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 1e5p_1_C DATA FIRST_RESID 5 DATA SEQUENCE ELQGKWYTIV IAADNLEKIE EGGPLRFYFR HIDcYKNcSE XEITFYVITN DATA SEQUENCE NQcSKTTVIG YLKGNGTYET QFEGNNIFQP LYITSDKIFF TNKNXDRAGQ DATA SEQUENCE ETNXIVVAGK GNALTPEENE ILVQFAHEKK IPVENILNIL ATDTcPE 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.648 176.600 0.081 0.000 1.382 5 E CA 0.000 56.429 56.400 0.048 0.000 0.976 5 E CB 0.000 29.720 29.700 0.034 0.000 0.812 6 L N 2.170 123.438 121.223 0.074 0.000 2.607 6 L HA 0.353 4.692 4.340 -0.002 0.000 0.228 6 L C 0.698 177.724 176.870 0.259 0.000 1.123 6 L CA 0.559 55.454 54.840 0.092 0.000 0.890 6 L CB -0.235 41.809 42.059 -0.025 0.000 1.103 6 L HN 0.192 nan 8.230 nan 0.000 0.468 7 Q N 0.137 120.040 119.800 0.170 0.000 2.395 7 Q HA 0.431 4.770 4.340 -0.002 0.000 0.271 7 Q C 0.438 176.497 176.000 0.098 0.000 1.026 7 Q CA 0.937 56.809 55.803 0.115 0.000 0.900 7 Q CB 0.517 29.273 28.738 0.030 0.000 1.266 7 Q HN 0.304 nan 8.270 nan 0.000 0.430 8 G N 2.132 110.842 108.800 -0.150 0.000 2.334 8 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.315 8 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.315 8 G C -1.684 172.703 174.900 -0.855 0.000 1.284 8 G CA -0.632 44.208 45.100 -0.433 0.000 0.985 8 G HN 0.679 nan 8.290 nan 0.000 0.504 9 K N -0.415 119.546 120.400 -0.732 0.000 2.297 9 K HA 0.566 4.885 4.320 -0.002 0.000 0.286 9 K C -1.133 174.997 176.600 -0.783 0.000 1.053 9 K CA -0.466 55.494 56.287 -0.545 0.000 0.940 9 K CB 0.534 32.849 32.500 -0.308 0.000 1.019 9 K HN 0.470 nan 8.250 nan 0.000 0.475 10 W N 3.012 124.157 121.300 -0.259 0.000 3.127 10 W HA 0.353 5.012 4.660 -0.001 0.000 0.330 10 W C -1.232 175.158 176.519 -0.214 0.000 1.187 10 W CA -0.654 56.609 57.345 -0.136 0.000 1.198 10 W CB 1.166 30.671 29.460 0.075 0.000 1.408 10 W HN 0.413 nan 8.180 nan 0.000 0.529 11 Y N 0.098 120.634 120.300 0.393 0.000 2.598 11 Y HA 0.569 5.118 4.550 -0.001 0.000 0.340 11 Y C 0.466 176.474 175.900 0.180 0.000 1.038 11 Y CA -1.307 56.974 58.100 0.302 0.000 1.100 11 Y CB 1.764 40.347 38.460 0.205 0.000 1.281 11 Y HN 0.063 nan 8.280 nan 0.000 0.488 12 T N 3.437 118.185 114.554 0.325 0.000 2.749 12 T HA 0.215 4.564 4.350 -0.002 0.000 0.295 12 T C 0.953 175.696 174.700 0.072 0.000 0.936 12 T CA -0.215 61.904 62.100 0.031 0.000 1.060 12 T CB 0.330 69.185 68.868 -0.021 0.000 0.904 12 T HN 0.390 nan 8.240 nan 0.000 0.500 13 I N 3.316 123.880 120.570 -0.010 0.000 2.512 13 I HA 0.123 4.292 4.170 -0.002 0.000 0.247 13 I C 1.052 177.151 176.117 -0.031 0.000 1.094 13 I CA 0.939 62.239 61.300 0.000 0.000 1.427 13 I CB -0.638 37.351 38.000 -0.018 0.000 1.149 13 I HN 0.439 nan 8.210 nan 0.000 0.438 14 V N -0.531 119.335 119.914 -0.080 0.000 2.925 14 V HA 0.658 4.778 4.120 -0.002 0.000 0.311 14 V C -0.933 175.105 176.094 -0.093 0.000 1.104 14 V CA -0.771 61.488 62.300 -0.068 0.000 0.954 14 V CB 2.983 34.778 31.823 -0.046 0.000 1.022 14 V HN 0.070 nan 8.190 nan 0.000 0.427 15 I N 3.219 123.742 120.570 -0.078 0.000 2.582 15 I HA 0.887 5.056 4.170 -0.002 0.000 0.292 15 I C 0.007 176.097 176.117 -0.045 0.000 1.066 15 I CA -0.827 60.426 61.300 -0.078 0.000 1.053 15 I CB 2.152 40.083 38.000 -0.116 0.000 1.241 15 I HN 1.038 nan 8.210 nan 0.000 0.421 16 A N 4.451 127.258 122.820 -0.021 0.000 2.414 16 A HA 0.990 5.309 4.320 -0.002 0.000 0.306 16 A C -1.074 176.510 177.584 -0.001 0.000 1.054 16 A CA -0.473 51.562 52.037 -0.004 0.000 0.724 16 A CB 1.849 20.862 19.000 0.022 0.000 1.267 16 A HN 0.880 nan 8.150 nan 0.000 0.418 17 A N 1.254 124.072 122.820 -0.003 0.000 2.587 17 A HA 0.669 4.988 4.320 -0.002 0.000 0.293 17 A C 0.056 177.645 177.584 0.008 0.000 1.087 17 A CA -0.004 52.033 52.037 0.000 0.000 0.692 17 A CB 0.956 19.943 19.000 -0.023 0.000 1.291 17 A HN 0.895 nan 8.150 nan 0.000 0.407 18 D N 0.065 120.474 120.400 0.016 0.000 2.234 18 D HA -0.072 4.567 4.640 -0.002 0.000 0.205 18 D C 0.103 176.409 176.300 0.009 0.000 0.962 18 D CA 1.105 55.116 54.000 0.018 0.000 0.855 18 D CB -0.377 40.438 40.800 0.025 0.000 0.951 18 D HN 0.503 nan 8.370 nan 0.000 0.500 19 N N 0.449 119.150 118.700 0.001 0.000 2.801 19 N HA 0.174 4.913 4.740 -0.002 0.000 0.235 19 N C 0.515 176.015 175.510 -0.017 0.000 1.069 19 N CA -0.424 52.623 53.050 -0.006 0.000 0.946 19 N CB 1.400 39.883 38.487 -0.007 0.000 1.212 19 N HN -0.087 nan 8.380 nan 0.000 0.509 20 L N 2.005 123.220 121.223 -0.013 0.000 2.081 20 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 20 L C 2.129 178.983 176.870 -0.027 0.000 1.080 20 L CA 1.902 56.730 54.840 -0.019 0.000 0.754 20 L CB -0.199 41.854 42.059 -0.010 0.000 0.893 20 L HN 0.473 nan 8.230 nan 0.000 0.433 21 E N -0.631 119.555 120.200 -0.023 0.000 2.204 21 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 21 E C 1.993 178.569 176.600 -0.040 0.000 0.990 21 E CA 0.961 57.346 56.400 -0.025 0.000 0.821 21 E CB -0.015 29.675 29.700 -0.017 0.000 0.750 21 E HN 0.291 nan 8.360 nan 0.000 0.477 22 K N -0.054 120.315 120.400 -0.051 0.000 2.209 22 K HA -0.084 4.235 4.320 -0.002 0.000 0.204 22 K C 1.986 178.513 176.600 -0.122 0.000 1.048 22 K CA 1.327 57.567 56.287 -0.079 0.000 0.940 22 K CB -0.139 32.313 32.500 -0.080 0.000 0.729 22 K HN 0.491 nan 8.250 nan 0.000 0.451 23 I N -2.360 118.144 120.570 -0.111 0.000 4.082 23 I HA 0.202 4.371 4.170 -0.002 0.000 0.337 23 I C 0.237 176.295 176.117 -0.098 0.000 1.352 23 I CA -0.383 60.830 61.300 -0.144 0.000 1.097 23 I CB 0.354 38.267 38.000 -0.145 0.000 1.048 23 I HN -0.263 nan 8.210 nan 0.000 0.393 24 E N 2.921 123.086 120.200 -0.058 0.000 2.392 24 E HA 0.156 4.505 4.350 -0.002 0.000 0.256 24 E C -0.289 176.303 176.600 -0.013 0.000 1.145 24 E CA -0.087 56.295 56.400 -0.029 0.000 0.929 24 E CB 0.617 30.308 29.700 -0.015 0.000 0.998 24 E HN 0.355 nan 8.360 nan 0.000 0.442 25 E N -0.182 120.028 120.200 0.016 0.000 2.652 25 E HA 0.041 4.390 4.350 -0.002 0.000 0.255 25 E C 0.772 177.395 176.600 0.038 0.000 0.952 25 E CA 0.962 57.392 56.400 0.049 0.000 0.947 25 E CB 0.030 29.766 29.700 0.060 0.000 0.912 25 E HN 0.796 nan 8.360 nan 0.000 0.489 26 G N 2.509 111.342 108.800 0.054 0.000 2.195 26 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.246 26 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.246 26 G C 0.553 175.467 174.900 0.023 0.000 0.984 26 G CA -0.268 44.859 45.100 0.045 0.000 0.633 26 G HN 0.818 nan 8.290 nan 0.000 0.525 27 G N 0.487 109.286 108.800 -0.002 0.000 2.503 27 G HA2 0.582 4.541 3.960 -0.002 0.000 0.257 27 G HA3 0.582 4.541 3.960 -0.002 0.000 0.257 27 G C -0.363 174.510 174.900 -0.044 0.000 1.214 27 G CA -0.219 44.861 45.100 -0.033 0.000 0.839 27 G HN 0.157 nan 8.290 nan 0.000 0.559 28 P HA -0.017 nan 4.420 nan 0.000 0.229 28 P C 1.053 178.291 177.300 -0.104 0.000 1.160 28 P CA 0.744 63.819 63.100 -0.042 0.000 0.777 28 P CB 0.315 31.977 31.700 -0.063 0.000 0.814 29 L N -0.799 120.255 121.223 -0.281 0.000 2.818 29 L HA 0.286 4.625 4.340 -0.002 0.000 0.243 29 L C 1.399 177.652 176.870 -1.028 0.000 1.185 29 L CA -0.329 54.067 54.840 -0.741 0.000 0.988 29 L CB -0.093 41.679 42.059 -0.479 0.000 1.292 29 L HN -0.183 nan 8.230 nan 0.000 0.519 30 R N 1.293 121.461 120.500 -0.554 0.000 3.266 30 R HA 0.190 4.529 4.340 -0.002 0.000 0.224 30 R C -0.857 175.199 176.300 -0.407 0.000 1.525 30 R CA -0.529 55.305 56.100 -0.443 0.000 1.364 30 R CB -0.098 30.060 30.300 -0.237 0.000 1.276 30 R HN -0.105 nan 8.270 nan 0.000 0.660 31 F N 2.768 122.592 119.950 -0.210 0.000 2.467 31 F HA 0.161 4.687 4.527 -0.002 0.000 0.362 31 F C -0.099 175.621 175.800 -0.133 0.000 1.090 31 F CA -0.404 57.508 58.000 -0.147 0.000 1.202 31 F CB 0.387 39.248 39.000 -0.230 0.000 1.113 31 F HN 0.253 nan 8.300 nan 0.000 0.541 32 Y N 3.752 124.346 120.300 0.490 0.000 2.593 32 Y HA 0.339 4.889 4.550 -0.001 0.000 0.331 32 Y C -0.087 176.162 175.900 0.582 0.000 0.986 32 Y CA -1.008 57.366 58.100 0.456 0.000 1.262 32 Y CB -0.064 38.625 38.460 0.382 0.000 1.098 32 Y HN 0.319 nan 8.280 nan 0.000 0.506 33 F N 2.868 123.008 119.950 0.316 0.000 2.539 33 F HA 0.151 4.677 4.527 -0.002 0.000 0.340 33 F C 1.374 177.312 175.800 0.230 0.000 1.185 33 F CA -0.048 58.087 58.000 0.226 0.000 1.333 33 F CB 0.743 39.809 39.000 0.111 0.000 1.152 33 F HN 0.466 nan 8.300 nan 0.000 0.602 34 R N -0.171 120.482 120.500 0.255 0.000 2.562 34 R HA 0.144 4.484 4.340 -0.002 0.000 0.191 34 R C -0.541 175.826 176.300 0.110 0.000 0.835 34 R CA 0.035 56.203 56.100 0.113 0.000 1.036 34 R CB 0.073 30.452 30.300 0.132 0.000 1.437 34 R HN 0.763 nan 8.270 nan 0.000 0.654 35 H N -1.088 117.985 119.070 0.006 0.000 3.068 35 H HA 0.550 5.105 4.556 -0.002 0.000 0.342 35 H C -1.501 173.858 175.328 0.051 0.000 1.284 35 H CA -0.469 55.608 56.048 0.047 0.000 1.181 35 H CB 1.648 31.389 29.762 -0.034 0.000 1.898 35 H HN -0.118 nan 8.280 nan 0.000 0.540 36 I N 3.160 123.710 120.570 -0.034 0.000 2.498 36 I HA 0.312 4.481 4.170 -0.002 0.000 0.290 36 I C -1.026 175.136 176.117 0.075 0.000 1.032 36 I CA -0.644 60.688 61.300 0.054 0.000 1.073 36 I CB 1.881 39.932 38.000 0.084 0.000 1.251 36 I HN 0.470 nan 8.210 nan 0.000 0.426 37 D N 4.884 125.343 120.400 0.099 0.000 2.457 37 D HA 0.433 5.072 4.640 -0.002 0.000 0.240 37 D C -1.294 174.949 176.300 -0.095 0.000 1.041 37 D CA -0.229 53.774 54.000 0.005 0.000 0.861 37 D CB 2.782 43.568 40.800 -0.024 0.000 1.394 37 D HN 0.363 nan 8.370 nan 0.000 0.473 38 c N 1.696 120.173 118.600 -0.205 0.000 2.456 38 c HA 0.563 5.132 4.570 -0.002 0.000 0.325 38 c C -0.769 173.114 174.090 -0.345 0.000 1.217 38 c CA -0.573 55.675 56.329 -0.136 0.000 1.687 38 c CB 0.057 42.547 42.510 -0.032 0.000 2.270 38 c HN 0.512 nan 8.230 nan 0.000 0.499 39 Y N 1.381 121.730 120.300 0.081 0.000 2.499 39 Y HA 0.458 5.007 4.550 -0.002 0.000 0.347 39 Y C 0.415 176.359 175.900 0.073 0.000 0.987 39 Y CA -0.855 57.286 58.100 0.069 0.000 1.044 39 Y CB 1.004 39.501 38.460 0.062 0.000 1.245 39 Y HN 0.562 nan 8.280 nan 0.000 0.461 40 K N 2.915 123.439 120.400 0.207 0.000 3.419 40 K HA -0.349 3.970 4.320 -0.002 0.000 0.272 40 K C -0.381 176.284 176.600 0.108 0.000 0.973 40 K CA 0.853 57.223 56.287 0.137 0.000 0.749 40 K CB -1.372 31.209 32.500 0.134 0.000 1.403 40 K HN 1.015 nan 8.250 nan 0.000 0.456 41 N N -1.463 117.288 118.700 0.085 0.000 2.740 41 N HA -0.233 4.507 4.740 -0.002 0.000 0.248 41 N C -0.126 175.444 175.510 0.099 0.000 1.062 41 N CA 1.097 54.190 53.050 0.072 0.000 0.704 41 N CB -1.268 37.253 38.487 0.058 0.000 0.968 41 N HN 0.734 nan 8.380 nan 0.000 0.547 42 c N -0.027 118.645 118.600 0.121 0.000 4.114 42 c HA -0.228 4.341 4.570 -0.002 0.000 0.300 42 c C 1.815 176.062 174.090 0.261 0.000 1.423 42 c CA 0.905 57.340 56.329 0.177 0.000 2.034 42 c CB -2.355 40.248 42.510 0.154 0.000 1.299 42 c HN 0.746 nan 8.230 nan 0.000 0.727 43 S N -1.731 114.093 115.700 0.206 0.000 2.527 43 S HA 0.192 4.662 4.470 -0.002 0.000 0.222 43 S C 0.321 175.083 174.600 0.270 0.000 0.985 43 S CA 0.744 59.048 58.200 0.174 0.000 0.921 43 S CB 0.455 63.714 63.200 0.099 0.000 0.772 43 S HN 0.848 nan 8.310 nan 0.000 0.529 47 I N 3.207 123.703 120.570 -0.124 0.000 2.378 47 I HA 0.398 4.567 4.170 -0.002 0.000 0.291 47 I C -0.299 175.664 176.117 -0.256 0.000 0.992 47 I CA -0.532 60.600 61.300 -0.279 0.000 1.154 47 I CB 2.214 39.874 38.000 -0.567 0.000 1.315 47 I HN 0.371 nan 8.210 nan 0.000 0.448 48 T N 6.699 121.108 114.554 -0.241 0.000 2.797 48 T HA 0.733 5.082 4.350 -0.002 0.000 0.279 48 T C -0.685 173.869 174.700 -0.244 0.000 0.991 48 T CA -0.379 61.538 62.100 -0.304 0.000 0.979 48 T CB 0.893 69.644 68.868 -0.195 0.000 0.943 48 T HN 0.436 nan 8.240 nan 0.000 0.444 49 F N 0.346 120.070 119.950 -0.377 0.000 2.741 49 F HA 0.757 5.283 4.527 -0.002 0.000 0.313 49 F C -2.102 173.597 175.800 -0.169 0.000 1.153 49 F CA -1.751 56.122 58.000 -0.212 0.000 0.931 49 F CB 0.968 39.786 39.000 -0.304 0.000 1.335 49 F HN 0.378 nan 8.300 nan 0.000 0.460 50 Y N 0.582 121.125 120.300 0.404 0.000 2.487 50 Y HA 0.764 5.314 4.550 -0.001 0.000 0.337 50 Y C -0.564 175.678 175.900 0.570 0.000 1.076 50 Y CA -1.113 57.193 58.100 0.343 0.000 1.115 50 Y CB 2.300 40.922 38.460 0.270 0.000 1.235 50 Y HN 0.562 nan 8.280 nan 0.000 0.468 51 V N 4.245 124.532 119.914 0.620 0.000 2.709 51 V HA 0.406 4.526 4.120 -0.002 0.000 0.308 51 V C -0.541 175.793 176.094 0.400 0.000 1.062 51 V CA -0.997 61.623 62.300 0.534 0.000 0.901 51 V CB 2.017 34.141 31.823 0.502 0.000 1.003 51 V HN 0.554 nan 8.190 nan 0.000 0.425 52 I N 3.566 124.347 120.570 0.351 0.000 2.304 52 I HA 0.491 4.660 4.170 -0.002 0.000 0.291 52 I C -0.057 176.159 176.117 0.166 0.000 1.018 52 I CA 0.175 61.607 61.300 0.220 0.000 1.260 52 I CB 1.462 39.567 38.000 0.174 0.000 1.390 52 I HN 0.564 nan 8.210 nan 0.000 0.475 53 T N 5.346 119.979 114.554 0.133 0.000 2.921 53 T HA 0.267 4.616 4.350 -0.002 0.000 0.297 53 T C 0.471 175.213 174.700 0.071 0.000 1.013 53 T CA -0.389 61.769 62.100 0.096 0.000 0.990 53 T CB 1.290 70.218 68.868 0.099 0.000 1.023 53 T HN 0.770 nan 8.240 nan 0.000 0.447 54 N N 2.954 121.686 118.700 0.053 0.000 2.984 54 N HA -0.201 4.538 4.740 -0.002 0.000 0.227 54 N C -0.003 175.528 175.510 0.036 0.000 0.903 54 N CA 1.410 54.484 53.050 0.040 0.000 0.995 54 N CB -1.196 37.316 38.487 0.042 0.000 1.065 54 N HN 0.865 nan 8.380 nan 0.000 0.585 55 N N -0.767 117.957 118.700 0.041 0.000 2.829 55 N HA -0.235 4.504 4.740 -0.002 0.000 0.250 55 N C -0.245 175.282 175.510 0.029 0.000 1.090 55 N CA 1.522 54.590 53.050 0.030 0.000 0.781 55 N CB -1.463 37.035 38.487 0.019 0.000 1.124 55 N HN 0.907 nan 8.380 nan 0.000 0.559 56 Q N -0.031 119.796 119.800 0.045 0.000 2.365 56 Q HA 0.516 4.855 4.340 -0.002 0.000 0.269 56 Q C -0.971 175.075 176.000 0.078 0.000 1.061 56 Q CA -0.594 55.237 55.803 0.047 0.000 0.816 56 Q CB 1.769 30.538 28.738 0.051 0.000 1.325 56 Q HN 0.288 nan 8.270 nan 0.000 0.446 57 c N 2.130 120.773 118.600 0.072 0.000 2.435 57 c HA 0.551 5.120 4.570 -0.002 0.000 0.375 57 c C 0.191 174.439 174.090 0.264 0.000 1.281 57 c CA -0.219 56.197 56.329 0.146 0.000 1.963 57 c CB 0.519 43.011 42.510 -0.029 0.000 2.490 57 c HN 0.690 nan 8.230 nan 0.000 0.557 58 S N 2.745 118.646 115.700 0.336 0.000 2.596 58 S HA 0.399 4.868 4.470 -0.002 0.000 0.318 58 S C -0.631 174.031 174.600 0.103 0.000 1.097 58 S CA -0.540 57.789 58.200 0.215 0.000 1.080 58 S CB 0.326 63.627 63.200 0.167 0.000 0.991 58 S HN 0.766 nan 8.310 nan 0.000 0.471 59 K N 3.079 123.382 120.400 -0.162 0.000 2.234 59 K HA 0.508 4.827 4.320 -0.002 0.000 0.282 59 K C -0.862 175.446 176.600 -0.488 0.000 1.039 59 K CA -0.085 55.815 56.287 -0.644 0.000 0.928 59 K CB 0.758 32.810 32.500 -0.747 0.000 1.039 59 K HN 0.577 nan 8.250 nan 0.000 0.470 60 T N 2.230 116.320 114.554 -0.773 0.000 2.893 60 T HA 0.290 4.639 4.350 -0.002 0.000 0.293 60 T C -1.145 173.007 174.700 -0.914 0.000 1.027 60 T CA -0.637 60.994 62.100 -0.782 0.000 0.988 60 T CB 1.832 70.175 68.868 -0.874 0.000 1.043 60 T HN 0.468 nan 8.240 nan 0.000 0.461 61 T N 2.681 116.923 114.554 -0.520 0.000 2.809 61 T HA 0.641 4.991 4.350 -0.002 0.000 0.284 61 T C -0.056 174.498 174.700 -0.243 0.000 0.992 61 T CA -0.635 61.235 62.100 -0.383 0.000 0.957 61 T CB 0.874 69.600 68.868 -0.237 0.000 0.942 61 T HN 0.607 nan 8.240 nan 0.000 0.439 62 V N 1.635 121.434 119.914 -0.192 0.000 2.960 62 V HA 0.783 4.902 4.120 -0.002 0.000 0.315 62 V C -0.716 175.374 176.094 -0.006 0.000 1.087 62 V CA -1.182 61.083 62.300 -0.059 0.000 0.982 62 V CB 1.769 33.583 31.823 -0.015 0.000 1.039 62 V HN 0.816 nan 8.190 nan 0.000 0.437 63 I N 2.188 122.803 120.570 0.075 0.000 2.406 63 I HA 0.688 4.857 4.170 -0.002 0.000 0.290 63 I C 0.675 176.933 176.117 0.234 0.000 0.999 63 I CA -0.433 60.950 61.300 0.138 0.000 1.124 63 I CB 1.846 39.920 38.000 0.123 0.000 1.289 63 I HN 0.942 nan 8.210 nan 0.000 0.441 64 G N 5.331 114.298 108.800 0.278 0.000 2.356 64 G HA2 0.543 4.502 3.960 -0.002 0.000 0.322 64 G HA3 0.543 4.502 3.960 -0.002 0.000 0.322 64 G C -1.230 173.870 174.900 0.334 0.000 1.125 64 G CA -0.287 44.989 45.100 0.293 0.000 0.885 64 G HN 0.539 nan 8.290 nan 0.000 0.467 65 Y N 1.173 121.592 120.300 0.197 0.000 2.341 65 Y HA 0.633 5.182 4.550 -0.002 0.000 0.337 65 Y C -0.242 175.614 175.900 -0.073 0.000 1.014 65 Y CA -2.250 55.913 58.100 0.106 0.000 1.111 65 Y CB 1.345 39.828 38.460 0.038 0.000 1.194 65 Y HN 0.404 nan 8.280 nan 0.000 0.462 66 L N 4.819 125.955 121.223 -0.145 0.000 2.410 66 L HA 0.323 4.662 4.340 -0.002 0.000 0.273 66 L C -0.684 176.018 176.870 -0.279 0.000 1.152 66 L CA -0.169 54.308 54.840 -0.606 0.000 0.855 66 L CB 0.129 41.859 42.059 -0.548 0.000 1.129 66 L HN 0.598 nan 8.230 nan 0.000 0.463 67 K N 3.483 123.685 120.400 -0.331 0.000 2.139 67 K HA 0.435 4.754 4.320 -0.002 0.000 0.243 67 K C 1.053 177.565 176.600 -0.147 0.000 0.983 67 K CA 0.049 56.241 56.287 -0.157 0.000 0.890 67 K CB 1.078 33.499 32.500 -0.132 0.000 1.090 67 K HN 0.733 nan 8.250 nan 0.000 0.445 68 G N 1.473 110.224 108.800 -0.082 0.000 2.469 68 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.220 68 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.220 68 G C 0.910 175.767 174.900 -0.073 0.000 1.136 68 G CA 1.118 46.178 45.100 -0.067 0.000 0.759 68 G HN 0.704 nan 8.290 nan 0.000 0.562 69 N N 0.257 118.910 118.700 -0.077 0.000 2.521 69 N HA 0.231 4.971 4.740 -0.002 0.000 0.188 69 N C 1.522 176.980 175.510 -0.086 0.000 1.146 69 N CA 1.057 54.066 53.050 -0.068 0.000 0.893 69 N CB -0.237 38.218 38.487 -0.054 0.000 0.975 69 N HN 0.578 nan 8.380 nan 0.000 0.451 70 G N -1.201 107.519 108.800 -0.134 0.000 2.195 70 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.246 70 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.246 70 G C 0.218 174.999 174.900 -0.198 0.000 0.984 70 G CA 0.551 45.564 45.100 -0.145 0.000 0.633 70 G HN 0.844 nan 8.290 nan 0.000 0.525 71 T N -1.713 112.706 114.554 -0.224 0.000 2.927 71 T HA 0.708 5.058 4.350 -0.002 0.000 0.281 71 T C -0.283 174.122 174.700 -0.491 0.000 0.998 71 T CA -0.676 61.283 62.100 -0.236 0.000 1.019 71 T CB 2.084 70.861 68.868 -0.151 0.000 1.061 71 T HN 0.326 nan 8.240 nan 0.000 0.518 72 Y N -0.246 119.703 120.300 -0.586 0.000 2.409 72 Y HA 0.528 5.077 4.550 -0.001 0.000 0.339 72 Y C 0.612 176.019 175.900 -0.822 0.000 1.033 72 Y CA -0.939 56.662 58.100 -0.831 0.000 1.094 72 Y CB 1.891 39.475 38.460 -1.460 0.000 1.210 72 Y HN 0.696 nan 8.280 nan 0.000 0.456 73 E N 0.993 120.766 120.200 -0.711 0.000 2.212 73 E HA 0.567 4.916 4.350 -0.002 0.000 0.268 73 E C -1.095 175.217 176.600 -0.480 0.000 0.902 73 E CA -0.801 55.241 56.400 -0.596 0.000 0.779 73 E CB 2.482 31.775 29.700 -0.680 0.000 1.172 73 E HN 0.501 nan 8.360 nan 0.000 0.409 74 T N 1.574 116.127 114.554 -0.002 0.000 2.932 74 T HA 0.168 4.518 4.350 -0.002 0.000 0.318 74 T C -1.583 173.238 174.700 0.202 0.000 1.265 74 T CA -0.646 61.551 62.100 0.162 0.000 1.036 74 T CB 1.391 70.402 68.868 0.239 0.000 1.209 74 T HN 0.343 nan 8.240 nan 0.000 0.484 75 Q N 2.290 122.227 119.800 0.229 0.000 2.279 75 Q HA 0.640 4.979 4.340 -0.002 0.000 0.256 75 Q C -1.332 174.852 176.000 0.307 0.000 0.937 75 Q CA -0.419 55.514 55.803 0.216 0.000 0.933 75 Q CB 1.157 30.001 28.738 0.177 0.000 1.189 75 Q HN 0.519 nan 8.270 nan 0.000 0.417 76 F N 2.002 122.018 119.950 0.108 0.000 2.775 76 F HA 0.067 4.593 4.527 -0.002 0.000 0.339 76 F C -0.933 174.948 175.800 0.135 0.000 1.159 76 F CA -0.525 57.555 58.000 0.135 0.000 1.145 76 F CB 1.083 40.188 39.000 0.175 0.000 1.408 76 F HN 0.554 nan 8.300 nan 0.000 0.597 77 E N 3.623 123.481 120.200 -0.569 0.000 2.269 77 E HA -0.147 4.202 4.350 -0.002 0.000 0.223 77 E C 0.519 177.058 176.600 -0.101 0.000 1.244 77 E CA 1.696 57.876 56.400 -0.367 0.000 0.713 77 E CB -1.305 28.143 29.700 -0.421 0.000 1.178 77 E HN 1.625 nan 8.360 nan 0.000 0.370 78 G N -0.108 108.667 108.800 -0.041 0.000 2.416 78 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.203 78 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.203 78 G C -0.602 174.340 174.900 0.071 0.000 1.227 78 G CA -0.250 44.861 45.100 0.018 0.000 1.041 78 G HN 0.232 nan 8.290 nan 0.000 0.546 79 N N 1.070 119.818 118.700 0.081 0.000 2.361 79 N HA 0.603 5.342 4.740 -0.002 0.000 0.302 79 N C -0.902 174.678 175.510 0.117 0.000 1.074 79 N CA -0.856 52.257 53.050 0.104 0.000 0.850 79 N CB 1.335 39.873 38.487 0.085 0.000 1.228 79 N HN 0.565 nan 8.380 nan 0.000 0.491 80 N N 1.429 120.213 118.700 0.140 0.000 2.258 80 N HA 0.461 5.200 4.740 -0.002 0.000 0.299 80 N C -1.259 174.344 175.510 0.156 0.000 1.047 80 N CA -0.352 52.799 53.050 0.168 0.000 0.814 80 N CB 2.290 40.906 38.487 0.215 0.000 1.413 80 N HN 0.351 nan 8.380 nan 0.000 0.478 81 I N 3.058 123.712 120.570 0.141 0.000 2.420 81 I HA 0.358 4.527 4.170 -0.002 0.000 0.282 81 I C -0.829 175.382 176.117 0.156 0.000 1.019 81 I CA -0.765 60.574 61.300 0.064 0.000 1.130 81 I CB 0.358 38.369 38.000 0.018 0.000 1.262 81 I HN 0.432 nan 8.210 nan 0.000 0.454 82 F N 4.328 124.303 119.950 0.041 0.000 2.611 82 F HA 0.837 5.363 4.527 -0.001 0.000 0.324 82 F C -0.770 175.136 175.800 0.177 0.000 1.061 82 F CA -0.840 57.205 58.000 0.075 0.000 0.954 82 F CB 1.648 40.647 39.000 -0.002 0.000 1.301 82 F HN 0.393 nan 8.300 nan 0.000 0.482 83 Q N 1.250 121.284 119.800 0.391 0.000 2.438 83 Q HA 0.395 4.734 4.340 -0.002 0.000 0.272 83 Q C -3.151 173.005 176.000 0.261 0.000 0.994 83 Q CA -2.147 53.830 55.803 0.291 0.000 0.887 83 Q CB 3.053 31.862 28.738 0.119 0.000 1.432 83 Q HN 0.432 nan 8.270 nan 0.000 0.392 84 P HA 0.099 nan 4.420 nan 0.000 0.271 84 P C -0.256 176.964 177.300 -0.133 0.000 1.216 84 P CA 0.243 63.202 63.100 -0.235 0.000 0.771 84 P CB 0.655 32.174 31.700 -0.302 0.000 0.864 85 L N 1.888 122.999 121.223 -0.188 0.000 2.316 85 L HA 0.222 4.561 4.340 -0.002 0.000 0.207 85 L C 0.246 177.124 176.870 0.014 0.000 1.070 85 L CA 0.728 55.433 54.840 -0.224 0.000 0.820 85 L CB 0.030 41.649 42.059 -0.733 0.000 0.992 85 L HN 0.339 nan 8.230 nan 0.000 0.466 86 Y N 0.063 120.301 120.300 -0.103 0.000 2.442 86 Y HA 0.576 5.125 4.550 -0.002 0.000 0.330 86 Y C -1.360 174.565 175.900 0.042 0.000 1.100 86 Y CA -1.470 56.630 58.100 0.000 0.000 1.034 86 Y CB 1.307 39.765 38.460 -0.004 0.000 1.285 86 Y HN -0.175 nan 8.280 nan 0.000 0.440 87 I N 5.356 125.553 120.570 -0.622 0.000 2.545 87 I HA 0.624 4.793 4.170 -0.002 0.000 0.292 87 I C -0.540 175.256 176.117 -0.534 0.000 1.040 87 I CA -0.687 60.342 61.300 -0.450 0.000 1.068 87 I CB 2.476 40.305 38.000 -0.286 0.000 1.251 87 I HN 0.718 nan 8.210 nan 0.000 0.424 88 T N -0.305 114.100 114.554 -0.248 0.000 2.901 88 T HA 0.250 4.599 4.350 -0.002 0.000 0.293 88 T C 0.947 175.676 174.700 0.047 0.000 1.084 88 T CA -0.151 61.888 62.100 -0.102 0.000 1.008 88 T CB 1.667 70.544 68.868 0.015 0.000 1.170 88 T HN 0.608 nan 8.240 nan 0.000 0.509 89 S N 0.226 115.966 115.700 0.068 0.000 2.419 89 S HA -0.153 4.316 4.470 -0.002 0.000 0.235 89 S C 0.831 175.535 174.600 0.174 0.000 1.019 89 S CA 1.621 59.885 58.200 0.106 0.000 0.982 89 S CB -0.665 62.568 63.200 0.055 0.000 0.789 89 S HN 0.758 nan 8.310 nan 0.000 0.490 90 D N 0.455 120.965 120.400 0.184 0.000 2.422 90 D HA 0.308 4.947 4.640 -0.002 0.000 0.218 90 D C 0.278 176.793 176.300 0.360 0.000 1.047 90 D CA 0.558 54.674 54.000 0.193 0.000 0.885 90 D CB 0.321 41.195 40.800 0.124 0.000 1.035 90 D HN 0.268 nan 8.370 nan 0.000 0.502 91 K N 0.445 121.020 120.400 0.292 0.000 2.502 91 K HA 0.535 4.854 4.320 -0.002 0.000 0.257 91 K C -0.893 175.647 176.600 -0.099 0.000 0.938 91 K CA -0.523 55.843 56.287 0.132 0.000 0.819 91 K CB 2.922 35.448 32.500 0.043 0.000 1.333 91 K HN -0.111 nan 8.250 nan 0.000 0.434 92 I N 2.084 122.422 120.570 -0.387 0.000 2.447 92 I HA 0.348 4.517 4.170 -0.002 0.000 0.287 92 I C -0.869 174.976 176.117 -0.454 0.000 1.023 92 I CA -0.833 60.153 61.300 -0.524 0.000 1.083 92 I CB 0.990 38.424 38.000 -0.945 0.000 1.245 92 I HN 0.318 nan 8.210 nan 0.000 0.434 93 F N 6.020 125.777 119.950 -0.322 0.000 2.391 93 F HA 0.486 5.013 4.527 -0.001 0.000 0.359 93 F C -0.212 175.381 175.800 -0.346 0.000 1.122 93 F CA -0.352 57.541 58.000 -0.179 0.000 1.120 93 F CB 0.570 39.596 39.000 0.044 0.000 1.142 93 F HN 0.171 nan 8.300 nan 0.000 0.483 94 F N 0.820 120.735 119.950 -0.059 0.000 2.492 94 F HA 0.527 5.053 4.527 -0.002 0.000 0.327 94 F C 0.492 176.255 175.800 -0.062 0.000 1.079 94 F CA -0.799 57.161 58.000 -0.067 0.000 0.967 94 F CB 2.067 41.008 39.000 -0.098 0.000 1.169 94 F HN 0.235 nan 8.300 nan 0.000 0.472 95 T N 2.644 117.307 114.554 0.181 0.000 2.855 95 T HA 0.377 4.726 4.350 -0.002 0.000 0.281 95 T C -1.081 173.730 174.700 0.186 0.000 1.007 95 T CA -0.558 61.606 62.100 0.107 0.000 1.009 95 T CB 0.669 69.548 68.868 0.019 0.000 0.983 95 T HN 0.737 nan 8.240 nan 0.000 0.455 96 N N 3.391 122.176 118.700 0.143 0.000 2.287 96 N HA 0.333 5.072 4.740 -0.002 0.000 0.289 96 N C -1.609 173.975 175.510 0.123 0.000 1.066 96 N CA -0.619 52.530 53.050 0.165 0.000 0.841 96 N CB 1.902 40.465 38.487 0.126 0.000 1.599 96 N HN 0.525 nan 8.380 nan 0.000 0.476 97 K N 2.801 123.276 120.400 0.124 0.000 2.425 97 K HA 0.245 4.564 4.320 -0.002 0.000 0.259 97 K C -0.750 175.910 176.600 0.100 0.000 0.978 97 K CA -0.707 55.635 56.287 0.092 0.000 0.883 97 K CB 0.752 33.294 32.500 0.071 0.000 1.110 97 K HN 0.560 nan 8.250 nan 0.000 0.436 101 R N 0.415 120.911 120.500 -0.006 0.000 2.105 101 R HA 0.126 4.465 4.340 -0.002 0.000 0.239 101 R C 1.873 178.174 176.300 0.001 0.000 1.135 101 R CA 2.564 58.662 56.100 -0.002 0.000 0.967 101 R CB -0.990 29.305 30.300 -0.010 0.000 0.861 101 R HN 0.532 nan 8.270 nan 0.000 0.442 102 A N -1.361 121.458 122.820 -0.001 0.000 2.119 102 A HA 0.221 4.540 4.320 -0.002 0.000 0.217 102 A C 1.615 179.202 177.584 0.005 0.000 1.153 102 A CA 1.094 53.131 52.037 0.001 0.000 0.692 102 A CB -0.469 18.530 19.000 -0.001 0.000 0.799 102 A HN 0.620 nan 8.150 nan 0.000 0.458 103 G N -1.508 107.296 108.800 0.008 0.000 2.179 103 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.220 103 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.220 103 G C 0.190 175.097 174.900 0.012 0.000 0.990 103 G CA 0.268 45.375 45.100 0.012 0.000 0.646 103 G HN 0.863 nan 8.290 nan 0.000 0.517 104 Q N 0.667 120.473 119.800 0.009 0.000 2.297 104 Q HA 0.476 4.815 4.340 -0.002 0.000 0.267 104 Q C -0.227 175.782 176.000 0.015 0.000 1.006 104 Q CA 0.041 55.849 55.803 0.009 0.000 0.896 104 Q CB 0.428 29.169 28.738 0.004 0.000 1.186 104 Q HN 0.325 nan 8.270 nan 0.000 0.392 105 E N 2.473 122.683 120.200 0.018 0.000 2.197 105 E HA 0.286 4.635 4.350 -0.002 0.000 0.281 105 E C -1.419 175.195 176.600 0.023 0.000 0.995 105 E CA -0.224 56.191 56.400 0.024 0.000 0.808 105 E CB 1.539 31.255 29.700 0.026 0.000 1.093 105 E HN 0.554 nan 8.360 nan 0.000 0.394 106 T N 4.783 119.354 114.554 0.029 0.000 2.786 106 T HA 0.440 4.789 4.350 -0.002 0.000 0.283 106 T C -0.418 174.305 174.700 0.038 0.000 0.992 106 T CA -0.923 61.192 62.100 0.025 0.000 0.954 106 T CB 0.621 69.497 68.868 0.014 0.000 0.934 106 T HN 0.361 nan 8.240 nan 0.000 0.440 110 V N 6.376 126.305 119.914 0.024 0.000 2.487 110 V HA 0.493 4.613 4.120 -0.002 0.000 0.298 110 V C -0.388 175.633 176.094 -0.121 0.000 1.028 110 V CA -0.761 61.491 62.300 -0.080 0.000 0.860 110 V CB 2.148 33.870 31.823 -0.169 0.000 0.991 110 V HN 0.381 nan 8.190 nan 0.000 0.427 111 V N 4.442 124.219 119.914 -0.227 0.000 2.328 111 V HA 0.702 4.821 4.120 -0.002 0.000 0.278 111 V C 0.564 176.455 176.094 -0.339 0.000 1.021 111 V CA -0.415 61.656 62.300 -0.381 0.000 0.838 111 V CB 1.390 32.916 31.823 -0.495 0.000 0.999 111 V HN 0.985 nan 8.190 nan 0.000 0.447 112 A N 4.048 126.659 122.820 -0.348 0.000 2.304 112 A HA 0.947 5.266 4.320 -0.002 0.000 0.301 112 A C 0.447 178.045 177.584 0.023 0.000 1.132 112 A CA 0.233 52.127 52.037 -0.238 0.000 0.819 112 A CB 1.176 19.972 19.000 -0.339 0.000 1.094 112 A HN 1.116 nan 8.150 nan 0.000 0.492 113 G N 0.058 109.053 108.800 0.326 0.000 2.682 113 G HA2 0.483 4.442 3.960 -0.002 0.000 0.290 113 G HA3 0.483 4.442 3.960 -0.002 0.000 0.290 113 G C -0.159 174.994 174.900 0.421 0.000 1.425 113 G CA -0.545 44.805 45.100 0.416 0.000 0.807 113 G HN 0.407 nan 8.290 nan 0.000 0.482 114 K N -0.460 120.073 120.400 0.222 0.000 2.418 114 K HA 0.210 4.529 4.320 -0.002 0.000 0.195 114 K C 1.575 178.303 176.600 0.214 0.000 1.035 114 K CA 1.041 57.394 56.287 0.109 0.000 1.003 114 K CB 0.867 33.338 32.500 -0.047 0.000 0.793 114 K HN 1.121 nan 8.250 nan 0.000 0.494 115 G N 1.240 110.141 108.800 0.168 0.000 3.345 115 G HA2 -0.220 3.740 3.960 -0.002 0.000 0.199 115 G HA3 -0.220 3.740 3.960 -0.002 0.000 0.199 115 G C -0.145 174.772 174.900 0.028 0.000 1.057 115 G CA -0.259 44.879 45.100 0.062 0.000 0.865 115 G HN 0.411 nan 8.290 nan 0.000 0.449 116 N N 1.750 120.474 118.700 0.041 0.000 2.415 116 N HA 0.568 5.307 4.740 -0.002 0.000 0.248 116 N C 0.431 175.961 175.510 0.032 0.000 1.271 116 N CA 0.473 53.541 53.050 0.029 0.000 0.913 116 N CB 0.700 39.208 38.487 0.034 0.000 1.129 116 N HN 0.908 nan 8.380 nan 0.000 0.444 117 A N 0.855 123.690 122.820 0.024 0.000 2.406 117 A HA 0.293 4.612 4.320 -0.002 0.000 0.243 117 A C 0.424 178.029 177.584 0.034 0.000 1.082 117 A CA -0.634 51.417 52.037 0.023 0.000 0.786 117 A CB -0.160 18.852 19.000 0.019 0.000 1.029 117 A HN 0.701 nan 8.150 nan 0.000 0.495 118 L N 1.488 122.731 121.223 0.034 0.000 2.453 118 L HA 0.173 4.512 4.340 -0.002 0.000 0.272 118 L C 1.467 178.374 176.870 0.062 0.000 1.182 118 L CA -0.211 54.664 54.840 0.057 0.000 0.858 118 L CB 0.631 42.729 42.059 0.065 0.000 1.120 118 L HN 1.019 nan 8.230 nan 0.000 0.474 119 T N 0.174 114.775 114.554 0.078 0.000 2.726 119 T HA 0.148 4.497 4.350 -0.002 0.000 0.294 119 T C -1.837 172.898 174.700 0.057 0.000 1.013 119 T CA -1.404 60.733 62.100 0.062 0.000 0.996 119 T CB 0.720 69.628 68.868 0.067 0.000 1.016 119 T HN 0.357 nan 8.240 nan 0.000 0.529 120 P HA -0.032 nan 4.420 nan 0.000 0.216 120 P C 1.496 178.809 177.300 0.022 0.000 1.153 120 P CA 1.121 64.237 63.100 0.026 0.000 0.848 120 P CB 0.038 31.748 31.700 0.016 0.000 0.787 121 E N -0.369 119.845 120.200 0.023 0.000 2.106 121 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 121 E C 1.937 178.546 176.600 0.015 0.000 0.984 121 E CA 0.947 57.348 56.400 0.002 0.000 0.806 121 E CB -0.293 29.407 29.700 0.001 0.000 0.750 121 E HN 0.418 nan 8.360 nan 0.000 0.458 122 E N 0.694 120.952 120.200 0.098 0.000 2.110 122 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 122 E C 1.764 178.492 176.600 0.214 0.000 0.988 122 E CA 0.930 57.469 56.400 0.230 0.000 0.804 122 E CB -0.097 29.792 29.700 0.315 0.000 0.745 122 E HN 0.244 nan 8.360 nan 0.000 0.458 123 N N 0.307 119.078 118.700 0.118 0.000 2.166 123 N HA -0.201 4.538 4.740 -0.002 0.000 0.186 123 N C 1.812 177.333 175.510 0.019 0.000 1.019 123 N CA 0.978 54.076 53.050 0.080 0.000 0.856 123 N CB 0.049 38.563 38.487 0.045 0.000 0.993 123 N HN 0.044 nan 8.380 nan 0.000 0.426 124 E N 1.349 121.534 120.200 -0.025 0.000 2.072 124 E HA -0.085 4.264 4.350 -0.002 0.000 0.191 124 E C 1.705 178.198 176.600 -0.179 0.000 0.985 124 E CA 0.998 57.345 56.400 -0.089 0.000 0.801 124 E CB -0.214 29.433 29.700 -0.088 0.000 0.750 124 E HN 0.332 nan 8.360 nan 0.000 0.452 125 I N 0.564 120.994 120.570 -0.233 0.000 2.151 125 I HA -0.287 3.882 4.170 -0.002 0.000 0.243 125 I C 2.554 178.421 176.117 -0.416 0.000 1.080 125 I CA 1.118 62.115 61.300 -0.506 0.000 1.339 125 I CB -0.348 37.250 38.000 -0.670 0.000 1.039 125 I HN 0.255 nan 8.210 nan 0.000 0.409 126 L N 0.378 121.604 121.223 0.004 0.000 2.046 126 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 126 L C 2.584 179.467 176.870 0.022 0.000 1.077 126 L CA 1.520 56.491 54.840 0.218 0.000 0.747 126 L CB -0.110 42.127 42.059 0.297 0.000 0.896 126 L HN 0.065 nan 8.230 nan 0.000 0.432 127 V N -0.077 119.772 119.914 -0.109 0.000 2.343 127 V HA -0.312 3.807 4.120 -0.002 0.000 0.247 127 V C 2.456 178.292 176.094 -0.430 0.000 1.051 127 V CA 1.835 63.964 62.300 -0.285 0.000 1.036 127 V CB -0.534 31.138 31.823 -0.251 0.000 0.654 127 V HN 0.557 nan 8.190 nan 0.000 0.451 128 Q N -1.071 118.546 119.800 -0.305 0.000 2.124 128 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 128 Q C 2.205 178.132 176.000 -0.121 0.000 0.977 128 Q CA 1.619 57.283 55.803 -0.232 0.000 0.850 128 Q CB -0.229 28.308 28.738 -0.336 0.000 0.901 128 Q HN 0.553 nan 8.270 nan 0.000 0.429 129 F N 0.666 120.563 119.950 -0.089 0.000 2.134 129 F HA -0.122 4.404 4.527 -0.002 0.000 0.299 129 F C 2.393 178.185 175.800 -0.013 0.000 1.097 129 F CA 0.886 58.864 58.000 -0.036 0.000 1.264 129 F CB -0.997 37.997 39.000 -0.009 0.000 1.001 129 F HN 0.052 nan 8.300 nan 0.000 0.479 130 A N -0.672 122.225 122.820 0.128 0.000 1.933 130 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 130 A C 2.069 179.714 177.584 0.102 0.000 1.175 130 A CA 1.761 53.836 52.037 0.063 0.000 0.628 130 A CB -0.938 18.045 19.000 -0.029 0.000 0.814 130 A HN 0.377 nan 8.150 nan 0.000 0.444 131 H N -0.415 118.694 119.070 0.064 0.000 2.321 131 H HA -0.107 4.448 4.556 -0.001 0.000 0.300 131 H C 2.054 177.412 175.328 0.049 0.000 1.087 131 H CA 1.594 57.666 56.048 0.039 0.000 1.319 131 H CB -0.423 29.346 29.762 0.011 0.000 1.379 131 H HN 0.801 nan 8.280 nan 0.000 0.501 132 E N 1.032 121.351 120.200 0.197 0.000 2.150 132 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 132 E C 1.124 177.797 176.600 0.122 0.000 0.985 132 E CA 0.993 57.480 56.400 0.146 0.000 0.814 132 E CB 0.172 29.972 29.700 0.166 0.000 0.752 132 E HN 0.107 nan 8.360 nan 0.000 0.466 133 K N 0.602 121.079 120.400 0.128 0.000 2.404 133 K HA 0.123 4.442 4.320 -0.002 0.000 0.194 133 K C -0.233 176.416 176.600 0.082 0.000 1.023 133 K CA 0.123 56.466 56.287 0.094 0.000 1.094 133 K CB 0.331 32.885 32.500 0.090 0.000 0.841 133 K HN 0.061 nan 8.250 nan 0.000 0.523 134 K N 0.539 120.995 120.400 0.093 0.000 3.162 134 K HA -0.190 4.129 4.320 -0.002 0.000 0.268 134 K C -0.888 175.755 176.600 0.072 0.000 1.062 134 K CA 0.523 56.857 56.287 0.078 0.000 0.769 134 K CB -1.877 30.656 32.500 0.055 0.000 1.274 134 K HN 0.197 nan 8.250 nan 0.000 0.478 135 I N 1.117 121.738 120.570 0.086 0.000 2.382 135 I HA 0.232 4.401 4.170 -0.002 0.000 0.286 135 I C -2.110 174.053 176.117 0.076 0.000 1.002 135 I CA -2.565 58.776 61.300 0.068 0.000 1.135 135 I CB 1.495 39.531 38.000 0.060 0.000 1.288 135 I HN -0.156 nan 8.210 nan 0.000 0.448 136 P HA -0.010 nan 4.420 nan 0.000 0.264 136 P C 1.009 178.342 177.300 0.055 0.000 1.193 136 P CA -0.015 63.124 63.100 0.066 0.000 0.763 136 P CB 0.819 32.545 31.700 0.044 0.000 0.810 137 V N 3.343 123.298 119.914 0.067 0.000 2.594 137 V HA -0.231 3.888 4.120 -0.002 0.000 0.253 137 V C 2.082 178.192 176.094 0.027 0.000 1.069 137 V CA 2.280 64.601 62.300 0.035 0.000 1.082 137 V CB -1.185 30.668 31.823 0.051 0.000 0.680 137 V HN 0.709 nan 8.190 nan 0.000 0.469 138 E N -0.286 119.933 120.200 0.031 0.000 2.427 138 E HA -0.144 4.205 4.350 -0.002 0.000 0.196 138 E C 1.330 177.939 176.600 0.015 0.000 1.028 138 E CA 1.068 57.480 56.400 0.021 0.000 0.864 138 E CB -0.415 29.298 29.700 0.021 0.000 0.813 138 E HN 0.709 nan 8.360 nan 0.000 0.514 139 N N 0.683 119.393 118.700 0.016 0.000 2.313 139 N HA 0.174 4.913 4.740 -0.002 0.000 0.207 139 N C -0.426 175.086 175.510 0.003 0.000 1.141 139 N CA -0.187 52.868 53.050 0.008 0.000 0.830 139 N CB 0.369 38.862 38.487 0.010 0.000 1.008 139 N HN 0.194 nan 8.380 nan 0.000 0.481 140 I N 2.397 122.971 120.570 0.006 0.000 2.322 140 I HA 0.164 4.333 4.170 -0.002 0.000 0.292 140 I C -0.430 175.686 176.117 -0.003 0.000 1.060 140 I CA -0.172 61.130 61.300 0.003 0.000 1.309 140 I CB 0.646 38.652 38.000 0.009 0.000 1.415 140 I HN -0.136 nan 8.210 nan 0.000 0.492 141 L N 6.840 128.055 121.223 -0.014 0.000 2.322 141 L HA 0.449 4.788 4.340 -0.002 0.000 0.281 141 L C -0.162 176.699 176.870 -0.015 0.000 1.014 141 L CA -0.749 54.083 54.840 -0.014 0.000 0.815 141 L CB 1.077 43.121 42.059 -0.024 0.000 1.247 141 L HN 0.501 nan 8.230 nan 0.000 0.421 142 N N 4.221 122.920 118.700 -0.002 0.000 2.437 142 N HA 0.248 4.987 4.740 -0.002 0.000 0.243 142 N C 0.562 176.084 175.510 0.020 0.000 1.041 142 N CA -0.076 52.976 53.050 0.004 0.000 0.940 142 N CB 1.725 40.217 38.487 0.010 0.000 1.133 142 N HN 0.684 nan 8.380 nan 0.000 0.506 143 I N -0.561 120.025 120.570 0.027 0.000 4.082 143 I HA 0.149 4.318 4.170 -0.002 0.000 0.337 143 I C 1.384 177.607 176.117 0.177 0.000 1.352 143 I CA -0.202 61.146 61.300 0.079 0.000 1.097 143 I CB 0.272 38.278 38.000 0.010 0.000 1.048 143 I HN 0.134 nan 8.210 nan 0.000 0.393 144 L N 2.574 123.872 121.223 0.125 0.000 2.079 144 L HA -0.034 4.305 4.340 -0.002 0.000 0.210 144 L C 2.626 179.542 176.870 0.075 0.000 1.081 144 L CA 2.255 57.173 54.840 0.129 0.000 0.752 144 L CB -0.707 41.383 42.059 0.052 0.000 0.896 144 L HN 0.371 nan 8.230 nan 0.000 0.433 145 A N -1.512 121.337 122.820 0.048 0.000 2.076 145 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 145 A C 2.106 179.699 177.584 0.015 0.000 1.160 145 A CA 1.922 53.967 52.037 0.015 0.000 0.653 145 A CB -1.157 17.850 19.000 0.012 0.000 0.801 145 A HN 0.618 nan 8.150 nan 0.000 0.455 146 T N -2.986 111.610 114.554 0.069 0.000 3.144 146 T HA 0.098 4.447 4.350 -0.002 0.000 0.249 146 T C 0.259 174.903 174.700 -0.094 0.000 1.089 146 T CA 0.313 62.444 62.100 0.051 0.000 0.989 146 T CB -0.188 68.764 68.868 0.140 0.000 0.992 146 T HN 0.231 nan 8.240 nan 0.000 0.540 147 D N 3.240 123.550 120.400 -0.149 0.000 2.435 147 D HA 0.080 4.719 4.640 -0.002 0.000 0.230 147 D C 1.131 177.220 176.300 -0.351 0.000 1.215 147 D CA 0.018 53.712 54.000 -0.510 0.000 0.947 147 D CB 0.698 41.389 40.800 -0.181 0.000 1.048 147 D HN 0.444 nan 8.370 nan 0.000 0.512 148 T N -0.431 113.898 114.554 -0.374 0.000 3.163 148 T HA 0.162 4.512 4.350 -0.002 0.000 0.252 148 T C 0.967 175.495 174.700 -0.286 0.000 1.056 148 T CA -0.512 61.440 62.100 -0.247 0.000 0.947 148 T CB -0.669 68.097 68.868 -0.170 0.000 1.016 148 T HN 0.230 nan 8.240 nan 0.000 0.554 149 c N 2.476 120.825 118.600 -0.419 0.000 2.422 149 c HA 0.544 5.113 4.570 -0.002 0.000 0.364 149 c C -1.919 171.896 174.090 -0.458 0.000 1.251 149 c CA -1.482 54.500 56.329 -0.579 0.000 2.441 149 c CB 0.645 42.527 42.510 -1.047 0.000 2.393 149 c HN 0.349 nan 8.230 nan 0.000 0.606 150 P HA 0.057 nan 4.420 nan 0.000 0.266 150 P C 0.240 177.517 177.300 -0.039 0.000 1.195 150 P CA 0.274 63.279 63.100 -0.158 0.000 0.768 150 P CB 0.335 32.006 31.700 -0.048 0.000 0.838 151 E N 0.000 120.221 120.200 0.036 0.000 2.725 151 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 151 E CA 0.000 56.479 56.400 0.132 0.000 0.976 151 E CB 0.000 29.760 29.700 0.101 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440