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 3boy_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA EESTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.822 174.700 0.203 0.000 1.109 2 T CA 0.000 62.186 62.100 0.144 0.000 1.349 2 T CB 0.000 68.898 68.868 0.049 0.000 0.612 3 L N 3.005 124.256 121.223 0.047 0.000 2.499 3 L HA 0.208 4.526 4.340 -0.036 0.000 0.273 3 L C 0.804 177.640 176.870 -0.056 0.000 1.195 3 L CA -0.195 54.539 54.840 -0.178 0.000 0.882 3 L CB 0.104 42.026 42.059 -0.229 0.000 1.133 3 L HN 0.689 nan 8.230 nan 0.000 0.483 4 H N 2.893 121.895 119.070 -0.114 0.000 2.819 4 H HA 0.038 4.572 4.556 -0.036 0.000 0.303 4 H C 0.861 176.167 175.328 -0.036 0.000 1.058 4 H CA -0.074 55.948 56.048 -0.043 0.000 1.471 4 H CB 0.797 30.547 29.762 -0.019 0.000 1.480 4 H HN 0.484 nan 8.280 nan 0.000 0.517 5 K N 2.698 123.108 120.400 0.017 0.000 2.089 5 K HA -0.208 4.090 4.320 -0.036 0.000 0.210 5 K C 1.009 177.686 176.600 0.129 0.000 1.048 5 K CA 2.034 58.347 56.287 0.044 0.000 0.926 5 K CB 0.136 32.629 32.500 -0.012 0.000 0.714 5 K HN 0.726 nan 8.250 nan 0.000 0.448 6 E N -0.311 120.063 120.200 0.290 0.000 2.465 6 E HA 0.040 4.368 4.350 -0.036 0.000 0.191 6 E C 0.208 176.914 176.600 0.176 0.000 1.053 6 E CA 0.046 56.563 56.400 0.196 0.000 0.869 6 E CB 0.472 30.286 29.700 0.190 0.000 0.977 6 E HN 0.153 nan 8.360 nan 0.000 0.483 7 R N 0.627 121.244 120.500 0.195 0.000 2.668 7 R HA 0.222 4.540 4.340 -0.036 0.000 0.435 7 R C -0.331 176.095 176.300 0.210 0.000 1.059 7 R CA -0.267 56.010 56.100 0.295 0.000 1.073 7 R CB 0.636 31.044 30.300 0.179 0.000 1.401 7 R HN -0.151 nan 8.270 nan 0.000 0.590 8 R N 1.430 121.962 120.500 0.054 0.000 2.459 8 R HA 0.085 4.403 4.340 -0.036 0.000 0.301 8 R C 1.317 177.548 176.300 -0.116 0.000 1.286 8 R CA -0.019 56.052 56.100 -0.048 0.000 1.046 8 R CB 0.120 30.386 30.300 -0.057 0.000 1.071 8 R HN 0.281 nan 8.270 nan 0.000 0.512 9 I N 1.902 122.405 120.570 -0.111 0.000 2.248 9 I HA -0.254 3.895 4.170 -0.036 0.000 0.248 9 I C 1.876 177.884 176.117 -0.181 0.000 1.107 9 I CA 1.815 62.970 61.300 -0.242 0.000 1.373 9 I CB -0.002 37.992 38.000 -0.011 0.000 1.055 9 I HN 0.719 nan 8.210 nan 0.000 0.418 10 G N 0.334 109.076 108.800 -0.097 0.000 2.414 10 G HA2 -0.279 3.659 3.960 -0.036 0.000 0.215 10 G HA3 -0.279 3.659 3.960 -0.036 0.000 0.215 10 G C 1.745 176.601 174.900 -0.072 0.000 1.188 10 G CA 0.752 45.818 45.100 -0.057 0.000 0.783 10 G HN 0.373 nan 8.290 nan 0.000 0.537 11 R N 0.030 120.479 120.500 -0.084 0.000 2.081 11 R HA 0.045 4.363 4.340 -0.036 0.000 0.235 11 R C 2.567 178.804 176.300 -0.104 0.000 1.131 11 R CA 1.132 57.185 56.100 -0.079 0.000 0.960 11 R CB -0.403 29.854 30.300 -0.072 0.000 0.856 11 R HN 0.384 nan 8.270 nan 0.000 0.436 12 L N 0.774 121.900 121.223 -0.163 0.000 2.046 12 L HA -0.186 4.132 4.340 -0.036 0.000 0.208 12 L C 2.743 179.494 176.870 -0.199 0.000 1.077 12 L CA 1.716 56.424 54.840 -0.221 0.000 0.747 12 L CB -0.547 41.277 42.059 -0.392 0.000 0.896 12 L HN 0.393 nan 8.230 nan 0.000 0.432 13 S N -0.900 114.690 115.700 -0.183 0.000 2.382 13 S HA -0.124 4.324 4.470 -0.036 0.000 0.228 13 S C 1.887 176.458 174.600 -0.048 0.000 1.027 13 S CA 1.162 59.295 58.200 -0.112 0.000 0.991 13 S CB -0.685 62.472 63.200 -0.072 0.000 0.823 13 S HN 0.172 nan 8.310 nan 0.000 0.469 14 V N 2.097 121.992 119.914 -0.032 0.000 2.379 14 V HA -0.030 4.068 4.120 -0.036 0.000 0.245 14 V C 2.581 178.663 176.094 -0.020 0.000 1.044 14 V CA 1.534 63.840 62.300 0.011 0.000 1.036 14 V CB -0.842 31.000 31.823 0.031 0.000 0.664 14 V HN 0.450 nan 8.190 nan 0.000 0.453 15 L N -0.656 120.537 121.223 -0.049 0.000 2.042 15 L HA -0.224 4.094 4.340 -0.036 0.000 0.210 15 L C 2.495 179.330 176.870 -0.059 0.000 1.076 15 L CA 1.384 56.190 54.840 -0.057 0.000 0.749 15 L CB -0.656 41.364 42.059 -0.065 0.000 0.893 15 L HN 0.340 nan 8.230 nan 0.000 0.432 16 L N -0.412 120.771 121.223 -0.067 0.000 2.012 16 L HA -0.230 4.088 4.340 -0.036 0.000 0.210 16 L C 2.334 179.174 176.870 -0.049 0.000 1.073 16 L CA 1.673 56.475 54.840 -0.062 0.000 0.748 16 L CB -0.521 41.493 42.059 -0.074 0.000 0.891 16 L HN 0.079 nan 8.230 nan 0.000 0.431 17 L N -0.956 120.246 121.223 -0.036 0.000 2.083 17 L HA -0.157 4.161 4.340 -0.036 0.000 0.209 17 L C 2.178 179.017 176.870 -0.053 0.000 1.083 17 L CA 1.733 56.559 54.840 -0.024 0.000 0.752 17 L CB -0.524 41.548 42.059 0.020 0.000 0.899 17 L HN 0.276 nan 8.230 nan 0.000 0.433 18 L N -1.358 119.816 121.223 -0.082 0.000 2.509 18 L HA 0.038 4.357 4.340 -0.036 0.000 0.222 18 L C 0.108 176.924 176.870 -0.090 0.000 1.123 18 L CA -0.010 54.746 54.840 -0.140 0.000 0.856 18 L CB -0.338 41.632 42.059 -0.147 0.000 0.985 18 L HN 0.281 nan 8.230 nan 0.000 0.456 19 N N 1.517 120.180 118.700 -0.060 0.000 2.420 19 N HA 0.031 4.749 4.740 -0.036 0.000 0.249 19 N C 0.615 176.104 175.510 -0.035 0.000 1.033 19 N CA -0.204 52.819 53.050 -0.044 0.000 0.944 19 N CB 0.789 39.253 38.487 -0.039 0.000 1.113 19 N HN 0.169 nan 8.380 nan 0.000 0.502 20 E N 2.012 122.196 120.200 -0.027 0.000 2.465 20 E HA 0.110 4.438 4.350 -0.036 0.000 0.195 20 E C 0.499 177.089 176.600 -0.017 0.000 1.028 20 E CA -0.219 56.170 56.400 -0.019 0.000 0.899 20 E CB 0.376 30.071 29.700 -0.009 0.000 1.032 20 E HN 0.560 nan 8.360 nan 0.000 0.468 21 A N 1.510 124.319 122.820 -0.019 0.000 1.881 21 A HA 0.034 4.332 4.320 -0.036 0.000 0.210 21 A C 1.525 179.099 177.584 -0.016 0.000 1.239 21 A CA 0.618 52.645 52.037 -0.016 0.000 0.629 21 A CB 0.027 19.018 19.000 -0.015 0.000 0.906 21 A HN 0.148 nan 8.150 nan 0.000 0.460 22 E N 0.027 120.215 120.200 -0.019 0.000 2.947 22 E HA 0.192 4.521 4.350 -0.036 0.000 0.229 22 E C 0.876 177.463 176.600 -0.021 0.000 1.158 22 E CA -0.102 56.287 56.400 -0.018 0.000 1.441 22 E CB 0.052 29.741 29.700 -0.017 0.000 1.414 22 E HN 0.594 nan 8.360 nan 0.000 0.432 23 E N -0.030 120.157 120.200 -0.022 0.000 2.021 23 E HA -0.170 4.158 4.350 -0.036 0.000 0.189 23 E C 1.633 178.221 176.600 -0.020 0.000 0.980 23 E CA 1.371 57.756 56.400 -0.026 0.000 0.803 23 E CB 0.044 29.726 29.700 -0.031 0.000 0.766 23 E HN 0.423 nan 8.360 nan 0.000 0.449 24 S N -0.263 115.427 115.700 -0.015 0.000 2.372 24 S HA -0.206 4.243 4.470 -0.036 0.000 0.227 24 S C 2.179 176.776 174.600 -0.004 0.000 1.044 24 S CA 2.115 60.309 58.200 -0.010 0.000 1.050 24 S CB -0.939 62.256 63.200 -0.008 0.000 0.901 24 S HN 0.284 nan 8.310 nan 0.000 0.447 25 T N 0.065 114.617 114.554 -0.004 0.000 3.065 25 T HA 0.207 4.535 4.350 -0.036 0.000 0.252 25 T C 1.812 176.513 174.700 0.002 0.000 1.099 25 T CA 0.359 62.460 62.100 0.002 0.000 1.063 25 T CB -0.301 68.568 68.868 0.003 0.000 0.948 25 T HN 0.528 nan 8.240 nan 0.000 0.506 26 Q N 0.182 119.979 119.800 -0.006 0.000 2.079 26 Q HA -0.061 4.257 4.340 -0.036 0.000 0.200 26 Q C 2.202 178.199 176.000 -0.006 0.000 0.974 26 Q CA 1.293 57.089 55.803 -0.011 0.000 0.840 26 Q CB -0.003 28.719 28.738 -0.026 0.000 0.898 26 Q HN 0.393 nan 8.270 nan 0.000 0.430 27 V N 1.227 121.139 119.914 -0.004 0.000 2.295 27 V HA -0.267 3.831 4.120 -0.036 0.000 0.246 27 V C 2.116 178.228 176.094 0.031 0.000 1.049 27 V CA 1.879 64.185 62.300 0.010 0.000 1.024 27 V CB -0.554 31.272 31.823 0.005 0.000 0.648 27 V HN 0.383 nan 8.190 nan 0.000 0.447 28 E N -0.157 120.059 120.200 0.025 0.000 2.049 28 E HA -0.314 4.014 4.350 -0.036 0.000 0.198 28 E C 2.289 178.916 176.600 0.046 0.000 1.007 28 E CA 1.830 58.250 56.400 0.032 0.000 0.809 28 E CB -0.146 29.567 29.700 0.022 0.000 0.749 28 E HN 0.714 nan 8.360 nan 0.000 0.450 29 E N 0.619 120.844 120.200 0.042 0.000 2.077 29 E HA -0.188 4.140 4.350 -0.036 0.000 0.193 29 E C 2.324 178.984 176.600 0.100 0.000 0.989 29 E CA 0.724 57.157 56.400 0.055 0.000 0.800 29 E CB -0.018 29.704 29.700 0.038 0.000 0.746 29 E HN 0.157 nan 8.360 nan 0.000 0.452 30 L N 0.595 121.879 121.223 0.102 0.000 2.017 30 L HA -0.202 4.116 4.340 -0.036 0.000 0.208 30 L C 2.472 179.516 176.870 0.289 0.000 1.073 30 L CA 1.543 56.502 54.840 0.198 0.000 0.745 30 L CB -0.353 41.735 42.059 0.047 0.000 0.894 30 L HN 0.172 nan 8.230 nan 0.000 0.432 31 E N -0.389 119.915 120.200 0.173 0.000 2.110 31 E HA -0.206 4.122 4.350 -0.036 0.000 0.193 31 E C 2.347 179.006 176.600 0.099 0.000 0.988 31 E CA 0.772 57.256 56.400 0.140 0.000 0.804 31 E CB -0.014 29.741 29.700 0.092 0.000 0.745 31 E HN 0.362 nan 8.360 nan 0.000 0.458 32 R N 0.789 121.341 120.500 0.086 0.000 2.091 32 R HA -0.132 4.186 4.340 -0.036 0.000 0.238 32 R C 1.134 177.462 176.300 0.047 0.000 1.136 32 R CA 1.308 57.442 56.100 0.056 0.000 0.959 32 R CB -0.156 30.173 30.300 0.050 0.000 0.856 32 R HN 0.148 nan 8.270 nan 0.000 0.437 33 D N -1.209 119.244 120.400 0.089 0.000 2.352 33 D HA 0.071 4.689 4.640 -0.036 0.000 0.232 33 D C 1.078 177.308 176.300 -0.117 0.000 1.055 33 D CA 0.879 54.903 54.000 0.040 0.000 0.891 33 D CB 0.500 41.395 40.800 0.158 0.000 0.897 33 D HN 0.488 nan 8.370 nan 0.000 0.529 34 G N -0.203 108.551 108.800 -0.077 0.000 2.195 34 G HA2 -0.235 3.703 3.960 -0.036 0.000 0.224 34 G HA3 -0.235 3.703 3.960 -0.036 0.000 0.224 34 G C -0.102 174.700 174.900 -0.164 0.000 0.990 34 G CA -0.517 44.486 45.100 -0.161 0.000 0.639 34 G HN 0.210 nan 8.290 nan 0.000 0.514 35 W N 1.733 123.041 121.300 0.014 0.000 2.190 35 W HA 0.601 5.239 4.660 -0.037 0.000 0.330 35 W C 0.853 177.389 176.519 0.029 0.000 1.299 35 W CA -0.374 56.985 57.345 0.024 0.000 1.215 35 W CB 0.627 30.099 29.460 0.020 0.000 1.147 35 W HN -0.034 nan 8.180 nan 0.000 0.563 36 K N 2.185 122.768 120.400 0.305 0.000 2.201 36 K HA 0.546 4.845 4.320 -0.036 0.000 0.278 36 K C -0.837 175.879 176.600 0.194 0.000 1.027 36 K CA -0.669 55.737 56.287 0.199 0.000 0.909 36 K CB 1.366 33.955 32.500 0.149 0.000 1.062 36 K HN 0.184 nan 8.250 nan 0.000 0.465 37 V N 2.246 122.241 119.914 0.136 0.000 2.841 37 V HA 0.420 4.518 4.120 -0.036 0.000 0.310 37 V C -1.049 175.093 176.094 0.079 0.000 1.090 37 V CA -0.943 61.414 62.300 0.096 0.000 0.930 37 V CB 1.848 33.711 31.823 0.067 0.000 1.014 37 V HN 1.010 nan 8.190 nan 0.000 0.425 38 C N 6.093 125.440 119.300 0.078 0.000 2.701 38 C HA 0.820 5.258 4.460 -0.036 0.000 0.336 38 C C -1.371 173.654 174.990 0.059 0.000 1.123 38 C CA -0.358 58.712 59.018 0.087 0.000 1.326 38 C CB 0.241 28.064 27.740 0.140 0.000 1.833 38 C HN 0.914 nan 8.230 nan 0.000 0.473 39 L N 5.233 126.438 121.223 -0.030 0.000 2.341 39 L HA 0.956 5.275 4.340 -0.036 0.000 0.267 39 L C 0.619 177.238 176.870 -0.419 0.000 1.009 39 L CA 0.055 54.781 54.840 -0.189 0.000 0.819 39 L CB 2.275 44.244 42.059 -0.150 0.000 1.323 39 L HN 1.013 nan 8.230 nan 0.000 0.425 40 G N 1.204 109.411 108.800 -0.988 0.000 2.606 40 G HA2 0.610 4.548 3.960 -0.036 0.000 0.300 40 G HA3 0.610 4.548 3.960 -0.036 0.000 0.300 40 G C -2.190 172.025 174.900 -1.142 0.000 1.360 40 G CA -0.568 43.773 45.100 -1.264 0.000 0.783 40 G HN 0.478 nan 8.290 nan 0.000 0.484 41 K N -1.212 118.858 120.400 -0.550 0.000 2.523 41 K HA 0.774 5.072 4.320 -0.036 0.000 0.257 41 K C -2.100 174.553 176.600 0.089 0.000 0.932 41 K CA -0.931 55.252 56.287 -0.174 0.000 0.812 41 K CB 2.385 34.803 32.500 -0.138 0.000 1.326 41 K HN 1.192 nan 8.250 nan 0.000 0.433 42 V N 0.121 120.120 119.914 0.141 0.000 3.048 42 V HA 0.797 4.895 4.120 -0.036 0.000 0.303 42 V C -1.444 174.669 176.094 0.032 0.000 1.214 42 V CA -0.037 62.331 62.300 0.113 0.000 0.984 42 V CB 2.206 34.129 31.823 0.167 0.000 1.054 42 V HN 1.068 nan 8.190 nan 0.000 0.430 43 G N 2.446 111.243 108.800 -0.006 0.000 2.662 43 G HA2 0.736 4.674 3.960 -0.036 0.000 0.302 43 G HA3 0.736 4.674 3.960 -0.036 0.000 0.302 43 G C -1.149 173.721 174.900 -0.050 0.000 1.389 43 G CA 0.019 45.097 45.100 -0.037 0.000 0.998 43 G HN 1.201 nan 8.290 nan 0.000 0.502 44 S N 0.713 116.372 115.700 -0.068 0.000 2.611 44 S HA 0.402 4.850 4.470 -0.036 0.000 0.270 44 S C 0.221 174.770 174.600 -0.086 0.000 1.131 44 S CA -0.594 57.556 58.200 -0.083 0.000 0.826 44 S CB 1.276 64.405 63.200 -0.118 0.000 1.095 44 S HN 0.497 nan 8.310 nan 0.000 0.461 45 M N 1.544 121.094 119.600 -0.083 0.000 2.383 45 M HA 0.294 4.752 4.480 -0.036 0.000 0.247 45 M C -0.801 175.448 176.300 -0.084 0.000 1.117 45 M CA 0.229 55.486 55.300 -0.072 0.000 0.995 45 M CB 0.170 32.740 32.600 -0.050 0.000 1.480 45 M HN 0.354 nan 8.290 nan 0.000 0.485 46 D N 0.480 120.794 120.400 -0.144 0.000 2.481 46 D HA 0.339 4.957 4.640 -0.036 0.000 0.246 46 D C 0.517 176.661 176.300 -0.261 0.000 1.109 46 D CA -0.053 53.817 54.000 -0.217 0.000 0.845 46 D CB 2.040 42.581 40.800 -0.432 0.000 1.160 46 D HN 0.052 nan 8.370 nan 0.000 0.534 47 A N 2.705 125.443 122.820 -0.138 0.000 1.940 47 A HA -0.270 4.029 4.320 -0.036 0.000 0.219 47 A C 1.743 179.263 177.584 -0.106 0.000 1.176 47 A CA 1.840 53.812 52.037 -0.108 0.000 0.631 47 A CB -0.931 18.035 19.000 -0.057 0.000 0.814 47 A HN 0.794 nan 8.150 nan 0.000 0.446 48 H N -0.769 118.284 119.070 -0.028 0.000 2.457 48 H HA -0.009 4.528 4.556 -0.032 0.000 0.297 48 H C 1.653 176.969 175.328 -0.021 0.000 1.092 48 H CA 1.716 57.756 56.048 -0.014 0.000 1.309 48 H CB -0.258 29.504 29.762 0.001 0.000 1.382 48 H HN 0.468 nan 8.280 nan 0.000 0.535 49 K N 0.500 120.635 120.400 -0.442 0.000 2.103 49 K HA -0.024 4.274 4.320 -0.036 0.000 0.204 49 K C 2.197 178.721 176.600 -0.127 0.000 1.052 49 K CA 1.094 57.242 56.287 -0.230 0.000 0.945 49 K CB 0.092 32.425 32.500 -0.278 0.000 0.722 49 K HN 0.190 nan 8.250 nan 0.000 0.443 50 V N 2.074 121.901 119.914 -0.145 0.000 2.295 50 V HA -0.249 3.849 4.120 -0.036 0.000 0.246 50 V C 2.230 178.222 176.094 -0.169 0.000 1.049 50 V CA 1.637 63.856 62.300 -0.134 0.000 1.024 50 V CB -0.420 31.326 31.823 -0.127 0.000 0.648 50 V HN 0.244 nan 8.190 nan 0.000 0.447 51 I N 0.638 121.132 120.570 -0.127 0.000 2.163 51 I HA -0.281 3.868 4.170 -0.036 0.000 0.243 51 I C 2.692 178.758 176.117 -0.084 0.000 1.085 51 I CA 1.707 62.938 61.300 -0.115 0.000 1.347 51 I CB -0.662 37.317 38.000 -0.035 0.000 1.044 51 I HN 0.295 nan 8.210 nan 0.000 0.408 52 A N 0.673 123.478 122.820 -0.026 0.000 1.933 52 A HA -0.159 4.140 4.320 -0.036 0.000 0.218 52 A C 2.541 180.103 177.584 -0.036 0.000 1.175 52 A CA 1.871 53.908 52.037 0.000 0.000 0.628 52 A CB -0.835 18.195 19.000 0.050 0.000 0.814 52 A HN 0.450 nan 8.150 nan 0.000 0.444 53 A N -0.084 122.694 122.820 -0.071 0.000 1.902 53 A HA -0.073 4.226 4.320 -0.036 0.000 0.217 53 A C 2.105 179.589 177.584 -0.166 0.000 1.181 53 A CA 1.537 53.549 52.037 -0.042 0.000 0.623 53 A CB -0.576 18.444 19.000 0.033 0.000 0.818 53 A HN 0.507 nan 8.150 nan 0.000 0.443 54 I N -0.800 119.488 120.570 -0.470 0.000 2.252 54 I HA -0.218 3.930 4.170 -0.036 0.000 0.245 54 I C 2.564 178.551 176.117 -0.217 0.000 1.102 54 I CA 1.638 62.544 61.300 -0.657 0.000 1.385 54 I CB -0.290 37.282 38.000 -0.713 0.000 1.064 54 I HN 0.515 nan 8.210 nan 0.000 0.414 55 E N 0.716 120.844 120.200 -0.120 0.000 2.047 55 E HA -0.201 4.128 4.350 -0.036 0.000 0.191 55 E C 2.089 178.695 176.600 0.011 0.000 0.987 55 E CA 1.893 58.277 56.400 -0.026 0.000 0.799 55 E CB 0.073 29.781 29.700 0.012 0.000 0.752 55 E HN 0.382 nan 8.360 nan 0.000 0.449 56 T N 0.764 115.328 114.554 0.016 0.000 2.708 56 T HA -0.125 4.203 4.350 -0.036 0.000 0.266 56 T C 1.878 176.621 174.700 0.070 0.000 1.037 56 T CA 1.354 63.481 62.100 0.044 0.000 1.146 56 T CB -0.332 68.563 68.868 0.046 0.000 0.865 56 T HN 0.333 nan 8.240 nan 0.000 0.435 57 A N 1.401 124.286 122.820 0.108 0.000 1.908 57 A HA -0.117 4.181 4.320 -0.036 0.000 0.218 57 A C 2.622 180.285 177.584 0.131 0.000 1.181 57 A CA 2.062 54.199 52.037 0.166 0.000 0.627 57 A CB -0.930 18.287 19.000 0.361 0.000 0.818 57 A HN 0.444 nan 8.150 nan 0.000 0.445 58 S N -0.386 115.377 115.700 0.105 0.000 2.368 58 S HA -0.144 4.304 4.470 -0.036 0.000 0.225 58 S C 1.975 176.617 174.600 0.071 0.000 1.030 58 S CA 1.665 59.918 58.200 0.088 0.000 0.999 58 S CB -0.214 63.022 63.200 0.059 0.000 0.844 58 S HN 0.624 nan 8.310 nan 0.000 0.459 59 K N 0.964 121.399 120.400 0.060 0.000 2.062 59 K HA 0.044 4.343 4.320 -0.036 0.000 0.205 59 K C 2.177 178.808 176.600 0.052 0.000 1.051 59 K CA 0.790 57.108 56.287 0.053 0.000 0.941 59 K CB -0.037 32.492 32.500 0.047 0.000 0.719 59 K HN 0.193 nan 8.250 nan 0.000 0.440 60 K N 0.560 120.994 120.400 0.056 0.000 2.097 60 K HA -0.075 4.224 4.320 -0.036 0.000 0.205 60 K C 2.067 178.698 176.600 0.051 0.000 1.050 60 K CA 1.596 57.913 56.287 0.051 0.000 0.938 60 K CB -0.049 32.482 32.500 0.052 0.000 0.718 60 K HN 0.145 nan 8.250 nan 0.000 0.442 61 S N -0.413 115.324 115.700 0.061 0.000 2.593 61 S HA 0.104 4.552 4.470 -0.036 0.000 0.217 61 S C 1.257 175.891 174.600 0.058 0.000 0.966 61 S CA 0.445 58.680 58.200 0.058 0.000 0.914 61 S CB 0.152 63.393 63.200 0.068 0.000 0.776 61 S HN 0.427 nan 8.310 nan 0.000 0.523 62 G N 0.580 109.414 108.800 0.056 0.000 2.153 62 G HA2 -0.284 3.654 3.960 -0.036 0.000 0.252 62 G HA3 -0.284 3.654 3.960 -0.036 0.000 0.252 62 G C 0.649 175.586 174.900 0.063 0.000 0.994 62 G CA 0.318 45.450 45.100 0.054 0.000 0.698 62 G HN 0.607 nan 8.290 nan 0.000 0.521 63 V N 0.169 120.127 119.914 0.073 0.000 2.427 63 V HA 0.125 4.223 4.120 -0.036 0.000 0.248 63 V C 1.603 177.741 176.094 0.074 0.000 1.051 63 V CA 2.184 64.534 62.300 0.084 0.000 1.048 63 V CB -0.419 31.462 31.823 0.098 0.000 0.666 63 V HN 0.824 nan 8.190 nan 0.000 0.456 64 I N -3.470 117.137 120.570 0.061 0.000 2.892 64 I HA 0.495 4.643 4.170 -0.036 0.000 0.306 64 I C -0.308 175.837 176.117 0.046 0.000 1.078 64 I CA -1.005 60.325 61.300 0.050 0.000 1.032 64 I CB 1.612 39.638 38.000 0.043 0.000 1.229 64 I HN -0.136 nan 8.210 nan 0.000 0.435 65 Q N 2.046 121.870 119.800 0.040 0.000 2.286 65 Q HA 0.064 4.383 4.340 -0.036 0.000 0.290 65 Q C 0.765 176.791 176.000 0.043 0.000 1.049 65 Q CA 0.079 55.905 55.803 0.039 0.000 0.923 65 Q CB 1.081 29.840 28.738 0.035 0.000 1.183 65 Q HN 0.791 nan 8.270 nan 0.000 0.383 66 S N 1.774 117.499 115.700 0.041 0.000 2.428 66 S HA -0.089 4.360 4.470 -0.036 0.000 0.230 66 S C 0.395 175.021 174.600 0.044 0.000 1.014 66 S CA 0.620 58.845 58.200 0.042 0.000 0.957 66 S CB 0.184 63.405 63.200 0.036 0.000 0.784 66 S HN 0.464 nan 8.310 nan 0.000 0.499 67 E N 0.249 120.474 120.200 0.041 0.000 2.313 67 E HA 0.521 4.849 4.350 -0.036 0.000 0.272 67 E C 0.443 177.077 176.600 0.056 0.000 1.038 67 E CA 0.684 57.109 56.400 0.042 0.000 0.863 67 E CB 0.974 30.693 29.700 0.032 0.000 1.060 67 E HN 0.288 nan 8.360 nan 0.000 0.402 68 G N 2.095 110.934 108.800 0.065 0.000 2.796 68 G HA2 -0.315 3.624 3.960 -0.036 0.000 0.571 68 G HA3 -0.315 3.624 3.960 -0.036 0.000 0.571 68 G C -0.304 174.696 174.900 0.168 0.000 1.370 68 G CA 0.039 45.194 45.100 0.092 0.000 0.856 68 G HN 0.548 nan 8.290 nan 0.000 0.538 69 Y N 0.637 120.941 120.300 0.007 0.000 2.464 69 Y HA 0.231 4.772 4.550 -0.015 0.000 0.288 69 Y C 2.905 178.832 175.900 0.044 0.000 1.133 69 Y CA 1.645 59.756 58.100 0.017 0.000 1.223 69 Y CB -0.465 37.992 38.460 -0.005 0.000 1.187 69 Y HN 0.741 nan 8.280 nan 0.000 0.539 70 R N 0.826 121.320 120.500 -0.009 0.000 2.159 70 R HA -0.270 4.048 4.340 -0.036 0.000 0.249 70 R C 1.795 178.033 176.300 -0.103 0.000 1.136 70 R CA 2.745 58.780 56.100 -0.108 0.000 0.951 70 R CB -0.262 30.015 30.300 -0.038 0.000 0.876 70 R HN 0.493 nan 8.270 nan 0.000 0.440 71 E N -0.696 119.479 120.200 -0.042 0.000 2.158 71 E HA -0.054 4.274 4.350 -0.036 0.000 0.191 71 E C 2.118 178.705 176.600 -0.022 0.000 0.982 71 E CA 0.967 57.349 56.400 -0.029 0.000 0.823 71 E CB 0.093 29.794 29.700 0.003 0.000 0.766 71 E HN 0.317 nan 8.360 nan 0.000 0.468 72 S N 0.253 115.952 115.700 -0.001 0.000 2.368 72 S HA -0.198 4.250 4.470 -0.036 0.000 0.225 72 S C 1.810 176.393 174.600 -0.027 0.000 1.030 72 S CA 0.956 59.176 58.200 0.033 0.000 0.999 72 S CB -0.356 62.928 63.200 0.140 0.000 0.844 72 S HN 0.400 nan 8.310 nan 0.000 0.459 73 H N 1.225 120.080 119.070 -0.359 0.000 2.321 73 H HA -0.057 4.475 4.556 -0.039 0.000 0.300 73 H C 2.304 177.592 175.328 -0.065 0.000 1.087 73 H CA 1.557 57.367 56.048 -0.397 0.000 1.319 73 H CB -0.301 28.986 29.762 -0.790 0.000 1.379 73 H HN 0.401 nan 8.280 nan 0.000 0.501 74 A N 1.155 123.921 122.820 -0.089 0.000 1.902 74 A HA -0.158 4.140 4.320 -0.036 0.000 0.217 74 A C 2.495 180.032 177.584 -0.078 0.000 1.181 74 A CA 1.528 53.486 52.037 -0.132 0.000 0.623 74 A CB -0.798 18.097 19.000 -0.175 0.000 0.818 74 A HN 0.439 nan 8.150 nan 0.000 0.443 75 L N -1.897 119.302 121.223 -0.039 0.000 2.109 75 L HA -0.066 4.252 4.340 -0.036 0.000 0.207 75 L C 2.237 179.089 176.870 -0.030 0.000 1.086 75 L CA 2.065 56.893 54.840 -0.020 0.000 0.760 75 L CB -0.828 41.231 42.059 0.001 0.000 0.910 75 L HN 0.496 nan 8.230 nan 0.000 0.437 76 Y N -0.481 119.723 120.300 -0.159 0.000 2.145 76 Y HA -0.289 4.245 4.550 -0.027 0.000 0.286 76 Y C 2.711 178.451 175.900 -0.267 0.000 1.145 76 Y CA 2.263 60.229 58.100 -0.223 0.000 1.148 76 Y CB -0.330 37.956 38.460 -0.290 0.000 0.981 76 Y HN 0.344 nan 8.280 nan 0.000 0.507 77 H N -0.756 118.234 119.070 -0.133 0.000 2.389 77 H HA -0.024 4.510 4.556 -0.036 0.000 0.299 77 H C 2.312 177.556 175.328 -0.141 0.000 1.081 77 H CA 1.092 57.041 56.048 -0.166 0.000 1.345 77 H CB -0.474 29.183 29.762 -0.175 0.000 1.393 77 H HN 0.506 nan 8.280 nan 0.000 0.520 78 A N 0.515 123.329 122.820 -0.010 0.000 1.902 78 A HA -0.163 4.136 4.320 -0.036 0.000 0.217 78 A C 2.598 180.147 177.584 -0.059 0.000 1.181 78 A CA 2.092 54.124 52.037 -0.007 0.000 0.623 78 A CB -0.838 18.168 19.000 0.010 0.000 0.818 78 A HN 0.361 nan 8.150 nan 0.000 0.443 79 T N 0.077 114.540 114.554 -0.151 0.000 2.777 79 T HA -0.128 4.201 4.350 -0.036 0.000 0.266 79 T C 1.983 176.545 174.700 -0.229 0.000 1.040 79 T CA 1.556 63.537 62.100 -0.199 0.000 1.141 79 T CB -0.254 68.451 68.868 -0.272 0.000 0.868 79 T HN 0.289 nan 8.240 nan 0.000 0.444 80 M N 1.400 120.801 119.600 -0.333 0.000 2.080 80 M HA -0.079 4.380 4.480 -0.036 0.000 0.260 80 M C 2.228 178.499 176.300 -0.048 0.000 1.068 80 M CA 1.561 56.696 55.300 -0.276 0.000 1.109 80 M CB -1.101 31.323 32.600 -0.293 0.000 1.342 80 M HN 0.394 nan 8.290 nan 0.000 0.405 81 E N 0.137 120.363 120.200 0.043 0.000 2.077 81 E HA -0.130 4.198 4.350 -0.036 0.000 0.193 81 E C 2.082 178.755 176.600 0.121 0.000 0.989 81 E CA 1.293 57.788 56.400 0.158 0.000 0.800 81 E CB -0.163 29.605 29.700 0.113 0.000 0.746 81 E HN 0.515 nan 8.360 nan 0.000 0.452 82 A N 1.344 124.192 122.820 0.046 0.000 1.933 82 A HA -0.146 4.152 4.320 -0.036 0.000 0.218 82 A C 2.182 179.786 177.584 0.033 0.000 1.175 82 A CA 0.981 53.047 52.037 0.047 0.000 0.628 82 A CB -0.592 18.420 19.000 0.020 0.000 0.814 82 A HN 0.144 nan 8.150 nan 0.000 0.444 83 L N -1.629 119.572 121.223 -0.037 0.000 2.275 83 L HA -0.176 4.142 4.340 -0.036 0.000 0.215 83 L C 2.364 179.192 176.870 -0.070 0.000 1.119 83 L CA 1.141 55.931 54.840 -0.084 0.000 0.790 83 L CB -0.533 41.423 42.059 -0.171 0.000 0.919 83 L HN 0.512 nan 8.230 nan 0.000 0.443 84 H N -0.851 118.217 119.070 -0.004 0.000 2.387 84 H HA -0.113 4.422 4.556 -0.036 0.000 0.299 84 H C 2.231 177.578 175.328 0.032 0.000 1.090 84 H CA 1.419 57.475 56.048 0.013 0.000 1.332 84 H CB -0.066 29.706 29.762 0.017 0.000 1.386 84 H HN 0.320 nan 8.280 nan 0.000 0.516 85 G N -0.479 108.420 108.800 0.165 0.000 2.421 85 G HA2 -0.171 3.767 3.960 -0.036 0.000 0.217 85 G HA3 -0.171 3.767 3.960 -0.036 0.000 0.217 85 G C 1.709 176.686 174.900 0.129 0.000 1.143 85 G CA 0.912 46.097 45.100 0.141 0.000 0.784 85 G HN 0.254 nan 8.290 nan 0.000 0.541 86 V N 1.463 121.433 119.914 0.093 0.000 2.379 86 V HA -0.116 3.982 4.120 -0.036 0.000 0.245 86 V C 3.170 179.291 176.094 0.045 0.000 1.044 86 V CA 2.381 64.719 62.300 0.063 0.000 1.036 86 V CB -0.534 31.297 31.823 0.014 0.000 0.664 86 V HN 0.624 nan 8.190 nan 0.000 0.453 87 T N -3.211 111.357 114.554 0.023 0.000 3.037 87 T HA 0.074 4.402 4.350 -0.036 0.000 0.252 87 T C 1.018 175.744 174.700 0.043 0.000 1.073 87 T CA 0.012 62.117 62.100 0.009 0.000 1.091 87 T CB -0.110 68.733 68.868 -0.042 0.000 0.935 87 T HN 0.365 nan 8.240 nan 0.000 0.488 88 R N 0.947 121.493 120.500 0.077 0.000 3.333 88 R HA -0.134 4.185 4.340 -0.036 0.000 0.256 88 R C 1.084 177.434 176.300 0.083 0.000 1.010 88 R CA 0.408 56.564 56.100 0.093 0.000 0.680 88 R CB -1.914 28.439 30.300 0.088 0.000 1.102 88 R HN 0.851 nan 8.270 nan 0.000 0.440 89 G N -1.576 107.284 108.800 0.100 0.000 2.617 89 G HA2 -0.175 3.763 3.960 -0.036 0.000 0.197 89 G HA3 -0.175 3.763 3.960 -0.036 0.000 0.197 89 G C -0.469 174.470 174.900 0.066 0.000 1.017 89 G CA -0.177 44.979 45.100 0.093 0.000 0.713 89 G HN 0.206 nan 8.290 nan 0.000 0.481 90 E N 0.121 120.342 120.200 0.034 0.000 2.241 90 E HA 0.447 4.775 4.350 -0.036 0.000 0.263 90 E C -0.533 176.053 176.600 -0.023 0.000 0.882 90 E CA -0.629 55.778 56.400 0.011 0.000 0.769 90 E CB 1.518 31.226 29.700 0.013 0.000 1.185 90 E HN 0.294 nan 8.360 nan 0.000 0.415 91 M N 4.649 124.216 119.600 -0.055 0.000 3.690 91 M HA 0.258 4.716 4.480 -0.036 0.000 0.209 91 M C -1.220 175.045 176.300 -0.058 0.000 1.403 91 M CA 0.159 55.401 55.300 -0.097 0.000 1.621 91 M CB -0.319 32.182 32.600 -0.163 0.000 1.056 91 M HN 0.284 nan 8.290 nan 0.000 0.593 92 L N 0.561 121.761 121.223 -0.040 0.000 2.422 92 L HA 0.492 4.810 4.340 -0.036 0.000 0.264 92 L C -0.284 176.567 176.870 -0.031 0.000 0.984 92 L CA -0.625 54.200 54.840 -0.026 0.000 0.819 92 L CB 2.338 44.389 42.059 -0.012 0.000 1.330 92 L HN 0.433 nan 8.230 nan 0.000 0.410 93 L N 0.831 122.034 121.223 -0.033 0.000 3.468 93 L HA 0.363 4.682 4.340 -0.036 0.000 0.181 93 L C 2.138 178.989 176.870 -0.032 0.000 1.344 93 L CA 0.717 55.533 54.840 -0.041 0.000 1.236 93 L CB -0.632 41.393 42.059 -0.057 0.000 1.635 93 L HN 0.809 nan 8.230 nan 0.000 0.759 94 G N 0.371 109.152 108.800 -0.031 0.000 2.469 94 G HA2 -0.305 3.634 3.960 -0.036 0.000 0.220 94 G HA3 -0.305 3.634 3.960 -0.036 0.000 0.220 94 G C 1.700 176.593 174.900 -0.013 0.000 1.136 94 G CA 1.344 46.430 45.100 -0.023 0.000 0.759 94 G HN 0.492 nan 8.290 nan 0.000 0.562 95 S N 0.071 115.767 115.700 -0.006 0.000 2.469 95 S HA 0.086 4.534 4.470 -0.036 0.000 0.238 95 S C 1.710 176.307 174.600 -0.004 0.000 0.998 95 S CA 0.662 58.861 58.200 -0.002 0.000 0.957 95 S CB -0.177 63.025 63.200 0.004 0.000 0.764 95 S HN 0.268 nan 8.310 nan 0.000 0.514 96 L N 1.098 122.316 121.223 -0.009 0.000 2.928 96 L HA 0.427 4.745 4.340 -0.036 0.000 0.246 96 L C 0.148 177.010 176.870 -0.013 0.000 1.239 96 L CA -0.421 54.415 54.840 -0.008 0.000 1.035 96 L CB -0.024 42.031 42.059 -0.007 0.000 1.360 96 L HN 0.198 nan 8.230 nan 0.000 0.529 97 L N 1.566 122.780 121.223 -0.015 0.000 3.634 97 L HA -0.248 4.070 4.340 -0.036 0.000 0.423 97 L C 0.438 177.291 176.870 -0.029 0.000 1.253 97 L CA 1.170 55.998 54.840 -0.019 0.000 0.885 97 L CB -1.034 41.017 42.059 -0.014 0.000 1.789 97 L HN 0.673 nan 8.230 nan 0.000 0.904 98 R N -1.940 118.538 120.500 -0.036 0.000 2.808 98 R HA 0.881 5.200 4.340 -0.036 0.000 0.272 98 R C -0.519 175.747 176.300 -0.058 0.000 0.995 98 R CA -0.299 55.770 56.100 -0.051 0.000 0.917 98 R CB 2.078 32.343 30.300 -0.058 0.000 1.217 98 R HN 0.108 nan 8.270 nan 0.000 0.471 99 T N 0.362 114.873 114.554 -0.071 0.000 2.906 99 T HA 0.595 4.923 4.350 -0.036 0.000 0.295 99 T C -1.007 173.640 174.700 -0.089 0.000 1.075 99 T CA -0.530 61.526 62.100 -0.073 0.000 1.005 99 T CB 1.703 70.532 68.868 -0.065 0.000 1.136 99 T HN 0.657 nan 8.240 nan 0.000 0.498 100 V N 0.512 120.373 119.914 -0.088 0.000 2.823 100 V HA 1.029 5.127 4.120 -0.036 0.000 0.312 100 V C 0.033 176.071 176.094 -0.094 0.000 1.072 100 V CA -0.749 61.491 62.300 -0.100 0.000 0.937 100 V CB 1.648 33.413 31.823 -0.095 0.000 1.013 100 V HN 1.172 nan 8.190 nan 0.000 0.430 101 G N 3.267 111.999 108.800 -0.114 0.000 2.626 101 G HA2 0.701 4.640 3.960 -0.036 0.000 0.304 101 G HA3 0.701 4.640 3.960 -0.036 0.000 0.304 101 G C -1.299 173.520 174.900 -0.135 0.000 1.385 101 G CA -0.659 44.379 45.100 -0.104 0.000 0.957 101 G HN 0.810 nan 8.290 nan 0.000 0.504 102 L N 1.789 122.962 121.223 -0.084 0.000 2.370 102 L HA 0.627 4.945 4.340 -0.036 0.000 0.266 102 L C 0.133 176.988 176.870 -0.025 0.000 1.002 102 L CA -1.068 53.727 54.840 -0.074 0.000 0.818 102 L CB 2.774 44.832 42.059 -0.002 0.000 1.325 102 L HN 0.374 nan 8.230 nan 0.000 0.418 103 R N 1.821 122.295 120.500 -0.044 0.000 2.540 103 R HA 0.690 5.008 4.340 -0.036 0.000 0.287 103 R C -1.253 175.082 176.300 0.058 0.000 0.980 103 R CA -0.526 55.542 56.100 -0.054 0.000 0.966 103 R CB 1.772 32.050 30.300 -0.037 0.000 1.106 103 R HN 0.455 nan 8.270 nan 0.000 0.480 104 F N -0.947 118.998 119.950 -0.009 0.000 2.613 104 F HA 0.852 5.358 4.527 -0.034 0.000 0.314 104 F C -1.334 174.467 175.800 0.002 0.000 1.075 104 F CA -1.388 56.611 58.000 -0.002 0.000 0.945 104 F CB 1.665 40.658 39.000 -0.012 0.000 1.310 104 F HN 0.514 nan 8.300 nan 0.000 0.467 105 A N 1.655 124.641 122.820 0.277 0.000 2.422 105 A HA 0.794 5.092 4.320 -0.036 0.000 0.302 105 A C -1.908 175.797 177.584 0.202 0.000 1.041 105 A CA -0.852 51.285 52.037 0.167 0.000 0.708 105 A CB 1.650 20.681 19.000 0.053 0.000 1.257 105 A HN 0.861 nan 8.150 nan 0.000 0.414 106 V N 2.845 122.868 119.914 0.181 0.000 2.487 106 V HA 0.532 4.630 4.120 -0.036 0.000 0.298 106 V C -0.855 175.296 176.094 0.095 0.000 1.028 106 V CA -0.388 61.989 62.300 0.129 0.000 0.860 106 V CB 1.213 33.114 31.823 0.131 0.000 0.991 106 V HN 0.758 nan 8.190 nan 0.000 0.427 107 L N 5.055 126.323 121.223 0.074 0.000 2.346 107 L HA 0.690 5.008 4.340 -0.036 0.000 0.276 107 L C -0.102 176.884 176.870 0.193 0.000 1.006 107 L CA -0.183 54.702 54.840 0.074 0.000 0.817 107 L CB 1.770 43.764 42.059 -0.108 0.000 1.272 107 L HN 0.600 nan 8.230 nan 0.000 0.421 108 R N 2.305 122.996 120.500 0.319 0.000 2.502 108 R HA 0.800 5.119 4.340 -0.036 0.000 0.300 108 R C -0.843 175.753 176.300 0.494 0.000 0.984 108 R CA -0.201 56.111 56.100 0.353 0.000 0.882 108 R CB 1.760 32.190 30.300 0.215 0.000 1.180 108 R HN 0.814 nan 8.270 nan 0.000 0.444 109 G N 1.939 111.021 108.800 0.469 0.000 2.321 109 G HA2 0.005 3.944 3.960 -0.036 0.000 0.296 109 G HA3 0.005 3.944 3.960 -0.036 0.000 0.296 109 G C -1.915 173.080 174.900 0.159 0.000 1.287 109 G CA -0.810 44.347 45.100 0.095 0.000 0.846 109 G HN 0.464 nan 8.290 nan 0.000 0.508 110 N N 1.202 119.835 118.700 -0.111 0.000 2.462 110 N HA 0.477 5.195 4.740 -0.036 0.000 0.242 110 N C -1.535 173.972 175.510 -0.006 0.000 1.010 110 N CA -2.252 50.851 53.050 0.088 0.000 0.939 110 N CB 2.014 40.547 38.487 0.077 0.000 1.127 110 N HN 0.158 nan 8.380 nan 0.000 0.509 111 P HA 0.086 nan 4.420 nan 0.000 0.255 111 P C -0.580 176.524 177.300 -0.327 0.000 1.248 111 P CA 0.301 63.335 63.100 -0.109 0.000 0.807 111 P CB 0.024 31.572 31.700 -0.253 0.000 1.150 112 Y N 0.042 120.322 120.300 -0.034 0.000 2.432 112 Y HA 0.240 4.768 4.550 -0.037 0.000 0.322 112 Y C 2.109 178.056 175.900 0.079 0.000 1.246 112 Y CA -0.512 57.581 58.100 -0.012 0.000 1.268 112 Y CB 0.797 39.219 38.460 -0.063 0.000 1.276 112 Y HN -0.235 nan 8.280 nan 0.000 0.499 113 E N 0.121 120.481 120.200 0.267 0.000 2.110 113 E HA -0.127 4.201 4.350 -0.036 0.000 0.193 113 E C 0.250 176.955 176.600 0.174 0.000 0.988 113 E CA 0.974 57.516 56.400 0.237 0.000 0.804 113 E CB 0.093 29.864 29.700 0.118 0.000 0.745 113 E HN 0.306 nan 8.360 nan 0.000 0.458 114 S N 0.120 115.913 115.700 0.155 0.000 2.475 114 S HA 0.053 4.502 4.470 -0.036 0.000 0.281 114 S C 0.608 175.269 174.600 0.103 0.000 1.198 114 S CA -0.481 57.778 58.200 0.098 0.000 1.063 114 S CB 0.927 64.163 63.200 0.060 0.000 0.972 114 S HN 0.087 nan 8.310 nan 0.000 0.486 115 E N 3.558 123.800 120.200 0.071 0.000 2.267 115 E HA -0.137 4.191 4.350 -0.036 0.000 0.197 115 E C 1.871 178.512 176.600 0.068 0.000 0.998 115 E CA 1.091 57.527 56.400 0.059 0.000 0.830 115 E CB -0.122 29.597 29.700 0.032 0.000 0.751 115 E HN 0.777 nan 8.360 nan 0.000 0.491 116 A N 1.270 124.124 122.820 0.057 0.000 2.209 116 A HA -0.128 4.170 4.320 -0.036 0.000 0.212 116 A C 1.685 179.309 177.584 0.067 0.000 1.158 116 A CA 0.709 52.774 52.037 0.046 0.000 0.742 116 A CB -0.027 18.988 19.000 0.024 0.000 0.790 116 A HN 0.025 nan 8.150 nan 0.000 0.472 117 E N -0.315 119.950 120.200 0.108 0.000 2.427 117 E HA 0.176 4.504 4.350 -0.036 0.000 0.196 117 E C 1.425 178.238 176.600 0.356 0.000 1.028 117 E CA 0.624 57.137 56.400 0.189 0.000 0.864 117 E CB -0.543 29.209 29.700 0.086 0.000 0.813 117 E HN 0.664 nan 8.360 nan 0.000 0.514 118 G N 1.721 110.662 108.800 0.236 0.000 2.641 118 G HA2 -0.262 3.676 3.960 -0.036 0.000 0.254 118 G HA3 -0.262 3.676 3.960 -0.036 0.000 0.254 118 G C -0.507 174.586 174.900 0.322 0.000 1.315 118 G CA -0.042 45.177 45.100 0.197 0.000 0.907 118 G HN 0.190 nan 8.290 nan 0.000 0.572 119 D N -0.331 120.193 120.400 0.206 0.000 2.264 119 D HA 0.619 5.238 4.640 -0.036 0.000 0.249 119 D C -0.133 176.323 176.300 0.261 0.000 1.070 119 D CA 0.281 54.432 54.000 0.251 0.000 0.912 119 D CB 0.701 41.577 40.800 0.128 0.000 1.193 119 D HN 0.423 nan 8.370 nan 0.000 0.427 120 W N 1.043 122.454 121.300 0.184 0.000 2.902 120 W HA 0.621 5.261 4.660 -0.034 0.000 0.346 120 W C -0.532 176.094 176.519 0.178 0.000 1.139 120 W CA -0.808 56.657 57.345 0.199 0.000 1.139 120 W CB 1.078 30.692 29.460 0.257 0.000 1.439 120 W HN 0.095 nan 8.180 nan 0.000 0.558 121 I N 1.708 122.488 120.570 0.349 0.000 2.582 121 I HA 0.760 4.908 4.170 -0.036 0.000 0.292 121 I C -1.055 175.186 176.117 0.206 0.000 1.066 121 I CA -0.800 60.638 61.300 0.229 0.000 1.053 121 I CB 1.381 39.453 38.000 0.120 0.000 1.241 121 I HN 0.475 nan 8.210 nan 0.000 0.421 122 A N 6.898 129.811 122.820 0.155 0.000 2.343 122 A HA 0.772 5.070 4.320 -0.036 0.000 0.316 122 A C -1.478 176.153 177.584 0.078 0.000 1.104 122 A CA -0.495 51.606 52.037 0.107 0.000 0.768 122 A CB 1.551 20.591 19.000 0.067 0.000 1.213 122 A HN 0.431 nan 8.150 nan 0.000 0.456 123 V N 2.235 122.189 119.914 0.067 0.000 2.384 123 V HA 0.582 4.680 4.120 -0.036 0.000 0.287 123 V C 0.039 176.176 176.094 0.072 0.000 1.020 123 V CA -0.268 62.066 62.300 0.056 0.000 0.850 123 V CB 1.515 33.342 31.823 0.007 0.000 0.987 123 V HN 0.885 nan 8.190 nan 0.000 0.436 124 S N 5.955 121.715 115.700 0.100 0.000 2.521 124 S HA 0.813 5.261 4.470 -0.036 0.000 0.295 124 S C -0.765 173.926 174.600 0.150 0.000 1.098 124 S CA -0.583 57.688 58.200 0.119 0.000 0.999 124 S CB 1.486 64.749 63.200 0.104 0.000 1.034 124 S HN 0.522 nan 8.310 nan 0.000 0.483 125 L N 3.259 124.569 121.223 0.146 0.000 2.408 125 L HA 0.653 4.972 4.340 -0.036 0.000 0.268 125 L C -1.406 175.516 176.870 0.087 0.000 0.986 125 L CA -0.911 54.002 54.840 0.123 0.000 0.820 125 L CB 1.595 43.698 42.059 0.072 0.000 1.303 125 L HN 0.728 nan 8.230 nan 0.000 0.411 126 Y N 1.748 121.958 120.300 -0.149 0.000 2.441 126 Y HA 0.794 5.322 4.550 -0.036 0.000 0.334 126 Y C -0.292 175.439 175.900 -0.282 0.000 1.061 126 Y CA -0.208 57.646 58.100 -0.410 0.000 1.032 126 Y CB 2.152 40.291 38.460 -0.536 0.000 1.266 126 Y HN 0.683 nan 8.280 nan 0.000 0.441 127 G N 2.124 110.189 108.800 -1.225 0.000 2.539 127 G HA2 0.449 4.387 3.960 -0.036 0.000 0.138 127 G HA3 0.449 4.387 3.960 -0.036 0.000 0.138 127 G C -1.192 173.296 174.900 -0.687 0.000 1.148 127 G CA -0.187 44.344 45.100 -0.948 0.000 1.057 127 G HN 1.001 nan 8.290 nan 0.000 0.511 128 T N -1.617 112.712 114.554 -0.374 0.000 2.900 128 T HA 0.766 5.094 4.350 -0.036 0.000 0.295 128 T C -0.880 173.705 174.700 -0.193 0.000 1.044 128 T CA -0.555 61.401 62.100 -0.240 0.000 0.995 128 T CB 2.205 70.964 68.868 -0.182 0.000 1.072 128 T HN 1.040 nan 8.240 nan 0.000 0.473 129 I N 0.757 121.202 120.570 -0.207 0.000 2.647 129 I HA 0.775 4.924 4.170 -0.036 0.000 0.295 129 I C -0.151 175.800 176.117 -0.278 0.000 1.078 129 I CA -0.285 60.891 61.300 -0.207 0.000 1.048 129 I CB 1.675 39.573 38.000 -0.171 0.000 1.239 129 I HN 1.156 nan 8.210 nan 0.000 0.421 130 G N 4.113 112.797 108.800 -0.194 0.000 2.488 130 G HA2 0.601 4.539 3.960 -0.036 0.000 0.301 130 G HA3 0.601 4.539 3.960 -0.036 0.000 0.301 130 G C -1.528 173.307 174.900 -0.107 0.000 1.339 130 G CA -0.235 44.761 45.100 -0.174 0.000 0.803 130 G HN 0.865 nan 8.290 nan 0.000 0.482 131 A N 0.249 123.021 122.820 -0.080 0.000 2.448 131 A HA 0.606 4.904 4.320 -0.036 0.000 0.239 131 A C -1.479 176.075 177.584 -0.051 0.000 1.080 131 A CA -0.696 51.310 52.037 -0.053 0.000 0.779 131 A CB -0.021 18.957 19.000 -0.037 0.000 1.026 131 A HN 0.423 nan 8.150 nan 0.000 0.499 132 P HA 0.214 nan 4.420 nan 0.000 0.249 132 P C -0.869 176.412 177.300 -0.032 0.000 1.686 132 P CA 0.795 63.872 63.100 -0.038 0.000 0.873 132 P CB -0.598 31.084 31.700 -0.031 0.000 1.828 133 I N -0.276 120.274 120.570 -0.033 0.000 2.512 133 I HA 0.247 4.395 4.170 -0.036 0.000 0.287 133 I C 0.538 176.637 176.117 -0.030 0.000 1.069 133 I CA -1.205 60.079 61.300 -0.027 0.000 1.056 133 I CB 2.546 40.533 38.000 -0.021 0.000 1.229 133 I HN -0.184 nan 8.210 nan 0.000 0.429 134 K N 4.368 124.751 120.400 -0.028 0.000 2.530 134 K HA 0.140 4.439 4.320 -0.036 0.000 0.280 134 K C 1.139 177.724 176.600 -0.024 0.000 1.004 134 K CA 1.665 57.935 56.287 -0.029 0.000 1.071 134 K CB 0.234 32.719 32.500 -0.024 0.000 0.876 134 K HN 0.944 nan 8.250 nan 0.000 0.487 135 G N 3.263 112.047 108.800 -0.027 0.000 2.258 135 G HA2 -0.244 3.695 3.960 -0.036 0.000 0.233 135 G HA3 -0.244 3.695 3.960 -0.036 0.000 0.233 135 G C 0.207 175.097 174.900 -0.017 0.000 1.006 135 G CA 0.012 45.101 45.100 -0.018 0.000 0.620 135 G HN 0.556 nan 8.290 nan 0.000 0.511 136 L N 2.473 123.681 121.223 -0.025 0.000 2.437 136 L HA 0.428 4.746 4.340 -0.036 0.000 0.243 136 L C 0.625 177.464 176.870 -0.052 0.000 1.346 136 L CA 0.304 55.129 54.840 -0.025 0.000 1.233 136 L CB -0.600 41.444 42.059 -0.024 0.000 1.436 136 L HN 0.643 nan 8.230 nan 0.000 0.416 137 E N 0.238 120.408 120.200 -0.050 0.000 2.407 137 E HA 0.504 4.832 4.350 -0.036 0.000 0.279 137 E C -1.434 175.138 176.600 -0.047 0.000 1.012 137 E CA -0.922 55.410 56.400 -0.113 0.000 0.800 137 E CB 1.835 31.471 29.700 -0.108 0.000 1.276 137 E HN 0.334 nan 8.360 nan 0.000 0.452 138 H N -1.134 117.927 119.070 -0.015 0.000 2.908 138 H HA 0.527 5.061 4.556 -0.036 0.000 0.350 138 H C -0.849 174.468 175.328 -0.018 0.000 1.217 138 H CA -1.055 54.993 56.048 -0.000 0.000 1.168 138 H CB 0.723 30.499 29.762 0.023 0.000 1.891 138 H HN 0.498 nan 8.280 nan 0.000 0.566 139 E N -0.236 120.129 120.200 0.275 0.000 2.408 139 E HA 0.363 4.691 4.350 -0.036 0.000 0.259 139 E C -0.493 176.248 176.600 0.236 0.000 1.110 139 E CA -0.014 56.473 56.400 0.145 0.000 0.929 139 E CB 0.856 30.716 29.700 0.266 0.000 0.971 139 E HN 0.574 nan 8.360 nan 0.000 0.438 140 T N 1.178 115.743 114.554 0.019 0.000 2.894 140 T HA 0.615 4.943 4.350 -0.036 0.000 0.309 140 T C -1.869 172.853 174.700 0.038 0.000 1.208 140 T CA -0.583 61.589 62.100 0.121 0.000 1.016 140 T CB 0.477 69.367 68.868 0.035 0.000 1.192 140 T HN 0.308 nan 8.240 nan 0.000 0.491 141 F N 0.641 120.665 119.950 0.124 0.000 2.631 141 F HA 0.755 5.261 4.527 -0.036 0.000 0.308 141 F C 0.479 176.336 175.800 0.096 0.000 1.097 141 F CA -0.418 57.674 58.000 0.153 0.000 0.952 141 F CB 2.814 41.908 39.000 0.156 0.000 1.307 141 F HN 0.849 nan 8.300 nan 0.000 0.450 142 G N 0.864 109.845 108.800 0.302 0.000 2.759 142 G HA2 0.605 4.544 3.960 -0.036 0.000 0.297 142 G HA3 0.605 4.544 3.960 -0.036 0.000 0.297 142 G C -2.528 172.469 174.900 0.163 0.000 1.434 142 G CA -0.723 44.491 45.100 0.191 0.000 0.980 142 G HN 0.533 nan 8.290 nan 0.000 0.531 143 V N 0.484 120.475 119.914 0.127 0.000 2.638 143 V HA 0.877 4.975 4.120 -0.036 0.000 0.306 143 V C 0.462 176.607 176.094 0.085 0.000 1.052 143 V CA -0.254 62.106 62.300 0.100 0.000 0.885 143 V CB 1.908 33.784 31.823 0.088 0.000 0.999 143 V HN 1.198 nan 8.190 nan 0.000 0.424 144 G N 3.969 112.815 108.800 0.076 0.000 2.495 144 G HA2 0.827 4.766 3.960 -0.036 0.000 0.318 144 G HA3 0.827 4.766 3.960 -0.036 0.000 0.318 144 G C -1.336 173.624 174.900 0.100 0.000 1.257 144 G CA -0.539 44.609 45.100 0.080 0.000 0.962 144 G HN 0.581 nan 8.290 nan 0.000 0.483 145 I N 1.648 122.300 120.570 0.136 0.000 2.533 145 I HA 0.408 4.557 4.170 -0.036 0.000 0.290 145 I C -0.848 175.427 176.117 0.263 0.000 1.056 145 I CA -0.864 60.562 61.300 0.209 0.000 1.057 145 I CB 2.617 40.748 38.000 0.218 0.000 1.240 145 I HN 0.374 nan 8.210 nan 0.000 0.423 146 N N 3.317 122.178 118.700 0.268 0.000 2.416 146 N HA 0.347 5.065 4.740 -0.036 0.000 0.276 146 N C -1.151 174.314 175.510 -0.075 0.000 1.261 146 N CA -0.659 52.460 53.050 0.116 0.000 0.790 146 N CB 1.583 40.033 38.487 -0.062 0.000 1.554 146 N HN 0.527 nan 8.380 nan 0.000 0.481 147 H N 0.945 119.649 119.070 -0.611 0.000 2.562 147 H HA 0.561 5.096 4.556 -0.035 0.000 0.352 147 H C -0.320 174.715 175.328 -0.490 0.000 1.125 147 H CA -0.171 55.173 56.048 -1.173 0.000 1.379 147 H CB 1.380 30.307 29.762 -1.391 0.000 1.464 147 H HN 0.549 nan 8.280 nan 0.000 0.563 148 I N 0.000 120.354 120.570 -0.360 0.000 2.984 148 I HA 0.000 4.148 4.170 -0.036 0.000 0.288 148 I CA 0.000 61.188 61.300 -0.186 0.000 1.566 148 I CB 0.000 37.949 38.000 -0.086 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494