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 1mob_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKGGVTVL 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 0.000 176.309 176.300 0.016 0.000 1.140 0 M CA 0.000 55.304 55.300 0.007 0.000 0.988 0 M CB 0.000 32.601 32.600 0.002 0.000 1.302 1 V N 1.212 121.129 119.914 0.005 0.000 2.789 1 V HA 0.460 4.579 4.120 -0.001 0.000 0.300 1 V C -1.231 174.851 176.094 -0.020 0.000 1.184 1 V CA -0.590 61.724 62.300 0.022 0.000 0.930 1 V CB 1.906 33.742 31.823 0.021 0.000 1.041 1 V HN 0.715 nan 8.190 nan 0.000 0.430 2 L N 3.562 124.762 121.223 -0.037 0.000 2.375 2 L HA 0.614 4.953 4.340 -0.001 0.000 0.271 2 L C 0.962 177.773 176.870 -0.099 0.000 1.107 2 L CA 0.716 55.405 54.840 -0.252 0.000 0.806 2 L CB 1.793 43.314 42.059 -0.897 0.000 1.146 2 L HN 0.956 nan 8.230 nan 0.000 0.447 3 S N 0.770 116.404 115.700 -0.110 0.000 2.632 3 S HA 0.169 4.638 4.470 -0.001 0.000 0.267 3 S C 0.970 175.618 174.600 0.081 0.000 1.276 3 S CA -0.322 57.881 58.200 0.005 0.000 0.998 3 S CB 0.971 64.163 63.200 -0.013 0.000 0.953 3 S HN 0.629 nan 8.310 nan 0.000 0.547 4 E N 1.607 121.897 120.200 0.149 0.000 2.118 4 E HA -0.052 4.297 4.350 -0.001 0.000 0.195 4 E C 1.953 178.645 176.600 0.154 0.000 0.992 4 E CA 1.921 58.448 56.400 0.212 0.000 0.804 4 E CB -1.119 28.668 29.700 0.145 0.000 0.741 4 E HN 0.864 nan 8.360 nan 0.000 0.458 5 G N -0.158 108.684 108.800 0.070 0.000 2.443 5 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.219 5 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.219 5 G C 1.371 176.283 174.900 0.020 0.000 1.131 5 G CA 0.670 45.796 45.100 0.043 0.000 0.775 5 G HN 0.336 nan 8.290 nan 0.000 0.547 6 E N -0.524 119.650 120.200 -0.043 0.000 2.072 6 E HA -0.076 4.273 4.350 -0.001 0.000 0.190 6 E C 2.114 178.648 176.600 -0.109 0.000 0.982 6 E CA 0.390 56.712 56.400 -0.130 0.000 0.803 6 E CB -0.158 29.384 29.700 -0.264 0.000 0.755 6 E HN 0.687 nan 8.360 nan 0.000 0.453 7 W N 1.735 123.059 121.300 0.039 0.000 2.363 7 W HA -0.170 4.489 4.660 -0.001 0.000 0.296 7 W C 2.418 178.974 176.519 0.062 0.000 1.212 7 W CA 0.580 57.953 57.345 0.047 0.000 1.260 7 W CB 0.075 29.559 29.460 0.040 0.000 1.131 7 W HN 0.129 nan 8.180 nan 0.000 0.530 8 Q N 0.119 120.075 119.800 0.260 0.000 2.084 8 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 8 Q C 2.170 178.281 176.000 0.185 0.000 0.978 8 Q CA 1.509 57.425 55.803 0.189 0.000 0.844 8 Q CB -0.619 28.187 28.738 0.112 0.000 0.898 8 Q HN 0.411 nan 8.270 nan 0.000 0.426 9 L N -0.286 121.021 121.223 0.140 0.000 2.093 9 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 9 L C 2.312 179.319 176.870 0.228 0.000 1.085 9 L CA 0.605 55.538 54.840 0.155 0.000 0.755 9 L CB -0.285 41.820 42.059 0.076 0.000 0.904 9 L HN 0.070 nan 8.230 nan 0.000 0.435 10 V N -0.089 119.951 119.914 0.210 0.000 2.307 10 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 10 V C 2.237 178.515 176.094 0.307 0.000 1.045 10 V CA 1.545 63.998 62.300 0.254 0.000 1.024 10 V CB -0.283 31.671 31.823 0.218 0.000 0.651 10 V HN 0.349 nan 8.190 nan 0.000 0.449 11 L N -0.614 120.793 121.223 0.306 0.000 2.376 11 L HA -0.118 4.221 4.340 -0.001 0.000 0.219 11 L C 2.441 179.456 176.870 0.242 0.000 1.133 11 L CA 1.231 56.238 54.840 0.277 0.000 0.816 11 L CB -0.626 41.569 42.059 0.227 0.000 0.933 11 L HN 0.486 nan 8.230 nan 0.000 0.449 12 H N 0.016 119.172 119.070 0.142 0.000 2.343 12 H HA -0.098 4.457 4.556 -0.002 0.000 0.303 12 H C 2.005 177.364 175.328 0.052 0.000 1.068 12 H CA 1.765 57.864 56.048 0.086 0.000 1.359 12 H CB 0.046 29.855 29.762 0.080 0.000 1.402 12 H HN 0.045 nan 8.280 nan 0.000 0.515 13 V N -0.292 119.649 119.914 0.044 0.000 2.295 13 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 13 V C 2.499 178.447 176.094 -0.243 0.000 1.049 13 V CA 1.835 64.059 62.300 -0.126 0.000 1.024 13 V CB -1.230 30.626 31.823 0.055 0.000 0.648 13 V HN 0.562 nan 8.190 nan 0.000 0.447 14 W N 1.224 122.426 121.300 -0.163 0.000 2.321 14 W HA -0.279 4.380 4.660 -0.001 0.000 0.306 14 W C 2.576 178.967 176.519 -0.212 0.000 1.217 14 W CA 2.527 59.766 57.345 -0.176 0.000 1.257 14 W CB -0.215 29.202 29.460 -0.072 0.000 1.145 14 W HN 0.370 nan 8.180 nan 0.000 0.509 15 A N 0.409 123.151 122.820 -0.131 0.000 2.076 15 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 15 A C 1.946 179.348 177.584 -0.303 0.000 1.160 15 A CA 1.591 53.526 52.037 -0.170 0.000 0.653 15 A CB -0.473 18.475 19.000 -0.086 0.000 0.801 15 A HN 0.115 nan 8.150 nan 0.000 0.455 16 K N -0.470 119.666 120.400 -0.441 0.000 2.044 16 K HA 0.042 4.361 4.320 -0.001 0.000 0.204 16 K C 1.984 178.266 176.600 -0.530 0.000 1.049 16 K CA 1.097 57.112 56.287 -0.455 0.000 0.945 16 K CB -1.147 30.964 32.500 -0.649 0.000 0.724 16 K HN 0.302 nan 8.250 nan 0.000 0.440 17 V N 2.534 121.926 119.914 -0.870 0.000 2.282 17 V HA -0.259 3.860 4.120 -0.001 0.000 0.249 17 V C 2.179 177.734 176.094 -0.899 0.000 1.057 17 V CA 1.863 63.397 62.300 -1.277 0.000 1.032 17 V CB -0.486 30.357 31.823 -1.634 0.000 0.645 17 V HN 0.400 nan 8.190 nan 0.000 0.447 18 E N -0.017 119.754 120.200 -0.716 0.000 2.209 18 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 18 E C 2.260 178.728 176.600 -0.220 0.000 0.993 18 E CA 1.150 57.311 56.400 -0.398 0.000 0.819 18 E CB -0.320 29.227 29.700 -0.256 0.000 0.745 18 E HN 0.645 nan 8.360 nan 0.000 0.477 19 A N 1.348 124.054 122.820 -0.189 0.000 2.024 19 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 19 A C 1.330 178.891 177.584 -0.040 0.000 1.164 19 A CA 1.495 53.480 52.037 -0.087 0.000 0.643 19 A CB 0.126 19.093 19.000 -0.055 0.000 0.806 19 A HN 0.117 nan 8.150 nan 0.000 0.451 20 D N -1.372 119.020 120.400 -0.014 0.000 2.849 20 D HA 0.312 4.952 4.640 -0.001 0.000 0.314 20 D C 0.822 177.190 176.300 0.114 0.000 1.210 20 D CA -0.196 53.846 54.000 0.070 0.000 0.756 20 D CB 0.117 40.989 40.800 0.120 0.000 1.222 20 D HN -0.079 nan 8.370 nan 0.000 0.521 21 V N 1.039 120.939 119.914 -0.024 0.000 2.324 21 V HA -0.265 3.854 4.120 -0.001 0.000 0.250 21 V C 2.574 178.685 176.094 0.029 0.000 1.060 21 V CA 2.357 64.631 62.300 -0.043 0.000 1.042 21 V CB -0.718 31.073 31.823 -0.054 0.000 0.650 21 V HN 0.516 nan 8.190 nan 0.000 0.450 22 A N 0.426 123.261 122.820 0.025 0.000 1.898 22 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 22 A C 2.444 180.033 177.584 0.008 0.000 1.181 22 A CA 1.800 53.847 52.037 0.016 0.000 0.620 22 A CB -1.213 17.789 19.000 0.003 0.000 0.819 22 A HN 0.526 nan 8.150 nan 0.000 0.442 23 G N -1.216 107.585 108.800 0.001 0.000 2.422 23 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 23 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 23 G C 1.364 176.209 174.900 -0.091 0.000 1.146 23 G CA 1.331 46.393 45.100 -0.064 0.000 0.769 23 G HN 0.684 nan 8.290 nan 0.000 0.547 24 H N 0.177 119.199 119.070 -0.081 0.000 2.293 24 H HA 0.021 4.577 4.556 -0.002 0.000 0.300 24 H C 2.883 178.172 175.328 -0.065 0.000 1.082 24 H CA 1.546 57.544 56.048 -0.083 0.000 1.308 24 H CB -0.487 29.199 29.762 -0.127 0.000 1.375 24 H HN 0.333 nan 8.280 nan 0.000 0.495 25 G N 0.137 108.986 108.800 0.081 0.000 2.469 25 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.219 25 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.219 25 G C 1.501 176.378 174.900 -0.038 0.000 1.150 25 G CA 0.983 46.101 45.100 0.029 0.000 0.763 25 G HN 0.413 nan 8.290 nan 0.000 0.561 26 Q N -0.089 119.677 119.800 -0.056 0.000 2.030 26 Q HA -0.122 4.218 4.340 -0.001 0.000 0.204 26 Q C 2.364 178.296 176.000 -0.113 0.000 0.986 26 Q CA 1.499 57.244 55.803 -0.098 0.000 0.843 26 Q CB -0.157 28.526 28.738 -0.092 0.000 0.904 26 Q HN 0.339 nan 8.270 nan 0.000 0.420 27 D N 0.533 120.875 120.400 -0.097 0.000 2.103 27 D HA -0.175 4.464 4.640 -0.001 0.000 0.190 27 D C 1.823 178.068 176.300 -0.091 0.000 0.997 27 D CA 1.147 55.090 54.000 -0.094 0.000 0.833 27 D CB -0.291 40.445 40.800 -0.106 0.000 0.961 27 D HN 0.209 nan 8.370 nan 0.000 0.447 28 I N 0.320 120.854 120.570 -0.061 0.000 2.208 28 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 28 I C 2.385 178.391 176.117 -0.185 0.000 1.097 28 I CA 0.812 62.077 61.300 -0.059 0.000 1.363 28 I CB -0.163 37.847 38.000 0.018 0.000 1.051 28 I HN 0.030 nan 8.210 nan 0.000 0.413 29 L N 0.013 121.067 121.223 -0.281 0.000 2.109 29 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 29 L C 2.487 178.868 176.870 -0.816 0.000 1.086 29 L CA 1.170 55.625 54.840 -0.642 0.000 0.760 29 L CB -0.329 41.383 42.059 -0.579 0.000 0.910 29 L HN 0.196 nan 8.230 nan 0.000 0.437 30 I N 0.110 120.449 120.570 -0.386 0.000 2.361 30 I HA -0.299 3.871 4.170 -0.001 0.000 0.251 30 I C 2.780 178.782 176.117 -0.192 0.000 1.133 30 I CA 1.183 62.358 61.300 -0.208 0.000 1.413 30 I CB -0.203 37.734 38.000 -0.104 0.000 1.073 30 I HN 0.284 nan 8.210 nan 0.000 0.424 31 R N 1.439 121.815 120.500 -0.206 0.000 2.090 31 R HA -0.161 4.178 4.340 -0.001 0.000 0.228 31 R C 2.215 178.404 176.300 -0.184 0.000 1.110 31 R CA 1.318 57.308 56.100 -0.184 0.000 0.973 31 R CB -0.616 29.582 30.300 -0.169 0.000 0.869 31 R HN 0.263 nan 8.270 nan 0.000 0.440 32 L N -0.054 121.033 121.223 -0.226 0.000 2.046 32 L HA 0.010 4.350 4.340 -0.001 0.000 0.208 32 L C 1.478 178.334 176.870 -0.022 0.000 1.077 32 L CA 1.697 56.464 54.840 -0.123 0.000 0.747 32 L CB -0.418 41.529 42.059 -0.187 0.000 0.896 32 L HN 0.162 nan 8.230 nan 0.000 0.432 33 F N -0.126 119.826 119.950 0.004 0.000 2.456 33 F HA 0.017 4.543 4.527 -0.002 0.000 0.298 33 F C 2.323 178.094 175.800 -0.049 0.000 1.104 33 F CA 0.564 58.563 58.000 -0.002 0.000 1.435 33 F CB -0.907 38.086 39.000 -0.012 0.000 1.078 33 F HN 0.083 nan 8.300 nan 0.000 0.546 34 K N -0.187 120.242 120.400 0.049 0.000 2.044 34 K HA -0.041 4.278 4.320 -0.001 0.000 0.204 34 K C 2.218 178.751 176.600 -0.113 0.000 1.049 34 K CA 1.318 57.589 56.287 -0.027 0.000 0.945 34 K CB -0.361 32.096 32.500 -0.073 0.000 0.724 34 K HN 0.096 nan 8.250 nan 0.000 0.440 35 S N 0.062 115.630 115.700 -0.220 0.000 2.383 35 S HA -0.079 4.391 4.470 -0.001 0.000 0.227 35 S C 0.590 174.813 174.600 -0.629 0.000 1.026 35 S CA 0.919 58.833 58.200 -0.477 0.000 0.981 35 S CB -0.064 62.749 63.200 -0.643 0.000 0.818 35 S HN 0.317 nan 8.310 nan 0.000 0.472 36 H N -0.346 118.622 119.070 -0.170 0.000 2.380 36 H HA 0.251 4.806 4.556 -0.001 0.000 0.231 36 H C -2.317 172.992 175.328 -0.032 0.000 1.415 36 H CA -1.715 54.211 56.048 -0.204 0.000 1.433 36 H CB 0.706 30.198 29.762 -0.451 0.000 1.544 36 H HN 0.181 nan 8.280 nan 0.000 0.503 37 P HA -0.258 nan 4.420 nan 0.000 0.217 37 P C 1.812 179.174 177.300 0.104 0.000 1.151 37 P CA 1.396 64.554 63.100 0.098 0.000 0.849 37 P CB 0.393 32.121 31.700 0.048 0.000 0.787 38 E N 0.161 120.427 120.200 0.110 0.000 2.171 38 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 38 E C 1.502 178.165 176.600 0.106 0.000 0.997 38 E CA 2.365 58.843 56.400 0.130 0.000 0.810 38 E CB -1.957 27.865 29.700 0.202 0.000 0.738 38 E HN 0.359 nan 8.360 nan 0.000 0.467 39 T N -0.239 114.322 114.554 0.013 0.000 2.929 39 T HA -0.129 4.220 4.350 -0.001 0.000 0.271 39 T C 1.957 176.826 174.700 0.283 0.000 1.085 39 T CA 1.131 63.234 62.100 0.005 0.000 1.125 39 T CB -0.384 68.522 68.868 0.064 0.000 0.874 39 T HN 0.142 nan 8.240 nan 0.000 0.494 40 L N 1.447 122.747 121.223 0.128 0.000 2.131 40 L HA 0.064 4.403 4.340 -0.001 0.000 0.210 40 L C 2.407 179.295 176.870 0.030 0.000 1.092 40 L CA 1.597 56.319 54.840 -0.197 0.000 0.759 40 L CB -0.807 41.029 42.059 -0.371 0.000 0.903 40 L HN 0.276 nan 8.230 nan 0.000 0.435 41 E N -0.534 119.708 120.200 0.070 0.000 2.160 41 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 41 E C 1.677 178.313 176.600 0.060 0.000 0.991 41 E CA 0.919 57.361 56.400 0.070 0.000 0.810 41 E CB -0.057 29.699 29.700 0.093 0.000 0.742 41 E HN 0.381 nan 8.360 nan 0.000 0.466 42 K N 0.111 120.561 120.400 0.083 0.000 2.519 42 K HA -0.048 4.271 4.320 -0.001 0.000 0.196 42 K C -0.112 176.283 176.600 -0.342 0.000 1.041 42 K CA 0.564 56.800 56.287 -0.085 0.000 0.954 42 K CB -0.078 32.367 32.500 -0.093 0.000 0.774 42 K HN 0.063 nan 8.250 nan 0.000 0.480 43 F N 0.565 120.436 119.950 -0.132 0.000 2.325 43 F HA 0.131 4.657 4.527 -0.001 0.000 0.369 43 F C 0.971 176.580 175.800 -0.319 0.000 1.095 43 F CA -0.852 56.950 58.000 -0.331 0.000 1.082 43 F CB 1.364 39.998 39.000 -0.610 0.000 1.289 43 F HN -0.159 nan 8.300 nan 0.000 0.462 44 D N 1.009 121.323 120.400 -0.144 0.000 2.264 44 D HA -0.121 4.518 4.640 -0.001 0.000 0.208 44 D C 2.122 178.372 176.300 -0.082 0.000 0.966 44 D CA 1.078 55.027 54.000 -0.085 0.000 0.864 44 D CB 0.178 40.932 40.800 -0.076 0.000 0.933 44 D HN 0.513 nan 8.370 nan 0.000 0.499 45 R N -0.720 119.663 120.500 -0.195 0.000 2.317 45 R HA 0.095 4.434 4.340 -0.001 0.000 0.208 45 R C 0.356 176.725 176.300 0.115 0.000 0.914 45 R CA 0.479 56.525 56.100 -0.090 0.000 1.060 45 R CB 0.005 30.274 30.300 -0.052 0.000 1.015 45 R HN 0.114 nan 8.270 nan 0.000 0.498 46 F N 0.210 120.283 119.950 0.204 0.000 2.747 46 F HA 0.401 4.927 4.527 -0.002 0.000 0.305 46 F C 1.699 177.495 175.800 -0.006 0.000 1.065 46 F CA -1.364 56.700 58.000 0.108 0.000 1.230 46 F CB -0.413 38.515 39.000 -0.119 0.000 1.027 46 F HN -0.206 nan 8.300 nan 0.000 0.607 47 K N 0.815 121.305 120.400 0.150 0.000 2.229 47 K HA -0.307 4.012 4.320 -0.001 0.000 0.213 47 K C 1.895 178.517 176.600 0.036 0.000 1.038 47 K CA 2.486 58.814 56.287 0.068 0.000 0.936 47 K CB -0.387 32.172 32.500 0.099 0.000 0.771 47 K HN 0.507 nan 8.250 nan 0.000 0.480 48 H N -0.456 118.631 119.070 0.029 0.000 2.547 48 H HA 0.076 4.631 4.556 -0.001 0.000 0.266 48 H C 0.119 175.459 175.328 0.020 0.000 0.988 48 H CA 0.052 56.113 56.048 0.021 0.000 1.147 48 H CB -0.891 28.886 29.762 0.025 0.000 1.365 48 H HN 0.108 nan 8.280 nan 0.000 0.589 49 L N 1.863 122.699 121.223 -0.645 0.000 2.477 49 L HA 0.079 4.419 4.340 -0.001 0.000 0.272 49 L C 1.210 177.966 176.870 -0.189 0.000 1.157 49 L CA 0.045 54.642 54.840 -0.404 0.000 0.889 49 L CB 0.757 42.637 42.059 -0.298 0.000 1.158 49 L HN 0.072 nan 8.230 nan 0.000 0.473 50 K N 1.065 121.388 120.400 -0.128 0.000 2.314 50 K HA 0.059 4.378 4.320 -0.001 0.000 0.198 50 K C 0.669 177.239 176.600 -0.050 0.000 1.045 50 K CA 0.652 56.898 56.287 -0.068 0.000 0.988 50 K CB 0.218 32.693 32.500 -0.042 0.000 0.783 50 K HN 0.812 nan 8.250 nan 0.000 0.484 51 T N -2.970 111.553 114.554 -0.052 0.000 2.865 51 T HA 0.183 4.533 4.350 -0.001 0.000 0.294 51 T C 0.695 175.373 174.700 -0.036 0.000 1.119 51 T CA -0.932 61.147 62.100 -0.036 0.000 1.007 51 T CB 2.266 71.116 68.868 -0.030 0.000 1.225 51 T HN 0.043 nan 8.240 nan 0.000 0.515 52 E N 0.215 120.398 120.200 -0.027 0.000 2.153 52 E HA -0.105 4.244 4.350 -0.001 0.000 0.194 52 E C 2.135 178.713 176.600 -0.037 0.000 0.988 52 E CA 1.261 57.644 56.400 -0.028 0.000 0.811 52 E CB -0.443 29.240 29.700 -0.029 0.000 0.746 52 E HN 0.744 nan 8.360 nan 0.000 0.466 53 A N 0.987 123.786 122.820 -0.035 0.000 1.898 53 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 53 A C 1.889 179.449 177.584 -0.040 0.000 1.181 53 A CA 1.453 53.469 52.037 -0.035 0.000 0.620 53 A CB -0.371 18.613 19.000 -0.028 0.000 0.819 53 A HN 0.290 nan 8.150 nan 0.000 0.442 54 E N -0.595 119.578 120.200 -0.045 0.000 2.150 54 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 54 E C 2.076 178.632 176.600 -0.072 0.000 0.985 54 E CA 1.242 57.610 56.400 -0.054 0.000 0.814 54 E CB -0.247 29.411 29.700 -0.070 0.000 0.752 54 E HN 0.670 nan 8.360 nan 0.000 0.466 55 M N 0.406 119.961 119.600 -0.074 0.000 2.099 55 M HA -0.147 4.332 4.480 -0.001 0.000 0.262 55 M C 2.232 178.475 176.300 -0.096 0.000 1.067 55 M CA 1.318 56.563 55.300 -0.093 0.000 1.124 55 M CB -0.200 32.373 32.600 -0.045 0.000 1.353 55 M HN -0.150 nan 8.290 nan 0.000 0.410 56 K N 0.659 121.016 120.400 -0.072 0.000 2.152 56 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 56 K C 1.668 178.230 176.600 -0.063 0.000 1.048 56 K CA 1.537 57.784 56.287 -0.068 0.000 0.933 56 K CB -0.213 32.254 32.500 -0.055 0.000 0.721 56 K HN 0.348 nan 8.250 nan 0.000 0.447 57 A N -0.240 122.547 122.820 -0.055 0.000 2.275 57 A HA 0.088 4.407 4.320 -0.001 0.000 0.212 57 A C 0.616 178.175 177.584 -0.042 0.000 1.201 57 A CA 0.061 52.073 52.037 -0.041 0.000 0.843 57 A CB 0.055 19.038 19.000 -0.028 0.000 0.873 57 A HN 0.170 nan 8.150 nan 0.000 0.492 58 S N -0.451 115.208 115.700 -0.069 0.000 2.457 58 S HA 0.334 4.803 4.470 -0.001 0.000 0.289 58 S C 0.672 175.228 174.600 -0.074 0.000 1.163 58 S CA -0.273 57.889 58.200 -0.063 0.000 1.078 58 S CB 1.325 64.467 63.200 -0.097 0.000 0.987 58 S HN 0.344 nan 8.310 nan 0.000 0.482 59 E N 3.336 123.521 120.200 -0.025 0.000 2.152 59 E HA -0.074 4.275 4.350 -0.001 0.000 0.192 59 E C 1.076 177.673 176.600 -0.005 0.000 0.983 59 E CA 1.515 57.906 56.400 -0.015 0.000 0.818 59 E CB 0.016 29.723 29.700 0.011 0.000 0.758 59 E HN 0.787 nan 8.360 nan 0.000 0.467 60 D N 0.242 120.663 120.400 0.035 0.000 2.097 60 D HA -0.180 4.459 4.640 -0.001 0.000 0.195 60 D C 2.081 178.369 176.300 -0.021 0.000 0.989 60 D CA 0.825 54.901 54.000 0.126 0.000 0.827 60 D CB -0.284 40.715 40.800 0.333 0.000 0.966 60 D HN 0.241 nan 8.370 nan 0.000 0.456 61 L N 1.032 121.974 121.223 -0.468 0.000 2.042 61 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 61 L C 2.392 179.073 176.870 -0.316 0.000 1.076 61 L CA 1.622 55.936 54.840 -0.877 0.000 0.749 61 L CB -0.103 41.445 42.059 -0.852 0.000 0.893 61 L HN -0.087 nan 8.230 nan 0.000 0.432 62 K N -0.098 120.196 120.400 -0.176 0.000 2.057 62 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 62 K C 2.089 178.677 176.600 -0.021 0.000 1.049 62 K CA 1.524 57.760 56.287 -0.084 0.000 0.931 62 K CB -0.025 32.439 32.500 -0.060 0.000 0.714 62 K HN 0.246 nan 8.250 nan 0.000 0.440 63 K N -0.424 119.983 120.400 0.013 0.000 2.057 63 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 63 K C 2.200 178.864 176.600 0.106 0.000 1.049 63 K CA 1.400 57.727 56.287 0.066 0.000 0.931 63 K CB -0.302 32.255 32.500 0.096 0.000 0.714 63 K HN 0.382 nan 8.250 nan 0.000 0.440 64 G N 0.614 109.502 108.800 0.147 0.000 2.422 64 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 64 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 64 G C 1.527 176.521 174.900 0.157 0.000 1.140 64 G CA 0.894 46.131 45.100 0.230 0.000 0.775 64 G HN 0.419 nan 8.290 nan 0.000 0.545 65 G N 0.363 109.202 108.800 0.065 0.000 2.408 65 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.217 65 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.217 65 G C 1.731 176.679 174.900 0.079 0.000 1.150 65 G CA 1.031 46.163 45.100 0.053 0.000 0.776 65 G HN 0.303 nan 8.290 nan 0.000 0.542 66 V N 0.996 120.951 119.914 0.069 0.000 2.343 66 V HA -0.177 3.942 4.120 -0.001 0.000 0.247 66 V C 3.164 179.316 176.094 0.095 0.000 1.051 66 V CA 2.343 64.686 62.300 0.071 0.000 1.036 66 V CB -0.742 31.114 31.823 0.055 0.000 0.654 66 V HN 0.385 nan 8.190 nan 0.000 0.451 67 T N -0.269 114.353 114.554 0.113 0.000 2.746 67 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 67 T C 1.926 176.709 174.700 0.138 0.000 1.039 67 T CA 1.635 63.812 62.100 0.128 0.000 1.142 67 T CB -0.188 68.772 68.868 0.153 0.000 0.866 67 T HN 0.279 nan 8.240 nan 0.000 0.444 68 V N 1.435 121.442 119.914 0.156 0.000 2.307 68 V HA -0.089 4.030 4.120 -0.001 0.000 0.245 68 V C 2.497 178.665 176.094 0.122 0.000 1.045 68 V CA 1.449 63.840 62.300 0.153 0.000 1.024 68 V CB -0.598 31.332 31.823 0.178 0.000 0.651 68 V HN 0.437 nan 8.190 nan 0.000 0.449 69 L N -0.457 120.855 121.223 0.147 0.000 2.056 69 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 69 L C 2.632 179.640 176.870 0.231 0.000 1.078 69 L CA 1.924 56.899 54.840 0.224 0.000 0.749 69 L CB -1.099 41.087 42.059 0.212 0.000 0.901 69 L HN 0.375 nan 8.230 nan 0.000 0.433 70 T N 0.173 114.820 114.554 0.155 0.000 2.708 70 T HA -0.186 4.164 4.350 -0.001 0.000 0.266 70 T C 2.034 176.788 174.700 0.091 0.000 1.037 70 T CA 1.407 63.586 62.100 0.133 0.000 1.146 70 T CB -0.269 68.656 68.868 0.096 0.000 0.865 70 T HN 0.444 nan 8.240 nan 0.000 0.435 71 A N 1.197 124.059 122.820 0.069 0.000 1.902 71 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 71 A C 2.252 179.798 177.584 -0.063 0.000 1.181 71 A CA 1.300 53.351 52.037 0.024 0.000 0.623 71 A CB -0.802 18.226 19.000 0.047 0.000 0.818 71 A HN 0.395 nan 8.150 nan 0.000 0.443 72 L N 0.105 121.264 121.223 -0.107 0.000 2.017 72 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 72 L C 2.417 179.060 176.870 -0.379 0.000 1.073 72 L CA 2.328 56.981 54.840 -0.313 0.000 0.745 72 L CB -1.124 40.742 42.059 -0.321 0.000 0.894 72 L HN 0.299 nan 8.230 nan 0.000 0.432 73 G N -1.149 107.545 108.800 -0.176 0.000 2.442 73 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.219 73 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.219 73 G C 1.561 176.363 174.900 -0.164 0.000 1.141 73 G CA 0.755 45.714 45.100 -0.234 0.000 0.763 73 G HN 0.631 nan 8.290 nan 0.000 0.554 74 A N 0.205 122.985 122.820 -0.067 0.000 2.014 74 A HA 0.198 4.517 4.320 -0.001 0.000 0.218 74 A C 2.319 179.858 177.584 -0.075 0.000 1.163 74 A CA 0.907 52.916 52.037 -0.046 0.000 0.652 74 A CB -0.206 18.791 19.000 -0.006 0.000 0.808 74 A HN 0.374 nan 8.150 nan 0.000 0.449 75 I N -0.580 119.920 120.570 -0.117 0.000 2.333 75 I HA -0.151 4.018 4.170 -0.001 0.000 0.246 75 I C 2.155 178.213 176.117 -0.099 0.000 1.106 75 I CA 0.738 61.991 61.300 -0.078 0.000 1.411 75 I CB -0.125 37.790 38.000 -0.141 0.000 1.082 75 I HN 0.247 nan 8.210 nan 0.000 0.420 76 L N 0.270 121.364 121.223 -0.216 0.000 2.201 76 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 76 L C 2.199 178.937 176.870 -0.221 0.000 1.105 76 L CA 1.306 56.045 54.840 -0.168 0.000 0.775 76 L CB -0.461 41.401 42.059 -0.328 0.000 0.913 76 L HN 0.151 nan 8.230 nan 0.000 0.440 77 K N -0.400 119.882 120.400 -0.196 0.000 2.366 77 K HA -0.062 4.258 4.320 -0.001 0.000 0.198 77 K C 1.826 178.294 176.600 -0.219 0.000 1.044 77 K CA 0.414 56.600 56.287 -0.169 0.000 0.973 77 K CB 0.188 32.636 32.500 -0.087 0.000 0.767 77 K HN 0.072 nan 8.250 nan 0.000 0.475 78 K N 0.824 121.100 120.400 -0.206 0.000 2.365 78 K HA -0.028 4.291 4.320 -0.001 0.000 0.199 78 K C 0.113 176.513 176.600 -0.334 0.000 1.045 78 K CA 0.575 56.750 56.287 -0.187 0.000 0.962 78 K CB 0.064 32.525 32.500 -0.065 0.000 0.759 78 K HN 0.066 nan 8.250 nan 0.000 0.469 79 K N -0.553 119.372 120.400 -0.791 0.000 3.125 79 K HA -0.228 4.091 4.320 -0.001 0.000 0.268 79 K C 0.629 176.675 176.600 -0.922 0.000 1.078 79 K CA 0.210 55.435 56.287 -1.770 0.000 0.775 79 K CB -1.808 29.878 32.500 -1.356 0.000 1.253 79 K HN 0.495 nan 8.250 nan 0.000 0.486 80 G N -0.467 108.071 108.800 -0.437 0.000 2.258 80 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.233 80 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.233 80 G C -0.089 174.434 174.900 -0.627 0.000 1.006 80 G CA 0.281 45.208 45.100 -0.290 0.000 0.620 80 G HN 0.526 nan 8.290 nan 0.000 0.511 81 H N 1.524 120.366 119.070 -0.378 0.000 2.768 81 H HA 0.413 4.968 4.556 -0.001 0.000 0.219 81 H C 1.470 176.643 175.328 -0.259 0.000 1.898 81 H CA 0.463 56.331 56.048 -0.301 0.000 1.313 81 H CB -0.491 29.157 29.762 -0.189 0.000 1.701 81 H HN 0.762 nan 8.280 nan 0.000 0.534 82 H N -0.846 118.257 119.070 0.055 0.000 2.542 82 H HA 0.115 4.670 4.556 -0.002 0.000 0.283 82 H C 0.481 175.836 175.328 0.046 0.000 1.059 82 H CA -0.101 55.970 56.048 0.039 0.000 1.162 82 H CB 0.511 30.295 29.762 0.036 0.000 1.539 82 H HN 0.306 nan 8.280 nan 0.000 0.543 83 E N 2.570 122.857 120.200 0.144 0.000 2.086 83 E HA -0.240 4.110 4.350 -0.001 0.000 0.205 83 E C 2.453 179.130 176.600 0.127 0.000 1.027 83 E CA 2.030 58.525 56.400 0.159 0.000 0.830 83 E CB -0.405 29.338 29.700 0.072 0.000 0.751 83 E HN 0.611 nan 8.360 nan 0.000 0.456 84 A N 0.632 123.507 122.820 0.091 0.000 1.969 84 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 84 A C 1.945 179.578 177.584 0.081 0.000 1.169 84 A CA 1.584 53.664 52.037 0.072 0.000 0.635 84 A CB -0.415 18.614 19.000 0.050 0.000 0.810 84 A HN 0.156 nan 8.150 nan 0.000 0.445 85 E N -0.569 119.691 120.200 0.100 0.000 2.204 85 E HA -0.069 4.280 4.350 -0.001 0.000 0.194 85 E C 1.620 178.277 176.600 0.094 0.000 0.989 85 E CA 0.588 57.042 56.400 0.090 0.000 0.824 85 E CB -0.186 29.569 29.700 0.092 0.000 0.756 85 E HN 0.440 nan 8.360 nan 0.000 0.477 86 L N 0.597 121.888 121.223 0.112 0.000 2.240 86 L HA -0.014 4.326 4.340 -0.001 0.000 0.211 86 L C 1.751 178.670 176.870 0.082 0.000 1.106 86 L CA 1.346 56.238 54.840 0.086 0.000 0.793 86 L CB -0.231 41.868 42.059 0.067 0.000 0.927 86 L HN -0.025 nan 8.230 nan 0.000 0.446 87 K N 0.030 120.480 120.400 0.083 0.000 1.987 87 K HA -0.180 4.139 4.320 -0.001 0.000 0.216 87 K C -0.359 176.287 176.600 0.076 0.000 1.051 87 K CA 2.085 58.416 56.287 0.074 0.000 0.942 87 K CB -1.314 31.223 32.500 0.062 0.000 0.722 87 K HN 0.280 nan 8.250 nan 0.000 0.444 88 P HA -0.202 nan 4.420 nan 0.000 0.216 88 P C 1.582 178.952 177.300 0.117 0.000 1.150 88 P CA 1.225 64.373 63.100 0.079 0.000 0.837 88 P CB -0.044 31.702 31.700 0.076 0.000 0.786 89 L N -0.281 121.018 121.223 0.127 0.000 1.994 89 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 89 L C 2.400 179.398 176.870 0.214 0.000 1.071 89 L CA 2.279 57.217 54.840 0.164 0.000 0.745 89 L CB -1.227 40.886 42.059 0.090 0.000 0.892 89 L HN -0.044 nan 8.230 nan 0.000 0.431 90 A N -0.819 122.100 122.820 0.164 0.000 2.019 90 A HA -0.285 4.034 4.320 -0.001 0.000 0.219 90 A C 2.175 179.878 177.584 0.198 0.000 1.164 90 A CA 1.820 54.014 52.037 0.261 0.000 0.644 90 A CB -0.491 18.630 19.000 0.201 0.000 0.805 90 A HN 0.663 nan 8.150 nan 0.000 0.449 91 Q N 0.246 120.109 119.800 0.105 0.000 2.083 91 Q HA -0.138 4.201 4.340 -0.001 0.000 0.198 91 Q C 2.220 178.182 176.000 -0.063 0.000 0.969 91 Q CA 2.002 57.807 55.803 0.003 0.000 0.838 91 Q CB -0.159 28.578 28.738 -0.002 0.000 0.900 91 Q HN 0.750 nan 8.270 nan 0.000 0.436 92 S N -0.863 114.833 115.700 -0.007 0.000 2.387 92 S HA -0.131 4.338 4.470 -0.001 0.000 0.226 92 S C 1.507 175.884 174.600 -0.370 0.000 1.026 92 S CA 1.047 59.109 58.200 -0.230 0.000 0.972 92 S CB -0.500 62.573 63.200 -0.210 0.000 0.814 92 S HN 0.486 nan 8.310 nan 0.000 0.477 93 H N 2.028 121.055 119.070 -0.072 0.000 2.389 93 H HA 0.352 4.907 4.556 -0.002 0.000 0.299 93 H C 2.435 177.582 175.328 -0.303 0.000 1.081 93 H CA 1.230 57.291 56.048 0.022 0.000 1.345 93 H CB -0.540 29.385 29.762 0.273 0.000 1.393 93 H HN 0.570 nan 8.280 nan 0.000 0.520 94 A N -0.392 122.160 122.820 -0.448 0.000 1.897 94 A HA -0.098 4.221 4.320 -0.001 0.000 0.215 94 A C 2.198 179.194 177.584 -0.981 0.000 1.181 94 A CA 1.872 53.196 52.037 -1.189 0.000 0.620 94 A CB -0.446 17.984 19.000 -0.950 0.000 0.821 94 A HN 0.428 nan 8.150 nan 0.000 0.443 95 T N -1.229 112.992 114.554 -0.556 0.000 3.033 95 T HA 0.058 4.407 4.350 -0.001 0.000 0.248 95 T C 1.891 176.366 174.700 -0.376 0.000 1.040 95 T CA 1.421 63.274 62.100 -0.412 0.000 1.133 95 T CB 0.105 68.809 68.868 -0.273 0.000 0.895 95 T HN 0.486 nan 8.240 nan 0.000 0.465 96 K N 0.415 120.542 120.400 -0.456 0.000 2.225 96 K HA 0.082 4.401 4.320 -0.001 0.000 0.204 96 K C 2.070 178.424 176.600 -0.411 0.000 1.047 96 K CA 0.743 56.756 56.287 -0.458 0.000 0.970 96 K CB -0.091 32.056 32.500 -0.588 0.000 0.939 96 K HN 0.221 nan 8.250 nan 0.000 0.472 97 H N 0.769 119.662 119.070 -0.295 0.000 2.384 97 H HA 0.232 4.787 4.556 -0.002 0.000 0.300 97 H C 0.053 175.233 175.328 -0.245 0.000 1.057 97 H CA 0.997 56.865 56.048 -0.299 0.000 1.370 97 H CB 0.104 29.605 29.762 -0.435 0.000 1.417 97 H HN 0.094 nan 8.280 nan 0.000 0.527 98 K N 0.315 120.586 120.400 -0.216 0.000 3.241 98 K HA -0.089 4.230 4.320 -0.001 0.000 0.270 98 K C -1.151 175.451 176.600 0.003 0.000 1.118 98 K CA 0.007 56.157 56.287 -0.229 0.000 0.792 98 K CB -1.214 31.184 32.500 -0.170 0.000 1.283 98 K HN 0.117 nan 8.250 nan 0.000 0.480 99 I N 1.797 122.429 120.570 0.103 0.000 2.291 99 I HA 0.183 4.352 4.170 -0.001 0.000 0.292 99 I C -1.639 174.651 176.117 0.288 0.000 1.064 99 I CA -2.687 58.734 61.300 0.201 0.000 1.269 99 I CB -0.305 37.929 38.000 0.390 0.000 1.418 99 I HN -0.008 nan 8.210 nan 0.000 0.485 100 P HA 0.117 nan 4.420 nan 0.000 0.269 100 P C 1.346 178.651 177.300 0.007 0.000 1.217 100 P CA -0.263 62.802 63.100 -0.059 0.000 0.783 100 P CB 1.328 32.800 31.700 -0.381 0.000 0.898 101 I N 0.288 120.842 120.570 -0.026 0.000 2.286 101 I HA -0.222 3.948 4.170 -0.001 0.000 0.248 101 I C 2.170 178.197 176.117 -0.149 0.000 1.115 101 I CA 1.685 62.919 61.300 -0.110 0.000 1.392 101 I CB -1.096 36.809 38.000 -0.158 0.000 1.065 101 I HN 0.432 nan 8.210 nan 0.000 0.418 102 K N 1.205 121.476 120.400 -0.216 0.000 2.089 102 K HA -0.240 4.080 4.320 -0.001 0.000 0.210 102 K C 2.080 178.374 176.600 -0.510 0.000 1.048 102 K CA 1.812 57.875 56.287 -0.373 0.000 0.926 102 K CB -0.484 31.793 32.500 -0.371 0.000 0.714 102 K HN 0.166 nan 8.250 nan 0.000 0.448 103 Y N 0.553 120.598 120.300 -0.425 0.000 2.242 103 Y HA -0.053 4.497 4.550 -0.001 0.000 0.291 103 Y C 1.970 177.831 175.900 -0.066 0.000 1.137 103 Y CA 0.772 58.720 58.100 -0.254 0.000 1.181 103 Y CB -0.473 38.000 38.460 0.022 0.000 0.989 103 Y HN 0.005 nan 8.280 nan 0.000 0.527 104 L N -0.571 120.725 121.223 0.122 0.000 2.093 104 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 104 L C 2.233 179.165 176.870 0.103 0.000 1.085 104 L CA 1.402 56.322 54.840 0.133 0.000 0.755 104 L CB -0.575 41.506 42.059 0.038 0.000 0.904 104 L HN 0.178 nan 8.230 nan 0.000 0.435 105 E N -0.148 120.052 120.200 0.001 0.000 2.077 105 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 105 E C 2.182 178.887 176.600 0.175 0.000 0.989 105 E CA 1.229 57.655 56.400 0.044 0.000 0.800 105 E CB -0.043 29.635 29.700 -0.036 0.000 0.746 105 E HN 0.281 nan 8.360 nan 0.000 0.452 106 F N 0.718 120.668 119.950 -0.001 0.000 2.069 106 F HA -0.179 4.347 4.527 -0.002 0.000 0.298 106 F C 2.355 178.187 175.800 0.053 0.000 1.113 106 F CA 0.702 58.653 58.000 -0.082 0.000 1.214 106 F CB -1.003 37.772 39.000 -0.375 0.000 0.978 106 F HN 0.048 nan 8.300 nan 0.000 0.474 107 I N -0.652 120.087 120.570 0.281 0.000 2.264 107 I HA -0.321 3.848 4.170 -0.001 0.000 0.248 107 I C 2.315 178.542 176.117 0.183 0.000 1.111 107 I CA 1.173 62.596 61.300 0.206 0.000 1.382 107 I CB -0.243 37.876 38.000 0.199 0.000 1.060 107 I HN 0.017 nan 8.210 nan 0.000 0.418 108 S N 0.158 115.972 115.700 0.191 0.000 2.400 108 S HA -0.273 4.196 4.470 -0.001 0.000 0.232 108 S C 1.792 176.497 174.600 0.176 0.000 1.025 108 S CA 1.676 59.979 58.200 0.172 0.000 0.993 108 S CB -0.278 63.022 63.200 0.167 0.000 0.808 108 S HN 0.553 nan 8.310 nan 0.000 0.478 109 E N 1.098 121.415 120.200 0.195 0.000 2.047 109 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 109 E C 2.160 178.869 176.600 0.181 0.000 0.987 109 E CA 0.913 57.429 56.400 0.193 0.000 0.799 109 E CB -0.254 29.581 29.700 0.224 0.000 0.752 109 E HN 0.470 nan 8.360 nan 0.000 0.449 110 A N 0.759 123.673 122.820 0.157 0.000 2.019 110 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 110 A C 2.092 179.763 177.584 0.145 0.000 1.164 110 A CA 0.989 53.093 52.037 0.111 0.000 0.644 110 A CB -0.520 18.508 19.000 0.048 0.000 0.805 110 A HN 0.330 nan 8.150 nan 0.000 0.449 111 I N -0.586 120.072 120.570 0.147 0.000 2.163 111 I HA -0.226 3.943 4.170 -0.001 0.000 0.240 111 I C 2.229 178.429 176.117 0.138 0.000 1.081 111 I CA 1.288 62.675 61.300 0.145 0.000 1.353 111 I CB -0.257 37.834 38.000 0.152 0.000 1.054 111 I HN 0.268 nan 8.210 nan 0.000 0.407 112 I N 0.093 120.772 120.570 0.181 0.000 2.335 112 I HA -0.359 3.811 4.170 -0.001 0.000 0.251 112 I C 2.558 178.812 176.117 0.229 0.000 1.129 112 I CA 1.472 62.912 61.300 0.233 0.000 1.402 112 I CB -0.466 37.711 38.000 0.295 0.000 1.069 112 I HN 0.336 nan 8.210 nan 0.000 0.424 113 H N 0.306 119.442 119.070 0.110 0.000 2.299 113 H HA -0.124 4.431 4.556 -0.002 0.000 0.302 113 H C 2.178 177.565 175.328 0.100 0.000 1.078 113 H CA 2.014 58.120 56.048 0.097 0.000 1.323 113 H CB -0.048 29.745 29.762 0.053 0.000 1.381 113 H HN 0.021 nan 8.280 nan 0.000 0.498 114 V N 0.996 121.016 119.914 0.177 0.000 2.295 114 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 114 V C 2.648 178.726 176.094 -0.026 0.000 1.049 114 V CA 1.747 64.092 62.300 0.074 0.000 1.024 114 V CB -0.599 31.283 31.823 0.097 0.000 0.648 114 V HN 0.450 nan 8.190 nan 0.000 0.447 115 L N -0.334 120.838 121.223 -0.084 0.000 2.083 115 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 115 L C 2.547 179.277 176.870 -0.234 0.000 1.083 115 L CA 2.379 57.077 54.840 -0.237 0.000 0.752 115 L CB -1.022 40.569 42.059 -0.779 0.000 0.899 115 L HN 0.528 nan 8.230 nan 0.000 0.433 116 H N 0.129 119.093 119.070 -0.177 0.000 2.321 116 H HA -0.123 4.433 4.556 -0.001 0.000 0.300 116 H C 2.421 177.724 175.328 -0.043 0.000 1.087 116 H CA 1.976 58.098 56.048 0.124 0.000 1.319 116 H CB 0.163 30.051 29.762 0.209 0.000 1.379 116 H HN 0.130 nan 8.280 nan 0.000 0.501 117 S N 0.524 116.154 115.700 -0.117 0.000 2.353 117 S HA -0.162 4.307 4.470 -0.001 0.000 0.222 117 S C 2.116 176.565 174.600 -0.253 0.000 1.035 117 S CA 1.543 59.617 58.200 -0.211 0.000 1.025 117 S CB -0.193 62.898 63.200 -0.181 0.000 0.902 117 S HN 0.460 nan 8.310 nan 0.000 0.440 118 R N 0.212 120.520 120.500 -0.321 0.000 2.090 118 R HA 0.041 4.380 4.340 -0.001 0.000 0.228 118 R C 0.262 176.138 176.300 -0.706 0.000 1.110 118 R CA 0.877 56.644 56.100 -0.555 0.000 0.973 118 R CB -0.107 29.737 30.300 -0.760 0.000 0.869 118 R HN 0.492 nan 8.270 nan 0.000 0.440 119 H N 0.097 119.126 119.070 -0.069 0.000 2.351 119 H HA 0.202 4.757 4.556 -0.002 0.000 0.232 119 H C -1.902 173.452 175.328 0.044 0.000 1.452 119 H CA -2.040 53.996 56.048 -0.019 0.000 1.236 119 H CB 0.965 30.710 29.762 -0.029 0.000 1.579 119 H HN 0.097 nan 8.280 nan 0.000 0.535 120 P HA -0.065 nan 4.420 nan 0.000 0.221 120 P C 1.752 179.096 177.300 0.073 0.000 1.150 120 P CA 0.944 64.042 63.100 -0.004 0.000 0.800 120 P CB 0.176 31.812 31.700 -0.106 0.000 0.787 121 G N -0.654 108.199 108.800 0.089 0.000 2.623 121 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.214 121 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.214 121 G C 1.408 176.399 174.900 0.152 0.000 1.138 121 G CA 0.198 45.356 45.100 0.097 0.000 0.794 121 G HN 0.221 nan 8.290 nan 0.000 0.535 122 N N -0.525 118.307 118.700 0.220 0.000 2.205 122 N HA 0.129 4.868 4.740 -0.001 0.000 0.201 122 N C -0.594 175.133 175.510 0.363 0.000 1.128 122 N CA -0.245 52.969 53.050 0.273 0.000 0.867 122 N CB 0.582 39.198 38.487 0.214 0.000 0.996 122 N HN 0.183 nan 8.380 nan 0.000 0.503 123 F N 1.590 121.612 119.950 0.120 0.000 2.664 123 F HA 0.481 5.007 4.527 -0.002 0.000 0.322 123 F C 0.993 176.862 175.800 0.116 0.000 1.324 123 F CA -1.194 56.883 58.000 0.127 0.000 1.154 123 F CB -0.087 39.006 39.000 0.155 0.000 1.236 123 F HN -0.205 nan 8.300 nan 0.000 0.532 124 G N 0.429 109.213 108.800 -0.026 0.000 2.588 124 G HA2 0.376 4.335 3.960 -0.001 0.000 0.278 124 G HA3 0.376 4.335 3.960 -0.001 0.000 0.278 124 G C 1.034 175.822 174.900 -0.187 0.000 1.307 124 G CA -0.021 45.042 45.100 -0.061 0.000 1.016 124 G HN 0.524 nan 8.290 nan 0.000 0.503 125 A N -0.269 122.482 122.820 -0.115 0.000 1.873 125 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 125 A C 2.053 179.542 177.584 -0.158 0.000 1.193 125 A CA 2.368 54.324 52.037 -0.135 0.000 0.629 125 A CB -0.689 18.267 19.000 -0.072 0.000 0.826 125 A HN 0.546 nan 8.150 nan 0.000 0.447 126 D N -0.095 120.239 120.400 -0.111 0.000 2.133 126 D HA -0.102 4.537 4.640 -0.001 0.000 0.195 126 D C 2.188 178.411 176.300 -0.127 0.000 0.997 126 D CA 1.660 55.600 54.000 -0.099 0.000 0.840 126 D CB -0.454 40.308 40.800 -0.062 0.000 0.947 126 D HN 0.455 nan 8.370 nan 0.000 0.452 127 A N 0.553 123.279 122.820 -0.157 0.000 1.930 127 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 127 A C 2.129 179.529 177.584 -0.306 0.000 1.175 127 A CA 1.671 53.627 52.037 -0.135 0.000 0.627 127 A CB -0.644 18.338 19.000 -0.030 0.000 0.815 127 A HN 0.270 nan 8.150 nan 0.000 0.443 128 Q N -0.479 118.905 119.800 -0.694 0.000 2.167 128 Q HA -0.069 4.271 4.340 -0.001 0.000 0.202 128 Q C 1.913 177.787 176.000 -0.209 0.000 0.970 128 Q CA 1.481 56.857 55.803 -0.712 0.000 0.855 128 Q CB -0.459 27.836 28.738 -0.739 0.000 0.911 128 Q HN 0.555 nan 8.270 nan 0.000 0.438 129 G N 0.211 108.907 108.800 -0.173 0.000 2.394 129 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.215 129 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.215 129 G C 1.453 176.303 174.900 -0.083 0.000 1.165 129 G CA 0.641 45.682 45.100 -0.098 0.000 0.784 129 G HN 0.470 nan 8.290 nan 0.000 0.535 130 A N 0.229 122.992 122.820 -0.094 0.000 1.972 130 A HA 0.014 4.333 4.320 -0.001 0.000 0.219 130 A C 2.284 179.818 177.584 -0.084 0.000 1.169 130 A CA 2.182 54.151 52.037 -0.113 0.000 0.635 130 A CB -0.310 18.630 19.000 -0.100 0.000 0.810 130 A HN 0.406 nan 8.150 nan 0.000 0.446 131 M N 0.413 120.031 119.600 0.030 0.000 2.200 131 M HA -0.044 4.435 4.480 -0.001 0.000 0.265 131 M C 1.648 177.997 176.300 0.081 0.000 1.066 131 M CA 2.025 57.396 55.300 0.118 0.000 1.127 131 M CB -0.710 32.105 32.600 0.358 0.000 1.379 131 M HN 0.502 nan 8.290 nan 0.000 0.420 132 N N 0.114 118.854 118.700 0.066 0.000 2.084 132 N HA -0.207 4.533 4.740 -0.001 0.000 0.190 132 N C 1.737 177.255 175.510 0.013 0.000 1.030 132 N CA 1.902 54.985 53.050 0.056 0.000 0.849 132 N CB -0.204 38.303 38.487 0.034 0.000 1.012 132 N HN 0.443 nan 8.380 nan 0.000 0.423 133 K N -0.433 119.944 120.400 -0.039 0.000 2.032 133 K HA -0.069 4.250 4.320 -0.001 0.000 0.209 133 K C 1.918 178.470 176.600 -0.081 0.000 1.048 133 K CA 1.337 57.580 56.287 -0.074 0.000 0.927 133 K CB -0.329 32.089 32.500 -0.137 0.000 0.712 133 K HN 0.313 nan 8.250 nan 0.000 0.441 134 A N 0.844 123.584 122.820 -0.133 0.000 1.933 134 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 134 A C 2.043 179.669 177.584 0.070 0.000 1.175 134 A CA 1.272 53.249 52.037 -0.099 0.000 0.628 134 A CB -0.492 18.444 19.000 -0.107 0.000 0.814 134 A HN 0.277 nan 8.150 nan 0.000 0.444 135 L N -0.951 120.313 121.223 0.068 0.000 2.131 135 L HA -0.123 4.216 4.340 -0.001 0.000 0.206 135 L C 2.537 179.503 176.870 0.160 0.000 1.087 135 L CA 1.152 56.078 54.840 0.143 0.000 0.767 135 L CB -0.523 41.610 42.059 0.123 0.000 0.917 135 L HN 0.456 nan 8.230 nan 0.000 0.441 136 E N 0.188 120.437 120.200 0.082 0.000 2.077 136 E HA -0.263 4.086 4.350 -0.001 0.000 0.193 136 E C 2.109 178.735 176.600 0.043 0.000 0.989 136 E CA 1.124 57.551 56.400 0.045 0.000 0.800 136 E CB -0.181 29.530 29.700 0.017 0.000 0.746 136 E HN 0.253 nan 8.360 nan 0.000 0.452 137 L N 0.934 122.201 121.223 0.074 0.000 2.042 137 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 137 L C 2.139 179.081 176.870 0.121 0.000 1.076 137 L CA 1.530 56.436 54.840 0.109 0.000 0.749 137 L CB -0.583 41.579 42.059 0.172 0.000 0.893 137 L HN 0.072 nan 8.230 nan 0.000 0.432 138 F N 0.603 120.532 119.950 -0.034 0.000 2.069 138 F HA -0.220 4.307 4.527 0.000 0.000 0.298 138 F C 2.586 178.292 175.800 -0.157 0.000 1.113 138 F CA 1.913 59.816 58.000 -0.162 0.000 1.214 138 F CB -0.514 38.403 39.000 -0.140 0.000 0.978 138 F HN 0.023 nan 8.300 nan 0.000 0.474 139 R N 0.360 120.634 120.500 -0.376 0.000 2.096 139 R HA -0.195 4.144 4.340 -0.001 0.000 0.235 139 R C 2.412 178.497 176.300 -0.358 0.000 1.127 139 R CA 1.730 57.536 56.100 -0.490 0.000 0.968 139 R CB -0.427 29.741 30.300 -0.221 0.000 0.861 139 R HN 0.379 nan 8.270 nan 0.000 0.440 140 K N 0.798 121.079 120.400 -0.198 0.000 2.057 140 K HA -0.160 4.159 4.320 -0.001 0.000 0.206 140 K C 1.147 177.663 176.600 -0.140 0.000 1.050 140 K CA 2.067 58.272 56.287 -0.136 0.000 0.935 140 K CB 0.030 32.495 32.500 -0.058 0.000 0.715 140 K HN -0.040 nan 8.250 nan 0.000 0.439 141 D N 0.663 120.989 120.400 -0.124 0.000 2.183 141 D HA -0.075 4.564 4.640 -0.001 0.000 0.203 141 D C 1.833 178.025 176.300 -0.181 0.000 0.969 141 D CA 0.691 54.645 54.000 -0.075 0.000 0.842 141 D CB 0.097 40.941 40.800 0.074 0.000 0.957 141 D HN 0.223 nan 8.370 nan 0.000 0.484 142 I N 0.612 120.954 120.570 -0.380 0.000 2.286 142 I HA -0.150 4.019 4.170 -0.001 0.000 0.245 142 I C 2.192 178.022 176.117 -0.478 0.000 1.104 142 I CA 0.598 61.612 61.300 -0.476 0.000 1.397 142 I CB -0.388 37.124 38.000 -0.814 0.000 1.072 142 I HN -0.079 nan 8.210 nan 0.000 0.417 143 A N 0.785 123.339 122.820 -0.443 0.000 1.933 143 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 143 A C 2.489 180.013 177.584 -0.101 0.000 1.175 143 A CA 1.810 53.656 52.037 -0.318 0.000 0.628 143 A CB -0.627 18.237 19.000 -0.226 0.000 0.814 143 A HN 0.442 nan 8.150 nan 0.000 0.444 144 A N -0.620 122.150 122.820 -0.084 0.000 1.969 144 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 144 A C 1.986 179.589 177.584 0.031 0.000 1.169 144 A CA 1.878 53.905 52.037 -0.016 0.000 0.635 144 A CB -0.254 18.737 19.000 -0.015 0.000 0.810 144 A HN 0.341 nan 8.150 nan 0.000 0.445 145 K N -0.699 119.720 120.400 0.032 0.000 2.097 145 K HA -0.032 4.287 4.320 -0.001 0.000 0.205 145 K C 1.653 178.377 176.600 0.206 0.000 1.050 145 K CA 1.013 57.358 56.287 0.096 0.000 0.938 145 K CB -0.776 31.779 32.500 0.090 0.000 0.718 145 K HN 0.524 nan 8.250 nan 0.000 0.442 146 Y N 1.619 121.934 120.300 0.024 0.000 2.114 146 Y HA -0.177 4.371 4.550 -0.003 0.000 0.282 146 Y C 2.112 178.055 175.900 0.072 0.000 1.165 146 Y CA 0.874 59.028 58.100 0.090 0.000 1.148 146 Y CB -0.494 38.049 38.460 0.138 0.000 0.972 146 Y HN 0.066 nan 8.280 nan 0.000 0.504 147 K N 0.342 120.860 120.400 0.197 0.000 2.063 147 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 147 K C 1.895 178.537 176.600 0.070 0.000 1.048 147 K CA 1.775 58.119 56.287 0.095 0.000 0.928 147 K CB -0.164 32.368 32.500 0.053 0.000 0.713 147 K HN 0.447 nan 8.250 nan 0.000 0.442 148 E N 0.276 120.518 120.200 0.070 0.000 2.204 148 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 148 E C 1.809 178.434 176.600 0.042 0.000 0.990 148 E CA 0.782 57.211 56.400 0.048 0.000 0.821 148 E CB 0.052 29.780 29.700 0.047 0.000 0.750 148 E HN 0.269 nan 8.360 nan 0.000 0.477 149 L N -1.105 120.151 121.223 0.055 0.000 2.509 149 L HA 0.160 4.500 4.340 -0.001 0.000 0.222 149 L C 1.398 178.272 176.870 0.007 0.000 1.123 149 L CA 0.467 55.320 54.840 0.021 0.000 0.856 149 L CB 0.358 42.419 42.059 0.003 0.000 0.985 149 L HN 0.273 nan 8.230 nan 0.000 0.456 150 G N -1.151 107.670 108.800 0.035 0.000 2.154 150 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.186 150 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.186 150 G C -0.268 174.678 174.900 0.076 0.000 1.000 150 G CA -0.475 44.645 45.100 0.032 0.000 0.664 150 G HN 0.163 nan 8.290 nan 0.000 0.513 151 Y N 1.259 121.498 120.300 -0.102 0.000 2.457 151 Y HA 0.604 5.155 4.550 0.002 0.000 0.333 151 Y C 1.337 177.194 175.900 -0.072 0.000 1.119 151 Y CA 0.268 58.276 58.100 -0.153 0.000 1.143 151 Y CB 0.933 39.181 38.460 -0.353 0.000 1.230 151 Y HN 0.480 nan 8.280 nan 0.000 0.469 152 Q N 2.108 121.617 119.800 -0.486 0.000 2.341 152 Q HA -0.335 4.005 4.340 -0.001 0.000 0.431 152 Q C 0.833 176.744 176.000 -0.147 0.000 0.591 152 Q CA 1.631 57.183 55.803 -0.419 0.000 0.966 152 Q CB -1.596 26.825 28.738 -0.529 0.000 2.454 152 Q HN 1.186 nan 8.270 nan 0.000 0.956 153 G N 0.000 108.754 108.800 -0.077 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925