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_C 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 SEMAMKKYXX XXXXXXXXXG 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 P HA 0.520 nan 4.420 nan 0.000 0.271 2 P C -1.087 176.207 177.300 -0.010 0.000 1.216 2 P CA 0.203 63.296 63.100 -0.011 0.000 0.776 2 P CB 0.320 32.012 31.700 -0.014 0.000 0.881 3 H N 0.188 119.253 119.070 -0.009 0.000 2.731 3 H HA 0.698 5.255 4.556 0.001 0.000 0.368 3 H C -0.375 174.946 175.328 -0.011 0.000 1.168 3 H CA -1.010 55.033 56.048 -0.008 0.000 1.181 3 H CB 1.436 31.195 29.762 -0.004 0.000 1.743 3 H HN 0.573 nan 8.280 nan 0.000 0.547 4 I N 1.863 122.425 120.570 -0.012 0.000 2.377 4 I HA 0.171 4.341 4.170 0.001 0.000 0.293 4 I C -0.377 175.731 176.117 -0.015 0.000 0.987 4 I CA -0.746 60.543 61.300 -0.018 0.000 1.185 4 I CB 1.832 39.819 38.000 -0.021 0.000 1.341 4 I HN 0.692 nan 8.210 nan 0.000 0.455 5 D N 5.362 125.751 120.400 -0.018 0.000 2.371 5 D HA 0.053 4.693 4.640 0.001 0.000 0.256 5 D C 0.821 177.108 176.300 -0.022 0.000 1.193 5 D CA 0.327 54.318 54.000 -0.014 0.000 0.881 5 D CB 0.760 41.552 40.800 -0.013 0.000 1.143 5 D HN 0.547 nan 8.370 nan 0.000 0.473 6 N N 2.640 121.332 118.700 -0.013 0.000 2.043 6 N HA -0.204 4.536 4.740 0.001 0.000 0.193 6 N C 0.266 175.764 175.510 -0.021 0.000 1.037 6 N CA 0.626 53.667 53.050 -0.015 0.000 0.851 6 N CB -0.038 38.446 38.487 -0.007 0.000 1.027 6 N HN 0.502 nan 8.380 nan 0.000 0.422 7 D N 1.177 121.567 120.400 -0.016 0.000 2.434 7 D HA 0.035 4.676 4.640 0.001 0.000 0.252 7 D C -0.840 175.432 176.300 -0.046 0.000 1.185 7 D CA -0.043 53.945 54.000 -0.021 0.000 0.886 7 D CB 0.709 41.506 40.800 -0.005 0.000 1.148 7 D HN -0.200 nan 8.370 nan 0.000 0.483 8 V N 4.950 124.833 119.914 -0.052 0.000 2.470 8 V HA 0.100 4.220 4.120 0.001 0.000 0.276 8 V C 0.485 176.518 176.094 -0.102 0.000 1.040 8 V CA -0.340 61.913 62.300 -0.079 0.000 1.008 8 V CB 0.902 32.686 31.823 -0.065 0.000 0.990 8 V HN 0.476 nan 8.190 nan 0.000 0.477 9 K N 5.191 125.493 120.400 -0.165 0.000 2.322 9 K HA 0.542 4.862 4.320 0.001 0.000 0.283 9 K C -0.641 175.852 176.600 -0.178 0.000 1.042 9 K CA -0.222 55.939 56.287 -0.211 0.000 0.958 9 K CB 0.689 32.929 32.500 -0.433 0.000 0.984 9 K HN 0.495 nan 8.250 nan 0.000 0.473 10 L N -0.209 120.927 121.223 -0.145 0.000 2.333 10 L HA 0.633 4.974 4.340 0.001 0.000 0.269 10 L C 0.137 176.903 176.870 -0.173 0.000 1.010 10 L CA -0.649 54.107 54.840 -0.140 0.000 0.818 10 L CB 1.107 43.101 42.059 -0.109 0.000 1.306 10 L HN 0.348 nan 8.230 nan 0.000 0.430 11 D N 0.004 120.296 120.400 -0.180 0.000 2.487 11 D HA 0.372 5.012 4.640 0.001 0.000 0.262 11 D C 1.044 177.258 176.300 -0.144 0.000 1.130 11 D CA -0.365 53.479 54.000 -0.260 0.000 1.038 11 D CB 1.262 41.913 40.800 -0.247 0.000 1.142 11 D HN 0.550 nan 8.370 nan 0.000 0.575 12 F N 0.716 120.596 119.950 -0.116 0.000 2.154 12 F HA -0.260 4.267 4.527 0.001 0.000 0.301 12 F C 2.732 178.471 175.800 -0.103 0.000 1.087 12 F CA 1.298 59.224 58.000 -0.124 0.000 1.274 12 F CB -0.206 38.749 39.000 -0.076 0.000 1.009 12 F HN 0.312 nan 8.300 nan 0.000 0.485 13 K N 0.190 120.647 120.400 0.095 0.000 2.057 13 K HA -0.191 4.129 4.320 0.001 0.000 0.207 13 K C 1.273 177.875 176.600 0.003 0.000 1.049 13 K CA 1.944 58.254 56.287 0.037 0.000 0.931 13 K CB -1.171 31.333 32.500 0.006 0.000 0.714 13 K HN 0.260 nan 8.250 nan 0.000 0.440 14 D N -0.279 120.105 120.400 -0.027 0.000 2.371 14 D HA 0.100 4.741 4.640 0.001 0.000 0.234 14 D C -0.195 176.082 176.300 -0.038 0.000 1.049 14 D CA 0.444 54.422 54.000 -0.038 0.000 0.907 14 D CB 0.241 41.005 40.800 -0.061 0.000 0.891 14 D HN 0.223 nan 8.370 nan 0.000 0.531 15 V N 0.229 120.121 119.914 -0.036 0.000 3.147 15 V HA 0.466 4.586 4.120 0.001 0.000 0.306 15 V C -1.341 174.782 176.094 0.049 0.000 1.209 15 V CA -0.788 61.492 62.300 -0.034 0.000 1.023 15 V CB 3.153 34.829 31.823 -0.245 0.000 1.059 15 V HN -0.124 nan 8.190 nan 0.000 0.435 16 L N 2.949 124.262 121.223 0.151 0.000 2.341 16 L HA 0.623 4.964 4.340 0.001 0.000 0.254 16 L C -1.516 175.527 176.870 0.288 0.000 1.040 16 L CA -0.916 54.026 54.840 0.170 0.000 0.837 16 L CB 2.382 44.490 42.059 0.081 0.000 1.425 16 L HN 0.441 nan 8.230 nan 0.000 0.414 17 L N 1.490 122.807 121.223 0.157 0.000 2.272 17 L HA 0.450 4.790 4.340 0.001 0.000 0.289 17 L C 0.067 176.942 176.870 0.010 0.000 1.032 17 L CA -0.145 54.727 54.840 0.053 0.000 0.810 17 L CB 1.343 43.391 42.059 -0.018 0.000 1.205 17 L HN 0.428 nan 8.230 nan 0.000 0.422 18 R N 5.091 125.593 120.500 0.004 0.000 2.401 18 R HA 0.299 4.640 4.340 0.001 0.000 0.299 18 R C -2.356 173.955 176.300 0.019 0.000 1.064 18 R CA -1.108 55.002 56.100 0.015 0.000 1.000 18 R CB 0.527 30.838 30.300 0.018 0.000 0.973 18 R HN 0.272 nan 8.270 nan 0.000 0.438 19 P HA 0.059 nan 4.420 nan 0.000 0.269 19 P C -1.188 176.147 177.300 0.058 0.000 1.215 19 P CA 0.050 63.207 63.100 0.095 0.000 0.780 19 P CB 0.649 32.435 31.700 0.142 0.000 0.898 20 K N 1.272 121.706 120.400 0.056 0.000 2.508 20 K HA 0.386 4.706 4.320 0.001 0.000 0.260 20 K C -0.445 176.166 176.600 0.018 0.000 0.949 20 K CA -0.945 55.358 56.287 0.027 0.000 0.834 20 K CB 2.271 34.779 32.500 0.012 0.000 1.365 20 K HN 0.279 nan 8.250 nan 0.000 0.437 21 R N 1.251 121.756 120.500 0.008 0.000 2.522 21 R HA 0.091 4.432 4.340 0.001 0.000 0.284 21 R C 0.146 176.443 176.300 -0.005 0.000 1.032 21 R CA 0.389 56.489 56.100 -0.000 0.000 1.049 21 R CB 0.365 30.665 30.300 -0.001 0.000 0.956 21 R HN 0.816 nan 8.270 nan 0.000 0.422 22 S N -0.318 115.375 115.700 -0.013 0.000 2.776 22 S HA 0.362 4.833 4.470 0.001 0.000 0.292 22 S C 0.203 174.791 174.600 -0.021 0.000 1.187 22 S CA -0.537 57.653 58.200 -0.016 0.000 0.834 22 S CB 1.901 65.090 63.200 -0.018 0.000 1.199 22 S HN 0.577 nan 8.310 nan 0.000 0.514 23 T N -1.131 113.410 114.554 -0.023 0.000 3.170 23 T HA 0.384 4.734 4.350 0.001 0.000 0.288 23 T C 0.230 174.914 174.700 -0.027 0.000 0.992 23 T CA -0.404 61.682 62.100 -0.023 0.000 0.909 23 T CB -0.551 68.305 68.868 -0.019 0.000 1.133 23 T HN 0.529 nan 8.240 nan 0.000 0.530 24 L N 1.648 122.852 121.223 -0.032 0.000 2.490 24 L HA 0.360 4.700 4.340 0.001 0.000 0.274 24 L C 1.983 178.830 176.870 -0.039 0.000 1.201 24 L CA -0.062 54.757 54.840 -0.034 0.000 0.869 24 L CB 0.106 42.143 42.059 -0.037 0.000 1.123 24 L HN 0.395 nan 8.230 nan 0.000 0.484 25 K N 3.425 123.805 120.400 -0.033 0.000 1.987 25 K HA 0.180 4.501 4.320 0.001 0.000 0.222 25 K C 0.893 177.470 176.600 -0.039 0.000 1.029 25 K CA 1.614 57.882 56.287 -0.032 0.000 1.011 25 K CB -0.875 31.610 32.500 -0.025 0.000 0.769 25 K HN 0.881 nan 8.250 nan 0.000 0.444 26 S N -2.119 113.561 115.700 -0.033 0.000 2.709 26 S HA 0.576 5.046 4.470 0.001 0.000 0.302 26 S C 1.393 175.976 174.600 -0.029 0.000 1.127 26 S CA 0.513 58.692 58.200 -0.035 0.000 0.905 26 S CB 1.057 64.242 63.200 -0.025 0.000 1.151 26 S HN 1.075 nan 8.310 nan 0.000 0.510 27 R N 0.525 121.011 120.500 -0.025 0.000 2.249 27 R HA -0.011 4.330 4.340 0.001 0.000 0.230 27 R C 2.214 178.515 176.300 0.002 0.000 1.121 27 R CA 2.464 58.561 56.100 -0.006 0.000 0.997 27 R CB -1.804 28.502 30.300 0.010 0.000 0.867 27 R HN 1.209 nan 8.270 nan 0.000 0.465 28 S N -1.086 114.613 115.700 -0.001 0.000 2.436 28 S HA 0.052 4.522 4.470 0.001 0.000 0.228 28 S C 2.020 176.617 174.600 -0.004 0.000 1.014 28 S CA 0.932 59.133 58.200 0.003 0.000 0.950 28 S CB 0.044 63.246 63.200 0.002 0.000 0.784 28 S HN 0.765 nan 8.310 nan 0.000 0.504 29 E N 0.898 121.091 120.200 -0.011 0.000 2.505 29 E HA 0.371 4.722 4.350 0.001 0.000 0.197 29 E C 0.345 176.934 176.600 -0.019 0.000 1.111 29 E CA 0.415 56.806 56.400 -0.016 0.000 0.887 29 E CB -0.796 28.892 29.700 -0.020 0.000 0.913 29 E HN 0.522 nan 8.360 nan 0.000 0.517 30 V N 1.530 121.435 119.914 -0.014 0.000 2.394 30 V HA 0.337 4.457 4.120 0.001 0.000 0.282 30 V C -0.565 175.514 176.094 -0.024 0.000 1.031 30 V CA -0.987 61.301 62.300 -0.020 0.000 0.881 30 V CB 1.725 33.541 31.823 -0.011 0.000 0.982 30 V HN 0.376 nan 8.190 nan 0.000 0.451 31 D N 4.184 124.559 120.400 -0.041 0.000 2.412 31 D HA 0.321 4.961 4.640 0.001 0.000 0.224 31 D C 0.511 176.766 176.300 -0.074 0.000 1.093 31 D CA -0.201 53.770 54.000 -0.050 0.000 0.850 31 D CB 1.377 42.142 40.800 -0.058 0.000 1.046 31 D HN 0.448 nan 8.370 nan 0.000 0.507 32 L N 3.001 124.188 121.223 -0.061 0.000 2.627 32 L HA 0.113 4.453 4.340 0.001 0.000 0.232 32 L C 0.905 177.713 176.870 -0.104 0.000 1.150 32 L CA 0.087 54.871 54.840 -0.093 0.000 0.917 32 L CB -0.439 41.595 42.059 -0.043 0.000 1.104 32 L HN 0.378 nan 8.230 nan 0.000 0.445 33 T N -2.029 112.466 114.554 -0.098 0.000 2.943 33 T HA 0.626 4.977 4.350 0.001 0.000 0.284 33 T C 0.006 174.596 174.700 -0.183 0.000 1.015 33 T CA -0.793 61.246 62.100 -0.101 0.000 1.042 33 T CB 2.325 71.147 68.868 -0.077 0.000 1.055 33 T HN 0.096 nan 8.240 nan 0.000 0.500 34 R N 0.226 120.591 120.500 -0.225 0.000 2.698 34 R HA 0.657 4.997 4.340 0.001 0.000 0.275 34 R C -0.777 175.225 176.300 -0.496 0.000 1.001 34 R CA -0.714 55.119 56.100 -0.445 0.000 0.896 34 R CB 2.105 31.962 30.300 -0.739 0.000 1.218 34 R HN 0.926 nan 8.270 nan 0.000 0.462 35 S N 2.779 118.154 115.700 -0.542 0.000 2.437 35 S HA 0.705 5.175 4.470 0.001 0.000 0.305 35 S C -0.589 173.718 174.600 -0.487 0.000 1.109 35 S CA -0.386 57.593 58.200 -0.369 0.000 1.099 35 S CB 0.394 63.467 63.200 -0.211 0.000 1.004 35 S HN 0.387 nan 8.310 nan 0.000 0.475 36 F N 1.769 121.686 119.950 -0.054 0.000 2.563 36 F HA 0.568 5.096 4.527 0.001 0.000 0.316 36 F C 0.475 176.038 175.800 -0.396 0.000 1.076 36 F CA -0.747 57.101 58.000 -0.254 0.000 0.921 36 F CB 2.602 41.323 39.000 -0.465 0.000 1.209 36 F HN 0.480 nan 8.300 nan 0.000 0.462 37 S N 1.895 117.576 115.700 -0.031 0.000 2.718 37 S HA 0.527 4.998 4.470 0.001 0.000 0.294 37 S C -0.917 173.711 174.600 0.046 0.000 1.157 37 S CA -0.703 57.450 58.200 -0.078 0.000 1.121 37 S CB -0.272 62.947 63.200 0.031 0.000 1.015 37 S HN 0.432 nan 8.310 nan 0.000 0.479 38 F N 2.527 122.686 119.950 0.348 0.000 2.578 38 F HA 0.268 4.795 4.527 0.001 0.000 0.376 38 F C 2.149 178.046 175.800 0.161 0.000 1.085 38 F CA -0.694 57.486 58.000 0.300 0.000 1.260 38 F CB 0.592 39.751 39.000 0.264 0.000 1.095 38 F HN 0.620 nan 8.300 nan 0.000 0.573 39 R N 2.013 122.682 120.500 0.282 0.000 2.083 39 R HA -0.195 4.145 4.340 0.001 0.000 0.237 39 R C 1.387 177.760 176.300 0.121 0.000 1.137 39 R CA 2.046 58.227 56.100 0.134 0.000 0.951 39 R CB -0.041 30.291 30.300 0.053 0.000 0.851 39 R HN 0.658 nan 8.270 nan 0.000 0.434 40 N N -0.425 118.354 118.700 0.132 0.000 2.428 40 N HA -0.075 4.665 4.740 0.001 0.000 0.181 40 N C 1.709 177.281 175.510 0.104 0.000 1.028 40 N CA 1.423 54.527 53.050 0.090 0.000 0.877 40 N CB -0.154 38.364 38.487 0.052 0.000 1.064 40 N HN 0.255 nan 8.380 nan 0.000 0.434 41 S N 0.918 116.701 115.700 0.138 0.000 2.515 41 S HA 0.031 4.502 4.470 0.001 0.000 0.231 41 S C 0.683 175.366 174.600 0.139 0.000 0.987 41 S CA 0.412 58.687 58.200 0.125 0.000 0.936 41 S CB -0.050 63.217 63.200 0.111 0.000 0.766 41 S HN 0.059 nan 8.310 nan 0.000 0.528 42 K N -0.306 120.197 120.400 0.171 0.000 3.274 42 K HA -0.141 4.180 4.320 0.001 0.000 0.305 42 K C -0.222 176.465 176.600 0.146 0.000 1.225 42 K CA 1.173 57.544 56.287 0.140 0.000 0.904 42 K CB -1.787 30.765 32.500 0.087 0.000 1.227 42 K HN 0.602 nan 8.250 nan 0.000 0.453 43 Q N 0.132 120.066 119.800 0.224 0.000 2.316 43 Q HA 0.334 4.674 4.340 0.001 0.000 0.215 43 Q C 0.433 176.547 176.000 0.189 0.000 1.020 43 Q CA 0.166 56.097 55.803 0.214 0.000 0.970 43 Q CB 0.688 29.564 28.738 0.230 0.000 1.187 43 Q HN 0.054 nan 8.270 nan 0.000 0.546 44 T N 0.532 115.184 114.554 0.163 0.000 2.887 44 T HA 0.507 4.858 4.350 0.001 0.000 0.288 44 T C -1.322 173.554 174.700 0.293 0.000 1.021 44 T CA -0.447 61.703 62.100 0.084 0.000 1.000 44 T CB 0.849 69.750 68.868 0.055 0.000 1.034 44 T HN 0.433 nan 8.240 nan 0.000 0.467 45 Y N 0.835 121.206 120.300 0.120 0.000 2.536 45 Y HA 0.697 5.247 4.550 0.001 0.000 0.347 45 Y C -0.655 175.386 175.900 0.236 0.000 1.000 45 Y CA -0.665 57.689 58.100 0.424 0.000 1.051 45 Y CB 2.085 41.008 38.460 0.771 0.000 1.259 45 Y HN 0.614 nan 8.280 nan 0.000 0.468 46 S N 2.891 118.111 115.700 -0.800 0.000 2.605 46 S HA 0.739 5.209 4.470 0.001 0.000 0.279 46 S C -0.876 173.334 174.600 -0.649 0.000 1.166 46 S CA 0.249 58.092 58.200 -0.595 0.000 0.975 46 S CB 0.564 63.646 63.200 -0.196 0.000 1.111 46 S HN 1.696 nan 8.310 nan 0.000 0.465 47 G N 1.624 110.137 108.800 -0.478 0.000 2.356 47 G HA2 0.287 4.247 3.960 0.001 0.000 0.300 47 G HA3 0.287 4.247 3.960 0.001 0.000 0.300 47 G C -1.561 173.384 174.900 0.076 0.000 1.331 47 G CA -0.217 44.779 45.100 -0.173 0.000 0.905 47 G HN 1.124 nan 8.290 nan 0.000 0.587 48 V N 1.933 121.928 119.914 0.136 0.000 2.470 48 V HA 0.347 4.467 4.120 0.001 0.000 0.276 48 V C -1.192 175.092 176.094 0.316 0.000 1.040 48 V CA -0.553 61.845 62.300 0.163 0.000 1.008 48 V CB 1.268 33.182 31.823 0.152 0.000 0.990 48 V HN 0.602 nan 8.190 nan 0.000 0.477 49 P HA 0.208 nan 4.420 nan 0.000 0.249 49 P C -0.286 177.326 177.300 0.520 0.000 1.686 49 P CA 0.309 63.613 63.100 0.340 0.000 0.873 49 P CB -0.124 31.477 31.700 -0.164 0.000 1.828 50 I N 1.201 122.027 120.570 0.426 0.000 2.378 50 I HA 0.383 4.553 4.170 0.001 0.000 0.291 50 I C 0.504 176.777 176.117 0.258 0.000 0.992 50 I CA -1.122 60.370 61.300 0.321 0.000 1.154 50 I CB 1.878 40.027 38.000 0.248 0.000 1.315 50 I HN -0.145 nan 8.210 nan 0.000 0.448 51 I N 5.204 125.878 120.570 0.173 0.000 2.441 51 I HA 0.513 4.683 4.170 0.001 0.000 0.295 51 I C 0.415 176.587 176.117 0.090 0.000 0.994 51 I CA -0.726 60.660 61.300 0.143 0.000 1.144 51 I CB 1.883 39.883 38.000 -0.000 0.000 1.314 51 I HN 0.568 nan 8.210 nan 0.000 0.445 52 A N 4.803 127.684 122.820 0.101 0.000 2.409 52 A HA 0.668 4.988 4.320 0.001 0.000 0.267 52 A C 0.512 178.124 177.584 0.046 0.000 1.127 52 A CA -0.388 51.679 52.037 0.050 0.000 0.795 52 A CB 0.232 19.252 19.000 0.034 0.000 1.061 52 A HN 0.868 nan 8.150 nan 0.000 0.502 53 A N 3.158 125.997 122.820 0.032 0.000 2.520 53 A HA 0.284 4.604 4.320 0.001 0.000 0.235 53 A C 0.961 178.560 177.584 0.024 0.000 1.065 53 A CA -0.001 52.053 52.037 0.027 0.000 0.764 53 A CB -0.009 19.012 19.000 0.036 0.000 1.002 53 A HN 1.060 nan 8.150 nan 0.000 0.502 54 N N 2.700 121.412 118.700 0.020 0.000 2.906 54 N HA 0.047 4.787 4.740 0.001 0.000 0.282 54 N C -0.473 175.038 175.510 0.001 0.000 1.293 54 N CA 0.285 53.350 53.050 0.024 0.000 1.059 54 N CB -0.308 38.206 38.487 0.045 0.000 1.388 54 N HN 0.615 nan 8.380 nan 0.000 0.533 55 M N -0.130 119.453 119.600 -0.029 0.000 2.367 55 M HA 0.167 4.648 4.480 0.001 0.000 0.339 55 M C 0.498 176.675 176.300 -0.206 0.000 1.177 55 M CA -0.605 54.616 55.300 -0.132 0.000 1.068 55 M CB 1.297 33.828 32.600 -0.115 0.000 1.602 55 M HN -0.048 nan 8.290 nan 0.000 0.457 56 D N 0.310 120.435 120.400 -0.457 0.000 2.149 56 D HA -0.188 4.452 4.640 0.001 0.000 0.194 56 D C 1.620 177.622 176.300 -0.496 0.000 1.001 56 D CA 2.178 55.749 54.000 -0.714 0.000 0.849 56 D CB -0.104 40.136 40.800 -0.933 0.000 0.939 56 D HN 0.767 nan 8.370 nan 0.000 0.449 57 T N -2.426 111.880 114.554 -0.414 0.000 3.081 57 T HA 0.089 4.439 4.350 0.001 0.000 0.255 57 T C 1.700 176.420 174.700 0.033 0.000 1.113 57 T CA 0.182 62.202 62.100 -0.134 0.000 1.082 57 T CB 0.212 69.080 68.868 -0.001 0.000 0.939 57 T HN 0.033 nan 8.240 nan 0.000 0.506 58 V N 0.581 120.510 119.914 0.026 0.000 2.911 58 V HA 0.390 4.511 4.120 0.001 0.000 0.237 58 V C 2.128 178.234 176.094 0.020 0.000 1.156 58 V CA 0.528 62.859 62.300 0.051 0.000 1.180 58 V CB -0.610 31.261 31.823 0.080 0.000 0.932 58 V HN 0.513 nan 8.190 nan 0.000 0.483 59 G N 2.960 111.769 108.800 0.013 0.000 3.284 59 G HA2 0.281 4.242 3.960 0.001 0.000 0.251 59 G HA3 0.281 4.242 3.960 0.001 0.000 0.251 59 G C 0.470 175.310 174.900 -0.100 0.000 0.913 59 G CA 0.630 45.709 45.100 -0.036 0.000 1.947 59 G HN 0.517 nan 8.290 nan 0.000 0.635 60 T N -2.784 111.744 114.554 -0.043 0.000 2.928 60 T HA 0.443 4.794 4.350 0.001 0.000 0.284 60 T C 1.084 175.667 174.700 -0.194 0.000 1.008 60 T CA -0.801 61.299 62.100 0.000 0.000 1.057 60 T CB 1.249 70.194 68.868 0.127 0.000 1.018 60 T HN 0.092 nan 8.240 nan 0.000 0.493 61 F N 0.601 120.404 119.950 -0.245 0.000 2.171 61 F HA -0.016 4.512 4.527 0.001 0.000 0.300 61 F C 2.469 178.118 175.800 -0.252 0.000 1.090 61 F CA 0.965 58.545 58.000 -0.700 0.000 1.293 61 F CB -0.277 38.097 39.000 -1.043 0.000 1.013 61 F HN 0.585 nan 8.300 nan 0.000 0.486 62 E N -0.120 120.147 120.200 0.112 0.000 2.118 62 E HA -0.273 4.077 4.350 0.001 0.000 0.195 62 E C 1.902 178.563 176.600 0.102 0.000 0.992 62 E CA 1.493 57.975 56.400 0.136 0.000 0.804 62 E CB -0.399 29.385 29.700 0.140 0.000 0.741 62 E HN 0.346 nan 8.360 nan 0.000 0.458 63 M N 0.407 120.041 119.600 0.055 0.000 2.098 63 M HA 0.024 4.505 4.480 0.001 0.000 0.262 63 M C 2.081 178.407 176.300 0.044 0.000 1.072 63 M CA 1.862 57.180 55.300 0.029 0.000 1.133 63 M CB -0.468 32.132 32.600 -0.001 0.000 1.344 63 M HN 0.076 nan 8.290 nan 0.000 0.414 64 A N 0.424 123.251 122.820 0.012 0.000 1.917 64 A HA -0.196 4.124 4.320 0.001 0.000 0.219 64 A C 2.376 180.073 177.584 0.188 0.000 1.182 64 A CA 3.120 55.191 52.037 0.055 0.000 0.633 64 A CB -1.584 17.372 19.000 -0.073 0.000 0.819 64 A HN 0.620 nan 8.150 nan 0.000 0.448 65 K N -0.724 119.826 120.400 0.250 0.000 2.063 65 K HA -0.052 4.268 4.320 0.001 0.000 0.208 65 K C 2.055 178.757 176.600 0.170 0.000 1.048 65 K CA 1.992 58.434 56.287 0.259 0.000 0.928 65 K CB -1.507 31.141 32.500 0.247 0.000 0.713 65 K HN 0.412 nan 8.250 nan 0.000 0.442 66 V N 1.238 121.243 119.914 0.151 0.000 2.283 66 V HA -0.141 3.979 4.120 0.001 0.000 0.243 66 V C 2.558 178.808 176.094 0.260 0.000 1.039 66 V CA 1.523 63.928 62.300 0.174 0.000 1.016 66 V CB -0.504 31.395 31.823 0.127 0.000 0.650 66 V HN 0.504 nan 8.190 nan 0.000 0.449 67 L N -0.073 121.266 121.223 0.193 0.000 2.129 67 L HA -0.282 4.059 4.340 0.001 0.000 0.212 67 L C 2.716 179.747 176.870 0.267 0.000 1.087 67 L CA 1.761 56.732 54.840 0.219 0.000 0.757 67 L CB -0.918 41.219 42.059 0.131 0.000 0.896 67 L HN 0.548 nan 8.230 nan 0.000 0.434 68 c N 1.128 119.854 118.600 0.211 0.000 2.425 68 c HA -0.180 4.391 4.570 0.001 0.000 0.277 68 c C 3.235 177.404 174.090 0.132 0.000 1.280 68 c CA 1.638 58.075 56.329 0.181 0.000 1.744 68 c CB -0.794 41.810 42.510 0.157 0.000 1.989 68 c HN 0.533 nan 8.230 nan 0.000 0.491 69 K N -1.101 119.353 120.400 0.090 0.000 2.360 69 K HA -0.045 4.275 4.320 0.001 0.000 0.201 69 K C 1.263 177.681 176.600 -0.303 0.000 1.046 69 K CA 1.858 58.068 56.287 -0.128 0.000 0.945 69 K CB -0.938 31.422 32.500 -0.233 0.000 0.750 69 K HN 0.760 nan 8.250 nan 0.000 0.464 70 F N -0.651 119.335 119.950 0.059 0.000 2.682 70 F HA 0.252 4.780 4.527 0.001 0.000 0.308 70 F C 0.973 176.823 175.800 0.082 0.000 1.093 70 F CA 0.171 58.207 58.000 0.060 0.000 1.244 70 F CB 0.677 39.707 39.000 0.050 0.000 1.052 70 F HN 0.061 nan 8.300 nan 0.000 0.573 71 S N 0.579 116.430 115.700 0.250 0.000 3.244 71 S HA -0.137 4.333 4.470 0.001 0.000 0.279 71 S C 0.020 174.756 174.600 0.227 0.000 1.293 71 S CA -0.051 58.295 58.200 0.243 0.000 0.990 71 S CB -1.928 61.379 63.200 0.179 0.000 1.202 71 S HN 0.175 nan 8.310 nan 0.000 0.666 72 L N 1.016 122.390 121.223 0.252 0.000 2.350 72 L HA 0.577 4.917 4.340 0.001 0.000 0.275 72 L C 0.663 177.684 176.870 0.251 0.000 1.099 72 L CA -0.356 54.630 54.840 0.243 0.000 0.808 72 L CB 0.502 42.679 42.059 0.198 0.000 1.149 72 L HN 0.235 nan 8.230 nan 0.000 0.442 73 F N 1.012 121.041 119.950 0.132 0.000 2.380 73 F HA 0.278 4.805 4.527 0.001 0.000 0.325 73 F C 0.304 176.143 175.800 0.065 0.000 1.136 73 F CA 0.288 58.349 58.000 0.102 0.000 1.171 73 F CB 1.363 40.371 39.000 0.014 0.000 1.230 73 F HN 0.344 nan 8.300 nan 0.000 0.554 74 T N 3.492 118.140 114.554 0.156 0.000 2.928 74 T HA 0.582 4.933 4.350 0.001 0.000 0.296 74 T C -1.078 173.744 174.700 0.204 0.000 1.000 74 T CA -0.581 61.609 62.100 0.150 0.000 0.989 74 T CB 1.396 70.273 68.868 0.014 0.000 1.005 74 T HN 0.697 nan 8.240 nan 0.000 0.442 75 A N 3.346 126.276 122.820 0.183 0.000 2.341 75 A HA 0.641 4.962 4.320 0.001 0.000 0.326 75 A C 0.281 177.901 177.584 0.061 0.000 1.402 75 A CA -0.544 51.592 52.037 0.165 0.000 0.957 75 A CB -0.053 19.011 19.000 0.108 0.000 1.151 75 A HN 0.738 nan 8.150 nan 0.000 0.533 76 V N 4.384 124.322 119.914 0.040 0.000 2.599 76 V HA 0.062 4.183 4.120 0.001 0.000 0.300 76 V C 0.925 176.964 176.094 -0.091 0.000 1.034 76 V CA -0.103 62.094 62.300 -0.171 0.000 1.115 76 V CB -0.404 31.216 31.823 -0.338 0.000 0.934 76 V HN 1.046 nan 8.190 nan 0.000 0.485 77 H N 3.475 122.481 119.070 -0.106 0.000 2.871 77 H HA 0.138 4.695 4.556 0.001 0.000 0.355 77 H C 0.803 176.151 175.328 0.033 0.000 1.092 77 H CA -0.548 55.439 56.048 -0.102 0.000 1.420 77 H CB 0.229 29.823 29.762 -0.279 0.000 1.400 77 H HN 0.682 nan 8.280 nan 0.000 0.604 78 K N 1.901 122.495 120.400 0.323 0.000 3.322 78 K HA -0.012 4.309 4.320 0.001 0.000 0.291 78 K C -0.620 176.288 176.600 0.513 0.000 1.131 78 K CA 0.256 56.762 56.287 0.365 0.000 1.185 78 K CB -0.295 32.361 32.500 0.258 0.000 1.338 78 K HN 0.695 nan 8.250 nan 0.000 0.380 79 H N -0.574 118.698 119.070 0.337 0.000 2.824 79 H HA 0.161 4.717 4.556 0.001 0.000 0.238 79 H C -0.587 174.893 175.328 0.253 0.000 0.931 79 H CA -0.443 55.732 56.048 0.212 0.000 1.090 79 H CB -0.007 29.760 29.762 0.008 0.000 1.433 79 H HN 0.233 nan 8.280 nan 0.000 0.437 80 Y N 1.973 122.513 120.300 0.400 0.000 2.895 80 Y HA 0.158 4.708 4.550 0.001 0.000 0.334 80 Y C 1.404 177.529 175.900 0.375 0.000 1.261 80 Y CA 0.211 58.472 58.100 0.269 0.000 1.560 80 Y CB 0.164 38.586 38.460 -0.064 0.000 1.253 80 Y HN 0.266 nan 8.280 nan 0.000 0.582 81 S N 3.388 119.380 115.700 0.487 0.000 2.592 81 S HA 0.120 4.591 4.470 0.001 0.000 0.271 81 S C 1.198 176.063 174.600 0.442 0.000 1.326 81 S CA -0.685 57.735 58.200 0.367 0.000 1.024 81 S CB 0.456 63.805 63.200 0.248 0.000 0.921 81 S HN 0.921 nan 8.310 nan 0.000 0.527 82 L N 2.795 124.211 121.223 0.320 0.000 2.197 82 L HA -0.159 4.182 4.340 0.001 0.000 0.215 82 L C 1.928 178.962 176.870 0.272 0.000 1.095 82 L CA 1.343 56.348 54.840 0.274 0.000 0.764 82 L CB -0.263 41.874 42.059 0.129 0.000 0.897 82 L HN 0.677 nan 8.230 nan 0.000 0.436 83 V N -0.620 119.425 119.914 0.220 0.000 2.270 83 V HA -0.312 3.808 4.120 0.001 0.000 0.245 83 V C 2.380 178.560 176.094 0.143 0.000 1.043 83 V CA 1.983 64.377 62.300 0.156 0.000 1.014 83 V CB -0.595 31.302 31.823 0.123 0.000 0.645 83 V HN 0.482 nan 8.190 nan 0.000 0.447 84 Q N -1.034 118.867 119.800 0.168 0.000 2.135 84 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 84 Q C 1.921 177.824 176.000 -0.162 0.000 0.981 84 Q CA 2.256 58.073 55.803 0.024 0.000 0.856 84 Q CB -0.399 28.397 28.738 0.096 0.000 0.902 84 Q HN 0.735 nan 8.270 nan 0.000 0.425 85 W N 0.594 121.878 121.300 -0.027 0.000 2.332 85 W HA -0.283 4.378 4.660 0.001 0.000 0.321 85 W C 3.105 179.558 176.519 -0.110 0.000 1.219 85 W CA 2.110 59.406 57.345 -0.081 0.000 1.277 85 W CB -0.908 28.631 29.460 0.132 0.000 1.161 85 W HN 0.304 nan 8.180 nan 0.000 0.476 86 Q N 0.392 120.326 119.800 0.222 0.000 2.152 86 Q HA -0.220 4.121 4.340 0.001 0.000 0.206 86 Q C 1.791 177.792 176.000 0.003 0.000 0.985 86 Q CA 3.177 59.040 55.803 0.101 0.000 0.863 86 Q CB -1.687 27.102 28.738 0.085 0.000 0.904 86 Q HN 0.568 nan 8.270 nan 0.000 0.422 87 E N -0.266 119.914 120.200 -0.033 0.000 2.017 87 E HA -0.112 4.238 4.350 0.001 0.000 0.193 87 E C 1.793 178.292 176.600 -0.169 0.000 0.997 87 E CA 1.437 57.786 56.400 -0.086 0.000 0.804 87 E CB -0.918 28.737 29.700 -0.076 0.000 0.757 87 E HN 0.858 nan 8.360 nan 0.000 0.448 88 F N 1.566 121.233 119.950 -0.471 0.000 2.069 88 F HA -0.004 4.524 4.527 0.001 0.000 0.298 88 F C 2.751 178.347 175.800 -0.339 0.000 1.113 88 F CA 2.119 59.755 58.000 -0.607 0.000 1.214 88 F CB -0.712 37.421 39.000 -1.446 0.000 0.978 88 F HN 0.263 nan 8.300 nan 0.000 0.474 89 A N 0.339 123.031 122.820 -0.214 0.000 1.948 89 A HA -0.150 4.170 4.320 0.001 0.000 0.220 89 A C 2.483 179.940 177.584 -0.212 0.000 1.177 89 A CA 2.024 53.977 52.037 -0.139 0.000 0.636 89 A CB -1.875 17.166 19.000 0.067 0.000 0.815 89 A HN 0.579 nan 8.150 nan 0.000 0.449 90 G N -1.829 106.865 108.800 -0.176 0.000 2.484 90 G HA2 -0.055 3.905 3.960 0.001 0.000 0.215 90 G HA3 -0.055 3.905 3.960 0.001 0.000 0.215 90 G C 1.698 176.480 174.900 -0.195 0.000 1.219 90 G CA 1.985 46.998 45.100 -0.145 0.000 0.791 90 G HN 0.879 nan 8.290 nan 0.000 0.550 91 Q N 0.037 119.691 119.800 -0.244 0.000 2.437 91 Q HA 0.060 4.401 4.340 0.001 0.000 0.210 91 Q C 1.273 177.084 176.000 -0.316 0.000 0.972 91 Q CA 1.318 56.978 55.803 -0.238 0.000 0.903 91 Q CB -0.362 28.254 28.738 -0.203 0.000 0.967 91 Q HN 0.581 nan 8.270 nan 0.000 0.486 92 N N -1.576 116.835 118.700 -0.483 0.000 2.723 92 N HA 0.251 4.991 4.740 0.001 0.000 0.290 92 N C -1.821 173.472 175.510 -0.361 0.000 1.882 92 N CA -0.242 52.512 53.050 -0.494 0.000 0.851 92 N CB 1.626 39.581 38.487 -0.886 0.000 1.234 92 N HN 0.315 nan 8.380 nan 0.000 0.491 93 P HA -0.250 nan 4.420 nan 0.000 0.214 93 P C 1.176 178.415 177.300 -0.101 0.000 1.172 93 P CA 2.231 65.250 63.100 -0.136 0.000 0.925 93 P CB -0.030 31.612 31.700 -0.096 0.000 0.793 94 D N -1.135 119.208 120.400 -0.095 0.000 2.133 94 D HA -0.140 4.501 4.640 0.001 0.000 0.195 94 D C 1.497 177.765 176.300 -0.054 0.000 0.997 94 D CA 1.603 55.561 54.000 -0.070 0.000 0.840 94 D CB -1.836 38.924 40.800 -0.066 0.000 0.947 94 D HN 0.363 nan 8.370 nan 0.000 0.452 95 c N 0.422 118.992 118.600 -0.050 0.000 2.428 95 c HA 0.376 4.947 4.570 0.001 0.000 0.347 95 c C 2.543 176.700 174.090 0.111 0.000 1.345 95 c CA 0.361 56.711 56.329 0.034 0.000 1.586 95 c CB -2.129 40.434 42.510 0.087 0.000 1.638 95 c HN 0.472 nan 8.230 nan 0.000 0.597 96 L N 0.402 121.666 121.223 0.067 0.000 2.307 96 L HA 0.155 4.496 4.340 0.001 0.000 0.211 96 L C 1.346 178.294 176.870 0.130 0.000 1.099 96 L CA 0.951 55.877 54.840 0.144 0.000 0.816 96 L CB -0.822 41.300 42.059 0.106 0.000 0.952 96 L HN 0.659 nan 8.230 nan 0.000 0.455 97 E N -2.005 118.217 120.200 0.037 0.000 2.345 97 E HA 0.357 4.707 4.350 0.001 0.000 0.259 97 E C -0.197 176.408 176.600 0.008 0.000 1.117 97 E CA -0.296 56.134 56.400 0.050 0.000 0.913 97 E CB -0.087 29.537 29.700 -0.126 0.000 1.057 97 E HN 0.578 nan 8.360 nan 0.000 0.432 98 H N -1.323 117.735 119.070 -0.020 0.000 2.839 98 H HA -0.157 4.400 4.556 0.001 0.000 0.298 98 H C -1.225 173.320 175.328 -1.305 0.000 1.224 98 H CA 0.012 55.604 56.048 -0.761 0.000 1.144 98 H CB -1.101 28.565 29.762 -0.159 0.000 1.372 98 H HN 0.264 nan 8.280 nan 0.000 0.408 99 L N 0.268 121.009 121.223 -0.803 0.000 2.482 99 L HA 0.778 5.119 4.340 0.001 0.000 0.263 99 L C -1.175 175.765 176.870 0.118 0.000 0.957 99 L CA -0.096 54.569 54.840 -0.290 0.000 0.836 99 L CB 2.060 44.192 42.059 0.122 0.000 1.324 99 L HN 0.231 nan 8.230 nan 0.000 0.406 100 A N 3.031 126.046 122.820 0.325 0.000 2.386 100 A HA 0.965 5.286 4.320 0.001 0.000 0.311 100 A C -0.990 176.814 177.584 0.366 0.000 1.068 100 A CA -0.140 52.154 52.037 0.428 0.000 0.743 100 A CB 1.599 20.869 19.000 0.452 0.000 1.258 100 A HN 1.026 nan 8.150 nan 0.000 0.429 101 A N 1.496 124.464 122.820 0.246 0.000 2.274 101 A HA 0.680 5.001 4.320 0.001 0.000 0.309 101 A C 0.387 178.054 177.584 0.138 0.000 1.226 101 A CA -0.258 51.877 52.037 0.164 0.000 0.853 101 A CB 0.181 19.091 19.000 -0.150 0.000 1.146 101 A HN 0.903 nan 8.150 nan 0.000 0.518 102 S N 0.709 116.517 115.700 0.181 0.000 2.693 102 S HA 0.806 5.277 4.470 0.001 0.000 0.276 102 S C 0.154 174.842 174.600 0.148 0.000 1.192 102 S CA -0.347 57.942 58.200 0.149 0.000 0.994 102 S CB 1.346 64.634 63.200 0.147 0.000 1.012 102 S HN 1.261 nan 8.310 nan 0.000 0.550 103 S N -0.748 115.048 115.700 0.159 0.000 2.614 103 S HA 0.573 5.044 4.470 0.001 0.000 0.280 103 S C -0.395 174.309 174.600 0.175 0.000 1.111 103 S CA -0.390 57.919 58.200 0.181 0.000 0.847 103 S CB 0.458 63.800 63.200 0.237 0.000 1.079 103 S HN 0.991 nan 8.310 nan 0.000 0.452 104 G N 0.618 109.476 108.800 0.097 0.000 2.568 104 G HA2 0.494 4.455 3.960 0.001 0.000 0.293 104 G HA3 0.494 4.455 3.960 0.001 0.000 0.293 104 G C 1.136 175.865 174.900 -0.285 0.000 1.347 104 G CA 0.248 45.334 45.100 -0.024 0.000 1.039 104 G HN 1.242 nan 8.290 nan 0.000 0.523 105 T N -2.527 111.709 114.554 -0.529 0.000 3.055 105 T HA 0.183 4.533 4.350 0.001 0.000 0.265 105 T C 1.408 175.774 174.700 -0.557 0.000 1.111 105 T CA 0.611 62.031 62.100 -1.134 0.000 1.118 105 T CB -0.340 68.109 68.868 -0.698 0.000 0.909 105 T HN 0.765 nan 8.240 nan 0.000 0.501 106 G N 0.509 109.168 108.800 -0.235 0.000 2.414 106 G HA2 0.406 4.367 3.960 0.001 0.000 0.236 106 G HA3 0.406 4.367 3.960 0.001 0.000 0.236 106 G C 1.233 176.155 174.900 0.037 0.000 1.293 106 G CA 0.077 45.133 45.100 -0.074 0.000 0.869 106 G HN 0.496 nan 8.290 nan 0.000 0.556 107 S N 1.901 117.646 115.700 0.075 0.000 2.365 107 S HA -0.105 4.366 4.470 0.001 0.000 0.225 107 S C 2.759 177.455 174.600 0.160 0.000 1.039 107 S CA 2.773 61.070 58.200 0.163 0.000 1.033 107 S CB -0.820 62.450 63.200 0.116 0.000 0.887 107 S HN 1.267 nan 8.310 nan 0.000 0.447 108 S N 1.525 117.279 115.700 0.089 0.000 2.359 108 S HA -0.217 4.253 4.470 0.001 0.000 0.223 108 S C 1.789 176.438 174.600 0.082 0.000 1.039 108 S CA 2.192 60.431 58.200 0.064 0.000 1.042 108 S CB -0.903 62.317 63.200 0.033 0.000 0.915 108 S HN 0.576 nan 8.310 nan 0.000 0.439 109 D N 0.011 120.469 120.400 0.096 0.000 2.106 109 D HA -0.092 4.549 4.640 0.001 0.000 0.191 109 D C 1.507 177.930 176.300 0.204 0.000 0.997 109 D CA 1.308 55.382 54.000 0.123 0.000 0.834 109 D CB -0.409 40.456 40.800 0.108 0.000 0.956 109 D HN 0.486 nan 8.370 nan 0.000 0.448 110 F N 1.397 121.416 119.950 0.114 0.000 2.161 110 F HA -0.156 4.371 4.527 0.001 0.000 0.300 110 F C 2.429 178.295 175.800 0.110 0.000 1.089 110 F CA 2.006 60.109 58.000 0.172 0.000 1.282 110 F CB -0.707 38.458 39.000 0.275 0.000 1.010 110 F HN 0.066 nan 8.300 nan 0.000 0.485 111 E N -0.014 120.170 120.200 -0.027 0.000 2.152 111 E HA -0.124 4.227 4.350 0.001 0.000 0.192 111 E C 1.996 178.531 176.600 -0.108 0.000 0.983 111 E CA 1.422 57.739 56.400 -0.139 0.000 0.818 111 E CB -1.377 28.305 29.700 -0.028 0.000 0.758 111 E HN 0.623 nan 8.360 nan 0.000 0.467 112 Q N -0.474 119.304 119.800 -0.037 0.000 2.311 112 Q HA 0.423 4.764 4.340 0.001 0.000 0.203 112 Q C 2.313 178.272 176.000 -0.069 0.000 0.954 112 Q CA 1.258 57.047 55.803 -0.023 0.000 0.885 112 Q CB -0.471 28.285 28.738 0.029 0.000 0.963 112 Q HN 0.577 nan 8.270 nan 0.000 0.471 113 L N 0.346 121.519 121.223 -0.084 0.000 2.049 113 L HA 0.025 4.366 4.340 0.001 0.000 0.203 113 L C 2.202 178.931 176.870 -0.235 0.000 1.074 113 L CA 2.309 57.065 54.840 -0.140 0.000 0.749 113 L CB -0.404 41.634 42.059 -0.035 0.000 0.907 113 L HN 0.516 nan 8.230 nan 0.000 0.439 114 E N -0.534 119.511 120.200 -0.258 0.000 2.033 114 E HA -0.372 3.978 4.350 0.001 0.000 0.199 114 E C 2.210 178.747 176.600 -0.105 0.000 1.011 114 E CA 2.035 58.356 56.400 -0.131 0.000 0.815 114 E CB -0.435 29.132 29.700 -0.222 0.000 0.755 114 E HN 0.707 nan 8.360 nan 0.000 0.451 115 Q N 0.993 120.721 119.800 -0.121 0.000 2.142 115 Q HA -0.254 4.086 4.340 0.001 0.000 0.213 115 Q C 1.999 177.931 176.000 -0.113 0.000 1.004 115 Q CA 2.353 58.103 55.803 -0.088 0.000 0.883 115 Q CB -1.206 27.492 28.738 -0.066 0.000 0.939 115 Q HN 0.425 nan 8.270 nan 0.000 0.413 116 I N -0.326 120.124 120.570 -0.200 0.000 2.286 116 I HA -0.163 4.008 4.170 0.001 0.000 0.245 116 I C 2.573 178.527 176.117 -0.272 0.000 1.104 116 I CA 1.058 62.155 61.300 -0.338 0.000 1.397 116 I CB -0.214 37.382 38.000 -0.672 0.000 1.072 116 I HN 0.317 nan 8.210 nan 0.000 0.417 117 L N 0.346 121.431 121.223 -0.231 0.000 2.083 117 L HA -0.176 4.164 4.340 0.001 0.000 0.209 117 L C 2.693 179.573 176.870 0.016 0.000 1.083 117 L CA 1.116 55.879 54.840 -0.130 0.000 0.752 117 L CB -0.540 41.352 42.059 -0.277 0.000 0.899 117 L HN 0.260 nan 8.230 nan 0.000 0.433 118 E N 0.285 120.494 120.200 0.016 0.000 2.028 118 E HA -0.179 4.172 4.350 0.001 0.000 0.191 118 E C 2.305 178.916 176.600 0.019 0.000 0.988 118 E CA 1.403 57.826 56.400 0.037 0.000 0.799 118 E CB -0.262 29.445 29.700 0.013 0.000 0.755 118 E HN 0.449 nan 8.360 nan 0.000 0.447 119 A N 1.795 124.610 122.820 -0.009 0.000 1.858 119 A HA -0.052 4.268 4.320 0.001 0.000 0.216 119 A C 1.702 179.297 177.584 0.019 0.000 1.190 119 A CA 1.802 53.840 52.037 0.003 0.000 0.617 119 A CB -0.771 18.226 19.000 -0.004 0.000 0.827 119 A HN 0.227 nan 8.150 nan 0.000 0.443 120 I N -0.150 120.425 120.570 0.009 0.000 2.328 120 I HA 0.546 4.716 4.170 0.001 0.000 0.287 120 I C -1.255 174.899 176.117 0.062 0.000 1.012 120 I CA -1.886 59.443 61.300 0.049 0.000 1.195 120 I CB 0.759 38.811 38.000 0.087 0.000 1.350 120 I HN 0.275 nan 8.210 nan 0.000 0.464 121 P HA -0.048 nan 4.420 nan 0.000 0.239 121 P C 0.869 178.214 177.300 0.076 0.000 1.188 121 P CA 0.634 63.785 63.100 0.085 0.000 0.794 121 P CB 0.528 32.264 31.700 0.060 0.000 0.937 122 Q N 0.039 119.885 119.800 0.076 0.000 2.541 122 Q HA 0.044 4.384 4.340 0.001 0.000 0.215 122 Q C 0.320 176.390 176.000 0.118 0.000 0.977 122 Q CA 0.674 56.523 55.803 0.076 0.000 0.934 122 Q CB 0.009 28.789 28.738 0.070 0.000 0.988 122 Q HN 0.181 nan 8.270 nan 0.000 0.521 123 V N 1.718 121.720 119.914 0.146 0.000 2.288 123 V HA 0.202 4.322 4.120 0.001 0.000 0.266 123 V C 0.841 177.055 176.094 0.201 0.000 1.048 123 V CA 0.115 62.538 62.300 0.206 0.000 0.842 123 V CB 0.764 32.701 31.823 0.191 0.000 1.064 123 V HN 0.070 nan 8.190 nan 0.000 0.472 124 K N 4.113 124.585 120.400 0.120 0.000 2.446 124 K HA 0.347 4.667 4.320 0.001 0.000 0.203 124 K C -0.217 176.317 176.600 -0.110 0.000 1.027 124 K CA 0.212 56.401 56.287 -0.162 0.000 1.166 124 K CB -0.047 32.262 32.500 -0.319 0.000 0.869 124 K HN 0.658 nan 8.250 nan 0.000 0.504 125 Y N -0.959 119.503 120.300 0.270 0.000 2.462 125 Y HA 0.613 5.164 4.550 0.001 0.000 0.346 125 Y C -0.087 175.900 175.900 0.145 0.000 0.976 125 Y CA -1.491 56.741 58.100 0.221 0.000 1.044 125 Y CB 2.022 40.685 38.460 0.339 0.000 1.230 125 Y HN -0.006 nan 8.280 nan 0.000 0.455 126 I N 2.370 123.067 120.570 0.212 0.000 2.474 126 I HA 0.373 4.543 4.170 0.001 0.000 0.294 126 I C -1.025 175.134 176.117 0.069 0.000 1.005 126 I CA -0.749 60.589 61.300 0.063 0.000 1.113 126 I CB 1.802 39.752 38.000 -0.083 0.000 1.289 126 I HN 0.574 nan 8.210 nan 0.000 0.436 127 C N 7.847 127.195 119.300 0.080 0.000 2.294 127 C HA 0.538 4.998 4.460 0.001 0.000 0.319 127 C C -0.202 174.859 174.990 0.118 0.000 1.164 127 C CA -0.535 58.526 59.018 0.072 0.000 1.497 127 C CB -0.753 27.031 27.740 0.074 0.000 2.061 127 C HN 0.598 nan 8.230 nan 0.000 0.438 128 L N 6.116 127.432 121.223 0.155 0.000 2.264 128 L HA 0.498 4.839 4.340 0.001 0.000 0.289 128 L C -0.216 176.829 176.870 0.291 0.000 1.044 128 L CA 0.291 55.307 54.840 0.293 0.000 0.807 128 L CB 0.767 43.050 42.059 0.374 0.000 1.192 128 L HN 0.570 nan 8.230 nan 0.000 0.425 129 D N 4.145 124.659 120.400 0.191 0.000 2.469 129 D HA 0.511 5.152 4.640 0.001 0.000 0.251 129 D C -0.202 176.050 176.300 -0.080 0.000 1.173 129 D CA 0.001 54.018 54.000 0.028 0.000 0.882 129 D CB 2.564 43.370 40.800 0.010 0.000 1.129 129 D HN 0.338 nan 8.370 nan 0.000 0.549 130 V N 0.746 120.452 119.914 -0.346 0.000 3.093 130 V HA 0.699 4.820 4.120 0.001 0.000 0.320 130 V C 1.286 177.194 176.094 -0.310 0.000 1.093 130 V CA -0.307 61.755 62.300 -0.397 0.000 1.016 130 V CB 1.679 33.026 31.823 -0.793 0.000 1.096 130 V HN 0.504 nan 8.190 nan 0.000 0.452 131 A N 1.843 124.536 122.820 -0.212 0.000 1.828 131 A HA -0.046 4.275 4.320 0.001 0.000 0.215 131 A C 1.298 178.793 177.584 -0.148 0.000 1.203 131 A CA 2.173 54.125 52.037 -0.142 0.000 0.614 131 A CB -0.406 18.536 19.000 -0.097 0.000 0.844 131 A HN 1.136 nan 8.150 nan 0.000 0.445 132 N N -0.040 118.578 118.700 -0.138 0.000 2.485 132 N HA 0.386 5.127 4.740 0.001 0.000 0.243 132 N C 0.525 175.958 175.510 -0.129 0.000 0.987 132 N CA 0.338 53.348 53.050 -0.067 0.000 0.940 132 N CB 1.036 39.517 38.487 -0.011 0.000 1.122 132 N HN 0.180 nan 8.380 nan 0.000 0.509 133 G N 1.773 110.487 108.800 -0.144 0.000 2.882 133 G HA2 -0.120 3.840 3.960 0.001 0.000 0.206 133 G HA3 -0.120 3.840 3.960 0.001 0.000 0.206 133 G C 0.144 175.014 174.900 -0.050 0.000 1.155 133 G CA 0.418 45.338 45.100 -0.300 0.000 0.800 133 G HN 0.608 nan 8.290 nan 0.000 0.524 134 Y N 0.569 120.849 120.300 -0.034 0.000 2.458 134 Y HA 0.411 4.961 4.550 0.001 0.000 0.256 134 Y C 1.896 177.821 175.900 0.042 0.000 1.159 134 Y CA -0.531 57.578 58.100 0.015 0.000 1.261 134 Y CB 0.053 38.504 38.460 -0.016 0.000 1.119 134 Y HN 0.160 nan 8.280 nan 0.000 0.524 135 S N 0.558 116.365 115.700 0.177 0.000 2.505 135 S HA 0.124 4.594 4.470 0.001 0.000 0.276 135 S C 1.367 176.062 174.600 0.159 0.000 1.274 135 S CA -0.331 57.953 58.200 0.141 0.000 1.053 135 S CB 0.316 63.577 63.200 0.102 0.000 0.919 135 S HN 0.277 nan 8.310 nan 0.000 0.490 136 E N 2.291 122.556 120.200 0.108 0.000 2.114 136 E HA -0.207 4.144 4.350 0.001 0.000 0.199 136 E C 2.227 178.885 176.600 0.097 0.000 1.008 136 E CA 2.590 59.040 56.400 0.084 0.000 0.810 136 E CB -0.805 28.927 29.700 0.055 0.000 0.739 136 E HN 0.990 nan 8.360 nan 0.000 0.456 137 H N -1.311 117.820 119.070 0.102 0.000 2.394 137 H HA -0.191 4.365 4.556 0.001 0.000 0.297 137 H C 1.987 177.421 175.328 0.177 0.000 1.113 137 H CA 1.818 57.930 56.048 0.107 0.000 1.277 137 H CB -1.007 28.804 29.762 0.082 0.000 1.370 137 H HN 0.278 nan 8.280 nan 0.000 0.506 138 F N 1.099 121.073 119.950 0.040 0.000 2.128 138 F HA -0.060 4.467 4.527 0.001 0.000 0.295 138 F C 2.635 178.485 175.800 0.084 0.000 1.100 138 F CA 1.613 59.658 58.000 0.075 0.000 1.260 138 F CB -0.621 38.400 39.000 0.036 0.000 1.009 138 F HN 0.208 nan 8.300 nan 0.000 0.476 139 V N 0.804 120.731 119.914 0.022 0.000 2.278 139 V HA -0.353 3.768 4.120 0.001 0.000 0.251 139 V C 2.708 178.721 176.094 -0.134 0.000 1.062 139 V CA 2.673 64.911 62.300 -0.103 0.000 1.038 139 V CB -1.940 29.870 31.823 -0.021 0.000 0.646 139 V HN 0.531 nan 8.190 nan 0.000 0.447 140 E N -0.387 119.781 120.200 -0.053 0.000 2.047 140 E HA -0.280 4.070 4.350 0.001 0.000 0.191 140 E C 1.933 178.479 176.600 -0.090 0.000 0.987 140 E CA 1.431 57.797 56.400 -0.057 0.000 0.799 140 E CB -0.836 28.859 29.700 -0.008 0.000 0.752 140 E HN 0.622 nan 8.360 nan 0.000 0.449 141 F N 1.251 121.081 119.950 -0.200 0.000 2.154 141 F HA -0.194 4.334 4.527 0.001 0.000 0.301 141 F C 2.342 177.945 175.800 -0.328 0.000 1.087 141 F CA 1.863 59.713 58.000 -0.250 0.000 1.274 141 F CB -0.385 38.501 39.000 -0.190 0.000 1.009 141 F HN 0.092 nan 8.300 nan 0.000 0.485 142 V N 0.772 120.393 119.914 -0.487 0.000 2.237 142 V HA -0.349 3.772 4.120 0.001 0.000 0.245 142 V C 2.428 178.285 176.094 -0.395 0.000 1.046 142 V CA 2.450 64.421 62.300 -0.548 0.000 1.007 142 V CB -0.837 30.664 31.823 -0.537 0.000 0.638 142 V HN 0.264 nan 8.190 nan 0.000 0.445 143 K N -0.064 120.171 120.400 -0.277 0.000 2.015 143 K HA -0.256 4.064 4.320 0.001 0.000 0.216 143 K C 1.947 178.421 176.600 -0.210 0.000 1.052 143 K CA 2.103 58.276 56.287 -0.191 0.000 0.937 143 K CB -0.536 31.884 32.500 -0.134 0.000 0.719 143 K HN 0.470 nan 8.250 nan 0.000 0.446 144 D N 0.480 120.723 120.400 -0.261 0.000 2.126 144 D HA -0.185 4.456 4.640 0.001 0.000 0.190 144 D C 1.986 178.122 176.300 -0.275 0.000 1.001 144 D CA 1.418 55.257 54.000 -0.268 0.000 0.841 144 D CB -0.540 40.053 40.800 -0.344 0.000 0.949 144 D HN -0.021 nan 8.370 nan 0.000 0.446 145 V N 0.972 120.613 119.914 -0.455 0.000 2.469 145 V HA -0.263 3.857 4.120 0.001 0.000 0.251 145 V C 2.477 178.563 176.094 -0.013 0.000 1.064 145 V CA 1.674 63.828 62.300 -0.242 0.000 1.066 145 V CB -0.481 31.069 31.823 -0.455 0.000 0.667 145 V HN 0.072 nan 8.190 nan 0.000 0.461 146 R N 1.455 121.895 120.500 -0.100 0.000 2.070 146 R HA -0.155 4.186 4.340 0.001 0.000 0.233 146 R C 2.368 178.674 176.300 0.009 0.000 1.137 146 R CA 2.558 58.641 56.100 -0.028 0.000 0.945 146 R CB -0.816 29.445 30.300 -0.066 0.000 0.845 146 R HN 0.423 nan 8.270 nan 0.000 0.430 147 K N 1.048 121.428 120.400 -0.034 0.000 2.009 147 K HA -0.084 4.236 4.320 0.001 0.000 0.210 147 K C 2.312 178.880 176.600 -0.054 0.000 1.049 147 K CA 1.691 57.955 56.287 -0.038 0.000 0.929 147 K CB -0.915 31.552 32.500 -0.054 0.000 0.714 147 K HN 0.234 nan 8.250 nan 0.000 0.440 148 R N -1.228 119.237 120.500 -0.059 0.000 2.193 148 R HA 0.002 4.343 4.340 0.001 0.000 0.229 148 R C -0.286 175.654 176.300 -0.601 0.000 1.110 148 R CA 0.969 56.922 56.100 -0.245 0.000 0.988 148 R CB -0.159 30.094 30.300 -0.079 0.000 0.871 148 R HN 0.513 nan 8.270 nan 0.000 0.458 149 F N -0.002 119.948 119.950 0.001 0.000 2.627 149 F HA 0.284 4.811 4.527 0.001 0.000 0.344 149 F C -1.580 174.268 175.800 0.080 0.000 1.505 149 F CA -1.841 56.182 58.000 0.038 0.000 1.111 149 F CB 1.608 40.560 39.000 -0.079 0.000 1.585 149 F HN -0.107 nan 8.300 nan 0.000 0.582 150 P HA -0.198 nan 4.420 nan 0.000 0.224 150 P C 0.260 177.631 177.300 0.120 0.000 1.142 150 P CA 1.542 64.703 63.100 0.100 0.000 0.778 150 P CB 0.370 32.097 31.700 0.045 0.000 0.764 151 Q N -1.809 118.096 119.800 0.175 0.000 2.135 151 Q HA 0.136 4.476 4.340 0.001 0.000 0.222 151 Q C -0.356 175.668 176.000 0.040 0.000 0.808 151 Q CA -0.257 55.606 55.803 0.100 0.000 1.049 151 Q CB 0.295 29.063 28.738 0.050 0.000 1.168 151 Q HN 0.439 nan 8.270 nan 0.000 0.483 152 H N 0.201 119.312 119.070 0.067 0.000 2.463 152 H HA 0.258 4.815 4.556 0.001 0.000 0.332 152 H C -0.280 175.022 175.328 -0.043 0.000 1.127 152 H CA 0.054 56.101 56.048 -0.002 0.000 1.238 152 H CB 1.362 31.126 29.762 0.003 0.000 1.478 152 H HN -0.128 nan 8.280 nan 0.000 0.499 153 T N 4.271 118.784 114.554 -0.069 0.000 2.814 153 T HA 0.289 4.640 4.350 0.001 0.000 0.297 153 T C 0.507 175.191 174.700 -0.026 0.000 0.956 153 T CA -0.230 61.799 62.100 -0.118 0.000 1.123 153 T CB -0.082 68.563 68.868 -0.372 0.000 0.902 153 T HN 0.321 nan 8.240 nan 0.000 0.528 154 I N 3.910 124.449 120.570 -0.052 0.000 2.354 154 I HA 0.357 4.528 4.170 0.001 0.000 0.292 154 I C 0.118 176.181 176.117 -0.088 0.000 0.989 154 I CA -0.583 60.690 61.300 -0.046 0.000 1.188 154 I CB 1.363 39.332 38.000 -0.052 0.000 1.342 154 I HN 0.412 nan 8.210 nan 0.000 0.457 155 M N 6.030 125.583 119.600 -0.078 0.000 2.149 155 M HA 0.641 5.121 4.480 0.001 0.000 0.342 155 M C -0.462 175.833 176.300 -0.007 0.000 1.068 155 M CA -0.321 54.915 55.300 -0.107 0.000 0.991 155 M CB 1.804 34.298 32.600 -0.177 0.000 1.596 155 M HN 0.674 nan 8.290 nan 0.000 0.439 156 A N 2.671 125.509 122.820 0.030 0.000 2.398 156 A HA 0.986 5.307 4.320 0.001 0.000 0.301 156 A C -0.499 177.202 177.584 0.196 0.000 1.041 156 A CA -0.488 51.660 52.037 0.185 0.000 0.711 156 A CB 1.625 20.709 19.000 0.140 0.000 1.240 156 A HN 0.914 nan 8.150 nan 0.000 0.420 157 G N 0.747 109.671 108.800 0.207 0.000 2.606 157 G HA2 0.565 4.526 3.960 0.001 0.000 0.300 157 G HA3 0.565 4.526 3.960 0.001 0.000 0.300 157 G C -1.675 173.117 174.900 -0.180 0.000 1.360 157 G CA -0.716 44.400 45.100 0.026 0.000 0.783 157 G HN 0.685 nan 8.290 nan 0.000 0.484 158 N N -1.197 117.397 118.700 -0.177 0.000 2.404 158 N HA 0.781 5.522 4.740 0.001 0.000 0.297 158 N C -0.120 175.357 175.510 -0.055 0.000 1.163 158 N CA -0.357 52.647 53.050 -0.077 0.000 0.864 158 N CB 2.365 40.824 38.487 -0.047 0.000 1.247 158 N HN 0.864 nan 8.380 nan 0.000 0.510 159 V N -2.403 117.483 119.914 -0.046 0.000 3.165 159 V HA 0.758 4.878 4.120 0.001 0.000 0.309 159 V C -0.091 176.005 176.094 0.004 0.000 1.267 159 V CA -0.777 61.501 62.300 -0.036 0.000 1.067 159 V CB 1.681 33.285 31.823 -0.365 0.000 1.082 159 V HN 0.481 nan 8.190 nan 0.000 0.451 160 V N -3.442 116.488 119.914 0.026 0.000 3.440 160 V HA 0.511 4.631 4.120 0.001 0.000 0.301 160 V C 0.156 176.035 176.094 -0.358 0.000 1.555 160 V CA 0.595 62.786 62.300 -0.183 0.000 1.095 160 V CB -0.265 31.396 31.823 -0.269 0.000 0.936 160 V HN 0.995 nan 8.190 nan 0.000 0.452 161 T N 0.649 115.108 114.554 -0.158 0.000 2.886 161 T HA 0.611 4.961 4.350 0.001 0.000 0.292 161 T C 1.265 175.906 174.700 -0.098 0.000 1.012 161 T CA 0.129 62.138 62.100 -0.151 0.000 0.982 161 T CB 1.659 70.510 68.868 -0.027 0.000 1.018 161 T HN 0.280 nan 8.240 nan 0.000 0.451 162 G N 2.204 110.959 108.800 -0.076 0.000 2.513 162 G HA2 -0.315 3.645 3.960 0.001 0.000 0.219 162 G HA3 -0.315 3.645 3.960 0.001 0.000 0.219 162 G C 1.234 176.102 174.900 -0.053 0.000 1.160 162 G CA 1.786 46.852 45.100 -0.057 0.000 0.767 162 G HN 0.883 nan 8.290 nan 0.000 0.571 163 E N -0.041 120.140 120.200 -0.033 0.000 2.026 163 E HA -0.239 4.112 4.350 0.001 0.000 0.206 163 E C 2.245 178.806 176.600 -0.065 0.000 1.028 163 E CA 1.696 58.081 56.400 -0.026 0.000 0.845 163 E CB -0.624 29.082 29.700 0.010 0.000 0.772 163 E HN 0.334 nan 8.360 nan 0.000 0.462 164 M N 0.855 120.384 119.600 -0.119 0.000 2.435 164 M HA -0.057 4.423 4.480 0.001 0.000 0.262 164 M C 1.747 177.931 176.300 -0.194 0.000 1.065 164 M CA 0.952 56.107 55.300 -0.241 0.000 1.076 164 M CB 0.009 32.210 32.600 -0.664 0.000 1.403 164 M HN 0.119 nan 8.290 nan 0.000 0.454 165 V N -0.182 119.646 119.914 -0.144 0.000 2.323 165 V HA -0.235 3.886 4.120 0.001 0.000 0.244 165 V C 2.065 178.115 176.094 -0.074 0.000 1.041 165 V CA 1.973 64.210 62.300 -0.105 0.000 1.025 165 V CB -0.635 31.135 31.823 -0.089 0.000 0.656 165 V HN 0.488 nan 8.190 nan 0.000 0.451 166 E N -0.018 120.145 120.200 -0.062 0.000 2.047 166 E HA -0.275 4.075 4.350 0.001 0.000 0.191 166 E C 2.172 178.745 176.600 -0.045 0.000 0.987 166 E CA 1.362 57.737 56.400 -0.043 0.000 0.799 166 E CB -0.162 29.520 29.700 -0.030 0.000 0.752 166 E HN 0.598 nan 8.360 nan 0.000 0.449 167 E N 1.477 121.646 120.200 -0.052 0.000 2.065 167 E HA -0.215 4.135 4.350 0.001 0.000 0.201 167 E C 1.978 178.545 176.600 -0.056 0.000 1.016 167 E CA 1.334 57.705 56.400 -0.049 0.000 0.818 167 E CB -0.294 29.374 29.700 -0.053 0.000 0.749 167 E HN 0.201 nan 8.360 nan 0.000 0.453 168 L N -0.024 121.160 121.223 -0.065 0.000 2.093 168 L HA -0.120 4.221 4.340 0.001 0.000 0.208 168 L C 2.585 179.416 176.870 -0.064 0.000 1.085 168 L CA 0.923 55.722 54.840 -0.068 0.000 0.755 168 L CB -0.364 41.669 42.059 -0.045 0.000 0.904 168 L HN 0.249 nan 8.230 nan 0.000 0.435 169 I N -0.345 120.195 120.570 -0.050 0.000 2.252 169 I HA -0.286 3.885 4.170 0.001 0.000 0.245 169 I C 2.349 178.445 176.117 -0.035 0.000 1.102 169 I CA 1.280 62.558 61.300 -0.037 0.000 1.385 169 I CB -0.099 37.883 38.000 -0.030 0.000 1.064 169 I HN 0.235 nan 8.210 nan 0.000 0.414 170 L N -0.364 120.837 121.223 -0.036 0.000 2.109 170 L HA -0.115 4.225 4.340 0.001 0.000 0.207 170 L C 2.246 179.091 176.870 -0.042 0.000 1.086 170 L CA 0.927 55.748 54.840 -0.031 0.000 0.760 170 L CB -0.438 41.605 42.059 -0.026 0.000 0.910 170 L HN 0.093 nan 8.230 nan 0.000 0.437 171 S N -0.378 115.287 115.700 -0.058 0.000 2.660 171 S HA 0.129 4.600 4.470 0.001 0.000 0.228 171 S C 1.374 175.920 174.600 -0.090 0.000 0.966 171 S CA 0.794 58.949 58.200 -0.076 0.000 0.940 171 S CB 0.139 63.282 63.200 -0.095 0.000 0.773 171 S HN 0.700 nan 8.310 nan 0.000 0.535 172 G N 0.501 109.259 108.800 -0.071 0.000 2.336 172 G HA2 -0.091 3.870 3.960 0.001 0.000 0.194 172 G HA3 -0.091 3.870 3.960 0.001 0.000 0.194 172 G C 0.185 175.049 174.900 -0.061 0.000 0.999 172 G CA -0.311 44.750 45.100 -0.065 0.000 0.669 172 G HN 0.746 nan 8.290 nan 0.000 0.482 173 A N 0.507 123.281 122.820 -0.077 0.000 2.407 173 A HA 0.573 4.893 4.320 0.001 0.000 0.248 173 A C 1.032 178.597 177.584 -0.031 0.000 1.082 173 A CA 0.923 52.920 52.037 -0.066 0.000 0.785 173 A CB 0.338 19.294 19.000 -0.074 0.000 1.020 173 A HN 0.196 nan 8.150 nan 0.000 0.489 174 D N 0.117 120.497 120.400 -0.033 0.000 2.269 174 D HA 0.104 4.744 4.640 0.001 0.000 0.220 174 D C 0.322 176.630 176.300 0.015 0.000 0.962 174 D CA 1.113 55.116 54.000 0.004 0.000 0.884 174 D CB 0.149 40.919 40.800 -0.051 0.000 1.023 174 D HN 0.454 nan 8.370 nan 0.000 0.484 175 I N 2.253 122.782 120.570 -0.068 0.000 2.433 175 I HA 0.273 4.444 4.170 0.001 0.000 0.292 175 I C -0.333 175.753 176.117 -0.052 0.000 1.001 175 I CA -0.713 60.555 61.300 -0.054 0.000 1.119 175 I CB 2.156 40.021 38.000 -0.224 0.000 1.289 175 I HN -0.198 nan 8.210 nan 0.000 0.438 176 I N 5.407 125.966 120.570 -0.018 0.000 2.336 176 I HA 0.279 4.450 4.170 0.001 0.000 0.292 176 I C 0.545 176.646 176.117 -0.026 0.000 0.991 176 I CA -0.861 60.427 61.300 -0.020 0.000 1.227 176 I CB 1.001 38.985 38.000 -0.027 0.000 1.366 176 I HN 0.351 nan 8.210 nan 0.000 0.466 177 K N 5.433 125.818 120.400 -0.026 0.000 2.310 177 K HA 0.338 4.658 4.320 0.001 0.000 0.290 177 K C -0.596 175.988 176.600 -0.026 0.000 1.077 177 K CA -0.380 55.888 56.287 -0.032 0.000 0.922 177 K CB 1.232 33.712 32.500 -0.032 0.000 1.057 177 K HN 0.281 nan 8.250 nan 0.000 0.479 178 V N 1.907 121.810 119.914 -0.018 0.000 2.407 178 V HA 0.577 4.698 4.120 0.001 0.000 0.278 178 V C 0.497 176.587 176.094 -0.007 0.000 1.037 178 V CA -0.290 61.999 62.300 -0.018 0.000 0.900 178 V CB 1.179 32.995 31.823 -0.012 0.000 0.983 178 V HN 0.994 nan 8.190 nan 0.000 0.459 179 G N 5.428 114.224 108.800 -0.008 0.000 2.380 179 G HA2 0.198 4.159 3.960 0.001 0.000 0.250 179 G HA3 0.198 4.159 3.960 0.001 0.000 0.250 179 G C -1.424 173.478 174.900 0.003 0.000 1.578 179 G CA -0.866 44.234 45.100 -0.001 0.000 0.974 179 G HN 0.599 nan 8.290 nan 0.000 0.680 180 I N 2.585 123.163 120.570 0.013 0.000 2.563 180 I HA 0.602 4.773 4.170 0.001 0.000 0.285 180 I C 0.967 177.088 176.117 0.007 0.000 1.123 180 I CA 0.299 61.605 61.300 0.010 0.000 1.059 180 I CB 1.551 39.564 38.000 0.021 0.000 1.229 180 I HN 1.660 nan 8.210 nan 0.000 0.442 181 G N 6.744 115.540 108.800 -0.008 0.000 2.784 181 G HA2 -0.170 3.791 3.960 0.001 0.000 0.204 181 G HA3 -0.170 3.791 3.960 0.001 0.000 0.204 181 G C -1.845 173.043 174.900 -0.020 0.000 1.300 181 G CA -0.238 44.853 45.100 -0.014 0.000 0.863 181 G HN 0.483 nan 8.290 nan 0.000 0.541 182 P HA 0.198 nan 4.420 nan 0.000 0.236 182 P C 1.410 178.704 177.300 -0.010 0.000 1.172 182 P CA 1.385 64.460 63.100 -0.042 0.000 0.759 182 P CB -0.291 31.355 31.700 -0.090 0.000 0.843 183 G N -0.740 108.064 108.800 0.007 0.000 2.554 183 G HA2 0.252 4.213 3.960 0.001 0.000 0.238 183 G HA3 0.252 4.213 3.960 0.001 0.000 0.238 183 G C 1.418 176.352 174.900 0.057 0.000 1.259 183 G CA 0.340 45.461 45.100 0.036 0.000 0.843 183 G HN 0.212 nan 8.290 nan 0.000 0.582 184 S N 0.857 116.618 115.700 0.100 0.000 2.349 184 S HA 0.085 4.556 4.470 0.001 0.000 0.216 184 S C 2.422 177.124 174.600 0.171 0.000 1.033 184 S CA 2.609 60.888 58.200 0.132 0.000 1.021 184 S CB -0.848 62.444 63.200 0.155 0.000 0.968 184 S HN 1.557 nan 8.310 nan 0.000 0.426 185 V N 0.496 120.565 119.914 0.258 0.000 3.510 185 V HA 0.222 4.342 4.120 0.001 0.000 0.270 185 V C 1.415 177.526 176.094 0.028 0.000 1.201 185 V CA 0.943 63.318 62.300 0.125 0.000 1.166 185 V CB -1.520 30.248 31.823 -0.091 0.000 0.825 185 V HN 0.714 nan 8.190 nan 0.000 0.484 186 C N 1.458 120.782 119.300 0.040 0.000 2.527 186 C HA 0.602 5.063 4.460 0.001 0.000 0.396 186 C C 1.235 176.229 174.990 0.006 0.000 1.289 186 C CA 0.649 59.672 59.018 0.008 0.000 2.047 186 C CB 0.095 27.840 27.740 0.009 0.000 2.568 186 C HN 0.724 nan 8.230 nan 0.000 0.573 187 T N 1.111 115.661 114.554 -0.007 0.000 3.794 187 T HA 0.126 4.476 4.350 0.001 0.000 0.300 187 T C 0.728 175.418 174.700 -0.017 0.000 0.961 187 T CA -0.029 62.065 62.100 -0.009 0.000 1.025 187 T CB -0.285 68.579 68.868 -0.007 0.000 1.175 187 T HN 0.668 nan 8.240 nan 0.000 0.474 188 T N 2.177 116.719 114.554 -0.020 0.000 2.720 188 T HA -0.106 4.244 4.350 0.001 0.000 0.268 188 T C 2.083 176.767 174.700 -0.027 0.000 1.037 188 T CA 1.250 63.334 62.100 -0.026 0.000 1.144 188 T CB -0.115 68.737 68.868 -0.026 0.000 0.864 188 T HN 0.443 nan 8.240 nan 0.000 0.444 189 R N 1.028 121.513 120.500 -0.025 0.000 2.081 189 R HA -0.049 4.291 4.340 0.001 0.000 0.235 189 R C 3.065 179.350 176.300 -0.026 0.000 1.131 189 R CA 1.721 57.804 56.100 -0.028 0.000 0.960 189 R CB -0.381 29.901 30.300 -0.030 0.000 0.856 189 R HN 0.444 nan 8.270 nan 0.000 0.436 190 K N 1.710 122.097 120.400 -0.022 0.000 2.025 190 K HA -0.134 4.187 4.320 0.001 0.000 0.207 190 K C 1.886 178.473 176.600 -0.021 0.000 1.049 190 K CA 1.617 57.892 56.287 -0.020 0.000 0.933 190 K CB -0.332 32.158 32.500 -0.015 0.000 0.714 190 K HN 0.228 nan 8.250 nan 0.000 0.438 191 K N -0.135 120.251 120.400 -0.022 0.000 2.365 191 K HA -0.010 4.311 4.320 0.001 0.000 0.197 191 K C 1.796 178.381 176.600 -0.026 0.000 1.042 191 K CA 1.507 57.780 56.287 -0.023 0.000 0.987 191 K CB 0.493 32.979 32.500 -0.023 0.000 0.779 191 K HN 0.641 nan 8.250 nan 0.000 0.484 192 T N -5.530 109.007 114.554 -0.029 0.000 3.028 192 T HA 0.185 4.536 4.350 0.001 0.000 0.262 192 T C 1.296 175.975 174.700 -0.034 0.000 0.916 192 T CA 0.367 62.448 62.100 -0.032 0.000 0.873 192 T CB 0.852 69.697 68.868 -0.037 0.000 1.232 192 T HN 0.166 nan 8.240 nan 0.000 0.529 193 G N 1.219 110.000 108.800 -0.033 0.000 2.155 193 G HA2 -0.209 3.752 3.960 0.001 0.000 0.257 193 G HA3 -0.209 3.752 3.960 0.001 0.000 0.257 193 G C 0.000 174.878 174.900 -0.037 0.000 0.983 193 G CA 0.195 45.274 45.100 -0.034 0.000 0.676 193 G HN 0.875 nan 8.290 nan 0.000 0.528 194 V N 0.157 120.048 119.914 -0.038 0.000 2.435 194 V HA 0.902 5.022 4.120 0.001 0.000 0.290 194 V C 0.804 176.883 176.094 -0.026 0.000 1.030 194 V CA 0.537 62.813 62.300 -0.040 0.000 0.881 194 V CB 1.345 33.133 31.823 -0.059 0.000 0.983 194 V HN 1.299 nan 8.190 nan 0.000 0.445 195 G N 3.068 111.867 108.800 -0.003 0.000 2.428 195 G HA2 0.562 4.523 3.960 0.001 0.000 0.304 195 G HA3 0.562 4.523 3.960 0.001 0.000 0.304 195 G C -2.270 172.701 174.900 0.117 0.000 1.303 195 G CA -0.427 44.689 45.100 0.027 0.000 0.825 195 G HN 0.542 nan 8.290 nan 0.000 0.484 196 Y N -0.202 120.054 120.300 -0.074 0.000 2.337 196 Y HA 0.440 4.991 4.550 0.001 0.000 0.318 196 Y C -2.575 173.262 175.900 -0.104 0.000 1.258 196 Y CA -0.871 57.184 58.100 -0.075 0.000 1.132 196 Y CB 2.466 40.895 38.460 -0.052 0.000 1.307 196 Y HN 0.500 nan 8.280 nan 0.000 0.428 197 P HA 0.016 nan 4.420 nan 0.000 0.262 197 P C 0.280 177.502 177.300 -0.131 0.000 1.182 197 P CA 0.269 63.261 63.100 -0.179 0.000 0.761 197 P CB 0.914 32.468 31.700 -0.242 0.000 0.795 198 Q N 2.203 121.819 119.800 -0.306 0.000 2.029 198 Q HA -0.202 4.138 4.340 0.001 0.000 0.209 198 Q C 1.761 177.598 176.000 -0.271 0.000 0.999 198 Q CA 1.790 57.366 55.803 -0.378 0.000 0.857 198 Q CB -1.020 27.201 28.738 -0.860 0.000 0.926 198 Q HN 0.406 nan 8.270 nan 0.000 0.415 199 L N 0.551 121.523 121.223 -0.418 0.000 1.997 199 L HA -0.223 4.117 4.340 0.001 0.000 0.216 199 L C 2.280 179.154 176.870 0.007 0.000 1.074 199 L CA 2.170 56.977 54.840 -0.054 0.000 0.763 199 L CB -0.797 41.215 42.059 -0.079 0.000 0.890 199 L HN 0.094 nan 8.230 nan 0.000 0.434 200 S N -0.569 115.122 115.700 -0.014 0.000 2.382 200 S HA -0.150 4.320 4.470 0.001 0.000 0.228 200 S C 2.038 176.749 174.600 0.185 0.000 1.027 200 S CA 1.016 59.262 58.200 0.078 0.000 0.991 200 S CB -0.596 62.628 63.200 0.040 0.000 0.823 200 S HN 0.683 nan 8.310 nan 0.000 0.469 201 A N 1.343 124.298 122.820 0.225 0.000 1.845 201 A HA -0.070 4.250 4.320 0.001 0.000 0.215 201 A C 2.353 179.969 177.584 0.053 0.000 1.195 201 A CA 1.715 53.831 52.037 0.131 0.000 0.616 201 A CB -1.159 17.901 19.000 0.100 0.000 0.832 201 A HN 0.315 nan 8.150 nan 0.000 0.443 202 V N 0.102 120.059 119.914 0.071 0.000 2.252 202 V HA -0.391 3.730 4.120 0.001 0.000 0.249 202 V C 2.708 178.848 176.094 0.077 0.000 1.056 202 V CA 2.517 64.866 62.300 0.082 0.000 1.022 202 V CB -0.751 31.165 31.823 0.155 0.000 0.641 202 V HN 0.577 nan 8.190 nan 0.000 0.445 203 M N -0.840 118.825 119.600 0.109 0.000 2.080 203 M HA -0.252 4.228 4.480 0.001 0.000 0.260 203 M C 2.254 178.591 176.300 0.062 0.000 1.068 203 M CA 2.107 57.473 55.300 0.111 0.000 1.109 203 M CB -0.583 32.100 32.600 0.138 0.000 1.342 203 M HN 0.416 nan 8.290 nan 0.000 0.405 204 E N -0.459 119.775 120.200 0.057 0.000 2.051 204 E HA -0.187 4.164 4.350 0.001 0.000 0.192 204 E C 2.071 178.659 176.600 -0.020 0.000 0.991 204 E CA 1.537 57.955 56.400 0.030 0.000 0.799 204 E CB -0.127 29.600 29.700 0.045 0.000 0.748 204 E HN 0.545 nan 8.360 nan 0.000 0.449 205 C N 0.670 119.945 119.300 -0.041 0.000 2.453 205 C HA -0.048 4.413 4.460 0.001 0.000 0.277 205 C C 2.912 177.826 174.990 -0.127 0.000 1.262 205 C CA 0.685 59.657 59.018 -0.077 0.000 1.718 205 C CB -0.965 26.731 27.740 -0.073 0.000 2.031 205 C HN 0.526 nan 8.230 nan 0.000 0.480 206 A N 0.561 123.293 122.820 -0.146 0.000 1.917 206 A HA -0.289 4.031 4.320 0.001 0.000 0.219 206 A C 1.771 179.045 177.584 -0.517 0.000 1.182 206 A CA 2.547 54.360 52.037 -0.374 0.000 0.633 206 A CB -0.790 18.091 19.000 -0.198 0.000 0.819 206 A HN 0.592 nan 8.150 nan 0.000 0.448 207 D N -0.623 119.667 120.400 -0.183 0.000 2.084 207 D HA -0.027 4.614 4.640 0.001 0.000 0.194 207 D C 2.230 178.499 176.300 -0.051 0.000 0.990 207 D CA 1.712 55.676 54.000 -0.061 0.000 0.826 207 D CB -0.229 40.577 40.800 0.010 0.000 0.971 207 D HN 0.376 nan 8.370 nan 0.000 0.453 208 A N 0.685 123.468 122.820 -0.062 0.000 1.859 208 A HA -0.118 4.203 4.320 0.001 0.000 0.217 208 A C 2.367 179.927 177.584 -0.041 0.000 1.198 208 A CA 2.790 54.803 52.037 -0.040 0.000 0.629 208 A CB -1.349 17.623 19.000 -0.048 0.000 0.830 208 A HN 0.298 nan 8.150 nan 0.000 0.446 209 A N -0.756 122.011 122.820 -0.087 0.000 1.892 209 A HA -0.261 4.059 4.320 0.001 0.000 0.218 209 A C 1.922 179.529 177.584 0.039 0.000 1.188 209 A CA 1.919 53.924 52.037 -0.052 0.000 0.631 209 A CB -1.251 17.703 19.000 -0.076 0.000 0.822 209 A HN 0.799 nan 8.150 nan 0.000 0.447 210 H N -1.311 117.757 119.070 -0.003 0.000 2.421 210 H HA -0.069 4.488 4.556 0.001 0.000 0.298 210 H C 2.358 177.684 175.328 -0.004 0.000 1.087 210 H CA 0.241 56.289 56.048 0.000 0.000 1.330 210 H CB -0.066 29.722 29.762 0.043 0.000 1.388 210 H HN 0.564 nan 8.280 nan 0.000 0.526 211 G N 0.783 109.652 108.800 0.115 0.000 2.422 211 G HA2 -0.183 3.778 3.960 0.001 0.000 0.218 211 G HA3 -0.183 3.778 3.960 0.001 0.000 0.218 211 G C 1.335 176.259 174.900 0.039 0.000 1.146 211 G CA 0.395 45.535 45.100 0.065 0.000 0.769 211 G HN 0.270 nan 8.290 nan 0.000 0.547 212 L N 0.325 121.563 121.223 0.025 0.000 2.627 212 L HA 0.292 4.632 4.340 0.001 0.000 0.232 212 L C 1.893 178.759 176.870 -0.006 0.000 1.150 212 L CA 0.377 55.220 54.840 0.006 0.000 0.917 212 L CB -0.415 41.641 42.059 -0.005 0.000 1.104 212 L HN 0.381 nan 8.230 nan 0.000 0.445 213 K N 0.030 120.428 120.400 -0.003 0.000 3.129 213 K HA -0.151 4.170 4.320 0.001 0.000 0.273 213 K C 0.463 176.966 176.600 -0.160 0.000 1.123 213 K CA 0.875 57.135 56.287 -0.045 0.000 0.800 213 K CB -2.763 29.727 32.500 -0.016 0.000 1.238 213 K HN 0.610 nan 8.250 nan 0.000 0.492 214 G N -1.383 107.323 108.800 -0.157 0.000 2.753 214 G HA2 0.773 4.733 3.960 0.001 0.000 0.285 214 G HA3 0.773 4.733 3.960 0.001 0.000 0.285 214 G C -0.415 174.262 174.900 -0.372 0.000 1.344 214 G CA -0.151 44.792 45.100 -0.262 0.000 1.050 214 G HN 0.621 nan 8.290 nan 0.000 0.532 215 H N -1.409 117.747 119.070 0.143 0.000 2.946 215 H HA 0.560 5.117 4.556 0.001 0.000 0.365 215 H C -0.441 174.924 175.328 0.062 0.000 1.197 215 H CA -0.302 55.822 56.048 0.127 0.000 1.131 215 H CB 2.109 31.901 29.762 0.050 0.000 1.849 215 H HN 0.677 nan 8.280 nan 0.000 0.555 216 I N -1.266 119.430 120.570 0.210 0.000 3.042 216 I HA 0.628 4.798 4.170 0.001 0.000 0.310 216 I C -1.070 175.130 176.117 0.138 0.000 1.117 216 I CA -1.086 60.275 61.300 0.100 0.000 1.003 216 I CB 2.649 40.664 38.000 0.026 0.000 1.228 216 I HN 0.325 nan 8.210 nan 0.000 0.443 217 I N 2.205 122.812 120.570 0.063 0.000 2.466 217 I HA 0.242 4.413 4.170 0.001 0.000 0.289 217 I C -0.141 175.994 176.117 0.030 0.000 1.026 217 I CA -0.590 60.745 61.300 0.058 0.000 1.078 217 I CB 2.118 40.085 38.000 -0.055 0.000 1.249 217 I HN 0.666 nan 8.210 nan 0.000 0.429 218 S N 4.382 120.102 115.700 0.034 0.000 2.405 218 S HA 0.108 4.578 4.470 0.001 0.000 0.291 218 S C -0.487 174.126 174.600 0.023 0.000 1.137 218 S CA -0.330 57.893 58.200 0.037 0.000 1.061 218 S CB -0.158 63.066 63.200 0.039 0.000 1.001 218 S HN 0.499 nan 8.310 nan 0.000 0.507 219 D N 3.917 124.329 120.400 0.019 0.000 2.373 219 D HA 0.595 5.236 4.640 0.001 0.000 0.227 219 D C 0.552 176.866 176.300 0.024 0.000 1.091 219 D CA 1.108 55.114 54.000 0.010 0.000 0.840 219 D CB 0.765 41.561 40.800 -0.007 0.000 1.060 219 D HN 0.901 nan 8.370 nan 0.000 0.502 220 G N 2.067 110.889 108.800 0.036 0.000 2.814 220 G HA2 0.307 4.268 3.960 0.001 0.000 0.677 220 G HA3 0.307 4.268 3.960 0.001 0.000 0.677 220 G C 0.779 175.722 174.900 0.072 0.000 1.429 220 G CA -0.028 45.100 45.100 0.047 0.000 0.868 220 G HN 1.505 nan 8.290 nan 0.000 0.553 221 G N -2.326 106.516 108.800 0.070 0.000 2.232 221 G HA2 -0.037 3.923 3.960 0.001 0.000 0.226 221 G HA3 -0.037 3.923 3.960 0.001 0.000 0.226 221 G C 0.847 175.890 174.900 0.238 0.000 0.996 221 G CA 0.786 45.934 45.100 0.080 0.000 0.626 221 G HN 1.983 nan 8.290 nan 0.000 0.509 222 C N 2.218 121.646 119.300 0.213 0.000 2.369 222 C HA 0.681 5.141 4.460 0.001 0.000 0.358 222 C C 1.731 176.761 174.990 0.067 0.000 1.274 222 C CA 0.487 59.594 59.018 0.149 0.000 1.935 222 C CB 1.131 28.894 27.740 0.037 0.000 2.431 222 C HN 0.760 nan 8.230 nan 0.000 0.545 223 S N -0.273 115.459 115.700 0.054 0.000 2.589 223 S HA 0.205 4.676 4.470 0.001 0.000 0.235 223 S C 0.234 174.833 174.600 -0.002 0.000 1.051 223 S CA -0.128 58.084 58.200 0.019 0.000 0.978 223 S CB -0.220 62.997 63.200 0.027 0.000 0.929 223 S HN 0.912 nan 8.310 nan 0.000 0.523 224 C N -0.701 118.595 119.300 -0.007 0.000 3.171 224 C HA 0.695 5.155 4.460 0.001 0.000 0.308 224 C C -2.416 172.550 174.990 -0.040 0.000 1.334 224 C CA -1.793 57.212 59.018 -0.022 0.000 1.473 224 C CB 0.909 28.639 27.740 -0.017 0.000 1.866 224 C HN 0.006 nan 8.230 nan 0.000 0.465 225 P HA -0.010 nan 4.420 nan 0.000 0.216 225 P C 1.743 179.010 177.300 -0.055 0.000 1.150 225 P CA 2.695 65.775 63.100 -0.034 0.000 0.843 225 P CB -0.075 31.617 31.700 -0.014 0.000 0.787 226 G N -0.222 108.542 108.800 -0.059 0.000 2.442 226 G HA2 -0.269 3.691 3.960 0.001 0.000 0.219 226 G HA3 -0.269 3.691 3.960 0.001 0.000 0.219 226 G C 1.280 176.089 174.900 -0.151 0.000 1.141 226 G CA 1.004 46.058 45.100 -0.076 0.000 0.763 226 G HN 0.202 nan 8.290 nan 0.000 0.554 227 D N 0.234 120.514 120.400 -0.200 0.000 2.117 227 D HA -0.085 4.555 4.640 0.001 0.000 0.198 227 D C 2.814 178.753 176.300 -0.602 0.000 0.982 227 D CA 0.886 54.603 54.000 -0.471 0.000 0.828 227 D CB -0.351 40.301 40.800 -0.247 0.000 0.967 227 D HN 0.227 nan 8.370 nan 0.000 0.464 228 V N 1.707 121.429 119.914 -0.320 0.000 2.343 228 V HA -0.237 3.883 4.120 0.001 0.000 0.247 228 V C 2.590 178.540 176.094 -0.240 0.000 1.051 228 V CA 1.812 63.925 62.300 -0.311 0.000 1.036 228 V CB -0.852 30.876 31.823 -0.159 0.000 0.654 228 V HN 0.161 nan 8.190 nan 0.000 0.451 229 A N -0.095 122.677 122.820 -0.080 0.000 1.877 229 A HA -0.227 4.094 4.320 0.001 0.000 0.216 229 A C 2.305 179.903 177.584 0.023 0.000 1.186 229 A CA 1.965 54.041 52.037 0.065 0.000 0.620 229 A CB -0.474 18.549 19.000 0.039 0.000 0.822 229 A HN 0.527 nan 8.150 nan 0.000 0.443 230 K N -0.224 120.114 120.400 -0.104 0.000 2.074 230 K HA -0.148 4.173 4.320 0.001 0.000 0.209 230 K C 2.303 178.897 176.600 -0.011 0.000 1.048 230 K CA 1.238 57.522 56.287 -0.005 0.000 0.926 230 K CB -0.379 31.970 32.500 -0.252 0.000 0.713 230 K HN 0.463 nan 8.250 nan 0.000 0.444 231 A N 1.044 123.654 122.820 -0.350 0.000 1.865 231 A HA -0.164 4.157 4.320 0.001 0.000 0.217 231 A C 2.030 179.630 177.584 0.027 0.000 1.191 231 A CA 1.341 53.270 52.037 -0.181 0.000 0.623 231 A CB -0.899 17.894 19.000 -0.345 0.000 0.826 231 A HN 0.238 nan 8.150 nan 0.000 0.444 232 F N 0.081 120.050 119.950 0.032 0.000 2.069 232 F HA -0.150 4.377 4.527 0.001 0.000 0.298 232 F C 2.751 178.597 175.800 0.078 0.000 1.113 232 F CA 0.849 58.883 58.000 0.056 0.000 1.214 232 F CB -0.580 38.433 39.000 0.022 0.000 0.978 232 F HN 0.354 nan 8.300 nan 0.000 0.474 233 G N -0.557 108.400 108.800 0.263 0.000 2.462 233 G HA2 -0.228 3.732 3.960 0.001 0.000 0.220 233 G HA3 -0.228 3.732 3.960 0.001 0.000 0.220 233 G C 1.680 176.686 174.900 0.177 0.000 1.121 233 G CA 0.710 45.879 45.100 0.114 0.000 0.758 233 G HN 0.456 nan 8.290 nan 0.000 0.559 234 A N -0.582 122.462 122.820 0.372 0.000 2.168 234 A HA 0.435 4.756 4.320 0.001 0.000 0.215 234 A C 2.051 179.805 177.584 0.283 0.000 1.152 234 A CA 1.625 53.927 52.037 0.441 0.000 0.716 234 A CB -0.293 18.954 19.000 0.411 0.000 0.794 234 A HN 1.551 nan 8.150 nan 0.000 0.465 235 G N -2.681 106.276 108.800 0.262 0.000 2.260 235 G HA2 0.210 4.170 3.960 0.001 0.000 0.179 235 G HA3 0.210 4.170 3.960 0.001 0.000 0.179 235 G C 0.410 175.490 174.900 0.300 0.000 1.002 235 G CA 0.019 45.286 45.100 0.278 0.000 0.677 235 G HN 1.453 nan 8.290 nan 0.000 0.486 236 A N 0.670 123.641 122.820 0.251 0.000 2.511 236 A HA 0.490 4.811 4.320 0.001 0.000 0.242 236 A C 1.186 178.971 177.584 0.335 0.000 1.069 236 A CA 1.079 53.248 52.037 0.221 0.000 0.763 236 A CB 0.249 19.309 19.000 0.100 0.000 1.001 236 A HN 0.249 nan 8.150 nan 0.000 0.498 237 D N 0.832 121.385 120.400 0.254 0.000 2.201 237 D HA 0.098 4.738 4.640 0.001 0.000 0.209 237 D C -0.298 176.007 176.300 0.008 0.000 0.961 237 D CA 1.385 55.438 54.000 0.088 0.000 0.861 237 D CB 0.101 40.739 40.800 -0.270 0.000 0.997 237 D HN 0.532 nan 8.370 nan 0.000 0.486 238 F N 0.076 120.114 119.950 0.148 0.000 2.577 238 F HA 0.398 4.925 4.527 0.001 0.000 0.318 238 F C -0.140 175.636 175.800 -0.040 0.000 1.065 238 F CA -1.047 57.026 58.000 0.122 0.000 0.929 238 F CB 2.252 41.184 39.000 -0.114 0.000 1.237 238 F HN -0.431 nan 8.300 nan 0.000 0.468 239 V N 3.537 123.481 119.914 0.049 0.000 2.444 239 V HA 0.384 4.505 4.120 0.001 0.000 0.294 239 V C -0.455 175.621 176.094 -0.030 0.000 1.022 239 V CA -0.719 61.473 62.300 -0.180 0.000 0.850 239 V CB 1.772 33.246 31.823 -0.581 0.000 0.992 239 V HN 0.771 nan 8.190 nan 0.000 0.426 240 M N 6.304 125.891 119.600 -0.022 0.000 2.129 240 M HA 0.564 5.045 4.480 0.001 0.000 0.348 240 M C -1.457 174.842 176.300 -0.001 0.000 1.116 240 M CA -0.448 54.849 55.300 -0.006 0.000 1.022 240 M CB 0.838 33.425 32.600 -0.022 0.000 1.599 240 M HN 0.517 nan 8.290 nan 0.000 0.449 241 L N 4.910 126.137 121.223 0.007 0.000 2.295 241 L HA 0.549 4.890 4.340 0.001 0.000 0.285 241 L C 0.718 177.598 176.870 0.016 0.000 1.035 241 L CA -0.404 54.438 54.840 0.003 0.000 0.806 241 L CB 1.434 43.486 42.059 -0.012 0.000 1.214 241 L HN 0.964 nan 8.230 nan 0.000 0.426 242 G N 1.341 110.158 108.800 0.029 0.000 2.534 242 G HA2 0.121 4.081 3.960 0.001 0.000 0.220 242 G HA3 0.121 4.081 3.960 0.001 0.000 0.220 242 G C 1.181 176.082 174.900 0.002 0.000 1.699 242 G CA 0.647 45.790 45.100 0.073 0.000 0.769 242 G HN 0.720 nan 8.290 nan 0.000 0.632 243 G N 0.961 109.732 108.800 -0.048 0.000 2.440 243 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 243 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 243 G C 1.852 176.613 174.900 -0.232 0.000 1.154 243 G CA 1.075 45.978 45.100 -0.329 0.000 0.767 243 G HN 0.339 nan 8.290 nan 0.000 0.552 244 M N -0.202 119.339 119.600 -0.099 0.000 2.426 244 M HA 0.052 4.533 4.480 0.001 0.000 0.261 244 M C 1.990 178.285 176.300 -0.009 0.000 1.068 244 M CA 0.950 56.219 55.300 -0.052 0.000 1.066 244 M CB -0.116 32.466 32.600 -0.031 0.000 1.399 244 M HN 0.198 nan 8.290 nan 0.000 0.449 245 L N -1.501 119.695 121.223 -0.045 0.000 2.609 245 L HA 0.275 4.616 4.340 0.001 0.000 0.230 245 L C 1.276 178.185 176.870 0.065 0.000 1.087 245 L CA -0.627 54.180 54.840 -0.056 0.000 0.874 245 L CB -0.150 41.851 42.059 -0.096 0.000 1.114 245 L HN 0.090 nan 8.230 nan 0.000 0.488 246 A N -0.032 122.746 122.820 -0.071 0.000 2.387 246 A HA 0.392 4.713 4.320 0.001 0.000 0.251 246 A C 1.475 179.065 177.584 0.011 0.000 1.113 246 A CA 0.616 52.578 52.037 -0.125 0.000 0.794 246 A CB -0.421 18.090 19.000 -0.815 0.000 1.069 246 A HN 0.511 nan 8.150 nan 0.000 0.506 247 G N -0.867 107.953 108.800 0.033 0.000 2.168 247 G HA2 -0.226 3.735 3.960 0.001 0.000 0.257 247 G HA3 -0.226 3.735 3.960 0.001 0.000 0.257 247 G C 0.110 174.965 174.900 -0.074 0.000 0.997 247 G CA 1.231 46.340 45.100 0.014 0.000 0.708 247 G HN 1.166 nan 8.290 nan 0.000 0.520 248 H N -0.946 118.127 119.070 0.005 0.000 2.585 248 H HA 0.689 5.245 4.556 0.001 0.000 0.338 248 H C 1.728 177.161 175.328 0.176 0.000 1.295 248 H CA 0.120 56.134 56.048 -0.057 0.000 1.356 248 H CB 0.943 30.659 29.762 -0.077 0.000 1.736 248 H HN 0.050 nan 8.280 nan 0.000 0.629 249 S N 0.195 116.096 115.700 0.334 0.000 2.344 249 S HA -0.162 4.309 4.470 0.001 0.000 0.217 249 S C 1.538 176.282 174.600 0.240 0.000 1.033 249 S CA 1.629 60.052 58.200 0.373 0.000 1.017 249 S CB -0.249 63.130 63.200 0.298 0.000 0.941 249 S HN 0.611 nan 8.310 nan 0.000 0.430 250 E N 1.600 121.906 120.200 0.176 0.000 2.396 250 E HA 0.027 4.378 4.350 0.001 0.000 0.200 250 E C 0.967 177.642 176.600 0.126 0.000 1.023 250 E CA 0.156 56.632 56.400 0.127 0.000 0.857 250 E CB -0.133 29.613 29.700 0.077 0.000 0.775 250 E HN 0.232 nan 8.360 nan 0.000 0.525 251 S N -0.760 115.037 115.700 0.162 0.000 2.634 251 S HA 0.461 4.932 4.470 0.001 0.000 0.261 251 S C 0.789 175.475 174.600 0.144 0.000 1.271 251 S CA -0.318 57.972 58.200 0.150 0.000 0.985 251 S CB 0.681 64.002 63.200 0.201 0.000 0.968 251 S HN 0.222 nan 8.310 nan 0.000 0.568 252 G N -0.069 108.802 108.800 0.118 0.000 2.666 252 G HA2 0.561 4.521 3.960 0.001 0.000 0.207 252 G HA3 0.561 4.521 3.960 0.001 0.000 0.207 252 G C 0.539 175.525 174.900 0.143 0.000 1.481 252 G CA -0.082 45.074 45.100 0.092 0.000 1.071 252 G HN 1.659 nan 8.290 nan 0.000 0.572 253 G N -2.974 105.926 108.800 0.166 0.000 2.856 253 G HA2 0.417 4.378 3.960 0.001 0.000 0.674 253 G HA3 0.417 4.378 3.960 0.001 0.000 0.674 253 G C -0.095 174.893 174.900 0.146 0.000 1.519 253 G CA 0.587 45.819 45.100 0.221 0.000 0.940 253 G HN 1.552 nan 8.290 nan 0.000 0.564 254 E N -0.590 119.680 120.200 0.118 0.000 2.167 254 E HA 0.817 5.168 4.350 0.001 0.000 0.284 254 E C 1.455 178.090 176.600 0.058 0.000 1.016 254 E CA 0.279 56.719 56.400 0.066 0.000 0.817 254 E CB 0.996 30.717 29.700 0.035 0.000 1.080 254 E HN 2.449 nan 8.360 nan 0.000 0.397 255 L N 1.735 122.969 121.223 0.018 0.000 3.566 255 L HA 0.477 4.817 4.340 0.001 0.000 0.256 255 L C 1.696 178.555 176.870 -0.017 0.000 1.404 255 L CA 1.075 55.894 54.840 -0.034 0.000 1.080 255 L CB -1.813 40.164 42.059 -0.137 0.000 1.522 255 L HN 1.186 nan 8.230 nan 0.000 0.430 256 I N 0.158 120.747 120.570 0.032 0.000 2.734 256 I HA 0.542 4.713 4.170 0.001 0.000 0.301 256 I C 0.959 177.122 176.117 0.077 0.000 1.127 256 I CA 0.308 61.632 61.300 0.040 0.000 2.292 256 I CB -2.083 35.941 38.000 0.041 0.000 1.590 256 I HN 0.954 nan 8.210 nan 0.000 1.053 257 E N 3.106 123.335 120.200 0.048 0.000 2.366 257 E HA 0.440 4.790 4.350 0.001 0.000 0.266 257 E C 0.299 176.961 176.600 0.104 0.000 1.015 257 E CA -0.203 56.243 56.400 0.076 0.000 0.906 257 E CB 0.344 30.043 29.700 -0.002 0.000 0.979 257 E HN 0.972 nan 8.360 nan 0.000 0.443 258 R N 2.075 122.695 120.500 0.200 0.000 2.598 258 R HA 0.226 4.567 4.340 0.001 0.000 0.279 258 R C -0.518 175.862 176.300 0.134 0.000 0.984 258 R CA -0.300 55.902 56.100 0.170 0.000 0.999 258 R CB 0.835 31.271 30.300 0.226 0.000 1.114 258 R HN 0.756 nan 8.270 nan 0.000 0.493 259 D N 3.459 123.911 120.400 0.087 0.000 6.610 259 D HA -0.232 4.408 4.640 0.001 0.000 0.176 259 D C 0.923 177.259 176.300 0.060 0.000 1.245 259 D CA 1.352 55.390 54.000 0.062 0.000 0.811 259 D CB -0.998 39.836 40.800 0.057 0.000 1.423 259 D HN 0.923 nan 8.370 nan 0.000 0.787 260 G N 1.091 109.918 108.800 0.045 0.000 2.934 260 G HA2 -0.456 3.504 3.960 0.001 0.000 0.231 260 G HA3 -0.456 3.504 3.960 0.001 0.000 0.231 260 G C 0.889 175.805 174.900 0.027 0.000 1.235 260 G CA 1.092 46.211 45.100 0.031 0.000 0.812 260 G HN 1.038 nan 8.290 nan 0.000 0.521 261 K N 1.208 121.631 120.400 0.039 0.000 2.408 261 K HA 0.671 4.991 4.320 0.001 0.000 0.231 261 K C 0.733 177.309 176.600 -0.040 0.000 1.261 261 K CA 1.678 57.955 56.287 -0.017 0.000 1.193 261 K CB -1.239 31.285 32.500 0.041 0.000 1.431 261 K HN 1.837 nan 8.250 nan 0.000 0.243 262 K N 0.969 121.353 120.400 -0.025 0.000 2.527 262 K HA 0.365 4.686 4.320 0.001 0.000 0.278 262 K C -0.595 175.964 176.600 -0.068 0.000 0.981 262 K CA 0.628 56.932 56.287 0.027 0.000 1.009 262 K CB -0.319 32.194 32.500 0.022 0.000 0.895 262 K HN 0.660 nan 8.250 nan 0.000 0.493 263 Y N 0.601 120.932 120.300 0.050 0.000 2.346 263 Y HA 0.368 4.919 4.550 0.001 0.000 0.332 263 Y C 0.351 176.294 175.900 0.071 0.000 0.985 263 Y CA -0.755 57.383 58.100 0.064 0.000 1.112 263 Y CB 2.588 41.077 38.460 0.049 0.000 1.170 263 Y HN 0.733 nan 8.280 nan 0.000 0.447 264 K N 1.826 122.366 120.400 0.234 0.000 2.087 264 K HA 0.845 5.166 4.320 0.001 0.000 0.255 264 K C -0.567 176.168 176.600 0.225 0.000 0.988 264 K CA -0.590 55.816 56.287 0.199 0.000 0.915 264 K CB 0.780 33.413 32.500 0.220 0.000 1.043 264 K HN 0.668 nan 8.250 nan 0.000 0.457 265 L N 3.157 124.505 121.223 0.208 0.000 2.367 265 L HA 0.491 4.832 4.340 0.001 0.000 0.275 265 L C -0.624 176.459 176.870 0.356 0.000 1.129 265 L CA 0.020 55.004 54.840 0.240 0.000 0.839 265 L CB -0.286 41.882 42.059 0.181 0.000 1.133 265 L HN 0.768 nan 8.230 nan 0.000 0.453 266 F N 5.688 125.743 119.950 0.175 0.000 2.949 266 F HA 0.605 5.132 4.527 0.001 0.000 0.376 266 F C -0.322 175.563 175.800 0.141 0.000 1.205 266 F CA -1.670 56.397 58.000 0.111 0.000 1.155 266 F CB 0.943 39.980 39.000 0.062 0.000 1.495 266 F HN 0.623 nan 8.300 nan 0.000 0.551 267 Y N 2.774 122.806 120.300 -0.447 0.000 2.334 267 Y HA 0.844 5.394 4.550 0.001 0.000 0.328 267 Y C 0.759 176.276 175.900 -0.638 0.000 1.130 267 Y CA -1.113 56.724 58.100 -0.438 0.000 1.163 267 Y CB 0.562 38.875 38.460 -0.245 0.000 1.207 267 Y HN 0.610 nan 8.280 nan 0.000 0.471 268 G N 1.839 110.399 108.800 -0.399 0.000 2.527 268 G HA2 0.075 4.035 3.960 0.001 0.000 0.279 268 G HA3 0.075 4.035 3.960 0.001 0.000 0.279 268 G C 0.331 175.043 174.900 -0.314 0.000 1.374 268 G CA -0.700 44.169 45.100 -0.386 0.000 1.053 268 G HN 0.877 nan 8.290 nan 0.000 0.539 269 M N -0.866 118.606 119.600 -0.214 0.000 2.501 269 M HA 0.106 4.586 4.480 0.001 0.000 0.261 269 M C 1.532 177.786 176.300 -0.077 0.000 1.129 269 M CA 0.627 55.827 55.300 -0.167 0.000 1.126 269 M CB 0.599 33.123 32.600 -0.126 0.000 1.359 269 M HN 0.302 nan 8.290 nan 0.000 0.471 270 S N -0.356 115.308 115.700 -0.061 0.000 2.754 270 S HA 0.160 4.631 4.470 0.001 0.000 0.247 270 S C 0.611 175.197 174.600 -0.023 0.000 1.031 270 S CA -0.496 57.685 58.200 -0.031 0.000 1.014 270 S CB 0.111 63.288 63.200 -0.037 0.000 0.918 270 S HN 0.481 nan 8.310 nan 0.000 0.519 271 S N 1.860 117.550 115.700 -0.016 0.000 2.680 271 S HA 0.336 4.806 4.470 0.001 0.000 0.249 271 S C 1.473 176.065 174.600 -0.013 0.000 1.358 271 S CA 0.358 58.553 58.200 -0.009 0.000 0.963 271 S CB 0.023 63.238 63.200 0.024 0.000 0.984 271 S HN 0.472 nan 8.310 nan 0.000 0.584 272 E N -0.249 119.934 120.200 -0.029 0.000 2.170 272 E HA 0.033 4.383 4.350 0.001 0.000 0.191 272 E C 1.900 178.452 176.600 -0.079 0.000 0.981 272 E CA 1.200 57.572 56.400 -0.046 0.000 0.830 272 E CB -0.628 29.044 29.700 -0.047 0.000 0.775 272 E HN 0.780 nan 8.360 nan 0.000 0.470 273 M N -0.154 119.372 119.600 -0.124 0.000 2.288 273 M HA 0.247 4.727 4.480 0.001 0.000 0.266 273 M C 2.467 178.586 176.300 -0.302 0.000 1.072 273 M CA 1.516 56.647 55.300 -0.282 0.000 1.132 273 M CB 0.200 32.504 32.600 -0.495 0.000 1.386 273 M HN 0.329 nan 8.290 nan 0.000 0.432 274 A N 0.665 123.443 122.820 -0.069 0.000 1.897 274 A HA -0.104 4.217 4.320 0.001 0.000 0.215 274 A C 2.092 179.694 177.584 0.030 0.000 1.181 274 A CA 1.658 53.748 52.037 0.088 0.000 0.620 274 A CB -0.612 18.494 19.000 0.177 0.000 0.821 274 A HN 0.608 nan 8.150 nan 0.000 0.443 275 M N -0.167 119.433 119.600 0.001 0.000 2.067 275 M HA -0.171 4.310 4.480 0.001 0.000 0.260 275 M C 2.680 178.971 176.300 -0.016 0.000 1.069 275 M CA 2.267 57.566 55.300 -0.001 0.000 1.117 275 M CB -0.439 32.153 32.600 -0.014 0.000 1.334 275 M HN 0.475 nan 8.290 nan 0.000 0.407 276 K N 0.913 121.285 120.400 -0.047 0.000 2.211 276 K HA -0.083 4.238 4.320 0.001 0.000 0.203 276 K C 2.048 178.616 176.600 -0.053 0.000 1.050 276 K CA 2.009 58.264 56.287 -0.054 0.000 0.945 276 K CB -1.317 31.138 32.500 -0.076 0.000 0.732 276 K HN 0.561 nan 8.250 nan 0.000 0.451 277 K N -0.947 119.413 120.400 -0.066 0.000 2.099 277 K HA 0.310 4.631 4.320 0.001 0.000 0.203 277 K C 1.975 178.594 176.600 0.033 0.000 1.047 277 K CA 0.956 57.216 56.287 -0.046 0.000 0.963 277 K CB -1.242 31.188 32.500 -0.118 0.000 0.759 277 K HN 0.879 nan 8.250 nan 0.000 0.451 291 K N 0.308 120.691 120.400 -0.028 0.000 2.144 291 K HA 0.855 5.175 4.320 0.001 0.000 0.270 291 K C 0.300 176.894 176.600 -0.010 0.000 1.005 291 K CA -0.264 56.018 56.287 -0.008 0.000 0.932 291 K CB 0.974 33.484 32.500 0.017 0.000 1.021 291 K HN 0.800 nan 8.250 nan 0.000 0.462 292 T N 0.984 115.544 114.554 0.011 0.000 2.756 292 T HA 0.620 4.970 4.350 0.001 0.000 0.290 292 T C -0.002 174.740 174.700 0.071 0.000 0.985 292 T CA 0.119 62.240 62.100 0.036 0.000 0.955 292 T CB 0.541 69.412 68.868 0.005 0.000 0.930 292 T HN 0.938 nan 8.240 nan 0.000 0.451 293 V N 2.074 122.075 119.914 0.146 0.000 3.158 293 V HA 0.751 4.871 4.120 0.001 0.000 0.311 293 V C -0.494 175.736 176.094 0.227 0.000 1.181 293 V CA -1.410 60.996 62.300 0.176 0.000 1.054 293 V CB 1.746 33.698 31.823 0.216 0.000 1.085 293 V HN 0.758 nan 8.190 nan 0.000 0.446 294 E N 1.563 121.890 120.200 0.212 0.000 2.173 294 E HA 0.592 4.942 4.350 0.001 0.000 0.249 294 E C -0.416 176.402 176.600 0.362 0.000 0.923 294 E CA -0.265 56.316 56.400 0.302 0.000 0.754 294 E CB 1.448 31.297 29.700 0.249 0.000 1.177 294 E HN 1.037 nan 8.360 nan 0.000 0.430 295 V N 4.235 124.282 119.914 0.223 0.000 2.508 295 V HA 0.206 4.326 4.120 0.001 0.000 0.281 295 V C -1.920 174.192 176.094 0.030 0.000 1.041 295 V CA -1.734 60.606 62.300 0.066 0.000 1.016 295 V CB -0.134 31.641 31.823 -0.081 0.000 0.984 295 V HN 0.360 nan 8.190 nan 0.000 0.478 296 P HA 0.053 nan 4.420 nan 0.000 0.267 296 P C -0.471 176.769 177.300 -0.099 0.000 1.205 296 P CA 0.015 62.984 63.100 -0.218 0.000 0.765 296 P CB 0.511 32.027 31.700 -0.307 0.000 0.828 297 F N 4.472 124.318 119.950 -0.173 0.000 2.569 297 F HA -0.068 4.460 4.527 0.001 0.000 0.395 297 F C 1.212 176.902 175.800 -0.185 0.000 1.028 297 F CA 0.540 58.456 58.000 -0.140 0.000 1.158 297 F CB 0.239 39.190 39.000 -0.081 0.000 1.023 297 F HN 0.273 nan 8.300 nan 0.000 0.547 298 K N 4.720 124.590 120.400 -0.883 0.000 2.358 298 K HA 0.359 4.680 4.320 0.001 0.000 0.197 298 K C 1.243 177.312 176.600 -0.885 0.000 1.025 298 K CA 0.304 56.090 56.287 -0.836 0.000 1.104 298 K CB 0.073 31.988 32.500 -0.975 0.000 0.855 298 K HN 0.965 nan 8.250 nan 0.000 0.531 299 G N 2.152 110.028 108.800 -1.541 0.000 2.509 299 G HA2 -0.247 3.714 3.960 0.001 0.000 0.256 299 G HA3 -0.247 3.714 3.960 0.001 0.000 0.256 299 G C -1.069 173.690 174.900 -0.234 0.000 1.152 299 G CA -0.223 44.393 45.100 -0.806 0.000 0.951 299 G HN 0.263 nan 8.290 nan 0.000 0.559 300 D N 0.999 121.417 120.400 0.029 0.000 2.264 300 D HA 0.455 5.096 4.640 0.001 0.000 0.250 300 D C 1.780 178.095 176.300 0.025 0.000 1.113 300 D CA 0.130 54.130 54.000 0.000 0.000 0.871 300 D CB 1.562 42.251 40.800 -0.186 0.000 1.167 300 D HN 0.362 nan 8.370 nan 0.000 0.447 301 V N 2.439 122.332 119.914 -0.035 0.000 2.469 301 V HA -0.296 3.825 4.120 0.001 0.000 0.251 301 V C 2.304 178.231 176.094 -0.277 0.000 1.064 301 V CA 1.896 63.986 62.300 -0.351 0.000 1.066 301 V CB -0.580 31.008 31.823 -0.391 0.000 0.667 301 V HN 0.613 nan 8.190 nan 0.000 0.461 302 E N 0.983 121.020 120.200 -0.272 0.000 2.132 302 E HA -0.324 4.027 4.350 0.001 0.000 0.218 302 E C 2.052 178.464 176.600 -0.312 0.000 1.058 302 E CA 2.664 58.899 56.400 -0.275 0.000 0.882 302 E CB -0.463 29.026 29.700 -0.353 0.000 0.774 302 E HN 0.776 nan 8.360 nan 0.000 0.467 303 H N -0.804 118.254 119.070 -0.020 0.000 2.307 303 H HA 0.010 4.567 4.556 0.001 0.000 0.303 303 H C 2.359 177.642 175.328 -0.076 0.000 1.073 303 H CA 1.778 57.808 56.048 -0.030 0.000 1.338 303 H CB -1.047 28.712 29.762 -0.004 0.000 1.389 303 H HN 0.246 nan 8.280 nan 0.000 0.503 304 T N 2.454 117.035 114.554 0.044 0.000 2.685 304 T HA -0.121 4.230 4.350 0.001 0.000 0.268 304 T C 2.146 176.773 174.700 -0.122 0.000 1.034 304 T CA 1.235 63.335 62.100 0.000 0.000 1.149 304 T CB -0.182 68.725 68.868 0.065 0.000 0.860 304 T HN 0.122 nan 8.240 nan 0.000 0.449 305 I N 1.142 121.553 120.570 -0.264 0.000 2.179 305 I HA -0.078 4.093 4.170 0.001 0.000 0.242 305 I C 2.487 178.393 176.117 -0.352 0.000 1.088 305 I CA 1.361 62.429 61.300 -0.387 0.000 1.357 305 I CB -1.084 36.477 38.000 -0.732 0.000 1.051 305 I HN 0.245 nan 8.210 nan 0.000 0.409 306 R N 0.389 120.685 120.500 -0.339 0.000 2.120 306 R HA -0.212 4.129 4.340 0.001 0.000 0.234 306 R C 1.865 178.138 176.300 -0.046 0.000 1.123 306 R CA 1.697 57.714 56.100 -0.139 0.000 0.975 306 R CB -0.358 29.940 30.300 -0.003 0.000 0.866 306 R HN 0.392 nan 8.270 nan 0.000 0.446 307 D N 0.332 120.708 120.400 -0.041 0.000 2.149 307 D HA -0.058 4.582 4.640 0.001 0.000 0.201 307 D C 1.755 178.048 176.300 -0.013 0.000 0.972 307 D CA 0.845 54.840 54.000 -0.009 0.000 0.835 307 D CB 0.179 40.979 40.800 0.001 0.000 0.966 307 D HN 0.100 nan 8.370 nan 0.000 0.476 308 I N 0.031 120.581 120.570 -0.033 0.000 2.162 308 I HA -0.202 3.968 4.170 0.001 0.000 0.238 308 I C 2.261 178.386 176.117 0.013 0.000 1.076 308 I CA 0.643 61.936 61.300 -0.013 0.000 1.353 308 I CB -0.300 37.685 38.000 -0.025 0.000 1.063 308 I HN 0.070 nan 8.210 nan 0.000 0.408 309 L N 0.700 121.923 121.223 -0.000 0.000 2.081 309 L HA -0.190 4.150 4.340 0.001 0.000 0.212 309 L C 2.693 179.586 176.870 0.039 0.000 1.080 309 L CA 1.644 56.503 54.840 0.032 0.000 0.754 309 L CB -1.452 40.624 42.059 0.028 0.000 0.893 309 L HN 0.375 nan 8.230 nan 0.000 0.433 310 G N 0.008 108.825 108.800 0.029 0.000 2.459 310 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 310 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 310 G C 1.598 176.526 174.900 0.047 0.000 1.183 310 G CA 0.829 45.953 45.100 0.040 0.000 0.776 310 G HN 0.483 nan 8.290 nan 0.000 0.552 311 G N 1.037 109.860 108.800 0.039 0.000 2.418 311 G HA2 -0.172 3.788 3.960 0.001 0.000 0.217 311 G HA3 -0.172 3.788 3.960 0.001 0.000 0.217 311 G C 1.672 176.603 174.900 0.052 0.000 1.158 311 G CA 0.969 46.093 45.100 0.040 0.000 0.771 311 G HN 0.332 nan 8.290 nan 0.000 0.545 312 I N 0.617 121.224 120.570 0.061 0.000 2.286 312 I HA -0.092 4.079 4.170 0.001 0.000 0.248 312 I C 2.720 178.872 176.117 0.059 0.000 1.115 312 I CA 0.957 62.304 61.300 0.078 0.000 1.392 312 I CB -1.028 37.035 38.000 0.105 0.000 1.065 312 I HN 0.183 nan 8.210 nan 0.000 0.418 313 R N 0.539 121.071 120.500 0.053 0.000 2.091 313 R HA -0.126 4.215 4.340 0.001 0.000 0.238 313 R C 2.554 178.901 176.300 0.079 0.000 1.136 313 R CA 1.789 57.917 56.100 0.048 0.000 0.959 313 R CB -0.100 30.225 30.300 0.042 0.000 0.856 313 R HN 0.312 nan 8.270 nan 0.000 0.437 314 S N -0.239 115.532 115.700 0.118 0.000 2.356 314 S HA -0.119 4.351 4.470 0.001 0.000 0.223 314 S C 1.918 176.718 174.600 0.334 0.000 1.032 314 S CA 1.784 60.125 58.200 0.235 0.000 1.005 314 S CB -0.320 63.052 63.200 0.287 0.000 0.867 314 S HN 0.398 nan 8.310 nan 0.000 0.449 315 T N 1.741 116.393 114.554 0.164 0.000 2.653 315 T HA -0.196 4.154 4.350 0.001 0.000 0.268 315 T C 2.032 176.809 174.700 0.128 0.000 1.035 315 T CA 1.630 63.788 62.100 0.096 0.000 1.154 315 T CB -0.802 68.088 68.868 0.038 0.000 0.862 315 T HN 0.470 nan 8.240 nan 0.000 0.441 316 C N 1.318 120.671 119.300 0.089 0.000 2.432 316 C HA -0.065 4.396 4.460 0.001 0.000 0.277 316 C C 3.102 178.130 174.990 0.063 0.000 1.249 316 C CA 0.994 60.042 59.018 0.050 0.000 1.725 316 C CB -1.494 26.252 27.740 0.010 0.000 2.028 316 C HN 0.598 nan 8.230 nan 0.000 0.477 317 T N 0.236 114.835 114.554 0.076 0.000 2.652 317 T HA -0.210 4.140 4.350 0.001 0.000 0.267 317 T C 1.487 176.202 174.700 0.025 0.000 1.039 317 T CA 1.925 64.035 62.100 0.017 0.000 1.153 317 T CB -0.536 68.309 68.868 -0.040 0.000 0.863 317 T HN 0.567 nan 8.240 nan 0.000 0.428 318 Y N 0.560 120.854 120.300 -0.010 0.000 2.256 318 Y HA -0.080 4.471 4.550 0.001 0.000 0.288 318 Y C 2.459 178.350 175.900 -0.015 0.000 1.155 318 Y CA 0.600 58.695 58.100 -0.009 0.000 1.203 318 Y CB -0.390 38.068 38.460 -0.004 0.000 0.980 318 Y HN 0.047 nan 8.280 nan 0.000 0.530 319 V N -1.755 118.243 119.914 0.141 0.000 3.354 319 V HA 0.184 4.305 4.120 0.001 0.000 0.258 319 V C 1.596 177.704 176.094 0.023 0.000 1.159 319 V CA 1.123 63.458 62.300 0.057 0.000 1.125 319 V CB -0.175 31.660 31.823 0.020 0.000 0.774 319 V HN 0.577 nan 8.190 nan 0.000 0.464 320 G N 0.375 109.186 108.800 0.019 0.000 2.131 320 G HA2 -0.073 3.888 3.960 0.001 0.000 0.201 320 G HA3 -0.073 3.888 3.960 0.001 0.000 0.201 320 G C 0.108 175.001 174.900 -0.011 0.000 1.000 320 G CA -0.018 45.081 45.100 -0.002 0.000 0.680 320 G HN 0.977 nan 8.290 nan 0.000 0.514 321 A N 0.015 122.829 122.820 -0.010 0.000 2.252 321 A HA 0.883 5.204 4.320 0.001 0.000 0.309 321 A C 1.290 178.857 177.584 -0.028 0.000 1.285 321 A CA 0.827 52.850 52.037 -0.024 0.000 0.900 321 A CB 1.006 19.989 19.000 -0.029 0.000 1.157 321 A HN 1.670 nan 8.150 nan 0.000 0.536 322 A N 2.454 125.254 122.820 -0.033 0.000 2.016 322 A HA 0.459 4.779 4.320 0.001 0.000 0.217 322 A C 1.339 178.895 177.584 -0.047 0.000 1.162 322 A CA 1.818 53.834 52.037 -0.035 0.000 0.662 322 A CB -0.250 18.730 19.000 -0.034 0.000 0.812 322 A HN 1.414 nan 8.150 nan 0.000 0.450 323 K N -0.996 119.369 120.400 -0.060 0.000 2.468 323 K HA 0.624 4.944 4.320 0.001 0.000 0.252 323 K C 0.185 176.721 176.600 -0.107 0.000 0.932 323 K CA -0.090 56.147 56.287 -0.084 0.000 0.794 323 K CB 0.528 32.975 32.500 -0.089 0.000 1.241 323 K HN 0.365 nan 8.250 nan 0.000 0.428 324 L N 1.959 123.093 121.223 -0.148 0.000 2.171 324 L HA -0.248 4.092 4.340 0.001 0.000 0.216 324 L C 2.689 179.451 176.870 -0.181 0.000 1.084 324 L CA 3.611 58.323 54.840 -0.214 0.000 0.771 324 L CB -0.669 41.182 42.059 -0.348 0.000 0.890 324 L HN 0.976 nan 8.230 nan 0.000 0.437 325 K N -0.485 119.822 120.400 -0.156 0.000 2.147 325 K HA -0.172 4.149 4.320 0.001 0.000 0.205 325 K C 1.890 178.451 176.600 -0.066 0.000 1.049 325 K CA 1.874 58.094 56.287 -0.112 0.000 0.936 325 K CB -0.927 31.500 32.500 -0.122 0.000 0.722 325 K HN 0.743 nan 8.250 nan 0.000 0.446 326 E N -0.188 119.972 120.200 -0.066 0.000 2.435 326 E HA 0.025 4.376 4.350 0.001 0.000 0.195 326 E C 1.893 178.472 176.600 -0.036 0.000 1.029 326 E CA 0.318 56.693 56.400 -0.043 0.000 0.865 326 E CB -0.077 29.598 29.700 -0.041 0.000 0.833 326 E HN 0.323 nan 8.360 nan 0.000 0.510 327 L N 1.812 123.008 121.223 -0.045 0.000 1.978 327 L HA -0.295 4.046 4.340 0.001 0.000 0.218 327 L C 2.415 179.270 176.870 -0.025 0.000 1.075 327 L CA 2.603 57.424 54.840 -0.032 0.000 0.767 327 L CB -1.004 41.037 42.059 -0.030 0.000 0.890 327 L HN 0.158 nan 8.230 nan 0.000 0.434 328 S N -0.699 115.005 115.700 0.006 0.000 2.383 328 S HA -0.183 4.288 4.470 0.001 0.000 0.227 328 S C 2.339 176.932 174.600 -0.012 0.000 1.026 328 S CA 1.355 59.561 58.200 0.010 0.000 0.981 328 S CB -0.952 62.301 63.200 0.089 0.000 0.818 328 S HN 0.581 nan 8.310 nan 0.000 0.472 329 R N 1.627 122.126 120.500 -0.001 0.000 2.159 329 R HA 0.102 4.443 4.340 0.001 0.000 0.237 329 R C 2.270 178.557 176.300 -0.021 0.000 1.131 329 R CA 1.747 57.844 56.100 -0.003 0.000 0.982 329 R CB -1.228 29.069 30.300 -0.004 0.000 0.868 329 R HN 0.750 nan 8.270 nan 0.000 0.453 330 R N -0.111 120.366 120.500 -0.037 0.000 2.468 330 R HA 0.145 4.486 4.340 0.001 0.000 0.280 330 R C -0.261 175.990 176.300 -0.082 0.000 0.963 330 R CA 0.001 56.074 56.100 -0.045 0.000 1.083 330 R CB 0.685 30.965 30.300 -0.033 0.000 1.200 330 R HN 0.213 nan 8.270 nan 0.000 0.541 331 T N 1.038 115.515 114.554 -0.128 0.000 2.771 331 T HA 0.223 4.574 4.350 0.001 0.000 0.291 331 T C -0.084 174.451 174.700 -0.275 0.000 0.954 331 T CA 0.228 62.171 62.100 -0.262 0.000 1.045 331 T CB 1.617 70.232 68.868 -0.422 0.000 0.917 331 T HN -0.078 nan 8.240 nan 0.000 0.484 332 T N 4.365 118.760 114.554 -0.264 0.000 2.864 332 T HA 0.429 4.779 4.350 0.001 0.000 0.299 332 T C -0.655 173.973 174.700 -0.118 0.000 1.011 332 T CA -0.498 61.518 62.100 -0.141 0.000 0.975 332 T CB 0.119 68.959 68.868 -0.046 0.000 0.962 332 T HN 0.291 nan 8.240 nan 0.000 0.448 333 F N 3.090 123.061 119.950 0.036 0.000 2.420 333 F HA 0.472 5.000 4.527 0.001 0.000 0.352 333 F C 0.387 176.204 175.800 0.028 0.000 1.108 333 F CA -1.341 56.680 58.000 0.034 0.000 1.162 333 F CB 0.428 39.456 39.000 0.046 0.000 1.118 333 F HN 0.311 nan 8.300 nan 0.000 0.510 334 I N 3.993 124.709 120.570 0.244 0.000 2.385 334 I HA 0.293 4.464 4.170 0.001 0.000 0.294 334 I C 0.208 176.390 176.117 0.109 0.000 0.988 334 I CA -0.919 60.462 61.300 0.134 0.000 1.265 334 I CB 1.231 39.286 38.000 0.092 0.000 1.388 334 I HN 0.404 nan 8.210 nan 0.000 0.480 335 R N 4.340 124.881 120.500 0.069 0.000 2.202 335 R HA 0.497 4.838 4.340 0.001 0.000 0.334 335 R C -0.903 175.412 176.300 0.026 0.000 1.036 335 R CA -0.546 55.577 56.100 0.037 0.000 0.878 335 R CB 1.143 31.457 30.300 0.023 0.000 1.067 335 R HN 0.359 nan 8.270 nan 0.000 0.457 336 V N 3.170 123.095 119.914 0.018 0.000 2.567 336 V HA 0.164 4.285 4.120 0.001 0.000 0.289 336 V C 1.685 177.782 176.094 0.004 0.000 1.049 336 V CA 0.571 62.879 62.300 0.014 0.000 0.969 336 V CB 1.418 33.249 31.823 0.014 0.000 0.995 336 V HN 1.050 nan 8.190 nan 0.000 0.471 337 T N 3.012 117.568 114.554 0.004 0.000 2.643 337 T HA 0.267 4.617 4.350 0.001 0.000 0.264 337 T C 0.723 175.420 174.700 -0.004 0.000 1.045 337 T CA 2.682 64.782 62.100 -0.000 0.000 1.155 337 T CB -0.129 68.740 68.868 0.001 0.000 0.863 337 T HN 1.145 nan 8.240 nan 0.000 0.420 338 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 338 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 338 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 338 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 338 Q HN 0.000 nan 8.270 nan 0.000 0.481