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 3eub_1_J DATA FIRST_RESID 4 DATA SEQUENCE DELVFFVNGK KVVEKNADPE TTLLAYLRRK LGLRGTKLGC GEGGCGACTV DATA SEQUENCE MLSKYDRLQD KIIHFSANAC LAPICTLHHV AVTTVEGIGS TKTRLHPVQE DATA SEQUENCE RIAKSHGSQC GFCTPGIVMS MYTLLRNQPE PTVEEIEDAF QGNLCRCTGY DATA SEQUENCE RPILQGFRTF AK 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.283 176.300 -0.028 0.000 2.045 4 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 4 D CB 0.000 40.759 40.800 -0.069 0.000 0.688 5 E N 0.583 120.773 120.200 -0.017 0.000 2.354 5 E HA 0.309 4.658 4.350 -0.001 0.000 0.269 5 E C -0.446 176.162 176.600 0.013 0.000 1.036 5 E CA -0.595 55.810 56.400 0.008 0.000 0.876 5 E CB 1.428 31.146 29.700 0.029 0.000 1.009 5 E HN 0.120 nan 8.360 nan 0.000 0.416 6 L N 3.613 124.871 121.223 0.057 0.000 2.282 6 L HA 0.309 4.649 4.340 -0.001 0.000 0.288 6 L C -1.225 175.751 176.870 0.177 0.000 1.033 6 L CA -0.556 54.378 54.840 0.157 0.000 0.807 6 L CB 1.468 43.601 42.059 0.124 0.000 1.209 6 L HN 0.234 nan 8.230 nan 0.000 0.423 7 V N 7.165 127.216 119.914 0.229 0.000 2.443 7 V HA 0.566 4.685 4.120 -0.001 0.000 0.293 7 V C -0.399 175.672 176.094 -0.039 0.000 1.021 7 V CA -0.398 61.868 62.300 -0.055 0.000 0.848 7 V CB 0.914 32.657 31.823 -0.134 0.000 0.998 7 V HN 0.724 nan 8.190 nan 0.000 0.424 8 F N 2.815 122.676 119.950 -0.149 0.000 2.726 8 F HA 0.914 5.441 4.527 -0.000 0.000 0.324 8 F C -1.665 174.117 175.800 -0.030 0.000 1.140 8 F CA -1.402 56.601 58.000 0.005 0.000 0.964 8 F CB 1.507 40.498 39.000 -0.014 0.000 1.399 8 F HN 0.224 nan 8.300 nan 0.000 0.491 9 F N 0.633 120.635 119.950 0.086 0.000 2.561 9 F HA 0.754 5.281 4.527 -0.000 0.000 0.321 9 F C -0.728 175.116 175.800 0.073 0.000 1.065 9 F CA -1.241 56.746 58.000 -0.020 0.000 0.934 9 F CB 2.375 41.389 39.000 0.023 0.000 1.215 9 F HN 0.353 nan 8.300 nan 0.000 0.471 10 V N 2.739 122.743 119.914 0.150 0.000 2.525 10 V HA 0.286 4.406 4.120 -0.001 0.000 0.299 10 V C -0.521 175.636 176.094 0.105 0.000 1.034 10 V CA -1.401 60.986 62.300 0.145 0.000 0.863 10 V CB 1.517 33.410 31.823 0.115 0.000 0.999 10 V HN 0.812 nan 8.190 nan 0.000 0.423 11 N N 4.020 122.773 118.700 0.089 0.000 2.707 11 N HA -0.236 4.503 4.740 -0.001 0.000 0.253 11 N C 1.242 176.798 175.510 0.077 0.000 0.998 11 N CA 1.548 54.627 53.050 0.050 0.000 0.751 11 N CB -0.869 37.627 38.487 0.015 0.000 0.920 11 N HN 1.584 nan 8.380 nan 0.000 0.539 12 G N -1.326 107.558 108.800 0.139 0.000 2.179 12 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.260 12 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.260 12 G C 0.075 175.155 174.900 0.300 0.000 0.977 12 G CA 0.817 46.027 45.100 0.183 0.000 0.641 12 G HN 0.564 nan 8.290 nan 0.000 0.533 13 K N 0.725 121.242 120.400 0.195 0.000 2.159 13 K HA 0.463 4.783 4.320 -0.001 0.000 0.266 13 K C 0.448 176.919 176.600 -0.215 0.000 0.975 13 K CA -0.721 55.597 56.287 0.053 0.000 0.865 13 K CB 0.789 33.277 32.500 -0.019 0.000 1.087 13 K HN 0.147 nan 8.250 nan 0.000 0.446 14 K N 2.324 122.423 120.400 -0.501 0.000 2.401 14 K HA 0.119 4.438 4.320 -0.001 0.000 0.278 14 K C -1.083 175.101 176.600 -0.693 0.000 1.018 14 K CA -0.199 55.407 56.287 -1.135 0.000 0.981 14 K CB 0.727 32.771 32.500 -0.759 0.000 0.933 14 K HN 0.232 nan 8.250 nan 0.000 0.477 15 V N 5.086 124.518 119.914 -0.802 0.000 2.443 15 V HA 0.210 4.330 4.120 -0.001 0.000 0.293 15 V C -0.851 174.947 176.094 -0.493 0.000 1.021 15 V CA -0.875 61.048 62.300 -0.628 0.000 0.848 15 V CB 1.864 33.113 31.823 -0.957 0.000 0.998 15 V HN 0.513 nan 8.190 nan 0.000 0.424 16 V N 3.890 123.643 119.914 -0.269 0.000 2.257 16 V HA 0.382 4.502 4.120 -0.001 0.000 0.269 16 V C -0.015 176.044 176.094 -0.058 0.000 1.040 16 V CA -0.686 61.526 62.300 -0.147 0.000 0.813 16 V CB 1.261 33.022 31.823 -0.104 0.000 1.065 16 V HN 0.866 nan 8.190 nan 0.000 0.457 17 E N 3.604 123.794 120.200 -0.016 0.000 2.052 17 E HA 0.265 4.615 4.350 -0.001 0.000 0.283 17 E C 0.787 177.417 176.600 0.049 0.000 1.071 17 E CA 0.069 56.507 56.400 0.064 0.000 0.851 17 E CB 1.066 30.829 29.700 0.104 0.000 1.066 17 E HN 0.520 nan 8.360 nan 0.000 0.396 18 K N 2.905 123.330 120.400 0.042 0.000 2.243 18 K HA 0.144 4.464 4.320 -0.001 0.000 0.201 18 K C 0.154 176.773 176.600 0.030 0.000 1.051 18 K CA 0.520 56.824 56.287 0.028 0.000 0.970 18 K CB 0.387 32.898 32.500 0.018 0.000 0.755 18 K HN 0.365 nan 8.250 nan 0.000 0.465 19 N N 0.990 119.718 118.700 0.046 0.000 2.541 19 N HA 0.151 4.890 4.740 -0.001 0.000 0.297 19 N C -1.055 174.490 175.510 0.059 0.000 1.503 19 N CA -0.102 52.974 53.050 0.044 0.000 0.919 19 N CB 1.297 39.808 38.487 0.040 0.000 1.305 19 N HN 0.026 nan 8.380 nan 0.000 0.501 20 A N 0.962 123.817 122.820 0.058 0.000 2.591 20 A HA -0.104 4.216 4.320 -0.001 0.000 0.244 20 A C 0.357 177.966 177.584 0.041 0.000 1.031 20 A CA 0.600 52.670 52.037 0.055 0.000 0.767 20 A CB 0.148 19.162 19.000 0.023 0.000 0.942 20 A HN 0.247 nan 8.150 nan 0.000 0.514 21 D N 3.422 123.855 120.400 0.054 0.000 2.249 21 D HA 0.337 4.976 4.640 -0.001 0.000 0.246 21 D C -1.671 174.643 176.300 0.023 0.000 1.114 21 D CA -1.836 52.188 54.000 0.039 0.000 0.854 21 D CB 1.456 42.286 40.800 0.050 0.000 1.132 21 D HN 0.178 nan 8.370 nan 0.000 0.461 22 P HA -0.069 nan 4.420 nan 0.000 0.221 22 P C 0.552 177.854 177.300 0.003 0.000 1.145 22 P CA 0.907 64.007 63.100 -0.001 0.000 0.795 22 P CB 0.359 32.057 31.700 -0.002 0.000 0.775 23 E N -1.450 118.758 120.200 0.014 0.000 2.481 23 E HA 0.016 4.366 4.350 -0.001 0.000 0.195 23 E C 0.031 176.648 176.600 0.027 0.000 1.047 23 E CA 0.278 56.689 56.400 0.018 0.000 0.867 23 E CB -0.254 29.458 29.700 0.020 0.000 0.858 23 E HN 0.202 nan 8.360 nan 0.000 0.513 24 T N 2.197 116.773 114.554 0.036 0.000 2.779 24 T HA 0.067 4.417 4.350 -0.001 0.000 0.296 24 T C 0.325 175.046 174.700 0.035 0.000 0.938 24 T CA -0.200 61.938 62.100 0.062 0.000 1.119 24 T CB 0.872 69.811 68.868 0.119 0.000 0.891 24 T HN 0.137 nan 8.240 nan 0.000 0.526 25 T N 1.932 116.513 114.554 0.046 0.000 2.913 25 T HA 0.221 4.570 4.350 -0.001 0.000 0.297 25 T C 1.434 176.163 174.700 0.049 0.000 1.029 25 T CA -0.961 61.157 62.100 0.030 0.000 1.104 25 T CB 0.692 69.581 68.868 0.036 0.000 0.964 25 T HN 0.298 nan 8.240 nan 0.000 0.532 26 L N 2.525 123.748 121.223 0.001 0.000 2.081 26 L HA -0.019 4.321 4.340 -0.001 0.000 0.212 26 L C 2.108 179.037 176.870 0.098 0.000 1.080 26 L CA 1.672 56.522 54.840 0.017 0.000 0.754 26 L CB -1.186 40.840 42.059 -0.054 0.000 0.893 26 L HN 0.813 nan 8.230 nan 0.000 0.433 27 L N -0.038 121.225 121.223 0.067 0.000 1.976 27 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 27 L C 2.581 179.502 176.870 0.085 0.000 1.071 27 L CA 2.272 57.151 54.840 0.066 0.000 0.746 27 L CB -1.342 40.745 42.059 0.047 0.000 0.890 27 L HN 0.277 nan 8.230 nan 0.000 0.432 28 A N -1.411 121.461 122.820 0.087 0.000 1.927 28 A HA -0.346 3.974 4.320 -0.001 0.000 0.220 28 A C 2.341 179.989 177.584 0.107 0.000 1.185 28 A CA 2.313 54.400 52.037 0.084 0.000 0.639 28 A CB -1.409 17.642 19.000 0.083 0.000 0.820 28 A HN 0.667 nan 8.150 nan 0.000 0.451 29 Y N 0.238 120.563 120.300 0.041 0.000 2.114 29 Y HA -0.164 4.386 4.550 -0.000 0.000 0.284 29 Y C 2.174 178.115 175.900 0.068 0.000 1.143 29 Y CA 1.971 60.112 58.100 0.068 0.000 1.135 29 Y CB -0.256 38.270 38.460 0.110 0.000 0.980 29 Y HN 0.237 nan 8.280 nan 0.000 0.499 30 L N -0.466 120.896 121.223 0.232 0.000 1.989 30 L HA -0.279 4.061 4.340 -0.001 0.000 0.211 30 L C 2.602 179.488 176.870 0.027 0.000 1.071 30 L CA 1.740 56.660 54.840 0.135 0.000 0.749 30 L CB -0.604 41.525 42.059 0.117 0.000 0.890 30 L HN 0.168 nan 8.230 nan 0.000 0.431 31 R N -0.421 120.093 120.500 0.024 0.000 2.066 31 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 31 R C 2.337 178.620 176.300 -0.027 0.000 1.131 31 R CA 1.305 57.406 56.100 0.002 0.000 0.955 31 R CB -0.105 30.205 30.300 0.017 0.000 0.851 31 R HN 0.330 nan 8.270 nan 0.000 0.432 32 R N -0.706 119.764 120.500 -0.050 0.000 2.279 32 R HA 0.127 4.467 4.340 -0.001 0.000 0.195 32 R C 1.997 178.214 176.300 -0.139 0.000 0.905 32 R CA 0.040 56.098 56.100 -0.069 0.000 1.044 32 R CB 0.414 30.691 30.300 -0.039 0.000 1.056 32 R HN -0.098 nan 8.270 nan 0.000 0.535 33 K N 0.617 120.857 120.400 -0.267 0.000 2.244 33 K HA 0.157 4.477 4.320 -0.001 0.000 0.200 33 K C 1.675 178.095 176.600 -0.299 0.000 1.052 33 K CA 0.743 56.798 56.287 -0.386 0.000 0.980 33 K CB 0.453 32.446 32.500 -0.845 0.000 0.838 33 K HN 0.129 nan 8.250 nan 0.000 0.481 34 L N -0.740 120.334 121.223 -0.249 0.000 2.408 34 L HA 0.157 4.497 4.340 -0.001 0.000 0.215 34 L C 0.838 177.664 176.870 -0.073 0.000 1.081 34 L CA 0.601 55.363 54.840 -0.130 0.000 0.840 34 L CB 0.138 42.171 42.059 -0.042 0.000 1.002 34 L HN 0.359 nan 8.230 nan 0.000 0.468 35 G N 1.551 110.312 108.800 -0.065 0.000 2.225 35 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.264 35 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.264 35 G C -0.036 174.850 174.900 -0.024 0.000 1.060 35 G CA -0.144 44.932 45.100 -0.040 0.000 0.833 35 G HN 0.230 nan 8.290 nan 0.000 0.498 36 L N -0.311 120.903 121.223 -0.015 0.000 2.287 36 L HA 0.467 4.807 4.340 -0.001 0.000 0.280 36 L C 1.496 178.360 176.870 -0.011 0.000 1.055 36 L CA -0.823 54.013 54.840 -0.008 0.000 0.863 36 L CB 1.040 43.102 42.059 0.005 0.000 1.245 36 L HN 0.100 nan 8.230 nan 0.000 0.432 37 R N 1.254 121.744 120.500 -0.015 0.000 2.320 37 R HA 0.070 4.409 4.340 -0.001 0.000 0.211 37 R C 1.977 178.251 176.300 -0.044 0.000 0.931 37 R CA 0.353 56.442 56.100 -0.018 0.000 1.071 37 R CB 0.185 30.482 30.300 -0.004 0.000 1.025 37 R HN 0.767 nan 8.270 nan 0.000 0.495 38 G N -0.037 108.734 108.800 -0.049 0.000 2.443 38 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.219 38 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.219 38 G C 0.393 175.227 174.900 -0.110 0.000 1.131 38 G CA 0.441 45.495 45.100 -0.077 0.000 0.775 38 G HN 0.215 nan 8.290 nan 0.000 0.547 39 T N 2.399 116.904 114.554 -0.081 0.000 2.814 39 T HA 0.407 4.757 4.350 -0.001 0.000 0.297 39 T C -0.150 174.478 174.700 -0.120 0.000 0.956 39 T CA -0.162 61.885 62.100 -0.087 0.000 1.123 39 T CB 1.420 70.267 68.868 -0.035 0.000 0.902 39 T HN -0.021 nan 8.240 nan 0.000 0.528 40 K N 2.477 122.758 120.400 -0.198 0.000 2.164 40 K HA 0.407 4.727 4.320 -0.001 0.000 0.258 40 K C -0.449 176.122 176.600 -0.048 0.000 0.951 40 K CA -1.143 54.989 56.287 -0.259 0.000 0.844 40 K CB 2.110 34.100 32.500 -0.850 0.000 1.099 40 K HN 0.403 nan 8.250 nan 0.000 0.435 41 L N 1.814 123.088 121.223 0.084 0.000 2.369 41 L HA 0.294 4.634 4.340 -0.001 0.000 0.279 41 L C 0.872 177.896 176.870 0.256 0.000 1.108 41 L CA 0.815 55.739 54.840 0.141 0.000 0.852 41 L CB 0.631 42.767 42.059 0.129 0.000 1.169 41 L HN 0.858 nan 8.230 nan 0.000 0.452 42 G N 2.496 111.412 108.800 0.194 0.000 2.728 42 G HA2 0.078 4.037 3.960 -0.001 0.000 0.203 42 G HA3 0.078 4.037 3.960 -0.001 0.000 0.203 42 G C 0.811 175.782 174.900 0.118 0.000 1.073 42 G CA 0.669 45.892 45.100 0.205 0.000 0.778 42 G HN 0.892 nan 8.290 nan 0.000 0.553 43 C N -3.687 115.669 119.300 0.093 0.000 4.353 43 C HA 0.542 5.002 4.460 -0.001 0.000 0.551 43 C C 1.910 176.934 174.990 0.056 0.000 1.201 43 C CA 0.719 59.778 59.018 0.068 0.000 2.548 43 C CB 0.188 27.966 27.740 0.064 0.000 3.594 43 C HN 1.536 nan 8.230 nan 0.000 0.452 44 G N 2.634 111.468 108.800 0.057 0.000 2.160 44 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.251 44 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.251 44 G C 0.056 174.980 174.900 0.039 0.000 1.008 44 G CA 1.163 46.291 45.100 0.046 0.000 0.724 44 G HN 1.211 nan 8.290 nan 0.000 0.514 45 E N -2.301 117.924 120.200 0.041 0.000 2.862 45 E HA 0.449 4.799 4.350 -0.001 0.000 0.204 45 E C 1.351 177.973 176.600 0.037 0.000 0.966 45 E CA 0.158 56.579 56.400 0.035 0.000 1.257 45 E CB 0.304 30.023 29.700 0.032 0.000 1.053 45 E HN 1.546 nan 8.360 nan 0.000 0.487 46 G N 0.438 109.263 108.800 0.042 0.000 2.148 46 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.254 46 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.254 46 G C 0.855 175.784 174.900 0.050 0.000 0.981 46 G CA 0.111 45.237 45.100 0.044 0.000 0.670 46 G HN 0.612 nan 8.290 nan 0.000 0.528 47 G N -0.771 108.061 108.800 0.053 0.000 2.833 47 G HA2 0.248 4.207 3.960 -0.001 0.000 0.210 47 G HA3 0.248 4.207 3.960 -0.001 0.000 0.210 47 G C 1.743 176.687 174.900 0.073 0.000 1.139 47 G CA 1.722 46.857 45.100 0.058 0.000 0.771 47 G HN 1.423 nan 8.290 nan 0.000 0.535 48 C N -2.143 117.206 119.300 0.081 0.000 2.700 48 C HA 0.566 5.026 4.460 -0.001 0.000 0.297 48 C C 2.240 177.295 174.990 0.109 0.000 1.293 48 C CA 0.591 59.669 59.018 0.100 0.000 1.756 48 C CB -0.124 27.679 27.740 0.106 0.000 2.210 48 C HN 1.050 nan 8.230 nan 0.000 0.553 49 G N 0.921 109.777 108.800 0.095 0.000 2.162 49 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.260 49 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.260 49 G C 1.109 176.056 174.900 0.077 0.000 0.976 49 G CA 0.616 45.773 45.100 0.095 0.000 0.655 49 G HN 1.463 nan 8.290 nan 0.000 0.533 50 A N -0.361 122.500 122.820 0.068 0.000 2.172 50 A HA 0.236 4.556 4.320 -0.001 0.000 0.216 50 A C 2.316 179.887 177.584 -0.022 0.000 1.154 50 A CA 2.260 54.311 52.037 0.024 0.000 0.701 50 A CB -0.704 18.327 19.000 0.052 0.000 0.789 50 A HN 1.834 nan 8.150 nan 0.000 0.465 51 C N -2.197 117.110 119.300 0.011 0.000 2.881 51 C HA 0.364 4.824 4.460 -0.001 0.000 0.290 51 C C 0.636 175.631 174.990 0.008 0.000 1.362 51 C CA -0.396 58.622 59.018 0.001 0.000 1.757 51 C CB -1.866 25.886 27.740 0.020 0.000 2.265 51 C HN 0.287 nan 8.230 nan 0.000 0.600 52 T N 3.209 117.774 114.554 0.018 0.000 2.792 52 T HA 0.372 4.721 4.350 -0.001 0.000 0.286 52 T C 0.491 175.192 174.700 0.000 0.000 0.970 52 T CA 0.718 62.832 62.100 0.023 0.000 1.187 52 T CB 0.278 69.176 68.868 0.050 0.000 0.915 52 T HN 0.847 nan 8.240 nan 0.000 0.529 53 V N 1.576 121.484 119.914 -0.009 0.000 3.166 53 V HA 0.730 4.849 4.120 -0.001 0.000 0.317 53 V C -0.229 175.834 176.094 -0.051 0.000 1.136 53 V CA -1.500 60.782 62.300 -0.031 0.000 1.035 53 V CB 2.174 33.979 31.823 -0.029 0.000 1.110 53 V HN 0.827 nan 8.190 nan 0.000 0.450 54 M N 1.985 121.546 119.600 -0.064 0.000 2.404 54 M HA 0.637 5.117 4.480 -0.001 0.000 0.338 54 M C -1.703 174.489 176.300 -0.181 0.000 1.150 54 M CA -0.667 54.570 55.300 -0.105 0.000 1.016 54 M CB 1.490 34.086 32.600 -0.007 0.000 1.672 54 M HN 0.723 nan 8.290 nan 0.000 0.448 55 L N 2.701 123.680 121.223 -0.408 0.000 2.346 55 L HA 0.574 4.914 4.340 -0.001 0.000 0.274 55 L C -0.619 176.011 176.870 -0.401 0.000 1.007 55 L CA -0.642 53.918 54.840 -0.467 0.000 0.818 55 L CB 2.285 43.895 42.059 -0.749 0.000 1.284 55 L HN 0.653 nan 8.230 nan 0.000 0.424 56 S N 2.064 117.698 115.700 -0.110 0.000 2.561 56 S HA 0.526 4.996 4.470 -0.001 0.000 0.303 56 S C -0.954 173.682 174.600 0.061 0.000 1.110 56 S CA -0.843 57.384 58.200 0.046 0.000 1.034 56 S CB 1.614 64.932 63.200 0.196 0.000 1.010 56 S HN 0.588 nan 8.310 nan 0.000 0.482 57 K N 1.490 121.948 120.400 0.097 0.000 2.375 57 K HA 0.435 4.755 4.320 -0.001 0.000 0.249 57 K C -1.346 175.297 176.600 0.071 0.000 0.942 57 K CA -0.900 55.457 56.287 0.116 0.000 0.806 57 K CB 1.310 33.906 32.500 0.161 0.000 1.227 57 K HN 0.516 nan 8.250 nan 0.000 0.430 58 Y N 2.061 122.352 120.300 -0.016 0.000 2.569 58 Y HA 0.063 4.612 4.550 -0.001 0.000 0.332 58 Y C -0.668 175.221 175.900 -0.019 0.000 1.120 58 Y CA 0.164 58.242 58.100 -0.037 0.000 1.416 58 Y CB 0.690 39.119 38.460 -0.052 0.000 1.210 58 Y HN 0.804 nan 8.280 nan 0.000 0.528 59 D N 5.771 125.757 120.400 -0.690 0.000 2.412 59 D HA 0.186 4.826 4.640 -0.001 0.000 0.224 59 D C -0.139 175.744 176.300 -0.695 0.000 1.093 59 D CA -0.478 53.221 54.000 -0.502 0.000 0.850 59 D CB 0.553 41.181 40.800 -0.286 0.000 1.046 59 D HN 0.493 nan 8.370 nan 0.000 0.507 60 R N 4.133 124.402 120.500 -0.385 0.000 5.015 60 R HA 0.082 4.422 4.340 -0.001 0.000 0.181 60 R C -0.181 176.055 176.300 -0.106 0.000 2.160 60 R CA 0.238 56.255 56.100 -0.137 0.000 1.752 60 R CB -0.468 29.870 30.300 0.063 0.000 1.324 60 R HN 0.606 nan 8.270 nan 0.000 0.820 61 L N -1.396 119.726 121.223 -0.168 0.000 1.316 61 L HA -0.047 4.293 4.340 -0.001 0.000 0.075 61 L C 0.703 177.505 176.870 -0.113 0.000 1.511 61 L CA 0.477 55.252 54.840 -0.109 0.000 1.115 61 L CB -0.173 41.825 42.059 -0.102 0.000 2.255 61 L HN -0.066 nan 8.230 nan 0.000 0.443 62 Q N 1.395 121.104 119.800 -0.152 0.000 2.541 62 Q HA -0.063 4.277 4.340 -0.001 0.000 0.215 62 Q C 0.993 176.915 176.000 -0.131 0.000 0.977 62 Q CA 1.257 56.980 55.803 -0.132 0.000 0.934 62 Q CB -0.515 28.138 28.738 -0.142 0.000 0.988 62 Q HN 0.764 nan 8.270 nan 0.000 0.521 63 D N 0.102 120.405 120.400 -0.163 0.000 3.877 63 D HA -0.259 4.380 4.640 -0.001 0.000 0.210 63 D C -0.250 175.921 176.300 -0.216 0.000 1.449 63 D CA 2.002 55.932 54.000 -0.116 0.000 2.322 63 D CB -0.824 39.972 40.800 -0.007 0.000 1.269 63 D HN 0.322 nan 8.370 nan 0.000 0.404 64 K N 0.889 121.191 120.400 -0.163 0.000 2.286 64 K HA 0.303 4.622 4.320 -0.001 0.000 0.256 64 K C 0.612 177.085 176.600 -0.213 0.000 0.999 64 K CA -0.036 56.178 56.287 -0.122 0.000 0.908 64 K CB 0.465 32.910 32.500 -0.092 0.000 0.981 64 K HN 0.242 nan 8.250 nan 0.000 0.500 65 I N 4.124 124.637 120.570 -0.094 0.000 2.556 65 I HA 0.055 4.225 4.170 -0.001 0.000 0.284 65 I C 0.473 176.402 176.117 -0.313 0.000 1.114 65 I CA -0.097 61.120 61.300 -0.139 0.000 1.418 65 I CB 0.024 37.982 38.000 -0.070 0.000 1.394 65 I HN 0.465 nan 8.210 nan 0.000 0.552 66 I N 3.920 124.324 120.570 -0.277 0.000 2.525 66 I HA 0.476 4.646 4.170 -0.001 0.000 0.301 66 I C -0.627 175.323 176.117 -0.278 0.000 0.992 66 I CA -0.600 60.549 61.300 -0.252 0.000 1.162 66 I CB 1.728 39.700 38.000 -0.047 0.000 1.332 66 I HN 0.401 nan 8.210 nan 0.000 0.458 67 H N 6.072 125.194 119.070 0.086 0.000 2.589 67 H HA 0.533 5.089 4.556 -0.000 0.000 0.335 67 H C -1.152 174.232 175.328 0.094 0.000 1.019 67 H CA -0.546 55.508 56.048 0.011 0.000 1.213 67 H CB 1.450 31.183 29.762 -0.048 0.000 1.472 67 H HN 0.713 nan 8.280 nan 0.000 0.508 68 F N -0.027 119.966 119.950 0.072 0.000 2.603 68 F HA 0.624 5.151 4.527 -0.000 0.000 0.317 68 F C 0.049 175.864 175.800 0.024 0.000 1.066 68 F CA -1.286 56.726 58.000 0.021 0.000 0.941 68 F CB 1.180 40.176 39.000 -0.007 0.000 1.291 68 F HN 0.344 nan 8.300 nan 0.000 0.472 69 S N 1.389 117.161 115.700 0.120 0.000 2.652 69 S HA 0.916 5.386 4.470 -0.001 0.000 0.270 69 S C -0.546 174.137 174.600 0.139 0.000 1.243 69 S CA 0.018 58.241 58.200 0.039 0.000 0.999 69 S CB 1.324 64.543 63.200 0.032 0.000 0.973 69 S HN 1.727 nan 8.310 nan 0.000 0.544 70 A N 1.443 124.303 122.820 0.065 0.000 2.589 70 A HA 0.620 4.939 4.320 -0.001 0.000 0.296 70 A C -1.224 176.394 177.584 0.057 0.000 1.062 70 A CA -1.004 51.094 52.037 0.101 0.000 0.686 70 A CB 0.998 20.052 19.000 0.090 0.000 1.282 70 A HN 0.765 nan 8.150 nan 0.000 0.404 71 N N 1.233 119.970 118.700 0.061 0.000 2.422 71 N HA 0.406 5.146 4.740 -0.001 0.000 0.264 71 N C 0.988 176.517 175.510 0.033 0.000 1.063 71 N CA 0.555 53.631 53.050 0.045 0.000 0.959 71 N CB 1.793 40.308 38.487 0.047 0.000 1.087 71 N HN 0.768 nan 8.380 nan 0.000 0.483 72 A N 1.618 124.453 122.820 0.024 0.000 2.067 72 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 72 A C 2.171 179.769 177.584 0.023 0.000 1.156 72 A CA 0.627 52.674 52.037 0.017 0.000 0.683 72 A CB -0.504 18.505 19.000 0.015 0.000 0.808 72 A HN 0.867 nan 8.150 nan 0.000 0.455 73 C N -1.839 117.479 119.300 0.031 0.000 2.430 73 C HA 0.213 4.672 4.460 -0.001 0.000 0.288 73 C C 1.824 176.832 174.990 0.029 0.000 1.448 73 C CA 0.741 59.780 59.018 0.035 0.000 1.784 73 C CB -1.463 26.302 27.740 0.042 0.000 1.776 73 C HN 0.464 nan 8.230 nan 0.000 0.547 74 L N 0.089 121.327 121.223 0.025 0.000 2.878 74 L HA 0.361 4.701 4.340 -0.001 0.000 0.253 74 L C 1.450 178.327 176.870 0.012 0.000 1.135 74 L CA 0.228 55.080 54.840 0.021 0.000 0.943 74 L CB -0.123 41.951 42.059 0.025 0.000 1.307 74 L HN 0.240 nan 8.230 nan 0.000 0.545 75 A N 1.823 124.647 122.820 0.006 0.000 2.350 75 A HA 0.482 4.802 4.320 -0.001 0.000 0.293 75 A C -2.388 175.172 177.584 -0.040 0.000 1.231 75 A CA -1.164 50.865 52.037 -0.013 0.000 0.883 75 A CB -0.390 18.599 19.000 -0.019 0.000 1.133 75 A HN -0.101 nan 8.150 nan 0.000 0.533 76 P HA 0.075 nan 4.420 nan 0.000 0.271 76 P C 1.289 178.512 177.300 -0.129 0.000 1.220 76 P CA -0.274 62.790 63.100 -0.060 0.000 0.768 76 P CB 0.427 32.103 31.700 -0.040 0.000 0.848 77 I N 0.445 120.903 120.570 -0.186 0.000 2.236 77 I HA -0.315 3.855 4.170 -0.001 0.000 0.249 77 I C 1.293 177.239 176.117 -0.284 0.000 1.102 77 I CA 1.674 62.752 61.300 -0.370 0.000 1.365 77 I CB -1.240 36.505 38.000 -0.425 0.000 1.051 77 I HN 0.184 nan 8.210 nan 0.000 0.420 78 C N 1.985 121.197 119.300 -0.147 0.000 2.409 78 C HA -0.103 4.356 4.460 -0.001 0.000 0.288 78 C C 2.809 177.763 174.990 -0.060 0.000 1.395 78 C CA 1.671 60.639 59.018 -0.084 0.000 1.792 78 C CB -1.849 25.860 27.740 -0.052 0.000 1.847 78 C HN 0.744 nan 8.230 nan 0.000 0.534 79 T N -2.353 112.158 114.554 -0.071 0.000 3.129 79 T HA 0.207 4.556 4.350 -0.001 0.000 0.251 79 T C 0.947 175.634 174.700 -0.022 0.000 1.117 79 T CA 0.524 62.607 62.100 -0.028 0.000 1.034 79 T CB -0.254 68.605 68.868 -0.015 0.000 0.968 79 T HN 0.494 nan 8.240 nan 0.000 0.526 80 L N 0.436 121.601 121.223 -0.096 0.000 2.769 80 L HA 0.359 4.699 4.340 -0.001 0.000 0.240 80 L C 0.587 177.459 176.870 0.003 0.000 1.163 80 L CA -0.637 54.123 54.840 -0.133 0.000 0.962 80 L CB -0.509 41.268 42.059 -0.469 0.000 1.258 80 L HN 0.289 nan 8.230 nan 0.000 0.513 81 H N 1.121 120.173 119.070 -0.030 0.000 3.107 81 H HA -0.052 4.503 4.556 -0.001 0.000 0.301 81 H C 0.503 175.883 175.328 0.087 0.000 0.981 81 H CA 0.795 56.830 56.048 -0.022 0.000 1.443 81 H CB 0.013 29.732 29.762 -0.071 0.000 1.479 81 H HN 0.137 nan 8.280 nan 0.000 0.564 82 H N 0.987 119.955 119.070 -0.170 0.000 3.022 82 H HA -0.173 4.383 4.556 -0.001 0.000 0.258 82 H C -0.588 174.789 175.328 0.082 0.000 1.212 82 H CA 0.828 56.840 56.048 -0.061 0.000 1.126 82 H CB -1.911 27.789 29.762 -0.103 0.000 1.267 82 H HN 0.245 nan 8.280 nan 0.000 0.345 83 V N -0.221 119.828 119.914 0.225 0.000 2.713 83 V HA 0.774 4.894 4.120 -0.001 0.000 0.307 83 V C 0.680 176.921 176.094 0.244 0.000 1.052 83 V CA -0.213 62.194 62.300 0.180 0.000 0.967 83 V CB 2.088 33.973 31.823 0.102 0.000 1.019 83 V HN 0.472 nan 8.190 nan 0.000 0.459 84 A N 3.385 126.304 122.820 0.164 0.000 2.304 84 A HA 0.782 5.101 4.320 -0.001 0.000 0.314 84 A C -0.748 176.911 177.584 0.126 0.000 1.187 84 A CA -0.480 51.673 52.037 0.192 0.000 0.810 84 A CB 1.141 20.196 19.000 0.091 0.000 1.183 84 A HN 0.623 nan 8.150 nan 0.000 0.487 85 V N 2.185 122.206 119.914 0.178 0.000 2.539 85 V HA 0.596 4.715 4.120 -0.001 0.000 0.292 85 V C 0.218 176.352 176.094 0.067 0.000 1.045 85 V CA -0.257 62.101 62.300 0.098 0.000 0.945 85 V CB 1.590 33.505 31.823 0.153 0.000 0.993 85 V HN 0.902 nan 8.190 nan 0.000 0.464 86 T N 2.647 117.204 114.554 0.005 0.000 2.812 86 T HA 0.580 4.930 4.350 -0.001 0.000 0.282 86 T C 0.112 174.772 174.700 -0.066 0.000 0.990 86 T CA -0.563 61.517 62.100 -0.034 0.000 0.960 86 T CB 1.573 70.404 68.868 -0.062 0.000 0.948 86 T HN 0.936 nan 8.240 nan 0.000 0.438 87 T N -0.999 113.513 114.554 -0.071 0.000 2.889 87 T HA 0.476 4.826 4.350 -0.001 0.000 0.278 87 T C 1.479 176.098 174.700 -0.136 0.000 0.995 87 T CA -0.629 61.423 62.100 -0.079 0.000 0.966 87 T CB 1.023 69.869 68.868 -0.037 0.000 1.237 87 T HN 0.186 nan 8.240 nan 0.000 0.591 88 V N 1.491 121.337 119.914 -0.114 0.000 2.407 88 V HA -0.124 3.995 4.120 -0.001 0.000 0.248 88 V C 2.657 178.681 176.094 -0.116 0.000 1.055 88 V CA 2.472 64.695 62.300 -0.128 0.000 1.049 88 V CB -1.011 30.760 31.823 -0.086 0.000 0.662 88 V HN 0.961 nan 8.190 nan 0.000 0.455 89 E N -0.018 120.133 120.200 -0.081 0.000 2.418 89 E HA -0.046 4.304 4.350 -0.001 0.000 0.197 89 E C 1.980 178.539 176.600 -0.068 0.000 1.026 89 E CA 1.113 57.477 56.400 -0.061 0.000 0.862 89 E CB -0.554 29.123 29.700 -0.037 0.000 0.799 89 E HN 0.606 nan 8.360 nan 0.000 0.518 90 G N 2.055 110.795 108.800 -0.099 0.000 2.813 90 G HA2 0.051 4.011 3.960 -0.001 0.000 0.209 90 G HA3 0.051 4.011 3.960 -0.001 0.000 0.209 90 G C 1.569 176.374 174.900 -0.158 0.000 1.150 90 G CA 0.558 45.594 45.100 -0.107 0.000 0.785 90 G HN 0.453 nan 8.290 nan 0.000 0.535 91 I N -4.079 116.361 120.570 -0.217 0.000 4.288 91 I HA 0.623 4.793 4.170 -0.001 0.000 0.331 91 I C 0.712 176.799 176.117 -0.051 0.000 1.322 91 I CA 0.094 61.240 61.300 -0.257 0.000 1.149 91 I CB 1.030 38.616 38.000 -0.689 0.000 1.112 91 I HN 0.054 nan 8.210 nan 0.000 0.403 92 G N 0.375 109.154 108.800 -0.034 0.000 2.322 92 G HA2 0.474 4.434 3.960 -0.001 0.000 0.295 92 G HA3 0.474 4.434 3.960 -0.001 0.000 0.295 92 G C -1.540 173.363 174.900 0.006 0.000 1.369 92 G CA 0.085 45.200 45.100 0.025 0.000 0.821 92 G HN 0.431 nan 8.290 nan 0.000 0.536 93 S N -1.886 113.825 115.700 0.019 0.000 2.675 93 S HA 0.465 4.935 4.470 -0.001 0.000 0.297 93 S C 0.977 175.587 174.600 0.016 0.000 1.035 93 S CA 1.177 59.383 58.200 0.011 0.000 0.852 93 S CB 0.772 63.974 63.200 0.002 0.000 1.051 93 S HN 2.239 nan 8.310 nan 0.000 0.451 94 T N 1.513 116.076 114.554 0.015 0.000 3.077 94 T HA 0.055 4.405 4.350 -0.001 0.000 0.269 94 T C 1.206 175.913 174.700 0.012 0.000 1.146 94 T CA 1.128 63.237 62.100 0.015 0.000 1.091 94 T CB -0.392 68.484 68.868 0.014 0.000 0.892 94 T HN 0.631 nan 8.240 nan 0.000 0.533 95 K N 0.623 121.028 120.400 0.009 0.000 2.262 95 K HA 0.071 4.391 4.320 -0.001 0.000 0.200 95 K C 2.271 178.876 176.600 0.008 0.000 1.049 95 K CA 1.309 57.600 56.287 0.007 0.000 0.979 95 K CB 0.287 32.790 32.500 0.005 0.000 0.773 95 K HN 0.664 nan 8.250 nan 0.000 0.474 96 T N -2.464 112.096 114.554 0.010 0.000 3.463 96 T HA 0.308 4.658 4.350 -0.001 0.000 0.203 96 T C 0.157 174.865 174.700 0.015 0.000 0.955 96 T CA -0.584 61.523 62.100 0.011 0.000 1.230 96 T CB 0.316 69.191 68.868 0.011 0.000 1.392 96 T HN -0.156 nan 8.240 nan 0.000 0.361 97 R N 0.149 120.661 120.500 0.020 0.000 2.535 97 R HA 0.575 4.914 4.340 -0.001 0.000 0.274 97 R C -1.415 174.908 176.300 0.039 0.000 1.090 97 R CA -0.561 55.554 56.100 0.025 0.000 0.930 97 R CB 2.085 32.398 30.300 0.021 0.000 1.223 97 R HN 0.330 nan 8.270 nan 0.000 0.441 98 L N 3.430 124.681 121.223 0.045 0.000 2.453 98 L HA 0.154 4.494 4.340 -0.001 0.000 0.272 98 L C 0.830 177.762 176.870 0.102 0.000 1.182 98 L CA -0.171 54.713 54.840 0.074 0.000 0.858 98 L CB 0.224 42.326 42.059 0.072 0.000 1.120 98 L HN 0.509 nan 8.230 nan 0.000 0.474 99 H N 5.616 124.709 119.070 0.039 0.000 2.871 99 H HA 0.034 4.589 4.556 -0.001 0.000 0.355 99 H C -1.838 173.561 175.328 0.119 0.000 1.092 99 H CA -1.281 54.808 56.048 0.068 0.000 1.420 99 H CB 1.598 31.387 29.762 0.045 0.000 1.400 99 H HN 0.358 nan 8.280 nan 0.000 0.604 100 P HA -0.195 nan 4.420 nan 0.000 0.216 100 P C 1.810 179.396 177.300 0.477 0.000 1.150 100 P CA 1.038 64.240 63.100 0.170 0.000 0.843 100 P CB 0.204 31.990 31.700 0.143 0.000 0.787 101 V N -0.401 119.923 119.914 0.684 0.000 2.324 101 V HA -0.315 3.804 4.120 -0.001 0.000 0.250 101 V C 2.505 178.878 176.094 0.465 0.000 1.060 101 V CA 1.997 64.603 62.300 0.510 0.000 1.042 101 V CB -1.324 30.620 31.823 0.200 0.000 0.650 101 V HN 0.195 nan 8.190 nan 0.000 0.450 102 Q N -0.436 119.570 119.800 0.343 0.000 2.046 102 Q HA -0.229 4.111 4.340 -0.001 0.000 0.200 102 Q C 2.416 178.530 176.000 0.190 0.000 0.975 102 Q CA 1.834 57.770 55.803 0.223 0.000 0.836 102 Q CB -0.237 28.588 28.738 0.146 0.000 0.896 102 Q HN 0.737 nan 8.270 nan 0.000 0.428 103 E N 0.390 120.701 120.200 0.185 0.000 2.077 103 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 103 E C 1.991 178.655 176.600 0.108 0.000 0.989 103 E CA 0.667 57.137 56.400 0.117 0.000 0.800 103 E CB 0.207 29.962 29.700 0.092 0.000 0.746 103 E HN 0.054 nan 8.360 nan 0.000 0.452 104 R N 0.798 121.418 120.500 0.200 0.000 2.080 104 R HA -0.106 4.234 4.340 -0.001 0.000 0.236 104 R C 2.418 178.750 176.300 0.053 0.000 1.137 104 R CA 1.161 57.368 56.100 0.178 0.000 0.943 104 R CB -1.137 29.410 30.300 0.410 0.000 0.846 104 R HN 0.384 nan 8.270 nan 0.000 0.431 105 I N 0.330 120.954 120.570 0.090 0.000 2.286 105 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 105 I C 1.904 177.966 176.117 -0.092 0.000 1.115 105 I CA 1.389 62.619 61.300 -0.117 0.000 1.392 105 I CB -0.146 37.822 38.000 -0.052 0.000 1.065 105 I HN 0.160 nan 8.210 nan 0.000 0.418 106 A N 0.438 123.242 122.820 -0.027 0.000 1.845 106 A HA -0.245 4.075 4.320 -0.001 0.000 0.215 106 A C 2.290 179.797 177.584 -0.128 0.000 1.195 106 A CA 1.775 53.785 52.037 -0.045 0.000 0.616 106 A CB -0.544 18.454 19.000 -0.003 0.000 0.832 106 A HN 0.362 nan 8.150 nan 0.000 0.443 107 K N 0.203 120.519 120.400 -0.138 0.000 2.439 107 K HA 0.030 4.349 4.320 -0.001 0.000 0.197 107 K C 1.423 177.760 176.600 -0.438 0.000 1.041 107 K CA 0.995 57.146 56.287 -0.226 0.000 0.970 107 K CB 0.028 32.455 32.500 -0.122 0.000 0.773 107 K HN 0.429 nan 8.250 nan 0.000 0.479 108 S N -0.037 115.446 115.700 -0.362 0.000 2.575 108 S HA 0.027 4.497 4.470 -0.001 0.000 0.215 108 S C -0.403 173.988 174.600 -0.348 0.000 0.966 108 S CA -0.199 57.787 58.200 -0.356 0.000 0.911 108 S CB -0.040 63.034 63.200 -0.210 0.000 0.780 108 S HN 0.322 nan 8.310 nan 0.000 0.514 109 H N -0.911 118.123 119.070 -0.060 0.000 2.903 109 H HA -0.143 4.413 4.556 -0.001 0.000 0.285 109 H C 1.209 176.485 175.328 -0.087 0.000 1.231 109 H CA 0.651 56.663 56.048 -0.060 0.000 1.135 109 H CB -1.863 27.870 29.762 -0.048 0.000 1.328 109 H HN 0.519 nan 8.280 nan 0.000 0.388 110 G N -0.377 108.370 108.800 -0.087 0.000 2.813 110 G HA2 0.112 4.071 3.960 -0.001 0.000 0.209 110 G HA3 0.112 4.071 3.960 -0.001 0.000 0.209 110 G C 0.603 175.443 174.900 -0.100 0.000 1.150 110 G CA 0.792 45.809 45.100 -0.138 0.000 0.785 110 G HN 0.386 nan 8.290 nan 0.000 0.535 111 S N -1.077 114.592 115.700 -0.051 0.000 2.502 111 S HA 0.568 5.037 4.470 -0.001 0.000 0.304 111 S C 0.293 174.891 174.600 -0.003 0.000 1.097 111 S CA -0.629 57.556 58.200 -0.025 0.000 1.045 111 S CB 2.053 65.247 63.200 -0.010 0.000 1.019 111 S HN 0.314 nan 8.310 nan 0.000 0.481 112 Q N 1.519 121.315 119.800 -0.007 0.000 2.341 112 Q HA 0.106 4.446 4.340 -0.001 0.000 0.173 112 Q C 2.197 178.203 176.000 0.010 0.000 0.659 112 Q CA 0.738 56.540 55.803 -0.002 0.000 0.776 112 Q CB -0.380 28.344 28.738 -0.022 0.000 1.108 112 Q HN 0.951 nan 8.270 nan 0.000 0.538 113 C N -0.589 118.718 119.300 0.012 0.000 2.467 113 C HA 0.376 4.836 4.460 -0.001 0.000 0.279 113 C C 1.725 176.759 174.990 0.072 0.000 1.347 113 C CA 0.715 59.753 59.018 0.034 0.000 1.748 113 C CB -0.772 26.983 27.740 0.025 0.000 1.977 113 C HN 0.871 nan 8.230 nan 0.000 0.501 114 G N -0.704 108.140 108.800 0.073 0.000 2.175 114 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.244 114 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.244 114 G C 0.404 175.375 174.900 0.117 0.000 0.982 114 G CA 0.447 45.592 45.100 0.075 0.000 0.641 114 G HN 0.539 nan 8.290 nan 0.000 0.527 115 F N 1.338 121.287 119.950 -0.003 0.000 2.293 115 F HA 0.000 4.527 4.527 -0.001 0.000 0.300 115 F C 2.783 178.592 175.800 0.014 0.000 1.086 115 F CA 2.292 60.296 58.000 0.006 0.000 1.375 115 F CB -0.127 38.876 39.000 0.004 0.000 1.045 115 F HN 0.604 nan 8.300 nan 0.000 0.516 116 C N -2.024 117.346 119.300 0.118 0.000 2.673 116 C HA 0.135 4.594 4.460 -0.001 0.000 0.264 116 C C 2.414 177.422 174.990 0.029 0.000 1.304 116 C CA 0.560 59.616 59.018 0.063 0.000 1.727 116 C CB -1.476 26.312 27.740 0.081 0.000 1.932 116 C HN 0.345 nan 8.230 nan 0.000 0.563 117 T N 3.019 117.583 114.554 0.017 0.000 2.652 117 T HA -0.087 4.263 4.350 -0.001 0.000 0.267 117 T C -0.321 174.397 174.700 0.030 0.000 1.039 117 T CA 2.438 64.554 62.100 0.026 0.000 1.153 117 T CB -1.557 67.323 68.868 0.020 0.000 0.863 117 T HN 0.413 nan 8.240 nan 0.000 0.428 118 P HA -0.089 nan 4.420 nan 0.000 0.217 118 P C 1.666 178.966 177.300 0.000 0.000 1.151 118 P CA 1.363 64.443 63.100 -0.032 0.000 0.849 118 P CB -0.463 31.179 31.700 -0.098 0.000 0.787 119 G N -1.406 107.403 108.800 0.015 0.000 2.453 119 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.215 119 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.215 119 G C 1.470 176.453 174.900 0.138 0.000 1.147 119 G CA 0.188 45.322 45.100 0.055 0.000 0.802 119 G HN 0.225 nan 8.290 nan 0.000 0.535 120 I N 0.331 121.003 120.570 0.170 0.000 2.233 120 I HA -0.093 4.077 4.170 -0.001 0.000 0.243 120 I C 2.745 179.074 176.117 0.354 0.000 1.093 120 I CA 0.269 61.750 61.300 0.301 0.000 1.380 120 I CB -0.162 37.937 38.000 0.164 0.000 1.067 120 I HN -0.021 nan 8.210 nan 0.000 0.413 121 V N 0.655 120.718 119.914 0.248 0.000 2.277 121 V HA -0.371 3.749 4.120 -0.001 0.000 0.253 121 V C 2.550 178.703 176.094 0.098 0.000 1.067 121 V CA 1.849 64.261 62.300 0.187 0.000 1.047 121 V CB -0.526 31.359 31.823 0.103 0.000 0.649 121 V HN 0.386 nan 8.190 nan 0.000 0.447 122 M N -0.851 118.794 119.600 0.075 0.000 2.156 122 M HA -0.078 4.402 4.480 -0.001 0.000 0.264 122 M C 2.437 178.778 176.300 0.069 0.000 1.067 122 M CA 1.549 56.877 55.300 0.045 0.000 1.131 122 M CB -1.510 31.096 32.600 0.008 0.000 1.368 122 M HN 0.334 nan 8.290 nan 0.000 0.416 123 S N 0.520 116.285 115.700 0.109 0.000 2.370 123 S HA -0.159 4.311 4.470 -0.001 0.000 0.226 123 S C 1.856 176.392 174.600 -0.108 0.000 1.033 123 S CA 1.526 59.752 58.200 0.044 0.000 1.011 123 S CB -0.242 63.059 63.200 0.168 0.000 0.852 123 S HN 0.426 nan 8.310 nan 0.000 0.457 124 M N 0.237 119.822 119.600 -0.026 0.000 2.200 124 M HA 0.006 4.486 4.480 -0.001 0.000 0.265 124 M C 1.709 177.830 176.300 -0.298 0.000 1.066 124 M CA 1.359 56.494 55.300 -0.274 0.000 1.127 124 M CB -0.654 31.654 32.600 -0.486 0.000 1.379 124 M HN 0.392 nan 8.290 nan 0.000 0.420 125 Y N 0.305 120.427 120.300 -0.297 0.000 2.224 125 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 125 Y C 1.904 177.643 175.900 -0.268 0.000 1.146 125 Y CA 2.353 60.252 58.100 -0.336 0.000 1.182 125 Y CB -0.751 37.499 38.460 -0.350 0.000 0.983 125 Y HN 0.285 nan 8.280 nan 0.000 0.524 126 T N 1.307 115.745 114.554 -0.194 0.000 2.708 126 T HA -0.204 4.145 4.350 -0.001 0.000 0.266 126 T C 1.795 176.337 174.700 -0.264 0.000 1.037 126 T CA 1.473 63.445 62.100 -0.214 0.000 1.146 126 T CB -0.734 68.088 68.868 -0.077 0.000 0.865 126 T HN 0.347 nan 8.240 nan 0.000 0.435 127 L N 1.252 122.316 121.223 -0.265 0.000 2.013 127 L HA -0.055 4.285 4.340 -0.001 0.000 0.212 127 L C 2.166 178.879 176.870 -0.262 0.000 1.073 127 L CA 1.706 56.396 54.840 -0.249 0.000 0.753 127 L CB -0.823 41.060 42.059 -0.292 0.000 0.890 127 L HN 0.261 nan 8.230 nan 0.000 0.432 128 L N -1.057 119.951 121.223 -0.358 0.000 2.131 128 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 128 L C 2.639 179.309 176.870 -0.333 0.000 1.092 128 L CA 0.629 55.257 54.840 -0.353 0.000 0.759 128 L CB -0.604 41.188 42.059 -0.445 0.000 0.903 128 L HN 0.262 nan 8.230 nan 0.000 0.435 129 R N 0.036 120.272 120.500 -0.441 0.000 2.148 129 R HA -0.041 4.299 4.340 -0.001 0.000 0.227 129 R C 1.699 177.920 176.300 -0.132 0.000 1.103 129 R CA 0.833 56.715 56.100 -0.364 0.000 0.983 129 R CB -0.590 29.404 30.300 -0.510 0.000 0.874 129 R HN 0.442 nan 8.270 nan 0.000 0.451 130 N N -0.214 118.419 118.700 -0.112 0.000 2.388 130 N HA -0.039 4.701 4.740 -0.001 0.000 0.176 130 N C -0.297 175.180 175.510 -0.056 0.000 1.062 130 N CA 0.276 53.302 53.050 -0.040 0.000 0.895 130 N CB 0.550 39.018 38.487 -0.031 0.000 1.018 130 N HN 0.016 nan 8.380 nan 0.000 0.456 131 Q N 0.078 119.825 119.800 -0.088 0.000 2.709 131 Q HA 0.329 4.668 4.340 -0.001 0.000 0.232 131 Q C -2.534 173.419 176.000 -0.078 0.000 0.856 131 Q CA -1.353 54.409 55.803 -0.069 0.000 0.788 131 Q CB 1.867 30.569 28.738 -0.061 0.000 1.386 131 Q HN -0.111 nan 8.270 nan 0.000 0.453 132 P HA -0.040 nan 4.420 nan 0.000 0.221 132 P C -0.580 176.719 177.300 -0.001 0.000 1.150 132 P CA 0.926 63.999 63.100 -0.046 0.000 0.800 132 P CB 0.434 32.120 31.700 -0.024 0.000 0.787 133 E N 0.146 120.349 120.200 0.005 0.000 2.795 133 E HA 0.212 4.562 4.350 -0.001 0.000 0.226 133 E C -2.385 174.229 176.600 0.023 0.000 1.088 133 E CA -1.873 54.547 56.400 0.033 0.000 0.812 133 E CB 1.197 30.920 29.700 0.037 0.000 1.328 133 E HN 0.256 nan 8.360 nan 0.000 0.410 134 P HA 0.119 nan 4.420 nan 0.000 0.279 134 P C -0.059 177.262 177.300 0.035 0.000 1.276 134 P CA -0.331 62.774 63.100 0.009 0.000 0.801 134 P CB 0.992 32.681 31.700 -0.019 0.000 1.127 135 T N -3.240 111.330 114.554 0.026 0.000 2.912 135 T HA 0.245 4.595 4.350 -0.001 0.000 0.280 135 T C 1.463 176.196 174.700 0.054 0.000 0.989 135 T CA -0.731 61.392 62.100 0.038 0.000 0.995 135 T CB 0.191 69.074 68.868 0.025 0.000 1.077 135 T HN 0.056 nan 8.240 nan 0.000 0.531 136 V N 1.180 121.131 119.914 0.063 0.000 2.324 136 V HA -0.167 3.952 4.120 -0.001 0.000 0.250 136 V C 2.714 178.851 176.094 0.072 0.000 1.060 136 V CA 2.104 64.453 62.300 0.081 0.000 1.042 136 V CB -1.130 30.737 31.823 0.073 0.000 0.650 136 V HN 0.867 nan 8.190 nan 0.000 0.450 137 E N 0.304 120.533 120.200 0.047 0.000 2.070 137 E HA -0.234 4.116 4.350 -0.001 0.000 0.197 137 E C 2.211 178.825 176.600 0.023 0.000 1.004 137 E CA 1.746 58.166 56.400 0.033 0.000 0.805 137 E CB -0.298 29.414 29.700 0.020 0.000 0.744 137 E HN 0.701 nan 8.360 nan 0.000 0.451 138 E N -0.173 120.033 120.200 0.009 0.000 2.152 138 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 138 E C 2.106 178.680 176.600 -0.044 0.000 0.983 138 E CA 0.528 56.913 56.400 -0.025 0.000 0.818 138 E CB -0.040 29.639 29.700 -0.035 0.000 0.758 138 E HN 0.264 nan 8.360 nan 0.000 0.467 139 I N 1.160 121.738 120.570 0.013 0.000 2.133 139 I HA -0.270 3.899 4.170 -0.001 0.000 0.238 139 I C 2.694 178.885 176.117 0.123 0.000 1.074 139 I CA 1.451 62.783 61.300 0.053 0.000 1.342 139 I CB -0.309 37.798 38.000 0.178 0.000 1.053 139 I HN 0.101 nan 8.210 nan 0.000 0.404 140 E N 1.291 121.594 120.200 0.171 0.000 2.118 140 E HA -0.296 4.054 4.350 -0.001 0.000 0.195 140 E C 1.562 178.254 176.600 0.153 0.000 0.992 140 E CA 1.855 58.385 56.400 0.215 0.000 0.804 140 E CB -0.087 29.695 29.700 0.138 0.000 0.741 140 E HN 0.316 nan 8.360 nan 0.000 0.458 141 D N -0.774 119.650 120.400 0.039 0.000 2.355 141 D HA 0.128 4.768 4.640 -0.001 0.000 0.218 141 D C 1.388 177.639 176.300 -0.082 0.000 1.004 141 D CA 0.835 54.833 54.000 -0.003 0.000 0.880 141 D CB 0.027 40.817 40.800 -0.016 0.000 0.911 141 D HN 0.346 nan 8.370 nan 0.000 0.528 142 A N -0.610 122.064 122.820 -0.243 0.000 2.172 142 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 142 A C 1.058 178.328 177.584 -0.524 0.000 1.154 142 A CA 0.584 52.324 52.037 -0.495 0.000 0.701 142 A CB -0.562 17.951 19.000 -0.812 0.000 0.789 142 A HN 0.226 nan 8.150 nan 0.000 0.465 143 F N -0.923 119.047 119.950 0.033 0.000 2.735 143 F HA 0.177 4.703 4.527 -0.001 0.000 0.304 143 F C 1.729 177.541 175.800 0.020 0.000 1.119 143 F CA -0.298 57.730 58.000 0.048 0.000 1.280 143 F CB 0.227 39.279 39.000 0.086 0.000 0.994 143 F HN 0.169 nan 8.300 nan 0.000 0.520 144 Q N 0.391 120.261 119.800 0.118 0.000 2.226 144 Q HA -0.076 4.263 4.340 -0.001 0.000 0.204 144 Q C 2.267 178.316 176.000 0.081 0.000 0.975 144 Q CA 1.291 57.136 55.803 0.071 0.000 0.866 144 Q CB -0.189 28.568 28.738 0.032 0.000 0.915 144 Q HN 0.533 nan 8.270 nan 0.000 0.440 145 G N 0.201 109.061 108.800 0.100 0.000 3.233 145 G HA2 0.024 3.984 3.960 -0.001 0.000 0.227 145 G HA3 0.024 3.984 3.960 -0.001 0.000 0.227 145 G C 0.030 175.012 174.900 0.137 0.000 1.175 145 G CA -0.300 44.860 45.100 0.100 0.000 0.781 145 G HN 0.118 nan 8.290 nan 0.000 0.542 146 N N 0.572 119.386 118.700 0.188 0.000 2.372 146 N HA 0.458 5.198 4.740 -0.001 0.000 0.285 146 N C -1.093 174.554 175.510 0.229 0.000 1.008 146 N CA -0.327 52.849 53.050 0.211 0.000 0.880 146 N CB 2.438 41.090 38.487 0.275 0.000 1.239 146 N HN -0.026 nan 8.380 nan 0.000 0.484 147 L N 1.034 122.385 121.223 0.213 0.000 2.331 147 L HA 0.606 4.945 4.340 -0.001 0.000 0.275 147 L C -0.189 176.802 176.870 0.201 0.000 1.022 147 L CA -0.877 54.122 54.840 0.265 0.000 0.812 147 L CB 1.987 44.156 42.059 0.183 0.000 1.257 147 L HN 0.494 nan 8.230 nan 0.000 0.435 148 C N 2.271 121.649 119.300 0.129 0.000 2.481 148 C HA 0.499 4.958 4.460 -0.001 0.000 0.324 148 C C 0.930 175.801 174.990 -0.199 0.000 1.170 148 C CA -0.557 58.388 59.018 -0.121 0.000 1.361 148 C CB 1.653 29.192 27.740 -0.335 0.000 1.977 148 C HN 0.969 nan 8.230 nan 0.000 0.459 149 R N 2.556 122.998 120.500 -0.098 0.000 2.254 149 R HA 0.234 4.574 4.340 -0.001 0.000 0.195 149 R C 1.495 177.731 176.300 -0.107 0.000 0.957 149 R CA 1.490 57.546 56.100 -0.073 0.000 1.024 149 R CB -0.821 29.465 30.300 -0.024 0.000 0.952 149 R HN 0.887 nan 8.270 nan 0.000 0.484 150 C N -1.241 117.980 119.300 -0.131 0.000 2.564 150 C HA 0.091 4.551 4.460 -0.001 0.000 0.281 150 C C 2.420 177.321 174.990 -0.147 0.000 1.314 150 C CA 1.141 60.091 59.018 -0.113 0.000 1.706 150 C CB -0.451 27.241 27.740 -0.080 0.000 2.109 150 C HN 0.655 nan 8.230 nan 0.000 0.502 151 T N -2.115 112.302 114.554 -0.229 0.000 3.054 151 T HA 0.271 4.621 4.350 -0.001 0.000 0.259 151 T C 1.588 176.178 174.700 -0.183 0.000 1.092 151 T CA 1.405 63.389 62.100 -0.194 0.000 1.121 151 T CB -0.305 68.447 68.868 -0.194 0.000 0.912 151 T HN 1.003 nan 8.240 nan 0.000 0.489 152 G N 0.754 109.391 108.800 -0.273 0.000 2.153 152 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.252 152 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.252 152 G C 0.576 175.491 174.900 0.025 0.000 0.994 152 G CA 0.485 45.516 45.100 -0.115 0.000 0.698 152 G HN 0.661 nan 8.290 nan 0.000 0.521 153 Y N -2.836 117.443 120.300 -0.036 0.000 3.301 153 Y HA -0.408 4.142 4.550 -0.000 0.000 0.459 153 Y C 2.382 178.246 175.900 -0.060 0.000 1.135 153 Y CA 2.482 60.547 58.100 -0.058 0.000 2.611 153 Y CB -1.428 37.010 38.460 -0.036 0.000 0.841 153 Y HN 0.473 nan 8.280 nan 0.000 0.522 154 R N 0.935 121.504 120.500 0.114 0.000 2.133 154 R HA -0.195 4.144 4.340 -0.001 0.000 0.245 154 R C -1.033 175.276 176.300 0.015 0.000 1.137 154 R CA 2.834 58.971 56.100 0.061 0.000 0.947 154 R CB -1.468 28.860 30.300 0.047 0.000 0.865 154 R HN 0.379 nan 8.270 nan 0.000 0.437 155 P HA -0.016 nan 4.420 nan 0.000 0.219 155 P C 1.475 178.700 177.300 -0.125 0.000 1.150 155 P CA 1.025 64.099 63.100 -0.043 0.000 0.814 155 P CB -0.109 31.576 31.700 -0.024 0.000 0.787 156 I N -0.985 119.486 120.570 -0.166 0.000 2.113 156 I HA -0.234 3.936 4.170 -0.001 0.000 0.238 156 I C 2.436 178.369 176.117 -0.306 0.000 1.070 156 I CA 1.417 62.504 61.300 -0.354 0.000 1.332 156 I CB -0.855 36.943 38.000 -0.335 0.000 1.044 156 I HN -0.146 nan 8.210 nan 0.000 0.402 157 L N 0.016 121.197 121.223 -0.071 0.000 2.042 157 L HA -0.290 4.050 4.340 -0.001 0.000 0.210 157 L C 2.741 179.668 176.870 0.096 0.000 1.076 157 L CA 1.579 56.475 54.840 0.093 0.000 0.749 157 L CB -0.602 41.525 42.059 0.114 0.000 0.893 157 L HN 0.400 nan 8.230 nan 0.000 0.432 158 Q N -0.258 119.559 119.800 0.029 0.000 2.050 158 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 158 Q C 2.153 178.165 176.000 0.019 0.000 0.980 158 Q CA 1.770 57.591 55.803 0.030 0.000 0.840 158 Q CB -0.268 28.475 28.738 0.009 0.000 0.898 158 Q HN 0.569 nan 8.270 nan 0.000 0.424 159 G N -0.309 108.456 108.800 -0.059 0.000 2.442 159 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.219 159 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.219 159 G C 0.923 175.889 174.900 0.109 0.000 1.141 159 G CA 0.519 45.572 45.100 -0.079 0.000 0.763 159 G HN 0.304 nan 8.290 nan 0.000 0.554 160 F N 0.436 120.485 119.950 0.165 0.000 2.615 160 F HA 0.260 4.787 4.527 -0.001 0.000 0.297 160 F C 2.425 178.402 175.800 0.295 0.000 1.124 160 F CA -0.242 57.960 58.000 0.336 0.000 1.451 160 F CB -0.279 38.943 39.000 0.371 0.000 1.103 160 F HN 0.106 nan 8.300 nan 0.000 0.569 161 R N 0.011 120.706 120.500 0.325 0.000 2.120 161 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 161 R C 2.053 178.427 176.300 0.123 0.000 1.123 161 R CA 1.669 57.892 56.100 0.207 0.000 0.975 161 R CB -0.640 29.737 30.300 0.129 0.000 0.866 161 R HN 0.166 nan 8.270 nan 0.000 0.446 162 T N -0.498 114.070 114.554 0.022 0.000 3.118 162 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 162 T C 0.777 175.330 174.700 -0.245 0.000 1.166 162 T CA 0.902 62.918 62.100 -0.140 0.000 1.073 162 T CB -0.325 68.397 68.868 -0.243 0.000 0.884 162 T HN 0.345 nan 8.240 nan 0.000 0.550 163 F N 0.697 120.706 119.950 0.099 0.000 2.727 163 F HA 0.534 5.060 4.527 -0.001 0.000 0.302 163 F C 1.411 177.235 175.800 0.041 0.000 1.097 163 F CA -0.570 57.468 58.000 0.063 0.000 1.330 163 F CB 0.105 39.137 39.000 0.052 0.000 1.084 163 F HN 0.199 nan 8.300 nan 0.000 0.578 164 A N 0.061 122.988 122.820 0.179 0.000 2.274 164 A HA 0.797 5.116 4.320 -0.001 0.000 0.297 164 A C -0.009 177.619 177.584 0.073 0.000 1.191 164 A CA -0.259 51.847 52.037 0.115 0.000 0.889 164 A CB 0.552 19.612 19.000 0.101 0.000 1.294 164 A HN 0.101 nan 8.150 nan 0.000 0.506 165 K N 0.000 120.432 120.400 0.054 0.000 2.780 165 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 165 K CA 0.000 56.309 56.287 0.036 0.000 0.838 165 K CB 0.000 32.517 32.500 0.028 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543