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 1tew_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRLGLDNY RGYSLGNWVc AAKFESNFNT HATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcNIPc SALLSSDITA SVNcAKKIAS DATA SEQUENCE GGNGMNAWVA WRNRcKGTDV HAWIRGcR 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 0.000 176.656 176.600 0.094 0.000 0.988 1 K CA 0.000 56.312 56.287 0.042 0.000 0.838 1 K CB 0.000 32.470 32.500 -0.049 0.000 1.064 2 V N 4.261 124.204 119.914 0.049 0.000 2.334 2 V HA 0.352 4.472 4.120 0.000 0.000 0.281 2 V C -0.730 175.419 176.094 0.090 0.000 1.016 2 V CA -0.666 61.717 62.300 0.138 0.000 0.832 2 V CB 0.489 32.388 31.823 0.126 0.000 0.999 2 V HN 0.573 nan 8.190 nan 0.000 0.439 3 Y N 2.499 122.841 120.300 0.070 0.000 2.326 3 Y HA 0.539 5.089 4.550 0.000 0.000 0.333 3 Y C 1.202 177.072 175.900 -0.050 0.000 1.240 3 Y CA 0.640 58.717 58.100 -0.038 0.000 1.365 3 Y CB 0.911 39.263 38.460 -0.180 0.000 1.289 3 Y HN 0.686 nan 8.280 nan 0.000 0.548 4 G N 1.347 110.178 108.800 0.052 0.000 2.476 4 G HA2 0.220 4.180 3.960 0.000 0.000 0.286 4 G HA3 0.220 4.180 3.960 0.000 0.000 0.286 4 G C 0.729 175.529 174.900 -0.166 0.000 1.177 4 G CA -0.639 44.479 45.100 0.030 0.000 0.870 4 G HN 0.797 nan 8.290 nan 0.000 0.528 5 R N -0.083 120.351 120.500 -0.110 0.000 2.097 5 R HA -0.154 4.186 4.340 0.000 0.000 0.236 5 R C 2.388 178.617 176.300 -0.118 0.000 1.135 5 R CA 2.356 58.344 56.100 -0.186 0.000 0.934 5 R CB -0.699 29.733 30.300 0.221 0.000 0.846 5 R HN 0.550 nan 8.270 nan 0.000 0.431 6 c N 0.491 119.081 118.600 -0.018 0.000 2.440 6 c HA -0.043 4.527 4.570 0.000 0.000 0.278 6 c C 2.564 176.645 174.090 -0.016 0.000 1.295 6 c CA 0.843 57.171 56.329 -0.001 0.000 1.738 6 c CB -0.865 41.657 42.510 0.020 0.000 1.987 6 c HN 0.660 nan 8.230 nan 0.000 0.492 7 E N 0.607 120.803 120.200 -0.007 0.000 2.077 7 E HA -0.241 4.109 4.350 0.000 0.000 0.193 7 E C 2.045 178.679 176.600 0.057 0.000 0.989 7 E CA 1.131 57.559 56.400 0.045 0.000 0.800 7 E CB -0.166 29.582 29.700 0.079 0.000 0.746 7 E HN 0.536 nan 8.360 nan 0.000 0.452 8 L N 0.773 121.961 121.223 -0.058 0.000 2.027 8 L HA -0.026 4.314 4.340 0.000 0.000 0.206 8 L C 2.301 179.047 176.870 -0.207 0.000 1.074 8 L CA 2.079 56.751 54.840 -0.279 0.000 0.745 8 L CB -0.720 40.986 42.059 -0.589 0.000 0.898 8 L HN 0.158 nan 8.230 nan 0.000 0.433 9 A N -0.134 122.602 122.820 -0.140 0.000 1.892 9 A HA -0.225 4.096 4.320 0.000 0.000 0.218 9 A C 2.480 180.035 177.584 -0.047 0.000 1.188 9 A CA 2.300 54.302 52.037 -0.059 0.000 0.631 9 A CB -1.364 17.640 19.000 0.005 0.000 0.822 9 A HN 0.611 nan 8.150 nan 0.000 0.447 10 A N -0.298 122.503 122.820 -0.033 0.000 1.883 10 A HA 0.110 4.430 4.320 0.000 0.000 0.217 10 A C 2.553 180.113 177.584 -0.041 0.000 1.186 10 A CA 2.440 54.464 52.037 -0.021 0.000 0.624 10 A CB -1.151 17.848 19.000 -0.003 0.000 0.822 10 A HN 1.167 nan 8.150 nan 0.000 0.444 11 A N -0.701 122.088 122.820 -0.052 0.000 1.883 11 A HA -0.159 4.161 4.320 0.000 0.000 0.217 11 A C 2.295 179.799 177.584 -0.132 0.000 1.186 11 A CA 1.940 53.931 52.037 -0.076 0.000 0.624 11 A CB -0.570 18.385 19.000 -0.075 0.000 0.822 11 A HN 0.529 nan 8.150 nan 0.000 0.444 12 M N -1.044 118.455 119.600 -0.168 0.000 2.159 12 M HA -0.170 4.310 4.480 0.000 0.000 0.263 12 M C 2.291 178.483 176.300 -0.180 0.000 1.063 12 M CA 2.002 57.177 55.300 -0.208 0.000 1.110 12 M CB -0.260 32.225 32.600 -0.192 0.000 1.374 12 M HN 0.501 nan 8.290 nan 0.000 0.411 13 K N 0.296 120.630 120.400 -0.108 0.000 2.025 13 K HA -0.144 4.176 4.320 0.000 0.000 0.207 13 K C 2.026 178.581 176.600 -0.075 0.000 1.049 13 K CA 1.337 57.582 56.287 -0.070 0.000 0.933 13 K CB 0.017 32.501 32.500 -0.027 0.000 0.714 13 K HN 0.222 nan 8.250 nan 0.000 0.438 14 R N 0.294 120.751 120.500 -0.072 0.000 2.105 14 R HA -0.076 4.265 4.340 0.000 0.000 0.239 14 R C 2.048 178.294 176.300 -0.089 0.000 1.135 14 R CA 1.155 57.216 56.100 -0.064 0.000 0.967 14 R CB -0.191 30.078 30.300 -0.052 0.000 0.861 14 R HN 0.268 nan 8.270 nan 0.000 0.442 15 L N -0.098 121.046 121.223 -0.131 0.000 2.599 15 L HA 0.129 4.469 4.340 0.000 0.000 0.230 15 L C 0.743 177.490 176.870 -0.204 0.000 1.141 15 L CA 0.254 54.993 54.840 -0.168 0.000 0.877 15 L CB 0.134 42.071 42.059 -0.203 0.000 1.009 15 L HN 0.440 nan 8.230 nan 0.000 0.447 16 G N 0.344 109.041 108.800 -0.172 0.000 2.225 16 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 16 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 16 G C 0.607 175.382 174.900 -0.209 0.000 1.060 16 G CA 0.097 45.111 45.100 -0.144 0.000 0.833 16 G HN 0.347 nan 8.290 nan 0.000 0.498 17 L N -0.614 120.413 121.223 -0.326 0.000 2.446 17 L HA 0.161 4.501 4.340 0.000 0.000 0.219 17 L C 1.361 178.116 176.870 -0.192 0.000 1.116 17 L CA 0.155 54.669 54.840 -0.543 0.000 0.844 17 L CB 0.039 41.455 42.059 -1.072 0.000 0.970 17 L HN 0.279 nan 8.230 nan 0.000 0.457 18 D N 1.250 121.628 120.400 -0.037 0.000 2.389 18 D HA -0.065 4.575 4.640 0.000 0.000 0.263 18 D C 0.512 176.901 176.300 0.149 0.000 1.255 18 D CA 0.563 54.626 54.000 0.106 0.000 0.914 18 D CB 0.150 40.997 40.800 0.078 0.000 1.116 18 D HN 0.061 nan 8.370 nan 0.000 0.502 19 N N 2.289 121.131 118.700 0.238 0.000 2.878 19 N HA -0.295 4.445 4.740 0.000 0.000 0.247 19 N C -0.666 174.974 175.510 0.218 0.000 1.021 19 N CA 0.291 53.464 53.050 0.206 0.000 0.873 19 N CB -1.855 36.701 38.487 0.115 0.000 1.128 19 N HN 0.542 nan 8.380 nan 0.000 0.571 20 Y N 2.796 123.210 120.300 0.189 0.000 2.650 20 Y HA 0.023 4.573 4.550 0.001 0.000 0.331 20 Y C 1.343 177.447 175.900 0.339 0.000 1.165 20 Y CA 0.602 58.798 58.100 0.160 0.000 1.473 20 Y CB 0.379 38.825 38.460 -0.025 0.000 1.224 20 Y HN 0.060 nan 8.280 nan 0.000 0.533 21 R N 3.902 124.139 120.500 -0.437 0.000 3.758 21 R HA -0.209 4.131 4.340 0.000 0.000 0.299 21 R C 0.999 177.253 176.300 -0.077 0.000 1.182 21 R CA 1.015 56.981 56.100 -0.223 0.000 0.809 21 R CB -2.134 28.125 30.300 -0.070 0.000 1.249 21 R HN 1.476 nan 8.270 nan 0.000 0.497 22 G N -1.317 107.438 108.800 -0.075 0.000 2.159 22 G HA2 -0.368 3.592 3.960 0.000 0.000 0.256 22 G HA3 -0.368 3.592 3.960 0.000 0.000 0.256 22 G C -0.250 174.535 174.900 -0.191 0.000 0.977 22 G CA 0.550 45.558 45.100 -0.152 0.000 0.652 22 G HN 0.379 nan 8.290 nan 0.000 0.531 23 Y N 2.112 122.484 120.300 0.119 0.000 2.353 23 Y HA 0.536 5.086 4.550 0.001 0.000 0.340 23 Y C 1.174 177.209 175.900 0.225 0.000 0.972 23 Y CA -0.323 57.836 58.100 0.099 0.000 1.157 23 Y CB 1.248 39.667 38.460 -0.068 0.000 1.157 23 Y HN 0.375 nan 8.280 nan 0.000 0.495 24 S N 2.604 118.456 115.700 0.252 0.000 2.576 24 S HA -0.011 4.459 4.470 0.000 0.000 0.272 24 S C 1.214 175.994 174.600 0.300 0.000 1.352 24 S CA -0.745 57.590 58.200 0.225 0.000 1.021 24 S CB 0.757 64.023 63.200 0.111 0.000 0.887 24 S HN 0.787 nan 8.310 nan 0.000 0.542 25 L N 3.028 124.425 121.223 0.290 0.000 2.051 25 L HA -0.004 4.337 4.340 0.000 0.000 0.214 25 L C 2.420 179.454 176.870 0.274 0.000 1.076 25 L CA 2.575 57.608 54.840 0.322 0.000 0.758 25 L CB -1.489 40.679 42.059 0.182 0.000 0.890 25 L HN 1.006 nan 8.230 nan 0.000 0.433 26 G N -1.022 107.882 108.800 0.173 0.000 2.462 26 G HA2 -0.305 3.656 3.960 0.000 0.000 0.220 26 G HA3 -0.305 3.656 3.960 0.000 0.000 0.220 26 G C 1.473 176.449 174.900 0.126 0.000 1.121 26 G CA 0.837 46.045 45.100 0.180 0.000 0.758 26 G HN 0.505 nan 8.290 nan 0.000 0.559 27 N N 0.144 118.883 118.700 0.066 0.000 2.142 27 N HA -0.100 4.640 4.740 0.000 0.000 0.186 27 N C 1.951 177.306 175.510 -0.259 0.000 1.023 27 N CA 1.148 54.178 53.050 -0.033 0.000 0.852 27 N CB -0.270 38.145 38.487 -0.121 0.000 0.998 27 N HN 0.588 nan 8.380 nan 0.000 0.424 28 W N 1.129 122.361 121.300 -0.114 0.000 2.418 28 W HA -0.004 4.657 4.660 0.000 0.000 0.292 28 W C 2.321 178.710 176.519 -0.217 0.000 1.213 28 W CA 0.025 57.218 57.345 -0.254 0.000 1.283 28 W CB -0.745 28.571 29.460 -0.241 0.000 1.119 28 W HN -0.197 nan 8.180 nan 0.000 0.542 29 V N -0.395 119.556 119.914 0.061 0.000 2.358 29 V HA -0.325 3.795 4.120 0.000 0.000 0.246 29 V C 2.224 178.182 176.094 -0.227 0.000 1.047 29 V CA 1.722 64.021 62.300 -0.002 0.000 1.035 29 V CB -1.252 30.631 31.823 0.100 0.000 0.658 29 V HN 0.414 nan 8.190 nan 0.000 0.452 30 c N 0.470 118.801 118.600 -0.448 0.000 2.413 30 c HA -0.165 4.405 4.570 0.000 0.000 0.276 30 c C 3.117 176.944 174.090 -0.439 0.000 1.236 30 c CA 1.029 56.832 56.329 -0.875 0.000 1.735 30 c CB -1.236 40.940 42.510 -0.557 0.000 2.031 30 c HN 0.592 nan 8.230 nan 0.000 0.474 31 A N 0.457 123.164 122.820 -0.188 0.000 1.865 31 A HA 0.007 4.327 4.320 0.000 0.000 0.217 31 A C 2.506 179.975 177.584 -0.192 0.000 1.191 31 A CA 2.632 54.588 52.037 -0.135 0.000 0.623 31 A CB -1.348 17.425 19.000 -0.379 0.000 0.826 31 A HN 0.910 nan 8.150 nan 0.000 0.444 32 A N -0.260 122.449 122.820 -0.185 0.000 1.908 32 A HA -0.185 4.135 4.320 0.000 0.000 0.218 32 A C 2.065 179.531 177.584 -0.196 0.000 1.181 32 A CA 2.521 54.510 52.037 -0.079 0.000 0.627 32 A CB -0.457 18.580 19.000 0.063 0.000 0.818 32 A HN 0.520 nan 8.150 nan 0.000 0.445 33 K N -0.479 119.624 120.400 -0.495 0.000 1.991 33 K HA -0.129 4.191 4.320 0.000 0.000 0.212 33 K C 1.345 177.443 176.600 -0.837 0.000 1.049 33 K CA 2.090 57.670 56.287 -1.179 0.000 0.932 33 K CB -0.677 30.783 32.500 -1.733 0.000 0.717 33 K HN 0.377 nan 8.250 nan 0.000 0.441 34 F N 1.196 120.947 119.950 -0.332 0.000 2.456 34 F HA 0.081 4.608 4.527 0.000 0.000 0.298 34 F C 2.145 177.880 175.800 -0.108 0.000 1.104 34 F CA 0.634 58.521 58.000 -0.189 0.000 1.435 34 F CB -0.115 38.794 39.000 -0.151 0.000 1.078 34 F HN 0.094 nan 8.300 nan 0.000 0.546 35 E N -0.084 120.132 120.200 0.027 0.000 2.051 35 E HA -0.074 4.276 4.350 0.000 0.000 0.189 35 E C 1.892 178.508 176.600 0.027 0.000 0.979 35 E CA 1.707 58.144 56.400 0.061 0.000 0.803 35 E CB -0.324 29.421 29.700 0.076 0.000 0.761 35 E HN 0.409 nan 8.360 nan 0.000 0.451 36 S N -0.657 115.027 115.700 -0.026 0.000 2.787 36 S HA 0.116 4.586 4.470 0.000 0.000 0.255 36 S C 0.392 174.961 174.600 -0.050 0.000 1.051 36 S CA 0.062 58.258 58.200 -0.006 0.000 1.124 36 S CB 0.235 63.459 63.200 0.041 0.000 1.104 36 S HN 0.081 nan 8.310 nan 0.000 0.623 37 N N 1.306 119.891 118.700 -0.192 0.000 2.735 37 N HA -0.224 4.517 4.740 0.000 0.000 0.248 37 N C -0.439 174.965 175.510 -0.176 0.000 1.083 37 N CA 0.872 53.723 53.050 -0.331 0.000 0.703 37 N CB -2.374 36.011 38.487 -0.171 0.000 1.005 37 N HN 0.553 nan 8.380 nan 0.000 0.550 38 F N -3.846 116.079 119.950 -0.042 0.000 2.953 38 F HA -0.267 4.260 4.527 0.000 0.000 0.292 38 F C 0.809 176.666 175.800 0.094 0.000 0.747 38 F CA 0.682 58.688 58.000 0.010 0.000 1.222 38 F CB -2.154 36.874 39.000 0.048 0.000 1.457 38 F HN 0.420 nan 8.300 nan 0.000 0.383 39 N N 1.007 119.843 118.700 0.227 0.000 2.439 39 N HA 0.274 5.014 4.740 0.000 0.000 0.249 39 N C 1.209 176.828 175.510 0.182 0.000 1.003 39 N CA 0.651 53.818 53.050 0.196 0.000 0.942 39 N CB 1.144 39.714 38.487 0.137 0.000 1.115 39 N HN 0.227 nan 8.380 nan 0.000 0.505 40 T N 0.280 114.962 114.554 0.212 0.000 3.007 40 T HA -0.125 4.226 4.350 0.000 0.000 0.270 40 T C 1.182 175.953 174.700 0.117 0.000 1.107 40 T CA 1.268 63.467 62.100 0.165 0.000 1.118 40 T CB -0.325 68.667 68.868 0.207 0.000 0.889 40 T HN 0.626 nan 8.240 nan 0.000 0.506 41 H N 0.697 119.833 119.070 0.110 0.000 2.549 41 H HA 0.685 5.241 4.556 0.000 0.000 0.279 41 H C 0.994 176.374 175.328 0.087 0.000 1.018 41 H CA -0.179 55.929 56.048 0.100 0.000 1.175 41 H CB -0.122 29.688 29.762 0.081 0.000 1.485 41 H HN 0.539 nan 8.280 nan 0.000 0.543 42 A N 1.058 123.974 122.820 0.159 0.000 2.540 42 A HA 0.299 4.620 4.320 0.000 0.000 0.239 42 A C 0.360 177.977 177.584 0.056 0.000 1.061 42 A CA 0.655 52.754 52.037 0.104 0.000 0.758 42 A CB -0.184 18.862 19.000 0.077 0.000 0.991 42 A HN 0.469 nan 8.150 nan 0.000 0.502 43 T N 0.489 115.050 114.554 0.011 0.000 2.921 43 T HA 0.658 5.008 4.350 0.000 0.000 0.297 43 T C -1.026 173.609 174.700 -0.109 0.000 1.013 43 T CA -1.046 60.980 62.100 -0.124 0.000 0.990 43 T CB 1.298 70.097 68.868 -0.114 0.000 1.023 43 T HN 0.507 nan 8.240 nan 0.000 0.447 44 N N 1.241 119.848 118.700 -0.154 0.000 2.480 44 N HA 0.537 5.277 4.740 0.000 0.000 0.289 44 N C -0.140 175.313 175.510 -0.094 0.000 1.073 44 N CA -0.613 52.390 53.050 -0.079 0.000 0.885 44 N CB 1.937 40.408 38.487 -0.027 0.000 1.421 44 N HN 0.980 nan 8.380 nan 0.000 0.503 45 R N 1.647 122.109 120.500 -0.064 0.000 2.389 45 R HA 0.350 4.690 4.340 0.000 0.000 0.295 45 R C 0.225 176.517 176.300 -0.013 0.000 1.075 45 R CA -0.308 55.767 56.100 -0.043 0.000 1.005 45 R CB -0.255 30.029 30.300 -0.026 0.000 0.987 45 R HN 0.540 nan 8.270 nan 0.000 0.452 46 N N 0.339 119.039 118.700 0.000 0.000 2.476 46 N HA 0.186 4.926 4.740 0.000 0.000 0.276 46 N C 0.855 176.375 175.510 0.017 0.000 1.204 46 N CA -0.131 52.930 53.050 0.019 0.000 0.974 46 N CB 1.789 40.300 38.487 0.040 0.000 1.204 46 N HN 0.663 nan 8.380 nan 0.000 0.543 47 T N -0.057 114.510 114.554 0.021 0.000 2.770 47 T HA -0.139 4.211 4.350 0.000 0.000 0.263 47 T C 0.918 175.628 174.700 0.017 0.000 1.039 47 T CA 1.372 63.482 62.100 0.017 0.000 1.142 47 T CB -0.447 68.431 68.868 0.017 0.000 0.868 47 T HN 0.648 nan 8.240 nan 0.000 0.435 48 D N 0.124 120.537 120.400 0.023 0.000 2.403 48 D HA 0.121 4.761 4.640 0.000 0.000 0.227 48 D C 1.472 177.777 176.300 0.009 0.000 0.995 48 D CA 1.057 55.068 54.000 0.018 0.000 0.928 48 D CB -1.043 39.776 40.800 0.031 0.000 0.887 48 D HN 0.639 nan 8.370 nan 0.000 0.529 49 G N -0.467 108.340 108.800 0.012 0.000 2.195 49 G HA2 -0.287 3.674 3.960 0.000 0.000 0.246 49 G HA3 -0.287 3.674 3.960 0.000 0.000 0.246 49 G C 0.446 175.357 174.900 0.018 0.000 0.984 49 G CA 0.468 45.574 45.100 0.009 0.000 0.633 49 G HN 0.862 nan 8.290 nan 0.000 0.525 50 S N -0.535 115.181 115.700 0.027 0.000 2.681 50 S HA 0.804 5.274 4.470 0.000 0.000 0.270 50 S C -0.062 174.565 174.600 0.045 0.000 1.209 50 S CA 0.532 58.763 58.200 0.052 0.000 0.988 50 S CB 2.187 65.429 63.200 0.070 0.000 1.006 50 S HN 0.681 nan 8.310 nan 0.000 0.558 51 T N 1.172 115.765 114.554 0.065 0.000 2.900 51 T HA 0.506 4.856 4.350 0.000 0.000 0.295 51 T C -1.707 172.948 174.700 -0.075 0.000 1.044 51 T CA -0.699 61.355 62.100 -0.077 0.000 0.995 51 T CB 1.477 70.213 68.868 -0.221 0.000 1.072 51 T HN 0.622 nan 8.240 nan 0.000 0.473 52 D N 1.316 121.618 120.400 -0.162 0.000 2.168 52 D HA 0.468 5.108 4.640 0.000 0.000 0.246 52 D C -0.985 175.186 176.300 -0.214 0.000 1.050 52 D CA -0.048 53.936 54.000 -0.026 0.000 0.857 52 D CB 1.131 41.962 40.800 0.052 0.000 1.169 52 D HN 0.408 nan 8.370 nan 0.000 0.453 53 Y N 0.258 120.615 120.300 0.095 0.000 2.425 53 Y HA 0.512 5.062 4.550 0.000 0.000 0.344 53 Y C 1.121 177.053 175.900 0.053 0.000 0.969 53 Y CA -0.358 57.779 58.100 0.061 0.000 1.052 53 Y CB 2.173 40.659 38.460 0.044 0.000 1.215 53 Y HN 0.642 nan 8.280 nan 0.000 0.451 54 G N 1.969 110.874 108.800 0.175 0.000 2.693 54 G HA2 -0.322 3.639 3.960 0.000 0.000 0.226 54 G HA3 -0.322 3.639 3.960 0.000 0.000 0.226 54 G C 0.705 175.662 174.900 0.095 0.000 1.354 54 G CA 0.047 45.214 45.100 0.111 0.000 0.873 54 G HN 0.880 nan 8.290 nan 0.000 0.562 55 I N -1.144 119.467 120.570 0.069 0.000 2.335 55 I HA -0.077 4.093 4.170 0.000 0.000 0.251 55 I C 1.811 177.945 176.117 0.027 0.000 1.129 55 I CA 1.435 62.763 61.300 0.046 0.000 1.402 55 I CB -0.084 37.912 38.000 -0.006 0.000 1.069 55 I HN 0.321 nan 8.210 nan 0.000 0.424 56 L N 0.576 121.828 121.223 0.048 0.000 2.857 56 L HA 0.234 4.574 4.340 0.000 0.000 0.249 56 L C 0.307 177.348 176.870 0.286 0.000 1.172 56 L CA 0.298 55.179 54.840 0.068 0.000 0.980 56 L CB -0.611 41.444 42.059 -0.007 0.000 1.299 56 L HN 0.274 nan 8.230 nan 0.000 0.535 57 Q N 0.797 120.725 119.800 0.213 0.000 2.437 57 Q HA -0.212 4.129 4.340 0.000 0.000 0.354 57 Q C 0.006 176.163 176.000 0.262 0.000 1.402 57 Q CA 0.831 56.763 55.803 0.215 0.000 1.020 57 Q CB -1.450 27.406 28.738 0.197 0.000 1.220 57 Q HN 0.400 nan 8.270 nan 0.000 0.368 58 I N 1.177 121.910 120.570 0.272 0.000 2.441 58 I HA 0.067 4.238 4.170 0.000 0.000 0.287 58 I C 1.285 177.609 176.117 0.345 0.000 1.049 58 I CA -0.088 61.370 61.300 0.263 0.000 1.381 58 I CB 0.630 38.761 38.000 0.218 0.000 1.409 58 I HN 0.171 nan 8.210 nan 0.000 0.523 59 N N 4.235 123.171 118.700 0.394 0.000 2.470 59 N HA -0.025 4.716 4.740 0.000 0.000 0.268 59 N C 1.024 176.767 175.510 0.388 0.000 1.136 59 N CA -0.002 53.287 53.050 0.399 0.000 0.961 59 N CB 1.160 39.893 38.487 0.410 0.000 1.067 59 N HN 0.725 nan 8.380 nan 0.000 0.468 60 S N 3.442 119.331 115.700 0.316 0.000 2.555 60 S HA -0.065 4.405 4.470 0.000 0.000 0.230 60 S C 1.627 176.271 174.600 0.072 0.000 0.978 60 S CA 0.382 58.715 58.200 0.222 0.000 0.934 60 S CB 0.072 63.451 63.200 0.299 0.000 0.766 60 S HN 0.711 nan 8.310 nan 0.000 0.533 61 R N -0.832 119.690 120.500 0.036 0.000 2.140 61 R HA 0.192 4.532 4.340 0.000 0.000 0.213 61 R C 1.169 177.175 176.300 -0.490 0.000 1.059 61 R CA 0.905 56.863 56.100 -0.236 0.000 1.000 61 R CB -0.012 30.100 30.300 -0.312 0.000 0.910 61 R HN 0.567 nan 8.270 nan 0.000 0.455 62 W N -2.073 119.070 121.300 -0.262 0.000 2.893 62 W HA 0.230 4.890 4.660 0.001 0.000 0.253 62 W C 1.072 177.169 176.519 -0.704 0.000 1.171 62 W CA -0.454 56.517 57.345 -0.624 0.000 1.480 62 W CB -0.053 28.731 29.460 -1.126 0.000 0.963 62 W HN 0.017 nan 8.180 nan 0.000 0.637 63 W N -0.458 120.985 121.300 0.238 0.000 2.792 63 W HA 0.245 4.905 4.660 0.000 0.000 0.262 63 W C 0.744 177.307 176.519 0.074 0.000 1.212 63 W CA 0.064 57.490 57.345 0.135 0.000 1.433 63 W CB -0.222 29.305 29.460 0.113 0.000 1.004 63 W HN -0.321 nan 8.180 nan 0.000 0.608 64 c N -0.302 118.434 118.600 0.228 0.000 3.080 64 c HA 0.687 5.257 4.570 0.000 0.000 0.307 64 c C -0.618 173.489 174.090 0.028 0.000 1.311 64 c CA -1.260 55.129 56.329 0.101 0.000 1.533 64 c CB 1.068 43.617 42.510 0.066 0.000 1.970 64 c HN 0.160 nan 8.230 nan 0.000 0.467 65 N N 0.815 119.501 118.700 -0.022 0.000 2.408 65 N HA 0.427 5.168 4.740 0.000 0.000 0.280 65 N C 0.129 175.593 175.510 -0.075 0.000 1.002 65 N CA -0.183 52.845 53.050 -0.037 0.000 0.907 65 N CB 1.248 39.715 38.487 -0.033 0.000 1.161 65 N HN 0.858 nan 8.380 nan 0.000 0.488 66 D N 2.184 122.553 120.400 -0.051 0.000 2.398 66 D HA 0.188 4.828 4.640 0.000 0.000 0.210 66 D C 1.030 177.325 176.300 -0.009 0.000 1.094 66 D CA 0.321 54.282 54.000 -0.064 0.000 0.839 66 D CB -0.346 40.464 40.800 0.016 0.000 0.963 66 D HN 0.729 nan 8.370 nan 0.000 0.506 67 G N 1.914 110.708 108.800 -0.009 0.000 2.159 67 G HA2 -0.348 3.612 3.960 0.000 0.000 0.256 67 G HA3 -0.348 3.612 3.960 0.000 0.000 0.256 67 G C 0.781 175.687 174.900 0.009 0.000 0.977 67 G CA 0.380 45.478 45.100 -0.004 0.000 0.652 67 G HN 0.644 nan 8.290 nan 0.000 0.531 68 R N -1.140 119.373 120.500 0.022 0.000 2.518 68 R HA 0.301 4.641 4.340 0.000 0.000 0.419 68 R C -0.471 175.841 176.300 0.019 0.000 0.902 68 R CA 0.171 56.285 56.100 0.024 0.000 1.146 68 R CB -0.062 30.263 30.300 0.042 0.000 1.652 68 R HN 0.191 nan 8.270 nan 0.000 0.555 69 T N 3.223 117.781 114.554 0.007 0.000 2.788 69 T HA 0.383 4.733 4.350 0.000 0.000 0.296 69 T C -2.602 172.068 174.700 -0.049 0.000 1.009 69 T CA -1.548 60.545 62.100 -0.012 0.000 0.949 69 T CB 1.935 70.802 68.868 -0.002 0.000 0.946 69 T HN -0.011 nan 8.240 nan 0.000 0.453 70 P HA 0.283 nan 4.420 nan 0.000 0.264 70 P C 0.918 178.149 177.300 -0.115 0.000 1.193 70 P CA 0.517 63.575 63.100 -0.070 0.000 0.763 70 P CB 0.286 31.952 31.700 -0.056 0.000 0.810 71 G N 2.134 110.859 108.800 -0.125 0.000 2.295 71 G HA2 -0.247 3.713 3.960 0.000 0.000 0.287 71 G HA3 -0.247 3.713 3.960 0.000 0.000 0.287 71 G C 0.340 175.095 174.900 -0.243 0.000 1.055 71 G CA 0.135 45.129 45.100 -0.177 0.000 0.922 71 G HN 0.710 nan 8.290 nan 0.000 0.503 72 S N -0.866 114.718 115.700 -0.192 0.000 2.510 72 S HA 0.395 4.865 4.470 0.000 0.000 0.279 72 S C 1.634 176.111 174.600 -0.205 0.000 1.284 72 S CA 0.212 58.289 58.200 -0.206 0.000 1.059 72 S CB 0.549 63.679 63.200 -0.116 0.000 0.901 72 S HN 0.460 nan 8.310 nan 0.000 0.491 73 K N 3.418 123.654 120.400 -0.274 0.000 2.361 73 K HA 0.071 4.391 4.320 0.000 0.000 0.196 73 K C 0.598 177.121 176.600 -0.130 0.000 1.039 73 K CA 0.139 56.294 56.287 -0.220 0.000 1.001 73 K CB -0.236 32.090 32.500 -0.291 0.000 0.795 73 K HN 0.882 nan 8.250 nan 0.000 0.495 74 N N 1.502 120.139 118.700 -0.105 0.000 2.678 74 N HA -0.200 4.541 4.740 0.000 0.000 0.268 74 N C 0.331 175.853 175.510 0.019 0.000 1.010 74 N CA -0.480 52.559 53.050 -0.018 0.000 0.784 74 N CB -0.138 38.338 38.487 -0.019 0.000 0.905 74 N HN 0.034 nan 8.380 nan 0.000 0.552 75 L N 0.004 121.241 121.223 0.023 0.000 2.275 75 L HA -0.052 4.288 4.340 0.000 0.000 0.215 75 L C 2.195 179.211 176.870 0.243 0.000 1.119 75 L CA 1.133 56.035 54.840 0.103 0.000 0.790 75 L CB -0.670 41.363 42.059 -0.043 0.000 0.919 75 L HN 0.632 nan 8.230 nan 0.000 0.443 76 c N -1.089 117.690 118.600 0.298 0.000 2.594 76 c HA 0.111 4.681 4.570 0.000 0.000 0.265 76 c C 1.364 175.524 174.090 0.117 0.000 1.351 76 c CA -0.298 56.164 56.329 0.222 0.000 1.744 76 c CB -1.580 41.061 42.510 0.219 0.000 1.890 76 c HN 0.737 nan 8.230 nan 0.000 0.551 77 N N 0.604 119.359 118.700 0.091 0.000 2.681 77 N HA -0.204 4.536 4.740 0.000 0.000 0.259 77 N C -0.739 174.791 175.510 0.032 0.000 1.066 77 N CA 0.327 53.405 53.050 0.046 0.000 0.717 77 N CB -0.775 37.737 38.487 0.041 0.000 0.885 77 N HN 0.673 nan 8.380 nan 0.000 0.547 78 I N 0.451 121.038 120.570 0.029 0.000 2.908 78 I HA 0.473 4.643 4.170 0.000 0.000 0.300 78 I C -2.547 173.559 176.117 -0.019 0.000 1.385 78 I CA -2.009 59.294 61.300 0.006 0.000 1.004 78 I CB 2.387 40.395 38.000 0.012 0.000 1.309 78 I HN -0.094 nan 8.210 nan 0.000 0.449 79 P HA 0.193 nan 4.420 nan 0.000 0.275 79 P C 0.435 177.652 177.300 -0.140 0.000 1.227 79 P CA -0.223 62.827 63.100 -0.083 0.000 0.781 79 P CB 0.928 32.585 31.700 -0.072 0.000 0.906 80 c N 1.334 119.780 118.600 -0.256 0.000 2.411 80 c HA -0.141 4.430 4.570 0.000 0.000 0.279 80 c C 2.874 176.687 174.090 -0.460 0.000 1.288 80 c CA 1.811 57.840 56.329 -0.500 0.000 1.764 80 c CB -1.877 39.965 42.510 -1.114 0.000 1.974 80 c HN 0.712 nan 8.230 nan 0.000 0.498 81 S N 1.955 117.463 115.700 -0.320 0.000 2.419 81 S HA -0.136 4.335 4.470 0.000 0.000 0.235 81 S C 1.870 176.401 174.600 -0.115 0.000 1.019 81 S CA 1.390 59.484 58.200 -0.177 0.000 0.982 81 S CB -0.504 62.638 63.200 -0.097 0.000 0.789 81 S HN 0.664 nan 8.310 nan 0.000 0.490 82 A N 1.431 124.192 122.820 -0.099 0.000 2.121 82 A HA 0.286 4.607 4.320 0.000 0.000 0.218 82 A C 2.081 179.636 177.584 -0.048 0.000 1.154 82 A CA 0.842 52.844 52.037 -0.057 0.000 0.679 82 A CB -0.632 18.342 19.000 -0.043 0.000 0.795 82 A HN 0.591 nan 8.150 nan 0.000 0.458 83 L N -0.934 120.252 121.223 -0.061 0.000 2.591 83 L HA 0.139 4.479 4.340 0.000 0.000 0.228 83 L C 1.123 177.979 176.870 -0.023 0.000 1.133 83 L CA 0.164 54.992 54.840 -0.020 0.000 0.880 83 L CB -0.102 41.967 42.059 0.016 0.000 1.033 83 L HN 0.320 nan 8.230 nan 0.000 0.450 84 L N -0.679 120.497 121.223 -0.079 0.000 2.700 84 L HA 0.147 4.487 4.340 0.000 0.000 0.234 84 L C 1.174 177.982 176.870 -0.103 0.000 1.156 84 L CA -0.208 54.522 54.840 -0.184 0.000 0.946 84 L CB 0.075 41.899 42.059 -0.392 0.000 1.216 84 L HN 0.197 nan 8.230 nan 0.000 0.493 85 S N -1.426 114.264 115.700 -0.017 0.000 2.672 85 S HA 0.159 4.629 4.470 0.000 0.000 0.276 85 S C 1.399 176.048 174.600 0.080 0.000 1.207 85 S CA -0.033 58.190 58.200 0.038 0.000 1.002 85 S CB 1.668 64.886 63.200 0.030 0.000 0.998 85 S HN 0.254 nan 8.310 nan 0.000 0.542 86 S N -0.079 115.681 115.700 0.099 0.000 2.419 86 S HA -0.094 4.376 4.470 0.000 0.000 0.233 86 S C 0.432 175.139 174.600 0.178 0.000 1.016 86 S CA 0.891 59.172 58.200 0.135 0.000 0.974 86 S CB -0.824 62.415 63.200 0.065 0.000 0.786 86 S HN 0.878 nan 8.310 nan 0.000 0.492 87 D N 1.955 122.418 120.400 0.104 0.000 2.325 87 D HA 0.164 4.804 4.640 0.000 0.000 0.251 87 D C 1.047 177.374 176.300 0.045 0.000 1.196 87 D CA -0.597 53.451 54.000 0.081 0.000 0.866 87 D CB 0.499 41.321 40.800 0.037 0.000 1.101 87 D HN 0.455 nan 8.370 nan 0.000 0.476 88 I N 0.743 121.319 120.570 0.009 0.000 3.564 88 I HA -0.015 4.155 4.170 0.000 0.000 0.294 88 I C 1.135 177.197 176.117 -0.091 0.000 1.289 88 I CA -0.141 61.112 61.300 -0.078 0.000 1.325 88 I CB -0.373 37.498 38.000 -0.215 0.000 1.039 88 I HN 0.150 nan 8.210 nan 0.000 0.474 89 T N 1.973 116.486 114.554 -0.069 0.000 2.635 89 T HA -0.225 4.125 4.350 0.000 0.000 0.267 89 T C 2.185 176.836 174.700 -0.083 0.000 1.040 89 T CA 2.091 64.141 62.100 -0.084 0.000 1.156 89 T CB -0.349 68.482 68.868 -0.062 0.000 0.863 89 T HN 0.632 nan 8.240 nan 0.000 0.430 90 A N 1.240 124.027 122.820 -0.056 0.000 1.902 90 A HA -0.089 4.231 4.320 0.000 0.000 0.217 90 A C 2.646 180.201 177.584 -0.048 0.000 1.181 90 A CA 1.955 53.965 52.037 -0.045 0.000 0.623 90 A CB -0.903 18.080 19.000 -0.029 0.000 0.818 90 A HN 0.436 nan 8.150 nan 0.000 0.443 91 S N -0.506 115.164 115.700 -0.049 0.000 2.368 91 S HA -0.125 4.345 4.470 0.000 0.000 0.225 91 S C 1.881 176.428 174.600 -0.088 0.000 1.030 91 S CA 1.452 59.629 58.200 -0.039 0.000 0.999 91 S CB -0.395 62.783 63.200 -0.037 0.000 0.844 91 S HN 0.354 nan 8.310 nan 0.000 0.459 92 V N 2.712 122.536 119.914 -0.150 0.000 2.427 92 V HA -0.133 3.987 4.120 0.000 0.000 0.248 92 V C 2.093 178.032 176.094 -0.259 0.000 1.051 92 V CA 1.437 63.586 62.300 -0.252 0.000 1.048 92 V CB -0.747 30.893 31.823 -0.306 0.000 0.666 92 V HN 0.404 nan 8.190 nan 0.000 0.456 93 N N -0.521 118.071 118.700 -0.180 0.000 2.142 93 N HA -0.164 4.577 4.740 0.000 0.000 0.186 93 N C 1.854 177.293 175.510 -0.118 0.000 1.023 93 N CA 1.725 54.680 53.050 -0.157 0.000 0.852 93 N CB -0.786 37.641 38.487 -0.099 0.000 0.998 93 N HN 0.553 nan 8.380 nan 0.000 0.424 94 c N 0.766 119.321 118.600 -0.075 0.000 2.457 94 c HA 0.202 4.772 4.570 0.000 0.000 0.278 94 c C 2.711 176.746 174.090 -0.092 0.000 1.309 94 c CA 0.913 57.215 56.329 -0.045 0.000 1.735 94 c CB -1.199 41.317 42.510 0.010 0.000 1.992 94 c HN 0.450 nan 8.230 nan 0.000 0.493 95 A N 0.404 123.194 122.820 -0.049 0.000 1.933 95 A HA -0.165 4.155 4.320 0.000 0.000 0.218 95 A C 2.221 179.820 177.584 0.026 0.000 1.175 95 A CA 1.740 53.842 52.037 0.108 0.000 0.628 95 A CB -0.594 18.450 19.000 0.073 0.000 0.814 95 A HN 0.751 nan 8.150 nan 0.000 0.444 96 K N -0.134 120.141 120.400 -0.209 0.000 2.063 96 K HA -0.176 4.145 4.320 0.000 0.000 0.208 96 K C 2.084 178.694 176.600 0.017 0.000 1.048 96 K CA 1.763 57.867 56.287 -0.306 0.000 0.928 96 K CB -0.182 31.954 32.500 -0.608 0.000 0.713 96 K HN 0.455 nan 8.250 nan 0.000 0.442 97 K N 0.687 121.068 120.400 -0.032 0.000 2.026 97 K HA -0.097 4.224 4.320 0.000 0.000 0.208 97 K C 2.142 178.713 176.600 -0.050 0.000 1.048 97 K CA 1.325 57.622 56.287 0.018 0.000 0.929 97 K CB -0.172 32.352 32.500 0.040 0.000 0.713 97 K HN 0.098 nan 8.250 nan 0.000 0.439 98 I N 0.938 121.321 120.570 -0.313 0.000 2.226 98 I HA -0.260 3.910 4.170 0.000 0.000 0.245 98 I C 2.288 178.287 176.117 -0.198 0.000 1.100 98 I CA 1.168 62.098 61.300 -0.617 0.000 1.374 98 I CB -0.270 37.094 38.000 -1.060 0.000 1.057 98 I HN 0.152 nan 8.210 nan 0.000 0.413 99 A N 0.176 123.043 122.820 0.078 0.000 2.169 99 A HA -0.082 4.238 4.320 0.000 0.000 0.212 99 A C 2.319 180.032 177.584 0.214 0.000 1.153 99 A CA 1.122 53.288 52.037 0.214 0.000 0.756 99 A CB -0.517 18.775 19.000 0.486 0.000 0.813 99 A HN 0.499 nan 8.150 nan 0.000 0.471 100 S N -0.216 115.605 115.700 0.201 0.000 2.515 100 S HA 0.196 4.666 4.470 0.000 0.000 0.231 100 S C 1.190 175.846 174.600 0.093 0.000 0.987 100 S CA 0.393 58.682 58.200 0.149 0.000 0.936 100 S CB -0.719 62.582 63.200 0.170 0.000 0.766 100 S HN 0.635 nan 8.310 nan 0.000 0.528 101 G N 0.171 109.019 108.800 0.079 0.000 2.594 101 G HA2 0.435 4.395 3.960 0.000 0.000 0.243 101 G HA3 0.435 4.395 3.960 0.000 0.000 0.243 101 G C 0.996 175.925 174.900 0.049 0.000 1.229 101 G CA -0.360 44.778 45.100 0.063 0.000 0.843 101 G HN 0.351 nan 8.290 nan 0.000 0.578 102 G N 0.239 109.062 108.800 0.038 0.000 2.479 102 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 102 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 102 G C 1.323 176.245 174.900 0.037 0.000 1.115 102 G CA 0.665 45.785 45.100 0.033 0.000 0.757 102 G HN 0.544 nan 8.290 nan 0.000 0.560 103 N N 0.923 119.638 118.700 0.025 0.000 2.336 103 N HA 0.128 4.868 4.740 0.000 0.000 0.189 103 N C 1.781 177.313 175.510 0.037 0.000 1.113 103 N CA 0.766 53.833 53.050 0.028 0.000 0.858 103 N CB 0.347 38.832 38.487 -0.003 0.000 0.970 103 N HN 0.394 nan 8.380 nan 0.000 0.471 104 G N 2.187 111.014 108.800 0.046 0.000 2.634 104 G HA2 -0.380 3.580 3.960 0.000 0.000 0.309 104 G HA3 -0.380 3.580 3.960 0.000 0.000 0.309 104 G C 0.949 175.743 174.900 -0.177 0.000 1.265 104 G CA 0.597 45.727 45.100 0.050 0.000 0.998 104 G HN 0.257 nan 8.290 nan 0.000 0.551 105 M N 1.447 120.689 119.600 -0.597 0.000 2.549 105 M HA -0.018 4.463 4.480 0.000 0.000 0.260 105 M C 2.139 178.215 176.300 -0.373 0.000 1.076 105 M CA 0.908 55.644 55.300 -0.939 0.000 1.090 105 M CB -0.470 30.607 32.600 -2.538 0.000 1.418 105 M HN 0.477 nan 8.290 nan 0.000 0.486 106 N N 1.033 119.679 118.700 -0.090 0.000 2.430 106 N HA -0.100 4.640 4.740 0.000 0.000 0.186 106 N C 1.596 177.125 175.510 0.030 0.000 1.032 106 N CA 1.184 54.333 53.050 0.165 0.000 0.893 106 N CB -0.037 38.542 38.487 0.154 0.000 0.957 106 N HN 0.361 nan 8.380 nan 0.000 0.442 107 A N 0.150 122.867 122.820 -0.172 0.000 2.070 107 A HA -0.111 4.209 4.320 0.000 0.000 0.220 107 A C 0.634 177.950 177.584 -0.447 0.000 1.159 107 A CA 0.546 52.340 52.037 -0.404 0.000 0.656 107 A CB -0.191 18.375 19.000 -0.724 0.000 0.800 107 A HN 0.282 nan 8.150 nan 0.000 0.453 108 W N 0.271 121.543 121.300 -0.046 0.000 2.308 108 W HA 0.383 5.044 4.660 0.000 0.000 0.311 108 W C 0.669 177.244 176.519 0.094 0.000 1.088 108 W CA -0.892 56.459 57.345 0.010 0.000 1.309 108 W CB 1.051 30.497 29.460 -0.023 0.000 1.229 108 W HN -0.002 nan 8.180 nan 0.000 0.427 109 V N 3.772 123.807 119.914 0.201 0.000 2.332 109 V HA -0.338 3.782 4.120 0.000 0.000 0.248 109 V C 2.297 178.476 176.094 0.141 0.000 1.055 109 V CA 2.625 65.010 62.300 0.142 0.000 1.038 109 V CB -1.142 30.729 31.823 0.081 0.000 0.651 109 V HN 0.686 nan 8.190 nan 0.000 0.450 110 A N -0.888 122.039 122.820 0.179 0.000 1.933 110 A HA -0.271 4.049 4.320 0.000 0.000 0.218 110 A C 1.943 179.592 177.584 0.108 0.000 1.175 110 A CA 1.871 53.981 52.037 0.120 0.000 0.628 110 A CB -0.856 18.242 19.000 0.163 0.000 0.814 110 A HN 0.751 nan 8.150 nan 0.000 0.444 111 W N 0.479 121.802 121.300 0.038 0.000 2.354 111 W HA -0.173 4.487 4.660 0.000 0.000 0.315 111 W C 2.405 178.904 176.519 -0.032 0.000 1.206 111 W CA 2.047 59.373 57.345 -0.032 0.000 1.290 111 W CB -0.265 29.151 29.460 -0.074 0.000 1.152 111 W HN 0.265 nan 8.180 nan 0.000 0.489 112 R N 0.151 120.691 120.500 0.068 0.000 2.096 112 R HA -0.236 4.104 4.340 0.000 0.000 0.240 112 R C 1.972 178.114 176.300 -0.264 0.000 1.139 112 R CA 2.229 58.249 56.100 -0.134 0.000 0.952 112 R CB -0.540 29.828 30.300 0.114 0.000 0.854 112 R HN 0.220 nan 8.270 nan 0.000 0.436 113 N N -0.272 118.323 118.700 -0.174 0.000 2.173 113 N HA -0.078 4.662 4.740 0.000 0.000 0.184 113 N C 1.468 176.815 175.510 -0.271 0.000 1.025 113 N CA 1.178 54.117 53.050 -0.186 0.000 0.852 113 N CB -0.020 38.392 38.487 -0.124 0.000 0.998 113 N HN 0.183 nan 8.380 nan 0.000 0.427 114 R N -0.750 119.543 120.500 -0.345 0.000 2.282 114 R HA 0.311 4.651 4.340 0.000 0.000 0.195 114 R C 1.406 177.497 176.300 -0.348 0.000 0.909 114 R CA 0.162 55.984 56.100 -0.464 0.000 1.039 114 R CB -0.261 29.453 30.300 -0.977 0.000 1.015 114 R HN 0.271 nan 8.270 nan 0.000 0.513 115 c N 0.651 119.004 118.600 -0.411 0.000 2.464 115 c HA 0.214 4.784 4.570 0.000 0.000 0.348 115 c C 1.268 175.031 174.090 -0.546 0.000 1.367 115 c CA -0.574 55.518 56.329 -0.395 0.000 2.012 115 c CB 0.114 42.351 42.510 -0.456 0.000 2.434 115 c HN 0.290 nan 8.230 nan 0.000 0.536 116 K N 1.236 121.029 120.400 -1.013 0.000 2.511 116 K HA 0.300 4.620 4.320 0.000 0.000 0.280 116 K C 1.113 177.500 176.600 -0.356 0.000 1.008 116 K CA 1.241 57.023 56.287 -0.842 0.000 1.050 116 K CB -0.164 31.685 32.500 -1.086 0.000 0.889 116 K HN 0.627 nan 8.250 nan 0.000 0.484 117 G N 2.504 111.196 108.800 -0.180 0.000 2.155 117 G HA2 -0.300 3.661 3.960 0.000 0.000 0.257 117 G HA3 -0.300 3.661 3.960 0.000 0.000 0.257 117 G C 0.145 175.013 174.900 -0.053 0.000 0.983 117 G CA 0.807 45.856 45.100 -0.086 0.000 0.676 117 G HN 0.874 nan 8.290 nan 0.000 0.528 118 T N -3.021 111.506 114.554 -0.045 0.000 2.922 118 T HA 0.566 4.916 4.350 0.000 0.000 0.281 118 T C -0.119 174.617 174.700 0.060 0.000 1.005 118 T CA 0.135 62.242 62.100 0.012 0.000 0.982 118 T CB 2.031 70.922 68.868 0.038 0.000 1.158 118 T HN 0.043 nan 8.240 nan 0.000 0.566 119 D N 1.194 121.643 120.400 0.082 0.000 2.545 119 D HA 0.133 4.773 4.640 0.000 0.000 0.227 119 D C 1.607 177.995 176.300 0.147 0.000 1.150 119 D CA -0.375 53.688 54.000 0.105 0.000 1.046 119 D CB -0.325 40.521 40.800 0.076 0.000 1.098 119 D HN 0.525 nan 8.370 nan 0.000 0.502 120 V N 1.071 121.064 119.914 0.132 0.000 2.913 120 V HA -0.169 3.951 4.120 0.000 0.000 0.260 120 V C 1.562 177.744 176.094 0.147 0.000 1.098 120 V CA 1.272 63.703 62.300 0.219 0.000 1.121 120 V CB -1.111 30.802 31.823 0.150 0.000 0.714 120 V HN 0.431 nan 8.190 nan 0.000 0.487 121 H N 1.163 120.334 119.070 0.169 0.000 2.489 121 H HA 0.203 4.759 4.556 0.000 0.000 0.293 121 H C 2.386 177.760 175.328 0.077 0.000 1.066 121 H CA 1.354 57.477 56.048 0.124 0.000 1.305 121 H CB -0.161 29.648 29.762 0.078 0.000 1.386 121 H HN 0.576 nan 8.280 nan 0.000 0.551 122 A N 0.224 123.101 122.820 0.096 0.000 2.019 122 A HA -0.178 4.142 4.320 0.000 0.000 0.219 122 A C 1.439 178.895 177.584 -0.214 0.000 1.164 122 A CA 1.148 53.120 52.037 -0.108 0.000 0.644 122 A CB -0.821 18.024 19.000 -0.258 0.000 0.805 122 A HN 0.547 nan 8.150 nan 0.000 0.449 123 W N 0.010 121.366 121.300 0.093 0.000 2.465 123 W HA 0.044 4.704 4.660 0.000 0.000 0.268 123 W C 1.674 178.243 176.519 0.083 0.000 1.242 123 W CA 1.057 58.458 57.345 0.093 0.000 1.248 123 W CB -0.154 29.365 29.460 0.099 0.000 1.118 123 W HN 0.520 nan 8.180 nan 0.000 0.587 124 I N -2.590 118.113 120.570 0.222 0.000 4.154 124 I HA 0.342 4.512 4.170 0.000 0.000 0.334 124 I C 0.959 177.140 176.117 0.107 0.000 1.371 124 I CA -0.592 60.807 61.300 0.165 0.000 1.110 124 I CB -0.256 37.848 38.000 0.174 0.000 1.085 124 I HN -0.333 nan 8.210 nan 0.000 0.398 125 R N 2.185 122.732 120.500 0.078 0.000 2.522 125 R HA 0.320 4.661 4.340 0.000 0.000 0.284 125 R C 1.243 177.558 176.300 0.024 0.000 1.032 125 R CA 1.413 57.538 56.100 0.041 0.000 1.049 125 R CB 0.307 30.614 30.300 0.012 0.000 0.956 125 R HN 0.583 nan 8.270 nan 0.000 0.422 126 G N 2.564 111.377 108.800 0.022 0.000 2.179 126 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 126 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 126 G C 0.105 175.019 174.900 0.024 0.000 0.977 126 G CA 0.131 45.241 45.100 0.017 0.000 0.641 126 G HN 0.662 nan 8.290 nan 0.000 0.533 127 c N 0.025 118.646 118.600 0.034 0.000 2.403 127 c HA 0.917 5.487 4.570 0.000 0.000 0.361 127 c C 1.681 175.787 174.090 0.027 0.000 1.274 127 c CA 0.119 56.468 56.329 0.034 0.000 2.433 127 c CB 0.437 42.974 42.510 0.044 0.000 2.323 127 c HN 1.116 nan 8.230 nan 0.000 0.614 128 R N 0.000 120.513 120.500 0.021 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.110 56.100 0.017 0.000 0.921 128 R CB 0.000 nan 30.300 nan 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535