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 1tr7_1_B DATA FIRST_RESID 1 DATA SEQUENCE FACKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFCHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.685 175.800 -0.192 0.000 0.967 1 F CA 0.000 57.884 58.000 -0.193 0.000 1.383 1 F CB 0.000 38.945 39.000 -0.092 0.000 1.145 2 A N 3.497 125.701 122.820 -1.027 0.000 2.602 2 A HA 0.901 5.225 4.320 0.006 0.000 0.290 2 A C -1.623 175.494 177.584 -0.778 0.000 1.114 2 A CA -0.628 51.061 52.037 -0.579 0.000 0.683 2 A CB 1.446 20.331 19.000 -0.191 0.000 1.281 2 A HN 0.964 nan 8.150 nan 0.000 0.416 3 C N -0.135 119.016 119.300 -0.248 0.000 2.971 3 C HA 0.941 5.404 4.460 0.006 0.000 0.310 3 C C -0.370 174.731 174.990 0.185 0.000 1.285 3 C CA -0.623 58.352 59.018 -0.072 0.000 1.593 3 C CB 1.867 29.679 27.740 0.120 0.000 2.076 3 C HN 1.110 nan 8.230 nan 0.000 0.472 4 K N -0.489 120.047 120.400 0.227 0.000 2.555 4 K HA 0.764 5.088 4.320 0.006 0.000 0.279 4 K C -0.793 175.973 176.600 0.277 0.000 0.986 4 K CA -0.399 56.052 56.287 0.272 0.000 0.880 4 K CB 1.237 33.846 32.500 0.181 0.000 1.474 4 K HN 0.714 nan 8.250 nan 0.000 0.433 5 T N -2.467 112.244 114.554 0.263 0.000 2.912 5 T HA 0.511 4.865 4.350 0.006 0.000 0.280 5 T C 1.134 175.986 174.700 0.253 0.000 0.989 5 T CA -0.387 61.848 62.100 0.225 0.000 0.995 5 T CB 1.491 70.484 68.868 0.208 0.000 1.077 5 T HN 0.692 nan 8.240 nan 0.000 0.531 6 A N 0.607 123.590 122.820 0.272 0.000 2.121 6 A HA 0.009 4.333 4.320 0.006 0.000 0.218 6 A C 1.810 179.466 177.584 0.120 0.000 1.154 6 A CA 1.120 53.289 52.037 0.221 0.000 0.679 6 A CB -1.141 18.002 19.000 0.238 0.000 0.795 6 A HN 0.915 nan 8.150 nan 0.000 0.458 7 N N -1.246 117.529 118.700 0.123 0.000 2.322 7 N HA 0.320 5.064 4.740 0.006 0.000 0.194 7 N C 0.902 176.458 175.510 0.078 0.000 1.126 7 N CA 0.470 53.574 53.050 0.090 0.000 0.845 7 N CB 0.362 38.908 38.487 0.098 0.000 0.976 7 N HN 0.530 nan 8.380 nan 0.000 0.475 8 G N 0.218 109.071 108.800 0.089 0.000 2.157 8 G HA2 -0.258 3.705 3.960 0.006 0.000 0.239 8 G HA3 -0.258 3.705 3.960 0.006 0.000 0.239 8 G C 0.110 175.064 174.900 0.091 0.000 0.982 8 G CA -0.049 45.093 45.100 0.071 0.000 0.650 8 G HN 0.280 nan 8.290 nan 0.000 0.527 9 T N 1.501 116.133 114.554 0.130 0.000 2.814 9 T HA 0.603 4.957 4.350 0.006 0.000 0.297 9 T C 0.577 175.384 174.700 0.178 0.000 0.956 9 T CA 0.652 62.838 62.100 0.142 0.000 1.123 9 T CB 1.610 70.583 68.868 0.174 0.000 0.902 9 T HN 1.308 nan 8.240 nan 0.000 0.528 10 A N 4.070 126.969 122.820 0.132 0.000 2.312 10 A HA 0.720 5.044 4.320 0.006 0.000 0.326 10 A C -0.136 177.520 177.584 0.120 0.000 1.172 10 A CA -0.772 51.349 52.037 0.139 0.000 0.821 10 A CB 0.333 19.387 19.000 0.089 0.000 1.166 10 A HN 0.880 nan 8.150 nan 0.000 0.493 11 I N 4.331 125.001 120.570 0.167 0.000 2.339 11 I HA 0.325 4.498 4.170 0.006 0.000 0.290 11 I C -1.960 174.255 176.117 0.164 0.000 0.994 11 I CA -2.043 59.317 61.300 0.099 0.000 1.191 11 I CB 2.091 40.138 38.000 0.079 0.000 1.343 11 I HN 0.527 nan 8.210 nan 0.000 0.458 12 P HA 0.224 nan 4.420 nan 0.000 0.277 12 P C 0.004 177.314 177.300 0.017 0.000 1.271 12 P CA -0.448 62.663 63.100 0.020 0.000 0.795 12 P CB 0.912 32.586 31.700 -0.043 0.000 1.101 13 I N 0.173 120.753 120.570 0.016 0.000 3.076 13 I HA -0.122 4.051 4.170 0.006 0.000 0.321 13 I C 1.754 177.672 176.117 -0.332 0.000 1.216 13 I CA 2.150 63.437 61.300 -0.021 0.000 1.460 13 I CB -0.936 37.064 38.000 -0.000 0.000 1.313 13 I HN 0.846 nan 8.210 nan 0.000 0.546 14 G N 3.410 111.753 108.800 -0.761 0.000 2.195 14 G HA2 -0.012 3.952 3.960 0.006 0.000 0.246 14 G HA3 -0.012 3.952 3.960 0.006 0.000 0.246 14 G C 0.608 174.889 174.900 -1.031 0.000 0.984 14 G CA -0.170 44.034 45.100 -1.493 0.000 0.633 14 G HN 1.725 nan 8.290 nan 0.000 0.525 15 G N -1.443 106.702 108.800 -1.092 0.000 2.698 15 G HA2 0.525 4.489 3.960 0.006 0.000 0.225 15 G HA3 0.525 4.489 3.960 0.006 0.000 0.225 15 G C 0.877 175.261 174.900 -0.859 0.000 1.345 15 G CA 0.792 44.954 45.100 -1.563 0.000 0.871 15 G HN 2.704 nan 8.290 nan 0.000 0.540 16 G N -2.420 105.954 108.800 -0.709 0.000 2.332 16 G HA2 0.635 4.599 3.960 0.006 0.000 0.265 16 G HA3 0.635 4.599 3.960 0.006 0.000 0.265 16 G C -0.572 174.082 174.900 -0.410 0.000 1.329 16 G CA 0.718 45.560 45.100 -0.430 0.000 0.949 16 G HN 2.032 nan 8.290 nan 0.000 0.476 17 S N -0.883 114.628 115.700 -0.314 0.000 2.570 17 S HA 0.955 5.429 4.470 0.006 0.000 0.286 17 S C -0.236 174.220 174.600 -0.240 0.000 1.099 17 S CA 0.219 58.243 58.200 -0.293 0.000 0.913 17 S CB 1.681 64.783 63.200 -0.163 0.000 1.085 17 S HN 2.031 nan 8.310 nan 0.000 0.480 18 A N 2.235 124.928 122.820 -0.212 0.000 2.574 18 A HA 0.727 5.051 4.320 0.006 0.000 0.297 18 A C -1.573 176.113 177.584 0.170 0.000 1.062 18 A CA -0.934 51.101 52.037 -0.004 0.000 0.686 18 A CB 1.019 20.047 19.000 0.048 0.000 1.285 18 A HN 0.643 nan 8.150 nan 0.000 0.403 19 N N 0.442 119.273 118.700 0.219 0.000 2.455 19 N HA 0.514 5.258 4.740 0.006 0.000 0.280 19 N C -0.988 174.721 175.510 0.332 0.000 1.055 19 N CA -0.124 53.097 53.050 0.285 0.000 0.961 19 N CB 1.773 40.394 38.487 0.224 0.000 1.121 19 N HN 0.354 nan 8.380 nan 0.000 0.476 20 V N 3.212 123.307 119.914 0.302 0.000 2.444 20 V HA 0.305 4.429 4.120 0.006 0.000 0.294 20 V C -0.962 175.233 176.094 0.169 0.000 1.022 20 V CA -0.731 61.726 62.300 0.262 0.000 0.850 20 V CB 0.634 32.587 31.823 0.216 0.000 0.992 20 V HN 0.487 nan 8.190 nan 0.000 0.426 21 Y N 3.927 124.327 120.300 0.167 0.000 2.335 21 Y HA 0.592 5.145 4.550 0.005 0.000 0.339 21 Y C 0.267 176.221 175.900 0.090 0.000 0.987 21 Y CA -0.662 57.525 58.100 0.145 0.000 1.140 21 Y CB 1.983 40.502 38.460 0.098 0.000 1.173 21 Y HN 0.551 nan 8.280 nan 0.000 0.486 22 V N 1.205 121.215 119.914 0.159 0.000 2.513 22 V HA 0.563 4.687 4.120 0.006 0.000 0.299 22 V C -0.407 175.731 176.094 0.073 0.000 1.035 22 V CA -1.177 61.171 62.300 0.080 0.000 0.889 22 V CB 1.588 33.415 31.823 0.008 0.000 0.988 22 V HN 0.637 nan 8.190 nan 0.000 0.440 23 N N 3.963 122.694 118.700 0.052 0.000 2.520 23 N HA 0.575 5.319 4.740 0.006 0.000 0.273 23 N C -0.701 174.813 175.510 0.005 0.000 1.155 23 N CA -0.005 53.067 53.050 0.037 0.000 0.967 23 N CB 1.429 39.935 38.487 0.032 0.000 1.092 23 N HN 0.721 nan 8.380 nan 0.000 0.457 24 L N 0.797 122.023 121.223 0.004 0.000 2.354 24 L HA 0.566 4.910 4.340 0.006 0.000 0.264 24 L C 0.396 177.263 176.870 -0.005 0.000 1.008 24 L CA -1.381 53.446 54.840 -0.021 0.000 0.819 24 L CB 1.558 43.594 42.059 -0.038 0.000 1.339 24 L HN 0.409 nan 8.230 nan 0.000 0.420 25 A N 2.730 125.543 122.820 -0.011 0.000 2.573 25 A HA 0.162 4.486 4.320 0.006 0.000 0.250 25 A C -1.531 176.070 177.584 0.030 0.000 1.049 25 A CA -0.552 51.492 52.037 0.011 0.000 0.767 25 A CB -0.424 18.585 19.000 0.016 0.000 0.965 25 A HN 0.615 nan 8.150 nan 0.000 0.514 26 P HA 0.028 nan 4.420 nan 0.000 0.229 26 P C -0.100 177.234 177.300 0.057 0.000 1.160 26 P CA 0.849 63.975 63.100 0.045 0.000 0.777 26 P CB 0.065 31.787 31.700 0.037 0.000 0.814 27 V N 0.330 120.279 119.914 0.058 0.000 2.569 27 V HA 0.283 4.407 4.120 0.006 0.000 0.301 27 V C -0.468 175.672 176.094 0.077 0.000 1.044 27 V CA -0.742 61.596 62.300 0.064 0.000 0.874 27 V CB 2.811 34.662 31.823 0.047 0.000 1.002 27 V HN -0.336 nan 8.190 nan 0.000 0.424 28 V N 4.651 124.629 119.914 0.106 0.000 2.447 28 V HA 0.432 4.556 4.120 0.006 0.000 0.292 28 V C -0.015 176.134 176.094 0.092 0.000 1.021 28 V CA -0.805 61.569 62.300 0.124 0.000 0.850 28 V CB 1.719 33.675 31.823 0.222 0.000 1.005 28 V HN 0.852 nan 8.190 nan 0.000 0.426 29 N N 2.114 120.851 118.700 0.062 0.000 2.444 29 N HA 0.284 5.028 4.740 0.006 0.000 0.255 29 N C -0.017 175.509 175.510 0.026 0.000 1.255 29 N CA -0.298 52.772 53.050 0.034 0.000 0.933 29 N CB 1.870 40.374 38.487 0.027 0.000 1.143 29 N HN 0.393 nan 8.380 nan 0.000 0.453 30 V N 0.861 120.773 119.914 -0.002 0.000 2.694 30 V HA 0.125 4.248 4.120 0.006 0.000 0.306 30 V C 1.522 177.622 176.094 0.011 0.000 1.054 30 V CA 1.301 63.595 62.300 -0.010 0.000 1.161 30 V CB 0.213 32.021 31.823 -0.024 0.000 0.916 30 V HN 1.056 nan 8.190 nan 0.000 0.490 31 G N 3.487 112.299 108.800 0.019 0.000 2.175 31 G HA2 -0.205 3.759 3.960 0.006 0.000 0.244 31 G HA3 -0.205 3.759 3.960 0.006 0.000 0.244 31 G C 0.048 174.973 174.900 0.042 0.000 0.982 31 G CA 0.243 45.359 45.100 0.027 0.000 0.641 31 G HN 0.669 nan 8.290 nan 0.000 0.527 32 Q N -0.149 119.687 119.800 0.059 0.000 2.348 32 Q HA 0.518 4.862 4.340 0.006 0.000 0.271 32 Q C -0.295 175.772 176.000 0.111 0.000 1.067 32 Q CA -0.730 55.118 55.803 0.075 0.000 0.839 32 Q CB 1.247 30.028 28.738 0.072 0.000 1.354 32 Q HN 0.417 nan 8.270 nan 0.000 0.447 33 N N 0.823 119.590 118.700 0.111 0.000 2.499 33 N HA 0.294 5.037 4.740 0.006 0.000 0.281 33 N C -1.241 174.333 175.510 0.107 0.000 1.098 33 N CA -0.477 52.654 53.050 0.137 0.000 0.979 33 N CB 0.826 39.409 38.487 0.161 0.000 1.121 33 N HN 0.234 nan 8.380 nan 0.000 0.466 34 L N 3.489 124.765 121.223 0.089 0.000 2.265 34 L HA 0.382 4.726 4.340 0.006 0.000 0.288 34 L C -1.046 175.756 176.870 -0.112 0.000 1.058 34 L CA -0.409 54.411 54.840 -0.033 0.000 0.809 34 L CB 1.015 42.969 42.059 -0.175 0.000 1.179 34 L HN 0.217 nan 8.230 nan 0.000 0.429 35 V N 6.155 125.979 119.914 -0.150 0.000 2.394 35 V HA 0.384 4.508 4.120 0.006 0.000 0.282 35 V C -0.238 175.684 176.094 -0.287 0.000 1.031 35 V CA -0.670 61.449 62.300 -0.302 0.000 0.881 35 V CB 1.595 33.240 31.823 -0.297 0.000 0.982 35 V HN 0.517 nan 8.190 nan 0.000 0.451 36 V N 3.700 123.403 119.914 -0.351 0.000 2.277 36 V HA 0.296 4.420 4.120 0.006 0.000 0.269 36 V C -0.119 175.789 176.094 -0.311 0.000 1.036 36 V CA -0.434 61.697 62.300 -0.282 0.000 0.821 36 V CB 1.156 32.821 31.823 -0.264 0.000 1.052 36 V HN 0.852 nan 8.190 nan 0.000 0.462 37 D N 4.191 124.439 120.400 -0.253 0.000 2.441 37 D HA 0.296 4.940 4.640 0.006 0.000 0.221 37 D C 0.806 176.988 176.300 -0.196 0.000 1.156 37 D CA -0.171 53.685 54.000 -0.239 0.000 0.896 37 D CB 1.290 41.978 40.800 -0.186 0.000 1.028 37 D HN 0.411 nan 8.370 nan 0.000 0.509 38 L N 2.258 123.346 121.223 -0.224 0.000 2.478 38 L HA -0.060 4.284 4.340 0.006 0.000 0.223 38 L C 2.422 179.139 176.870 -0.254 0.000 1.140 38 L CA 0.507 55.220 54.840 -0.212 0.000 0.842 38 L CB -0.278 41.663 42.059 -0.196 0.000 0.953 38 L HN 0.333 nan 8.230 nan 0.000 0.452 39 S N -1.140 114.412 115.700 -0.247 0.000 2.442 39 S HA -0.175 4.299 4.470 0.006 0.000 0.236 39 S C 1.908 176.325 174.600 -0.304 0.000 1.007 39 S CA 1.408 59.453 58.200 -0.258 0.000 0.965 39 S CB -0.819 62.276 63.200 -0.175 0.000 0.773 39 S HN 0.569 nan 8.310 nan 0.000 0.504 40 T N -2.302 112.134 114.554 -0.197 0.000 3.107 40 T HA 0.259 4.613 4.350 0.006 0.000 0.249 40 T C 1.468 176.131 174.700 -0.061 0.000 1.096 40 T CA -0.105 61.956 62.100 -0.066 0.000 1.012 40 T CB 0.073 68.944 68.868 0.004 0.000 0.977 40 T HN 0.317 nan 8.240 nan 0.000 0.527 41 Q N 0.072 119.721 119.800 -0.253 0.000 2.369 41 Q HA 0.459 4.803 4.340 0.006 0.000 0.254 41 Q C 0.253 176.073 176.000 -0.299 0.000 0.858 41 Q CA 0.295 56.014 55.803 -0.141 0.000 0.961 41 Q CB 1.346 30.027 28.738 -0.095 0.000 1.119 41 Q HN 0.546 nan 8.270 nan 0.000 0.538 42 I N 0.878 121.054 120.570 -0.656 0.000 2.466 42 I HA 0.400 4.574 4.170 0.006 0.000 0.289 42 I C -1.165 174.490 176.117 -0.771 0.000 1.026 42 I CA -0.679 60.234 61.300 -0.644 0.000 1.078 42 I CB 1.462 39.022 38.000 -0.733 0.000 1.249 42 I HN -0.207 nan 8.210 nan 0.000 0.429 43 F N 4.309 124.200 119.950 -0.098 0.000 2.576 43 F HA 0.695 5.226 4.527 0.006 0.000 0.313 43 F C -0.159 175.591 175.800 -0.085 0.000 1.078 43 F CA -0.661 57.335 58.000 -0.007 0.000 0.921 43 F CB 1.837 40.845 39.000 0.014 0.000 1.232 43 F HN 0.372 nan 8.300 nan 0.000 0.459 44 C N 0.802 120.145 119.300 0.072 0.000 3.154 44 C HA 0.826 5.289 4.460 0.006 0.000 0.312 44 C C -0.997 173.909 174.990 -0.140 0.000 1.349 44 C CA -0.756 58.063 59.018 -0.330 0.000 1.518 44 C CB 2.176 29.382 27.740 -0.889 0.000 1.934 44 C HN 0.995 nan 8.230 nan 0.000 0.462 45 H N 0.120 118.874 119.070 -0.527 0.000 3.016 45 H HA 0.514 5.073 4.556 0.006 0.000 0.362 45 H C -1.852 173.315 175.328 -0.268 0.000 1.233 45 H CA -0.364 55.559 56.048 -0.209 0.000 1.124 45 H CB 1.309 30.992 29.762 -0.132 0.000 1.850 45 H HN 0.636 nan 8.280 nan 0.000 0.549 46 N N 0.830 119.555 118.700 0.041 0.000 2.426 46 N HA 0.061 4.805 4.740 0.006 0.000 0.275 46 N C 0.004 175.527 175.510 0.021 0.000 1.019 46 N CA -0.127 52.972 53.050 0.082 0.000 0.941 46 N CB 1.127 39.724 38.487 0.182 0.000 1.123 46 N HN 0.571 nan 8.380 nan 0.000 0.486 47 D N 2.245 122.597 120.400 -0.081 0.000 2.277 47 D HA -0.070 4.574 4.640 0.006 0.000 0.208 47 D C -0.291 175.586 176.300 -0.705 0.000 0.962 47 D CA 1.213 55.024 54.000 -0.314 0.000 0.865 47 D CB 0.388 40.971 40.800 -0.363 0.000 0.939 47 D HN 0.586 nan 8.370 nan 0.000 0.510 48 Y N -0.316 119.995 120.300 0.017 0.000 2.477 48 Y HA 0.199 4.753 4.550 0.006 0.000 0.340 48 Y C -1.793 174.092 175.900 -0.025 0.000 0.987 48 Y CA -1.349 56.737 58.100 -0.023 0.000 1.127 48 Y CB 1.619 40.025 38.460 -0.090 0.000 1.139 48 Y HN -0.090 nan 8.280 nan 0.000 0.637 49 P HA -0.060 nan 4.420 nan 0.000 0.233 49 P C 0.427 177.760 177.300 0.055 0.000 1.167 49 P CA 1.038 64.176 63.100 0.062 0.000 0.770 49 P CB 0.536 32.268 31.700 0.054 0.000 0.837 50 E N -0.107 120.132 120.200 0.065 0.000 2.208 50 E HA -0.067 4.287 4.350 0.006 0.000 0.193 50 E C 1.679 178.307 176.600 0.047 0.000 0.988 50 E CA 1.790 58.222 56.400 0.053 0.000 0.828 50 E CB -0.624 29.110 29.700 0.057 0.000 0.763 50 E HN 0.397 nan 8.360 nan 0.000 0.478 51 T N -2.858 111.722 114.554 0.042 0.000 2.975 51 T HA 0.348 4.702 4.350 0.006 0.000 0.261 51 T C 0.515 175.213 174.700 -0.005 0.000 0.984 51 T CA -0.314 61.797 62.100 0.019 0.000 0.911 51 T CB 0.314 69.175 68.868 -0.010 0.000 1.127 51 T HN -0.098 nan 8.240 nan 0.000 0.514 52 I N 1.807 122.363 120.570 -0.023 0.000 2.545 52 I HA 0.422 4.595 4.170 0.006 0.000 0.292 52 I C -0.858 175.244 176.117 -0.025 0.000 1.040 52 I CA -0.911 60.364 61.300 -0.042 0.000 1.068 52 I CB 2.571 40.490 38.000 -0.135 0.000 1.251 52 I HN -0.073 nan 8.210 nan 0.000 0.424 53 T N 3.764 118.270 114.554 -0.080 0.000 2.767 53 T HA 0.277 4.631 4.350 0.006 0.000 0.284 53 T C -0.644 173.832 174.700 -0.374 0.000 0.973 53 T CA -0.554 61.432 62.100 -0.190 0.000 0.996 53 T CB 0.773 69.502 68.868 -0.232 0.000 0.927 53 T HN 0.341 nan 8.240 nan 0.000 0.456 54 D N 2.248 122.509 120.400 -0.231 0.000 2.177 54 D HA 0.302 4.945 4.640 0.006 0.000 0.247 54 D C -0.608 175.551 176.300 -0.236 0.000 1.063 54 D CA -0.065 53.801 54.000 -0.222 0.000 0.867 54 D CB 1.040 41.849 40.800 0.016 0.000 1.168 54 D HN 0.502 nan 8.370 nan 0.000 0.445 55 Y N 0.186 120.501 120.300 0.026 0.000 2.352 55 Y HA 0.510 5.063 4.550 0.006 0.000 0.339 55 Y C 0.084 175.996 175.900 0.020 0.000 0.992 55 Y CA -1.020 57.121 58.100 0.070 0.000 1.100 55 Y CB 1.859 40.349 38.460 0.050 0.000 1.192 55 Y HN -0.033 nan 8.280 nan 0.000 0.458 56 V N 2.601 122.709 119.914 0.323 0.000 2.577 56 V HA 0.485 4.609 4.120 0.006 0.000 0.303 56 V C -0.339 176.014 176.094 0.432 0.000 1.042 56 V CA -0.779 61.675 62.300 0.257 0.000 0.872 56 V CB 2.092 34.086 31.823 0.284 0.000 0.998 56 V HN 0.895 nan 8.190 nan 0.000 0.423 57 T N 2.083 116.813 114.554 0.294 0.000 2.932 57 T HA 0.732 5.086 4.350 0.006 0.000 0.289 57 T C -0.693 174.082 174.700 0.124 0.000 1.039 57 T CA -0.760 61.444 62.100 0.173 0.000 1.024 57 T CB 1.807 70.703 68.868 0.047 0.000 1.090 57 T HN 0.440 nan 8.240 nan 0.000 0.496 58 L N 2.386 123.396 121.223 -0.355 0.000 2.312 58 L HA 0.354 4.697 4.340 0.006 0.000 0.287 58 L C 1.524 178.332 176.870 -0.104 0.000 1.091 58 L CA 0.094 54.849 54.840 -0.141 0.000 0.846 58 L CB 0.366 42.116 42.059 -0.515 0.000 1.219 58 L HN 0.948 nan 8.230 nan 0.000 0.439 59 Q N 4.075 123.900 119.800 0.043 0.000 2.187 59 Q HA 0.048 4.392 4.340 0.006 0.000 0.199 59 Q C 0.234 176.242 176.000 0.014 0.000 0.957 59 Q CA 0.735 56.546 55.803 0.014 0.000 0.857 59 Q CB 0.407 29.174 28.738 0.048 0.000 0.929 59 Q HN 0.698 nan 8.270 nan 0.000 0.453 60 R N -1.431 119.108 120.500 0.065 0.000 2.579 60 R HA 0.431 4.775 4.340 0.006 0.000 0.260 60 R C -1.743 174.643 176.300 0.144 0.000 1.103 60 R CA -0.146 55.999 56.100 0.074 0.000 0.942 60 R CB 1.778 32.118 30.300 0.066 0.000 1.251 60 R HN 0.150 nan 8.270 nan 0.000 0.450 61 G N 1.675 110.569 108.800 0.157 0.000 2.730 61 G HA2 0.458 4.422 3.960 0.006 0.000 0.291 61 G HA3 0.458 4.422 3.960 0.006 0.000 0.291 61 G C -1.192 173.826 174.900 0.197 0.000 1.456 61 G CA -0.297 44.989 45.100 0.310 0.000 0.996 61 G HN 0.422 nan 8.290 nan 0.000 0.528 62 S N 0.154 115.959 115.700 0.174 0.000 2.501 62 S HA 0.806 5.280 4.470 0.006 0.000 0.301 62 S C 0.215 174.770 174.600 -0.074 0.000 1.096 62 S CA -0.474 57.681 58.200 -0.075 0.000 1.063 62 S CB 1.940 65.152 63.200 0.020 0.000 1.042 62 S HN 1.092 nan 8.310 nan 0.000 0.494 63 A N 2.299 124.874 122.820 -0.408 0.000 2.312 63 A HA 0.838 5.162 4.320 0.006 0.000 0.326 63 A C -1.390 175.952 177.584 -0.403 0.000 1.172 63 A CA -0.412 51.485 52.037 -0.233 0.000 0.821 63 A CB 0.387 19.191 19.000 -0.326 0.000 1.166 63 A HN 0.772 nan 8.150 nan 0.000 0.493 64 Y N 0.174 120.473 120.300 -0.002 0.000 2.669 64 Y HA 0.571 5.124 4.550 0.005 0.000 0.335 64 Y C 1.263 177.171 175.900 0.013 0.000 1.116 64 Y CA 0.230 58.324 58.100 -0.010 0.000 1.081 64 Y CB 1.553 39.990 38.460 -0.038 0.000 1.297 64 Y HN 1.363 nan 8.280 nan 0.000 0.484 65 G N 0.854 109.780 108.800 0.211 0.000 2.652 65 G HA2 -0.346 3.618 3.960 0.006 0.000 0.318 65 G HA3 -0.346 3.618 3.960 0.006 0.000 0.318 65 G C 1.299 176.275 174.900 0.127 0.000 1.295 65 G CA 0.646 45.831 45.100 0.142 0.000 0.999 65 G HN 1.422 nan 8.290 nan 0.000 0.548 66 G N -1.108 107.776 108.800 0.140 0.000 2.471 66 G HA2 0.139 4.103 3.960 0.006 0.000 0.219 66 G HA3 0.139 4.103 3.960 0.006 0.000 0.219 66 G C 1.767 176.837 174.900 0.284 0.000 1.125 66 G CA 1.901 47.114 45.100 0.189 0.000 0.775 66 G HN 1.026 nan 8.290 nan 0.000 0.548 67 V N 0.447 120.484 119.914 0.206 0.000 2.379 67 V HA -0.083 4.041 4.120 0.006 0.000 0.245 67 V C 2.605 178.824 176.094 0.208 0.000 1.044 67 V CA 1.511 63.939 62.300 0.213 0.000 1.036 67 V CB -0.203 31.688 31.823 0.113 0.000 0.664 67 V HN 0.388 nan 8.190 nan 0.000 0.453 68 L N 0.859 122.148 121.223 0.111 0.000 2.093 68 L HA -0.103 4.240 4.340 0.006 0.000 0.208 68 L C 2.475 179.373 176.870 0.046 0.000 1.085 68 L CA 2.484 57.337 54.840 0.021 0.000 0.755 68 L CB -0.412 41.608 42.059 -0.065 0.000 0.904 68 L HN 0.465 nan 8.230 nan 0.000 0.435 69 S N -2.261 113.485 115.700 0.076 0.000 2.492 69 S HA 0.098 4.571 4.470 0.006 0.000 0.218 69 S C 1.447 176.072 174.600 0.043 0.000 1.016 69 S CA 0.247 58.477 58.200 0.050 0.000 0.916 69 S CB -0.277 62.950 63.200 0.045 0.000 0.791 69 S HN 0.509 nan 8.310 nan 0.000 0.513 70 N N -0.207 118.546 118.700 0.089 0.000 2.210 70 N HA 0.409 5.153 4.740 0.006 0.000 0.203 70 N C -1.044 174.311 175.510 -0.258 0.000 1.175 70 N CA 0.168 53.178 53.050 -0.067 0.000 0.894 70 N CB 0.594 39.034 38.487 -0.078 0.000 1.041 70 N HN 0.353 nan 8.380 nan 0.000 0.506 71 F N -0.473 119.501 119.950 0.039 0.000 2.620 71 F HA 0.542 5.072 4.527 0.006 0.000 0.320 71 F C 0.230 176.065 175.800 0.058 0.000 1.069 71 F CA -0.815 57.216 58.000 0.053 0.000 0.953 71 F CB 2.137 41.178 39.000 0.069 0.000 1.322 71 F HN -0.388 nan 8.300 nan 0.000 0.479 72 S N -0.194 115.667 115.700 0.269 0.000 2.579 72 S HA 0.912 5.386 4.470 0.006 0.000 0.272 72 S C -0.501 174.226 174.600 0.213 0.000 1.141 72 S CA 0.221 58.536 58.200 0.192 0.000 0.843 72 S CB 1.764 65.028 63.200 0.106 0.000 1.122 72 S HN 1.301 nan 8.310 nan 0.000 0.468 73 G N 1.245 110.169 108.800 0.207 0.000 2.452 73 G HA2 0.454 4.418 3.960 0.006 0.000 0.224 73 G HA3 0.454 4.418 3.960 0.006 0.000 0.224 73 G C -0.754 174.283 174.900 0.229 0.000 1.208 73 G CA 0.258 45.477 45.100 0.198 0.000 0.946 73 G HN 1.474 nan 8.290 nan 0.000 0.481 74 T N -2.902 111.785 114.554 0.221 0.000 2.865 74 T HA 0.745 5.099 4.350 0.006 0.000 0.294 74 T C -1.363 173.445 174.700 0.180 0.000 1.119 74 T CA -0.397 61.832 62.100 0.216 0.000 1.007 74 T CB 1.843 70.790 68.868 0.131 0.000 1.225 74 T HN 1.712 nan 8.240 nan 0.000 0.515 75 V N 0.829 120.855 119.914 0.187 0.000 2.448 75 V HA 0.641 4.765 4.120 0.006 0.000 0.295 75 V C -0.474 175.745 176.094 0.208 0.000 1.025 75 V CA -0.864 61.496 62.300 0.099 0.000 0.859 75 V CB 1.344 33.195 31.823 0.047 0.000 0.988 75 V HN 1.008 nan 8.190 nan 0.000 0.431 76 K N 5.496 126.019 120.400 0.206 0.000 2.227 76 K HA 0.368 4.691 4.320 0.006 0.000 0.280 76 K C -1.730 174.988 176.600 0.197 0.000 1.041 76 K CA -0.502 55.903 56.287 0.196 0.000 0.905 76 K CB 0.832 33.447 32.500 0.193 0.000 1.068 76 K HN 0.725 nan 8.250 nan 0.000 0.470 77 Y N 4.501 124.875 120.300 0.123 0.000 2.326 77 Y HA 0.207 4.761 4.550 0.006 0.000 0.331 77 Y C 0.442 176.385 175.900 0.072 0.000 0.962 77 Y CA 0.314 58.433 58.100 0.031 0.000 1.167 77 Y CB 0.959 39.437 38.460 0.029 0.000 1.148 77 Y HN 1.007 nan 8.280 nan 0.000 0.463 78 S N 3.143 118.610 115.700 -0.388 0.000 4.114 78 S HA -0.294 4.180 4.470 0.006 0.000 0.618 78 S C 1.268 175.810 174.600 -0.096 0.000 1.937 78 S CA 1.773 59.800 58.200 -0.289 0.000 4.228 78 S CB -1.568 61.425 63.200 -0.343 0.000 0.216 78 S HN 1.456 nan 8.310 nan 0.000 0.528 79 G N 0.685 109.458 108.800 -0.045 0.000 3.371 79 G HA2 0.521 4.485 3.960 0.006 0.000 0.248 79 G HA3 0.521 4.485 3.960 0.006 0.000 0.248 79 G C -0.091 174.792 174.900 -0.027 0.000 1.161 79 G CA 0.919 46.000 45.100 -0.031 0.000 0.796 79 G HN 0.687 nan 8.290 nan 0.000 0.539 80 S N -1.037 114.664 115.700 0.003 0.000 2.569 80 S HA 0.689 5.162 4.470 0.006 0.000 0.280 80 S C -0.646 173.834 174.600 -0.199 0.000 1.111 80 S CA -0.441 57.686 58.200 -0.122 0.000 0.887 80 S CB 2.147 65.265 63.200 -0.138 0.000 1.095 80 S HN 0.062 nan 8.310 nan 0.000 0.476 81 S N 0.958 116.402 115.700 -0.427 0.000 2.501 81 S HA 0.810 5.284 4.470 0.006 0.000 0.301 81 S C -1.665 172.589 174.600 -0.576 0.000 1.096 81 S CA -0.429 57.589 58.200 -0.304 0.000 1.063 81 S CB 0.564 63.657 63.200 -0.180 0.000 1.042 81 S HN 0.557 nan 8.310 nan 0.000 0.494 82 Y N 0.591 120.927 120.300 0.059 0.000 2.588 82 Y HA 0.443 4.997 4.550 0.006 0.000 0.343 82 Y C -2.547 173.407 175.900 0.090 0.000 1.065 82 Y CA -2.467 55.672 58.100 0.065 0.000 1.038 82 Y CB 0.785 39.285 38.460 0.067 0.000 1.297 82 Y HN 0.424 nan 8.280 nan 0.000 0.467 83 P HA 0.017 nan 4.420 nan 0.000 0.265 83 P C -1.107 176.341 177.300 0.247 0.000 1.193 83 P CA 0.496 63.704 63.100 0.179 0.000 0.765 83 P CB 0.284 32.051 31.700 0.113 0.000 0.823 84 F N 5.007 124.997 119.950 0.067 0.000 2.507 84 F HA 0.502 5.032 4.527 0.006 0.000 0.328 84 F C -2.467 173.350 175.800 0.028 0.000 1.136 84 F CA -2.945 55.082 58.000 0.045 0.000 0.930 84 F CB 1.214 40.243 39.000 0.049 0.000 1.166 84 F HN 0.210 nan 8.300 nan 0.000 0.436 85 P HA 0.149 nan 4.420 nan 0.000 0.269 85 P C -0.615 176.557 177.300 -0.214 0.000 1.215 85 P CA -0.162 62.510 63.100 -0.713 0.000 0.780 85 P CB 0.432 31.816 31.700 -0.526 0.000 0.898 86 T N -2.476 112.018 114.554 -0.099 0.000 2.899 86 T HA 0.322 4.675 4.350 0.006 0.000 0.295 86 T C 0.849 175.538 174.700 -0.019 0.000 1.033 86 T CA -0.021 62.091 62.100 0.020 0.000 1.084 86 T CB 0.234 69.132 68.868 0.052 0.000 0.979 86 T HN 0.526 nan 8.240 nan 0.000 0.532 87 T N -2.155 112.403 114.554 0.006 0.000 3.091 87 T HA 0.440 4.794 4.350 0.006 0.000 0.277 87 T C 0.386 175.085 174.700 -0.003 0.000 0.996 87 T CA 0.037 62.135 62.100 -0.003 0.000 0.897 87 T CB -0.397 68.476 68.868 0.008 0.000 1.109 87 T HN 1.103 nan 8.240 nan 0.000 0.534 88 S N -0.414 115.276 115.700 -0.017 0.000 2.587 88 S HA 0.497 4.971 4.470 0.006 0.000 0.269 88 S C -1.353 173.194 174.600 -0.088 0.000 1.154 88 S CA -1.086 57.092 58.200 -0.036 0.000 0.824 88 S CB 1.656 64.845 63.200 -0.018 0.000 1.118 88 S HN 0.325 nan 8.310 nan 0.000 0.462 89 E N 0.556 120.705 120.200 -0.084 0.000 2.338 89 E HA 0.369 4.723 4.350 0.006 0.000 0.272 89 E C -0.083 176.402 176.600 -0.192 0.000 1.029 89 E CA -0.163 56.166 56.400 -0.118 0.000 0.872 89 E CB 0.860 30.521 29.700 -0.066 0.000 1.015 89 E HN 0.604 nan 8.360 nan 0.000 0.417 90 T N 3.939 118.314 114.554 -0.299 0.000 2.788 90 T HA 0.302 4.655 4.350 0.006 0.000 0.287 90 T C -2.291 172.342 174.700 -0.113 0.000 1.007 90 T CA -1.719 60.143 62.100 -0.397 0.000 1.005 90 T CB 0.734 69.228 68.868 -0.624 0.000 1.012 90 T HN 0.381 nan 8.240 nan 0.000 0.530 91 P HA 0.264 nan 4.420 nan 0.000 0.273 91 P C -0.676 176.742 177.300 0.197 0.000 1.250 91 P CA -0.287 62.876 63.100 0.106 0.000 0.793 91 P CB 0.401 32.191 31.700 0.150 0.000 1.011 92 R N 0.201 120.792 120.500 0.153 0.000 2.390 92 R HA 0.410 4.754 4.340 0.006 0.000 0.291 92 R C -0.555 175.905 176.300 0.267 0.000 1.070 92 R CA -0.679 55.552 56.100 0.219 0.000 1.014 92 R CB 0.449 30.806 30.300 0.096 0.000 1.007 92 R HN 0.240 nan 8.270 nan 0.000 0.466 93 V N 3.673 123.798 119.914 0.352 0.000 2.532 93 V HA 0.220 4.343 4.120 0.006 0.000 0.295 93 V C 0.036 176.318 176.094 0.312 0.000 1.041 93 V CA -0.746 61.703 62.300 0.248 0.000 0.926 93 V CB 2.009 33.939 31.823 0.179 0.000 0.992 93 V HN 0.443 nan 8.190 nan 0.000 0.457 94 V N 4.792 124.811 119.914 0.176 0.000 2.432 94 V HA 0.320 4.444 4.120 0.006 0.000 0.275 94 V C -0.840 175.261 176.094 0.011 0.000 1.043 94 V CA -0.377 62.023 62.300 0.166 0.000 0.925 94 V CB 0.935 32.833 31.823 0.125 0.000 0.985 94 V HN 0.695 nan 8.190 nan 0.000 0.466 95 Y N 4.160 124.527 120.300 0.111 0.000 2.331 95 Y HA 0.364 4.918 4.550 0.006 0.000 0.338 95 Y C 0.982 176.931 175.900 0.082 0.000 0.976 95 Y CA -0.809 57.374 58.100 0.138 0.000 1.137 95 Y CB 1.236 39.858 38.460 0.271 0.000 1.172 95 Y HN 0.777 nan 8.280 nan 0.000 0.478 96 N N 0.557 119.343 118.700 0.145 0.000 2.475 96 N HA 0.246 4.990 4.740 0.006 0.000 0.272 96 N C -0.895 174.662 175.510 0.078 0.000 1.482 96 N CA -0.297 52.806 53.050 0.088 0.000 0.863 96 N CB 0.895 39.408 38.487 0.043 0.000 1.400 96 N HN 0.321 nan 8.380 nan 0.000 0.489 97 S N 0.041 115.809 115.700 0.112 0.000 2.550 97 S HA 0.357 4.830 4.470 0.006 0.000 0.270 97 S C 0.171 174.836 174.600 0.108 0.000 1.145 97 S CA -0.692 57.558 58.200 0.083 0.000 0.852 97 S CB 1.815 65.052 63.200 0.061 0.000 1.119 97 S HN 0.276 nan 8.310 nan 0.000 0.465 98 R N 0.824 121.357 120.500 0.055 0.000 2.240 98 R HA 0.101 4.445 4.340 0.006 0.000 0.203 98 R C 0.153 176.423 176.300 -0.051 0.000 1.011 98 R CA 0.544 56.663 56.100 0.032 0.000 1.007 98 R CB -0.245 30.027 30.300 -0.046 0.000 0.911 98 R HN 0.540 nan 8.270 nan 0.000 0.468 99 T N 1.948 116.491 114.554 -0.018 0.000 2.834 99 T HA 0.017 4.371 4.350 0.006 0.000 0.298 99 T C -0.162 174.554 174.700 0.028 0.000 0.966 99 T CA -0.169 61.905 62.100 -0.043 0.000 1.141 99 T CB 0.748 69.602 68.868 -0.024 0.000 0.905 99 T HN 0.040 nan 8.240 nan 0.000 0.535 100 D N 3.770 124.162 120.400 -0.014 0.000 2.525 100 D HA 0.054 4.697 4.640 0.006 0.000 0.235 100 D C 0.298 176.709 176.300 0.184 0.000 1.137 100 D CA 0.595 54.659 54.000 0.106 0.000 0.868 100 D CB 0.591 41.403 40.800 0.021 0.000 1.180 100 D HN 0.261 nan 8.370 nan 0.000 0.465 101 K N 2.473 123.078 120.400 0.342 0.000 2.375 101 K HA 0.458 4.781 4.320 0.006 0.000 0.249 101 K C -2.553 174.332 176.600 0.476 0.000 0.942 101 K CA -1.993 54.505 56.287 0.353 0.000 0.806 101 K CB 1.528 34.162 32.500 0.224 0.000 1.227 101 K HN 0.041 nan 8.250 nan 0.000 0.430 102 P HA -0.029 nan 4.420 nan 0.000 0.266 102 P C -0.660 176.765 177.300 0.208 0.000 1.195 102 P CA -0.163 62.991 63.100 0.090 0.000 0.768 102 P CB 0.341 32.052 31.700 0.019 0.000 0.838 103 W N 6.920 128.151 121.300 -0.116 0.000 2.485 103 W HA 0.253 4.916 4.660 0.006 0.000 0.315 103 W C -1.999 174.488 176.519 -0.053 0.000 1.304 103 W CA -2.688 54.664 57.345 0.010 0.000 1.345 103 W CB -0.040 29.359 29.460 -0.102 0.000 1.368 103 W HN 0.316 nan 8.180 nan 0.000 0.497 104 P HA 0.055 nan 4.420 nan 0.000 0.225 104 P C -0.887 176.174 177.300 -0.399 0.000 1.813 104 P CA 0.281 63.197 63.100 -0.306 0.000 1.013 104 P CB -0.042 31.476 31.700 -0.304 0.000 1.961 105 V N 1.326 120.980 119.914 -0.433 0.000 2.540 105 V HA 0.801 4.925 4.120 0.006 0.000 0.302 105 V C 0.067 175.978 176.094 -0.306 0.000 1.035 105 V CA -0.872 61.183 62.300 -0.408 0.000 0.873 105 V CB 1.869 33.208 31.823 -0.807 0.000 0.992 105 V HN 0.411 nan 8.190 nan 0.000 0.428 106 A N 4.906 127.589 122.820 -0.228 0.000 2.455 106 A HA 0.859 5.183 4.320 0.006 0.000 0.300 106 A C -1.564 175.815 177.584 -0.343 0.000 1.040 106 A CA -0.534 51.315 52.037 -0.313 0.000 0.697 106 A CB 1.404 20.203 19.000 -0.334 0.000 1.265 106 A HN 0.593 nan 8.150 nan 0.000 0.407 107 L N 2.107 123.046 121.223 -0.474 0.000 2.276 107 L HA 0.430 4.774 4.340 0.006 0.000 0.286 107 L C -0.955 175.618 176.870 -0.496 0.000 1.061 107 L CA -0.093 54.471 54.840 -0.460 0.000 0.807 107 L CB -0.023 41.709 42.059 -0.545 0.000 1.177 107 L HN 0.601 nan 8.230 nan 0.000 0.429 108 Y N 4.712 124.935 120.300 -0.128 0.000 2.388 108 Y HA 0.579 5.133 4.550 0.006 0.000 0.328 108 Y C -0.200 175.696 175.900 -0.005 0.000 0.963 108 Y CA -0.407 57.658 58.100 -0.058 0.000 1.240 108 Y CB 1.011 39.450 38.460 -0.035 0.000 1.118 108 Y HN 0.361 nan 8.280 nan 0.000 0.484 109 L N 2.412 123.698 121.223 0.105 0.000 2.342 109 L HA 0.761 5.105 4.340 0.006 0.000 0.271 109 L C -0.048 176.984 176.870 0.271 0.000 1.008 109 L CA -0.785 54.152 54.840 0.162 0.000 0.818 109 L CB 2.472 44.540 42.059 0.015 0.000 1.296 109 L HN 0.411 nan 8.230 nan 0.000 0.427 110 T N 1.794 116.557 114.554 0.349 0.000 2.893 110 T HA 0.533 4.886 4.350 0.006 0.000 0.293 110 T C -2.765 172.067 174.700 0.220 0.000 1.027 110 T CA -1.772 60.510 62.100 0.303 0.000 0.988 110 T CB 2.140 71.101 68.868 0.156 0.000 1.043 110 T HN 0.182 nan 8.240 nan 0.000 0.461 111 P HA 0.091 nan 4.420 nan 0.000 0.268 111 P C 0.956 178.140 177.300 -0.195 0.000 1.204 111 P CA -0.252 62.597 63.100 -0.418 0.000 0.768 111 P CB 0.482 31.963 31.700 -0.365 0.000 0.842 112 V N 0.516 120.304 119.914 -0.210 0.000 3.541 112 V HA 0.163 4.286 4.120 0.006 0.000 0.267 112 V C 0.330 176.369 176.094 -0.092 0.000 1.213 112 V CA 0.992 63.232 62.300 -0.100 0.000 1.149 112 V CB -1.178 30.605 31.823 -0.067 0.000 0.822 112 V HN 0.721 nan 8.190 nan 0.000 0.462 113 S N -1.889 113.734 115.700 -0.127 0.000 2.718 113 S HA 0.257 4.731 4.470 0.006 0.000 0.271 113 S C -0.516 174.015 174.600 -0.116 0.000 0.999 113 S CA 0.026 58.171 58.200 -0.092 0.000 0.899 113 S CB 0.537 63.697 63.200 -0.065 0.000 1.148 113 S HN 0.837 nan 8.310 nan 0.000 0.463 114 S N 0.008 115.661 115.700 -0.078 0.000 2.528 114 S HA 0.575 5.049 4.470 0.006 0.000 0.277 114 S C 1.316 175.879 174.600 -0.063 0.000 1.297 114 S CA -0.033 58.124 58.200 -0.072 0.000 1.052 114 S CB 0.612 63.788 63.200 -0.040 0.000 0.917 114 S HN 1.659 nan 8.310 nan 0.000 0.492 115 A N 3.806 126.587 122.820 -0.066 0.000 2.067 115 A HA 0.408 4.731 4.320 0.006 0.000 0.217 115 A C 1.597 179.172 177.584 -0.015 0.000 1.156 115 A CA 0.783 52.796 52.037 -0.040 0.000 0.683 115 A CB -0.976 18.005 19.000 -0.032 0.000 0.808 115 A HN 2.006 nan 8.150 nan 0.000 0.455 116 G N -3.302 105.492 108.800 -0.012 0.000 2.134 116 G HA2 0.323 4.287 3.960 0.006 0.000 0.209 116 G HA3 0.323 4.287 3.960 0.006 0.000 0.209 116 G C 1.094 175.999 174.900 0.008 0.000 0.993 116 G CA 0.559 45.658 45.100 -0.001 0.000 0.669 116 G HN 2.146 nan 8.290 nan 0.000 0.519 117 G N -1.931 106.876 108.800 0.013 0.000 2.286 117 G HA2 0.346 4.309 3.960 0.006 0.000 0.118 117 G HA3 0.346 4.309 3.960 0.006 0.000 0.118 117 G C -0.304 174.618 174.900 0.037 0.000 1.267 117 G CA 0.289 45.404 45.100 0.024 0.000 1.171 117 G HN 1.329 nan 8.290 nan 0.000 0.465 118 V N 2.537 122.477 119.914 0.044 0.000 2.421 118 V HA 0.447 4.571 4.120 0.006 0.000 0.271 118 V C 1.551 177.690 176.094 0.076 0.000 1.031 118 V CA 1.192 63.530 62.300 0.063 0.000 1.032 118 V CB 0.502 32.361 31.823 0.061 0.000 1.009 118 V HN 1.450 nan 8.190 nan 0.000 0.477 119 A N 6.077 128.963 122.820 0.109 0.000 1.997 119 A HA 0.403 4.727 4.320 0.006 0.000 0.212 119 A C 0.758 178.467 177.584 0.209 0.000 1.178 119 A CA 0.574 52.701 52.037 0.149 0.000 0.698 119 A CB 0.161 19.262 19.000 0.169 0.000 0.842 119 A HN 0.650 nan 8.150 nan 0.000 0.458 120 I N 0.168 120.850 120.570 0.187 0.000 2.478 120 I HA 0.282 4.456 4.170 0.006 0.000 0.287 120 I C -0.687 175.493 176.117 0.106 0.000 1.042 120 I CA -0.684 60.701 61.300 0.142 0.000 1.067 120 I CB 2.166 40.231 38.000 0.107 0.000 1.233 120 I HN -0.058 nan 8.210 nan 0.000 0.431 121 K N 4.082 124.542 120.400 0.098 0.000 2.218 121 K HA 0.597 4.921 4.320 0.006 0.000 0.276 121 K C 0.005 176.664 176.600 0.100 0.000 1.022 121 K CA -0.227 56.115 56.287 0.091 0.000 0.946 121 K CB 1.240 33.793 32.500 0.087 0.000 1.000 121 K HN 0.675 nan 8.250 nan 0.000 0.468 122 A N 2.202 125.079 122.820 0.096 0.000 2.546 122 A HA 0.391 4.714 4.320 0.006 0.000 0.243 122 A C 1.171 178.840 177.584 0.143 0.000 1.063 122 A CA 0.807 52.912 52.037 0.113 0.000 0.757 122 A CB -0.800 18.254 19.000 0.090 0.000 0.991 122 A HN 0.985 nan 8.150 nan 0.000 0.503 123 G N 1.579 110.504 108.800 0.209 0.000 2.176 123 G HA2 -0.188 3.776 3.960 0.006 0.000 0.253 123 G HA3 -0.188 3.776 3.960 0.006 0.000 0.253 123 G C 0.534 175.606 174.900 0.287 0.000 0.979 123 G CA 0.797 46.063 45.100 0.277 0.000 0.641 123 G HN 2.139 nan 8.290 nan 0.000 0.530 124 S N -0.099 115.732 115.700 0.218 0.000 2.586 124 S HA 0.695 5.169 4.470 0.006 0.000 0.274 124 S C 0.249 174.919 174.600 0.118 0.000 1.281 124 S CA -0.568 57.744 58.200 0.186 0.000 1.035 124 S CB 2.308 65.578 63.200 0.117 0.000 0.962 124 S HN 1.314 nan 8.310 nan 0.000 0.512 125 L N 3.077 124.285 121.223 -0.024 0.000 2.462 125 L HA 0.314 4.658 4.340 0.006 0.000 0.272 125 L C 0.685 177.458 176.870 -0.163 0.000 1.166 125 L CA 0.224 54.800 54.840 -0.440 0.000 0.880 125 L CB -0.025 41.737 42.059 -0.493 0.000 1.142 125 L HN 0.856 nan 8.230 nan 0.000 0.473 126 I N 2.153 122.621 120.570 -0.171 0.000 4.139 126 I HA 0.678 4.852 4.170 0.006 0.000 0.320 126 I C 0.519 176.709 176.117 0.122 0.000 1.290 126 I CA 0.236 61.543 61.300 0.011 0.000 1.253 126 I CB 0.217 38.205 38.000 -0.020 0.000 1.122 126 I HN 0.608 nan 8.210 nan 0.000 0.421 127 A N 0.557 123.419 122.820 0.069 0.000 2.608 127 A HA 0.758 5.081 4.320 0.006 0.000 0.292 127 A C -1.492 176.182 177.584 0.149 0.000 1.066 127 A CA -0.453 51.729 52.037 0.241 0.000 0.676 127 A CB 1.746 20.896 19.000 0.250 0.000 1.277 127 A HN -0.056 nan 8.150 nan 0.000 0.413 128 V N 1.434 121.509 119.914 0.269 0.000 2.482 128 V HA 0.508 4.631 4.120 0.006 0.000 0.295 128 V C -0.847 175.412 176.094 0.274 0.000 1.026 128 V CA -0.188 62.238 62.300 0.210 0.000 0.856 128 V CB 1.289 33.223 31.823 0.185 0.000 1.001 128 V HN 0.694 nan 8.190 nan 0.000 0.424 129 L N 6.003 127.422 121.223 0.326 0.000 2.325 129 L HA 0.619 4.962 4.340 0.006 0.000 0.281 129 L C -0.620 176.533 176.870 0.472 0.000 1.004 129 L CA -0.430 54.664 54.840 0.423 0.000 0.823 129 L CB 1.959 44.322 42.059 0.507 0.000 1.236 129 L HN 0.483 nan 8.230 nan 0.000 0.415 130 I N 4.677 125.463 120.570 0.360 0.000 2.307 130 I HA 0.258 4.432 4.170 0.006 0.000 0.289 130 I C -0.129 176.176 176.117 0.313 0.000 1.021 130 I CA -0.408 61.049 61.300 0.262 0.000 1.224 130 I CB 1.672 39.758 38.000 0.145 0.000 1.376 130 I HN 0.476 nan 8.210 nan 0.000 0.470 131 L N 7.550 128.907 121.223 0.224 0.000 2.315 131 L HA 0.349 4.693 4.340 0.006 0.000 0.283 131 L C 0.197 177.144 176.870 0.129 0.000 1.089 131 L CA -0.210 54.672 54.840 0.070 0.000 0.833 131 L CB 0.345 42.158 42.059 -0.409 0.000 1.170 131 L HN 0.630 nan 8.230 nan 0.000 0.442 132 R N 5.314 125.883 120.500 0.115 0.000 2.294 132 R HA 0.303 4.647 4.340 0.006 0.000 0.319 132 R C -1.000 175.307 176.300 0.012 0.000 0.984 132 R CA -0.542 55.610 56.100 0.087 0.000 0.861 132 R CB 1.177 31.514 30.300 0.062 0.000 1.104 132 R HN 0.642 nan 8.270 nan 0.000 0.451 133 Q N 3.560 123.345 119.800 -0.024 0.000 2.330 133 Q HA 0.319 4.663 4.340 0.006 0.000 0.269 133 Q C -1.305 174.608 176.000 -0.146 0.000 1.022 133 Q CA -0.363 55.298 55.803 -0.236 0.000 0.796 133 Q CB 2.022 30.378 28.738 -0.637 0.000 1.271 133 Q HN 0.893 nan 8.270 nan 0.000 0.450 134 T N 0.868 115.361 114.554 -0.102 0.000 2.693 134 T HA 0.755 5.109 4.350 0.006 0.000 0.278 134 T C -0.482 174.215 174.700 -0.006 0.000 0.994 134 T CA -0.691 61.381 62.100 -0.048 0.000 1.033 134 T CB 1.389 70.285 68.868 0.046 0.000 1.342 134 T HN 0.761 nan 8.240 nan 0.000 0.538 135 N N -1.217 117.522 118.700 0.064 0.000 3.106 135 N HA 0.239 4.983 4.740 0.006 0.000 0.253 135 N C -1.026 174.566 175.510 0.136 0.000 1.506 135 N CA -0.871 52.171 53.050 -0.015 0.000 0.876 135 N CB 0.270 38.756 38.487 -0.001 0.000 1.452 135 N HN 0.871 nan 8.380 nan 0.000 0.542 136 N N -1.934 116.811 118.700 0.076 0.000 2.327 136 N HA 0.107 4.851 4.740 0.006 0.000 0.231 136 N C -0.487 175.133 175.510 0.184 0.000 1.130 136 N CA -0.381 52.784 53.050 0.192 0.000 0.845 136 N CB 0.050 38.648 38.487 0.185 0.000 1.073 136 N HN 0.519 nan 8.380 nan 0.000 0.496 137 Y N 0.968 121.283 120.300 0.026 0.000 2.912 137 Y HA 0.280 4.834 4.550 0.006 0.000 0.250 137 Y C -0.059 175.847 175.900 0.010 0.000 1.073 137 Y CA 0.073 58.182 58.100 0.015 0.000 1.275 137 Y CB 0.431 38.899 38.460 0.013 0.000 1.470 137 Y HN 0.250 nan 8.280 nan 0.000 0.447 138 N N -1.420 117.287 118.700 0.011 0.000 3.513 138 N HA 0.235 4.979 4.740 0.006 0.000 0.351 138 N C -0.329 175.166 175.510 -0.026 0.000 1.624 138 N CA 0.065 53.068 53.050 -0.077 0.000 0.712 138 N CB 1.243 39.712 38.487 -0.030 0.000 2.106 138 N HN -0.005 nan 8.380 nan 0.000 0.649 139 S N -1.283 114.390 115.700 -0.046 0.000 2.575 139 S HA 0.154 4.627 4.470 0.006 0.000 0.237 139 S C -0.665 173.847 174.600 -0.147 0.000 0.975 139 S CA -0.525 57.633 58.200 -0.070 0.000 0.960 139 S CB -0.622 62.544 63.200 -0.056 0.000 0.822 139 S HN 0.424 nan 8.310 nan 0.000 0.472 140 D N 3.270 123.545 120.400 -0.208 0.000 2.648 140 D HA 0.184 4.828 4.640 0.006 0.000 0.229 140 D C -0.411 175.532 176.300 -0.595 0.000 1.119 140 D CA 1.251 54.899 54.000 -0.586 0.000 0.850 140 D CB 0.340 40.811 40.800 -0.549 0.000 1.169 140 D HN 0.367 nan 8.370 nan 0.000 0.489 141 D N 2.598 122.523 120.400 -0.791 0.000 2.337 141 D HA 0.192 4.836 4.640 0.006 0.000 0.238 141 D C -1.478 174.631 176.300 -0.319 0.000 1.331 141 D CA -0.446 53.313 54.000 -0.401 0.000 0.967 141 D CB -0.304 40.379 40.800 -0.194 0.000 1.382 141 D HN 0.143 nan 8.370 nan 0.000 0.549 142 F N 1.153 121.116 119.950 0.021 0.000 2.508 142 F HA 0.455 4.985 4.527 0.006 0.000 0.325 142 F C 0.767 176.581 175.800 0.023 0.000 1.090 142 F CA -0.965 57.032 58.000 -0.005 0.000 0.945 142 F CB 2.015 41.035 39.000 0.033 0.000 1.156 142 F HN -0.088 nan 8.300 nan 0.000 0.463 143 Q N 2.822 122.684 119.800 0.103 0.000 2.307 143 Q HA 0.396 4.740 4.340 0.006 0.000 0.262 143 Q C -1.548 174.352 176.000 -0.167 0.000 0.961 143 Q CA -0.686 55.141 55.803 0.040 0.000 0.882 143 Q CB 1.950 30.684 28.738 -0.007 0.000 1.264 143 Q HN 0.460 nan 8.270 nan 0.000 0.446 144 F N 1.848 121.707 119.950 -0.152 0.000 2.361 144 F HA 0.311 4.842 4.527 0.006 0.000 0.364 144 F C -0.188 175.245 175.800 -0.612 0.000 1.117 144 F CA -0.827 56.944 58.000 -0.382 0.000 1.071 144 F CB 1.146 39.984 39.000 -0.270 0.000 1.188 144 F HN 0.173 nan 8.300 nan 0.000 0.464 145 V N 3.249 122.837 119.914 -0.542 0.000 2.370 145 V HA 0.240 4.363 4.120 0.006 0.000 0.279 145 V C -0.998 174.811 176.094 -0.475 0.000 1.029 145 V CA -0.998 61.087 62.300 -0.359 0.000 0.870 145 V CB 0.683 32.404 31.823 -0.170 0.000 0.984 145 V HN 0.637 nan 8.190 nan 0.000 0.451 146 W N 4.019 125.370 121.300 0.085 0.000 2.318 146 W HA 0.502 5.165 4.660 0.006 0.000 0.315 146 W C 0.190 176.751 176.519 0.069 0.000 1.033 146 W CA -0.620 56.783 57.345 0.095 0.000 1.275 146 W CB 0.742 30.286 29.460 0.140 0.000 1.250 146 W HN 0.410 nan 8.180 nan 0.000 0.421 147 N N 4.344 123.174 118.700 0.215 0.000 2.414 147 N HA 0.270 5.014 4.740 0.006 0.000 0.256 147 N C -0.667 174.840 175.510 -0.006 0.000 1.029 147 N CA -0.304 52.777 53.050 0.051 0.000 0.948 147 N CB 1.426 39.971 38.487 0.097 0.000 1.102 147 N HN 0.193 nan 8.380 nan 0.000 0.496 148 I N 3.324 123.782 120.570 -0.187 0.000 2.321 148 I HA 0.299 4.473 4.170 0.006 0.000 0.291 148 I C -0.291 175.549 176.117 -0.462 0.000 0.998 148 I CA -0.616 60.585 61.300 -0.165 0.000 1.227 148 I CB -0.222 37.746 38.000 -0.054 0.000 1.368 148 I HN 0.292 nan 8.210 nan 0.000 0.466 149 Y N 3.362 123.488 120.300 -0.291 0.000 2.429 149 Y HA 0.641 5.194 4.550 0.005 0.000 0.342 149 Y C 0.637 176.422 175.900 -0.191 0.000 1.004 149 Y CA -0.969 56.911 58.100 -0.366 0.000 1.075 149 Y CB 1.842 39.741 38.460 -0.935 0.000 1.214 149 Y HN 0.649 nan 8.280 nan 0.000 0.455 150 A N 1.837 124.699 122.820 0.070 0.000 2.450 150 A HA 0.140 4.464 4.320 0.006 0.000 0.255 150 A C 0.784 178.492 177.584 0.207 0.000 1.096 150 A CA -0.300 51.797 52.037 0.100 0.000 0.778 150 A CB 0.122 19.167 19.000 0.075 0.000 1.031 150 A HN 0.896 nan 8.150 nan 0.000 0.494 151 N N 0.957 119.777 118.700 0.199 0.000 2.422 151 N HA -0.020 4.724 4.740 0.006 0.000 0.181 151 N C -0.031 175.557 175.510 0.131 0.000 1.080 151 N CA 0.814 53.995 53.050 0.218 0.000 0.893 151 N CB 0.032 38.625 38.487 0.177 0.000 0.973 151 N HN 0.883 nan 8.380 nan 0.000 0.456 152 N N -1.413 117.348 118.700 0.102 0.000 2.825 152 N HA 0.118 4.862 4.740 0.006 0.000 0.253 152 N C -1.688 173.865 175.510 0.072 0.000 1.426 152 N CA -0.570 52.526 53.050 0.075 0.000 0.851 152 N CB 0.817 39.338 38.487 0.056 0.000 1.470 152 N HN -0.269 nan 8.380 nan 0.000 0.517 153 D N 0.242 120.681 120.400 0.066 0.000 2.414 153 D HA 0.283 4.927 4.640 0.006 0.000 0.242 153 D C -0.310 176.031 176.300 0.069 0.000 1.129 153 D CA 0.176 54.217 54.000 0.069 0.000 0.885 153 D CB 1.341 42.178 40.800 0.062 0.000 1.198 153 D HN 0.244 nan 8.370 nan 0.000 0.437 154 V N 2.527 122.493 119.914 0.087 0.000 2.444 154 V HA 0.282 4.406 4.120 0.006 0.000 0.294 154 V C 0.080 176.252 176.094 0.130 0.000 1.022 154 V CA -0.809 61.556 62.300 0.108 0.000 0.850 154 V CB 1.964 33.860 31.823 0.123 0.000 0.992 154 V HN 0.225 nan 8.190 nan 0.000 0.426 155 V N 5.501 125.480 119.914 0.108 0.000 2.435 155 V HA 0.439 4.563 4.120 0.006 0.000 0.290 155 V C -0.130 176.017 176.094 0.088 0.000 1.030 155 V CA -0.592 61.760 62.300 0.086 0.000 0.881 155 V CB 2.063 33.921 31.823 0.059 0.000 0.983 155 V HN 0.607 nan 8.190 nan 0.000 0.445 156 V N 7.564 127.512 119.914 0.058 0.000 2.277 156 V HA 0.318 4.442 4.120 0.006 0.000 0.269 156 V C -2.097 173.998 176.094 0.002 0.000 1.036 156 V CA -1.646 60.664 62.300 0.016 0.000 0.821 156 V CB 1.090 32.873 31.823 -0.067 0.000 1.052 156 V HN 0.741 nan 8.190 nan 0.000 0.462 157 P HA 0.243 nan 4.420 nan 0.000 0.274 157 P C 0.384 177.683 177.300 -0.001 0.000 1.246 157 P CA -0.000 63.105 63.100 0.009 0.000 0.795 157 P CB 0.499 32.208 31.700 0.015 0.000 1.006 158 T N 0.000 114.554 114.554 -0.000 0.000 3.816 158 T HA 0.000 4.354 4.350 0.006 0.000 0.228 158 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 158 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 158 T HN 0.000 nan 8.240 nan 0.000 0.658