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 3mvm_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVXXX XXGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTXXXXXXXX XTRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.633 176.600 0.055 0.000 1.382 4 E CA 0.000 56.422 56.400 0.037 0.000 0.976 4 E CB 0.000 29.715 29.700 0.025 0.000 0.812 5 R N 5.169 125.718 120.500 0.081 0.000 2.473 5 R HA 0.172 4.515 4.340 0.005 0.000 0.315 5 R C -1.644 174.730 176.300 0.123 0.000 0.972 5 R CA -0.733 55.449 56.100 0.135 0.000 1.047 5 R CB 0.188 30.580 30.300 0.154 0.000 0.932 5 R HN 0.376 nan 8.270 nan 0.000 0.411 6 P HA 0.047 nan 4.420 nan 0.000 0.273 6 P C -0.797 176.542 177.300 0.066 0.000 1.250 6 P CA -0.239 62.854 63.100 -0.012 0.000 0.793 6 P CB 0.500 32.091 31.700 -0.181 0.000 1.011 7 T N 1.146 115.706 114.554 0.010 0.000 2.817 7 T HA 0.353 4.706 4.350 0.005 0.000 0.293 7 T C 0.025 174.759 174.700 0.058 0.000 0.964 7 T CA 0.171 62.332 62.100 0.102 0.000 1.085 7 T CB -0.293 68.614 68.868 0.064 0.000 0.921 7 T HN 0.128 nan 8.240 nan 0.000 0.502 8 F N 2.644 122.621 119.950 0.046 0.000 2.397 8 F HA 0.542 5.071 4.527 0.005 0.000 0.331 8 F C 0.076 175.961 175.800 0.141 0.000 1.090 8 F CA -0.981 57.045 58.000 0.044 0.000 1.065 8 F CB 1.086 40.087 39.000 0.002 0.000 1.184 8 F HN 0.591 nan 8.300 nan 0.000 0.499 9 Y N 0.459 120.854 120.300 0.159 0.000 2.499 9 Y HA 0.708 5.261 4.550 0.005 0.000 0.347 9 Y C -1.049 174.948 175.900 0.162 0.000 0.987 9 Y CA -1.698 56.478 58.100 0.126 0.000 1.044 9 Y CB 1.127 39.626 38.460 0.065 0.000 1.245 9 Y HN 0.559 nan 8.280 nan 0.000 0.461 10 R N 2.904 123.517 120.500 0.188 0.000 2.589 10 R HA 0.546 4.889 4.340 0.005 0.000 0.293 10 R C -1.315 175.090 176.300 0.174 0.000 0.963 10 R CA -0.619 55.556 56.100 0.126 0.000 0.905 10 R CB 1.650 32.033 30.300 0.138 0.000 1.144 10 R HN 1.056 nan 8.270 nan 0.000 0.459 11 Q N 1.443 121.340 119.800 0.161 0.000 2.575 11 Q HA 0.291 4.634 4.340 0.005 0.000 0.290 11 Q C -1.747 174.369 176.000 0.193 0.000 0.963 11 Q CA -1.010 54.897 55.803 0.175 0.000 0.783 11 Q CB 1.942 30.790 28.738 0.183 0.000 1.467 11 Q HN 0.573 nan 8.270 nan 0.000 0.402 12 E N 1.845 122.138 120.200 0.156 0.000 2.155 12 E HA 0.488 4.841 4.350 0.005 0.000 0.264 12 E C -1.543 175.132 176.600 0.125 0.000 0.886 12 E CA -0.594 55.904 56.400 0.163 0.000 0.752 12 E CB 1.177 30.949 29.700 0.119 0.000 1.133 12 E HN 0.559 nan 8.360 nan 0.000 0.414 13 L N 4.678 125.993 121.223 0.154 0.000 2.343 13 L HA 0.389 4.732 4.340 0.005 0.000 0.278 13 L C -0.366 176.570 176.870 0.109 0.000 0.996 13 L CA -0.954 53.918 54.840 0.053 0.000 0.831 13 L CB 1.460 43.430 42.059 -0.148 0.000 1.232 13 L HN 0.610 nan 8.230 nan 0.000 0.413 14 N N 3.827 122.569 118.700 0.070 0.000 2.725 14 N HA -0.209 4.534 4.740 0.005 0.000 0.251 14 N C 0.077 175.642 175.510 0.090 0.000 1.031 14 N CA 0.716 53.809 53.050 0.071 0.000 0.720 14 N CB -0.715 37.811 38.487 0.065 0.000 0.930 14 N HN 0.693 nan 8.380 nan 0.000 0.543 15 K N -3.867 116.586 120.400 0.089 0.000 3.407 15 K HA -0.207 4.117 4.320 0.005 0.000 0.312 15 K C 0.286 176.944 176.600 0.097 0.000 1.302 15 K CA 1.616 57.951 56.287 0.080 0.000 0.931 15 K CB -2.044 30.488 32.500 0.053 0.000 1.257 15 K HN 0.680 nan 8.250 nan 0.000 0.454 16 T N 0.601 115.251 114.554 0.159 0.000 2.829 16 T HA 0.656 5.009 4.350 0.005 0.000 0.280 16 T C 0.256 175.111 174.700 0.258 0.000 0.999 16 T CA -1.082 61.118 62.100 0.167 0.000 0.983 16 T CB 1.083 70.043 68.868 0.153 0.000 0.968 16 T HN 0.233 nan 8.240 nan 0.000 0.446 17 I N 2.293 122.948 120.570 0.143 0.000 2.396 17 I HA 0.530 4.703 4.170 0.005 0.000 0.289 17 I C -0.957 175.275 176.117 0.192 0.000 1.056 17 I CA -0.769 60.641 61.300 0.183 0.000 1.365 17 I CB 0.329 38.396 38.000 0.112 0.000 1.407 17 I HN 0.532 nan 8.210 nan 0.000 0.509 18 W N 4.964 126.335 121.300 0.118 0.000 2.429 18 W HA 0.507 5.170 4.660 0.005 0.000 0.314 18 W C -0.069 176.487 176.519 0.061 0.000 1.062 18 W CA -0.434 57.015 57.345 0.173 0.000 1.211 18 W CB 1.415 30.949 29.460 0.122 0.000 1.305 18 W HN 0.521 nan 8.180 nan 0.000 0.476 19 E N 3.405 123.742 120.200 0.228 0.000 2.267 19 E HA 0.459 4.812 4.350 0.005 0.000 0.248 19 E C -1.185 175.444 176.600 0.047 0.000 0.899 19 E CA -0.509 55.960 56.400 0.116 0.000 0.764 19 E CB 0.980 30.785 29.700 0.175 0.000 1.227 19 E HN 0.352 nan 8.360 nan 0.000 0.421 20 V N 1.347 121.186 119.914 -0.124 0.000 3.001 20 V HA 0.737 4.860 4.120 0.005 0.000 0.314 20 V C -2.775 172.902 176.094 -0.694 0.000 1.099 20 V CA -2.866 59.228 62.300 -0.343 0.000 0.989 20 V CB 1.629 33.349 31.823 -0.172 0.000 1.040 20 V HN 0.462 nan 8.190 nan 0.000 0.434 21 P HA 0.150 nan 4.420 nan 0.000 0.268 21 P C 0.653 177.788 177.300 -0.275 0.000 1.208 21 P CA 0.151 62.677 63.100 -0.956 0.000 0.777 21 P CB 0.420 31.562 31.700 -0.931 0.000 0.875 22 E N 1.963 122.105 120.200 -0.096 0.000 2.267 22 E HA -0.240 4.113 4.350 0.005 0.000 0.197 22 E C 1.852 178.399 176.600 -0.089 0.000 0.998 22 E CA 0.751 57.173 56.400 0.037 0.000 0.830 22 E CB -0.124 29.541 29.700 -0.058 0.000 0.751 22 E HN 0.433 nan 8.360 nan 0.000 0.491 23 R N 0.582 120.911 120.500 -0.285 0.000 2.133 23 R HA -0.167 4.176 4.340 0.005 0.000 0.247 23 R C 0.091 176.105 176.300 -0.476 0.000 1.151 23 R CA 1.146 56.967 56.100 -0.465 0.000 0.971 23 R CB -0.071 29.764 30.300 -0.775 0.000 0.866 23 R HN 0.035 nan 8.270 nan 0.000 0.447 24 Y N 1.460 121.757 120.300 -0.004 0.000 2.404 24 Y HA 0.289 4.842 4.550 0.005 0.000 0.344 24 Y C 0.037 176.055 175.900 0.196 0.000 0.970 24 Y CA -0.632 57.510 58.100 0.069 0.000 1.180 24 Y CB 1.048 39.530 38.460 0.036 0.000 1.138 24 Y HN 0.001 nan 8.280 nan 0.000 0.510 25 Q N 2.048 122.033 119.800 0.310 0.000 2.297 25 Q HA 0.334 4.677 4.340 0.005 0.000 0.269 25 Q C -0.059 176.078 176.000 0.228 0.000 1.051 25 Q CA -0.803 55.148 55.803 0.247 0.000 0.869 25 Q CB 1.512 30.364 28.738 0.190 0.000 1.346 25 Q HN 0.721 nan 8.270 nan 0.000 0.457 26 N N 0.547 119.334 118.700 0.145 0.000 2.714 26 N HA -0.206 4.537 4.740 0.005 0.000 0.253 26 N C -0.636 174.916 175.510 0.070 0.000 1.024 26 N CA 0.404 53.504 53.050 0.084 0.000 0.726 26 N CB -1.379 37.134 38.487 0.044 0.000 0.908 26 N HN 0.514 nan 8.380 nan 0.000 0.542 27 L N 0.373 121.631 121.223 0.060 0.000 2.513 27 L HA 0.067 4.410 4.340 0.005 0.000 0.272 27 L C 0.911 177.711 176.870 -0.117 0.000 1.187 27 L CA 0.734 55.536 54.840 -0.063 0.000 0.895 27 L CB 0.573 42.530 42.059 -0.171 0.000 1.147 27 L HN 0.200 nan 8.230 nan 0.000 0.483 28 S N 4.997 120.619 115.700 -0.131 0.000 2.647 28 S HA 0.504 4.977 4.470 0.005 0.000 0.300 28 S C -2.494 172.021 174.600 -0.141 0.000 1.129 28 S CA -1.394 56.739 58.200 -0.111 0.000 1.029 28 S CB 1.789 64.961 63.200 -0.048 0.000 1.007 28 S HN 0.240 nan 8.310 nan 0.000 0.484 29 P HA 0.154 nan 4.420 nan 0.000 0.265 29 P C -0.780 176.489 177.300 -0.051 0.000 1.193 29 P CA -0.153 62.879 63.100 -0.112 0.000 0.765 29 P CB 0.589 32.245 31.700 -0.075 0.000 0.823 37 S N -1.142 114.533 115.700 -0.042 0.000 2.509 37 S HA 0.762 5.235 4.470 0.005 0.000 0.297 37 S C -0.243 174.539 174.600 0.304 0.000 1.118 37 S CA -0.499 57.791 58.200 0.148 0.000 1.074 37 S CB 1.450 64.817 63.200 0.278 0.000 1.038 37 S HN 0.867 nan 8.310 nan 0.000 0.498 38 V N 3.532 123.596 119.914 0.250 0.000 2.495 38 V HA 0.547 4.670 4.120 0.005 0.000 0.298 38 V C -0.402 175.742 176.094 0.084 0.000 1.031 38 V CA -0.714 61.712 62.300 0.209 0.000 0.871 38 V CB 1.292 33.167 31.823 0.087 0.000 0.988 38 V HN 0.976 nan 8.190 nan 0.000 0.432 39 C N 3.481 122.773 119.300 -0.013 0.000 2.507 39 C HA 0.857 5.320 4.460 0.005 0.000 0.319 39 C C 0.683 175.626 174.990 -0.079 0.000 1.208 39 C CA -0.726 58.164 59.018 -0.213 0.000 1.619 39 C CB 1.324 28.680 27.740 -0.641 0.000 2.230 39 C HN 1.030 nan 8.230 nan 0.000 0.492 40 A N 2.187 124.973 122.820 -0.055 0.000 2.316 40 A HA 0.874 5.197 4.320 0.005 0.000 0.284 40 A C -0.049 177.547 177.584 0.020 0.000 1.115 40 A CA 0.085 52.125 52.037 0.005 0.000 0.812 40 A CB 0.500 19.513 19.000 0.022 0.000 1.064 40 A HN 1.500 nan 8.150 nan 0.000 0.489 41 A N 0.728 123.596 122.820 0.080 0.000 2.593 41 A HA 0.706 5.029 4.320 0.005 0.000 0.290 41 A C -1.354 176.373 177.584 0.239 0.000 1.126 41 A CA -0.475 51.652 52.037 0.150 0.000 0.695 41 A CB 0.848 19.944 19.000 0.160 0.000 1.290 41 A HN 1.390 nan 8.150 nan 0.000 0.414 42 F N 1.529 121.552 119.950 0.121 0.000 2.385 42 F HA 0.472 5.002 4.527 0.005 0.000 0.360 42 F C -0.192 175.692 175.800 0.139 0.000 1.122 42 F CA -0.656 57.407 58.000 0.105 0.000 1.090 42 F CB 1.067 40.101 39.000 0.057 0.000 1.150 42 F HN 0.533 nan 8.300 nan 0.000 0.472 43 D N 4.586 124.777 120.400 -0.347 0.000 2.365 43 D HA 0.074 4.717 4.640 0.005 0.000 0.237 43 D C 0.979 176.932 176.300 -0.577 0.000 1.190 43 D CA 0.254 54.096 54.000 -0.263 0.000 0.867 43 D CB 1.530 42.288 40.800 -0.071 0.000 1.050 43 D HN 0.675 nan 8.370 nan 0.000 0.491 44 T N 3.140 117.490 114.554 -0.341 0.000 2.962 44 T HA -0.108 4.245 4.350 0.005 0.000 0.270 44 T C 1.598 176.199 174.700 -0.165 0.000 1.088 44 T CA 0.919 62.918 62.100 -0.167 0.000 1.127 44 T CB 0.123 68.969 68.868 -0.037 0.000 0.883 44 T HN 0.364 nan 8.240 nan 0.000 0.493 45 K N 0.269 120.544 120.400 -0.208 0.000 2.243 45 K HA -0.024 4.299 4.320 0.005 0.000 0.201 45 K C 2.035 178.567 176.600 -0.114 0.000 1.051 45 K CA 1.402 57.602 56.287 -0.144 0.000 0.970 45 K CB 0.232 32.643 32.500 -0.149 0.000 0.755 45 K HN 0.448 nan 8.250 nan 0.000 0.465 46 T N -5.380 109.081 114.554 -0.154 0.000 2.975 46 T HA 0.200 4.553 4.350 0.005 0.000 0.261 46 T C 1.147 175.765 174.700 -0.138 0.000 0.984 46 T CA 0.494 62.531 62.100 -0.105 0.000 0.911 46 T CB 0.889 69.723 68.868 -0.056 0.000 1.127 46 T HN 0.205 nan 8.240 nan 0.000 0.514 47 G N 1.710 110.323 108.800 -0.312 0.000 2.155 47 G HA2 -0.208 3.755 3.960 0.005 0.000 0.257 47 G HA3 -0.208 3.755 3.960 0.005 0.000 0.257 47 G C -0.089 174.643 174.900 -0.280 0.000 0.983 47 G CA 0.539 45.443 45.100 -0.326 0.000 0.676 47 G HN 0.669 nan 8.290 nan 0.000 0.528 48 L N -0.621 120.431 121.223 -0.284 0.000 2.352 48 L HA 0.650 4.993 4.340 0.005 0.000 0.269 48 L C 1.123 177.939 176.870 -0.091 0.000 1.034 48 L CA -1.225 53.566 54.840 -0.082 0.000 0.806 48 L CB 1.098 43.177 42.059 0.034 0.000 1.244 48 L HN 0.044 nan 8.230 nan 0.000 0.447 49 R N 0.605 121.146 120.500 0.068 0.000 2.441 49 R HA 0.533 4.876 4.340 0.005 0.000 0.284 49 R C -0.760 175.607 176.300 0.112 0.000 1.070 49 R CA -0.420 55.751 56.100 0.118 0.000 1.047 49 R CB 1.476 31.865 30.300 0.149 0.000 1.016 49 R HN 0.491 nan 8.270 nan 0.000 0.477 50 V N -1.321 118.656 119.914 0.105 0.000 3.001 50 V HA 0.883 5.006 4.120 0.005 0.000 0.314 50 V C -0.672 175.453 176.094 0.052 0.000 1.099 50 V CA -1.253 61.095 62.300 0.080 0.000 0.989 50 V CB 1.999 33.860 31.823 0.063 0.000 1.040 50 V HN 0.815 nan 8.190 nan 0.000 0.434 51 A N 2.030 124.869 122.820 0.031 0.000 2.288 51 A HA 0.830 5.153 4.320 0.005 0.000 0.320 51 A C -0.600 176.988 177.584 0.007 0.000 1.217 51 A CA -0.625 51.427 52.037 0.026 0.000 0.840 51 A CB 1.210 20.230 19.000 0.033 0.000 1.179 51 A HN 1.301 nan 8.150 nan 0.000 0.504 52 V N 3.174 123.116 119.914 0.047 0.000 2.357 52 V HA 0.382 4.505 4.120 0.005 0.000 0.284 52 V C 0.129 176.382 176.094 0.265 0.000 1.018 52 V CA -0.573 61.797 62.300 0.117 0.000 0.841 52 V CB 1.344 33.276 31.823 0.180 0.000 0.991 52 V HN 0.905 nan 8.190 nan 0.000 0.437 53 K N 4.584 125.054 120.400 0.116 0.000 2.235 53 K HA 0.458 4.781 4.320 0.005 0.000 0.266 53 K C -0.356 176.137 176.600 -0.178 0.000 0.980 53 K CA -0.657 55.656 56.287 0.043 0.000 0.849 53 K CB 1.064 33.522 32.500 -0.071 0.000 1.098 53 K HN 0.633 nan 8.250 nan 0.000 0.445 54 K N 6.502 126.654 120.400 -0.413 0.000 2.253 54 K HA 0.218 4.541 4.320 0.005 0.000 0.277 54 K C -0.550 175.642 176.600 -0.680 0.000 1.053 54 K CA -0.550 55.146 56.287 -0.985 0.000 0.892 54 K CB 0.576 32.097 32.500 -1.632 0.000 1.102 54 K HN 0.630 nan 8.250 nan 0.000 0.469 55 L N 2.761 123.597 121.223 -0.644 0.000 2.490 55 L HA 0.021 4.364 4.340 0.005 0.000 0.274 55 L C 0.674 177.253 176.870 -0.485 0.000 1.201 55 L CA -0.021 54.513 54.840 -0.510 0.000 0.869 55 L CB 1.110 42.862 42.059 -0.511 0.000 1.123 55 L HN 0.634 nan 8.230 nan 0.000 0.484 56 S N 4.097 119.565 115.700 -0.387 0.000 2.448 56 S HA 0.213 4.686 4.470 0.005 0.000 0.279 56 S C 0.408 174.887 174.600 -0.202 0.000 1.195 56 S CA -0.501 57.535 58.200 -0.272 0.000 1.051 56 S CB -0.075 63.023 63.200 -0.170 0.000 0.948 56 S HN 0.645 nan 8.310 nan 0.000 0.493 57 R N 3.206 123.604 120.500 -0.170 0.000 3.158 57 R HA -0.117 4.226 4.340 0.005 0.000 0.244 57 R C -1.943 174.291 176.300 -0.110 0.000 0.900 57 R CA 0.578 56.621 56.100 -0.094 0.000 0.618 57 R CB -1.547 28.747 30.300 -0.009 0.000 1.061 57 R HN 0.597 nan 8.270 nan 0.000 0.471 58 P HA -0.177 nan 4.420 nan 0.000 0.219 58 P C 0.368 177.178 177.300 -0.816 0.000 1.146 58 P CA 1.498 64.129 63.100 -0.781 0.000 0.808 58 P CB 0.081 31.039 31.700 -1.237 0.000 0.779 59 F N -0.912 118.994 119.950 -0.074 0.000 2.850 59 F HA 0.346 4.877 4.527 0.006 0.000 0.329 59 F C 1.713 177.494 175.800 -0.032 0.000 1.182 59 F CA -0.298 57.676 58.000 -0.043 0.000 1.270 59 F CB -0.274 38.672 39.000 -0.090 0.000 0.979 59 F HN -0.182 nan 8.300 nan 0.000 0.506 60 Q N 0.344 120.169 119.800 0.042 0.000 2.282 60 Q HA 0.209 4.552 4.340 0.005 0.000 0.206 60 Q C 0.237 176.202 176.000 -0.058 0.000 0.878 60 Q CA 0.038 55.833 55.803 -0.013 0.000 0.944 60 Q CB 0.666 29.370 28.738 -0.056 0.000 1.100 60 Q HN 0.356 nan 8.270 nan 0.000 0.509 61 S N -1.948 113.727 115.700 -0.042 0.000 2.565 61 S HA 0.327 4.800 4.470 0.005 0.000 0.269 61 S C 0.247 174.867 174.600 0.033 0.000 1.153 61 S CA -0.770 57.397 58.200 -0.055 0.000 0.835 61 S CB 0.708 63.793 63.200 -0.192 0.000 1.122 61 S HN 0.058 nan 8.310 nan 0.000 0.462 62 I N 1.126 121.726 120.570 0.051 0.000 2.286 62 I HA -0.112 4.061 4.170 0.005 0.000 0.248 62 I C 1.715 177.840 176.117 0.013 0.000 1.115 62 I CA 1.138 62.499 61.300 0.101 0.000 1.392 62 I CB -0.155 37.930 38.000 0.140 0.000 1.065 62 I HN 0.697 nan 8.210 nan 0.000 0.418 63 I N 0.019 120.587 120.570 -0.003 0.000 2.142 63 I HA -0.343 3.830 4.170 0.005 0.000 0.240 63 I C 2.484 178.617 176.117 0.026 0.000 1.078 63 I CA 1.835 63.129 61.300 -0.010 0.000 1.343 63 I CB -1.832 36.171 38.000 0.005 0.000 1.046 63 I HN 0.372 nan 8.210 nan 0.000 0.405 64 H N 0.317 119.315 119.070 -0.120 0.000 2.321 64 H HA -0.116 4.443 4.556 0.005 0.000 0.300 64 H C 2.219 177.439 175.328 -0.180 0.000 1.087 64 H CA 1.168 57.116 56.048 -0.166 0.000 1.319 64 H CB 0.241 29.895 29.762 -0.181 0.000 1.379 64 H HN 0.341 nan 8.280 nan 0.000 0.501 65 A N 1.294 124.144 122.820 0.050 0.000 1.908 65 A HA -0.221 4.102 4.320 0.005 0.000 0.218 65 A C 2.238 179.772 177.584 -0.084 0.000 1.181 65 A CA 1.848 53.981 52.037 0.161 0.000 0.627 65 A CB -0.428 18.802 19.000 0.384 0.000 0.818 65 A HN 0.318 nan 8.150 nan 0.000 0.445 66 K N -0.701 119.392 120.400 -0.511 0.000 2.103 66 K HA -0.098 4.225 4.320 0.005 0.000 0.204 66 K C 2.322 178.708 176.600 -0.357 0.000 1.052 66 K CA 1.158 56.871 56.287 -0.956 0.000 0.945 66 K CB -0.168 31.666 32.500 -1.111 0.000 0.722 66 K HN 0.427 nan 8.250 nan 0.000 0.443 67 R N 0.050 120.417 120.500 -0.222 0.000 2.092 67 R HA -0.090 4.253 4.340 0.005 0.000 0.231 67 R C 1.728 177.933 176.300 -0.159 0.000 1.119 67 R CA 1.825 57.828 56.100 -0.162 0.000 0.970 67 R CB -0.176 30.020 30.300 -0.174 0.000 0.864 67 R HN 0.185 nan 8.270 nan 0.000 0.440 68 T N 0.022 114.481 114.554 -0.160 0.000 2.708 68 T HA -0.201 4.152 4.350 0.005 0.000 0.266 68 T C 1.337 176.037 174.700 -0.000 0.000 1.037 68 T CA 1.568 63.584 62.100 -0.140 0.000 1.146 68 T CB -0.489 68.232 68.868 -0.245 0.000 0.865 68 T HN 0.359 nan 8.240 nan 0.000 0.435 69 Y N 2.273 122.549 120.300 -0.039 0.000 2.145 69 Y HA -0.125 4.428 4.550 0.005 0.000 0.286 69 Y C 2.693 178.497 175.900 -0.160 0.000 1.145 69 Y CA 1.560 59.639 58.100 -0.034 0.000 1.148 69 Y CB -0.314 38.159 38.460 0.022 0.000 0.981 69 Y HN -0.014 nan 8.280 nan 0.000 0.507 70 R N 0.509 120.914 120.500 -0.159 0.000 2.083 70 R HA -0.265 4.078 4.340 0.005 0.000 0.237 70 R C 2.340 178.565 176.300 -0.124 0.000 1.137 70 R CA 2.135 58.195 56.100 -0.067 0.000 0.951 70 R CB -0.518 29.875 30.300 0.154 0.000 0.851 70 R HN 0.577 nan 8.270 nan 0.000 0.434 71 E N 0.043 120.147 120.200 -0.159 0.000 2.058 71 E HA -0.231 4.122 4.350 0.005 0.000 0.194 71 E C 1.975 178.466 176.600 -0.182 0.000 0.997 71 E CA 1.397 57.676 56.400 -0.200 0.000 0.801 71 E CB -0.137 29.433 29.700 -0.217 0.000 0.746 71 E HN 0.288 nan 8.360 nan 0.000 0.450 72 L N 1.055 122.172 121.223 -0.175 0.000 2.056 72 L HA -0.115 4.228 4.340 0.005 0.000 0.207 72 L C 2.282 179.083 176.870 -0.114 0.000 1.078 72 L CA 1.615 56.368 54.840 -0.144 0.000 0.749 72 L CB -0.448 41.545 42.059 -0.109 0.000 0.901 72 L HN 0.071 nan 8.230 nan 0.000 0.433 73 R N -0.616 119.753 120.500 -0.218 0.000 2.081 73 R HA -0.075 4.268 4.340 0.005 0.000 0.235 73 R C 2.249 178.691 176.300 0.236 0.000 1.131 73 R CA 1.383 57.474 56.100 -0.014 0.000 0.960 73 R CB -0.896 29.201 30.300 -0.340 0.000 0.856 73 R HN 0.394 nan 8.270 nan 0.000 0.436 74 L N 0.437 121.696 121.223 0.060 0.000 1.994 74 L HA -0.158 4.185 4.340 0.005 0.000 0.208 74 L C 2.524 179.450 176.870 0.093 0.000 1.071 74 L CA 1.178 56.013 54.840 -0.008 0.000 0.745 74 L CB -0.546 41.436 42.059 -0.128 0.000 0.892 74 L HN 0.098 nan 8.230 nan 0.000 0.431 75 L N -0.383 120.856 121.223 0.027 0.000 2.083 75 L HA -0.220 4.123 4.340 0.005 0.000 0.209 75 L C 2.501 179.433 176.870 0.104 0.000 1.083 75 L CA 1.386 56.270 54.840 0.073 0.000 0.752 75 L CB -0.386 41.656 42.059 -0.029 0.000 0.899 75 L HN 0.223 nan 8.230 nan 0.000 0.433 76 K N -1.224 119.221 120.400 0.076 0.000 2.296 76 K HA -0.069 4.254 4.320 0.005 0.000 0.200 76 K C 1.553 178.074 176.600 -0.131 0.000 1.048 76 K CA 0.778 57.070 56.287 0.008 0.000 0.966 76 K CB 0.056 32.528 32.500 -0.046 0.000 0.754 76 K HN 0.409 nan 8.250 nan 0.000 0.466 77 H N -1.294 117.832 119.070 0.094 0.000 2.648 77 H HA 0.200 4.759 4.556 0.005 0.000 0.265 77 H C -0.288 175.093 175.328 0.089 0.000 0.961 77 H CA 0.009 56.111 56.048 0.090 0.000 1.185 77 H CB 0.418 30.244 29.762 0.107 0.000 1.449 77 H HN -0.090 nan 8.280 nan 0.000 0.523 78 M N 1.615 121.341 119.600 0.209 0.000 2.061 78 M HA 0.247 4.730 4.480 0.005 0.000 0.346 78 M C -1.041 175.385 176.300 0.209 0.000 1.112 78 M CA 0.104 55.557 55.300 0.255 0.000 1.021 78 M CB 0.729 33.467 32.600 0.230 0.000 1.530 78 M HN -0.115 nan 8.290 nan 0.000 0.437 79 K N 2.846 123.371 120.400 0.208 0.000 2.535 79 K HA 0.470 4.793 4.320 0.005 0.000 0.253 79 K C -1.343 175.134 176.600 -0.206 0.000 0.953 79 K CA -0.709 55.599 56.287 0.035 0.000 0.863 79 K CB 1.331 33.865 32.500 0.058 0.000 1.111 79 K HN 0.615 nan 8.250 nan 0.000 0.431 80 H N 1.667 120.485 119.070 -0.420 0.000 3.094 80 H HA 0.044 4.603 4.556 0.005 0.000 0.335 80 H C -0.247 174.894 175.328 -0.312 0.000 1.254 80 H CA -0.272 55.425 56.048 -0.584 0.000 1.240 80 H CB 1.672 30.724 29.762 -1.184 0.000 1.936 80 H HN 0.543 nan 8.280 nan 0.000 0.536 81 E N 1.891 121.816 120.200 -0.458 0.000 2.204 81 E HA -0.117 4.236 4.350 0.005 0.000 0.195 81 E C 0.525 177.097 176.600 -0.047 0.000 0.990 81 E CA 1.595 57.868 56.400 -0.212 0.000 0.821 81 E CB 0.069 29.620 29.700 -0.249 0.000 0.750 81 E HN 0.497 nan 8.360 nan 0.000 0.477 82 N N -0.493 118.296 118.700 0.149 0.000 2.251 82 N HA 0.121 4.864 4.740 0.005 0.000 0.217 82 N C -1.265 174.228 175.510 -0.029 0.000 1.124 82 N CA -0.112 52.964 53.050 0.043 0.000 0.843 82 N CB 1.217 39.700 38.487 -0.008 0.000 1.024 82 N HN -0.132 nan 8.380 nan 0.000 0.501 83 V N 1.280 121.176 119.914 -0.030 0.000 2.588 83 V HA 0.302 4.425 4.120 0.005 0.000 0.304 83 V C -0.020 176.091 176.094 0.028 0.000 1.042 83 V CA -1.130 61.104 62.300 -0.109 0.000 0.877 83 V CB 1.937 33.559 31.823 -0.336 0.000 0.996 83 V HN 0.060 nan 8.190 nan 0.000 0.425 84 I N 3.860 124.511 120.570 0.135 0.000 2.815 84 I HA 0.409 4.582 4.170 0.005 0.000 0.291 84 I C 0.908 177.124 176.117 0.166 0.000 1.209 84 I CA 1.104 62.497 61.300 0.154 0.000 1.431 84 I CB 0.683 38.776 38.000 0.155 0.000 1.351 84 I HN 0.747 nan 8.210 nan 0.000 0.585 85 G N 6.747 115.622 108.800 0.125 0.000 2.432 85 G HA2 0.522 4.485 3.960 0.005 0.000 0.331 85 G HA3 0.522 4.485 3.960 0.005 0.000 0.331 85 G C -1.400 173.541 174.900 0.068 0.000 1.170 85 G CA -0.798 44.368 45.100 0.109 0.000 0.943 85 G HN 0.618 nan 8.290 nan 0.000 0.483 86 L N 1.707 122.976 121.223 0.077 0.000 2.313 86 L HA 0.368 4.711 4.340 0.005 0.000 0.282 86 L C 0.959 177.892 176.870 0.106 0.000 1.092 86 L CA -0.117 54.744 54.840 0.035 0.000 0.831 86 L CB 0.805 42.864 42.059 -0.001 0.000 1.159 86 L HN 0.543 nan 8.230 nan 0.000 0.442 87 L N 2.611 123.851 121.223 0.029 0.000 2.253 87 L HA 0.281 4.624 4.340 0.005 0.000 0.205 87 L C -0.072 176.943 176.870 0.242 0.000 1.078 87 L CA 0.359 55.247 54.840 0.080 0.000 0.805 87 L CB 0.079 42.096 42.059 -0.070 0.000 0.963 87 L HN 0.641 nan 8.230 nan 0.000 0.459 88 D N -1.585 118.856 120.400 0.067 0.000 2.654 88 D HA 0.372 5.015 4.640 0.005 0.000 0.231 88 D C -1.639 174.512 176.300 -0.249 0.000 1.239 88 D CA -0.166 53.868 54.000 0.056 0.000 0.790 88 D CB 2.897 43.881 40.800 0.307 0.000 1.480 88 D HN -0.271 nan 8.370 nan 0.000 0.442 89 V N 3.732 123.440 119.914 -0.343 0.000 2.686 89 V HA 0.900 5.023 4.120 0.005 0.000 0.306 89 V C -1.607 174.523 176.094 0.060 0.000 1.065 89 V CA -0.444 61.683 62.300 -0.289 0.000 0.894 89 V CB 1.052 32.599 31.823 -0.460 0.000 1.004 89 V HN 0.512 nan 8.190 nan 0.000 0.424 90 F N 2.683 122.701 119.950 0.114 0.000 2.662 90 F HA 0.910 5.440 4.527 0.005 0.000 0.312 90 F C -0.760 175.258 175.800 0.363 0.000 1.113 90 F CA -0.654 57.485 58.000 0.233 0.000 0.951 90 F CB 1.799 40.956 39.000 0.262 0.000 1.344 90 F HN 0.544 nan 8.300 nan 0.000 0.462 91 T N 1.232 116.182 114.554 0.661 0.000 2.933 91 T HA 0.484 4.837 4.350 0.005 0.000 0.305 91 T C -2.378 172.514 174.700 0.319 0.000 1.092 91 T CA -1.804 60.637 62.100 0.568 0.000 1.008 91 T CB 1.945 71.187 68.868 0.624 0.000 1.102 91 T HN 0.560 nan 8.240 nan 0.000 0.469 92 P HA 0.176 nan 4.420 nan 0.000 0.230 92 P C 0.395 177.518 177.300 -0.296 0.000 1.158 92 P CA 0.082 62.773 63.100 -0.682 0.000 0.769 92 P CB -0.206 31.237 31.700 -0.429 0.000 0.807 93 A N 0.941 123.781 122.820 0.032 0.000 2.511 93 A HA 0.071 4.395 4.320 0.005 0.000 0.242 93 A C 1.188 178.833 177.584 0.101 0.000 1.069 93 A CA -0.020 52.087 52.037 0.117 0.000 0.763 93 A CB -0.066 19.126 19.000 0.321 0.000 1.001 93 A HN 0.095 nan 8.150 nan 0.000 0.498 94 R N 0.838 121.375 120.500 0.062 0.000 2.334 94 R HA 0.151 4.494 4.340 0.005 0.000 0.212 94 R C 0.208 176.568 176.300 0.101 0.000 0.897 94 R CA 0.829 56.974 56.100 0.074 0.000 1.056 94 R CB 0.180 30.501 30.300 0.036 0.000 1.046 94 R HN 0.824 nan 8.270 nan 0.000 0.513 95 S N -1.303 114.431 115.700 0.057 0.000 2.625 95 S HA 0.176 4.649 4.470 0.005 0.000 0.271 95 S C 0.282 174.677 174.600 -0.342 0.000 1.161 95 S CA -0.928 57.242 58.200 -0.050 0.000 0.820 95 S CB 1.286 64.457 63.200 -0.047 0.000 1.137 95 S HN -0.014 nan 8.310 nan 0.000 0.470 96 L N 1.460 122.293 121.223 -0.649 0.000 2.079 96 L HA 0.037 4.380 4.340 0.005 0.000 0.210 96 L C 2.222 178.903 176.870 -0.315 0.000 1.081 96 L CA 2.150 56.496 54.840 -0.823 0.000 0.752 96 L CB -1.233 40.462 42.059 -0.606 0.000 0.896 96 L HN 0.908 nan 8.230 nan 0.000 0.433 97 E N -0.123 119.964 120.200 -0.187 0.000 2.077 97 E HA -0.253 4.100 4.350 0.005 0.000 0.193 97 E C 1.692 178.259 176.600 -0.056 0.000 0.989 97 E CA 1.522 57.863 56.400 -0.099 0.000 0.800 97 E CB -0.237 29.421 29.700 -0.070 0.000 0.746 97 E HN 0.783 nan 8.360 nan 0.000 0.452 98 E N 0.479 120.658 120.200 -0.035 0.000 2.465 98 E HA -0.041 4.312 4.350 0.005 0.000 0.191 98 E C -0.101 176.550 176.600 0.086 0.000 1.053 98 E CA -0.382 56.026 56.400 0.013 0.000 0.869 98 E CB -0.105 29.603 29.700 0.013 0.000 0.977 98 E HN 0.096 nan 8.360 nan 0.000 0.483 99 F N 2.824 122.706 119.950 -0.113 0.000 2.512 99 F HA 0.202 4.733 4.527 0.005 0.000 0.350 99 F C 0.181 176.013 175.800 0.054 0.000 1.212 99 F CA -0.399 57.577 58.000 -0.040 0.000 1.099 99 F CB 0.149 39.041 39.000 -0.179 0.000 1.238 99 F HN -0.082 nan 8.300 nan 0.000 0.600 100 N N 3.185 121.827 118.700 -0.096 0.000 2.129 100 N HA 0.054 4.797 4.740 0.005 0.000 0.222 100 N C -0.985 174.436 175.510 -0.147 0.000 1.303 100 N CA 0.040 53.046 53.050 -0.074 0.000 0.897 100 N CB 0.707 39.182 38.487 -0.021 0.000 1.093 100 N HN 0.501 nan 8.380 nan 0.000 0.501 101 D N 0.858 121.167 120.400 -0.151 0.000 2.619 101 D HA 0.324 4.967 4.640 0.005 0.000 0.241 101 D C -0.980 175.253 176.300 -0.112 0.000 1.087 101 D CA -0.345 53.541 54.000 -0.190 0.000 0.851 101 D CB 3.510 44.267 40.800 -0.071 0.000 1.474 101 D HN -0.269 nan 8.370 nan 0.000 0.478 102 V N 2.466 122.185 119.914 -0.325 0.000 2.686 102 V HA 0.500 4.623 4.120 0.005 0.000 0.306 102 V C -2.005 173.787 176.094 -0.503 0.000 1.065 102 V CA -0.399 61.790 62.300 -0.185 0.000 0.894 102 V CB 1.455 33.267 31.823 -0.019 0.000 1.004 102 V HN 0.442 nan 8.190 nan 0.000 0.424 103 Y N 5.963 125.958 120.300 -0.508 0.000 2.446 103 Y HA 0.820 5.372 4.550 0.005 0.000 0.345 103 Y C -0.424 175.065 175.900 -0.686 0.000 0.984 103 Y CA -0.914 56.742 58.100 -0.740 0.000 1.058 103 Y CB 2.119 39.776 38.460 -1.339 0.000 1.220 103 Y HN 0.520 nan 8.280 nan 0.000 0.455 104 L N 3.206 124.240 121.223 -0.317 0.000 2.386 104 L HA 0.751 5.094 4.340 0.005 0.000 0.271 104 L C -0.922 175.845 176.870 -0.172 0.000 0.993 104 L CA -0.757 53.930 54.840 -0.256 0.000 0.819 104 L CB 1.975 43.901 42.059 -0.222 0.000 1.294 104 L HN 0.327 nan 8.230 nan 0.000 0.414 105 V N 0.876 120.701 119.914 -0.148 0.000 2.540 105 V HA 0.867 4.990 4.120 0.005 0.000 0.302 105 V C 0.029 176.072 176.094 -0.085 0.000 1.035 105 V CA -0.442 61.793 62.300 -0.107 0.000 0.873 105 V CB 1.959 33.710 31.823 -0.120 0.000 0.992 105 V HN 0.924 nan 8.190 nan 0.000 0.428 106 T N 0.077 114.592 114.554 -0.065 0.000 2.864 106 T HA 0.530 4.883 4.350 0.005 0.000 0.289 106 T C -0.431 174.245 174.700 -0.041 0.000 1.082 106 T CA -0.783 61.281 62.100 -0.060 0.000 1.009 106 T CB 1.558 70.424 68.868 -0.002 0.000 1.234 106 T HN 0.553 nan 8.240 nan 0.000 0.526 107 H N 0.522 119.615 119.070 0.038 0.000 2.790 107 H HA 0.239 4.798 4.556 0.005 0.000 0.358 107 H C -0.066 175.281 175.328 0.032 0.000 1.103 107 H CA -0.271 55.798 56.048 0.036 0.000 1.426 107 H CB 0.700 30.482 29.762 0.034 0.000 1.424 107 H HN 0.449 nan 8.280 nan 0.000 0.599 108 L N 4.468 125.795 121.223 0.173 0.000 2.305 108 L HA 0.118 4.461 4.340 0.005 0.000 0.281 108 L C 0.032 176.957 176.870 0.091 0.000 1.085 108 L CA -0.410 54.493 54.840 0.106 0.000 0.813 108 L CB 0.451 42.565 42.059 0.091 0.000 1.157 108 L HN 0.454 nan 8.230 nan 0.000 0.436 109 M N 2.813 122.454 119.600 0.068 0.000 2.371 109 M HA 0.261 4.744 4.480 0.005 0.000 0.301 109 M C 1.342 177.667 176.300 0.041 0.000 1.173 109 M CA -0.301 55.027 55.300 0.047 0.000 1.020 109 M CB 0.703 33.328 32.600 0.041 0.000 1.490 109 M HN 0.641 nan 8.290 nan 0.000 0.485 110 G N 0.591 109.412 108.800 0.034 0.000 2.418 110 G HA2 0.245 4.208 3.960 0.005 0.000 0.217 110 G HA3 0.245 4.208 3.960 0.005 0.000 0.217 110 G C 0.286 175.206 174.900 0.034 0.000 1.158 110 G CA 0.979 46.100 45.100 0.034 0.000 0.771 110 G HN 0.896 nan 8.290 nan 0.000 0.545 111 A N -0.544 122.295 122.820 0.032 0.000 2.567 111 A HA 0.506 4.829 4.320 0.005 0.000 0.291 111 A C -1.816 175.782 177.584 0.023 0.000 1.048 111 A CA -0.199 51.855 52.037 0.029 0.000 0.661 111 A CB 0.615 19.635 19.000 0.033 0.000 1.288 111 A HN 0.237 nan 8.150 nan 0.000 0.424 112 D N 0.611 121.022 120.400 0.018 0.000 2.193 112 D HA 0.340 4.983 4.640 0.005 0.000 0.249 112 D C 0.867 177.169 176.300 0.004 0.000 1.034 112 D CA -0.594 53.410 54.000 0.007 0.000 0.902 112 D CB 1.316 42.118 40.800 0.003 0.000 1.182 112 D HN 0.287 nan 8.370 nan 0.000 0.436 113 L N 2.280 123.495 121.223 -0.014 0.000 2.151 113 L HA -0.280 4.063 4.340 0.005 0.000 0.215 113 L C 1.841 178.708 176.870 -0.005 0.000 1.084 113 L CA 1.608 56.436 54.840 -0.021 0.000 0.764 113 L CB -1.149 40.876 42.059 -0.057 0.000 0.891 113 L HN 0.511 nan 8.230 nan 0.000 0.435 114 N N -0.125 118.576 118.700 0.001 0.000 2.000 114 N HA -0.204 4.539 4.740 0.005 0.000 0.198 114 N C 1.534 177.067 175.510 0.038 0.000 1.057 114 N CA 1.766 54.832 53.050 0.027 0.000 0.858 114 N CB -0.511 37.994 38.487 0.030 0.000 1.057 114 N HN 0.385 nan 8.380 nan 0.000 0.423 115 N N 0.869 119.589 118.700 0.034 0.000 2.137 115 N HA -0.141 4.602 4.740 0.005 0.000 0.190 115 N C 1.675 177.210 175.510 0.041 0.000 1.017 115 N CA 0.721 53.793 53.050 0.037 0.000 0.859 115 N CB -0.342 38.164 38.487 0.032 0.000 1.002 115 N HN 0.323 nan 8.380 nan 0.000 0.428 116 I N 0.338 120.933 120.570 0.042 0.000 2.252 116 I HA -0.106 4.067 4.170 0.005 0.000 0.245 116 I C 1.975 178.123 176.117 0.053 0.000 1.102 116 I CA 0.817 62.151 61.300 0.056 0.000 1.385 116 I CB -0.858 37.182 38.000 0.067 0.000 1.064 116 I HN -0.077 nan 8.210 nan 0.000 0.414 117 V N 0.329 120.264 119.914 0.035 0.000 3.354 117 V HA -0.005 4.118 4.120 0.005 0.000 0.258 117 V C 0.881 176.998 176.094 0.038 0.000 1.159 117 V CA 0.018 62.334 62.300 0.025 0.000 1.125 117 V CB -0.608 31.216 31.823 0.002 0.000 0.774 117 V HN 0.330 nan 8.190 nan 0.000 0.464 118 K N 1.544 121.973 120.400 0.048 0.000 2.289 118 K HA -0.165 4.158 4.320 0.005 0.000 0.251 118 K C 0.970 177.594 176.600 0.040 0.000 1.307 118 K CA 0.732 57.050 56.287 0.052 0.000 1.290 118 K CB -0.935 31.595 32.500 0.050 0.000 0.757 118 K HN 0.848 nan 8.250 nan 0.000 0.513 119 C N 1.087 120.407 119.300 0.035 0.000 4.165 119 C HA -0.171 4.292 4.460 0.005 0.000 0.299 119 C C -0.150 174.852 174.990 0.019 0.000 1.445 119 C CA -0.265 58.764 59.018 0.020 0.000 2.029 119 C CB -2.144 25.604 27.740 0.014 0.000 1.288 119 C HN 0.609 nan 8.230 nan 0.000 0.752 120 Q N 0.269 120.083 119.800 0.023 0.000 2.271 120 Q HA 0.462 4.805 4.340 0.005 0.000 0.258 120 Q C -0.027 175.986 176.000 0.021 0.000 0.936 120 Q CA -0.007 55.813 55.803 0.028 0.000 0.909 120 Q CB 1.579 30.342 28.738 0.042 0.000 1.253 120 Q HN 0.751 nan 8.270 nan 0.000 0.440 121 K N 4.063 124.479 120.400 0.027 0.000 2.229 121 K HA 0.286 4.609 4.320 0.005 0.000 0.247 121 K C -0.185 176.443 176.600 0.046 0.000 1.117 121 K CA -0.164 56.139 56.287 0.027 0.000 1.036 121 K CB -0.004 32.510 32.500 0.023 0.000 1.654 121 K HN 0.537 nan 8.250 nan 0.000 0.405 122 L N 2.339 123.589 121.223 0.046 0.000 2.492 122 L HA 0.026 4.369 4.340 0.005 0.000 0.280 122 L C 1.171 178.106 176.870 0.107 0.000 1.240 122 L CA 0.068 54.962 54.840 0.090 0.000 0.831 122 L CB 0.205 42.248 42.059 -0.026 0.000 1.100 122 L HN 0.628 nan 8.230 nan 0.000 0.505 123 T N -2.946 111.710 114.554 0.169 0.000 2.868 123 T HA 0.031 4.384 4.350 0.005 0.000 0.292 123 T C 0.676 175.468 174.700 0.154 0.000 1.028 123 T CA -0.598 61.585 62.100 0.139 0.000 1.059 123 T CB 1.300 70.244 68.868 0.127 0.000 0.991 123 T HN 0.656 nan 8.240 nan 0.000 0.531 124 D N 0.162 120.641 120.400 0.131 0.000 2.149 124 D HA -0.157 4.486 4.640 0.005 0.000 0.198 124 D C 1.640 178.033 176.300 0.155 0.000 0.990 124 D CA 1.542 55.633 54.000 0.153 0.000 0.839 124 D CB -0.260 40.627 40.800 0.146 0.000 0.948 124 D HN 0.825 nan 8.370 nan 0.000 0.460 125 D N -1.654 118.834 120.400 0.147 0.000 2.144 125 D HA -0.177 4.466 4.640 0.005 0.000 0.200 125 D C 1.924 178.383 176.300 0.265 0.000 0.978 125 D CA 1.056 55.161 54.000 0.174 0.000 0.833 125 D CB -0.147 40.730 40.800 0.129 0.000 0.961 125 D HN 0.433 nan 8.370 nan 0.000 0.470 126 H N -0.887 118.262 119.070 0.133 0.000 2.326 126 H HA -0.090 4.469 4.556 0.005 0.000 0.301 126 H C 1.979 177.398 175.328 0.151 0.000 1.081 126 H CA 1.285 57.425 56.048 0.152 0.000 1.334 126 H CB 0.217 30.044 29.762 0.109 0.000 1.385 126 H HN 0.042 nan 8.280 nan 0.000 0.504 127 V N 1.164 121.177 119.914 0.165 0.000 2.255 127 V HA -0.299 3.824 4.120 0.005 0.000 0.247 127 V C 2.441 178.654 176.094 0.198 0.000 1.051 127 V CA 2.046 64.413 62.300 0.112 0.000 1.018 127 V CB -0.689 31.218 31.823 0.141 0.000 0.641 127 V HN 0.512 nan 8.190 nan 0.000 0.445 128 Q N -1.182 118.722 119.800 0.174 0.000 2.077 128 Q HA -0.272 4.071 4.340 0.005 0.000 0.206 128 Q C 2.181 178.282 176.000 0.169 0.000 0.989 128 Q CA 2.389 58.252 55.803 0.101 0.000 0.853 128 Q CB -0.324 28.392 28.738 -0.036 0.000 0.907 128 Q HN 0.649 nan 8.270 nan 0.000 0.418 129 F N 0.837 120.691 119.950 -0.160 0.000 2.146 129 F HA -0.138 4.392 4.527 0.005 0.000 0.298 129 F C 1.757 177.472 175.800 -0.143 0.000 1.096 129 F CA 1.144 58.887 58.000 -0.429 0.000 1.275 129 F CB -0.309 38.528 39.000 -0.270 0.000 1.008 129 F HN -0.023 nan 8.300 nan 0.000 0.480 130 L N -0.290 120.862 121.223 -0.118 0.000 2.017 130 L HA -0.252 4.091 4.340 0.005 0.000 0.208 130 L C 2.477 179.244 176.870 -0.171 0.000 1.073 130 L CA 0.877 55.589 54.840 -0.214 0.000 0.745 130 L CB -0.720 41.266 42.059 -0.122 0.000 0.894 130 L HN 0.104 nan 8.230 nan 0.000 0.432 131 I N -0.994 119.569 120.570 -0.012 0.000 2.315 131 I HA -0.311 3.862 4.170 0.005 0.000 0.248 131 I C 2.506 178.506 176.117 -0.195 0.000 1.117 131 I CA 1.534 62.847 61.300 0.022 0.000 1.404 131 I CB -1.224 36.949 38.000 0.287 0.000 1.071 131 I HN 0.270 nan 8.210 nan 0.000 0.419 132 Y N 2.272 122.343 120.300 -0.381 0.000 2.128 132 Y HA -0.285 4.268 4.550 0.005 0.000 0.284 132 Y C 2.728 178.380 175.900 -0.414 0.000 1.154 132 Y CA 1.935 59.635 58.100 -0.668 0.000 1.149 132 Y CB -0.388 37.789 38.460 -0.472 0.000 0.976 132 Y HN 0.233 nan 8.280 nan 0.000 0.505 133 Q N -0.111 119.409 119.800 -0.465 0.000 2.124 133 Q HA -0.153 4.190 4.340 0.005 0.000 0.202 133 Q C 2.330 178.106 176.000 -0.374 0.000 0.977 133 Q CA 1.995 57.534 55.803 -0.439 0.000 0.850 133 Q CB -0.183 28.300 28.738 -0.425 0.000 0.901 133 Q HN 0.573 nan 8.270 nan 0.000 0.429 134 I N 0.547 120.925 120.570 -0.321 0.000 2.179 134 I HA -0.307 3.866 4.170 0.005 0.000 0.242 134 I C 2.132 178.074 176.117 -0.292 0.000 1.088 134 I CA 1.200 62.347 61.300 -0.255 0.000 1.357 134 I CB -0.293 37.592 38.000 -0.191 0.000 1.051 134 I HN 0.191 nan 8.210 nan 0.000 0.409 135 L N 0.147 121.160 121.223 -0.350 0.000 2.141 135 L HA -0.182 4.161 4.340 0.005 0.000 0.209 135 L C 2.766 179.410 176.870 -0.377 0.000 1.094 135 L CA 1.140 55.774 54.840 -0.342 0.000 0.763 135 L CB -0.550 41.289 42.059 -0.366 0.000 0.908 135 L HN 0.208 nan 8.230 nan 0.000 0.437 136 R N 0.260 120.460 120.500 -0.500 0.000 2.073 136 R HA -0.140 4.203 4.340 0.005 0.000 0.234 136 R C 2.276 178.380 176.300 -0.326 0.000 1.134 136 R CA 1.550 57.416 56.100 -0.389 0.000 0.952 136 R CB -0.478 29.539 30.300 -0.472 0.000 0.850 136 R HN 0.377 nan 8.270 nan 0.000 0.433 137 G N 0.778 109.356 108.800 -0.371 0.000 2.408 137 G HA2 -0.203 3.760 3.960 0.005 0.000 0.217 137 G HA3 -0.203 3.760 3.960 0.005 0.000 0.217 137 G C 1.465 176.110 174.900 -0.426 0.000 1.150 137 G CA 0.469 45.261 45.100 -0.512 0.000 0.776 137 G HN 0.220 nan 8.290 nan 0.000 0.542 138 L N 0.146 121.147 121.223 -0.371 0.000 2.093 138 L HA -0.042 4.301 4.340 0.005 0.000 0.208 138 L C 2.799 179.369 176.870 -0.501 0.000 1.085 138 L CA 1.464 56.008 54.840 -0.494 0.000 0.755 138 L CB -0.349 41.402 42.059 -0.514 0.000 0.904 138 L HN 0.252 nan 8.230 nan 0.000 0.435 139 K N -0.150 120.078 120.400 -0.287 0.000 2.032 139 K HA -0.287 4.036 4.320 0.005 0.000 0.209 139 K C 2.306 178.855 176.600 -0.085 0.000 1.048 139 K CA 1.934 58.147 56.287 -0.125 0.000 0.927 139 K CB -0.354 32.111 32.500 -0.059 0.000 0.712 139 K HN 0.145 nan 8.250 nan 0.000 0.441 140 Y N 1.646 121.775 120.300 -0.284 0.000 2.114 140 Y HA -0.248 4.304 4.550 0.005 0.000 0.284 140 Y C 2.095 177.865 175.900 -0.217 0.000 1.143 140 Y CA 1.925 59.865 58.100 -0.267 0.000 1.135 140 Y CB -0.312 37.818 38.460 -0.550 0.000 0.980 140 Y HN 0.147 nan 8.280 nan 0.000 0.499 141 I N -0.190 120.255 120.570 -0.209 0.000 2.163 141 I HA -0.417 3.756 4.170 0.005 0.000 0.243 141 I C 2.020 178.112 176.117 -0.040 0.000 1.085 141 I CA 2.320 63.499 61.300 -0.201 0.000 1.347 141 I CB -0.637 37.239 38.000 -0.207 0.000 1.044 141 I HN 0.439 nan 8.210 nan 0.000 0.408 142 H N 0.304 119.332 119.070 -0.071 0.000 2.422 142 H HA -0.144 4.415 4.556 0.005 0.000 0.298 142 H C 2.537 177.839 175.328 -0.043 0.000 1.098 142 H CA 1.309 57.344 56.048 -0.022 0.000 1.315 142 H CB 0.055 29.822 29.762 0.008 0.000 1.382 142 H HN 0.517 nan 8.280 nan 0.000 0.523 143 S N 0.592 116.306 115.700 0.023 0.000 2.447 143 S HA -0.029 4.444 4.470 0.005 0.000 0.233 143 S C 2.024 176.591 174.600 -0.056 0.000 1.006 143 S CA 0.590 58.772 58.200 -0.030 0.000 0.957 143 S CB 0.048 63.204 63.200 -0.074 0.000 0.773 143 S HN 0.404 nan 8.310 nan 0.000 0.507 144 A N 1.015 123.778 122.820 -0.096 0.000 2.302 144 A HA 0.294 4.617 4.320 0.005 0.000 0.219 144 A C 0.334 177.972 177.584 0.090 0.000 1.243 144 A CA 0.237 52.255 52.037 -0.031 0.000 0.856 144 A CB -0.455 18.466 19.000 -0.133 0.000 0.893 144 A HN 0.371 nan 8.150 nan 0.000 0.491 145 D N -1.008 119.433 120.400 0.069 0.000 2.800 145 D HA -0.154 4.489 4.640 0.005 0.000 0.232 145 D C -0.312 176.057 176.300 0.114 0.000 1.137 145 D CA 1.155 55.201 54.000 0.076 0.000 0.718 145 D CB -1.657 39.176 40.800 0.055 0.000 1.084 145 D HN 0.577 nan 8.370 nan 0.000 0.432 146 I N 0.246 120.899 120.570 0.139 0.000 2.530 146 I HA 0.439 4.612 4.170 0.005 0.000 0.297 146 I C 0.640 176.892 176.117 0.225 0.000 1.011 146 I CA -0.923 60.482 61.300 0.175 0.000 1.107 146 I CB 1.805 39.908 38.000 0.172 0.000 1.285 146 I HN -0.171 nan 8.210 nan 0.000 0.436 147 I N 4.446 125.143 120.570 0.212 0.000 2.404 147 I HA 0.218 4.391 4.170 0.005 0.000 0.293 147 I C 1.107 177.391 176.117 0.278 0.000 0.992 147 I CA -0.573 60.885 61.300 0.263 0.000 1.149 147 I CB 1.659 39.798 38.000 0.231 0.000 1.315 147 I HN 0.676 nan 8.210 nan 0.000 0.446 148 H N 6.657 125.880 119.070 0.255 0.000 2.293 148 H HA -0.049 4.510 4.556 0.005 0.000 0.300 148 H C 1.200 176.605 175.328 0.128 0.000 1.082 148 H CA 2.285 58.451 56.048 0.198 0.000 1.308 148 H CB 0.424 30.292 29.762 0.177 0.000 1.375 148 H HN 0.650 nan 8.280 nan 0.000 0.495 149 R N -1.229 119.499 120.500 0.381 0.000 3.621 149 R HA -0.186 4.157 4.340 0.005 0.000 0.410 149 R C -0.168 176.293 176.300 0.268 0.000 0.541 149 R CA 1.501 57.751 56.100 0.251 0.000 1.518 149 R CB -1.521 28.803 30.300 0.039 0.000 2.022 149 R HN 0.370 nan 8.270 nan 0.000 0.356 150 D N 0.594 121.243 120.400 0.414 0.000 2.952 150 D HA 0.233 4.876 4.640 0.005 0.000 0.373 150 D C -0.625 175.689 176.300 0.023 0.000 1.360 150 D CA -0.193 53.945 54.000 0.229 0.000 0.788 150 D CB 0.346 41.260 40.800 0.190 0.000 1.192 150 D HN 0.095 nan 8.370 nan 0.000 0.462 151 L N 2.051 123.113 121.223 -0.268 0.000 2.462 151 L HA 0.226 4.569 4.340 0.005 0.000 0.272 151 L C 0.085 176.792 176.870 -0.271 0.000 1.166 151 L CA 0.649 55.165 54.840 -0.540 0.000 0.880 151 L CB 0.200 42.008 42.059 -0.419 0.000 1.142 151 L HN 0.236 nan 8.230 nan 0.000 0.473 152 K N 3.185 123.384 120.400 -0.335 0.000 2.579 152 K HA 0.424 4.747 4.320 0.005 0.000 0.284 152 K C -2.781 173.572 176.600 -0.411 0.000 0.990 152 K CA -1.540 54.422 56.287 -0.540 0.000 0.880 152 K CB 1.178 33.458 32.500 -0.366 0.000 1.488 152 K HN 0.000 nan 8.250 nan 0.000 0.425 153 P HA -0.247 nan 4.420 nan 0.000 0.216 153 P C 1.338 178.564 177.300 -0.123 0.000 1.150 153 P CA 2.037 65.004 63.100 -0.223 0.000 0.843 153 P CB 0.082 31.693 31.700 -0.148 0.000 0.787 154 S N -0.397 115.241 115.700 -0.103 0.000 2.474 154 S HA -0.124 4.349 4.470 0.005 0.000 0.235 154 S C 1.262 175.843 174.600 -0.033 0.000 0.997 154 S CA 1.143 59.314 58.200 -0.049 0.000 0.949 154 S CB -1.313 61.867 63.200 -0.033 0.000 0.766 154 S HN 0.237 nan 8.310 nan 0.000 0.517 155 N N 0.763 119.438 118.700 -0.042 0.000 2.321 155 N HA 0.290 5.033 4.740 0.005 0.000 0.242 155 N C -0.666 174.849 175.510 0.008 0.000 1.141 155 N CA -0.347 52.710 53.050 0.012 0.000 0.864 155 N CB -0.184 38.351 38.487 0.081 0.000 1.100 155 N HN 0.392 nan 8.380 nan 0.000 0.510 156 L N 0.677 121.879 121.223 -0.036 0.000 2.353 156 L HA 0.707 5.050 4.340 0.005 0.000 0.270 156 L C -0.449 176.404 176.870 -0.028 0.000 1.003 156 L CA -0.979 53.835 54.840 -0.044 0.000 0.862 156 L CB 1.506 43.511 42.059 -0.091 0.000 1.221 156 L HN 0.120 nan 8.230 nan 0.000 0.430 157 A N 3.597 126.413 122.820 -0.007 0.000 2.301 157 A HA 0.803 5.126 4.320 0.005 0.000 0.312 157 A C -0.278 177.303 177.584 -0.004 0.000 1.182 157 A CA -0.494 51.545 52.037 0.004 0.000 0.826 157 A CB 1.146 20.159 19.000 0.023 0.000 1.134 157 A HN 0.483 nan 8.150 nan 0.000 0.501 158 V N 1.186 121.104 119.914 0.006 0.000 2.656 158 V HA 0.620 4.743 4.120 0.005 0.000 0.307 158 V C -0.253 175.857 176.094 0.027 0.000 1.051 158 V CA -1.204 61.102 62.300 0.011 0.000 0.893 158 V CB 1.364 33.200 31.823 0.021 0.000 0.999 158 V HN 1.006 nan 8.190 nan 0.000 0.426 159 N N 2.424 121.141 118.700 0.028 0.000 2.327 159 N HA 0.129 4.872 4.740 0.005 0.000 0.257 159 N C 0.960 176.497 175.510 0.045 0.000 1.281 159 N CA 0.055 53.124 53.050 0.031 0.000 0.942 159 N CB 0.172 38.670 38.487 0.019 0.000 1.199 159 N HN 0.907 nan 8.380 nan 0.000 0.532 160 E N -1.555 118.668 120.200 0.039 0.000 2.209 160 E HA -0.261 4.093 4.350 0.005 0.000 0.196 160 E C 0.124 176.750 176.600 0.044 0.000 0.993 160 E CA 1.596 58.019 56.400 0.038 0.000 0.819 160 E CB -0.469 29.247 29.700 0.027 0.000 0.745 160 E HN 0.771 nan 8.360 nan 0.000 0.477 161 D N -0.239 120.195 120.400 0.058 0.000 2.342 161 D HA 0.017 4.660 4.640 0.005 0.000 0.221 161 D C 0.119 176.517 176.300 0.163 0.000 1.101 161 D CA -0.146 53.899 54.000 0.075 0.000 0.837 161 D CB 0.086 40.922 40.800 0.059 0.000 0.938 161 D HN 0.280 nan 8.370 nan 0.000 0.508 162 C N 0.659 120.056 119.300 0.162 0.000 4.552 162 C HA -0.148 4.315 4.460 0.005 0.000 0.268 162 C C 0.280 175.360 174.990 0.150 0.000 1.288 162 C CA -0.192 58.955 59.018 0.215 0.000 1.776 162 C CB -2.418 25.526 27.740 0.340 0.000 1.415 162 C HN 0.477 nan 8.230 nan 0.000 0.729 163 E N 0.138 120.413 120.200 0.126 0.000 2.290 163 E HA 0.436 4.789 4.350 0.005 0.000 0.277 163 E C -0.038 176.532 176.600 -0.050 0.000 1.035 163 E CA 0.045 56.464 56.400 0.032 0.000 0.873 163 E CB 0.870 30.618 29.700 0.079 0.000 1.029 163 E HN 0.585 nan 8.360 nan 0.000 0.419 164 L N 3.344 124.487 121.223 -0.134 0.000 2.325 164 L HA 0.451 4.794 4.340 0.005 0.000 0.278 164 L C -0.969 175.852 176.870 -0.081 0.000 1.023 164 L CA -0.532 54.237 54.840 -0.118 0.000 0.811 164 L CB 0.816 42.757 42.059 -0.196 0.000 1.249 164 L HN 0.376 nan 8.230 nan 0.000 0.431 165 K N 5.701 126.076 120.400 -0.041 0.000 2.397 165 K HA 0.498 4.821 4.320 0.005 0.000 0.253 165 K C -1.258 175.347 176.600 0.008 0.000 0.932 165 K CA -0.631 55.650 56.287 -0.010 0.000 0.795 165 K CB 2.439 34.956 32.500 0.027 0.000 1.159 165 K HN 0.523 nan 8.250 nan 0.000 0.424 166 I N 4.558 125.138 120.570 0.017 0.000 2.395 166 I HA 0.207 4.380 4.170 0.005 0.000 0.289 166 I C -0.084 176.165 176.117 0.220 0.000 1.023 166 I CA -0.484 60.869 61.300 0.088 0.000 1.350 166 I CB 0.450 38.487 38.000 0.060 0.000 1.409 166 I HN 0.284 nan 8.210 nan 0.000 0.507 167 L N 5.099 126.460 121.223 0.230 0.000 2.334 167 L HA 0.487 4.830 4.340 0.005 0.000 0.270 167 L C 0.007 176.998 176.870 0.201 0.000 1.018 167 L CA -0.847 54.117 54.840 0.206 0.000 0.811 167 L CB 1.029 43.145 42.059 0.096 0.000 1.271 167 L HN 0.586 nan 8.230 nan 0.000 0.443 168 D N 0.297 120.658 120.400 -0.066 0.000 2.870 168 D HA -0.217 4.426 4.640 0.005 0.000 0.228 168 D C -0.361 175.604 176.300 -0.559 0.000 1.147 168 D CA 0.949 54.780 54.000 -0.281 0.000 0.757 168 D CB -1.513 39.223 40.800 -0.107 0.000 1.091 168 D HN 0.398 nan 8.370 nan 0.000 0.429 169 F N -1.690 117.987 119.950 -0.456 0.000 2.471 169 F HA 0.488 5.018 4.527 0.005 0.000 0.353 169 F C 1.723 177.309 175.800 -0.356 0.000 1.113 169 F CA -0.180 57.403 58.000 -0.696 0.000 1.262 169 F CB 0.698 39.543 39.000 -0.258 0.000 1.146 169 F HN 0.023 nan 8.300 nan 0.000 0.578 170 G N 2.438 111.119 108.800 -0.199 0.000 2.189 170 G HA2 -0.318 3.645 3.960 0.005 0.000 0.267 170 G HA3 -0.318 3.645 3.960 0.005 0.000 0.267 170 G C 0.696 175.509 174.900 -0.144 0.000 0.975 170 G CA 0.593 45.647 45.100 -0.078 0.000 0.644 170 G HN 0.744 nan 8.290 nan 0.000 0.537 171 L N 0.316 121.389 121.223 -0.250 0.000 2.034 171 L HA 0.388 4.731 4.340 0.005 0.000 0.203 171 L C 2.379 179.161 176.870 -0.147 0.000 1.074 171 L CA 1.052 55.768 54.840 -0.207 0.000 0.748 171 L CB -0.673 41.234 42.059 -0.254 0.000 0.905 171 L HN 0.490 nan 8.230 nan 0.000 0.439 172 A N 0.295 123.031 122.820 -0.139 0.000 2.448 172 A HA 0.303 4.626 4.320 0.005 0.000 0.239 172 A C -0.044 177.450 177.584 -0.149 0.000 1.080 172 A CA 0.220 52.188 52.037 -0.115 0.000 0.779 172 A CB 0.331 19.288 19.000 -0.073 0.000 1.026 172 A HN 0.333 nan 8.150 nan 0.000 0.499 173 R N -0.753 119.647 120.500 -0.167 0.000 2.725 173 R HA 0.359 4.702 4.340 0.005 0.000 0.277 173 R C -0.963 175.192 176.300 -0.241 0.000 0.987 173 R CA -0.600 55.352 56.100 -0.247 0.000 0.901 173 R CB 0.988 31.217 30.300 -0.118 0.000 1.207 173 R HN 0.852 nan 8.270 nan 0.000 0.463 174 H N 2.736 121.791 119.070 -0.025 0.000 3.513 174 H HA 0.014 4.572 4.556 0.005 0.000 0.253 174 H C 0.359 175.673 175.328 -0.023 0.000 1.514 174 H CA 0.577 56.597 56.048 -0.046 0.000 1.565 174 H CB -1.252 28.455 29.762 -0.092 0.000 1.776 174 H HN 0.739 nan 8.280 nan 0.000 0.562 186 R N -1.114 119.341 120.500 -0.075 0.000 2.082 186 R HA -0.041 4.302 4.340 0.005 0.000 0.449 186 R C 0.505 176.917 176.300 0.185 0.000 0.355 186 R CA 0.577 56.712 56.100 0.058 0.000 1.374 186 R CB -2.237 28.092 30.300 0.048 0.000 1.993 186 R HN 0.507 nan 8.270 nan 0.000 0.268 187 W N 0.012 121.290 121.300 -0.037 0.000 2.465 187 W HA 0.053 4.715 4.660 0.003 0.000 0.268 187 W C 1.080 177.370 176.519 -0.382 0.000 1.242 187 W CA 0.977 58.173 57.345 -0.248 0.000 1.248 187 W CB -0.466 28.717 29.460 -0.462 0.000 1.118 187 W HN 0.211 nan 8.180 nan 0.000 0.587 188 Y N -0.911 119.620 120.300 0.385 0.000 2.531 188 Y HA 0.269 4.822 4.550 0.004 0.000 0.249 188 Y C 1.105 177.228 175.900 0.371 0.000 1.168 188 Y CA -0.739 57.572 58.100 0.351 0.000 1.226 188 Y CB -0.311 38.278 38.460 0.215 0.000 1.177 188 Y HN -0.354 nan 8.280 nan 0.000 0.527 189 R N 1.918 122.611 120.500 0.322 0.000 2.298 189 R HA 0.557 4.900 4.340 0.005 0.000 0.310 189 R C 0.231 176.447 176.300 -0.140 0.000 1.068 189 R CA -0.214 55.958 56.100 0.120 0.000 0.957 189 R CB 0.414 30.725 30.300 0.018 0.000 1.003 189 R HN 0.223 nan 8.270 nan 0.000 0.454 190 A N 6.714 129.332 122.820 -0.336 0.000 2.561 190 A HA 0.121 4.444 4.320 0.005 0.000 0.234 190 A C -1.506 175.551 177.584 -0.878 0.000 1.055 190 A CA -1.033 50.448 52.037 -0.926 0.000 0.756 190 A CB 0.030 18.773 19.000 -0.429 0.000 0.986 190 A HN 0.780 nan 8.150 nan 0.000 0.505 191 P HA -0.205 nan 4.420 nan 0.000 0.218 191 P C 1.065 177.894 177.300 -0.786 0.000 1.149 191 P CA 1.529 64.121 63.100 -0.847 0.000 0.817 191 P CB 0.027 31.211 31.700 -0.860 0.000 0.785 192 E N 0.528 120.268 120.200 -0.766 0.000 2.204 192 E HA -0.141 4.212 4.350 0.005 0.000 0.195 192 E C 2.029 178.298 176.600 -0.552 0.000 0.990 192 E CA 1.002 56.943 56.400 -0.765 0.000 0.821 192 E CB -1.086 28.431 29.700 -0.304 0.000 0.750 192 E HN 0.329 nan 8.360 nan 0.000 0.477 193 I N 0.694 120.959 120.570 -0.509 0.000 2.400 193 I HA -0.148 4.025 4.170 0.005 0.000 0.248 193 I C 2.707 178.607 176.117 -0.361 0.000 1.109 193 I CA 0.691 61.688 61.300 -0.506 0.000 1.425 193 I CB -0.267 37.310 38.000 -0.705 0.000 1.094 193 I HN -0.020 nan 8.210 nan 0.000 0.425 194 M N 0.288 119.686 119.600 -0.337 0.000 2.279 194 M HA -0.129 4.354 4.480 0.005 0.000 0.264 194 M C 2.116 178.352 176.300 -0.107 0.000 1.062 194 M CA 1.700 56.899 55.300 -0.169 0.000 1.099 194 M CB -0.634 31.803 32.600 -0.271 0.000 1.394 194 M HN 0.291 nan 8.290 nan 0.000 0.426 195 L N -0.598 120.432 121.223 -0.322 0.000 2.567 195 L HA 0.066 4.409 4.340 0.005 0.000 0.225 195 L C 0.221 176.998 176.870 -0.155 0.000 1.119 195 L CA -0.165 54.521 54.840 -0.257 0.000 0.871 195 L CB -0.454 41.206 42.059 -0.665 0.000 1.036 195 L HN 0.373 nan 8.230 nan 0.000 0.459 196 N N -0.082 118.511 118.700 -0.179 0.000 2.708 196 N HA -0.206 4.537 4.740 0.005 0.000 0.255 196 N C -0.762 174.835 175.510 0.144 0.000 1.046 196 N CA 0.114 53.140 53.050 -0.041 0.000 0.715 196 N CB -0.532 37.945 38.487 -0.017 0.000 0.895 196 N HN 0.153 nan 8.380 nan 0.000 0.545 197 W N 1.445 122.713 121.300 -0.052 0.000 2.150 197 W HA 0.160 4.824 4.660 0.006 0.000 0.341 197 W C 1.796 178.282 176.519 -0.055 0.000 1.276 197 W CA -0.703 56.596 57.345 -0.077 0.000 1.238 197 W CB -0.034 29.336 29.460 -0.151 0.000 1.128 197 W HN 0.238 nan 8.180 nan 0.000 0.581 198 M N 1.479 121.173 119.600 0.156 0.000 2.346 198 M HA -0.138 4.345 4.480 0.005 0.000 0.263 198 M C 0.495 176.916 176.300 0.202 0.000 1.064 198 M CA 1.755 57.147 55.300 0.153 0.000 1.083 198 M CB -1.451 31.247 32.600 0.164 0.000 1.399 198 M HN 0.390 nan 8.290 nan 0.000 0.435 199 H N -2.697 116.468 119.070 0.158 0.000 3.046 199 H HA 0.498 5.057 4.556 0.005 0.000 0.361 199 H C -1.617 173.812 175.328 0.168 0.000 1.235 199 H CA -1.099 54.987 56.048 0.064 0.000 1.146 199 H CB 0.652 30.404 29.762 -0.017 0.000 1.859 199 H HN 0.114 nan 8.280 nan 0.000 0.548 200 Y N 0.580 120.979 120.300 0.166 0.000 2.615 200 Y HA 0.562 5.116 4.550 0.006 0.000 0.341 200 Y C -1.075 174.904 175.900 0.130 0.000 1.089 200 Y CA -1.071 57.097 58.100 0.112 0.000 1.049 200 Y CB 1.161 39.658 38.460 0.062 0.000 1.296 200 Y HN 0.850 nan 8.280 nan 0.000 0.470 201 N N -0.728 118.114 118.700 0.238 0.000 3.002 201 N HA 0.273 5.016 4.740 0.005 0.000 0.331 201 N C 0.091 175.689 175.510 0.147 0.000 1.384 201 N CA -0.801 52.319 53.050 0.116 0.000 0.780 201 N CB 0.643 39.180 38.487 0.083 0.000 1.492 201 N HN 0.791 nan 8.380 nan 0.000 0.608 202 Q N -1.064 118.726 119.800 -0.017 0.000 2.226 202 Q HA -0.103 4.240 4.340 0.005 0.000 0.204 202 Q C 1.004 176.956 176.000 -0.080 0.000 0.975 202 Q CA 1.825 57.492 55.803 -0.227 0.000 0.866 202 Q CB -0.516 27.823 28.738 -0.667 0.000 0.915 202 Q HN 0.886 nan 8.270 nan 0.000 0.440 203 T N -2.258 112.333 114.554 0.062 0.000 3.155 203 T HA -0.012 4.341 4.350 0.005 0.000 0.264 203 T C 1.758 176.591 174.700 0.221 0.000 1.160 203 T CA 0.323 62.521 62.100 0.163 0.000 1.075 203 T CB -0.149 68.816 68.868 0.161 0.000 0.921 203 T HN 0.021 nan 8.240 nan 0.000 0.533 204 V N 2.058 122.096 119.914 0.206 0.000 2.469 204 V HA -0.169 3.954 4.120 0.005 0.000 0.251 204 V C 2.298 178.547 176.094 0.258 0.000 1.064 204 V CA 2.211 64.629 62.300 0.196 0.000 1.066 204 V CB -0.493 31.428 31.823 0.164 0.000 0.667 204 V HN 0.540 nan 8.190 nan 0.000 0.461 205 D N -0.537 120.028 120.400 0.275 0.000 2.234 205 D HA -0.048 4.595 4.640 0.005 0.000 0.205 205 D C 2.038 178.483 176.300 0.241 0.000 0.962 205 D CA 0.744 54.910 54.000 0.277 0.000 0.855 205 D CB -0.016 41.014 40.800 0.384 0.000 0.951 205 D HN 0.312 nan 8.370 nan 0.000 0.500 206 I N 0.418 121.146 120.570 0.263 0.000 2.315 206 I HA -0.193 3.980 4.170 0.005 0.000 0.248 206 I C 2.355 178.598 176.117 0.210 0.000 1.117 206 I CA 0.610 62.033 61.300 0.205 0.000 1.404 206 I CB -1.037 37.082 38.000 0.199 0.000 1.071 206 I HN 0.263 nan 8.210 nan 0.000 0.419 207 W N 2.285 123.656 121.300 0.118 0.000 2.335 207 W HA -0.253 4.410 4.660 0.004 0.000 0.311 207 W C 2.506 179.115 176.519 0.151 0.000 1.213 207 W CA 2.000 59.422 57.345 0.128 0.000 1.274 207 W CB -0.316 29.207 29.460 0.105 0.000 1.148 207 W HN 0.106 nan 8.180 nan 0.000 0.498 208 S N 0.840 116.755 115.700 0.358 0.000 2.370 208 S HA -0.199 4.274 4.470 0.005 0.000 0.226 208 S C 1.860 176.533 174.600 0.123 0.000 1.033 208 S CA 1.778 60.148 58.200 0.284 0.000 1.011 208 S CB -0.857 62.481 63.200 0.229 0.000 0.852 208 S HN 0.146 nan 8.310 nan 0.000 0.457 209 V N 1.889 121.839 119.914 0.060 0.000 2.287 209 V HA -0.186 3.937 4.120 0.005 0.000 0.248 209 V C 2.681 178.755 176.094 -0.033 0.000 1.053 209 V CA 1.994 64.295 62.300 0.001 0.000 1.027 209 V CB -1.644 30.182 31.823 0.004 0.000 0.646 209 V HN 0.592 nan 8.190 nan 0.000 0.447 210 G N -1.047 107.704 108.800 -0.081 0.000 2.446 210 G HA2 -0.293 3.670 3.960 0.005 0.000 0.217 210 G HA3 -0.293 3.670 3.960 0.005 0.000 0.217 210 G C 1.729 176.501 174.900 -0.212 0.000 1.168 210 G CA 1.440 46.430 45.100 -0.184 0.000 0.771 210 G HN 0.550 nan 8.290 nan 0.000 0.551 211 C N 0.198 119.396 119.300 -0.170 0.000 2.429 211 C HA 0.076 4.539 4.460 0.005 0.000 0.277 211 C C 2.846 177.881 174.990 0.075 0.000 1.262 211 C CA 0.466 59.447 59.018 -0.062 0.000 1.733 211 C CB -0.997 26.817 27.740 0.123 0.000 2.010 211 C HN 0.470 nan 8.230 nan 0.000 0.483 212 I N 0.418 121.066 120.570 0.130 0.000 2.202 212 I HA -0.263 3.910 4.170 0.005 0.000 0.242 212 I C 2.674 178.780 176.117 -0.018 0.000 1.091 212 I CA 1.660 63.005 61.300 0.074 0.000 1.368 212 I CB -0.455 37.521 38.000 -0.040 0.000 1.058 212 I HN 0.347 nan 8.210 nan 0.000 0.410 213 M N 0.757 120.319 119.600 -0.063 0.000 2.080 213 M HA -0.246 4.237 4.480 0.005 0.000 0.260 213 M C 2.418 178.610 176.300 -0.180 0.000 1.068 213 M CA 2.279 57.518 55.300 -0.101 0.000 1.109 213 M CB -0.148 32.388 32.600 -0.107 0.000 1.342 213 M HN 0.275 nan 8.290 nan 0.000 0.405 214 A N -0.072 122.597 122.820 -0.252 0.000 1.908 214 A HA -0.261 4.063 4.320 0.005 0.000 0.218 214 A C 1.948 179.457 177.584 -0.126 0.000 1.181 214 A CA 2.149 53.993 52.037 -0.321 0.000 0.627 214 A CB -0.962 17.866 19.000 -0.286 0.000 0.818 214 A HN 0.739 nan 8.150 nan 0.000 0.445 215 E N -0.188 119.966 120.200 -0.077 0.000 2.106 215 E HA -0.129 4.224 4.350 0.005 0.000 0.192 215 E C 1.897 178.481 176.600 -0.028 0.000 0.984 215 E CA 0.956 57.338 56.400 -0.030 0.000 0.806 215 E CB -0.198 29.528 29.700 0.042 0.000 0.750 215 E HN 0.642 nan 8.360 nan 0.000 0.458 216 L N 0.453 121.649 121.223 -0.045 0.000 2.093 216 L HA -0.158 4.185 4.340 0.005 0.000 0.208 216 L C 2.462 179.307 176.870 -0.041 0.000 1.085 216 L CA 0.697 55.504 54.840 -0.055 0.000 0.755 216 L CB -0.283 41.729 42.059 -0.078 0.000 0.904 216 L HN 0.252 nan 8.230 nan 0.000 0.435 217 L N -0.645 120.547 121.223 -0.052 0.000 2.156 217 L HA -0.111 4.232 4.340 0.005 0.000 0.208 217 L C 2.524 179.397 176.870 0.006 0.000 1.095 217 L CA 1.661 56.481 54.840 -0.033 0.000 0.770 217 L CB -0.472 41.526 42.059 -0.102 0.000 0.914 217 L HN 0.436 nan 8.230 nan 0.000 0.439 218 T N -5.475 109.085 114.554 0.011 0.000 2.969 218 T HA 0.244 4.597 4.350 0.005 0.000 0.250 218 T C 1.460 176.158 174.700 -0.004 0.000 1.021 218 T CA 0.498 62.611 62.100 0.021 0.000 1.003 218 T CB 0.810 69.705 68.868 0.044 0.000 1.040 218 T HN 0.327 nan 8.240 nan 0.000 0.492 219 G N 1.486 110.280 108.800 -0.010 0.000 2.148 219 G HA2 -0.236 3.727 3.960 0.005 0.000 0.254 219 G HA3 -0.236 3.727 3.960 0.005 0.000 0.254 219 G C 0.032 174.918 174.900 -0.024 0.000 0.981 219 G CA 0.119 45.213 45.100 -0.009 0.000 0.670 219 G HN 0.748 nan 8.290 nan 0.000 0.528 220 R N -0.250 120.222 120.500 -0.048 0.000 2.750 220 R HA 0.535 4.878 4.340 0.005 0.000 0.281 220 R C -0.112 176.111 176.300 -0.128 0.000 0.972 220 R CA -0.495 55.550 56.100 -0.091 0.000 0.912 220 R CB 1.158 31.389 30.300 -0.116 0.000 1.187 220 R HN 0.135 nan 8.270 nan 0.000 0.464 221 T N 3.396 117.833 114.554 -0.194 0.000 2.888 221 T HA -0.009 4.344 4.350 0.005 0.000 0.301 221 T C 1.294 175.770 174.700 -0.374 0.000 1.001 221 T CA -0.167 61.760 62.100 -0.288 0.000 1.147 221 T CB 0.669 69.209 68.868 -0.547 0.000 0.931 221 T HN 0.367 nan 8.240 nan 0.000 0.541 222 L N 2.809 123.776 121.223 -0.427 0.000 2.027 222 L HA 0.187 4.530 4.340 0.005 0.000 0.206 222 L C 0.233 176.615 176.870 -0.813 0.000 1.074 222 L CA 1.777 56.209 54.840 -0.680 0.000 0.745 222 L CB -0.164 41.370 42.059 -0.874 0.000 0.898 222 L HN 0.625 nan 8.230 nan 0.000 0.433 223 F N 0.930 120.703 119.950 -0.295 0.000 2.550 223 F HA 0.411 4.941 4.527 0.005 0.000 0.348 223 F C -2.111 173.369 175.800 -0.534 0.000 1.219 223 F CA -2.545 55.284 58.000 -0.284 0.000 1.203 223 F CB 0.279 39.216 39.000 -0.105 0.000 1.436 223 F HN 0.011 nan 8.300 nan 0.000 0.541 224 P HA 0.180 nan 4.420 nan 0.000 0.214 224 P C 0.560 177.640 177.300 -0.366 0.000 1.826 224 P CA 0.083 62.532 63.100 -1.084 0.000 0.977 224 P CB 0.472 31.566 31.700 -1.010 0.000 1.930 225 G N 0.812 109.582 108.800 -0.050 0.000 2.398 225 G HA2 0.212 4.175 3.960 0.005 0.000 0.246 225 G HA3 0.212 4.175 3.960 0.005 0.000 0.246 225 G C 1.102 176.176 174.900 0.291 0.000 1.289 225 G CA -0.101 45.074 45.100 0.125 0.000 0.869 225 G HN 0.318 nan 8.290 nan 0.000 0.543 226 T N -1.531 113.130 114.554 0.178 0.000 3.081 226 T HA 0.192 4.545 4.350 0.005 0.000 0.250 226 T C 0.367 175.145 174.700 0.130 0.000 1.100 226 T CA 0.705 62.914 62.100 0.181 0.000 1.038 226 T CB -0.122 68.822 68.868 0.126 0.000 0.962 226 T HN 0.656 nan 8.240 nan 0.000 0.516 227 D N -1.446 119.023 120.400 0.114 0.000 2.643 227 D HA 0.230 4.873 4.640 0.005 0.000 0.283 227 D C 0.484 176.848 176.300 0.107 0.000 1.242 227 D CA -0.861 53.199 54.000 0.100 0.000 0.863 227 D CB 0.413 41.260 40.800 0.079 0.000 1.382 227 D HN -0.013 nan 8.370 nan 0.000 0.444 228 H N -0.238 118.843 119.070 0.019 0.000 2.321 228 H HA 0.064 4.623 4.556 0.005 0.000 0.300 228 H C 1.518 176.846 175.328 0.000 0.000 1.087 228 H CA 2.168 58.218 56.048 0.002 0.000 1.319 228 H CB -0.090 29.663 29.762 -0.015 0.000 1.379 228 H HN 0.432 nan 8.280 nan 0.000 0.501 229 I N 0.067 120.655 120.570 0.030 0.000 2.179 229 I HA -0.226 3.947 4.170 0.005 0.000 0.242 229 I C 2.257 178.331 176.117 -0.073 0.000 1.088 229 I CA 1.726 63.010 61.300 -0.027 0.000 1.357 229 I CB -0.320 37.711 38.000 0.050 0.000 1.051 229 I HN 0.333 nan 8.210 nan 0.000 0.409 230 D N 0.369 120.752 120.400 -0.028 0.000 2.123 230 D HA -0.258 4.385 4.640 0.005 0.000 0.196 230 D C 2.128 178.396 176.300 -0.053 0.000 0.992 230 D CA 1.352 55.337 54.000 -0.024 0.000 0.833 230 D CB -0.039 40.768 40.800 0.013 0.000 0.954 230 D HN 0.190 nan 8.370 nan 0.000 0.455 231 Q N -0.516 119.245 119.800 -0.065 0.000 2.061 231 Q HA -0.115 4.228 4.340 0.005 0.000 0.204 231 Q C 1.992 177.877 176.000 -0.191 0.000 0.984 231 Q CA 1.085 56.837 55.803 -0.086 0.000 0.846 231 Q CB -0.552 28.151 28.738 -0.057 0.000 0.902 231 Q HN 0.267 nan 8.270 nan 0.000 0.421 232 L N 0.541 121.602 121.223 -0.269 0.000 2.083 232 L HA -0.138 4.205 4.340 0.005 0.000 0.209 232 L C 1.945 178.694 176.870 -0.203 0.000 1.083 232 L CA 1.859 56.530 54.840 -0.281 0.000 0.752 232 L CB -0.846 41.037 42.059 -0.293 0.000 0.899 232 L HN 0.276 nan 8.230 nan 0.000 0.433 233 K N -0.819 119.497 120.400 -0.140 0.000 2.057 233 K HA -0.140 4.183 4.320 0.005 0.000 0.207 233 K C 2.086 178.639 176.600 -0.078 0.000 1.049 233 K CA 1.004 57.236 56.287 -0.092 0.000 0.931 233 K CB -0.203 32.262 32.500 -0.058 0.000 0.714 233 K HN 0.275 nan 8.250 nan 0.000 0.440 234 L N 0.820 122.000 121.223 -0.072 0.000 2.046 234 L HA -0.191 4.152 4.340 0.005 0.000 0.208 234 L C 2.386 179.206 176.870 -0.084 0.000 1.077 234 L CA 1.154 55.992 54.840 -0.002 0.000 0.747 234 L CB -0.429 41.669 42.059 0.065 0.000 0.896 234 L HN 0.169 nan 8.230 nan 0.000 0.432 235 I N -0.344 119.989 120.570 -0.394 0.000 2.163 235 I HA -0.293 3.880 4.170 0.005 0.000 0.240 235 I C 2.358 178.336 176.117 -0.232 0.000 1.081 235 I CA 1.327 62.210 61.300 -0.695 0.000 1.353 235 I CB -0.235 37.375 38.000 -0.651 0.000 1.054 235 I HN 0.174 nan 8.210 nan 0.000 0.407 236 L N 0.783 121.905 121.223 -0.168 0.000 2.201 236 L HA -0.153 4.190 4.340 0.005 0.000 0.212 236 L C 2.711 179.575 176.870 -0.010 0.000 1.105 236 L CA 1.041 55.836 54.840 -0.075 0.000 0.775 236 L CB -0.682 41.318 42.059 -0.099 0.000 0.913 236 L HN 0.346 nan 8.230 nan 0.000 0.440 237 R N 0.383 120.879 120.500 -0.007 0.000 2.189 237 R HA -0.155 4.188 4.340 0.005 0.000 0.223 237 R C 2.088 178.425 176.300 0.061 0.000 1.092 237 R CA 1.144 57.256 56.100 0.021 0.000 0.989 237 R CB -0.337 29.966 30.300 0.006 0.000 0.876 237 R HN 0.274 nan 8.270 nan 0.000 0.457 238 L N 1.101 122.394 121.223 0.118 0.000 2.130 238 L HA 0.012 4.355 4.340 0.005 0.000 0.200 238 L C 2.139 179.156 176.870 0.246 0.000 1.075 238 L CA 1.121 56.056 54.840 0.160 0.000 0.768 238 L CB 0.118 42.316 42.059 0.232 0.000 0.933 238 L HN 0.116 nan 8.230 nan 0.000 0.451 239 V N -1.678 118.398 119.914 0.271 0.000 3.406 239 V HA 0.486 4.609 4.120 0.005 0.000 0.263 239 V C 1.041 177.246 176.094 0.184 0.000 1.172 239 V CA 0.173 62.660 62.300 0.312 0.000 1.140 239 V CB -1.569 30.491 31.823 0.396 0.000 0.784 239 V HN 0.700 nan 8.190 nan 0.000 0.467 240 G N 0.984 109.856 108.800 0.120 0.000 2.733 240 G HA2 -0.087 3.876 3.960 0.005 0.000 0.686 240 G HA3 -0.087 3.876 3.960 0.005 0.000 0.686 240 G C -0.241 174.685 174.900 0.044 0.000 1.373 240 G CA -0.339 44.804 45.100 0.072 0.000 0.838 240 G HN 1.204 nan 8.290 nan 0.000 0.588 241 T N 0.545 115.112 114.554 0.021 0.000 2.802 241 T HA 0.550 4.903 4.350 0.005 0.000 0.305 241 T C -2.068 172.655 174.700 0.038 0.000 1.053 241 T CA -0.575 61.529 62.100 0.007 0.000 1.058 241 T CB 0.927 69.788 68.868 -0.012 0.000 0.988 241 T HN 0.567 nan 8.240 nan 0.000 0.539 242 P HA 0.300 nan 4.420 nan 0.000 0.268 242 P C 0.564 177.895 177.300 0.051 0.000 1.204 242 P CA -0.089 63.067 63.100 0.094 0.000 0.768 242 P CB 0.136 31.933 31.700 0.161 0.000 0.842 243 G N 1.350 110.178 108.800 0.048 0.000 2.588 243 G HA2 0.349 4.312 3.960 0.005 0.000 0.281 243 G HA3 0.349 4.312 3.960 0.005 0.000 0.281 243 G C 1.140 176.048 174.900 0.013 0.000 1.236 243 G CA -0.034 45.083 45.100 0.028 0.000 0.969 243 G HN 0.467 nan 8.290 nan 0.000 0.504 244 A N -0.893 121.930 122.820 0.006 0.000 1.908 244 A HA -0.112 4.211 4.320 0.005 0.000 0.218 244 A C 2.078 179.656 177.584 -0.011 0.000 1.181 244 A CA 2.231 54.265 52.037 -0.005 0.000 0.627 244 A CB -0.634 18.364 19.000 -0.003 0.000 0.818 244 A HN 0.776 nan 8.150 nan 0.000 0.445 245 E N -0.900 119.298 120.200 -0.003 0.000 2.077 245 E HA -0.194 4.159 4.350 0.005 0.000 0.193 245 E C 1.890 178.480 176.600 -0.018 0.000 0.989 245 E CA 1.336 57.733 56.400 -0.005 0.000 0.800 245 E CB -0.158 29.547 29.700 0.008 0.000 0.746 245 E HN 0.460 nan 8.360 nan 0.000 0.452 246 L N 0.566 121.782 121.223 -0.012 0.000 2.109 246 L HA -0.062 4.281 4.340 0.005 0.000 0.207 246 L C 2.167 178.962 176.870 -0.126 0.000 1.086 246 L CA 1.117 55.933 54.840 -0.041 0.000 0.760 246 L CB -0.403 41.676 42.059 0.033 0.000 0.910 246 L HN 0.189 nan 8.230 nan 0.000 0.437 247 L N -0.378 120.794 121.223 -0.086 0.000 2.079 247 L HA -0.237 4.106 4.340 0.005 0.000 0.210 247 L C 2.419 179.216 176.870 -0.121 0.000 1.081 247 L CA 1.692 56.468 54.840 -0.108 0.000 0.752 247 L CB -0.445 41.583 42.059 -0.053 0.000 0.896 247 L HN 0.224 nan 8.230 nan 0.000 0.433 248 K N -0.766 119.582 120.400 -0.088 0.000 2.362 248 K HA -0.138 4.185 4.320 0.005 0.000 0.200 248 K C 1.650 178.197 176.600 -0.090 0.000 1.046 248 K CA 0.865 57.108 56.287 -0.072 0.000 0.952 248 K CB 0.007 32.480 32.500 -0.045 0.000 0.753 248 K HN 0.302 nan 8.250 nan 0.000 0.466 249 K N 0.586 120.908 120.400 -0.129 0.000 2.487 249 K HA 0.065 4.388 4.320 0.005 0.000 0.192 249 K C -0.019 176.467 176.600 -0.190 0.000 1.027 249 K CA 0.175 56.385 56.287 -0.130 0.000 1.054 249 K CB 0.336 32.764 32.500 -0.119 0.000 0.824 249 K HN 0.001 nan 8.250 nan 0.000 0.510 250 I N 1.353 121.774 120.570 -0.248 0.000 2.308 250 I HA 0.004 4.177 4.170 0.005 0.000 0.293 250 I C 1.437 177.477 176.117 -0.130 0.000 1.078 250 I CA 0.239 61.376 61.300 -0.272 0.000 1.292 250 I CB 0.630 38.438 38.000 -0.319 0.000 1.423 250 I HN -0.035 nan 8.210 nan 0.000 0.493 251 S N 4.221 119.872 115.700 -0.083 0.000 2.419 251 S HA -0.094 4.379 4.470 0.005 0.000 0.235 251 S C 0.996 175.580 174.600 -0.025 0.000 1.019 251 S CA 1.232 59.413 58.200 -0.033 0.000 0.982 251 S CB 0.138 63.340 63.200 0.002 0.000 0.789 251 S HN 0.832 nan 8.310 nan 0.000 0.490 252 S N 0.169 115.853 115.700 -0.027 0.000 2.532 252 S HA 0.374 4.847 4.470 0.005 0.000 0.301 252 S C 0.887 175.483 174.600 -0.006 0.000 1.083 252 S CA -0.589 57.606 58.200 -0.008 0.000 1.025 252 S CB 1.597 64.802 63.200 0.009 0.000 1.056 252 S HN 0.338 nan 8.310 nan 0.000 0.494 253 E N 3.106 123.307 120.200 0.003 0.000 2.106 253 E HA -0.140 4.213 4.350 0.005 0.000 0.192 253 E C 1.749 178.366 176.600 0.027 0.000 0.984 253 E CA 1.813 58.218 56.400 0.008 0.000 0.806 253 E CB -1.149 28.555 29.700 0.006 0.000 0.750 253 E HN 0.731 nan 8.360 nan 0.000 0.458 254 S N 1.658 117.380 115.700 0.036 0.000 2.368 254 S HA 0.069 4.542 4.470 0.005 0.000 0.224 254 S C 2.357 177.019 174.600 0.104 0.000 1.029 254 S CA 1.009 59.244 58.200 0.059 0.000 0.988 254 S CB -0.443 62.783 63.200 0.045 0.000 0.838 254 S HN 0.444 nan 8.310 nan 0.000 0.462 255 A N 2.577 125.456 122.820 0.098 0.000 1.877 255 A HA -0.036 4.287 4.320 0.005 0.000 0.216 255 A C 2.327 180.000 177.584 0.149 0.000 1.186 255 A CA 1.475 53.609 52.037 0.161 0.000 0.620 255 A CB -0.795 18.270 19.000 0.107 0.000 0.822 255 A HN 0.520 nan 8.150 nan 0.000 0.443 256 R N 0.095 120.624 120.500 0.048 0.000 2.083 256 R HA -0.185 4.158 4.340 0.005 0.000 0.237 256 R C 1.907 178.228 176.300 0.035 0.000 1.137 256 R CA 2.069 58.174 56.100 0.009 0.000 0.951 256 R CB -0.497 29.790 30.300 -0.022 0.000 0.851 256 R HN 0.755 nan 8.270 nan 0.000 0.434 257 N N -0.885 117.849 118.700 0.056 0.000 2.244 257 N HA -0.211 4.532 4.740 0.005 0.000 0.183 257 N C 1.637 177.200 175.510 0.089 0.000 1.016 257 N CA 1.022 54.106 53.050 0.057 0.000 0.866 257 N CB -0.210 38.310 38.487 0.055 0.000 0.980 257 N HN 0.265 nan 8.380 nan 0.000 0.430 258 Y N 1.847 122.172 120.300 0.041 0.000 2.200 258 Y HA -0.116 4.437 4.550 0.005 0.000 0.290 258 Y C 1.909 177.847 175.900 0.064 0.000 1.137 258 Y CA 1.059 59.190 58.100 0.051 0.000 1.163 258 Y CB -0.325 38.173 38.460 0.064 0.000 0.988 258 Y HN -0.094 nan 8.280 nan 0.000 0.518 259 I N 0.991 121.463 120.570 -0.164 0.000 2.226 259 I HA -0.332 3.841 4.170 0.005 0.000 0.245 259 I C 2.433 178.450 176.117 -0.166 0.000 1.100 259 I CA 1.659 62.839 61.300 -0.200 0.000 1.374 259 I CB -0.706 37.342 38.000 0.079 0.000 1.057 259 I HN 0.333 nan 8.210 nan 0.000 0.413 260 Q N -0.282 119.465 119.800 -0.088 0.000 2.291 260 Q HA -0.133 4.210 4.340 0.005 0.000 0.205 260 Q C 2.297 178.253 176.000 -0.074 0.000 0.970 260 Q CA 1.600 57.366 55.803 -0.061 0.000 0.876 260 Q CB -0.344 28.377 28.738 -0.027 0.000 0.935 260 Q HN 0.664 nan 8.270 nan 0.000 0.455 261 S N -0.036 115.605 115.700 -0.098 0.000 2.507 261 S HA -0.048 4.425 4.470 0.005 0.000 0.235 261 S C 0.791 175.332 174.600 -0.098 0.000 0.988 261 S CA -0.021 58.137 58.200 -0.069 0.000 0.944 261 S CB -0.090 63.100 63.200 -0.016 0.000 0.762 261 S HN 0.073 nan 8.310 nan 0.000 0.526 262 L N 2.940 124.061 121.223 -0.169 0.000 2.410 262 L HA 0.250 4.594 4.340 0.005 0.000 0.273 262 L C 1.902 178.723 176.870 -0.082 0.000 1.144 262 L CA 0.499 55.250 54.840 -0.148 0.000 0.863 262 L CB -0.242 41.700 42.059 -0.196 0.000 1.140 262 L HN 0.309 nan 8.230 nan 0.000 0.463 263 T N 2.270 116.790 114.554 -0.058 0.000 2.777 263 T HA -0.285 4.068 4.350 0.005 0.000 0.259 263 T C 0.330 175.013 174.700 -0.029 0.000 1.034 263 T CA 2.046 64.124 62.100 -0.036 0.000 1.161 263 T CB -0.098 68.752 68.868 -0.030 0.000 0.843 263 T HN 0.664 nan 8.240 nan 0.000 0.477 264 Q N -0.079 119.702 119.800 -0.031 0.000 2.197 264 Q HA -0.064 4.279 4.340 0.005 0.000 0.257 264 Q C -1.437 174.556 176.000 -0.012 0.000 0.951 264 Q CA 0.514 56.305 55.803 -0.020 0.000 0.482 264 Q CB -1.118 27.612 28.738 -0.014 0.000 0.579 264 Q HN 0.507 nan 8.270 nan 0.000 0.320 265 M N 3.364 122.961 119.600 -0.005 0.000 2.326 265 M HA 0.509 4.992 4.480 0.005 0.000 0.292 265 M C -2.332 173.979 176.300 0.018 0.000 1.081 265 M CA -1.924 53.379 55.300 0.004 0.000 0.919 265 M CB 1.775 34.376 32.600 0.001 0.000 1.634 265 M HN 0.199 nan 8.290 nan 0.000 0.451 266 P HA 0.263 nan 4.420 nan 0.000 0.281 266 P C -0.703 176.631 177.300 0.056 0.000 1.249 266 P CA -0.504 62.616 63.100 0.034 0.000 0.810 266 P CB 1.125 32.841 31.700 0.027 0.000 1.008 267 K N 2.838 123.280 120.400 0.070 0.000 2.412 267 K HA 0.154 4.477 4.320 0.005 0.000 0.281 267 K C 0.141 176.814 176.600 0.121 0.000 1.027 267 K CA -0.013 56.341 56.287 0.111 0.000 0.989 267 K CB 0.112 32.669 32.500 0.096 0.000 0.935 267 K HN 0.472 nan 8.250 nan 0.000 0.475 268 M N 2.888 122.596 119.600 0.179 0.000 2.288 268 M HA 0.101 4.584 4.480 0.005 0.000 0.334 268 M C 0.570 177.023 176.300 0.254 0.000 1.150 268 M CA -0.387 55.012 55.300 0.164 0.000 1.118 268 M CB 0.826 33.493 32.600 0.111 0.000 1.501 268 M HN 0.577 nan 8.290 nan 0.000 0.462 269 N N 0.860 119.665 118.700 0.174 0.000 2.458 269 N HA 0.112 4.856 4.740 0.005 0.000 0.270 269 N C -0.149 175.544 175.510 0.304 0.000 1.102 269 N CA -0.018 53.147 53.050 0.192 0.000 0.967 269 N CB 0.786 39.329 38.487 0.093 0.000 1.078 269 N HN 0.444 nan 8.380 nan 0.000 0.471 270 F N 2.164 122.136 119.950 0.037 0.000 2.293 270 F HA 0.073 4.603 4.527 0.006 0.000 0.297 270 F C 2.346 178.210 175.800 0.105 0.000 1.089 270 F CA 0.267 58.321 58.000 0.091 0.000 1.377 270 F CB -1.020 38.111 39.000 0.218 0.000 1.051 270 F HN 0.623 nan 8.300 nan 0.000 0.511 271 A N 0.176 123.146 122.820 0.250 0.000 1.978 271 A HA -0.223 4.100 4.320 0.005 0.000 0.220 271 A C 2.182 179.812 177.584 0.077 0.000 1.170 271 A CA 1.931 54.057 52.037 0.148 0.000 0.636 271 A CB -0.837 18.220 19.000 0.094 0.000 0.810 271 A HN 0.435 nan 8.150 nan 0.000 0.448 272 N N -0.329 118.394 118.700 0.038 0.000 2.250 272 N HA -0.073 4.670 4.740 0.005 0.000 0.181 272 N C 1.666 177.102 175.510 -0.124 0.000 1.017 272 N CA 1.410 54.443 53.050 -0.028 0.000 0.866 272 N CB -0.043 38.431 38.487 -0.021 0.000 0.985 272 N HN 0.315 nan 8.380 nan 0.000 0.429 273 V N 0.659 120.423 119.914 -0.250 0.000 2.379 273 V HA -0.124 3.999 4.120 0.005 0.000 0.245 273 V C 0.469 176.143 176.094 -0.700 0.000 1.044 273 V CA 1.332 63.280 62.300 -0.587 0.000 1.036 273 V CB -0.378 30.876 31.823 -0.948 0.000 0.664 273 V HN 0.129 nan 8.190 nan 0.000 0.453 274 F N 2.221 122.112 119.950 -0.099 0.000 2.578 274 F HA 0.422 4.951 4.527 0.005 0.000 0.314 274 F C 0.504 176.273 175.800 -0.052 0.000 1.225 274 F CA -1.209 56.737 58.000 -0.091 0.000 1.215 274 F CB -0.256 38.685 39.000 -0.099 0.000 1.448 274 F HN 0.003 nan 8.300 nan 0.000 0.548 275 I N -0.437 120.148 120.570 0.026 0.000 2.598 275 I HA 0.429 4.602 4.170 0.005 0.000 0.284 275 I C 0.981 177.121 176.117 0.039 0.000 1.140 275 I CA 0.512 61.826 61.300 0.023 0.000 1.420 275 I CB 0.082 38.075 38.000 -0.011 0.000 1.387 275 I HN 0.670 nan 8.210 nan 0.000 0.553 276 G N 3.986 112.811 108.800 0.041 0.000 2.195 276 G HA2 -0.156 3.807 3.960 0.005 0.000 0.246 276 G HA3 -0.156 3.807 3.960 0.005 0.000 0.246 276 G C 0.452 175.378 174.900 0.045 0.000 0.984 276 G CA 0.147 45.270 45.100 0.037 0.000 0.633 276 G HN 1.364 nan 8.290 nan 0.000 0.525 277 A N 0.078 122.933 122.820 0.058 0.000 2.386 277 A HA 0.565 4.888 4.320 0.005 0.000 0.248 277 A C 0.745 178.344 177.584 0.024 0.000 1.082 277 A CA 0.396 52.455 52.037 0.037 0.000 0.789 277 A CB 0.230 19.244 19.000 0.023 0.000 1.025 277 A HN 0.789 nan 8.150 nan 0.000 0.490 278 N N 1.805 120.519 118.700 0.023 0.000 2.359 278 N HA -0.004 4.739 4.740 0.005 0.000 0.261 278 N C -1.375 174.131 175.510 -0.007 0.000 1.267 278 N CA -1.272 51.803 53.050 0.042 0.000 0.864 278 N CB 0.823 39.386 38.487 0.128 0.000 1.063 278 N HN 0.317 nan 8.380 nan 0.000 0.474 279 P HA -0.132 nan 4.420 nan 0.000 0.219 279 P C 1.463 178.757 177.300 -0.010 0.000 1.146 279 P CA 1.065 64.170 63.100 0.008 0.000 0.808 279 P CB 0.344 32.060 31.700 0.026 0.000 0.779 280 L N -0.821 120.407 121.223 0.008 0.000 2.156 280 L HA -0.047 4.296 4.340 0.005 0.000 0.208 280 L C 2.754 179.474 176.870 -0.251 0.000 1.095 280 L CA 1.186 56.055 54.840 0.047 0.000 0.770 280 L CB -1.030 41.146 42.059 0.196 0.000 0.914 280 L HN -0.062 nan 8.230 nan 0.000 0.439 281 A N -0.105 122.391 122.820 -0.541 0.000 1.873 281 A HA -0.129 4.194 4.320 0.005 0.000 0.215 281 A C 2.328 179.601 177.584 -0.520 0.000 1.186 281 A CA 1.603 53.060 52.037 -0.967 0.000 0.616 281 A CB -0.754 17.782 19.000 -0.773 0.000 0.823 281 A HN 0.159 nan 8.150 nan 0.000 0.442 282 V N 0.602 120.356 119.914 -0.266 0.000 2.343 282 V HA -0.271 3.852 4.120 0.005 0.000 0.247 282 V C 2.344 178.390 176.094 -0.080 0.000 1.051 282 V CA 2.527 64.765 62.300 -0.103 0.000 1.036 282 V CB -0.858 30.991 31.823 0.044 0.000 0.654 282 V HN 0.732 nan 8.190 nan 0.000 0.451 283 D N -0.271 120.079 120.400 -0.084 0.000 2.117 283 D HA -0.183 4.460 4.640 0.005 0.000 0.197 283 D C 1.948 178.171 176.300 -0.127 0.000 0.987 283 D CA 1.204 55.185 54.000 -0.032 0.000 0.829 283 D CB -0.097 40.761 40.800 0.096 0.000 0.961 283 D HN 0.301 nan 8.370 nan 0.000 0.460 284 L N -0.179 120.825 121.223 -0.365 0.000 2.056 284 L HA -0.048 4.295 4.340 0.005 0.000 0.207 284 L C 1.954 178.660 176.870 -0.273 0.000 1.078 284 L CA 1.187 55.707 54.840 -0.534 0.000 0.749 284 L CB -0.579 40.985 42.059 -0.824 0.000 0.901 284 L HN 0.112 nan 8.230 nan 0.000 0.433 285 L N -0.097 120.978 121.223 -0.247 0.000 2.042 285 L HA -0.209 4.134 4.340 0.005 0.000 0.210 285 L C 2.652 179.544 176.870 0.037 0.000 1.076 285 L CA 1.616 56.385 54.840 -0.118 0.000 0.749 285 L CB -1.404 40.544 42.059 -0.186 0.000 0.893 285 L HN 0.403 nan 8.230 nan 0.000 0.432 286 E N -0.207 119.944 120.200 -0.082 0.000 2.118 286 E HA -0.231 4.122 4.350 0.005 0.000 0.195 286 E C 2.064 178.560 176.600 -0.174 0.000 0.992 286 E CA 1.087 57.273 56.400 -0.357 0.000 0.804 286 E CB -0.025 29.468 29.700 -0.344 0.000 0.741 286 E HN 0.541 nan 8.360 nan 0.000 0.458 287 K N -0.362 119.984 120.400 -0.089 0.000 2.296 287 K HA 0.083 4.406 4.320 0.005 0.000 0.200 287 K C 2.122 178.736 176.600 0.023 0.000 1.048 287 K CA 0.589 56.863 56.287 -0.022 0.000 0.966 287 K CB 0.095 32.597 32.500 0.003 0.000 0.754 287 K HN 0.103 nan 8.250 nan 0.000 0.466 288 M N 0.203 119.808 119.600 0.009 0.000 2.447 288 M HA 0.038 4.521 4.480 0.005 0.000 0.266 288 M C 1.049 177.388 176.300 0.066 0.000 1.120 288 M CA 0.958 56.281 55.300 0.039 0.000 1.166 288 M CB 0.233 32.820 32.600 -0.021 0.000 1.349 288 M HN -0.003 nan 8.290 nan 0.000 0.463 289 L N 1.384 122.630 121.223 0.039 0.000 2.968 289 L HA 0.203 4.546 4.340 0.005 0.000 0.235 289 L C -0.397 176.663 176.870 0.317 0.000 1.323 289 L CA -0.638 54.212 54.840 0.018 0.000 1.159 289 L CB -0.451 41.602 42.059 -0.009 0.000 1.523 289 L HN -0.054 nan 8.230 nan 0.000 0.468 290 V N 0.718 120.809 119.914 0.296 0.000 2.530 290 V HA 0.002 4.125 4.120 0.005 0.000 0.282 290 V C 1.438 177.744 176.094 0.354 0.000 1.048 290 V CA -0.162 62.290 62.300 0.254 0.000 0.997 290 V CB 2.282 34.194 31.823 0.148 0.000 0.987 290 V HN 0.444 nan 8.190 nan 0.000 0.477 291 L N 1.990 123.378 121.223 0.275 0.000 2.017 291 L HA -0.056 4.287 4.340 0.005 0.000 0.208 291 L C 1.323 178.284 176.870 0.152 0.000 1.073 291 L CA 1.516 56.459 54.840 0.172 0.000 0.745 291 L CB 0.040 42.176 42.059 0.128 0.000 0.894 291 L HN 0.817 nan 8.230 nan 0.000 0.432 292 D N -0.337 120.164 120.400 0.169 0.000 2.342 292 D HA -0.063 4.580 4.640 0.005 0.000 0.260 292 D C 1.308 177.707 176.300 0.164 0.000 1.278 292 D CA 0.506 54.608 54.000 0.170 0.000 0.910 292 D CB 1.385 42.261 40.800 0.127 0.000 1.079 292 D HN 0.196 nan 8.370 nan 0.000 0.496 293 S N 3.458 119.264 115.700 0.175 0.000 2.407 293 S HA -0.228 4.245 4.470 0.005 0.000 0.235 293 S C 1.200 175.887 174.600 0.145 0.000 1.036 293 S CA 1.387 59.687 58.200 0.165 0.000 1.013 293 S CB 0.003 63.306 63.200 0.172 0.000 0.820 293 S HN 0.484 nan 8.310 nan 0.000 0.476 294 D N 0.819 121.298 120.400 0.131 0.000 2.219 294 D HA 0.024 4.667 4.640 0.005 0.000 0.205 294 D C 1.701 178.056 176.300 0.092 0.000 0.970 294 D CA 0.921 54.984 54.000 0.104 0.000 0.851 294 D CB -0.120 40.734 40.800 0.089 0.000 0.943 294 D HN 0.570 nan 8.370 nan 0.000 0.488 295 K N 0.012 120.472 120.400 0.099 0.000 2.358 295 K HA 0.123 4.446 4.320 0.005 0.000 0.197 295 K C 0.808 177.466 176.600 0.097 0.000 1.025 295 K CA -0.317 56.021 56.287 0.086 0.000 1.104 295 K CB 0.986 33.531 32.500 0.075 0.000 0.855 295 K HN -0.096 nan 8.250 nan 0.000 0.531 296 R N 1.948 122.521 120.500 0.122 0.000 2.491 296 R HA 0.158 4.501 4.340 0.005 0.000 0.283 296 R C -0.089 176.282 176.300 0.119 0.000 1.072 296 R CA -0.133 56.050 56.100 0.137 0.000 1.048 296 R CB 0.401 30.812 30.300 0.184 0.000 0.983 296 R HN 0.084 nan 8.270 nan 0.000 0.450 297 I N 3.433 124.069 120.570 0.109 0.000 2.752 297 I HA -0.075 4.098 4.170 0.005 0.000 0.287 297 I C 0.684 176.872 176.117 0.119 0.000 1.188 297 I CA 0.563 61.926 61.300 0.105 0.000 1.427 297 I CB 0.845 38.903 38.000 0.096 0.000 1.365 297 I HN 0.794 nan 8.210 nan 0.000 0.585 298 T N 3.632 118.256 114.554 0.117 0.000 2.824 298 T HA 0.460 4.813 4.350 0.005 0.000 0.277 298 T C 1.034 175.812 174.700 0.131 0.000 0.975 298 T CA -0.155 62.025 62.100 0.133 0.000 0.966 298 T CB 1.540 70.479 68.868 0.118 0.000 1.054 298 T HN 0.692 nan 8.240 nan 0.000 0.533 299 A N 0.666 123.576 122.820 0.150 0.000 1.898 299 A HA 0.234 4.557 4.320 0.005 0.000 0.216 299 A C 2.648 180.257 177.584 0.040 0.000 1.181 299 A CA 1.747 53.823 52.037 0.064 0.000 0.620 299 A CB -1.578 17.421 19.000 -0.002 0.000 0.819 299 A HN 1.235 nan 8.150 nan 0.000 0.442 300 A N -0.700 122.162 122.820 0.070 0.000 1.902 300 A HA -0.209 4.114 4.320 0.005 0.000 0.217 300 A C 2.131 179.762 177.584 0.078 0.000 1.181 300 A CA 1.700 53.781 52.037 0.072 0.000 0.623 300 A CB -0.551 18.501 19.000 0.087 0.000 0.818 300 A HN 0.654 nan 8.150 nan 0.000 0.443 301 Q N -0.760 119.095 119.800 0.091 0.000 2.079 301 Q HA -0.034 4.309 4.340 0.005 0.000 0.200 301 Q C 2.407 178.484 176.000 0.129 0.000 0.974 301 Q CA 1.245 57.109 55.803 0.102 0.000 0.840 301 Q CB -0.361 28.440 28.738 0.105 0.000 0.898 301 Q HN 0.675 nan 8.270 nan 0.000 0.430 302 A N 0.813 123.714 122.820 0.135 0.000 1.972 302 A HA -0.146 4.177 4.320 0.005 0.000 0.219 302 A C 2.035 179.778 177.584 0.266 0.000 1.169 302 A CA 1.002 53.162 52.037 0.204 0.000 0.635 302 A CB -0.605 18.493 19.000 0.163 0.000 0.810 302 A HN 0.287 nan 8.150 nan 0.000 0.446 303 L N -0.937 120.333 121.223 0.078 0.000 2.131 303 L HA -0.170 4.173 4.340 0.005 0.000 0.210 303 L C 2.784 179.513 176.870 -0.234 0.000 1.092 303 L CA 1.019 55.846 54.840 -0.022 0.000 0.759 303 L CB -0.327 41.712 42.059 -0.035 0.000 0.903 303 L HN 0.420 nan 8.230 nan 0.000 0.435 304 A N -2.228 120.462 122.820 -0.216 0.000 2.238 304 A HA -0.078 4.245 4.320 0.005 0.000 0.208 304 A C 0.982 178.582 177.584 0.027 0.000 1.177 304 A CA -0.003 51.879 52.037 -0.259 0.000 0.804 304 A CB -0.679 18.308 19.000 -0.020 0.000 0.823 304 A HN 0.322 nan 8.150 nan 0.000 0.482 305 H N 0.035 119.163 119.070 0.097 0.000 2.732 305 H HA 0.316 4.875 4.556 0.005 0.000 0.351 305 H C 1.438 176.836 175.328 0.116 0.000 1.090 305 H CA 0.422 56.542 56.048 0.120 0.000 1.431 305 H CB 1.211 31.062 29.762 0.148 0.000 1.447 305 H HN 0.161 nan 8.280 nan 0.000 0.582 306 A N 5.160 127.873 122.820 -0.179 0.000 2.032 306 A HA -0.270 4.053 4.320 0.005 0.000 0.221 306 A C 1.958 179.612 177.584 0.117 0.000 1.165 306 A CA 1.418 53.438 52.037 -0.029 0.000 0.645 306 A CB -0.919 18.006 19.000 -0.125 0.000 0.807 306 A HN 0.856 nan 8.150 nan 0.000 0.453 307 Y N -0.466 119.892 120.300 0.097 0.000 2.256 307 Y HA -0.174 4.378 4.550 0.005 0.000 0.288 307 Y C 0.923 176.652 175.900 -0.285 0.000 1.155 307 Y CA 1.328 59.318 58.100 -0.184 0.000 1.203 307 Y CB -0.328 37.844 38.460 -0.480 0.000 0.980 307 Y HN 0.307 nan 8.280 nan 0.000 0.530 308 F N -0.740 119.327 119.950 0.195 0.000 2.660 308 F HA 0.388 4.918 4.527 0.005 0.000 0.297 308 F C 1.944 177.804 175.800 0.101 0.000 1.132 308 F CA 0.054 58.132 58.000 0.130 0.000 1.372 308 F CB -0.976 38.181 39.000 0.261 0.000 1.003 308 F HN 0.070 nan 8.300 nan 0.000 0.524 309 A N -0.008 122.904 122.820 0.154 0.000 1.948 309 A HA -0.222 4.101 4.320 0.005 0.000 0.220 309 A C 2.110 179.699 177.584 0.007 0.000 1.177 309 A CA 1.567 53.663 52.037 0.098 0.000 0.636 309 A CB -0.330 18.694 19.000 0.040 0.000 0.815 309 A HN 0.286 nan 8.150 nan 0.000 0.449 310 Q N -2.155 117.581 119.800 -0.106 0.000 2.482 310 Q HA 0.038 4.381 4.340 0.005 0.000 0.209 310 Q C 0.384 175.983 176.000 -0.667 0.000 0.961 310 Q CA 0.838 56.432 55.803 -0.350 0.000 0.945 310 Q CB -0.251 28.228 28.738 -0.432 0.000 1.012 310 Q HN 0.912 nan 8.270 nan 0.000 0.515 311 Y N -2.275 117.927 120.300 -0.162 0.000 2.550 311 Y HA 0.120 4.673 4.550 0.005 0.000 0.275 311 Y C 0.667 176.298 175.900 -0.447 0.000 1.148 311 Y CA -0.793 57.039 58.100 -0.447 0.000 1.200 311 Y CB -0.018 37.910 38.460 -0.887 0.000 1.299 311 Y HN 0.108 nan 8.280 nan 0.000 0.509 312 H N 2.074 121.073 119.070 -0.118 0.000 3.034 312 H HA 0.259 4.818 4.556 0.005 0.000 0.324 312 H C -0.909 174.474 175.328 0.091 0.000 1.015 312 H CA 0.394 56.507 56.048 0.108 0.000 1.429 312 H CB 0.364 30.256 29.762 0.216 0.000 1.429 312 H HN 0.093 nan 8.280 nan 0.000 0.585 313 D N 6.546 126.835 120.400 -0.185 0.000 2.365 313 D HA 0.136 4.779 4.640 0.005 0.000 0.235 313 D C -2.256 173.929 176.300 -0.191 0.000 1.368 313 D CA -1.758 52.115 54.000 -0.212 0.000 1.001 313 D CB 1.458 42.239 40.800 -0.032 0.000 1.364 313 D HN 0.351 nan 8.370 nan 0.000 0.577 314 P HA -0.030 nan 4.420 nan 0.000 0.228 314 P C 0.345 177.651 177.300 0.011 0.000 1.151 314 P CA 0.595 63.654 63.100 -0.068 0.000 0.770 314 P CB 0.618 32.293 31.700 -0.041 0.000 0.786 315 D N -0.668 119.727 120.400 -0.008 0.000 2.350 315 D HA -0.014 4.629 4.640 0.005 0.000 0.213 315 D C 0.417 176.735 176.300 0.030 0.000 1.031 315 D CA 0.754 54.763 54.000 0.015 0.000 0.861 315 D CB -0.029 40.772 40.800 0.002 0.000 0.926 315 D HN 0.136 nan 8.370 nan 0.000 0.520 316 D N 0.306 120.734 120.400 0.046 0.000 2.895 316 D HA 0.096 4.739 4.640 0.005 0.000 0.350 316 D C -0.756 175.603 176.300 0.099 0.000 1.389 316 D CA -0.091 53.944 54.000 0.059 0.000 0.812 316 D CB 0.123 40.955 40.800 0.055 0.000 1.164 316 D HN -0.114 nan 8.370 nan 0.000 0.455 317 E N 1.423 121.692 120.200 0.115 0.000 3.374 317 E HA 0.225 4.578 4.350 0.005 0.000 0.223 317 E C -2.345 174.353 176.600 0.164 0.000 1.210 317 E CA -1.523 54.966 56.400 0.150 0.000 0.987 317 E CB 1.307 31.110 29.700 0.170 0.000 1.322 317 E HN 0.225 nan 8.360 nan 0.000 0.404 318 P HA 0.012 nan 4.420 nan 0.000 0.272 318 P C 0.077 177.576 177.300 0.331 0.000 1.230 318 P CA -0.282 62.951 63.100 0.222 0.000 0.788 318 P CB 0.916 32.727 31.700 0.187 0.000 0.949 319 V N -1.578 118.480 119.914 0.240 0.000 3.109 319 V HA 0.844 4.967 4.120 0.005 0.000 0.317 319 V C 0.093 176.239 176.094 0.087 0.000 1.074 319 V CA -1.151 61.229 62.300 0.134 0.000 1.033 319 V CB 0.767 32.622 31.823 0.053 0.000 1.111 319 V HN 0.743 nan 8.190 nan 0.000 0.458 320 A N 1.474 124.134 122.820 -0.267 0.000 2.264 320 A HA 0.597 4.920 4.320 0.005 0.000 0.304 320 A C 0.025 177.558 177.584 -0.086 0.000 1.100 320 A CA -0.586 51.220 52.037 -0.385 0.000 0.839 320 A CB 0.155 18.637 19.000 -0.862 0.000 1.121 320 A HN 1.054 nan 8.150 nan 0.000 0.496 321 D N 1.239 121.644 120.400 0.008 0.000 2.357 321 D HA 0.283 4.926 4.640 0.005 0.000 0.242 321 D C -2.401 173.938 176.300 0.064 0.000 1.153 321 D CA -1.007 53.031 54.000 0.064 0.000 0.918 321 D CB -0.232 40.637 40.800 0.114 0.000 1.181 321 D HN 0.289 nan 8.370 nan 0.000 0.435 322 P HA -0.002 nan 4.420 nan 0.000 0.267 322 P C -1.072 176.316 177.300 0.146 0.000 1.205 322 P CA -0.036 63.115 63.100 0.086 0.000 0.765 322 P CB 0.082 31.818 31.700 0.061 0.000 0.828 323 Y N 2.713 123.005 120.300 -0.013 0.000 2.334 323 Y HA 0.288 4.841 4.550 0.005 0.000 0.336 323 Y C -0.298 175.584 175.900 -0.030 0.000 0.960 323 Y CA -1.453 56.624 58.100 -0.039 0.000 1.164 323 Y CB 0.763 39.207 38.460 -0.026 0.000 1.155 323 Y HN 0.253 nan 8.280 nan 0.000 0.478 324 D N 5.495 125.719 120.400 -0.293 0.000 2.352 324 D HA 0.076 4.719 4.640 0.005 0.000 0.245 324 D C -0.212 175.785 176.300 -0.506 0.000 1.224 324 D CA 0.052 53.881 54.000 -0.285 0.000 0.879 324 D CB 0.633 41.373 40.800 -0.100 0.000 1.057 324 D HN 0.792 nan 8.370 nan 0.000 0.491 325 Q N 1.671 121.176 119.800 -0.492 0.000 2.155 325 Q HA 0.144 4.488 4.340 0.005 0.000 0.273 325 Q C 0.719 176.484 176.000 -0.390 0.000 0.857 325 Q CA -0.447 55.024 55.803 -0.553 0.000 1.116 325 Q CB 0.202 28.511 28.738 -0.716 0.000 1.209 325 Q HN 0.311 nan 8.270 nan 0.000 0.460 326 S N 0.842 116.459 115.700 -0.139 0.000 2.400 326 S HA -0.244 4.229 4.470 0.005 0.000 0.232 326 S C 1.695 176.301 174.600 0.010 0.000 1.025 326 S CA 1.162 59.329 58.200 -0.055 0.000 0.993 326 S CB -0.981 62.224 63.200 0.009 0.000 0.808 326 S HN 0.666 nan 8.310 nan 0.000 0.478 327 F N 2.600 122.614 119.950 0.106 0.000 2.192 327 F HA -0.024 4.506 4.527 0.005 0.000 0.301 327 F C 2.065 178.047 175.800 0.303 0.000 1.079 327 F CA 1.342 59.506 58.000 0.273 0.000 1.303 327 F CB -0.758 38.541 39.000 0.498 0.000 1.024 327 F HN 0.045 nan 8.300 nan 0.000 0.494 328 E N 1.067 120.872 120.200 -0.658 0.000 2.209 328 E HA -0.170 4.183 4.350 0.005 0.000 0.196 328 E C 2.320 178.865 176.600 -0.091 0.000 0.993 328 E CA 1.515 57.660 56.400 -0.425 0.000 0.819 328 E CB -0.513 28.873 29.700 -0.523 0.000 0.745 328 E HN 0.681 nan 8.360 nan 0.000 0.477 329 S N -0.095 115.577 115.700 -0.045 0.000 2.558 329 S HA 0.111 4.584 4.470 0.005 0.000 0.217 329 S C 0.964 175.610 174.600 0.076 0.000 0.975 329 S CA -0.244 57.962 58.200 0.009 0.000 0.912 329 S CB 0.188 63.378 63.200 -0.016 0.000 0.776 329 S HN -0.040 nan 8.310 nan 0.000 0.526 330 R N 2.048 122.646 120.500 0.163 0.000 2.441 330 R HA 0.367 4.710 4.340 0.005 0.000 0.284 330 R C -1.003 175.457 176.300 0.267 0.000 1.070 330 R CA -0.024 56.182 56.100 0.177 0.000 1.047 330 R CB 0.429 30.807 30.300 0.129 0.000 1.016 330 R HN 0.253 nan 8.270 nan 0.000 0.477 331 D N 4.441 124.927 120.400 0.144 0.000 2.458 331 D HA 0.198 4.841 4.640 0.005 0.000 0.258 331 D C -0.343 175.987 176.300 0.050 0.000 1.134 331 D CA -0.091 54.003 54.000 0.157 0.000 0.915 331 D CB 0.843 41.699 40.800 0.094 0.000 1.028 331 D HN 0.209 nan 8.370 nan 0.000 0.508 332 L N 0.734 121.964 121.223 0.012 0.000 2.304 332 L HA 0.460 4.803 4.340 0.005 0.000 0.268 332 L C 0.068 176.864 176.870 -0.123 0.000 1.010 332 L CA -1.179 53.482 54.840 -0.299 0.000 0.813 332 L CB 1.056 42.516 42.059 -1.000 0.000 1.315 332 L HN -0.048 nan 8.230 nan 0.000 0.445 333 L N 0.755 121.885 121.223 -0.156 0.000 2.466 333 L HA 0.213 4.556 4.340 0.005 0.000 0.257 333 L C 1.321 178.224 176.870 0.056 0.000 1.189 333 L CA 0.304 55.132 54.840 -0.021 0.000 0.813 333 L CB 0.417 42.445 42.059 -0.051 0.000 1.118 333 L HN 0.540 nan 8.230 nan 0.000 0.471 334 I N 0.923 121.583 120.570 0.149 0.000 2.151 334 I HA -0.341 3.832 4.170 0.005 0.000 0.243 334 I C 1.858 178.038 176.117 0.107 0.000 1.080 334 I CA 1.667 63.096 61.300 0.215 0.000 1.339 334 I CB -0.175 37.917 38.000 0.154 0.000 1.039 334 I HN 0.810 nan 8.210 nan 0.000 0.409 335 D N 0.749 121.151 120.400 0.004 0.000 2.182 335 D HA -0.240 4.403 4.640 0.005 0.000 0.201 335 D C 1.721 177.962 176.300 -0.098 0.000 0.986 335 D CA 1.479 55.441 54.000 -0.063 0.000 0.847 335 D CB -0.559 40.202 40.800 -0.065 0.000 0.942 335 D HN 0.473 nan 8.370 nan 0.000 0.467 336 E N -0.396 119.718 120.200 -0.142 0.000 2.072 336 E HA -0.067 4.287 4.350 0.005 0.000 0.190 336 E C 2.065 178.512 176.600 -0.255 0.000 0.982 336 E CA 0.702 56.951 56.400 -0.252 0.000 0.803 336 E CB -0.366 29.099 29.700 -0.392 0.000 0.755 336 E HN 0.414 nan 8.360 nan 0.000 0.453 337 W N 1.865 123.110 121.300 -0.093 0.000 2.358 337 W HA -0.141 4.522 4.660 0.006 0.000 0.303 337 W C 2.498 178.990 176.519 -0.045 0.000 1.208 337 W CA 0.669 57.962 57.345 -0.087 0.000 1.274 337 W CB 0.053 29.542 29.460 0.048 0.000 1.138 337 W HN 0.001 nan 8.180 nan 0.000 0.515 338 K N 0.375 120.808 120.400 0.055 0.000 2.026 338 K HA -0.172 4.151 4.320 0.005 0.000 0.208 338 K C 1.976 178.549 176.600 -0.046 0.000 1.048 338 K CA 1.927 57.986 56.287 -0.379 0.000 0.929 338 K CB -0.355 31.734 32.500 -0.684 0.000 0.713 338 K HN 0.008 nan 8.250 nan 0.000 0.439 339 S N 1.559 117.236 115.700 -0.038 0.000 2.368 339 S HA -0.106 4.367 4.470 0.005 0.000 0.225 339 S C 1.967 176.612 174.600 0.076 0.000 1.030 339 S CA 1.111 59.317 58.200 0.011 0.000 0.999 339 S CB -0.259 62.913 63.200 -0.047 0.000 0.844 339 S HN 0.249 nan 8.310 nan 0.000 0.459 340 L N 1.185 122.424 121.223 0.026 0.000 2.046 340 L HA -0.118 4.225 4.340 0.005 0.000 0.208 340 L C 2.711 179.764 176.870 0.304 0.000 1.077 340 L CA 1.236 56.104 54.840 0.045 0.000 0.747 340 L CB -1.168 40.689 42.059 -0.338 0.000 0.896 340 L HN 0.311 nan 8.230 nan 0.000 0.432 341 T N -1.524 113.280 114.554 0.417 0.000 2.746 341 T HA -0.242 4.111 4.350 0.005 0.000 0.267 341 T C 1.715 176.623 174.700 0.346 0.000 1.039 341 T CA 1.284 63.707 62.100 0.538 0.000 1.142 341 T CB -0.374 68.922 68.868 0.714 0.000 0.866 341 T HN 0.255 nan 8.240 nan 0.000 0.444 342 Y N 2.374 122.715 120.300 0.068 0.000 2.181 342 Y HA -0.162 4.391 4.550 0.005 0.000 0.288 342 Y C 2.026 177.835 175.900 -0.151 0.000 1.146 342 Y CA 1.253 59.139 58.100 -0.356 0.000 1.164 342 Y CB -0.407 37.752 38.460 -0.501 0.000 0.982 342 Y HN 0.158 nan 8.280 nan 0.000 0.515 343 D N -0.052 120.365 120.400 0.029 0.000 2.123 343 D HA -0.172 4.471 4.640 0.005 0.000 0.196 343 D C 1.962 178.261 176.300 -0.002 0.000 0.992 343 D CA 1.483 55.483 54.000 -0.000 0.000 0.833 343 D CB -0.182 40.663 40.800 0.075 0.000 0.954 343 D HN 0.453 nan 8.370 nan 0.000 0.455 344 E N 0.433 120.678 120.200 0.076 0.000 2.150 344 E HA -0.071 4.282 4.350 0.005 0.000 0.193 344 E C 2.445 179.071 176.600 0.043 0.000 0.985 344 E CA 0.225 56.676 56.400 0.085 0.000 0.814 344 E CB -0.105 29.664 29.700 0.116 0.000 0.752 344 E HN 0.187 nan 8.360 nan 0.000 0.466 345 V N 1.814 121.703 119.914 -0.042 0.000 2.270 345 V HA -0.218 3.905 4.120 0.005 0.000 0.245 345 V C 2.386 178.422 176.094 -0.097 0.000 1.043 345 V CA 1.125 63.376 62.300 -0.082 0.000 1.014 345 V CB -0.370 31.350 31.823 -0.171 0.000 0.645 345 V HN 0.183 nan 8.190 nan 0.000 0.447 346 I N 1.487 121.890 120.570 -0.278 0.000 2.208 346 I HA -0.196 3.977 4.170 0.005 0.000 0.245 346 I C 2.600 178.681 176.117 -0.059 0.000 1.097 346 I CA 2.375 63.539 61.300 -0.225 0.000 1.363 346 I CB -1.401 36.388 38.000 -0.351 0.000 1.051 346 I HN 0.558 nan 8.210 nan 0.000 0.413 347 S N -0.080 115.609 115.700 -0.019 0.000 2.527 347 S HA -0.063 4.410 4.470 0.005 0.000 0.222 347 S C 0.862 175.492 174.600 0.049 0.000 0.985 347 S CA -0.397 57.812 58.200 0.014 0.000 0.921 347 S CB -0.895 62.317 63.200 0.021 0.000 0.772 347 S HN 0.225 nan 8.310 nan 0.000 0.529 348 F N 3.020 122.946 119.950 -0.040 0.000 2.608 348 F HA 0.388 4.918 4.527 0.005 0.000 0.380 348 F C -0.407 175.386 175.800 -0.013 0.000 1.083 348 F CA -0.311 57.675 58.000 -0.024 0.000 1.266 348 F CB 0.606 39.601 39.000 -0.009 0.000 1.076 348 F HN -0.078 nan 8.300 nan 0.000 0.574 349 V N 8.293 127.675 119.914 -0.887 0.000 2.378 349 V HA 0.312 4.435 4.120 0.005 0.000 0.288 349 V C -2.038 173.386 176.094 -1.116 0.000 1.016 349 V CA -1.831 60.044 62.300 -0.708 0.000 0.840 349 V CB 1.258 32.873 31.823 -0.347 0.000 0.994 349 V HN 0.678 nan 8.190 nan 0.000 0.431 350 P HA 0.192 nan 4.420 nan 0.000 0.267 350 P C -2.376 174.791 177.300 -0.222 0.000 1.200 350 P CA -0.737 62.131 63.100 -0.387 0.000 0.772 350 P CB -0.203 31.485 31.700 -0.019 0.000 0.855 351 P HA 0.205 nan 4.420 nan 0.000 0.272 351 P C -2.313 174.973 177.300 -0.023 0.000 1.230 351 P CA -0.971 62.104 63.100 -0.042 0.000 0.788 351 P CB -0.827 30.884 31.700 0.018 0.000 0.949 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 352 P CB 0.000 31.694 31.700 -0.010 0.000 0.726