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 3a7a_1_D DATA FIRST_RESID 2 DATA SEQUENCE NVPAELKYSK EHEWLRKEAD GTYTVGITEH AQELLGDMVF VDLPEVGATV DATA SEQUENCE SAGDDCAVAE SVKAASDIYA PVSGEIVAVN DALSDSPELV NSEPYAGGWI DATA SEQUENCE FKIKASDESE LESLLDATAY EALLEDE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.527 175.510 0.028 0.000 1.280 2 N CA 0.000 53.065 53.050 0.026 0.000 0.885 2 N CB 0.000 38.520 38.487 0.055 0.000 1.341 3 V N 4.155 124.043 119.914 -0.043 0.000 2.697 3 V HA 0.381 4.503 4.120 0.004 0.000 0.296 3 V C -2.205 173.811 176.094 -0.130 0.000 1.140 3 V CA -1.036 61.214 62.300 -0.083 0.000 0.921 3 V CB 2.045 33.851 31.823 -0.028 0.000 1.036 3 V HN 0.449 nan 8.190 nan 0.000 0.438 4 P HA 0.074 nan 4.420 nan 0.000 0.259 4 P C 0.697 177.982 177.300 -0.025 0.000 1.163 4 P CA 0.508 63.480 63.100 -0.213 0.000 0.760 4 P CB 0.860 32.322 31.700 -0.397 0.000 0.762 5 A N 4.541 127.342 122.820 -0.031 0.000 1.970 5 A HA -0.123 4.200 4.320 0.004 0.000 0.216 5 A C 1.753 179.363 177.584 0.042 0.000 1.170 5 A CA 0.983 53.030 52.037 0.018 0.000 0.645 5 A CB -0.551 18.445 19.000 -0.007 0.000 0.816 5 A HN 0.618 nan 8.150 nan 0.000 0.447 6 E N 0.525 120.724 120.200 -0.002 0.000 2.482 6 E HA 0.014 4.366 4.350 0.004 0.000 0.196 6 E C 0.327 176.930 176.600 0.006 0.000 1.047 6 E CA 0.083 56.480 56.400 -0.005 0.000 0.869 6 E CB -0.484 29.193 29.700 -0.039 0.000 0.836 6 E HN 0.565 nan 8.360 nan 0.000 0.520 7 L N 1.374 122.601 121.223 0.007 0.000 2.379 7 L HA 0.317 4.660 4.340 0.004 0.000 0.269 7 L C 0.612 177.462 176.870 -0.035 0.000 1.084 7 L CA -0.776 54.014 54.840 -0.084 0.000 0.802 7 L CB 0.896 42.769 42.059 -0.309 0.000 1.175 7 L HN -0.214 nan 8.230 nan 0.000 0.448 8 K N 1.668 122.006 120.400 -0.103 0.000 2.123 8 K HA 0.517 4.840 4.320 0.004 0.000 0.259 8 K C -1.097 175.374 176.600 -0.215 0.000 0.960 8 K CA -0.483 55.804 56.287 0.001 0.000 0.872 8 K CB 1.877 34.407 32.500 0.049 0.000 1.079 8 K HN 0.260 nan 8.250 nan 0.000 0.440 9 Y N -1.028 119.281 120.300 0.016 0.000 2.693 9 Y HA 0.400 4.953 4.550 0.005 0.000 0.331 9 Y C 0.722 176.610 175.900 -0.019 0.000 1.092 9 Y CA -0.748 57.322 58.100 -0.051 0.000 1.131 9 Y CB 1.678 39.968 38.460 -0.283 0.000 1.318 9 Y HN 0.689 nan 8.280 nan 0.000 0.510 10 S N -0.752 115.036 115.700 0.146 0.000 2.697 10 S HA 0.399 4.871 4.470 0.004 0.000 0.289 10 S C 0.312 174.959 174.600 0.079 0.000 1.149 10 S CA -0.918 57.336 58.200 0.091 0.000 0.850 10 S CB 2.071 65.300 63.200 0.049 0.000 1.151 10 S HN 0.532 nan 8.310 nan 0.000 0.491 11 K N 0.423 120.837 120.400 0.023 0.000 2.148 11 K HA 0.023 4.345 4.320 0.004 0.000 0.204 11 K C 0.732 177.275 176.600 -0.094 0.000 1.050 11 K CA 1.467 57.731 56.287 -0.039 0.000 0.942 11 K CB -0.503 31.977 32.500 -0.034 0.000 0.724 11 K HN 0.728 nan 8.250 nan 0.000 0.446 12 E N -0.193 119.997 120.200 -0.015 0.000 2.445 12 E HA 0.015 4.368 4.350 0.004 0.000 0.189 12 E C -0.605 176.156 176.600 0.269 0.000 1.069 12 E CA 0.079 56.522 56.400 0.072 0.000 0.871 12 E CB -0.151 29.539 29.700 -0.016 0.000 0.991 12 E HN 0.236 nan 8.360 nan 0.000 0.481 13 H N -1.277 117.928 119.070 0.225 0.000 2.931 13 H HA -0.130 4.428 4.556 0.004 0.000 0.290 13 H C -0.488 174.953 175.328 0.187 0.000 1.264 13 H CA 0.596 56.829 56.048 0.309 0.000 1.140 13 H CB -1.686 28.281 29.762 0.342 0.000 1.343 13 H HN 0.282 nan 8.280 nan 0.000 0.403 14 E N 0.476 120.772 120.200 0.160 0.000 2.243 14 E HA 0.543 4.896 4.350 0.004 0.000 0.260 14 E C 0.429 177.021 176.600 -0.012 0.000 0.985 14 E CA -0.653 55.743 56.400 -0.006 0.000 0.858 14 E CB 1.525 31.181 29.700 -0.073 0.000 1.210 14 E HN 0.375 nan 8.360 nan 0.000 0.411 15 W N 1.001 122.214 121.300 -0.145 0.000 3.033 15 W HA 0.654 5.317 4.660 0.005 0.000 0.336 15 W C -1.800 174.567 176.519 -0.254 0.000 1.173 15 W CA -0.947 56.173 57.345 -0.376 0.000 1.185 15 W CB 0.408 29.603 29.460 -0.442 0.000 1.425 15 W HN 0.254 nan 8.180 nan 0.000 0.536 16 L N 3.160 124.457 121.223 0.124 0.000 2.381 16 L HA 0.510 4.852 4.340 0.004 0.000 0.274 16 L C -0.109 176.929 176.870 0.280 0.000 0.988 16 L CA -0.858 54.088 54.840 0.176 0.000 0.824 16 L CB 2.271 44.389 42.059 0.098 0.000 1.263 16 L HN 0.564 nan 8.230 nan 0.000 0.410 17 R N 3.231 123.915 120.500 0.307 0.000 2.278 17 R HA 0.236 4.578 4.340 0.004 0.000 0.322 17 R C -0.228 176.042 176.300 -0.051 0.000 1.058 17 R CA -0.788 55.388 56.100 0.126 0.000 0.991 17 R CB 0.722 31.093 30.300 0.119 0.000 1.140 17 R HN 0.478 nan 8.270 nan 0.000 0.518 18 K N 2.800 123.103 120.400 -0.162 0.000 2.530 18 K HA -0.073 4.249 4.320 0.004 0.000 0.280 18 K C -0.608 175.769 176.600 -0.371 0.000 1.004 18 K CA 0.807 56.742 56.287 -0.587 0.000 1.071 18 K CB 0.584 32.813 32.500 -0.451 0.000 0.876 18 K HN 0.462 nan 8.250 nan 0.000 0.487 19 E N 2.759 122.713 120.200 -0.409 0.000 2.254 19 E HA 0.295 4.647 4.350 0.004 0.000 0.258 19 E C 0.682 177.160 176.600 -0.203 0.000 1.033 19 E CA -0.060 56.191 56.400 -0.248 0.000 0.893 19 E CB 1.102 30.674 29.700 -0.212 0.000 1.204 19 E HN 0.666 nan 8.360 nan 0.000 0.425 20 A N 0.588 123.323 122.820 -0.141 0.000 2.014 20 A HA -0.154 4.168 4.320 0.004 0.000 0.218 20 A C 1.093 178.623 177.584 -0.090 0.000 1.163 20 A CA 1.845 53.820 52.037 -0.104 0.000 0.652 20 A CB -0.479 18.473 19.000 -0.079 0.000 0.808 20 A HN 0.574 nan 8.150 nan 0.000 0.449 21 D N -3.718 116.626 120.400 -0.094 0.000 2.340 21 D HA 0.382 5.025 4.640 0.004 0.000 0.217 21 D C 1.046 177.307 176.300 -0.065 0.000 1.081 21 D CA 0.887 54.848 54.000 -0.066 0.000 0.842 21 D CB 0.251 41.019 40.800 -0.052 0.000 0.934 21 D HN 0.495 nan 8.370 nan 0.000 0.511 22 G N 0.116 108.850 108.800 -0.109 0.000 2.376 22 G HA2 -0.283 3.680 3.960 0.004 0.000 0.208 22 G HA3 -0.283 3.680 3.960 0.004 0.000 0.208 22 G C 0.736 175.556 174.900 -0.132 0.000 1.032 22 G CA 0.062 45.108 45.100 -0.091 0.000 0.641 22 G HN 0.724 nan 8.290 nan 0.000 0.503 23 T N -1.182 113.312 114.554 -0.101 0.000 2.680 23 T HA 0.466 4.818 4.350 0.004 0.000 0.314 23 T C -0.213 174.370 174.700 -0.196 0.000 1.045 23 T CA 0.484 62.571 62.100 -0.022 0.000 1.025 23 T CB 1.066 69.927 68.868 -0.012 0.000 1.000 23 T HN 0.631 nan 8.240 nan 0.000 0.535 24 Y N -0.594 119.685 120.300 -0.035 0.000 2.333 24 Y HA 0.353 4.905 4.550 0.003 0.000 0.324 24 Y C 0.573 176.415 175.900 -0.096 0.000 1.033 24 Y CA -0.913 57.157 58.100 -0.050 0.000 1.224 24 Y CB 1.381 39.821 38.460 -0.034 0.000 1.120 24 Y HN 0.747 nan 8.280 nan 0.000 0.457 25 T N 3.727 118.262 114.554 -0.032 0.000 2.916 25 T HA 0.368 4.721 4.350 0.004 0.000 0.303 25 T C -0.113 174.438 174.700 -0.249 0.000 1.025 25 T CA -0.035 61.982 62.100 -0.139 0.000 1.142 25 T CB 0.215 68.963 68.868 -0.200 0.000 0.947 25 T HN 0.283 nan 8.240 nan 0.000 0.544 26 V N 2.630 122.200 119.914 -0.572 0.000 2.540 26 V HA 0.871 4.994 4.120 0.004 0.000 0.302 26 V C 0.563 175.884 176.094 -1.287 0.000 1.035 26 V CA -0.591 61.080 62.300 -1.049 0.000 0.873 26 V CB 1.820 32.923 31.823 -1.201 0.000 0.992 26 V HN 1.073 nan 8.190 nan 0.000 0.428 27 G N 3.158 110.838 108.800 -1.867 0.000 2.827 27 G HA2 0.781 4.744 3.960 0.004 0.000 0.296 27 G HA3 0.781 4.744 3.960 0.004 0.000 0.296 27 G C -1.238 173.037 174.900 -1.042 0.000 1.362 27 G CA -0.682 43.673 45.100 -1.241 0.000 0.809 27 G HN 0.953 nan 8.290 nan 0.000 0.522 28 I N -0.957 119.429 120.570 -0.308 0.000 2.607 28 I HA 0.750 4.922 4.170 0.004 0.000 0.305 28 I C 0.632 176.886 176.117 0.229 0.000 0.995 28 I CA -0.674 60.612 61.300 -0.025 0.000 1.148 28 I CB 2.183 40.205 38.000 0.036 0.000 1.323 28 I HN 0.655 nan 8.210 nan 0.000 0.461 29 T N 0.415 115.158 114.554 0.315 0.000 2.766 29 T HA 0.140 4.493 4.350 0.004 0.000 0.295 29 T C 0.890 175.641 174.700 0.086 0.000 1.024 29 T CA 0.195 62.453 62.100 0.262 0.000 1.018 29 T CB 1.284 70.482 68.868 0.550 0.000 1.002 29 T HN 0.883 nan 8.240 nan 0.000 0.532 30 E N -0.572 119.676 120.200 0.079 0.000 2.160 30 E HA -0.257 4.096 4.350 0.004 0.000 0.195 30 E C 1.837 178.556 176.600 0.199 0.000 0.991 30 E CA 1.575 58.064 56.400 0.149 0.000 0.810 30 E CB -0.393 29.507 29.700 0.333 0.000 0.742 30 E HN 0.843 nan 8.360 nan 0.000 0.466 31 H N -0.745 118.450 119.070 0.208 0.000 2.363 31 H HA 0.020 4.579 4.556 0.004 0.000 0.301 31 H C 1.780 177.133 175.328 0.041 0.000 1.074 31 H CA 1.367 57.498 56.048 0.139 0.000 1.354 31 H CB 0.066 29.950 29.762 0.204 0.000 1.397 31 H HN 0.309 nan 8.280 nan 0.000 0.516 32 A N 1.387 124.266 122.820 0.098 0.000 1.845 32 A HA -0.256 4.066 4.320 0.004 0.000 0.215 32 A C 2.380 179.933 177.584 -0.052 0.000 1.195 32 A CA 2.100 54.122 52.037 -0.025 0.000 0.616 32 A CB -0.746 18.313 19.000 0.099 0.000 0.832 32 A HN 0.624 nan 8.150 nan 0.000 0.443 33 Q N 0.350 120.147 119.800 -0.005 0.000 2.376 33 Q HA -0.167 4.176 4.340 0.004 0.000 0.211 33 Q C 1.302 177.279 176.000 -0.039 0.000 0.986 33 Q CA 2.172 57.966 55.803 -0.014 0.000 0.886 33 Q CB -0.660 28.077 28.738 -0.001 0.000 0.927 33 Q HN 0.774 nan 8.270 nan 0.000 0.457 34 E N 0.284 120.437 120.200 -0.079 0.000 2.122 34 E HA 0.016 4.369 4.350 0.004 0.000 0.190 34 E C 1.906 178.435 176.600 -0.118 0.000 0.977 34 E CA 0.899 57.240 56.400 -0.098 0.000 0.820 34 E CB -0.052 29.568 29.700 -0.134 0.000 0.770 34 E HN 0.397 nan 8.360 nan 0.000 0.462 35 L N 0.778 121.898 121.223 -0.171 0.000 2.027 35 L HA -0.171 4.171 4.340 0.004 0.000 0.206 35 L C 2.463 179.291 176.870 -0.070 0.000 1.074 35 L CA 0.974 55.732 54.840 -0.138 0.000 0.745 35 L CB -0.543 41.413 42.059 -0.172 0.000 0.898 35 L HN 0.167 nan 8.230 nan 0.000 0.433 36 L N -0.645 120.547 121.223 -0.052 0.000 2.056 36 L HA 0.006 4.349 4.340 0.004 0.000 0.207 36 L C 1.387 178.248 176.870 -0.016 0.000 1.078 36 L CA 0.919 55.746 54.840 -0.021 0.000 0.749 36 L CB -1.012 41.042 42.059 -0.008 0.000 0.901 36 L HN 0.535 nan 8.230 nan 0.000 0.433 37 G N -0.364 108.423 108.800 -0.021 0.000 2.451 37 G HA2 -0.196 3.766 3.960 0.004 0.000 0.208 37 G HA3 -0.196 3.766 3.960 0.004 0.000 0.208 37 G C -1.030 173.868 174.900 -0.004 0.000 1.248 37 G CA -0.486 44.607 45.100 -0.012 0.000 0.989 37 G HN 0.119 nan 8.290 nan 0.000 0.559 38 D N 1.327 121.728 120.400 0.003 0.000 2.342 38 D HA 0.351 4.993 4.640 0.004 0.000 0.260 38 D C 0.955 177.263 176.300 0.013 0.000 1.278 38 D CA 0.159 54.164 54.000 0.008 0.000 0.910 38 D CB 0.870 41.677 40.800 0.010 0.000 1.079 38 D HN 0.454 nan 8.370 nan 0.000 0.496 39 M N 3.315 122.921 119.600 0.010 0.000 2.390 39 M HA -0.069 4.414 4.480 0.004 0.000 0.353 39 M C 0.548 176.866 176.300 0.030 0.000 1.623 39 M CA 0.332 55.639 55.300 0.012 0.000 1.065 39 M CB 0.804 33.400 32.600 -0.006 0.000 2.025 39 M HN 0.204 nan 8.290 nan 0.000 0.461 40 V N 7.137 127.086 119.914 0.058 0.000 3.621 40 V HA 0.372 4.494 4.120 0.004 0.000 0.263 40 V C -0.595 175.614 176.094 0.192 0.000 1.272 40 V CA 0.435 62.789 62.300 0.091 0.000 1.080 40 V CB 0.200 32.066 31.823 0.073 0.000 0.816 40 V HN 0.784 nan 8.190 nan 0.000 0.451 41 F N -1.067 118.872 119.950 -0.018 0.000 2.725 41 F HA 0.627 5.156 4.527 0.003 0.000 0.309 41 F C -1.700 174.084 175.800 -0.027 0.000 1.132 41 F CA -0.836 57.151 58.000 -0.023 0.000 0.957 41 F CB 1.706 40.693 39.000 -0.022 0.000 1.286 41 F HN -0.335 nan 8.300 nan 0.000 0.440 42 V N 3.194 122.395 119.914 -1.188 0.000 2.623 42 V HA 0.311 4.433 4.120 0.004 0.000 0.304 42 V C -1.505 173.991 176.094 -0.997 0.000 1.054 42 V CA -0.701 61.122 62.300 -0.796 0.000 0.882 42 V CB 1.766 33.323 31.823 -0.443 0.000 1.002 42 V HN 0.658 nan 8.190 nan 0.000 0.424 43 D N 4.537 124.639 120.400 -0.498 0.000 2.428 43 D HA 0.424 5.067 4.640 0.004 0.000 0.221 43 D C -0.036 176.149 176.300 -0.192 0.000 1.123 43 D CA -0.105 53.740 54.000 -0.258 0.000 0.869 43 D CB 0.607 41.378 40.800 -0.049 0.000 1.032 43 D HN 0.414 nan 8.370 nan 0.000 0.506 44 L N 4.350 125.462 121.223 -0.185 0.000 2.467 44 L HA 0.297 4.639 4.340 0.004 0.000 0.270 44 L C -1.600 175.198 176.870 -0.120 0.000 1.205 44 L CA -1.531 53.225 54.840 -0.140 0.000 0.828 44 L CB 0.113 42.096 42.059 -0.126 0.000 1.101 44 L HN 0.343 nan 8.230 nan 0.000 0.479 45 P HA 0.126 nan 4.420 nan 0.000 0.276 45 P C -1.009 176.229 177.300 -0.104 0.000 1.252 45 P CA -0.652 62.353 63.100 -0.159 0.000 0.802 45 P CB 0.530 32.063 31.700 -0.278 0.000 1.035 46 E N 0.731 120.876 120.200 -0.092 0.000 2.324 46 E HA 0.167 4.520 4.350 0.004 0.000 0.271 46 E C -0.841 175.732 176.600 -0.044 0.000 1.028 46 E CA -0.343 56.023 56.400 -0.056 0.000 0.890 46 E CB -0.008 29.663 29.700 -0.049 0.000 1.004 46 E HN 0.064 nan 8.360 nan 0.000 0.431 47 V N 5.219 125.122 119.914 -0.018 0.000 2.493 47 V HA 0.326 4.448 4.120 0.004 0.000 0.292 47 V C 1.497 177.592 176.094 0.001 0.000 1.016 47 V CA 1.133 63.436 62.300 0.005 0.000 1.097 47 V CB 0.169 32.005 31.823 0.020 0.000 0.947 47 V HN 1.002 nan 8.190 nan 0.000 0.479 48 G N 3.537 112.340 108.800 0.006 0.000 2.159 48 G HA2 -0.039 3.924 3.960 0.004 0.000 0.227 48 G HA3 -0.039 3.924 3.960 0.004 0.000 0.227 48 G C 0.272 175.167 174.900 -0.009 0.000 0.986 48 G CA -0.020 45.083 45.100 0.004 0.000 0.651 48 G HN 1.461 nan 8.290 nan 0.000 0.523 49 A N 0.396 123.200 122.820 -0.026 0.000 2.363 49 A HA 0.722 5.045 4.320 0.004 0.000 0.270 49 A C 0.646 178.207 177.584 -0.038 0.000 1.121 49 A CA 0.786 52.799 52.037 -0.039 0.000 0.800 49 A CB 0.503 19.464 19.000 -0.065 0.000 1.052 49 A HN 0.715 nan 8.150 nan 0.000 0.493 50 T N 2.172 116.707 114.554 -0.031 0.000 2.817 50 T HA 0.501 4.854 4.350 0.004 0.000 0.293 50 T C 0.053 174.730 174.700 -0.037 0.000 0.964 50 T CA -0.097 61.988 62.100 -0.025 0.000 1.085 50 T CB 0.517 69.376 68.868 -0.015 0.000 0.921 50 T HN 1.193 nan 8.240 nan 0.000 0.502 51 V N 0.619 120.510 119.914 -0.037 0.000 2.841 51 V HA 0.783 4.905 4.120 0.004 0.000 0.310 51 V C -0.128 175.954 176.094 -0.020 0.000 1.090 51 V CA -0.983 61.291 62.300 -0.044 0.000 0.930 51 V CB 2.043 33.816 31.823 -0.084 0.000 1.014 51 V HN 0.762 nan 8.190 nan 0.000 0.425 52 S N 1.880 117.573 115.700 -0.012 0.000 2.669 52 S HA 0.815 5.287 4.470 0.004 0.000 0.270 52 S C 0.614 175.224 174.600 0.017 0.000 1.225 52 S CA -0.005 58.197 58.200 0.003 0.000 0.991 52 S CB 1.491 64.694 63.200 0.006 0.000 0.987 52 S HN 1.621 nan 8.310 nan 0.000 0.552 53 A N 0.269 123.102 122.820 0.022 0.000 2.466 53 A HA 0.500 4.823 4.320 0.004 0.000 0.238 53 A C 1.473 179.093 177.584 0.061 0.000 1.074 53 A CA 0.210 52.269 52.037 0.036 0.000 0.774 53 A CB -1.150 17.863 19.000 0.021 0.000 1.015 53 A HN 1.855 nan 8.150 nan 0.000 0.498 54 G N 1.027 109.883 108.800 0.092 0.000 2.180 54 G HA2 -0.216 3.746 3.960 0.004 0.000 0.263 54 G HA3 -0.216 3.746 3.960 0.004 0.000 0.263 54 G C -0.112 174.958 174.900 0.283 0.000 0.989 54 G CA 0.595 45.778 45.100 0.139 0.000 0.692 54 G HN 0.887 nan 8.290 nan 0.000 0.526 55 D N 1.553 122.064 120.400 0.185 0.000 2.350 55 D HA 0.388 5.031 4.640 0.004 0.000 0.249 55 D C 0.446 176.726 176.300 -0.033 0.000 1.119 55 D CA -0.147 53.908 54.000 0.092 0.000 0.886 55 D CB 0.860 41.657 40.800 -0.005 0.000 1.195 55 D HN 0.418 nan 8.370 nan 0.000 0.437 56 D N 1.436 121.685 120.400 -0.252 0.000 2.359 56 D HA -0.019 4.624 4.640 0.004 0.000 0.250 56 D C 0.921 176.997 176.300 -0.373 0.000 1.264 56 D CA -0.533 53.069 54.000 -0.664 0.000 0.911 56 D CB 0.145 40.566 40.800 -0.631 0.000 1.056 56 D HN 0.381 nan 8.370 nan 0.000 0.499 57 C N 1.495 120.577 119.300 -0.364 0.000 3.070 57 C HA 0.771 5.233 4.460 0.004 0.000 0.280 57 C C 0.748 175.556 174.990 -0.302 0.000 1.264 57 C CA 0.017 58.842 59.018 -0.321 0.000 1.690 57 C CB -0.949 26.537 27.740 -0.422 0.000 2.049 57 C HN 0.773 nan 8.230 nan 0.000 0.636 58 A N 0.018 122.673 122.820 -0.275 0.000 2.605 58 A HA 0.697 5.020 4.320 0.004 0.000 0.294 58 A C -1.418 176.069 177.584 -0.161 0.000 1.062 58 A CA -0.227 51.691 52.037 -0.198 0.000 0.682 58 A CB 0.754 19.648 19.000 -0.176 0.000 1.278 58 A HN 0.375 nan 8.150 nan 0.000 0.410 59 V N 0.376 120.218 119.914 -0.119 0.000 2.628 59 V HA 0.788 4.910 4.120 0.004 0.000 0.306 59 V C 0.316 176.366 176.094 -0.073 0.000 1.045 59 V CA -0.052 62.201 62.300 -0.079 0.000 0.905 59 V CB 1.729 33.527 31.823 -0.041 0.000 0.997 59 V HN 1.635 nan 8.190 nan 0.000 0.436 60 A N 2.981 125.777 122.820 -0.040 0.000 2.360 60 A HA 0.533 4.856 4.320 0.004 0.000 0.309 60 A C -0.175 177.416 177.584 0.011 0.000 1.311 60 A CA -0.466 51.547 52.037 -0.040 0.000 0.805 60 A CB 0.380 19.361 19.000 -0.032 0.000 1.144 60 A HN 0.812 nan 8.150 nan 0.000 0.486 61 E N 2.163 122.395 120.200 0.054 0.000 2.104 61 E HA 0.268 4.621 4.350 0.004 0.000 0.278 61 E C 0.260 176.904 176.600 0.073 0.000 1.127 61 E CA 0.052 56.509 56.400 0.094 0.000 0.897 61 E CB 0.614 30.424 29.700 0.183 0.000 1.043 61 E HN 0.653 nan 8.360 nan 0.000 0.410 62 S N 2.215 117.941 115.700 0.044 0.000 2.690 62 S HA 0.183 4.655 4.470 0.004 0.000 0.285 62 S C 1.209 175.827 174.600 0.030 0.000 1.135 62 S CA -0.245 57.974 58.200 0.032 0.000 1.020 62 S CB 1.196 64.406 63.200 0.017 0.000 1.159 62 S HN 0.387 nan 8.310 nan 0.000 0.534 63 V N 0.036 119.962 119.914 0.020 0.000 3.380 63 V HA 0.299 4.422 4.120 0.004 0.000 0.268 63 V C 1.730 177.831 176.094 0.011 0.000 1.168 63 V CA 1.368 63.678 62.300 0.016 0.000 1.156 63 V CB -0.858 30.972 31.823 0.012 0.000 0.785 63 V HN 0.798 nan 8.190 nan 0.000 0.487 64 K N 0.323 120.729 120.400 0.011 0.000 2.350 64 K HA 0.642 4.964 4.320 0.004 0.000 0.196 64 K C 0.540 177.147 176.600 0.012 0.000 1.084 64 K CA 0.850 57.142 56.287 0.008 0.000 0.967 64 K CB 0.872 33.373 32.500 0.002 0.000 0.950 64 K HN 0.619 nan 8.250 nan 0.000 0.512 65 A N -0.211 122.619 122.820 0.017 0.000 2.522 65 A HA 0.582 4.905 4.320 0.004 0.000 0.291 65 A C -1.807 175.794 177.584 0.028 0.000 1.039 65 A CA -0.431 51.618 52.037 0.021 0.000 0.643 65 A CB 0.485 19.498 19.000 0.020 0.000 1.310 65 A HN 0.062 nan 8.150 nan 0.000 0.436 66 A N 1.210 124.048 122.820 0.030 0.000 2.527 66 A HA 0.622 4.944 4.320 0.004 0.000 0.313 66 A C 0.238 177.841 177.584 0.033 0.000 1.410 66 A CA 0.111 52.168 52.037 0.034 0.000 1.060 66 A CB -0.733 18.287 19.000 0.034 0.000 1.137 66 A HN 1.099 nan 8.150 nan 0.000 0.542 67 S N 1.902 117.623 115.700 0.035 0.000 2.541 67 S HA 0.367 4.839 4.470 0.004 0.000 0.283 67 S C -0.455 174.167 174.600 0.036 0.000 1.196 67 S CA -0.552 57.679 58.200 0.052 0.000 1.062 67 S CB 0.947 64.185 63.200 0.062 0.000 1.009 67 S HN 0.717 nan 8.310 nan 0.000 0.502 68 D N 1.508 121.939 120.400 0.052 0.000 2.302 68 D HA 0.373 5.015 4.640 0.004 0.000 0.248 68 D C -0.201 176.081 176.300 -0.030 0.000 1.094 68 D CA 0.035 53.987 54.000 -0.080 0.000 0.897 68 D CB 0.549 41.201 40.800 -0.246 0.000 1.200 68 D HN 0.308 nan 8.370 nan 0.000 0.429 69 I N 2.022 122.508 120.570 -0.140 0.000 2.392 69 I HA 0.287 4.459 4.170 0.004 0.000 0.295 69 I C -0.570 175.459 176.117 -0.148 0.000 0.985 69 I CA -0.760 60.543 61.300 0.004 0.000 1.221 69 I CB 0.796 38.818 38.000 0.037 0.000 1.366 69 I HN 0.249 nan 8.210 nan 0.000 0.467 70 Y N 3.195 123.528 120.300 0.055 0.000 2.487 70 Y HA 0.607 5.160 4.550 0.005 0.000 0.337 70 Y C 0.413 176.364 175.900 0.085 0.000 1.076 70 Y CA -1.079 57.042 58.100 0.036 0.000 1.115 70 Y CB 1.774 40.258 38.460 0.041 0.000 1.235 70 Y HN 0.554 nan 8.280 nan 0.000 0.468 71 A N 4.259 127.175 122.820 0.160 0.000 2.350 71 A HA 0.262 4.585 4.320 0.004 0.000 0.293 71 A C -1.799 175.881 177.584 0.160 0.000 1.231 71 A CA -1.393 50.737 52.037 0.156 0.000 0.883 71 A CB -0.107 18.901 19.000 0.013 0.000 1.133 71 A HN 0.591 nan 8.150 nan 0.000 0.533 72 P HA -0.059 nan 4.420 nan 0.000 0.222 72 P C 0.527 177.848 177.300 0.035 0.000 1.147 72 P CA 1.737 64.883 63.100 0.076 0.000 0.790 72 P CB -0.308 31.410 31.700 0.030 0.000 0.780 73 V N -5.129 114.806 119.914 0.036 0.000 3.087 73 V HA 0.651 4.774 4.120 0.004 0.000 0.311 73 V C -0.578 175.524 176.094 0.013 0.000 1.333 73 V CA -1.099 61.201 62.300 -0.001 0.000 1.054 73 V CB 1.331 33.120 31.823 -0.056 0.000 1.123 73 V HN -0.242 nan 8.190 nan 0.000 0.473 74 S N -0.038 115.660 115.700 -0.004 0.000 2.437 74 S HA 0.948 5.421 4.470 0.004 0.000 0.305 74 S C 0.173 174.775 174.600 0.005 0.000 1.109 74 S CA 0.315 58.517 58.200 0.002 0.000 1.099 74 S CB 0.758 63.956 63.200 -0.002 0.000 1.004 74 S HN 1.702 nan 8.310 nan 0.000 0.475 75 G N 1.639 110.446 108.800 0.013 0.000 2.356 75 G HA2 0.414 4.376 3.960 0.004 0.000 0.281 75 G HA3 0.414 4.376 3.960 0.004 0.000 0.281 75 G C -2.018 172.896 174.900 0.023 0.000 1.246 75 G CA -0.654 44.460 45.100 0.024 0.000 0.889 75 G HN 0.592 nan 8.290 nan 0.000 0.486 76 E N 0.104 120.328 120.200 0.040 0.000 2.224 76 E HA 0.443 4.795 4.350 0.004 0.000 0.265 76 E C -0.363 176.272 176.600 0.058 0.000 0.878 76 E CA -0.871 55.549 56.400 0.033 0.000 0.759 76 E CB 1.268 30.986 29.700 0.030 0.000 1.164 76 E HN 0.289 nan 8.360 nan 0.000 0.414 77 I N 6.996 127.588 120.570 0.036 0.000 2.472 77 I HA -0.036 4.137 4.170 0.004 0.000 0.305 77 I C 1.662 177.829 176.117 0.083 0.000 1.196 77 I CA 0.271 61.612 61.300 0.070 0.000 1.613 77 I CB -0.857 37.137 38.000 -0.011 0.000 1.501 77 I HN 0.485 nan 8.210 nan 0.000 0.754 78 V N 2.585 122.561 119.914 0.103 0.000 2.407 78 V HA 0.074 4.196 4.120 0.004 0.000 0.248 78 V C 1.022 177.177 176.094 0.101 0.000 1.055 78 V CA 1.259 63.611 62.300 0.085 0.000 1.049 78 V CB -0.855 31.014 31.823 0.076 0.000 0.662 78 V HN 0.681 nan 8.190 nan 0.000 0.455 79 A N -1.427 121.485 122.820 0.153 0.000 2.602 79 A HA 0.838 5.161 4.320 0.004 0.000 0.290 79 A C -1.128 176.611 177.584 0.258 0.000 1.114 79 A CA -0.288 51.860 52.037 0.185 0.000 0.683 79 A CB 2.061 21.182 19.000 0.202 0.000 1.281 79 A HN 0.422 nan 8.150 nan 0.000 0.416 80 V N 0.495 120.537 119.914 0.213 0.000 3.049 80 V HA 0.404 4.527 4.120 0.004 0.000 0.309 80 V C -0.105 175.906 176.094 -0.138 0.000 1.148 80 V CA -0.759 61.596 62.300 0.092 0.000 0.990 80 V CB 2.271 34.104 31.823 0.016 0.000 1.039 80 V HN 0.939 nan 8.190 nan 0.000 0.430 81 N N 1.962 120.289 118.700 -0.622 0.000 3.188 81 N HA 0.065 4.807 4.740 0.004 0.000 0.279 81 N C 0.002 175.245 175.510 -0.445 0.000 1.213 81 N CA -0.477 52.023 53.050 -0.917 0.000 1.138 81 N CB 0.408 37.748 38.487 -1.910 0.000 1.417 81 N HN 0.782 nan 8.380 nan 0.000 0.526 82 D N 1.095 121.357 120.400 -0.230 0.000 2.348 82 D HA -0.060 4.583 4.640 0.004 0.000 0.248 82 D C 1.357 177.582 176.300 -0.126 0.000 1.142 82 D CA -0.036 53.875 54.000 -0.148 0.000 0.904 82 D CB 0.017 40.773 40.800 -0.075 0.000 0.901 82 D HN 0.402 nan 8.370 nan 0.000 0.523 83 A N 0.122 122.843 122.820 -0.166 0.000 2.119 83 A HA 0.084 4.406 4.320 0.004 0.000 0.216 83 A C 2.039 179.552 177.584 -0.119 0.000 1.152 83 A CA 0.186 52.155 52.037 -0.112 0.000 0.708 83 A CB -0.426 18.515 19.000 -0.099 0.000 0.805 83 A HN 0.317 nan 8.150 nan 0.000 0.460 84 L N -0.552 120.563 121.223 -0.180 0.000 2.395 84 L HA -0.039 4.303 4.340 0.004 0.000 0.218 84 L C 2.352 179.137 176.870 -0.142 0.000 1.130 84 L CA 0.731 55.469 54.840 -0.170 0.000 0.826 84 L CB -0.251 41.668 42.059 -0.234 0.000 0.941 84 L HN 0.258 nan 8.230 nan 0.000 0.451 85 S N -0.243 115.386 115.700 -0.118 0.000 2.419 85 S HA -0.141 4.331 4.470 0.004 0.000 0.233 85 S C 1.314 175.935 174.600 0.035 0.000 1.016 85 S CA 1.107 59.285 58.200 -0.038 0.000 0.974 85 S CB -0.088 63.107 63.200 -0.009 0.000 0.786 85 S HN 0.476 nan 8.310 nan 0.000 0.492 86 D N 0.848 121.248 120.400 0.000 0.000 2.414 86 D HA 0.122 4.764 4.640 0.004 0.000 0.237 86 D C 0.159 176.467 176.300 0.013 0.000 0.975 86 D CA 0.638 54.648 54.000 0.017 0.000 0.917 86 D CB 0.052 40.855 40.800 0.005 0.000 1.061 86 D HN 0.160 nan 8.370 nan 0.000 0.480 87 S N 2.475 118.167 115.700 -0.012 0.000 2.532 87 S HA 0.228 4.701 4.470 0.004 0.000 0.318 87 S C -1.818 172.763 174.600 -0.032 0.000 1.083 87 S CA -1.100 57.093 58.200 -0.011 0.000 1.131 87 S CB 2.515 65.707 63.200 -0.012 0.000 0.973 87 S HN 0.087 nan 8.310 nan 0.000 0.468 88 P HA -0.083 nan 4.420 nan 0.000 0.219 88 P C 1.455 178.742 177.300 -0.022 0.000 1.154 88 P CA 0.721 63.802 63.100 -0.032 0.000 0.826 88 P CB 0.196 31.905 31.700 0.014 0.000 0.795 89 E N 1.473 121.671 120.200 -0.002 0.000 2.171 89 E HA -0.183 4.170 4.350 0.004 0.000 0.197 89 E C 2.153 178.754 176.600 0.002 0.000 0.997 89 E CA 0.933 57.335 56.400 0.004 0.000 0.810 89 E CB -1.663 28.044 29.700 0.011 0.000 0.738 89 E HN 0.264 nan 8.360 nan 0.000 0.467 90 L N 0.844 122.066 121.223 -0.002 0.000 2.085 90 L HA -0.233 4.109 4.340 0.004 0.000 0.218 90 L C 2.670 179.549 176.870 0.015 0.000 1.080 90 L CA 1.589 56.434 54.840 0.008 0.000 0.776 90 L CB -0.651 41.406 42.059 -0.003 0.000 0.891 90 L HN 0.056 nan 8.230 nan 0.000 0.437 91 V N -0.222 119.690 119.914 -0.003 0.000 2.867 91 V HA -0.258 3.864 4.120 0.004 0.000 0.260 91 V C 1.748 177.847 176.094 0.008 0.000 1.099 91 V CA 1.961 64.263 62.300 0.003 0.000 1.122 91 V CB -0.806 31.006 31.823 -0.019 0.000 0.708 91 V HN 0.549 nan 8.190 nan 0.000 0.490 92 N N -0.373 118.333 118.700 0.009 0.000 2.439 92 N HA -0.067 4.676 4.740 0.004 0.000 0.176 92 N C 1.965 177.489 175.510 0.023 0.000 1.029 92 N CA 0.994 54.052 53.050 0.012 0.000 0.886 92 N CB 0.091 38.584 38.487 0.010 0.000 1.057 92 N HN 0.537 nan 8.380 nan 0.000 0.437 93 S N 0.449 116.166 115.700 0.029 0.000 2.427 93 S HA 0.115 4.587 4.470 0.004 0.000 0.224 93 S C 0.821 175.453 174.600 0.053 0.000 1.047 93 S CA 0.353 58.577 58.200 0.039 0.000 0.953 93 S CB 0.005 63.225 63.200 0.034 0.000 0.824 93 S HN 0.151 nan 8.310 nan 0.000 0.502 94 E N 2.013 122.248 120.200 0.057 0.000 3.269 94 E HA 0.258 4.611 4.350 0.004 0.000 0.221 94 E C -2.188 174.464 176.600 0.087 0.000 1.113 94 E CA -1.937 54.512 56.400 0.082 0.000 1.385 94 E CB 0.860 30.615 29.700 0.092 0.000 1.345 94 E HN 0.332 nan 8.360 nan 0.000 0.435 95 P HA -0.218 nan 4.420 nan 0.000 0.215 95 P C 0.604 177.895 177.300 -0.015 0.000 1.163 95 P CA 1.581 64.646 63.100 -0.058 0.000 0.894 95 P CB 0.048 31.573 31.700 -0.290 0.000 0.791 96 Y N -1.722 118.594 120.300 0.028 0.000 2.490 96 Y HA 0.252 4.805 4.550 0.004 0.000 0.285 96 Y C 2.137 177.942 175.900 -0.160 0.000 1.117 96 Y CA 0.259 58.158 58.100 -0.335 0.000 1.262 96 Y CB -1.045 37.104 38.460 -0.517 0.000 1.043 96 Y HN -0.083 nan 8.280 nan 0.000 0.553 97 A N 0.404 123.307 122.820 0.138 0.000 3.789 97 A HA 0.315 4.638 4.320 0.004 0.000 0.163 97 A C 2.184 179.914 177.584 0.244 0.000 1.580 97 A CA 0.587 52.703 52.037 0.131 0.000 0.919 97 A CB -1.228 17.836 19.000 0.107 0.000 1.117 97 A HN 0.312 nan 8.150 nan 0.000 0.453 98 G N -1.033 107.908 108.800 0.235 0.000 3.181 98 G HA2 0.359 4.321 3.960 0.004 0.000 0.219 98 G HA3 0.359 4.321 3.960 0.004 0.000 0.219 98 G C 0.748 175.806 174.900 0.262 0.000 1.182 98 G CA 0.788 46.090 45.100 0.337 0.000 0.791 98 G HN 0.984 nan 8.290 nan 0.000 0.537 99 G N 0.813 109.755 108.800 0.237 0.000 3.383 99 G HA2 0.234 4.197 3.960 0.004 0.000 0.251 99 G HA3 0.234 4.197 3.960 0.004 0.000 0.251 99 G C 0.716 175.705 174.900 0.148 0.000 1.203 99 G CA -0.823 44.346 45.100 0.115 0.000 0.852 99 G HN 0.412 nan 8.290 nan 0.000 0.531 100 W N -0.118 121.255 121.300 0.121 0.000 2.034 100 W HA 0.480 5.140 4.660 0.001 0.000 0.357 100 W C -0.123 176.359 176.519 -0.061 0.000 1.326 100 W CA -0.717 56.656 57.345 0.046 0.000 1.318 100 W CB 0.381 29.904 29.460 0.106 0.000 1.193 100 W HN -0.002 nan 8.180 nan 0.000 0.620 101 I N 0.222 120.727 120.570 -0.109 0.000 3.632 101 I HA 0.204 4.376 4.170 0.004 0.000 0.246 101 I C 0.105 176.190 176.117 -0.053 0.000 1.125 101 I CA 0.101 61.277 61.300 -0.207 0.000 1.519 101 I CB 0.025 38.013 38.000 -0.021 0.000 1.555 101 I HN 0.335 nan 8.210 nan 0.000 0.452 102 F N 0.062 120.082 119.950 0.117 0.000 2.675 102 F HA 0.719 5.248 4.527 0.003 0.000 0.324 102 F C -1.010 174.973 175.800 0.305 0.000 1.106 102 F CA -1.297 56.824 58.000 0.202 0.000 0.970 102 F CB 0.971 39.995 39.000 0.040 0.000 1.385 102 F HN -0.330 nan 8.300 nan 0.000 0.489 103 K N 1.686 122.345 120.400 0.432 0.000 2.378 103 K HA 0.616 4.938 4.320 0.004 0.000 0.252 103 K C -1.529 175.232 176.600 0.269 0.000 0.931 103 K CA -0.757 55.660 56.287 0.216 0.000 0.794 103 K CB 2.494 35.072 32.500 0.130 0.000 1.181 103 K HN 0.463 nan 8.250 nan 0.000 0.425 104 I N 2.223 122.919 120.570 0.210 0.000 2.530 104 I HA 0.302 4.474 4.170 0.004 0.000 0.297 104 I C -0.464 175.758 176.117 0.174 0.000 1.011 104 I CA -0.709 60.716 61.300 0.210 0.000 1.107 104 I CB 1.921 40.050 38.000 0.215 0.000 1.285 104 I HN 0.548 nan 8.210 nan 0.000 0.436 105 K N 4.926 125.405 120.400 0.131 0.000 2.464 105 K HA 0.616 4.938 4.320 0.004 0.000 0.252 105 K C -0.436 176.213 176.600 0.081 0.000 1.000 105 K CA -0.423 55.936 56.287 0.120 0.000 0.951 105 K CB 1.314 33.866 32.500 0.086 0.000 1.183 105 K HN 0.758 nan 8.250 nan 0.000 0.445 106 A N 2.071 124.933 122.820 0.070 0.000 2.483 106 A HA 0.094 4.416 4.320 0.004 0.000 0.238 106 A C 0.826 178.421 177.584 0.019 0.000 1.070 106 A CA 0.324 52.366 52.037 0.008 0.000 0.770 106 A CB 0.258 19.217 19.000 -0.069 0.000 1.008 106 A HN 0.874 nan 8.150 nan 0.000 0.497 107 S N -0.471 115.233 115.700 0.006 0.000 2.540 107 S HA 0.240 4.712 4.470 0.004 0.000 0.222 107 S C -0.142 174.459 174.600 0.002 0.000 1.008 107 S CA 0.419 58.624 58.200 0.009 0.000 0.939 107 S CB 0.234 63.439 63.200 0.008 0.000 0.865 107 S HN 0.758 nan 8.310 nan 0.000 0.499 108 D N 0.992 121.387 120.400 -0.009 0.000 2.319 108 D HA 0.215 4.858 4.640 0.004 0.000 0.237 108 D C -0.372 175.910 176.300 -0.029 0.000 1.353 108 D CA -0.104 53.889 54.000 -0.012 0.000 0.992 108 D CB 1.428 42.222 40.800 -0.010 0.000 1.368 108 D HN 0.154 nan 8.370 nan 0.000 0.564 109 E N 0.609 120.794 120.200 -0.025 0.000 2.489 109 E HA -0.027 4.325 4.350 0.004 0.000 0.193 109 E C 1.651 178.233 176.600 -0.030 0.000 1.057 109 E CA 0.178 56.552 56.400 -0.043 0.000 0.866 109 E CB 0.434 30.122 29.700 -0.019 0.000 0.916 109 E HN 0.453 nan 8.360 nan 0.000 0.500 110 S N 0.446 116.136 115.700 -0.017 0.000 2.474 110 S HA -0.109 4.364 4.470 0.004 0.000 0.235 110 S C 1.539 176.129 174.600 -0.016 0.000 0.997 110 S CA 0.632 58.825 58.200 -0.011 0.000 0.949 110 S CB -0.031 63.166 63.200 -0.005 0.000 0.766 110 S HN 0.220 nan 8.310 nan 0.000 0.517 111 E N 0.759 120.942 120.200 -0.028 0.000 2.481 111 E HA 0.169 4.522 4.350 0.004 0.000 0.195 111 E C 1.370 177.944 176.600 -0.043 0.000 1.047 111 E CA 0.130 56.511 56.400 -0.031 0.000 0.867 111 E CB -0.223 29.456 29.700 -0.034 0.000 0.858 111 E HN 0.579 nan 8.360 nan 0.000 0.513 112 L N 1.015 122.204 121.223 -0.056 0.000 2.456 112 L HA -0.133 4.209 4.340 0.004 0.000 0.224 112 L C 1.716 178.576 176.870 -0.017 0.000 1.148 112 L CA 0.610 55.414 54.840 -0.060 0.000 0.825 112 L CB -0.139 41.883 42.059 -0.061 0.000 0.937 112 L HN 0.047 nan 8.230 nan 0.000 0.450 113 E N -0.723 119.472 120.200 -0.008 0.000 2.442 113 E HA -0.001 4.351 4.350 0.004 0.000 0.195 113 E C 2.039 178.645 176.600 0.009 0.000 1.030 113 E CA 0.332 56.735 56.400 0.006 0.000 0.869 113 E CB 0.133 29.836 29.700 0.005 0.000 0.857 113 E HN 0.255 nan 8.360 nan 0.000 0.505 114 S N 0.512 116.213 115.700 0.002 0.000 2.607 114 S HA 0.100 4.573 4.470 0.004 0.000 0.224 114 S C 0.847 175.459 174.600 0.019 0.000 0.969 114 S CA 0.171 58.375 58.200 0.007 0.000 0.927 114 S CB 0.016 63.216 63.200 -0.000 0.000 0.772 114 S HN 0.141 nan 8.310 nan 0.000 0.533 115 L N 2.487 123.723 121.223 0.021 0.000 2.282 115 L HA 0.426 4.768 4.340 0.004 0.000 0.288 115 L C -0.634 176.282 176.870 0.077 0.000 1.033 115 L CA -0.964 53.904 54.840 0.046 0.000 0.807 115 L CB 0.917 42.987 42.059 0.017 0.000 1.209 115 L HN 0.013 nan 8.230 nan 0.000 0.423 116 L N 2.080 123.377 121.223 0.123 0.000 2.475 116 L HA 0.247 4.589 4.340 0.004 0.000 0.253 116 L C 0.588 177.562 176.870 0.174 0.000 1.198 116 L CA -0.119 54.802 54.840 0.135 0.000 0.814 116 L CB 0.001 42.154 42.059 0.156 0.000 1.134 116 L HN 0.598 nan 8.230 nan 0.000 0.478 117 D N -0.007 120.476 120.400 0.139 0.000 2.496 117 D HA 0.351 4.993 4.640 0.004 0.000 0.283 117 D C 0.913 177.316 176.300 0.172 0.000 1.214 117 D CA 0.057 54.148 54.000 0.152 0.000 1.089 117 D CB 0.158 41.012 40.800 0.090 0.000 1.141 117 D HN 0.464 nan 8.370 nan 0.000 0.580 118 A N -0.255 122.648 122.820 0.139 0.000 1.834 118 A HA -0.135 4.188 4.320 0.004 0.000 0.216 118 A C 2.055 179.637 177.584 -0.003 0.000 1.203 118 A CA 3.159 55.249 52.037 0.088 0.000 0.621 118 A CB -1.700 17.342 19.000 0.070 0.000 0.841 118 A HN 0.754 nan 8.150 nan 0.000 0.446 119 T N -2.388 112.171 114.554 0.007 0.000 3.215 119 T HA 0.441 4.793 4.350 0.004 0.000 0.254 119 T C 1.291 175.983 174.700 -0.012 0.000 1.149 119 T CA 0.890 62.982 62.100 -0.013 0.000 1.042 119 T CB 0.080 68.942 68.868 -0.011 0.000 0.966 119 T HN 0.543 nan 8.240 nan 0.000 0.534 120 A N -0.086 122.742 122.820 0.013 0.000 2.132 120 A HA 0.251 4.573 4.320 0.004 0.000 0.213 120 A C 1.805 179.399 177.584 0.017 0.000 1.154 120 A CA 0.183 52.231 52.037 0.018 0.000 0.753 120 A CB -0.575 18.455 19.000 0.049 0.000 0.826 120 A HN 0.551 nan 8.150 nan 0.000 0.469 121 Y N 0.284 120.484 120.300 -0.167 0.000 2.389 121 Y HA 0.045 4.597 4.550 0.005 0.000 0.292 121 Y C 2.181 177.960 175.900 -0.202 0.000 1.117 121 Y CA 1.115 59.071 58.100 -0.241 0.000 1.195 121 Y CB 0.163 38.298 38.460 -0.541 0.000 1.076 121 Y HN 0.267 nan 8.280 nan 0.000 0.548 122 E N 0.377 120.499 120.200 -0.130 0.000 2.097 122 E HA -0.259 4.093 4.350 0.004 0.000 0.196 122 E C 2.238 178.731 176.600 -0.177 0.000 1.000 122 E CA 1.398 57.709 56.400 -0.149 0.000 0.804 122 E CB -0.447 29.207 29.700 -0.077 0.000 0.740 122 E HN 0.533 nan 8.360 nan 0.000 0.454 123 A N 0.663 123.401 122.820 -0.137 0.000 2.066 123 A HA -0.086 4.236 4.320 0.004 0.000 0.218 123 A C 2.102 179.589 177.584 -0.161 0.000 1.157 123 A CA 0.593 52.559 52.037 -0.119 0.000 0.670 123 A CB -0.239 18.717 19.000 -0.073 0.000 0.804 123 A HN 0.191 nan 8.150 nan 0.000 0.453 124 L N -0.744 120.333 121.223 -0.243 0.000 2.313 124 L HA 0.131 4.474 4.340 0.004 0.000 0.214 124 L C 1.909 178.559 176.870 -0.366 0.000 1.119 124 L CA 1.226 55.892 54.840 -0.290 0.000 0.809 124 L CB -0.285 41.572 42.059 -0.337 0.000 0.933 124 L HN 0.367 nan 8.230 nan 0.000 0.449 125 L N -1.195 119.756 121.223 -0.453 0.000 2.270 125 L HA -0.022 4.320 4.340 0.004 0.000 0.210 125 L C 1.702 178.432 176.870 -0.232 0.000 1.104 125 L CA 0.335 54.924 54.840 -0.418 0.000 0.804 125 L CB -0.198 41.573 42.059 -0.479 0.000 0.937 125 L HN 0.155 nan 8.230 nan 0.000 0.450 126 E N -0.015 120.078 120.200 -0.178 0.000 2.512 126 E HA -0.121 4.231 4.350 0.004 0.000 0.195 126 E C 1.091 177.639 176.600 -0.086 0.000 1.083 126 E CA 0.322 56.657 56.400 -0.107 0.000 0.873 126 E CB -0.028 29.621 29.700 -0.086 0.000 0.897 126 E HN 0.317 nan 8.360 nan 0.000 0.514 127 D N -0.190 120.148 120.400 -0.103 0.000 2.262 127 D HA -0.025 4.618 4.640 0.004 0.000 0.212 127 D C 0.845 177.118 176.300 -0.046 0.000 0.964 127 D CA 0.426 54.385 54.000 -0.069 0.000 0.875 127 D CB 0.220 40.975 40.800 -0.075 0.000 0.996 127 D HN 0.263 nan 8.370 nan 0.000 0.497 128 E N 0.000 120.168 120.200 -0.053 0.000 2.725 128 E HA 0.000 4.352 4.350 0.004 0.000 0.291 128 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 128 E CB 0.000 29.715 29.700 0.025 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440