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 1ww7_1_D DATA FIRST_RESID 2 DATA SEQUENCE TTSAVNIYNI SAGASVDLAA PVTTGDIVTF FSSALNLSAG AGSPNNTALN DATA SEQUENCE LLSENGAYLL HIAFRLQENV IVFNSRQPNA PWLVEQRVSN VANQFIGSGG DATA SEQUENCE KAMVTVFDHG DKYQVVINEK TVIQYTKQIS GTTSSLSYNS TEGTSIFSTV DATA SEQUENCE VEAVTYTGLA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.714 174.700 0.023 0.000 1.109 2 T CA 0.000 62.113 62.100 0.021 0.000 1.349 2 T CB 0.000 68.879 68.868 0.018 0.000 0.612 3 T N 2.965 117.534 114.554 0.025 0.000 2.833 3 T HA 0.736 5.086 4.350 -0.000 0.000 0.297 3 T C -0.560 174.159 174.700 0.032 0.000 1.015 3 T CA -0.326 61.789 62.100 0.025 0.000 0.963 3 T CB 1.661 70.541 68.868 0.020 0.000 0.955 3 T HN 0.194 nan 8.240 nan 0.000 0.449 4 S N 1.804 117.527 115.700 0.039 0.000 2.767 4 S HA 0.954 5.424 4.470 -0.000 0.000 0.300 4 S C -0.219 174.408 174.600 0.044 0.000 1.123 4 S CA -0.856 57.375 58.200 0.052 0.000 0.992 4 S CB 1.466 64.711 63.200 0.074 0.000 1.138 4 S HN 0.943 nan 8.310 nan 0.000 0.550 5 A N 0.399 123.248 122.820 0.048 0.000 2.572 5 A HA 0.749 5.069 4.320 -0.000 0.000 0.295 5 A C -1.576 175.999 177.584 -0.015 0.000 1.072 5 A CA -0.563 51.483 52.037 0.015 0.000 0.691 5 A CB 1.222 20.223 19.000 0.003 0.000 1.291 5 A HN 0.531 nan 8.150 nan 0.000 0.404 6 V N 2.431 122.302 119.914 -0.071 0.000 2.540 6 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 6 V C -0.618 175.358 176.094 -0.197 0.000 1.035 6 V CA -0.806 61.383 62.300 -0.186 0.000 0.873 6 V CB 1.874 33.598 31.823 -0.165 0.000 0.992 6 V HN 0.864 nan 8.190 nan 0.000 0.428 7 N N 3.942 122.485 118.700 -0.262 0.000 2.260 7 N HA 0.635 5.375 4.740 -0.000 0.000 0.293 7 N C -1.383 173.846 175.510 -0.467 0.000 1.058 7 N CA -0.398 52.447 53.050 -0.341 0.000 0.824 7 N CB 2.924 41.250 38.487 -0.269 0.000 1.551 7 N HN 0.503 nan 8.380 nan 0.000 0.475 8 I N 2.242 122.472 120.570 -0.567 0.000 2.433 8 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 8 I C -1.105 174.645 176.117 -0.612 0.000 1.001 8 I CA -0.675 60.359 61.300 -0.442 0.000 1.119 8 I CB 1.036 38.885 38.000 -0.251 0.000 1.289 8 I HN 0.351 nan 8.210 nan 0.000 0.438 9 Y N 3.703 123.976 120.300 -0.046 0.000 2.477 9 Y HA 0.434 4.984 4.550 0.000 0.000 0.347 9 Y C -0.137 175.769 175.900 0.010 0.000 0.981 9 Y CA -1.051 57.039 58.100 -0.015 0.000 1.033 9 Y CB 1.588 40.043 38.460 -0.009 0.000 1.245 9 Y HN 0.412 nan 8.280 nan 0.000 0.455 10 N N 3.538 122.343 118.700 0.175 0.000 2.511 10 N HA 0.425 5.165 4.740 -0.000 0.000 0.249 10 N C -1.243 174.358 175.510 0.152 0.000 0.971 10 N CA -0.246 52.879 53.050 0.126 0.000 0.938 10 N CB 1.394 39.927 38.487 0.077 0.000 1.131 10 N HN 0.583 nan 8.380 nan 0.000 0.505 11 I N 1.365 122.036 120.570 0.169 0.000 2.312 11 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 11 I C 0.499 176.768 176.117 0.254 0.000 1.008 11 I CA -0.391 61.028 61.300 0.199 0.000 1.226 11 I CB 1.056 39.193 38.000 0.227 0.000 1.371 11 I HN 0.138 nan 8.210 nan 0.000 0.468 12 S N 4.313 120.136 115.700 0.206 0.000 2.601 12 S HA 0.483 4.953 4.470 -0.000 0.000 0.271 12 S C 0.457 175.168 174.600 0.185 0.000 1.305 12 S CA -0.742 57.575 58.200 0.194 0.000 1.022 12 S CB 1.444 64.705 63.200 0.103 0.000 0.940 12 S HN 0.732 nan 8.310 nan 0.000 0.525 13 A N 1.373 124.236 122.820 0.072 0.000 2.548 13 A HA 0.467 4.787 4.320 -0.000 0.000 0.247 13 A C 1.486 178.950 177.584 -0.199 0.000 1.067 13 A CA 0.435 52.255 52.037 -0.362 0.000 0.757 13 A CB -1.148 17.623 19.000 -0.380 0.000 0.996 13 A HN 1.726 nan 8.150 nan 0.000 0.504 14 G N 0.717 109.384 108.800 -0.221 0.000 2.194 14 G HA2 0.191 4.151 3.960 -0.000 0.000 0.236 14 G HA3 0.191 4.151 3.960 -0.000 0.000 0.236 14 G C 0.476 175.367 174.900 -0.015 0.000 0.987 14 G CA 0.425 45.469 45.100 -0.093 0.000 0.635 14 G HN 2.168 nan 8.290 nan 0.000 0.520 15 A N -0.267 122.566 122.820 0.022 0.000 2.281 15 A HA 0.913 5.233 4.320 -0.000 0.000 0.329 15 A C 0.279 177.904 177.584 0.069 0.000 1.122 15 A CA 0.524 52.591 52.037 0.050 0.000 0.850 15 A CB 1.410 20.447 19.000 0.062 0.000 1.207 15 A HN 0.976 nan 8.150 nan 0.000 0.495 16 S N -0.881 114.847 115.700 0.046 0.000 2.532 16 S HA 0.689 5.159 4.470 -0.000 0.000 0.301 16 S C -0.899 173.708 174.600 0.011 0.000 1.083 16 S CA -0.475 57.743 58.200 0.029 0.000 1.025 16 S CB 1.681 64.886 63.200 0.007 0.000 1.056 16 S HN 0.666 nan 8.310 nan 0.000 0.494 17 V N 2.199 122.097 119.914 -0.027 0.000 2.709 17 V HA 0.376 4.496 4.120 -0.000 0.000 0.308 17 V C -1.070 174.949 176.094 -0.124 0.000 1.062 17 V CA -0.962 61.298 62.300 -0.066 0.000 0.901 17 V CB 2.194 33.950 31.823 -0.111 0.000 1.003 17 V HN 0.804 nan 8.190 nan 0.000 0.425 18 D N 4.323 124.676 120.400 -0.079 0.000 2.277 18 D HA 0.385 5.025 4.640 -0.000 0.000 0.249 18 D C -0.091 176.153 176.300 -0.092 0.000 1.134 18 D CA -0.105 53.852 54.000 -0.072 0.000 0.863 18 D CB 1.895 42.683 40.800 -0.020 0.000 1.143 18 D HN 0.328 nan 8.370 nan 0.000 0.458 19 L N 1.697 122.843 121.223 -0.129 0.000 2.416 19 L HA 0.131 4.471 4.340 -0.000 0.000 0.272 19 L C 1.646 178.566 176.870 0.083 0.000 1.161 19 L CA -0.437 54.355 54.840 -0.080 0.000 0.845 19 L CB 0.805 42.810 42.059 -0.090 0.000 1.119 19 L HN 0.445 nan 8.230 nan 0.000 0.464 20 A N 3.238 126.190 122.820 0.220 0.000 2.014 20 A HA 0.253 4.573 4.320 -0.000 0.000 0.218 20 A C 1.010 178.646 177.584 0.086 0.000 1.163 20 A CA 1.238 53.355 52.037 0.133 0.000 0.652 20 A CB -0.073 18.997 19.000 0.117 0.000 0.808 20 A HN 0.749 nan 8.150 nan 0.000 0.449 21 A N 0.525 123.406 122.820 0.102 0.000 2.353 21 A HA 0.641 4.961 4.320 -0.000 0.000 0.299 21 A C -2.933 174.683 177.584 0.054 0.000 1.089 21 A CA -1.753 50.322 52.037 0.063 0.000 0.736 21 A CB 0.988 20.020 19.000 0.053 0.000 1.195 21 A HN 0.143 nan 8.150 nan 0.000 0.447 22 P HA 0.241 nan 4.420 nan 0.000 0.271 22 P C -0.476 176.847 177.300 0.039 0.000 1.218 22 P CA 0.037 63.156 63.100 0.031 0.000 0.780 22 P CB 1.123 32.841 31.700 0.030 0.000 0.901 23 V N 2.856 122.793 119.914 0.039 0.000 2.350 23 V HA 0.346 4.466 4.120 -0.000 0.000 0.276 23 V C 0.945 177.087 176.094 0.079 0.000 1.028 23 V CA 0.250 62.583 62.300 0.054 0.000 0.860 23 V CB 0.837 32.684 31.823 0.041 0.000 0.990 23 V HN 0.751 nan 8.190 nan 0.000 0.453 24 T N 2.710 117.312 114.554 0.080 0.000 2.676 24 T HA 0.339 4.689 4.350 -0.000 0.000 0.269 24 T C 0.101 174.854 174.700 0.088 0.000 0.952 24 T CA -0.337 61.813 62.100 0.083 0.000 1.040 24 T CB 1.698 70.603 68.868 0.063 0.000 1.352 24 T HN 0.595 nan 8.240 nan 0.000 0.554 25 T N 1.550 116.149 114.554 0.074 0.000 2.822 25 T HA 0.396 4.746 4.350 -0.000 0.000 0.288 25 T C 1.290 176.044 174.700 0.091 0.000 0.991 25 T CA 1.332 63.478 62.100 0.077 0.000 1.176 25 T CB -0.263 68.640 68.868 0.059 0.000 0.951 25 T HN 1.200 nan 8.240 nan 0.000 0.526 26 G N 3.413 112.284 108.800 0.117 0.000 2.213 26 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.236 26 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.236 26 G C -0.067 174.910 174.900 0.128 0.000 0.991 26 G CA -0.232 44.948 45.100 0.133 0.000 0.629 26 G HN 0.653 nan 8.290 nan 0.000 0.517 27 D N 0.102 120.566 120.400 0.107 0.000 2.423 27 D HA 0.732 5.372 4.640 -0.000 0.000 0.255 27 D C 0.764 177.100 176.300 0.061 0.000 1.174 27 D CA 0.108 54.165 54.000 0.095 0.000 1.008 27 D CB 1.304 42.154 40.800 0.083 0.000 1.101 27 D HN 0.346 nan 8.370 nan 0.000 0.516 28 I N -0.235 120.358 120.570 0.037 0.000 2.769 28 I HA 0.367 4.537 4.170 -0.000 0.000 0.298 28 I C -0.924 175.153 176.117 -0.066 0.000 1.128 28 I CA -0.977 60.269 61.300 -0.091 0.000 1.031 28 I CB 2.525 40.431 38.000 -0.158 0.000 1.235 28 I HN -0.105 nan 8.210 nan 0.000 0.423 29 V N 3.050 122.845 119.914 -0.198 0.000 2.623 29 V HA 0.514 4.634 4.120 -0.000 0.000 0.304 29 V C -0.511 175.328 176.094 -0.425 0.000 1.054 29 V CA -0.374 61.752 62.300 -0.291 0.000 0.882 29 V CB 2.180 33.809 31.823 -0.323 0.000 1.002 29 V HN 0.791 nan 8.190 nan 0.000 0.424 30 T N 4.949 119.212 114.554 -0.484 0.000 2.841 30 T HA 0.722 5.072 4.350 -0.000 0.000 0.283 30 T C -0.953 173.262 174.700 -0.808 0.000 1.000 30 T CA -0.233 61.530 62.100 -0.563 0.000 0.977 30 T CB 1.151 69.748 68.868 -0.451 0.000 0.979 30 T HN 0.279 nan 8.240 nan 0.000 0.446 31 F N 2.164 121.814 119.950 -0.501 0.000 2.458 31 F HA 0.650 5.177 4.527 0.000 0.000 0.336 31 F C -0.498 174.903 175.800 -0.665 0.000 1.114 31 F CA -1.165 56.571 58.000 -0.439 0.000 0.987 31 F CB 1.086 39.901 39.000 -0.309 0.000 1.130 31 F HN 0.440 nan 8.300 nan 0.000 0.458 32 F N 1.409 121.321 119.950 -0.062 0.000 2.467 32 F HA 0.464 4.991 4.527 0.000 0.000 0.336 32 F C 0.176 175.827 175.800 -0.249 0.000 1.123 32 F CA -0.759 57.157 58.000 -0.140 0.000 0.964 32 F CB 2.028 40.974 39.000 -0.089 0.000 1.136 32 F HN 0.299 nan 8.300 nan 0.000 0.447 33 S N 0.960 116.537 115.700 -0.204 0.000 2.449 33 S HA 0.334 4.804 4.470 -0.000 0.000 0.310 33 S C 0.600 175.142 174.600 -0.097 0.000 1.096 33 S CA -0.493 57.527 58.200 -0.301 0.000 1.095 33 S CB 0.946 63.700 63.200 -0.743 0.000 1.007 33 S HN 0.683 nan 8.310 nan 0.000 0.474 34 S N 3.209 118.884 115.700 -0.042 0.000 2.631 34 S HA 0.562 5.032 4.470 -0.000 0.000 0.217 34 S C 0.448 175.047 174.600 -0.002 0.000 0.958 34 S CA 0.000 58.194 58.200 -0.010 0.000 0.920 34 S CB -0.205 62.993 63.200 -0.004 0.000 0.776 34 S HN 1.019 nan 8.310 nan 0.000 0.517 35 A N 0.319 123.139 122.820 -0.000 0.000 2.609 35 A HA 0.804 5.124 4.320 -0.000 0.000 0.291 35 A C -1.821 175.776 177.584 0.022 0.000 1.096 35 A CA -0.787 51.258 52.037 0.013 0.000 0.684 35 A CB 1.375 20.390 19.000 0.024 0.000 1.282 35 A HN 0.551 nan 8.150 nan 0.000 0.412 36 L N 1.148 122.361 121.223 -0.016 0.000 2.541 36 L HA 0.584 4.924 4.340 -0.000 0.000 0.266 36 L C -1.743 175.059 176.870 -0.114 0.000 0.966 36 L CA -0.278 54.512 54.840 -0.084 0.000 0.871 36 L CB 1.644 43.629 42.059 -0.124 0.000 1.232 36 L HN 0.629 nan 8.230 nan 0.000 0.408 37 N N 6.118 124.725 118.700 -0.154 0.000 2.706 37 N HA 0.363 5.103 4.740 -0.000 0.000 0.240 37 N C 0.160 175.570 175.510 -0.166 0.000 1.039 37 N CA -0.529 52.444 53.050 -0.130 0.000 0.888 37 N CB 1.288 39.718 38.487 -0.096 0.000 1.128 37 N HN 0.433 nan 8.380 nan 0.000 0.512 38 L N 0.465 121.604 121.223 -0.141 0.000 2.612 38 L HA 0.140 4.480 4.340 -0.000 0.000 0.230 38 L C 0.688 177.517 176.870 -0.068 0.000 1.140 38 L CA 0.706 55.476 54.840 -0.116 0.000 0.896 38 L CB -1.245 40.765 42.059 -0.082 0.000 1.065 38 L HN 0.495 nan 8.230 nan 0.000 0.447 39 S N -2.764 112.899 115.700 -0.063 0.000 2.794 39 S HA 0.398 4.867 4.470 -0.000 0.000 0.244 39 S C 1.097 175.670 174.600 -0.045 0.000 1.045 39 S CA 0.096 58.270 58.200 -0.043 0.000 1.114 39 S CB 0.648 63.830 63.200 -0.030 0.000 1.085 39 S HN 0.109 nan 8.310 nan 0.000 0.488 40 A N 1.132 123.917 122.820 -0.059 0.000 2.123 40 A HA 0.669 4.989 4.320 -0.000 0.000 0.214 40 A C 1.472 179.029 177.584 -0.045 0.000 1.152 40 A CA 0.637 52.640 52.037 -0.056 0.000 0.728 40 A CB -0.623 18.331 19.000 -0.077 0.000 0.814 40 A HN 1.856 nan 8.150 nan 0.000 0.464 41 G N -2.295 106.480 108.800 -0.041 0.000 2.422 41 G HA2 0.459 4.419 3.960 -0.000 0.000 0.607 41 G HA3 0.459 4.419 3.960 -0.000 0.000 0.607 41 G C -0.129 174.751 174.900 -0.034 0.000 1.270 41 G CA -0.395 44.686 45.100 -0.032 0.000 0.992 41 G HN 1.452 nan 8.290 nan 0.000 0.499 42 A N -0.438 122.365 122.820 -0.028 0.000 2.340 42 A HA 0.856 5.176 4.320 -0.000 0.000 0.268 42 A C 1.072 178.637 177.584 -0.031 0.000 1.100 42 A CA 1.068 53.088 52.037 -0.028 0.000 0.803 42 A CB 0.673 19.660 19.000 -0.022 0.000 1.043 42 A HN 2.351 nan 8.150 nan 0.000 0.488 43 G N -0.554 108.226 108.800 -0.033 0.000 2.531 43 G HA2 0.483 4.443 3.960 -0.000 0.000 0.313 43 G HA3 0.483 4.443 3.960 -0.000 0.000 0.313 43 G C -0.071 174.812 174.900 -0.029 0.000 1.238 43 G CA -0.259 44.821 45.100 -0.035 0.000 0.994 43 G HN 0.728 nan 8.290 nan 0.000 0.493 44 S N 1.175 116.859 115.700 -0.026 0.000 2.256 44 S HA 0.299 4.769 4.470 -0.000 0.000 0.210 44 S C -1.476 173.115 174.600 -0.016 0.000 1.329 44 S CA -0.644 57.544 58.200 -0.019 0.000 1.267 44 S CB 1.103 64.294 63.200 -0.016 0.000 1.086 44 S HN 0.611 nan 8.310 nan 0.000 0.468 45 P HA 0.192 nan 4.420 nan 0.000 0.267 45 P C -0.637 176.637 177.300 -0.043 0.000 1.289 45 P CA -0.097 62.983 63.100 -0.034 0.000 0.866 45 P CB 0.148 31.824 31.700 -0.040 0.000 1.309 46 N N 0.888 119.565 118.700 -0.040 0.000 2.422 46 N HA 0.122 4.861 4.740 -0.000 0.000 0.266 46 N C 0.502 175.989 175.510 -0.037 0.000 1.007 46 N CA -0.490 52.533 53.050 -0.046 0.000 0.941 46 N CB 0.661 39.122 38.487 -0.043 0.000 1.115 46 N HN -0.113 nan 8.380 nan 0.000 0.492 47 N N 0.182 118.859 118.700 -0.039 0.000 2.142 47 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 47 N C 0.396 175.865 175.510 -0.069 0.000 1.023 47 N CA 1.007 54.021 53.050 -0.061 0.000 0.852 47 N CB 0.227 38.663 38.487 -0.085 0.000 0.998 47 N HN 0.626 nan 8.380 nan 0.000 0.424 48 T N -2.726 111.806 114.554 -0.036 0.000 2.932 48 T HA 0.768 5.118 4.350 -0.000 0.000 0.318 48 T C -1.945 172.820 174.700 0.109 0.000 1.265 48 T CA -0.846 61.259 62.100 0.008 0.000 1.036 48 T CB 1.714 70.536 68.868 -0.077 0.000 1.209 48 T HN 0.066 nan 8.240 nan 0.000 0.484 49 A N 2.948 125.843 122.820 0.125 0.000 2.486 49 A HA 0.808 5.128 4.320 -0.000 0.000 0.300 49 A C -1.411 176.247 177.584 0.123 0.000 1.048 49 A CA -0.866 51.203 52.037 0.053 0.000 0.696 49 A CB 1.448 20.454 19.000 0.010 0.000 1.278 49 A HN 0.950 nan 8.150 nan 0.000 0.405 50 L N 2.075 123.293 121.223 -0.009 0.000 2.356 50 L HA 0.489 4.829 4.340 -0.000 0.000 0.277 50 L C -0.733 176.109 176.870 -0.046 0.000 0.996 50 L CA -0.611 54.161 54.840 -0.113 0.000 0.822 50 L CB 2.067 43.849 42.059 -0.461 0.000 1.256 50 L HN 0.839 nan 8.230 nan 0.000 0.413 51 N N 3.303 122.042 118.700 0.066 0.000 2.238 51 N HA 0.698 5.438 4.740 -0.000 0.000 0.302 51 N C -1.521 174.038 175.510 0.081 0.000 1.072 51 N CA -0.640 52.503 53.050 0.155 0.000 0.792 51 N CB 2.354 41.041 38.487 0.333 0.000 1.425 51 N HN 0.255 nan 8.380 nan 0.000 0.478 52 L N 2.035 123.291 121.223 0.055 0.000 2.298 52 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 52 L C -0.934 175.926 176.870 -0.018 0.000 1.013 52 L CA -0.271 54.575 54.840 0.011 0.000 0.824 52 L CB 0.962 42.995 42.059 -0.044 0.000 1.221 52 L HN 0.405 nan 8.230 nan 0.000 0.418 53 L N 1.606 122.784 121.223 -0.076 0.000 2.330 53 L HA 0.708 5.048 4.340 -0.000 0.000 0.271 53 L C 0.499 177.336 176.870 -0.055 0.000 1.013 53 L CA -0.654 54.102 54.840 -0.139 0.000 0.816 53 L CB 2.078 43.977 42.059 -0.267 0.000 1.287 53 L HN 0.681 nan 8.230 nan 0.000 0.435 54 S N -0.913 114.764 115.700 -0.039 0.000 2.707 54 S HA 0.155 4.625 4.470 -0.000 0.000 0.276 54 S C 0.862 175.449 174.600 -0.021 0.000 1.179 54 S CA -0.430 57.770 58.200 -0.001 0.000 0.992 54 S CB 1.154 64.370 63.200 0.027 0.000 1.030 54 S HN 0.805 nan 8.310 nan 0.000 0.554 55 E N 0.939 121.136 120.200 -0.005 0.000 2.267 55 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 55 E C 0.720 177.311 176.600 -0.014 0.000 0.998 55 E CA 1.741 58.135 56.400 -0.009 0.000 0.830 55 E CB -0.850 28.851 29.700 0.002 0.000 0.751 55 E HN 0.834 nan 8.360 nan 0.000 0.491 56 N N -0.331 118.362 118.700 -0.012 0.000 2.235 56 N HA 0.181 4.921 4.740 -0.000 0.000 0.209 56 N C 0.993 176.488 175.510 -0.024 0.000 1.122 56 N CA 0.321 53.363 53.050 -0.013 0.000 0.845 56 N CB 1.067 39.552 38.487 -0.002 0.000 1.004 56 N HN 0.275 nan 8.380 nan 0.000 0.499 57 G N -1.486 107.285 108.800 -0.050 0.000 2.159 57 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.256 57 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.256 57 G C 0.229 175.071 174.900 -0.097 0.000 0.977 57 G CA -0.046 45.001 45.100 -0.088 0.000 0.652 57 G HN 0.793 nan 8.290 nan 0.000 0.531 58 A N -0.353 122.443 122.820 -0.041 0.000 2.425 58 A HA 0.626 4.946 4.320 -0.000 0.000 0.249 58 A C -0.070 177.518 177.584 0.007 0.000 1.084 58 A CA -0.185 51.868 52.037 0.027 0.000 0.781 58 A CB 0.287 19.320 19.000 0.056 0.000 1.019 58 A HN 0.649 nan 8.150 nan 0.000 0.490 59 Y N 2.979 123.291 120.300 0.020 0.000 2.600 59 Y HA 0.172 4.722 4.550 -0.000 0.000 0.351 59 Y C 0.896 176.901 175.900 0.175 0.000 1.042 59 Y CA -0.382 57.775 58.100 0.095 0.000 1.333 59 Y CB 0.596 39.114 38.460 0.097 0.000 1.172 59 Y HN 0.588 nan 8.280 nan 0.000 0.517 60 L N 2.836 124.211 121.223 0.253 0.000 2.093 60 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 60 L C 0.090 177.187 176.870 0.379 0.000 1.085 60 L CA 1.021 56.060 54.840 0.331 0.000 0.755 60 L CB -0.476 41.778 42.059 0.326 0.000 0.904 60 L HN 0.462 nan 8.230 nan 0.000 0.435 61 L N -1.521 119.832 121.223 0.216 0.000 2.516 61 L HA 0.363 4.703 4.340 -0.000 0.000 0.267 61 L C -1.263 175.697 176.870 0.150 0.000 0.957 61 L CA -0.538 54.344 54.840 0.071 0.000 0.860 61 L CB 1.301 43.182 42.059 -0.296 0.000 1.265 61 L HN 0.150 nan 8.230 nan 0.000 0.403 62 H N 5.223 124.318 119.070 0.042 0.000 2.511 62 H HA 0.694 5.250 4.556 -0.000 0.000 0.328 62 H C -1.313 173.855 175.328 -0.267 0.000 1.044 62 H CA -0.432 55.621 56.048 0.009 0.000 1.212 62 H CB 0.990 30.792 29.762 0.067 0.000 1.428 62 H HN 0.576 nan 8.280 nan 0.000 0.483 63 I N 4.950 125.156 120.570 -0.608 0.000 2.382 63 I HA 0.515 4.685 4.170 -0.000 0.000 0.285 63 I C -0.469 175.084 176.117 -0.940 0.000 1.007 63 I CA -0.724 60.049 61.300 -0.879 0.000 1.142 63 I CB 1.416 39.053 38.000 -0.604 0.000 1.289 63 I HN 0.702 nan 8.210 nan 0.000 0.453 64 A N 6.773 128.930 122.820 -1.106 0.000 2.343 64 A HA 0.808 5.128 4.320 -0.000 0.000 0.316 64 A C -1.101 176.054 177.584 -0.715 0.000 1.104 64 A CA -0.345 51.236 52.037 -0.760 0.000 0.768 64 A CB 0.567 19.167 19.000 -0.666 0.000 1.213 64 A HN 0.508 nan 8.150 nan 0.000 0.456 65 F N 1.573 121.333 119.950 -0.316 0.000 2.404 65 F HA 0.527 5.054 4.527 -0.000 0.000 0.354 65 F C 0.879 176.569 175.800 -0.182 0.000 1.122 65 F CA -0.136 57.725 58.000 -0.233 0.000 1.080 65 F CB 1.663 40.519 39.000 -0.240 0.000 1.131 65 F HN 0.496 nan 8.300 nan 0.000 0.471 66 R N 4.014 124.504 120.500 -0.016 0.000 2.358 66 R HA 0.309 4.649 4.340 -0.000 0.000 0.309 66 R C 0.268 176.565 176.300 -0.005 0.000 1.026 66 R CA -0.645 55.438 56.100 -0.029 0.000 0.909 66 R CB 1.252 31.514 30.300 -0.064 0.000 1.153 66 R HN 0.598 nan 8.270 nan 0.000 0.515 67 L N 2.653 123.873 121.223 -0.005 0.000 2.017 67 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 67 L C 2.750 179.616 176.870 -0.007 0.000 1.073 67 L CA 1.798 56.636 54.840 -0.004 0.000 0.745 67 L CB -0.351 41.694 42.059 -0.024 0.000 0.894 67 L HN 0.607 nan 8.230 nan 0.000 0.432 68 Q N -0.231 119.560 119.800 -0.015 0.000 2.291 68 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 68 Q C 1.247 177.240 176.000 -0.011 0.000 0.976 68 Q CA 1.757 57.552 55.803 -0.014 0.000 0.875 68 Q CB -0.420 28.307 28.738 -0.017 0.000 0.927 68 Q HN 0.611 nan 8.270 nan 0.000 0.450 69 E N 0.371 120.562 120.200 -0.014 0.000 2.481 69 E HA 0.034 4.384 4.350 -0.000 0.000 0.198 69 E C -0.336 176.261 176.600 -0.005 0.000 1.027 69 E CA -0.129 56.263 56.400 -0.014 0.000 0.900 69 E CB 0.129 29.814 29.700 -0.025 0.000 0.993 69 E HN 0.338 nan 8.360 nan 0.000 0.482 70 N N 1.059 119.761 118.700 0.003 0.000 2.714 70 N HA -0.180 4.560 4.740 -0.000 0.000 0.252 70 N C -1.432 174.090 175.510 0.020 0.000 1.014 70 N CA 0.569 53.631 53.050 0.019 0.000 0.735 70 N CB -0.920 37.579 38.487 0.020 0.000 0.924 70 N HN 0.123 nan 8.380 nan 0.000 0.540 71 V N 0.313 120.229 119.914 0.004 0.000 3.216 71 V HA 0.672 4.792 4.120 -0.000 0.000 0.302 71 V C -0.853 175.199 176.094 -0.070 0.000 1.286 71 V CA -0.959 61.333 62.300 -0.013 0.000 1.048 71 V CB 2.044 33.852 31.823 -0.024 0.000 1.081 71 V HN 0.152 nan 8.190 nan 0.000 0.442 72 I N 3.890 124.396 120.570 -0.107 0.000 2.406 72 I HA 0.547 4.717 4.170 -0.000 0.000 0.290 72 I C -0.697 175.227 176.117 -0.321 0.000 0.999 72 I CA -0.877 60.216 61.300 -0.345 0.000 1.124 72 I CB 1.901 39.698 38.000 -0.338 0.000 1.289 72 I HN 0.282 nan 8.210 nan 0.000 0.441 73 V N 6.420 126.007 119.914 -0.546 0.000 2.547 73 V HA 0.473 4.593 4.120 -0.000 0.000 0.299 73 V C -0.711 174.964 176.094 -0.697 0.000 1.040 73 V CA -0.504 61.559 62.300 -0.395 0.000 0.913 73 V CB 1.692 33.316 31.823 -0.332 0.000 0.992 73 V HN 0.372 nan 8.190 nan 0.000 0.449 74 F N 3.331 123.143 119.950 -0.229 0.000 2.539 74 F HA 0.667 5.194 4.527 -0.000 0.000 0.318 74 F C 0.181 175.925 175.800 -0.093 0.000 1.135 74 F CA -0.443 57.394 58.000 -0.272 0.000 0.915 74 F CB 1.848 40.673 39.000 -0.292 0.000 1.176 74 F HN 0.466 nan 8.300 nan 0.000 0.440 75 N N 0.254 118.996 118.700 0.069 0.000 3.106 75 N HA 0.612 5.352 4.740 -0.000 0.000 0.253 75 N C -1.630 174.147 175.510 0.445 0.000 1.506 75 N CA -0.478 52.745 53.050 0.288 0.000 0.876 75 N CB 2.379 40.937 38.487 0.117 0.000 1.452 75 N HN 0.465 nan 8.380 nan 0.000 0.542 76 S N -0.628 115.422 115.700 0.582 0.000 2.651 76 S HA 0.852 5.322 4.470 -0.000 0.000 0.279 76 S C -1.332 173.528 174.600 0.435 0.000 1.148 76 S CA -0.793 57.737 58.200 0.550 0.000 0.837 76 S CB 2.525 66.006 63.200 0.468 0.000 1.138 76 S HN 0.725 nan 8.310 nan 0.000 0.478 77 R N 0.323 120.945 120.500 0.203 0.000 2.728 77 R HA 0.350 4.690 4.340 -0.000 0.000 0.259 77 R C -1.761 174.527 176.300 -0.020 0.000 1.057 77 R CA -0.897 55.168 56.100 -0.058 0.000 0.908 77 R CB 0.535 30.475 30.300 -0.600 0.000 1.259 77 R HN 0.434 nan 8.270 nan 0.000 0.472 78 Q N 1.311 121.088 119.800 -0.039 0.000 2.396 78 Q HA 0.356 4.696 4.340 -0.000 0.000 0.221 78 Q C -2.160 173.816 176.000 -0.040 0.000 1.025 78 Q CA -1.792 54.005 55.803 -0.011 0.000 0.946 78 Q CB 0.624 29.356 28.738 -0.010 0.000 1.224 78 Q HN 0.461 nan 8.270 nan 0.000 0.539 79 P HA 0.023 nan 4.420 nan 0.000 0.271 79 P C -0.557 176.714 177.300 -0.049 0.000 1.216 79 P CA 0.128 63.218 63.100 -0.018 0.000 0.771 79 P CB 0.331 32.026 31.700 -0.008 0.000 0.864 80 N N -0.612 118.048 118.700 -0.067 0.000 2.708 80 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 80 N C -0.196 175.259 175.510 -0.093 0.000 1.097 80 N CA 1.410 54.415 53.050 -0.076 0.000 0.710 80 N CB -1.382 37.078 38.487 -0.045 0.000 1.032 80 N HN 0.543 nan 8.380 nan 0.000 0.551 81 A N -0.271 122.467 122.820 -0.138 0.000 2.485 81 A HA 0.862 5.182 4.320 -0.000 0.000 0.292 81 A C -2.297 175.158 177.584 -0.214 0.000 1.147 81 A CA -1.093 50.866 52.037 -0.131 0.000 0.750 81 A CB 1.835 20.779 19.000 -0.093 0.000 1.331 81 A HN 0.001 nan 8.150 nan 0.000 0.419 82 P HA 0.242 nan 4.420 nan 0.000 0.276 82 P C -0.849 176.352 177.300 -0.166 0.000 1.252 82 P CA -0.378 62.625 63.100 -0.161 0.000 0.802 82 P CB 0.444 32.120 31.700 -0.039 0.000 1.035 83 W N 0.257 121.522 121.300 -0.057 0.000 2.148 83 W HA 0.114 4.774 4.660 -0.000 0.000 0.347 83 W C 1.067 177.585 176.519 -0.000 0.000 1.288 83 W CA -0.375 56.939 57.345 -0.051 0.000 1.252 83 W CB -0.031 29.386 29.460 -0.073 0.000 1.156 83 W HN 0.205 nan 8.180 nan 0.000 0.580 84 L N 1.223 122.648 121.223 0.336 0.000 2.926 84 L HA 0.366 4.706 4.340 -0.000 0.000 0.183 84 L C 0.065 177.054 176.870 0.199 0.000 1.766 84 L CA -1.157 53.813 54.840 0.216 0.000 2.062 84 L CB -0.771 41.406 42.059 0.197 0.000 2.755 84 L HN -0.056 nan 8.230 nan 0.000 0.584 85 V N 1.279 121.288 119.914 0.158 0.000 2.421 85 V HA 0.008 4.128 4.120 -0.000 0.000 0.271 85 V C 0.232 176.424 176.094 0.163 0.000 1.031 85 V CA -0.207 62.169 62.300 0.126 0.000 1.032 85 V CB -0.126 31.746 31.823 0.082 0.000 1.009 85 V HN 0.637 nan 8.190 nan 0.000 0.477 86 E N 5.862 126.142 120.200 0.133 0.000 2.343 86 E HA 0.376 4.725 4.350 -0.000 0.000 0.269 86 E C -0.795 175.892 176.600 0.144 0.000 1.047 86 E CA -0.818 55.665 56.400 0.138 0.000 0.874 86 E CB 1.029 30.756 29.700 0.044 0.000 1.033 86 E HN 0.562 nan 8.360 nan 0.000 0.409 87 Q N 2.479 122.408 119.800 0.214 0.000 2.337 87 Q HA 0.376 4.716 4.340 -0.000 0.000 0.266 87 Q C -0.586 175.539 176.000 0.208 0.000 1.023 87 Q CA -0.718 55.200 55.803 0.191 0.000 0.829 87 Q CB 2.232 31.114 28.738 0.240 0.000 1.306 87 Q HN 0.686 nan 8.270 nan 0.000 0.449 88 R N -0.406 120.173 120.500 0.131 0.000 2.686 88 R HA 0.781 5.121 4.340 -0.000 0.000 0.283 88 R C -0.969 175.391 176.300 0.100 0.000 0.978 88 R CA -0.920 55.255 56.100 0.126 0.000 0.897 88 R CB 1.182 31.511 30.300 0.048 0.000 1.192 88 R HN 0.219 nan 8.270 nan 0.000 0.457 89 V N 1.925 121.915 119.914 0.127 0.000 2.444 89 V HA 0.271 4.391 4.120 -0.000 0.000 0.294 89 V C -0.066 176.064 176.094 0.059 0.000 1.022 89 V CA -0.619 61.732 62.300 0.085 0.000 0.850 89 V CB 1.902 33.796 31.823 0.118 0.000 0.992 89 V HN 0.891 nan 8.190 nan 0.000 0.426 90 S N 3.584 119.308 115.700 0.040 0.000 2.632 90 S HA 0.418 4.888 4.470 -0.000 0.000 0.267 90 S C 0.020 174.646 174.600 0.044 0.000 1.276 90 S CA -0.523 57.698 58.200 0.035 0.000 0.998 90 S CB 0.301 63.517 63.200 0.025 0.000 0.953 90 S HN 0.984 nan 8.310 nan 0.000 0.547 91 N N -0.422 118.307 118.700 0.048 0.000 2.471 91 N HA -0.129 4.611 4.740 -0.000 0.000 0.286 91 N C 0.354 175.921 175.510 0.095 0.000 1.327 91 N CA 0.169 53.256 53.050 0.062 0.000 0.657 91 N CB -1.291 37.227 38.487 0.051 0.000 0.901 91 N HN 0.258 nan 8.380 nan 0.000 0.531 92 V N 0.832 120.821 119.914 0.126 0.000 2.237 92 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 92 V C 2.487 178.762 176.094 0.301 0.000 1.046 92 V CA 2.453 64.887 62.300 0.224 0.000 1.007 92 V CB -0.771 31.193 31.823 0.235 0.000 0.638 92 V HN 0.858 nan 8.190 nan 0.000 0.445 93 A N 0.496 123.451 122.820 0.224 0.000 1.948 93 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 93 A C 1.989 179.697 177.584 0.208 0.000 1.177 93 A CA 2.440 54.612 52.037 0.225 0.000 0.636 93 A CB -0.918 18.154 19.000 0.120 0.000 0.815 93 A HN 0.628 nan 8.150 nan 0.000 0.449 94 N N 0.105 118.887 118.700 0.136 0.000 2.149 94 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 94 N C 1.709 177.263 175.510 0.074 0.000 1.019 94 N CA 1.601 54.706 53.050 0.092 0.000 0.857 94 N CB -0.254 38.271 38.487 0.063 0.000 0.997 94 N HN 0.531 nan 8.380 nan 0.000 0.426 95 Q N -0.886 118.945 119.800 0.051 0.000 2.297 95 Q HA 0.049 4.389 4.340 -0.000 0.000 0.204 95 Q C 0.720 176.608 176.000 -0.186 0.000 0.962 95 Q CA 0.752 56.500 55.803 -0.093 0.000 0.879 95 Q CB -0.174 28.450 28.738 -0.190 0.000 0.947 95 Q HN 0.466 nan 8.270 nan 0.000 0.462 96 F N -0.379 119.627 119.950 0.094 0.000 2.664 96 F HA 0.145 4.672 4.527 -0.000 0.000 0.303 96 F C 1.652 177.490 175.800 0.064 0.000 1.092 96 F CA -0.645 57.407 58.000 0.086 0.000 1.305 96 F CB -0.039 39.011 39.000 0.084 0.000 1.054 96 F HN -0.049 nan 8.300 nan 0.000 0.565 97 I N 0.908 121.588 120.570 0.184 0.000 2.236 97 I HA -0.253 3.917 4.170 -0.000 0.000 0.249 97 I C 2.414 178.597 176.117 0.110 0.000 1.102 97 I CA 1.876 63.251 61.300 0.126 0.000 1.365 97 I CB -0.770 37.280 38.000 0.083 0.000 1.051 97 I HN 0.143 nan 8.210 nan 0.000 0.420 98 G N -1.197 107.666 108.800 0.106 0.000 2.650 98 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.214 98 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.214 98 G C 1.329 176.295 174.900 0.110 0.000 1.136 98 G CA 0.599 45.754 45.100 0.091 0.000 0.789 98 G HN 0.445 nan 8.290 nan 0.000 0.536 99 S N -0.121 115.675 115.700 0.159 0.000 2.118 99 S HA 0.403 4.873 4.470 -0.000 0.000 0.160 99 S C 1.292 175.955 174.600 0.104 0.000 1.407 99 S CA 1.158 59.456 58.200 0.164 0.000 2.425 99 S CB -0.471 62.876 63.200 0.246 0.000 0.270 99 S HN 1.379 nan 8.310 nan 0.000 0.349 100 G N -1.071 107.780 108.800 0.084 0.000 2.867 100 G HA2 0.433 4.393 3.960 -0.000 0.000 0.182 100 G HA3 0.433 4.393 3.960 -0.000 0.000 0.182 100 G C 0.641 175.562 174.900 0.036 0.000 1.029 100 G CA 0.106 45.237 45.100 0.052 0.000 1.093 100 G HN 1.605 nan 8.290 nan 0.000 0.585 101 G N -0.289 108.523 108.800 0.021 0.000 2.199 101 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.254 101 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.254 101 G C 0.409 175.317 174.900 0.013 0.000 0.982 101 G CA 1.450 46.556 45.100 0.009 0.000 0.632 101 G HN 2.069 nan 8.290 nan 0.000 0.529 102 K N -1.435 118.983 120.400 0.030 0.000 2.548 102 K HA 0.915 5.235 4.320 -0.000 0.000 0.282 102 K C -0.645 175.996 176.600 0.067 0.000 1.006 102 K CA -0.508 55.799 56.287 0.033 0.000 0.892 102 K CB 1.776 34.303 32.500 0.044 0.000 1.499 102 K HN 1.600 nan 8.250 nan 0.000 0.433 103 A N 1.171 124.021 122.820 0.050 0.000 2.597 103 A HA 0.644 4.964 4.320 -0.000 0.000 0.292 103 A C -1.583 176.003 177.584 0.004 0.000 1.057 103 A CA -1.035 51.070 52.037 0.114 0.000 0.674 103 A CB 1.520 20.686 19.000 0.277 0.000 1.278 103 A HN 0.892 nan 8.150 nan 0.000 0.416 104 M N 0.333 119.948 119.600 0.025 0.000 2.446 104 M HA 0.826 5.306 4.480 -0.000 0.000 0.294 104 M C -1.868 174.392 176.300 -0.067 0.000 1.158 104 M CA -0.848 54.367 55.300 -0.142 0.000 0.899 104 M CB 2.082 34.554 32.600 -0.213 0.000 1.687 104 M HN 0.368 nan 8.290 nan 0.000 0.455 105 V N 1.907 121.771 119.914 -0.083 0.000 2.407 105 V HA 0.555 4.675 4.120 -0.000 0.000 0.291 105 V C -0.390 175.724 176.094 0.033 0.000 1.018 105 V CA -0.272 62.071 62.300 0.071 0.000 0.842 105 V CB 1.826 33.776 31.823 0.212 0.000 0.996 105 V HN 1.022 nan 8.190 nan 0.000 0.426 106 T N 4.285 118.834 114.554 -0.009 0.000 2.823 106 T HA 0.660 5.010 4.350 -0.000 0.000 0.279 106 T C -0.491 174.161 174.700 -0.079 0.000 0.998 106 T CA -0.442 61.577 62.100 -0.134 0.000 0.994 106 T CB 1.864 70.600 68.868 -0.221 0.000 0.960 106 T HN 0.341 nan 8.240 nan 0.000 0.448 107 V N 3.952 123.761 119.914 -0.176 0.000 2.443 107 V HA 0.475 4.595 4.120 -0.000 0.000 0.293 107 V C -1.017 174.965 176.094 -0.187 0.000 1.021 107 V CA -0.895 61.365 62.300 -0.066 0.000 0.848 107 V CB 0.858 32.670 31.823 -0.018 0.000 0.998 107 V HN 0.784 nan 8.190 nan 0.000 0.424 108 F N 2.525 122.457 119.950 -0.029 0.000 2.408 108 F HA 0.429 4.956 4.527 -0.000 0.000 0.344 108 F C 0.539 176.240 175.800 -0.165 0.000 1.112 108 F CA -0.541 57.348 58.000 -0.185 0.000 1.096 108 F CB 1.143 39.873 39.000 -0.450 0.000 1.129 108 F HN 0.412 nan 8.300 nan 0.000 0.486 109 D N 2.750 123.202 120.400 0.086 0.000 2.428 109 D HA 0.090 4.729 4.640 -0.000 0.000 0.221 109 D C 0.404 176.715 176.300 0.018 0.000 1.123 109 D CA -0.098 54.000 54.000 0.164 0.000 0.869 109 D CB 0.148 41.090 40.800 0.236 0.000 1.032 109 D HN 0.471 nan 8.370 nan 0.000 0.506 110 H N 2.823 121.967 119.070 0.122 0.000 2.538 110 H HA 0.233 4.789 4.556 -0.000 0.000 0.286 110 H C 1.631 176.956 175.328 -0.006 0.000 1.035 110 H CA 0.559 56.642 56.048 0.058 0.000 1.169 110 H CB 0.642 30.430 29.762 0.043 0.000 1.417 110 H HN 0.725 nan 8.280 nan 0.000 0.567 111 G N 1.924 110.749 108.800 0.042 0.000 4.890 111 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.221 111 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.221 111 G C 1.159 176.019 174.900 -0.066 0.000 1.472 111 G CA 0.506 45.602 45.100 -0.007 0.000 0.962 111 G HN 0.511 nan 8.290 nan 0.000 0.671 112 D N 1.261 121.637 120.400 -0.039 0.000 2.346 112 D HA 0.258 4.898 4.640 -0.000 0.000 0.206 112 D C 0.959 177.206 176.300 -0.088 0.000 1.001 112 D CA 1.010 54.972 54.000 -0.063 0.000 0.871 112 D CB 0.239 41.016 40.800 -0.038 0.000 0.943 112 D HN 0.623 nan 8.370 nan 0.000 0.518 113 K N -1.127 119.239 120.400 -0.058 0.000 2.509 113 K HA 0.405 4.725 4.320 -0.000 0.000 0.266 113 K C -1.578 175.038 176.600 0.027 0.000 0.987 113 K CA -0.854 55.428 56.287 -0.008 0.000 0.868 113 K CB 1.974 34.520 32.500 0.077 0.000 1.421 113 K HN -0.190 nan 8.250 nan 0.000 0.444 114 Y N 1.351 121.795 120.300 0.240 0.000 2.328 114 Y HA 0.230 4.780 4.550 -0.000 0.000 0.336 114 Y C -0.182 175.844 175.900 0.211 0.000 0.960 114 Y CA -0.620 57.609 58.100 0.215 0.000 1.134 114 Y CB 1.940 40.552 38.460 0.254 0.000 1.166 114 Y HN 0.391 nan 8.280 nan 0.000 0.464 115 Q N 3.319 123.344 119.800 0.375 0.000 2.314 115 Q HA 0.600 4.940 4.340 -0.000 0.000 0.259 115 Q C -1.584 174.608 176.000 0.319 0.000 0.951 115 Q CA -0.590 55.407 55.803 0.323 0.000 0.909 115 Q CB 1.008 29.958 28.738 0.353 0.000 1.236 115 Q HN 0.555 nan 8.270 nan 0.000 0.444 116 V N 4.694 124.734 119.914 0.210 0.000 2.398 116 V HA 0.444 4.564 4.120 -0.000 0.000 0.286 116 V C -0.380 175.814 176.094 0.166 0.000 1.026 116 V CA -0.651 61.763 62.300 0.190 0.000 0.868 116 V CB 1.625 33.564 31.823 0.193 0.000 0.982 116 V HN 0.562 nan 8.190 nan 0.000 0.443 117 V N 6.121 126.141 119.914 0.177 0.000 2.588 117 V HA 0.513 4.633 4.120 -0.000 0.000 0.304 117 V C -0.290 175.853 176.094 0.083 0.000 1.042 117 V CA -0.474 61.909 62.300 0.138 0.000 0.877 117 V CB 2.082 34.032 31.823 0.211 0.000 0.996 117 V HN 0.689 nan 8.190 nan 0.000 0.425 118 I N 4.964 125.549 120.570 0.026 0.000 2.328 118 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 118 I C 0.738 176.847 176.117 -0.014 0.000 1.012 118 I CA 0.117 61.395 61.300 -0.038 0.000 1.195 118 I CB 0.431 38.287 38.000 -0.240 0.000 1.350 118 I HN 0.931 nan 8.210 nan 0.000 0.464 119 N N 4.105 122.823 118.700 0.030 0.000 1.854 119 N HA -0.283 4.457 4.740 -0.000 0.000 0.172 119 N C 0.504 176.049 175.510 0.057 0.000 0.700 119 N CA 1.540 54.624 53.050 0.056 0.000 1.268 119 N CB -0.438 38.092 38.487 0.071 0.000 1.408 119 N HN 0.672 nan 8.380 nan 0.000 0.428 120 E N 1.173 121.405 120.200 0.054 0.000 2.498 120 E HA 0.110 4.460 4.350 -0.000 0.000 0.203 120 E C -0.244 176.385 176.600 0.047 0.000 1.013 120 E CA 0.030 56.465 56.400 0.057 0.000 0.927 120 E CB 0.506 30.236 29.700 0.051 0.000 1.012 120 E HN 0.172 nan 8.360 nan 0.000 0.482 121 K N 2.005 122.425 120.400 0.032 0.000 2.253 121 K HA 0.157 4.477 4.320 -0.000 0.000 0.277 121 K C -0.723 175.893 176.600 0.026 0.000 1.053 121 K CA -0.131 56.167 56.287 0.020 0.000 0.892 121 K CB 0.961 33.461 32.500 0.001 0.000 1.102 121 K HN -0.212 nan 8.250 nan 0.000 0.469 122 T N 3.387 117.960 114.554 0.032 0.000 2.817 122 T HA 0.013 4.363 4.350 -0.000 0.000 0.295 122 T C 1.287 175.993 174.700 0.010 0.000 0.958 122 T CA -0.346 61.777 62.100 0.039 0.000 1.157 122 T CB 0.902 69.785 68.868 0.026 0.000 0.898 122 T HN 0.388 nan 8.240 nan 0.000 0.536 123 V N 4.615 124.534 119.914 0.008 0.000 2.992 123 V HA 0.367 4.487 4.120 -0.000 0.000 0.250 123 V C 0.741 176.776 176.094 -0.099 0.000 1.090 123 V CA 0.702 62.987 62.300 -0.024 0.000 1.101 123 V CB -0.257 31.581 31.823 0.025 0.000 0.743 123 V HN 0.805 nan 8.190 nan 0.000 0.468 124 I N -1.043 119.456 120.570 -0.119 0.000 2.836 124 I HA 0.291 4.461 4.170 -0.000 0.000 0.298 124 I C -1.845 174.234 176.117 -0.064 0.000 1.600 124 I CA -0.589 60.608 61.300 -0.172 0.000 0.972 124 I CB 2.094 39.817 38.000 -0.463 0.000 1.385 124 I HN -0.126 nan 8.210 nan 0.000 0.520 125 Q N 5.005 124.789 119.800 -0.026 0.000 2.506 125 Q HA 0.234 4.574 4.340 -0.000 0.000 0.242 125 Q C -1.507 174.538 176.000 0.074 0.000 1.060 125 Q CA -0.374 55.460 55.803 0.051 0.000 0.826 125 Q CB 1.182 29.933 28.738 0.021 0.000 1.169 125 Q HN 0.510 nan 8.270 nan 0.000 0.521 126 Y N 2.132 122.431 120.300 -0.002 0.000 2.486 126 Y HA 0.102 4.652 4.550 -0.000 0.000 0.348 126 Y C -0.056 175.888 175.900 0.072 0.000 1.000 126 Y CA -0.041 58.075 58.100 0.026 0.000 1.253 126 Y CB 0.714 39.228 38.460 0.089 0.000 1.140 126 Y HN 0.253 nan 8.280 nan 0.000 0.526 127 T N 7.443 121.811 114.554 -0.311 0.000 2.799 127 T HA 0.101 4.451 4.350 -0.000 0.000 0.296 127 T C -0.073 174.351 174.700 -0.458 0.000 0.947 127 T CA -0.437 61.498 62.100 -0.275 0.000 1.141 127 T CB -0.023 68.718 68.868 -0.211 0.000 0.891 127 T HN 0.518 nan 8.240 nan 0.000 0.533 128 K N 3.327 123.598 120.400 -0.215 0.000 2.489 128 K HA -0.002 4.318 4.320 -0.000 0.000 0.278 128 K C 1.214 177.766 176.600 -0.080 0.000 1.000 128 K CA 0.181 56.416 56.287 -0.088 0.000 1.012 128 K CB 0.560 33.014 32.500 -0.076 0.000 0.903 128 K HN 0.662 nan 8.250 nan 0.000 0.485 129 Q N 1.359 121.180 119.800 0.034 0.000 2.396 129 Q HA 0.176 4.516 4.340 -0.000 0.000 0.209 129 Q C -0.006 176.051 176.000 0.095 0.000 0.906 129 Q CA 0.523 56.360 55.803 0.057 0.000 0.927 129 Q CB 0.495 29.310 28.738 0.128 0.000 1.069 129 Q HN 0.521 nan 8.270 nan 0.000 0.523 130 I N 0.791 121.446 120.570 0.140 0.000 2.571 130 I HA 0.179 4.349 4.170 -0.000 0.000 0.289 130 I C -0.393 175.793 176.117 0.116 0.000 1.115 130 I CA -0.740 60.636 61.300 0.125 0.000 1.045 130 I CB 2.173 40.270 38.000 0.160 0.000 1.238 130 I HN -0.053 nan 8.210 nan 0.000 0.424 131 S N 4.030 119.770 115.700 0.066 0.000 2.693 131 S HA 0.994 5.464 4.470 -0.000 0.000 0.276 131 S C 0.027 174.666 174.600 0.065 0.000 1.192 131 S CA -0.077 58.148 58.200 0.042 0.000 0.994 131 S CB 2.124 65.331 63.200 0.012 0.000 1.012 131 S HN 1.228 nan 8.310 nan 0.000 0.550 132 G N -0.194 108.643 108.800 0.061 0.000 2.359 132 G HA2 0.330 4.290 3.960 -0.000 0.000 0.314 132 G HA3 0.330 4.290 3.960 -0.000 0.000 0.314 132 G C -1.049 173.906 174.900 0.090 0.000 1.364 132 G CA -0.722 44.420 45.100 0.070 0.000 0.978 132 G HN 0.870 nan 8.290 nan 0.000 0.615 133 T N 1.318 115.917 114.554 0.075 0.000 2.837 133 T HA 0.590 4.940 4.350 -0.000 0.000 0.285 133 T C 0.392 175.138 174.700 0.077 0.000 0.984 133 T CA 0.018 62.165 62.100 0.078 0.000 1.049 133 T CB 1.301 70.200 68.868 0.053 0.000 0.947 133 T HN 0.617 nan 8.240 nan 0.000 0.472 134 T N 2.691 117.298 114.554 0.088 0.000 2.761 134 T HA 0.237 4.587 4.350 -0.000 0.000 0.296 134 T C 1.276 175.986 174.700 0.017 0.000 0.934 134 T CA -0.493 61.641 62.100 0.056 0.000 1.091 134 T CB 0.546 69.451 68.868 0.061 0.000 0.896 134 T HN 0.707 nan 8.240 nan 0.000 0.515 135 S N 1.240 116.935 115.700 -0.007 0.000 2.578 135 S HA 0.324 4.794 4.470 -0.000 0.000 0.228 135 S C 0.600 175.167 174.600 -0.056 0.000 1.022 135 S CA -0.373 57.813 58.200 -0.022 0.000 0.967 135 S CB 0.253 63.445 63.200 -0.013 0.000 0.914 135 S HN 0.718 nan 8.310 nan 0.000 0.515 136 S N 0.523 116.181 115.700 -0.070 0.000 2.565 136 S HA 0.769 5.239 4.470 -0.000 0.000 0.269 136 S C -1.462 173.089 174.600 -0.081 0.000 1.153 136 S CA -1.062 57.080 58.200 -0.097 0.000 0.835 136 S CB 1.114 64.264 63.200 -0.083 0.000 1.122 136 S HN 0.303 nan 8.310 nan 0.000 0.462 137 L N 1.534 122.712 121.223 -0.074 0.000 2.393 137 L HA 0.882 5.222 4.340 -0.000 0.000 0.260 137 L C -0.449 176.446 176.870 0.041 0.000 1.002 137 L CA -0.836 54.009 54.840 0.009 0.000 0.818 137 L CB 2.475 44.582 42.059 0.079 0.000 1.369 137 L HN 1.019 nan 8.230 nan 0.000 0.412 138 S N 0.127 115.879 115.700 0.087 0.000 2.569 138 S HA 0.681 5.151 4.470 -0.000 0.000 0.280 138 S C -1.565 173.153 174.600 0.196 0.000 1.111 138 S CA -0.690 57.585 58.200 0.124 0.000 0.887 138 S CB 2.283 65.543 63.200 0.100 0.000 1.095 138 S HN 0.541 nan 8.310 nan 0.000 0.476 139 Y N 1.911 122.239 120.300 0.046 0.000 2.402 139 Y HA 0.521 5.071 4.550 -0.000 0.000 0.325 139 Y C -1.258 174.671 175.900 0.048 0.000 1.009 139 Y CA -1.387 56.731 58.100 0.031 0.000 1.278 139 Y CB 0.549 39.033 38.460 0.040 0.000 1.105 139 Y HN 0.914 nan 8.280 nan 0.000 0.476 140 N N 3.348 122.028 118.700 -0.033 0.000 2.417 140 N HA 0.759 5.499 4.740 -0.000 0.000 0.300 140 N C -1.072 174.316 175.510 -0.202 0.000 1.102 140 N CA -0.698 52.274 53.050 -0.130 0.000 0.886 140 N CB 1.787 40.291 38.487 0.029 0.000 1.203 140 N HN 0.453 nan 8.380 nan 0.000 0.496 141 S N -0.389 115.180 115.700 -0.217 0.000 2.685 141 S HA 0.449 4.919 4.470 -0.000 0.000 0.282 141 S C -0.959 173.580 174.600 -0.101 0.000 1.159 141 S CA -0.706 57.391 58.200 -0.173 0.000 0.833 141 S CB 2.006 65.053 63.200 -0.256 0.000 1.151 141 S HN 0.371 nan 8.310 nan 0.000 0.485 142 T N 2.092 116.599 114.554 -0.078 0.000 2.743 142 T HA 0.273 4.623 4.350 -0.000 0.000 0.292 142 T C -0.168 174.498 174.700 -0.057 0.000 0.972 142 T CA -0.347 61.720 62.100 -0.055 0.000 0.967 142 T CB 0.648 69.489 68.868 -0.044 0.000 0.926 142 T HN 0.623 nan 8.240 nan 0.000 0.459 143 E N 2.368 122.538 120.200 -0.050 0.000 3.025 143 E HA -0.007 4.343 4.350 -0.000 0.000 0.248 143 E C 1.324 177.901 176.600 -0.037 0.000 0.938 143 E CA 1.115 57.489 56.400 -0.044 0.000 0.958 143 E CB -0.339 29.341 29.700 -0.033 0.000 0.898 143 E HN 1.012 nan 8.360 nan 0.000 0.537 144 G N 3.290 112.068 108.800 -0.036 0.000 2.184 144 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.264 144 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.264 144 G C 0.697 175.576 174.900 -0.035 0.000 0.975 144 G CA 0.863 45.945 45.100 -0.030 0.000 0.642 144 G HN 0.824 nan 8.290 nan 0.000 0.536 145 T N -2.456 112.071 114.554 -0.045 0.000 3.200 145 T HA 0.612 4.962 4.350 -0.000 0.000 0.284 145 T C 0.726 175.381 174.700 -0.075 0.000 1.009 145 T CA 0.994 63.061 62.100 -0.055 0.000 0.907 145 T CB 0.814 69.652 68.868 -0.050 0.000 1.120 145 T HN 0.870 nan 8.240 nan 0.000 0.534 146 S N 1.485 117.143 115.700 -0.070 0.000 2.572 146 S HA 0.296 4.766 4.470 -0.000 0.000 0.279 146 S C 1.450 175.969 174.600 -0.135 0.000 1.341 146 S CA -0.634 57.513 58.200 -0.087 0.000 1.043 146 S CB -0.025 63.169 63.200 -0.010 0.000 0.887 146 S HN 0.557 nan 8.310 nan 0.000 0.516 147 I N 1.152 121.543 120.570 -0.299 0.000 3.419 147 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 147 I C -0.360 175.594 176.117 -0.270 0.000 1.268 147 I CA 0.037 61.100 61.300 -0.395 0.000 1.414 147 I CB -0.041 37.556 38.000 -0.672 0.000 1.074 147 I HN 0.268 nan 8.210 nan 0.000 0.457 148 F N 1.744 121.606 119.950 -0.146 0.000 2.525 148 F HA 0.514 5.041 4.527 0.000 0.000 0.346 148 F C 1.118 176.914 175.800 -0.008 0.000 1.072 148 F CA -2.050 55.879 58.000 -0.118 0.000 1.033 148 F CB 0.797 39.696 39.000 -0.168 0.000 1.324 148 F HN -0.064 nan 8.300 nan 0.000 0.491 149 S N -1.163 114.663 115.700 0.210 0.000 2.593 149 S HA 0.119 4.589 4.470 -0.000 0.000 0.269 149 S C 0.892 175.625 174.600 0.222 0.000 1.334 149 S CA -0.263 58.020 58.200 0.139 0.000 1.015 149 S CB 0.745 63.983 63.200 0.064 0.000 0.912 149 S HN 0.579 nan 8.310 nan 0.000 0.541 150 T N 0.606 115.259 114.554 0.165 0.000 2.759 150 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 150 T C 0.613 175.469 174.700 0.259 0.000 1.042 150 T CA 1.147 63.355 62.100 0.180 0.000 1.140 150 T CB -0.238 68.686 68.868 0.094 0.000 0.864 150 T HN 0.502 nan 8.240 nan 0.000 0.455 151 V N 1.742 121.765 119.914 0.183 0.000 2.459 151 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 151 V C -0.364 175.783 176.094 0.088 0.000 1.029 151 V CA -0.807 61.591 62.300 0.164 0.000 0.874 151 V CB 2.010 33.893 31.823 0.100 0.000 0.985 151 V HN -0.022 nan 8.190 nan 0.000 0.438 152 V N 4.094 124.031 119.914 0.039 0.000 2.495 152 V HA 0.399 4.519 4.120 -0.000 0.000 0.298 152 V C 0.021 176.145 176.094 0.049 0.000 1.031 152 V CA -0.595 61.654 62.300 -0.086 0.000 0.871 152 V CB 1.814 33.387 31.823 -0.415 0.000 0.988 152 V HN 0.968 nan 8.190 nan 0.000 0.432 153 E N 3.482 123.738 120.200 0.093 0.000 2.227 153 E HA 0.676 5.026 4.350 -0.000 0.000 0.282 153 E C -0.517 176.212 176.600 0.215 0.000 1.015 153 E CA -0.445 56.045 56.400 0.149 0.000 0.823 153 E CB 1.410 31.179 29.700 0.114 0.000 1.081 153 E HN 0.834 nan 8.360 nan 0.000 0.396 154 A N 3.778 126.692 122.820 0.156 0.000 2.355 154 A HA 0.604 4.924 4.320 -0.000 0.000 0.317 154 A C -1.263 176.350 177.584 0.047 0.000 1.094 154 A CA -0.654 51.384 52.037 0.000 0.000 0.764 154 A CB 1.704 20.643 19.000 -0.103 0.000 1.230 154 A HN 0.424 nan 8.150 nan 0.000 0.448 155 V N 1.812 121.689 119.914 -0.062 0.000 2.588 155 V HA 0.711 4.831 4.120 -0.000 0.000 0.304 155 V C 0.099 176.043 176.094 -0.251 0.000 1.042 155 V CA -0.160 62.065 62.300 -0.127 0.000 0.877 155 V CB 2.166 33.946 31.823 -0.072 0.000 0.996 155 V HN 1.145 nan 8.190 nan 0.000 0.425 156 T N 1.217 115.611 114.554 -0.265 0.000 2.856 156 T HA 0.728 5.078 4.350 -0.000 0.000 0.283 156 T C -1.221 173.268 174.700 -0.351 0.000 1.008 156 T CA -0.565 61.410 62.100 -0.207 0.000 0.997 156 T CB 1.304 70.156 68.868 -0.026 0.000 0.992 156 T HN 0.357 nan 8.240 nan 0.000 0.454 157 Y N 2.062 122.341 120.300 -0.034 0.000 2.388 157 Y HA 0.524 5.074 4.550 -0.000 0.000 0.328 157 Y C 1.046 176.945 175.900 -0.002 0.000 0.963 157 Y CA -0.728 57.363 58.100 -0.015 0.000 1.240 157 Y CB 1.514 39.962 38.460 -0.020 0.000 1.118 157 Y HN 1.008 nan 8.280 nan 0.000 0.484 158 T N -1.678 112.941 114.554 0.109 0.000 2.940 158 T HA 0.653 5.003 4.350 -0.000 0.000 0.288 158 T C 0.794 175.541 174.700 0.078 0.000 1.045 158 T CA -0.563 61.587 62.100 0.084 0.000 1.018 158 T CB 1.695 70.596 68.868 0.055 0.000 1.151 158 T HN 1.056 nan 8.240 nan 0.000 0.529 159 G N 0.229 109.069 108.800 0.067 0.000 2.176 159 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.252 159 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.252 159 G C 0.302 175.240 174.900 0.063 0.000 1.024 159 G CA 0.339 45.474 45.100 0.057 0.000 0.755 159 G HN 0.631 nan 8.290 nan 0.000 0.507 160 L N 0.611 121.879 121.223 0.074 0.000 2.004 160 L HA 0.574 4.914 4.340 -0.000 0.000 0.205 160 L C 2.599 179.505 176.870 0.061 0.000 1.089 160 L CA 2.252 57.136 54.840 0.073 0.000 0.756 160 L CB -1.440 40.672 42.059 0.088 0.000 0.900 160 L HN 0.639 nan 8.230 nan 0.000 0.440 161 A N 0.000 122.859 122.820 0.065 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A CA 0.000 52.070 52.037 0.055 0.000 0.836 161 A CB 0.000 19.036 19.000 0.061 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486