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 3h0g_1_S DATA FIRST_RESID 3 DATA SEQUENCE FFLKELSLTI SLHPSYFGPR MQDYLKAKLL ADVEGTCSGQ YGYIICVLDS DATA SEQUENCE NTIDIDKGRV VPGQGFAEFE VKYRAVLWRP FRGEVVDAIV TTVNKMGFFA DATA SEQUENCE NIGPLNVFVS SHLVPPDMKF DPTANPPNYS GEDQVIEKGS NVRLKIVGTR DATA SEQUENCE TDATEIFAIA TMKEDYLGVL 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.524 175.800 -0.461 0.000 0.967 3 F CA 0.000 57.926 58.000 -0.123 0.000 1.383 3 F CB 0.000 39.046 39.000 0.076 0.000 1.145 4 F N 2.399 122.534 119.950 0.307 0.000 2.603 4 F HA 0.779 5.305 4.527 -0.003 0.000 0.317 4 F C -1.035 174.880 175.800 0.192 0.000 1.066 4 F CA -1.135 56.988 58.000 0.206 0.000 0.941 4 F CB 1.948 41.046 39.000 0.164 0.000 1.291 4 F HN 0.268 nan 8.300 nan 0.000 0.472 5 L N 3.035 124.466 121.223 0.346 0.000 2.345 5 L HA 0.558 4.897 4.340 -0.003 0.000 0.274 5 L C -0.765 176.219 176.870 0.191 0.000 0.999 5 L CA -0.191 54.781 54.840 0.220 0.000 0.849 5 L CB 0.736 42.885 42.059 0.151 0.000 1.220 5 L HN 0.669 nan 8.230 nan 0.000 0.422 6 K N 2.829 123.318 120.400 0.149 0.000 2.409 6 K HA 0.576 4.894 4.320 -0.003 0.000 0.252 6 K C -1.102 175.485 176.600 -0.021 0.000 1.036 6 K CA -0.745 55.586 56.287 0.074 0.000 0.871 6 K CB 1.742 34.295 32.500 0.087 0.000 1.374 6 K HN 0.604 nan 8.250 nan 0.000 0.459 7 E N 1.599 121.750 120.200 -0.081 0.000 2.156 7 E HA 0.359 4.707 4.350 -0.003 0.000 0.279 7 E C -0.864 175.528 176.600 -0.346 0.000 0.965 7 E CA -0.492 55.795 56.400 -0.187 0.000 0.789 7 E CB 1.439 31.070 29.700 -0.114 0.000 1.098 7 E HN 0.294 nan 8.360 nan 0.000 0.397 8 L N 1.209 122.030 121.223 -0.670 0.000 2.283 8 L HA 0.548 4.886 4.340 -0.003 0.000 0.259 8 L C -0.088 176.297 176.870 -0.808 0.000 1.027 8 L CA -0.853 53.494 54.840 -0.822 0.000 0.828 8 L CB 2.081 43.568 42.059 -0.955 0.000 1.380 8 L HN 0.549 nan 8.230 nan 0.000 0.425 9 S N 0.728 116.174 115.700 -0.424 0.000 2.638 9 S HA 0.924 5.392 4.470 -0.003 0.000 0.302 9 S C -1.087 173.567 174.600 0.089 0.000 1.096 9 S CA -0.720 57.402 58.200 -0.130 0.000 0.953 9 S CB 2.495 65.660 63.200 -0.059 0.000 1.107 9 S HN 0.482 nan 8.310 nan 0.000 0.503 10 L N 0.854 122.189 121.223 0.186 0.000 2.700 10 L HA 0.586 4.924 4.340 -0.003 0.000 0.255 10 L C -0.878 176.081 176.870 0.148 0.000 0.933 10 L CA 0.005 54.960 54.840 0.192 0.000 0.920 10 L CB 1.862 44.083 42.059 0.270 0.000 1.472 10 L HN 1.121 nan 8.230 nan 0.000 0.426 11 T N 2.197 116.821 114.554 0.116 0.000 2.824 11 T HA 0.786 5.134 4.350 -0.003 0.000 0.280 11 T C -0.128 174.649 174.700 0.128 0.000 0.995 11 T CA -0.445 61.727 62.100 0.119 0.000 1.009 11 T CB 1.039 69.962 68.868 0.092 0.000 0.955 11 T HN 0.513 nan 8.240 nan 0.000 0.452 12 I N 3.295 123.969 120.570 0.173 0.000 2.378 12 I HA 0.344 4.512 4.170 -0.003 0.000 0.291 12 I C 0.294 176.562 176.117 0.252 0.000 0.992 12 I CA -0.837 60.578 61.300 0.192 0.000 1.154 12 I CB 1.971 40.087 38.000 0.193 0.000 1.315 12 I HN 0.877 nan 8.210 nan 0.000 0.448 13 S N 7.146 122.968 115.700 0.204 0.000 2.474 13 S HA 0.579 5.047 4.470 -0.003 0.000 0.320 13 S C -0.660 174.089 174.600 0.248 0.000 1.067 13 S CA -0.717 57.617 58.200 0.225 0.000 1.127 13 S CB 0.863 64.172 63.200 0.182 0.000 0.971 13 S HN 0.373 nan 8.310 nan 0.000 0.472 14 L N 2.557 124.007 121.223 0.378 0.000 2.448 14 L HA 0.632 4.970 4.340 -0.003 0.000 0.258 14 L C -0.070 177.032 176.870 0.387 0.000 1.104 14 L CA -0.238 54.853 54.840 0.417 0.000 0.800 14 L CB 1.103 43.535 42.059 0.622 0.000 1.241 14 L HN 0.924 nan 8.230 nan 0.000 0.472 15 H N 0.371 119.556 119.070 0.191 0.000 2.690 15 H HA 0.413 4.967 4.556 -0.003 0.000 0.368 15 H C -2.198 173.019 175.328 -0.185 0.000 1.150 15 H CA -1.830 54.201 56.048 -0.027 0.000 1.174 15 H CB 1.951 31.585 29.762 -0.213 0.000 1.684 15 H HN 0.295 nan 8.280 nan 0.000 0.538 16 P HA -0.269 nan 4.420 nan 0.000 0.217 16 P C 1.418 178.085 177.300 -1.056 0.000 1.158 16 P CA 2.820 65.013 63.100 -1.511 0.000 0.887 16 P CB 0.041 31.103 31.700 -1.063 0.000 0.792 17 S N -2.246 113.003 115.700 -0.752 0.000 2.441 17 S HA -0.233 4.235 4.470 -0.003 0.000 0.242 17 S C 1.162 175.426 174.600 -0.560 0.000 1.018 17 S CA 1.369 59.221 58.200 -0.580 0.000 0.988 17 S CB -1.684 61.166 63.200 -0.583 0.000 0.778 17 S HN 0.323 nan 8.310 nan 0.000 0.498 18 Y N -0.109 120.054 120.300 -0.230 0.000 2.736 18 Y HA 0.428 4.976 4.550 -0.003 0.000 0.293 18 Y C 0.777 176.599 175.900 -0.130 0.000 1.062 18 Y CA -1.060 56.839 58.100 -0.335 0.000 1.247 18 Y CB 0.180 38.365 38.460 -0.457 0.000 1.200 18 Y HN 0.101 nan 8.280 nan 0.000 0.552 19 F N 0.329 120.226 119.950 -0.089 0.000 2.149 19 F HA 0.105 4.630 4.527 -0.003 0.000 0.294 19 F C 2.159 177.940 175.800 -0.031 0.000 1.095 19 F CA 0.759 58.737 58.000 -0.038 0.000 1.276 19 F CB -0.984 38.011 39.000 -0.008 0.000 1.023 19 F HN 0.271 nan 8.300 nan 0.000 0.480 20 G N 1.219 110.130 108.800 0.185 0.000 2.505 20 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.542 20 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.542 20 G C -1.918 173.060 174.900 0.130 0.000 1.383 20 G CA 0.472 45.655 45.100 0.138 0.000 0.915 20 G HN 0.258 nan 8.290 nan 0.000 0.515 21 P HA 0.354 nan 4.420 nan 0.000 0.300 21 P C 0.704 178.062 177.300 0.097 0.000 1.397 21 P CA 0.087 63.243 63.100 0.092 0.000 1.127 21 P CB 0.773 32.517 31.700 0.073 0.000 1.572 22 R N -0.351 120.250 120.500 0.168 0.000 2.668 22 R HA 0.355 4.693 4.340 -0.003 0.000 0.435 22 R C 1.483 177.930 176.300 0.244 0.000 1.059 22 R CA -0.130 56.059 56.100 0.148 0.000 1.073 22 R CB -0.192 30.167 30.300 0.098 0.000 1.401 22 R HN 0.054 nan 8.270 nan 0.000 0.590 23 M N 0.567 120.293 119.600 0.210 0.000 2.088 23 M HA -0.350 4.128 4.480 -0.003 0.000 0.256 23 M C 1.517 177.856 176.300 0.065 0.000 1.071 23 M CA 2.050 57.452 55.300 0.170 0.000 1.097 23 M CB -0.006 32.549 32.600 -0.075 0.000 1.315 23 M HN 0.295 nan 8.290 nan 0.000 0.406 24 Q N 0.219 119.998 119.800 -0.036 0.000 2.165 24 Q HA -0.292 4.046 4.340 -0.003 0.000 0.215 24 Q C 1.694 177.656 176.000 -0.063 0.000 1.010 24 Q CA 2.400 58.160 55.803 -0.071 0.000 0.896 24 Q CB -0.484 28.223 28.738 -0.051 0.000 0.956 24 Q HN 0.648 nan 8.270 nan 0.000 0.413 25 D N -0.767 119.591 120.400 -0.070 0.000 2.097 25 D HA -0.142 4.496 4.640 -0.003 0.000 0.195 25 D C 1.765 177.954 176.300 -0.186 0.000 0.989 25 D CA 1.205 55.107 54.000 -0.162 0.000 0.827 25 D CB -0.395 40.246 40.800 -0.265 0.000 0.966 25 D HN 0.317 nan 8.370 nan 0.000 0.456 26 Y N 0.984 121.220 120.300 -0.107 0.000 2.097 26 Y HA -0.145 4.404 4.550 -0.002 0.000 0.282 26 Y C 2.553 178.382 175.900 -0.118 0.000 1.152 26 Y CA 0.787 58.810 58.100 -0.127 0.000 1.136 26 Y CB -0.629 37.761 38.460 -0.116 0.000 0.975 26 Y HN -0.047 nan 8.280 nan 0.000 0.498 27 L N -0.068 121.171 121.223 0.027 0.000 2.043 27 L HA -0.296 4.043 4.340 -0.003 0.000 0.212 27 L C 2.282 179.129 176.870 -0.038 0.000 1.075 27 L CA 1.708 56.523 54.840 -0.041 0.000 0.752 27 L CB -0.561 41.404 42.059 -0.157 0.000 0.891 27 L HN 0.245 nan 8.230 nan 0.000 0.432 28 K N -0.126 120.239 120.400 -0.059 0.000 2.057 28 K HA -0.102 4.216 4.320 -0.003 0.000 0.206 28 K C 2.259 178.810 176.600 -0.081 0.000 1.050 28 K CA 1.270 57.515 56.287 -0.069 0.000 0.935 28 K CB -0.274 32.183 32.500 -0.072 0.000 0.715 28 K HN 0.272 nan 8.250 nan 0.000 0.439 29 A N 2.023 124.790 122.820 -0.089 0.000 1.902 29 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 29 A C 1.891 179.433 177.584 -0.070 0.000 1.181 29 A CA 1.511 53.491 52.037 -0.095 0.000 0.623 29 A CB -0.272 18.650 19.000 -0.131 0.000 0.818 29 A HN 0.186 nan 8.150 nan 0.000 0.443 30 K N -0.913 119.460 120.400 -0.044 0.000 2.097 30 K HA -0.074 4.245 4.320 -0.003 0.000 0.205 30 K C 1.922 178.496 176.600 -0.044 0.000 1.050 30 K CA 1.232 57.504 56.287 -0.025 0.000 0.938 30 K CB -0.349 32.161 32.500 0.017 0.000 0.718 30 K HN 0.393 nan 8.250 nan 0.000 0.442 31 L N 1.660 122.844 121.223 -0.064 0.000 1.994 31 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 31 L C 1.904 178.676 176.870 -0.164 0.000 1.071 31 L CA 1.582 56.350 54.840 -0.120 0.000 0.745 31 L CB -0.467 41.501 42.059 -0.153 0.000 0.892 31 L HN 0.119 nan 8.230 nan 0.000 0.431 32 L N -0.449 120.687 121.223 -0.145 0.000 2.043 32 L HA -0.246 4.092 4.340 -0.003 0.000 0.212 32 L C 2.626 179.437 176.870 -0.099 0.000 1.075 32 L CA 1.370 56.130 54.840 -0.133 0.000 0.752 32 L CB -0.991 41.008 42.059 -0.100 0.000 0.891 32 L HN 0.437 nan 8.230 nan 0.000 0.432 33 A N -0.700 122.073 122.820 -0.077 0.000 1.968 33 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 33 A C 1.841 179.396 177.584 -0.048 0.000 1.169 33 A CA 1.641 53.645 52.037 -0.055 0.000 0.638 33 A CB -0.275 18.698 19.000 -0.045 0.000 0.812 33 A HN 0.341 nan 8.150 nan 0.000 0.446 34 D N -0.930 119.437 120.400 -0.054 0.000 2.240 34 D HA 0.030 4.668 4.640 -0.003 0.000 0.206 34 D C 1.884 178.158 176.300 -0.042 0.000 0.963 34 D CA 1.037 55.014 54.000 -0.038 0.000 0.863 34 D CB 0.173 40.960 40.800 -0.022 0.000 0.973 34 D HN 0.249 nan 8.370 nan 0.000 0.501 35 V N 0.672 120.539 119.914 -0.079 0.000 2.672 35 V HA 0.016 4.135 4.120 -0.003 0.000 0.242 35 V C 0.649 176.716 176.094 -0.045 0.000 1.059 35 V CA 0.306 62.566 62.300 -0.067 0.000 1.081 35 V CB -0.066 31.666 31.823 -0.152 0.000 0.752 35 V HN 0.048 nan 8.190 nan 0.000 0.472 36 E N 0.682 120.844 120.200 -0.063 0.000 2.417 36 E HA 0.328 4.676 4.350 -0.003 0.000 0.261 36 E C 1.201 177.792 176.600 -0.014 0.000 1.000 36 E CA 0.857 57.241 56.400 -0.027 0.000 0.919 36 E CB 0.365 30.043 29.700 -0.036 0.000 0.955 36 E HN 0.473 nan 8.360 nan 0.000 0.455 37 G N 2.888 111.693 108.800 0.007 0.000 2.213 37 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.236 37 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.236 37 G C 0.579 175.442 174.900 -0.062 0.000 0.991 37 G CA 0.274 45.371 45.100 -0.006 0.000 0.629 37 G HN 0.668 nan 8.290 nan 0.000 0.517 38 T N -1.613 112.906 114.554 -0.058 0.000 2.788 38 T HA 0.591 4.939 4.350 -0.003 0.000 0.287 38 T C 0.249 174.847 174.700 -0.170 0.000 1.007 38 T CA 0.214 62.257 62.100 -0.095 0.000 1.005 38 T CB 2.142 70.987 68.868 -0.039 0.000 1.012 38 T HN 0.928 nan 8.240 nan 0.000 0.530 39 C N 1.315 120.486 119.300 -0.215 0.000 2.985 39 C HA 0.871 5.329 4.460 -0.003 0.000 0.314 39 C C -0.092 174.838 174.990 -0.100 0.000 1.215 39 C CA -0.760 58.093 59.018 -0.273 0.000 1.414 39 C CB 1.607 28.876 27.740 -0.786 0.000 1.842 39 C HN 1.271 nan 8.230 nan 0.000 0.477 40 S N 0.300 115.998 115.700 -0.004 0.000 2.618 40 S HA 0.726 5.194 4.470 -0.003 0.000 0.277 40 S C 0.479 175.097 174.600 0.031 0.000 1.138 40 S CA 0.163 58.387 58.200 0.039 0.000 0.844 40 S CB 1.472 64.744 63.200 0.120 0.000 1.127 40 S HN 1.173 nan 8.310 nan 0.000 0.474 41 G N 0.103 108.908 108.800 0.009 0.000 2.430 41 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.216 41 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.216 41 G C 1.048 175.914 174.900 -0.057 0.000 1.146 41 G CA 0.412 45.497 45.100 -0.024 0.000 0.793 41 G HN 0.736 nan 8.290 nan 0.000 0.537 42 Q N -0.907 118.858 119.800 -0.059 0.000 2.046 42 Q HA -0.058 4.281 4.340 -0.003 0.000 0.200 42 Q C 1.827 177.624 176.000 -0.339 0.000 0.975 42 Q CA 1.369 57.045 55.803 -0.211 0.000 0.836 42 Q CB -0.106 28.489 28.738 -0.238 0.000 0.896 42 Q HN 0.675 nan 8.270 nan 0.000 0.428 43 Y N -1.394 118.915 120.300 0.017 0.000 2.444 43 Y HA 0.285 4.833 4.550 -0.003 0.000 0.252 43 Y C 1.158 177.093 175.900 0.058 0.000 1.091 43 Y CA 0.269 58.390 58.100 0.036 0.000 1.276 43 Y CB 1.107 39.596 38.460 0.048 0.000 1.170 43 Y HN 0.228 nan 8.280 nan 0.000 0.517 44 G N 0.193 109.099 108.800 0.176 0.000 2.527 44 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.227 44 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.227 44 G C -0.812 174.266 174.900 0.297 0.000 1.291 44 G CA -0.758 44.464 45.100 0.203 0.000 0.904 44 G HN 0.161 nan 8.290 nan 0.000 0.577 45 Y N 0.226 120.623 120.300 0.162 0.000 2.436 45 Y HA 0.436 4.984 4.550 -0.003 0.000 0.336 45 Y C 1.483 177.505 175.900 0.203 0.000 1.049 45 Y CA -0.293 57.916 58.100 0.180 0.000 1.294 45 Y CB 0.620 39.214 38.460 0.223 0.000 1.179 45 Y HN 0.350 nan 8.280 nan 0.000 0.520 46 I N 6.320 127.024 120.570 0.223 0.000 2.280 46 I HA -0.080 4.088 4.170 -0.003 0.000 0.287 46 I C 1.205 177.434 176.117 0.187 0.000 1.121 46 I CA 0.135 61.554 61.300 0.199 0.000 1.798 46 I CB -0.473 37.606 38.000 0.131 0.000 1.489 46 I HN 0.820 nan 8.210 nan 0.000 0.805 47 I N 1.701 122.421 120.570 0.251 0.000 2.496 47 I HA -0.391 3.777 4.170 -0.003 0.000 0.220 47 I C 0.801 176.988 176.117 0.117 0.000 0.937 47 I CA 1.648 63.066 61.300 0.197 0.000 1.248 47 I CB -0.353 37.778 38.000 0.219 0.000 0.955 47 I HN 0.463 nan 8.210 nan 0.000 0.374 48 C N -1.447 117.919 119.300 0.110 0.000 3.318 48 C HA 0.555 5.013 4.460 -0.003 0.000 0.322 48 C C -0.402 174.632 174.990 0.073 0.000 1.398 48 C CA -0.856 58.199 59.018 0.061 0.000 1.339 48 C CB 1.730 29.491 27.740 0.036 0.000 1.668 48 C HN 0.083 nan 8.230 nan 0.000 0.462 49 V N 2.057 121.987 119.914 0.026 0.000 2.427 49 V HA 0.324 4.442 4.120 -0.003 0.000 0.286 49 V C 0.140 176.261 176.094 0.044 0.000 1.034 49 V CA -0.252 62.073 62.300 0.042 0.000 0.893 49 V CB 1.506 33.263 31.823 -0.110 0.000 0.982 49 V HN 0.684 nan 8.190 nan 0.000 0.452 50 L N 4.124 125.399 121.223 0.086 0.000 2.544 50 L HA 0.130 4.468 4.340 -0.003 0.000 0.240 50 L C 0.754 177.652 176.870 0.046 0.000 1.421 50 L CA -0.141 54.735 54.840 0.060 0.000 1.206 50 L CB -1.020 41.081 42.059 0.070 0.000 1.463 50 L HN 0.743 nan 8.230 nan 0.000 0.437 51 D N 0.951 121.362 120.400 0.018 0.000 2.419 51 D HA 0.126 4.764 4.640 -0.003 0.000 0.236 51 D C 0.287 176.590 176.300 0.006 0.000 1.165 51 D CA 0.530 54.533 54.000 0.004 0.000 0.882 51 D CB 0.706 41.491 40.800 -0.025 0.000 1.201 51 D HN 0.300 nan 8.370 nan 0.000 0.443 52 S N 2.346 118.048 115.700 0.004 0.000 2.859 52 S HA -0.161 4.307 4.470 -0.003 0.000 0.857 52 S C 0.490 175.098 174.600 0.012 0.000 0.890 52 S CA 0.343 58.544 58.200 0.002 0.000 1.462 52 S CB -1.045 62.153 63.200 -0.003 0.000 1.049 52 S HN 0.893 nan 8.310 nan 0.000 0.232 53 N N 0.350 119.057 118.700 0.011 0.000 1.861 53 N HA -0.238 4.500 4.740 -0.003 0.000 0.216 53 N C 0.796 176.321 175.510 0.024 0.000 0.784 53 N CA 3.118 56.177 53.050 0.015 0.000 4.053 53 N CB -1.876 36.618 38.487 0.013 0.000 0.716 53 N HN 1.559 nan 8.380 nan 0.000 0.274 54 T N -0.457 114.117 114.554 0.032 0.000 3.327 54 T HA 0.613 4.961 4.350 -0.003 0.000 0.241 54 T C 0.329 175.068 174.700 0.066 0.000 0.907 54 T CA -0.257 61.871 62.100 0.046 0.000 0.931 54 T CB -1.038 67.861 68.868 0.052 0.000 1.112 54 T HN 0.322 nan 8.240 nan 0.000 0.589 55 I N 1.345 121.948 120.570 0.054 0.000 2.517 55 I HA 0.365 4.533 4.170 -0.003 0.000 0.280 55 I C -0.984 175.165 176.117 0.054 0.000 1.061 55 I CA -0.828 60.513 61.300 0.068 0.000 1.091 55 I CB 1.573 39.600 38.000 0.044 0.000 1.205 55 I HN 0.095 nan 8.210 nan 0.000 0.459 56 D N 6.564 127.004 120.400 0.066 0.000 2.210 56 D HA 0.489 5.127 4.640 -0.003 0.000 0.249 56 D C -0.354 175.985 176.300 0.065 0.000 1.078 56 D CA -0.013 54.019 54.000 0.054 0.000 0.875 56 D CB 2.017 42.845 40.800 0.046 0.000 1.175 56 D HN 0.226 nan 8.370 nan 0.000 0.440 57 I N 2.956 123.560 120.570 0.056 0.000 2.537 57 I HA 0.201 4.369 4.170 -0.003 0.000 0.276 57 I C 0.073 176.244 176.117 0.090 0.000 1.063 57 I CA -0.556 60.787 61.300 0.070 0.000 1.144 57 I CB 0.995 39.013 38.000 0.031 0.000 1.252 57 I HN 0.119 nan 8.210 nan 0.000 0.480 58 D N 4.335 124.799 120.400 0.107 0.000 2.506 58 D HA 0.502 5.140 4.640 -0.003 0.000 0.272 58 D C 0.447 176.834 176.300 0.145 0.000 1.214 58 D CA 0.005 54.064 54.000 0.099 0.000 1.067 58 D CB 1.001 41.842 40.800 0.068 0.000 1.117 58 D HN 0.151 nan 8.370 nan 0.000 0.578 59 K N -1.858 118.597 120.400 0.091 0.000 1.335 59 K HA -0.016 4.302 4.320 -0.003 0.000 0.798 59 K C -0.108 176.545 176.600 0.089 0.000 2.063 59 K CA 1.115 57.435 56.287 0.054 0.000 1.278 59 K CB -1.326 31.184 32.500 0.016 0.000 2.393 59 K HN 0.644 nan 8.250 nan 0.000 0.323 60 G N -0.308 108.475 108.800 -0.029 0.000 2.658 60 G HA2 0.692 4.650 3.960 -0.003 0.000 0.292 60 G HA3 0.692 4.650 3.960 -0.003 0.000 0.292 60 G C -1.454 173.295 174.900 -0.252 0.000 1.320 60 G CA -0.333 44.606 45.100 -0.269 0.000 0.933 60 G HN 0.606 nan 8.290 nan 0.000 0.476 61 R N 0.874 121.237 120.500 -0.230 0.000 2.310 61 R HA 0.503 4.841 4.340 -0.003 0.000 0.324 61 R C -0.859 175.346 176.300 -0.157 0.000 0.955 61 R CA -0.374 55.636 56.100 -0.151 0.000 0.830 61 R CB 1.364 31.609 30.300 -0.091 0.000 1.154 61 R HN 0.248 nan 8.270 nan 0.000 0.458 62 V N 4.051 123.892 119.914 -0.120 0.000 2.999 62 V HA 0.005 4.123 4.120 -0.003 0.000 0.307 62 V C 0.598 176.654 176.094 -0.063 0.000 1.084 62 V CA -0.186 62.073 62.300 -0.068 0.000 1.155 62 V CB 1.336 33.153 31.823 -0.011 0.000 0.975 62 V HN 0.531 nan 8.190 nan 0.000 0.490 63 V N 6.619 126.493 119.914 -0.066 0.000 2.649 63 V HA 0.150 4.268 4.120 -0.003 0.000 0.292 63 V C -1.197 174.822 176.094 -0.124 0.000 1.055 63 V CA -0.788 61.448 62.300 -0.106 0.000 1.023 63 V CB 1.059 32.783 31.823 -0.164 0.000 0.992 63 V HN 0.834 nan 8.190 nan 0.000 0.480 64 P HA -0.010 nan 4.420 nan 0.000 0.210 64 P C 0.828 178.056 177.300 -0.121 0.000 1.191 64 P CA 1.019 64.065 63.100 -0.090 0.000 0.917 64 P CB 0.097 31.756 31.700 -0.067 0.000 0.778 65 G N -0.891 107.829 108.800 -0.134 0.000 3.964 65 G HA2 0.283 4.241 3.960 -0.003 0.000 0.289 65 G HA3 0.283 4.241 3.960 -0.003 0.000 0.289 65 G C 0.198 174.945 174.900 -0.255 0.000 1.176 65 G CA 0.143 45.154 45.100 -0.149 0.000 1.553 65 G HN 0.131 nan 8.290 nan 0.000 0.588 66 Q N -0.590 118.958 119.800 -0.421 0.000 1.969 66 Q HA 0.187 4.525 4.340 -0.003 0.000 0.177 66 Q C 1.579 176.840 176.000 -1.231 0.000 0.686 66 Q CA 0.930 56.154 55.803 -0.966 0.000 0.788 66 Q CB 0.013 28.058 28.738 -1.155 0.000 1.223 66 Q HN 0.958 nan 8.270 nan 0.000 0.391 67 G N 0.258 108.699 108.800 -0.598 0.000 2.179 67 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.260 67 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.260 67 G C -0.397 174.568 174.900 0.108 0.000 0.977 67 G CA 0.502 45.486 45.100 -0.192 0.000 0.641 67 G HN 0.160 nan 8.290 nan 0.000 0.533 68 F N 0.921 120.911 119.950 0.068 0.000 2.422 68 F HA 0.855 5.380 4.527 -0.003 0.000 0.333 68 F C 0.472 176.320 175.800 0.079 0.000 1.095 68 F CA -2.076 55.995 58.000 0.119 0.000 1.038 68 F CB 1.376 40.464 39.000 0.146 0.000 1.156 68 F HN 0.358 nan 8.300 nan 0.000 0.483 69 A N 1.652 124.634 122.820 0.271 0.000 2.324 69 A HA 0.622 4.940 4.320 -0.003 0.000 0.330 69 A C -0.503 176.970 177.584 -0.186 0.000 1.165 69 A CA -0.733 51.267 52.037 -0.062 0.000 0.813 69 A CB 0.474 19.324 19.000 -0.250 0.000 1.197 69 A HN 0.798 nan 8.150 nan 0.000 0.484 70 E N 1.321 121.352 120.200 -0.281 0.000 2.081 70 E HA 0.363 4.711 4.350 -0.003 0.000 0.281 70 E C -1.662 174.745 176.600 -0.320 0.000 0.986 70 E CA 0.074 56.374 56.400 -0.166 0.000 0.796 70 E CB 0.873 30.542 29.700 -0.053 0.000 1.085 70 E HN 0.500 nan 8.360 nan 0.000 0.398 71 F N 2.454 122.447 119.950 0.072 0.000 2.313 71 F HA 0.183 4.709 4.527 -0.002 0.000 0.369 71 F C 0.768 176.602 175.800 0.056 0.000 1.109 71 F CA -0.711 57.321 58.000 0.054 0.000 1.132 71 F CB 0.711 39.744 39.000 0.054 0.000 1.291 71 F HN 0.276 nan 8.300 nan 0.000 0.496 72 E N 2.173 122.475 120.200 0.170 0.000 2.384 72 E HA 0.355 4.703 4.350 -0.003 0.000 0.266 72 E C -0.783 175.907 176.600 0.149 0.000 1.012 72 E CA -0.150 56.328 56.400 0.131 0.000 0.901 72 E CB 1.350 31.098 29.700 0.080 0.000 0.967 72 E HN 0.259 nan 8.360 nan 0.000 0.435 73 V N 3.718 123.720 119.914 0.146 0.000 2.638 73 V HA 0.245 4.363 4.120 -0.003 0.000 0.306 73 V C -0.464 175.734 176.094 0.173 0.000 1.052 73 V CA -0.892 61.504 62.300 0.161 0.000 0.885 73 V CB 1.899 33.828 31.823 0.175 0.000 0.999 73 V HN 0.562 nan 8.190 nan 0.000 0.424 74 K N 4.583 125.057 120.400 0.123 0.000 2.235 74 K HA 0.701 5.020 4.320 -0.003 0.000 0.266 74 K C -1.358 175.308 176.600 0.110 0.000 0.980 74 K CA -0.564 55.747 56.287 0.039 0.000 0.849 74 K CB 1.778 34.277 32.500 -0.001 0.000 1.098 74 K HN 0.749 nan 8.250 nan 0.000 0.445 75 Y N -1.048 119.248 120.300 -0.008 0.000 2.588 75 Y HA 0.546 5.094 4.550 -0.003 0.000 0.343 75 Y C -0.902 174.994 175.900 -0.006 0.000 1.065 75 Y CA -1.498 56.599 58.100 -0.005 0.000 1.038 75 Y CB 1.141 39.597 38.460 -0.007 0.000 1.297 75 Y HN 0.271 nan 8.280 nan 0.000 0.467 76 R N 1.709 122.318 120.500 0.181 0.000 2.346 76 R HA 0.870 5.209 4.340 -0.003 0.000 0.311 76 R C -1.002 175.432 176.300 0.223 0.000 0.983 76 R CA -0.731 55.436 56.100 0.112 0.000 0.880 76 R CB 1.654 32.004 30.300 0.083 0.000 1.100 76 R HN 0.935 nan 8.270 nan 0.000 0.453 77 A N 2.216 125.147 122.820 0.185 0.000 2.527 77 A HA 0.587 4.905 4.320 -0.003 0.000 0.293 77 A C -1.121 176.577 177.584 0.190 0.000 1.117 77 A CA -0.667 51.503 52.037 0.221 0.000 0.723 77 A CB 1.808 21.003 19.000 0.324 0.000 1.313 77 A HN 0.414 nan 8.150 nan 0.000 0.411 78 V N 1.733 121.764 119.914 0.195 0.000 2.370 78 V HA 0.475 4.593 4.120 -0.003 0.000 0.279 78 V C -0.328 175.948 176.094 0.304 0.000 1.029 78 V CA -0.025 62.414 62.300 0.232 0.000 0.870 78 V CB 0.596 32.524 31.823 0.175 0.000 0.984 78 V HN 0.670 nan 8.190 nan 0.000 0.451 79 L N 3.611 125.062 121.223 0.380 0.000 2.323 79 L HA 0.583 4.921 4.340 -0.003 0.000 0.265 79 L C -1.259 175.920 176.870 0.516 0.000 1.012 79 L CA -0.571 54.521 54.840 0.421 0.000 0.820 79 L CB 2.719 44.995 42.059 0.362 0.000 1.334 79 L HN 0.705 nan 8.230 nan 0.000 0.427 80 W N 3.860 125.296 121.300 0.227 0.000 2.443 80 W HA 0.425 5.084 4.660 -0.002 0.000 0.303 80 W C -0.463 176.019 176.519 -0.061 0.000 0.991 80 W CA -0.689 56.629 57.345 -0.045 0.000 1.522 80 W CB 0.674 30.009 29.460 -0.207 0.000 1.315 80 W HN 0.339 nan 8.180 nan 0.000 0.419 81 R N 5.541 125.861 120.500 -0.300 0.000 2.295 81 R HA 0.659 4.997 4.340 -0.003 0.000 0.324 81 R C -2.775 172.939 176.300 -0.977 0.000 0.968 81 R CA -1.717 54.077 56.100 -0.510 0.000 0.837 81 R CB 1.770 31.939 30.300 -0.218 0.000 1.133 81 R HN 0.101 nan 8.270 nan 0.000 0.450 82 P HA 0.422 nan 4.420 nan 0.000 0.290 82 P C -1.236 175.403 177.300 -1.102 0.000 1.283 82 P CA -0.643 61.852 63.100 -1.009 0.000 0.869 82 P CB 1.001 32.194 31.700 -0.844 0.000 1.100 83 F N -0.616 119.219 119.950 -0.191 0.000 2.591 83 F HA 0.427 4.952 4.527 -0.003 0.000 0.309 83 F C 0.843 176.598 175.800 -0.074 0.000 1.098 83 F CA -1.126 56.808 58.000 -0.109 0.000 0.937 83 F CB 1.725 40.675 39.000 -0.084 0.000 1.250 83 F HN 0.002 nan 8.300 nan 0.000 0.447 84 R N 1.008 121.577 120.500 0.114 0.000 2.504 84 R HA 0.340 4.678 4.340 -0.003 0.000 0.291 84 R C 1.009 177.351 176.300 0.071 0.000 0.974 84 R CA 1.241 57.383 56.100 0.069 0.000 1.077 84 R CB -0.270 30.065 30.300 0.058 0.000 0.926 84 R HN 1.063 nan 8.270 nan 0.000 0.407 85 G N 1.888 110.719 108.800 0.051 0.000 2.218 85 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.216 85 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.216 85 G C -0.110 174.812 174.900 0.038 0.000 0.994 85 G CA -0.389 44.735 45.100 0.041 0.000 0.637 85 G HN 0.593 nan 8.290 nan 0.000 0.505 86 E N 0.362 120.589 120.200 0.045 0.000 2.313 86 E HA 0.483 4.831 4.350 -0.003 0.000 0.276 86 E C -0.121 176.495 176.600 0.026 0.000 1.031 86 E CA -0.432 55.989 56.400 0.035 0.000 0.857 86 E CB 2.179 31.904 29.700 0.041 0.000 1.040 86 E HN 0.108 nan 8.360 nan 0.000 0.408 87 V N 4.030 123.960 119.914 0.026 0.000 2.427 87 V HA 0.324 4.442 4.120 -0.003 0.000 0.286 87 V C -0.068 176.050 176.094 0.040 0.000 1.034 87 V CA -0.482 61.837 62.300 0.032 0.000 0.893 87 V CB 1.445 33.285 31.823 0.028 0.000 0.982 87 V HN 0.387 nan 8.190 nan 0.000 0.452 88 V N 3.009 122.955 119.914 0.053 0.000 3.007 88 V HA 0.493 4.611 4.120 -0.003 0.000 0.311 88 V C -1.070 175.069 176.094 0.075 0.000 1.120 88 V CA -0.956 61.392 62.300 0.080 0.000 0.980 88 V CB 2.628 34.522 31.823 0.120 0.000 1.033 88 V HN 0.776 nan 8.190 nan 0.000 0.429 89 D N 2.109 122.558 120.400 0.082 0.000 2.210 89 D HA 0.726 5.364 4.640 -0.003 0.000 0.249 89 D C -0.036 176.302 176.300 0.064 0.000 1.078 89 D CA 0.255 54.292 54.000 0.060 0.000 0.875 89 D CB 1.930 42.762 40.800 0.053 0.000 1.175 89 D HN 0.855 nan 8.370 nan 0.000 0.440 90 A N 2.201 125.048 122.820 0.044 0.000 2.435 90 A HA 0.754 5.072 4.320 -0.003 0.000 0.296 90 A C -0.689 176.912 177.584 0.029 0.000 1.147 90 A CA -0.691 51.371 52.037 0.041 0.000 0.775 90 A CB 1.115 20.147 19.000 0.053 0.000 1.340 90 A HN 0.540 nan 8.150 nan 0.000 0.427 91 I N 1.483 122.071 120.570 0.029 0.000 2.390 91 I HA 0.231 4.399 4.170 -0.003 0.000 0.283 91 I C -0.518 175.634 176.117 0.058 0.000 1.016 91 I CA -0.746 60.573 61.300 0.032 0.000 1.151 91 I CB 1.608 39.619 38.000 0.018 0.000 1.293 91 I HN 0.331 nan 8.210 nan 0.000 0.458 92 V N 5.591 125.547 119.914 0.070 0.000 2.617 92 V HA -0.080 4.038 4.120 -0.003 0.000 0.304 92 V C 1.164 177.336 176.094 0.130 0.000 1.040 92 V CA 0.860 63.233 62.300 0.121 0.000 1.149 92 V CB 0.954 32.853 31.823 0.128 0.000 0.914 92 V HN 0.890 nan 8.190 nan 0.000 0.487 93 T N 2.586 117.243 114.554 0.171 0.000 3.071 93 T HA 0.133 4.482 4.350 -0.003 0.000 0.239 93 T C 0.681 175.491 174.700 0.185 0.000 0.997 93 T CA 0.911 63.102 62.100 0.152 0.000 1.134 93 T CB 0.332 69.280 68.868 0.134 0.000 0.928 93 T HN 0.894 nan 8.240 nan 0.000 0.453 94 T N -0.549 114.162 114.554 0.262 0.000 2.906 94 T HA 0.733 5.081 4.350 -0.003 0.000 0.295 94 T C -1.368 173.472 174.700 0.234 0.000 1.075 94 T CA -0.701 61.545 62.100 0.243 0.000 1.005 94 T CB 2.009 71.051 68.868 0.291 0.000 1.136 94 T HN -0.082 nan 8.240 nan 0.000 0.498 95 V N 2.888 122.902 119.914 0.166 0.000 2.445 95 V HA 0.528 4.646 4.120 -0.003 0.000 0.283 95 V C -1.046 175.089 176.094 0.068 0.000 1.014 95 V CA -0.783 61.610 62.300 0.154 0.000 0.852 95 V CB 1.107 33.101 31.823 0.286 0.000 1.021 95 V HN 0.902 nan 8.190 nan 0.000 0.435 96 N N 2.547 121.236 118.700 -0.018 0.000 2.292 96 N HA 0.425 5.163 4.740 -0.003 0.000 0.303 96 N C 0.513 176.004 175.510 -0.033 0.000 1.140 96 N CA -0.777 52.239 53.050 -0.056 0.000 0.788 96 N CB 2.271 40.691 38.487 -0.112 0.000 1.361 96 N HN 0.390 nan 8.380 nan 0.000 0.489 97 K N 0.729 121.071 120.400 -0.096 0.000 2.699 97 K HA -0.015 4.303 4.320 -0.003 0.000 0.197 97 K C 0.505 176.981 176.600 -0.206 0.000 1.017 97 K CA 0.688 56.855 56.287 -0.201 0.000 1.006 97 K CB 0.015 32.217 32.500 -0.497 0.000 0.819 97 K HN 0.294 nan 8.250 nan 0.000 0.493 98 M N -1.028 118.469 119.600 -0.173 0.000 2.304 98 M HA 0.181 4.659 4.480 -0.003 0.000 0.281 98 M C 0.722 176.935 176.300 -0.144 0.000 1.014 98 M CA 0.211 55.432 55.300 -0.131 0.000 1.054 98 M CB 0.961 33.498 32.600 -0.106 0.000 1.551 98 M HN 0.251 nan 8.290 nan 0.000 0.548 99 G N -0.348 108.207 108.800 -0.408 0.000 2.373 99 G HA2 0.199 4.157 3.960 -0.003 0.000 0.250 99 G HA3 0.199 4.157 3.960 -0.003 0.000 0.250 99 G C -1.802 172.543 174.900 -0.925 0.000 1.304 99 G CA -0.934 43.734 45.100 -0.719 0.000 0.948 99 G HN 0.009 nan 8.290 nan 0.000 0.474 100 F N 0.350 119.979 119.950 -0.534 0.000 2.496 100 F HA 0.579 5.105 4.527 -0.003 0.000 0.341 100 F C -0.442 175.346 175.800 -0.020 0.000 1.134 100 F CA -0.682 57.178 58.000 -0.234 0.000 0.968 100 F CB 1.772 40.650 39.000 -0.203 0.000 1.205 100 F HN 0.205 nan 8.300 nan 0.000 0.436 101 F N 3.389 123.452 119.950 0.190 0.000 2.652 101 F HA 0.448 4.974 4.527 -0.003 0.000 0.352 101 F C 0.995 176.900 175.800 0.175 0.000 1.259 101 F CA -1.035 57.102 58.000 0.228 0.000 1.249 101 F CB -0.918 38.212 39.000 0.218 0.000 1.628 101 F HN 0.535 nan 8.300 nan 0.000 0.654 102 A N 2.303 125.324 122.820 0.336 0.000 2.311 102 A HA 0.467 4.785 4.320 -0.003 0.000 0.269 102 A C 0.140 177.805 177.584 0.135 0.000 1.514 102 A CA -0.051 52.102 52.037 0.193 0.000 0.827 102 A CB 0.227 19.306 19.000 0.133 0.000 1.358 102 A HN 0.558 nan 8.150 nan 0.000 0.549 103 N N -1.881 116.866 118.700 0.079 0.000 4.389 103 N HA 0.215 4.953 4.740 -0.003 0.000 0.182 103 N C -1.981 173.514 175.510 -0.025 0.000 1.101 103 N CA -0.145 52.917 53.050 0.021 0.000 1.036 103 N CB 0.466 38.957 38.487 0.007 0.000 1.596 103 N HN 0.447 nan 8.380 nan 0.000 0.880 104 I N 1.681 122.207 120.570 -0.073 0.000 2.354 104 I HA 0.485 4.653 4.170 -0.003 0.000 0.286 104 I C 1.404 177.226 176.117 -0.492 0.000 1.007 104 I CA -0.045 61.168 61.300 -0.146 0.000 1.167 104 I CB 1.148 39.174 38.000 0.043 0.000 1.320 104 I HN 0.736 nan 8.210 nan 0.000 0.458 105 G N 7.693 116.260 108.800 -0.388 0.000 2.815 105 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.326 105 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.326 105 G C -1.347 173.287 174.900 -0.442 0.000 1.191 105 G CA 0.559 45.369 45.100 -0.482 0.000 0.965 105 G HN 0.541 nan 8.290 nan 0.000 0.564 106 P HA 0.461 nan 4.420 nan 0.000 0.298 106 P C 0.113 177.124 177.300 -0.481 0.000 1.310 106 P CA 0.001 62.856 63.100 -0.408 0.000 0.991 106 P CB 0.605 32.143 31.700 -0.270 0.000 1.512 107 L N 1.186 121.998 121.223 -0.686 0.000 2.334 107 L HA 0.518 4.856 4.340 -0.003 0.000 0.277 107 L C -0.421 176.380 176.870 -0.115 0.000 1.075 107 L CA -0.386 54.245 54.840 -0.350 0.000 0.804 107 L CB 0.645 42.773 42.059 0.115 0.000 1.174 107 L HN -0.259 nan 8.230 nan 0.000 0.438 108 N N 3.214 121.920 118.700 0.010 0.000 2.425 108 N HA 0.418 5.156 4.740 -0.003 0.000 0.268 108 N C -1.248 174.380 175.510 0.197 0.000 0.991 108 N CA -0.251 52.861 53.050 0.103 0.000 0.931 108 N CB 1.690 40.261 38.487 0.140 0.000 1.130 108 N HN 0.392 nan 8.380 nan 0.000 0.493 109 V N 3.283 123.309 119.914 0.187 0.000 2.398 109 V HA 0.413 4.531 4.120 -0.003 0.000 0.286 109 V C -0.487 175.810 176.094 0.339 0.000 1.026 109 V CA -0.876 61.566 62.300 0.237 0.000 0.868 109 V CB 0.970 32.896 31.823 0.172 0.000 0.982 109 V HN 0.463 nan 8.190 nan 0.000 0.443 110 F N 5.109 125.195 119.950 0.228 0.000 2.411 110 F HA 0.632 5.157 4.527 -0.003 0.000 0.352 110 F C -0.142 175.769 175.800 0.184 0.000 1.123 110 F CA -0.740 57.439 58.000 0.298 0.000 1.044 110 F CB 1.750 40.956 39.000 0.344 0.000 1.135 110 F HN 0.287 nan 8.300 nan 0.000 0.461 111 V N 7.980 127.587 119.914 -0.512 0.000 2.247 111 V HA 0.272 4.390 4.120 -0.003 0.000 0.262 111 V C -0.174 175.493 176.094 -0.712 0.000 1.096 111 V CA -0.265 61.799 62.300 -0.393 0.000 0.895 111 V CB -0.019 31.750 31.823 -0.091 0.000 1.141 111 V HN 0.929 nan 8.190 nan 0.000 0.478 112 S N 4.224 119.510 115.700 -0.689 0.000 2.573 112 S HA -0.050 4.418 4.470 -0.003 0.000 0.297 112 S C 1.670 176.131 174.600 -0.232 0.000 1.280 112 S CA 0.430 58.377 58.200 -0.421 0.000 1.061 112 S CB 0.972 64.095 63.200 -0.127 0.000 0.812 112 S HN 1.416 nan 8.310 nan 0.000 0.500 113 S N 1.824 117.398 115.700 -0.211 0.000 2.400 113 S HA -0.304 4.164 4.470 -0.003 0.000 0.232 113 S C 1.722 176.348 174.600 0.044 0.000 1.025 113 S CA 1.453 59.564 58.200 -0.148 0.000 0.993 113 S CB -1.310 61.789 63.200 -0.168 0.000 0.808 113 S HN 1.079 nan 8.310 nan 0.000 0.478 114 H N 0.774 119.821 119.070 -0.038 0.000 2.521 114 H HA 0.193 4.748 4.556 -0.003 0.000 0.286 114 H C 1.391 176.719 175.328 -0.000 0.000 1.034 114 H CA 0.851 56.897 56.048 -0.003 0.000 1.278 114 H CB -0.207 29.563 29.762 0.013 0.000 1.386 114 H HN 0.423 nan 8.280 nan 0.000 0.567 115 L N 1.782 123.257 121.223 0.420 0.000 2.741 115 L HA 0.253 4.591 4.340 -0.003 0.000 0.237 115 L C -0.537 176.396 176.870 0.106 0.000 1.178 115 L CA -0.424 54.590 54.840 0.289 0.000 0.973 115 L CB 1.079 43.241 42.059 0.171 0.000 1.255 115 L HN 0.104 nan 8.230 nan 0.000 0.498 116 V N 0.892 120.857 119.914 0.085 0.000 2.513 116 V HA 0.373 4.491 4.120 -0.003 0.000 0.299 116 V C -1.795 174.329 176.094 0.050 0.000 1.035 116 V CA -1.735 60.601 62.300 0.059 0.000 0.889 116 V CB 1.727 33.616 31.823 0.109 0.000 0.988 116 V HN 0.060 nan 8.190 nan 0.000 0.440 117 P HA 0.032 nan 4.420 nan 0.000 0.269 117 P C -2.277 175.050 177.300 0.045 0.000 1.200 117 P CA -0.642 62.472 63.100 0.023 0.000 0.779 117 P CB 0.007 31.713 31.700 0.009 0.000 0.841 118 P HA 0.033 nan 4.420 nan 0.000 0.253 118 P C 0.235 177.561 177.300 0.043 0.000 1.260 118 P CA 0.553 63.679 63.100 0.043 0.000 0.800 118 P CB 0.224 31.938 31.700 0.024 0.000 1.162 119 D N -0.514 119.910 120.400 0.040 0.000 2.354 119 D HA 0.112 4.750 4.640 -0.003 0.000 0.209 119 D C 0.842 177.177 176.300 0.060 0.000 1.015 119 D CA 0.623 54.643 54.000 0.034 0.000 0.867 119 D CB -0.038 40.772 40.800 0.016 0.000 0.933 119 D HN 0.244 nan 8.370 nan 0.000 0.520 120 M N 1.434 121.095 119.600 0.103 0.000 2.852 120 M HA 0.164 4.642 4.480 -0.003 0.000 0.321 120 M C -0.077 176.379 176.300 0.260 0.000 1.337 120 M CA -0.162 55.247 55.300 0.181 0.000 1.406 120 M CB 0.655 33.388 32.600 0.222 0.000 1.152 120 M HN -0.388 nan 8.290 nan 0.000 0.508 121 K N 1.830 122.317 120.400 0.144 0.000 2.319 121 K HA 0.218 4.536 4.320 -0.003 0.000 0.265 121 K C -0.342 176.327 176.600 0.115 0.000 1.000 121 K CA -0.128 56.194 56.287 0.059 0.000 0.943 121 K CB 0.585 33.012 32.500 -0.121 0.000 0.950 121 K HN 0.376 nan 8.250 nan 0.000 0.485 122 F N -0.003 120.002 119.950 0.093 0.000 2.420 122 F HA 0.313 4.838 4.527 -0.003 0.000 0.352 122 F C -0.468 175.172 175.800 -0.267 0.000 1.108 122 F CA -1.026 56.794 58.000 -0.300 0.000 1.162 122 F CB 0.675 39.562 39.000 -0.188 0.000 1.118 122 F HN 0.211 nan 8.300 nan 0.000 0.510 123 D N 6.764 127.028 120.400 -0.226 0.000 2.440 123 D HA 0.263 4.901 4.640 -0.003 0.000 0.239 123 D C -1.959 174.288 176.300 -0.088 0.000 1.084 123 D CA -1.668 52.249 54.000 -0.138 0.000 0.843 123 D CB 2.060 42.791 40.800 -0.115 0.000 1.097 123 D HN 0.352 nan 8.370 nan 0.000 0.531 124 P HA -0.016 nan 4.420 nan 0.000 0.252 124 P C 1.157 178.450 177.300 -0.012 0.000 1.211 124 P CA 0.421 63.517 63.100 -0.008 0.000 0.824 124 P CB 0.485 32.211 31.700 0.043 0.000 1.077 125 T N -2.110 112.435 114.554 -0.015 0.000 2.896 125 T HA 0.190 4.538 4.350 -0.003 0.000 0.263 125 T C 1.252 175.942 174.700 -0.017 0.000 1.050 125 T CA 0.327 62.419 62.100 -0.014 0.000 1.140 125 T CB -1.109 67.749 68.868 -0.017 0.000 0.877 125 T HN 0.079 nan 8.240 nan 0.000 0.457 126 A N 2.721 125.526 122.820 -0.025 0.000 2.566 126 A HA 0.185 4.503 4.320 -0.003 0.000 0.245 126 A C 1.321 178.898 177.584 -0.011 0.000 1.056 126 A CA -0.159 51.867 52.037 -0.019 0.000 0.757 126 A CB -0.398 18.588 19.000 -0.024 0.000 0.979 126 A HN 0.443 nan 8.150 nan 0.000 0.508 127 N N 1.269 119.966 118.700 -0.004 0.000 1.762 127 N HA -0.203 4.535 4.740 -0.003 0.000 0.132 127 N C -1.622 173.890 175.510 0.003 0.000 0.550 127 N CA 2.360 55.411 53.050 0.001 0.000 0.810 127 N CB -1.679 36.812 38.487 0.005 0.000 0.777 127 N HN 0.683 nan 8.380 nan 0.000 1.302 128 P HA 0.297 nan 4.420 nan 0.000 0.294 128 P C -2.793 174.510 177.300 0.006 0.000 1.413 128 P CA -1.596 61.511 63.100 0.013 0.000 0.982 128 P CB 1.765 33.480 31.700 0.026 0.000 1.035 129 P HA -0.171 nan 4.420 nan 0.000 0.258 129 P C -0.442 176.832 177.300 -0.043 0.000 1.136 129 P CA 1.008 64.079 63.100 -0.048 0.000 0.761 129 P CB 0.132 31.808 31.700 -0.041 0.000 0.724 130 N N 2.206 120.842 118.700 -0.105 0.000 3.278 130 N HA 0.416 5.154 4.740 -0.003 0.000 0.307 130 N C -1.705 173.696 175.510 -0.181 0.000 1.551 130 N CA -0.879 52.161 53.050 -0.016 0.000 0.794 130 N CB 0.631 39.156 38.487 0.064 0.000 1.770 130 N HN 0.225 nan 8.380 nan 0.000 0.612 131 Y N -0.113 120.318 120.300 0.220 0.000 2.592 131 Y HA 0.421 4.969 4.550 -0.003 0.000 0.354 131 Y C 0.060 176.061 175.900 0.170 0.000 1.063 131 Y CA -0.676 57.578 58.100 0.255 0.000 1.205 131 Y CB 0.717 39.511 38.460 0.556 0.000 1.106 131 Y HN 0.741 nan 8.280 nan 0.000 0.649 132 S N -1.027 114.777 115.700 0.173 0.000 2.686 132 S HA 0.823 5.291 4.470 -0.003 0.000 0.270 132 S C 0.793 175.447 174.600 0.090 0.000 1.194 132 S CA 0.041 58.305 58.200 0.106 0.000 0.990 132 S CB 1.797 65.026 63.200 0.049 0.000 1.029 132 S HN 0.544 nan 8.310 nan 0.000 0.560 133 G N -1.045 107.786 108.800 0.051 0.000 2.560 133 G HA2 0.499 4.457 3.960 -0.003 0.000 0.212 133 G HA3 0.499 4.457 3.960 -0.003 0.000 0.212 133 G C -0.371 174.535 174.900 0.011 0.000 2.038 133 G CA 0.070 45.191 45.100 0.034 0.000 0.728 133 G HN 1.065 nan 8.290 nan 0.000 0.784 134 E N 0.732 120.935 120.200 0.005 0.000 5.688 134 E HA -0.169 4.179 4.350 -0.003 0.000 0.186 134 E C 0.889 177.494 176.600 0.009 0.000 1.158 134 E CA 0.364 56.768 56.400 0.007 0.000 1.304 134 E CB -1.018 28.690 29.700 0.013 0.000 0.990 134 E HN 0.563 nan 8.360 nan 0.000 0.358 135 D N 1.911 122.313 120.400 0.004 0.000 4.269 135 D HA -0.337 4.301 4.640 -0.003 0.000 0.343 135 D C 0.287 176.593 176.300 0.010 0.000 1.351 135 D CA 2.041 56.044 54.000 0.005 0.000 1.052 135 D CB -0.660 40.140 40.800 0.000 0.000 0.912 135 D HN 0.587 nan 8.370 nan 0.000 0.642 136 Q N 0.560 120.364 119.800 0.007 0.000 2.955 136 Q HA 0.098 4.436 4.340 -0.003 0.000 0.361 136 Q C -0.397 175.619 176.000 0.026 0.000 1.060 136 Q CA 0.474 56.283 55.803 0.009 0.000 1.177 136 Q CB 0.318 29.055 28.738 -0.001 0.000 0.991 136 Q HN 0.306 nan 8.270 nan 0.000 0.414 137 V N 5.850 125.782 119.914 0.030 0.000 2.378 137 V HA 0.378 4.496 4.120 -0.003 0.000 0.288 137 V C 0.254 176.384 176.094 0.060 0.000 1.016 137 V CA -0.484 61.847 62.300 0.052 0.000 0.840 137 V CB 1.474 33.323 31.823 0.043 0.000 0.994 137 V HN 0.579 nan 8.190 nan 0.000 0.431 138 I N 4.938 125.567 120.570 0.098 0.000 2.337 138 I HA 0.407 4.576 4.170 -0.003 0.000 0.285 138 I C 0.449 176.685 176.117 0.198 0.000 1.041 138 I CA 0.024 61.380 61.300 0.093 0.000 1.199 138 I CB 1.065 39.052 38.000 -0.022 0.000 1.370 138 I HN 0.664 nan 8.210 nan 0.000 0.470 139 E N 4.055 124.341 120.200 0.143 0.000 2.950 139 E HA 0.262 4.610 4.350 -0.003 0.000 0.234 139 E C 0.405 177.099 176.600 0.156 0.000 0.936 139 E CA -0.812 55.681 56.400 0.156 0.000 1.114 139 E CB 0.814 30.573 29.700 0.097 0.000 1.555 139 E HN 0.300 nan 8.360 nan 0.000 0.488 140 K N 0.074 120.551 120.400 0.129 0.000 2.790 140 K HA 0.153 4.471 4.320 -0.003 0.000 0.229 140 K C -0.721 175.932 176.600 0.088 0.000 1.040 140 K CA 0.220 56.580 56.287 0.121 0.000 1.211 140 K CB -0.594 31.969 32.500 0.106 0.000 1.002 140 K HN 0.481 nan 8.250 nan 0.000 0.479 141 G N 0.637 109.483 108.800 0.078 0.000 4.574 141 G HA2 0.081 4.039 3.960 -0.003 0.000 0.236 141 G HA3 0.081 4.039 3.960 -0.003 0.000 0.236 141 G C -1.129 173.796 174.900 0.042 0.000 1.733 141 G CA -0.461 44.672 45.100 0.054 0.000 0.605 141 G HN 0.179 nan 8.290 nan 0.000 0.352 142 S N -0.026 115.698 115.700 0.039 0.000 2.382 142 S HA 0.265 4.733 4.470 -0.003 0.000 0.228 142 S C -0.666 173.937 174.600 0.005 0.000 0.996 142 S CA -0.985 57.226 58.200 0.019 0.000 1.094 142 S CB 0.333 63.542 63.200 0.015 0.000 1.209 142 S HN 0.185 nan 8.310 nan 0.000 0.420 143 N N 2.359 121.063 118.700 0.008 0.000 2.411 143 N HA 0.168 4.906 4.740 -0.003 0.000 0.265 143 N C -0.044 175.457 175.510 -0.014 0.000 1.266 143 N CA 0.151 53.204 53.050 0.004 0.000 0.889 143 N CB 0.886 39.380 38.487 0.012 0.000 1.069 143 N HN 0.547 nan 8.380 nan 0.000 0.476 144 V N 2.799 122.695 119.914 -0.030 0.000 2.850 144 V HA 0.397 4.515 4.120 -0.003 0.000 0.315 144 V C 0.724 176.803 176.094 -0.025 0.000 1.064 144 V CA -0.865 61.401 62.300 -0.056 0.000 0.979 144 V CB 2.019 33.761 31.823 -0.135 0.000 1.039 144 V HN 0.505 nan 8.190 nan 0.000 0.452 145 R N 1.923 122.410 120.500 -0.022 0.000 2.255 145 R HA 0.676 5.014 4.340 -0.003 0.000 0.326 145 R C -1.586 174.714 176.300 -0.001 0.000 0.986 145 R CA -0.558 55.545 56.100 0.005 0.000 0.847 145 R CB 1.285 31.599 30.300 0.024 0.000 1.111 145 R HN 0.383 nan 8.270 nan 0.000 0.452 146 L N 2.168 123.400 121.223 0.014 0.000 2.327 146 L HA 0.451 4.789 4.340 -0.003 0.000 0.258 146 L C -0.512 176.376 176.870 0.030 0.000 1.024 146 L CA -0.623 54.226 54.840 0.015 0.000 0.825 146 L CB 1.947 44.013 42.059 0.012 0.000 1.386 146 L HN 0.379 nan 8.230 nan 0.000 0.417 147 K N 2.382 122.801 120.400 0.031 0.000 2.478 147 K HA 0.502 4.820 4.320 -0.003 0.000 0.236 147 K C -0.833 175.789 176.600 0.038 0.000 1.021 147 K CA -0.371 55.937 56.287 0.035 0.000 1.010 147 K CB 0.783 33.305 32.500 0.036 0.000 1.331 147 K HN 0.415 nan 8.250 nan 0.000 0.470 148 I N 2.638 123.230 120.570 0.037 0.000 3.214 148 I HA -0.261 3.907 4.170 -0.003 0.000 0.332 148 I C 1.260 177.403 176.117 0.043 0.000 1.225 148 I CA 0.325 61.648 61.300 0.038 0.000 1.453 148 I CB 0.231 38.243 38.000 0.020 0.000 1.321 148 I HN 0.457 nan 8.210 nan 0.000 0.518 149 V N 5.652 125.596 119.914 0.050 0.000 3.085 149 V HA 0.255 4.373 4.120 -0.003 0.000 0.245 149 V C 0.921 177.045 176.094 0.050 0.000 1.114 149 V CA 1.139 63.470 62.300 0.052 0.000 1.108 149 V CB 0.498 32.357 31.823 0.060 0.000 0.798 149 V HN 0.940 nan 8.190 nan 0.000 0.471 150 G N -0.039 108.793 108.800 0.053 0.000 2.759 150 G HA2 0.555 4.513 3.960 -0.003 0.000 0.297 150 G HA3 0.555 4.513 3.960 -0.003 0.000 0.297 150 G C -0.823 174.108 174.900 0.051 0.000 1.434 150 G CA 0.208 45.338 45.100 0.050 0.000 0.980 150 G HN 0.147 nan 8.290 nan 0.000 0.531 151 T N -0.688 113.886 114.554 0.034 0.000 2.908 151 T HA 0.882 5.230 4.350 -0.003 0.000 0.290 151 T C -0.565 174.156 174.700 0.035 0.000 1.034 151 T CA -1.025 61.088 62.100 0.022 0.000 1.010 151 T CB 2.563 71.401 68.868 -0.050 0.000 1.068 151 T HN 0.546 nan 8.240 nan 0.000 0.481 152 R N 0.889 121.425 120.500 0.061 0.000 2.771 152 R HA 0.682 5.020 4.340 -0.003 0.000 0.274 152 R C -0.957 175.391 176.300 0.080 0.000 0.987 152 R CA -0.796 55.350 56.100 0.077 0.000 0.908 152 R CB 1.894 32.261 30.300 0.112 0.000 1.213 152 R HN 1.017 nan 8.270 nan 0.000 0.468 153 T N -1.502 113.093 114.554 0.067 0.000 3.009 153 T HA 0.426 4.774 4.350 -0.003 0.000 0.346 153 T C -0.906 173.844 174.700 0.083 0.000 1.092 153 T CA -0.889 61.246 62.100 0.059 0.000 1.080 153 T CB 0.702 69.577 68.868 0.013 0.000 1.037 153 T HN 0.194 nan 8.240 nan 0.000 0.487 154 D N 2.965 123.449 120.400 0.141 0.000 2.461 154 D HA 0.561 5.200 4.640 -0.003 0.000 0.240 154 D C 0.439 176.809 176.300 0.117 0.000 1.094 154 D CA 0.028 54.100 54.000 0.120 0.000 0.868 154 D CB 1.125 42.001 40.800 0.126 0.000 1.062 154 D HN 1.078 nan 8.370 nan 0.000 0.530 155 A N 3.237 126.099 122.820 0.070 0.000 2.620 155 A HA -0.127 4.191 4.320 -0.003 0.000 0.289 155 A C 1.453 179.062 177.584 0.041 0.000 1.424 155 A CA 1.286 53.356 52.037 0.054 0.000 0.727 155 A CB -2.433 16.604 19.000 0.062 0.000 1.116 155 A HN 1.351 nan 8.150 nan 0.000 0.404 156 T N -3.410 111.158 114.554 0.023 0.000 10.821 156 T HA -0.355 3.993 4.350 -0.003 0.000 0.414 156 T C 0.298 174.979 174.700 -0.032 0.000 1.476 156 T CA 2.693 64.790 62.100 -0.006 0.000 2.451 156 T CB -1.906 66.947 68.868 -0.025 0.000 2.897 156 T HN 1.782 nan 8.240 nan 0.000 1.057 157 E N 1.014 121.213 120.200 -0.003 0.000 2.390 157 E HA 0.656 5.004 4.350 -0.003 0.000 0.261 157 E C 0.105 176.659 176.600 -0.077 0.000 1.076 157 E CA -0.260 56.116 56.400 -0.041 0.000 0.905 157 E CB 0.771 30.532 29.700 0.102 0.000 0.984 157 E HN 0.548 nan 8.360 nan 0.000 0.427 158 I N 2.259 122.663 120.570 -0.276 0.000 2.530 158 I HA 0.412 4.580 4.170 -0.003 0.000 0.297 158 I C -1.064 174.650 176.117 -0.671 0.000 1.011 158 I CA -0.674 60.469 61.300 -0.262 0.000 1.107 158 I CB 1.008 38.934 38.000 -0.124 0.000 1.285 158 I HN 0.391 nan 8.210 nan 0.000 0.436 159 F N 3.916 123.897 119.950 0.051 0.000 2.605 159 F HA 0.686 5.211 4.527 -0.003 0.000 0.320 159 F C -0.075 175.748 175.800 0.038 0.000 1.159 159 F CA -0.439 57.591 58.000 0.051 0.000 0.999 159 F CB 1.831 40.858 39.000 0.045 0.000 1.258 159 F HN 0.424 nan 8.300 nan 0.000 0.464 160 A N 2.795 125.744 122.820 0.215 0.000 2.532 160 A HA 0.963 5.281 4.320 -0.003 0.000 0.290 160 A C -1.482 176.207 177.584 0.175 0.000 1.143 160 A CA -0.748 51.375 52.037 0.143 0.000 0.728 160 A CB 1.459 20.494 19.000 0.058 0.000 1.317 160 A HN 0.611 nan 8.150 nan 0.000 0.414 161 I N 0.455 121.110 120.570 0.142 0.000 2.493 161 I HA 0.650 4.818 4.170 -0.003 0.000 0.298 161 I C 0.471 176.648 176.117 0.099 0.000 0.998 161 I CA -0.227 61.166 61.300 0.154 0.000 1.137 161 I CB 2.059 40.147 38.000 0.146 0.000 1.310 161 I HN 0.770 nan 8.210 nan 0.000 0.445 162 A N 3.315 126.185 122.820 0.083 0.000 2.354 162 A HA 0.927 5.245 4.320 -0.003 0.000 0.321 162 A C -0.230 177.374 177.584 0.033 0.000 1.125 162 A CA -0.456 51.613 52.037 0.054 0.000 0.799 162 A CB 1.425 20.456 19.000 0.051 0.000 1.293 162 A HN 0.716 nan 8.150 nan 0.000 0.452 163 T N -1.846 112.729 114.554 0.036 0.000 2.910 163 T HA 0.639 4.987 4.350 -0.003 0.000 0.287 163 T C 0.078 174.788 174.700 0.017 0.000 1.050 163 T CA -0.684 61.438 62.100 0.037 0.000 1.011 163 T CB 1.227 70.133 68.868 0.063 0.000 1.195 163 T HN 0.364 nan 8.240 nan 0.000 0.540 164 M N 0.145 119.752 119.600 0.012 0.000 2.504 164 M HA 0.296 4.774 4.480 -0.003 0.000 0.370 164 M C 1.056 177.358 176.300 0.002 0.000 1.110 164 M CA -0.170 55.125 55.300 -0.009 0.000 0.938 164 M CB -0.111 32.461 32.600 -0.046 0.000 1.460 164 M HN 0.711 nan 8.290 nan 0.000 0.535 165 K N 0.591 121.002 120.400 0.018 0.000 2.211 165 K HA -0.009 4.309 4.320 -0.003 0.000 0.203 165 K C 0.666 177.275 176.600 0.015 0.000 1.050 165 K CA 0.719 57.015 56.287 0.015 0.000 0.945 165 K CB 0.318 32.831 32.500 0.022 0.000 0.732 165 K HN 0.297 nan 8.250 nan 0.000 0.451 166 E N 1.459 121.675 120.200 0.027 0.000 2.342 166 E HA 0.056 4.404 4.350 -0.003 0.000 0.257 166 E C -0.414 176.211 176.600 0.043 0.000 1.150 166 E CA -0.177 56.247 56.400 0.040 0.000 0.926 166 E CB 0.433 30.167 29.700 0.056 0.000 1.074 166 E HN 0.029 nan 8.360 nan 0.000 0.449 167 D N -0.119 120.322 120.400 0.069 0.000 2.399 167 D HA 0.011 4.650 4.640 -0.003 0.000 0.241 167 D C -0.126 176.285 176.300 0.185 0.000 1.133 167 D CA 0.411 54.438 54.000 0.045 0.000 0.890 167 D CB 0.080 40.931 40.800 0.085 0.000 1.201 167 D HN 0.395 nan 8.370 nan 0.000 0.432 168 Y N -1.573 118.723 120.300 -0.006 0.000 4.032 168 Y HA -0.252 4.296 4.550 -0.003 0.000 0.230 168 Y C -0.120 175.775 175.900 -0.009 0.000 1.202 168 Y CA 0.130 58.226 58.100 -0.006 0.000 1.878 168 Y CB -1.793 36.665 38.460 -0.002 0.000 1.586 168 Y HN 0.263 nan 8.280 nan 0.000 0.673 169 L N -1.021 120.242 121.223 0.068 0.000 2.301 169 L HA 0.926 5.265 4.340 -0.003 0.000 0.264 169 L C 0.942 177.803 176.870 -0.015 0.000 1.016 169 L CA -0.340 54.519 54.840 0.033 0.000 0.821 169 L CB 2.123 44.197 42.059 0.025 0.000 1.346 169 L HN 0.283 nan 8.230 nan 0.000 0.429 170 G N -0.063 108.714 108.800 -0.039 0.000 2.384 170 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.200 170 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.200 170 G C -0.786 174.069 174.900 -0.075 0.000 1.205 170 G CA -0.613 44.438 45.100 -0.081 0.000 1.116 170 G HN 0.440 nan 8.290 nan 0.000 0.547 171 V N 1.566 121.433 119.914 -0.078 0.000 2.788 171 V HA 0.364 4.482 4.120 -0.003 0.000 0.307 171 V C 1.266 177.344 176.094 -0.027 0.000 1.069 171 V CA 0.741 63.006 62.300 -0.057 0.000 1.173 171 V CB 0.488 32.285 31.823 -0.044 0.000 0.925 171 V HN 0.653 nan 8.190 nan 0.000 0.492 172 L N 0.000 121.213 121.223 -0.017 0.000 2.949 172 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 172 L CA 0.000 54.840 54.840 0.001 0.000 0.813 172 L CB 0.000 42.062 42.059 0.005 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502