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 3izs_1_h DATA FIRST_RESID 1 DATA SEQUENCE MASLPHPKIV KKHTKKFKRH HSDRYHRVAE NWRKQKGIDS VVRRRFRGNI DATA SEQUENCE SQPKIGYGSN KKTKFLSPSG HKTFLVANVK DLETLTMHTK TYAAEIAHNI DATA SEQUENCE SAKNRVVILA RAKALGIKVT NPKGRLALEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 A N 0.686 123.493 122.820 -0.023 0.000 2.448 2 A HA 0.324 4.644 4.320 0.000 0.000 0.239 2 A C 0.873 178.439 177.584 -0.030 0.000 1.080 2 A CA 0.422 52.444 52.037 -0.025 0.000 0.779 2 A CB 0.098 19.086 19.000 -0.021 0.000 1.026 2 A HN 0.544 nan 8.150 nan 0.000 0.499 3 S N 0.814 116.497 115.700 -0.029 0.000 2.603 3 S HA -0.031 4.439 4.470 0.000 0.000 0.229 3 S C 1.541 176.141 174.600 0.000 0.000 0.972 3 S CA 0.505 58.690 58.200 -0.025 0.000 0.935 3 S CB -0.541 62.623 63.200 -0.059 0.000 0.769 3 S HN 0.564 nan 8.310 nan 0.000 0.536 4 L N 1.187 122.404 121.223 -0.009 0.000 2.127 4 L HA -0.090 4.250 4.340 0.000 0.000 0.211 4 L C -0.917 175.951 176.870 -0.003 0.000 1.089 4 L CA 1.102 55.939 54.840 -0.006 0.000 0.757 4 L CB -1.835 40.212 42.059 -0.021 0.000 0.899 4 L HN 0.176 nan 8.230 nan 0.000 0.434 5 P HA -0.191 nan 4.420 nan 0.000 0.223 5 P C 1.424 178.727 177.300 0.005 0.000 1.144 5 P CA 1.189 64.278 63.100 -0.019 0.000 0.783 5 P CB -0.155 31.524 31.700 -0.036 0.000 0.771 6 H N -0.081 118.959 119.070 -0.050 0.000 2.353 6 H HA -0.001 4.555 4.556 0.000 0.000 0.300 6 H C -0.802 174.498 175.328 -0.046 0.000 1.090 6 H CA 1.753 57.774 56.048 -0.045 0.000 1.327 6 H CB -1.208 28.531 29.762 -0.038 0.000 1.383 6 H HN 0.066 nan 8.280 nan 0.000 0.508 7 P HA -0.140 nan 4.420 nan 0.000 0.216 7 P C 1.722 178.995 177.300 -0.046 0.000 1.150 7 P CA 1.801 64.907 63.100 0.011 0.000 0.837 7 P CB -0.186 31.522 31.700 0.014 0.000 0.786 8 K N -0.138 120.230 120.400 -0.054 0.000 2.025 8 K HA -0.128 4.192 4.320 0.000 0.000 0.207 8 K C 2.083 178.624 176.600 -0.098 0.000 1.049 8 K CA 1.277 57.519 56.287 -0.075 0.000 0.933 8 K CB -0.745 31.712 32.500 -0.072 0.000 0.714 8 K HN 0.042 nan 8.250 nan 0.000 0.438 9 I N 0.999 121.500 120.570 -0.115 0.000 2.226 9 I HA -0.268 3.902 4.170 0.000 0.000 0.245 9 I C 2.114 178.132 176.117 -0.165 0.000 1.100 9 I CA 0.947 62.160 61.300 -0.144 0.000 1.374 9 I CB 0.102 38.010 38.000 -0.154 0.000 1.057 9 I HN 0.030 nan 8.210 nan 0.000 0.413 10 V N 0.614 120.425 119.914 -0.172 0.000 2.358 10 V HA -0.285 3.835 4.120 0.000 0.000 0.246 10 V C 2.358 178.379 176.094 -0.122 0.000 1.047 10 V CA 1.807 64.016 62.300 -0.150 0.000 1.035 10 V CB -0.648 31.104 31.823 -0.118 0.000 0.658 10 V HN 0.388 nan 8.190 nan 0.000 0.452 11 K N 0.132 120.469 120.400 -0.104 0.000 1.965 11 K HA -0.140 4.180 4.320 0.000 0.000 0.220 11 K C 0.683 177.194 176.600 -0.148 0.000 1.046 11 K CA 1.542 57.778 56.287 -0.085 0.000 0.974 11 K CB 0.021 32.487 32.500 -0.056 0.000 0.738 11 K HN 0.368 nan 8.250 nan 0.000 0.444 12 K N -1.909 118.387 120.400 -0.173 0.000 1.889 12 K HA -0.197 4.123 4.320 0.000 0.000 0.830 12 K C -0.821 175.711 176.600 -0.113 0.000 2.106 12 K CA 0.923 57.055 56.287 -0.257 0.000 1.379 12 K CB -0.883 31.271 32.500 -0.577 0.000 2.598 12 K HN 0.468 nan 8.250 nan 0.000 0.232 13 H N 0.119 119.176 119.070 -0.023 0.000 2.641 13 H HA 0.169 4.725 4.556 0.000 0.000 0.295 13 H C -0.256 174.877 175.328 -0.326 0.000 1.070 13 H CA 0.211 56.205 56.048 -0.089 0.000 1.257 13 H CB 1.523 31.373 29.762 0.147 0.000 1.393 13 H HN 0.389 nan 8.280 nan 0.000 0.464 14 T N 3.041 117.444 114.554 -0.252 0.000 3.607 14 T HA 0.016 4.366 4.350 0.000 0.000 0.225 14 T C 1.664 176.302 174.700 -0.104 0.000 0.904 14 T CA -0.179 61.799 62.100 -0.203 0.000 0.962 14 T CB -0.506 68.266 68.868 -0.160 0.000 1.221 14 T HN 0.489 nan 8.240 nan 0.000 0.641 15 K N 2.611 123.005 120.400 -0.010 0.000 2.062 15 K HA 0.050 4.370 4.320 0.000 0.000 0.205 15 K C 0.396 177.038 176.600 0.070 0.000 1.051 15 K CA 1.127 57.509 56.287 0.157 0.000 0.941 15 K CB -0.104 32.629 32.500 0.388 0.000 0.719 15 K HN 0.527 nan 8.250 nan 0.000 0.440 16 K N -0.130 120.225 120.400 -0.074 0.000 4.685 16 K HA -0.123 4.197 4.320 0.000 0.000 0.926 16 K C -1.580 175.079 176.600 0.098 0.000 1.632 16 K CA 0.295 56.546 56.287 -0.060 0.000 1.408 16 K CB -1.681 30.823 32.500 0.007 0.000 2.811 16 K HN 0.165 nan 8.250 nan 0.000 0.212 17 F N 5.042 124.961 119.950 -0.052 0.000 2.377 17 F HA 0.233 4.760 4.527 0.000 0.000 0.360 17 F C 0.983 176.879 175.800 0.160 0.000 1.147 17 F CA -0.748 57.196 58.000 -0.094 0.000 1.170 17 F CB 0.888 39.563 39.000 -0.542 0.000 1.339 17 F HN 0.255 nan 8.300 nan 0.000 0.552 18 K N 3.703 124.374 120.400 0.451 0.000 2.166 18 K HA 0.424 4.744 4.320 0.000 0.000 0.245 18 K C 0.205 177.085 176.600 0.467 0.000 0.967 18 K CA -0.892 55.617 56.287 0.371 0.000 0.863 18 K CB 1.292 33.925 32.500 0.222 0.000 1.107 18 K HN 0.562 nan 8.250 nan 0.000 0.436 19 R N 1.878 122.515 120.500 0.229 0.000 2.465 19 R HA -0.200 4.140 4.340 0.000 0.000 0.273 19 R C -0.428 175.959 176.300 0.146 0.000 0.952 19 R CA 1.373 57.501 56.100 0.045 0.000 1.103 19 R CB -0.092 30.202 30.300 -0.011 0.000 0.861 19 R HN 0.604 nan 8.270 nan 0.000 0.425 20 H N 1.729 120.779 119.070 -0.034 0.000 3.155 20 H HA 0.009 4.565 4.556 -0.000 0.000 0.328 20 H C -0.774 174.559 175.328 0.008 0.000 1.059 20 H CA -0.508 55.543 56.048 0.004 0.000 1.378 20 H CB 0.522 30.302 29.762 0.031 0.000 1.998 20 H HN 0.904 nan 8.280 nan 0.000 0.480 21 H N 2.270 121.148 119.070 -0.320 0.000 2.731 21 H HA -0.205 4.351 4.556 -0.000 0.000 0.305 21 H C 0.691 175.902 175.328 -0.196 0.000 1.132 21 H CA 1.378 57.261 56.048 -0.275 0.000 1.148 21 H CB -0.946 28.678 29.762 -0.230 0.000 1.379 21 H HN 0.544 nan 8.280 nan 0.000 0.398 22 S N -0.627 115.040 115.700 -0.054 0.000 2.371 22 S HA -0.131 4.339 4.470 0.000 0.000 0.224 22 S C 1.905 176.428 174.600 -0.128 0.000 1.029 22 S CA 1.358 59.523 58.200 -0.059 0.000 0.978 22 S CB -0.025 63.177 63.200 0.004 0.000 0.833 22 S HN 0.824 nan 8.310 nan 0.000 0.466 23 D N 0.458 120.767 120.400 -0.152 0.000 2.312 23 D HA -0.108 4.532 4.640 0.000 0.000 0.211 23 D C 1.835 177.994 176.300 -0.235 0.000 0.964 23 D CA 0.638 54.535 54.000 -0.171 0.000 0.877 23 D CB -0.184 40.540 40.800 -0.126 0.000 0.924 23 D HN 0.536 nan 8.370 nan 0.000 0.515 24 R N -0.744 119.589 120.500 -0.277 0.000 2.062 24 R HA -0.015 4.325 4.340 0.000 0.000 0.229 24 R C -0.046 176.133 176.300 -0.200 0.000 1.128 24 R CA 0.747 56.664 56.100 -0.305 0.000 0.960 24 R CB -0.742 29.259 30.300 -0.498 0.000 0.855 24 R HN 0.120 nan 8.270 nan 0.000 0.432 25 Y N 0.947 121.142 120.300 -0.174 0.000 2.364 25 Y HA 0.271 4.821 4.550 -0.000 0.000 0.340 25 Y C 0.555 176.462 175.900 0.011 0.000 0.975 25 Y CA -2.282 55.795 58.100 -0.038 0.000 1.089 25 Y CB 1.502 39.935 38.460 -0.045 0.000 1.192 25 Y HN 0.063 nan 8.280 nan 0.000 0.454 26 H N 1.133 120.299 119.070 0.159 0.000 2.387 26 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 26 H C 2.065 177.438 175.328 0.075 0.000 1.090 26 H CA 1.959 58.054 56.048 0.078 0.000 1.332 26 H CB 0.313 30.100 29.762 0.042 0.000 1.386 26 H HN 0.540 nan 8.280 nan 0.000 0.516 27 R N 0.531 121.159 120.500 0.213 0.000 2.075 27 R HA -0.027 4.313 4.340 0.000 0.000 0.232 27 R C 0.114 176.495 176.300 0.136 0.000 1.126 27 R CA 0.401 56.579 56.100 0.129 0.000 0.963 27 R CB -0.034 30.337 30.300 0.118 0.000 0.858 27 R HN 0.058 nan 8.270 nan 0.000 0.435 28 V N 2.164 122.188 119.914 0.184 0.000 2.557 28 V HA 0.006 4.126 4.120 0.000 0.000 0.301 28 V C 0.520 176.657 176.094 0.072 0.000 1.026 28 V CA -0.088 62.280 62.300 0.113 0.000 1.137 28 V CB 0.759 32.626 31.823 0.074 0.000 0.917 28 V HN 0.299 nan 8.190 nan 0.000 0.484 29 A N 4.328 127.178 122.820 0.050 0.000 2.322 29 A HA 0.327 4.647 4.320 0.000 0.000 0.269 29 A C 1.239 178.850 177.584 0.046 0.000 1.094 29 A CA -0.314 51.750 52.037 0.045 0.000 0.807 29 A CB 0.457 19.477 19.000 0.034 0.000 1.047 29 A HN 0.888 nan 8.150 nan 0.000 0.487 30 E N 1.414 121.646 120.200 0.054 0.000 2.150 30 E HA -0.135 4.215 4.350 0.000 0.000 0.193 30 E C 0.451 177.108 176.600 0.094 0.000 0.985 30 E CA 0.206 56.647 56.400 0.067 0.000 0.814 30 E CB -0.072 29.664 29.700 0.060 0.000 0.752 30 E HN 0.759 nan 8.360 nan 0.000 0.466 31 N N 0.733 119.486 118.700 0.088 0.000 2.395 31 N HA -0.156 4.584 4.740 0.000 0.000 0.246 31 N C -0.382 175.215 175.510 0.144 0.000 1.246 31 N CA 0.084 53.206 53.050 0.121 0.000 0.879 31 N CB 0.219 38.763 38.487 0.095 0.000 1.098 31 N HN 0.180 nan 8.380 nan 0.000 0.444 32 W N 3.905 125.232 121.300 0.044 0.000 2.170 32 W HA 0.166 4.826 4.660 0.000 0.000 0.336 32 W C -0.610 175.926 176.519 0.027 0.000 1.283 32 W CA -0.024 57.347 57.345 0.042 0.000 1.224 32 W CB 0.522 30.016 29.460 0.056 0.000 1.132 32 W HN 0.548 nan 8.180 nan 0.000 0.571 33 R N 3.624 123.598 120.500 -0.878 0.000 2.668 33 R HA 0.165 4.505 4.340 0.000 0.000 0.272 33 R C -0.186 175.456 176.300 -1.096 0.000 1.019 33 R CA -1.033 54.677 56.100 -0.650 0.000 0.894 33 R CB 2.374 32.490 30.300 -0.306 0.000 1.228 33 R HN 0.315 nan 8.270 nan 0.000 0.460 34 K N 2.653 122.774 120.400 -0.464 0.000 2.295 34 K HA 0.028 4.348 4.320 0.000 0.000 0.270 34 K C -0.685 175.756 176.600 -0.264 0.000 1.011 34 K CA -0.090 56.066 56.287 -0.219 0.000 0.953 34 K CB 0.942 33.492 32.500 0.082 0.000 0.956 34 K HN 0.575 nan 8.250 nan 0.000 0.477 35 Q N 5.195 124.872 119.800 -0.204 0.000 2.344 35 Q HA 0.051 4.391 4.340 0.000 0.000 0.253 35 Q C 0.332 176.281 176.000 -0.085 0.000 1.050 35 Q CA -0.033 55.675 55.803 -0.158 0.000 0.912 35 Q CB 0.718 29.370 28.738 -0.144 0.000 1.258 35 Q HN 0.646 nan 8.270 nan 0.000 0.443 36 K N 2.391 122.741 120.400 -0.084 0.000 1.980 36 K HA 0.008 4.329 4.320 0.000 0.000 0.208 36 K C 1.000 177.575 176.600 -0.042 0.000 1.043 36 K CA 0.851 57.107 56.287 -0.052 0.000 0.938 36 K CB -0.729 31.742 32.500 -0.047 0.000 0.724 36 K HN 0.502 nan 8.250 nan 0.000 0.438 37 G N 1.533 110.303 108.800 -0.051 0.000 2.664 37 G HA2 0.083 4.043 3.960 0.000 0.000 0.242 37 G HA3 0.083 4.043 3.960 0.000 0.000 0.242 37 G C 0.702 175.583 174.900 -0.033 0.000 1.225 37 G CA -0.246 44.830 45.100 -0.040 0.000 0.849 37 G HN 0.392 nan 8.290 nan 0.000 0.581 38 I N -0.559 119.998 120.570 -0.021 0.000 2.133 38 I HA -0.131 4.039 4.170 0.000 0.000 0.238 38 I C 1.881 177.992 176.117 -0.010 0.000 1.074 38 I CA 1.755 63.050 61.300 -0.008 0.000 1.342 38 I CB -0.073 37.927 38.000 0.000 0.000 1.053 38 I HN 0.450 nan 8.210 nan 0.000 0.404 39 D N 1.007 121.398 120.400 -0.015 0.000 2.190 39 D HA -0.155 4.485 4.640 0.000 0.000 0.200 39 D C 1.427 177.714 176.300 -0.022 0.000 0.992 39 D CA 0.842 54.835 54.000 -0.011 0.000 0.854 39 D CB -0.500 40.288 40.800 -0.020 0.000 0.936 39 D HN 0.333 nan 8.370 nan 0.000 0.462 40 S N 0.416 116.087 115.700 -0.048 0.000 2.593 40 S HA -0.003 4.467 4.470 0.000 0.000 0.300 40 S C 1.781 176.330 174.600 -0.085 0.000 1.267 40 S CA -0.319 57.838 58.200 -0.073 0.000 1.065 40 S CB 0.928 64.076 63.200 -0.087 0.000 0.807 40 S HN 0.075 nan 8.310 nan 0.000 0.499 41 V N 5.188 125.018 119.914 -0.139 0.000 2.427 41 V HA -0.087 4.033 4.120 0.000 0.000 0.248 41 V C 2.161 177.910 176.094 -0.575 0.000 1.051 41 V CA 1.776 63.871 62.300 -0.340 0.000 1.048 41 V CB -1.316 30.246 31.823 -0.434 0.000 0.666 41 V HN 0.752 nan 8.190 nan 0.000 0.456 42 V N 0.286 119.967 119.914 -0.390 0.000 2.343 42 V HA -0.245 3.875 4.120 0.000 0.000 0.247 42 V C 2.825 178.798 176.094 -0.202 0.000 1.051 42 V CA 2.549 64.639 62.300 -0.351 0.000 1.036 42 V CB -1.007 30.653 31.823 -0.271 0.000 0.654 42 V HN 0.490 nan 8.190 nan 0.000 0.451 43 R N 0.016 120.442 120.500 -0.123 0.000 2.096 43 R HA -0.131 4.209 4.340 0.000 0.000 0.235 43 R C 2.546 178.839 176.300 -0.012 0.000 1.127 43 R CA 1.325 57.397 56.100 -0.047 0.000 0.968 43 R CB -0.140 30.141 30.300 -0.031 0.000 0.861 43 R HN 0.490 nan 8.270 nan 0.000 0.440 44 R N 0.149 120.652 120.500 0.006 0.000 2.193 44 R HA -0.058 4.282 4.340 0.000 0.000 0.229 44 R C 0.206 176.614 176.300 0.180 0.000 1.110 44 R CA 1.111 57.295 56.100 0.141 0.000 0.988 44 R CB -0.187 30.320 30.300 0.346 0.000 0.871 44 R HN 0.187 nan 8.270 nan 0.000 0.458 45 R N -0.533 119.985 120.500 0.030 0.000 3.418 45 R HA -0.148 4.192 4.340 0.000 0.000 0.274 45 R C -0.524 175.859 176.300 0.138 0.000 1.108 45 R CA 0.668 56.773 56.100 0.008 0.000 0.741 45 R CB -2.828 27.480 30.300 0.013 0.000 1.223 45 R HN 0.292 nan 8.270 nan 0.000 0.434 46 F N -1.043 118.879 119.950 -0.046 0.000 2.348 46 F HA 0.629 5.156 4.527 -0.000 0.000 0.308 46 F C 1.192 176.960 175.800 -0.053 0.000 1.175 46 F CA -1.491 56.485 58.000 -0.040 0.000 1.080 46 F CB 0.454 39.439 39.000 -0.024 0.000 1.341 46 F HN -0.287 nan 8.300 nan 0.000 0.518 47 R N 0.233 120.885 120.500 0.252 0.000 2.457 47 R HA 0.461 4.801 4.340 0.000 0.000 0.284 47 R C 0.769 177.157 176.300 0.145 0.000 1.024 47 R CA -0.408 55.758 56.100 0.110 0.000 1.025 47 R CB 0.329 30.666 30.300 0.062 0.000 1.063 47 R HN 1.046 nan 8.270 nan 0.000 0.493 48 G N 1.791 110.634 108.800 0.072 0.000 2.254 48 G HA2 -0.289 3.671 3.960 0.000 0.000 0.225 48 G HA3 -0.289 3.671 3.960 0.000 0.000 0.225 48 G C 0.735 175.664 174.900 0.048 0.000 1.003 48 G CA 0.076 45.226 45.100 0.084 0.000 0.622 48 G HN 0.510 nan 8.290 nan 0.000 0.507 49 N N 0.547 119.217 118.700 -0.050 0.000 2.457 49 N HA 0.269 5.009 4.740 0.000 0.000 0.180 49 N C 0.570 175.870 175.510 -0.349 0.000 1.050 49 N CA 1.148 54.062 53.050 -0.227 0.000 0.906 49 N CB -0.036 38.180 38.487 -0.450 0.000 0.968 49 N HN 0.780 nan 8.380 nan 0.000 0.445 50 I N -0.419 120.033 120.570 -0.196 0.000 7.919 50 I HA -0.224 3.946 4.170 0.000 0.000 0.128 50 I C -0.194 175.714 176.117 -0.348 0.000 1.848 50 I CA -0.607 60.568 61.300 -0.210 0.000 2.037 50 I CB -1.621 36.264 38.000 -0.192 0.000 3.737 50 I HN -0.158 nan 8.210 nan 0.000 0.169 51 S N 5.688 121.114 115.700 -0.456 0.000 2.585 51 S HA 0.460 4.930 4.470 0.000 0.000 0.273 51 S C 0.215 173.955 174.600 -1.432 0.000 1.339 51 S CA -0.742 57.024 58.200 -0.724 0.000 1.028 51 S CB 0.870 63.795 63.200 -0.458 0.000 0.906 51 S HN 0.622 nan 8.310 nan 0.000 0.528 52 Q N 1.162 120.315 119.800 -1.078 0.000 2.260 52 Q HA 0.413 4.753 4.340 0.000 0.000 0.238 52 Q C -3.032 172.160 176.000 -1.347 0.000 0.948 52 Q CA -2.499 52.618 55.803 -1.144 0.000 0.895 52 Q CB -0.696 27.788 28.738 -0.423 0.000 1.218 52 Q HN 0.188 nan 8.270 nan 0.000 0.470 53 P HA 0.253 nan 4.420 nan 0.000 0.271 53 P C -0.795 176.358 177.300 -0.246 0.000 1.226 53 P CA 0.174 62.981 63.100 -0.489 0.000 0.765 53 P CB 0.625 32.072 31.700 -0.421 0.000 0.835 54 K N 1.843 122.218 120.400 -0.041 0.000 2.318 54 K HA 0.409 4.729 4.320 0.000 0.000 0.265 54 K C 0.965 177.674 176.600 0.182 0.000 1.055 54 K CA -0.988 55.373 56.287 0.123 0.000 0.896 54 K CB 1.480 34.132 32.500 0.254 0.000 1.479 54 K HN 0.159 nan 8.250 nan 0.000 0.449 55 I N 0.962 121.613 120.570 0.135 0.000 2.315 55 I HA -0.153 4.017 4.170 0.000 0.000 0.248 55 I C 1.756 177.945 176.117 0.119 0.000 1.117 55 I CA 1.822 63.184 61.300 0.104 0.000 1.404 55 I CB -0.143 37.895 38.000 0.064 0.000 1.071 55 I HN 0.912 nan 8.210 nan 0.000 0.419 56 G N -0.160 108.714 108.800 0.123 0.000 2.462 56 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 56 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 56 G C 1.305 176.197 174.900 -0.014 0.000 1.121 56 G CA 0.793 45.902 45.100 0.016 0.000 0.758 56 G HN 0.491 nan 8.290 nan 0.000 0.559 57 Y N 1.209 121.531 120.300 0.037 0.000 2.274 57 Y HA 0.058 4.608 4.550 0.000 0.000 0.290 57 Y C 2.407 178.308 175.900 0.001 0.000 1.145 57 Y CA -0.501 57.629 58.100 0.049 0.000 1.203 57 Y CB -0.775 37.760 38.460 0.125 0.000 0.984 57 Y HN 0.186 nan 8.280 nan 0.000 0.533 58 G N 1.201 110.072 108.800 0.119 0.000 2.257 58 G HA2 0.127 4.087 3.960 0.000 0.000 0.235 58 G HA3 0.127 4.087 3.960 0.000 0.000 0.235 58 G C 0.215 175.106 174.900 -0.015 0.000 1.225 58 G CA 0.143 45.260 45.100 0.028 0.000 0.878 58 G HN 0.356 nan 8.290 nan 0.000 0.505 59 S N 2.153 117.820 115.700 -0.055 0.000 2.645 59 S HA 0.202 4.672 4.470 0.000 0.000 0.266 59 S C 0.503 175.047 174.600 -0.093 0.000 1.258 59 S CA -0.901 57.254 58.200 -0.074 0.000 0.990 59 S CB 0.757 63.903 63.200 -0.090 0.000 0.967 59 S HN 0.702 nan 8.310 nan 0.000 0.556 60 N N 1.191 119.842 118.700 -0.081 0.000 2.294 60 N HA -0.038 4.702 4.740 0.000 0.000 0.248 60 N C 0.971 176.416 175.510 -0.108 0.000 1.242 60 N CA 0.075 53.079 53.050 -0.077 0.000 0.848 60 N CB 0.421 38.871 38.487 -0.062 0.000 1.084 60 N HN 0.627 nan 8.380 nan 0.000 0.457 61 K N 2.260 122.604 120.400 -0.093 0.000 2.057 61 K HA -0.199 4.121 4.320 0.000 0.000 0.207 61 K C 1.853 178.381 176.600 -0.119 0.000 1.049 61 K CA 1.160 57.380 56.287 -0.112 0.000 0.931 61 K CB -0.017 32.444 32.500 -0.065 0.000 0.714 61 K HN 0.479 nan 8.250 nan 0.000 0.440 62 K N 0.883 121.234 120.400 -0.082 0.000 2.097 62 K HA -0.151 4.169 4.320 0.000 0.000 0.206 62 K C 2.119 178.664 176.600 -0.091 0.000 1.049 62 K CA 1.939 58.185 56.287 -0.068 0.000 0.933 62 K CB -0.056 32.417 32.500 -0.044 0.000 0.717 62 K HN 0.299 nan 8.250 nan 0.000 0.442 63 T N -0.967 113.523 114.554 -0.107 0.000 2.857 63 T HA -0.018 4.332 4.350 0.000 0.000 0.266 63 T C 0.690 175.296 174.700 -0.156 0.000 1.048 63 T CA 0.345 62.380 62.100 -0.109 0.000 1.139 63 T CB -0.097 68.715 68.868 -0.094 0.000 0.874 63 T HN 0.094 nan 8.240 nan 0.000 0.455 64 K N 0.794 121.033 120.400 -0.269 0.000 2.455 64 K HA 0.213 4.533 4.320 0.000 0.000 0.269 64 K C -0.173 176.201 176.600 -0.377 0.000 0.972 64 K CA 0.320 56.324 56.287 -0.472 0.000 0.938 64 K CB -0.286 31.636 32.500 -0.963 0.000 0.931 64 K HN 0.449 nan 8.250 nan 0.000 0.507 65 F N -1.550 118.380 119.950 -0.033 0.000 3.057 65 F HA -0.263 4.264 4.527 -0.000 0.000 0.287 65 F C -0.240 175.527 175.800 -0.056 0.000 0.834 65 F CA -0.470 57.510 58.000 -0.035 0.000 1.147 65 F CB -1.390 37.595 39.000 -0.024 0.000 1.245 65 F HN 0.243 nan 8.300 nan 0.000 0.509 66 L N 0.041 121.297 121.223 0.055 0.000 2.323 66 L HA 0.639 4.979 4.340 0.000 0.000 0.265 66 L C 0.501 177.372 176.870 0.002 0.000 1.012 66 L CA -0.660 54.178 54.840 -0.003 0.000 0.820 66 L CB 1.897 43.929 42.059 -0.046 0.000 1.334 66 L HN 0.127 nan 8.230 nan 0.000 0.427 67 S N 1.727 117.428 115.700 0.002 0.000 2.614 67 S HA 0.385 4.855 4.470 0.000 0.000 0.265 67 S C -1.847 172.742 174.600 -0.018 0.000 1.303 67 S CA -0.800 57.405 58.200 0.008 0.000 1.000 67 S CB 0.566 63.789 63.200 0.038 0.000 0.935 67 S HN 0.582 nan 8.310 nan 0.000 0.551 68 P HA -0.063 nan 4.420 nan 0.000 0.219 68 P C 1.467 178.738 177.300 -0.048 0.000 1.146 68 P CA 1.005 64.084 63.100 -0.034 0.000 0.808 68 P CB -0.172 31.512 31.700 -0.027 0.000 0.779 69 S N -1.261 114.412 115.700 -0.044 0.000 2.419 69 S HA 0.037 4.507 4.470 0.000 0.000 0.233 69 S C 1.671 176.113 174.600 -0.262 0.000 1.016 69 S CA 1.531 59.664 58.200 -0.111 0.000 0.974 69 S CB -0.978 62.211 63.200 -0.019 0.000 0.786 69 S HN 0.376 nan 8.310 nan 0.000 0.492 70 G N -0.178 108.517 108.800 -0.174 0.000 2.176 70 G HA2 -0.167 3.793 3.960 0.000 0.000 0.232 70 G HA3 -0.167 3.793 3.960 0.000 0.000 0.232 70 G C -0.066 174.739 174.900 -0.160 0.000 0.986 70 G CA 0.092 45.092 45.100 -0.166 0.000 0.643 70 G HN 0.582 nan 8.290 nan 0.000 0.522 71 H N 0.441 119.487 119.070 -0.040 0.000 2.562 71 H HA 0.523 5.079 4.556 0.000 0.000 0.352 71 H C 0.593 175.836 175.328 -0.141 0.000 1.125 71 H CA 0.185 56.196 56.048 -0.062 0.000 1.379 71 H CB 1.618 31.369 29.762 -0.019 0.000 1.464 71 H HN 0.296 nan 8.280 nan 0.000 0.563 72 K N 0.973 121.264 120.400 -0.183 0.000 2.205 72 K HA 0.127 4.447 4.320 0.000 0.000 0.279 72 K C -0.222 176.193 176.600 -0.309 0.000 1.027 72 K CA -0.395 55.645 56.287 -0.413 0.000 0.932 72 K CB 0.794 32.664 32.500 -1.049 0.000 1.032 72 K HN 0.553 nan 8.250 nan 0.000 0.466 73 T N 4.100 118.596 114.554 -0.097 0.000 2.837 73 T HA 0.483 4.833 4.350 0.000 0.000 0.285 73 T C -1.517 173.269 174.700 0.143 0.000 0.984 73 T CA -0.528 61.588 62.100 0.027 0.000 1.049 73 T CB 0.027 68.914 68.868 0.031 0.000 0.947 73 T HN 0.398 nan 8.240 nan 0.000 0.472 74 F N 6.773 126.788 119.950 0.109 0.000 2.518 74 F HA 0.552 5.079 4.527 -0.000 0.000 0.323 74 F C -0.705 175.148 175.800 0.089 0.000 1.129 74 F CA -1.985 56.096 58.000 0.134 0.000 0.920 74 F CB 1.131 40.277 39.000 0.243 0.000 1.160 74 F HN 0.620 nan 8.300 nan 0.000 0.440 75 L N 5.873 126.646 121.223 -0.750 0.000 2.410 75 L HA 0.670 5.010 4.340 0.000 0.000 0.273 75 L C -0.740 175.610 176.870 -0.867 0.000 1.152 75 L CA -0.705 53.780 54.840 -0.591 0.000 0.855 75 L CB 0.910 42.752 42.059 -0.362 0.000 1.129 75 L HN 0.517 nan 8.230 nan 0.000 0.463 76 V N 3.973 123.652 119.914 -0.392 0.000 2.376 76 V HA 0.618 4.738 4.120 0.000 0.000 0.287 76 V C 0.922 176.935 176.094 -0.135 0.000 1.015 76 V CA 0.303 62.457 62.300 -0.242 0.000 0.834 76 V CB 1.202 32.964 31.823 -0.102 0.000 1.001 76 V HN 1.069 nan 8.190 nan 0.000 0.428 77 A N 5.786 128.546 122.820 -0.100 0.000 1.897 77 A HA 0.183 4.503 4.320 0.000 0.000 0.215 77 A C 0.956 178.528 177.584 -0.021 0.000 1.181 77 A CA 1.627 53.636 52.037 -0.048 0.000 0.620 77 A CB -0.309 18.682 19.000 -0.015 0.000 0.821 77 A HN 1.080 nan 8.150 nan 0.000 0.443 78 N N -3.215 115.482 118.700 -0.005 0.000 3.522 78 N HA 0.173 4.913 4.740 0.000 0.000 0.328 78 N C 0.419 175.936 175.510 0.010 0.000 1.623 78 N CA 0.205 53.257 53.050 0.003 0.000 0.812 78 N CB 0.401 38.894 38.487 0.009 0.000 2.008 78 N HN -0.089 nan 8.380 nan 0.000 0.601 79 V N 0.471 120.392 119.914 0.010 0.000 2.407 79 V HA -0.136 3.984 4.120 0.000 0.000 0.248 79 V C 2.589 178.695 176.094 0.020 0.000 1.055 79 V CA 2.112 64.419 62.300 0.012 0.000 1.049 79 V CB -0.823 31.004 31.823 0.008 0.000 0.662 79 V HN 0.722 nan 8.190 nan 0.000 0.455 80 K N 0.275 120.690 120.400 0.024 0.000 2.057 80 K HA -0.245 4.075 4.320 0.000 0.000 0.207 80 K C 1.766 178.396 176.600 0.050 0.000 1.049 80 K CA 2.122 58.427 56.287 0.030 0.000 0.931 80 K CB -0.232 32.285 32.500 0.029 0.000 0.714 80 K HN 0.455 nan 8.250 nan 0.000 0.440 81 D N 0.694 121.136 120.400 0.071 0.000 2.263 81 D HA -0.117 4.523 4.640 0.000 0.000 0.208 81 D C 1.703 178.079 176.300 0.126 0.000 0.971 81 D CA 0.688 54.766 54.000 0.129 0.000 0.867 81 D CB 0.022 40.903 40.800 0.135 0.000 0.929 81 D HN 0.206 nan 8.370 nan 0.000 0.492 82 L N 0.372 121.637 121.223 0.070 0.000 2.131 82 L HA -0.164 4.176 4.340 0.000 0.000 0.210 82 L C 2.353 179.247 176.870 0.041 0.000 1.092 82 L CA 1.091 55.965 54.840 0.057 0.000 0.759 82 L CB -0.304 41.774 42.059 0.031 0.000 0.903 82 L HN 0.063 nan 8.230 nan 0.000 0.435 83 E N -0.494 119.722 120.200 0.027 0.000 2.077 83 E HA -0.253 4.097 4.350 0.000 0.000 0.193 83 E C 2.178 178.764 176.600 -0.024 0.000 0.989 83 E CA 1.723 58.122 56.400 -0.000 0.000 0.800 83 E CB 0.051 29.749 29.700 -0.003 0.000 0.746 83 E HN 0.293 nan 8.360 nan 0.000 0.452 84 T N 0.147 114.692 114.554 -0.014 0.000 2.788 84 T HA -0.103 4.247 4.350 0.000 0.000 0.268 84 T C 1.836 176.488 174.700 -0.080 0.000 1.044 84 T CA 1.045 63.108 62.100 -0.063 0.000 1.139 84 T CB -0.140 68.697 68.868 -0.051 0.000 0.867 84 T HN 0.125 nan 8.240 nan 0.000 0.454 85 L N 0.473 121.710 121.223 0.022 0.000 2.083 85 L HA -0.044 4.296 4.340 0.000 0.000 0.209 85 L C 2.982 179.864 176.870 0.020 0.000 1.083 85 L CA 1.667 56.548 54.840 0.070 0.000 0.752 85 L CB -1.057 41.087 42.059 0.143 0.000 0.899 85 L HN 0.318 nan 8.230 nan 0.000 0.433 86 T N -0.473 114.072 114.554 -0.014 0.000 2.833 86 T HA -0.230 4.120 4.350 0.000 0.000 0.269 86 T C 1.848 176.507 174.700 -0.069 0.000 1.054 86 T CA 1.166 63.252 62.100 -0.024 0.000 1.135 86 T CB -0.071 68.785 68.868 -0.020 0.000 0.869 86 T HN 0.233 nan 8.240 nan 0.000 0.466 87 M N -0.381 119.129 119.600 -0.149 0.000 2.117 87 M HA -0.138 4.342 4.480 0.000 0.000 0.262 87 M C 2.121 178.241 176.300 -0.300 0.000 1.065 87 M CA 1.756 56.912 55.300 -0.241 0.000 1.114 87 M CB -0.329 32.062 32.600 -0.348 0.000 1.361 87 M HN 0.363 nan 8.290 nan 0.000 0.408 88 H N 0.774 119.792 119.070 -0.087 0.000 2.299 88 H HA -0.095 4.461 4.556 0.000 0.000 0.302 88 H C 1.526 176.879 175.328 0.041 0.000 1.078 88 H CA 2.367 58.388 56.048 -0.045 0.000 1.323 88 H CB -0.758 28.912 29.762 -0.153 0.000 1.381 88 H HN 0.594 nan 8.280 nan 0.000 0.498 89 T N 0.115 114.745 114.554 0.126 0.000 13.608 89 T HA -0.326 4.024 4.350 0.000 0.000 0.419 89 T C 1.619 176.383 174.700 0.107 0.000 1.441 89 T CA 2.047 64.201 62.100 0.090 0.000 2.350 89 T CB -0.918 67.976 68.868 0.044 0.000 2.789 89 T HN 0.241 nan 8.240 nan 0.000 0.511 90 K N 1.747 122.223 120.400 0.126 0.000 2.057 90 K HA -0.000 4.320 4.320 0.000 0.000 0.207 90 K C 2.663 179.413 176.600 0.249 0.000 1.049 90 K CA 2.070 58.455 56.287 0.163 0.000 0.931 90 K CB -1.155 31.429 32.500 0.141 0.000 0.714 90 K HN 0.814 nan 8.250 nan 0.000 0.440 91 T N 0.240 114.970 114.554 0.293 0.000 2.821 91 T HA -0.084 4.266 4.350 0.000 0.000 0.267 91 T C 0.388 175.308 174.700 0.366 0.000 1.046 91 T CA 1.210 63.526 62.100 0.360 0.000 1.139 91 T CB -0.122 69.027 68.868 0.467 0.000 0.871 91 T HN 0.015 nan 8.240 nan 0.000 0.454 92 Y N 0.061 120.420 120.300 0.098 0.000 2.524 92 Y HA 0.674 5.224 4.550 0.000 0.000 0.344 92 Y C 0.000 175.853 175.900 -0.079 0.000 1.012 92 Y CA -2.108 56.015 58.100 0.038 0.000 1.068 92 Y CB 1.340 39.829 38.460 0.049 0.000 1.249 92 Y HN 0.034 nan 8.280 nan 0.000 0.468 93 A N 1.244 124.094 122.820 0.051 0.000 2.337 93 A HA 0.910 5.230 4.320 0.000 0.000 0.331 93 A C -1.114 176.516 177.584 0.078 0.000 1.137 93 A CA -0.499 51.513 52.037 -0.041 0.000 0.807 93 A CB 0.704 19.687 19.000 -0.028 0.000 1.250 93 A HN 0.823 nan 8.150 nan 0.000 0.468 94 A N 1.064 123.911 122.820 0.044 0.000 2.318 94 A HA 0.676 4.996 4.320 0.000 0.000 0.324 94 A C -0.430 177.159 177.584 0.007 0.000 1.170 94 A CA -0.417 51.652 52.037 0.052 0.000 0.810 94 A CB 0.686 19.712 19.000 0.043 0.000 1.198 94 A HN 0.835 nan 8.150 nan 0.000 0.484 95 E N 1.988 122.176 120.200 -0.020 0.000 2.145 95 E HA 0.516 4.866 4.350 0.000 0.000 0.270 95 E C -1.312 175.253 176.600 -0.059 0.000 0.906 95 E CA -0.559 55.822 56.400 -0.030 0.000 0.761 95 E CB 0.831 30.517 29.700 -0.022 0.000 1.116 95 E HN 0.516 nan 8.360 nan 0.000 0.408 96 I N 3.564 124.109 120.570 -0.042 0.000 2.365 96 I HA 0.275 4.445 4.170 0.000 0.000 0.291 96 I C 0.536 176.629 176.117 -0.040 0.000 1.004 96 I CA -0.162 61.110 61.300 -0.047 0.000 1.311 96 I CB 1.252 39.231 38.000 -0.034 0.000 1.401 96 I HN 0.563 nan 8.210 nan 0.000 0.491 97 A N 4.460 127.254 122.820 -0.044 0.000 2.466 97 A HA 0.038 4.358 4.320 0.000 0.000 0.238 97 A C 1.280 178.876 177.584 0.020 0.000 1.074 97 A CA 0.209 52.236 52.037 -0.015 0.000 0.774 97 A CB -0.268 18.717 19.000 -0.025 0.000 1.015 97 A HN 0.898 nan 8.150 nan 0.000 0.498 98 H N 1.177 120.226 119.070 -0.034 0.000 2.421 98 H HA -0.127 4.429 4.556 0.000 0.000 0.298 98 H C 1.693 177.009 175.328 -0.020 0.000 1.087 98 H CA 2.507 58.541 56.048 -0.024 0.000 1.330 98 H CB 0.066 29.816 29.762 -0.020 0.000 1.388 98 H HN 0.855 nan 8.280 nan 0.000 0.526 99 N N 0.034 118.806 118.700 0.120 0.000 2.149 99 N HA -0.109 4.631 4.740 0.000 0.000 0.188 99 N C 0.162 175.683 175.510 0.018 0.000 1.019 99 N CA 0.628 53.715 53.050 0.061 0.000 0.857 99 N CB -0.146 38.362 38.487 0.035 0.000 0.997 99 N HN 0.250 nan 8.380 nan 0.000 0.426 100 I N 0.971 121.540 120.570 -0.002 0.000 2.775 100 I HA -0.120 4.050 4.170 0.000 0.000 0.290 100 I C 0.375 176.476 176.117 -0.026 0.000 1.203 100 I CA 0.524 61.814 61.300 -0.017 0.000 1.433 100 I CB 0.388 38.373 38.000 -0.026 0.000 1.354 100 I HN 0.031 nan 8.210 nan 0.000 0.579 101 S N 5.442 121.130 115.700 -0.020 0.000 2.645 101 S HA 0.435 4.905 4.470 0.000 0.000 0.266 101 S C 1.248 175.832 174.600 -0.026 0.000 1.258 101 S CA -0.185 58.003 58.200 -0.021 0.000 0.990 101 S CB 1.383 64.574 63.200 -0.014 0.000 0.967 101 S HN 0.785 nan 8.310 nan 0.000 0.556 102 A N 1.525 124.330 122.820 -0.026 0.000 1.877 102 A HA -0.095 4.225 4.320 0.000 0.000 0.216 102 A C 2.058 179.632 177.584 -0.018 0.000 1.186 102 A CA 1.261 53.284 52.037 -0.024 0.000 0.620 102 A CB -0.458 18.529 19.000 -0.021 0.000 0.822 102 A HN 0.610 nan 8.150 nan 0.000 0.443 103 K N 0.342 120.734 120.400 -0.014 0.000 2.057 103 K HA -0.099 4.221 4.320 0.000 0.000 0.207 103 K C 1.720 178.314 176.600 -0.010 0.000 1.049 103 K CA 1.342 57.623 56.287 -0.010 0.000 0.931 103 K CB -0.604 31.892 32.500 -0.008 0.000 0.714 103 K HN 0.536 nan 8.250 nan 0.000 0.440 104 N N 0.777 119.471 118.700 -0.011 0.000 2.166 104 N HA -0.165 4.575 4.740 0.000 0.000 0.186 104 N C 1.928 177.431 175.510 -0.012 0.000 1.019 104 N CA 0.729 53.773 53.050 -0.010 0.000 0.856 104 N CB -0.163 38.318 38.487 -0.009 0.000 0.993 104 N HN 0.257 nan 8.380 nan 0.000 0.426 105 R N 1.330 121.820 120.500 -0.016 0.000 2.096 105 R HA -0.063 4.277 4.340 0.000 0.000 0.235 105 R C 1.987 178.279 176.300 -0.013 0.000 1.127 105 R CA 0.853 56.943 56.100 -0.018 0.000 0.968 105 R CB -0.091 30.195 30.300 -0.025 0.000 0.861 105 R HN -0.042 nan 8.270 nan 0.000 0.440 106 V N 0.331 120.238 119.914 -0.012 0.000 2.287 106 V HA -0.258 3.862 4.120 0.000 0.000 0.248 106 V C 2.389 178.479 176.094 -0.007 0.000 1.053 106 V CA 1.852 64.146 62.300 -0.009 0.000 1.027 106 V CB -0.360 31.458 31.823 -0.008 0.000 0.646 106 V HN 0.199 nan 8.190 nan 0.000 0.447 107 V N -0.270 119.640 119.914 -0.006 0.000 2.343 107 V HA -0.243 3.877 4.120 0.000 0.000 0.247 107 V C 2.170 178.263 176.094 -0.003 0.000 1.051 107 V CA 2.136 64.434 62.300 -0.004 0.000 1.036 107 V CB -0.517 31.304 31.823 -0.003 0.000 0.654 107 V HN 0.441 nan 8.190 nan 0.000 0.451 108 I N -0.398 120.169 120.570 -0.004 0.000 2.252 108 I HA -0.215 3.955 4.170 0.000 0.000 0.245 108 I C 2.451 178.566 176.117 -0.003 0.000 1.102 108 I CA 1.217 62.515 61.300 -0.004 0.000 1.385 108 I CB -0.349 37.647 38.000 -0.007 0.000 1.064 108 I HN 0.296 nan 8.210 nan 0.000 0.414 109 L N 1.302 122.521 121.223 -0.006 0.000 2.017 109 L HA -0.204 4.136 4.340 0.000 0.000 0.208 109 L C 2.674 179.543 176.870 -0.003 0.000 1.073 109 L CA 2.479 57.316 54.840 -0.005 0.000 0.745 109 L CB -0.914 41.141 42.059 -0.007 0.000 0.894 109 L HN 0.236 nan 8.230 nan 0.000 0.432 110 A N 0.098 122.916 122.820 -0.003 0.000 1.902 110 A HA -0.240 4.080 4.320 0.000 0.000 0.217 110 A C 2.462 180.046 177.584 -0.000 0.000 1.181 110 A CA 1.571 53.608 52.037 -0.002 0.000 0.623 110 A CB -0.668 18.331 19.000 -0.002 0.000 0.818 110 A HN 0.497 nan 8.150 nan 0.000 0.443 111 R N -0.421 120.079 120.500 0.000 0.000 2.096 111 R HA -0.095 4.245 4.340 0.000 0.000 0.235 111 R C 2.304 178.606 176.300 0.002 0.000 1.127 111 R CA 1.313 57.413 56.100 0.001 0.000 0.968 111 R CB -0.372 29.929 30.300 0.002 0.000 0.861 111 R HN 0.459 nan 8.270 nan 0.000 0.440 112 A N 1.282 124.104 122.820 0.003 0.000 1.902 112 A HA -0.216 4.104 4.320 0.000 0.000 0.217 112 A C 2.077 179.663 177.584 0.003 0.000 1.181 112 A CA 1.673 53.713 52.037 0.005 0.000 0.623 112 A CB -0.429 18.573 19.000 0.004 0.000 0.818 112 A HN 0.365 nan 8.150 nan 0.000 0.443 113 K N -0.286 120.116 120.400 0.002 0.000 2.057 113 K HA -0.091 4.229 4.320 0.000 0.000 0.207 113 K C 2.125 178.727 176.600 0.003 0.000 1.049 113 K CA 1.293 57.582 56.287 0.002 0.000 0.931 113 K CB -0.355 32.146 32.500 0.002 0.000 0.714 113 K HN 0.353 nan 8.250 nan 0.000 0.440 114 A N 1.120 123.942 122.820 0.002 0.000 1.933 114 A HA -0.122 4.198 4.320 0.000 0.000 0.218 114 A C 2.069 179.654 177.584 0.002 0.000 1.175 114 A CA 1.371 53.409 52.037 0.002 0.000 0.628 114 A CB -0.593 18.407 19.000 0.001 0.000 0.814 114 A HN 0.335 nan 8.150 nan 0.000 0.444 115 L N -1.470 119.754 121.223 0.002 0.000 2.141 115 L HA 0.061 4.401 4.340 0.000 0.000 0.209 115 L C 1.832 178.705 176.870 0.005 0.000 1.094 115 L CA 0.827 55.669 54.840 0.003 0.000 0.763 115 L CB -0.561 41.500 42.059 0.004 0.000 0.908 115 L HN 0.600 nan 8.230 nan 0.000 0.437 116 G N 0.581 109.384 108.800 0.006 0.000 2.132 116 G HA2 -0.260 3.700 3.960 0.000 0.000 0.228 116 G HA3 -0.260 3.700 3.960 0.000 0.000 0.228 116 G C 0.151 175.054 174.900 0.004 0.000 1.000 116 G CA -0.092 45.012 45.100 0.008 0.000 0.693 116 G HN 0.335 nan 8.290 nan 0.000 0.515 117 I N 0.811 121.381 120.570 0.001 0.000 2.578 117 I HA 0.279 4.449 4.170 0.000 0.000 0.284 117 I C 0.412 176.517 176.117 -0.020 0.000 1.156 117 I CA -0.411 60.882 61.300 -0.011 0.000 1.165 117 I CB 0.640 38.646 38.000 0.010 0.000 1.567 117 I HN -0.042 nan 8.210 nan 0.000 0.546 118 K N 4.039 124.424 120.400 -0.025 0.000 2.267 118 K HA 0.653 4.973 4.320 0.000 0.000 0.282 118 K C -0.929 175.647 176.600 -0.041 0.000 1.078 118 K CA -0.337 55.939 56.287 -0.018 0.000 0.903 118 K CB 1.648 34.148 32.500 -0.001 0.000 1.111 118 K HN 0.204 nan 8.250 nan 0.000 0.475 119 V N 2.101 121.993 119.914 -0.037 0.000 2.851 119 V HA 0.029 4.149 4.120 0.000 0.000 0.290 119 V C 0.610 176.701 176.094 -0.006 0.000 1.330 119 V CA -0.694 61.594 62.300 -0.020 0.000 0.944 119 V CB 1.506 33.302 31.823 -0.045 0.000 1.090 119 V HN 0.971 nan 8.190 nan 0.000 0.436 120 T N 2.923 117.482 114.554 0.009 0.000 10.732 120 T HA -0.294 4.056 4.350 0.000 0.000 0.396 120 T C 1.505 176.204 174.700 -0.001 0.000 1.605 120 T CA 2.592 64.697 62.100 0.007 0.000 2.571 120 T CB -0.682 68.194 68.868 0.013 0.000 2.779 120 T HN 0.856 nan 8.240 nan 0.000 1.025 121 N N 1.378 120.074 118.700 -0.005 0.000 2.120 121 N HA 0.031 4.771 4.740 0.000 0.000 0.188 121 N C -0.516 174.990 175.510 -0.007 0.000 1.024 121 N CA 2.020 55.065 53.050 -0.009 0.000 0.852 121 N CB -0.591 37.891 38.487 -0.008 0.000 1.003 121 N HN 0.545 nan 8.380 nan 0.000 0.424 122 P HA -0.092 nan 4.420 nan 0.000 0.219 122 P C 0.916 178.214 177.300 -0.003 0.000 1.150 122 P CA 1.377 64.475 63.100 -0.002 0.000 0.814 122 P CB 0.079 31.780 31.700 0.002 0.000 0.787 123 K N -0.031 120.369 120.400 -0.001 0.000 2.026 123 K HA -0.042 4.278 4.320 0.000 0.000 0.208 123 K C 2.548 179.143 176.600 -0.008 0.000 1.048 123 K CA 1.637 57.924 56.287 -0.001 0.000 0.929 123 K CB -0.999 31.503 32.500 0.005 0.000 0.713 123 K HN 0.142 nan 8.250 nan 0.000 0.439 124 G N 1.407 110.199 108.800 -0.012 0.000 2.422 124 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 124 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 124 G C 1.594 176.478 174.900 -0.026 0.000 1.140 124 G CA 0.657 45.743 45.100 -0.022 0.000 0.775 124 G HN 0.137 nan 8.290 nan 0.000 0.545 125 R N 0.077 120.565 120.500 -0.019 0.000 2.075 125 R HA 0.051 4.391 4.340 0.000 0.000 0.232 125 R C 2.355 178.645 176.300 -0.017 0.000 1.126 125 R CA 1.177 57.266 56.100 -0.018 0.000 0.963 125 R CB -0.840 29.452 30.300 -0.013 0.000 0.858 125 R HN 0.332 nan 8.270 nan 0.000 0.435 126 L N 0.184 121.399 121.223 -0.013 0.000 2.042 126 L HA -0.022 4.318 4.340 0.000 0.000 0.210 126 L C 2.108 178.970 176.870 -0.013 0.000 1.076 126 L CA 2.252 57.085 54.840 -0.010 0.000 0.749 126 L CB -0.849 41.206 42.059 -0.007 0.000 0.893 126 L HN 0.261 nan 8.230 nan 0.000 0.432 127 A N -0.455 122.355 122.820 -0.017 0.000 1.877 127 A HA -0.165 4.155 4.320 0.000 0.000 0.216 127 A C 2.252 179.819 177.584 -0.028 0.000 1.186 127 A CA 1.983 54.007 52.037 -0.022 0.000 0.620 127 A CB -0.976 18.009 19.000 -0.024 0.000 0.822 127 A HN 0.495 nan 8.150 nan 0.000 0.443 128 L N -1.785 119.419 121.223 -0.033 0.000 2.362 128 L HA -0.121 4.219 4.340 0.000 0.000 0.219 128 L C 1.934 178.788 176.870 -0.027 0.000 1.134 128 L CA 1.542 56.360 54.840 -0.038 0.000 0.807 128 L CB -0.177 41.856 42.059 -0.043 0.000 0.927 128 L HN 0.560 nan 8.230 nan 0.000 0.447 129 E N -1.980 118.208 120.200 -0.020 0.000 2.586 129 E HA 0.167 4.517 4.350 0.000 0.000 0.225 129 E C 0.587 177.180 176.600 -0.012 0.000 1.064 129 E CA 0.265 56.656 56.400 -0.016 0.000 1.695 129 E CB 0.208 29.899 29.700 -0.014 0.000 2.917 129 E HN 0.236 nan 8.360 nan 0.000 1.096 130 A N 0.000 122.814 122.820 -0.011 0.000 2.254 130 A HA 0.000 4.320 4.320 0.000 0.000 0.244 130 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 130 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486