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 3gix_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFLLPKLTSK KEVDQAIKST AEKVLVLRFG RDEDPVCLQL DDILSKTSSD DATA SEQUENCE LSKMAAIYLV DVDQTAVYTQ YFDISYIPST VFFFNGQHMK VDYGSPDHTK DATA SEQUENCE FVGSFKTKQD FIDLIEVIYR GAMRGKLIVQ SPIDPKNIPK Y 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.469 174.600 -0.218 0.000 1.055 2 S CA 0.000 58.047 58.200 -0.255 0.000 1.107 2 S CB 0.000 63.123 63.200 -0.128 0.000 0.593 3 F N 1.368 121.299 119.950 -0.031 0.000 2.192 3 F HA 0.120 4.649 4.527 0.003 0.000 0.301 3 F C 1.216 176.997 175.800 -0.031 0.000 1.079 3 F CA 1.040 59.024 58.000 -0.027 0.000 1.303 3 F CB -0.134 38.855 39.000 -0.018 0.000 1.024 3 F HN 0.323 nan 8.300 nan 0.000 0.494 4 L N 1.606 122.912 121.223 0.139 0.000 2.314 4 L HA 0.277 4.606 4.340 -0.018 0.000 0.275 4 L C -0.273 176.598 176.870 0.003 0.000 1.068 4 L CA -0.427 54.454 54.840 0.068 0.000 0.894 4 L CB 0.335 42.428 42.059 0.057 0.000 1.275 4 L HN -0.028 nan 8.230 nan 0.000 0.432 5 L N 4.897 126.111 121.223 -0.015 0.000 2.467 5 L HA 0.210 4.539 4.340 -0.018 0.000 0.270 5 L C -1.634 175.187 176.870 -0.082 0.000 1.205 5 L CA -1.615 53.178 54.840 -0.079 0.000 0.828 5 L CB 0.091 42.106 42.059 -0.074 0.000 1.101 5 L HN 0.343 nan 8.230 nan 0.000 0.479 6 P HA 0.108 nan 4.420 nan 0.000 0.271 6 P C -1.253 176.065 177.300 0.031 0.000 1.216 6 P CA -0.161 62.897 63.100 -0.070 0.000 0.776 6 P CB 0.553 32.170 31.700 -0.139 0.000 0.881 7 K N 2.281 122.713 120.400 0.052 0.000 2.130 7 K HA 0.541 4.850 4.320 -0.018 0.000 0.268 7 K C -0.301 176.334 176.600 0.058 0.000 0.983 7 K CA -0.706 55.609 56.287 0.047 0.000 0.893 7 K CB 1.032 33.542 32.500 0.018 0.000 1.066 7 K HN 0.415 nan 8.250 nan 0.000 0.450 8 L N 2.059 123.288 121.223 0.011 0.000 2.333 8 L HA 0.367 4.696 4.340 -0.018 0.000 0.280 8 L C 0.583 177.427 176.870 -0.043 0.000 1.004 8 L CA -0.512 54.302 54.840 -0.043 0.000 0.820 8 L CB 1.855 43.827 42.059 -0.144 0.000 1.247 8 L HN 0.824 nan 8.230 nan 0.000 0.416 9 T N -2.749 111.793 114.554 -0.020 0.000 3.231 9 T HA 0.279 4.618 4.350 -0.018 0.000 0.292 9 T C 0.087 174.797 174.700 0.017 0.000 1.001 9 T CA -0.129 61.972 62.100 0.002 0.000 0.920 9 T CB 0.160 69.033 68.868 0.008 0.000 1.140 9 T HN 0.558 nan 8.240 nan 0.000 0.525 10 S N -0.576 115.133 115.700 0.014 0.000 2.588 10 S HA 0.533 4.992 4.470 -0.018 0.000 0.269 10 S C 0.541 175.179 174.600 0.063 0.000 1.157 10 S CA -0.895 57.328 58.200 0.038 0.000 0.824 10 S CB 2.218 65.431 63.200 0.022 0.000 1.126 10 S HN -0.063 nan 8.310 nan 0.000 0.464 11 K N 1.361 121.826 120.400 0.108 0.000 2.063 11 K HA -0.154 4.155 4.320 -0.018 0.000 0.208 11 K C 1.830 178.511 176.600 0.136 0.000 1.048 11 K CA 2.015 58.419 56.287 0.195 0.000 0.928 11 K CB -0.514 32.059 32.500 0.121 0.000 0.713 11 K HN 0.774 nan 8.250 nan 0.000 0.442 12 K N 0.816 121.248 120.400 0.053 0.000 2.148 12 K HA -0.136 4.173 4.320 -0.018 0.000 0.204 12 K C 1.718 178.305 176.600 -0.022 0.000 1.050 12 K CA 1.453 57.751 56.287 0.018 0.000 0.942 12 K CB 0.037 32.539 32.500 0.004 0.000 0.724 12 K HN 0.213 nan 8.250 nan 0.000 0.446 13 E N 0.141 120.319 120.200 -0.037 0.000 2.106 13 E HA -0.135 4.204 4.350 -0.018 0.000 0.192 13 E C 1.952 178.442 176.600 -0.183 0.000 0.984 13 E CA 1.190 57.537 56.400 -0.089 0.000 0.806 13 E CB 0.148 29.803 29.700 -0.074 0.000 0.750 13 E HN 0.110 nan 8.360 nan 0.000 0.458 14 V N 1.875 121.674 119.914 -0.193 0.000 2.358 14 V HA -0.229 3.880 4.120 -0.018 0.000 0.246 14 V C 1.660 177.541 176.094 -0.354 0.000 1.047 14 V CA 1.789 63.858 62.300 -0.385 0.000 1.035 14 V CB -0.424 31.059 31.823 -0.568 0.000 0.658 14 V HN 0.191 nan 8.190 nan 0.000 0.452 15 D N -0.234 120.090 120.400 -0.126 0.000 2.116 15 D HA -0.237 4.392 4.640 -0.018 0.000 0.193 15 D C 2.186 178.411 176.300 -0.125 0.000 0.998 15 D CA 1.730 55.700 54.000 -0.051 0.000 0.836 15 D CB -0.232 40.585 40.800 0.029 0.000 0.951 15 D HN 0.452 nan 8.370 nan 0.000 0.449 16 Q N 0.672 120.395 119.800 -0.127 0.000 2.084 16 Q HA -0.031 4.298 4.340 -0.018 0.000 0.202 16 Q C 1.889 177.779 176.000 -0.184 0.000 0.978 16 Q CA 1.875 57.603 55.803 -0.125 0.000 0.844 16 Q CB -0.428 28.253 28.738 -0.095 0.000 0.898 16 Q HN 0.200 nan 8.270 nan 0.000 0.426 17 A N 0.095 122.730 122.820 -0.309 0.000 1.933 17 A HA -0.121 4.188 4.320 -0.018 0.000 0.218 17 A C 2.115 179.504 177.584 -0.325 0.000 1.175 17 A CA 1.371 53.152 52.037 -0.427 0.000 0.628 17 A CB -0.700 17.772 19.000 -0.880 0.000 0.814 17 A HN 0.483 nan 8.150 nan 0.000 0.444 18 I N -0.575 119.780 120.570 -0.359 0.000 2.226 18 I HA -0.285 3.874 4.170 -0.018 0.000 0.245 18 I C 2.405 178.422 176.117 -0.168 0.000 1.100 18 I CA 1.664 62.751 61.300 -0.356 0.000 1.374 18 I CB -0.200 37.499 38.000 -0.501 0.000 1.057 18 I HN 0.291 nan 8.210 nan 0.000 0.413 19 K N 0.234 120.559 120.400 -0.125 0.000 2.167 19 K HA -0.072 4.237 4.320 -0.018 0.000 0.203 19 K C 2.105 178.671 176.600 -0.056 0.000 1.052 19 K CA 1.581 57.830 56.287 -0.062 0.000 0.956 19 K CB -0.079 32.394 32.500 -0.046 0.000 0.735 19 K HN 0.352 nan 8.250 nan 0.000 0.451 20 S N -0.199 115.458 115.700 -0.072 0.000 2.524 20 S HA 0.021 4.480 4.470 -0.018 0.000 0.216 20 S C 0.675 175.258 174.600 -0.029 0.000 0.987 20 S CA -0.201 57.973 58.200 -0.043 0.000 0.909 20 S CB 0.122 63.300 63.200 -0.037 0.000 0.781 20 S HN -0.075 nan 8.310 nan 0.000 0.521 21 T N 3.190 117.721 114.554 -0.039 0.000 2.723 21 T HA 0.677 5.016 4.350 -0.018 0.000 0.297 21 T C -0.191 174.463 174.700 -0.078 0.000 0.925 21 T CA -0.144 61.947 62.100 -0.015 0.000 1.030 21 T CB 1.002 69.886 68.868 0.027 0.000 0.905 21 T HN 0.474 nan 8.240 nan 0.000 0.502 22 A N 3.512 126.285 122.820 -0.078 0.000 2.318 22 A HA 0.650 4.959 4.320 -0.018 0.000 0.324 22 A C 0.577 178.065 177.584 -0.161 0.000 1.170 22 A CA -0.701 51.259 52.037 -0.128 0.000 0.810 22 A CB 0.345 19.310 19.000 -0.059 0.000 1.198 22 A HN 0.706 nan 8.150 nan 0.000 0.484 23 E N 0.003 119.999 120.200 -0.339 0.000 2.971 23 E HA -0.179 4.160 4.350 -0.018 0.000 0.278 23 E C -0.417 176.194 176.600 0.018 0.000 1.009 23 E CA 1.711 57.995 56.400 -0.194 0.000 0.862 23 E CB -2.070 27.660 29.700 0.050 0.000 1.436 23 E HN 0.810 nan 8.360 nan 0.000 0.434 24 K N -0.737 119.555 120.400 -0.179 0.000 2.512 24 K HA 0.541 4.850 4.320 -0.018 0.000 0.263 24 K C -0.226 176.506 176.600 0.220 0.000 0.966 24 K CA -0.942 55.479 56.287 0.223 0.000 0.851 24 K CB 2.403 34.986 32.500 0.139 0.000 1.395 24 K HN -0.147 nan 8.250 nan 0.000 0.440 25 V N 2.599 122.819 119.914 0.510 0.000 2.479 25 V HA 0.018 4.127 4.120 -0.018 0.000 0.281 25 V C -0.116 176.195 176.094 0.363 0.000 1.031 25 V CA -0.296 62.303 62.300 0.500 0.000 1.038 25 V CB 0.324 32.401 31.823 0.423 0.000 0.981 25 V HN 0.474 nan 8.190 nan 0.000 0.478 26 L N 7.712 129.157 121.223 0.370 0.000 2.281 26 L HA 0.459 4.788 4.340 -0.018 0.000 0.285 26 L C -0.173 176.933 176.870 0.393 0.000 1.074 26 L CA 0.452 55.491 54.840 0.331 0.000 0.817 26 L CB 1.258 43.463 42.059 0.243 0.000 1.168 26 L HN 0.434 nan 8.230 nan 0.000 0.434 27 V N 7.222 127.341 119.914 0.341 0.000 2.328 27 V HA 0.362 4.471 4.120 -0.018 0.000 0.278 27 V C 0.019 176.197 176.094 0.141 0.000 1.021 27 V CA -0.488 61.968 62.300 0.260 0.000 0.838 27 V CB 1.102 33.152 31.823 0.378 0.000 0.999 27 V HN 0.579 nan 8.190 nan 0.000 0.447 28 L N 5.717 126.958 121.223 0.031 0.000 2.277 28 L HA 0.562 4.891 4.340 -0.018 0.000 0.284 28 L C 0.393 177.199 176.870 -0.106 0.000 1.028 28 L CA -0.439 54.358 54.840 -0.072 0.000 0.835 28 L CB 1.143 43.150 42.059 -0.087 0.000 1.215 28 L HN 0.494 nan 8.230 nan 0.000 0.425 29 R N 3.900 124.327 120.500 -0.122 0.000 2.205 29 R HA 0.282 4.611 4.340 -0.018 0.000 0.342 29 R C -1.274 174.954 176.300 -0.121 0.000 1.058 29 R CA -0.411 55.663 56.100 -0.043 0.000 0.904 29 R CB 0.214 30.507 30.300 -0.011 0.000 1.089 29 R HN 0.239 nan 8.270 nan 0.000 0.471 30 F N 2.910 122.878 119.950 0.031 0.000 2.424 30 F HA 0.503 5.020 4.527 -0.018 0.000 0.356 30 F C 1.293 177.121 175.800 0.047 0.000 1.110 30 F CA 0.638 58.671 58.000 0.054 0.000 1.161 30 F CB 1.689 40.741 39.000 0.086 0.000 1.115 30 F HN 0.697 nan 8.300 nan 0.000 0.507 31 G N 3.307 112.201 108.800 0.157 0.000 2.435 31 G HA2 0.562 4.511 3.960 -0.018 0.000 0.296 31 G HA3 0.562 4.511 3.960 -0.018 0.000 0.296 31 G C -1.639 173.306 174.900 0.075 0.000 1.240 31 G CA -1.160 44.006 45.100 0.110 0.000 0.872 31 G HN 0.392 nan 8.290 nan 0.000 0.480 32 R N 0.061 120.594 120.500 0.055 0.000 2.574 32 R HA 0.335 4.664 4.340 -0.018 0.000 0.288 32 R C -0.503 175.815 176.300 0.030 0.000 1.004 32 R CA -0.824 55.301 56.100 0.041 0.000 0.895 32 R CB 2.334 32.660 30.300 0.043 0.000 1.191 32 R HN 0.492 nan 8.270 nan 0.000 0.444 33 D N 1.405 121.818 120.400 0.022 0.000 2.264 33 D HA -0.123 4.506 4.640 -0.018 0.000 0.208 33 D C 0.579 176.889 176.300 0.016 0.000 0.966 33 D CA 1.401 55.411 54.000 0.016 0.000 0.864 33 D CB 0.458 41.266 40.800 0.013 0.000 0.933 33 D HN 0.464 nan 8.370 nan 0.000 0.499 34 E N 0.401 120.612 120.200 0.017 0.000 2.481 34 E HA 0.040 4.379 4.350 -0.018 0.000 0.198 34 E C -0.399 176.210 176.600 0.016 0.000 1.027 34 E CA -0.180 56.229 56.400 0.015 0.000 0.900 34 E CB 0.166 29.874 29.700 0.013 0.000 0.993 34 E HN 0.189 nan 8.360 nan 0.000 0.482 35 D N -0.189 120.223 120.400 0.021 0.000 2.425 35 D HA 0.013 4.642 4.640 -0.018 0.000 0.247 35 D C -1.653 174.658 176.300 0.017 0.000 1.147 35 D CA -1.568 52.445 54.000 0.022 0.000 0.879 35 D CB 1.339 42.157 40.800 0.030 0.000 1.179 35 D HN -0.174 nan 8.370 nan 0.000 0.456 36 P HA -0.201 nan 4.420 nan 0.000 0.215 36 P C 1.240 178.546 177.300 0.009 0.000 1.157 36 P CA 0.787 63.893 63.100 0.010 0.000 0.874 36 P CB 0.200 31.904 31.700 0.007 0.000 0.790 37 V N -1.252 118.667 119.914 0.008 0.000 2.548 37 V HA -0.217 3.893 4.120 -0.018 0.000 0.249 37 V C 2.482 178.583 176.094 0.013 0.000 1.055 37 V CA 1.613 63.915 62.300 0.004 0.000 1.065 37 V CB -1.407 30.410 31.823 -0.010 0.000 0.681 37 V HN 0.211 nan 8.190 nan 0.000 0.462 38 C N -0.129 119.183 119.300 0.019 0.000 2.425 38 C HA -0.116 4.333 4.460 -0.018 0.000 0.277 38 C C 2.649 177.650 174.990 0.018 0.000 1.280 38 C CA 0.821 59.853 59.018 0.024 0.000 1.744 38 C CB -1.063 26.694 27.740 0.029 0.000 1.989 38 C HN 0.522 nan 8.230 nan 0.000 0.491 39 L N 0.199 121.431 121.223 0.015 0.000 2.046 39 L HA -0.239 4.090 4.340 -0.018 0.000 0.208 39 L C 2.793 179.671 176.870 0.013 0.000 1.077 39 L CA 1.571 56.418 54.840 0.012 0.000 0.747 39 L CB -0.707 41.357 42.059 0.009 0.000 0.896 39 L HN 0.472 nan 8.230 nan 0.000 0.432 40 Q N -0.536 119.274 119.800 0.017 0.000 2.020 40 Q HA -0.251 4.078 4.340 -0.018 0.000 0.202 40 Q C 2.238 178.258 176.000 0.032 0.000 0.982 40 Q CA 1.533 57.350 55.803 0.024 0.000 0.838 40 Q CB -0.306 28.447 28.738 0.026 0.000 0.899 40 Q HN 0.326 nan 8.270 nan 0.000 0.423 41 L N 1.255 122.498 121.223 0.034 0.000 2.056 41 L HA -0.156 4.173 4.340 -0.018 0.000 0.207 41 L C 1.343 178.216 176.870 0.005 0.000 1.078 41 L CA 1.913 56.779 54.840 0.043 0.000 0.749 41 L CB -0.429 41.657 42.059 0.045 0.000 0.901 41 L HN 0.079 nan 8.230 nan 0.000 0.433 42 D N -0.602 119.801 120.400 0.004 0.000 2.219 42 D HA -0.179 4.450 4.640 -0.018 0.000 0.205 42 D C 1.762 178.061 176.300 -0.002 0.000 0.970 42 D CA 1.252 55.249 54.000 -0.006 0.000 0.851 42 D CB -0.081 40.721 40.800 0.003 0.000 0.943 42 D HN 0.492 nan 8.370 nan 0.000 0.488 43 D N 0.091 120.495 120.400 0.006 0.000 2.097 43 D HA -0.076 4.553 4.640 -0.018 0.000 0.195 43 D C 2.104 178.412 176.300 0.013 0.000 0.989 43 D CA 0.668 54.673 54.000 0.010 0.000 0.827 43 D CB -0.015 40.790 40.800 0.009 0.000 0.966 43 D HN 0.118 nan 8.370 nan 0.000 0.456 44 I N 0.058 120.631 120.570 0.005 0.000 2.226 44 I HA -0.245 3.914 4.170 -0.018 0.000 0.245 44 I C 2.298 178.374 176.117 -0.067 0.000 1.100 44 I CA 0.674 61.969 61.300 -0.008 0.000 1.374 44 I CB -0.197 37.806 38.000 0.006 0.000 1.057 44 I HN 0.132 nan 8.210 nan 0.000 0.413 45 L N -0.318 120.815 121.223 -0.150 0.000 2.046 45 L HA -0.237 4.092 4.340 -0.018 0.000 0.208 45 L C 2.757 179.628 176.870 0.002 0.000 1.077 45 L CA 1.506 56.243 54.840 -0.173 0.000 0.747 45 L CB -0.662 41.301 42.059 -0.159 0.000 0.896 45 L HN 0.264 nan 8.230 nan 0.000 0.432 46 S N 0.131 115.850 115.700 0.032 0.000 2.348 46 S HA -0.208 4.251 4.470 -0.018 0.000 0.221 46 S C 1.970 176.685 174.600 0.193 0.000 1.033 46 S CA 1.506 59.774 58.200 0.113 0.000 1.010 46 S CB -0.037 63.232 63.200 0.116 0.000 0.891 46 S HN 0.324 nan 8.310 nan 0.000 0.442 47 K N 0.158 120.647 120.400 0.147 0.000 2.283 47 K HA -0.011 4.299 4.320 -0.018 0.000 0.202 47 K C 1.945 178.635 176.600 0.150 0.000 1.048 47 K CA 1.495 57.881 56.287 0.165 0.000 0.948 47 K CB -0.112 32.441 32.500 0.088 0.000 0.742 47 K HN 0.671 nan 8.250 nan 0.000 0.458 48 T N -2.647 111.988 114.554 0.135 0.000 3.022 48 T HA 0.007 4.346 4.350 -0.018 0.000 0.250 48 T C 1.884 176.651 174.700 0.111 0.000 1.060 48 T CA 0.388 62.570 62.100 0.136 0.000 1.013 48 T CB 0.171 69.177 68.868 0.230 0.000 0.982 48 T HN 0.101 nan 8.240 nan 0.000 0.508 49 S N 2.369 118.128 115.700 0.098 0.000 2.370 49 S HA -0.160 4.299 4.470 -0.018 0.000 0.226 49 S C 2.183 176.766 174.600 -0.028 0.000 1.033 49 S CA 1.464 59.691 58.200 0.044 0.000 1.011 49 S CB -1.068 62.136 63.200 0.006 0.000 0.852 49 S HN 0.483 nan 8.310 nan 0.000 0.457 50 S N 2.279 117.940 115.700 -0.066 0.000 2.355 50 S HA -0.062 4.397 4.470 -0.018 0.000 0.222 50 S C 1.480 176.039 174.600 -0.068 0.000 1.031 50 S CA 1.271 59.404 58.200 -0.112 0.000 0.993 50 S CB -0.532 62.569 63.200 -0.165 0.000 0.859 50 S HN 0.603 nan 8.310 nan 0.000 0.453 51 D N 1.096 121.475 120.400 -0.035 0.000 2.347 51 D HA 0.074 4.703 4.640 -0.018 0.000 0.215 51 D C 1.204 177.465 176.300 -0.066 0.000 0.976 51 D CA 0.463 54.437 54.000 -0.043 0.000 0.884 51 D CB -0.033 40.751 40.800 -0.028 0.000 0.915 51 D HN 0.342 nan 8.370 nan 0.000 0.526 52 L N 1.047 122.235 121.223 -0.059 0.000 2.592 52 L HA 0.004 4.333 4.340 -0.018 0.000 0.227 52 L C 2.235 179.050 176.870 -0.091 0.000 1.127 52 L CA 0.033 54.818 54.840 -0.092 0.000 0.884 52 L CB -0.068 41.947 42.059 -0.073 0.000 1.065 52 L HN -0.046 nan 8.230 nan 0.000 0.457 53 S N -0.473 115.180 115.700 -0.079 0.000 2.469 53 S HA -0.156 4.303 4.470 -0.018 0.000 0.238 53 S C 1.727 176.281 174.600 -0.077 0.000 0.998 53 S CA 0.703 58.860 58.200 -0.072 0.000 0.957 53 S CB -0.164 62.989 63.200 -0.078 0.000 0.764 53 S HN 0.447 nan 8.310 nan 0.000 0.514 54 K N 0.162 120.497 120.400 -0.109 0.000 2.366 54 K HA 0.247 4.556 4.320 -0.018 0.000 0.198 54 K C 1.688 178.171 176.600 -0.197 0.000 1.044 54 K CA 0.852 57.065 56.287 -0.123 0.000 0.973 54 K CB -0.130 32.285 32.500 -0.141 0.000 0.767 54 K HN 0.462 nan 8.250 nan 0.000 0.475 55 M N -0.506 118.939 119.600 -0.259 0.000 2.379 55 M HA 0.190 4.659 4.480 -0.018 0.000 0.265 55 M C -0.037 176.254 176.300 -0.016 0.000 1.095 55 M CA -0.080 54.978 55.300 -0.403 0.000 1.075 55 M CB 1.323 33.556 32.600 -0.612 0.000 1.443 55 M HN -0.030 nan 8.290 nan 0.000 0.519 56 A N 0.547 123.371 122.820 0.007 0.000 2.574 56 A HA 0.854 5.164 4.320 -0.018 0.000 0.297 56 A C -1.586 176.047 177.584 0.082 0.000 1.062 56 A CA -0.663 51.434 52.037 0.100 0.000 0.686 56 A CB 1.193 20.249 19.000 0.093 0.000 1.285 56 A HN 0.181 nan 8.150 nan 0.000 0.403 57 A N 1.628 124.525 122.820 0.128 0.000 2.330 57 A HA 0.751 5.060 4.320 -0.018 0.000 0.313 57 A C -0.758 176.890 177.584 0.107 0.000 1.124 57 A CA -0.321 51.757 52.037 0.068 0.000 0.774 57 A CB 0.351 19.418 19.000 0.111 0.000 1.198 57 A HN 0.746 nan 8.150 nan 0.000 0.465 58 I N 1.949 122.499 120.570 -0.033 0.000 2.412 58 I HA 0.496 4.655 4.170 -0.018 0.000 0.296 58 I C -1.093 174.912 176.117 -0.187 0.000 0.987 58 I CA -0.533 60.779 61.300 0.020 0.000 1.180 58 I CB 1.435 39.472 38.000 0.061 0.000 1.340 58 I HN 0.640 nan 8.210 nan 0.000 0.455 59 Y N 5.070 125.353 120.300 -0.028 0.000 2.512 59 Y HA 0.573 5.113 4.550 -0.017 0.000 0.348 59 Y C -0.547 175.285 175.900 -0.114 0.000 0.990 59 Y CA -0.855 57.199 58.100 -0.077 0.000 1.033 59 Y CB 1.872 40.264 38.460 -0.113 0.000 1.259 59 Y HN 0.263 nan 8.280 nan 0.000 0.461 60 L N 3.730 124.980 121.223 0.045 0.000 2.265 60 L HA 0.604 4.934 4.340 -0.018 0.000 0.289 60 L C -0.925 175.890 176.870 -0.091 0.000 1.033 60 L CA -0.960 53.859 54.840 -0.035 0.000 0.814 60 L CB 0.887 42.934 42.059 -0.019 0.000 1.203 60 L HN 0.296 nan 8.230 nan 0.000 0.423 61 V N 1.784 121.560 119.914 -0.230 0.000 2.394 61 V HA 0.176 4.285 4.120 -0.018 0.000 0.282 61 V C -0.030 175.975 176.094 -0.148 0.000 1.031 61 V CA -0.576 61.532 62.300 -0.321 0.000 0.881 61 V CB 1.803 33.115 31.823 -0.851 0.000 0.982 61 V HN 0.631 nan 8.190 nan 0.000 0.451 62 D N 3.836 124.206 120.400 -0.051 0.000 2.352 62 D HA 0.093 4.722 4.640 -0.018 0.000 0.245 62 D C 1.083 177.433 176.300 0.083 0.000 1.224 62 D CA -0.177 53.835 54.000 0.019 0.000 0.879 62 D CB 1.810 42.621 40.800 0.019 0.000 1.057 62 D HN 0.458 nan 8.370 nan 0.000 0.491 63 V N 1.249 121.243 119.914 0.134 0.000 3.141 63 V HA -0.049 4.060 4.120 -0.018 0.000 0.265 63 V C 0.858 177.020 176.094 0.114 0.000 1.126 63 V CA 1.003 63.415 62.300 0.187 0.000 1.141 63 V CB -0.115 31.829 31.823 0.201 0.000 0.743 63 V HN 0.289 nan 8.190 nan 0.000 0.492 64 D N -0.094 120.353 120.400 0.079 0.000 2.339 64 D HA 0.089 4.719 4.640 -0.018 0.000 0.217 64 D C 1.842 178.173 176.300 0.050 0.000 1.050 64 D CA 0.553 54.587 54.000 0.057 0.000 0.856 64 D CB 0.682 41.508 40.800 0.043 0.000 0.922 64 D HN 0.618 nan 8.370 nan 0.000 0.518 65 Q N -0.757 119.078 119.800 0.058 0.000 2.245 65 Q HA 0.142 4.471 4.340 -0.018 0.000 0.250 65 Q C -0.218 175.819 176.000 0.062 0.000 0.830 65 Q CA 0.441 56.272 55.803 0.048 0.000 0.950 65 Q CB 1.721 30.481 28.738 0.037 0.000 1.124 65 Q HN -0.044 nan 8.270 nan 0.000 0.502 66 T N -0.950 113.659 114.554 0.092 0.000 2.982 66 T HA 0.557 4.896 4.350 -0.018 0.000 0.321 66 T C -0.584 174.217 174.700 0.169 0.000 1.229 66 T CA -0.147 62.024 62.100 0.118 0.000 1.044 66 T CB 1.874 70.817 68.868 0.126 0.000 1.184 66 T HN 0.016 nan 8.240 nan 0.000 0.477 67 A N 1.348 124.256 122.820 0.148 0.000 2.425 67 A HA 0.407 4.716 4.320 -0.018 0.000 0.201 67 A C 1.865 179.503 177.584 0.091 0.000 1.431 67 A CA 0.625 52.735 52.037 0.121 0.000 1.066 67 A CB -0.378 18.661 19.000 0.064 0.000 1.318 67 A HN 0.632 nan 8.150 nan 0.000 0.534 68 V N -0.352 119.601 119.914 0.066 0.000 2.252 68 V HA -0.317 3.792 4.120 -0.018 0.000 0.249 68 V C 2.071 178.104 176.094 -0.101 0.000 1.056 68 V CA 2.781 65.047 62.300 -0.057 0.000 1.022 68 V CB -0.735 31.015 31.823 -0.122 0.000 0.641 68 V HN 0.632 nan 8.190 nan 0.000 0.445 69 Y N 1.370 121.697 120.300 0.046 0.000 2.293 69 Y HA -0.159 4.380 4.550 -0.017 0.000 0.291 69 Y C 2.889 178.769 175.900 -0.034 0.000 1.137 69 Y CA 2.036 60.164 58.100 0.046 0.000 1.202 69 Y CB -0.871 37.802 38.460 0.355 0.000 0.990 69 Y HN 0.580 nan 8.280 nan 0.000 0.537 70 T N -2.027 112.600 114.554 0.122 0.000 2.746 70 T HA -0.294 4.045 4.350 -0.018 0.000 0.267 70 T C 1.882 176.569 174.700 -0.023 0.000 1.039 70 T CA 1.683 63.776 62.100 -0.013 0.000 1.142 70 T CB -0.465 68.441 68.868 0.063 0.000 0.866 70 T HN 0.453 nan 8.240 nan 0.000 0.444 71 Q N -0.777 119.012 119.800 -0.018 0.000 2.079 71 Q HA -0.158 4.171 4.340 -0.018 0.000 0.200 71 Q C 2.199 178.161 176.000 -0.064 0.000 0.974 71 Q CA 1.474 57.252 55.803 -0.043 0.000 0.840 71 Q CB -0.364 28.349 28.738 -0.042 0.000 0.898 71 Q HN 0.742 nan 8.270 nan 0.000 0.430 72 Y N -0.120 120.017 120.300 -0.273 0.000 2.207 72 Y HA -0.195 4.344 4.550 -0.019 0.000 0.287 72 Y C 0.959 176.599 175.900 -0.432 0.000 1.156 72 Y CA 1.632 59.480 58.100 -0.421 0.000 1.182 72 Y CB -0.189 37.867 38.460 -0.674 0.000 0.979 72 Y HN 0.118 nan 8.280 nan 0.000 0.521 73 F N 0.257 120.149 119.950 -0.096 0.000 2.660 73 F HA 0.150 4.667 4.527 -0.017 0.000 0.302 73 F C 0.562 176.257 175.800 -0.176 0.000 1.103 73 F CA 0.279 58.154 58.000 -0.209 0.000 1.340 73 F CB -0.091 38.798 39.000 -0.185 0.000 1.048 73 F HN -0.090 nan 8.300 nan 0.000 0.551 74 D N 1.786 122.169 120.400 -0.028 0.000 2.689 74 D HA -0.229 4.401 4.640 -0.018 0.000 0.237 74 D C -0.192 176.089 176.300 -0.032 0.000 1.148 74 D CA 0.399 54.374 54.000 -0.042 0.000 0.656 74 D CB -1.024 39.746 40.800 -0.049 0.000 1.050 74 D HN 0.265 nan 8.370 nan 0.000 0.426 75 I N 0.734 121.279 120.570 -0.041 0.000 2.352 75 I HA 0.118 4.277 4.170 -0.018 0.000 0.290 75 I C 1.553 177.597 176.117 -0.122 0.000 1.036 75 I CA 0.183 61.448 61.300 -0.059 0.000 1.336 75 I CB 1.237 39.192 38.000 -0.075 0.000 1.407 75 I HN 0.180 nan 8.210 nan 0.000 0.497 76 S N 4.554 120.125 115.700 -0.214 0.000 2.549 76 S HA 0.233 4.692 4.470 -0.018 0.000 0.225 76 S C -0.078 174.046 174.600 -0.793 0.000 1.039 76 S CA -0.171 57.716 58.200 -0.521 0.000 0.942 76 S CB 0.249 62.990 63.200 -0.765 0.000 0.881 76 S HN 0.456 nan 8.310 nan 0.000 0.503 77 Y N 1.888 122.179 120.300 -0.015 0.000 2.477 77 Y HA 0.689 5.227 4.550 -0.020 0.000 0.347 77 Y C -0.303 175.591 175.900 -0.009 0.000 0.981 77 Y CA -1.989 56.099 58.100 -0.020 0.000 1.033 77 Y CB 1.396 39.828 38.460 -0.047 0.000 1.245 77 Y HN 0.206 nan 8.280 nan 0.000 0.455 78 I N 1.263 121.928 120.570 0.159 0.000 2.693 78 I HA 0.793 4.952 4.170 -0.018 0.000 0.303 78 I C -2.694 173.470 176.117 0.079 0.000 1.025 78 I CA -2.633 58.734 61.300 0.113 0.000 1.086 78 I CB 2.113 40.176 38.000 0.107 0.000 1.268 78 I HN 0.278 nan 8.210 nan 0.000 0.440 79 P HA 0.207 nan 4.420 nan 0.000 0.274 79 P C -0.796 176.545 177.300 0.068 0.000 1.231 79 P CA -0.192 62.955 63.100 0.078 0.000 0.790 79 P CB 1.172 32.908 31.700 0.060 0.000 0.951 80 S N 0.450 116.227 115.700 0.129 0.000 2.561 80 S HA 0.483 4.942 4.470 -0.018 0.000 0.303 80 S C -0.503 174.209 174.600 0.187 0.000 1.110 80 S CA -0.401 57.867 58.200 0.112 0.000 1.034 80 S CB 1.242 64.489 63.200 0.078 0.000 1.010 80 S HN 0.393 nan 8.310 nan 0.000 0.482 81 T N 2.814 117.455 114.554 0.146 0.000 2.807 81 T HA 0.630 4.969 4.350 -0.018 0.000 0.279 81 T C -0.207 174.421 174.700 -0.120 0.000 0.993 81 T CA -0.624 61.511 62.100 0.059 0.000 0.970 81 T CB 1.151 70.072 68.868 0.087 0.000 0.950 81 T HN 0.548 nan 8.240 nan 0.000 0.441 82 V N 0.671 120.458 119.914 -0.211 0.000 2.769 82 V HA 0.867 4.976 4.120 -0.018 0.000 0.312 82 V C -1.325 174.574 176.094 -0.325 0.000 1.061 82 V CA -1.217 60.933 62.300 -0.249 0.000 0.931 82 V CB 1.435 33.075 31.823 -0.305 0.000 1.010 82 V HN 0.732 nan 8.190 nan 0.000 0.433 83 F N 2.763 122.844 119.950 0.219 0.000 2.495 83 F HA 0.847 5.362 4.527 -0.020 0.000 0.327 83 F C -0.433 175.460 175.800 0.155 0.000 1.103 83 F CA -0.535 57.605 58.000 0.232 0.000 0.949 83 F CB 1.961 41.051 39.000 0.150 0.000 1.142 83 F HN 0.445 nan 8.300 nan 0.000 0.457 84 F N 1.880 122.045 119.950 0.358 0.000 2.603 84 F HA 0.619 5.134 4.527 -0.019 0.000 0.317 84 F C -1.140 174.868 175.800 0.347 0.000 1.066 84 F CA -1.363 56.824 58.000 0.312 0.000 0.941 84 F CB 2.201 41.357 39.000 0.259 0.000 1.291 84 F HN 0.288 nan 8.300 nan 0.000 0.472 85 F N 2.518 122.660 119.950 0.319 0.000 2.607 85 F HA 0.345 4.860 4.527 -0.019 0.000 0.322 85 F C -0.160 175.756 175.800 0.194 0.000 1.176 85 F CA -0.814 57.312 58.000 0.210 0.000 0.977 85 F CB 0.948 40.008 39.000 0.099 0.000 1.242 85 F HN 0.508 nan 8.300 nan 0.000 0.465 86 N N 4.125 122.699 118.700 -0.209 0.000 2.727 86 N HA -0.200 4.529 4.740 -0.018 0.000 0.249 86 N C 0.866 176.447 175.510 0.119 0.000 1.048 86 N CA 1.644 54.649 53.050 -0.075 0.000 0.714 86 N CB -1.115 37.344 38.487 -0.047 0.000 0.959 86 N HN 1.384 nan 8.380 nan 0.000 0.544 87 G N -1.386 107.539 108.800 0.208 0.000 2.176 87 G HA2 -0.329 3.620 3.960 -0.018 0.000 0.253 87 G HA3 -0.329 3.620 3.960 -0.018 0.000 0.253 87 G C -0.182 175.026 174.900 0.513 0.000 0.979 87 G CA 0.524 45.796 45.100 0.287 0.000 0.641 87 G HN 0.559 nan 8.290 nan 0.000 0.530 88 Q N 0.164 120.262 119.800 0.497 0.000 2.307 88 Q HA 0.534 4.863 4.340 -0.018 0.000 0.262 88 Q C -0.074 176.035 176.000 0.181 0.000 0.961 88 Q CA -0.976 55.043 55.803 0.360 0.000 0.882 88 Q CB 1.448 30.332 28.738 0.243 0.000 1.264 88 Q HN 0.513 nan 8.270 nan 0.000 0.446 89 H N 2.875 121.788 119.070 -0.262 0.000 2.928 89 H HA 0.079 4.624 4.556 -0.019 0.000 0.338 89 H C -0.743 174.463 175.328 -0.203 0.000 1.047 89 H CA 0.674 56.292 56.048 -0.717 0.000 1.435 89 H CB 0.513 29.990 29.762 -0.475 0.000 1.428 89 H HN 0.501 nan 8.280 nan 0.000 0.590 90 M N 4.681 123.879 119.600 -0.669 0.000 2.336 90 M HA 0.300 4.769 4.480 -0.018 0.000 0.342 90 M C -0.136 175.826 176.300 -0.564 0.000 1.128 90 M CA -0.648 54.397 55.300 -0.425 0.000 1.016 90 M CB 1.914 34.428 32.600 -0.143 0.000 1.665 90 M HN 0.560 nan 8.290 nan 0.000 0.445 91 K N 1.497 121.724 120.400 -0.289 0.000 2.098 91 K HA 0.751 5.060 4.320 -0.018 0.000 0.258 91 K C -1.223 175.289 176.600 -0.146 0.000 0.973 91 K CA -0.700 55.518 56.287 -0.115 0.000 0.898 91 K CB 2.133 34.649 32.500 0.027 0.000 1.057 91 K HN 0.416 nan 8.250 nan 0.000 0.447 92 V N 1.756 121.575 119.914 -0.159 0.000 2.623 92 V HA 0.075 4.184 4.120 -0.018 0.000 0.304 92 V C -1.103 174.626 176.094 -0.609 0.000 1.054 92 V CA -0.918 61.124 62.300 -0.430 0.000 0.882 92 V CB 1.813 33.275 31.823 -0.600 0.000 1.002 92 V HN 0.722 nan 8.190 nan 0.000 0.424 93 D N 2.961 122.990 120.400 -0.619 0.000 2.393 93 D HA 0.244 4.873 4.640 -0.018 0.000 0.232 93 D C 0.289 176.383 176.300 -0.344 0.000 1.192 93 D CA 0.020 53.675 54.000 -0.576 0.000 0.882 93 D CB 0.672 41.130 40.800 -0.569 0.000 1.038 93 D HN 0.520 nan 8.370 nan 0.000 0.499 94 Y N 1.878 122.259 120.300 0.136 0.000 2.546 94 Y HA 0.198 4.738 4.550 -0.016 0.000 0.287 94 Y C 2.164 178.142 175.900 0.129 0.000 1.158 94 Y CA 0.334 58.531 58.100 0.162 0.000 1.307 94 Y CB 0.582 39.190 38.460 0.246 0.000 1.036 94 Y HN 0.642 nan 8.280 nan 0.000 0.532 95 G N 0.052 108.984 108.800 0.221 0.000 2.179 95 G HA2 -0.272 3.678 3.960 -0.018 0.000 0.220 95 G HA3 -0.272 3.678 3.960 -0.018 0.000 0.220 95 G C 0.258 175.265 174.900 0.178 0.000 0.990 95 G CA 0.164 45.367 45.100 0.172 0.000 0.646 95 G HN 0.427 nan 8.290 nan 0.000 0.517 96 S N -0.493 115.347 115.700 0.233 0.000 2.718 96 S HA 0.794 5.253 4.470 -0.018 0.000 0.300 96 S C -1.250 173.436 174.600 0.143 0.000 1.117 96 S CA -0.760 57.536 58.200 0.161 0.000 1.002 96 S CB 2.580 65.861 63.200 0.134 0.000 1.092 96 S HN -0.084 nan 8.310 nan 0.000 0.542 97 P HA 0.084 nan 4.420 nan 0.000 0.221 97 P C -0.293 176.868 177.300 -0.232 0.000 1.150 97 P CA 1.015 64.067 63.100 -0.081 0.000 0.800 97 P CB -0.069 31.600 31.700 -0.051 0.000 0.787 98 D N -1.039 119.326 120.400 -0.058 0.000 2.347 98 D HA 0.040 4.669 4.640 -0.018 0.000 0.235 98 D C 0.392 176.793 176.300 0.169 0.000 1.149 98 D CA -0.126 53.863 54.000 -0.018 0.000 0.850 98 D CB 0.094 40.928 40.800 0.057 0.000 1.061 98 D HN 0.272 nan 8.370 nan 0.000 0.487 99 H N 1.267 120.442 119.070 0.175 0.000 2.553 99 H HA 0.076 4.621 4.556 -0.019 0.000 0.265 99 H C 1.313 176.789 175.328 0.248 0.000 0.964 99 H CA 0.116 56.270 56.048 0.176 0.000 1.156 99 H CB 0.822 30.624 29.762 0.067 0.000 1.411 99 H HN 0.286 nan 8.280 nan 0.000 0.558 100 T N 0.623 115.391 114.554 0.358 0.000 2.985 100 T HA -0.038 4.301 4.350 -0.018 0.000 0.266 100 T C 0.612 175.553 174.700 0.401 0.000 1.076 100 T CA 0.821 63.164 62.100 0.406 0.000 1.135 100 T CB 0.108 69.127 68.868 0.251 0.000 0.890 100 T HN 0.459 nan 8.240 nan 0.000 0.480 101 K N -0.143 120.475 120.400 0.364 0.000 2.568 101 K HA 0.430 4.739 4.320 -0.018 0.000 0.273 101 K C -1.744 175.058 176.600 0.337 0.000 0.951 101 K CA -0.970 55.496 56.287 0.299 0.000 0.854 101 K CB 1.129 33.695 32.500 0.111 0.000 1.424 101 K HN -0.005 nan 8.250 nan 0.000 0.427 102 F N 2.193 122.216 119.950 0.122 0.000 2.411 102 F HA 0.401 4.915 4.527 -0.022 0.000 0.350 102 F C -0.911 174.783 175.800 -0.177 0.000 1.114 102 F CA -0.522 57.360 58.000 -0.197 0.000 1.135 102 F CB 1.302 40.220 39.000 -0.137 0.000 1.120 102 F HN 0.241 nan 8.300 nan 0.000 0.495 103 V N 7.146 126.536 119.914 -0.873 0.000 2.370 103 V HA 0.782 4.891 4.120 -0.018 0.000 0.283 103 V C 0.425 176.047 176.094 -0.786 0.000 1.023 103 V CA 0.239 62.201 62.300 -0.563 0.000 0.857 103 V CB 0.345 31.983 31.823 -0.307 0.000 0.985 103 V HN 1.241 nan 8.190 nan 0.000 0.443 104 G N 4.329 112.869 108.800 -0.432 0.000 2.512 104 G HA2 -0.079 3.870 3.960 -0.018 0.000 0.210 104 G HA3 -0.079 3.870 3.960 -0.018 0.000 0.210 104 G C -0.233 174.569 174.900 -0.163 0.000 1.295 104 G CA -0.073 44.846 45.100 -0.301 0.000 0.934 104 G HN 1.035 nan 8.290 nan 0.000 0.554 105 S N -1.057 114.598 115.700 -0.074 0.000 2.593 105 S HA 0.776 5.235 4.470 -0.018 0.000 0.297 105 S C 0.054 174.682 174.600 0.047 0.000 1.112 105 S CA -0.494 57.717 58.200 0.020 0.000 1.043 105 S CB 0.484 63.706 63.200 0.036 0.000 1.054 105 S HN 0.724 nan 8.310 nan 0.000 0.516 106 F N 2.879 122.971 119.950 0.236 0.000 2.518 106 F HA 0.295 4.807 4.527 -0.024 0.000 0.359 106 F C 1.719 177.584 175.800 0.109 0.000 1.118 106 F CA 0.033 58.115 58.000 0.137 0.000 1.287 106 F CB 0.643 39.646 39.000 0.005 0.000 1.132 106 F HN 0.693 nan 8.300 nan 0.000 0.587 107 K N 0.233 120.802 120.400 0.281 0.000 2.103 107 K HA -0.058 4.251 4.320 -0.018 0.000 0.204 107 K C 0.358 177.049 176.600 0.151 0.000 1.052 107 K CA 1.383 57.773 56.287 0.172 0.000 0.945 107 K CB 0.124 32.708 32.500 0.139 0.000 0.722 107 K HN 0.834 nan 8.250 nan 0.000 0.443 108 T N -2.501 112.158 114.554 0.173 0.000 2.883 108 T HA 0.228 4.567 4.350 -0.018 0.000 0.301 108 T C 0.390 175.165 174.700 0.125 0.000 1.158 108 T CA -0.846 61.327 62.100 0.122 0.000 1.007 108 T CB 1.776 70.696 68.868 0.087 0.000 1.186 108 T HN 0.156 nan 8.240 nan 0.000 0.499 109 K N 0.597 121.051 120.400 0.091 0.000 2.147 109 K HA -0.163 4.147 4.320 -0.018 0.000 0.205 109 K C 2.016 178.653 176.600 0.061 0.000 1.049 109 K CA 1.495 57.835 56.287 0.089 0.000 0.936 109 K CB -0.234 32.312 32.500 0.077 0.000 0.722 109 K HN 0.479 nan 8.250 nan 0.000 0.446 110 Q N 1.259 121.082 119.800 0.038 0.000 2.167 110 Q HA -0.136 4.193 4.340 -0.018 0.000 0.202 110 Q C 1.154 177.142 176.000 -0.020 0.000 0.970 110 Q CA 1.872 57.677 55.803 0.003 0.000 0.855 110 Q CB -0.175 28.567 28.738 0.007 0.000 0.911 110 Q HN 0.437 nan 8.270 nan 0.000 0.438 111 D N -0.724 119.687 120.400 0.019 0.000 2.117 111 D HA -0.159 4.470 4.640 -0.018 0.000 0.197 111 D C 1.411 177.623 176.300 -0.146 0.000 0.987 111 D CA 0.942 54.950 54.000 0.012 0.000 0.829 111 D CB -0.333 40.557 40.800 0.151 0.000 0.961 111 D HN 0.297 nan 8.370 nan 0.000 0.460 112 F N 1.269 120.937 119.950 -0.469 0.000 2.146 112 F HA -0.068 4.452 4.527 -0.012 0.000 0.298 112 F C 2.136 177.688 175.800 -0.412 0.000 1.096 112 F CA 0.837 58.352 58.000 -0.807 0.000 1.275 112 F CB -0.388 38.090 39.000 -0.869 0.000 1.008 112 F HN -0.133 nan 8.300 nan 0.000 0.480 113 I N 0.342 120.701 120.570 -0.352 0.000 2.127 113 I HA -0.348 3.811 4.170 -0.018 0.000 0.241 113 I C 2.089 178.012 176.117 -0.323 0.000 1.075 113 I CA 1.790 62.882 61.300 -0.348 0.000 1.334 113 I CB -0.668 37.238 38.000 -0.158 0.000 1.040 113 I HN 0.063 nan 8.210 nan 0.000 0.405 114 D N 0.572 120.838 120.400 -0.222 0.000 2.149 114 D HA -0.175 4.454 4.640 -0.018 0.000 0.198 114 D C 1.978 178.151 176.300 -0.212 0.000 0.990 114 D CA 1.103 55.001 54.000 -0.170 0.000 0.839 114 D CB -0.326 40.414 40.800 -0.100 0.000 0.948 114 D HN 0.184 nan 8.370 nan 0.000 0.460 115 L N 0.702 121.758 121.223 -0.278 0.000 2.017 115 L HA -0.128 4.201 4.340 -0.018 0.000 0.208 115 L C 2.008 178.639 176.870 -0.398 0.000 1.073 115 L CA 1.371 56.030 54.840 -0.301 0.000 0.745 115 L CB -0.473 41.412 42.059 -0.289 0.000 0.894 115 L HN -0.042 nan 8.230 nan 0.000 0.432 116 I N -0.042 120.199 120.570 -0.548 0.000 2.264 116 I HA -0.255 3.904 4.170 -0.018 0.000 0.248 116 I C 2.529 178.500 176.117 -0.244 0.000 1.111 116 I CA 1.545 62.571 61.300 -0.457 0.000 1.382 116 I CB -1.208 36.438 38.000 -0.591 0.000 1.060 116 I HN 0.458 nan 8.210 nan 0.000 0.418 117 E N 1.156 121.221 120.200 -0.225 0.000 2.106 117 E HA -0.135 4.204 4.350 -0.018 0.000 0.192 117 E C 2.182 178.736 176.600 -0.078 0.000 0.984 117 E CA 1.097 57.429 56.400 -0.114 0.000 0.806 117 E CB -0.147 29.485 29.700 -0.113 0.000 0.750 117 E HN 0.230 nan 8.360 nan 0.000 0.458 118 V N 0.699 120.531 119.914 -0.137 0.000 2.358 118 V HA -0.221 3.888 4.120 -0.018 0.000 0.246 118 V C 2.349 178.343 176.094 -0.168 0.000 1.047 118 V CA 1.773 63.989 62.300 -0.140 0.000 1.035 118 V CB -0.419 31.312 31.823 -0.154 0.000 0.658 118 V HN 0.326 nan 8.190 nan 0.000 0.452 119 I N -1.036 119.409 120.570 -0.209 0.000 2.179 119 I HA -0.287 3.872 4.170 -0.018 0.000 0.242 119 I C 2.433 178.434 176.117 -0.194 0.000 1.088 119 I CA 2.098 63.261 61.300 -0.227 0.000 1.357 119 I CB -0.516 37.305 38.000 -0.299 0.000 1.051 119 I HN 0.354 nan 8.210 nan 0.000 0.409 120 Y N 1.797 121.966 120.300 -0.217 0.000 2.114 120 Y HA -0.275 4.264 4.550 -0.017 0.000 0.284 120 Y C 2.850 178.596 175.900 -0.258 0.000 1.143 120 Y CA 1.757 59.738 58.100 -0.197 0.000 1.135 120 Y CB -0.325 38.081 38.460 -0.090 0.000 0.980 120 Y HN -0.060 nan 8.280 nan 0.000 0.499 121 R N -0.118 120.299 120.500 -0.139 0.000 2.081 121 R HA -0.134 4.195 4.340 -0.018 0.000 0.235 121 R C 2.429 178.549 176.300 -0.299 0.000 1.131 121 R CA 1.547 57.522 56.100 -0.208 0.000 0.960 121 R CB -0.927 29.330 30.300 -0.071 0.000 0.856 121 R HN 0.548 nan 8.270 nan 0.000 0.436 122 G N -0.192 108.445 108.800 -0.273 0.000 2.402 122 G HA2 -0.243 3.706 3.960 -0.018 0.000 0.216 122 G HA3 -0.243 3.706 3.960 -0.018 0.000 0.216 122 G C 1.499 176.182 174.900 -0.362 0.000 1.162 122 G CA 0.702 45.643 45.100 -0.265 0.000 0.777 122 G HN 0.476 nan 8.290 nan 0.000 0.539 123 A N 0.571 123.063 122.820 -0.546 0.000 1.933 123 A HA 0.050 4.359 4.320 -0.018 0.000 0.218 123 A C 2.382 179.459 177.584 -0.846 0.000 1.175 123 A CA 1.748 53.306 52.037 -0.798 0.000 0.628 123 A CB -0.318 17.831 19.000 -1.418 0.000 0.814 123 A HN 0.293 nan 8.150 nan 0.000 0.444 124 M N -0.666 118.421 119.600 -0.855 0.000 2.279 124 M HA -0.051 4.418 4.480 -0.018 0.000 0.264 124 M C 1.712 177.841 176.300 -0.285 0.000 1.062 124 M CA 1.218 56.197 55.300 -0.535 0.000 1.099 124 M CB -0.902 31.351 32.600 -0.579 0.000 1.394 124 M HN 0.360 nan 8.290 nan 0.000 0.426 125 R N -0.515 119.825 120.500 -0.268 0.000 2.334 125 R HA 0.188 4.517 4.340 -0.018 0.000 0.220 125 R C 1.100 177.320 176.300 -0.133 0.000 0.917 125 R CA 0.491 56.493 56.100 -0.164 0.000 1.073 125 R CB 0.060 30.272 30.300 -0.147 0.000 1.056 125 R HN 0.568 nan 8.270 nan 0.000 0.506 126 G N 1.411 110.118 108.800 -0.154 0.000 2.175 126 G HA2 -0.311 3.638 3.960 -0.018 0.000 0.244 126 G HA3 -0.311 3.638 3.960 -0.018 0.000 0.244 126 G C -0.130 174.713 174.900 -0.095 0.000 0.982 126 G CA -0.108 44.936 45.100 -0.095 0.000 0.641 126 G HN 0.267 nan 8.290 nan 0.000 0.527 127 K N -0.392 119.925 120.400 -0.139 0.000 2.202 127 K HA 0.681 4.990 4.320 -0.018 0.000 0.264 127 K C 1.217 177.748 176.600 -0.116 0.000 1.010 127 K CA -0.231 55.984 56.287 -0.120 0.000 0.940 127 K CB 0.988 33.404 32.500 -0.140 0.000 0.983 127 K HN 0.126 nan 8.250 nan 0.000 0.475 128 L N 1.231 122.404 121.223 -0.083 0.000 2.749 128 L HA 0.360 4.689 4.340 -0.018 0.000 0.242 128 L C 0.154 176.966 176.870 -0.097 0.000 1.103 128 L CA -0.095 54.704 54.840 -0.069 0.000 0.906 128 L CB 0.526 42.574 42.059 -0.018 0.000 1.228 128 L HN 0.567 nan 8.230 nan 0.000 0.517 129 I N 1.167 121.674 120.570 -0.105 0.000 2.582 129 I HA 0.502 4.661 4.170 -0.018 0.000 0.292 129 I C -0.951 175.069 176.117 -0.162 0.000 1.066 129 I CA -0.788 60.433 61.300 -0.132 0.000 1.053 129 I CB 2.105 40.044 38.000 -0.101 0.000 1.241 129 I HN -0.225 nan 8.210 nan 0.000 0.421 130 V N 3.300 123.091 119.914 -0.204 0.000 3.102 130 V HA 0.545 4.654 4.120 -0.018 0.000 0.312 130 V C -0.851 175.099 176.094 -0.242 0.000 1.135 130 V CA -0.785 61.391 62.300 -0.206 0.000 1.022 130 V CB 1.687 33.383 31.823 -0.211 0.000 1.056 130 V HN 0.868 nan 8.190 nan 0.000 0.436 131 Q N 1.538 121.218 119.800 -0.199 0.000 2.296 131 Q HA 0.405 4.734 4.340 -0.018 0.000 0.257 131 Q C 0.163 176.055 176.000 -0.180 0.000 0.942 131 Q CA -0.143 55.545 55.803 -0.192 0.000 0.939 131 Q CB 1.399 30.058 28.738 -0.132 0.000 1.198 131 Q HN 1.099 nan 8.270 nan 0.000 0.429 132 S N 4.392 119.969 115.700 -0.204 0.000 2.560 132 S HA 0.124 4.583 4.470 -0.018 0.000 0.284 132 S C -1.552 173.025 174.600 -0.038 0.000 1.327 132 S CA -0.992 57.139 58.200 -0.115 0.000 1.055 132 S CB 0.625 63.809 63.200 -0.028 0.000 0.868 132 S HN 0.666 nan 8.310 nan 0.000 0.506 133 P HA 0.238 nan 4.420 nan 0.000 0.261 133 P C -0.016 177.305 177.300 0.036 0.000 1.268 133 P CA 0.070 63.164 63.100 -0.010 0.000 0.833 133 P CB 0.003 31.680 31.700 -0.038 0.000 1.231 134 I N 1.440 122.065 120.570 0.092 0.000 2.529 134 I HA 0.084 4.243 4.170 -0.018 0.000 0.284 134 I C 0.972 177.166 176.117 0.128 0.000 1.082 134 I CA -0.291 61.089 61.300 0.133 0.000 1.406 134 I CB 0.234 38.373 38.000 0.232 0.000 1.405 134 I HN -0.141 nan 8.210 nan 0.000 0.548 135 D N 8.390 128.851 120.400 0.103 0.000 2.458 135 D HA 0.023 4.653 4.640 -0.018 0.000 0.243 135 D C -1.647 174.719 176.300 0.110 0.000 1.146 135 D CA -1.310 52.742 54.000 0.088 0.000 0.877 135 D CB 1.599 42.441 40.800 0.070 0.000 1.176 135 D HN 0.240 nan 8.370 nan 0.000 0.461 136 P HA -0.193 nan 4.420 nan 0.000 0.218 136 P C 1.259 178.612 177.300 0.088 0.000 1.146 136 P CA 1.434 64.598 63.100 0.107 0.000 0.813 136 P CB 0.035 31.786 31.700 0.085 0.000 0.778 137 K N -0.735 119.708 120.400 0.072 0.000 2.360 137 K HA -0.128 4.181 4.320 -0.018 0.000 0.201 137 K C 0.763 177.404 176.600 0.069 0.000 1.046 137 K CA 1.588 57.910 56.287 0.058 0.000 0.945 137 K CB -0.548 31.981 32.500 0.049 0.000 0.750 137 K HN 0.078 nan 8.250 nan 0.000 0.464 138 N N 0.475 119.234 118.700 0.098 0.000 2.236 138 N HA 0.148 4.877 4.740 -0.018 0.000 0.196 138 N C -0.515 175.087 175.510 0.155 0.000 1.114 138 N CA 0.021 53.144 53.050 0.122 0.000 0.859 138 N CB 0.468 39.041 38.487 0.142 0.000 0.982 138 N HN 0.131 nan 8.380 nan 0.000 0.493 139 I N 2.560 123.214 120.570 0.140 0.000 2.312 139 I HA 0.264 4.423 4.170 -0.018 0.000 0.291 139 I C -2.010 174.112 176.117 0.008 0.000 1.031 139 I CA -2.532 58.847 61.300 0.132 0.000 1.293 139 I CB 0.495 38.591 38.000 0.160 0.000 1.403 139 I HN -0.231 nan 8.210 nan 0.000 0.484 140 P HA 0.089 nan 4.420 nan 0.000 0.262 140 P C -0.387 176.819 177.300 -0.157 0.000 1.182 140 P CA 0.104 63.119 63.100 -0.142 0.000 0.761 140 P CB 0.594 32.146 31.700 -0.247 0.000 0.795 141 K N 2.047 122.379 120.400 -0.113 0.000 2.292 141 K HA 0.706 5.016 4.320 -0.018 0.000 0.257 141 K C -0.328 176.193 176.600 -0.132 0.000 0.940 141 K CA -0.334 55.889 56.287 -0.106 0.000 0.811 141 K CB 1.568 34.032 32.500 -0.060 0.000 1.120 141 K HN 0.630 nan 8.250 nan 0.000 0.428 142 Y N 0.000 120.204 120.300 -0.160 0.000 2.660 142 Y HA 0.000 4.539 4.550 -0.018 0.000 0.201 142 Y CA 0.000 57.965 58.100 -0.224 0.000 1.940 142 Y CB 0.000 38.284 38.460 -0.294 0.000 1.050 142 Y HN 0.000 nan 8.280 nan 0.000 0.758