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 2iy4_1_D DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYQQG IELTDKEGDN VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.115 176.094 0.035 0.000 1.182 7 V CA 0.000 62.325 62.300 0.042 0.000 1.235 7 V CB 0.000 31.866 31.823 0.072 0.000 1.184 8 D N -1.079 119.349 120.400 0.047 0.000 2.487 8 D HA 0.517 5.155 4.640 -0.004 0.000 0.262 8 D C 0.898 177.238 176.300 0.068 0.000 1.130 8 D CA 0.333 54.354 54.000 0.036 0.000 1.038 8 D CB 0.956 41.770 40.800 0.024 0.000 1.142 8 D HN 0.560 nan 8.370 nan 0.000 0.575 9 T N -0.432 114.148 114.554 0.044 0.000 2.720 9 T HA -0.140 4.208 4.350 -0.004 0.000 0.268 9 T C 1.560 176.328 174.700 0.113 0.000 1.037 9 T CA 1.403 63.546 62.100 0.072 0.000 1.144 9 T CB -0.196 68.684 68.868 0.019 0.000 0.864 9 T HN 0.379 nan 8.240 nan 0.000 0.444 10 K N 0.924 121.360 120.400 0.059 0.000 2.009 10 K HA -0.145 4.172 4.320 -0.004 0.000 0.210 10 K C 2.455 179.077 176.600 0.036 0.000 1.049 10 K CA 1.563 57.868 56.287 0.030 0.000 0.929 10 K CB -0.172 32.328 32.500 -0.000 0.000 0.714 10 K HN 0.459 nan 8.250 nan 0.000 0.440 11 E N 0.044 120.283 120.200 0.066 0.000 2.077 11 E HA -0.195 4.152 4.350 -0.004 0.000 0.193 11 E C 1.838 178.528 176.600 0.150 0.000 0.989 11 E CA 1.129 57.582 56.400 0.088 0.000 0.800 11 E CB -0.178 29.579 29.700 0.094 0.000 0.746 11 E HN 0.224 nan 8.360 nan 0.000 0.452 12 F N 1.163 121.143 119.950 0.049 0.000 2.069 12 F HA -0.244 4.281 4.527 -0.003 0.000 0.298 12 F C 1.915 177.778 175.800 0.104 0.000 1.113 12 F CA 1.063 59.110 58.000 0.078 0.000 1.214 12 F CB -0.150 38.869 39.000 0.031 0.000 0.978 12 F HN -0.030 nan 8.300 nan 0.000 0.474 13 L N 0.970 122.259 121.223 0.111 0.000 2.012 13 L HA -0.282 4.056 4.340 -0.004 0.000 0.210 13 L C 2.262 179.090 176.870 -0.070 0.000 1.073 13 L CA 1.809 56.646 54.840 -0.006 0.000 0.748 13 L CB -1.758 40.338 42.059 0.063 0.000 0.891 13 L HN 0.227 nan 8.230 nan 0.000 0.431 14 N N -1.440 117.221 118.700 -0.065 0.000 2.120 14 N HA -0.230 4.508 4.740 -0.004 0.000 0.188 14 N C 2.043 177.632 175.510 0.131 0.000 1.024 14 N CA 1.171 54.135 53.050 -0.143 0.000 0.852 14 N CB -0.237 37.959 38.487 -0.486 0.000 1.003 14 N HN 0.473 nan 8.380 nan 0.000 0.424 15 H N 0.147 119.258 119.070 0.068 0.000 2.353 15 H HA -0.099 4.455 4.556 -0.004 0.000 0.298 15 H C 1.151 176.465 175.328 -0.024 0.000 1.103 15 H CA 1.500 57.602 56.048 0.090 0.000 1.293 15 H CB 0.400 30.141 29.762 -0.036 0.000 1.372 15 H HN 0.282 nan 8.280 nan 0.000 0.501 16 Q N 0.282 119.966 119.800 -0.193 0.000 2.172 16 Q HA -0.060 4.277 4.340 -0.004 0.000 0.200 16 Q C 2.743 178.684 176.000 -0.099 0.000 0.964 16 Q CA 0.668 56.362 55.803 -0.182 0.000 0.855 16 Q CB -0.426 28.182 28.738 -0.217 0.000 0.918 16 Q HN 0.368 nan 8.270 nan 0.000 0.444 17 V N 1.524 121.412 119.914 -0.044 0.000 2.287 17 V HA -0.293 3.825 4.120 -0.004 0.000 0.248 17 V C 2.418 178.408 176.094 -0.173 0.000 1.053 17 V CA 1.876 64.150 62.300 -0.045 0.000 1.027 17 V CB -1.209 30.660 31.823 0.077 0.000 0.646 17 V HN 0.330 nan 8.190 nan 0.000 0.447 18 A N 0.464 123.293 122.820 0.016 0.000 1.851 18 A HA -0.274 4.043 4.320 -0.004 0.000 0.216 18 A C 2.097 179.551 177.584 -0.218 0.000 1.195 18 A CA 2.272 54.284 52.037 -0.042 0.000 0.622 18 A CB -0.850 18.183 19.000 0.055 0.000 0.831 18 A HN 0.570 nan 8.150 nan 0.000 0.444 19 N N -0.102 118.458 118.700 -0.234 0.000 2.061 19 N HA -0.146 4.592 4.740 -0.004 0.000 0.193 19 N C 1.430 176.864 175.510 -0.126 0.000 1.030 19 N CA 1.417 54.348 53.050 -0.198 0.000 0.856 19 N CB -0.521 37.840 38.487 -0.209 0.000 1.023 19 N HN 0.288 nan 8.380 nan 0.000 0.424 20 L N 1.523 122.679 121.223 -0.112 0.000 2.201 20 L HA -0.005 4.333 4.340 -0.004 0.000 0.212 20 L C 1.770 178.551 176.870 -0.149 0.000 1.105 20 L CA 1.197 56.013 54.840 -0.040 0.000 0.775 20 L CB -1.105 40.937 42.059 -0.028 0.000 0.913 20 L HN 0.258 nan 8.230 nan 0.000 0.440 21 N N -0.794 117.713 118.700 -0.320 0.000 2.300 21 N HA -0.074 4.664 4.740 -0.004 0.000 0.179 21 N C 1.844 177.242 175.510 -0.187 0.000 1.016 21 N CA 0.947 53.763 53.050 -0.390 0.000 0.876 21 N CB 0.369 38.284 38.487 -0.953 0.000 0.979 21 N HN 0.169 nan 8.380 nan 0.000 0.432 22 V N 1.117 120.956 119.914 -0.125 0.000 2.427 22 V HA -0.170 3.948 4.120 -0.004 0.000 0.248 22 V C 2.025 178.126 176.094 0.012 0.000 1.051 22 V CA 1.121 63.405 62.300 -0.026 0.000 1.048 22 V CB -0.618 31.195 31.823 -0.016 0.000 0.666 22 V HN 0.160 nan 8.190 nan 0.000 0.456 23 F N 1.195 121.024 119.950 -0.202 0.000 2.186 23 F HA -0.130 4.395 4.527 -0.004 0.000 0.299 23 F C 2.481 178.122 175.800 -0.266 0.000 1.090 23 F CA 2.045 59.892 58.000 -0.255 0.000 1.307 23 F CB -0.801 38.002 39.000 -0.328 0.000 1.019 23 F HN 0.079 nan 8.300 nan 0.000 0.489 24 T N -0.287 114.075 114.554 -0.320 0.000 2.777 24 T HA -0.102 4.246 4.350 -0.004 0.000 0.266 24 T C 2.213 176.769 174.700 -0.241 0.000 1.040 24 T CA 1.506 63.338 62.100 -0.447 0.000 1.141 24 T CB -0.395 68.193 68.868 -0.467 0.000 0.868 24 T HN 0.077 nan 8.240 nan 0.000 0.444 25 V N 1.330 121.173 119.914 -0.119 0.000 2.427 25 V HA -0.087 4.031 4.120 -0.004 0.000 0.248 25 V C 2.474 178.516 176.094 -0.088 0.000 1.051 25 V CA 1.588 63.869 62.300 -0.032 0.000 1.048 25 V CB -0.476 31.384 31.823 0.062 0.000 0.666 25 V HN 0.446 nan 8.190 nan 0.000 0.456 26 K N 0.135 120.477 120.400 -0.097 0.000 2.063 26 K HA -0.199 4.119 4.320 -0.004 0.000 0.208 26 K C 2.087 178.565 176.600 -0.204 0.000 1.048 26 K CA 1.867 58.101 56.287 -0.087 0.000 0.928 26 K CB -0.264 32.229 32.500 -0.012 0.000 0.713 26 K HN 0.421 nan 8.250 nan 0.000 0.442 27 I N 0.422 120.762 120.570 -0.384 0.000 2.226 27 I HA -0.296 3.872 4.170 -0.004 0.000 0.245 27 I C 2.341 178.224 176.117 -0.390 0.000 1.100 27 I CA 1.109 62.139 61.300 -0.450 0.000 1.374 27 I CB -0.390 37.241 38.000 -0.615 0.000 1.057 27 I HN 0.285 nan 8.210 nan 0.000 0.413 28 H N 0.439 119.164 119.070 -0.576 0.000 2.319 28 H HA -0.226 4.328 4.556 -0.003 0.000 0.299 28 H C 2.135 176.823 175.328 -1.067 0.000 1.092 28 H CA 1.690 57.069 56.048 -1.114 0.000 1.302 28 H CB -0.431 28.464 29.762 -1.444 0.000 1.373 28 H HN 0.409 nan 8.280 nan 0.000 0.497 29 Q N 0.293 119.875 119.800 -0.363 0.000 2.077 29 Q HA -0.146 4.192 4.340 -0.004 0.000 0.206 29 Q C 2.299 178.330 176.000 0.053 0.000 0.989 29 Q CA 1.990 57.818 55.803 0.041 0.000 0.853 29 Q CB -0.149 28.685 28.738 0.160 0.000 0.907 29 Q HN 0.448 nan 8.270 nan 0.000 0.418 30 I N -0.313 120.230 120.570 -0.045 0.000 2.202 30 I HA -0.265 3.903 4.170 -0.004 0.000 0.242 30 I C 2.452 178.549 176.117 -0.033 0.000 1.091 30 I CA 1.400 62.688 61.300 -0.020 0.000 1.368 30 I CB -0.517 37.438 38.000 -0.075 0.000 1.058 30 I HN 0.380 nan 8.210 nan 0.000 0.410 31 H N 0.557 119.478 119.070 -0.249 0.000 2.319 31 H HA -0.255 4.299 4.556 -0.004 0.000 0.297 31 H C 1.932 177.246 175.328 -0.022 0.000 1.097 31 H CA 2.263 58.146 56.048 -0.275 0.000 1.285 31 H CB -0.105 29.358 29.762 -0.499 0.000 1.368 31 H HN 0.284 nan 8.280 nan 0.000 0.495 32 W N -0.445 120.752 121.300 -0.171 0.000 2.407 32 W HA -0.075 4.583 4.660 -0.003 0.000 0.305 32 W C 1.762 178.044 176.519 -0.394 0.000 1.196 32 W CA 0.816 57.943 57.345 -0.363 0.000 1.311 32 W CB -1.255 27.885 29.460 -0.532 0.000 1.135 32 W HN 0.293 nan 8.180 nan 0.000 0.514 33 Y N 0.214 120.504 120.300 -0.018 0.000 2.482 33 Y HA 0.092 4.640 4.550 -0.004 0.000 0.270 33 Y C 1.467 177.305 175.900 -0.102 0.000 1.152 33 Y CA -0.083 57.860 58.100 -0.262 0.000 1.292 33 Y CB -0.858 36.995 38.460 -1.013 0.000 1.070 33 Y HN -0.202 nan 8.280 nan 0.000 0.528 34 M N 0.468 120.159 119.600 0.151 0.000 2.249 34 M HA 0.332 4.810 4.480 -0.004 0.000 0.340 34 M C -0.478 175.988 176.300 0.276 0.000 1.166 34 M CA 0.809 56.230 55.300 0.201 0.000 1.115 34 M CB 0.752 33.440 32.600 0.147 0.000 1.606 34 M HN -0.024 nan 8.290 nan 0.000 0.448 35 R N 1.538 122.160 120.500 0.204 0.000 2.740 35 R HA 0.890 5.227 4.340 -0.004 0.000 0.273 35 R C -0.721 175.643 176.300 0.106 0.000 0.998 35 R CA -0.487 55.675 56.100 0.103 0.000 0.900 35 R CB 2.502 32.816 30.300 0.023 0.000 1.223 35 R HN 1.136 nan 8.270 nan 0.000 0.466 36 G N -0.182 108.646 108.800 0.046 0.000 2.355 36 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.619 36 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.619 36 G C -0.217 174.757 174.900 0.125 0.000 1.337 36 G CA -0.823 44.292 45.100 0.026 0.000 0.993 36 G HN 0.834 nan 8.290 nan 0.000 0.599 37 H N -0.158 118.989 119.070 0.129 0.000 2.489 37 H HA -0.051 4.503 4.556 -0.004 0.000 0.293 37 H C 1.999 177.448 175.328 0.201 0.000 1.066 37 H CA 1.545 57.681 56.048 0.147 0.000 1.305 37 H CB 0.246 30.076 29.762 0.114 0.000 1.386 37 H HN 0.380 nan 8.280 nan 0.000 0.551 38 N N 0.104 119.002 118.700 0.329 0.000 2.276 38 N HA 0.017 4.754 4.740 -0.004 0.000 0.212 38 N C 0.717 176.362 175.510 0.225 0.000 1.127 38 N CA -0.238 52.990 53.050 0.297 0.000 0.834 38 N CB 0.106 38.819 38.487 0.376 0.000 1.014 38 N HN 0.237 nan 8.380 nan 0.000 0.491 39 F N 0.709 120.692 119.950 0.057 0.000 2.069 39 F HA -0.186 4.339 4.527 -0.003 0.000 0.298 39 F C 1.373 177.118 175.800 -0.092 0.000 1.113 39 F CA 1.628 59.568 58.000 -0.100 0.000 1.214 39 F CB -0.126 38.679 39.000 -0.324 0.000 0.978 39 F HN -0.020 nan 8.300 nan 0.000 0.474 40 F N 0.356 120.404 119.950 0.163 0.000 2.134 40 F HA -0.179 4.345 4.527 -0.004 0.000 0.299 40 F C 2.972 178.755 175.800 -0.028 0.000 1.097 40 F CA 1.937 59.972 58.000 0.059 0.000 1.264 40 F CB -1.439 37.660 39.000 0.164 0.000 1.001 40 F HN 0.130 nan 8.300 nan 0.000 0.479 41 T N -1.056 113.604 114.554 0.176 0.000 2.857 41 T HA -0.090 4.258 4.350 -0.004 0.000 0.266 41 T C 1.951 176.647 174.700 -0.007 0.000 1.048 41 T CA 0.961 63.112 62.100 0.085 0.000 1.139 41 T CB -0.283 68.635 68.868 0.084 0.000 0.874 41 T HN 0.029 nan 8.240 nan 0.000 0.455 42 L N 0.675 121.862 121.223 -0.059 0.000 2.179 42 L HA 0.210 4.548 4.340 -0.004 0.000 0.208 42 L C 2.335 179.120 176.870 -0.142 0.000 1.096 42 L CA 1.594 56.367 54.840 -0.113 0.000 0.779 42 L CB -1.316 40.663 42.059 -0.133 0.000 0.922 42 L HN 0.507 nan 8.230 nan 0.000 0.443 43 H N -0.342 118.491 119.070 -0.395 0.000 2.353 43 H HA -0.183 4.371 4.556 -0.004 0.000 0.300 43 H C 2.260 177.548 175.328 -0.067 0.000 1.090 43 H CA 2.211 58.003 56.048 -0.425 0.000 1.327 43 H CB 0.272 29.418 29.762 -1.027 0.000 1.383 43 H HN 0.425 nan 8.280 nan 0.000 0.508 44 E N -0.197 119.972 120.200 -0.052 0.000 2.072 44 E HA -0.206 4.142 4.350 -0.004 0.000 0.191 44 E C 2.107 178.669 176.600 -0.063 0.000 0.985 44 E CA 1.002 57.385 56.400 -0.029 0.000 0.801 44 E CB 0.011 29.739 29.700 0.046 0.000 0.750 44 E HN 0.223 nan 8.360 nan 0.000 0.452 45 K N 0.194 120.564 120.400 -0.050 0.000 2.074 45 K HA -0.169 4.149 4.320 -0.004 0.000 0.209 45 K C 1.986 178.550 176.600 -0.059 0.000 1.048 45 K CA 1.563 57.833 56.287 -0.029 0.000 0.926 45 K CB -0.091 32.404 32.500 -0.008 0.000 0.713 45 K HN 0.128 nan 8.250 nan 0.000 0.444 46 M N 1.068 120.598 119.600 -0.117 0.000 2.117 46 M HA -0.145 4.333 4.480 -0.004 0.000 0.262 46 M C 1.448 177.576 176.300 -0.286 0.000 1.065 46 M CA 1.565 56.742 55.300 -0.205 0.000 1.114 46 M CB -1.068 31.416 32.600 -0.193 0.000 1.361 46 M HN 0.155 nan 8.290 nan 0.000 0.408 47 D N 0.946 121.144 120.400 -0.337 0.000 2.116 47 D HA -0.181 4.457 4.640 -0.004 0.000 0.193 47 D C 1.565 177.795 176.300 -0.117 0.000 0.998 47 D CA 1.392 55.216 54.000 -0.293 0.000 0.836 47 D CB -0.310 40.347 40.800 -0.237 0.000 0.951 47 D HN 0.317 nan 8.370 nan 0.000 0.449 48 D N 0.049 120.402 120.400 -0.078 0.000 2.104 48 D HA -0.135 4.503 4.640 -0.004 0.000 0.194 48 D C 2.207 178.492 176.300 -0.025 0.000 0.994 48 D CA 0.468 54.452 54.000 -0.027 0.000 0.830 48 D CB -0.364 40.441 40.800 0.008 0.000 0.959 48 D HN 0.133 nan 8.370 nan 0.000 0.452 49 L N -0.156 121.036 121.223 -0.051 0.000 2.141 49 L HA -0.149 4.189 4.340 -0.004 0.000 0.209 49 L C 2.224 179.061 176.870 -0.055 0.000 1.094 49 L CA 1.120 55.939 54.840 -0.035 0.000 0.763 49 L CB -0.830 41.115 42.059 -0.190 0.000 0.908 49 L HN 0.093 nan 8.230 nan 0.000 0.437 50 Y N -0.364 119.762 120.300 -0.289 0.000 2.181 50 Y HA -0.260 4.288 4.550 -0.004 0.000 0.288 50 Y C 2.670 178.429 175.900 -0.234 0.000 1.146 50 Y CA 1.859 59.736 58.100 -0.371 0.000 1.164 50 Y CB -0.138 38.009 38.460 -0.522 0.000 0.982 50 Y HN 0.134 nan 8.280 nan 0.000 0.515 51 S N -0.179 115.458 115.700 -0.104 0.000 2.355 51 S HA -0.225 4.243 4.470 -0.004 0.000 0.222 51 S C 1.924 176.416 174.600 -0.181 0.000 1.031 51 S CA 1.373 59.499 58.200 -0.124 0.000 0.993 51 S CB -0.410 62.764 63.200 -0.043 0.000 0.859 51 S HN 0.629 nan 8.310 nan 0.000 0.453 52 E N 0.442 120.543 120.200 -0.164 0.000 2.058 52 E HA -0.158 4.190 4.350 -0.004 0.000 0.194 52 E C 1.411 177.739 176.600 -0.453 0.000 0.997 52 E CA 1.250 57.484 56.400 -0.276 0.000 0.801 52 E CB -0.202 29.334 29.700 -0.273 0.000 0.746 52 E HN 0.539 nan 8.360 nan 0.000 0.450 53 F N 0.005 119.785 119.950 -0.283 0.000 2.558 53 F HA 0.170 4.694 4.527 -0.004 0.000 0.298 53 F C 2.186 177.770 175.800 -0.360 0.000 1.119 53 F CA 0.755 58.577 58.000 -0.297 0.000 1.451 53 F CB -0.150 38.693 39.000 -0.261 0.000 1.091 53 F HN 0.151 nan 8.300 nan 0.000 0.563 54 G N -0.475 108.127 108.800 -0.329 0.000 2.402 54 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.216 54 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.216 54 G C 1.697 176.459 174.900 -0.231 0.000 1.162 54 G CA 0.481 45.370 45.100 -0.351 0.000 0.777 54 G HN 0.135 nan 8.290 nan 0.000 0.539 55 E N 0.627 120.694 120.200 -0.222 0.000 2.051 55 E HA -0.108 4.240 4.350 -0.004 0.000 0.192 55 E C 2.700 179.176 176.600 -0.207 0.000 0.991 55 E CA 0.829 57.126 56.400 -0.172 0.000 0.799 55 E CB -0.339 29.271 29.700 -0.151 0.000 0.748 55 E HN 0.548 nan 8.360 nan 0.000 0.449 56 Q N -0.125 119.434 119.800 -0.402 0.000 2.077 56 Q HA -0.190 4.148 4.340 -0.004 0.000 0.206 56 Q C 2.267 178.116 176.000 -0.251 0.000 0.989 56 Q CA 1.599 57.008 55.803 -0.655 0.000 0.853 56 Q CB -0.271 27.901 28.738 -0.945 0.000 0.907 56 Q HN 0.299 nan 8.270 nan 0.000 0.418 57 M N 0.831 120.328 119.600 -0.172 0.000 2.073 57 M HA -0.241 4.237 4.480 -0.004 0.000 0.258 57 M C 1.472 177.742 176.300 -0.052 0.000 1.070 57 M CA 2.013 57.254 55.300 -0.098 0.000 1.103 57 M CB -0.353 32.163 32.600 -0.140 0.000 1.321 57 M HN 0.097 nan 8.290 nan 0.000 0.405 58 D N 0.089 120.455 120.400 -0.057 0.000 2.123 58 D HA -0.175 4.463 4.640 -0.004 0.000 0.196 58 D C 1.795 178.109 176.300 0.024 0.000 0.992 58 D CA 1.620 55.610 54.000 -0.016 0.000 0.833 58 D CB -0.092 40.694 40.800 -0.023 0.000 0.954 58 D HN 0.524 nan 8.370 nan 0.000 0.455 59 E N -0.602 119.631 120.200 0.055 0.000 2.110 59 E HA -0.126 4.222 4.350 -0.004 0.000 0.193 59 E C 2.256 178.945 176.600 0.147 0.000 0.988 59 E CA 0.680 57.160 56.400 0.134 0.000 0.804 59 E CB 0.152 30.026 29.700 0.289 0.000 0.745 59 E HN 0.151 nan 8.360 nan 0.000 0.458 60 V N 1.152 121.162 119.914 0.159 0.000 2.307 60 V HA -0.255 3.863 4.120 -0.004 0.000 0.245 60 V C 2.299 178.425 176.094 0.054 0.000 1.045 60 V CA 1.817 64.193 62.300 0.127 0.000 1.024 60 V CB -0.627 31.263 31.823 0.111 0.000 0.651 60 V HN 0.321 nan 8.190 nan 0.000 0.449 61 A N -0.510 122.331 122.820 0.035 0.000 1.908 61 A HA -0.252 4.066 4.320 -0.004 0.000 0.218 61 A C 2.165 179.761 177.584 0.019 0.000 1.181 61 A CA 1.981 54.031 52.037 0.022 0.000 0.627 61 A CB -0.437 18.581 19.000 0.029 0.000 0.818 61 A HN 0.640 nan 8.150 nan 0.000 0.445 62 E N -1.199 119.017 120.200 0.027 0.000 2.158 62 E HA -0.150 4.198 4.350 -0.004 0.000 0.191 62 E C 2.269 178.878 176.600 0.015 0.000 0.982 62 E CA 0.876 57.288 56.400 0.021 0.000 0.823 62 E CB -0.084 29.630 29.700 0.024 0.000 0.766 62 E HN 0.458 nan 8.360 nan 0.000 0.468 63 R N 1.407 121.919 120.500 0.021 0.000 2.073 63 R HA -0.145 4.193 4.340 -0.004 0.000 0.234 63 R C 2.180 178.482 176.300 0.003 0.000 1.134 63 R CA 0.972 57.077 56.100 0.008 0.000 0.952 63 R CB -0.803 29.501 30.300 0.006 0.000 0.850 63 R HN 0.164 nan 8.270 nan 0.000 0.433 64 L N -0.010 121.216 121.223 0.005 0.000 1.989 64 L HA -0.139 4.199 4.340 -0.004 0.000 0.211 64 L C 1.837 178.699 176.870 -0.013 0.000 1.071 64 L CA 1.732 56.568 54.840 -0.008 0.000 0.749 64 L CB -0.928 41.118 42.059 -0.023 0.000 0.890 64 L HN 0.258 nan 8.230 nan 0.000 0.431 65 L N 0.111 121.329 121.223 -0.009 0.000 2.021 65 L HA -0.215 4.123 4.340 -0.004 0.000 0.215 65 L C 2.648 179.514 176.870 -0.006 0.000 1.074 65 L CA 2.210 57.046 54.840 -0.007 0.000 0.760 65 L CB -1.839 40.221 42.059 0.001 0.000 0.889 65 L HN 0.459 nan 8.230 nan 0.000 0.433 66 A N -0.761 122.056 122.820 -0.004 0.000 2.119 66 A HA -0.067 4.251 4.320 -0.004 0.000 0.217 66 A C 1.935 179.514 177.584 -0.008 0.000 1.153 66 A CA 1.228 53.261 52.037 -0.005 0.000 0.692 66 A CB -0.673 18.324 19.000 -0.005 0.000 0.799 66 A HN 0.593 nan 8.150 nan 0.000 0.458 67 I N -5.490 115.074 120.570 -0.009 0.000 3.928 67 I HA 0.502 4.669 4.170 -0.004 0.000 0.335 67 I C 1.017 177.128 176.117 -0.010 0.000 1.325 67 I CA 0.554 61.848 61.300 -0.010 0.000 1.107 67 I CB 0.080 38.075 38.000 -0.009 0.000 1.014 67 I HN 0.274 nan 8.210 nan 0.000 0.400 68 G N 1.098 109.892 108.800 -0.011 0.000 2.134 68 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.209 68 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.209 68 G C 0.411 175.300 174.900 -0.017 0.000 0.993 68 G CA -0.283 44.810 45.100 -0.011 0.000 0.669 68 G HN 0.819 nan 8.290 nan 0.000 0.519 69 G N -0.690 108.095 108.800 -0.024 0.000 2.535 69 G HA2 0.625 4.583 3.960 -0.004 0.000 0.303 69 G HA3 0.625 4.583 3.960 -0.004 0.000 0.303 69 G C -0.141 174.730 174.900 -0.048 0.000 1.237 69 G CA 0.317 45.392 45.100 -0.041 0.000 0.986 69 G HN 0.909 nan 8.290 nan 0.000 0.494 70 S N 1.881 117.533 115.700 -0.080 0.000 2.745 70 S HA 0.439 4.906 4.470 -0.004 0.000 0.283 70 S C -2.655 171.861 174.600 -0.140 0.000 1.170 70 S CA -0.665 57.489 58.200 -0.077 0.000 1.119 70 S CB 2.016 65.183 63.200 -0.056 0.000 1.035 70 S HN 0.540 nan 8.310 nan 0.000 0.483 71 P HA 0.233 nan 4.420 nan 0.000 0.271 71 P C -0.481 176.806 177.300 -0.022 0.000 1.216 71 P CA -0.454 62.587 63.100 -0.098 0.000 0.776 71 P CB 0.193 31.902 31.700 0.015 0.000 0.881 72 F N 1.249 121.277 119.950 0.130 0.000 2.629 72 F HA 0.041 4.565 4.527 -0.004 0.000 0.377 72 F C 1.713 177.609 175.800 0.160 0.000 1.101 72 F CA 0.903 58.973 58.000 0.117 0.000 1.301 72 F CB -0.454 38.675 39.000 0.216 0.000 1.062 72 F HN 0.375 nan 8.300 nan 0.000 0.583 73 S N -0.887 114.862 115.700 0.083 0.000 3.093 73 S HA 0.317 4.785 4.470 -0.004 0.000 0.251 73 S C -0.312 174.159 174.600 -0.214 0.000 0.905 73 S CA 0.055 58.278 58.200 0.038 0.000 1.124 73 S CB -0.320 62.934 63.200 0.090 0.000 1.124 73 S HN 0.791 nan 8.310 nan 0.000 0.574 74 T N -1.246 112.896 114.554 -0.687 0.000 2.894 74 T HA 0.641 4.988 4.350 -0.004 0.000 0.309 74 T C 0.586 174.738 174.700 -0.914 0.000 1.208 74 T CA -0.840 60.934 62.100 -0.543 0.000 1.016 74 T CB 0.964 69.660 68.868 -0.287 0.000 1.192 74 T HN -0.066 nan 8.240 nan 0.000 0.491 75 L N 1.348 122.348 121.223 -0.371 0.000 2.079 75 L HA 0.043 4.381 4.340 -0.004 0.000 0.210 75 L C 2.789 179.562 176.870 -0.160 0.000 1.081 75 L CA 1.800 56.565 54.840 -0.125 0.000 0.752 75 L CB -0.719 41.364 42.059 0.040 0.000 0.896 75 L HN 0.858 nan 8.230 nan 0.000 0.433 76 K N 0.041 120.331 120.400 -0.185 0.000 2.032 76 K HA -0.233 4.085 4.320 -0.004 0.000 0.209 76 K C 2.018 178.488 176.600 -0.216 0.000 1.048 76 K CA 1.843 58.040 56.287 -0.150 0.000 0.927 76 K CB -0.057 32.371 32.500 -0.120 0.000 0.712 76 K HN 0.388 nan 8.250 nan 0.000 0.441 77 E N -0.489 119.503 120.200 -0.347 0.000 2.106 77 E HA -0.163 4.184 4.350 -0.004 0.000 0.192 77 E C 1.933 178.260 176.600 -0.454 0.000 0.984 77 E CA 1.186 57.311 56.400 -0.458 0.000 0.806 77 E CB -0.125 29.318 29.700 -0.428 0.000 0.750 77 E HN 0.261 nan 8.360 nan 0.000 0.458 78 F N 0.771 120.596 119.950 -0.208 0.000 2.102 78 F HA -0.139 4.387 4.527 -0.003 0.000 0.298 78 F C 2.157 177.858 175.800 -0.165 0.000 1.105 78 F CA 0.834 58.733 58.000 -0.169 0.000 1.239 78 F CB -0.942 38.022 39.000 -0.061 0.000 0.991 78 F HN -0.012 nan 8.300 nan 0.000 0.474 79 L N -0.276 120.974 121.223 0.044 0.000 2.083 79 L HA -0.195 4.143 4.340 -0.004 0.000 0.209 79 L C 2.298 179.139 176.870 -0.049 0.000 1.083 79 L CA 1.374 56.214 54.840 0.001 0.000 0.752 79 L CB -0.642 41.418 42.059 0.003 0.000 0.899 79 L HN 0.161 nan 8.230 nan 0.000 0.433 80 E N -0.172 119.963 120.200 -0.108 0.000 2.204 80 E HA -0.182 4.166 4.350 -0.004 0.000 0.194 80 E C 1.409 177.937 176.600 -0.121 0.000 0.989 80 E CA 1.244 57.573 56.400 -0.119 0.000 0.824 80 E CB 0.045 29.643 29.700 -0.169 0.000 0.756 80 E HN 0.552 nan 8.360 nan 0.000 0.477 81 N N -0.589 118.005 118.700 -0.176 0.000 2.397 81 N HA 0.128 4.866 4.740 -0.004 0.000 0.190 81 N C -0.256 175.235 175.510 -0.032 0.000 1.099 81 N CA 0.126 53.104 53.050 -0.119 0.000 0.876 81 N CB 0.676 38.937 38.487 -0.376 0.000 1.143 81 N HN -0.031 nan 8.380 nan 0.000 0.468 82 A N 0.627 123.390 122.820 -0.094 0.000 2.511 82 A HA 0.205 4.523 4.320 -0.004 0.000 0.242 82 A C 1.151 178.715 177.584 -0.035 0.000 1.069 82 A CA 0.090 52.036 52.037 -0.151 0.000 0.763 82 A CB 0.139 19.082 19.000 -0.096 0.000 1.001 82 A HN 0.361 nan 8.150 nan 0.000 0.498 83 S N 1.351 117.036 115.700 -0.024 0.000 2.503 83 S HA 0.088 4.556 4.470 -0.004 0.000 0.217 83 S C 0.473 175.071 174.600 -0.002 0.000 0.999 83 S CA 0.277 58.524 58.200 0.078 0.000 0.914 83 S CB -0.355 62.974 63.200 0.215 0.000 0.782 83 S HN 0.465 nan 8.310 nan 0.000 0.520 84 V N 3.080 122.957 119.914 -0.062 0.000 2.521 84 V HA 0.192 4.310 4.120 -0.004 0.000 0.286 84 V C 0.250 176.320 176.094 -0.040 0.000 1.034 84 V CA 0.013 62.265 62.300 -0.079 0.000 1.045 84 V CB 0.485 32.234 31.823 -0.123 0.000 0.974 84 V HN 0.449 nan 8.190 nan 0.000 0.480 85 E N 3.825 124.008 120.200 -0.030 0.000 2.248 85 E HA 0.561 4.909 4.350 -0.004 0.000 0.272 85 E C -0.416 176.186 176.600 0.004 0.000 1.008 85 E CA -0.592 55.802 56.400 -0.009 0.000 0.856 85 E CB 1.423 31.118 29.700 -0.008 0.000 1.120 85 E HN 0.875 nan 8.360 nan 0.000 0.397 86 E N 0.088 120.297 120.200 0.016 0.000 2.369 86 E HA 0.795 5.143 4.350 -0.004 0.000 0.270 86 E C -1.556 175.063 176.600 0.032 0.000 0.909 86 E CA -1.380 55.039 56.400 0.033 0.000 0.775 86 E CB 1.897 31.626 29.700 0.047 0.000 1.270 86 E HN 0.394 nan 8.360 nan 0.000 0.445 87 A N 2.035 124.880 122.820 0.043 0.000 2.455 87 A HA 0.605 4.923 4.320 -0.004 0.000 0.300 87 A C -2.633 174.983 177.584 0.054 0.000 1.040 87 A CA -1.503 50.553 52.037 0.032 0.000 0.697 87 A CB 1.006 20.009 19.000 0.006 0.000 1.265 87 A HN 0.588 nan 8.150 nan 0.000 0.407 88 P HA 0.048 nan 4.420 nan 0.000 0.269 88 P C -1.070 176.249 177.300 0.031 0.000 1.209 88 P CA 0.280 63.420 63.100 0.066 0.000 0.776 88 P CB 0.276 32.002 31.700 0.042 0.000 0.876 89 Y N 2.100 122.333 120.300 -0.112 0.000 2.504 89 Y HA 0.129 4.676 4.550 -0.004 0.000 0.351 89 Y C 1.548 177.293 175.900 -0.258 0.000 0.988 89 Y CA 0.674 58.603 58.100 -0.284 0.000 1.239 89 Y CB 0.463 38.498 38.460 -0.707 0.000 1.128 89 Y HN 0.479 nan 8.280 nan 0.000 0.525 90 T N 0.985 115.323 114.554 -0.361 0.000 3.205 90 T HA 0.274 4.621 4.350 -0.004 0.000 0.238 90 T C 0.206 174.721 174.700 -0.308 0.000 0.974 90 T CA -0.238 61.723 62.100 -0.231 0.000 1.246 90 T CB -0.011 68.772 68.868 -0.141 0.000 1.007 90 T HN 0.294 nan 8.240 nan 0.000 0.414 91 K N 2.864 123.041 120.400 -0.372 0.000 2.218 91 K HA 0.446 4.764 4.320 -0.004 0.000 0.276 91 K C -2.717 173.587 176.600 -0.494 0.000 1.022 91 K CA -1.939 54.160 56.287 -0.313 0.000 0.946 91 K CB 0.646 33.015 32.500 -0.220 0.000 1.000 91 K HN 0.226 nan 8.250 nan 0.000 0.468 92 P HA 0.018 nan 4.420 nan 0.000 0.269 92 P C -0.830 176.410 177.300 -0.099 0.000 1.209 92 P CA 0.101 63.142 63.100 -0.099 0.000 0.776 92 P CB 0.579 32.303 31.700 0.040 0.000 0.876 93 K N 0.922 121.356 120.400 0.058 0.000 2.318 93 K HA 0.410 4.728 4.320 -0.004 0.000 0.249 93 K C 0.150 176.830 176.600 0.133 0.000 0.942 93 K CA -0.538 55.791 56.287 0.070 0.000 0.808 93 K CB 1.795 34.359 32.500 0.106 0.000 1.189 93 K HN 0.477 nan 8.250 nan 0.000 0.428 94 T N -1.340 113.270 114.554 0.093 0.000 2.813 94 T HA 0.081 4.429 4.350 -0.004 0.000 0.297 94 T C 1.489 176.272 174.700 0.138 0.000 1.036 94 T CA -0.484 61.678 62.100 0.102 0.000 1.044 94 T CB 0.597 69.509 68.868 0.074 0.000 0.993 94 T HN 0.516 nan 8.240 nan 0.000 0.535 95 M N 1.089 120.783 119.600 0.158 0.000 2.082 95 M HA -0.137 4.341 4.480 -0.004 0.000 0.258 95 M C 1.678 178.126 176.300 0.248 0.000 1.069 95 M CA 1.878 57.301 55.300 0.205 0.000 1.102 95 M CB -1.073 31.686 32.600 0.266 0.000 1.336 95 M HN 0.746 nan 8.290 nan 0.000 0.404 96 D N -0.581 119.966 120.400 0.244 0.000 2.104 96 D HA -0.218 4.420 4.640 -0.004 0.000 0.194 96 D C 2.021 178.422 176.300 0.167 0.000 0.994 96 D CA 1.657 55.801 54.000 0.240 0.000 0.830 96 D CB -0.412 40.471 40.800 0.137 0.000 0.959 96 D HN 0.582 nan 8.370 nan 0.000 0.452 97 Q N 0.118 119.988 119.800 0.118 0.000 2.096 97 Q HA -0.099 4.239 4.340 -0.004 0.000 0.204 97 Q C 2.607 178.657 176.000 0.083 0.000 0.982 97 Q CA 0.737 56.590 55.803 0.084 0.000 0.850 97 Q CB -0.090 28.685 28.738 0.062 0.000 0.901 97 Q HN 0.326 nan 8.270 nan 0.000 0.422 98 L N -0.299 120.986 121.223 0.104 0.000 2.046 98 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 98 L C 2.360 179.244 176.870 0.024 0.000 1.077 98 L CA 0.664 55.552 54.840 0.080 0.000 0.747 98 L CB -0.339 41.780 42.059 0.099 0.000 0.896 98 L HN 0.352 nan 8.230 nan 0.000 0.432 99 M N -0.618 119.014 119.600 0.054 0.000 2.296 99 M HA -0.157 4.320 4.480 -0.004 0.000 0.265 99 M C 2.026 178.340 176.300 0.023 0.000 1.064 99 M CA 1.485 56.798 55.300 0.022 0.000 1.109 99 M CB -0.921 31.770 32.600 0.152 0.000 1.396 99 M HN 0.254 nan 8.290 nan 0.000 0.430 100 E N -0.112 120.126 120.200 0.062 0.000 2.107 100 E HA -0.188 4.160 4.350 -0.004 0.000 0.191 100 E C 1.619 178.219 176.600 0.000 0.000 0.982 100 E CA 1.015 57.441 56.400 0.045 0.000 0.809 100 E CB 0.019 29.753 29.700 0.057 0.000 0.756 100 E HN 0.394 nan 8.360 nan 0.000 0.459 101 D N 0.828 121.225 120.400 -0.006 0.000 2.097 101 D HA -0.132 4.505 4.640 -0.004 0.000 0.197 101 D C 1.939 178.204 176.300 -0.057 0.000 0.984 101 D CA 0.616 54.604 54.000 -0.021 0.000 0.826 101 D CB -0.119 40.684 40.800 0.004 0.000 0.973 101 D HN 0.062 nan 8.370 nan 0.000 0.460 102 L N 0.105 121.273 121.223 -0.092 0.000 1.997 102 L HA -0.214 4.124 4.340 -0.004 0.000 0.216 102 L C 2.415 179.164 176.870 -0.202 0.000 1.074 102 L CA 1.369 56.109 54.840 -0.167 0.000 0.763 102 L CB -0.438 41.399 42.059 -0.371 0.000 0.890 102 L HN 0.035 nan 8.230 nan 0.000 0.434 103 V N -0.035 119.778 119.914 -0.169 0.000 2.343 103 V HA -0.232 3.885 4.120 -0.004 0.000 0.247 103 V C 2.644 178.681 176.094 -0.096 0.000 1.051 103 V CA 1.895 64.133 62.300 -0.103 0.000 1.036 103 V CB -1.182 30.647 31.823 0.009 0.000 0.654 103 V HN 0.669 nan 8.190 nan 0.000 0.451 104 G N -0.760 107.991 108.800 -0.082 0.000 2.432 104 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.219 104 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.219 104 G C 1.667 176.478 174.900 -0.150 0.000 1.135 104 G CA 1.531 46.581 45.100 -0.083 0.000 0.767 104 G HN 0.491 nan 8.290 nan 0.000 0.550 105 T N 1.191 115.614 114.554 -0.219 0.000 2.857 105 T HA 0.048 4.396 4.350 -0.004 0.000 0.266 105 T C 2.419 176.778 174.700 -0.569 0.000 1.048 105 T CA 0.539 62.401 62.100 -0.396 0.000 1.139 105 T CB -0.135 68.459 68.868 -0.456 0.000 0.874 105 T HN 0.145 nan 8.240 nan 0.000 0.455 106 L N 0.760 121.693 121.223 -0.483 0.000 2.042 106 L HA -0.134 4.204 4.340 -0.004 0.000 0.210 106 L C 2.717 179.442 176.870 -0.241 0.000 1.076 106 L CA 1.510 56.114 54.840 -0.394 0.000 0.749 106 L CB -0.520 41.421 42.059 -0.197 0.000 0.893 106 L HN 0.337 nan 8.230 nan 0.000 0.432 107 E N 0.001 120.107 120.200 -0.157 0.000 2.072 107 E HA -0.250 4.098 4.350 -0.004 0.000 0.191 107 E C 2.208 178.746 176.600 -0.103 0.000 0.985 107 E CA 1.023 57.370 56.400 -0.088 0.000 0.801 107 E CB -0.147 29.526 29.700 -0.045 0.000 0.750 107 E HN 0.399 nan 8.360 nan 0.000 0.452 108 L N 1.030 122.167 121.223 -0.143 0.000 1.990 108 L HA -0.249 4.089 4.340 -0.004 0.000 0.213 108 L C 2.244 179.037 176.870 -0.129 0.000 1.072 108 L CA 1.402 56.172 54.840 -0.117 0.000 0.755 108 L CB -0.182 41.793 42.059 -0.140 0.000 0.889 108 L HN 0.157 nan 8.230 nan 0.000 0.432 109 L N -0.408 120.650 121.223 -0.275 0.000 2.012 109 L HA -0.270 4.067 4.340 -0.004 0.000 0.210 109 L C 2.902 179.537 176.870 -0.393 0.000 1.073 109 L CA 1.786 56.381 54.840 -0.409 0.000 0.748 109 L CB -0.740 40.927 42.059 -0.653 0.000 0.891 109 L HN 0.383 nan 8.230 nan 0.000 0.431 110 R N 0.289 120.638 120.500 -0.252 0.000 2.096 110 R HA -0.218 4.120 4.340 -0.004 0.000 0.240 110 R C 1.754 178.078 176.300 0.041 0.000 1.139 110 R CA 2.269 58.319 56.100 -0.082 0.000 0.952 110 R CB -0.259 30.029 30.300 -0.020 0.000 0.854 110 R HN 0.371 nan 8.270 nan 0.000 0.436 111 D N 0.043 120.462 120.400 0.031 0.000 2.149 111 D HA -0.095 4.543 4.640 -0.004 0.000 0.201 111 D C 1.742 178.130 176.300 0.147 0.000 0.972 111 D CA 1.014 55.059 54.000 0.075 0.000 0.835 111 D CB -0.074 40.753 40.800 0.044 0.000 0.966 111 D HN 0.442 nan 8.370 nan 0.000 0.476 112 E N -0.383 119.940 120.200 0.206 0.000 2.072 112 E HA -0.132 4.216 4.350 -0.004 0.000 0.190 112 E C 1.906 178.875 176.600 0.614 0.000 0.982 112 E CA 0.456 57.083 56.400 0.379 0.000 0.803 112 E CB -0.030 29.897 29.700 0.378 0.000 0.755 112 E HN 0.280 nan 8.360 nan 0.000 0.453 113 Y N 1.331 121.831 120.300 0.333 0.000 2.165 113 Y HA -0.247 4.301 4.550 -0.004 0.000 0.286 113 Y C 2.569 178.544 175.900 0.124 0.000 1.155 113 Y CA 1.338 59.645 58.100 0.345 0.000 1.164 113 Y CB -0.903 37.722 38.460 0.274 0.000 0.978 113 Y HN 0.083 nan 8.280 nan 0.000 0.513 114 Q N 0.644 120.596 119.800 0.252 0.000 2.077 114 Q HA -0.255 4.083 4.340 -0.004 0.000 0.206 114 Q C 2.057 178.067 176.000 0.017 0.000 0.989 114 Q CA 2.274 58.141 55.803 0.106 0.000 0.853 114 Q CB -0.387 28.404 28.738 0.088 0.000 0.907 114 Q HN 0.573 nan 8.270 nan 0.000 0.418 115 Q N -1.074 118.742 119.800 0.027 0.000 2.061 115 Q HA -0.133 4.204 4.340 -0.004 0.000 0.204 115 Q C 2.033 177.847 176.000 -0.310 0.000 0.984 115 Q CA 1.412 57.175 55.803 -0.067 0.000 0.846 115 Q CB -0.555 28.200 28.738 0.028 0.000 0.902 115 Q HN 0.611 nan 8.270 nan 0.000 0.421 116 G N 0.630 109.049 108.800 -0.635 0.000 2.418 116 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.217 116 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.217 116 G C 1.382 175.946 174.900 -0.560 0.000 1.158 116 G CA 0.675 44.982 45.100 -1.321 0.000 0.771 116 G HN 0.225 nan 8.290 nan 0.000 0.545 117 I N 0.537 120.941 120.570 -0.278 0.000 2.163 117 I HA -0.179 3.989 4.170 -0.004 0.000 0.243 117 I C 2.803 178.835 176.117 -0.142 0.000 1.085 117 I CA 1.462 62.672 61.300 -0.151 0.000 1.347 117 I CB -0.185 37.781 38.000 -0.056 0.000 1.044 117 I HN 0.241 nan 8.210 nan 0.000 0.408 118 E N 0.246 120.365 120.200 -0.134 0.000 2.047 118 E HA -0.247 4.101 4.350 -0.004 0.000 0.191 118 E C 2.110 178.638 176.600 -0.120 0.000 0.987 118 E CA 1.141 57.481 56.400 -0.101 0.000 0.799 118 E CB -0.218 29.438 29.700 -0.074 0.000 0.752 118 E HN 0.295 nan 8.360 nan 0.000 0.449 119 L N 0.856 121.974 121.223 -0.175 0.000 2.012 119 L HA -0.189 4.148 4.340 -0.004 0.000 0.210 119 L C 2.412 179.198 176.870 -0.140 0.000 1.073 119 L CA 2.154 56.896 54.840 -0.164 0.000 0.748 119 L CB -0.890 41.025 42.059 -0.239 0.000 0.891 119 L HN 0.060 nan 8.230 nan 0.000 0.431 120 T N -1.927 112.524 114.554 -0.173 0.000 2.951 120 T HA -0.150 4.198 4.350 -0.004 0.000 0.268 120 T C 1.561 176.206 174.700 -0.091 0.000 1.073 120 T CA 1.372 63.394 62.100 -0.128 0.000 1.134 120 T CB -0.290 68.488 68.868 -0.150 0.000 0.884 120 T HN 0.546 nan 8.240 nan 0.000 0.479 121 D N 0.296 120.642 120.400 -0.089 0.000 2.117 121 D HA -0.011 4.627 4.640 -0.004 0.000 0.198 121 D C 2.247 178.515 176.300 -0.054 0.000 0.982 121 D CA 1.091 55.052 54.000 -0.065 0.000 0.828 121 D CB 0.086 40.850 40.800 -0.060 0.000 0.967 121 D HN 0.356 nan 8.370 nan 0.000 0.464 122 K N 0.041 120.408 120.400 -0.056 0.000 2.057 122 K HA -0.098 4.220 4.320 -0.004 0.000 0.206 122 K C 2.042 178.618 176.600 -0.039 0.000 1.050 122 K CA 0.942 57.202 56.287 -0.044 0.000 0.935 122 K CB -0.029 32.445 32.500 -0.043 0.000 0.715 122 K HN 0.164 nan 8.250 nan 0.000 0.439 123 E N -0.485 119.687 120.200 -0.046 0.000 2.347 123 E HA -0.074 4.274 4.350 -0.004 0.000 0.196 123 E C 0.632 177.211 176.600 -0.034 0.000 1.008 123 E CA 0.533 56.911 56.400 -0.038 0.000 0.852 123 E CB 0.197 29.872 29.700 -0.040 0.000 0.783 123 E HN 0.469 nan 8.360 nan 0.000 0.505 124 G N 1.831 110.608 108.800 -0.039 0.000 2.141 124 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.242 124 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.242 124 G C -0.032 174.846 174.900 -0.037 0.000 0.982 124 G CA 0.311 45.390 45.100 -0.035 0.000 0.662 124 G HN 0.342 nan 8.290 nan 0.000 0.527 125 D N 0.769 121.143 120.400 -0.043 0.000 2.483 125 D HA 0.243 4.881 4.640 -0.004 0.000 0.220 125 D C 1.559 177.827 176.300 -0.054 0.000 1.173 125 D CA -0.425 53.548 54.000 -0.044 0.000 0.964 125 D CB -0.365 40.409 40.800 -0.043 0.000 1.046 125 D HN 0.284 nan 8.370 nan 0.000 0.517 126 N N 1.995 120.666 118.700 -0.048 0.000 2.142 126 N HA -0.117 4.620 4.740 -0.004 0.000 0.186 126 N C 1.780 177.253 175.510 -0.061 0.000 1.023 126 N CA 0.743 53.761 53.050 -0.052 0.000 0.852 126 N CB 0.358 38.820 38.487 -0.042 0.000 0.998 126 N HN 0.260 nan 8.380 nan 0.000 0.424 127 V N 1.445 121.324 119.914 -0.058 0.000 2.261 127 V HA -0.192 3.926 4.120 -0.004 0.000 0.246 127 V C 2.306 178.345 176.094 -0.092 0.000 1.047 127 V CA 1.768 64.027 62.300 -0.068 0.000 1.015 127 V CB -0.942 30.849 31.823 -0.053 0.000 0.642 127 V HN 0.331 nan 8.190 nan 0.000 0.446 128 T N 0.028 114.533 114.554 -0.081 0.000 2.746 128 T HA -0.213 4.134 4.350 -0.004 0.000 0.267 128 T C 1.886 176.511 174.700 -0.126 0.000 1.039 128 T CA 1.633 63.675 62.100 -0.096 0.000 1.142 128 T CB -0.520 68.314 68.868 -0.056 0.000 0.866 128 T HN 0.544 nan 8.240 nan 0.000 0.444 129 N N 1.124 119.759 118.700 -0.109 0.000 2.011 129 N HA -0.205 4.532 4.740 -0.004 0.000 0.199 129 N C 1.401 176.839 175.510 -0.120 0.000 1.047 129 N CA 1.917 54.901 53.050 -0.110 0.000 0.863 129 N CB -0.217 38.218 38.487 -0.086 0.000 1.056 129 N HN 0.203 nan 8.380 nan 0.000 0.427 130 D N 0.667 120.999 120.400 -0.114 0.000 2.178 130 D HA -0.138 4.500 4.640 -0.004 0.000 0.201 130 D C 1.944 178.126 176.300 -0.197 0.000 0.980 130 D CA 0.465 54.392 54.000 -0.121 0.000 0.842 130 D CB -0.267 40.477 40.800 -0.094 0.000 0.948 130 D HN 0.416 nan 8.370 nan 0.000 0.472 131 M N -0.189 119.252 119.600 -0.265 0.000 2.080 131 M HA -0.204 4.274 4.480 -0.004 0.000 0.260 131 M C 1.586 177.441 176.300 -0.743 0.000 1.068 131 M CA 1.196 56.194 55.300 -0.502 0.000 1.109 131 M CB 0.032 32.366 32.600 -0.444 0.000 1.342 131 M HN -0.001 nan 8.290 nan 0.000 0.405 132 L N 0.517 121.482 121.223 -0.429 0.000 2.141 132 L HA -0.106 4.231 4.340 -0.004 0.000 0.209 132 L C 2.154 178.996 176.870 -0.047 0.000 1.094 132 L CA 1.587 56.275 54.840 -0.253 0.000 0.763 132 L CB -0.896 41.071 42.059 -0.154 0.000 0.908 132 L HN 0.362 nan 8.230 nan 0.000 0.437 133 I N -0.965 119.559 120.570 -0.077 0.000 2.252 133 I HA -0.279 3.889 4.170 -0.004 0.000 0.245 133 I C 2.521 178.657 176.117 0.032 0.000 1.102 133 I CA 1.132 62.434 61.300 0.002 0.000 1.385 133 I CB -0.443 37.542 38.000 -0.025 0.000 1.064 133 I HN 0.198 nan 8.210 nan 0.000 0.414 134 A N 0.790 123.581 122.820 -0.048 0.000 1.933 134 A HA -0.177 4.141 4.320 -0.004 0.000 0.218 134 A C 2.069 179.780 177.584 0.212 0.000 1.175 134 A CA 1.418 53.466 52.037 0.018 0.000 0.628 134 A CB -0.723 18.238 19.000 -0.065 0.000 0.814 134 A HN 0.300 nan 8.150 nan 0.000 0.444 135 F N 0.154 120.168 119.950 0.106 0.000 2.113 135 F HA -0.064 4.460 4.527 -0.004 0.000 0.297 135 F C 2.213 178.146 175.800 0.222 0.000 1.103 135 F CA 1.281 59.389 58.000 0.181 0.000 1.248 135 F CB -0.962 38.239 39.000 0.334 0.000 0.999 135 F HN 0.243 nan 8.300 nan 0.000 0.475 136 K N 0.402 121.075 120.400 0.456 0.000 2.097 136 K HA -0.130 4.188 4.320 -0.004 0.000 0.206 136 K C 2.239 178.957 176.600 0.197 0.000 1.049 136 K CA 1.080 57.550 56.287 0.304 0.000 0.933 136 K CB -0.240 32.423 32.500 0.271 0.000 0.717 136 K HN 0.139 nan 8.250 nan 0.000 0.442 137 A N 0.507 123.426 122.820 0.164 0.000 1.903 137 A HA -0.239 4.078 4.320 -0.004 0.000 0.219 137 A C 2.185 179.830 177.584 0.102 0.000 1.191 137 A CA 2.434 54.537 52.037 0.110 0.000 0.638 137 A CB -0.964 18.085 19.000 0.081 0.000 0.823 137 A HN 0.453 nan 8.150 nan 0.000 0.451 138 S N -0.829 114.941 115.700 0.116 0.000 2.377 138 S HA -0.043 4.425 4.470 -0.004 0.000 0.223 138 S C 1.921 176.585 174.600 0.107 0.000 1.030 138 S CA 1.040 59.265 58.200 0.042 0.000 0.970 138 S CB -0.525 62.699 63.200 0.040 0.000 0.830 138 S HN 0.466 nan 8.310 nan 0.000 0.473 139 I N 1.817 122.537 120.570 0.250 0.000 2.163 139 I HA -0.200 3.967 4.170 -0.004 0.000 0.243 139 I C 2.118 178.381 176.117 0.243 0.000 1.085 139 I CA 1.556 63.049 61.300 0.322 0.000 1.347 139 I CB -0.482 37.639 38.000 0.200 0.000 1.044 139 I HN 0.257 nan 8.210 nan 0.000 0.408 140 D N 0.693 121.199 120.400 0.177 0.000 2.149 140 D HA -0.217 4.421 4.640 -0.004 0.000 0.198 140 D C 2.090 178.523 176.300 0.222 0.000 0.990 140 D CA 1.221 55.322 54.000 0.167 0.000 0.839 140 D CB -0.165 40.708 40.800 0.122 0.000 0.948 140 D HN 0.324 nan 8.370 nan 0.000 0.460 141 K N -0.342 120.172 120.400 0.190 0.000 2.076 141 K HA -0.122 4.196 4.320 -0.004 0.000 0.204 141 K C 2.023 178.780 176.600 0.261 0.000 1.051 141 K CA 0.790 57.233 56.287 0.261 0.000 0.949 141 K CB 0.074 32.640 32.500 0.110 0.000 0.726 141 K HN 0.150 nan 8.250 nan 0.000 0.443 142 H N 0.922 120.164 119.070 0.286 0.000 2.352 142 H HA -0.122 4.432 4.556 -0.003 0.000 0.299 142 H C 2.225 177.771 175.328 0.365 0.000 1.097 142 H CA 1.632 57.882 56.048 0.337 0.000 1.311 142 H CB -0.242 29.754 29.762 0.390 0.000 1.377 142 H HN 0.233 nan 8.280 nan 0.000 0.504 143 I N -0.191 120.620 120.570 0.401 0.000 2.163 143 I HA -0.301 3.867 4.170 -0.004 0.000 0.243 143 I C 2.675 178.981 176.117 0.315 0.000 1.085 143 I CA 1.369 62.852 61.300 0.305 0.000 1.347 143 I CB -0.312 37.813 38.000 0.209 0.000 1.044 143 I HN 0.301 nan 8.210 nan 0.000 0.408 144 W N 1.855 123.245 121.300 0.149 0.000 2.335 144 W HA -0.261 4.400 4.660 0.002 0.000 0.311 144 W C 2.258 178.843 176.519 0.110 0.000 1.213 144 W CA 1.608 59.017 57.345 0.106 0.000 1.274 144 W CB -0.526 28.974 29.460 0.066 0.000 1.148 144 W HN 0.014 nan 8.180 nan 0.000 0.498 145 M N -0.872 118.462 119.600 -0.443 0.000 2.132 145 M HA -0.102 4.376 4.480 -0.004 0.000 0.263 145 M C 2.050 178.101 176.300 -0.415 0.000 1.065 145 M CA 1.651 56.478 55.300 -0.789 0.000 1.122 145 M CB -0.775 31.377 32.600 -0.747 0.000 1.365 145 M HN -0.072 nan 8.290 nan 0.000 0.411 146 F N 0.385 120.294 119.950 -0.068 0.000 2.325 146 F HA -0.078 4.447 4.527 -0.004 0.000 0.299 146 F C 2.384 178.251 175.800 0.111 0.000 1.090 146 F CA 0.930 58.943 58.000 0.021 0.000 1.392 146 F CB -0.303 38.693 39.000 -0.007 0.000 1.053 146 F HN -0.055 nan 8.300 nan 0.000 0.521 147 K N 0.284 120.824 120.400 0.232 0.000 2.097 147 K HA -0.021 4.297 4.320 -0.004 0.000 0.205 147 K C 2.328 179.008 176.600 0.134 0.000 1.050 147 K CA 1.095 57.494 56.287 0.187 0.000 0.938 147 K CB -0.769 31.838 32.500 0.179 0.000 0.718 147 K HN 0.234 nan 8.250 nan 0.000 0.442 148 A N 1.101 123.954 122.820 0.055 0.000 1.908 148 A HA -0.192 4.126 4.320 -0.004 0.000 0.218 148 A C 2.076 179.679 177.584 0.032 0.000 1.181 148 A CA 1.387 53.432 52.037 0.013 0.000 0.627 148 A CB -0.820 18.097 19.000 -0.138 0.000 0.818 148 A HN 0.340 nan 8.150 nan 0.000 0.445 149 F N 0.527 120.416 119.950 -0.102 0.000 2.161 149 F HA -0.137 4.387 4.527 -0.004 0.000 0.300 149 F C 1.592 177.399 175.800 0.012 0.000 1.089 149 F CA 1.749 59.714 58.000 -0.057 0.000 1.282 149 F CB -0.151 38.806 39.000 -0.072 0.000 1.010 149 F HN 0.126 nan 8.300 nan 0.000 0.485 150 L N 0.098 121.401 121.223 0.134 0.000 2.599 150 L HA 0.185 4.523 4.340 -0.004 0.000 0.230 150 L C 1.634 178.496 176.870 -0.013 0.000 1.141 150 L CA 0.594 55.463 54.840 0.048 0.000 0.877 150 L CB -1.021 41.145 42.059 0.177 0.000 1.009 150 L HN 0.452 nan 8.230 nan 0.000 0.447 151 G N 0.680 109.467 108.800 -0.020 0.000 2.160 151 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.251 151 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.251 151 G C 0.095 175.013 174.900 0.030 0.000 1.008 151 G CA 0.187 45.281 45.100 -0.011 0.000 0.724 151 G HN 0.412 nan 8.290 nan 0.000 0.514 152 K N -0.347 120.089 120.400 0.061 0.000 2.340 152 K HA 0.791 5.108 4.320 -0.004 0.000 0.244 152 K C 0.522 177.187 176.600 0.108 0.000 0.973 152 K CA -0.365 55.968 56.287 0.076 0.000 0.828 152 K CB 1.966 34.513 32.500 0.077 0.000 1.226 152 K HN 0.532 nan 8.250 nan 0.000 0.437 153 A N 1.956 124.838 122.820 0.104 0.000 2.425 153 A HA 0.198 4.516 4.320 -0.004 0.000 0.242 153 A C -1.773 175.898 177.584 0.146 0.000 1.077 153 A CA -0.941 51.172 52.037 0.127 0.000 0.781 153 A CB -0.257 18.796 19.000 0.089 0.000 1.020 153 A HN 0.504 nan 8.150 nan 0.000 0.494 154 P HA -0.091 nan 4.420 nan 0.000 0.218 154 P C 0.547 177.927 177.300 0.133 0.000 1.148 154 P CA 1.168 64.388 63.100 0.199 0.000 0.822 154 P CB 0.063 31.901 31.700 0.229 0.000 0.784 155 L N -1.300 119.982 121.223 0.099 0.000 2.818 155 L HA 0.253 4.591 4.340 -0.004 0.000 0.243 155 L C 1.127 178.033 176.870 0.059 0.000 1.185 155 L CA -0.315 54.569 54.840 0.072 0.000 0.988 155 L CB -0.363 41.730 42.059 0.056 0.000 1.292 155 L HN 0.125 nan 8.230 nan 0.000 0.519 156 E N 0.000 120.239 120.200 0.066 0.000 2.725 156 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 156 E CA 0.000 56.432 56.400 0.053 0.000 0.976 156 E CB 0.000 29.731 29.700 0.051 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440