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 2z19_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.636 176.600 0.060 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 1 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 2 V N 4.787 124.715 119.914 0.023 0.000 2.328 2 V HA 0.418 4.539 4.120 0.002 0.000 0.278 2 V C -0.367 175.764 176.094 0.061 0.000 1.021 2 V CA -0.589 61.777 62.300 0.110 0.000 0.838 2 V CB 0.418 32.302 31.823 0.101 0.000 0.999 2 V HN 0.578 nan 8.190 nan 0.000 0.447 3 F N 2.690 122.652 119.950 0.020 0.000 2.459 3 F HA 0.510 5.038 4.527 0.002 0.000 0.346 3 F C 1.403 177.091 175.800 -0.186 0.000 1.128 3 F CA 0.648 58.584 58.000 -0.106 0.000 1.268 3 F CB 0.782 39.662 39.000 -0.199 0.000 1.161 3 F HN 0.555 nan 8.300 nan 0.000 0.583 4 G N 2.278 111.060 108.800 -0.030 0.000 2.527 4 G HA2 0.129 4.090 3.960 0.002 0.000 0.248 4 G HA3 0.129 4.090 3.960 0.002 0.000 0.248 4 G C 0.835 175.552 174.900 -0.306 0.000 1.231 4 G CA -0.521 44.525 45.100 -0.092 0.000 0.838 4 G HN 0.814 nan 8.290 nan 0.000 0.570 5 R N 0.266 120.591 120.500 -0.292 0.000 2.080 5 R HA -0.120 4.221 4.340 0.002 0.000 0.236 5 R C 2.303 178.516 176.300 -0.145 0.000 1.137 5 R CA 2.119 58.025 56.100 -0.324 0.000 0.943 5 R CB -0.568 29.801 30.300 0.115 0.000 0.846 5 R HN 0.540 nan 8.270 nan 0.000 0.431 6 c N 0.540 119.117 118.600 -0.038 0.000 2.464 6 c HA 0.030 4.601 4.570 0.002 0.000 0.278 6 c C 2.432 176.517 174.090 -0.009 0.000 1.375 6 c CA 0.294 56.620 56.329 -0.005 0.000 1.761 6 c CB -0.624 41.895 42.510 0.015 0.000 1.944 6 c HN 0.642 nan 8.230 nan 0.000 0.509 7 E N 0.817 121.018 120.200 0.003 0.000 2.049 7 E HA -0.271 4.080 4.350 0.002 0.000 0.198 7 E C 2.037 178.704 176.600 0.112 0.000 1.007 7 E CA 1.364 57.811 56.400 0.077 0.000 0.809 7 E CB -0.199 29.564 29.700 0.104 0.000 0.749 7 E HN 0.503 nan 8.360 nan 0.000 0.450 8 L N 0.772 121.998 121.223 0.006 0.000 2.056 8 L HA -0.072 4.269 4.340 0.002 0.000 0.207 8 L C 2.282 179.047 176.870 -0.175 0.000 1.078 8 L CA 2.112 56.795 54.840 -0.262 0.000 0.749 8 L CB -0.698 41.061 42.059 -0.499 0.000 0.901 8 L HN 0.182 nan 8.230 nan 0.000 0.433 9 A N -0.450 122.312 122.820 -0.097 0.000 1.940 9 A HA -0.172 4.149 4.320 0.002 0.000 0.219 9 A C 2.443 180.007 177.584 -0.032 0.000 1.176 9 A CA 1.947 53.964 52.037 -0.033 0.000 0.631 9 A CB -1.144 17.870 19.000 0.023 0.000 0.814 9 A HN 0.578 nan 8.150 nan 0.000 0.446 10 A N -0.392 122.414 122.820 -0.024 0.000 1.898 10 A HA 0.230 4.551 4.320 0.002 0.000 0.216 10 A C 2.473 180.031 177.584 -0.043 0.000 1.181 10 A CA 1.890 53.914 52.037 -0.022 0.000 0.620 10 A CB -0.890 18.107 19.000 -0.004 0.000 0.819 10 A HN 1.036 nan 8.150 nan 0.000 0.442 11 A N -0.639 122.159 122.820 -0.036 0.000 1.929 11 A HA -0.028 4.293 4.320 0.002 0.000 0.216 11 A C 2.217 179.779 177.584 -0.037 0.000 1.176 11 A CA 1.596 53.617 52.037 -0.026 0.000 0.628 11 A CB -0.493 18.509 19.000 0.004 0.000 0.816 11 A HN 0.519 nan 8.150 nan 0.000 0.444 12 M N -0.820 118.721 119.600 -0.098 0.000 2.175 12 M HA -0.119 4.362 4.480 0.002 0.000 0.264 12 M C 2.233 178.458 176.300 -0.125 0.000 1.063 12 M CA 1.925 57.144 55.300 -0.135 0.000 1.119 12 M CB -0.257 32.246 32.600 -0.162 0.000 1.377 12 M HN 0.478 nan 8.290 nan 0.000 0.415 13 K N 0.870 121.217 120.400 -0.087 0.000 2.057 13 K HA -0.198 4.123 4.320 0.002 0.000 0.206 13 K C 2.073 178.610 176.600 -0.104 0.000 1.050 13 K CA 1.439 57.683 56.287 -0.072 0.000 0.935 13 K CB -0.114 32.365 32.500 -0.036 0.000 0.715 13 K HN 0.162 nan 8.250 nan 0.000 0.439 14 R N -0.343 120.066 120.500 -0.152 0.000 2.117 14 R HA -0.169 4.172 4.340 0.002 0.000 0.243 14 R C 1.148 177.235 176.300 -0.354 0.000 1.143 14 R CA 1.746 57.687 56.100 -0.264 0.000 0.968 14 R CB -0.215 29.868 30.300 -0.361 0.000 0.863 14 R HN 0.379 nan 8.270 nan 0.000 0.444 15 H N -1.196 117.799 119.070 -0.125 0.000 2.519 15 H HA 0.203 4.760 4.556 0.002 0.000 0.289 15 H C 0.696 175.906 175.328 -0.197 0.000 1.040 15 H CA 0.680 56.634 56.048 -0.157 0.000 1.165 15 H CB 0.930 30.578 29.762 -0.191 0.000 1.462 15 H HN 0.601 nan 8.280 nan 0.000 0.555 16 G N 1.047 109.795 108.800 -0.087 0.000 2.136 16 G HA2 -0.251 3.710 3.960 0.002 0.000 0.242 16 G HA3 -0.251 3.710 3.960 0.002 0.000 0.242 16 G C 1.105 175.935 174.900 -0.117 0.000 0.989 16 G CA 0.310 45.369 45.100 -0.067 0.000 0.682 16 G HN 0.436 nan 8.290 nan 0.000 0.522 17 L N 0.001 121.064 121.223 -0.267 0.000 2.418 17 L HA 0.152 4.493 4.340 0.002 0.000 0.218 17 L C 1.242 178.051 176.870 -0.102 0.000 1.125 17 L CA 0.334 54.889 54.840 -0.476 0.000 0.835 17 L CB -0.025 41.432 42.059 -1.004 0.000 0.953 17 L HN 0.221 nan 8.230 nan 0.000 0.454 18 D N 1.165 121.576 120.400 0.019 0.000 2.363 18 D HA -0.031 4.610 4.640 0.002 0.000 0.263 18 D C 0.456 176.866 176.300 0.184 0.000 1.258 18 D CA 0.480 54.562 54.000 0.136 0.000 0.907 18 D CB 0.187 41.040 40.800 0.087 0.000 1.107 18 D HN 0.060 nan 8.370 nan 0.000 0.495 19 N N 2.134 120.995 118.700 0.270 0.000 2.979 19 N HA -0.277 4.464 4.740 0.002 0.000 0.234 19 N C -0.577 175.080 175.510 0.246 0.000 0.938 19 N CA 0.267 53.446 53.050 0.215 0.000 0.961 19 N CB -2.015 36.540 38.487 0.114 0.000 1.089 19 N HN 0.547 nan 8.380 nan 0.000 0.576 20 Y N 2.983 123.420 120.300 0.228 0.000 2.632 20 Y HA 0.060 4.611 4.550 0.001 0.000 0.329 20 Y C 1.343 177.429 175.900 0.311 0.000 1.174 20 Y CA 0.470 58.685 58.100 0.191 0.000 1.469 20 Y CB 0.438 38.935 38.460 0.062 0.000 1.242 20 Y HN 0.018 nan 8.280 nan 0.000 0.540 21 R N 4.024 124.447 120.500 -0.128 0.000 3.627 21 R HA -0.216 4.125 4.340 0.002 0.000 0.281 21 R C 0.852 177.152 176.300 0.000 0.000 1.140 21 R CA 1.056 57.159 56.100 0.004 0.000 0.761 21 R CB -2.017 28.426 30.300 0.238 0.000 1.181 21 R HN 1.420 nan 8.270 nan 0.000 0.472 22 G N -1.655 107.111 108.800 -0.056 0.000 2.141 22 G HA2 -0.333 3.628 3.960 0.002 0.000 0.231 22 G HA3 -0.333 3.628 3.960 0.002 0.000 0.231 22 G C -0.454 174.229 174.900 -0.361 0.000 0.984 22 G CA 0.210 45.170 45.100 -0.234 0.000 0.660 22 G HN 0.312 nan 8.290 nan 0.000 0.525 23 Y N 2.099 122.487 120.300 0.147 0.000 2.464 23 Y HA 0.568 5.118 4.550 0.001 0.000 0.326 23 Y C 0.973 177.025 175.900 0.253 0.000 0.969 23 Y CA -0.571 57.594 58.100 0.107 0.000 1.270 23 Y CB 1.178 39.560 38.460 -0.130 0.000 1.103 23 Y HN 0.403 nan 8.280 nan 0.000 0.491 24 S N 1.869 117.735 115.700 0.277 0.000 2.569 24 S HA -0.024 4.447 4.470 0.002 0.000 0.274 24 S C 1.261 176.071 174.600 0.348 0.000 1.353 24 S CA -0.659 57.699 58.200 0.264 0.000 1.023 24 S CB 0.780 64.088 63.200 0.179 0.000 0.876 24 S HN 0.757 nan 8.310 nan 0.000 0.540 25 L N 2.991 124.404 121.223 0.317 0.000 2.051 25 L HA 0.023 4.364 4.340 0.002 0.000 0.214 25 L C 2.436 179.497 176.870 0.319 0.000 1.076 25 L CA 2.579 57.621 54.840 0.338 0.000 0.758 25 L CB -1.526 40.647 42.059 0.190 0.000 0.890 25 L HN 1.000 nan 8.230 nan 0.000 0.433 26 G N -0.980 107.978 108.800 0.264 0.000 2.462 26 G HA2 -0.301 3.660 3.960 0.002 0.000 0.220 26 G HA3 -0.301 3.660 3.960 0.002 0.000 0.220 26 G C 1.463 176.503 174.900 0.233 0.000 1.121 26 G CA 0.780 46.054 45.100 0.289 0.000 0.758 26 G HN 0.510 nan 8.290 nan 0.000 0.559 27 N N 0.360 119.164 118.700 0.172 0.000 2.104 27 N HA -0.143 4.598 4.740 0.002 0.000 0.190 27 N C 1.965 177.359 175.510 -0.193 0.000 1.024 27 N CA 1.446 54.523 53.050 0.044 0.000 0.853 27 N CB -0.304 38.103 38.487 -0.132 0.000 1.008 27 N HN 0.614 nan 8.380 nan 0.000 0.424 28 W N 1.084 122.333 121.300 -0.085 0.000 2.418 28 W HA -0.001 4.660 4.660 0.002 0.000 0.292 28 W C 2.375 178.784 176.519 -0.184 0.000 1.213 28 W CA -0.041 57.164 57.345 -0.234 0.000 1.283 28 W CB -0.783 28.538 29.460 -0.231 0.000 1.119 28 W HN -0.196 nan 8.180 nan 0.000 0.542 29 V N -0.261 119.725 119.914 0.121 0.000 2.307 29 V HA -0.340 3.781 4.120 0.002 0.000 0.245 29 V C 2.216 178.222 176.094 -0.147 0.000 1.045 29 V CA 1.773 64.117 62.300 0.074 0.000 1.024 29 V CB -1.310 30.618 31.823 0.174 0.000 0.651 29 V HN 0.419 nan 8.190 nan 0.000 0.449 30 c N 0.427 118.801 118.600 -0.378 0.000 2.413 30 c HA -0.135 4.436 4.570 0.002 0.000 0.276 30 c C 3.101 176.971 174.090 -0.366 0.000 1.248 30 c CA 0.940 56.793 56.329 -0.792 0.000 1.742 30 c CB -1.237 40.943 42.510 -0.550 0.000 2.017 30 c HN 0.592 nan 8.230 nan 0.000 0.481 31 A N 0.251 122.974 122.820 -0.163 0.000 1.902 31 A HA 0.070 4.391 4.320 0.002 0.000 0.217 31 A C 2.466 179.950 177.584 -0.167 0.000 1.181 31 A CA 2.319 54.286 52.037 -0.117 0.000 0.623 31 A CB -1.163 17.643 19.000 -0.324 0.000 0.818 31 A HN 0.837 nan 8.150 nan 0.000 0.443 32 A N -0.151 122.569 122.820 -0.167 0.000 1.898 32 A HA -0.128 4.193 4.320 0.002 0.000 0.216 32 A C 2.055 179.454 177.584 -0.307 0.000 1.181 32 A CA 2.341 54.320 52.037 -0.097 0.000 0.620 32 A CB -0.409 18.632 19.000 0.067 0.000 0.819 32 A HN 0.469 nan 8.150 nan 0.000 0.442 33 K N -0.314 119.673 120.400 -0.688 0.000 2.032 33 K HA -0.103 4.218 4.320 0.002 0.000 0.209 33 K C 1.286 177.288 176.600 -0.998 0.000 1.048 33 K CA 2.027 57.447 56.287 -1.445 0.000 0.927 33 K CB -0.664 30.723 32.500 -1.855 0.000 0.712 33 K HN 0.466 nan 8.250 nan 0.000 0.441 34 F N 0.340 120.054 119.950 -0.394 0.000 2.698 34 F HA 0.146 4.674 4.527 0.002 0.000 0.295 34 F C 2.106 177.824 175.800 -0.136 0.000 1.124 34 F CA 0.006 57.864 58.000 -0.237 0.000 1.426 34 F CB 0.249 39.128 39.000 -0.201 0.000 1.120 34 F HN 0.014 nan 8.300 nan 0.000 0.583 35 E N 0.079 120.287 120.200 0.013 0.000 2.076 35 E HA -0.100 4.251 4.350 0.002 0.000 0.190 35 E C 1.946 178.554 176.600 0.014 0.000 0.979 35 E CA 1.680 58.112 56.400 0.053 0.000 0.807 35 E CB -0.212 29.545 29.700 0.095 0.000 0.761 35 E HN 0.367 nan 8.360 nan 0.000 0.454 36 S N -0.805 114.868 115.700 -0.046 0.000 2.787 36 S HA 0.093 4.564 4.470 0.002 0.000 0.255 36 S C 0.492 175.057 174.600 -0.059 0.000 1.051 36 S CA 0.211 58.401 58.200 -0.016 0.000 1.124 36 S CB 0.243 63.465 63.200 0.037 0.000 1.104 36 S HN 0.086 nan 8.310 nan 0.000 0.623 37 N N 1.153 119.730 118.700 -0.204 0.000 2.725 37 N HA -0.231 4.510 4.740 0.002 0.000 0.249 37 N C -0.421 175.012 175.510 -0.129 0.000 1.103 37 N CA 0.901 53.779 53.050 -0.286 0.000 0.707 37 N CB -2.392 36.020 38.487 -0.125 0.000 1.043 37 N HN 0.557 nan 8.380 nan 0.000 0.553 38 F N -3.622 116.303 119.950 -0.042 0.000 2.953 38 F HA -0.263 4.265 4.527 0.002 0.000 0.292 38 F C 0.803 176.660 175.800 0.095 0.000 0.747 38 F CA 0.707 58.718 58.000 0.020 0.000 1.222 38 F CB -2.099 36.932 39.000 0.053 0.000 1.457 38 F HN 0.425 nan 8.300 nan 0.000 0.383 39 N N 1.010 119.833 118.700 0.205 0.000 2.414 39 N HA 0.239 4.980 4.740 0.002 0.000 0.256 39 N C 1.236 176.840 175.510 0.158 0.000 1.029 39 N CA 0.718 53.867 53.050 0.165 0.000 0.948 39 N CB 1.262 39.809 38.487 0.102 0.000 1.102 39 N HN 0.230 nan 8.380 nan 0.000 0.496 40 T N 0.934 115.598 114.554 0.184 0.000 3.007 40 T HA -0.091 4.260 4.350 0.002 0.000 0.270 40 T C 0.901 175.677 174.700 0.127 0.000 1.107 40 T CA 1.182 63.380 62.100 0.164 0.000 1.118 40 T CB -0.020 68.965 68.868 0.196 0.000 0.889 40 T HN 0.586 nan 8.240 nan 0.000 0.506 41 Q N 0.619 120.487 119.800 0.112 0.000 2.198 41 Q HA 0.568 4.909 4.340 0.002 0.000 0.209 41 Q C 0.572 176.630 176.000 0.096 0.000 0.848 41 Q CA -0.435 55.431 55.803 0.104 0.000 0.974 41 Q CB 0.596 29.384 28.738 0.084 0.000 1.115 41 Q HN 0.651 nan 8.270 nan 0.000 0.494 42 A N 1.397 124.270 122.820 0.088 0.000 2.531 42 A HA 0.322 4.643 4.320 0.002 0.000 0.236 42 A C 0.468 178.081 177.584 0.048 0.000 1.062 42 A CA 0.426 52.499 52.037 0.061 0.000 0.760 42 A CB 0.143 19.175 19.000 0.053 0.000 0.995 42 A HN 0.263 nan 8.150 nan 0.000 0.501 43 T N -0.516 114.038 114.554 0.000 0.000 2.896 43 T HA 0.643 4.994 4.350 0.002 0.000 0.297 43 T C -0.895 173.747 174.700 -0.097 0.000 1.108 43 T CA -0.875 61.170 62.100 -0.091 0.000 1.004 43 T CB 1.583 70.379 68.868 -0.120 0.000 1.159 43 T HN 0.669 nan 8.240 nan 0.000 0.499 44 N N 0.029 118.637 118.700 -0.154 0.000 2.500 44 N HA 0.390 5.131 4.740 0.002 0.000 0.291 44 N C -1.169 174.263 175.510 -0.129 0.000 1.092 44 N CA -0.606 52.383 53.050 -0.101 0.000 0.890 44 N CB 1.589 40.038 38.487 -0.063 0.000 1.466 44 N HN 0.546 nan 8.380 nan 0.000 0.507 45 R N 2.045 122.490 120.500 -0.091 0.000 2.349 45 R HA 0.419 4.760 4.340 0.002 0.000 0.299 45 R C -0.512 175.758 176.300 -0.051 0.000 1.027 45 R CA -0.451 55.602 56.100 -0.078 0.000 0.958 45 R CB 0.839 31.108 30.300 -0.051 0.000 1.047 45 R HN 0.616 nan 8.270 nan 0.000 0.468 46 N N -0.645 118.028 118.700 -0.045 0.000 2.525 46 N HA 0.253 4.994 4.740 0.002 0.000 0.288 46 N C 0.188 175.684 175.510 -0.022 0.000 1.242 46 N CA -0.757 52.273 53.050 -0.033 0.000 0.905 46 N CB 1.375 39.841 38.487 -0.035 0.000 1.258 46 N HN 0.300 nan 8.380 nan 0.000 0.551 47 T N -0.685 113.857 114.554 -0.020 0.000 3.067 47 T HA -0.082 4.269 4.350 0.002 0.000 0.261 47 T C 0.659 175.352 174.700 -0.012 0.000 1.110 47 T CA 0.779 62.870 62.100 -0.015 0.000 1.113 47 T CB -0.261 68.598 68.868 -0.015 0.000 0.917 47 T HN 0.639 nan 8.240 nan 0.000 0.499 48 D N 0.434 120.825 120.400 -0.014 0.000 2.328 48 D HA 0.202 4.843 4.640 0.002 0.000 0.221 48 D C 1.496 177.795 176.300 -0.001 0.000 1.072 48 D CA 0.554 54.548 54.000 -0.010 0.000 0.850 48 D CB -0.366 40.423 40.800 -0.019 0.000 0.922 48 D HN 0.396 nan 8.370 nan 0.000 0.516 49 G N 0.372 109.172 108.800 0.001 0.000 2.195 49 G HA2 -0.288 3.673 3.960 0.002 0.000 0.246 49 G HA3 -0.288 3.673 3.960 0.002 0.000 0.246 49 G C 0.443 175.356 174.900 0.021 0.000 0.984 49 G CA 0.422 45.529 45.100 0.011 0.000 0.633 49 G HN 0.799 nan 8.290 nan 0.000 0.525 50 S N -0.522 115.187 115.700 0.015 0.000 2.681 50 S HA 0.811 5.282 4.470 0.002 0.000 0.270 50 S C -0.055 174.541 174.600 -0.007 0.000 1.209 50 S CA 0.607 58.825 58.200 0.029 0.000 0.988 50 S CB 2.193 65.408 63.200 0.026 0.000 1.006 50 S HN 0.723 nan 8.310 nan 0.000 0.558 51 T N 1.196 115.739 114.554 -0.020 0.000 2.912 51 T HA 0.485 4.836 4.350 0.002 0.000 0.299 51 T C -1.743 172.790 174.700 -0.279 0.000 1.052 51 T CA -0.654 61.316 62.100 -0.217 0.000 0.996 51 T CB 1.457 70.076 68.868 -0.414 0.000 1.070 51 T HN 0.624 nan 8.240 nan 0.000 0.465 52 D N 1.393 121.612 120.400 -0.303 0.000 2.225 52 D HA 0.452 5.093 4.640 0.002 0.000 0.248 52 D C -0.998 175.122 176.300 -0.300 0.000 1.096 52 D CA 0.154 54.052 54.000 -0.169 0.000 0.863 52 D CB 0.630 41.393 40.800 -0.061 0.000 1.156 52 D HN 0.395 nan 8.370 nan 0.000 0.450 53 Y N 0.939 121.287 120.300 0.080 0.000 2.376 53 Y HA 0.547 5.098 4.550 0.002 0.000 0.340 53 Y C 1.111 177.059 175.900 0.080 0.000 0.965 53 Y CA -0.413 57.731 58.100 0.074 0.000 1.078 53 Y CB 2.106 40.608 38.460 0.070 0.000 1.193 53 Y HN 0.629 nan 8.280 nan 0.000 0.452 54 G N 1.976 110.907 108.800 0.219 0.000 2.660 54 G HA2 -0.292 3.669 3.960 0.002 0.000 0.215 54 G HA3 -0.292 3.669 3.960 0.002 0.000 0.215 54 G C 0.502 175.476 174.900 0.124 0.000 1.345 54 G CA -0.124 45.073 45.100 0.162 0.000 0.877 54 G HN 0.849 nan 8.290 nan 0.000 0.549 55 I N -0.221 120.408 120.570 0.099 0.000 2.567 55 I HA 0.051 4.222 4.170 0.002 0.000 0.257 55 I C 1.944 178.096 176.117 0.059 0.000 1.184 55 I CA 1.433 62.778 61.300 0.075 0.000 1.451 55 I CB -0.145 37.879 38.000 0.040 0.000 1.089 55 I HN 0.372 nan 8.210 nan 0.000 0.441 56 L N 0.415 121.692 121.223 0.090 0.000 2.857 56 L HA 0.191 4.532 4.340 0.002 0.000 0.249 56 L C 0.150 177.213 176.870 0.322 0.000 1.172 56 L CA -0.141 54.783 54.840 0.141 0.000 0.980 56 L CB 0.210 42.337 42.059 0.114 0.000 1.299 56 L HN 0.185 nan 8.230 nan 0.000 0.535 57 Q N 0.956 120.888 119.800 0.221 0.000 2.439 57 Q HA -0.188 4.153 4.340 0.002 0.000 0.325 57 Q C -0.159 175.958 176.000 0.194 0.000 1.372 57 Q CA 0.974 56.892 55.803 0.190 0.000 0.909 57 Q CB -1.746 27.090 28.738 0.164 0.000 1.167 57 Q HN 0.498 nan 8.270 nan 0.000 0.418 58 I N 1.028 121.728 120.570 0.216 0.000 2.496 58 I HA 0.062 4.233 4.170 0.002 0.000 0.285 58 I C 1.281 177.531 176.117 0.222 0.000 1.080 58 I CA 0.057 61.456 61.300 0.166 0.000 1.404 58 I CB 0.556 38.658 38.000 0.170 0.000 1.403 58 I HN 0.142 nan 8.210 nan 0.000 0.539 59 N N 3.757 122.592 118.700 0.226 0.000 2.499 59 N HA 0.039 4.780 4.740 0.002 0.000 0.281 59 N C 0.851 176.551 175.510 0.317 0.000 1.098 59 N CA -0.152 53.036 53.050 0.230 0.000 0.979 59 N CB 1.329 39.901 38.487 0.143 0.000 1.121 59 N HN 0.697 nan 8.380 nan 0.000 0.466 60 S N 3.152 119.008 115.700 0.261 0.000 2.603 60 S HA -0.002 4.469 4.470 0.002 0.000 0.220 60 S C 1.663 176.355 174.600 0.153 0.000 0.967 60 S CA 0.003 58.355 58.200 0.253 0.000 0.920 60 S CB 0.110 63.505 63.200 0.325 0.000 0.773 60 S HN 0.629 nan 8.310 nan 0.000 0.529 61 R N -0.107 120.461 120.500 0.113 0.000 2.061 61 R HA -0.021 4.320 4.340 0.002 0.000 0.230 61 R C 1.302 177.697 176.300 0.159 0.000 1.140 61 R CA 1.789 57.954 56.100 0.108 0.000 0.940 61 R CB -0.172 30.160 30.300 0.054 0.000 0.839 61 R HN 0.550 nan 8.270 nan 0.000 0.429 62 W N -1.565 119.496 121.300 -0.399 0.000 2.872 62 W HA 0.152 4.813 4.660 0.001 0.000 0.266 62 W C 1.120 177.155 176.519 -0.807 0.000 1.276 62 W CA -0.340 56.533 57.345 -0.786 0.000 1.471 62 W CB -0.317 28.337 29.460 -1.342 0.000 1.071 62 W HN 0.205 nan 8.180 nan 0.000 0.619 63 W N -1.134 120.284 121.300 0.196 0.000 2.866 63 W HA 0.197 4.858 4.660 0.001 0.000 0.258 63 W C 0.703 177.262 176.519 0.067 0.000 1.183 63 W CA 0.260 57.674 57.345 0.115 0.000 1.451 63 W CB -0.232 29.286 29.460 0.097 0.000 0.959 63 W HN -0.350 nan 8.180 nan 0.000 0.622 64 c N -0.463 118.282 118.600 0.243 0.000 3.154 64 c HA 0.664 5.235 4.570 0.002 0.000 0.312 64 c C -0.549 173.578 174.090 0.062 0.000 1.349 64 c CA -1.229 55.174 56.329 0.124 0.000 1.518 64 c CB 1.070 43.630 42.510 0.083 0.000 1.934 64 c HN 0.148 nan 8.230 nan 0.000 0.462 65 N N 0.963 119.669 118.700 0.011 0.000 2.444 65 N HA 0.405 5.146 4.740 0.002 0.000 0.262 65 N C -0.036 175.454 175.510 -0.033 0.000 0.974 65 N CA -0.158 52.891 53.050 -0.002 0.000 0.933 65 N CB 1.034 39.515 38.487 -0.010 0.000 1.137 65 N HN 0.869 nan 8.380 nan 0.000 0.498 66 D N 2.086 122.485 120.400 -0.002 0.000 2.433 66 D HA 0.203 4.844 4.640 0.002 0.000 0.211 66 D C 1.070 177.383 176.300 0.022 0.000 1.114 66 D CA 0.255 54.250 54.000 -0.009 0.000 0.837 66 D CB -0.290 40.550 40.800 0.066 0.000 0.984 66 D HN 0.668 nan 8.370 nan 0.000 0.505 67 G N 1.348 110.160 108.800 0.021 0.000 2.179 67 G HA2 -0.351 3.610 3.960 0.002 0.000 0.260 67 G HA3 -0.351 3.610 3.960 0.002 0.000 0.260 67 G C 0.827 175.744 174.900 0.028 0.000 0.977 67 G CA 0.288 45.399 45.100 0.018 0.000 0.641 67 G HN 0.497 nan 8.290 nan 0.000 0.533 68 R N -0.502 120.025 120.500 0.044 0.000 2.544 68 R HA 0.278 4.619 4.340 0.002 0.000 0.426 68 R C -0.372 175.958 176.300 0.049 0.000 0.943 68 R CA 0.048 56.175 56.100 0.045 0.000 1.162 68 R CB 0.725 31.057 30.300 0.053 0.000 1.588 68 R HN 0.229 nan 8.270 nan 0.000 0.563 69 T N 3.341 117.926 114.554 0.051 0.000 2.807 69 T HA 0.394 4.745 4.350 0.002 0.000 0.279 69 T C -2.413 172.310 174.700 0.037 0.000 0.993 69 T CA -1.518 60.613 62.100 0.052 0.000 0.970 69 T CB 2.222 71.135 68.868 0.075 0.000 0.950 69 T HN -0.054 nan 8.240 nan 0.000 0.441 70 P HA 0.341 nan 4.420 nan 0.000 0.274 70 P C 0.838 178.161 177.300 0.038 0.000 1.246 70 P CA -0.018 63.098 63.100 0.026 0.000 0.795 70 P CB 0.292 32.005 31.700 0.021 0.000 1.006 71 G N 0.101 108.919 108.800 0.031 0.000 2.225 71 G HA2 -0.252 3.709 3.960 0.002 0.000 0.267 71 G HA3 -0.252 3.709 3.960 0.002 0.000 0.267 71 G C 0.361 175.282 174.900 0.035 0.000 1.024 71 G CA 0.380 45.508 45.100 0.046 0.000 0.784 71 G HN 0.804 nan 8.290 nan 0.000 0.507 72 S N -0.845 114.856 115.700 0.002 0.000 2.516 72 S HA 0.460 4.931 4.470 0.002 0.000 0.282 72 S C 1.593 176.131 174.600 -0.103 0.000 1.286 72 S CA 0.368 58.556 58.200 -0.020 0.000 1.066 72 S CB 0.478 63.671 63.200 -0.011 0.000 0.884 72 S HN 0.510 nan 8.310 nan 0.000 0.491 73 R N 2.860 123.254 120.500 -0.176 0.000 2.394 73 R HA 0.179 4.520 4.340 0.002 0.000 0.220 73 R C 0.214 176.385 176.300 -0.215 0.000 0.887 73 R CA 0.056 55.977 56.100 -0.298 0.000 1.034 73 R CB -0.161 29.752 30.300 -0.644 0.000 1.179 73 R HN 0.765 nan 8.270 nan 0.000 0.561 74 N N 1.775 120.396 118.700 -0.132 0.000 2.689 74 N HA -0.188 4.553 4.740 0.002 0.000 0.263 74 N C 0.171 175.664 175.510 -0.027 0.000 0.987 74 N CA 0.243 53.268 53.050 -0.042 0.000 0.782 74 N CB -0.941 37.531 38.487 -0.025 0.000 0.903 74 N HN 0.321 nan 8.380 nan 0.000 0.547 75 L N -1.258 119.939 121.223 -0.043 0.000 2.376 75 L HA -0.058 4.283 4.340 0.002 0.000 0.219 75 L C 1.890 178.881 176.870 0.201 0.000 1.133 75 L CA 0.711 55.565 54.840 0.024 0.000 0.816 75 L CB -0.141 41.859 42.059 -0.098 0.000 0.933 75 L HN 0.474 nan 8.230 nan 0.000 0.449 76 c N 0.025 118.784 118.600 0.264 0.000 2.618 76 c HA 0.099 4.670 4.570 0.002 0.000 0.264 76 c C 0.985 175.130 174.090 0.092 0.000 1.334 76 c CA -0.584 55.856 56.329 0.185 0.000 1.731 76 c CB -1.429 41.197 42.510 0.195 0.000 1.852 76 c HN 0.612 nan 8.230 nan 0.000 0.566 77 N N 1.710 120.451 118.700 0.068 0.000 2.714 77 N HA -0.187 4.554 4.740 0.002 0.000 0.253 77 N C -0.602 174.920 175.510 0.021 0.000 1.024 77 N CA 1.426 54.493 53.050 0.029 0.000 0.726 77 N CB -1.370 37.128 38.487 0.019 0.000 0.908 77 N HN 0.745 nan 8.380 nan 0.000 0.542 78 I N -4.185 116.399 120.570 0.023 0.000 2.913 78 I HA 0.615 4.786 4.170 0.002 0.000 0.302 78 I C -2.730 173.379 176.117 -0.013 0.000 1.246 78 I CA -2.349 58.954 61.300 0.005 0.000 1.010 78 I CB 2.788 40.793 38.000 0.008 0.000 1.259 78 I HN -0.286 nan 8.210 nan 0.000 0.434 79 P HA 0.110 nan 4.420 nan 0.000 0.271 79 P C 0.532 177.765 177.300 -0.112 0.000 1.216 79 P CA -0.116 62.945 63.100 -0.064 0.000 0.776 79 P CB 1.159 32.823 31.700 -0.060 0.000 0.881 80 c N 1.452 119.928 118.600 -0.206 0.000 2.410 80 c HA -0.109 4.462 4.570 0.002 0.000 0.281 80 c C 3.063 176.916 174.090 -0.395 0.000 1.318 80 c CA 1.494 57.573 56.329 -0.417 0.000 1.776 80 c CB -1.930 40.018 42.510 -0.937 0.000 1.942 80 c HN 0.693 nan 8.230 nan 0.000 0.508 81 S N 0.938 116.481 115.700 -0.262 0.000 2.402 81 S HA -0.192 4.279 4.470 0.002 0.000 0.233 81 S C 2.020 176.572 174.600 -0.080 0.000 1.030 81 S CA 1.583 59.696 58.200 -0.145 0.000 1.003 81 S CB -0.271 62.877 63.200 -0.087 0.000 0.813 81 S HN 0.667 nan 8.310 nan 0.000 0.477 82 A N 0.913 123.689 122.820 -0.072 0.000 2.019 82 A HA 0.094 4.415 4.320 0.002 0.000 0.219 82 A C 1.938 179.509 177.584 -0.022 0.000 1.164 82 A CA 1.103 53.118 52.037 -0.038 0.000 0.644 82 A CB -0.548 18.431 19.000 -0.035 0.000 0.805 82 A HN 0.606 nan 8.150 nan 0.000 0.449 83 L N -0.895 120.314 121.223 -0.023 0.000 2.599 83 L HA 0.109 4.450 4.340 0.002 0.000 0.230 83 L C 1.182 178.092 176.870 0.067 0.000 1.141 83 L CA 0.161 55.018 54.840 0.028 0.000 0.877 83 L CB -0.153 41.943 42.059 0.061 0.000 1.009 83 L HN 0.335 nan 8.230 nan 0.000 0.447 84 L N -0.940 120.314 121.223 0.052 0.000 2.728 84 L HA 0.148 4.489 4.340 0.002 0.000 0.238 84 L C 1.225 178.135 176.870 0.067 0.000 1.143 84 L CA -0.262 54.629 54.840 0.084 0.000 0.937 84 L CB 0.183 42.297 42.059 0.093 0.000 1.225 84 L HN 0.194 nan 8.230 nan 0.000 0.507 85 S N -1.566 114.163 115.700 0.049 0.000 2.579 85 S HA 0.105 4.576 4.470 0.002 0.000 0.275 85 S C 1.252 175.900 174.600 0.080 0.000 1.345 85 S CA -0.404 57.824 58.200 0.048 0.000 1.031 85 S CB 1.589 64.805 63.200 0.027 0.000 0.892 85 S HN 0.119 nan 8.310 nan 0.000 0.529 86 S N 1.170 116.916 115.700 0.077 0.000 2.402 86 S HA -0.056 4.415 4.470 0.002 0.000 0.229 86 S C 0.841 175.551 174.600 0.183 0.000 1.021 86 S CA 0.932 59.196 58.200 0.107 0.000 0.974 86 S CB -0.598 62.625 63.200 0.039 0.000 0.800 86 S HN 0.952 nan 8.310 nan 0.000 0.484 87 D N 1.424 121.905 120.400 0.135 0.000 2.313 87 D HA 0.092 4.733 4.640 0.002 0.000 0.247 87 D C 0.941 177.294 176.300 0.088 0.000 1.094 87 D CA -0.454 53.642 54.000 0.160 0.000 0.925 87 D CB 1.030 41.885 40.800 0.092 0.000 1.188 87 D HN 0.368 nan 8.370 nan 0.000 0.430 88 I N -2.141 118.445 120.570 0.027 0.000 3.793 88 I HA -0.015 4.155 4.170 0.002 0.000 0.315 88 I C 1.154 177.149 176.117 -0.204 0.000 1.275 88 I CA -0.402 60.832 61.300 -0.111 0.000 1.214 88 I CB -0.213 37.641 38.000 -0.244 0.000 1.018 88 I HN 0.147 nan 8.210 nan 0.000 0.439 89 T N 1.849 116.263 114.554 -0.234 0.000 2.635 89 T HA -0.198 4.153 4.350 0.002 0.000 0.267 89 T C 2.162 176.689 174.700 -0.290 0.000 1.040 89 T CA 2.066 63.914 62.100 -0.419 0.000 1.156 89 T CB -0.340 68.355 68.868 -0.289 0.000 0.863 89 T HN 0.608 nan 8.240 nan 0.000 0.430 90 A N 1.248 123.971 122.820 -0.161 0.000 1.898 90 A HA -0.059 4.263 4.320 0.002 0.000 0.216 90 A C 2.648 180.169 177.584 -0.105 0.000 1.181 90 A CA 1.846 53.816 52.037 -0.111 0.000 0.620 90 A CB -0.871 18.093 19.000 -0.059 0.000 0.819 90 A HN 0.428 nan 8.150 nan 0.000 0.442 91 S N -0.512 115.130 115.700 -0.098 0.000 2.368 91 S HA -0.120 4.351 4.470 0.002 0.000 0.225 91 S C 1.894 176.413 174.600 -0.136 0.000 1.030 91 S CA 1.427 59.584 58.200 -0.072 0.000 0.999 91 S CB -0.378 62.795 63.200 -0.045 0.000 0.844 91 S HN 0.338 nan 8.310 nan 0.000 0.459 92 V N 2.818 122.594 119.914 -0.231 0.000 2.358 92 V HA -0.158 3.963 4.120 0.002 0.000 0.246 92 V C 2.355 178.258 176.094 -0.319 0.000 1.047 92 V CA 1.501 63.606 62.300 -0.325 0.000 1.035 92 V CB -0.702 30.893 31.823 -0.380 0.000 0.658 92 V HN 0.556 nan 8.190 nan 0.000 0.452 93 N N -0.430 118.112 118.700 -0.264 0.000 2.069 93 N HA -0.244 4.497 4.740 0.002 0.000 0.191 93 N C 2.044 177.461 175.510 -0.155 0.000 1.031 93 N CA 2.058 54.984 53.050 -0.207 0.000 0.852 93 N CB -0.209 38.186 38.487 -0.153 0.000 1.018 93 N HN 0.563 nan 8.380 nan 0.000 0.423 94 c N 1.002 119.536 118.600 -0.110 0.000 2.446 94 c HA 0.147 4.718 4.570 0.002 0.000 0.277 94 c C 2.942 176.959 174.090 -0.123 0.000 1.275 94 c CA 1.038 57.323 56.329 -0.073 0.000 1.727 94 c CB -1.382 41.118 42.510 -0.016 0.000 2.010 94 c HN 0.519 nan 8.230 nan 0.000 0.486 95 A N 0.318 123.088 122.820 -0.084 0.000 1.978 95 A HA -0.200 4.121 4.320 0.002 0.000 0.220 95 A C 2.206 179.771 177.584 -0.031 0.000 1.170 95 A CA 1.821 53.891 52.037 0.055 0.000 0.636 95 A CB -0.594 18.430 19.000 0.040 0.000 0.810 95 A HN 0.781 nan 8.150 nan 0.000 0.448 96 K N -0.543 119.713 120.400 -0.241 0.000 2.097 96 K HA -0.171 4.150 4.320 0.002 0.000 0.206 96 K C 2.166 178.765 176.600 -0.001 0.000 1.049 96 K CA 1.664 57.778 56.287 -0.290 0.000 0.933 96 K CB -0.116 32.067 32.500 -0.528 0.000 0.717 96 K HN 0.548 nan 8.250 nan 0.000 0.442 97 K N 1.284 121.657 120.400 -0.045 0.000 2.062 97 K HA -0.043 4.278 4.320 0.002 0.000 0.205 97 K C 1.996 178.543 176.600 -0.089 0.000 1.051 97 K CA 0.762 57.055 56.287 0.010 0.000 0.941 97 K CB 0.035 32.565 32.500 0.049 0.000 0.719 97 K HN 0.001 nan 8.250 nan 0.000 0.440 98 I N 0.491 120.818 120.570 -0.404 0.000 2.127 98 I HA -0.265 3.906 4.170 0.002 0.000 0.241 98 I C 2.230 178.240 176.117 -0.178 0.000 1.075 98 I CA 1.019 61.877 61.300 -0.737 0.000 1.334 98 I CB -0.276 37.099 38.000 -1.042 0.000 1.040 98 I HN 0.049 nan 8.210 nan 0.000 0.405 99 V N -0.006 119.970 119.914 0.103 0.000 2.913 99 V HA -0.197 3.924 4.120 0.002 0.000 0.260 99 V C 2.225 178.467 176.094 0.246 0.000 1.098 99 V CA 1.913 64.368 62.300 0.259 0.000 1.121 99 V CB -0.139 31.980 31.823 0.493 0.000 0.714 99 V HN 0.371 nan 8.190 nan 0.000 0.487 100 S N -0.737 115.094 115.700 0.218 0.000 2.527 100 S HA 0.010 4.481 4.470 0.002 0.000 0.222 100 S C 0.803 175.511 174.600 0.181 0.000 0.985 100 S CA -0.017 58.308 58.200 0.209 0.000 0.921 100 S CB -0.239 63.084 63.200 0.205 0.000 0.772 100 S HN 0.643 nan 8.310 nan 0.000 0.529 101 D N 0.789 121.304 120.400 0.191 0.000 2.361 101 D HA 0.146 4.787 4.640 0.002 0.000 0.239 101 D C 1.467 177.861 176.300 0.158 0.000 1.200 101 D CA 0.293 54.417 54.000 0.207 0.000 0.915 101 D CB 0.915 41.882 40.800 0.279 0.000 1.170 101 D HN 0.217 nan 8.370 nan 0.000 0.444 102 G N 1.479 110.365 108.800 0.143 0.000 2.501 102 G HA2 -0.278 3.683 3.960 0.002 0.000 0.220 102 G HA3 -0.278 3.683 3.960 0.002 0.000 0.220 102 G C 1.350 176.313 174.900 0.106 0.000 1.114 102 G CA 0.522 45.690 45.100 0.113 0.000 0.757 102 G HN 0.478 nan 8.290 nan 0.000 0.559 103 N N 0.262 119.021 118.700 0.098 0.000 2.309 103 N HA 0.200 4.941 4.740 0.002 0.000 0.182 103 N C 1.754 177.314 175.510 0.083 0.000 1.018 103 N CA 0.904 53.997 53.050 0.071 0.000 0.876 103 N CB -0.018 38.482 38.487 0.021 0.000 0.972 103 N HN 0.472 nan 8.380 nan 0.000 0.434 104 G N 0.967 109.832 108.800 0.109 0.000 2.574 104 G HA2 -0.382 3.579 3.960 0.002 0.000 0.282 104 G HA3 -0.382 3.579 3.960 0.002 0.000 0.282 104 G C 0.655 175.489 174.900 -0.110 0.000 1.257 104 G CA 0.408 45.583 45.100 0.125 0.000 0.956 104 G HN 0.200 nan 8.290 nan 0.000 0.560 105 M N 1.568 120.831 119.600 -0.561 0.000 2.659 105 M HA 0.018 4.499 4.480 0.002 0.000 0.243 105 M C 2.006 178.120 176.300 -0.310 0.000 1.111 105 M CA 0.511 55.310 55.300 -0.835 0.000 1.070 105 M CB -0.415 30.698 32.600 -2.477 0.000 1.525 105 M HN 0.483 nan 8.290 nan 0.000 0.517 106 N N 1.071 119.754 118.700 -0.028 0.000 2.519 106 N HA -0.095 4.646 4.740 0.002 0.000 0.186 106 N C 1.592 177.137 175.510 0.058 0.000 1.062 106 N CA 1.058 54.229 53.050 0.201 0.000 0.910 106 N CB -0.013 38.588 38.487 0.190 0.000 0.958 106 N HN 0.364 nan 8.380 nan 0.000 0.445 107 A N 0.264 123.011 122.820 -0.121 0.000 2.070 107 A HA -0.111 4.210 4.320 0.002 0.000 0.220 107 A C 0.643 177.970 177.584 -0.429 0.000 1.159 107 A CA 0.531 52.348 52.037 -0.368 0.000 0.656 107 A CB -0.197 18.362 19.000 -0.734 0.000 0.800 107 A HN 0.298 nan 8.150 nan 0.000 0.453 108 W N 0.006 121.277 121.300 -0.048 0.000 2.283 108 W HA 0.340 5.002 4.660 0.002 0.000 0.317 108 W C 1.194 177.763 176.519 0.084 0.000 1.042 108 W CA -0.791 56.556 57.345 0.002 0.000 1.348 108 W CB 0.966 30.398 29.460 -0.047 0.000 1.216 108 W HN 0.063 nan 8.180 nan 0.000 0.404 109 V N 4.990 125.010 119.914 0.176 0.000 2.278 109 V HA -0.361 3.760 4.120 0.002 0.000 0.251 109 V C 1.944 178.118 176.094 0.132 0.000 1.062 109 V CA 3.263 65.634 62.300 0.118 0.000 1.038 109 V CB -0.385 31.471 31.823 0.056 0.000 0.646 109 V HN 0.579 nan 8.190 nan 0.000 0.447 110 A N -1.678 121.243 122.820 0.170 0.000 1.968 110 A HA -0.196 4.125 4.320 0.002 0.000 0.217 110 A C 1.913 179.564 177.584 0.111 0.000 1.169 110 A CA 1.527 53.633 52.037 0.115 0.000 0.638 110 A CB -1.014 18.074 19.000 0.146 0.000 0.812 110 A HN 0.884 nan 8.150 nan 0.000 0.446 111 W N 0.970 122.280 121.300 0.016 0.000 2.358 111 W HA -0.161 4.500 4.660 0.001 0.000 0.303 111 W C 2.265 178.761 176.519 -0.038 0.000 1.208 111 W CA 1.877 59.193 57.345 -0.049 0.000 1.274 111 W CB -0.097 29.300 29.460 -0.104 0.000 1.138 111 W HN 0.217 nan 8.180 nan 0.000 0.515 112 R N -0.153 120.426 120.500 0.133 0.000 2.127 112 R HA -0.162 4.179 4.340 0.002 0.000 0.238 112 R C 1.532 177.710 176.300 -0.202 0.000 1.134 112 R CA 1.544 57.605 56.100 -0.067 0.000 0.975 112 R CB -0.523 29.831 30.300 0.090 0.000 0.865 112 R HN 0.243 nan 8.270 nan 0.000 0.447 113 N N -0.632 117.973 118.700 -0.157 0.000 2.415 113 N HA 0.031 4.772 4.740 0.002 0.000 0.174 113 N C 1.120 176.475 175.510 -0.259 0.000 1.048 113 N CA 0.617 53.564 53.050 -0.172 0.000 0.895 113 N CB 0.490 38.908 38.487 -0.115 0.000 1.036 113 N HN 0.043 nan 8.380 nan 0.000 0.449 114 R N -1.281 119.017 120.500 -0.337 0.000 2.544 114 R HA 0.357 4.698 4.340 0.002 0.000 0.303 114 R C 0.642 176.719 176.300 -0.371 0.000 0.939 114 R CA 0.089 55.914 56.100 -0.458 0.000 1.102 114 R CB 0.015 29.782 30.300 -0.887 0.000 1.440 114 R HN 0.170 nan 8.270 nan 0.000 0.532 115 c N 0.138 118.478 118.600 -0.433 0.000 2.683 115 c HA 0.255 4.826 4.570 0.002 0.000 0.491 115 c C 1.120 174.826 174.090 -0.641 0.000 1.342 115 c CA -0.494 55.581 56.329 -0.422 0.000 2.476 115 c CB 0.496 42.771 42.510 -0.392 0.000 3.150 115 c HN 0.209 nan 8.230 nan 0.000 0.551 116 K N 1.478 121.181 120.400 -1.161 0.000 2.466 116 K HA 0.295 4.616 4.320 0.002 0.000 0.278 116 K C 1.179 177.531 176.600 -0.413 0.000 1.048 116 K CA 1.297 56.936 56.287 -1.080 0.000 1.088 116 K CB -0.230 31.517 32.500 -1.255 0.000 0.884 116 K HN 0.655 nan 8.250 nan 0.000 0.478 117 G N 2.650 111.337 108.800 -0.190 0.000 2.189 117 G HA2 -0.329 3.632 3.960 0.002 0.000 0.267 117 G HA3 -0.329 3.632 3.960 0.002 0.000 0.267 117 G C 0.253 175.124 174.900 -0.048 0.000 0.975 117 G CA 0.853 45.908 45.100 -0.075 0.000 0.644 117 G HN 0.863 nan 8.290 nan 0.000 0.537 118 T N -2.349 112.178 114.554 -0.046 0.000 2.810 118 T HA 0.498 4.849 4.350 0.002 0.000 0.277 118 T C 0.183 174.920 174.700 0.063 0.000 0.973 118 T CA 0.255 62.360 62.100 0.008 0.000 0.949 118 T CB 1.611 70.499 68.868 0.033 0.000 1.075 118 T HN 0.122 nan 8.240 nan 0.000 0.537 119 D N 0.869 121.311 120.400 0.069 0.000 2.545 119 D HA 0.107 4.748 4.640 0.002 0.000 0.227 119 D C 1.483 177.866 176.300 0.139 0.000 1.150 119 D CA -0.333 53.710 54.000 0.071 0.000 1.046 119 D CB -0.469 40.343 40.800 0.019 0.000 1.098 119 D HN 0.510 nan 8.370 nan 0.000 0.502 120 V N 1.066 121.103 119.914 0.205 0.000 2.970 120 V HA -0.180 3.941 4.120 0.002 0.000 0.260 120 V C 1.658 177.937 176.094 0.310 0.000 1.100 120 V CA 0.999 63.519 62.300 0.366 0.000 1.122 120 V CB -0.775 31.237 31.823 0.315 0.000 0.721 120 V HN 0.250 nan 8.190 nan 0.000 0.483 121 Q N 1.850 121.753 119.800 0.172 0.000 2.364 121 Q HA 0.127 4.468 4.340 0.002 0.000 0.209 121 Q C 2.316 178.356 176.000 0.066 0.000 0.977 121 Q CA 1.648 57.527 55.803 0.127 0.000 0.885 121 Q CB -0.758 28.030 28.738 0.083 0.000 0.941 121 Q HN 0.733 nan 8.270 nan 0.000 0.464 122 A N 0.023 122.827 122.820 -0.027 0.000 1.978 122 A HA -0.172 4.149 4.320 0.002 0.000 0.220 122 A C 1.345 178.775 177.584 -0.258 0.000 1.170 122 A CA 1.048 52.965 52.037 -0.200 0.000 0.636 122 A CB -0.933 17.840 19.000 -0.379 0.000 0.810 122 A HN 0.603 nan 8.150 nan 0.000 0.448 123 W N 0.092 121.444 121.300 0.087 0.000 2.525 123 W HA 0.070 4.731 4.660 0.001 0.000 0.259 123 W C 1.432 178.000 176.519 0.083 0.000 1.253 123 W CA 0.801 58.206 57.345 0.101 0.000 1.262 123 W CB -0.172 29.364 29.460 0.127 0.000 1.122 123 W HN 0.496 nan 8.180 nan 0.000 0.607 124 I N -0.418 120.275 120.570 0.205 0.000 3.856 124 I HA 0.313 4.484 4.170 0.002 0.000 0.330 124 I C 0.931 177.092 176.117 0.073 0.000 1.546 124 I CA -0.773 60.613 61.300 0.144 0.000 1.132 124 I CB -0.583 37.500 38.000 0.138 0.000 1.157 124 I HN -0.215 nan 8.210 nan 0.000 0.440 125 R N 1.492 122.013 120.500 0.035 0.000 2.585 125 R HA 0.259 4.600 4.340 0.002 0.000 0.275 125 R C 0.917 177.224 176.300 0.012 0.000 1.018 125 R CA 0.697 56.798 56.100 0.002 0.000 1.072 125 R CB -0.025 30.249 30.300 -0.043 0.000 0.953 125 R HN 0.455 nan 8.270 nan 0.000 0.419 126 G N 2.078 110.884 108.800 0.009 0.000 2.180 126 G HA2 -0.351 3.610 3.960 0.002 0.000 0.263 126 G HA3 -0.351 3.610 3.960 0.002 0.000 0.263 126 G C 0.599 175.510 174.900 0.017 0.000 0.989 126 G CA 0.344 45.450 45.100 0.010 0.000 0.692 126 G HN 0.740 nan 8.290 nan 0.000 0.526 127 c N -0.988 117.628 118.600 0.026 0.000 2.634 127 c HA 0.462 5.033 4.570 0.002 0.000 0.268 127 c C 1.684 175.787 174.090 0.021 0.000 1.322 127 c CA 0.337 56.682 56.329 0.026 0.000 1.737 127 c CB -0.488 42.045 42.510 0.038 0.000 1.976 127 c HN 0.699 nan 8.230 nan 0.000 0.547 128 R N -0.392 120.120 120.500 0.020 0.000 3.246 128 R HA -0.107 4.234 4.340 0.002 0.000 0.260 128 R C -0.846 175.465 176.300 0.018 0.000 1.034 128 R CA 0.404 56.513 56.100 0.016 0.000 0.691 128 R CB -1.917 28.390 30.300 0.011 0.000 1.186 128 R HN 0.529 nan 8.270 nan 0.000 0.416 129 L N 0.000 121.239 121.223 0.026 0.000 2.949 129 L HA 0.000 4.341 4.340 0.002 0.000 0.249 129 L CA 0.000 54.858 54.840 0.030 0.000 0.813 129 L CB 0.000 42.080 42.059 0.035 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502