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 1tow_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDVIT DATA SEQUENCE IKSESTFKNT EISFILGQEF DEVTADDRKV KSTITLDGGV LVHVQKWDGK DATA SEQUENCE STTIKRKRED DKLVVECVMK GVTSTRVYER A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.098 174.990 0.180 0.000 1.270 1 C CA 0.000 59.121 59.018 0.171 0.000 1.963 1 C CB 0.000 27.762 27.740 0.036 0.000 2.134 2 D N 2.915 123.462 120.400 0.245 0.000 2.489 2 D HA 0.277 4.885 4.640 -0.053 0.000 0.343 2 D C 1.264 177.663 176.300 0.164 0.000 1.295 2 D CA 0.279 54.390 54.000 0.184 0.000 0.908 2 D CB 0.248 41.101 40.800 0.088 0.000 1.382 2 D HN 0.875 nan 8.370 nan 0.000 0.468 3 A N 0.121 123.013 122.820 0.120 0.000 2.248 3 A HA 0.108 4.396 4.320 -0.053 0.000 0.210 3 A C 0.991 178.522 177.584 -0.088 0.000 1.174 3 A CA 0.585 52.606 52.037 -0.027 0.000 0.750 3 A CB -0.874 18.034 19.000 -0.153 0.000 0.780 3 A HN 0.262 nan 8.150 nan 0.000 0.478 4 F N -0.993 119.021 119.950 0.106 0.000 2.754 4 F HA 0.141 4.627 4.527 -0.067 0.000 0.297 4 F C 0.923 176.907 175.800 0.306 0.000 1.122 4 F CA -0.078 57.992 58.000 0.116 0.000 1.400 4 F CB 0.111 39.113 39.000 0.004 0.000 1.117 4 F HN -0.153 nan 8.300 nan 0.000 0.587 5 V N 1.173 121.310 119.914 0.371 0.000 2.617 5 V HA 0.408 4.496 4.120 -0.053 0.000 0.304 5 V C 0.673 176.925 176.094 0.263 0.000 1.040 5 V CA 0.833 63.295 62.300 0.269 0.000 1.149 5 V CB -0.067 31.836 31.823 0.134 0.000 0.914 5 V HN 0.475 nan 8.190 nan 0.000 0.487 6 G N 4.118 113.029 108.800 0.185 0.000 2.362 6 G HA2 0.255 4.183 3.960 -0.053 0.000 0.288 6 G HA3 0.255 4.183 3.960 -0.053 0.000 0.288 6 G C -0.814 173.973 174.900 -0.188 0.000 1.305 6 G CA -0.464 44.558 45.100 -0.130 0.000 0.910 6 G HN 0.593 nan 8.290 nan 0.000 0.518 7 T N 0.607 114.903 114.554 -0.430 0.000 2.779 7 T HA 0.623 4.941 4.350 -0.053 0.000 0.280 7 T C -1.301 173.150 174.700 -0.415 0.000 0.987 7 T CA 0.110 62.063 62.100 -0.245 0.000 0.966 7 T CB 0.861 69.652 68.868 -0.128 0.000 0.933 7 T HN 0.459 nan 8.240 nan 0.000 0.442 8 W N 2.266 123.602 121.300 0.060 0.000 2.739 8 W HA 0.577 5.235 4.660 -0.003 0.000 0.331 8 W C 0.003 176.681 176.519 0.266 0.000 1.049 8 W CA -0.948 56.473 57.345 0.126 0.000 1.234 8 W CB 1.415 30.905 29.460 0.051 0.000 1.404 8 W HN 0.363 nan 8.180 nan 0.000 0.477 9 K N 2.865 123.539 120.400 0.456 0.000 2.182 9 K HA 0.551 4.839 4.320 -0.053 0.000 0.262 9 K C -0.839 175.843 176.600 0.138 0.000 0.957 9 K CA -1.000 55.463 56.287 0.294 0.000 0.842 9 K CB 1.379 33.955 32.500 0.127 0.000 1.099 9 K HN 0.590 nan 8.250 nan 0.000 0.438 10 L N 5.880 126.989 121.223 -0.189 0.000 2.462 10 L HA 0.047 4.355 4.340 -0.053 0.000 0.272 10 L C 0.441 177.145 176.870 -0.277 0.000 1.166 10 L CA 0.465 54.912 54.840 -0.654 0.000 0.880 10 L CB 1.195 42.841 42.059 -0.687 0.000 1.142 10 L HN 0.642 nan 8.230 nan 0.000 0.473 11 V N 0.736 120.510 119.914 -0.232 0.000 3.572 11 V HA 0.466 4.554 4.120 -0.053 0.000 0.260 11 V C 0.431 176.458 176.094 -0.111 0.000 1.324 11 V CA 0.758 62.989 62.300 -0.114 0.000 1.068 11 V CB -0.195 31.604 31.823 -0.041 0.000 0.837 11 V HN 0.836 nan 8.190 nan 0.000 0.450 12 S N -0.499 115.111 115.700 -0.149 0.000 2.550 12 S HA 0.776 5.214 4.470 -0.053 0.000 0.270 12 S C -0.752 173.758 174.600 -0.149 0.000 1.145 12 S CA 0.131 58.261 58.200 -0.116 0.000 0.852 12 S CB 1.983 65.142 63.200 -0.068 0.000 1.119 12 S HN 0.927 nan 8.310 nan 0.000 0.465 13 S N 0.426 116.061 115.700 -0.109 0.000 2.566 13 S HA 0.593 5.031 4.470 -0.053 0.000 0.273 13 S C -1.971 172.610 174.600 -0.030 0.000 1.157 13 S CA -0.479 57.657 58.200 -0.107 0.000 0.938 13 S CB 1.413 64.520 63.200 -0.155 0.000 1.087 13 S HN 0.771 nan 8.310 nan 0.000 0.474 14 E N 2.669 122.867 120.200 -0.003 0.000 2.234 14 E HA 0.527 4.845 4.350 -0.053 0.000 0.266 14 E C -0.319 176.329 176.600 0.079 0.000 0.877 14 E CA -0.740 55.679 56.400 0.031 0.000 0.758 14 E CB 1.136 30.846 29.700 0.016 0.000 1.170 14 E HN 0.652 nan 8.360 nan 0.000 0.415 15 N N 1.283 120.040 118.700 0.094 0.000 2.850 15 N HA -0.233 4.475 4.740 -0.053 0.000 0.249 15 N C 0.304 175.928 175.510 0.191 0.000 1.060 15 N CA 0.548 53.667 53.050 0.115 0.000 0.825 15 N CB -1.297 37.248 38.487 0.097 0.000 1.132 15 N HN 0.492 nan 8.380 nan 0.000 0.564 16 F N 1.577 121.541 119.950 0.024 0.000 2.186 16 F HA -0.079 4.419 4.527 -0.049 0.000 0.299 16 F C 2.204 178.050 175.800 0.076 0.000 1.090 16 F CA 1.838 59.869 58.000 0.051 0.000 1.307 16 F CB -0.203 38.797 39.000 0.000 0.000 1.019 16 F HN 0.095 nan 8.300 nan 0.000 0.489 17 D N -0.124 120.277 120.400 0.001 0.000 2.084 17 D HA -0.195 4.413 4.640 -0.053 0.000 0.194 17 D C 1.835 178.074 176.300 -0.100 0.000 0.990 17 D CA 1.789 55.721 54.000 -0.113 0.000 0.826 17 D CB -0.229 40.535 40.800 -0.059 0.000 0.971 17 D HN 0.148 nan 8.370 nan 0.000 0.453 18 D N -0.812 119.577 120.400 -0.018 0.000 2.133 18 D HA -0.231 4.377 4.640 -0.053 0.000 0.192 18 D C 1.810 178.101 176.300 -0.015 0.000 1.001 18 D CA 0.994 54.993 54.000 -0.002 0.000 0.844 18 D CB -0.661 40.162 40.800 0.039 0.000 0.944 18 D HN 0.394 nan 8.370 nan 0.000 0.447 19 Y N 0.919 121.154 120.300 -0.109 0.000 2.114 19 Y HA -0.207 4.312 4.550 -0.052 0.000 0.284 19 Y C 2.475 178.250 175.900 -0.209 0.000 1.143 19 Y CA 1.648 59.675 58.100 -0.121 0.000 1.135 19 Y CB -0.364 38.058 38.460 -0.063 0.000 0.980 19 Y HN -0.124 nan 8.280 nan 0.000 0.499 20 M N 0.197 119.544 119.600 -0.423 0.000 2.108 20 M HA -0.265 4.183 4.480 -0.053 0.000 0.261 20 M C 2.377 178.484 176.300 -0.322 0.000 1.066 20 M CA 2.111 57.123 55.300 -0.481 0.000 1.107 20 M CB -0.416 31.883 32.600 -0.501 0.000 1.356 20 M HN 0.219 nan 8.290 nan 0.000 0.406 21 K N 0.440 120.706 120.400 -0.223 0.000 2.032 21 K HA -0.243 4.045 4.320 -0.053 0.000 0.209 21 K C 1.855 178.380 176.600 -0.124 0.000 1.048 21 K CA 1.801 58.011 56.287 -0.129 0.000 0.927 21 K CB -0.020 32.436 32.500 -0.072 0.000 0.712 21 K HN 0.066 nan 8.250 nan 0.000 0.441 22 E N 0.124 120.230 120.200 -0.155 0.000 2.153 22 E HA -0.123 4.195 4.350 -0.053 0.000 0.194 22 E C 1.666 178.181 176.600 -0.142 0.000 0.988 22 E CA 0.913 57.234 56.400 -0.130 0.000 0.811 22 E CB 0.075 29.705 29.700 -0.116 0.000 0.746 22 E HN 0.124 nan 8.360 nan 0.000 0.466 23 V N -1.097 118.659 119.914 -0.264 0.000 2.809 23 V HA 0.032 4.120 4.120 -0.053 0.000 0.256 23 V C 1.602 177.708 176.094 0.020 0.000 1.080 23 V CA 1.338 63.556 62.300 -0.138 0.000 1.102 23 V CB -0.081 31.503 31.823 -0.398 0.000 0.705 23 V HN 0.554 nan 8.190 nan 0.000 0.475 24 G N -0.693 108.078 108.800 -0.050 0.000 2.164 24 G HA2 -0.176 3.752 3.960 -0.053 0.000 0.154 24 G HA3 -0.176 3.752 3.960 -0.053 0.000 0.154 24 G C 0.070 174.957 174.900 -0.021 0.000 1.014 24 G CA -0.115 44.987 45.100 0.004 0.000 0.683 24 G HN 0.306 nan 8.290 nan 0.000 0.500 25 V N 1.707 121.574 119.914 -0.079 0.000 2.529 25 V HA 0.494 4.582 4.120 -0.053 0.000 0.292 25 V C 1.653 177.722 176.094 -0.042 0.000 1.028 25 V CA 0.460 62.713 62.300 -0.078 0.000 1.074 25 V CB 0.785 32.521 31.823 -0.145 0.000 0.958 25 V HN 0.712 nan 8.190 nan 0.000 0.481 26 G N 2.765 111.563 108.800 -0.004 0.000 2.664 26 G HA2 0.140 4.068 3.960 -0.053 0.000 0.242 26 G HA3 0.140 4.068 3.960 -0.053 0.000 0.242 26 G C 0.400 175.332 174.900 0.053 0.000 1.225 26 G CA -0.233 44.893 45.100 0.044 0.000 0.849 26 G HN 0.730 nan 8.290 nan 0.000 0.581 27 F N 1.811 121.741 119.950 -0.032 0.000 2.171 27 F HA -0.040 4.456 4.527 -0.052 0.000 0.300 27 F C 2.594 178.374 175.800 -0.033 0.000 1.090 27 F CA 1.975 59.953 58.000 -0.037 0.000 1.293 27 F CB 0.083 39.067 39.000 -0.027 0.000 1.013 27 F HN 0.412 nan 8.300 nan 0.000 0.486 28 A N -0.604 122.308 122.820 0.153 0.000 1.902 28 A HA -0.148 4.140 4.320 -0.053 0.000 0.217 28 A C 2.175 179.725 177.584 -0.056 0.000 1.181 28 A CA 2.190 54.274 52.037 0.078 0.000 0.623 28 A CB -1.334 17.738 19.000 0.119 0.000 0.818 28 A HN 0.417 nan 8.150 nan 0.000 0.443 29 T N -0.465 114.059 114.554 -0.050 0.000 2.770 29 T HA -0.091 4.227 4.350 -0.053 0.000 0.263 29 T C 2.062 176.593 174.700 -0.281 0.000 1.039 29 T CA 1.263 63.317 62.100 -0.078 0.000 1.142 29 T CB -0.226 68.651 68.868 0.015 0.000 0.868 29 T HN 0.470 nan 8.240 nan 0.000 0.435 30 R N 1.019 121.338 120.500 -0.302 0.000 2.091 30 R HA -0.134 4.174 4.340 -0.053 0.000 0.238 30 R C 2.498 178.549 176.300 -0.414 0.000 1.136 30 R CA 1.591 57.467 56.100 -0.374 0.000 0.959 30 R CB -0.271 29.811 30.300 -0.363 0.000 0.856 30 R HN 0.294 nan 8.270 nan 0.000 0.437 31 K N 0.814 120.913 120.400 -0.502 0.000 2.020 31 K HA -0.154 4.134 4.320 -0.053 0.000 0.212 31 K C 1.846 178.286 176.600 -0.267 0.000 1.050 31 K CA 1.825 57.858 56.287 -0.422 0.000 0.929 31 K CB -0.205 32.043 32.500 -0.420 0.000 0.714 31 K HN -0.014 nan 8.250 nan 0.000 0.443 32 V N 0.722 120.478 119.914 -0.263 0.000 2.407 32 V HA -0.063 4.025 4.120 -0.053 0.000 0.245 32 V C 2.409 178.263 176.094 -0.401 0.000 1.041 32 V CA 1.643 63.818 62.300 -0.209 0.000 1.040 32 V CB -0.771 31.029 31.823 -0.039 0.000 0.671 32 V HN 0.521 nan 8.190 nan 0.000 0.455 33 A N 0.906 123.218 122.820 -0.847 0.000 1.940 33 A HA -0.126 4.162 4.320 -0.053 0.000 0.219 33 A C 2.360 179.800 177.584 -0.239 0.000 1.176 33 A CA 2.044 53.526 52.037 -0.925 0.000 0.631 33 A CB -1.140 17.279 19.000 -0.968 0.000 0.814 33 A HN 0.540 nan 8.150 nan 0.000 0.446 34 G N -1.078 107.617 108.800 -0.175 0.000 2.421 34 G HA2 -0.102 3.826 3.960 -0.053 0.000 0.217 34 G HA3 -0.102 3.826 3.960 -0.053 0.000 0.217 34 G C 1.515 176.402 174.900 -0.022 0.000 1.143 34 G CA 0.934 46.024 45.100 -0.016 0.000 0.784 34 G HN 0.490 nan 8.290 nan 0.000 0.541 35 M N 0.868 120.430 119.600 -0.063 0.000 2.558 35 M HA 0.260 4.708 4.480 -0.053 0.000 0.255 35 M C 1.459 177.750 176.300 -0.014 0.000 1.113 35 M CA -0.140 55.140 55.300 -0.034 0.000 1.097 35 M CB 0.228 32.809 32.600 -0.032 0.000 1.426 35 M HN 0.179 nan 8.290 nan 0.000 0.488 36 A N 1.636 124.450 122.820 -0.009 0.000 2.477 36 A HA 0.168 4.456 4.320 -0.053 0.000 0.246 36 A C -0.066 177.520 177.584 0.004 0.000 1.078 36 A CA 0.145 52.205 52.037 0.039 0.000 0.770 36 A CB 0.052 19.119 19.000 0.111 0.000 1.011 36 A HN 0.368 nan 8.150 nan 0.000 0.494 37 K N 3.821 124.229 120.400 0.013 0.000 2.533 37 K HA 0.294 4.582 4.320 -0.053 0.000 0.207 37 K C -2.649 173.969 176.600 0.030 0.000 1.052 37 K CA -1.426 54.847 56.287 -0.023 0.000 1.030 37 K CB 1.100 33.583 32.500 -0.029 0.000 1.522 37 K HN 0.574 nan 8.250 nan 0.000 0.543 38 P HA 0.037 nan 4.420 nan 0.000 0.272 38 P C -0.809 176.623 177.300 0.220 0.000 1.230 38 P CA -0.373 62.822 63.100 0.157 0.000 0.788 38 P CB 0.708 32.536 31.700 0.214 0.000 0.949 39 N N 1.618 120.436 118.700 0.195 0.000 2.419 39 N HA 0.290 4.998 4.740 -0.053 0.000 0.277 39 N C -0.393 175.242 175.510 0.208 0.000 1.006 39 N CA -0.311 52.867 53.050 0.214 0.000 0.923 39 N CB 1.302 39.867 38.487 0.130 0.000 1.140 39 N HN 0.490 nan 8.380 nan 0.000 0.488 40 M N 3.933 123.675 119.600 0.236 0.000 2.149 40 M HA 0.457 4.904 4.480 -0.053 0.000 0.342 40 M C -1.353 175.059 176.300 0.187 0.000 1.068 40 M CA -0.504 54.865 55.300 0.115 0.000 0.991 40 M CB 0.542 33.039 32.600 -0.171 0.000 1.596 40 M HN 0.371 nan 8.290 nan 0.000 0.439 41 I N 6.776 127.426 120.570 0.133 0.000 2.354 41 I HA 0.397 4.535 4.170 -0.053 0.000 0.286 41 I C -0.829 175.362 176.117 0.124 0.000 1.007 41 I CA -0.361 61.015 61.300 0.128 0.000 1.167 41 I CB 1.302 39.342 38.000 0.067 0.000 1.320 41 I HN 0.660 nan 8.210 nan 0.000 0.458 42 I N 5.902 126.583 120.570 0.185 0.000 2.377 42 I HA 0.477 4.615 4.170 -0.053 0.000 0.293 42 I C 0.070 176.250 176.117 0.106 0.000 0.987 42 I CA -0.115 61.273 61.300 0.147 0.000 1.185 42 I CB 1.749 39.880 38.000 0.218 0.000 1.341 42 I HN 0.650 nan 8.210 nan 0.000 0.455 43 S N 5.025 120.745 115.700 0.034 0.000 2.618 43 S HA 0.848 5.286 4.470 -0.053 0.000 0.277 43 S C -1.042 173.528 174.600 -0.049 0.000 1.138 43 S CA -0.749 57.453 58.200 0.004 0.000 0.844 43 S CB 2.333 65.527 63.200 -0.011 0.000 1.127 43 S HN 0.263 nan 8.310 nan 0.000 0.474 44 V N 1.848 121.732 119.914 -0.049 0.000 2.686 44 V HA 0.563 4.651 4.120 -0.053 0.000 0.306 44 V C -1.185 174.865 176.094 -0.073 0.000 1.065 44 V CA -0.766 61.482 62.300 -0.086 0.000 0.894 44 V CB 1.909 33.695 31.823 -0.062 0.000 1.004 44 V HN 0.958 nan 8.190 nan 0.000 0.424 45 N N 3.719 122.361 118.700 -0.097 0.000 2.682 45 N HA 0.498 5.206 4.740 -0.053 0.000 0.252 45 N C 0.648 176.110 175.510 -0.081 0.000 1.081 45 N CA 0.642 53.646 53.050 -0.076 0.000 0.844 45 N CB 1.988 40.430 38.487 -0.074 0.000 1.167 45 N HN 1.089 nan 8.380 nan 0.000 0.523 46 G N 3.594 112.356 108.800 -0.064 0.000 2.565 46 G HA2 -0.396 3.532 3.960 -0.053 0.000 0.295 46 G HA3 -0.396 3.532 3.960 -0.053 0.000 0.295 46 G C 0.381 175.235 174.900 -0.075 0.000 1.165 46 G CA 0.944 46.009 45.100 -0.059 0.000 0.977 46 G HN 0.612 nan 8.290 nan 0.000 0.546 47 D N 0.131 120.482 120.400 -0.082 0.000 2.339 47 D HA 0.359 4.967 4.640 -0.053 0.000 0.217 47 D C 0.788 176.991 176.300 -0.161 0.000 1.050 47 D CA 0.432 54.374 54.000 -0.097 0.000 0.856 47 D CB 0.358 41.120 40.800 -0.064 0.000 0.922 47 D HN 0.550 nan 8.370 nan 0.000 0.518 48 V N 1.516 121.320 119.914 -0.185 0.000 2.350 48 V HA 0.306 4.394 4.120 -0.053 0.000 0.276 48 V C 0.181 176.059 176.094 -0.359 0.000 1.028 48 V CA -0.740 61.395 62.300 -0.276 0.000 0.860 48 V CB 1.230 32.929 31.823 -0.206 0.000 0.990 48 V HN 0.111 nan 8.190 nan 0.000 0.453 49 I N 3.984 124.170 120.570 -0.641 0.000 2.359 49 I HA 0.417 4.554 4.170 -0.053 0.000 0.294 49 I C 0.269 175.968 176.117 -0.696 0.000 0.987 49 I CA 0.006 60.883 61.300 -0.705 0.000 1.225 49 I CB 1.876 39.297 38.000 -0.965 0.000 1.366 49 I HN 0.509 nan 8.210 nan 0.000 0.466 50 T N 7.152 121.510 114.554 -0.326 0.000 2.786 50 T HA 0.602 4.920 4.350 -0.053 0.000 0.283 50 T C -0.255 174.425 174.700 -0.033 0.000 0.992 50 T CA -0.294 61.712 62.100 -0.156 0.000 0.954 50 T CB 0.859 69.666 68.868 -0.102 0.000 0.934 50 T HN 0.254 nan 8.240 nan 0.000 0.440 51 I N 3.672 124.282 120.570 0.068 0.000 2.382 51 I HA 0.378 4.516 4.170 -0.053 0.000 0.286 51 I C 0.108 176.271 176.117 0.076 0.000 1.002 51 I CA -0.755 60.599 61.300 0.090 0.000 1.135 51 I CB 1.398 39.475 38.000 0.129 0.000 1.288 51 I HN 0.294 nan 8.210 nan 0.000 0.448 52 K N 3.836 124.272 120.400 0.060 0.000 2.123 52 K HA 0.620 4.908 4.320 -0.053 0.000 0.259 52 K C -0.477 176.161 176.600 0.064 0.000 0.960 52 K CA -0.654 55.666 56.287 0.056 0.000 0.872 52 K CB 2.115 34.642 32.500 0.045 0.000 1.079 52 K HN 0.453 nan 8.250 nan 0.000 0.440 53 S N 1.961 117.702 115.700 0.069 0.000 2.647 53 S HA 0.233 4.671 4.470 -0.053 0.000 0.300 53 S C -1.409 173.239 174.600 0.080 0.000 1.129 53 S CA -0.772 57.481 58.200 0.090 0.000 1.029 53 S CB 0.706 63.971 63.200 0.108 0.000 1.007 53 S HN 0.507 nan 8.310 nan 0.000 0.484 54 E N 2.399 122.654 120.200 0.091 0.000 2.176 54 E HA 0.636 4.954 4.350 -0.053 0.000 0.267 54 E C -0.890 175.764 176.600 0.091 0.000 0.893 54 E CA -0.661 55.782 56.400 0.071 0.000 0.761 54 E CB 1.893 31.628 29.700 0.058 0.000 1.133 54 E HN 0.676 nan 8.360 nan 0.000 0.409 55 S N -0.119 115.630 115.700 0.081 0.000 2.611 55 S HA 0.183 4.621 4.470 -0.053 0.000 0.268 55 S C 0.800 175.453 174.600 0.088 0.000 1.156 55 S CA -0.381 57.882 58.200 0.105 0.000 0.817 55 S CB 1.079 64.380 63.200 0.167 0.000 1.122 55 S HN 0.506 nan 8.310 nan 0.000 0.466 56 T N -0.795 113.819 114.554 0.101 0.000 2.929 56 T HA -0.077 4.241 4.350 -0.053 0.000 0.271 56 T C 1.411 176.189 174.700 0.131 0.000 1.085 56 T CA 1.436 63.590 62.100 0.090 0.000 1.125 56 T CB -0.740 68.177 68.868 0.082 0.000 0.874 56 T HN 0.640 nan 8.240 nan 0.000 0.494 57 F N 2.259 122.228 119.950 0.031 0.000 2.060 57 F HA 0.346 4.840 4.527 -0.055 0.000 0.295 57 F C 0.733 176.554 175.800 0.034 0.000 1.120 57 F CA 0.546 58.566 58.000 0.033 0.000 1.205 57 F CB -0.128 38.898 39.000 0.044 0.000 0.986 57 F HN 0.160 nan 8.300 nan 0.000 0.470 58 K N -0.126 120.010 120.400 -0.441 0.000 2.578 58 K HA 0.237 4.525 4.320 -0.053 0.000 0.269 58 K C -1.813 174.673 176.600 -0.190 0.000 0.941 58 K CA -0.747 55.229 56.287 -0.518 0.000 0.847 58 K CB 1.019 32.921 32.500 -0.997 0.000 1.397 58 K HN -0.066 nan 8.250 nan 0.000 0.422 59 N N 1.622 120.247 118.700 -0.126 0.000 2.426 59 N HA 0.312 5.020 4.740 -0.053 0.000 0.275 59 N C -1.037 174.446 175.510 -0.044 0.000 1.019 59 N CA -0.191 52.830 53.050 -0.049 0.000 0.941 59 N CB 1.759 40.230 38.487 -0.026 0.000 1.123 59 N HN 0.648 nan 8.380 nan 0.000 0.486 60 T N -1.586 112.967 114.554 -0.001 0.000 2.916 60 T HA 0.688 5.006 4.350 -0.053 0.000 0.292 60 T C -0.709 174.016 174.700 0.042 0.000 1.064 60 T CA -0.916 61.195 62.100 0.018 0.000 1.011 60 T CB 2.440 71.331 68.868 0.039 0.000 1.152 60 T HN 0.437 nan 8.240 nan 0.000 0.510 61 E N 1.013 121.244 120.200 0.053 0.000 2.321 61 E HA 0.544 4.862 4.350 -0.053 0.000 0.281 61 E C -1.404 175.250 176.600 0.090 0.000 0.910 61 E CA -1.031 55.406 56.400 0.062 0.000 0.770 61 E CB 1.660 31.381 29.700 0.036 0.000 1.225 61 E HN 0.868 nan 8.360 nan 0.000 0.417 62 I N 0.167 120.807 120.570 0.117 0.000 2.569 62 I HA 0.690 4.828 4.170 -0.053 0.000 0.296 62 I C -0.793 175.381 176.117 0.094 0.000 1.028 62 I CA -0.700 60.690 61.300 0.150 0.000 1.082 62 I CB 2.310 40.469 38.000 0.265 0.000 1.264 62 I HN 0.218 nan 8.210 nan 0.000 0.429 63 S N 5.302 120.978 115.700 -0.040 0.000 2.502 63 S HA 0.866 5.304 4.470 -0.053 0.000 0.304 63 S C -0.872 173.522 174.600 -0.344 0.000 1.097 63 S CA -0.519 57.573 58.200 -0.181 0.000 1.045 63 S CB 1.375 64.477 63.200 -0.164 0.000 1.019 63 S HN 0.635 nan 8.310 nan 0.000 0.481 64 F N 0.137 119.779 119.950 -0.515 0.000 2.713 64 F HA 0.726 5.222 4.527 -0.051 0.000 0.311 64 F C -1.610 174.003 175.800 -0.313 0.000 1.141 64 F CA -1.387 56.234 58.000 -0.632 0.000 0.939 64 F CB 0.660 39.054 39.000 -1.009 0.000 1.325 64 F HN 0.333 nan 8.300 nan 0.000 0.453 65 I N 2.989 123.513 120.570 -0.076 0.000 2.377 65 I HA 0.334 4.472 4.170 -0.053 0.000 0.293 65 I C -0.357 175.843 176.117 0.138 0.000 0.987 65 I CA -0.946 60.330 61.300 -0.040 0.000 1.185 65 I CB 1.755 39.736 38.000 -0.033 0.000 1.341 65 I HN 0.517 nan 8.210 nan 0.000 0.455 66 L N 6.191 127.487 121.223 0.122 0.000 2.640 66 L HA 0.029 4.337 4.340 -0.053 0.000 0.280 66 L C 1.376 178.309 176.870 0.105 0.000 1.229 66 L CA 0.724 55.653 54.840 0.149 0.000 0.919 66 L CB -0.282 41.828 42.059 0.085 0.000 1.168 66 L HN 1.055 nan 8.230 nan 0.000 0.496 67 G N 2.327 111.192 108.800 0.108 0.000 2.148 67 G HA2 -0.301 3.627 3.960 -0.053 0.000 0.254 67 G HA3 -0.301 3.627 3.960 -0.053 0.000 0.254 67 G C 0.099 175.053 174.900 0.090 0.000 0.981 67 G CA 0.277 45.426 45.100 0.081 0.000 0.670 67 G HN 0.667 nan 8.290 nan 0.000 0.528 68 Q N 0.378 120.256 119.800 0.129 0.000 2.357 68 Q HA 0.473 4.781 4.340 -0.053 0.000 0.266 68 Q C 0.023 176.159 176.000 0.227 0.000 1.021 68 Q CA -0.620 55.266 55.803 0.138 0.000 0.784 68 Q CB 0.880 29.684 28.738 0.110 0.000 1.243 68 Q HN 0.483 nan 8.270 nan 0.000 0.465 69 E N 3.689 123.990 120.200 0.168 0.000 2.413 69 E HA 0.161 4.479 4.350 -0.053 0.000 0.263 69 E C -1.148 175.604 176.600 0.253 0.000 1.015 69 E CA 0.061 56.552 56.400 0.153 0.000 0.916 69 E CB 0.413 30.148 29.700 0.059 0.000 0.947 69 E HN 0.430 nan 8.360 nan 0.000 0.440 70 F N 0.994 120.956 119.950 0.020 0.000 2.645 70 F HA 0.422 4.918 4.527 -0.051 0.000 0.310 70 F C -1.129 174.686 175.800 0.025 0.000 1.102 70 F CA -1.436 56.579 58.000 0.025 0.000 0.952 70 F CB 0.929 39.950 39.000 0.036 0.000 1.326 70 F HN 0.125 nan 8.300 nan 0.000 0.456 71 D N 1.920 122.371 120.400 0.084 0.000 2.308 71 D HA 0.201 4.809 4.640 -0.053 0.000 0.251 71 D C -0.838 175.483 176.300 0.035 0.000 1.127 71 D CA 0.208 54.206 54.000 -0.004 0.000 0.876 71 D CB 1.858 42.687 40.800 0.048 0.000 1.176 71 D HN 0.814 nan 8.370 nan 0.000 0.446 72 E N 1.299 121.453 120.200 -0.076 0.000 2.248 72 E HA 0.382 4.700 4.350 -0.053 0.000 0.267 72 E C -1.490 175.097 176.600 -0.022 0.000 0.877 72 E CA -0.837 55.559 56.400 -0.007 0.000 0.759 72 E CB 1.649 31.299 29.700 -0.083 0.000 1.182 72 E HN 0.041 nan 8.360 nan 0.000 0.418 73 V N 4.538 124.459 119.914 0.012 0.000 2.364 73 V HA 0.217 4.305 4.120 -0.053 0.000 0.272 73 V C 0.557 176.640 176.094 -0.017 0.000 1.036 73 V CA -0.406 61.884 62.300 -0.016 0.000 0.880 73 V CB 0.870 32.692 31.823 -0.002 0.000 0.991 73 V HN 0.876 nan 8.190 nan 0.000 0.460 74 T N 2.555 117.073 114.554 -0.060 0.000 2.816 74 T HA 0.466 4.783 4.350 -0.053 0.000 0.282 74 T C 1.530 176.227 174.700 -0.004 0.000 0.993 74 T CA 0.067 62.142 62.100 -0.041 0.000 0.994 74 T CB 1.413 70.209 68.868 -0.120 0.000 1.025 74 T HN 0.707 nan 8.240 nan 0.000 0.529 75 A N 1.089 123.941 122.820 0.053 0.000 1.986 75 A HA -0.123 4.165 4.320 -0.053 0.000 0.220 75 A C 1.850 179.510 177.584 0.126 0.000 1.171 75 A CA 1.810 53.902 52.037 0.092 0.000 0.640 75 A CB -0.923 18.243 19.000 0.277 0.000 0.811 75 A HN 0.981 nan 8.150 nan 0.000 0.451 76 D N -2.125 118.333 120.400 0.098 0.000 2.342 76 D HA 0.060 4.668 4.640 -0.053 0.000 0.221 76 D C -0.551 175.747 176.300 -0.003 0.000 1.101 76 D CA 0.548 54.592 54.000 0.073 0.000 0.837 76 D CB -0.260 40.550 40.800 0.018 0.000 0.938 76 D HN 0.348 nan 8.370 nan 0.000 0.508 77 D N 0.276 120.661 120.400 -0.025 0.000 3.091 77 D HA -0.150 4.458 4.640 -0.053 0.000 0.216 77 D C -0.162 176.095 176.300 -0.072 0.000 1.129 77 D CA 0.366 54.344 54.000 -0.037 0.000 0.913 77 D CB -1.332 39.462 40.800 -0.010 0.000 1.101 77 D HN 0.450 nan 8.370 nan 0.000 0.426 78 R N 0.495 120.905 120.500 -0.150 0.000 2.441 78 R HA 0.343 4.651 4.340 -0.053 0.000 0.284 78 R C 0.516 176.707 176.300 -0.181 0.000 1.070 78 R CA 0.023 55.977 56.100 -0.243 0.000 1.047 78 R CB 0.916 30.867 30.300 -0.582 0.000 1.016 78 R HN -0.087 nan 8.270 nan 0.000 0.477 79 K N 2.535 122.870 120.400 -0.108 0.000 2.292 79 K HA 0.234 4.522 4.320 -0.053 0.000 0.270 79 K C -0.530 176.048 176.600 -0.037 0.000 1.062 79 K CA -0.481 55.773 56.287 -0.054 0.000 0.916 79 K CB 1.273 33.772 32.500 -0.002 0.000 1.166 79 K HN 0.346 nan 8.250 nan 0.000 0.458 80 V N -0.752 119.114 119.914 -0.080 0.000 3.046 80 V HA 0.556 4.644 4.120 -0.053 0.000 0.316 80 V C -0.840 175.212 176.094 -0.069 0.000 1.104 80 V CA -1.157 61.116 62.300 -0.044 0.000 1.006 80 V CB 1.968 33.695 31.823 -0.160 0.000 1.058 80 V HN 0.422 nan 8.190 nan 0.000 0.440 81 K N 2.203 122.583 120.400 -0.033 0.000 2.263 81 K HA 0.585 4.873 4.320 -0.053 0.000 0.272 81 K C -0.530 175.966 176.600 -0.172 0.000 1.033 81 K CA 0.018 56.244 56.287 -0.100 0.000 0.884 81 K CB 1.508 33.992 32.500 -0.027 0.000 1.107 81 K HN 0.833 nan 8.250 nan 0.000 0.460 82 S N 1.244 116.689 115.700 -0.425 0.000 2.475 82 S HA 0.527 4.965 4.470 -0.053 0.000 0.298 82 S C -0.391 173.970 174.600 -0.399 0.000 1.119 82 S CA -0.538 57.366 58.200 -0.494 0.000 1.085 82 S CB 1.437 64.072 63.200 -0.943 0.000 1.028 82 S HN 0.427 nan 8.310 nan 0.000 0.489 83 T N 3.079 117.567 114.554 -0.110 0.000 2.928 83 T HA 0.553 4.871 4.350 -0.053 0.000 0.296 83 T C -0.714 173.987 174.700 0.002 0.000 1.000 83 T CA -0.388 61.713 62.100 0.002 0.000 0.989 83 T CB 0.623 69.507 68.868 0.026 0.000 1.005 83 T HN 0.439 nan 8.240 nan 0.000 0.442 84 I N 3.249 123.803 120.570 -0.027 0.000 2.465 84 I HA 0.575 4.713 4.170 -0.053 0.000 0.291 84 I C 0.358 176.486 176.117 0.018 0.000 1.014 84 I CA -0.789 60.445 61.300 -0.110 0.000 1.093 84 I CB 2.243 39.934 38.000 -0.513 0.000 1.267 84 I HN 0.703 nan 8.210 nan 0.000 0.431 85 T N 2.941 117.505 114.554 0.018 0.000 2.887 85 T HA 0.687 5.005 4.350 -0.053 0.000 0.292 85 T C -0.972 173.742 174.700 0.024 0.000 1.087 85 T CA -0.836 61.287 62.100 0.038 0.000 1.009 85 T CB 2.230 71.119 68.868 0.036 0.000 1.203 85 T HN 0.285 nan 8.240 nan 0.000 0.518 86 L N 1.835 123.078 121.223 0.033 0.000 2.298 86 L HA 0.665 4.972 4.340 -0.053 0.000 0.284 86 L C -1.235 175.662 176.870 0.045 0.000 1.013 86 L CA -0.121 54.740 54.840 0.035 0.000 0.824 86 L CB 1.137 43.224 42.059 0.047 0.000 1.221 86 L HN 0.839 nan 8.230 nan 0.000 0.418 87 D N 4.040 124.469 120.400 0.049 0.000 2.421 87 D HA 0.457 5.065 4.640 -0.053 0.000 0.254 87 D C 0.701 177.032 176.300 0.052 0.000 1.238 87 D CA 0.343 54.369 54.000 0.044 0.000 0.919 87 D CB 1.107 41.929 40.800 0.036 0.000 1.152 87 D HN 0.817 nan 8.370 nan 0.000 0.552 88 G N 2.645 111.475 108.800 0.050 0.000 2.323 88 G HA2 -0.045 3.883 3.960 -0.053 0.000 0.292 88 G HA3 -0.045 3.883 3.960 -0.053 0.000 0.292 88 G C 1.110 176.049 174.900 0.065 0.000 1.040 88 G CA 0.708 45.837 45.100 0.048 0.000 0.942 88 G HN 1.544 nan 8.290 nan 0.000 0.506 89 G N -3.278 105.577 108.800 0.092 0.000 2.179 89 G HA2 -0.040 3.888 3.960 -0.053 0.000 0.260 89 G HA3 -0.040 3.888 3.960 -0.053 0.000 0.260 89 G C 0.376 175.415 174.900 0.232 0.000 0.977 89 G CA 0.592 45.777 45.100 0.141 0.000 0.641 89 G HN 1.706 nan 8.290 nan 0.000 0.533 90 V N 1.713 121.726 119.914 0.164 0.000 2.398 90 V HA 0.513 4.601 4.120 -0.053 0.000 0.286 90 V C 0.870 177.006 176.094 0.070 0.000 1.026 90 V CA -0.751 61.645 62.300 0.159 0.000 0.868 90 V CB 1.780 33.657 31.823 0.089 0.000 0.982 90 V HN 0.279 nan 8.190 nan 0.000 0.443 91 L N 5.677 126.881 121.223 -0.031 0.000 2.342 91 L HA 0.322 4.630 4.340 -0.053 0.000 0.285 91 L C -0.441 176.388 176.870 -0.069 0.000 1.095 91 L CA -0.118 54.620 54.840 -0.169 0.000 0.843 91 L CB 1.113 42.886 42.059 -0.477 0.000 1.201 91 L HN 0.423 nan 8.230 nan 0.000 0.445 92 V N 3.945 123.845 119.914 -0.025 0.000 2.347 92 V HA 0.235 4.323 4.120 -0.053 0.000 0.280 92 V C -0.146 175.974 176.094 0.042 0.000 1.021 92 V CA -0.549 61.759 62.300 0.013 0.000 0.847 92 V CB 1.229 33.065 31.823 0.022 0.000 0.990 92 V HN 0.635 nan 8.190 nan 0.000 0.444 93 H N 4.153 123.174 119.070 -0.082 0.000 2.646 93 H HA 0.697 5.221 4.556 -0.053 0.000 0.328 93 H C -1.505 173.785 175.328 -0.063 0.000 0.998 93 H CA -0.717 55.266 56.048 -0.109 0.000 1.225 93 H CB 1.810 31.481 29.762 -0.151 0.000 1.457 93 H HN 0.480 nan 8.280 nan 0.000 0.505 94 V N 5.783 125.794 119.914 0.161 0.000 2.459 94 V HA 0.210 4.298 4.120 -0.053 0.000 0.295 94 V C -0.389 175.720 176.094 0.024 0.000 1.029 94 V CA -0.707 61.617 62.300 0.040 0.000 0.874 94 V CB 1.649 33.500 31.823 0.046 0.000 0.985 94 V HN 0.817 nan 8.190 nan 0.000 0.438 95 Q N 3.732 123.514 119.800 -0.031 0.000 2.322 95 Q HA 0.581 4.889 4.340 -0.053 0.000 0.265 95 Q C -1.018 175.106 176.000 0.206 0.000 0.985 95 Q CA -0.606 55.198 55.803 0.001 0.000 0.849 95 Q CB 2.607 31.261 28.738 -0.140 0.000 1.274 95 Q HN 0.594 nan 8.270 nan 0.000 0.449 96 K N 2.561 123.084 120.400 0.205 0.000 2.345 96 K HA 0.614 4.902 4.320 -0.053 0.000 0.255 96 K C -1.494 175.331 176.600 0.375 0.000 0.934 96 K CA -0.678 55.764 56.287 0.258 0.000 0.801 96 K CB 1.633 34.187 32.500 0.090 0.000 1.137 96 K HN 0.655 nan 8.250 nan 0.000 0.424 97 W N 1.650 122.921 121.300 -0.048 0.000 3.800 97 W HA 0.275 4.904 4.660 -0.052 0.000 0.299 97 W C -1.342 175.155 176.519 -0.037 0.000 1.231 97 W CA -0.754 56.566 57.345 -0.042 0.000 1.232 97 W CB 0.671 30.105 29.460 -0.044 0.000 1.291 97 W HN 0.557 nan 8.180 nan 0.000 0.514 98 D N 3.100 123.410 120.400 -0.149 0.000 2.723 98 D HA -0.142 4.466 4.640 -0.053 0.000 0.236 98 D C 1.478 177.590 176.300 -0.313 0.000 1.138 98 D CA 2.777 56.633 54.000 -0.240 0.000 0.676 98 D CB -1.248 39.383 40.800 -0.283 0.000 1.069 98 D HN 1.748 nan 8.370 nan 0.000 0.430 99 G N -0.808 107.850 108.800 -0.238 0.000 2.189 99 G HA2 -0.391 3.537 3.960 -0.053 0.000 0.267 99 G HA3 -0.391 3.537 3.960 -0.053 0.000 0.267 99 G C 0.416 175.139 174.900 -0.295 0.000 0.975 99 G CA 1.104 46.080 45.100 -0.208 0.000 0.644 99 G HN 0.522 nan 8.290 nan 0.000 0.537 100 K N -0.109 119.977 120.400 -0.524 0.000 2.139 100 K HA 0.707 4.995 4.320 -0.053 0.000 0.243 100 K C -0.152 176.153 176.600 -0.492 0.000 0.983 100 K CA -0.052 55.840 56.287 -0.657 0.000 0.890 100 K CB 1.879 33.656 32.500 -1.206 0.000 1.090 100 K HN 0.256 nan 8.250 nan 0.000 0.445 101 S N 0.330 115.874 115.700 -0.260 0.000 2.540 101 S HA 0.418 4.856 4.470 -0.053 0.000 0.275 101 S C -1.358 173.343 174.600 0.169 0.000 1.123 101 S CA -0.534 57.686 58.200 0.033 0.000 0.907 101 S CB 1.918 65.121 63.200 0.005 0.000 1.081 101 S HN 0.559 nan 8.310 nan 0.000 0.476 102 T N 2.113 116.841 114.554 0.291 0.000 2.909 102 T HA 0.718 5.036 4.350 -0.053 0.000 0.299 102 T C -1.301 173.467 174.700 0.113 0.000 1.073 102 T CA -0.215 62.025 62.100 0.234 0.000 0.999 102 T CB 1.780 70.841 68.868 0.321 0.000 1.098 102 T HN 0.634 nan 8.240 nan 0.000 0.477 103 T N 4.176 118.787 114.554 0.095 0.000 2.824 103 T HA 0.602 4.920 4.350 -0.053 0.000 0.282 103 T C -0.543 174.145 174.700 -0.019 0.000 0.993 103 T CA -0.455 61.657 62.100 0.019 0.000 0.967 103 T CB 0.570 69.458 68.868 0.032 0.000 0.960 103 T HN 0.516 nan 8.240 nan 0.000 0.441 104 I N 3.445 123.967 120.570 -0.079 0.000 2.355 104 I HA 0.388 4.526 4.170 -0.053 0.000 0.288 104 I C 0.068 176.171 176.117 -0.024 0.000 0.999 104 I CA -0.785 60.467 61.300 -0.080 0.000 1.163 104 I CB 1.343 39.265 38.000 -0.130 0.000 1.316 104 I HN 0.291 nan 8.210 nan 0.000 0.454 105 K N 7.053 127.439 120.400 -0.024 0.000 2.235 105 K HA 0.592 4.880 4.320 -0.053 0.000 0.266 105 K C -0.696 175.898 176.600 -0.010 0.000 0.980 105 K CA -0.765 55.518 56.287 -0.007 0.000 0.849 105 K CB 1.842 34.345 32.500 0.006 0.000 1.098 105 K HN 0.491 nan 8.250 nan 0.000 0.445 106 R N 2.932 123.425 120.500 -0.011 0.000 2.437 106 R HA 0.273 4.581 4.340 -0.053 0.000 0.310 106 R C -0.561 175.856 176.300 0.194 0.000 0.955 106 R CA -0.788 55.324 56.100 0.019 0.000 0.851 106 R CB 1.547 31.801 30.300 -0.077 0.000 1.161 106 R HN 0.613 nan 8.270 nan 0.000 0.446 107 K N 1.700 122.204 120.400 0.173 0.000 2.477 107 K HA 0.493 4.781 4.320 -0.053 0.000 0.255 107 K C -0.721 175.844 176.600 -0.058 0.000 0.952 107 K CA -1.197 55.182 56.287 0.155 0.000 0.826 107 K CB 1.939 34.483 32.500 0.073 0.000 1.331 107 K HN 0.161 nan 8.250 nan 0.000 0.437 108 R N 1.749 122.114 120.500 -0.224 0.000 2.254 108 R HA 0.220 4.528 4.340 -0.053 0.000 0.318 108 R C -0.837 175.381 176.300 -0.137 0.000 1.031 108 R CA -0.269 55.655 56.100 -0.293 0.000 0.905 108 R CB 0.924 30.965 30.300 -0.432 0.000 1.050 108 R HN 0.883 nan 8.270 nan 0.000 0.456 109 E N 3.521 123.666 120.200 -0.092 0.000 2.343 109 E HA 0.156 4.474 4.350 -0.053 0.000 0.260 109 E C -0.718 175.874 176.600 -0.014 0.000 0.908 109 E CA -0.363 56.012 56.400 -0.041 0.000 0.814 109 E CB 0.640 30.324 29.700 -0.026 0.000 1.302 109 E HN 0.531 nan 8.360 nan 0.000 0.408 110 D N 2.850 123.246 120.400 -0.007 0.000 3.955 110 D HA -0.260 4.348 4.640 -0.053 0.000 0.142 110 D C 0.291 176.613 176.300 0.036 0.000 0.877 110 D CA 1.980 55.987 54.000 0.012 0.000 1.100 110 D CB -0.725 40.086 40.800 0.018 0.000 0.533 110 D HN 0.744 nan 8.370 nan 0.000 0.546 111 D N 1.284 121.724 120.400 0.066 0.000 2.463 111 D HA 0.200 4.808 4.640 -0.053 0.000 0.224 111 D C -0.072 176.359 176.300 0.219 0.000 1.174 111 D CA 0.017 54.096 54.000 0.131 0.000 0.829 111 D CB -0.069 40.790 40.800 0.099 0.000 0.993 111 D HN 0.215 nan 8.370 nan 0.000 0.497 112 K N 0.066 120.542 120.400 0.126 0.000 2.098 112 K HA 0.470 4.758 4.320 -0.053 0.000 0.258 112 K C -0.945 175.611 176.600 -0.075 0.000 0.973 112 K CA -1.167 55.184 56.287 0.106 0.000 0.898 112 K CB 1.888 34.419 32.500 0.051 0.000 1.057 112 K HN -0.043 nan 8.250 nan 0.000 0.447 113 L N 2.848 123.946 121.223 -0.209 0.000 2.280 113 L HA 0.302 4.610 4.340 -0.053 0.000 0.287 113 L C -1.246 175.548 176.870 -0.126 0.000 1.023 113 L CA -0.583 53.993 54.840 -0.441 0.000 0.819 113 L CB 1.481 42.861 42.059 -1.132 0.000 1.212 113 L HN 0.333 nan 8.230 nan 0.000 0.420 114 V N 6.012 125.876 119.914 -0.082 0.000 2.398 114 V HA 0.510 4.598 4.120 -0.053 0.000 0.286 114 V C -0.291 175.800 176.094 -0.005 0.000 1.026 114 V CA -0.697 61.597 62.300 -0.011 0.000 0.868 114 V CB 1.753 33.569 31.823 -0.012 0.000 0.982 114 V HN 0.465 nan 8.190 nan 0.000 0.443 115 V N 4.478 124.403 119.914 0.018 0.000 2.378 115 V HA 0.425 4.513 4.120 -0.053 0.000 0.288 115 V C -0.024 176.047 176.094 -0.038 0.000 1.016 115 V CA -0.541 61.755 62.300 -0.008 0.000 0.840 115 V CB 1.546 33.384 31.823 0.025 0.000 0.994 115 V HN 0.945 nan 8.190 nan 0.000 0.431 116 E N 3.898 124.070 120.200 -0.046 0.000 2.133 116 E HA 0.436 4.754 4.350 -0.053 0.000 0.274 116 E C -1.405 175.132 176.600 -0.104 0.000 0.930 116 E CA -0.446 55.919 56.400 -0.059 0.000 0.770 116 E CB 1.338 31.022 29.700 -0.027 0.000 1.104 116 E HN 0.751 nan 8.360 nan 0.000 0.403 117 C N 4.581 123.767 119.300 -0.191 0.000 2.298 117 C HA 0.528 4.956 4.460 -0.053 0.000 0.323 117 C C -0.244 174.617 174.990 -0.214 0.000 1.284 117 C CA -0.789 58.003 59.018 -0.378 0.000 1.577 117 C CB 0.442 27.614 27.740 -0.945 0.000 2.249 117 C HN 0.472 nan 8.230 nan 0.000 0.497 118 V N 4.946 124.883 119.914 0.039 0.000 2.448 118 V HA 0.640 4.728 4.120 -0.053 0.000 0.295 118 V C -0.283 176.018 176.094 0.344 0.000 1.025 118 V CA -0.244 62.165 62.300 0.182 0.000 0.859 118 V CB 1.600 33.480 31.823 0.094 0.000 0.988 118 V HN 0.842 nan 8.190 nan 0.000 0.431 119 M N 5.623 125.418 119.600 0.326 0.000 2.165 119 M HA 0.528 4.976 4.480 -0.053 0.000 0.283 119 M C -0.138 176.213 176.300 0.085 0.000 0.978 119 M CA -0.220 55.182 55.300 0.171 0.000 0.948 119 M CB 0.704 33.301 32.600 -0.005 0.000 1.599 119 M HN 0.692 nan 8.290 nan 0.000 0.450 120 K N 2.333 122.763 120.400 0.050 0.000 1.692 120 K HA -0.257 4.031 4.320 -0.053 0.000 0.132 120 K C 0.722 177.343 176.600 0.035 0.000 1.028 120 K CA 1.881 58.181 56.287 0.022 0.000 0.304 120 K CB -1.608 30.890 32.500 -0.002 0.000 0.686 120 K HN 0.958 nan 8.250 nan 0.000 0.815 121 G N 0.608 109.426 108.800 0.029 0.000 3.042 121 G HA2 0.337 4.265 3.960 -0.053 0.000 0.212 121 G HA3 0.337 4.265 3.960 -0.053 0.000 0.212 121 G C -0.201 174.727 174.900 0.048 0.000 1.166 121 G CA 0.101 45.220 45.100 0.032 0.000 0.767 121 G HN 0.133 nan 8.290 nan 0.000 0.546 122 V N 1.230 121.186 119.914 0.072 0.000 2.394 122 V HA 0.475 4.563 4.120 -0.053 0.000 0.282 122 V C -0.195 175.984 176.094 0.141 0.000 1.031 122 V CA -0.332 62.029 62.300 0.102 0.000 0.881 122 V CB 1.493 33.383 31.823 0.112 0.000 0.982 122 V HN 0.055 nan 8.190 nan 0.000 0.451 123 T N 3.548 118.165 114.554 0.106 0.000 2.809 123 T HA 0.394 4.712 4.350 -0.053 0.000 0.284 123 T C -0.231 174.512 174.700 0.072 0.000 0.992 123 T CA -0.318 61.831 62.100 0.082 0.000 0.957 123 T CB 1.426 70.323 68.868 0.048 0.000 0.942 123 T HN 0.668 nan 8.240 nan 0.000 0.439 124 S N 2.670 118.395 115.700 0.043 0.000 2.454 124 S HA 0.658 5.096 4.470 -0.053 0.000 0.306 124 S C -0.420 174.168 174.600 -0.019 0.000 1.100 124 S CA -0.515 57.712 58.200 0.045 0.000 1.087 124 S CB 0.705 63.987 63.200 0.136 0.000 1.019 124 S HN 0.620 nan 8.310 nan 0.000 0.480 125 T N 5.204 119.752 114.554 -0.010 0.000 2.792 125 T HA 0.551 4.869 4.350 -0.053 0.000 0.280 125 T C -0.572 174.091 174.700 -0.061 0.000 0.990 125 T CA -0.640 61.440 62.100 -0.034 0.000 0.960 125 T CB 0.948 69.806 68.868 -0.017 0.000 0.939 125 T HN 0.620 nan 8.240 nan 0.000 0.439 126 R N 1.585 122.038 120.500 -0.079 0.000 2.621 126 R HA 0.714 5.022 4.340 -0.053 0.000 0.292 126 R C -1.318 174.950 176.300 -0.053 0.000 0.969 126 R CA -0.764 55.261 56.100 -0.125 0.000 0.887 126 R CB 2.146 32.319 30.300 -0.211 0.000 1.180 126 R HN 0.377 nan 8.270 nan 0.000 0.450 127 V N 3.831 123.680 119.914 -0.108 0.000 2.495 127 V HA 0.435 4.523 4.120 -0.053 0.000 0.298 127 V C -1.048 175.000 176.094 -0.076 0.000 1.031 127 V CA -0.787 61.499 62.300 -0.023 0.000 0.871 127 V CB 1.217 33.030 31.823 -0.017 0.000 0.988 127 V HN 0.590 nan 8.190 nan 0.000 0.432 128 Y N 2.191 122.491 120.300 -0.001 0.000 2.446 128 Y HA 0.653 5.173 4.550 -0.050 0.000 0.338 128 Y C 0.426 176.464 175.900 0.231 0.000 1.055 128 Y CA -0.820 57.342 58.100 0.104 0.000 1.101 128 Y CB 1.749 40.283 38.460 0.123 0.000 1.221 128 Y HN 0.590 nan 8.280 nan 0.000 0.460 129 E N 1.217 121.685 120.200 0.446 0.000 2.369 129 E HA 0.460 4.778 4.350 -0.053 0.000 0.270 129 E C -0.986 175.807 176.600 0.323 0.000 0.909 129 E CA -1.326 55.330 56.400 0.426 0.000 0.775 129 E CB 1.928 31.747 29.700 0.198 0.000 1.270 129 E HN 0.463 nan 8.360 nan 0.000 0.445 130 R N 0.795 121.319 120.500 0.039 0.000 2.640 130 R HA 0.165 4.473 4.340 -0.053 0.000 0.270 130 R C 0.198 176.407 176.300 -0.152 0.000 1.024 130 R CA 0.011 55.896 56.100 -0.358 0.000 1.085 130 R CB 0.291 30.300 30.300 -0.485 0.000 0.963 130 R HN 0.505 nan 8.270 nan 0.000 0.426 131 A N 0.000 122.716 122.820 -0.174 0.000 2.254 131 A HA 0.000 4.288 4.320 -0.053 0.000 0.244 131 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 131 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486