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 1mr9_1_C DATA FIRST_RESID 2 DATA SEQUENCE GPNPXKXYPI EGNKSVQFIK PILEKLENVE VGEYSYYDSK NGETFDKQIL DATA SEQUENCE YHYPILNDKL KIGKFCSIGP GVTIIXNGAN HRXDGSTYPF NLFGNGWEKH DATA SEQUENCE XPKLDQLPIK GDTIIGNDVW IGKDVVIXPG VKIGDGAIVA ANSVVVKDIA DATA SEQUENCE PYXLAGGNPA NEIKQRFDQD TINQLLDIKW WNWPIDIINE NIDKILDNSI DATA SEQUENCE I 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.996 174.900 0.160 0.000 0.946 2 G CA 0.000 45.178 45.100 0.130 0.000 0.502 3 P HA 0.483 nan 4.420 nan 0.000 0.281 3 P C -1.089 176.369 177.300 0.262 0.000 1.264 3 P CA -0.869 62.384 63.100 0.254 0.000 0.824 3 P CB 1.108 33.017 31.700 0.348 0.000 1.092 4 N N 1.863 120.690 118.700 0.212 0.000 2.430 4 N HA 0.200 4.939 4.740 -0.001 0.000 0.265 4 N C -2.145 173.417 175.510 0.087 0.000 1.100 4 N CA -1.473 51.649 53.050 0.119 0.000 0.961 4 N CB 0.416 38.958 38.487 0.093 0.000 1.075 4 N HN 0.268 nan 8.380 nan 0.000 0.478 10 P HA 0.236 nan 4.420 nan 0.000 0.256 10 P C -0.207 177.073 177.300 -0.033 0.000 1.384 10 P CA 0.668 63.737 63.100 -0.052 0.000 0.879 10 P CB 0.613 32.141 31.700 -0.287 0.000 1.403 11 I N 0.430 120.993 120.570 -0.013 0.000 2.517 11 I HA 0.160 4.330 4.170 -0.001 0.000 0.280 11 I C -0.508 175.613 176.117 0.007 0.000 1.061 11 I CA -1.104 60.191 61.300 -0.009 0.000 1.091 11 I CB 1.578 39.555 38.000 -0.038 0.000 1.205 11 I HN -0.282 nan 8.210 nan 0.000 0.459 12 E N 5.189 125.398 120.200 0.015 0.000 2.729 12 E HA 0.280 4.629 4.350 -0.001 0.000 0.246 12 E C 1.034 177.626 176.600 -0.014 0.000 0.984 12 E CA 1.090 57.495 56.400 0.008 0.000 0.951 12 E CB -0.030 29.677 29.700 0.013 0.000 0.914 12 E HN 0.857 nan 8.360 nan 0.000 0.509 13 G N 3.680 112.459 108.800 -0.035 0.000 4.731 13 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.266 13 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.266 13 G C 0.167 175.014 174.900 -0.088 0.000 1.635 13 G CA -0.266 44.800 45.100 -0.057 0.000 1.229 13 G HN 0.618 nan 8.290 nan 0.000 0.663 14 N N 2.771 121.434 118.700 -0.062 0.000 2.034 14 N HA 0.263 5.002 4.740 -0.001 0.000 0.293 14 N C 1.014 176.452 175.510 -0.120 0.000 1.336 14 N CA 1.597 54.607 53.050 -0.066 0.000 0.819 14 N CB 0.575 39.043 38.487 -0.032 0.000 1.071 14 N HN 1.111 nan 8.380 nan 0.000 0.495 15 K N 0.829 121.119 120.400 -0.184 0.000 2.506 15 K HA 0.081 4.400 4.320 -0.001 0.000 0.204 15 K C 1.376 177.901 176.600 -0.125 0.000 1.045 15 K CA 0.255 56.302 56.287 -0.400 0.000 1.074 15 K CB 0.084 32.268 32.500 -0.527 0.000 0.842 15 K HN 0.624 nan 8.250 nan 0.000 0.514 16 S N -1.086 114.601 115.700 -0.021 0.000 2.506 16 S HA 0.143 4.613 4.470 -0.001 0.000 0.230 16 S C 0.835 175.465 174.600 0.049 0.000 1.066 16 S CA 0.462 58.670 58.200 0.013 0.000 0.940 16 S CB 0.057 63.240 63.200 -0.029 0.000 0.818 16 S HN 0.158 nan 8.310 nan 0.000 0.518 17 V N 3.080 123.035 119.914 0.069 0.000 2.470 17 V HA 0.346 4.465 4.120 -0.001 0.000 0.276 17 V C -0.609 175.545 176.094 0.101 0.000 1.040 17 V CA 0.108 62.467 62.300 0.099 0.000 1.008 17 V CB 0.554 32.416 31.823 0.065 0.000 0.990 17 V HN 0.571 nan 8.190 nan 0.000 0.477 18 Q N 4.696 124.546 119.800 0.084 0.000 2.323 18 Q HA 0.505 4.844 4.340 -0.001 0.000 0.271 18 Q C -1.043 174.982 176.000 0.042 0.000 1.048 18 Q CA -0.462 55.345 55.803 0.007 0.000 0.792 18 Q CB 2.439 31.221 28.738 0.073 0.000 1.280 18 Q HN 0.630 nan 8.270 nan 0.000 0.441 19 F N 2.765 122.747 119.950 0.052 0.000 2.504 19 F HA 0.068 4.595 4.527 -0.001 0.000 0.369 19 F C 1.588 177.367 175.800 -0.035 0.000 1.082 19 F CA -0.455 57.555 58.000 0.016 0.000 1.216 19 F CB 0.580 39.550 39.000 -0.049 0.000 1.108 19 F HN 0.621 nan 8.300 nan 0.000 0.554 20 I N 0.747 121.408 120.570 0.152 0.000 2.584 20 I HA -0.040 4.130 4.170 -0.001 0.000 0.255 20 I C 2.260 178.398 176.117 0.035 0.000 1.145 20 I CA 0.814 62.144 61.300 0.051 0.000 1.462 20 I CB -0.963 36.995 38.000 -0.071 0.000 1.102 20 I HN 0.582 nan 8.210 nan 0.000 0.433 21 K N 2.594 122.993 120.400 -0.001 0.000 1.988 21 K HA -0.146 4.173 4.320 -0.001 0.000 0.221 21 K C 0.346 176.929 176.600 -0.029 0.000 1.053 21 K CA 2.534 58.795 56.287 -0.043 0.000 0.959 21 K CB -3.075 29.358 32.500 -0.112 0.000 0.728 21 K HN 0.444 nan 8.250 nan 0.000 0.447 22 P HA -0.206 nan 4.420 nan 0.000 0.215 22 P C 1.676 178.964 177.300 -0.021 0.000 1.163 22 P CA 1.758 64.840 63.100 -0.031 0.000 0.894 22 P CB -0.280 31.402 31.700 -0.030 0.000 0.791 23 I N -0.655 119.906 120.570 -0.014 0.000 2.069 23 I HA -0.252 3.917 4.170 -0.001 0.000 0.237 23 I C 2.579 178.698 176.117 0.003 0.000 1.053 23 I CA 1.618 62.915 61.300 -0.006 0.000 1.311 23 I CB -0.969 37.040 38.000 0.015 0.000 1.030 23 I HN -0.154 nan 8.210 nan 0.000 0.398 24 L N 0.513 121.747 121.223 0.018 0.000 2.549 24 L HA -0.141 4.198 4.340 -0.001 0.000 0.229 24 L C 2.276 179.144 176.870 -0.003 0.000 1.158 24 L CA 0.565 55.411 54.840 0.010 0.000 0.842 24 L CB -0.524 41.553 42.059 0.030 0.000 0.952 24 L HN 0.327 nan 8.230 nan 0.000 0.452 25 E N 1.343 121.537 120.200 -0.010 0.000 2.478 25 E HA -0.155 4.195 4.350 -0.001 0.000 0.198 25 E C 2.153 178.747 176.600 -0.011 0.000 1.046 25 E CA 1.248 57.639 56.400 -0.016 0.000 0.870 25 E CB 0.115 29.799 29.700 -0.027 0.000 0.818 25 E HN 0.322 nan 8.360 nan 0.000 0.527 26 K N 0.739 121.135 120.400 -0.008 0.000 2.137 26 K HA 0.164 4.484 4.320 -0.001 0.000 0.202 26 K C 1.104 177.705 176.600 0.000 0.000 1.052 26 K CA 0.871 57.155 56.287 -0.005 0.000 0.961 26 K CB -0.765 31.732 32.500 -0.005 0.000 0.741 26 K HN 0.255 nan 8.250 nan 0.000 0.452 27 L N 1.775 123.000 121.223 0.004 0.000 2.456 27 L HA 0.089 4.429 4.340 -0.001 0.000 0.272 27 L C 0.590 177.478 176.870 0.030 0.000 1.189 27 L CA -0.187 54.665 54.840 0.019 0.000 0.846 27 L CB 1.172 43.245 42.059 0.023 0.000 1.111 27 L HN 0.554 nan 8.230 nan 0.000 0.475 28 E N 3.850 124.071 120.200 0.035 0.000 2.331 28 E HA 0.007 4.357 4.350 -0.001 0.000 0.272 28 E C 0.084 176.728 176.600 0.073 0.000 1.036 28 E CA -0.295 56.122 56.400 0.028 0.000 0.864 28 E CB 0.485 30.182 29.700 -0.005 0.000 1.035 28 E HN 0.652 nan 8.360 nan 0.000 0.408 29 N N 0.981 119.714 118.700 0.055 0.000 2.713 29 N HA -0.185 4.554 4.740 -0.001 0.000 0.251 29 N C -0.953 174.627 175.510 0.117 0.000 1.117 29 N CA 0.654 53.755 53.050 0.085 0.000 0.770 29 N CB -1.141 37.400 38.487 0.089 0.000 1.137 29 N HN 0.120 nan 8.380 nan 0.000 0.566 30 V N 0.867 120.827 119.914 0.076 0.000 2.357 30 V HA 0.280 4.399 4.120 -0.001 0.000 0.284 30 V C 0.268 176.360 176.094 -0.002 0.000 1.018 30 V CA -0.504 61.803 62.300 0.012 0.000 0.841 30 V CB 2.041 33.857 31.823 -0.011 0.000 0.991 30 V HN 0.106 nan 8.190 nan 0.000 0.437 31 E N 3.835 124.026 120.200 -0.015 0.000 2.171 31 E HA 0.718 5.068 4.350 -0.001 0.000 0.271 31 E C -1.484 175.094 176.600 -0.036 0.000 0.916 31 E CA -0.382 56.005 56.400 -0.023 0.000 0.774 31 E CB 2.034 31.722 29.700 -0.021 0.000 1.128 31 E HN 0.470 nan 8.360 nan 0.000 0.403 32 V N 2.414 122.302 119.914 -0.044 0.000 3.001 32 V HA 0.677 4.797 4.120 -0.001 0.000 0.314 32 V C 0.297 176.339 176.094 -0.087 0.000 1.099 32 V CA -0.746 61.519 62.300 -0.058 0.000 0.989 32 V CB 2.134 33.931 31.823 -0.043 0.000 1.040 32 V HN 0.779 nan 8.190 nan 0.000 0.434 33 G N 1.320 110.053 108.800 -0.112 0.000 2.371 33 G HA2 0.567 4.527 3.960 -0.001 0.000 0.326 33 G HA3 0.567 4.527 3.960 -0.001 0.000 0.326 33 G C -0.273 174.494 174.900 -0.221 0.000 1.127 33 G CA -0.394 44.617 45.100 -0.149 0.000 0.885 33 G HN 0.710 nan 8.290 nan 0.000 0.477 34 E N 1.305 121.329 120.200 -0.293 0.000 2.467 34 E HA -0.095 4.255 4.350 -0.001 0.000 0.264 34 E C -0.245 175.994 176.600 -0.602 0.000 1.020 34 E CA 0.146 56.231 56.400 -0.525 0.000 0.945 34 E CB 0.540 29.868 29.700 -0.620 0.000 0.942 34 E HN 0.779 nan 8.360 nan 0.000 0.449 35 Y N -1.222 118.628 120.300 -0.749 0.000 4.539 35 Y HA -0.267 4.282 4.550 -0.001 0.000 0.310 35 Y C 0.549 176.301 175.900 -0.248 0.000 1.063 35 Y CA 1.028 58.631 58.100 -0.828 0.000 1.767 35 Y CB -1.343 36.487 38.460 -1.049 0.000 0.963 35 Y HN 0.426 nan 8.280 nan 0.000 0.425 36 S N 1.532 117.210 115.700 -0.037 0.000 2.510 36 S HA 0.371 4.841 4.470 -0.001 0.000 0.279 36 S C -0.436 174.362 174.600 0.329 0.000 1.284 36 S CA -0.115 58.177 58.200 0.152 0.000 1.059 36 S CB 0.031 63.232 63.200 0.002 0.000 0.901 36 S HN 0.322 nan 8.310 nan 0.000 0.491 37 Y N 1.886 122.291 120.300 0.174 0.000 2.549 37 Y HA 0.766 5.315 4.550 -0.001 0.000 0.339 37 Y C -0.960 174.954 175.900 0.024 0.000 1.053 37 Y CA -1.665 56.524 58.100 0.148 0.000 1.105 37 Y CB 0.836 39.384 38.460 0.147 0.000 1.258 37 Y HN 0.532 nan 8.280 nan 0.000 0.478 38 Y N 1.843 121.926 120.300 -0.361 0.000 2.468 38 Y HA 0.449 4.999 4.550 -0.001 0.000 0.342 38 Y C -1.553 174.155 175.900 -0.320 0.000 1.021 38 Y CA -1.581 56.206 58.100 -0.523 0.000 1.079 38 Y CB 1.964 40.108 38.460 -0.527 0.000 1.226 38 Y HN 0.850 nan 8.280 nan 0.000 0.460 39 D N 2.822 122.663 120.400 -0.932 0.000 2.425 39 D HA 0.276 4.915 4.640 -0.001 0.000 0.240 39 D C -1.102 174.699 176.300 -0.831 0.000 1.080 39 D CA -0.118 53.514 54.000 -0.613 0.000 0.836 39 D CB 1.377 41.983 40.800 -0.322 0.000 1.125 39 D HN 0.475 nan 8.370 nan 0.000 0.525 40 S N 3.075 118.482 115.700 -0.488 0.000 2.531 40 S HA 0.070 4.539 4.470 -0.001 0.000 0.279 40 S C 1.172 175.672 174.600 -0.166 0.000 1.305 40 S CA -0.300 57.714 58.200 -0.310 0.000 1.058 40 S CB 0.943 64.127 63.200 -0.028 0.000 0.899 40 S HN 0.561 nan 8.310 nan 0.000 0.493 41 K N 3.177 123.535 120.400 -0.070 0.000 2.116 41 K HA 0.148 4.468 4.320 -0.001 0.000 0.203 41 K C 0.755 177.360 176.600 0.009 0.000 1.052 41 K CA 1.054 57.333 56.287 -0.013 0.000 0.952 41 K CB 0.128 32.654 32.500 0.043 0.000 0.729 41 K HN 0.475 nan 8.250 nan 0.000 0.446 42 N N -1.903 116.817 118.700 0.034 0.000 2.082 42 N HA 0.134 4.874 4.740 -0.001 0.000 0.228 42 N C 0.013 175.545 175.510 0.036 0.000 1.341 42 N CA 0.776 53.844 53.050 0.031 0.000 0.873 42 N CB 1.939 40.448 38.487 0.036 0.000 1.137 42 N HN 0.340 nan 8.380 nan 0.000 0.505 43 G N 1.352 110.184 108.800 0.052 0.000 2.218 43 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.216 43 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.216 43 G C 0.002 174.971 174.900 0.116 0.000 0.994 43 G CA 0.147 45.286 45.100 0.065 0.000 0.637 43 G HN 0.378 nan 8.290 nan 0.000 0.505 44 E N 2.198 122.475 120.200 0.128 0.000 2.437 44 E HA 0.340 4.690 4.350 -0.001 0.000 0.263 44 E C 0.416 177.156 176.600 0.235 0.000 1.030 44 E CA 0.863 57.352 56.400 0.147 0.000 0.934 44 E CB 0.125 29.900 29.700 0.124 0.000 0.943 44 E HN 0.657 nan 8.360 nan 0.000 0.444 45 T N 0.513 115.176 114.554 0.181 0.000 2.922 45 T HA 0.241 4.591 4.350 -0.001 0.000 0.285 45 T C 0.751 175.537 174.700 0.142 0.000 1.005 45 T CA -0.786 61.438 62.100 0.207 0.000 1.061 45 T CB 0.532 69.476 68.868 0.127 0.000 1.007 45 T HN 0.431 nan 8.240 nan 0.000 0.502 46 F N 2.089 121.997 119.950 -0.071 0.000 2.161 46 F HA -0.079 4.447 4.527 -0.001 0.000 0.300 46 F C 1.979 177.619 175.800 -0.266 0.000 1.089 46 F CA 1.604 59.372 58.000 -0.387 0.000 1.282 46 F CB -0.859 37.894 39.000 -0.411 0.000 1.010 46 F HN 0.877 nan 8.300 nan 0.000 0.485 47 D N -0.201 120.118 120.400 -0.135 0.000 2.149 47 D HA -0.304 4.336 4.640 -0.001 0.000 0.194 47 D C 1.742 177.883 176.300 -0.265 0.000 1.001 47 D CA 1.870 55.754 54.000 -0.195 0.000 0.849 47 D CB -0.693 40.059 40.800 -0.080 0.000 0.939 47 D HN 0.205 nan 8.370 nan 0.000 0.449 48 K N -0.589 119.691 120.400 -0.201 0.000 2.519 48 K HA -0.013 4.307 4.320 -0.001 0.000 0.196 48 K C 1.744 178.177 176.600 -0.279 0.000 1.041 48 K CA 0.685 56.860 56.287 -0.187 0.000 0.954 48 K CB 0.132 32.573 32.500 -0.099 0.000 0.774 48 K HN 0.302 nan 8.250 nan 0.000 0.480 49 Q N -0.216 119.311 119.800 -0.456 0.000 2.319 49 Q HA 0.171 4.511 4.340 -0.001 0.000 0.209 49 Q C 0.115 175.762 176.000 -0.587 0.000 0.884 49 Q CA 0.217 55.692 55.803 -0.547 0.000 0.938 49 Q CB 0.669 28.916 28.738 -0.818 0.000 1.098 49 Q HN 0.329 nan 8.270 nan 0.000 0.517 50 I N 2.095 122.317 120.570 -0.580 0.000 2.441 50 I HA 0.200 4.370 4.170 -0.001 0.000 0.287 50 I C -0.231 175.657 176.117 -0.381 0.000 1.049 50 I CA -0.141 60.882 61.300 -0.462 0.000 1.381 50 I CB 0.557 38.283 38.000 -0.456 0.000 1.409 50 I HN -0.135 nan 8.210 nan 0.000 0.523 51 L N 6.223 127.224 121.223 -0.370 0.000 2.388 51 L HA 0.421 4.761 4.340 -0.001 0.000 0.264 51 L C -0.982 175.597 176.870 -0.486 0.000 0.998 51 L CA -1.022 53.477 54.840 -0.568 0.000 0.817 51 L CB 1.356 42.987 42.059 -0.713 0.000 1.338 51 L HN 0.521 nan 8.230 nan 0.000 0.414 52 Y N 1.220 121.358 120.300 -0.270 0.000 3.001 52 Y HA -0.276 4.273 4.550 -0.001 0.000 0.199 52 Y C 0.207 175.739 175.900 -0.614 0.000 1.320 52 Y CA 0.460 58.289 58.100 -0.452 0.000 0.974 52 Y CB -1.932 36.465 38.460 -0.106 0.000 1.291 52 Y HN 0.594 nan 8.280 nan 0.000 0.465 53 H N 1.173 119.701 119.070 -0.905 0.000 2.791 53 H HA 0.398 4.953 4.556 -0.001 0.000 0.272 53 H C -1.329 173.675 175.328 -0.540 0.000 1.188 53 H CA -0.826 54.893 56.048 -0.549 0.000 1.436 53 H CB 0.276 29.840 29.762 -0.329 0.000 1.467 53 H HN 0.253 nan 8.280 nan 0.000 0.500 54 Y N 4.896 125.063 120.300 -0.222 0.000 2.328 54 Y HA 0.253 4.803 4.550 -0.000 0.000 0.337 54 Y C -1.710 174.044 175.900 -0.244 0.000 0.966 54 Y CA -2.896 55.081 58.100 -0.205 0.000 1.136 54 Y CB 1.300 39.706 38.460 -0.089 0.000 1.170 54 Y HN 0.509 nan 8.280 nan 0.000 0.470 55 P HA -0.221 nan 4.420 nan 0.000 0.217 55 P C 1.476 178.749 177.300 -0.044 0.000 1.148 55 P CA 1.323 64.357 63.100 -0.109 0.000 0.834 55 P CB 0.334 31.994 31.700 -0.067 0.000 0.783 56 I N -1.676 118.892 120.570 -0.004 0.000 3.334 56 I HA -0.049 4.120 4.170 -0.001 0.000 0.282 56 I C 1.473 177.593 176.117 0.005 0.000 1.313 56 I CA 0.974 62.271 61.300 -0.005 0.000 1.396 56 I CB -0.558 37.434 38.000 -0.014 0.000 1.054 56 I HN -0.143 nan 8.210 nan 0.000 0.495 57 L N -0.081 121.152 121.223 0.016 0.000 2.664 57 L HA 0.278 4.617 4.340 -0.001 0.000 0.233 57 L C 1.504 178.379 176.870 0.009 0.000 1.113 57 L CA 0.725 55.579 54.840 0.024 0.000 0.896 57 L CB -0.836 41.260 42.059 0.062 0.000 1.163 57 L HN 0.361 nan 8.230 nan 0.000 0.497 58 N N 0.441 119.135 118.700 -0.009 0.000 2.828 58 N HA -0.211 4.528 4.740 -0.001 0.000 0.248 58 N C 0.142 175.659 175.510 0.013 0.000 1.044 58 N CA 1.201 54.249 53.050 -0.004 0.000 0.851 58 N CB -2.357 36.131 38.487 0.001 0.000 1.136 58 N HN 0.650 nan 8.380 nan 0.000 0.572 59 D N -0.839 119.576 120.400 0.025 0.000 2.304 59 D HA 0.626 5.266 4.640 -0.001 0.000 0.247 59 D C 0.063 176.423 176.300 0.099 0.000 1.089 59 D CA 0.063 54.096 54.000 0.054 0.000 0.910 59 D CB 1.166 42.005 40.800 0.065 0.000 1.199 59 D HN 0.423 nan 8.370 nan 0.000 0.426 60 K N 0.512 120.957 120.400 0.074 0.000 2.259 60 K HA 0.522 4.842 4.320 -0.001 0.000 0.252 60 K C -1.086 175.527 176.600 0.022 0.000 0.936 60 K CA -0.897 55.434 56.287 0.073 0.000 0.810 60 K CB 1.769 34.290 32.500 0.035 0.000 1.143 60 K HN 0.400 nan 8.250 nan 0.000 0.427 61 L N 2.489 123.706 121.223 -0.011 0.000 2.276 61 L HA 0.440 4.779 4.340 -0.001 0.000 0.286 61 L C -0.901 175.937 176.870 -0.054 0.000 1.024 61 L CA -0.110 54.679 54.840 -0.084 0.000 0.826 61 L CB 0.680 42.615 42.059 -0.207 0.000 1.211 61 L HN 0.455 nan 8.230 nan 0.000 0.422 62 K N 5.773 126.143 120.400 -0.049 0.000 2.265 62 K HA 0.621 4.941 4.320 -0.001 0.000 0.267 62 K C -1.332 175.231 176.600 -0.061 0.000 0.994 62 K CA -0.405 55.852 56.287 -0.049 0.000 0.860 62 K CB 0.834 33.307 32.500 -0.045 0.000 1.099 62 K HN 0.618 nan 8.250 nan 0.000 0.448 63 I N 3.610 124.142 120.570 -0.064 0.000 2.436 63 I HA 0.312 4.481 4.170 -0.001 0.000 0.289 63 I C 0.820 176.874 176.117 -0.106 0.000 1.010 63 I CA -0.877 60.377 61.300 -0.076 0.000 1.098 63 I CB 2.027 39.998 38.000 -0.048 0.000 1.266 63 I HN 0.800 nan 8.210 nan 0.000 0.434 64 G N 5.504 114.215 108.800 -0.149 0.000 2.580 64 G HA2 0.307 4.267 3.960 -0.001 0.000 0.225 64 G HA3 0.307 4.267 3.960 -0.001 0.000 0.225 64 G C -0.278 174.506 174.900 -0.193 0.000 1.521 64 G CA -0.396 44.583 45.100 -0.202 0.000 1.068 64 G HN 0.492 nan 8.290 nan 0.000 0.564 65 K N -0.884 119.370 120.400 -0.243 0.000 2.156 65 K HA 0.412 4.732 4.320 -0.001 0.000 0.254 65 K C -1.017 175.536 176.600 -0.078 0.000 0.950 65 K CA -0.665 55.504 56.287 -0.196 0.000 0.849 65 K CB 1.516 33.966 32.500 -0.083 0.000 1.100 65 K HN 0.270 nan 8.250 nan 0.000 0.434 66 F N -0.108 119.849 119.950 0.012 0.000 2.667 66 F HA -0.276 4.250 4.527 -0.001 0.000 0.250 66 F C -0.121 175.702 175.800 0.039 0.000 1.029 66 F CA -0.043 58.001 58.000 0.074 0.000 0.944 66 F CB -1.554 37.494 39.000 0.080 0.000 0.994 66 F HN 0.360 nan 8.300 nan 0.000 0.842 67 C N 1.082 120.478 119.300 0.160 0.000 2.411 67 C HA 0.702 5.162 4.460 -0.001 0.000 0.330 67 C C 0.536 175.677 174.990 0.252 0.000 1.224 67 C CA -0.674 58.426 59.018 0.137 0.000 1.770 67 C CB 1.770 29.518 27.740 0.014 0.000 2.297 67 C HN 0.572 nan 8.230 nan 0.000 0.507 68 S N 3.037 118.898 115.700 0.269 0.000 2.438 68 S HA 0.614 5.084 4.470 -0.001 0.000 0.316 68 S C -0.564 174.088 174.600 0.088 0.000 1.084 68 S CA -0.233 58.140 58.200 0.288 0.000 1.107 68 S CB 0.172 63.645 63.200 0.456 0.000 0.981 68 S HN 0.521 nan 8.310 nan 0.000 0.466 69 I N 2.502 122.940 120.570 -0.219 0.000 2.406 69 I HA 0.555 4.725 4.170 -0.001 0.000 0.290 69 I C 0.812 176.833 176.117 -0.159 0.000 0.999 69 I CA -0.711 60.514 61.300 -0.124 0.000 1.124 69 I CB 1.775 39.660 38.000 -0.192 0.000 1.289 69 I HN 0.646 nan 8.210 nan 0.000 0.441 70 G N 5.496 114.282 108.800 -0.023 0.000 2.531 70 G HA2 0.626 4.585 3.960 -0.001 0.000 0.313 70 G HA3 0.626 4.585 3.960 -0.001 0.000 0.313 70 G C -2.800 172.099 174.900 -0.002 0.000 1.238 70 G CA -1.499 43.559 45.100 -0.070 0.000 0.994 70 G HN 0.335 nan 8.290 nan 0.000 0.493 71 P HA 0.212 nan 4.420 nan 0.000 0.275 71 P C 0.774 178.145 177.300 0.118 0.000 1.227 71 P CA 1.134 64.221 63.100 -0.022 0.000 0.781 71 P CB 1.288 32.946 31.700 -0.071 0.000 0.906 72 G N 1.478 110.404 108.800 0.211 0.000 2.225 72 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.254 72 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.254 72 G C 0.069 175.046 174.900 0.128 0.000 0.988 72 G CA -0.045 45.136 45.100 0.135 0.000 0.625 72 G HN 0.536 nan 8.290 nan 0.000 0.527 73 V N 2.894 122.934 119.914 0.210 0.000 2.458 73 V HA 0.437 4.557 4.120 -0.001 0.000 0.287 73 V C 1.067 177.199 176.094 0.064 0.000 1.009 73 V CA 1.179 63.572 62.300 0.154 0.000 1.091 73 V CB 0.546 32.513 31.823 0.240 0.000 0.960 73 V HN 0.860 nan 8.190 nan 0.000 0.476 74 T N 3.844 118.390 114.554 -0.014 0.000 2.807 74 T HA 0.761 5.111 4.350 -0.001 0.000 0.279 74 T C -0.738 173.902 174.700 -0.100 0.000 0.993 74 T CA -0.685 61.350 62.100 -0.108 0.000 0.970 74 T CB 1.451 70.268 68.868 -0.086 0.000 0.950 74 T HN 0.261 nan 8.240 nan 0.000 0.441 75 I N 3.958 124.422 120.570 -0.178 0.000 2.336 75 I HA 0.400 4.570 4.170 -0.001 0.000 0.292 75 I C -0.184 175.857 176.117 -0.127 0.000 0.991 75 I CA -1.029 60.188 61.300 -0.139 0.000 1.227 75 I CB 1.103 38.998 38.000 -0.175 0.000 1.366 75 I HN 0.500 nan 8.210 nan 0.000 0.466 79 G N 1.018 109.901 108.800 0.138 0.000 2.537 79 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.220 79 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.220 79 G C 1.421 176.405 174.900 0.140 0.000 1.111 79 G CA 1.387 46.656 45.100 0.282 0.000 0.748 79 G HN 0.419 nan 8.290 nan 0.000 0.564 80 A N 0.345 123.143 122.820 -0.036 0.000 1.968 80 A HA 0.076 4.395 4.320 -0.001 0.000 0.217 80 A C 1.335 178.816 177.584 -0.172 0.000 1.169 80 A CA 0.223 52.034 52.037 -0.377 0.000 0.638 80 A CB -0.126 18.620 19.000 -0.424 0.000 0.812 80 A HN 0.332 nan 8.150 nan 0.000 0.446 81 N N 0.938 119.605 118.700 -0.056 0.000 2.513 81 N HA 0.097 4.837 4.740 -0.001 0.000 0.268 81 N C -0.592 174.942 175.510 0.041 0.000 1.180 81 N CA 0.167 53.220 53.050 0.005 0.000 0.948 81 N CB 0.168 38.659 38.487 0.006 0.000 1.083 81 N HN 0.458 nan 8.380 nan 0.000 0.455 82 H N 1.198 120.220 119.070 -0.081 0.000 2.582 82 H HA 0.078 4.634 4.556 -0.001 0.000 0.345 82 H C 0.866 176.170 175.328 -0.040 0.000 1.104 82 H CA -0.260 55.747 56.048 -0.068 0.000 1.390 82 H CB 1.730 31.447 29.762 -0.074 0.000 1.461 82 H HN 0.396 nan 8.280 nan 0.000 0.551 86 G N 1.000 109.823 108.800 0.039 0.000 3.195 86 G HA2 0.430 4.389 3.960 -0.001 0.000 0.217 86 G HA3 0.430 4.389 3.960 -0.001 0.000 0.217 86 G C -0.856 174.077 174.900 0.055 0.000 1.166 86 G CA 0.119 45.247 45.100 0.046 0.000 0.812 86 G HN 0.181 nan 8.290 nan 0.000 0.617 87 S N -0.525 115.221 115.700 0.077 0.000 2.558 87 S HA 0.247 4.717 4.470 -0.001 0.000 0.287 87 S C 1.432 176.091 174.600 0.099 0.000 1.321 87 S CA 0.891 59.145 58.200 0.089 0.000 1.048 87 S CB 0.549 63.831 63.200 0.137 0.000 0.844 87 S HN 1.115 nan 8.310 nan 0.000 0.512 88 T N 2.563 117.170 114.554 0.089 0.000 3.186 88 T HA 0.174 4.524 4.350 -0.001 0.000 0.257 88 T C -0.078 174.742 174.700 0.200 0.000 1.029 88 T CA -0.285 61.891 62.100 0.126 0.000 0.916 88 T CB -0.498 68.411 68.868 0.068 0.000 1.041 88 T HN 0.609 nan 8.240 nan 0.000 0.562 89 Y N 3.891 124.146 120.300 -0.076 0.000 2.350 89 Y HA 0.411 4.961 4.550 -0.001 0.000 0.340 89 Y C -2.376 173.313 175.900 -0.352 0.000 1.006 89 Y CA -2.968 54.988 58.100 -0.240 0.000 1.166 89 Y CB 1.456 39.589 38.460 -0.544 0.000 1.168 89 Y HN 0.013 nan 8.280 nan 0.000 0.502 90 P HA 0.054 nan 4.420 nan 0.000 0.230 90 P C 0.360 177.532 177.300 -0.213 0.000 1.791 90 P CA 0.296 63.187 63.100 -0.348 0.000 1.020 90 P CB -0.725 30.711 31.700 -0.440 0.000 1.977 91 F N 1.637 121.573 119.950 -0.023 0.000 2.176 91 F HA -0.287 4.240 4.527 -0.000 0.000 0.301 91 F C 2.168 178.093 175.800 0.209 0.000 1.071 91 F CA 1.626 59.613 58.000 -0.023 0.000 1.289 91 F CB -0.824 37.893 39.000 -0.472 0.000 1.028 91 F HN 0.269 nan 8.300 nan 0.000 0.494 92 N N 0.620 119.471 118.700 0.251 0.000 2.467 92 N HA -0.094 4.645 4.740 -0.001 0.000 0.184 92 N C 1.566 177.126 175.510 0.085 0.000 1.106 92 N CA 0.645 53.826 53.050 0.218 0.000 0.892 92 N CB -0.674 37.889 38.487 0.126 0.000 0.969 92 N HN 0.362 nan 8.380 nan 0.000 0.454 93 L N -0.551 120.603 121.223 -0.116 0.000 2.083 93 L HA -0.026 4.314 4.340 -0.001 0.000 0.209 93 L C 1.244 177.927 176.870 -0.312 0.000 1.083 93 L CA 1.347 55.937 54.840 -0.418 0.000 0.752 93 L CB -0.294 41.181 42.059 -0.972 0.000 0.899 93 L HN 0.030 nan 8.230 nan 0.000 0.433 94 F N -0.864 119.227 119.950 0.234 0.000 2.727 94 F HA 0.304 4.831 4.527 -0.001 0.000 0.302 94 F C 1.750 177.648 175.800 0.162 0.000 1.097 94 F CA 0.208 58.338 58.000 0.218 0.000 1.330 94 F CB -0.396 38.807 39.000 0.339 0.000 1.084 94 F HN 0.112 nan 8.300 nan 0.000 0.578 95 G N 1.080 110.081 108.800 0.334 0.000 2.578 95 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.284 95 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.284 95 G C 0.627 175.606 174.900 0.132 0.000 1.283 95 G CA 0.540 45.769 45.100 0.215 0.000 0.944 95 G HN 1.327 nan 8.290 nan 0.000 0.558 96 N N -1.231 117.503 118.700 0.055 0.000 2.696 96 N HA 0.301 5.040 4.740 -0.001 0.000 0.256 96 N C 2.113 177.609 175.510 -0.023 0.000 1.031 96 N CA 1.417 54.456 53.050 -0.019 0.000 0.730 96 N CB -1.409 37.019 38.487 -0.099 0.000 0.894 96 N HN 2.989 nan 8.380 nan 0.000 0.544 97 G N -2.012 106.837 108.800 0.081 0.000 2.345 97 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.218 97 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.218 97 G C 0.988 176.100 174.900 0.353 0.000 1.058 97 G CA 1.097 46.287 45.100 0.149 0.000 0.632 97 G HN 1.029 nan 8.290 nan 0.000 0.508 98 W N 2.871 124.282 121.300 0.185 0.000 2.465 98 W HA 0.162 4.821 4.660 -0.001 0.000 0.268 98 W C 2.518 179.207 176.519 0.283 0.000 1.242 98 W CA 1.302 58.808 57.345 0.269 0.000 1.248 98 W CB -0.255 29.383 29.460 0.296 0.000 1.118 98 W HN 0.678 nan 8.180 nan 0.000 0.587 99 E N 0.643 121.076 120.200 0.389 0.000 2.267 99 E HA -0.205 4.145 4.350 -0.001 0.000 0.197 99 E C 1.784 178.485 176.600 0.168 0.000 0.998 99 E CA 2.002 58.543 56.400 0.234 0.000 0.830 99 E CB -1.020 28.766 29.700 0.142 0.000 0.751 99 E HN 0.267 nan 8.360 nan 0.000 0.491 100 K N 1.413 121.909 120.400 0.159 0.000 2.589 100 K HA -0.017 4.302 4.320 -0.001 0.000 0.192 100 K C 0.678 177.194 176.600 -0.140 0.000 1.029 100 K CA 0.771 57.050 56.287 -0.012 0.000 1.031 100 K CB -0.759 31.692 32.500 -0.081 0.000 0.821 100 K HN 0.361 nan 8.250 nan 0.000 0.502 104 K N 2.725 123.122 120.400 -0.006 0.000 2.368 104 K HA 0.281 4.601 4.320 -0.001 0.000 0.282 104 K C 1.138 177.733 176.600 -0.009 0.000 1.035 104 K CA -0.796 55.484 56.287 -0.011 0.000 0.973 104 K CB 1.401 33.895 32.500 -0.011 0.000 0.957 104 K HN 0.293 nan 8.250 nan 0.000 0.474 105 L N 1.838 123.054 121.223 -0.012 0.000 2.114 105 L HA -0.474 3.865 4.340 -0.001 0.000 0.245 105 L C 2.000 178.869 176.870 -0.003 0.000 1.114 105 L CA 2.386 57.221 54.840 -0.008 0.000 0.843 105 L CB -0.803 41.251 42.059 -0.007 0.000 0.945 105 L HN 1.026 nan 8.230 nan 0.000 0.446 106 D N -0.280 120.118 120.400 -0.002 0.000 2.200 106 D HA -0.307 4.332 4.640 -0.001 0.000 0.192 106 D C 1.629 177.931 176.300 0.003 0.000 1.008 106 D CA 2.051 56.051 54.000 0.001 0.000 0.872 106 D CB -0.872 39.928 40.800 0.000 0.000 0.923 106 D HN 0.674 nan 8.370 nan 0.000 0.447 107 Q N 0.057 119.859 119.800 0.003 0.000 2.344 107 Q HA 0.213 4.552 4.340 -0.001 0.000 0.212 107 Q C 0.220 176.224 176.000 0.006 0.000 0.943 107 Q CA -0.007 55.800 55.803 0.007 0.000 0.955 107 Q CB -0.216 28.528 28.738 0.010 0.000 1.000 107 Q HN 0.365 nan 8.270 nan 0.000 0.488 108 L N 1.558 122.783 121.223 0.003 0.000 2.344 108 L HA 0.455 4.794 4.340 -0.001 0.000 0.272 108 L C -2.091 174.784 176.870 0.008 0.000 1.035 108 L CA -2.677 52.165 54.840 0.003 0.000 0.807 108 L CB 1.025 43.085 42.059 0.002 0.000 1.237 108 L HN -0.031 nan 8.230 nan 0.000 0.442 109 P HA 0.071 nan 4.420 nan 0.000 0.265 109 P C -0.968 176.341 177.300 0.015 0.000 1.187 109 P CA 0.047 63.155 63.100 0.012 0.000 0.766 109 P CB 0.524 32.232 31.700 0.013 0.000 0.820 110 I N 1.955 122.533 120.570 0.012 0.000 2.531 110 I HA 0.367 4.537 4.170 -0.001 0.000 0.283 110 I C 0.642 176.765 176.117 0.011 0.000 1.083 110 I CA -0.571 60.737 61.300 0.014 0.000 1.071 110 I CB 1.030 39.038 38.000 0.013 0.000 1.210 110 I HN 0.312 nan 8.210 nan 0.000 0.450 111 K N 4.694 125.101 120.400 0.011 0.000 2.358 111 K HA 0.819 5.138 4.320 -0.001 0.000 0.197 111 K C 0.805 177.408 176.600 0.006 0.000 1.025 111 K CA 0.425 56.716 56.287 0.007 0.000 1.104 111 K CB -0.257 32.246 32.500 0.004 0.000 0.855 111 K HN 1.488 nan 8.250 nan 0.000 0.531 112 G N -0.233 108.573 108.800 0.009 0.000 2.306 112 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.262 112 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.262 112 G C -1.878 173.028 174.900 0.010 0.000 1.263 112 G CA -0.180 44.925 45.100 0.008 0.000 1.088 112 G HN 0.226 nan 8.290 nan 0.000 0.489 113 D N -0.014 120.390 120.400 0.005 0.000 2.387 113 D HA 0.691 5.330 4.640 -0.001 0.000 0.255 113 D C -0.131 176.163 176.300 -0.009 0.000 1.081 113 D CA 0.174 54.176 54.000 0.004 0.000 0.994 113 D CB 1.477 42.278 40.800 0.002 0.000 1.127 113 D HN 0.382 nan 8.370 nan 0.000 0.513 114 T N 1.283 115.826 114.554 -0.019 0.000 2.815 114 T HA 0.415 4.765 4.350 -0.001 0.000 0.289 114 T C -0.293 174.382 174.700 -0.042 0.000 1.000 114 T CA -0.581 61.499 62.100 -0.033 0.000 0.958 114 T CB 0.513 69.353 68.868 -0.047 0.000 0.944 114 T HN 0.122 nan 8.240 nan 0.000 0.442 115 I N 4.860 125.404 120.570 -0.043 0.000 2.390 115 I HA 0.439 4.608 4.170 -0.001 0.000 0.283 115 I C -0.207 175.871 176.117 -0.066 0.000 1.016 115 I CA -0.746 60.523 61.300 -0.052 0.000 1.151 115 I CB 1.138 39.111 38.000 -0.046 0.000 1.293 115 I HN 0.594 nan 8.210 nan 0.000 0.458 116 I N 5.205 125.730 120.570 -0.075 0.000 2.321 116 I HA 0.403 4.573 4.170 -0.001 0.000 0.291 116 I C 1.164 177.197 176.117 -0.139 0.000 0.998 116 I CA -0.220 61.024 61.300 -0.093 0.000 1.227 116 I CB 1.800 39.757 38.000 -0.071 0.000 1.368 116 I HN 0.649 nan 8.210 nan 0.000 0.466 117 G N 5.378 114.067 108.800 -0.185 0.000 2.514 117 G HA2 0.163 4.123 3.960 -0.001 0.000 0.245 117 G HA3 0.163 4.123 3.960 -0.001 0.000 0.245 117 G C -0.280 174.379 174.900 -0.402 0.000 1.488 117 G CA -0.469 44.460 45.100 -0.284 0.000 1.063 117 G HN 0.643 nan 8.290 nan 0.000 0.557 118 N N -0.444 117.831 118.700 -0.709 0.000 2.456 118 N HA 0.411 5.150 4.740 -0.001 0.000 0.296 118 N C -0.729 174.301 175.510 -0.799 0.000 1.102 118 N CA -0.416 52.071 53.050 -0.938 0.000 0.924 118 N CB 1.409 38.728 38.487 -1.947 0.000 1.186 118 N HN 0.467 nan 8.380 nan 0.000 0.492 119 D N -0.185 119.979 120.400 -0.392 0.000 2.746 119 D HA -0.147 4.493 4.640 -0.001 0.000 0.241 119 D C -1.514 174.745 176.300 -0.068 0.000 1.140 119 D CA 0.503 54.450 54.000 -0.088 0.000 0.707 119 D CB -0.630 40.197 40.800 0.044 0.000 1.034 119 D HN 0.204 nan 8.370 nan 0.000 0.423 120 V N 1.736 121.630 119.914 -0.033 0.000 2.409 120 V HA 0.419 4.538 4.120 -0.001 0.000 0.291 120 V C 0.088 176.287 176.094 0.175 0.000 1.020 120 V CA -0.904 61.405 62.300 0.015 0.000 0.848 120 V CB 1.577 33.361 31.823 -0.064 0.000 0.990 120 V HN 0.334 nan 8.190 nan 0.000 0.430 121 W N 7.230 128.524 121.300 -0.011 0.000 2.308 121 W HA 0.596 5.256 4.660 -0.001 0.000 0.311 121 W C -0.771 175.744 176.519 -0.006 0.000 1.088 121 W CA -1.501 55.853 57.345 0.016 0.000 1.309 121 W CB 0.781 30.265 29.460 0.039 0.000 1.229 121 W HN 0.313 nan 8.180 nan 0.000 0.427 122 I N 7.344 127.928 120.570 0.024 0.000 2.328 122 I HA 0.246 4.416 4.170 -0.001 0.000 0.287 122 I C 1.281 177.244 176.117 -0.258 0.000 1.012 122 I CA -0.531 60.685 61.300 -0.141 0.000 1.195 122 I CB 0.165 38.143 38.000 -0.036 0.000 1.350 122 I HN 0.526 nan 8.210 nan 0.000 0.464 123 G N 6.100 114.635 108.800 -0.442 0.000 2.593 123 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.279 123 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.279 123 G C 0.162 174.965 174.900 -0.160 0.000 1.329 123 G CA -0.435 44.420 45.100 -0.408 0.000 1.036 123 G HN 0.739 nan 8.290 nan 0.000 0.555 124 K N -0.441 119.894 120.400 -0.108 0.000 2.185 124 K HA 0.192 4.512 4.320 -0.001 0.000 0.271 124 K C -0.547 176.036 176.600 -0.028 0.000 1.013 124 K CA 0.095 56.361 56.287 -0.036 0.000 0.943 124 K CB 0.504 32.992 32.500 -0.020 0.000 0.998 124 K HN 0.409 nan 8.250 nan 0.000 0.468 125 D N 0.548 120.954 120.400 0.010 0.000 2.746 125 D HA -0.130 4.509 4.640 -0.001 0.000 0.236 125 D C -0.837 175.459 176.300 -0.007 0.000 1.129 125 D CA 0.624 54.630 54.000 0.009 0.000 0.691 125 D CB -1.301 39.498 40.800 -0.002 0.000 1.077 125 D HN 0.258 nan 8.370 nan 0.000 0.432 126 V N 0.173 120.085 119.914 -0.004 0.000 2.612 126 V HA 0.514 4.633 4.120 -0.001 0.000 0.301 126 V C 0.717 176.805 176.094 -0.009 0.000 1.046 126 V CA -0.714 61.573 62.300 -0.022 0.000 0.946 126 V CB 2.359 34.156 31.823 -0.042 0.000 1.003 126 V HN -0.006 nan 8.190 nan 0.000 0.459 127 V N 5.557 125.460 119.914 -0.018 0.000 2.376 127 V HA 0.463 4.583 4.120 -0.001 0.000 0.287 127 V C -0.008 176.074 176.094 -0.021 0.000 1.015 127 V CA -0.477 61.813 62.300 -0.016 0.000 0.834 127 V CB 1.177 32.993 31.823 -0.011 0.000 1.001 127 V HN 0.562 nan 8.190 nan 0.000 0.428 131 G N -0.016 108.780 108.800 -0.008 0.000 2.345 131 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.218 131 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.218 131 G C 0.102 174.995 174.900 -0.013 0.000 1.058 131 G CA 0.213 45.308 45.100 -0.007 0.000 0.632 131 G HN 1.375 nan 8.290 nan 0.000 0.508 132 V N 0.437 120.341 119.914 -0.018 0.000 2.811 132 V HA 0.682 4.801 4.120 -0.001 0.000 0.302 132 V C 0.024 176.102 176.094 -0.027 0.000 1.063 132 V CA -0.030 62.258 62.300 -0.021 0.000 1.088 132 V CB 1.275 33.084 31.823 -0.024 0.000 0.982 132 V HN 0.449 nan 8.190 nan 0.000 0.485 133 K N 6.008 126.392 120.400 -0.028 0.000 2.345 133 K HA 0.638 4.958 4.320 -0.001 0.000 0.255 133 K C -1.135 175.440 176.600 -0.042 0.000 0.934 133 K CA -0.604 55.662 56.287 -0.035 0.000 0.801 133 K CB 2.427 34.910 32.500 -0.029 0.000 1.137 133 K HN 0.676 nan 8.250 nan 0.000 0.424 134 I N 1.785 122.321 120.570 -0.057 0.000 2.378 134 I HA 0.211 4.381 4.170 -0.001 0.000 0.291 134 I C 0.755 176.816 176.117 -0.094 0.000 0.992 134 I CA -0.711 60.549 61.300 -0.067 0.000 1.154 134 I CB 1.813 39.773 38.000 -0.068 0.000 1.315 134 I HN 0.714 nan 8.210 nan 0.000 0.448 135 G N 3.998 112.743 108.800 -0.092 0.000 2.491 135 G HA2 0.059 4.019 3.960 -0.001 0.000 0.242 135 G HA3 0.059 4.019 3.960 -0.001 0.000 0.242 135 G C -0.225 174.548 174.900 -0.213 0.000 1.266 135 G CA -0.384 44.648 45.100 -0.114 0.000 0.844 135 G HN 0.563 nan 8.290 nan 0.000 0.571 136 D N 0.274 120.522 120.400 -0.254 0.000 2.571 136 D HA 0.267 4.907 4.640 -0.001 0.000 0.231 136 D C 1.486 177.383 176.300 -0.671 0.000 1.133 136 D CA 1.724 55.459 54.000 -0.442 0.000 0.862 136 D CB 0.602 41.223 40.800 -0.299 0.000 1.179 136 D HN 0.882 nan 8.370 nan 0.000 0.474 137 G N 1.484 109.872 108.800 -0.687 0.000 2.366 137 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.299 137 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.299 137 G C 0.297 174.889 174.900 -0.513 0.000 1.020 137 G CA 0.471 45.130 45.100 -0.734 0.000 1.026 137 G HN 0.718 nan 8.290 nan 0.000 0.512 138 A N -0.640 122.027 122.820 -0.255 0.000 2.294 138 A HA 0.882 5.201 4.320 -0.001 0.000 0.330 138 A C 0.150 177.744 177.584 0.017 0.000 1.133 138 A CA -0.665 51.310 52.037 -0.103 0.000 0.836 138 A CB 1.081 20.022 19.000 -0.098 0.000 1.190 138 A HN 0.755 nan 8.150 nan 0.000 0.492 139 I N 1.370 121.966 120.570 0.044 0.000 2.418 139 I HA 0.334 4.504 4.170 -0.001 0.000 0.287 139 I C -0.909 175.181 176.117 -0.046 0.000 1.008 139 I CA -0.685 60.663 61.300 0.081 0.000 1.104 139 I CB 2.018 40.128 38.000 0.183 0.000 1.264 139 I HN 0.270 nan 8.210 nan 0.000 0.438 140 V N 6.045 125.882 119.914 -0.127 0.000 2.370 140 V HA 0.487 4.606 4.120 -0.001 0.000 0.283 140 V C 0.639 176.568 176.094 -0.274 0.000 1.023 140 V CA -0.637 61.567 62.300 -0.161 0.000 0.857 140 V CB 1.431 33.178 31.823 -0.128 0.000 0.985 140 V HN 0.846 nan 8.190 nan 0.000 0.443 141 A N 4.602 127.292 122.820 -0.217 0.000 2.483 141 A HA 0.659 4.979 4.320 -0.001 0.000 0.238 141 A C 0.939 178.391 177.584 -0.221 0.000 1.070 141 A CA 0.394 52.286 52.037 -0.242 0.000 0.770 141 A CB 0.196 19.108 19.000 -0.147 0.000 1.008 141 A HN 1.431 nan 8.150 nan 0.000 0.497 142 A N 2.050 124.729 122.820 -0.235 0.000 2.567 142 A HA 0.229 4.548 4.320 -0.001 0.000 0.236 142 A C 0.986 178.508 177.584 -0.103 0.000 1.088 142 A CA 0.481 52.419 52.037 -0.165 0.000 0.776 142 A CB -0.326 18.594 19.000 -0.134 0.000 1.033 142 A HN 1.207 nan 8.150 nan 0.000 0.513 143 N N -0.615 118.041 118.700 -0.073 0.000 2.701 143 N HA -0.154 4.585 4.740 -0.001 0.000 0.252 143 N C -0.089 175.390 175.510 -0.051 0.000 1.002 143 N CA 1.165 54.185 53.050 -0.049 0.000 0.758 143 N CB -0.766 37.699 38.487 -0.038 0.000 0.937 143 N HN 0.574 nan 8.380 nan 0.000 0.538 144 S N -0.435 115.227 115.700 -0.063 0.000 2.646 144 S HA 0.553 5.022 4.470 -0.001 0.000 0.276 144 S C 0.293 174.867 174.600 -0.043 0.000 1.222 144 S CA -0.552 57.613 58.200 -0.057 0.000 1.014 144 S CB 1.919 65.075 63.200 -0.073 0.000 0.991 144 S HN 0.066 nan 8.310 nan 0.000 0.533 145 V N 3.736 123.628 119.914 -0.036 0.000 2.289 145 V HA 0.305 4.425 4.120 -0.001 0.000 0.272 145 V C -0.551 175.526 176.094 -0.029 0.000 1.026 145 V CA -0.669 61.614 62.300 -0.029 0.000 0.807 145 V CB 1.198 33.007 31.823 -0.024 0.000 1.044 145 V HN 0.643 nan 8.190 nan 0.000 0.443 146 V N 6.008 125.903 119.914 -0.031 0.000 2.427 146 V HA 0.170 4.290 4.120 -0.001 0.000 0.268 146 V C 0.993 177.073 176.094 -0.025 0.000 1.046 146 V CA 0.637 62.919 62.300 -0.030 0.000 0.970 146 V CB 1.314 33.117 31.823 -0.034 0.000 1.001 146 V HN 0.779 nan 8.190 nan 0.000 0.476 147 V N 2.125 122.026 119.914 -0.022 0.000 3.431 147 V HA 0.395 4.515 4.120 -0.001 0.000 0.255 147 V C 0.799 176.884 176.094 -0.016 0.000 1.403 147 V CA 0.123 62.412 62.300 -0.018 0.000 1.101 147 V CB -0.075 31.738 31.823 -0.017 0.000 0.891 147 V HN 0.612 nan 8.190 nan 0.000 0.446 148 K N 0.971 121.361 120.400 -0.017 0.000 2.399 148 K HA 0.414 4.734 4.320 -0.001 0.000 0.247 148 K C -0.765 175.825 176.600 -0.016 0.000 1.036 148 K CA -0.646 55.633 56.287 -0.014 0.000 0.977 148 K CB 0.314 32.806 32.500 -0.012 0.000 1.272 148 K HN 0.213 nan 8.250 nan 0.000 0.501 149 D N 0.595 120.987 120.400 -0.014 0.000 2.225 149 D HA 0.294 4.933 4.640 -0.001 0.000 0.249 149 D C -0.692 175.599 176.300 -0.016 0.000 1.052 149 D CA -0.175 53.816 54.000 -0.016 0.000 0.909 149 D CB 0.877 41.670 40.800 -0.011 0.000 1.186 149 D HN 0.208 nan 8.370 nan 0.000 0.431 150 I N 1.901 122.457 120.570 -0.023 0.000 2.355 150 I HA 0.346 4.516 4.170 -0.001 0.000 0.288 150 I C 0.561 176.666 176.117 -0.020 0.000 0.999 150 I CA -0.650 60.637 61.300 -0.023 0.000 1.163 150 I CB 1.477 39.457 38.000 -0.034 0.000 1.316 150 I HN 0.311 nan 8.210 nan 0.000 0.454 151 A N 8.203 131.021 122.820 -0.003 0.000 2.492 151 A HA 0.380 4.700 4.320 -0.001 0.000 0.236 151 A C -2.302 175.287 177.584 0.008 0.000 1.078 151 A CA -0.797 51.248 52.037 0.013 0.000 0.773 151 A CB -0.592 18.428 19.000 0.034 0.000 1.023 151 A HN 0.433 nan 8.150 nan 0.000 0.504 152 P HA 0.220 nan 4.420 nan 0.000 0.267 152 P C -0.423 176.938 177.300 0.103 0.000 1.200 152 P CA 0.627 63.727 63.100 -0.001 0.000 0.772 152 P CB -0.046 31.715 31.700 0.102 0.000 0.855 156 A N 2.932 125.732 122.820 -0.034 0.000 2.337 156 A HA 1.048 5.368 4.320 -0.001 0.000 0.329 156 A C -0.048 177.503 177.584 -0.055 0.000 1.146 156 A CA 0.094 52.108 52.037 -0.038 0.000 0.800 156 A CB 1.579 20.557 19.000 -0.037 0.000 1.220 156 A HN 1.293 nan 8.150 nan 0.000 0.472 157 G N -0.689 108.083 108.800 -0.047 0.000 2.698 157 G HA2 0.853 4.812 3.960 -0.001 0.000 0.293 157 G HA3 0.853 4.812 3.960 -0.001 0.000 0.293 157 G C -0.265 174.610 174.900 -0.041 0.000 1.437 157 G CA 0.213 45.280 45.100 -0.055 0.000 0.852 157 G HN 2.367 nan 8.290 nan 0.000 0.499 158 G N -0.080 108.695 108.800 -0.043 0.000 2.331 158 G HA2 0.392 4.351 3.960 -0.001 0.000 0.402 158 G HA3 0.392 4.351 3.960 -0.001 0.000 0.402 158 G C -1.424 173.458 174.900 -0.031 0.000 1.275 158 G CA -0.114 44.966 45.100 -0.033 0.000 1.003 158 G HN 1.604 nan 8.290 nan 0.000 0.500 159 N N 1.322 120.007 118.700 -0.025 0.000 2.685 159 N HA 0.498 5.238 4.740 -0.001 0.000 0.252 159 N C -2.151 173.348 175.510 -0.019 0.000 1.261 159 N CA -0.886 52.150 53.050 -0.023 0.000 0.768 159 N CB 1.149 39.623 38.487 -0.022 0.000 1.304 159 N HN 0.699 nan 8.380 nan 0.000 0.536 160 P HA 0.474 nan 4.420 nan 0.000 0.277 160 P C -0.608 176.679 177.300 -0.022 0.000 1.240 160 P CA -0.582 62.506 63.100 -0.020 0.000 0.798 160 P CB 1.069 32.759 31.700 -0.017 0.000 0.979 161 A N 2.378 125.183 122.820 -0.025 0.000 2.371 161 A HA 0.417 4.736 4.320 -0.001 0.000 0.257 161 A C -0.012 177.557 177.584 -0.024 0.000 1.089 161 A CA -0.314 51.706 52.037 -0.029 0.000 0.794 161 A CB -0.378 18.600 19.000 -0.037 0.000 1.029 161 A HN 0.692 nan 8.150 nan 0.000 0.488 162 N N -0.013 118.673 118.700 -0.023 0.000 2.312 162 N HA 0.394 5.134 4.740 -0.001 0.000 0.296 162 N C -1.279 174.222 175.510 -0.017 0.000 1.193 162 N CA -0.606 52.434 53.050 -0.017 0.000 0.773 162 N CB 1.424 39.903 38.487 -0.013 0.000 1.435 162 N HN 0.695 nan 8.380 nan 0.000 0.484 163 E N 1.188 121.382 120.200 -0.011 0.000 1.985 163 E HA 0.103 4.453 4.350 -0.001 0.000 0.268 163 E C 0.679 177.275 176.600 -0.005 0.000 1.219 163 E CA 0.048 56.444 56.400 -0.007 0.000 0.942 163 E CB 0.042 29.742 29.700 0.000 0.000 1.045 163 E HN 0.487 nan 8.360 nan 0.000 0.413 164 I N 3.174 123.739 120.570 -0.009 0.000 2.142 164 I HA -0.231 3.938 4.170 -0.001 0.000 0.240 164 I C 0.380 176.496 176.117 -0.001 0.000 1.078 164 I CA 1.188 62.484 61.300 -0.007 0.000 1.343 164 I CB -0.294 37.699 38.000 -0.011 0.000 1.046 164 I HN 0.389 nan 8.210 nan 0.000 0.405 165 K N -0.514 119.885 120.400 -0.002 0.000 2.703 165 K HA 0.288 4.607 4.320 -0.001 0.000 0.285 165 K C -1.298 175.301 176.600 -0.002 0.000 1.014 165 K CA -0.753 55.536 56.287 0.002 0.000 0.858 165 K CB 0.513 33.015 32.500 0.003 0.000 1.467 165 K HN -0.081 nan 8.250 nan 0.000 0.383 166 Q N 1.083 120.887 119.800 0.008 0.000 2.432 166 Q HA 0.155 4.495 4.340 -0.001 0.000 0.264 166 Q C 0.021 175.984 176.000 -0.062 0.000 1.035 166 Q CA 0.044 55.851 55.803 0.005 0.000 0.908 166 Q CB 0.578 29.340 28.738 0.041 0.000 1.280 166 Q HN 0.548 nan 8.270 nan 0.000 0.455 167 R N 0.418 120.804 120.500 -0.189 0.000 2.300 167 R HA 0.171 4.510 4.340 -0.001 0.000 0.199 167 R C -0.355 175.562 176.300 -0.637 0.000 0.920 167 R CA 0.452 56.252 56.100 -0.500 0.000 1.046 167 R CB 0.379 30.183 30.300 -0.826 0.000 0.984 167 R HN 0.323 nan 8.270 nan 0.000 0.493 168 F N 0.430 120.406 119.950 0.042 0.000 2.686 168 F HA 0.122 4.649 4.527 -0.001 0.000 0.311 168 F C -0.692 175.106 175.800 -0.004 0.000 1.128 168 F CA -2.714 55.283 58.000 -0.005 0.000 0.946 168 F CB 0.690 39.644 39.000 -0.076 0.000 1.336 168 F HN -0.093 nan 8.300 nan 0.000 0.457 169 D N 1.588 122.107 120.400 0.198 0.000 2.525 169 D HA -0.072 4.568 4.640 -0.001 0.000 0.235 169 D C 0.769 177.123 176.300 0.089 0.000 1.137 169 D CA -0.009 54.053 54.000 0.103 0.000 0.868 169 D CB 1.055 41.892 40.800 0.061 0.000 1.180 169 D HN 0.414 nan 8.370 nan 0.000 0.465 170 Q N 0.907 120.749 119.800 0.071 0.000 2.443 170 Q HA -0.188 4.152 4.340 -0.001 0.000 0.213 170 Q C 1.010 177.041 176.000 0.051 0.000 0.982 170 Q CA 0.997 56.840 55.803 0.068 0.000 0.894 170 Q CB -0.089 28.684 28.738 0.058 0.000 0.947 170 Q HN 0.629 nan 8.270 nan 0.000 0.480 171 D N -1.764 118.657 120.400 0.034 0.000 2.216 171 D HA -0.048 4.592 4.640 -0.001 0.000 0.208 171 D C 1.061 177.356 176.300 -0.008 0.000 0.960 171 D CA 0.893 54.903 54.000 0.016 0.000 0.861 171 D CB 0.609 41.414 40.800 0.008 0.000 0.985 171 D HN 0.180 nan 8.370 nan 0.000 0.493 172 T N 1.247 115.785 114.554 -0.027 0.000 2.708 172 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 172 T C 2.180 176.811 174.700 -0.114 0.000 1.037 172 T CA 0.867 62.906 62.100 -0.101 0.000 1.146 172 T CB -0.144 68.619 68.868 -0.175 0.000 0.865 172 T HN 0.136 nan 8.240 nan 0.000 0.435 173 I N 1.554 122.082 120.570 -0.069 0.000 2.069 173 I HA -0.264 3.905 4.170 -0.001 0.000 0.237 173 I C 2.487 178.618 176.117 0.022 0.000 1.053 173 I CA 1.273 62.515 61.300 -0.096 0.000 1.311 173 I CB -0.475 37.560 38.000 0.059 0.000 1.030 173 I HN 0.143 nan 8.210 nan 0.000 0.398 174 N N 0.512 119.244 118.700 0.053 0.000 2.069 174 N HA -0.257 4.482 4.740 -0.001 0.000 0.196 174 N C 1.809 177.352 175.510 0.055 0.000 1.024 174 N CA 1.536 54.627 53.050 0.068 0.000 0.869 174 N CB -0.417 38.101 38.487 0.052 0.000 1.035 174 N HN 0.455 nan 8.380 nan 0.000 0.434 175 Q N 0.166 119.978 119.800 0.020 0.000 2.002 175 Q HA -0.099 4.241 4.340 -0.001 0.000 0.204 175 Q C 2.293 178.305 176.000 0.020 0.000 0.988 175 Q CA 1.163 56.973 55.803 0.012 0.000 0.843 175 Q CB -0.351 28.376 28.738 -0.018 0.000 0.908 175 Q HN 0.362 nan 8.270 nan 0.000 0.420 176 L N 0.423 121.642 121.223 -0.007 0.000 2.021 176 L HA -0.267 4.073 4.340 -0.001 0.000 0.215 176 L C 2.360 179.297 176.870 0.110 0.000 1.074 176 L CA 1.185 56.040 54.840 0.024 0.000 0.760 176 L CB -0.465 41.556 42.059 -0.062 0.000 0.889 176 L HN 0.290 nan 8.230 nan 0.000 0.433 177 L N -0.922 120.431 121.223 0.217 0.000 2.291 177 L HA -0.179 4.161 4.340 -0.001 0.000 0.214 177 L C 2.170 179.122 176.870 0.136 0.000 1.120 177 L CA 0.623 55.625 54.840 0.269 0.000 0.799 177 L CB -0.468 41.766 42.059 0.291 0.000 0.925 177 L HN 0.293 nan 8.230 nan 0.000 0.446 178 D N 0.551 121.003 120.400 0.086 0.000 2.123 178 D HA -0.167 4.473 4.640 -0.001 0.000 0.200 178 D C 2.120 178.446 176.300 0.043 0.000 0.976 178 D CA 1.142 55.180 54.000 0.064 0.000 0.831 178 D CB 0.244 41.078 40.800 0.056 0.000 0.974 178 D HN 0.418 nan 8.370 nan 0.000 0.469 179 I N -1.072 119.509 120.570 0.017 0.000 2.333 179 I HA -0.012 4.158 4.170 -0.001 0.000 0.246 179 I C 0.720 176.771 176.117 -0.110 0.000 1.106 179 I CA 1.521 62.856 61.300 0.059 0.000 1.411 179 I CB -0.429 37.649 38.000 0.129 0.000 1.082 179 I HN 0.020 nan 8.210 nan 0.000 0.420 180 K N 2.095 122.210 120.400 -0.474 0.000 3.939 180 K HA -0.183 4.137 4.320 -0.001 0.000 0.281 180 K C 0.146 175.835 176.600 -1.519 0.000 0.981 180 K CA 1.201 56.821 56.287 -1.113 0.000 0.833 180 K CB -3.335 28.910 32.500 -0.426 0.000 1.501 180 K HN 0.834 nan 8.250 nan 0.000 0.445 181 W N -0.045 120.133 121.300 -1.870 0.000 2.381 181 W HA -0.190 4.470 4.660 -0.001 0.000 0.301 181 W C 1.660 177.452 176.519 -1.212 0.000 1.205 181 W CA 1.555 57.530 57.345 -2.283 0.000 1.285 181 W CB -1.145 27.046 29.460 -2.116 0.000 1.133 181 W HN 0.990 nan 8.180 nan 0.000 0.521 182 W N 2.500 123.131 121.300 -1.116 0.000 2.316 182 W HA -0.231 4.429 4.660 -0.001 0.000 0.279 182 W C 1.451 177.933 176.519 -0.061 0.000 1.208 182 W CA 1.557 58.528 57.345 -0.624 0.000 1.182 182 W CB -2.023 27.071 29.460 -0.610 0.000 1.134 182 W HN -0.152 nan 8.180 nan 0.000 0.560 183 N N -0.650 118.001 118.700 -0.082 0.000 2.376 183 N HA -0.089 4.651 4.740 -0.001 0.000 0.177 183 N C 0.352 176.021 175.510 0.264 0.000 1.024 183 N CA 0.581 53.723 53.050 0.153 0.000 0.893 183 N CB -0.677 37.877 38.487 0.112 0.000 0.980 183 N HN 0.031 nan 8.380 nan 0.000 0.439 184 W N 2.881 124.223 121.300 0.070 0.000 2.364 184 W HA 0.091 4.751 4.660 -0.001 0.000 0.343 184 W C -1.787 174.799 176.519 0.112 0.000 1.237 184 W CA -1.708 55.682 57.345 0.075 0.000 1.319 184 W CB -1.281 28.222 29.460 0.073 0.000 1.179 184 W HN -0.029 nan 8.180 nan 0.000 0.578 185 P HA -0.158 nan 4.420 nan 0.000 0.263 185 P C 1.151 178.590 177.300 0.232 0.000 1.168 185 P CA 0.238 63.461 63.100 0.205 0.000 0.759 185 P CB 0.383 32.152 31.700 0.115 0.000 0.782 186 I N 3.839 124.538 120.570 0.216 0.000 2.194 186 I HA -0.328 3.842 4.170 -0.001 0.000 0.246 186 I C 1.734 177.940 176.117 0.148 0.000 1.093 186 I CA 2.180 63.606 61.300 0.210 0.000 1.355 186 I CB -0.703 37.429 38.000 0.219 0.000 1.046 186 I HN 0.473 nan 8.210 nan 0.000 0.413 187 D N 0.201 120.670 120.400 0.114 0.000 2.158 187 D HA -0.259 4.381 4.640 -0.001 0.000 0.197 187 D C 1.941 178.279 176.300 0.063 0.000 0.995 187 D CA 1.905 55.948 54.000 0.073 0.000 0.846 187 D CB -0.472 40.357 40.800 0.049 0.000 0.941 187 D HN 0.373 nan 8.370 nan 0.000 0.456 188 I N 0.389 121.011 120.570 0.086 0.000 2.233 188 I HA -0.115 4.054 4.170 -0.001 0.000 0.243 188 I C 2.574 178.774 176.117 0.139 0.000 1.093 188 I CA 0.701 62.041 61.300 0.066 0.000 1.380 188 I CB -0.734 37.283 38.000 0.028 0.000 1.067 188 I HN 0.183 nan 8.210 nan 0.000 0.413 189 I N 1.113 121.813 120.570 0.216 0.000 2.179 189 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 189 I C 2.024 178.158 176.117 0.028 0.000 1.088 189 I CA 1.119 62.516 61.300 0.161 0.000 1.357 189 I CB -0.635 37.438 38.000 0.122 0.000 1.051 189 I HN 0.243 nan 8.210 nan 0.000 0.409 190 N N 1.293 120.011 118.700 0.030 0.000 2.334 190 N HA -0.195 4.544 4.740 -0.001 0.000 0.187 190 N C 1.421 176.922 175.510 -0.014 0.000 1.016 190 N CA 1.737 54.786 53.050 -0.000 0.000 0.879 190 N CB -0.360 38.140 38.487 0.021 0.000 0.965 190 N HN 0.600 nan 8.380 nan 0.000 0.438 191 E N -0.013 120.184 120.200 -0.005 0.000 2.569 191 E HA 0.216 4.566 4.350 -0.001 0.000 0.205 191 E C 0.456 177.039 176.600 -0.028 0.000 1.006 191 E CA -0.298 56.090 56.400 -0.021 0.000 0.985 191 E CB -0.335 29.352 29.700 -0.021 0.000 1.060 191 E HN 0.288 nan 8.360 nan 0.000 0.460 192 N N -1.019 117.659 118.700 -0.036 0.000 2.039 192 N HA 0.141 4.880 4.740 -0.001 0.000 0.228 192 N C 1.110 176.516 175.510 -0.172 0.000 1.369 192 N CA 0.057 53.077 53.050 -0.050 0.000 0.806 192 N CB 0.567 39.113 38.487 0.098 0.000 1.190 192 N HN 0.302 nan 8.380 nan 0.000 0.506 193 I N 1.531 121.988 120.570 -0.189 0.000 2.163 193 I HA -0.258 3.912 4.170 -0.001 0.000 0.243 193 I C 1.851 177.816 176.117 -0.253 0.000 1.085 193 I CA 1.517 62.655 61.300 -0.271 0.000 1.347 193 I CB 0.050 37.935 38.000 -0.191 0.000 1.044 193 I HN -0.008 nan 8.210 nan 0.000 0.408 194 D N 0.808 121.106 120.400 -0.170 0.000 2.144 194 D HA -0.168 4.472 4.640 -0.001 0.000 0.200 194 D C 2.387 178.591 176.300 -0.160 0.000 0.978 194 D CA 1.759 55.673 54.000 -0.144 0.000 0.833 194 D CB -0.113 40.627 40.800 -0.100 0.000 0.961 194 D HN 0.379 nan 8.370 nan 0.000 0.470 195 K N 0.610 120.913 120.400 -0.162 0.000 2.288 195 K HA 0.004 4.324 4.320 -0.001 0.000 0.201 195 K C 2.052 178.499 176.600 -0.254 0.000 1.048 195 K CA 0.438 56.627 56.287 -0.163 0.000 0.956 195 K CB -0.621 31.813 32.500 -0.110 0.000 0.746 195 K HN 0.188 nan 8.250 nan 0.000 0.461 196 I N -0.057 120.285 120.570 -0.381 0.000 2.703 196 I HA -0.017 4.153 4.170 -0.001 0.000 0.259 196 I C 2.191 178.038 176.117 -0.449 0.000 1.151 196 I CA 0.442 61.357 61.300 -0.642 0.000 1.470 196 I CB 0.198 37.497 38.000 -1.168 0.000 1.112 196 I HN 0.167 nan 8.210 nan 0.000 0.437 197 L N 0.656 121.690 121.223 -0.316 0.000 2.109 197 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 197 L C 1.923 178.716 176.870 -0.128 0.000 1.086 197 L CA 1.086 55.814 54.840 -0.187 0.000 0.760 197 L CB -0.560 41.407 42.059 -0.153 0.000 0.910 197 L HN 0.376 nan 8.230 nan 0.000 0.437 198 D N -1.665 118.648 120.400 -0.145 0.000 2.339 198 D HA -0.136 4.504 4.640 -0.001 0.000 0.217 198 D C 0.458 176.663 176.300 -0.157 0.000 1.050 198 D CA 0.011 53.940 54.000 -0.118 0.000 0.856 198 D CB -0.234 40.504 40.800 -0.103 0.000 0.922 198 D HN 0.109 nan 8.370 nan 0.000 0.518 199 N N -0.656 117.922 118.700 -0.203 0.000 2.776 199 N HA -0.203 4.537 4.740 -0.001 0.000 0.249 199 N C 0.514 175.884 175.510 -0.233 0.000 1.111 199 N CA 0.921 53.809 53.050 -0.269 0.000 0.711 199 N CB -1.708 36.525 38.487 -0.423 0.000 1.065 199 N HN 0.235 nan 8.380 nan 0.000 0.556 200 S N -0.752 114.840 115.700 -0.180 0.000 2.456 200 S HA 0.054 4.523 4.470 -0.001 0.000 0.224 200 S C 1.750 176.290 174.600 -0.100 0.000 1.035 200 S CA 0.525 58.646 58.200 -0.131 0.000 0.940 200 S CB 0.061 63.197 63.200 -0.107 0.000 0.799 200 S HN 0.366 nan 8.310 nan 0.000 0.508 201 I N 2.814 123.323 120.570 -0.101 0.000 2.707 201 I HA -0.072 4.097 4.170 -0.001 0.000 0.266 201 I C 1.044 177.175 176.117 0.023 0.000 1.215 201 I CA 0.189 61.486 61.300 -0.005 0.000 1.442 201 I CB -2.124 35.891 38.000 0.025 0.000 1.108 201 I HN 0.446 nan 8.210 nan 0.000 0.464 202 I N 0.000 120.545 120.570 -0.041 0.000 2.984 202 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 202 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 202 I CB 0.000 37.951 38.000 -0.081 0.000 1.214 202 I HN 0.000 nan 8.210 nan 0.000 0.494