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 2mgh_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKQGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 0.000 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 1 V N 1.581 121.487 119.914 -0.013 0.000 2.711 1 V HA 0.501 4.620 4.120 -0.002 0.000 0.304 1 V C -0.914 175.149 176.094 -0.051 0.000 1.097 1 V CA -0.589 61.714 62.300 0.004 0.000 0.906 1 V CB 1.826 33.659 31.823 0.017 0.000 1.015 1 V HN 0.776 nan 8.190 nan 0.000 0.427 2 L N 3.630 124.789 121.223 -0.107 0.000 2.395 2 L HA 0.555 4.893 4.340 -0.002 0.000 0.269 2 L C 1.030 177.827 176.870 -0.123 0.000 1.133 2 L CA 0.741 55.378 54.840 -0.338 0.000 0.812 2 L CB 1.659 43.033 42.059 -1.141 0.000 1.125 2 L HN 0.951 nan 8.230 nan 0.000 0.452 3 S N 0.559 116.188 115.700 -0.119 0.000 2.624 3 S HA 0.158 4.627 4.470 -0.002 0.000 0.263 3 S C 0.928 175.592 174.600 0.107 0.000 1.287 3 S CA -0.378 57.830 58.200 0.014 0.000 0.990 3 S CB 0.928 64.123 63.200 -0.008 0.000 0.950 3 S HN 0.625 nan 8.310 nan 0.000 0.561 4 E N 1.370 121.677 120.200 0.179 0.000 2.110 4 E HA -0.023 4.326 4.350 -0.002 0.000 0.193 4 E C 2.032 178.728 176.600 0.159 0.000 0.988 4 E CA 1.822 58.361 56.400 0.232 0.000 0.804 4 E CB -1.172 28.614 29.700 0.144 0.000 0.745 4 E HN 0.840 nan 8.360 nan 0.000 0.458 5 G N 0.392 109.237 108.800 0.075 0.000 2.446 5 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.217 5 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.217 5 G C 1.464 176.375 174.900 0.018 0.000 1.168 5 G CA 0.990 46.112 45.100 0.037 0.000 0.771 5 G HN 0.380 nan 8.290 nan 0.000 0.551 6 E N -0.433 119.739 120.200 -0.047 0.000 2.072 6 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 6 E C 2.250 178.776 176.600 -0.125 0.000 0.985 6 E CA 0.757 57.068 56.400 -0.148 0.000 0.801 6 E CB -0.215 29.302 29.700 -0.306 0.000 0.750 6 E HN 0.712 nan 8.360 nan 0.000 0.452 7 W N 1.634 122.947 121.300 0.021 0.000 2.338 7 W HA -0.186 4.473 4.660 -0.001 0.000 0.304 7 W C 2.504 179.048 176.519 0.042 0.000 1.212 7 W CA 0.736 58.096 57.345 0.024 0.000 1.264 7 W CB -0.082 29.390 29.460 0.019 0.000 1.142 7 W HN 0.123 nan 8.180 nan 0.000 0.512 8 Q N 0.127 120.083 119.800 0.260 0.000 2.084 8 Q HA -0.206 4.132 4.340 -0.002 0.000 0.202 8 Q C 2.202 178.307 176.000 0.174 0.000 0.978 8 Q CA 1.566 57.479 55.803 0.183 0.000 0.844 8 Q CB -0.622 28.183 28.738 0.111 0.000 0.898 8 Q HN 0.418 nan 8.270 nan 0.000 0.426 9 L N -0.238 121.064 121.223 0.132 0.000 2.046 9 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 9 L C 2.394 179.391 176.870 0.212 0.000 1.077 9 L CA 0.830 55.754 54.840 0.140 0.000 0.747 9 L CB -0.540 41.558 42.059 0.065 0.000 0.896 9 L HN 0.087 nan 8.230 nan 0.000 0.432 10 V N 0.186 120.214 119.914 0.189 0.000 2.295 10 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 10 V C 2.359 178.620 176.094 0.278 0.000 1.049 10 V CA 1.676 64.114 62.300 0.231 0.000 1.024 10 V CB -0.389 31.548 31.823 0.191 0.000 0.648 10 V HN 0.354 nan 8.190 nan 0.000 0.447 11 L N -0.687 120.701 121.223 0.275 0.000 2.201 11 L HA -0.164 4.175 4.340 -0.002 0.000 0.212 11 L C 2.530 179.555 176.870 0.259 0.000 1.105 11 L CA 1.588 56.583 54.840 0.260 0.000 0.775 11 L CB -0.780 41.400 42.059 0.202 0.000 0.913 11 L HN 0.453 nan 8.230 nan 0.000 0.440 12 H N 0.512 119.670 119.070 0.146 0.000 2.299 12 H HA -0.142 4.413 4.556 -0.002 0.000 0.302 12 H C 2.106 177.474 175.328 0.067 0.000 1.078 12 H CA 2.168 58.273 56.048 0.096 0.000 1.323 12 H CB -0.102 29.710 29.762 0.083 0.000 1.381 12 H HN 0.133 nan 8.280 nan 0.000 0.498 13 V N -1.719 118.238 119.914 0.073 0.000 2.427 13 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 13 V C 2.454 178.448 176.094 -0.167 0.000 1.051 13 V CA 1.776 64.017 62.300 -0.098 0.000 1.048 13 V CB -1.220 30.663 31.823 0.100 0.000 0.666 13 V HN 0.570 nan 8.190 nan 0.000 0.456 14 W N 1.450 122.663 121.300 -0.145 0.000 2.338 14 W HA -0.235 4.424 4.660 -0.002 0.000 0.304 14 W C 2.566 178.965 176.519 -0.200 0.000 1.212 14 W CA 2.703 59.951 57.345 -0.162 0.000 1.264 14 W CB -0.261 29.160 29.460 -0.064 0.000 1.142 14 W HN 0.433 nan 8.180 nan 0.000 0.512 15 A N 0.716 123.495 122.820 -0.067 0.000 1.978 15 A HA -0.229 4.089 4.320 -0.002 0.000 0.220 15 A C 1.909 179.329 177.584 -0.274 0.000 1.170 15 A CA 1.810 53.767 52.037 -0.135 0.000 0.636 15 A CB -0.573 18.393 19.000 -0.057 0.000 0.810 15 A HN 0.105 nan 8.150 nan 0.000 0.448 16 K N -0.210 119.956 120.400 -0.391 0.000 2.057 16 K HA -0.006 4.313 4.320 -0.002 0.000 0.206 16 K C 1.944 178.230 176.600 -0.524 0.000 1.050 16 K CA 1.199 57.226 56.287 -0.434 0.000 0.935 16 K CB -1.329 30.797 32.500 -0.623 0.000 0.715 16 K HN 0.325 nan 8.250 nan 0.000 0.439 17 V N 2.099 121.508 119.914 -0.842 0.000 2.287 17 V HA -0.229 3.890 4.120 -0.002 0.000 0.248 17 V C 1.917 177.490 176.094 -0.869 0.000 1.053 17 V CA 1.792 63.347 62.300 -1.241 0.000 1.027 17 V CB -0.504 30.386 31.823 -1.554 0.000 0.646 17 V HN 0.402 nan 8.190 nan 0.000 0.447 18 E N -0.004 119.771 120.200 -0.707 0.000 2.510 18 E HA -0.113 4.236 4.350 -0.002 0.000 0.202 18 E C 2.049 178.517 176.600 -0.220 0.000 1.072 18 E CA 0.761 56.922 56.400 -0.399 0.000 0.883 18 E CB -0.215 29.329 29.700 -0.261 0.000 0.818 18 E HN 0.640 nan 8.360 nan 0.000 0.548 19 A N 1.287 123.992 122.820 -0.193 0.000 2.119 19 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 19 A C 0.962 178.524 177.584 -0.036 0.000 1.152 19 A CA 0.879 52.867 52.037 -0.081 0.000 0.708 19 A CB 0.352 19.328 19.000 -0.041 0.000 0.805 19 A HN 0.117 nan 8.150 nan 0.000 0.460 20 D N -1.358 119.029 120.400 -0.022 0.000 2.823 20 D HA 0.268 4.907 4.640 -0.002 0.000 0.255 20 D C 0.679 177.031 176.300 0.088 0.000 1.257 20 D CA -0.226 53.808 54.000 0.056 0.000 0.803 20 D CB 0.080 40.936 40.800 0.092 0.000 1.384 20 D HN -0.134 nan 8.370 nan 0.000 0.541 21 V N 1.534 121.432 119.914 -0.027 0.000 2.252 21 V HA -0.246 3.873 4.120 -0.002 0.000 0.249 21 V C 2.623 178.719 176.094 0.005 0.000 1.056 21 V CA 2.451 64.719 62.300 -0.054 0.000 1.022 21 V CB -0.801 30.984 31.823 -0.064 0.000 0.641 21 V HN 0.574 nan 8.190 nan 0.000 0.445 22 A N 0.337 123.158 122.820 0.001 0.000 1.902 22 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 22 A C 2.429 180.001 177.584 -0.020 0.000 1.181 22 A CA 2.017 54.048 52.037 -0.009 0.000 0.623 22 A CB -1.292 17.698 19.000 -0.016 0.000 0.818 22 A HN 0.547 nan 8.150 nan 0.000 0.443 23 G N -1.023 107.766 108.800 -0.019 0.000 2.446 23 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 23 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 23 G C 1.376 176.206 174.900 -0.117 0.000 1.168 23 G CA 1.378 46.429 45.100 -0.083 0.000 0.771 23 G HN 0.688 nan 8.290 nan 0.000 0.551 24 H N 0.281 119.290 119.070 -0.101 0.000 2.321 24 H HA 0.028 4.583 4.556 -0.002 0.000 0.300 24 H C 2.848 178.118 175.328 -0.097 0.000 1.087 24 H CA 1.354 57.337 56.048 -0.109 0.000 1.319 24 H CB -0.558 29.108 29.762 -0.161 0.000 1.379 24 H HN 0.356 nan 8.280 nan 0.000 0.501 25 G N 0.207 109.030 108.800 0.038 0.000 2.553 25 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.218 25 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.218 25 G C 1.606 176.466 174.900 -0.067 0.000 1.195 25 G CA 1.166 46.261 45.100 -0.009 0.000 0.779 25 G HN 0.428 nan 8.290 nan 0.000 0.577 26 Q N -0.243 119.507 119.800 -0.082 0.000 2.030 26 Q HA -0.164 4.174 4.340 -0.002 0.000 0.204 26 Q C 2.269 178.193 176.000 -0.127 0.000 0.986 26 Q CA 1.824 57.556 55.803 -0.118 0.000 0.843 26 Q CB -0.136 28.540 28.738 -0.104 0.000 0.904 26 Q HN 0.387 nan 8.270 nan 0.000 0.420 27 D N 0.092 120.425 120.400 -0.111 0.000 2.123 27 D HA -0.165 4.474 4.640 -0.002 0.000 0.196 27 D C 1.834 178.073 176.300 -0.101 0.000 0.992 27 D CA 1.114 55.051 54.000 -0.105 0.000 0.833 27 D CB -0.179 40.553 40.800 -0.114 0.000 0.954 27 D HN 0.336 nan 8.370 nan 0.000 0.455 28 I N 0.317 120.836 120.570 -0.085 0.000 2.202 28 I HA -0.205 3.963 4.170 -0.002 0.000 0.242 28 I C 2.416 178.410 176.117 -0.205 0.000 1.091 28 I CA 0.593 61.843 61.300 -0.083 0.000 1.368 28 I CB -0.054 37.937 38.000 -0.017 0.000 1.058 28 I HN -0.014 nan 8.210 nan 0.000 0.410 29 L N 0.260 121.306 121.223 -0.294 0.000 2.056 29 L HA -0.214 4.125 4.340 -0.002 0.000 0.207 29 L C 2.531 178.913 176.870 -0.813 0.000 1.078 29 L CA 1.488 55.940 54.840 -0.648 0.000 0.749 29 L CB -0.438 41.291 42.059 -0.550 0.000 0.901 29 L HN 0.238 nan 8.230 nan 0.000 0.433 30 I N -0.402 119.940 120.570 -0.381 0.000 2.226 30 I HA -0.310 3.859 4.170 -0.002 0.000 0.245 30 I C 2.803 178.807 176.117 -0.187 0.000 1.100 30 I CA 0.972 62.154 61.300 -0.196 0.000 1.374 30 I CB -0.284 37.655 38.000 -0.102 0.000 1.057 30 I HN 0.243 nan 8.210 nan 0.000 0.413 31 R N 1.490 121.871 120.500 -0.199 0.000 2.083 31 R HA -0.212 4.127 4.340 -0.002 0.000 0.237 31 R C 2.163 178.357 176.300 -0.177 0.000 1.137 31 R CA 1.730 57.718 56.100 -0.186 0.000 0.951 31 R CB -0.967 29.233 30.300 -0.167 0.000 0.851 31 R HN 0.283 nan 8.270 nan 0.000 0.434 32 L N -0.199 120.892 121.223 -0.220 0.000 1.970 32 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 32 L C 1.950 178.797 176.870 -0.038 0.000 1.071 32 L CA 1.924 56.678 54.840 -0.144 0.000 0.751 32 L CB -0.800 41.097 42.059 -0.270 0.000 0.889 32 L HN 0.165 nan 8.230 nan 0.000 0.432 33 F N 0.292 120.229 119.950 -0.021 0.000 2.161 33 F HA -0.162 4.364 4.527 -0.002 0.000 0.300 33 F C 2.484 178.238 175.800 -0.077 0.000 1.089 33 F CA 1.220 59.199 58.000 -0.035 0.000 1.282 33 F CB -1.170 37.803 39.000 -0.044 0.000 1.010 33 F HN 0.139 nan 8.300 nan 0.000 0.485 34 K N -0.310 120.119 120.400 0.049 0.000 2.062 34 K HA -0.059 4.260 4.320 -0.002 0.000 0.205 34 K C 2.245 178.762 176.600 -0.137 0.000 1.051 34 K CA 1.406 57.668 56.287 -0.042 0.000 0.941 34 K CB -0.312 32.141 32.500 -0.079 0.000 0.719 34 K HN 0.134 nan 8.250 nan 0.000 0.440 35 S N -0.260 115.305 115.700 -0.225 0.000 2.395 35 S HA -0.034 4.435 4.470 -0.002 0.000 0.225 35 S C 0.467 174.591 174.600 -0.795 0.000 1.027 35 S CA 0.692 58.601 58.200 -0.485 0.000 0.965 35 S CB 0.030 62.928 63.200 -0.503 0.000 0.812 35 S HN 0.316 nan 8.310 nan 0.000 0.482 36 H N -0.314 118.630 119.070 -0.211 0.000 2.488 36 H HA 0.243 4.798 4.556 -0.002 0.000 0.237 36 H C -2.449 172.826 175.328 -0.089 0.000 1.395 36 H CA -1.555 54.324 56.048 -0.281 0.000 1.491 36 H CB 0.848 30.230 29.762 -0.633 0.000 1.567 36 H HN 0.155 nan 8.280 nan 0.000 0.508 37 P HA -0.216 nan 4.420 nan 0.000 0.220 37 P C 1.713 179.050 177.300 0.060 0.000 1.144 37 P CA 1.178 64.308 63.100 0.051 0.000 0.800 37 P CB 0.399 32.105 31.700 0.009 0.000 0.772 38 E N -0.341 119.898 120.200 0.065 0.000 2.204 38 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 38 E C 1.554 178.196 176.600 0.071 0.000 0.990 38 E CA 1.976 58.432 56.400 0.094 0.000 0.821 38 E CB -1.691 28.110 29.700 0.168 0.000 0.750 38 E HN 0.341 nan 8.360 nan 0.000 0.477 39 T N 0.066 114.614 114.554 -0.010 0.000 2.867 39 T HA -0.120 4.229 4.350 -0.002 0.000 0.268 39 T C 1.993 176.872 174.700 0.297 0.000 1.057 39 T CA 0.994 63.114 62.100 0.032 0.000 1.136 39 T CB -0.411 68.498 68.868 0.067 0.000 0.874 39 T HN 0.148 nan 8.240 nan 0.000 0.466 40 L N 1.842 123.148 121.223 0.139 0.000 2.191 40 L HA 0.014 4.353 4.340 -0.002 0.000 0.212 40 L C 2.327 179.206 176.870 0.015 0.000 1.103 40 L CA 1.608 56.327 54.840 -0.201 0.000 0.769 40 L CB -0.757 41.008 42.059 -0.489 0.000 0.908 40 L HN 0.333 nan 8.230 nan 0.000 0.438 41 E N -0.634 119.602 120.200 0.060 0.000 2.268 41 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 41 E C 1.615 178.239 176.600 0.040 0.000 0.995 41 E CA 0.588 57.019 56.400 0.052 0.000 0.836 41 E CB -0.178 29.566 29.700 0.073 0.000 0.763 41 E HN 0.493 nan 8.360 nan 0.000 0.491 42 K N 0.458 120.893 120.400 0.058 0.000 2.365 42 K HA -0.001 4.318 4.320 -0.002 0.000 0.199 42 K C 0.220 176.602 176.600 -0.364 0.000 1.045 42 K CA 0.414 56.629 56.287 -0.121 0.000 0.962 42 K CB -0.026 32.407 32.500 -0.112 0.000 0.759 42 K HN 0.089 nan 8.250 nan 0.000 0.469 43 F N 1.662 121.498 119.950 -0.190 0.000 2.384 43 F HA 0.114 4.640 4.527 -0.002 0.000 0.359 43 F C 1.046 176.597 175.800 -0.415 0.000 1.143 43 F CA -0.732 57.001 58.000 -0.446 0.000 1.216 43 F CB 0.761 39.265 39.000 -0.827 0.000 1.512 43 F HN -0.148 nan 8.300 nan 0.000 0.573 44 D N 1.479 121.772 120.400 -0.177 0.000 2.133 44 D HA -0.236 4.403 4.640 -0.002 0.000 0.192 44 D C 2.371 178.628 176.300 -0.073 0.000 1.001 44 D CA 1.455 55.398 54.000 -0.096 0.000 0.844 44 D CB -0.058 40.698 40.800 -0.073 0.000 0.944 44 D HN 0.491 nan 8.370 nan 0.000 0.447 45 R N 0.583 120.987 120.500 -0.160 0.000 2.148 45 R HA -0.100 4.239 4.340 -0.002 0.000 0.227 45 R C 1.007 177.414 176.300 0.179 0.000 1.103 45 R CA 1.195 57.282 56.100 -0.021 0.000 0.983 45 R CB -0.499 29.822 30.300 0.035 0.000 0.874 45 R HN 0.378 nan 8.270 nan 0.000 0.451 46 F N -0.634 119.394 119.950 0.129 0.000 2.772 46 F HA 0.454 4.980 4.527 -0.002 0.000 0.316 46 F C 1.426 177.109 175.800 -0.196 0.000 1.114 46 F CA -1.144 56.832 58.000 -0.041 0.000 1.191 46 F CB 0.347 39.272 39.000 -0.126 0.000 1.065 46 F HN -0.199 nan 8.300 nan 0.000 0.534 47 K N 1.691 122.117 120.400 0.044 0.000 2.281 47 K HA -0.227 4.092 4.320 -0.002 0.000 0.203 47 K C 1.893 178.487 176.600 -0.010 0.000 1.046 47 K CA 2.065 58.349 56.287 -0.006 0.000 0.938 47 K CB -0.419 32.102 32.500 0.034 0.000 0.737 47 K HN 0.611 nan 8.250 nan 0.000 0.458 48 H N 0.168 119.245 119.070 0.012 0.000 2.548 48 H HA 0.066 4.621 4.556 -0.002 0.000 0.268 48 H C 0.291 175.622 175.328 0.004 0.000 0.975 48 H CA -0.148 55.904 56.048 0.008 0.000 1.195 48 H CB -0.668 29.103 29.762 0.016 0.000 1.397 48 H HN 0.101 nan 8.280 nan 0.000 0.572 49 L N 2.055 122.946 121.223 -0.554 0.000 2.559 49 L HA -0.010 4.329 4.340 -0.002 0.000 0.274 49 L C 1.173 177.952 176.870 -0.151 0.000 1.205 49 L CA 0.277 54.914 54.840 -0.338 0.000 0.907 49 L CB 0.620 42.481 42.059 -0.330 0.000 1.153 49 L HN 0.135 nan 8.230 nan 0.000 0.490 50 K N 0.925 121.276 120.400 -0.082 0.000 2.276 50 K HA 0.076 4.395 4.320 -0.002 0.000 0.198 50 K C 0.699 177.277 176.600 -0.037 0.000 1.052 50 K CA 0.643 56.905 56.287 -0.042 0.000 0.984 50 K CB 0.464 32.956 32.500 -0.013 0.000 0.836 50 K HN 0.835 nan 8.250 nan 0.000 0.490 51 T N -2.735 111.796 114.554 -0.038 0.000 2.864 51 T HA 0.201 4.550 4.350 -0.002 0.000 0.289 51 T C 0.808 175.489 174.700 -0.032 0.000 1.082 51 T CA -0.894 61.189 62.100 -0.029 0.000 1.009 51 T CB 2.106 70.961 68.868 -0.022 0.000 1.234 51 T HN 0.069 nan 8.240 nan 0.000 0.526 52 E N 0.281 120.465 120.200 -0.026 0.000 2.110 52 E HA -0.090 4.258 4.350 -0.002 0.000 0.193 52 E C 2.229 178.809 176.600 -0.034 0.000 0.988 52 E CA 1.333 57.717 56.400 -0.027 0.000 0.804 52 E CB -0.575 29.108 29.700 -0.029 0.000 0.745 52 E HN 0.741 nan 8.360 nan 0.000 0.458 53 A N 0.990 123.791 122.820 -0.031 0.000 1.902 53 A HA -0.241 4.077 4.320 -0.002 0.000 0.217 53 A C 1.968 179.531 177.584 -0.035 0.000 1.181 53 A CA 1.771 53.789 52.037 -0.031 0.000 0.623 53 A CB -0.552 18.434 19.000 -0.024 0.000 0.818 53 A HN 0.354 nan 8.150 nan 0.000 0.443 54 E N -0.829 119.349 120.200 -0.036 0.000 2.110 54 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 54 E C 2.103 178.663 176.600 -0.066 0.000 0.988 54 E CA 1.335 57.710 56.400 -0.042 0.000 0.804 54 E CB -0.238 29.435 29.700 -0.046 0.000 0.745 54 E HN 0.665 nan 8.360 nan 0.000 0.458 55 M N 0.533 120.091 119.600 -0.069 0.000 2.065 55 M HA -0.217 4.262 4.480 -0.002 0.000 0.259 55 M C 2.124 178.370 176.300 -0.090 0.000 1.069 55 M CA 1.631 56.881 55.300 -0.083 0.000 1.110 55 M CB -0.205 32.375 32.600 -0.032 0.000 1.328 55 M HN -0.070 nan 8.290 nan 0.000 0.405 56 K N 0.105 120.464 120.400 -0.068 0.000 2.152 56 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 56 K C 1.705 178.266 176.600 -0.065 0.000 1.048 56 K CA 1.417 57.663 56.287 -0.069 0.000 0.933 56 K CB -0.245 32.221 32.500 -0.056 0.000 0.721 56 K HN 0.327 nan 8.250 nan 0.000 0.447 57 A N 0.867 123.654 122.820 -0.055 0.000 2.275 57 A HA 0.037 4.356 4.320 -0.002 0.000 0.212 57 A C 0.797 178.356 177.584 -0.043 0.000 1.201 57 A CA -0.112 51.900 52.037 -0.041 0.000 0.843 57 A CB 0.180 19.165 19.000 -0.026 0.000 0.873 57 A HN 0.128 nan 8.150 nan 0.000 0.492 58 S N 0.126 115.784 115.700 -0.070 0.000 2.448 58 S HA 0.121 4.590 4.470 -0.002 0.000 0.279 58 S C 0.942 175.491 174.600 -0.085 0.000 1.195 58 S CA -0.259 57.895 58.200 -0.076 0.000 1.051 58 S CB 0.590 63.707 63.200 -0.139 0.000 0.948 58 S HN 0.530 nan 8.310 nan 0.000 0.493 59 E N 3.245 123.424 120.200 -0.035 0.000 2.106 59 E HA -0.151 4.197 4.350 -0.002 0.000 0.192 59 E C 0.568 177.151 176.600 -0.029 0.000 0.984 59 E CA 1.112 57.497 56.400 -0.026 0.000 0.806 59 E CB 0.034 29.736 29.700 0.003 0.000 0.750 59 E HN 0.753 nan 8.360 nan 0.000 0.458 60 D N 0.808 121.204 120.400 -0.006 0.000 2.144 60 D HA -0.158 4.481 4.640 -0.002 0.000 0.199 60 D C 2.039 178.248 176.300 -0.152 0.000 0.984 60 D CA 0.537 54.572 54.000 0.059 0.000 0.834 60 D CB -0.191 40.760 40.800 0.252 0.000 0.955 60 D HN 0.227 nan 8.370 nan 0.000 0.465 61 L N 0.700 121.636 121.223 -0.478 0.000 2.056 61 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 61 L C 2.280 178.934 176.870 -0.360 0.000 1.078 61 L CA 1.362 55.697 54.840 -0.842 0.000 0.749 61 L CB -0.072 41.547 42.059 -0.733 0.000 0.901 61 L HN -0.096 nan 8.230 nan 0.000 0.433 62 K N -0.067 120.208 120.400 -0.208 0.000 2.097 62 K HA -0.216 4.103 4.320 -0.002 0.000 0.206 62 K C 2.044 178.612 176.600 -0.053 0.000 1.049 62 K CA 1.469 57.689 56.287 -0.112 0.000 0.933 62 K CB 0.024 32.476 32.500 -0.079 0.000 0.717 62 K HN 0.260 nan 8.250 nan 0.000 0.442 63 K N 0.136 120.522 120.400 -0.023 0.000 2.057 63 K HA -0.196 4.123 4.320 -0.002 0.000 0.206 63 K C 2.324 178.967 176.600 0.073 0.000 1.050 63 K CA 1.592 57.901 56.287 0.037 0.000 0.935 63 K CB -0.092 32.450 32.500 0.070 0.000 0.715 63 K HN 0.112 nan 8.250 nan 0.000 0.439 64 Q N 0.602 120.461 119.800 0.099 0.000 2.119 64 Q HA -0.084 4.255 4.340 -0.002 0.000 0.201 64 Q C 1.936 178.005 176.000 0.114 0.000 0.972 64 Q CA 1.893 57.808 55.803 0.187 0.000 0.847 64 Q CB -0.540 28.419 28.738 0.369 0.000 0.903 64 Q HN 0.352 nan 8.270 nan 0.000 0.433 65 G N -0.529 108.283 108.800 0.019 0.000 2.418 65 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.217 65 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.217 65 G C 1.422 176.349 174.900 0.045 0.000 1.158 65 G CA 1.031 46.136 45.100 0.009 0.000 0.771 65 G HN 0.309 nan 8.290 nan 0.000 0.545 66 V N 0.918 120.857 119.914 0.042 0.000 2.358 66 V HA -0.159 3.960 4.120 -0.002 0.000 0.246 66 V C 3.165 179.305 176.094 0.077 0.000 1.047 66 V CA 2.306 64.634 62.300 0.047 0.000 1.035 66 V CB -0.847 30.997 31.823 0.035 0.000 0.658 66 V HN 0.391 nan 8.190 nan 0.000 0.452 67 T N -0.043 114.569 114.554 0.096 0.000 2.720 67 T HA -0.186 4.163 4.350 -0.002 0.000 0.268 67 T C 1.933 176.710 174.700 0.128 0.000 1.037 67 T CA 1.708 63.879 62.100 0.119 0.000 1.144 67 T CB -0.264 68.694 68.868 0.150 0.000 0.864 67 T HN 0.268 nan 8.240 nan 0.000 0.444 68 V N 1.435 121.433 119.914 0.141 0.000 2.261 68 V HA -0.100 4.018 4.120 -0.002 0.000 0.246 68 V C 2.506 178.670 176.094 0.117 0.000 1.047 68 V CA 1.504 63.889 62.300 0.140 0.000 1.015 68 V CB -0.627 31.291 31.823 0.159 0.000 0.642 68 V HN 0.445 nan 8.190 nan 0.000 0.446 69 L N -0.434 120.870 121.223 0.134 0.000 2.093 69 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 69 L C 2.593 179.599 176.870 0.228 0.000 1.085 69 L CA 1.847 56.811 54.840 0.206 0.000 0.755 69 L CB -1.107 41.034 42.059 0.137 0.000 0.904 69 L HN 0.374 nan 8.230 nan 0.000 0.435 70 T N 0.079 114.718 114.554 0.142 0.000 2.746 70 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 70 T C 2.054 176.809 174.700 0.091 0.000 1.039 70 T CA 1.334 63.508 62.100 0.124 0.000 1.142 70 T CB -0.197 68.723 68.868 0.087 0.000 0.866 70 T HN 0.442 nan 8.240 nan 0.000 0.444 71 A N 1.398 124.257 122.820 0.066 0.000 1.873 71 A HA 0.023 4.342 4.320 -0.002 0.000 0.215 71 A C 2.256 179.806 177.584 -0.057 0.000 1.186 71 A CA 1.290 53.340 52.037 0.022 0.000 0.616 71 A CB -0.854 18.166 19.000 0.032 0.000 0.823 71 A HN 0.405 nan 8.150 nan 0.000 0.442 72 L N 0.302 121.478 121.223 -0.079 0.000 2.042 72 L HA -0.054 4.285 4.340 -0.002 0.000 0.210 72 L C 2.359 179.024 176.870 -0.343 0.000 1.076 72 L CA 2.497 57.180 54.840 -0.263 0.000 0.749 72 L CB -1.108 40.811 42.059 -0.234 0.000 0.893 72 L HN 0.295 nan 8.230 nan 0.000 0.432 73 G N -1.047 107.652 108.800 -0.169 0.000 2.440 73 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.218 73 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.218 73 G C 1.591 176.379 174.900 -0.186 0.000 1.154 73 G CA 0.840 45.795 45.100 -0.240 0.000 0.767 73 G HN 0.667 nan 8.290 nan 0.000 0.552 74 A N 0.440 123.215 122.820 -0.076 0.000 1.969 74 A HA 0.115 4.434 4.320 -0.002 0.000 0.218 74 A C 2.377 179.910 177.584 -0.085 0.000 1.169 74 A CA 1.130 53.136 52.037 -0.052 0.000 0.635 74 A CB -0.265 18.730 19.000 -0.008 0.000 0.810 74 A HN 0.403 nan 8.150 nan 0.000 0.445 75 I N -0.494 119.998 120.570 -0.129 0.000 2.286 75 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 75 I C 2.274 178.322 176.117 -0.115 0.000 1.104 75 I CA 0.875 62.115 61.300 -0.099 0.000 1.397 75 I CB -0.312 37.584 38.000 -0.172 0.000 1.072 75 I HN 0.269 nan 8.210 nan 0.000 0.417 76 L N 0.581 121.660 121.223 -0.240 0.000 2.046 76 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 76 L C 2.342 179.066 176.870 -0.243 0.000 1.077 76 L CA 1.471 56.186 54.840 -0.208 0.000 0.747 76 L CB -0.626 41.181 42.059 -0.420 0.000 0.896 76 L HN 0.166 nan 8.230 nan 0.000 0.432 77 K N -0.152 120.115 120.400 -0.221 0.000 2.442 77 K HA -0.117 4.202 4.320 -0.002 0.000 0.198 77 K C 1.749 178.226 176.600 -0.205 0.000 1.044 77 K CA 0.544 56.728 56.287 -0.172 0.000 0.948 77 K CB 0.070 32.514 32.500 -0.093 0.000 0.762 77 K HN 0.128 nan 8.250 nan 0.000 0.472 78 K N 0.762 121.035 120.400 -0.212 0.000 2.365 78 K HA 0.013 4.332 4.320 -0.002 0.000 0.197 78 K C 0.138 176.516 176.600 -0.370 0.000 1.042 78 K CA 0.394 56.572 56.287 -0.182 0.000 0.987 78 K CB 0.137 32.605 32.500 -0.053 0.000 0.779 78 K HN 0.050 nan 8.250 nan 0.000 0.484 79 K N -0.095 119.818 120.400 -0.812 0.000 3.148 79 K HA -0.240 4.079 4.320 -0.002 0.000 0.267 79 K C 0.610 176.614 176.600 -0.994 0.000 0.996 79 K CA 0.291 55.514 56.287 -1.773 0.000 0.737 79 K CB -1.903 29.732 32.500 -1.441 0.000 1.308 79 K HN 0.483 nan 8.250 nan 0.000 0.470 80 G N -0.548 107.936 108.800 -0.526 0.000 2.225 80 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.254 80 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.254 80 G C -0.060 174.337 174.900 -0.839 0.000 0.988 80 G CA 0.500 45.358 45.100 -0.404 0.000 0.625 80 G HN 0.622 nan 8.290 nan 0.000 0.527 81 H N 1.090 119.926 119.070 -0.390 0.000 2.638 81 H HA 0.399 4.954 4.556 -0.001 0.000 0.232 81 H C 1.450 176.654 175.328 -0.208 0.000 1.756 81 H CA 0.369 56.247 56.048 -0.283 0.000 1.234 81 H CB -0.345 29.305 29.762 -0.187 0.000 1.616 81 H HN 0.761 nan 8.280 nan 0.000 0.510 82 H N -1.173 117.905 119.070 0.014 0.000 2.528 82 H HA 0.145 4.699 4.556 -0.002 0.000 0.282 82 H C 0.548 175.897 175.328 0.035 0.000 1.097 82 H CA -0.142 55.919 56.048 0.022 0.000 1.121 82 H CB 0.529 30.304 29.762 0.021 0.000 1.590 82 H HN 0.282 nan 8.280 nan 0.000 0.553 83 E N 2.483 122.799 120.200 0.193 0.000 2.108 83 E HA -0.220 4.129 4.350 -0.002 0.000 0.203 83 E C 2.462 179.133 176.600 0.118 0.000 1.022 83 E CA 2.023 58.517 56.400 0.158 0.000 0.823 83 E CB -0.291 29.457 29.700 0.080 0.000 0.744 83 E HN 0.618 nan 8.360 nan 0.000 0.456 84 A N 0.745 123.620 122.820 0.093 0.000 1.877 84 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 84 A C 2.022 179.650 177.584 0.073 0.000 1.186 84 A CA 1.798 53.876 52.037 0.069 0.000 0.620 84 A CB -0.512 18.518 19.000 0.050 0.000 0.822 84 A HN 0.160 nan 8.150 nan 0.000 0.443 85 E N -0.464 119.788 120.200 0.086 0.000 2.106 85 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 85 E C 1.748 178.393 176.600 0.074 0.000 0.984 85 E CA 0.656 57.100 56.400 0.074 0.000 0.806 85 E CB -0.298 29.445 29.700 0.071 0.000 0.750 85 E HN 0.434 nan 8.360 nan 0.000 0.458 86 L N 0.941 122.216 121.223 0.086 0.000 2.141 86 L HA -0.129 4.210 4.340 -0.002 0.000 0.209 86 L C 1.741 178.650 176.870 0.065 0.000 1.094 86 L CA 1.572 56.449 54.840 0.062 0.000 0.763 86 L CB -0.263 41.822 42.059 0.043 0.000 0.908 86 L HN 0.015 nan 8.230 nan 0.000 0.437 87 K N -0.096 120.346 120.400 0.070 0.000 1.987 87 K HA -0.173 4.145 4.320 -0.002 0.000 0.216 87 K C -0.357 176.286 176.600 0.072 0.000 1.051 87 K CA 2.022 58.349 56.287 0.066 0.000 0.942 87 K CB -1.498 31.036 32.500 0.056 0.000 0.722 87 K HN 0.337 nan 8.250 nan 0.000 0.444 88 P HA -0.165 nan 4.420 nan 0.000 0.219 88 P C 1.579 178.947 177.300 0.113 0.000 1.150 88 P CA 1.153 64.300 63.100 0.078 0.000 0.814 88 P CB 0.038 31.780 31.700 0.071 0.000 0.787 89 L N -0.344 120.946 121.223 0.113 0.000 2.056 89 L HA -0.090 4.248 4.340 -0.002 0.000 0.207 89 L C 2.462 179.441 176.870 0.182 0.000 1.078 89 L CA 1.881 56.798 54.840 0.127 0.000 0.749 89 L CB -0.992 41.096 42.059 0.049 0.000 0.901 89 L HN -0.054 nan 8.230 nan 0.000 0.433 90 A N -0.524 122.386 122.820 0.151 0.000 1.877 90 A HA -0.311 4.008 4.320 -0.002 0.000 0.216 90 A C 2.190 179.915 177.584 0.235 0.000 1.186 90 A CA 1.953 54.141 52.037 0.251 0.000 0.620 90 A CB -0.663 18.445 19.000 0.179 0.000 0.822 90 A HN 0.623 nan 8.150 nan 0.000 0.443 91 Q N 0.286 120.160 119.800 0.122 0.000 2.050 91 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 91 Q C 2.294 178.272 176.000 -0.036 0.000 0.980 91 Q CA 2.561 58.381 55.803 0.029 0.000 0.840 91 Q CB -0.232 28.514 28.738 0.014 0.000 0.898 91 Q HN 0.777 nan 8.270 nan 0.000 0.424 92 S N -0.745 114.968 115.700 0.022 0.000 2.383 92 S HA -0.173 4.296 4.470 -0.002 0.000 0.227 92 S C 1.562 175.983 174.600 -0.299 0.000 1.026 92 S CA 1.259 59.362 58.200 -0.162 0.000 0.981 92 S CB -0.554 62.626 63.200 -0.034 0.000 0.818 92 S HN 0.520 nan 8.310 nan 0.000 0.472 93 H N 1.812 120.866 119.070 -0.026 0.000 2.428 93 H HA 0.397 4.952 4.556 -0.002 0.000 0.296 93 H C 2.416 177.615 175.328 -0.215 0.000 1.062 93 H CA 1.098 57.195 56.048 0.082 0.000 1.350 93 H CB -0.584 29.361 29.762 0.304 0.000 1.403 93 H HN 0.591 nan 8.280 nan 0.000 0.533 94 A N -0.701 121.929 122.820 -0.317 0.000 1.878 94 A HA -0.087 4.231 4.320 -0.002 0.000 0.213 94 A C 2.388 179.414 177.584 -0.929 0.000 1.192 94 A CA 1.792 53.217 52.037 -1.020 0.000 0.619 94 A CB -0.584 17.951 19.000 -0.776 0.000 0.837 94 A HN 0.451 nan 8.150 nan 0.000 0.446 95 T N -2.494 111.750 114.554 -0.517 0.000 3.037 95 T HA 0.070 4.419 4.350 -0.002 0.000 0.252 95 T C 1.813 176.300 174.700 -0.355 0.000 1.073 95 T CA 1.552 63.418 62.100 -0.391 0.000 1.091 95 T CB -0.035 68.684 68.868 -0.249 0.000 0.935 95 T HN 0.288 nan 8.240 nan 0.000 0.488 96 K N 0.298 120.436 120.400 -0.436 0.000 2.157 96 K HA 0.152 4.471 4.320 -0.002 0.000 0.207 96 K C 2.115 178.462 176.600 -0.422 0.000 1.030 96 K CA 1.152 57.158 56.287 -0.468 0.000 0.965 96 K CB -0.589 31.533 32.500 -0.630 0.000 0.877 96 K HN 0.327 nan 8.250 nan 0.000 0.460 97 H N 0.941 119.832 119.070 -0.298 0.000 2.436 97 H HA 0.173 4.727 4.556 -0.002 0.000 0.294 97 H C -0.099 175.066 175.328 -0.272 0.000 1.048 97 H CA 0.922 56.780 56.048 -0.317 0.000 1.353 97 H CB -0.030 29.456 29.762 -0.460 0.000 1.414 97 H HN 0.061 nan 8.280 nan 0.000 0.536 98 K N 0.539 120.790 120.400 -0.249 0.000 4.326 98 K HA -0.101 4.218 4.320 -0.002 0.000 0.299 98 K C -1.196 175.349 176.600 -0.093 0.000 1.005 98 K CA 0.152 56.235 56.287 -0.341 0.000 0.935 98 K CB -1.340 31.019 32.500 -0.236 0.000 1.551 98 K HN 0.193 nan 8.250 nan 0.000 0.438 99 I N 2.218 122.785 120.570 -0.006 0.000 2.307 99 I HA 0.247 4.415 4.170 -0.002 0.000 0.289 99 I C -1.735 174.571 176.117 0.314 0.000 1.021 99 I CA -2.736 58.671 61.300 0.178 0.000 1.224 99 I CB 0.438 38.644 38.000 0.343 0.000 1.376 99 I HN 0.085 nan 8.210 nan 0.000 0.470 100 P HA 0.146 nan 4.420 nan 0.000 0.269 100 P C 1.233 178.566 177.300 0.056 0.000 1.215 100 P CA -0.356 62.739 63.100 -0.008 0.000 0.780 100 P CB 1.382 32.884 31.700 -0.330 0.000 0.898 101 I N 1.392 121.993 120.570 0.053 0.000 2.264 101 I HA -0.239 3.930 4.170 -0.002 0.000 0.248 101 I C 2.220 178.266 176.117 -0.118 0.000 1.111 101 I CA 1.806 63.078 61.300 -0.046 0.000 1.382 101 I CB -1.341 36.597 38.000 -0.104 0.000 1.060 101 I HN 0.477 nan 8.210 nan 0.000 0.418 102 K N 0.778 121.061 120.400 -0.195 0.000 2.113 102 K HA -0.234 4.085 4.320 -0.002 0.000 0.208 102 K C 2.106 178.387 176.600 -0.532 0.000 1.047 102 K CA 1.642 57.709 56.287 -0.367 0.000 0.928 102 K CB -0.307 31.982 32.500 -0.351 0.000 0.716 102 K HN 0.166 nan 8.250 nan 0.000 0.446 103 Y N 0.545 120.612 120.300 -0.388 0.000 2.314 103 Y HA -0.026 4.523 4.550 -0.002 0.000 0.293 103 Y C 1.879 177.758 175.900 -0.034 0.000 1.129 103 Y CA 0.610 58.596 58.100 -0.189 0.000 1.201 103 Y CB -0.461 38.059 38.460 0.100 0.000 0.999 103 Y HN 0.018 nan 8.280 nan 0.000 0.541 104 L N -0.469 120.836 121.223 0.137 0.000 2.141 104 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 104 L C 2.135 179.062 176.870 0.094 0.000 1.094 104 L CA 1.277 56.205 54.840 0.146 0.000 0.763 104 L CB -0.492 41.608 42.059 0.068 0.000 0.908 104 L HN 0.175 nan 8.230 nan 0.000 0.437 105 E N -0.132 120.047 120.200 -0.035 0.000 2.072 105 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 105 E C 2.155 178.822 176.600 0.112 0.000 0.985 105 E CA 1.124 57.517 56.400 -0.011 0.000 0.801 105 E CB -0.071 29.563 29.700 -0.110 0.000 0.750 105 E HN 0.297 nan 8.360 nan 0.000 0.452 106 F N 0.790 120.738 119.950 -0.003 0.000 2.102 106 F HA -0.158 4.367 4.527 -0.002 0.000 0.298 106 F C 2.311 178.130 175.800 0.031 0.000 1.105 106 F CA 0.639 58.573 58.000 -0.109 0.000 1.239 106 F CB -0.850 37.930 39.000 -0.367 0.000 0.991 106 F HN 0.032 nan 8.300 nan 0.000 0.474 107 I N -0.845 119.885 120.570 0.267 0.000 2.493 107 I HA -0.267 3.902 4.170 -0.002 0.000 0.254 107 I C 2.233 178.456 176.117 0.177 0.000 1.160 107 I CA 0.899 62.316 61.300 0.195 0.000 1.445 107 I CB -0.208 37.908 38.000 0.194 0.000 1.086 107 I HN 0.018 nan 8.210 nan 0.000 0.433 108 S N 0.436 116.248 115.700 0.186 0.000 2.368 108 S HA -0.268 4.201 4.470 -0.002 0.000 0.225 108 S C 1.846 176.553 174.600 0.178 0.000 1.030 108 S CA 1.771 60.074 58.200 0.171 0.000 0.999 108 S CB -0.308 62.989 63.200 0.163 0.000 0.844 108 S HN 0.590 nan 8.310 nan 0.000 0.459 109 E N 1.424 121.741 120.200 0.195 0.000 2.077 109 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 109 E C 2.103 178.820 176.600 0.195 0.000 0.989 109 E CA 1.109 57.630 56.400 0.202 0.000 0.800 109 E CB -0.289 29.553 29.700 0.236 0.000 0.746 109 E HN 0.463 nan 8.360 nan 0.000 0.452 110 A N 1.002 123.921 122.820 0.165 0.000 1.972 110 A HA -0.117 4.202 4.320 -0.002 0.000 0.219 110 A C 2.155 179.824 177.584 0.142 0.000 1.169 110 A CA 1.170 53.277 52.037 0.117 0.000 0.635 110 A CB -0.515 18.513 19.000 0.047 0.000 0.810 110 A HN 0.346 nan 8.150 nan 0.000 0.446 111 I N -0.553 120.102 120.570 0.143 0.000 2.202 111 I HA -0.233 3.936 4.170 -0.002 0.000 0.242 111 I C 2.265 178.457 176.117 0.125 0.000 1.091 111 I CA 1.318 62.699 61.300 0.135 0.000 1.368 111 I CB -0.264 37.828 38.000 0.153 0.000 1.058 111 I HN 0.269 nan 8.210 nan 0.000 0.410 112 I N -0.081 120.602 120.570 0.187 0.000 2.315 112 I HA -0.327 3.842 4.170 -0.002 0.000 0.248 112 I C 2.606 178.867 176.117 0.240 0.000 1.117 112 I CA 1.427 62.884 61.300 0.261 0.000 1.404 112 I CB -0.452 37.737 38.000 0.316 0.000 1.071 112 I HN 0.305 nan 8.210 nan 0.000 0.419 113 H N 0.371 119.518 119.070 0.129 0.000 2.321 113 H HA -0.147 4.408 4.556 -0.002 0.000 0.300 113 H C 2.176 177.562 175.328 0.096 0.000 1.087 113 H CA 2.108 58.223 56.048 0.111 0.000 1.319 113 H CB 0.034 29.836 29.762 0.066 0.000 1.379 113 H HN 0.033 nan 8.280 nan 0.000 0.501 114 V N 0.781 120.794 119.914 0.166 0.000 2.358 114 V HA -0.227 3.891 4.120 -0.002 0.000 0.246 114 V C 2.640 178.709 176.094 -0.043 0.000 1.047 114 V CA 1.670 64.008 62.300 0.062 0.000 1.035 114 V CB -0.560 31.311 31.823 0.078 0.000 0.658 114 V HN 0.433 nan 8.190 nan 0.000 0.452 115 L N -0.361 120.786 121.223 -0.126 0.000 2.042 115 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 115 L C 2.603 179.308 176.870 -0.274 0.000 1.076 115 L CA 2.348 56.986 54.840 -0.336 0.000 0.749 115 L CB -0.942 40.461 42.059 -1.093 0.000 0.893 115 L HN 0.475 nan 8.230 nan 0.000 0.432 116 H N -0.180 118.771 119.070 -0.198 0.000 2.352 116 H HA -0.157 4.399 4.556 -0.001 0.000 0.299 116 H C 2.422 177.736 175.328 -0.023 0.000 1.097 116 H CA 2.083 58.218 56.048 0.145 0.000 1.311 116 H CB 0.148 30.039 29.762 0.214 0.000 1.377 116 H HN 0.133 nan 8.280 nan 0.000 0.504 117 S N -0.224 115.402 115.700 -0.122 0.000 2.371 117 S HA -0.044 4.425 4.470 -0.002 0.000 0.224 117 S C 2.019 176.483 174.600 -0.226 0.000 1.029 117 S CA 1.264 59.349 58.200 -0.192 0.000 0.978 117 S CB -0.006 63.093 63.200 -0.168 0.000 0.833 117 S HN 0.480 nan 8.310 nan 0.000 0.466 118 R N 0.046 120.384 120.500 -0.270 0.000 2.210 118 R HA 0.133 4.472 4.340 -0.002 0.000 0.203 118 R C 0.212 176.098 176.300 -0.691 0.000 1.010 118 R CA 0.735 56.539 56.100 -0.493 0.000 1.008 118 R CB 0.063 29.992 30.300 -0.620 0.000 0.923 118 R HN 0.410 nan 8.270 nan 0.000 0.469 119 H N 0.084 119.105 119.070 -0.082 0.000 2.624 119 H HA 0.172 4.727 4.556 -0.002 0.000 0.233 119 H C -1.910 173.433 175.328 0.024 0.000 1.376 119 H CA -1.648 54.381 56.048 -0.033 0.000 1.137 119 H CB 1.010 30.747 29.762 -0.042 0.000 1.867 119 H HN 0.057 nan 8.280 nan 0.000 0.547 120 P HA -0.145 nan 4.420 nan 0.000 0.217 120 P C 1.772 179.114 177.300 0.070 0.000 1.148 120 P CA 1.309 64.402 63.100 -0.011 0.000 0.828 120 P CB 0.036 31.661 31.700 -0.124 0.000 0.783 121 G N -0.079 108.769 108.800 0.080 0.000 2.432 121 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.219 121 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.219 121 G C 1.409 176.397 174.900 0.147 0.000 1.135 121 G CA 0.509 45.666 45.100 0.094 0.000 0.767 121 G HN 0.270 nan 8.290 nan 0.000 0.550 122 N N -0.943 117.879 118.700 0.203 0.000 2.200 122 N HA 0.169 4.908 4.740 -0.002 0.000 0.224 122 N C -0.785 174.931 175.510 0.344 0.000 1.179 122 N CA -0.286 52.920 53.050 0.259 0.000 0.877 122 N CB 0.792 39.396 38.487 0.195 0.000 1.072 122 N HN 0.223 nan 8.380 nan 0.000 0.519 123 F N 0.929 120.941 119.950 0.103 0.000 2.576 123 F HA 0.453 4.978 4.527 -0.002 0.000 0.365 123 F C 0.917 176.781 175.800 0.106 0.000 1.506 123 F CA -0.930 57.136 58.000 0.111 0.000 1.113 123 F CB 0.096 39.177 39.000 0.135 0.000 1.293 123 F HN -0.166 nan 8.300 nan 0.000 0.540 124 G N 0.428 109.242 108.800 0.023 0.000 2.611 124 G HA2 0.339 4.298 3.960 -0.002 0.000 0.273 124 G HA3 0.339 4.298 3.960 -0.002 0.000 0.273 124 G C 1.089 175.908 174.900 -0.135 0.000 1.305 124 G CA 0.035 45.123 45.100 -0.020 0.000 1.010 124 G HN 0.501 nan 8.290 nan 0.000 0.509 125 A N -0.597 122.172 122.820 -0.085 0.000 1.877 125 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 125 A C 2.018 179.522 177.584 -0.134 0.000 1.186 125 A CA 2.236 54.208 52.037 -0.109 0.000 0.620 125 A CB -0.507 18.459 19.000 -0.057 0.000 0.822 125 A HN 0.556 nan 8.150 nan 0.000 0.443 126 D N 0.139 120.480 120.400 -0.098 0.000 2.117 126 D HA -0.059 4.580 4.640 -0.002 0.000 0.197 126 D C 2.214 178.438 176.300 -0.127 0.000 0.987 126 D CA 1.532 55.477 54.000 -0.093 0.000 0.829 126 D CB -0.483 40.282 40.800 -0.058 0.000 0.961 126 D HN 0.441 nan 8.370 nan 0.000 0.460 127 A N 0.878 123.610 122.820 -0.146 0.000 1.930 127 A HA -0.222 4.096 4.320 -0.002 0.000 0.217 127 A C 2.166 179.539 177.584 -0.352 0.000 1.175 127 A CA 1.702 53.651 52.037 -0.147 0.000 0.627 127 A CB -0.681 18.302 19.000 -0.029 0.000 0.815 127 A HN 0.240 nan 8.150 nan 0.000 0.443 128 Q N -0.509 118.881 119.800 -0.682 0.000 2.084 128 Q HA -0.097 4.242 4.340 -0.002 0.000 0.202 128 Q C 2.032 177.872 176.000 -0.266 0.000 0.978 128 Q CA 1.638 56.966 55.803 -0.791 0.000 0.844 128 Q CB -0.570 27.724 28.738 -0.741 0.000 0.898 128 Q HN 0.557 nan 8.270 nan 0.000 0.426 129 G N 0.336 109.019 108.800 -0.195 0.000 2.440 129 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.218 129 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.218 129 G C 1.427 176.265 174.900 -0.104 0.000 1.154 129 G CA 0.988 46.018 45.100 -0.116 0.000 0.767 129 G HN 0.512 nan 8.290 nan 0.000 0.552 130 A N 0.013 122.764 122.820 -0.114 0.000 1.897 130 A HA 0.100 4.419 4.320 -0.002 0.000 0.215 130 A C 2.311 179.839 177.584 -0.093 0.000 1.181 130 A CA 2.157 54.118 52.037 -0.128 0.000 0.620 130 A CB -0.389 18.544 19.000 -0.113 0.000 0.821 130 A HN 0.361 nan 8.150 nan 0.000 0.443 131 M N 0.818 120.423 119.600 0.009 0.000 2.073 131 M HA -0.198 4.281 4.480 -0.002 0.000 0.258 131 M C 1.750 178.095 176.300 0.075 0.000 1.070 131 M CA 2.394 57.767 55.300 0.122 0.000 1.103 131 M CB -0.983 31.849 32.600 0.386 0.000 1.321 131 M HN 0.535 nan 8.290 nan 0.000 0.405 132 N N -0.330 118.404 118.700 0.056 0.000 2.104 132 N HA -0.172 4.567 4.740 -0.002 0.000 0.190 132 N C 1.450 176.959 175.510 -0.001 0.000 1.024 132 N CA 1.876 54.952 53.050 0.043 0.000 0.853 132 N CB -0.085 38.418 38.487 0.026 0.000 1.008 132 N HN 0.484 nan 8.380 nan 0.000 0.424 133 K N -0.166 120.200 120.400 -0.057 0.000 2.057 133 K HA -0.017 4.302 4.320 -0.002 0.000 0.206 133 K C 2.117 178.663 176.600 -0.091 0.000 1.050 133 K CA 1.135 57.368 56.287 -0.090 0.000 0.935 133 K CB -0.258 32.148 32.500 -0.157 0.000 0.715 133 K HN 0.261 nan 8.250 nan 0.000 0.439 134 A N 1.767 124.508 122.820 -0.132 0.000 1.908 134 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 134 A C 2.152 179.776 177.584 0.067 0.000 1.181 134 A CA 1.373 53.356 52.037 -0.090 0.000 0.627 134 A CB -0.654 18.298 19.000 -0.080 0.000 0.818 134 A HN 0.164 nan 8.150 nan 0.000 0.445 135 L N -1.015 120.251 121.223 0.070 0.000 2.109 135 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 135 L C 2.551 179.524 176.870 0.172 0.000 1.086 135 L CA 1.183 56.115 54.840 0.153 0.000 0.760 135 L CB -0.607 41.529 42.059 0.128 0.000 0.910 135 L HN 0.474 nan 8.230 nan 0.000 0.437 136 E N 0.270 120.520 120.200 0.083 0.000 2.058 136 E HA -0.276 4.073 4.350 -0.002 0.000 0.194 136 E C 2.105 178.726 176.600 0.035 0.000 0.997 136 E CA 1.275 57.699 56.400 0.040 0.000 0.801 136 E CB -0.211 29.494 29.700 0.009 0.000 0.746 136 E HN 0.248 nan 8.360 nan 0.000 0.450 137 L N 0.961 122.223 121.223 0.065 0.000 1.989 137 L HA -0.206 4.133 4.340 -0.002 0.000 0.211 137 L C 2.200 179.137 176.870 0.112 0.000 1.071 137 L CA 1.703 56.604 54.840 0.102 0.000 0.749 137 L CB -0.741 41.417 42.059 0.166 0.000 0.890 137 L HN 0.098 nan 8.230 nan 0.000 0.431 138 F N 0.745 120.691 119.950 -0.008 0.000 2.043 138 F HA -0.274 4.253 4.527 -0.000 0.000 0.297 138 F C 2.590 178.311 175.800 -0.132 0.000 1.121 138 F CA 2.153 60.078 58.000 -0.125 0.000 1.199 138 F CB -0.566 38.359 39.000 -0.126 0.000 0.968 138 F HN 0.057 nan 8.300 nan 0.000 0.478 139 R N 0.340 120.616 120.500 -0.374 0.000 2.091 139 R HA -0.215 4.123 4.340 -0.002 0.000 0.238 139 R C 2.399 178.483 176.300 -0.360 0.000 1.136 139 R CA 1.861 57.680 56.100 -0.468 0.000 0.959 139 R CB -0.576 29.613 30.300 -0.186 0.000 0.856 139 R HN 0.383 nan 8.270 nan 0.000 0.437 140 K N 0.915 121.195 120.400 -0.201 0.000 2.026 140 K HA -0.175 4.144 4.320 -0.002 0.000 0.208 140 K C 1.332 177.840 176.600 -0.152 0.000 1.048 140 K CA 2.060 58.264 56.287 -0.139 0.000 0.929 140 K CB 0.002 32.465 32.500 -0.062 0.000 0.713 140 K HN -0.019 nan 8.250 nan 0.000 0.439 141 D N 0.668 120.983 120.400 -0.141 0.000 2.178 141 D HA -0.103 4.535 4.640 -0.002 0.000 0.202 141 D C 1.873 178.054 176.300 -0.199 0.000 0.974 141 D CA 0.775 54.720 54.000 -0.092 0.000 0.841 141 D CB 0.033 40.872 40.800 0.066 0.000 0.953 141 D HN 0.270 nan 8.370 nan 0.000 0.478 142 I N 0.597 120.924 120.570 -0.404 0.000 2.353 142 I HA -0.188 3.981 4.170 -0.002 0.000 0.248 142 I C 2.157 177.955 176.117 -0.532 0.000 1.119 142 I CA 0.575 61.562 61.300 -0.522 0.000 1.417 142 I CB -0.041 37.455 38.000 -0.841 0.000 1.078 142 I HN -0.085 nan 8.210 nan 0.000 0.421 143 A N 0.700 123.244 122.820 -0.460 0.000 1.908 143 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 143 A C 2.461 179.982 177.584 -0.104 0.000 1.181 143 A CA 1.856 53.710 52.037 -0.305 0.000 0.627 143 A CB -0.703 18.172 19.000 -0.208 0.000 0.818 143 A HN 0.474 nan 8.150 nan 0.000 0.445 144 A N -0.541 122.223 122.820 -0.093 0.000 1.969 144 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 144 A C 1.994 179.590 177.584 0.019 0.000 1.169 144 A CA 1.883 53.904 52.037 -0.026 0.000 0.635 144 A CB -0.255 18.729 19.000 -0.027 0.000 0.810 144 A HN 0.364 nan 8.150 nan 0.000 0.445 145 K N -0.699 119.709 120.400 0.014 0.000 2.062 145 K HA -0.032 4.287 4.320 -0.002 0.000 0.205 145 K C 1.648 178.364 176.600 0.194 0.000 1.051 145 K CA 1.029 57.364 56.287 0.079 0.000 0.941 145 K CB -0.967 31.573 32.500 0.066 0.000 0.719 145 K HN 0.484 nan 8.250 nan 0.000 0.440 146 Y N 1.845 122.156 120.300 0.019 0.000 2.069 146 Y HA -0.264 4.284 4.550 -0.003 0.000 0.278 146 Y C 2.358 178.292 175.900 0.057 0.000 1.175 146 Y CA 1.286 59.433 58.100 0.080 0.000 1.134 146 Y CB -0.721 37.794 38.460 0.093 0.000 0.965 146 Y HN 0.116 nan 8.280 nan 0.000 0.498 147 K N 0.330 120.840 120.400 0.184 0.000 2.032 147 K HA -0.243 4.076 4.320 -0.002 0.000 0.209 147 K C 1.871 178.510 176.600 0.064 0.000 1.048 147 K CA 2.076 58.413 56.287 0.083 0.000 0.927 147 K CB -0.156 32.368 32.500 0.041 0.000 0.712 147 K HN 0.392 nan 8.250 nan 0.000 0.441 148 E N 0.343 120.583 120.200 0.066 0.000 2.153 148 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 148 E C 1.818 178.445 176.600 0.046 0.000 0.988 148 E CA 0.982 57.410 56.400 0.047 0.000 0.811 148 E CB 0.014 29.740 29.700 0.043 0.000 0.746 148 E HN 0.316 nan 8.360 nan 0.000 0.466 149 L N -0.712 120.550 121.223 0.065 0.000 2.478 149 L HA 0.101 4.440 4.340 -0.002 0.000 0.223 149 L C 1.384 178.272 176.870 0.030 0.000 1.140 149 L CA 0.502 55.368 54.840 0.043 0.000 0.842 149 L CB -0.052 42.035 42.059 0.046 0.000 0.953 149 L HN 0.333 nan 8.230 nan 0.000 0.452 150 G N -0.879 107.948 108.800 0.045 0.000 2.131 150 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.223 150 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.223 150 G C -0.261 174.680 174.900 0.068 0.000 0.990 150 G CA -0.249 44.873 45.100 0.037 0.000 0.671 150 G HN 0.256 nan 8.290 nan 0.000 0.521 151 Y N 0.756 120.999 120.300 -0.095 0.000 2.429 151 Y HA 0.586 5.137 4.550 0.001 0.000 0.342 151 Y C 0.420 176.261 175.900 -0.098 0.000 1.004 151 Y CA -0.585 57.420 58.100 -0.158 0.000 1.075 151 Y CB 1.442 39.693 38.460 -0.349 0.000 1.214 151 Y HN 0.842 nan 8.280 nan 0.000 0.455 152 Q N 2.544 121.974 119.800 -0.616 0.000 2.915 152 Q HA 0.169 4.508 4.340 -0.002 0.000 0.355 152 Q C -0.716 175.141 176.000 -0.238 0.000 1.480 152 Q CA 1.770 57.205 55.803 -0.614 0.000 0.654 152 Q CB -0.369 27.551 28.738 -1.363 0.000 1.365 152 Q HN 1.148 nan 8.270 nan 0.000 0.605 153 G N 0.000 108.722 108.800 -0.130 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 153 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925