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 3moq_1_D DATA FIRST_RESID 1 DATA SEQUENCE AWVDQTPRTA TKETGESLTI NcVLRDASFE LKDTGWYRTK LGSTNEQSIS DATA SEQUENCE IGGRYVETVN KGSKSFSLRI SDLRVEDSGT YKcQAFYVFF AEDVGSNKGA DATA SEQUENCE IIGLMVGGVV IGGEKGAGTA LTVKAA 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 0.000 177.742 177.584 0.264 0.000 1.274 1 A CA 0.000 52.074 52.037 0.061 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 2 W N 0.685 121.961 121.300 -0.041 0.000 3.213 2 W HA 0.662 5.322 4.660 0.000 0.000 0.318 2 W C -2.138 174.381 176.519 0.000 0.000 1.248 2 W CA -1.110 56.229 57.345 -0.010 0.000 1.187 2 W CB 0.651 30.100 29.460 -0.019 0.000 1.403 2 W HN 0.675 nan 8.180 nan 0.000 0.556 3 V N 2.819 122.760 119.914 0.046 0.000 2.394 3 V HA 0.140 4.260 4.120 0.000 0.000 0.282 3 V C -0.282 175.724 176.094 -0.146 0.000 1.031 3 V CA 0.005 62.234 62.300 -0.119 0.000 0.881 3 V CB 1.251 33.066 31.823 -0.015 0.000 0.982 3 V HN 0.469 nan 8.190 nan 0.000 0.451 4 D N 4.788 124.967 120.400 -0.368 0.000 2.359 4 D HA 0.212 4.852 4.640 0.000 0.000 0.230 4 D C -0.314 175.900 176.300 -0.144 0.000 1.118 4 D CA -0.140 53.692 54.000 -0.280 0.000 0.844 4 D CB 1.297 41.800 40.800 -0.495 0.000 1.059 4 D HN 0.663 nan 8.370 nan 0.000 0.493 5 Q N 2.815 122.592 119.800 -0.038 0.000 2.333 5 Q HA 0.474 4.814 4.340 0.000 0.000 0.265 5 Q C -1.172 174.837 176.000 0.015 0.000 0.989 5 Q CA -0.628 55.154 55.803 -0.035 0.000 0.842 5 Q CB 1.110 29.842 28.738 -0.009 0.000 1.262 5 Q HN 0.456 nan 8.270 nan 0.000 0.451 6 T N 1.569 116.127 114.554 0.007 0.000 2.900 6 T HA 0.699 5.049 4.350 0.000 0.000 0.295 6 T C -2.795 171.921 174.700 0.026 0.000 1.044 6 T CA -1.999 60.114 62.100 0.021 0.000 0.995 6 T CB 1.736 70.609 68.868 0.008 0.000 1.072 6 T HN 0.421 nan 8.240 nan 0.000 0.473 7 P HA 0.411 nan 4.420 nan 0.000 0.286 7 P C 0.585 177.914 177.300 0.047 0.000 1.261 7 P CA -0.778 62.339 63.100 0.030 0.000 0.821 7 P CB 1.770 33.481 31.700 0.017 0.000 1.013 8 R N 2.478 123.008 120.500 0.050 0.000 2.113 8 R HA -0.118 4.222 4.340 0.000 0.000 0.244 8 R C 0.473 176.808 176.300 0.059 0.000 1.142 8 R CA 2.389 58.524 56.100 0.058 0.000 0.953 8 R CB -1.081 29.250 30.300 0.050 0.000 0.860 8 R HN 0.666 nan 8.270 nan 0.000 0.438 9 T N -3.259 111.323 114.554 0.046 0.000 2.903 9 T HA 0.825 5.175 4.350 0.000 0.000 0.299 9 T C -1.084 173.635 174.700 0.032 0.000 1.093 9 T CA -0.509 61.618 62.100 0.045 0.000 1.002 9 T CB 2.122 71.013 68.868 0.038 0.000 1.127 9 T HN 0.295 nan 8.240 nan 0.000 0.488 10 A N 1.403 124.242 122.820 0.032 0.000 2.517 10 A HA 0.761 5.081 4.320 0.000 0.000 0.297 10 A C -0.524 177.070 177.584 0.017 0.000 1.050 10 A CA -0.901 51.144 52.037 0.014 0.000 0.694 10 A CB 1.663 20.661 19.000 -0.004 0.000 1.277 10 A HN 0.881 nan 8.150 nan 0.000 0.400 11 T N 3.321 117.880 114.554 0.008 0.000 2.809 11 T HA 0.585 4.935 4.350 0.000 0.000 0.284 11 T C -0.584 174.115 174.700 -0.002 0.000 0.992 11 T CA -0.616 61.489 62.100 0.009 0.000 0.957 11 T CB 1.062 69.937 68.868 0.011 0.000 0.942 11 T HN 0.555 nan 8.240 nan 0.000 0.439 12 K N 1.942 122.340 120.400 -0.004 0.000 2.395 12 K HA 0.505 4.825 4.320 0.000 0.000 0.247 12 K C -0.275 176.319 176.600 -0.009 0.000 0.973 12 K CA -0.859 55.420 56.287 -0.014 0.000 0.828 12 K CB 2.752 35.235 32.500 -0.028 0.000 1.272 12 K HN 0.570 nan 8.250 nan 0.000 0.439 13 E N 0.976 121.169 120.200 -0.013 0.000 2.250 13 E HA 0.197 4.547 4.350 0.000 0.000 0.269 13 E C -0.592 175.999 176.600 -0.015 0.000 1.018 13 E CA -0.450 55.944 56.400 -0.010 0.000 0.873 13 E CB 1.170 30.864 29.700 -0.010 0.000 1.134 13 E HN 0.557 nan 8.360 nan 0.000 0.403 14 T N -0.390 114.158 114.554 -0.011 0.000 2.940 14 T HA 0.317 4.667 4.350 0.000 0.000 0.309 14 T C 1.090 175.777 174.700 -0.022 0.000 1.056 14 T CA 0.109 62.200 62.100 -0.015 0.000 1.137 14 T CB 0.849 69.711 68.868 -0.009 0.000 0.976 14 T HN 0.771 nan 8.240 nan 0.000 0.547 15 G N 1.823 110.604 108.800 -0.030 0.000 2.241 15 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 15 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 15 G C 0.037 174.912 174.900 -0.043 0.000 0.998 15 G CA 0.237 45.316 45.100 -0.036 0.000 0.621 15 G HN 0.846 nan 8.290 nan 0.000 0.519 16 E N 0.444 120.618 120.200 -0.043 0.000 2.869 16 E HA 0.592 4.943 4.350 0.000 0.000 0.258 16 E C 0.678 177.237 176.600 -0.068 0.000 1.354 16 E CA 0.215 56.585 56.400 -0.049 0.000 1.065 16 E CB 0.761 30.437 29.700 -0.041 0.000 1.215 16 E HN 0.600 nan 8.360 nan 0.000 0.659 17 S N -0.124 115.532 115.700 -0.073 0.000 2.632 17 S HA 0.648 5.118 4.470 0.000 0.000 0.289 17 S C -1.095 173.444 174.600 -0.101 0.000 1.115 17 S CA -0.998 57.144 58.200 -0.097 0.000 0.889 17 S CB 1.372 64.515 63.200 -0.095 0.000 1.116 17 S HN 0.393 nan 8.310 nan 0.000 0.486 18 L N 1.432 122.575 121.223 -0.133 0.000 2.431 18 L HA 0.627 4.967 4.340 0.000 0.000 0.266 18 L C -1.482 175.294 176.870 -0.157 0.000 0.978 18 L CA -0.256 54.501 54.840 -0.139 0.000 0.822 18 L CB 2.184 44.139 42.059 -0.173 0.000 1.310 18 L HN 0.994 nan 8.230 nan 0.000 0.409 19 T N 5.549 120.029 114.554 -0.122 0.000 2.797 19 T HA 0.600 4.951 4.350 0.000 0.000 0.279 19 T C -0.154 174.488 174.700 -0.097 0.000 0.991 19 T CA -0.257 61.772 62.100 -0.120 0.000 0.979 19 T CB 1.573 70.393 68.868 -0.081 0.000 0.943 19 T HN 0.395 nan 8.240 nan 0.000 0.444 20 I N 3.610 124.115 120.570 -0.108 0.000 2.378 20 I HA 0.354 4.524 4.170 0.000 0.000 0.291 20 I C -0.077 176.086 176.117 0.076 0.000 0.992 20 I CA -0.826 60.478 61.300 0.008 0.000 1.154 20 I CB 1.299 39.367 38.000 0.112 0.000 1.315 20 I HN 0.462 nan 8.210 nan 0.000 0.448 21 N N 5.347 124.073 118.700 0.043 0.000 2.400 21 N HA 0.486 5.226 4.740 0.000 0.000 0.288 21 N C -1.384 174.064 175.510 -0.104 0.000 1.024 21 N CA -0.353 52.690 53.050 -0.012 0.000 0.894 21 N CB 2.254 40.723 38.487 -0.030 0.000 1.173 21 N HN 0.473 nan 8.380 nan 0.000 0.487 22 c N 1.703 120.118 118.600 -0.307 0.000 2.498 22 c HA 0.609 5.179 4.570 0.000 0.000 0.316 22 c C -0.052 173.805 174.090 -0.389 0.000 1.209 22 c CA -0.630 55.395 56.329 -0.507 0.000 1.518 22 c CB 1.237 43.115 42.510 -1.054 0.000 2.147 22 c HN 0.387 nan 8.230 nan 0.000 0.483 23 V N 4.149 123.913 119.914 -0.250 0.000 2.531 23 V HA 0.398 4.518 4.120 0.000 0.000 0.301 23 V C -0.268 175.714 176.094 -0.187 0.000 1.034 23 V CA -0.499 61.705 62.300 -0.160 0.000 0.865 23 V CB 1.798 33.516 31.823 -0.176 0.000 0.995 23 V HN 0.774 nan 8.190 nan 0.000 0.424 24 L N 6.000 127.180 121.223 -0.070 0.000 2.369 24 L HA 0.479 4.819 4.340 0.000 0.000 0.279 24 L C 0.196 176.927 176.870 -0.232 0.000 1.108 24 L CA 0.052 54.828 54.840 -0.106 0.000 0.852 24 L CB 0.319 42.402 42.059 0.041 0.000 1.169 24 L HN 0.687 nan 8.230 nan 0.000 0.452 25 R N 3.305 123.552 120.500 -0.422 0.000 2.854 25 R HA 0.261 4.601 4.340 0.000 0.000 0.271 25 R C -0.325 175.785 176.300 -0.315 0.000 0.996 25 R CA -0.938 54.901 56.100 -0.436 0.000 0.961 25 R CB 1.183 31.068 30.300 -0.691 0.000 1.182 25 R HN 0.557 nan 8.270 nan 0.000 0.479 26 D N -0.061 120.236 120.400 -0.173 0.000 2.800 26 D HA -0.161 4.479 4.640 0.000 0.000 0.232 26 D C -1.469 174.704 176.300 -0.211 0.000 1.137 26 D CA 1.309 55.261 54.000 -0.080 0.000 0.718 26 D CB -0.483 40.398 40.800 0.135 0.000 1.084 26 D HN 0.649 nan 8.370 nan 0.000 0.432 27 A N -0.359 122.251 122.820 -0.349 0.000 2.356 27 A HA 0.593 4.914 4.320 0.000 0.000 0.310 27 A C 1.100 178.313 177.584 -0.617 0.000 1.075 27 A CA 0.261 51.874 52.037 -0.707 0.000 0.746 27 A CB 1.548 19.954 19.000 -0.989 0.000 1.221 27 A HN 0.228 nan 8.150 nan 0.000 0.443 28 S N 1.382 116.685 115.700 -0.661 0.000 2.496 28 S HA 0.137 4.607 4.470 0.000 0.000 0.224 28 S C 0.494 174.962 174.600 -0.221 0.000 0.996 28 S CA 0.511 58.514 58.200 -0.328 0.000 0.927 28 S CB -0.711 62.382 63.200 -0.178 0.000 0.774 28 S HN 0.889 nan 8.310 nan 0.000 0.524 29 F N 1.194 121.104 119.950 -0.066 0.000 2.380 29 F HA 0.816 5.343 4.527 0.000 0.000 0.319 29 F C 0.408 176.196 175.800 -0.020 0.000 1.113 29 F CA -1.838 56.147 58.000 -0.026 0.000 1.056 29 F CB 0.181 39.177 39.000 -0.007 0.000 1.289 29 F HN -0.197 nan 8.300 nan 0.000 0.515 30 E N 0.603 120.999 120.200 0.327 0.000 2.312 30 E HA 0.288 4.638 4.350 0.000 0.000 0.259 30 E C -0.987 175.766 176.600 0.255 0.000 1.122 30 E CA -0.900 55.627 56.400 0.211 0.000 0.922 30 E CB 1.650 31.429 29.700 0.131 0.000 1.109 30 E HN 0.648 nan 8.360 nan 0.000 0.442 31 L N 2.639 123.960 121.223 0.163 0.000 2.295 31 L HA 0.106 4.446 4.340 0.000 0.000 0.288 31 L C 0.973 177.891 176.870 0.080 0.000 1.079 31 L CA 0.242 55.160 54.840 0.130 0.000 0.830 31 L CB 0.172 42.280 42.059 0.082 0.000 1.200 31 L HN 0.275 nan 8.230 nan 0.000 0.438 32 K N 2.128 122.581 120.400 0.088 0.000 2.021 32 K HA 0.122 4.443 4.320 0.000 0.000 0.205 32 K C 0.174 176.783 176.600 0.015 0.000 1.047 32 K CA 0.738 57.052 56.287 0.044 0.000 0.943 32 K CB 0.111 32.630 32.500 0.031 0.000 0.725 32 K HN 0.648 nan 8.250 nan 0.000 0.439 33 D N -1.063 119.360 120.400 0.039 0.000 2.643 33 D HA 0.242 4.882 4.640 0.000 0.000 0.283 33 D C -1.288 175.038 176.300 0.043 0.000 1.242 33 D CA -0.243 53.775 54.000 0.029 0.000 0.863 33 D CB 1.907 42.708 40.800 0.002 0.000 1.382 33 D HN 0.127 nan 8.370 nan 0.000 0.444 34 T N -2.208 112.354 114.554 0.014 0.000 2.896 34 T HA 0.854 5.205 4.350 0.000 0.000 0.297 34 T C -0.193 174.567 174.700 0.101 0.000 1.108 34 T CA -0.826 61.150 62.100 -0.205 0.000 1.004 34 T CB 1.815 70.280 68.868 -0.672 0.000 1.159 34 T HN 0.464 nan 8.240 nan 0.000 0.499 35 G N -0.314 108.464 108.800 -0.037 0.000 2.706 35 G HA2 0.599 4.559 3.960 0.000 0.000 0.297 35 G HA3 0.599 4.559 3.960 0.000 0.000 0.297 35 G C -2.321 172.289 174.900 -0.484 0.000 1.403 35 G CA -0.970 44.091 45.100 -0.065 0.000 0.954 35 G HN 0.685 nan 8.290 nan 0.000 0.500 36 W N 0.081 121.054 121.300 -0.545 0.000 2.819 36 W HA 0.743 5.403 4.660 0.001 0.000 0.337 36 W C -1.148 174.923 176.519 -0.748 0.000 1.077 36 W CA -0.621 56.472 57.345 -0.420 0.000 1.226 36 W CB 2.210 31.625 29.460 -0.075 0.000 1.419 36 W HN 0.520 nan 8.180 nan 0.000 0.502 37 Y N 0.751 121.240 120.300 0.314 0.000 2.588 37 Y HA 0.726 5.276 4.550 0.001 0.000 0.343 37 Y C -0.313 175.625 175.900 0.064 0.000 1.065 37 Y CA -1.891 56.292 58.100 0.138 0.000 1.038 37 Y CB 2.181 40.685 38.460 0.073 0.000 1.297 37 Y HN 0.406 nan 8.280 nan 0.000 0.467 38 R N -1.113 119.434 120.500 0.078 0.000 2.604 38 R HA 0.786 5.126 4.340 0.000 0.000 0.270 38 R C -1.944 174.284 176.300 -0.120 0.000 1.052 38 R CA -0.834 55.140 56.100 -0.210 0.000 0.902 38 R CB 1.609 31.558 30.300 -0.584 0.000 1.233 38 R HN 0.514 nan 8.270 nan 0.000 0.455 39 T N 2.433 116.908 114.554 -0.132 0.000 2.772 39 T HA 0.269 4.619 4.350 0.000 0.000 0.288 39 T C -0.508 174.139 174.700 -0.088 0.000 0.994 39 T CA -0.707 61.349 62.100 -0.072 0.000 0.951 39 T CB 1.016 69.865 68.868 -0.032 0.000 0.933 39 T HN 0.506 nan 8.240 nan 0.000 0.447 40 K N 2.624 122.988 120.400 -0.061 0.000 2.489 40 K HA 0.125 4.445 4.320 0.000 0.000 0.278 40 K C 0.180 176.777 176.600 -0.006 0.000 1.000 40 K CA -0.632 55.637 56.287 -0.030 0.000 1.012 40 K CB 0.277 32.773 32.500 -0.006 0.000 0.903 40 K HN 0.415 nan 8.250 nan 0.000 0.485 41 L N 4.775 126.006 121.223 0.014 0.000 2.615 41 L HA 0.052 4.393 4.340 0.000 0.000 0.271 41 L C 1.010 177.891 176.870 0.019 0.000 1.183 41 L CA 2.045 56.899 54.840 0.024 0.000 0.933 41 L CB -0.088 41.995 42.059 0.040 0.000 1.199 41 L HN 0.960 nan 8.230 nan 0.000 0.487 42 G N 2.216 111.025 108.800 0.015 0.000 2.194 42 G HA2 -0.265 3.696 3.960 0.000 0.000 0.236 42 G HA3 -0.265 3.696 3.960 0.000 0.000 0.236 42 G C 0.361 175.267 174.900 0.009 0.000 0.987 42 G CA 0.239 45.346 45.100 0.013 0.000 0.635 42 G HN 1.022 nan 8.290 nan 0.000 0.520 43 S N -0.212 115.492 115.700 0.006 0.000 2.646 43 S HA 0.649 5.120 4.470 0.000 0.000 0.276 43 S C 1.678 176.278 174.600 0.001 0.000 1.222 43 S CA 1.066 59.268 58.200 0.003 0.000 1.014 43 S CB 1.582 64.783 63.200 0.001 0.000 0.991 43 S HN 1.134 nan 8.310 nan 0.000 0.533 44 T N 0.226 114.781 114.554 0.001 0.000 3.040 44 T HA 0.157 4.507 4.350 0.000 0.000 0.252 44 T C 0.378 175.076 174.700 -0.003 0.000 1.064 44 T CA 0.237 62.337 62.100 -0.001 0.000 1.110 44 T CB -0.834 68.034 68.868 0.000 0.000 0.921 44 T HN 0.801 nan 8.240 nan 0.000 0.480 45 N N 0.745 119.444 118.700 -0.003 0.000 2.400 45 N HA 0.341 5.082 4.740 0.000 0.000 0.288 45 N C -0.857 174.652 175.510 -0.002 0.000 1.024 45 N CA -0.891 52.157 53.050 -0.003 0.000 0.894 45 N CB 1.474 39.961 38.487 0.001 0.000 1.173 45 N HN 0.263 nan 8.380 nan 0.000 0.487 46 E N 1.243 121.441 120.200 -0.004 0.000 2.360 46 E HA 0.022 4.372 4.350 0.000 0.000 0.269 46 E C -0.946 175.677 176.600 0.039 0.000 1.022 46 E CA -0.117 56.288 56.400 0.009 0.000 0.887 46 E CB 0.728 30.419 29.700 -0.015 0.000 0.990 46 E HN 0.602 nan 8.360 nan 0.000 0.426 47 Q N 1.670 121.511 119.800 0.068 0.000 2.397 47 Q HA 0.274 4.614 4.340 0.000 0.000 0.275 47 Q C -1.128 174.960 176.000 0.146 0.000 1.090 47 Q CA -0.828 55.024 55.803 0.081 0.000 0.809 47 Q CB 1.829 30.585 28.738 0.030 0.000 1.362 47 Q HN 0.683 nan 8.270 nan 0.000 0.431 48 S N 2.048 117.839 115.700 0.151 0.000 2.592 48 S HA 0.452 4.922 4.470 0.000 0.000 0.271 48 S C 0.056 174.636 174.600 -0.034 0.000 1.326 48 S CA -0.540 57.723 58.200 0.104 0.000 1.024 48 S CB 0.462 63.714 63.200 0.087 0.000 0.921 48 S HN 0.518 nan 8.310 nan 0.000 0.527 49 I N 2.144 122.649 120.570 -0.109 0.000 2.331 49 I HA 0.188 4.358 4.170 0.000 0.000 0.292 49 I C 0.131 176.119 176.117 -0.216 0.000 0.998 49 I CA -0.353 60.816 61.300 -0.219 0.000 1.267 49 I CB 1.582 39.453 38.000 -0.215 0.000 1.386 49 I HN 0.600 nan 8.210 nan 0.000 0.476 50 S N 7.011 122.550 115.700 -0.269 0.000 2.422 50 S HA 0.336 4.806 4.470 0.000 0.000 0.283 50 S C 0.230 174.740 174.600 -0.151 0.000 1.163 50 S CA -0.558 57.548 58.200 -0.157 0.000 1.054 50 S CB 0.023 63.165 63.200 -0.097 0.000 0.967 50 S HN 0.261 nan 8.310 nan 0.000 0.499 51 I N 3.971 124.504 120.570 -0.062 0.000 2.662 51 I HA 0.322 4.492 4.170 0.000 0.000 0.285 51 I C 1.121 177.262 176.117 0.040 0.000 1.161 51 I CA 0.931 62.232 61.300 0.001 0.000 1.415 51 I CB -0.997 37.021 38.000 0.029 0.000 1.385 51 I HN 0.833 nan 8.210 nan 0.000 0.552 52 G N 3.270 112.128 108.800 0.098 0.000 2.317 52 G HA2 0.477 4.438 3.960 0.000 0.000 0.445 52 G HA3 0.477 4.438 3.960 0.000 0.000 0.445 52 G C -0.124 174.863 174.900 0.144 0.000 1.486 52 G CA 0.056 45.211 45.100 0.091 0.000 0.991 52 G HN 1.160 nan 8.290 nan 0.000 0.660 53 G N 0.556 109.403 108.800 0.078 0.000 2.557 53 G HA2 -0.268 3.693 3.960 0.000 0.000 0.292 53 G HA3 -0.268 3.693 3.960 0.000 0.000 0.292 53 G C 1.316 176.211 174.900 -0.009 0.000 1.162 53 G CA 1.241 46.372 45.100 0.050 0.000 0.964 53 G HN 1.332 nan 8.290 nan 0.000 0.541 54 R N -0.150 120.296 120.500 -0.090 0.000 2.148 54 R HA 0.064 4.405 4.340 0.000 0.000 0.223 54 R C 0.403 176.504 176.300 -0.332 0.000 1.088 54 R CA 1.087 57.021 56.100 -0.277 0.000 0.985 54 R CB -0.102 29.923 30.300 -0.459 0.000 0.880 54 R HN 0.479 nan 8.270 nan 0.000 0.451 55 Y N 0.282 120.546 120.300 -0.061 0.000 2.477 55 Y HA 0.270 4.820 4.550 0.000 0.000 0.349 55 Y C -0.034 175.802 175.900 -0.107 0.000 0.977 55 Y CA -0.611 57.429 58.100 -0.101 0.000 1.214 55 Y CB 1.146 39.555 38.460 -0.085 0.000 1.124 55 Y HN -0.269 nan 8.280 nan 0.000 0.521 56 V N 4.800 124.699 119.914 -0.024 0.000 2.409 56 V HA 0.347 4.467 4.120 0.000 0.000 0.291 56 V C -0.594 175.453 176.094 -0.079 0.000 1.020 56 V CA -0.603 61.675 62.300 -0.037 0.000 0.848 56 V CB 1.514 33.314 31.823 -0.038 0.000 0.990 56 V HN 0.838 nan 8.190 nan 0.000 0.430 57 E N 4.029 124.207 120.200 -0.037 0.000 2.191 57 E HA 0.609 4.959 4.350 0.000 0.000 0.278 57 E C -0.584 176.057 176.600 0.068 0.000 0.972 57 E CA -0.497 55.905 56.400 0.003 0.000 0.804 57 E CB 1.556 31.311 29.700 0.091 0.000 1.110 57 E HN 0.832 nan 8.360 nan 0.000 0.394 58 T N 0.297 114.916 114.554 0.108 0.000 2.829 58 T HA 0.552 4.902 4.350 0.000 0.000 0.280 58 T C -0.416 174.408 174.700 0.206 0.000 0.999 58 T CA -0.860 61.311 62.100 0.119 0.000 0.983 58 T CB 1.272 70.186 68.868 0.075 0.000 0.968 58 T HN 0.249 nan 8.240 nan 0.000 0.446 59 V N 0.865 120.882 119.914 0.172 0.000 2.443 59 V HA 0.679 4.799 4.120 0.000 0.000 0.293 59 V C -0.674 175.501 176.094 0.136 0.000 1.021 59 V CA -0.956 61.463 62.300 0.198 0.000 0.848 59 V CB 1.250 33.157 31.823 0.140 0.000 0.998 59 V HN 0.889 nan 8.190 nan 0.000 0.424 60 N N 3.916 122.707 118.700 0.150 0.000 2.699 60 N HA 0.320 5.060 4.740 0.000 0.000 0.232 60 N C 0.654 176.223 175.510 0.099 0.000 1.027 60 N CA -0.251 52.861 53.050 0.102 0.000 0.920 60 N CB 1.490 40.028 38.487 0.085 0.000 1.148 60 N HN 0.877 nan 8.380 nan 0.000 0.509 61 K N 1.675 122.121 120.400 0.076 0.000 2.211 61 K HA -0.024 4.296 4.320 0.000 0.000 0.203 61 K C 1.590 178.223 176.600 0.056 0.000 1.050 61 K CA 1.130 57.456 56.287 0.065 0.000 0.945 61 K CB -0.043 32.487 32.500 0.049 0.000 0.732 61 K HN 0.594 nan 8.250 nan 0.000 0.451 62 G N 0.405 109.233 108.800 0.047 0.000 2.446 62 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 62 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 62 G C 1.314 176.232 174.900 0.031 0.000 1.168 62 G CA 1.258 46.379 45.100 0.035 0.000 0.771 62 G HN 0.471 nan 8.290 nan 0.000 0.551 63 S N -0.769 114.953 115.700 0.036 0.000 2.597 63 S HA 0.270 4.740 4.470 0.000 0.000 0.224 63 S C 0.783 175.403 174.600 0.032 0.000 0.955 63 S CA 0.460 58.675 58.200 0.024 0.000 0.933 63 S CB 0.046 63.258 63.200 0.021 0.000 0.788 63 S HN 0.424 nan 8.310 nan 0.000 0.488 64 K N 0.730 121.165 120.400 0.058 0.000 3.077 64 K HA -0.130 4.190 4.320 0.000 0.000 0.264 64 K C -0.682 176.000 176.600 0.137 0.000 1.008 64 K CA 0.704 57.043 56.287 0.086 0.000 0.740 64 K CB -2.198 30.328 32.500 0.044 0.000 1.273 64 K HN 0.459 nan 8.250 nan 0.000 0.477 65 S N -0.014 115.787 115.700 0.168 0.000 2.566 65 S HA 0.878 5.348 4.470 0.000 0.000 0.298 65 S C -0.672 174.152 174.600 0.374 0.000 1.083 65 S CA -0.882 57.432 58.200 0.190 0.000 0.978 65 S CB 1.372 64.615 63.200 0.073 0.000 1.073 65 S HN 0.347 nan 8.310 nan 0.000 0.491 66 F N -1.310 118.695 119.950 0.092 0.000 2.678 66 F HA 0.847 5.374 4.527 0.000 0.000 0.308 66 F C -0.784 175.191 175.800 0.292 0.000 1.118 66 F CA -0.887 57.218 58.000 0.176 0.000 0.959 66 F CB 0.714 39.836 39.000 0.202 0.000 1.305 66 F HN 0.419 nan 8.300 nan 0.000 0.443 67 S N 2.587 118.492 115.700 0.342 0.000 2.632 67 S HA 0.802 5.272 4.470 0.000 0.000 0.289 67 S C -1.702 172.906 174.600 0.012 0.000 1.115 67 S CA -0.868 57.443 58.200 0.184 0.000 0.889 67 S CB 2.187 65.418 63.200 0.052 0.000 1.116 67 S HN 0.899 nan 8.310 nan 0.000 0.486 68 L N 1.740 122.727 121.223 -0.394 0.000 2.406 68 L HA 0.564 4.905 4.340 0.000 0.000 0.272 68 L C -0.986 175.643 176.870 -0.403 0.000 0.980 68 L CA -0.472 53.941 54.840 -0.711 0.000 0.831 68 L CB 1.724 42.764 42.059 -1.698 0.000 1.253 68 L HN 0.690 nan 8.230 nan 0.000 0.406 69 R N 4.791 125.130 120.500 -0.268 0.000 2.288 69 R HA 0.575 4.915 4.340 0.000 0.000 0.326 69 R C -1.225 174.951 176.300 -0.207 0.000 0.959 69 R CA -0.539 55.441 56.100 -0.201 0.000 0.834 69 R CB 0.935 31.155 30.300 -0.134 0.000 1.157 69 R HN 0.509 nan 8.270 nan 0.000 0.470 70 I N 3.494 123.921 120.570 -0.239 0.000 2.336 70 I HA 0.263 4.433 4.170 0.000 0.000 0.292 70 I C 0.287 176.259 176.117 -0.242 0.000 0.991 70 I CA -0.114 61.012 61.300 -0.289 0.000 1.227 70 I CB 1.805 39.613 38.000 -0.320 0.000 1.366 70 I HN 0.584 nan 8.210 nan 0.000 0.466 71 S N 2.309 117.863 115.700 -0.243 0.000 2.739 71 S HA 0.557 5.027 4.470 0.000 0.000 0.306 71 S C -0.026 174.475 174.600 -0.166 0.000 1.115 71 S CA -0.710 57.387 58.200 -0.171 0.000 0.985 71 S CB 1.318 64.438 63.200 -0.134 0.000 1.133 71 S HN 0.766 nan 8.310 nan 0.000 0.541 72 D N -0.336 119.996 120.400 -0.114 0.000 2.697 72 D HA -0.157 4.483 4.640 0.000 0.000 0.235 72 D C -0.645 175.601 176.300 -0.090 0.000 1.167 72 D CA 0.397 54.343 54.000 -0.090 0.000 0.656 72 D CB -1.641 39.109 40.800 -0.083 0.000 1.025 72 D HN 0.601 nan 8.370 nan 0.000 0.419 73 L N 0.415 121.586 121.223 -0.087 0.000 2.525 73 L HA 0.189 4.529 4.340 0.000 0.000 0.278 73 L C 1.438 178.287 176.870 -0.035 0.000 1.218 73 L CA 0.630 55.429 54.840 -0.068 0.000 0.878 73 L CB 0.442 42.463 42.059 -0.063 0.000 1.127 73 L HN 0.157 nan 8.230 nan 0.000 0.492 74 R N 1.107 121.599 120.500 -0.014 0.000 2.888 74 R HA 0.305 4.645 4.340 0.000 0.000 0.266 74 R C 0.974 177.288 176.300 0.023 0.000 1.020 74 R CA -0.798 55.304 56.100 0.003 0.000 0.963 74 R CB 1.543 31.846 30.300 0.005 0.000 1.197 74 R HN 0.476 nan 8.270 nan 0.000 0.481 75 V N -0.813 119.115 119.914 0.023 0.000 2.453 75 V HA -0.244 3.877 4.120 0.000 0.000 0.252 75 V C 1.704 177.826 176.094 0.046 0.000 1.068 75 V CA 2.027 64.346 62.300 0.031 0.000 1.070 75 V CB -0.718 31.119 31.823 0.024 0.000 0.664 75 V HN 0.937 nan 8.190 nan 0.000 0.461 76 E N 0.294 120.522 120.200 0.048 0.000 2.502 76 E HA -0.149 4.201 4.350 0.000 0.000 0.194 76 E C 0.993 177.646 176.600 0.088 0.000 1.062 76 E CA 0.910 57.345 56.400 0.058 0.000 0.867 76 E CB -0.453 29.277 29.700 0.049 0.000 0.888 76 E HN 0.640 nan 8.360 nan 0.000 0.510 77 D N 1.156 121.623 120.400 0.111 0.000 2.355 77 D HA 0.020 4.660 4.640 0.000 0.000 0.218 77 D C 0.038 176.486 176.300 0.247 0.000 1.004 77 D CA 0.207 54.325 54.000 0.197 0.000 0.880 77 D CB 0.170 41.077 40.800 0.178 0.000 0.911 77 D HN 0.011 nan 8.370 nan 0.000 0.528 78 S N 0.192 115.986 115.700 0.156 0.000 2.558 78 S HA 0.410 4.880 4.470 0.000 0.000 0.291 78 S C 0.836 175.520 174.600 0.140 0.000 1.306 78 S CA 0.420 58.711 58.200 0.152 0.000 1.056 78 S CB 1.140 64.394 63.200 0.090 0.000 0.836 78 S HN 0.468 nan 8.310 nan 0.000 0.504 79 G N 1.690 110.590 108.800 0.166 0.000 2.350 79 G HA2 0.264 4.225 3.960 0.000 0.000 0.282 79 G HA3 0.264 4.225 3.960 0.000 0.000 0.282 79 G C -1.311 173.661 174.900 0.120 0.000 1.314 79 G CA -0.909 44.235 45.100 0.073 0.000 0.915 79 G HN 0.618 nan 8.290 nan 0.000 0.499 80 T N 1.164 115.723 114.554 0.008 0.000 2.756 80 T HA 0.606 4.956 4.350 0.000 0.000 0.290 80 T C -1.133 173.575 174.700 0.014 0.000 0.985 80 T CA 0.065 62.217 62.100 0.087 0.000 0.955 80 T CB 0.619 69.524 68.868 0.063 0.000 0.930 80 T HN 0.377 nan 8.240 nan 0.000 0.451 81 Y N 2.282 122.670 120.300 0.148 0.000 2.342 81 Y HA 0.554 5.105 4.550 0.000 0.000 0.334 81 Y C 0.758 176.798 175.900 0.233 0.000 1.067 81 Y CA -0.737 57.494 58.100 0.218 0.000 1.128 81 Y CB 1.253 39.856 38.460 0.238 0.000 1.200 81 Y HN 0.366 nan 8.280 nan 0.000 0.464 82 K N 2.482 123.123 120.400 0.401 0.000 2.422 82 K HA 0.645 4.965 4.320 0.000 0.000 0.251 82 K C -1.176 175.578 176.600 0.257 0.000 0.933 82 K CA -0.825 55.634 56.287 0.287 0.000 0.798 82 K CB 1.813 34.425 32.500 0.187 0.000 1.238 82 K HN 0.821 nan 8.250 nan 0.000 0.428 83 c N 0.041 118.575 118.600 -0.110 0.000 2.349 83 c HA 0.701 5.272 4.570 0.000 0.000 0.361 83 c C -0.516 173.483 174.090 -0.153 0.000 1.189 83 c CA -0.650 55.331 56.329 -0.580 0.000 2.155 83 c CB 0.907 42.648 42.510 -1.281 0.000 2.336 83 c HN 0.930 nan 8.230 nan 0.000 0.540 84 Q N 0.818 120.536 119.800 -0.137 0.000 2.289 84 Q HA 0.624 4.964 4.340 0.000 0.000 0.270 84 Q C -1.091 174.687 176.000 -0.369 0.000 1.038 84 Q CA -0.327 55.353 55.803 -0.204 0.000 0.812 84 Q CB 1.974 30.558 28.738 -0.257 0.000 1.300 84 Q HN 1.208 nan 8.270 nan 0.000 0.427 85 A N 3.820 126.476 122.820 -0.273 0.000 2.274 85 A HA 0.688 5.008 4.320 0.000 0.000 0.309 85 A C -1.306 176.071 177.584 -0.345 0.000 1.226 85 A CA -0.340 51.551 52.037 -0.243 0.000 0.853 85 A CB 0.151 19.205 19.000 0.090 0.000 1.146 85 A HN 0.618 nan 8.150 nan 0.000 0.518 86 F N 1.680 121.589 119.950 -0.068 0.000 2.425 86 F HA 0.658 5.185 4.527 0.000 0.000 0.331 86 F C 0.177 175.940 175.800 -0.062 0.000 1.085 86 F CA -0.021 57.892 58.000 -0.145 0.000 1.028 86 F CB 1.320 40.213 39.000 -0.178 0.000 1.177 86 F HN 0.663 nan 8.300 nan 0.000 0.487 87 Y N -0.568 119.726 120.300 -0.009 0.000 2.670 87 Y HA 0.750 5.300 4.550 0.000 0.000 0.334 87 Y C -1.460 174.343 175.900 -0.163 0.000 1.185 87 Y CA -2.105 55.891 58.100 -0.172 0.000 1.053 87 Y CB 0.656 38.773 38.460 -0.572 0.000 1.298 87 Y HN 0.494 nan 8.280 nan 0.000 0.459 88 V N 0.281 120.212 119.914 0.027 0.000 2.815 88 V HA 0.940 5.061 4.120 0.000 0.000 0.314 88 V C -1.071 175.084 176.094 0.102 0.000 1.064 88 V CA -1.172 61.090 62.300 -0.063 0.000 0.952 88 V CB 1.544 33.267 31.823 -0.166 0.000 1.020 88 V HN 1.212 nan 8.190 nan 0.000 0.439 89 F N 0.248 120.105 119.950 -0.155 0.000 2.665 89 F HA 0.813 5.340 4.527 0.000 0.000 0.308 89 F C -1.372 174.339 175.800 -0.148 0.000 1.112 89 F CA -1.654 56.276 58.000 -0.118 0.000 0.972 89 F CB 0.807 39.858 39.000 0.085 0.000 1.295 89 F HN 0.474 nan 8.300 nan 0.000 0.440 90 F N 1.954 121.997 119.950 0.154 0.000 2.471 90 F HA 0.503 5.030 4.527 0.000 0.000 0.353 90 F C 1.577 177.428 175.800 0.085 0.000 1.113 90 F CA 0.273 58.301 58.000 0.047 0.000 1.262 90 F CB 1.065 40.114 39.000 0.083 0.000 1.146 90 F HN 0.863 nan 8.300 nan 0.000 0.578 91 A N 2.144 125.074 122.820 0.183 0.000 2.076 91 A HA -0.182 4.138 4.320 0.000 0.000 0.220 91 A C 1.970 179.676 177.584 0.203 0.000 1.160 91 A CA 1.631 53.752 52.037 0.140 0.000 0.653 91 A CB -0.924 18.113 19.000 0.061 0.000 0.801 91 A HN 0.865 nan 8.150 nan 0.000 0.455 92 E N -0.077 120.245 120.200 0.205 0.000 2.358 92 E HA -0.094 4.257 4.350 0.000 0.000 0.195 92 E C -0.644 176.070 176.600 0.189 0.000 1.010 92 E CA 0.361 56.854 56.400 0.155 0.000 0.856 92 E CB -0.432 29.321 29.700 0.089 0.000 0.795 92 E HN 0.335 nan 8.360 nan 0.000 0.504 93 D N 2.331 122.906 120.400 0.291 0.000 2.422 93 D HA -0.007 4.633 4.640 0.000 0.000 0.263 93 D C -0.643 175.771 176.300 0.190 0.000 1.334 93 D CA 0.209 54.373 54.000 0.275 0.000 1.105 93 D CB 0.995 42.032 40.800 0.394 0.000 1.107 93 D HN -0.014 nan 8.370 nan 0.000 0.522 94 V N 2.942 122.933 119.914 0.128 0.000 2.149 94 V HA 0.414 4.534 4.120 0.000 0.000 0.245 94 V C 0.789 176.917 176.094 0.057 0.000 1.349 94 V CA 0.033 62.385 62.300 0.087 0.000 1.289 94 V CB -0.183 31.682 31.823 0.070 0.000 1.401 94 V HN 0.438 nan 8.190 nan 0.000 0.501 95 G N 2.592 111.416 108.800 0.039 0.000 2.971 95 G HA2 0.324 4.284 3.960 0.000 0.000 0.235 95 G HA3 0.324 4.284 3.960 0.000 0.000 0.235 95 G C 0.656 175.553 174.900 -0.005 0.000 1.351 95 G CA 0.354 45.461 45.100 0.011 0.000 1.039 95 G HN 0.421 nan 8.290 nan 0.000 0.563 96 S N -0.419 115.271 115.700 -0.017 0.000 2.562 96 S HA -0.051 4.420 4.470 0.000 0.000 0.221 96 S C 1.209 175.795 174.600 -0.024 0.000 0.975 96 S CA -0.019 58.171 58.200 -0.016 0.000 0.918 96 S CB -0.679 62.511 63.200 -0.017 0.000 0.772 96 S HN 0.526 nan 8.310 nan 0.000 0.531 97 N N 2.866 121.534 118.700 -0.054 0.000 2.391 97 N HA -0.140 4.600 4.740 0.000 0.000 0.316 97 N C -0.481 175.010 175.510 -0.032 0.000 1.189 97 N CA 0.709 53.702 53.050 -0.095 0.000 0.861 97 N CB -0.127 38.194 38.487 -0.278 0.000 1.098 97 N HN 0.365 nan 8.380 nan 0.000 0.558 98 K N 1.749 122.159 120.400 0.017 0.000 2.120 98 K HA 0.596 4.916 4.320 0.000 0.000 0.245 98 K C 0.931 177.593 176.600 0.104 0.000 1.024 98 K CA 0.019 56.337 56.287 0.052 0.000 0.906 98 K CB 0.373 32.910 32.500 0.061 0.000 1.051 98 K HN 0.708 nan 8.250 nan 0.000 0.491 99 G N -0.922 107.943 108.800 0.108 0.000 2.617 99 G HA2 0.173 4.134 3.960 0.000 0.000 0.686 99 G HA3 0.173 4.134 3.960 0.000 0.000 0.686 99 G C -0.791 174.174 174.900 0.108 0.000 1.214 99 G CA -0.506 44.681 45.100 0.144 0.000 0.796 99 G HN 0.669 nan 8.290 nan 0.000 0.654 100 A N 0.757 123.619 122.820 0.069 0.000 2.386 100 A HA 0.701 5.021 4.320 0.000 0.000 0.248 100 A C 0.739 178.355 177.584 0.054 0.000 1.082 100 A CA -0.059 52.005 52.037 0.046 0.000 0.789 100 A CB 0.262 19.272 19.000 0.016 0.000 1.025 100 A HN 1.154 nan 8.150 nan 0.000 0.490 101 I N 2.633 123.238 120.570 0.058 0.000 2.342 101 I HA 0.116 4.287 4.170 0.000 0.000 0.291 101 I C 0.368 176.487 176.117 0.004 0.000 1.010 101 I CA -0.346 60.980 61.300 0.045 0.000 1.308 101 I CB 1.044 39.081 38.000 0.062 0.000 1.400 101 I HN 0.555 nan 8.210 nan 0.000 0.488 102 I N 4.163 124.717 120.570 -0.026 0.000 3.526 102 I HA 0.331 4.501 4.170 0.000 0.000 0.294 102 I C 1.022 177.096 176.117 -0.072 0.000 1.229 102 I CA 0.416 61.697 61.300 -0.032 0.000 1.408 102 I CB -0.483 37.503 38.000 -0.023 0.000 1.127 102 I HN 0.686 nan 8.210 nan 0.000 0.439 103 G N 1.085 109.827 108.800 -0.096 0.000 2.368 103 G HA2 0.469 4.429 3.960 0.000 0.000 0.293 103 G HA3 0.469 4.429 3.960 0.000 0.000 0.293 103 G C -2.316 172.506 174.900 -0.131 0.000 1.467 103 G CA -0.474 44.564 45.100 -0.104 0.000 0.804 103 G HN -0.081 nan 8.290 nan 0.000 0.535 104 L N 0.712 121.869 121.223 -0.110 0.000 2.409 104 L HA 0.835 5.175 4.340 0.000 0.000 0.272 104 L C -0.536 176.277 176.870 -0.095 0.000 0.980 104 L CA -0.844 53.926 54.840 -0.118 0.000 0.826 104 L CB 1.814 43.820 42.059 -0.087 0.000 1.268 104 L HN 0.537 nan 8.230 nan 0.000 0.407 105 M N 5.085 124.624 119.600 -0.102 0.000 2.318 105 M HA 0.399 4.880 4.480 0.000 0.000 0.347 105 M C 0.055 176.328 176.300 -0.046 0.000 1.175 105 M CA -0.730 54.527 55.300 -0.073 0.000 1.075 105 M CB 1.493 34.045 32.600 -0.080 0.000 1.614 105 M HN 0.510 nan 8.290 nan 0.000 0.456 106 V N 1.574 121.469 119.914 -0.031 0.000 2.763 106 V HA 0.563 4.683 4.120 0.000 0.000 0.306 106 V C 0.923 177.017 176.094 -0.000 0.000 1.059 106 V CA 1.161 63.453 62.300 -0.015 0.000 1.138 106 V CB 0.515 32.331 31.823 -0.013 0.000 0.940 106 V HN 1.164 nan 8.190 nan 0.000 0.489 107 G N 2.518 111.327 108.800 0.015 0.000 2.218 107 G HA2 0.140 4.100 3.960 0.000 0.000 0.216 107 G HA3 0.140 4.100 3.960 0.000 0.000 0.216 107 G C 1.573 176.522 174.900 0.083 0.000 0.994 107 G CA 0.477 45.603 45.100 0.042 0.000 0.637 107 G HN 2.677 nan 8.290 nan 0.000 0.505 108 G N -1.778 107.058 108.800 0.059 0.000 2.144 108 G HA2 0.057 4.018 3.960 0.000 0.000 0.218 108 G HA3 0.057 4.018 3.960 0.000 0.000 0.218 108 G C 0.270 175.223 174.900 0.090 0.000 0.988 108 G CA 0.506 45.660 45.100 0.089 0.000 0.659 108 G HN 1.579 nan 8.290 nan 0.000 0.522 109 V N 1.159 121.067 119.914 -0.009 0.000 2.406 109 V HA 0.614 4.734 4.120 0.000 0.000 0.272 109 V C 0.707 176.631 176.094 -0.284 0.000 1.043 109 V CA -0.106 62.092 62.300 -0.171 0.000 0.915 109 V CB 1.564 33.282 31.823 -0.175 0.000 0.988 109 V HN 0.795 nan 8.190 nan 0.000 0.466 110 V N 7.382 126.980 119.914 -0.527 0.000 2.547 110 V HA 0.606 4.726 4.120 0.000 0.000 0.299 110 V C -0.241 175.463 176.094 -0.649 0.000 1.040 110 V CA -0.466 61.448 62.300 -0.643 0.000 0.913 110 V CB 1.662 33.048 31.823 -0.728 0.000 0.992 110 V HN 0.720 nan 8.190 nan 0.000 0.449 111 I N 6.693 127.029 120.570 -0.389 0.000 2.315 111 I HA 0.633 4.803 4.170 0.000 0.000 0.291 111 I C 0.841 176.799 176.117 -0.266 0.000 1.006 111 I CA 0.047 61.167 61.300 -0.300 0.000 1.265 111 I CB 1.238 39.105 38.000 -0.222 0.000 1.387 111 I HN 0.804 nan 8.210 nan 0.000 0.475 112 G N 3.514 112.038 108.800 -0.460 0.000 2.511 112 G HA2 0.771 4.731 3.960 0.000 0.000 0.318 112 G HA3 0.771 4.731 3.960 0.000 0.000 0.318 112 G C -0.833 173.558 174.900 -0.848 0.000 1.210 112 G CA -0.844 43.873 45.100 -0.638 0.000 0.969 112 G HN 0.756 nan 8.290 nan 0.000 0.484 113 G N -0.653 107.886 108.800 -0.435 0.000 2.662 113 G HA2 0.536 4.496 3.960 0.000 0.000 0.302 113 G HA3 0.536 4.496 3.960 0.000 0.000 0.302 113 G C -1.623 173.254 174.900 -0.039 0.000 1.389 113 G CA -0.425 44.497 45.100 -0.297 0.000 0.998 113 G HN 0.564 nan 8.290 nan 0.000 0.502 114 E N 0.844 121.061 120.200 0.028 0.000 2.224 114 E HA 0.485 4.836 4.350 0.000 0.000 0.265 114 E C -0.500 176.093 176.600 -0.012 0.000 0.878 114 E CA -0.591 55.870 56.400 0.102 0.000 0.759 114 E CB 1.347 31.191 29.700 0.240 0.000 1.164 114 E HN 0.345 nan 8.360 nan 0.000 0.414 115 K N 1.974 122.366 120.400 -0.013 0.000 2.123 115 K HA 0.603 4.923 4.320 0.000 0.000 0.259 115 K C 0.223 176.830 176.600 0.012 0.000 0.960 115 K CA -0.796 55.472 56.287 -0.033 0.000 0.872 115 K CB 1.682 34.144 32.500 -0.062 0.000 1.079 115 K HN 0.630 nan 8.250 nan 0.000 0.440 116 G N 0.148 108.943 108.800 -0.008 0.000 2.634 116 G HA2 0.254 4.214 3.960 0.000 0.000 0.255 116 G HA3 0.254 4.214 3.960 0.000 0.000 0.255 116 G C 0.600 175.529 174.900 0.047 0.000 1.205 116 G CA -0.247 44.861 45.100 0.013 0.000 0.884 116 G HN 0.675 nan 8.290 nan 0.000 0.549 117 A N -0.541 122.323 122.820 0.074 0.000 2.208 117 A HA 0.550 4.870 4.320 0.000 0.000 0.209 117 A C 1.422 179.049 177.584 0.073 0.000 1.161 117 A CA 1.349 53.431 52.037 0.073 0.000 0.782 117 A CB -0.789 18.263 19.000 0.087 0.000 0.816 117 A HN 2.531 nan 8.150 nan 0.000 0.477 118 G N -2.415 106.438 108.800 0.087 0.000 2.617 118 G HA2 0.156 4.116 3.960 0.000 0.000 0.686 118 G HA3 0.156 4.116 3.960 0.000 0.000 0.686 118 G C -0.572 174.408 174.900 0.133 0.000 1.214 118 G CA -0.400 44.772 45.100 0.120 0.000 0.796 118 G HN 0.567 nan 8.290 nan 0.000 0.654 119 T N 0.999 115.665 114.554 0.187 0.000 2.809 119 T HA 0.712 5.062 4.350 0.000 0.000 0.284 119 T C 0.491 175.311 174.700 0.199 0.000 0.992 119 T CA 0.505 62.707 62.100 0.170 0.000 0.957 119 T CB 1.607 70.570 68.868 0.159 0.000 0.942 119 T HN 1.814 nan 8.240 nan 0.000 0.439 120 A N 3.860 126.764 122.820 0.139 0.000 2.415 120 A HA 0.600 4.920 4.320 0.000 0.000 0.309 120 A C -0.206 177.455 177.584 0.128 0.000 1.356 120 A CA -0.470 51.647 52.037 0.133 0.000 0.998 120 A CB -0.345 18.708 19.000 0.088 0.000 1.145 120 A HN 0.713 nan 8.150 nan 0.000 0.545 121 L N 3.310 124.642 121.223 0.183 0.000 2.282 121 L HA 0.639 4.979 4.340 0.000 0.000 0.288 121 L C -0.221 176.721 176.870 0.121 0.000 1.033 121 L CA 0.439 55.361 54.840 0.137 0.000 0.807 121 L CB 1.688 43.829 42.059 0.137 0.000 1.209 121 L HN 0.470 nan 8.230 nan 0.000 0.423 122 T N 5.154 119.751 114.554 0.073 0.000 2.786 122 T HA 0.470 4.821 4.350 0.000 0.000 0.283 122 T C -0.730 173.994 174.700 0.040 0.000 0.992 122 T CA -0.376 61.759 62.100 0.059 0.000 0.954 122 T CB 1.392 70.286 68.868 0.044 0.000 0.934 122 T HN 0.558 nan 8.240 nan 0.000 0.440 123 V N 4.093 124.032 119.914 0.042 0.000 2.398 123 V HA 0.625 4.746 4.120 0.000 0.000 0.286 123 V C -0.634 175.472 176.094 0.020 0.000 1.026 123 V CA -0.750 61.564 62.300 0.024 0.000 0.868 123 V CB 1.034 32.868 31.823 0.018 0.000 0.982 123 V HN 0.593 nan 8.190 nan 0.000 0.443 124 K N 4.978 125.385 120.400 0.012 0.000 2.118 124 K HA 0.708 5.028 4.320 0.000 0.000 0.267 124 K C 0.335 176.938 176.600 0.006 0.000 0.991 124 K CA 0.020 56.313 56.287 0.010 0.000 0.916 124 K CB 1.818 34.322 32.500 0.007 0.000 1.041 124 K HN 0.959 nan 8.250 nan 0.000 0.455 125 A N 1.245 124.069 122.820 0.007 0.000 2.310 125 A HA 0.560 4.880 4.320 0.000 0.000 0.260 125 A C 0.184 177.769 177.584 0.001 0.000 1.112 125 A CA 0.080 52.120 52.037 0.004 0.000 0.804 125 A CB 0.138 19.141 19.000 0.006 0.000 1.081 125 A HN 0.779 nan 8.150 nan 0.000 0.499 126 A N 0.000 122.820 122.820 -0.000 0.000 2.254 126 A HA 0.000 4.320 4.320 0.000 0.000 0.244 126 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 126 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486