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 1psh_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIK cTVPSRSWWD FADYGcYcGR GGSGTPVDDL DRccQVHDNc DATA SEQUENCE YNEAEKISGc WPYFKTYSYE cSQGTLTcKG DNNAcAASVc DcDRLAAIcF DATA SEQUENCE AGAPYNDNNY NIDLKARcQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.619 175.510 0.181 0.000 1.280 1 N CA 0.000 53.112 53.050 0.103 0.000 0.885 1 N CB 0.000 38.561 38.487 0.123 0.000 1.341 2 L N -2.216 119.137 121.223 0.216 0.000 2.141 2 L HA 0.235 4.574 4.340 -0.001 0.000 0.209 2 L C 1.574 178.350 176.870 -0.157 0.000 1.094 2 L CA 1.257 56.161 54.840 0.108 0.000 0.763 2 L CB -1.095 40.941 42.059 -0.037 0.000 0.908 2 L HN 0.624 nan 8.230 nan 0.000 0.437 3 Y N 0.437 120.674 120.300 -0.105 0.000 2.242 3 Y HA -0.104 4.446 4.550 -0.001 0.000 0.291 3 Y C 2.768 178.599 175.900 -0.116 0.000 1.137 3 Y CA 1.669 59.659 58.100 -0.185 0.000 1.181 3 Y CB -0.394 37.996 38.460 -0.117 0.000 0.989 3 Y HN 0.331 nan 8.280 nan 0.000 0.527 4 Q N -1.294 118.561 119.800 0.091 0.000 2.119 4 Q HA -0.178 4.161 4.340 -0.001 0.000 0.201 4 Q C 1.979 178.028 176.000 0.081 0.000 0.972 4 Q CA 1.311 57.142 55.803 0.047 0.000 0.847 4 Q CB -0.364 28.271 28.738 -0.170 0.000 0.903 4 Q HN 0.449 nan 8.270 nan 0.000 0.433 5 F N 2.249 122.194 119.950 -0.009 0.000 2.102 5 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 5 F C 2.172 177.954 175.800 -0.030 0.000 1.105 5 F CA 1.498 59.515 58.000 0.028 0.000 1.239 5 F CB -0.334 38.764 39.000 0.164 0.000 0.991 5 F HN -0.130 nan 8.300 nan 0.000 0.474 6 K N 0.232 120.473 120.400 -0.265 0.000 2.044 6 K HA -0.244 4.076 4.320 -0.001 0.000 0.210 6 K C 1.895 178.408 176.600 -0.145 0.000 1.049 6 K CA 1.920 57.952 56.287 -0.424 0.000 0.927 6 K CB -0.327 31.651 32.500 -0.870 0.000 0.713 6 K HN 0.267 nan 8.250 nan 0.000 0.443 7 N N 0.327 118.998 118.700 -0.047 0.000 2.331 7 N HA -0.097 4.642 4.740 -0.001 0.000 0.180 7 N C 1.783 177.340 175.510 0.078 0.000 1.019 7 N CA 1.134 54.219 53.050 0.058 0.000 0.881 7 N CB -0.055 38.529 38.487 0.163 0.000 0.972 7 N HN 0.344 nan 8.380 nan 0.000 0.435 8 M N 0.414 120.024 119.600 0.018 0.000 2.132 8 M HA -0.046 4.433 4.480 -0.001 0.000 0.263 8 M C 1.934 178.219 176.300 -0.025 0.000 1.065 8 M CA 1.188 56.490 55.300 0.003 0.000 1.122 8 M CB -0.235 32.340 32.600 -0.040 0.000 1.365 8 M HN 0.039 nan 8.290 nan 0.000 0.411 9 I N -0.197 120.315 120.570 -0.097 0.000 2.454 9 I HA -0.256 3.913 4.170 -0.001 0.000 0.254 9 I C 2.355 178.474 176.117 0.003 0.000 1.156 9 I CA 0.911 62.145 61.300 -0.111 0.000 1.433 9 I CB -0.384 37.502 38.000 -0.189 0.000 1.082 9 I HN 0.181 nan 8.210 nan 0.000 0.432 10 K N 0.603 121.020 120.400 0.029 0.000 2.155 10 K HA -0.120 4.199 4.320 -0.001 0.000 0.203 10 K C 2.155 178.790 176.600 0.059 0.000 1.052 10 K CA 1.032 57.353 56.287 0.057 0.000 0.948 10 K CB -0.724 31.811 32.500 0.057 0.000 0.728 10 K HN 0.351 nan 8.250 nan 0.000 0.448 11 c N -0.352 118.288 118.600 0.066 0.000 2.446 11 c HA -0.046 4.524 4.570 -0.001 0.000 0.277 11 c C 2.497 176.617 174.090 0.050 0.000 1.275 11 c CA 1.619 57.991 56.329 0.071 0.000 1.727 11 c CB -0.861 41.712 42.510 0.106 0.000 2.010 11 c HN 0.527 nan 8.230 nan 0.000 0.486 12 T N -0.814 113.761 114.554 0.035 0.000 3.010 12 T HA 0.128 4.478 4.350 -0.001 0.000 0.252 12 T C 0.561 175.289 174.700 0.046 0.000 1.047 12 T CA 1.146 63.262 62.100 0.027 0.000 1.140 12 T CB 0.157 69.019 68.868 -0.009 0.000 0.885 12 T HN 0.275 nan 8.240 nan 0.000 0.464 13 V N 3.763 123.716 119.914 0.065 0.000 2.405 13 V HA 0.240 4.359 4.120 -0.001 0.000 0.253 13 V C -1.785 174.366 176.094 0.096 0.000 0.963 13 V CA -1.179 61.184 62.300 0.104 0.000 1.003 13 V CB 1.262 33.205 31.823 0.199 0.000 1.251 13 V HN 0.213 nan 8.190 nan 0.000 0.520 14 P HA -0.137 nan 4.420 nan 0.000 0.219 14 P C 1.457 178.784 177.300 0.045 0.000 1.146 14 P CA 1.485 64.618 63.100 0.055 0.000 0.808 14 P CB 0.261 31.987 31.700 0.043 0.000 0.779 15 S N -1.949 113.771 115.700 0.033 0.000 2.607 15 S HA 0.077 4.546 4.470 -0.001 0.000 0.224 15 S C 1.079 175.661 174.600 -0.029 0.000 0.969 15 S CA -0.177 58.025 58.200 0.002 0.000 0.927 15 S CB -0.323 62.871 63.200 -0.010 0.000 0.772 15 S HN 0.097 nan 8.310 nan 0.000 0.533 16 R N 1.239 121.739 120.500 -0.001 0.000 2.873 16 R HA 0.584 4.923 4.340 -0.001 0.000 0.264 16 R C -0.335 175.968 176.300 0.005 0.000 1.026 16 R CA -0.367 55.682 56.100 -0.084 0.000 1.002 16 R CB 1.617 31.810 30.300 -0.178 0.000 1.174 16 R HN 0.375 nan 8.270 nan 0.000 0.488 17 S N -0.085 115.583 115.700 -0.053 0.000 2.654 17 S HA 0.103 4.572 4.470 -0.001 0.000 0.283 17 S C 1.072 175.726 174.600 0.089 0.000 1.180 17 S CA -0.975 57.262 58.200 0.061 0.000 1.021 17 S CB 1.103 64.372 63.200 0.114 0.000 1.018 17 S HN 0.885 nan 8.310 nan 0.000 0.532 18 W N 1.563 122.796 121.300 -0.112 0.000 2.305 18 W HA -0.224 4.436 4.660 -0.000 0.000 0.308 18 W C 0.714 177.117 176.519 -0.193 0.000 1.226 18 W CA 1.498 58.704 57.345 -0.232 0.000 1.253 18 W CB -0.459 28.645 29.460 -0.594 0.000 1.146 18 W HN 0.885 nan 8.180 nan 0.000 0.507 19 W N 0.948 122.216 121.300 -0.052 0.000 2.595 19 W HA -0.123 4.537 4.660 -0.002 0.000 0.257 19 W C 2.028 178.470 176.519 -0.129 0.000 1.267 19 W CA 0.615 57.888 57.345 -0.121 0.000 1.300 19 W CB -0.614 28.869 29.460 0.039 0.000 1.120 19 W HN -0.184 nan 8.180 nan 0.000 0.618 20 D N -0.278 120.030 120.400 -0.153 0.000 2.178 20 D HA -0.124 4.515 4.640 -0.001 0.000 0.202 20 D C 1.640 177.791 176.300 -0.247 0.000 0.974 20 D CA 1.276 55.022 54.000 -0.424 0.000 0.841 20 D CB -0.568 39.725 40.800 -0.845 0.000 0.953 20 D HN 0.160 nan 8.370 nan 0.000 0.478 21 F N 0.946 120.812 119.950 -0.140 0.000 2.387 21 F HA 0.235 4.761 4.527 -0.000 0.000 0.294 21 F C 2.411 178.062 175.800 -0.248 0.000 1.093 21 F CA 0.216 58.046 58.000 -0.284 0.000 1.420 21 F CB -0.660 38.002 39.000 -0.563 0.000 1.086 21 F HN -0.133 nan 8.300 nan 0.000 0.531 22 A N -0.794 121.885 122.820 -0.234 0.000 2.139 22 A HA -0.239 4.081 4.320 -0.001 0.000 0.221 22 A C 0.901 178.508 177.584 0.038 0.000 1.159 22 A CA 2.273 54.170 52.037 -0.233 0.000 0.662 22 A CB -0.722 18.113 19.000 -0.275 0.000 0.796 22 A HN 0.383 nan 8.150 nan 0.000 0.463 23 D N -3.108 117.383 120.400 0.152 0.000 2.760 23 D HA 0.266 4.905 4.640 -0.001 0.000 0.314 23 D C -0.920 175.343 176.300 -0.061 0.000 1.464 23 D CA -0.363 53.632 54.000 -0.008 0.000 0.797 23 D CB 0.127 40.817 40.800 -0.183 0.000 1.149 23 D HN 0.330 nan 8.370 nan 0.000 0.455 24 Y N 0.635 120.924 120.300 -0.020 0.000 2.342 24 Y HA 0.512 5.061 4.550 -0.001 0.000 0.334 24 Y C 1.084 176.948 175.900 -0.060 0.000 1.067 24 Y CA 0.705 58.788 58.100 -0.029 0.000 1.128 24 Y CB 0.889 39.336 38.460 -0.021 0.000 1.200 24 Y HN 0.200 nan 8.280 nan 0.000 0.464 25 G N 2.885 111.492 108.800 -0.321 0.000 2.601 25 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.261 25 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.261 25 G C 0.703 175.551 174.900 -0.086 0.000 1.289 25 G CA -0.121 44.876 45.100 -0.172 0.000 0.920 25 G HN 0.907 nan 8.290 nan 0.000 0.571 26 c N -1.213 117.357 118.600 -0.049 0.000 2.563 26 c HA 0.354 4.923 4.570 -0.001 0.000 0.268 26 c C 2.004 175.870 174.090 -0.374 0.000 1.365 26 c CA 1.474 57.678 56.329 -0.209 0.000 1.754 26 c CB -1.182 41.184 42.510 -0.241 0.000 1.932 26 c HN 0.499 nan 8.230 nan 0.000 0.536 27 Y N -2.391 117.944 120.300 0.060 0.000 2.512 27 Y HA 0.124 4.673 4.550 -0.001 0.000 0.268 27 Y C 2.386 178.352 175.900 0.110 0.000 1.102 27 Y CA 0.096 58.245 58.100 0.082 0.000 1.261 27 Y CB -0.549 37.965 38.460 0.089 0.000 1.250 27 Y HN 0.170 nan 8.280 nan 0.000 0.506 28 c N 0.431 119.188 118.600 0.261 0.000 2.419 28 c HA 0.069 4.639 4.570 -0.001 0.000 0.281 28 c C 2.003 176.187 174.090 0.156 0.000 1.336 28 c CA 0.990 57.443 56.329 0.207 0.000 1.770 28 c CB -1.495 41.118 42.510 0.172 0.000 1.929 28 c HN 0.572 nan 8.230 nan 0.000 0.509 29 G N -0.405 108.461 108.800 0.110 0.000 2.531 29 G HA2 0.313 4.272 3.960 -0.001 0.000 0.253 29 G HA3 0.313 4.272 3.960 -0.001 0.000 0.253 29 G C -0.206 174.771 174.900 0.128 0.000 1.439 29 G CA -0.551 44.606 45.100 0.094 0.000 1.056 29 G HN 0.270 nan 8.290 nan 0.000 0.555 30 R N 0.332 120.898 120.500 0.110 0.000 2.538 30 R HA 0.273 4.612 4.340 -0.001 0.000 0.282 30 R C 1.194 177.547 176.300 0.089 0.000 1.009 30 R CA 1.223 57.398 56.100 0.125 0.000 1.063 30 R CB -0.263 30.096 30.300 0.097 0.000 0.945 30 R HN 1.097 nan 8.270 nan 0.000 0.414 31 G N 1.524 110.395 108.800 0.118 0.000 2.575 31 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.267 31 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.267 31 G C -0.030 174.911 174.900 0.067 0.000 1.264 31 G CA -0.320 44.831 45.100 0.086 0.000 0.935 31 G HN 1.059 nan 8.290 nan 0.000 0.568 32 G N -2.392 106.375 108.800 -0.054 0.000 2.378 32 G HA2 0.730 4.690 3.960 -0.001 0.000 0.302 32 G HA3 0.730 4.690 3.960 -0.001 0.000 0.302 32 G C -0.657 174.003 174.900 -0.400 0.000 1.669 32 G CA 0.839 45.678 45.100 -0.434 0.000 0.920 32 G HN 2.621 nan 8.290 nan 0.000 0.697 33 S N -0.320 114.987 115.700 -0.654 0.000 2.565 33 S HA 1.041 5.510 4.470 -0.001 0.000 0.269 33 S C 0.357 174.831 174.600 -0.210 0.000 1.153 33 S CA 0.268 58.328 58.200 -0.233 0.000 0.835 33 S CB 1.595 64.725 63.200 -0.116 0.000 1.122 33 S HN 2.966 nan 8.310 nan 0.000 0.462 34 G N 0.678 109.496 108.800 0.030 0.000 2.582 34 G HA2 0.083 4.042 3.960 -0.001 0.000 0.222 34 G HA3 0.083 4.042 3.960 -0.001 0.000 0.222 34 G C -0.530 174.484 174.900 0.189 0.000 1.311 34 G CA -0.400 44.735 45.100 0.058 0.000 0.915 34 G HN 1.297 nan 8.290 nan 0.000 0.528 35 T N 3.552 118.186 114.554 0.132 0.000 2.771 35 T HA 0.570 4.920 4.350 -0.001 0.000 0.291 35 T C -2.125 172.691 174.700 0.193 0.000 0.954 35 T CA -0.331 61.853 62.100 0.140 0.000 1.045 35 T CB 1.337 70.247 68.868 0.069 0.000 0.917 35 T HN 0.517 nan 8.240 nan 0.000 0.484 36 P HA -0.031 nan 4.420 nan 0.000 0.260 36 P C 1.199 178.577 177.300 0.129 0.000 1.172 36 P CA -0.086 63.148 63.100 0.225 0.000 0.760 36 P CB 0.317 32.077 31.700 0.100 0.000 0.773 37 V N 0.104 120.083 119.914 0.108 0.000 2.809 37 V HA -0.048 4.071 4.120 -0.001 0.000 0.256 37 V C 0.587 176.712 176.094 0.053 0.000 1.080 37 V CA 1.827 64.154 62.300 0.045 0.000 1.102 37 V CB -1.145 30.666 31.823 -0.020 0.000 0.705 37 V HN 0.637 nan 8.190 nan 0.000 0.475 38 D N -2.788 117.665 120.400 0.089 0.000 2.992 38 D HA 0.129 4.769 4.640 -0.001 0.000 0.349 38 D C 0.180 176.530 176.300 0.084 0.000 1.393 38 D CA -0.013 54.034 54.000 0.079 0.000 0.887 38 D CB -0.155 40.697 40.800 0.086 0.000 1.447 38 D HN -0.103 nan 8.370 nan 0.000 0.524 39 D N -0.623 119.818 120.400 0.067 0.000 2.178 39 D HA -0.048 4.591 4.640 -0.001 0.000 0.202 39 D C 1.854 178.190 176.300 0.061 0.000 0.974 39 D CA 0.698 54.732 54.000 0.057 0.000 0.841 39 D CB 0.070 40.899 40.800 0.048 0.000 0.953 39 D HN 0.214 nan 8.370 nan 0.000 0.478 40 L N 1.298 122.545 121.223 0.040 0.000 2.027 40 L HA -0.128 4.211 4.340 -0.001 0.000 0.206 40 L C 1.703 178.583 176.870 0.017 0.000 1.074 40 L CA 1.790 56.601 54.840 -0.048 0.000 0.745 40 L CB -0.684 41.176 42.059 -0.333 0.000 0.898 40 L HN -0.198 nan 8.230 nan 0.000 0.433 41 D N -0.522 119.971 120.400 0.154 0.000 2.133 41 D HA -0.208 4.431 4.640 -0.001 0.000 0.195 41 D C 2.302 178.687 176.300 0.142 0.000 0.997 41 D CA 1.187 55.325 54.000 0.229 0.000 0.840 41 D CB 0.015 40.980 40.800 0.275 0.000 0.947 41 D HN 0.286 nan 8.370 nan 0.000 0.452 42 R N -0.458 120.089 120.500 0.078 0.000 2.127 42 R HA -0.105 4.235 4.340 -0.001 0.000 0.238 42 R C 2.565 178.878 176.300 0.021 0.000 1.134 42 R CA 1.105 57.208 56.100 0.004 0.000 0.975 42 R CB -0.615 29.691 30.300 0.009 0.000 0.865 42 R HN 0.331 nan 8.270 nan 0.000 0.447 43 c N -0.255 118.404 118.600 0.097 0.000 2.413 43 c HA -0.156 4.414 4.570 -0.001 0.000 0.276 43 c C 2.956 177.163 174.090 0.195 0.000 1.248 43 c CA 0.289 56.714 56.329 0.160 0.000 1.742 43 c CB -0.896 41.819 42.510 0.340 0.000 2.017 43 c HN 0.608 nan 8.230 nan 0.000 0.481 44 c N -0.172 118.574 118.600 0.243 0.000 2.429 44 c HA -0.152 4.418 4.570 -0.001 0.000 0.277 44 c C 2.825 176.998 174.090 0.138 0.000 1.262 44 c CA 1.227 57.710 56.329 0.258 0.000 1.733 44 c CB -1.531 41.144 42.510 0.274 0.000 2.010 44 c HN 0.685 nan 8.230 nan 0.000 0.483 45 Q N 0.584 120.342 119.800 -0.070 0.000 2.050 45 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 45 Q C 2.210 178.101 176.000 -0.182 0.000 0.980 45 Q CA 1.900 57.465 55.803 -0.398 0.000 0.840 45 Q CB -0.072 28.165 28.738 -0.835 0.000 0.898 45 Q HN 0.523 nan 8.270 nan 0.000 0.424 46 V N 0.874 120.727 119.914 -0.101 0.000 2.343 46 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 46 V C 2.457 178.526 176.094 -0.042 0.000 1.051 46 V CA 2.184 64.446 62.300 -0.064 0.000 1.036 46 V CB -0.902 30.898 31.823 -0.039 0.000 0.654 46 V HN 0.569 nan 8.190 nan 0.000 0.451 47 H N -0.071 118.924 119.070 -0.125 0.000 2.357 47 H HA -0.167 4.389 4.556 -0.001 0.000 0.301 47 H C 2.092 177.262 175.328 -0.264 0.000 1.082 47 H CA 1.876 57.783 56.048 -0.235 0.000 1.342 47 H CB 0.104 29.723 29.762 -0.238 0.000 1.389 47 H HN 0.406 nan 8.280 nan 0.000 0.511 48 D N 0.269 120.614 120.400 -0.091 0.000 2.117 48 D HA -0.132 4.507 4.640 -0.001 0.000 0.197 48 D C 1.989 178.253 176.300 -0.060 0.000 0.987 48 D CA 0.924 54.887 54.000 -0.060 0.000 0.829 48 D CB -0.484 40.387 40.800 0.118 0.000 0.961 48 D HN 0.396 nan 8.370 nan 0.000 0.460 49 N N -0.402 118.261 118.700 -0.061 0.000 2.069 49 N HA -0.141 4.598 4.740 -0.001 0.000 0.191 49 N C 1.837 177.313 175.510 -0.057 0.000 1.031 49 N CA 0.989 54.010 53.050 -0.049 0.000 0.852 49 N CB -0.330 38.123 38.487 -0.057 0.000 1.018 49 N HN 0.170 nan 8.380 nan 0.000 0.423 50 c N -0.271 118.268 118.600 -0.101 0.000 2.429 50 c HA -0.123 4.446 4.570 -0.001 0.000 0.277 50 c C 2.238 176.320 174.090 -0.014 0.000 1.262 50 c CA 0.559 56.836 56.329 -0.087 0.000 1.733 50 c CB -1.477 40.949 42.510 -0.141 0.000 2.010 50 c HN 0.441 nan 8.230 nan 0.000 0.483 51 Y N 1.966 122.095 120.300 -0.285 0.000 2.181 51 Y HA -0.098 4.452 4.550 -0.001 0.000 0.288 51 Y C 2.491 178.287 175.900 -0.173 0.000 1.146 51 Y CA 1.628 59.566 58.100 -0.271 0.000 1.164 51 Y CB -1.097 37.159 38.460 -0.340 0.000 0.982 51 Y HN 0.455 nan 8.280 nan 0.000 0.515 52 N N 0.200 118.918 118.700 0.031 0.000 2.166 52 N HA -0.147 4.593 4.740 -0.001 0.000 0.186 52 N C 1.686 177.185 175.510 -0.018 0.000 1.019 52 N CA 1.221 54.270 53.050 -0.003 0.000 0.856 52 N CB -0.229 38.260 38.487 0.003 0.000 0.993 52 N HN 0.366 nan 8.380 nan 0.000 0.426 53 E N 1.170 121.358 120.200 -0.021 0.000 2.047 53 E HA -0.020 4.329 4.350 -0.001 0.000 0.191 53 E C 1.983 178.559 176.600 -0.040 0.000 0.987 53 E CA 0.809 57.191 56.400 -0.028 0.000 0.799 53 E CB -0.473 29.209 29.700 -0.030 0.000 0.752 53 E HN 0.312 nan 8.360 nan 0.000 0.449 54 A N 1.505 124.295 122.820 -0.050 0.000 1.978 54 A HA -0.224 4.096 4.320 -0.001 0.000 0.220 54 A C 1.935 179.465 177.584 -0.091 0.000 1.170 54 A CA 1.595 53.584 52.037 -0.079 0.000 0.636 54 A CB -0.545 18.389 19.000 -0.110 0.000 0.810 54 A HN 0.235 nan 8.150 nan 0.000 0.448 55 E N -0.341 119.808 120.200 -0.086 0.000 2.409 55 E HA -0.121 4.228 4.350 -0.001 0.000 0.198 55 E C 1.435 178.015 176.600 -0.034 0.000 1.024 55 E CA 0.673 57.036 56.400 -0.061 0.000 0.861 55 E CB -0.084 29.584 29.700 -0.053 0.000 0.788 55 E HN 0.598 nan 8.360 nan 0.000 0.521 56 K N 0.400 120.779 120.400 -0.036 0.000 2.504 56 K HA 0.023 4.343 4.320 -0.001 0.000 0.195 56 K C 0.416 176.994 176.600 -0.038 0.000 1.036 56 K CA 0.334 56.605 56.287 -0.028 0.000 0.984 56 K CB 0.164 32.648 32.500 -0.025 0.000 0.788 56 K HN 0.115 nan 8.250 nan 0.000 0.488 57 I N 1.778 122.314 120.570 -0.058 0.000 2.371 57 I HA -0.006 4.163 4.170 -0.001 0.000 0.290 57 I C 0.075 176.139 176.117 -0.090 0.000 1.028 57 I CA -0.341 60.916 61.300 -0.073 0.000 1.345 57 I CB 1.455 39.402 38.000 -0.088 0.000 1.407 57 I HN -0.057 nan 8.210 nan 0.000 0.501 58 S N 4.672 120.325 115.700 -0.079 0.000 2.546 58 S HA 0.177 4.647 4.470 -0.001 0.000 0.290 58 S C 1.183 175.672 174.600 -0.186 0.000 1.290 58 S CA 0.458 58.610 58.200 -0.081 0.000 1.069 58 S CB 0.677 63.844 63.200 -0.054 0.000 0.846 58 S HN 1.118 nan 8.310 nan 0.000 0.495 59 G N 1.435 110.085 108.800 -0.252 0.000 2.162 59 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 59 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 59 G C 0.274 174.518 174.900 -1.093 0.000 0.976 59 G CA 0.085 44.751 45.100 -0.724 0.000 0.655 59 G HN 0.877 nan 8.290 nan 0.000 0.533 60 c N 2.547 120.813 118.600 -0.557 0.000 2.256 60 c HA 0.674 5.243 4.570 -0.001 0.000 0.333 60 c C 0.003 173.977 174.090 -0.193 0.000 1.183 60 c CA -1.032 55.073 56.329 -0.374 0.000 1.692 60 c CB -1.063 41.328 42.510 -0.197 0.000 2.274 60 c HN 0.347 nan 8.230 nan 0.000 0.509 61 W N 7.923 129.168 121.300 -0.091 0.000 2.347 61 W HA 0.338 4.997 4.660 -0.001 0.000 0.321 61 W C -1.845 174.501 176.519 -0.287 0.000 0.971 61 W CA -2.622 54.622 57.345 -0.170 0.000 1.508 61 W CB 0.011 29.483 29.460 0.021 0.000 1.299 61 W HN 0.582 nan 8.180 nan 0.000 0.399 62 P HA -0.260 nan 4.420 nan 0.000 0.216 62 P C 1.310 178.440 177.300 -0.283 0.000 1.157 62 P CA 2.251 65.006 63.100 -0.575 0.000 0.880 62 P CB 0.178 31.013 31.700 -1.442 0.000 0.791 63 Y N -2.779 117.336 120.300 -0.308 0.000 2.421 63 Y HA -0.067 4.483 4.550 -0.001 0.000 0.292 63 Y C 1.933 177.874 175.900 0.069 0.000 1.136 63 Y CA 0.564 58.583 58.100 -0.136 0.000 1.255 63 Y CB -1.225 37.081 38.460 -0.257 0.000 0.991 63 Y HN -0.013 nan 8.280 nan 0.000 0.552 64 F N -0.414 119.684 119.950 0.248 0.000 2.678 64 F HA 0.224 4.750 4.527 -0.001 0.000 0.291 64 F C 1.078 176.971 175.800 0.154 0.000 1.123 64 F CA -0.656 57.472 58.000 0.212 0.000 1.395 64 F CB -0.394 38.765 39.000 0.265 0.000 1.121 64 F HN -0.297 nan 8.300 nan 0.000 0.592 65 K N 1.470 122.037 120.400 0.278 0.000 2.383 65 K HA 0.168 4.487 4.320 -0.001 0.000 0.286 65 K C -0.335 176.314 176.600 0.082 0.000 1.051 65 K CA 0.285 56.670 56.287 0.164 0.000 0.974 65 K CB 0.123 32.688 32.500 0.107 0.000 0.968 65 K HN -0.070 nan 8.250 nan 0.000 0.475 66 T N 5.871 120.449 114.554 0.041 0.000 2.780 66 T HA 0.303 4.653 4.350 -0.001 0.000 0.294 66 T C -0.543 174.156 174.700 -0.001 0.000 0.949 66 T CA -0.170 61.886 62.100 -0.073 0.000 1.074 66 T CB -0.038 68.818 68.868 -0.020 0.000 0.910 66 T HN 0.500 nan 8.240 nan 0.000 0.501 67 Y N 0.260 120.627 120.300 0.111 0.000 2.753 67 Y HA 0.830 5.379 4.550 -0.001 0.000 0.324 67 Y C 0.091 176.086 175.900 0.158 0.000 1.147 67 Y CA -1.976 56.188 58.100 0.106 0.000 1.173 67 Y CB 0.757 39.269 38.460 0.087 0.000 1.361 67 Y HN 0.457 nan 8.280 nan 0.000 0.545 68 S N 0.832 116.807 115.700 0.459 0.000 2.552 68 S HA 0.700 5.169 4.470 -0.001 0.000 0.314 68 S C -1.559 173.278 174.600 0.395 0.000 1.099 68 S CA -0.423 57.969 58.200 0.321 0.000 1.070 68 S CB -0.241 63.051 63.200 0.153 0.000 0.998 68 S HN 0.821 nan 8.310 nan 0.000 0.474 69 Y N 1.437 121.855 120.300 0.196 0.000 2.644 69 Y HA 0.864 5.414 4.550 -0.001 0.000 0.338 69 Y C -1.039 174.915 175.900 0.090 0.000 1.119 69 Y CA -1.272 56.907 58.100 0.131 0.000 1.060 69 Y CB 0.861 39.425 38.460 0.174 0.000 1.294 69 Y HN 0.503 nan 8.280 nan 0.000 0.472 70 E N 0.627 120.818 120.200 -0.015 0.000 2.272 70 E HA 0.497 4.846 4.350 -0.001 0.000 0.269 70 E C -1.864 174.769 176.600 0.056 0.000 0.877 70 E CA -0.710 55.628 56.400 -0.103 0.000 0.755 70 E CB 1.858 31.539 29.700 -0.032 0.000 1.192 70 E HN 0.953 nan 8.360 nan 0.000 0.422 71 c N 3.918 122.533 118.600 0.024 0.000 2.251 71 c HA 0.714 5.283 4.570 -0.001 0.000 0.323 71 c C -0.372 173.744 174.090 0.044 0.000 1.241 71 c CA -0.364 56.026 56.329 0.102 0.000 1.601 71 c CB -0.537 42.059 42.510 0.144 0.000 2.251 71 c HN 0.565 nan 8.230 nan 0.000 0.488 72 S N 5.616 121.341 115.700 0.041 0.000 2.577 72 S HA 0.271 4.741 4.470 -0.001 0.000 0.294 72 S C 0.008 174.624 174.600 0.027 0.000 1.161 72 S CA -0.015 58.200 58.200 0.024 0.000 1.143 72 S CB 0.164 63.375 63.200 0.018 0.000 0.991 72 S HN 0.973 nan 8.310 nan 0.000 0.475 73 Q N 2.836 122.652 119.800 0.026 0.000 2.410 73 Q HA -0.236 4.103 4.340 -0.001 0.000 0.369 73 Q C 1.038 177.055 176.000 0.028 0.000 1.342 73 Q CA 1.440 57.259 55.803 0.026 0.000 1.133 73 Q CB -1.500 27.250 28.738 0.019 0.000 1.288 73 Q HN 1.653 nan 8.270 nan 0.000 0.320 74 G N 0.657 109.479 108.800 0.036 0.000 2.205 74 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.261 74 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.261 74 G C 0.210 175.129 174.900 0.033 0.000 0.980 74 G CA 0.938 46.058 45.100 0.035 0.000 0.632 74 G HN 1.012 nan 8.290 nan 0.000 0.533 75 T N -0.657 113.918 114.554 0.035 0.000 2.929 75 T HA 0.789 5.138 4.350 -0.001 0.000 0.284 75 T C -0.426 174.306 174.700 0.053 0.000 1.014 75 T CA -0.957 61.163 62.100 0.033 0.000 1.051 75 T CB 2.739 71.622 68.868 0.024 0.000 1.028 75 T HN 0.268 nan 8.240 nan 0.000 0.485 76 L N 1.872 123.127 121.223 0.054 0.000 2.346 76 L HA 0.712 5.052 4.340 -0.001 0.000 0.274 76 L C 0.192 177.107 176.870 0.074 0.000 1.007 76 L CA -0.380 54.516 54.840 0.094 0.000 0.818 76 L CB 1.847 43.953 42.059 0.079 0.000 1.284 76 L HN 0.971 nan 8.230 nan 0.000 0.424 77 T N 0.820 115.439 114.554 0.108 0.000 2.912 77 T HA 0.380 4.730 4.350 -0.001 0.000 0.299 77 T C -0.719 174.043 174.700 0.103 0.000 1.052 77 T CA -0.351 61.791 62.100 0.070 0.000 0.996 77 T CB 1.537 70.433 68.868 0.047 0.000 1.070 77 T HN 0.513 nan 8.240 nan 0.000 0.465 78 c N 3.704 122.333 118.600 0.048 0.000 2.347 78 c HA 0.424 4.993 4.570 -0.001 0.000 0.353 78 c C 0.988 175.105 174.090 0.045 0.000 1.273 78 c CA -0.862 55.493 56.329 0.043 0.000 1.861 78 c CB -0.635 41.844 42.510 -0.051 0.000 2.420 78 c HN 0.777 nan 8.230 nan 0.000 0.542 79 K N 1.634 122.078 120.400 0.073 0.000 2.107 79 K HA 0.305 4.625 4.320 -0.001 0.000 0.251 79 K C 1.340 177.961 176.600 0.035 0.000 1.012 79 K CA -0.024 56.292 56.287 0.048 0.000 0.920 79 K CB 0.670 33.200 32.500 0.050 0.000 1.033 79 K HN 0.876 nan 8.250 nan 0.000 0.478 80 G N 0.932 109.746 108.800 0.022 0.000 2.572 80 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 80 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 80 G C 0.731 175.641 174.900 0.016 0.000 1.133 80 G CA 0.379 45.487 45.100 0.014 0.000 0.791 80 G HN 0.747 nan 8.290 nan 0.000 0.538 81 D N 0.696 121.110 120.400 0.024 0.000 2.348 81 D HA -0.061 4.578 4.640 -0.001 0.000 0.216 81 D C 0.517 176.837 176.300 0.032 0.000 0.970 81 D CA -0.168 53.847 54.000 0.024 0.000 0.889 81 D CB -0.485 40.330 40.800 0.026 0.000 0.912 81 D HN 0.032 nan 8.370 nan 0.000 0.524 82 N N 2.236 120.961 118.700 0.042 0.000 2.458 82 N HA -0.014 4.726 4.740 -0.001 0.000 0.258 82 N C 0.550 176.073 175.510 0.022 0.000 1.219 82 N CA -0.018 53.061 53.050 0.048 0.000 0.902 82 N CB 0.471 38.989 38.487 0.053 0.000 1.076 82 N HN 0.379 nan 8.380 nan 0.000 0.455 83 N N 0.533 119.243 118.700 0.016 0.000 2.366 83 N HA 0.161 4.900 4.740 -0.001 0.000 0.277 83 N C 0.833 176.334 175.510 -0.014 0.000 1.275 83 N CA -0.237 52.810 53.050 -0.005 0.000 0.964 83 N CB -0.111 38.367 38.487 -0.015 0.000 1.167 83 N HN 0.387 nan 8.380 nan 0.000 0.568 84 A N -0.592 122.211 122.820 -0.027 0.000 1.933 84 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 84 A C 2.558 180.116 177.584 -0.043 0.000 1.175 84 A CA 1.724 53.740 52.037 -0.035 0.000 0.628 84 A CB -1.341 17.635 19.000 -0.039 0.000 0.814 84 A HN 0.819 nan 8.150 nan 0.000 0.444 85 c N -0.749 117.821 118.600 -0.050 0.000 2.462 85 c HA 0.134 4.704 4.570 -0.001 0.000 0.278 85 c C 3.125 177.198 174.090 -0.029 0.000 1.253 85 c CA 1.298 57.590 56.329 -0.062 0.000 1.713 85 c CB -1.315 41.138 42.510 -0.095 0.000 2.049 85 c HN 0.685 nan 8.230 nan 0.000 0.477 86 A N 0.709 123.536 122.820 0.011 0.000 1.877 86 A HA 0.087 4.406 4.320 -0.001 0.000 0.216 86 A C 2.534 180.129 177.584 0.018 0.000 1.186 86 A CA 2.441 54.530 52.037 0.087 0.000 0.620 86 A CB -1.342 17.730 19.000 0.120 0.000 0.822 86 A HN 0.974 nan 8.150 nan 0.000 0.443 87 A N -0.714 122.095 122.820 -0.017 0.000 1.940 87 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 87 A C 2.436 179.965 177.584 -0.092 0.000 1.176 87 A CA 2.155 54.157 52.037 -0.058 0.000 0.631 87 A CB -0.778 18.200 19.000 -0.037 0.000 0.814 87 A HN 0.457 nan 8.150 nan 0.000 0.446 88 S N -0.739 114.916 115.700 -0.074 0.000 2.371 88 S HA -0.080 4.390 4.470 -0.001 0.000 0.224 88 S C 1.881 176.425 174.600 -0.093 0.000 1.029 88 S CA 1.291 59.444 58.200 -0.079 0.000 0.978 88 S CB -0.295 62.864 63.200 -0.067 0.000 0.833 88 S HN 0.344 nan 8.310 nan 0.000 0.466 89 V N 0.634 120.493 119.914 -0.091 0.000 2.379 89 V HA -0.178 3.942 4.120 -0.001 0.000 0.245 89 V C 2.526 178.499 176.094 -0.202 0.000 1.044 89 V CA 1.464 63.724 62.300 -0.068 0.000 1.036 89 V CB -0.719 31.108 31.823 0.006 0.000 0.664 89 V HN 0.689 nan 8.190 nan 0.000 0.453 90 c N 0.510 118.788 118.600 -0.537 0.000 2.398 90 c HA -0.238 4.331 4.570 -0.001 0.000 0.276 90 c C 2.598 176.427 174.090 -0.436 0.000 1.222 90 c CA 1.954 57.699 56.329 -0.974 0.000 1.746 90 c CB -1.041 40.935 42.510 -0.891 0.000 2.039 90 c HN 0.709 nan 8.230 nan 0.000 0.470 91 D N -0.768 119.483 120.400 -0.250 0.000 2.144 91 D HA -0.122 4.518 4.640 -0.001 0.000 0.199 91 D C 2.208 178.432 176.300 -0.127 0.000 0.984 91 D CA 1.644 55.551 54.000 -0.155 0.000 0.834 91 D CB -0.221 40.514 40.800 -0.108 0.000 0.955 91 D HN 0.610 nan 8.370 nan 0.000 0.465 92 c N 0.376 118.911 118.600 -0.108 0.000 2.413 92 c HA -0.119 4.451 4.570 -0.001 0.000 0.276 92 c C 2.247 176.291 174.090 -0.076 0.000 1.236 92 c CA 0.640 56.919 56.329 -0.083 0.000 1.735 92 c CB -0.846 41.626 42.510 -0.065 0.000 2.031 92 c HN 0.414 nan 8.230 nan 0.000 0.474 93 D N 0.035 120.357 120.400 -0.130 0.000 2.097 93 D HA -0.111 4.529 4.640 -0.001 0.000 0.195 93 D C 2.346 178.573 176.300 -0.122 0.000 0.989 93 D CA 0.899 54.773 54.000 -0.210 0.000 0.827 93 D CB -0.528 40.202 40.800 -0.117 0.000 0.966 93 D HN 0.426 nan 8.370 nan 0.000 0.456 94 R N 0.435 120.847 120.500 -0.145 0.000 2.097 94 R HA -0.128 4.211 4.340 -0.001 0.000 0.236 94 R C 2.434 178.660 176.300 -0.124 0.000 1.135 94 R CA 1.099 57.126 56.100 -0.120 0.000 0.934 94 R CB -0.587 29.640 30.300 -0.122 0.000 0.846 94 R HN 0.199 nan 8.270 nan 0.000 0.431 95 L N 0.222 121.373 121.223 -0.120 0.000 2.131 95 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 95 L C 2.711 179.474 176.870 -0.178 0.000 1.092 95 L CA 1.239 56.010 54.840 -0.116 0.000 0.759 95 L CB -0.440 41.566 42.059 -0.087 0.000 0.903 95 L HN 0.362 nan 8.230 nan 0.000 0.435 96 A N -0.119 122.550 122.820 -0.251 0.000 1.898 96 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 96 A C 2.543 179.580 177.584 -0.911 0.000 1.181 96 A CA 1.537 53.269 52.037 -0.507 0.000 0.620 96 A CB -0.680 17.959 19.000 -0.603 0.000 0.819 96 A HN 0.377 nan 8.150 nan 0.000 0.442 97 A N 0.063 122.516 122.820 -0.613 0.000 1.883 97 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 97 A C 2.114 179.518 177.584 -0.301 0.000 1.186 97 A CA 1.625 53.343 52.037 -0.531 0.000 0.624 97 A CB -0.655 18.208 19.000 -0.228 0.000 0.822 97 A HN 0.499 nan 8.150 nan 0.000 0.444 98 I N -1.019 119.437 120.570 -0.189 0.000 2.226 98 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 98 I C 2.671 178.748 176.117 -0.066 0.000 1.100 98 I CA 1.144 62.389 61.300 -0.092 0.000 1.374 98 I CB -0.439 37.522 38.000 -0.066 0.000 1.057 98 I HN 0.552 nan 8.210 nan 0.000 0.413 99 c N 0.929 119.467 118.600 -0.103 0.000 2.429 99 c HA -0.205 4.365 4.570 -0.001 0.000 0.277 99 c C 2.838 177.004 174.090 0.126 0.000 1.262 99 c CA 0.650 56.976 56.329 -0.004 0.000 1.733 99 c CB -1.053 41.446 42.510 -0.018 0.000 2.010 99 c HN 0.435 nan 8.230 nan 0.000 0.483 100 F N 1.758 121.643 119.950 -0.107 0.000 2.161 100 F HA -0.003 4.524 4.527 -0.000 0.000 0.300 100 F C 2.610 178.393 175.800 -0.028 0.000 1.089 100 F CA 1.106 59.029 58.000 -0.129 0.000 1.282 100 F CB -1.652 37.095 39.000 -0.421 0.000 1.010 100 F HN 0.331 nan 8.300 nan 0.000 0.485 101 A N -0.247 122.663 122.820 0.149 0.000 2.066 101 A HA 0.099 4.419 4.320 -0.001 0.000 0.218 101 A C 2.428 180.067 177.584 0.093 0.000 1.157 101 A CA 1.443 53.546 52.037 0.110 0.000 0.670 101 A CB -1.187 17.849 19.000 0.059 0.000 0.804 101 A HN 0.357 nan 8.150 nan 0.000 0.453 102 G N -1.387 107.463 108.800 0.083 0.000 3.088 102 G HA2 0.452 4.412 3.960 -0.001 0.000 0.217 102 G HA3 0.452 4.412 3.960 -0.001 0.000 0.217 102 G C 0.406 175.349 174.900 0.071 0.000 1.159 102 G CA 0.641 45.779 45.100 0.064 0.000 0.760 102 G HN 0.714 nan 8.290 nan 0.000 0.550 103 A N 1.002 123.878 122.820 0.092 0.000 2.305 103 A HA 0.741 5.060 4.320 -0.001 0.000 0.322 103 A C -2.419 175.213 177.584 0.080 0.000 1.187 103 A CA -1.353 50.730 52.037 0.077 0.000 0.825 103 A CB 0.827 19.870 19.000 0.071 0.000 1.164 103 A HN 0.098 nan 8.150 nan 0.000 0.498 104 P HA 0.090 nan 4.420 nan 0.000 0.265 104 P C -1.095 176.261 177.300 0.094 0.000 1.193 104 P CA 0.414 63.563 63.100 0.082 0.000 0.765 104 P CB 0.069 31.808 31.700 0.065 0.000 0.823 105 Y N 3.068 123.368 120.300 -0.001 0.000 2.341 105 Y HA 0.271 4.820 4.550 -0.002 0.000 0.340 105 Y C 0.087 176.036 175.900 0.081 0.000 0.997 105 Y CA -0.433 57.653 58.100 -0.023 0.000 1.149 105 Y CB 0.585 38.971 38.460 -0.123 0.000 1.171 105 Y HN 0.277 nan 8.280 nan 0.000 0.494 106 N N 6.903 125.579 118.700 -0.040 0.000 2.527 106 N HA 0.040 4.779 4.740 -0.001 0.000 0.236 106 N C 0.129 175.635 175.510 -0.007 0.000 0.999 106 N CA -0.029 53.038 53.050 0.029 0.000 0.935 106 N CB 0.930 39.420 38.487 0.006 0.000 1.132 106 N HN 0.833 nan 8.380 nan 0.000 0.511 107 D N 0.906 121.403 120.400 0.161 0.000 2.190 107 D HA -0.158 4.482 4.640 -0.001 0.000 0.200 107 D C 0.734 177.075 176.300 0.068 0.000 0.992 107 D CA 1.023 55.138 54.000 0.191 0.000 0.854 107 D CB 0.370 41.261 40.800 0.152 0.000 0.936 107 D HN 0.446 nan 8.370 nan 0.000 0.462 108 N N 0.766 119.466 118.700 -0.001 0.000 2.515 108 N HA -0.034 4.705 4.740 -0.001 0.000 0.185 108 N C 0.735 176.162 175.510 -0.138 0.000 1.109 108 N CA 0.262 53.286 53.050 -0.044 0.000 0.903 108 N CB -0.054 38.411 38.487 -0.037 0.000 0.969 108 N HN 0.354 nan 8.380 nan 0.000 0.450 109 N N -0.626 117.909 118.700 -0.274 0.000 2.280 109 N HA -0.034 4.705 4.740 -0.001 0.000 0.192 109 N C -0.397 174.681 175.510 -0.720 0.000 1.109 109 N CA -0.250 52.476 53.050 -0.539 0.000 0.855 109 N CB 0.302 38.338 38.487 -0.752 0.000 0.974 109 N HN 0.132 nan 8.380 nan 0.000 0.482 110 Y N 2.562 122.559 120.300 -0.506 0.000 2.377 110 Y HA 0.045 4.594 4.550 -0.002 0.000 0.330 110 Y C 0.680 176.473 175.900 -0.178 0.000 1.108 110 Y CA -0.610 57.320 58.100 -0.283 0.000 1.308 110 Y CB 0.055 38.515 38.460 -0.001 0.000 1.216 110 Y HN 0.158 nan 8.280 nan 0.000 0.518 111 N N 5.515 123.768 118.700 -0.744 0.000 2.642 111 N HA -0.233 4.506 4.740 -0.001 0.000 0.269 111 N C -0.778 174.544 175.510 -0.314 0.000 1.073 111 N CA 0.498 53.191 53.050 -0.595 0.000 0.748 111 N CB -0.730 37.279 38.487 -0.796 0.000 0.894 111 N HN 0.760 nan 8.380 nan 0.000 0.548 112 I N -2.066 118.345 120.570 -0.265 0.000 3.110 112 I HA 0.348 4.518 4.170 -0.001 0.000 0.314 112 I C 0.545 176.573 176.117 -0.148 0.000 1.020 112 I CA -0.727 60.460 61.300 -0.188 0.000 1.169 112 I CB 0.681 38.568 38.000 -0.189 0.000 1.437 112 I HN 0.057 nan 8.210 nan 0.000 0.595 113 D N 2.188 122.520 120.400 -0.114 0.000 2.374 113 D HA 0.223 4.863 4.640 -0.001 0.000 0.240 113 D C 0.956 177.201 176.300 -0.092 0.000 1.229 113 D CA -0.192 53.753 54.000 -0.092 0.000 0.895 113 D CB 0.530 41.287 40.800 -0.072 0.000 1.046 113 D HN 0.591 nan 8.370 nan 0.000 0.498 114 L N 3.242 124.407 121.223 -0.097 0.000 2.127 114 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 114 L C 2.280 179.103 176.870 -0.079 0.000 1.089 114 L CA 0.998 55.779 54.840 -0.098 0.000 0.757 114 L CB -0.332 41.668 42.059 -0.099 0.000 0.899 114 L HN 0.431 nan 8.230 nan 0.000 0.434 115 K N 0.188 120.549 120.400 -0.065 0.000 2.057 115 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 115 K C 2.102 178.674 176.600 -0.047 0.000 1.050 115 K CA 1.387 57.644 56.287 -0.051 0.000 0.935 115 K CB -0.110 32.364 32.500 -0.043 0.000 0.715 115 K HN 0.269 nan 8.250 nan 0.000 0.439 116 A N 0.910 123.700 122.820 -0.050 0.000 1.930 116 A HA -0.058 4.262 4.320 -0.001 0.000 0.215 116 A C 1.476 179.033 177.584 -0.045 0.000 1.176 116 A CA 1.138 53.148 52.037 -0.044 0.000 0.632 116 A CB -0.163 18.811 19.000 -0.044 0.000 0.819 116 A HN 0.374 nan 8.150 nan 0.000 0.445 117 R N -1.861 118.605 120.500 -0.057 0.000 2.565 117 R HA 0.280 4.619 4.340 -0.001 0.000 0.347 117 R C -0.091 176.177 176.300 -0.054 0.000 1.010 117 R CA 0.359 56.427 56.100 -0.052 0.000 1.126 117 R CB -0.370 29.895 30.300 -0.059 0.000 1.331 117 R HN 0.343 nan 8.270 nan 0.000 0.552 118 c N 0.495 119.055 118.600 -0.067 0.000 3.240 118 c HA 0.354 4.923 4.570 -0.001 0.000 0.271 118 c C 0.045 174.092 174.090 -0.071 0.000 1.534 118 c CA -0.325 55.953 56.329 -0.084 0.000 1.796 118 c CB -0.423 42.002 42.510 -0.141 0.000 2.892 118 c HN 0.369 nan 8.230 nan 0.000 0.566 119 Q N 0.000 119.774 119.800 -0.044 0.000 2.315 119 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 119 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 119 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481