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 1aw5_1_A DATA FIRST_RESID 2 DATA SEQUENCE HTAEFLETEP TEISSVLAGG YNHPLLRQWQ SERQLTKNXL IFPLFISDNP DATA SEQUENCE DDFTEIDSAP NINRIGVNRL KDYLKPLVAK GLRSVILFGV PLIPGTKDPV DATA SEQUENCE GTAADDPAGP VIQGIRFIRE KFPELYIICD VCLCEYTSHG HCGVLYDDGT DATA SEQUENCE INRERSVSRL AAVAVNYAKA GAHCVAPSDX IDGRIRDIKR GLINANLAHK DATA SEQUENCE TFVLSYAAKF SGNLYGPAXX XXXXXXXXXX XXCYQLPPAG RGLARRALER DATA SEQUENCE DXSEGADGII VKPSTFYLDI VRDASEICKD LPICAYHVSG EYAXLHAAAE DATA SEQUENCE KGVVDLKTIA FESHQGFLRA GARLIITYLA PEFLDWLDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.330 175.328 0.004 0.000 0.993 2 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 2 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 3 T N 2.003 116.291 114.554 -0.444 0.000 2.887 3 T HA 0.813 5.169 4.350 0.009 0.000 0.288 3 T C 0.145 174.583 174.700 -0.437 0.000 1.021 3 T CA -0.540 61.361 62.100 -0.333 0.000 1.000 3 T CB 1.887 70.680 68.868 -0.124 0.000 1.034 3 T HN 0.833 nan 8.240 nan 0.000 0.467 4 A N 1.922 124.592 122.820 -0.251 0.000 2.522 4 A HA 0.349 4.675 4.320 0.009 0.000 0.256 4 A C 0.428 177.945 177.584 -0.112 0.000 1.086 4 A CA -0.284 51.631 52.037 -0.203 0.000 0.763 4 A CB -0.503 18.451 19.000 -0.077 0.000 1.024 4 A HN 0.931 nan 8.150 nan 0.000 0.502 5 E N 1.788 121.869 120.200 -0.198 0.000 2.266 5 E HA 0.547 4.902 4.350 0.009 0.000 0.277 5 E C -1.610 174.858 176.600 -0.220 0.000 1.018 5 E CA -0.306 56.038 56.400 -0.093 0.000 0.840 5 E CB 0.544 30.206 29.700 -0.064 0.000 1.082 5 E HN 0.494 nan 8.360 nan 0.000 0.395 6 F N 4.520 124.460 119.950 -0.016 0.000 2.577 6 F HA 0.288 4.821 4.527 0.009 0.000 0.344 6 F C -0.204 175.592 175.800 -0.006 0.000 1.145 6 F CA -0.716 57.278 58.000 -0.010 0.000 0.996 6 F CB 0.933 39.924 39.000 -0.014 0.000 1.248 6 F HN 0.307 nan 8.300 nan 0.000 0.447 7 L N 2.564 123.861 121.223 0.125 0.000 2.476 7 L HA 0.200 4.546 4.340 0.009 0.000 0.264 7 L C 0.537 177.463 176.870 0.092 0.000 1.224 7 L CA -0.357 54.534 54.840 0.085 0.000 0.821 7 L CB 0.512 42.599 42.059 0.046 0.000 1.101 7 L HN 0.597 nan 8.230 nan 0.000 0.488 8 E N 0.276 120.511 120.200 0.059 0.000 2.266 8 E HA 0.456 4.811 4.350 0.009 0.000 0.277 8 E C -0.836 175.787 176.600 0.038 0.000 1.018 8 E CA -0.770 55.658 56.400 0.047 0.000 0.840 8 E CB 1.377 31.095 29.700 0.031 0.000 1.082 8 E HN 0.632 nan 8.360 nan 0.000 0.395 9 T N 0.414 114.989 114.554 0.034 0.000 2.907 9 T HA 0.406 4.762 4.350 0.009 0.000 0.290 9 T C -0.228 174.483 174.700 0.019 0.000 1.066 9 T CA -1.119 60.997 62.100 0.028 0.000 1.012 9 T CB 1.285 70.173 68.868 0.033 0.000 1.184 9 T HN 0.543 nan 8.240 nan 0.000 0.522 10 E N 0.838 121.048 120.200 0.016 0.000 2.351 10 E HA 0.509 4.864 4.350 0.009 0.000 0.255 10 E C -2.397 174.210 176.600 0.011 0.000 1.188 10 E CA -1.649 54.758 56.400 0.012 0.000 0.940 10 E CB -0.435 29.271 29.700 0.011 0.000 1.094 10 E HN 0.468 nan 8.360 nan 0.000 0.474 11 P HA 0.020 nan 4.420 nan 0.000 0.268 11 P C -0.742 176.563 177.300 0.009 0.000 1.208 11 P CA -0.100 63.004 63.100 0.007 0.000 0.777 11 P CB 0.315 32.017 31.700 0.005 0.000 0.875 12 T N 2.285 116.844 114.554 0.008 0.000 2.940 12 T HA 0.057 4.413 4.350 0.009 0.000 0.309 12 T C 0.255 174.960 174.700 0.010 0.000 1.056 12 T CA -0.009 62.097 62.100 0.010 0.000 1.137 12 T CB 0.069 68.941 68.868 0.008 0.000 0.976 12 T HN 0.334 nan 8.240 nan 0.000 0.547 13 E N 2.142 122.349 120.200 0.012 0.000 2.266 13 E HA 0.235 4.590 4.350 0.009 0.000 0.277 13 E C 1.091 177.699 176.600 0.013 0.000 1.018 13 E CA -0.434 55.973 56.400 0.012 0.000 0.840 13 E CB 1.619 31.327 29.700 0.013 0.000 1.082 13 E HN 0.548 nan 8.360 nan 0.000 0.395 14 I N 1.414 121.991 120.570 0.013 0.000 2.286 14 I HA -0.285 3.891 4.170 0.009 0.000 0.248 14 I C 2.456 178.584 176.117 0.019 0.000 1.115 14 I CA 1.258 62.567 61.300 0.014 0.000 1.392 14 I CB -0.207 37.801 38.000 0.013 0.000 1.065 14 I HN 0.453 nan 8.210 nan 0.000 0.418 15 S N -0.611 115.100 115.700 0.019 0.000 2.493 15 S HA -0.120 4.356 4.470 0.009 0.000 0.243 15 S C 1.847 176.463 174.600 0.026 0.000 0.991 15 S CA 1.413 59.627 58.200 0.022 0.000 0.957 15 S CB -0.359 62.852 63.200 0.019 0.000 0.756 15 S HN 0.342 nan 8.310 nan 0.000 0.521 16 S N 0.518 116.233 115.700 0.025 0.000 2.501 16 S HA 0.227 4.702 4.470 0.009 0.000 0.220 16 S C 0.410 175.031 174.600 0.035 0.000 0.997 16 S CA 0.031 58.248 58.200 0.028 0.000 0.919 16 S CB 0.112 63.326 63.200 0.024 0.000 0.778 16 S HN 0.442 nan 8.310 nan 0.000 0.523 17 V N 3.590 123.523 119.914 0.031 0.000 2.338 17 V HA 0.237 4.363 4.120 0.009 0.000 0.255 17 V C 0.653 176.776 176.094 0.048 0.000 1.082 17 V CA 0.216 62.534 62.300 0.031 0.000 0.951 17 V CB 0.078 31.910 31.823 0.015 0.000 1.102 17 V HN 0.389 nan 8.190 nan 0.000 0.489 18 L N 3.164 124.435 121.223 0.079 0.000 2.575 18 L HA 0.207 4.552 4.340 0.009 0.000 0.228 18 L C 2.507 179.475 176.870 0.163 0.000 1.075 18 L CA 0.784 55.710 54.840 0.145 0.000 0.867 18 L CB -0.333 41.848 42.059 0.202 0.000 1.097 18 L HN 0.641 nan 8.230 nan 0.000 0.485 19 A N 1.121 123.941 122.820 0.001 0.000 2.032 19 A HA -0.180 4.146 4.320 0.009 0.000 0.221 19 A C 2.227 179.635 177.584 -0.294 0.000 1.165 19 A CA 1.869 53.697 52.037 -0.348 0.000 0.645 19 A CB -1.071 17.749 19.000 -0.300 0.000 0.807 19 A HN 0.442 nan 8.150 nan 0.000 0.453 20 G N -1.187 107.554 108.800 -0.097 0.000 2.679 20 G HA2 0.170 4.136 3.960 0.009 0.000 0.212 20 G HA3 0.170 4.136 3.960 0.009 0.000 0.212 20 G C 1.169 176.064 174.900 -0.008 0.000 1.137 20 G CA 0.953 46.014 45.100 -0.064 0.000 0.787 20 G HN 0.701 nan 8.290 nan 0.000 0.534 21 G N -0.416 108.424 108.800 0.067 0.000 2.777 21 G HA2 0.278 4.243 3.960 0.009 0.000 0.211 21 G HA3 0.278 4.243 3.960 0.009 0.000 0.211 21 G C 0.231 175.307 174.900 0.292 0.000 1.149 21 G CA 0.443 45.662 45.100 0.198 0.000 0.785 21 G HN 0.617 nan 8.290 nan 0.000 0.536 22 Y N -0.416 119.900 120.300 0.027 0.000 2.379 22 Y HA 0.475 5.031 4.550 0.010 0.000 0.342 22 Y C -0.220 175.681 175.900 0.001 0.000 1.126 22 Y CA -2.012 56.097 58.100 0.015 0.000 1.310 22 Y CB -0.233 38.238 38.460 0.018 0.000 1.115 22 Y HN 0.059 nan 8.280 nan 0.000 0.505 23 N N -0.840 117.827 118.700 -0.055 0.000 2.149 23 N HA 0.110 4.856 4.740 0.009 0.000 0.229 23 N C -0.471 175.036 175.510 -0.005 0.000 1.284 23 N CA -0.098 52.898 53.050 -0.089 0.000 0.864 23 N CB 0.327 38.742 38.487 -0.120 0.000 1.169 23 N HN 0.626 nan 8.380 nan 0.000 0.478 24 H N 0.535 119.539 119.070 -0.110 0.000 2.529 24 H HA 0.306 4.867 4.556 0.009 0.000 0.348 24 H C -1.936 173.319 175.328 -0.121 0.000 1.152 24 H CA -1.903 54.066 56.048 -0.131 0.000 1.202 24 H CB 2.514 32.162 29.762 -0.190 0.000 1.562 24 H HN -0.214 nan 8.280 nan 0.000 0.515 25 P HA -0.180 nan 4.420 nan 0.000 0.217 25 P C 1.587 178.761 177.300 -0.210 0.000 1.148 25 P CA 0.692 63.590 63.100 -0.336 0.000 0.828 25 P CB 0.264 31.707 31.700 -0.429 0.000 0.783 26 L N -1.120 119.995 121.223 -0.180 0.000 2.156 26 L HA -0.031 4.314 4.340 0.009 0.000 0.208 26 L C 2.108 178.800 176.870 -0.297 0.000 1.095 26 L CA 1.514 56.278 54.840 -0.127 0.000 0.770 26 L CB -1.247 40.772 42.059 -0.067 0.000 0.914 26 L HN -0.131 nan 8.230 nan 0.000 0.439 27 L N -0.996 120.095 121.223 -0.220 0.000 2.465 27 L HA -0.107 4.239 4.340 0.009 0.000 0.224 27 L C 2.379 179.300 176.870 0.085 0.000 1.145 27 L CA 0.577 55.339 54.840 -0.131 0.000 0.834 27 L CB -0.327 41.708 42.059 -0.041 0.000 0.944 27 L HN 0.246 nan 8.230 nan 0.000 0.451 28 R N -0.968 119.558 120.500 0.043 0.000 2.240 28 R HA -0.056 4.290 4.340 0.009 0.000 0.203 28 R C 2.098 178.457 176.300 0.098 0.000 1.011 28 R CA 0.524 56.666 56.100 0.069 0.000 1.007 28 R CB 0.109 30.426 30.300 0.028 0.000 0.911 28 R HN 0.369 nan 8.270 nan 0.000 0.468 29 Q N -1.020 118.862 119.800 0.136 0.000 2.204 29 Q HA -0.071 4.275 4.340 0.009 0.000 0.198 29 Q C 1.489 177.673 176.000 0.308 0.000 0.946 29 Q CA 0.794 56.713 55.803 0.193 0.000 0.859 29 Q CB 0.076 28.944 28.738 0.216 0.000 0.946 29 Q HN 0.347 nan 8.270 nan 0.000 0.474 30 W N 2.007 123.334 121.300 0.046 0.000 2.363 30 W HA -0.092 4.574 4.660 0.010 0.000 0.296 30 W C 1.897 178.438 176.519 0.036 0.000 1.212 30 W CA 0.695 58.065 57.345 0.043 0.000 1.260 30 W CB -0.326 29.166 29.460 0.052 0.000 1.131 30 W HN 0.175 nan 8.180 nan 0.000 0.530 31 Q N 0.089 120.047 119.800 0.264 0.000 2.482 31 Q HA 0.009 4.354 4.340 0.009 0.000 0.209 31 Q C 0.701 176.753 176.000 0.086 0.000 0.961 31 Q CA 0.593 56.483 55.803 0.146 0.000 0.945 31 Q CB -0.542 28.261 28.738 0.108 0.000 1.012 31 Q HN 0.241 nan 8.270 nan 0.000 0.515 32 S N -1.028 114.729 115.700 0.094 0.000 2.462 32 S HA 0.286 4.761 4.470 0.009 0.000 0.294 32 S C 0.713 175.341 174.600 0.045 0.000 1.144 32 S CA -0.668 57.569 58.200 0.060 0.000 1.088 32 S CB 1.786 65.027 63.200 0.070 0.000 1.009 32 S HN 0.060 nan 8.310 nan 0.000 0.484 33 E N 1.487 121.705 120.200 0.031 0.000 2.209 33 E HA -0.129 4.227 4.350 0.009 0.000 0.196 33 E C 0.844 177.455 176.600 0.020 0.000 0.993 33 E CA 1.004 57.417 56.400 0.021 0.000 0.819 33 E CB -0.014 29.697 29.700 0.018 0.000 0.745 33 E HN 0.793 nan 8.360 nan 0.000 0.477 34 R N -0.236 120.281 120.500 0.029 0.000 2.604 34 R HA 0.238 4.583 4.340 0.009 0.000 0.261 34 R C -1.685 174.639 176.300 0.041 0.000 1.080 34 R CA -0.667 55.449 56.100 0.027 0.000 0.917 34 R CB 0.993 31.304 30.300 0.019 0.000 1.252 34 R HN -0.185 nan 8.270 nan 0.000 0.456 35 Q N 1.945 121.771 119.800 0.044 0.000 2.257 35 Q HA 0.356 4.701 4.340 0.009 0.000 0.262 35 Q C -0.838 175.193 176.000 0.052 0.000 0.997 35 Q CA -1.261 54.580 55.803 0.063 0.000 0.873 35 Q CB 2.060 30.844 28.738 0.077 0.000 1.312 35 Q HN 0.472 nan 8.270 nan 0.000 0.450 36 L N 2.641 123.906 121.223 0.071 0.000 2.530 36 L HA 0.125 4.471 4.340 0.009 0.000 0.273 36 L C -0.308 176.595 176.870 0.055 0.000 1.141 36 L CA 0.829 55.697 54.840 0.047 0.000 0.905 36 L CB 0.031 42.124 42.059 0.057 0.000 1.202 36 L HN 0.727 nan 8.230 nan 0.000 0.473 37 T N 1.061 115.625 114.554 0.016 0.000 2.948 37 T HA 0.408 4.763 4.350 0.009 0.000 0.285 37 T C 0.952 175.651 174.700 -0.002 0.000 1.019 37 T CA -0.871 61.239 62.100 0.018 0.000 1.013 37 T CB 1.362 70.231 68.868 0.001 0.000 1.117 37 T HN 0.487 nan 8.240 nan 0.000 0.533 38 K N 0.449 120.851 120.400 0.003 0.000 2.228 38 K HA 0.027 4.353 4.320 0.009 0.000 0.202 38 K C 1.182 177.756 176.600 -0.044 0.000 1.051 38 K CA 0.430 56.709 56.287 -0.013 0.000 0.960 38 K CB -0.124 32.376 32.500 -0.001 0.000 0.743 38 K HN 0.754 nan 8.250 nan 0.000 0.458 42 I N 2.173 122.690 120.570 -0.088 0.000 2.439 42 I HA 0.377 4.552 4.170 0.009 0.000 0.285 42 I C -1.057 175.056 176.117 -0.006 0.000 1.021 42 I CA -0.321 60.941 61.300 -0.064 0.000 1.091 42 I CB 1.981 39.903 38.000 -0.130 0.000 1.242 42 I HN 0.305 nan 8.210 nan 0.000 0.439 43 F N 9.136 129.016 119.950 -0.117 0.000 2.411 43 F HA 0.537 5.070 4.527 0.009 0.000 0.355 43 F C -2.368 173.386 175.800 -0.077 0.000 1.117 43 F CA -2.984 54.960 58.000 -0.093 0.000 1.139 43 F CB 0.872 39.854 39.000 -0.030 0.000 1.120 43 F HN 0.209 nan 8.300 nan 0.000 0.493 44 P HA 0.265 nan 4.420 nan 0.000 0.276 44 P C -1.012 175.968 177.300 -0.534 0.000 1.230 44 P CA 0.021 62.901 63.100 -0.367 0.000 0.776 44 P CB 0.798 32.331 31.700 -0.278 0.000 0.888 45 L N 3.846 124.840 121.223 -0.382 0.000 2.381 45 L HA 0.468 4.814 4.340 0.009 0.000 0.274 45 L C -0.766 175.890 176.870 -0.357 0.000 0.988 45 L CA -0.640 54.016 54.840 -0.307 0.000 0.824 45 L CB 1.236 43.209 42.059 -0.144 0.000 1.263 45 L HN 0.301 nan 8.230 nan 0.000 0.410 46 F N 4.423 124.361 119.950 -0.020 0.000 2.313 46 F HA 0.437 4.970 4.527 0.009 0.000 0.369 46 F C 0.301 176.062 175.800 -0.066 0.000 1.109 46 F CA -0.349 57.648 58.000 -0.006 0.000 1.132 46 F CB 0.760 39.717 39.000 -0.072 0.000 1.291 46 F HN 0.199 nan 8.300 nan 0.000 0.496 47 I N 2.256 122.873 120.570 0.078 0.000 2.325 47 I HA 0.191 4.366 4.170 0.009 0.000 0.291 47 I C 0.495 176.633 176.117 0.035 0.000 1.019 47 I CA -0.246 61.064 61.300 0.017 0.000 1.302 47 I CB 1.331 39.320 38.000 -0.018 0.000 1.401 47 I HN 0.463 nan 8.210 nan 0.000 0.485 48 S N 3.449 119.153 115.700 0.006 0.000 2.610 48 S HA 0.105 4.581 4.470 0.009 0.000 0.273 48 S C 0.929 175.536 174.600 0.011 0.000 1.274 48 S CA -0.523 57.682 58.200 0.007 0.000 1.023 48 S CB 1.111 64.305 63.200 -0.011 0.000 0.962 48 S HN 0.633 nan 8.310 nan 0.000 0.523 49 D N 1.845 122.256 120.400 0.019 0.000 2.117 49 D HA -0.098 4.547 4.640 0.009 0.000 0.197 49 D C 0.582 176.889 176.300 0.012 0.000 0.987 49 D CA 1.016 55.029 54.000 0.023 0.000 0.829 49 D CB -0.256 40.558 40.800 0.023 0.000 0.961 49 D HN 0.591 nan 8.370 nan 0.000 0.460 50 N N 0.939 119.643 118.700 0.007 0.000 2.400 50 N HA 0.009 4.755 4.740 0.009 0.000 0.267 50 N C -2.065 173.448 175.510 0.005 0.000 1.208 50 N CA -1.355 51.699 53.050 0.007 0.000 0.951 50 N CB 1.312 39.804 38.487 0.008 0.000 1.227 50 N HN -0.085 nan 8.380 nan 0.000 0.488 51 P HA -0.100 nan 4.420 nan 0.000 0.223 51 P C -0.161 177.140 177.300 0.002 0.000 1.140 51 P CA 1.200 64.298 63.100 -0.003 0.000 0.783 51 P CB 0.361 32.063 31.700 0.004 0.000 0.759 52 D N -2.179 118.230 120.400 0.015 0.000 2.433 52 D HA 0.031 4.677 4.640 0.009 0.000 0.211 52 D C 0.508 176.839 176.300 0.053 0.000 1.114 52 D CA -0.042 53.973 54.000 0.025 0.000 0.837 52 D CB -0.267 40.546 40.800 0.021 0.000 0.984 52 D HN 0.082 nan 8.370 nan 0.000 0.505 53 D N -0.061 120.368 120.400 0.049 0.000 2.383 53 D HA -0.082 4.564 4.640 0.009 0.000 0.233 53 D C -0.321 176.082 176.300 0.173 0.000 1.233 53 D CA 0.761 54.802 54.000 0.068 0.000 0.881 53 D CB 0.368 41.179 40.800 0.018 0.000 1.212 53 D HN -0.015 nan 8.370 nan 0.000 0.467 54 F N 0.087 120.007 119.950 -0.051 0.000 3.432 54 F HA -0.023 4.509 4.527 0.010 0.000 0.491 54 F C -1.020 174.757 175.800 -0.039 0.000 0.731 54 F CA -0.252 57.712 58.000 -0.060 0.000 1.401 54 F CB -0.373 38.603 39.000 -0.041 0.000 3.003 54 F HN 0.074 nan 8.300 nan 0.000 0.612 55 T N 1.910 116.415 114.554 -0.081 0.000 2.744 55 T HA 0.275 4.630 4.350 0.009 0.000 0.291 55 T C -0.024 174.577 174.700 -0.164 0.000 0.957 55 T CA -0.452 61.603 62.100 -0.076 0.000 1.002 55 T CB 1.401 70.230 68.868 -0.065 0.000 0.919 55 T HN 0.257 nan 8.240 nan 0.000 0.468 56 E N 3.117 123.253 120.200 -0.106 0.000 2.415 56 E HA 0.130 4.486 4.350 0.009 0.000 0.260 56 E C 0.176 176.698 176.600 -0.129 0.000 1.016 56 E CA 0.084 56.418 56.400 -0.111 0.000 0.924 56 E CB 0.553 30.229 29.700 -0.040 0.000 0.961 56 E HN 0.530 nan 8.360 nan 0.000 0.459 57 I N 1.816 122.283 120.570 -0.171 0.000 3.364 57 I HA 0.290 4.466 4.170 0.009 0.000 0.312 57 I C 0.101 176.130 176.117 -0.147 0.000 1.102 57 I CA -0.316 60.868 61.300 -0.193 0.000 1.007 57 I CB 0.942 38.760 38.000 -0.304 0.000 1.431 57 I HN 0.484 nan 8.210 nan 0.000 0.626 58 D N -0.672 119.644 120.400 -0.140 0.000 2.803 58 D HA 0.469 5.115 4.640 0.009 0.000 0.218 58 D C -0.460 175.783 176.300 -0.096 0.000 1.245 58 D CA -0.109 53.828 54.000 -0.105 0.000 0.821 58 D CB 1.867 42.619 40.800 -0.080 0.000 1.626 58 D HN 0.452 nan 8.370 nan 0.000 0.487 59 S N 1.133 116.783 115.700 -0.084 0.000 5.768 59 S HA 0.479 4.954 4.470 0.009 0.000 0.129 59 S C -0.107 174.446 174.600 -0.079 0.000 1.124 59 S CA 0.736 58.895 58.200 -0.069 0.000 1.411 59 S CB 0.145 63.310 63.200 -0.058 0.000 1.995 59 S HN 0.685 nan 8.310 nan 0.000 0.565 60 A N 0.722 123.473 122.820 -0.116 0.000 2.654 60 A HA 0.395 4.720 4.320 0.009 0.000 0.203 60 A C -2.811 174.541 177.584 -0.386 0.000 1.306 60 A CA -0.117 51.791 52.037 -0.216 0.000 1.041 60 A CB -0.026 18.873 19.000 -0.169 0.000 1.217 60 A HN 0.451 nan 8.150 nan 0.000 0.510 61 P HA 0.157 nan 4.420 nan 0.000 0.272 61 P C -0.312 177.005 177.300 0.027 0.000 1.254 61 P CA 0.196 63.407 63.100 0.185 0.000 0.795 61 P CB 0.518 32.278 31.700 0.100 0.000 1.022 62 N N -0.767 118.035 118.700 0.171 0.000 2.217 62 N HA 0.162 4.908 4.740 0.009 0.000 0.239 62 N C -0.176 175.440 175.510 0.177 0.000 1.330 62 N CA -0.011 53.126 53.050 0.145 0.000 0.838 62 N CB 0.704 39.317 38.487 0.211 0.000 1.287 62 N HN 0.423 nan 8.380 nan 0.000 0.498 63 I N -1.635 118.998 120.570 0.105 0.000 2.488 63 I HA 0.488 4.663 4.170 0.009 0.000 0.299 63 I C -0.609 175.454 176.117 -0.089 0.000 0.984 63 I CA -0.408 60.938 61.300 0.078 0.000 1.250 63 I CB 1.319 39.325 38.000 0.011 0.000 1.389 63 I HN -0.173 nan 8.210 nan 0.000 0.488 64 N N 4.019 122.617 118.700 -0.170 0.000 2.701 64 N HA 0.408 5.153 4.740 0.009 0.000 0.290 64 N C -1.163 174.166 175.510 -0.302 0.000 1.338 64 N CA -0.933 51.891 53.050 -0.377 0.000 0.799 64 N CB 2.239 40.207 38.487 -0.866 0.000 1.491 64 N HN 0.550 nan 8.380 nan 0.000 0.540 65 R N 1.665 121.973 120.500 -0.320 0.000 2.471 65 R HA 0.411 4.757 4.340 0.009 0.000 0.292 65 R C -0.644 175.523 176.300 -0.222 0.000 1.192 65 R CA -0.280 55.709 56.100 -0.184 0.000 1.257 65 R CB -0.277 29.936 30.300 -0.144 0.000 1.130 65 R HN 0.502 nan 8.270 nan 0.000 0.558 66 I N 0.811 121.238 120.570 -0.237 0.000 2.918 66 I HA 0.518 4.693 4.170 0.009 0.000 0.316 66 I C 0.973 177.050 176.117 -0.067 0.000 1.001 66 I CA -0.876 60.331 61.300 -0.156 0.000 1.142 66 I CB 1.644 39.504 38.000 -0.234 0.000 1.356 66 I HN 0.433 nan 8.210 nan 0.000 0.524 67 G N 0.765 109.552 108.800 -0.023 0.000 2.537 67 G HA2 0.469 4.434 3.960 0.009 0.000 0.308 67 G HA3 0.469 4.434 3.960 0.009 0.000 0.308 67 G C 0.541 175.373 174.900 -0.112 0.000 1.237 67 G CA -0.605 44.467 45.100 -0.047 0.000 0.968 67 G HN 0.432 nan 8.290 nan 0.000 0.481 68 V N 0.933 120.757 119.914 -0.150 0.000 2.527 68 V HA -0.234 3.892 4.120 0.009 0.000 0.255 68 V C 2.175 178.096 176.094 -0.289 0.000 1.081 68 V CA 1.869 63.992 62.300 -0.295 0.000 1.092 68 V CB -0.404 31.329 31.823 -0.150 0.000 0.673 68 V HN 0.670 nan 8.190 nan 0.000 0.470 69 N N -0.072 118.565 118.700 -0.106 0.000 2.463 69 N HA 0.005 4.751 4.740 0.009 0.000 0.181 69 N C 1.690 177.193 175.510 -0.010 0.000 1.078 69 N CA 0.565 53.598 53.050 -0.029 0.000 0.902 69 N CB 0.041 38.533 38.487 0.009 0.000 0.970 69 N HN 0.496 nan 8.380 nan 0.000 0.451 70 R N -0.197 120.289 120.500 -0.022 0.000 2.373 70 R HA 0.200 4.546 4.340 0.009 0.000 0.221 70 R C 1.349 177.707 176.300 0.097 0.000 0.893 70 R CA -0.306 55.821 56.100 0.045 0.000 1.049 70 R CB -0.019 30.340 30.300 0.100 0.000 1.119 70 R HN 0.024 nan 8.270 nan 0.000 0.535 71 L N 2.080 123.274 121.223 -0.049 0.000 2.127 71 L HA -0.147 4.199 4.340 0.009 0.000 0.211 71 L C 2.286 179.328 176.870 0.287 0.000 1.089 71 L CA 1.806 56.616 54.840 -0.050 0.000 0.757 71 L CB -0.414 41.295 42.059 -0.583 0.000 0.899 71 L HN 0.042 nan 8.230 nan 0.000 0.434 72 K N -1.191 119.438 120.400 0.381 0.000 2.167 72 K HA -0.116 4.209 4.320 0.009 0.000 0.203 72 K C 1.291 178.183 176.600 0.486 0.000 1.052 72 K CA 1.059 57.742 56.287 0.659 0.000 0.956 72 K CB 0.125 32.979 32.500 0.590 0.000 0.735 72 K HN 0.236 nan 8.250 nan 0.000 0.451 73 D N -0.608 119.985 120.400 0.322 0.000 2.289 73 D HA -0.086 4.559 4.640 0.009 0.000 0.207 73 D C 1.298 177.754 176.300 0.260 0.000 0.966 73 D CA 0.558 54.700 54.000 0.235 0.000 0.868 73 D CB 0.120 41.002 40.800 0.136 0.000 0.943 73 D HN 0.223 nan 8.370 nan 0.000 0.514 74 Y N 0.484 120.902 120.300 0.197 0.000 2.314 74 Y HA 0.108 4.664 4.550 0.009 0.000 0.294 74 Y C 1.863 177.851 175.900 0.148 0.000 1.119 74 Y CA 0.966 59.194 58.100 0.213 0.000 1.179 74 Y CB 0.148 38.795 38.460 0.312 0.000 1.025 74 Y HN -0.122 nan 8.280 nan 0.000 0.541 75 L N -0.442 120.911 121.223 0.217 0.000 2.477 75 L HA -0.018 4.327 4.340 0.009 0.000 0.220 75 L C 2.273 178.961 176.870 -0.305 0.000 1.106 75 L CA 0.390 55.156 54.840 -0.123 0.000 0.851 75 L CB -0.283 41.576 42.059 -0.333 0.000 0.994 75 L HN 0.051 nan 8.230 nan 0.000 0.462 76 K N 0.992 121.392 120.400 0.001 0.000 1.985 76 K HA -0.119 4.207 4.320 0.009 0.000 0.210 76 K C -0.379 176.206 176.600 -0.026 0.000 1.047 76 K CA 1.431 57.761 56.287 0.071 0.000 0.932 76 K CB -0.865 31.767 32.500 0.219 0.000 0.716 76 K HN 0.182 nan 8.250 nan 0.000 0.439 77 P HA -0.153 nan 4.420 nan 0.000 0.218 77 P C 1.572 178.798 177.300 -0.123 0.000 1.148 77 P CA 1.266 64.325 63.100 -0.069 0.000 0.822 77 P CB -0.077 31.574 31.700 -0.083 0.000 0.784 78 L N -0.933 120.181 121.223 -0.182 0.000 2.005 78 L HA -0.123 4.223 4.340 0.009 0.000 0.207 78 L C 2.644 179.408 176.870 -0.176 0.000 1.072 78 L CA 1.348 56.057 54.840 -0.219 0.000 0.744 78 L CB -1.237 40.663 42.059 -0.264 0.000 0.895 78 L HN -0.169 nan 8.230 nan 0.000 0.433 79 V N 0.241 120.033 119.914 -0.204 0.000 2.343 79 V HA -0.295 3.831 4.120 0.009 0.000 0.247 79 V C 2.740 178.786 176.094 -0.081 0.000 1.051 79 V CA 1.826 64.027 62.300 -0.165 0.000 1.036 79 V CB -0.876 30.795 31.823 -0.254 0.000 0.654 79 V HN 0.489 nan 8.190 nan 0.000 0.451 80 A N -0.635 122.150 122.820 -0.058 0.000 1.972 80 A HA -0.189 4.137 4.320 0.009 0.000 0.219 80 A C 2.183 179.745 177.584 -0.036 0.000 1.169 80 A CA 1.462 53.484 52.037 -0.025 0.000 0.635 80 A CB -0.374 18.621 19.000 -0.008 0.000 0.810 80 A HN 0.514 nan 8.150 nan 0.000 0.446 81 K N -1.375 118.988 120.400 -0.061 0.000 2.555 81 K HA 0.117 4.443 4.320 0.009 0.000 0.193 81 K C 1.039 177.606 176.600 -0.056 0.000 1.032 81 K CA 0.582 56.832 56.287 -0.062 0.000 1.004 81 K CB -0.076 32.367 32.500 -0.094 0.000 0.804 81 K HN 0.687 nan 8.250 nan 0.000 0.496 82 G N 1.039 109.806 108.800 -0.055 0.000 2.192 82 G HA2 -0.197 3.769 3.960 0.009 0.000 0.193 82 G HA3 -0.197 3.769 3.960 0.009 0.000 0.193 82 G C -0.212 174.654 174.900 -0.057 0.000 0.999 82 G CA -0.550 44.524 45.100 -0.045 0.000 0.659 82 G HN 0.156 nan 8.290 nan 0.000 0.503 83 L N 1.325 122.499 121.223 -0.082 0.000 2.499 83 L HA 0.538 4.884 4.340 0.009 0.000 0.273 83 L C 1.389 178.227 176.870 -0.054 0.000 1.195 83 L CA 0.529 55.321 54.840 -0.080 0.000 0.882 83 L CB 0.473 42.466 42.059 -0.110 0.000 1.133 83 L HN 0.195 nan 8.230 nan 0.000 0.483 84 R N 1.761 122.238 120.500 -0.038 0.000 2.487 84 R HA 0.290 4.635 4.340 0.009 0.000 0.272 84 R C -0.264 176.046 176.300 0.016 0.000 0.928 84 R CA 0.099 56.186 56.100 -0.022 0.000 1.077 84 R CB 0.560 30.829 30.300 -0.051 0.000 1.265 84 R HN 0.671 nan 8.270 nan 0.000 0.537 85 S N -0.019 115.694 115.700 0.023 0.000 2.550 85 S HA 0.592 5.068 4.470 0.009 0.000 0.270 85 S C -1.380 173.262 174.600 0.070 0.000 1.145 85 S CA -0.550 57.694 58.200 0.073 0.000 0.852 85 S CB 1.752 64.977 63.200 0.041 0.000 1.119 85 S HN -0.013 nan 8.310 nan 0.000 0.465 86 V N 1.717 121.673 119.914 0.069 0.000 3.049 86 V HA 0.776 4.902 4.120 0.009 0.000 0.309 86 V C -1.023 175.046 176.094 -0.041 0.000 1.148 86 V CA -0.876 61.443 62.300 0.031 0.000 0.990 86 V CB 1.653 33.507 31.823 0.052 0.000 1.039 86 V HN 0.985 nan 8.190 nan 0.000 0.430 87 I N 3.816 124.316 120.570 -0.116 0.000 2.389 87 I HA 0.531 4.707 4.170 0.009 0.000 0.288 87 I C -0.877 175.030 176.117 -0.349 0.000 0.999 87 I CA -0.972 60.201 61.300 -0.212 0.000 1.129 87 I CB 1.370 39.244 38.000 -0.211 0.000 1.288 87 I HN 0.733 nan 8.210 nan 0.000 0.444 88 L N 7.656 128.644 121.223 -0.392 0.000 2.319 88 L HA 0.326 4.671 4.340 0.009 0.000 0.280 88 L C -1.140 175.373 176.870 -0.595 0.000 1.099 88 L CA -0.105 54.499 54.840 -0.394 0.000 0.828 88 L CB 0.338 42.234 42.059 -0.272 0.000 1.150 88 L HN 0.512 nan 8.230 nan 0.000 0.442 89 F N 1.221 121.017 119.950 -0.256 0.000 2.445 89 F HA 0.453 4.985 4.527 0.009 0.000 0.348 89 F C 0.870 176.638 175.800 -0.053 0.000 1.125 89 F CA -0.616 57.276 58.000 -0.179 0.000 0.983 89 F CB 1.750 40.506 39.000 -0.407 0.000 1.198 89 F HN 0.432 nan 8.300 nan 0.000 0.436 90 G N 1.873 110.778 108.800 0.174 0.000 2.390 90 G HA2 0.492 4.457 3.960 0.009 0.000 0.270 90 G HA3 0.492 4.457 3.960 0.009 0.000 0.270 90 G C -0.922 174.044 174.900 0.110 0.000 1.211 90 G CA -0.423 44.786 45.100 0.180 0.000 0.842 90 G HN 0.428 nan 8.290 nan 0.000 0.519 91 V N 4.758 124.725 119.914 0.089 0.000 2.266 91 V HA 0.230 4.355 4.120 0.009 0.000 0.266 91 V C -2.155 173.952 176.094 0.022 0.000 1.036 91 V CA -1.491 60.821 62.300 0.021 0.000 0.828 91 V CB 1.281 33.129 31.823 0.040 0.000 1.081 91 V HN 0.610 nan 8.190 nan 0.000 0.449 92 P HA 0.228 nan 4.420 nan 0.000 0.269 92 P C 0.623 177.933 177.300 0.017 0.000 1.252 92 P CA 0.280 63.420 63.100 0.067 0.000 0.780 92 P CB 1.116 32.910 31.700 0.157 0.000 0.829 93 L N 2.899 124.129 121.223 0.013 0.000 2.425 93 L HA 0.185 4.531 4.340 0.009 0.000 0.215 93 L C 1.302 178.173 176.870 0.001 0.000 1.065 93 L CA -0.132 54.706 54.840 -0.003 0.000 0.842 93 L CB -0.119 41.935 42.059 -0.009 0.000 1.033 93 L HN 0.259 nan 8.230 nan 0.000 0.474 94 I N 3.060 123.636 120.570 0.010 0.000 2.919 94 I HA -0.106 4.069 4.170 0.009 0.000 0.299 94 I C -0.899 175.221 176.117 0.005 0.000 1.221 94 I CA -0.699 60.606 61.300 0.008 0.000 1.424 94 I CB 0.285 38.294 38.000 0.014 0.000 1.358 94 I HN -0.007 nan 8.210 nan 0.000 0.551 95 P HA -0.177 nan 4.420 nan 0.000 0.223 95 P C 0.701 177.999 177.300 -0.003 0.000 1.138 95 P CA 1.081 64.178 63.100 -0.004 0.000 0.787 95 P CB 0.017 31.715 31.700 -0.004 0.000 0.752 96 G N -1.762 107.038 108.800 0.001 0.000 4.988 96 G HA2 0.222 4.187 3.960 0.009 0.000 0.227 96 G HA3 0.222 4.187 3.960 0.009 0.000 0.227 96 G C 0.619 175.521 174.900 0.003 0.000 0.955 96 G CA 0.311 45.410 45.100 -0.001 0.000 0.784 96 G HN 0.258 nan 8.290 nan 0.000 0.537 97 T N -2.254 112.306 114.554 0.011 0.000 3.056 97 T HA 0.266 4.622 4.350 0.009 0.000 0.241 97 T C 0.977 175.693 174.700 0.026 0.000 1.006 97 T CA 0.088 62.203 62.100 0.024 0.000 1.115 97 T CB 0.145 69.041 68.868 0.047 0.000 0.939 97 T HN 0.167 nan 8.240 nan 0.000 0.462 98 K N 2.832 123.244 120.400 0.019 0.000 2.436 98 K HA 0.407 4.733 4.320 0.009 0.000 0.275 98 K C -0.512 176.067 176.600 -0.034 0.000 0.999 98 K CA 0.302 56.591 56.287 0.003 0.000 0.980 98 K CB 0.372 32.857 32.500 -0.026 0.000 0.919 98 K HN 0.742 nan 8.250 nan 0.000 0.484 99 D N 0.977 121.342 120.400 -0.058 0.000 2.759 99 D HA 0.213 4.858 4.640 0.009 0.000 0.321 99 D C -2.449 173.761 176.300 -0.150 0.000 1.267 99 D CA -1.306 52.645 54.000 -0.082 0.000 0.933 99 D CB 1.198 41.973 40.800 -0.041 0.000 1.431 99 D HN 0.079 nan 8.370 nan 0.000 0.504 100 P HA -0.001 nan 4.420 nan 0.000 0.225 100 P C 1.191 178.490 177.300 -0.001 0.000 1.156 100 P CA 0.759 63.816 63.100 -0.071 0.000 0.787 100 P CB 0.016 31.741 31.700 0.042 0.000 0.802 101 V N -5.203 114.702 119.914 -0.014 0.000 3.376 101 V HA 0.584 4.710 4.120 0.009 0.000 0.313 101 V C 1.235 177.321 176.094 -0.013 0.000 1.393 101 V CA 0.092 62.392 62.300 -0.001 0.000 1.125 101 V CB -0.952 30.866 31.823 -0.007 0.000 1.037 101 V HN 0.208 nan 8.190 nan 0.000 0.440 102 G N 1.144 109.934 108.800 -0.016 0.000 2.321 102 G HA2 -0.344 3.622 3.960 0.009 0.000 0.287 102 G HA3 -0.344 3.622 3.960 0.009 0.000 0.287 102 G C 0.628 175.505 174.900 -0.040 0.000 1.018 102 G CA 1.034 46.145 45.100 0.019 0.000 0.855 102 G HN 0.552 nan 8.290 nan 0.000 0.507 103 T N 0.475 115.004 114.554 -0.043 0.000 2.649 103 T HA -0.148 4.207 4.350 0.009 0.000 0.268 103 T C 2.732 177.373 174.700 -0.098 0.000 1.036 103 T CA 2.445 64.507 62.100 -0.062 0.000 1.157 103 T CB -0.311 68.535 68.868 -0.038 0.000 0.861 103 T HN 1.319 nan 8.240 nan 0.000 0.445 104 A N 0.950 123.721 122.820 -0.082 0.000 2.225 104 A HA 0.299 4.625 4.320 0.009 0.000 0.215 104 A C 2.508 179.856 177.584 -0.393 0.000 1.164 104 A CA 1.454 53.419 52.037 -0.120 0.000 0.710 104 A CB -0.866 18.151 19.000 0.029 0.000 0.780 104 A HN 0.523 nan 8.150 nan 0.000 0.473 105 A N 1.345 123.832 122.820 -0.554 0.000 1.873 105 A HA -0.211 4.115 4.320 0.009 0.000 0.218 105 A C 1.363 178.696 177.584 -0.419 0.000 1.193 105 A CA 1.876 53.410 52.037 -0.840 0.000 0.629 105 A CB -0.525 18.203 19.000 -0.453 0.000 0.826 105 A HN 0.583 nan 8.150 nan 0.000 0.447 106 D N -0.464 119.789 120.400 -0.245 0.000 2.427 106 D HA 0.181 4.826 4.640 0.009 0.000 0.224 106 D C -0.331 175.938 176.300 -0.052 0.000 1.157 106 D CA -0.290 53.648 54.000 -0.104 0.000 0.828 106 D CB -0.493 40.198 40.800 -0.182 0.000 0.974 106 D HN 0.272 nan 8.370 nan 0.000 0.498 107 D N 1.989 122.341 120.400 -0.081 0.000 2.402 107 D HA -0.016 4.630 4.640 0.009 0.000 0.268 107 D C -1.274 175.019 176.300 -0.010 0.000 1.294 107 D CA -1.594 52.380 54.000 -0.045 0.000 0.945 107 D CB 1.236 42.010 40.800 -0.044 0.000 1.112 107 D HN -0.030 nan 8.370 nan 0.000 0.517 108 P HA -0.120 nan 4.420 nan 0.000 0.221 108 P C 0.220 177.524 177.300 0.006 0.000 1.141 108 P CA 1.093 64.195 63.100 0.004 0.000 0.794 108 P CB 0.237 31.936 31.700 -0.002 0.000 0.764 109 A N -1.391 121.432 122.820 0.004 0.000 2.564 109 A HA 0.529 4.855 4.320 0.009 0.000 0.279 109 A C 1.112 178.705 177.584 0.015 0.000 1.232 109 A CA -0.014 52.029 52.037 0.010 0.000 0.950 109 A CB -0.365 18.640 19.000 0.008 0.000 1.138 109 A HN 0.235 nan 8.150 nan 0.000 0.526 110 G N 0.026 108.836 108.800 0.015 0.000 2.580 110 G HA2 0.447 4.412 3.960 0.009 0.000 0.278 110 G HA3 0.447 4.412 3.960 0.009 0.000 0.278 110 G C -1.203 173.715 174.900 0.031 0.000 1.212 110 G CA -1.069 44.051 45.100 0.033 0.000 0.939 110 G HN 0.040 nan 8.290 nan 0.000 0.513 111 P HA -0.120 nan 4.420 nan 0.000 0.215 111 P C 2.116 179.414 177.300 -0.004 0.000 1.157 111 P CA 0.771 63.891 63.100 0.032 0.000 0.868 111 P CB -0.028 31.711 31.700 0.065 0.000 0.788 112 V N 0.311 120.213 119.914 -0.020 0.000 2.237 112 V HA -0.219 3.906 4.120 0.009 0.000 0.245 112 V C 2.548 178.542 176.094 -0.167 0.000 1.046 112 V CA 1.729 63.944 62.300 -0.142 0.000 1.007 112 V CB -1.173 30.485 31.823 -0.276 0.000 0.638 112 V HN 0.012 nan 8.190 nan 0.000 0.445 113 I N -0.185 120.318 120.570 -0.112 0.000 2.700 113 I HA -0.193 3.983 4.170 0.009 0.000 0.261 113 I C 2.404 178.506 176.117 -0.025 0.000 1.219 113 I CA 1.038 62.300 61.300 -0.063 0.000 1.463 113 I CB -0.309 37.696 38.000 0.009 0.000 1.092 113 I HN 0.417 nan 8.210 nan 0.000 0.452 114 Q N 0.084 119.878 119.800 -0.010 0.000 2.402 114 Q HA 0.070 4.415 4.340 0.009 0.000 0.206 114 Q C 2.203 178.235 176.000 0.054 0.000 0.919 114 Q CA 0.904 56.722 55.803 0.026 0.000 0.923 114 Q CB 0.212 28.964 28.738 0.024 0.000 1.048 114 Q HN 0.522 nan 8.270 nan 0.000 0.515 115 G N 0.609 109.415 108.800 0.011 0.000 2.430 115 G HA2 -0.090 3.876 3.960 0.009 0.000 0.216 115 G HA3 -0.090 3.876 3.960 0.009 0.000 0.216 115 G C 1.521 176.466 174.900 0.075 0.000 1.146 115 G CA 0.046 45.161 45.100 0.025 0.000 0.793 115 G HN 0.215 nan 8.290 nan 0.000 0.537 116 I N 0.189 120.760 120.570 0.001 0.000 2.286 116 I HA -0.084 4.092 4.170 0.009 0.000 0.245 116 I C 2.951 179.079 176.117 0.018 0.000 1.104 116 I CA 0.692 61.979 61.300 -0.022 0.000 1.397 116 I CB -0.146 37.796 38.000 -0.096 0.000 1.072 116 I HN 0.059 nan 8.210 nan 0.000 0.417 117 R N 0.091 120.611 120.500 0.034 0.000 2.115 117 R HA -0.155 4.190 4.340 0.009 0.000 0.230 117 R C 2.310 178.643 176.300 0.056 0.000 1.111 117 R CA 1.425 57.542 56.100 0.029 0.000 0.976 117 R CB -0.497 29.818 30.300 0.025 0.000 0.870 117 R HN 0.284 nan 8.270 nan 0.000 0.445 118 F N 1.634 121.571 119.950 -0.021 0.000 2.098 118 F HA -0.067 4.465 4.527 0.009 0.000 0.294 118 F C 2.048 177.837 175.800 -0.018 0.000 1.107 118 F CA 1.153 59.141 58.000 -0.020 0.000 1.234 118 F CB -0.199 38.806 39.000 0.009 0.000 1.002 118 F HN -0.194 nan 8.300 nan 0.000 0.472 119 I N 0.505 121.279 120.570 0.340 0.000 2.127 119 I HA -0.303 3.873 4.170 0.009 0.000 0.241 119 I C 2.223 178.393 176.117 0.089 0.000 1.075 119 I CA 1.182 62.667 61.300 0.307 0.000 1.334 119 I CB -0.511 37.695 38.000 0.343 0.000 1.040 119 I HN 0.025 nan 8.210 nan 0.000 0.405 120 R N 0.657 121.179 120.500 0.036 0.000 2.377 120 R HA -0.159 4.186 4.340 0.009 0.000 0.207 120 R C 1.710 177.967 176.300 -0.072 0.000 1.075 120 R CA 0.839 56.938 56.100 -0.002 0.000 1.035 120 R CB -0.516 29.762 30.300 -0.036 0.000 0.857 120 R HN 0.603 nan 8.270 nan 0.000 0.475 121 E N 0.101 120.194 120.200 -0.180 0.000 2.364 121 E HA -0.017 4.339 4.350 0.009 0.000 0.203 121 E C 0.920 177.311 176.600 -0.348 0.000 0.888 121 E CA 0.182 56.440 56.400 -0.236 0.000 0.989 121 E CB 0.435 29.978 29.700 -0.261 0.000 0.985 121 E HN -0.030 nan 8.360 nan 0.000 0.499 122 K N -0.612 119.437 120.400 -0.585 0.000 2.352 122 K HA 0.157 4.482 4.320 0.009 0.000 0.194 122 K C -0.486 175.600 176.600 -0.857 0.000 1.038 122 K CA 0.304 56.074 56.287 -0.862 0.000 1.023 122 K CB 0.594 32.236 32.500 -1.430 0.000 0.840 122 K HN -0.011 nan 8.250 nan 0.000 0.519 123 F N -0.006 119.909 119.950 -0.058 0.000 2.627 123 F HA 0.274 4.806 4.527 0.010 0.000 0.344 123 F C -2.262 173.553 175.800 0.024 0.000 1.505 123 F CA -2.490 55.517 58.000 0.012 0.000 1.111 123 F CB 1.317 40.358 39.000 0.067 0.000 1.585 123 F HN -0.150 nan 8.300 nan 0.000 0.582 124 P HA -0.048 nan 4.420 nan 0.000 0.250 124 P C 0.491 177.861 177.300 0.116 0.000 1.239 124 P CA 1.030 64.192 63.100 0.105 0.000 0.756 124 P CB 0.149 31.878 31.700 0.049 0.000 1.013 125 E N -0.943 119.339 120.200 0.136 0.000 2.307 125 E HA 0.101 4.457 4.350 0.009 0.000 0.195 125 E C 0.768 177.418 176.600 0.084 0.000 0.975 125 E CA -0.070 56.385 56.400 0.092 0.000 0.878 125 E CB -0.107 29.644 29.700 0.086 0.000 0.845 125 E HN 0.223 nan 8.360 nan 0.000 0.488 126 L N 1.880 123.180 121.223 0.128 0.000 2.416 126 L HA 0.095 4.441 4.340 0.009 0.000 0.272 126 L C -0.495 176.457 176.870 0.138 0.000 1.161 126 L CA -0.344 54.570 54.840 0.123 0.000 0.845 126 L CB 0.299 42.444 42.059 0.143 0.000 1.119 126 L HN 0.183 nan 8.230 nan 0.000 0.464 127 Y N 4.846 125.128 120.300 -0.029 0.000 2.383 127 Y HA 0.355 4.911 4.550 0.010 0.000 0.344 127 Y C 0.043 176.007 175.900 0.106 0.000 0.986 127 Y CA -0.401 57.643 58.100 -0.093 0.000 1.175 127 Y CB 0.556 38.907 38.460 -0.182 0.000 1.152 127 Y HN 0.339 nan 8.280 nan 0.000 0.511 128 I N 8.266 128.857 120.570 0.035 0.000 2.312 128 I HA 0.258 4.433 4.170 0.009 0.000 0.291 128 I C -0.394 175.616 176.117 -0.178 0.000 1.031 128 I CA -0.031 61.238 61.300 -0.051 0.000 1.293 128 I CB 0.514 38.471 38.000 -0.071 0.000 1.403 128 I HN 0.490 nan 8.210 nan 0.000 0.484 129 I N 5.479 125.998 120.570 -0.084 0.000 2.562 129 I HA 0.431 4.607 4.170 0.009 0.000 0.301 129 I C -0.658 175.387 176.117 -0.119 0.000 1.003 129 I CA -0.483 60.786 61.300 -0.052 0.000 1.127 129 I CB 2.065 40.079 38.000 0.023 0.000 1.304 129 I HN 0.523 nan 8.210 nan 0.000 0.446 130 C N 3.500 122.748 119.300 -0.086 0.000 2.482 130 C HA 0.266 4.731 4.460 0.009 0.000 0.317 130 C C -0.220 174.720 174.990 -0.083 0.000 1.197 130 C CA -0.670 58.241 59.018 -0.178 0.000 1.432 130 C CB 1.296 28.902 27.740 -0.223 0.000 2.062 130 C HN 0.743 nan 8.230 nan 0.000 0.471 131 D N 1.631 121.875 120.400 -0.259 0.000 2.424 131 D HA 0.357 5.003 4.640 0.009 0.000 0.244 131 D C -0.630 175.704 176.300 0.057 0.000 1.134 131 D CA 0.319 54.234 54.000 -0.141 0.000 0.881 131 D CB 0.819 41.335 40.800 -0.473 0.000 1.191 131 D HN 0.284 nan 8.370 nan 0.000 0.445 132 V N 4.944 124.906 119.914 0.079 0.000 2.350 132 V HA 0.456 4.582 4.120 0.009 0.000 0.285 132 V C -0.172 175.935 176.094 0.022 0.000 1.014 132 V CA -0.486 61.876 62.300 0.103 0.000 0.831 132 V CB 0.776 32.632 31.823 0.055 0.000 1.000 132 V HN 0.876 nan 8.190 nan 0.000 0.433 133 C N 4.277 123.622 119.300 0.075 0.000 3.253 133 C HA 0.535 5.001 4.460 0.009 0.000 0.362 133 C C 0.160 175.235 174.990 0.141 0.000 1.487 133 C CA -0.336 58.709 59.018 0.046 0.000 1.179 133 C CB 1.299 29.043 27.740 0.008 0.000 1.660 133 C HN 0.801 nan 8.230 nan 0.000 0.438 134 L N 1.659 122.957 121.223 0.125 0.000 3.086 134 L HA 0.161 4.507 4.340 0.009 0.000 0.274 134 L C 2.074 179.032 176.870 0.146 0.000 1.184 134 L CA 0.418 55.374 54.840 0.194 0.000 1.002 134 L CB -0.142 41.985 42.059 0.114 0.000 1.383 134 L HN 0.937 nan 8.230 nan 0.000 0.582 135 C N -0.420 118.928 119.300 0.080 0.000 2.398 135 C HA -0.153 4.313 4.460 0.009 0.000 0.276 135 C C 1.964 176.923 174.990 -0.051 0.000 1.222 135 C CA 0.823 59.862 59.018 0.036 0.000 1.746 135 C CB -0.993 26.752 27.740 0.009 0.000 2.039 135 C HN 0.516 nan 8.230 nan 0.000 0.470 136 E N -0.705 119.392 120.200 -0.173 0.000 2.511 136 E HA 0.022 4.377 4.350 0.009 0.000 0.196 136 E C 0.617 176.853 176.600 -0.607 0.000 1.066 136 E CA 0.630 56.789 56.400 -0.402 0.000 0.871 136 E CB -0.030 29.357 29.700 -0.522 0.000 0.863 136 E HN 0.910 nan 8.360 nan 0.000 0.520 137 Y N -0.848 119.449 120.300 -0.005 0.000 2.563 137 Y HA 0.091 4.647 4.550 0.009 0.000 0.250 137 Y C 0.683 176.535 175.900 -0.081 0.000 1.126 137 Y CA -0.350 57.734 58.100 -0.026 0.000 1.231 137 Y CB 0.680 39.136 38.460 -0.006 0.000 1.288 137 Y HN -0.108 nan 8.280 nan 0.000 0.537 138 T N -2.013 112.530 114.554 -0.018 0.000 2.907 138 T HA 0.256 4.611 4.350 0.009 0.000 0.284 138 T C 1.311 175.833 174.700 -0.297 0.000 1.004 138 T CA -0.014 61.949 62.100 -0.228 0.000 1.063 138 T CB 1.876 70.522 68.868 -0.371 0.000 0.992 138 T HN 0.198 nan 8.240 nan 0.000 0.483 139 S N 1.137 116.621 115.700 -0.361 0.000 2.400 139 S HA -0.251 4.225 4.470 0.009 0.000 0.232 139 S C 1.788 176.266 174.600 -0.204 0.000 1.025 139 S CA 1.220 59.283 58.200 -0.228 0.000 0.993 139 S CB -1.076 62.029 63.200 -0.159 0.000 0.808 139 S HN 0.964 nan 8.310 nan 0.000 0.478 140 H N 0.289 119.294 119.070 -0.107 0.000 2.470 140 H HA 0.297 4.859 4.556 0.009 0.000 0.289 140 H C 1.891 177.065 175.328 -0.258 0.000 1.033 140 H CA 0.505 56.422 56.048 -0.219 0.000 1.331 140 H CB -0.748 28.832 29.762 -0.303 0.000 1.414 140 H HN 0.606 nan 8.280 nan 0.000 0.545 141 G N 0.993 109.781 108.800 -0.020 0.000 2.157 141 G HA2 -0.262 3.703 3.960 0.009 0.000 0.248 141 G HA3 -0.262 3.703 3.960 0.009 0.000 0.248 141 G C -0.208 174.806 174.900 0.190 0.000 0.979 141 G CA 0.345 45.466 45.100 0.034 0.000 0.650 141 G HN 0.668 nan 8.290 nan 0.000 0.529 142 H N -1.374 117.844 119.070 0.247 0.000 2.508 142 H HA 0.407 4.969 4.556 0.010 0.000 0.358 142 H C 0.377 175.763 175.328 0.097 0.000 1.212 142 H CA -0.440 55.681 56.048 0.123 0.000 1.356 142 H CB 1.104 30.880 29.762 0.023 0.000 1.525 142 H HN 0.167 nan 8.280 nan 0.000 0.578 143 C N 3.347 122.735 119.300 0.147 0.000 3.057 143 C HA 0.428 4.894 4.460 0.009 0.000 0.563 143 C C 0.882 175.891 174.990 0.031 0.000 1.129 143 C CA 0.454 59.504 59.018 0.052 0.000 1.284 143 C CB -2.202 25.525 27.740 -0.022 0.000 1.532 143 C HN 0.899 nan 8.230 nan 0.000 0.631 144 G N 0.244 109.099 108.800 0.090 0.000 2.369 144 G HA2 0.209 4.174 3.960 0.009 0.000 0.307 144 G HA3 0.209 4.174 3.960 0.009 0.000 0.307 144 G C -1.340 173.622 174.900 0.103 0.000 1.327 144 G CA -0.769 44.355 45.100 0.041 0.000 0.963 144 G HN 0.099 nan 8.290 nan 0.000 0.590 145 V N 1.108 121.039 119.914 0.029 0.000 2.432 145 V HA 0.439 4.565 4.120 0.009 0.000 0.271 145 V C 0.589 176.640 176.094 -0.071 0.000 1.046 145 V CA -0.405 61.920 62.300 0.042 0.000 0.945 145 V CB 0.677 32.498 31.823 -0.003 0.000 0.992 145 V HN 0.617 nan 8.190 nan 0.000 0.471 146 L N 5.358 126.521 121.223 -0.099 0.000 2.466 146 L HA 0.369 4.715 4.340 0.009 0.000 0.257 146 L C -0.038 176.805 176.870 -0.046 0.000 1.189 146 L CA 0.097 54.854 54.840 -0.139 0.000 0.813 146 L CB -0.121 41.785 42.059 -0.254 0.000 1.118 146 L HN 0.421 nan 8.230 nan 0.000 0.471 147 Y N -0.450 119.840 120.300 -0.017 0.000 2.374 147 Y HA 0.153 4.709 4.550 0.009 0.000 0.322 147 Y C 0.216 176.114 175.900 -0.003 0.000 1.275 147 Y CA -1.572 56.527 58.100 -0.001 0.000 1.307 147 Y CB 0.515 38.976 38.460 0.002 0.000 1.282 147 Y HN 0.613 nan 8.280 nan 0.000 0.509 148 D N 1.766 122.281 120.400 0.193 0.000 2.402 148 D HA -0.008 4.638 4.640 0.009 0.000 0.268 148 D C -0.683 175.655 176.300 0.064 0.000 1.294 148 D CA 0.792 54.846 54.000 0.090 0.000 0.945 148 D CB -0.215 40.614 40.800 0.049 0.000 1.112 148 D HN 0.449 nan 8.370 nan 0.000 0.517 149 D N 2.237 122.671 120.400 0.057 0.000 2.697 149 D HA -0.156 4.490 4.640 0.009 0.000 0.238 149 D C 0.167 176.497 176.300 0.050 0.000 1.152 149 D CA 1.413 55.438 54.000 0.042 0.000 0.666 149 D CB -0.872 39.944 40.800 0.027 0.000 1.037 149 D HN 0.550 nan 8.370 nan 0.000 0.423 150 G N -1.891 106.954 108.800 0.075 0.000 2.894 150 G HA2 0.526 4.491 3.960 0.009 0.000 0.164 150 G HA3 0.526 4.491 3.960 0.009 0.000 0.164 150 G C 0.049 175.004 174.900 0.092 0.000 1.180 150 G CA 0.169 45.319 45.100 0.084 0.000 0.997 150 G HN 0.163 nan 8.290 nan 0.000 0.572 151 T N 0.467 115.093 114.554 0.120 0.000 2.729 151 T HA 0.433 4.789 4.350 0.009 0.000 0.298 151 T C 0.385 175.121 174.700 0.060 0.000 1.013 151 T CA 0.066 62.219 62.100 0.088 0.000 0.957 151 T CB 0.774 69.699 68.868 0.096 0.000 1.130 151 T HN 0.288 nan 8.240 nan 0.000 0.526 152 I N 2.259 122.844 120.570 0.024 0.000 2.441 152 I HA 0.112 4.287 4.170 0.009 0.000 0.287 152 I C 0.680 176.681 176.117 -0.195 0.000 1.049 152 I CA -0.322 60.949 61.300 -0.049 0.000 1.381 152 I CB 0.596 38.624 38.000 0.046 0.000 1.409 152 I HN 0.453 nan 8.210 nan 0.000 0.523 153 N N 6.926 125.369 118.700 -0.430 0.000 2.508 153 N HA 0.066 4.812 4.740 0.009 0.000 0.253 153 N C 1.172 176.488 175.510 -0.324 0.000 1.145 153 N CA 0.253 52.868 53.050 -0.726 0.000 0.973 153 N CB 0.246 38.231 38.487 -0.836 0.000 1.305 153 N HN 0.523 nan 8.380 nan 0.000 0.506 154 R N 2.348 122.733 120.500 -0.191 0.000 2.168 154 R HA -0.281 4.065 4.340 0.009 0.000 0.242 154 R C 1.305 177.532 176.300 -0.122 0.000 1.123 154 R CA 2.375 58.400 56.100 -0.125 0.000 0.928 154 R CB -0.194 30.082 30.300 -0.040 0.000 0.873 154 R HN 0.718 nan 8.270 nan 0.000 0.434 155 E N -0.427 119.718 120.200 -0.092 0.000 2.070 155 E HA -0.257 4.098 4.350 0.009 0.000 0.197 155 E C 2.155 178.709 176.600 -0.076 0.000 1.004 155 E CA 1.781 58.142 56.400 -0.066 0.000 0.805 155 E CB -0.065 29.619 29.700 -0.027 0.000 0.744 155 E HN 0.128 nan 8.360 nan 0.000 0.451 156 R N -0.141 120.301 120.500 -0.097 0.000 2.090 156 R HA 0.063 4.408 4.340 0.009 0.000 0.228 156 R C 2.325 178.574 176.300 -0.084 0.000 1.110 156 R CA 1.461 57.513 56.100 -0.080 0.000 0.973 156 R CB -0.248 30.004 30.300 -0.080 0.000 0.869 156 R HN 0.061 nan 8.270 nan 0.000 0.440 157 S N -0.652 114.982 115.700 -0.109 0.000 2.356 157 S HA -0.107 4.369 4.470 0.009 0.000 0.223 157 S C 1.884 176.423 174.600 -0.102 0.000 1.032 157 S CA 1.405 59.545 58.200 -0.101 0.000 1.005 157 S CB -0.255 62.866 63.200 -0.131 0.000 0.867 157 S HN 0.102 nan 8.310 nan 0.000 0.449 158 V N 1.207 121.054 119.914 -0.112 0.000 2.307 158 V HA -0.134 3.992 4.120 0.009 0.000 0.245 158 V C 2.587 178.629 176.094 -0.086 0.000 1.045 158 V CA 1.932 64.169 62.300 -0.105 0.000 1.024 158 V CB -0.773 30.988 31.823 -0.104 0.000 0.651 158 V HN 0.548 nan 8.190 nan 0.000 0.449 159 S N -0.479 115.176 115.700 -0.075 0.000 2.382 159 S HA -0.251 4.224 4.470 0.009 0.000 0.228 159 S C 2.157 176.714 174.600 -0.072 0.000 1.027 159 S CA 1.932 60.093 58.200 -0.065 0.000 0.991 159 S CB -0.227 62.941 63.200 -0.053 0.000 0.823 159 S HN 0.493 nan 8.310 nan 0.000 0.469 160 R N 0.906 121.361 120.500 -0.075 0.000 2.062 160 R HA 0.217 4.562 4.340 0.009 0.000 0.229 160 R C 2.190 178.428 176.300 -0.105 0.000 1.128 160 R CA 1.459 57.510 56.100 -0.081 0.000 0.960 160 R CB -0.975 29.286 30.300 -0.066 0.000 0.855 160 R HN 0.475 nan 8.270 nan 0.000 0.432 161 L N 0.045 121.207 121.223 -0.101 0.000 2.083 161 L HA -0.066 4.280 4.340 0.009 0.000 0.209 161 L C 2.422 179.215 176.870 -0.129 0.000 1.083 161 L CA 1.347 56.118 54.840 -0.115 0.000 0.752 161 L CB -0.558 41.442 42.059 -0.099 0.000 0.899 161 L HN 0.308 nan 8.230 nan 0.000 0.433 162 A N -0.073 122.682 122.820 -0.108 0.000 1.933 162 A HA -0.176 4.150 4.320 0.009 0.000 0.218 162 A C 2.525 180.036 177.584 -0.123 0.000 1.175 162 A CA 1.724 53.701 52.037 -0.101 0.000 0.628 162 A CB -0.650 18.304 19.000 -0.077 0.000 0.814 162 A HN 0.404 nan 8.150 nan 0.000 0.444 163 A N -0.393 122.348 122.820 -0.131 0.000 1.855 163 A HA 0.008 4.334 4.320 0.009 0.000 0.215 163 A C 2.225 179.675 177.584 -0.224 0.000 1.191 163 A CA 1.807 53.757 52.037 -0.144 0.000 0.613 163 A CB -1.061 17.865 19.000 -0.123 0.000 0.829 163 A HN 0.445 nan 8.150 nan 0.000 0.442 164 V N 0.151 119.887 119.914 -0.296 0.000 2.287 164 V HA -0.293 3.832 4.120 0.009 0.000 0.248 164 V C 3.048 178.692 176.094 -0.751 0.000 1.053 164 V CA 2.120 64.091 62.300 -0.549 0.000 1.027 164 V CB -1.551 29.974 31.823 -0.497 0.000 0.646 164 V HN 0.618 nan 8.190 nan 0.000 0.447 165 A N 0.056 122.612 122.820 -0.440 0.000 1.883 165 A HA -0.174 4.151 4.320 0.009 0.000 0.217 165 A C 2.367 179.846 177.584 -0.174 0.000 1.186 165 A CA 2.321 54.198 52.037 -0.266 0.000 0.624 165 A CB -0.802 18.122 19.000 -0.125 0.000 0.822 165 A HN 0.378 nan 8.150 nan 0.000 0.444 166 V N 0.949 120.771 119.914 -0.153 0.000 2.515 166 V HA -0.217 3.909 4.120 0.009 0.000 0.250 166 V C 2.114 178.156 176.094 -0.087 0.000 1.058 166 V CA 1.917 64.162 62.300 -0.092 0.000 1.064 166 V CB -1.031 30.747 31.823 -0.077 0.000 0.675 166 V HN 0.539 nan 8.190 nan 0.000 0.461 167 N N -0.442 118.169 118.700 -0.147 0.000 2.216 167 N HA -0.127 4.619 4.740 0.009 0.000 0.183 167 N C 1.769 177.303 175.510 0.039 0.000 1.017 167 N CA 1.306 54.303 53.050 -0.089 0.000 0.861 167 N CB -0.406 38.001 38.487 -0.133 0.000 0.986 167 N HN 0.444 nan 8.380 nan 0.000 0.428 168 Y N 1.406 121.663 120.300 -0.073 0.000 2.200 168 Y HA 0.052 4.607 4.550 0.009 0.000 0.290 168 Y C 2.484 178.330 175.900 -0.089 0.000 1.137 168 Y CA 0.234 58.286 58.100 -0.080 0.000 1.163 168 Y CB -1.145 37.269 38.460 -0.078 0.000 0.988 168 Y HN 0.004 nan 8.280 nan 0.000 0.518 169 A N 0.165 123.036 122.820 0.086 0.000 1.902 169 A HA -0.219 4.107 4.320 0.009 0.000 0.217 169 A C 2.282 179.850 177.584 -0.026 0.000 1.181 169 A CA 1.852 53.889 52.037 -0.001 0.000 0.623 169 A CB -0.621 18.373 19.000 -0.011 0.000 0.818 169 A HN 0.387 nan 8.150 nan 0.000 0.443 170 K N -0.559 119.833 120.400 -0.013 0.000 2.209 170 K HA -0.016 4.309 4.320 0.009 0.000 0.204 170 K C 1.857 178.444 176.600 -0.021 0.000 1.048 170 K CA 0.926 57.201 56.287 -0.021 0.000 0.940 170 K CB -0.208 32.281 32.500 -0.018 0.000 0.729 170 K HN 0.457 nan 8.250 nan 0.000 0.451 171 A N -0.154 122.662 122.820 -0.007 0.000 2.238 171 A HA 0.176 4.502 4.320 0.009 0.000 0.208 171 A C 1.263 178.810 177.584 -0.063 0.000 1.177 171 A CA 0.929 52.955 52.037 -0.018 0.000 0.804 171 A CB -0.008 19.000 19.000 0.013 0.000 0.823 171 A HN 0.402 nan 8.150 nan 0.000 0.482 172 G N -2.405 106.336 108.800 -0.098 0.000 2.175 172 G HA2 0.187 4.153 3.960 0.009 0.000 0.182 172 G HA3 0.187 4.153 3.960 0.009 0.000 0.182 172 G C 0.280 174.986 174.900 -0.324 0.000 1.003 172 G CA -0.025 44.964 45.100 -0.185 0.000 0.666 172 G HN 1.436 nan 8.290 nan 0.000 0.506 173 A N 0.121 122.800 122.820 -0.235 0.000 2.404 173 A HA 0.650 4.976 4.320 0.009 0.000 0.273 173 A C 0.954 178.353 177.584 -0.309 0.000 1.144 173 A CA 0.736 52.608 52.037 -0.276 0.000 0.806 173 A CB 0.016 18.941 19.000 -0.125 0.000 1.080 173 A HN 0.554 nan 8.150 nan 0.000 0.509 174 H N 1.036 119.940 119.070 -0.276 0.000 2.423 174 H HA 0.036 4.598 4.556 0.009 0.000 0.297 174 H C 0.701 175.921 175.328 -0.180 0.000 1.075 174 H CA 1.741 57.589 56.048 -0.334 0.000 1.342 174 H CB 0.248 29.482 29.762 -0.879 0.000 1.395 174 H HN 0.653 nan 8.280 nan 0.000 0.530 175 C N 0.691 119.959 119.300 -0.054 0.000 2.888 175 C HA 0.600 5.065 4.460 0.009 0.000 0.308 175 C C -1.039 174.019 174.990 0.113 0.000 1.213 175 C CA -0.801 58.304 59.018 0.146 0.000 1.461 175 C CB 0.655 28.576 27.740 0.302 0.000 1.934 175 C HN 0.218 nan 8.230 nan 0.000 0.474 176 V N 3.162 123.168 119.914 0.154 0.000 2.448 176 V HA 0.911 5.036 4.120 0.009 0.000 0.295 176 V C 0.044 176.240 176.094 0.169 0.000 1.025 176 V CA -0.149 62.238 62.300 0.145 0.000 0.859 176 V CB 1.196 33.090 31.823 0.119 0.000 0.988 176 V HN 1.488 nan 8.190 nan 0.000 0.431 177 A N 6.446 129.382 122.820 0.194 0.000 2.394 177 A HA 0.836 5.162 4.320 0.009 0.000 0.333 177 A C -2.713 175.056 177.584 0.309 0.000 1.397 177 A CA -1.752 50.474 52.037 0.315 0.000 0.884 177 A CB 0.546 19.816 19.000 0.451 0.000 1.147 177 A HN 0.736 nan 8.150 nan 0.000 0.505 178 P HA 0.152 nan 4.420 nan 0.000 0.276 178 P C 0.374 177.651 177.300 -0.039 0.000 1.253 178 P CA 0.204 63.341 63.100 0.062 0.000 0.766 178 P CB 1.142 32.860 31.700 0.031 0.000 0.845 179 S N 1.184 116.675 115.700 -0.347 0.000 2.581 179 S HA 0.178 4.653 4.470 0.009 0.000 0.245 179 S C 0.140 174.560 174.600 -0.301 0.000 1.115 179 S CA -0.696 57.124 58.200 -0.634 0.000 1.093 179 S CB -0.493 61.901 63.200 -1.344 0.000 0.853 179 S HN 0.345 nan 8.310 nan 0.000 0.479 183 D N 5.293 125.490 120.400 -0.338 0.000 2.662 183 D HA 0.196 4.841 4.640 0.009 0.000 0.233 183 D C 1.275 177.523 176.300 -0.087 0.000 1.129 183 D CA 2.193 56.150 54.000 -0.070 0.000 0.851 183 D CB 0.667 41.514 40.800 0.078 0.000 1.152 183 D HN 0.990 nan 8.370 nan 0.000 0.507 184 G N 3.189 111.955 108.800 -0.056 0.000 2.184 184 G HA2 -0.393 3.572 3.960 0.009 0.000 0.264 184 G HA3 -0.393 3.572 3.960 0.009 0.000 0.264 184 G C 1.410 176.272 174.900 -0.064 0.000 0.975 184 G CA 0.670 45.740 45.100 -0.050 0.000 0.642 184 G HN 0.597 nan 8.290 nan 0.000 0.536 185 R N 0.613 121.060 120.500 -0.088 0.000 2.120 185 R HA -0.006 4.340 4.340 0.009 0.000 0.234 185 R C 2.157 178.421 176.300 -0.060 0.000 1.123 185 R CA 1.832 57.880 56.100 -0.085 0.000 0.975 185 R CB -0.553 29.681 30.300 -0.110 0.000 0.866 185 R HN 0.437 nan 8.270 nan 0.000 0.446 186 I N 1.673 122.215 120.570 -0.047 0.000 2.226 186 I HA -0.164 4.011 4.170 0.009 0.000 0.245 186 I C 2.771 178.866 176.117 -0.037 0.000 1.100 186 I CA 1.164 62.443 61.300 -0.036 0.000 1.374 186 I CB -1.075 36.908 38.000 -0.028 0.000 1.057 186 I HN 0.268 nan 8.210 nan 0.000 0.413 187 R N 0.736 121.215 120.500 -0.036 0.000 2.081 187 R HA -0.171 4.175 4.340 0.009 0.000 0.235 187 R C 1.803 178.083 176.300 -0.033 0.000 1.131 187 R CA 1.648 57.729 56.100 -0.031 0.000 0.960 187 R CB -0.019 30.265 30.300 -0.028 0.000 0.856 187 R HN 0.346 nan 8.270 nan 0.000 0.436 188 D N 0.273 120.649 120.400 -0.040 0.000 2.149 188 D HA -0.100 4.546 4.640 0.009 0.000 0.201 188 D C 1.970 178.244 176.300 -0.045 0.000 0.972 188 D CA 0.973 54.947 54.000 -0.042 0.000 0.835 188 D CB -0.006 40.764 40.800 -0.050 0.000 0.966 188 D HN 0.330 nan 8.370 nan 0.000 0.476 189 I N 0.671 121.212 120.570 -0.048 0.000 2.252 189 I HA -0.231 3.945 4.170 0.009 0.000 0.245 189 I C 2.377 178.473 176.117 -0.037 0.000 1.102 189 I CA 0.846 62.117 61.300 -0.048 0.000 1.385 189 I CB -0.067 37.906 38.000 -0.044 0.000 1.064 189 I HN -0.111 nan 8.210 nan 0.000 0.414 190 K N 1.367 121.748 120.400 -0.033 0.000 2.025 190 K HA -0.194 4.132 4.320 0.009 0.000 0.207 190 K C 2.198 178.786 176.600 -0.020 0.000 1.049 190 K CA 1.375 57.646 56.287 -0.027 0.000 0.933 190 K CB -0.173 32.309 32.500 -0.031 0.000 0.714 190 K HN -0.066 nan 8.250 nan 0.000 0.438 191 R N -0.268 120.219 120.500 -0.022 0.000 2.083 191 R HA -0.044 4.302 4.340 0.009 0.000 0.237 191 R C 2.222 178.512 176.300 -0.017 0.000 1.137 191 R CA 2.095 58.184 56.100 -0.018 0.000 0.951 191 R CB -1.092 29.195 30.300 -0.021 0.000 0.851 191 R HN 0.375 nan 8.270 nan 0.000 0.434 192 G N 0.247 109.031 108.800 -0.026 0.000 2.442 192 G HA2 -0.230 3.736 3.960 0.009 0.000 0.219 192 G HA3 -0.230 3.736 3.960 0.009 0.000 0.219 192 G C 1.387 176.274 174.900 -0.021 0.000 1.141 192 G CA 1.007 46.089 45.100 -0.029 0.000 0.763 192 G HN 0.308 nan 8.290 nan 0.000 0.554 193 L N -0.031 121.182 121.223 -0.017 0.000 2.093 193 L HA 0.046 4.392 4.340 0.009 0.000 0.208 193 L C 2.820 179.700 176.870 0.016 0.000 1.085 193 L CA 0.404 55.241 54.840 -0.005 0.000 0.755 193 L CB -0.320 41.736 42.059 -0.005 0.000 0.904 193 L HN 0.191 nan 8.230 nan 0.000 0.435 194 I N 0.148 120.727 120.570 0.015 0.000 2.099 194 I HA -0.318 3.857 4.170 0.009 0.000 0.239 194 I C 2.235 178.365 176.117 0.022 0.000 1.066 194 I CA 1.332 62.649 61.300 0.027 0.000 1.324 194 I CB -0.452 37.556 38.000 0.012 0.000 1.037 194 I HN 0.363 nan 8.210 nan 0.000 0.401 195 N N 1.211 119.915 118.700 0.006 0.000 2.192 195 N HA -0.152 4.594 4.740 0.009 0.000 0.188 195 N C 1.518 177.032 175.510 0.006 0.000 1.013 195 N CA 1.596 54.648 53.050 0.002 0.000 0.863 195 N CB -0.374 38.108 38.487 -0.007 0.000 0.990 195 N HN 0.367 nan 8.380 nan 0.000 0.430 196 A N 0.176 123.000 122.820 0.007 0.000 2.302 196 A HA 0.126 4.452 4.320 0.009 0.000 0.219 196 A C 0.348 177.952 177.584 0.032 0.000 1.243 196 A CA -0.135 51.907 52.037 0.009 0.000 0.856 196 A CB -0.680 18.317 19.000 -0.006 0.000 0.893 196 A HN 0.377 nan 8.150 nan 0.000 0.491 197 N N -1.838 116.895 118.700 0.055 0.000 2.721 197 N HA -0.164 4.581 4.740 0.009 0.000 0.249 197 N C 0.171 175.777 175.510 0.160 0.000 1.072 197 N CA 0.910 54.028 53.050 0.114 0.000 0.710 197 N CB -1.145 37.399 38.487 0.093 0.000 0.993 197 N HN 0.538 nan 8.380 nan 0.000 0.547 198 L N -2.276 118.999 121.223 0.087 0.000 3.086 198 L HA 0.389 4.735 4.340 0.009 0.000 0.274 198 L C 1.886 178.735 176.870 -0.035 0.000 1.184 198 L CA 0.357 55.186 54.840 -0.019 0.000 1.002 198 L CB 0.249 42.291 42.059 -0.029 0.000 1.383 198 L HN 0.304 nan 8.230 nan 0.000 0.582 199 A N 0.593 123.458 122.820 0.075 0.000 1.933 199 A HA -0.235 4.091 4.320 0.009 0.000 0.218 199 A C 1.851 179.485 177.584 0.084 0.000 1.175 199 A CA 1.982 54.061 52.037 0.070 0.000 0.628 199 A CB -0.856 18.196 19.000 0.087 0.000 0.814 199 A HN 0.742 nan 8.150 nan 0.000 0.444 200 H N -1.310 117.776 119.070 0.027 0.000 2.543 200 H HA 0.309 4.871 4.556 0.009 0.000 0.269 200 H C 0.916 176.281 175.328 0.061 0.000 1.005 200 H CA 0.842 56.913 56.048 0.038 0.000 1.146 200 H CB -0.110 29.670 29.762 0.029 0.000 1.353 200 H HN 0.622 nan 8.280 nan 0.000 0.595 201 K N -0.974 119.273 120.400 -0.256 0.000 2.585 201 K HA 0.197 4.523 4.320 0.009 0.000 0.210 201 K C -0.709 175.886 176.600 -0.007 0.000 1.294 201 K CA -0.305 55.886 56.287 -0.160 0.000 1.025 201 K CB 0.778 33.087 32.500 -0.318 0.000 1.076 201 K HN 0.012 nan 8.250 nan 0.000 0.613 202 T N 1.880 116.443 114.554 0.016 0.000 2.791 202 T HA 0.328 4.684 4.350 0.009 0.000 0.288 202 T C -1.578 173.214 174.700 0.152 0.000 0.999 202 T CA -0.529 61.621 62.100 0.083 0.000 0.952 202 T CB 0.665 69.548 68.868 0.026 0.000 0.938 202 T HN 0.204 nan 8.240 nan 0.000 0.444 203 F N 4.696 124.702 119.950 0.094 0.000 2.444 203 F HA 0.452 4.984 4.527 0.009 0.000 0.360 203 F C -0.087 175.763 175.800 0.083 0.000 1.106 203 F CA -0.700 57.363 58.000 0.105 0.000 1.170 203 F CB 0.534 39.644 39.000 0.184 0.000 1.113 203 F HN 0.246 nan 8.300 nan 0.000 0.521 204 V N 8.601 128.375 119.914 -0.234 0.000 2.339 204 V HA 0.086 4.212 4.120 0.009 0.000 0.261 204 V C -0.158 175.821 176.094 -0.192 0.000 1.058 204 V CA -0.568 61.662 62.300 -0.117 0.000 0.897 204 V CB 0.673 32.424 31.823 -0.120 0.000 1.052 204 V HN 0.582 nan 8.190 nan 0.000 0.480 205 L N 5.650 126.947 121.223 0.123 0.000 2.358 205 L HA 0.391 4.737 4.340 0.009 0.000 0.274 205 L C 0.645 177.593 176.870 0.130 0.000 1.136 205 L CA 0.689 55.662 54.840 0.221 0.000 0.970 205 L CB 0.855 43.153 42.059 0.398 0.000 1.314 205 L HN 0.606 nan 8.230 nan 0.000 0.427 206 S N 3.556 119.296 115.700 0.067 0.000 2.531 206 S HA 0.202 4.677 4.470 0.009 0.000 0.279 206 S C -0.267 174.410 174.600 0.129 0.000 1.305 206 S CA -0.216 58.050 58.200 0.109 0.000 1.058 206 S CB 0.158 63.390 63.200 0.053 0.000 0.899 206 S HN 0.426 nan 8.310 nan 0.000 0.493 207 Y N 4.407 124.735 120.300 0.047 0.000 2.570 207 Y HA 0.303 4.859 4.550 0.010 0.000 0.336 207 Y C 1.335 177.245 175.900 0.016 0.000 1.284 207 Y CA -0.263 57.871 58.100 0.056 0.000 1.761 207 Y CB -0.605 37.888 38.460 0.056 0.000 1.724 207 Y HN 0.872 nan 8.280 nan 0.000 0.455 208 A N 2.457 125.343 122.820 0.110 0.000 1.902 208 A HA 0.095 4.421 4.320 0.009 0.000 0.217 208 A C 1.475 179.070 177.584 0.019 0.000 1.181 208 A CA 1.326 53.395 52.037 0.055 0.000 0.623 208 A CB -0.283 18.739 19.000 0.038 0.000 0.818 208 A HN 0.549 nan 8.150 nan 0.000 0.443 209 A N -0.256 122.582 122.820 0.029 0.000 2.536 209 A HA 0.568 4.894 4.320 0.009 0.000 0.329 209 A C -0.174 177.372 177.584 -0.063 0.000 1.321 209 A CA -0.444 51.550 52.037 -0.073 0.000 0.804 209 A CB 0.120 19.148 19.000 0.047 0.000 1.126 209 A HN 0.270 nan 8.150 nan 0.000 0.480 210 K N 3.039 123.353 120.400 -0.143 0.000 2.449 210 K HA 0.560 4.885 4.320 0.009 0.000 0.257 210 K C -1.458 175.056 176.600 -0.144 0.000 0.989 210 K CA -0.367 55.908 56.287 -0.019 0.000 0.916 210 K CB 0.450 32.990 32.500 0.068 0.000 1.136 210 K HN 0.480 nan 8.250 nan 0.000 0.439 211 F N 1.142 121.036 119.950 -0.093 0.000 2.377 211 F HA 0.241 4.773 4.527 0.007 0.000 0.328 211 F C 1.019 176.837 175.800 0.031 0.000 1.094 211 F CA -0.512 57.426 58.000 -0.103 0.000 1.093 211 F CB 1.335 40.122 39.000 -0.354 0.000 1.214 211 F HN 0.374 nan 8.300 nan 0.000 0.518 212 S N 0.313 116.167 115.700 0.256 0.000 2.554 212 S HA 0.894 5.370 4.470 0.009 0.000 0.278 212 S C -0.085 174.639 174.600 0.207 0.000 1.242 212 S CA -0.213 58.144 58.200 0.263 0.000 1.051 212 S CB 1.380 64.672 63.200 0.153 0.000 0.986 212 S HN 1.102 nan 8.310 nan 0.000 0.502 213 G N 0.443 109.348 108.800 0.176 0.000 2.548 213 G HA2 0.285 4.251 3.960 0.009 0.000 0.301 213 G HA3 0.285 4.251 3.960 0.009 0.000 0.301 213 G C -0.721 174.153 174.900 -0.042 0.000 1.349 213 G CA -0.882 44.225 45.100 0.012 0.000 0.792 213 G HN 0.672 nan 8.290 nan 0.000 0.481 214 N N -0.527 118.111 118.700 -0.104 0.000 2.322 214 N HA 0.131 4.877 4.740 0.009 0.000 0.216 214 N C 0.903 176.306 175.510 -0.177 0.000 1.144 214 N CA -0.175 52.818 53.050 -0.095 0.000 0.830 214 N CB -0.007 38.435 38.487 -0.075 0.000 1.034 214 N HN 0.335 nan 8.380 nan 0.000 0.484 215 L N 0.068 121.089 121.223 -0.336 0.000 2.607 215 L HA 0.112 4.457 4.340 0.009 0.000 0.228 215 L C 0.713 177.363 176.870 -0.367 0.000 1.123 215 L CA 0.042 54.645 54.840 -0.395 0.000 0.890 215 L CB -0.031 41.736 42.059 -0.486 0.000 1.103 215 L HN 0.220 nan 8.230 nan 0.000 0.468 216 Y N 0.256 120.529 120.300 -0.045 0.000 2.479 216 Y HA 0.426 4.982 4.550 0.009 0.000 0.283 216 Y C 1.331 177.199 175.900 -0.052 0.000 1.109 216 Y CA -0.286 57.786 58.100 -0.047 0.000 1.239 216 Y CB 0.490 38.921 38.460 -0.049 0.000 1.108 216 Y HN -0.004 nan 8.280 nan 0.000 0.548 217 G N 0.120 108.971 108.800 0.086 0.000 2.658 217 G HA2 0.395 4.361 3.960 0.009 0.000 0.301 217 G HA3 0.395 4.361 3.960 0.009 0.000 0.301 217 G C -3.066 171.840 174.900 0.010 0.000 1.481 217 G CA -1.265 43.853 45.100 0.030 0.000 0.931 217 G HN -0.303 nan 8.290 nan 0.000 0.573 218 P HA 0.400 nan 4.420 nan 0.000 0.269 218 P C 0.369 177.668 177.300 -0.001 0.000 1.200 218 P CA 1.031 64.124 63.100 -0.011 0.000 0.779 218 P CB 1.024 32.716 31.700 -0.013 0.000 0.841 235 Y N 1.831 122.066 120.300 -0.107 0.000 2.677 235 Y HA 0.376 4.931 4.550 0.009 0.000 0.335 235 Y C 0.885 176.728 175.900 -0.094 0.000 1.162 235 Y CA 0.885 58.931 58.100 -0.090 0.000 1.483 235 Y CB -0.020 38.391 38.460 -0.081 0.000 1.209 235 Y HN 0.642 nan 8.280 nan 0.000 0.528 236 Q N 3.208 123.018 119.800 0.016 0.000 2.380 236 Q HA 0.322 4.668 4.340 0.009 0.000 0.245 236 Q C -1.286 174.684 176.000 -0.049 0.000 0.893 236 Q CA -0.628 55.163 55.803 -0.020 0.000 0.922 236 Q CB 1.910 30.648 28.738 -0.001 0.000 1.432 236 Q HN 0.601 nan 8.270 nan 0.000 0.434 237 L N 3.704 124.843 121.223 -0.139 0.000 2.485 237 L HA 0.241 4.586 4.340 0.009 0.000 0.275 237 L C -1.992 174.909 176.870 0.052 0.000 1.207 237 L CA -1.393 53.353 54.840 -0.155 0.000 0.855 237 L CB -0.372 41.387 42.059 -0.500 0.000 1.114 237 L HN 0.268 nan 8.230 nan 0.000 0.485 238 P HA 0.185 nan 4.420 nan 0.000 0.279 238 P C -2.117 175.416 177.300 0.388 0.000 1.239 238 P CA -1.867 61.353 63.100 0.200 0.000 0.789 238 P CB 0.460 32.234 31.700 0.123 0.000 0.933 239 P HA -0.226 nan 4.420 nan 0.000 0.218 239 P C 1.093 178.559 177.300 0.277 0.000 1.152 239 P CA 1.976 65.300 63.100 0.375 0.000 0.857 239 P CB -0.481 31.361 31.700 0.236 0.000 0.787 240 A N -0.565 122.378 122.820 0.204 0.000 2.208 240 A HA 0.270 4.596 4.320 0.009 0.000 0.209 240 A C 1.692 179.386 177.584 0.185 0.000 1.161 240 A CA 0.495 52.622 52.037 0.151 0.000 0.782 240 A CB -1.182 17.876 19.000 0.096 0.000 0.816 240 A HN 0.256 nan 8.150 nan 0.000 0.477 241 G N -0.046 108.907 108.800 0.255 0.000 2.852 241 G HA2 0.208 4.173 3.960 0.009 0.000 0.280 241 G HA3 0.208 4.173 3.960 0.009 0.000 0.280 241 G C 0.787 175.848 174.900 0.268 0.000 0.731 241 G CA -0.110 45.121 45.100 0.217 0.000 2.037 241 G HN 0.520 nan 8.290 nan 0.000 0.560 242 R N 1.392 122.016 120.500 0.206 0.000 2.066 242 R HA -0.002 4.343 4.340 0.009 0.000 0.224 242 R C 2.624 179.006 176.300 0.137 0.000 1.122 242 R CA 1.241 57.460 56.100 0.198 0.000 0.974 242 R CB -0.293 30.089 30.300 0.137 0.000 0.871 242 R HN 0.475 nan 8.270 nan 0.000 0.435 243 G N 1.216 110.074 108.800 0.097 0.000 2.422 243 G HA2 -0.230 3.736 3.960 0.009 0.000 0.218 243 G HA3 -0.230 3.736 3.960 0.009 0.000 0.218 243 G C 1.449 176.382 174.900 0.056 0.000 1.146 243 G CA 0.511 45.652 45.100 0.068 0.000 0.769 243 G HN 0.215 nan 8.290 nan 0.000 0.547 244 L N 0.503 121.758 121.223 0.053 0.000 2.093 244 L HA -0.019 4.326 4.340 0.009 0.000 0.208 244 L C 3.400 180.273 176.870 0.005 0.000 1.085 244 L CA 0.914 55.767 54.840 0.021 0.000 0.755 244 L CB -0.323 41.737 42.059 0.003 0.000 0.904 244 L HN 0.313 nan 8.230 nan 0.000 0.435 245 A N 0.128 122.962 122.820 0.024 0.000 1.933 245 A HA -0.210 4.115 4.320 0.009 0.000 0.218 245 A C 2.355 179.970 177.584 0.051 0.000 1.175 245 A CA 1.510 53.555 52.037 0.013 0.000 0.628 245 A CB -0.420 18.680 19.000 0.166 0.000 0.814 245 A HN 0.330 nan 8.150 nan 0.000 0.444 246 R N -0.827 119.715 120.500 0.071 0.000 2.073 246 R HA -0.029 4.316 4.340 0.009 0.000 0.229 246 R C 2.414 178.737 176.300 0.039 0.000 1.120 246 R CA 1.423 57.560 56.100 0.061 0.000 0.967 246 R CB -0.235 30.104 30.300 0.064 0.000 0.862 246 R HN 0.485 nan 8.270 nan 0.000 0.436 247 R N 0.226 120.744 120.500 0.031 0.000 2.115 247 R HA 0.011 4.357 4.340 0.009 0.000 0.226 247 R C 2.243 178.552 176.300 0.016 0.000 1.100 247 R CA 1.194 57.308 56.100 0.022 0.000 0.980 247 R CB -0.223 30.089 30.300 0.020 0.000 0.875 247 R HN 0.176 nan 8.270 nan 0.000 0.445 248 A N 1.028 123.854 122.820 0.009 0.000 1.969 248 A HA -0.073 4.252 4.320 0.009 0.000 0.218 248 A C 2.098 179.686 177.584 0.008 0.000 1.169 248 A CA 0.945 52.984 52.037 0.002 0.000 0.635 248 A CB -0.348 18.639 19.000 -0.022 0.000 0.810 248 A HN 0.156 nan 8.150 nan 0.000 0.445 249 L N -0.907 120.326 121.223 0.018 0.000 2.027 249 L HA -0.183 4.162 4.340 0.009 0.000 0.206 249 L C 2.661 179.541 176.870 0.017 0.000 1.074 249 L CA 1.895 56.749 54.840 0.024 0.000 0.745 249 L CB -0.361 41.722 42.059 0.040 0.000 0.898 249 L HN 0.562 nan 8.230 nan 0.000 0.433 250 E N 0.039 120.249 120.200 0.018 0.000 2.077 250 E HA -0.277 4.078 4.350 0.009 0.000 0.193 250 E C 2.335 178.939 176.600 0.007 0.000 0.989 250 E CA 1.061 57.469 56.400 0.013 0.000 0.800 250 E CB 0.058 29.768 29.700 0.016 0.000 0.746 250 E HN 0.256 nan 8.360 nan 0.000 0.452 251 R N 0.925 121.429 120.500 0.007 0.000 2.088 251 R HA -0.126 4.219 4.340 0.009 0.000 0.232 251 R C 0.342 176.640 176.300 -0.004 0.000 1.136 251 R CA 1.740 57.841 56.100 0.002 0.000 0.926 251 R CB -0.370 29.933 30.300 0.004 0.000 0.837 251 R HN 0.100 nan 8.270 nan 0.000 0.429 255 E N 1.117 121.305 120.200 -0.020 0.000 2.502 255 E HA 0.281 4.637 4.350 0.009 0.000 0.194 255 E C 1.313 177.893 176.600 -0.032 0.000 1.062 255 E CA 0.607 56.993 56.400 -0.023 0.000 0.867 255 E CB 0.221 29.908 29.700 -0.023 0.000 0.888 255 E HN 0.620 nan 8.360 nan 0.000 0.510 256 G N 0.896 109.672 108.800 -0.040 0.000 2.229 256 G HA2 -0.212 3.753 3.960 0.009 0.000 0.189 256 G HA3 -0.212 3.753 3.960 0.009 0.000 0.189 256 G C 0.413 175.258 174.900 -0.092 0.000 1.000 256 G CA -0.234 44.832 45.100 -0.056 0.000 0.663 256 G HN 0.408 nan 8.290 nan 0.000 0.493 257 A N 0.504 123.269 122.820 -0.091 0.000 2.531 257 A HA 0.474 4.800 4.320 0.009 0.000 0.236 257 A C 1.022 178.473 177.584 -0.221 0.000 1.062 257 A CA 1.168 53.121 52.037 -0.141 0.000 0.760 257 A CB 0.231 19.180 19.000 -0.084 0.000 0.995 257 A HN 0.237 nan 8.150 nan 0.000 0.501 258 D N 1.020 121.152 120.400 -0.447 0.000 2.389 258 D HA 0.236 4.882 4.640 0.009 0.000 0.206 258 D C 0.745 176.749 176.300 -0.494 0.000 1.055 258 D CA 1.298 54.946 54.000 -0.588 0.000 0.856 258 D CB 0.723 40.878 40.800 -1.076 0.000 0.957 258 D HN 0.715 nan 8.370 nan 0.000 0.509 259 G N 0.213 108.795 108.800 -0.364 0.000 2.692 259 G HA2 0.555 4.521 3.960 0.009 0.000 0.291 259 G HA3 0.555 4.521 3.960 0.009 0.000 0.291 259 G C -1.436 173.493 174.900 0.047 0.000 1.423 259 G CA -0.412 44.743 45.100 0.092 0.000 0.843 259 G HN -0.105 nan 8.290 nan 0.000 0.486 260 I N 0.301 120.911 120.570 0.066 0.000 2.828 260 I HA 0.538 4.714 4.170 0.009 0.000 0.302 260 I C -0.596 175.523 176.117 0.003 0.000 1.101 260 I CA -0.753 60.565 61.300 0.029 0.000 1.031 260 I CB 2.163 40.180 38.000 0.029 0.000 1.231 260 I HN 0.333 nan 8.210 nan 0.000 0.427 261 I N 4.283 124.833 120.570 -0.033 0.000 2.569 261 I HA 0.478 4.654 4.170 0.009 0.000 0.296 261 I C -0.742 175.378 176.117 0.005 0.000 1.028 261 I CA -0.976 60.271 61.300 -0.088 0.000 1.082 261 I CB 2.585 40.384 38.000 -0.335 0.000 1.264 261 I HN 0.069 nan 8.210 nan 0.000 0.429 262 V N 5.597 125.534 119.914 0.039 0.000 2.409 262 V HA 0.441 4.566 4.120 0.009 0.000 0.291 262 V C -0.354 175.824 176.094 0.140 0.000 1.020 262 V CA -0.591 61.783 62.300 0.123 0.000 0.848 262 V CB 1.772 33.685 31.823 0.150 0.000 0.990 262 V HN 0.672 nan 8.190 nan 0.000 0.430 263 K N 6.947 127.450 120.400 0.172 0.000 2.482 263 K HA 0.615 4.941 4.320 0.009 0.000 0.251 263 K C -2.901 173.735 176.600 0.060 0.000 0.936 263 K CA -1.687 54.680 56.287 0.133 0.000 0.791 263 K CB 3.077 35.660 32.500 0.139 0.000 1.213 263 K HN 0.308 nan 8.250 nan 0.000 0.428 264 P HA 0.162 nan 4.420 nan 0.000 0.288 264 P C -0.323 177.114 177.300 0.228 0.000 1.291 264 P CA -0.367 62.782 63.100 0.082 0.000 0.766 264 P CB 0.713 32.479 31.700 0.110 0.000 1.242 265 S N -1.793 114.099 115.700 0.320 0.000 3.066 265 S HA -0.001 4.475 4.470 0.009 0.000 0.235 265 S C 1.830 176.718 174.600 0.480 0.000 0.995 265 S CA 0.668 59.037 58.200 0.281 0.000 0.835 265 S CB -1.021 62.057 63.200 -0.203 0.000 0.814 265 S HN 0.410 nan 8.310 nan 0.000 0.594 266 T N 2.090 117.020 114.554 0.626 0.000 2.699 266 T HA -0.090 4.265 4.350 0.009 0.000 0.268 266 T C 1.011 175.771 174.700 0.099 0.000 1.036 266 T CA 1.544 63.878 62.100 0.390 0.000 1.147 266 T CB -0.417 68.651 68.868 0.334 0.000 0.862 266 T HN 0.304 nan 8.240 nan 0.000 0.446 267 F N -0.487 119.536 119.950 0.122 0.000 2.811 267 F HA 0.236 4.769 4.527 0.009 0.000 0.301 267 F C 0.553 175.941 175.800 -0.686 0.000 1.151 267 F CA -0.209 57.661 58.000 -0.217 0.000 1.412 267 F CB -0.162 38.707 39.000 -0.217 0.000 1.113 267 F HN 0.207 nan 8.300 nan 0.000 0.579 268 Y N -1.332 119.021 120.300 0.088 0.000 2.721 268 Y HA 0.283 4.838 4.550 0.008 0.000 0.251 268 Y C 1.354 177.273 175.900 0.032 0.000 1.136 268 Y CA -0.549 57.529 58.100 -0.038 0.000 1.142 268 Y CB -0.358 38.028 38.460 -0.123 0.000 1.212 268 Y HN -0.069 nan 8.280 nan 0.000 0.565 269 L N 0.465 121.747 121.223 0.098 0.000 2.127 269 L HA -0.263 4.083 4.340 0.009 0.000 0.211 269 L C 2.113 179.031 176.870 0.079 0.000 1.089 269 L CA 1.876 56.783 54.840 0.110 0.000 0.757 269 L CB -0.263 41.840 42.059 0.074 0.000 0.899 269 L HN 0.435 nan 8.230 nan 0.000 0.434 270 D N 0.260 120.682 120.400 0.036 0.000 2.178 270 D HA -0.197 4.448 4.640 0.009 0.000 0.202 270 D C 2.050 178.404 176.300 0.089 0.000 0.974 270 D CA 1.053 55.078 54.000 0.043 0.000 0.841 270 D CB -0.185 40.623 40.800 0.013 0.000 0.953 270 D HN 0.234 nan 8.370 nan 0.000 0.478 271 I N 1.250 121.899 120.570 0.132 0.000 2.315 271 I HA -0.160 4.016 4.170 0.009 0.000 0.248 271 I C 2.662 178.883 176.117 0.173 0.000 1.117 271 I CA 0.398 61.819 61.300 0.202 0.000 1.404 271 I CB -0.972 37.231 38.000 0.338 0.000 1.071 271 I HN -0.040 nan 8.210 nan 0.000 0.419 272 V N 1.167 121.176 119.914 0.158 0.000 2.515 272 V HA -0.212 3.913 4.120 0.009 0.000 0.250 272 V C 2.685 178.837 176.094 0.097 0.000 1.058 272 V CA 1.473 63.848 62.300 0.125 0.000 1.064 272 V CB -0.847 31.052 31.823 0.127 0.000 0.675 272 V HN 0.324 nan 8.190 nan 0.000 0.461 273 R N 0.955 121.509 120.500 0.090 0.000 2.092 273 R HA -0.123 4.222 4.340 0.009 0.000 0.231 273 R C 1.763 178.102 176.300 0.065 0.000 1.119 273 R CA 1.715 57.855 56.100 0.067 0.000 0.970 273 R CB -0.811 29.522 30.300 0.055 0.000 0.864 273 R HN 0.455 nan 8.270 nan 0.000 0.440 274 D N 0.039 120.486 120.400 0.078 0.000 2.117 274 D HA -0.037 4.609 4.640 0.009 0.000 0.198 274 D C 1.609 177.951 176.300 0.071 0.000 0.982 274 D CA 1.693 55.739 54.000 0.075 0.000 0.828 274 D CB -0.212 40.645 40.800 0.095 0.000 0.967 274 D HN 0.364 nan 8.370 nan 0.000 0.464 275 A N 0.798 123.667 122.820 0.081 0.000 2.015 275 A HA -0.141 4.184 4.320 0.009 0.000 0.219 275 A C 2.247 179.863 177.584 0.054 0.000 1.163 275 A CA 1.930 54.008 52.037 0.069 0.000 0.646 275 A CB -0.494 18.553 19.000 0.079 0.000 0.806 275 A HN 0.280 nan 8.150 nan 0.000 0.448 276 S N -0.544 115.188 115.700 0.054 0.000 2.481 276 S HA -0.092 4.384 4.470 0.009 0.000 0.231 276 S C 1.441 176.063 174.600 0.036 0.000 0.996 276 S CA 1.278 59.503 58.200 0.043 0.000 0.942 276 S CB -0.173 63.053 63.200 0.044 0.000 0.768 276 S HN 0.589 nan 8.310 nan 0.000 0.520 277 E N 0.878 121.101 120.200 0.038 0.000 2.206 277 E HA 0.239 4.594 4.350 0.009 0.000 0.195 277 E C 2.072 178.690 176.600 0.030 0.000 0.935 277 E CA 0.438 56.857 56.400 0.032 0.000 0.875 277 E CB -0.392 29.327 29.700 0.032 0.000 0.841 277 E HN 0.527 nan 8.360 nan 0.000 0.477 278 I N 0.935 121.526 120.570 0.035 0.000 2.179 278 I HA -0.207 3.969 4.170 0.009 0.000 0.242 278 I C 1.330 177.463 176.117 0.026 0.000 1.088 278 I CA 0.903 62.222 61.300 0.031 0.000 1.357 278 I CB 0.040 38.062 38.000 0.037 0.000 1.051 278 I HN 0.017 nan 8.210 nan 0.000 0.409 279 C N 1.903 121.220 119.300 0.028 0.000 2.352 279 C HA 0.121 4.587 4.460 0.009 0.000 0.321 279 C C 2.129 177.134 174.990 0.024 0.000 1.407 279 C CA -0.948 58.084 59.018 0.024 0.000 1.783 279 C CB -1.721 26.034 27.740 0.026 0.000 2.698 279 C HN 0.459 nan 8.230 nan 0.000 0.555 280 K N 0.676 121.089 120.400 0.023 0.000 2.074 280 K HA -0.197 4.129 4.320 0.009 0.000 0.209 280 K C 0.638 177.250 176.600 0.020 0.000 1.048 280 K CA 1.888 58.187 56.287 0.021 0.000 0.926 280 K CB -0.147 32.364 32.500 0.018 0.000 0.713 280 K HN 0.366 nan 8.250 nan 0.000 0.444 281 D N 0.702 121.112 120.400 0.017 0.000 2.328 281 D HA 0.139 4.785 4.640 0.009 0.000 0.226 281 D C 0.258 176.573 176.300 0.024 0.000 1.066 281 D CA 0.393 54.404 54.000 0.018 0.000 0.861 281 D CB 0.185 40.993 40.800 0.013 0.000 0.912 281 D HN 0.235 nan 8.370 nan 0.000 0.521 282 L N 0.923 122.163 121.223 0.028 0.000 2.342 282 L HA 0.378 4.724 4.340 0.009 0.000 0.271 282 L C -2.428 174.477 176.870 0.058 0.000 1.008 282 L CA -2.163 52.703 54.840 0.042 0.000 0.818 282 L CB 2.095 44.168 42.059 0.023 0.000 1.296 282 L HN -0.420 nan 8.230 nan 0.000 0.427 283 P HA 0.122 nan 4.420 nan 0.000 0.267 283 P C -0.725 176.616 177.300 0.069 0.000 1.209 283 P CA 0.041 63.188 63.100 0.077 0.000 0.763 283 P CB 0.290 32.055 31.700 0.107 0.000 0.816 284 I N 3.300 123.889 120.570 0.032 0.000 2.440 284 I HA 0.256 4.432 4.170 0.009 0.000 0.294 284 I C 0.484 176.593 176.117 -0.014 0.000 0.995 284 I CA -0.565 60.748 61.300 0.021 0.000 1.306 284 I CB 1.157 39.173 38.000 0.026 0.000 1.407 284 I HN 0.395 nan 8.210 nan 0.000 0.501 285 C N 5.595 124.874 119.300 -0.035 0.000 2.441 285 C HA 0.846 5.312 4.460 0.009 0.000 0.318 285 C C 0.212 175.124 174.990 -0.131 0.000 1.222 285 C CA -0.261 58.700 59.018 -0.096 0.000 1.474 285 C CB 0.559 28.233 27.740 -0.111 0.000 2.125 285 C HN 0.929 nan 8.230 nan 0.000 0.479 286 A N 4.372 127.053 122.820 -0.232 0.000 2.303 286 A HA 0.692 5.018 4.320 0.009 0.000 0.317 286 A C -1.485 175.895 177.584 -0.341 0.000 1.149 286 A CA -0.291 51.524 52.037 -0.369 0.000 0.822 286 A CB 0.607 19.110 19.000 -0.829 0.000 1.131 286 A HN 1.065 nan 8.150 nan 0.000 0.493 287 Y N 1.927 122.037 120.300 -0.318 0.000 2.447 287 Y HA 0.233 4.788 4.550 0.009 0.000 0.325 287 Y C 0.127 175.996 175.900 -0.052 0.000 0.976 287 Y CA -0.805 57.198 58.100 -0.163 0.000 1.280 287 Y CB 0.423 38.861 38.460 -0.036 0.000 1.104 287 Y HN 0.794 nan 8.280 nan 0.000 0.486 288 H N 6.491 125.626 119.070 0.110 0.000 3.232 288 H HA 0.303 4.865 4.556 0.009 0.000 0.254 288 H C 0.062 175.724 175.328 0.557 0.000 1.213 288 H CA -0.291 55.934 56.048 0.296 0.000 1.503 288 H CB 0.233 30.158 29.762 0.273 0.000 1.563 288 H HN 0.594 nan 8.280 nan 0.000 0.490 289 V N 2.987 123.123 119.914 0.369 0.000 2.999 289 V HA -0.075 4.051 4.120 0.009 0.000 0.307 289 V C 1.478 177.755 176.094 0.305 0.000 1.084 289 V CA 0.397 62.873 62.300 0.294 0.000 1.155 289 V CB 1.196 33.053 31.823 0.056 0.000 0.975 289 V HN 0.867 nan 8.190 nan 0.000 0.490 290 S N 2.875 118.802 115.700 0.377 0.000 2.380 290 S HA -0.154 4.322 4.470 0.009 0.000 0.229 290 S C 1.862 176.548 174.600 0.143 0.000 1.043 290 S CA 1.547 59.862 58.200 0.192 0.000 1.038 290 S CB -1.406 61.808 63.200 0.022 0.000 0.872 290 S HN 1.578 nan 8.310 nan 0.000 0.456 291 G N 0.992 109.829 108.800 0.061 0.000 2.443 291 G HA2 -0.039 3.927 3.960 0.009 0.000 0.219 291 G HA3 -0.039 3.927 3.960 0.009 0.000 0.219 291 G C 1.380 176.293 174.900 0.022 0.000 1.131 291 G CA 0.605 45.705 45.100 0.000 0.000 0.775 291 G HN 0.650 nan 8.290 nan 0.000 0.547 292 E N -0.752 119.473 120.200 0.042 0.000 2.076 292 E HA -0.071 4.285 4.350 0.009 0.000 0.190 292 E C 2.027 178.705 176.600 0.129 0.000 0.979 292 E CA 0.571 57.041 56.400 0.117 0.000 0.807 292 E CB -0.229 29.558 29.700 0.145 0.000 0.761 292 E HN 0.484 nan 8.360 nan 0.000 0.454 293 Y N 1.900 122.136 120.300 -0.106 0.000 2.128 293 Y HA -0.150 4.405 4.550 0.009 0.000 0.284 293 Y C 1.053 177.098 175.900 0.241 0.000 1.154 293 Y CA 0.991 59.168 58.100 0.129 0.000 1.149 293 Y CB -0.529 38.063 38.460 0.219 0.000 0.976 293 Y HN -0.071 nan 8.280 nan 0.000 0.505 297 H N 0.742 119.776 119.070 -0.060 0.000 2.326 297 H HA 0.039 4.601 4.556 0.010 0.000 0.301 297 H C 2.015 177.316 175.328 -0.046 0.000 1.081 297 H CA 1.875 57.866 56.048 -0.094 0.000 1.334 297 H CB 0.299 29.916 29.762 -0.241 0.000 1.385 297 H HN 0.425 nan 8.280 nan 0.000 0.504 298 A N 1.202 124.075 122.820 0.088 0.000 1.851 298 A HA -0.162 4.164 4.320 0.009 0.000 0.216 298 A C 2.720 180.330 177.584 0.043 0.000 1.195 298 A CA 2.176 54.244 52.037 0.051 0.000 0.622 298 A CB -1.114 17.906 19.000 0.033 0.000 0.831 298 A HN 0.456 nan 8.150 nan 0.000 0.444 299 A N -0.268 122.578 122.820 0.043 0.000 1.948 299 A HA 0.056 4.382 4.320 0.009 0.000 0.220 299 A C 2.509 180.108 177.584 0.025 0.000 1.177 299 A CA 2.523 54.581 52.037 0.035 0.000 0.636 299 A CB -1.102 17.924 19.000 0.043 0.000 0.815 299 A HN 1.153 nan 8.150 nan 0.000 0.449 300 A N 0.810 123.643 122.820 0.022 0.000 1.845 300 A HA -0.211 4.115 4.320 0.009 0.000 0.215 300 A C 1.977 179.577 177.584 0.027 0.000 1.195 300 A CA 1.861 53.906 52.037 0.014 0.000 0.616 300 A CB -0.822 18.176 19.000 -0.004 0.000 0.832 300 A HN 0.792 nan 8.150 nan 0.000 0.443 301 E N -0.206 120.021 120.200 0.045 0.000 2.204 301 E HA -0.219 4.137 4.350 0.009 0.000 0.195 301 E C 1.676 178.293 176.600 0.027 0.000 0.990 301 E CA 1.531 57.956 56.400 0.042 0.000 0.821 301 E CB -0.253 29.478 29.700 0.050 0.000 0.750 301 E HN 0.591 nan 8.360 nan 0.000 0.477 302 K N 0.522 120.937 120.400 0.024 0.000 2.458 302 K HA 0.088 4.414 4.320 0.009 0.000 0.194 302 K C 0.870 177.477 176.600 0.013 0.000 1.024 302 K CA 0.675 56.973 56.287 0.017 0.000 1.108 302 K CB -0.028 32.482 32.500 0.017 0.000 0.846 302 K HN 0.275 nan 8.250 nan 0.000 0.518 303 G N 0.427 109.234 108.800 0.013 0.000 2.249 303 G HA2 -0.236 3.730 3.960 0.009 0.000 0.273 303 G HA3 -0.236 3.730 3.960 0.009 0.000 0.273 303 G C 0.552 175.454 174.900 0.003 0.000 1.036 303 G CA 0.402 45.506 45.100 0.006 0.000 0.824 303 G HN 0.224 nan 8.290 nan 0.000 0.504 304 V N -0.956 118.962 119.914 0.007 0.000 2.951 304 V HA 0.281 4.407 4.120 0.009 0.000 0.255 304 V C 1.514 177.608 176.094 0.000 0.000 1.088 304 V CA 1.931 64.235 62.300 0.006 0.000 1.109 304 V CB 0.248 32.079 31.823 0.014 0.000 0.724 304 V HN 1.439 nan 8.190 nan 0.000 0.471 305 V N -3.105 116.808 119.914 -0.002 0.000 3.282 305 V HA 0.591 4.716 4.120 0.009 0.000 0.295 305 V C -1.865 174.218 176.094 -0.019 0.000 1.451 305 V CA -1.177 61.117 62.300 -0.011 0.000 1.062 305 V CB 2.215 34.035 31.823 -0.006 0.000 1.128 305 V HN 0.105 nan 8.190 nan 0.000 0.456 306 D N 1.158 121.537 120.400 -0.035 0.000 2.359 306 D HA 0.427 5.073 4.640 0.009 0.000 0.230 306 D C 0.835 177.096 176.300 -0.066 0.000 1.118 306 D CA -0.243 53.727 54.000 -0.051 0.000 0.844 306 D CB 1.552 42.308 40.800 -0.074 0.000 1.059 306 D HN 0.785 nan 8.370 nan 0.000 0.493 307 L N 5.104 126.294 121.223 -0.055 0.000 2.011 307 L HA -0.249 4.096 4.340 0.009 0.000 0.225 307 L C 2.106 178.917 176.870 -0.098 0.000 1.084 307 L CA 2.210 57.014 54.840 -0.061 0.000 0.791 307 L CB -0.485 41.541 42.059 -0.055 0.000 0.898 307 L HN 0.572 nan 8.230 nan 0.000 0.440 308 K N -1.926 118.344 120.400 -0.217 0.000 2.097 308 K HA -0.169 4.157 4.320 0.009 0.000 0.206 308 K C 1.824 178.231 176.600 -0.322 0.000 1.049 308 K CA 1.935 57.850 56.287 -0.621 0.000 0.933 308 K CB -0.224 31.767 32.500 -0.848 0.000 0.717 308 K HN 0.471 nan 8.250 nan 0.000 0.442 309 T N 1.020 115.449 114.554 -0.208 0.000 2.777 309 T HA -0.094 4.261 4.350 0.009 0.000 0.266 309 T C 1.637 176.314 174.700 -0.039 0.000 1.040 309 T CA 1.165 63.190 62.100 -0.125 0.000 1.141 309 T CB -0.112 68.682 68.868 -0.122 0.000 0.868 309 T HN 0.162 nan 8.240 nan 0.000 0.444 310 I N 1.185 121.733 120.570 -0.037 0.000 2.928 310 I HA 0.172 4.347 4.170 0.009 0.000 0.266 310 I C 2.231 178.365 176.117 0.028 0.000 1.234 310 I CA 0.018 61.320 61.300 0.002 0.000 1.483 310 I CB -0.471 37.536 38.000 0.013 0.000 1.097 310 I HN 0.151 nan 8.210 nan 0.000 0.455 311 A N -0.803 122.014 122.820 -0.005 0.000 1.935 311 A HA -0.044 4.282 4.320 0.009 0.000 0.214 311 A C 2.046 179.605 177.584 -0.041 0.000 1.178 311 A CA 0.877 52.880 52.037 -0.056 0.000 0.640 311 A CB -0.862 18.078 19.000 -0.101 0.000 0.825 311 A HN 0.345 nan 8.150 nan 0.000 0.447 312 F N 0.099 120.029 119.950 -0.033 0.000 2.163 312 F HA -0.037 4.495 4.527 0.009 0.000 0.297 312 F C 2.347 178.157 175.800 0.017 0.000 1.094 312 F CA 1.678 59.723 58.000 0.076 0.000 1.290 312 F CB -0.075 38.891 39.000 -0.056 0.000 1.017 312 F HN 0.332 nan 8.300 nan 0.000 0.483 313 E N 0.089 120.373 120.200 0.140 0.000 2.031 313 E HA -0.240 4.115 4.350 0.009 0.000 0.193 313 E C 2.406 178.974 176.600 -0.053 0.000 0.994 313 E CA 1.763 58.182 56.400 0.033 0.000 0.800 313 E CB -0.148 29.553 29.700 0.002 0.000 0.752 313 E HN 0.374 nan 8.360 nan 0.000 0.447 314 S N -0.075 115.586 115.700 -0.065 0.000 2.356 314 S HA -0.216 4.260 4.470 0.009 0.000 0.223 314 S C 1.858 176.068 174.600 -0.649 0.000 1.032 314 S CA 1.565 59.633 58.200 -0.220 0.000 1.005 314 S CB -0.645 62.549 63.200 -0.011 0.000 0.867 314 S HN 0.371 nan 8.310 nan 0.000 0.449 315 H N 1.030 119.723 119.070 -0.628 0.000 2.495 315 H HA 0.251 4.813 4.556 0.010 0.000 0.287 315 H C 2.260 177.351 175.328 -0.394 0.000 1.033 315 H CA 1.280 56.931 56.048 -0.661 0.000 1.307 315 H CB -0.276 29.270 29.762 -0.360 0.000 1.401 315 H HN 0.433 nan 8.280 nan 0.000 0.555 316 Q N -0.241 119.491 119.800 -0.113 0.000 2.389 316 Q HA 0.053 4.399 4.340 0.009 0.000 0.204 316 Q C 2.311 178.265 176.000 -0.076 0.000 0.944 316 Q CA 0.695 56.480 55.803 -0.030 0.000 0.908 316 Q CB 0.128 28.895 28.738 0.049 0.000 1.002 316 Q HN 0.574 nan 8.270 nan 0.000 0.493 317 G N -0.137 108.542 108.800 -0.201 0.000 2.408 317 G HA2 -0.206 3.760 3.960 0.009 0.000 0.217 317 G HA3 -0.206 3.760 3.960 0.009 0.000 0.217 317 G C 1.042 175.919 174.900 -0.038 0.000 1.150 317 G CA 0.279 45.281 45.100 -0.163 0.000 0.776 317 G HN 0.223 nan 8.290 nan 0.000 0.542 318 F N 0.440 120.381 119.950 -0.015 0.000 2.146 318 F HA 0.121 4.653 4.527 0.008 0.000 0.298 318 F C 2.484 178.272 175.800 -0.020 0.000 1.096 318 F CA 0.053 58.035 58.000 -0.029 0.000 1.275 318 F CB -1.022 37.922 39.000 -0.093 0.000 1.008 318 F HN 0.007 nan 8.300 nan 0.000 0.480 319 L N -0.169 121.145 121.223 0.152 0.000 2.056 319 L HA -0.122 4.224 4.340 0.009 0.000 0.207 319 L C 2.624 179.529 176.870 0.059 0.000 1.078 319 L CA 1.491 56.380 54.840 0.082 0.000 0.749 319 L CB -0.763 41.328 42.059 0.053 0.000 0.901 319 L HN 0.028 nan 8.230 nan 0.000 0.433 320 R N -0.368 120.159 120.500 0.045 0.000 2.090 320 R HA -0.087 4.258 4.340 0.009 0.000 0.228 320 R C 2.084 178.409 176.300 0.040 0.000 1.110 320 R CA 1.163 57.282 56.100 0.031 0.000 0.973 320 R CB -0.185 30.121 30.300 0.010 0.000 0.869 320 R HN 0.323 nan 8.270 nan 0.000 0.440 321 A N -0.553 122.305 122.820 0.063 0.000 2.119 321 A HA 0.111 4.437 4.320 0.009 0.000 0.217 321 A C 1.482 179.108 177.584 0.070 0.000 1.153 321 A CA 1.294 53.375 52.037 0.073 0.000 0.692 321 A CB -0.126 18.939 19.000 0.109 0.000 0.799 321 A HN 0.627 nan 8.150 nan 0.000 0.458 322 G N -2.999 105.842 108.800 0.067 0.000 2.318 322 G HA2 0.248 4.213 3.960 0.009 0.000 0.172 322 G HA3 0.248 4.213 3.960 0.009 0.000 0.172 322 G C 0.311 175.240 174.900 0.048 0.000 1.002 322 G CA 0.020 45.152 45.100 0.053 0.000 0.697 322 G HN 1.366 nan 8.290 nan 0.000 0.483 323 A N 0.436 123.292 122.820 0.061 0.000 2.354 323 A HA 0.747 5.072 4.320 0.009 0.000 0.269 323 A C 1.133 178.729 177.584 0.019 0.000 1.109 323 A CA 0.556 52.613 52.037 0.033 0.000 0.800 323 A CB 0.329 19.342 19.000 0.020 0.000 1.045 323 A HN 1.015 nan 8.150 nan 0.000 0.489 324 R N 0.976 121.471 120.500 -0.009 0.000 2.472 324 R HA 0.514 4.860 4.340 0.009 0.000 0.279 324 R C -0.796 175.468 176.300 -0.060 0.000 0.953 324 R CA -0.028 56.057 56.100 -0.025 0.000 1.088 324 R CB -0.211 30.074 30.300 -0.024 0.000 1.197 324 R HN 0.445 nan 8.270 nan 0.000 0.536 325 L N 1.058 122.235 121.223 -0.076 0.000 2.472 325 L HA 0.610 4.956 4.340 0.009 0.000 0.260 325 L C -0.997 175.784 176.870 -0.149 0.000 0.963 325 L CA -1.165 53.603 54.840 -0.119 0.000 0.829 325 L CB 2.659 44.633 42.059 -0.141 0.000 1.348 325 L HN -0.011 nan 8.230 nan 0.000 0.408 326 I N 2.859 123.324 120.570 -0.175 0.000 2.534 326 I HA 0.406 4.582 4.170 0.009 0.000 0.288 326 I C -0.755 175.202 176.117 -0.266 0.000 1.077 326 I CA -0.382 60.773 61.300 -0.241 0.000 1.051 326 I CB 2.660 40.548 38.000 -0.187 0.000 1.234 326 I HN 0.433 nan 8.210 nan 0.000 0.425 327 I N 5.073 125.415 120.570 -0.381 0.000 2.301 327 I HA 0.327 4.502 4.170 0.009 0.000 0.292 327 I C 0.202 176.049 176.117 -0.450 0.000 1.046 327 I CA 0.235 61.228 61.300 -0.513 0.000 1.282 327 I CB 1.262 38.707 38.000 -0.926 0.000 1.409 327 I HN 0.572 nan 8.210 nan 0.000 0.484 328 T N 4.102 118.511 114.554 -0.242 0.000 2.868 328 T HA 0.369 4.725 4.350 0.009 0.000 0.306 328 T C 0.067 174.769 174.700 0.003 0.000 1.224 328 T CA -0.342 61.750 62.100 -0.013 0.000 1.012 328 T CB 0.917 69.970 68.868 0.309 0.000 1.221 328 T HN 0.343 nan 8.240 nan 0.000 0.499 329 Y N 2.232 122.665 120.300 0.222 0.000 2.490 329 Y HA 0.402 4.958 4.550 0.010 0.000 0.281 329 Y C 1.609 177.607 175.900 0.163 0.000 1.174 329 Y CA 0.131 58.271 58.100 0.066 0.000 1.295 329 Y CB 0.025 38.071 38.460 -0.689 0.000 1.062 329 Y HN 0.409 nan 8.280 nan 0.000 0.522 330 L N -0.937 120.550 121.223 0.440 0.000 2.700 330 L HA 0.241 4.587 4.340 0.009 0.000 0.234 330 L C 2.087 179.119 176.870 0.270 0.000 1.156 330 L CA 0.030 55.113 54.840 0.405 0.000 0.946 330 L CB -0.095 42.299 42.059 0.557 0.000 1.216 330 L HN 0.210 nan 8.230 nan 0.000 0.493 331 A N 1.124 124.029 122.820 0.142 0.000 1.877 331 A HA -0.077 4.248 4.320 0.009 0.000 0.216 331 A C -0.282 177.148 177.584 -0.256 0.000 1.186 331 A CA 1.342 53.351 52.037 -0.047 0.000 0.620 331 A CB -1.440 17.478 19.000 -0.137 0.000 0.822 331 A HN 0.246 nan 8.150 nan 0.000 0.443 332 P HA -0.188 nan 4.420 nan 0.000 0.215 332 P C 1.135 178.201 177.300 -0.391 0.000 1.163 332 P CA 1.787 64.616 63.100 -0.451 0.000 0.894 332 P CB -0.094 31.375 31.700 -0.386 0.000 0.791 333 E N -1.472 118.442 120.200 -0.477 0.000 2.023 333 E HA -0.175 4.181 4.350 0.009 0.000 0.196 333 E C 1.842 177.791 176.600 -1.085 0.000 1.003 333 E CA 1.221 57.035 56.400 -0.975 0.000 0.809 333 E CB -0.860 28.037 29.700 -1.338 0.000 0.755 333 E HN 0.137 nan 8.360 nan 0.000 0.449 334 F N 0.532 120.102 119.950 -0.633 0.000 2.154 334 F HA -0.181 4.352 4.527 0.010 0.000 0.301 334 F C 1.953 177.660 175.800 -0.156 0.000 1.087 334 F CA 1.045 58.893 58.000 -0.253 0.000 1.274 334 F CB -0.233 38.675 39.000 -0.153 0.000 1.009 334 F HN 0.027 nan 8.300 nan 0.000 0.485 335 L N -0.770 120.420 121.223 -0.055 0.000 2.353 335 L HA -0.199 4.147 4.340 0.009 0.000 0.220 335 L C 1.696 178.528 176.870 -0.064 0.000 1.133 335 L CA 0.831 55.636 54.840 -0.059 0.000 0.798 335 L CB -0.452 41.529 42.059 -0.130 0.000 0.922 335 L HN 0.086 nan 8.230 nan 0.000 0.445 336 D N -1.113 119.194 120.400 -0.155 0.000 2.320 336 D HA -0.112 4.533 4.640 0.009 0.000 0.228 336 D C 1.905 178.256 176.300 0.084 0.000 0.978 336 D CA 0.697 54.627 54.000 -0.116 0.000 0.905 336 D CB -0.059 40.551 40.800 -0.316 0.000 1.051 336 D HN 0.126 nan 8.370 nan 0.000 0.471 337 W N 1.477 122.803 121.300 0.044 0.000 2.321 337 W HA -0.067 4.598 4.660 0.009 0.000 0.306 337 W C 2.157 178.798 176.519 0.203 0.000 1.217 337 W CA 0.435 57.857 57.345 0.129 0.000 1.257 337 W CB -1.222 28.351 29.460 0.189 0.000 1.145 337 W HN 0.060 nan 8.180 nan 0.000 0.509 338 L N -0.204 121.276 121.223 0.428 0.000 2.362 338 L HA -0.149 4.197 4.340 0.009 0.000 0.219 338 L C 1.981 178.969 176.870 0.197 0.000 1.134 338 L CA 0.877 55.910 54.840 0.322 0.000 0.807 338 L CB -0.699 41.514 42.059 0.256 0.000 0.927 338 L HN -0.153 nan 8.230 nan 0.000 0.447 339 D N 0.332 120.829 120.400 0.162 0.000 2.144 339 D HA -0.076 4.569 4.640 0.009 0.000 0.200 339 D C 0.984 177.343 176.300 0.098 0.000 0.978 339 D CA 0.740 54.801 54.000 0.102 0.000 0.833 339 D CB 0.142 40.985 40.800 0.072 0.000 0.961 339 D HN 0.464 nan 8.370 nan 0.000 0.470 340 E N 0.000 120.276 120.200 0.127 0.000 2.725 340 E HA 0.000 4.356 4.350 0.009 0.000 0.291 340 E CA 0.000 56.455 56.400 0.091 0.000 0.976 340 E CB 0.000 29.760 29.700 0.100 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440