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 1khr_1_E DATA FIRST_RESID 2 DATA SEQUENCE GPNPMKMYPI EGNKSVQFIK PILEKLENVE VGEYSYYDSK NGETFDKQIL DATA SEQUENCE YHYPILNDKL KIGKFCSIGP GVTIIMNGAN HRMDGSTYPF NLFGNGWEKH DATA SEQUENCE MPKLDQLPIK GDTIIGNDVW IGKDVVIMPG VKIGDGAIVA ANSVVVKDIA DATA SEQUENCE PYMLAGGNPA NEIKQRFDQD TINQLLDIKW WNWPIDIINE NIDKILDNSI DATA SEQUENCE IREV 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 0.000 174.993 174.900 0.155 0.000 0.946 2 G CA 0.000 45.153 45.100 0.088 0.000 0.502 3 P HA 0.347 nan 4.420 nan 0.000 0.277 3 P C -0.861 176.641 177.300 0.337 0.000 1.276 3 P CA -0.727 62.544 63.100 0.285 0.000 0.788 3 P CB 0.736 32.652 31.700 0.360 0.000 1.114 4 N N 1.217 120.085 118.700 0.280 0.000 2.420 4 N HA 0.089 4.829 4.740 0.001 0.000 0.249 4 N C -1.583 173.992 175.510 0.108 0.000 1.033 4 N CA -1.912 51.243 53.050 0.176 0.000 0.944 4 N CB 0.879 39.440 38.487 0.123 0.000 1.113 4 N HN 0.136 nan 8.380 nan 0.000 0.502 5 P HA -0.134 nan 4.420 nan 0.000 0.222 5 P C 1.026 178.078 177.300 -0.413 0.000 1.142 5 P CA 0.860 63.509 63.100 -0.752 0.000 0.788 5 P CB 0.344 31.389 31.700 -1.091 0.000 0.767 6 M N -1.065 118.443 119.600 -0.153 0.000 2.561 6 M HA 0.124 4.604 4.480 0.001 0.000 0.238 6 M C 0.767 177.087 176.300 0.033 0.000 1.131 6 M CA -0.220 55.039 55.300 -0.067 0.000 1.046 6 M CB -0.973 31.601 32.600 -0.043 0.000 1.532 6 M HN -0.194 nan 8.290 nan 0.000 0.497 7 K N 0.128 120.611 120.400 0.139 0.000 2.258 7 K HA 0.211 4.531 4.320 0.001 0.000 0.284 7 K C 1.060 177.767 176.600 0.179 0.000 1.051 7 K CA -0.187 56.201 56.287 0.170 0.000 0.923 7 K CB 1.101 33.721 32.500 0.200 0.000 1.046 7 K HN 0.133 nan 8.250 nan 0.000 0.474 8 M N 2.394 122.002 119.600 0.013 0.000 2.065 8 M HA -0.172 4.309 4.480 0.001 0.000 0.259 8 M C -0.003 176.041 176.300 -0.427 0.000 1.069 8 M CA 1.808 56.972 55.300 -0.226 0.000 1.110 8 M CB -0.103 32.259 32.600 -0.397 0.000 1.328 8 M HN 0.487 nan 8.290 nan 0.000 0.405 9 Y N -0.131 120.176 120.300 0.012 0.000 2.575 9 Y HA 0.242 4.793 4.550 0.001 0.000 0.326 9 Y C -1.594 174.240 175.900 -0.110 0.000 0.979 9 Y CA -2.208 55.848 58.100 -0.074 0.000 1.286 9 Y CB 0.031 38.467 38.460 -0.039 0.000 1.093 9 Y HN 0.100 nan 8.280 nan 0.000 0.501 10 P HA -0.112 nan 4.420 nan 0.000 0.217 10 P C 0.209 177.465 177.300 -0.074 0.000 1.151 10 P CA 1.198 64.207 63.100 -0.151 0.000 0.828 10 P CB 0.897 32.291 31.700 -0.508 0.000 0.788 11 I N 0.847 121.357 120.570 -0.099 0.000 2.395 11 I HA 0.120 4.290 4.170 0.001 0.000 0.289 11 I C 1.063 177.167 176.117 -0.021 0.000 1.023 11 I CA -0.635 60.629 61.300 -0.061 0.000 1.350 11 I CB 0.720 38.667 38.000 -0.088 0.000 1.409 11 I HN -0.161 nan 8.210 nan 0.000 0.507 12 E N 4.070 124.260 120.200 -0.017 0.000 2.392 12 E HA 0.095 4.445 4.350 0.001 0.000 0.264 12 E C 1.006 177.587 176.600 -0.032 0.000 1.024 12 E CA 0.629 57.021 56.400 -0.013 0.000 0.903 12 E CB 0.792 30.487 29.700 -0.007 0.000 0.963 12 E HN 0.939 nan 8.360 nan 0.000 0.432 13 G N 3.541 112.315 108.800 -0.043 0.000 2.212 13 G HA2 -0.302 3.658 3.960 0.001 0.000 0.267 13 G HA3 -0.302 3.658 3.960 0.001 0.000 0.267 13 G C 0.183 175.038 174.900 -0.074 0.000 1.002 13 G CA 0.728 45.792 45.100 -0.060 0.000 0.729 13 G HN 0.526 nan 8.290 nan 0.000 0.517 14 N N -0.516 118.137 118.700 -0.078 0.000 2.524 14 N HA 0.551 5.292 4.740 0.001 0.000 0.261 14 N C 0.587 176.035 175.510 -0.103 0.000 0.998 14 N CA 0.392 53.396 53.050 -0.076 0.000 0.915 14 N CB 1.149 39.604 38.487 -0.053 0.000 1.187 14 N HN 0.413 nan 8.380 nan 0.000 0.507 15 K N 1.405 121.704 120.400 -0.169 0.000 2.437 15 K HA 0.095 4.415 4.320 0.001 0.000 0.205 15 K C 1.355 177.938 176.600 -0.028 0.000 1.026 15 K CA 0.412 56.519 56.287 -0.300 0.000 1.153 15 K CB -0.094 32.119 32.500 -0.480 0.000 0.863 15 K HN 0.609 nan 8.250 nan 0.000 0.502 16 S N -0.676 115.030 115.700 0.010 0.000 2.412 16 S HA 0.083 4.553 4.470 0.001 0.000 0.223 16 S C 0.760 175.381 174.600 0.035 0.000 1.048 16 S CA 0.587 58.797 58.200 0.016 0.000 0.954 16 S CB 0.124 63.309 63.200 -0.024 0.000 0.840 16 S HN 0.204 nan 8.310 nan 0.000 0.503 17 V N 4.677 124.614 119.914 0.039 0.000 2.405 17 V HA 0.359 4.479 4.120 0.001 0.000 0.264 17 V C -0.059 176.063 176.094 0.048 0.000 1.048 17 V CA -0.274 62.041 62.300 0.026 0.000 0.966 17 V CB 0.347 32.123 31.823 -0.077 0.000 1.015 17 V HN 0.672 nan 8.190 nan 0.000 0.477 18 Q N 5.043 124.877 119.800 0.057 0.000 2.413 18 Q HA 0.531 4.871 4.340 0.001 0.000 0.276 18 Q C -1.417 174.606 176.000 0.039 0.000 1.099 18 Q CA -0.832 54.940 55.803 -0.052 0.000 0.814 18 Q CB 2.235 30.924 28.738 -0.081 0.000 1.379 18 Q HN 0.500 nan 8.270 nan 0.000 0.436 19 F N 2.181 122.109 119.950 -0.037 0.000 2.421 19 F HA 0.250 4.777 4.527 0.000 0.000 0.358 19 F C 1.378 177.149 175.800 -0.049 0.000 1.115 19 F CA -0.766 57.223 58.000 -0.017 0.000 1.160 19 F CB 0.891 39.858 39.000 -0.054 0.000 1.123 19 F HN 0.584 nan 8.300 nan 0.000 0.508 20 I N 3.246 123.928 120.570 0.187 0.000 2.226 20 I HA -0.299 3.871 4.170 0.001 0.000 0.245 20 I C 2.595 178.734 176.117 0.037 0.000 1.100 20 I CA 1.205 62.556 61.300 0.085 0.000 1.374 20 I CB -0.300 37.703 38.000 0.003 0.000 1.057 20 I HN 0.622 nan 8.210 nan 0.000 0.413 21 K N 1.071 121.451 120.400 -0.033 0.000 2.015 21 K HA -0.216 4.105 4.320 0.001 0.000 0.216 21 K C -0.473 176.101 176.600 -0.044 0.000 1.052 21 K CA 2.341 58.583 56.287 -0.075 0.000 0.937 21 K CB -1.222 31.173 32.500 -0.175 0.000 0.719 21 K HN 0.219 nan 8.250 nan 0.000 0.446 22 P HA -0.143 nan 4.420 nan 0.000 0.218 22 P C 1.618 178.913 177.300 -0.009 0.000 1.149 22 P CA 1.379 64.465 63.100 -0.024 0.000 0.817 22 P CB -0.069 31.622 31.700 -0.016 0.000 0.785 23 I N -0.560 120.012 120.570 0.004 0.000 2.193 23 I HA -0.124 4.047 4.170 0.001 0.000 0.240 23 I C 1.372 177.506 176.117 0.028 0.000 1.084 23 I CA 1.002 62.312 61.300 0.017 0.000 1.365 23 I CB -0.343 37.683 38.000 0.043 0.000 1.064 23 I HN -0.199 nan 8.210 nan 0.000 0.410 24 L N 1.447 122.694 121.223 0.041 0.000 2.449 24 L HA 0.201 4.541 4.340 0.001 0.000 0.255 24 L C 0.774 177.652 176.870 0.014 0.000 1.167 24 L CA 0.297 55.156 54.840 0.032 0.000 1.090 24 L CB 0.099 42.194 42.059 0.059 0.000 1.385 24 L HN 0.272 nan 8.230 nan 0.000 0.411 25 E N 1.713 121.916 120.200 0.005 0.000 2.617 25 E HA -0.005 4.346 4.350 0.001 0.000 0.208 25 E C 0.900 177.497 176.600 -0.004 0.000 0.888 25 E CA 0.006 56.404 56.400 -0.003 0.000 1.485 25 E CB 0.592 30.286 29.700 -0.010 0.000 1.482 25 E HN 0.566 nan 8.360 nan 0.000 0.813 26 K N 1.644 122.043 120.400 -0.002 0.000 2.745 26 K HA 0.264 4.584 4.320 0.001 0.000 0.223 26 K C -0.116 176.478 176.600 -0.009 0.000 1.057 26 K CA 0.002 56.286 56.287 -0.005 0.000 1.217 26 K CB 0.071 32.571 32.500 -0.001 0.000 0.993 26 K HN 0.009 nan 8.250 nan 0.000 0.478 27 L N 0.409 121.626 121.223 -0.009 0.000 2.371 27 L HA 0.413 4.753 4.340 0.001 0.000 0.262 27 L C -0.724 176.135 176.870 -0.019 0.000 1.006 27 L CA -1.036 53.795 54.840 -0.014 0.000 0.818 27 L CB 2.425 44.485 42.059 0.002 0.000 1.354 27 L HN 0.235 nan 8.230 nan 0.000 0.415 28 E N 1.447 121.616 120.200 -0.051 0.000 2.204 28 E HA 0.241 4.591 4.350 0.001 0.000 0.276 28 E C -0.577 175.981 176.600 -0.069 0.000 0.974 28 E CA -0.426 55.936 56.400 -0.062 0.000 0.815 28 E CB 0.826 30.476 29.700 -0.083 0.000 1.119 28 E HN 0.625 nan 8.360 nan 0.000 0.393 29 N N 1.144 119.837 118.700 -0.012 0.000 2.754 29 N HA -0.144 4.597 4.740 0.001 0.000 0.248 29 N C -1.632 173.978 175.510 0.166 0.000 1.093 29 N CA 0.754 53.838 53.050 0.056 0.000 0.699 29 N CB -1.196 37.309 38.487 0.030 0.000 1.016 29 N HN 0.179 nan 8.380 nan 0.000 0.552 30 V N 0.143 120.115 119.914 0.097 0.000 2.524 30 V HA 0.328 4.449 4.120 0.001 0.000 0.297 30 V C -0.171 175.940 176.094 0.028 0.000 1.035 30 V CA -0.610 61.738 62.300 0.080 0.000 0.867 30 V CB 2.309 34.184 31.823 0.087 0.000 1.004 30 V HN 0.095 nan 8.190 nan 0.000 0.426 31 E N 3.311 123.518 120.200 0.010 0.000 2.191 31 E HA 0.723 5.074 4.350 0.001 0.000 0.263 31 E C -1.328 175.257 176.600 -0.025 0.000 0.881 31 E CA -0.446 55.948 56.400 -0.010 0.000 0.757 31 E CB 2.552 32.244 29.700 -0.013 0.000 1.147 31 E HN 0.472 nan 8.360 nan 0.000 0.414 32 V N 1.755 121.646 119.914 -0.038 0.000 2.823 32 V HA 0.600 4.720 4.120 0.001 0.000 0.312 32 V C 0.659 176.693 176.094 -0.100 0.000 1.072 32 V CA -1.045 61.219 62.300 -0.059 0.000 0.937 32 V CB 1.972 33.771 31.823 -0.040 0.000 1.013 32 V HN 0.772 nan 8.190 nan 0.000 0.430 33 G N 1.261 109.984 108.800 -0.129 0.000 2.606 33 G HA2 0.344 4.304 3.960 0.001 0.000 0.252 33 G HA3 0.344 4.304 3.960 0.001 0.000 0.252 33 G C 0.645 175.383 174.900 -0.268 0.000 1.206 33 G CA -0.183 44.811 45.100 -0.176 0.000 0.861 33 G HN 0.747 nan 8.290 nan 0.000 0.561 34 E N 0.538 120.524 120.200 -0.358 0.000 2.012 34 E HA -0.167 4.183 4.350 0.001 0.000 0.197 34 E C 1.678 177.728 176.600 -0.917 0.000 1.007 34 E CA 1.662 57.691 56.400 -0.618 0.000 0.816 34 E CB -0.425 28.867 29.700 -0.680 0.000 0.762 34 E HN 0.702 nan 8.360 nan 0.000 0.451 35 Y N 1.367 121.254 120.300 -0.689 0.000 2.457 35 Y HA 0.174 4.724 4.550 0.001 0.000 0.263 35 Y C 0.729 176.501 175.900 -0.214 0.000 1.164 35 Y CA -0.233 57.468 58.100 -0.665 0.000 1.274 35 Y CB 0.298 38.355 38.460 -0.671 0.000 1.097 35 Y HN -0.208 nan 8.280 nan 0.000 0.523 36 S N 1.260 116.905 115.700 -0.091 0.000 2.563 36 S HA 0.105 4.575 4.470 0.001 0.000 0.284 36 S C -0.581 174.176 174.600 0.263 0.000 1.331 36 S CA -0.188 58.051 58.200 0.065 0.000 1.047 36 S CB -0.130 63.024 63.200 -0.076 0.000 0.859 36 S HN 0.443 nan 8.310 nan 0.000 0.514 37 Y N -0.248 120.132 120.300 0.133 0.000 2.609 37 Y HA 0.733 5.283 4.550 0.001 0.000 0.342 37 Y C -1.388 174.543 175.900 0.052 0.000 1.058 37 Y CA -1.731 56.461 58.100 0.155 0.000 1.055 37 Y CB 1.004 39.567 38.460 0.171 0.000 1.292 37 Y HN 0.555 nan 8.280 nan 0.000 0.476 38 Y N 2.068 122.268 120.300 -0.165 0.000 2.376 38 Y HA 0.448 4.999 4.550 0.000 0.000 0.340 38 Y C -1.307 174.592 175.900 -0.001 0.000 0.965 38 Y CA -1.827 56.092 58.100 -0.303 0.000 1.078 38 Y CB 1.665 39.888 38.460 -0.394 0.000 1.193 38 Y HN 0.825 nan 8.280 nan 0.000 0.452 39 D N 4.355 124.440 120.400 -0.525 0.000 2.468 39 D HA 0.118 4.759 4.640 0.001 0.000 0.218 39 D C -0.283 175.573 176.300 -0.741 0.000 1.155 39 D CA 0.305 54.089 54.000 -0.359 0.000 0.924 39 D CB 0.649 41.414 40.800 -0.057 0.000 1.029 39 D HN 0.546 nan 8.370 nan 0.000 0.515 40 S N 3.119 118.405 115.700 -0.690 0.000 2.561 40 S HA -0.088 4.383 4.470 0.001 0.000 0.294 40 S C 1.288 175.783 174.600 -0.175 0.000 1.294 40 S CA 0.088 58.013 58.200 -0.458 0.000 1.055 40 S CB 0.842 63.973 63.200 -0.115 0.000 0.819 40 S HN 0.556 nan 8.310 nan 0.000 0.503 41 K N 3.171 123.552 120.400 -0.033 0.000 2.078 41 K HA 0.197 4.518 4.320 0.001 0.000 0.203 41 K C 0.754 177.371 176.600 0.028 0.000 1.043 41 K CA 0.989 57.290 56.287 0.024 0.000 0.960 41 K CB 0.073 32.623 32.500 0.083 0.000 0.761 41 K HN 0.658 nan 8.250 nan 0.000 0.448 42 N N -1.035 117.695 118.700 0.050 0.000 2.299 42 N HA 0.159 4.900 4.740 0.001 0.000 0.246 42 N C -0.210 175.326 175.510 0.044 0.000 1.254 42 N CA 0.670 53.744 53.050 0.040 0.000 0.879 42 N CB 1.828 40.340 38.487 0.042 0.000 1.214 42 N HN 0.441 nan 8.380 nan 0.000 0.510 43 G N 1.604 110.436 108.800 0.052 0.000 2.176 43 G HA2 -0.265 3.695 3.960 0.001 0.000 0.232 43 G HA3 -0.265 3.695 3.960 0.001 0.000 0.232 43 G C 0.112 175.080 174.900 0.113 0.000 0.986 43 G CA 0.147 45.285 45.100 0.063 0.000 0.643 43 G HN 0.448 nan 8.290 nan 0.000 0.522 44 E N 1.729 122.011 120.200 0.137 0.000 2.408 44 E HA 0.422 4.773 4.350 0.001 0.000 0.259 44 E C 0.257 177.013 176.600 0.259 0.000 1.110 44 E CA 0.610 57.109 56.400 0.165 0.000 0.929 44 E CB 0.366 30.154 29.700 0.146 0.000 0.971 44 E HN 0.665 nan 8.360 nan 0.000 0.438 45 T N 0.186 114.871 114.554 0.219 0.000 2.837 45 T HA 0.223 4.574 4.350 0.001 0.000 0.285 45 T C 0.749 175.582 174.700 0.222 0.000 0.984 45 T CA -0.825 61.432 62.100 0.262 0.000 1.049 45 T CB 0.527 69.500 68.868 0.175 0.000 0.947 45 T HN 0.409 nan 8.240 nan 0.000 0.472 46 F N 2.995 123.000 119.950 0.092 0.000 2.135 46 F HA -0.280 4.247 4.527 0.000 0.000 0.300 46 F C 2.083 177.771 175.800 -0.186 0.000 1.074 46 F CA 2.401 60.247 58.000 -0.256 0.000 1.262 46 F CB -0.436 38.366 39.000 -0.329 0.000 1.013 46 F HN 0.824 nan 8.300 nan 0.000 0.489 47 D N -0.161 120.138 120.400 -0.168 0.000 2.228 47 D HA -0.237 4.404 4.640 0.001 0.000 0.203 47 D C 1.444 177.583 176.300 -0.268 0.000 0.988 47 D CA 1.303 55.166 54.000 -0.228 0.000 0.864 47 D CB -0.727 40.027 40.800 -0.077 0.000 0.928 47 D HN 0.368 nan 8.370 nan 0.000 0.469 48 K N -0.173 120.104 120.400 -0.206 0.000 2.525 48 K HA 0.021 4.342 4.320 0.001 0.000 0.192 48 K C 1.438 177.885 176.600 -0.254 0.000 1.029 48 K CA 0.243 56.425 56.287 -0.174 0.000 1.029 48 K CB 0.263 32.716 32.500 -0.078 0.000 0.814 48 K HN 0.202 nan 8.250 nan 0.000 0.503 49 Q N 0.245 119.779 119.800 -0.443 0.000 2.319 49 Q HA 0.217 4.557 4.340 0.001 0.000 0.202 49 Q C 0.360 176.048 176.000 -0.519 0.000 0.896 49 Q CA 0.206 55.713 55.803 -0.493 0.000 0.942 49 Q CB 0.506 28.825 28.738 -0.700 0.000 1.083 49 Q HN 0.308 nan 8.270 nan 0.000 0.510 50 I N 2.121 122.395 120.570 -0.493 0.000 2.306 50 I HA 0.220 4.391 4.170 0.001 0.000 0.288 50 I C -0.363 175.576 176.117 -0.298 0.000 1.036 50 I CA -0.363 60.704 61.300 -0.388 0.000 1.221 50 I CB 0.759 38.538 38.000 -0.368 0.000 1.385 50 I HN -0.166 nan 8.210 nan 0.000 0.472 51 L N 6.479 127.535 121.223 -0.278 0.000 2.343 51 L HA 0.409 4.750 4.340 0.001 0.000 0.275 51 L C -0.237 176.472 176.870 -0.268 0.000 1.056 51 L CA -0.912 53.703 54.840 -0.373 0.000 0.804 51 L CB 0.384 42.198 42.059 -0.410 0.000 1.203 51 L HN 0.557 nan 8.230 nan 0.000 0.440 52 Y N -0.036 120.096 120.300 -0.281 0.000 3.305 52 Y HA -0.297 4.254 4.550 0.001 0.000 0.212 52 Y C 0.529 176.061 175.900 -0.613 0.000 1.248 52 Y CA 0.355 58.148 58.100 -0.510 0.000 1.359 52 Y CB -2.076 36.227 38.460 -0.263 0.000 1.407 52 Y HN 0.588 nan 8.280 nan 0.000 0.572 53 H N 0.560 119.304 119.070 -0.543 0.000 2.787 53 H HA 0.318 4.875 4.556 0.001 0.000 0.275 53 H C -0.607 174.512 175.328 -0.349 0.000 1.183 53 H CA -0.582 55.251 56.048 -0.357 0.000 1.290 53 H CB 0.119 29.757 29.762 -0.208 0.000 1.438 53 H HN 0.314 nan 8.280 nan 0.000 0.487 54 Y N 6.152 126.486 120.300 0.056 0.000 2.353 54 Y HA 0.159 4.709 4.550 0.001 0.000 0.340 54 Y C -1.418 174.412 175.900 -0.116 0.000 0.972 54 Y CA -2.490 55.582 58.100 -0.047 0.000 1.157 54 Y CB 1.306 39.768 38.460 0.003 0.000 1.157 54 Y HN 0.646 nan 8.280 nan 0.000 0.495 55 P HA -0.259 nan 4.420 nan 0.000 0.217 55 P C 1.581 178.877 177.300 -0.007 0.000 1.148 55 P CA 1.462 64.513 63.100 -0.081 0.000 0.828 55 P CB 0.455 32.106 31.700 -0.080 0.000 0.783 56 I N -0.730 119.859 120.570 0.031 0.000 2.361 56 I HA -0.198 3.972 4.170 0.001 0.000 0.251 56 I C 2.049 178.188 176.117 0.037 0.000 1.133 56 I CA 1.248 62.561 61.300 0.022 0.000 1.413 56 I CB -0.246 37.756 38.000 0.003 0.000 1.073 56 I HN -0.193 nan 8.210 nan 0.000 0.424 57 L N 0.326 121.594 121.223 0.075 0.000 2.478 57 L HA -0.013 4.327 4.340 0.001 0.000 0.223 57 L C 0.824 177.727 176.870 0.055 0.000 1.140 57 L CA 0.439 55.322 54.840 0.072 0.000 0.842 57 L CB -0.950 41.175 42.059 0.110 0.000 0.953 57 L HN 0.412 nan 8.230 nan 0.000 0.452 58 N N 1.510 120.236 118.700 0.043 0.000 2.705 58 N HA -0.173 4.567 4.740 0.001 0.000 0.255 58 N C -0.862 174.683 175.510 0.058 0.000 1.008 58 N CA 0.727 53.797 53.050 0.034 0.000 0.742 58 N CB -0.751 37.749 38.487 0.021 0.000 0.906 58 N HN 0.525 nan 8.380 nan 0.000 0.541 59 D N -0.622 119.841 120.400 0.105 0.000 2.185 59 D HA 0.540 5.180 4.640 0.001 0.000 0.247 59 D C -0.102 176.331 176.300 0.221 0.000 1.027 59 D CA -0.440 53.630 54.000 0.117 0.000 0.861 59 D CB 1.273 42.130 40.800 0.095 0.000 1.202 59 D HN 0.177 nan 8.370 nan 0.000 0.453 60 K N 0.150 120.623 120.400 0.122 0.000 2.221 60 K HA 0.648 4.969 4.320 0.001 0.000 0.243 60 K C -0.927 175.674 176.600 0.002 0.000 0.968 60 K CA -1.072 55.288 56.287 0.122 0.000 0.846 60 K CB 1.853 34.393 32.500 0.067 0.000 1.141 60 K HN 0.391 nan 8.250 nan 0.000 0.434 61 L N 0.761 121.968 121.223 -0.026 0.000 2.376 61 L HA 0.478 4.819 4.340 0.001 0.000 0.275 61 L C -1.683 175.162 176.870 -0.042 0.000 0.987 61 L CA -0.184 54.600 54.840 -0.093 0.000 0.828 61 L CB 1.208 43.147 42.059 -0.199 0.000 1.249 61 L HN 0.457 nan 8.230 nan 0.000 0.409 62 K N 6.396 126.768 120.400 -0.046 0.000 2.292 62 K HA 0.703 5.023 4.320 0.001 0.000 0.257 62 K C -1.230 175.334 176.600 -0.059 0.000 0.940 62 K CA -0.395 55.866 56.287 -0.043 0.000 0.811 62 K CB 2.293 34.769 32.500 -0.040 0.000 1.120 62 K HN 0.559 nan 8.250 nan 0.000 0.428 63 I N 1.713 122.246 120.570 -0.062 0.000 2.509 63 I HA 0.340 4.511 4.170 0.001 0.000 0.293 63 I C 0.695 176.744 176.117 -0.114 0.000 1.020 63 I CA -0.682 60.567 61.300 -0.085 0.000 1.088 63 I CB 2.128 40.089 38.000 -0.065 0.000 1.267 63 I HN 0.778 nan 8.210 nan 0.000 0.430 64 G N 5.169 113.874 108.800 -0.158 0.000 2.546 64 G HA2 0.378 4.339 3.960 0.001 0.000 0.239 64 G HA3 0.378 4.339 3.960 0.001 0.000 0.239 64 G C -0.402 174.382 174.900 -0.193 0.000 1.476 64 G CA -0.466 44.515 45.100 -0.198 0.000 1.064 64 G HN 0.577 nan 8.290 nan 0.000 0.561 65 K N -1.596 118.675 120.400 -0.215 0.000 2.211 65 K HA 0.489 4.810 4.320 0.001 0.000 0.237 65 K C -0.699 175.851 176.600 -0.084 0.000 1.002 65 K CA -0.990 55.157 56.287 -0.233 0.000 0.885 65 K CB 1.303 33.627 32.500 -0.294 0.000 1.136 65 K HN 0.369 nan 8.250 nan 0.000 0.448 66 F N -1.385 118.639 119.950 0.123 0.000 3.093 66 F HA -0.253 4.274 4.527 0.000 0.000 0.287 66 F C -0.078 175.804 175.800 0.138 0.000 0.882 66 F CA -0.098 58.031 58.000 0.215 0.000 1.063 66 F CB -1.973 37.213 39.000 0.309 0.000 1.097 66 F HN 0.389 nan 8.300 nan 0.000 0.604 67 C N 1.025 120.404 119.300 0.132 0.000 2.388 67 C HA 0.605 5.066 4.460 0.001 0.000 0.362 67 C C 0.753 175.760 174.990 0.029 0.000 1.266 67 C CA -0.438 58.611 59.018 0.052 0.000 2.028 67 C CB 1.135 28.836 27.740 -0.065 0.000 2.440 67 C HN 0.407 nan 8.230 nan 0.000 0.547 68 S N 3.632 119.337 115.700 0.009 0.000 2.520 68 S HA 0.541 5.011 4.470 0.001 0.000 0.324 68 S C -0.605 173.884 174.600 -0.183 0.000 1.069 68 S CA -0.255 57.800 58.200 -0.243 0.000 1.121 68 S CB 0.319 63.554 63.200 0.058 0.000 0.971 68 S HN 0.556 nan 8.310 nan 0.000 0.463 69 I N 2.928 123.234 120.570 -0.440 0.000 2.339 69 I HA 0.424 4.594 4.170 0.001 0.000 0.290 69 I C 1.029 177.109 176.117 -0.061 0.000 0.994 69 I CA -0.252 60.938 61.300 -0.183 0.000 1.191 69 I CB 1.322 39.146 38.000 -0.293 0.000 1.343 69 I HN 0.716 nan 8.210 nan 0.000 0.458 70 G N 7.094 115.937 108.800 0.073 0.000 2.634 70 G HA2 0.348 4.308 3.960 0.001 0.000 0.255 70 G HA3 0.348 4.308 3.960 0.001 0.000 0.255 70 G C -2.563 172.448 174.900 0.185 0.000 1.205 70 G CA -1.079 44.088 45.100 0.111 0.000 0.884 70 G HN 0.335 nan 8.290 nan 0.000 0.549 71 P HA 0.080 nan 4.420 nan 0.000 0.265 71 P C 0.900 178.340 177.300 0.234 0.000 1.193 71 P CA 1.340 64.517 63.100 0.127 0.000 0.765 71 P CB 0.836 32.557 31.700 0.035 0.000 0.823 72 G N 1.430 110.435 108.800 0.342 0.000 2.168 72 G HA2 -0.247 3.714 3.960 0.001 0.000 0.263 72 G HA3 -0.247 3.714 3.960 0.001 0.000 0.263 72 G C 0.168 175.168 174.900 0.166 0.000 0.977 72 G CA 0.001 45.232 45.100 0.219 0.000 0.659 72 G HN 0.546 nan 8.290 nan 0.000 0.533 73 V N 1.095 121.141 119.914 0.222 0.000 2.673 73 V HA 0.416 4.536 4.120 0.001 0.000 0.303 73 V C 0.930 177.070 176.094 0.077 0.000 1.046 73 V CA 1.141 63.521 62.300 0.132 0.000 1.126 73 V CB 1.325 33.236 31.823 0.148 0.000 0.934 73 V HN 0.339 nan 8.190 nan 0.000 0.487 74 T N 6.619 121.181 114.554 0.014 0.000 2.824 74 T HA 0.629 4.980 4.350 0.001 0.000 0.282 74 T C -0.376 174.284 174.700 -0.066 0.000 0.993 74 T CA -0.223 61.844 62.100 -0.054 0.000 0.967 74 T CB 0.992 69.834 68.868 -0.043 0.000 0.960 74 T HN 0.397 nan 8.240 nan 0.000 0.441 75 I N 3.907 124.398 120.570 -0.131 0.000 2.382 75 I HA 0.443 4.614 4.170 0.001 0.000 0.286 75 I C -0.532 175.511 176.117 -0.123 0.000 1.002 75 I CA -0.746 60.482 61.300 -0.121 0.000 1.135 75 I CB 1.411 39.321 38.000 -0.150 0.000 1.288 75 I HN 0.466 nan 8.210 nan 0.000 0.448 76 I N 6.923 127.455 120.570 -0.064 0.000 2.304 76 I HA 0.259 4.430 4.170 0.001 0.000 0.291 76 I C 0.297 176.392 176.117 -0.037 0.000 1.018 76 I CA -0.255 61.046 61.300 0.002 0.000 1.260 76 I CB 0.851 38.880 38.000 0.047 0.000 1.390 76 I HN 0.460 nan 8.210 nan 0.000 0.475 77 M N 4.268 123.844 119.600 -0.039 0.000 2.310 77 M HA 0.250 4.730 4.480 0.001 0.000 0.241 77 M C 1.330 177.617 176.300 -0.021 0.000 1.162 77 M CA -0.212 55.040 55.300 -0.079 0.000 0.958 77 M CB 0.060 32.578 32.600 -0.137 0.000 1.348 77 M HN 0.414 nan 8.290 nan 0.000 0.541 78 N N 0.295 118.990 118.700 -0.009 0.000 2.571 78 N HA -0.034 4.707 4.740 0.001 0.000 0.189 78 N C 1.182 176.702 175.510 0.016 0.000 1.154 78 N CA 0.598 53.648 53.050 0.001 0.000 0.907 78 N CB -0.028 38.471 38.487 0.020 0.000 0.977 78 N HN 0.800 nan 8.380 nan 0.000 0.449 79 G N 0.485 109.302 108.800 0.028 0.000 2.708 79 G HA2 -0.014 3.947 3.960 0.001 0.000 0.210 79 G HA3 -0.014 3.947 3.960 0.001 0.000 0.210 79 G C 1.305 176.185 174.900 -0.033 0.000 1.141 79 G CA 0.489 45.662 45.100 0.123 0.000 0.788 79 G HN 0.327 nan 8.290 nan 0.000 0.531 80 A N 0.181 122.832 122.820 -0.282 0.000 2.267 80 A HA 0.244 4.565 4.320 0.001 0.000 0.213 80 A C 0.803 178.278 177.584 -0.183 0.000 1.192 80 A CA -0.390 51.299 52.037 -0.579 0.000 0.851 80 A CB 0.087 18.539 19.000 -0.913 0.000 0.881 80 A HN 0.248 nan 8.150 nan 0.000 0.494 81 N N 1.587 120.245 118.700 -0.070 0.000 2.430 81 N HA 0.132 4.872 4.740 0.001 0.000 0.265 81 N C -0.721 174.846 175.510 0.094 0.000 1.100 81 N CA 0.202 53.260 53.050 0.013 0.000 0.961 81 N CB 0.253 38.739 38.487 -0.001 0.000 1.075 81 N HN 0.471 nan 8.380 nan 0.000 0.478 82 H N 0.695 119.719 119.070 -0.078 0.000 2.505 82 H HA 0.155 4.712 4.556 0.001 0.000 0.351 82 H C 0.607 175.916 175.328 -0.032 0.000 1.151 82 H CA -0.676 55.336 56.048 -0.059 0.000 1.339 82 H CB 1.880 31.605 29.762 -0.061 0.000 1.483 82 H HN 0.386 nan 8.280 nan 0.000 0.558 83 R N 2.369 122.924 120.500 0.092 0.000 2.590 83 R HA 0.021 4.361 4.340 0.001 0.000 0.274 83 R C 0.398 176.745 176.300 0.077 0.000 1.061 83 R CA 0.184 56.321 56.100 0.062 0.000 1.081 83 R CB 0.375 30.703 30.300 0.047 0.000 0.984 83 R HN 0.748 nan 8.270 nan 0.000 0.448 84 M N 2.223 121.853 119.600 0.051 0.000 2.687 84 M HA 0.190 4.670 4.480 0.001 0.000 0.413 84 M C -0.424 175.894 176.300 0.030 0.000 1.216 84 M CA -0.460 54.865 55.300 0.042 0.000 0.871 84 M CB 0.984 33.598 32.600 0.025 0.000 1.481 84 M HN 0.577 nan 8.290 nan 0.000 0.521 85 D N 0.973 121.391 120.400 0.029 0.000 2.363 85 D HA 0.140 4.781 4.640 0.001 0.000 0.220 85 D C 0.914 177.226 176.300 0.020 0.000 0.994 85 D CA 0.962 54.974 54.000 0.020 0.000 0.890 85 D CB 0.460 41.270 40.800 0.016 0.000 0.906 85 D HN 0.511 nan 8.370 nan 0.000 0.530 86 G N 0.406 109.226 108.800 0.032 0.000 3.321 86 G HA2 0.259 4.219 3.960 0.001 0.000 0.169 86 G HA3 0.259 4.219 3.960 0.001 0.000 0.169 86 G C -0.941 173.992 174.900 0.055 0.000 1.153 86 G CA -0.044 45.077 45.100 0.034 0.000 1.007 86 G HN 0.198 nan 8.290 nan 0.000 0.668 87 S N -0.078 115.674 115.700 0.087 0.000 2.580 87 S HA 0.388 4.859 4.470 0.001 0.000 0.274 87 S C 1.373 176.056 174.600 0.139 0.000 1.329 87 S CA 0.747 59.019 58.200 0.119 0.000 1.036 87 S CB 1.028 64.339 63.200 0.186 0.000 0.919 87 S HN 0.918 nan 8.310 nan 0.000 0.515 88 T N 2.120 116.749 114.554 0.124 0.000 3.129 88 T HA 0.112 4.463 4.350 0.001 0.000 0.251 88 T C 0.272 175.108 174.700 0.226 0.000 1.117 88 T CA -0.056 62.136 62.100 0.154 0.000 1.034 88 T CB -0.569 68.343 68.868 0.073 0.000 0.968 88 T HN 0.636 nan 8.240 nan 0.000 0.526 89 Y N 4.569 124.850 120.300 -0.032 0.000 2.496 89 Y HA 0.300 4.851 4.550 0.000 0.000 0.334 89 Y C -2.201 173.528 175.900 -0.284 0.000 1.080 89 Y CA -2.903 55.065 58.100 -0.221 0.000 1.355 89 Y CB 0.917 39.022 38.460 -0.591 0.000 1.193 89 Y HN 0.020 nan 8.280 nan 0.000 0.523 90 P HA 0.052 nan 4.420 nan 0.000 0.244 90 P C 0.065 177.196 177.300 -0.280 0.000 1.769 90 P CA 0.339 63.190 63.100 -0.415 0.000 1.102 90 P CB -0.587 30.790 31.700 -0.538 0.000 1.937 91 F N 2.027 122.020 119.950 0.072 0.000 2.161 91 F HA -0.248 4.280 4.527 0.001 0.000 0.300 91 F C 2.291 178.299 175.800 0.346 0.000 1.089 91 F CA 2.000 60.154 58.000 0.257 0.000 1.282 91 F CB -1.207 37.693 39.000 -0.167 0.000 1.010 91 F HN 0.247 nan 8.300 nan 0.000 0.485 92 N N 0.576 119.471 118.700 0.325 0.000 2.272 92 N HA -0.212 4.528 4.740 0.001 0.000 0.185 92 N C 1.552 177.102 175.510 0.067 0.000 1.014 92 N CA 1.116 54.285 53.050 0.199 0.000 0.870 92 N CB -0.620 37.922 38.487 0.092 0.000 0.975 92 N HN 0.245 nan 8.380 nan 0.000 0.433 93 L N -0.691 120.451 121.223 -0.136 0.000 2.056 93 L HA 0.066 4.407 4.340 0.001 0.000 0.207 93 L C 1.279 177.936 176.870 -0.355 0.000 1.078 93 L CA 1.435 56.038 54.840 -0.395 0.000 0.749 93 L CB -0.397 41.182 42.059 -0.799 0.000 0.901 93 L HN 0.192 nan 8.230 nan 0.000 0.433 94 F N -0.611 119.444 119.950 0.176 0.000 2.811 94 F HA 0.271 4.798 4.527 0.001 0.000 0.301 94 F C 1.843 177.687 175.800 0.073 0.000 1.151 94 F CA 0.313 58.395 58.000 0.136 0.000 1.412 94 F CB -1.030 38.089 39.000 0.198 0.000 1.113 94 F HN 0.196 nan 8.300 nan 0.000 0.579 95 G N 0.950 109.900 108.800 0.249 0.000 2.596 95 G HA2 -0.403 3.558 3.960 0.001 0.000 0.295 95 G HA3 -0.403 3.558 3.960 0.001 0.000 0.295 95 G C 0.552 175.484 174.900 0.054 0.000 1.240 95 G CA 0.206 45.392 45.100 0.142 0.000 0.985 95 G HN 0.394 nan 8.290 nan 0.000 0.555 96 N N 0.582 119.269 118.700 -0.021 0.000 2.708 96 N HA -0.197 4.544 4.740 0.001 0.000 0.249 96 N C 1.463 176.916 175.510 -0.095 0.000 1.097 96 N CA 2.543 55.531 53.050 -0.104 0.000 0.710 96 N CB -1.315 37.037 38.487 -0.225 0.000 1.032 96 N HN 2.530 nan 8.380 nan 0.000 0.551 97 G N -2.221 106.591 108.800 0.020 0.000 2.176 97 G HA2 -0.268 3.692 3.960 0.001 0.000 0.232 97 G HA3 -0.268 3.692 3.960 0.001 0.000 0.232 97 G C 0.407 175.469 174.900 0.270 0.000 0.986 97 G CA 0.361 45.515 45.100 0.089 0.000 0.643 97 G HN 0.363 nan 8.290 nan 0.000 0.522 98 W N 1.283 122.635 121.300 0.086 0.000 2.942 98 W HA 0.328 4.988 4.660 0.001 0.000 0.263 98 W C 2.030 178.587 176.519 0.064 0.000 1.296 98 W CA 0.856 58.304 57.345 0.171 0.000 1.504 98 W CB -0.248 29.422 29.460 0.349 0.000 1.096 98 W HN 0.608 nan 8.180 nan 0.000 0.639 99 E N 0.453 120.785 120.200 0.220 0.000 2.171 99 E HA -0.241 4.110 4.350 0.001 0.000 0.197 99 E C 1.756 178.343 176.600 -0.021 0.000 0.997 99 E CA 1.450 57.903 56.400 0.088 0.000 0.810 99 E CB -0.363 29.363 29.700 0.044 0.000 0.738 99 E HN 0.130 nan 8.360 nan 0.000 0.467 100 K N 0.553 120.867 120.400 -0.144 0.000 2.013 100 K HA -0.194 4.127 4.320 0.001 0.000 0.225 100 K C 0.955 177.382 176.600 -0.288 0.000 1.056 100 K CA 1.843 57.939 56.287 -0.319 0.000 0.971 100 K CB -0.405 31.678 32.500 -0.695 0.000 0.731 100 K HN 0.416 nan 8.250 nan 0.000 0.450 101 H N 0.610 119.706 119.070 0.043 0.000 3.319 101 H HA 0.063 4.620 4.556 0.001 0.000 0.213 101 H C 0.182 175.531 175.328 0.035 0.000 1.782 101 H CA 0.120 56.176 56.048 0.013 0.000 1.339 101 H CB -1.302 28.433 29.762 -0.044 0.000 1.651 101 H HN 0.310 nan 8.280 nan 0.000 0.622 102 M N 1.940 121.580 119.600 0.067 0.000 2.274 102 M HA 0.388 4.868 4.480 0.001 0.000 0.344 102 M C -2.476 173.847 176.300 0.038 0.000 1.161 102 M CA -1.690 53.637 55.300 0.045 0.000 1.126 102 M CB 1.157 33.761 32.600 0.007 0.000 1.522 102 M HN -0.086 nan 8.290 nan 0.000 0.461 103 P HA 0.149 nan 4.420 nan 0.000 0.269 103 P C -1.571 175.735 177.300 0.010 0.000 1.215 103 P CA 0.022 63.133 63.100 0.019 0.000 0.780 103 P CB 0.304 32.008 31.700 0.007 0.000 0.898 104 K N 2.015 122.422 120.400 0.012 0.000 2.211 104 K HA 0.238 4.559 4.320 0.001 0.000 0.275 104 K C 1.439 178.043 176.600 0.007 0.000 1.024 104 K CA -0.568 55.724 56.287 0.008 0.000 0.887 104 K CB 0.860 33.366 32.500 0.009 0.000 1.084 104 K HN 0.368 nan 8.250 nan 0.000 0.463 105 L N 1.801 123.027 121.223 0.005 0.000 2.113 105 L HA -0.340 4.001 4.340 0.001 0.000 0.221 105 L C 1.708 178.585 176.870 0.010 0.000 1.084 105 L CA 1.610 56.455 54.840 0.008 0.000 0.787 105 L CB -0.582 41.481 42.059 0.007 0.000 0.893 105 L HN 0.758 nan 8.230 nan 0.000 0.440 106 D N -1.132 119.273 120.400 0.009 0.000 2.363 106 D HA -0.140 4.501 4.640 0.001 0.000 0.226 106 D C 1.633 177.940 176.300 0.011 0.000 1.020 106 D CA 0.565 54.571 54.000 0.009 0.000 0.892 106 D CB -0.049 40.755 40.800 0.008 0.000 0.900 106 D HN 0.499 nan 8.370 nan 0.000 0.531 107 Q N -0.439 119.368 119.800 0.012 0.000 2.317 107 Q HA 0.290 4.631 4.340 0.001 0.000 0.220 107 Q C 0.331 176.341 176.000 0.016 0.000 0.873 107 Q CA -0.104 55.708 55.803 0.014 0.000 0.936 107 Q CB 1.149 29.897 28.738 0.017 0.000 1.105 107 Q HN 0.252 nan 8.270 nan 0.000 0.520 108 L N 3.017 124.249 121.223 0.015 0.000 2.261 108 L HA 0.302 4.643 4.340 0.001 0.000 0.289 108 L C -2.147 174.733 176.870 0.017 0.000 1.059 108 L CA -1.985 52.864 54.840 0.016 0.000 0.816 108 L CB 0.840 42.908 42.059 0.016 0.000 1.191 108 L HN -0.202 nan 8.230 nan 0.000 0.431 109 P HA -0.030 nan 4.420 nan 0.000 0.237 109 P C -0.312 176.994 177.300 0.010 0.000 1.149 109 P CA 0.599 63.705 63.100 0.011 0.000 1.254 109 P CB -0.268 31.438 31.700 0.009 0.000 1.382 110 I N 2.531 123.108 120.570 0.012 0.000 2.282 110 I HA 0.040 4.210 4.170 0.001 0.000 0.290 110 I C 1.694 177.814 176.117 0.006 0.000 1.090 110 I CA -0.249 61.059 61.300 0.013 0.000 1.231 110 I CB 0.883 38.895 38.000 0.022 0.000 1.434 110 I HN 0.191 nan 8.210 nan 0.000 0.487 111 K N 5.085 125.484 120.400 -0.002 0.000 2.589 111 K HA 0.146 4.466 4.320 0.001 0.000 0.195 111 K C 1.082 177.678 176.600 -0.007 0.000 1.040 111 K CA 0.810 57.092 56.287 -0.007 0.000 0.950 111 K CB -0.950 31.541 32.500 -0.015 0.000 0.781 111 K HN 1.024 nan 8.250 nan 0.000 0.486 112 G N -0.031 108.768 108.800 -0.002 0.000 2.631 112 G HA2 -0.077 3.884 3.960 0.001 0.000 0.504 112 G HA3 -0.077 3.884 3.960 0.001 0.000 0.504 112 G C -1.089 173.806 174.900 -0.009 0.000 1.306 112 G CA -0.315 44.784 45.100 -0.002 0.000 0.897 112 G HN 0.568 nan 8.290 nan 0.000 0.520 113 D N -0.054 120.340 120.400 -0.010 0.000 2.344 113 D HA 0.522 5.162 4.640 0.001 0.000 0.244 113 D C 0.564 176.840 176.300 -0.040 0.000 1.134 113 D CA 0.604 54.591 54.000 -0.022 0.000 0.930 113 D CB 0.717 41.509 40.800 -0.013 0.000 1.175 113 D HN 0.453 nan 8.370 nan 0.000 0.437 114 T N 1.062 115.579 114.554 -0.062 0.000 2.767 114 T HA 0.567 4.917 4.350 0.001 0.000 0.284 114 T C -0.124 174.537 174.700 -0.064 0.000 0.973 114 T CA -0.469 61.590 62.100 -0.069 0.000 0.996 114 T CB 0.335 69.147 68.868 -0.094 0.000 0.927 114 T HN 0.194 nan 8.240 nan 0.000 0.456 115 I N 3.844 124.379 120.570 -0.058 0.000 2.468 115 I HA 0.424 4.594 4.170 0.001 0.000 0.285 115 I C -0.593 175.480 176.117 -0.073 0.000 1.039 115 I CA -0.604 60.659 61.300 -0.061 0.000 1.074 115 I CB 1.520 39.490 38.000 -0.050 0.000 1.228 115 I HN 0.506 nan 8.210 nan 0.000 0.436 116 I N 5.301 125.820 120.570 -0.085 0.000 2.354 116 I HA 0.457 4.628 4.170 0.001 0.000 0.292 116 I C 1.098 177.130 176.117 -0.142 0.000 0.989 116 I CA -0.396 60.841 61.300 -0.104 0.000 1.188 116 I CB 1.502 39.446 38.000 -0.094 0.000 1.342 116 I HN 0.633 nan 8.210 nan 0.000 0.457 117 G N 5.883 114.576 108.800 -0.179 0.000 2.468 117 G HA2 0.138 4.098 3.960 0.001 0.000 0.264 117 G HA3 0.138 4.098 3.960 0.001 0.000 0.264 117 G C -0.078 174.599 174.900 -0.372 0.000 1.460 117 G CA -0.580 44.360 45.100 -0.267 0.000 1.060 117 G HN 0.693 nan 8.290 nan 0.000 0.543 118 N N -0.101 118.215 118.700 -0.639 0.000 2.466 118 N HA 0.259 5.000 4.740 0.001 0.000 0.294 118 N C -0.727 174.354 175.510 -0.716 0.000 1.129 118 N CA -0.361 52.195 53.050 -0.824 0.000 0.931 118 N CB 1.673 39.171 38.487 -1.648 0.000 1.193 118 N HN 0.499 nan 8.380 nan 0.000 0.500 119 D N -0.064 120.135 120.400 -0.335 0.000 2.723 119 D HA -0.156 4.484 4.640 0.001 0.000 0.236 119 D C -1.378 174.887 176.300 -0.059 0.000 1.138 119 D CA 0.527 54.505 54.000 -0.036 0.000 0.676 119 D CB -0.770 40.073 40.800 0.072 0.000 1.069 119 D HN 0.175 nan 8.370 nan 0.000 0.430 120 V N 1.201 121.075 119.914 -0.067 0.000 2.435 120 V HA 0.478 4.599 4.120 0.001 0.000 0.290 120 V C 0.034 176.196 176.094 0.112 0.000 1.030 120 V CA -0.726 61.553 62.300 -0.035 0.000 0.881 120 V CB 1.512 33.268 31.823 -0.112 0.000 0.983 120 V HN 0.338 nan 8.190 nan 0.000 0.445 121 W N 7.514 128.776 121.300 -0.063 0.000 2.294 121 W HA 0.689 5.350 4.660 0.002 0.000 0.314 121 W C -0.999 175.487 176.519 -0.054 0.000 1.044 121 W CA -1.697 55.623 57.345 -0.041 0.000 1.284 121 W CB 0.865 30.327 29.460 0.003 0.000 1.231 121 W HN 0.385 nan 8.180 nan 0.000 0.419 122 I N 6.407 126.972 120.570 -0.009 0.000 2.336 122 I HA 0.435 4.605 4.170 0.001 0.000 0.292 122 I C 1.296 177.263 176.117 -0.249 0.000 0.991 122 I CA -0.435 60.758 61.300 -0.178 0.000 1.227 122 I CB 1.155 39.109 38.000 -0.078 0.000 1.366 122 I HN 0.580 nan 8.210 nan 0.000 0.466 123 G N 5.085 113.654 108.800 -0.384 0.000 2.684 123 G HA2 0.140 4.100 3.960 0.001 0.000 0.255 123 G HA3 0.140 4.100 3.960 0.001 0.000 0.255 123 G C -0.277 174.579 174.900 -0.074 0.000 1.219 123 G CA -0.639 44.293 45.100 -0.282 0.000 0.901 123 G HN 0.712 nan 8.290 nan 0.000 0.548 124 K N -0.361 120.032 120.400 -0.012 0.000 2.326 124 K HA 0.178 4.498 4.320 0.001 0.000 0.275 124 K C -0.604 176.009 176.600 0.021 0.000 1.018 124 K CA 0.118 56.428 56.287 0.039 0.000 0.962 124 K CB 0.720 33.253 32.500 0.055 0.000 0.953 124 K HN 0.399 nan 8.250 nan 0.000 0.475 125 D N 0.152 120.582 120.400 0.049 0.000 2.870 125 D HA -0.131 4.509 4.640 0.001 0.000 0.228 125 D C -0.586 175.718 176.300 0.007 0.000 1.147 125 D CA 0.673 54.694 54.000 0.034 0.000 0.757 125 D CB -1.330 39.484 40.800 0.024 0.000 1.091 125 D HN 0.338 nan 8.370 nan 0.000 0.429 126 V N 0.596 120.510 119.914 -0.001 0.000 2.583 126 V HA 0.283 4.403 4.120 0.001 0.000 0.287 126 V C 0.908 176.994 176.094 -0.013 0.000 1.051 126 V CA -0.498 61.786 62.300 -0.025 0.000 1.010 126 V CB 2.048 33.841 31.823 -0.050 0.000 0.988 126 V HN -0.050 nan 8.190 nan 0.000 0.478 127 V N 6.515 126.416 119.914 -0.021 0.000 2.370 127 V HA 0.452 4.572 4.120 0.001 0.000 0.283 127 V C -0.092 175.985 176.094 -0.029 0.000 1.023 127 V CA -0.355 61.933 62.300 -0.020 0.000 0.857 127 V CB 1.584 33.398 31.823 -0.015 0.000 0.985 127 V HN 0.642 nan 8.190 nan 0.000 0.443 128 I N 6.067 126.618 120.570 -0.032 0.000 2.328 128 I HA 0.332 4.502 4.170 0.001 0.000 0.287 128 I C 0.144 176.236 176.117 -0.042 0.000 1.012 128 I CA -0.421 60.855 61.300 -0.040 0.000 1.195 128 I CB 1.313 39.288 38.000 -0.043 0.000 1.350 128 I HN 0.422 nan 8.210 nan 0.000 0.464 129 M N 7.403 126.979 119.600 -0.039 0.000 2.207 129 M HA 0.250 4.731 4.480 0.001 0.000 0.311 129 M C -2.232 174.041 176.300 -0.044 0.000 1.127 129 M CA -2.612 52.666 55.300 -0.037 0.000 1.181 129 M CB -0.870 31.709 32.600 -0.035 0.000 1.409 129 M HN 0.131 nan 8.290 nan 0.000 0.461 130 P HA 0.181 nan 4.420 nan 0.000 0.265 130 P C 0.557 177.832 177.300 -0.041 0.000 1.193 130 P CA 0.647 63.719 63.100 -0.047 0.000 0.765 130 P CB 0.285 31.962 31.700 -0.040 0.000 0.823 131 G N 1.285 110.059 108.800 -0.045 0.000 2.160 131 G HA2 -0.194 3.767 3.960 0.001 0.000 0.251 131 G HA3 -0.194 3.767 3.960 0.001 0.000 0.251 131 G C 0.084 174.963 174.900 -0.036 0.000 1.008 131 G CA -0.080 44.998 45.100 -0.036 0.000 0.724 131 G HN 0.486 nan 8.290 nan 0.000 0.514 132 V N -0.447 119.441 119.914 -0.043 0.000 2.863 132 V HA 0.639 4.759 4.120 0.001 0.000 0.307 132 V C 0.499 176.566 176.094 -0.045 0.000 1.061 132 V CA -0.378 61.897 62.300 -0.042 0.000 1.024 132 V CB 1.766 33.562 31.823 -0.045 0.000 1.049 132 V HN 0.302 nan 8.190 nan 0.000 0.471 133 K N 3.766 124.140 120.400 -0.042 0.000 2.579 133 K HA 0.577 4.897 4.320 0.001 0.000 0.250 133 K C -1.403 175.165 176.600 -0.052 0.000 0.952 133 K CA -0.389 55.870 56.287 -0.046 0.000 0.857 133 K CB 1.962 34.441 32.500 -0.036 0.000 1.123 133 K HN 0.504 nan 8.250 nan 0.000 0.433 134 I N 2.360 122.890 120.570 -0.068 0.000 2.312 134 I HA 0.199 4.369 4.170 0.001 0.000 0.290 134 I C 1.069 177.127 176.117 -0.098 0.000 1.008 134 I CA -0.621 60.631 61.300 -0.079 0.000 1.226 134 I CB 1.234 39.181 38.000 -0.089 0.000 1.371 134 I HN 0.648 nan 8.210 nan 0.000 0.468 135 G N 4.635 113.383 108.800 -0.086 0.000 2.750 135 G HA2 0.019 3.979 3.960 0.001 0.000 0.250 135 G HA3 0.019 3.979 3.960 0.001 0.000 0.250 135 G C -0.191 174.597 174.900 -0.187 0.000 1.230 135 G CA -0.413 44.629 45.100 -0.097 0.000 0.883 135 G HN 0.560 nan 8.290 nan 0.000 0.573 136 D N -0.583 119.687 120.400 -0.216 0.000 2.399 136 D HA 0.369 5.010 4.640 0.001 0.000 0.241 136 D C 1.473 177.373 176.300 -0.666 0.000 1.133 136 D CA 1.269 55.020 54.000 -0.415 0.000 0.890 136 D CB 0.901 41.510 40.800 -0.320 0.000 1.201 136 D HN 0.822 nan 8.370 nan 0.000 0.432 137 G N 0.675 109.036 108.800 -0.732 0.000 2.186 137 G HA2 -0.235 3.725 3.960 0.001 0.000 0.266 137 G HA3 -0.235 3.725 3.960 0.001 0.000 0.266 137 G C 0.566 175.168 174.900 -0.497 0.000 0.982 137 G CA 0.658 45.233 45.100 -0.875 0.000 0.670 137 G HN 0.823 nan 8.290 nan 0.000 0.533 138 A N -0.593 122.035 122.820 -0.320 0.000 2.332 138 A HA 0.730 5.051 4.320 0.001 0.000 0.258 138 A C 0.286 177.825 177.584 -0.075 0.000 1.087 138 A CA 0.105 52.049 52.037 -0.155 0.000 0.802 138 A CB 0.476 19.398 19.000 -0.130 0.000 1.042 138 A HN 0.821 nan 8.150 nan 0.000 0.489 139 I N 1.686 122.216 120.570 -0.066 0.000 2.439 139 I HA 0.273 4.443 4.170 0.001 0.000 0.285 139 I C -0.884 175.114 176.117 -0.198 0.000 1.021 139 I CA -0.594 60.650 61.300 -0.095 0.000 1.091 139 I CB 1.901 39.882 38.000 -0.031 0.000 1.242 139 I HN 0.266 nan 8.210 nan 0.000 0.439 140 V N 5.914 125.670 119.914 -0.263 0.000 2.383 140 V HA 0.508 4.629 4.120 0.001 0.000 0.275 140 V C 0.891 176.773 176.094 -0.352 0.000 1.036 140 V CA -0.587 61.566 62.300 -0.244 0.000 0.889 140 V CB 1.206 32.920 31.823 -0.181 0.000 0.985 140 V HN 0.863 nan 8.190 nan 0.000 0.459 141 A N 4.446 127.099 122.820 -0.278 0.000 2.407 141 A HA 0.616 4.936 4.320 0.001 0.000 0.257 141 A C 0.793 178.233 177.584 -0.239 0.000 1.131 141 A CA 0.487 52.357 52.037 -0.278 0.000 0.803 141 A CB 0.076 18.972 19.000 -0.173 0.000 1.083 141 A HN 1.361 nan 8.150 nan 0.000 0.512 142 A N -0.180 122.527 122.820 -0.190 0.000 2.322 142 A HA 0.505 4.826 4.320 0.001 0.000 0.269 142 A C 0.732 178.268 177.584 -0.081 0.000 1.094 142 A CA 0.022 51.984 52.037 -0.125 0.000 0.807 142 A CB -0.186 18.764 19.000 -0.083 0.000 1.047 142 A HN 1.164 nan 8.150 nan 0.000 0.487 143 N N -0.187 118.479 118.700 -0.056 0.000 2.741 143 N HA -0.140 4.600 4.740 0.001 0.000 0.250 143 N C -0.215 175.268 175.510 -0.045 0.000 1.115 143 N CA 1.211 54.237 53.050 -0.039 0.000 0.724 143 N CB -1.248 37.221 38.487 -0.029 0.000 1.090 143 N HN 0.534 nan 8.380 nan 0.000 0.558 144 S N 0.123 115.786 115.700 -0.061 0.000 2.616 144 S HA 0.546 5.017 4.470 0.001 0.000 0.277 144 S C 0.466 175.037 174.600 -0.048 0.000 1.234 144 S CA -0.549 57.616 58.200 -0.059 0.000 1.028 144 S CB 2.692 65.845 63.200 -0.078 0.000 0.988 144 S HN 0.079 nan 8.310 nan 0.000 0.522 145 V N 3.273 123.162 119.914 -0.041 0.000 2.350 145 V HA 0.307 4.427 4.120 0.001 0.000 0.285 145 V C -0.489 175.581 176.094 -0.039 0.000 1.014 145 V CA -0.646 61.633 62.300 -0.036 0.000 0.831 145 V CB 1.505 33.311 31.823 -0.028 0.000 1.000 145 V HN 0.671 nan 8.190 nan 0.000 0.433 146 V N 6.630 126.519 119.914 -0.042 0.000 2.353 146 V HA 0.146 4.266 4.120 0.001 0.000 0.264 146 V C 0.928 176.999 176.094 -0.038 0.000 1.049 146 V CA 0.158 62.432 62.300 -0.044 0.000 0.896 146 V CB 1.197 32.990 31.823 -0.051 0.000 1.025 146 V HN 0.812 nan 8.190 nan 0.000 0.475 147 V N 2.153 122.046 119.914 -0.035 0.000 3.621 147 V HA 0.347 4.468 4.120 0.001 0.000 0.263 147 V C 0.584 176.660 176.094 -0.030 0.000 1.272 147 V CA 0.480 62.761 62.300 -0.032 0.000 1.080 147 V CB -0.434 31.372 31.823 -0.029 0.000 0.816 147 V HN 0.832 nan 8.190 nan 0.000 0.451 148 K N -0.526 119.856 120.400 -0.030 0.000 2.466 148 K HA 0.526 4.846 4.320 0.001 0.000 0.260 148 K C -1.447 175.135 176.600 -0.030 0.000 1.011 148 K CA -0.865 55.405 56.287 -0.027 0.000 0.871 148 K CB 1.354 33.840 32.500 -0.022 0.000 1.404 148 K HN -0.043 nan 8.250 nan 0.000 0.450 149 D N 0.900 121.285 120.400 -0.026 0.000 2.419 149 D HA 0.129 4.769 4.640 0.001 0.000 0.236 149 D C -0.255 176.028 176.300 -0.028 0.000 1.165 149 D CA 0.387 54.371 54.000 -0.027 0.000 0.882 149 D CB 0.406 41.195 40.800 -0.019 0.000 1.201 149 D HN 0.377 nan 8.370 nan 0.000 0.443 150 I N 1.336 121.886 120.570 -0.034 0.000 2.439 150 I HA 0.349 4.520 4.170 0.001 0.000 0.285 150 I C 0.322 176.423 176.117 -0.027 0.000 1.021 150 I CA -1.032 60.247 61.300 -0.035 0.000 1.091 150 I CB 1.530 39.499 38.000 -0.052 0.000 1.242 150 I HN 0.293 nan 8.210 nan 0.000 0.439 151 A N 8.316 131.131 122.820 -0.008 0.000 2.507 151 A HA 0.398 4.719 4.320 0.001 0.000 0.235 151 A C -2.373 175.223 177.584 0.020 0.000 1.070 151 A CA -0.671 51.374 52.037 0.015 0.000 0.768 151 A CB -0.574 18.445 19.000 0.032 0.000 1.011 151 A HN 0.427 nan 8.150 nan 0.000 0.502 152 P HA 0.189 nan 4.420 nan 0.000 0.269 152 P C -0.580 176.830 177.300 0.183 0.000 1.209 152 P CA 0.442 63.585 63.100 0.072 0.000 0.776 152 P CB -0.099 31.713 31.700 0.187 0.000 0.876 153 Y N -1.914 118.425 120.300 0.065 0.000 3.491 153 Y HA -0.225 4.325 4.550 -0.000 0.000 0.215 153 Y C 0.506 176.400 175.900 -0.009 0.000 1.219 153 Y CA 0.366 58.506 58.100 0.068 0.000 1.485 153 Y CB -1.642 36.922 38.460 0.173 0.000 1.450 153 Y HN 0.304 nan 8.280 nan 0.000 0.603 154 M N 0.326 119.950 119.600 0.040 0.000 2.537 154 M HA 0.523 5.003 4.480 0.001 0.000 0.324 154 M C -0.381 175.896 176.300 -0.039 0.000 1.187 154 M CA -1.086 54.216 55.300 0.004 0.000 0.993 154 M CB 1.641 34.241 32.600 0.001 0.000 1.666 154 M HN 0.173 nan 8.290 nan 0.000 0.461 155 L N 2.250 123.445 121.223 -0.047 0.000 2.294 155 L HA 0.809 5.149 4.340 0.001 0.000 0.283 155 L C -0.914 175.917 176.870 -0.065 0.000 1.015 155 L CA -0.059 54.743 54.840 -0.065 0.000 0.831 155 L CB 0.765 42.787 42.059 -0.062 0.000 1.217 155 L HN 0.794 nan 8.230 nan 0.000 0.420 156 A N 3.103 125.873 122.820 -0.083 0.000 2.430 156 A HA 1.040 5.361 4.320 0.001 0.000 0.300 156 A C -0.252 177.276 177.584 -0.093 0.000 1.124 156 A CA -0.027 51.965 52.037 -0.075 0.000 0.766 156 A CB 1.628 20.588 19.000 -0.067 0.000 1.328 156 A HN 1.099 nan 8.150 nan 0.000 0.424 157 G N -1.675 107.080 108.800 -0.076 0.000 2.506 157 G HA2 0.813 4.773 3.960 0.001 0.000 0.292 157 G HA3 0.813 4.773 3.960 0.001 0.000 0.292 157 G C -0.097 174.768 174.900 -0.059 0.000 1.425 157 G CA 0.369 45.421 45.100 -0.079 0.000 0.788 157 G HN 2.602 nan 8.290 nan 0.000 0.490 158 G N -0.506 108.260 108.800 -0.056 0.000 2.663 158 G HA2 0.360 4.321 3.960 0.001 0.000 0.686 158 G HA3 0.360 4.321 3.960 0.001 0.000 0.686 158 G C -0.933 173.944 174.900 -0.039 0.000 1.288 158 G CA 0.057 45.132 45.100 -0.042 0.000 0.836 158 G HN 1.853 nan 8.290 nan 0.000 0.584 159 N N 1.061 119.742 118.700 -0.032 0.000 2.576 159 N HA 0.631 5.372 4.740 0.001 0.000 0.269 159 N C -1.961 173.534 175.510 -0.024 0.000 1.058 159 N CA -1.355 51.678 53.050 -0.028 0.000 0.860 159 N CB 1.172 39.645 38.487 -0.025 0.000 1.249 159 N HN 0.612 nan 8.380 nan 0.000 0.525 160 P HA 0.355 nan 4.420 nan 0.000 0.275 160 P C -0.545 176.737 177.300 -0.032 0.000 1.228 160 P CA -0.592 62.491 63.100 -0.028 0.000 0.786 160 P CB 0.696 32.380 31.700 -0.025 0.000 0.927 161 A N 2.852 125.650 122.820 -0.037 0.000 2.498 161 A HA 0.300 4.621 4.320 0.001 0.000 0.239 161 A C 0.237 177.799 177.584 -0.037 0.000 1.068 161 A CA 0.075 52.087 52.037 -0.043 0.000 0.766 161 A CB -0.359 18.610 19.000 -0.052 0.000 1.003 161 A HN 0.636 nan 8.150 nan 0.000 0.497 162 N N 0.306 118.983 118.700 -0.038 0.000 2.329 162 N HA 0.269 5.009 4.740 0.001 0.000 0.282 162 N C -1.387 174.103 175.510 -0.034 0.000 1.198 162 N CA -0.548 52.484 53.050 -0.031 0.000 0.790 162 N CB 1.738 40.210 38.487 -0.026 0.000 1.579 162 N HN 0.708 nan 8.380 nan 0.000 0.475 163 E N 1.243 121.426 120.200 -0.027 0.000 2.265 163 E HA 0.159 4.509 4.350 0.001 0.000 0.272 163 E C 0.873 177.459 176.600 -0.024 0.000 1.067 163 E CA 0.120 56.504 56.400 -0.026 0.000 0.900 163 E CB 0.866 30.557 29.700 -0.016 0.000 1.017 163 E HN 0.475 nan 8.360 nan 0.000 0.431 164 I N 3.268 123.820 120.570 -0.030 0.000 2.400 164 I HA -0.036 4.135 4.170 0.001 0.000 0.248 164 I C 0.918 177.024 176.117 -0.020 0.000 1.109 164 I CA 0.668 61.952 61.300 -0.026 0.000 1.425 164 I CB 0.097 38.076 38.000 -0.034 0.000 1.094 164 I HN 0.390 nan 8.210 nan 0.000 0.425 165 K N 0.851 121.238 120.400 -0.022 0.000 2.653 165 K HA 0.166 4.487 4.320 0.001 0.000 0.274 165 K C -1.467 175.120 176.600 -0.021 0.000 0.974 165 K CA -0.619 55.658 56.287 -0.016 0.000 0.868 165 K CB 1.207 33.697 32.500 -0.017 0.000 1.408 165 K HN -0.102 nan 8.250 nan 0.000 0.397 166 Q N 2.702 122.497 119.800 -0.008 0.000 2.337 166 Q HA 0.108 4.448 4.340 0.001 0.000 0.270 166 Q C 0.846 176.810 176.000 -0.060 0.000 1.002 166 Q CA 0.197 55.999 55.803 -0.002 0.000 0.888 166 Q CB 0.928 29.685 28.738 0.032 0.000 1.222 166 Q HN 0.508 nan 8.270 nan 0.000 0.400 167 R N 2.199 122.619 120.500 -0.132 0.000 2.075 167 R HA -0.023 4.317 4.340 0.001 0.000 0.232 167 R C -0.023 175.902 176.300 -0.626 0.000 1.126 167 R CA 1.124 56.955 56.100 -0.448 0.000 0.963 167 R CB 0.248 30.172 30.300 -0.627 0.000 0.858 167 R HN 0.436 nan 8.270 nan 0.000 0.435 168 F N -0.351 119.653 119.950 0.089 0.000 2.650 168 F HA 0.158 4.686 4.527 0.001 0.000 0.320 168 F C -0.525 175.287 175.800 0.021 0.000 1.091 168 F CA -1.801 56.222 58.000 0.039 0.000 0.962 168 F CB 0.955 39.954 39.000 -0.002 0.000 1.363 168 F HN -0.015 nan 8.300 nan 0.000 0.482 169 D N 0.126 120.662 120.400 0.228 0.000 2.488 169 D HA 0.044 4.685 4.640 0.001 0.000 0.238 169 D C 0.957 177.318 176.300 0.100 0.000 1.138 169 D CA -0.253 53.818 54.000 0.118 0.000 0.873 169 D CB 0.880 41.728 40.800 0.079 0.000 1.183 169 D HN 0.574 nan 8.370 nan 0.000 0.458 170 Q N 1.607 121.451 119.800 0.074 0.000 2.142 170 Q HA -0.364 3.976 4.340 0.001 0.000 0.213 170 Q C 1.300 177.323 176.000 0.039 0.000 1.004 170 Q CA 2.366 58.206 55.803 0.061 0.000 0.883 170 Q CB -0.407 28.359 28.738 0.047 0.000 0.939 170 Q HN 0.723 nan 8.270 nan 0.000 0.413 171 D N -1.358 119.058 120.400 0.026 0.000 2.156 171 D HA -0.180 4.461 4.640 0.001 0.000 0.190 171 D C 1.628 177.913 176.300 -0.025 0.000 0.998 171 D CA 2.446 56.448 54.000 0.003 0.000 0.842 171 D CB -0.450 40.351 40.800 0.000 0.000 0.974 171 D HN 0.418 nan 8.370 nan 0.000 0.447 172 T N 1.308 115.837 114.554 -0.041 0.000 2.714 172 T HA -0.212 4.139 4.350 0.001 0.000 0.268 172 T C 2.156 176.756 174.700 -0.166 0.000 1.036 172 T CA 1.274 63.301 62.100 -0.122 0.000 1.148 172 T CB -0.300 68.465 68.868 -0.171 0.000 0.856 172 T HN 0.240 nan 8.240 nan 0.000 0.462 173 I N 1.319 121.829 120.570 -0.100 0.000 2.072 173 I HA -0.229 3.942 4.170 0.001 0.000 0.235 173 I C 2.363 178.418 176.117 -0.103 0.000 1.058 173 I CA 1.644 62.842 61.300 -0.171 0.000 1.320 173 I CB -0.637 37.359 38.000 -0.008 0.000 1.047 173 I HN 0.343 nan 8.210 nan 0.000 0.397 174 N N 0.429 119.118 118.700 -0.019 0.000 2.073 174 N HA -0.315 4.425 4.740 0.001 0.000 0.199 174 N C 1.799 177.305 175.510 -0.006 0.000 1.023 174 N CA 1.747 54.802 53.050 0.009 0.000 0.880 174 N CB -0.277 38.218 38.487 0.014 0.000 1.052 174 N HN 0.481 nan 8.380 nan 0.000 0.449 175 Q N 0.635 120.414 119.800 -0.036 0.000 2.050 175 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 175 Q C 2.354 178.324 176.000 -0.050 0.000 0.980 175 Q CA 1.036 56.817 55.803 -0.037 0.000 0.840 175 Q CB -0.299 28.409 28.738 -0.050 0.000 0.898 175 Q HN 0.465 nan 8.270 nan 0.000 0.424 176 L N 0.548 121.714 121.223 -0.095 0.000 2.079 176 L HA -0.224 4.116 4.340 0.001 0.000 0.210 176 L C 2.342 179.191 176.870 -0.034 0.000 1.081 176 L CA 0.979 55.766 54.840 -0.088 0.000 0.752 176 L CB -0.331 41.616 42.059 -0.187 0.000 0.896 176 L HN 0.247 nan 8.230 nan 0.000 0.433 177 L N -0.938 120.320 121.223 0.058 0.000 2.141 177 L HA -0.199 4.142 4.340 0.001 0.000 0.209 177 L C 2.128 179.030 176.870 0.053 0.000 1.094 177 L CA 0.840 55.775 54.840 0.157 0.000 0.763 177 L CB -0.429 41.742 42.059 0.186 0.000 0.908 177 L HN 0.254 nan 8.230 nan 0.000 0.437 178 D N 0.262 120.671 120.400 0.014 0.000 2.137 178 D HA -0.095 4.546 4.640 0.001 0.000 0.202 178 D C 2.217 178.509 176.300 -0.013 0.000 0.970 178 D CA 1.001 55.008 54.000 0.012 0.000 0.837 178 D CB 0.145 40.955 40.800 0.017 0.000 0.981 178 D HN 0.194 nan 8.370 nan 0.000 0.475 179 I N 0.228 120.771 120.570 -0.045 0.000 2.090 179 I HA -0.207 3.963 4.170 0.001 0.000 0.236 179 I C 0.599 176.588 176.117 -0.212 0.000 1.064 179 I CA 0.858 62.148 61.300 -0.016 0.000 1.324 179 I CB -0.358 37.633 38.000 -0.014 0.000 1.044 179 I HN -0.029 nan 8.210 nan 0.000 0.399 180 K N 1.128 121.130 120.400 -0.664 0.000 3.585 180 K HA -0.177 4.143 4.320 0.001 0.000 0.275 180 K C 0.654 176.256 176.600 -1.663 0.000 1.026 180 K CA 0.353 55.789 56.287 -1.419 0.000 0.800 180 K CB -1.285 30.821 32.500 -0.657 0.000 1.401 180 K HN 0.695 nan 8.250 nan 0.000 0.453 181 W N 0.366 120.598 121.300 -1.781 0.000 2.338 181 W HA -0.249 4.411 4.660 0.000 0.000 0.304 181 W C 1.339 177.082 176.519 -1.295 0.000 1.212 181 W CA 1.558 57.597 57.345 -2.178 0.000 1.264 181 W CB -1.396 27.093 29.460 -1.618 0.000 1.142 181 W HN 0.602 nan 8.180 nan 0.000 0.512 182 W N 2.189 122.794 121.300 -1.158 0.000 2.336 182 W HA -0.172 4.488 4.660 0.000 0.000 0.277 182 W C 1.297 177.781 176.519 -0.059 0.000 1.211 182 W CA 1.399 58.361 57.345 -0.639 0.000 1.187 182 W CB -1.991 27.050 29.460 -0.699 0.000 1.132 182 W HN -0.192 nan 8.180 nan 0.000 0.562 183 N N -0.663 117.950 118.700 -0.144 0.000 2.398 183 N HA -0.034 4.707 4.740 0.001 0.000 0.188 183 N C -0.147 175.548 175.510 0.308 0.000 1.122 183 N CA 0.328 53.468 53.050 0.150 0.000 0.866 183 N CB -0.338 38.212 38.487 0.105 0.000 0.970 183 N HN 0.060 nan 8.380 nan 0.000 0.462 184 W N 2.012 123.379 121.300 0.113 0.000 2.237 184 W HA 0.343 5.004 4.660 0.001 0.000 0.335 184 W C -1.910 174.707 176.519 0.164 0.000 1.230 184 W CA -2.679 54.733 57.345 0.111 0.000 1.253 184 W CB -1.013 28.504 29.460 0.095 0.000 1.129 184 W HN -0.111 nan 8.180 nan 0.000 0.590 185 P HA 0.043 nan 4.420 nan 0.000 0.269 185 P C 1.148 178.622 177.300 0.289 0.000 1.209 185 P CA 0.026 63.282 63.100 0.261 0.000 0.776 185 P CB 0.791 32.587 31.700 0.160 0.000 0.876 186 I N 1.528 122.270 120.570 0.286 0.000 2.567 186 I HA -0.245 3.925 4.170 0.001 0.000 0.257 186 I C 0.884 177.109 176.117 0.179 0.000 1.184 186 I CA 1.426 62.887 61.300 0.268 0.000 1.451 186 I CB -0.006 38.171 38.000 0.294 0.000 1.089 186 I HN 0.284 nan 8.210 nan 0.000 0.441 187 D N 0.914 121.402 120.400 0.146 0.000 2.123 187 D HA -0.216 4.425 4.640 0.001 0.000 0.196 187 D C 2.112 178.466 176.300 0.090 0.000 0.992 187 D CA 1.611 55.669 54.000 0.097 0.000 0.833 187 D CB -0.231 40.612 40.800 0.072 0.000 0.954 187 D HN 0.430 nan 8.370 nan 0.000 0.455 188 I N 0.372 121.012 120.570 0.116 0.000 2.406 188 I HA -0.112 4.059 4.170 0.001 0.000 0.249 188 I C 2.411 178.643 176.117 0.193 0.000 1.122 188 I CA 0.369 61.734 61.300 0.108 0.000 1.431 188 I CB 0.015 38.052 38.000 0.062 0.000 1.087 188 I HN -0.101 nan 8.210 nan 0.000 0.424 189 I N 0.819 121.548 120.570 0.265 0.000 2.226 189 I HA -0.303 3.867 4.170 0.001 0.000 0.245 189 I C 2.232 178.392 176.117 0.072 0.000 1.100 189 I CA 1.166 62.596 61.300 0.218 0.000 1.374 189 I CB -0.556 37.564 38.000 0.201 0.000 1.057 189 I HN 0.298 nan 8.210 nan 0.000 0.413 190 N N 0.949 119.689 118.700 0.068 0.000 2.132 190 N HA -0.219 4.522 4.740 0.001 0.000 0.191 190 N C 1.578 177.091 175.510 0.005 0.000 1.015 190 N CA 1.349 54.412 53.050 0.023 0.000 0.864 190 N CB -0.202 38.308 38.487 0.039 0.000 1.006 190 N HN 0.446 nan 8.380 nan 0.000 0.430 191 E N -0.089 120.124 120.200 0.022 0.000 2.427 191 E HA 0.025 4.376 4.350 0.001 0.000 0.196 191 E C 0.143 176.737 176.600 -0.010 0.000 1.028 191 E CA 0.445 56.847 56.400 0.004 0.000 0.864 191 E CB 0.020 29.723 29.700 0.006 0.000 0.813 191 E HN 0.521 nan 8.360 nan 0.000 0.514 192 N N 0.272 118.964 118.700 -0.013 0.000 2.240 192 N HA 0.166 4.907 4.740 0.001 0.000 0.240 192 N C 1.438 176.864 175.510 -0.141 0.000 1.277 192 N CA -0.017 53.005 53.050 -0.047 0.000 0.873 192 N CB 0.729 39.229 38.487 0.021 0.000 1.222 192 N HN 0.080 nan 8.380 nan 0.000 0.507 193 I N 1.078 121.554 120.570 -0.156 0.000 2.229 193 I HA -0.288 3.883 4.170 0.001 0.000 0.250 193 I C 1.708 177.695 176.117 -0.216 0.000 1.096 193 I CA 1.579 62.742 61.300 -0.228 0.000 1.358 193 I CB -0.067 37.834 38.000 -0.164 0.000 1.047 193 I HN 0.028 nan 8.210 nan 0.000 0.422 194 D N 0.519 120.831 120.400 -0.146 0.000 2.355 194 D HA -0.060 4.580 4.640 0.001 0.000 0.218 194 D C 1.864 178.085 176.300 -0.132 0.000 1.004 194 D CA 0.643 54.568 54.000 -0.125 0.000 0.880 194 D CB 0.229 40.978 40.800 -0.085 0.000 0.911 194 D HN 0.385 nan 8.370 nan 0.000 0.528 195 K N -0.312 119.997 120.400 -0.151 0.000 2.352 195 K HA 0.149 4.469 4.320 0.001 0.000 0.194 195 K C 1.917 178.387 176.600 -0.216 0.000 1.038 195 K CA 0.014 56.216 56.287 -0.141 0.000 1.023 195 K CB 0.983 33.424 32.500 -0.098 0.000 0.840 195 K HN 0.181 nan 8.250 nan 0.000 0.519 196 I N 0.986 121.357 120.570 -0.333 0.000 2.480 196 I HA -0.152 4.019 4.170 0.001 0.000 0.251 196 I C 1.978 177.876 176.117 -0.365 0.000 1.124 196 I CA 0.736 61.709 61.300 -0.545 0.000 1.444 196 I CB 0.043 37.448 38.000 -0.992 0.000 1.098 196 I HN 0.002 nan 8.210 nan 0.000 0.428 197 L N 0.703 121.768 121.223 -0.263 0.000 2.217 197 L HA -0.142 4.199 4.340 0.001 0.000 0.211 197 L C 1.602 178.423 176.870 -0.081 0.000 1.107 197 L CA 0.947 55.699 54.840 -0.147 0.000 0.783 197 L CB -0.400 41.583 42.059 -0.126 0.000 0.919 197 L HN 0.402 nan 8.230 nan 0.000 0.442 198 D N -2.794 117.547 120.400 -0.099 0.000 2.395 198 D HA -0.051 4.590 4.640 0.001 0.000 0.213 198 D C 0.538 176.778 176.300 -0.100 0.000 1.110 198 D CA -0.159 53.800 54.000 -0.069 0.000 0.835 198 D CB -0.043 40.721 40.800 -0.061 0.000 0.965 198 D HN 0.026 nan 8.370 nan 0.000 0.505 199 N N -0.283 118.332 118.700 -0.141 0.000 2.863 199 N HA -0.239 4.501 4.740 0.001 0.000 0.245 199 N C 1.004 176.417 175.510 -0.162 0.000 1.001 199 N CA 1.212 54.145 53.050 -0.195 0.000 0.901 199 N CB -1.794 36.507 38.487 -0.312 0.000 1.124 199 N HN 0.372 nan 8.380 nan 0.000 0.582 200 S N -1.272 114.354 115.700 -0.123 0.000 2.481 200 S HA -0.010 4.460 4.470 0.001 0.000 0.231 200 S C 1.858 176.411 174.600 -0.078 0.000 0.996 200 S CA 0.907 59.052 58.200 -0.092 0.000 0.942 200 S CB -0.337 62.819 63.200 -0.073 0.000 0.768 200 S HN 0.354 nan 8.310 nan 0.000 0.520 201 I N 1.209 121.723 120.570 -0.092 0.000 3.164 201 I HA 0.177 4.348 4.170 0.001 0.000 0.278 201 I C 1.558 177.664 176.117 -0.018 0.000 1.320 201 I CA 0.525 61.797 61.300 -0.046 0.000 1.422 201 I CB -1.578 36.372 38.000 -0.082 0.000 1.066 201 I HN 0.585 nan 8.210 nan 0.000 0.503 202 I N -0.712 119.824 120.570 -0.055 0.000 3.030 202 I HA -0.035 4.135 4.170 0.001 0.000 0.270 202 I C 2.665 178.764 176.117 -0.030 0.000 1.211 202 I CA 0.640 61.910 61.300 -0.048 0.000 1.479 202 I CB -0.371 37.572 38.000 -0.094 0.000 1.105 202 I HN 0.200 nan 8.210 nan 0.000 0.447 203 R N 0.472 120.952 120.500 -0.033 0.000 2.057 203 R HA -0.031 4.309 4.340 0.001 0.000 0.224 203 R C 2.044 178.336 176.300 -0.014 0.000 1.136 203 R CA 0.659 56.743 56.100 -0.026 0.000 0.968 203 R CB -0.284 29.997 30.300 -0.031 0.000 0.863 203 R HN 0.114 nan 8.270 nan 0.000 0.433 204 E N 1.236 121.431 120.200 -0.010 0.000 2.208 204 E HA -0.168 4.183 4.350 0.001 0.000 0.202 204 E C 1.462 178.067 176.600 0.008 0.000 1.014 204 E CA 1.374 57.773 56.400 -0.002 0.000 0.819 204 E CB -1.014 28.692 29.700 0.011 0.000 0.735 204 E HN 0.354 nan 8.360 nan 0.000 0.469 205 V N 0.000 119.933 119.914 0.031 0.000 2.409 205 V HA 0.000 4.120 4.120 0.001 0.000 0.244 205 V CA 0.000 62.325 62.300 0.041 0.000 1.235 205 V CB 0.000 31.860 31.823 0.062 0.000 1.184 205 V HN 0.000 nan 8.190 nan 0.000 0.556