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 1lid_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG 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 0.000 175.153 174.990 0.272 0.000 1.270 1 C CA 0.000 59.172 59.018 0.257 0.000 1.963 1 C CB 0.000 27.869 27.740 0.215 0.000 2.134 2 D N 2.375 122.867 120.400 0.154 0.000 2.182 2 D HA -0.016 4.624 4.640 -0.001 0.000 0.201 2 D C 2.114 178.470 176.300 0.094 0.000 0.986 2 D CA 1.762 55.825 54.000 0.106 0.000 0.847 2 D CB 0.132 40.967 40.800 0.058 0.000 0.942 2 D HN 0.734 nan 8.370 nan 0.000 0.467 3 A N -0.528 122.311 122.820 0.032 0.000 2.172 3 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 3 A C 1.345 178.834 177.584 -0.158 0.000 1.154 3 A CA 0.732 52.701 52.037 -0.115 0.000 0.701 3 A CB -0.570 18.253 19.000 -0.294 0.000 0.789 3 A HN 0.200 nan 8.150 nan 0.000 0.465 4 F N -0.990 119.044 119.950 0.140 0.000 2.714 4 F HA 0.167 4.694 4.527 -0.000 0.000 0.294 4 F C 0.905 176.902 175.800 0.328 0.000 1.120 4 F CA -0.121 57.984 58.000 0.175 0.000 1.398 4 F CB 0.043 39.065 39.000 0.037 0.000 1.120 4 F HN -0.173 nan 8.300 nan 0.000 0.589 5 V N 0.985 121.111 119.914 0.354 0.000 2.673 5 V HA 0.469 4.589 4.120 -0.001 0.000 0.303 5 V C 0.654 176.868 176.094 0.200 0.000 1.046 5 V CA 0.725 63.172 62.300 0.246 0.000 1.126 5 V CB 0.128 32.026 31.823 0.126 0.000 0.934 5 V HN 0.482 nan 8.190 nan 0.000 0.487 6 G N 4.031 112.913 108.800 0.137 0.000 2.369 6 G HA2 0.191 4.151 3.960 -0.001 0.000 0.295 6 G HA3 0.191 4.151 3.960 -0.001 0.000 0.295 6 G C -0.764 174.071 174.900 -0.109 0.000 1.298 6 G CA -0.461 44.580 45.100 -0.098 0.000 0.940 6 G HN 0.634 nan 8.290 nan 0.000 0.536 7 T N 0.550 114.924 114.554 -0.300 0.000 2.797 7 T HA 0.641 4.990 4.350 -0.001 0.000 0.279 7 T C -1.151 173.362 174.700 -0.313 0.000 0.991 7 T CA 0.102 62.114 62.100 -0.146 0.000 0.979 7 T CB 0.954 69.772 68.868 -0.082 0.000 0.943 7 T HN 0.479 nan 8.240 nan 0.000 0.444 8 W N 2.758 124.092 121.300 0.058 0.000 2.819 8 W HA 0.570 5.230 4.660 -0.000 0.000 0.337 8 W C -0.174 176.496 176.519 0.251 0.000 1.077 8 W CA -1.044 56.379 57.345 0.129 0.000 1.226 8 W CB 1.374 30.880 29.460 0.077 0.000 1.419 8 W HN 0.490 nan 8.180 nan 0.000 0.502 9 K N 1.902 122.581 120.400 0.464 0.000 2.316 9 K HA 0.738 5.058 4.320 -0.001 0.000 0.251 9 K C -1.132 175.525 176.600 0.096 0.000 0.934 9 K CA -1.160 55.301 56.287 0.290 0.000 0.802 9 K CB 2.290 34.864 32.500 0.122 0.000 1.171 9 K HN 0.467 nan 8.250 nan 0.000 0.426 10 L N 3.117 124.198 121.223 -0.236 0.000 2.455 10 L HA 0.005 4.345 4.340 -0.001 0.000 0.272 10 L C 0.240 176.930 176.870 -0.301 0.000 1.174 10 L CA 0.506 54.937 54.840 -0.682 0.000 0.869 10 L CB 1.165 42.864 42.059 -0.602 0.000 1.130 10 L HN 0.757 nan 8.230 nan 0.000 0.474 11 V N 2.494 122.241 119.914 -0.279 0.000 3.013 11 V HA 0.288 4.408 4.120 -0.001 0.000 0.238 11 V C 0.444 176.463 176.094 -0.125 0.000 1.161 11 V CA 1.002 63.224 62.300 -0.130 0.000 1.170 11 V CB 0.608 32.394 31.823 -0.061 0.000 0.917 11 V HN 0.934 nan 8.190 nan 0.000 0.478 12 S N -1.276 114.331 115.700 -0.155 0.000 2.570 12 S HA 0.705 5.174 4.470 -0.001 0.000 0.270 12 S C -0.823 173.699 174.600 -0.130 0.000 1.149 12 S CA -0.419 57.716 58.200 -0.107 0.000 0.837 12 S CB 2.250 65.415 63.200 -0.060 0.000 1.124 12 S HN 0.149 nan 8.310 nan 0.000 0.465 13 S N 0.153 115.802 115.700 -0.084 0.000 2.547 13 S HA 0.620 5.090 4.470 -0.001 0.000 0.281 13 S C -1.656 172.943 174.600 -0.001 0.000 1.118 13 S CA -0.427 57.731 58.200 -0.071 0.000 0.947 13 S CB 1.548 64.696 63.200 -0.086 0.000 1.053 13 S HN 0.850 nan 8.310 nan 0.000 0.482 14 E N 2.902 123.116 120.200 0.023 0.000 2.224 14 E HA 0.403 4.753 4.350 -0.001 0.000 0.265 14 E C -0.521 176.138 176.600 0.099 0.000 0.878 14 E CA -0.515 55.916 56.400 0.051 0.000 0.759 14 E CB 0.521 30.238 29.700 0.029 0.000 1.164 14 E HN 0.748 nan 8.360 nan 0.000 0.414 15 N N 2.919 121.687 118.700 0.112 0.000 2.741 15 N HA -0.248 4.492 4.740 -0.001 0.000 0.251 15 N C 0.191 175.827 175.510 0.209 0.000 1.112 15 N CA 0.953 54.082 53.050 0.131 0.000 0.750 15 N CB -1.441 37.111 38.487 0.109 0.000 1.119 15 N HN 0.527 nan 8.380 nan 0.000 0.561 16 F N 1.233 121.218 119.950 0.060 0.000 2.259 16 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 16 F C 2.101 177.975 175.800 0.124 0.000 1.088 16 F CA 1.584 59.643 58.000 0.098 0.000 1.358 16 F CB -0.159 38.873 39.000 0.053 0.000 1.040 16 F HN 0.099 nan 8.300 nan 0.000 0.505 17 D N -0.320 120.101 120.400 0.035 0.000 2.144 17 D HA -0.188 4.452 4.640 -0.001 0.000 0.200 17 D C 1.808 178.070 176.300 -0.063 0.000 0.978 17 D CA 1.574 55.529 54.000 -0.074 0.000 0.833 17 D CB -0.093 40.700 40.800 -0.011 0.000 0.961 17 D HN 0.179 nan 8.370 nan 0.000 0.470 18 D N -0.720 119.687 120.400 0.012 0.000 2.144 18 D HA -0.195 4.444 4.640 -0.001 0.000 0.199 18 D C 1.687 177.993 176.300 0.010 0.000 0.984 18 D CA 0.724 54.736 54.000 0.019 0.000 0.834 18 D CB -0.408 40.424 40.800 0.055 0.000 0.955 18 D HN 0.384 nan 8.370 nan 0.000 0.465 19 Y N 1.186 121.441 120.300 -0.075 0.000 2.145 19 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 19 Y C 2.391 178.197 175.900 -0.157 0.000 1.145 19 Y CA 1.487 59.539 58.100 -0.079 0.000 1.148 19 Y CB -0.308 38.135 38.460 -0.028 0.000 0.981 19 Y HN -0.151 nan 8.280 nan 0.000 0.507 20 M N 0.016 119.401 119.600 -0.358 0.000 2.159 20 M HA -0.229 4.251 4.480 -0.001 0.000 0.263 20 M C 2.044 178.182 176.300 -0.270 0.000 1.063 20 M CA 1.810 56.863 55.300 -0.412 0.000 1.110 20 M CB -0.274 32.075 32.600 -0.419 0.000 1.374 20 M HN 0.203 nan 8.290 nan 0.000 0.411 21 K N -0.078 120.214 120.400 -0.180 0.000 2.057 21 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 21 K C 1.923 178.457 176.600 -0.110 0.000 1.049 21 K CA 1.295 57.520 56.287 -0.104 0.000 0.931 21 K CB -0.164 32.305 32.500 -0.052 0.000 0.714 21 K HN 0.097 nan 8.250 nan 0.000 0.440 22 E N 0.842 120.957 120.200 -0.141 0.000 2.110 22 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 22 E C 1.729 178.249 176.600 -0.132 0.000 0.988 22 E CA 0.787 57.113 56.400 -0.122 0.000 0.804 22 E CB -0.014 29.616 29.700 -0.117 0.000 0.745 22 E HN -0.010 nan 8.360 nan 0.000 0.458 23 V N -0.901 118.868 119.914 -0.241 0.000 2.809 23 V HA -0.004 4.116 4.120 -0.001 0.000 0.256 23 V C 1.539 177.631 176.094 -0.004 0.000 1.080 23 V CA 1.268 63.492 62.300 -0.126 0.000 1.102 23 V CB -0.346 31.260 31.823 -0.362 0.000 0.705 23 V HN 0.553 nan 8.190 nan 0.000 0.475 24 G N -0.330 108.436 108.800 -0.056 0.000 2.135 24 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.183 24 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.183 24 G C 0.044 174.922 174.900 -0.036 0.000 1.004 24 G CA -0.051 45.040 45.100 -0.015 0.000 0.677 24 G HN 0.354 nan 8.290 nan 0.000 0.512 25 V N 1.089 120.953 119.914 -0.083 0.000 2.572 25 V HA 0.567 4.687 4.120 -0.001 0.000 0.291 25 V C 1.619 177.685 176.094 -0.046 0.000 1.039 25 V CA 0.328 62.578 62.300 -0.083 0.000 1.055 25 V CB 1.149 32.892 31.823 -0.134 0.000 0.969 25 V HN 0.741 nan 8.190 nan 0.000 0.482 26 G N 2.245 111.032 108.800 -0.022 0.000 2.636 26 G HA2 0.170 4.130 3.960 -0.001 0.000 0.246 26 G HA3 0.170 4.130 3.960 -0.001 0.000 0.246 26 G C 0.404 175.328 174.900 0.040 0.000 1.216 26 G CA -0.176 44.938 45.100 0.024 0.000 0.854 26 G HN 0.651 nan 8.290 nan 0.000 0.572 27 F N 2.121 122.043 119.950 -0.047 0.000 2.043 27 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 27 F C 2.702 178.472 175.800 -0.051 0.000 1.121 27 F CA 2.557 60.530 58.000 -0.046 0.000 1.199 27 F CB -0.404 38.575 39.000 -0.035 0.000 0.968 27 F HN 0.414 nan 8.300 nan 0.000 0.478 28 A N -0.842 121.962 122.820 -0.027 0.000 1.902 28 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 28 A C 2.181 179.648 177.584 -0.195 0.000 1.181 28 A CA 2.330 54.281 52.037 -0.144 0.000 0.623 28 A CB -1.440 17.548 19.000 -0.020 0.000 0.818 28 A HN 0.471 nan 8.150 nan 0.000 0.443 29 T N -0.293 114.182 114.554 -0.132 0.000 2.821 29 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 29 T C 2.004 176.603 174.700 -0.168 0.000 1.046 29 T CA 1.351 63.370 62.100 -0.134 0.000 1.139 29 T CB -0.233 68.584 68.868 -0.084 0.000 0.871 29 T HN 0.498 nan 8.240 nan 0.000 0.454 30 R N 0.855 121.240 120.500 -0.192 0.000 2.096 30 R HA -0.015 4.324 4.340 -0.001 0.000 0.235 30 R C 2.408 178.563 176.300 -0.243 0.000 1.127 30 R CA 0.848 56.825 56.100 -0.205 0.000 0.968 30 R CB -0.099 30.080 30.300 -0.202 0.000 0.861 30 R HN 0.183 nan 8.270 nan 0.000 0.440 31 K N 0.467 120.644 120.400 -0.372 0.000 2.057 31 K HA -0.039 4.281 4.320 -0.001 0.000 0.206 31 K C 2.152 178.585 176.600 -0.279 0.000 1.050 31 K CA 0.815 56.884 56.287 -0.364 0.000 0.935 31 K CB -0.520 31.673 32.500 -0.511 0.000 0.715 31 K HN 0.029 nan 8.250 nan 0.000 0.439 32 V N 1.605 121.327 119.914 -0.319 0.000 2.295 32 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 32 V C 2.442 178.331 176.094 -0.341 0.000 1.049 32 V CA 2.016 64.031 62.300 -0.475 0.000 1.024 32 V CB -0.946 30.561 31.823 -0.527 0.000 0.648 32 V HN 0.261 nan 8.190 nan 0.000 0.447 33 A N 0.686 123.413 122.820 -0.154 0.000 1.940 33 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 33 A C 2.349 179.991 177.584 0.098 0.000 1.176 33 A CA 1.935 53.992 52.037 0.034 0.000 0.631 33 A CB -1.157 17.912 19.000 0.114 0.000 0.814 33 A HN 0.564 nan 8.150 nan 0.000 0.446 34 G N -1.427 107.395 108.800 0.037 0.000 2.598 34 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.215 34 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.215 34 G C 1.418 176.340 174.900 0.037 0.000 1.131 34 G CA 0.839 45.977 45.100 0.064 0.000 0.785 34 G HN 0.489 nan 8.290 nan 0.000 0.539 35 M N 0.360 119.964 119.600 0.007 0.000 2.510 35 M HA 0.299 4.779 4.480 -0.001 0.000 0.256 35 M C 1.386 177.795 176.300 0.182 0.000 1.132 35 M CA -0.126 55.211 55.300 0.061 0.000 1.105 35 M CB 0.539 33.153 32.600 0.023 0.000 1.375 35 M HN 0.170 nan 8.290 nan 0.000 0.477 36 A N 1.546 124.496 122.820 0.216 0.000 2.388 36 A HA 0.235 4.555 4.320 -0.001 0.000 0.257 36 A C 0.141 177.810 177.584 0.141 0.000 1.095 36 A CA -0.154 52.065 52.037 0.304 0.000 0.791 36 A CB 0.226 19.440 19.000 0.357 0.000 1.029 36 A HN 0.300 nan 8.150 nan 0.000 0.489 37 K N 3.488 123.949 120.400 0.101 0.000 2.533 37 K HA 0.378 4.698 4.320 -0.001 0.000 0.207 37 K C -2.701 173.930 176.600 0.052 0.000 1.052 37 K CA -1.559 54.747 56.287 0.032 0.000 1.030 37 K CB 0.402 32.909 32.500 0.012 0.000 1.522 37 K HN 0.475 nan 8.250 nan 0.000 0.543 38 P HA 0.096 nan 4.420 nan 0.000 0.272 38 P C -1.017 176.412 177.300 0.215 0.000 1.230 38 P CA -0.346 62.842 63.100 0.146 0.000 0.788 38 P CB 0.630 32.436 31.700 0.177 0.000 0.949 39 N N 0.554 119.366 118.700 0.186 0.000 2.399 39 N HA 0.426 5.166 4.740 -0.001 0.000 0.295 39 N C -0.745 174.880 175.510 0.192 0.000 1.048 39 N CA -0.602 52.577 53.050 0.215 0.000 0.886 39 N CB 1.072 39.635 38.487 0.127 0.000 1.185 39 N HN 0.375 nan 8.380 nan 0.000 0.487 40 M N 3.494 123.209 119.600 0.191 0.000 2.227 40 M HA 0.462 4.942 4.480 -0.001 0.000 0.335 40 M C -1.609 174.792 176.300 0.167 0.000 1.053 40 M CA -0.618 54.721 55.300 0.065 0.000 0.973 40 M CB 0.956 33.422 32.600 -0.224 0.000 1.623 40 M HN 0.448 nan 8.290 nan 0.000 0.434 41 I N 6.127 126.770 120.570 0.121 0.000 2.389 41 I HA 0.442 4.612 4.170 -0.001 0.000 0.288 41 I C -0.847 175.341 176.117 0.118 0.000 0.999 41 I CA -0.251 61.126 61.300 0.128 0.000 1.129 41 I CB 1.675 39.716 38.000 0.068 0.000 1.288 41 I HN 0.611 nan 8.210 nan 0.000 0.444 42 I N 5.615 126.286 120.570 0.168 0.000 2.433 42 I HA 0.547 4.717 4.170 -0.001 0.000 0.292 42 I C -0.241 175.932 176.117 0.093 0.000 1.001 42 I CA -0.230 61.147 61.300 0.127 0.000 1.119 42 I CB 1.948 40.062 38.000 0.190 0.000 1.289 42 I HN 0.653 nan 8.210 nan 0.000 0.438 43 S N 4.825 120.540 115.700 0.026 0.000 2.588 43 S HA 0.834 5.304 4.470 -0.001 0.000 0.275 43 S C -1.081 173.489 174.600 -0.051 0.000 1.130 43 S CA -0.755 57.445 58.200 -0.001 0.000 0.855 43 S CB 2.311 65.503 63.200 -0.013 0.000 1.116 43 S HN 0.258 nan 8.310 nan 0.000 0.472 44 V N 1.456 121.343 119.914 -0.046 0.000 2.709 44 V HA 0.632 4.752 4.120 -0.001 0.000 0.308 44 V C -0.732 175.322 176.094 -0.066 0.000 1.062 44 V CA -0.666 61.589 62.300 -0.075 0.000 0.901 44 V CB 1.628 33.426 31.823 -0.042 0.000 1.003 44 V HN 1.047 nan 8.190 nan 0.000 0.425 45 N N 2.736 121.384 118.700 -0.086 0.000 2.581 45 N HA 0.543 5.282 4.740 -0.001 0.000 0.279 45 N C 0.367 175.835 175.510 -0.069 0.000 1.124 45 N CA 0.498 53.508 53.050 -0.066 0.000 0.833 45 N CB 1.428 39.875 38.487 -0.067 0.000 1.338 45 N HN 1.097 nan 8.380 nan 0.000 0.533 46 G N 3.546 112.316 108.800 -0.051 0.000 2.561 46 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.289 46 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.289 46 G C 0.154 175.021 174.900 -0.056 0.000 1.169 46 G CA 0.782 45.855 45.100 -0.045 0.000 0.980 46 G HN 0.744 nan 8.290 nan 0.000 0.550 47 D N 0.616 120.979 120.400 -0.062 0.000 2.388 47 D HA 0.381 5.020 4.640 -0.001 0.000 0.221 47 D C 0.778 177.004 176.300 -0.122 0.000 1.133 47 D CA -0.107 53.850 54.000 -0.070 0.000 0.831 47 D CB -0.048 40.727 40.800 -0.043 0.000 0.962 47 D HN 0.520 nan 8.370 nan 0.000 0.502 48 L N 0.854 121.983 121.223 -0.158 0.000 2.296 48 L HA 0.462 4.801 4.340 -0.001 0.000 0.286 48 L C -0.434 176.232 176.870 -0.340 0.000 1.023 48 L CA -1.135 53.550 54.840 -0.258 0.000 0.812 48 L CB 2.062 43.995 42.059 -0.209 0.000 1.223 48 L HN -0.158 nan 8.230 nan 0.000 0.421 49 V N 2.237 121.784 119.914 -0.612 0.000 2.472 49 V HA 0.453 4.573 4.120 -0.001 0.000 0.290 49 V C 0.200 175.822 176.094 -0.788 0.000 1.037 49 V CA -0.372 61.529 62.300 -0.664 0.000 0.908 49 V CB 1.851 33.190 31.823 -0.807 0.000 0.985 49 V HN 0.735 nan 8.190 nan 0.000 0.454 50 T N 5.794 120.117 114.554 -0.385 0.000 2.824 50 T HA 0.673 5.022 4.350 -0.001 0.000 0.282 50 T C -0.461 174.202 174.700 -0.063 0.000 0.993 50 T CA -0.183 61.785 62.100 -0.220 0.000 0.967 50 T CB 1.078 69.870 68.868 -0.127 0.000 0.960 50 T HN 0.408 nan 8.240 nan 0.000 0.441 51 I N 3.044 123.648 120.570 0.058 0.000 2.410 51 I HA 0.492 4.661 4.170 -0.001 0.000 0.286 51 I C 0.039 176.198 176.117 0.071 0.000 1.009 51 I CA -0.792 60.560 61.300 0.088 0.000 1.111 51 I CB 1.702 39.788 38.000 0.143 0.000 1.262 51 I HN 0.315 nan 8.210 nan 0.000 0.443 52 R N 4.302 124.832 120.500 0.050 0.000 2.514 52 R HA 0.618 4.958 4.340 -0.001 0.000 0.301 52 R C -0.988 175.342 176.300 0.049 0.000 0.962 52 R CA -0.318 55.811 56.100 0.048 0.000 0.882 52 R CB 1.944 32.267 30.300 0.039 0.000 1.143 52 R HN 0.615 nan 8.270 nan 0.000 0.452 53 S N 2.679 118.412 115.700 0.054 0.000 2.519 53 S HA 0.349 4.818 4.470 -0.001 0.000 0.309 53 S C -1.255 173.387 174.600 0.071 0.000 1.100 53 S CA -0.696 57.543 58.200 0.065 0.000 1.059 53 S CB 1.177 64.418 63.200 0.068 0.000 1.008 53 S HN 0.682 nan 8.310 nan 0.000 0.478 54 E N 2.292 122.537 120.200 0.075 0.000 2.199 54 E HA 0.570 4.919 4.350 -0.001 0.000 0.265 54 E C -0.915 175.718 176.600 0.056 0.000 0.882 54 E CA -0.676 55.758 56.400 0.056 0.000 0.759 54 E CB 1.951 31.675 29.700 0.039 0.000 1.148 54 E HN 0.656 nan 8.360 nan 0.000 0.412 55 S N 0.182 115.905 115.700 0.038 0.000 2.638 55 S HA 0.263 4.733 4.470 -0.001 0.000 0.274 55 S C 1.012 175.541 174.600 -0.117 0.000 1.157 55 S CA -0.251 57.950 58.200 0.001 0.000 0.826 55 S CB 1.229 64.500 63.200 0.118 0.000 1.139 55 S HN 0.505 nan 8.310 nan 0.000 0.474 56 T N -0.203 114.134 114.554 -0.361 0.000 2.759 56 T HA -0.082 4.268 4.350 -0.001 0.000 0.269 56 T C 1.338 175.773 174.700 -0.441 0.000 1.042 56 T CA 1.608 63.397 62.100 -0.519 0.000 1.140 56 T CB -0.919 67.440 68.868 -0.849 0.000 0.864 56 T HN 0.533 nan 8.240 nan 0.000 0.455 57 F N 1.653 121.616 119.950 0.021 0.000 2.187 57 F HA 0.455 4.982 4.527 -0.000 0.000 0.295 57 F C 1.244 177.056 175.800 0.021 0.000 1.091 57 F CA 0.144 58.156 58.000 0.019 0.000 1.308 57 F CB -0.196 38.816 39.000 0.020 0.000 1.030 57 F HN 0.151 nan 8.300 nan 0.000 0.487 58 K N -0.257 120.262 120.400 0.197 0.000 2.557 58 K HA 0.295 4.614 4.320 -0.001 0.000 0.257 58 K C -1.696 174.961 176.600 0.095 0.000 0.933 58 K CA -0.632 55.733 56.287 0.129 0.000 0.820 58 K CB 1.109 33.690 32.500 0.136 0.000 1.330 58 K HN -0.210 nan 8.250 nan 0.000 0.432 59 N N 1.354 120.094 118.700 0.067 0.000 2.361 59 N HA 0.440 5.180 4.740 -0.001 0.000 0.302 59 N C -1.221 174.324 175.510 0.058 0.000 1.074 59 N CA -0.414 52.670 53.050 0.057 0.000 0.850 59 N CB 2.059 40.569 38.487 0.040 0.000 1.228 59 N HN 0.705 nan 8.380 nan 0.000 0.491 60 T N -2.339 112.251 114.554 0.060 0.000 2.907 60 T HA 0.668 5.017 4.350 -0.001 0.000 0.292 60 T C -0.688 174.048 174.700 0.059 0.000 1.043 60 T CA -0.870 61.266 62.100 0.059 0.000 1.003 60 T CB 2.470 71.376 68.868 0.063 0.000 1.084 60 T HN 0.460 nan 8.240 nan 0.000 0.483 61 E N 1.312 121.551 120.200 0.064 0.000 2.311 61 E HA 0.552 4.902 4.350 -0.001 0.000 0.281 61 E C -1.395 175.260 176.600 0.091 0.000 0.905 61 E CA -0.982 55.458 56.400 0.065 0.000 0.778 61 E CB 1.535 31.261 29.700 0.043 0.000 1.240 61 E HN 0.849 nan 8.360 nan 0.000 0.410 62 I N 0.126 120.770 120.570 0.123 0.000 2.608 62 I HA 0.687 4.856 4.170 -0.001 0.000 0.295 62 I C -0.758 175.424 176.117 0.110 0.000 1.049 62 I CA -0.768 60.637 61.300 0.176 0.000 1.063 62 I CB 2.349 40.544 38.000 0.325 0.000 1.248 62 I HN 0.206 nan 8.210 nan 0.000 0.424 63 S N 5.048 120.735 115.700 -0.022 0.000 2.532 63 S HA 0.871 5.341 4.470 -0.001 0.000 0.299 63 S C -0.877 173.522 174.600 -0.336 0.000 1.105 63 S CA -0.562 57.503 58.200 -0.224 0.000 1.018 63 S CB 1.473 64.566 63.200 -0.180 0.000 1.021 63 S HN 0.651 nan 8.310 nan 0.000 0.483 64 F N -0.223 119.473 119.950 -0.424 0.000 2.713 64 F HA 0.678 5.205 4.527 -0.001 0.000 0.311 64 F C -1.002 174.636 175.800 -0.270 0.000 1.141 64 F CA -1.279 56.390 58.000 -0.551 0.000 0.939 64 F CB 1.208 39.625 39.000 -0.971 0.000 1.325 64 F HN 0.384 nan 8.300 nan 0.000 0.453 65 K N 1.810 122.196 120.400 -0.024 0.000 2.159 65 K HA 0.514 4.834 4.320 -0.001 0.000 0.266 65 K C -1.059 175.651 176.600 0.184 0.000 0.975 65 K CA -0.818 55.478 56.287 0.015 0.000 0.865 65 K CB 1.018 33.523 32.500 0.007 0.000 1.087 65 K HN 0.685 nan 8.250 nan 0.000 0.446 66 L N 3.715 125.040 121.223 0.169 0.000 2.562 66 L HA 0.113 4.453 4.340 -0.001 0.000 0.271 66 L C 1.393 178.332 176.870 0.115 0.000 1.167 66 L CA 1.614 56.563 54.840 0.181 0.000 0.917 66 L CB -0.072 42.059 42.059 0.121 0.000 1.187 66 L HN 1.103 nan 8.230 nan 0.000 0.482 67 G N 3.159 112.028 108.800 0.114 0.000 2.195 67 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.224 67 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.224 67 G C -0.006 174.951 174.900 0.094 0.000 0.990 67 G CA -0.071 45.079 45.100 0.083 0.000 0.639 67 G HN 0.432 nan 8.290 nan 0.000 0.514 68 V N 1.577 121.572 119.914 0.134 0.000 2.384 68 V HA 0.508 4.627 4.120 -0.001 0.000 0.287 68 V C 0.566 176.796 176.094 0.228 0.000 1.020 68 V CA -0.724 61.661 62.300 0.141 0.000 0.850 68 V CB 1.714 33.609 31.823 0.120 0.000 0.987 68 V HN 0.432 nan 8.190 nan 0.000 0.436 69 E N 4.550 124.850 120.200 0.166 0.000 2.392 69 E HA 0.359 4.709 4.350 -0.001 0.000 0.264 69 E C -1.126 175.616 176.600 0.236 0.000 1.024 69 E CA -0.187 56.300 56.400 0.145 0.000 0.903 69 E CB 0.631 30.359 29.700 0.047 0.000 0.963 69 E HN 0.559 nan 8.360 nan 0.000 0.432 70 F N 0.949 120.909 119.950 0.017 0.000 2.643 70 F HA 0.448 4.975 4.527 -0.000 0.000 0.314 70 F C -0.979 174.833 175.800 0.019 0.000 1.096 70 F CA -1.445 56.572 58.000 0.028 0.000 0.953 70 F CB 0.818 39.850 39.000 0.054 0.000 1.345 70 F HN 0.147 nan 8.300 nan 0.000 0.468 71 D N 1.563 122.011 120.400 0.079 0.000 2.304 71 D HA 0.239 4.879 4.640 -0.001 0.000 0.250 71 D C -0.927 175.387 176.300 0.024 0.000 1.107 71 D CA 0.176 54.167 54.000 -0.016 0.000 0.885 71 D CB 1.925 42.754 40.800 0.048 0.000 1.192 71 D HN 0.767 nan 8.370 nan 0.000 0.436 72 E N 2.086 122.232 120.200 -0.089 0.000 2.292 72 E HA 0.406 4.756 4.350 -0.001 0.000 0.272 72 E C -1.302 175.274 176.600 -0.041 0.000 0.881 72 E CA -0.680 55.708 56.400 -0.020 0.000 0.754 72 E CB 1.596 31.229 29.700 -0.111 0.000 1.201 72 E HN 0.326 nan 8.360 nan 0.000 0.425 73 I N 3.957 124.524 120.570 -0.005 0.000 2.330 73 I HA 0.198 4.368 4.170 -0.001 0.000 0.289 73 I C 0.590 176.686 176.117 -0.035 0.000 1.001 73 I CA -0.537 60.744 61.300 -0.030 0.000 1.193 73 I CB 1.641 39.638 38.000 -0.005 0.000 1.345 73 I HN 0.589 nan 8.210 nan 0.000 0.461 74 T N 2.386 116.890 114.554 -0.083 0.000 2.788 74 T HA 0.331 4.680 4.350 -0.001 0.000 0.287 74 T C 1.344 176.021 174.700 -0.037 0.000 1.007 74 T CA -0.168 61.888 62.100 -0.072 0.000 1.005 74 T CB 1.537 70.315 68.868 -0.151 0.000 1.012 74 T HN 0.614 nan 8.240 nan 0.000 0.530 75 A N 0.925 123.742 122.820 -0.005 0.000 2.024 75 A HA -0.074 4.246 4.320 -0.001 0.000 0.220 75 A C 1.845 179.428 177.584 -0.002 0.000 1.164 75 A CA 1.582 53.631 52.037 0.020 0.000 0.643 75 A CB -0.829 18.207 19.000 0.060 0.000 0.806 75 A HN 0.972 nan 8.150 nan 0.000 0.451 76 D N -1.552 118.827 120.400 -0.036 0.000 2.342 76 D HA 0.020 4.660 4.640 -0.001 0.000 0.221 76 D C -0.612 175.646 176.300 -0.070 0.000 1.101 76 D CA 0.407 54.373 54.000 -0.056 0.000 0.837 76 D CB -0.461 40.290 40.800 -0.082 0.000 0.938 76 D HN 0.366 nan 8.370 nan 0.000 0.508 77 D N 0.683 121.044 120.400 -0.065 0.000 2.800 77 D HA -0.156 4.484 4.640 -0.001 0.000 0.232 77 D C -0.294 175.951 176.300 -0.092 0.000 1.137 77 D CA 0.504 54.467 54.000 -0.062 0.000 0.718 77 D CB -0.988 39.792 40.800 -0.033 0.000 1.084 77 D HN 0.488 nan 8.370 nan 0.000 0.432 78 R N 0.429 120.828 120.500 -0.167 0.000 2.457 78 R HA 0.393 4.733 4.340 -0.001 0.000 0.284 78 R C 0.594 176.786 176.300 -0.179 0.000 1.024 78 R CA -0.273 55.687 56.100 -0.234 0.000 1.025 78 R CB 1.329 31.308 30.300 -0.536 0.000 1.063 78 R HN -0.090 nan 8.270 nan 0.000 0.493 79 K N 2.495 122.830 120.400 -0.107 0.000 2.281 79 K HA 0.255 4.575 4.320 -0.001 0.000 0.272 79 K C -0.483 176.090 176.600 -0.044 0.000 1.048 79 K CA -0.458 55.793 56.287 -0.059 0.000 0.898 79 K CB 1.283 33.778 32.500 -0.010 0.000 1.128 79 K HN 0.366 nan 8.250 nan 0.000 0.460 80 V N -0.494 119.370 119.914 -0.083 0.000 3.074 80 V HA 0.568 4.688 4.120 -0.001 0.000 0.314 80 V C -0.889 175.150 176.094 -0.093 0.000 1.117 80 V CA -1.198 61.072 62.300 -0.048 0.000 1.014 80 V CB 2.035 33.776 31.823 -0.138 0.000 1.057 80 V HN 0.414 nan 8.190 nan 0.000 0.438 81 K N 1.841 122.200 120.400 -0.069 0.000 2.213 81 K HA 0.682 5.002 4.320 -0.001 0.000 0.270 81 K C -0.596 175.852 176.600 -0.252 0.000 1.002 81 K CA -0.042 56.153 56.287 -0.154 0.000 0.868 81 K CB 1.613 34.071 32.500 -0.070 0.000 1.093 81 K HN 0.872 nan 8.250 nan 0.000 0.454 82 S N 2.329 117.707 115.700 -0.537 0.000 2.536 82 S HA 0.637 5.106 4.470 -0.001 0.000 0.298 82 S C -0.663 173.661 174.600 -0.459 0.000 1.083 82 S CA -0.769 57.075 58.200 -0.592 0.000 0.995 82 S CB 1.577 64.209 63.200 -0.946 0.000 1.058 82 S HN 0.588 nan 8.310 nan 0.000 0.488 83 I N 2.649 123.107 120.570 -0.187 0.000 2.607 83 I HA 0.557 4.727 4.170 -0.001 0.000 0.290 83 I C -1.861 174.231 176.117 -0.042 0.000 1.129 83 I CA -0.784 60.505 61.300 -0.018 0.000 1.042 83 I CB 0.999 38.997 38.000 -0.004 0.000 1.242 83 I HN 0.597 nan 8.210 nan 0.000 0.421 84 I N 6.464 127.015 120.570 -0.032 0.000 2.465 84 I HA 0.453 4.623 4.170 -0.001 0.000 0.291 84 I C -0.245 175.862 176.117 -0.016 0.000 1.014 84 I CA -0.415 60.812 61.300 -0.123 0.000 1.093 84 I CB 2.259 40.003 38.000 -0.427 0.000 1.267 84 I HN 0.554 nan 8.210 nan 0.000 0.431 85 T N 3.095 117.639 114.554 -0.017 0.000 2.930 85 T HA 0.670 5.020 4.350 -0.001 0.000 0.290 85 T C -0.843 173.859 174.700 0.004 0.000 1.052 85 T CA -0.829 61.279 62.100 0.014 0.000 1.017 85 T CB 2.269 71.145 68.868 0.013 0.000 1.137 85 T HN 0.299 nan 8.240 nan 0.000 0.511 86 L N 1.692 122.928 121.223 0.022 0.000 2.294 86 L HA 0.594 4.934 4.340 -0.001 0.000 0.283 86 L C -1.465 175.424 176.870 0.032 0.000 1.015 86 L CA -0.161 54.695 54.840 0.026 0.000 0.831 86 L CB 0.558 42.644 42.059 0.045 0.000 1.217 86 L HN 0.670 nan 8.230 nan 0.000 0.420 87 D N 4.551 124.969 120.400 0.030 0.000 2.686 87 D HA 0.463 5.103 4.640 -0.001 0.000 0.249 87 D C 0.590 176.914 176.300 0.040 0.000 1.260 87 D CA 0.295 54.313 54.000 0.030 0.000 0.910 87 D CB 1.953 42.764 40.800 0.019 0.000 1.323 87 D HN 0.797 nan 8.370 nan 0.000 0.561 88 G N 1.722 110.547 108.800 0.041 0.000 2.249 88 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.273 88 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.273 88 G C 1.061 175.998 174.900 0.060 0.000 1.036 88 G CA 0.654 45.779 45.100 0.042 0.000 0.824 88 G HN 1.273 nan 8.290 nan 0.000 0.504 89 G N -2.415 106.435 108.800 0.082 0.000 2.162 89 G HA2 0.198 4.158 3.960 -0.001 0.000 0.260 89 G HA3 0.198 4.158 3.960 -0.001 0.000 0.260 89 G C 0.623 175.655 174.900 0.220 0.000 0.976 89 G CA 1.305 46.482 45.100 0.128 0.000 0.655 89 G HN 2.376 nan 8.290 nan 0.000 0.533 90 A N -0.438 122.477 122.820 0.159 0.000 2.356 90 A HA 0.849 5.168 4.320 -0.001 0.000 0.323 90 A C -0.044 177.541 177.584 0.003 0.000 1.119 90 A CA -0.692 51.439 52.037 0.157 0.000 0.790 90 A CB 1.174 20.225 19.000 0.085 0.000 1.273 90 A HN 0.708 nan 8.150 nan 0.000 0.452 91 L N 2.006 123.124 121.223 -0.175 0.000 2.260 91 L HA 0.402 4.742 4.340 -0.001 0.000 0.289 91 L C -0.829 175.955 176.870 -0.143 0.000 1.057 91 L CA -0.509 54.192 54.840 -0.232 0.000 0.811 91 L CB 1.230 43.019 42.059 -0.450 0.000 1.184 91 L HN 0.414 nan 8.230 nan 0.000 0.429 92 V N 4.083 123.941 119.914 -0.092 0.000 2.357 92 V HA 0.292 4.411 4.120 -0.001 0.000 0.284 92 V C -0.098 175.947 176.094 -0.082 0.000 1.018 92 V CA -0.543 61.716 62.300 -0.068 0.000 0.841 92 V CB 1.496 33.299 31.823 -0.033 0.000 0.991 92 V HN 0.743 nan 8.190 nan 0.000 0.437 93 Q N 3.914 123.660 119.800 -0.090 0.000 2.307 93 Q HA 0.691 5.030 4.340 -0.001 0.000 0.262 93 Q C -1.638 174.328 176.000 -0.056 0.000 0.961 93 Q CA -0.445 55.296 55.803 -0.103 0.000 0.882 93 Q CB 2.112 30.771 28.738 -0.132 0.000 1.264 93 Q HN 0.580 nan 8.270 nan 0.000 0.446 94 V N 4.404 124.286 119.914 -0.053 0.000 2.448 94 V HA 0.347 4.467 4.120 -0.001 0.000 0.295 94 V C -0.703 175.375 176.094 -0.028 0.000 1.025 94 V CA -0.665 61.626 62.300 -0.015 0.000 0.859 94 V CB 1.776 33.595 31.823 -0.007 0.000 0.988 94 V HN 0.829 nan 8.190 nan 0.000 0.431 95 Q N 3.830 123.651 119.800 0.035 0.000 2.316 95 Q HA 0.602 4.941 4.340 -0.001 0.000 0.264 95 Q C -1.075 175.059 176.000 0.222 0.000 0.987 95 Q CA -0.674 55.160 55.803 0.051 0.000 0.852 95 Q CB 2.744 31.494 28.738 0.020 0.000 1.287 95 Q HN 0.587 nan 8.270 nan 0.000 0.448 96 K N 2.371 122.892 120.400 0.202 0.000 2.324 96 K HA 0.648 4.968 4.320 -0.001 0.000 0.253 96 K C -1.489 175.322 176.600 0.351 0.000 0.932 96 K CA -0.662 55.758 56.287 0.222 0.000 0.799 96 K CB 1.646 34.180 32.500 0.058 0.000 1.154 96 K HN 0.623 nan 8.250 nan 0.000 0.425 97 W N 0.789 122.059 121.300 -0.051 0.000 3.571 97 W HA 0.289 4.949 4.660 -0.001 0.000 0.294 97 W C -1.338 175.158 176.519 -0.039 0.000 1.257 97 W CA -0.902 56.415 57.345 -0.046 0.000 1.206 97 W CB 0.571 30.003 29.460 -0.047 0.000 1.325 97 W HN 0.547 nan 8.180 nan 0.000 0.546 98 D N 2.308 122.636 120.400 -0.119 0.000 2.737 98 D HA -0.146 4.493 4.640 -0.001 0.000 0.233 98 D C 1.426 177.554 176.300 -0.286 0.000 1.155 98 D CA 2.670 56.551 54.000 -0.198 0.000 0.667 98 D CB -1.454 39.227 40.800 -0.197 0.000 1.060 98 D HN 1.793 nan 8.370 nan 0.000 0.427 99 G N -1.007 107.648 108.800 -0.240 0.000 2.162 99 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.260 99 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.260 99 G C 0.328 175.036 174.900 -0.319 0.000 0.976 99 G CA 0.938 45.905 45.100 -0.222 0.000 0.655 99 G HN 0.551 nan 8.290 nan 0.000 0.533 100 K N -0.017 120.048 120.400 -0.557 0.000 2.238 100 K HA 0.771 5.090 4.320 -0.001 0.000 0.239 100 K C 0.034 176.298 176.600 -0.560 0.000 0.987 100 K CA -0.050 55.819 56.287 -0.697 0.000 0.857 100 K CB 1.849 33.585 32.500 -1.272 0.000 1.154 100 K HN 0.485 nan 8.250 nan 0.000 0.439 101 S N -0.682 114.828 115.700 -0.317 0.000 2.570 101 S HA 0.545 5.015 4.470 -0.001 0.000 0.270 101 S C -1.070 173.616 174.600 0.144 0.000 1.149 101 S CA -0.827 57.373 58.200 0.001 0.000 0.837 101 S CB 2.034 65.238 63.200 0.007 0.000 1.124 101 S HN 0.528 nan 8.310 nan 0.000 0.465 102 T N 0.598 115.317 114.554 0.274 0.000 2.900 102 T HA 0.711 5.061 4.350 -0.001 0.000 0.303 102 T C -1.411 173.395 174.700 0.176 0.000 1.142 102 T CA -0.252 62.005 62.100 0.262 0.000 1.007 102 T CB 1.882 70.982 68.868 0.386 0.000 1.156 102 T HN 0.769 nan 8.240 nan 0.000 0.490 103 T N 3.889 118.529 114.554 0.142 0.000 2.807 103 T HA 0.666 5.015 4.350 -0.001 0.000 0.279 103 T C -0.571 174.154 174.700 0.041 0.000 0.993 103 T CA -0.421 61.720 62.100 0.069 0.000 0.970 103 T CB 0.580 69.475 68.868 0.045 0.000 0.950 103 T HN 0.495 nan 8.240 nan 0.000 0.441 104 I N 2.914 123.482 120.570 -0.003 0.000 2.410 104 I HA 0.427 4.597 4.170 -0.001 0.000 0.286 104 I C -0.090 175.989 176.117 -0.064 0.000 1.009 104 I CA -0.703 60.569 61.300 -0.047 0.000 1.111 104 I CB 1.694 39.665 38.000 -0.047 0.000 1.262 104 I HN 0.295 nan 8.210 nan 0.000 0.443 105 K N 6.638 127.000 120.400 -0.064 0.000 2.206 105 K HA 0.604 4.923 4.320 -0.001 0.000 0.264 105 K C -0.810 175.747 176.600 -0.072 0.000 0.967 105 K CA -0.709 55.542 56.287 -0.060 0.000 0.844 105 K CB 1.202 33.682 32.500 -0.032 0.000 1.099 105 K HN 0.517 nan 8.250 nan 0.000 0.441 106 R N 3.685 124.128 120.500 -0.096 0.000 2.393 106 R HA 0.303 4.643 4.340 -0.001 0.000 0.315 106 R C -0.935 175.407 176.300 0.070 0.000 0.952 106 R CA -0.790 55.259 56.100 -0.086 0.000 0.842 106 R CB 1.561 31.727 30.300 -0.222 0.000 1.163 106 R HN 0.635 nan 8.270 nan 0.000 0.450 107 K N 1.517 122.005 120.400 0.146 0.000 2.512 107 K HA 0.519 4.838 4.320 -0.001 0.000 0.263 107 K C -0.725 175.906 176.600 0.050 0.000 0.966 107 K CA -1.234 55.174 56.287 0.201 0.000 0.851 107 K CB 1.835 34.385 32.500 0.084 0.000 1.395 107 K HN 0.113 nan 8.250 nan 0.000 0.440 108 R N 1.134 121.589 120.500 -0.076 0.000 2.404 108 R HA 0.301 4.641 4.340 -0.001 0.000 0.291 108 R C -1.040 175.216 176.300 -0.074 0.000 1.025 108 R CA -0.443 55.550 56.100 -0.178 0.000 0.991 108 R CB 0.723 30.844 30.300 -0.298 0.000 1.053 108 R HN 0.824 nan 8.270 nan 0.000 0.479 109 D N 1.048 121.418 120.400 -0.050 0.000 2.386 109 D HA 0.332 4.971 4.640 -0.001 0.000 0.247 109 D C 0.658 176.958 176.300 -0.000 0.000 1.336 109 D CA 0.523 54.512 54.000 -0.017 0.000 0.976 109 D CB 0.948 41.744 40.800 -0.007 0.000 1.257 109 D HN 0.649 nan 8.370 nan 0.000 0.570 110 G N 4.825 113.625 108.800 0.000 0.000 2.591 110 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.298 110 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.298 110 G C 0.580 175.498 174.900 0.031 0.000 1.195 110 G CA 0.712 45.821 45.100 0.014 0.000 0.989 110 G HN 0.610 nan 8.290 nan 0.000 0.551 111 D N 1.209 121.643 120.400 0.056 0.000 2.340 111 D HA 0.280 4.920 4.640 -0.001 0.000 0.217 111 D C 0.851 177.269 176.300 0.198 0.000 1.081 111 D CA 0.555 54.615 54.000 0.100 0.000 0.842 111 D CB 0.178 41.021 40.800 0.072 0.000 0.934 111 D HN 0.625 nan 8.370 nan 0.000 0.511 112 K N -0.052 120.437 120.400 0.147 0.000 2.185 112 K HA 0.578 4.898 4.320 -0.001 0.000 0.240 112 K C -0.891 175.699 176.600 -0.016 0.000 0.983 112 K CA -0.985 55.401 56.287 0.166 0.000 0.873 112 K CB 2.419 34.977 32.500 0.096 0.000 1.118 112 K HN -0.021 nan 8.250 nan 0.000 0.441 113 L N 1.832 122.951 121.223 -0.174 0.000 2.313 113 L HA 0.474 4.814 4.340 -0.001 0.000 0.283 113 L C -1.418 175.380 176.870 -0.120 0.000 1.013 113 L CA -0.904 53.689 54.840 -0.411 0.000 0.816 113 L CB 1.430 42.822 42.059 -1.113 0.000 1.236 113 L HN 0.292 nan 8.230 nan 0.000 0.419 114 V N 5.475 125.345 119.914 -0.072 0.000 2.459 114 V HA 0.433 4.552 4.120 -0.001 0.000 0.295 114 V C -0.335 175.745 176.094 -0.023 0.000 1.029 114 V CA -0.611 61.683 62.300 -0.010 0.000 0.874 114 V CB 1.955 33.773 31.823 -0.009 0.000 0.985 114 V HN 0.477 nan 8.190 nan 0.000 0.438 115 V N 4.253 124.164 119.914 -0.006 0.000 2.384 115 V HA 0.450 4.570 4.120 -0.001 0.000 0.287 115 V C -0.066 175.993 176.094 -0.057 0.000 1.020 115 V CA -0.532 61.740 62.300 -0.048 0.000 0.850 115 V CB 1.572 33.366 31.823 -0.047 0.000 0.987 115 V HN 0.942 nan 8.190 nan 0.000 0.436 116 E N 3.502 123.663 120.200 -0.066 0.000 2.158 116 E HA 0.505 4.855 4.350 -0.001 0.000 0.271 116 E C -1.467 175.064 176.600 -0.114 0.000 0.911 116 E CA -0.453 55.904 56.400 -0.071 0.000 0.767 116 E CB 1.398 31.075 29.700 -0.037 0.000 1.120 116 E HN 0.772 nan 8.360 nan 0.000 0.405 117 C N 4.155 123.335 119.300 -0.200 0.000 2.345 117 C HA 0.608 5.068 4.460 -0.001 0.000 0.323 117 C C -0.468 174.390 174.990 -0.219 0.000 1.276 117 C CA -0.772 58.018 59.018 -0.380 0.000 1.543 117 C CB 0.566 27.699 27.740 -1.013 0.000 2.211 117 C HN 0.468 nan 8.230 nan 0.000 0.493 118 V N 4.471 124.412 119.914 0.045 0.000 2.531 118 V HA 0.669 4.789 4.120 -0.001 0.000 0.301 118 V C -0.415 175.878 176.094 0.332 0.000 1.034 118 V CA -0.304 62.105 62.300 0.182 0.000 0.865 118 V CB 1.650 33.530 31.823 0.096 0.000 0.995 118 V HN 0.861 nan 8.190 nan 0.000 0.424 119 M N 4.798 124.593 119.600 0.325 0.000 2.124 119 M HA 0.516 4.996 4.480 -0.001 0.000 0.280 119 M C -0.246 176.113 176.300 0.098 0.000 0.954 119 M CA -0.360 55.054 55.300 0.190 0.000 0.958 119 M CB 1.095 33.727 32.600 0.053 0.000 1.611 119 M HN 0.591 nan 8.290 nan 0.000 0.449 120 K N 4.200 124.636 120.400 0.059 0.000 3.311 120 K HA -0.212 4.107 4.320 -0.001 0.000 0.270 120 K C 0.799 177.421 176.600 0.036 0.000 0.927 120 K CA 0.892 57.195 56.287 0.028 0.000 0.706 120 K CB -2.170 30.331 32.500 0.002 0.000 1.418 120 K HN 1.381 nan 8.250 nan 0.000 0.459 121 G N -1.455 107.376 108.800 0.050 0.000 2.284 121 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.247 121 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.247 121 G C 0.278 175.215 174.900 0.062 0.000 1.012 121 G CA 0.078 45.206 45.100 0.046 0.000 0.618 121 G HN 0.303 nan 8.290 nan 0.000 0.521 122 V N 2.823 122.787 119.914 0.084 0.000 2.488 122 V HA 0.564 4.684 4.120 -0.001 0.000 0.277 122 V C 0.823 177.011 176.094 0.157 0.000 1.046 122 V CA 0.656 63.022 62.300 0.109 0.000 0.986 122 V CB 1.128 33.017 31.823 0.110 0.000 0.989 122 V HN 0.823 nan 8.190 nan 0.000 0.475 123 T N 1.507 116.133 114.554 0.119 0.000 2.841 123 T HA 0.646 4.996 4.350 -0.001 0.000 0.283 123 T C -0.405 174.346 174.700 0.084 0.000 1.000 123 T CA -0.650 61.506 62.100 0.093 0.000 0.977 123 T CB 1.712 70.612 68.868 0.054 0.000 0.979 123 T HN 0.599 nan 8.240 nan 0.000 0.446 124 S N 1.645 117.371 115.700 0.042 0.000 2.513 124 S HA 0.725 5.195 4.470 -0.001 0.000 0.299 124 S C -0.782 173.816 174.600 -0.004 0.000 1.087 124 S CA -0.531 57.707 58.200 0.062 0.000 1.012 124 S CB 1.376 64.670 63.200 0.157 0.000 1.044 124 S HN 0.859 nan 8.310 nan 0.000 0.485 125 T N 4.309 118.866 114.554 0.005 0.000 2.841 125 T HA 0.525 4.875 4.350 -0.001 0.000 0.285 125 T C -0.739 173.933 174.700 -0.046 0.000 0.991 125 T CA -0.597 61.489 62.100 -0.022 0.000 0.966 125 T CB 1.003 69.866 68.868 -0.007 0.000 0.962 125 T HN 0.597 nan 8.240 nan 0.000 0.438 126 R N 1.820 122.281 120.500 -0.065 0.000 2.480 126 R HA 0.701 5.041 4.340 -0.001 0.000 0.306 126 R C -1.164 175.121 176.300 -0.024 0.000 0.958 126 R CA -0.712 55.328 56.100 -0.100 0.000 0.861 126 R CB 1.965 32.171 30.300 -0.157 0.000 1.171 126 R HN 0.373 nan 8.270 nan 0.000 0.445 127 V N 4.082 123.944 119.914 -0.088 0.000 2.459 127 V HA 0.433 4.553 4.120 -0.001 0.000 0.295 127 V C -0.983 175.061 176.094 -0.084 0.000 1.029 127 V CA -0.739 61.552 62.300 -0.014 0.000 0.874 127 V CB 1.266 33.077 31.823 -0.021 0.000 0.985 127 V HN 0.595 nan 8.190 nan 0.000 0.438 128 Y N 2.608 122.907 120.300 -0.002 0.000 2.485 128 Y HA 0.600 5.150 4.550 -0.001 0.000 0.345 128 Y C 0.365 176.402 175.900 0.227 0.000 0.998 128 Y CA -0.881 57.275 58.100 0.094 0.000 1.059 128 Y CB 1.902 40.415 38.460 0.088 0.000 1.234 128 Y HN 0.764 nan 8.280 nan 0.000 0.461 129 E N 1.928 122.374 120.200 0.410 0.000 2.320 129 E HA 0.572 4.922 4.350 -0.001 0.000 0.264 129 E C -1.045 175.755 176.600 0.332 0.000 0.923 129 E CA -1.264 55.366 56.400 0.382 0.000 0.796 129 E CB 1.529 31.332 29.700 0.171 0.000 1.262 129 E HN 0.507 nan 8.360 nan 0.000 0.428 130 R N 0.693 121.216 120.500 0.038 0.000 2.570 130 R HA 0.274 4.614 4.340 -0.001 0.000 0.277 130 R C 0.145 176.355 176.300 -0.149 0.000 1.039 130 R CA 0.217 56.113 56.100 -0.340 0.000 1.065 130 R CB 0.775 30.795 30.300 -0.467 0.000 0.964 130 R HN 0.636 nan 8.270 nan 0.000 0.428 131 A N 0.000 122.721 122.820 -0.164 0.000 2.254 131 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 131 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 131 A CB 0.000 18.971 19.000 -0.047 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486