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 3fwc_1_A DATA FIRST_RESID 15 DATA SEQUENCE SELLEEQKQE IYEAFSLFDM NNDGFLDYHE LKVAMKALGF ELPKREILDL DATA SEQUENCE IDEYDSEGRH LMKYDDFYIV MGEKILKRDP LDEIKRAFQL FDDDHTGKIS DATA SEQUENCE IKNLRRVAKE LGETLTDEEL RAMIEEFDLD GDGEINENEF IAICT 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.630 174.600 0.049 0.000 1.055 15 S CA 0.000 58.241 58.200 0.069 0.000 1.107 15 S CB 0.000 63.268 63.200 0.114 0.000 0.593 16 E N 2.294 122.512 120.200 0.029 0.000 4.052 16 E HA 0.424 4.793 4.350 0.031 0.000 0.219 16 E C -0.781 175.829 176.600 0.017 0.000 1.166 16 E CA -0.537 55.876 56.400 0.022 0.000 1.338 16 E CB 0.481 30.188 29.700 0.012 0.000 1.212 16 E HN 0.382 nan 8.360 nan 0.000 0.432 17 L N 1.623 122.863 121.223 0.029 0.000 2.317 17 L HA 0.443 4.802 4.340 0.031 0.000 0.281 17 L C 0.342 177.235 176.870 0.039 0.000 1.024 17 L CA -1.127 53.725 54.840 0.021 0.000 0.810 17 L CB 1.433 43.494 42.059 0.004 0.000 1.240 17 L HN 0.285 nan 8.230 nan 0.000 0.427 18 L N 1.694 122.936 121.223 0.032 0.000 2.483 18 L HA -0.023 4.336 4.340 0.031 0.000 0.275 18 L C 1.381 178.282 176.870 0.051 0.000 1.220 18 L CA -0.063 54.798 54.840 0.036 0.000 0.833 18 L CB 0.297 42.374 42.059 0.030 0.000 1.102 18 L HN 0.677 nan 8.230 nan 0.000 0.490 19 E N 1.049 121.278 120.200 0.048 0.000 2.118 19 E HA -0.244 4.125 4.350 0.031 0.000 0.195 19 E C 1.843 178.483 176.600 0.067 0.000 0.992 19 E CA 1.830 58.263 56.400 0.056 0.000 0.804 19 E CB 0.107 29.830 29.700 0.039 0.000 0.741 19 E HN 0.717 nan 8.360 nan 0.000 0.458 20 E N -0.260 119.975 120.200 0.059 0.000 2.152 20 E HA -0.211 4.158 4.350 0.031 0.000 0.192 20 E C 2.001 178.650 176.600 0.081 0.000 0.983 20 E CA 0.826 57.266 56.400 0.067 0.000 0.818 20 E CB -0.249 29.483 29.700 0.053 0.000 0.758 20 E HN 0.285 nan 8.360 nan 0.000 0.467 21 Q N 0.856 120.698 119.800 0.070 0.000 2.124 21 Q HA -0.113 4.245 4.340 0.031 0.000 0.202 21 Q C 1.987 178.045 176.000 0.096 0.000 0.977 21 Q CA 1.585 57.429 55.803 0.067 0.000 0.850 21 Q CB 0.002 28.762 28.738 0.037 0.000 0.901 21 Q HN 0.269 nan 8.270 nan 0.000 0.429 22 K N -0.067 120.409 120.400 0.126 0.000 2.148 22 K HA -0.124 4.215 4.320 0.031 0.000 0.204 22 K C 2.152 178.910 176.600 0.263 0.000 1.050 22 K CA 0.744 57.164 56.287 0.221 0.000 0.942 22 K CB 0.140 32.782 32.500 0.237 0.000 0.724 22 K HN 0.114 nan 8.250 nan 0.000 0.446 23 Q N 0.936 120.852 119.800 0.194 0.000 2.083 23 Q HA -0.133 4.226 4.340 0.031 0.000 0.198 23 Q C 1.808 177.959 176.000 0.251 0.000 0.969 23 Q CA 1.345 57.278 55.803 0.218 0.000 0.838 23 Q CB 0.034 28.857 28.738 0.143 0.000 0.900 23 Q HN 0.406 nan 8.270 nan 0.000 0.436 24 E N 0.349 120.663 120.200 0.191 0.000 2.070 24 E HA -0.196 4.173 4.350 0.031 0.000 0.197 24 E C 2.097 178.853 176.600 0.261 0.000 1.004 24 E CA 1.130 57.640 56.400 0.183 0.000 0.805 24 E CB -0.182 29.597 29.700 0.132 0.000 0.744 24 E HN 0.332 nan 8.360 nan 0.000 0.451 25 I N -0.060 120.690 120.570 0.301 0.000 2.202 25 I HA -0.265 3.923 4.170 0.031 0.000 0.242 25 I C 2.459 178.937 176.117 0.601 0.000 1.091 25 I CA 1.093 62.646 61.300 0.423 0.000 1.368 25 I CB -0.275 37.891 38.000 0.278 0.000 1.058 25 I HN 0.144 nan 8.210 nan 0.000 0.410 26 Y N 1.807 122.374 120.300 0.444 0.000 2.242 26 Y HA -0.204 4.364 4.550 0.031 0.000 0.291 26 Y C 2.384 178.440 175.900 0.259 0.000 1.137 26 Y CA 1.566 59.907 58.100 0.402 0.000 1.181 26 Y CB -0.134 38.464 38.460 0.230 0.000 0.989 26 Y HN 0.153 nan 8.280 nan 0.000 0.527 27 E N -0.172 120.156 120.200 0.214 0.000 2.150 27 E HA -0.141 4.228 4.350 0.031 0.000 0.193 27 E C 2.283 178.891 176.600 0.013 0.000 0.985 27 E CA 0.793 57.226 56.400 0.055 0.000 0.814 27 E CB -0.192 29.585 29.700 0.129 0.000 0.752 27 E HN 0.582 nan 8.360 nan 0.000 0.466 28 A N 0.624 123.539 122.820 0.158 0.000 1.929 28 A HA -0.120 4.219 4.320 0.031 0.000 0.216 28 A C 1.874 179.550 177.584 0.154 0.000 1.176 28 A CA 0.655 52.819 52.037 0.212 0.000 0.628 28 A CB -0.490 18.729 19.000 0.364 0.000 0.816 28 A HN 0.293 nan 8.150 nan 0.000 0.444 29 F N 0.813 120.711 119.950 -0.088 0.000 2.128 29 F HA -0.087 4.458 4.527 0.031 0.000 0.295 29 F C 2.581 178.226 175.800 -0.258 0.000 1.100 29 F CA 1.789 59.592 58.000 -0.328 0.000 1.260 29 F CB -0.195 38.632 39.000 -0.288 0.000 1.009 29 F HN 0.181 nan 8.300 nan 0.000 0.476 30 S N 0.654 116.261 115.700 -0.154 0.000 2.383 30 S HA -0.208 4.281 4.470 0.031 0.000 0.229 30 S C 1.825 176.243 174.600 -0.302 0.000 1.030 30 S CA 1.379 59.408 58.200 -0.284 0.000 1.002 30 S CB -0.665 62.264 63.200 -0.452 0.000 0.829 30 S HN 0.371 nan 8.310 nan 0.000 0.467 31 L N 0.077 121.093 121.223 -0.345 0.000 2.456 31 L HA 0.141 4.500 4.340 0.031 0.000 0.224 31 L C 0.561 176.896 176.870 -0.891 0.000 1.148 31 L CA 1.640 56.131 54.840 -0.581 0.000 0.825 31 L CB -0.324 41.331 42.059 -0.673 0.000 0.937 31 L HN 0.272 nan 8.230 nan 0.000 0.450 32 F N -2.480 117.325 119.950 -0.242 0.000 2.781 32 F HA 0.267 4.813 4.527 0.031 0.000 0.322 32 F C 0.625 176.236 175.800 -0.315 0.000 1.108 32 F CA -0.728 57.127 58.000 -0.241 0.000 1.179 32 F CB 0.134 38.997 39.000 -0.228 0.000 1.072 32 F HN -0.138 nan 8.300 nan 0.000 0.545 33 D N 1.550 121.785 120.400 -0.275 0.000 2.688 33 D HA 0.055 4.714 4.640 0.031 0.000 0.228 33 D C 1.694 177.926 176.300 -0.113 0.000 1.116 33 D CA 0.266 54.115 54.000 -0.250 0.000 1.023 33 D CB 0.205 40.845 40.800 -0.266 0.000 1.100 33 D HN -0.007 nan 8.370 nan 0.000 0.487 34 M N 1.368 120.930 119.600 -0.063 0.000 2.144 34 M HA -0.202 4.297 4.480 0.031 0.000 0.260 34 M C 1.139 177.424 176.300 -0.024 0.000 1.067 34 M CA 1.245 56.522 55.300 -0.037 0.000 1.095 34 M CB -0.942 31.658 32.600 -0.001 0.000 1.365 34 M HN 0.333 nan 8.290 nan 0.000 0.406 35 N N -0.963 117.734 118.700 -0.004 0.000 2.234 35 N HA 0.046 4.805 4.740 0.031 0.000 0.227 35 N C -0.361 175.163 175.510 0.024 0.000 1.151 35 N CA -0.075 52.982 53.050 0.011 0.000 0.865 35 N CB -0.746 37.756 38.487 0.025 0.000 1.066 35 N HN 0.113 nan 8.380 nan 0.000 0.515 36 N N 0.827 119.535 118.700 0.012 0.000 2.678 36 N HA -0.209 4.550 4.740 0.031 0.000 0.249 36 N C -0.100 175.459 175.510 0.082 0.000 1.119 36 N CA 1.328 54.397 53.050 0.031 0.000 0.718 36 N CB -0.969 37.529 38.487 0.018 0.000 1.060 36 N HN 0.675 nan 8.380 nan 0.000 0.552 37 D N -1.533 118.939 120.400 0.120 0.000 2.348 37 D HA 0.055 4.714 4.640 0.031 0.000 0.216 37 D C 1.579 178.083 176.300 0.341 0.000 0.970 37 D CA 1.156 55.282 54.000 0.210 0.000 0.889 37 D CB -0.555 40.367 40.800 0.203 0.000 0.912 37 D HN 0.498 nan 8.370 nan 0.000 0.524 38 G N -0.892 108.046 108.800 0.230 0.000 2.176 38 G HA2 -0.233 3.746 3.960 0.031 0.000 0.253 38 G HA3 -0.233 3.746 3.960 0.031 0.000 0.253 38 G C -0.056 174.875 174.900 0.051 0.000 0.979 38 G CA 0.252 45.436 45.100 0.140 0.000 0.641 38 G HN 0.341 nan 8.290 nan 0.000 0.530 39 F N -0.388 119.682 119.950 0.199 0.000 2.598 39 F HA 0.822 5.368 4.527 0.032 0.000 0.327 39 F C 0.457 176.274 175.800 0.029 0.000 1.057 39 F CA -1.178 56.940 58.000 0.197 0.000 0.957 39 F CB 1.660 40.740 39.000 0.134 0.000 1.278 39 F HN -0.048 nan 8.300 nan 0.000 0.484 40 L N 2.045 123.392 121.223 0.206 0.000 2.365 40 L HA 0.414 4.773 4.340 0.031 0.000 0.273 40 L C -0.788 176.152 176.870 0.117 0.000 1.000 40 L CA -1.032 53.818 54.840 0.016 0.000 0.819 40 L CB 1.811 43.766 42.059 -0.173 0.000 1.284 40 L HN 0.622 nan 8.230 nan 0.000 0.418 41 D N 0.841 121.293 120.400 0.088 0.000 2.451 41 D HA -0.033 4.626 4.640 0.031 0.000 0.259 41 D C 0.917 177.273 176.300 0.093 0.000 1.201 41 D CA -0.374 53.698 54.000 0.119 0.000 1.028 41 D CB 0.756 41.628 40.800 0.121 0.000 1.095 41 D HN 0.538 nan 8.370 nan 0.000 0.539 42 Y N 0.324 120.612 120.300 -0.020 0.000 2.081 42 Y HA -0.345 4.225 4.550 0.032 0.000 0.280 42 Y C 2.392 178.227 175.900 -0.109 0.000 1.163 42 Y CA 2.202 60.249 58.100 -0.089 0.000 1.135 42 Y CB -0.307 38.037 38.460 -0.193 0.000 0.970 42 Y HN 0.423 nan 8.280 nan 0.000 0.498 43 H N 0.233 119.340 119.070 0.061 0.000 2.319 43 H HA -0.139 4.435 4.556 0.031 0.000 0.299 43 H C 2.133 177.324 175.328 -0.229 0.000 1.092 43 H CA 2.020 58.017 56.048 -0.084 0.000 1.302 43 H CB -0.330 29.469 29.762 0.062 0.000 1.373 43 H HN 0.589 nan 8.280 nan 0.000 0.497 44 E N 0.157 120.333 120.200 -0.040 0.000 2.072 44 E HA -0.122 4.246 4.350 0.031 0.000 0.191 44 E C 2.282 178.722 176.600 -0.267 0.000 0.985 44 E CA 0.519 56.826 56.400 -0.156 0.000 0.801 44 E CB -0.087 29.577 29.700 -0.059 0.000 0.750 44 E HN 0.083 nan 8.360 nan 0.000 0.452 45 L N 2.021 123.135 121.223 -0.183 0.000 2.042 45 L HA -0.231 4.128 4.340 0.031 0.000 0.210 45 L C 2.176 178.942 176.870 -0.174 0.000 1.076 45 L CA 1.976 56.748 54.840 -0.115 0.000 0.749 45 L CB -0.394 41.644 42.059 -0.035 0.000 0.893 45 L HN -0.071 nan 8.230 nan 0.000 0.432 46 K N -0.964 119.228 120.400 -0.346 0.000 2.148 46 K HA -0.106 4.233 4.320 0.031 0.000 0.204 46 K C 1.717 178.160 176.600 -0.261 0.000 1.050 46 K CA 1.686 57.772 56.287 -0.335 0.000 0.942 46 K CB -0.063 32.115 32.500 -0.537 0.000 0.724 46 K HN 0.436 nan 8.250 nan 0.000 0.446 47 V N -2.171 117.503 119.914 -0.400 0.000 2.725 47 V HA 0.148 4.287 4.120 0.031 0.000 0.247 47 V C 2.303 178.018 176.094 -0.632 0.000 1.058 47 V CA 0.969 62.935 62.300 -0.556 0.000 1.080 47 V CB -0.618 30.680 31.823 -0.876 0.000 0.713 47 V HN 0.269 nan 8.190 nan 0.000 0.465 48 A N 0.714 123.180 122.820 -0.589 0.000 1.883 48 A HA -0.160 4.179 4.320 0.031 0.000 0.217 48 A C 2.291 179.992 177.584 0.195 0.000 1.186 48 A CA 2.532 54.523 52.037 -0.077 0.000 0.624 48 A CB -0.615 18.391 19.000 0.010 0.000 0.822 48 A HN 0.515 nan 8.150 nan 0.000 0.444 49 M N -1.099 118.600 119.600 0.166 0.000 2.159 49 M HA -0.147 4.352 4.480 0.031 0.000 0.263 49 M C 2.252 178.649 176.300 0.161 0.000 1.063 49 M CA 1.876 57.304 55.300 0.213 0.000 1.110 49 M CB -0.234 32.447 32.600 0.134 0.000 1.374 49 M HN 0.459 nan 8.290 nan 0.000 0.411 50 K N 0.488 120.917 120.400 0.048 0.000 2.211 50 K HA -0.061 4.277 4.320 0.031 0.000 0.203 50 K C 1.771 178.394 176.600 0.039 0.000 1.050 50 K CA 1.142 57.442 56.287 0.021 0.000 0.945 50 K CB -0.001 32.483 32.500 -0.027 0.000 0.732 50 K HN 0.277 nan 8.250 nan 0.000 0.451 51 A N 0.630 123.510 122.820 0.099 0.000 2.121 51 A HA -0.032 4.307 4.320 0.031 0.000 0.218 51 A C 1.554 179.203 177.584 0.108 0.000 1.154 51 A CA 0.888 53.018 52.037 0.154 0.000 0.679 51 A CB -0.194 18.991 19.000 0.309 0.000 0.795 51 A HN 0.314 nan 8.150 nan 0.000 0.458 52 L N -1.865 119.413 121.223 0.092 0.000 2.728 52 L HA 0.310 4.668 4.340 0.031 0.000 0.238 52 L C 1.494 178.165 176.870 -0.332 0.000 1.143 52 L CA 0.428 55.270 54.840 0.003 0.000 0.937 52 L CB 0.161 42.335 42.059 0.192 0.000 1.225 52 L HN 0.495 nan 8.230 nan 0.000 0.507 53 G N 0.025 108.675 108.800 -0.250 0.000 2.176 53 G HA2 -0.295 3.684 3.960 0.031 0.000 0.253 53 G HA3 -0.295 3.684 3.960 0.031 0.000 0.253 53 G C -0.025 174.639 174.900 -0.392 0.000 0.979 53 G CA -0.333 44.556 45.100 -0.351 0.000 0.641 53 G HN 0.169 nan 8.290 nan 0.000 0.530 54 F N 1.845 121.795 119.950 0.000 0.000 2.415 54 F HA 0.602 5.148 4.527 0.031 0.000 0.348 54 F C 0.567 176.358 175.800 -0.016 0.000 1.119 54 F CA -0.973 57.018 58.000 -0.014 0.000 1.069 54 F CB 1.319 40.299 39.000 -0.033 0.000 1.124 54 F HN 0.090 nan 8.300 nan 0.000 0.472 55 E N 4.860 125.159 120.200 0.166 0.000 2.218 55 E HA 0.635 5.004 4.350 0.031 0.000 0.263 55 E C -1.271 175.376 176.600 0.077 0.000 0.879 55 E CA -0.711 55.740 56.400 0.085 0.000 0.762 55 E CB 2.605 32.335 29.700 0.050 0.000 1.166 55 E HN 0.466 nan 8.360 nan 0.000 0.415 56 L N 2.922 124.178 121.223 0.054 0.000 2.371 56 L HA 0.493 4.852 4.340 0.031 0.000 0.262 56 L C -2.409 174.496 176.870 0.058 0.000 1.006 56 L CA -2.228 52.642 54.840 0.050 0.000 0.818 56 L CB 1.827 43.907 42.059 0.035 0.000 1.354 56 L HN 0.327 nan 8.230 nan 0.000 0.415 57 P HA 0.105 nan 4.420 nan 0.000 0.266 57 P C 0.017 177.384 177.300 0.112 0.000 1.195 57 P CA -0.196 62.949 63.100 0.074 0.000 0.768 57 P CB 0.575 32.307 31.700 0.054 0.000 0.838 58 K N 2.005 122.492 120.400 0.144 0.000 2.089 58 K HA -0.262 4.077 4.320 0.031 0.000 0.210 58 K C 2.024 178.714 176.600 0.149 0.000 1.048 58 K CA 1.678 58.095 56.287 0.216 0.000 0.926 58 K CB -0.124 32.434 32.500 0.096 0.000 0.714 58 K HN 0.390 nan 8.250 nan 0.000 0.448 59 R N 1.247 121.794 120.500 0.077 0.000 2.070 59 R HA -0.148 4.210 4.340 0.031 0.000 0.233 59 R C 2.030 178.374 176.300 0.073 0.000 1.137 59 R CA 1.463 57.596 56.100 0.055 0.000 0.945 59 R CB 0.016 30.335 30.300 0.033 0.000 0.845 59 R HN 0.166 nan 8.270 nan 0.000 0.430 60 E N 0.712 120.954 120.200 0.069 0.000 2.048 60 E HA -0.270 4.099 4.350 0.031 0.000 0.202 60 E C 2.101 178.749 176.600 0.079 0.000 1.021 60 E CA 1.995 58.431 56.400 0.060 0.000 0.825 60 E CB -0.375 29.353 29.700 0.047 0.000 0.756 60 E HN 0.467 nan 8.360 nan 0.000 0.454 61 I N 0.964 121.598 120.570 0.107 0.000 2.163 61 I HA -0.306 3.882 4.170 0.031 0.000 0.243 61 I C 2.658 178.876 176.117 0.168 0.000 1.085 61 I CA 1.029 62.401 61.300 0.120 0.000 1.347 61 I CB -0.381 37.688 38.000 0.113 0.000 1.044 61 I HN 0.072 nan 8.210 nan 0.000 0.408 62 L N 0.273 121.619 121.223 0.206 0.000 2.042 62 L HA -0.256 4.102 4.340 0.031 0.000 0.210 62 L C 2.189 179.130 176.870 0.118 0.000 1.076 62 L CA 1.329 56.272 54.840 0.172 0.000 0.749 62 L CB -0.732 41.389 42.059 0.102 0.000 0.893 62 L HN 0.256 nan 8.230 nan 0.000 0.432 63 D N 0.051 120.505 120.400 0.091 0.000 2.149 63 D HA -0.165 4.493 4.640 0.031 0.000 0.198 63 D C 2.381 178.733 176.300 0.087 0.000 0.990 63 D CA 1.122 55.162 54.000 0.067 0.000 0.839 63 D CB -0.182 40.646 40.800 0.048 0.000 0.948 63 D HN 0.260 nan 8.370 nan 0.000 0.460 64 L N 0.332 121.625 121.223 0.116 0.000 2.046 64 L HA -0.143 4.216 4.340 0.031 0.000 0.208 64 L C 2.529 179.542 176.870 0.239 0.000 1.077 64 L CA 0.767 55.718 54.840 0.185 0.000 0.747 64 L CB -0.342 41.801 42.059 0.140 0.000 0.896 64 L HN 0.052 nan 8.230 nan 0.000 0.432 65 I N 0.005 120.679 120.570 0.174 0.000 2.163 65 I HA -0.314 3.875 4.170 0.031 0.000 0.243 65 I C 2.072 178.259 176.117 0.115 0.000 1.085 65 I CA 1.397 62.797 61.300 0.167 0.000 1.347 65 I CB -0.443 37.651 38.000 0.158 0.000 1.044 65 I HN 0.304 nan 8.210 nan 0.000 0.408 66 D N 0.335 120.769 120.400 0.055 0.000 2.178 66 D HA -0.201 4.458 4.640 0.031 0.000 0.202 66 D C 2.001 178.299 176.300 -0.004 0.000 0.974 66 D CA 0.959 54.947 54.000 -0.019 0.000 0.841 66 D CB -0.210 40.575 40.800 -0.025 0.000 0.953 66 D HN 0.426 nan 8.370 nan 0.000 0.478 67 E N -0.612 119.600 120.200 0.021 0.000 2.106 67 E HA -0.168 4.201 4.350 0.031 0.000 0.192 67 E C 0.890 177.391 176.600 -0.165 0.000 0.984 67 E CA 0.793 57.143 56.400 -0.084 0.000 0.806 67 E CB 0.053 29.691 29.700 -0.104 0.000 0.750 67 E HN 0.349 nan 8.360 nan 0.000 0.458 68 Y N -0.059 120.251 120.300 0.016 0.000 2.458 68 Y HA 0.132 4.701 4.550 0.032 0.000 0.256 68 Y C 0.150 176.077 175.900 0.046 0.000 1.159 68 Y CA -0.288 57.831 58.100 0.032 0.000 1.261 68 Y CB 0.682 39.169 38.460 0.046 0.000 1.119 68 Y HN -0.080 nan 8.280 nan 0.000 0.524 69 D N 0.097 120.579 120.400 0.138 0.000 2.498 69 D HA -0.025 4.633 4.640 0.031 0.000 0.229 69 D C 1.451 177.789 176.300 0.062 0.000 1.188 69 D CA 0.306 54.360 54.000 0.091 0.000 1.028 69 D CB 0.520 41.311 40.800 -0.016 0.000 1.087 69 D HN 0.090 nan 8.370 nan 0.000 0.510 70 S N 2.542 118.304 115.700 0.103 0.000 2.419 70 S HA -0.125 4.364 4.470 0.031 0.000 0.233 70 S C 1.537 176.176 174.600 0.065 0.000 1.016 70 S CA 0.927 59.173 58.200 0.078 0.000 0.974 70 S CB 0.100 63.361 63.200 0.101 0.000 0.786 70 S HN 0.379 nan 8.310 nan 0.000 0.492 71 E N -0.028 120.220 120.200 0.079 0.000 2.216 71 E HA 0.192 4.561 4.350 0.031 0.000 0.192 71 E C 1.619 178.231 176.600 0.020 0.000 0.973 71 E CA 0.823 57.255 56.400 0.053 0.000 0.851 71 E CB -0.283 29.451 29.700 0.056 0.000 0.804 71 E HN 0.607 nan 8.360 nan 0.000 0.477 72 G N 1.497 110.298 108.800 0.002 0.000 2.141 72 G HA2 -0.299 3.680 3.960 0.031 0.000 0.231 72 G HA3 -0.299 3.680 3.960 0.031 0.000 0.231 72 G C 0.928 175.844 174.900 0.027 0.000 0.984 72 G CA 0.332 45.422 45.100 -0.017 0.000 0.660 72 G HN 0.215 nan 8.290 nan 0.000 0.525 73 R N -0.416 120.097 120.500 0.023 0.000 2.334 73 R HA 0.285 4.643 4.340 0.031 0.000 0.220 73 R C 0.979 177.375 176.300 0.160 0.000 0.917 73 R CA 0.193 56.327 56.100 0.057 0.000 1.073 73 R CB -0.095 30.161 30.300 -0.074 0.000 1.056 73 R HN 0.603 nan 8.270 nan 0.000 0.506 74 H N -0.826 118.266 119.070 0.036 0.000 2.791 74 H HA -0.176 4.399 4.556 0.031 0.000 0.302 74 H C -0.920 174.463 175.328 0.092 0.000 1.198 74 H CA 0.849 56.933 56.048 0.060 0.000 1.145 74 H CB -1.439 28.344 29.762 0.036 0.000 1.385 74 H HN 0.144 nan 8.280 nan 0.000 0.409 75 L N -0.692 120.641 121.223 0.183 0.000 2.303 75 L HA 0.595 4.953 4.340 0.031 0.000 0.256 75 L C 0.065 177.132 176.870 0.329 0.000 1.034 75 L CA -1.043 53.946 54.840 0.249 0.000 0.832 75 L CB 2.000 44.200 42.059 0.235 0.000 1.403 75 L HN 0.156 nan 8.230 nan 0.000 0.419 76 M N 2.034 121.854 119.600 0.367 0.000 2.253 76 M HA 0.406 4.904 4.480 0.031 0.000 0.314 76 M C -0.981 175.515 176.300 0.328 0.000 1.019 76 M CA -0.645 54.849 55.300 0.323 0.000 0.932 76 M CB 1.668 34.419 32.600 0.252 0.000 1.606 76 M HN 0.552 nan 8.290 nan 0.000 0.430 77 K N 2.749 123.244 120.400 0.158 0.000 2.168 77 K HA 0.110 4.449 4.320 0.031 0.000 0.258 77 K C 0.257 176.816 176.600 -0.068 0.000 1.010 77 K CA -0.595 55.599 56.287 -0.155 0.000 0.929 77 K CB 0.636 32.977 32.500 -0.266 0.000 0.998 77 K HN 0.693 nan 8.250 nan 0.000 0.479 78 Y N 1.317 121.346 120.300 -0.453 0.000 2.224 78 Y HA -0.266 4.303 4.550 0.030 0.000 0.289 78 Y C 1.317 177.028 175.900 -0.314 0.000 1.146 78 Y CA 2.015 59.577 58.100 -0.897 0.000 1.182 78 Y CB -0.148 37.612 38.460 -1.167 0.000 0.983 78 Y HN 0.787 nan 8.280 nan 0.000 0.524 79 D N 0.264 120.536 120.400 -0.214 0.000 2.104 79 D HA -0.188 4.471 4.640 0.031 0.000 0.194 79 D C 1.690 177.886 176.300 -0.174 0.000 0.994 79 D CA 1.807 55.694 54.000 -0.188 0.000 0.830 79 D CB -0.318 40.439 40.800 -0.071 0.000 0.959 79 D HN 0.466 nan 8.370 nan 0.000 0.452 80 D N -0.651 119.657 120.400 -0.153 0.000 2.183 80 D HA -0.112 4.547 4.640 0.031 0.000 0.203 80 D C 1.832 177.918 176.300 -0.357 0.000 0.969 80 D CA 0.203 54.025 54.000 -0.298 0.000 0.842 80 D CB -0.464 40.157 40.800 -0.297 0.000 0.957 80 D HN 0.229 nan 8.370 nan 0.000 0.484 81 F N 0.387 120.134 119.950 -0.338 0.000 2.216 81 F HA -0.229 4.316 4.527 0.030 0.000 0.300 81 F C 2.154 177.779 175.800 -0.291 0.000 1.085 81 F CA 1.005 58.856 58.000 -0.248 0.000 1.326 81 F CB -0.225 38.735 39.000 -0.067 0.000 1.027 81 F HN -0.054 nan 8.300 nan 0.000 0.497 82 Y N 0.210 120.236 120.300 -0.457 0.000 2.314 82 Y HA -0.072 4.496 4.550 0.030 0.000 0.293 82 Y C 1.989 177.682 175.900 -0.344 0.000 1.129 82 Y CA 1.508 59.333 58.100 -0.457 0.000 1.201 82 Y CB -0.205 37.925 38.460 -0.550 0.000 0.999 82 Y HN 0.091 nan 8.280 nan 0.000 0.541 83 I N -1.270 119.203 120.570 -0.161 0.000 2.162 83 I HA -0.254 3.935 4.170 0.031 0.000 0.238 83 I C 2.155 178.109 176.117 -0.272 0.000 1.076 83 I CA 1.082 62.293 61.300 -0.148 0.000 1.353 83 I CB -0.527 37.440 38.000 -0.056 0.000 1.063 83 I HN 0.015 nan 8.210 nan 0.000 0.408 84 V N 0.648 120.341 119.914 -0.369 0.000 2.287 84 V HA -0.312 3.827 4.120 0.031 0.000 0.248 84 V C 2.543 178.369 176.094 -0.447 0.000 1.053 84 V CA 1.648 63.730 62.300 -0.362 0.000 1.027 84 V CB -0.547 31.033 31.823 -0.405 0.000 0.646 84 V HN 0.360 nan 8.190 nan 0.000 0.447 85 M N 0.414 119.655 119.600 -0.600 0.000 2.064 85 M HA -0.011 4.488 4.480 0.031 0.000 0.260 85 M C 2.472 178.508 176.300 -0.440 0.000 1.073 85 M CA 2.082 57.022 55.300 -0.600 0.000 1.124 85 M CB -2.060 30.057 32.600 -0.805 0.000 1.326 85 M HN 0.416 nan 8.290 nan 0.000 0.410 86 G N 0.206 108.709 108.800 -0.495 0.000 2.547 86 G HA2 -0.273 3.706 3.960 0.031 0.000 0.221 86 G HA3 -0.273 3.706 3.960 0.031 0.000 0.221 86 G C 1.494 176.238 174.900 -0.259 0.000 1.140 86 G CA 1.402 46.248 45.100 -0.423 0.000 0.760 86 G HN 0.550 nan 8.290 nan 0.000 0.583 87 E N 0.383 120.431 120.200 -0.253 0.000 2.012 87 E HA -0.128 4.241 4.350 0.031 0.000 0.197 87 E C 2.578 179.063 176.600 -0.192 0.000 1.007 87 E CA 1.330 57.620 56.400 -0.184 0.000 0.816 87 E CB -0.147 29.453 29.700 -0.168 0.000 0.762 87 E HN 0.400 nan 8.360 nan 0.000 0.451 88 K N 0.406 120.610 120.400 -0.326 0.000 2.211 88 K HA -0.119 4.220 4.320 0.031 0.000 0.204 88 K C 2.083 178.633 176.600 -0.083 0.000 1.047 88 K CA 0.923 56.953 56.287 -0.428 0.000 0.935 88 K CB -0.097 31.704 32.500 -1.166 0.000 0.728 88 K HN 0.203 nan 8.250 nan 0.000 0.452 89 I N 0.931 121.505 120.570 0.008 0.000 2.439 89 I HA -0.219 3.970 4.170 0.031 0.000 0.251 89 I C 2.056 178.220 176.117 0.077 0.000 1.139 89 I CA 0.917 62.328 61.300 0.186 0.000 1.438 89 I CB -0.174 37.884 38.000 0.096 0.000 1.085 89 I HN 0.111 nan 8.210 nan 0.000 0.427 90 L N 0.540 121.764 121.223 0.001 0.000 2.083 90 L HA -0.182 4.177 4.340 0.031 0.000 0.209 90 L C 2.030 178.910 176.870 0.015 0.000 1.083 90 L CA 1.321 56.159 54.840 -0.003 0.000 0.752 90 L CB -0.389 41.652 42.059 -0.029 0.000 0.899 90 L HN 0.132 nan 8.230 nan 0.000 0.433 91 K N 0.664 121.075 120.400 0.018 0.000 2.827 91 K HA 0.091 4.429 4.320 0.031 0.000 0.222 91 K C 0.090 176.733 176.600 0.073 0.000 1.114 91 K CA -0.189 56.115 56.287 0.027 0.000 1.206 91 K CB 0.125 32.626 32.500 0.002 0.000 1.035 91 K HN 0.064 nan 8.250 nan 0.000 0.464 92 R N 1.030 121.585 120.500 0.091 0.000 2.407 92 R HA 0.084 4.443 4.340 0.031 0.000 0.303 92 R C -1.127 175.204 176.300 0.052 0.000 0.981 92 R CA -0.544 55.616 56.100 0.101 0.000 0.905 92 R CB 1.037 31.406 30.300 0.115 0.000 1.099 92 R HN 0.103 nan 8.270 nan 0.000 0.459 93 D N 4.464 124.889 120.400 0.042 0.000 2.317 93 D HA 0.152 4.811 4.640 0.031 0.000 0.252 93 D C -1.597 174.715 176.300 0.021 0.000 1.174 93 D CA -1.949 52.068 54.000 0.028 0.000 0.866 93 D CB 1.678 42.495 40.800 0.027 0.000 1.127 93 D HN 0.269 nan 8.370 nan 0.000 0.467 94 P HA -0.184 nan 4.420 nan 0.000 0.217 94 P C 1.336 178.644 177.300 0.012 0.000 1.151 94 P CA 0.520 63.625 63.100 0.008 0.000 0.849 94 P CB 0.177 31.876 31.700 -0.002 0.000 0.787 95 L N 0.163 121.395 121.223 0.014 0.000 2.023 95 L HA -0.135 4.224 4.340 0.031 0.000 0.205 95 L C 1.408 178.304 176.870 0.043 0.000 1.073 95 L CA 2.069 56.922 54.840 0.022 0.000 0.745 95 L CB -1.490 40.579 42.059 0.017 0.000 0.900 95 L HN -0.169 nan 8.230 nan 0.000 0.435 96 D N -0.521 119.902 120.400 0.037 0.000 2.190 96 D HA -0.190 4.469 4.640 0.031 0.000 0.200 96 D C 2.047 178.379 176.300 0.053 0.000 0.992 96 D CA 1.224 55.249 54.000 0.043 0.000 0.854 96 D CB -0.031 40.786 40.800 0.027 0.000 0.936 96 D HN 0.418 nan 8.370 nan 0.000 0.462 97 E N 0.170 120.398 120.200 0.046 0.000 2.072 97 E HA -0.085 4.284 4.350 0.031 0.000 0.191 97 E C 2.362 179.034 176.600 0.120 0.000 0.985 97 E CA 0.487 56.921 56.400 0.058 0.000 0.801 97 E CB -0.130 29.592 29.700 0.037 0.000 0.750 97 E HN 0.420 nan 8.360 nan 0.000 0.452 98 I N 0.988 121.632 120.570 0.123 0.000 2.361 98 I HA -0.253 3.936 4.170 0.031 0.000 0.251 98 I C 2.353 178.674 176.117 0.340 0.000 1.133 98 I CA 1.081 62.510 61.300 0.214 0.000 1.413 98 I CB -0.139 37.913 38.000 0.086 0.000 1.073 98 I HN 0.019 nan 8.210 nan 0.000 0.424 99 K N 0.505 121.035 120.400 0.217 0.000 2.044 99 K HA -0.034 4.305 4.320 0.031 0.000 0.204 99 K C 2.256 178.970 176.600 0.191 0.000 1.049 99 K CA 0.733 57.156 56.287 0.226 0.000 0.945 99 K CB -0.103 32.488 32.500 0.152 0.000 0.724 99 K HN 0.181 nan 8.250 nan 0.000 0.440 100 R N 0.661 121.240 120.500 0.132 0.000 2.139 100 R HA -0.143 4.215 4.340 0.031 0.000 0.243 100 R C 2.289 178.657 176.300 0.112 0.000 1.145 100 R CA 1.389 57.542 56.100 0.089 0.000 0.976 100 R CB -0.285 30.048 30.300 0.056 0.000 0.866 100 R HN 0.197 nan 8.270 nan 0.000 0.449 101 A N 0.503 123.442 122.820 0.198 0.000 1.873 101 A HA -0.178 4.161 4.320 0.031 0.000 0.215 101 A C 1.892 179.608 177.584 0.221 0.000 1.186 101 A CA 0.989 53.203 52.037 0.294 0.000 0.616 101 A CB -0.631 18.659 19.000 0.484 0.000 0.823 101 A HN 0.386 nan 8.150 nan 0.000 0.442 102 F N 0.999 120.834 119.950 -0.192 0.000 2.250 102 F HA -0.177 4.369 4.527 0.031 0.000 0.301 102 F C 2.213 177.888 175.800 -0.208 0.000 1.077 102 F CA 1.957 59.602 58.000 -0.591 0.000 1.348 102 F CB -0.408 38.278 39.000 -0.524 0.000 1.040 102 F HN 0.347 nan 8.300 nan 0.000 0.509 103 Q N -0.080 119.583 119.800 -0.229 0.000 2.137 103 Q HA -0.078 4.280 4.340 0.031 0.000 0.198 103 Q C 2.353 178.247 176.000 -0.177 0.000 0.960 103 Q CA 1.420 57.068 55.803 -0.259 0.000 0.847 103 Q CB -0.174 28.510 28.738 -0.089 0.000 0.915 103 Q HN 0.445 nan 8.270 nan 0.000 0.448 104 L N -0.597 120.581 121.223 -0.074 0.000 2.046 104 L HA -0.172 4.187 4.340 0.031 0.000 0.208 104 L C 1.997 178.784 176.870 -0.139 0.000 1.077 104 L CA 1.102 55.890 54.840 -0.086 0.000 0.747 104 L CB -0.328 41.696 42.059 -0.058 0.000 0.896 104 L HN 0.210 nan 8.230 nan 0.000 0.432 105 F N 0.161 119.972 119.950 -0.231 0.000 2.134 105 F HA -0.205 4.339 4.527 0.029 0.000 0.299 105 F C 1.346 176.992 175.800 -0.256 0.000 1.097 105 F CA 1.281 59.153 58.000 -0.214 0.000 1.264 105 F CB -0.176 38.676 39.000 -0.248 0.000 1.001 105 F HN 0.075 nan 8.300 nan 0.000 0.479 106 D N 0.001 120.278 120.400 -0.205 0.000 2.518 106 D HA 0.065 4.724 4.640 0.031 0.000 0.230 106 D C 0.238 176.322 176.300 -0.359 0.000 1.138 106 D CA -0.180 53.641 54.000 -0.300 0.000 0.964 106 D CB -0.072 40.429 40.800 -0.497 0.000 1.011 106 D HN 0.174 nan 8.370 nan 0.000 0.517 107 D N 1.125 121.318 120.400 -0.345 0.000 2.340 107 D HA -0.115 4.544 4.640 0.031 0.000 0.220 107 D C 0.752 176.533 176.300 -0.865 0.000 1.039 107 D CA 0.064 53.754 54.000 -0.515 0.000 0.866 107 D CB -0.036 40.596 40.800 -0.280 0.000 0.913 107 D HN 0.444 nan 8.370 nan 0.000 0.523 108 D N -0.579 119.496 120.400 -0.541 0.000 2.340 108 D HA -0.149 4.510 4.640 0.031 0.000 0.220 108 D C 0.068 176.190 176.300 -0.296 0.000 1.039 108 D CA -0.272 53.503 54.000 -0.375 0.000 0.866 108 D CB -0.915 39.789 40.800 -0.160 0.000 0.913 108 D HN 0.252 nan 8.370 nan 0.000 0.523 109 H N -0.833 118.179 119.070 -0.096 0.000 2.626 109 H HA -0.138 4.438 4.556 0.032 0.000 0.317 109 H C 0.255 175.541 175.328 -0.071 0.000 1.140 109 H CA 1.121 57.110 56.048 -0.098 0.000 1.134 109 H CB -2.458 27.263 29.762 -0.069 0.000 1.486 109 H HN 0.255 nan 8.280 nan 0.000 0.417 110 T N -1.235 113.302 114.554 -0.028 0.000 3.039 110 T HA 0.273 4.642 4.350 0.031 0.000 0.250 110 T C 1.914 176.630 174.700 0.026 0.000 1.052 110 T CA 1.151 63.254 62.100 0.005 0.000 1.125 110 T CB 0.392 69.258 68.868 -0.005 0.000 0.908 110 T HN 0.818 nan 8.240 nan 0.000 0.473 111 G N 1.619 110.417 108.800 -0.004 0.000 2.159 111 G HA2 -0.184 3.795 3.960 0.031 0.000 0.227 111 G HA3 -0.184 3.795 3.960 0.031 0.000 0.227 111 G C -0.093 174.985 174.900 0.297 0.000 0.986 111 G CA -0.239 44.944 45.100 0.138 0.000 0.651 111 G HN 0.479 nan 8.290 nan 0.000 0.523 112 K N 0.234 120.727 120.400 0.155 0.000 2.553 112 K HA 0.476 4.815 4.320 0.031 0.000 0.250 112 K C -0.236 176.428 176.600 0.108 0.000 0.953 112 K CA -1.065 55.332 56.287 0.183 0.000 0.800 112 K CB 1.656 34.222 32.500 0.111 0.000 1.243 112 K HN 0.021 nan 8.250 nan 0.000 0.435 113 I N 2.868 123.538 120.570 0.167 0.000 2.436 113 I HA 0.106 4.295 4.170 0.031 0.000 0.289 113 I C 0.400 176.571 176.117 0.090 0.000 1.083 113 I CA 0.340 61.705 61.300 0.108 0.000 1.372 113 I CB 0.275 38.360 38.000 0.142 0.000 1.408 113 I HN 0.510 nan 8.210 nan 0.000 0.516 114 S N 6.046 121.782 115.700 0.059 0.000 2.718 114 S HA 0.544 5.033 4.470 0.031 0.000 0.300 114 S C 1.608 176.241 174.600 0.056 0.000 1.117 114 S CA -0.707 57.523 58.200 0.051 0.000 1.002 114 S CB 2.073 65.290 63.200 0.027 0.000 1.092 114 S HN 0.473 nan 8.310 nan 0.000 0.542 115 I N 1.681 122.281 120.570 0.048 0.000 2.163 115 I HA -0.292 3.897 4.170 0.031 0.000 0.243 115 I C 2.554 178.694 176.117 0.038 0.000 1.085 115 I CA 1.669 62.998 61.300 0.049 0.000 1.347 115 I CB -0.412 37.611 38.000 0.039 0.000 1.044 115 I HN 0.744 nan 8.210 nan 0.000 0.408 116 K N 1.099 121.512 120.400 0.022 0.000 2.152 116 K HA -0.217 4.121 4.320 0.031 0.000 0.206 116 K C 1.571 178.173 176.600 0.004 0.000 1.048 116 K CA 2.166 58.459 56.287 0.009 0.000 0.933 116 K CB -0.642 31.857 32.500 -0.002 0.000 0.721 116 K HN 0.414 nan 8.250 nan 0.000 0.447 117 N N 0.375 119.082 118.700 0.012 0.000 2.039 117 N HA -0.149 4.610 4.740 0.031 0.000 0.193 117 N C 1.697 177.232 175.510 0.041 0.000 1.044 117 N CA 1.118 54.175 53.050 0.012 0.000 0.847 117 N CB -0.144 38.363 38.487 0.032 0.000 1.030 117 N HN 0.028 nan 8.380 nan 0.000 0.422 118 L N 1.815 123.092 121.223 0.090 0.000 2.012 118 L HA -0.138 4.221 4.340 0.031 0.000 0.210 118 L C 2.377 179.285 176.870 0.063 0.000 1.073 118 L CA 1.511 56.426 54.840 0.124 0.000 0.748 118 L CB -0.649 41.495 42.059 0.141 0.000 0.891 118 L HN 0.118 nan 8.230 nan 0.000 0.431 119 R N -0.878 119.646 120.500 0.041 0.000 2.105 119 R HA -0.196 4.163 4.340 0.031 0.000 0.239 119 R C 2.480 178.779 176.300 -0.003 0.000 1.135 119 R CA 1.323 57.435 56.100 0.020 0.000 0.967 119 R CB -0.363 29.946 30.300 0.016 0.000 0.861 119 R HN 0.206 nan 8.270 nan 0.000 0.442 120 R N 0.709 121.200 120.500 -0.015 0.000 2.092 120 R HA -0.068 4.291 4.340 0.031 0.000 0.231 120 R C 1.921 178.181 176.300 -0.067 0.000 1.119 120 R CA 1.478 57.553 56.100 -0.041 0.000 0.970 120 R CB -0.316 29.953 30.300 -0.052 0.000 0.864 120 R HN 0.256 nan 8.270 nan 0.000 0.440 121 V N 1.084 120.948 119.914 -0.084 0.000 2.453 121 V HA -0.142 3.996 4.120 0.031 0.000 0.247 121 V C 2.573 178.619 176.094 -0.080 0.000 1.048 121 V CA 1.558 63.771 62.300 -0.146 0.000 1.049 121 V CB -0.639 31.027 31.823 -0.262 0.000 0.672 121 V HN 0.423 nan 8.190 nan 0.000 0.457 122 A N -0.131 122.673 122.820 -0.026 0.000 1.835 122 A HA -0.256 4.083 4.320 0.031 0.000 0.215 122 A C 2.284 179.860 177.584 -0.013 0.000 1.199 122 A CA 2.103 54.138 52.037 -0.002 0.000 0.615 122 A CB -0.569 18.443 19.000 0.021 0.000 0.838 122 A HN 0.463 nan 8.150 nan 0.000 0.444 123 K N -0.775 119.616 120.400 -0.015 0.000 2.059 123 K HA -0.264 4.075 4.320 0.031 0.000 0.212 123 K C 2.144 178.729 176.600 -0.026 0.000 1.050 123 K CA 1.943 58.219 56.287 -0.017 0.000 0.927 123 K CB -0.244 32.245 32.500 -0.018 0.000 0.714 123 K HN 0.684 nan 8.250 nan 0.000 0.447 124 E N 0.622 120.797 120.200 -0.042 0.000 2.097 124 E HA -0.181 4.188 4.350 0.031 0.000 0.196 124 E C 1.174 177.747 176.600 -0.044 0.000 1.000 124 E CA 1.057 57.426 56.400 -0.052 0.000 0.804 124 E CB 0.072 29.723 29.700 -0.082 0.000 0.740 124 E HN 0.249 nan 8.360 nan 0.000 0.454 125 L N -0.555 120.643 121.223 -0.041 0.000 2.728 125 L HA 0.274 4.633 4.340 0.031 0.000 0.235 125 L C 1.318 178.181 176.870 -0.013 0.000 1.197 125 L CA 0.249 55.072 54.840 -0.029 0.000 0.992 125 L CB 0.179 42.220 42.059 -0.029 0.000 1.263 125 L HN 0.376 nan 8.230 nan 0.000 0.484 126 G N -0.440 108.353 108.800 -0.013 0.000 2.228 126 G HA2 -0.282 3.697 3.960 0.031 0.000 0.270 126 G HA3 -0.282 3.697 3.960 0.031 0.000 0.270 126 G C 0.451 175.351 174.900 0.001 0.000 0.976 126 G CA 0.151 45.247 45.100 -0.006 0.000 0.636 126 G HN 0.415 nan 8.290 nan 0.000 0.542 127 E N 0.540 120.742 120.200 0.003 0.000 2.467 127 E HA 0.284 4.653 4.350 0.031 0.000 0.264 127 E C 0.143 176.750 176.600 0.012 0.000 1.020 127 E CA 0.977 57.385 56.400 0.012 0.000 0.945 127 E CB 0.884 30.596 29.700 0.019 0.000 0.942 127 E HN 0.189 nan 8.360 nan 0.000 0.449 128 T N 3.932 118.496 114.554 0.015 0.000 2.864 128 T HA 0.535 4.904 4.350 0.031 0.000 0.310 128 T C -0.805 173.907 174.700 0.020 0.000 1.040 128 T CA -0.541 61.567 62.100 0.014 0.000 0.977 128 T CB -0.113 68.761 68.868 0.011 0.000 0.976 128 T HN 0.223 nan 8.240 nan 0.000 0.459 129 L N 4.427 125.663 121.223 0.022 0.000 2.410 129 L HA 0.506 4.865 4.340 0.031 0.000 0.270 129 L C 0.894 177.779 176.870 0.024 0.000 0.983 129 L CA -1.193 53.663 54.840 0.027 0.000 0.822 129 L CB 2.446 44.527 42.059 0.037 0.000 1.285 129 L HN 0.705 nan 8.230 nan 0.000 0.409 130 T N -2.531 112.036 114.554 0.022 0.000 2.855 130 T HA -0.024 4.344 4.350 0.031 0.000 0.322 130 T C 0.789 175.502 174.700 0.023 0.000 1.088 130 T CA -0.353 61.759 62.100 0.019 0.000 1.104 130 T CB 0.637 69.516 68.868 0.018 0.000 0.996 130 T HN 0.543 nan 8.240 nan 0.000 0.549 131 D N 1.187 121.599 120.400 0.020 0.000 2.265 131 D HA -0.082 4.577 4.640 0.031 0.000 0.208 131 D C 1.865 178.181 176.300 0.025 0.000 0.977 131 D CA 1.392 55.405 54.000 0.022 0.000 0.871 131 D CB 0.024 40.834 40.800 0.018 0.000 0.925 131 D HN 0.835 nan 8.370 nan 0.000 0.485 132 E N 0.225 120.439 120.200 0.023 0.000 2.250 132 E HA -0.030 4.339 4.350 0.031 0.000 0.192 132 E C 1.851 178.468 176.600 0.028 0.000 0.986 132 E CA 0.143 56.556 56.400 0.023 0.000 0.849 132 E CB 0.159 29.869 29.700 0.017 0.000 0.797 132 E HN 0.258 nan 8.360 nan 0.000 0.482 133 E N 1.111 121.329 120.200 0.031 0.000 2.085 133 E HA -0.195 4.173 4.350 0.031 0.000 0.194 133 E C 2.226 178.856 176.600 0.050 0.000 0.994 133 E CA 0.965 57.388 56.400 0.038 0.000 0.801 133 E CB -0.139 29.584 29.700 0.039 0.000 0.743 133 E HN 0.339 nan 8.360 nan 0.000 0.453 134 L N 0.126 121.381 121.223 0.052 0.000 2.072 134 L HA -0.116 4.242 4.340 0.031 0.000 0.205 134 L C 2.658 179.567 176.870 0.065 0.000 1.079 134 L CA 0.836 55.716 54.840 0.066 0.000 0.752 134 L CB -0.324 41.772 42.059 0.062 0.000 0.906 134 L HN -0.027 nan 8.230 nan 0.000 0.436 135 R N 0.345 120.874 120.500 0.048 0.000 2.081 135 R HA -0.117 4.242 4.340 0.031 0.000 0.235 135 R C 2.408 178.733 176.300 0.041 0.000 1.131 135 R CA 1.561 57.687 56.100 0.042 0.000 0.960 135 R CB -0.659 29.659 30.300 0.030 0.000 0.856 135 R HN 0.368 nan 8.270 nan 0.000 0.436 136 A N 0.044 122.887 122.820 0.038 0.000 1.930 136 A HA -0.141 4.197 4.320 0.031 0.000 0.217 136 A C 2.090 179.703 177.584 0.048 0.000 1.175 136 A CA 1.362 53.416 52.037 0.029 0.000 0.627 136 A CB -0.396 18.617 19.000 0.023 0.000 0.815 136 A HN 0.216 nan 8.150 nan 0.000 0.443 137 M N -0.534 119.113 119.600 0.079 0.000 2.065 137 M HA -0.168 4.331 4.480 0.031 0.000 0.259 137 M C 2.164 178.558 176.300 0.156 0.000 1.069 137 M CA 1.818 57.194 55.300 0.128 0.000 1.110 137 M CB -0.668 32.011 32.600 0.131 0.000 1.328 137 M HN 0.407 nan 8.290 nan 0.000 0.405 138 I N 0.165 120.808 120.570 0.122 0.000 2.091 138 I HA -0.328 3.861 4.170 0.031 0.000 0.239 138 I C 2.268 178.443 176.117 0.096 0.000 1.061 138 I CA 1.683 63.054 61.300 0.118 0.000 1.317 138 I CB -0.662 37.391 38.000 0.087 0.000 1.031 138 I HN 0.363 nan 8.210 nan 0.000 0.401 139 E N 0.649 120.878 120.200 0.049 0.000 2.136 139 E HA -0.318 4.051 4.350 0.031 0.000 0.202 139 E C 2.025 178.597 176.600 -0.047 0.000 1.019 139 E CA 1.829 58.232 56.400 0.005 0.000 0.819 139 E CB -0.238 29.456 29.700 -0.010 0.000 0.739 139 E HN 0.521 nan 8.360 nan 0.000 0.458 140 E N -1.074 119.079 120.200 -0.079 0.000 2.219 140 E HA -0.177 4.191 4.350 0.031 0.000 0.198 140 E C 1.046 177.249 176.600 -0.663 0.000 0.998 140 E CA 1.159 57.340 56.400 -0.365 0.000 0.818 140 E CB 0.055 29.540 29.700 -0.358 0.000 0.741 140 E HN 0.298 nan 8.360 nan 0.000 0.477 141 F N -0.785 119.159 119.950 -0.009 0.000 2.912 141 F HA 0.060 4.584 4.527 -0.004 0.000 0.357 141 F C 0.215 176.006 175.800 -0.015 0.000 1.003 141 F CA -0.563 57.425 58.000 -0.020 0.000 1.132 141 F CB 0.700 39.678 39.000 -0.036 0.000 1.055 141 F HN -0.142 nan 8.300 nan 0.000 0.572 142 D N 3.089 123.573 120.400 0.141 0.000 2.688 142 D HA 0.183 4.842 4.640 0.031 0.000 0.228 142 D C -0.339 175.991 176.300 0.049 0.000 1.116 142 D CA 0.011 54.066 54.000 0.091 0.000 1.023 142 D CB -0.342 40.507 40.800 0.082 0.000 1.100 142 D HN 0.253 nan 8.370 nan 0.000 0.487 143 L N -1.583 119.665 121.223 0.041 0.000 2.287 143 L HA 0.725 5.084 4.340 0.031 0.000 0.287 143 L C -0.685 176.196 176.870 0.019 0.000 1.022 143 L CA -0.502 54.349 54.840 0.019 0.000 0.814 143 L CB 1.690 43.751 42.059 0.003 0.000 1.217 143 L HN -0.223 nan 8.230 nan 0.000 0.420 144 D N 2.537 122.946 120.400 0.015 0.000 2.575 144 D HA 0.678 5.336 4.640 0.031 0.000 0.236 144 D C -0.162 176.148 176.300 0.017 0.000 1.075 144 D CA 0.457 54.465 54.000 0.013 0.000 0.860 144 D CB 2.218 43.023 40.800 0.007 0.000 1.475 144 D HN 1.100 nan 8.370 nan 0.000 0.474 145 G N 1.726 110.537 108.800 0.019 0.000 3.277 145 G HA2 -0.009 3.969 3.960 0.031 0.000 0.684 145 G HA3 -0.009 3.969 3.960 0.031 0.000 0.684 145 G C -0.882 174.035 174.900 0.029 0.000 0.923 145 G CA -0.427 44.686 45.100 0.021 0.000 0.779 145 G HN 0.586 nan 8.290 nan 0.000 0.508 146 D N 1.543 121.963 120.400 0.033 0.000 2.386 146 D HA 0.591 5.250 4.640 0.031 0.000 0.247 146 D C 1.113 177.432 176.300 0.033 0.000 1.336 146 D CA 0.968 54.985 54.000 0.029 0.000 0.976 146 D CB 0.397 41.212 40.800 0.025 0.000 1.257 146 D HN 1.828 nan 8.370 nan 0.000 0.570 147 G N 3.567 112.387 108.800 0.033 0.000 2.244 147 G HA2 -0.258 3.721 3.960 0.031 0.000 0.274 147 G HA3 -0.258 3.721 3.960 0.031 0.000 0.274 147 G C -0.038 174.891 174.900 0.048 0.000 1.002 147 G CA 1.246 46.368 45.100 0.037 0.000 0.740 147 G HN 0.705 nan 8.290 nan 0.000 0.516 148 E N -1.028 119.206 120.200 0.056 0.000 2.390 148 E HA 0.608 4.976 4.350 0.031 0.000 0.280 148 E C -0.678 175.971 176.600 0.081 0.000 0.992 148 E CA -1.465 54.977 56.400 0.071 0.000 0.790 148 E CB 1.328 31.067 29.700 0.066 0.000 1.248 148 E HN 0.026 nan 8.360 nan 0.000 0.447 149 I N 2.941 123.572 120.570 0.101 0.000 2.342 149 I HA 0.145 4.334 4.170 0.031 0.000 0.291 149 I C 0.146 176.328 176.117 0.109 0.000 1.010 149 I CA -0.534 60.825 61.300 0.099 0.000 1.308 149 I CB -0.018 38.052 38.000 0.117 0.000 1.400 149 I HN 0.644 nan 8.210 nan 0.000 0.488 150 N N 4.400 123.127 118.700 0.045 0.000 2.476 150 N HA 0.122 4.881 4.740 0.031 0.000 0.287 150 N C 0.739 176.060 175.510 -0.315 0.000 1.262 150 N CA -0.644 52.412 53.050 0.010 0.000 0.980 150 N CB 0.749 39.254 38.487 0.029 0.000 1.163 150 N HN 0.570 nan 8.380 nan 0.000 0.592 151 E N -0.238 119.630 120.200 -0.554 0.000 2.007 151 E HA -0.253 4.116 4.350 0.031 0.000 0.194 151 E C 0.795 177.126 176.600 -0.448 0.000 0.999 151 E CA 1.662 57.430 56.400 -1.054 0.000 0.811 151 E CB -0.310 29.005 29.700 -0.643 0.000 0.762 151 E HN 0.635 nan 8.360 nan 0.000 0.450 152 N N 0.684 119.247 118.700 -0.228 0.000 2.519 152 N HA -0.114 4.645 4.740 0.031 0.000 0.186 152 N C 1.279 176.719 175.510 -0.116 0.000 1.062 152 N CA 0.978 53.946 53.050 -0.136 0.000 0.910 152 N CB 0.029 38.469 38.487 -0.079 0.000 0.958 152 N HN 0.314 nan 8.380 nan 0.000 0.445 153 E N -0.011 120.120 120.200 -0.114 0.000 2.028 153 E HA -0.137 4.232 4.350 0.031 0.000 0.190 153 E C 1.536 178.070 176.600 -0.110 0.000 0.984 153 E CA 0.651 57.014 56.400 -0.062 0.000 0.800 153 E CB -0.397 29.295 29.700 -0.014 0.000 0.758 153 E HN 0.383 nan 8.360 nan 0.000 0.448 154 F N 2.164 121.921 119.950 -0.323 0.000 2.095 154 F HA -0.173 4.378 4.527 0.040 0.000 0.298 154 F C 2.241 177.845 175.800 -0.327 0.000 1.104 154 F CA 1.232 59.010 58.000 -0.370 0.000 1.232 154 F CB -0.256 38.450 39.000 -0.491 0.000 0.987 154 F HN -0.116 nan 8.300 nan 0.000 0.475 155 I N 0.394 120.811 120.570 -0.255 0.000 2.194 155 I HA -0.379 3.810 4.170 0.031 0.000 0.246 155 I C 2.726 178.664 176.117 -0.298 0.000 1.093 155 I CA 1.279 62.421 61.300 -0.263 0.000 1.355 155 I CB -1.141 36.782 38.000 -0.128 0.000 1.046 155 I HN 0.293 nan 8.210 nan 0.000 0.413 156 A N 1.387 124.063 122.820 -0.239 0.000 1.873 156 A HA -0.223 4.116 4.320 0.031 0.000 0.218 156 A C 2.296 179.692 177.584 -0.313 0.000 1.193 156 A CA 1.753 53.672 52.037 -0.197 0.000 0.629 156 A CB -0.916 18.022 19.000 -0.103 0.000 0.826 156 A HN 0.387 nan 8.150 nan 0.000 0.447 157 I N -0.264 119.996 120.570 -0.517 0.000 2.118 157 I HA -0.399 3.789 4.170 0.031 0.000 0.241 157 I C 2.523 178.299 176.117 -0.569 0.000 1.070 157 I CA 1.792 62.619 61.300 -0.787 0.000 1.327 157 I CB -0.676 36.711 38.000 -1.022 0.000 1.034 157 I HN 0.428 nan 8.210 nan 0.000 0.405 158 C N -0.117 118.825 119.300 -0.597 0.000 2.446 158 C HA -0.024 4.455 4.460 0.031 0.000 0.279 158 C C 1.856 176.688 174.990 -0.263 0.000 1.366 158 C CA 0.020 58.773 59.018 -0.441 0.000 1.763 158 C CB -1.289 26.138 27.740 -0.522 0.000 1.929 158 C HN 0.452 nan 8.230 nan 0.000 0.509 159 T N 0.000 114.412 114.554 -0.237 0.000 3.816 159 T HA 0.000 4.369 4.350 0.031 0.000 0.228 159 T CA 0.000 62.014 62.100 -0.144 0.000 1.349 159 T CB 0.000 68.796 68.868 -0.120 0.000 0.612 159 T HN 0.000 nan 8.240 nan 0.000 0.658