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 3bbe_1_B DATA FIRST_RESID 2 DATA SEQUENCE TYNIILAKSA LELIPEEIKN KIRKSRVYKY DILDSNYHYK AMEKLKDKEM DATA SEQUENCE RGRPDIIHIS LLNILDSPIN HEKKLNIYIH TYDDKVLKIN PETRLPRNYF DATA SEQUENCE RFLGVMEKVL KGERNHLIKM EEKTLEDLLN EINAKKIAIM TKTGKLTHPK DATA SEQUENCE LLKEYDTFII GGFPYGKLKI NKEKVFGDIK EISIYNKGLM AWTVCGIICY DATA SEQUENCE SLSF 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 0.000 174.575 174.700 -0.209 0.000 1.109 2 T CA 0.000 61.997 62.100 -0.172 0.000 1.349 2 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 3 Y N 3.043 123.405 120.300 0.104 0.000 2.352 3 Y HA 0.577 5.126 4.550 -0.001 0.000 0.326 3 Y C 1.128 177.126 175.900 0.162 0.000 1.166 3 Y CA -0.909 57.283 58.100 0.153 0.000 1.182 3 Y CB 1.039 39.664 38.460 0.275 0.000 1.216 3 Y HN 0.477 nan 8.280 nan 0.000 0.474 4 N N 3.057 121.949 118.700 0.321 0.000 2.438 4 N HA 0.359 5.099 4.740 -0.001 0.000 0.282 4 N C -1.275 174.443 175.510 0.347 0.000 1.037 4 N CA -0.378 52.859 53.050 0.312 0.000 0.942 4 N CB 2.219 40.851 38.487 0.241 0.000 1.136 4 N HN 0.651 nan 8.380 nan 0.000 0.481 5 I N 2.763 123.525 120.570 0.319 0.000 2.433 5 I HA 0.466 4.635 4.170 -0.001 0.000 0.292 5 I C -1.100 175.171 176.117 0.256 0.000 1.001 5 I CA -0.799 60.666 61.300 0.274 0.000 1.119 5 I CB 1.031 39.130 38.000 0.164 0.000 1.289 5 I HN 0.379 nan 8.210 nan 0.000 0.438 6 I N 7.899 128.596 120.570 0.212 0.000 2.447 6 I HA 0.328 4.498 4.170 -0.001 0.000 0.287 6 I C -0.938 175.262 176.117 0.140 0.000 1.023 6 I CA -0.604 60.817 61.300 0.203 0.000 1.083 6 I CB 1.918 40.006 38.000 0.146 0.000 1.245 6 I HN 0.409 nan 8.210 nan 0.000 0.434 7 L N 6.169 127.480 121.223 0.147 0.000 2.260 7 L HA 0.668 5.008 4.340 -0.001 0.000 0.289 7 L C 0.294 177.266 176.870 0.169 0.000 1.057 7 L CA -0.065 54.840 54.840 0.109 0.000 0.811 7 L CB 1.178 43.296 42.059 0.099 0.000 1.184 7 L HN 0.711 nan 8.230 nan 0.000 0.429 8 A N 3.328 126.247 122.820 0.165 0.000 2.330 8 A HA 0.611 4.931 4.320 -0.001 0.000 0.329 8 A C 0.131 177.957 177.584 0.405 0.000 1.135 8 A CA -0.631 51.597 52.037 0.317 0.000 0.817 8 A CB 0.899 20.021 19.000 0.204 0.000 1.269 8 A HN 0.645 nan 8.150 nan 0.000 0.469 9 K N 0.308 121.048 120.400 0.567 0.000 3.078 9 K HA -0.121 4.199 4.320 -0.001 0.000 0.261 9 K C -0.022 176.836 176.600 0.431 0.000 0.947 9 K CA 0.985 57.522 56.287 0.416 0.000 0.702 9 K CB -2.178 30.600 32.500 0.464 0.000 1.318 9 K HN 0.636 nan 8.250 nan 0.000 0.473 10 S N 0.323 116.187 115.700 0.273 0.000 2.549 10 S HA 0.236 4.706 4.470 -0.001 0.000 0.283 10 S C 1.101 175.853 174.600 0.254 0.000 1.320 10 S CA 0.183 58.535 58.200 0.253 0.000 1.058 10 S CB 1.226 64.535 63.200 0.182 0.000 0.882 10 S HN 0.409 nan 8.310 nan 0.000 0.498 11 A N 3.302 126.280 122.820 0.264 0.000 2.810 11 A HA 0.287 4.607 4.320 -0.001 0.000 0.247 11 A C -0.015 177.688 177.584 0.198 0.000 1.576 11 A CA -0.025 52.141 52.037 0.216 0.000 1.294 11 A CB -0.843 18.287 19.000 0.217 0.000 0.976 11 A HN 0.587 nan 8.150 nan 0.000 0.631 12 L N 0.059 121.392 121.223 0.183 0.000 2.401 12 L HA 0.553 4.892 4.340 -0.001 0.000 0.263 12 L C -0.737 176.206 176.870 0.120 0.000 1.004 12 L CA 0.110 55.049 54.840 0.166 0.000 0.881 12 L CB 1.002 43.165 42.059 0.174 0.000 1.219 12 L HN 0.433 nan 8.230 nan 0.000 0.441 13 E N 3.917 124.185 120.200 0.114 0.000 2.383 13 E HA 0.457 4.806 4.350 -0.001 0.000 0.275 13 E C -1.129 175.520 176.600 0.081 0.000 0.918 13 E CA -0.994 55.459 56.400 0.090 0.000 0.764 13 E CB 2.282 32.036 29.700 0.091 0.000 1.252 13 E HN 0.413 nan 8.360 nan 0.000 0.449 14 L N 1.731 122.989 121.223 0.059 0.000 2.473 14 L HA 0.201 4.540 4.340 -0.001 0.000 0.268 14 L C 0.403 177.300 176.870 0.046 0.000 1.215 14 L CA -0.249 54.622 54.840 0.051 0.000 0.823 14 L CB 0.078 42.156 42.059 0.031 0.000 1.099 14 L HN 0.436 nan 8.230 nan 0.000 0.483 15 I N 2.720 123.309 120.570 0.031 0.000 2.742 15 I HA -0.021 4.149 4.170 -0.001 0.000 0.287 15 I C -1.839 174.273 176.117 -0.007 0.000 1.186 15 I CA -1.164 60.131 61.300 -0.008 0.000 1.417 15 I CB -0.002 37.963 38.000 -0.059 0.000 1.377 15 I HN 0.330 nan 8.210 nan 0.000 0.556 16 P HA -0.036 nan 4.420 nan 0.000 0.266 16 P C 0.469 177.764 177.300 -0.008 0.000 1.195 16 P CA 0.007 63.107 63.100 0.001 0.000 0.768 16 P CB 0.688 32.383 31.700 -0.008 0.000 0.838 17 E N 2.565 122.766 120.200 0.002 0.000 2.097 17 E HA -0.265 4.085 4.350 -0.001 0.000 0.196 17 E C 1.277 177.872 176.600 -0.009 0.000 1.000 17 E CA 1.841 58.239 56.400 -0.003 0.000 0.804 17 E CB -0.379 29.323 29.700 0.004 0.000 0.740 17 E HN 0.448 nan 8.360 nan 0.000 0.454 18 E N -0.130 120.066 120.200 -0.006 0.000 2.171 18 E HA -0.170 4.180 4.350 -0.001 0.000 0.197 18 E C 1.836 178.424 176.600 -0.020 0.000 0.997 18 E CA 1.666 58.060 56.400 -0.010 0.000 0.810 18 E CB -0.376 29.319 29.700 -0.008 0.000 0.738 18 E HN 0.694 nan 8.360 nan 0.000 0.467 19 I N -3.448 117.105 120.570 -0.029 0.000 4.009 19 I HA 0.274 4.444 4.170 -0.001 0.000 0.331 19 I C 1.210 177.296 176.117 -0.051 0.000 1.462 19 I CA -0.323 60.953 61.300 -0.040 0.000 1.117 19 I CB 0.419 38.389 38.000 -0.051 0.000 1.091 19 I HN -0.164 nan 8.210 nan 0.000 0.410 20 K N 2.590 122.964 120.400 -0.042 0.000 2.160 20 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 20 K C 1.655 178.232 176.600 -0.039 0.000 1.047 20 K CA 2.062 58.322 56.287 -0.045 0.000 0.930 20 K CB -0.221 32.261 32.500 -0.030 0.000 0.720 20 K HN 0.623 nan 8.250 nan 0.000 0.450 21 N N 0.689 119.372 118.700 -0.028 0.000 2.515 21 N HA -0.125 4.615 4.740 -0.001 0.000 0.185 21 N C 0.680 176.180 175.510 -0.018 0.000 1.109 21 N CA 1.006 54.044 53.050 -0.019 0.000 0.903 21 N CB 0.118 38.597 38.487 -0.013 0.000 0.969 21 N HN 0.118 nan 8.380 nan 0.000 0.450 22 K N -0.250 120.135 120.400 -0.025 0.000 2.358 22 K HA 0.348 4.668 4.320 -0.001 0.000 0.200 22 K C -0.246 176.342 176.600 -0.020 0.000 1.030 22 K CA 0.042 56.319 56.287 -0.017 0.000 1.097 22 K CB 0.837 33.327 32.500 -0.017 0.000 0.862 22 K HN 0.176 nan 8.250 nan 0.000 0.534 23 I N 1.316 121.859 120.570 -0.045 0.000 2.478 23 I HA 0.284 4.454 4.170 -0.001 0.000 0.287 23 I C -0.686 175.412 176.117 -0.033 0.000 1.042 23 I CA -0.736 60.525 61.300 -0.066 0.000 1.067 23 I CB 1.892 39.756 38.000 -0.227 0.000 1.233 23 I HN -0.138 nan 8.210 nan 0.000 0.431 24 R N 4.867 125.375 120.500 0.014 0.000 2.637 24 R HA 0.488 4.828 4.340 -0.001 0.000 0.291 24 R C -0.636 175.696 176.300 0.053 0.000 0.963 24 R CA -1.092 55.021 56.100 0.021 0.000 0.901 24 R CB 2.273 32.586 30.300 0.020 0.000 1.160 24 R HN 0.449 nan 8.270 nan 0.000 0.457 25 K N 1.348 121.764 120.400 0.027 0.000 2.485 25 K HA 0.035 4.355 4.320 -0.001 0.000 0.277 25 K C 0.137 176.742 176.600 0.008 0.000 0.990 25 K CA 0.462 56.759 56.287 0.016 0.000 0.994 25 K CB 0.639 33.109 32.500 -0.050 0.000 0.906 25 K HN 0.679 nan 8.250 nan 0.000 0.488 26 S N 1.709 117.413 115.700 0.006 0.000 2.704 26 S HA 0.389 4.859 4.470 -0.001 0.000 0.296 26 S C 0.602 175.165 174.600 -0.062 0.000 1.138 26 S CA -1.056 57.145 58.200 0.001 0.000 0.875 26 S CB 1.781 65.018 63.200 0.061 0.000 1.151 26 S HN 0.610 nan 8.310 nan 0.000 0.500 27 R N -0.246 120.229 120.500 -0.040 0.000 2.153 27 R HA 0.121 4.461 4.340 -0.001 0.000 0.218 27 R C 1.862 178.126 176.300 -0.060 0.000 1.072 27 R CA 0.882 56.941 56.100 -0.067 0.000 0.990 27 R CB -0.677 29.606 30.300 -0.028 0.000 0.889 27 R HN 0.490 nan 8.270 nan 0.000 0.452 28 V N -0.452 119.468 119.914 0.010 0.000 2.427 28 V HA -0.179 3.940 4.120 -0.001 0.000 0.248 28 V C 0.197 176.265 176.094 -0.044 0.000 1.051 28 V CA 1.243 63.590 62.300 0.078 0.000 1.048 28 V CB -0.200 31.733 31.823 0.182 0.000 0.666 28 V HN 0.269 nan 8.190 nan 0.000 0.456 29 Y N 0.279 120.395 120.300 -0.307 0.000 2.359 29 Y HA 0.344 4.894 4.550 -0.001 0.000 0.336 29 Y C 0.870 176.531 175.900 -0.398 0.000 1.098 29 Y CA -1.105 56.679 58.100 -0.527 0.000 1.272 29 Y CB 0.942 38.980 38.460 -0.704 0.000 1.112 29 Y HN 0.149 nan 8.280 nan 0.000 0.481 30 K N 2.205 122.124 120.400 -0.801 0.000 2.404 30 K HA 0.178 4.498 4.320 -0.001 0.000 0.194 30 K C -0.911 175.276 176.600 -0.688 0.000 1.023 30 K CA 0.073 55.964 56.287 -0.661 0.000 1.094 30 K CB 0.253 32.325 32.500 -0.715 0.000 0.841 30 K HN 0.324 nan 8.250 nan 0.000 0.523 31 Y N 1.682 121.635 120.300 -0.579 0.000 2.301 31 Y HA 0.099 4.649 4.550 -0.000 0.000 0.328 31 Y C 0.831 176.702 175.900 -0.047 0.000 1.242 31 Y CA -0.807 57.054 58.100 -0.399 0.000 1.323 31 Y CB 0.706 38.774 38.460 -0.653 0.000 1.266 31 Y HN 0.000 nan 8.280 nan 0.000 0.527 32 D N 1.867 122.338 120.400 0.118 0.000 2.325 32 D HA 0.135 4.775 4.640 -0.001 0.000 0.234 32 D C -0.185 176.211 176.300 0.159 0.000 1.122 32 D CA 0.507 54.577 54.000 0.117 0.000 0.850 32 D CB -0.034 40.791 40.800 0.040 0.000 0.921 32 D HN 0.383 nan 8.370 nan 0.000 0.513 33 I N 1.407 122.128 120.570 0.252 0.000 2.342 33 I HA 0.048 4.217 4.170 -0.001 0.000 0.291 33 I C 0.223 176.575 176.117 0.393 0.000 1.010 33 I CA -0.947 60.499 61.300 0.244 0.000 1.308 33 I CB 1.442 39.532 38.000 0.150 0.000 1.400 33 I HN -0.204 nan 8.210 nan 0.000 0.488 34 L N 7.256 128.642 121.223 0.273 0.000 2.559 34 L HA 0.102 4.442 4.340 -0.001 0.000 0.274 34 L C -0.356 176.724 176.870 0.350 0.000 1.205 34 L CA 1.032 56.063 54.840 0.319 0.000 0.907 34 L CB 0.002 42.158 42.059 0.161 0.000 1.153 34 L HN 0.538 nan 8.230 nan 0.000 0.490 35 D N 1.940 122.555 120.400 0.359 0.000 2.616 35 D HA 0.159 4.799 4.640 -0.001 0.000 0.238 35 D C 0.678 177.010 176.300 0.053 0.000 1.354 35 D CA 0.274 54.372 54.000 0.162 0.000 0.970 35 D CB 1.648 42.539 40.800 0.151 0.000 1.369 35 D HN 0.593 nan 8.370 nan 0.000 0.585 36 S N 3.214 118.996 115.700 0.138 0.000 2.442 36 S HA -0.194 4.275 4.470 -0.001 0.000 0.236 36 S C 1.587 176.247 174.600 0.100 0.000 1.007 36 S CA 0.984 59.282 58.200 0.163 0.000 0.965 36 S CB -0.188 63.143 63.200 0.218 0.000 0.773 36 S HN 0.501 nan 8.310 nan 0.000 0.504 37 N N 0.702 119.391 118.700 -0.018 0.000 2.205 37 N HA -0.114 4.626 4.740 -0.001 0.000 0.186 37 N C 0.952 176.174 175.510 -0.481 0.000 1.015 37 N CA 1.616 54.511 53.050 -0.259 0.000 0.862 37 N CB -0.318 37.952 38.487 -0.362 0.000 0.986 37 N HN 0.681 nan 8.380 nan 0.000 0.429 38 Y N -2.757 117.382 120.300 -0.268 0.000 2.444 38 Y HA 0.295 4.844 4.550 -0.000 0.000 0.252 38 Y C 0.704 176.449 175.900 -0.258 0.000 1.091 38 Y CA 0.152 58.023 58.100 -0.382 0.000 1.276 38 Y CB 0.419 38.401 38.460 -0.795 0.000 1.170 38 Y HN 0.236 nan 8.280 nan 0.000 0.517 39 H N -2.588 116.533 119.070 0.086 0.000 2.662 39 H HA 0.082 4.638 4.556 -0.000 0.000 0.268 39 H C 0.875 176.255 175.328 0.087 0.000 1.152 39 H CA -0.235 55.852 56.048 0.065 0.000 1.072 39 H CB 0.261 30.036 29.762 0.022 0.000 1.660 39 H HN 0.215 nan 8.280 nan 0.000 0.584 40 Y N 2.515 122.861 120.300 0.075 0.000 2.114 40 Y HA -0.338 4.212 4.550 -0.001 0.000 0.282 40 Y C 2.446 178.370 175.900 0.041 0.000 1.165 40 Y CA 2.035 60.160 58.100 0.043 0.000 1.148 40 Y CB 0.199 38.662 38.460 0.006 0.000 0.972 40 Y HN 0.082 nan 8.280 nan 0.000 0.504 41 K N -0.114 120.414 120.400 0.213 0.000 2.057 41 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 41 K C 2.135 178.751 176.600 0.026 0.000 1.050 41 K CA 1.155 57.511 56.287 0.115 0.000 0.935 41 K CB -0.416 32.161 32.500 0.128 0.000 0.715 41 K HN 0.340 nan 8.250 nan 0.000 0.439 42 A N 0.636 123.482 122.820 0.044 0.000 2.125 42 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 42 A C 1.795 179.358 177.584 -0.035 0.000 1.156 42 A CA 1.215 53.255 52.037 0.005 0.000 0.671 42 A CB -0.400 18.603 19.000 0.006 0.000 0.794 42 A HN 0.388 nan 8.150 nan 0.000 0.459 43 M N -1.407 118.153 119.600 -0.066 0.000 2.495 43 M HA 0.056 4.535 4.480 -0.001 0.000 0.237 43 M C 1.546 177.753 176.300 -0.155 0.000 1.131 43 M CA 0.286 55.517 55.300 -0.115 0.000 1.032 43 M CB 0.049 32.564 32.600 -0.142 0.000 1.513 43 M HN 0.501 nan 8.290 nan 0.000 0.488 44 E N 1.403 121.518 120.200 -0.141 0.000 2.086 44 E HA -0.193 4.156 4.350 -0.001 0.000 0.200 44 E C 0.860 177.402 176.600 -0.096 0.000 1.012 44 E CA 1.288 57.610 56.400 -0.130 0.000 0.812 44 E CB 0.337 29.996 29.700 -0.068 0.000 0.743 44 E HN 0.129 nan 8.360 nan 0.000 0.453 45 K N 0.176 120.534 120.400 -0.070 0.000 2.681 45 K HA 0.156 4.476 4.320 -0.001 0.000 0.211 45 K C -0.561 176.008 176.600 -0.052 0.000 1.075 45 K CA -0.324 55.932 56.287 -0.052 0.000 1.141 45 K CB 0.276 32.755 32.500 -0.035 0.000 0.896 45 K HN 0.083 nan 8.250 nan 0.000 0.470 46 L N 1.378 122.558 121.223 -0.072 0.000 2.326 46 L HA 0.233 4.572 4.340 -0.001 0.000 0.278 46 L C 0.264 177.092 176.870 -0.071 0.000 1.092 46 L CA -0.248 54.550 54.840 -0.071 0.000 0.810 46 L CB 0.805 42.809 42.059 -0.093 0.000 1.153 46 L HN 0.007 nan 8.230 nan 0.000 0.439 47 K N 3.992 124.365 120.400 -0.045 0.000 2.489 47 K HA -0.030 4.290 4.320 -0.001 0.000 0.278 47 K C -0.057 176.502 176.600 -0.069 0.000 1.000 47 K CA 0.465 56.738 56.287 -0.024 0.000 1.012 47 K CB 0.173 32.694 32.500 0.035 0.000 0.903 47 K HN 0.804 nan 8.250 nan 0.000 0.485 48 D N 1.861 122.230 120.400 -0.051 0.000 2.983 48 D HA -0.233 4.407 4.640 -0.001 0.000 0.225 48 D C 0.941 177.153 176.300 -0.147 0.000 1.174 48 D CA 1.530 55.484 54.000 -0.078 0.000 0.831 48 D CB -0.613 40.174 40.800 -0.022 0.000 1.104 48 D HN 0.868 nan 8.370 nan 0.000 0.421 49 K N 0.984 121.304 120.400 -0.134 0.000 2.144 49 K HA -0.262 4.058 4.320 -0.001 0.000 0.209 49 K C 1.574 178.121 176.600 -0.088 0.000 1.047 49 K CA 1.977 58.181 56.287 -0.138 0.000 0.927 49 K CB -0.243 32.168 32.500 -0.148 0.000 0.716 49 K HN 0.309 nan 8.250 nan 0.000 0.454 50 E N 2.120 122.291 120.200 -0.049 0.000 2.418 50 E HA -0.173 4.177 4.350 -0.001 0.000 0.197 50 E C 1.669 178.342 176.600 0.121 0.000 1.026 50 E CA 1.170 57.597 56.400 0.044 0.000 0.862 50 E CB -0.258 29.457 29.700 0.026 0.000 0.799 50 E HN 0.840 nan 8.360 nan 0.000 0.518 51 M N -0.923 118.682 119.600 0.009 0.000 2.346 51 M HA 0.403 4.883 4.480 -0.001 0.000 0.280 51 M C 0.229 176.535 176.300 0.011 0.000 1.075 51 M CA -0.373 54.934 55.300 0.012 0.000 0.989 51 M CB 0.648 33.135 32.600 -0.190 0.000 1.447 51 M HN -0.239 nan 8.290 nan 0.000 0.511 52 R N 0.408 120.877 120.500 -0.051 0.000 2.902 52 R HA 0.708 5.048 4.340 -0.001 0.000 0.258 52 R C 0.316 176.639 176.300 0.038 0.000 1.071 52 R CA -0.356 55.700 56.100 -0.073 0.000 1.024 52 R CB 1.293 31.430 30.300 -0.273 0.000 1.184 52 R HN 0.356 nan 8.270 nan 0.000 0.492 53 G N 1.420 110.267 108.800 0.078 0.000 2.289 53 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.280 53 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.280 53 G C -0.281 174.731 174.900 0.187 0.000 1.089 53 G CA -0.190 44.997 45.100 0.145 0.000 0.939 53 G HN 0.309 nan 8.290 nan 0.000 0.499 54 R N -0.896 119.728 120.500 0.207 0.000 2.674 54 R HA 0.230 4.570 4.340 -0.001 0.000 0.270 54 R C -2.027 174.439 176.300 0.275 0.000 1.492 54 R CA -1.345 54.890 56.100 0.225 0.000 1.624 54 R CB 1.173 31.587 30.300 0.189 0.000 1.307 54 R HN 0.182 nan 8.270 nan 0.000 0.683 55 P HA -0.173 nan 4.420 nan 0.000 0.219 55 P C 0.968 178.562 177.300 0.490 0.000 1.146 55 P CA 1.202 64.584 63.100 0.469 0.000 0.808 55 P CB 0.237 32.266 31.700 0.548 0.000 0.779 56 D N -0.063 120.561 120.400 0.373 0.000 2.178 56 D HA -0.167 4.472 4.640 -0.001 0.000 0.201 56 D C 1.884 178.230 176.300 0.077 0.000 0.980 56 D CA 1.009 55.075 54.000 0.109 0.000 0.842 56 D CB -0.948 39.726 40.800 -0.210 0.000 0.948 56 D HN 0.220 nan 8.370 nan 0.000 0.472 57 I N 0.680 121.358 120.570 0.180 0.000 2.226 57 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 57 I C 2.415 178.651 176.117 0.199 0.000 1.100 57 I CA 0.664 62.119 61.300 0.258 0.000 1.374 57 I CB -0.156 37.983 38.000 0.232 0.000 1.057 57 I HN -0.036 nan 8.210 nan 0.000 0.413 58 I N 0.096 120.782 120.570 0.193 0.000 2.226 58 I HA -0.322 3.847 4.170 -0.001 0.000 0.245 58 I C 2.521 178.680 176.117 0.070 0.000 1.100 58 I CA 1.750 63.164 61.300 0.189 0.000 1.374 58 I CB -1.888 36.304 38.000 0.320 0.000 1.057 58 I HN 0.409 nan 8.210 nan 0.000 0.413 59 H N 1.189 120.080 119.070 -0.299 0.000 2.267 59 H HA -0.174 4.382 4.556 -0.000 0.000 0.297 59 H C 2.465 177.549 175.328 -0.405 0.000 1.080 59 H CA 2.125 57.681 56.048 -0.821 0.000 1.278 59 H CB 0.180 29.315 29.762 -1.044 0.000 1.365 59 H HN 0.198 nan 8.280 nan 0.000 0.489 60 I N 0.304 120.635 120.570 -0.398 0.000 2.226 60 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 60 I C 2.760 178.759 176.117 -0.197 0.000 1.100 60 I CA 1.016 62.034 61.300 -0.469 0.000 1.374 60 I CB -0.265 37.304 38.000 -0.719 0.000 1.057 60 I HN 0.198 nan 8.210 nan 0.000 0.413 61 S N 0.948 116.652 115.700 0.007 0.000 2.359 61 S HA -0.139 4.331 4.470 -0.001 0.000 0.224 61 S C 2.036 176.635 174.600 -0.002 0.000 1.035 61 S CA 1.336 59.581 58.200 0.075 0.000 1.018 61 S CB -0.437 62.824 63.200 0.101 0.000 0.876 61 S HN 0.346 nan 8.310 nan 0.000 0.448 62 L N 0.978 122.193 121.223 -0.013 0.000 2.131 62 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 62 L C 2.168 179.011 176.870 -0.045 0.000 1.092 62 L CA 0.888 55.728 54.840 -0.000 0.000 0.759 62 L CB -0.490 41.614 42.059 0.075 0.000 0.903 62 L HN 0.308 nan 8.230 nan 0.000 0.435 63 L N -0.542 120.607 121.223 -0.125 0.000 2.083 63 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 63 L C 2.285 179.110 176.870 -0.076 0.000 1.083 63 L CA 0.924 55.684 54.840 -0.134 0.000 0.752 63 L CB -0.586 41.313 42.059 -0.266 0.000 0.899 63 L HN 0.360 nan 8.230 nan 0.000 0.433 64 N N 0.386 119.048 118.700 -0.062 0.000 2.106 64 N HA -0.110 4.630 4.740 -0.001 0.000 0.188 64 N C 1.905 177.401 175.510 -0.022 0.000 1.029 64 N CA 1.313 54.359 53.050 -0.007 0.000 0.848 64 N CB -0.218 38.273 38.487 0.007 0.000 1.007 64 N HN 0.263 nan 8.380 nan 0.000 0.423 65 I N 0.868 121.407 120.570 -0.052 0.000 2.179 65 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 65 I C 1.990 178.061 176.117 -0.077 0.000 1.088 65 I CA 0.908 62.165 61.300 -0.071 0.000 1.357 65 I CB -0.244 37.725 38.000 -0.053 0.000 1.051 65 I HN 0.054 nan 8.210 nan 0.000 0.409 66 L N 0.065 121.247 121.223 -0.068 0.000 2.141 66 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 66 L C 1.755 178.514 176.870 -0.185 0.000 1.094 66 L CA 1.197 55.978 54.840 -0.098 0.000 0.763 66 L CB -0.434 41.597 42.059 -0.047 0.000 0.908 66 L HN 0.246 nan 8.230 nan 0.000 0.437 67 D N -0.539 119.798 120.400 -0.106 0.000 2.339 67 D HA -0.021 4.619 4.640 -0.001 0.000 0.217 67 D C 0.941 177.220 176.300 -0.035 0.000 1.050 67 D CA 0.010 53.971 54.000 -0.066 0.000 0.856 67 D CB 0.247 41.097 40.800 0.084 0.000 0.922 67 D HN 0.189 nan 8.370 nan 0.000 0.518 68 S N -0.355 115.323 115.700 -0.036 0.000 2.572 68 S HA 0.140 4.610 4.470 -0.001 0.000 0.279 68 S C -1.603 173.044 174.600 0.078 0.000 1.341 68 S CA -1.004 57.276 58.200 0.135 0.000 1.043 68 S CB 1.488 64.755 63.200 0.112 0.000 0.887 68 S HN -0.109 nan 8.310 nan 0.000 0.516 69 P HA -0.132 nan 4.420 nan 0.000 0.215 69 P C 1.508 178.855 177.300 0.080 0.000 1.157 69 P CA 0.641 63.866 63.100 0.210 0.000 0.874 69 P CB -0.074 31.702 31.700 0.126 0.000 0.790 70 I N -0.472 120.103 120.570 0.008 0.000 2.335 70 I HA -0.252 3.918 4.170 -0.001 0.000 0.251 70 I C 1.854 177.976 176.117 0.008 0.000 1.129 70 I CA 1.693 62.988 61.300 -0.008 0.000 1.402 70 I CB -0.768 37.205 38.000 -0.045 0.000 1.069 70 I HN -0.127 nan 8.210 nan 0.000 0.424 71 N N -0.758 117.913 118.700 -0.048 0.000 2.300 71 N HA -0.176 4.564 4.740 -0.001 0.000 0.179 71 N C 1.951 177.413 175.510 -0.079 0.000 1.016 71 N CA 1.188 54.185 53.050 -0.088 0.000 0.876 71 N CB -0.155 38.231 38.487 -0.169 0.000 0.979 71 N HN 0.408 nan 8.380 nan 0.000 0.432 72 H N 0.250 119.339 119.070 0.032 0.000 2.456 72 H HA 0.022 4.578 4.556 -0.001 0.000 0.296 72 H C 0.799 176.142 175.328 0.024 0.000 1.079 72 H CA 0.981 57.046 56.048 0.028 0.000 1.322 72 H CB 0.106 29.886 29.762 0.031 0.000 1.388 72 H HN 0.510 nan 8.280 nan 0.000 0.538 73 E N 0.934 121.211 120.200 0.128 0.000 2.494 73 E HA -0.019 4.331 4.350 -0.001 0.000 0.193 73 E C 0.255 176.891 176.600 0.061 0.000 1.074 73 E CA -0.167 56.282 56.400 0.081 0.000 0.867 73 E CB 0.323 30.059 29.700 0.060 0.000 0.924 73 E HN 0.104 nan 8.360 nan 0.000 0.502 74 K N 0.245 120.678 120.400 0.054 0.000 3.071 74 K HA -0.234 4.086 4.320 -0.001 0.000 0.265 74 K C 0.023 176.651 176.600 0.047 0.000 1.060 74 K CA 0.787 57.099 56.287 0.040 0.000 0.767 74 K CB -1.518 31.005 32.500 0.038 0.000 1.241 74 K HN 0.266 nan 8.250 nan 0.000 0.486 75 K N 0.187 120.628 120.400 0.068 0.000 2.397 75 K HA 0.253 4.573 4.320 -0.001 0.000 0.202 75 K C 0.475 177.173 176.600 0.164 0.000 1.022 75 K CA 0.048 56.399 56.287 0.106 0.000 1.141 75 K CB 0.413 33.002 32.500 0.149 0.000 0.857 75 K HN 0.113 nan 8.250 nan 0.000 0.514 76 L N 1.216 122.505 121.223 0.110 0.000 2.362 76 L HA 0.379 4.718 4.340 -0.001 0.000 0.271 76 L C -0.599 176.306 176.870 0.058 0.000 1.002 76 L CA -1.053 53.859 54.840 0.120 0.000 0.818 76 L CB 1.676 43.778 42.059 0.072 0.000 1.298 76 L HN 0.017 nan 8.230 nan 0.000 0.420 77 N N 3.409 122.156 118.700 0.080 0.000 2.400 77 N HA 0.605 5.345 4.740 -0.001 0.000 0.288 77 N C -0.974 174.472 175.510 -0.106 0.000 1.024 77 N CA -0.338 52.694 53.050 -0.030 0.000 0.894 77 N CB 2.665 41.215 38.487 0.105 0.000 1.173 77 N HN 0.417 nan 8.380 nan 0.000 0.487 78 I N 2.361 122.713 120.570 -0.363 0.000 2.436 78 I HA 0.359 4.529 4.170 -0.001 0.000 0.289 78 I C -1.116 174.734 176.117 -0.445 0.000 1.010 78 I CA -0.711 60.444 61.300 -0.241 0.000 1.098 78 I CB 0.945 38.873 38.000 -0.121 0.000 1.266 78 I HN 0.321 nan 8.210 nan 0.000 0.434 79 Y N 5.880 126.225 120.300 0.076 0.000 2.442 79 Y HA 0.532 5.081 4.550 -0.001 0.000 0.344 79 Y C -0.354 175.607 175.900 0.101 0.000 0.976 79 Y CA -1.044 57.107 58.100 0.085 0.000 1.040 79 Y CB 1.998 40.510 38.460 0.087 0.000 1.228 79 Y HN 0.241 nan 8.280 nan 0.000 0.451 80 I N 3.772 124.489 120.570 0.245 0.000 2.328 80 I HA 0.143 4.313 4.170 -0.001 0.000 0.287 80 I C -0.129 176.126 176.117 0.230 0.000 1.012 80 I CA -0.608 60.817 61.300 0.209 0.000 1.195 80 I CB 0.551 38.646 38.000 0.159 0.000 1.350 80 I HN 0.706 nan 8.210 nan 0.000 0.464 81 H N 6.090 125.247 119.070 0.146 0.000 2.467 81 H HA 0.454 5.010 4.556 -0.001 0.000 0.326 81 H C -0.625 174.782 175.328 0.131 0.000 1.094 81 H CA -0.184 55.935 56.048 0.117 0.000 1.253 81 H CB 1.596 31.409 29.762 0.084 0.000 1.439 81 H HN 0.681 nan 8.280 nan 0.000 0.479 82 T N 1.373 115.623 114.554 -0.507 0.000 2.936 82 T HA 0.048 4.398 4.350 -0.001 0.000 0.282 82 T C 1.193 175.702 174.700 -0.318 0.000 1.003 82 T CA -0.764 61.194 62.100 -0.237 0.000 1.005 82 T CB 0.975 69.805 68.868 -0.063 0.000 1.097 82 T HN 0.681 nan 8.240 nan 0.000 0.532 83 Y N 1.456 121.691 120.300 -0.108 0.000 2.193 83 Y HA -0.141 4.409 4.550 -0.001 0.000 0.285 83 Y C 1.725 177.592 175.900 -0.054 0.000 1.166 83 Y CA 2.328 60.405 58.100 -0.039 0.000 1.181 83 Y CB -0.125 38.345 38.460 0.018 0.000 0.976 83 Y HN 0.790 nan 8.280 nan 0.000 0.520 84 D N -1.090 119.340 120.400 0.051 0.000 2.561 84 D HA 0.021 4.661 4.640 -0.001 0.000 0.232 84 D C -0.543 175.726 176.300 -0.053 0.000 1.198 84 D CA 0.399 54.402 54.000 0.006 0.000 0.826 84 D CB -0.795 40.071 40.800 0.110 0.000 0.992 84 D HN 0.279 nan 8.370 nan 0.000 0.490 85 D N 0.526 120.844 120.400 -0.135 0.000 2.705 85 D HA -0.159 4.481 4.640 -0.001 0.000 0.240 85 D C -0.480 175.818 176.300 -0.004 0.000 1.137 85 D CA 0.778 54.755 54.000 -0.037 0.000 0.677 85 D CB -0.936 39.894 40.800 0.050 0.000 1.049 85 D HN 0.526 nan 8.370 nan 0.000 0.427 86 K N -0.548 119.820 120.400 -0.053 0.000 2.328 86 K HA 0.733 5.053 4.320 -0.001 0.000 0.246 86 K C -0.275 176.353 176.600 0.047 0.000 0.955 86 K CA -0.907 55.390 56.287 0.017 0.000 0.817 86 K CB 2.762 35.271 32.500 0.014 0.000 1.208 86 K HN -0.144 nan 8.250 nan 0.000 0.432 87 V N 3.444 123.421 119.914 0.105 0.000 2.531 87 V HA 0.373 4.493 4.120 -0.001 0.000 0.301 87 V C -0.818 175.366 176.094 0.149 0.000 1.034 87 V CA -0.875 61.524 62.300 0.164 0.000 0.865 87 V CB 1.453 33.392 31.823 0.193 0.000 0.995 87 V HN 0.542 nan 8.190 nan 0.000 0.424 88 L N 4.461 125.776 121.223 0.153 0.000 2.296 88 L HA 0.603 4.943 4.340 -0.001 0.000 0.286 88 L C -0.056 176.889 176.870 0.125 0.000 1.023 88 L CA -0.565 54.342 54.840 0.111 0.000 0.812 88 L CB 1.491 43.594 42.059 0.073 0.000 1.223 88 L HN 0.554 nan 8.230 nan 0.000 0.421 89 K N 4.147 124.595 120.400 0.081 0.000 2.211 89 K HA 0.454 4.773 4.320 -0.001 0.000 0.275 89 K C -0.821 175.723 176.600 -0.093 0.000 1.024 89 K CA -0.631 55.624 56.287 -0.054 0.000 0.887 89 K CB 0.989 33.486 32.500 -0.005 0.000 1.084 89 K HN 0.445 nan 8.250 nan 0.000 0.463 90 I N 4.310 124.786 120.570 -0.156 0.000 2.307 90 I HA 0.110 4.280 4.170 -0.001 0.000 0.289 90 I C 0.310 176.362 176.117 -0.108 0.000 1.021 90 I CA -0.727 60.516 61.300 -0.096 0.000 1.224 90 I CB 0.643 38.609 38.000 -0.056 0.000 1.376 90 I HN 0.735 nan 8.210 nan 0.000 0.470 91 N N 8.745 127.395 118.700 -0.083 0.000 2.412 91 N HA 0.011 4.751 4.740 -0.001 0.000 0.258 91 N C -1.678 173.799 175.510 -0.055 0.000 1.236 91 N CA -0.786 52.223 53.050 -0.068 0.000 0.882 91 N CB 1.528 39.976 38.487 -0.064 0.000 1.066 91 N HN 0.262 nan 8.380 nan 0.000 0.465 92 P HA -0.109 nan 4.420 nan 0.000 0.218 92 P C 0.091 177.378 177.300 -0.023 0.000 1.146 92 P CA 1.382 64.459 63.100 -0.038 0.000 0.813 92 P CB 0.242 31.929 31.700 -0.022 0.000 0.778 93 E N -1.767 118.428 120.200 -0.008 0.000 2.463 93 E HA 0.053 4.403 4.350 -0.001 0.000 0.193 93 E C -0.025 176.577 176.600 0.003 0.000 1.041 93 E CA 0.043 56.450 56.400 0.013 0.000 0.879 93 E CB -0.277 29.440 29.700 0.029 0.000 0.997 93 E HN 0.188 nan 8.360 nan 0.000 0.478 94 T N 1.829 116.372 114.554 -0.018 0.000 2.871 94 T HA 0.040 4.390 4.350 -0.001 0.000 0.296 94 T C 0.303 175.010 174.700 0.012 0.000 0.998 94 T CA 0.436 62.524 62.100 -0.020 0.000 1.162 94 T CB 0.322 69.177 68.868 -0.022 0.000 0.947 94 T HN 0.017 nan 8.240 nan 0.000 0.536 95 R N 2.624 123.137 120.500 0.022 0.000 2.280 95 R HA 0.344 4.683 4.340 -0.001 0.000 0.326 95 R C -0.571 175.765 176.300 0.060 0.000 1.080 95 R CA -0.661 55.465 56.100 0.043 0.000 1.002 95 R CB 0.295 30.622 30.300 0.044 0.000 1.136 95 R HN 0.386 nan 8.270 nan 0.000 0.509 96 L N 5.073 126.345 121.223 0.082 0.000 2.349 96 L HA 0.370 4.710 4.340 -0.001 0.000 0.275 96 L C -2.074 174.893 176.870 0.161 0.000 1.115 96 L CA -1.960 52.967 54.840 0.145 0.000 0.820 96 L CB 0.664 42.833 42.059 0.184 0.000 1.135 96 L HN 0.401 nan 8.230 nan 0.000 0.445 97 P HA 0.120 nan 4.420 nan 0.000 0.265 97 P C -0.177 177.280 177.300 0.262 0.000 1.193 97 P CA -0.029 63.175 63.100 0.172 0.000 0.765 97 P CB 0.575 32.361 31.700 0.143 0.000 0.823 98 R N 1.260 121.863 120.500 0.173 0.000 2.148 98 R HA 0.002 4.341 4.340 -0.001 0.000 0.223 98 R C 1.080 177.516 176.300 0.226 0.000 1.088 98 R CA 0.570 56.763 56.100 0.154 0.000 0.985 98 R CB -0.521 29.808 30.300 0.049 0.000 0.880 98 R HN 0.504 nan 8.270 nan 0.000 0.451 99 N N 0.456 119.254 118.700 0.164 0.000 2.442 99 N HA -0.122 4.618 4.740 -0.001 0.000 0.265 99 N C 0.364 175.939 175.510 0.108 0.000 1.138 99 N CA 0.098 53.223 53.050 0.126 0.000 0.956 99 N CB 0.470 39.006 38.487 0.082 0.000 1.067 99 N HN 0.059 nan 8.380 nan 0.000 0.474 100 Y N 5.867 126.134 120.300 -0.056 0.000 2.128 100 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 100 Y C 1.296 177.190 175.900 -0.010 0.000 1.154 100 Y CA 1.746 59.734 58.100 -0.187 0.000 1.149 100 Y CB -0.252 38.129 38.460 -0.131 0.000 0.976 100 Y HN 0.555 nan 8.280 nan 0.000 0.505 101 F N 0.362 120.184 119.950 -0.213 0.000 2.186 101 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 101 F C 2.471 178.032 175.800 -0.398 0.000 1.090 101 F CA 1.323 59.074 58.000 -0.417 0.000 1.307 101 F CB -1.054 37.909 39.000 -0.062 0.000 1.019 101 F HN 0.052 nan 8.300 nan 0.000 0.489 102 R N -0.774 119.738 120.500 0.020 0.000 2.073 102 R HA -0.206 4.134 4.340 -0.001 0.000 0.234 102 R C 2.254 178.493 176.300 -0.101 0.000 1.134 102 R CA 1.703 57.796 56.100 -0.011 0.000 0.952 102 R CB -1.058 29.271 30.300 0.048 0.000 0.850 102 R HN 0.266 nan 8.270 nan 0.000 0.433 103 F N 1.934 121.714 119.950 -0.284 0.000 2.091 103 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 103 F C 1.922 177.486 175.800 -0.394 0.000 1.103 103 F CA 1.562 59.354 58.000 -0.346 0.000 1.228 103 F CB -0.368 38.250 39.000 -0.636 0.000 0.984 103 F HN -0.091 nan 8.300 nan 0.000 0.477 104 L N 0.106 120.917 121.223 -0.687 0.000 2.042 104 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 104 L C 2.829 179.265 176.870 -0.724 0.000 1.076 104 L CA 1.431 55.728 54.840 -0.906 0.000 0.749 104 L CB -1.676 39.589 42.059 -1.324 0.000 0.893 104 L HN 0.403 nan 8.230 nan 0.000 0.432 105 G N -0.564 107.898 108.800 -0.562 0.000 2.402 105 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.216 105 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.216 105 G C 1.604 176.402 174.900 -0.169 0.000 1.162 105 G CA 0.790 45.799 45.100 -0.151 0.000 0.777 105 G HN 0.173 nan 8.290 nan 0.000 0.539 106 V N 1.257 121.034 119.914 -0.227 0.000 2.261 106 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 106 V C 2.957 178.904 176.094 -0.244 0.000 1.047 106 V CA 1.856 64.038 62.300 -0.196 0.000 1.015 106 V CB -0.389 31.329 31.823 -0.175 0.000 0.642 106 V HN 0.249 nan 8.190 nan 0.000 0.446 107 M N -0.382 118.964 119.600 -0.422 0.000 2.149 107 M HA -0.186 4.294 4.480 -0.001 0.000 0.261 107 M C 2.189 178.357 176.300 -0.220 0.000 1.064 107 M CA 1.750 56.822 55.300 -0.380 0.000 1.102 107 M CB -1.289 30.938 32.600 -0.622 0.000 1.369 107 M HN 0.578 nan 8.290 nan 0.000 0.408 108 E N 0.481 120.557 120.200 -0.205 0.000 2.077 108 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 108 E C 1.891 178.453 176.600 -0.064 0.000 0.989 108 E CA 1.285 57.624 56.400 -0.101 0.000 0.800 108 E CB 0.148 29.817 29.700 -0.051 0.000 0.746 108 E HN 0.488 nan 8.360 nan 0.000 0.452 109 K N 0.169 120.528 120.400 -0.069 0.000 2.002 109 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 109 K C 2.251 178.827 176.600 -0.040 0.000 1.048 109 K CA 1.476 57.736 56.287 -0.045 0.000 0.930 109 K CB -0.185 32.289 32.500 -0.042 0.000 0.714 109 K HN 0.031 nan 8.250 nan 0.000 0.438 110 V N 2.269 122.150 119.914 -0.055 0.000 2.282 110 V HA -0.269 3.850 4.120 -0.001 0.000 0.249 110 V C 2.269 178.348 176.094 -0.026 0.000 1.057 110 V CA 1.756 64.033 62.300 -0.040 0.000 1.032 110 V CB -0.491 31.300 31.823 -0.053 0.000 0.645 110 V HN 0.306 nan 8.190 nan 0.000 0.447 111 L N -0.792 120.411 121.223 -0.035 0.000 2.201 111 L HA -0.138 4.202 4.340 -0.001 0.000 0.212 111 L C 2.310 179.176 176.870 -0.006 0.000 1.105 111 L CA 1.371 56.201 54.840 -0.016 0.000 0.775 111 L CB -0.444 41.605 42.059 -0.018 0.000 0.913 111 L HN 0.319 nan 8.230 nan 0.000 0.440 112 K N -0.360 120.034 120.400 -0.011 0.000 2.444 112 K HA 0.119 4.439 4.320 -0.001 0.000 0.193 112 K C 1.189 177.788 176.600 -0.003 0.000 1.024 112 K CA 0.567 56.850 56.287 -0.006 0.000 1.077 112 K CB 0.385 32.879 32.500 -0.010 0.000 0.833 112 K HN 0.369 nan 8.250 nan 0.000 0.517 113 G N 1.734 110.532 108.800 -0.002 0.000 2.159 113 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.227 113 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.227 113 G C -0.442 174.460 174.900 0.003 0.000 0.986 113 G CA -0.324 44.778 45.100 0.003 0.000 0.651 113 G HN 0.355 nan 8.290 nan 0.000 0.523 114 E N 0.823 121.022 120.200 -0.002 0.000 2.384 114 E HA 0.316 4.665 4.350 -0.001 0.000 0.266 114 E C 0.721 177.324 176.600 0.006 0.000 1.012 114 E CA -0.336 56.064 56.400 0.000 0.000 0.901 114 E CB 0.571 30.268 29.700 -0.005 0.000 0.967 114 E HN 0.358 nan 8.360 nan 0.000 0.435 115 R N 2.661 123.170 120.500 0.015 0.000 2.489 115 R HA 0.071 4.411 4.340 -0.001 0.000 0.287 115 R C 0.099 176.419 176.300 0.034 0.000 1.053 115 R CA 0.087 56.203 56.100 0.027 0.000 1.036 115 R CB 0.185 30.505 30.300 0.034 0.000 0.966 115 R HN 0.381 nan 8.270 nan 0.000 0.432 116 N N 1.965 120.684 118.700 0.031 0.000 2.399 116 N HA 0.012 4.751 4.740 -0.001 0.000 0.284 116 N C 0.524 176.052 175.510 0.030 0.000 1.025 116 N CA -0.422 52.643 53.050 0.024 0.000 0.885 116 N CB 0.958 39.429 38.487 -0.025 0.000 1.339 116 N HN 0.704 nan 8.380 nan 0.000 0.487 117 H N 3.578 122.650 119.070 0.004 0.000 2.546 117 H HA 0.075 4.631 4.556 -0.001 0.000 0.277 117 H C 0.565 175.897 175.328 0.007 0.000 1.004 117 H CA 0.587 56.639 56.048 0.006 0.000 1.231 117 H CB 0.476 30.242 29.762 0.007 0.000 1.382 117 H HN 0.480 nan 8.280 nan 0.000 0.580 118 L N 0.469 121.420 121.223 -0.453 0.000 2.556 118 L HA 0.317 4.656 4.340 -0.001 0.000 0.226 118 L C 0.303 177.088 176.870 -0.140 0.000 1.089 118 L CA 0.195 54.844 54.840 -0.318 0.000 0.864 118 L CB 0.558 42.389 42.059 -0.379 0.000 1.067 118 L HN 0.082 nan 8.230 nan 0.000 0.477 119 I N 0.507 121.016 120.570 -0.101 0.000 2.503 119 I HA 0.214 4.384 4.170 -0.001 0.000 0.282 119 I C -0.459 175.646 176.117 -0.020 0.000 1.059 119 I CA -0.377 60.892 61.300 -0.051 0.000 1.081 119 I CB 1.964 39.936 38.000 -0.048 0.000 1.210 119 I HN -0.076 nan 8.210 nan 0.000 0.450 120 K N 7.059 127.459 120.400 0.001 0.000 2.159 120 K HA 0.608 4.928 4.320 -0.001 0.000 0.266 120 K C -0.976 175.649 176.600 0.042 0.000 0.975 120 K CA -0.634 55.668 56.287 0.025 0.000 0.865 120 K CB 1.730 34.253 32.500 0.038 0.000 1.087 120 K HN 0.468 nan 8.250 nan 0.000 0.446 121 M N 3.472 123.096 119.600 0.040 0.000 2.456 121 M HA 0.366 4.846 4.480 -0.001 0.000 0.324 121 M C -1.537 174.794 176.300 0.052 0.000 1.124 121 M CA -0.160 55.169 55.300 0.047 0.000 0.959 121 M CB 1.763 34.380 32.600 0.029 0.000 1.692 121 M HN 0.798 nan 8.290 nan 0.000 0.444 122 E N 1.856 122.093 120.200 0.063 0.000 2.356 122 E HA 0.289 4.639 4.350 -0.001 0.000 0.275 122 E C -1.242 175.392 176.600 0.057 0.000 0.904 122 E CA -0.811 55.623 56.400 0.058 0.000 0.757 122 E CB 2.102 31.842 29.700 0.067 0.000 1.232 122 E HN 0.529 nan 8.360 nan 0.000 0.442 123 E N 2.215 122.443 120.200 0.045 0.000 2.324 123 E HA 0.215 4.565 4.350 -0.001 0.000 0.271 123 E C -0.565 176.067 176.600 0.053 0.000 1.028 123 E CA 0.295 56.722 56.400 0.044 0.000 0.890 123 E CB 1.063 30.782 29.700 0.032 0.000 1.004 123 E HN 0.238 nan 8.360 nan 0.000 0.431 124 K N 1.207 121.650 120.400 0.071 0.000 2.592 124 K HA 0.085 4.405 4.320 -0.001 0.000 0.259 124 K C -0.945 175.733 176.600 0.131 0.000 0.937 124 K CA -0.344 55.991 56.287 0.080 0.000 0.874 124 K CB 0.896 33.444 32.500 0.080 0.000 1.339 124 K HN 0.492 nan 8.250 nan 0.000 0.425 125 T N 0.982 115.581 114.554 0.075 0.000 2.828 125 T HA 0.213 4.563 4.350 -0.001 0.000 0.290 125 T C 1.125 175.762 174.700 -0.105 0.000 1.019 125 T CA -0.538 61.597 62.100 0.059 0.000 1.031 125 T CB 0.752 69.617 68.868 -0.006 0.000 1.001 125 T HN 0.502 nan 8.240 nan 0.000 0.531 126 L N 0.771 121.748 121.223 -0.410 0.000 2.046 126 L HA 0.051 4.391 4.340 -0.001 0.000 0.208 126 L C 2.424 179.136 176.870 -0.263 0.000 1.077 126 L CA 1.858 56.346 54.840 -0.586 0.000 0.747 126 L CB -1.218 40.406 42.059 -0.725 0.000 0.896 126 L HN 0.835 nan 8.230 nan 0.000 0.432 127 E N -0.182 119.907 120.200 -0.185 0.000 2.051 127 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 127 E C 1.906 178.446 176.600 -0.099 0.000 0.991 127 E CA 1.459 57.779 56.400 -0.133 0.000 0.799 127 E CB -0.313 29.313 29.700 -0.123 0.000 0.748 127 E HN 0.486 nan 8.360 nan 0.000 0.449 128 D N 0.166 120.520 120.400 -0.077 0.000 2.149 128 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 128 D C 1.885 178.155 176.300 -0.050 0.000 0.990 128 D CA 0.578 54.555 54.000 -0.038 0.000 0.839 128 D CB -0.278 40.512 40.800 -0.017 0.000 0.948 128 D HN 0.076 nan 8.370 nan 0.000 0.460 129 L N 0.619 121.787 121.223 -0.091 0.000 1.989 129 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 129 L C 2.121 178.895 176.870 -0.160 0.000 1.071 129 L CA 1.533 56.286 54.840 -0.144 0.000 0.749 129 L CB -0.752 41.194 42.059 -0.187 0.000 0.890 129 L HN 0.020 nan 8.230 nan 0.000 0.431 130 L N -0.029 121.113 121.223 -0.135 0.000 2.043 130 L HA -0.257 4.083 4.340 -0.001 0.000 0.212 130 L C 2.342 179.195 176.870 -0.028 0.000 1.075 130 L CA 1.448 56.231 54.840 -0.095 0.000 0.752 130 L CB -0.871 41.142 42.059 -0.078 0.000 0.891 130 L HN 0.428 nan 8.230 nan 0.000 0.432 131 N N -0.214 118.497 118.700 0.019 0.000 2.216 131 N HA -0.134 4.605 4.740 -0.001 0.000 0.183 131 N C 1.729 177.276 175.510 0.061 0.000 1.017 131 N CA 1.042 54.169 53.050 0.128 0.000 0.861 131 N CB -0.116 38.515 38.487 0.240 0.000 0.986 131 N HN 0.436 nan 8.380 nan 0.000 0.428 132 E N 0.929 121.136 120.200 0.012 0.000 2.072 132 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 132 E C 1.818 178.407 176.600 -0.019 0.000 0.985 132 E CA 0.789 57.187 56.400 -0.003 0.000 0.801 132 E CB -0.150 29.543 29.700 -0.011 0.000 0.750 132 E HN 0.529 nan 8.360 nan 0.000 0.452 133 I N -1.220 119.318 120.570 -0.053 0.000 3.564 133 I HA 0.089 4.259 4.170 -0.001 0.000 0.294 133 I C 0.202 176.308 176.117 -0.018 0.000 1.289 133 I CA 0.171 61.446 61.300 -0.040 0.000 1.325 133 I CB -0.212 37.726 38.000 -0.104 0.000 1.039 133 I HN -0.029 nan 8.210 nan 0.000 0.474 134 N N 1.878 120.571 118.700 -0.012 0.000 2.758 134 N HA -0.182 4.558 4.740 -0.001 0.000 0.248 134 N C 0.082 175.588 175.510 -0.005 0.000 1.076 134 N CA 0.718 53.763 53.050 -0.009 0.000 0.696 134 N CB -1.178 37.296 38.487 -0.022 0.000 0.979 134 N HN 0.718 nan 8.380 nan 0.000 0.550 135 A N 0.132 122.949 122.820 -0.005 0.000 2.520 135 A HA 0.253 4.573 4.320 -0.001 0.000 0.245 135 A C 1.207 178.796 177.584 0.009 0.000 1.072 135 A CA 0.692 52.723 52.037 -0.009 0.000 0.761 135 A CB 0.397 19.381 19.000 -0.026 0.000 1.004 135 A HN 0.512 nan 8.150 nan 0.000 0.499 136 K N 0.974 121.375 120.400 0.002 0.000 2.353 136 K HA 0.107 4.426 4.320 -0.001 0.000 0.206 136 K C -0.176 176.436 176.600 0.020 0.000 1.191 136 K CA 0.623 56.917 56.287 0.011 0.000 0.897 136 K CB 0.304 32.801 32.500 -0.005 0.000 1.283 136 K HN 0.640 nan 8.250 nan 0.000 0.477 137 K N 1.790 122.202 120.400 0.020 0.000 2.389 137 K HA 0.400 4.719 4.320 -0.001 0.000 0.261 137 K C -1.041 175.647 176.600 0.147 0.000 1.014 137 K CA -0.132 56.202 56.287 0.078 0.000 0.920 137 K CB 1.550 34.046 32.500 -0.008 0.000 1.149 137 K HN 0.000 nan 8.250 nan 0.000 0.444 138 I N 2.351 122.997 120.570 0.126 0.000 2.362 138 I HA 0.325 4.495 4.170 -0.001 0.000 0.289 138 I C -0.261 175.787 176.117 -0.115 0.000 0.994 138 I CA -0.765 60.519 61.300 -0.027 0.000 1.158 138 I CB 1.890 39.870 38.000 -0.034 0.000 1.315 138 I HN 0.558 nan 8.210 nan 0.000 0.451 139 A N 8.048 130.644 122.820 -0.374 0.000 2.249 139 A HA 0.675 4.995 4.320 -0.001 0.000 0.314 139 A C -0.316 177.168 177.584 -0.167 0.000 1.290 139 A CA -0.453 51.311 52.037 -0.454 0.000 0.893 139 A CB 0.220 18.746 19.000 -0.791 0.000 1.165 139 A HN 0.677 nan 8.150 nan 0.000 0.530 140 I N 4.191 124.695 120.570 -0.109 0.000 2.312 140 I HA 0.153 4.322 4.170 -0.001 0.000 0.291 140 I C -0.259 175.831 176.117 -0.045 0.000 1.031 140 I CA -0.364 60.907 61.300 -0.048 0.000 1.293 140 I CB 1.182 39.168 38.000 -0.024 0.000 1.403 140 I HN 0.526 nan 8.210 nan 0.000 0.484 141 M N 5.835 125.413 119.600 -0.036 0.000 2.143 141 M HA 0.287 4.766 4.480 -0.001 0.000 0.348 141 M C 0.015 176.289 176.300 -0.043 0.000 1.375 141 M CA 0.257 55.529 55.300 -0.048 0.000 1.124 141 M CB 0.129 32.690 32.600 -0.065 0.000 1.669 141 M HN 0.524 nan 8.290 nan 0.000 0.469 142 T N 1.873 116.410 114.554 -0.028 0.000 2.894 142 T HA 0.384 4.734 4.350 -0.001 0.000 0.309 142 T C 0.847 175.540 174.700 -0.011 0.000 1.208 142 T CA -0.726 61.367 62.100 -0.012 0.000 1.016 142 T CB 1.463 70.341 68.868 0.016 0.000 1.192 142 T HN 0.832 nan 8.240 nan 0.000 0.491 143 K N 0.675 121.071 120.400 -0.007 0.000 2.217 143 K HA -0.020 4.299 4.320 -0.001 0.000 0.202 143 K C 1.707 178.301 176.600 -0.010 0.000 1.051 143 K CA 1.769 58.049 56.287 -0.013 0.000 0.952 143 K CB -0.558 31.932 32.500 -0.016 0.000 0.736 143 K HN 0.588 nan 8.250 nan 0.000 0.453 144 T N -1.149 113.406 114.554 0.002 0.000 3.163 144 T HA 0.093 4.443 4.350 -0.001 0.000 0.260 144 T C 0.998 175.700 174.700 0.004 0.000 1.156 144 T CA -0.009 62.093 62.100 0.003 0.000 1.072 144 T CB -0.364 68.511 68.868 0.012 0.000 0.937 144 T HN 0.305 nan 8.240 nan 0.000 0.528 145 G N 0.760 109.561 108.800 0.002 0.000 2.634 145 G HA2 0.341 4.300 3.960 -0.001 0.000 0.255 145 G HA3 0.341 4.300 3.960 -0.001 0.000 0.255 145 G C -0.551 174.354 174.900 0.008 0.000 1.205 145 G CA -0.969 44.133 45.100 0.004 0.000 0.884 145 G HN 0.571 nan 8.290 nan 0.000 0.549 146 K N 0.334 120.744 120.400 0.018 0.000 2.416 146 K HA 0.101 4.420 4.320 -0.001 0.000 0.283 146 K C 0.383 177.001 176.600 0.030 0.000 1.037 146 K CA -0.386 55.917 56.287 0.027 0.000 0.995 146 K CB 0.320 32.845 32.500 0.042 0.000 0.938 146 K HN 0.374 nan 8.250 nan 0.000 0.475 147 L N 4.542 125.781 121.223 0.027 0.000 2.513 147 L HA 0.068 4.408 4.340 -0.001 0.000 0.272 147 L C -0.877 176.030 176.870 0.060 0.000 1.187 147 L CA 0.643 55.503 54.840 0.034 0.000 0.895 147 L CB 0.523 42.597 42.059 0.024 0.000 1.147 147 L HN 0.719 nan 8.230 nan 0.000 0.483 148 T N 3.866 118.461 114.554 0.068 0.000 2.937 148 T HA 0.200 4.550 4.350 -0.001 0.000 0.297 148 T C -0.655 174.109 174.700 0.106 0.000 0.991 148 T CA -0.417 61.744 62.100 0.102 0.000 0.990 148 T CB 0.645 69.577 68.868 0.108 0.000 0.991 148 T HN 0.509 nan 8.240 nan 0.000 0.440 149 H N 4.699 123.807 119.070 0.064 0.000 2.964 149 H HA 0.065 4.621 4.556 -0.001 0.000 0.328 149 H C -1.832 173.532 175.328 0.060 0.000 1.030 149 H CA -1.155 54.928 56.048 0.059 0.000 1.445 149 H CB 1.342 31.136 29.762 0.054 0.000 1.449 149 H HN 0.273 nan 8.280 nan 0.000 0.581 150 P HA -0.157 nan 4.420 nan 0.000 0.222 150 P C 1.358 178.707 177.300 0.081 0.000 1.142 150 P CA 1.346 64.386 63.100 -0.099 0.000 0.788 150 P CB 0.093 31.665 31.700 -0.214 0.000 0.767 151 K N -0.418 120.164 120.400 0.304 0.000 2.209 151 K HA -0.127 4.193 4.320 -0.001 0.000 0.204 151 K C 1.293 178.003 176.600 0.184 0.000 1.048 151 K CA 1.017 57.462 56.287 0.263 0.000 0.940 151 K CB -0.316 32.359 32.500 0.292 0.000 0.729 151 K HN 0.046 nan 8.250 nan 0.000 0.451 152 L N 0.790 122.133 121.223 0.200 0.000 2.418 152 L HA 0.013 4.353 4.340 -0.001 0.000 0.218 152 L C 1.702 178.741 176.870 0.281 0.000 1.125 152 L CA 0.900 55.858 54.840 0.197 0.000 0.835 152 L CB -0.382 41.797 42.059 0.199 0.000 0.953 152 L HN 0.148 nan 8.230 nan 0.000 0.454 153 L N -0.616 120.775 121.223 0.280 0.000 2.189 153 L HA -0.265 4.074 4.340 -0.001 0.000 0.214 153 L C 2.322 179.499 176.870 0.512 0.000 1.097 153 L CA 1.176 56.269 54.840 0.423 0.000 0.764 153 L CB -0.572 41.549 42.059 0.104 0.000 0.900 153 L HN 0.272 nan 8.230 nan 0.000 0.436 154 K N 0.142 120.714 120.400 0.287 0.000 2.360 154 K HA -0.177 4.143 4.320 -0.001 0.000 0.201 154 K C 1.667 178.449 176.600 0.303 0.000 1.046 154 K CA 1.042 57.502 56.287 0.290 0.000 0.945 154 K CB -0.051 32.565 32.500 0.193 0.000 0.750 154 K HN 0.470 nan 8.250 nan 0.000 0.464 155 E N -0.608 119.697 120.200 0.175 0.000 2.427 155 E HA -0.070 4.279 4.350 -0.001 0.000 0.196 155 E C -0.255 176.237 176.600 -0.180 0.000 1.028 155 E CA 0.456 56.827 56.400 -0.049 0.000 0.864 155 E CB 0.135 29.707 29.700 -0.212 0.000 0.813 155 E HN 0.240 nan 8.360 nan 0.000 0.514 156 Y N 0.358 120.728 120.300 0.116 0.000 2.432 156 Y HA 0.102 4.651 4.550 -0.001 0.000 0.322 156 Y C 1.045 176.916 175.900 -0.048 0.000 1.246 156 Y CA -0.574 57.492 58.100 -0.057 0.000 1.268 156 Y CB 0.860 39.160 38.460 -0.268 0.000 1.276 156 Y HN -0.056 nan 8.280 nan 0.000 0.499 157 D N -2.402 118.003 120.400 0.009 0.000 2.423 157 D HA 0.114 4.753 4.640 -0.001 0.000 0.212 157 D C -0.269 175.976 176.300 -0.092 0.000 1.060 157 D CA 0.288 54.293 54.000 0.008 0.000 0.872 157 D CB 0.394 41.178 40.800 -0.026 0.000 1.012 157 D HN 0.341 nan 8.370 nan 0.000 0.503 158 T N -0.164 114.184 114.554 -0.344 0.000 2.921 158 T HA 0.490 4.840 4.350 -0.001 0.000 0.297 158 T C -1.450 172.891 174.700 -0.600 0.000 1.013 158 T CA -0.605 61.310 62.100 -0.309 0.000 0.990 158 T CB 1.304 70.103 68.868 -0.115 0.000 1.023 158 T HN -0.049 nan 8.240 nan 0.000 0.447 159 F N 2.459 122.434 119.950 0.042 0.000 2.495 159 F HA 0.677 5.204 4.527 -0.001 0.000 0.327 159 F C 0.065 175.850 175.800 -0.024 0.000 1.103 159 F CA -1.196 56.784 58.000 -0.033 0.000 0.949 159 F CB 1.276 40.241 39.000 -0.059 0.000 1.142 159 F HN 0.298 nan 8.300 nan 0.000 0.457 160 I N 4.652 125.284 120.570 0.103 0.000 2.436 160 I HA 0.493 4.662 4.170 -0.001 0.000 0.289 160 I C -1.083 175.045 176.117 0.019 0.000 1.010 160 I CA -0.679 60.653 61.300 0.052 0.000 1.098 160 I CB 1.789 39.797 38.000 0.013 0.000 1.266 160 I HN 0.383 nan 8.210 nan 0.000 0.434 161 I N 4.659 125.227 120.570 -0.004 0.000 2.466 161 I HA 0.402 4.572 4.170 -0.001 0.000 0.289 161 I C 0.676 176.703 176.117 -0.150 0.000 1.026 161 I CA -0.249 61.000 61.300 -0.086 0.000 1.078 161 I CB 1.945 39.888 38.000 -0.096 0.000 1.249 161 I HN 0.590 nan 8.210 nan 0.000 0.429 162 G N 3.533 112.137 108.800 -0.326 0.000 2.299 162 G HA2 0.368 4.328 3.960 -0.001 0.000 0.256 162 G HA3 0.368 4.328 3.960 -0.001 0.000 0.256 162 G C 0.671 175.147 174.900 -0.707 0.000 1.259 162 G CA -0.324 44.340 45.100 -0.727 0.000 0.943 162 G HN 0.937 nan 8.290 nan 0.000 0.479 163 G N 1.908 110.520 108.800 -0.313 0.000 3.581 163 G HA2 0.480 4.440 3.960 -0.001 0.000 0.255 163 G HA3 0.480 4.440 3.960 -0.001 0.000 0.255 163 G C -0.201 174.717 174.900 0.029 0.000 1.121 163 G CA -0.441 44.604 45.100 -0.092 0.000 1.739 163 G HN 0.659 nan 8.290 nan 0.000 0.646 164 F N -2.551 117.429 119.950 0.049 0.000 2.685 164 F HA 0.696 5.223 4.527 -0.001 0.000 0.315 164 F C -2.477 173.289 175.800 -0.058 0.000 1.126 164 F CA -3.002 55.019 58.000 0.035 0.000 0.950 164 F CB 0.955 39.999 39.000 0.074 0.000 1.360 164 F HN -0.117 nan 8.300 nan 0.000 0.469 165 P HA 0.114 nan 4.420 nan 0.000 0.215 165 P C -1.059 176.069 177.300 -0.287 0.000 1.157 165 P CA 1.337 64.314 63.100 -0.205 0.000 0.869 165 P CB 0.208 31.744 31.700 -0.274 0.000 0.781 166 Y N -1.279 119.196 120.300 0.292 0.000 2.462 166 Y HA 0.613 5.163 4.550 -0.001 0.000 0.346 166 Y C 0.950 176.888 175.900 0.062 0.000 0.976 166 Y CA -0.146 58.059 58.100 0.175 0.000 1.044 166 Y CB 1.996 40.504 38.460 0.080 0.000 1.230 166 Y HN 0.228 nan 8.280 nan 0.000 0.455 167 G N 1.835 110.773 108.800 0.231 0.000 2.331 167 G HA2 0.084 4.044 3.960 -0.001 0.000 0.479 167 G HA3 0.084 4.044 3.960 -0.001 0.000 0.479 167 G C -1.838 173.145 174.900 0.137 0.000 1.262 167 G CA -1.095 44.026 45.100 0.034 0.000 1.029 167 G HN 0.625 nan 8.290 nan 0.000 0.487 168 K N -0.869 119.557 120.400 0.044 0.000 2.426 168 K HA 0.688 5.008 4.320 -0.001 0.000 0.251 168 K C -0.804 175.898 176.600 0.170 0.000 0.941 168 K CA -0.991 55.401 56.287 0.175 0.000 0.808 168 K CB 2.148 34.711 32.500 0.105 0.000 1.265 168 K HN 0.668 nan 8.250 nan 0.000 0.432 169 L N 3.349 124.775 121.223 0.337 0.000 2.418 169 L HA 0.203 4.543 4.340 -0.001 0.000 0.274 169 L C -0.755 176.187 176.870 0.120 0.000 1.135 169 L CA 0.660 55.670 54.840 0.283 0.000 0.870 169 L CB 0.214 42.441 42.059 0.280 0.000 1.154 169 L HN 0.456 nan 8.230 nan 0.000 0.462 170 K N 6.314 126.756 120.400 0.069 0.000 2.265 170 K HA 0.536 4.856 4.320 -0.001 0.000 0.267 170 K C -1.022 175.584 176.600 0.010 0.000 0.994 170 K CA -0.332 55.971 56.287 0.027 0.000 0.860 170 K CB 1.485 33.988 32.500 0.004 0.000 1.099 170 K HN 0.568 nan 8.250 nan 0.000 0.448 171 I N 2.534 123.102 120.570 -0.003 0.000 2.533 171 I HA 0.228 4.397 4.170 -0.001 0.000 0.290 171 I C -1.020 175.075 176.117 -0.037 0.000 1.056 171 I CA -0.862 60.422 61.300 -0.028 0.000 1.057 171 I CB 1.573 39.554 38.000 -0.031 0.000 1.240 171 I HN 0.548 nan 8.210 nan 0.000 0.423 172 N N 7.055 125.724 118.700 -0.053 0.000 2.466 172 N HA 0.099 4.838 4.740 -0.001 0.000 0.263 172 N C 0.604 176.070 175.510 -0.073 0.000 1.178 172 N CA 0.262 53.277 53.050 -0.059 0.000 0.983 172 N CB 0.524 38.972 38.487 -0.065 0.000 1.331 172 N HN 0.594 nan 8.380 nan 0.000 0.500 173 K N 1.678 122.043 120.400 -0.059 0.000 2.280 173 K HA -0.109 4.211 4.320 -0.001 0.000 0.202 173 K C 0.904 177.454 176.600 -0.084 0.000 1.047 173 K CA 1.023 57.273 56.287 -0.062 0.000 0.942 173 K CB 0.324 32.801 32.500 -0.038 0.000 0.739 173 K HN 0.574 nan 8.250 nan 0.000 0.457 174 E N 0.737 120.886 120.200 -0.085 0.000 2.274 174 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 174 E C 1.023 177.524 176.600 -0.164 0.000 0.996 174 E CA 0.781 57.120 56.400 -0.101 0.000 0.840 174 E CB 0.180 29.836 29.700 -0.074 0.000 0.772 174 E HN 0.210 nan 8.360 nan 0.000 0.491 175 K N 0.331 120.626 120.400 -0.176 0.000 2.387 175 K HA 0.133 4.453 4.320 -0.001 0.000 0.198 175 K C -0.459 175.932 176.600 -0.347 0.000 1.022 175 K CA -0.055 56.083 56.287 -0.248 0.000 1.128 175 K CB 1.138 33.536 32.500 -0.170 0.000 0.853 175 K HN -0.127 nan 8.250 nan 0.000 0.523 176 V N 1.567 121.305 119.914 -0.293 0.000 2.417 176 V HA 0.148 4.268 4.120 -0.001 0.000 0.291 176 V C 0.388 176.341 176.094 -0.236 0.000 1.024 176 V CA -0.563 61.590 62.300 -0.244 0.000 0.861 176 V CB 1.063 32.815 31.823 -0.118 0.000 0.985 176 V HN 0.100 nan 8.190 nan 0.000 0.436 177 F N 2.864 122.796 119.950 -0.030 0.000 2.146 177 F HA 0.106 4.632 4.527 -0.001 0.000 0.298 177 F C 1.991 177.778 175.800 -0.021 0.000 1.096 177 F CA 1.182 59.167 58.000 -0.024 0.000 1.275 177 F CB -0.547 38.438 39.000 -0.025 0.000 1.008 177 F HN 0.607 nan 8.300 nan 0.000 0.480 178 G N -0.562 108.324 108.800 0.144 0.000 2.667 178 G HA2 0.143 4.102 3.960 -0.001 0.000 0.250 178 G HA3 0.143 4.102 3.960 -0.001 0.000 0.250 178 G C -1.241 173.686 174.900 0.046 0.000 1.212 178 G CA -0.391 44.755 45.100 0.077 0.000 0.874 178 G HN 0.136 nan 8.290 nan 0.000 0.561 179 D N -0.833 119.592 120.400 0.043 0.000 2.277 179 D HA 0.325 4.964 4.640 -0.001 0.000 0.249 179 D C 0.086 176.415 176.300 0.049 0.000 1.134 179 D CA -0.269 53.755 54.000 0.041 0.000 0.863 179 D CB 0.589 41.415 40.800 0.043 0.000 1.143 179 D HN 0.157 nan 8.370 nan 0.000 0.458 180 I N 4.282 124.872 120.570 0.034 0.000 2.354 180 I HA 0.285 4.454 4.170 -0.001 0.000 0.292 180 I C -0.060 176.083 176.117 0.044 0.000 0.989 180 I CA -0.860 60.457 61.300 0.028 0.000 1.188 180 I CB 1.141 39.140 38.000 -0.001 0.000 1.342 180 I HN 0.097 nan 8.210 nan 0.000 0.457 181 K N 6.157 126.591 120.400 0.057 0.000 2.292 181 K HA 0.438 4.757 4.320 -0.001 0.000 0.257 181 K C -0.678 175.917 176.600 -0.009 0.000 0.940 181 K CA -0.652 55.670 56.287 0.058 0.000 0.811 181 K CB 1.775 34.371 32.500 0.161 0.000 1.120 181 K HN 0.502 nan 8.250 nan 0.000 0.428 182 E N 2.863 123.064 120.200 0.002 0.000 2.194 182 E HA 0.264 4.613 4.350 -0.001 0.000 0.284 182 E C -0.119 176.474 176.600 -0.012 0.000 1.035 182 E CA -0.369 56.024 56.400 -0.012 0.000 0.836 182 E CB 0.811 30.512 29.700 0.003 0.000 1.070 182 E HN 0.220 nan 8.360 nan 0.000 0.401 183 I N 1.880 122.429 120.570 -0.036 0.000 2.509 183 I HA 0.210 4.380 4.170 -0.001 0.000 0.293 183 I C -0.094 176.012 176.117 -0.019 0.000 1.020 183 I CA -0.584 60.700 61.300 -0.026 0.000 1.088 183 I CB 1.784 39.742 38.000 -0.070 0.000 1.267 183 I HN 0.340 nan 8.210 nan 0.000 0.430 184 S N 4.945 120.644 115.700 -0.002 0.000 2.478 184 S HA 0.512 4.981 4.470 -0.001 0.000 0.312 184 S C 0.535 175.142 174.600 0.013 0.000 1.094 184 S CA -0.581 57.618 58.200 -0.001 0.000 1.081 184 S CB 0.681 63.879 63.200 -0.004 0.000 1.007 184 S HN 0.439 nan 8.310 nan 0.000 0.475 185 I N 2.944 123.522 120.570 0.014 0.000 3.883 185 I HA 0.529 4.699 4.170 -0.001 0.000 0.326 185 I C -0.375 175.813 176.117 0.119 0.000 1.283 185 I CA -0.196 61.115 61.300 0.019 0.000 1.161 185 I CB -0.333 37.639 38.000 -0.047 0.000 1.012 185 I HN 0.533 nan 8.210 nan 0.000 0.421 186 Y N 1.987 122.251 120.300 -0.059 0.000 2.521 186 Y HA 0.245 4.794 4.550 -0.001 0.000 0.328 186 Y C 0.625 176.502 175.900 -0.037 0.000 1.151 186 Y CA -1.815 56.255 58.100 -0.051 0.000 1.054 186 Y CB 0.944 39.365 38.460 -0.066 0.000 1.338 186 Y HN 0.132 nan 8.280 nan 0.000 0.453 187 N N 2.947 121.240 118.700 -0.680 0.000 2.459 187 N HA -0.085 4.655 4.740 -0.001 0.000 0.181 187 N C 0.042 175.306 175.510 -0.410 0.000 1.046 187 N CA 0.588 53.355 53.050 -0.471 0.000 0.904 187 N CB 0.668 38.904 38.487 -0.417 0.000 0.964 187 N HN 0.521 nan 8.380 nan 0.000 0.444 188 K N 0.464 120.543 120.400 -0.535 0.000 2.221 188 K HA 0.410 4.729 4.320 -0.001 0.000 0.243 188 K C -0.319 176.277 176.600 -0.006 0.000 0.968 188 K CA -0.688 55.489 56.287 -0.184 0.000 0.846 188 K CB 1.933 34.383 32.500 -0.083 0.000 1.141 188 K HN 0.010 nan 8.250 nan 0.000 0.434 189 G N 3.160 111.960 108.800 -0.000 0.000 2.343 189 G HA2 0.304 4.263 3.960 -0.001 0.000 0.254 189 G HA3 0.304 4.263 3.960 -0.001 0.000 0.254 189 G C -0.510 174.380 174.900 -0.018 0.000 1.277 189 G CA -0.310 44.786 45.100 -0.007 0.000 0.909 189 G HN 0.433 nan 8.290 nan 0.000 0.502 190 L N 2.460 123.642 121.223 -0.068 0.000 2.322 190 L HA 0.477 4.817 4.340 -0.001 0.000 0.269 190 L C 0.462 177.140 176.870 -0.320 0.000 1.012 190 L CA -1.306 53.437 54.840 -0.162 0.000 0.815 190 L CB 1.883 43.856 42.059 -0.143 0.000 1.295 190 L HN 0.275 nan 8.230 nan 0.000 0.438 191 M N 0.623 119.902 119.600 -0.534 0.000 2.226 191 M HA 0.140 4.620 4.480 -0.001 0.000 0.324 191 M C 1.167 177.006 176.300 -0.769 0.000 1.112 191 M CA 0.057 54.839 55.300 -0.863 0.000 1.176 191 M CB 0.705 32.264 32.600 -1.736 0.000 1.430 191 M HN 0.845 nan 8.290 nan 0.000 0.462 192 A N 2.153 124.603 122.820 -0.617 0.000 1.908 192 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 192 A C 1.759 179.194 177.584 -0.249 0.000 1.181 192 A CA 2.114 53.939 52.037 -0.353 0.000 0.627 192 A CB -0.984 17.881 19.000 -0.225 0.000 0.818 192 A HN 1.004 nan 8.150 nan 0.000 0.445 193 W N -0.135 121.091 121.300 -0.122 0.000 2.374 193 W HA -0.032 4.628 4.660 -0.001 0.000 0.288 193 W C 1.567 178.007 176.519 -0.131 0.000 1.218 193 W CA 1.514 58.785 57.345 -0.124 0.000 1.245 193 W CB -1.355 28.034 29.460 -0.118 0.000 1.126 193 W HN 0.092 nan 8.180 nan 0.000 0.545 194 T N 1.515 115.855 114.554 -0.356 0.000 2.777 194 T HA -0.181 4.169 4.350 -0.001 0.000 0.266 194 T C 1.979 176.559 174.700 -0.200 0.000 1.040 194 T CA 2.043 64.021 62.100 -0.204 0.000 1.141 194 T CB -0.729 67.954 68.868 -0.310 0.000 0.868 194 T HN 0.068 nan 8.240 nan 0.000 0.444 195 V N 1.122 120.890 119.914 -0.243 0.000 2.295 195 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 195 V C 2.875 178.834 176.094 -0.225 0.000 1.049 195 V CA 1.389 63.561 62.300 -0.214 0.000 1.024 195 V CB -0.921 30.781 31.823 -0.202 0.000 0.648 195 V HN 0.597 nan 8.190 nan 0.000 0.447 196 C N 0.812 119.995 119.300 -0.195 0.000 2.413 196 C HA -0.126 4.334 4.460 -0.001 0.000 0.276 196 C C 2.981 177.779 174.990 -0.320 0.000 1.236 196 C CA 1.017 59.912 59.018 -0.205 0.000 1.735 196 C CB -1.733 25.938 27.740 -0.114 0.000 2.031 196 C HN 0.698 nan 8.230 nan 0.000 0.474 197 G N 0.213 108.824 108.800 -0.314 0.000 2.446 197 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 197 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 197 G C 1.480 175.896 174.900 -0.808 0.000 1.168 197 G CA 0.957 45.681 45.100 -0.626 0.000 0.771 197 G HN 0.549 nan 8.290 nan 0.000 0.551 198 I N 0.463 120.804 120.570 -0.383 0.000 2.179 198 I HA -0.151 4.019 4.170 -0.001 0.000 0.242 198 I C 2.706 178.635 176.117 -0.312 0.000 1.088 198 I CA 0.798 61.947 61.300 -0.253 0.000 1.357 198 I CB -0.208 37.681 38.000 -0.184 0.000 1.051 198 I HN 0.162 nan 8.210 nan 0.000 0.409 199 I N 0.049 120.387 120.570 -0.386 0.000 2.118 199 I HA -0.401 3.769 4.170 -0.001 0.000 0.241 199 I C 2.734 178.555 176.117 -0.494 0.000 1.070 199 I CA 1.524 62.522 61.300 -0.503 0.000 1.327 199 I CB -0.518 37.102 38.000 -0.633 0.000 1.034 199 I HN 0.372 nan 8.210 nan 0.000 0.405 200 C N 0.085 119.083 119.300 -0.504 0.000 2.413 200 C HA -0.210 4.249 4.460 -0.001 0.000 0.276 200 C C 2.774 177.624 174.990 -0.233 0.000 1.248 200 C CA 0.732 59.503 59.018 -0.410 0.000 1.742 200 C CB -1.149 26.334 27.740 -0.427 0.000 2.017 200 C HN 0.478 nan 8.230 nan 0.000 0.481 201 Y N 0.738 121.002 120.300 -0.061 0.000 2.395 201 Y HA -0.046 4.504 4.550 -0.001 0.000 0.293 201 Y C 2.681 178.613 175.900 0.053 0.000 1.123 201 Y CA 0.781 58.931 58.100 0.083 0.000 1.227 201 Y CB -1.477 37.111 38.460 0.214 0.000 1.012 201 Y HN 0.209 nan 8.280 nan 0.000 0.552 202 S N 0.316 116.036 115.700 0.034 0.000 2.400 202 S HA -0.146 4.324 4.470 -0.001 0.000 0.232 202 S C 1.906 176.462 174.600 -0.074 0.000 1.025 202 S CA 1.191 59.382 58.200 -0.015 0.000 0.993 202 S CB -0.512 62.617 63.200 -0.118 0.000 0.808 202 S HN 0.418 nan 8.310 nan 0.000 0.478 203 L N 0.344 121.453 121.223 -0.189 0.000 2.492 203 L HA 0.109 4.449 4.340 -0.001 0.000 0.223 203 L C 1.967 178.718 176.870 -0.198 0.000 1.132 203 L CA 0.491 55.186 54.840 -0.241 0.000 0.850 203 L CB -0.176 41.622 42.059 -0.435 0.000 0.966 203 L HN 0.223 nan 8.230 nan 0.000 0.454 204 S N -1.080 114.422 115.700 -0.329 0.000 2.499 204 S HA 0.249 4.718 4.470 -0.001 0.000 0.225 204 S C 0.243 174.415 174.600 -0.712 0.000 1.050 204 S CA 0.241 58.026 58.200 -0.691 0.000 0.928 204 S CB 0.301 62.685 63.200 -1.361 0.000 0.803 204 S HN 0.099 nan 8.310 nan 0.000 0.506 205 F N 0.000 119.981 119.950 0.051 0.000 2.286 205 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 205 F CA 0.000 58.028 58.000 0.046 0.000 1.383 205 F CB 0.000 39.022 39.000 0.037 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574