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 3l33_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcEEN SLPYQVSLNX XSGSHFcGGS LISEQWVVSA AHcYKTRIQV DATA SEQUENCE RLXGEHNIKV LEGNEQFINA AKIIRHPKYN RDTLDNDIML IKLSSPAVIN DATA SEQUENCE ARVSTISLPT XAPPAXAGTE cLISGWGNTL SFGADYPDEL KcLDAPVLTQ DATA SEQUENCE AEcKASYPGK ITNSMFcVFL EGKDScQRDA GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GHXGcWKNRP GVYTKVYNYV DWIKDTIAAN S 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.086 176.117 -0.052 0.000 1.063 16 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 16 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 17 V N 4.085 123.981 119.914 -0.030 0.000 2.509 17 V HA 0.670 4.790 4.120 -0.001 0.000 0.284 17 V C 1.297 177.394 176.094 0.005 0.000 1.047 17 V CA 0.615 62.902 62.300 -0.021 0.000 0.952 17 V CB 1.234 33.044 31.823 -0.022 0.000 0.988 17 V HN 1.120 nan 8.190 nan 0.000 0.469 18 G N 3.320 112.123 108.800 0.005 0.000 2.153 18 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.252 18 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.252 18 G C 0.470 175.392 174.900 0.037 0.000 0.994 18 G CA 0.245 45.351 45.100 0.010 0.000 0.698 18 G HN 1.309 nan 8.290 nan 0.000 0.521 19 G N -0.733 108.085 108.800 0.030 0.000 2.736 19 G HA2 0.869 4.829 3.960 -0.001 0.000 0.229 19 G HA3 0.869 4.829 3.960 -0.001 0.000 0.229 19 G C -0.374 174.604 174.900 0.129 0.000 1.380 19 G CA -0.377 44.752 45.100 0.048 0.000 1.040 19 G HN 1.296 nan 8.290 nan 0.000 0.568 20 Y N -3.079 117.212 120.300 -0.015 0.000 2.588 20 Y HA 0.664 5.214 4.550 -0.001 0.000 0.343 20 Y C -0.119 175.771 175.900 -0.017 0.000 1.065 20 Y CA -1.495 56.598 58.100 -0.012 0.000 1.038 20 Y CB 0.464 38.921 38.460 -0.005 0.000 1.297 20 Y HN 0.431 nan 8.280 nan 0.000 0.467 21 T N 2.397 117.001 114.554 0.083 0.000 2.888 21 T HA 0.153 4.503 4.350 -0.001 0.000 0.301 21 T C 0.042 174.791 174.700 0.082 0.000 1.001 21 T CA -0.155 61.962 62.100 0.030 0.000 1.147 21 T CB -0.359 68.571 68.868 0.104 0.000 0.931 21 T HN 0.786 nan 8.240 nan 0.000 0.541 22 c N 3.707 122.299 118.600 -0.014 0.000 2.703 22 c HA 0.125 4.694 4.570 -0.001 0.000 0.411 22 c C 1.378 175.540 174.090 0.120 0.000 1.290 22 c CA -0.741 55.609 56.329 0.036 0.000 2.054 22 c CB -0.598 41.880 42.510 -0.053 0.000 2.732 22 c HN 0.852 nan 8.230 nan 0.000 0.650 23 E N 1.235 121.475 120.200 0.066 0.000 2.413 23 E HA -0.043 4.307 4.350 -0.001 0.000 0.263 23 E C 0.980 177.504 176.600 -0.127 0.000 1.015 23 E CA 0.030 56.418 56.400 -0.020 0.000 0.916 23 E CB 0.445 30.143 29.700 -0.003 0.000 0.947 23 E HN 0.774 nan 8.360 nan 0.000 0.440 24 E N 3.029 123.054 120.200 -0.291 0.000 2.038 24 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 24 E C 0.422 176.912 176.600 -0.183 0.000 1.000 24 E CA 1.287 57.406 56.400 -0.468 0.000 0.803 24 E CB 0.122 29.550 29.700 -0.452 0.000 0.750 24 E HN 0.462 nan 8.360 nan 0.000 0.448 25 N N -0.120 118.513 118.700 -0.112 0.000 2.410 25 N HA 0.046 4.786 4.740 -0.001 0.000 0.231 25 N C 0.166 175.642 175.510 -0.056 0.000 1.172 25 N CA 0.098 53.110 53.050 -0.063 0.000 0.849 25 N CB 0.749 39.210 38.487 -0.043 0.000 1.116 25 N HN -0.060 nan 8.380 nan 0.000 0.485 26 S N -0.520 115.138 115.700 -0.070 0.000 2.499 26 S HA 0.270 4.740 4.470 -0.001 0.000 0.225 26 S C 0.154 174.679 174.600 -0.126 0.000 1.050 26 S CA 0.091 58.252 58.200 -0.065 0.000 0.928 26 S CB 0.354 63.530 63.200 -0.040 0.000 0.803 26 S HN 0.086 nan 8.310 nan 0.000 0.506 27 L N 2.870 123.956 121.223 -0.229 0.000 2.581 27 L HA 0.421 4.760 4.340 -0.001 0.000 0.241 27 L C -1.939 174.590 176.870 -0.569 0.000 1.265 27 L CA -1.442 53.065 54.840 -0.557 0.000 0.954 27 L CB 1.319 43.012 42.059 -0.609 0.000 1.269 27 L HN 0.003 nan 8.230 nan 0.000 0.475 28 P HA -0.200 nan 4.420 nan 0.000 0.226 28 P C 0.778 178.024 177.300 -0.091 0.000 1.146 28 P CA 1.293 64.309 63.100 -0.141 0.000 0.773 28 P CB -0.055 31.628 31.700 -0.028 0.000 0.772 29 Y N -1.499 118.814 120.300 0.021 0.000 2.478 29 Y HA 0.402 4.952 4.550 -0.001 0.000 0.261 29 Y C 1.136 177.053 175.900 0.028 0.000 1.127 29 Y CA -1.193 56.921 58.100 0.024 0.000 1.288 29 Y CB -1.323 37.151 38.460 0.023 0.000 1.084 29 Y HN -0.169 nan 8.280 nan 0.000 0.530 30 Q N 2.807 122.504 119.800 -0.172 0.000 2.297 30 Q HA 0.442 4.782 4.340 -0.001 0.000 0.267 30 Q C -0.472 175.580 176.000 0.086 0.000 1.006 30 Q CA -0.324 55.471 55.803 -0.013 0.000 0.896 30 Q CB 1.104 29.739 28.738 -0.173 0.000 1.186 30 Q HN 0.359 nan 8.270 nan 0.000 0.392 31 V N 1.010 120.998 119.914 0.123 0.000 3.074 31 V HA 0.928 5.048 4.120 -0.001 0.000 0.314 31 V C -0.680 175.443 176.094 0.048 0.000 1.117 31 V CA -0.426 61.913 62.300 0.066 0.000 1.014 31 V CB 2.003 33.822 31.823 -0.006 0.000 1.057 31 V HN 0.874 nan 8.190 nan 0.000 0.438 32 S N 2.483 118.081 115.700 -0.170 0.000 2.532 32 S HA 0.791 5.260 4.470 -0.001 0.000 0.301 32 S C -0.646 173.676 174.600 -0.464 0.000 1.083 32 S CA -0.871 57.049 58.200 -0.467 0.000 1.025 32 S CB 1.384 63.953 63.200 -1.053 0.000 1.056 32 S HN 0.889 nan 8.310 nan 0.000 0.494 33 L N 3.027 123.913 121.223 -0.560 0.000 2.289 33 L HA 0.561 4.900 4.340 -0.001 0.000 0.285 33 L C 0.266 176.815 176.870 -0.535 0.000 1.049 33 L CA -0.653 53.866 54.840 -0.534 0.000 0.804 33 L CB 0.594 42.238 42.059 -0.692 0.000 1.195 33 L HN 0.736 nan 8.230 nan 0.000 0.428 38 G N 1.320 110.130 108.800 0.018 0.000 2.935 38 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.222 38 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.222 38 G C 0.411 175.336 174.900 0.041 0.000 1.258 38 G CA 1.735 46.847 45.100 0.021 0.000 0.772 38 G HN 1.774 nan 8.290 nan 0.000 0.765 39 S N -2.297 113.441 115.700 0.064 0.000 2.685 39 S HA -0.157 4.313 4.470 -0.001 0.000 0.857 39 S C -0.426 174.298 174.600 0.207 0.000 0.752 39 S CA 0.433 58.694 58.200 0.100 0.000 1.596 39 S CB -1.562 61.680 63.200 0.070 0.000 1.147 39 S HN 1.071 nan 8.310 nan 0.000 0.347 40 H N 4.982 124.057 119.070 0.008 0.000 2.975 40 H HA 0.438 4.994 4.556 -0.001 0.000 0.303 40 H C 1.017 176.376 175.328 0.053 0.000 1.023 40 H CA 0.810 56.825 56.048 -0.055 0.000 1.473 40 H CB 0.170 29.816 29.762 -0.194 0.000 1.498 40 H HN 0.617 nan 8.280 nan 0.000 0.549 41 F N 1.866 121.993 119.950 0.296 0.000 2.834 41 F HA 0.405 4.932 4.527 -0.001 0.000 0.332 41 F C -0.504 175.423 175.800 0.212 0.000 1.056 41 F CA -0.595 57.509 58.000 0.173 0.000 1.178 41 F CB 0.133 39.170 39.000 0.061 0.000 1.037 41 F HN 0.339 nan 8.300 nan 0.000 0.580 42 c N 0.569 118.975 118.600 -0.324 0.000 3.318 42 c HA 0.809 5.378 4.570 -0.001 0.000 0.322 42 c C 0.707 174.748 174.090 -0.082 0.000 1.398 42 c CA -0.452 55.761 56.329 -0.193 0.000 1.339 42 c CB 1.197 43.457 42.510 -0.417 0.000 1.668 42 c HN 0.668 nan 8.230 nan 0.000 0.462 43 G N -0.230 108.602 108.800 0.053 0.000 2.613 43 G HA2 0.820 4.780 3.960 -0.001 0.000 0.303 43 G HA3 0.820 4.780 3.960 -0.001 0.000 0.303 43 G C -0.352 174.546 174.900 -0.003 0.000 1.312 43 G CA 0.134 45.285 45.100 0.084 0.000 1.036 43 G HN 1.438 nan 8.290 nan 0.000 0.513 44 G N -1.940 106.888 108.800 0.046 0.000 2.523 44 G HA2 0.511 4.470 3.960 -0.001 0.000 0.291 44 G HA3 0.511 4.470 3.960 -0.001 0.000 0.291 44 G C -1.395 173.564 174.900 0.098 0.000 1.450 44 G CA -0.298 44.827 45.100 0.042 0.000 0.790 44 G HN 0.848 nan 8.290 nan 0.000 0.496 45 S N -0.560 115.204 115.700 0.108 0.000 2.532 45 S HA 0.517 4.987 4.470 -0.001 0.000 0.299 45 S C -0.715 173.962 174.600 0.128 0.000 1.105 45 S CA -0.514 57.778 58.200 0.153 0.000 1.018 45 S CB 1.710 64.980 63.200 0.117 0.000 1.021 45 S HN 0.744 nan 8.310 nan 0.000 0.483 46 L N 4.915 126.228 121.223 0.151 0.000 2.369 46 L HA 0.421 4.760 4.340 -0.001 0.000 0.279 46 L C 0.524 177.464 176.870 0.117 0.000 1.108 46 L CA 0.286 55.201 54.840 0.125 0.000 0.852 46 L CB -0.013 42.115 42.059 0.114 0.000 1.169 46 L HN 0.810 nan 8.230 nan 0.000 0.452 47 I N 1.018 121.657 120.570 0.116 0.000 4.070 47 I HA 0.386 4.556 4.170 -0.001 0.000 0.328 47 I C 0.407 176.578 176.117 0.089 0.000 1.298 47 I CA 0.176 61.527 61.300 0.085 0.000 1.173 47 I CB 0.085 38.126 38.000 0.069 0.000 1.051 47 I HN 0.578 nan 8.210 nan 0.000 0.409 48 S N 0.206 115.987 115.700 0.135 0.000 2.643 48 S HA 0.256 4.725 4.470 -0.001 0.000 0.270 48 S C 0.478 175.158 174.600 0.132 0.000 1.166 48 S CA -0.161 58.119 58.200 0.132 0.000 0.815 48 S CB 1.257 64.558 63.200 0.168 0.000 1.139 48 S HN 0.382 nan 8.310 nan 0.000 0.472 49 E N -0.033 120.229 120.200 0.103 0.000 2.333 49 E HA -0.145 4.204 4.350 -0.001 0.000 0.198 49 E C 1.201 177.828 176.600 0.045 0.000 1.007 49 E CA 1.153 57.593 56.400 0.066 0.000 0.845 49 E CB -0.315 29.414 29.700 0.048 0.000 0.766 49 E HN 0.681 nan 8.360 nan 0.000 0.507 50 Q N -0.972 118.880 119.800 0.086 0.000 2.189 50 Q HA 0.165 4.505 4.340 -0.001 0.000 0.223 50 Q C -1.000 174.838 176.000 -0.269 0.000 0.828 50 Q CA -0.175 55.576 55.803 -0.087 0.000 0.967 50 Q CB 0.638 29.296 28.738 -0.133 0.000 1.139 50 Q HN 0.214 nan 8.270 nan 0.000 0.497 51 W N 0.038 121.330 121.300 -0.014 0.000 2.915 51 W HA 0.544 5.204 4.660 -0.001 0.000 0.337 51 W C -0.898 175.618 176.519 -0.005 0.000 1.102 51 W CA -0.619 56.716 57.345 -0.017 0.000 1.224 51 W CB 1.373 30.813 29.460 -0.032 0.000 1.416 51 W HN -0.380 nan 8.180 nan 0.000 0.503 52 V N 3.214 123.269 119.914 0.234 0.000 2.604 52 V HA 0.560 4.680 4.120 -0.001 0.000 0.305 52 V C -0.578 175.617 176.094 0.168 0.000 1.043 52 V CA -1.141 61.247 62.300 0.146 0.000 0.888 52 V CB 1.799 33.656 31.823 0.058 0.000 0.995 52 V HN 0.293 nan 8.190 nan 0.000 0.429 53 V N 3.308 123.303 119.914 0.134 0.000 2.472 53 V HA 0.757 4.877 4.120 -0.001 0.000 0.290 53 V C 0.191 176.336 176.094 0.085 0.000 1.037 53 V CA 0.191 62.567 62.300 0.127 0.000 0.908 53 V CB 1.691 33.587 31.823 0.121 0.000 0.985 53 V HN 0.980 nan 8.190 nan 0.000 0.454 54 S N 2.334 118.074 115.700 0.066 0.000 2.880 54 S HA 0.869 5.338 4.470 -0.001 0.000 0.308 54 S C -0.698 173.886 174.600 -0.027 0.000 1.195 54 S CA 0.107 58.313 58.200 0.011 0.000 0.866 54 S CB 1.671 64.858 63.200 -0.023 0.000 1.254 54 S HN 1.102 nan 8.310 nan 0.000 0.571 55 A N 0.526 123.280 122.820 -0.110 0.000 2.304 55 A HA 0.758 5.077 4.320 -0.001 0.000 0.301 55 A C 1.102 178.531 177.584 -0.259 0.000 1.132 55 A CA 0.162 52.079 52.037 -0.199 0.000 0.819 55 A CB 0.499 19.302 19.000 -0.328 0.000 1.094 55 A HN 1.313 nan 8.150 nan 0.000 0.492 56 A N 0.727 123.334 122.820 -0.355 0.000 2.019 56 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 56 A C 1.702 179.053 177.584 -0.387 0.000 1.164 56 A CA 1.744 53.469 52.037 -0.520 0.000 0.644 56 A CB -0.934 17.338 19.000 -1.214 0.000 0.805 56 A HN 1.061 nan 8.150 nan 0.000 0.449 57 H N -2.416 116.523 119.070 -0.219 0.000 2.547 57 H HA 0.018 4.574 4.556 -0.001 0.000 0.272 57 H C 1.199 176.606 175.328 0.131 0.000 0.989 57 H CA 1.070 57.137 56.048 0.033 0.000 1.214 57 H CB -0.544 29.296 29.762 0.131 0.000 1.389 57 H HN 0.396 nan 8.280 nan 0.000 0.577 58 c N 1.246 119.748 118.600 -0.163 0.000 2.573 58 c HA 0.055 4.625 4.570 -0.001 0.000 0.273 58 c C 0.889 175.142 174.090 0.271 0.000 1.346 58 c CA -0.589 55.816 56.329 0.127 0.000 1.702 58 c CB -2.545 39.952 42.510 -0.022 0.000 1.751 58 c HN 0.543 nan 8.230 nan 0.000 0.583 59 Y N 2.780 123.122 120.300 0.069 0.000 2.620 59 Y HA 0.254 4.804 4.550 -0.001 0.000 0.330 59 Y C 0.442 176.384 175.900 0.069 0.000 1.186 59 Y CA 0.940 59.081 58.100 0.069 0.000 1.467 59 Y CB 0.089 38.564 38.460 0.024 0.000 1.262 59 Y HN 0.249 nan 8.280 nan 0.000 0.550 60 K N 2.506 122.561 120.400 -0.575 0.000 2.444 60 K HA 0.237 4.556 4.320 -0.001 0.000 0.252 60 K C 0.770 176.841 176.600 -0.881 0.000 0.993 60 K CA -0.210 55.778 56.287 -0.499 0.000 0.847 60 K CB 1.980 34.295 32.500 -0.308 0.000 1.340 60 K HN 0.664 nan 8.250 nan 0.000 0.446 61 T N -1.042 113.272 114.554 -0.399 0.000 2.951 61 T HA -0.018 4.331 4.350 -0.001 0.000 0.268 61 T C 0.385 174.981 174.700 -0.174 0.000 1.073 61 T CA 0.678 62.645 62.100 -0.221 0.000 1.134 61 T CB -0.167 68.700 68.868 -0.002 0.000 0.884 61 T HN 0.444 nan 8.240 nan 0.000 0.479 62 R N 0.630 121.038 120.500 -0.155 0.000 2.532 62 R HA 0.761 5.100 4.340 -0.001 0.000 0.297 62 R C -1.372 174.887 176.300 -0.067 0.000 0.984 62 R CA -0.616 55.428 56.100 -0.093 0.000 0.884 62 R CB 1.863 32.127 30.300 -0.061 0.000 1.182 62 R HN 0.228 nan 8.270 nan 0.000 0.442 63 I N 1.865 122.410 120.570 -0.042 0.000 2.607 63 I HA 0.230 4.399 4.170 -0.001 0.000 0.290 63 I C -0.738 175.377 176.117 -0.004 0.000 1.129 63 I CA -0.837 60.471 61.300 0.013 0.000 1.042 63 I CB 2.739 40.746 38.000 0.011 0.000 1.242 63 I HN 0.519 nan 8.210 nan 0.000 0.421 64 Q N 4.671 124.480 119.800 0.015 0.000 2.271 64 Q HA 0.568 4.907 4.340 -0.001 0.000 0.258 64 Q C -1.546 174.423 176.000 -0.052 0.000 0.936 64 Q CA -0.627 55.174 55.803 -0.004 0.000 0.909 64 Q CB 2.170 30.929 28.738 0.034 0.000 1.253 64 Q HN 0.506 nan 8.270 nan 0.000 0.440 65 V N 4.779 124.649 119.914 -0.074 0.000 2.439 65 V HA 0.430 4.550 4.120 -0.001 0.000 0.282 65 V C -0.155 175.836 176.094 -0.171 0.000 1.039 65 V CA -0.448 61.775 62.300 -0.128 0.000 0.913 65 V CB 1.408 33.166 31.823 -0.108 0.000 0.983 65 V HN 0.767 nan 8.190 nan 0.000 0.460 66 R N 4.529 124.874 120.500 -0.258 0.000 2.338 66 R HA 0.713 5.053 4.340 -0.001 0.000 0.317 66 R C -1.285 174.841 176.300 -0.290 0.000 0.968 66 R CA -0.604 55.264 56.100 -0.387 0.000 0.849 66 R CB 1.438 31.433 30.300 -0.509 0.000 1.128 66 R HN 0.479 nan 8.270 nan 0.000 0.448 70 E N 0.359 120.581 120.200 0.036 0.000 2.313 70 E HA 0.288 4.637 4.350 -0.001 0.000 0.276 70 E C 0.290 177.096 176.600 0.344 0.000 1.031 70 E CA -0.543 55.919 56.400 0.104 0.000 0.857 70 E CB 1.584 31.246 29.700 -0.063 0.000 1.040 70 E HN 0.358 nan 8.360 nan 0.000 0.408 71 H N 2.673 121.873 119.070 0.216 0.000 2.317 71 H HA 0.071 4.626 4.556 -0.001 0.000 0.291 71 H C 0.103 175.666 175.328 0.393 0.000 0.999 71 H CA -0.051 56.160 56.048 0.272 0.000 1.336 71 H CB 0.874 30.710 29.762 0.124 0.000 1.485 71 H HN 0.348 nan 8.280 nan 0.000 0.597 72 N N 2.113 120.934 118.700 0.202 0.000 2.408 72 N HA 0.043 4.783 4.740 -0.001 0.000 0.257 72 N C 1.384 176.916 175.510 0.036 0.000 1.064 72 N CA -0.069 53.049 53.050 0.114 0.000 0.952 72 N CB 0.869 39.435 38.487 0.131 0.000 1.093 72 N HN 0.542 nan 8.380 nan 0.000 0.490 73 I N 0.996 121.515 120.570 -0.086 0.000 2.928 73 I HA -0.024 4.146 4.170 -0.001 0.000 0.266 73 I C 1.358 177.413 176.117 -0.102 0.000 1.234 73 I CA 0.751 61.900 61.300 -0.251 0.000 1.483 73 I CB 0.123 37.802 38.000 -0.536 0.000 1.097 73 I HN 0.260 nan 8.210 nan 0.000 0.455 74 K N 1.118 121.497 120.400 -0.034 0.000 2.202 74 K HA 0.228 4.548 4.320 -0.001 0.000 0.201 74 K C 0.775 177.390 176.600 0.024 0.000 1.051 74 K CA 0.380 56.666 56.287 -0.001 0.000 0.977 74 K CB 0.441 32.947 32.500 0.010 0.000 0.792 74 K HN 0.161 nan 8.250 nan 0.000 0.469 75 V N 1.868 121.806 119.914 0.040 0.000 3.036 75 V HA 0.147 4.266 4.120 -0.001 0.000 0.308 75 V C -0.123 176.010 176.094 0.065 0.000 1.070 75 V CA -0.709 61.622 62.300 0.053 0.000 1.056 75 V CB 1.212 33.074 31.823 0.064 0.000 1.084 75 V HN 0.049 nan 8.190 nan 0.000 0.471 76 L N 3.378 124.644 121.223 0.070 0.000 2.283 76 L HA 0.372 4.711 4.340 -0.001 0.000 0.281 76 L C 0.669 177.586 176.870 0.078 0.000 1.033 76 L CA -0.106 54.788 54.840 0.090 0.000 0.848 76 L CB 0.692 42.810 42.059 0.098 0.000 1.226 76 L HN 0.756 nan 8.230 nan 0.000 0.429 77 E N 1.674 121.923 120.200 0.081 0.000 2.973 77 E HA 0.064 4.413 4.350 -0.001 0.000 0.279 77 E C 0.972 177.611 176.600 0.066 0.000 1.473 77 E CA 0.293 56.735 56.400 0.069 0.000 1.251 77 E CB 0.169 29.913 29.700 0.073 0.000 1.063 77 E HN 0.497 nan 8.360 nan 0.000 0.685 78 G N -0.627 108.205 108.800 0.053 0.000 3.088 78 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.217 78 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.217 78 G C 0.597 175.530 174.900 0.055 0.000 1.159 78 G CA -0.210 44.922 45.100 0.053 0.000 0.760 78 G HN 0.299 nan 8.290 nan 0.000 0.550 79 N N 0.703 119.431 118.700 0.047 0.000 2.236 79 N HA 0.095 4.834 4.740 -0.001 0.000 0.196 79 N C 0.019 175.537 175.510 0.014 0.000 1.114 79 N CA 0.021 53.089 53.050 0.031 0.000 0.859 79 N CB 0.621 39.120 38.487 0.020 0.000 0.982 79 N HN 0.301 nan 8.380 nan 0.000 0.493 80 E N 1.097 121.309 120.200 0.019 0.000 2.392 80 E HA 0.107 4.456 4.350 -0.001 0.000 0.264 80 E C -0.156 176.392 176.600 -0.087 0.000 1.024 80 E CA 0.394 56.728 56.400 -0.109 0.000 0.903 80 E CB 0.663 30.234 29.700 -0.215 0.000 0.963 80 E HN 0.131 nan 8.360 nan 0.000 0.432 81 Q N 1.721 121.387 119.800 -0.225 0.000 2.312 81 Q HA 0.462 4.801 4.340 -0.001 0.000 0.263 81 Q C -1.087 174.710 176.000 -0.339 0.000 0.995 81 Q CA -0.532 55.198 55.803 -0.121 0.000 0.853 81 Q CB 1.319 30.023 28.738 -0.057 0.000 1.300 81 Q HN 0.445 nan 8.270 nan 0.000 0.448 82 F N 3.450 123.376 119.950 -0.040 0.000 2.382 82 F HA 0.521 5.047 4.527 -0.001 0.000 0.361 82 F C -0.250 175.520 175.800 -0.051 0.000 1.109 82 F CA -0.598 57.372 58.000 -0.051 0.000 1.031 82 F CB 0.821 39.792 39.000 -0.048 0.000 1.234 82 F HN 0.245 nan 8.300 nan 0.000 0.445 83 I N 2.242 122.842 120.570 0.050 0.000 2.499 83 I HA 0.269 4.439 4.170 -0.001 0.000 0.288 83 I C -0.579 175.527 176.117 -0.020 0.000 1.048 83 I CA -0.920 60.385 61.300 0.009 0.000 1.062 83 I CB 2.010 39.993 38.000 -0.029 0.000 1.238 83 I HN 0.416 nan 8.210 nan 0.000 0.426 84 N N 3.150 121.837 118.700 -0.021 0.000 2.454 84 N HA 0.301 5.040 4.740 -0.001 0.000 0.254 84 N C -0.039 175.429 175.510 -0.070 0.000 1.228 84 N CA 0.092 53.119 53.050 -0.037 0.000 0.900 84 N CB 0.901 39.367 38.487 -0.034 0.000 1.089 84 N HN 0.769 nan 8.380 nan 0.000 0.449 85 A N 1.976 124.753 122.820 -0.072 0.000 2.396 85 A HA 0.446 4.765 4.320 -0.001 0.000 0.279 85 A C 0.921 178.448 177.584 -0.094 0.000 1.165 85 A CA -0.126 51.853 52.037 -0.097 0.000 0.824 85 A CB 0.090 19.041 19.000 -0.082 0.000 1.100 85 A HN 0.830 nan 8.150 nan 0.000 0.516 86 A N 3.137 125.881 122.820 -0.127 0.000 2.044 86 A HA 0.272 4.592 4.320 -0.001 0.000 0.213 86 A C 0.926 178.454 177.584 -0.093 0.000 1.169 86 A CA 0.857 52.831 52.037 -0.105 0.000 0.724 86 A CB 0.142 19.070 19.000 -0.120 0.000 0.840 86 A HN 0.683 nan 8.150 nan 0.000 0.463 87 K N -0.436 119.888 120.400 -0.126 0.000 2.482 87 K HA 0.671 4.991 4.320 -0.001 0.000 0.251 87 K C -1.762 174.829 176.600 -0.014 0.000 0.936 87 K CA -0.212 56.041 56.287 -0.057 0.000 0.791 87 K CB 2.234 34.698 32.500 -0.060 0.000 1.213 87 K HN 0.174 nan 8.250 nan 0.000 0.428 88 I N 4.811 125.426 120.570 0.076 0.000 2.466 88 I HA 0.367 4.536 4.170 -0.001 0.000 0.279 88 I C -0.909 175.373 176.117 0.275 0.000 1.033 88 I CA -0.418 60.966 61.300 0.141 0.000 1.123 88 I CB 1.092 39.123 38.000 0.051 0.000 1.237 88 I HN 0.383 nan 8.210 nan 0.000 0.460 89 I N 5.856 126.592 120.570 0.276 0.000 2.382 89 I HA 0.435 4.604 4.170 -0.001 0.000 0.285 89 I C 0.183 176.505 176.117 0.342 0.000 1.007 89 I CA -0.556 60.923 61.300 0.297 0.000 1.142 89 I CB 1.095 39.266 38.000 0.284 0.000 1.289 89 I HN 0.453 nan 8.210 nan 0.000 0.453 90 R N 3.538 124.182 120.500 0.239 0.000 2.539 90 R HA 0.213 4.552 4.340 -0.001 0.000 0.275 90 R C 0.350 176.752 176.300 0.170 0.000 1.077 90 R CA -0.685 55.503 56.100 0.146 0.000 1.097 90 R CB 0.529 30.818 30.300 -0.018 0.000 1.018 90 R HN 0.518 nan 8.270 nan 0.000 0.483 91 H N 4.232 123.235 119.070 -0.111 0.000 3.034 91 H HA -0.018 4.537 4.556 -0.001 0.000 0.324 91 H C -1.606 173.644 175.328 -0.131 0.000 1.015 91 H CA -1.040 54.751 56.048 -0.428 0.000 1.429 91 H CB 1.214 30.540 29.762 -0.726 0.000 1.429 91 H HN 0.375 nan 8.280 nan 0.000 0.585 92 P HA -0.069 nan 4.420 nan 0.000 0.225 92 P C 0.403 177.705 177.300 0.004 0.000 1.148 92 P CA 1.436 64.449 63.100 -0.145 0.000 0.779 92 P CB 0.215 31.813 31.700 -0.170 0.000 0.780 93 K N -2.061 118.467 120.400 0.212 0.000 2.399 93 K HA 0.079 4.399 4.320 -0.001 0.000 0.204 93 K C 0.034 176.750 176.600 0.194 0.000 1.023 93 K CA -0.620 55.802 56.287 0.225 0.000 1.127 93 K CB -0.073 32.575 32.500 0.247 0.000 0.856 93 K HN 0.065 nan 8.250 nan 0.000 0.514 94 Y N 2.541 122.890 120.300 0.082 0.000 2.632 94 Y HA -0.028 4.521 4.550 -0.001 0.000 0.329 94 Y C -0.134 175.762 175.900 -0.007 0.000 1.174 94 Y CA -0.352 57.752 58.100 0.008 0.000 1.469 94 Y CB 0.165 38.623 38.460 -0.003 0.000 1.242 94 Y HN -0.005 nan 8.280 nan 0.000 0.540 95 N N 6.507 124.822 118.700 -0.641 0.000 2.476 95 N HA 0.131 4.871 4.740 -0.001 0.000 0.257 95 N C 0.608 175.627 175.510 -0.819 0.000 0.970 95 N CA -0.572 52.141 53.050 -0.562 0.000 0.938 95 N CB 0.743 39.068 38.487 -0.270 0.000 1.144 95 N HN 0.923 nan 8.380 nan 0.000 0.500 96 R N 2.204 122.275 120.500 -0.715 0.000 2.237 96 R HA 0.008 4.348 4.340 -0.001 0.000 0.219 96 R C -0.028 176.102 176.300 -0.284 0.000 1.080 96 R CA 0.809 56.617 56.100 -0.486 0.000 0.995 96 R CB 0.171 30.347 30.300 -0.207 0.000 0.875 96 R HN 0.318 nan 8.270 nan 0.000 0.462 97 D N 1.206 121.453 120.400 -0.254 0.000 2.149 97 D HA -0.087 4.553 4.640 -0.001 0.000 0.206 97 D C 1.888 178.055 176.300 -0.222 0.000 0.967 97 D CA 2.204 56.086 54.000 -0.196 0.000 0.848 97 D CB -0.060 40.653 40.800 -0.145 0.000 0.998 97 D HN 0.440 nan 8.370 nan 0.000 0.474 98 T N -1.663 112.757 114.554 -0.223 0.000 3.057 98 T HA 0.130 4.479 4.350 -0.001 0.000 0.254 98 T C 1.498 176.048 174.700 -0.249 0.000 1.094 98 T CA -0.002 61.972 62.100 -0.211 0.000 1.088 98 T CB 0.209 68.998 68.868 -0.132 0.000 0.934 98 T HN 0.202 nan 8.240 nan 0.000 0.497 99 L N 0.041 121.113 121.223 -0.251 0.000 4.759 99 L HA -0.147 4.193 4.340 -0.001 0.000 0.419 99 L C -0.064 176.828 176.870 0.037 0.000 1.093 99 L CA 0.365 55.133 54.840 -0.121 0.000 1.037 99 L CB -2.209 39.689 42.059 -0.268 0.000 2.095 99 L HN 0.360 nan 8.230 nan 0.000 0.739 100 D N 1.745 122.131 120.400 -0.023 0.000 2.455 100 D HA 0.087 4.727 4.640 -0.001 0.000 0.241 100 D C 0.983 177.345 176.300 0.103 0.000 1.138 100 D CA 0.755 54.783 54.000 0.047 0.000 0.877 100 D CB 0.325 41.125 40.800 -0.001 0.000 1.187 100 D HN 0.269 nan 8.370 nan 0.000 0.451 101 N N 2.348 121.108 118.700 0.101 0.000 2.758 101 N HA -0.228 4.512 4.740 -0.001 0.000 0.248 101 N C -0.890 174.616 175.510 -0.007 0.000 1.076 101 N CA 0.464 53.486 53.050 -0.046 0.000 0.696 101 N CB -1.113 37.285 38.487 -0.148 0.000 0.979 101 N HN 0.508 nan 8.380 nan 0.000 0.550 102 D N 1.252 121.707 120.400 0.090 0.000 2.600 102 D HA 0.375 5.014 4.640 -0.001 0.000 0.226 102 D C 0.137 176.342 176.300 -0.159 0.000 1.119 102 D CA 0.079 54.112 54.000 0.056 0.000 1.051 102 D CB -0.290 40.659 40.800 0.249 0.000 1.106 102 D HN 0.526 nan 8.370 nan 0.000 0.491 103 I N 1.185 121.572 120.570 -0.306 0.000 2.969 103 I HA 0.532 4.702 4.170 -0.001 0.000 0.307 103 I C -1.586 174.463 176.117 -0.113 0.000 1.149 103 I CA -1.029 60.117 61.300 -0.256 0.000 1.008 103 I CB 1.924 39.646 38.000 -0.462 0.000 1.232 103 I HN 0.108 nan 8.210 nan 0.000 0.435 104 M N 6.672 126.312 119.600 0.066 0.000 2.413 104 M HA 0.496 4.975 4.480 -0.001 0.000 0.287 104 M C -2.350 174.115 176.300 0.274 0.000 1.186 104 M CA -0.559 54.858 55.300 0.194 0.000 0.927 104 M CB 2.120 34.771 32.600 0.085 0.000 1.715 104 M HN 0.493 nan 8.290 nan 0.000 0.478 105 L N 4.793 126.224 121.223 0.346 0.000 2.329 105 L HA 0.648 4.988 4.340 -0.001 0.000 0.279 105 L C -1.158 175.887 176.870 0.291 0.000 1.014 105 L CA -0.715 54.317 54.840 0.320 0.000 0.814 105 L CB 2.178 44.401 42.059 0.274 0.000 1.257 105 L HN 0.674 nan 8.230 nan 0.000 0.424 106 I N 3.209 123.911 120.570 0.221 0.000 2.406 106 I HA 0.302 4.472 4.170 -0.001 0.000 0.290 106 I C -0.231 175.752 176.117 -0.224 0.000 0.999 106 I CA -0.553 60.763 61.300 0.027 0.000 1.124 106 I CB 1.963 39.954 38.000 -0.016 0.000 1.289 106 I HN 0.482 nan 8.210 nan 0.000 0.441 107 K N 7.089 127.126 120.400 -0.605 0.000 2.201 107 K HA 0.513 4.833 4.320 -0.001 0.000 0.278 107 K C -0.824 175.440 176.600 -0.559 0.000 1.027 107 K CA -0.550 55.051 56.287 -1.143 0.000 0.909 107 K CB 0.877 32.506 32.500 -1.451 0.000 1.062 107 K HN 0.544 nan 8.250 nan 0.000 0.465 108 L N 3.443 124.381 121.223 -0.476 0.000 2.439 108 L HA 0.031 4.370 4.340 -0.001 0.000 0.269 108 L C 1.747 178.483 176.870 -0.223 0.000 1.179 108 L CA -0.245 54.436 54.840 -0.265 0.000 0.828 108 L CB 1.329 43.275 42.059 -0.189 0.000 1.106 108 L HN 0.890 nan 8.230 nan 0.000 0.467 109 S N 0.225 115.838 115.700 -0.145 0.000 2.399 109 S HA -0.068 4.401 4.470 -0.001 0.000 0.231 109 S C 0.653 175.200 174.600 -0.088 0.000 1.022 109 S CA 0.563 58.699 58.200 -0.108 0.000 0.983 109 S CB -0.208 62.949 63.200 -0.072 0.000 0.803 109 S HN 0.729 nan 8.310 nan 0.000 0.480 110 S N 0.685 116.336 115.700 -0.081 0.000 2.546 110 S HA 0.681 5.150 4.470 -0.001 0.000 0.274 110 S C -3.480 171.085 174.600 -0.060 0.000 1.121 110 S CA -1.849 56.316 58.200 -0.059 0.000 0.887 110 S CB 1.425 64.605 63.200 -0.034 0.000 1.094 110 S HN 0.024 nan 8.310 nan 0.000 0.474 111 P HA 0.304 nan 4.420 nan 0.000 0.265 111 P C -0.170 177.118 177.300 -0.019 0.000 1.193 111 P CA 0.019 63.102 63.100 -0.030 0.000 0.765 111 P CB 0.063 31.759 31.700 -0.008 0.000 0.823 112 A N 3.523 126.333 122.820 -0.017 0.000 2.507 112 A HA 0.157 4.477 4.320 -0.001 0.000 0.235 112 A C 0.117 177.703 177.584 0.003 0.000 1.070 112 A CA -0.173 51.859 52.037 -0.008 0.000 0.768 112 A CB -0.142 18.855 19.000 -0.005 0.000 1.011 112 A HN 0.409 nan 8.150 nan 0.000 0.502 113 V N 4.143 124.060 119.914 0.005 0.000 2.455 113 V HA 0.117 4.237 4.120 -0.001 0.000 0.273 113 V C 0.193 176.294 176.094 0.013 0.000 1.045 113 V CA -0.341 61.965 62.300 0.010 0.000 0.976 113 V CB 0.563 32.393 31.823 0.011 0.000 0.993 113 V HN 0.589 nan 8.190 nan 0.000 0.475 114 I N 6.281 126.861 120.570 0.017 0.000 2.395 114 I HA 0.435 4.604 4.170 -0.001 0.000 0.289 114 I C 0.264 176.393 176.117 0.019 0.000 1.023 114 I CA 0.309 61.622 61.300 0.022 0.000 1.350 114 I CB 0.876 38.893 38.000 0.027 0.000 1.409 114 I HN 1.001 nan 8.210 nan 0.000 0.507 115 N N 3.922 122.634 118.700 0.019 0.000 3.441 115 N HA 0.313 5.053 4.740 -0.001 0.000 0.313 115 N C 0.071 175.591 175.510 0.015 0.000 1.526 115 N CA -0.150 52.909 53.050 0.016 0.000 0.871 115 N CB 0.265 38.759 38.487 0.012 0.000 1.779 115 N HN 0.271 nan 8.380 nan 0.000 0.529 116 A N -0.926 121.900 122.820 0.011 0.000 2.067 116 A HA 0.061 4.380 4.320 -0.001 0.000 0.219 116 A C 1.578 179.163 177.584 0.001 0.000 1.158 116 A CA 1.286 53.328 52.037 0.008 0.000 0.661 116 A CB -0.545 18.457 19.000 0.004 0.000 0.801 116 A HN 0.507 nan 8.150 nan 0.000 0.452 117 R N -1.876 118.624 120.500 0.001 0.000 2.344 117 R HA 0.285 4.624 4.340 -0.001 0.000 0.209 117 R C -0.615 175.681 176.300 -0.008 0.000 0.886 117 R CA 0.395 56.490 56.100 -0.007 0.000 1.040 117 R CB 0.752 31.050 30.300 -0.003 0.000 1.114 117 R HN 0.210 nan 8.270 nan 0.000 0.547 118 V N 0.051 119.967 119.914 0.003 0.000 2.443 118 V HA 0.598 4.717 4.120 -0.001 0.000 0.293 118 V C -0.513 175.600 176.094 0.033 0.000 1.021 118 V CA -0.609 61.698 62.300 0.011 0.000 0.848 118 V CB 1.598 33.423 31.823 0.004 0.000 0.998 118 V HN 0.065 nan 8.190 nan 0.000 0.424 119 S N 2.489 118.224 115.700 0.059 0.000 2.625 119 S HA 0.755 5.225 4.470 -0.001 0.000 0.271 119 S C -0.225 174.454 174.600 0.131 0.000 1.161 119 S CA -0.195 58.055 58.200 0.084 0.000 0.820 119 S CB 2.293 65.543 63.200 0.084 0.000 1.137 119 S HN 0.961 nan 8.310 nan 0.000 0.470 120 T N 0.443 115.065 114.554 0.112 0.000 2.913 120 T HA 0.695 5.045 4.350 -0.001 0.000 0.287 120 T C -0.337 174.419 174.700 0.093 0.000 1.008 120 T CA -0.486 61.677 62.100 0.105 0.000 1.067 120 T CB 0.902 69.810 68.868 0.067 0.000 0.996 120 T HN 0.410 nan 8.240 nan 0.000 0.513 121 I N 1.536 122.117 120.570 0.018 0.000 2.412 121 I HA 0.427 4.596 4.170 -0.001 0.000 0.296 121 I C 0.052 176.120 176.117 -0.080 0.000 0.987 121 I CA -0.370 60.846 61.300 -0.140 0.000 1.180 121 I CB 1.743 39.436 38.000 -0.511 0.000 1.340 121 I HN 0.832 nan 8.210 nan 0.000 0.455 122 S N 6.970 122.625 115.700 -0.074 0.000 2.549 122 S HA 0.345 4.815 4.470 -0.001 0.000 0.283 122 S C 0.117 174.696 174.600 -0.035 0.000 1.320 122 S CA -0.477 57.700 58.200 -0.038 0.000 1.058 122 S CB 0.072 63.255 63.200 -0.028 0.000 0.882 122 S HN 0.481 nan 8.310 nan 0.000 0.498 123 L N 4.540 125.758 121.223 -0.009 0.000 2.473 123 L HA 0.251 4.591 4.340 -0.001 0.000 0.268 123 L C -1.820 175.070 176.870 0.033 0.000 1.215 123 L CA -1.776 53.072 54.840 0.013 0.000 0.823 123 L CB -0.030 42.038 42.059 0.015 0.000 1.099 123 L HN 0.374 nan 8.230 nan 0.000 0.483 124 P HA 0.115 nan 4.420 nan 0.000 0.276 124 P C -0.677 176.736 177.300 0.188 0.000 1.230 124 P CA -0.321 62.845 63.100 0.110 0.000 0.776 124 P CB 0.950 32.742 31.700 0.152 0.000 0.888 128 P HA 0.451 nan 4.420 nan 0.000 0.272 128 P C -2.609 174.466 177.300 -0.375 0.000 1.223 128 P CA -0.958 61.779 63.100 -0.603 0.000 0.784 128 P CB -0.444 30.942 31.700 -0.523 0.000 0.923 129 P HA 0.208 nan 4.420 nan 0.000 0.268 129 P C -0.584 176.599 177.300 -0.195 0.000 1.205 129 P CA 0.151 63.088 63.100 -0.271 0.000 0.771 129 P CB 0.317 31.774 31.700 -0.405 0.000 0.858 133 G N 0.718 109.507 108.800 -0.019 0.000 2.234 133 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.235 133 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.235 133 G C 0.531 175.417 174.900 -0.023 0.000 0.997 133 G CA 0.546 45.633 45.100 -0.022 0.000 0.623 133 G HN 1.719 nan 8.290 nan 0.000 0.514 134 T N 1.624 116.164 114.554 -0.023 0.000 2.888 134 T HA 0.403 4.752 4.350 -0.001 0.000 0.301 134 T C 0.280 174.965 174.700 -0.026 0.000 1.001 134 T CA 0.406 62.492 62.100 -0.022 0.000 1.147 134 T CB 1.627 70.480 68.868 -0.026 0.000 0.931 134 T HN 0.421 nan 8.240 nan 0.000 0.541 135 E N 1.377 121.567 120.200 -0.017 0.000 2.289 135 E HA 0.315 4.664 4.350 -0.001 0.000 0.278 135 E C -0.759 175.833 176.600 -0.014 0.000 1.032 135 E CA -0.599 55.792 56.400 -0.014 0.000 0.854 135 E CB 0.427 30.134 29.700 0.012 0.000 1.046 135 E HN 0.656 nan 8.360 nan 0.000 0.409 136 c N 3.603 122.185 118.600 -0.030 0.000 2.667 136 c HA 0.502 5.072 4.570 -0.001 0.000 0.323 136 c C -0.699 173.383 174.090 -0.012 0.000 1.214 136 c CA -0.938 55.373 56.329 -0.031 0.000 1.721 136 c CB 0.891 43.359 42.510 -0.070 0.000 2.275 136 c HN 0.700 nan 8.230 nan 0.000 0.491 137 L N 2.632 123.856 121.223 0.001 0.000 2.272 137 L HA 0.694 5.034 4.340 -0.001 0.000 0.289 137 L C -0.732 176.130 176.870 -0.014 0.000 1.032 137 L CA 0.160 55.013 54.840 0.021 0.000 0.810 137 L CB 0.216 42.314 42.059 0.065 0.000 1.205 137 L HN 0.561 nan 8.230 nan 0.000 0.422 138 I N 4.249 124.795 120.570 -0.040 0.000 2.474 138 I HA 0.634 4.804 4.170 -0.001 0.000 0.294 138 I C -0.329 175.744 176.117 -0.074 0.000 1.005 138 I CA -0.379 60.888 61.300 -0.054 0.000 1.113 138 I CB 2.038 39.997 38.000 -0.070 0.000 1.289 138 I HN 0.735 nan 8.210 nan 0.000 0.436 139 S N 3.174 118.833 115.700 -0.068 0.000 2.579 139 S HA 1.010 5.480 4.470 -0.001 0.000 0.272 139 S C -0.561 173.937 174.600 -0.170 0.000 1.141 139 S CA -0.647 57.455 58.200 -0.163 0.000 0.843 139 S CB 2.511 65.597 63.200 -0.190 0.000 1.122 139 S HN 1.172 nan 8.310 nan 0.000 0.468 140 G N -0.327 108.280 108.800 -0.322 0.000 2.320 140 G HA2 0.360 4.320 3.960 -0.001 0.000 0.297 140 G HA3 0.360 4.320 3.960 -0.001 0.000 0.297 140 G C -1.560 173.127 174.900 -0.355 0.000 1.344 140 G CA -0.815 44.126 45.100 -0.265 0.000 0.851 140 G HN 0.662 nan 8.290 nan 0.000 0.567 141 W N 1.391 122.682 121.300 -0.015 0.000 2.937 141 W HA 0.433 5.092 4.660 -0.001 0.000 0.435 141 W C 0.974 177.461 176.519 -0.054 0.000 0.912 141 W CA -0.208 57.093 57.345 -0.073 0.000 2.209 141 W CB 0.935 30.308 29.460 -0.145 0.000 1.144 141 W HN 0.813 nan 8.180 nan 0.000 0.762 142 G N 1.170 110.046 108.800 0.127 0.000 2.616 142 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.268 142 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.268 142 G C 0.100 175.022 174.900 0.037 0.000 1.213 142 G CA -0.414 44.773 45.100 0.144 0.000 0.926 142 G HN -0.015 nan 8.290 nan 0.000 0.523 143 N N -0.919 117.727 118.700 -0.090 0.000 2.294 143 N HA -0.049 4.691 4.740 -0.001 0.000 0.248 143 N C 1.633 176.977 175.510 -0.277 0.000 1.242 143 N CA 0.854 53.566 53.050 -0.564 0.000 0.848 143 N CB 0.967 39.121 38.487 -0.555 0.000 1.084 143 N HN 0.503 nan 8.380 nan 0.000 0.457 144 T N 0.368 114.759 114.554 -0.271 0.000 3.060 144 T HA 0.216 4.566 4.350 -0.001 0.000 0.249 144 T C 0.557 175.202 174.700 -0.091 0.000 1.079 144 T CA -0.103 61.916 62.100 -0.134 0.000 1.013 144 T CB 0.157 68.973 68.868 -0.088 0.000 0.975 144 T HN 0.185 nan 8.240 nan 0.000 0.518 145 L N 1.495 122.652 121.223 -0.109 0.000 2.346 145 L HA 0.526 4.865 4.340 -0.001 0.000 0.274 145 L C 1.246 178.084 176.870 -0.053 0.000 1.007 145 L CA -0.255 54.567 54.840 -0.030 0.000 0.818 145 L CB 1.642 43.714 42.059 0.021 0.000 1.284 145 L HN 0.124 nan 8.230 nan 0.000 0.424 146 S N 2.184 117.861 115.700 -0.038 0.000 2.419 146 S HA 0.042 4.511 4.470 -0.001 0.000 0.233 146 S C 0.137 174.446 174.600 -0.485 0.000 1.016 146 S CA 1.194 59.243 58.200 -0.252 0.000 0.974 146 S CB -0.101 62.922 63.200 -0.295 0.000 0.786 146 S HN 0.388 nan 8.310 nan 0.000 0.492 147 F N 0.269 120.298 119.950 0.132 0.000 2.529 147 F HA 0.609 5.135 4.527 -0.001 0.000 0.320 147 F C 0.992 176.836 175.800 0.073 0.000 1.118 147 F CA -0.375 57.701 58.000 0.127 0.000 0.915 147 F CB 1.282 40.344 39.000 0.104 0.000 1.161 147 F HN 0.233 nan 8.300 nan 0.000 0.445 148 G N 1.422 110.359 108.800 0.229 0.000 2.547 148 G HA2 0.147 4.107 3.960 -0.001 0.000 0.271 148 G HA3 0.147 4.107 3.960 -0.001 0.000 0.271 148 G C -0.674 174.278 174.900 0.085 0.000 1.209 148 G CA -0.165 45.026 45.100 0.151 0.000 0.959 148 G HN 1.342 nan 8.290 nan 0.000 0.563 149 A N -1.131 121.728 122.820 0.065 0.000 2.437 149 A HA 0.812 5.132 4.320 -0.001 0.000 0.292 149 A C -0.263 177.274 177.584 -0.078 0.000 1.173 149 A CA 0.926 52.965 52.037 0.004 0.000 0.785 149 A CB 2.024 21.136 19.000 0.186 0.000 1.351 149 A HN 1.947 nan 8.150 nan 0.000 0.431 150 D N -0.642 119.622 120.400 -0.227 0.000 3.345 150 D HA -0.016 4.624 4.640 -0.001 0.000 0.124 150 D C -2.052 174.085 176.300 -0.273 0.000 0.894 150 D CA -0.041 53.878 54.000 -0.136 0.000 1.940 150 D CB -0.752 39.998 40.800 -0.083 0.000 0.840 150 D HN 0.373 nan 8.370 nan 0.000 0.885 151 Y N 2.261 122.574 120.300 0.022 0.000 2.425 151 Y HA 0.401 4.951 4.550 -0.001 0.000 0.347 151 Y C -1.439 174.477 175.900 0.027 0.000 0.976 151 Y CA -1.276 56.834 58.100 0.016 0.000 1.190 151 Y CB 0.735 39.195 38.460 0.000 0.000 1.136 151 Y HN 0.058 nan 8.280 nan 0.000 0.517 152 P HA 0.030 nan 4.420 nan 0.000 0.269 152 P C -0.026 177.376 177.300 0.171 0.000 1.209 152 P CA -0.047 63.119 63.100 0.111 0.000 0.776 152 P CB 1.247 32.990 31.700 0.072 0.000 0.876 153 D N 0.355 120.832 120.400 0.129 0.000 2.213 153 D HA -0.031 4.609 4.640 -0.001 0.000 0.205 153 D C 0.148 176.571 176.300 0.204 0.000 0.961 153 D CA 1.006 55.082 54.000 0.126 0.000 0.853 153 D CB 0.303 41.146 40.800 0.071 0.000 0.967 153 D HN 0.548 nan 8.370 nan 0.000 0.496 154 E N 0.865 121.128 120.200 0.105 0.000 2.249 154 E HA 0.216 4.565 4.350 -0.001 0.000 0.280 154 E C -0.277 176.201 176.600 -0.203 0.000 1.016 154 E CA -0.891 55.445 56.400 -0.107 0.000 0.830 154 E CB 1.923 31.541 29.700 -0.136 0.000 1.081 154 E HN -0.083 nan 8.360 nan 0.000 0.395 155 L N 3.674 124.583 121.223 -0.524 0.000 2.540 155 L HA -0.023 4.316 4.340 -0.001 0.000 0.276 155 L C -0.348 176.212 176.870 -0.517 0.000 1.212 155 L CA 0.697 54.988 54.840 -0.915 0.000 0.893 155 L CB -0.010 41.546 42.059 -0.838 0.000 1.138 155 L HN 0.331 nan 8.230 nan 0.000 0.491 156 K N 4.075 124.171 120.400 -0.508 0.000 2.185 156 K HA 0.604 4.923 4.320 -0.001 0.000 0.240 156 K C -0.975 175.374 176.600 -0.418 0.000 0.983 156 K CA -0.439 55.630 56.287 -0.364 0.000 0.873 156 K CB 1.617 33.964 32.500 -0.255 0.000 1.118 156 K HN 0.659 nan 8.250 nan 0.000 0.441 157 c N 0.953 119.223 118.600 -0.550 0.000 2.994 157 c HA 0.660 5.230 4.570 -0.001 0.000 0.305 157 c C -1.289 172.422 174.090 -0.632 0.000 1.251 157 c CA -0.861 55.089 56.329 -0.632 0.000 1.478 157 c CB 1.665 43.634 42.510 -0.902 0.000 1.922 157 c HN 0.766 nan 8.230 nan 0.000 0.472 158 L N 2.447 123.510 121.223 -0.267 0.000 2.493 158 L HA 0.558 4.897 4.340 -0.001 0.000 0.265 158 L C -1.532 175.409 176.870 0.117 0.000 0.954 158 L CA 0.139 54.982 54.840 0.004 0.000 0.844 158 L CB 1.703 43.786 42.059 0.040 0.000 1.302 158 L HN 0.617 nan 8.230 nan 0.000 0.405 159 D N 4.753 125.305 120.400 0.253 0.000 2.249 159 D HA 0.697 5.337 4.640 -0.001 0.000 0.246 159 D C -0.538 175.892 176.300 0.217 0.000 1.114 159 D CA 0.167 54.285 54.000 0.196 0.000 0.854 159 D CB 1.946 42.868 40.800 0.204 0.000 1.132 159 D HN 0.767 nan 8.370 nan 0.000 0.461 160 A N 3.411 126.265 122.820 0.057 0.000 2.574 160 A HA 0.652 4.971 4.320 -0.001 0.000 0.297 160 A C -2.930 174.523 177.584 -0.218 0.000 1.062 160 A CA -1.288 50.666 52.037 -0.139 0.000 0.686 160 A CB 2.500 21.389 19.000 -0.185 0.000 1.285 160 A HN 0.276 nan 8.150 nan 0.000 0.403 161 P HA 0.450 nan 4.420 nan 0.000 0.290 161 P C -0.383 176.802 177.300 -0.192 0.000 1.275 161 P CA -0.326 62.653 63.100 -0.203 0.000 0.841 161 P CB 1.473 33.067 31.700 -0.176 0.000 1.042 162 V N 3.967 123.831 119.914 -0.083 0.000 2.599 162 V HA -0.027 4.092 4.120 -0.001 0.000 0.300 162 V C 1.133 177.219 176.094 -0.014 0.000 1.034 162 V CA 0.294 62.596 62.300 0.003 0.000 1.115 162 V CB -0.499 31.385 31.823 0.100 0.000 0.934 162 V HN 0.369 nan 8.190 nan 0.000 0.485 163 L N 4.203 125.424 121.223 -0.002 0.000 2.439 163 L HA 0.409 4.748 4.340 -0.001 0.000 0.259 163 L C 1.049 177.940 176.870 0.036 0.000 1.129 163 L CA -0.494 54.343 54.840 -0.004 0.000 0.803 163 L CB 1.208 43.256 42.059 -0.018 0.000 1.161 163 L HN 0.820 nan 8.230 nan 0.000 0.462 164 T N -2.344 112.222 114.554 0.021 0.000 2.856 164 T HA -0.016 4.334 4.350 -0.001 0.000 0.306 164 T C 0.740 175.467 174.700 0.044 0.000 1.062 164 T CA -0.339 61.778 62.100 0.027 0.000 1.083 164 T CB 1.076 69.953 68.868 0.014 0.000 0.984 164 T HN 0.732 nan 8.240 nan 0.000 0.542 165 Q N 1.205 121.033 119.800 0.047 0.000 2.135 165 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 165 Q C 2.328 178.358 176.000 0.049 0.000 0.981 165 Q CA 1.673 57.511 55.803 0.058 0.000 0.856 165 Q CB -0.708 28.057 28.738 0.046 0.000 0.902 165 Q HN 0.938 nan 8.270 nan 0.000 0.425 166 A N 0.726 123.566 122.820 0.033 0.000 1.898 166 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 166 A C 1.773 179.371 177.584 0.022 0.000 1.181 166 A CA 1.621 53.673 52.037 0.026 0.000 0.620 166 A CB -0.498 18.512 19.000 0.017 0.000 0.819 166 A HN 0.543 nan 8.150 nan 0.000 0.442 167 E N -1.116 119.094 120.200 0.018 0.000 2.077 167 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 167 E C 2.057 178.662 176.600 0.009 0.000 0.989 167 E CA 1.170 57.574 56.400 0.006 0.000 0.800 167 E CB -0.373 29.328 29.700 0.001 0.000 0.746 167 E HN 0.672 nan 8.360 nan 0.000 0.452 168 c N 1.187 119.810 118.600 0.037 0.000 2.446 168 c HA -0.097 4.473 4.570 -0.001 0.000 0.277 168 c C 2.271 176.421 174.090 0.100 0.000 1.275 168 c CA 0.897 57.268 56.329 0.070 0.000 1.727 168 c CB -0.520 42.041 42.510 0.086 0.000 2.010 168 c HN 0.313 nan 8.230 nan 0.000 0.486 169 K N 0.622 121.070 120.400 0.080 0.000 2.103 169 K HA -0.000 4.319 4.320 -0.001 0.000 0.204 169 K C 2.184 178.816 176.600 0.054 0.000 1.052 169 K CA 1.356 57.696 56.287 0.088 0.000 0.945 169 K CB -0.312 32.232 32.500 0.072 0.000 0.722 169 K HN 0.524 nan 8.250 nan 0.000 0.443 170 A N 1.010 123.841 122.820 0.018 0.000 2.067 170 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 170 A C 2.086 179.629 177.584 -0.069 0.000 1.158 170 A CA 1.375 53.405 52.037 -0.011 0.000 0.661 170 A CB -0.252 18.740 19.000 -0.013 0.000 0.801 170 A HN 0.117 nan 8.150 nan 0.000 0.452 171 S N -1.880 113.746 115.700 -0.123 0.000 2.414 171 S HA 0.036 4.505 4.470 -0.001 0.000 0.227 171 S C -0.179 174.055 174.600 -0.611 0.000 1.022 171 S CA 0.702 58.675 58.200 -0.378 0.000 0.958 171 S CB -0.206 62.717 63.200 -0.461 0.000 0.797 171 S HN 0.617 nan 8.310 nan 0.000 0.493 172 Y N 0.723 121.006 120.300 -0.028 0.000 2.490 172 Y HA 0.375 4.924 4.550 -0.001 0.000 0.346 172 Y C -2.964 172.967 175.900 0.051 0.000 1.023 172 Y CA -3.078 55.022 58.100 -0.001 0.000 1.142 172 Y CB 0.171 38.641 38.460 0.017 0.000 1.126 172 Y HN 0.010 nan 8.280 nan 0.000 0.647 173 P HA 0.116 nan 4.420 nan 0.000 0.263 173 P C 1.073 178.446 177.300 0.122 0.000 1.195 173 P CA 1.542 64.706 63.100 0.105 0.000 0.762 173 P CB 0.792 32.532 31.700 0.068 0.000 0.799 174 G N 3.082 111.945 108.800 0.105 0.000 2.179 174 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.260 174 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.260 174 G C 0.975 175.936 174.900 0.102 0.000 0.977 174 G CA 0.355 45.508 45.100 0.088 0.000 0.641 174 G HN 0.541 nan 8.290 nan 0.000 0.533 175 K N -0.630 119.866 120.400 0.159 0.000 2.370 175 K HA 0.336 4.655 4.320 -0.001 0.000 0.194 175 K C 0.715 177.448 176.600 0.221 0.000 1.070 175 K CA -0.030 56.365 56.287 0.180 0.000 0.998 175 K CB 0.548 33.216 32.500 0.280 0.000 0.911 175 K HN 0.320 nan 8.250 nan 0.000 0.533 176 I N 3.527 124.222 120.570 0.208 0.000 2.301 176 I HA 0.037 4.207 4.170 -0.001 0.000 0.292 176 I C 0.837 177.038 176.117 0.141 0.000 1.046 176 I CA 0.124 61.539 61.300 0.192 0.000 1.282 176 I CB 0.378 38.475 38.000 0.162 0.000 1.409 176 I HN 0.125 nan 8.210 nan 0.000 0.484 177 T N 2.232 116.872 114.554 0.143 0.000 2.862 177 T HA 0.259 4.608 4.350 -0.001 0.000 0.276 177 T C 1.153 175.917 174.700 0.107 0.000 0.974 177 T CA -0.657 61.507 62.100 0.106 0.000 0.966 177 T CB 1.006 69.930 68.868 0.093 0.000 1.072 177 T HN 0.412 nan 8.240 nan 0.000 0.538 178 N N 0.745 119.490 118.700 0.076 0.000 2.430 178 N HA -0.092 4.648 4.740 -0.001 0.000 0.186 178 N C 1.838 177.400 175.510 0.088 0.000 1.032 178 N CA 1.362 54.449 53.050 0.061 0.000 0.893 178 N CB -0.477 38.023 38.487 0.022 0.000 0.957 178 N HN 0.799 nan 8.380 nan 0.000 0.442 179 S N -1.213 114.567 115.700 0.133 0.000 2.575 179 S HA 0.203 4.673 4.470 -0.001 0.000 0.215 179 S C 0.655 175.418 174.600 0.272 0.000 0.966 179 S CA -0.203 58.126 58.200 0.214 0.000 0.911 179 S CB 0.100 63.453 63.200 0.255 0.000 0.780 179 S HN 0.068 nan 8.310 nan 0.000 0.514 180 M N 1.581 121.330 119.600 0.249 0.000 2.528 180 M HA 0.690 5.170 4.480 -0.001 0.000 0.321 180 M C -0.939 175.586 176.300 0.375 0.000 1.153 180 M CA -1.041 54.431 55.300 0.287 0.000 0.951 180 M CB 2.010 34.730 32.600 0.198 0.000 1.705 180 M HN 0.318 nan 8.290 nan 0.000 0.451 181 F N -0.683 119.308 119.950 0.068 0.000 2.685 181 F HA 0.839 5.366 4.527 -0.001 0.000 0.315 181 F C -1.700 174.144 175.800 0.072 0.000 1.126 181 F CA -1.865 56.167 58.000 0.052 0.000 0.950 181 F CB 0.708 39.735 39.000 0.045 0.000 1.360 181 F HN 0.519 nan 8.300 nan 0.000 0.469 182 c N 1.501 120.063 118.600 -0.063 0.000 2.411 182 c HA 0.844 5.414 4.570 -0.001 0.000 0.330 182 c C -0.443 173.541 174.090 -0.177 0.000 1.224 182 c CA -0.762 55.488 56.329 -0.132 0.000 1.770 182 c CB 1.032 43.523 42.510 -0.032 0.000 2.297 182 c HN 0.652 nan 8.230 nan 0.000 0.507 183 V N 3.681 123.499 119.914 -0.160 0.000 2.398 183 V HA 0.354 4.473 4.120 -0.001 0.000 0.282 183 V C -0.948 175.040 176.094 -0.177 0.000 1.014 183 V CA -0.219 61.930 62.300 -0.252 0.000 0.838 183 V CB 0.416 31.908 31.823 -0.552 0.000 1.018 183 V HN 0.716 nan 8.190 nan 0.000 0.432 184 F N 4.247 124.208 119.950 0.018 0.000 2.405 184 F HA 0.448 4.975 4.527 -0.001 0.000 0.355 184 F C 1.317 177.129 175.800 0.020 0.000 1.121 184 F CA -0.728 57.284 58.000 0.019 0.000 1.112 184 F CB 1.063 40.077 39.000 0.024 0.000 1.126 184 F HN 0.290 nan 8.300 nan 0.000 0.481 185 L N 2.055 123.365 121.223 0.145 0.000 2.187 185 L HA -0.199 4.140 4.340 -0.001 0.000 0.213 185 L C 2.188 179.124 176.870 0.109 0.000 1.100 185 L CA 1.427 56.322 54.840 0.090 0.000 0.765 185 L CB -0.440 41.647 42.059 0.046 0.000 0.904 185 L HN 0.713 nan 8.230 nan 0.000 0.437 186 E N 0.777 121.062 120.200 0.142 0.000 2.494 186 E HA 0.140 4.489 4.350 -0.001 0.000 0.193 186 E C 0.686 177.348 176.600 0.104 0.000 1.074 186 E CA 0.383 56.843 56.400 0.100 0.000 0.867 186 E CB -0.053 29.693 29.700 0.077 0.000 0.924 186 E HN 0.277 nan 8.360 nan 0.000 0.502 187 G N 2.290 111.178 108.800 0.147 0.000 3.445 187 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.634 187 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.634 187 G C -0.593 174.364 174.900 0.095 0.000 0.909 187 G CA -0.063 45.127 45.100 0.148 0.000 0.740 187 G HN 0.295 nan 8.290 nan 0.000 0.441 188 K N 0.652 121.081 120.400 0.049 0.000 7.008 188 K HA -0.064 4.256 4.320 -0.001 0.000 0.643 188 K C -0.174 176.568 176.600 0.237 0.000 2.544 188 K CA 1.655 58.008 56.287 0.110 0.000 1.902 188 K CB -0.040 32.456 32.500 -0.005 0.000 1.909 188 K HN 1.135 nan 8.250 nan 0.000 0.285 189 D N -0.404 120.082 120.400 0.144 0.000 2.808 189 D HA 0.203 4.843 4.640 -0.001 0.000 0.294 189 D C -1.150 175.184 176.300 0.057 0.000 1.278 189 D CA 0.161 54.224 54.000 0.106 0.000 0.756 189 D CB 1.009 41.841 40.800 0.054 0.000 1.271 189 D HN 0.373 nan 8.370 nan 0.000 0.425 190 S N -0.463 115.269 115.700 0.055 0.000 2.707 190 S HA 0.825 5.295 4.470 -0.001 0.000 0.276 190 S C 0.024 174.610 174.600 -0.024 0.000 1.179 190 S CA -0.503 57.715 58.200 0.030 0.000 0.992 190 S CB 1.663 64.914 63.200 0.084 0.000 1.030 190 S HN 0.724 nan 8.310 nan 0.000 0.554 191 c N -0.508 118.086 118.600 -0.011 0.000 3.316 191 c HA 0.537 5.107 4.570 -0.001 0.000 0.360 191 c C -1.266 172.851 174.090 0.046 0.000 1.560 191 c CA -0.498 55.817 56.329 -0.023 0.000 1.229 191 c CB 1.074 43.551 42.510 -0.055 0.000 1.823 191 c HN 0.998 nan 8.230 nan 0.000 0.440 192 Q N 0.867 120.715 119.800 0.080 0.000 2.304 192 Q HA 0.324 4.663 4.340 -0.001 0.000 0.301 192 Q C 0.768 176.915 176.000 0.246 0.000 1.063 192 Q CA 1.443 57.346 55.803 0.166 0.000 0.947 192 Q CB 0.062 28.918 28.738 0.196 0.000 1.201 192 Q HN 0.644 nan 8.270 nan 0.000 0.389 193 R N 1.451 122.063 120.500 0.186 0.000 3.426 193 R HA -0.212 4.127 4.340 -0.001 0.000 0.478 193 R C -0.033 176.367 176.300 0.165 0.000 0.673 193 R CA 1.236 57.428 56.100 0.152 0.000 1.455 193 R CB -1.023 29.338 30.300 0.100 0.000 2.122 193 R HN 0.760 nan 8.270 nan 0.000 0.418 194 D N 0.467 120.956 120.400 0.149 0.000 2.317 194 D HA 0.115 4.754 4.640 -0.001 0.000 0.211 194 D C 0.787 177.167 176.300 0.134 0.000 0.966 194 D CA 1.110 55.190 54.000 0.134 0.000 0.876 194 D CB -0.054 40.799 40.800 0.089 0.000 0.927 194 D HN 0.509 nan 8.370 nan 0.000 0.519 195 A N -0.298 122.609 122.820 0.145 0.000 2.520 195 A HA 0.395 4.715 4.320 -0.001 0.000 0.235 195 A C 1.615 179.225 177.584 0.044 0.000 1.065 195 A CA 0.871 52.986 52.037 0.130 0.000 0.764 195 A CB 0.114 19.274 19.000 0.266 0.000 1.002 195 A HN 0.348 nan 8.150 nan 0.000 0.502 196 G N 0.955 109.760 108.800 0.008 0.000 2.268 196 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.240 196 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.240 196 G C 1.013 175.942 174.900 0.048 0.000 1.010 196 G CA 0.590 45.679 45.100 -0.017 0.000 0.618 196 G HN 1.997 nan 8.290 nan 0.000 0.516 197 G N 0.599 109.451 108.800 0.086 0.000 2.616 197 G HA2 0.622 4.581 3.960 -0.001 0.000 0.268 197 G HA3 0.622 4.581 3.960 -0.001 0.000 0.268 197 G C -2.427 172.543 174.900 0.117 0.000 1.213 197 G CA -0.451 44.712 45.100 0.106 0.000 0.926 197 G HN 0.327 nan 8.290 nan 0.000 0.523 198 P HA 0.378 nan 4.420 nan 0.000 0.288 198 P C -0.709 176.622 177.300 0.052 0.000 1.267 198 P CA -0.601 62.560 63.100 0.100 0.000 0.815 198 P CB 1.814 33.609 31.700 0.159 0.000 0.989 199 V N 3.957 123.875 119.914 0.007 0.000 2.334 199 V HA 0.277 4.397 4.120 -0.001 0.000 0.281 199 V C 0.081 176.154 176.094 -0.036 0.000 1.016 199 V CA -0.595 61.660 62.300 -0.076 0.000 0.832 199 V CB 1.627 33.318 31.823 -0.220 0.000 0.999 199 V HN 0.254 nan 8.190 nan 0.000 0.439 200 V N 4.242 124.135 119.914 -0.036 0.000 2.417 200 V HA 0.461 4.581 4.120 -0.001 0.000 0.291 200 V C -0.254 175.824 176.094 -0.026 0.000 1.024 200 V CA -0.346 61.924 62.300 -0.050 0.000 0.861 200 V CB 1.746 33.522 31.823 -0.079 0.000 0.985 200 V HN 0.975 nan 8.190 nan 0.000 0.436 201 c N 3.637 122.220 118.600 -0.029 0.000 2.364 201 c HA 0.429 4.999 4.570 -0.001 0.000 0.324 201 c C 0.751 174.826 174.090 -0.025 0.000 1.234 201 c CA -1.186 55.130 56.329 -0.021 0.000 1.417 201 c CB 0.012 42.510 42.510 -0.020 0.000 2.101 201 c HN 1.077 nan 8.230 nan 0.000 0.466 202 N N 1.874 120.566 118.700 -0.014 0.000 2.714 202 N HA -0.179 4.560 4.740 -0.001 0.000 0.252 202 N C 1.021 176.520 175.510 -0.017 0.000 1.014 202 N CA 0.880 53.923 53.050 -0.013 0.000 0.735 202 N CB -0.845 37.631 38.487 -0.019 0.000 0.924 202 N HN 1.500 nan 8.380 nan 0.000 0.540 203 G N -1.437 107.352 108.800 -0.019 0.000 2.179 203 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.260 203 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.260 203 G C -0.019 174.844 174.900 -0.062 0.000 0.977 203 G CA 0.879 45.962 45.100 -0.030 0.000 0.641 203 G HN 0.547 nan 8.290 nan 0.000 0.533 210 Q N 2.054 121.878 119.800 0.040 0.000 2.378 210 Q HA 0.630 4.970 4.340 -0.001 0.000 0.229 210 Q C 0.410 176.536 176.000 0.210 0.000 0.882 210 Q CA 1.068 56.912 55.803 0.068 0.000 0.936 210 Q CB 1.243 29.998 28.738 0.029 0.000 1.092 210 Q HN 0.774 nan 8.270 nan 0.000 0.535 211 G N -1.131 107.816 108.800 0.244 0.000 2.660 211 G HA2 0.589 4.548 3.960 -0.001 0.000 0.294 211 G HA3 0.589 4.548 3.960 -0.001 0.000 0.294 211 G C -1.732 173.303 174.900 0.225 0.000 1.369 211 G CA -0.449 44.863 45.100 0.352 0.000 0.912 211 G HN -0.082 nan 8.290 nan 0.000 0.479 212 V N 1.155 121.236 119.914 0.278 0.000 2.444 212 V HA 0.294 4.414 4.120 -0.001 0.000 0.294 212 V C 0.367 176.631 176.094 0.284 0.000 1.022 212 V CA -0.736 61.693 62.300 0.215 0.000 0.850 212 V CB 1.566 33.468 31.823 0.132 0.000 0.992 212 V HN 0.646 nan 8.190 nan 0.000 0.426 213 V N 4.370 124.458 119.914 0.291 0.000 2.539 213 V HA 0.033 4.152 4.120 -0.001 0.000 0.300 213 V C 1.064 177.191 176.094 0.055 0.000 1.019 213 V CA 1.423 63.831 62.300 0.180 0.000 1.160 213 V CB 0.591 32.514 31.823 0.168 0.000 0.901 213 V HN 1.083 nan 8.190 nan 0.000 0.481 214 S N 5.053 120.686 115.700 -0.111 0.000 3.386 214 S HA 0.417 4.886 4.470 -0.001 0.000 0.181 214 S C -0.131 174.557 174.600 0.147 0.000 0.763 214 S CA -0.004 58.275 58.200 0.131 0.000 0.847 214 S CB 0.604 63.892 63.200 0.146 0.000 0.980 214 S HN 0.879 nan 8.310 nan 0.000 0.676 215 W N 0.444 121.587 121.300 -0.263 0.000 3.003 215 W HA 0.691 5.351 4.660 -0.001 0.000 0.362 215 W C -0.473 175.850 176.519 -0.326 0.000 1.213 215 W CA -0.504 56.684 57.345 -0.261 0.000 1.157 215 W CB 0.445 29.767 29.460 -0.230 0.000 1.493 215 W HN 0.696 nan 8.180 nan 0.000 0.589 216 G N -0.359 108.461 108.800 0.033 0.000 2.451 216 G HA2 0.414 4.373 3.960 -0.001 0.000 0.292 216 G HA3 0.414 4.373 3.960 -0.001 0.000 0.292 216 G C -2.105 172.968 174.900 0.289 0.000 1.427 216 G CA -0.997 44.027 45.100 -0.128 0.000 0.792 216 G HN 0.808 nan 8.290 nan 0.000 0.498 220 c N -0.208 117.848 118.600 -0.908 0.000 3.158 220 c HA 0.696 5.265 4.570 -0.001 0.000 0.228 220 c C -1.418 172.515 174.090 -0.262 0.000 2.110 220 c CA -0.715 55.367 56.329 -0.412 0.000 1.407 220 c CB -1.625 40.729 42.510 -0.259 0.000 2.635 220 c HN 0.518 nan 8.230 nan 0.000 0.509 221 W N 0.010 121.303 121.300 -0.010 0.000 3.399 221 W HA 0.204 4.863 4.660 -0.001 0.000 0.313 221 W C -0.676 175.859 176.519 0.027 0.000 1.036 221 W CA -1.582 55.768 57.345 0.009 0.000 1.028 221 W CB 0.065 29.537 29.460 0.019 0.000 1.375 221 W HN 0.174 nan 8.180 nan 0.000 0.557 222 K N 3.125 123.673 120.400 0.245 0.000 2.491 222 K HA 0.027 4.347 4.320 -0.001 0.000 0.279 222 K C 0.944 177.612 176.600 0.112 0.000 1.026 222 K CA 1.365 57.734 56.287 0.138 0.000 1.070 222 K CB 0.079 32.627 32.500 0.079 0.000 0.887 222 K HN 0.463 nan 8.250 nan 0.000 0.481 223 N N 2.376 121.112 118.700 0.060 0.000 2.909 223 N HA -0.179 4.561 4.740 -0.001 0.000 0.242 223 N C -1.042 174.397 175.510 -0.118 0.000 0.975 223 N CA 1.069 54.106 53.050 -0.021 0.000 0.921 223 N CB -0.688 37.785 38.487 -0.025 0.000 1.112 223 N HN 0.652 nan 8.380 nan 0.000 0.581 224 R N 0.463 120.946 120.500 -0.028 0.000 2.564 224 R HA 0.275 4.614 4.340 -0.001 0.000 0.282 224 R C -2.392 173.940 176.300 0.054 0.000 1.573 224 R CA -1.075 54.975 56.100 -0.083 0.000 1.588 224 R CB 1.649 32.008 30.300 0.097 0.000 1.154 224 R HN 0.062 nan 8.270 nan 0.000 0.606 225 P HA 0.124 nan 4.420 nan 0.000 0.276 225 P C 0.203 177.494 177.300 -0.014 0.000 1.261 225 P CA -0.306 62.819 63.100 0.042 0.000 0.800 225 P CB 0.780 32.489 31.700 0.015 0.000 1.066 226 G N -0.182 108.567 108.800 -0.085 0.000 2.441 226 G HA2 0.378 4.337 3.960 -0.001 0.000 0.243 226 G HA3 0.378 4.337 3.960 -0.001 0.000 0.243 226 G C -0.466 174.076 174.900 -0.598 0.000 1.281 226 G CA -0.288 44.596 45.100 -0.360 0.000 0.854 226 G HN 0.323 nan 8.290 nan 0.000 0.560 227 V N 2.455 121.720 119.914 -1.082 0.000 2.435 227 V HA 0.472 4.592 4.120 -0.001 0.000 0.290 227 V C -0.789 174.643 176.094 -1.104 0.000 1.030 227 V CA -0.612 61.041 62.300 -1.079 0.000 0.881 227 V CB 0.788 31.591 31.823 -1.701 0.000 0.983 227 V HN 0.638 nan 8.190 nan 0.000 0.445 228 Y N 0.750 120.764 120.300 -0.478 0.000 2.536 228 Y HA 0.513 5.062 4.550 -0.001 0.000 0.347 228 Y C 0.699 176.599 175.900 -0.000 0.000 1.000 228 Y CA -0.870 57.049 58.100 -0.302 0.000 1.051 228 Y CB 1.977 40.091 38.460 -0.577 0.000 1.259 228 Y HN 0.502 nan 8.280 nan 0.000 0.468 229 T N 2.307 117.031 114.554 0.285 0.000 2.832 229 T HA 0.122 4.472 4.350 -0.001 0.000 0.296 229 T C -0.110 174.878 174.700 0.481 0.000 0.968 229 T CA -0.681 61.614 62.100 0.324 0.000 1.107 229 T CB 0.208 69.174 68.868 0.164 0.000 0.916 229 T HN 0.364 nan 8.240 nan 0.000 0.517 230 K N 4.016 124.700 120.400 0.473 0.000 2.228 230 K HA 0.182 4.502 4.320 -0.001 0.000 0.284 230 K C 1.083 177.870 176.600 0.311 0.000 1.088 230 K CA -0.308 56.154 56.287 0.293 0.000 0.941 230 K CB -0.090 32.470 32.500 0.101 0.000 1.158 230 K HN 0.375 nan 8.250 nan 0.000 0.438 231 V N 4.417 124.496 119.914 0.274 0.000 2.392 231 V HA -0.297 3.822 4.120 -0.001 0.000 0.249 231 V C 1.735 177.983 176.094 0.257 0.000 1.059 231 V CA 1.647 64.120 62.300 0.287 0.000 1.051 231 V CB -0.896 31.044 31.823 0.195 0.000 0.658 231 V HN 0.800 nan 8.190 nan 0.000 0.455 232 Y N 2.238 122.567 120.300 0.049 0.000 2.181 232 Y HA -0.279 4.271 4.550 -0.001 0.000 0.284 232 Y C 2.196 178.072 175.900 -0.041 0.000 1.179 232 Y CA 2.021 60.114 58.100 -0.011 0.000 1.179 232 Y CB -0.339 38.073 38.460 -0.080 0.000 0.973 232 Y HN 0.337 nan 8.280 nan 0.000 0.519 233 N N -1.002 117.631 118.700 -0.112 0.000 2.571 233 N HA -0.109 4.631 4.740 -0.001 0.000 0.189 233 N C -0.151 174.943 175.510 -0.694 0.000 1.154 233 N CA 1.008 53.797 53.050 -0.435 0.000 0.907 233 N CB -0.289 37.889 38.487 -0.516 0.000 0.977 233 N HN 0.521 nan 8.380 nan 0.000 0.449 234 Y N -1.909 118.372 120.300 -0.033 0.000 2.675 234 Y HA 0.290 4.839 4.550 -0.001 0.000 0.248 234 Y C 1.575 177.555 175.900 0.133 0.000 1.161 234 Y CA -0.282 57.886 58.100 0.113 0.000 1.203 234 Y CB 0.265 38.833 38.460 0.180 0.000 1.262 234 Y HN -0.202 nan 8.280 nan 0.000 0.544 235 V N 0.301 120.232 119.914 0.029 0.000 2.407 235 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 235 V C 1.545 177.632 176.094 -0.013 0.000 1.055 235 V CA 2.274 64.563 62.300 -0.019 0.000 1.049 235 V CB -0.099 31.630 31.823 -0.157 0.000 0.662 235 V HN 0.405 nan 8.190 nan 0.000 0.455 236 D N -1.504 118.888 120.400 -0.014 0.000 2.123 236 D HA -0.184 4.455 4.640 -0.001 0.000 0.200 236 D C 1.708 178.051 176.300 0.072 0.000 0.976 236 D CA 1.192 55.193 54.000 0.001 0.000 0.831 236 D CB -0.250 40.544 40.800 -0.011 0.000 0.974 236 D HN 0.667 nan 8.370 nan 0.000 0.469 237 W N 1.898 123.197 121.300 -0.001 0.000 2.358 237 W HA -0.098 4.561 4.660 -0.001 0.000 0.303 237 W C 1.996 178.508 176.519 -0.011 0.000 1.208 237 W CA 1.057 58.425 57.345 0.039 0.000 1.274 237 W CB -0.409 29.166 29.460 0.192 0.000 1.138 237 W HN -0.156 nan 8.180 nan 0.000 0.515 238 I N 0.949 121.502 120.570 -0.030 0.000 2.163 238 I HA -0.353 3.817 4.170 -0.001 0.000 0.243 238 I C 2.434 178.287 176.117 -0.441 0.000 1.085 238 I CA 1.846 62.938 61.300 -0.346 0.000 1.347 238 I CB -0.596 37.356 38.000 -0.080 0.000 1.044 238 I HN -0.070 nan 8.210 nan 0.000 0.408 239 K N 0.381 120.624 120.400 -0.263 0.000 2.057 239 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 239 K C 1.728 178.155 176.600 -0.289 0.000 1.050 239 K CA 1.481 57.613 56.287 -0.259 0.000 0.935 239 K CB -0.159 32.248 32.500 -0.154 0.000 0.715 239 K HN 0.271 nan 8.250 nan 0.000 0.439 240 D N 0.118 120.363 120.400 -0.259 0.000 2.117 240 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 240 D C 1.856 177.952 176.300 -0.340 0.000 0.987 240 D CA 1.337 55.195 54.000 -0.236 0.000 0.829 240 D CB -0.442 40.269 40.800 -0.149 0.000 0.961 240 D HN 0.119 nan 8.370 nan 0.000 0.460 241 T N 1.152 115.367 114.554 -0.565 0.000 2.746 241 T HA -0.063 4.287 4.350 -0.001 0.000 0.267 241 T C 2.218 176.559 174.700 -0.597 0.000 1.039 241 T CA 0.523 62.250 62.100 -0.622 0.000 1.142 241 T CB -0.161 68.103 68.868 -1.007 0.000 0.866 241 T HN 0.162 nan 8.240 nan 0.000 0.444 242 I N 1.245 121.333 120.570 -0.803 0.000 2.226 242 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 242 I C 2.916 178.824 176.117 -0.348 0.000 1.100 242 I CA 1.127 61.880 61.300 -0.911 0.000 1.374 242 I CB -0.467 36.927 38.000 -1.010 0.000 1.057 242 I HN 0.203 nan 8.210 nan 0.000 0.413 243 A N 0.712 123.372 122.820 -0.266 0.000 1.898 243 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 243 A C 2.431 179.969 177.584 -0.076 0.000 1.181 243 A CA 1.592 53.550 52.037 -0.132 0.000 0.620 243 A CB -0.721 18.207 19.000 -0.120 0.000 0.819 243 A HN 0.420 nan 8.150 nan 0.000 0.442 244 A N -0.885 121.877 122.820 -0.097 0.000 2.216 244 A HA -0.006 4.313 4.320 -0.001 0.000 0.214 244 A C 1.179 178.768 177.584 0.008 0.000 1.160 244 A CA 0.932 52.941 52.037 -0.045 0.000 0.725 244 A CB -0.295 18.669 19.000 -0.061 0.000 0.784 244 A HN 0.503 nan 8.150 nan 0.000 0.472 245 N N 0.029 118.757 118.700 0.047 0.000 2.433 245 N HA 0.134 4.874 4.740 -0.001 0.000 0.270 245 N C -0.545 175.087 175.510 0.204 0.000 1.354 245 N CA 0.024 53.169 53.050 0.159 0.000 0.889 245 N CB 0.827 39.501 38.487 0.312 0.000 1.285 245 N HN 0.238 nan 8.380 nan 0.000 0.503 246 S N 0.000 115.773 115.700 0.122 0.000 2.498 246 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 246 S CA 0.000 58.264 58.200 0.106 0.000 1.107 246 S CB 0.000 63.240 63.200 0.066 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517