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 2a7r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPHIDNDVKL DFKDVLLRPK RSTLKSRSEV DLTRSFSFRN SKQTYSGVPI DATA SEQUENCE IAANMDTVGT FEMAKVLcKF SLFTAVHKHY SLVQWQEFAG QNPDcLEHLA DATA SEQUENCE ASSGTGSSDF EQLEQILEAI PQVKYICLDV ANGYSEHFVE FVKDVRKRFP DATA SEQUENCE QHTIMAGNVV TGEMVEELIL SGADIIKVGI GPGSVCTTRK KTGVGYPQLS DATA SEQUENCE AVMECADAAH GLKGHIISDG GCSCPGDVAK AFGAGADFVM LGGMLAGHSE DATA SEQUENCE SGGELIERDG KKYKLFYGMS SEMAMKKYAG GVAEYRXSEG KTVEVPFKGD DATA SEQUENCE VEHTIRDILG GIRSTCTYVG AAKLKELSRR TTFIRVTQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 P HA 0.523 nan 4.420 nan 0.000 0.270 2 P C -0.936 176.359 177.300 -0.009 0.000 1.227 2 P CA 0.349 63.443 63.100 -0.011 0.000 0.788 2 P CB -0.064 31.628 31.700 -0.013 0.000 0.926 3 H N -0.793 118.272 119.070 -0.009 0.000 2.954 3 H HA 0.613 5.173 4.556 0.007 0.000 0.361 3 H C -0.590 174.731 175.328 -0.011 0.000 1.122 3 H CA -0.933 55.110 56.048 -0.008 0.000 1.217 3 H CB 0.947 30.707 29.762 -0.004 0.000 1.776 3 H HN 0.543 nan 8.280 nan 0.000 0.533 4 I N 2.353 122.916 120.570 -0.013 0.000 2.353 4 I HA 0.168 4.343 4.170 0.007 0.000 0.293 4 I C -0.172 175.936 176.117 -0.015 0.000 0.992 4 I CA -0.607 60.682 61.300 -0.018 0.000 1.268 4 I CB 1.677 39.664 38.000 -0.022 0.000 1.387 4 I HN 0.698 nan 8.210 nan 0.000 0.478 5 D N 5.454 125.843 120.400 -0.018 0.000 2.343 5 D HA 0.047 4.692 4.640 0.007 0.000 0.255 5 D C 0.814 177.101 176.300 -0.022 0.000 1.187 5 D CA 0.263 54.255 54.000 -0.013 0.000 0.875 5 D CB 0.755 41.549 40.800 -0.010 0.000 1.136 5 D HN 0.536 nan 8.370 nan 0.000 0.469 6 N N 2.622 121.314 118.700 -0.014 0.000 2.043 6 N HA -0.202 4.542 4.740 0.007 0.000 0.193 6 N C 0.238 175.736 175.510 -0.021 0.000 1.037 6 N CA 0.609 53.650 53.050 -0.015 0.000 0.851 6 N CB -0.046 38.436 38.487 -0.008 0.000 1.027 6 N HN 0.503 nan 8.380 nan 0.000 0.422 7 D N 1.177 121.567 120.400 -0.017 0.000 2.434 7 D HA 0.030 4.674 4.640 0.007 0.000 0.252 7 D C -0.862 175.410 176.300 -0.046 0.000 1.185 7 D CA -0.011 53.976 54.000 -0.021 0.000 0.886 7 D CB 0.697 41.494 40.800 -0.006 0.000 1.148 7 D HN -0.199 nan 8.370 nan 0.000 0.483 8 V N 4.960 124.842 119.914 -0.053 0.000 2.455 8 V HA 0.098 4.223 4.120 0.007 0.000 0.273 8 V C 0.493 176.524 176.094 -0.104 0.000 1.045 8 V CA -0.346 61.905 62.300 -0.081 0.000 0.976 8 V CB 0.923 32.705 31.823 -0.068 0.000 0.993 8 V HN 0.475 nan 8.190 nan 0.000 0.475 9 K N 5.167 125.468 120.400 -0.166 0.000 2.322 9 K HA 0.534 4.859 4.320 0.007 0.000 0.283 9 K C -0.634 175.852 176.600 -0.189 0.000 1.042 9 K CA -0.185 55.972 56.287 -0.216 0.000 0.958 9 K CB 0.664 32.903 32.500 -0.436 0.000 0.984 9 K HN 0.498 nan 8.250 nan 0.000 0.473 10 L N -0.199 120.929 121.223 -0.158 0.000 2.319 10 L HA 0.638 4.983 4.340 0.007 0.000 0.267 10 L C 0.134 176.887 176.870 -0.195 0.000 1.011 10 L CA -0.666 54.081 54.840 -0.154 0.000 0.818 10 L CB 1.093 43.081 42.059 -0.119 0.000 1.316 10 L HN 0.350 nan 8.230 nan 0.000 0.432 11 D N -0.130 120.150 120.400 -0.200 0.000 2.487 11 D HA 0.373 5.018 4.640 0.007 0.000 0.262 11 D C 1.032 177.221 176.300 -0.185 0.000 1.130 11 D CA -0.358 53.471 54.000 -0.286 0.000 1.038 11 D CB 1.253 41.903 40.800 -0.250 0.000 1.142 11 D HN 0.545 nan 8.370 nan 0.000 0.575 12 F N 0.730 120.606 119.950 -0.123 0.000 2.154 12 F HA -0.247 4.284 4.527 0.007 0.000 0.301 12 F C 2.727 178.461 175.800 -0.110 0.000 1.087 12 F CA 1.349 59.270 58.000 -0.133 0.000 1.274 12 F CB -0.208 38.742 39.000 -0.083 0.000 1.009 12 F HN 0.307 nan 8.300 nan 0.000 0.485 13 K N 0.137 120.589 120.400 0.087 0.000 2.097 13 K HA -0.184 4.140 4.320 0.007 0.000 0.206 13 K C 1.262 177.859 176.600 -0.004 0.000 1.049 13 K CA 1.933 58.239 56.287 0.031 0.000 0.933 13 K CB -1.136 31.367 32.500 0.004 0.000 0.717 13 K HN 0.281 nan 8.250 nan 0.000 0.442 14 D N -0.324 120.055 120.400 -0.035 0.000 2.352 14 D HA 0.109 4.754 4.640 0.007 0.000 0.232 14 D C -0.189 176.084 176.300 -0.046 0.000 1.055 14 D CA 0.410 54.383 54.000 -0.046 0.000 0.891 14 D CB 0.332 41.091 40.800 -0.069 0.000 0.897 14 D HN 0.227 nan 8.370 nan 0.000 0.529 15 V N 0.268 120.155 119.914 -0.044 0.000 3.188 15 V HA 0.482 4.606 4.120 0.007 0.000 0.305 15 V C -1.351 174.766 176.094 0.039 0.000 1.232 15 V CA -0.778 61.498 62.300 -0.041 0.000 1.043 15 V CB 3.207 34.883 31.823 -0.245 0.000 1.068 15 V HN -0.119 nan 8.190 nan 0.000 0.439 16 L N 2.738 124.044 121.223 0.138 0.000 2.341 16 L HA 0.613 4.957 4.340 0.007 0.000 0.254 16 L C -1.523 175.513 176.870 0.277 0.000 1.040 16 L CA -0.887 54.048 54.840 0.159 0.000 0.837 16 L CB 2.382 44.481 42.059 0.066 0.000 1.425 16 L HN 0.445 nan 8.230 nan 0.000 0.414 17 L N 1.560 122.873 121.223 0.150 0.000 2.272 17 L HA 0.445 4.789 4.340 0.007 0.000 0.289 17 L C 0.074 176.929 176.870 -0.025 0.000 1.032 17 L CA -0.130 54.738 54.840 0.047 0.000 0.810 17 L CB 1.318 43.373 42.059 -0.007 0.000 1.205 17 L HN 0.427 nan 8.230 nan 0.000 0.422 18 R N 5.133 125.615 120.500 -0.030 0.000 2.347 18 R HA 0.311 4.655 4.340 0.007 0.000 0.304 18 R C -2.370 173.909 176.300 -0.034 0.000 1.072 18 R CA -1.103 54.980 56.100 -0.030 0.000 0.980 18 R CB 0.551 30.843 30.300 -0.012 0.000 0.986 18 R HN 0.272 nan 8.270 nan 0.000 0.448 19 P HA 0.066 nan 4.420 nan 0.000 0.269 19 P C -1.222 176.102 177.300 0.040 0.000 1.215 19 P CA 0.031 63.148 63.100 0.029 0.000 0.780 19 P CB 0.657 32.389 31.700 0.054 0.000 0.898 20 K N 1.286 121.722 120.400 0.061 0.000 2.502 20 K HA 0.363 4.688 4.320 0.007 0.000 0.257 20 K C -0.379 176.244 176.600 0.038 0.000 0.938 20 K CA -1.033 55.276 56.287 0.035 0.000 0.819 20 K CB 2.121 34.630 32.500 0.015 0.000 1.333 20 K HN 0.275 nan 8.250 nan 0.000 0.434 21 R N 1.565 122.079 120.500 0.024 0.000 2.638 21 R HA 0.052 4.396 4.340 0.007 0.000 0.268 21 R C -0.192 176.114 176.300 0.010 0.000 1.006 21 R CA 0.929 57.039 56.100 0.016 0.000 1.088 21 R CB 0.343 30.649 30.300 0.010 0.000 0.950 21 R HN 0.974 nan 8.270 nan 0.000 0.419 22 S N -0.411 115.290 115.700 0.003 0.000 2.703 22 S HA 0.287 4.761 4.470 0.007 0.000 0.273 22 S C -0.056 174.538 174.600 -0.011 0.000 1.178 22 S CA -0.258 57.939 58.200 -0.005 0.000 0.838 22 S CB 1.704 64.901 63.200 -0.006 0.000 1.178 22 S HN 0.553 nan 8.310 nan 0.000 0.494 23 T N -1.096 113.448 114.554 -0.016 0.000 3.231 23 T HA 0.387 4.742 4.350 0.007 0.000 0.292 23 T C 0.233 174.918 174.700 -0.024 0.000 1.001 23 T CA -0.403 61.686 62.100 -0.018 0.000 0.920 23 T CB -0.519 68.340 68.868 -0.016 0.000 1.140 23 T HN 0.549 nan 8.240 nan 0.000 0.525 24 L N 1.595 122.801 121.223 -0.028 0.000 2.490 24 L HA 0.363 4.708 4.340 0.007 0.000 0.274 24 L C 1.979 178.826 176.870 -0.039 0.000 1.201 24 L CA -0.037 54.782 54.840 -0.035 0.000 0.869 24 L CB 0.142 42.177 42.059 -0.040 0.000 1.123 24 L HN 0.401 nan 8.230 nan 0.000 0.484 25 K N 3.368 123.746 120.400 -0.036 0.000 1.987 25 K HA 0.193 4.517 4.320 0.007 0.000 0.222 25 K C 0.886 177.459 176.600 -0.045 0.000 1.029 25 K CA 1.591 57.856 56.287 -0.036 0.000 1.011 25 K CB -0.863 31.619 32.500 -0.030 0.000 0.769 25 K HN 0.881 nan 8.250 nan 0.000 0.444 26 S N -2.151 113.523 115.700 -0.043 0.000 2.709 26 S HA 0.575 5.049 4.470 0.007 0.000 0.302 26 S C 1.367 175.937 174.600 -0.050 0.000 1.127 26 S CA 0.501 58.671 58.200 -0.050 0.000 0.905 26 S CB 1.075 64.251 63.200 -0.039 0.000 1.151 26 S HN 1.077 nan 8.310 nan 0.000 0.510 27 R N 0.525 120.992 120.500 -0.055 0.000 2.303 27 R HA -0.013 4.331 4.340 0.007 0.000 0.225 27 R C 2.189 178.472 176.300 -0.028 0.000 1.114 27 R CA 2.477 58.550 56.100 -0.046 0.000 1.007 27 R CB -1.803 28.471 30.300 -0.042 0.000 0.861 27 R HN 1.214 nan 8.270 nan 0.000 0.471 28 S N -1.159 114.526 115.700 -0.025 0.000 2.436 28 S HA 0.058 4.533 4.470 0.007 0.000 0.228 28 S C 2.020 176.607 174.600 -0.021 0.000 1.014 28 S CA 0.909 59.098 58.200 -0.018 0.000 0.950 28 S CB 0.068 63.259 63.200 -0.016 0.000 0.784 28 S HN 0.763 nan 8.310 nan 0.000 0.504 29 E N 0.896 121.080 120.200 -0.027 0.000 2.505 29 E HA 0.373 4.727 4.350 0.007 0.000 0.197 29 E C 0.340 176.921 176.600 -0.032 0.000 1.111 29 E CA 0.416 56.798 56.400 -0.029 0.000 0.887 29 E CB -0.788 28.894 29.700 -0.031 0.000 0.913 29 E HN 0.521 nan 8.360 nan 0.000 0.517 30 V N 1.513 121.408 119.914 -0.031 0.000 2.394 30 V HA 0.341 4.465 4.120 0.007 0.000 0.282 30 V C -0.595 175.476 176.094 -0.040 0.000 1.031 30 V CA -0.998 61.280 62.300 -0.037 0.000 0.881 30 V CB 1.726 33.529 31.823 -0.034 0.000 0.982 30 V HN 0.380 nan 8.190 nan 0.000 0.451 31 D N 4.218 124.586 120.400 -0.053 0.000 2.412 31 D HA 0.322 4.966 4.640 0.007 0.000 0.224 31 D C 0.488 176.737 176.300 -0.085 0.000 1.093 31 D CA -0.197 53.767 54.000 -0.060 0.000 0.850 31 D CB 1.340 42.101 40.800 -0.066 0.000 1.046 31 D HN 0.449 nan 8.370 nan 0.000 0.507 32 L N 3.047 124.225 121.223 -0.074 0.000 2.645 32 L HA 0.126 4.471 4.340 0.007 0.000 0.234 32 L C 0.895 177.696 176.870 -0.114 0.000 1.165 32 L CA 0.035 54.810 54.840 -0.109 0.000 0.944 32 L CB -0.450 41.569 42.059 -0.067 0.000 1.149 32 L HN 0.382 nan 8.230 nan 0.000 0.446 33 T N -2.040 112.452 114.554 -0.104 0.000 2.929 33 T HA 0.627 4.981 4.350 0.007 0.000 0.284 33 T C 0.012 174.602 174.700 -0.184 0.000 1.014 33 T CA -0.789 61.248 62.100 -0.105 0.000 1.051 33 T CB 2.266 71.085 68.868 -0.082 0.000 1.028 33 T HN 0.103 nan 8.240 nan 0.000 0.485 34 R N 0.350 120.713 120.500 -0.228 0.000 2.725 34 R HA 0.662 5.006 4.340 0.007 0.000 0.277 34 R C -0.737 175.261 176.300 -0.504 0.000 0.987 34 R CA -0.733 55.098 56.100 -0.449 0.000 0.901 34 R CB 2.107 31.958 30.300 -0.748 0.000 1.207 34 R HN 0.921 nan 8.270 nan 0.000 0.463 35 S N 2.762 118.136 115.700 -0.544 0.000 2.433 35 S HA 0.704 5.178 4.470 0.007 0.000 0.310 35 S C -0.585 173.732 174.600 -0.472 0.000 1.097 35 S CA -0.394 57.587 58.200 -0.365 0.000 1.103 35 S CB 0.373 63.450 63.200 -0.205 0.000 0.992 35 S HN 0.390 nan 8.310 nan 0.000 0.469 36 F N 1.775 121.697 119.950 -0.046 0.000 2.563 36 F HA 0.560 5.091 4.527 0.007 0.000 0.316 36 F C 0.445 176.022 175.800 -0.372 0.000 1.076 36 F CA -0.771 57.081 58.000 -0.247 0.000 0.921 36 F CB 2.613 41.322 39.000 -0.486 0.000 1.209 36 F HN 0.473 nan 8.300 nan 0.000 0.462 37 S N 1.914 117.606 115.700 -0.014 0.000 2.667 37 S HA 0.525 4.999 4.470 0.007 0.000 0.304 37 S C -0.903 173.735 174.600 0.063 0.000 1.135 37 S CA -0.701 57.465 58.200 -0.057 0.000 1.125 37 S CB -0.253 62.971 63.200 0.040 0.000 0.996 37 S HN 0.434 nan 8.310 nan 0.000 0.474 38 F N 2.534 122.690 119.950 0.344 0.000 2.578 38 F HA 0.247 4.779 4.527 0.007 0.000 0.376 38 F C 2.160 178.050 175.800 0.149 0.000 1.085 38 F CA -0.657 57.517 58.000 0.289 0.000 1.260 38 F CB 0.584 39.735 39.000 0.252 0.000 1.095 38 F HN 0.621 nan 8.300 nan 0.000 0.573 39 R N 2.076 122.737 120.500 0.268 0.000 2.083 39 R HA -0.202 4.142 4.340 0.007 0.000 0.237 39 R C 1.420 177.790 176.300 0.116 0.000 1.137 39 R CA 2.123 58.298 56.100 0.125 0.000 0.951 39 R CB -0.052 30.274 30.300 0.044 0.000 0.851 39 R HN 0.662 nan 8.270 nan 0.000 0.434 40 N N -0.393 118.382 118.700 0.125 0.000 2.428 40 N HA -0.075 4.670 4.740 0.007 0.000 0.181 40 N C 1.719 177.288 175.510 0.099 0.000 1.028 40 N CA 1.431 54.531 53.050 0.084 0.000 0.877 40 N CB -0.174 38.340 38.487 0.046 0.000 1.064 40 N HN 0.264 nan 8.380 nan 0.000 0.434 41 S N 0.935 116.713 115.700 0.130 0.000 2.555 41 S HA 0.038 4.513 4.470 0.007 0.000 0.230 41 S C 0.686 175.369 174.600 0.139 0.000 0.978 41 S CA 0.385 58.657 58.200 0.120 0.000 0.934 41 S CB -0.054 63.207 63.200 0.102 0.000 0.766 41 S HN 0.059 nan 8.310 nan 0.000 0.533 42 K N -0.343 120.160 120.400 0.171 0.000 3.274 42 K HA -0.143 4.181 4.320 0.007 0.000 0.305 42 K C -0.225 176.466 176.600 0.152 0.000 1.225 42 K CA 1.181 57.554 56.287 0.142 0.000 0.904 42 K CB -1.760 30.793 32.500 0.089 0.000 1.227 42 K HN 0.597 nan 8.250 nan 0.000 0.453 43 Q N 0.142 120.082 119.800 0.232 0.000 2.316 43 Q HA 0.330 4.674 4.340 0.007 0.000 0.215 43 Q C 0.439 176.564 176.000 0.209 0.000 1.020 43 Q CA 0.176 56.115 55.803 0.228 0.000 0.970 43 Q CB 0.685 29.570 28.738 0.244 0.000 1.187 43 Q HN 0.053 nan 8.270 nan 0.000 0.546 44 T N 0.562 115.225 114.554 0.182 0.000 2.885 44 T HA 0.514 4.868 4.350 0.007 0.000 0.285 44 T C -1.299 173.587 174.700 0.309 0.000 1.019 44 T CA -0.446 61.718 62.100 0.106 0.000 1.010 44 T CB 0.844 69.754 68.868 0.071 0.000 1.022 44 T HN 0.438 nan 8.240 nan 0.000 0.466 45 Y N 0.800 121.174 120.300 0.124 0.000 2.545 45 Y HA 0.696 5.250 4.550 0.007 0.000 0.348 45 Y C -0.676 175.360 175.900 0.227 0.000 1.002 45 Y CA -0.667 57.677 58.100 0.407 0.000 1.039 45 Y CB 2.093 40.977 38.460 0.707 0.000 1.271 45 Y HN 0.615 nan 8.280 nan 0.000 0.467 46 S N 2.855 118.080 115.700 -0.791 0.000 2.605 46 S HA 0.733 5.207 4.470 0.007 0.000 0.279 46 S C -0.869 173.339 174.600 -0.653 0.000 1.166 46 S CA 0.259 58.099 58.200 -0.599 0.000 0.975 46 S CB 0.536 63.618 63.200 -0.196 0.000 1.111 46 S HN 1.702 nan 8.310 nan 0.000 0.465 47 G N 1.679 110.183 108.800 -0.492 0.000 2.341 47 G HA2 0.302 4.266 3.960 0.007 0.000 0.293 47 G HA3 0.302 4.266 3.960 0.007 0.000 0.293 47 G C -1.619 173.322 174.900 0.068 0.000 1.298 47 G CA -0.203 44.806 45.100 -0.153 0.000 0.868 47 G HN 1.089 nan 8.290 nan 0.000 0.540 48 V N 2.109 122.107 119.914 0.140 0.000 2.470 48 V HA 0.363 4.487 4.120 0.007 0.000 0.276 48 V C -1.224 175.061 176.094 0.318 0.000 1.040 48 V CA -0.649 61.748 62.300 0.162 0.000 1.008 48 V CB 1.401 33.310 31.823 0.144 0.000 0.990 48 V HN 0.595 nan 8.190 nan 0.000 0.477 49 P HA 0.202 nan 4.420 nan 0.000 0.249 49 P C -0.289 177.325 177.300 0.522 0.000 1.686 49 P CA 0.337 63.651 63.100 0.356 0.000 0.873 49 P CB -0.121 31.493 31.700 -0.143 0.000 1.828 50 I N 1.262 122.087 120.570 0.426 0.000 2.362 50 I HA 0.379 4.553 4.170 0.007 0.000 0.289 50 I C 0.499 176.772 176.117 0.260 0.000 0.994 50 I CA -1.090 60.401 61.300 0.319 0.000 1.158 50 I CB 1.864 40.015 38.000 0.252 0.000 1.315 50 I HN -0.146 nan 8.210 nan 0.000 0.451 51 I N 5.267 125.943 120.570 0.177 0.000 2.441 51 I HA 0.497 4.671 4.170 0.007 0.000 0.295 51 I C 0.424 176.602 176.117 0.102 0.000 0.994 51 I CA -0.712 60.678 61.300 0.150 0.000 1.144 51 I CB 1.907 39.914 38.000 0.011 0.000 1.314 51 I HN 0.564 nan 8.210 nan 0.000 0.445 52 A N 4.864 127.754 122.820 0.116 0.000 2.409 52 A HA 0.667 4.991 4.320 0.007 0.000 0.267 52 A C 0.515 178.137 177.584 0.064 0.000 1.127 52 A CA -0.387 51.692 52.037 0.070 0.000 0.795 52 A CB 0.236 19.271 19.000 0.059 0.000 1.061 52 A HN 0.865 nan 8.150 nan 0.000 0.502 53 A N 3.162 126.011 122.820 0.049 0.000 2.520 53 A HA 0.276 4.601 4.320 0.007 0.000 0.235 53 A C 0.962 178.567 177.584 0.035 0.000 1.065 53 A CA 0.024 52.082 52.037 0.036 0.000 0.764 53 A CB -0.009 19.016 19.000 0.041 0.000 1.002 53 A HN 1.060 nan 8.150 nan 0.000 0.502 54 N N 2.639 121.357 118.700 0.031 0.000 2.906 54 N HA 0.052 4.797 4.740 0.007 0.000 0.282 54 N C -0.485 175.048 175.510 0.038 0.000 1.293 54 N CA 0.265 53.348 53.050 0.055 0.000 1.059 54 N CB -0.307 38.235 38.487 0.093 0.000 1.388 54 N HN 0.615 nan 8.380 nan 0.000 0.533 55 M N -0.157 119.431 119.600 -0.020 0.000 2.367 55 M HA 0.173 4.658 4.480 0.007 0.000 0.339 55 M C 0.502 176.679 176.300 -0.205 0.000 1.177 55 M CA -0.607 54.608 55.300 -0.142 0.000 1.068 55 M CB 1.284 33.761 32.600 -0.205 0.000 1.602 55 M HN -0.057 nan 8.290 nan 0.000 0.457 56 D N 0.396 120.533 120.400 -0.438 0.000 2.149 56 D HA -0.191 4.453 4.640 0.007 0.000 0.194 56 D C 1.610 177.642 176.300 -0.447 0.000 1.001 56 D CA 2.212 55.806 54.000 -0.675 0.000 0.849 56 D CB -0.105 40.220 40.800 -0.792 0.000 0.939 56 D HN 0.772 nan 8.370 nan 0.000 0.449 57 T N -2.487 111.828 114.554 -0.398 0.000 3.081 57 T HA 0.101 4.456 4.350 0.007 0.000 0.255 57 T C 1.662 176.377 174.700 0.024 0.000 1.113 57 T CA 0.153 62.167 62.100 -0.143 0.000 1.082 57 T CB 0.261 69.072 68.868 -0.096 0.000 0.939 57 T HN 0.032 nan 8.240 nan 0.000 0.506 58 V N 0.506 120.431 119.914 0.018 0.000 2.996 58 V HA 0.397 4.521 4.120 0.007 0.000 0.235 58 V C 2.096 178.216 176.094 0.043 0.000 1.205 58 V CA 0.496 62.839 62.300 0.071 0.000 1.225 58 V CB -0.579 31.309 31.823 0.109 0.000 0.995 58 V HN 0.506 nan 8.190 nan 0.000 0.484 59 G N 3.000 111.819 108.800 0.033 0.000 3.284 59 G HA2 0.295 4.260 3.960 0.007 0.000 0.251 59 G HA3 0.295 4.260 3.960 0.007 0.000 0.251 59 G C 0.458 175.301 174.900 -0.095 0.000 0.913 59 G CA 0.622 45.712 45.100 -0.016 0.000 1.947 59 G HN 0.514 nan 8.290 nan 0.000 0.635 60 T N -2.746 111.788 114.554 -0.034 0.000 2.928 60 T HA 0.445 4.799 4.350 0.007 0.000 0.284 60 T C 1.075 175.674 174.700 -0.168 0.000 1.008 60 T CA -0.802 61.299 62.100 0.001 0.000 1.057 60 T CB 1.261 70.211 68.868 0.137 0.000 1.018 60 T HN 0.096 nan 8.240 nan 0.000 0.493 61 F N 0.537 120.361 119.950 -0.210 0.000 2.171 61 F HA -0.006 4.525 4.527 0.007 0.000 0.300 61 F C 2.472 178.145 175.800 -0.211 0.000 1.090 61 F CA 0.882 58.489 58.000 -0.655 0.000 1.293 61 F CB -0.276 38.120 39.000 -1.006 0.000 1.013 61 F HN 0.588 nan 8.300 nan 0.000 0.486 62 E N -0.072 120.215 120.200 0.145 0.000 2.118 62 E HA -0.275 4.079 4.350 0.007 0.000 0.195 62 E C 1.914 178.597 176.600 0.138 0.000 0.992 62 E CA 1.531 58.030 56.400 0.166 0.000 0.804 62 E CB -0.380 29.419 29.700 0.165 0.000 0.741 62 E HN 0.340 nan 8.360 nan 0.000 0.458 63 M N 0.373 120.028 119.600 0.093 0.000 2.123 63 M HA 0.023 4.507 4.480 0.007 0.000 0.263 63 M C 2.073 178.422 176.300 0.082 0.000 1.069 63 M CA 1.836 57.178 55.300 0.071 0.000 1.133 63 M CB -0.407 32.216 32.600 0.038 0.000 1.356 63 M HN 0.080 nan 8.290 nan 0.000 0.415 64 A N 0.413 123.263 122.820 0.049 0.000 1.948 64 A HA -0.179 4.145 4.320 0.007 0.000 0.220 64 A C 2.367 180.081 177.584 0.217 0.000 1.177 64 A CA 3.004 55.094 52.037 0.089 0.000 0.636 64 A CB -1.541 17.439 19.000 -0.033 0.000 0.815 64 A HN 0.613 nan 8.150 nan 0.000 0.449 65 K N -0.694 119.873 120.400 0.277 0.000 2.063 65 K HA -0.043 4.282 4.320 0.007 0.000 0.208 65 K C 2.050 178.766 176.600 0.194 0.000 1.048 65 K CA 1.957 58.409 56.287 0.275 0.000 0.928 65 K CB -1.499 31.156 32.500 0.258 0.000 0.713 65 K HN 0.405 nan 8.250 nan 0.000 0.442 66 V N 1.232 121.257 119.914 0.186 0.000 2.283 66 V HA -0.140 3.984 4.120 0.007 0.000 0.243 66 V C 2.561 178.832 176.094 0.296 0.000 1.039 66 V CA 1.512 63.942 62.300 0.217 0.000 1.016 66 V CB -0.497 31.439 31.823 0.188 0.000 0.650 66 V HN 0.499 nan 8.190 nan 0.000 0.449 67 L N -0.118 121.239 121.223 0.223 0.000 2.127 67 L HA -0.274 4.070 4.340 0.007 0.000 0.211 67 L C 2.720 179.761 176.870 0.285 0.000 1.089 67 L CA 1.740 56.722 54.840 0.237 0.000 0.757 67 L CB -0.878 41.271 42.059 0.150 0.000 0.899 67 L HN 0.545 nan 8.230 nan 0.000 0.434 68 c N 1.127 119.865 118.600 0.231 0.000 2.425 68 c HA -0.192 4.382 4.570 0.007 0.000 0.277 68 c C 3.244 177.425 174.090 0.153 0.000 1.280 68 c CA 1.680 58.127 56.329 0.197 0.000 1.744 68 c CB -0.796 41.813 42.510 0.166 0.000 1.989 68 c HN 0.533 nan 8.230 nan 0.000 0.491 69 K N -1.105 119.366 120.400 0.120 0.000 2.360 69 K HA -0.058 4.266 4.320 0.007 0.000 0.201 69 K C 1.287 177.747 176.600 -0.233 0.000 1.046 69 K CA 1.911 58.145 56.287 -0.088 0.000 0.945 69 K CB -0.948 31.438 32.500 -0.190 0.000 0.750 69 K HN 0.760 nan 8.250 nan 0.000 0.464 70 F N -0.605 119.384 119.950 0.065 0.000 2.682 70 F HA 0.249 4.780 4.527 0.007 0.000 0.308 70 F C 0.966 176.818 175.800 0.086 0.000 1.093 70 F CA 0.204 58.241 58.000 0.062 0.000 1.244 70 F CB 0.675 39.708 39.000 0.054 0.000 1.052 70 F HN 0.066 nan 8.300 nan 0.000 0.573 71 S N 0.534 116.397 115.700 0.271 0.000 3.244 71 S HA -0.136 4.339 4.470 0.007 0.000 0.279 71 S C 0.008 174.758 174.600 0.251 0.000 1.293 71 S CA -0.054 58.305 58.200 0.265 0.000 0.990 71 S CB -1.954 61.365 63.200 0.198 0.000 1.202 71 S HN 0.175 nan 8.310 nan 0.000 0.666 72 L N 0.937 122.318 121.223 0.265 0.000 2.357 72 L HA 0.600 4.945 4.340 0.007 0.000 0.273 72 L C 0.633 177.659 176.870 0.259 0.000 1.080 72 L CA -0.413 54.578 54.840 0.251 0.000 0.803 72 L CB 0.527 42.708 42.059 0.203 0.000 1.174 72 L HN 0.232 nan 8.230 nan 0.000 0.443 73 F N 0.831 120.860 119.950 0.131 0.000 2.382 73 F HA 0.294 4.826 4.527 0.008 0.000 0.331 73 F C 0.272 176.115 175.800 0.073 0.000 1.121 73 F CA 0.255 58.314 58.000 0.098 0.000 1.183 73 F CB 1.403 40.408 39.000 0.009 0.000 1.207 73 F HN 0.339 nan 8.300 nan 0.000 0.555 74 T N 3.551 118.201 114.554 0.160 0.000 2.928 74 T HA 0.583 4.938 4.350 0.007 0.000 0.296 74 T C -1.061 173.768 174.700 0.216 0.000 1.000 74 T CA -0.583 61.615 62.100 0.163 0.000 0.989 74 T CB 1.403 70.292 68.868 0.035 0.000 1.005 74 T HN 0.695 nan 8.240 nan 0.000 0.442 75 A N 3.346 126.287 122.820 0.201 0.000 2.341 75 A HA 0.634 4.959 4.320 0.007 0.000 0.326 75 A C 0.284 177.923 177.584 0.092 0.000 1.402 75 A CA -0.547 51.603 52.037 0.189 0.000 0.957 75 A CB -0.079 19.000 19.000 0.133 0.000 1.151 75 A HN 0.741 nan 8.150 nan 0.000 0.533 76 V N 4.488 124.446 119.914 0.073 0.000 2.599 76 V HA 0.056 4.180 4.120 0.007 0.000 0.300 76 V C 0.960 177.026 176.094 -0.046 0.000 1.034 76 V CA -0.064 62.157 62.300 -0.132 0.000 1.115 76 V CB -0.526 31.130 31.823 -0.278 0.000 0.934 76 V HN 1.047 nan 8.190 nan 0.000 0.485 77 H N 3.005 122.032 119.070 -0.072 0.000 2.852 77 H HA 0.370 4.929 4.556 0.007 0.000 0.362 77 H C 0.661 176.034 175.328 0.074 0.000 1.122 77 H CA -0.001 56.016 56.048 -0.051 0.000 1.419 77 H CB 0.370 29.991 29.762 -0.235 0.000 1.401 77 H HN 0.624 nan 8.280 nan 0.000 0.609 78 K N 1.448 122.077 120.400 0.383 0.000 3.225 78 K HA 0.035 4.359 4.320 0.007 0.000 0.282 78 K C -0.074 176.826 176.600 0.501 0.000 1.060 78 K CA 0.591 57.101 56.287 0.372 0.000 1.186 78 K CB -1.344 31.282 32.500 0.209 0.000 1.214 78 K HN 0.891 nan 8.250 nan 0.000 0.428 79 H N -1.997 117.267 119.070 0.323 0.000 2.824 79 H HA 0.239 4.799 4.556 0.007 0.000 0.238 79 H C -0.382 175.093 175.328 0.246 0.000 0.931 79 H CA -0.659 55.506 56.048 0.194 0.000 1.090 79 H CB 0.005 29.767 29.762 0.000 0.000 1.433 79 H HN 0.542 nan 8.280 nan 0.000 0.437 80 Y N 2.013 122.543 120.300 0.383 0.000 2.895 80 Y HA 0.146 4.699 4.550 0.006 0.000 0.334 80 Y C 1.398 177.521 175.900 0.372 0.000 1.261 80 Y CA 0.194 58.452 58.100 0.264 0.000 1.560 80 Y CB 0.157 38.587 38.460 -0.049 0.000 1.253 80 Y HN 0.272 nan 8.280 nan 0.000 0.582 81 S N 3.453 119.443 115.700 0.482 0.000 2.592 81 S HA 0.121 4.595 4.470 0.007 0.000 0.271 81 S C 1.184 176.043 174.600 0.431 0.000 1.326 81 S CA -0.691 57.724 58.200 0.357 0.000 1.024 81 S CB 0.472 63.816 63.200 0.240 0.000 0.921 81 S HN 0.918 nan 8.310 nan 0.000 0.527 82 L N 2.904 124.313 121.223 0.311 0.000 2.197 82 L HA -0.162 4.182 4.340 0.007 0.000 0.215 82 L C 1.944 178.975 176.870 0.268 0.000 1.095 82 L CA 1.313 56.314 54.840 0.267 0.000 0.764 82 L CB -0.269 41.863 42.059 0.122 0.000 0.897 82 L HN 0.685 nan 8.230 nan 0.000 0.436 83 V N -0.603 119.440 119.914 0.215 0.000 2.270 83 V HA -0.324 3.800 4.120 0.007 0.000 0.245 83 V C 2.382 178.561 176.094 0.142 0.000 1.043 83 V CA 2.031 64.422 62.300 0.153 0.000 1.014 83 V CB -0.595 31.300 31.823 0.121 0.000 0.645 83 V HN 0.485 nan 8.190 nan 0.000 0.447 84 Q N -1.081 118.818 119.800 0.166 0.000 2.135 84 Q HA -0.224 4.120 4.340 0.007 0.000 0.204 84 Q C 1.922 177.824 176.000 -0.163 0.000 0.981 84 Q CA 2.259 58.075 55.803 0.022 0.000 0.856 84 Q CB -0.410 28.378 28.738 0.083 0.000 0.902 84 Q HN 0.735 nan 8.270 nan 0.000 0.425 85 W N 1.254 122.536 121.300 -0.029 0.000 2.333 85 W HA -0.210 4.454 4.660 0.007 0.000 0.316 85 W C 2.365 178.818 176.519 -0.110 0.000 1.215 85 W CA 1.455 58.749 57.345 -0.085 0.000 1.278 85 W CB -0.336 29.198 29.460 0.125 0.000 1.154 85 W HN 0.203 nan 8.180 nan 0.000 0.486 86 Q N -0.364 119.571 119.800 0.225 0.000 2.062 86 Q HA -0.284 4.060 4.340 0.007 0.000 0.209 86 Q C 2.386 178.391 176.000 0.008 0.000 0.996 86 Q CA 2.504 58.371 55.803 0.108 0.000 0.859 86 Q CB -0.993 27.804 28.738 0.098 0.000 0.920 86 Q HN 0.553 nan 8.270 nan 0.000 0.415 87 E N 1.260 121.442 120.200 -0.030 0.000 2.012 87 E HA -0.240 4.114 4.350 0.007 0.000 0.197 87 E C 1.527 178.030 176.600 -0.161 0.000 1.007 87 E CA 1.570 57.922 56.400 -0.081 0.000 0.816 87 E CB -1.319 28.337 29.700 -0.073 0.000 0.762 87 E HN 0.400 nan 8.360 nan 0.000 0.451 88 F N 1.626 121.299 119.950 -0.461 0.000 2.063 88 F HA -0.109 4.422 4.527 0.006 0.000 0.298 88 F C 2.749 178.348 175.800 -0.335 0.000 1.109 88 F CA 2.452 60.095 58.000 -0.594 0.000 1.212 88 F CB -0.747 37.402 39.000 -1.418 0.000 0.973 88 F HN 0.276 nan 8.300 nan 0.000 0.480 89 A N 0.220 122.918 122.820 -0.202 0.000 1.948 89 A HA -0.137 4.187 4.320 0.007 0.000 0.220 89 A C 2.487 179.951 177.584 -0.200 0.000 1.177 89 A CA 1.996 53.955 52.037 -0.130 0.000 0.636 89 A CB -1.864 17.179 19.000 0.072 0.000 0.815 89 A HN 0.587 nan 8.150 nan 0.000 0.449 90 G N -1.783 106.917 108.800 -0.167 0.000 2.524 90 G HA2 -0.063 3.902 3.960 0.007 0.000 0.215 90 G HA3 -0.063 3.902 3.960 0.007 0.000 0.215 90 G C 1.699 176.486 174.900 -0.189 0.000 1.239 90 G CA 2.016 47.033 45.100 -0.138 0.000 0.798 90 G HN 0.874 nan 8.290 nan 0.000 0.557 91 Q N 0.030 119.688 119.800 -0.235 0.000 2.437 91 Q HA 0.050 4.395 4.340 0.007 0.000 0.210 91 Q C 1.283 177.100 176.000 -0.306 0.000 0.972 91 Q CA 1.351 57.016 55.803 -0.230 0.000 0.903 91 Q CB -0.369 28.251 28.738 -0.196 0.000 0.967 91 Q HN 0.582 nan 8.270 nan 0.000 0.486 92 N N -1.587 116.832 118.700 -0.468 0.000 2.723 92 N HA 0.251 4.996 4.740 0.007 0.000 0.290 92 N C -1.830 173.470 175.510 -0.348 0.000 1.882 92 N CA -0.261 52.502 53.050 -0.480 0.000 0.851 92 N CB 1.630 39.601 38.487 -0.859 0.000 1.234 92 N HN 0.314 nan 8.380 nan 0.000 0.491 93 P HA -0.249 nan 4.420 nan 0.000 0.214 93 P C 1.169 178.413 177.300 -0.095 0.000 1.172 93 P CA 2.229 65.252 63.100 -0.129 0.000 0.925 93 P CB -0.032 31.613 31.700 -0.091 0.000 0.793 94 D N -1.148 119.198 120.400 -0.090 0.000 2.133 94 D HA -0.138 4.506 4.640 0.007 0.000 0.195 94 D C 1.473 177.742 176.300 -0.051 0.000 0.997 94 D CA 1.589 55.549 54.000 -0.066 0.000 0.840 94 D CB -1.827 38.934 40.800 -0.064 0.000 0.947 94 D HN 0.358 nan 8.370 nan 0.000 0.452 95 c N 0.607 119.179 118.600 -0.046 0.000 2.428 95 c HA 0.226 4.800 4.570 0.007 0.000 0.347 95 c C 1.835 175.994 174.090 0.114 0.000 1.345 95 c CA -0.265 56.085 56.329 0.035 0.000 1.586 95 c CB -2.147 40.412 42.510 0.082 0.000 1.638 95 c HN 0.361 nan 8.230 nan 0.000 0.597 96 L N 0.545 121.814 121.223 0.078 0.000 2.513 96 L HA 0.100 4.445 4.340 0.007 0.000 0.222 96 L C 1.344 178.299 176.870 0.143 0.000 1.096 96 L CA 0.404 55.341 54.840 0.161 0.000 0.857 96 L CB -0.191 41.952 42.059 0.140 0.000 1.026 96 L HN 0.526 nan 8.230 nan 0.000 0.469 97 E N -1.082 119.150 120.200 0.054 0.000 2.314 97 E HA 0.165 4.520 4.350 0.007 0.000 0.262 97 E C -0.494 176.124 176.600 0.031 0.000 1.093 97 E CA -0.714 55.733 56.400 0.078 0.000 0.908 97 E CB 0.322 29.972 29.700 -0.083 0.000 1.091 97 E HN 0.188 nan 8.360 nan 0.000 0.425 98 H N -1.250 117.789 119.070 -0.051 0.000 2.886 98 H HA -0.158 4.403 4.556 0.007 0.000 0.294 98 H C -1.216 173.323 175.328 -1.315 0.000 1.246 98 H CA 0.013 55.589 56.048 -0.787 0.000 1.142 98 H CB -1.065 28.593 29.762 -0.173 0.000 1.358 98 H HN 0.266 nan 8.280 nan 0.000 0.406 99 L N 0.312 121.068 121.223 -0.779 0.000 2.482 99 L HA 0.776 5.120 4.340 0.007 0.000 0.263 99 L C -1.090 175.854 176.870 0.124 0.000 0.957 99 L CA -0.104 54.572 54.840 -0.273 0.000 0.836 99 L CB 2.026 44.163 42.059 0.130 0.000 1.324 99 L HN 0.230 nan 8.230 nan 0.000 0.406 100 A N 3.052 126.070 122.820 0.330 0.000 2.401 100 A HA 0.964 5.288 4.320 0.007 0.000 0.310 100 A C -0.984 176.833 177.584 0.389 0.000 1.075 100 A CA -0.155 52.148 52.037 0.443 0.000 0.746 100 A CB 1.591 20.879 19.000 0.479 0.000 1.277 100 A HN 0.992 nan 8.150 nan 0.000 0.425 101 A N 1.480 124.459 122.820 0.266 0.000 2.274 101 A HA 0.681 5.005 4.320 0.007 0.000 0.309 101 A C 0.369 178.052 177.584 0.164 0.000 1.226 101 A CA -0.267 51.876 52.037 0.176 0.000 0.853 101 A CB 0.216 19.126 19.000 -0.151 0.000 1.146 101 A HN 0.880 nan 8.150 nan 0.000 0.518 102 S N 0.696 116.530 115.700 0.223 0.000 2.672 102 S HA 0.796 5.270 4.470 0.007 0.000 0.276 102 S C 0.158 174.895 174.600 0.227 0.000 1.207 102 S CA -0.370 57.967 58.200 0.228 0.000 1.002 102 S CB 1.330 64.690 63.200 0.267 0.000 0.998 102 S HN 1.187 nan 8.310 nan 0.000 0.542 103 S N -0.670 115.206 115.700 0.293 0.000 2.586 103 S HA 0.587 5.061 4.470 0.007 0.000 0.277 103 S C -0.376 174.450 174.600 0.377 0.000 1.131 103 S CA -0.408 57.963 58.200 0.285 0.000 0.848 103 S CB 0.557 63.932 63.200 0.291 0.000 1.091 103 S HN 0.964 nan 8.310 nan 0.000 0.453 104 G N 0.615 109.550 108.800 0.224 0.000 2.568 104 G HA2 0.488 4.452 3.960 0.007 0.000 0.293 104 G HA3 0.488 4.452 3.960 0.007 0.000 0.293 104 G C 1.120 175.902 174.900 -0.197 0.000 1.347 104 G CA 0.232 45.442 45.100 0.184 0.000 1.039 104 G HN 1.179 nan 8.290 nan 0.000 0.523 105 T N -2.489 111.805 114.554 -0.433 0.000 3.055 105 T HA 0.180 4.534 4.350 0.007 0.000 0.265 105 T C 1.420 175.872 174.700 -0.413 0.000 1.111 105 T CA 0.584 62.053 62.100 -1.051 0.000 1.118 105 T CB -0.315 68.201 68.868 -0.588 0.000 0.909 105 T HN 0.764 nan 8.240 nan 0.000 0.501 106 G N 0.530 109.248 108.800 -0.137 0.000 2.414 106 G HA2 0.405 4.370 3.960 0.007 0.000 0.236 106 G HA3 0.405 4.370 3.960 0.007 0.000 0.236 106 G C 1.232 176.188 174.900 0.092 0.000 1.293 106 G CA 0.073 45.169 45.100 -0.007 0.000 0.869 106 G HN 0.489 nan 8.290 nan 0.000 0.556 107 S N 1.847 117.622 115.700 0.125 0.000 2.365 107 S HA -0.095 4.379 4.470 0.007 0.000 0.225 107 S C 2.752 177.456 174.600 0.173 0.000 1.039 107 S CA 2.725 61.043 58.200 0.196 0.000 1.033 107 S CB -0.790 62.497 63.200 0.145 0.000 0.887 107 S HN 1.253 nan 8.310 nan 0.000 0.447 108 S N 1.529 117.284 115.700 0.092 0.000 2.359 108 S HA -0.211 4.263 4.470 0.007 0.000 0.223 108 S C 1.787 176.426 174.600 0.064 0.000 1.039 108 S CA 2.165 60.397 58.200 0.053 0.000 1.042 108 S CB -0.890 62.317 63.200 0.012 0.000 0.915 108 S HN 0.569 nan 8.310 nan 0.000 0.439 109 D N 0.005 120.446 120.400 0.068 0.000 2.106 109 D HA -0.096 4.548 4.640 0.007 0.000 0.191 109 D C 1.505 177.918 176.300 0.188 0.000 0.997 109 D CA 1.331 55.382 54.000 0.085 0.000 0.834 109 D CB -0.396 40.437 40.800 0.055 0.000 0.956 109 D HN 0.496 nan 8.370 nan 0.000 0.448 110 F N 1.355 121.378 119.950 0.122 0.000 2.171 110 F HA -0.142 4.389 4.527 0.008 0.000 0.300 110 F C 2.444 178.308 175.800 0.107 0.000 1.090 110 F CA 2.032 60.136 58.000 0.174 0.000 1.293 110 F CB -0.722 38.445 39.000 0.278 0.000 1.013 110 F HN 0.056 nan 8.300 nan 0.000 0.486 111 E N 0.155 120.332 120.200 -0.038 0.000 2.072 111 E HA -0.187 4.167 4.350 0.007 0.000 0.191 111 E C 2.105 178.626 176.600 -0.133 0.000 0.985 111 E CA 1.822 58.129 56.400 -0.155 0.000 0.801 111 E CB -1.508 28.172 29.700 -0.033 0.000 0.750 111 E HN 0.603 nan 8.360 nan 0.000 0.452 112 Q N -0.245 119.522 119.800 -0.055 0.000 2.170 112 Q HA 0.176 4.521 4.340 0.007 0.000 0.203 112 Q C 2.437 178.380 176.000 -0.095 0.000 0.976 112 Q CA 1.695 57.471 55.803 -0.046 0.000 0.858 112 Q CB -0.775 27.963 28.738 0.000 0.000 0.907 112 Q HN 0.647 nan 8.270 nan 0.000 0.433 113 L N 0.517 121.677 121.223 -0.105 0.000 2.005 113 L HA -0.093 4.252 4.340 0.007 0.000 0.207 113 L C 2.260 178.977 176.870 -0.256 0.000 1.072 113 L CA 2.585 57.328 54.840 -0.162 0.000 0.744 113 L CB -0.560 41.464 42.059 -0.059 0.000 0.895 113 L HN 0.571 nan 8.230 nan 0.000 0.433 114 E N -0.692 119.345 120.200 -0.272 0.000 2.033 114 E HA -0.366 3.989 4.350 0.007 0.000 0.199 114 E C 2.242 178.781 176.600 -0.102 0.000 1.011 114 E CA 1.977 58.303 56.400 -0.122 0.000 0.815 114 E CB -0.448 29.122 29.700 -0.216 0.000 0.755 114 E HN 0.722 nan 8.360 nan 0.000 0.451 115 Q N 1.007 120.734 119.800 -0.123 0.000 2.142 115 Q HA -0.255 4.089 4.340 0.007 0.000 0.213 115 Q C 2.006 177.937 176.000 -0.116 0.000 1.004 115 Q CA 2.357 58.106 55.803 -0.091 0.000 0.883 115 Q CB -1.240 27.454 28.738 -0.072 0.000 0.939 115 Q HN 0.424 nan 8.270 nan 0.000 0.413 116 I N -0.245 120.201 120.570 -0.207 0.000 2.252 116 I HA -0.177 3.998 4.170 0.007 0.000 0.245 116 I C 2.572 178.529 176.117 -0.268 0.000 1.102 116 I CA 1.118 62.212 61.300 -0.342 0.000 1.385 116 I CB -0.219 37.371 38.000 -0.683 0.000 1.064 116 I HN 0.319 nan 8.210 nan 0.000 0.414 117 L N 0.294 121.380 121.223 -0.229 0.000 2.141 117 L HA -0.166 4.178 4.340 0.007 0.000 0.209 117 L C 2.678 179.568 176.870 0.032 0.000 1.094 117 L CA 1.071 55.839 54.840 -0.121 0.000 0.763 117 L CB -0.530 41.357 42.059 -0.287 0.000 0.908 117 L HN 0.258 nan 8.230 nan 0.000 0.437 118 E N 0.305 120.523 120.200 0.029 0.000 2.047 118 E HA -0.163 4.192 4.350 0.007 0.000 0.191 118 E C 2.306 178.922 176.600 0.026 0.000 0.987 118 E CA 1.370 57.798 56.400 0.047 0.000 0.799 118 E CB -0.248 29.463 29.700 0.019 0.000 0.752 118 E HN 0.438 nan 8.360 nan 0.000 0.449 119 A N 1.630 124.448 122.820 -0.002 0.000 1.858 119 A HA -0.088 4.237 4.320 0.007 0.000 0.216 119 A C 1.586 179.186 177.584 0.027 0.000 1.190 119 A CA 0.868 52.910 52.037 0.008 0.000 0.617 119 A CB -0.361 18.639 19.000 0.001 0.000 0.827 119 A HN 0.168 nan 8.150 nan 0.000 0.443 120 I N 1.008 121.590 120.570 0.019 0.000 2.361 120 I HA 0.196 4.370 4.170 0.007 0.000 0.282 120 I C -1.965 174.196 176.117 0.073 0.000 1.075 120 I CA -1.691 59.645 61.300 0.060 0.000 1.205 120 I CB 1.468 39.532 38.000 0.107 0.000 1.406 120 I HN 0.159 nan 8.210 nan 0.000 0.481 121 P HA 0.006 nan 4.420 nan 0.000 0.256 121 P C 0.438 177.783 177.300 0.076 0.000 1.335 121 P CA 0.494 63.649 63.100 0.091 0.000 0.808 121 P CB 0.523 32.264 31.700 0.068 0.000 1.305 122 Q N -0.696 119.159 119.800 0.092 0.000 2.349 122 Q HA 0.084 4.429 4.340 0.007 0.000 0.209 122 Q C 0.830 176.912 176.000 0.135 0.000 0.920 122 Q CA 0.510 56.368 55.803 0.092 0.000 0.901 122 Q CB -0.576 28.219 28.738 0.095 0.000 1.021 122 Q HN 0.058 nan 8.270 nan 0.000 0.519 123 V N 3.103 123.122 119.914 0.175 0.000 2.400 123 V HA -0.011 4.113 4.120 0.007 0.000 0.263 123 V C 0.952 177.183 176.094 0.228 0.000 1.026 123 V CA 0.572 63.011 62.300 0.232 0.000 1.077 123 V CB 0.113 32.034 31.823 0.164 0.000 1.054 123 V HN 0.229 nan 8.190 nan 0.000 0.477 124 K N 3.572 124.076 120.400 0.175 0.000 2.358 124 K HA 0.183 4.507 4.320 0.007 0.000 0.197 124 K C -0.418 176.172 176.600 -0.016 0.000 1.025 124 K CA 0.217 56.428 56.287 -0.127 0.000 1.104 124 K CB 0.498 32.835 32.500 -0.271 0.000 0.855 124 K HN 0.563 nan 8.250 nan 0.000 0.531 125 Y N 0.527 120.993 120.300 0.277 0.000 2.409 125 Y HA 0.434 4.988 4.550 0.007 0.000 0.339 125 Y C 0.273 176.264 175.900 0.152 0.000 1.033 125 Y CA -0.880 57.357 58.100 0.228 0.000 1.094 125 Y CB 1.426 40.098 38.460 0.354 0.000 1.210 125 Y HN -0.214 nan 8.280 nan 0.000 0.456 126 I N 2.440 123.135 120.570 0.209 0.000 2.474 126 I HA 0.351 4.525 4.170 0.007 0.000 0.294 126 I C -1.027 175.144 176.117 0.090 0.000 1.005 126 I CA -0.734 60.609 61.300 0.072 0.000 1.113 126 I CB 1.782 39.737 38.000 -0.075 0.000 1.289 126 I HN 0.559 nan 8.210 nan 0.000 0.436 127 C N 7.783 127.148 119.300 0.110 0.000 2.291 127 C HA 0.537 5.001 4.460 0.007 0.000 0.322 127 C C -0.212 174.876 174.990 0.162 0.000 1.205 127 C CA -0.540 58.541 59.018 0.105 0.000 1.495 127 C CB -0.700 27.104 27.740 0.107 0.000 2.127 127 C HN 0.601 nan 8.230 nan 0.000 0.452 128 L N 6.106 127.441 121.223 0.187 0.000 2.264 128 L HA 0.496 4.840 4.340 0.007 0.000 0.289 128 L C -0.193 176.850 176.870 0.288 0.000 1.044 128 L CA 0.320 55.358 54.840 0.329 0.000 0.807 128 L CB 0.749 43.048 42.059 0.400 0.000 1.192 128 L HN 0.576 nan 8.230 nan 0.000 0.425 129 D N 4.197 124.715 120.400 0.196 0.000 2.469 129 D HA 0.502 5.146 4.640 0.007 0.000 0.251 129 D C -0.200 175.977 176.300 -0.204 0.000 1.173 129 D CA -0.009 53.916 54.000 -0.124 0.000 0.882 129 D CB 2.563 43.110 40.800 -0.422 0.000 1.129 129 D HN 0.337 nan 8.370 nan 0.000 0.549 130 V N 0.735 120.409 119.914 -0.400 0.000 3.093 130 V HA 0.697 4.821 4.120 0.007 0.000 0.320 130 V C 1.285 177.178 176.094 -0.336 0.000 1.093 130 V CA -0.301 61.776 62.300 -0.372 0.000 1.016 130 V CB 1.658 33.053 31.823 -0.713 0.000 1.096 130 V HN 0.504 nan 8.190 nan 0.000 0.452 131 A N 1.829 124.538 122.820 -0.186 0.000 1.828 131 A HA -0.042 4.283 4.320 0.007 0.000 0.215 131 A C 1.294 178.789 177.584 -0.148 0.000 1.203 131 A CA 2.165 54.123 52.037 -0.132 0.000 0.614 131 A CB -0.409 18.557 19.000 -0.056 0.000 0.844 131 A HN 1.140 nan 8.150 nan 0.000 0.445 132 N N -0.106 118.523 118.700 -0.118 0.000 2.485 132 N HA 0.392 5.136 4.740 0.007 0.000 0.243 132 N C 0.520 175.959 175.510 -0.119 0.000 0.987 132 N CA 0.349 53.367 53.050 -0.053 0.000 0.940 132 N CB 1.063 39.557 38.487 0.012 0.000 1.122 132 N HN 0.179 nan 8.380 nan 0.000 0.509 133 G N 1.749 110.452 108.800 -0.163 0.000 2.882 133 G HA2 -0.121 3.843 3.960 0.007 0.000 0.206 133 G HA3 -0.121 3.843 3.960 0.007 0.000 0.206 133 G C 0.165 175.002 174.900 -0.105 0.000 1.155 133 G CA 0.441 45.335 45.100 -0.342 0.000 0.800 133 G HN 0.615 nan 8.290 nan 0.000 0.524 134 Y N 1.150 121.428 120.300 -0.036 0.000 2.458 134 Y HA 0.190 4.744 4.550 0.007 0.000 0.256 134 Y C 1.668 177.601 175.900 0.055 0.000 1.159 134 Y CA -0.625 57.485 58.100 0.017 0.000 1.261 134 Y CB 0.283 38.734 38.460 -0.015 0.000 1.119 134 Y HN 0.144 nan 8.280 nan 0.000 0.524 135 S N 0.126 115.943 115.700 0.195 0.000 2.565 135 S HA 0.302 4.777 4.470 0.007 0.000 0.276 135 S C 1.305 176.027 174.600 0.203 0.000 1.326 135 S CA 0.109 58.417 58.200 0.181 0.000 1.045 135 S CB 1.503 64.808 63.200 0.175 0.000 0.918 135 S HN 0.483 nan 8.310 nan 0.000 0.505 136 E N 0.992 121.289 120.200 0.161 0.000 2.204 136 E HA -0.177 4.177 4.350 0.007 0.000 0.195 136 E C 1.687 178.384 176.600 0.162 0.000 0.990 136 E CA 1.775 58.254 56.400 0.132 0.000 0.821 136 E CB -1.290 28.469 29.700 0.098 0.000 0.750 136 E HN 1.012 nan 8.360 nan 0.000 0.477 137 H N -1.372 117.762 119.070 0.107 0.000 2.457 137 H HA -0.025 4.535 4.556 0.007 0.000 0.297 137 H C 1.718 177.154 175.328 0.179 0.000 1.092 137 H CA 1.849 57.964 56.048 0.111 0.000 1.309 137 H CB -0.312 29.503 29.762 0.088 0.000 1.382 137 H HN 0.440 nan 8.280 nan 0.000 0.535 138 F N -0.108 119.857 119.950 0.025 0.000 2.149 138 F HA -0.056 4.475 4.527 0.007 0.000 0.294 138 F C 2.233 178.044 175.800 0.018 0.000 1.095 138 F CA 1.071 59.072 58.000 0.003 0.000 1.276 138 F CB -0.706 38.310 39.000 0.027 0.000 1.023 138 F HN 0.041 nan 8.300 nan 0.000 0.480 139 V N 0.336 120.250 119.914 -0.001 0.000 2.324 139 V HA -0.314 3.810 4.120 0.007 0.000 0.250 139 V C 2.396 178.392 176.094 -0.163 0.000 1.060 139 V CA 2.190 64.422 62.300 -0.114 0.000 1.042 139 V CB -0.817 30.993 31.823 -0.022 0.000 0.650 139 V HN 0.227 nan 8.190 nan 0.000 0.450 140 E N -0.170 119.968 120.200 -0.103 0.000 2.017 140 E HA -0.205 4.149 4.350 0.007 0.000 0.193 140 E C 1.892 178.387 176.600 -0.175 0.000 0.997 140 E CA 1.513 57.846 56.400 -0.112 0.000 0.804 140 E CB -0.589 29.071 29.700 -0.066 0.000 0.757 140 E HN 0.567 nan 8.360 nan 0.000 0.448 141 F N 0.353 120.076 119.950 -0.378 0.000 2.161 141 F HA -0.213 4.318 4.527 0.007 0.000 0.300 141 F C 2.013 177.565 175.800 -0.414 0.000 1.089 141 F CA 1.094 58.846 58.000 -0.414 0.000 1.282 141 F CB -0.297 38.453 39.000 -0.418 0.000 1.010 141 F HN -0.106 nan 8.300 nan 0.000 0.485 142 V N 0.677 120.295 119.914 -0.493 0.000 2.295 142 V HA -0.335 3.789 4.120 0.007 0.000 0.246 142 V C 2.407 178.263 176.094 -0.397 0.000 1.049 142 V CA 2.317 64.301 62.300 -0.527 0.000 1.024 142 V CB -0.803 30.709 31.823 -0.519 0.000 0.648 142 V HN 0.269 nan 8.190 nan 0.000 0.447 143 K N -0.083 120.136 120.400 -0.301 0.000 2.044 143 K HA -0.238 4.087 4.320 0.007 0.000 0.210 143 K C 1.946 178.407 176.600 -0.233 0.000 1.049 143 K CA 2.002 58.161 56.287 -0.213 0.000 0.927 143 K CB -0.396 32.010 32.500 -0.157 0.000 0.713 143 K HN 0.506 nan 8.250 nan 0.000 0.443 144 D N 0.387 120.595 120.400 -0.319 0.000 2.087 144 D HA -0.146 4.498 4.640 0.007 0.000 0.192 144 D C 2.028 178.133 176.300 -0.324 0.000 0.993 144 D CA 1.189 54.990 54.000 -0.331 0.000 0.828 144 D CB -0.474 40.060 40.800 -0.443 0.000 0.968 144 D HN -0.052 nan 8.370 nan 0.000 0.448 145 V N 1.267 120.876 119.914 -0.508 0.000 2.453 145 V HA -0.273 3.851 4.120 0.007 0.000 0.252 145 V C 2.503 178.588 176.094 -0.014 0.000 1.068 145 V CA 1.648 63.801 62.300 -0.246 0.000 1.070 145 V CB -0.503 31.061 31.823 -0.432 0.000 0.664 145 V HN 0.064 nan 8.190 nan 0.000 0.461 146 R N 1.408 121.843 120.500 -0.109 0.000 2.070 146 R HA -0.158 4.187 4.340 0.007 0.000 0.233 146 R C 2.358 178.656 176.300 -0.002 0.000 1.137 146 R CA 2.561 58.640 56.100 -0.037 0.000 0.945 146 R CB -0.805 29.451 30.300 -0.074 0.000 0.845 146 R HN 0.436 nan 8.270 nan 0.000 0.430 147 K N 1.005 121.376 120.400 -0.049 0.000 2.002 147 K HA -0.068 4.256 4.320 0.007 0.000 0.209 147 K C 2.310 178.868 176.600 -0.071 0.000 1.048 147 K CA 1.648 57.904 56.287 -0.052 0.000 0.930 147 K CB -0.879 31.578 32.500 -0.071 0.000 0.714 147 K HN 0.227 nan 8.250 nan 0.000 0.438 148 R N -1.265 119.185 120.500 -0.083 0.000 2.193 148 R HA 0.002 4.346 4.340 0.007 0.000 0.229 148 R C -0.274 175.624 176.300 -0.670 0.000 1.110 148 R CA 0.988 56.914 56.100 -0.289 0.000 0.988 148 R CB -0.162 30.062 30.300 -0.127 0.000 0.871 148 R HN 0.515 nan 8.270 nan 0.000 0.458 149 F N -0.040 119.905 119.950 -0.009 0.000 2.627 149 F HA 0.282 4.813 4.527 0.007 0.000 0.344 149 F C -1.585 174.260 175.800 0.075 0.000 1.505 149 F CA -1.777 56.239 58.000 0.027 0.000 1.111 149 F CB 1.616 40.552 39.000 -0.107 0.000 1.585 149 F HN -0.109 nan 8.300 nan 0.000 0.582 150 P HA -0.197 nan 4.420 nan 0.000 0.224 150 P C 0.288 177.659 177.300 0.118 0.000 1.142 150 P CA 1.532 64.691 63.100 0.098 0.000 0.778 150 P CB 0.363 32.089 31.700 0.042 0.000 0.764 151 Q N -1.890 118.016 119.800 0.176 0.000 2.135 151 Q HA 0.136 4.480 4.340 0.007 0.000 0.222 151 Q C -0.385 175.640 176.000 0.041 0.000 0.808 151 Q CA -0.260 55.604 55.803 0.101 0.000 1.049 151 Q CB 0.328 29.097 28.738 0.052 0.000 1.168 151 Q HN 0.427 nan 8.270 nan 0.000 0.483 152 H N 0.023 119.126 119.070 0.055 0.000 2.463 152 H HA 0.268 4.829 4.556 0.007 0.000 0.332 152 H C -0.292 174.995 175.328 -0.069 0.000 1.127 152 H CA 0.027 56.064 56.048 -0.019 0.000 1.238 152 H CB 1.378 31.135 29.762 -0.009 0.000 1.478 152 H HN -0.123 nan 8.280 nan 0.000 0.499 153 T N 4.205 118.694 114.554 -0.109 0.000 2.794 153 T HA 0.300 4.654 4.350 0.007 0.000 0.296 153 T C 0.495 175.159 174.700 -0.060 0.000 0.949 153 T CA -0.253 61.740 62.100 -0.178 0.000 1.101 153 T CB -0.070 68.497 68.868 -0.502 0.000 0.905 153 T HN 0.318 nan 8.240 nan 0.000 0.516 154 I N 3.803 124.330 120.570 -0.072 0.000 2.354 154 I HA 0.366 4.540 4.170 0.007 0.000 0.292 154 I C 0.119 176.183 176.117 -0.088 0.000 0.989 154 I CA -0.590 60.680 61.300 -0.049 0.000 1.188 154 I CB 1.388 39.358 38.000 -0.049 0.000 1.342 154 I HN 0.407 nan 8.210 nan 0.000 0.457 155 M N 5.952 125.511 119.600 -0.069 0.000 2.149 155 M HA 0.657 5.142 4.480 0.007 0.000 0.342 155 M C -0.485 175.814 176.300 -0.001 0.000 1.068 155 M CA -0.320 54.920 55.300 -0.099 0.000 0.991 155 M CB 1.823 34.327 32.600 -0.159 0.000 1.596 155 M HN 0.682 nan 8.290 nan 0.000 0.439 156 A N 2.619 125.456 122.820 0.029 0.000 2.455 156 A HA 0.993 5.318 4.320 0.007 0.000 0.300 156 A C -0.534 177.150 177.584 0.166 0.000 1.040 156 A CA -0.479 51.666 52.037 0.180 0.000 0.697 156 A CB 1.688 20.794 19.000 0.177 0.000 1.265 156 A HN 0.916 nan 8.150 nan 0.000 0.407 157 G N 0.709 109.599 108.800 0.151 0.000 2.606 157 G HA2 0.563 4.527 3.960 0.007 0.000 0.300 157 G HA3 0.563 4.527 3.960 0.007 0.000 0.300 157 G C -1.735 173.014 174.900 -0.252 0.000 1.360 157 G CA -0.712 44.366 45.100 -0.035 0.000 0.783 157 G HN 0.697 nan 8.290 nan 0.000 0.484 158 N N -1.191 117.366 118.700 -0.238 0.000 2.404 158 N HA 0.793 5.537 4.740 0.007 0.000 0.297 158 N C -0.135 175.316 175.510 -0.099 0.000 1.163 158 N CA -0.349 52.624 53.050 -0.128 0.000 0.864 158 N CB 2.300 40.728 38.487 -0.098 0.000 1.247 158 N HN 0.921 nan 8.380 nan 0.000 0.510 159 V N -2.621 117.247 119.914 -0.076 0.000 3.165 159 V HA 0.757 4.881 4.120 0.007 0.000 0.309 159 V C -0.095 175.994 176.094 -0.008 0.000 1.267 159 V CA -0.794 61.475 62.300 -0.053 0.000 1.067 159 V CB 1.685 33.286 31.823 -0.369 0.000 1.082 159 V HN 0.478 nan 8.190 nan 0.000 0.451 160 V N -3.373 116.555 119.914 0.024 0.000 3.440 160 V HA 0.510 4.635 4.120 0.007 0.000 0.301 160 V C 0.167 176.054 176.094 -0.345 0.000 1.555 160 V CA 0.602 62.797 62.300 -0.175 0.000 1.095 160 V CB -0.262 31.410 31.823 -0.253 0.000 0.936 160 V HN 0.998 nan 8.190 nan 0.000 0.452 161 T N 0.596 115.062 114.554 -0.147 0.000 2.861 161 T HA 0.608 4.962 4.350 0.007 0.000 0.287 161 T C 1.264 175.907 174.700 -0.096 0.000 1.003 161 T CA 0.121 62.133 62.100 -0.147 0.000 0.977 161 T CB 1.653 70.506 68.868 -0.026 0.000 0.996 161 T HN 0.271 nan 8.240 nan 0.000 0.448 162 G N 2.062 110.815 108.800 -0.078 0.000 2.505 162 G HA2 -0.302 3.662 3.960 0.007 0.000 0.220 162 G HA3 -0.302 3.662 3.960 0.007 0.000 0.220 162 G C 1.203 176.071 174.900 -0.052 0.000 1.145 162 G CA 1.681 46.746 45.100 -0.059 0.000 0.761 162 G HN 0.878 nan 8.290 nan 0.000 0.571 163 E N -0.075 120.105 120.200 -0.033 0.000 2.013 163 E HA -0.198 4.156 4.350 0.007 0.000 0.202 163 E C 2.252 178.816 176.600 -0.061 0.000 1.018 163 E CA 1.581 57.967 56.400 -0.024 0.000 0.834 163 E CB -0.568 29.140 29.700 0.013 0.000 0.770 163 E HN 0.315 nan 8.360 nan 0.000 0.459 164 M N 0.926 120.458 119.600 -0.112 0.000 2.446 164 M HA -0.061 4.423 4.480 0.007 0.000 0.263 164 M C 1.788 177.973 176.300 -0.191 0.000 1.066 164 M CA 0.932 56.091 55.300 -0.236 0.000 1.087 164 M CB 0.005 32.211 32.600 -0.657 0.000 1.406 164 M HN 0.107 nan 8.290 nan 0.000 0.459 165 V N -0.153 119.675 119.914 -0.143 0.000 2.379 165 V HA -0.243 3.881 4.120 0.007 0.000 0.245 165 V C 2.072 178.122 176.094 -0.072 0.000 1.044 165 V CA 1.982 64.219 62.300 -0.104 0.000 1.036 165 V CB -0.634 31.136 31.823 -0.089 0.000 0.664 165 V HN 0.491 nan 8.190 nan 0.000 0.453 166 E N -0.056 120.108 120.200 -0.060 0.000 2.047 166 E HA -0.273 4.081 4.350 0.007 0.000 0.191 166 E C 2.170 178.745 176.600 -0.042 0.000 0.987 166 E CA 1.344 57.720 56.400 -0.041 0.000 0.799 166 E CB -0.159 29.523 29.700 -0.029 0.000 0.752 166 E HN 0.602 nan 8.360 nan 0.000 0.449 167 E N 1.519 121.690 120.200 -0.049 0.000 2.065 167 E HA -0.215 4.139 4.350 0.007 0.000 0.201 167 E C 1.997 178.565 176.600 -0.053 0.000 1.016 167 E CA 1.352 57.724 56.400 -0.046 0.000 0.818 167 E CB -0.302 29.368 29.700 -0.049 0.000 0.749 167 E HN 0.197 nan 8.360 nan 0.000 0.453 168 L N 0.009 121.196 121.223 -0.060 0.000 2.083 168 L HA -0.126 4.218 4.340 0.007 0.000 0.209 168 L C 2.607 179.441 176.870 -0.060 0.000 1.083 168 L CA 0.967 55.770 54.840 -0.061 0.000 0.752 168 L CB -0.394 41.644 42.059 -0.034 0.000 0.899 168 L HN 0.249 nan 8.230 nan 0.000 0.433 169 I N -0.289 120.253 120.570 -0.047 0.000 2.252 169 I HA -0.294 3.880 4.170 0.007 0.000 0.245 169 I C 2.384 178.480 176.117 -0.035 0.000 1.102 169 I CA 1.325 62.603 61.300 -0.037 0.000 1.385 169 I CB -0.144 37.838 38.000 -0.029 0.000 1.064 169 I HN 0.242 nan 8.210 nan 0.000 0.414 170 L N 0.323 121.525 121.223 -0.036 0.000 2.109 170 L HA -0.145 4.199 4.340 0.007 0.000 0.207 170 L C 2.830 179.675 176.870 -0.043 0.000 1.086 170 L CA 1.379 56.200 54.840 -0.032 0.000 0.760 170 L CB -0.877 41.166 42.059 -0.027 0.000 0.910 170 L HN 0.298 nan 8.230 nan 0.000 0.437 171 S N -0.369 115.295 115.700 -0.059 0.000 2.595 171 S HA 0.153 4.627 4.470 0.007 0.000 0.235 171 S C 1.674 176.217 174.600 -0.095 0.000 0.974 171 S CA 1.172 59.323 58.200 -0.082 0.000 0.942 171 S CB -0.308 62.828 63.200 -0.107 0.000 0.766 171 S HN 0.578 nan 8.310 nan 0.000 0.536 172 G N -1.088 107.668 108.800 -0.073 0.000 2.284 172 G HA2 0.229 4.193 3.960 0.007 0.000 0.201 172 G HA3 0.229 4.193 3.960 0.007 0.000 0.201 172 G C 0.356 175.220 174.900 -0.060 0.000 0.998 172 G CA 0.017 45.077 45.100 -0.066 0.000 0.651 172 G HN 1.465 nan 8.290 nan 0.000 0.489 173 A N 0.494 123.269 122.820 -0.075 0.000 2.445 173 A HA 0.562 4.886 4.320 0.007 0.000 0.242 173 A C 1.037 178.601 177.584 -0.034 0.000 1.075 173 A CA 0.975 52.974 52.037 -0.063 0.000 0.777 173 A CB 0.315 19.276 19.000 -0.066 0.000 1.013 173 A HN 0.209 nan 8.150 nan 0.000 0.493 174 D N 0.066 120.442 120.400 -0.041 0.000 2.269 174 D HA 0.110 4.755 4.640 0.007 0.000 0.220 174 D C 0.271 176.572 176.300 0.001 0.000 0.962 174 D CA 1.075 55.068 54.000 -0.012 0.000 0.884 174 D CB 0.172 40.916 40.800 -0.093 0.000 1.023 174 D HN 0.439 nan 8.370 nan 0.000 0.484 175 I N 2.335 122.858 120.570 -0.078 0.000 2.433 175 I HA 0.274 4.449 4.170 0.007 0.000 0.292 175 I C -0.300 175.783 176.117 -0.056 0.000 1.001 175 I CA -0.691 60.573 61.300 -0.060 0.000 1.119 175 I CB 2.171 40.030 38.000 -0.235 0.000 1.289 175 I HN -0.191 nan 8.210 nan 0.000 0.438 176 I N 5.358 125.915 120.570 -0.021 0.000 2.336 176 I HA 0.285 4.459 4.170 0.007 0.000 0.292 176 I C 0.542 176.636 176.117 -0.037 0.000 0.991 176 I CA -0.811 60.473 61.300 -0.027 0.000 1.227 176 I CB 1.033 39.014 38.000 -0.031 0.000 1.366 176 I HN 0.352 nan 8.210 nan 0.000 0.466 177 K N 5.408 125.782 120.400 -0.043 0.000 2.310 177 K HA 0.348 4.672 4.320 0.007 0.000 0.290 177 K C -0.616 175.954 176.600 -0.050 0.000 1.077 177 K CA -0.386 55.868 56.287 -0.055 0.000 0.922 177 K CB 1.269 33.730 32.500 -0.065 0.000 1.057 177 K HN 0.288 nan 8.250 nan 0.000 0.479 178 V N 1.902 121.793 119.914 -0.038 0.000 2.407 178 V HA 0.586 4.710 4.120 0.007 0.000 0.278 178 V C 0.495 176.574 176.094 -0.025 0.000 1.037 178 V CA -0.349 61.931 62.300 -0.035 0.000 0.900 178 V CB 1.178 32.986 31.823 -0.025 0.000 0.983 178 V HN 0.994 nan 8.190 nan 0.000 0.459 179 G N 5.351 114.136 108.800 -0.025 0.000 2.380 179 G HA2 0.215 4.179 3.960 0.007 0.000 0.250 179 G HA3 0.215 4.179 3.960 0.007 0.000 0.250 179 G C -1.429 173.461 174.900 -0.017 0.000 1.578 179 G CA -0.865 44.225 45.100 -0.017 0.000 0.974 179 G HN 0.600 nan 8.290 nan 0.000 0.680 180 I N 2.600 123.170 120.570 -0.000 0.000 2.563 180 I HA 0.603 4.778 4.170 0.007 0.000 0.285 180 I C 0.959 177.074 176.117 -0.002 0.000 1.123 180 I CA 0.290 61.588 61.300 -0.004 0.000 1.059 180 I CB 1.531 39.536 38.000 0.009 0.000 1.229 180 I HN 1.650 nan 8.210 nan 0.000 0.442 181 G N 6.705 115.496 108.800 -0.016 0.000 2.604 181 G HA2 -0.166 3.798 3.960 0.007 0.000 0.205 181 G HA3 -0.166 3.798 3.960 0.007 0.000 0.205 181 G C -1.845 173.043 174.900 -0.021 0.000 1.186 181 G CA -0.231 44.858 45.100 -0.019 0.000 0.753 181 G HN 0.482 nan 8.290 nan 0.000 0.526 182 P HA 0.192 nan 4.420 nan 0.000 0.231 182 P C 1.440 178.737 177.300 -0.004 0.000 1.158 182 P CA 1.430 64.508 63.100 -0.036 0.000 0.763 182 P CB -0.292 31.361 31.700 -0.078 0.000 0.805 183 G N -0.816 107.990 108.800 0.010 0.000 2.554 183 G HA2 0.263 4.227 3.960 0.007 0.000 0.238 183 G HA3 0.263 4.227 3.960 0.007 0.000 0.238 183 G C 1.408 176.351 174.900 0.072 0.000 1.259 183 G CA 0.339 45.466 45.100 0.044 0.000 0.843 183 G HN 0.212 nan 8.290 nan 0.000 0.582 184 S N 0.553 116.329 115.700 0.126 0.000 2.336 184 S HA 0.131 4.605 4.470 0.007 0.000 0.214 184 S C 2.411 177.137 174.600 0.209 0.000 1.032 184 S CA 2.440 60.726 58.200 0.144 0.000 1.001 184 S CB -0.851 62.410 63.200 0.102 0.000 0.953 184 S HN 1.539 nan 8.310 nan 0.000 0.430 185 V N 0.526 120.659 119.914 0.366 0.000 3.510 185 V HA 0.220 4.344 4.120 0.007 0.000 0.270 185 V C 1.388 177.519 176.094 0.062 0.000 1.201 185 V CA 0.914 63.335 62.300 0.202 0.000 1.166 185 V CB -1.532 30.261 31.823 -0.050 0.000 0.825 185 V HN 0.697 nan 8.190 nan 0.000 0.484 186 C N 1.385 120.723 119.300 0.064 0.000 2.527 186 C HA 0.611 5.076 4.460 0.007 0.000 0.396 186 C C 1.233 176.233 174.990 0.017 0.000 1.289 186 C CA 0.641 59.669 59.018 0.017 0.000 2.047 186 C CB 0.174 27.919 27.740 0.009 0.000 2.568 186 C HN 0.725 nan 8.230 nan 0.000 0.573 187 T N 1.062 115.617 114.554 0.001 0.000 3.884 187 T HA 0.127 4.481 4.350 0.007 0.000 0.284 187 T C 0.706 175.399 174.700 -0.011 0.000 0.961 187 T CA -0.049 62.051 62.100 -0.000 0.000 1.071 187 T CB -0.279 68.593 68.868 0.006 0.000 1.121 187 T HN 0.666 nan 8.240 nan 0.000 0.496 188 T N 2.111 116.655 114.554 -0.017 0.000 2.720 188 T HA -0.096 4.258 4.350 0.007 0.000 0.268 188 T C 2.083 176.769 174.700 -0.024 0.000 1.037 188 T CA 1.200 63.286 62.100 -0.024 0.000 1.144 188 T CB -0.105 68.747 68.868 -0.028 0.000 0.864 188 T HN 0.438 nan 8.240 nan 0.000 0.444 189 R N 1.034 121.521 120.500 -0.023 0.000 2.081 189 R HA -0.049 4.295 4.340 0.007 0.000 0.235 189 R C 3.071 179.357 176.300 -0.023 0.000 1.131 189 R CA 1.730 57.814 56.100 -0.026 0.000 0.960 189 R CB -0.380 29.902 30.300 -0.030 0.000 0.856 189 R HN 0.442 nan 8.270 nan 0.000 0.436 190 K N 1.227 121.617 120.400 -0.018 0.000 2.025 190 K HA -0.117 4.208 4.320 0.007 0.000 0.207 190 K C 2.272 178.863 176.600 -0.015 0.000 1.049 190 K CA 1.962 58.240 56.287 -0.015 0.000 0.933 190 K CB -0.963 31.532 32.500 -0.009 0.000 0.714 190 K HN 0.374 nan 8.250 nan 0.000 0.438 191 K N 0.631 121.022 120.400 -0.015 0.000 2.167 191 K HA -0.013 4.311 4.320 0.007 0.000 0.203 191 K C 2.252 178.840 176.600 -0.020 0.000 1.052 191 K CA 2.057 58.334 56.287 -0.016 0.000 0.956 191 K CB -0.575 31.917 32.500 -0.014 0.000 0.735 191 K HN 0.781 nan 8.250 nan 0.000 0.451 192 T N -6.008 108.532 114.554 -0.024 0.000 2.958 192 T HA 0.365 4.719 4.350 0.007 0.000 0.256 192 T C 1.713 176.395 174.700 -0.031 0.000 0.983 192 T CA 1.224 63.307 62.100 -0.028 0.000 0.924 192 T CB 0.483 69.332 68.868 -0.032 0.000 1.136 192 T HN 1.338 nan 8.240 nan 0.000 0.506 193 G N 1.143 109.925 108.800 -0.030 0.000 2.155 193 G HA2 -0.209 3.755 3.960 0.007 0.000 0.257 193 G HA3 -0.209 3.755 3.960 0.007 0.000 0.257 193 G C -0.003 174.875 174.900 -0.037 0.000 0.983 193 G CA 0.183 45.263 45.100 -0.033 0.000 0.676 193 G HN 0.811 nan 8.290 nan 0.000 0.528 194 V N 0.090 119.982 119.914 -0.038 0.000 2.435 194 V HA 0.912 5.037 4.120 0.007 0.000 0.290 194 V C 0.809 176.886 176.094 -0.028 0.000 1.030 194 V CA 0.534 62.809 62.300 -0.040 0.000 0.881 194 V CB 1.365 33.154 31.823 -0.057 0.000 0.983 194 V HN 1.315 nan 8.190 nan 0.000 0.445 195 G N 2.978 111.774 108.800 -0.007 0.000 2.427 195 G HA2 0.554 4.519 3.960 0.007 0.000 0.306 195 G HA3 0.554 4.519 3.960 0.007 0.000 0.306 195 G C -2.262 172.704 174.900 0.109 0.000 1.280 195 G CA -0.421 44.692 45.100 0.021 0.000 0.837 195 G HN 0.557 nan 8.290 nan 0.000 0.482 196 Y N -0.203 120.049 120.300 -0.080 0.000 2.337 196 Y HA 0.440 4.994 4.550 0.007 0.000 0.318 196 Y C -2.586 173.247 175.900 -0.112 0.000 1.258 196 Y CA -0.842 57.208 58.100 -0.083 0.000 1.132 196 Y CB 2.426 40.849 38.460 -0.062 0.000 1.307 196 Y HN 0.499 nan 8.280 nan 0.000 0.428 197 P HA 0.021 nan 4.420 nan 0.000 0.262 197 P C 0.279 177.483 177.300 -0.159 0.000 1.182 197 P CA 0.269 63.245 63.100 -0.206 0.000 0.761 197 P CB 0.920 32.459 31.700 -0.268 0.000 0.795 198 Q N 2.198 121.802 119.800 -0.327 0.000 2.014 198 Q HA -0.197 4.147 4.340 0.007 0.000 0.207 198 Q C 1.766 177.561 176.000 -0.343 0.000 0.993 198 Q CA 1.776 57.333 55.803 -0.410 0.000 0.850 198 Q CB -1.014 27.207 28.738 -0.861 0.000 0.916 198 Q HN 0.408 nan 8.270 nan 0.000 0.417 199 L N 0.529 121.432 121.223 -0.533 0.000 1.990 199 L HA -0.223 4.121 4.340 0.007 0.000 0.213 199 L C 2.273 179.116 176.870 -0.044 0.000 1.072 199 L CA 2.133 56.874 54.840 -0.165 0.000 0.755 199 L CB -0.757 41.196 42.059 -0.176 0.000 0.889 199 L HN 0.090 nan 8.230 nan 0.000 0.432 200 S N -0.511 115.157 115.700 -0.054 0.000 2.368 200 S HA -0.164 4.311 4.470 0.007 0.000 0.225 200 S C 2.052 176.748 174.600 0.159 0.000 1.030 200 S CA 1.067 59.299 58.200 0.054 0.000 0.999 200 S CB -0.632 62.582 63.200 0.024 0.000 0.844 200 S HN 0.687 nan 8.310 nan 0.000 0.459 201 A N 1.334 124.274 122.820 0.200 0.000 1.851 201 A HA -0.081 4.243 4.320 0.007 0.000 0.216 201 A C 2.361 179.966 177.584 0.036 0.000 1.195 201 A CA 1.770 53.878 52.037 0.117 0.000 0.622 201 A CB -1.165 17.895 19.000 0.099 0.000 0.831 201 A HN 0.320 nan 8.150 nan 0.000 0.444 202 V N 0.068 120.011 119.914 0.048 0.000 2.252 202 V HA -0.389 3.736 4.120 0.007 0.000 0.249 202 V C 2.703 178.832 176.094 0.058 0.000 1.056 202 V CA 2.505 64.842 62.300 0.061 0.000 1.022 202 V CB -0.751 31.152 31.823 0.133 0.000 0.641 202 V HN 0.580 nan 8.190 nan 0.000 0.445 203 M N -0.831 118.823 119.600 0.089 0.000 2.080 203 M HA -0.256 4.229 4.480 0.007 0.000 0.260 203 M C 2.255 178.583 176.300 0.046 0.000 1.068 203 M CA 2.120 57.476 55.300 0.094 0.000 1.109 203 M CB -0.593 32.081 32.600 0.122 0.000 1.342 203 M HN 0.417 nan 8.290 nan 0.000 0.405 204 E N -0.423 119.802 120.200 0.043 0.000 2.031 204 E HA -0.198 4.157 4.350 0.007 0.000 0.193 204 E C 2.067 178.648 176.600 -0.030 0.000 0.994 204 E CA 1.620 58.030 56.400 0.017 0.000 0.800 204 E CB -0.150 29.568 29.700 0.030 0.000 0.752 204 E HN 0.546 nan 8.360 nan 0.000 0.447 205 C N 0.684 119.953 119.300 -0.051 0.000 2.446 205 C HA -0.075 4.389 4.460 0.007 0.000 0.277 205 C C 2.907 177.817 174.990 -0.133 0.000 1.275 205 C CA 0.694 59.662 59.018 -0.083 0.000 1.727 205 C CB -1.004 26.688 27.740 -0.080 0.000 2.010 205 C HN 0.527 nan 8.230 nan 0.000 0.486 206 A N 0.536 123.261 122.820 -0.158 0.000 1.917 206 A HA -0.287 4.037 4.320 0.007 0.000 0.219 206 A C 1.780 179.038 177.584 -0.543 0.000 1.182 206 A CA 2.538 54.340 52.037 -0.390 0.000 0.633 206 A CB -0.777 18.090 19.000 -0.222 0.000 0.819 206 A HN 0.586 nan 8.150 nan 0.000 0.448 207 D N -0.634 119.643 120.400 -0.205 0.000 2.084 207 D HA -0.020 4.625 4.640 0.007 0.000 0.194 207 D C 2.236 178.500 176.300 -0.059 0.000 0.990 207 D CA 1.695 55.647 54.000 -0.080 0.000 0.826 207 D CB -0.232 40.566 40.800 -0.004 0.000 0.971 207 D HN 0.374 nan 8.370 nan 0.000 0.453 208 A N 0.703 123.483 122.820 -0.067 0.000 1.859 208 A HA -0.121 4.203 4.320 0.007 0.000 0.217 208 A C 2.367 179.929 177.584 -0.037 0.000 1.198 208 A CA 2.801 54.814 52.037 -0.041 0.000 0.629 208 A CB -1.351 17.620 19.000 -0.049 0.000 0.830 208 A HN 0.296 nan 8.150 nan 0.000 0.446 209 A N -0.780 121.994 122.820 -0.078 0.000 1.892 209 A HA -0.263 4.061 4.320 0.007 0.000 0.218 209 A C 1.927 179.548 177.584 0.062 0.000 1.188 209 A CA 1.917 53.932 52.037 -0.035 0.000 0.631 209 A CB -1.252 17.717 19.000 -0.052 0.000 0.822 209 A HN 0.801 nan 8.150 nan 0.000 0.447 210 H N -1.330 117.739 119.070 -0.002 0.000 2.421 210 H HA -0.071 4.489 4.556 0.007 0.000 0.298 210 H C 2.370 177.696 175.328 -0.003 0.000 1.087 210 H CA 0.233 56.283 56.048 0.002 0.000 1.330 210 H CB -0.068 29.721 29.762 0.045 0.000 1.388 210 H HN 0.566 nan 8.280 nan 0.000 0.526 211 G N 0.837 109.709 108.800 0.120 0.000 2.422 211 G HA2 -0.187 3.778 3.960 0.007 0.000 0.218 211 G HA3 -0.187 3.778 3.960 0.007 0.000 0.218 211 G C 1.336 176.259 174.900 0.039 0.000 1.146 211 G CA 0.416 45.556 45.100 0.066 0.000 0.769 211 G HN 0.266 nan 8.290 nan 0.000 0.547 212 L N 0.349 121.587 121.223 0.026 0.000 2.645 212 L HA 0.303 4.647 4.340 0.007 0.000 0.234 212 L C 1.879 178.744 176.870 -0.007 0.000 1.165 212 L CA 0.365 55.209 54.840 0.006 0.000 0.944 212 L CB -0.419 41.637 42.059 -0.004 0.000 1.149 212 L HN 0.374 nan 8.230 nan 0.000 0.446 213 K N 0.015 120.412 120.400 -0.005 0.000 3.129 213 K HA -0.150 4.174 4.320 0.007 0.000 0.273 213 K C 0.477 176.976 176.600 -0.168 0.000 1.123 213 K CA 0.884 57.142 56.287 -0.049 0.000 0.800 213 K CB -2.757 29.732 32.500 -0.018 0.000 1.238 213 K HN 0.614 nan 8.250 nan 0.000 0.492 214 G N -1.416 107.284 108.800 -0.167 0.000 2.795 214 G HA2 0.778 4.743 3.960 0.007 0.000 0.267 214 G HA3 0.778 4.743 3.960 0.007 0.000 0.267 214 G C -0.383 174.272 174.900 -0.409 0.000 1.362 214 G CA -0.101 44.828 45.100 -0.284 0.000 1.048 214 G HN 0.643 nan 8.290 nan 0.000 0.547 215 H N -1.462 117.695 119.070 0.146 0.000 2.949 215 H HA 0.563 5.123 4.556 0.007 0.000 0.356 215 H C -0.496 174.876 175.328 0.072 0.000 1.212 215 H CA -0.304 55.824 56.048 0.134 0.000 1.136 215 H CB 2.055 31.850 29.762 0.056 0.000 1.869 215 H HN 0.686 nan 8.280 nan 0.000 0.556 216 I N -1.311 119.393 120.570 0.223 0.000 3.042 216 I HA 0.636 4.810 4.170 0.007 0.000 0.310 216 I C -1.116 175.083 176.117 0.137 0.000 1.117 216 I CA -1.098 60.265 61.300 0.104 0.000 1.003 216 I CB 2.641 40.658 38.000 0.029 0.000 1.228 216 I HN 0.332 nan 8.210 nan 0.000 0.443 217 I N 2.193 122.796 120.570 0.055 0.000 2.466 217 I HA 0.249 4.424 4.170 0.007 0.000 0.289 217 I C -0.130 175.996 176.117 0.016 0.000 1.026 217 I CA -0.584 60.744 61.300 0.047 0.000 1.078 217 I CB 2.095 40.056 38.000 -0.065 0.000 1.249 217 I HN 0.669 nan 8.210 nan 0.000 0.429 218 S N 4.371 120.081 115.700 0.017 0.000 2.414 218 S HA 0.099 4.574 4.470 0.007 0.000 0.290 218 S C -0.455 174.151 174.600 0.009 0.000 1.160 218 S CA -0.325 57.888 58.200 0.022 0.000 1.069 218 S CB -0.172 63.044 63.200 0.027 0.000 1.012 218 S HN 0.504 nan 8.310 nan 0.000 0.510 219 D N 4.001 124.404 120.400 0.004 0.000 2.373 219 D HA 0.587 5.232 4.640 0.007 0.000 0.227 219 D C 0.568 176.875 176.300 0.012 0.000 1.091 219 D CA 1.125 55.122 54.000 -0.006 0.000 0.840 219 D CB 0.679 41.459 40.800 -0.032 0.000 1.060 219 D HN 0.911 nan 8.370 nan 0.000 0.502 220 G N 2.080 110.897 108.800 0.030 0.000 2.814 220 G HA2 0.311 4.275 3.960 0.007 0.000 0.677 220 G HA3 0.311 4.275 3.960 0.007 0.000 0.677 220 G C 0.775 175.722 174.900 0.078 0.000 1.429 220 G CA -0.027 45.101 45.100 0.046 0.000 0.868 220 G HN 1.499 nan 8.290 nan 0.000 0.553 221 G N -2.321 106.527 108.800 0.081 0.000 2.254 221 G HA2 -0.041 3.923 3.960 0.007 0.000 0.225 221 G HA3 -0.041 3.923 3.960 0.007 0.000 0.225 221 G C 0.867 175.917 174.900 0.250 0.000 1.003 221 G CA 0.803 45.972 45.100 0.115 0.000 0.622 221 G HN 1.991 nan 8.290 nan 0.000 0.507 222 C N 2.195 121.612 119.300 0.194 0.000 2.435 222 C HA 0.679 5.143 4.460 0.007 0.000 0.375 222 C C 1.740 176.755 174.990 0.041 0.000 1.281 222 C CA 0.491 59.575 59.018 0.110 0.000 1.963 222 C CB 1.154 28.895 27.740 0.003 0.000 2.490 222 C HN 0.756 nan 8.230 nan 0.000 0.557 223 S N -0.293 115.423 115.700 0.027 0.000 2.589 223 S HA 0.204 4.679 4.470 0.007 0.000 0.235 223 S C 0.239 174.826 174.600 -0.021 0.000 1.051 223 S CA -0.117 58.080 58.200 -0.005 0.000 0.978 223 S CB -0.217 62.986 63.200 0.005 0.000 0.929 223 S HN 0.919 nan 8.310 nan 0.000 0.523 224 C N -0.682 118.604 119.300 -0.024 0.000 3.171 224 C HA 0.696 5.161 4.460 0.007 0.000 0.308 224 C C -2.431 172.534 174.990 -0.042 0.000 1.334 224 C CA -1.796 57.204 59.018 -0.029 0.000 1.473 224 C CB 0.908 28.635 27.740 -0.022 0.000 1.866 224 C HN 0.011 nan 8.230 nan 0.000 0.465 225 P HA 0.001 nan 4.420 nan 0.000 0.216 225 P C 1.738 179.017 177.300 -0.035 0.000 1.150 225 P CA 2.650 65.737 63.100 -0.021 0.000 0.843 225 P CB -0.078 31.623 31.700 0.002 0.000 0.787 226 G N -0.160 108.618 108.800 -0.037 0.000 2.469 226 G HA2 -0.267 3.698 3.960 0.007 0.000 0.220 226 G HA3 -0.267 3.698 3.960 0.007 0.000 0.220 226 G C 1.245 176.068 174.900 -0.129 0.000 1.136 226 G CA 1.011 46.083 45.100 -0.046 0.000 0.759 226 G HN 0.207 nan 8.290 nan 0.000 0.562 227 D N 0.220 120.500 120.400 -0.199 0.000 2.117 227 D HA -0.075 4.570 4.640 0.007 0.000 0.198 227 D C 2.794 178.735 176.300 -0.597 0.000 0.982 227 D CA 0.774 54.480 54.000 -0.491 0.000 0.828 227 D CB -0.336 40.269 40.800 -0.326 0.000 0.967 227 D HN 0.231 nan 8.370 nan 0.000 0.464 228 V N 1.739 121.468 119.914 -0.308 0.000 2.343 228 V HA -0.229 3.895 4.120 0.007 0.000 0.247 228 V C 2.593 178.580 176.094 -0.178 0.000 1.051 228 V CA 1.745 63.880 62.300 -0.276 0.000 1.036 228 V CB -0.825 30.925 31.823 -0.121 0.000 0.654 228 V HN 0.157 nan 8.190 nan 0.000 0.451 229 A N -0.025 122.774 122.820 -0.035 0.000 1.858 229 A HA -0.251 4.073 4.320 0.007 0.000 0.216 229 A C 2.300 179.924 177.584 0.067 0.000 1.190 229 A CA 2.090 54.189 52.037 0.104 0.000 0.617 229 A CB -0.514 18.530 19.000 0.073 0.000 0.827 229 A HN 0.521 nan 8.150 nan 0.000 0.443 230 K N -0.334 120.033 120.400 -0.056 0.000 2.074 230 K HA -0.177 4.147 4.320 0.007 0.000 0.209 230 K C 2.296 178.922 176.600 0.042 0.000 1.048 230 K CA 1.328 57.640 56.287 0.042 0.000 0.926 230 K CB -0.385 31.989 32.500 -0.211 0.000 0.713 230 K HN 0.474 nan 8.250 nan 0.000 0.444 231 A N 0.871 123.521 122.820 -0.284 0.000 1.877 231 A HA -0.147 4.177 4.320 0.007 0.000 0.216 231 A C 2.023 179.628 177.584 0.036 0.000 1.186 231 A CA 1.285 53.246 52.037 -0.126 0.000 0.620 231 A CB -0.832 17.992 19.000 -0.293 0.000 0.822 231 A HN 0.237 nan 8.150 nan 0.000 0.443 232 F N 0.142 120.123 119.950 0.052 0.000 2.102 232 F HA -0.121 4.410 4.527 0.007 0.000 0.298 232 F C 2.722 178.578 175.800 0.093 0.000 1.105 232 F CA 0.872 58.914 58.000 0.069 0.000 1.239 232 F CB -0.517 38.503 39.000 0.034 0.000 0.991 232 F HN 0.348 nan 8.300 nan 0.000 0.474 233 G N -0.537 108.435 108.800 0.286 0.000 2.432 233 G HA2 -0.216 3.748 3.960 0.007 0.000 0.219 233 G HA3 -0.216 3.748 3.960 0.007 0.000 0.219 233 G C 1.706 176.728 174.900 0.203 0.000 1.135 233 G CA 0.681 45.867 45.100 0.143 0.000 0.767 233 G HN 0.443 nan 8.290 nan 0.000 0.550 234 A N -0.514 122.542 122.820 0.394 0.000 2.168 234 A HA 0.428 4.753 4.320 0.007 0.000 0.215 234 A C 2.048 179.800 177.584 0.279 0.000 1.152 234 A CA 1.607 53.911 52.037 0.445 0.000 0.716 234 A CB -0.340 18.907 19.000 0.411 0.000 0.794 234 A HN 1.569 nan 8.150 nan 0.000 0.465 235 G N -2.686 106.269 108.800 0.259 0.000 2.229 235 G HA2 0.196 4.160 3.960 0.007 0.000 0.189 235 G HA3 0.196 4.160 3.960 0.007 0.000 0.189 235 G C 0.403 175.474 174.900 0.285 0.000 1.000 235 G CA 0.034 45.296 45.100 0.269 0.000 0.663 235 G HN 1.481 nan 8.290 nan 0.000 0.493 236 A N 0.619 123.578 122.820 0.232 0.000 2.511 236 A HA 0.500 4.825 4.320 0.007 0.000 0.242 236 A C 1.195 178.963 177.584 0.307 0.000 1.069 236 A CA 1.037 53.190 52.037 0.193 0.000 0.763 236 A CB 0.261 19.298 19.000 0.061 0.000 1.001 236 A HN 0.244 nan 8.150 nan 0.000 0.498 237 D N 0.883 121.427 120.400 0.240 0.000 2.162 237 D HA 0.085 4.730 4.640 0.007 0.000 0.205 237 D C -0.288 176.003 176.300 -0.016 0.000 0.964 237 D CA 1.426 55.475 54.000 0.082 0.000 0.847 237 D CB 0.084 40.738 40.800 -0.244 0.000 0.988 237 D HN 0.536 nan 8.370 nan 0.000 0.480 238 F N 0.101 120.123 119.950 0.120 0.000 2.563 238 F HA 0.398 4.930 4.527 0.007 0.000 0.316 238 F C -0.103 175.642 175.800 -0.091 0.000 1.076 238 F CA -1.045 57.006 58.000 0.085 0.000 0.921 238 F CB 2.220 41.150 39.000 -0.116 0.000 1.209 238 F HN -0.426 nan 8.300 nan 0.000 0.462 239 V N 3.577 123.494 119.914 0.006 0.000 2.487 239 V HA 0.398 4.522 4.120 0.007 0.000 0.298 239 V C -0.456 175.620 176.094 -0.031 0.000 1.028 239 V CA -0.734 61.451 62.300 -0.191 0.000 0.860 239 V CB 1.799 33.297 31.823 -0.543 0.000 0.991 239 V HN 0.780 nan 8.190 nan 0.000 0.427 240 M N 6.237 125.822 119.600 -0.025 0.000 2.129 240 M HA 0.575 5.059 4.480 0.007 0.000 0.348 240 M C -1.491 174.810 176.300 0.003 0.000 1.116 240 M CA -0.454 54.843 55.300 -0.004 0.000 1.022 240 M CB 0.886 33.471 32.600 -0.023 0.000 1.599 240 M HN 0.521 nan 8.290 nan 0.000 0.449 241 L N 4.872 126.105 121.223 0.015 0.000 2.295 241 L HA 0.571 4.915 4.340 0.007 0.000 0.285 241 L C 0.698 177.590 176.870 0.036 0.000 1.035 241 L CA -0.425 54.424 54.840 0.014 0.000 0.806 241 L CB 1.427 43.486 42.059 -0.000 0.000 1.214 241 L HN 0.962 nan 8.230 nan 0.000 0.426 242 G N 1.292 110.125 108.800 0.055 0.000 2.534 242 G HA2 0.130 4.095 3.960 0.007 0.000 0.220 242 G HA3 0.130 4.095 3.960 0.007 0.000 0.220 242 G C 1.182 176.114 174.900 0.052 0.000 1.699 242 G CA 0.624 45.806 45.100 0.137 0.000 0.769 242 G HN 0.721 nan 8.290 nan 0.000 0.632 243 G N 0.944 109.689 108.800 -0.091 0.000 2.469 243 G HA2 -0.232 3.733 3.960 0.007 0.000 0.219 243 G HA3 -0.232 3.733 3.960 0.007 0.000 0.219 243 G C 1.854 176.570 174.900 -0.308 0.000 1.150 243 G CA 1.116 45.882 45.100 -0.557 0.000 0.763 243 G HN 0.342 nan 8.290 nan 0.000 0.561 244 M N -0.251 119.268 119.600 -0.134 0.000 2.435 244 M HA 0.057 4.541 4.480 0.007 0.000 0.262 244 M C 2.011 178.308 176.300 -0.006 0.000 1.065 244 M CA 0.964 56.224 55.300 -0.068 0.000 1.076 244 M CB -0.112 32.464 32.600 -0.041 0.000 1.403 244 M HN 0.201 nan 8.290 nan 0.000 0.454 245 L N -1.499 119.709 121.223 -0.024 0.000 2.609 245 L HA 0.277 4.621 4.340 0.007 0.000 0.230 245 L C 1.267 178.219 176.870 0.136 0.000 1.087 245 L CA -0.627 54.207 54.840 -0.010 0.000 0.874 245 L CB -0.158 41.870 42.059 -0.053 0.000 1.114 245 L HN 0.085 nan 8.230 nan 0.000 0.488 246 A N -0.010 122.823 122.820 0.022 0.000 2.409 246 A HA 0.397 4.722 4.320 0.007 0.000 0.246 246 A C 1.461 179.095 177.584 0.084 0.000 1.099 246 A CA 0.624 52.683 52.037 0.036 0.000 0.789 246 A CB -0.404 18.384 19.000 -0.353 0.000 1.053 246 A HN 0.512 nan 8.150 nan 0.000 0.503 247 G N -0.790 108.067 108.800 0.094 0.000 2.168 247 G HA2 -0.218 3.746 3.960 0.007 0.000 0.257 247 G HA3 -0.218 3.746 3.960 0.007 0.000 0.257 247 G C 0.087 174.934 174.900 -0.087 0.000 0.997 247 G CA 1.178 46.294 45.100 0.027 0.000 0.708 247 G HN 1.170 nan 8.290 nan 0.000 0.520 248 H N -0.983 118.110 119.070 0.039 0.000 2.649 248 H HA 0.694 5.254 4.556 0.007 0.000 0.337 248 H C 1.709 177.176 175.328 0.231 0.000 1.282 248 H CA 0.126 56.161 56.048 -0.021 0.000 1.333 248 H CB 0.978 30.719 29.762 -0.034 0.000 1.787 248 H HN 0.049 nan 8.280 nan 0.000 0.632 249 S N 0.206 116.141 115.700 0.393 0.000 2.344 249 S HA -0.164 4.310 4.470 0.007 0.000 0.217 249 S C 1.525 176.290 174.600 0.275 0.000 1.033 249 S CA 1.657 60.105 58.200 0.412 0.000 1.017 249 S CB -0.253 63.147 63.200 0.334 0.000 0.941 249 S HN 0.614 nan 8.310 nan 0.000 0.430 250 E N 1.565 121.900 120.200 0.225 0.000 2.396 250 E HA 0.036 4.390 4.350 0.007 0.000 0.200 250 E C 0.958 177.656 176.600 0.163 0.000 1.023 250 E CA 0.134 56.637 56.400 0.172 0.000 0.857 250 E CB -0.127 29.653 29.700 0.133 0.000 0.775 250 E HN 0.219 nan 8.360 nan 0.000 0.525 251 S N -0.859 114.962 115.700 0.201 0.000 2.634 251 S HA 0.467 4.942 4.470 0.007 0.000 0.261 251 S C 0.817 175.517 174.600 0.166 0.000 1.271 251 S CA -0.309 58.002 58.200 0.184 0.000 0.985 251 S CB 0.722 64.065 63.200 0.238 0.000 0.968 251 S HN 0.224 nan 8.310 nan 0.000 0.568 252 G N -0.054 108.829 108.800 0.137 0.000 2.975 252 G HA2 0.560 4.524 3.960 0.007 0.000 0.159 252 G HA3 0.560 4.524 3.960 0.007 0.000 0.159 252 G C 0.544 175.533 174.900 0.148 0.000 1.525 252 G CA -0.043 45.122 45.100 0.109 0.000 1.075 252 G HN 1.669 nan 8.290 nan 0.000 0.574 253 G N -2.786 106.115 108.800 0.168 0.000 2.825 253 G HA2 0.420 4.385 3.960 0.007 0.000 0.684 253 G HA3 0.420 4.385 3.960 0.007 0.000 0.684 253 G C -0.105 174.882 174.900 0.145 0.000 1.528 253 G CA 0.582 45.811 45.100 0.214 0.000 0.963 253 G HN 1.511 nan 8.290 nan 0.000 0.577 254 E N 1.113 121.386 120.200 0.121 0.000 2.194 254 E HA 0.595 4.949 4.350 0.007 0.000 0.284 254 E C 1.445 178.085 176.600 0.066 0.000 1.035 254 E CA -0.143 56.297 56.400 0.067 0.000 0.836 254 E CB 0.845 30.564 29.700 0.031 0.000 1.070 254 E HN 1.060 nan 8.360 nan 0.000 0.401 255 L N 1.828 123.069 121.223 0.030 0.000 3.097 255 L HA 0.028 4.372 4.340 0.007 0.000 0.268 255 L C 1.859 178.733 176.870 0.006 0.000 1.180 255 L CA 0.135 54.973 54.840 -0.003 0.000 0.996 255 L CB -1.335 40.673 42.059 -0.085 0.000 1.306 255 L HN 0.857 nan 8.230 nan 0.000 0.413 256 I N 0.401 120.986 120.570 0.025 0.000 3.524 256 I HA 0.118 4.293 4.170 0.007 0.000 0.330 256 I C 1.254 177.344 176.117 -0.044 0.000 1.130 256 I CA 0.573 61.865 61.300 -0.013 0.000 2.562 256 I CB -1.923 36.067 38.000 -0.017 0.000 1.782 256 I HN 0.543 nan 8.210 nan 0.000 1.224 257 E N 3.856 124.036 120.200 -0.034 0.000 2.436 257 E HA 0.559 4.913 4.350 0.007 0.000 0.262 257 E C 0.400 176.915 176.600 -0.142 0.000 1.063 257 E CA 0.203 56.584 56.400 -0.031 0.000 0.944 257 E CB 0.433 30.127 29.700 -0.010 0.000 0.950 257 E HN 1.046 nan 8.360 nan 0.000 0.444 258 R N 0.800 121.190 120.500 -0.184 0.000 2.522 258 R HA 0.299 4.644 4.340 0.007 0.000 0.273 258 R C -1.319 174.926 176.300 -0.091 0.000 1.133 258 R CA -0.131 55.830 56.100 -0.233 0.000 0.969 258 R CB 1.060 31.061 30.300 -0.498 0.000 1.235 258 R HN 0.727 nan 8.270 nan 0.000 0.433 259 D N 3.319 123.692 120.400 -0.046 0.000 2.699 259 D HA -0.166 4.478 4.640 0.007 0.000 0.239 259 D C 0.502 176.825 176.300 0.039 0.000 1.136 259 D CA 1.749 55.749 54.000 0.002 0.000 0.668 259 D CB -1.189 39.619 40.800 0.013 0.000 1.060 259 D HN 1.106 nan 8.370 nan 0.000 0.429 260 G N 0.136 108.956 108.800 0.033 0.000 2.249 260 G HA2 -0.350 3.614 3.960 0.007 0.000 0.273 260 G HA3 -0.350 3.614 3.960 0.007 0.000 0.273 260 G C 0.014 174.966 174.900 0.087 0.000 1.036 260 G CA 0.876 46.004 45.100 0.047 0.000 0.824 260 G HN 0.541 nan 8.290 nan 0.000 0.504 261 K N -0.303 120.182 120.400 0.141 0.000 2.578 261 K HA 0.636 4.960 4.320 0.007 0.000 0.250 261 K C 0.014 176.831 176.600 0.362 0.000 0.955 261 K CA -0.291 56.153 56.287 0.262 0.000 0.825 261 K CB 1.656 34.428 32.500 0.453 0.000 1.151 261 K HN 0.360 nan 8.250 nan 0.000 0.432 262 K N 3.194 123.753 120.400 0.265 0.000 2.316 262 K HA 0.239 4.563 4.320 0.007 0.000 0.289 262 K C -0.912 175.921 176.600 0.388 0.000 1.070 262 K CA 0.156 56.589 56.287 0.243 0.000 0.928 262 K CB -0.098 32.441 32.500 0.065 0.000 1.039 262 K HN 0.376 nan 8.250 nan 0.000 0.480 263 Y N 0.662 120.993 120.300 0.051 0.000 2.679 263 Y HA 0.708 5.262 4.550 0.007 0.000 0.331 263 Y C 0.558 176.512 175.900 0.089 0.000 1.183 263 Y CA -1.320 56.826 58.100 0.078 0.000 1.290 263 Y CB 1.651 40.141 38.460 0.050 0.000 1.489 263 Y HN 0.477 nan 8.280 nan 0.000 0.583 264 K N 0.231 120.806 120.400 0.292 0.000 2.557 264 K HA 0.603 4.927 4.320 0.007 0.000 0.261 264 K C -1.128 175.615 176.600 0.238 0.000 0.932 264 K CA -0.633 55.789 56.287 0.225 0.000 0.829 264 K CB 1.518 34.154 32.500 0.227 0.000 1.358 264 K HN 0.636 nan 8.250 nan 0.000 0.430 265 L N 1.737 123.101 121.223 0.234 0.000 2.436 265 L HA 0.689 5.033 4.340 0.007 0.000 0.265 265 L C -0.330 176.781 176.870 0.403 0.000 1.168 265 L CA 0.043 55.051 54.840 0.280 0.000 0.815 265 L CB -0.316 41.881 42.059 0.231 0.000 1.109 265 L HN 0.684 nan 8.230 nan 0.000 0.462 266 F N 4.356 124.434 119.950 0.214 0.000 2.831 266 F HA 0.651 5.182 4.527 0.007 0.000 0.346 266 F C -0.460 175.442 175.800 0.171 0.000 1.224 266 F CA -1.281 56.793 58.000 0.123 0.000 1.048 266 F CB 1.156 40.189 39.000 0.055 0.000 1.339 266 F HN 0.720 nan 8.300 nan 0.000 0.514 267 Y N 2.086 122.112 120.300 -0.456 0.000 2.805 267 Y HA 0.992 5.546 4.550 0.007 0.000 0.323 267 Y C -0.420 175.156 175.900 -0.539 0.000 1.279 267 Y CA -1.866 56.008 58.100 -0.378 0.000 1.103 267 Y CB 1.884 40.229 38.460 -0.192 0.000 1.324 267 Y HN 0.703 nan 8.280 nan 0.000 0.498 268 G N 0.588 109.135 108.800 -0.422 0.000 2.020 268 G HA2 0.424 4.388 3.960 0.007 0.000 0.304 268 G HA3 0.424 4.388 3.960 0.007 0.000 0.304 268 G C -0.657 174.131 174.900 -0.187 0.000 1.500 268 G CA -0.315 44.500 45.100 -0.475 0.000 1.120 268 G HN 0.863 nan 8.290 nan 0.000 0.555 269 M N 0.649 120.193 119.600 -0.094 0.000 2.845 269 M HA -0.255 4.229 4.480 0.007 0.000 0.161 269 M C 1.194 177.616 176.300 0.203 0.000 0.677 269 M CA 2.394 57.788 55.300 0.157 0.000 0.616 269 M CB -1.415 31.304 32.600 0.199 0.000 2.246 269 M HN 0.557 nan 8.290 nan 0.000 0.267 270 S N -0.414 115.337 115.700 0.086 0.000 3.082 270 S HA 0.287 4.762 4.470 0.007 0.000 0.253 270 S C 0.206 174.835 174.600 0.048 0.000 0.961 270 S CA 0.025 58.272 58.200 0.078 0.000 1.129 270 S CB 0.673 63.904 63.200 0.051 0.000 1.083 270 S HN 0.594 nan 8.310 nan 0.000 0.605 271 S N 0.881 116.619 115.700 0.064 0.000 2.738 271 S HA 0.711 5.186 4.470 0.007 0.000 0.284 271 S C 1.368 175.981 174.600 0.022 0.000 1.146 271 S CA -0.013 58.217 58.200 0.049 0.000 0.997 271 S CB 0.429 63.684 63.200 0.092 0.000 1.081 271 S HN 0.329 nan 8.310 nan 0.000 0.553 272 E N -0.124 120.069 120.200 -0.011 0.000 2.204 272 E HA -0.093 4.261 4.350 0.007 0.000 0.195 272 E C 1.694 178.250 176.600 -0.073 0.000 0.990 272 E CA 1.509 57.888 56.400 -0.035 0.000 0.821 272 E CB -0.695 28.980 29.700 -0.041 0.000 0.750 272 E HN 0.747 nan 8.360 nan 0.000 0.477 273 M N -0.720 118.797 119.600 -0.139 0.000 2.476 273 M HA 0.320 4.804 4.480 0.007 0.000 0.262 273 M C 2.403 178.606 176.300 -0.162 0.000 1.111 273 M CA 1.169 56.307 55.300 -0.270 0.000 1.127 273 M CB 0.275 32.480 32.600 -0.658 0.000 1.376 273 M HN 0.353 nan 8.290 nan 0.000 0.465 274 A N 0.706 123.526 122.820 -0.000 0.000 1.897 274 A HA -0.077 4.247 4.320 0.007 0.000 0.215 274 A C 2.026 179.649 177.584 0.065 0.000 1.181 274 A CA 1.373 53.472 52.037 0.105 0.000 0.620 274 A CB -0.509 18.573 19.000 0.137 0.000 0.821 274 A HN 0.568 nan 8.150 nan 0.000 0.443 275 M N -0.094 119.522 119.600 0.028 0.000 2.132 275 M HA -0.125 4.359 4.480 0.007 0.000 0.263 275 M C 2.667 178.967 176.300 -0.001 0.000 1.065 275 M CA 1.996 57.304 55.300 0.014 0.000 1.122 275 M CB -0.361 32.241 32.600 0.003 0.000 1.365 275 M HN 0.498 nan 8.290 nan 0.000 0.411 276 K N 1.046 121.432 120.400 -0.024 0.000 1.973 276 K HA -0.107 4.218 4.320 0.007 0.000 0.212 276 K C 2.129 178.717 176.600 -0.021 0.000 1.047 276 K CA 2.257 58.524 56.287 -0.034 0.000 0.937 276 K CB -1.703 30.759 32.500 -0.065 0.000 0.721 276 K HN 0.465 nan 8.250 nan 0.000 0.440 277 K N -0.587 119.799 120.400 -0.024 0.000 2.362 277 K HA 0.183 4.507 4.320 0.007 0.000 0.200 277 K C 1.406 178.045 176.600 0.065 0.000 1.046 277 K CA 1.356 57.648 56.287 0.009 0.000 0.952 277 K CB -1.541 30.953 32.500 -0.009 0.000 0.753 277 K HN 1.021 nan 8.250 nan 0.000 0.466 278 Y N -1.454 118.894 120.300 0.080 0.000 2.352 278 Y HA 0.635 5.189 4.550 0.007 0.000 0.326 278 Y C 1.848 177.743 175.900 -0.010 0.000 1.166 278 Y CA -1.316 56.819 58.100 0.057 0.000 1.182 278 Y CB 1.086 39.615 38.460 0.115 0.000 1.216 278 Y HN 0.345 nan 8.280 nan 0.000 0.474 279 A N 1.462 124.252 122.820 -0.050 0.000 2.076 279 A HA 0.387 4.711 4.320 0.007 0.000 0.220 279 A C 1.560 179.125 177.584 -0.032 0.000 1.160 279 A CA 1.775 53.789 52.037 -0.039 0.000 0.653 279 A CB -0.884 18.087 19.000 -0.049 0.000 0.801 279 A HN 2.870 nan 8.150 nan 0.000 0.455 280 G N -4.457 104.320 108.800 -0.039 0.000 2.379 280 G HA2 0.509 4.474 3.960 0.007 0.000 0.609 280 G HA3 0.509 4.474 3.960 0.007 0.000 0.609 280 G C 0.392 175.266 174.900 -0.045 0.000 1.484 280 G CA 0.151 45.233 45.100 -0.030 0.000 0.921 280 G HN 2.071 nan 8.290 nan 0.000 0.658 281 G N -1.601 107.178 108.800 -0.035 0.000 2.455 281 G HA2 0.254 4.218 3.960 0.007 0.000 0.169 281 G HA3 0.254 4.218 3.960 0.007 0.000 0.169 281 G C 0.648 175.503 174.900 -0.074 0.000 1.074 281 G CA 0.998 46.068 45.100 -0.049 0.000 0.796 281 G HN 2.354 nan 8.290 nan 0.000 0.489 282 V N -4.491 115.407 119.914 -0.027 0.000 3.400 282 V HA 0.687 4.811 4.120 0.007 0.000 0.281 282 V C 2.248 178.390 176.094 0.079 0.000 1.617 282 V CA 1.245 63.548 62.300 0.006 0.000 1.044 282 V CB -0.223 31.618 31.823 0.030 0.000 0.858 282 V HN 1.457 nan 8.190 nan 0.000 0.425 283 A N 1.163 124.007 122.820 0.041 0.000 1.948 283 A HA -0.134 4.190 4.320 0.007 0.000 0.220 283 A C 1.732 179.343 177.584 0.046 0.000 1.177 283 A CA 2.230 54.289 52.037 0.036 0.000 0.636 283 A CB -0.330 18.678 19.000 0.014 0.000 0.815 283 A HN 0.591 nan 8.150 nan 0.000 0.449 284 E N -1.808 118.425 120.200 0.055 0.000 2.496 284 E HA 0.119 4.473 4.350 0.007 0.000 0.202 284 E C 0.472 177.133 176.600 0.102 0.000 1.021 284 E CA -0.282 56.147 56.400 0.049 0.000 1.015 284 E CB -0.049 29.665 29.700 0.023 0.000 1.102 284 E HN 0.706 nan 8.360 nan 0.000 0.452 285 Y N 1.448 121.726 120.300 -0.037 0.000 2.243 285 Y HA 0.025 4.579 4.550 0.008 0.000 0.293 285 Y C 0.890 176.752 175.900 -0.064 0.000 1.124 285 Y CA 1.061 59.135 58.100 -0.043 0.000 1.159 285 Y CB 0.430 38.881 38.460 -0.016 0.000 1.008 285 Y HN -0.130 nan 8.280 nan 0.000 0.527 289 E N 1.266 121.460 120.200 -0.011 0.000 1.996 289 E HA 0.421 4.775 4.350 0.007 0.000 0.280 289 E C 0.816 177.413 176.600 -0.004 0.000 1.092 289 E CA -0.319 56.080 56.400 -0.002 0.000 0.862 289 E CB 0.549 30.249 29.700 -0.000 0.000 1.066 289 E HN 0.788 nan 8.360 nan 0.000 0.396 290 G N 2.608 111.403 108.800 -0.009 0.000 2.464 290 G HA2 0.135 4.099 3.960 0.007 0.000 0.231 290 G HA3 0.135 4.099 3.960 0.007 0.000 0.231 290 G C 0.160 175.064 174.900 0.006 0.000 1.267 290 G CA -0.305 44.784 45.100 -0.018 0.000 0.863 290 G HN 0.493 nan 8.290 nan 0.000 0.559 291 K N 0.225 120.634 120.400 0.016 0.000 2.205 291 K HA 0.738 5.063 4.320 0.007 0.000 0.279 291 K C 0.652 177.291 176.600 0.064 0.000 1.027 291 K CA 0.152 56.463 56.287 0.039 0.000 0.932 291 K CB 0.510 33.040 32.500 0.050 0.000 1.032 291 K HN 1.364 nan 8.250 nan 0.000 0.466 292 T N 1.441 116.037 114.554 0.070 0.000 3.176 292 T HA 0.551 4.905 4.350 0.007 0.000 0.301 292 T C 0.446 175.222 174.700 0.128 0.000 1.115 292 T CA 0.203 62.366 62.100 0.106 0.000 1.027 292 T CB -1.082 67.809 68.868 0.039 0.000 1.063 292 T HN 1.257 nan 8.240 nan 0.000 0.669 293 V N 0.973 121.003 119.914 0.193 0.000 3.134 293 V HA 0.970 5.095 4.120 0.007 0.000 0.313 293 V C 0.337 176.572 176.094 0.234 0.000 1.069 293 V CA -0.591 61.829 62.300 0.200 0.000 1.048 293 V CB 0.709 32.665 31.823 0.222 0.000 1.119 293 V HN 0.959 nan 8.190 nan 0.000 0.461 294 E N 0.880 121.200 120.200 0.201 0.000 2.179 294 E HA 0.803 5.157 4.350 0.007 0.000 0.275 294 E C -0.684 176.015 176.600 0.166 0.000 0.945 294 E CA -0.134 56.410 56.400 0.239 0.000 0.792 294 E CB 1.253 31.145 29.700 0.320 0.000 1.125 294 E HN 2.495 nan 8.360 nan 0.000 0.397 295 V N 2.070 122.056 119.914 0.120 0.000 2.443 295 V HA 0.686 4.810 4.120 0.007 0.000 0.293 295 V C -2.483 173.539 176.094 -0.121 0.000 1.021 295 V CA -2.465 59.808 62.300 -0.045 0.000 0.848 295 V CB 1.932 33.699 31.823 -0.094 0.000 0.998 295 V HN 0.609 nan 8.190 nan 0.000 0.424 296 P HA -0.017 nan 4.420 nan 0.000 0.262 296 P C -0.344 176.843 177.300 -0.187 0.000 1.182 296 P CA 0.285 63.128 63.100 -0.428 0.000 0.761 296 P CB 0.431 31.844 31.700 -0.478 0.000 0.795 297 F N 4.420 124.247 119.950 -0.204 0.000 2.593 297 F HA -0.060 4.472 4.527 0.008 0.000 0.393 297 F C 1.288 176.956 175.800 -0.221 0.000 1.037 297 F CA 0.502 58.410 58.000 -0.152 0.000 1.195 297 F CB 0.258 39.220 39.000 -0.062 0.000 1.034 297 F HN 0.281 nan 8.300 nan 0.000 0.552 298 K N 4.485 124.313 120.400 -0.952 0.000 2.367 298 K HA 0.337 4.661 4.320 0.007 0.000 0.194 298 K C 1.270 177.245 176.600 -1.043 0.000 1.027 298 K CA 0.368 56.087 56.287 -0.947 0.000 1.075 298 K CB 0.010 31.825 32.500 -1.141 0.000 0.845 298 K HN 0.987 nan 8.250 nan 0.000 0.529 299 G N 1.865 109.644 108.800 -1.702 0.000 2.520 299 G HA2 -0.235 3.730 3.960 0.007 0.000 0.248 299 G HA3 -0.235 3.730 3.960 0.007 0.000 0.248 299 G C -1.170 173.546 174.900 -0.308 0.000 1.161 299 G CA -0.302 44.216 45.100 -0.970 0.000 0.946 299 G HN 0.222 nan 8.290 nan 0.000 0.565 300 D N 0.928 121.296 120.400 -0.054 0.000 2.264 300 D HA 0.470 5.115 4.640 0.007 0.000 0.250 300 D C 1.770 178.273 176.300 0.338 0.000 1.113 300 D CA 0.126 54.257 54.000 0.219 0.000 0.871 300 D CB 1.587 42.599 40.800 0.353 0.000 1.167 300 D HN 0.382 nan 8.370 nan 0.000 0.447 301 V N 2.413 122.430 119.914 0.171 0.000 2.392 301 V HA -0.289 3.836 4.120 0.007 0.000 0.249 301 V C 2.298 178.370 176.094 -0.036 0.000 1.059 301 V CA 1.893 64.072 62.300 -0.202 0.000 1.051 301 V CB -0.584 31.068 31.823 -0.285 0.000 0.658 301 V HN 0.623 nan 8.190 nan 0.000 0.455 302 E N 1.099 121.355 120.200 0.094 0.000 2.149 302 E HA -0.332 4.022 4.350 0.007 0.000 0.215 302 E C 1.882 178.465 176.600 -0.028 0.000 1.055 302 E CA 2.782 59.227 56.400 0.075 0.000 0.870 302 E CB -0.453 29.317 29.700 0.117 0.000 0.764 302 E HN 0.800 nan 8.360 nan 0.000 0.463 303 H N -0.857 118.206 119.070 -0.012 0.000 2.276 303 H HA 0.050 4.610 4.556 0.007 0.000 0.301 303 H C 2.305 177.592 175.328 -0.068 0.000 1.073 303 H CA 1.848 57.884 56.048 -0.020 0.000 1.311 303 H CB -1.003 28.761 29.762 0.003 0.000 1.379 303 H HN 0.160 nan 8.280 nan 0.000 0.494 304 T N 1.692 116.314 114.554 0.113 0.000 2.685 304 T HA -0.156 4.198 4.350 0.007 0.000 0.268 304 T C 1.945 176.587 174.700 -0.097 0.000 1.034 304 T CA 1.448 63.562 62.100 0.022 0.000 1.149 304 T CB -0.224 68.680 68.868 0.060 0.000 0.860 304 T HN 0.137 nan 8.240 nan 0.000 0.449 305 I N 1.115 121.551 120.570 -0.223 0.000 2.179 305 I HA -0.083 4.091 4.170 0.007 0.000 0.242 305 I C 2.486 178.402 176.117 -0.334 0.000 1.088 305 I CA 1.375 62.455 61.300 -0.366 0.000 1.357 305 I CB -1.074 36.484 38.000 -0.737 0.000 1.051 305 I HN 0.251 nan 8.210 nan 0.000 0.409 306 R N 0.358 120.670 120.500 -0.313 0.000 2.120 306 R HA -0.208 4.136 4.340 0.007 0.000 0.234 306 R C 1.851 178.121 176.300 -0.050 0.000 1.123 306 R CA 1.660 57.679 56.100 -0.134 0.000 0.975 306 R CB -0.348 29.930 30.300 -0.036 0.000 0.866 306 R HN 0.386 nan 8.270 nan 0.000 0.446 307 D N 0.337 120.713 120.400 -0.040 0.000 2.149 307 D HA -0.049 4.595 4.640 0.007 0.000 0.201 307 D C 1.758 178.053 176.300 -0.009 0.000 0.972 307 D CA 0.815 54.810 54.000 -0.007 0.000 0.835 307 D CB 0.185 40.989 40.800 0.007 0.000 0.966 307 D HN 0.098 nan 8.370 nan 0.000 0.476 308 I N 0.051 120.604 120.570 -0.029 0.000 2.162 308 I HA -0.203 3.971 4.170 0.007 0.000 0.238 308 I C 2.246 178.371 176.117 0.013 0.000 1.076 308 I CA 0.651 61.946 61.300 -0.009 0.000 1.353 308 I CB -0.300 37.688 38.000 -0.019 0.000 1.063 308 I HN 0.068 nan 8.210 nan 0.000 0.408 309 L N 0.698 121.919 121.223 -0.004 0.000 2.081 309 L HA -0.184 4.161 4.340 0.007 0.000 0.212 309 L C 2.676 179.562 176.870 0.026 0.000 1.080 309 L CA 1.605 56.458 54.840 0.022 0.000 0.754 309 L CB -1.404 40.666 42.059 0.018 0.000 0.893 309 L HN 0.372 nan 8.230 nan 0.000 0.433 310 G N -0.037 108.773 108.800 0.018 0.000 2.421 310 G HA2 -0.189 3.775 3.960 0.007 0.000 0.216 310 G HA3 -0.189 3.775 3.960 0.007 0.000 0.216 310 G C 1.601 176.521 174.900 0.033 0.000 1.171 310 G CA 0.767 45.882 45.100 0.024 0.000 0.775 310 G HN 0.476 nan 8.290 nan 0.000 0.543 311 G N 1.130 109.952 108.800 0.036 0.000 2.418 311 G HA2 -0.168 3.797 3.960 0.007 0.000 0.217 311 G HA3 -0.168 3.797 3.960 0.007 0.000 0.217 311 G C 1.673 176.610 174.900 0.063 0.000 1.158 311 G CA 0.954 46.084 45.100 0.050 0.000 0.771 311 G HN 0.322 nan 8.290 nan 0.000 0.545 312 I N 0.649 121.257 120.570 0.063 0.000 2.286 312 I HA -0.099 4.075 4.170 0.007 0.000 0.248 312 I C 2.721 178.864 176.117 0.043 0.000 1.115 312 I CA 0.981 62.324 61.300 0.073 0.000 1.392 312 I CB -1.026 37.025 38.000 0.085 0.000 1.065 312 I HN 0.183 nan 8.210 nan 0.000 0.418 313 R N 0.532 121.049 120.500 0.029 0.000 2.081 313 R HA -0.121 4.224 4.340 0.007 0.000 0.235 313 R C 2.545 178.857 176.300 0.021 0.000 1.131 313 R CA 1.754 57.861 56.100 0.012 0.000 0.960 313 R CB -0.098 30.206 30.300 0.007 0.000 0.856 313 R HN 0.315 nan 8.270 nan 0.000 0.436 314 S N -0.251 115.477 115.700 0.047 0.000 2.368 314 S HA -0.113 4.361 4.470 0.007 0.000 0.224 314 S C 1.908 176.612 174.600 0.174 0.000 1.029 314 S CA 1.742 59.985 58.200 0.072 0.000 0.988 314 S CB -0.282 62.993 63.200 0.124 0.000 0.838 314 S HN 0.393 nan 8.310 nan 0.000 0.462 315 T N 1.716 116.371 114.554 0.167 0.000 2.699 315 T HA -0.179 4.176 4.350 0.007 0.000 0.268 315 T C 2.036 176.813 174.700 0.128 0.000 1.036 315 T CA 1.595 63.792 62.100 0.163 0.000 1.147 315 T CB -0.744 68.182 68.868 0.097 0.000 0.862 315 T HN 0.475 nan 8.240 nan 0.000 0.446 316 C N 1.323 120.663 119.300 0.066 0.000 2.446 316 C HA -0.054 4.410 4.460 0.007 0.000 0.277 316 C C 3.093 178.100 174.990 0.028 0.000 1.275 316 C CA 0.903 59.937 59.018 0.027 0.000 1.727 316 C CB -1.480 26.253 27.740 -0.011 0.000 2.010 316 C HN 0.588 nan 8.230 nan 0.000 0.486 317 T N -0.082 114.479 114.554 0.012 0.000 2.652 317 T HA -0.233 4.121 4.350 0.007 0.000 0.267 317 T C 1.540 176.233 174.700 -0.013 0.000 1.039 317 T CA 1.820 63.895 62.100 -0.040 0.000 1.153 317 T CB -0.571 68.223 68.868 -0.122 0.000 0.863 317 T HN 0.606 nan 8.240 nan 0.000 0.428 318 Y N 0.386 120.679 120.300 -0.012 0.000 2.207 318 Y HA -0.137 4.417 4.550 0.007 0.000 0.287 318 Y C 2.440 178.331 175.900 -0.016 0.000 1.156 318 Y CA 0.554 58.648 58.100 -0.010 0.000 1.182 318 Y CB -0.015 38.442 38.460 -0.005 0.000 0.979 318 Y HN 0.036 nan 8.280 nan 0.000 0.521 319 V N -1.789 118.212 119.914 0.145 0.000 3.471 319 V HA 0.164 4.288 4.120 0.007 0.000 0.258 319 V C 1.421 177.531 176.094 0.027 0.000 1.192 319 V CA 1.104 63.440 62.300 0.060 0.000 1.116 319 V CB 0.090 31.926 31.823 0.021 0.000 0.792 319 V HN 0.583 nan 8.190 nan 0.000 0.459 320 G N 0.458 109.271 108.800 0.021 0.000 2.134 320 G HA2 -0.075 3.889 3.960 0.007 0.000 0.209 320 G HA3 -0.075 3.889 3.960 0.007 0.000 0.209 320 G C 0.114 175.007 174.900 -0.012 0.000 0.993 320 G CA -0.008 45.092 45.100 0.000 0.000 0.669 320 G HN 0.976 nan 8.290 nan 0.000 0.519 321 A N 0.030 122.842 122.820 -0.014 0.000 2.252 321 A HA 0.876 5.200 4.320 0.007 0.000 0.309 321 A C 1.266 178.829 177.584 -0.034 0.000 1.285 321 A CA 0.846 52.866 52.037 -0.027 0.000 0.900 321 A CB 1.026 20.007 19.000 -0.032 0.000 1.157 321 A HN 1.685 nan 8.150 nan 0.000 0.536 322 A N 3.063 125.860 122.820 -0.038 0.000 2.119 322 A HA 0.205 4.530 4.320 0.007 0.000 0.216 322 A C 0.841 178.393 177.584 -0.054 0.000 1.152 322 A CA 1.024 53.036 52.037 -0.042 0.000 0.708 322 A CB -0.134 18.843 19.000 -0.038 0.000 0.805 322 A HN 0.760 nan 8.150 nan 0.000 0.460 323 K N -2.006 118.355 120.400 -0.065 0.000 2.532 323 K HA 0.494 4.819 4.320 0.007 0.000 0.265 323 K C -0.140 176.395 176.600 -0.109 0.000 0.948 323 K CA -0.940 55.294 56.287 -0.088 0.000 0.842 323 K CB 1.209 33.655 32.500 -0.090 0.000 1.392 323 K HN -0.136 nan 8.250 nan 0.000 0.436 324 L N 2.422 123.551 121.223 -0.156 0.000 2.089 324 L HA -0.198 4.146 4.340 0.007 0.000 0.213 324 L C 2.302 179.074 176.870 -0.163 0.000 1.079 324 L CA 1.971 56.682 54.840 -0.215 0.000 0.758 324 L CB -0.512 41.332 42.059 -0.357 0.000 0.891 324 L HN 0.889 nan 8.230 nan 0.000 0.433 325 K N -0.386 119.927 120.400 -0.145 0.000 2.173 325 K HA -0.241 4.084 4.320 0.007 0.000 0.207 325 K C 1.663 178.229 176.600 -0.056 0.000 1.046 325 K CA 2.087 58.315 56.287 -0.098 0.000 0.929 325 K CB -0.094 32.340 32.500 -0.108 0.000 0.720 325 K HN 0.574 nan 8.250 nan 0.000 0.453 326 E N 0.325 120.489 120.200 -0.060 0.000 2.385 326 E HA -0.100 4.255 4.350 0.007 0.000 0.194 326 E C 1.774 178.355 176.600 -0.032 0.000 1.013 326 E CA 0.045 56.422 56.400 -0.039 0.000 0.866 326 E CB 0.024 29.701 29.700 -0.039 0.000 0.832 326 E HN 0.163 nan 8.360 nan 0.000 0.500 327 L N 1.858 123.058 121.223 -0.040 0.000 1.978 327 L HA -0.289 4.055 4.340 0.007 0.000 0.218 327 L C 2.438 179.297 176.870 -0.018 0.000 1.075 327 L CA 2.586 57.410 54.840 -0.026 0.000 0.767 327 L CB -0.942 41.103 42.059 -0.023 0.000 0.890 327 L HN 0.149 nan 8.230 nan 0.000 0.434 328 S N -0.809 114.900 115.700 0.017 0.000 2.368 328 S HA -0.227 4.248 4.470 0.007 0.000 0.225 328 S C 2.101 176.698 174.600 -0.006 0.000 1.030 328 S CA 1.096 59.307 58.200 0.020 0.000 0.999 328 S CB -0.718 62.541 63.200 0.098 0.000 0.844 328 S HN 0.552 nan 8.310 nan 0.000 0.459 329 R N 1.111 121.613 120.500 0.004 0.000 2.117 329 R HA 0.016 4.360 4.340 0.007 0.000 0.243 329 R C 2.078 178.366 176.300 -0.020 0.000 1.143 329 R CA 1.682 57.782 56.100 -0.001 0.000 0.968 329 R CB -0.270 30.028 30.300 -0.003 0.000 0.863 329 R HN 0.464 nan 8.270 nan 0.000 0.444 330 R N -0.216 120.264 120.500 -0.035 0.000 2.427 330 R HA 0.123 4.467 4.340 0.007 0.000 0.262 330 R C -0.237 176.013 176.300 -0.083 0.000 0.943 330 R CA 0.009 56.082 56.100 -0.045 0.000 1.081 330 R CB 0.927 31.207 30.300 -0.033 0.000 1.166 330 R HN -0.029 nan 8.270 nan 0.000 0.534 331 T N 0.936 115.413 114.554 -0.129 0.000 2.817 331 T HA 0.210 4.564 4.350 0.007 0.000 0.293 331 T C -0.047 174.484 174.700 -0.282 0.000 0.964 331 T CA 0.245 62.187 62.100 -0.264 0.000 1.085 331 T CB 1.650 70.267 68.868 -0.418 0.000 0.921 331 T HN -0.089 nan 8.240 nan 0.000 0.502 332 T N 4.309 118.695 114.554 -0.280 0.000 2.864 332 T HA 0.430 4.785 4.350 0.007 0.000 0.299 332 T C -0.680 173.933 174.700 -0.145 0.000 1.011 332 T CA -0.485 61.520 62.100 -0.159 0.000 0.975 332 T CB 0.092 68.924 68.868 -0.060 0.000 0.962 332 T HN 0.291 nan 8.240 nan 0.000 0.448 333 F N 3.065 123.032 119.950 0.029 0.000 2.410 333 F HA 0.506 5.037 4.527 0.007 0.000 0.348 333 F C 0.384 176.196 175.800 0.019 0.000 1.106 333 F CA -1.297 56.719 58.000 0.027 0.000 1.163 333 F CB 0.442 39.466 39.000 0.041 0.000 1.129 333 F HN 0.329 nan 8.300 nan 0.000 0.516 334 I N 3.947 124.655 120.570 0.230 0.000 2.437 334 I HA 0.350 4.525 4.170 0.007 0.000 0.298 334 I C 0.053 176.230 176.117 0.099 0.000 0.984 334 I CA -0.742 60.630 61.300 0.120 0.000 1.214 334 I CB 1.290 39.334 38.000 0.073 0.000 1.365 334 I HN 0.412 nan 8.210 nan 0.000 0.469 335 R N 4.325 124.862 120.500 0.060 0.000 2.265 335 R HA 0.582 4.927 4.340 0.007 0.000 0.319 335 R C -1.024 175.287 176.300 0.019 0.000 1.006 335 R CA -0.770 55.348 56.100 0.030 0.000 0.880 335 R CB 1.349 31.660 30.300 0.018 0.000 1.077 335 R HN 0.310 nan 8.270 nan 0.000 0.454 336 V N 2.561 122.480 119.914 0.009 0.000 2.539 336 V HA 0.198 4.322 4.120 0.007 0.000 0.292 336 V C 1.635 177.727 176.094 -0.004 0.000 1.045 336 V CA 0.384 62.687 62.300 0.004 0.000 0.945 336 V CB 1.388 33.213 31.823 0.004 0.000 0.993 336 V HN 1.051 nan 8.190 nan 0.000 0.464 337 T N 2.301 116.853 114.554 -0.003 0.000 2.777 337 T HA 0.364 4.719 4.350 0.007 0.000 0.266 337 T C 0.728 175.422 174.700 -0.010 0.000 1.040 337 T CA 2.447 64.543 62.100 -0.007 0.000 1.141 337 T CB -0.072 68.794 68.868 -0.005 0.000 0.868 337 T HN 1.241 nan 8.240 nan 0.000 0.444 338 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 338 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 338 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 338 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 338 Q HN 0.000 nan 8.270 nan 0.000 0.481