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 1hjt_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.057 176.094 -0.061 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.841 31.823 0.031 0.000 1.184 2 L N 2.815 123.981 121.223 -0.095 0.000 2.334 2 L HA 0.798 5.142 4.340 0.007 0.000 0.277 2 L C 0.994 177.794 176.870 -0.116 0.000 1.075 2 L CA 0.809 55.456 54.840 -0.321 0.000 0.804 2 L CB 1.678 43.088 42.059 -1.082 0.000 1.174 2 L HN 1.134 nan 8.230 nan 0.000 0.438 3 S N 1.190 116.827 115.700 -0.105 0.000 2.624 3 S HA 0.194 4.668 4.470 0.007 0.000 0.263 3 S C 0.888 175.548 174.600 0.101 0.000 1.287 3 S CA -0.510 57.699 58.200 0.015 0.000 0.990 3 S CB 0.691 63.887 63.200 -0.007 0.000 0.950 3 S HN 0.614 nan 8.310 nan 0.000 0.561 4 E N 1.263 121.554 120.200 0.151 0.000 2.153 4 E HA -0.074 4.280 4.350 0.007 0.000 0.194 4 E C 2.113 178.803 176.600 0.151 0.000 0.988 4 E CA 1.345 57.869 56.400 0.206 0.000 0.811 4 E CB -1.007 28.773 29.700 0.133 0.000 0.746 4 E HN 0.894 nan 8.360 nan 0.000 0.466 5 G N 1.357 110.199 108.800 0.070 0.000 2.418 5 G HA2 -0.267 3.697 3.960 0.007 0.000 0.217 5 G HA3 -0.267 3.697 3.960 0.007 0.000 0.217 5 G C 1.455 176.363 174.900 0.014 0.000 1.158 5 G CA 0.605 45.726 45.100 0.035 0.000 0.771 5 G HN 0.277 nan 8.290 nan 0.000 0.545 6 E N -0.398 119.778 120.200 -0.041 0.000 2.072 6 E HA -0.116 4.238 4.350 0.007 0.000 0.191 6 E C 2.211 178.746 176.600 -0.108 0.000 0.985 6 E CA 0.682 57.004 56.400 -0.130 0.000 0.801 6 E CB -0.211 29.336 29.700 -0.254 0.000 0.750 6 E HN 0.696 nan 8.360 nan 0.000 0.452 7 W N 1.588 122.895 121.300 0.011 0.000 2.363 7 W HA -0.175 4.492 4.660 0.013 0.000 0.296 7 W C 2.545 179.081 176.519 0.029 0.000 1.212 7 W CA 0.814 58.168 57.345 0.015 0.000 1.260 7 W CB -0.006 29.460 29.460 0.009 0.000 1.131 7 W HN 0.163 nan 8.180 nan 0.000 0.530 8 Q N 0.430 120.373 119.800 0.239 0.000 2.119 8 Q HA -0.191 4.153 4.340 0.007 0.000 0.201 8 Q C 2.076 178.165 176.000 0.148 0.000 0.972 8 Q CA 1.364 57.269 55.803 0.171 0.000 0.847 8 Q CB -0.333 28.470 28.738 0.108 0.000 0.903 8 Q HN 0.365 nan 8.270 nan 0.000 0.433 9 L N -0.533 120.745 121.223 0.090 0.000 2.046 9 L HA -0.191 4.154 4.340 0.007 0.000 0.208 9 L C 2.360 179.324 176.870 0.157 0.000 1.077 9 L CA 0.762 55.644 54.840 0.069 0.000 0.747 9 L CB -0.423 41.639 42.059 0.005 0.000 0.896 9 L HN 0.110 nan 8.230 nan 0.000 0.432 10 V N 0.152 120.158 119.914 0.154 0.000 2.332 10 V HA -0.298 3.826 4.120 0.007 0.000 0.248 10 V C 2.298 178.548 176.094 0.260 0.000 1.055 10 V CA 1.786 64.204 62.300 0.198 0.000 1.038 10 V CB -0.387 31.549 31.823 0.188 0.000 0.651 10 V HN 0.367 nan 8.190 nan 0.000 0.450 11 L N -0.862 120.517 121.223 0.261 0.000 2.240 11 L HA -0.100 4.244 4.340 0.007 0.000 0.211 11 L C 2.444 179.462 176.870 0.248 0.000 1.106 11 L CA 1.429 56.417 54.840 0.246 0.000 0.793 11 L CB -0.696 41.473 42.059 0.183 0.000 0.927 11 L HN 0.479 nan 8.230 nan 0.000 0.446 12 H N -0.418 118.725 119.070 0.122 0.000 2.395 12 H HA -0.151 4.409 4.556 0.007 0.000 0.299 12 H C 2.213 177.568 175.328 0.044 0.000 1.070 12 H CA 1.676 57.767 56.048 0.072 0.000 1.356 12 H CB 0.244 30.041 29.762 0.057 0.000 1.401 12 H HN 0.080 nan 8.280 nan 0.000 0.524 13 V N 0.363 120.427 119.914 0.250 0.000 2.358 13 V HA -0.191 3.933 4.120 0.007 0.000 0.246 13 V C 2.056 178.146 176.094 -0.007 0.000 1.047 13 V CA 1.898 64.255 62.300 0.095 0.000 1.035 13 V CB -0.702 31.217 31.823 0.161 0.000 0.658 13 V HN 0.734 nan 8.190 nan 0.000 0.452 14 W N 0.521 121.775 121.300 -0.076 0.000 2.364 14 W HA -0.195 4.468 4.660 0.005 0.000 0.281 14 W C 2.296 178.720 176.519 -0.159 0.000 1.219 14 W CA 1.690 58.964 57.345 -0.118 0.000 1.220 14 W CB -0.238 29.189 29.460 -0.054 0.000 1.127 14 W HN 0.476 nan 8.180 nan 0.000 0.556 15 A N 0.676 123.458 122.820 -0.063 0.000 2.019 15 A HA -0.228 4.097 4.320 0.007 0.000 0.219 15 A C 1.922 179.328 177.584 -0.296 0.000 1.164 15 A CA 1.807 53.742 52.037 -0.169 0.000 0.644 15 A CB -0.607 18.301 19.000 -0.154 0.000 0.805 15 A HN 0.332 nan 8.150 nan 0.000 0.449 16 K N -0.465 119.712 120.400 -0.371 0.000 2.057 16 K HA -0.071 4.253 4.320 0.007 0.000 0.207 16 K C 1.827 178.116 176.600 -0.519 0.000 1.049 16 K CA 1.407 57.446 56.287 -0.414 0.000 0.931 16 K CB -0.384 31.719 32.500 -0.663 0.000 0.714 16 K HN 0.302 nan 8.250 nan 0.000 0.440 17 V N 1.944 121.341 119.914 -0.862 0.000 2.343 17 V HA -0.234 3.890 4.120 0.007 0.000 0.247 17 V C 1.898 177.514 176.094 -0.798 0.000 1.051 17 V CA 1.793 63.316 62.300 -1.295 0.000 1.036 17 V CB -0.417 30.388 31.823 -1.696 0.000 0.654 17 V HN 0.331 nan 8.190 nan 0.000 0.451 18 E N 0.018 119.842 120.200 -0.626 0.000 2.338 18 E HA -0.111 4.243 4.350 0.007 0.000 0.197 18 E C 2.203 178.690 176.600 -0.187 0.000 1.007 18 E CA 0.903 57.105 56.400 -0.329 0.000 0.849 18 E CB -0.229 29.351 29.700 -0.199 0.000 0.774 18 E HN 0.620 nan 8.360 nan 0.000 0.506 19 A N 1.187 123.901 122.820 -0.178 0.000 2.067 19 A HA -0.133 4.191 4.320 0.007 0.000 0.219 19 A C 0.937 178.497 177.584 -0.040 0.000 1.158 19 A CA 1.155 53.142 52.037 -0.082 0.000 0.661 19 A CB 0.280 19.250 19.000 -0.049 0.000 0.801 19 A HN 0.126 nan 8.150 nan 0.000 0.452 20 D N -1.642 118.739 120.400 -0.031 0.000 2.752 20 D HA 0.281 4.926 4.640 0.007 0.000 0.242 20 D C 0.558 176.898 176.300 0.067 0.000 1.295 20 D CA -0.229 53.794 54.000 0.038 0.000 0.846 20 D CB 0.336 41.183 40.800 0.078 0.000 1.454 20 D HN -0.126 nan 8.370 nan 0.000 0.535 21 V N 1.579 121.473 119.914 -0.035 0.000 2.358 21 V HA -0.090 4.034 4.120 0.007 0.000 0.246 21 V C 2.553 178.639 176.094 -0.013 0.000 1.047 21 V CA 2.081 64.341 62.300 -0.067 0.000 1.035 21 V CB -0.588 31.197 31.823 -0.064 0.000 0.658 21 V HN 0.551 nan 8.190 nan 0.000 0.452 22 A N 0.572 123.387 122.820 -0.007 0.000 1.930 22 A HA -0.011 4.313 4.320 0.007 0.000 0.217 22 A C 2.388 179.957 177.584 -0.025 0.000 1.175 22 A CA 1.755 53.785 52.037 -0.011 0.000 0.627 22 A CB -1.082 17.914 19.000 -0.008 0.000 0.815 22 A HN 0.509 nan 8.150 nan 0.000 0.443 23 G N -1.152 107.632 108.800 -0.026 0.000 2.404 23 G HA2 -0.194 3.770 3.960 0.007 0.000 0.215 23 G HA3 -0.194 3.770 3.960 0.007 0.000 0.215 23 G C 1.396 176.227 174.900 -0.114 0.000 1.174 23 G CA 1.241 46.291 45.100 -0.083 0.000 0.780 23 G HN 0.662 nan 8.290 nan 0.000 0.537 24 H N 0.125 119.118 119.070 -0.127 0.000 2.389 24 H HA 0.061 4.621 4.556 0.006 0.000 0.299 24 H C 2.809 178.061 175.328 -0.127 0.000 1.081 24 H CA 1.278 57.241 56.048 -0.141 0.000 1.345 24 H CB -0.291 29.355 29.762 -0.193 0.000 1.393 24 H HN 0.354 nan 8.280 nan 0.000 0.520 25 G N -0.123 108.683 108.800 0.009 0.000 2.418 25 G HA2 -0.291 3.673 3.960 0.007 0.000 0.217 25 G HA3 -0.291 3.673 3.960 0.007 0.000 0.217 25 G C 1.583 176.431 174.900 -0.087 0.000 1.158 25 G CA 0.656 45.734 45.100 -0.035 0.000 0.771 25 G HN 0.395 nan 8.290 nan 0.000 0.545 26 Q N -0.090 119.653 119.800 -0.095 0.000 2.079 26 Q HA -0.126 4.218 4.340 0.007 0.000 0.200 26 Q C 2.027 177.933 176.000 -0.157 0.000 0.974 26 Q CA 1.471 57.192 55.803 -0.137 0.000 0.840 26 Q CB -0.051 28.621 28.738 -0.111 0.000 0.898 26 Q HN 0.322 nan 8.270 nan 0.000 0.430 27 D N 0.247 120.567 120.400 -0.133 0.000 2.117 27 D HA -0.149 4.495 4.640 0.007 0.000 0.197 27 D C 1.790 178.016 176.300 -0.123 0.000 0.987 27 D CA 1.031 54.954 54.000 -0.129 0.000 0.829 27 D CB -0.119 40.596 40.800 -0.141 0.000 0.961 27 D HN 0.325 nan 8.370 nan 0.000 0.460 28 I N 0.233 120.739 120.570 -0.108 0.000 2.252 28 I HA -0.202 3.972 4.170 0.007 0.000 0.245 28 I C 2.352 178.345 176.117 -0.207 0.000 1.102 28 I CA 0.601 61.842 61.300 -0.097 0.000 1.385 28 I CB -0.063 37.912 38.000 -0.042 0.000 1.064 28 I HN -0.034 nan 8.210 nan 0.000 0.414 29 L N 0.206 121.238 121.223 -0.318 0.000 2.056 29 L HA -0.200 4.144 4.340 0.007 0.000 0.207 29 L C 2.493 178.847 176.870 -0.860 0.000 1.078 29 L CA 1.382 55.817 54.840 -0.675 0.000 0.749 29 L CB -0.411 41.228 42.059 -0.701 0.000 0.901 29 L HN 0.217 nan 8.230 nan 0.000 0.433 30 I N -0.553 119.740 120.570 -0.462 0.000 2.226 30 I HA -0.287 3.887 4.170 0.007 0.000 0.245 30 I C 2.793 178.794 176.117 -0.192 0.000 1.100 30 I CA 0.834 61.974 61.300 -0.267 0.000 1.374 30 I CB -0.277 37.632 38.000 -0.151 0.000 1.057 30 I HN 0.241 nan 8.210 nan 0.000 0.413 31 R N 1.514 121.905 120.500 -0.181 0.000 2.091 31 R HA -0.199 4.146 4.340 0.007 0.000 0.238 31 R C 2.128 178.355 176.300 -0.122 0.000 1.136 31 R CA 1.688 57.705 56.100 -0.138 0.000 0.959 31 R CB -1.014 29.224 30.300 -0.103 0.000 0.856 31 R HN 0.273 nan 8.270 nan 0.000 0.437 32 L N -0.339 120.794 121.223 -0.151 0.000 2.046 32 L HA -0.075 4.269 4.340 0.007 0.000 0.208 32 L C 1.841 178.757 176.870 0.076 0.000 1.077 32 L CA 1.793 56.609 54.840 -0.040 0.000 0.747 32 L CB -0.618 41.372 42.059 -0.114 0.000 0.896 32 L HN 0.120 nan 8.230 nan 0.000 0.432 33 F N -0.211 119.718 119.950 -0.036 0.000 2.206 33 F HA -0.055 4.476 4.527 0.007 0.000 0.298 33 F C 2.318 178.073 175.800 -0.075 0.000 1.090 33 F CA 0.787 58.757 58.000 -0.049 0.000 1.323 33 F CB -0.902 38.041 39.000 -0.095 0.000 1.028 33 F HN 0.080 nan 8.300 nan 0.000 0.492 34 K N -0.333 120.113 120.400 0.077 0.000 2.137 34 K HA 0.061 4.385 4.320 0.007 0.000 0.202 34 K C 2.258 178.786 176.600 -0.119 0.000 1.052 34 K CA 0.671 56.944 56.287 -0.024 0.000 0.961 34 K CB -0.783 31.684 32.500 -0.054 0.000 0.741 34 K HN 0.062 nan 8.250 nan 0.000 0.452 35 S N 0.092 115.676 115.700 -0.192 0.000 2.387 35 S HA -0.043 4.431 4.470 0.007 0.000 0.226 35 S C 0.356 174.551 174.600 -0.674 0.000 1.026 35 S CA 0.724 58.659 58.200 -0.441 0.000 0.972 35 S CB -0.019 62.867 63.200 -0.523 0.000 0.814 35 S HN 0.324 nan 8.310 nan 0.000 0.477 36 H N -0.420 118.547 119.070 -0.172 0.000 2.429 36 H HA 0.251 4.810 4.556 0.005 0.000 0.231 36 H C -2.430 172.863 175.328 -0.058 0.000 1.416 36 H CA -1.570 54.357 56.048 -0.202 0.000 1.443 36 H CB 0.858 30.373 29.762 -0.412 0.000 1.591 36 H HN 0.173 nan 8.280 nan 0.000 0.507 37 P HA -0.194 nan 4.420 nan 0.000 0.221 37 P C 1.767 179.100 177.300 0.055 0.000 1.145 37 P CA 1.050 64.174 63.100 0.040 0.000 0.795 37 P CB 0.394 32.097 31.700 0.005 0.000 0.775 38 E N -0.018 120.227 120.200 0.075 0.000 2.204 38 E HA -0.176 4.178 4.350 0.007 0.000 0.195 38 E C 1.424 178.075 176.600 0.085 0.000 0.990 38 E CA 2.032 58.492 56.400 0.100 0.000 0.821 38 E CB -1.623 28.177 29.700 0.165 0.000 0.750 38 E HN 0.319 nan 8.360 nan 0.000 0.477 39 T N -0.154 114.413 114.554 0.023 0.000 2.867 39 T HA -0.120 4.234 4.350 0.007 0.000 0.268 39 T C 1.999 176.875 174.700 0.292 0.000 1.057 39 T CA 1.005 63.165 62.100 0.101 0.000 1.136 39 T CB -0.411 68.567 68.868 0.184 0.000 0.874 39 T HN 0.138 nan 8.240 nan 0.000 0.466 40 L N 1.615 122.883 121.223 0.075 0.000 2.131 40 L HA 0.104 4.448 4.340 0.007 0.000 0.210 40 L C 2.425 179.304 176.870 0.016 0.000 1.092 40 L CA 1.841 56.512 54.840 -0.281 0.000 0.759 40 L CB -0.875 40.866 42.059 -0.529 0.000 0.903 40 L HN 0.287 nan 8.230 nan 0.000 0.435 41 E N -0.766 119.477 120.200 0.071 0.000 2.338 41 E HA -0.160 4.194 4.350 0.007 0.000 0.197 41 E C 1.711 178.381 176.600 0.116 0.000 1.007 41 E CA 0.615 57.066 56.400 0.085 0.000 0.849 41 E CB 0.042 29.792 29.700 0.083 0.000 0.774 41 E HN 0.256 nan 8.360 nan 0.000 0.506 42 K N -0.194 120.302 120.400 0.160 0.000 2.504 42 K HA -0.030 4.294 4.320 0.007 0.000 0.195 42 K C -0.414 176.124 176.600 -0.103 0.000 1.036 42 K CA 0.385 56.698 56.287 0.043 0.000 0.984 42 K CB -0.003 32.522 32.500 0.043 0.000 0.788 42 K HN 0.124 nan 8.250 nan 0.000 0.488 43 F N 1.411 121.369 119.950 0.013 0.000 2.311 43 F HA 0.175 4.705 4.527 0.006 0.000 0.371 43 F C 1.038 176.788 175.800 -0.083 0.000 1.083 43 F CA -0.847 57.128 58.000 -0.041 0.000 1.113 43 F CB 1.104 40.137 39.000 0.056 0.000 1.349 43 F HN -0.144 nan 8.300 nan 0.000 0.470 44 D N 1.301 121.721 120.400 0.033 0.000 2.182 44 D HA -0.181 4.463 4.640 0.007 0.000 0.201 44 D C 2.259 178.539 176.300 -0.033 0.000 0.986 44 D CA 1.082 55.085 54.000 0.004 0.000 0.847 44 D CB 0.006 40.793 40.800 -0.022 0.000 0.942 44 D HN 0.496 nan 8.370 nan 0.000 0.467 45 R N -0.564 119.842 120.500 -0.157 0.000 2.152 45 R HA -0.104 4.240 4.340 0.007 0.000 0.232 45 R C 0.931 176.987 176.300 -0.408 0.000 1.117 45 R CA 1.006 56.860 56.100 -0.410 0.000 0.981 45 R CB 0.053 29.877 30.300 -0.793 0.000 0.870 45 R HN 0.114 nan 8.270 nan 0.000 0.451 46 F N -1.211 118.797 119.950 0.096 0.000 2.746 46 F HA 0.317 4.848 4.527 0.007 0.000 0.320 46 F C 1.325 177.005 175.800 -0.201 0.000 1.097 46 F CA -0.515 57.440 58.000 -0.075 0.000 1.195 46 F CB 0.335 39.171 39.000 -0.272 0.000 1.056 46 F HN -0.218 nan 8.300 nan 0.000 0.562 47 K N 0.512 120.964 120.400 0.087 0.000 2.218 47 K HA -0.196 4.128 4.320 0.007 0.000 0.205 47 K C 2.039 178.639 176.600 0.001 0.000 1.046 47 K CA 1.606 57.903 56.287 0.018 0.000 0.933 47 K CB -0.285 32.252 32.500 0.061 0.000 0.728 47 K HN 0.455 nan 8.250 nan 0.000 0.454 48 H N -0.189 118.886 119.070 0.007 0.000 2.529 48 H HA 0.026 4.586 4.556 0.007 0.000 0.277 48 H C 0.271 175.603 175.328 0.007 0.000 0.999 48 H CA 0.126 56.179 56.048 0.008 0.000 1.256 48 H CB -0.498 29.273 29.762 0.015 0.000 1.402 48 H HN 0.051 nan 8.280 nan 0.000 0.566 49 L N 2.222 123.125 121.223 -0.533 0.000 2.418 49 L HA 0.066 4.410 4.340 0.007 0.000 0.274 49 L C 1.195 177.968 176.870 -0.163 0.000 1.135 49 L CA -0.097 54.530 54.840 -0.356 0.000 0.870 49 L CB 0.922 42.766 42.059 -0.359 0.000 1.154 49 L HN 0.077 nan 8.230 nan 0.000 0.462 50 K N 1.110 121.457 120.400 -0.088 0.000 2.287 50 K HA 0.120 4.445 4.320 0.007 0.000 0.199 50 K C 0.768 177.341 176.600 -0.045 0.000 1.061 50 K CA 0.519 56.774 56.287 -0.053 0.000 0.976 50 K CB 0.657 33.143 32.500 -0.024 0.000 0.898 50 K HN 0.753 nan 8.250 nan 0.000 0.492 51 T N -1.976 112.553 114.554 -0.041 0.000 2.942 51 T HA 0.246 4.601 4.350 0.007 0.000 0.289 51 T C 1.014 175.694 174.700 -0.033 0.000 1.044 51 T CA -0.753 61.328 62.100 -0.031 0.000 1.023 51 T CB 2.646 71.501 68.868 -0.022 0.000 1.123 51 T HN 0.072 nan 8.240 nan 0.000 0.512 52 E N 0.541 120.724 120.200 -0.029 0.000 2.110 52 E HA -0.129 4.225 4.350 0.007 0.000 0.193 52 E C 2.235 178.816 176.600 -0.032 0.000 0.988 52 E CA 1.240 57.621 56.400 -0.030 0.000 0.804 52 E CB -0.514 29.166 29.700 -0.033 0.000 0.745 52 E HN 0.790 nan 8.360 nan 0.000 0.458 53 A N 1.018 123.822 122.820 -0.027 0.000 1.908 53 A HA -0.252 4.072 4.320 0.007 0.000 0.218 53 A C 1.932 179.503 177.584 -0.021 0.000 1.181 53 A CA 1.794 53.817 52.037 -0.023 0.000 0.627 53 A CB -0.510 18.480 19.000 -0.017 0.000 0.818 53 A HN 0.334 nan 8.150 nan 0.000 0.445 54 E N -0.779 119.408 120.200 -0.022 0.000 2.106 54 E HA -0.150 4.205 4.350 0.007 0.000 0.192 54 E C 2.111 178.692 176.600 -0.032 0.000 0.984 54 E CA 1.387 57.776 56.400 -0.018 0.000 0.806 54 E CB -0.244 29.441 29.700 -0.024 0.000 0.750 54 E HN 0.685 nan 8.360 nan 0.000 0.458 55 M N 0.567 120.138 119.600 -0.049 0.000 2.117 55 M HA -0.161 4.324 4.480 0.007 0.000 0.262 55 M C 2.098 178.363 176.300 -0.059 0.000 1.065 55 M CA 1.293 56.557 55.300 -0.061 0.000 1.114 55 M CB -0.124 32.452 32.600 -0.041 0.000 1.361 55 M HN -0.100 nan 8.290 nan 0.000 0.408 56 K N 0.324 120.695 120.400 -0.049 0.000 2.147 56 K HA -0.055 4.269 4.320 0.007 0.000 0.205 56 K C 1.851 178.431 176.600 -0.033 0.000 1.049 56 K CA 1.467 57.724 56.287 -0.049 0.000 0.936 56 K CB -0.214 32.259 32.500 -0.045 0.000 0.722 56 K HN 0.332 nan 8.250 nan 0.000 0.446 57 A N 1.012 123.821 122.820 -0.019 0.000 2.218 57 A HA 0.000 4.324 4.320 0.007 0.000 0.209 57 A C 1.071 178.664 177.584 0.015 0.000 1.168 57 A CA 0.055 52.091 52.037 -0.002 0.000 0.804 57 A CB 0.087 19.091 19.000 0.006 0.000 0.834 57 A HN 0.128 nan 8.150 nan 0.000 0.482 58 S N 0.596 116.303 115.700 0.012 0.000 2.430 58 S HA 0.159 4.633 4.470 0.007 0.000 0.282 58 S C 0.821 175.449 174.600 0.047 0.000 1.186 58 S CA -0.463 57.767 58.200 0.050 0.000 1.060 58 S CB 0.225 63.456 63.200 0.053 0.000 0.966 58 S HN 0.408 nan 8.310 nan 0.000 0.501 59 E N 3.722 123.962 120.200 0.067 0.000 2.208 59 E HA -0.103 4.252 4.350 0.007 0.000 0.193 59 E C 1.176 177.837 176.600 0.102 0.000 0.988 59 E CA 0.793 57.231 56.400 0.064 0.000 0.828 59 E CB -0.152 29.582 29.700 0.056 0.000 0.763 59 E HN 0.813 nan 8.360 nan 0.000 0.478 60 D N 0.405 120.901 120.400 0.161 0.000 2.144 60 D HA -0.125 4.519 4.640 0.007 0.000 0.200 60 D C 1.892 178.389 176.300 0.328 0.000 0.978 60 D CA 0.303 54.456 54.000 0.255 0.000 0.833 60 D CB 0.039 41.026 40.800 0.312 0.000 0.961 60 D HN 0.036 nan 8.370 nan 0.000 0.470 61 L N 0.866 122.187 121.223 0.164 0.000 2.046 61 L HA -0.077 4.268 4.340 0.007 0.000 0.208 61 L C 2.013 178.852 176.870 -0.052 0.000 1.077 61 L CA 1.733 56.459 54.840 -0.190 0.000 0.747 61 L CB -0.430 41.385 42.059 -0.408 0.000 0.896 61 L HN -0.094 nan 8.230 nan 0.000 0.432 62 K N -0.526 119.868 120.400 -0.010 0.000 2.044 62 K HA -0.267 4.057 4.320 0.007 0.000 0.210 62 K C 2.225 178.858 176.600 0.054 0.000 1.049 62 K CA 1.883 58.172 56.287 0.003 0.000 0.927 62 K CB -0.231 32.272 32.500 0.005 0.000 0.713 62 K HN 0.294 nan 8.250 nan 0.000 0.443 63 K N 0.277 120.741 120.400 0.108 0.000 2.032 63 K HA -0.249 4.075 4.320 0.007 0.000 0.209 63 K C 2.141 178.849 176.600 0.180 0.000 1.048 63 K CA 1.820 58.187 56.287 0.133 0.000 0.927 63 K CB -0.187 32.406 32.500 0.155 0.000 0.712 63 K HN 0.179 nan 8.250 nan 0.000 0.441 64 H N -0.331 118.848 119.070 0.182 0.000 2.387 64 H HA -0.016 4.544 4.556 0.006 0.000 0.299 64 H C 1.833 177.242 175.328 0.134 0.000 1.090 64 H CA 1.968 58.148 56.048 0.221 0.000 1.332 64 H CB -0.525 29.492 29.762 0.425 0.000 1.386 64 H HN 0.396 nan 8.280 nan 0.000 0.516 65 G N -0.213 108.604 108.800 0.029 0.000 2.469 65 G HA2 -0.261 3.703 3.960 0.007 0.000 0.219 65 G HA3 -0.261 3.703 3.960 0.007 0.000 0.219 65 G C 1.844 176.718 174.900 -0.042 0.000 1.150 65 G CA 1.330 46.403 45.100 -0.045 0.000 0.763 65 G HN 0.384 nan 8.290 nan 0.000 0.561 66 V N 0.856 120.764 119.914 -0.010 0.000 2.295 66 V HA -0.192 3.932 4.120 0.007 0.000 0.246 66 V C 3.147 179.239 176.094 -0.003 0.000 1.049 66 V CA 2.359 64.661 62.300 0.003 0.000 1.024 66 V CB -1.029 30.807 31.823 0.022 0.000 0.648 66 V HN 0.395 nan 8.190 nan 0.000 0.447 67 T N 0.070 114.607 114.554 -0.029 0.000 2.720 67 T HA -0.189 4.165 4.350 0.007 0.000 0.268 67 T C 1.921 176.582 174.700 -0.065 0.000 1.037 67 T CA 1.807 63.885 62.100 -0.037 0.000 1.144 67 T CB -0.261 68.582 68.868 -0.042 0.000 0.864 67 T HN 0.288 nan 8.240 nan 0.000 0.444 68 V N 1.195 121.012 119.914 -0.162 0.000 2.307 68 V HA -0.046 4.078 4.120 0.007 0.000 0.245 68 V C 2.461 178.567 176.094 0.020 0.000 1.045 68 V CA 1.368 63.623 62.300 -0.076 0.000 1.024 68 V CB -0.540 31.235 31.823 -0.082 0.000 0.651 68 V HN 0.438 nan 8.190 nan 0.000 0.449 69 L N -0.512 120.739 121.223 0.046 0.000 2.217 69 L HA -0.112 4.232 4.340 0.007 0.000 0.211 69 L C 2.586 179.581 176.870 0.209 0.000 1.107 69 L CA 1.442 56.383 54.840 0.168 0.000 0.783 69 L CB -0.866 41.267 42.059 0.125 0.000 0.919 69 L HN 0.369 nan 8.230 nan 0.000 0.442 70 T N 0.165 114.788 114.554 0.115 0.000 2.746 70 T HA -0.176 4.178 4.350 0.007 0.000 0.267 70 T C 1.998 176.742 174.700 0.073 0.000 1.039 70 T CA 1.446 63.611 62.100 0.107 0.000 1.142 70 T CB -0.090 68.819 68.868 0.068 0.000 0.866 70 T HN 0.455 nan 8.240 nan 0.000 0.444 71 A N 1.056 123.906 122.820 0.050 0.000 1.873 71 A HA 0.050 4.374 4.320 0.007 0.000 0.215 71 A C 2.213 179.776 177.584 -0.036 0.000 1.186 71 A CA 1.082 53.134 52.037 0.025 0.000 0.616 71 A CB -0.793 18.236 19.000 0.049 0.000 0.823 71 A HN 0.393 nan 8.150 nan 0.000 0.442 72 L N 0.304 121.485 121.223 -0.070 0.000 2.046 72 L HA -0.044 4.300 4.340 0.007 0.000 0.208 72 L C 2.407 179.020 176.870 -0.428 0.000 1.077 72 L CA 2.288 56.975 54.840 -0.257 0.000 0.747 72 L CB -1.098 40.817 42.059 -0.240 0.000 0.896 72 L HN 0.319 nan 8.230 nan 0.000 0.432 73 G N -1.200 107.408 108.800 -0.319 0.000 2.440 73 G HA2 -0.267 3.697 3.960 0.007 0.000 0.218 73 G HA3 -0.267 3.697 3.960 0.007 0.000 0.218 73 G C 1.602 176.304 174.900 -0.331 0.000 1.154 73 G CA 0.830 45.599 45.100 -0.551 0.000 0.767 73 G HN 0.631 nan 8.290 nan 0.000 0.552 74 A N 0.567 123.306 122.820 -0.135 0.000 1.933 74 A HA 0.081 4.406 4.320 0.007 0.000 0.218 74 A C 2.391 179.911 177.584 -0.108 0.000 1.175 74 A CA 1.200 53.185 52.037 -0.087 0.000 0.628 74 A CB -0.318 18.667 19.000 -0.026 0.000 0.814 74 A HN 0.379 nan 8.150 nan 0.000 0.444 75 I N -0.377 120.122 120.570 -0.119 0.000 2.226 75 I HA -0.247 3.927 4.170 0.007 0.000 0.245 75 I C 2.324 178.393 176.117 -0.080 0.000 1.100 75 I CA 1.035 62.303 61.300 -0.053 0.000 1.374 75 I CB -0.236 37.743 38.000 -0.035 0.000 1.057 75 I HN 0.294 nan 8.210 nan 0.000 0.413 76 L N 0.295 121.379 121.223 -0.232 0.000 2.083 76 L HA -0.215 4.130 4.340 0.007 0.000 0.209 76 L C 2.339 179.071 176.870 -0.230 0.000 1.083 76 L CA 1.418 56.140 54.840 -0.196 0.000 0.752 76 L CB -0.520 41.295 42.059 -0.407 0.000 0.899 76 L HN 0.170 nan 8.230 nan 0.000 0.433 77 K N -0.292 119.968 120.400 -0.234 0.000 2.442 77 K HA -0.103 4.222 4.320 0.007 0.000 0.198 77 K C 1.702 178.174 176.600 -0.214 0.000 1.042 77 K CA 0.512 56.685 56.287 -0.190 0.000 0.958 77 K CB 0.124 32.549 32.500 -0.124 0.000 0.766 77 K HN 0.078 nan 8.250 nan 0.000 0.474 78 K N 0.869 121.146 120.400 -0.206 0.000 2.432 78 K HA 0.004 4.328 4.320 0.007 0.000 0.196 78 K C 0.012 176.399 176.600 -0.355 0.000 1.038 78 K CA 0.395 56.573 56.287 -0.182 0.000 0.986 78 K CB 0.056 32.523 32.500 -0.056 0.000 0.782 78 K HN 0.063 nan 8.250 nan 0.000 0.485 79 K N -0.024 119.926 120.400 -0.751 0.000 3.257 79 K HA -0.249 4.075 4.320 0.007 0.000 0.270 79 K C 0.643 176.607 176.600 -1.060 0.000 0.984 79 K CA 0.300 55.579 56.287 -1.680 0.000 0.739 79 K CB -1.904 29.756 32.500 -1.401 0.000 1.351 79 K HN 0.494 nan 8.250 nan 0.000 0.463 80 G N -0.488 107.934 108.800 -0.630 0.000 2.217 80 G HA2 -0.326 3.638 3.960 0.007 0.000 0.246 80 G HA3 -0.326 3.638 3.960 0.007 0.000 0.246 80 G C -0.111 174.277 174.900 -0.853 0.000 0.990 80 G CA 0.442 45.203 45.100 -0.565 0.000 0.627 80 G HN 0.617 nan 8.290 nan 0.000 0.522 81 H N 0.985 119.805 119.070 -0.416 0.000 2.640 81 H HA 0.455 5.016 4.556 0.008 0.000 0.220 81 H C 1.320 176.566 175.328 -0.138 0.000 1.852 81 H CA 0.410 56.303 56.048 -0.259 0.000 1.275 81 H CB -0.437 29.217 29.762 -0.179 0.000 1.675 81 H HN 0.781 nan 8.280 nan 0.000 0.523 82 H N -1.211 117.875 119.070 0.026 0.000 2.662 82 H HA 0.182 4.741 4.556 0.006 0.000 0.268 82 H C 0.523 175.867 175.328 0.026 0.000 1.152 82 H CA -0.159 55.902 56.048 0.021 0.000 1.072 82 H CB 0.530 30.306 29.762 0.024 0.000 1.660 82 H HN 0.271 nan 8.280 nan 0.000 0.584 83 E N 2.295 122.635 120.200 0.232 0.000 2.097 83 E HA -0.185 4.169 4.350 0.007 0.000 0.196 83 E C 2.417 179.074 176.600 0.096 0.000 1.000 83 E CA 1.953 58.446 56.400 0.156 0.000 0.804 83 E CB -0.092 29.666 29.700 0.097 0.000 0.740 83 E HN 0.622 nan 8.360 nan 0.000 0.454 84 A N 0.561 123.429 122.820 0.080 0.000 1.930 84 A HA -0.166 4.158 4.320 0.007 0.000 0.217 84 A C 1.901 179.516 177.584 0.051 0.000 1.175 84 A CA 1.507 53.576 52.037 0.053 0.000 0.627 84 A CB -0.320 18.705 19.000 0.041 0.000 0.815 84 A HN 0.122 nan 8.150 nan 0.000 0.443 85 E N -0.725 119.513 120.200 0.064 0.000 2.158 85 E HA -0.023 4.331 4.350 0.007 0.000 0.191 85 E C 1.701 178.323 176.600 0.037 0.000 0.982 85 E CA 0.529 56.961 56.400 0.053 0.000 0.823 85 E CB -0.142 29.594 29.700 0.060 0.000 0.766 85 E HN 0.417 nan 8.360 nan 0.000 0.468 86 L N 0.742 121.974 121.223 0.015 0.000 2.179 86 L HA -0.005 4.339 4.340 0.007 0.000 0.208 86 L C 2.028 178.886 176.870 -0.021 0.000 1.096 86 L CA 1.419 56.231 54.840 -0.047 0.000 0.779 86 L CB -0.314 41.652 42.059 -0.155 0.000 0.922 86 L HN -0.026 nan 8.230 nan 0.000 0.443 87 K N 0.111 120.516 120.400 0.008 0.000 2.020 87 K HA -0.167 4.158 4.320 0.007 0.000 0.212 87 K C -0.632 175.978 176.600 0.017 0.000 1.050 87 K CA 1.991 58.286 56.287 0.013 0.000 0.929 87 K CB -0.953 31.559 32.500 0.020 0.000 0.714 87 K HN 0.232 nan 8.250 nan 0.000 0.443 88 P HA -0.152 nan 4.420 nan 0.000 0.217 88 P C 1.502 178.846 177.300 0.074 0.000 1.151 88 P CA 1.293 64.418 63.100 0.041 0.000 0.828 88 P CB -0.045 31.686 31.700 0.052 0.000 0.788 89 L N -0.432 120.842 121.223 0.084 0.000 2.027 89 L HA -0.130 4.214 4.340 0.007 0.000 0.206 89 L C 2.820 179.765 176.870 0.125 0.000 1.074 89 L CA 1.661 56.577 54.840 0.126 0.000 0.745 89 L CB -1.359 40.721 42.059 0.035 0.000 0.898 89 L HN -0.054 nan 8.230 nan 0.000 0.433 90 A N -0.202 122.646 122.820 0.048 0.000 1.883 90 A HA -0.285 4.039 4.320 0.007 0.000 0.217 90 A C 2.212 179.798 177.584 0.004 0.000 1.186 90 A CA 1.869 53.964 52.037 0.095 0.000 0.624 90 A CB -0.599 18.439 19.000 0.063 0.000 0.822 90 A HN 0.483 nan 8.150 nan 0.000 0.444 91 Q N -0.174 119.607 119.800 -0.031 0.000 2.050 91 Q HA -0.159 4.186 4.340 0.007 0.000 0.202 91 Q C 2.541 178.445 176.000 -0.160 0.000 0.980 91 Q CA 2.121 57.857 55.803 -0.113 0.000 0.840 91 Q CB -0.289 28.410 28.738 -0.066 0.000 0.898 91 Q HN 0.865 nan 8.270 nan 0.000 0.424 92 S N -0.412 115.248 115.700 -0.067 0.000 2.387 92 S HA -0.153 4.321 4.470 0.007 0.000 0.226 92 S C 1.544 175.973 174.600 -0.285 0.000 1.026 92 S CA 1.093 59.171 58.200 -0.204 0.000 0.972 92 S CB -0.323 62.808 63.200 -0.114 0.000 0.814 92 S HN 0.391 nan 8.310 nan 0.000 0.477 93 H N 1.593 120.615 119.070 -0.080 0.000 2.428 93 H HA 0.414 4.974 4.556 0.007 0.000 0.296 93 H C 2.425 177.636 175.328 -0.196 0.000 1.062 93 H CA 1.173 57.250 56.048 0.049 0.000 1.350 93 H CB -0.447 29.444 29.762 0.215 0.000 1.403 93 H HN 0.580 nan 8.280 nan 0.000 0.533 94 A N -0.133 122.414 122.820 -0.455 0.000 1.874 94 A HA -0.113 4.211 4.320 0.007 0.000 0.214 94 A C 2.331 179.226 177.584 -1.147 0.000 1.189 94 A CA 1.897 53.238 52.037 -1.160 0.000 0.615 94 A CB -0.666 17.326 19.000 -1.681 0.000 0.830 94 A HN 0.533 nan 8.150 nan 0.000 0.443 95 T N -3.673 110.421 114.554 -0.767 0.000 3.014 95 T HA 0.200 4.554 4.350 0.007 0.000 0.250 95 T C 1.489 176.005 174.700 -0.306 0.000 1.060 95 T CA 1.116 62.907 62.100 -0.514 0.000 1.040 95 T CB 0.235 68.927 68.868 -0.292 0.000 0.971 95 T HN 0.453 nan 8.240 nan 0.000 0.497 96 K N -0.335 119.841 120.400 -0.374 0.000 2.362 96 K HA 0.173 4.497 4.320 0.007 0.000 0.203 96 K C 1.943 178.360 176.600 -0.305 0.000 1.198 96 K CA -0.037 56.035 56.287 -0.359 0.000 0.908 96 K CB 0.289 32.485 32.500 -0.507 0.000 1.236 96 K HN 0.207 nan 8.250 nan 0.000 0.487 97 H N 1.741 120.680 119.070 -0.219 0.000 2.544 97 H HA 0.190 4.750 4.556 0.006 0.000 0.269 97 H C -0.201 175.027 175.328 -0.165 0.000 0.970 97 H CA 0.633 56.543 56.048 -0.231 0.000 1.219 97 H CB 0.412 29.954 29.762 -0.368 0.000 1.421 97 H HN 0.121 nan 8.280 nan 0.000 0.555 98 K N 0.633 120.983 120.400 -0.085 0.000 3.244 98 K HA -0.134 4.190 4.320 0.007 0.000 0.270 98 K C -0.670 175.916 176.600 -0.023 0.000 1.016 98 K CA 0.265 56.510 56.287 -0.069 0.000 0.754 98 K CB -1.761 30.730 32.500 -0.015 0.000 1.326 98 K HN 0.198 nan 8.250 nan 0.000 0.465 99 I N 1.720 122.304 120.570 0.023 0.000 2.304 99 I HA 0.209 4.383 4.170 0.007 0.000 0.291 99 I C -1.695 174.431 176.117 0.015 0.000 1.018 99 I CA -2.768 58.562 61.300 0.050 0.000 1.260 99 I CB 0.397 38.543 38.000 0.244 0.000 1.390 99 I HN -0.044 nan 8.210 nan 0.000 0.475 100 P HA 0.197 nan 4.420 nan 0.000 0.272 100 P C 1.250 178.413 177.300 -0.229 0.000 1.223 100 P CA -0.416 62.546 63.100 -0.230 0.000 0.784 100 P CB 1.188 32.604 31.700 -0.473 0.000 0.923 101 I N 1.039 121.474 120.570 -0.224 0.000 2.361 101 I HA -0.199 3.975 4.170 0.007 0.000 0.251 101 I C 2.013 177.984 176.117 -0.242 0.000 1.133 101 I CA 1.625 62.730 61.300 -0.324 0.000 1.413 101 I CB -1.127 36.656 38.000 -0.362 0.000 1.073 101 I HN 0.458 nan 8.210 nan 0.000 0.424 102 K N 0.928 121.171 120.400 -0.262 0.000 2.113 102 K HA -0.226 4.098 4.320 0.007 0.000 0.208 102 K C 2.006 178.303 176.600 -0.504 0.000 1.047 102 K CA 1.634 57.703 56.287 -0.364 0.000 0.928 102 K CB -0.325 31.970 32.500 -0.341 0.000 0.716 102 K HN 0.182 nan 8.250 nan 0.000 0.446 103 Y N 0.345 120.368 120.300 -0.462 0.000 2.373 103 Y HA -0.019 4.534 4.550 0.005 0.000 0.293 103 Y C 1.817 177.658 175.900 -0.098 0.000 1.129 103 Y CA 0.519 58.439 58.100 -0.300 0.000 1.226 103 Y CB -0.456 38.010 38.460 0.010 0.000 1.000 103 Y HN 0.013 nan 8.280 nan 0.000 0.549 104 L N -0.394 120.865 121.223 0.060 0.000 2.156 104 L HA -0.150 4.194 4.340 0.007 0.000 0.208 104 L C 2.407 179.326 176.870 0.082 0.000 1.095 104 L CA 1.279 56.177 54.840 0.096 0.000 0.770 104 L CB -0.417 41.658 42.059 0.027 0.000 0.914 104 L HN 0.180 nan 8.230 nan 0.000 0.439 105 E N 0.523 120.710 120.200 -0.022 0.000 2.051 105 E HA -0.222 4.132 4.350 0.007 0.000 0.192 105 E C 2.234 178.926 176.600 0.155 0.000 0.991 105 E CA 1.355 57.770 56.400 0.025 0.000 0.799 105 E CB 0.006 29.672 29.700 -0.056 0.000 0.748 105 E HN 0.273 nan 8.360 nan 0.000 0.449 106 F N 1.124 121.083 119.950 0.015 0.000 2.095 106 F HA -0.190 4.338 4.527 0.003 0.000 0.298 106 F C 2.463 178.292 175.800 0.050 0.000 1.104 106 F CA 0.858 58.828 58.000 -0.051 0.000 1.232 106 F CB -0.976 37.843 39.000 -0.302 0.000 0.987 106 F HN 0.132 nan 8.300 nan 0.000 0.475 107 I N -0.811 119.922 120.570 0.271 0.000 2.493 107 I HA -0.275 3.899 4.170 0.007 0.000 0.254 107 I C 2.241 178.455 176.117 0.162 0.000 1.160 107 I CA 0.903 62.319 61.300 0.194 0.000 1.445 107 I CB -0.210 37.900 38.000 0.184 0.000 1.086 107 I HN 0.021 nan 8.210 nan 0.000 0.433 108 S N 0.455 116.255 115.700 0.166 0.000 2.368 108 S HA -0.222 4.252 4.470 0.007 0.000 0.225 108 S C 1.737 176.435 174.600 0.164 0.000 1.030 108 S CA 1.441 59.729 58.200 0.146 0.000 0.999 108 S CB -0.244 63.041 63.200 0.143 0.000 0.844 108 S HN 0.522 nan 8.310 nan 0.000 0.459 109 E N 1.092 121.405 120.200 0.188 0.000 2.077 109 E HA -0.082 4.272 4.350 0.007 0.000 0.193 109 E C 2.309 179.027 176.600 0.197 0.000 0.989 109 E CA 0.975 57.494 56.400 0.198 0.000 0.800 109 E CB -0.223 29.607 29.700 0.216 0.000 0.746 109 E HN 0.512 nan 8.360 nan 0.000 0.452 110 A N 0.834 123.756 122.820 0.169 0.000 1.969 110 A HA -0.142 4.182 4.320 0.007 0.000 0.218 110 A C 2.104 179.774 177.584 0.143 0.000 1.169 110 A CA 0.902 53.019 52.037 0.134 0.000 0.635 110 A CB -0.445 18.601 19.000 0.076 0.000 0.810 110 A HN 0.136 nan 8.150 nan 0.000 0.445 111 I N 0.013 120.662 120.570 0.132 0.000 2.252 111 I HA -0.212 3.963 4.170 0.007 0.000 0.245 111 I C 2.083 178.271 176.117 0.118 0.000 1.102 111 I CA 0.811 62.176 61.300 0.109 0.000 1.385 111 I CB -0.195 37.872 38.000 0.111 0.000 1.064 111 I HN 0.238 nan 8.210 nan 0.000 0.414 112 I N 0.184 120.865 120.570 0.186 0.000 2.286 112 I HA -0.308 3.866 4.170 0.007 0.000 0.248 112 I C 2.568 178.858 176.117 0.290 0.000 1.115 112 I CA 1.833 63.293 61.300 0.267 0.000 1.392 112 I CB -1.599 36.596 38.000 0.325 0.000 1.065 112 I HN 0.343 nan 8.210 nan 0.000 0.418 113 H N 0.944 120.123 119.070 0.182 0.000 2.321 113 H HA -0.105 4.454 4.556 0.005 0.000 0.300 113 H C 2.239 177.635 175.328 0.112 0.000 1.087 113 H CA 1.988 58.132 56.048 0.160 0.000 1.319 113 H CB 0.048 29.862 29.762 0.087 0.000 1.379 113 H HN 0.005 nan 8.280 nan 0.000 0.501 114 V N 0.493 120.499 119.914 0.152 0.000 2.427 114 V HA -0.230 3.894 4.120 0.007 0.000 0.248 114 V C 2.596 178.664 176.094 -0.043 0.000 1.051 114 V CA 1.696 64.022 62.300 0.043 0.000 1.048 114 V CB -0.557 31.285 31.823 0.033 0.000 0.666 114 V HN 0.403 nan 8.190 nan 0.000 0.456 115 L N -0.876 120.301 121.223 -0.078 0.000 2.046 115 L HA -0.226 4.118 4.340 0.007 0.000 0.208 115 L C 2.495 179.258 176.870 -0.178 0.000 1.077 115 L CA 1.939 56.642 54.840 -0.228 0.000 0.747 115 L CB -0.747 40.822 42.059 -0.817 0.000 0.896 115 L HN 0.393 nan 8.230 nan 0.000 0.432 116 H N -0.711 118.352 119.070 -0.011 0.000 2.353 116 H HA -0.154 4.406 4.556 0.006 0.000 0.300 116 H C 2.547 177.834 175.328 -0.068 0.000 1.090 116 H CA 1.717 57.804 56.048 0.064 0.000 1.327 116 H CB 0.106 29.891 29.762 0.038 0.000 1.383 116 H HN 0.398 nan 8.280 nan 0.000 0.508 117 S N 0.365 116.028 115.700 -0.061 0.000 2.383 117 S HA -0.099 4.375 4.470 0.007 0.000 0.227 117 S C 1.940 176.453 174.600 -0.145 0.000 1.026 117 S CA 0.807 58.940 58.200 -0.111 0.000 0.981 117 S CB 0.024 63.150 63.200 -0.122 0.000 0.818 117 S HN 0.357 nan 8.310 nan 0.000 0.472 118 R N 0.243 120.598 120.500 -0.243 0.000 2.173 118 R HA 0.152 4.496 4.340 0.007 0.000 0.208 118 R C 0.286 176.220 176.300 -0.609 0.000 1.035 118 R CA 0.742 56.545 56.100 -0.494 0.000 1.004 118 R CB 0.023 29.870 30.300 -0.754 0.000 0.917 118 R HN 0.550 nan 8.270 nan 0.000 0.462 119 H N 0.474 119.514 119.070 -0.051 0.000 2.471 119 H HA 0.247 4.807 4.556 0.006 0.000 0.234 119 H C -2.406 172.950 175.328 0.046 0.000 1.388 119 H CA -2.147 53.892 56.048 -0.016 0.000 1.198 119 H CB 0.700 30.434 29.762 -0.048 0.000 1.714 119 H HN 0.057 nan 8.280 nan 0.000 0.536 120 P HA 0.054 nan 4.420 nan 0.000 0.267 120 P C 1.180 178.556 177.300 0.126 0.000 1.205 120 P CA 0.904 64.079 63.100 0.125 0.000 0.765 120 P CB 0.990 32.725 31.700 0.059 0.000 0.828 121 G N 2.712 111.601 108.800 0.149 0.000 2.168 121 G HA2 -0.259 3.706 3.960 0.007 0.000 0.263 121 G HA3 -0.259 3.706 3.960 0.007 0.000 0.263 121 G C 0.440 175.411 174.900 0.119 0.000 0.977 121 G CA 0.540 45.707 45.100 0.112 0.000 0.659 121 G HN 0.584 nan 8.290 nan 0.000 0.533 122 D N -1.479 119.019 120.400 0.164 0.000 2.556 122 D HA 0.302 4.946 4.640 0.007 0.000 0.237 122 D C -0.335 176.092 176.300 0.212 0.000 1.296 122 D CA -0.472 53.622 54.000 0.157 0.000 0.807 122 D CB 0.072 40.962 40.800 0.149 0.000 1.084 122 D HN 0.124 nan 8.370 nan 0.000 0.510 123 F N 1.151 121.106 119.950 0.008 0.000 2.443 123 F HA 0.636 5.168 4.527 0.009 0.000 0.369 123 F C 0.482 176.269 175.800 -0.022 0.000 1.090 123 F CA -1.193 56.763 58.000 -0.072 0.000 1.129 123 F CB 0.484 39.328 39.000 -0.261 0.000 1.367 123 F HN -0.104 nan 8.300 nan 0.000 0.465 124 G N 2.336 111.104 108.800 -0.053 0.000 2.636 124 G HA2 0.371 4.335 3.960 0.007 0.000 0.246 124 G HA3 0.371 4.335 3.960 0.007 0.000 0.246 124 G C 0.833 175.582 174.900 -0.250 0.000 1.216 124 G CA -0.040 44.992 45.100 -0.114 0.000 0.854 124 G HN 0.875 nan 8.290 nan 0.000 0.572 125 A N 0.529 123.258 122.820 -0.151 0.000 1.972 125 A HA -0.098 4.226 4.320 0.007 0.000 0.219 125 A C 2.054 179.541 177.584 -0.162 0.000 1.169 125 A CA 2.251 54.196 52.037 -0.153 0.000 0.635 125 A CB -0.412 18.537 19.000 -0.085 0.000 0.810 125 A HN 0.701 nan 8.150 nan 0.000 0.446 126 D N 0.484 120.806 120.400 -0.130 0.000 2.117 126 D HA -0.003 4.641 4.640 0.007 0.000 0.198 126 D C 1.835 178.062 176.300 -0.122 0.000 0.982 126 D CA 1.470 55.405 54.000 -0.107 0.000 0.828 126 D CB -0.886 39.864 40.800 -0.082 0.000 0.967 126 D HN 0.372 nan 8.370 nan 0.000 0.464 127 A N 0.355 123.087 122.820 -0.145 0.000 1.930 127 A HA -0.219 4.105 4.320 0.007 0.000 0.217 127 A C 2.272 179.761 177.584 -0.158 0.000 1.175 127 A CA 1.745 53.733 52.037 -0.083 0.000 0.627 127 A CB -0.870 18.150 19.000 0.034 0.000 0.815 127 A HN 0.336 nan 8.150 nan 0.000 0.443 128 Q N -0.556 118.944 119.800 -0.501 0.000 2.084 128 Q HA -0.109 4.235 4.340 0.007 0.000 0.202 128 Q C 2.057 177.981 176.000 -0.127 0.000 0.978 128 Q CA 1.539 57.072 55.803 -0.449 0.000 0.844 128 Q CB -0.508 27.904 28.738 -0.545 0.000 0.898 128 Q HN 0.581 nan 8.270 nan 0.000 0.426 129 G N 0.312 109.037 108.800 -0.125 0.000 2.440 129 G HA2 -0.276 3.688 3.960 0.007 0.000 0.218 129 G HA3 -0.276 3.688 3.960 0.007 0.000 0.218 129 G C 1.422 176.279 174.900 -0.072 0.000 1.154 129 G CA 0.950 46.003 45.100 -0.077 0.000 0.767 129 G HN 0.498 nan 8.290 nan 0.000 0.552 130 A N 0.075 122.848 122.820 -0.079 0.000 1.897 130 A HA 0.096 4.420 4.320 0.007 0.000 0.215 130 A C 2.309 179.843 177.584 -0.083 0.000 1.181 130 A CA 2.154 54.124 52.037 -0.110 0.000 0.620 130 A CB -0.364 18.577 19.000 -0.098 0.000 0.821 130 A HN 0.372 nan 8.150 nan 0.000 0.443 131 M N 0.520 120.134 119.600 0.024 0.000 2.117 131 M HA -0.134 4.350 4.480 0.007 0.000 0.262 131 M C 1.620 177.954 176.300 0.056 0.000 1.065 131 M CA 2.078 57.432 55.300 0.090 0.000 1.114 131 M CB -1.020 31.732 32.600 0.254 0.000 1.361 131 M HN 0.476 nan 8.290 nan 0.000 0.408 132 N N -0.195 118.537 118.700 0.052 0.000 2.069 132 N HA -0.164 4.580 4.740 0.007 0.000 0.191 132 N C 1.533 177.046 175.510 0.005 0.000 1.031 132 N CA 1.734 54.810 53.050 0.045 0.000 0.852 132 N CB -0.052 38.458 38.487 0.037 0.000 1.018 132 N HN 0.408 nan 8.380 nan 0.000 0.423 133 K N -0.277 120.093 120.400 -0.050 0.000 2.063 133 K HA -0.085 4.239 4.320 0.007 0.000 0.208 133 K C 1.980 178.522 176.600 -0.097 0.000 1.048 133 K CA 1.276 57.509 56.287 -0.089 0.000 0.928 133 K CB -0.189 32.213 32.500 -0.164 0.000 0.713 133 K HN 0.235 nan 8.250 nan 0.000 0.442 134 A N 1.158 123.894 122.820 -0.139 0.000 1.930 134 A HA -0.097 4.227 4.320 0.007 0.000 0.217 134 A C 2.050 179.672 177.584 0.064 0.000 1.175 134 A CA 1.149 53.127 52.037 -0.098 0.000 0.627 134 A CB -0.495 18.430 19.000 -0.125 0.000 0.815 134 A HN 0.158 nan 8.150 nan 0.000 0.443 135 L N -0.833 120.425 121.223 0.058 0.000 2.217 135 L HA -0.134 4.210 4.340 0.007 0.000 0.211 135 L C 2.406 179.373 176.870 0.163 0.000 1.107 135 L CA 1.155 56.061 54.840 0.110 0.000 0.783 135 L CB -0.526 41.584 42.059 0.084 0.000 0.919 135 L HN 0.461 nan 8.230 nan 0.000 0.442 136 E N 0.192 120.449 120.200 0.096 0.000 2.106 136 E HA -0.233 4.121 4.350 0.007 0.000 0.192 136 E C 2.079 178.730 176.600 0.085 0.000 0.984 136 E CA 0.868 57.312 56.400 0.075 0.000 0.806 136 E CB -0.085 29.636 29.700 0.035 0.000 0.750 136 E HN 0.238 nan 8.360 nan 0.000 0.458 137 L N 0.605 121.894 121.223 0.109 0.000 2.017 137 L HA -0.149 4.195 4.340 0.007 0.000 0.208 137 L C 2.095 179.085 176.870 0.200 0.000 1.073 137 L CA 1.520 56.450 54.840 0.150 0.000 0.745 137 L CB -0.550 41.623 42.059 0.191 0.000 0.894 137 L HN 0.081 nan 8.230 nan 0.000 0.432 138 F N 0.608 120.598 119.950 0.067 0.000 2.065 138 F HA -0.286 4.244 4.527 0.005 0.000 0.298 138 F C 2.566 178.323 175.800 -0.071 0.000 1.112 138 F CA 2.025 60.002 58.000 -0.038 0.000 1.212 138 F CB -0.352 38.618 39.000 -0.051 0.000 0.975 138 F HN 0.037 nan 8.300 nan 0.000 0.476 139 R N 0.339 120.815 120.500 -0.039 0.000 2.081 139 R HA -0.183 4.161 4.340 0.007 0.000 0.235 139 R C 2.432 178.611 176.300 -0.203 0.000 1.131 139 R CA 1.513 57.496 56.100 -0.194 0.000 0.960 139 R CB -0.713 29.556 30.300 -0.051 0.000 0.856 139 R HN 0.291 nan 8.270 nan 0.000 0.436 140 K N 1.252 121.599 120.400 -0.089 0.000 2.063 140 K HA -0.191 4.133 4.320 0.007 0.000 0.208 140 K C 1.137 177.689 176.600 -0.081 0.000 1.048 140 K CA 1.910 58.157 56.287 -0.066 0.000 0.928 140 K CB -0.078 32.416 32.500 -0.010 0.000 0.713 140 K HN 0.049 nan 8.250 nan 0.000 0.442 141 D N 0.778 121.131 120.400 -0.078 0.000 2.149 141 D HA -0.060 4.584 4.640 0.007 0.000 0.201 141 D C 2.025 178.239 176.300 -0.144 0.000 0.972 141 D CA 0.589 54.555 54.000 -0.056 0.000 0.835 141 D CB -0.014 40.820 40.800 0.057 0.000 0.966 141 D HN 0.219 nan 8.370 nan 0.000 0.476 142 I N 1.092 121.479 120.570 -0.306 0.000 2.252 142 I HA -0.208 3.966 4.170 0.007 0.000 0.245 142 I C 2.362 178.357 176.117 -0.203 0.000 1.102 142 I CA 0.744 61.859 61.300 -0.308 0.000 1.385 142 I CB -0.629 37.035 38.000 -0.560 0.000 1.064 142 I HN -0.087 nan 8.210 nan 0.000 0.414 143 A N 1.018 123.683 122.820 -0.259 0.000 1.940 143 A HA -0.174 4.150 4.320 0.007 0.000 0.219 143 A C 2.572 180.142 177.584 -0.024 0.000 1.176 143 A CA 1.928 53.854 52.037 -0.186 0.000 0.631 143 A CB -0.670 18.230 19.000 -0.166 0.000 0.814 143 A HN 0.445 nan 8.150 nan 0.000 0.446 144 A N 0.056 122.862 122.820 -0.023 0.000 1.933 144 A HA -0.155 4.170 4.320 0.007 0.000 0.218 144 A C 2.033 179.649 177.584 0.053 0.000 1.175 144 A CA 1.844 53.890 52.037 0.015 0.000 0.628 144 A CB -0.293 18.712 19.000 0.008 0.000 0.814 144 A HN 0.435 nan 8.150 nan 0.000 0.444 145 K N -1.119 119.321 120.400 0.066 0.000 2.167 145 K HA -0.050 4.274 4.320 0.007 0.000 0.203 145 K C 1.695 178.393 176.600 0.163 0.000 1.052 145 K CA 1.031 57.373 56.287 0.091 0.000 0.956 145 K CB -0.824 31.715 32.500 0.066 0.000 0.735 145 K HN 0.537 nan 8.250 nan 0.000 0.451 146 Y N 2.224 122.512 120.300 -0.019 0.000 2.165 146 Y HA -0.152 4.403 4.550 0.009 0.000 0.286 146 Y C 2.602 178.548 175.900 0.077 0.000 1.155 146 Y CA 1.189 59.309 58.100 0.033 0.000 1.164 146 Y CB -0.402 38.065 38.460 0.011 0.000 0.978 146 Y HN 0.079 nan 8.280 nan 0.000 0.513 147 K N 0.553 121.072 120.400 0.198 0.000 2.057 147 K HA -0.261 4.063 4.320 0.007 0.000 0.207 147 K C 2.162 178.807 176.600 0.075 0.000 1.049 147 K CA 1.679 58.032 56.287 0.110 0.000 0.931 147 K CB -0.189 32.351 32.500 0.066 0.000 0.714 147 K HN 0.429 nan 8.250 nan 0.000 0.440 148 E N 0.671 120.913 120.200 0.070 0.000 2.070 148 E HA -0.230 4.125 4.350 0.007 0.000 0.197 148 E C 1.764 178.393 176.600 0.047 0.000 1.004 148 E CA 1.528 57.956 56.400 0.047 0.000 0.805 148 E CB -0.138 29.587 29.700 0.042 0.000 0.744 148 E HN 0.365 nan 8.360 nan 0.000 0.451 149 L N -0.603 120.669 121.223 0.083 0.000 2.552 149 L HA 0.135 4.479 4.340 0.007 0.000 0.227 149 L C 1.397 178.308 176.870 0.067 0.000 1.146 149 L CA 0.480 55.389 54.840 0.116 0.000 0.858 149 L CB 0.140 42.310 42.059 0.185 0.000 0.969 149 L HN 0.559 nan 8.230 nan 0.000 0.451 150 G N -1.105 107.700 108.800 0.007 0.000 2.132 150 G HA2 -0.325 3.639 3.960 0.007 0.000 0.228 150 G HA3 -0.325 3.639 3.960 0.007 0.000 0.228 150 G C 0.158 174.904 174.900 -0.256 0.000 1.000 150 G CA -0.136 44.882 45.100 -0.137 0.000 0.693 150 G HN 0.379 nan 8.290 nan 0.000 0.515 151 Y N -0.339 119.941 120.300 -0.033 0.000 2.584 151 Y HA 0.426 4.980 4.550 0.006 0.000 0.254 151 Y C 1.474 177.433 175.900 0.098 0.000 1.177 151 Y CA -0.206 57.880 58.100 -0.023 0.000 1.216 151 Y CB 0.689 39.033 38.460 -0.192 0.000 1.172 151 Y HN 0.288 nan 8.280 nan 0.000 0.529 152 Q N 1.627 121.536 119.800 0.182 0.000 2.242 152 Q HA 0.407 4.751 4.340 0.007 0.000 0.284 152 Q C 0.435 176.490 176.000 0.092 0.000 1.130 152 Q CA 1.085 56.976 55.803 0.147 0.000 0.940 152 Q CB -0.162 28.622 28.738 0.076 0.000 1.146 152 Q HN 0.581 nan 8.270 nan 0.000 0.388 153 G N 0.000 108.851 108.800 0.085 0.000 5.446 153 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 153 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 153 G CA 0.000 45.119 45.100 0.031 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925