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 1slb_1_C 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 0.000 177.653 177.584 0.115 0.000 1.274 1 A CA 0.000 52.134 52.037 0.161 0.000 0.836 1 A CB 0.000 19.101 19.000 0.168 0.000 0.831 2 C N 0.299 119.662 119.300 0.106 0.000 2.401 2 C HA 0.343 4.803 4.460 -0.001 0.000 0.276 2 C C 1.882 176.908 174.990 0.061 0.000 1.233 2 C CA 1.270 60.336 59.018 0.079 0.000 1.753 2 C CB -1.819 25.968 27.740 0.078 0.000 2.029 2 C HN 1.504 nan 8.230 nan 0.000 0.478 3 G N -0.008 108.832 108.800 0.066 0.000 2.582 3 G HA2 0.426 4.385 3.960 -0.001 0.000 0.232 3 G HA3 0.426 4.385 3.960 -0.001 0.000 0.232 3 G C -0.305 174.606 174.900 0.018 0.000 1.458 3 G CA -0.605 44.518 45.100 0.038 0.000 1.062 3 G HN 0.744 nan 8.290 nan 0.000 0.566 4 L N 0.004 121.223 121.223 -0.007 0.000 2.640 4 L HA 0.286 4.626 4.340 -0.001 0.000 0.280 4 L C -0.770 176.070 176.870 -0.050 0.000 1.229 4 L CA -0.076 54.746 54.840 -0.030 0.000 0.919 4 L CB 0.251 42.281 42.059 -0.049 0.000 1.168 4 L HN 0.070 nan 8.230 nan 0.000 0.496 5 V N 5.309 125.181 119.914 -0.070 0.000 2.483 5 V HA 0.747 4.867 4.120 -0.001 0.000 0.297 5 V C 0.017 176.013 176.094 -0.162 0.000 1.027 5 V CA -0.225 61.978 62.300 -0.160 0.000 0.855 5 V CB 1.273 33.048 31.823 -0.080 0.000 0.995 5 V HN 0.923 nan 8.190 nan 0.000 0.424 6 A N 3.570 126.237 122.820 -0.255 0.000 2.343 6 A HA 0.914 5.234 4.320 -0.001 0.000 0.308 6 A C -0.224 177.260 177.584 -0.166 0.000 1.092 6 A CA -0.373 51.581 52.037 -0.137 0.000 0.751 6 A CB 1.621 20.594 19.000 -0.043 0.000 1.203 6 A HN 0.712 nan 8.150 nan 0.000 0.452 7 S N 0.676 116.354 115.700 -0.037 0.000 2.751 7 S HA 0.626 5.095 4.470 -0.001 0.000 0.310 7 S C 0.514 175.133 174.600 0.031 0.000 1.128 7 S CA -0.478 57.760 58.200 0.064 0.000 0.931 7 S CB 1.148 64.444 63.200 0.161 0.000 1.177 7 S HN 0.883 nan 8.310 nan 0.000 0.530 8 N N -0.807 117.920 118.700 0.044 0.000 2.900 8 N HA -0.171 4.568 4.740 -0.001 0.000 0.240 8 N C -0.524 174.963 175.510 -0.038 0.000 0.953 8 N CA 1.107 54.160 53.050 0.005 0.000 0.950 8 N CB -1.561 36.923 38.487 -0.006 0.000 1.102 8 N HN 0.535 nan 8.380 nan 0.000 0.593 9 L N -0.936 120.259 121.223 -0.047 0.000 2.361 9 L HA 0.495 4.835 4.340 -0.001 0.000 0.278 9 L C 0.272 177.101 176.870 -0.068 0.000 1.113 9 L CA -0.347 54.414 54.840 -0.131 0.000 0.849 9 L CB 0.719 42.709 42.059 -0.115 0.000 1.155 9 L HN 0.042 nan 8.230 nan 0.000 0.452 10 N N 3.563 122.209 118.700 -0.091 0.000 2.645 10 N HA 0.311 5.051 4.740 -0.001 0.000 0.233 10 N C -1.175 174.344 175.510 0.014 0.000 1.058 10 N CA -0.309 52.730 53.050 -0.019 0.000 0.942 10 N CB 0.480 38.955 38.487 -0.021 0.000 1.210 10 N HN 0.741 nan 8.380 nan 0.000 0.512 11 L N 4.475 125.745 121.223 0.078 0.000 2.288 11 L HA 0.355 4.695 4.340 -0.001 0.000 0.283 11 L C 0.117 177.170 176.870 0.306 0.000 1.072 11 L CA -0.499 54.442 54.840 0.168 0.000 0.862 11 L CB -0.091 42.078 42.059 0.183 0.000 1.245 11 L HN 0.376 nan 8.230 nan 0.000 0.432 12 K N 4.541 125.074 120.400 0.221 0.000 2.090 12 K HA 0.607 4.927 4.320 -0.001 0.000 0.250 12 K C -2.608 174.035 176.600 0.073 0.000 1.004 12 K CA -1.886 54.508 56.287 0.178 0.000 0.919 12 K CB -0.014 32.522 32.500 0.060 0.000 1.045 12 K HN 0.238 nan 8.250 nan 0.000 0.471 13 P HA -0.092 nan 4.420 nan 0.000 0.270 13 P C 0.701 177.893 177.300 -0.181 0.000 1.221 13 P CA 1.242 64.025 63.100 -0.528 0.000 0.788 13 P CB 0.208 31.553 31.700 -0.591 0.000 0.904 14 G N -0.583 108.132 108.800 -0.142 0.000 2.347 14 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.247 14 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.247 14 G C 0.082 174.983 174.900 0.001 0.000 1.037 14 G CA 0.079 45.145 45.100 -0.056 0.000 0.622 14 G HN 0.583 nan 8.290 nan 0.000 0.521 15 E N -0.227 119.997 120.200 0.040 0.000 2.374 15 E HA 0.468 4.817 4.350 -0.001 0.000 0.260 15 E C -0.167 176.488 176.600 0.093 0.000 1.101 15 E CA -0.032 56.415 56.400 0.079 0.000 0.907 15 E CB 1.565 31.336 29.700 0.119 0.000 1.014 15 E HN 0.327 nan 8.360 nan 0.000 0.427 16 C N 3.336 122.680 119.300 0.074 0.000 2.301 16 C HA 0.393 4.853 4.460 -0.001 0.000 0.323 16 C C -0.803 174.208 174.990 0.035 0.000 1.265 16 C CA -0.716 58.329 59.018 0.045 0.000 1.503 16 C CB -0.509 27.238 27.740 0.011 0.000 2.195 16 C HN 0.588 nan 8.230 nan 0.000 0.477 17 L N 7.087 128.323 121.223 0.022 0.000 2.268 17 L HA 0.500 4.839 4.340 -0.001 0.000 0.289 17 L C 0.358 177.171 176.870 -0.095 0.000 1.064 17 L CA 0.499 55.318 54.840 -0.034 0.000 0.824 17 L CB 0.017 42.079 42.059 0.006 0.000 1.202 17 L HN 0.651 nan 8.230 nan 0.000 0.433 18 R N 5.209 125.621 120.500 -0.148 0.000 2.215 18 R HA 0.442 4.782 4.340 -0.001 0.000 0.337 18 R C -1.701 174.514 176.300 -0.143 0.000 1.010 18 R CA -0.340 55.688 56.100 -0.122 0.000 0.871 18 R CB 0.735 30.975 30.300 -0.100 0.000 1.134 18 R HN 0.486 nan 8.270 nan 0.000 0.477 19 V N 5.568 125.432 119.914 -0.083 0.000 2.435 19 V HA 0.529 4.648 4.120 -0.001 0.000 0.290 19 V C 0.218 176.323 176.094 0.019 0.000 1.030 19 V CA -0.750 61.520 62.300 -0.049 0.000 0.881 19 V CB 1.779 33.605 31.823 0.006 0.000 0.983 19 V HN 0.614 nan 8.190 nan 0.000 0.445 20 R N 2.537 123.030 120.500 -0.013 0.000 2.575 20 R HA 0.763 5.103 4.340 -0.001 0.000 0.293 20 R C -0.446 175.797 176.300 -0.095 0.000 0.983 20 R CA -0.199 55.911 56.100 0.016 0.000 0.887 20 R CB 2.212 32.502 30.300 -0.017 0.000 1.184 20 R HN 0.940 nan 8.270 nan 0.000 0.445 21 G N 1.586 110.340 108.800 -0.077 0.000 2.645 21 G HA2 0.205 4.164 3.960 -0.001 0.000 0.292 21 G HA3 0.205 4.164 3.960 -0.001 0.000 0.292 21 G C -1.787 172.983 174.900 -0.217 0.000 1.415 21 G CA -0.585 44.194 45.100 -0.534 0.000 0.785 21 G HN 0.519 nan 8.290 nan 0.000 0.483 22 E N 0.028 120.028 120.200 -0.332 0.000 2.133 22 E HA 0.488 4.838 4.350 -0.001 0.000 0.274 22 E C 0.119 176.769 176.600 0.084 0.000 0.930 22 E CA -0.715 55.660 56.400 -0.041 0.000 0.770 22 E CB 1.641 31.301 29.700 -0.067 0.000 1.104 22 E HN 0.541 nan 8.360 nan 0.000 0.403 23 V N 1.847 121.896 119.914 0.226 0.000 2.583 23 V HA 0.570 4.689 4.120 -0.001 0.000 0.287 23 V C 0.474 176.616 176.094 0.081 0.000 1.051 23 V CA -0.766 61.656 62.300 0.205 0.000 1.010 23 V CB 0.921 32.873 31.823 0.214 0.000 0.988 23 V HN 0.747 nan 8.190 nan 0.000 0.478 24 A N 3.651 126.487 122.820 0.027 0.000 2.511 24 A HA 0.585 4.904 4.320 -0.001 0.000 0.242 24 A C 1.584 179.140 177.584 -0.048 0.000 1.069 24 A CA 0.232 52.259 52.037 -0.017 0.000 0.763 24 A CB 0.271 19.253 19.000 -0.030 0.000 1.001 24 A HN 1.908 nan 8.150 nan 0.000 0.498 25 A N 1.425 124.234 122.820 -0.018 0.000 2.070 25 A HA -0.080 4.240 4.320 -0.001 0.000 0.220 25 A C 1.367 178.931 177.584 -0.034 0.000 1.159 25 A CA 1.981 54.014 52.037 -0.007 0.000 0.656 25 A CB -0.176 18.829 19.000 0.009 0.000 0.800 25 A HN 0.780 nan 8.150 nan 0.000 0.453 26 D N -0.617 119.750 120.400 -0.055 0.000 2.525 26 D HA 0.441 5.080 4.640 -0.001 0.000 0.229 26 D C 0.435 176.664 176.300 -0.118 0.000 1.202 26 D CA 0.299 54.261 54.000 -0.063 0.000 0.828 26 D CB -0.304 40.473 40.800 -0.038 0.000 1.008 26 D HN 0.376 nan 8.370 nan 0.000 0.493 27 A N 0.367 123.054 122.820 -0.221 0.000 2.483 27 A HA 0.284 4.604 4.320 -0.001 0.000 0.238 27 A C 1.031 178.395 177.584 -0.367 0.000 1.070 27 A CA 0.226 52.040 52.037 -0.373 0.000 0.770 27 A CB 0.608 19.179 19.000 -0.714 0.000 1.008 27 A HN 0.165 nan 8.150 nan 0.000 0.497 28 K N -0.210 120.050 120.400 -0.234 0.000 2.462 28 K HA 0.231 4.550 4.320 -0.001 0.000 0.201 28 K C -0.154 176.459 176.600 0.022 0.000 1.268 28 K CA 0.985 57.225 56.287 -0.078 0.000 0.933 28 K CB 0.763 33.229 32.500 -0.057 0.000 1.162 28 K HN 1.035 nan 8.250 nan 0.000 0.527 29 S N -0.635 115.058 115.700 -0.013 0.000 2.683 29 S HA 0.566 5.035 4.470 -0.001 0.000 0.278 29 S C -1.432 173.209 174.600 0.068 0.000 1.059 29 S CA -1.253 56.982 58.200 0.058 0.000 0.847 29 S CB 0.241 63.465 63.200 0.040 0.000 1.078 29 S HN 0.142 nan 8.310 nan 0.000 0.456 30 F N 0.565 120.485 119.950 -0.051 0.000 2.706 30 F HA 0.969 5.496 4.527 -0.001 0.000 0.328 30 F C -1.493 174.235 175.800 -0.120 0.000 1.123 30 F CA -1.260 56.693 58.000 -0.078 0.000 0.978 30 F CB 0.691 39.591 39.000 -0.167 0.000 1.404 30 F HN 0.960 nan 8.300 nan 0.000 0.497 31 L N -0.330 121.126 121.223 0.388 0.000 2.720 31 L HA 0.829 5.169 4.340 -0.001 0.000 0.261 31 L C -2.219 174.862 176.870 0.352 0.000 1.046 31 L CA -1.023 53.928 54.840 0.184 0.000 0.886 31 L CB 2.411 44.526 42.059 0.092 0.000 1.493 31 L HN 0.815 nan 8.230 nan 0.000 0.407 32 L N 1.522 122.920 121.223 0.292 0.000 2.464 32 L HA 0.605 4.944 4.340 -0.001 0.000 0.266 32 L C -1.350 175.676 176.870 0.259 0.000 0.965 32 L CA -0.557 54.457 54.840 0.291 0.000 0.833 32 L CB 2.294 44.535 42.059 0.302 0.000 1.296 32 L HN 0.654 nan 8.230 nan 0.000 0.405 33 N N 4.279 123.127 118.700 0.246 0.000 2.399 33 N HA 0.646 5.385 4.740 -0.001 0.000 0.280 33 N C -1.253 174.379 175.510 0.204 0.000 1.008 33 N CA -0.353 52.863 53.050 0.276 0.000 0.894 33 N CB 2.693 41.386 38.487 0.343 0.000 1.273 33 N HN 0.419 nan 8.380 nan 0.000 0.486 34 L N 1.275 122.594 121.223 0.159 0.000 2.341 34 L HA 0.864 5.204 4.340 -0.001 0.000 0.278 34 L C 0.778 177.697 176.870 0.081 0.000 1.005 34 L CA -0.543 54.355 54.840 0.095 0.000 0.818 34 L CB 1.909 43.973 42.059 0.007 0.000 1.259 34 L HN 0.674 nan 8.230 nan 0.000 0.418 35 G N 2.000 110.855 108.800 0.091 0.000 2.335 35 G HA2 0.096 4.056 3.960 -0.001 0.000 0.291 35 G HA3 0.096 4.056 3.960 -0.001 0.000 0.291 35 G C -0.320 174.609 174.900 0.048 0.000 1.261 35 G CA -0.012 45.107 45.100 0.032 0.000 0.871 35 G HN 0.613 nan 8.290 nan 0.000 0.491 36 K N -0.674 119.721 120.400 -0.010 0.000 2.211 36 K HA 0.351 4.671 4.320 -0.001 0.000 0.201 36 K C 0.481 177.032 176.600 -0.081 0.000 1.052 36 K CA 1.653 57.934 56.287 -0.011 0.000 0.973 36 K CB 0.113 32.597 32.500 -0.026 0.000 0.766 36 K HN 0.608 nan 8.250 nan 0.000 0.466 37 D N -0.655 119.594 120.400 -0.251 0.000 2.946 37 D HA -0.032 4.608 4.640 -0.001 0.000 0.337 37 D C 0.003 175.814 176.300 -0.816 0.000 1.332 37 D CA -0.353 53.266 54.000 -0.634 0.000 0.935 37 D CB 0.127 40.703 40.800 -0.374 0.000 1.440 37 D HN 0.008 nan 8.370 nan 0.000 0.540 38 D N -0.419 119.481 120.400 -0.832 0.000 2.178 38 D HA -0.132 4.507 4.640 -0.001 0.000 0.202 38 D C 0.445 176.580 176.300 -0.274 0.000 0.974 38 D CA 0.940 54.661 54.000 -0.464 0.000 0.841 38 D CB -0.532 40.107 40.800 -0.269 0.000 0.953 38 D HN 0.375 nan 8.370 nan 0.000 0.478 39 N N -0.209 118.333 118.700 -0.263 0.000 2.280 39 N HA 0.074 4.814 4.740 -0.001 0.000 0.192 39 N C -0.628 174.747 175.510 -0.226 0.000 1.109 39 N CA -0.106 52.803 53.050 -0.235 0.000 0.855 39 N CB 0.384 38.761 38.487 -0.184 0.000 0.974 39 N HN 0.052 nan 8.380 nan 0.000 0.482 40 N N 0.936 119.514 118.700 -0.205 0.000 2.675 40 N HA 0.230 4.970 4.740 -0.001 0.000 0.254 40 N C -1.526 173.920 175.510 -0.107 0.000 1.224 40 N CA -0.177 52.785 53.050 -0.147 0.000 0.777 40 N CB 1.410 39.830 38.487 -0.111 0.000 1.256 40 N HN 0.013 nan 8.380 nan 0.000 0.531 41 L N 0.520 121.688 121.223 -0.091 0.000 2.329 41 L HA 0.502 4.842 4.340 -0.001 0.000 0.279 41 L C 1.690 178.588 176.870 0.047 0.000 1.014 41 L CA -0.940 53.897 54.840 -0.005 0.000 0.814 41 L CB 1.828 43.907 42.059 0.034 0.000 1.257 41 L HN 0.497 nan 8.230 nan 0.000 0.424 42 C N 1.070 120.406 119.300 0.060 0.000 2.634 42 C HA 0.472 4.932 4.460 -0.001 0.000 0.268 42 C C 0.225 175.324 174.990 0.182 0.000 1.322 42 C CA -0.251 58.834 59.018 0.113 0.000 1.737 42 C CB -0.354 27.404 27.740 0.030 0.000 1.976 42 C HN 0.645 nan 8.230 nan 0.000 0.547 43 L N 1.034 122.325 121.223 0.113 0.000 2.541 43 L HA 0.506 4.845 4.340 -0.001 0.000 0.266 43 L C -1.271 175.678 176.870 0.133 0.000 0.966 43 L CA -0.408 54.457 54.840 0.043 0.000 0.871 43 L CB 0.988 43.052 42.059 0.009 0.000 1.232 43 L HN 0.401 nan 8.230 nan 0.000 0.408 44 H N 4.965 124.049 119.070 0.023 0.000 2.673 44 H HA 0.425 4.981 4.556 -0.001 0.000 0.293 44 H C -1.761 173.602 175.328 0.059 0.000 1.065 44 H CA -0.513 55.619 56.048 0.140 0.000 1.236 44 H CB 0.554 30.523 29.762 0.345 0.000 1.389 44 H HN 0.491 nan 8.280 nan 0.000 0.481 45 F N 5.063 124.825 119.950 -0.313 0.000 2.404 45 F HA 0.318 4.845 4.527 0.000 0.000 0.358 45 F C -0.410 175.118 175.800 -0.453 0.000 1.120 45 F CA -0.431 57.391 58.000 -0.298 0.000 1.144 45 F CB 0.440 39.370 39.000 -0.116 0.000 1.133 45 F HN 0.696 nan 8.300 nan 0.000 0.495 46 N N 7.698 125.890 118.700 -0.847 0.000 2.690 46 N HA 0.349 5.088 4.740 -0.001 0.000 0.255 46 N C -2.972 172.077 175.510 -0.769 0.000 1.195 46 N CA -1.820 50.764 53.050 -0.776 0.000 0.790 46 N CB 1.235 39.338 38.487 -0.641 0.000 1.216 46 N HN 0.192 nan 8.380 nan 0.000 0.528 47 P HA 0.157 nan 4.420 nan 0.000 0.276 47 P C -1.060 176.049 177.300 -0.319 0.000 1.264 47 P CA 0.065 62.689 63.100 -0.793 0.000 0.769 47 P CB 0.518 31.334 31.700 -1.474 0.000 0.840 48 R N 3.268 123.742 120.500 -0.043 0.000 2.246 48 R HA 0.360 4.700 4.340 -0.001 0.000 0.332 48 R C 0.497 176.793 176.300 -0.007 0.000 0.974 48 R CA -0.330 55.788 56.100 0.030 0.000 0.837 48 R CB 0.226 30.503 30.300 -0.040 0.000 1.145 48 R HN 0.369 nan 8.270 nan 0.000 0.467 49 F N 0.830 120.724 119.950 -0.092 0.000 2.074 49 F HA -0.013 4.514 4.527 -0.001 0.000 0.293 49 F C 1.063 176.729 175.800 -0.223 0.000 1.116 49 F CA 0.881 58.754 58.000 -0.212 0.000 1.212 49 F CB 0.072 39.062 39.000 -0.016 0.000 0.998 49 F HN 0.387 nan 8.300 nan 0.000 0.471 50 N N 0.005 118.759 118.700 0.090 0.000 2.701 50 N HA 0.497 5.237 4.740 -0.001 0.000 0.258 50 N C -1.717 173.776 175.510 -0.030 0.000 1.262 50 N CA 0.133 53.177 53.050 -0.010 0.000 0.780 50 N CB 0.863 39.346 38.487 -0.006 0.000 1.380 50 N HN 0.233 nan 8.380 nan 0.000 0.548 51 A N 1.797 124.589 122.820 -0.046 0.000 2.577 51 A HA 0.540 4.860 4.320 -0.001 0.000 0.297 51 A C -0.279 177.270 177.584 -0.057 0.000 1.060 51 A CA -0.493 51.476 52.037 -0.113 0.000 0.697 51 A CB 0.642 19.596 19.000 -0.077 0.000 1.281 51 A HN 0.660 nan 8.150 nan 0.000 0.402 52 H N 0.524 119.566 119.070 -0.048 0.000 3.179 52 H HA -0.252 4.304 4.556 -0.001 0.000 0.250 52 H C 1.378 176.671 175.328 -0.058 0.000 1.142 52 H CA 2.320 58.335 56.048 -0.056 0.000 1.165 52 H CB -1.281 28.438 29.762 -0.073 0.000 1.253 52 H HN 2.547 nan 8.280 nan 0.000 0.325 53 G N -0.137 108.666 108.800 0.005 0.000 2.159 53 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.227 53 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.227 53 G C -0.318 174.565 174.900 -0.029 0.000 0.986 53 G CA 0.260 45.352 45.100 -0.013 0.000 0.651 53 G HN 0.492 nan 8.290 nan 0.000 0.523 54 D N 0.071 120.452 120.400 -0.031 0.000 2.278 54 D HA 0.570 5.209 4.640 -0.001 0.000 0.245 54 D C -0.388 175.850 176.300 -0.103 0.000 1.052 54 D CA -0.193 53.767 54.000 -0.066 0.000 0.834 54 D CB 2.408 43.171 40.800 -0.062 0.000 1.194 54 D HN 0.055 nan 8.370 nan 0.000 0.481 55 V N 3.629 123.454 119.914 -0.149 0.000 2.444 55 V HA 0.182 4.302 4.120 -0.001 0.000 0.294 55 V C 0.064 175.939 176.094 -0.365 0.000 1.022 55 V CA -0.923 61.250 62.300 -0.211 0.000 0.850 55 V CB 1.450 33.179 31.823 -0.157 0.000 0.992 55 V HN 0.570 nan 8.190 nan 0.000 0.426 56 N N 2.715 121.016 118.700 -0.665 0.000 2.686 56 N HA -0.161 4.578 4.740 -0.001 0.000 0.261 56 N C -0.055 174.996 175.510 -0.766 0.000 1.001 56 N CA 1.266 53.512 53.050 -1.341 0.000 0.764 56 N CB -0.584 37.353 38.487 -0.917 0.000 0.898 56 N HN 0.821 nan 8.380 nan 0.000 0.544 57 T N 0.607 114.910 114.554 -0.419 0.000 3.109 57 T HA 0.440 4.790 4.350 -0.001 0.000 0.311 57 T C 0.613 175.309 174.700 -0.007 0.000 1.011 57 T CA -0.555 61.492 62.100 -0.089 0.000 1.026 57 T CB 1.597 70.386 68.868 -0.131 0.000 1.047 57 T HN 0.093 nan 8.240 nan 0.000 0.448 58 I N 3.111 123.684 120.570 0.005 0.000 2.396 58 I HA 0.295 4.465 4.170 -0.001 0.000 0.289 58 I C -0.099 175.885 176.117 -0.221 0.000 1.056 58 I CA -0.486 60.700 61.300 -0.191 0.000 1.365 58 I CB 0.805 38.676 38.000 -0.216 0.000 1.407 58 I HN 0.243 nan 8.210 nan 0.000 0.509 59 V N 6.573 126.317 119.914 -0.283 0.000 2.398 59 V HA 0.334 4.453 4.120 -0.001 0.000 0.286 59 V C -0.139 175.798 176.094 -0.263 0.000 1.026 59 V CA -0.390 61.780 62.300 -0.217 0.000 0.868 59 V CB 1.501 33.204 31.823 -0.200 0.000 0.982 59 V HN 0.834 nan 8.190 nan 0.000 0.443 60 C N 4.416 123.634 119.300 -0.137 0.000 2.562 60 C HA 0.841 5.301 4.460 -0.001 0.000 0.332 60 C C 0.035 174.950 174.990 -0.125 0.000 1.201 60 C CA -0.567 58.334 59.018 -0.194 0.000 1.803 60 C CB 1.741 29.389 27.740 -0.155 0.000 2.328 60 C HN 0.946 nan 8.230 nan 0.000 0.500 61 N N -0.263 118.311 118.700 -0.210 0.000 3.265 61 N HA 0.364 5.104 4.740 -0.001 0.000 0.235 61 N C -0.725 174.956 175.510 0.284 0.000 1.343 61 N CA -0.138 53.031 53.050 0.197 0.000 0.904 61 N CB 1.745 40.426 38.487 0.324 0.000 1.492 61 N HN 0.812 nan 8.380 nan 0.000 0.504 62 S N 0.719 116.732 115.700 0.521 0.000 2.719 62 S HA 0.798 5.267 4.470 -0.001 0.000 0.285 62 S C -0.453 174.306 174.600 0.264 0.000 1.137 62 S CA -0.317 58.125 58.200 0.403 0.000 1.012 62 S CB 1.802 65.252 63.200 0.417 0.000 1.134 62 S HN 0.641 nan 8.310 nan 0.000 0.544 63 K N 0.012 120.432 120.400 0.035 0.000 2.588 63 K HA 0.484 4.804 4.320 -0.001 0.000 0.250 63 K C -2.606 173.889 176.600 -0.174 0.000 0.972 63 K CA -0.141 55.983 56.287 -0.271 0.000 0.821 63 K CB 1.812 33.987 32.500 -0.543 0.000 1.249 63 K HN 0.674 nan 8.250 nan 0.000 0.442 64 D N 2.980 123.274 120.400 -0.176 0.000 2.788 64 D HA 0.524 5.164 4.640 -0.001 0.000 0.247 64 D C -0.020 176.200 176.300 -0.134 0.000 1.236 64 D CA 0.608 54.541 54.000 -0.113 0.000 0.898 64 D CB 1.616 42.389 40.800 -0.045 0.000 1.401 64 D HN 0.725 nan 8.370 nan 0.000 0.549 65 A N 2.721 125.465 122.820 -0.127 0.000 3.420 65 A HA -0.057 4.262 4.320 -0.001 0.000 0.269 65 A C 1.533 179.026 177.584 -0.152 0.000 1.122 65 A CA 2.053 54.020 52.037 -0.116 0.000 1.023 65 A CB -1.942 17.011 19.000 -0.079 0.000 1.099 65 A HN 1.822 nan 8.150 nan 0.000 0.860 66 G N -3.328 105.333 108.800 -0.231 0.000 2.168 66 G HA2 0.382 4.341 3.960 -0.001 0.000 0.197 66 G HA3 0.382 4.341 3.960 -0.001 0.000 0.197 66 G C 0.423 175.117 174.900 -0.343 0.000 0.997 66 G CA 0.985 45.906 45.100 -0.298 0.000 0.658 66 G HN 2.442 nan 8.290 nan 0.000 0.513 67 A N -0.012 122.639 122.820 -0.281 0.000 2.271 67 A HA 0.668 4.987 4.320 -0.001 0.000 0.317 67 A C -0.001 177.474 177.584 -0.181 0.000 1.245 67 A CA -0.613 51.315 52.037 -0.182 0.000 0.857 67 A CB 0.455 19.416 19.000 -0.066 0.000 1.175 67 A HN 0.509 nan 8.150 nan 0.000 0.512 68 W N 2.032 123.326 121.300 -0.011 0.000 2.158 68 W HA 0.434 5.094 4.660 -0.001 0.000 0.339 68 W C 1.041 177.581 176.519 0.035 0.000 1.294 68 W CA 0.836 58.183 57.345 0.002 0.000 1.231 68 W CB 0.948 30.396 29.460 -0.020 0.000 1.143 68 W HN 0.896 nan 8.180 nan 0.000 0.571 69 G N 0.499 109.516 108.800 0.362 0.000 2.568 69 G HA2 0.595 4.554 3.960 -0.001 0.000 0.293 69 G HA3 0.595 4.554 3.960 -0.001 0.000 0.293 69 G C -0.870 174.168 174.900 0.231 0.000 1.347 69 G CA -0.919 44.330 45.100 0.248 0.000 1.039 69 G HN 0.719 nan 8.290 nan 0.000 0.523 70 A N -0.538 122.387 122.820 0.175 0.000 2.511 70 A HA 0.401 4.720 4.320 -0.001 0.000 0.242 70 A C 0.526 178.225 177.584 0.192 0.000 1.069 70 A CA 0.061 52.182 52.037 0.140 0.000 0.763 70 A CB -0.058 19.000 19.000 0.095 0.000 1.001 70 A HN 0.628 nan 8.150 nan 0.000 0.498 71 E N 0.320 120.604 120.200 0.140 0.000 2.369 71 E HA 0.351 4.701 4.350 -0.001 0.000 0.255 71 E C -0.160 176.542 176.600 0.171 0.000 1.172 71 E CA -0.284 56.202 56.400 0.143 0.000 0.932 71 E CB 0.589 30.314 29.700 0.041 0.000 1.040 71 E HN 0.679 nan 8.360 nan 0.000 0.454 72 Q N 1.045 120.953 119.800 0.181 0.000 2.271 72 Q HA 0.367 4.706 4.340 -0.001 0.000 0.268 72 Q C -1.505 174.531 176.000 0.059 0.000 1.021 72 Q CA -0.678 55.230 55.803 0.175 0.000 0.802 72 Q CB 1.416 30.379 28.738 0.375 0.000 1.282 72 Q HN 0.319 nan 8.270 nan 0.000 0.431 73 R N 1.756 122.259 120.500 0.004 0.000 2.637 73 R HA 0.451 4.791 4.340 -0.001 0.000 0.291 73 R C -1.129 175.107 176.300 -0.107 0.000 0.963 73 R CA -0.626 55.437 56.100 -0.062 0.000 0.901 73 R CB 1.532 31.799 30.300 -0.054 0.000 1.160 73 R HN 0.447 nan 8.270 nan 0.000 0.457 74 E N 0.895 120.991 120.200 -0.174 0.000 2.176 74 E HA 0.135 4.485 4.350 -0.001 0.000 0.267 74 E C 0.074 176.594 176.600 -0.134 0.000 0.893 74 E CA -0.321 55.946 56.400 -0.222 0.000 0.761 74 E CB 1.908 31.311 29.700 -0.495 0.000 1.133 74 E HN 0.698 nan 8.360 nan 0.000 0.409 75 S N 1.225 116.858 115.700 -0.112 0.000 2.453 75 S HA 0.007 4.477 4.470 -0.001 0.000 0.231 75 S C 1.145 175.682 174.600 -0.105 0.000 1.005 75 S CA 0.251 58.393 58.200 -0.096 0.000 0.949 75 S CB -0.042 63.106 63.200 -0.088 0.000 0.774 75 S HN 0.534 nan 8.310 nan 0.000 0.510 76 A N 1.374 124.081 122.820 -0.188 0.000 2.520 76 A HA 0.534 4.854 4.320 -0.001 0.000 0.245 76 A C -0.533 177.008 177.584 -0.073 0.000 1.072 76 A CA -0.031 51.840 52.037 -0.277 0.000 0.761 76 A CB -0.479 18.130 19.000 -0.652 0.000 1.004 76 A HN 0.556 nan 8.150 nan 0.000 0.499 77 F N 4.560 124.367 119.950 -0.238 0.000 2.971 77 F HA 0.423 4.949 4.527 -0.000 0.000 0.373 77 F C -2.410 173.220 175.800 -0.283 0.000 1.288 77 F CA -1.589 56.297 58.000 -0.190 0.000 1.204 77 F CB 1.978 40.871 39.000 -0.178 0.000 1.852 77 F HN 0.401 nan 8.300 nan 0.000 0.624 78 P HA 0.268 nan 4.420 nan 0.000 0.214 78 P C -1.280 175.496 177.300 -0.875 0.000 1.807 78 P CA 0.309 63.038 63.100 -0.619 0.000 0.921 78 P CB -0.344 31.023 31.700 -0.555 0.000 1.835 79 F N -0.361 119.417 119.950 -0.285 0.000 2.599 79 F HA 0.599 5.125 4.527 -0.001 0.000 0.311 79 F C 0.178 176.042 175.800 0.106 0.000 1.076 79 F CA -0.771 57.132 58.000 -0.161 0.000 0.937 79 F CB 2.129 40.870 39.000 -0.431 0.000 1.282 79 F HN -0.225 nan 8.300 nan 0.000 0.460 80 Q N 2.536 122.634 119.800 0.497 0.000 2.309 80 Q HA 0.380 4.719 4.340 -0.001 0.000 0.273 80 Q C -2.773 173.523 176.000 0.493 0.000 1.040 80 Q CA -2.094 54.009 55.803 0.501 0.000 0.834 80 Q CB 3.160 32.066 28.738 0.279 0.000 1.345 80 Q HN 0.211 nan 8.270 nan 0.000 0.414 81 P HA -0.017 nan 4.420 nan 0.000 0.268 81 P C 0.506 177.893 177.300 0.145 0.000 1.208 81 P CA 1.209 64.418 63.100 0.182 0.000 0.777 81 P CB 0.848 32.579 31.700 0.051 0.000 0.875 82 G N 0.949 109.807 108.800 0.096 0.000 2.320 82 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.242 82 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.242 82 G C 0.473 175.428 174.900 0.090 0.000 1.033 82 G CA 0.514 45.660 45.100 0.077 0.000 0.620 82 G HN 0.942 nan 8.290 nan 0.000 0.517 83 S N -0.695 115.086 115.700 0.134 0.000 2.634 83 S HA 0.640 5.109 4.470 -0.001 0.000 0.261 83 S C 0.077 174.759 174.600 0.137 0.000 1.271 83 S CA 0.112 58.391 58.200 0.132 0.000 0.985 83 S CB 2.102 65.398 63.200 0.161 0.000 0.968 83 S HN 1.113 nan 8.310 nan 0.000 0.568 84 V N 2.358 122.343 119.914 0.118 0.000 2.266 84 V HA 0.400 4.519 4.120 -0.001 0.000 0.271 84 V C 0.214 176.393 176.094 0.143 0.000 1.032 84 V CA -0.625 61.739 62.300 0.108 0.000 0.806 84 V CB 0.256 32.106 31.823 0.047 0.000 1.052 84 V HN 0.861 nan 8.190 nan 0.000 0.449 85 V N 1.549 121.599 119.914 0.226 0.000 3.134 85 V HA 0.760 4.880 4.120 -0.001 0.000 0.313 85 V C -0.210 176.022 176.094 0.230 0.000 1.069 85 V CA -0.515 61.935 62.300 0.250 0.000 1.048 85 V CB 1.951 34.023 31.823 0.415 0.000 1.119 85 V HN 0.866 nan 8.190 nan 0.000 0.461 86 E N 0.552 120.870 120.200 0.196 0.000 2.292 86 E HA 0.662 5.011 4.350 -0.001 0.000 0.272 86 E C -2.061 174.626 176.600 0.144 0.000 0.881 86 E CA -0.782 55.704 56.400 0.144 0.000 0.754 86 E CB 2.576 32.319 29.700 0.071 0.000 1.201 86 E HN 0.874 nan 8.360 nan 0.000 0.425 87 V N 3.993 123.970 119.914 0.106 0.000 2.709 87 V HA 0.587 4.707 4.120 -0.001 0.000 0.308 87 V C -1.368 174.696 176.094 -0.050 0.000 1.062 87 V CA -0.455 61.867 62.300 0.037 0.000 0.901 87 V CB 1.424 33.266 31.823 0.031 0.000 1.003 87 V HN 0.924 nan 8.190 nan 0.000 0.425 88 C N 7.295 126.541 119.300 -0.091 0.000 2.379 88 C HA 0.685 5.145 4.460 -0.001 0.000 0.323 88 C C -0.473 174.431 174.990 -0.143 0.000 1.262 88 C CA -0.928 58.032 59.018 -0.097 0.000 1.581 88 C CB 0.754 28.453 27.740 -0.069 0.000 2.221 88 C HN 0.680 nan 8.230 nan 0.000 0.497 89 I N 2.690 123.189 120.570 -0.117 0.000 2.382 89 I HA 0.307 4.476 4.170 -0.001 0.000 0.286 89 I C 0.021 176.124 176.117 -0.023 0.000 1.002 89 I CA 0.130 61.363 61.300 -0.112 0.000 1.135 89 I CB 1.403 39.335 38.000 -0.113 0.000 1.288 89 I HN 0.616 nan 8.210 nan 0.000 0.448 90 S N 6.518 122.214 115.700 -0.007 0.000 2.422 90 S HA 0.406 4.875 4.470 -0.001 0.000 0.308 90 S C -0.386 174.303 174.600 0.148 0.000 1.097 90 S CA -0.403 57.828 58.200 0.053 0.000 1.099 90 S CB 0.742 63.948 63.200 0.009 0.000 0.976 90 S HN 0.374 nan 8.310 nan 0.000 0.471 91 F N 4.929 124.881 119.950 0.004 0.000 2.467 91 F HA 0.507 5.034 4.527 -0.000 0.000 0.362 91 F C 0.063 175.875 175.800 0.019 0.000 1.090 91 F CA -1.127 56.886 58.000 0.022 0.000 1.202 91 F CB 0.260 39.282 39.000 0.037 0.000 1.113 91 F HN 0.472 nan 8.300 nan 0.000 0.541 92 N N 4.816 123.556 118.700 0.067 0.000 2.249 92 N HA 0.158 4.897 4.740 -0.001 0.000 0.296 92 N C 0.435 175.814 175.510 -0.219 0.000 1.051 92 N CA -0.491 52.451 53.050 -0.180 0.000 0.815 92 N CB 1.641 40.114 38.487 -0.023 0.000 1.487 92 N HN 0.731 nan 8.380 nan 0.000 0.475 93 Q N 0.930 120.536 119.800 -0.323 0.000 2.268 93 Q HA -0.190 4.149 4.340 -0.001 0.000 0.210 93 Q C 0.729 176.726 176.000 -0.006 0.000 0.988 93 Q CA 2.086 57.782 55.803 -0.179 0.000 0.883 93 Q CB -0.299 28.348 28.738 -0.152 0.000 0.911 93 Q HN 0.626 nan 8.270 nan 0.000 0.430 94 T N -0.235 114.322 114.554 0.004 0.000 3.023 94 T HA 0.053 4.403 4.350 -0.001 0.000 0.249 94 T C -0.877 173.862 174.700 0.065 0.000 1.050 94 T CA 0.652 62.771 62.100 0.032 0.000 1.088 94 T CB 0.229 69.101 68.868 0.007 0.000 0.946 94 T HN 0.655 nan 8.240 nan 0.000 0.480 95 D N -0.146 120.310 120.400 0.092 0.000 2.722 95 D HA 0.393 5.033 4.640 -0.001 0.000 0.231 95 D C -1.618 174.782 176.300 0.166 0.000 1.218 95 D CA -0.745 53.327 54.000 0.120 0.000 0.753 95 D CB 0.295 41.132 40.800 0.061 0.000 1.471 95 D HN 0.056 nan 8.370 nan 0.000 0.455 96 L N 0.606 121.961 121.223 0.220 0.000 2.350 96 L HA 0.591 4.930 4.340 -0.001 0.000 0.275 96 L C 0.453 177.384 176.870 0.102 0.000 1.099 96 L CA 0.142 55.102 54.840 0.201 0.000 0.808 96 L CB 1.504 43.690 42.059 0.212 0.000 1.149 96 L HN 0.487 nan 8.230 nan 0.000 0.442 97 T N 3.562 118.131 114.554 0.026 0.000 2.779 97 T HA 0.652 5.002 4.350 -0.001 0.000 0.280 97 T C -0.434 174.151 174.700 -0.193 0.000 0.987 97 T CA -0.225 61.828 62.100 -0.079 0.000 0.966 97 T CB 0.685 69.515 68.868 -0.063 0.000 0.933 97 T HN 0.117 nan 8.240 nan 0.000 0.442 98 I N 3.230 123.560 120.570 -0.400 0.000 2.441 98 I HA 0.465 4.635 4.170 -0.001 0.000 0.295 98 I C 0.091 175.896 176.117 -0.521 0.000 0.994 98 I CA -0.544 60.422 61.300 -0.556 0.000 1.144 98 I CB 1.724 39.184 38.000 -0.900 0.000 1.314 98 I HN 0.342 nan 8.210 nan 0.000 0.445 99 K N 6.661 126.873 120.400 -0.313 0.000 2.463 99 K HA 0.619 4.938 4.320 -0.001 0.000 0.255 99 K C -1.214 175.344 176.600 -0.070 0.000 0.942 99 K CA -0.533 55.650 56.287 -0.174 0.000 0.814 99 K CB 1.140 33.571 32.500 -0.115 0.000 1.122 99 K HN 0.540 nan 8.250 nan 0.000 0.425 100 L N 4.918 126.161 121.223 0.033 0.000 2.468 100 L HA 0.351 4.691 4.340 -0.001 0.000 0.254 100 L C -1.183 175.704 176.870 0.027 0.000 1.171 100 L CA -1.973 52.919 54.840 0.088 0.000 0.809 100 L CB 0.558 42.685 42.059 0.113 0.000 1.155 100 L HN 0.570 nan 8.230 nan 0.000 0.473 101 P HA -0.152 nan 4.420 nan 0.000 0.236 101 P C 0.146 177.432 177.300 -0.024 0.000 1.172 101 P CA 1.089 64.191 63.100 0.004 0.000 0.759 101 P CB 0.055 31.774 31.700 0.031 0.000 0.843 102 D N -2.062 118.315 120.400 -0.038 0.000 2.423 102 D HA 0.093 4.733 4.640 -0.001 0.000 0.208 102 D C 1.520 177.835 176.300 0.025 0.000 1.068 102 D CA 0.836 54.825 54.000 -0.020 0.000 0.860 102 D CB -0.050 40.718 40.800 -0.054 0.000 0.992 102 D HN 0.241 nan 8.370 nan 0.000 0.504 103 G N 0.062 108.889 108.800 0.045 0.000 2.481 103 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.200 103 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.200 103 G C -0.078 174.872 174.900 0.085 0.000 1.012 103 G CA -0.137 44.992 45.100 0.049 0.000 0.676 103 G HN 0.344 nan 8.290 nan 0.000 0.488 104 Y N 3.540 123.840 120.300 0.001 0.000 2.683 104 Y HA 0.417 4.967 4.550 -0.000 0.000 0.340 104 Y C 0.567 176.506 175.900 0.064 0.000 1.245 104 Y CA 0.900 59.027 58.100 0.044 0.000 1.485 104 Y CB 0.486 38.981 38.460 0.057 0.000 1.328 104 Y HN 0.555 nan 8.280 nan 0.000 0.603 105 E N 5.752 125.644 120.200 -0.514 0.000 2.354 105 E HA 0.443 4.793 4.350 -0.001 0.000 0.283 105 E C -1.844 174.522 176.600 -0.390 0.000 0.938 105 E CA -0.837 55.337 56.400 -0.377 0.000 0.777 105 E CB 1.241 30.794 29.700 -0.246 0.000 1.222 105 E HN 0.414 nan 8.360 nan 0.000 0.423 106 F N -0.046 119.769 119.950 -0.225 0.000 2.679 106 F HA 0.770 5.297 4.527 0.000 0.000 0.341 106 F C -0.645 175.163 175.800 0.014 0.000 1.095 106 F CA -1.280 56.658 58.000 -0.103 0.000 1.004 106 F CB 1.291 40.305 39.000 0.024 0.000 1.388 106 F HN 0.272 nan 8.300 nan 0.000 0.505 107 K N 0.242 120.782 120.400 0.233 0.000 2.395 107 K HA 0.634 4.953 4.320 -0.001 0.000 0.247 107 K C -2.151 174.662 176.600 0.355 0.000 0.973 107 K CA -0.722 55.666 56.287 0.170 0.000 0.828 107 K CB 2.875 35.431 32.500 0.094 0.000 1.272 107 K HN 0.658 nan 8.250 nan 0.000 0.439 108 F N 3.050 123.088 119.950 0.146 0.000 2.561 108 F HA 0.356 4.882 4.527 -0.001 0.000 0.313 108 F C -2.455 173.421 175.800 0.128 0.000 1.126 108 F CA -2.241 55.861 58.000 0.171 0.000 0.918 108 F CB 1.673 40.798 39.000 0.209 0.000 1.199 108 F HN 0.297 nan 8.300 nan 0.000 0.444 109 P HA -0.045 nan 4.420 nan 0.000 0.263 109 P C -0.655 176.576 177.300 -0.114 0.000 1.195 109 P CA 0.117 63.051 63.100 -0.277 0.000 0.762 109 P CB 0.608 32.094 31.700 -0.356 0.000 0.799 110 N N 3.991 122.731 118.700 0.066 0.000 3.178 110 N HA 0.007 4.747 4.740 -0.001 0.000 0.300 110 N C 1.177 176.749 175.510 0.102 0.000 1.242 110 N CA -0.077 53.069 53.050 0.161 0.000 1.192 110 N CB -0.249 38.373 38.487 0.224 0.000 1.463 110 N HN 0.258 nan 8.380 nan 0.000 0.539 111 R N 0.216 120.761 120.500 0.074 0.000 2.185 111 R HA -0.159 4.181 4.340 -0.001 0.000 0.247 111 R C 1.205 177.546 176.300 0.068 0.000 1.159 111 R CA 0.993 57.124 56.100 0.053 0.000 0.988 111 R CB -0.001 30.338 30.300 0.065 0.000 0.871 111 R HN 0.264 nan 8.270 nan 0.000 0.458 112 L N 0.816 122.094 121.223 0.091 0.000 2.395 112 L HA 0.016 4.356 4.340 -0.001 0.000 0.218 112 L C 0.194 177.109 176.870 0.075 0.000 1.130 112 L CA 0.995 55.878 54.840 0.071 0.000 0.826 112 L CB -0.664 41.433 42.059 0.063 0.000 0.941 112 L HN 0.279 nan 8.230 nan 0.000 0.451 113 N N -0.141 118.619 118.700 0.099 0.000 2.727 113 N HA -0.230 4.510 4.740 -0.001 0.000 0.249 113 N C -0.195 175.388 175.510 0.121 0.000 1.048 113 N CA -0.046 53.066 53.050 0.103 0.000 0.714 113 N CB -0.913 37.612 38.487 0.063 0.000 0.959 113 N HN 0.081 nan 8.380 nan 0.000 0.544 114 L N 1.186 122.506 121.223 0.163 0.000 2.417 114 L HA 0.088 4.427 4.340 -0.001 0.000 0.268 114 L C 1.704 178.747 176.870 0.288 0.000 1.158 114 L CA 0.664 55.604 54.840 0.167 0.000 0.819 114 L CB 0.799 42.917 42.059 0.098 0.000 1.112 114 L HN 0.080 nan 8.230 nan 0.000 0.458 115 E N 2.091 122.415 120.200 0.207 0.000 2.112 115 E HA 0.194 4.543 4.350 -0.001 0.000 0.190 115 E C -0.203 176.596 176.600 0.332 0.000 0.979 115 E CA 0.847 57.366 56.400 0.198 0.000 0.814 115 E CB 0.161 29.925 29.700 0.106 0.000 0.762 115 E HN 0.639 nan 8.360 nan 0.000 0.460 116 A N 0.549 123.563 122.820 0.323 0.000 2.589 116 A HA 0.492 4.811 4.320 -0.001 0.000 0.296 116 A C -1.265 176.379 177.584 0.100 0.000 1.062 116 A CA -0.752 51.499 52.037 0.356 0.000 0.686 116 A CB 0.922 20.048 19.000 0.209 0.000 1.282 116 A HN 0.052 nan 8.150 nan 0.000 0.404 117 I N 1.458 122.010 120.570 -0.031 0.000 2.371 117 I HA 0.211 4.380 4.170 -0.001 0.000 0.290 117 I C 0.490 176.618 176.117 0.019 0.000 1.028 117 I CA 0.022 61.263 61.300 -0.099 0.000 1.345 117 I CB 1.102 38.972 38.000 -0.217 0.000 1.407 117 I HN 0.798 nan 8.210 nan 0.000 0.501 118 N N 4.698 123.430 118.700 0.053 0.000 2.238 118 N HA 0.166 4.906 4.740 -0.001 0.000 0.235 118 N C -1.095 174.514 175.510 0.164 0.000 1.209 118 N CA -0.303 52.795 53.050 0.080 0.000 0.879 118 N CB 0.709 39.235 38.487 0.064 0.000 1.136 118 N HN 0.487 nan 8.380 nan 0.000 0.517 119 Y N 1.119 121.419 120.300 0.000 0.000 2.519 119 Y HA 0.535 5.084 4.550 -0.001 0.000 0.336 119 Y C -2.104 173.816 175.900 0.033 0.000 1.089 119 Y CA -1.357 56.753 58.100 0.017 0.000 1.025 119 Y CB 1.364 39.828 38.460 0.008 0.000 1.318 119 Y HN -0.129 nan 8.280 nan 0.000 0.452 120 L N 5.712 126.728 121.223 -0.345 0.000 2.516 120 L HA 0.789 5.128 4.340 -0.001 0.000 0.267 120 L C -1.652 175.000 176.870 -0.364 0.000 0.957 120 L CA -0.224 54.497 54.840 -0.197 0.000 0.860 120 L CB 1.896 43.925 42.059 -0.049 0.000 1.265 120 L HN 0.579 nan 8.230 nan 0.000 0.403 121 S N 3.629 119.226 115.700 -0.173 0.000 2.536 121 S HA 1.009 5.479 4.470 -0.001 0.000 0.287 121 S C -0.560 174.089 174.600 0.082 0.000 1.101 121 S CA -0.156 57.991 58.200 -0.089 0.000 0.950 121 S CB 1.775 64.959 63.200 -0.025 0.000 1.056 121 S HN 1.267 nan 8.310 nan 0.000 0.481 122 A N 1.693 124.567 122.820 0.091 0.000 2.340 122 A HA 1.026 5.346 4.320 -0.001 0.000 0.331 122 A C 0.328 178.018 177.584 0.177 0.000 1.140 122 A CA -0.434 51.709 52.037 0.177 0.000 0.801 122 A CB 1.229 20.324 19.000 0.159 0.000 1.234 122 A HN 1.744 nan 8.150 nan 0.000 0.469 123 G N -1.197 107.745 108.800 0.237 0.000 2.649 123 G HA2 0.811 4.771 3.960 -0.001 0.000 0.290 123 G HA3 0.811 4.771 3.960 -0.001 0.000 0.290 123 G C 0.037 175.081 174.900 0.240 0.000 1.426 123 G CA 0.237 45.459 45.100 0.203 0.000 0.794 123 G HN 2.433 nan 8.290 nan 0.000 0.483 124 G N -0.358 108.553 108.800 0.186 0.000 2.545 124 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.216 124 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.216 124 G C -0.536 174.466 174.900 0.169 0.000 1.314 124 G CA 0.145 45.353 45.100 0.181 0.000 0.906 124 G HN 0.876 nan 8.290 nan 0.000 0.563 125 D N 0.735 121.233 120.400 0.163 0.000 3.057 125 D HA 0.446 5.085 4.640 -0.001 0.000 0.246 125 D C -0.526 175.887 176.300 0.188 0.000 1.238 125 D CA 0.481 54.547 54.000 0.110 0.000 0.949 125 D CB 0.124 40.932 40.800 0.012 0.000 1.086 125 D HN 0.243 nan 8.370 nan 0.000 0.487 126 F N 1.457 121.381 119.950 -0.043 0.000 2.556 126 F HA 0.380 4.907 4.527 -0.001 0.000 0.314 126 F C -0.689 175.030 175.800 -0.135 0.000 1.106 126 F CA -1.569 56.317 58.000 -0.189 0.000 0.911 126 F CB 2.003 40.779 39.000 -0.374 0.000 1.190 126 F HN -0.327 nan 8.300 nan 0.000 0.448 127 K N 7.046 127.143 120.400 -0.506 0.000 2.473 127 K HA 0.419 4.738 4.320 -0.001 0.000 0.246 127 K C -1.066 175.091 176.600 -0.739 0.000 1.011 127 K CA -0.416 55.597 56.287 -0.457 0.000 0.984 127 K CB -0.152 32.196 32.500 -0.252 0.000 1.250 127 K HN 0.491 nan 8.250 nan 0.000 0.454 128 I N 4.503 124.669 120.570 -0.673 0.000 2.752 128 I HA -0.065 4.104 4.170 -0.001 0.000 0.289 128 I C 0.935 176.838 176.117 -0.357 0.000 1.197 128 I CA 0.494 61.452 61.300 -0.569 0.000 1.432 128 I CB 0.585 38.404 38.000 -0.301 0.000 1.359 128 I HN 0.662 nan 8.210 nan 0.000 0.571 129 K N 3.912 124.130 120.400 -0.303 0.000 2.436 129 K HA 0.175 4.495 4.320 -0.001 0.000 0.198 129 K C -0.035 176.483 176.600 -0.137 0.000 1.174 129 K CA 0.411 56.584 56.287 -0.189 0.000 0.951 129 K CB 0.528 32.931 32.500 -0.163 0.000 1.040 129 K HN 0.676 nan 8.250 nan 0.000 0.536 130 C N 0.686 119.901 119.300 -0.142 0.000 3.006 130 C HA 0.601 5.061 4.460 -0.001 0.000 0.359 130 C C -1.585 173.316 174.990 -0.148 0.000 1.103 130 C CA -0.549 58.397 59.018 -0.120 0.000 1.286 130 C CB 1.076 28.758 27.740 -0.096 0.000 1.694 130 C HN 0.027 nan 8.230 nan 0.000 0.511 131 V N 4.928 124.731 119.914 -0.185 0.000 2.443 131 V HA 0.832 4.952 4.120 -0.001 0.000 0.293 131 V C 0.324 176.098 176.094 -0.533 0.000 1.021 131 V CA 0.052 62.162 62.300 -0.316 0.000 0.848 131 V CB 1.326 32.997 31.823 -0.253 0.000 0.998 131 V HN 1.240 nan 8.190 nan 0.000 0.424 132 A N 5.075 127.532 122.820 -0.605 0.000 2.365 132 A HA 0.983 5.302 4.320 -0.001 0.000 0.318 132 A C -1.254 175.877 177.584 -0.755 0.000 1.091 132 A CA -0.423 51.256 52.037 -0.596 0.000 0.763 132 A CB 1.157 20.013 19.000 -0.240 0.000 1.248 132 A HN 0.628 nan 8.150 nan 0.000 0.442 133 F N 0.868 120.819 119.950 0.001 0.000 2.467 133 F HA 0.629 5.155 4.527 -0.001 0.000 0.336 133 F C 0.435 176.240 175.800 0.009 0.000 1.123 133 F CA -0.267 57.739 58.000 0.009 0.000 0.964 133 F CB 1.771 40.778 39.000 0.012 0.000 1.136 133 F HN 0.658 nan 8.300 nan 0.000 0.447 134 E N 0.000 120.283 120.200 0.139 0.000 2.725 134 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 134 E CA 0.000 56.452 56.400 0.087 0.000 0.976 134 E CB 0.000 29.722 29.700 0.037 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440