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 2e9w_1_D DATA FIRST_RESID 3 DATA SEQUENCE IcRNRVTNNV KDVTKLVANL PKDYMITLKY VPGMDVLPSH CWISEMVVQL DATA SEQUENCE SDSLTDLLDK FSNISEGLSN YSIIDKLVNI VDDLVEcVKE NSSKDLKKSF DATA SEQUENCE KSPEPRLFTP EEFFRIFNRS IDAFKDFV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.277 176.117 0.266 0.000 1.063 3 I CA 0.000 61.399 61.300 0.166 0.000 1.566 3 I CB 0.000 38.096 38.000 0.160 0.000 1.214 4 c N 2.413 121.148 118.600 0.225 0.000 5.812 4 c HA -0.292 4.278 4.570 0.001 0.000 0.320 4 c C 2.462 176.651 174.090 0.164 0.000 2.365 4 c CA 2.233 58.706 56.329 0.240 0.000 2.127 4 c CB -2.892 39.899 42.510 0.470 0.000 3.138 4 c HN 1.211 nan 8.230 nan 0.000 0.317 5 R N 0.830 121.445 120.500 0.192 0.000 2.185 5 R HA -0.192 4.148 4.340 0.001 0.000 0.247 5 R C 1.525 177.850 176.300 0.041 0.000 1.159 5 R CA 2.378 58.545 56.100 0.111 0.000 0.988 5 R CB -1.253 29.116 30.300 0.115 0.000 0.871 5 R HN 0.847 nan 8.270 nan 0.000 0.458 6 N N -0.410 118.318 118.700 0.046 0.000 2.457 6 N HA -0.081 4.659 4.740 0.001 0.000 0.180 6 N C 1.798 177.310 175.510 0.002 0.000 1.050 6 N CA 0.988 54.051 53.050 0.023 0.000 0.906 6 N CB 0.015 38.519 38.487 0.029 0.000 0.968 6 N HN 0.457 nan 8.380 nan 0.000 0.445 7 R N 0.727 121.222 120.500 -0.008 0.000 2.115 7 R HA 0.039 4.379 4.340 0.001 0.000 0.226 7 R C 0.513 176.771 176.300 -0.070 0.000 1.100 7 R CA 0.279 56.357 56.100 -0.037 0.000 0.980 7 R CB -0.272 29.998 30.300 -0.050 0.000 0.875 7 R HN -0.059 nan 8.270 nan 0.000 0.445 8 V N 1.905 121.761 119.914 -0.095 0.000 2.387 8 V HA 0.152 4.273 4.120 0.001 0.000 0.260 8 V C -0.030 176.037 176.094 -0.045 0.000 1.054 8 V CA -0.006 62.233 62.300 -0.102 0.000 0.967 8 V CB 0.472 32.206 31.823 -0.148 0.000 1.036 8 V HN 0.361 nan 8.190 nan 0.000 0.481 9 T N 4.408 118.946 114.554 -0.027 0.000 2.828 9 T HA 0.151 4.502 4.350 0.001 0.000 0.290 9 T C 1.243 175.944 174.700 0.003 0.000 1.019 9 T CA 0.189 62.283 62.100 -0.009 0.000 1.031 9 T CB 0.597 69.461 68.868 -0.006 0.000 1.001 9 T HN 0.996 nan 8.240 nan 0.000 0.531 10 N N 1.888 120.592 118.700 0.006 0.000 2.515 10 N HA -0.001 4.739 4.740 0.001 0.000 0.191 10 N C 0.819 176.338 175.510 0.015 0.000 1.182 10 N CA 0.153 53.211 53.050 0.013 0.000 0.879 10 N CB -0.490 38.003 38.487 0.010 0.000 0.984 10 N HN 0.468 nan 8.380 nan 0.000 0.453 11 N N 0.452 119.159 118.700 0.012 0.000 2.680 11 N HA -0.047 4.693 4.740 0.001 0.000 0.197 11 N C 0.703 176.225 175.510 0.020 0.000 1.288 11 N CA 0.551 53.604 53.050 0.004 0.000 0.924 11 N CB 0.250 38.734 38.487 -0.005 0.000 1.025 11 N HN 0.339 nan 8.380 nan 0.000 0.447 12 V N -0.840 119.104 119.914 0.048 0.000 2.725 12 V HA -0.059 4.061 4.120 0.001 0.000 0.247 12 V C 2.022 178.155 176.094 0.065 0.000 1.058 12 V CA 0.682 63.041 62.300 0.100 0.000 1.080 12 V CB -0.368 31.535 31.823 0.134 0.000 0.713 12 V HN 0.080 nan 8.190 nan 0.000 0.465 13 K N 0.747 121.168 120.400 0.035 0.000 2.113 13 K HA -0.193 4.127 4.320 0.001 0.000 0.208 13 K C 1.221 177.819 176.600 -0.004 0.000 1.047 13 K CA 1.802 58.101 56.287 0.020 0.000 0.928 13 K CB -0.375 32.131 32.500 0.010 0.000 0.716 13 K HN 0.401 nan 8.250 nan 0.000 0.446 14 D N 0.779 121.166 120.400 -0.021 0.000 2.403 14 D HA -0.035 4.605 4.640 0.001 0.000 0.260 14 D C 1.095 177.334 176.300 -0.103 0.000 1.243 14 D CA 0.275 54.241 54.000 -0.056 0.000 0.918 14 D CB 0.132 40.896 40.800 -0.060 0.000 0.939 14 D HN -0.045 nan 8.370 nan 0.000 0.507 15 V N 0.357 120.221 119.914 -0.083 0.000 2.500 15 V HA -0.163 3.957 4.120 0.001 0.000 0.243 15 V C 2.727 178.713 176.094 -0.180 0.000 1.039 15 V CA 1.806 64.010 62.300 -0.160 0.000 1.053 15 V CB -0.431 31.373 31.823 -0.031 0.000 0.695 15 V HN 0.382 nan 8.190 nan 0.000 0.463 16 T N -1.125 113.378 114.554 -0.085 0.000 2.778 16 T HA -0.278 4.073 4.350 0.001 0.000 0.269 16 T C 1.730 176.375 174.700 -0.091 0.000 1.050 16 T CA 1.765 63.825 62.100 -0.067 0.000 1.137 16 T CB -0.284 68.567 68.868 -0.028 0.000 0.860 16 T HN 0.479 nan 8.240 nan 0.000 0.468 17 K N 0.783 121.121 120.400 -0.103 0.000 1.995 17 K HA 0.245 4.565 4.320 0.001 0.000 0.207 17 K C 2.355 178.867 176.600 -0.146 0.000 1.041 17 K CA 1.116 57.343 56.287 -0.099 0.000 0.942 17 K CB -0.597 31.853 32.500 -0.084 0.000 0.731 17 K HN 0.254 nan 8.250 nan 0.000 0.439 18 L N 1.300 122.392 121.223 -0.219 0.000 2.051 18 L HA -0.244 4.096 4.340 0.001 0.000 0.214 18 L C 2.237 178.912 176.870 -0.326 0.000 1.076 18 L CA 1.292 55.948 54.840 -0.306 0.000 0.758 18 L CB -0.264 41.518 42.059 -0.462 0.000 0.890 18 L HN 0.030 nan 8.230 nan 0.000 0.433 19 V N -0.093 119.607 119.914 -0.357 0.000 2.427 19 V HA -0.236 3.884 4.120 0.001 0.000 0.248 19 V C 2.686 178.716 176.094 -0.106 0.000 1.051 19 V CA 1.710 63.851 62.300 -0.265 0.000 1.048 19 V CB -0.260 31.441 31.823 -0.203 0.000 0.666 19 V HN 0.635 nan 8.190 nan 0.000 0.456 20 A N -0.762 122.005 122.820 -0.088 0.000 2.070 20 A HA -0.181 4.139 4.320 0.001 0.000 0.220 20 A C 1.816 179.384 177.584 -0.026 0.000 1.159 20 A CA 1.839 53.852 52.037 -0.041 0.000 0.656 20 A CB -0.685 18.292 19.000 -0.039 0.000 0.800 20 A HN 0.720 nan 8.150 nan 0.000 0.453 21 N N -0.764 117.912 118.700 -0.040 0.000 2.251 21 N HA 0.299 5.039 4.740 0.001 0.000 0.217 21 N C -0.852 174.686 175.510 0.046 0.000 1.124 21 N CA -0.180 52.869 53.050 -0.001 0.000 0.843 21 N CB 0.242 38.725 38.487 -0.006 0.000 1.024 21 N HN 0.342 nan 8.380 nan 0.000 0.501 22 L N 1.791 123.042 121.223 0.046 0.000 2.334 22 L HA 0.489 4.830 4.340 0.001 0.000 0.276 22 L C -2.158 174.780 176.870 0.114 0.000 1.014 22 L CA -2.053 52.865 54.840 0.129 0.000 0.815 22 L CB 1.548 43.700 42.059 0.155 0.000 1.268 22 L HN -0.130 nan 8.230 nan 0.000 0.428 23 P HA 0.052 nan 4.420 nan 0.000 0.266 23 P C -0.235 177.142 177.300 0.128 0.000 1.215 23 P CA -0.216 62.941 63.100 0.094 0.000 0.763 23 P CB 0.553 32.286 31.700 0.055 0.000 0.806 24 K N 1.956 122.408 120.400 0.086 0.000 2.588 24 K HA -0.157 4.163 4.320 0.001 0.000 0.196 24 K C 0.630 177.282 176.600 0.086 0.000 1.044 24 K CA 1.353 57.688 56.287 0.081 0.000 0.934 24 K CB -0.272 32.260 32.500 0.055 0.000 0.773 24 K HN 0.587 nan 8.250 nan 0.000 0.489 25 D N -1.850 118.614 120.400 0.106 0.000 2.539 25 D HA -0.092 4.548 4.640 0.001 0.000 0.232 25 D C -0.396 175.994 176.300 0.151 0.000 1.256 25 D CA -0.465 53.594 54.000 0.098 0.000 0.810 25 D CB -0.439 40.402 40.800 0.068 0.000 1.090 25 D HN 0.054 nan 8.370 nan 0.000 0.519 26 Y N 2.940 123.258 120.300 0.029 0.000 2.613 26 Y HA 0.316 4.867 4.550 0.000 0.000 0.354 26 Y C -0.047 175.874 175.900 0.034 0.000 1.063 26 Y CA -1.273 56.843 58.100 0.026 0.000 1.384 26 Y CB 0.160 38.641 38.460 0.034 0.000 1.199 26 Y HN -0.186 nan 8.280 nan 0.000 0.517 27 M N 7.761 127.275 119.600 -0.143 0.000 2.251 27 M HA 0.137 4.617 4.480 0.001 0.000 0.346 27 M C -0.188 175.889 176.300 -0.372 0.000 1.499 27 M CA 0.147 55.329 55.300 -0.197 0.000 1.128 27 M CB -0.475 32.072 32.600 -0.089 0.000 1.809 27 M HN 0.478 nan 8.290 nan 0.000 0.464 28 I N 2.957 123.349 120.570 -0.297 0.000 2.441 28 I HA 0.078 4.248 4.170 0.001 0.000 0.287 28 I C 0.583 176.656 176.117 -0.074 0.000 1.049 28 I CA -0.010 61.084 61.300 -0.344 0.000 1.381 28 I CB 0.886 38.560 38.000 -0.543 0.000 1.409 28 I HN 0.550 nan 8.210 nan 0.000 0.523 29 T N 7.895 122.405 114.554 -0.072 0.000 2.771 29 T HA 0.465 4.815 4.350 0.001 0.000 0.291 29 T C -0.281 174.522 174.700 0.171 0.000 0.954 29 T CA -0.248 61.900 62.100 0.079 0.000 1.045 29 T CB 0.678 69.566 68.868 0.033 0.000 0.917 29 T HN 0.310 nan 8.240 nan 0.000 0.484 30 L N 3.301 124.725 121.223 0.335 0.000 2.431 30 L HA 0.488 4.829 4.340 0.001 0.000 0.266 30 L C -0.411 176.645 176.870 0.309 0.000 0.978 30 L CA -0.887 54.128 54.840 0.292 0.000 0.822 30 L CB 2.045 44.184 42.059 0.134 0.000 1.310 30 L HN 0.541 nan 8.230 nan 0.000 0.409 31 K N 4.311 124.828 120.400 0.196 0.000 2.155 31 K HA 0.116 4.437 4.320 0.001 0.000 0.240 31 K C -0.912 175.808 176.600 0.200 0.000 1.193 31 K CA -0.361 56.031 56.287 0.174 0.000 1.104 31 K CB -0.115 32.448 32.500 0.105 0.000 1.558 31 K HN 0.258 nan 8.250 nan 0.000 0.313 32 Y N 2.096 122.466 120.300 0.116 0.000 2.650 32 Y HA -0.087 4.463 4.550 0.000 0.000 0.331 32 Y C 0.106 176.007 175.900 0.001 0.000 1.165 32 Y CA -0.313 57.821 58.100 0.055 0.000 1.473 32 Y CB 0.303 38.894 38.460 0.218 0.000 1.224 32 Y HN 0.113 nan 8.280 nan 0.000 0.533 33 V N 10.034 129.719 119.914 -0.381 0.000 2.479 33 V HA 0.107 4.228 4.120 0.001 0.000 0.281 33 V C -1.709 173.987 176.094 -0.663 0.000 1.031 33 V CA -1.662 60.418 62.300 -0.367 0.000 1.038 33 V CB 0.150 31.822 31.823 -0.251 0.000 0.981 33 V HN 0.717 nan 8.190 nan 0.000 0.478 34 P HA -0.086 nan 4.420 nan 0.000 0.266 34 P C 1.049 178.168 177.300 -0.302 0.000 1.180 34 P CA 1.154 64.090 63.100 -0.275 0.000 0.765 34 P CB 0.428 32.071 31.700 -0.096 0.000 0.806 35 G N 3.234 111.913 108.800 -0.203 0.000 2.360 35 G HA2 -0.362 3.598 3.960 0.001 0.000 0.302 35 G HA3 -0.362 3.598 3.960 0.001 0.000 0.302 35 G C 0.971 175.773 174.900 -0.163 0.000 0.985 35 G CA 1.176 46.208 45.100 -0.114 0.000 0.767 35 G HN 0.686 nan 8.290 nan 0.000 0.513 36 M N -0.571 118.712 119.600 -0.527 0.000 2.213 36 M HA -0.010 4.471 4.480 0.001 0.000 0.263 36 M C 2.036 178.097 176.300 -0.399 0.000 1.062 36 M CA 2.287 57.009 55.300 -0.964 0.000 1.105 36 M CB -0.510 30.756 32.600 -2.223 0.000 1.385 36 M HN 0.196 nan 8.290 nan 0.000 0.417 37 D N 1.078 121.355 120.400 -0.205 0.000 2.309 37 D HA -0.101 4.540 4.640 0.001 0.000 0.212 37 D C 1.620 177.944 176.300 0.040 0.000 0.968 37 D CA 1.257 55.242 54.000 -0.026 0.000 0.882 37 D CB -0.386 40.459 40.800 0.075 0.000 0.918 37 D HN 0.456 nan 8.370 nan 0.000 0.503 38 V N 0.578 120.524 119.914 0.054 0.000 2.423 38 V HA 0.225 4.346 4.120 0.001 0.000 0.233 38 V C 1.197 177.357 176.094 0.110 0.000 1.067 38 V CA 1.176 63.519 62.300 0.072 0.000 1.073 38 V CB -0.320 31.536 31.823 0.056 0.000 0.715 38 V HN 0.473 nan 8.190 nan 0.000 0.485 39 L N -3.007 118.307 121.223 0.151 0.000 3.075 39 L HA 0.509 4.850 4.340 0.001 0.000 0.274 39 L C -2.990 173.962 176.870 0.137 0.000 1.006 39 L CA -1.230 53.696 54.840 0.144 0.000 0.972 39 L CB 1.151 43.239 42.059 0.048 0.000 1.515 39 L HN 0.017 nan 8.230 nan 0.000 0.402 40 P HA 0.382 nan 4.420 nan 0.000 0.310 40 P C 0.057 177.105 177.300 -0.419 0.000 1.399 40 P CA 0.996 63.915 63.100 -0.302 0.000 0.849 40 P CB 0.614 31.916 31.700 -0.663 0.000 2.098 41 S N -1.439 113.687 115.700 -0.958 0.000 2.686 41 S HA 0.482 4.953 4.470 0.001 0.000 0.223 41 S C 0.096 174.091 174.600 -1.008 0.000 0.885 41 S CA -0.118 57.457 58.200 -1.042 0.000 1.115 41 S CB -1.012 61.961 63.200 -0.379 0.000 1.459 41 S HN 0.699 nan 8.310 nan 0.000 0.444 42 H N -4.691 113.852 119.070 -0.879 0.000 3.126 42 H HA 0.175 4.731 4.556 0.000 0.000 0.226 42 H C 0.712 175.813 175.328 -0.378 0.000 1.069 42 H CA 0.046 55.812 56.048 -0.470 0.000 1.015 42 H CB -1.168 28.441 29.762 -0.254 0.000 1.606 42 H HN 0.214 nan 8.280 nan 0.000 0.740 43 C N 1.125 120.134 119.300 -0.485 0.000 2.533 43 C HA 0.150 4.610 4.460 0.001 0.000 0.272 43 C C 1.521 176.480 174.990 -0.052 0.000 1.371 43 C CA 0.877 59.808 59.018 -0.145 0.000 1.758 43 C CB -0.896 26.775 27.740 -0.115 0.000 1.972 43 C HN 0.900 nan 8.230 nan 0.000 0.522 44 W N -1.593 119.682 121.300 -0.041 0.000 2.974 44 W HA 0.311 4.971 4.660 0.001 0.000 0.250 44 W C 1.714 178.208 176.519 -0.043 0.000 1.074 44 W CA -0.146 57.165 57.345 -0.057 0.000 1.410 44 W CB -1.237 28.154 29.460 -0.115 0.000 0.846 44 W HN 0.103 nan 8.180 nan 0.000 0.680 45 I N 2.881 123.504 120.570 0.089 0.000 2.161 45 I HA -0.406 3.765 4.170 0.001 0.000 0.246 45 I C 2.732 178.926 176.117 0.128 0.000 1.048 45 I CA 2.717 64.098 61.300 0.136 0.000 1.314 45 I CB -0.749 37.098 38.000 -0.255 0.000 1.014 45 I HN 0.040 nan 8.210 nan 0.000 0.418 46 S N -0.740 115.003 115.700 0.072 0.000 2.356 46 S HA -0.239 4.231 4.470 0.001 0.000 0.223 46 S C 1.985 176.640 174.600 0.091 0.000 1.032 46 S CA 1.591 59.836 58.200 0.075 0.000 1.005 46 S CB -0.464 62.780 63.200 0.072 0.000 0.867 46 S HN 0.655 nan 8.310 nan 0.000 0.449 47 E N 1.162 121.427 120.200 0.108 0.000 2.001 47 E HA -0.114 4.236 4.350 0.001 0.000 0.195 47 E C 2.185 178.832 176.600 0.078 0.000 1.002 47 E CA 1.617 58.069 56.400 0.087 0.000 0.819 47 E CB -0.404 29.347 29.700 0.086 0.000 0.769 47 E HN 0.313 nan 8.360 nan 0.000 0.454 48 M N 0.201 119.858 119.600 0.096 0.000 2.103 48 M HA -0.205 4.275 4.480 0.001 0.000 0.255 48 M C 2.419 178.739 176.300 0.033 0.000 1.074 48 M CA 1.310 56.633 55.300 0.039 0.000 1.090 48 M CB -1.385 31.228 32.600 0.021 0.000 1.325 48 M HN 0.199 nan 8.290 nan 0.000 0.403 49 V N -0.517 119.438 119.914 0.069 0.000 2.332 49 V HA -0.227 3.893 4.120 0.001 0.000 0.248 49 V C 2.447 178.557 176.094 0.026 0.000 1.055 49 V CA 1.694 64.013 62.300 0.033 0.000 1.038 49 V CB -0.267 31.595 31.823 0.066 0.000 0.651 49 V HN 0.288 nan 8.190 nan 0.000 0.450 50 V N -0.542 119.397 119.914 0.042 0.000 2.323 50 V HA -0.199 3.921 4.120 0.001 0.000 0.244 50 V C 2.590 178.708 176.094 0.040 0.000 1.041 50 V CA 2.001 64.324 62.300 0.039 0.000 1.025 50 V CB -0.302 31.547 31.823 0.043 0.000 0.656 50 V HN 0.581 nan 8.190 nan 0.000 0.451 51 Q N -0.278 119.546 119.800 0.041 0.000 2.029 51 Q HA -0.242 4.098 4.340 0.001 0.000 0.209 51 Q C 2.304 178.335 176.000 0.053 0.000 0.999 51 Q CA 2.130 57.961 55.803 0.046 0.000 0.857 51 Q CB -0.935 27.826 28.738 0.039 0.000 0.926 51 Q HN 0.513 nan 8.270 nan 0.000 0.415 52 L N 0.451 121.691 121.223 0.028 0.000 1.991 52 L HA -0.299 4.041 4.340 0.001 0.000 0.221 52 L C 2.652 179.583 176.870 0.102 0.000 1.079 52 L CA 1.971 56.843 54.840 0.053 0.000 0.778 52 L CB -1.020 41.052 42.059 0.022 0.000 0.893 52 L HN 0.322 nan 8.230 nan 0.000 0.437 53 S N -0.228 115.515 115.700 0.073 0.000 2.369 53 S HA -0.312 4.159 4.470 0.001 0.000 0.225 53 S C 1.669 176.308 174.600 0.066 0.000 1.043 53 S CA 2.232 60.472 58.200 0.067 0.000 1.074 53 S CB -0.328 62.898 63.200 0.044 0.000 0.962 53 S HN 0.549 nan 8.310 nan 0.000 0.433 54 D N 0.120 120.556 120.400 0.061 0.000 2.127 54 D HA -0.105 4.536 4.640 0.001 0.000 0.190 54 D C 2.148 178.487 176.300 0.064 0.000 1.000 54 D CA 1.989 56.023 54.000 0.057 0.000 0.839 54 D CB -0.588 40.245 40.800 0.056 0.000 0.955 54 D HN 0.425 nan 8.370 nan 0.000 0.446 55 S N -0.367 115.386 115.700 0.088 0.000 2.392 55 S HA -0.198 4.272 4.470 0.001 0.000 0.225 55 S C 2.128 176.752 174.600 0.040 0.000 1.041 55 S CA 1.237 59.488 58.200 0.084 0.000 1.100 55 S CB -0.730 62.615 63.200 0.241 0.000 1.029 55 S HN 0.315 nan 8.310 nan 0.000 0.424 56 L N 0.823 122.107 121.223 0.103 0.000 2.021 56 L HA -0.227 4.113 4.340 0.001 0.000 0.215 56 L C 2.737 179.622 176.870 0.024 0.000 1.074 56 L CA 1.699 56.570 54.840 0.051 0.000 0.760 56 L CB -1.410 40.698 42.059 0.082 0.000 0.889 56 L HN 0.396 nan 8.230 nan 0.000 0.433 57 T N -0.653 113.924 114.554 0.037 0.000 2.699 57 T HA -0.204 4.146 4.350 0.001 0.000 0.268 57 T C 1.388 176.117 174.700 0.049 0.000 1.036 57 T CA 1.869 63.989 62.100 0.033 0.000 1.147 57 T CB -0.168 68.723 68.868 0.038 0.000 0.862 57 T HN 0.363 nan 8.240 nan 0.000 0.446 58 D N 0.978 121.409 120.400 0.051 0.000 2.091 58 D HA -0.008 4.632 4.640 0.001 0.000 0.199 58 D C 2.124 178.486 176.300 0.104 0.000 0.980 58 D CA 0.323 54.364 54.000 0.069 0.000 0.831 58 D CB -0.752 40.079 40.800 0.051 0.000 0.987 58 D HN 0.163 nan 8.370 nan 0.000 0.460 59 L N 0.817 122.085 121.223 0.075 0.000 2.064 59 L HA -0.225 4.115 4.340 0.001 0.000 0.216 59 L C 2.143 179.158 176.870 0.242 0.000 1.077 59 L CA 1.454 56.381 54.840 0.146 0.000 0.766 59 L CB -0.541 41.520 42.059 0.003 0.000 0.890 59 L HN 0.112 nan 8.230 nan 0.000 0.435 60 L N 0.848 122.143 121.223 0.121 0.000 2.191 60 L HA -0.223 4.118 4.340 0.001 0.000 0.212 60 L C 2.400 179.451 176.870 0.302 0.000 1.103 60 L CA 2.184 57.097 54.840 0.122 0.000 0.769 60 L CB -0.753 41.295 42.059 -0.017 0.000 0.908 60 L HN 0.506 nan 8.230 nan 0.000 0.438 61 D N -0.878 119.669 120.400 0.245 0.000 2.269 61 D HA -0.193 4.447 4.640 0.001 0.000 0.208 61 D C 1.286 177.722 176.300 0.227 0.000 0.963 61 D CA 0.714 54.848 54.000 0.224 0.000 0.864 61 D CB 0.049 40.933 40.800 0.140 0.000 0.936 61 D HN 0.277 nan 8.370 nan 0.000 0.505 62 K N -0.106 120.470 120.400 0.293 0.000 2.555 62 K HA 0.060 4.381 4.320 0.001 0.000 0.193 62 K C -0.056 176.452 176.600 -0.154 0.000 1.032 62 K CA 0.145 56.479 56.287 0.079 0.000 1.004 62 K CB -0.182 32.339 32.500 0.035 0.000 0.804 62 K HN 0.218 nan 8.250 nan 0.000 0.496 63 F N -0.555 119.454 119.950 0.098 0.000 2.593 63 F HA 0.348 4.875 4.527 0.001 0.000 0.320 63 F C 0.563 176.374 175.800 0.019 0.000 1.060 63 F CA -1.116 56.931 58.000 0.078 0.000 0.940 63 F CB 1.488 40.573 39.000 0.141 0.000 1.268 63 F HN -0.391 nan 8.300 nan 0.000 0.475 64 S N 0.043 115.796 115.700 0.088 0.000 2.638 64 S HA 0.323 4.793 4.470 0.001 0.000 0.298 64 S C -0.659 173.827 174.600 -0.189 0.000 1.111 64 S CA -0.945 57.181 58.200 -0.122 0.000 1.027 64 S CB 1.377 64.521 63.200 -0.093 0.000 1.064 64 S HN 0.628 nan 8.310 nan 0.000 0.525 65 N N 0.967 119.436 118.700 -0.384 0.000 2.514 65 N HA 0.327 5.068 4.740 0.001 0.000 0.277 65 N C -1.142 174.315 175.510 -0.089 0.000 1.126 65 N CA -0.152 52.728 53.050 -0.285 0.000 0.978 65 N CB 0.354 38.617 38.487 -0.373 0.000 1.106 65 N HN 0.439 nan 8.380 nan 0.000 0.461 66 I N 2.457 123.021 120.570 -0.009 0.000 2.378 66 I HA 0.184 4.354 4.170 0.001 0.000 0.291 66 I C 1.473 177.596 176.117 0.011 0.000 0.992 66 I CA -0.241 61.061 61.300 0.004 0.000 1.154 66 I CB 1.739 39.753 38.000 0.024 0.000 1.315 66 I HN 0.722 nan 8.210 nan 0.000 0.448 67 S N 4.814 120.515 115.700 0.001 0.000 2.380 67 S HA -0.083 4.387 4.470 0.001 0.000 0.213 67 S C 1.270 175.876 174.600 0.009 0.000 1.037 67 S CA 1.645 59.848 58.200 0.004 0.000 1.034 67 S CB -0.401 62.797 63.200 -0.002 0.000 1.022 67 S HN 0.732 nan 8.310 nan 0.000 0.418 68 E N 0.792 120.995 120.200 0.005 0.000 2.104 68 E HA 0.495 4.845 4.350 0.001 0.000 0.278 68 E C 0.605 177.209 176.600 0.008 0.000 1.127 68 E CA -0.043 56.361 56.400 0.006 0.000 0.897 68 E CB -1.117 28.584 29.700 0.002 0.000 1.043 68 E HN 1.996 nan 8.360 nan 0.000 0.410 69 G N 0.480 109.286 108.800 0.009 0.000 2.362 69 G HA2 0.019 3.979 3.960 0.001 0.000 0.517 69 G HA3 0.019 3.979 3.960 0.001 0.000 0.517 69 G C -0.687 174.220 174.900 0.012 0.000 1.256 69 G CA -0.485 44.620 45.100 0.008 0.000 1.027 69 G HN 0.958 nan 8.290 nan 0.000 0.491 70 L N 1.960 123.187 121.223 0.007 0.000 2.277 70 L HA 0.521 4.861 4.340 0.001 0.000 0.284 70 L C 0.976 177.853 176.870 0.010 0.000 1.028 70 L CA -0.481 54.361 54.840 0.004 0.000 0.835 70 L CB 1.245 43.295 42.059 -0.014 0.000 1.215 70 L HN 0.837 nan 8.230 nan 0.000 0.425 71 S N 1.052 116.774 115.700 0.037 0.000 2.586 71 S HA 0.240 4.711 4.470 0.001 0.000 0.274 71 S C 0.830 175.445 174.600 0.024 0.000 1.281 71 S CA -0.890 57.349 58.200 0.065 0.000 1.035 71 S CB 1.385 64.661 63.200 0.127 0.000 0.962 71 S HN 0.528 nan 8.310 nan 0.000 0.512 72 N N 0.810 119.504 118.700 -0.010 0.000 2.192 72 N HA -0.144 4.596 4.740 0.001 0.000 0.188 72 N C 1.140 176.503 175.510 -0.245 0.000 1.013 72 N CA 1.497 54.419 53.050 -0.215 0.000 0.863 72 N CB -0.946 37.298 38.487 -0.405 0.000 0.990 72 N HN 0.781 nan 8.380 nan 0.000 0.430 73 Y N 1.573 121.769 120.300 -0.173 0.000 1.993 73 Y HA -0.316 4.235 4.550 0.001 0.000 0.267 73 Y C 2.775 178.620 175.900 -0.092 0.000 1.155 73 Y CA 2.333 60.377 58.100 -0.093 0.000 1.105 73 Y CB -1.082 37.397 38.460 0.030 0.000 0.960 73 Y HN 0.109 nan 8.280 nan 0.000 0.486 74 S N 0.288 116.001 115.700 0.021 0.000 2.377 74 S HA -0.296 4.174 4.470 0.001 0.000 0.224 74 S C 2.109 176.603 174.600 -0.177 0.000 1.042 74 S CA 2.472 60.616 58.200 -0.093 0.000 1.086 74 S CB -1.004 62.215 63.200 0.031 0.000 0.995 74 S HN 0.533 nan 8.310 nan 0.000 0.428 75 I N 1.139 121.624 120.570 -0.142 0.000 2.113 75 I HA -0.281 3.889 4.170 0.001 0.000 0.242 75 I C 2.382 178.378 176.117 -0.203 0.000 1.057 75 I CA 2.113 63.315 61.300 -0.163 0.000 1.314 75 I CB -0.626 37.263 38.000 -0.186 0.000 1.022 75 I HN 0.413 nan 8.210 nan 0.000 0.408 76 I N 0.382 120.791 120.570 -0.268 0.000 2.133 76 I HA -0.318 3.852 4.170 0.001 0.000 0.238 76 I C 2.560 178.533 176.117 -0.239 0.000 1.074 76 I CA 1.676 62.827 61.300 -0.249 0.000 1.342 76 I CB -0.688 37.135 38.000 -0.295 0.000 1.053 76 I HN 0.380 nan 8.210 nan 0.000 0.404 77 D N 1.491 121.665 120.400 -0.377 0.000 2.170 77 D HA -0.282 4.359 4.640 0.001 0.000 0.193 77 D C 1.911 178.099 176.300 -0.188 0.000 1.004 77 D CA 1.862 55.644 54.000 -0.362 0.000 0.860 77 D CB 0.098 40.541 40.800 -0.595 0.000 0.931 77 D HN 0.149 nan 8.370 nan 0.000 0.448 78 K N 0.117 120.424 120.400 -0.156 0.000 2.217 78 K HA 0.110 4.430 4.320 0.001 0.000 0.202 78 K C 2.123 178.698 176.600 -0.041 0.000 1.051 78 K CA 0.131 56.370 56.287 -0.081 0.000 0.952 78 K CB -0.276 32.186 32.500 -0.064 0.000 0.736 78 K HN 0.282 nan 8.250 nan 0.000 0.453 79 L N -0.139 121.052 121.223 -0.054 0.000 2.141 79 L HA -0.149 4.192 4.340 0.001 0.000 0.209 79 L C 1.963 178.868 176.870 0.059 0.000 1.094 79 L CA 0.836 55.685 54.840 0.015 0.000 0.763 79 L CB -0.498 41.491 42.059 -0.115 0.000 0.908 79 L HN -0.033 nan 8.230 nan 0.000 0.437 80 V N 0.132 120.043 119.914 -0.005 0.000 2.237 80 V HA -0.281 3.840 4.120 0.001 0.000 0.245 80 V C 2.251 178.349 176.094 0.006 0.000 1.046 80 V CA 1.840 64.145 62.300 0.008 0.000 1.007 80 V CB -0.699 31.105 31.823 -0.031 0.000 0.638 80 V HN 0.476 nan 8.190 nan 0.000 0.445 81 N N 0.180 118.869 118.700 -0.017 0.000 2.111 81 N HA -0.227 4.513 4.740 0.001 0.000 0.197 81 N C 1.683 177.187 175.510 -0.009 0.000 1.011 81 N CA 2.098 55.140 53.050 -0.014 0.000 0.880 81 N CB -0.448 38.027 38.487 -0.020 0.000 1.031 81 N HN 0.469 nan 8.380 nan 0.000 0.444 82 I N 0.591 121.161 120.570 0.001 0.000 2.072 82 I HA -0.239 3.931 4.170 0.001 0.000 0.235 82 I C 2.412 178.497 176.117 -0.052 0.000 1.058 82 I CA 1.243 62.531 61.300 -0.021 0.000 1.320 82 I CB -0.697 37.307 38.000 0.008 0.000 1.047 82 I HN 0.014 nan 8.210 nan 0.000 0.397 83 V N -0.878 119.031 119.914 -0.007 0.000 2.439 83 V HA -0.306 3.815 4.120 0.001 0.000 0.253 83 V C 1.932 177.999 176.094 -0.044 0.000 1.074 83 V CA 2.208 64.478 62.300 -0.050 0.000 1.076 83 V CB -0.854 30.992 31.823 0.039 0.000 0.664 83 V HN 0.374 nan 8.190 nan 0.000 0.461 84 D N 0.726 121.117 120.400 -0.015 0.000 2.084 84 D HA -0.158 4.482 4.640 0.001 0.000 0.194 84 D C 1.926 178.213 176.300 -0.021 0.000 0.990 84 D CA 1.923 55.918 54.000 -0.008 0.000 0.826 84 D CB -0.477 40.324 40.800 0.001 0.000 0.971 84 D HN 0.503 nan 8.370 nan 0.000 0.453 85 D N 0.125 120.505 120.400 -0.034 0.000 2.265 85 D HA -0.096 4.544 4.640 0.001 0.000 0.208 85 D C 2.189 178.457 176.300 -0.053 0.000 0.977 85 D CA 0.314 54.293 54.000 -0.035 0.000 0.871 85 D CB -0.103 40.672 40.800 -0.043 0.000 0.925 85 D HN 0.277 nan 8.370 nan 0.000 0.485 86 L N -0.275 120.883 121.223 -0.109 0.000 2.102 86 L HA -0.030 4.310 4.340 0.001 0.000 0.202 86 L C 1.813 178.683 176.870 0.000 0.000 1.076 86 L CA 0.436 55.192 54.840 -0.140 0.000 0.761 86 L CB -0.392 41.423 42.059 -0.405 0.000 0.921 86 L HN -0.129 nan 8.230 nan 0.000 0.444 87 V N 0.298 120.208 119.914 -0.007 0.000 3.494 87 V HA -0.113 4.007 4.120 0.001 0.000 0.272 87 V C 1.643 177.758 176.094 0.034 0.000 1.233 87 V CA 1.028 63.345 62.300 0.028 0.000 1.205 87 V CB -0.995 30.840 31.823 0.021 0.000 0.958 87 V HN 0.416 nan 8.190 nan 0.000 0.495 88 E N 0.025 120.246 120.200 0.036 0.000 3.275 88 E HA -0.035 4.315 4.350 0.001 0.000 0.182 88 E C 2.162 178.800 176.600 0.063 0.000 1.217 88 E CA 1.155 57.579 56.400 0.039 0.000 1.276 88 E CB -0.113 29.602 29.700 0.024 0.000 1.980 88 E HN 0.484 nan 8.360 nan 0.000 0.516 89 c N 1.582 120.224 118.600 0.071 0.000 2.391 89 c HA -0.113 4.457 4.570 0.001 0.000 0.276 89 c C 2.465 176.642 174.090 0.145 0.000 1.191 89 c CA 1.287 57.680 56.329 0.107 0.000 1.808 89 c CB -1.347 41.245 42.510 0.137 0.000 2.095 89 c HN 0.219 nan 8.230 nan 0.000 0.478 90 V N 1.794 121.803 119.914 0.158 0.000 2.323 90 V HA 0.040 4.160 4.120 0.001 0.000 0.244 90 V C 3.151 179.322 176.094 0.128 0.000 1.041 90 V CA 2.660 65.066 62.300 0.178 0.000 1.025 90 V CB -1.166 30.736 31.823 0.132 0.000 0.656 90 V HN 0.735 nan 8.190 nan 0.000 0.451 91 K N 0.006 120.460 120.400 0.091 0.000 2.643 91 K HA -0.057 4.263 4.320 0.001 0.000 0.193 91 K C 1.555 178.190 176.600 0.058 0.000 1.027 91 K CA 1.419 57.746 56.287 0.067 0.000 1.033 91 K CB -0.562 31.969 32.500 0.052 0.000 0.827 91 K HN 0.712 nan 8.250 nan 0.000 0.500 92 E N -2.011 118.230 120.200 0.069 0.000 2.633 92 E HA 0.045 4.395 4.350 0.001 0.000 0.222 92 E C 0.748 177.382 176.600 0.057 0.000 0.899 92 E CA 0.199 56.631 56.400 0.054 0.000 1.292 92 E CB 0.470 30.200 29.700 0.050 0.000 1.257 92 E HN 0.447 nan 8.360 nan 0.000 0.626 93 N N -0.436 118.314 118.700 0.083 0.000 2.545 93 N HA 0.038 4.778 4.740 0.001 0.000 0.190 93 N C 1.499 177.037 175.510 0.048 0.000 1.043 93 N CA 1.010 54.105 53.050 0.075 0.000 0.879 93 N CB 0.485 39.049 38.487 0.129 0.000 1.210 93 N HN -0.003 nan 8.380 nan 0.000 0.437 94 S N -0.389 115.363 115.700 0.086 0.000 2.377 94 S HA 0.014 4.484 4.470 0.001 0.000 0.223 94 S C 0.514 175.122 174.600 0.014 0.000 1.030 94 S CA 0.936 59.157 58.200 0.036 0.000 0.970 94 S CB -0.446 62.823 63.200 0.115 0.000 0.830 94 S HN 0.284 nan 8.310 nan 0.000 0.473 95 S N 0.918 116.639 115.700 0.036 0.000 3.313 95 S HA -0.214 4.256 4.470 0.001 0.000 0.384 95 S C 0.254 174.858 174.600 0.006 0.000 0.956 95 S CA 1.121 59.334 58.200 0.021 0.000 1.212 95 S CB -1.430 61.780 63.200 0.016 0.000 0.892 95 S HN 0.711 nan 8.310 nan 0.000 0.469 96 K N 0.963 121.365 120.400 0.004 0.000 3.163 96 K HA 0.202 4.522 4.320 0.001 0.000 0.186 96 K C -0.510 176.091 176.600 0.001 0.000 1.111 96 K CA -0.320 55.962 56.287 -0.008 0.000 0.918 96 K CB 0.336 32.819 32.500 -0.028 0.000 1.059 96 K HN 0.066 nan 8.250 nan 0.000 0.558 97 D N 1.969 122.375 120.400 0.010 0.000 3.060 97 D HA 0.055 4.695 4.640 0.001 0.000 0.245 97 D C -0.206 176.100 176.300 0.011 0.000 1.274 97 D CA -0.410 53.599 54.000 0.015 0.000 0.864 97 D CB 0.006 40.820 40.800 0.024 0.000 1.073 97 D HN 0.435 nan 8.370 nan 0.000 0.473 98 L N -0.009 121.217 121.223 0.005 0.000 2.448 98 L HA 0.307 4.647 4.340 0.001 0.000 0.278 98 L C 0.395 177.269 176.870 0.006 0.000 1.201 98 L CA -0.803 54.039 54.840 0.003 0.000 1.036 98 L CB -0.470 41.588 42.059 -0.002 0.000 1.325 98 L HN -0.230 nan 8.230 nan 0.000 0.441 99 K N 2.928 123.334 120.400 0.010 0.000 2.427 99 K HA -0.067 4.254 4.320 0.001 0.000 0.262 99 K C 0.807 177.413 176.600 0.009 0.000 1.094 99 K CA 1.181 57.475 56.287 0.012 0.000 1.184 99 K CB -0.055 32.453 32.500 0.013 0.000 0.796 99 K HN 0.804 nan 8.250 nan 0.000 0.491 100 K N -0.010 120.396 120.400 0.011 0.000 2.504 100 K HA 0.010 4.331 4.320 0.001 0.000 0.189 100 K C 0.137 176.744 176.600 0.013 0.000 1.803 100 K CA 0.341 56.633 56.287 0.009 0.000 1.040 100 K CB 0.749 33.252 32.500 0.005 0.000 1.587 100 K HN 0.611 nan 8.250 nan 0.000 0.584 101 S N -0.555 115.155 115.700 0.017 0.000 2.269 101 S HA 0.755 5.226 4.470 0.001 0.000 0.194 101 S C 0.305 174.920 174.600 0.025 0.000 1.547 101 S CA -0.215 57.998 58.200 0.022 0.000 1.186 101 S CB -0.840 62.375 63.200 0.026 0.000 1.069 101 S HN 1.084 nan 8.310 nan 0.000 0.473 102 F N 1.283 121.246 119.950 0.022 0.000 3.248 102 F HA 0.794 5.321 4.527 0.001 0.000 0.244 102 F C 0.913 176.727 175.800 0.023 0.000 1.581 102 F CA -0.964 57.050 58.000 0.024 0.000 0.959 102 F CB -0.634 38.379 39.000 0.021 0.000 1.844 102 F HN 0.682 nan 8.300 nan 0.000 0.343 103 K N 1.377 121.790 120.400 0.021 0.000 3.372 103 K HA -0.134 4.186 4.320 0.001 0.000 0.272 103 K C 0.046 176.660 176.600 0.023 0.000 1.037 103 K CA 0.430 56.729 56.287 0.021 0.000 0.777 103 K CB -1.608 30.903 32.500 0.018 0.000 1.347 103 K HN 0.944 nan 8.250 nan 0.000 0.460 104 S N 1.768 117.484 115.700 0.026 0.000 3.129 104 S HA -0.095 4.376 4.470 0.001 0.000 0.371 104 S C -1.861 172.758 174.600 0.032 0.000 1.196 104 S CA -0.202 58.016 58.200 0.031 0.000 0.989 104 S CB 0.124 63.344 63.200 0.033 0.000 0.695 104 S HN 0.331 nan 8.310 nan 0.000 0.499 105 P HA -0.024 nan 4.420 nan 0.000 0.272 105 P C 0.081 177.410 177.300 0.049 0.000 1.225 105 P CA 0.087 63.208 63.100 0.035 0.000 0.800 105 P CB 0.421 32.141 31.700 0.034 0.000 0.894 106 E N 1.536 121.769 120.200 0.056 0.000 2.277 106 E HA 0.241 4.592 4.350 0.001 0.000 0.274 106 E C -2.074 174.577 176.600 0.085 0.000 1.022 106 E CA -1.915 54.519 56.400 0.057 0.000 0.853 106 E CB 0.093 29.819 29.700 0.044 0.000 1.086 106 E HN 0.358 nan 8.360 nan 0.000 0.397 107 P HA 0.209 nan 4.420 nan 0.000 0.275 107 P C -0.602 176.749 177.300 0.085 0.000 1.227 107 P CA -0.071 63.087 63.100 0.098 0.000 0.781 107 P CB 1.144 32.885 31.700 0.068 0.000 0.906 108 R N 1.680 122.261 120.500 0.134 0.000 2.808 108 R HA 0.607 4.947 4.340 0.001 0.000 0.272 108 R C -0.519 175.745 176.300 -0.061 0.000 0.995 108 R CA -1.121 54.969 56.100 -0.016 0.000 0.917 108 R CB 1.787 32.035 30.300 -0.086 0.000 1.217 108 R HN 0.429 nan 8.270 nan 0.000 0.471 109 L N 2.341 123.377 121.223 -0.313 0.000 2.307 109 L HA 0.555 4.895 4.340 0.001 0.000 0.282 109 L C -1.076 175.501 176.870 -0.489 0.000 1.051 109 L CA -0.358 54.346 54.840 -0.227 0.000 0.804 109 L CB 0.622 42.586 42.059 -0.159 0.000 1.197 109 L HN 0.410 nan 8.230 nan 0.000 0.431 110 F N -0.551 119.375 119.950 -0.040 0.000 2.588 110 F HA 0.366 4.894 4.527 0.001 0.000 0.310 110 F C 0.516 176.309 175.800 -0.012 0.000 1.082 110 F CA -1.012 56.977 58.000 -0.018 0.000 0.929 110 F CB 1.952 40.971 39.000 0.031 0.000 1.254 110 F HN 0.377 nan 8.300 nan 0.000 0.455 111 T N -0.054 114.617 114.554 0.195 0.000 2.919 111 T HA 0.178 4.528 4.350 0.001 0.000 0.302 111 T C -1.509 173.314 174.700 0.205 0.000 1.031 111 T CA -1.506 60.677 62.100 0.138 0.000 1.127 111 T CB 1.287 70.222 68.868 0.111 0.000 0.952 111 T HN 0.463 nan 8.240 nan 0.000 0.540 112 P HA -0.249 nan 4.420 nan 0.000 0.218 112 P C 1.129 178.675 177.300 0.410 0.000 1.150 112 P CA 1.533 64.821 63.100 0.313 0.000 0.841 112 P CB 0.255 32.094 31.700 0.231 0.000 0.784 113 E N 0.315 120.663 120.200 0.248 0.000 2.046 113 E HA -0.162 4.189 4.350 0.001 0.000 0.190 113 E C 2.070 178.794 176.600 0.205 0.000 0.982 113 E CA 0.843 57.370 56.400 0.213 0.000 0.800 113 E CB -0.179 29.597 29.700 0.126 0.000 0.756 113 E HN 0.282 nan 8.360 nan 0.000 0.449 114 E N 0.198 120.508 120.200 0.184 0.000 2.038 114 E HA -0.223 4.127 4.350 0.001 0.000 0.195 114 E C 1.988 178.611 176.600 0.039 0.000 1.000 114 E CA 1.325 57.809 56.400 0.140 0.000 0.803 114 E CB -0.433 29.406 29.700 0.233 0.000 0.750 114 E HN 0.293 nan 8.360 nan 0.000 0.448 115 F N 1.051 120.948 119.950 -0.089 0.000 2.065 115 F HA -0.265 4.262 4.527 0.001 0.000 0.298 115 F C 1.946 177.519 175.800 -0.379 0.000 1.112 115 F CA 1.633 59.405 58.000 -0.380 0.000 1.212 115 F CB -0.298 38.501 39.000 -0.335 0.000 0.975 115 F HN -0.101 nan 8.300 nan 0.000 0.476 116 F N 0.048 120.079 119.950 0.134 0.000 2.502 116 F HA -0.032 4.495 4.527 0.000 0.000 0.298 116 F C 2.401 178.207 175.800 0.009 0.000 1.111 116 F CA 0.973 59.002 58.000 0.049 0.000 1.445 116 F CB -0.541 38.517 39.000 0.096 0.000 1.081 116 F HN -0.124 nan 8.300 nan 0.000 0.558 117 R N 0.910 121.447 120.500 0.060 0.000 2.062 117 R HA -0.105 4.235 4.340 0.001 0.000 0.231 117 R C 2.194 178.445 176.300 -0.082 0.000 1.136 117 R CA 1.514 57.625 56.100 0.019 0.000 0.948 117 R CB -0.662 29.638 30.300 0.000 0.000 0.845 117 R HN 0.226 nan 8.270 nan 0.000 0.430 118 I N -0.082 120.345 120.570 -0.239 0.000 2.118 118 I HA -0.323 3.847 4.170 0.001 0.000 0.241 118 I C 2.110 178.043 176.117 -0.307 0.000 1.070 118 I CA 1.668 62.766 61.300 -0.337 0.000 1.327 118 I CB -0.455 37.192 38.000 -0.587 0.000 1.034 118 I HN 0.198 nan 8.210 nan 0.000 0.405 119 F N 1.975 121.582 119.950 -0.570 0.000 2.154 119 F HA -0.301 4.226 4.527 0.000 0.000 0.301 119 F C 2.071 177.753 175.800 -0.198 0.000 1.087 119 F CA 2.167 59.896 58.000 -0.452 0.000 1.274 119 F CB -0.556 38.132 39.000 -0.520 0.000 1.009 119 F HN 0.107 nan 8.300 nan 0.000 0.485 120 N N -0.303 118.407 118.700 0.015 0.000 2.109 120 N HA -0.176 4.564 4.740 0.001 0.000 0.188 120 N C 2.003 177.448 175.510 -0.108 0.000 1.034 120 N CA 0.884 53.922 53.050 -0.020 0.000 0.846 120 N CB -0.223 38.334 38.487 0.118 0.000 1.010 120 N HN 0.187 nan 8.380 nan 0.000 0.425 121 R N 1.008 121.462 120.500 -0.077 0.000 2.096 121 R HA -0.108 4.232 4.340 0.001 0.000 0.240 121 R C 2.019 178.312 176.300 -0.012 0.000 1.139 121 R CA 1.821 57.901 56.100 -0.033 0.000 0.952 121 R CB -0.112 30.160 30.300 -0.047 0.000 0.854 121 R HN 0.122 nan 8.270 nan 0.000 0.436 122 S N 0.291 115.928 115.700 -0.104 0.000 2.383 122 S HA -0.157 4.313 4.470 0.001 0.000 0.229 122 S C 1.768 176.326 174.600 -0.070 0.000 1.030 122 S CA 1.241 59.420 58.200 -0.035 0.000 1.002 122 S CB -0.222 62.867 63.200 -0.185 0.000 0.829 122 S HN 0.219 nan 8.310 nan 0.000 0.467 123 I N 2.228 122.626 120.570 -0.287 0.000 2.439 123 I HA -0.107 4.063 4.170 0.001 0.000 0.251 123 I C 1.772 177.862 176.117 -0.046 0.000 1.139 123 I CA 1.046 62.171 61.300 -0.291 0.000 1.438 123 I CB -0.427 37.324 38.000 -0.414 0.000 1.085 123 I HN 0.142 nan 8.210 nan 0.000 0.427 124 D N 0.552 120.952 120.400 -0.001 0.000 2.178 124 D HA -0.126 4.515 4.640 0.001 0.000 0.201 124 D C 2.270 178.649 176.300 0.132 0.000 0.980 124 D CA 1.297 55.335 54.000 0.064 0.000 0.842 124 D CB -0.120 40.713 40.800 0.054 0.000 0.948 124 D HN 0.347 nan 8.370 nan 0.000 0.472 125 A N 0.471 123.400 122.820 0.182 0.000 2.042 125 A HA -0.174 4.146 4.320 0.001 0.000 0.222 125 A C 1.149 178.775 177.584 0.071 0.000 1.167 125 A CA 1.027 53.148 52.037 0.140 0.000 0.649 125 A CB -0.451 18.643 19.000 0.156 0.000 0.809 125 A HN 0.036 nan 8.150 nan 0.000 0.457 126 F N -2.443 117.465 119.950 -0.070 0.000 2.219 126 F HA 0.389 4.916 4.527 0.000 0.000 0.249 126 F C 1.750 177.565 175.800 0.024 0.000 0.872 126 F CA -0.126 57.849 58.000 -0.042 0.000 1.132 126 F CB 0.059 38.994 39.000 -0.109 0.000 1.994 126 F HN -0.008 nan 8.300 nan 0.000 0.603 127 K N -1.050 119.503 120.400 0.256 0.000 3.595 127 K HA -0.267 4.053 4.320 0.001 0.000 0.284 127 K C -0.238 176.425 176.600 0.104 0.000 1.150 127 K CA 1.653 58.026 56.287 0.143 0.000 1.056 127 K CB -2.183 30.381 32.500 0.106 0.000 1.354 127 K HN 0.877 nan 8.250 nan 0.000 0.448 128 D N -0.483 119.982 120.400 0.108 0.000 3.256 128 D HA 0.375 5.015 4.640 0.001 0.000 0.332 128 D C -0.960 175.387 176.300 0.078 0.000 1.327 128 D CA -0.360 53.679 54.000 0.066 0.000 0.735 128 D CB -0.280 40.547 40.800 0.046 0.000 1.280 128 D HN 0.077 nan 8.370 nan 0.000 0.572 129 F N 1.025 120.894 119.950 -0.134 0.000 2.470 129 F HA 0.682 5.210 4.527 0.000 0.000 0.329 129 F C 0.755 176.453 175.800 -0.169 0.000 1.072 129 F CA -1.355 56.503 58.000 -0.238 0.000 0.989 129 F CB 2.072 40.802 39.000 -0.451 0.000 1.193 129 F HN 0.306 nan 8.300 nan 0.000 0.481 130 V N 0.000 119.268 119.914 -1.077 0.000 2.409 130 V HA 0.000 4.120 4.120 0.001 0.000 0.244 130 V CA 0.000 61.833 62.300 -0.779 0.000 1.235 130 V CB 0.000 31.394 31.823 -0.716 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556