62.514 63.200 0.047 0.000 0.844 35 S HN 0.663 nan 8.310 nan 0.000 0.459 36 Y N 2.441 122.743 120.300 0.003 0.000 2.145 36 Y HA -0.123 4.428 4.550 0.003 0.000 0.286 36 Y C 2.318 178.223 175.900 0.009 0.000 1.145 36 Y CA 1.507 59.610 58.100 0.005 0.000 1.148 36 Y CB -0.315 38.146 38.460 0.002 0.000 0.981 36 Y HN 0.058 nan 8.280 nan 0.000 0.507 37 R N -0.053 120.413 120.500 -0.056 0.000 2.081 37 R HA -0.148 4.194 4.340 0.002 0.000 0.235 37 R C 2.313 178.534 176.300 -0.131 0.000 1.131 37 R CA 2.005 58.032 56.100 -0.122 0.000 0.960 37 R CB -0.448 29.861 30.300 0.015 0.000 0.856 37 R HN 0.416 nan 8.270 nan 0.000 0.436 38 I N 0.820 121.352 120.570 -0.064 0.000 2.252 38 I HA -0.274 3.898 4.170 0.002 0.000 0.245 38 I C 2.098 178.182 176.117 -0.054 0.000 1.102 38 I CA 1.379 62.662 61.300 -0.028 0.000 1.385 38 I CB -0.193 37.818 38.000 0.018 0.000 1.064 38 I HN 0.123 nan 8.210 nan 0.000 0.414 39 K N 0.763 121.107 120.400 -0.093 0.000 2.097 39 K HA -0.232 4.089 4.320 0.002 0.000 0.206 39 K C 2.166 178.674 176.600 -0.153 0.000 1.049 39 K CA 1.297 57.527 56.287 -0.096 0.000 0.933 39 K CB -0.146 32.301 32.500 -0.089 0.000 0.717 39 K HN 0.212 nan 8.250 nan 0.000 0.442 40 K N 1.327 121.558 120.400 -0.281 0.000 2.097 40 K HA -0.086 4.235 4.320 0.002 0.000 0.205 40 K C 2.006 178.518 176.600 -0.147 0.000 1.050 40 K CA 0.855 56.980 56.287 -0.270 0.000 0.938 40 K CB 0.020 32.263 32.500 -0.427 0.000 0.718 40 K HN 0.036 nan 8.250 nan 0.000 0.442 41 L N 0.826 121.976 121.223 -0.121 0.000 2.131 41 L HA -0.168 4.173 4.340 0.002 0.000 0.210 41 L C 2.144 178.971 176.870 -0.071 0.000 1.092 41 L CA 1.362 56.154 54.840 -0.080 0.000 0.759 41 L CB -0.276 41.746 42.059 -0.061 0.000 0.903 41 L HN 0.273 nan 8.230 nan 0.000 0.435 42 E N 0.052 120.215 120.200 -0.062 0.000 2.072 42 E HA -0.174 4.177 4.350 0.002 0.000 0.190 42 E C 2.134 178.706 176.600 -0.047 0.000 0.982 42 E CA 0.794 57.163 56.400 -0.051 0.000 0.803 42 E CB 0.019 29.715 29.700 -0.007 0.000 0.755 42 E HN 0.402 nan 8.360 nan 0.000 0.453 43 K N 0.771 121.141 120.400 -0.051 0.000 2.097 43 K HA -0.130 4.192 4.320 0.002 0.000 0.206 43 K C 1.258 177.835 176.600 -0.038 0.000 1.049 43 K CA 1.226 57.488 56.287 -0.041 0.000 0.933 43 K CB 0.029 32.499 32.500 -0.050 0.000 0.717 43 K HN 0.037 nan 8.250 nan 0.000 0.442 44 D N -0.746 119.625 120.400 -0.047 0.000 2.349 44 D HA 0.024 4.665 4.640 0.002 0.000 0.224 44 D C 0.987 177.266 176.300 -0.034 0.000 1.029 44 D CA 0.787 54.765 54.000 -0.037 0.000 0.879 44 D CB 0.526 41.302 40.800 -0.041 0.000 0.906 44 D HN 0.411 nan 8.370 nan 0.000 0.528 45 G N 0.102 108.877 108.800 -0.041 0.000 2.159 45 G HA2 -0.328 3.633 3.960 0.002 0.000 0.256 45 G HA3 -0.328 3.633 3.960 0.002 0.000 0.256 45 G C 1.256 176.126 174.900 -0.049 0.000 0.977 45 G CA 0.455 45.531 45.100 -0.040 0.000 0.652 45 G HN 0.318 nan 8.290 nan 0.000 0.531 46 V N 0.309 120.189 119.914 -0.057 0.000 2.323 46 V HA 0.169 4.290 4.120 0.002 0.000 0.244 46 V C 1.694 177.733 176.094 -0.092 0.000 1.041 46 V CA 1.730 63.995 62.300 -0.060 0.000 1.025 46 V CB -0.101 31.690 31.823 -0.053 0.000 0.656 46 V HN 0.467 nan 8.190 nan 0.000 0.451 47 I N 0.736 121.232 120.570 -0.123 0.000 2.297 47 I HA 0.182 4.353 4.170 0.002 0.000 0.291 47 I C 0.912 176.891 176.117 -0.230 0.000 1.033 47 I CA 0.032 61.201 61.300 -0.219 0.000 1.253 47 I CB 1.130 38.981 38.000 -0.249 0.000 1.396 47 I HN 0.119 nan 8.210 nan 0.000 0.476 48 K N 4.320 124.578 120.400 -0.237 0.000 2.379 48 K HA 0.311 4.633 4.320 0.002 0.000 0.194 48 K C 0.755 177.210 176.600 -0.241 0.000 1.031 48 K CA -0.106 56.077 56.287 -0.174 0.000 1.037 48 K CB 0.542 32.989 32.500 -0.089 0.000 0.824 48 K HN 0.855 nan 8.250 nan 0.000 0.516 49 G N -0.158 108.346 108.800 -0.493 0.000 2.315 49 G HA2 0.250 4.211 3.960 0.002 0.000 0.294 49 G HA3 0.250 4.211 3.960 0.002 0.000 0.294 49 G C -2.182 172.113 174.900 -1.009 0.000 1.300 49 G CA -0.950 43.805 45.100 -0.575 0.000 0.843 49 G HN 0.010 nan 8.290 nan 0.000 0.527 50 Y N -0.342 119.689 120.300 -0.448 0.000 2.386 50 Y HA 0.712 5.264 4.550 0.003 0.000 0.334 50 Y C -0.906 174.863 175.900 -0.218 0.000 1.002 50 Y CA -0.745 57.148 58.100 -0.344 0.000 1.068 50 Y CB 2.265 40.644 38.460 -0.134 0.000 1.203 50 Y HN 0.567 nan 8.280 nan 0.000 0.443 51 Y N 0.580 120.960 120.300 0.134 0.000 2.570 51 Y HA 0.797 5.348 4.550 0.002 0.000 0.345 51 Y C -0.094 175.863 175.900 0.096 0.000 1.014 51 Y CA -2.331 55.823 58.100 0.090 0.000 1.063 51 Y CB 1.444 39.934 38.460 0.050 0.000 1.272 51 Y HN 0.644 nan 8.280 nan 0.000 0.477 52 A N 1.230 124.202 122.820 0.254 0.000 2.301 52 A HA 0.417 4.739 4.320 0.002 0.000 0.298 52 A C -1.568 176.130 177.584 0.190 0.000 1.185 52 A CA -0.467 51.672 52.037 0.169 0.000 0.830 52 A CB -0.175 18.883 19.000 0.097 0.000 1.112 52 A HN 0.633 nan 8.150 nan 0.000 0.508 53 Y N 4.112 124.442 120.300 0.050 0.000 2.504 53 Y HA 0.499 5.050 4.550 0.002 0.000 0.351 53 Y C -0.468 175.430 175.900 -0.004 0.000 0.988 53 Y CA -1.049 57.061 58.100 0.017 0.000 1.239 53 Y CB -0.060 38.412 38.460 0.019 0.000 1.128 53 Y HN 0.495 nan 8.280 nan 0.000 0.525 54 I N 5.906 126.317 120.570 -0.266 0.000 2.353 54 I HA 0.135 4.306 4.170 0.002 0.000 0.293 54 I C -0.036 175.774 176.117 -0.512 0.000 0.992 54 I CA -0.861 60.240 61.300 -0.332 0.000 1.268 54 I CB 1.059 38.964 38.000 -0.158 0.000 1.387 54 I HN 0.577 nan 8.210 nan 0.000 0.478 55 N N 8.371 126.790 118.700 -0.469 0.000 2.406 55 N HA 0.112 4.853 4.740 0.002 0.000 0.265 55 N C -1.842 173.548 175.510 -0.199 0.000 1.203 55 N CA -1.293 51.534 53.050 -0.372 0.000 0.945 55 N CB 0.873 39.210 38.487 -0.250 0.000 1.165 55 N HN 0.259 nan 8.380 nan 0.000 0.485 56 P HA -0.153 nan 4.420 nan 0.000 0.217 56 P C 0.672 177.938 177.300 -0.056 0.000 1.148 56 P CA 1.153 64.201 63.100 -0.087 0.000 0.828 56 P CB 0.147 31.811 31.700 -0.061 0.000 0.783 57 A N -0.728 122.060 122.820 -0.053 0.000 1.972 57 A HA -0.164 4.157 4.320 0.002 0.000 0.219 57 A C 2.258 179.823 177.584 -0.032 0.000 1.169 57 A CA 1.933 53.951 52.037 -0.031 0.000 0.635 57 A CB -1.437 17.546 19.000 -0.027 0.000 0.810 57 A HN 0.140 nan 8.150 nan 0.000 0.446 58 S N -0.475 115.193 115.700 -0.052 0.000 2.447 58 S HA 0.030 4.502 4.470 0.002 0.000 0.233 58 S C 1.216 175.797 174.600 -0.032 0.000 1.006 58 S CA 0.903 59.076 58.200 -0.045 0.000 0.957 58 S CB -0.229 62.932 63.200 -0.065 0.000 0.773 58 S HN 0.520 nan 8.310 nan 0.000 0.507 59 L N 0.928 122.132 121.223 -0.032 0.000 2.700 59 L HA 0.305 4.647 4.340 0.002 0.000 0.234 59 L C 0.002 176.873 176.870 0.003 0.000 1.156 59 L CA -0.107 54.723 54.840 -0.017 0.000 0.946 59 L CB -0.606 41.438 42.059 -0.025 0.000 1.216 59 L HN 0.265 nan 8.230 nan 0.000 0.493 60 N N -0.299 118.404 118.700 0.005 0.000 2.741 60 N HA -0.204 4.538 4.740 0.002 0.000 0.251 60 N C -0.091 175.444 175.510 0.042 0.000 1.112 60 N CA 0.085 53.150 53.050 0.024 0.000 0.750 60 N CB -1.233 37.273 38.487 0.031 0.000 1.119 60 N HN 0.266 nan 8.380 nan 0.000 0.561 61 L N 0.715 121.954 121.223 0.027 0.000 2.395 61 L HA 0.085 4.427 4.340 0.002 0.000 0.268 61 L C 1.215 178.112 176.870 0.046 0.000 1.223 61 L CA 0.266 55.130 54.840 0.040 0.000 1.093 61 L CB 0.145 42.207 42.059 0.004 0.000 1.349 61 L HN 0.223 nan 8.230 nan 0.000 0.427 62 D N 0.818 121.267 120.400 0.081 0.000 2.389 62 D HA -0.082 4.559 4.640 0.002 0.000 0.206 62 D C -0.107 176.231 176.300 0.065 0.000 1.055 62 D CA 0.097 54.135 54.000 0.064 0.000 0.856 62 D CB 0.522 41.366 40.800 0.073 0.000 0.957 62 D HN 0.305 nan 8.370 nan 0.000 0.509 63 Y N 1.977 122.279 120.300 0.002 0.000 2.700 63 Y HA 0.249 4.800 4.550 0.002 0.000 0.333 63 Y C -0.281 175.579 175.900 -0.068 0.000 1.036 63 Y CA -0.643 57.434 58.100 -0.039 0.000 1.287 63 Y CB 0.136 38.600 38.460 0.006 0.000 1.132 63 Y HN -0.141 nan 8.280 nan 0.000 0.510 64 I N 6.663 127.116 120.570 -0.196 0.000 2.354 64 I HA 0.389 4.560 4.170 0.002 0.000 0.292 64 I C -0.270 175.715 176.117 -0.221 0.000 0.989 64 I CA -0.835 60.388 61.300 -0.129 0.000 1.188 64 I CB 0.929 38.890 38.000 -0.065 0.000 1.342 64 I HN 0.258 nan 8.210 nan 0.000 0.457 65 V N 4.924 124.731 119.914 -0.180 0.000 2.962 65 V HA 0.690 4.812 4.120 0.002 0.000 0.313 65 V C -0.644 175.367 176.094 -0.138 0.000 1.099 65 V CA -0.765 61.414 62.300 -0.202 0.000 0.971 65 V CB 2.873 34.528 31.823 -0.280 0.000 1.028 65 V HN 0.486 nan 8.190 nan 0.000 0.430 66 I N 2.073 122.592 120.570 -0.085 0.000 2.476 66 I HA 0.454 4.626 4.170 0.002 0.000 0.281 66 I C -0.350 175.783 176.117 0.026 0.000 1.040 66 I CA -0.123 61.149 61.300 -0.046 0.000 1.094 66 I CB 2.042 40.022 38.000 -0.033 0.000 1.219 66 I HN 0.727 nan 8.210 nan 0.000 0.450 67 T N 3.963 118.567 114.554 0.083 0.000 2.771 67 T HA 0.345 4.697 4.350 0.002 0.000 0.281 67 T C 0.051 174.869 174.700 0.196 0.000 0.982 67 T CA -0.431 61.784 62.100 0.192 0.000 0.978 67 T CB 1.433 70.529 68.868 0.381 0.000 0.930 67 T HN 0.396 nan 8.240 nan 0.000 0.447 68 S N 2.225 118.028 115.700 0.172 0.000 2.525 68 S HA 0.577 5.048 4.470 0.002 0.000 0.278 68 S C -0.170 174.547 174.600 0.195 0.000 1.234 68 S CA -0.738 57.563 58.200 0.169 0.000 1.058 68 S CB 0.952 64.224 63.200 0.120 0.000 0.983 68 S HN 0.492 nan 8.310 nan 0.000 0.495 69 V N 3.916 123.974 119.914 0.240 0.000 2.487 69 V HA 0.411 4.532 4.120 0.002 0.000 0.298 69 V C -0.269 175.981 176.094 0.260 0.000 1.028 69 V CA -0.840 61.606 62.300 0.244 0.000 0.860 69 V CB 1.710 33.707 31.823 0.290 0.000 0.991 69 V HN 0.726 nan 8.190 nan 0.000 0.427 70 K N 3.192 123.706 120.400 0.190 0.000 2.213 70 K HA 0.786 5.107 4.320 0.002 0.000 0.270 70 K C -0.113 176.591 176.600 0.174 0.000 1.002 70 K CA -0.248 56.146 56.287 0.179 0.000 0.868 70 K CB 2.071 34.633 32.500 0.105 0.000 1.093 70 K HN 0.836 nan 8.250 nan 0.000 0.454 71 A N 3.154 126.102 122.820 0.213 0.000 2.269 71 A HA 0.378 4.699 4.320 0.002 0.000 0.319 71 A C -0.576 177.040 177.584 0.054 0.000 1.110 71 A CA -0.676 51.424 52.037 0.105 0.000 0.847 71 A CB 0.566 19.555 19.000 -0.019 0.000 1.161 71 A HN 0.642 nan 8.150 nan 0.000 0.497 72 K N 1.226 121.623 120.400 -0.006 0.000 2.262 72 K HA 0.304 4.625 4.320 0.002 0.000 0.282 72 K C -1.409 175.179 176.600 -0.020 0.000 1.066 72 K CA -0.128 56.164 56.287 0.009 0.000 0.901 72 K CB 0.579 33.083 32.500 0.008 0.000 1.089 72 K HN 0.582 nan 8.250 nan 0.000 0.476 73 Y N 0.919 121.040 120.300 -0.298 0.000 2.480 73 Y HA 0.319 4.871 4.550 0.003 0.000 0.338 73 Y C 1.203 177.073 175.900 -0.051 0.000 1.220 73 Y CA 0.146 58.063 58.100 -0.305 0.000 1.430 73 Y CB 1.102 39.466 38.460 -0.160 0.000 1.311 73 Y HN 0.769 nan 8.280 nan 0.000 0.575 74 G N 1.643 110.574 108.800 0.219 0.000 2.466 74 G HA2 0.265 4.226 3.960 0.002 0.000 0.291 74 G HA3 0.265 4.226 3.960 0.002 0.000 0.291 74 G C -1.661 173.374 174.900 0.225 0.000 1.460 74 G CA -1.343 43.874 45.100 0.194 0.000 0.791 74 G HN 0.364 nan 8.290 nan 0.000 0.505 75 K N 0.804 121.291 120.400 0.145 0.000 2.491 75 K HA 0.026 4.347 4.320 0.002 0.000 0.279 75 K C 0.578 177.250 176.600 0.121 0.000 1.026 75 K CA 0.820 57.176 56.287 0.114 0.000 1.070 75 K CB -0.011 32.533 32.500 0.075 0.000 0.887 75 K HN 0.654 nan 8.250 nan 0.000 0.481 76 N N 1.498 120.269 118.700 0.117 0.000 2.708 76 N HA -0.285 4.457 4.740 0.002 0.000 0.249 76 N C 0.610 176.176 175.510 0.093 0.000 1.097 76 N CA 0.721 53.852 53.050 0.135 0.000 0.710 76 N CB -1.048 37.455 38.487 0.027 0.000 1.032 76 N HN 0.700 nan 8.380 nan 0.000 0.551 77 Y N -0.082 120.292 120.300 0.123 0.000 2.274 77 Y HA -0.208 4.344 4.550 0.003 0.000 0.290 77 Y C 2.530 178.488 175.900 0.097 0.000 1.145 77 Y CA 1.746 59.886 58.100 0.067 0.000 1.203 77 Y CB -0.645 37.836 38.460 0.036 0.000 0.984 77 Y HN 0.432 nan 8.280 nan 0.000 0.533 78 H N -0.468 117.962 119.070 -1.067 0.000 2.387 78 H HA -0.076 4.482 4.556 0.002 0.000 0.299 78 H C 2.021 177.167 175.328 -0.303 0.000 1.090 78 H CA 1.625 57.166 56.048 -0.844 0.000 1.332 78 H CB -1.273 27.430 29.762 -1.766 0.000 1.386 78 H HN 0.405 nan 8.280 nan 0.000 0.516 79 V N 1.238 120.718 119.914 -0.725 0.000 2.283 79 V HA -0.190 3.932 4.120 0.002 0.000 0.243 79 V C 2.768 178.718 176.094 -0.240 0.000 1.039 79 V CA 2.117 64.118 62.300 -0.498 0.000 1.016 79 V CB -0.561 30.973 31.823 -0.481 0.000 0.650 79 V HN 0.291 nan 8.190 nan 0.000 0.449 80 E N 0.203 120.306 120.200 -0.162 0.000 2.038 80 E HA -0.232 4.119 4.350 0.002 0.000 0.195 80 E C 1.953 178.490 176.600 -0.105 0.000 1.000 80 E CA 1.536 57.881 56.400 -0.093 0.000 0.803 80 E CB -0.491 29.192 29.700 -0.029 0.000 0.750 80 E HN 0.383 nan 8.360 nan 0.000 0.448 81 L N -0.139 121.033 121.223 -0.086 0.000 2.056 81 L HA 0.054 4.396 4.340 0.002 0.000 0.207 81 L C 2.139 178.744 176.870 -0.441 0.000 1.078 81 L CA 2.387 57.113 54.840 -0.190 0.000 0.749 81 L CB -1.110 40.912 42.059 -0.063 0.000 0.901 81 L HN 0.226 nan 8.230 nan 0.000 0.433 82 G N -0.492 108.009 108.800 -0.498 0.000 2.446 82 G HA2 -0.329 3.632 3.960 0.002 0.000 0.217 82 G HA3 -0.329 3.632 3.960 0.002 0.000 0.217 82 G C 1.428 176.181 174.900 -0.246 0.000 1.168 82 G CA 0.928 45.744 45.100 -0.474 0.000 0.771 82 G HN 0.477 nan 8.290 nan 0.000 0.551 83 N N 0.685 119.280 118.700 -0.175 0.000 2.188 83 N HA -0.038 4.703 4.740 0.002 0.000 0.184 83 N C 2.136 177.579 175.510 -0.110 0.000 1.018 83 N CA 0.891 53.870 53.050 -0.119 0.000 0.858 83 N CB -0.236 38.191 38.487 -0.101 0.000 0.989 83 N HN 0.395 nan 8.380 nan 0.000 0.426 84 K N 0.598 120.919 120.400 -0.131 0.000 2.097 84 K HA 0.036 4.357 4.320 0.002 0.000 0.205 84 K C 2.049 178.583 176.600 -0.111 0.000 1.050 84 K CA 0.617 56.838 56.287 -0.110 0.000 0.938 84 K CB -0.091 32.342 32.500 -0.112 0.000 0.718 84 K HN 0.121 nan 8.250 nan 0.000 0.442 85 L N 0.427 121.556 121.223 -0.157 0.000 2.056 85 L HA -0.126 4.215 4.340 0.002 0.000 0.207 85 L C 2.520 179.367 176.870 -0.039 0.000 1.078 85 L CA 0.960 55.731 54.840 -0.115 0.000 0.749 85 L CB -0.508 41.440 42.059 -0.187 0.000 0.901 85 L HN 0.177 nan 8.230 nan 0.000 0.433 86 A N -0.623 122.160 122.820 -0.063 0.000 2.070 86 A HA -0.208 4.114 4.320 0.002 0.000 0.220 86 A C 2.141 179.727 177.584 0.002 0.000 1.159 86 A CA 1.250 53.272 52.037 -0.026 0.000 0.656 86 A CB -0.345 18.630 19.000 -0.043 0.000 0.800 86 A HN 0.506 nan 8.150 nan 0.000 0.453 87 Q N -0.615 119.180 119.800 -0.008 0.000 2.432 87 Q HA 0.174 4.516 4.340 0.002 0.000 0.205 87 Q C -0.200 175.821 176.000 0.036 0.000 0.945 87 Q CA -0.035 55.772 55.803 0.006 0.000 0.924 87 Q CB -0.002 28.728 28.738 -0.013 0.000 1.016 87 Q HN 0.656 nan 8.270 nan 0.000 0.503 88 I N 3.007 123.614 120.570 0.062 0.000 2.533 88 I HA 0.067 4.239 4.170 0.002 0.000 0.284 88 I C -2.130 174.092 176.117 0.176 0.000 1.109 88 I CA -2.039 59.333 61.300 0.121 0.000 1.412 88 I CB 0.431 38.536 38.000 0.175 0.000 1.396 88 I HN -0.189 nan 8.210 nan 0.000 0.543 89 P HA 0.058 nan 4.420 nan 0.000 0.265 89 P C 0.804 178.274 177.300 0.283 0.000 1.193 89 P CA 0.625 63.836 63.100 0.185 0.000 0.765 89 P CB 0.714 32.515 31.700 0.168 0.000 0.823 90 G N 1.318 110.199 108.800 0.134 0.000 2.234 90 G HA2 -0.210 3.751 3.960 0.002 0.000 0.235 90 G HA3 -0.210 3.751 3.960 0.002 0.000 0.235 90 G C 0.026 174.891 174.900 -0.059 0.000 0.997 90 G CA -0.240 44.800 45.100 -0.100 0.000 0.623 90 G HN 0.534 nan 8.290 nan 0.000 0.514 91 V N 3.123 123.101 119.914 0.106 0.000 2.408 91 V HA 0.432 4.554 4.120 0.002 0.000 0.267 91 V C 1.309 177.460 176.094 0.095 0.000 1.047 91 V CA 0.413 62.751 62.300 0.064 0.000 0.937 91 V CB 0.493 32.404 31.823 0.147 0.000 0.999 91 V HN 0.556 nan 8.190 nan 0.000 0.472 92 W N 3.752 125.043 121.300 -0.015 0.000 2.940 92 W HA 0.502 5.166 4.660 0.006 0.000 0.297 92 W C 0.236 176.736 176.519 -0.031 0.000 1.149 92 W CA 0.253 57.582 57.345 -0.026 0.000 1.564 92 W CB 0.597 30.038 29.460 -0.031 0.000 1.010 92 W HN 0.611 nan 8.180 nan 0.000 0.578 93 G N 1.761 110.347 108.800 -0.358 0.000 2.687 93 G HA2 0.508 4.469 3.960 0.002 0.000 0.301 93 G HA3 0.508 4.469 3.960 0.002 0.000 0.301 93 G C -2.042 172.610 174.900 -0.413 0.000 1.416 93 G CA -0.397 44.438 45.100 -0.441 0.000 1.005 93 G HN -0.094 nan 8.290 nan 0.000 0.509 94 V N 2.481 122.086 119.914 -0.515 0.000 2.524 94 V HA 0.462 4.584 4.120 0.002 0.000 0.297 94 V C -1.453 174.466 176.094 -0.292 0.000 1.035 94 V CA -0.807 61.365 62.300 -0.214 0.000 0.867 94 V CB 1.153 32.934 31.823 -0.069 0.000 1.004 94 V HN 0.711 nan 8.190 nan 0.000 0.426 95 Y N 4.198 124.654 120.300 0.259 0.000 2.350 95 Y HA 0.589 5.140 4.550 0.002 0.000 0.338 95 Y C -0.416 175.622 175.900 0.231 0.000 0.961 95 Y CA -0.919 57.311 58.100 0.217 0.000 1.100 95 Y CB 1.923 40.443 38.460 0.099 0.000 1.179 95 Y HN 0.621 nan 8.280 nan 0.000 0.454 96 F N 5.604 125.581 119.950 0.045 0.000 2.421 96 F HA 0.590 5.119 4.527 0.004 0.000 0.358 96 F C -0.391 175.291 175.800 -0.198 0.000 1.115 96 F CA -1.282 56.461 58.000 -0.428 0.000 1.160 96 F CB 0.067 38.859 39.000 -0.347 0.000 1.123 96 F HN 0.250 nan 8.300 nan 0.000 0.508 97 V N 5.019 124.611 119.914 -0.537 0.000 3.046 97 V HA 0.627 4.748 4.120 0.002 0.000 0.316 97 V C -0.795 175.013 176.094 -0.476 0.000 1.104 97 V CA -1.266 60.785 62.300 -0.414 0.000 1.006 97 V CB 1.874 33.601 31.823 -0.160 0.000 1.058 97 V HN 0.661 nan 8.190 nan 0.000 0.440 98 L N 2.546 123.583 121.223 -0.310 0.000 2.325 98 L HA 0.915 5.256 4.340 0.002 0.000 0.279 98 L C 0.787 177.584 176.870 -0.123 0.000 1.054 98 L CA 0.552 55.259 54.840 -0.222 0.000 0.804 98 L CB 1.034 42.989 42.059 -0.173 0.000 1.200 98 L HN 1.339 nan 8.230 nan 0.000 0.436 99 G N 2.002 110.757 108.800 -0.074 0.000 2.315 99 G HA2 -0.136 3.825 3.960 0.002 0.000 0.296 99 G HA3 -0.136 3.825 3.960 0.002 0.000 0.296 99 G C -0.481 174.418 174.900 -0.001 0.000 1.289 99 G CA -0.584 44.495 45.100 -0.035 0.000 0.996 99 G HN 0.494 nan 8.290 nan 0.000 0.487 100 D N 0.944 121.348 120.400 0.008 0.000 2.378 100 D HA 0.095 4.736 4.640 0.002 0.000 0.222 100 D C 0.832 177.163 176.300 0.052 0.000 0.980 100 D CA 0.919 54.934 54.000 0.025 0.000 0.907 100 D CB 0.067 40.877 40.800 0.016 0.000 0.899 100 D HN 0.301 nan 8.370 nan 0.000 0.527 101 N N -0.330 118.405 118.700 0.058 0.000 2.405 101 N HA 0.154 4.895 4.740 0.002 0.000 0.285 101 N C 0.052 175.625 175.510 0.104 0.000 1.262 101 N CA -0.468 52.644 53.050 0.103 0.000 0.773 101 N CB 2.146 40.696 38.487 0.104 0.000 1.490 101 N HN -0.210 nan 8.380 nan 0.000 0.486 102 D N -0.243 120.271 120.400 0.189 0.000 2.422 102 D HA 0.191 4.832 4.640 0.002 0.000 0.218 102 D C -0.327 175.957 176.300 -0.028 0.000 1.047 102 D CA 0.857 54.947 54.000 0.150 0.000 0.885 102 D CB 1.029 42.077 40.800 0.414 0.000 1.035 102 D HN 0.280 nan 8.370 nan 0.000 0.502 103 F N 0.502 120.606 119.950 0.257 0.000 2.588 103 F HA 0.403 4.930 4.527 0.000 0.000 0.310 103 F C -0.457 175.456 175.800 0.188 0.000 1.082 103 F CA -1.044 57.106 58.000 0.250 0.000 0.929 103 F CB 2.393 41.539 39.000 0.243 0.000 1.254 103 F HN -0.348 nan 8.300 nan 0.000 0.455 104 I N 3.507 124.318 120.570 0.401 0.000 2.436 104 I HA 0.477 4.648 4.170 0.002 0.000 0.289 104 I C -0.825 175.480 176.117 0.313 0.000 1.010 104 I CA -0.823 60.648 61.300 0.285 0.000 1.098 104 I CB 1.578 39.687 38.000 0.182 0.000 1.266 104 I HN 0.177 nan 8.210 nan 0.000 0.434 105 V N 6.542 126.576 119.914 0.201 0.000 2.495 105 V HA 0.510 4.631 4.120 0.002 0.000 0.298 105 V C 0.042 176.087 176.094 -0.082 0.000 1.031 105 V CA -0.647 61.712 62.300 0.098 0.000 0.871 105 V CB 2.096 34.047 31.823 0.214 0.000 0.988 105 V HN 0.533 nan 8.190 nan 0.000 0.432 106 M N 4.301 123.693 119.600 -0.347 0.000 2.205 106 M HA 0.821 5.303 4.480 0.002 0.000 0.344 106 M C -0.156 175.700 176.300 -0.741 0.000 1.085 106 M CA -0.247 54.642 55.300 -0.685 0.000 1.001 106 M CB 1.285 32.986 32.600 -1.499 0.000 1.626 106 M HN 0.779 nan 8.290 nan 0.000 0.442 107 A N 3.983 126.543 122.820 -0.434 0.000 2.566 107 A HA 0.959 5.281 4.320 0.002 0.000 0.292 107 A C -0.965 176.503 177.584 -0.193 0.000 1.112 107 A CA -0.892 50.964 52.037 -0.301 0.000 0.707 107 A CB 2.199 21.025 19.000 -0.290 0.000 1.302 107 A HN 0.822 nan 8.150 nan 0.000 0.409 108 R N -0.167 120.109 120.500 -0.374 0.000 2.621 108 R HA 0.651 4.992 4.340 0.002 0.000 0.284 108 R C -2.010 173.837 176.300 -0.754 0.000 0.998 108 R CA -0.438 55.479 56.100 -0.304 0.000 0.895 108 R CB 1.888 32.151 30.300 -0.062 0.000 1.195 108 R HN 0.698 nan 8.270 nan 0.000 0.450 109 Y N -0.008 120.374 120.300 0.137 0.000 2.644 109 Y HA 0.306 4.856 4.550 0.001 0.000 0.338 109 Y C 0.907 176.889 175.900 0.137 0.000 1.119 109 Y CA -1.115 57.072 58.100 0.146 0.000 1.060 109 Y CB 1.726 40.302 38.460 0.192 0.000 1.294 109 Y HN 0.335 nan 8.280 nan 0.000 0.472 110 K N -0.122 120.436 120.400 0.263 0.000 2.137 110 K HA 0.094 4.415 4.320 0.002 0.000 0.202 110 K C 0.165 176.865 176.600 0.167 0.000 1.052 110 K CA 1.438 57.826 56.287 0.169 0.000 0.961 110 K CB 0.227 32.796 32.500 0.116 0.000 0.741 110 K HN 0.787 nan 8.250 nan 0.000 0.452 111 T N -3.480 111.150 114.554 0.127 0.000 2.812 111 T HA 0.266 4.617 4.350 0.002 0.000 0.294 111 T C 0.513 175.014 174.700 -0.333 0.000 1.159 111 T CA -1.013 61.080 62.100 -0.012 0.000 1.008 111 T CB 2.269 71.131 68.868 -0.009 0.000 1.289 111 T HN -0.018 nan 8.240 nan 0.000 0.514 112 R N 0.294 120.449 120.500 -0.576 0.000 2.091 112 R HA -0.131 4.211 4.340 0.002 0.000 0.238 112 R C 1.646 177.789 176.300 -0.261 0.000 1.136 112 R CA 2.093 57.730 56.100 -0.772 0.000 0.959 112 R CB -0.397 29.683 30.300 -0.366 0.000 0.856 112 R HN 0.735 nan 8.270 nan 0.000 0.437 113 E N 0.463 120.572 120.200 -0.152 0.000 2.077 113 E HA -0.197 4.155 4.350 0.002 0.000 0.193 113 E C 1.745 178.285 176.600 -0.101 0.000 0.989 113 E CA 1.513 57.857 56.400 -0.094 0.000 0.800 113 E CB -0.150 29.516 29.700 -0.057 0.000 0.746 113 E HN 0.481 nan 8.360 nan 0.000 0.452 114 E N -0.431 119.723 120.200 -0.076 0.000 2.077 114 E HA -0.196 4.156 4.350 0.002 0.000 0.193 114 E C 1.842 178.308 176.600 -0.223 0.000 0.989 114 E CA 0.850 57.213 56.400 -0.062 0.000 0.800 114 E CB -0.173 29.567 29.700 0.067 0.000 0.746 114 E HN 0.299 nan 8.360 nan 0.000 0.452 115 F N 1.222 120.916 119.950 -0.426 0.000 2.134 115 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 115 F C 2.223 177.824 175.800 -0.331 0.000 1.097 115 F CA 1.874 59.502 58.000 -0.620 0.000 1.264 115 F CB -0.357 38.438 39.000 -0.341 0.000 1.001 115 F HN 0.023 nan 8.300 nan 0.000 0.479 116 M N -0.013 119.328 119.600 -0.432 0.000 2.099 116 M HA -0.164 4.317 4.480 0.002 0.000 0.262 116 M C 2.026 178.132 176.300 -0.323 0.000 1.067 116 M CA 1.796 56.834 55.300 -0.436 0.000 1.124 116 M CB -0.258 32.212 32.600 -0.216 0.000 1.353 116 M HN 0.050 nan 8.290 nan 0.000 0.410 117 E N 0.775 120.837 120.200 -0.231 0.000 2.046 117 E HA -0.143 4.208 4.350 0.002 0.000 0.190 117 E C 1.912 178.413 176.600 -0.163 0.000 0.982 117 E CA 1.352 57.653 56.400 -0.165 0.000 0.800 117 E CB -0.358 29.279 29.700 -0.106 0.000 0.756 117 E HN 0.586 nan 8.360 nan 0.000 0.449 118 K N -0.814 119.471 120.400 -0.192 0.000 2.186 118 K HA 0.010 4.332 4.320 0.002 0.000 0.202 118 K C 1.853 178.406 176.600 -0.079 0.000 1.052 118 K CA 0.653 56.873 56.287 -0.111 0.000 0.965 118 K CB 0.111 32.587 32.500 -0.040 0.000 0.746 118 K HN 0.019 nan 8.250 nan 0.000 0.457 119 F N 0.726 120.429 119.950 -0.412 0.000 2.485 119 F HA 0.144 4.671 4.527 -0.001 0.000 0.274 119 F C 1.712 177.318 175.800 -0.323 0.000 0.963 119 F CA 0.188 58.006 58.000 -0.304 0.000 1.169 119 F CB -0.194 38.626 39.000 -0.299 0.000 1.145 119 F HN -0.247 nan 8.300 nan 0.000 0.682 120 L N 0.509 121.464 121.223 -0.446 0.000 2.012 120 L HA -0.234 4.107 4.340 0.002 0.000 0.210 120 L C 2.154 178.825 176.870 -0.332 0.000 1.073 120 L CA 2.001 56.579 54.840 -0.436 0.000 0.748 120 L CB -0.837 40.960 42.059 -0.437 0.000 0.891 120 L HN 0.268 nan 8.230 nan 0.000 0.431 121 E N -0.565 119.472 120.200 -0.272 0.000 2.268 121 E HA -0.152 4.199 4.350 0.002 0.000 0.195 121 E C 2.337 178.826 176.600 -0.185 0.000 0.995 121 E CA 0.508 56.791 56.400 -0.194 0.000 0.836 121 E CB 0.109 29.717 29.700 -0.153 0.000 0.763 121 E HN 0.397 nan 8.360 nan 0.000 0.491 122 R N 0.040 120.405 120.500 -0.225 0.000 2.066 122 R HA -0.012 4.329 4.340 0.002 0.000 0.224 122 R C 2.399 178.556 176.300 -0.238 0.000 1.122 122 R CA 0.688 56.670 56.100 -0.197 0.000 0.974 122 R CB -0.140 30.057 30.300 -0.172 0.000 0.871 122 R HN 0.039 nan 8.270 nan 0.000 0.435 123 V N 2.864 122.555 119.914 -0.372 0.000 2.407 123 V HA -0.285 3.836 4.120 0.002 0.000 0.248 123 V C 2.500 178.460 176.094 -0.223 0.000 1.055 123 V CA 2.045 64.128 62.300 -0.362 0.000 1.049 123 V CB -0.532 30.945 31.823 -0.577 0.000 0.662 123 V HN 0.449 nan 8.190 nan 0.000 0.455 124 M N 0.962 120.442 119.600 -0.199 0.000 2.446 124 M HA -0.078 4.404 4.480 0.002 0.000 0.263 124 M C 1.868 178.108 176.300 -0.100 0.000 1.066 124 M CA 2.195 57.418 55.300 -0.128 0.000 1.087 124 M CB -0.692 31.840 32.600 -0.113 0.000 1.406 124 M HN 0.393 nan 8.290 nan 0.000 0.459 125 S N 0.246 115.880 115.700 -0.108 0.000 2.535 125 S HA 0.315 4.787 4.470 0.002 0.000 0.214 125 S C 0.679 175.235 174.600 -0.074 0.000 0.980 125 S CA -0.617 57.534 58.200 -0.082 0.000 0.907 125 S CB -0.579 62.573 63.200 -0.079 0.000 0.790 125 S HN 0.517 nan 8.310 nan 0.000 0.510 126 I N 4.158 124.675 120.570 -0.088 0.000 2.436 126 I HA 0.162 4.333 4.170 0.002 0.000 0.289 126 I C -1.035 175.052 176.117 -0.050 0.000 1.083 126 I CA -1.907 59.349 61.300 -0.074 0.000 1.372 126 I CB 1.121 39.063 38.000 -0.096 0.000 1.408 126 I HN 0.104 nan 8.210 nan 0.000 0.516 127 P HA -0.181 nan 4.420 nan 0.000 0.219 127 P C 0.812 178.110 177.300 -0.004 0.000 1.146 127 P CA 1.358 64.448 63.100 -0.018 0.000 0.808 127 P CB 0.293 31.985 31.700 -0.013 0.000 0.779 128 E N -0.564 119.637 120.200 0.002 0.000 2.511 128 E HA 0.035 4.386 4.350 0.002 0.000 0.196 128 E C 0.365 176.982 176.600 0.028 0.000 1.066 128 E CA 0.097 56.515 56.400 0.030 0.000 0.871 128 E CB -0.340 29.400 29.700 0.066 0.000 0.863 128 E HN 0.111 nan 8.360 nan 0.000 0.520 129 V N 1.567 121.484 119.914 0.004 0.000 2.432 129 V HA 0.045 4.166 4.120 0.002 0.000 0.275 129 V C 1.174 177.275 176.094 0.011 0.000 1.043 129 V CA -0.147 62.160 62.300 0.011 0.000 0.925 129 V CB 1.534 33.343 31.823 -0.023 0.000 0.985 129 V HN 0.060 nan 8.190 nan 0.000 0.466 130 E N 5.119 125.336 120.200 0.028 0.000 2.057 130 E HA 0.077 4.429 4.350 0.002 0.000 0.190 130 E C 0.704 177.313 176.600 0.016 0.000 0.969 130 E CA 0.974 57.383 56.400 0.016 0.000 0.812 130 E CB 0.343 30.054 29.700 0.017 0.000 0.777 130 E HN 0.804 nan 8.360 nan 0.000 0.455 131 R N -2.327 118.193 120.500 0.034 0.000 2.774 131 R HA 0.489 4.830 4.340 0.002 0.000 0.279 131 R C -1.304 175.032 176.300 0.061 0.000 1.022 131 R CA -0.340 55.781 56.100 0.033 0.000 0.855 131 R CB 0.626 30.943 30.300 0.029 0.000 1.279 131 R HN 0.075 nan 8.270 nan 0.000 0.485 132 T N -2.172 112.422 114.554 0.067 0.000 2.883 132 T HA 0.659 5.010 4.350 0.002 0.000 0.296 132 T C -0.974 173.794 174.700 0.113 0.000 1.117 132 T CA -0.849 61.314 62.100 0.105 0.000 1.006 132 T CB 1.943 70.884 68.868 0.121 0.000 1.191 132 T HN 0.598 nan 8.240 nan 0.000 0.508 133 S N 0.526 116.307 115.700 0.135 0.000 2.733 133 S HA 0.574 5.045 4.470 0.002 0.000 0.294 133 S C -0.846 173.845 174.600 0.151 0.000 1.149 133 S CA -0.514 57.760 58.200 0.125 0.000 1.034 133 S CB 0.900 64.155 63.200 0.091 0.000 1.015 133 S HN 0.865 nan 8.310 nan 0.000 0.486 134 T N 5.398 120.059 114.554 0.179 0.000 2.767 134 T HA 0.435 4.787 4.350 0.002 0.000 0.288 134 T C -0.779 173.979 174.700 0.096 0.000 0.963 134 T CA -0.633 61.580 62.100 0.187 0.000 1.019 134 T CB 1.118 70.183 68.868 0.329 0.000 0.923 134 T HN 0.525 nan 8.240 nan 0.000 0.468 135 Q N 2.750 122.576 119.800 0.043 0.000 2.347 135 Q HA 0.402 4.743 4.340 0.002 0.000 0.262 135 Q C -0.449 175.509 176.000 -0.070 0.000 0.980 135 Q CA -0.501 55.298 55.803 -0.006 0.000 0.867 135 Q CB 1.549 30.284 28.738 -0.004 0.000 1.242 135 Q HN 0.429 nan 8.270 nan 0.000 0.453 136 V N 2.841 122.689 119.914 -0.109 0.000 2.555 136 V HA 0.139 4.260 4.120 0.002 0.000 0.286 136 V C 0.361 176.350 176.094 -0.175 0.000 1.044 136 V CA -0.517 61.651 62.300 -0.219 0.000 1.026 136 V CB 1.367 33.026 31.823 -0.272 0.000 0.981 136 V HN 0.463 nan 8.190 nan 0.000 0.480 137 V N 6.519 126.317 119.914 -0.194 0.000 2.408 137 V HA 0.088 4.209 4.120 0.002 0.000 0.267 137 V C 0.982 176.994 176.094 -0.136 0.000 1.047 137 V CA 0.070 62.294 62.300 -0.126 0.000 0.937 137 V CB 1.235 33.005 31.823 -0.088 0.000 0.999 137 V HN 0.765 nan 8.190 nan 0.000 0.472 138 V N 4.014 123.869 119.914 -0.098 0.000 2.535 138 V HA 0.082 4.203 4.120 0.002 0.000 0.246 138 V C 0.795 176.853 176.094 -0.060 0.000 1.045 138 V CA 1.271 63.521 62.300 -0.083 0.000 1.058 138 V CB -0.288 31.499 31.823 -0.060 0.000 0.689 138 V HN 0.859 nan 8.190 nan 0.000 0.461 139 K N -0.108 120.264 120.400 -0.046 0.000 2.561 139 K HA 0.425 4.747 4.320 0.002 0.000 0.254 139 K C -1.659 174.930 176.600 -0.019 0.000 0.942 139 K CA -0.640 55.630 56.287 -0.029 0.000 0.818 139 K CB 2.006 34.492 32.500 -0.023 0.000 1.306 139 K HN 0.097 nan 8.250 nan 0.000 0.435 140 I N 6.514 127.080 120.570 -0.008 0.000 2.301 140 I HA 0.086 4.258 4.170 0.002 0.000 0.292 140 I C 1.164 177.284 176.117 0.004 0.000 1.046 140 I CA -0.586 60.718 61.300 0.006 0.000 1.282 140 I CB 0.848 38.861 38.000 0.022 0.000 1.409 140 I HN 0.648 nan 8.210 nan 0.000 0.484 141 I N 4.633 125.202 120.570 -0.001 0.000 2.480 141 I HA 0.034 4.205 4.170 0.002 0.000 0.251 141 I C 0.941 177.055 176.117 -0.005 0.000 1.124 141 I CA 1.244 62.541 61.300 -0.006 0.000 1.444 141 I CB -0.628 37.365 38.000 -0.013 0.000 1.098 141 I HN 0.566 nan 8.210 nan 0.000 0.428 142 K N 0.811 121.209 120.400 -0.003 0.000 2.557 142 K HA 0.301 4.623 4.320 0.002 0.000 0.257 142 K C -1.083 175.517 176.600 0.000 0.000 0.933 142 K CA -0.368 55.913 56.287 -0.009 0.000 0.820 142 K CB 2.128 34.613 32.500 -0.026 0.000 1.330 142 K HN -0.034 nan 8.250 nan 0.000 0.432 143 E N 2.646 122.840 120.200 -0.009 0.000 2.874 143 E HA 0.209 4.560 4.350 0.002 0.000 0.320 143 E C -1.647 174.904 176.600 -0.081 0.000 1.141 143 E CA -0.209 56.183 56.400 -0.013 0.000 0.774 143 E CB 1.060 30.771 29.700 0.017 0.000 1.542 143 E HN 0.456 nan 8.360 nan 0.000 0.380 144 S N 4.462 120.108 115.700 -0.089 0.000 2.139 144 S HA 0.216 4.688 4.470 0.002 0.000 0.183 144 S C -1.670 172.876 174.600 -0.089 0.000 1.473 144 S CA -0.785 57.330 58.200 -0.141 0.000 1.263 144 S CB 0.958 64.083 63.200 -0.125 0.000 1.170 144 S HN 0.509 nan 8.310 nan 0.000 0.430 145 P HA -0.114 nan 4.420 nan 0.000 0.228 145 P C 1.028 178.328 177.300 -0.002 0.000 1.151 145 P CA 0.854 63.947 63.100 -0.012 0.000 0.770 145 P CB -0.005 31.692 31.700 -0.005 0.000 0.786 146 N N 0.218 118.893 118.700 -0.043 0.000 2.396 146 N HA -0.071 4.671 4.740 0.002 0.000 0.180 146 N C 0.632 176.150 175.510 0.014 0.000 1.028 146 N CA 0.562 53.603 53.050 -0.016 0.000 0.893 146 N CB -0.569 37.888 38.487 -0.050 0.000 0.967 146 N HN 0.109 nan 8.380 nan 0.000 0.440 147 I N 3.203 123.781 120.570 0.012 0.000 2.329 147 I HA -0.008 4.163 4.170 0.002 0.000 0.295 147 I C 1.433 177.616 176.117 0.109 0.000 1.109 147 I CA -0.148 61.183 61.300 0.052 0.000 1.297 147 I CB 0.692 38.708 38.000 0.026 0.000 1.433 147 I HN -0.033 nan 8.210 nan 0.000 0.509 148 V N 4.943 124.926 119.914 0.116 0.000 3.565 148 V HA 0.331 4.452 4.120 0.002 0.000 0.260 148 V C 0.760 176.940 176.094 0.144 0.000 1.231 148 V CA 0.429 62.818 62.300 0.148 0.000 1.100 148 V CB 0.040 31.909 31.823 0.076 0.000 0.807 148 V HN 0.436 nan 8.190 nan 0.000 0.454 149 I N 2.297 122.918 120.570 0.085 0.000 2.390 149 I HA 0.457 4.628 4.170 0.002 0.000 0.283 149 I C -0.143 176.006 176.117 0.053 0.000 1.016 149 I CA -0.650 60.608 61.300 -0.069 0.000 1.151 149 I CB 0.964 38.925 38.000 -0.065 0.000 1.293 149 I HN 0.161 nan 8.210 nan 0.000 0.458 150 F N 0.000 119.937 119.950 -0.022 0.000 2.286 150 F HA 0.000 4.529 4.527 0.004 0.000 0.279 150 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 150 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 150 F HN 0.000 nan 8.300 nan 0.000 0.574