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 3ktg_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPTVIXXXXX XXXAYDIYSR LLKDRIIMLG SAIDDNVANS IVSQLLFLAA DATA SEQUENCE EDPEKEISLY INSPGGSITA GMAIYDTMQF IKPKVSTICI GMAASMGAFL DATA SEQUENCE LAAGEKGKRY ALPNSEVMIH QPLGGAQGQA TEIEIAAKRI LLLRDKLNKV DATA SEQUENCE LAERTGQPLE VIERDTDRDN FKSAEEALEY GLIDKILTHL EHHHHH 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.091 176.117 -0.043 0.000 1.063 3 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 3 I CB 0.000 38.021 38.000 0.035 0.000 1.214 4 P HA 0.742 nan 4.420 nan 0.000 0.276 4 P C -0.057 177.212 177.300 -0.051 0.000 1.261 4 P CA 0.281 63.346 63.100 -0.059 0.000 0.800 4 P CB 1.431 33.090 31.700 -0.070 0.000 1.066 5 T N -2.420 112.118 114.554 -0.027 0.000 2.918 5 T HA 0.509 4.828 4.350 -0.052 0.000 0.286 5 T C -0.565 174.138 174.700 0.004 0.000 1.026 5 T CA -0.677 61.420 62.100 -0.004 0.000 1.031 5 T CB 1.024 69.892 68.868 0.001 0.000 1.046 5 T HN 0.148 nan 8.240 nan 0.000 0.479 6 V N 2.844 122.783 119.914 0.042 0.000 2.349 6 V HA 0.696 4.785 4.120 -0.052 0.000 0.284 6 V C 0.912 177.063 176.094 0.095 0.000 1.014 6 V CA -0.584 61.752 62.300 0.058 0.000 0.826 6 V CB 0.246 32.107 31.823 0.063 0.000 1.009 6 V HN 1.155 nan 8.190 nan 0.000 0.431 17 Y N 0.651 120.944 120.300 -0.012 0.000 2.545 17 Y HA 0.571 5.090 4.550 -0.051 0.000 0.324 17 Y C 0.814 176.702 175.900 -0.019 0.000 1.220 17 Y CA -0.121 57.972 58.100 -0.011 0.000 1.290 17 Y CB 0.884 39.340 38.460 -0.007 0.000 1.355 17 Y HN 0.788 nan 8.280 nan 0.000 0.516 18 D N -0.870 119.634 120.400 0.174 0.000 2.277 18 D HA 0.170 4.779 4.640 -0.052 0.000 0.250 18 D C 0.746 177.056 176.300 0.017 0.000 1.032 18 D CA -0.514 53.529 54.000 0.071 0.000 0.947 18 D CB 1.085 41.936 40.800 0.084 0.000 1.159 18 D HN 0.430 nan 8.370 nan 0.000 0.460 19 I N 0.884 121.382 120.570 -0.122 0.000 2.181 19 I HA -0.320 3.818 4.170 -0.052 0.000 0.247 19 I C 1.187 177.165 176.117 -0.232 0.000 1.081 19 I CA 1.754 62.911 61.300 -0.238 0.000 1.340 19 I CB -0.428 37.328 38.000 -0.407 0.000 1.036 19 I HN 0.524 nan 8.210 nan 0.000 0.417 20 Y N -0.204 120.087 120.300 -0.014 0.000 2.314 20 Y HA -0.096 4.423 4.550 -0.053 0.000 0.293 20 Y C 2.754 178.640 175.900 -0.024 0.000 1.129 20 Y CA 1.274 59.362 58.100 -0.021 0.000 1.201 20 Y CB -1.104 37.352 38.460 -0.008 0.000 0.999 20 Y HN 0.108 nan 8.280 nan 0.000 0.541 21 S N -0.232 115.549 115.700 0.135 0.000 2.368 21 S HA -0.180 4.258 4.470 -0.052 0.000 0.224 21 S C 2.080 176.609 174.600 -0.119 0.000 1.029 21 S CA 1.232 59.476 58.200 0.074 0.000 0.988 21 S CB -0.232 63.089 63.200 0.201 0.000 0.838 21 S HN 0.253 nan 8.310 nan 0.000 0.462 22 R N 1.381 121.781 120.500 -0.166 0.000 2.083 22 R HA -0.001 4.308 4.340 -0.052 0.000 0.237 22 R C 1.864 178.031 176.300 -0.222 0.000 1.137 22 R CA 1.350 57.246 56.100 -0.340 0.000 0.951 22 R CB -1.022 29.175 30.300 -0.172 0.000 0.851 22 R HN 0.278 nan 8.270 nan 0.000 0.434 23 L N 0.075 121.235 121.223 -0.105 0.000 2.201 23 L HA -0.016 4.293 4.340 -0.052 0.000 0.212 23 L C 2.024 178.889 176.870 -0.008 0.000 1.105 23 L CA 1.094 55.902 54.840 -0.054 0.000 0.775 23 L CB -0.750 41.297 42.059 -0.021 0.000 0.913 23 L HN 0.253 nan 8.230 nan 0.000 0.440 24 L N -0.478 120.752 121.223 0.010 0.000 2.191 24 L HA -0.189 4.119 4.340 -0.052 0.000 0.212 24 L C 2.386 179.299 176.870 0.071 0.000 1.103 24 L CA 1.649 56.530 54.840 0.069 0.000 0.769 24 L CB -0.594 41.511 42.059 0.077 0.000 0.908 24 L HN 0.192 nan 8.230 nan 0.000 0.438 25 K N -0.909 119.468 120.400 -0.038 0.000 2.283 25 K HA -0.112 4.177 4.320 -0.052 0.000 0.202 25 K C 0.343 176.937 176.600 -0.010 0.000 1.048 25 K CA 1.129 57.391 56.287 -0.042 0.000 0.948 25 K CB 0.084 32.443 32.500 -0.235 0.000 0.742 25 K HN 0.333 nan 8.250 nan 0.000 0.458 26 D N 0.541 120.934 120.400 -0.013 0.000 2.427 26 D HA 0.094 4.702 4.640 -0.052 0.000 0.224 26 D C -0.569 175.762 176.300 0.050 0.000 1.157 26 D CA 0.024 54.028 54.000 0.007 0.000 0.828 26 D CB 0.306 41.090 40.800 -0.028 0.000 0.974 26 D HN 0.091 nan 8.370 nan 0.000 0.498 27 R N -0.128 120.414 120.500 0.070 0.000 3.525 27 R HA -0.178 4.130 4.340 -0.052 0.000 0.276 27 R C -0.445 175.923 176.300 0.114 0.000 1.116 27 R CA 0.480 56.637 56.100 0.095 0.000 0.745 27 R CB -2.153 28.199 30.300 0.087 0.000 1.185 27 R HN 0.303 nan 8.270 nan 0.000 0.454 28 I N 1.330 121.967 120.570 0.111 0.000 2.389 28 I HA 0.386 4.525 4.170 -0.052 0.000 0.288 28 I C 0.478 176.687 176.117 0.152 0.000 0.999 28 I CA -0.714 60.675 61.300 0.148 0.000 1.129 28 I CB 1.540 39.615 38.000 0.125 0.000 1.288 28 I HN 0.028 nan 8.210 nan 0.000 0.444 29 I N 6.647 127.324 120.570 0.177 0.000 2.377 29 I HA 0.370 4.509 4.170 -0.052 0.000 0.293 29 I C -0.397 175.822 176.117 0.170 0.000 0.987 29 I CA -0.677 60.710 61.300 0.146 0.000 1.185 29 I CB 1.523 39.597 38.000 0.123 0.000 1.341 29 I HN 0.354 nan 8.210 nan 0.000 0.455 30 M N 7.399 127.064 119.600 0.109 0.000 2.129 30 M HA 0.343 4.791 4.480 -0.052 0.000 0.348 30 M C -0.834 175.477 176.300 0.018 0.000 1.116 30 M CA -0.756 54.600 55.300 0.094 0.000 1.022 30 M CB 1.331 33.980 32.600 0.081 0.000 1.599 30 M HN 0.304 nan 8.290 nan 0.000 0.449 31 L N 3.482 124.748 121.223 0.072 0.000 2.384 31 L HA 0.670 4.979 4.340 -0.052 0.000 0.261 31 L C 0.204 177.103 176.870 0.049 0.000 1.024 31 L CA 0.291 55.156 54.840 0.041 0.000 0.899 31 L CB 0.924 43.024 42.059 0.068 0.000 1.243 31 L HN 0.816 nan 8.230 nan 0.000 0.449 32 G N 2.247 111.054 108.800 0.012 0.000 4.757 32 G HA2 0.499 4.428 3.960 -0.052 0.000 0.303 32 G HA3 0.499 4.428 3.960 -0.052 0.000 0.303 32 G C -0.407 174.505 174.900 0.019 0.000 1.318 32 G CA 0.446 45.566 45.100 0.032 0.000 1.020 32 G HN 0.739 nan 8.290 nan 0.000 0.589 33 S N -1.341 114.370 115.700 0.017 0.000 2.643 33 S HA 0.788 5.227 4.470 -0.052 0.000 0.270 33 S C -0.111 174.504 174.600 0.024 0.000 1.166 33 S CA -0.304 57.905 58.200 0.016 0.000 0.815 33 S CB 1.231 64.430 63.200 -0.002 0.000 1.139 33 S HN 1.108 nan 8.310 nan 0.000 0.472 34 A N 0.677 123.512 122.820 0.024 0.000 2.483 34 A HA 0.531 4.820 4.320 -0.052 0.000 0.238 34 A C 0.126 177.725 177.584 0.025 0.000 1.070 34 A CA -0.370 51.684 52.037 0.028 0.000 0.770 34 A CB -0.619 18.396 19.000 0.026 0.000 1.008 34 A HN 0.756 nan 8.150 nan 0.000 0.497 35 I N 2.773 123.361 120.570 0.031 0.000 2.291 35 I HA 0.239 4.378 4.170 -0.052 0.000 0.292 35 I C -0.544 175.587 176.117 0.022 0.000 1.064 35 I CA -0.278 61.040 61.300 0.031 0.000 1.269 35 I CB 0.354 38.380 38.000 0.043 0.000 1.418 35 I HN 0.786 nan 8.210 nan 0.000 0.485 36 D N 3.228 123.638 120.400 0.018 0.000 2.493 36 D HA 0.226 4.835 4.640 -0.052 0.000 0.239 36 D C 0.331 176.639 176.300 0.013 0.000 1.049 36 D CA -0.736 53.272 54.000 0.013 0.000 1.008 36 D CB 0.911 41.717 40.800 0.009 0.000 1.398 36 D HN 0.147 nan 8.370 nan 0.000 0.513 37 D N -0.278 120.128 120.400 0.010 0.000 2.170 37 D HA -0.225 4.384 4.640 -0.052 0.000 0.193 37 D C 1.356 177.664 176.300 0.012 0.000 1.004 37 D CA 1.143 55.150 54.000 0.011 0.000 0.860 37 D CB -0.074 40.730 40.800 0.007 0.000 0.931 37 D HN 0.420 nan 8.370 nan 0.000 0.448 38 N N 0.169 118.874 118.700 0.009 0.000 2.084 38 N HA -0.111 4.598 4.740 -0.052 0.000 0.190 38 N C 1.890 177.404 175.510 0.006 0.000 1.030 38 N CA 0.678 53.732 53.050 0.007 0.000 0.849 38 N CB -0.050 38.439 38.487 0.003 0.000 1.012 38 N HN 0.059 nan 8.380 nan 0.000 0.423 39 V N 1.578 121.496 119.914 0.006 0.000 2.358 39 V HA -0.168 3.920 4.120 -0.052 0.000 0.246 39 V C 2.484 178.588 176.094 0.017 0.000 1.047 39 V CA 1.723 64.026 62.300 0.004 0.000 1.035 39 V CB -0.884 30.942 31.823 0.006 0.000 0.658 39 V HN 0.315 nan 8.190 nan 0.000 0.452 40 A N 0.076 122.912 122.820 0.025 0.000 1.902 40 A HA -0.291 3.998 4.320 -0.052 0.000 0.217 40 A C 2.205 179.812 177.584 0.038 0.000 1.181 40 A CA 2.144 54.204 52.037 0.038 0.000 0.623 40 A CB -0.868 18.155 19.000 0.038 0.000 0.818 40 A HN 0.627 nan 8.150 nan 0.000 0.443 41 N N -0.549 118.168 118.700 0.028 0.000 2.166 41 N HA -0.151 4.557 4.740 -0.052 0.000 0.186 41 N C 2.002 177.531 175.510 0.031 0.000 1.019 41 N CA 1.485 54.552 53.050 0.029 0.000 0.856 41 N CB -0.046 38.453 38.487 0.021 0.000 0.993 41 N HN 0.449 nan 8.380 nan 0.000 0.426 42 S N 0.276 115.989 115.700 0.021 0.000 2.371 42 S HA 0.013 4.452 4.470 -0.052 0.000 0.224 42 S C 2.028 176.645 174.600 0.029 0.000 1.029 42 S CA 0.334 58.543 58.200 0.014 0.000 0.978 42 S CB -0.066 63.130 63.200 -0.007 0.000 0.833 42 S HN 0.237 nan 8.310 nan 0.000 0.466 43 I N 1.728 122.319 120.570 0.035 0.000 2.179 43 I HA -0.084 4.055 4.170 -0.052 0.000 0.242 43 I C 2.454 178.615 176.117 0.074 0.000 1.088 43 I CA 0.988 62.320 61.300 0.053 0.000 1.357 43 I CB -1.667 36.367 38.000 0.056 0.000 1.051 43 I HN 0.180 nan 8.210 nan 0.000 0.409 44 V N 0.749 120.707 119.914 0.074 0.000 2.332 44 V HA -0.275 3.814 4.120 -0.052 0.000 0.248 44 V C 2.612 178.767 176.094 0.102 0.000 1.055 44 V CA 2.090 64.444 62.300 0.090 0.000 1.038 44 V CB -0.793 31.078 31.823 0.079 0.000 0.651 44 V HN 0.375 nan 8.190 nan 0.000 0.450 45 S N -1.052 114.701 115.700 0.088 0.000 2.423 45 S HA -0.224 4.215 4.470 -0.052 0.000 0.231 45 S C 1.960 176.644 174.600 0.139 0.000 1.014 45 S CA 1.287 59.547 58.200 0.101 0.000 0.965 45 S CB -0.231 63.008 63.200 0.065 0.000 0.785 45 S HN 0.664 nan 8.310 nan 0.000 0.495 46 Q N 0.456 120.330 119.800 0.123 0.000 2.083 46 Q HA 0.087 4.395 4.340 -0.052 0.000 0.198 46 Q C 2.145 178.268 176.000 0.205 0.000 0.969 46 Q CA 0.824 56.729 55.803 0.170 0.000 0.838 46 Q CB -0.240 28.568 28.738 0.116 0.000 0.900 46 Q HN 0.459 nan 8.270 nan 0.000 0.436 47 L N 0.411 121.720 121.223 0.143 0.000 2.017 47 L HA -0.227 4.082 4.340 -0.052 0.000 0.208 47 L C 2.314 179.247 176.870 0.105 0.000 1.073 47 L CA 1.081 55.990 54.840 0.115 0.000 0.745 47 L CB -0.464 41.656 42.059 0.101 0.000 0.894 47 L HN 0.272 nan 8.230 nan 0.000 0.432 48 L N -1.253 120.047 121.223 0.129 0.000 2.017 48 L HA -0.256 4.052 4.340 -0.052 0.000 0.208 48 L C 2.592 179.527 176.870 0.108 0.000 1.073 48 L CA 1.295 56.202 54.840 0.110 0.000 0.745 48 L CB -0.664 41.478 42.059 0.137 0.000 0.894 48 L HN 0.176 nan 8.230 nan 0.000 0.432 49 F N 0.838 120.810 119.950 0.037 0.000 2.095 49 F HA -0.240 4.261 4.527 -0.044 0.000 0.298 49 F C 2.174 177.990 175.800 0.026 0.000 1.104 49 F CA 1.589 59.608 58.000 0.033 0.000 1.232 49 F CB -0.292 38.731 39.000 0.039 0.000 0.987 49 F HN -0.128 nan 8.300 nan 0.000 0.475 50 L N 0.071 121.221 121.223 -0.121 0.000 2.046 50 L HA -0.174 4.134 4.340 -0.052 0.000 0.208 50 L C 2.824 179.571 176.870 -0.205 0.000 1.077 50 L CA 1.192 55.899 54.840 -0.221 0.000 0.747 50 L CB -1.250 40.814 42.059 0.009 0.000 0.896 50 L HN 0.271 nan 8.230 nan 0.000 0.432 51 A N -0.154 122.596 122.820 -0.115 0.000 2.019 51 A HA -0.102 4.187 4.320 -0.052 0.000 0.219 51 A C 2.454 179.955 177.584 -0.137 0.000 1.164 51 A CA 1.622 53.594 52.037 -0.109 0.000 0.644 51 A CB -0.496 18.451 19.000 -0.089 0.000 0.805 51 A HN 0.416 nan 8.150 nan 0.000 0.449 52 A N -0.757 121.963 122.820 -0.167 0.000 1.935 52 A HA 0.001 4.290 4.320 -0.052 0.000 0.214 52 A C 1.959 179.419 177.584 -0.206 0.000 1.178 52 A CA 1.234 53.180 52.037 -0.153 0.000 0.640 52 A CB -0.266 18.670 19.000 -0.106 0.000 0.825 52 A HN 0.393 nan 8.150 nan 0.000 0.447 53 E N 0.084 120.071 120.200 -0.355 0.000 2.031 53 E HA -0.111 4.208 4.350 -0.052 0.000 0.193 53 E C -0.248 176.243 176.600 -0.182 0.000 0.994 53 E CA 1.156 57.357 56.400 -0.332 0.000 0.800 53 E CB -0.013 29.382 29.700 -0.509 0.000 0.752 53 E HN 0.489 nan 8.360 nan 0.000 0.447 54 D N -1.259 119.044 120.400 -0.161 0.000 2.319 54 D HA 0.095 4.703 4.640 -0.052 0.000 0.237 54 D C -2.314 173.932 176.300 -0.091 0.000 1.353 54 D CA -1.513 52.426 54.000 -0.102 0.000 0.992 54 D CB 1.512 42.265 40.800 -0.077 0.000 1.368 54 D HN -0.164 nan 8.370 nan 0.000 0.564 55 P HA 0.001 nan 4.420 nan 0.000 0.242 55 P C 0.588 177.847 177.300 -0.068 0.000 1.197 55 P CA 0.461 63.511 63.100 -0.083 0.000 0.765 55 P CB 0.829 32.475 31.700 -0.089 0.000 0.936 56 E N 0.270 120.434 120.200 -0.059 0.000 2.162 56 E HA 0.080 4.399 4.350 -0.052 0.000 0.193 56 E C 0.697 177.270 176.600 -0.046 0.000 0.953 56 E CA 0.401 56.770 56.400 -0.051 0.000 0.849 56 E CB -0.117 29.555 29.700 -0.047 0.000 0.810 56 E HN 0.331 nan 8.360 nan 0.000 0.470 57 K N 2.082 122.458 120.400 -0.040 0.000 2.355 57 K HA 0.037 4.325 4.320 -0.052 0.000 0.270 57 K C 0.583 177.176 176.600 -0.012 0.000 1.003 57 K CA -0.020 56.251 56.287 -0.027 0.000 0.957 57 K CB 0.566 33.058 32.500 -0.014 0.000 0.939 57 K HN 0.115 nan 8.250 nan 0.000 0.482 58 E N 2.298 122.501 120.200 0.005 0.000 2.371 58 E HA 0.224 4.543 4.350 -0.052 0.000 0.257 58 E C -0.435 176.215 176.600 0.082 0.000 1.134 58 E CA -0.575 55.849 56.400 0.041 0.000 0.919 58 E CB 0.681 30.420 29.700 0.065 0.000 1.025 58 E HN 0.161 nan 8.360 nan 0.000 0.438 59 I N 1.164 121.791 120.570 0.096 0.000 2.569 59 I HA 0.230 4.368 4.170 -0.052 0.000 0.296 59 I C -0.571 175.629 176.117 0.139 0.000 1.028 59 I CA -0.890 60.476 61.300 0.109 0.000 1.082 59 I CB 1.776 39.824 38.000 0.081 0.000 1.264 59 I HN 0.517 nan 8.210 nan 0.000 0.429 60 S N 5.312 121.101 115.700 0.148 0.000 2.456 60 S HA 0.537 4.976 4.470 -0.052 0.000 0.316 60 S C -0.606 174.073 174.600 0.131 0.000 1.089 60 S CA -0.400 57.881 58.200 0.135 0.000 1.101 60 S CB 1.218 64.501 63.200 0.139 0.000 0.995 60 S HN 0.390 nan 8.310 nan 0.000 0.468 61 L N 5.281 126.550 121.223 0.076 0.000 2.295 61 L HA 0.515 4.824 4.340 -0.052 0.000 0.281 61 L C -1.618 175.283 176.870 0.052 0.000 1.018 61 L CA -0.400 54.500 54.840 0.099 0.000 0.841 61 L CB 0.117 42.225 42.059 0.083 0.000 1.218 61 L HN 0.562 nan 8.230 nan 0.000 0.424 62 Y N 5.665 126.010 120.300 0.075 0.000 2.393 62 Y HA 0.444 4.963 4.550 -0.050 0.000 0.338 62 Y C 0.172 176.110 175.900 0.064 0.000 1.029 62 Y CA 0.183 58.326 58.100 0.070 0.000 1.239 62 Y CB 0.807 39.303 38.460 0.060 0.000 1.170 62 Y HN 0.438 nan 8.280 nan 0.000 0.515 63 I N 4.108 124.777 120.570 0.165 0.000 2.382 63 I HA 0.256 4.395 4.170 -0.052 0.000 0.286 63 I C -0.582 175.608 176.117 0.121 0.000 1.002 63 I CA -0.634 60.742 61.300 0.126 0.000 1.135 63 I CB 1.351 39.405 38.000 0.090 0.000 1.288 63 I HN 0.547 nan 8.210 nan 0.000 0.448 64 N N 4.717 123.481 118.700 0.108 0.000 2.640 64 N HA 0.360 5.069 4.740 -0.052 0.000 0.262 64 N C -1.437 174.115 175.510 0.070 0.000 1.174 64 N CA -0.256 52.848 53.050 0.090 0.000 0.791 64 N CB 1.251 39.794 38.487 0.094 0.000 1.279 64 N HN 0.625 nan 8.380 nan 0.000 0.535 65 S N 2.607 118.345 115.700 0.064 0.000 2.535 65 S HA 0.541 4.980 4.470 -0.052 0.000 0.272 65 S C -2.494 172.135 174.600 0.049 0.000 1.149 65 S CA -0.955 57.277 58.200 0.054 0.000 0.888 65 S CB 1.991 65.224 63.200 0.054 0.000 1.110 65 S HN 0.241 nan 8.310 nan 0.000 0.463 66 P HA 0.268 nan 4.420 nan 0.000 0.237 66 P C 1.064 178.385 177.300 0.036 0.000 1.178 66 P CA 1.459 64.584 63.100 0.041 0.000 0.766 66 P CB -0.306 31.423 31.700 0.048 0.000 0.876 67 G N -1.211 107.616 108.800 0.044 0.000 2.384 67 G HA2 0.294 4.222 3.960 -0.052 0.000 0.200 67 G HA3 0.294 4.222 3.960 -0.052 0.000 0.200 67 G C -0.155 174.773 174.900 0.046 0.000 1.205 67 G CA -0.124 45.007 45.100 0.051 0.000 1.116 67 G HN 0.605 nan 8.290 nan 0.000 0.547 68 G N -1.566 107.260 108.800 0.043 0.000 2.366 68 G HA2 0.521 4.450 3.960 -0.052 0.000 0.190 68 G HA3 0.521 4.450 3.960 -0.052 0.000 0.190 68 G C 0.259 175.164 174.900 0.009 0.000 1.299 68 G CA 0.974 46.090 45.100 0.027 0.000 1.056 68 G HN 2.285 nan 8.290 nan 0.000 0.468 69 S N -0.024 115.678 115.700 0.003 0.000 2.537 69 S HA 0.253 4.692 4.470 -0.052 0.000 0.286 69 S C 1.872 176.455 174.600 -0.028 0.000 1.299 69 S CA 0.181 58.374 58.200 -0.013 0.000 1.067 69 S CB -0.061 63.135 63.200 -0.006 0.000 0.864 69 S HN 0.516 nan 8.310 nan 0.000 0.494 70 I N 4.063 124.600 120.570 -0.056 0.000 2.252 70 I HA -0.167 3.972 4.170 -0.052 0.000 0.245 70 I C 2.692 178.761 176.117 -0.081 0.000 1.102 70 I CA 1.681 62.921 61.300 -0.100 0.000 1.385 70 I CB -0.705 37.218 38.000 -0.128 0.000 1.064 70 I HN 0.860 nan 8.210 nan 0.000 0.414 71 T N -1.057 113.466 114.554 -0.051 0.000 2.904 71 T HA -0.007 4.311 4.350 -0.052 0.000 0.267 71 T C 1.954 176.653 174.700 -0.002 0.000 1.059 71 T CA 0.853 62.936 62.100 -0.029 0.000 1.137 71 T CB -0.310 68.544 68.868 -0.023 0.000 0.879 71 T HN 0.311 nan 8.240 nan 0.000 0.467 72 A N 1.680 124.501 122.820 0.002 0.000 1.930 72 A HA 0.319 4.608 4.320 -0.052 0.000 0.217 72 A C 2.681 180.292 177.584 0.045 0.000 1.175 72 A CA 1.457 53.507 52.037 0.021 0.000 0.627 72 A CB -1.506 17.505 19.000 0.018 0.000 0.815 72 A HN 0.601 nan 8.150 nan 0.000 0.443 73 G N -0.902 107.920 108.800 0.037 0.000 2.402 73 G HA2 -0.151 3.778 3.960 -0.052 0.000 0.216 73 G HA3 -0.151 3.778 3.960 -0.052 0.000 0.216 73 G C 1.439 176.422 174.900 0.138 0.000 1.162 73 G CA 1.176 46.325 45.100 0.081 0.000 0.777 73 G HN 0.318 nan 8.290 nan 0.000 0.539 74 M N 1.304 120.951 119.600 0.079 0.000 2.296 74 M HA 0.119 4.567 4.480 -0.052 0.000 0.265 74 M C 2.891 179.303 176.300 0.186 0.000 1.064 74 M CA 0.813 56.201 55.300 0.147 0.000 1.109 74 M CB -1.180 31.443 32.600 0.037 0.000 1.396 74 M HN 0.317 nan 8.290 nan 0.000 0.430 75 A N 0.264 123.150 122.820 0.109 0.000 1.933 75 A HA -0.107 4.181 4.320 -0.052 0.000 0.218 75 A C 2.287 179.937 177.584 0.110 0.000 1.175 75 A CA 1.263 53.350 52.037 0.083 0.000 0.628 75 A CB -0.670 18.360 19.000 0.051 0.000 0.814 75 A HN 0.445 nan 8.150 nan 0.000 0.444 76 I N -2.240 118.413 120.570 0.137 0.000 2.233 76 I HA -0.193 3.945 4.170 -0.052 0.000 0.243 76 I C 2.419 178.639 176.117 0.172 0.000 1.093 76 I CA 1.425 62.809 61.300 0.140 0.000 1.380 76 I CB -0.436 37.647 38.000 0.139 0.000 1.067 76 I HN 0.521 nan 8.210 nan 0.000 0.413 77 Y N 2.275 122.649 120.300 0.124 0.000 2.030 77 Y HA -0.387 4.139 4.550 -0.039 0.000 0.274 77 Y C 2.233 178.201 175.900 0.113 0.000 1.153 77 Y CA 2.148 60.335 58.100 0.145 0.000 1.115 77 Y CB -0.487 38.122 38.460 0.249 0.000 0.969 77 Y HN 0.173 nan 8.280 nan 0.000 0.488 78 D N -0.825 119.660 120.400 0.141 0.000 2.123 78 D HA -0.164 4.445 4.640 -0.052 0.000 0.196 78 D C 2.171 178.490 176.300 0.031 0.000 0.992 78 D CA 2.044 56.060 54.000 0.026 0.000 0.833 78 D CB -0.508 40.337 40.800 0.075 0.000 0.954 78 D HN 0.438 nan 8.370 nan 0.000 0.455 79 T N 0.406 115.007 114.554 0.078 0.000 2.788 79 T HA -0.110 4.209 4.350 -0.052 0.000 0.268 79 T C 2.098 176.879 174.700 0.135 0.000 1.044 79 T CA 0.852 63.056 62.100 0.173 0.000 1.139 79 T CB -0.117 68.840 68.868 0.148 0.000 0.867 79 T HN 0.167 nan 8.240 nan 0.000 0.454 80 M N 0.817 120.434 119.600 0.030 0.000 2.117 80 M HA -0.127 4.322 4.480 -0.052 0.000 0.262 80 M C 2.594 178.863 176.300 -0.050 0.000 1.065 80 M CA 1.383 56.672 55.300 -0.018 0.000 1.114 80 M CB -0.296 32.264 32.600 -0.065 0.000 1.361 80 M HN 0.121 nan 8.290 nan 0.000 0.408 81 Q N -0.572 119.162 119.800 -0.111 0.000 2.137 81 Q HA -0.082 4.227 4.340 -0.052 0.000 0.198 81 Q C 1.992 178.014 176.000 0.036 0.000 0.960 81 Q CA 1.275 57.022 55.803 -0.093 0.000 0.847 81 Q CB -0.807 27.820 28.738 -0.186 0.000 0.915 81 Q HN 0.463 nan 8.270 nan 0.000 0.448 82 F N 2.659 122.561 119.950 -0.080 0.000 2.095 82 F HA -0.116 4.392 4.527 -0.031 0.000 0.298 82 F C 1.317 177.099 175.800 -0.030 0.000 1.104 82 F CA 0.420 58.396 58.000 -0.040 0.000 1.232 82 F CB -0.355 38.632 39.000 -0.022 0.000 0.987 82 F HN 0.031 nan 8.300 nan 0.000 0.475 83 I N -0.914 119.574 120.570 -0.136 0.000 3.004 83 I HA 0.132 4.270 4.170 -0.052 0.000 0.287 83 I C 1.571 177.585 176.117 -0.171 0.000 1.144 83 I CA -0.522 60.629 61.300 -0.248 0.000 1.353 83 I CB 0.721 38.652 38.000 -0.116 0.000 1.417 83 I HN -0.027 nan 8.210 nan 0.000 0.602 84 K N 3.085 123.382 120.400 -0.173 0.000 2.025 84 K HA 0.132 4.421 4.320 -0.052 0.000 0.207 84 K C -1.644 174.907 176.600 -0.081 0.000 1.049 84 K CA 0.586 56.801 56.287 -0.120 0.000 0.933 84 K CB -1.331 31.100 32.500 -0.116 0.000 0.714 84 K HN 0.591 nan 8.250 nan 0.000 0.438 85 P HA -0.036 nan 4.420 nan 0.000 0.265 85 P C -1.093 176.189 177.300 -0.030 0.000 1.187 85 P CA 0.486 63.560 63.100 -0.043 0.000 0.766 85 P CB 0.705 32.387 31.700 -0.031 0.000 0.820 86 K N 1.307 121.694 120.400 -0.021 0.000 2.218 86 K HA 0.365 4.654 4.320 -0.052 0.000 0.276 86 K C -0.661 175.951 176.600 0.020 0.000 1.022 86 K CA -0.503 55.777 56.287 -0.012 0.000 0.946 86 K CB 0.655 33.144 32.500 -0.019 0.000 1.000 86 K HN 0.143 nan 8.250 nan 0.000 0.468 87 V N 2.194 122.121 119.914 0.021 0.000 2.357 87 V HA 0.164 4.253 4.120 -0.052 0.000 0.284 87 V C -0.232 175.902 176.094 0.067 0.000 1.018 87 V CA -0.714 61.614 62.300 0.048 0.000 0.841 87 V CB 1.394 33.235 31.823 0.029 0.000 0.991 87 V HN 0.734 nan 8.190 nan 0.000 0.437 88 S N 4.078 119.851 115.700 0.122 0.000 2.499 88 S HA 0.594 5.033 4.470 -0.052 0.000 0.279 88 S C 0.212 174.870 174.600 0.098 0.000 1.219 88 S CA -0.393 57.902 58.200 0.158 0.000 1.062 88 S CB 0.709 64.094 63.200 0.308 0.000 0.978 88 S HN 0.957 nan 8.310 nan 0.000 0.489 89 T N 3.014 117.608 114.554 0.067 0.000 2.823 89 T HA 0.707 5.026 4.350 -0.052 0.000 0.279 89 T C -0.392 174.322 174.700 0.024 0.000 0.998 89 T CA -0.735 61.380 62.100 0.023 0.000 0.994 89 T CB 0.686 69.565 68.868 0.019 0.000 0.960 89 T HN 0.502 nan 8.240 nan 0.000 0.448 90 I N 2.062 122.575 120.570 -0.094 0.000 2.447 90 I HA 0.347 4.486 4.170 -0.052 0.000 0.287 90 I C -0.061 176.028 176.117 -0.046 0.000 1.023 90 I CA -0.924 60.301 61.300 -0.125 0.000 1.083 90 I CB 1.765 39.454 38.000 -0.519 0.000 1.245 90 I HN 0.811 nan 8.210 nan 0.000 0.434 91 C N 8.928 128.250 119.300 0.036 0.000 2.325 91 C HA 0.668 5.097 4.460 -0.052 0.000 0.347 91 C C 0.179 175.230 174.990 0.101 0.000 1.263 91 C CA -0.475 58.585 59.018 0.070 0.000 1.806 91 C CB -1.232 26.545 27.740 0.061 0.000 2.405 91 C HN 0.683 nan 8.230 nan 0.000 0.537 92 I N 5.246 125.895 120.570 0.132 0.000 2.545 92 I HA 0.780 4.918 4.170 -0.052 0.000 0.292 92 I C 0.647 176.825 176.117 0.101 0.000 1.040 92 I CA 0.212 61.593 61.300 0.134 0.000 1.068 92 I CB 1.599 39.714 38.000 0.191 0.000 1.251 92 I HN 0.932 nan 8.210 nan 0.000 0.424 93 G N 5.281 114.129 108.800 0.080 0.000 3.274 93 G HA2 -0.318 3.611 3.960 -0.052 0.000 0.313 93 G HA3 -0.318 3.611 3.960 -0.052 0.000 0.313 93 G C -0.258 174.681 174.900 0.065 0.000 1.295 93 G CA 0.926 46.065 45.100 0.065 0.000 1.004 93 G HN 0.943 nan 8.290 nan 0.000 0.614 94 M N 0.687 120.329 119.600 0.069 0.000 2.378 94 M HA 0.798 5.247 4.480 -0.052 0.000 0.289 94 M C -0.850 175.489 176.300 0.064 0.000 1.136 94 M CA 0.216 55.558 55.300 0.070 0.000 0.917 94 M CB 2.175 34.821 32.600 0.076 0.000 1.669 94 M HN 1.920 nan 8.290 nan 0.000 0.461 95 A N 3.627 126.480 122.820 0.055 0.000 2.431 95 A HA 0.909 5.198 4.320 -0.052 0.000 0.318 95 A C -0.869 176.723 177.584 0.013 0.000 1.330 95 A CA -0.160 51.904 52.037 0.045 0.000 0.804 95 A CB 0.007 19.036 19.000 0.048 0.000 1.135 95 A HN 1.169 nan 8.150 nan 0.000 0.483 96 A N 1.608 124.426 122.820 -0.003 0.000 2.337 96 A HA 0.889 5.178 4.320 -0.052 0.000 0.331 96 A C 0.865 178.394 177.584 -0.092 0.000 1.137 96 A CA 0.367 52.350 52.037 -0.090 0.000 0.807 96 A CB 0.821 19.759 19.000 -0.104 0.000 1.250 96 A HN 2.305 nan 8.150 nan 0.000 0.468 97 S N -0.011 115.559 115.700 -0.218 0.000 4.054 97 S HA -0.270 4.168 4.470 -0.052 0.000 0.618 97 S C 1.594 176.231 174.600 0.062 0.000 2.026 97 S CA 1.715 59.872 58.200 -0.072 0.000 4.205 97 S CB -1.111 62.154 63.200 0.109 0.000 0.233 97 S HN 0.914 nan 8.310 nan 0.000 0.612 98 M N 1.637 121.284 119.600 0.078 0.000 2.346 98 M HA -0.055 4.393 4.480 -0.052 0.000 0.263 98 M C 2.206 178.605 176.300 0.165 0.000 1.064 98 M CA 2.020 57.380 55.300 0.100 0.000 1.083 98 M CB -2.120 30.502 32.600 0.037 0.000 1.399 98 M HN 0.725 nan 8.290 nan 0.000 0.435 99 G N -0.452 108.412 108.800 0.106 0.000 2.394 99 G HA2 -0.020 3.909 3.960 -0.052 0.000 0.215 99 G HA3 -0.020 3.909 3.960 -0.052 0.000 0.215 99 G C 1.626 176.589 174.900 0.105 0.000 1.165 99 G CA 0.883 46.043 45.100 0.100 0.000 0.784 99 G HN 0.537 nan 8.290 nan 0.000 0.535 100 A N 0.232 123.104 122.820 0.087 0.000 1.969 100 A HA 0.128 4.416 4.320 -0.052 0.000 0.218 100 A C 2.114 179.768 177.584 0.117 0.000 1.169 100 A CA 1.312 53.392 52.037 0.072 0.000 0.635 100 A CB -0.487 18.530 19.000 0.028 0.000 0.810 100 A HN 0.349 nan 8.150 nan 0.000 0.445 101 F N 0.580 120.541 119.950 0.018 0.000 2.102 101 F HA -0.140 4.358 4.527 -0.049 0.000 0.298 101 F C 1.948 177.792 175.800 0.073 0.000 1.105 101 F CA 1.738 59.753 58.000 0.025 0.000 1.239 101 F CB -0.236 38.759 39.000 -0.008 0.000 0.991 101 F HN 0.138 nan 8.300 nan 0.000 0.474 102 L N -0.528 120.831 121.223 0.227 0.000 2.046 102 L HA -0.219 4.089 4.340 -0.052 0.000 0.208 102 L C 2.437 179.343 176.870 0.060 0.000 1.077 102 L CA 0.921 55.863 54.840 0.169 0.000 0.747 102 L CB -0.857 41.316 42.059 0.189 0.000 0.896 102 L HN 0.276 nan 8.230 nan 0.000 0.432 103 L N 0.546 121.799 121.223 0.050 0.000 1.990 103 L HA -0.217 4.091 4.340 -0.052 0.000 0.213 103 L C 2.588 179.445 176.870 -0.021 0.000 1.072 103 L CA 2.240 57.093 54.840 0.021 0.000 0.755 103 L CB -0.795 41.282 42.059 0.030 0.000 0.889 103 L HN 0.162 nan 8.230 nan 0.000 0.432 104 A N -0.821 121.965 122.820 -0.056 0.000 2.067 104 A HA 0.046 4.335 4.320 -0.052 0.000 0.219 104 A C 2.261 179.777 177.584 -0.113 0.000 1.158 104 A CA 1.299 53.280 52.037 -0.094 0.000 0.661 104 A CB -1.002 17.922 19.000 -0.127 0.000 0.801 104 A HN 0.588 nan 8.150 nan 0.000 0.452 105 A N -0.201 122.555 122.820 -0.107 0.000 2.235 105 A HA 0.425 4.714 4.320 -0.052 0.000 0.208 105 A C 1.400 178.958 177.584 -0.043 0.000 1.172 105 A CA 0.636 52.653 52.037 -0.033 0.000 0.786 105 A CB -0.956 18.113 19.000 0.116 0.000 0.804 105 A HN 0.660 nan 8.150 nan 0.000 0.479 106 G N -0.278 108.500 108.800 -0.037 0.000 2.636 106 G HA2 0.354 4.282 3.960 -0.052 0.000 0.246 106 G HA3 0.354 4.282 3.960 -0.052 0.000 0.246 106 G C -0.057 174.817 174.900 -0.043 0.000 1.216 106 G CA -0.173 44.909 45.100 -0.029 0.000 0.854 106 G HN 0.397 nan 8.290 nan 0.000 0.572 107 E N -0.080 120.104 120.200 -0.027 0.000 2.558 107 E HA 0.042 4.361 4.350 -0.052 0.000 0.255 107 E C 0.501 177.069 176.600 -0.055 0.000 0.968 107 E CA -0.179 56.202 56.400 -0.033 0.000 0.939 107 E CB 0.526 30.222 29.700 -0.007 0.000 0.921 107 E HN 0.310 nan 8.360 nan 0.000 0.477 108 K N 3.781 124.145 120.400 -0.060 0.000 2.491 108 K HA 0.160 4.449 4.320 -0.052 0.000 0.279 108 K C 0.975 177.524 176.600 -0.085 0.000 1.026 108 K CA 1.434 57.677 56.287 -0.073 0.000 1.070 108 K CB -0.258 32.207 32.500 -0.059 0.000 0.887 108 K HN 0.736 nan 8.250 nan 0.000 0.481 109 G N 4.011 112.738 108.800 -0.121 0.000 2.217 109 G HA2 -0.300 3.628 3.960 -0.052 0.000 0.246 109 G HA3 -0.300 3.628 3.960 -0.052 0.000 0.246 109 G C 0.315 175.080 174.900 -0.225 0.000 0.990 109 G CA 0.502 45.517 45.100 -0.143 0.000 0.627 109 G HN 0.600 nan 8.290 nan 0.000 0.522 110 K N 0.257 120.534 120.400 -0.206 0.000 2.618 110 K HA 0.282 4.571 4.320 -0.052 0.000 0.207 110 K C 0.457 176.816 176.600 -0.401 0.000 1.058 110 K CA -0.379 55.763 56.287 -0.242 0.000 1.086 110 K CB 0.672 33.269 32.500 0.161 0.000 0.827 110 K HN 0.224 nan 8.250 nan 0.000 0.481 111 R N 1.127 121.338 120.500 -0.482 0.000 2.215 111 R HA 0.280 4.588 4.340 -0.052 0.000 0.337 111 R C -0.959 175.100 176.300 -0.401 0.000 1.010 111 R CA -0.420 55.502 56.100 -0.296 0.000 0.871 111 R CB 0.473 30.673 30.300 -0.166 0.000 1.134 111 R HN 0.031 nan 8.270 nan 0.000 0.477 112 Y N 0.677 120.914 120.300 -0.106 0.000 2.602 112 Y HA 0.763 5.279 4.550 -0.057 0.000 0.330 112 Y C 0.315 176.179 175.900 -0.059 0.000 1.114 112 Y CA -1.083 56.958 58.100 -0.099 0.000 1.182 112 Y CB 1.838 40.209 38.460 -0.150 0.000 1.305 112 Y HN 0.525 nan 8.280 nan 0.000 0.502 113 A N 1.182 124.096 122.820 0.156 0.000 2.574 113 A HA 0.683 4.972 4.320 -0.052 0.000 0.297 113 A C -1.626 176.016 177.584 0.096 0.000 1.062 113 A CA -0.778 51.316 52.037 0.096 0.000 0.686 113 A CB 1.062 20.101 19.000 0.065 0.000 1.285 113 A HN 0.697 nan 8.150 nan 0.000 0.403 114 L N 1.803 123.077 121.223 0.086 0.000 2.421 114 L HA 0.291 4.600 4.340 -0.052 0.000 0.263 114 L C -1.384 175.525 176.870 0.065 0.000 1.122 114 L CA -1.906 52.981 54.840 0.080 0.000 0.804 114 L CB 1.017 43.128 42.059 0.086 0.000 1.150 114 L HN 0.515 nan 8.230 nan 0.000 0.457 115 P HA -0.211 nan 4.420 nan 0.000 0.219 115 P C 0.253 177.578 177.300 0.042 0.000 1.158 115 P CA 1.759 64.888 63.100 0.048 0.000 0.895 115 P CB 0.099 31.828 31.700 0.049 0.000 0.792 116 N N -2.010 116.716 118.700 0.043 0.000 2.251 116 N HA 0.118 4.827 4.740 -0.052 0.000 0.217 116 N C -0.247 175.288 175.510 0.041 0.000 1.124 116 N CA -0.105 52.966 53.050 0.036 0.000 0.843 116 N CB 0.065 38.570 38.487 0.030 0.000 1.024 116 N HN -0.006 nan 8.380 nan 0.000 0.501 117 S N 0.765 116.494 115.700 0.050 0.000 2.576 117 S HA 0.051 4.490 4.470 -0.052 0.000 0.272 117 S C 0.190 174.821 174.600 0.052 0.000 1.352 117 S CA 0.024 58.257 58.200 0.056 0.000 1.021 117 S CB 0.964 64.202 63.200 0.063 0.000 0.887 117 S HN 0.277 nan 8.310 nan 0.000 0.542 118 E N 0.725 120.961 120.200 0.059 0.000 2.293 118 E HA 0.611 4.930 4.350 -0.052 0.000 0.270 118 E C -1.783 174.860 176.600 0.071 0.000 0.879 118 E CA -0.613 55.830 56.400 0.071 0.000 0.756 118 E CB 1.429 31.178 29.700 0.081 0.000 1.208 118 E HN 0.344 nan 8.360 nan 0.000 0.428 119 V N 4.250 124.202 119.914 0.063 0.000 2.876 119 V HA 0.573 4.662 4.120 -0.052 0.000 0.312 119 V C -0.492 175.588 176.094 -0.023 0.000 1.085 119 V CA -0.842 61.470 62.300 0.021 0.000 0.945 119 V CB 2.028 33.854 31.823 0.004 0.000 1.017 119 V HN 0.723 nan 8.190 nan 0.000 0.428 120 M N 6.028 125.555 119.600 -0.122 0.000 2.378 120 M HA 0.670 5.119 4.480 -0.052 0.000 0.289 120 M C -1.961 174.136 176.300 -0.339 0.000 1.136 120 M CA -0.491 54.610 55.300 -0.331 0.000 0.917 120 M CB 2.058 34.295 32.600 -0.605 0.000 1.669 120 M HN 0.785 nan 8.290 nan 0.000 0.461 121 I N 1.982 122.351 120.570 -0.335 0.000 2.608 121 I HA 0.777 4.916 4.170 -0.052 0.000 0.295 121 I C -1.136 174.893 176.117 -0.147 0.000 1.049 121 I CA -0.529 60.649 61.300 -0.203 0.000 1.063 121 I CB 2.451 40.404 38.000 -0.078 0.000 1.248 121 I HN 0.925 nan 8.210 nan 0.000 0.424 122 H N 2.276 121.279 119.070 -0.112 0.000 2.932 122 H HA 0.372 4.897 4.556 -0.053 0.000 0.307 122 H C -1.713 173.574 175.328 -0.068 0.000 1.391 122 H CA -1.246 54.740 56.048 -0.103 0.000 1.130 122 H CB 1.292 30.974 29.762 -0.133 0.000 1.836 122 H HN 0.810 nan 8.280 nan 0.000 0.522 123 Q N 0.644 120.425 119.800 -0.032 0.000 2.368 123 Q HA 0.420 4.729 4.340 -0.052 0.000 0.237 123 Q C -2.535 173.308 176.000 -0.263 0.000 0.987 123 Q CA -1.773 53.965 55.803 -0.108 0.000 0.896 123 Q CB 0.562 29.249 28.738 -0.085 0.000 1.241 123 Q HN 0.336 nan 8.270 nan 0.000 0.485 124 P HA 0.018 nan 4.420 nan 0.000 0.268 124 P C -1.017 176.158 177.300 -0.210 0.000 1.208 124 P CA 0.254 63.236 63.100 -0.196 0.000 0.777 124 P CB 0.444 32.062 31.700 -0.136 0.000 0.875 125 L N 1.338 122.446 121.223 -0.192 0.000 2.333 125 L HA 0.870 5.178 4.340 -0.052 0.000 0.269 125 L C 0.806 177.620 176.870 -0.093 0.000 1.010 125 L CA -0.262 54.490 54.840 -0.147 0.000 0.818 125 L CB 2.110 44.080 42.059 -0.147 0.000 1.306 125 L HN 0.581 nan 8.230 nan 0.000 0.430 126 G N 0.186 108.943 108.800 -0.071 0.000 2.490 126 G HA2 0.660 4.588 3.960 -0.052 0.000 0.308 126 G HA3 0.660 4.588 3.960 -0.052 0.000 0.308 126 G C -1.532 173.344 174.900 -0.040 0.000 1.286 126 G CA 0.031 45.100 45.100 -0.052 0.000 0.825 126 G HN 0.890 nan 8.290 nan 0.000 0.479 127 G N -1.814 106.967 108.800 -0.033 0.000 2.646 127 G HA2 0.901 4.829 3.960 -0.052 0.000 0.291 127 G HA3 0.901 4.829 3.960 -0.052 0.000 0.291 127 G C -1.262 173.624 174.900 -0.023 0.000 1.445 127 G CA 0.459 45.543 45.100 -0.026 0.000 0.814 127 G HN 1.943 nan 8.290 nan 0.000 0.495 128 A N -0.046 122.762 122.820 -0.019 0.000 2.520 128 A HA 0.883 5.172 4.320 -0.052 0.000 0.298 128 A C -0.921 176.655 177.584 -0.014 0.000 1.051 128 A CA -0.489 51.538 52.037 -0.017 0.000 0.690 128 A CB 2.218 21.207 19.000 -0.018 0.000 1.281 128 A HN 0.987 nan 8.150 nan 0.000 0.402 129 Q N 1.213 121.006 119.800 -0.012 0.000 2.309 129 Q HA 0.582 4.891 4.340 -0.052 0.000 0.273 129 Q C -0.166 175.828 176.000 -0.009 0.000 1.040 129 Q CA 0.176 55.973 55.803 -0.010 0.000 0.834 129 Q CB 2.073 30.805 28.738 -0.009 0.000 1.345 129 Q HN 2.549 nan 8.270 nan 0.000 0.414 130 G N 1.992 110.787 108.800 -0.008 0.000 2.265 130 G HA2 -0.130 3.799 3.960 -0.052 0.000 0.246 130 G HA3 -0.130 3.799 3.960 -0.052 0.000 0.246 130 G C -1.249 173.647 174.900 -0.007 0.000 1.299 130 G CA -0.799 44.297 45.100 -0.007 0.000 1.117 130 G HN 0.603 nan 8.290 nan 0.000 0.485 131 Q N 0.081 119.877 119.800 -0.007 0.000 2.432 131 Q HA 0.449 4.757 4.340 -0.052 0.000 0.264 131 Q C 1.838 177.833 176.000 -0.007 0.000 1.035 131 Q CA 0.241 56.040 55.803 -0.007 0.000 0.908 131 Q CB 1.101 29.835 28.738 -0.006 0.000 1.280 131 Q HN 1.176 nan 8.270 nan 0.000 0.455 132 A N 2.039 124.855 122.820 -0.007 0.000 1.917 132 A HA -0.234 4.055 4.320 -0.052 0.000 0.219 132 A C 2.066 179.645 177.584 -0.008 0.000 1.182 132 A CA 2.417 54.449 52.037 -0.008 0.000 0.633 132 A CB -0.888 18.108 19.000 -0.007 0.000 0.819 132 A HN 0.856 nan 8.150 nan 0.000 0.448 133 T N 0.026 114.576 114.554 -0.008 0.000 2.720 133 T HA -0.167 4.152 4.350 -0.052 0.000 0.268 133 T C 1.720 176.414 174.700 -0.009 0.000 1.037 133 T CA 1.801 63.896 62.100 -0.008 0.000 1.144 133 T CB -0.311 68.553 68.868 -0.007 0.000 0.864 133 T HN 0.716 nan 8.240 nan 0.000 0.444 134 E N 0.348 120.542 120.200 -0.009 0.000 2.152 134 E HA 0.020 4.338 4.350 -0.052 0.000 0.192 134 E C 2.105 178.698 176.600 -0.012 0.000 0.983 134 E CA 0.685 57.079 56.400 -0.010 0.000 0.818 134 E CB -0.197 29.497 29.700 -0.009 0.000 0.758 134 E HN 0.480 nan 8.360 nan 0.000 0.467 135 I N 1.177 121.740 120.570 -0.012 0.000 2.439 135 I HA -0.205 3.934 4.170 -0.052 0.000 0.251 135 I C 2.564 178.672 176.117 -0.014 0.000 1.139 135 I CA 0.918 62.210 61.300 -0.013 0.000 1.438 135 I CB -0.047 37.946 38.000 -0.012 0.000 1.085 135 I HN 0.109 nan 8.210 nan 0.000 0.427 136 E N 1.555 121.747 120.200 -0.013 0.000 2.072 136 E HA -0.188 4.130 4.350 -0.052 0.000 0.190 136 E C 2.356 178.947 176.600 -0.015 0.000 0.982 136 E CA 1.066 57.458 56.400 -0.013 0.000 0.803 136 E CB 0.055 29.749 29.700 -0.011 0.000 0.755 136 E HN 0.436 nan 8.360 nan 0.000 0.453 137 I N 1.005 121.567 120.570 -0.014 0.000 2.208 137 I HA -0.274 3.865 4.170 -0.052 0.000 0.245 137 I C 2.532 178.638 176.117 -0.018 0.000 1.097 137 I CA 1.120 62.411 61.300 -0.015 0.000 1.363 137 I CB -0.282 37.709 38.000 -0.014 0.000 1.051 137 I HN 0.200 nan 8.210 nan 0.000 0.413 138 A N 0.520 123.328 122.820 -0.019 0.000 1.898 138 A HA -0.079 4.209 4.320 -0.052 0.000 0.216 138 A C 2.531 180.099 177.584 -0.026 0.000 1.181 138 A CA 1.572 53.596 52.037 -0.023 0.000 0.620 138 A CB -0.723 18.264 19.000 -0.022 0.000 0.819 138 A HN 0.416 nan 8.150 nan 0.000 0.442 139 A N 0.148 122.954 122.820 -0.023 0.000 1.858 139 A HA -0.177 4.112 4.320 -0.052 0.000 0.216 139 A C 2.103 179.672 177.584 -0.026 0.000 1.190 139 A CA 1.851 53.873 52.037 -0.025 0.000 0.617 139 A CB -0.511 18.476 19.000 -0.021 0.000 0.827 139 A HN 0.513 nan 8.150 nan 0.000 0.443 140 K N -0.906 119.481 120.400 -0.022 0.000 2.103 140 K HA -0.160 4.129 4.320 -0.052 0.000 0.207 140 K C 2.377 178.962 176.600 -0.026 0.000 1.048 140 K CA 1.439 57.713 56.287 -0.022 0.000 0.930 140 K CB -0.170 32.319 32.500 -0.018 0.000 0.716 140 K HN 0.445 nan 8.250 nan 0.000 0.444 141 R N 1.134 121.617 120.500 -0.028 0.000 2.073 141 R HA -0.037 4.271 4.340 -0.052 0.000 0.229 141 R C 2.236 178.511 176.300 -0.041 0.000 1.120 141 R CA 1.036 57.117 56.100 -0.032 0.000 0.967 141 R CB -0.143 30.139 30.300 -0.031 0.000 0.862 141 R HN 0.210 nan 8.270 nan 0.000 0.436 142 I N 0.719 121.263 120.570 -0.043 0.000 2.546 142 I HA -0.189 3.950 4.170 -0.052 0.000 0.255 142 I C 1.670 177.755 176.117 -0.054 0.000 1.163 142 I CA 0.811 62.078 61.300 -0.054 0.000 1.457 142 I CB 0.187 38.154 38.000 -0.055 0.000 1.092 142 I HN 0.238 nan 8.210 nan 0.000 0.434 143 L N -0.003 121.194 121.223 -0.043 0.000 2.240 143 L HA -0.144 4.165 4.340 -0.052 0.000 0.211 143 L C 2.294 179.142 176.870 -0.037 0.000 1.106 143 L CA 0.761 55.578 54.840 -0.038 0.000 0.793 143 L CB -0.241 41.800 42.059 -0.030 0.000 0.927 143 L HN 0.356 nan 8.230 nan 0.000 0.446 144 L N -0.548 120.653 121.223 -0.038 0.000 2.068 144 L HA -0.143 4.165 4.340 -0.052 0.000 0.204 144 L C 2.437 179.278 176.870 -0.048 0.000 1.076 144 L CA 0.986 55.805 54.840 -0.036 0.000 0.753 144 L CB 0.025 42.066 42.059 -0.031 0.000 0.910 144 L HN 0.192 nan 8.230 nan 0.000 0.439 145 L N -0.265 120.921 121.223 -0.060 0.000 2.042 145 L HA -0.261 4.048 4.340 -0.052 0.000 0.210 145 L C 2.857 179.668 176.870 -0.098 0.000 1.076 145 L CA 1.320 56.109 54.840 -0.086 0.000 0.749 145 L CB -0.655 41.347 42.059 -0.095 0.000 0.893 145 L HN 0.343 nan 8.230 nan 0.000 0.432 146 R N 0.518 120.969 120.500 -0.082 0.000 2.073 146 R HA -0.245 4.063 4.340 -0.052 0.000 0.234 146 R C 1.855 178.122 176.300 -0.054 0.000 1.134 146 R CA 2.435 58.490 56.100 -0.076 0.000 0.952 146 R CB -0.397 29.866 30.300 -0.061 0.000 0.850 146 R HN 0.340 nan 8.270 nan 0.000 0.433 147 D N 0.141 120.517 120.400 -0.041 0.000 2.144 147 D HA -0.174 4.434 4.640 -0.052 0.000 0.199 147 D C 2.030 178.317 176.300 -0.022 0.000 0.984 147 D CA 1.415 55.401 54.000 -0.024 0.000 0.834 147 D CB 0.059 40.847 40.800 -0.020 0.000 0.955 147 D HN 0.203 nan 8.370 nan 0.000 0.465 148 K N -0.095 120.282 120.400 -0.039 0.000 2.026 148 K HA -0.118 4.170 4.320 -0.052 0.000 0.208 148 K C 2.233 178.810 176.600 -0.038 0.000 1.048 148 K CA 0.956 57.221 56.287 -0.037 0.000 0.929 148 K CB -0.176 32.290 32.500 -0.057 0.000 0.713 148 K HN 0.221 nan 8.250 nan 0.000 0.439 149 L N 1.114 122.279 121.223 -0.097 0.000 2.046 149 L HA -0.197 4.112 4.340 -0.052 0.000 0.208 149 L C 2.124 179.040 176.870 0.076 0.000 1.077 149 L CA 1.007 55.774 54.840 -0.121 0.000 0.747 149 L CB -0.615 41.256 42.059 -0.314 0.000 0.896 149 L HN 0.229 nan 8.230 nan 0.000 0.432 150 N N 0.398 119.117 118.700 0.033 0.000 2.166 150 N HA -0.164 4.545 4.740 -0.052 0.000 0.186 150 N C 1.740 177.289 175.510 0.064 0.000 1.019 150 N CA 1.193 54.279 53.050 0.060 0.000 0.856 150 N CB -0.103 38.401 38.487 0.028 0.000 0.993 150 N HN 0.347 nan 8.380 nan 0.000 0.426 151 K N 0.061 120.490 120.400 0.048 0.000 2.103 151 K HA 0.033 4.322 4.320 -0.052 0.000 0.204 151 K C 1.858 178.491 176.600 0.055 0.000 1.052 151 K CA 0.657 56.968 56.287 0.041 0.000 0.945 151 K CB 0.032 32.549 32.500 0.029 0.000 0.722 151 K HN -0.018 nan 8.250 nan 0.000 0.443 152 V N 1.874 121.844 119.914 0.092 0.000 2.453 152 V HA -0.190 3.898 4.120 -0.052 0.000 0.247 152 V C 2.200 178.317 176.094 0.038 0.000 1.048 152 V CA 1.287 63.638 62.300 0.085 0.000 1.049 152 V CB -0.342 31.559 31.823 0.130 0.000 0.672 152 V HN 0.311 nan 8.190 nan 0.000 0.457 153 L N 0.021 121.312 121.223 0.113 0.000 2.046 153 L HA -0.171 4.137 4.340 -0.052 0.000 0.208 153 L C 2.703 179.582 176.870 0.015 0.000 1.077 153 L CA 1.756 56.632 54.840 0.060 0.000 0.747 153 L CB -0.612 41.543 42.059 0.161 0.000 0.896 153 L HN 0.396 nan 8.230 nan 0.000 0.432 154 A N -0.199 122.634 122.820 0.022 0.000 1.908 154 A HA -0.265 4.023 4.320 -0.052 0.000 0.218 154 A C 2.034 179.600 177.584 -0.030 0.000 1.181 154 A CA 1.910 53.938 52.037 -0.015 0.000 0.627 154 A CB -0.486 18.512 19.000 -0.003 0.000 0.818 154 A HN 0.505 nan 8.150 nan 0.000 0.445 155 E N -0.830 119.363 120.200 -0.012 0.000 2.072 155 E HA -0.151 4.168 4.350 -0.052 0.000 0.191 155 E C 2.273 178.856 176.600 -0.029 0.000 0.985 155 E CA 0.909 57.301 56.400 -0.014 0.000 0.801 155 E CB -0.114 29.591 29.700 0.009 0.000 0.750 155 E HN 0.343 nan 8.360 nan 0.000 0.452 156 R N 0.081 120.558 120.500 -0.039 0.000 2.148 156 R HA -0.040 4.269 4.340 -0.052 0.000 0.223 156 R C 2.361 178.622 176.300 -0.065 0.000 1.088 156 R CA 1.599 57.665 56.100 -0.057 0.000 0.985 156 R CB -0.500 29.742 30.300 -0.096 0.000 0.880 156 R HN 0.355 nan 8.270 nan 0.000 0.451 157 T N -4.468 110.044 114.554 -0.071 0.000 3.034 157 T HA 0.215 4.534 4.350 -0.052 0.000 0.248 157 T C 1.459 176.084 174.700 -0.125 0.000 1.040 157 T CA 0.879 62.919 62.100 -0.099 0.000 1.107 157 T CB 0.607 69.392 68.868 -0.138 0.000 0.932 157 T HN 0.312 nan 8.240 nan 0.000 0.474 158 G N 0.907 109.641 108.800 -0.109 0.000 2.179 158 G HA2 -0.179 3.750 3.960 -0.052 0.000 0.220 158 G HA3 -0.179 3.750 3.960 -0.052 0.000 0.220 158 G C -0.034 174.792 174.900 -0.124 0.000 0.990 158 G CA -0.234 44.806 45.100 -0.100 0.000 0.646 158 G HN 0.609 nan 8.290 nan 0.000 0.517 159 Q N 1.439 121.133 119.800 -0.177 0.000 2.327 159 Q HA 0.354 4.663 4.340 -0.052 0.000 0.254 159 Q C -2.112 173.825 176.000 -0.104 0.000 0.952 159 Q CA -1.319 54.366 55.803 -0.197 0.000 0.884 159 Q CB 1.194 29.734 28.738 -0.330 0.000 1.224 159 Q HN 0.375 nan 8.270 nan 0.000 0.422 160 P HA -0.037 nan 4.420 nan 0.000 0.271 160 P C 0.812 178.098 177.300 -0.024 0.000 1.216 160 P CA -0.324 62.752 63.100 -0.041 0.000 0.776 160 P CB 0.797 32.478 31.700 -0.031 0.000 0.881 161 L N 3.274 124.491 121.223 -0.011 0.000 2.034 161 L HA -0.238 4.071 4.340 -0.052 0.000 0.217 161 L C 2.389 179.265 176.870 0.011 0.000 1.077 161 L CA 2.132 56.974 54.840 0.004 0.000 0.769 161 L CB -1.314 40.748 42.059 0.005 0.000 0.890 161 L HN 0.562 nan 8.230 nan 0.000 0.435 162 E N -1.108 119.096 120.200 0.007 0.000 2.130 162 E HA -0.213 4.106 4.350 -0.052 0.000 0.196 162 E C 1.996 178.610 176.600 0.023 0.000 0.998 162 E CA 1.814 58.221 56.400 0.012 0.000 0.806 162 E CB -0.038 29.667 29.700 0.007 0.000 0.738 162 E HN 0.468 nan 8.360 nan 0.000 0.459 163 V N 1.394 121.321 119.914 0.021 0.000 2.379 163 V HA -0.223 3.866 4.120 -0.052 0.000 0.245 163 V C 2.430 178.577 176.094 0.089 0.000 1.044 163 V CA 1.056 63.383 62.300 0.045 0.000 1.036 163 V CB -0.312 31.521 31.823 0.016 0.000 0.664 163 V HN 0.358 nan 8.190 nan 0.000 0.453 164 I N 0.335 120.950 120.570 0.075 0.000 2.208 164 I HA -0.222 3.917 4.170 -0.052 0.000 0.245 164 I C 2.514 178.682 176.117 0.085 0.000 1.097 164 I CA 1.684 63.053 61.300 0.115 0.000 1.363 164 I CB -1.160 36.890 38.000 0.084 0.000 1.051 164 I HN 0.496 nan 8.210 nan 0.000 0.413 165 E N 0.528 120.759 120.200 0.053 0.000 2.051 165 E HA -0.200 4.119 4.350 -0.052 0.000 0.192 165 E C 2.335 178.955 176.600 0.034 0.000 0.991 165 E CA 1.038 57.459 56.400 0.035 0.000 0.799 165 E CB -0.145 29.568 29.700 0.022 0.000 0.748 165 E HN 0.498 nan 8.360 nan 0.000 0.449 166 R N 0.726 121.250 120.500 0.040 0.000 2.090 166 R HA -0.084 4.225 4.340 -0.052 0.000 0.228 166 R C 1.497 177.822 176.300 0.041 0.000 1.110 166 R CA 1.156 57.277 56.100 0.036 0.000 0.973 166 R CB -0.023 30.298 30.300 0.036 0.000 0.869 166 R HN 0.107 nan 8.270 nan 0.000 0.440 167 D N -0.400 120.039 120.400 0.064 0.000 2.363 167 D HA -0.059 4.549 4.640 -0.052 0.000 0.220 167 D C 1.202 177.513 176.300 0.017 0.000 0.994 167 D CA 1.111 55.141 54.000 0.050 0.000 0.890 167 D CB 0.222 41.088 40.800 0.109 0.000 0.906 167 D HN 0.335 nan 8.370 nan 0.000 0.530 168 T N -3.205 111.368 114.554 0.032 0.000 3.085 168 T HA 0.062 4.381 4.350 -0.052 0.000 0.264 168 T C 1.220 175.930 174.700 0.017 0.000 1.019 168 T CA -0.359 61.757 62.100 0.026 0.000 0.910 168 T CB 0.609 69.505 68.868 0.046 0.000 1.059 168 T HN -0.240 nan 8.240 nan 0.000 0.542 169 D N 1.892 122.299 120.400 0.011 0.000 2.104 169 D HA -0.031 4.577 4.640 -0.052 0.000 0.194 169 D C 0.841 177.141 176.300 0.000 0.000 0.994 169 D CA 1.286 55.287 54.000 0.002 0.000 0.830 169 D CB 0.281 41.085 40.800 0.006 0.000 0.959 169 D HN 0.240 nan 8.370 nan 0.000 0.452 170 R N -0.191 120.313 120.500 0.007 0.000 2.888 170 R HA 0.356 4.665 4.340 -0.052 0.000 0.266 170 R C -1.324 174.978 176.300 0.004 0.000 1.020 170 R CA -0.780 55.328 56.100 0.013 0.000 0.963 170 R CB 1.082 31.394 30.300 0.020 0.000 1.197 170 R HN -0.128 nan 8.270 nan 0.000 0.481 171 D N 0.738 121.141 120.400 0.004 0.000 2.586 171 D HA -0.057 4.552 4.640 -0.052 0.000 0.234 171 D C -0.441 175.740 176.300 -0.200 0.000 1.132 171 D CA 1.029 54.949 54.000 -0.134 0.000 0.860 171 D CB 0.142 40.872 40.800 -0.118 0.000 1.159 171 D HN 0.343 nan 8.370 nan 0.000 0.490 172 N N 2.634 121.123 118.700 -0.352 0.000 2.623 172 N HA 0.202 4.910 4.740 -0.052 0.000 0.256 172 N C -1.167 174.142 175.510 -0.334 0.000 1.045 172 N CA -0.581 52.324 53.050 -0.240 0.000 0.863 172 N CB 0.399 38.777 38.487 -0.182 0.000 1.182 172 N HN 0.076 nan 8.380 nan 0.000 0.523 173 F N 2.107 122.009 119.950 -0.080 0.000 2.396 173 F HA 0.407 4.903 4.527 -0.052 0.000 0.343 173 F C 0.657 176.407 175.800 -0.083 0.000 1.104 173 F CA -0.221 57.732 58.000 -0.078 0.000 1.161 173 F CB 1.137 40.106 39.000 -0.052 0.000 1.146 173 F HN 0.093 nan 8.300 nan 0.000 0.522 174 K N 1.441 121.895 120.400 0.089 0.000 2.422 174 K HA 0.450 4.739 4.320 -0.052 0.000 0.251 174 K C -0.611 176.015 176.600 0.043 0.000 0.933 174 K CA -0.928 55.372 56.287 0.022 0.000 0.798 174 K CB 2.172 34.632 32.500 -0.067 0.000 1.238 174 K HN 0.701 nan 8.250 nan 0.000 0.428 175 S N 0.611 116.330 115.700 0.032 0.000 2.614 175 S HA 0.217 4.656 4.470 -0.052 0.000 0.265 175 S C 1.314 175.933 174.600 0.031 0.000 1.303 175 S CA -0.125 58.095 58.200 0.032 0.000 1.000 175 S CB 1.399 64.614 63.200 0.025 0.000 0.935 175 S HN 0.714 nan 8.310 nan 0.000 0.551 176 A N 0.869 123.710 122.820 0.034 0.000 1.917 176 A HA -0.143 4.145 4.320 -0.052 0.000 0.219 176 A C 2.116 179.720 177.584 0.033 0.000 1.182 176 A CA 1.814 53.872 52.037 0.036 0.000 0.633 176 A CB -1.112 17.912 19.000 0.040 0.000 0.819 176 A HN 0.957 nan 8.150 nan 0.000 0.448 177 E N -0.580 119.638 120.200 0.030 0.000 2.106 177 E HA -0.188 4.130 4.350 -0.052 0.000 0.192 177 E C 1.993 178.614 176.600 0.036 0.000 0.984 177 E CA 1.280 57.698 56.400 0.029 0.000 0.806 177 E CB -0.145 29.570 29.700 0.025 0.000 0.750 177 E HN 0.762 nan 8.360 nan 0.000 0.458 178 E N 0.467 120.688 120.200 0.034 0.000 2.152 178 E HA -0.127 4.192 4.350 -0.052 0.000 0.192 178 E C 2.020 178.656 176.600 0.060 0.000 0.983 178 E CA 0.722 57.146 56.400 0.040 0.000 0.818 178 E CB -0.032 29.676 29.700 0.013 0.000 0.758 178 E HN 0.192 nan 8.360 nan 0.000 0.467 179 A N 1.170 124.016 122.820 0.044 0.000 1.933 179 A HA -0.165 4.124 4.320 -0.052 0.000 0.218 179 A C 2.142 179.776 177.584 0.084 0.000 1.175 179 A CA 0.949 53.022 52.037 0.060 0.000 0.628 179 A CB -0.459 18.563 19.000 0.036 0.000 0.814 179 A HN 0.213 nan 8.150 nan 0.000 0.444 180 L N 0.283 121.538 121.223 0.053 0.000 2.017 180 L HA -0.143 4.166 4.340 -0.052 0.000 0.208 180 L C 2.228 179.125 176.870 0.045 0.000 1.073 180 L CA 2.374 57.234 54.840 0.033 0.000 0.745 180 L CB -0.653 41.417 42.059 0.018 0.000 0.894 180 L HN 0.508 nan 8.230 nan 0.000 0.432 181 E N -1.790 118.448 120.200 0.064 0.000 2.204 181 E HA -0.259 4.060 4.350 -0.052 0.000 0.194 181 E C 1.921 178.580 176.600 0.098 0.000 0.989 181 E CA 1.140 57.580 56.400 0.065 0.000 0.824 181 E CB -0.242 29.499 29.700 0.069 0.000 0.756 181 E HN 0.554 nan 8.360 nan 0.000 0.477 182 Y N 0.449 120.743 120.300 -0.010 0.000 2.395 182 Y HA 0.009 4.527 4.550 -0.053 0.000 0.293 182 Y C 1.613 177.503 175.900 -0.018 0.000 1.123 182 Y CA 1.377 59.471 58.100 -0.010 0.000 1.227 182 Y CB 0.486 38.942 38.460 -0.007 0.000 1.012 182 Y HN 0.124 nan 8.280 nan 0.000 0.552 183 G N -0.745 108.081 108.800 0.044 0.000 2.148 183 G HA2 -0.245 3.683 3.960 -0.052 0.000 0.203 183 G HA3 -0.245 3.683 3.960 -0.052 0.000 0.203 183 G C 0.894 175.796 174.900 0.004 0.000 0.993 183 G CA 0.328 45.411 45.100 -0.028 0.000 0.661 183 G HN 0.381 nan 8.290 nan 0.000 0.518 184 L N 0.104 121.373 121.223 0.077 0.000 2.179 184 L HA 0.351 4.660 4.340 -0.052 0.000 0.208 184 L C 1.749 178.618 176.870 -0.001 0.000 1.096 184 L CA 1.504 56.378 54.840 0.058 0.000 0.779 184 L CB -0.226 41.892 42.059 0.099 0.000 0.922 184 L HN 0.643 nan 8.230 nan 0.000 0.443 185 I N -5.952 114.611 120.570 -0.013 0.000 3.239 185 I HA 0.375 4.514 4.170 -0.052 0.000 0.314 185 I C -0.369 175.694 176.117 -0.090 0.000 1.126 185 I CA -0.816 60.448 61.300 -0.061 0.000 0.973 185 I CB 1.853 39.829 38.000 -0.040 0.000 1.252 185 I HN -0.231 nan 8.210 nan 0.000 0.463 186 D N 0.346 120.647 120.400 -0.166 0.000 2.514 186 D HA 0.167 4.776 4.640 -0.052 0.000 0.249 186 D C 0.016 176.224 176.300 -0.152 0.000 1.036 186 D CA 0.704 54.602 54.000 -0.170 0.000 0.911 186 D CB 1.074 41.733 40.800 -0.235 0.000 1.145 186 D HN 0.437 nan 8.370 nan 0.000 0.495 187 K N 0.557 120.841 120.400 -0.193 0.000 2.502 187 K HA 0.491 4.780 4.320 -0.052 0.000 0.257 187 K C -1.527 175.105 176.600 0.054 0.000 0.938 187 K CA -0.563 55.688 56.287 -0.061 0.000 0.819 187 K CB 2.462 34.940 32.500 -0.037 0.000 1.333 187 K HN -0.206 nan 8.250 nan 0.000 0.434 188 I N 5.396 126.007 120.570 0.068 0.000 2.330 188 I HA 0.213 4.352 4.170 -0.052 0.000 0.286 188 I C -0.106 176.065 176.117 0.090 0.000 1.025 188 I CA -0.718 60.630 61.300 0.081 0.000 1.197 188 I CB 0.888 38.915 38.000 0.045 0.000 1.358 188 I HN 0.426 nan 8.210 nan 0.000 0.467 189 L N 5.932 127.223 121.223 0.113 0.000 2.439 189 L HA 0.221 4.530 4.340 -0.052 0.000 0.269 189 L C 1.279 178.188 176.870 0.065 0.000 1.179 189 L CA 0.311 55.193 54.840 0.070 0.000 0.828 189 L CB 0.875 42.950 42.059 0.027 0.000 1.106 189 L HN 0.743 nan 8.230 nan 0.000 0.467 190 T N -3.174 111.422 114.554 0.071 0.000 3.434 190 T HA 0.139 4.458 4.350 -0.052 0.000 0.279 190 T C 0.606 175.482 174.700 0.293 0.000 0.955 190 T CA -0.336 61.846 62.100 0.136 0.000 1.048 190 T CB 0.057 68.967 68.868 0.070 0.000 1.186 190 T HN 0.527 nan 8.240 nan 0.000 0.485 191 H N 0.132 119.214 119.070 0.020 0.000 2.595 191 H HA 0.670 5.195 4.556 -0.053 0.000 0.346 191 H C 1.725 177.058 175.328 0.009 0.000 1.181 191 H CA -0.464 55.592 56.048 0.014 0.000 1.242 191 H CB 1.959 31.731 29.762 0.017 0.000 1.652 191 H HN 0.177 nan 8.280 nan 0.000 0.548 192 L N 0.938 122.230 121.223 0.114 0.000 2.353 192 L HA -0.091 4.218 4.340 -0.052 0.000 0.220 192 L C 1.958 178.862 176.870 0.056 0.000 1.133 192 L CA 2.476 57.343 54.840 0.045 0.000 0.798 192 L CB -2.042 40.019 42.059 0.003 0.000 0.922 192 L HN 0.911 nan 8.230 nan 0.000 0.445 193 E N -1.598 118.662 120.200 0.100 0.000 2.364 193 E HA 0.085 4.404 4.350 -0.052 0.000 0.196 193 E C 2.019 178.681 176.600 0.102 0.000 0.990 193 E CA 1.362 57.821 56.400 0.098 0.000 0.886 193 E CB -1.471 28.287 29.700 0.096 0.000 0.866 193 E HN 1.190 nan 8.360 nan 0.000 0.493 194 H N -0.526 118.599 119.070 0.091 0.000 2.539 194 H HA -0.051 4.473 4.556 -0.052 0.000 0.292 194 H C 1.326 176.683 175.328 0.049 0.000 1.069 194 H CA 1.124 57.206 56.048 0.058 0.000 1.244 194 H CB -0.686 29.092 29.762 0.027 0.000 1.365 194 H HN 0.616 nan 8.280 nan 0.000 0.575 195 H N 0.129 119.139 119.070 -0.100 0.000 2.525 195 H HA 0.151 4.674 4.556 -0.056 0.000 0.339 195 H C 1.437 176.736 175.328 -0.050 0.000 1.109 195 H CA -0.046 55.826 56.048 -0.294 0.000 1.352 195 H CB 0.918 30.441 29.762 -0.399 0.000 1.461 195 H HN 0.745 nan 8.280 nan 0.000 0.533 196 H N 2.656 121.792 119.070 0.111 0.000 2.518 196 H HA -0.119 4.411 4.556 -0.044 0.000 0.289 196 H C 1.627 177.107 175.328 0.254 0.000 1.051 196 H CA 1.630 57.790 56.048 0.185 0.000 1.280 196 H CB -0.380 29.468 29.762 0.143 0.000 1.380 196 H HN 0.605 nan 8.280 nan 0.000 0.566 197 H N 0.829 120.297 119.070 0.663 0.000 2.326 197 H HA -0.062 4.465 4.556 -0.047 0.000 0.301 197 H C 0.844 176.275 175.328 0.171 0.000 1.081 197 H CA 1.598 57.876 56.048 0.383 0.000 1.334 197 H CB -0.491 29.335 29.762 0.106 0.000 1.385 197 H HN 0.742 nan 8.280 nan 0.000 0.504 198 H N 0.000 119.261 119.070 0.319 0.000 2.539 198 H HA 0.000 4.525 4.556 -0.052 0.000 0.296 198 H CA 0.000 56.160 56.048 0.187 0.000 1.023 198 H CB 0.000 29.820 29.762 0.097 0.000 1.292 198 H HN 0.000 nan 8.280 nan 0.000 0.496