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 1yb0_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEIRKKLVVP SKYGTKCPYT MKPKYITVHN TYNDAPAENE VNYMITNNNE DATA SEQUENCE VSFHVAVDDK QAIQGIPWER NAWACGDGNG PGNRESISVE ICYSKSGGDR DATA SEQUENCE YYKAENNAVD VVRQLMSMYN IPIENVRTHQ SWSGKYCPHR MLAEGRWGAF DATA SEQUENCE IQKVKSG 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 E N 1.530 121.763 120.200 0.054 0.000 2.290 2 E HA 0.481 4.831 4.350 0.000 0.000 0.277 2 E C -1.321 175.335 176.600 0.094 0.000 1.035 2 E CA -0.455 55.986 56.400 0.067 0.000 0.873 2 E CB 0.842 30.575 29.700 0.056 0.000 1.029 2 E HN 0.575 nan 8.360 nan 0.000 0.419 3 I N 5.887 126.534 120.570 0.128 0.000 2.291 3 I HA 0.204 4.374 4.170 0.000 0.000 0.292 3 I C 0.791 176.996 176.117 0.147 0.000 1.064 3 I CA -0.405 61.001 61.300 0.176 0.000 1.269 3 I CB 0.628 38.808 38.000 0.301 0.000 1.418 3 I HN 0.456 nan 8.210 nan 0.000 0.485 4 R N 5.257 125.822 120.500 0.109 0.000 2.863 4 R HA 0.286 4.626 4.340 0.000 0.000 0.273 4 R C -0.333 175.999 176.300 0.052 0.000 1.057 4 R CA -0.195 55.949 56.100 0.073 0.000 1.191 4 R CB 0.537 30.872 30.300 0.059 0.000 1.104 4 R HN 0.471 nan 8.270 nan 0.000 0.519 5 K N 1.298 121.711 120.400 0.022 0.000 2.502 5 K HA 0.183 4.503 4.320 0.000 0.000 0.254 5 K C -0.499 176.085 176.600 -0.028 0.000 0.947 5 K CA -0.392 55.882 56.287 -0.021 0.000 0.834 5 K CB 1.758 34.245 32.500 -0.021 0.000 1.112 5 K HN 0.308 nan 8.250 nan 0.000 0.427 6 K N 4.824 125.193 120.400 -0.050 0.000 3.309 6 K HA 0.246 4.566 4.320 0.000 0.000 0.187 6 K C -0.512 176.041 176.600 -0.078 0.000 1.085 6 K CA -0.217 56.043 56.287 -0.045 0.000 0.867 6 K CB 0.281 32.767 32.500 -0.023 0.000 0.846 6 K HN 0.517 nan 8.250 nan 0.000 0.522 7 L N 0.689 121.859 121.223 -0.089 0.000 2.492 7 L HA 0.111 4.451 4.340 0.000 0.000 0.280 7 L C 0.831 177.667 176.870 -0.057 0.000 1.240 7 L CA -0.384 54.395 54.840 -0.101 0.000 0.831 7 L CB 0.354 42.367 42.059 -0.077 0.000 1.100 7 L HN -0.006 nan 8.230 nan 0.000 0.505 8 V N 2.913 122.801 119.914 -0.044 0.000 2.834 8 V HA 0.207 4.327 4.120 0.000 0.000 0.301 8 V C 0.353 176.500 176.094 0.088 0.000 1.066 8 V CA -0.694 61.605 62.300 -0.003 0.000 1.052 8 V CB 1.929 33.734 31.823 -0.030 0.000 1.021 8 V HN 0.511 nan 8.190 nan 0.000 0.480 9 V N 4.096 124.014 119.914 0.007 0.000 2.763 9 V HA 0.241 4.361 4.120 0.000 0.000 0.306 9 V C -1.531 174.443 176.094 -0.200 0.000 1.059 9 V CA -0.662 61.596 62.300 -0.071 0.000 1.138 9 V CB 0.029 31.802 31.823 -0.082 0.000 0.940 9 V HN 0.846 nan 8.190 nan 0.000 0.489 10 P HA -0.154 nan 4.420 nan 0.000 0.217 10 P C 1.880 178.829 177.300 -0.585 0.000 1.148 10 P CA 2.102 64.570 63.100 -1.053 0.000 0.834 10 P CB -0.027 31.280 31.700 -0.655 0.000 0.783 11 S N -0.680 114.852 115.700 -0.279 0.000 2.423 11 S HA -0.089 4.381 4.470 0.000 0.000 0.231 11 S C 1.432 175.990 174.600 -0.070 0.000 1.014 11 S CA 0.946 59.058 58.200 -0.147 0.000 0.965 11 S CB -0.784 62.354 63.200 -0.104 0.000 0.785 11 S HN 0.231 nan 8.310 nan 0.000 0.495 12 K N 0.129 120.513 120.400 -0.028 0.000 2.469 12 K HA 0.273 4.593 4.320 0.000 0.000 0.201 12 K C 0.539 177.235 176.600 0.160 0.000 1.028 12 K CA -0.144 56.168 56.287 0.041 0.000 1.170 12 K CB -0.101 32.406 32.500 0.012 0.000 0.874 12 K HN 0.528 nan 8.250 nan 0.000 0.507 13 Y N -0.130 120.119 120.300 -0.084 0.000 2.286 13 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 13 Y C 2.501 178.347 175.900 -0.090 0.000 1.124 13 Y CA 0.235 58.276 58.100 -0.098 0.000 1.178 13 Y CB 0.176 38.576 38.460 -0.100 0.000 1.010 13 Y HN 0.263 nan 8.280 nan 0.000 0.536 14 G N -0.628 108.226 108.800 0.091 0.000 2.535 14 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 14 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 14 G C 1.471 176.402 174.900 0.051 0.000 1.122 14 G CA 1.693 46.804 45.100 0.020 0.000 0.769 14 G HN 0.473 nan 8.290 nan 0.000 0.549 15 T N -3.824 110.774 114.554 0.074 0.000 2.989 15 T HA 0.235 4.585 4.350 0.000 0.000 0.250 15 T C 1.963 176.770 174.700 0.179 0.000 0.981 15 T CA 0.088 62.258 62.100 0.116 0.000 0.980 15 T CB 0.222 69.119 68.868 0.047 0.000 1.133 15 T HN 0.013 nan 8.240 nan 0.000 0.489 16 K N 1.198 121.625 120.400 0.045 0.000 2.284 16 K HA 0.275 4.595 4.320 0.000 0.000 0.198 16 K C 0.666 177.109 176.600 -0.260 0.000 1.048 16 K CA 0.665 56.910 56.287 -0.072 0.000 0.987 16 K CB 0.340 32.760 32.500 -0.134 0.000 0.800 16 K HN 0.671 nan 8.250 nan 0.000 0.486 17 C N -0.488 118.649 119.300 -0.271 0.000 2.818 17 C HA 0.242 4.702 4.460 0.000 0.000 0.319 17 C C -2.210 172.591 174.990 -0.315 0.000 0.841 17 C CA -1.245 57.521 59.018 -0.420 0.000 1.039 17 C CB 0.593 28.000 27.740 -0.555 0.000 1.580 17 C HN 0.048 nan 8.230 nan 0.000 0.663 18 P HA 0.067 nan 4.420 nan 0.000 0.245 18 P C -0.400 176.571 177.300 -0.549 0.000 1.212 18 P CA 0.958 63.850 63.100 -0.347 0.000 0.774 18 P CB 0.240 31.713 31.700 -0.379 0.000 0.999 19 Y N -0.068 120.168 120.300 -0.107 0.000 2.462 19 Y HA 0.297 4.847 4.550 0.000 0.000 0.346 19 Y C 1.229 177.058 175.900 -0.117 0.000 0.976 19 Y CA -0.819 57.228 58.100 -0.088 0.000 1.044 19 Y CB 1.131 39.537 38.460 -0.089 0.000 1.230 19 Y HN -0.268 nan 8.280 nan 0.000 0.455 20 T N 0.371 114.983 114.554 0.096 0.000 2.813 20 T HA 0.542 4.892 4.350 0.000 0.000 0.297 20 T C -0.230 174.474 174.700 0.006 0.000 1.036 20 T CA -0.656 61.458 62.100 0.024 0.000 1.044 20 T CB 1.076 69.965 68.868 0.035 0.000 0.993 20 T HN 0.733 nan 8.240 nan 0.000 0.535 21 M N 0.551 120.132 119.600 -0.032 0.000 2.413 21 M HA 0.412 4.892 4.480 0.000 0.000 0.287 21 M C -1.854 174.388 176.300 -0.096 0.000 1.186 21 M CA -0.707 54.554 55.300 -0.065 0.000 0.927 21 M CB 2.108 34.657 32.600 -0.085 0.000 1.715 21 M HN 0.617 nan 8.290 nan 0.000 0.478 22 K N 4.409 124.751 120.400 -0.097 0.000 2.354 22 K HA 0.420 4.740 4.320 0.000 0.000 0.257 22 K C -2.605 173.894 176.600 -0.168 0.000 1.062 22 K CA -1.618 54.602 56.287 -0.112 0.000 0.971 22 K CB 0.699 33.166 32.500 -0.056 0.000 1.305 22 K HN 0.377 nan 8.250 nan 0.000 0.449 23 P HA -0.124 nan 4.420 nan 0.000 0.255 23 P C 0.101 177.280 177.300 -0.202 0.000 1.161 23 P CA 0.604 63.522 63.100 -0.303 0.000 0.768 23 P CB 0.457 31.797 31.700 -0.600 0.000 0.746 24 K N 2.167 122.434 120.400 -0.222 0.000 2.474 24 K HA 0.110 4.430 4.320 0.000 0.000 0.204 24 K C -0.416 175.835 176.600 -0.582 0.000 1.220 24 K CA 0.128 56.157 56.287 -0.429 0.000 0.966 24 K CB 0.533 32.676 32.500 -0.595 0.000 1.049 24 K HN 0.324 nan 8.250 nan 0.000 0.554 25 Y N -0.249 120.097 120.300 0.076 0.000 2.609 25 Y HA 0.481 5.031 4.550 0.000 0.000 0.342 25 Y C -0.608 175.380 175.900 0.146 0.000 1.058 25 Y CA -1.099 57.104 58.100 0.172 0.000 1.055 25 Y CB 1.559 40.237 38.460 0.363 0.000 1.292 25 Y HN -0.231 nan 8.280 nan 0.000 0.476 26 I N 1.433 122.226 120.570 0.373 0.000 2.447 26 I HA 0.395 4.566 4.170 0.000 0.000 0.287 26 I C -0.955 175.380 176.117 0.363 0.000 1.023 26 I CA -0.501 60.971 61.300 0.286 0.000 1.083 26 I CB 2.056 40.180 38.000 0.207 0.000 1.245 26 I HN 0.578 nan 8.210 nan 0.000 0.434 27 T N 5.546 120.319 114.554 0.365 0.000 2.758 27 T HA 0.428 4.778 4.350 0.000 0.000 0.285 27 T C -0.126 174.727 174.700 0.256 0.000 0.981 27 T CA -0.484 61.812 62.100 0.325 0.000 0.965 27 T CB 1.576 70.671 68.868 0.379 0.000 0.927 27 T HN 0.144 nan 8.240 nan 0.000 0.448 28 V N 5.573 125.583 119.914 0.161 0.000 2.407 28 V HA 0.386 4.506 4.120 0.000 0.000 0.278 28 V C 0.163 176.229 176.094 -0.046 0.000 1.037 28 V CA -0.637 61.758 62.300 0.158 0.000 0.900 28 V CB 0.479 32.434 31.823 0.222 0.000 0.983 28 V HN 0.865 nan 8.190 nan 0.000 0.459 29 H N 3.057 122.172 119.070 0.075 0.000 2.864 29 H HA 0.517 5.073 4.556 0.000 0.000 0.354 29 H C -0.866 174.480 175.328 0.030 0.000 1.208 29 H CA -0.901 55.187 56.048 0.067 0.000 1.191 29 H CB 2.379 32.198 29.762 0.095 0.000 1.889 29 H HN 0.562 nan 8.280 nan 0.000 0.574 30 N N -0.035 118.788 118.700 0.205 0.000 2.296 30 N HA 0.061 4.801 4.740 0.000 0.000 0.294 30 N C 0.714 176.354 175.510 0.217 0.000 1.033 30 N CA -0.142 53.002 53.050 0.157 0.000 0.839 30 N CB 2.214 40.718 38.487 0.028 0.000 1.395 30 N HN 0.607 nan 8.380 nan 0.000 0.479 31 T N -0.037 114.603 114.554 0.143 0.000 3.007 31 T HA -0.202 4.148 4.350 0.000 0.000 0.270 31 T C 0.857 175.690 174.700 0.222 0.000 1.107 31 T CA 0.652 62.812 62.100 0.099 0.000 1.118 31 T CB -0.358 68.499 68.868 -0.018 0.000 0.889 31 T HN 0.692 nan 8.240 nan 0.000 0.506 32 Y N 2.040 122.444 120.300 0.173 0.000 3.305 32 Y HA -0.242 4.308 4.550 0.000 0.000 0.212 32 Y C -0.135 175.770 175.900 0.008 0.000 1.248 32 Y CA 0.368 58.504 58.100 0.060 0.000 1.359 32 Y CB -2.021 36.359 38.460 -0.133 0.000 1.407 32 Y HN 0.662 nan 8.280 nan 0.000 0.572 33 N N -0.002 118.673 118.700 -0.042 0.000 3.020 33 N HA 0.393 5.133 4.740 0.000 0.000 0.248 33 N C -1.337 174.166 175.510 -0.012 0.000 1.480 33 N CA -0.158 52.825 53.050 -0.111 0.000 0.874 33 N CB 1.068 39.504 38.487 -0.085 0.000 1.433 33 N HN 0.069 nan 8.380 nan 0.000 0.530 34 D N 0.069 120.480 120.400 0.018 0.000 2.788 34 D HA 0.381 5.021 4.640 0.000 0.000 0.289 34 D C -0.814 175.615 176.300 0.214 0.000 1.340 34 D CA -0.021 54.102 54.000 0.204 0.000 0.831 34 D CB 0.497 41.392 40.800 0.158 0.000 1.103 34 D HN 0.531 nan 8.370 nan 0.000 0.476 35 A N 1.752 124.560 122.820 -0.019 0.000 2.325 35 A HA 0.672 4.992 4.320 0.000 0.000 0.333 35 A C -2.435 174.966 177.584 -0.305 0.000 1.155 35 A CA -1.335 50.671 52.037 -0.052 0.000 0.814 35 A CB 1.235 20.201 19.000 -0.056 0.000 1.206 35 A HN -0.094 nan 8.150 nan 0.000 0.482 36 P HA 0.185 nan 4.420 nan 0.000 0.274 36 P C 0.763 177.983 177.300 -0.134 0.000 1.237 36 P CA 0.420 63.407 63.100 -0.189 0.000 0.793 36 P CB 1.068 32.808 31.700 0.068 0.000 0.977 37 A N 1.453 124.210 122.820 -0.106 0.000 1.948 37 A HA -0.219 4.101 4.320 0.000 0.000 0.220 37 A C 2.226 179.844 177.584 0.056 0.000 1.177 37 A CA 1.533 53.560 52.037 -0.016 0.000 0.636 37 A CB -1.205 17.805 19.000 0.017 0.000 0.815 37 A HN 0.608 nan 8.150 nan 0.000 0.449 38 E N 0.248 120.479 120.200 0.050 0.000 2.051 38 E HA -0.208 4.142 4.350 0.000 0.000 0.192 38 E C 1.813 178.460 176.600 0.078 0.000 0.991 38 E CA 1.675 58.114 56.400 0.065 0.000 0.799 38 E CB -0.291 29.444 29.700 0.058 0.000 0.748 38 E HN 0.679 nan 8.360 nan 0.000 0.449 39 N N 0.625 119.367 118.700 0.069 0.000 2.106 39 N HA -0.129 4.611 4.740 0.000 0.000 0.188 39 N C 1.706 177.303 175.510 0.145 0.000 1.029 39 N CA 1.086 54.188 53.050 0.086 0.000 0.848 39 N CB -0.140 38.377 38.487 0.050 0.000 1.007 39 N HN 0.141 nan 8.380 nan 0.000 0.423 40 E N 0.392 120.674 120.200 0.137 0.000 2.033 40 E HA -0.145 4.205 4.350 0.000 0.000 0.199 40 E C 2.117 178.956 176.600 0.399 0.000 1.011 40 E CA 0.991 57.545 56.400 0.256 0.000 0.815 40 E CB -0.648 29.148 29.700 0.160 0.000 0.755 40 E HN 0.141 nan 8.360 nan 0.000 0.451 41 V N 2.594 122.699 119.914 0.319 0.000 2.261 41 V HA -0.256 3.864 4.120 0.000 0.000 0.246 41 V C 2.388 178.515 176.094 0.056 0.000 1.047 41 V CA 1.838 64.238 62.300 0.167 0.000 1.015 41 V CB -0.689 31.205 31.823 0.118 0.000 0.642 41 V HN 0.284 nan 8.190 nan 0.000 0.446 42 N N -0.335 118.416 118.700 0.085 0.000 2.036 42 N HA -0.273 4.467 4.740 0.000 0.000 0.195 42 N C 1.986 177.533 175.510 0.062 0.000 1.037 42 N CA 2.476 55.560 53.050 0.057 0.000 0.855 42 N CB -0.360 38.172 38.487 0.075 0.000 1.033 42 N HN 0.643 nan 8.380 nan 0.000 0.423 43 Y N 1.023 121.336 120.300 0.022 0.000 2.181 43 Y HA -0.107 4.443 4.550 0.000 0.000 0.288 43 Y C 2.588 178.490 175.900 0.003 0.000 1.146 43 Y CA 1.685 59.798 58.100 0.022 0.000 1.164 43 Y CB -0.528 37.959 38.460 0.046 0.000 0.982 43 Y HN 0.039 nan 8.280 nan 0.000 0.515 44 M N 0.853 120.376 119.600 -0.129 0.000 2.213 44 M HA -0.145 4.335 4.480 0.000 0.000 0.263 44 M C 1.898 178.004 176.300 -0.324 0.000 1.062 44 M CA 2.087 57.212 55.300 -0.292 0.000 1.105 44 M CB -0.748 31.666 32.600 -0.311 0.000 1.385 44 M HN 0.606 nan 8.290 nan 0.000 0.417 45 I N -2.820 117.608 120.570 -0.237 0.000 3.603 45 I HA 0.008 4.178 4.170 0.000 0.000 0.297 45 I C 1.754 177.780 176.117 -0.153 0.000 1.269 45 I CA 0.937 62.124 61.300 -0.188 0.000 1.361 45 I CB -0.747 37.167 38.000 -0.144 0.000 1.063 45 I HN 0.148 nan 8.210 nan 0.000 0.448 46 T N 0.254 114.705 114.554 -0.173 0.000 2.866 46 T HA 0.037 4.387 4.350 0.000 0.000 0.250 46 T C 0.961 175.565 174.700 -0.159 0.000 1.033 46 T CA 0.587 62.608 62.100 -0.132 0.000 1.145 46 T CB -1.047 67.770 68.868 -0.086 0.000 0.866 46 T HN 0.596 nan 8.240 nan 0.000 0.434 47 N N 1.726 120.263 118.700 -0.272 0.000 2.317 47 N HA 0.134 4.874 4.740 0.000 0.000 0.245 47 N C -0.121 175.291 175.510 -0.163 0.000 1.294 47 N CA -0.460 52.455 53.050 -0.225 0.000 0.924 47 N CB 0.071 38.352 38.487 -0.343 0.000 1.186 47 N HN 0.204 nan 8.380 nan 0.000 0.495 48 N N -1.004 117.634 118.700 -0.104 0.000 2.467 48 N HA 0.181 4.922 4.740 0.000 0.000 0.278 48 N C -1.421 174.060 175.510 -0.048 0.000 1.306 48 N CA -0.552 52.458 53.050 -0.068 0.000 0.905 48 N CB -0.247 38.213 38.487 -0.045 0.000 1.236 48 N HN 0.421 nan 8.380 nan 0.000 0.509 49 N N 0.490 119.154 118.700 -0.059 0.000 2.503 49 N HA 0.038 4.778 4.740 0.000 0.000 0.267 49 N C 0.075 175.587 175.510 0.004 0.000 1.214 49 N CA 0.100 53.135 53.050 -0.026 0.000 0.959 49 N CB 0.653 39.133 38.487 -0.012 0.000 1.142 49 N HN 0.219 nan 8.380 nan 0.000 0.455 50 E N 0.639 120.835 120.200 -0.006 0.000 2.379 50 E HA 0.087 4.437 4.350 0.000 0.000 0.209 50 E C -0.485 176.167 176.600 0.086 0.000 1.284 50 E CA 0.105 56.498 56.400 -0.011 0.000 1.333 50 E CB -0.186 29.379 29.700 -0.225 0.000 1.307 50 E HN 0.192 nan 8.360 nan 0.000 0.441 51 V N 0.557 120.549 119.914 0.130 0.000 2.686 51 V HA 0.436 4.556 4.120 0.000 0.000 0.306 51 V C -0.104 176.042 176.094 0.087 0.000 1.065 51 V CA -0.666 61.729 62.300 0.158 0.000 0.894 51 V CB 2.007 33.907 31.823 0.129 0.000 1.004 51 V HN 0.322 nan 8.190 nan 0.000 0.424 52 S N 3.781 119.523 115.700 0.069 0.000 2.636 52 S HA 0.915 5.385 4.470 0.000 0.000 0.266 52 S C -1.265 173.271 174.600 -0.108 0.000 1.147 52 S CA -0.849 57.261 58.200 -0.149 0.000 0.815 52 S CB 2.162 65.189 63.200 -0.288 0.000 1.119 52 S HN 1.333 nan 8.310 nan 0.000 0.470 53 F N -1.893 117.932 119.950 -0.209 0.000 2.686 53 F HA 0.746 5.273 4.527 0.000 0.000 0.311 53 F C 0.534 176.170 175.800 -0.273 0.000 1.128 53 F CA -1.177 56.685 58.000 -0.230 0.000 0.946 53 F CB 0.259 39.173 39.000 -0.143 0.000 1.336 53 F HN 0.629 nan 8.300 nan 0.000 0.457 54 H N 0.315 119.496 119.070 0.184 0.000 2.372 54 H HA 0.335 4.891 4.556 0.000 0.000 0.301 54 H C -0.075 175.339 175.328 0.143 0.000 1.065 54 H CA 1.854 57.950 56.048 0.079 0.000 1.364 54 H CB 0.419 30.337 29.762 0.261 0.000 1.406 54 H HN 0.436 nan 8.280 nan 0.000 0.521 55 V N -0.185 120.059 119.914 0.550 0.000 2.851 55 V HA 0.710 4.830 4.120 0.000 0.000 0.307 55 V C -1.540 174.797 176.094 0.405 0.000 1.129 55 V CA -0.817 61.760 62.300 0.463 0.000 0.932 55 V CB 1.743 33.885 31.823 0.531 0.000 1.024 55 V HN 0.306 nan 8.190 nan 0.000 0.426 56 A N 5.700 128.722 122.820 0.338 0.000 2.304 56 A HA 0.866 5.186 4.320 0.000 0.000 0.323 56 A C -0.998 176.639 177.584 0.089 0.000 1.195 56 A CA -0.519 51.575 52.037 0.096 0.000 0.826 56 A CB 1.593 20.662 19.000 0.115 0.000 1.184 56 A HN 1.232 nan 8.150 nan 0.000 0.496 57 V N 4.076 124.010 119.914 0.033 0.000 2.407 57 V HA 0.381 4.501 4.120 0.000 0.000 0.291 57 V C -0.512 175.580 176.094 -0.004 0.000 1.018 57 V CA -0.657 61.670 62.300 0.045 0.000 0.842 57 V CB 1.204 33.072 31.823 0.075 0.000 0.996 57 V HN 1.095 nan 8.190 nan 0.000 0.426 58 D N 2.867 123.270 120.400 0.005 0.000 2.570 58 D HA 0.227 4.867 4.640 0.000 0.000 0.266 58 D C 0.863 177.223 176.300 0.100 0.000 1.182 58 D CA -0.210 53.797 54.000 0.011 0.000 1.088 58 D CB 0.419 41.195 40.800 -0.041 0.000 1.186 58 D HN 0.409 nan 8.370 nan 0.000 0.618 59 D N -1.034 119.488 120.400 0.203 0.000 2.277 59 D HA -0.102 4.538 4.640 0.000 0.000 0.208 59 D C 1.169 177.534 176.300 0.109 0.000 0.962 59 D CA 1.019 55.109 54.000 0.151 0.000 0.865 59 D CB 0.070 40.970 40.800 0.167 0.000 0.939 59 D HN 0.120 nan 8.370 nan 0.000 0.510 60 K N 0.038 120.509 120.400 0.118 0.000 2.159 60 K HA 0.144 4.464 4.320 0.000 0.000 0.210 60 K C 1.283 177.928 176.600 0.074 0.000 1.026 60 K CA 0.728 57.068 56.287 0.088 0.000 0.959 60 K CB -0.043 32.512 32.500 0.093 0.000 0.890 60 K HN 0.464 nan 8.250 nan 0.000 0.459 61 Q N -0.670 119.176 119.800 0.076 0.000 2.552 61 Q HA 0.753 5.093 4.340 0.000 0.000 0.289 61 Q C -1.365 174.682 176.000 0.079 0.000 1.097 61 Q CA -1.132 54.715 55.803 0.073 0.000 0.812 61 Q CB 2.075 30.854 28.738 0.069 0.000 1.460 61 Q HN 0.052 nan 8.270 nan 0.000 0.452 62 A N 1.187 124.062 122.820 0.092 0.000 2.330 62 A HA 0.733 5.053 4.320 0.000 0.000 0.313 62 A C -1.009 176.653 177.584 0.129 0.000 1.124 62 A CA -0.732 51.376 52.037 0.119 0.000 0.774 62 A CB 0.657 19.740 19.000 0.139 0.000 1.198 62 A HN 0.649 nan 8.150 nan 0.000 0.465 63 I N 1.662 122.315 120.570 0.138 0.000 2.498 63 I HA 0.336 4.506 4.170 0.000 0.000 0.290 63 I C -0.077 176.112 176.117 0.120 0.000 1.032 63 I CA -0.419 60.949 61.300 0.115 0.000 1.073 63 I CB 2.153 40.208 38.000 0.092 0.000 1.251 63 I HN 0.775 nan 8.210 nan 0.000 0.426 64 Q N 3.903 123.724 119.800 0.034 0.000 2.278 64 Q HA 0.446 4.786 4.340 0.000 0.000 0.257 64 Q C 0.397 176.292 176.000 -0.174 0.000 0.928 64 Q CA -0.260 55.473 55.803 -0.117 0.000 0.932 64 Q CB 1.782 30.302 28.738 -0.363 0.000 1.221 64 Q HN 0.945 nan 8.270 nan 0.000 0.434 65 G N 4.665 113.329 108.800 -0.226 0.000 2.944 65 G HA2 0.201 4.161 3.960 0.000 0.000 0.220 65 G HA3 0.201 4.161 3.960 0.000 0.000 0.220 65 G C 0.123 174.825 174.900 -0.330 0.000 1.100 65 G CA 0.015 44.953 45.100 -0.270 0.000 0.780 65 G HN 0.524 nan 8.290 nan 0.000 0.539 66 I N 0.824 121.160 120.570 -0.389 0.000 2.582 66 I HA 0.361 4.531 4.170 0.000 0.000 0.292 66 I C -2.720 173.165 176.117 -0.387 0.000 1.066 66 I CA -3.005 58.050 61.300 -0.408 0.000 1.053 66 I CB 1.992 39.671 38.000 -0.534 0.000 1.241 66 I HN -0.223 nan 8.210 nan 0.000 0.421 67 P HA 0.011 nan 4.420 nan 0.000 0.265 67 P C 0.397 177.632 177.300 -0.108 0.000 1.193 67 P CA 0.297 63.219 63.100 -0.297 0.000 0.765 67 P CB 0.338 31.923 31.700 -0.193 0.000 0.823 68 W N 1.912 123.244 121.300 0.052 0.000 2.325 68 W HA -0.147 4.513 4.660 0.000 0.000 0.299 68 W C 1.263 177.648 176.519 -0.222 0.000 1.215 68 W CA 0.632 57.935 57.345 -0.069 0.000 1.244 68 W CB -0.631 28.850 29.460 0.036 0.000 1.140 68 W HN 0.441 nan 8.180 nan 0.000 0.523 69 E N 0.362 120.608 120.200 0.077 0.000 2.311 69 E HA 0.150 4.500 4.350 0.000 0.000 0.198 69 E C -0.006 176.569 176.600 -0.042 0.000 1.115 69 E CA 0.092 56.473 56.400 -0.031 0.000 1.140 69 E CB -0.042 29.681 29.700 0.039 0.000 1.204 69 E HN 0.171 nan 8.360 nan 0.000 0.446 70 R N 1.331 121.808 120.500 -0.040 0.000 2.651 70 R HA 0.196 4.536 4.340 0.000 0.000 0.278 70 R C -0.281 175.999 176.300 -0.034 0.000 1.010 70 R CA -0.881 55.158 56.100 -0.101 0.000 0.896 70 R CB 1.323 31.472 30.300 -0.252 0.000 1.211 70 R HN 0.119 nan 8.270 nan 0.000 0.456 71 N N 1.181 119.795 118.700 -0.142 0.000 2.326 71 N HA 0.271 5.011 4.740 0.000 0.000 0.239 71 N C -1.086 174.156 175.510 -0.448 0.000 1.301 71 N CA -0.227 52.691 53.050 -0.220 0.000 0.909 71 N CB 1.197 39.458 38.487 -0.378 0.000 1.156 71 N HN 0.560 nan 8.380 nan 0.000 0.462 72 A N 0.321 122.843 122.820 -0.496 0.000 2.427 72 A HA 0.409 4.729 4.320 0.000 0.000 0.298 72 A C -1.564 175.772 177.584 -0.414 0.000 1.036 72 A CA -0.876 50.794 52.037 -0.612 0.000 0.701 72 A CB 0.383 18.911 19.000 -0.788 0.000 1.250 72 A HN 0.711 nan 8.150 nan 0.000 0.412 73 W N 2.433 123.677 121.300 -0.094 0.000 2.581 73 W HA 0.457 5.117 4.660 0.000 0.000 0.359 73 W C 0.788 177.283 176.519 -0.040 0.000 1.167 73 W CA 0.410 57.725 57.345 -0.049 0.000 1.517 73 W CB 0.769 30.209 29.460 -0.034 0.000 1.519 73 W HN 0.897 nan 8.180 nan 0.000 0.431 74 A N 0.967 123.879 122.820 0.153 0.000 2.710 74 A HA 0.146 4.466 4.320 0.000 0.000 0.212 74 A C 0.856 178.405 177.584 -0.059 0.000 1.358 74 A CA -0.017 52.048 52.037 0.048 0.000 1.048 74 A CB -0.241 18.714 19.000 -0.075 0.000 1.345 74 A HN 0.594 nan 8.150 nan 0.000 0.583 75 C N -0.299 118.958 119.300 -0.071 0.000 2.906 75 C HA 0.479 4.939 4.460 0.000 0.000 0.274 75 C C 1.949 176.956 174.990 0.027 0.000 1.257 75 C CA 0.274 59.124 59.018 -0.279 0.000 1.695 75 C CB -0.715 26.927 27.740 -0.164 0.000 1.958 75 C HN 1.279 nan 8.230 nan 0.000 0.619 76 G N 2.811 111.696 108.800 0.142 0.000 2.258 76 G HA2 -0.246 3.714 3.960 0.000 0.000 0.274 76 G HA3 -0.246 3.714 3.960 0.000 0.000 0.274 76 G C 0.058 175.054 174.900 0.160 0.000 1.021 76 G CA 0.912 46.136 45.100 0.207 0.000 0.798 76 G HN 0.732 nan 8.290 nan 0.000 0.507 77 D N -0.576 119.896 120.400 0.120 0.000 2.670 77 D HA 0.439 5.079 4.640 0.000 0.000 0.255 77 D C 1.493 177.830 176.300 0.062 0.000 1.286 77 D CA 0.443 54.496 54.000 0.089 0.000 0.830 77 D CB -0.339 40.509 40.800 0.080 0.000 1.065 77 D HN 1.352 nan 8.370 nan 0.000 0.486 78 G N 2.123 110.959 108.800 0.061 0.000 2.634 78 G HA2 -0.389 3.572 3.960 0.000 0.000 0.309 78 G HA3 -0.389 3.572 3.960 0.000 0.000 0.309 78 G C 0.523 175.506 174.900 0.139 0.000 1.265 78 G CA 0.190 45.305 45.100 0.025 0.000 0.998 78 G HN 0.411 nan 8.290 nan 0.000 0.551 79 N N 2.870 121.624 118.700 0.091 0.000 2.389 79 N HA 0.267 5.007 4.740 0.000 0.000 0.237 79 N C 0.995 176.513 175.510 0.013 0.000 1.148 79 N CA 0.855 53.970 53.050 0.109 0.000 0.854 79 N CB -0.034 38.471 38.487 0.031 0.000 1.115 79 N HN 0.787 nan 8.380 nan 0.000 0.492 80 G N 1.192 109.992 108.800 0.000 0.000 2.588 80 G HA2 0.145 4.105 3.960 0.000 0.000 0.281 80 G HA3 0.145 4.105 3.960 0.000 0.000 0.281 80 G C -1.107 173.691 174.900 -0.169 0.000 1.236 80 G CA -0.781 44.283 45.100 -0.060 0.000 0.969 80 G HN -0.004 nan 8.290 nan 0.000 0.504 81 P HA -0.124 nan 4.420 nan 0.000 0.218 81 P C 1.830 178.631 177.300 -0.831 0.000 1.148 81 P CA 1.773 64.647 63.100 -0.377 0.000 0.822 81 P CB -0.078 31.467 31.700 -0.258 0.000 0.784 82 G N 0.615 108.605 108.800 -1.350 0.000 2.453 82 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 82 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 82 G C 1.586 176.087 174.900 -0.666 0.000 1.201 82 G CA 0.619 44.664 45.100 -1.757 0.000 0.784 82 G HN 0.221 nan 8.290 nan 0.000 0.545 83 N N -0.013 118.476 118.700 -0.351 0.000 2.396 83 N HA 0.011 4.751 4.740 0.000 0.000 0.180 83 N C 1.995 177.385 175.510 -0.200 0.000 1.028 83 N CA 0.387 53.351 53.050 -0.143 0.000 0.893 83 N CB 0.044 38.624 38.487 0.155 0.000 0.967 83 N HN 0.135 nan 8.380 nan 0.000 0.440 84 R N 0.176 120.559 120.500 -0.195 0.000 2.335 84 R HA 0.239 4.579 4.340 0.000 0.000 0.210 84 R C 0.484 176.708 176.300 -0.127 0.000 0.892 84 R CA 0.217 56.214 56.100 -0.171 0.000 1.048 84 R CB 0.554 30.763 30.300 -0.152 0.000 1.067 84 R HN 0.349 nan 8.270 nan 0.000 0.524 85 E N 0.047 120.178 120.200 -0.115 0.000 2.676 85 E HA 0.072 4.422 4.350 0.000 0.000 0.225 85 E C -0.352 176.281 176.600 0.055 0.000 0.944 85 E CA -0.063 56.329 56.400 -0.013 0.000 1.156 85 E CB 1.207 30.975 29.700 0.114 0.000 1.117 85 E HN 0.052 nan 8.360 nan 0.000 0.523 86 S N 0.303 116.005 115.700 0.003 0.000 2.568 86 S HA 0.574 5.044 4.470 0.000 0.000 0.302 86 S C -0.222 174.388 174.600 0.017 0.000 1.082 86 S CA -0.806 57.453 58.200 0.098 0.000 1.009 86 S CB 1.540 64.855 63.200 0.192 0.000 1.069 86 S HN 0.062 nan 8.310 nan 0.000 0.500 87 I N 2.401 122.954 120.570 -0.028 0.000 2.331 87 I HA 0.263 4.433 4.170 0.000 0.000 0.292 87 I C 0.114 176.360 176.117 0.216 0.000 0.998 87 I CA -0.294 60.867 61.300 -0.231 0.000 1.267 87 I CB 1.626 39.489 38.000 -0.227 0.000 1.386 87 I HN 0.597 nan 8.210 nan 0.000 0.476 88 S N 5.369 121.410 115.700 0.569 0.000 2.475 88 S HA 0.402 4.873 4.470 0.000 0.000 0.281 88 S C -0.223 174.657 174.600 0.467 0.000 1.198 88 S CA -0.556 57.961 58.200 0.529 0.000 1.063 88 S CB 1.242 64.681 63.200 0.399 0.000 0.972 88 S HN 0.303 nan 8.310 nan 0.000 0.486 89 V N 4.746 124.916 119.914 0.427 0.000 2.334 89 V HA 0.341 4.461 4.120 0.000 0.000 0.281 89 V C -0.072 176.149 176.094 0.211 0.000 1.016 89 V CA -0.678 61.810 62.300 0.313 0.000 0.832 89 V CB 1.341 33.335 31.823 0.284 0.000 0.999 89 V HN 0.703 nan 8.190 nan 0.000 0.439 90 E N 4.998 125.193 120.200 -0.008 0.000 2.115 90 E HA 0.446 4.796 4.350 0.000 0.000 0.282 90 E C -0.557 175.987 176.600 -0.093 0.000 0.987 90 E CA -0.287 56.006 56.400 -0.178 0.000 0.797 90 E CB 2.163 31.430 29.700 -0.722 0.000 1.086 90 E HN 0.557 nan 8.360 nan 0.000 0.397 91 I N 3.494 124.060 120.570 -0.007 0.000 2.312 91 I HA 0.147 4.317 4.170 0.000 0.000 0.291 91 I C 0.507 176.635 176.117 0.020 0.000 1.031 91 I CA -0.567 60.736 61.300 0.005 0.000 1.293 91 I CB 0.637 38.650 38.000 0.022 0.000 1.403 91 I HN 0.329 nan 8.210 nan 0.000 0.484 92 C N 5.182 124.444 119.300 -0.064 0.000 2.639 92 C HA 0.119 4.579 4.460 0.000 0.000 0.360 92 C C 0.429 175.435 174.990 0.027 0.000 1.351 92 C CA -0.126 58.792 59.018 -0.166 0.000 2.408 92 C CB -0.429 27.030 27.740 -0.469 0.000 2.517 92 C HN 0.810 nan 8.230 nan 0.000 0.696 93 Y N -0.042 120.325 120.300 0.112 0.000 3.589 93 Y HA -0.233 4.317 4.550 0.000 0.000 0.218 93 Y C 1.824 177.789 175.900 0.109 0.000 1.234 93 Y CA 0.870 59.036 58.100 0.110 0.000 1.576 93 Y CB -2.430 36.100 38.460 0.117 0.000 1.487 93 Y HN 0.859 nan 8.280 nan 0.000 0.616 94 S N -1.996 113.805 115.700 0.169 0.000 2.478 94 S HA -0.016 4.454 4.470 0.000 0.000 0.222 94 S C 1.930 176.549 174.600 0.031 0.000 1.008 94 S CA 0.518 58.627 58.200 -0.152 0.000 0.928 94 S CB 0.234 63.357 63.200 -0.129 0.000 0.781 94 S HN 0.338 nan 8.310 nan 0.000 0.518 95 K N 2.386 122.840 120.400 0.091 0.000 2.001 95 K HA 0.036 4.356 4.320 0.000 0.000 0.214 95 K C 1.966 178.567 176.600 0.001 0.000 1.050 95 K CA 2.328 58.604 56.287 -0.018 0.000 0.934 95 K CB -0.850 31.541 32.500 -0.183 0.000 0.718 95 K HN 0.377 nan 8.250 nan 0.000 0.443 96 S N -0.777 114.921 115.700 -0.003 0.000 2.503 96 S HA 0.300 4.770 4.470 0.000 0.000 0.215 96 S C 0.843 175.433 174.600 -0.016 0.000 1.003 96 S CA 0.186 58.385 58.200 -0.003 0.000 0.910 96 S CB 0.186 63.385 63.200 -0.001 0.000 0.790 96 S HN 0.717 nan 8.310 nan 0.000 0.514 97 G N 1.295 110.061 108.800 -0.058 0.000 2.527 97 G HA2 0.198 4.158 3.960 0.000 0.000 0.268 97 G HA3 0.198 4.158 3.960 0.000 0.000 0.268 97 G C 0.346 175.254 174.900 0.013 0.000 1.175 97 G CA -0.537 44.479 45.100 -0.141 0.000 0.962 97 G HN 1.617 nan 8.290 nan 0.000 0.560 98 G N -1.977 106.881 108.800 0.097 0.000 2.710 98 G HA2 0.203 4.163 3.960 0.000 0.000 0.668 98 G HA3 0.203 4.163 3.960 0.000 0.000 0.668 98 G C 0.336 175.413 174.900 0.296 0.000 1.320 98 G CA 0.648 45.855 45.100 0.178 0.000 0.860 98 G HN 1.322 nan 8.290 nan 0.000 0.538 99 D N 0.011 120.556 120.400 0.241 0.000 2.149 99 D HA -0.099 4.541 4.640 0.000 0.000 0.198 99 D C 2.574 178.982 176.300 0.180 0.000 0.990 99 D CA 1.435 55.584 54.000 0.249 0.000 0.839 99 D CB -0.055 40.819 40.800 0.122 0.000 0.948 99 D HN 0.521 nan 8.370 nan 0.000 0.460 100 R N -0.255 120.286 120.500 0.068 0.000 2.096 100 R HA -0.205 4.135 4.340 0.000 0.000 0.240 100 R C 2.399 178.793 176.300 0.156 0.000 1.139 100 R CA 1.331 57.443 56.100 0.020 0.000 0.952 100 R CB -0.608 29.498 30.300 -0.323 0.000 0.854 100 R HN 0.336 nan 8.270 nan 0.000 0.436 101 Y N 0.457 120.781 120.300 0.041 0.000 2.089 101 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 101 Y C 1.916 177.782 175.900 -0.058 0.000 1.139 101 Y CA 1.578 59.664 58.100 -0.022 0.000 1.123 101 Y CB -0.531 37.789 38.460 -0.233 0.000 0.980 101 Y HN -0.017 nan 8.280 nan 0.000 0.493 102 Y N 0.910 121.209 120.300 -0.002 0.000 2.365 102 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 102 Y C 2.294 178.134 175.900 -0.100 0.000 1.162 102 Y CA 1.742 59.791 58.100 -0.084 0.000 1.260 102 Y CB -0.466 38.046 38.460 0.087 0.000 0.976 102 Y HN 0.174 nan 8.280 nan 0.000 0.548 103 K N -0.644 119.803 120.400 0.078 0.000 2.116 103 K HA 0.031 4.351 4.320 0.000 0.000 0.203 103 K C 2.381 178.986 176.600 0.007 0.000 1.052 103 K CA 0.793 57.114 56.287 0.057 0.000 0.952 103 K CB -0.217 32.330 32.500 0.077 0.000 0.729 103 K HN 0.224 nan 8.250 nan 0.000 0.446 104 A N 1.469 124.266 122.820 -0.039 0.000 1.969 104 A HA -0.199 4.122 4.320 0.000 0.000 0.218 104 A C 2.000 179.517 177.584 -0.112 0.000 1.169 104 A CA 1.429 53.435 52.037 -0.051 0.000 0.635 104 A CB -0.311 18.669 19.000 -0.033 0.000 0.810 104 A HN 0.353 nan 8.150 nan 0.000 0.445 105 E N 0.052 120.101 120.200 -0.251 0.000 2.047 105 E HA -0.188 4.162 4.350 0.000 0.000 0.191 105 E C 1.698 178.349 176.600 0.085 0.000 0.987 105 E CA 1.143 57.461 56.400 -0.137 0.000 0.799 105 E CB -0.122 29.425 29.700 -0.256 0.000 0.752 105 E HN 0.569 nan 8.360 nan 0.000 0.449 106 N N 1.023 119.748 118.700 0.042 0.000 2.120 106 N HA -0.138 4.602 4.740 0.000 0.000 0.188 106 N C 1.497 177.024 175.510 0.027 0.000 1.024 106 N CA 1.024 54.096 53.050 0.036 0.000 0.852 106 N CB -0.464 38.037 38.487 0.023 0.000 1.003 106 N HN 0.206 nan 8.380 nan 0.000 0.424 107 N N 1.330 120.050 118.700 0.035 0.000 2.166 107 N HA -0.068 4.672 4.740 0.000 0.000 0.186 107 N C 1.655 177.203 175.510 0.064 0.000 1.019 107 N CA 1.054 54.128 53.050 0.041 0.000 0.856 107 N CB -0.462 38.053 38.487 0.046 0.000 0.993 107 N HN 0.233 nan 8.380 nan 0.000 0.426 108 A N 0.581 123.462 122.820 0.102 0.000 1.972 108 A HA -0.070 4.250 4.320 0.000 0.000 0.219 108 A C 2.361 180.060 177.584 0.193 0.000 1.169 108 A CA 1.125 53.268 52.037 0.176 0.000 0.635 108 A CB -0.634 18.499 19.000 0.221 0.000 0.810 108 A HN 0.118 nan 8.150 nan 0.000 0.446 109 V N 0.343 120.313 119.914 0.092 0.000 2.490 109 V HA -0.219 3.901 4.120 0.000 0.000 0.250 109 V C 2.287 178.316 176.094 -0.109 0.000 1.061 109 V CA 2.150 64.339 62.300 -0.185 0.000 1.064 109 V CB -0.620 31.007 31.823 -0.326 0.000 0.670 109 V HN 0.613 nan 8.190 nan 0.000 0.461 110 D N 0.306 120.684 120.400 -0.037 0.000 2.103 110 D HA -0.106 4.534 4.640 0.000 0.000 0.199 110 D C 2.146 178.439 176.300 -0.012 0.000 0.978 110 D CA 1.280 55.261 54.000 -0.030 0.000 0.829 110 D CB 0.235 41.031 40.800 -0.007 0.000 0.981 110 D HN 0.295 nan 8.370 nan 0.000 0.464 111 V N 0.866 120.798 119.914 0.031 0.000 2.392 111 V HA -0.212 3.908 4.120 0.000 0.000 0.249 111 V C 2.731 178.829 176.094 0.006 0.000 1.059 111 V CA 0.991 63.316 62.300 0.041 0.000 1.051 111 V CB -0.354 31.535 31.823 0.109 0.000 0.658 111 V HN 0.093 nan 8.190 nan 0.000 0.455 112 V N -0.324 119.611 119.914 0.036 0.000 2.358 112 V HA -0.214 3.906 4.120 0.000 0.000 0.246 112 V C 2.565 178.638 176.094 -0.036 0.000 1.047 112 V CA 1.926 64.245 62.300 0.031 0.000 1.035 112 V CB -0.721 31.158 31.823 0.094 0.000 0.658 112 V HN 0.455 nan 8.190 nan 0.000 0.452 113 R N -0.446 120.015 120.500 -0.066 0.000 2.096 113 R HA -0.169 4.171 4.340 0.000 0.000 0.235 113 R C 2.436 178.687 176.300 -0.083 0.000 1.127 113 R CA 1.505 57.557 56.100 -0.081 0.000 0.968 113 R CB -0.277 29.968 30.300 -0.093 0.000 0.861 113 R HN 0.608 nan 8.270 nan 0.000 0.440 114 Q N 0.419 120.168 119.800 -0.086 0.000 2.050 114 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 114 Q C 2.211 178.113 176.000 -0.165 0.000 0.980 114 Q CA 1.285 57.021 55.803 -0.111 0.000 0.840 114 Q CB -0.094 28.586 28.738 -0.097 0.000 0.898 114 Q HN 0.333 nan 8.270 nan 0.000 0.424 115 L N -0.147 120.961 121.223 -0.191 0.000 2.131 115 L HA -0.189 4.151 4.340 0.000 0.000 0.210 115 L C 2.449 179.261 176.870 -0.096 0.000 1.092 115 L CA 0.862 55.568 54.840 -0.223 0.000 0.759 115 L CB -0.309 41.593 42.059 -0.260 0.000 0.903 115 L HN 0.328 nan 8.230 nan 0.000 0.435 116 M N -0.460 119.097 119.600 -0.072 0.000 2.099 116 M HA -0.176 4.304 4.480 0.000 0.000 0.262 116 M C 2.541 178.806 176.300 -0.059 0.000 1.067 116 M CA 2.201 57.477 55.300 -0.041 0.000 1.124 116 M CB -0.235 32.342 32.600 -0.038 0.000 1.353 116 M HN 0.378 nan 8.290 nan 0.000 0.410 117 S N -0.667 114.980 115.700 -0.088 0.000 2.489 117 S HA -0.057 4.413 4.470 0.000 0.000 0.228 117 S C 1.786 176.297 174.600 -0.148 0.000 0.995 117 S CA 0.529 58.670 58.200 -0.098 0.000 0.934 117 S CB -0.368 62.777 63.200 -0.091 0.000 0.771 117 S HN 0.461 nan 8.310 nan 0.000 0.522 118 M N -0.239 119.234 119.600 -0.212 0.000 2.287 118 M HA 0.194 4.674 4.480 0.000 0.000 0.266 118 M C 0.581 176.546 176.300 -0.558 0.000 1.079 118 M CA 1.302 56.365 55.300 -0.394 0.000 1.146 118 M CB 0.177 32.481 32.600 -0.493 0.000 1.374 118 M HN 0.395 nan 8.290 nan 0.000 0.435 119 Y N 0.100 120.325 120.300 -0.126 0.000 2.612 119 Y HA 0.268 4.818 4.550 0.000 0.000 0.250 119 Y C 0.039 175.888 175.900 -0.085 0.000 1.175 119 Y CA -0.767 57.272 58.100 -0.102 0.000 1.205 119 Y CB 0.323 38.712 38.460 -0.118 0.000 1.201 119 Y HN 0.237 nan 8.280 nan 0.000 0.532 120 N N 1.324 120.025 118.700 0.002 0.000 2.714 120 N HA -0.215 4.526 4.740 0.000 0.000 0.253 120 N C -0.848 174.660 175.510 -0.003 0.000 1.024 120 N CA 0.871 53.914 53.050 -0.011 0.000 0.726 120 N CB -1.465 37.013 38.487 -0.015 0.000 0.908 120 N HN 0.436 nan 8.380 nan 0.000 0.542 121 I N 1.544 122.116 120.570 0.003 0.000 2.315 121 I HA 0.231 4.401 4.170 0.000 0.000 0.291 121 I C -1.542 174.578 176.117 0.004 0.000 1.006 121 I CA -1.713 59.585 61.300 -0.004 0.000 1.265 121 I CB 1.276 39.285 38.000 0.015 0.000 1.387 121 I HN -0.087 nan 8.210 nan 0.000 0.475 122 P HA 0.021 nan 4.420 nan 0.000 0.272 122 P C 0.818 178.140 177.300 0.037 0.000 1.240 122 P CA -0.283 62.826 63.100 0.015 0.000 0.791 122 P CB 1.463 33.173 31.700 0.017 0.000 0.978 123 I N 1.511 122.095 120.570 0.022 0.000 2.264 123 I HA -0.240 3.930 4.170 0.000 0.000 0.248 123 I C 1.857 178.012 176.117 0.064 0.000 1.111 123 I CA 1.681 62.995 61.300 0.023 0.000 1.382 123 I CB -0.802 37.192 38.000 -0.010 0.000 1.060 123 I HN 0.364 nan 8.210 nan 0.000 0.418 124 E N -0.501 119.742 120.200 0.071 0.000 2.516 124 E HA -0.122 4.228 4.350 0.000 0.000 0.199 124 E C 0.646 177.339 176.600 0.155 0.000 1.069 124 E CA 0.431 56.890 56.400 0.099 0.000 0.876 124 E CB -0.859 28.887 29.700 0.077 0.000 0.843 124 E HN 0.495 nan 8.360 nan 0.000 0.530 125 N N 0.310 119.119 118.700 0.182 0.000 2.238 125 N HA 0.097 4.837 4.740 0.000 0.000 0.222 125 N C -0.968 174.741 175.510 0.332 0.000 1.133 125 N CA -0.019 53.221 53.050 0.317 0.000 0.854 125 N CB 1.077 39.701 38.487 0.229 0.000 1.041 125 N HN -0.076 nan 8.380 nan 0.000 0.510 126 V N 2.325 122.393 119.914 0.257 0.000 2.333 126 V HA 0.431 4.551 4.120 0.000 0.000 0.274 126 V C 0.083 176.409 176.094 0.386 0.000 1.028 126 V CA -0.545 61.938 62.300 0.306 0.000 0.851 126 V CB 0.766 32.730 31.823 0.234 0.000 1.000 126 V HN 0.077 nan 8.190 nan 0.000 0.456 127 R N 2.300 122.985 120.500 0.308 0.000 2.919 127 R HA 0.685 5.025 4.340 0.000 0.000 0.260 127 R C 0.034 176.257 176.300 -0.128 0.000 1.067 127 R CA -0.695 55.425 56.100 0.033 0.000 1.003 127 R CB 1.671 31.714 30.300 -0.427 0.000 1.192 127 R HN 0.697 nan 8.270 nan 0.000 0.488 128 T N -3.417 110.787 114.554 -0.583 0.000 2.927 128 T HA 0.160 4.510 4.350 0.000 0.000 0.281 128 T C 1.212 175.678 174.700 -0.389 0.000 0.998 128 T CA -0.506 61.184 62.100 -0.684 0.000 1.019 128 T CB 1.206 69.492 68.868 -0.970 0.000 1.061 128 T HN 0.734 nan 8.240 nan 0.000 0.518 129 H N -0.020 118.803 119.070 -0.411 0.000 2.353 129 H HA -0.123 4.434 4.556 0.000 0.000 0.300 129 H C 2.299 177.552 175.328 -0.126 0.000 1.090 129 H CA 1.578 57.516 56.048 -0.183 0.000 1.327 129 H CB 0.132 29.768 29.762 -0.211 0.000 1.383 129 H HN 0.812 nan 8.280 nan 0.000 0.508 130 Q N 0.678 120.387 119.800 -0.151 0.000 2.152 130 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 130 Q C 2.401 178.299 176.000 -0.169 0.000 0.985 130 Q CA 2.123 57.815 55.803 -0.185 0.000 0.863 130 Q CB -0.077 28.513 28.738 -0.248 0.000 0.904 130 Q HN 0.580 nan 8.270 nan 0.000 0.422 131 S N -1.511 113.995 115.700 -0.323 0.000 2.474 131 S HA -0.129 4.341 4.470 0.000 0.000 0.235 131 S C 1.238 175.632 174.600 -0.344 0.000 0.997 131 S CA 0.690 58.643 58.200 -0.412 0.000 0.949 131 S CB -0.534 62.281 63.200 -0.641 0.000 0.766 131 S HN 0.593 nan 8.310 nan 0.000 0.517 132 W N 1.728 123.006 121.300 -0.038 0.000 2.588 132 W HA 0.215 4.875 4.660 0.000 0.000 0.277 132 W C 2.562 179.099 176.519 0.030 0.000 1.221 132 W CA 0.282 57.618 57.345 -0.014 0.000 1.355 132 W CB 0.122 29.583 29.460 0.002 0.000 1.083 132 W HN 0.514 nan 8.180 nan 0.000 0.581 133 S N -1.978 113.903 115.700 0.301 0.000 2.817 133 S HA 0.428 4.898 4.470 0.000 0.000 0.262 133 S C 1.288 175.940 174.600 0.086 0.000 1.051 133 S CA 0.415 58.734 58.200 0.200 0.000 1.185 133 S CB 0.452 63.817 63.200 0.275 0.000 1.152 133 S HN 0.408 nan 8.310 nan 0.000 0.653 134 G N 1.860 110.677 108.800 0.029 0.000 2.217 134 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 134 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 134 G C -0.013 174.852 174.900 -0.060 0.000 0.990 134 G CA 0.274 45.360 45.100 -0.022 0.000 0.627 134 G HN 0.761 nan 8.290 nan 0.000 0.522 135 K N 0.010 120.334 120.400 -0.127 0.000 2.436 135 K HA 0.285 4.605 4.320 0.000 0.000 0.275 135 K C 0.229 176.721 176.600 -0.180 0.000 0.999 135 K CA -0.674 55.484 56.287 -0.214 0.000 0.980 135 K CB 0.081 32.294 32.500 -0.478 0.000 0.919 135 K HN 0.162 nan 8.250 nan 0.000 0.484 136 Y N 5.497 125.659 120.300 -0.231 0.000 2.734 136 Y HA 0.132 4.682 4.550 0.000 0.000 0.353 136 Y C -0.691 175.110 175.900 -0.165 0.000 1.244 136 Y CA -0.361 57.630 58.100 -0.183 0.000 1.950 136 Y CB -0.196 38.177 38.460 -0.145 0.000 2.028 136 Y HN 0.477 nan 8.280 nan 0.000 0.421 137 C N 7.021 126.133 119.300 -0.313 0.000 2.609 137 C HA 0.550 5.010 4.460 0.000 0.000 0.313 137 C C -2.728 172.085 174.990 -0.295 0.000 1.175 137 C CA -2.299 56.570 59.018 -0.249 0.000 1.434 137 C CB 1.490 29.163 27.740 -0.111 0.000 2.005 137 C HN 0.596 nan 8.230 nan 0.000 0.471 138 P HA 0.166 nan 4.420 nan 0.000 0.274 138 P C 0.405 177.470 177.300 -0.391 0.000 1.291 138 P CA 0.586 63.552 63.100 -0.223 0.000 0.815 138 P CB 0.188 31.793 31.700 -0.159 0.000 0.897 139 H N 4.828 123.672 119.070 -0.378 0.000 2.289 139 H HA -0.219 4.338 4.556 0.000 0.000 0.294 139 H C 2.008 177.134 175.328 -0.335 0.000 1.095 139 H CA 1.834 57.561 56.048 -0.535 0.000 1.256 139 H CB -0.524 29.120 29.762 -0.196 0.000 1.359 139 H HN 0.279 nan 8.280 nan 0.000 0.487 140 R N 0.104 120.002 120.500 -1.003 0.000 2.075 140 R HA -0.068 4.272 4.340 0.000 0.000 0.232 140 R C 2.411 178.543 176.300 -0.280 0.000 1.126 140 R CA 1.694 57.447 56.100 -0.579 0.000 0.963 140 R CB -0.114 29.663 30.300 -0.872 0.000 0.858 140 R HN 0.424 nan 8.270 nan 0.000 0.435 141 M N 0.326 119.787 119.600 -0.232 0.000 2.117 141 M HA -0.192 4.288 4.480 0.000 0.000 0.262 141 M C 2.185 178.460 176.300 -0.040 0.000 1.065 141 M CA 1.629 56.910 55.300 -0.032 0.000 1.114 141 M CB -0.170 32.447 32.600 0.027 0.000 1.361 141 M HN 0.225 nan 8.290 nan 0.000 0.408 142 L N -0.538 120.570 121.223 -0.191 0.000 2.072 142 L HA -0.112 4.228 4.340 0.000 0.000 0.205 142 L C 2.813 179.663 176.870 -0.034 0.000 1.079 142 L CA 1.002 55.733 54.840 -0.181 0.000 0.752 142 L CB -0.840 40.934 42.059 -0.476 0.000 0.906 142 L HN 0.271 nan 8.230 nan 0.000 0.436 143 A N -0.138 122.670 122.820 -0.020 0.000 1.940 143 A HA -0.206 4.114 4.320 0.000 0.000 0.219 143 A C 1.900 179.541 177.584 0.095 0.000 1.176 143 A CA 1.661 53.782 52.037 0.140 0.000 0.631 143 A CB -0.333 18.770 19.000 0.173 0.000 0.814 143 A HN 0.483 nan 8.150 nan 0.000 0.446 144 E N -1.236 119.005 120.200 0.068 0.000 2.451 144 E HA 0.330 4.680 4.350 0.000 0.000 0.194 144 E C 0.691 177.352 176.600 0.102 0.000 1.027 144 E CA 0.075 56.532 56.400 0.095 0.000 0.914 144 E CB 0.027 29.804 29.700 0.129 0.000 1.054 144 E HN 0.624 nan 8.360 nan 0.000 0.461 145 G N 2.475 111.330 108.800 0.092 0.000 2.393 145 G HA2 -0.356 3.604 3.960 0.000 0.000 0.299 145 G HA3 -0.356 3.604 3.960 0.000 0.000 0.299 145 G C 0.519 175.502 174.900 0.140 0.000 0.990 145 G CA 0.441 45.606 45.100 0.108 0.000 1.118 145 G HN 0.315 nan 8.290 nan 0.000 0.513 146 R N -1.139 119.462 120.500 0.169 0.000 2.427 146 R HA 0.165 4.505 4.340 0.000 0.000 0.262 146 R C 1.793 178.240 176.300 0.246 0.000 0.943 146 R CA -0.248 55.970 56.100 0.196 0.000 1.081 146 R CB 0.139 30.574 30.300 0.224 0.000 1.166 146 R HN 0.688 nan 8.270 nan 0.000 0.534 147 W N 0.958 122.288 121.300 0.051 0.000 2.407 147 W HA -0.042 4.618 4.660 0.000 0.000 0.305 147 W C 1.489 178.080 176.519 0.120 0.000 1.196 147 W CA 1.662 59.045 57.345 0.063 0.000 1.311 147 W CB -0.063 29.393 29.460 -0.006 0.000 1.135 147 W HN 0.196 nan 8.180 nan 0.000 0.514 148 G N 0.636 109.515 108.800 0.132 0.000 2.442 148 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 148 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 148 G C 1.625 176.494 174.900 -0.051 0.000 1.141 148 G CA 1.524 46.632 45.100 0.013 0.000 0.763 148 G HN 0.348 nan 8.290 nan 0.000 0.554 149 A N 0.182 123.005 122.820 0.005 0.000 1.929 149 A HA 0.167 4.487 4.320 0.000 0.000 0.216 149 A C 2.131 179.683 177.584 -0.052 0.000 1.176 149 A CA 1.349 53.381 52.037 -0.009 0.000 0.628 149 A CB -0.487 18.536 19.000 0.039 0.000 0.816 149 A HN 0.365 nan 8.150 nan 0.000 0.444 150 F N 0.956 120.785 119.950 -0.201 0.000 2.095 150 F HA -0.200 4.327 4.527 0.000 0.000 0.298 150 F C 1.968 177.550 175.800 -0.362 0.000 1.104 150 F CA 1.678 59.515 58.000 -0.271 0.000 1.232 150 F CB -0.060 38.730 39.000 -0.351 0.000 0.987 150 F HN 0.140 nan 8.300 nan 0.000 0.475 151 I N 0.336 120.666 120.570 -0.401 0.000 2.226 151 I HA -0.263 3.907 4.170 0.000 0.000 0.245 151 I C 2.346 178.287 176.117 -0.293 0.000 1.100 151 I CA 1.341 62.393 61.300 -0.413 0.000 1.374 151 I CB -1.554 36.206 38.000 -0.399 0.000 1.057 151 I HN 0.289 nan 8.210 nan 0.000 0.413 152 Q N 1.715 121.382 119.800 -0.220 0.000 2.124 152 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 152 Q C 2.076 177.967 176.000 -0.182 0.000 0.977 152 Q CA 1.767 57.475 55.803 -0.157 0.000 0.850 152 Q CB -0.154 28.521 28.738 -0.104 0.000 0.901 152 Q HN 0.395 nan 8.270 nan 0.000 0.429 153 K N -0.934 119.322 120.400 -0.240 0.000 2.217 153 K HA -0.017 4.303 4.320 0.000 0.000 0.202 153 K C 1.884 178.309 176.600 -0.293 0.000 1.051 153 K CA 1.117 57.256 56.287 -0.246 0.000 0.952 153 K CB 0.149 32.488 32.500 -0.268 0.000 0.736 153 K HN 0.080 nan 8.250 nan 0.000 0.453 154 V N 1.576 121.255 119.914 -0.391 0.000 2.591 154 V HA -0.164 3.957 4.120 0.000 0.000 0.249 154 V C 2.225 178.195 176.094 -0.207 0.000 1.053 154 V CA 1.380 63.473 62.300 -0.344 0.000 1.068 154 V CB -0.280 31.298 31.823 -0.409 0.000 0.689 154 V HN 0.264 nan 8.190 nan 0.000 0.462 155 K N 0.475 120.767 120.400 -0.180 0.000 2.148 155 K HA -0.140 4.180 4.320 0.000 0.000 0.204 155 K C 2.237 178.777 176.600 -0.101 0.000 1.050 155 K CA 1.725 57.940 56.287 -0.120 0.000 0.942 155 K CB 0.059 32.497 32.500 -0.103 0.000 0.724 155 K HN 0.658 nan 8.250 nan 0.000 0.446 156 S N -1.434 114.199 115.700 -0.111 0.000 2.583 156 S HA 0.405 4.875 4.470 0.000 0.000 0.203 156 S C 0.853 175.397 174.600 -0.092 0.000 0.952 156 S CA 0.208 58.355 58.200 -0.089 0.000 0.887 156 S CB 0.333 63.485 63.200 -0.080 0.000 0.857 156 S HN 0.453 nan 8.310 nan 0.000 0.611 157 G N 0.000 108.736 108.800 -0.107 0.000 5.446 157 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 157 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 157 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925