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 3hmk_1_B DATA FIRST_RESID 3 DATA SEQUENCE AQYDISFADV EKAHLNIQDS VHLTPVLTSS ILNQIAGRNL FFKCELFQKT DATA SEQUENCE GSFKIRGALN AIRGLIPDTL EGKPKAVVTH SSGNHGQALT YAAKLEGIPA DATA SEQUENCE YIVVPQTAPN CKKLAIQAYG ASIVYSEPSD ESRENVAQRI IQETEGILVH DATA SEQUENCE PNQEPAVIAG QGTIALEVLN QVPLVDALVV PVGGGGMVAG IAITIKTLKP DATA SEQUENCE SVKVYAAEPS NADDCYQSKL KGELTPNLHP PETIADGVKS SIGLNTWPII DATA SEQUENCE RDLVDDVFTV TEDEIKYATQ LVWERMKLLI EPTAGVGLAA VLSQHFQTVS DATA SEQUENCE PEVKNICIVL SGGNVDLTSL SW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.242 177.584 -0.570 0.000 1.274 3 A CA 0.000 51.809 52.037 -0.380 0.000 0.836 3 A CB 0.000 18.892 19.000 -0.179 0.000 0.831 4 Q N 0.746 120.185 119.800 -0.601 0.000 2.325 4 Q HA 0.741 5.079 4.340 -0.003 0.000 0.262 4 Q C -1.544 174.106 176.000 -0.583 0.000 0.968 4 Q CA -0.154 55.374 55.803 -0.459 0.000 0.877 4 Q CB 0.574 29.186 28.738 -0.211 0.000 1.253 4 Q HN 0.491 nan 8.270 nan 0.000 0.448 5 Y N 1.591 121.884 120.300 -0.012 0.000 2.562 5 Y HA 0.301 4.849 4.550 -0.003 0.000 0.343 5 Y C 0.556 176.460 175.900 0.007 0.000 1.025 5 Y CA -1.291 56.804 58.100 -0.009 0.000 1.082 5 Y CB 1.524 39.975 38.460 -0.015 0.000 1.264 5 Y HN 0.647 nan 8.280 nan 0.000 0.478 6 D N 0.854 121.362 120.400 0.180 0.000 2.263 6 D HA -0.043 4.595 4.640 -0.003 0.000 0.208 6 D C 0.043 176.402 176.300 0.097 0.000 0.971 6 D CA 1.452 55.517 54.000 0.109 0.000 0.867 6 D CB 0.048 40.905 40.800 0.095 0.000 0.929 6 D HN 0.509 nan 8.370 nan 0.000 0.492 7 I N -3.333 117.308 120.570 0.118 0.000 3.042 7 I HA 0.574 4.742 4.170 -0.003 0.000 0.310 7 I C -0.385 175.801 176.117 0.115 0.000 1.117 7 I CA -0.995 60.359 61.300 0.091 0.000 1.003 7 I CB 2.387 40.427 38.000 0.065 0.000 1.228 7 I HN -0.228 nan 8.210 nan 0.000 0.443 8 S N 2.496 118.253 115.700 0.094 0.000 2.715 8 S HA 0.482 4.950 4.470 -0.003 0.000 0.307 8 S C 0.417 175.095 174.600 0.129 0.000 1.119 8 S CA -0.582 57.692 58.200 0.123 0.000 0.937 8 S CB 1.350 64.614 63.200 0.107 0.000 1.150 8 S HN 0.816 nan 8.310 nan 0.000 0.521 9 F N 1.678 121.640 119.950 0.019 0.000 2.161 9 F HA 0.015 4.540 4.527 -0.003 0.000 0.300 9 F C 2.418 178.224 175.800 0.009 0.000 1.089 9 F CA 1.795 59.798 58.000 0.005 0.000 1.282 9 F CB -1.025 37.973 39.000 -0.004 0.000 1.010 9 F HN 0.760 nan 8.300 nan 0.000 0.485 10 A N 0.153 122.909 122.820 -0.107 0.000 1.908 10 A HA -0.227 4.091 4.320 -0.003 0.000 0.218 10 A C 2.040 179.521 177.584 -0.171 0.000 1.181 10 A CA 2.036 53.961 52.037 -0.186 0.000 0.627 10 A CB -1.070 17.909 19.000 -0.036 0.000 0.818 10 A HN 0.469 nan 8.150 nan 0.000 0.445 11 D N -0.276 120.073 120.400 -0.085 0.000 2.149 11 D HA -0.106 4.532 4.640 -0.003 0.000 0.198 11 D C 2.053 178.307 176.300 -0.077 0.000 0.990 11 D CA 1.513 55.481 54.000 -0.052 0.000 0.839 11 D CB -0.315 40.483 40.800 -0.003 0.000 0.948 11 D HN 0.281 nan 8.370 nan 0.000 0.460 12 V N 1.163 121.001 119.914 -0.127 0.000 2.379 12 V HA -0.176 3.942 4.120 -0.003 0.000 0.245 12 V C 2.322 178.321 176.094 -0.158 0.000 1.044 12 V CA 1.391 63.624 62.300 -0.112 0.000 1.036 12 V CB -0.431 31.345 31.823 -0.079 0.000 0.664 12 V HN 0.148 nan 8.190 nan 0.000 0.453 13 E N 0.150 120.136 120.200 -0.357 0.000 2.077 13 E HA -0.239 4.109 4.350 -0.003 0.000 0.193 13 E C 2.306 178.847 176.600 -0.099 0.000 0.989 13 E CA 1.240 57.465 56.400 -0.291 0.000 0.800 13 E CB -0.125 29.303 29.700 -0.454 0.000 0.746 13 E HN 0.564 nan 8.360 nan 0.000 0.452 14 K N 0.353 120.694 120.400 -0.098 0.000 2.057 14 K HA -0.082 4.236 4.320 -0.003 0.000 0.206 14 K C 2.214 178.811 176.600 -0.006 0.000 1.050 14 K CA 0.918 57.182 56.287 -0.039 0.000 0.935 14 K CB -0.110 32.366 32.500 -0.041 0.000 0.715 14 K HN 0.033 nan 8.250 nan 0.000 0.439 15 A N 1.043 123.861 122.820 -0.005 0.000 1.908 15 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 15 A C 1.923 179.525 177.584 0.029 0.000 1.181 15 A CA 1.968 54.013 52.037 0.013 0.000 0.627 15 A CB -0.875 18.137 19.000 0.021 0.000 0.818 15 A HN 0.401 nan 8.150 nan 0.000 0.445 16 H N -0.759 118.288 119.070 -0.039 0.000 2.289 16 H HA -0.131 4.423 4.556 -0.003 0.000 0.296 16 H C 1.747 177.063 175.328 -0.019 0.000 1.091 16 H CA 2.175 58.208 56.048 -0.025 0.000 1.274 16 H CB -0.208 29.532 29.762 -0.037 0.000 1.364 16 H HN 0.317 nan 8.280 nan 0.000 0.490 17 L N 0.474 121.754 121.223 0.095 0.000 2.131 17 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 17 L C 2.215 179.074 176.870 -0.017 0.000 1.092 17 L CA 1.585 56.447 54.840 0.037 0.000 0.759 17 L CB -0.730 41.352 42.059 0.037 0.000 0.903 17 L HN 0.393 nan 8.230 nan 0.000 0.435 18 N N -0.100 118.588 118.700 -0.020 0.000 2.270 18 N HA -0.116 4.622 4.740 -0.003 0.000 0.181 18 N C 1.588 177.070 175.510 -0.047 0.000 1.016 18 N CA 1.393 54.426 53.050 -0.028 0.000 0.870 18 N CB 0.153 38.630 38.487 -0.018 0.000 0.979 18 N HN 0.568 nan 8.380 nan 0.000 0.431 19 I N -2.253 118.273 120.570 -0.074 0.000 4.288 19 I HA 0.123 4.291 4.170 -0.003 0.000 0.331 19 I C 1.786 177.833 176.117 -0.116 0.000 1.322 19 I CA -0.176 61.075 61.300 -0.082 0.000 1.149 19 I CB -0.259 37.703 38.000 -0.063 0.000 1.112 19 I HN -0.021 nan 8.210 nan 0.000 0.403 20 Q N 2.696 122.390 119.800 -0.177 0.000 2.197 20 Q HA -0.269 4.069 4.340 -0.003 0.000 0.207 20 Q C 1.244 177.185 176.000 -0.098 0.000 0.984 20 Q CA 2.390 58.072 55.803 -0.203 0.000 0.869 20 Q CB -0.841 27.750 28.738 -0.245 0.000 0.906 20 Q HN 0.725 nan 8.270 nan 0.000 0.426 21 D N 0.047 120.406 120.400 -0.069 0.000 2.347 21 D HA -0.021 4.617 4.640 -0.003 0.000 0.215 21 D C 0.965 177.238 176.300 -0.045 0.000 0.976 21 D CA 0.804 54.778 54.000 -0.043 0.000 0.884 21 D CB 0.112 40.891 40.800 -0.034 0.000 0.915 21 D HN 0.208 nan 8.370 nan 0.000 0.526 22 S N -0.788 114.879 115.700 -0.055 0.000 2.578 22 S HA 0.206 4.674 4.470 -0.003 0.000 0.228 22 S C 0.517 175.080 174.600 -0.061 0.000 1.022 22 S CA -0.107 58.066 58.200 -0.046 0.000 0.967 22 S CB 1.109 64.284 63.200 -0.041 0.000 0.914 22 S HN 0.355 nan 8.310 nan 0.000 0.515 23 V N -0.024 119.841 119.914 -0.083 0.000 2.881 23 V HA 0.612 4.730 4.120 -0.003 0.000 0.316 23 V C -0.810 175.233 176.094 -0.085 0.000 1.070 23 V CA -1.053 61.184 62.300 -0.106 0.000 0.976 23 V CB 0.838 32.636 31.823 -0.041 0.000 1.038 23 V HN 0.270 nan 8.190 nan 0.000 0.446 24 H N 2.795 121.882 119.070 0.028 0.000 2.722 24 H HA 0.384 4.938 4.556 -0.003 0.000 0.328 24 H C -0.100 175.259 175.328 0.051 0.000 1.067 24 H CA -0.505 55.567 56.048 0.040 0.000 1.447 24 H CB 1.438 31.233 29.762 0.056 0.000 1.469 24 H HN 0.643 nan 8.280 nan 0.000 0.544 25 L N 5.161 126.493 121.223 0.181 0.000 2.462 25 L HA 0.092 4.430 4.340 -0.003 0.000 0.283 25 L C 0.276 177.233 176.870 0.145 0.000 1.166 25 L CA -0.333 54.590 54.840 0.138 0.000 0.964 25 L CB -1.079 41.045 42.059 0.110 0.000 1.294 25 L HN 0.689 nan 8.230 nan 0.000 0.449 26 T N 4.473 119.127 114.554 0.167 0.000 2.918 26 T HA 0.460 4.808 4.350 -0.003 0.000 0.302 26 T C -2.323 172.477 174.700 0.168 0.000 1.045 26 T CA -1.302 60.910 62.100 0.186 0.000 1.114 26 T CB 0.515 69.518 68.868 0.224 0.000 0.965 26 T HN 0.541 nan 8.240 nan 0.000 0.540 27 P HA 0.336 nan 4.420 nan 0.000 0.276 27 P C -0.857 176.557 177.300 0.189 0.000 1.252 27 P CA -0.633 62.566 63.100 0.166 0.000 0.802 27 P CB 0.713 32.507 31.700 0.157 0.000 1.035 28 V N 2.554 122.573 119.914 0.175 0.000 2.370 28 V HA 0.311 4.429 4.120 -0.003 0.000 0.283 28 V C 0.499 176.729 176.094 0.227 0.000 1.023 28 V CA -0.449 61.978 62.300 0.212 0.000 0.857 28 V CB 0.831 32.779 31.823 0.210 0.000 0.985 28 V HN 0.351 nan 8.190 nan 0.000 0.443 29 L N 4.597 125.969 121.223 0.248 0.000 2.330 29 L HA 0.818 5.156 4.340 -0.003 0.000 0.271 29 L C 0.299 177.308 176.870 0.231 0.000 1.013 29 L CA -0.437 54.524 54.840 0.201 0.000 0.816 29 L CB 2.451 44.604 42.059 0.156 0.000 1.287 29 L HN 0.752 nan 8.230 nan 0.000 0.435 30 T N -2.002 112.626 114.554 0.124 0.000 2.916 30 T HA 0.584 4.932 4.350 -0.003 0.000 0.292 30 T C -0.636 174.081 174.700 0.028 0.000 1.055 30 T CA -0.812 61.324 62.100 0.061 0.000 1.009 30 T CB 1.976 70.788 68.868 -0.093 0.000 1.118 30 T HN 0.455 nan 8.240 nan 0.000 0.497 31 S N 0.179 115.893 115.700 0.024 0.000 2.776 31 S HA 0.434 4.902 4.470 -0.003 0.000 0.284 31 S C 0.998 175.587 174.600 -0.019 0.000 1.160 31 S CA -0.641 57.552 58.200 -0.012 0.000 1.051 31 S CB 1.142 64.315 63.200 -0.045 0.000 1.037 31 S HN 0.715 nan 8.310 nan 0.000 0.485 32 S N 4.734 120.417 115.700 -0.028 0.000 2.370 32 S HA -0.089 4.379 4.470 -0.003 0.000 0.226 32 S C 1.711 176.298 174.600 -0.021 0.000 1.033 32 S CA 0.939 59.122 58.200 -0.028 0.000 1.011 32 S CB -0.249 62.938 63.200 -0.021 0.000 0.852 32 S HN 0.805 nan 8.310 nan 0.000 0.457 33 I N 0.974 121.531 120.570 -0.021 0.000 2.353 33 I HA -0.070 4.098 4.170 -0.003 0.000 0.248 33 I C 1.699 177.806 176.117 -0.015 0.000 1.119 33 I CA 1.099 62.388 61.300 -0.019 0.000 1.417 33 I CB -0.450 37.535 38.000 -0.024 0.000 1.078 33 I HN 0.234 nan 8.210 nan 0.000 0.421 34 L N 1.026 122.242 121.223 -0.011 0.000 2.109 34 L HA -0.135 4.203 4.340 -0.003 0.000 0.207 34 L C 2.109 178.990 176.870 0.019 0.000 1.086 34 L CA 1.350 56.199 54.840 0.015 0.000 0.760 34 L CB -1.330 40.766 42.059 0.062 0.000 0.910 34 L HN 0.218 nan 8.230 nan 0.000 0.437 35 N N -0.188 118.512 118.700 0.000 0.000 2.149 35 N HA -0.223 4.515 4.740 -0.003 0.000 0.188 35 N C 1.791 177.292 175.510 -0.015 0.000 1.019 35 N CA 1.392 54.427 53.050 -0.025 0.000 0.857 35 N CB -0.240 38.216 38.487 -0.053 0.000 0.997 35 N HN 0.616 nan 8.380 nan 0.000 0.426 36 Q N 0.228 120.022 119.800 -0.010 0.000 2.172 36 Q HA 0.016 4.354 4.340 -0.003 0.000 0.200 36 Q C 1.872 177.872 176.000 0.001 0.000 0.964 36 Q CA 0.870 56.670 55.803 -0.005 0.000 0.855 36 Q CB -0.312 28.423 28.738 -0.005 0.000 0.918 36 Q HN 0.345 nan 8.270 nan 0.000 0.444 37 I N 1.510 122.082 120.570 0.004 0.000 2.252 37 I HA -0.187 3.981 4.170 -0.003 0.000 0.245 37 I C 2.473 178.596 176.117 0.010 0.000 1.102 37 I CA 1.126 62.435 61.300 0.014 0.000 1.385 37 I CB -0.286 37.729 38.000 0.025 0.000 1.064 37 I HN 0.327 nan 8.210 nan 0.000 0.414 38 A N 0.127 122.947 122.820 -0.000 0.000 1.975 38 A HA 0.215 4.534 4.320 -0.003 0.000 0.215 38 A C 1.954 179.539 177.584 0.001 0.000 1.170 38 A CA 0.985 53.014 52.037 -0.013 0.000 0.656 38 A CB -0.596 18.380 19.000 -0.039 0.000 0.821 38 A HN 0.539 nan 8.150 nan 0.000 0.449 39 G N -0.990 107.811 108.800 0.002 0.000 2.147 39 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.244 39 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.244 39 G C 0.089 174.998 174.900 0.014 0.000 1.005 39 G CA 0.468 45.573 45.100 0.008 0.000 0.713 39 G HN 0.603 nan 8.290 nan 0.000 0.515 40 R N -0.941 119.561 120.500 0.004 0.000 2.836 40 R HA 0.401 4.739 4.340 -0.003 0.000 0.269 40 R C -0.902 175.384 176.300 -0.023 0.000 1.010 40 R CA -1.145 54.961 56.100 0.011 0.000 0.930 40 R CB 0.611 30.927 30.300 0.026 0.000 1.218 40 R HN 0.093 nan 8.270 nan 0.000 0.473 41 N N 1.894 120.589 118.700 -0.008 0.000 2.415 41 N HA 0.253 4.991 4.740 -0.003 0.000 0.246 41 N C -0.400 175.004 175.510 -0.177 0.000 1.078 41 N CA -0.021 52.974 53.050 -0.093 0.000 0.942 41 N CB 0.616 39.117 38.487 0.023 0.000 1.140 41 N HN 0.301 nan 8.380 nan 0.000 0.501 42 L N 2.395 123.414 121.223 -0.340 0.000 2.325 42 L HA 0.536 4.875 4.340 -0.003 0.000 0.279 42 L C -0.475 176.008 176.870 -0.644 0.000 1.054 42 L CA -0.625 53.976 54.840 -0.398 0.000 0.804 42 L CB 0.610 42.454 42.059 -0.359 0.000 1.200 42 L HN 0.292 nan 8.230 nan 0.000 0.436 43 F N 2.093 121.844 119.950 -0.332 0.000 2.539 43 F HA 0.414 4.939 4.527 -0.003 0.000 0.328 43 F C -0.494 175.133 175.800 -0.288 0.000 1.148 43 F CA -0.346 57.555 58.000 -0.166 0.000 0.940 43 F CB 1.319 40.272 39.000 -0.079 0.000 1.194 43 F HN 0.148 nan 8.300 nan 0.000 0.438 44 F N 2.698 122.723 119.950 0.124 0.000 2.361 44 F HA 0.375 4.900 4.527 -0.004 0.000 0.364 44 F C 0.351 176.197 175.800 0.078 0.000 1.120 44 F CA -1.035 57.003 58.000 0.064 0.000 1.102 44 F CB 1.167 40.173 39.000 0.009 0.000 1.183 44 F HN 0.197 nan 8.300 nan 0.000 0.476 45 K N 3.341 123.849 120.400 0.180 0.000 2.338 45 K HA 0.220 4.538 4.320 -0.003 0.000 0.290 45 K C -0.781 175.893 176.600 0.125 0.000 1.069 45 K CA -0.115 56.255 56.287 0.138 0.000 0.941 45 K CB 0.026 32.574 32.500 0.081 0.000 1.023 45 K HN 0.697 nan 8.250 nan 0.000 0.477 46 C N 6.177 125.553 119.300 0.127 0.000 2.861 46 C HA 0.167 4.625 4.460 -0.003 0.000 0.542 46 C C 0.919 175.928 174.990 0.030 0.000 1.074 46 C CA -0.642 58.392 59.018 0.027 0.000 1.232 46 C CB -1.276 26.489 27.740 0.043 0.000 1.433 46 C HN 0.790 nan 8.230 nan 0.000 0.606 47 E N 1.077 121.313 120.200 0.061 0.000 2.478 47 E HA -0.107 4.241 4.350 -0.003 0.000 0.198 47 E C 1.973 178.615 176.600 0.071 0.000 1.046 47 E CA 0.457 56.928 56.400 0.117 0.000 0.870 47 E CB -0.019 29.794 29.700 0.188 0.000 0.818 47 E HN 0.899 nan 8.360 nan 0.000 0.527 48 L N -2.685 118.494 121.223 -0.074 0.000 2.275 48 L HA 0.003 4.341 4.340 -0.003 0.000 0.215 48 L C 1.597 178.422 176.870 -0.074 0.000 1.119 48 L CA 1.059 55.823 54.840 -0.127 0.000 0.790 48 L CB -0.405 41.500 42.059 -0.256 0.000 0.919 48 L HN -0.166 nan 8.230 nan 0.000 0.443 49 F N 0.209 120.197 119.950 0.063 0.000 2.789 49 F HA 0.242 4.767 4.527 -0.003 0.000 0.300 49 F C 1.498 177.355 175.800 0.094 0.000 1.132 49 F CA -0.701 57.319 58.000 0.034 0.000 1.404 49 F CB -0.690 38.301 39.000 -0.015 0.000 1.114 49 F HN 0.204 nan 8.300 nan 0.000 0.584 50 Q N 1.511 121.473 119.800 0.269 0.000 2.432 50 Q HA 0.074 4.412 4.340 -0.003 0.000 0.264 50 Q C -0.089 176.001 176.000 0.149 0.000 1.035 50 Q CA 0.014 55.961 55.803 0.240 0.000 0.908 50 Q CB 0.556 29.383 28.738 0.149 0.000 1.280 50 Q HN 0.025 nan 8.270 nan 0.000 0.455 51 K N 1.329 121.742 120.400 0.021 0.000 2.511 51 K HA -0.023 4.295 4.320 -0.003 0.000 0.280 51 K C 0.461 176.864 176.600 -0.328 0.000 1.008 51 K CA 1.431 57.560 56.287 -0.262 0.000 1.050 51 K CB 0.031 32.213 32.500 -0.530 0.000 0.889 51 K HN 0.944 nan 8.250 nan 0.000 0.484 52 T N -0.781 113.571 114.554 -0.338 0.000 7.013 52 T HA -0.230 4.118 4.350 -0.003 0.000 0.288 52 T C 1.128 175.803 174.700 -0.042 0.000 2.146 52 T CA 1.579 63.559 62.100 -0.201 0.000 3.498 52 T CB -2.190 66.473 68.868 -0.343 0.000 1.517 52 T HN 1.485 nan 8.240 nan 0.000 1.113 53 G N -0.208 108.583 108.800 -0.016 0.000 2.175 53 G HA2 0.165 4.123 3.960 -0.003 0.000 0.244 53 G HA3 0.165 4.123 3.960 -0.003 0.000 0.244 53 G C 0.434 175.346 174.900 0.020 0.000 0.982 53 G CA 1.077 46.194 45.100 0.027 0.000 0.641 53 G HN 2.551 nan 8.290 nan 0.000 0.527 54 S N -1.105 114.585 115.700 -0.017 0.000 2.656 54 S HA 0.690 5.158 4.470 -0.003 0.000 0.273 54 S C 0.789 175.366 174.600 -0.037 0.000 1.168 54 S CA 0.041 58.233 58.200 -0.013 0.000 0.817 54 S CB 0.624 63.759 63.200 -0.108 0.000 1.146 54 S HN 1.334 nan 8.310 nan 0.000 0.475 55 F N 0.806 120.772 119.950 0.028 0.000 2.451 55 F HA 0.304 4.829 4.527 -0.004 0.000 0.299 55 F C 1.914 177.728 175.800 0.022 0.000 1.101 55 F CA 0.427 58.445 58.000 0.031 0.000 1.436 55 F CB -0.543 38.483 39.000 0.043 0.000 1.074 55 F HN 0.462 nan 8.300 nan 0.000 0.553 56 K N 1.130 121.049 120.400 -0.801 0.000 2.059 56 K HA -0.254 4.064 4.320 -0.003 0.000 0.212 56 K C 2.043 178.522 176.600 -0.202 0.000 1.050 56 K CA 1.948 57.885 56.287 -0.582 0.000 0.927 56 K CB -0.918 31.288 32.500 -0.492 0.000 0.714 56 K HN 0.390 nan 8.250 nan 0.000 0.447 57 I N 2.033 122.503 120.570 -0.166 0.000 2.290 57 I HA -0.336 3.832 4.170 -0.003 0.000 0.253 57 I C 2.139 178.238 176.117 -0.030 0.000 1.112 57 I CA 1.465 62.707 61.300 -0.096 0.000 1.377 57 I CB -0.169 37.770 38.000 -0.103 0.000 1.060 57 I HN 0.114 nan 8.210 nan 0.000 0.428 58 R N -0.063 120.447 120.500 0.015 0.000 2.082 58 R HA -0.135 4.203 4.340 -0.003 0.000 0.234 58 R C 2.373 178.704 176.300 0.052 0.000 1.136 58 R CA 1.661 57.793 56.100 0.054 0.000 0.935 58 R CB -1.294 29.080 30.300 0.123 0.000 0.842 58 R HN 0.541 nan 8.270 nan 0.000 0.430 59 G N 0.454 109.302 108.800 0.080 0.000 2.418 59 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.217 59 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.217 59 G C 1.555 176.480 174.900 0.042 0.000 1.158 59 G CA 0.807 45.955 45.100 0.080 0.000 0.771 59 G HN 0.436 nan 8.290 nan 0.000 0.545 60 A N 0.191 123.013 122.820 0.003 0.000 1.933 60 A HA 0.103 4.421 4.320 -0.003 0.000 0.218 60 A C 2.345 179.912 177.584 -0.029 0.000 1.175 60 A CA 1.609 53.627 52.037 -0.031 0.000 0.628 60 A CB -0.384 18.544 19.000 -0.120 0.000 0.814 60 A HN 0.398 nan 8.150 nan 0.000 0.444 61 L N 0.252 121.459 121.223 -0.027 0.000 2.072 61 L HA -0.086 4.253 4.340 -0.003 0.000 0.205 61 L C 1.981 178.840 176.870 -0.018 0.000 1.079 61 L CA 2.314 57.136 54.840 -0.030 0.000 0.752 61 L CB -0.752 41.291 42.059 -0.027 0.000 0.906 61 L HN 0.455 nan 8.230 nan 0.000 0.436 62 N N -0.291 118.407 118.700 -0.003 0.000 2.223 62 N HA -0.131 4.607 4.740 -0.003 0.000 0.185 62 N C 1.596 177.112 175.510 0.010 0.000 1.016 62 N CA 1.317 54.369 53.050 0.004 0.000 0.863 62 N CB -0.108 38.389 38.487 0.016 0.000 0.983 62 N HN 0.458 nan 8.380 nan 0.000 0.429 63 A N -0.774 122.056 122.820 0.017 0.000 2.208 63 A HA 0.144 4.462 4.320 -0.003 0.000 0.209 63 A C 1.661 179.254 177.584 0.015 0.000 1.161 63 A CA 0.415 52.467 52.037 0.025 0.000 0.782 63 A CB -0.061 18.966 19.000 0.045 0.000 0.816 63 A HN 0.272 nan 8.150 nan 0.000 0.477 64 I N -1.698 118.871 120.570 -0.001 0.000 3.565 64 I HA 0.112 4.280 4.170 -0.003 0.000 0.287 64 I C 2.249 178.355 176.117 -0.017 0.000 1.193 64 I CA 0.681 61.975 61.300 -0.011 0.000 1.402 64 I CB -0.733 37.251 38.000 -0.028 0.000 1.284 64 I HN 0.370 nan 8.210 nan 0.000 0.454 65 R N 1.235 121.721 120.500 -0.023 0.000 2.090 65 R HA -0.018 4.320 4.340 -0.003 0.000 0.228 65 R C 1.520 177.811 176.300 -0.015 0.000 1.110 65 R CA 1.162 57.247 56.100 -0.026 0.000 0.973 65 R CB -0.255 30.025 30.300 -0.033 0.000 0.869 65 R HN 0.297 nan 8.270 nan 0.000 0.440 66 G N 0.367 109.162 108.800 -0.008 0.000 3.392 66 G HA2 0.166 4.124 3.960 -0.003 0.000 0.247 66 G HA3 0.166 4.124 3.960 -0.003 0.000 0.247 66 G C 0.566 175.467 174.900 0.001 0.000 1.161 66 G CA -0.180 44.918 45.100 -0.003 0.000 1.739 66 G HN 0.237 nan 8.290 nan 0.000 0.619 67 L N -0.780 120.443 121.223 -0.001 0.000 2.806 67 L HA 0.345 4.683 4.340 -0.003 0.000 0.242 67 L C 0.641 177.511 176.870 0.000 0.000 1.068 67 L CA -0.247 54.595 54.840 0.003 0.000 0.923 67 L CB 0.055 42.117 42.059 0.005 0.000 1.364 67 L HN 0.085 nan 8.230 nan 0.000 0.511 68 I N 3.370 123.938 120.570 -0.004 0.000 2.664 68 I HA 0.003 4.171 4.170 -0.003 0.000 0.284 68 I C -0.963 175.151 176.117 -0.004 0.000 1.154 68 I CA -0.888 60.408 61.300 -0.006 0.000 1.402 68 I CB 0.080 38.074 38.000 -0.011 0.000 1.395 68 I HN 0.015 nan 8.210 nan 0.000 0.545 69 P HA 0.029 nan 4.420 nan 0.000 0.224 69 P C -0.058 177.240 177.300 -0.003 0.000 1.157 69 P CA 1.155 64.254 63.100 -0.001 0.000 0.799 69 P CB 0.530 32.230 31.700 0.000 0.000 0.809 70 D N -2.997 117.400 120.400 -0.004 0.000 1.096 70 D HA -0.062 4.576 4.640 -0.003 0.000 0.840 70 D C 0.617 176.914 176.300 -0.006 0.000 0.560 70 D CA 1.279 55.276 54.000 -0.005 0.000 0.997 70 D CB -0.872 39.926 40.800 -0.003 0.000 2.591 70 D HN 0.222 nan 8.370 nan 0.000 0.292 71 T N -0.633 113.919 114.554 -0.004 0.000 2.888 71 T HA 0.559 4.908 4.350 -0.003 0.000 0.283 71 T C 0.504 175.201 174.700 -0.005 0.000 1.013 71 T CA -0.711 61.387 62.100 -0.005 0.000 0.938 71 T CB 0.785 69.652 68.868 -0.003 0.000 1.298 71 T HN -0.022 nan 8.240 nan 0.000 0.580 72 L N 1.242 122.462 121.223 -0.005 0.000 2.796 72 L HA 0.411 4.749 4.340 -0.003 0.000 0.235 72 L C 1.140 178.009 176.870 -0.002 0.000 1.344 72 L CA 0.649 55.486 54.840 -0.004 0.000 1.245 72 L CB -1.131 40.925 42.059 -0.005 0.000 1.556 72 L HN 0.944 nan 8.230 nan 0.000 0.423 73 E N 0.286 120.486 120.200 -0.001 0.000 2.441 73 E HA 0.098 4.446 4.350 -0.003 0.000 0.207 73 E C 1.523 178.125 176.600 0.003 0.000 0.803 73 E CA 0.357 56.758 56.400 0.001 0.000 1.240 73 E CB 0.749 30.450 29.700 0.001 0.000 1.233 73 E HN 0.470 nan 8.360 nan 0.000 0.590 74 G N 1.539 110.340 108.800 0.002 0.000 3.605 74 G HA2 0.101 4.059 3.960 -0.003 0.000 0.277 74 G HA3 0.101 4.059 3.960 -0.003 0.000 0.277 74 G C 0.022 174.924 174.900 0.003 0.000 1.093 74 G CA -0.284 44.818 45.100 0.004 0.000 0.821 74 G HN -0.104 nan 8.290 nan 0.000 0.532 75 K N 1.287 121.688 120.400 0.002 0.000 2.156 75 K HA 0.437 4.755 4.320 -0.003 0.000 0.271 75 K C -2.451 174.152 176.600 0.005 0.000 0.995 75 K CA -1.815 54.473 56.287 0.000 0.000 0.890 75 K CB 1.278 33.775 32.500 -0.005 0.000 1.073 75 K HN -0.124 nan 8.250 nan 0.000 0.454 76 P HA 0.052 nan 4.420 nan 0.000 0.263 76 P C -0.420 176.892 177.300 0.019 0.000 1.195 76 P CA -0.051 63.059 63.100 0.016 0.000 0.762 76 P CB 0.746 32.457 31.700 0.018 0.000 0.799 77 K N 2.023 122.439 120.400 0.026 0.000 2.097 77 K HA 0.113 4.431 4.320 -0.003 0.000 0.206 77 K C 0.734 177.369 176.600 0.058 0.000 1.049 77 K CA 1.304 57.612 56.287 0.034 0.000 0.933 77 K CB 0.023 32.542 32.500 0.033 0.000 0.717 77 K HN 0.639 nan 8.250 nan 0.000 0.442 78 A N -0.741 122.123 122.820 0.073 0.000 2.608 78 A HA 0.527 4.845 4.320 -0.003 0.000 0.292 78 A C -1.541 176.106 177.584 0.105 0.000 1.066 78 A CA -0.800 51.311 52.037 0.124 0.000 0.676 78 A CB 1.158 20.312 19.000 0.258 0.000 1.277 78 A HN -0.007 nan 8.150 nan 0.000 0.413 79 V N -0.985 119.000 119.914 0.117 0.000 2.604 79 V HA 0.908 5.026 4.120 -0.003 0.000 0.305 79 V C -0.611 175.565 176.094 0.136 0.000 1.043 79 V CA -0.767 61.589 62.300 0.093 0.000 0.888 79 V CB 1.168 33.019 31.823 0.045 0.000 0.995 79 V HN 0.960 nan 8.190 nan 0.000 0.429 80 V N 3.163 123.134 119.914 0.096 0.000 2.604 80 V HA 0.836 4.954 4.120 -0.003 0.000 0.305 80 V C 0.119 176.222 176.094 0.015 0.000 1.043 80 V CA -0.013 62.325 62.300 0.064 0.000 0.888 80 V CB 1.770 33.598 31.823 0.008 0.000 0.995 80 V HN 1.206 nan 8.190 nan 0.000 0.429 81 T N 1.073 115.593 114.554 -0.056 0.000 2.816 81 T HA 0.493 4.841 4.350 -0.003 0.000 0.299 81 T C -0.008 174.544 174.700 -0.248 0.000 1.230 81 T CA -0.332 61.713 62.100 -0.091 0.000 1.007 81 T CB 1.773 70.641 68.868 0.001 0.000 1.289 81 T HN 0.782 nan 8.240 nan 0.000 0.508 82 H N 0.868 119.859 119.070 -0.132 0.000 2.367 82 H HA 0.222 4.776 4.556 -0.003 0.000 0.304 82 H C 2.002 177.296 175.328 -0.056 0.000 1.023 82 H CA 1.027 57.023 56.048 -0.086 0.000 1.342 82 H CB -0.245 29.458 29.762 -0.098 0.000 1.486 82 H HN 0.654 nan 8.280 nan 0.000 0.596 83 S N 0.777 116.514 115.700 0.062 0.000 4.006 83 S HA -0.416 4.053 4.470 -0.003 0.000 0.537 83 S C 1.584 176.229 174.600 0.074 0.000 0.960 83 S CA 3.196 61.440 58.200 0.074 0.000 3.417 83 S CB -1.233 62.064 63.200 0.162 0.000 2.317 83 S HN 0.691 nan 8.310 nan 0.000 0.469 84 S N -0.803 114.937 115.700 0.066 0.000 1.736 84 S HA -0.195 4.273 4.470 -0.003 0.000 0.241 84 S C 0.765 175.401 174.600 0.060 0.000 0.922 84 S CA 2.020 60.253 58.200 0.055 0.000 1.380 84 S CB -2.003 61.230 63.200 0.056 0.000 1.705 84 S HN 1.709 nan 8.310 nan 0.000 0.532 85 G N 1.091 109.932 108.800 0.069 0.000 2.735 85 G HA2 0.393 4.351 3.960 -0.003 0.000 0.192 85 G HA3 0.393 4.351 3.960 -0.003 0.000 0.192 85 G C 0.662 175.597 174.900 0.059 0.000 1.547 85 G CA 0.605 45.744 45.100 0.065 0.000 1.080 85 G HN 0.428 nan 8.290 nan 0.000 0.569 86 N N -0.705 118.022 118.700 0.046 0.000 2.223 86 N HA -0.099 4.640 4.740 -0.003 0.000 0.185 86 N C 1.777 177.276 175.510 -0.018 0.000 1.016 86 N CA 1.220 54.270 53.050 0.001 0.000 0.863 86 N CB -0.449 38.018 38.487 -0.033 0.000 0.983 86 N HN 0.670 nan 8.380 nan 0.000 0.429 87 H N -0.202 118.834 119.070 -0.057 0.000 2.357 87 H HA 0.034 4.588 4.556 -0.003 0.000 0.301 87 H C 2.001 177.309 175.328 -0.034 0.000 1.082 87 H CA 1.967 57.980 56.048 -0.058 0.000 1.342 87 H CB -0.467 29.275 29.762 -0.033 0.000 1.389 87 H HN 0.187 nan 8.280 nan 0.000 0.511 88 G N -0.082 108.732 108.800 0.024 0.000 2.421 88 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.216 88 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.216 88 G C 1.550 176.440 174.900 -0.018 0.000 1.171 88 G CA 0.766 45.864 45.100 -0.004 0.000 0.775 88 G HN 0.476 nan 8.290 nan 0.000 0.543 89 Q N 0.153 119.971 119.800 0.029 0.000 2.096 89 Q HA -0.067 4.271 4.340 -0.003 0.000 0.204 89 Q C 3.052 178.991 176.000 -0.102 0.000 0.982 89 Q CA 1.284 57.157 55.803 0.115 0.000 0.850 89 Q CB -0.282 28.549 28.738 0.154 0.000 0.901 89 Q HN 0.486 nan 8.270 nan 0.000 0.422 90 A N 0.993 123.707 122.820 -0.177 0.000 1.858 90 A HA -0.189 4.129 4.320 -0.003 0.000 0.216 90 A C 2.070 179.522 177.584 -0.219 0.000 1.190 90 A CA 1.358 53.256 52.037 -0.231 0.000 0.617 90 A CB -0.735 18.111 19.000 -0.256 0.000 0.827 90 A HN 0.359 nan 8.150 nan 0.000 0.443 91 L N -0.407 120.637 121.223 -0.297 0.000 2.017 91 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 91 L C 2.415 179.208 176.870 -0.128 0.000 1.073 91 L CA 2.909 57.605 54.840 -0.240 0.000 0.745 91 L CB -1.152 40.723 42.059 -0.306 0.000 0.894 91 L HN 0.351 nan 8.230 nan 0.000 0.432 92 T N -1.314 113.191 114.554 -0.081 0.000 2.684 92 T HA -0.270 4.078 4.350 -0.003 0.000 0.267 92 T C 1.670 176.348 174.700 -0.035 0.000 1.036 92 T CA 2.058 64.156 62.100 -0.004 0.000 1.148 92 T CB -0.568 68.379 68.868 0.131 0.000 0.863 92 T HN 0.537 nan 8.240 nan 0.000 0.436 93 Y N 1.819 121.916 120.300 -0.339 0.000 2.181 93 Y HA -0.046 4.502 4.550 -0.003 0.000 0.288 93 Y C 2.476 178.219 175.900 -0.263 0.000 1.146 93 Y CA 0.971 58.776 58.100 -0.492 0.000 1.164 93 Y CB -0.686 37.209 38.460 -0.942 0.000 0.982 93 Y HN 0.187 nan 8.280 nan 0.000 0.515 94 A N 0.398 123.128 122.820 -0.150 0.000 1.908 94 A HA -0.169 4.149 4.320 -0.003 0.000 0.218 94 A C 2.413 179.893 177.584 -0.174 0.000 1.181 94 A CA 2.008 53.951 52.037 -0.157 0.000 0.627 94 A CB -1.486 17.457 19.000 -0.095 0.000 0.818 94 A HN 0.600 nan 8.150 nan 0.000 0.445 95 A N -0.423 122.313 122.820 -0.140 0.000 1.898 95 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 95 A C 2.144 179.644 177.584 -0.140 0.000 1.181 95 A CA 1.887 53.856 52.037 -0.113 0.000 0.620 95 A CB -0.428 18.523 19.000 -0.081 0.000 0.819 95 A HN 0.545 nan 8.150 nan 0.000 0.442 96 K N -0.231 120.061 120.400 -0.180 0.000 2.057 96 K HA -0.067 4.251 4.320 -0.003 0.000 0.207 96 K C 1.878 178.336 176.600 -0.236 0.000 1.049 96 K CA 1.318 57.492 56.287 -0.188 0.000 0.931 96 K CB -0.305 32.091 32.500 -0.174 0.000 0.714 96 K HN 0.484 nan 8.250 nan 0.000 0.440 97 L N 0.907 121.921 121.223 -0.348 0.000 2.083 97 L HA -0.156 4.182 4.340 -0.003 0.000 0.209 97 L C 2.087 178.851 176.870 -0.177 0.000 1.083 97 L CA 1.076 55.733 54.840 -0.305 0.000 0.752 97 L CB -0.221 41.619 42.059 -0.365 0.000 0.899 97 L HN 0.181 nan 8.230 nan 0.000 0.433 98 E N -0.018 120.093 120.200 -0.149 0.000 2.478 98 E HA 0.046 4.394 4.350 -0.003 0.000 0.194 98 E C 1.252 177.804 176.600 -0.080 0.000 1.045 98 E CA 0.706 57.047 56.400 -0.098 0.000 0.868 98 E CB 0.168 29.820 29.700 -0.080 0.000 0.885 98 E HN 0.441 nan 8.360 nan 0.000 0.505 99 G N 2.026 110.771 108.800 -0.092 0.000 2.272 99 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.280 99 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.280 99 G C 0.075 174.939 174.900 -0.060 0.000 1.067 99 G CA 0.177 45.233 45.100 -0.073 0.000 0.902 99 G HN 0.230 nan 8.290 nan 0.000 0.500 100 I N 0.753 121.284 120.570 -0.066 0.000 2.362 100 I HA 0.278 4.447 4.170 -0.003 0.000 0.289 100 I C -1.947 174.131 176.117 -0.065 0.000 0.994 100 I CA -2.568 58.703 61.300 -0.048 0.000 1.158 100 I CB 1.874 39.852 38.000 -0.037 0.000 1.315 100 I HN -0.125 nan 8.210 nan 0.000 0.451 101 P HA 0.046 nan 4.420 nan 0.000 0.262 101 P C -0.866 176.334 177.300 -0.167 0.000 1.182 101 P CA 0.128 63.150 63.100 -0.130 0.000 0.761 101 P CB 0.564 32.240 31.700 -0.039 0.000 0.795 102 A N 3.624 126.240 122.820 -0.340 0.000 2.386 102 A HA 0.737 5.056 4.320 -0.003 0.000 0.311 102 A C -1.583 175.720 177.584 -0.469 0.000 1.068 102 A CA -0.479 51.410 52.037 -0.247 0.000 0.743 102 A CB 1.018 19.943 19.000 -0.125 0.000 1.258 102 A HN 0.445 nan 8.150 nan 0.000 0.429 103 Y N 0.544 120.815 120.300 -0.049 0.000 2.477 103 Y HA 0.657 5.204 4.550 -0.004 0.000 0.347 103 Y C -0.309 175.533 175.900 -0.097 0.000 0.981 103 Y CA -0.584 57.473 58.100 -0.071 0.000 1.033 103 Y CB 2.198 40.615 38.460 -0.072 0.000 1.245 103 Y HN 0.513 nan 8.280 nan 0.000 0.455 104 I N 3.234 123.815 120.570 0.019 0.000 2.447 104 I HA 0.385 4.553 4.170 -0.003 0.000 0.287 104 I C -1.037 175.010 176.117 -0.118 0.000 1.023 104 I CA -0.969 60.293 61.300 -0.063 0.000 1.083 104 I CB 1.716 39.679 38.000 -0.063 0.000 1.245 104 I HN 0.252 nan 8.210 nan 0.000 0.434 105 V N 7.154 126.959 119.914 -0.181 0.000 2.368 105 V HA 0.378 4.496 4.120 -0.003 0.000 0.266 105 V C 0.068 176.123 176.094 -0.066 0.000 1.045 105 V CA -0.505 61.695 62.300 -0.167 0.000 0.899 105 V CB 1.017 32.675 31.823 -0.275 0.000 1.006 105 V HN 0.528 nan 8.190 nan 0.000 0.470 106 V N 4.525 124.397 119.914 -0.071 0.000 2.789 106 V HA 0.796 4.915 4.120 -0.003 0.000 0.311 106 V C -2.620 173.547 176.094 0.121 0.000 1.073 106 V CA -2.190 60.119 62.300 0.016 0.000 0.921 106 V CB 2.329 34.140 31.823 -0.020 0.000 1.009 106 V HN 0.600 nan 8.190 nan 0.000 0.426 107 P HA 0.446 nan 4.420 nan 0.000 0.287 107 P C -0.899 176.521 177.300 0.199 0.000 1.296 107 P CA -0.599 62.613 63.100 0.186 0.000 0.811 107 P CB 0.946 32.720 31.700 0.124 0.000 1.211 108 Q N -0.564 119.319 119.800 0.139 0.000 3.179 108 Q HA 0.205 4.543 4.340 -0.003 0.000 0.328 108 Q C 0.314 176.354 176.000 0.067 0.000 1.336 108 Q CA 0.567 56.422 55.803 0.085 0.000 0.939 108 Q CB -0.913 27.832 28.738 0.011 0.000 1.658 108 Q HN 0.400 nan 8.270 nan 0.000 0.486 109 T N -2.418 112.186 114.554 0.082 0.000 3.010 109 T HA 0.294 4.642 4.350 -0.003 0.000 0.252 109 T C 0.667 175.406 174.700 0.064 0.000 0.963 109 T CA 0.137 62.276 62.100 0.064 0.000 0.952 109 T CB 0.400 69.305 68.868 0.062 0.000 1.182 109 T HN 0.372 nan 8.240 nan 0.000 0.495 110 A N 3.202 126.069 122.820 0.078 0.000 2.445 110 A HA 0.550 4.868 4.320 -0.003 0.000 0.242 110 A C -2.289 175.333 177.584 0.064 0.000 1.075 110 A CA -0.933 51.147 52.037 0.070 0.000 0.777 110 A CB -0.368 18.678 19.000 0.076 0.000 1.013 110 A HN 0.150 nan 8.150 nan 0.000 0.493 111 P HA 0.119 nan 4.420 nan 0.000 0.271 111 P C 0.546 177.871 177.300 0.041 0.000 1.233 111 P CA -0.507 62.618 63.100 0.042 0.000 0.789 111 P CB 0.497 32.220 31.700 0.037 0.000 0.951 112 N N -0.063 118.657 118.700 0.032 0.000 2.084 112 N HA -0.143 4.595 4.740 -0.003 0.000 0.190 112 N C 1.741 177.262 175.510 0.018 0.000 1.030 112 N CA 1.086 54.153 53.050 0.027 0.000 0.849 112 N CB -1.225 37.272 38.487 0.017 0.000 1.012 112 N HN 0.426 nan 8.380 nan 0.000 0.423 113 C N 1.282 120.589 119.300 0.013 0.000 2.425 113 C HA -0.018 4.440 4.460 -0.003 0.000 0.277 113 C C 2.603 177.595 174.990 0.003 0.000 1.280 113 C CA 0.802 59.823 59.018 0.004 0.000 1.744 113 C CB -0.700 27.043 27.740 0.005 0.000 1.989 113 C HN 0.259 nan 8.230 nan 0.000 0.491 114 K N 1.345 121.755 120.400 0.017 0.000 2.062 114 K HA -0.062 4.256 4.320 -0.003 0.000 0.205 114 K C 2.193 178.801 176.600 0.012 0.000 1.051 114 K CA 1.614 57.914 56.287 0.021 0.000 0.941 114 K CB -0.193 32.328 32.500 0.035 0.000 0.719 114 K HN 0.772 nan 8.250 nan 0.000 0.440 115 K N -0.461 119.950 120.400 0.018 0.000 2.228 115 K HA -0.042 4.276 4.320 -0.003 0.000 0.202 115 K C 1.613 178.203 176.600 -0.016 0.000 1.051 115 K CA 0.874 57.168 56.287 0.012 0.000 0.960 115 K CB -0.112 32.420 32.500 0.052 0.000 0.743 115 K HN -0.086 nan 8.250 nan 0.000 0.458 116 L N 1.434 122.644 121.223 -0.021 0.000 2.141 116 L HA 0.005 4.343 4.340 -0.003 0.000 0.209 116 L C 2.342 179.145 176.870 -0.111 0.000 1.094 116 L CA 1.734 56.544 54.840 -0.050 0.000 0.763 116 L CB -0.455 41.583 42.059 -0.035 0.000 0.908 116 L HN 0.396 nan 8.230 nan 0.000 0.437 117 A N -2.071 120.686 122.820 -0.104 0.000 2.275 117 A HA 0.102 4.420 4.320 -0.003 0.000 0.212 117 A C 2.048 179.515 177.584 -0.195 0.000 1.201 117 A CA 0.308 52.239 52.037 -0.175 0.000 0.843 117 A CB -0.362 18.595 19.000 -0.072 0.000 0.873 117 A HN 0.290 nan 8.150 nan 0.000 0.492 118 I N -1.424 119.083 120.570 -0.106 0.000 3.081 118 I HA 0.026 4.194 4.170 -0.003 0.000 0.274 118 I C 1.879 177.962 176.117 -0.057 0.000 1.178 118 I CA 0.983 62.269 61.300 -0.023 0.000 1.460 118 I CB 0.285 38.289 38.000 0.007 0.000 1.137 118 I HN 0.407 nan 8.210 nan 0.000 0.443 119 Q N 0.054 119.782 119.800 -0.120 0.000 2.204 119 Q HA 0.242 4.580 4.340 -0.003 0.000 0.209 119 Q C 1.510 177.386 176.000 -0.207 0.000 0.861 119 Q CA 0.311 56.044 55.803 -0.118 0.000 0.971 119 Q CB 0.280 28.969 28.738 -0.083 0.000 1.095 119 Q HN 0.486 nan 8.270 nan 0.000 0.486 120 A N 0.037 122.600 122.820 -0.429 0.000 2.248 120 A HA -0.086 4.232 4.320 -0.003 0.000 0.210 120 A C 0.123 177.333 177.584 -0.623 0.000 1.174 120 A CA 0.589 52.281 52.037 -0.576 0.000 0.750 120 A CB -0.198 18.358 19.000 -0.739 0.000 0.780 120 A HN 0.524 nan 8.150 nan 0.000 0.478 121 Y N -1.768 118.552 120.300 0.032 0.000 2.707 121 Y HA 0.444 4.991 4.550 -0.004 0.000 0.249 121 Y C 1.356 177.239 175.900 -0.028 0.000 1.166 121 Y CA -0.824 57.301 58.100 0.042 0.000 1.184 121 Y CB -0.292 38.236 38.460 0.113 0.000 1.240 121 Y HN 0.304 nan 8.280 nan 0.000 0.547 122 G N 0.924 109.733 108.800 0.015 0.000 2.225 122 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.264 122 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.264 122 G C 0.003 174.863 174.900 -0.066 0.000 1.060 122 G CA 0.032 45.114 45.100 -0.031 0.000 0.833 122 G HN 0.716 nan 8.290 nan 0.000 0.498 123 A N 0.177 122.957 122.820 -0.066 0.000 2.276 123 A HA 0.814 5.132 4.320 -0.003 0.000 0.316 123 A C 0.776 178.269 177.584 -0.151 0.000 1.229 123 A CA 0.361 52.320 52.037 -0.130 0.000 0.851 123 A CB 0.843 19.795 19.000 -0.080 0.000 1.165 123 A HN 1.159 nan 8.150 nan 0.000 0.513 124 S N 1.800 117.355 115.700 -0.242 0.000 2.544 124 S HA 0.146 4.614 4.470 -0.003 0.000 0.290 124 S C 0.117 174.668 174.600 -0.082 0.000 1.276 124 S CA 0.385 58.492 58.200 -0.154 0.000 1.075 124 S CB -0.191 62.906 63.200 -0.173 0.000 0.849 124 S HN 0.510 nan 8.310 nan 0.000 0.494 125 I N 3.920 124.435 120.570 -0.092 0.000 2.321 125 I HA 0.274 4.442 4.170 -0.003 0.000 0.291 125 I C -0.529 175.449 176.117 -0.231 0.000 0.998 125 I CA -0.578 60.605 61.300 -0.195 0.000 1.227 125 I CB 1.177 39.013 38.000 -0.273 0.000 1.368 125 I HN 0.258 nan 8.210 nan 0.000 0.466 126 V N 7.183 126.960 119.914 -0.228 0.000 2.417 126 V HA 0.298 4.416 4.120 -0.003 0.000 0.291 126 V C -0.725 175.229 176.094 -0.234 0.000 1.024 126 V CA -0.740 61.472 62.300 -0.148 0.000 0.861 126 V CB 1.211 33.013 31.823 -0.034 0.000 0.985 126 V HN 0.400 nan 8.190 nan 0.000 0.436 127 Y N 2.587 122.904 120.300 0.029 0.000 2.383 127 Y HA 0.466 5.014 4.550 -0.004 0.000 0.344 127 Y C 0.844 176.762 175.900 0.030 0.000 0.986 127 Y CA 0.247 58.364 58.100 0.029 0.000 1.175 127 Y CB 1.702 40.176 38.460 0.025 0.000 1.152 127 Y HN 0.631 nan 8.280 nan 0.000 0.511 128 S N 2.790 118.593 115.700 0.171 0.000 2.565 128 S HA 0.310 4.778 4.470 -0.003 0.000 0.290 128 S C -0.506 174.171 174.600 0.128 0.000 1.150 128 S CA -0.898 57.378 58.200 0.127 0.000 1.058 128 S CB 0.587 63.850 63.200 0.106 0.000 1.032 128 S HN 0.685 nan 8.310 nan 0.000 0.510 129 E N 3.148 123.403 120.200 0.093 0.000 2.415 129 E HA 0.129 4.477 4.350 -0.003 0.000 0.263 129 E C -2.237 174.406 176.600 0.071 0.000 0.995 129 E CA -1.475 54.968 56.400 0.072 0.000 0.915 129 E CB 0.255 29.985 29.700 0.051 0.000 0.951 129 E HN 0.378 nan 8.360 nan 0.000 0.449 130 P HA -0.029 nan 4.420 nan 0.000 0.252 130 P C -0.367 176.961 177.300 0.048 0.000 1.635 130 P CA 0.598 63.735 63.100 0.062 0.000 1.206 130 P CB 0.128 31.861 31.700 0.054 0.000 1.911 131 S N 1.906 117.635 115.700 0.049 0.000 3.025 131 S HA 0.148 4.616 4.470 -0.003 0.000 0.251 131 S C 0.689 175.310 174.600 0.035 0.000 0.954 131 S CA -0.025 58.197 58.200 0.038 0.000 1.092 131 S CB -0.495 62.725 63.200 0.034 0.000 1.079 131 S HN 0.323 nan 8.310 nan 0.000 0.543 132 D N 1.659 122.082 120.400 0.038 0.000 4.539 132 D HA -0.244 4.394 4.640 -0.003 0.000 0.229 132 D C 0.887 177.201 176.300 0.022 0.000 0.808 132 D CA 2.133 56.148 54.000 0.026 0.000 1.904 132 D CB -1.079 39.731 40.800 0.017 0.000 1.096 132 D HN 0.391 nan 8.370 nan 0.000 0.404 133 E N 0.028 120.239 120.200 0.019 0.000 2.482 133 E HA -0.005 4.343 4.350 -0.003 0.000 0.196 133 E C 1.728 178.349 176.600 0.035 0.000 1.047 133 E CA 1.000 57.410 56.400 0.018 0.000 0.869 133 E CB -0.250 29.457 29.700 0.012 0.000 0.836 133 E HN 0.353 nan 8.360 nan 0.000 0.520 134 S N 0.236 115.963 115.700 0.044 0.000 2.402 134 S HA -0.081 4.387 4.470 -0.003 0.000 0.229 134 S C 1.767 176.414 174.600 0.078 0.000 1.021 134 S CA 0.641 58.873 58.200 0.054 0.000 0.974 134 S CB 0.052 63.284 63.200 0.053 0.000 0.800 134 S HN 0.249 nan 8.310 nan 0.000 0.484 135 R N 0.504 121.067 120.500 0.105 0.000 2.189 135 R HA 0.111 4.449 4.340 -0.003 0.000 0.218 135 R C 2.231 178.684 176.300 0.255 0.000 1.074 135 R CA 0.830 57.040 56.100 0.184 0.000 0.991 135 R CB -0.141 30.307 30.300 0.247 0.000 0.883 135 R HN 0.377 nan 8.270 nan 0.000 0.457 136 E N 1.101 121.398 120.200 0.160 0.000 2.107 136 E HA -0.108 4.240 4.350 -0.003 0.000 0.191 136 E C 1.198 177.862 176.600 0.107 0.000 0.982 136 E CA 1.060 57.549 56.400 0.148 0.000 0.809 136 E CB 0.097 29.835 29.700 0.063 0.000 0.756 136 E HN 0.225 nan 8.360 nan 0.000 0.459 137 N N -0.080 118.664 118.700 0.073 0.000 2.188 137 N HA -0.115 4.623 4.740 -0.003 0.000 0.184 137 N C 1.908 177.439 175.510 0.035 0.000 1.018 137 N CA 1.026 54.103 53.050 0.045 0.000 0.858 137 N CB -0.261 38.246 38.487 0.035 0.000 0.989 137 N HN -0.006 nan 8.380 nan 0.000 0.426 138 V N 0.824 120.764 119.914 0.044 0.000 2.358 138 V HA -0.107 4.011 4.120 -0.003 0.000 0.246 138 V C 2.308 178.394 176.094 -0.014 0.000 1.047 138 V CA 1.688 63.997 62.300 0.016 0.000 1.035 138 V CB -1.094 30.744 31.823 0.025 0.000 0.658 138 V HN 0.290 nan 8.190 nan 0.000 0.452 139 A N -0.666 122.160 122.820 0.009 0.000 1.933 139 A HA -0.294 4.024 4.320 -0.003 0.000 0.218 139 A C 2.267 179.841 177.584 -0.016 0.000 1.175 139 A CA 2.024 54.044 52.037 -0.029 0.000 0.628 139 A CB -0.531 18.477 19.000 0.013 0.000 0.814 139 A HN 0.585 nan 8.150 nan 0.000 0.444 140 Q N -0.957 118.853 119.800 0.017 0.000 2.224 140 Q HA -0.147 4.191 4.340 -0.003 0.000 0.203 140 Q C 2.330 178.316 176.000 -0.023 0.000 0.970 140 Q CA 0.960 56.767 55.803 0.006 0.000 0.865 140 Q CB -0.080 28.671 28.738 0.021 0.000 0.922 140 Q HN 0.564 nan 8.270 nan 0.000 0.445 141 R N 0.564 121.043 120.500 -0.034 0.000 2.090 141 R HA -0.087 4.251 4.340 -0.003 0.000 0.228 141 R C 1.997 178.238 176.300 -0.098 0.000 1.110 141 R CA 0.827 56.897 56.100 -0.050 0.000 0.973 141 R CB -0.185 30.092 30.300 -0.038 0.000 0.869 141 R HN 0.323 nan 8.270 nan 0.000 0.440 142 I N 1.030 121.511 120.570 -0.148 0.000 2.179 142 I HA -0.270 3.898 4.170 -0.003 0.000 0.242 142 I C 2.475 178.451 176.117 -0.235 0.000 1.088 142 I CA 1.222 62.353 61.300 -0.282 0.000 1.357 142 I CB -1.021 36.734 38.000 -0.408 0.000 1.051 142 I HN 0.116 nan 8.210 nan 0.000 0.409 143 I N 0.414 120.900 120.570 -0.139 0.000 2.286 143 I HA -0.299 3.870 4.170 -0.003 0.000 0.248 143 I C 2.672 178.753 176.117 -0.059 0.000 1.115 143 I CA 1.112 62.364 61.300 -0.079 0.000 1.392 143 I CB -0.339 37.642 38.000 -0.032 0.000 1.065 143 I HN 0.230 nan 8.210 nan 0.000 0.418 144 Q N 1.020 120.786 119.800 -0.057 0.000 2.084 144 Q HA -0.208 4.130 4.340 -0.003 0.000 0.202 144 Q C 2.004 177.978 176.000 -0.043 0.000 0.978 144 Q CA 1.744 57.523 55.803 -0.039 0.000 0.844 144 Q CB -0.029 28.690 28.738 -0.032 0.000 0.898 144 Q HN 0.487 nan 8.270 nan 0.000 0.426 145 E N -1.310 118.850 120.200 -0.066 0.000 2.072 145 E HA -0.104 4.244 4.350 -0.003 0.000 0.190 145 E C 1.787 178.359 176.600 -0.047 0.000 0.982 145 E CA 1.557 57.922 56.400 -0.058 0.000 0.803 145 E CB 0.020 29.673 29.700 -0.079 0.000 0.755 145 E HN 0.556 nan 8.360 nan 0.000 0.453 146 T N -2.000 112.512 114.554 -0.069 0.000 3.054 146 T HA 0.026 4.374 4.350 -0.003 0.000 0.259 146 T C 0.519 175.216 174.700 -0.005 0.000 1.092 146 T CA 0.367 62.450 62.100 -0.028 0.000 1.121 146 T CB -0.031 68.817 68.868 -0.034 0.000 0.912 146 T HN 0.133 nan 8.240 nan 0.000 0.489 147 E N 0.720 120.910 120.200 -0.016 0.000 2.637 147 E HA -0.142 4.206 4.350 -0.003 0.000 0.265 147 E C 0.651 177.255 176.600 0.007 0.000 1.073 147 E CA -0.010 56.388 56.400 -0.003 0.000 0.778 147 E CB -1.780 27.921 29.700 0.002 0.000 1.362 147 E HN 0.772 nan 8.360 nan 0.000 0.413 148 G N -0.222 108.583 108.800 0.008 0.000 2.630 148 G HA2 0.670 4.628 3.960 -0.003 0.000 0.223 148 G HA3 0.670 4.628 3.960 -0.003 0.000 0.223 148 G C -0.192 174.724 174.900 0.027 0.000 1.434 148 G CA -0.597 44.519 45.100 0.027 0.000 1.057 148 G HN 0.055 nan 8.290 nan 0.000 0.570 149 I N -0.681 119.914 120.570 0.041 0.000 2.608 149 I HA 0.349 4.517 4.170 -0.003 0.000 0.295 149 I C -0.434 175.721 176.117 0.063 0.000 1.049 149 I CA -0.453 60.875 61.300 0.047 0.000 1.063 149 I CB 2.388 40.416 38.000 0.047 0.000 1.248 149 I HN 0.235 nan 8.210 nan 0.000 0.424 150 L N 6.180 127.450 121.223 0.078 0.000 2.305 150 L HA 0.542 4.880 4.340 -0.003 0.000 0.281 150 L C -1.064 175.892 176.870 0.143 0.000 1.085 150 L CA -0.526 54.385 54.840 0.119 0.000 0.813 150 L CB 0.986 43.137 42.059 0.153 0.000 1.157 150 L HN 0.308 nan 8.230 nan 0.000 0.436 151 V N 4.510 124.517 119.914 0.155 0.000 2.349 151 V HA 0.365 4.483 4.120 -0.003 0.000 0.284 151 V C -0.090 176.133 176.094 0.215 0.000 1.014 151 V CA -0.726 61.681 62.300 0.179 0.000 0.826 151 V CB 1.060 32.970 31.823 0.145 0.000 1.009 151 V HN 0.653 nan 8.190 nan 0.000 0.431 152 H N 4.424 123.566 119.070 0.119 0.000 2.525 152 H HA 0.381 4.935 4.556 -0.004 0.000 0.340 152 H C -2.296 172.957 175.328 -0.125 0.000 1.168 152 H CA -1.851 54.225 56.048 0.047 0.000 1.247 152 H CB 2.434 32.212 29.762 0.025 0.000 1.568 152 H HN 0.348 nan 8.280 nan 0.000 0.536 153 P HA -0.123 nan 4.420 nan 0.000 0.257 153 P C -0.313 176.886 177.300 -0.168 0.000 1.162 153 P CA 0.847 63.577 63.100 -0.616 0.000 0.762 153 P CB 0.266 31.754 31.700 -0.353 0.000 0.753 154 N N 2.515 121.163 118.700 -0.087 0.000 2.321 154 N HA 0.300 5.038 4.740 -0.003 0.000 0.290 154 N C -0.568 174.983 175.510 0.069 0.000 1.212 154 N CA -0.514 52.558 53.050 0.038 0.000 0.767 154 N CB 1.576 40.118 38.487 0.092 0.000 1.494 154 N HN 0.081 nan 8.380 nan 0.000 0.479 155 Q N 0.051 119.895 119.800 0.074 0.000 2.158 155 Q HA 0.167 4.505 4.340 -0.003 0.000 0.306 155 Q C -0.781 175.268 176.000 0.081 0.000 0.878 155 Q CA -0.341 55.514 55.803 0.086 0.000 1.136 155 Q CB 0.451 29.242 28.738 0.088 0.000 1.253 155 Q HN 0.614 nan 8.270 nan 0.000 0.441 156 E N -0.739 119.509 120.200 0.078 0.000 2.418 156 E HA 0.021 4.369 4.350 -0.003 0.000 0.261 156 E C -1.702 174.939 176.600 0.070 0.000 1.070 156 E CA -1.421 55.021 56.400 0.070 0.000 0.931 156 E CB 0.605 30.345 29.700 0.067 0.000 0.954 156 E HN -0.110 nan 8.360 nan 0.000 0.439 157 P HA -0.332 nan 4.420 nan 0.000 0.217 157 P C 1.203 178.537 177.300 0.056 0.000 1.158 157 P CA 2.575 65.710 63.100 0.059 0.000 0.887 157 P CB -0.103 31.628 31.700 0.052 0.000 0.792 158 A N -1.120 121.731 122.820 0.051 0.000 1.972 158 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 158 A C 2.366 179.984 177.584 0.058 0.000 1.169 158 A CA 1.756 53.821 52.037 0.046 0.000 0.635 158 A CB -1.571 17.452 19.000 0.039 0.000 0.810 158 A HN 0.079 nan 8.150 nan 0.000 0.446 159 V N 0.150 120.108 119.914 0.073 0.000 2.379 159 V HA -0.225 3.893 4.120 -0.003 0.000 0.245 159 V C 2.398 178.555 176.094 0.105 0.000 1.044 159 V CA 1.886 64.243 62.300 0.094 0.000 1.036 159 V CB -0.600 31.291 31.823 0.113 0.000 0.664 159 V HN 0.584 nan 8.190 nan 0.000 0.453 160 I N 0.620 121.245 120.570 0.092 0.000 2.179 160 I HA -0.228 3.940 4.170 -0.003 0.000 0.242 160 I C 2.687 178.847 176.117 0.071 0.000 1.088 160 I CA 1.547 62.897 61.300 0.085 0.000 1.357 160 I CB -0.676 37.365 38.000 0.069 0.000 1.051 160 I HN 0.279 nan 8.210 nan 0.000 0.409 161 A N 1.135 123.990 122.820 0.059 0.000 1.902 161 A HA -0.122 4.196 4.320 -0.003 0.000 0.217 161 A C 2.461 180.077 177.584 0.053 0.000 1.181 161 A CA 1.908 53.972 52.037 0.045 0.000 0.623 161 A CB -1.469 17.549 19.000 0.029 0.000 0.818 161 A HN 0.465 nan 8.150 nan 0.000 0.443 162 G N -1.171 107.667 108.800 0.064 0.000 2.440 162 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.218 162 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.218 162 G C 1.569 176.530 174.900 0.103 0.000 1.154 162 G CA 1.280 46.423 45.100 0.072 0.000 0.767 162 G HN 0.499 nan 8.290 nan 0.000 0.552 163 Q N 0.269 120.146 119.800 0.128 0.000 2.167 163 Q HA 0.060 4.398 4.340 -0.003 0.000 0.202 163 Q C 2.678 178.724 176.000 0.078 0.000 0.970 163 Q CA 1.261 57.152 55.803 0.146 0.000 0.855 163 Q CB -0.790 28.047 28.738 0.165 0.000 0.911 163 Q HN 0.400 nan 8.270 nan 0.000 0.438 164 G N -0.447 108.392 108.800 0.065 0.000 2.479 164 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.220 164 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.220 164 G C 1.412 176.354 174.900 0.071 0.000 1.115 164 G CA 1.451 46.583 45.100 0.053 0.000 0.757 164 G HN 0.541 nan 8.290 nan 0.000 0.560 165 T N -0.408 114.203 114.554 0.095 0.000 2.929 165 T HA -0.016 4.332 4.350 -0.003 0.000 0.271 165 T C 2.298 177.078 174.700 0.133 0.000 1.085 165 T CA 0.872 63.060 62.100 0.147 0.000 1.125 165 T CB -0.257 68.719 68.868 0.179 0.000 0.874 165 T HN 0.299 nan 8.240 nan 0.000 0.494 166 I N 1.904 122.528 120.570 0.091 0.000 2.208 166 I HA -0.181 3.987 4.170 -0.003 0.000 0.245 166 I C 3.181 179.327 176.117 0.048 0.000 1.097 166 I CA 1.435 62.774 61.300 0.065 0.000 1.363 166 I CB -0.621 37.388 38.000 0.015 0.000 1.051 166 I HN 0.366 nan 8.210 nan 0.000 0.413 167 A N 0.670 123.511 122.820 0.036 0.000 1.930 167 A HA -0.119 4.199 4.320 -0.003 0.000 0.217 167 A C 2.306 179.910 177.584 0.034 0.000 1.175 167 A CA 1.206 53.256 52.037 0.022 0.000 0.627 167 A CB -0.742 18.268 19.000 0.017 0.000 0.815 167 A HN 0.378 nan 8.150 nan 0.000 0.443 168 L N -0.691 120.567 121.223 0.059 0.000 2.046 168 L HA -0.230 4.108 4.340 -0.003 0.000 0.208 168 L C 2.615 179.500 176.870 0.025 0.000 1.077 168 L CA 1.795 56.657 54.840 0.037 0.000 0.747 168 L CB -0.550 41.503 42.059 -0.010 0.000 0.896 168 L HN 0.494 nan 8.230 nan 0.000 0.432 169 E N -0.626 119.614 120.200 0.068 0.000 2.072 169 E HA -0.165 4.183 4.350 -0.003 0.000 0.190 169 E C 2.288 178.910 176.600 0.037 0.000 0.982 169 E CA 1.021 57.466 56.400 0.075 0.000 0.803 169 E CB -0.095 29.674 29.700 0.116 0.000 0.755 169 E HN 0.204 nan 8.360 nan 0.000 0.453 170 V N 1.707 121.636 119.914 0.024 0.000 2.324 170 V HA -0.277 3.841 4.120 -0.003 0.000 0.250 170 V C 2.307 178.374 176.094 -0.045 0.000 1.060 170 V CA 1.573 63.866 62.300 -0.011 0.000 1.042 170 V CB -0.406 31.406 31.823 -0.018 0.000 0.650 170 V HN 0.278 nan 8.190 nan 0.000 0.450 171 L N 0.008 121.210 121.223 -0.035 0.000 2.083 171 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 171 L C 2.373 179.214 176.870 -0.049 0.000 1.083 171 L CA 1.360 56.170 54.840 -0.051 0.000 0.752 171 L CB -0.582 41.454 42.059 -0.038 0.000 0.899 171 L HN 0.407 nan 8.230 nan 0.000 0.433 172 N N -0.470 118.214 118.700 -0.027 0.000 2.300 172 N HA -0.135 4.603 4.740 -0.003 0.000 0.179 172 N C 1.813 177.310 175.510 -0.022 0.000 1.016 172 N CA 0.962 54.001 53.050 -0.019 0.000 0.876 172 N CB 0.001 38.487 38.487 -0.001 0.000 0.979 172 N HN 0.473 nan 8.380 nan 0.000 0.432 173 Q N -0.128 119.658 119.800 -0.023 0.000 2.163 173 Q HA 0.117 4.455 4.340 -0.003 0.000 0.198 173 Q C -0.092 175.858 176.000 -0.082 0.000 0.954 173 Q CA 0.652 56.443 55.803 -0.020 0.000 0.851 173 Q CB 0.786 29.533 28.738 0.015 0.000 0.928 173 Q HN 0.036 nan 8.270 nan 0.000 0.459 174 V N 1.342 121.162 119.914 -0.157 0.000 2.383 174 V HA 0.160 4.278 4.120 -0.003 0.000 0.261 174 V C -2.265 173.685 176.094 -0.240 0.000 0.987 174 V CA -0.945 61.166 62.300 -0.316 0.000 0.853 174 V CB 1.110 32.564 31.823 -0.615 0.000 1.095 174 V HN 0.015 nan 8.190 nan 0.000 0.461 175 P HA -0.014 nan 4.420 nan 0.000 0.222 175 P C 1.281 178.509 177.300 -0.119 0.000 1.147 175 P CA 1.074 64.106 63.100 -0.113 0.000 0.790 175 P CB 0.306 31.961 31.700 -0.076 0.000 0.780 176 L N -1.398 119.734 121.223 -0.151 0.000 2.629 176 L HA 0.099 4.437 4.340 -0.003 0.000 0.230 176 L C 0.777 177.566 176.870 -0.136 0.000 1.151 176 L CA -0.454 54.315 54.840 -0.118 0.000 0.924 176 L CB -0.089 41.921 42.059 -0.081 0.000 1.137 176 L HN -0.154 nan 8.230 nan 0.000 0.457 177 V N 1.172 120.970 119.914 -0.193 0.000 2.617 177 V HA -0.130 3.988 4.120 -0.003 0.000 0.304 177 V C 0.964 177.010 176.094 -0.079 0.000 1.040 177 V CA 0.807 63.008 62.300 -0.164 0.000 1.149 177 V CB 0.785 32.500 31.823 -0.181 0.000 0.914 177 V HN 0.320 nan 8.190 nan 0.000 0.487 178 D N 4.890 125.273 120.400 -0.029 0.000 2.355 178 D HA 0.337 4.975 4.640 -0.003 0.000 0.206 178 D C 0.333 176.628 176.300 -0.008 0.000 1.010 178 D CA 1.131 55.127 54.000 -0.008 0.000 0.875 178 D CB 1.000 41.819 40.800 0.030 0.000 0.966 178 D HN 0.728 nan 8.370 nan 0.000 0.512 179 A N 0.364 123.190 122.820 0.010 0.000 2.566 179 A HA 0.548 4.866 4.320 -0.003 0.000 0.297 179 A C -1.786 175.810 177.584 0.019 0.000 1.059 179 A CA -0.575 51.467 52.037 0.007 0.000 0.691 179 A CB 1.069 20.174 19.000 0.174 0.000 1.282 179 A HN 0.006 nan 8.150 nan 0.000 0.401 180 L N 1.254 122.465 121.223 -0.020 0.000 2.317 180 L HA 0.681 5.019 4.340 -0.003 0.000 0.281 180 L C -0.451 176.465 176.870 0.075 0.000 1.024 180 L CA -0.477 54.365 54.840 0.004 0.000 0.810 180 L CB 2.018 44.057 42.059 -0.034 0.000 1.240 180 L HN 0.474 nan 8.230 nan 0.000 0.427 181 V N 4.044 123.998 119.914 0.067 0.000 2.409 181 V HA 0.604 4.723 4.120 -0.003 0.000 0.291 181 V C -0.596 175.520 176.094 0.036 0.000 1.020 181 V CA -0.644 61.717 62.300 0.101 0.000 0.848 181 V CB 1.930 33.766 31.823 0.022 0.000 0.990 181 V HN 0.428 nan 8.190 nan 0.000 0.430 182 V N 6.847 126.798 119.914 0.062 0.000 2.577 182 V HA 0.456 4.574 4.120 -0.003 0.000 0.303 182 V C -2.561 173.556 176.094 0.037 0.000 1.042 182 V CA -2.175 60.131 62.300 0.010 0.000 0.872 182 V CB 2.282 34.094 31.823 -0.019 0.000 0.998 182 V HN 0.674 nan 8.190 nan 0.000 0.423 183 P HA 0.207 nan 4.420 nan 0.000 0.271 183 P C -0.870 176.463 177.300 0.056 0.000 1.218 183 P CA 0.004 63.133 63.100 0.049 0.000 0.780 183 P CB 1.068 32.799 31.700 0.052 0.000 0.901 184 V N 3.008 122.974 119.914 0.087 0.000 2.444 184 V HA 0.696 4.814 4.120 -0.003 0.000 0.294 184 V C 0.389 176.547 176.094 0.108 0.000 1.022 184 V CA 0.163 62.521 62.300 0.097 0.000 0.850 184 V CB 1.152 33.041 31.823 0.110 0.000 0.992 184 V HN 0.723 nan 8.190 nan 0.000 0.426 185 G N 4.359 113.230 108.800 0.117 0.000 2.487 185 G HA2 0.292 4.250 3.960 -0.003 0.000 0.212 185 G HA3 0.292 4.250 3.960 -0.003 0.000 0.212 185 G C 1.114 176.077 174.900 0.105 0.000 1.988 185 G CA 0.507 45.674 45.100 0.112 0.000 0.724 185 G HN 1.063 nan 8.290 nan 0.000 0.755 186 G N -0.339 108.527 108.800 0.111 0.000 2.650 186 G HA2 0.354 4.312 3.960 -0.003 0.000 0.214 186 G HA3 0.354 4.312 3.960 -0.003 0.000 0.214 186 G C 1.317 176.284 174.900 0.112 0.000 1.136 186 G CA 1.087 46.247 45.100 0.100 0.000 0.789 186 G HN 1.847 nan 8.290 nan 0.000 0.536 187 G N -1.047 107.824 108.800 0.118 0.000 2.175 187 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.244 187 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.244 187 G C 1.376 176.333 174.900 0.094 0.000 0.982 187 G CA 0.781 45.945 45.100 0.107 0.000 0.641 187 G HN 1.025 nan 8.290 nan 0.000 0.527 188 G N 0.367 109.239 108.800 0.119 0.000 2.440 188 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.218 188 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.218 188 G C 1.665 176.623 174.900 0.096 0.000 1.154 188 G CA 1.994 47.167 45.100 0.122 0.000 0.767 188 G HN 0.753 nan 8.290 nan 0.000 0.552 189 M N 0.039 119.685 119.600 0.078 0.000 2.064 189 M HA -0.004 4.475 4.480 -0.003 0.000 0.260 189 M C 2.511 178.767 176.300 -0.073 0.000 1.073 189 M CA 1.665 56.918 55.300 -0.079 0.000 1.124 189 M CB -0.318 32.026 32.600 -0.426 0.000 1.326 189 M HN 0.060 nan 8.290 nan 0.000 0.410 190 V N 0.761 120.648 119.914 -0.045 0.000 2.407 190 V HA -0.221 3.897 4.120 -0.003 0.000 0.248 190 V C 2.392 178.470 176.094 -0.026 0.000 1.055 190 V CA 2.136 64.419 62.300 -0.027 0.000 1.049 190 V CB -0.806 31.024 31.823 0.012 0.000 0.662 190 V HN 0.647 nan 8.190 nan 0.000 0.455 191 A N -0.149 122.664 122.820 -0.011 0.000 1.898 191 A HA -0.012 4.306 4.320 -0.003 0.000 0.216 191 A C 2.366 179.927 177.584 -0.039 0.000 1.181 191 A CA 1.815 53.831 52.037 -0.034 0.000 0.620 191 A CB -1.351 17.645 19.000 -0.006 0.000 0.819 191 A HN 0.618 nan 8.150 nan 0.000 0.442 192 G N -0.055 108.742 108.800 -0.006 0.000 2.418 192 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.217 192 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.217 192 G C 1.537 176.437 174.900 0.001 0.000 1.158 192 G CA 1.081 46.186 45.100 0.009 0.000 0.771 192 G HN 0.457 nan 8.290 nan 0.000 0.545 193 I N 1.374 121.933 120.570 -0.019 0.000 2.226 193 I HA -0.199 3.970 4.170 -0.003 0.000 0.245 193 I C 3.300 179.394 176.117 -0.039 0.000 1.100 193 I CA 1.007 62.291 61.300 -0.025 0.000 1.374 193 I CB -0.185 37.788 38.000 -0.046 0.000 1.057 193 I HN 0.252 nan 8.210 nan 0.000 0.413 194 A N 1.076 123.859 122.820 -0.062 0.000 1.877 194 A HA -0.189 4.129 4.320 -0.003 0.000 0.216 194 A C 2.282 179.803 177.584 -0.105 0.000 1.186 194 A CA 1.426 53.405 52.037 -0.097 0.000 0.620 194 A CB -0.667 18.258 19.000 -0.124 0.000 0.822 194 A HN 0.313 nan 8.150 nan 0.000 0.443 195 I N 0.199 120.710 120.570 -0.097 0.000 2.208 195 I HA -0.210 3.958 4.170 -0.003 0.000 0.245 195 I C 2.544 178.671 176.117 0.017 0.000 1.097 195 I CA 2.179 63.439 61.300 -0.067 0.000 1.363 195 I CB -1.815 36.166 38.000 -0.033 0.000 1.051 195 I HN 0.301 nan 8.210 nan 0.000 0.413 196 T N 1.577 116.167 114.554 0.061 0.000 2.701 196 T HA -0.085 4.263 4.350 -0.003 0.000 0.263 196 T C 2.074 176.777 174.700 0.005 0.000 1.040 196 T CA 1.021 63.203 62.100 0.138 0.000 1.147 196 T CB -0.101 68.852 68.868 0.141 0.000 0.865 196 T HN 0.051 nan 8.240 nan 0.000 0.426 197 I N 1.340 121.890 120.570 -0.033 0.000 2.179 197 I HA -0.103 4.065 4.170 -0.003 0.000 0.242 197 I C 2.313 178.367 176.117 -0.106 0.000 1.088 197 I CA 1.454 62.710 61.300 -0.074 0.000 1.357 197 I CB -0.891 37.062 38.000 -0.079 0.000 1.051 197 I HN 0.186 nan 8.210 nan 0.000 0.409 198 K N 0.148 120.484 120.400 -0.106 0.000 2.288 198 K HA -0.028 4.290 4.320 -0.003 0.000 0.201 198 K C 1.973 178.498 176.600 -0.126 0.000 1.048 198 K CA 0.882 57.102 56.287 -0.113 0.000 0.956 198 K CB -0.447 31.987 32.500 -0.111 0.000 0.746 198 K HN 0.357 nan 8.250 nan 0.000 0.461 199 T N 1.752 116.211 114.554 -0.158 0.000 2.809 199 T HA 0.028 4.376 4.350 -0.003 0.000 0.260 199 T C 2.084 176.586 174.700 -0.330 0.000 1.039 199 T CA 0.750 62.703 62.100 -0.246 0.000 1.141 199 T CB -0.038 68.625 68.868 -0.341 0.000 0.869 199 T HN 0.057 nan 8.240 nan 0.000 0.437 200 L N -0.231 120.779 121.223 -0.356 0.000 2.068 200 L HA 0.141 4.479 4.340 -0.003 0.000 0.204 200 L C 0.850 177.608 176.870 -0.187 0.000 1.076 200 L CA 1.002 55.652 54.840 -0.318 0.000 0.753 200 L CB 0.032 41.923 42.059 -0.280 0.000 0.910 200 L HN 0.031 nan 8.230 nan 0.000 0.439 201 K N 0.056 120.368 120.400 -0.147 0.000 2.701 201 K HA 0.222 4.540 4.320 -0.003 0.000 0.212 201 K C -2.079 174.459 176.600 -0.103 0.000 1.035 201 K CA -1.236 54.984 56.287 -0.111 0.000 1.048 201 K CB 1.723 34.166 32.500 -0.096 0.000 1.234 201 K HN -0.144 nan 8.250 nan 0.000 0.540 202 P HA -0.145 nan 4.420 nan 0.000 0.230 202 P C 1.039 178.291 177.300 -0.081 0.000 1.158 202 P CA 1.013 64.060 63.100 -0.089 0.000 0.769 202 P CB 0.284 31.937 31.700 -0.079 0.000 0.807 203 S N -1.508 114.148 115.700 -0.074 0.000 2.496 203 S HA 0.034 4.502 4.470 -0.003 0.000 0.224 203 S C 0.946 175.500 174.600 -0.075 0.000 0.996 203 S CA -0.114 58.047 58.200 -0.065 0.000 0.927 203 S CB -1.080 62.089 63.200 -0.052 0.000 0.774 203 S HN -0.106 nan 8.310 nan 0.000 0.524 204 V N 3.743 123.605 119.914 -0.088 0.000 2.572 204 V HA 0.220 4.338 4.120 -0.003 0.000 0.291 204 V C 0.263 176.269 176.094 -0.147 0.000 1.039 204 V CA -0.397 61.843 62.300 -0.101 0.000 1.055 204 V CB 0.512 32.277 31.823 -0.096 0.000 0.969 204 V HN 0.345 nan 8.190 nan 0.000 0.482 205 K N 3.761 124.043 120.400 -0.198 0.000 2.185 205 K HA 0.524 4.842 4.320 -0.003 0.000 0.271 205 K C -0.680 175.661 176.600 -0.432 0.000 1.013 205 K CA -0.464 55.588 56.287 -0.391 0.000 0.943 205 K CB 1.666 33.795 32.500 -0.618 0.000 0.998 205 K HN 0.381 nan 8.250 nan 0.000 0.468 206 V N 3.832 123.473 119.914 -0.454 0.000 2.376 206 V HA 0.248 4.366 4.120 -0.003 0.000 0.287 206 V C -1.256 174.698 176.094 -0.233 0.000 1.015 206 V CA -0.882 61.253 62.300 -0.274 0.000 0.834 206 V CB 0.373 32.109 31.823 -0.144 0.000 1.001 206 V HN 0.506 nan 8.190 nan 0.000 0.428 207 Y N 2.617 123.002 120.300 0.141 0.000 2.352 207 Y HA 0.758 5.306 4.550 -0.003 0.000 0.339 207 Y C 0.539 176.564 175.900 0.209 0.000 0.992 207 Y CA -0.897 57.355 58.100 0.253 0.000 1.100 207 Y CB 1.811 40.548 38.460 0.461 0.000 1.192 207 Y HN 0.682 nan 8.280 nan 0.000 0.458 208 A N 2.090 125.136 122.820 0.377 0.000 2.304 208 A HA 0.852 5.170 4.320 -0.003 0.000 0.301 208 A C -0.529 177.243 177.584 0.313 0.000 1.132 208 A CA -0.311 51.882 52.037 0.261 0.000 0.819 208 A CB 0.223 19.339 19.000 0.193 0.000 1.094 208 A HN 0.844 nan 8.150 nan 0.000 0.492 209 A N 1.762 124.712 122.820 0.216 0.000 2.330 209 A HA 0.709 5.027 4.320 -0.003 0.000 0.313 209 A C -0.451 177.217 177.584 0.139 0.000 1.124 209 A CA -0.413 51.738 52.037 0.190 0.000 0.774 209 A CB 0.868 19.935 19.000 0.113 0.000 1.198 209 A HN 0.875 nan 8.150 nan 0.000 0.465 210 E N 2.766 123.046 120.200 0.134 0.000 2.308 210 E HA 0.511 4.859 4.350 -0.003 0.000 0.275 210 E C -2.947 173.693 176.600 0.066 0.000 0.890 210 E CA -2.283 54.179 56.400 0.103 0.000 0.754 210 E CB 2.614 32.389 29.700 0.125 0.000 1.207 210 E HN 0.364 nan 8.360 nan 0.000 0.426 211 P HA -0.010 nan 4.420 nan 0.000 0.268 211 P C 0.394 177.705 177.300 0.017 0.000 1.204 211 P CA 0.123 63.242 63.100 0.032 0.000 0.768 211 P CB 0.914 32.636 31.700 0.037 0.000 0.842 212 S N 1.890 117.584 115.700 -0.009 0.000 2.447 212 S HA -0.153 4.315 4.470 -0.003 0.000 0.233 212 S C 1.292 175.889 174.600 -0.005 0.000 1.006 212 S CA 1.077 59.256 58.200 -0.035 0.000 0.957 212 S CB -0.932 62.231 63.200 -0.062 0.000 0.773 212 S HN 0.323 nan 8.310 nan 0.000 0.507 213 N N 2.189 120.894 118.700 0.010 0.000 2.571 213 N HA 0.273 5.012 4.740 -0.003 0.000 0.189 213 N C 0.369 175.900 175.510 0.034 0.000 1.154 213 N CA 0.849 53.912 53.050 0.022 0.000 0.907 213 N CB 0.133 38.635 38.487 0.023 0.000 0.977 213 N HN 0.646 nan 8.380 nan 0.000 0.449 214 A N 0.537 123.380 122.820 0.039 0.000 3.106 214 A HA 0.125 4.443 4.320 -0.003 0.000 0.227 214 A C -0.352 177.270 177.584 0.062 0.000 0.920 214 A CA -0.592 51.475 52.037 0.050 0.000 1.088 214 A CB -0.161 18.871 19.000 0.053 0.000 1.233 214 A HN 0.118 nan 8.150 nan 0.000 0.503 215 D N 0.166 120.605 120.400 0.066 0.000 2.538 215 D HA -0.051 4.587 4.640 -0.003 0.000 0.234 215 D C 0.643 177.023 176.300 0.134 0.000 1.191 215 D CA 0.303 54.365 54.000 0.103 0.000 0.828 215 D CB -0.214 40.636 40.800 0.082 0.000 0.981 215 D HN 0.576 nan 8.370 nan 0.000 0.490 216 D N -0.551 119.901 120.400 0.086 0.000 2.149 216 D HA -0.254 4.384 4.640 -0.003 0.000 0.198 216 D C 1.655 177.992 176.300 0.060 0.000 0.990 216 D CA 0.517 54.547 54.000 0.051 0.000 0.839 216 D CB -0.765 40.049 40.800 0.022 0.000 0.948 216 D HN 0.335 nan 8.370 nan 0.000 0.460 217 C N -0.160 119.207 119.300 0.111 0.000 2.446 217 C HA -0.129 4.329 4.460 -0.003 0.000 0.277 217 C C 2.640 177.729 174.990 0.165 0.000 1.275 217 C CA 0.522 59.626 59.018 0.145 0.000 1.727 217 C CB -1.690 26.148 27.740 0.163 0.000 2.010 217 C HN 0.411 nan 8.230 nan 0.000 0.486 218 Y N 1.355 121.690 120.300 0.059 0.000 2.145 218 Y HA -0.174 4.374 4.550 -0.003 0.000 0.286 218 Y C 2.553 178.470 175.900 0.028 0.000 1.145 218 Y CA 2.106 60.232 58.100 0.042 0.000 1.148 218 Y CB -0.472 38.005 38.460 0.028 0.000 0.981 218 Y HN 0.329 nan 8.280 nan 0.000 0.507 219 Q N -0.144 119.687 119.800 0.053 0.000 2.119 219 Q HA -0.139 4.199 4.340 -0.003 0.000 0.201 219 Q C 2.448 178.373 176.000 -0.125 0.000 0.972 219 Q CA 1.570 57.341 55.803 -0.054 0.000 0.847 219 Q CB -0.577 28.177 28.738 0.027 0.000 0.903 219 Q HN 0.469 nan 8.270 nan 0.000 0.433 220 S N 1.139 116.770 115.700 -0.116 0.000 2.353 220 S HA -0.116 4.352 4.470 -0.003 0.000 0.222 220 S C 1.831 176.399 174.600 -0.053 0.000 1.035 220 S CA 1.049 59.098 58.200 -0.252 0.000 1.025 220 S CB -0.029 62.956 63.200 -0.357 0.000 0.902 220 S HN 0.268 nan 8.310 nan 0.000 0.440 221 K N 1.172 121.645 120.400 0.122 0.000 2.057 221 K HA 0.009 4.327 4.320 -0.003 0.000 0.207 221 K C 2.141 178.739 176.600 -0.002 0.000 1.049 221 K CA 0.751 57.141 56.287 0.171 0.000 0.931 221 K CB -0.814 31.725 32.500 0.066 0.000 0.714 221 K HN 0.334 nan 8.250 nan 0.000 0.440 222 L N 1.480 122.592 121.223 -0.185 0.000 1.970 222 L HA -0.226 4.112 4.340 -0.003 0.000 0.212 222 L C 2.298 179.114 176.870 -0.090 0.000 1.071 222 L CA 1.686 56.401 54.840 -0.209 0.000 0.751 222 L CB -0.140 41.711 42.059 -0.348 0.000 0.889 222 L HN 0.125 nan 8.230 nan 0.000 0.432 223 K N -0.640 119.709 120.400 -0.084 0.000 2.288 223 K HA -0.013 4.305 4.320 -0.003 0.000 0.201 223 K C 1.131 177.728 176.600 -0.005 0.000 1.048 223 K CA 0.741 56.994 56.287 -0.056 0.000 0.956 223 K CB -0.069 32.377 32.500 -0.090 0.000 0.746 223 K HN 0.628 nan 8.250 nan 0.000 0.461 224 G N 2.392 111.232 108.800 0.067 0.000 2.136 224 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.242 224 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.242 224 G C -0.336 174.724 174.900 0.266 0.000 0.989 224 G CA 0.701 45.932 45.100 0.219 0.000 0.682 224 G HN 0.517 nan 8.290 nan 0.000 0.522 225 E N -1.233 118.922 120.200 -0.075 0.000 2.392 225 E HA 0.591 4.940 4.350 -0.003 0.000 0.279 225 E C -0.443 175.586 176.600 -0.950 0.000 0.964 225 E CA -1.462 54.730 56.400 -0.345 0.000 0.777 225 E CB 1.146 30.756 29.700 -0.149 0.000 1.249 225 E HN 0.593 nan 8.360 nan 0.000 0.449 226 L N 2.025 122.495 121.223 -1.255 0.000 2.700 226 L HA 0.153 4.491 4.340 -0.003 0.000 0.272 226 L C -0.829 175.743 176.870 -0.497 0.000 1.176 226 L CA 1.194 55.425 54.840 -1.015 0.000 0.961 226 L CB -0.006 41.639 42.059 -0.690 0.000 1.249 226 L HN 0.662 nan 8.230 nan 0.000 0.487 227 T N 7.234 121.549 114.554 -0.399 0.000 3.150 227 T HA 0.373 4.721 4.350 -0.003 0.000 0.383 227 T C -2.493 172.119 174.700 -0.146 0.000 1.313 227 T CA -0.930 61.036 62.100 -0.223 0.000 1.235 227 T CB 0.668 69.426 68.868 -0.184 0.000 1.088 227 T HN 0.468 nan 8.240 nan 0.000 0.556 228 P HA 0.148 nan 4.420 nan 0.000 0.272 228 P C -0.216 177.050 177.300 -0.057 0.000 1.240 228 P CA -0.502 62.553 63.100 -0.076 0.000 0.791 228 P CB 0.704 32.360 31.700 -0.074 0.000 0.978 229 N N 0.180 118.860 118.700 -0.032 0.000 2.357 229 N HA -0.034 4.704 4.740 -0.003 0.000 0.257 229 N C 1.474 176.949 175.510 -0.058 0.000 1.250 229 N CA -0.236 52.803 53.050 -0.018 0.000 0.862 229 N CB 0.072 38.563 38.487 0.007 0.000 1.066 229 N HN 0.354 nan 8.380 nan 0.000 0.468 230 L N 1.668 122.868 121.223 -0.038 0.000 1.989 230 L HA -0.165 4.173 4.340 -0.003 0.000 0.211 230 L C 0.291 176.935 176.870 -0.377 0.000 1.071 230 L CA 1.451 56.228 54.840 -0.105 0.000 0.749 230 L CB -0.442 41.675 42.059 0.096 0.000 0.890 230 L HN 0.633 nan 8.230 nan 0.000 0.431 231 H N -3.122 115.950 119.070 0.003 0.000 2.928 231 H HA 0.347 4.905 4.556 0.004 0.000 0.371 231 H C -2.379 172.955 175.328 0.010 0.000 1.186 231 H CA -2.040 54.011 56.048 0.005 0.000 1.134 231 H CB 0.675 30.440 29.762 0.006 0.000 1.824 231 H HN -0.256 nan 8.280 nan 0.000 0.554 232 P HA -0.010 nan 4.420 nan 0.000 0.255 232 P C -2.359 174.986 177.300 0.075 0.000 1.173 232 P CA -0.590 62.555 63.100 0.075 0.000 0.780 232 P CB -0.387 31.353 31.700 0.067 0.000 0.758 233 P HA 0.093 nan 4.420 nan 0.000 0.271 233 P C -0.371 176.959 177.300 0.049 0.000 1.218 233 P CA 0.184 63.318 63.100 0.056 0.000 0.780 233 P CB 0.980 32.711 31.700 0.051 0.000 0.901 234 E N 0.834 121.060 120.200 0.043 0.000 2.113 234 E HA 0.478 4.826 4.350 -0.003 0.000 0.273 234 E C -0.255 176.367 176.600 0.037 0.000 0.924 234 E CA -0.161 56.263 56.400 0.039 0.000 0.764 234 E CB 1.650 31.370 29.700 0.033 0.000 1.104 234 E HN 0.397 nan 8.360 nan 0.000 0.406 235 T N 1.758 116.336 114.554 0.040 0.000 2.886 235 T HA 0.206 4.554 4.350 -0.003 0.000 0.330 235 T C 0.390 175.116 174.700 0.044 0.000 1.488 235 T CA -0.578 61.546 62.100 0.040 0.000 1.054 235 T CB 0.940 69.832 68.868 0.040 0.000 1.348 235 T HN 0.299 nan 8.240 nan 0.000 0.489 236 I N 3.602 124.197 120.570 0.042 0.000 2.493 236 I HA 0.331 4.499 4.170 -0.003 0.000 0.254 236 I C 1.689 177.835 176.117 0.049 0.000 1.160 236 I CA 1.204 62.532 61.300 0.047 0.000 1.445 236 I CB -0.255 37.771 38.000 0.043 0.000 1.086 236 I HN 0.752 nan 8.210 nan 0.000 0.433 237 A N 1.057 123.904 122.820 0.044 0.000 3.026 237 A HA 0.039 4.357 4.320 -0.003 0.000 0.272 237 A C 1.327 178.948 177.584 0.062 0.000 1.782 237 A CA 0.289 52.357 52.037 0.051 0.000 1.451 237 A CB -1.114 17.914 19.000 0.047 0.000 1.081 237 A HN 0.577 nan 8.150 nan 0.000 0.611 238 D N 1.125 121.564 120.400 0.066 0.000 2.310 238 D HA -0.109 4.529 4.640 -0.003 0.000 0.212 238 D C 1.299 177.642 176.300 0.072 0.000 0.965 238 D CA 1.216 55.256 54.000 0.066 0.000 0.879 238 D CB -0.263 40.576 40.800 0.065 0.000 0.921 238 D HN 0.415 nan 8.370 nan 0.000 0.510 239 G N 0.723 109.573 108.800 0.083 0.000 2.712 239 G HA2 0.055 4.013 3.960 -0.003 0.000 0.212 239 G HA3 0.055 4.013 3.960 -0.003 0.000 0.212 239 G C 1.191 176.155 174.900 0.107 0.000 1.142 239 G CA 0.667 45.826 45.100 0.097 0.000 0.789 239 G HN 0.384 nan 8.290 nan 0.000 0.535 240 V N -2.847 117.124 119.914 0.095 0.000 2.804 240 V HA 0.462 4.580 4.120 -0.003 0.000 0.360 240 V C 1.135 177.276 176.094 0.077 0.000 1.282 240 V CA -0.671 61.685 62.300 0.095 0.000 1.274 240 V CB 0.336 32.217 31.823 0.097 0.000 1.415 240 V HN 0.083 nan 8.190 nan 0.000 0.610 241 K N 1.327 121.769 120.400 0.069 0.000 2.186 241 K HA 0.133 4.451 4.320 -0.003 0.000 0.202 241 K C 1.277 177.909 176.600 0.053 0.000 1.052 241 K CA 1.043 57.366 56.287 0.059 0.000 0.965 241 K CB 0.219 32.752 32.500 0.054 0.000 0.746 241 K HN 0.743 nan 8.250 nan 0.000 0.457 242 S N 0.775 116.507 115.700 0.054 0.000 2.585 242 S HA 0.163 4.631 4.470 -0.003 0.000 0.273 242 S C 0.225 174.855 174.600 0.050 0.000 1.339 242 S CA -0.793 57.435 58.200 0.045 0.000 1.028 242 S CB 1.460 64.686 63.200 0.042 0.000 0.906 242 S HN -0.043 nan 8.310 nan 0.000 0.528 243 S N 1.341 117.063 115.700 0.036 0.000 2.632 243 S HA 0.426 4.894 4.470 -0.003 0.000 0.271 243 S C 0.713 175.342 174.600 0.050 0.000 1.260 243 S CA -0.813 57.408 58.200 0.035 0.000 1.010 243 S CB 0.162 63.367 63.200 0.008 0.000 0.965 243 S HN 0.796 nan 8.310 nan 0.000 0.534 244 I N -0.197 120.411 120.570 0.063 0.000 2.938 244 I HA 0.658 4.826 4.170 -0.003 0.000 0.285 244 I C 0.638 176.800 176.117 0.076 0.000 1.182 244 I CA -0.272 61.084 61.300 0.093 0.000 1.388 244 I CB -0.025 38.060 38.000 0.142 0.000 1.390 244 I HN 0.562 nan 8.210 nan 0.000 0.600 245 G N 3.551 112.415 108.800 0.106 0.000 3.140 245 G HA2 0.489 4.447 3.960 -0.003 0.000 0.271 245 G HA3 0.489 4.447 3.960 -0.003 0.000 0.271 245 G C 0.138 175.123 174.900 0.142 0.000 1.370 245 G CA -1.003 44.151 45.100 0.090 0.000 1.014 245 G HN 0.679 nan 8.290 nan 0.000 0.541 246 L N 0.184 121.475 121.223 0.114 0.000 2.187 246 L HA -0.080 4.258 4.340 -0.003 0.000 0.213 246 L C 2.467 179.435 176.870 0.165 0.000 1.100 246 L CA 1.087 56.015 54.840 0.146 0.000 0.765 246 L CB -0.123 41.993 42.059 0.095 0.000 0.904 246 L HN 0.394 nan 8.230 nan 0.000 0.437 247 N N -1.345 117.435 118.700 0.132 0.000 2.376 247 N HA -0.071 4.667 4.740 -0.003 0.000 0.177 247 N C 1.821 177.407 175.510 0.127 0.000 1.024 247 N CA 1.670 54.791 53.050 0.119 0.000 0.893 247 N CB -0.016 38.528 38.487 0.095 0.000 0.980 247 N HN 0.492 nan 8.380 nan 0.000 0.439 248 T N -3.317 111.325 114.554 0.147 0.000 3.015 248 T HA -0.005 4.343 4.350 -0.003 0.000 0.250 248 T C 1.613 176.409 174.700 0.161 0.000 1.057 248 T CA -0.411 61.766 62.100 0.128 0.000 1.066 248 T CB -0.338 68.603 68.868 0.121 0.000 0.959 248 T HN 0.326 nan 8.240 nan 0.000 0.488 249 W N 3.118 124.446 121.300 0.047 0.000 2.333 249 W HA -0.081 4.578 4.660 -0.002 0.000 0.316 249 W C -1.731 174.825 176.519 0.061 0.000 1.215 249 W CA 1.249 58.620 57.345 0.044 0.000 1.278 249 W CB -1.255 28.227 29.460 0.037 0.000 1.154 249 W HN 0.253 nan 8.180 nan 0.000 0.486 250 P HA -0.221 nan 4.420 nan 0.000 0.216 250 P C 1.708 178.892 177.300 -0.193 0.000 1.153 250 P CA 2.396 65.304 63.100 -0.319 0.000 0.858 250 P CB -0.361 31.368 31.700 0.048 0.000 0.789 251 I N -1.548 118.927 120.570 -0.158 0.000 2.202 251 I HA -0.204 3.964 4.170 -0.003 0.000 0.242 251 I C 2.336 178.278 176.117 -0.291 0.000 1.091 251 I CA 1.320 62.398 61.300 -0.370 0.000 1.368 251 I CB -0.568 37.247 38.000 -0.308 0.000 1.058 251 I HN -0.140 nan 8.210 nan 0.000 0.410 252 I N 0.373 120.822 120.570 -0.201 0.000 2.226 252 I HA -0.299 3.869 4.170 -0.003 0.000 0.245 252 I C 2.821 178.794 176.117 -0.240 0.000 1.100 252 I CA 1.246 62.468 61.300 -0.130 0.000 1.374 252 I CB -0.412 37.618 38.000 0.050 0.000 1.057 252 I HN 0.208 nan 8.210 nan 0.000 0.413 253 R N 0.862 121.017 120.500 -0.574 0.000 2.083 253 R HA -0.215 4.123 4.340 -0.003 0.000 0.237 253 R C 1.491 177.603 176.300 -0.314 0.000 1.137 253 R CA 2.263 57.954 56.100 -0.681 0.000 0.951 253 R CB -0.077 29.437 30.300 -1.309 0.000 0.851 253 R HN 0.336 nan 8.270 nan 0.000 0.434 254 D N -0.689 119.559 120.400 -0.252 0.000 2.324 254 D HA 0.042 4.680 4.640 -0.003 0.000 0.212 254 D C 1.440 177.665 176.300 -0.126 0.000 0.984 254 D CA 0.707 54.630 54.000 -0.127 0.000 0.885 254 D CB 0.389 41.190 40.800 0.001 0.000 0.996 254 D HN 0.268 nan 8.370 nan 0.000 0.505 255 L N 0.222 121.335 121.223 -0.183 0.000 2.858 255 L HA 0.241 4.579 4.340 -0.003 0.000 0.251 255 L C -0.069 176.719 176.870 -0.137 0.000 1.149 255 L CA 0.009 54.744 54.840 -0.174 0.000 0.955 255 L CB 1.429 43.333 42.059 -0.259 0.000 1.289 255 L HN -0.270 nan 8.230 nan 0.000 0.542 256 V N 0.687 120.535 119.914 -0.109 0.000 2.370 256 V HA 0.128 4.246 4.120 -0.003 0.000 0.279 256 V C 0.682 176.760 176.094 -0.027 0.000 1.029 256 V CA -0.352 61.915 62.300 -0.056 0.000 0.870 256 V CB 1.604 33.422 31.823 -0.008 0.000 0.984 256 V HN 0.158 nan 8.190 nan 0.000 0.451 257 D N 2.320 122.703 120.400 -0.030 0.000 2.144 257 D HA -0.022 4.616 4.640 -0.003 0.000 0.200 257 D C 0.369 176.743 176.300 0.124 0.000 0.978 257 D CA 1.465 55.475 54.000 0.017 0.000 0.833 257 D CB 0.527 41.286 40.800 -0.068 0.000 0.961 257 D HN 0.609 nan 8.370 nan 0.000 0.470 258 D N -1.357 119.179 120.400 0.226 0.000 2.648 258 D HA 0.187 4.825 4.640 -0.003 0.000 0.244 258 D C -1.533 174.812 176.300 0.075 0.000 1.244 258 D CA -0.514 53.533 54.000 0.079 0.000 0.772 258 D CB 2.325 43.055 40.800 -0.116 0.000 1.379 258 D HN -0.334 nan 8.370 nan 0.000 0.428 259 V N 2.169 122.053 119.914 -0.050 0.000 2.448 259 V HA 0.535 4.653 4.120 -0.003 0.000 0.295 259 V C -0.537 175.535 176.094 -0.036 0.000 1.025 259 V CA -0.621 61.735 62.300 0.094 0.000 0.859 259 V CB 1.161 33.120 31.823 0.226 0.000 0.988 259 V HN 0.354 nan 8.190 nan 0.000 0.431 260 F N 2.757 122.849 119.950 0.238 0.000 2.388 260 F HA 0.496 5.021 4.527 -0.004 0.000 0.358 260 F C 0.983 176.835 175.800 0.086 0.000 1.122 260 F CA -0.565 57.550 58.000 0.192 0.000 1.056 260 F CB 1.792 40.896 39.000 0.173 0.000 1.155 260 F HN 0.557 nan 8.300 nan 0.000 0.461 261 T N 0.839 115.454 114.554 0.101 0.000 2.910 261 T HA 0.714 5.062 4.350 -0.003 0.000 0.293 261 T C -0.378 174.338 174.700 0.028 0.000 1.015 261 T CA -0.672 61.415 62.100 -0.022 0.000 1.094 261 T CB 1.429 70.140 68.868 -0.262 0.000 0.968 261 T HN 0.521 nan 8.240 nan 0.000 0.521 262 V N -0.449 119.473 119.914 0.014 0.000 2.841 262 V HA 0.796 4.915 4.120 -0.003 0.000 0.310 262 V C 0.320 176.411 176.094 -0.005 0.000 1.090 262 V CA -0.868 61.439 62.300 0.011 0.000 0.930 262 V CB 1.143 32.977 31.823 0.019 0.000 1.014 262 V HN 1.257 nan 8.190 nan 0.000 0.425 263 T N -0.286 114.261 114.554 -0.011 0.000 2.788 263 T HA 0.342 4.690 4.350 -0.003 0.000 0.287 263 T C 0.843 175.540 174.700 -0.005 0.000 1.007 263 T CA 0.022 62.115 62.100 -0.013 0.000 1.005 263 T CB 1.030 69.887 68.868 -0.019 0.000 1.012 263 T HN 0.760 nan 8.240 nan 0.000 0.530 264 E N 0.711 120.911 120.200 0.000 0.000 2.077 264 E HA -0.131 4.217 4.350 -0.003 0.000 0.193 264 E C 1.819 178.421 176.600 0.004 0.000 0.989 264 E CA 1.251 57.655 56.400 0.007 0.000 0.800 264 E CB -0.359 29.351 29.700 0.017 0.000 0.746 264 E HN 0.666 nan 8.360 nan 0.000 0.452 265 D N 0.864 121.263 120.400 -0.001 0.000 2.144 265 D HA -0.132 4.506 4.640 -0.003 0.000 0.199 265 D C 1.813 178.107 176.300 -0.010 0.000 0.984 265 D CA 0.823 54.817 54.000 -0.009 0.000 0.834 265 D CB -0.090 40.694 40.800 -0.027 0.000 0.955 265 D HN 0.348 nan 8.370 nan 0.000 0.465 266 E N 0.128 120.319 120.200 -0.014 0.000 2.106 266 E HA -0.089 4.259 4.350 -0.003 0.000 0.192 266 E C 2.351 178.960 176.600 0.016 0.000 0.984 266 E CA 0.343 56.745 56.400 0.003 0.000 0.806 266 E CB 0.048 29.741 29.700 -0.012 0.000 0.750 266 E HN 0.308 nan 8.360 nan 0.000 0.458 267 I N 1.223 121.787 120.570 -0.010 0.000 2.179 267 I HA -0.292 3.877 4.170 -0.003 0.000 0.242 267 I C 2.255 178.321 176.117 -0.085 0.000 1.088 267 I CA 1.257 62.534 61.300 -0.038 0.000 1.357 267 I CB -0.169 37.816 38.000 -0.024 0.000 1.051 267 I HN 0.002 nan 8.210 nan 0.000 0.409 268 K N 0.000 120.362 120.400 -0.064 0.000 2.026 268 K HA -0.246 4.072 4.320 -0.003 0.000 0.208 268 K C 2.240 178.743 176.600 -0.161 0.000 1.048 268 K CA 1.881 58.104 56.287 -0.108 0.000 0.929 268 K CB -0.484 31.996 32.500 -0.032 0.000 0.713 268 K HN 0.248 nan 8.250 nan 0.000 0.439 269 Y N 1.457 121.628 120.300 -0.215 0.000 2.145 269 Y HA -0.261 4.287 4.550 -0.004 0.000 0.286 269 Y C 2.219 177.978 175.900 -0.235 0.000 1.145 269 Y CA 1.541 59.499 58.100 -0.237 0.000 1.148 269 Y CB -0.408 37.935 38.460 -0.195 0.000 0.981 269 Y HN 0.054 nan 8.280 nan 0.000 0.507 270 A N -0.634 122.077 122.820 -0.182 0.000 1.902 270 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 270 A C 2.209 179.571 177.584 -0.370 0.000 1.181 270 A CA 2.253 54.137 52.037 -0.256 0.000 0.623 270 A CB -1.328 17.614 19.000 -0.097 0.000 0.818 270 A HN 0.531 nan 8.150 nan 0.000 0.443 271 T N -0.596 113.705 114.554 -0.422 0.000 2.777 271 T HA -0.176 4.172 4.350 -0.003 0.000 0.266 271 T C 2.075 176.178 174.700 -0.995 0.000 1.040 271 T CA 1.647 63.348 62.100 -0.665 0.000 1.141 271 T CB -0.225 68.223 68.868 -0.699 0.000 0.868 271 T HN 0.642 nan 8.240 nan 0.000 0.444 272 Q N -0.030 119.289 119.800 -0.801 0.000 2.124 272 Q HA -0.058 4.280 4.340 -0.003 0.000 0.202 272 Q C 2.167 177.944 176.000 -0.373 0.000 0.977 272 Q CA 0.930 56.396 55.803 -0.561 0.000 0.850 272 Q CB -0.237 28.273 28.738 -0.379 0.000 0.901 272 Q HN 0.300 nan 8.270 nan 0.000 0.429 273 L N -0.540 120.386 121.223 -0.496 0.000 2.046 273 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 273 L C 2.158 178.863 176.870 -0.275 0.000 1.077 273 L CA 1.324 55.910 54.840 -0.423 0.000 0.747 273 L CB -0.514 41.212 42.059 -0.557 0.000 0.896 273 L HN 0.112 nan 8.230 nan 0.000 0.432 274 V N -1.816 117.919 119.914 -0.298 0.000 2.343 274 V HA -0.280 3.838 4.120 -0.003 0.000 0.247 274 V C 2.254 178.327 176.094 -0.034 0.000 1.051 274 V CA 1.583 63.739 62.300 -0.240 0.000 1.036 274 V CB -0.829 30.836 31.823 -0.264 0.000 0.654 274 V HN 0.494 nan 8.190 nan 0.000 0.451 275 W N 0.810 122.014 121.300 -0.160 0.000 2.333 275 W HA -0.139 4.519 4.660 -0.004 0.000 0.316 275 W C 2.559 179.015 176.519 -0.105 0.000 1.215 275 W CA 1.445 58.723 57.345 -0.113 0.000 1.278 275 W CB -1.071 28.342 29.460 -0.079 0.000 1.154 275 W HN 0.346 nan 8.180 nan 0.000 0.486 276 E N -0.686 119.586 120.200 0.120 0.000 2.112 276 E HA -0.120 4.228 4.350 -0.003 0.000 0.190 276 E C 2.181 178.774 176.600 -0.012 0.000 0.979 276 E CA 0.861 57.285 56.400 0.040 0.000 0.814 276 E CB 0.011 29.712 29.700 0.002 0.000 0.762 276 E HN 0.039 nan 8.360 nan 0.000 0.460 277 R N -0.552 119.914 120.500 -0.056 0.000 2.254 277 R HA 0.227 4.565 4.340 -0.003 0.000 0.193 277 R C 1.687 177.936 176.300 -0.084 0.000 0.929 277 R CA 0.501 56.557 56.100 -0.073 0.000 1.038 277 R CB 0.150 30.392 30.300 -0.097 0.000 1.009 277 R HN 0.233 nan 8.270 nan 0.000 0.512 278 M N 0.543 120.080 119.600 -0.105 0.000 2.331 278 M HA 0.160 4.638 4.480 -0.003 0.000 0.266 278 M C -0.241 176.029 176.300 -0.051 0.000 1.055 278 M CA 0.031 55.259 55.300 -0.120 0.000 1.048 278 M CB 0.580 33.023 32.600 -0.261 0.000 1.460 278 M HN -0.202 nan 8.290 nan 0.000 0.519 279 K N 0.972 121.363 120.400 -0.015 0.000 3.160 279 K HA -0.132 4.186 4.320 -0.003 0.000 0.280 279 K C -0.761 175.849 176.600 0.018 0.000 1.154 279 K CA 0.722 57.013 56.287 0.007 0.000 0.822 279 K CB -2.761 29.741 32.500 0.005 0.000 1.239 279 K HN 0.418 nan 8.250 nan 0.000 0.489 280 L N 1.133 122.368 121.223 0.020 0.000 2.272 280 L HA 0.255 4.594 4.340 -0.003 0.000 0.289 280 L C 0.759 177.670 176.870 0.069 0.000 1.032 280 L CA -0.988 53.852 54.840 0.000 0.000 0.810 280 L CB 0.950 42.950 42.059 -0.098 0.000 1.205 280 L HN -0.091 nan 8.230 nan 0.000 0.422 281 L N 6.400 127.609 121.223 -0.022 0.000 2.416 281 L HA 0.238 4.576 4.340 -0.003 0.000 0.243 281 L C 0.308 177.245 176.870 0.111 0.000 1.373 281 L CA 0.040 54.826 54.840 -0.091 0.000 1.227 281 L CB -0.838 41.122 42.059 -0.166 0.000 1.428 281 L HN 0.420 nan 8.230 nan 0.000 0.425 282 I N -0.277 120.502 120.570 0.349 0.000 2.638 282 I HA 0.292 4.460 4.170 -0.003 0.000 0.286 282 I C 0.600 176.951 176.117 0.390 0.000 1.088 282 I CA -0.597 60.858 61.300 0.258 0.000 1.397 282 I CB 0.610 38.684 38.000 0.122 0.000 1.414 282 I HN 0.524 nan 8.210 nan 0.000 0.566 283 E N 4.783 125.113 120.200 0.216 0.000 2.374 283 E HA 0.255 4.603 4.350 -0.003 0.000 0.260 283 E C -2.157 174.515 176.600 0.120 0.000 1.101 283 E CA -1.638 54.885 56.400 0.205 0.000 0.907 283 E CB 0.238 30.022 29.700 0.139 0.000 1.014 283 E HN 0.422 nan 8.360 nan 0.000 0.427 284 P HA -0.172 nan 4.420 nan 0.000 0.217 284 P C 1.023 178.327 177.300 0.007 0.000 1.148 284 P CA 1.461 64.555 63.100 -0.010 0.000 0.828 284 P CB 0.005 31.713 31.700 0.012 0.000 0.783 285 T N -0.598 113.987 114.554 0.050 0.000 2.759 285 T HA -0.156 4.192 4.350 -0.003 0.000 0.269 285 T C 1.817 176.552 174.700 0.058 0.000 1.042 285 T CA 1.640 63.778 62.100 0.063 0.000 1.140 285 T CB -0.839 68.085 68.868 0.094 0.000 0.864 285 T HN 0.100 nan 8.240 nan 0.000 0.455 286 A N 0.910 123.765 122.820 0.059 0.000 2.168 286 A HA 0.317 4.636 4.320 -0.003 0.000 0.215 286 A C 2.403 179.996 177.584 0.015 0.000 1.152 286 A CA 1.175 53.243 52.037 0.053 0.000 0.716 286 A CB -0.757 18.283 19.000 0.066 0.000 0.794 286 A HN 0.510 nan 8.150 nan 0.000 0.465 287 G N -0.834 107.949 108.800 -0.029 0.000 2.623 287 G HA2 0.080 4.038 3.960 -0.003 0.000 0.214 287 G HA3 0.080 4.038 3.960 -0.003 0.000 0.214 287 G C 1.328 176.202 174.900 -0.044 0.000 1.138 287 G CA 0.866 45.920 45.100 -0.076 0.000 0.794 287 G HN 0.246 nan 8.290 nan 0.000 0.535 288 V N 1.824 121.729 119.914 -0.015 0.000 2.324 288 V HA -0.175 3.943 4.120 -0.003 0.000 0.250 288 V C 3.121 179.209 176.094 -0.012 0.000 1.060 288 V CA 2.191 64.491 62.300 -0.001 0.000 1.042 288 V CB -1.049 30.791 31.823 0.029 0.000 0.650 288 V HN 0.405 nan 8.190 nan 0.000 0.450 289 G N -0.343 108.451 108.800 -0.009 0.000 2.446 289 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.217 289 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.217 289 G C 1.572 176.409 174.900 -0.105 0.000 1.168 289 G CA 1.196 46.272 45.100 -0.039 0.000 0.771 289 G HN 0.453 nan 8.290 nan 0.000 0.551 290 L N 1.319 122.511 121.223 -0.052 0.000 2.093 290 L HA 0.226 4.564 4.340 -0.003 0.000 0.208 290 L C 3.060 179.862 176.870 -0.113 0.000 1.085 290 L CA 1.968 56.771 54.840 -0.062 0.000 0.755 290 L CB -0.718 41.365 42.059 0.040 0.000 0.904 290 L HN 0.236 nan 8.230 nan 0.000 0.435 291 A N -0.363 122.410 122.820 -0.079 0.000 1.908 291 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 291 A C 2.464 179.982 177.584 -0.110 0.000 1.181 291 A CA 1.956 53.959 52.037 -0.058 0.000 0.627 291 A CB -1.179 17.804 19.000 -0.027 0.000 0.818 291 A HN 0.572 nan 8.150 nan 0.000 0.445 292 A N -0.671 122.058 122.820 -0.152 0.000 1.902 292 A HA -0.010 4.309 4.320 -0.003 0.000 0.217 292 A C 2.195 179.408 177.584 -0.618 0.000 1.181 292 A CA 1.776 53.677 52.037 -0.226 0.000 0.623 292 A CB -0.942 17.978 19.000 -0.135 0.000 0.818 292 A HN 0.434 nan 8.150 nan 0.000 0.443 293 V N -0.103 119.329 119.914 -0.804 0.000 2.490 293 V HA -0.185 3.933 4.120 -0.003 0.000 0.250 293 V C 2.196 177.931 176.094 -0.599 0.000 1.061 293 V CA 1.733 63.298 62.300 -1.226 0.000 1.064 293 V CB -0.570 30.777 31.823 -0.793 0.000 0.670 293 V HN 0.553 nan 8.190 nan 0.000 0.461 294 L N 0.166 121.209 121.223 -0.299 0.000 2.567 294 L HA 0.151 4.489 4.340 -0.003 0.000 0.225 294 L C 1.346 178.178 176.870 -0.063 0.000 1.119 294 L CA 0.012 54.782 54.840 -0.117 0.000 0.871 294 L CB -0.159 41.885 42.059 -0.027 0.000 1.036 294 L HN 0.423 nan 8.230 nan 0.000 0.459 295 S N -1.269 114.391 115.700 -0.067 0.000 2.593 295 S HA 0.002 4.470 4.470 -0.003 0.000 0.269 295 S C 0.882 175.520 174.600 0.063 0.000 1.334 295 S CA -0.460 57.747 58.200 0.011 0.000 1.015 295 S CB 1.571 64.806 63.200 0.058 0.000 0.912 295 S HN 0.129 nan 8.310 nan 0.000 0.541 296 Q N 0.565 120.408 119.800 0.071 0.000 2.112 296 Q HA -0.211 4.128 4.340 -0.003 0.000 0.206 296 Q C 1.892 177.989 176.000 0.161 0.000 0.987 296 Q CA 2.352 58.206 55.803 0.085 0.000 0.858 296 Q CB -0.705 28.069 28.738 0.061 0.000 0.905 296 Q HN 0.994 nan 8.270 nan 0.000 0.420 297 H N -1.114 118.021 119.070 0.110 0.000 2.421 297 H HA -0.107 4.447 4.556 -0.003 0.000 0.298 297 H C 1.208 176.667 175.328 0.217 0.000 1.087 297 H CA 1.437 57.593 56.048 0.180 0.000 1.330 297 H CB -0.467 29.446 29.762 0.251 0.000 1.388 297 H HN 0.373 nan 8.280 nan 0.000 0.526 298 F N 0.926 120.787 119.950 -0.148 0.000 2.546 298 F HA -0.077 4.448 4.527 -0.004 0.000 0.298 298 F C 2.091 177.726 175.800 -0.275 0.000 1.120 298 F CA 0.791 58.504 58.000 -0.479 0.000 1.456 298 F CB 0.011 38.626 39.000 -0.641 0.000 1.088 298 F HN 0.257 nan 8.300 nan 0.000 0.572 299 Q N -0.850 118.926 119.800 -0.040 0.000 2.291 299 Q HA -0.160 4.178 4.340 -0.003 0.000 0.205 299 Q C 2.242 178.180 176.000 -0.104 0.000 0.970 299 Q CA 1.798 57.574 55.803 -0.045 0.000 0.876 299 Q CB -0.327 28.418 28.738 0.011 0.000 0.935 299 Q HN 0.505 nan 8.270 nan 0.000 0.455 300 T N -2.175 112.303 114.554 -0.128 0.000 2.881 300 T HA -0.031 4.317 4.350 -0.003 0.000 0.270 300 T C 0.967 175.552 174.700 -0.190 0.000 1.068 300 T CA 0.143 62.175 62.100 -0.114 0.000 1.131 300 T CB -0.367 68.462 68.868 -0.065 0.000 0.871 300 T HN -0.065 nan 8.240 nan 0.000 0.479 301 V N 2.976 122.660 119.914 -0.384 0.000 2.540 301 V HA 0.184 4.302 4.120 -0.003 0.000 0.297 301 V C 0.984 176.945 176.094 -0.221 0.000 1.024 301 V CA -0.433 61.612 62.300 -0.426 0.000 1.105 301 V CB 0.563 31.783 31.823 -1.004 0.000 0.938 301 V HN 0.609 nan 8.190 nan 0.000 0.482 302 S N 7.779 123.411 115.700 -0.113 0.000 2.573 302 S HA 0.034 4.502 4.470 -0.003 0.000 0.297 302 S C -0.688 173.891 174.600 -0.035 0.000 1.280 302 S CA -0.615 57.554 58.200 -0.052 0.000 1.061 302 S CB 0.606 63.795 63.200 -0.019 0.000 0.812 302 S HN 0.726 nan 8.310 nan 0.000 0.500 303 P HA -0.101 nan 4.420 nan 0.000 0.221 303 P C 0.979 178.286 177.300 0.012 0.000 1.145 303 P CA 0.904 64.005 63.100 0.001 0.000 0.795 303 P CB 0.072 31.773 31.700 0.001 0.000 0.775 304 E N 0.064 120.269 120.200 0.009 0.000 2.153 304 E HA -0.055 4.293 4.350 -0.003 0.000 0.194 304 E C 0.836 177.451 176.600 0.026 0.000 0.988 304 E CA 0.680 57.088 56.400 0.014 0.000 0.811 304 E CB -0.522 29.183 29.700 0.008 0.000 0.746 304 E HN 0.172 nan 8.360 nan 0.000 0.466 305 V N 2.901 122.835 119.914 0.032 0.000 2.054 305 V HA -0.010 4.108 4.120 -0.003 0.000 0.243 305 V C 1.396 177.538 176.094 0.080 0.000 1.480 305 V CA 0.351 62.689 62.300 0.062 0.000 1.440 305 V CB -0.067 31.808 31.823 0.087 0.000 1.489 305 V HN 0.022 nan 8.190 nan 0.000 0.502 306 K N 2.934 123.378 120.400 0.072 0.000 2.141 306 K HA 0.104 4.422 4.320 -0.003 0.000 0.202 306 K C 0.712 177.382 176.600 0.117 0.000 1.045 306 K CA 0.822 57.157 56.287 0.080 0.000 0.971 306 K CB 0.151 32.690 32.500 0.065 0.000 0.795 306 K HN 0.650 nan 8.250 nan 0.000 0.459 307 N N 0.876 119.658 118.700 0.136 0.000 2.437 307 N HA 0.245 4.983 4.740 -0.003 0.000 0.243 307 N C -1.153 174.464 175.510 0.179 0.000 1.041 307 N CA -0.115 53.072 53.050 0.228 0.000 0.940 307 N CB 1.004 39.589 38.487 0.162 0.000 1.133 307 N HN 0.069 nan 8.380 nan 0.000 0.506 308 I N 1.807 122.506 120.570 0.216 0.000 2.389 308 I HA 0.213 4.381 4.170 -0.003 0.000 0.288 308 I C -0.351 175.816 176.117 0.083 0.000 0.999 308 I CA -0.878 60.493 61.300 0.118 0.000 1.129 308 I CB 1.488 39.531 38.000 0.072 0.000 1.288 308 I HN 0.499 nan 8.210 nan 0.000 0.444 309 C N 8.326 127.646 119.300 0.033 0.000 2.303 309 C HA 0.539 4.997 4.460 -0.003 0.000 0.341 309 C C 0.180 175.115 174.990 -0.091 0.000 1.244 309 C CA -0.467 58.542 59.018 -0.016 0.000 1.765 309 C CB -1.036 26.692 27.740 -0.019 0.000 2.379 309 C HN 0.603 nan 8.230 nan 0.000 0.530 310 I N 6.733 127.173 120.570 -0.218 0.000 2.336 310 I HA 0.253 4.421 4.170 -0.003 0.000 0.292 310 I C -0.031 176.056 176.117 -0.050 0.000 0.991 310 I CA -0.326 60.865 61.300 -0.182 0.000 1.227 310 I CB 1.578 39.379 38.000 -0.333 0.000 1.366 310 I HN 0.311 nan 8.210 nan 0.000 0.466 311 V N 7.805 127.708 119.914 -0.018 0.000 2.387 311 V HA 0.112 4.230 4.120 -0.003 0.000 0.260 311 V C 0.480 176.600 176.094 0.042 0.000 1.054 311 V CA -0.316 61.986 62.300 0.003 0.000 0.967 311 V CB 0.360 32.145 31.823 -0.062 0.000 1.036 311 V HN 0.474 nan 8.190 nan 0.000 0.481 312 L N 5.459 126.737 121.223 0.090 0.000 2.404 312 L HA 0.126 4.464 4.340 -0.003 0.000 0.277 312 L C 1.701 178.615 176.870 0.074 0.000 1.184 312 L CA -0.056 54.834 54.840 0.084 0.000 1.013 312 L CB 0.459 42.561 42.059 0.072 0.000 1.318 312 L HN 0.857 nan 8.230 nan 0.000 0.435 313 S N 0.518 116.279 115.700 0.102 0.000 2.453 313 S HA 0.100 4.568 4.470 -0.003 0.000 0.231 313 S C 0.878 175.654 174.600 0.294 0.000 1.005 313 S CA 0.336 58.666 58.200 0.217 0.000 0.949 313 S CB 0.174 63.504 63.200 0.217 0.000 0.774 313 S HN 0.654 nan 8.310 nan 0.000 0.510 314 G N -1.453 107.442 108.800 0.159 0.000 2.632 314 G HA2 0.515 4.473 3.960 -0.003 0.000 0.292 314 G HA3 0.515 4.473 3.960 -0.003 0.000 0.292 314 G C -0.190 174.750 174.900 0.067 0.000 1.465 314 G CA -0.261 44.905 45.100 0.111 0.000 0.824 314 G HN 0.399 nan 8.290 nan 0.000 0.509 315 G N -0.451 108.377 108.800 0.048 0.000 3.839 315 G HA2 0.172 4.130 3.960 -0.003 0.000 0.286 315 G HA3 0.172 4.130 3.960 -0.003 0.000 0.286 315 G C 0.033 174.967 174.900 0.055 0.000 1.005 315 G CA -0.288 44.838 45.100 0.044 0.000 0.824 315 G HN 0.384 nan 8.290 nan 0.000 0.489 316 N N 1.695 120.431 118.700 0.061 0.000 3.050 316 N HA 0.129 4.867 4.740 -0.003 0.000 0.289 316 N C -0.376 175.174 175.510 0.068 0.000 1.209 316 N CA 0.128 53.211 53.050 0.055 0.000 1.154 316 N CB 1.634 40.151 38.487 0.049 0.000 1.444 316 N HN 0.077 nan 8.380 nan 0.000 0.529 317 V N 0.881 120.836 119.914 0.068 0.000 2.607 317 V HA 0.082 4.200 4.120 -0.003 0.000 0.289 317 V C 0.280 176.407 176.094 0.055 0.000 1.053 317 V CA -0.676 61.677 62.300 0.088 0.000 0.996 317 V CB 1.416 33.303 31.823 0.108 0.000 0.995 317 V HN 0.398 nan 8.190 nan 0.000 0.476 318 D N 5.552 125.993 120.400 0.068 0.000 2.453 318 D HA 0.133 4.771 4.640 -0.003 0.000 0.223 318 D C 1.055 177.380 176.300 0.042 0.000 1.183 318 D CA -0.085 53.945 54.000 0.049 0.000 0.933 318 D CB 0.990 41.824 40.800 0.056 0.000 1.038 318 D HN 0.603 nan 8.370 nan 0.000 0.513 319 L N 2.499 123.730 121.223 0.013 0.000 2.201 319 L HA -0.159 4.179 4.340 -0.003 0.000 0.212 319 L C 2.570 179.443 176.870 0.004 0.000 1.105 319 L CA 1.196 56.031 54.840 -0.009 0.000 0.775 319 L CB -0.337 41.697 42.059 -0.041 0.000 0.913 319 L HN 0.441 nan 8.230 nan 0.000 0.440 320 T N -4.460 110.101 114.554 0.011 0.000 3.051 320 T HA -0.014 4.334 4.350 -0.003 0.000 0.269 320 T C 0.782 175.496 174.700 0.023 0.000 1.127 320 T CA 0.283 62.390 62.100 0.013 0.000 1.107 320 T CB -0.130 68.745 68.868 0.013 0.000 0.898 320 T HN 0.126 nan 8.240 nan 0.000 0.517 321 S N 1.171 116.894 115.700 0.038 0.000 2.513 321 S HA 0.775 5.243 4.470 -0.003 0.000 0.299 321 S C -0.648 173.998 174.600 0.077 0.000 1.087 321 S CA -1.101 57.131 58.200 0.052 0.000 1.012 321 S CB 1.886 65.120 63.200 0.057 0.000 1.044 321 S HN 0.619 nan 8.310 nan 0.000 0.485 322 L N -0.070 121.201 121.223 0.081 0.000 2.424 322 L HA 0.789 5.127 4.340 -0.003 0.000 0.258 322 L C 0.459 177.400 176.870 0.118 0.000 0.995 322 L CA -0.785 54.127 54.840 0.120 0.000 0.821 322 L CB 1.846 43.967 42.059 0.103 0.000 1.383 322 L HN 0.649 nan 8.230 nan 0.000 0.410 323 S N 0.189 115.991 115.700 0.169 0.000 2.527 323 S HA 0.271 4.739 4.470 -0.003 0.000 0.225 323 S C 0.334 175.073 174.600 0.232 0.000 1.046 323 S CA -0.174 58.129 58.200 0.172 0.000 0.929 323 S CB -0.025 63.278 63.200 0.171 0.000 0.851 323 S HN 0.791 nan 8.310 nan 0.000 0.565 324 W N 0.000 121.351 121.300 0.085 0.000 2.388 324 W HA 0.000 4.657 4.660 -0.004 0.000 0.303 324 W CA 0.000 57.394 57.345 0.082 0.000 1.226 324 W CB 0.000 29.497 29.460 0.061 0.000 1.126 324 W HN 0.000 nan 8.180 nan 0.000 0.535