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 1ilu_1_M DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMS FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.032 0.000 1.274 1 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 1 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 2 E N -0.956 119.225 120.200 -0.031 0.000 2.324 2 E HA 0.135 nan 4.350 nan 0.000 0.271 2 E C 0.460 177.040 176.600 -0.033 0.000 1.028 2 E CA 0.719 57.114 56.400 -0.008 0.000 0.890 2 E CB 0.430 30.122 29.700 -0.013 0.000 1.004 2 E HN 0.271 8.608 8.360 -0.039 0.000 0.431 3 c N 4.100 122.724 118.600 0.040 0.000 4.259 3 c HA -0.316 nan 4.570 nan 0.000 0.294 3 c C -1.419 172.433 174.090 -0.397 0.000 1.459 3 c CA 0.182 56.531 56.329 0.032 0.000 2.016 3 c CB -3.047 39.458 42.510 -0.007 0.000 1.274 3 c HN 1.071 9.367 8.230 0.110 0.000 0.792 4 S N -2.899 112.512 115.700 -0.481 0.000 2.543 4 S HA 0.563 nan 4.470 nan 0.000 0.273 4 S C -1.902 172.416 174.600 -0.469 0.000 1.152 4 S CA -0.381 57.418 58.200 -0.668 0.000 0.910 4 S CB 2.832 65.803 63.200 -0.382 0.000 1.105 4 S HN -0.694 7.438 8.310 -0.226 0.042 0.465 5 V N 2.411 122.011 119.914 -0.523 0.000 2.914 5 V HA 0.481 nan 4.120 nan 0.000 0.314 5 V C -2.419 173.525 176.094 -0.250 0.000 1.084 5 V CA -1.969 60.186 62.300 -0.242 0.000 0.963 5 V CB 4.419 36.202 31.823 -0.067 0.000 1.025 5 V HN 0.677 8.435 8.190 -0.720 0.000 0.432 6 D N 7.390 127.695 120.400 -0.159 0.000 2.362 6 D HA 0.911 nan 4.640 nan 0.000 0.247 6 D C -1.787 174.444 176.300 -0.114 0.000 1.050 6 D CA -0.332 53.583 54.000 -0.142 0.000 0.839 6 D CB 2.651 43.394 40.800 -0.095 0.000 1.283 6 D HN 0.023 8.327 8.370 -0.110 0.000 0.477 7 I N 2.532 123.031 120.570 -0.118 0.000 2.722 7 I HA 0.435 nan 4.170 nan 0.000 0.295 7 I C -2.603 173.513 176.117 -0.002 0.000 1.161 7 I CA -1.713 59.537 61.300 -0.084 0.000 1.032 7 I CB 3.727 41.604 38.000 -0.204 0.000 1.244 7 I HN 0.680 8.813 8.210 -0.127 0.000 0.421 8 Q N 6.066 125.904 119.800 0.064 0.000 2.353 8 Q HA 0.681 nan 4.340 nan 0.000 0.268 8 Q C -1.351 174.746 176.000 0.161 0.000 1.045 8 Q CA -1.581 54.280 55.803 0.097 0.000 0.811 8 Q CB 4.001 32.774 28.738 0.059 0.000 1.305 8 Q HN 0.491 9.170 8.270 0.063 -0.370 0.447 9 G N 2.218 111.064 108.800 0.076 0.000 2.487 9 G HA2 0.553 nan 3.960 nan 0.000 0.314 9 G HA3 0.553 nan 3.960 nan 0.000 0.314 9 G C -1.712 172.961 174.900 -0.379 0.000 1.267 9 G CA -0.880 44.048 45.100 -0.287 0.000 0.937 9 G HN 0.304 8.650 8.290 0.094 0.000 0.481 10 N N 2.930 121.446 118.700 -0.306 0.000 2.643 10 N HA 0.107 nan 4.740 nan 0.000 0.305 10 N C 0.789 176.266 175.510 -0.056 0.000 1.283 10 N CA -1.884 51.088 53.050 -0.130 0.000 0.946 10 N CB 1.993 40.451 38.487 -0.048 0.000 1.149 10 N HN 0.003 8.179 8.380 -0.339 0.000 0.600 11 D N -2.954 117.473 120.400 0.045 0.000 2.363 11 D HA -0.011 nan 4.640 nan 0.000 0.226 11 D C 0.251 176.544 176.300 -0.012 0.000 1.020 11 D CA 2.360 56.395 54.000 0.059 0.000 0.892 11 D CB -0.984 39.863 40.800 0.079 0.000 0.900 11 D HN 0.204 8.613 8.370 0.065 0.000 0.531 12 Q N -1.367 118.402 119.800 -0.053 0.000 2.201 12 Q HA 0.067 nan 4.340 nan 0.000 0.217 12 Q C -0.554 175.365 176.000 -0.134 0.000 0.860 12 Q CA -1.003 54.758 55.803 -0.070 0.000 0.984 12 Q CB -0.004 28.702 28.738 -0.053 0.000 1.095 12 Q HN -0.486 7.969 8.270 -0.064 -0.223 0.477 13 M N -4.978 114.501 119.600 -0.202 0.000 2.722 13 M HA -0.576 nan 4.480 nan 0.000 0.175 13 M C -1.508 174.563 176.300 -0.381 0.000 1.116 13 M CA 1.555 56.630 55.300 -0.375 0.000 0.661 13 M CB -2.462 29.815 32.600 -0.538 0.000 1.168 13 M HN -0.367 7.728 8.290 -0.145 0.109 0.800 14 Q N -2.375 117.199 119.800 -0.376 0.000 2.359 14 Q HA 0.363 nan 4.340 nan 0.000 0.274 14 Q C -1.828 173.992 176.000 -0.300 0.000 1.074 14 Q CA -2.191 53.447 55.803 -0.276 0.000 0.810 14 Q CB 4.661 33.323 28.738 -0.127 0.000 1.342 14 Q HN -0.650 7.586 8.270 -0.370 -0.187 0.427 15 F N 1.159 121.023 119.950 -0.144 0.000 2.377 15 F HA 0.319 nan 4.527 nan 0.000 0.328 15 F C 0.576 176.343 175.800 -0.054 0.000 1.094 15 F CA -1.258 56.680 58.000 -0.104 0.000 1.093 15 F CB 1.038 40.024 39.000 -0.024 0.000 1.214 15 F HN 0.296 8.565 8.300 -0.051 0.000 0.518 16 N N -0.791 118.023 118.700 0.190 0.000 2.521 16 N HA -0.172 nan 4.740 nan 0.000 0.188 16 N C -0.757 174.806 175.510 0.088 0.000 1.146 16 N CA 0.602 53.710 53.050 0.096 0.000 0.893 16 N CB 0.274 38.797 38.487 0.059 0.000 0.975 16 N HN 0.299 8.809 8.380 0.216 0.000 0.451 17 T N -0.456 114.169 114.554 0.118 0.000 3.012 17 T HA 0.100 nan 4.350 nan 0.000 0.330 17 T C -1.979 172.793 174.700 0.121 0.000 1.321 17 T CA -0.190 61.964 62.100 0.090 0.000 1.067 17 T CB 1.191 70.091 68.868 0.055 0.000 1.235 17 T HN -0.483 7.803 8.240 0.182 0.063 0.479 18 N N 2.909 121.674 118.700 0.107 0.000 2.234 18 N HA 0.104 nan 4.740 nan 0.000 0.227 18 N C -1.915 173.652 175.510 0.095 0.000 1.151 18 N CA -0.348 52.773 53.050 0.117 0.000 0.865 18 N CB 0.341 38.889 38.487 0.102 0.000 1.066 18 N HN 0.164 8.595 8.380 0.086 0.000 0.515 19 A N -0.663 122.209 122.820 0.087 0.000 2.513 19 A HA 0.495 nan 4.320 nan 0.000 0.296 19 A C -2.840 174.798 177.584 0.089 0.000 1.052 19 A CA 0.472 52.558 52.037 0.082 0.000 0.714 19 A CB 2.343 21.382 19.000 0.064 0.000 1.279 19 A HN -0.417 7.724 8.150 0.084 0.059 0.397 20 I N 1.175 121.806 120.570 0.102 0.000 2.740 20 I HA 0.290 nan 4.170 nan 0.000 0.303 20 I C -1.570 174.577 176.117 0.050 0.000 1.044 20 I CA -1.402 59.964 61.300 0.110 0.000 1.064 20 I CB 4.417 42.534 38.000 0.195 0.000 1.249 20 I HN 0.584 8.854 8.210 0.101 0.000 0.433 21 T N 6.971 121.536 114.554 0.019 0.000 2.879 21 T HA 0.436 nan 4.350 nan 0.000 0.290 21 T C -1.314 173.298 174.700 -0.147 0.000 0.993 21 T CA -0.611 61.469 62.100 -0.034 0.000 0.975 21 T CB 1.348 70.221 68.868 0.008 0.000 0.981 21 T HN -0.187 8.091 8.240 0.063 0.000 0.439 22 V N 6.836 126.590 119.914 -0.267 0.000 2.357 22 V HA 0.226 nan 4.120 nan 0.000 0.284 22 V C -1.610 174.368 176.094 -0.192 0.000 1.018 22 V CA -1.460 60.552 62.300 -0.480 0.000 0.841 22 V CB 1.937 33.383 31.823 -0.628 0.000 0.991 22 V HN 1.027 9.111 8.190 -0.176 0.000 0.437 23 D N 5.425 125.768 120.400 -0.095 0.000 2.382 23 D HA -0.008 nan 4.640 nan 0.000 0.245 23 D C 1.033 177.307 176.300 -0.043 0.000 1.120 23 D CA 0.546 54.522 54.000 -0.039 0.000 0.890 23 D CB 1.875 42.674 40.800 -0.002 0.000 1.201 23 D HN 0.301 8.637 8.370 -0.058 0.000 0.433 24 K N 4.522 124.905 120.400 -0.027 0.000 2.280 24 K HA -0.200 nan 4.320 nan 0.000 0.202 24 K C 1.140 177.732 176.600 -0.012 0.000 1.047 24 K CA 2.218 58.494 56.287 -0.018 0.000 0.942 24 K CB 0.109 32.606 32.500 -0.005 0.000 0.739 24 K HN 0.410 8.543 8.250 -0.020 0.105 0.457 25 S N -1.849 113.846 115.700 -0.008 0.000 2.840 25 S HA 0.059 nan 4.470 nan 0.000 0.235 25 S C -0.473 174.123 174.600 -0.006 0.000 0.968 25 S CA -0.084 58.112 58.200 -0.006 0.000 1.026 25 S CB 0.025 63.223 63.200 -0.003 0.000 0.788 25 S HN -0.631 7.949 8.310 -0.007 -0.274 0.487 26 c N 1.475 120.070 118.600 -0.009 0.000 2.329 26 c HA 0.137 nan 4.570 nan 0.000 0.329 26 c C -0.035 174.040 174.090 -0.024 0.000 1.275 26 c CA 0.144 56.469 56.329 -0.007 0.000 1.726 26 c CB 0.787 43.310 42.510 0.023 0.000 2.291 26 c HN -0.687 7.442 8.230 -0.016 0.092 0.514 27 K N 2.716 123.098 120.400 -0.030 0.000 2.062 27 K HA -0.151 nan 4.320 nan 0.000 0.205 27 K C -0.926 175.638 176.600 -0.060 0.000 1.051 27 K CA 2.582 58.849 56.287 -0.034 0.000 0.941 27 K CB 0.775 33.257 32.500 -0.030 0.000 0.719 27 K HN 0.515 8.748 8.250 -0.028 0.000 0.440 28 Q N -4.010 115.739 119.800 -0.086 0.000 2.495 28 Q HA 0.505 nan 4.340 nan 0.000 0.287 28 Q C -1.470 174.429 176.000 -0.169 0.000 1.078 28 Q CA -1.325 54.383 55.803 -0.159 0.000 0.793 28 Q CB 4.281 32.935 28.738 -0.141 0.000 1.459 28 Q HN -0.918 7.310 8.270 -0.070 0.000 0.422 29 F N 1.159 120.748 119.950 -0.602 0.000 2.556 29 F HA 0.518 nan 4.527 nan 0.000 0.314 29 F C -2.308 173.172 175.800 -0.533 0.000 1.106 29 F CA -0.930 56.716 58.000 -0.591 0.000 0.911 29 F CB 4.431 42.954 39.000 -0.795 0.000 1.190 29 F HN 0.237 8.201 8.300 -0.561 0.000 0.448 30 T N 7.956 121.974 114.554 -0.894 0.000 2.792 30 T HA 0.526 nan 4.350 nan 0.000 0.280 30 T C -2.000 172.260 174.700 -0.734 0.000 0.990 30 T CA -0.624 61.105 62.100 -0.618 0.000 0.960 30 T CB 1.163 69.777 68.868 -0.422 0.000 0.939 30 T HN 0.337 7.870 8.240 -1.178 0.000 0.439 31 V N 6.652 126.250 119.914 -0.527 0.000 2.370 31 V HA 0.443 nan 4.120 nan 0.000 0.283 31 V C -1.294 174.562 176.094 -0.396 0.000 1.023 31 V CA -1.239 60.713 62.300 -0.580 0.000 0.857 31 V CB 1.026 32.283 31.823 -0.944 0.000 0.985 31 V HN 0.977 8.940 8.190 -0.379 0.000 0.443 32 N N 7.450 125.955 118.700 -0.325 0.000 2.424 32 N HA 0.712 nan 4.740 nan 0.000 0.271 32 N C -2.513 172.898 175.510 -0.165 0.000 0.985 32 N CA -0.451 52.477 53.050 -0.202 0.000 0.921 32 N CB 2.538 40.926 38.487 -0.165 0.000 1.149 32 N HN 0.174 8.342 8.380 -0.353 0.000 0.492 33 L N 4.951 126.118 121.223 -0.094 0.000 2.346 33 L HA 0.823 nan 4.340 nan 0.000 0.276 33 L C -2.635 174.263 176.870 0.047 0.000 1.006 33 L CA -1.677 53.151 54.840 -0.020 0.000 0.817 33 L CB 3.616 45.701 42.059 0.043 0.000 1.272 33 L HN 0.855 9.041 8.230 -0.073 0.000 0.421 34 S N 4.718 120.467 115.700 0.083 0.000 2.599 34 S HA 0.711 nan 4.470 nan 0.000 0.287 34 S C -2.059 172.660 174.600 0.198 0.000 1.105 34 S CA -1.312 56.959 58.200 0.118 0.000 0.899 34 S CB 2.733 65.977 63.200 0.072 0.000 1.100 34 S HN 0.878 9.233 8.310 0.075 0.000 0.482 35 H N 2.114 121.245 119.070 0.102 0.000 2.645 35 H HA 0.585 nan 4.556 nan 0.000 0.257 35 H C -2.249 173.128 175.328 0.082 0.000 1.269 35 H CA -3.095 53.031 56.048 0.130 0.000 1.409 35 H CB 1.169 31.023 29.762 0.153 0.000 1.434 35 H HN 0.305 8.728 8.280 0.238 0.000 0.505 36 P HA -0.140 nan 4.420 nan 0.000 0.268 36 P C -0.262 177.199 177.300 0.269 0.000 1.208 36 P CA 0.243 63.458 63.100 0.190 0.000 0.777 36 P CB 0.659 32.422 31.700 0.105 0.000 0.875 37 G N 0.918 109.806 108.800 0.148 0.000 2.306 37 G HA2 -0.196 nan 3.960 nan 0.000 0.262 37 G HA3 -0.196 nan 3.960 nan 0.000 0.262 37 G C -1.616 173.314 174.900 0.050 0.000 1.263 37 G CA -0.534 44.637 45.100 0.118 0.000 1.088 37 G HN -0.145 8.205 8.290 0.100 0.000 0.489 38 N N -0.466 118.252 118.700 0.030 0.000 2.166 38 N HA 0.092 nan 4.740 nan 0.000 0.222 38 N C -0.341 175.148 175.510 -0.034 0.000 1.282 38 N CA -0.162 52.883 53.050 -0.009 0.000 0.890 38 N CB 2.486 40.976 38.487 0.005 0.000 1.114 38 N HN -0.047 8.827 8.380 0.056 -0.460 0.494 39 L N 2.065 123.273 121.223 -0.026 0.000 2.326 39 L HA 0.445 nan 4.340 nan 0.000 0.278 39 L C -1.592 175.210 176.870 -0.112 0.000 1.092 39 L CA -2.407 52.412 54.840 -0.036 0.000 0.810 39 L CB -0.272 41.791 42.059 0.008 0.000 1.153 39 L HN -0.675 7.905 8.230 0.015 -0.341 0.439 40 P HA 0.074 nan 4.420 nan 0.000 0.275 40 P C 0.222 177.478 177.300 -0.073 0.000 1.266 40 P CA -1.131 61.916 63.100 -0.089 0.000 0.793 40 P CB 0.961 32.642 31.700 -0.032 0.000 1.074 41 K N 0.383 120.761 120.400 -0.037 0.000 2.044 41 K HA -0.474 nan 4.320 nan 0.000 0.210 41 K C 1.713 178.397 176.600 0.140 0.000 1.049 41 K CA 4.325 60.631 56.287 0.031 0.000 0.927 41 K CB -0.270 32.273 32.500 0.070 0.000 0.713 41 K HN 0.699 8.927 8.250 -0.037 0.000 0.443 42 N N -5.664 113.134 118.700 0.164 0.000 2.381 42 N HA -0.180 nan 4.740 nan 0.000 0.182 42 N C 1.098 176.806 175.510 0.330 0.000 1.025 42 N CA 2.241 55.450 53.050 0.265 0.000 0.888 42 N CB -0.765 37.813 38.487 0.151 0.000 0.965 42 N HN -0.030 8.410 8.380 0.100 0.000 0.438 43 V N -9.105 110.909 119.914 0.166 0.000 3.523 43 V HA 0.339 nan 4.120 nan 0.000 0.255 43 V C 0.102 176.141 176.094 -0.091 0.000 1.226 43 V CA 0.268 62.656 62.300 0.147 0.000 1.092 43 V CB 0.673 32.544 31.823 0.081 0.000 0.817 43 V HN -0.701 7.513 8.190 0.078 0.024 0.458 44 M N 0.591 120.006 119.600 -0.309 0.000 3.859 44 M HA 0.324 nan 4.480 nan 0.000 0.494 44 M C -1.361 174.543 176.300 -0.659 0.000 1.804 44 M CA -1.313 53.709 55.300 -0.463 0.000 0.670 44 M CB 1.124 33.656 32.600 -0.112 0.000 1.466 44 M HN 0.060 8.234 8.290 -0.194 0.000 0.548 45 G N 0.204 108.493 108.800 -0.853 0.000 2.483 45 G HA2 0.040 nan 3.960 nan 0.000 0.248 45 G HA3 0.040 nan 3.960 nan 0.000 0.248 45 G C -1.079 173.538 174.900 -0.471 0.000 1.248 45 G CA 0.108 44.976 45.100 -0.387 0.000 0.838 45 G HN -0.417 7.213 8.290 -1.099 0.000 0.566 46 H N 0.871 120.037 119.070 0.159 0.000 2.768 46 H HA 0.436 nan 4.556 nan 0.000 0.371 46 H C -1.393 174.105 175.328 0.284 0.000 1.151 46 H CA -1.596 54.562 56.048 0.183 0.000 1.165 46 H CB 4.163 33.971 29.762 0.076 0.000 1.722 46 H HN -0.238 8.152 8.280 0.183 0.000 0.543 47 N N -0.011 118.970 118.700 0.469 0.000 2.571 47 N HA 0.388 nan 4.740 nan 0.000 0.273 47 N C -2.019 173.792 175.510 0.503 0.000 1.340 47 N CA -1.611 51.695 53.050 0.426 0.000 0.789 47 N CB 2.472 41.174 38.487 0.358 0.000 1.514 47 N HN -0.222 8.450 8.380 0.486 0.000 0.499 48 W N 0.754 122.170 121.300 0.194 0.000 2.471 48 W HA 0.223 nan 4.660 nan 0.000 0.318 48 W C -2.278 174.219 176.519 -0.036 0.000 1.034 48 W CA -0.697 56.680 57.345 0.052 0.000 1.224 48 W CB 2.001 31.426 29.460 -0.057 0.000 1.335 48 W HN -0.132 8.329 8.180 0.468 0.000 0.452 49 V N 8.352 127.925 119.914 -0.569 0.000 2.735 49 V HA 0.759 nan 4.120 nan 0.000 0.310 49 V C -2.456 172.882 176.094 -1.260 0.000 1.061 49 V CA -1.773 60.123 62.300 -0.673 0.000 0.913 49 V CB 3.327 34.812 31.823 -0.563 0.000 1.005 49 V HN 0.459 8.139 8.190 -0.850 0.000 0.428 50 L N 6.501 127.241 121.223 -0.805 0.000 2.362 50 L HA 0.899 nan 4.340 nan 0.000 0.275 50 L C -2.570 174.146 176.870 -0.256 0.000 0.998 50 L CA -1.544 52.888 54.840 -0.680 0.000 0.820 50 L CB 3.595 45.289 42.059 -0.607 0.000 1.270 50 L HN 0.648 8.609 8.230 -0.449 0.000 0.415 51 S N 4.255 119.945 115.700 -0.016 0.000 2.752 51 S HA 0.589 nan 4.470 nan 0.000 0.284 51 S C -1.352 173.400 174.600 0.254 0.000 1.189 51 S CA -1.418 56.875 58.200 0.156 0.000 0.835 51 S CB 3.057 66.389 63.200 0.221 0.000 1.192 51 S HN 0.319 8.628 8.310 -0.003 0.000 0.506 52 T N -4.656 109.992 114.554 0.157 0.000 2.860 52 T HA 0.152 nan 4.350 nan 0.000 0.299 52 T C 1.039 175.732 174.700 -0.012 0.000 1.045 52 T CA -0.878 61.191 62.100 -0.052 0.000 1.071 52 T CB 0.570 69.352 68.868 -0.143 0.000 0.985 52 T HN 0.275 8.595 8.240 0.134 0.000 0.537 53 A N 2.208 124.983 122.820 -0.075 0.000 1.892 53 A HA -0.392 nan 4.320 nan 0.000 0.218 53 A C 1.988 179.543 177.584 -0.048 0.000 1.188 53 A CA 3.137 55.150 52.037 -0.040 0.000 0.631 53 A CB -0.792 18.171 19.000 -0.063 0.000 0.822 53 A HN 0.665 8.612 8.150 -0.172 0.100 0.447 54 A N -2.303 120.480 122.820 -0.061 0.000 1.940 54 A HA -0.281 nan 4.320 nan 0.000 0.219 54 A C 1.543 179.100 177.584 -0.046 0.000 1.176 54 A CA 2.756 54.761 52.037 -0.053 0.000 0.631 54 A CB -0.704 18.265 19.000 -0.052 0.000 0.814 54 A HN 0.259 8.361 8.150 -0.081 0.000 0.446 55 D N -2.740 117.645 120.400 -0.025 0.000 2.347 55 D HA -0.019 nan 4.640 nan 0.000 0.215 55 D C 1.323 177.600 176.300 -0.038 0.000 0.976 55 D CA 1.723 55.717 54.000 -0.011 0.000 0.884 55 D CB -0.045 40.774 40.800 0.032 0.000 0.915 55 D HN -0.641 7.719 8.370 -0.017 0.000 0.526 56 M N 0.573 120.118 119.600 -0.092 0.000 2.073 56 M HA -0.542 nan 4.480 nan 0.000 0.258 56 M C 1.196 177.278 176.300 -0.364 0.000 1.070 56 M CA 4.399 59.499 55.300 -0.333 0.000 1.103 56 M CB -0.047 32.318 32.600 -0.391 0.000 1.321 56 M HN -0.732 7.465 8.290 -0.062 0.056 0.405 57 Q N -1.695 117.970 119.800 -0.224 0.000 2.096 57 Q HA -0.289 nan 4.340 nan 0.000 0.204 57 Q C 2.426 178.351 176.000 -0.125 0.000 0.982 57 Q CA 3.402 59.101 55.803 -0.174 0.000 0.850 57 Q CB -1.067 27.602 28.738 -0.115 0.000 0.901 57 Q HN 0.429 8.593 8.270 -0.177 0.000 0.422 58 G N -1.085 107.663 108.800 -0.087 0.000 2.421 58 G HA2 -0.320 nan 3.960 nan 0.000 0.216 58 G HA3 -0.320 nan 3.960 nan 0.000 0.216 58 G C 1.331 176.211 174.900 -0.034 0.000 1.171 58 G CA 1.951 47.022 45.100 -0.048 0.000 0.775 58 G HN -0.595 7.643 8.290 -0.087 0.000 0.543 59 V N 3.048 122.946 119.914 -0.027 0.000 2.307 59 V HA -0.361 nan 4.120 nan 0.000 0.245 59 V C 2.128 178.235 176.094 0.022 0.000 1.045 59 V CA 4.119 66.441 62.300 0.037 0.000 1.024 59 V CB -0.621 31.300 31.823 0.163 0.000 0.651 59 V HN -0.191 7.972 8.190 -0.045 0.000 0.449 60 V N -0.785 119.075 119.914 -0.089 0.000 2.252 60 V HA -0.561 nan 4.120 nan 0.000 0.249 60 V C 1.987 178.062 176.094 -0.031 0.000 1.056 60 V CA 5.084 67.338 62.300 -0.077 0.000 1.022 60 V CB -1.014 30.679 31.823 -0.218 0.000 0.641 60 V HN 0.463 8.524 8.190 -0.215 0.000 0.445 61 T N 1.679 116.204 114.554 -0.048 0.000 2.652 61 T HA -0.407 nan 4.350 nan 0.000 0.267 61 T C 1.804 176.502 174.700 -0.003 0.000 1.039 61 T CA 5.032 67.114 62.100 -0.029 0.000 1.153 61 T CB -0.643 68.203 68.868 -0.037 0.000 0.863 61 T HN 0.150 8.347 8.240 -0.073 0.000 0.428 62 D N 0.826 121.226 120.400 0.001 0.000 2.178 62 D HA -0.153 nan 4.640 nan 0.000 0.202 62 D C 2.259 178.577 176.300 0.030 0.000 0.974 62 D CA 3.065 57.071 54.000 0.010 0.000 0.841 62 D CB -0.467 40.336 40.800 0.005 0.000 0.953 62 D HN -0.236 8.130 8.370 -0.007 0.000 0.478 63 G N -0.725 108.109 108.800 0.057 0.000 2.422 63 G HA2 -0.299 nan 3.960 nan 0.000 0.218 63 G HA3 -0.299 nan 3.960 nan 0.000 0.218 63 G C 0.710 175.726 174.900 0.194 0.000 1.146 63 G CA 1.732 46.898 45.100 0.111 0.000 0.769 63 G HN 0.146 8.448 8.290 0.048 0.017 0.547 64 M N 1.497 121.182 119.600 0.141 0.000 2.117 64 M HA -0.297 nan 4.480 nan 0.000 0.262 64 M C 1.791 178.168 176.300 0.129 0.000 1.065 64 M CA 3.118 58.509 55.300 0.152 0.000 1.114 64 M CB 0.027 32.636 32.600 0.015 0.000 1.361 64 M HN -0.582 7.650 8.290 0.075 0.104 0.408 65 A N -1.434 121.417 122.820 0.052 0.000 1.969 65 A HA -0.171 nan 4.320 nan 0.000 0.218 65 A C 1.788 179.362 177.584 -0.016 0.000 1.169 65 A CA 2.407 54.452 52.037 0.013 0.000 0.635 65 A CB -0.372 18.628 19.000 0.001 0.000 0.810 65 A HN -0.305 7.870 8.150 0.042 0.000 0.445 66 S N -3.339 112.344 115.700 -0.028 0.000 2.423 66 S HA -0.132 nan 4.470 nan 0.000 0.231 66 S C 0.642 175.117 174.600 -0.210 0.000 1.014 66 S CA 1.710 59.856 58.200 -0.090 0.000 0.965 66 S CB 0.683 63.840 63.200 -0.073 0.000 0.785 66 S HN -0.600 7.713 8.310 0.005 0.000 0.495 67 G N -1.806 106.783 108.800 -0.351 0.000 2.829 67 G HA2 -0.350 nan 3.960 nan 0.000 0.628 67 G HA3 -0.350 nan 3.960 nan 0.000 0.628 67 G C -0.061 174.167 174.900 -1.121 0.000 1.412 67 G CA -0.515 44.184 45.100 -0.669 0.000 0.864 67 G HN -0.723 7.459 8.290 -0.180 0.000 0.544 68 L N 1.716 122.348 121.223 -0.984 0.000 2.043 68 L HA -0.300 nan 4.340 nan 0.000 0.212 68 L C 1.269 177.962 176.870 -0.295 0.000 1.075 68 L CA 2.679 57.173 54.840 -0.576 0.000 0.752 68 L CB -0.355 41.600 42.059 -0.173 0.000 0.891 68 L HN 0.616 8.438 8.230 -0.679 0.000 0.432 69 D N -2.799 117.462 120.400 -0.231 0.000 2.190 69 D HA -0.316 nan 4.640 nan 0.000 0.200 69 D C 0.696 176.922 176.300 -0.123 0.000 0.992 69 D CA 2.492 56.412 54.000 -0.133 0.000 0.854 69 D CB -0.860 39.876 40.800 -0.106 0.000 0.936 69 D HN 0.509 8.713 8.370 -0.253 0.014 0.462 70 K N -2.401 117.889 120.400 -0.184 0.000 2.399 70 K HA 0.211 nan 4.320 nan 0.000 0.204 70 K C -1.048 175.492 176.600 -0.099 0.000 1.023 70 K CA -1.751 54.464 56.287 -0.120 0.000 1.127 70 K CB 0.020 32.449 32.500 -0.118 0.000 0.856 70 K HN -0.583 7.357 8.250 -0.286 0.139 0.514 71 D N -1.152 119.176 120.400 -0.121 0.000 2.837 71 D HA -0.393 nan 4.640 nan 0.000 0.230 71 D C -0.900 175.460 176.300 0.100 0.000 1.152 71 D CA 1.446 55.454 54.000 0.013 0.000 0.736 71 D CB -1.575 39.291 40.800 0.110 0.000 1.084 71 D HN -0.007 8.070 8.370 -0.164 0.194 0.429 72 Y N -7.420 112.891 120.300 0.017 0.000 3.168 72 Y HA -0.485 nan 4.550 nan 0.000 0.207 72 Y C -1.476 174.429 175.900 0.009 0.000 1.280 72 Y CA 1.576 59.673 58.100 -0.005 0.000 1.235 72 Y CB -2.317 36.139 38.460 -0.007 0.000 1.370 72 Y HN -0.218 7.713 8.280 -0.527 0.033 0.537 73 L N -2.343 118.904 121.223 0.041 0.000 2.493 73 L HA 0.151 nan 4.340 nan 0.000 0.265 73 L C -1.405 175.443 176.870 -0.037 0.000 0.954 73 L CA -1.124 53.713 54.840 -0.005 0.000 0.844 73 L CB 4.442 46.436 42.059 -0.109 0.000 1.302 73 L HN -0.752 7.461 8.230 -0.027 0.000 0.405 74 K N 5.346 125.730 120.400 -0.026 0.000 2.447 74 K HA 0.100 nan 4.320 nan 0.000 0.281 74 K C -1.697 174.881 176.600 -0.037 0.000 1.031 74 K CA -1.930 54.342 56.287 -0.026 0.000 1.019 74 K CB 0.382 32.874 32.500 -0.012 0.000 0.918 74 K HN 0.424 8.668 8.250 -0.011 0.000 0.476 75 P HA -0.106 nan 4.420 nan 0.000 0.262 75 P C -0.985 176.313 177.300 -0.003 0.000 1.182 75 P CA 0.943 64.037 63.100 -0.011 0.000 0.761 75 P CB 0.031 31.728 31.700 -0.004 0.000 0.795 76 D N -0.081 120.324 120.400 0.008 0.000 2.701 76 D HA -0.381 nan 4.640 nan 0.000 0.235 76 D C -1.006 175.301 176.300 0.012 0.000 1.155 76 D CA 1.285 55.297 54.000 0.020 0.000 0.649 76 D CB -0.473 40.342 40.800 0.024 0.000 1.050 76 D HN 0.147 8.526 8.370 0.014 0.000 0.425 77 D N -0.295 120.103 120.400 -0.003 0.000 2.363 77 D HA -0.027 nan 4.640 nan 0.000 0.263 77 D C 1.503 177.812 176.300 0.015 0.000 1.258 77 D CA 0.009 54.009 54.000 0.001 0.000 0.907 77 D CB 0.620 41.413 40.800 -0.013 0.000 1.107 77 D HN -0.654 7.675 8.370 -0.020 0.029 0.495 78 S N 6.897 122.610 115.700 0.021 0.000 2.447 78 S HA -0.154 nan 4.470 nan 0.000 0.233 78 S C 1.156 175.777 174.600 0.035 0.000 1.006 78 S CA 2.616 60.833 58.200 0.029 0.000 0.957 78 S CB -0.142 63.074 63.200 0.025 0.000 0.773 78 S HN 0.353 8.674 8.310 0.017 0.000 0.507 79 R N 0.247 120.767 120.500 0.034 0.000 2.189 79 R HA -0.060 nan 4.340 nan 0.000 0.218 79 R C -0.386 175.947 176.300 0.056 0.000 1.074 79 R CA 0.847 56.974 56.100 0.046 0.000 0.991 79 R CB 0.494 30.821 30.300 0.046 0.000 0.883 79 R HN -0.745 7.712 8.270 0.028 -0.171 0.457 80 V N 0.599 120.538 119.914 0.042 0.000 2.372 80 V HA -0.048 nan 4.120 nan 0.000 0.261 80 V C -0.099 176.010 176.094 0.025 0.000 1.055 80 V CA 0.531 62.848 62.300 0.027 0.000 0.930 80 V CB -0.920 30.902 31.823 -0.001 0.000 1.031 80 V HN -0.825 7.326 8.190 0.034 0.059 0.479 81 I N 7.534 128.091 120.570 -0.021 0.000 2.353 81 I HA -0.136 nan 4.170 nan 0.000 0.248 81 I C -0.810 175.266 176.117 -0.068 0.000 1.119 81 I CA 2.047 63.311 61.300 -0.061 0.000 1.417 81 I CB 0.817 38.727 38.000 -0.151 0.000 1.078 81 I HN 0.326 8.513 8.210 -0.038 0.000 0.421 82 A N -5.837 116.945 122.820 -0.064 0.000 2.604 82 A HA 0.350 nan 4.320 nan 0.000 0.295 82 A C -3.281 174.422 177.584 0.198 0.000 1.067 82 A CA -0.303 51.767 52.037 0.056 0.000 0.683 82 A CB 2.339 21.311 19.000 -0.046 0.000 1.281 82 A HN -0.782 7.306 8.150 -0.103 0.000 0.407 83 H N -4.214 114.946 119.070 0.150 0.000 3.068 83 H HA 0.668 nan 4.556 nan 0.000 0.342 83 H C -1.618 173.827 175.328 0.195 0.000 1.284 83 H CA -1.075 55.077 56.048 0.173 0.000 1.181 83 H CB 2.003 31.811 29.762 0.077 0.000 1.898 83 H HN -0.101 8.208 8.280 0.049 0.000 0.540 84 T N -2.577 112.109 114.554 0.219 0.000 2.888 84 T HA 0.399 nan 4.350 nan 0.000 0.283 84 T C -0.831 173.984 174.700 0.191 0.000 1.013 84 T CA -1.865 60.301 62.100 0.110 0.000 0.938 84 T CB 1.589 70.558 68.868 0.168 0.000 1.298 84 T HN 0.513 8.974 8.240 0.370 0.000 0.580 85 K N -0.495 119.995 120.400 0.150 0.000 2.149 85 K HA 0.037 nan 4.320 nan 0.000 0.245 85 K C -1.049 175.687 176.600 0.227 0.000 1.024 85 K CA -0.135 56.260 56.287 0.179 0.000 0.899 85 K CB 1.006 33.579 32.500 0.122 0.000 1.038 85 K HN -0.010 8.628 8.250 0.098 -0.330 0.496 86 L N 0.569 121.928 121.223 0.227 0.000 2.289 86 L HA 0.202 nan 4.340 nan 0.000 0.285 86 L C -0.610 176.383 176.870 0.204 0.000 1.049 86 L CA -0.529 54.466 54.840 0.258 0.000 0.804 86 L CB 1.480 43.719 42.059 0.301 0.000 1.195 86 L HN -0.347 8.231 8.230 0.199 -0.229 0.428 87 I N 0.536 121.235 120.570 0.216 0.000 2.797 87 I HA 0.457 nan 4.170 nan 0.000 0.307 87 I C -1.118 175.087 176.117 0.148 0.000 1.033 87 I CA -2.570 58.833 61.300 0.171 0.000 1.071 87 I CB 3.391 41.501 38.000 0.184 0.000 1.255 87 I HN 0.650 9.018 8.210 0.265 0.000 0.445 88 G N -0.996 107.805 108.800 0.003 0.000 2.613 88 G HA2 0.489 nan 3.960 nan 0.000 0.303 88 G HA3 0.489 nan 3.960 nan 0.000 0.303 88 G C -0.920 173.684 174.900 -0.494 0.000 1.312 88 G CA -2.113 42.851 45.100 -0.227 0.000 1.036 88 G HN -0.724 7.964 8.290 0.014 -0.389 0.513 89 S N -0.224 115.027 115.700 -0.749 0.000 2.572 89 S HA -0.167 nan 4.470 nan 0.000 0.279 89 S C 1.210 175.711 174.600 -0.165 0.000 1.341 89 S CA 0.682 58.572 58.200 -0.516 0.000 1.043 89 S CB 0.044 63.046 63.200 -0.331 0.000 0.887 89 S HN -0.437 7.493 8.310 -0.633 0.000 0.516 90 G N 4.138 112.909 108.800 -0.048 0.000 2.205 90 G HA2 -0.333 nan 3.960 nan 0.000 0.261 90 G HA3 -0.333 nan 3.960 nan 0.000 0.261 90 G C -0.302 174.601 174.900 0.006 0.000 0.980 90 G CA 0.291 45.385 45.100 -0.011 0.000 0.632 90 G HN 0.273 8.562 8.290 -0.001 0.000 0.533 91 E N 0.012 120.220 120.200 0.012 0.000 2.280 91 E HA 0.234 nan 4.350 nan 0.000 0.261 91 E C -1.764 174.878 176.600 0.070 0.000 1.088 91 E CA -0.767 55.655 56.400 0.037 0.000 0.915 91 E CB 1.656 31.379 29.700 0.038 0.000 1.141 91 E HN -0.634 7.621 8.360 -0.013 0.097 0.433 92 K N 0.027 120.461 120.400 0.056 0.000 2.508 92 K HA 0.548 nan 4.320 nan 0.000 0.260 92 K C -2.065 174.560 176.600 0.041 0.000 0.949 92 K CA -1.051 55.265 56.287 0.048 0.000 0.834 92 K CB 2.810 35.323 32.500 0.021 0.000 1.365 92 K HN -0.264 8.013 8.250 0.045 0.000 0.437 93 D N 2.080 122.497 120.400 0.030 0.000 2.623 93 D HA 0.312 nan 4.640 nan 0.000 0.241 93 D C -2.346 173.939 176.300 -0.026 0.000 1.241 93 D CA -0.289 53.719 54.000 0.015 0.000 0.788 93 D CB 3.591 44.419 40.800 0.047 0.000 1.413 93 D HN 0.434 8.819 8.370 0.024 0.000 0.429 94 S N 0.801 116.473 115.700 -0.046 0.000 2.570 94 S HA 0.905 nan 4.470 nan 0.000 0.286 94 S C -2.234 172.317 174.600 -0.081 0.000 1.099 94 S CA -1.484 56.661 58.200 -0.092 0.000 0.913 94 S CB 3.154 66.293 63.200 -0.101 0.000 1.085 94 S HN -0.036 8.254 8.310 -0.033 0.000 0.480 95 V N 2.069 121.920 119.914 -0.105 0.000 2.733 95 V HA 0.354 nan 4.120 nan 0.000 0.306 95 V C -2.143 173.932 176.094 -0.033 0.000 1.084 95 V CA -0.918 61.358 62.300 -0.039 0.000 0.905 95 V CB 4.393 36.226 31.823 0.017 0.000 1.010 95 V HN 0.468 8.557 8.190 -0.168 0.000 0.424 96 T N 10.115 124.667 114.554 -0.002 0.000 2.792 96 T HA 0.860 nan 4.350 nan 0.000 0.280 96 T C -1.371 173.382 174.700 0.089 0.000 0.990 96 T CA -0.788 61.283 62.100 -0.050 0.000 0.960 96 T CB 0.331 69.143 68.868 -0.093 0.000 0.939 96 T HN -0.194 8.051 8.240 0.008 0.000 0.439 97 F N 3.634 123.600 119.950 0.027 0.000 2.654 97 F HA 0.429 nan 4.527 nan 0.000 0.334 97 F C -2.414 173.414 175.800 0.047 0.000 1.078 97 F CA -3.147 54.880 58.000 0.045 0.000 0.986 97 F CB 2.669 41.713 39.000 0.074 0.000 1.362 97 F HN 0.520 8.573 8.300 -0.411 0.000 0.498 98 D N -0.295 120.228 120.400 0.205 0.000 2.249 98 D HA 0.139 nan 4.640 nan 0.000 0.246 98 D C 1.150 177.538 176.300 0.146 0.000 1.114 98 D CA 0.023 54.069 54.000 0.078 0.000 0.854 98 D CB 0.604 41.455 40.800 0.086 0.000 1.132 98 D HN -0.089 8.483 8.370 0.336 0.000 0.461 99 V N 3.460 123.376 119.914 0.003 0.000 2.913 99 V HA -0.279 nan 4.120 nan 0.000 0.260 99 V C 1.661 177.794 176.094 0.066 0.000 1.098 99 V CA 3.054 65.374 62.300 0.034 0.000 1.121 99 V CB -0.928 30.860 31.823 -0.057 0.000 0.714 99 V HN 0.138 8.293 8.190 -0.059 0.000 0.487 100 S N 0.506 116.242 115.700 0.060 0.000 2.419 100 S HA -0.317 nan 4.470 nan 0.000 0.235 100 S C 1.230 175.871 174.600 0.070 0.000 1.019 100 S CA 3.094 61.327 58.200 0.055 0.000 0.982 100 S CB -0.716 62.513 63.200 0.047 0.000 0.789 100 S HN 0.276 8.571 8.310 0.050 0.045 0.490 101 K N 0.585 121.042 120.400 0.095 0.000 2.283 101 K HA -0.152 nan 4.320 nan 0.000 0.202 101 K C -0.201 176.422 176.600 0.039 0.000 1.048 101 K CA 1.381 57.714 56.287 0.078 0.000 0.948 101 K CB 0.435 32.992 32.500 0.095 0.000 0.742 101 K HN -0.596 7.589 8.250 0.133 0.145 0.458 102 L N 0.066 121.289 121.223 0.001 0.000 2.270 102 L HA 0.079 nan 4.340 nan 0.000 0.286 102 L C -0.870 176.060 176.870 0.099 0.000 1.059 102 L CA -0.902 53.887 54.840 -0.084 0.000 0.839 102 L CB -0.506 41.395 42.059 -0.263 0.000 1.221 102 L HN -0.701 7.394 8.230 0.042 0.161 0.431 103 K N 3.447 123.975 120.400 0.214 0.000 2.218 103 K HA 0.111 nan 4.320 nan 0.000 0.276 103 K C -0.027 176.682 176.600 0.182 0.000 1.022 103 K CA -0.957 55.425 56.287 0.159 0.000 0.946 103 K CB 0.585 33.160 32.500 0.124 0.000 1.000 103 K HN -0.281 8.152 8.250 0.305 0.000 0.468 104 E N 3.289 123.555 120.200 0.110 0.000 2.413 104 E HA -0.224 nan 4.350 nan 0.000 0.263 104 E C 0.781 177.419 176.600 0.065 0.000 1.015 104 E CA 0.898 57.351 56.400 0.088 0.000 0.916 104 E CB 0.211 29.944 29.700 0.054 0.000 0.947 104 E HN 0.368 8.779 8.360 0.084 0.000 0.440 105 G N 3.425 112.253 108.800 0.047 0.000 2.149 105 G HA2 -0.365 nan 3.960 nan 0.000 0.235 105 G HA3 -0.365 nan 3.960 nan 0.000 0.235 105 G C -0.953 173.931 174.900 -0.027 0.000 1.018 105 G CA 0.118 45.225 45.100 0.011 0.000 0.728 105 G HN 0.409 8.735 8.290 0.060 0.000 0.508 106 E N -1.057 119.110 120.200 -0.054 0.000 2.314 106 E HA 0.161 nan 4.350 nan 0.000 0.272 106 E C -1.535 174.860 176.600 -0.343 0.000 0.884 106 E CA -1.656 54.608 56.400 -0.227 0.000 0.753 106 E CB 2.099 31.633 29.700 -0.277 0.000 1.213 106 E HN -0.263 8.103 8.360 0.010 0.000 0.432 107 Q N 3.229 122.778 119.800 -0.418 0.000 2.290 107 Q HA 0.354 nan 4.340 nan 0.000 0.259 107 Q C -0.884 174.832 176.000 -0.472 0.000 0.941 107 Q CA -0.906 54.718 55.803 -0.298 0.000 0.912 107 Q CB 1.319 29.966 28.738 -0.151 0.000 1.244 107 Q HN 0.368 8.408 8.270 -0.383 0.000 0.441 108 Y N 3.074 123.374 120.300 0.001 0.000 2.549 108 Y HA 0.657 nan 4.550 nan 0.000 0.339 108 Y C -1.002 174.900 175.900 0.004 0.000 1.053 108 Y CA -1.725 56.372 58.100 -0.006 0.000 1.105 108 Y CB 3.276 41.719 38.460 -0.028 0.000 1.258 108 Y HN 0.276 8.630 8.280 0.122 0.000 0.478 109 M N 0.770 120.482 119.600 0.186 0.000 2.327 109 M HA 0.490 nan 4.480 nan 0.000 0.298 109 M C -1.714 174.599 176.300 0.022 0.000 1.065 109 M CA -1.683 53.710 55.300 0.156 0.000 0.916 109 M CB 3.832 36.578 32.600 0.243 0.000 1.630 109 M HN 0.726 9.148 8.290 0.219 0.000 0.442 110 S N 2.054 117.671 115.700 -0.139 0.000 2.608 110 S HA 0.909 nan 4.470 nan 0.000 0.291 110 S C -1.263 173.178 174.600 -0.264 0.000 1.146 110 S CA -1.358 56.443 58.200 -0.664 0.000 1.043 110 S CB 1.775 64.435 63.200 -0.901 0.000 1.037 110 S HN 0.684 8.984 8.310 -0.017 0.000 0.520 111 F N -5.449 114.369 119.950 -0.221 0.000 2.817 111 F HA 0.626 nan 4.527 nan 0.000 0.317 111 F C -2.377 173.548 175.800 0.209 0.000 1.168 111 F CA -1.584 56.471 58.000 0.093 0.000 0.911 111 F CB 1.722 40.741 39.000 0.031 0.000 1.337 111 F HN -0.071 7.535 8.300 -1.157 0.000 0.464 112 C N 0.382 119.983 119.300 0.502 0.000 2.329 112 C HA 0.557 nan 4.460 nan 0.000 0.329 112 C C -0.203 175.034 174.990 0.412 0.000 1.275 112 C CA -1.720 57.547 59.018 0.415 0.000 1.726 112 C CB 1.881 29.792 27.740 0.285 0.000 2.291 112 C HN 0.095 8.614 8.230 0.481 0.000 0.514 113 T N 3.338 118.112 114.554 0.366 0.000 3.086 113 T HA 0.166 nan 4.350 nan 0.000 0.250 113 T C 0.333 175.072 174.700 0.065 0.000 1.074 113 T CA -0.742 61.519 62.100 0.269 0.000 0.988 113 T CB 0.117 69.164 68.868 0.298 0.000 0.988 113 T HN 0.397 9.219 8.240 0.351 -0.372 0.530 114 F N 5.923 125.771 119.950 -0.170 0.000 2.608 114 F HA 0.060 nan 4.527 nan 0.000 0.380 114 F C -1.434 173.997 175.800 -0.616 0.000 1.083 114 F CA -2.722 54.883 58.000 -0.658 0.000 1.266 114 F CB 1.063 39.664 39.000 -0.665 0.000 1.076 114 F HN -0.892 7.516 8.300 0.263 0.049 0.574 115 P HA -0.211 nan 4.420 nan 0.000 0.260 115 P C -0.401 176.830 177.300 -0.115 0.000 1.172 115 P CA 1.042 63.895 63.100 -0.411 0.000 0.760 115 P CB -0.577 30.828 31.700 -0.493 0.000 0.773 116 G N 4.324 113.119 108.800 -0.008 0.000 2.284 116 G HA2 -0.421 nan 3.960 nan 0.000 0.247 116 G HA3 -0.421 nan 3.960 nan 0.000 0.247 116 G C 1.009 176.036 174.900 0.211 0.000 1.012 116 G CA 0.676 45.835 45.100 0.098 0.000 0.618 116 G HN 0.549 8.813 8.290 -0.044 0.000 0.521 117 H N 2.754 121.866 119.070 0.070 0.000 2.395 117 H HA -0.129 nan 4.556 nan 0.000 0.299 117 H C 1.818 177.152 175.328 0.009 0.000 1.070 117 H CA 1.914 57.986 56.048 0.040 0.000 1.356 117 H CB 0.238 30.048 29.762 0.080 0.000 1.401 117 H HN -0.016 8.324 8.280 0.242 0.085 0.524 118 S N -0.169 115.622 115.700 0.151 0.000 2.462 118 S HA -0.321 nan 4.470 nan 0.000 0.243 118 S C 0.485 175.104 174.600 0.032 0.000 1.003 118 S CA 2.911 61.163 58.200 0.087 0.000 0.970 118 S CB -0.914 62.290 63.200 0.007 0.000 0.762 118 S HN -0.029 8.374 8.310 0.155 0.000 0.510 119 A N 0.365 123.197 122.820 0.021 0.000 1.929 119 A HA -0.126 nan 4.320 nan 0.000 0.216 119 A C 1.205 178.790 177.584 0.002 0.000 1.176 119 A CA 2.566 54.604 52.037 0.003 0.000 0.628 119 A CB 0.327 19.328 19.000 0.001 0.000 0.816 119 A HN -0.376 7.753 8.150 0.037 0.044 0.444 120 L N -5.095 116.119 121.223 -0.014 0.000 2.408 120 L HA 0.116 nan 4.340 nan 0.000 0.215 120 L C 0.758 177.599 176.870 -0.049 0.000 1.081 120 L CA 0.831 55.648 54.840 -0.040 0.000 0.840 120 L CB 0.245 42.255 42.059 -0.082 0.000 1.002 120 L HN -0.511 7.711 8.230 -0.013 0.000 0.468 121 M N 0.648 120.206 119.600 -0.069 0.000 2.754 121 M HA 0.098 nan 4.480 nan 0.000 0.327 121 M C -1.997 174.426 176.300 0.204 0.000 1.288 121 M CA -0.124 55.113 55.300 -0.104 0.000 1.324 121 M CB -1.356 30.946 32.600 -0.496 0.000 1.169 121 M HN 0.026 8.290 8.290 -0.042 0.000 0.494 122 K N -0.468 120.089 120.400 0.261 0.000 2.536 122 K HA 0.749 nan 4.320 nan 0.000 0.269 122 K C -1.209 175.529 176.600 0.231 0.000 0.965 122 K CA -1.643 54.811 56.287 0.279 0.000 0.860 122 K CB 3.919 36.521 32.500 0.171 0.000 1.423 122 K HN -0.478 7.900 8.250 0.213 0.000 0.438 123 G N -0.877 108.030 108.800 0.179 0.000 2.646 123 G HA2 0.304 nan 3.960 nan 0.000 0.291 123 G HA3 0.304 nan 3.960 nan 0.000 0.291 123 G C -1.811 173.151 174.900 0.103 0.000 1.445 123 G CA 0.478 45.657 45.100 0.132 0.000 0.814 123 G HN 0.241 8.639 8.290 0.180 0.000 0.495 124 T N -1.780 112.829 114.554 0.093 0.000 2.918 124 T HA 0.738 nan 4.350 nan 0.000 0.283 124 T C -1.411 173.349 174.700 0.100 0.000 1.001 124 T CA -2.142 60.012 62.100 0.090 0.000 1.041 124 T CB 1.718 70.630 68.868 0.073 0.000 1.028 124 T HN 0.077 8.370 8.240 0.090 0.000 0.511 125 L N 0.584 121.874 121.223 0.113 0.000 2.385 125 L HA 0.702 nan 4.340 nan 0.000 0.273 125 L C -2.297 174.632 176.870 0.099 0.000 0.990 125 L CA -0.540 54.363 54.840 0.105 0.000 0.821 125 L CB 2.915 45.036 42.059 0.103 0.000 1.279 125 L HN -0.256 8.052 8.230 0.130 0.000 0.412 126 T N 5.962 120.546 114.554 0.050 0.000 2.901 126 T HA 0.521 nan 4.350 nan 0.000 0.293 126 T C -1.972 172.730 174.700 0.003 0.000 1.084 126 T CA -1.545 60.587 62.100 0.052 0.000 1.008 126 T CB 3.018 71.913 68.868 0.046 0.000 1.170 126 T HN 0.392 8.537 8.240 0.023 0.108 0.509 127 L N 2.100 123.337 121.223 0.023 0.000 2.325 127 L HA 0.682 nan 4.340 nan 0.000 0.279 127 L C -1.089 175.781 176.870 -0.001 0.000 1.054 127 L CA -0.296 54.543 54.840 -0.002 0.000 0.804 127 L CB 2.131 44.209 42.059 0.032 0.000 1.200 127 L HN 0.269 8.530 8.230 0.052 0.000 0.436 128 K N 0.000 120.392 120.400 -0.014 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 128 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 128 K HN 0.000 8.234 8.250 -0.027 0.000 0.543