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 1sla_1_B DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGECLRVR GEVAADAKSF LLNLGKDDNN LCLHFNPRFN DATA SEQUENCE AHGDVNTIVC NSKDAGAWGA EQRESAFPFQ PGSVVEVCIS FNQTDLTIKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYL SAGGDFKIKC VAFE 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 0.000 177.635 177.584 0.084 0.000 1.274 1 A CA 0.000 52.104 52.037 0.112 0.000 0.836 1 A CB 0.000 19.073 19.000 0.122 0.000 0.831 2 C N 2.460 121.808 119.300 0.081 0.000 2.377 2 C HA 0.569 5.029 4.460 -0.000 0.000 0.341 2 C C 1.163 176.186 174.990 0.056 0.000 1.304 2 C CA 0.810 59.866 59.018 0.063 0.000 1.690 2 C CB -2.163 25.612 27.740 0.059 0.000 1.808 2 C HN 1.237 nan 8.230 nan 0.000 0.592 3 G N -0.195 108.640 108.800 0.059 0.000 3.015 3 G HA2 0.534 4.494 3.960 -0.000 0.000 0.281 3 G HA3 0.534 4.494 3.960 -0.000 0.000 0.281 3 G C -1.042 173.872 174.900 0.024 0.000 1.386 3 G CA -0.717 44.409 45.100 0.044 0.000 0.959 3 G HN 0.250 nan 8.290 nan 0.000 0.522 4 L N -0.142 121.082 121.223 0.002 0.000 2.573 4 L HA 0.343 4.683 4.340 -0.000 0.000 0.290 4 L C -0.274 176.582 176.870 -0.025 0.000 1.247 4 L CA 0.657 55.489 54.840 -0.013 0.000 0.876 4 L CB 0.675 42.716 42.059 -0.029 0.000 1.123 4 L HN 0.201 nan 8.230 nan 0.000 0.505 5 V N 4.913 124.811 119.914 -0.027 0.000 2.524 5 V HA 0.740 4.860 4.120 -0.000 0.000 0.297 5 V C -0.192 175.880 176.094 -0.037 0.000 1.035 5 V CA -0.276 61.984 62.300 -0.066 0.000 0.867 5 V CB 1.151 32.982 31.823 0.013 0.000 1.004 5 V HN 1.011 nan 8.190 nan 0.000 0.426 6 A N 3.569 126.345 122.820 -0.074 0.000 2.318 6 A HA 0.940 5.260 4.320 -0.000 0.000 0.317 6 A C -0.117 177.480 177.584 0.022 0.000 1.159 6 A CA -0.362 51.679 52.037 0.006 0.000 0.799 6 A CB 1.461 20.498 19.000 0.061 0.000 1.194 6 A HN 0.729 nan 8.150 nan 0.000 0.479 7 S N 0.649 116.388 115.700 0.065 0.000 2.709 7 S HA 0.602 5.072 4.470 -0.000 0.000 0.302 7 S C 0.211 174.836 174.600 0.043 0.000 1.127 7 S CA -0.550 57.712 58.200 0.103 0.000 0.905 7 S CB 1.107 64.394 63.200 0.144 0.000 1.151 7 S HN 1.067 nan 8.310 nan 0.000 0.510 8 N N -0.289 118.432 118.700 0.035 0.000 2.740 8 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 8 N C 0.019 175.500 175.510 -0.049 0.000 1.062 8 N CA 0.175 53.222 53.050 -0.005 0.000 0.704 8 N CB -1.159 37.323 38.487 -0.008 0.000 0.968 8 N HN 0.433 nan 8.380 nan 0.000 0.547 9 L N 0.990 122.182 121.223 -0.052 0.000 2.102 9 L HA 0.197 4.537 4.340 -0.000 0.000 0.202 9 L C 1.486 178.272 176.870 -0.139 0.000 1.076 9 L CA 1.690 56.451 54.840 -0.132 0.000 0.761 9 L CB -0.671 41.343 42.059 -0.075 0.000 0.921 9 L HN 0.637 nan 8.230 nan 0.000 0.444 10 N N 0.262 118.917 118.700 -0.074 0.000 2.738 10 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 10 N C -0.288 175.196 175.510 -0.043 0.000 1.047 10 N CA -0.033 52.987 53.050 -0.051 0.000 0.707 10 N CB -0.806 37.652 38.487 -0.048 0.000 0.937 10 N HN 0.102 nan 8.380 nan 0.000 0.545 11 L N 1.707 122.905 121.223 -0.043 0.000 2.367 11 L HA 0.277 4.617 4.340 -0.000 0.000 0.275 11 L C 0.307 177.242 176.870 0.108 0.000 1.129 11 L CA 0.477 55.323 54.840 0.010 0.000 0.839 11 L CB 0.761 42.814 42.059 -0.010 0.000 1.133 11 L HN 0.038 nan 8.230 nan 0.000 0.453 12 K N 5.160 125.673 120.400 0.188 0.000 2.221 12 K HA 0.539 4.859 4.320 -0.000 0.000 0.243 12 K C -2.522 174.275 176.600 0.328 0.000 0.968 12 K CA -1.980 54.470 56.287 0.271 0.000 0.846 12 K CB 0.972 33.549 32.500 0.128 0.000 1.141 12 K HN 0.310 nan 8.250 nan 0.000 0.434 13 P HA -0.096 nan 4.420 nan 0.000 0.265 13 P C 0.597 177.877 177.300 -0.033 0.000 1.187 13 P CA 1.261 64.266 63.100 -0.159 0.000 0.766 13 P CB 0.295 31.817 31.700 -0.295 0.000 0.820 14 G N 1.343 110.120 108.800 -0.038 0.000 2.195 14 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.246 14 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.246 14 G C -0.050 174.876 174.900 0.043 0.000 0.984 14 G CA -0.287 44.810 45.100 -0.004 0.000 0.633 14 G HN 0.556 nan 8.290 nan 0.000 0.525 15 E N -0.164 120.095 120.200 0.098 0.000 2.204 15 E HA 0.526 4.876 4.350 -0.000 0.000 0.276 15 E C -0.155 176.521 176.600 0.127 0.000 0.974 15 E CA -0.460 56.010 56.400 0.116 0.000 0.815 15 E CB 2.088 31.871 29.700 0.139 0.000 1.119 15 E HN 0.283 nan 8.360 nan 0.000 0.393 16 C N 3.761 123.117 119.300 0.093 0.000 2.358 16 C HA 0.610 5.070 4.460 -0.000 0.000 0.354 16 C C -0.635 174.391 174.990 0.060 0.000 1.183 16 C CA -0.513 58.542 59.018 0.062 0.000 2.150 16 C CB 0.066 27.822 27.740 0.026 0.000 2.361 16 C HN 0.685 nan 8.230 nan 0.000 0.535 17 L N 5.147 126.371 121.223 0.003 0.000 2.376 17 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 17 L C -0.488 176.313 176.870 -0.115 0.000 0.987 17 L CA -0.358 54.445 54.840 -0.062 0.000 0.828 17 L CB 1.009 43.038 42.059 -0.050 0.000 1.249 17 L HN 0.813 nan 8.230 nan 0.000 0.409 18 R N 4.239 124.643 120.500 -0.161 0.000 2.360 18 R HA 0.602 4.942 4.340 -0.000 0.000 0.318 18 R C -1.772 174.444 176.300 -0.141 0.000 0.950 18 R CA -0.480 55.545 56.100 -0.126 0.000 0.837 18 R CB 1.737 31.981 30.300 -0.093 0.000 1.165 18 R HN 0.436 nan 8.270 nan 0.000 0.458 19 V N 5.470 125.332 119.914 -0.087 0.000 2.378 19 V HA 0.438 4.557 4.120 -0.000 0.000 0.288 19 V C -0.132 175.988 176.094 0.043 0.000 1.016 19 V CA -0.729 61.550 62.300 -0.036 0.000 0.840 19 V CB 1.476 33.304 31.823 0.008 0.000 0.994 19 V HN 0.662 nan 8.190 nan 0.000 0.431 20 R N 3.108 123.618 120.500 0.017 0.000 2.445 20 R HA 0.763 5.103 4.340 -0.000 0.000 0.308 20 R C -0.029 176.263 176.300 -0.013 0.000 0.961 20 R CA -0.121 56.000 56.100 0.035 0.000 0.862 20 R CB 1.835 32.128 30.300 -0.011 0.000 1.144 20 R HN 0.878 nan 8.270 nan 0.000 0.447 21 G N 1.662 110.480 108.800 0.029 0.000 2.921 21 G HA2 0.283 4.243 3.960 -0.000 0.000 0.291 21 G HA3 0.283 4.243 3.960 -0.000 0.000 0.291 21 G C -1.608 173.183 174.900 -0.182 0.000 1.370 21 G CA -0.481 44.409 45.100 -0.349 0.000 0.847 21 G HN 0.528 nan 8.290 nan 0.000 0.532 22 E N -0.233 119.750 120.200 -0.361 0.000 2.216 22 E HA 0.485 4.835 4.350 -0.000 0.000 0.260 22 E C -0.831 175.723 176.600 -0.077 0.000 0.880 22 E CA -0.555 55.761 56.400 -0.139 0.000 0.765 22 E CB 2.046 31.660 29.700 -0.143 0.000 1.174 22 E HN 0.251 nan 8.360 nan 0.000 0.417 23 V N 3.210 123.131 119.914 0.012 0.000 2.508 23 V HA 0.243 4.363 4.120 -0.000 0.000 0.281 23 V C 0.670 176.731 176.094 -0.054 0.000 1.041 23 V CA -0.313 61.978 62.300 -0.015 0.000 1.016 23 V CB 0.835 32.653 31.823 -0.008 0.000 0.984 23 V HN 0.819 nan 8.190 nan 0.000 0.478 24 A N 4.399 127.183 122.820 -0.059 0.000 2.511 24 A HA 0.468 4.788 4.320 -0.000 0.000 0.242 24 A C 1.662 179.186 177.584 -0.099 0.000 1.069 24 A CA 0.333 52.331 52.037 -0.065 0.000 0.763 24 A CB 0.168 19.144 19.000 -0.039 0.000 1.001 24 A HN 1.439 nan 8.150 nan 0.000 0.498 25 A N 1.964 124.742 122.820 -0.070 0.000 2.084 25 A HA -0.133 4.187 4.320 -0.000 0.000 0.221 25 A C 1.029 178.564 177.584 -0.083 0.000 1.161 25 A CA 1.793 53.791 52.037 -0.065 0.000 0.653 25 A CB -0.357 18.619 19.000 -0.039 0.000 0.802 25 A HN 0.887 nan 8.150 nan 0.000 0.457 26 D N -1.242 119.106 120.400 -0.087 0.000 2.804 26 D HA 0.447 5.087 4.640 -0.000 0.000 0.308 26 D C 0.196 176.432 176.300 -0.107 0.000 1.371 26 D CA 0.196 54.147 54.000 -0.081 0.000 0.823 26 D CB -0.157 40.618 40.800 -0.042 0.000 1.126 26 D HN 0.297 nan 8.370 nan 0.000 0.467 27 A N 0.818 123.509 122.820 -0.214 0.000 2.531 27 A HA 0.161 4.481 4.320 -0.000 0.000 0.236 27 A C 0.860 178.357 177.584 -0.145 0.000 1.062 27 A CA 0.106 51.998 52.037 -0.242 0.000 0.760 27 A CB 0.755 19.435 19.000 -0.533 0.000 0.995 27 A HN 0.078 nan 8.150 nan 0.000 0.501 28 K N -0.159 120.285 120.400 0.074 0.000 2.450 28 K HA 0.230 4.550 4.320 -0.000 0.000 0.206 28 K C -0.380 176.410 176.600 0.317 0.000 1.148 28 K CA 0.911 57.304 56.287 0.176 0.000 1.014 28 K CB 0.658 33.210 32.500 0.086 0.000 0.966 28 K HN 1.141 nan 8.250 nan 0.000 0.566 29 S N -1.037 114.903 115.700 0.400 0.000 2.752 29 S HA 0.446 4.916 4.470 -0.000 0.000 0.279 29 S C -1.403 173.400 174.600 0.338 0.000 0.949 29 S CA -1.322 57.082 58.200 0.340 0.000 0.916 29 S CB -0.245 63.051 63.200 0.160 0.000 1.157 29 S HN 0.181 nan 8.310 nan 0.000 0.459 30 F N 1.072 121.056 119.950 0.058 0.000 2.686 30 F HA 0.912 5.439 4.527 -0.000 0.000 0.311 30 F C -1.723 173.994 175.800 -0.139 0.000 1.128 30 F CA -1.272 56.720 58.000 -0.013 0.000 0.946 30 F CB 1.210 40.176 39.000 -0.055 0.000 1.336 30 F HN 0.860 nan 8.300 nan 0.000 0.457 31 L N 0.997 122.304 121.223 0.140 0.000 2.479 31 L HA 0.763 5.103 4.340 -0.000 0.000 0.255 31 L C -2.027 174.950 176.870 0.180 0.000 1.026 31 L CA -1.197 53.641 54.840 -0.004 0.000 0.842 31 L CB 1.658 43.711 42.059 -0.009 0.000 1.444 31 L HN 0.931 nan 8.230 nan 0.000 0.409 32 L N 2.128 123.447 121.223 0.160 0.000 2.439 32 L HA 0.527 4.867 4.340 -0.000 0.000 0.270 32 L C -0.766 176.196 176.870 0.154 0.000 0.972 32 L CA -0.338 54.606 54.840 0.174 0.000 0.836 32 L CB 2.082 44.232 42.059 0.151 0.000 1.255 32 L HN 0.622 nan 8.230 nan 0.000 0.404 33 N N 3.666 122.450 118.700 0.139 0.000 2.405 33 N HA 0.825 5.565 4.740 -0.000 0.000 0.299 33 N C -1.119 174.438 175.510 0.078 0.000 1.075 33 N CA -0.430 52.723 53.050 0.171 0.000 0.884 33 N CB 2.562 41.191 38.487 0.237 0.000 1.194 33 N HN 0.285 nan 8.380 nan 0.000 0.491 34 L N 0.182 121.471 121.223 0.111 0.000 2.466 34 L HA 0.813 5.153 4.340 -0.000 0.000 0.258 34 L C 0.748 177.684 176.870 0.110 0.000 0.973 34 L CA -0.412 54.470 54.840 0.070 0.000 0.826 34 L CB 2.218 44.271 42.059 -0.010 0.000 1.372 34 L HN 0.751 nan 8.230 nan 0.000 0.409 35 G N 0.955 109.820 108.800 0.109 0.000 2.491 35 G HA2 0.085 4.045 3.960 -0.000 0.000 0.183 35 G HA3 0.085 4.045 3.960 -0.000 0.000 0.183 35 G C -0.230 174.709 174.900 0.065 0.000 1.221 35 G CA -0.255 44.886 45.100 0.069 0.000 0.996 35 G HN 0.389 nan 8.290 nan 0.000 0.474 36 K N 0.282 120.691 120.400 0.015 0.000 2.214 36 K HA 0.319 4.639 4.320 -0.000 0.000 0.201 36 K C -0.003 176.515 176.600 -0.137 0.000 1.049 36 K CA 1.490 57.759 56.287 -0.031 0.000 0.978 36 K CB 0.228 32.699 32.500 -0.049 0.000 0.842 36 K HN 0.671 nan 8.250 nan 0.000 0.474 37 D N -2.098 118.131 120.400 -0.284 0.000 2.692 37 D HA -0.027 4.613 4.640 -0.000 0.000 0.290 37 D C -0.243 175.680 176.300 -0.627 0.000 1.281 37 D CA -0.688 52.877 54.000 -0.725 0.000 0.804 37 D CB 0.352 40.883 40.800 -0.449 0.000 1.331 37 D HN -0.176 nan 8.370 nan 0.000 0.432 38 D N -1.022 118.939 120.400 -0.731 0.000 2.271 38 D HA -0.154 4.486 4.640 -0.000 0.000 0.207 38 D C 0.527 176.707 176.300 -0.200 0.000 0.983 38 D CA 1.629 55.484 54.000 -0.241 0.000 0.878 38 D CB -0.105 40.623 40.800 -0.120 0.000 0.920 38 D HN 0.444 nan 8.370 nan 0.000 0.479 39 N N -1.296 117.266 118.700 -0.231 0.000 2.280 39 N HA 0.130 4.870 4.740 -0.000 0.000 0.192 39 N C -0.688 174.708 175.510 -0.191 0.000 1.109 39 N CA -0.042 52.876 53.050 -0.220 0.000 0.855 39 N CB 0.464 38.842 38.487 -0.182 0.000 0.974 39 N HN 0.025 nan 8.380 nan 0.000 0.482 40 N N 0.601 119.210 118.700 -0.153 0.000 2.690 40 N HA 0.280 5.020 4.740 -0.000 0.000 0.255 40 N C -1.706 173.782 175.510 -0.037 0.000 1.195 40 N CA -0.218 52.778 53.050 -0.090 0.000 0.790 40 N CB 1.280 39.722 38.487 -0.074 0.000 1.216 40 N HN -0.031 nan 8.380 nan 0.000 0.528 41 L N 0.907 122.124 121.223 -0.010 0.000 2.296 41 L HA 0.395 4.735 4.340 -0.000 0.000 0.286 41 L C 1.339 178.279 176.870 0.117 0.000 1.023 41 L CA -0.936 53.946 54.840 0.071 0.000 0.812 41 L CB 1.215 43.333 42.059 0.099 0.000 1.223 41 L HN 0.647 nan 8.230 nan 0.000 0.421 42 C N 2.015 121.385 119.300 0.116 0.000 2.514 42 C HA 0.399 4.859 4.460 -0.000 0.000 0.271 42 C C 0.304 175.398 174.990 0.173 0.000 1.399 42 C CA -0.233 58.886 59.018 0.169 0.000 1.765 42 C CB -0.604 27.221 27.740 0.142 0.000 1.893 42 C HN 0.666 nan 8.230 nan 0.000 0.531 43 L N 0.512 121.788 121.223 0.087 0.000 2.614 43 L HA 0.473 4.813 4.340 -0.000 0.000 0.264 43 L C -1.334 175.583 176.870 0.079 0.000 0.940 43 L CA -0.340 54.474 54.840 -0.043 0.000 0.903 43 L CB 1.151 43.165 42.059 -0.075 0.000 1.306 43 L HN 0.394 nan 8.230 nan 0.000 0.410 44 H N 4.863 123.909 119.070 -0.040 0.000 2.718 44 H HA 0.413 4.969 4.556 -0.000 0.000 0.295 44 H C -1.774 173.552 175.328 -0.004 0.000 1.051 44 H CA -0.551 55.537 56.048 0.066 0.000 1.260 44 H CB 0.667 30.547 29.762 0.197 0.000 1.403 44 H HN 0.486 nan 8.280 nan 0.000 0.488 45 F N 5.396 125.129 119.950 -0.362 0.000 2.368 45 F HA 0.292 4.819 4.527 -0.000 0.000 0.362 45 F C -0.388 175.074 175.800 -0.563 0.000 1.137 45 F CA -0.327 57.446 58.000 -0.378 0.000 1.161 45 F CB 0.137 39.001 39.000 -0.227 0.000 1.265 45 F HN 0.654 nan 8.300 nan 0.000 0.530 46 N N 7.645 125.800 118.700 -0.907 0.000 2.776 46 N HA 0.351 5.091 4.740 -0.000 0.000 0.245 46 N C -2.862 172.161 175.510 -0.812 0.000 1.121 46 N CA -1.910 50.626 53.050 -0.857 0.000 0.852 46 N CB 1.085 39.135 38.487 -0.729 0.000 1.142 46 N HN 0.202 nan 8.380 nan 0.000 0.514 47 P HA 0.148 nan 4.420 nan 0.000 0.279 47 P C -1.022 175.974 177.300 -0.505 0.000 1.318 47 P CA 0.064 62.647 63.100 -0.861 0.000 0.819 47 P CB 0.353 31.112 31.700 -1.567 0.000 0.927 48 R N 3.582 123.940 120.500 -0.237 0.000 2.198 48 R HA 0.283 4.623 4.340 -0.000 0.000 0.339 48 R C 0.476 176.702 176.300 -0.124 0.000 1.020 48 R CA -0.391 55.646 56.100 -0.105 0.000 0.864 48 R CB 0.258 30.514 30.300 -0.073 0.000 1.105 48 R HN 0.396 nan 8.270 nan 0.000 0.463 49 F N 1.186 121.189 119.950 0.088 0.000 2.146 49 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 49 F C 1.028 176.793 175.800 -0.059 0.000 1.096 49 F CA 0.950 58.989 58.000 0.065 0.000 1.275 49 F CB 0.110 39.215 39.000 0.174 0.000 1.008 49 F HN 0.460 nan 8.300 nan 0.000 0.480 50 N N -0.233 118.560 118.700 0.155 0.000 3.547 50 N HA 0.438 5.178 4.740 -0.000 0.000 0.203 50 N C -1.681 173.855 175.510 0.042 0.000 1.410 50 N CA 0.318 53.400 53.050 0.053 0.000 0.811 50 N CB 0.301 38.821 38.487 0.056 0.000 1.665 50 N HN 0.180 nan 8.380 nan 0.000 0.686 51 A N 1.661 124.493 122.820 0.020 0.000 2.599 51 A HA 0.561 4.881 4.320 -0.000 0.000 0.294 51 A C -0.511 177.094 177.584 0.035 0.000 1.055 51 A CA -0.543 51.482 52.037 -0.020 0.000 0.683 51 A CB 0.693 19.712 19.000 0.032 0.000 1.278 51 A HN 0.654 nan 8.150 nan 0.000 0.412 52 H N 0.288 119.344 119.070 -0.023 0.000 2.741 52 H HA -0.242 4.314 4.556 -0.000 0.000 0.305 52 H C 1.449 176.749 175.328 -0.047 0.000 1.169 52 H CA 1.948 57.974 56.048 -0.037 0.000 1.144 52 H CB -1.329 28.400 29.762 -0.054 0.000 1.397 52 H HN 2.536 nan 8.280 nan 0.000 0.409 53 G N -0.155 108.659 108.800 0.023 0.000 2.184 53 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.264 53 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.264 53 G C -0.043 174.844 174.900 -0.023 0.000 0.975 53 G CA 0.561 45.660 45.100 -0.003 0.000 0.642 53 G HN 0.581 nan 8.290 nan 0.000 0.536 54 D N -0.588 119.796 120.400 -0.026 0.000 2.272 54 D HA 0.643 5.283 4.640 -0.000 0.000 0.247 54 D C -0.339 175.903 176.300 -0.097 0.000 0.990 54 D CA -0.294 53.663 54.000 -0.072 0.000 0.931 54 D CB 2.474 43.221 40.800 -0.089 0.000 1.195 54 D HN 0.088 nan 8.370 nan 0.000 0.477 55 V N 1.866 121.688 119.914 -0.154 0.000 2.623 55 V HA 0.192 4.311 4.120 -0.000 0.000 0.304 55 V C 0.164 176.039 176.094 -0.365 0.000 1.054 55 V CA -0.885 61.299 62.300 -0.193 0.000 0.882 55 V CB 1.615 33.360 31.823 -0.130 0.000 1.002 55 V HN 0.645 nan 8.190 nan 0.000 0.424 56 N N 1.905 120.237 118.700 -0.613 0.000 2.699 56 N HA -0.184 4.556 4.740 -0.000 0.000 0.256 56 N C -0.005 174.827 175.510 -1.129 0.000 0.993 56 N CA 1.286 53.566 53.050 -1.284 0.000 0.759 56 N CB -0.186 37.858 38.487 -0.738 0.000 0.906 56 N HN 0.811 nan 8.380 nan 0.000 0.541 57 T N -0.372 113.695 114.554 -0.811 0.000 2.916 57 T HA 0.604 4.954 4.350 -0.000 0.000 0.305 57 T C -0.595 174.046 174.700 -0.098 0.000 1.119 57 T CA -0.667 61.251 62.100 -0.304 0.000 1.008 57 T CB 1.630 70.366 68.868 -0.220 0.000 1.129 57 T HN 0.146 nan 8.240 nan 0.000 0.480 58 I N 3.815 124.370 120.570 -0.024 0.000 2.315 58 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 58 I C -0.426 175.568 176.117 -0.205 0.000 1.006 58 I CA -0.964 60.243 61.300 -0.155 0.000 1.265 58 I CB 1.764 39.679 38.000 -0.141 0.000 1.387 58 I HN 0.328 nan 8.210 nan 0.000 0.475 59 V N 6.300 126.048 119.914 -0.277 0.000 2.347 59 V HA 0.282 4.402 4.120 -0.000 0.000 0.280 59 V C -0.186 175.767 176.094 -0.234 0.000 1.021 59 V CA -0.412 61.759 62.300 -0.214 0.000 0.847 59 V CB 1.358 33.048 31.823 -0.222 0.000 0.990 59 V HN 0.809 nan 8.190 nan 0.000 0.444 60 C N 5.087 124.337 119.300 -0.084 0.000 2.376 60 C HA 0.778 5.238 4.460 -0.000 0.000 0.335 60 C C 0.281 175.267 174.990 -0.007 0.000 1.229 60 C CA -0.441 58.513 59.018 -0.106 0.000 1.867 60 C CB 1.182 28.937 27.740 0.024 0.000 2.319 60 C HN 0.938 nan 8.230 nan 0.000 0.515 61 N N 0.084 118.720 118.700 -0.106 0.000 2.927 61 N HA 0.546 5.286 4.740 -0.000 0.000 0.248 61 N C -1.047 174.630 175.510 0.279 0.000 1.443 61 N CA -0.175 53.013 53.050 0.229 0.000 0.870 61 N CB 2.199 40.793 38.487 0.177 0.000 1.444 61 N HN 0.783 nan 8.380 nan 0.000 0.519 62 S N -0.130 115.869 115.700 0.498 0.000 2.677 62 S HA 0.702 5.172 4.470 -0.000 0.000 0.304 62 S C -0.914 173.909 174.600 0.372 0.000 1.108 62 S CA -0.700 57.751 58.200 0.418 0.000 0.944 62 S CB 2.335 65.800 63.200 0.441 0.000 1.127 62 S HN 0.532 nan 8.310 nan 0.000 0.511 63 K N 0.596 121.085 120.400 0.148 0.000 2.565 63 K HA 0.285 4.605 4.320 -0.000 0.000 0.249 63 K C -2.279 174.280 176.600 -0.068 0.000 0.958 63 K CA -0.307 55.925 56.287 -0.092 0.000 0.806 63 K CB 1.529 33.731 32.500 -0.496 0.000 1.194 63 K HN 0.769 nan 8.250 nan 0.000 0.434 64 D N 2.899 123.266 120.400 -0.055 0.000 2.440 64 D HA 0.321 4.961 4.640 -0.000 0.000 0.239 64 D C -0.260 175.994 176.300 -0.077 0.000 1.084 64 D CA 0.215 54.193 54.000 -0.038 0.000 0.843 64 D CB 1.423 42.228 40.800 0.009 0.000 1.097 64 D HN 0.765 nan 8.370 nan 0.000 0.531 65 A N 3.154 125.919 122.820 -0.092 0.000 2.610 65 A HA -0.004 4.316 4.320 -0.000 0.000 0.299 65 A C 1.524 179.028 177.584 -0.133 0.000 1.487 65 A CA 1.776 53.754 52.037 -0.098 0.000 0.743 65 A CB -1.981 16.982 19.000 -0.063 0.000 1.070 65 A HN 1.620 nan 8.150 nan 0.000 0.439 66 G N -2.157 106.519 108.800 -0.207 0.000 2.304 66 G HA2 0.125 4.085 3.960 -0.000 0.000 0.252 66 G HA3 0.125 4.085 3.960 -0.000 0.000 0.252 66 G C 0.884 175.591 174.900 -0.322 0.000 1.014 66 G CA 1.239 46.176 45.100 -0.271 0.000 0.619 66 G HN 2.579 nan 8.290 nan 0.000 0.525 67 A N 0.111 122.806 122.820 -0.208 0.000 2.302 67 A HA 0.577 4.897 4.320 -0.000 0.000 0.295 67 A C 0.244 177.771 177.584 -0.094 0.000 1.235 67 A CA -0.289 51.673 52.037 -0.126 0.000 0.876 67 A CB 0.076 19.056 19.000 -0.032 0.000 1.133 67 A HN 0.522 nan 8.150 nan 0.000 0.533 68 W N 1.973 123.271 121.300 -0.004 0.000 2.148 68 W HA 0.385 5.045 4.660 -0.000 0.000 0.347 68 W C 1.101 177.640 176.519 0.033 0.000 1.288 68 W CA 0.717 58.065 57.345 0.004 0.000 1.252 68 W CB 0.846 30.298 29.460 -0.013 0.000 1.156 68 W HN 0.889 nan 8.180 nan 0.000 0.580 69 G N 0.207 109.249 108.800 0.404 0.000 2.702 69 G HA2 0.605 4.565 3.960 -0.000 0.000 0.254 69 G HA3 0.605 4.565 3.960 -0.000 0.000 0.254 69 G C -1.227 173.801 174.900 0.214 0.000 1.380 69 G CA -0.865 44.390 45.100 0.258 0.000 1.042 69 G HN 0.687 nan 8.290 nan 0.000 0.557 70 A N -0.224 122.693 122.820 0.162 0.000 2.354 70 A HA 0.493 4.813 4.320 -0.000 0.000 0.281 70 A C 0.348 178.018 177.584 0.145 0.000 1.174 70 A CA -0.260 51.847 52.037 0.116 0.000 0.828 70 A CB -0.104 18.941 19.000 0.076 0.000 1.099 70 A HN 0.589 nan 8.150 nan 0.000 0.516 71 E N 1.039 121.298 120.200 0.098 0.000 2.404 71 E HA 0.197 4.547 4.350 -0.000 0.000 0.261 71 E C -0.053 176.623 176.600 0.126 0.000 1.074 71 E CA 0.071 56.533 56.400 0.103 0.000 0.917 71 E CB 0.535 30.237 29.700 0.003 0.000 0.965 71 E HN 0.680 nan 8.360 nan 0.000 0.433 72 Q N 2.733 122.646 119.800 0.188 0.000 2.347 72 Q HA 0.273 4.613 4.340 -0.000 0.000 0.265 72 Q C -1.127 174.927 176.000 0.089 0.000 1.024 72 Q CA -0.567 55.342 55.803 0.177 0.000 0.731 72 Q CB 1.057 30.005 28.738 0.351 0.000 1.245 72 Q HN 0.346 nan 8.270 nan 0.000 0.472 73 R N 2.037 122.544 120.500 0.011 0.000 2.457 73 R HA 0.346 4.686 4.340 -0.000 0.000 0.284 73 R C -0.746 175.501 176.300 -0.089 0.000 1.024 73 R CA -0.227 55.842 56.100 -0.052 0.000 1.025 73 R CB 1.001 31.265 30.300 -0.060 0.000 1.063 73 R HN 0.566 nan 8.270 nan 0.000 0.493 74 E N 0.510 120.627 120.200 -0.138 0.000 2.293 74 E HA 0.145 4.495 4.350 -0.000 0.000 0.270 74 E C -0.174 176.358 176.600 -0.114 0.000 0.879 74 E CA -0.317 55.978 56.400 -0.176 0.000 0.756 74 E CB 2.163 31.641 29.700 -0.370 0.000 1.208 74 E HN 0.742 nan 8.360 nan 0.000 0.428 75 S N 0.349 115.978 115.700 -0.118 0.000 2.456 75 S HA 0.153 4.623 4.470 -0.000 0.000 0.224 75 S C 1.119 175.674 174.600 -0.075 0.000 1.035 75 S CA 0.076 58.214 58.200 -0.103 0.000 0.940 75 S CB 0.087 63.216 63.200 -0.119 0.000 0.799 75 S HN 0.553 nan 8.310 nan 0.000 0.508 76 A N 1.633 124.365 122.820 -0.146 0.000 2.566 76 A HA 0.457 4.777 4.320 -0.000 0.000 0.245 76 A C -0.498 177.103 177.584 0.029 0.000 1.056 76 A CA 0.233 52.184 52.037 -0.143 0.000 0.757 76 A CB -0.659 18.157 19.000 -0.307 0.000 0.979 76 A HN 0.605 nan 8.150 nan 0.000 0.508 77 F N 5.299 125.120 119.950 -0.215 0.000 2.872 77 F HA 0.355 4.882 4.527 -0.000 0.000 0.363 77 F C -2.143 173.420 175.800 -0.394 0.000 1.357 77 F CA -1.411 56.425 58.000 -0.273 0.000 1.174 77 F CB 2.006 40.918 39.000 -0.147 0.000 1.860 77 F HN 0.477 nan 8.300 nan 0.000 0.615 78 P HA 0.203 nan 4.420 nan 0.000 0.218 78 P C -1.195 175.693 177.300 -0.687 0.000 1.793 78 P CA 0.273 63.042 63.100 -0.552 0.000 0.941 78 P CB -0.520 30.926 31.700 -0.424 0.000 1.919 79 F N -0.126 119.731 119.950 -0.155 0.000 2.540 79 F HA 0.478 5.005 4.527 -0.000 0.000 0.317 79 F C 0.504 176.502 175.800 0.330 0.000 1.104 79 F CA -0.787 57.197 58.000 -0.027 0.000 0.913 79 F CB 2.159 40.940 39.000 -0.366 0.000 1.170 79 F HN -0.081 nan 8.300 nan 0.000 0.450 80 Q N 2.970 123.090 119.800 0.533 0.000 2.375 80 Q HA 0.512 4.852 4.340 -0.000 0.000 0.271 80 Q C -2.780 173.380 176.000 0.267 0.000 1.074 80 Q CA -2.333 53.718 55.803 0.414 0.000 0.808 80 Q CB 2.612 31.487 28.738 0.228 0.000 1.327 80 Q HN 0.254 nan 8.270 nan 0.000 0.441 81 P HA 0.050 nan 4.420 nan 0.000 0.269 81 P C 0.419 177.701 177.300 -0.030 0.000 1.209 81 P CA 0.699 63.716 63.100 -0.139 0.000 0.776 81 P CB 0.526 32.121 31.700 -0.176 0.000 0.876 82 G N 0.960 109.730 108.800 -0.050 0.000 2.148 82 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.254 82 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.254 82 G C 0.185 175.091 174.900 0.010 0.000 0.981 82 G CA 0.369 45.458 45.100 -0.019 0.000 0.670 82 G HN 0.782 nan 8.290 nan 0.000 0.528 83 S N -1.561 114.162 115.700 0.039 0.000 2.648 83 S HA 0.811 5.281 4.470 -0.000 0.000 0.305 83 S C -0.117 174.519 174.600 0.059 0.000 1.094 83 S CA -0.573 57.661 58.200 0.057 0.000 0.983 83 S CB 2.797 66.052 63.200 0.092 0.000 1.101 83 S HN 0.912 nan 8.310 nan 0.000 0.514 84 V N 1.526 121.471 119.914 0.053 0.000 2.583 84 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 84 V C -0.255 175.900 176.094 0.101 0.000 1.051 84 V CA -0.333 61.997 62.300 0.049 0.000 1.010 84 V CB 0.959 32.796 31.823 0.024 0.000 0.988 84 V HN 0.754 nan 8.190 nan 0.000 0.478 85 V N 4.087 124.082 119.914 0.135 0.000 2.823 85 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 85 V C -0.421 175.782 176.094 0.182 0.000 1.072 85 V CA -0.671 61.747 62.300 0.196 0.000 0.937 85 V CB 2.091 34.052 31.823 0.230 0.000 1.013 85 V HN 0.983 nan 8.190 nan 0.000 0.430 86 E N 2.552 122.858 120.200 0.177 0.000 2.265 86 E HA 0.656 5.006 4.350 -0.000 0.000 0.262 86 E C -1.378 175.299 176.600 0.129 0.000 0.889 86 E CA -0.503 55.972 56.400 0.125 0.000 0.789 86 E CB 2.120 31.863 29.700 0.072 0.000 1.221 86 E HN 0.647 nan 8.360 nan 0.000 0.414 87 V N 0.919 120.884 119.914 0.086 0.000 3.019 87 V HA 0.785 4.905 4.120 -0.000 0.000 0.317 87 V C -0.763 175.287 176.094 -0.073 0.000 1.094 87 V CA -0.913 61.396 62.300 0.015 0.000 1.000 87 V CB 1.581 33.356 31.823 -0.080 0.000 1.060 87 V HN 0.822 nan 8.190 nan 0.000 0.443 88 C N 3.916 123.142 119.300 -0.124 0.000 2.551 88 C HA 0.755 5.215 4.460 -0.000 0.000 0.332 88 C C -0.728 174.154 174.990 -0.179 0.000 1.139 88 C CA -0.389 58.554 59.018 -0.125 0.000 1.328 88 C CB -0.130 27.564 27.740 -0.076 0.000 1.903 88 C HN 0.907 nan 8.230 nan 0.000 0.459 89 I N 5.443 125.913 120.570 -0.165 0.000 2.389 89 I HA 0.365 4.534 4.170 -0.000 0.000 0.288 89 I C 0.073 176.153 176.117 -0.061 0.000 0.999 89 I CA 0.043 61.246 61.300 -0.163 0.000 1.129 89 I CB 1.932 39.818 38.000 -0.190 0.000 1.288 89 I HN 0.586 nan 8.210 nan 0.000 0.444 90 S N 5.781 121.455 115.700 -0.042 0.000 2.462 90 S HA 0.470 4.940 4.470 -0.000 0.000 0.294 90 S C -0.625 174.046 174.600 0.119 0.000 1.144 90 S CA -0.438 57.778 58.200 0.027 0.000 1.088 90 S CB 1.196 64.388 63.200 -0.014 0.000 1.009 90 S HN 0.381 nan 8.310 nan 0.000 0.484 91 F N 4.248 124.187 119.950 -0.019 0.000 2.410 91 F HA 0.535 5.061 4.527 -0.000 0.000 0.349 91 F C 0.071 175.871 175.800 0.001 0.000 1.117 91 F CA -0.898 57.102 58.000 -0.001 0.000 1.104 91 F CB 0.480 39.489 39.000 0.016 0.000 1.122 91 F HN 0.484 nan 8.300 nan 0.000 0.483 92 N N 3.882 122.305 118.700 -0.461 0.000 2.761 92 N HA 0.143 4.883 4.740 -0.000 0.000 0.283 92 N C 0.360 175.485 175.510 -0.642 0.000 1.377 92 N CA -0.552 52.230 53.050 -0.447 0.000 0.791 92 N CB 1.474 39.849 38.487 -0.187 0.000 1.540 92 N HN 0.711 nan 8.380 nan 0.000 0.539 93 Q N 0.073 119.643 119.800 -0.385 0.000 1.994 93 Q HA -0.085 4.255 4.340 -0.000 0.000 0.198 93 Q C 1.288 177.203 176.000 -0.142 0.000 0.976 93 Q CA 2.207 57.839 55.803 -0.285 0.000 0.828 93 Q CB -0.127 28.511 28.738 -0.168 0.000 0.894 93 Q HN 0.803 nan 8.270 nan 0.000 0.432 94 T N -1.603 112.896 114.554 -0.092 0.000 3.067 94 T HA 0.010 4.360 4.350 -0.000 0.000 0.261 94 T C -0.104 174.591 174.700 -0.009 0.000 1.110 94 T CA 0.723 62.801 62.100 -0.037 0.000 1.113 94 T CB -0.066 68.782 68.868 -0.033 0.000 0.917 94 T HN 0.545 nan 8.240 nan 0.000 0.499 95 D N -0.467 119.926 120.400 -0.012 0.000 2.692 95 D HA 0.525 5.165 4.640 -0.000 0.000 0.290 95 D C -1.571 174.769 176.300 0.068 0.000 1.281 95 D CA -0.979 53.048 54.000 0.046 0.000 0.804 95 D CB 0.343 41.157 40.800 0.024 0.000 1.331 95 D HN 0.044 nan 8.370 nan 0.000 0.432 96 L N -0.584 120.719 121.223 0.133 0.000 2.334 96 L HA 0.759 5.099 4.340 -0.000 0.000 0.270 96 L C 0.044 176.917 176.870 0.004 0.000 1.018 96 L CA -0.280 54.629 54.840 0.116 0.000 0.811 96 L CB 2.191 44.354 42.059 0.173 0.000 1.271 96 L HN 0.542 nan 8.230 nan 0.000 0.443 97 T N 2.542 117.053 114.554 -0.071 0.000 2.930 97 T HA 0.600 4.950 4.350 -0.000 0.000 0.313 97 T C -0.328 174.206 174.700 -0.277 0.000 1.019 97 T CA -0.229 61.770 62.100 -0.169 0.000 1.004 97 T CB 0.366 69.170 68.868 -0.107 0.000 0.987 97 T HN 0.231 nan 8.240 nan 0.000 0.456 98 I N 2.904 123.156 120.570 -0.531 0.000 2.353 98 I HA 0.441 4.611 4.170 -0.000 0.000 0.293 98 I C 0.328 176.182 176.117 -0.437 0.000 0.992 98 I CA -0.702 60.240 61.300 -0.597 0.000 1.268 98 I CB 1.286 38.689 38.000 -0.995 0.000 1.387 98 I HN 0.292 nan 8.210 nan 0.000 0.478 99 K N 7.358 127.614 120.400 -0.240 0.000 2.425 99 K HA 0.535 4.855 4.320 -0.000 0.000 0.259 99 K C -0.930 175.667 176.600 -0.004 0.000 0.978 99 K CA -0.522 55.699 56.287 -0.110 0.000 0.883 99 K CB 0.909 33.360 32.500 -0.081 0.000 1.110 99 K HN 0.569 nan 8.250 nan 0.000 0.436 100 L N 5.387 126.668 121.223 0.096 0.000 2.466 100 L HA 0.254 4.594 4.340 -0.000 0.000 0.257 100 L C -1.478 175.449 176.870 0.095 0.000 1.189 100 L CA -2.108 52.833 54.840 0.168 0.000 0.813 100 L CB 0.556 42.742 42.059 0.212 0.000 1.118 100 L HN 0.560 nan 8.230 nan 0.000 0.471 101 P HA -0.177 nan 4.420 nan 0.000 0.217 101 P C 0.483 177.796 177.300 0.022 0.000 1.148 101 P CA 1.126 64.257 63.100 0.052 0.000 0.828 101 P CB -0.001 31.733 31.700 0.058 0.000 0.783 102 D N -2.295 118.105 120.400 0.000 0.000 2.349 102 D HA 0.102 4.742 4.640 -0.000 0.000 0.224 102 D C 1.433 177.766 176.300 0.055 0.000 1.029 102 D CA 0.602 54.609 54.000 0.012 0.000 0.879 102 D CB -0.820 39.968 40.800 -0.021 0.000 0.906 102 D HN 0.230 nan 8.370 nan 0.000 0.528 103 G N -0.551 108.294 108.800 0.075 0.000 2.213 103 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.236 103 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.236 103 G C -0.002 174.983 174.900 0.142 0.000 0.991 103 G CA 0.010 45.161 45.100 0.084 0.000 0.629 103 G HN 0.426 nan 8.290 nan 0.000 0.517 104 Y N 2.416 122.742 120.300 0.042 0.000 2.597 104 Y HA 0.497 5.047 4.550 -0.000 0.000 0.336 104 Y C 0.353 176.334 175.900 0.135 0.000 1.216 104 Y CA 0.092 58.242 58.100 0.084 0.000 1.463 104 Y CB 0.634 39.144 38.460 0.084 0.000 1.303 104 Y HN 0.387 nan 8.280 nan 0.000 0.576 105 E N 6.797 126.730 120.200 -0.445 0.000 2.275 105 E HA 0.483 4.833 4.350 -0.000 0.000 0.270 105 E C -1.882 174.401 176.600 -0.529 0.000 0.882 105 E CA -0.686 55.483 56.400 -0.386 0.000 0.758 105 E CB 1.187 30.796 29.700 -0.150 0.000 1.195 105 E HN 0.483 nan 8.360 nan 0.000 0.419 106 F N 1.302 120.948 119.950 -0.507 0.000 2.692 106 F HA 0.682 5.209 4.527 -0.000 0.000 0.320 106 F C -1.261 174.494 175.800 -0.076 0.000 1.123 106 F CA -1.047 56.777 58.000 -0.294 0.000 0.961 106 F CB 1.200 40.043 39.000 -0.262 0.000 1.383 106 F HN 0.182 nan 8.300 nan 0.000 0.483 107 K N 0.582 121.095 120.400 0.188 0.000 2.340 107 K HA 0.644 4.964 4.320 -0.000 0.000 0.244 107 K C -2.200 174.584 176.600 0.308 0.000 0.973 107 K CA -0.829 55.524 56.287 0.110 0.000 0.828 107 K CB 2.819 35.365 32.500 0.075 0.000 1.226 107 K HN 0.669 nan 8.250 nan 0.000 0.437 108 F N 3.202 123.200 119.950 0.080 0.000 2.573 108 F HA 0.326 4.853 4.527 -0.000 0.000 0.316 108 F C -2.459 173.397 175.800 0.095 0.000 1.148 108 F CA -2.103 55.977 58.000 0.133 0.000 0.940 108 F CB 1.681 40.770 39.000 0.148 0.000 1.214 108 F HN 0.297 nan 8.300 nan 0.000 0.448 109 P HA 0.017 nan 4.420 nan 0.000 0.271 109 P C -0.766 176.533 177.300 -0.002 0.000 1.218 109 P CA -0.107 62.893 63.100 -0.167 0.000 0.780 109 P CB 0.784 32.343 31.700 -0.236 0.000 0.901 110 N N 2.621 121.370 118.700 0.082 0.000 3.245 110 N HA 0.035 4.775 4.740 -0.000 0.000 0.296 110 N C 1.209 176.786 175.510 0.111 0.000 1.254 110 N CA -0.092 53.056 53.050 0.163 0.000 1.190 110 N CB -0.480 38.103 38.487 0.159 0.000 1.460 110 N HN 0.234 nan 8.380 nan 0.000 0.538 111 R N 0.515 121.076 120.500 0.102 0.000 2.103 111 R HA -0.085 4.255 4.340 -0.000 0.000 0.242 111 R C 1.521 177.873 176.300 0.085 0.000 1.142 111 R CA 1.182 57.326 56.100 0.073 0.000 0.960 111 R CB -0.090 30.259 30.300 0.082 0.000 0.858 111 R HN 0.420 nan 8.270 nan 0.000 0.439 112 L N 0.525 121.817 121.223 0.115 0.000 2.376 112 L HA -0.035 4.304 4.340 -0.000 0.000 0.219 112 L C 0.118 177.039 176.870 0.085 0.000 1.133 112 L CA 0.424 55.319 54.840 0.092 0.000 0.816 112 L CB -0.445 41.671 42.059 0.096 0.000 0.933 112 L HN 0.378 nan 8.230 nan 0.000 0.449 113 N N 0.707 119.467 118.700 0.101 0.000 2.783 113 N HA -0.140 4.599 4.740 -0.000 0.000 0.247 113 N C -0.314 175.267 175.510 0.118 0.000 1.089 113 N CA 0.352 53.457 53.050 0.092 0.000 0.690 113 N CB -1.344 37.178 38.487 0.057 0.000 0.991 113 N HN 0.269 nan 8.380 nan 0.000 0.552 114 L N 0.355 121.685 121.223 0.180 0.000 2.395 114 L HA 0.180 4.520 4.340 -0.000 0.000 0.269 114 L C 1.338 178.415 176.870 0.346 0.000 1.133 114 L CA 0.165 55.132 54.840 0.212 0.000 0.812 114 L CB 0.812 42.981 42.059 0.183 0.000 1.125 114 L HN 0.021 nan 8.230 nan 0.000 0.452 115 E N 1.291 121.660 120.200 0.281 0.000 2.734 115 E HA 0.469 4.819 4.350 -0.000 0.000 0.211 115 E C -0.968 175.856 176.600 0.373 0.000 0.991 115 E CA -0.118 56.456 56.400 0.290 0.000 1.065 115 E CB 0.948 30.723 29.700 0.124 0.000 1.047 115 E HN 0.615 nan 8.360 nan 0.000 0.470 116 A N 0.232 123.255 122.820 0.339 0.000 2.572 116 A HA 0.425 4.745 4.320 -0.000 0.000 0.303 116 A C -1.379 176.137 177.584 -0.113 0.000 1.059 116 A CA -0.660 51.461 52.037 0.140 0.000 0.788 116 A CB 0.565 19.620 19.000 0.092 0.000 1.282 116 A HN 0.114 nan 8.150 nan 0.000 0.397 117 I N 2.780 123.179 120.570 -0.284 0.000 2.359 117 I HA 0.328 4.498 4.170 -0.000 0.000 0.294 117 I C 0.227 176.284 176.117 -0.100 0.000 0.987 117 I CA -0.684 60.453 61.300 -0.271 0.000 1.225 117 I CB 1.769 39.505 38.000 -0.440 0.000 1.366 117 I HN 0.780 nan 8.210 nan 0.000 0.466 118 N N 4.255 122.940 118.700 -0.024 0.000 2.257 118 N HA 0.038 4.778 4.740 -0.000 0.000 0.200 118 N C -0.578 175.002 175.510 0.118 0.000 1.163 118 N CA 0.194 53.261 53.050 0.027 0.000 0.891 118 N CB 1.205 39.707 38.487 0.026 0.000 1.067 118 N HN 0.486 nan 8.380 nan 0.000 0.497 119 Y N 1.167 121.448 120.300 -0.031 0.000 2.485 119 Y HA 0.606 5.156 4.550 -0.000 0.000 0.345 119 Y C -1.446 174.461 175.900 0.012 0.000 0.998 119 Y CA -1.225 56.873 58.100 -0.004 0.000 1.059 119 Y CB 1.354 39.810 38.460 -0.008 0.000 1.234 119 Y HN -0.128 nan 8.280 nan 0.000 0.461 120 L N 5.131 126.061 121.223 -0.489 0.000 2.543 120 L HA 0.710 5.049 4.340 -0.000 0.000 0.265 120 L C -1.706 174.842 176.870 -0.536 0.000 0.945 120 L CA -0.126 54.490 54.840 -0.375 0.000 0.869 120 L CB 2.005 43.995 42.059 -0.115 0.000 1.294 120 L HN 0.661 nan 8.230 nan 0.000 0.405 121 S N 3.586 119.055 115.700 -0.385 0.000 2.541 121 S HA 0.997 5.467 4.470 -0.000 0.000 0.280 121 S C -0.695 173.902 174.600 -0.005 0.000 1.112 121 S CA -0.149 57.918 58.200 -0.221 0.000 0.925 121 S CB 1.740 64.806 63.200 -0.223 0.000 1.067 121 S HN 1.297 nan 8.310 nan 0.000 0.479 122 A N 1.694 124.549 122.820 0.058 0.000 2.325 122 A HA 1.002 5.322 4.320 -0.000 0.000 0.333 122 A C 0.429 178.129 177.584 0.193 0.000 1.155 122 A CA -0.342 51.805 52.037 0.183 0.000 0.814 122 A CB 0.973 20.091 19.000 0.196 0.000 1.206 122 A HN 1.752 nan 8.150 nan 0.000 0.482 123 G N -1.024 107.941 108.800 0.275 0.000 2.682 123 G HA2 0.793 4.753 3.960 -0.000 0.000 0.290 123 G HA3 0.793 4.753 3.960 -0.000 0.000 0.290 123 G C 0.061 175.138 174.900 0.295 0.000 1.425 123 G CA 0.168 45.410 45.100 0.238 0.000 0.807 123 G HN 2.387 nan 8.290 nan 0.000 0.482 124 G N -0.624 108.319 108.800 0.237 0.000 2.681 124 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.220 124 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.220 124 G C -0.472 174.574 174.900 0.243 0.000 1.353 124 G CA -0.010 45.241 45.100 0.252 0.000 0.872 124 G HN 0.785 nan 8.290 nan 0.000 0.557 125 D N 0.708 121.254 120.400 0.244 0.000 2.551 125 D HA 0.450 5.090 4.640 -0.000 0.000 0.223 125 D C -0.490 175.933 176.300 0.204 0.000 1.144 125 D CA 0.862 54.961 54.000 0.164 0.000 1.025 125 D CB 0.012 40.872 40.800 0.100 0.000 1.085 125 D HN 0.471 nan 8.370 nan 0.000 0.506 126 F N 2.130 122.050 119.950 -0.051 0.000 2.683 126 F HA 0.132 4.659 4.527 -0.000 0.000 0.333 126 F C -1.676 174.053 175.800 -0.119 0.000 1.160 126 F CA -1.085 56.803 58.000 -0.187 0.000 1.099 126 F CB 1.131 39.914 39.000 -0.361 0.000 1.344 126 F HN -0.115 nan 8.300 nan 0.000 0.534 127 K N 7.557 127.590 120.400 -0.611 0.000 2.307 127 K HA 0.608 4.928 4.320 -0.000 0.000 0.263 127 K C -0.919 175.229 176.600 -0.752 0.000 0.973 127 K CA -0.641 55.322 56.287 -0.540 0.000 0.846 127 K CB 1.865 34.202 32.500 -0.272 0.000 1.100 127 K HN 0.714 nan 8.250 nan 0.000 0.438 128 I N 3.712 123.893 120.570 -0.649 0.000 2.648 128 I HA -0.062 4.108 4.170 -0.000 0.000 0.284 128 I C 0.986 176.929 176.117 -0.289 0.000 1.153 128 I CA 0.276 61.284 61.300 -0.487 0.000 1.426 128 I CB 0.716 38.551 38.000 -0.275 0.000 1.381 128 I HN 0.809 nan 8.210 nan 0.000 0.571 129 K N 3.531 123.793 120.400 -0.229 0.000 2.435 129 K HA 0.228 4.548 4.320 -0.000 0.000 0.199 129 K C -0.351 176.184 176.600 -0.108 0.000 1.153 129 K CA 0.215 56.414 56.287 -0.148 0.000 0.974 129 K CB 0.817 33.241 32.500 -0.127 0.000 0.997 129 K HN 0.637 nan 8.250 nan 0.000 0.547 130 C N 0.934 120.168 119.300 -0.110 0.000 2.931 130 C HA 0.451 4.911 4.460 -0.000 0.000 0.370 130 C C -1.746 173.170 174.990 -0.122 0.000 1.071 130 C CA -0.574 58.386 59.018 -0.096 0.000 1.266 130 C CB 0.957 28.652 27.740 -0.075 0.000 1.691 130 C HN -0.017 nan 8.230 nan 0.000 0.511 131 V N 5.196 125.013 119.914 -0.161 0.000 2.443 131 V HA 0.834 4.954 4.120 -0.000 0.000 0.293 131 V C 0.333 176.186 176.094 -0.402 0.000 1.021 131 V CA -0.066 62.066 62.300 -0.280 0.000 0.848 131 V CB 1.342 32.996 31.823 -0.281 0.000 0.998 131 V HN 1.193 nan 8.190 nan 0.000 0.424 132 A N 4.966 127.526 122.820 -0.434 0.000 2.355 132 A HA 0.948 5.268 4.320 -0.000 0.000 0.317 132 A C -1.138 176.170 177.584 -0.459 0.000 1.094 132 A CA -0.385 51.436 52.037 -0.360 0.000 0.764 132 A CB 0.943 19.854 19.000 -0.149 0.000 1.230 132 A HN 0.585 nan 8.150 nan 0.000 0.448 133 F N 1.078 121.023 119.950 -0.008 0.000 2.425 133 F HA 0.646 5.172 4.527 -0.000 0.000 0.331 133 F C 0.800 176.599 175.800 -0.001 0.000 1.085 133 F CA 0.010 58.006 58.000 -0.006 0.000 1.028 133 F CB 1.787 40.784 39.000 -0.005 0.000 1.177 133 F HN 0.807 nan 8.300 nan 0.000 0.487 134 E N 0.000 120.303 120.200 0.171 0.000 2.725 134 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 134 E CA 0.000 56.459 56.400 0.098 0.000 0.976 134 E CB 0.000 29.730 29.700 0.051 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440