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 1wmq_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEX XXXTQVEELE 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 0.000 174.792 174.700 0.153 0.000 1.109 2 T CA 0.000 62.192 62.100 0.154 0.000 1.349 2 T CB 0.000 68.903 68.868 0.058 0.000 0.612 3 L N 3.005 124.218 121.223 -0.017 0.000 2.462 3 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 3 L C 0.754 177.566 176.870 -0.096 0.000 1.166 3 L CA -0.551 54.147 54.840 -0.236 0.000 0.880 3 L CB 0.028 41.917 42.059 -0.283 0.000 1.142 3 L HN 0.773 nan 8.230 nan 0.000 0.473 4 H N 3.996 122.982 119.070 -0.140 0.000 2.955 4 H HA -0.021 4.535 4.556 -0.000 0.000 0.290 4 H C 0.992 176.292 175.328 -0.048 0.000 1.047 4 H CA 0.249 56.264 56.048 -0.054 0.000 1.484 4 H CB 0.680 30.430 29.762 -0.020 0.000 1.501 4 H HN 0.436 nan 8.280 nan 0.000 0.521 5 K N 3.880 124.162 120.400 -0.198 0.000 2.218 5 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 5 K C 0.451 177.062 176.600 0.018 0.000 1.046 5 K CA 1.894 58.124 56.287 -0.095 0.000 0.933 5 K CB 0.220 32.640 32.500 -0.133 0.000 0.728 5 K HN 0.848 nan 8.250 nan 0.000 0.454 6 E N -0.647 119.652 120.200 0.165 0.000 2.476 6 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 6 E C 0.332 177.089 176.600 0.262 0.000 1.029 6 E CA -0.112 56.414 56.400 0.209 0.000 0.896 6 E CB 0.320 30.153 29.700 0.222 0.000 1.012 6 E HN 0.156 nan 8.360 nan 0.000 0.475 7 R N 1.278 121.952 120.500 0.290 0.000 2.690 7 R HA 0.247 4.587 4.340 -0.000 0.000 0.419 7 R C -0.183 176.252 176.300 0.226 0.000 1.090 7 R CA -0.343 55.978 56.100 0.368 0.000 1.064 7 R CB 0.575 31.056 30.300 0.303 0.000 1.391 7 R HN -0.106 nan 8.270 nan 0.000 0.586 8 R N 1.511 122.044 120.500 0.055 0.000 2.459 8 R HA 0.071 4.411 4.340 -0.000 0.000 0.301 8 R C 1.372 177.601 176.300 -0.118 0.000 1.286 8 R CA -0.020 56.050 56.100 -0.051 0.000 1.046 8 R CB 0.072 30.332 30.300 -0.065 0.000 1.071 8 R HN 0.291 nan 8.270 nan 0.000 0.512 9 I N 1.975 122.481 120.570 -0.105 0.000 2.248 9 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 9 I C 1.906 177.922 176.117 -0.169 0.000 1.107 9 I CA 1.913 63.077 61.300 -0.226 0.000 1.373 9 I CB -0.037 37.983 38.000 0.034 0.000 1.055 9 I HN 0.720 nan 8.210 nan 0.000 0.418 10 G N 0.304 109.052 108.800 -0.087 0.000 2.434 10 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.214 10 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.214 10 G C 1.723 176.581 174.900 -0.069 0.000 1.202 10 G CA 0.836 45.906 45.100 -0.050 0.000 0.788 10 G HN 0.393 nan 8.290 nan 0.000 0.539 11 R N 0.044 120.495 120.500 -0.081 0.000 2.091 11 R HA 0.026 4.366 4.340 -0.000 0.000 0.238 11 R C 2.568 178.806 176.300 -0.102 0.000 1.136 11 R CA 1.216 57.269 56.100 -0.078 0.000 0.959 11 R CB -0.413 29.843 30.300 -0.074 0.000 0.856 11 R HN 0.390 nan 8.270 nan 0.000 0.437 12 L N 0.663 121.789 121.223 -0.162 0.000 2.046 12 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 12 L C 2.725 179.481 176.870 -0.190 0.000 1.077 12 L CA 1.690 56.400 54.840 -0.217 0.000 0.747 12 L CB -0.542 41.279 42.059 -0.396 0.000 0.896 12 L HN 0.411 nan 8.230 nan 0.000 0.432 13 S N -0.922 114.674 115.700 -0.174 0.000 2.402 13 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 13 S C 1.867 176.442 174.600 -0.043 0.000 1.021 13 S CA 1.023 59.161 58.200 -0.104 0.000 0.974 13 S CB -0.586 62.577 63.200 -0.063 0.000 0.800 13 S HN 0.170 nan 8.310 nan 0.000 0.484 14 V N 2.114 122.009 119.914 -0.031 0.000 2.323 14 V HA -0.033 4.087 4.120 -0.000 0.000 0.244 14 V C 2.583 178.665 176.094 -0.021 0.000 1.041 14 V CA 1.567 63.872 62.300 0.008 0.000 1.025 14 V CB -0.841 30.995 31.823 0.022 0.000 0.656 14 V HN 0.452 nan 8.190 nan 0.000 0.451 15 L N -0.556 120.639 121.223 -0.048 0.000 2.042 15 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 15 L C 2.487 179.323 176.870 -0.055 0.000 1.076 15 L CA 1.364 56.171 54.840 -0.055 0.000 0.749 15 L CB -0.633 41.388 42.059 -0.063 0.000 0.893 15 L HN 0.352 nan 8.230 nan 0.000 0.432 16 L N -0.320 120.866 121.223 -0.062 0.000 2.046 16 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 16 L C 2.276 179.120 176.870 -0.043 0.000 1.077 16 L CA 1.583 56.389 54.840 -0.057 0.000 0.747 16 L CB -0.411 41.607 42.059 -0.069 0.000 0.896 16 L HN 0.101 nan 8.230 nan 0.000 0.432 17 L N -0.946 120.259 121.223 -0.031 0.000 2.109 17 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 17 L C 1.957 178.805 176.870 -0.037 0.000 1.086 17 L CA 1.609 56.441 54.840 -0.014 0.000 0.760 17 L CB -0.347 41.729 42.059 0.028 0.000 0.910 17 L HN 0.262 nan 8.230 nan 0.000 0.437 18 L N -0.839 120.338 121.223 -0.076 0.000 2.591 18 L HA 0.095 4.435 4.340 -0.000 0.000 0.228 18 L C -0.080 176.741 176.870 -0.082 0.000 1.133 18 L CA 0.134 54.892 54.840 -0.136 0.000 0.880 18 L CB -0.434 41.531 42.059 -0.157 0.000 1.033 18 L HN 0.314 nan 8.230 nan 0.000 0.450 19 N N 1.042 119.711 118.700 -0.053 0.000 2.746 19 N HA 0.207 4.947 4.740 -0.000 0.000 0.250 19 N C -0.748 174.744 175.510 -0.030 0.000 1.146 19 N CA -0.435 52.592 53.050 -0.038 0.000 0.828 19 N CB 0.892 39.357 38.487 -0.036 0.000 1.158 19 N HN 0.184 nan 8.380 nan 0.000 0.519 26 Q N 0.711 120.509 119.800 -0.003 0.000 2.212 26 Q HA 0.095 4.435 4.340 -0.000 0.000 0.199 26 Q C 2.263 178.262 176.000 -0.001 0.000 0.950 26 Q CA 1.057 56.855 55.803 -0.007 0.000 0.863 26 Q CB 0.006 28.730 28.738 -0.023 0.000 0.944 26 Q HN 0.360 nan 8.270 nan 0.000 0.465 27 V N 1.119 121.034 119.914 0.002 0.000 2.295 27 V HA -0.260 3.859 4.120 -0.000 0.000 0.246 27 V C 1.952 178.069 176.094 0.038 0.000 1.049 27 V CA 1.851 64.160 62.300 0.016 0.000 1.024 27 V CB -0.454 31.376 31.823 0.012 0.000 0.648 27 V HN 0.366 nan 8.190 nan 0.000 0.447 28 E N -0.271 119.947 120.200 0.030 0.000 2.085 28 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 28 E C 2.283 178.913 176.600 0.050 0.000 0.994 28 E CA 1.583 58.006 56.400 0.038 0.000 0.801 28 E CB -0.053 29.663 29.700 0.026 0.000 0.743 28 E HN 0.711 nan 8.360 nan 0.000 0.453 29 E N 0.644 120.872 120.200 0.045 0.000 2.072 29 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 29 E C 2.209 178.869 176.600 0.101 0.000 0.985 29 E CA 0.517 56.951 56.400 0.058 0.000 0.801 29 E CB 0.057 29.780 29.700 0.039 0.000 0.750 29 E HN 0.165 nan 8.360 nan 0.000 0.452 30 L N 0.765 122.049 121.223 0.102 0.000 2.046 30 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 30 L C 2.422 179.466 176.870 0.291 0.000 1.077 30 L CA 1.440 56.396 54.840 0.194 0.000 0.747 30 L CB -0.382 41.711 42.059 0.056 0.000 0.896 30 L HN 0.180 nan 8.230 nan 0.000 0.432 31 E N -0.185 120.121 120.200 0.177 0.000 2.110 31 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 31 E C 2.307 178.971 176.600 0.106 0.000 0.988 31 E CA 0.789 57.276 56.400 0.145 0.000 0.804 31 E CB -0.072 29.684 29.700 0.095 0.000 0.745 31 E HN 0.411 nan 8.360 nan 0.000 0.458 32 R N 0.799 121.354 120.500 0.093 0.000 2.148 32 R HA -0.114 4.226 4.340 -0.000 0.000 0.227 32 R C 1.017 177.352 176.300 0.058 0.000 1.103 32 R CA 1.196 57.334 56.100 0.062 0.000 0.983 32 R CB -0.099 30.233 30.300 0.054 0.000 0.874 32 R HN 0.136 nan 8.270 nan 0.000 0.451 33 D N -1.067 119.399 120.400 0.110 0.000 2.349 33 D HA 0.070 4.710 4.640 -0.000 0.000 0.224 33 D C 0.904 177.156 176.300 -0.080 0.000 1.029 33 D CA 0.827 54.874 54.000 0.079 0.000 0.879 33 D CB 0.533 41.486 40.800 0.255 0.000 0.906 33 D HN 0.421 nan 8.370 nan 0.000 0.528 34 G N -0.501 108.272 108.800 -0.045 0.000 2.157 34 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.239 34 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.239 34 G C -0.128 174.675 174.900 -0.161 0.000 0.982 34 G CA -0.521 44.499 45.100 -0.134 0.000 0.650 34 G HN 0.207 nan 8.290 nan 0.000 0.527 35 W N 0.842 122.154 121.300 0.020 0.000 2.237 35 W HA 0.685 5.344 4.660 -0.000 0.000 0.335 35 W C 0.549 177.088 176.519 0.033 0.000 1.230 35 W CA -0.569 56.794 57.345 0.030 0.000 1.253 35 W CB 0.741 30.218 29.460 0.027 0.000 1.129 35 W HN -0.216 nan 8.180 nan 0.000 0.590 36 K N 2.389 122.993 120.400 0.339 0.000 2.265 36 K HA 0.562 4.881 4.320 -0.000 0.000 0.267 36 K C -0.923 175.800 176.600 0.205 0.000 0.994 36 K CA -0.696 55.716 56.287 0.209 0.000 0.860 36 K CB 1.239 33.836 32.500 0.162 0.000 1.099 36 K HN 0.282 nan 8.250 nan 0.000 0.448 37 V N 1.092 121.093 119.914 0.145 0.000 3.078 37 V HA 0.606 4.725 4.120 -0.000 0.000 0.311 37 V C -0.451 175.694 176.094 0.085 0.000 1.138 37 V CA -1.120 61.243 62.300 0.106 0.000 1.007 37 V CB 2.122 33.987 31.823 0.070 0.000 1.045 37 V HN 0.985 nan 8.190 nan 0.000 0.432 38 C N 2.660 122.009 119.300 0.082 0.000 3.006 38 C HA 0.834 5.294 4.460 -0.000 0.000 0.359 38 C C -1.413 173.607 174.990 0.051 0.000 1.103 38 C CA -0.648 58.415 59.018 0.075 0.000 1.286 38 C CB 0.246 28.055 27.740 0.114 0.000 1.694 38 C HN 0.909 nan 8.230 nan 0.000 0.511 39 L N 3.322 124.518 121.223 -0.044 0.000 2.342 39 L HA 0.955 5.295 4.340 -0.000 0.000 0.271 39 L C 0.681 177.290 176.870 -0.434 0.000 1.008 39 L CA 0.083 54.803 54.840 -0.201 0.000 0.818 39 L CB 2.186 44.152 42.059 -0.154 0.000 1.296 39 L HN 1.183 nan 8.230 nan 0.000 0.427 40 G N 1.298 109.471 108.800 -1.046 0.000 2.645 40 G HA2 0.666 4.626 3.960 -0.000 0.000 0.292 40 G HA3 0.666 4.626 3.960 -0.000 0.000 0.292 40 G C -2.102 172.078 174.900 -1.200 0.000 1.415 40 G CA -0.620 43.707 45.100 -1.289 0.000 0.785 40 G HN 0.550 nan 8.290 nan 0.000 0.483 41 K N -1.559 118.516 120.400 -0.543 0.000 2.523 41 K HA 0.787 5.107 4.320 -0.000 0.000 0.257 41 K C -1.949 174.703 176.600 0.088 0.000 0.932 41 K CA -0.996 55.194 56.287 -0.162 0.000 0.812 41 K CB 2.713 35.132 32.500 -0.135 0.000 1.326 41 K HN 1.054 nan 8.250 nan 0.000 0.433 42 V N 0.307 120.303 119.914 0.137 0.000 3.000 42 V HA 0.805 4.925 4.120 -0.000 0.000 0.300 42 V C -1.471 174.639 176.094 0.028 0.000 1.251 42 V CA -0.024 62.339 62.300 0.104 0.000 0.972 42 V CB 2.160 34.078 31.823 0.158 0.000 1.065 42 V HN 1.054 nan 8.190 nan 0.000 0.431 43 G N 2.542 111.336 108.800 -0.009 0.000 2.662 43 G HA2 0.766 4.726 3.960 -0.000 0.000 0.302 43 G HA3 0.766 4.726 3.960 -0.000 0.000 0.302 43 G C -1.052 173.816 174.900 -0.053 0.000 1.389 43 G CA 0.083 45.160 45.100 -0.040 0.000 0.998 43 G HN 1.318 nan 8.290 nan 0.000 0.502 44 S N 0.654 116.312 115.700 -0.070 0.000 2.627 44 S HA 0.424 4.894 4.470 -0.000 0.000 0.268 44 S C -0.006 174.541 174.600 -0.088 0.000 1.130 44 S CA -0.563 57.586 58.200 -0.085 0.000 0.819 44 S CB 1.130 64.258 63.200 -0.121 0.000 1.100 44 S HN 0.488 nan 8.310 nan 0.000 0.465 45 M N 1.434 120.981 119.600 -0.087 0.000 2.346 45 M HA 0.323 4.803 4.480 -0.000 0.000 0.280 45 M C -0.944 175.306 176.300 -0.083 0.000 1.075 45 M CA 0.111 55.368 55.300 -0.072 0.000 0.989 45 M CB 0.361 32.931 32.600 -0.050 0.000 1.447 45 M HN 0.373 nan 8.290 nan 0.000 0.511 46 D N 0.538 120.851 120.400 -0.145 0.000 2.471 46 D HA 0.337 4.977 4.640 -0.000 0.000 0.245 46 D C 0.512 176.650 176.300 -0.270 0.000 1.116 46 D CA -0.031 53.836 54.000 -0.222 0.000 0.853 46 D CB 2.020 42.554 40.800 -0.443 0.000 1.123 46 D HN 0.080 nan 8.370 nan 0.000 0.540 47 A N 2.930 125.668 122.820 -0.137 0.000 1.940 47 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 47 A C 1.817 179.339 177.584 -0.102 0.000 1.176 47 A CA 1.291 53.264 52.037 -0.107 0.000 0.631 47 A CB -0.843 18.123 19.000 -0.057 0.000 0.814 47 A HN 0.765 nan 8.150 nan 0.000 0.446 48 H N -0.586 118.467 119.070 -0.028 0.000 2.456 48 H HA -0.035 4.521 4.556 -0.000 0.000 0.296 48 H C 1.521 176.837 175.328 -0.021 0.000 1.079 48 H CA 1.502 57.541 56.048 -0.014 0.000 1.322 48 H CB -0.315 29.447 29.762 0.000 0.000 1.388 48 H HN 0.497 nan 8.280 nan 0.000 0.538 49 K N 0.704 120.843 120.400 -0.435 0.000 2.155 49 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 49 K C 2.419 178.943 176.600 -0.125 0.000 1.052 49 K CA 0.995 57.144 56.287 -0.229 0.000 0.948 49 K CB 0.285 32.612 32.500 -0.289 0.000 0.728 49 K HN 0.091 nan 8.250 nan 0.000 0.448 50 V N 1.832 121.660 119.914 -0.144 0.000 2.307 50 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 50 V C 2.173 178.165 176.094 -0.170 0.000 1.045 50 V CA 1.536 63.755 62.300 -0.136 0.000 1.024 50 V CB -0.364 31.380 31.823 -0.131 0.000 0.651 50 V HN 0.242 nan 8.190 nan 0.000 0.449 51 I N 0.668 121.164 120.570 -0.124 0.000 2.163 51 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 51 I C 2.710 178.781 176.117 -0.077 0.000 1.085 51 I CA 1.671 62.906 61.300 -0.108 0.000 1.347 51 I CB -0.664 37.321 38.000 -0.025 0.000 1.044 51 I HN 0.292 nan 8.210 nan 0.000 0.408 52 A N 0.747 123.555 122.820 -0.020 0.000 1.908 52 A HA -0.189 4.130 4.320 -0.000 0.000 0.218 52 A C 2.549 180.115 177.584 -0.029 0.000 1.181 52 A CA 1.989 54.030 52.037 0.006 0.000 0.627 52 A CB -0.893 18.138 19.000 0.052 0.000 0.818 52 A HN 0.453 nan 8.150 nan 0.000 0.445 53 A N -0.121 122.662 122.820 -0.061 0.000 1.902 53 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 53 A C 2.123 179.619 177.584 -0.145 0.000 1.181 53 A CA 1.569 53.586 52.037 -0.035 0.000 0.623 53 A CB -0.606 18.409 19.000 0.024 0.000 0.818 53 A HN 0.508 nan 8.150 nan 0.000 0.443 54 I N -0.744 119.563 120.570 -0.438 0.000 2.252 54 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 54 I C 2.601 178.596 176.117 -0.203 0.000 1.102 54 I CA 1.715 62.640 61.300 -0.625 0.000 1.385 54 I CB -0.284 37.315 38.000 -0.669 0.000 1.064 54 I HN 0.527 nan 8.210 nan 0.000 0.414 55 E N 0.722 120.855 120.200 -0.111 0.000 2.047 55 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 55 E C 2.089 178.698 176.600 0.015 0.000 0.987 55 E CA 1.920 58.307 56.400 -0.022 0.000 0.799 55 E CB 0.049 29.757 29.700 0.013 0.000 0.752 55 E HN 0.389 nan 8.360 nan 0.000 0.449 56 T N 0.747 115.313 114.554 0.020 0.000 2.788 56 T HA -0.120 4.229 4.350 -0.000 0.000 0.268 56 T C 1.833 176.576 174.700 0.072 0.000 1.044 56 T CA 1.302 63.429 62.100 0.046 0.000 1.139 56 T CB -0.224 68.673 68.868 0.048 0.000 0.867 56 T HN 0.310 nan 8.240 nan 0.000 0.454 57 A N 1.117 124.001 122.820 0.107 0.000 1.929 57 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 57 A C 2.589 180.253 177.584 0.133 0.000 1.176 57 A CA 1.491 53.625 52.037 0.162 0.000 0.628 57 A CB -0.635 18.567 19.000 0.337 0.000 0.816 57 A HN 0.420 nan 8.150 nan 0.000 0.444 58 S N -0.242 115.524 115.700 0.109 0.000 2.383 58 S HA -0.099 4.370 4.470 -0.000 0.000 0.227 58 S C 1.900 176.543 174.600 0.072 0.000 1.026 58 S CA 1.496 59.750 58.200 0.091 0.000 0.981 58 S CB -0.140 63.098 63.200 0.063 0.000 0.818 58 S HN 0.614 nan 8.310 nan 0.000 0.472 59 K N 0.532 120.969 120.400 0.061 0.000 2.186 59 K HA 0.081 4.401 4.320 -0.000 0.000 0.202 59 K C 1.810 178.441 176.600 0.051 0.000 1.052 59 K CA 0.723 57.042 56.287 0.053 0.000 0.965 59 K CB 0.025 32.554 32.500 0.047 0.000 0.746 59 K HN 0.005 nan 8.250 nan 0.000 0.457 60 K N 0.407 120.840 120.400 0.056 0.000 2.228 60 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 60 K C 1.865 178.496 176.600 0.050 0.000 1.051 60 K CA 1.119 57.435 56.287 0.050 0.000 0.960 60 K CB 0.018 32.549 32.500 0.051 0.000 0.743 60 K HN 0.105 nan 8.250 nan 0.000 0.458 61 S N -1.146 114.591 115.700 0.061 0.000 2.558 61 S HA 0.171 4.641 4.470 -0.000 0.000 0.217 61 S C 1.394 176.029 174.600 0.058 0.000 0.975 61 S CA 0.274 58.509 58.200 0.059 0.000 0.912 61 S CB 0.005 63.248 63.200 0.071 0.000 0.776 61 S HN 0.331 nan 8.310 nan 0.000 0.526 62 G N 0.615 109.449 108.800 0.057 0.000 2.143 62 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 62 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 62 G C 0.627 175.565 174.900 0.063 0.000 0.991 62 G CA 0.245 45.377 45.100 0.054 0.000 0.689 62 G HN 0.572 nan 8.290 nan 0.000 0.522 63 V N 0.313 120.271 119.914 0.073 0.000 2.515 63 V HA 0.154 4.274 4.120 -0.000 0.000 0.250 63 V C 1.531 177.670 176.094 0.074 0.000 1.058 63 V CA 2.181 64.532 62.300 0.086 0.000 1.064 63 V CB -0.419 31.463 31.823 0.099 0.000 0.675 63 V HN 0.846 nan 8.190 nan 0.000 0.461 64 I N -3.374 117.233 120.570 0.061 0.000 2.865 64 I HA 0.505 4.675 4.170 -0.000 0.000 0.302 64 I C -0.508 175.635 176.117 0.043 0.000 1.140 64 I CA -1.000 60.329 61.300 0.048 0.000 1.021 64 I CB 1.822 39.847 38.000 0.041 0.000 1.233 64 I HN -0.123 nan 8.210 nan 0.000 0.427 65 Q N 2.309 122.131 119.800 0.037 0.000 2.337 65 Q HA 0.127 4.467 4.340 -0.000 0.000 0.270 65 Q C 0.983 177.007 176.000 0.040 0.000 1.002 65 Q CA 0.327 56.152 55.803 0.036 0.000 0.888 65 Q CB 1.254 30.011 28.738 0.031 0.000 1.222 65 Q HN 0.905 nan 8.270 nan 0.000 0.400 66 S N 1.418 117.141 115.700 0.039 0.000 2.470 66 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 66 S C 0.234 174.860 174.600 0.043 0.000 1.006 66 S CA 0.224 58.449 58.200 0.041 0.000 0.934 66 S CB 0.225 63.447 63.200 0.036 0.000 0.778 66 S HN 0.549 nan 8.310 nan 0.000 0.517 67 E N 1.134 121.359 120.200 0.040 0.000 2.277 67 E HA 0.563 4.913 4.350 -0.000 0.000 0.274 67 E C 0.486 177.118 176.600 0.053 0.000 1.022 67 E CA -0.186 56.239 56.400 0.041 0.000 0.853 67 E CB 1.217 30.936 29.700 0.031 0.000 1.086 67 E HN 0.468 nan 8.360 nan 0.000 0.397 68 G N 0.719 109.556 108.800 0.063 0.000 2.796 68 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.571 68 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.571 68 G C -0.562 174.435 174.900 0.161 0.000 1.370 68 G CA 0.068 45.222 45.100 0.090 0.000 0.856 68 G HN 0.591 nan 8.290 nan 0.000 0.538 69 Y N 0.547 120.852 120.300 0.008 0.000 2.559 69 Y HA 0.244 4.794 4.550 -0.000 0.000 0.279 69 Y C 2.854 178.782 175.900 0.047 0.000 1.117 69 Y CA 1.595 59.707 58.100 0.020 0.000 1.263 69 Y CB -0.382 38.078 38.460 -0.001 0.000 1.230 69 Y HN 0.760 nan 8.280 nan 0.000 0.528 70 R N 0.915 121.405 120.500 -0.016 0.000 2.196 70 R HA -0.282 4.058 4.340 -0.000 0.000 0.244 70 R C 1.847 178.083 176.300 -0.108 0.000 1.121 70 R CA 2.853 58.889 56.100 -0.107 0.000 0.930 70 R CB -0.336 29.943 30.300 -0.035 0.000 0.890 70 R HN 0.495 nan 8.270 nan 0.000 0.435 71 E N -0.587 119.584 120.200 -0.048 0.000 2.152 71 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 71 E C 2.088 178.667 176.600 -0.035 0.000 0.983 71 E CA 1.141 57.519 56.400 -0.036 0.000 0.818 71 E CB 0.057 29.755 29.700 -0.003 0.000 0.758 71 E HN 0.347 nan 8.360 nan 0.000 0.467 72 S N 0.107 115.793 115.700 -0.025 0.000 2.383 72 S HA -0.159 4.310 4.470 -0.000 0.000 0.227 72 S C 1.788 176.356 174.600 -0.053 0.000 1.026 72 S CA 0.706 58.911 58.200 0.008 0.000 0.981 72 S CB -0.275 62.988 63.200 0.106 0.000 0.818 72 S HN 0.400 nan 8.310 nan 0.000 0.472 73 H N 1.385 120.230 119.070 -0.376 0.000 2.357 73 H HA 0.005 4.561 4.556 -0.000 0.000 0.301 73 H C 2.260 177.547 175.328 -0.067 0.000 1.082 73 H CA 1.487 57.301 56.048 -0.391 0.000 1.342 73 H CB -0.261 29.022 29.762 -0.799 0.000 1.389 73 H HN 0.393 nan 8.280 nan 0.000 0.511 74 A N 1.236 124.000 122.820 -0.094 0.000 1.902 74 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 74 A C 2.506 180.039 177.584 -0.084 0.000 1.181 74 A CA 1.437 53.392 52.037 -0.136 0.000 0.623 74 A CB -0.803 18.095 19.000 -0.171 0.000 0.818 74 A HN 0.428 nan 8.150 nan 0.000 0.443 75 L N -1.795 119.400 121.223 -0.047 0.000 2.056 75 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 75 L C 2.265 179.112 176.870 -0.039 0.000 1.078 75 L CA 2.183 57.008 54.840 -0.025 0.000 0.749 75 L CB -0.888 41.170 42.059 -0.003 0.000 0.901 75 L HN 0.506 nan 8.230 nan 0.000 0.433 76 Y N -0.432 119.769 120.300 -0.166 0.000 2.128 76 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 76 Y C 2.729 178.456 175.900 -0.289 0.000 1.154 76 Y CA 2.285 60.246 58.100 -0.231 0.000 1.149 76 Y CB -0.360 37.923 38.460 -0.294 0.000 0.976 76 Y HN 0.355 nan 8.280 nan 0.000 0.505 77 H N -0.836 118.140 119.070 -0.157 0.000 2.423 77 H HA -0.027 4.529 4.556 -0.000 0.000 0.297 77 H C 2.279 177.516 175.328 -0.151 0.000 1.075 77 H CA 1.097 57.034 56.048 -0.185 0.000 1.342 77 H CB -0.393 29.256 29.762 -0.188 0.000 1.395 77 H HN 0.510 nan 8.280 nan 0.000 0.530 78 A N 0.402 123.205 122.820 -0.028 0.000 1.930 78 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 78 A C 2.575 180.121 177.584 -0.063 0.000 1.175 78 A CA 1.807 53.838 52.037 -0.011 0.000 0.627 78 A CB -0.695 18.309 19.000 0.006 0.000 0.815 78 A HN 0.326 nan 8.150 nan 0.000 0.443 79 T N 0.090 114.550 114.554 -0.155 0.000 2.777 79 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 79 T C 1.982 176.541 174.700 -0.234 0.000 1.040 79 T CA 1.507 63.486 62.100 -0.202 0.000 1.141 79 T CB -0.243 68.462 68.868 -0.272 0.000 0.868 79 T HN 0.270 nan 8.240 nan 0.000 0.444 80 M N 1.330 120.727 119.600 -0.339 0.000 2.108 80 M HA -0.062 4.418 4.480 -0.000 0.000 0.261 80 M C 2.211 178.473 176.300 -0.063 0.000 1.066 80 M CA 1.528 56.654 55.300 -0.290 0.000 1.107 80 M CB -1.064 31.342 32.600 -0.323 0.000 1.356 80 M HN 0.381 nan 8.290 nan 0.000 0.406 81 E N 0.025 120.247 120.200 0.038 0.000 2.110 81 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 81 E C 2.054 178.726 176.600 0.120 0.000 0.988 81 E CA 1.238 57.732 56.400 0.158 0.000 0.804 81 E CB -0.102 29.666 29.700 0.113 0.000 0.745 81 E HN 0.505 nan 8.360 nan 0.000 0.458 82 A N 1.153 123.998 122.820 0.043 0.000 1.930 82 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 82 A C 2.152 179.755 177.584 0.031 0.000 1.175 82 A CA 0.847 52.912 52.037 0.046 0.000 0.627 82 A CB -0.524 18.487 19.000 0.019 0.000 0.815 82 A HN 0.137 nan 8.150 nan 0.000 0.443 83 L N -1.185 120.014 121.223 -0.041 0.000 2.265 83 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 83 L C 2.497 179.325 176.870 -0.070 0.000 1.117 83 L CA 0.836 55.624 54.840 -0.085 0.000 0.782 83 L CB -0.602 41.354 42.059 -0.173 0.000 0.914 83 L HN 0.478 nan 8.230 nan 0.000 0.441 84 H N -0.335 118.731 119.070 -0.006 0.000 2.387 84 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 84 H C 2.171 177.518 175.328 0.032 0.000 1.090 84 H CA 1.568 57.623 56.048 0.012 0.000 1.332 84 H CB -0.101 29.670 29.762 0.016 0.000 1.386 84 H HN 0.367 nan 8.280 nan 0.000 0.516 85 G N -0.088 108.812 108.800 0.166 0.000 2.422 85 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.218 85 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.218 85 G C 1.921 176.899 174.900 0.130 0.000 1.140 85 G CA 0.799 45.984 45.100 0.141 0.000 0.775 85 G HN 0.258 nan 8.290 nan 0.000 0.545 86 V N 1.411 121.380 119.914 0.093 0.000 2.407 86 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 86 V C 3.194 179.315 176.094 0.045 0.000 1.041 86 V CA 2.335 64.675 62.300 0.066 0.000 1.040 86 V CB -0.408 31.424 31.823 0.015 0.000 0.671 86 V HN 0.620 nan 8.190 nan 0.000 0.455 87 T N -2.893 111.674 114.554 0.021 0.000 3.051 87 T HA 0.033 4.383 4.350 -0.000 0.000 0.255 87 T C 1.004 175.731 174.700 0.044 0.000 1.085 87 T CA -0.012 62.093 62.100 0.009 0.000 1.109 87 T CB -0.164 68.680 68.868 -0.040 0.000 0.921 87 T HN 0.370 nan 8.240 nan 0.000 0.488 88 R N 1.132 121.679 120.500 0.078 0.000 3.205 88 R HA -0.124 4.216 4.340 -0.000 0.000 0.249 88 R C 1.107 177.459 176.300 0.086 0.000 0.937 88 R CA 0.335 56.492 56.100 0.096 0.000 0.641 88 R CB -1.836 28.517 30.300 0.088 0.000 1.114 88 R HN 0.848 nan 8.270 nan 0.000 0.451 89 G N -1.165 107.699 108.800 0.107 0.000 2.909 89 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.198 89 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.198 89 G C -0.636 174.303 174.900 0.065 0.000 1.124 89 G CA -0.156 44.997 45.100 0.089 0.000 0.796 89 G HN 0.233 nan 8.290 nan 0.000 0.489 90 E N 0.427 120.647 120.200 0.034 0.000 2.216 90 E HA 0.474 4.824 4.350 -0.000 0.000 0.260 90 E C -0.410 176.176 176.600 -0.023 0.000 0.880 90 E CA -0.658 55.749 56.400 0.011 0.000 0.765 90 E CB 1.506 31.214 29.700 0.013 0.000 1.174 90 E HN 0.379 nan 8.360 nan 0.000 0.417 91 M N 4.572 124.139 119.600 -0.055 0.000 3.742 91 M HA 0.209 4.688 4.480 -0.000 0.000 0.197 91 M C -1.210 175.057 176.300 -0.056 0.000 1.417 91 M CA 0.240 55.483 55.300 -0.095 0.000 1.653 91 M CB -0.418 32.087 32.600 -0.158 0.000 1.079 91 M HN 0.306 nan 8.290 nan 0.000 0.558 92 L N 0.505 121.706 121.223 -0.038 0.000 2.401 92 L HA 0.489 4.829 4.340 -0.000 0.000 0.266 92 L C -0.234 176.618 176.870 -0.030 0.000 0.991 92 L CA -0.695 54.130 54.840 -0.024 0.000 0.818 92 L CB 2.229 44.281 42.059 -0.011 0.000 1.321 92 L HN 0.417 nan 8.230 nan 0.000 0.413 93 L N 0.791 121.995 121.223 -0.031 0.000 3.405 93 L HA 0.351 4.690 4.340 -0.000 0.000 0.176 93 L C 2.148 178.999 176.870 -0.031 0.000 1.340 93 L CA 0.752 55.568 54.840 -0.040 0.000 0.975 93 L CB -0.602 41.424 42.059 -0.056 0.000 1.509 93 L HN 0.821 nan 8.230 nan 0.000 0.646 94 G N 0.368 109.150 108.800 -0.030 0.000 2.469 94 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.220 94 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.220 94 G C 1.694 176.587 174.900 -0.011 0.000 1.136 94 G CA 1.312 46.399 45.100 -0.021 0.000 0.759 94 G HN 0.487 nan 8.290 nan 0.000 0.562 95 S N -0.021 115.675 115.700 -0.005 0.000 2.469 95 S HA 0.111 4.580 4.470 -0.000 0.000 0.238 95 S C 1.717 176.315 174.600 -0.003 0.000 0.998 95 S CA 0.599 58.798 58.200 -0.001 0.000 0.957 95 S CB -0.146 63.057 63.200 0.005 0.000 0.764 95 S HN 0.260 nan 8.310 nan 0.000 0.514 96 L N 1.095 122.313 121.223 -0.007 0.000 2.872 96 L HA 0.426 4.766 4.340 -0.000 0.000 0.245 96 L C 0.144 177.007 176.870 -0.011 0.000 1.211 96 L CA -0.411 54.425 54.840 -0.007 0.000 1.013 96 L CB 0.079 42.134 42.059 -0.006 0.000 1.326 96 L HN 0.220 nan 8.230 nan 0.000 0.525 97 L N 1.739 122.954 121.223 -0.013 0.000 3.678 97 L HA -0.248 4.092 4.340 -0.000 0.000 0.425 97 L C 0.340 177.194 176.870 -0.026 0.000 1.240 97 L CA 1.161 55.990 54.840 -0.017 0.000 0.876 97 L CB -1.007 41.045 42.059 -0.012 0.000 1.766 97 L HN 0.663 nan 8.230 nan 0.000 0.917 98 R N -1.656 118.824 120.500 -0.034 0.000 2.808 98 R HA 0.876 5.216 4.340 -0.000 0.000 0.272 98 R C -0.582 175.684 176.300 -0.056 0.000 0.995 98 R CA -0.314 55.757 56.100 -0.049 0.000 0.917 98 R CB 2.033 32.300 30.300 -0.055 0.000 1.217 98 R HN 0.135 nan 8.270 nan 0.000 0.471 99 T N 0.372 114.883 114.554 -0.070 0.000 2.906 99 T HA 0.621 4.971 4.350 -0.000 0.000 0.295 99 T C -1.063 173.582 174.700 -0.090 0.000 1.075 99 T CA -0.529 61.527 62.100 -0.073 0.000 1.005 99 T CB 1.730 70.559 68.868 -0.066 0.000 1.136 99 T HN 0.662 nan 8.240 nan 0.000 0.498 100 V N 0.386 120.246 119.914 -0.089 0.000 2.789 100 V HA 1.000 5.120 4.120 -0.000 0.000 0.311 100 V C 0.042 176.078 176.094 -0.096 0.000 1.073 100 V CA -0.782 61.457 62.300 -0.102 0.000 0.921 100 V CB 1.631 33.396 31.823 -0.096 0.000 1.009 100 V HN 1.170 nan 8.190 nan 0.000 0.426 101 G N 3.797 112.527 108.800 -0.117 0.000 2.605 101 G HA2 0.696 4.655 3.960 -0.000 0.000 0.304 101 G HA3 0.696 4.655 3.960 -0.000 0.000 0.304 101 G C -1.158 173.659 174.900 -0.138 0.000 1.333 101 G CA -0.589 44.446 45.100 -0.109 0.000 0.973 101 G HN 0.782 nan 8.290 nan 0.000 0.507 102 L N 1.198 122.369 121.223 -0.086 0.000 2.333 102 L HA 0.719 5.059 4.340 -0.000 0.000 0.263 102 L C 0.091 176.949 176.870 -0.021 0.000 1.014 102 L CA -1.229 53.565 54.840 -0.076 0.000 0.820 102 L CB 2.847 44.901 42.059 -0.010 0.000 1.352 102 L HN 0.489 nan 8.230 nan 0.000 0.421 103 R N 1.365 121.849 120.500 -0.027 0.000 2.599 103 R HA 0.709 5.049 4.340 -0.000 0.000 0.295 103 R C -1.703 174.637 176.300 0.068 0.000 0.963 103 R CA -0.442 55.629 56.100 -0.049 0.000 0.883 103 R CB 1.660 31.938 30.300 -0.037 0.000 1.171 103 R HN 0.510 nan 8.270 nan 0.000 0.450 104 F N 0.928 120.872 119.950 -0.009 0.000 2.613 104 F HA 0.901 5.428 4.527 -0.000 0.000 0.314 104 F C -1.629 174.174 175.800 0.005 0.000 1.075 104 F CA -1.166 56.833 58.000 -0.001 0.000 0.945 104 F CB 1.757 40.751 39.000 -0.011 0.000 1.310 104 F HN 0.580 nan 8.300 nan 0.000 0.467 105 A N 1.453 124.451 122.820 0.297 0.000 2.449 105 A HA 0.806 5.126 4.320 -0.000 0.000 0.302 105 A C -2.016 175.691 177.584 0.205 0.000 1.048 105 A CA -0.852 51.293 52.037 0.179 0.000 0.708 105 A CB 1.749 20.786 19.000 0.062 0.000 1.274 105 A HN 0.926 nan 8.150 nan 0.000 0.410 106 V N 2.557 122.579 119.914 0.179 0.000 2.483 106 V HA 0.574 4.694 4.120 -0.000 0.000 0.297 106 V C -1.041 175.118 176.094 0.108 0.000 1.027 106 V CA -0.455 61.927 62.300 0.137 0.000 0.855 106 V CB 1.346 33.255 31.823 0.143 0.000 0.995 106 V HN 0.822 nan 8.190 nan 0.000 0.424 107 L N 5.205 126.485 121.223 0.094 0.000 2.365 107 L HA 0.736 5.076 4.340 -0.000 0.000 0.273 107 L C -0.405 176.598 176.870 0.220 0.000 1.000 107 L CA -0.362 54.540 54.840 0.103 0.000 0.819 107 L CB 1.705 43.727 42.059 -0.062 0.000 1.284 107 L HN 0.746 nan 8.230 nan 0.000 0.418 108 R N 3.323 124.029 120.500 0.342 0.000 2.532 108 R HA 0.822 5.162 4.340 -0.000 0.000 0.297 108 R C -0.917 175.672 176.300 0.481 0.000 0.984 108 R CA -0.084 56.236 56.100 0.368 0.000 0.884 108 R CB 1.709 32.141 30.300 0.220 0.000 1.182 108 R HN 0.903 nan 8.270 nan 0.000 0.442 109 G N 1.902 110.952 108.800 0.416 0.000 2.315 109 G HA2 0.010 3.970 3.960 -0.000 0.000 0.294 109 G HA3 0.010 3.970 3.960 -0.000 0.000 0.294 109 G C -1.968 172.991 174.900 0.098 0.000 1.300 109 G CA -0.882 44.217 45.100 -0.002 0.000 0.843 109 G HN 0.494 nan 8.290 nan 0.000 0.527 110 N N 1.195 119.812 118.700 -0.138 0.000 2.439 110 N HA 0.462 5.201 4.740 -0.000 0.000 0.249 110 N C -1.331 174.187 175.510 0.014 0.000 1.003 110 N CA -2.264 50.840 53.050 0.090 0.000 0.942 110 N CB 2.013 40.543 38.487 0.072 0.000 1.115 110 N HN 0.200 nan 8.380 nan 0.000 0.505 111 P HA 0.053 nan 4.420 nan 0.000 0.255 111 P C -0.540 176.582 177.300 -0.298 0.000 1.248 111 P CA 0.304 63.376 63.100 -0.047 0.000 0.807 111 P CB 0.135 31.735 31.700 -0.167 0.000 1.150 112 Y N 0.380 120.652 120.300 -0.047 0.000 2.432 112 Y HA 0.228 4.778 4.550 -0.000 0.000 0.322 112 Y C 2.084 178.013 175.900 0.049 0.000 1.246 112 Y CA -0.490 57.596 58.100 -0.023 0.000 1.268 112 Y CB 0.704 39.116 38.460 -0.079 0.000 1.276 112 Y HN -0.217 nan 8.280 nan 0.000 0.499 113 E N -0.072 120.279 120.200 0.251 0.000 2.152 113 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 113 E C 0.251 176.940 176.600 0.148 0.000 0.983 113 E CA 0.717 57.260 56.400 0.239 0.000 0.818 113 E CB 0.140 29.958 29.700 0.197 0.000 0.758 113 E HN 0.296 nan 8.360 nan 0.000 0.467 114 S N 1.081 116.868 115.700 0.145 0.000 2.465 114 S HA -0.007 4.462 4.470 -0.000 0.000 0.279 114 S C 0.887 175.537 174.600 0.084 0.000 1.201 114 S CA -0.424 57.829 58.200 0.089 0.000 1.053 114 S CB 0.989 64.224 63.200 0.059 0.000 0.953 114 S HN 0.077 nan 8.310 nan 0.000 0.488 115 E N 4.168 124.399 120.200 0.051 0.000 2.333 115 E HA -0.089 4.260 4.350 -0.000 0.000 0.198 115 E C 1.650 178.280 176.600 0.049 0.000 1.007 115 E CA 0.861 57.284 56.400 0.039 0.000 0.845 115 E CB -0.119 29.588 29.700 0.012 0.000 0.766 115 E HN 0.793 nan 8.360 nan 0.000 0.507 116 A N 0.731 123.578 122.820 0.044 0.000 2.168 116 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 116 A C 1.733 179.350 177.584 0.054 0.000 1.152 116 A CA 0.530 52.589 52.037 0.036 0.000 0.716 116 A CB -0.100 18.911 19.000 0.018 0.000 0.794 116 A HN 0.054 nan 8.150 nan 0.000 0.465 117 E N -0.233 120.018 120.200 0.084 0.000 2.418 117 E HA 0.154 4.504 4.350 -0.000 0.000 0.197 117 E C 1.406 178.185 176.600 0.300 0.000 1.026 117 E CA 0.651 57.139 56.400 0.146 0.000 0.862 117 E CB -0.587 29.134 29.700 0.035 0.000 0.799 117 E HN 0.681 nan 8.360 nan 0.000 0.518 118 G N 1.612 110.536 108.800 0.206 0.000 2.645 118 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 118 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 118 G C -0.589 174.494 174.900 0.305 0.000 1.322 118 G CA -0.099 45.108 45.100 0.179 0.000 0.898 118 G HN 0.171 nan 8.290 nan 0.000 0.573 119 D N -0.315 120.203 120.400 0.197 0.000 2.304 119 D HA 0.607 5.247 4.640 -0.000 0.000 0.247 119 D C -0.135 176.318 176.300 0.254 0.000 1.089 119 D CA 0.360 54.507 54.000 0.244 0.000 0.910 119 D CB 0.720 41.591 40.800 0.119 0.000 1.199 119 D HN 0.424 nan 8.370 nan 0.000 0.426 120 W N 0.992 122.401 121.300 0.181 0.000 2.902 120 W HA 0.614 5.274 4.660 -0.000 0.000 0.346 120 W C -0.473 176.157 176.519 0.185 0.000 1.139 120 W CA -0.808 56.660 57.345 0.205 0.000 1.139 120 W CB 1.145 30.769 29.460 0.274 0.000 1.439 120 W HN 0.098 nan 8.180 nan 0.000 0.558 121 I N 1.721 122.499 120.570 0.346 0.000 2.647 121 I HA 0.782 4.952 4.170 -0.000 0.000 0.295 121 I C -1.113 175.131 176.117 0.212 0.000 1.078 121 I CA -0.849 60.593 61.300 0.237 0.000 1.048 121 I CB 1.454 39.530 38.000 0.125 0.000 1.239 121 I HN 0.480 nan 8.210 nan 0.000 0.421 122 A N 6.776 129.695 122.820 0.165 0.000 2.343 122 A HA 0.770 5.090 4.320 -0.000 0.000 0.316 122 A C -1.563 176.073 177.584 0.086 0.000 1.104 122 A CA -0.488 51.621 52.037 0.119 0.000 0.768 122 A CB 1.679 20.730 19.000 0.086 0.000 1.213 122 A HN 0.431 nan 8.150 nan 0.000 0.456 123 V N 2.269 122.225 119.914 0.071 0.000 2.409 123 V HA 0.554 4.674 4.120 -0.000 0.000 0.291 123 V C -0.008 176.129 176.094 0.072 0.000 1.020 123 V CA -0.271 62.063 62.300 0.057 0.000 0.848 123 V CB 1.489 33.315 31.823 0.005 0.000 0.990 123 V HN 0.886 nan 8.190 nan 0.000 0.430 124 S N 6.041 121.801 115.700 0.100 0.000 2.500 124 S HA 0.811 5.281 4.470 -0.000 0.000 0.301 124 S C -0.707 173.982 174.600 0.148 0.000 1.092 124 S CA -0.576 57.695 58.200 0.117 0.000 1.030 124 S CB 1.476 64.739 63.200 0.105 0.000 1.031 124 S HN 0.517 nan 8.310 nan 0.000 0.483 125 L N 3.231 124.540 121.223 0.144 0.000 2.386 125 L HA 0.662 5.002 4.340 -0.000 0.000 0.271 125 L C -1.387 175.545 176.870 0.103 0.000 0.993 125 L CA -0.919 53.996 54.840 0.125 0.000 0.819 125 L CB 1.587 43.689 42.059 0.072 0.000 1.294 125 L HN 0.709 nan 8.230 nan 0.000 0.414 126 Y N 1.580 121.802 120.300 -0.130 0.000 2.479 126 Y HA 0.791 5.341 4.550 -0.000 0.000 0.338 126 Y C -0.290 175.446 175.900 -0.274 0.000 1.055 126 Y CA -0.222 57.651 58.100 -0.377 0.000 1.023 126 Y CB 2.184 40.357 38.460 -0.479 0.000 1.287 126 Y HN 0.696 nan 8.280 nan 0.000 0.447 127 G N 2.001 110.029 108.800 -1.287 0.000 2.498 127 G HA2 0.448 4.407 3.960 -0.000 0.000 0.181 127 G HA3 0.448 4.407 3.960 -0.000 0.000 0.181 127 G C -1.232 173.270 174.900 -0.663 0.000 1.169 127 G CA -0.200 44.340 45.100 -0.935 0.000 0.992 127 G HN 1.034 nan 8.290 nan 0.000 0.490 128 T N -1.679 112.656 114.554 -0.365 0.000 2.907 128 T HA 0.779 5.129 4.350 -0.000 0.000 0.292 128 T C -0.833 173.748 174.700 -0.197 0.000 1.043 128 T CA -0.581 61.376 62.100 -0.238 0.000 1.003 128 T CB 2.249 71.008 68.868 -0.182 0.000 1.084 128 T HN 1.173 nan 8.240 nan 0.000 0.483 129 I N 0.517 120.954 120.570 -0.221 0.000 2.686 129 I HA 0.741 4.911 4.170 -0.000 0.000 0.295 129 I C -0.172 175.765 176.117 -0.299 0.000 1.114 129 I CA -0.209 60.957 61.300 -0.223 0.000 1.038 129 I CB 1.621 39.506 38.000 -0.192 0.000 1.238 129 I HN 1.172 nan 8.210 nan 0.000 0.420 130 G N 4.132 112.812 108.800 -0.201 0.000 2.427 130 G HA2 0.601 4.561 3.960 -0.000 0.000 0.306 130 G HA3 0.601 4.561 3.960 -0.000 0.000 0.306 130 G C -1.595 173.243 174.900 -0.102 0.000 1.280 130 G CA -0.162 44.833 45.100 -0.175 0.000 0.837 130 G HN 0.863 nan 8.290 nan 0.000 0.482 131 A N 0.249 123.025 122.820 -0.072 0.000 2.366 131 A HA 0.684 5.004 4.320 -0.000 0.000 0.249 131 A C -1.793 175.763 177.584 -0.047 0.000 1.084 131 A CA -0.909 51.100 52.037 -0.047 0.000 0.794 131 A CB 0.107 19.089 19.000 -0.031 0.000 1.034 131 A HN 0.444 nan 8.150 nan 0.000 0.491 132 P HA 0.326 nan 4.420 nan 0.000 0.230 132 P C -1.028 176.254 177.300 -0.029 0.000 1.791 132 P CA 0.753 63.832 63.100 -0.036 0.000 1.020 132 P CB -0.603 31.079 31.700 -0.030 0.000 1.977 133 I N 0.145 120.696 120.570 -0.031 0.000 2.680 133 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 133 I C 0.204 176.304 176.117 -0.029 0.000 1.244 133 I CA -1.118 60.167 61.300 -0.025 0.000 1.042 133 I CB 3.164 41.152 38.000 -0.019 0.000 1.277 133 I HN -0.077 nan 8.210 nan 0.000 0.423 134 K N 3.910 124.294 120.400 -0.026 0.000 2.451 134 K HA 0.363 4.683 4.320 -0.000 0.000 0.280 134 K C 1.028 177.615 176.600 -0.022 0.000 1.020 134 K CA 1.404 57.675 56.287 -0.027 0.000 1.008 134 K CB 0.522 33.008 32.500 -0.023 0.000 0.917 134 K HN 0.911 nan 8.250 nan 0.000 0.478 135 G N 3.453 112.239 108.800 -0.023 0.000 2.358 135 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.224 135 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.224 135 G C 0.196 175.089 174.900 -0.011 0.000 1.073 135 G CA 0.047 45.139 45.100 -0.013 0.000 0.635 135 G HN 0.559 nan 8.290 nan 0.000 0.509 136 L N 2.772 123.984 121.223 -0.018 0.000 2.391 136 L HA 0.474 4.814 4.340 -0.000 0.000 0.249 136 L C 0.658 177.504 176.870 -0.040 0.000 1.308 136 L CA 0.273 55.103 54.840 -0.016 0.000 1.209 136 L CB -0.532 41.517 42.059 -0.016 0.000 1.401 136 L HN 0.657 nan 8.230 nan 0.000 0.416 137 E N 0.326 120.505 120.200 -0.036 0.000 2.437 137 E HA 0.547 4.897 4.350 -0.000 0.000 0.280 137 E C -1.422 175.166 176.600 -0.020 0.000 1.044 137 E CA -0.976 55.366 56.400 -0.098 0.000 0.826 137 E CB 1.769 31.406 29.700 -0.106 0.000 1.358 137 E HN 0.338 nan 8.360 nan 0.000 0.459 138 H N -1.521 117.543 119.070 -0.010 0.000 2.960 138 H HA 0.513 5.069 4.556 -0.000 0.000 0.338 138 H C -0.966 174.359 175.328 -0.004 0.000 1.261 138 H CA -1.036 55.017 56.048 0.008 0.000 1.136 138 H CB 0.728 30.508 29.762 0.030 0.000 1.875 138 H HN 0.504 nan 8.280 nan 0.000 0.550 139 E N -0.173 120.199 120.200 0.287 0.000 2.408 139 E HA 0.374 4.724 4.350 -0.000 0.000 0.259 139 E C -0.480 176.284 176.600 0.273 0.000 1.110 139 E CA -0.001 56.504 56.400 0.174 0.000 0.929 139 E CB 0.825 30.709 29.700 0.306 0.000 0.971 139 E HN 0.574 nan 8.360 nan 0.000 0.438 140 T N 1.116 115.710 114.554 0.067 0.000 2.923 140 T HA 0.588 4.937 4.350 -0.000 0.000 0.311 140 T C -1.867 172.895 174.700 0.103 0.000 1.183 140 T CA -0.607 61.594 62.100 0.168 0.000 1.020 140 T CB 0.435 69.331 68.868 0.046 0.000 1.165 140 T HN 0.293 nan 8.240 nan 0.000 0.482 141 F N 0.924 120.956 119.950 0.138 0.000 2.599 141 F HA 0.812 5.339 4.527 -0.000 0.000 0.311 141 F C 0.604 176.464 175.800 0.099 0.000 1.076 141 F CA -0.510 57.586 58.000 0.159 0.000 0.937 141 F CB 2.818 41.913 39.000 0.158 0.000 1.282 141 F HN 0.843 nan 8.300 nan 0.000 0.460 142 G N 0.710 109.690 108.800 0.302 0.000 2.768 142 G HA2 0.580 4.540 3.960 -0.000 0.000 0.297 142 G HA3 0.580 4.540 3.960 -0.000 0.000 0.297 142 G C -2.547 172.445 174.900 0.153 0.000 1.430 142 G CA -0.680 44.531 45.100 0.184 0.000 1.030 142 G HN 0.538 nan 8.290 nan 0.000 0.553 143 V N 0.765 120.753 119.914 0.123 0.000 2.623 143 V HA 0.878 4.998 4.120 -0.000 0.000 0.304 143 V C 0.451 176.596 176.094 0.086 0.000 1.054 143 V CA -0.253 62.107 62.300 0.099 0.000 0.882 143 V CB 1.907 33.783 31.823 0.089 0.000 1.002 143 V HN 1.199 nan 8.190 nan 0.000 0.424 144 G N 4.206 113.052 108.800 0.078 0.000 2.513 144 G HA2 0.829 4.789 3.960 -0.000 0.000 0.317 144 G HA3 0.829 4.789 3.960 -0.000 0.000 0.317 144 G C -1.288 173.673 174.900 0.102 0.000 1.277 144 G CA -0.525 44.624 45.100 0.081 0.000 0.955 144 G HN 0.580 nan 8.290 nan 0.000 0.484 145 I N 1.640 122.293 120.570 0.138 0.000 2.582 145 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 145 I C -0.848 175.425 176.117 0.260 0.000 1.066 145 I CA -0.902 60.525 61.300 0.212 0.000 1.053 145 I CB 2.705 40.846 38.000 0.234 0.000 1.241 145 I HN 0.395 nan 8.210 nan 0.000 0.421 146 N N 2.467 121.329 118.700 0.270 0.000 2.591 146 N HA 0.376 5.116 4.740 -0.000 0.000 0.263 146 N C -1.216 174.238 175.510 -0.094 0.000 1.308 146 N CA -0.759 52.352 53.050 0.102 0.000 0.837 146 N CB 1.438 39.886 38.487 -0.065 0.000 1.548 146 N HN 0.610 nan 8.380 nan 0.000 0.493 147 H N 0.255 118.966 119.070 -0.598 0.000 2.505 147 H HA 0.591 5.147 4.556 -0.000 0.000 0.355 147 H C 0.106 175.141 175.328 -0.489 0.000 1.179 147 H CA -0.537 54.827 56.048 -1.140 0.000 1.343 147 H CB 1.039 29.944 29.762 -1.429 0.000 1.501 147 H HN 0.243 nan 8.280 nan 0.000 0.569 148 I N 0.000 120.361 120.570 -0.348 0.000 2.984 148 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 148 I CA 0.000 61.193 61.300 -0.178 0.000 1.566 148 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494