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 2e4z_1_A DATA FIRST_RESID 40 DATA SEQUENCE PHSIRIEGDV TLGGLFPVHA KGPSGVPcGD IKRENGIHRL EAMLYALDQI DATA SEQUENCE NSDPNLLPNV TLGARILDTc SRDTYALEQS LTFVQALIQX XXXXXXXXXX DATA SEQUENCE XXXXXXKPEK VVGVIGASGS SVSIMVANIL RLFQIPQISY ASTAPELSDD DATA SEQUENCE RRYDFFSRVV PPDSFQAQAM VDIVKALGWN YVSTLASEGS YGEKGVESFT DATA SEQUENCE QISKEAGGLC IAQSVRIPXX XXXXTIDFDR IIKQLLDTPN SRAVVIFAND DATA SEQUENCE EDIKQILAAA KRADQVGHFL WVGSDSWGSK INPLHQHEDI AEGAITIQPK DATA SEQUENCE RATVEGFDAY FTSRTLENNR RNVWFAEYWE ENFNcKXXXX XXXXXXXXXK DATA SEQUENCE cTGQERIGKD SNYEQEGKVQ FVIDAVYAMA HALHHMNKDL cXXYRGVcPE DATA SEQUENCE MEQAGGKKLL KYIRHVNFNG SAGTPVMFNK NGDAPGRYDI FQYQTTNTTN DATA SEQUENCE PGYRLIGQWT DELQLNIEDM QW 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.292 177.300 -0.014 0.000 1.155 40 P CA 0.000 63.033 63.100 -0.112 0.000 0.800 40 P CB 0.000 31.650 31.700 -0.084 0.000 0.726 41 H N 0.030 119.098 119.070 -0.003 0.000 2.592 41 H HA 0.447 5.000 4.556 -0.005 0.000 0.279 41 H C 0.560 175.948 175.328 0.099 0.000 1.089 41 H CA 0.550 56.644 56.048 0.076 0.000 1.150 41 H CB 0.840 30.657 29.762 0.092 0.000 1.575 41 H HN 0.602 nan 8.280 nan 0.000 0.547 42 S N -0.896 114.830 115.700 0.042 0.000 2.611 42 S HA 0.441 4.907 4.470 -0.007 0.000 0.268 42 S C -0.916 173.562 174.600 -0.204 0.000 1.156 42 S CA -0.975 57.213 58.200 -0.020 0.000 0.817 42 S CB 1.372 64.650 63.200 0.131 0.000 1.122 42 S HN 0.034 nan 8.310 nan 0.000 0.466 43 I N 1.482 121.973 120.570 -0.133 0.000 2.331 43 I HA 0.502 4.668 4.170 -0.007 0.000 0.292 43 I C 0.460 176.608 176.117 0.052 0.000 0.998 43 I CA -0.374 60.890 61.300 -0.060 0.000 1.267 43 I CB 1.149 39.160 38.000 0.017 0.000 1.386 43 I HN 0.537 nan 8.210 nan 0.000 0.476 44 R N 7.884 128.400 120.500 0.027 0.000 2.407 44 R HA 0.512 4.848 4.340 -0.007 0.000 0.298 44 R C -1.239 175.085 176.300 0.040 0.000 1.166 44 R CA -0.547 55.583 56.100 0.050 0.000 1.006 44 R CB 0.850 31.171 30.300 0.035 0.000 1.145 44 R HN 0.617 nan 8.270 nan 0.000 0.538 45 I N 3.201 123.805 120.570 0.056 0.000 2.365 45 I HA 0.213 4.379 4.170 -0.007 0.000 0.291 45 I C 0.527 176.668 176.117 0.041 0.000 1.004 45 I CA -0.481 60.845 61.300 0.043 0.000 1.311 45 I CB 1.565 39.594 38.000 0.049 0.000 1.401 45 I HN 0.349 nan 8.210 nan 0.000 0.491 46 E N 4.059 124.275 120.200 0.027 0.000 2.343 46 E HA 0.605 4.951 4.350 -0.007 0.000 0.269 46 E C 0.007 176.619 176.600 0.020 0.000 1.047 46 E CA -0.371 56.043 56.400 0.024 0.000 0.874 46 E CB 1.759 31.468 29.700 0.016 0.000 1.033 46 E HN 0.851 nan 8.360 nan 0.000 0.409 47 G N 1.520 110.332 108.800 0.020 0.000 2.632 47 G HA2 0.063 4.018 3.960 -0.007 0.000 0.292 47 G HA3 0.063 4.018 3.960 -0.007 0.000 0.292 47 G C -0.342 174.567 174.900 0.014 0.000 1.465 47 G CA -0.639 44.470 45.100 0.015 0.000 0.824 47 G HN 0.367 nan 8.290 nan 0.000 0.509 48 D N -1.029 119.376 120.400 0.010 0.000 2.172 48 D HA -0.079 4.557 4.640 -0.007 0.000 0.196 48 D C 1.127 177.435 176.300 0.013 0.000 0.999 48 D CA 1.631 55.638 54.000 0.011 0.000 0.856 48 D CB 0.199 41.003 40.800 0.008 0.000 0.934 48 D HN 0.231 nan 8.370 nan 0.000 0.453 49 V N -0.665 119.257 119.914 0.012 0.000 2.789 49 V HA 0.373 4.489 4.120 -0.007 0.000 0.311 49 V C -0.360 175.745 176.094 0.019 0.000 1.073 49 V CA -0.614 61.694 62.300 0.013 0.000 0.921 49 V CB 2.532 34.358 31.823 0.006 0.000 1.009 49 V HN -0.113 nan 8.190 nan 0.000 0.426 50 T N 5.215 119.783 114.554 0.024 0.000 2.841 50 T HA 0.648 4.994 4.350 -0.007 0.000 0.283 50 T C -0.799 173.913 174.700 0.019 0.000 1.000 50 T CA -0.359 61.762 62.100 0.035 0.000 0.977 50 T CB 1.530 70.430 68.868 0.053 0.000 0.979 50 T HN 0.305 nan 8.240 nan 0.000 0.446 51 L N 2.690 123.928 121.223 0.024 0.000 2.295 51 L HA 0.637 4.973 4.340 -0.007 0.000 0.285 51 L C 0.877 177.723 176.870 -0.040 0.000 1.035 51 L CA -0.044 54.790 54.840 -0.010 0.000 0.806 51 L CB 1.093 43.169 42.059 0.028 0.000 1.214 51 L HN 0.839 nan 8.230 nan 0.000 0.426 52 G N 2.034 110.692 108.800 -0.237 0.000 2.432 52 G HA2 0.519 4.475 3.960 -0.007 0.000 0.257 52 G HA3 0.519 4.475 3.960 -0.007 0.000 0.257 52 G C -0.292 174.461 174.900 -0.245 0.000 1.238 52 G CA -0.089 44.696 45.100 -0.526 0.000 0.838 52 G HN 0.799 nan 8.290 nan 0.000 0.547 53 G N 0.121 108.963 108.800 0.070 0.000 2.617 53 G HA2 0.576 4.532 3.960 -0.007 0.000 0.306 53 G HA3 0.576 4.532 3.960 -0.007 0.000 0.306 53 G C -1.003 174.003 174.900 0.176 0.000 1.360 53 G CA -0.631 44.528 45.100 0.099 0.000 0.983 53 G HN 0.614 nan 8.290 nan 0.000 0.496 54 L N 1.996 123.112 121.223 -0.178 0.000 2.457 54 L HA 0.504 4.840 4.340 -0.007 0.000 0.266 54 L C -1.227 175.469 176.870 -0.291 0.000 0.979 54 L CA -0.448 54.363 54.840 -0.048 0.000 0.857 54 L CB 1.447 43.553 42.059 0.078 0.000 1.213 54 L HN 0.421 nan 8.230 nan 0.000 0.418 55 F N 3.298 123.355 119.950 0.179 0.000 2.546 55 F HA 0.491 5.014 4.527 -0.007 0.000 0.320 55 F C -1.878 173.929 175.800 0.011 0.000 1.076 55 F CA -1.975 56.099 58.000 0.123 0.000 0.928 55 F CB 2.143 41.171 39.000 0.047 0.000 1.189 55 F HN 0.251 nan 8.300 nan 0.000 0.465 56 P HA 0.074 nan 4.420 nan 0.000 0.220 56 P C 0.762 178.029 177.300 -0.055 0.000 1.806 56 P CA 0.275 63.411 63.100 0.059 0.000 0.976 56 P CB 0.177 31.921 31.700 0.073 0.000 1.952 57 V N 0.327 120.126 119.914 -0.193 0.000 2.324 57 V HA -0.185 3.931 4.120 -0.007 0.000 0.250 57 V C 1.369 177.164 176.094 -0.498 0.000 1.060 57 V CA 1.689 63.719 62.300 -0.450 0.000 1.042 57 V CB -1.046 30.211 31.823 -0.943 0.000 0.650 57 V HN 0.513 nan 8.190 nan 0.000 0.450 58 H N -1.315 117.637 119.070 -0.196 0.000 2.472 58 H HA 0.649 5.200 4.556 -0.007 0.000 0.338 58 H C 0.221 175.477 175.328 -0.120 0.000 1.133 58 H CA -0.202 55.759 56.048 -0.145 0.000 1.216 58 H CB 1.591 31.252 29.762 -0.168 0.000 1.497 58 H HN 0.362 nan 8.280 nan 0.000 0.500 59 A N 2.658 125.497 122.820 0.032 0.000 2.346 59 A HA 0.146 4.462 4.320 -0.007 0.000 0.252 59 A C 0.156 177.722 177.584 -0.029 0.000 1.089 59 A CA -0.664 51.367 52.037 -0.009 0.000 0.797 59 A CB 0.127 19.120 19.000 -0.011 0.000 1.047 59 A HN 0.698 nan 8.150 nan 0.000 0.494 60 K N 2.019 122.397 120.400 -0.037 0.000 2.307 60 K HA 0.263 4.579 4.320 -0.007 0.000 0.285 60 K C 0.626 177.199 176.600 -0.044 0.000 1.073 60 K CA 0.345 56.602 56.287 -0.049 0.000 0.996 60 K CB -0.454 32.027 32.500 -0.032 0.000 0.994 60 K HN 0.675 nan 8.250 nan 0.000 0.452 61 G N 4.365 113.128 108.800 -0.063 0.000 2.750 61 G HA2 0.101 4.057 3.960 -0.007 0.000 0.250 61 G HA3 0.101 4.057 3.960 -0.007 0.000 0.250 61 G C -1.729 173.151 174.900 -0.034 0.000 1.230 61 G CA -0.933 44.137 45.100 -0.050 0.000 0.883 61 G HN 0.455 nan 8.290 nan 0.000 0.573 62 P HA 0.122 nan 4.420 nan 0.000 0.272 62 P C -0.069 177.223 177.300 -0.013 0.000 1.254 62 P CA -0.419 62.671 63.100 -0.016 0.000 0.795 62 P CB 0.309 32.001 31.700 -0.013 0.000 1.022 63 S N -0.215 115.481 115.700 -0.008 0.000 2.555 63 S HA 0.333 4.799 4.470 -0.007 0.000 0.293 63 S C 1.390 175.989 174.600 -0.001 0.000 1.248 63 S CA 0.817 59.016 58.200 -0.003 0.000 1.096 63 S CB -0.813 62.386 63.200 -0.001 0.000 0.881 63 S HN 0.937 nan 8.310 nan 0.000 0.498 64 G N 2.536 111.337 108.800 0.002 0.000 2.611 64 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.208 64 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.208 64 G C 0.048 174.950 174.900 0.004 0.000 1.201 64 G CA -0.292 44.811 45.100 0.006 0.000 0.739 64 G HN 0.726 nan 8.290 nan 0.000 0.528 65 V N 4.747 124.657 119.914 -0.007 0.000 2.470 65 V HA 0.285 4.401 4.120 -0.007 0.000 0.276 65 V C 0.109 176.180 176.094 -0.038 0.000 1.040 65 V CA -0.137 62.151 62.300 -0.020 0.000 1.008 65 V CB 1.351 33.157 31.823 -0.027 0.000 0.990 65 V HN 0.414 nan 8.190 nan 0.000 0.477 66 P HA -0.018 nan 4.420 nan 0.000 0.215 66 P C 0.285 177.446 177.300 -0.232 0.000 1.157 66 P CA 0.635 63.682 63.100 -0.090 0.000 0.856 66 P CB 0.355 32.056 31.700 0.001 0.000 0.786 67 c N 0.228 118.679 118.600 -0.248 0.000 2.382 67 c HA 0.758 5.324 4.570 -0.007 0.000 0.327 67 c C 1.307 175.294 174.090 -0.171 0.000 1.250 67 c CA -0.451 55.707 56.329 -0.284 0.000 1.707 67 c CB 0.933 43.188 42.510 -0.425 0.000 2.272 67 c HN 0.240 nan 8.230 nan 0.000 0.506 68 G N 1.466 110.211 108.800 -0.092 0.000 2.630 68 G HA2 0.322 4.278 3.960 -0.007 0.000 0.223 68 G HA3 0.322 4.278 3.960 -0.007 0.000 0.223 68 G C -0.307 174.620 174.900 0.046 0.000 1.434 68 G CA -0.111 44.970 45.100 -0.031 0.000 1.057 68 G HN 0.712 nan 8.290 nan 0.000 0.570 69 D N -0.747 119.690 120.400 0.062 0.000 2.363 69 D HA 0.110 4.746 4.640 -0.007 0.000 0.240 69 D C 0.190 176.591 176.300 0.169 0.000 1.236 69 D CA 0.133 54.197 54.000 0.105 0.000 0.927 69 D CB 1.487 42.305 40.800 0.030 0.000 1.150 69 D HN 0.019 nan 8.370 nan 0.000 0.458 70 I N 0.317 120.954 120.570 0.112 0.000 2.638 70 I HA -0.010 4.156 4.170 -0.007 0.000 0.286 70 I C 0.229 176.313 176.117 -0.055 0.000 1.088 70 I CA -0.013 61.246 61.300 -0.069 0.000 1.397 70 I CB 0.356 38.327 38.000 -0.048 0.000 1.414 70 I HN 0.194 nan 8.210 nan 0.000 0.566 71 K N 5.897 126.244 120.400 -0.088 0.000 2.507 71 K HA 0.486 4.802 4.320 -0.007 0.000 0.253 71 K C 0.113 176.698 176.600 -0.025 0.000 0.969 71 K CA -0.798 55.454 56.287 -0.059 0.000 0.908 71 K CB 1.543 34.004 32.500 -0.065 0.000 1.127 71 K HN 0.389 nan 8.250 nan 0.000 0.437 72 R N 2.066 122.583 120.500 0.029 0.000 2.096 72 R HA -0.160 4.176 4.340 -0.007 0.000 0.229 72 R C 1.291 177.609 176.300 0.029 0.000 1.134 72 R CA 1.754 57.965 56.100 0.184 0.000 0.917 72 R CB -0.609 29.858 30.300 0.277 0.000 0.832 72 R HN 0.685 nan 8.270 nan 0.000 0.430 73 E N 0.072 120.099 120.200 -0.288 0.000 2.118 73 E HA -0.167 4.179 4.350 -0.007 0.000 0.195 73 E C 1.543 177.983 176.600 -0.266 0.000 0.992 73 E CA 1.480 57.522 56.400 -0.596 0.000 0.804 73 E CB -0.118 29.307 29.700 -0.458 0.000 0.741 73 E HN 0.289 nan 8.360 nan 0.000 0.458 74 N N -1.565 117.053 118.700 -0.136 0.000 2.388 74 N HA 0.052 4.788 4.740 -0.007 0.000 0.176 74 N C 1.111 176.612 175.510 -0.015 0.000 1.062 74 N CA 0.815 53.831 53.050 -0.057 0.000 0.895 74 N CB 0.806 39.273 38.487 -0.034 0.000 1.018 74 N HN 0.158 nan 8.380 nan 0.000 0.456 75 G N -0.418 108.352 108.800 -0.050 0.000 2.907 75 G HA2 0.105 4.061 3.960 -0.007 0.000 0.200 75 G HA3 0.105 4.061 3.960 -0.007 0.000 0.200 75 G C 1.102 175.917 174.900 -0.142 0.000 1.101 75 G CA -0.032 45.024 45.100 -0.075 0.000 0.806 75 G HN 0.024 nan 8.290 nan 0.000 0.640 76 I N 1.130 121.651 120.570 -0.082 0.000 2.277 76 I HA -0.013 4.152 4.170 -0.007 0.000 0.243 76 I C 2.373 178.437 176.117 -0.089 0.000 1.094 76 I CA 1.115 62.366 61.300 -0.081 0.000 1.393 76 I CB -1.279 36.622 38.000 -0.164 0.000 1.078 76 I HN 0.226 nan 8.210 nan 0.000 0.417 77 H N 0.867 119.776 119.070 -0.268 0.000 2.270 77 H HA -0.086 4.467 4.556 -0.006 0.000 0.299 77 H C 2.376 177.529 175.328 -0.292 0.000 1.077 77 H CA 1.275 57.106 56.048 -0.362 0.000 1.294 77 H CB 0.088 29.600 29.762 -0.418 0.000 1.371 77 H HN 0.244 nan 8.280 nan 0.000 0.491 78 R N 0.716 121.081 120.500 -0.225 0.000 2.105 78 R HA -0.116 4.220 4.340 -0.007 0.000 0.239 78 R C 2.533 178.305 176.300 -0.881 0.000 1.135 78 R CA 0.519 56.356 56.100 -0.439 0.000 0.967 78 R CB -0.587 29.515 30.300 -0.330 0.000 0.861 78 R HN 0.332 nan 8.270 nan 0.000 0.442 79 L N 1.250 121.836 121.223 -1.061 0.000 1.970 79 L HA -0.215 4.121 4.340 -0.007 0.000 0.212 79 L C 2.107 178.716 176.870 -0.436 0.000 1.071 79 L CA 1.945 56.050 54.840 -1.224 0.000 0.751 79 L CB -0.385 41.352 42.059 -0.537 0.000 0.889 79 L HN 0.105 nan 8.230 nan 0.000 0.432 80 E N 0.022 120.148 120.200 -0.124 0.000 2.204 80 E HA -0.173 4.173 4.350 -0.007 0.000 0.195 80 E C 2.006 178.806 176.600 0.334 0.000 0.990 80 E CA 1.373 57.894 56.400 0.201 0.000 0.821 80 E CB -0.121 29.797 29.700 0.364 0.000 0.750 80 E HN 0.575 nan 8.360 nan 0.000 0.477 81 A N 0.334 123.174 122.820 0.034 0.000 1.877 81 A HA -0.203 4.113 4.320 -0.007 0.000 0.216 81 A C 2.268 179.838 177.584 -0.023 0.000 1.186 81 A CA 1.808 53.709 52.037 -0.227 0.000 0.620 81 A CB -0.633 18.004 19.000 -0.604 0.000 0.822 81 A HN 0.453 nan 8.150 nan 0.000 0.443 82 M N -0.349 119.239 119.600 -0.020 0.000 2.080 82 M HA -0.138 4.338 4.480 -0.007 0.000 0.260 82 M C 1.926 178.308 176.300 0.136 0.000 1.068 82 M CA 1.810 57.179 55.300 0.115 0.000 1.109 82 M CB -0.364 32.401 32.600 0.274 0.000 1.342 82 M HN 0.400 nan 8.290 nan 0.000 0.405 83 L N -0.971 120.341 121.223 0.148 0.000 2.012 83 L HA -0.256 4.080 4.340 -0.007 0.000 0.210 83 L C 2.600 179.514 176.870 0.073 0.000 1.073 83 L CA 1.944 56.869 54.840 0.142 0.000 0.748 83 L CB -1.178 40.996 42.059 0.191 0.000 0.891 83 L HN 0.442 nan 8.230 nan 0.000 0.431 84 Y N 0.634 120.894 120.300 -0.067 0.000 2.165 84 Y HA -0.306 4.239 4.550 -0.007 0.000 0.286 84 Y C 2.454 178.296 175.900 -0.095 0.000 1.155 84 Y CA 1.537 59.469 58.100 -0.281 0.000 1.164 84 Y CB -0.196 38.154 38.460 -0.184 0.000 0.978 84 Y HN 0.110 nan 8.280 nan 0.000 0.513 85 A N 0.090 122.972 122.820 0.104 0.000 1.898 85 A HA -0.144 4.172 4.320 -0.007 0.000 0.216 85 A C 2.217 179.854 177.584 0.087 0.000 1.181 85 A CA 1.664 53.784 52.037 0.138 0.000 0.620 85 A CB -1.109 17.988 19.000 0.162 0.000 0.819 85 A HN 0.557 nan 8.150 nan 0.000 0.442 86 L N -0.430 120.821 121.223 0.046 0.000 2.141 86 L HA -0.162 4.174 4.340 -0.007 0.000 0.209 86 L C 1.923 178.758 176.870 -0.058 0.000 1.094 86 L CA 1.484 56.336 54.840 0.019 0.000 0.763 86 L CB -0.325 41.762 42.059 0.047 0.000 0.908 86 L HN 0.299 nan 8.230 nan 0.000 0.437 87 D N -0.822 119.507 120.400 -0.118 0.000 2.104 87 D HA -0.245 4.391 4.640 -0.007 0.000 0.194 87 D C 2.204 178.384 176.300 -0.199 0.000 0.994 87 D CA 1.125 55.024 54.000 -0.169 0.000 0.830 87 D CB -0.042 40.604 40.800 -0.257 0.000 0.959 87 D HN 0.218 nan 8.370 nan 0.000 0.452 88 Q N -0.094 119.542 119.800 -0.272 0.000 2.084 88 Q HA -0.029 4.307 4.340 -0.007 0.000 0.202 88 Q C 2.274 178.150 176.000 -0.207 0.000 0.978 88 Q CA 0.745 56.400 55.803 -0.246 0.000 0.844 88 Q CB -0.209 28.380 28.738 -0.248 0.000 0.898 88 Q HN 0.337 nan 8.270 nan 0.000 0.426 89 I N 0.341 120.797 120.570 -0.191 0.000 2.179 89 I HA -0.280 3.886 4.170 -0.007 0.000 0.242 89 I C 1.759 177.781 176.117 -0.158 0.000 1.088 89 I CA 0.985 62.158 61.300 -0.211 0.000 1.357 89 I CB -0.237 37.668 38.000 -0.159 0.000 1.051 89 I HN 0.255 nan 8.210 nan 0.000 0.409 90 N N 0.130 118.761 118.700 -0.114 0.000 2.381 90 N HA -0.121 4.615 4.740 -0.007 0.000 0.182 90 N C 1.856 177.312 175.510 -0.090 0.000 1.025 90 N CA 1.633 54.631 53.050 -0.087 0.000 0.888 90 N CB -0.014 38.436 38.487 -0.061 0.000 0.965 90 N HN 0.415 nan 8.380 nan 0.000 0.438 91 S N -0.907 114.727 115.700 -0.110 0.000 2.503 91 S HA 0.027 4.493 4.470 -0.007 0.000 0.215 91 S C 0.482 175.017 174.600 -0.108 0.000 1.003 91 S CA -0.298 57.843 58.200 -0.098 0.000 0.910 91 S CB 0.310 63.450 63.200 -0.100 0.000 0.790 91 S HN -0.026 nan 8.310 nan 0.000 0.514 92 D N 4.128 124.443 120.400 -0.142 0.000 2.363 92 D HA 0.176 4.812 4.640 -0.007 0.000 0.263 92 D C -1.476 174.739 176.300 -0.142 0.000 1.258 92 D CA -1.593 52.309 54.000 -0.163 0.000 0.907 92 D CB 1.618 42.274 40.800 -0.240 0.000 1.107 92 D HN 0.179 nan 8.370 nan 0.000 0.495 93 P HA 0.004 nan 4.420 nan 0.000 0.236 93 P C 0.640 177.882 177.300 -0.096 0.000 1.177 93 P CA 0.337 63.385 63.100 -0.086 0.000 0.773 93 P CB 0.649 32.312 31.700 -0.062 0.000 0.878 94 N N -0.601 118.012 118.700 -0.145 0.000 2.356 94 N HA 0.078 4.814 4.740 -0.007 0.000 0.178 94 N C 0.125 175.437 175.510 -0.330 0.000 1.075 94 N CA 0.128 53.072 53.050 -0.176 0.000 0.889 94 N CB 0.551 38.936 38.487 -0.170 0.000 0.999 94 N HN 0.177 nan 8.380 nan 0.000 0.464 95 L N 1.032 122.026 121.223 -0.381 0.000 2.356 95 L HA 0.355 4.691 4.340 -0.007 0.000 0.277 95 L C -0.320 176.397 176.870 -0.256 0.000 0.996 95 L CA -0.267 54.223 54.840 -0.584 0.000 0.822 95 L CB 1.337 42.981 42.059 -0.691 0.000 1.256 95 L HN 0.006 nan 8.230 nan 0.000 0.413 96 L N 6.751 127.979 121.223 0.007 0.000 3.823 96 L HA -0.189 4.147 4.340 -0.007 0.000 0.525 96 L C -1.487 175.376 176.870 -0.011 0.000 1.247 96 L CA -0.263 54.605 54.840 0.046 0.000 0.776 96 L CB -0.586 41.449 42.059 -0.041 0.000 1.443 96 L HN 0.598 nan 8.230 nan 0.000 0.831 97 P HA -0.078 nan 4.420 nan 0.000 0.221 97 P C 0.748 178.035 177.300 -0.022 0.000 1.150 97 P CA 1.229 64.317 63.100 -0.019 0.000 0.800 97 P CB 0.232 31.930 31.700 -0.002 0.000 0.787 98 N N -1.276 117.414 118.700 -0.015 0.000 2.159 98 N HA 0.108 4.844 4.740 -0.007 0.000 0.217 98 N C -0.558 174.945 175.510 -0.013 0.000 1.223 98 N CA 0.093 53.133 53.050 -0.015 0.000 0.896 98 N CB 1.269 39.748 38.487 -0.012 0.000 1.064 98 N HN -0.029 nan 8.380 nan 0.000 0.518 99 V N 1.935 121.840 119.914 -0.016 0.000 2.304 99 V HA 0.279 4.395 4.120 -0.007 0.000 0.278 99 V C 0.274 176.357 176.094 -0.019 0.000 1.018 99 V CA -0.903 61.389 62.300 -0.014 0.000 0.814 99 V CB 0.794 32.607 31.823 -0.017 0.000 1.021 99 V HN 0.169 nan 8.190 nan 0.000 0.440 100 T N 3.701 118.246 114.554 -0.015 0.000 2.907 100 T HA 0.610 4.956 4.350 -0.007 0.000 0.298 100 T C -0.285 174.410 174.700 -0.009 0.000 1.017 100 T CA -0.443 61.647 62.100 -0.017 0.000 1.118 100 T CB 0.911 69.772 68.868 -0.012 0.000 0.948 100 T HN 0.337 nan 8.240 nan 0.000 0.531 101 L N 2.830 124.046 121.223 -0.010 0.000 2.295 101 L HA 0.612 4.948 4.340 -0.007 0.000 0.285 101 L C 1.066 177.945 176.870 0.015 0.000 1.035 101 L CA -0.865 53.976 54.840 0.003 0.000 0.806 101 L CB 1.277 43.338 42.059 0.003 0.000 1.214 101 L HN 0.997 nan 8.230 nan 0.000 0.426 102 G N 1.832 110.648 108.800 0.026 0.000 2.521 102 G HA2 0.762 4.718 3.960 -0.007 0.000 0.323 102 G HA3 0.762 4.718 3.960 -0.007 0.000 0.323 102 G C -1.208 173.728 174.900 0.060 0.000 1.211 102 G CA -0.384 44.739 45.100 0.040 0.000 0.979 102 G HN 0.723 nan 8.290 nan 0.000 0.490 103 A N -0.331 122.537 122.820 0.080 0.000 2.449 103 A HA 0.783 5.099 4.320 -0.007 0.000 0.302 103 A C -0.451 177.220 177.584 0.146 0.000 1.048 103 A CA -0.797 51.310 52.037 0.117 0.000 0.708 103 A CB 2.049 21.128 19.000 0.131 0.000 1.274 103 A HN 0.603 nan 8.150 nan 0.000 0.410 104 R N 2.291 122.914 120.500 0.204 0.000 2.653 104 R HA 0.460 4.796 4.340 -0.007 0.000 0.269 104 R C -1.524 175.012 176.300 0.393 0.000 1.603 104 R CA -0.345 55.918 56.100 0.271 0.000 1.671 104 R CB -0.755 29.727 30.300 0.303 0.000 1.300 104 R HN 0.657 nan 8.270 nan 0.000 0.668 105 I N 1.969 122.761 120.570 0.370 0.000 2.692 105 I HA 0.174 4.340 4.170 -0.007 0.000 0.284 105 I C -0.041 176.409 176.117 0.555 0.000 1.159 105 I CA 0.493 62.090 61.300 0.495 0.000 1.423 105 I CB 0.582 38.927 38.000 0.575 0.000 1.380 105 I HN 0.358 nan 8.210 nan 0.000 0.580 106 L N 4.728 126.288 121.223 0.562 0.000 2.393 106 L HA 0.402 4.738 4.340 -0.007 0.000 0.260 106 L C -0.712 176.399 176.870 0.401 0.000 1.002 106 L CA -0.880 54.261 54.840 0.502 0.000 0.818 106 L CB 1.929 44.138 42.059 0.249 0.000 1.369 106 L HN 0.413 nan 8.230 nan 0.000 0.412 107 D N 0.493 121.116 120.400 0.371 0.000 2.325 107 D HA 0.109 4.745 4.640 -0.007 0.000 0.251 107 D C 0.728 177.180 176.300 0.253 0.000 1.196 107 D CA 0.168 54.264 54.000 0.159 0.000 0.866 107 D CB 1.782 42.681 40.800 0.165 0.000 1.101 107 D HN 0.489 nan 8.370 nan 0.000 0.476 108 T N 1.916 116.566 114.554 0.160 0.000 2.821 108 T HA -0.132 4.214 4.350 -0.007 0.000 0.267 108 T C 1.318 176.091 174.700 0.122 0.000 1.046 108 T CA 0.587 62.791 62.100 0.174 0.000 1.139 108 T CB -0.188 68.745 68.868 0.109 0.000 0.871 108 T HN 0.757 nan 8.240 nan 0.000 0.454 109 c N 1.419 120.000 118.600 -0.030 0.000 4.297 109 c HA -0.216 4.350 4.570 -0.007 0.000 0.290 109 c C 1.146 175.162 174.090 -0.123 0.000 1.444 109 c CA 0.246 56.455 56.329 -0.200 0.000 1.982 109 c CB -2.824 39.242 42.510 -0.740 0.000 1.276 109 c HN 0.730 nan 8.230 nan 0.000 0.797 110 S N -2.981 112.701 115.700 -0.030 0.000 3.587 110 S HA -0.132 4.334 4.470 -0.007 0.000 0.337 110 S C 0.046 174.644 174.600 -0.004 0.000 1.119 110 S CA 2.036 60.230 58.200 -0.010 0.000 0.976 110 S CB -1.527 61.662 63.200 -0.018 0.000 0.922 110 S HN 1.836 nan 8.310 nan 0.000 0.503 111 R N 0.394 120.908 120.500 0.023 0.000 2.574 111 R HA 0.614 4.950 4.340 -0.007 0.000 0.288 111 R C 0.376 176.733 176.300 0.094 0.000 1.004 111 R CA -0.262 55.869 56.100 0.051 0.000 0.895 111 R CB 0.415 30.745 30.300 0.049 0.000 1.191 111 R HN 0.109 nan 8.270 nan 0.000 0.444 112 D N 0.546 120.983 120.400 0.062 0.000 2.087 112 D HA -0.165 4.471 4.640 -0.007 0.000 0.192 112 D C 1.502 177.844 176.300 0.071 0.000 0.993 112 D CA 2.232 56.265 54.000 0.054 0.000 0.828 112 D CB -0.441 40.377 40.800 0.029 0.000 0.968 112 D HN 0.574 nan 8.370 nan 0.000 0.448 113 T N -0.067 114.530 114.554 0.072 0.000 2.665 113 T HA -0.233 4.113 4.350 -0.007 0.000 0.268 113 T C 1.796 176.541 174.700 0.076 0.000 1.035 113 T CA 1.239 63.378 62.100 0.064 0.000 1.151 113 T CB -0.564 68.340 68.868 0.060 0.000 0.862 113 T HN 0.208 nan 8.240 nan 0.000 0.438 114 Y N 1.252 121.553 120.300 0.002 0.000 2.145 114 Y HA -0.038 4.508 4.550 -0.007 0.000 0.286 114 Y C 2.441 178.342 175.900 0.002 0.000 1.145 114 Y CA 1.244 59.343 58.100 -0.001 0.000 1.148 114 Y CB -0.460 37.999 38.460 -0.002 0.000 0.981 114 Y HN 0.206 nan 8.280 nan 0.000 0.507 115 A N -0.454 122.477 122.820 0.183 0.000 2.014 115 A HA -0.118 4.198 4.320 -0.007 0.000 0.218 115 A C 2.143 179.748 177.584 0.034 0.000 1.163 115 A CA 1.342 53.448 52.037 0.116 0.000 0.652 115 A CB -1.007 18.070 19.000 0.127 0.000 0.808 115 A HN 0.607 nan 8.150 nan 0.000 0.449 116 L N 0.010 121.247 121.223 0.024 0.000 2.027 116 L HA -0.140 4.196 4.340 -0.007 0.000 0.206 116 L C 2.228 179.076 176.870 -0.036 0.000 1.074 116 L CA 2.279 57.127 54.840 0.014 0.000 0.745 116 L CB -0.420 41.653 42.059 0.024 0.000 0.898 116 L HN 0.484 nan 8.230 nan 0.000 0.433 117 E N -0.905 119.243 120.200 -0.087 0.000 2.204 117 E HA -0.246 4.100 4.350 -0.007 0.000 0.194 117 E C 2.086 178.569 176.600 -0.195 0.000 0.989 117 E CA 0.748 57.066 56.400 -0.136 0.000 0.824 117 E CB -0.096 29.501 29.700 -0.171 0.000 0.756 117 E HN 0.474 nan 8.360 nan 0.000 0.477 118 Q N 0.406 120.074 119.800 -0.220 0.000 2.297 118 Q HA 0.028 4.364 4.340 -0.007 0.000 0.204 118 Q C 1.811 177.616 176.000 -0.324 0.000 0.962 118 Q CA 0.841 56.502 55.803 -0.236 0.000 0.879 118 Q CB 0.126 28.779 28.738 -0.142 0.000 0.947 118 Q HN 0.026 nan 8.270 nan 0.000 0.462 119 S N -0.313 115.255 115.700 -0.219 0.000 2.522 119 S HA 0.054 4.520 4.470 -0.007 0.000 0.227 119 S C 1.469 175.915 174.600 -0.258 0.000 0.986 119 S CA 0.169 58.236 58.200 -0.221 0.000 0.929 119 S CB -0.009 63.250 63.200 0.099 0.000 0.769 119 S HN 0.341 nan 8.310 nan 0.000 0.529 120 L N 1.592 122.683 121.223 -0.220 0.000 2.362 120 L HA -0.087 4.249 4.340 -0.007 0.000 0.219 120 L C 2.407 179.142 176.870 -0.225 0.000 1.134 120 L CA 1.039 55.770 54.840 -0.180 0.000 0.807 120 L CB -0.894 41.089 42.059 -0.127 0.000 0.927 120 L HN 0.373 nan 8.230 nan 0.000 0.447 121 T N -2.261 112.093 114.554 -0.334 0.000 2.951 121 T HA -0.104 4.242 4.350 -0.007 0.000 0.268 121 T C 1.354 175.943 174.700 -0.186 0.000 1.073 121 T CA 0.737 62.668 62.100 -0.281 0.000 1.134 121 T CB -0.475 68.203 68.868 -0.317 0.000 0.884 121 T HN 0.232 nan 8.240 nan 0.000 0.479 122 F N 1.530 121.438 119.950 -0.070 0.000 2.802 122 F HA 0.190 4.713 4.527 -0.007 0.000 0.302 122 F C 1.136 176.831 175.800 -0.176 0.000 1.211 122 F CA -0.416 57.533 58.000 -0.085 0.000 1.431 122 F CB -0.074 38.891 39.000 -0.057 0.000 1.114 122 F HN 0.038 nan 8.300 nan 0.000 0.567 123 V N -1.621 118.222 119.914 -0.119 0.000 3.432 123 V HA -0.030 4.086 4.120 -0.007 0.000 0.290 123 V C 1.476 177.443 176.094 -0.212 0.000 1.591 123 V CA -0.107 62.001 62.300 -0.320 0.000 1.069 123 V CB 0.287 31.660 31.823 -0.749 0.000 0.892 123 V HN 0.205 nan 8.190 nan 0.000 0.436 124 Q N 1.246 120.972 119.800 -0.124 0.000 2.368 124 Q HA -0.185 4.150 4.340 -0.007 0.000 0.210 124 Q C 2.143 178.111 176.000 -0.054 0.000 0.982 124 Q CA 1.708 57.461 55.803 -0.083 0.000 0.884 124 Q CB 0.109 28.810 28.738 -0.062 0.000 0.933 124 Q HN 0.724 nan 8.270 nan 0.000 0.460 125 A N 0.058 122.849 122.820 -0.048 0.000 2.014 125 A HA -0.050 4.266 4.320 -0.007 0.000 0.218 125 A C 1.780 179.350 177.584 -0.023 0.000 1.163 125 A CA 0.478 52.500 52.037 -0.024 0.000 0.652 125 A CB -0.225 18.769 19.000 -0.011 0.000 0.808 125 A HN 0.368 nan 8.150 nan 0.000 0.449 126 L N -0.912 120.285 121.223 -0.044 0.000 2.610 126 L HA 0.178 4.514 4.340 -0.007 0.000 0.232 126 L C 0.230 177.103 176.870 0.006 0.000 1.149 126 L CA 0.118 54.952 54.840 -0.011 0.000 0.872 126 L CB -0.085 41.971 42.059 -0.006 0.000 0.992 126 L HN 0.450 nan 8.230 nan 0.000 0.447 127 I N -0.949 119.616 120.570 -0.008 0.000 2.619 127 I HA 0.533 4.699 4.170 -0.007 0.000 0.292 127 I C -0.209 175.907 176.117 -0.003 0.000 1.100 127 I CA -0.075 61.226 61.300 0.000 0.000 1.043 127 I CB 1.468 39.468 38.000 0.001 0.000 1.239 127 I HN -0.091 nan 8.210 nan 0.000 0.420 147 P HA 0.383 nan 4.420 nan 0.000 0.275 147 P C -0.849 176.461 177.300 0.017 0.000 1.227 147 P CA -0.153 62.953 63.100 0.010 0.000 0.781 147 P CB 0.910 32.615 31.700 0.009 0.000 0.906 148 E N 0.944 121.157 120.200 0.021 0.000 2.134 148 E HA 0.374 4.720 4.350 -0.007 0.000 0.278 148 E C 0.164 176.783 176.600 0.033 0.000 0.959 148 E CA -0.617 55.803 56.400 0.034 0.000 0.783 148 E CB 1.080 30.812 29.700 0.053 0.000 1.095 148 E HN 0.472 nan 8.360 nan 0.000 0.399 149 K N 3.010 123.428 120.400 0.030 0.000 2.265 149 K HA 0.257 4.573 4.320 -0.007 0.000 0.242 149 K C -0.101 176.516 176.600 0.027 0.000 1.137 149 K CA -0.406 55.896 56.287 0.025 0.000 1.082 149 K CB -0.303 32.209 32.500 0.020 0.000 1.731 149 K HN 0.303 nan 8.250 nan 0.000 0.392 150 V N 1.719 121.654 119.914 0.035 0.000 2.599 150 V HA -0.010 4.106 4.120 -0.007 0.000 0.300 150 V C 1.415 177.509 176.094 -0.001 0.000 1.034 150 V CA -0.051 62.263 62.300 0.022 0.000 1.115 150 V CB 1.253 33.109 31.823 0.054 0.000 0.934 150 V HN 0.500 nan 8.190 nan 0.000 0.485 151 V N 3.162 123.067 119.914 -0.014 0.000 3.570 151 V HA 0.525 4.641 4.120 -0.007 0.000 0.257 151 V C 0.901 176.992 176.094 -0.006 0.000 1.272 151 V CA 1.176 63.477 62.300 0.001 0.000 1.079 151 V CB 0.536 32.365 31.823 0.010 0.000 0.829 151 V HN 1.069 nan 8.190 nan 0.000 0.454 152 G N -0.907 107.862 108.800 -0.052 0.000 2.523 152 G HA2 0.537 4.493 3.960 -0.007 0.000 0.291 152 G HA3 0.537 4.493 3.960 -0.007 0.000 0.291 152 G C -2.204 172.595 174.900 -0.169 0.000 1.450 152 G CA -0.319 44.743 45.100 -0.063 0.000 0.790 152 G HN -0.147 nan 8.290 nan 0.000 0.496 153 V N 1.299 121.107 119.914 -0.176 0.000 2.577 153 V HA 0.357 4.473 4.120 -0.007 0.000 0.303 153 V C -0.402 175.601 176.094 -0.151 0.000 1.042 153 V CA -0.857 61.271 62.300 -0.288 0.000 0.872 153 V CB 1.807 33.376 31.823 -0.424 0.000 0.998 153 V HN 0.664 nan 8.190 nan 0.000 0.423 154 I N 4.753 125.251 120.570 -0.120 0.000 2.357 154 I HA 0.176 4.342 4.170 -0.007 0.000 0.300 154 I C 1.347 177.424 176.117 -0.067 0.000 1.159 154 I CA 0.507 61.793 61.300 -0.024 0.000 1.339 154 I CB -0.054 37.983 38.000 0.062 0.000 1.458 154 I HN 0.726 nan 8.210 nan 0.000 0.577 155 G N 4.886 113.629 108.800 -0.095 0.000 2.630 155 G HA2 0.311 4.267 3.960 -0.007 0.000 0.236 155 G HA3 0.311 4.267 3.960 -0.007 0.000 0.236 155 G C 0.259 174.972 174.900 -0.312 0.000 1.248 155 G CA -0.280 44.746 45.100 -0.123 0.000 0.844 155 G HN 0.781 nan 8.290 nan 0.000 0.588 156 A N 0.896 123.582 122.820 -0.222 0.000 2.371 156 A HA 0.552 4.868 4.320 -0.007 0.000 0.257 156 A C 0.979 178.309 177.584 -0.423 0.000 1.089 156 A CA 0.142 52.015 52.037 -0.274 0.000 0.794 156 A CB 0.589 19.542 19.000 -0.079 0.000 1.029 156 A HN 1.271 nan 8.150 nan 0.000 0.488 157 S N 1.135 116.625 115.700 -0.350 0.000 2.515 157 S HA 0.451 4.917 4.470 -0.007 0.000 0.285 157 S C 0.558 175.124 174.600 -0.056 0.000 1.265 157 S CA 0.770 58.893 58.200 -0.129 0.000 1.079 157 S CB -0.782 62.559 63.200 0.234 0.000 0.877 157 S HN 2.529 nan 8.310 nan 0.000 0.493 158 G N 4.251 113.011 108.800 -0.067 0.000 3.380 158 G HA2 -0.126 3.830 3.960 -0.007 0.000 0.685 158 G HA3 -0.126 3.830 3.960 -0.007 0.000 0.685 158 G C 0.385 175.244 174.900 -0.070 0.000 1.136 158 G CA -0.244 44.831 45.100 -0.042 0.000 1.011 158 G HN 0.871 nan 8.290 nan 0.000 0.471 159 S N 1.427 117.081 115.700 -0.075 0.000 2.368 159 S HA -0.166 4.300 4.470 -0.007 0.000 0.225 159 S C 2.862 177.373 174.600 -0.148 0.000 1.030 159 S CA 2.053 60.171 58.200 -0.136 0.000 0.999 159 S CB -0.371 62.751 63.200 -0.131 0.000 0.844 159 S HN 2.022 nan 8.310 nan 0.000 0.459 160 S N 1.690 117.337 115.700 -0.089 0.000 2.400 160 S HA -0.085 4.381 4.470 -0.007 0.000 0.232 160 S C 1.827 176.395 174.600 -0.053 0.000 1.025 160 S CA 1.172 59.332 58.200 -0.067 0.000 0.993 160 S CB -0.823 62.357 63.200 -0.033 0.000 0.808 160 S HN 0.302 nan 8.310 nan 0.000 0.478 161 V N 1.357 121.245 119.914 -0.044 0.000 2.302 161 V HA -0.079 4.037 4.120 -0.007 0.000 0.243 161 V C 2.929 178.998 176.094 -0.043 0.000 1.036 161 V CA 1.904 64.192 62.300 -0.021 0.000 1.020 161 V CB -1.066 30.756 31.823 -0.002 0.000 0.657 161 V HN 0.547 nan 8.190 nan 0.000 0.453 162 S N -0.168 115.480 115.700 -0.088 0.000 2.374 162 S HA -0.188 4.278 4.470 -0.007 0.000 0.227 162 S C 1.834 176.326 174.600 -0.180 0.000 1.037 162 S CA 1.871 60.006 58.200 -0.109 0.000 1.024 162 S CB -0.391 62.728 63.200 -0.135 0.000 0.861 162 S HN 0.492 nan 8.310 nan 0.000 0.456 163 I N 0.519 120.933 120.570 -0.260 0.000 2.179 163 I HA -0.210 3.955 4.170 -0.007 0.000 0.242 163 I C 2.461 178.547 176.117 -0.050 0.000 1.088 163 I CA 1.026 62.169 61.300 -0.262 0.000 1.357 163 I CB -0.304 37.550 38.000 -0.244 0.000 1.051 163 I HN 0.296 nan 8.210 nan 0.000 0.409 164 M N 0.434 120.021 119.600 -0.022 0.000 2.149 164 M HA -0.134 4.342 4.480 -0.007 0.000 0.261 164 M C 2.132 178.464 176.300 0.054 0.000 1.064 164 M CA 1.768 57.084 55.300 0.027 0.000 1.102 164 M CB -0.586 32.029 32.600 0.026 0.000 1.369 164 M HN 0.037 nan 8.290 nan 0.000 0.408 165 V N -0.466 119.479 119.914 0.053 0.000 2.407 165 V HA -0.048 4.068 4.120 -0.007 0.000 0.245 165 V C 2.084 178.248 176.094 0.117 0.000 1.041 165 V CA 1.296 63.653 62.300 0.095 0.000 1.040 165 V CB -1.399 30.487 31.823 0.105 0.000 0.671 165 V HN 0.511 nan 8.190 nan 0.000 0.455 166 A N 0.280 123.161 122.820 0.102 0.000 2.253 166 A HA -0.089 4.227 4.320 -0.007 0.000 0.203 166 A C 1.699 179.398 177.584 0.193 0.000 1.272 166 A CA 1.081 53.218 52.037 0.167 0.000 0.847 166 A CB -0.622 18.440 19.000 0.104 0.000 0.772 166 A HN 0.585 nan 8.150 nan 0.000 0.494 167 N N -0.844 117.943 118.700 0.144 0.000 2.516 167 N HA 0.172 4.908 4.740 -0.007 0.000 0.197 167 N C 1.451 177.023 175.510 0.103 0.000 1.064 167 N CA 0.569 53.693 53.050 0.123 0.000 0.866 167 N CB 0.088 38.637 38.487 0.102 0.000 1.255 167 N HN 0.496 nan 8.380 nan 0.000 0.447 168 I N 1.054 121.705 120.570 0.134 0.000 2.339 168 I HA -0.075 4.091 4.170 -0.007 0.000 0.245 168 I C 1.834 178.103 176.117 0.252 0.000 1.096 168 I CA 0.757 62.177 61.300 0.201 0.000 1.408 168 I CB -0.271 37.863 38.000 0.223 0.000 1.092 168 I HN -0.035 nan 8.210 nan 0.000 0.423 169 L N 0.810 122.142 121.223 0.182 0.000 2.131 169 L HA -0.171 4.165 4.340 -0.007 0.000 0.210 169 L C 2.751 179.583 176.870 -0.063 0.000 1.092 169 L CA 1.029 55.935 54.840 0.110 0.000 0.759 169 L CB -0.730 41.379 42.059 0.083 0.000 0.903 169 L HN 0.246 nan 8.230 nan 0.000 0.435 170 R N 1.394 121.893 120.500 -0.003 0.000 2.083 170 R HA -0.170 4.166 4.340 -0.007 0.000 0.237 170 R C 2.040 178.239 176.300 -0.168 0.000 1.137 170 R CA 1.787 57.862 56.100 -0.041 0.000 0.951 170 R CB -0.805 29.570 30.300 0.125 0.000 0.851 170 R HN 0.286 nan 8.270 nan 0.000 0.434 171 L N -0.795 120.353 121.223 -0.125 0.000 2.217 171 L HA 0.018 4.354 4.340 -0.007 0.000 0.211 171 L C 1.072 177.661 176.870 -0.468 0.000 1.107 171 L CA 0.809 55.482 54.840 -0.277 0.000 0.783 171 L CB -0.126 41.740 42.059 -0.321 0.000 0.919 171 L HN 0.140 nan 8.230 nan 0.000 0.442 172 F N -0.530 119.322 119.950 -0.163 0.000 2.668 172 F HA 0.150 4.673 4.527 -0.006 0.000 0.297 172 F C 0.860 176.495 175.800 -0.275 0.000 1.124 172 F CA -0.386 57.522 58.000 -0.154 0.000 1.353 172 F CB -0.200 38.750 39.000 -0.084 0.000 0.992 172 F HN -0.023 nan 8.300 nan 0.000 0.524 173 Q N 0.634 120.176 119.800 -0.430 0.000 2.407 173 Q HA -0.233 4.103 4.340 -0.007 0.000 0.277 173 Q C -0.165 175.403 176.000 -0.720 0.000 1.161 173 Q CA 0.456 55.694 55.803 -0.941 0.000 0.924 173 Q CB -1.237 27.333 28.738 -0.280 0.000 1.318 173 Q HN 0.431 nan 8.270 nan 0.000 0.513 174 I N 2.303 122.600 120.570 -0.455 0.000 2.337 174 I HA 0.183 4.349 4.170 -0.007 0.000 0.291 174 I C -1.672 174.405 176.117 -0.067 0.000 1.046 174 I CA -1.840 59.365 61.300 -0.159 0.000 1.324 174 I CB 0.458 38.431 38.000 -0.045 0.000 1.409 174 I HN -0.069 nan 8.210 nan 0.000 0.494 175 P HA 0.125 nan 4.420 nan 0.000 0.274 175 P C -1.173 176.181 177.300 0.089 0.000 1.231 175 P CA -0.343 62.927 63.100 0.284 0.000 0.790 175 P CB 1.257 33.109 31.700 0.253 0.000 0.951 176 Q N 1.902 121.731 119.800 0.048 0.000 2.345 176 Q HA 0.550 4.886 4.340 -0.007 0.000 0.275 176 Q C -1.796 174.083 176.000 -0.202 0.000 1.063 176 Q CA -0.770 55.006 55.803 -0.045 0.000 0.819 176 Q CB 1.652 30.412 28.738 0.035 0.000 1.356 176 Q HN 0.357 nan 8.270 nan 0.000 0.418 177 I N 2.610 123.071 120.570 -0.181 0.000 2.448 177 I HA 0.247 4.413 4.170 -0.007 0.000 0.281 177 I C -0.004 176.007 176.117 -0.176 0.000 1.027 177 I CA -0.610 60.552 61.300 -0.230 0.000 1.111 177 I CB 1.811 39.783 38.000 -0.045 0.000 1.236 177 I HN 0.567 nan 8.210 nan 0.000 0.452 178 S N 4.395 119.895 115.700 -0.333 0.000 2.614 178 S HA 0.251 4.717 4.470 -0.007 0.000 0.265 178 S C 0.466 174.990 174.600 -0.126 0.000 1.303 178 S CA 0.093 58.140 58.200 -0.256 0.000 1.000 178 S CB 0.590 63.716 63.200 -0.123 0.000 0.935 178 S HN 0.576 nan 8.310 nan 0.000 0.551 179 Y N -0.173 120.131 120.300 0.008 0.000 2.432 179 Y HA 0.710 5.256 4.550 -0.007 0.000 0.252 179 Y C 1.061 176.940 175.900 -0.035 0.000 1.097 179 Y CA -0.002 58.116 58.100 0.029 0.000 1.250 179 Y CB -0.276 38.250 38.460 0.109 0.000 1.245 179 Y HN 0.566 nan 8.280 nan 0.000 0.522 180 A N -0.425 122.291 122.820 -0.172 0.000 2.295 180 A HA 0.324 4.640 4.320 -0.007 0.000 0.193 180 A C 0.504 178.031 177.584 -0.096 0.000 1.512 180 A CA -0.037 51.962 52.037 -0.063 0.000 1.103 180 A CB -0.323 18.720 19.000 0.071 0.000 1.331 180 A HN 0.088 nan 8.150 nan 0.000 0.501 181 S N 1.888 117.524 115.700 -0.107 0.000 2.465 181 S HA 0.340 4.806 4.470 -0.007 0.000 0.280 181 S C 1.083 175.688 174.600 0.009 0.000 1.232 181 S CA 0.639 58.817 58.200 -0.036 0.000 1.066 181 S CB 0.622 63.814 63.200 -0.014 0.000 0.929 181 S HN 0.602 nan 8.310 nan 0.000 0.494 182 T N -0.616 113.951 114.554 0.021 0.000 3.084 182 T HA 0.427 4.773 4.350 -0.007 0.000 0.270 182 T C 0.551 175.271 174.700 0.034 0.000 1.008 182 T CA -0.161 61.965 62.100 0.042 0.000 0.900 182 T CB 0.141 69.072 68.868 0.106 0.000 1.084 182 T HN 0.578 nan 8.240 nan 0.000 0.538 183 A N 3.895 126.712 122.820 -0.006 0.000 2.548 183 A HA 0.389 4.705 4.320 -0.007 0.000 0.247 183 A C -0.546 177.005 177.584 -0.056 0.000 1.067 183 A CA -1.024 50.986 52.037 -0.045 0.000 0.757 183 A CB 0.155 19.100 19.000 -0.092 0.000 0.996 183 A HN 0.275 nan 8.150 nan 0.000 0.504 184 P HA -0.151 nan 4.420 nan 0.000 0.228 184 P C 0.968 178.269 177.300 0.003 0.000 1.151 184 P CA 0.947 64.047 63.100 0.000 0.000 0.770 184 P CB 0.276 31.982 31.700 0.010 0.000 0.786 185 E N -0.005 120.174 120.200 -0.036 0.000 2.110 185 E HA -0.094 4.252 4.350 -0.007 0.000 0.193 185 E C 1.836 178.430 176.600 -0.010 0.000 0.988 185 E CA 0.760 57.155 56.400 -0.009 0.000 0.804 185 E CB -0.347 29.327 29.700 -0.044 0.000 0.745 185 E HN 0.285 nan 8.360 nan 0.000 0.458 186 L N 0.770 121.864 121.223 -0.215 0.000 2.622 186 L HA -0.063 4.273 4.340 -0.007 0.000 0.233 186 L C 1.935 178.804 176.870 -0.003 0.000 1.156 186 L CA 0.372 54.940 54.840 -0.453 0.000 0.866 186 L CB 0.081 41.629 42.059 -0.852 0.000 0.980 186 L HN 0.041 nan 8.230 nan 0.000 0.448 187 S N -2.425 113.333 115.700 0.098 0.000 2.562 187 S HA -0.045 4.421 4.470 -0.007 0.000 0.221 187 S C 0.753 175.463 174.600 0.185 0.000 0.975 187 S CA -0.221 58.076 58.200 0.162 0.000 0.918 187 S CB -0.318 62.968 63.200 0.142 0.000 0.772 187 S HN 0.271 nan 8.310 nan 0.000 0.531 188 D N 2.982 123.516 120.400 0.223 0.000 2.398 188 D HA 0.044 4.680 4.640 -0.007 0.000 0.250 188 D C 0.411 176.801 176.300 0.150 0.000 1.287 188 D CA -0.034 54.060 54.000 0.157 0.000 0.992 188 D CB -0.136 40.724 40.800 0.100 0.000 1.071 188 D HN 0.113 nan 8.370 nan 0.000 0.514 189 D N 2.643 123.110 120.400 0.112 0.000 2.392 189 D HA -0.122 4.514 4.640 -0.007 0.000 0.228 189 D C 1.737 178.051 176.300 0.023 0.000 1.003 189 D CA 0.426 54.478 54.000 0.086 0.000 0.917 189 D CB 0.502 41.336 40.800 0.055 0.000 0.890 189 D HN 0.454 nan 8.370 nan 0.000 0.532 190 R N 0.501 120.993 120.500 -0.013 0.000 2.074 190 R HA 0.097 4.433 4.340 -0.007 0.000 0.218 190 R C 2.252 178.478 176.300 -0.124 0.000 1.137 190 R CA 0.940 57.008 56.100 -0.053 0.000 0.998 190 R CB -0.841 29.429 30.300 -0.051 0.000 0.895 190 R HN 0.034 nan 8.270 nan 0.000 0.442 191 R N -0.930 119.411 120.500 -0.265 0.000 2.115 191 R HA 0.029 4.364 4.340 -0.007 0.000 0.230 191 R C -0.163 175.700 176.300 -0.728 0.000 1.111 191 R CA 1.354 57.107 56.100 -0.578 0.000 0.976 191 R CB 0.008 29.774 30.300 -0.891 0.000 0.870 191 R HN 0.623 nan 8.270 nan 0.000 0.445 192 Y N -0.131 120.191 120.300 0.037 0.000 2.662 192 Y HA 0.164 4.710 4.550 -0.007 0.000 0.358 192 Y C -0.206 175.767 175.900 0.123 0.000 1.041 192 Y CA -1.107 57.040 58.100 0.079 0.000 1.184 192 Y CB 0.743 39.207 38.460 0.006 0.000 1.114 192 Y HN 0.081 nan 8.280 nan 0.000 0.650 193 D N -0.610 119.904 120.400 0.191 0.000 2.323 193 D HA -0.084 4.552 4.640 -0.007 0.000 0.209 193 D C 0.970 177.235 176.300 -0.059 0.000 0.973 193 D CA 0.714 54.744 54.000 0.050 0.000 0.874 193 D CB -0.168 40.606 40.800 -0.043 0.000 0.930 193 D HN 0.391 nan 8.370 nan 0.000 0.521 194 F N -0.504 119.509 119.950 0.105 0.000 2.749 194 F HA 0.268 4.791 4.527 -0.007 0.000 0.300 194 F C 0.518 176.358 175.800 0.067 0.000 1.103 194 F CA -0.668 57.372 58.000 0.067 0.000 1.342 194 F CB 0.052 39.094 39.000 0.071 0.000 1.098 194 F HN -0.188 nan 8.300 nan 0.000 0.586 195 F N 1.065 121.094 119.950 0.131 0.000 2.429 195 F HA 0.458 4.980 4.527 -0.007 0.000 0.348 195 F C 0.232 175.980 175.800 -0.086 0.000 1.109 195 F CA -0.375 57.641 58.000 0.026 0.000 1.232 195 F CB 0.476 39.496 39.000 0.034 0.000 1.157 195 F HN -0.228 nan 8.300 nan 0.000 0.564 196 S N 4.702 119.754 115.700 -1.081 0.000 2.537 196 S HA 0.674 5.140 4.470 -0.007 0.000 0.270 196 S C -1.446 172.517 174.600 -1.061 0.000 1.142 196 S CA -1.291 56.333 58.200 -0.960 0.000 0.870 196 S CB 2.125 64.698 63.200 -1.046 0.000 1.112 196 S HN 0.779 nan 8.310 nan 0.000 0.466 197 R N -0.263 119.954 120.500 -0.471 0.000 2.513 197 R HA 0.740 5.076 4.340 -0.007 0.000 0.301 197 R C -0.347 176.094 176.300 0.235 0.000 0.968 197 R CA -0.941 55.064 56.100 -0.158 0.000 0.872 197 R CB 1.296 31.560 30.300 -0.061 0.000 1.177 197 R HN 0.343 nan 8.270 nan 0.000 0.444 198 V N 2.410 122.442 119.914 0.197 0.000 3.041 198 V HA -0.028 4.088 4.120 -0.007 0.000 0.260 198 V C 0.659 176.763 176.094 0.017 0.000 1.105 198 V CA 0.828 63.245 62.300 0.195 0.000 1.125 198 V CB 0.425 32.393 31.823 0.242 0.000 0.730 198 V HN 0.612 nan 8.190 nan 0.000 0.479 199 V N -0.452 119.340 119.914 -0.203 0.000 2.785 199 V HA 0.523 4.639 4.120 -0.007 0.000 0.300 199 V C -2.152 173.822 176.094 -0.201 0.000 1.062 199 V CA -2.277 59.748 62.300 -0.458 0.000 1.029 199 V CB 0.737 32.206 31.823 -0.590 0.000 1.024 199 V HN 0.136 nan 8.190 nan 0.000 0.477 200 P HA 0.398 nan 4.420 nan 0.000 0.276 200 P C -2.794 174.374 177.300 -0.219 0.000 1.252 200 P CA -1.798 61.155 63.100 -0.244 0.000 0.802 200 P CB 0.328 31.934 31.700 -0.157 0.000 1.035 201 P HA 0.161 nan 4.420 nan 0.000 0.278 201 P C 0.143 177.441 177.300 -0.004 0.000 1.266 201 P CA -0.108 62.889 63.100 -0.171 0.000 0.807 201 P CB 0.720 32.295 31.700 -0.208 0.000 1.094 202 D N -0.337 120.117 120.400 0.090 0.000 2.264 202 D HA -0.087 4.549 4.640 -0.007 0.000 0.208 202 D C 1.768 178.177 176.300 0.183 0.000 0.966 202 D CA 1.180 55.285 54.000 0.176 0.000 0.864 202 D CB -0.341 40.521 40.800 0.103 0.000 0.933 202 D HN 0.328 nan 8.370 nan 0.000 0.499 203 S N 0.842 116.652 115.700 0.184 0.000 2.359 203 S HA -0.160 4.306 4.470 -0.007 0.000 0.224 203 S C 1.833 176.644 174.600 0.352 0.000 1.035 203 S CA 0.673 59.022 58.200 0.248 0.000 1.018 203 S CB -0.538 62.834 63.200 0.287 0.000 0.876 203 S HN 0.131 nan 8.310 nan 0.000 0.448 204 F N 2.105 122.111 119.950 0.093 0.000 2.095 204 F HA -0.070 4.453 4.527 -0.006 0.000 0.298 204 F C 2.800 178.517 175.800 -0.137 0.000 1.104 204 F CA 0.605 58.644 58.000 0.064 0.000 1.232 204 F CB -1.263 37.887 39.000 0.250 0.000 0.987 204 F HN 0.239 nan 8.300 nan 0.000 0.475 205 Q N -0.357 119.568 119.800 0.209 0.000 2.084 205 Q HA -0.178 4.158 4.340 -0.007 0.000 0.202 205 Q C 2.445 178.401 176.000 -0.072 0.000 0.978 205 Q CA 1.570 57.298 55.803 -0.124 0.000 0.844 205 Q CB -0.338 28.410 28.738 0.016 0.000 0.898 205 Q HN 0.405 nan 8.270 nan 0.000 0.426 206 A N 0.639 123.527 122.820 0.113 0.000 1.873 206 A HA -0.238 4.078 4.320 -0.007 0.000 0.215 206 A C 2.234 179.849 177.584 0.053 0.000 1.186 206 A CA 2.075 54.237 52.037 0.209 0.000 0.616 206 A CB -1.154 17.966 19.000 0.200 0.000 0.823 206 A HN 0.499 nan 8.150 nan 0.000 0.442 207 Q N -0.797 118.961 119.800 -0.070 0.000 2.124 207 Q HA 0.051 4.387 4.340 -0.007 0.000 0.202 207 Q C 2.429 178.287 176.000 -0.236 0.000 0.977 207 Q CA 2.589 58.322 55.803 -0.117 0.000 0.850 207 Q CB -1.358 27.349 28.738 -0.050 0.000 0.901 207 Q HN 1.146 nan 8.270 nan 0.000 0.429 208 A N 0.319 122.732 122.820 -0.678 0.000 1.883 208 A HA -0.120 4.196 4.320 -0.007 0.000 0.217 208 A C 2.439 179.873 177.584 -0.250 0.000 1.186 208 A CA 1.987 53.473 52.037 -0.918 0.000 0.624 208 A CB -0.400 17.833 19.000 -1.278 0.000 0.822 208 A HN 0.646 nan 8.150 nan 0.000 0.444 209 M N -1.182 118.364 119.600 -0.089 0.000 2.175 209 M HA -0.101 4.375 4.480 -0.007 0.000 0.264 209 M C 2.097 178.574 176.300 0.296 0.000 1.063 209 M CA 1.150 56.541 55.300 0.152 0.000 1.119 209 M CB -0.299 32.474 32.600 0.288 0.000 1.377 209 M HN 0.242 nan 8.290 nan 0.000 0.415 210 V N 0.347 120.370 119.914 0.181 0.000 2.427 210 V HA -0.269 3.847 4.120 -0.007 0.000 0.248 210 V C 1.743 177.877 176.094 0.067 0.000 1.051 210 V CA 1.840 64.151 62.300 0.019 0.000 1.048 210 V CB -0.529 31.139 31.823 -0.259 0.000 0.666 210 V HN 0.401 nan 8.190 nan 0.000 0.456 211 D N -0.023 120.426 120.400 0.082 0.000 2.097 211 D HA -0.138 4.498 4.640 -0.007 0.000 0.195 211 D C 2.009 178.370 176.300 0.101 0.000 0.989 211 D CA 1.518 55.597 54.000 0.131 0.000 0.827 211 D CB -0.174 40.798 40.800 0.287 0.000 0.966 211 D HN 0.416 nan 8.370 nan 0.000 0.456 212 I N 0.200 120.828 120.570 0.098 0.000 2.252 212 I HA -0.211 3.955 4.170 -0.007 0.000 0.245 212 I C 2.492 178.601 176.117 -0.012 0.000 1.102 212 I CA 0.494 61.823 61.300 0.047 0.000 1.385 212 I CB -0.137 37.901 38.000 0.063 0.000 1.064 212 I HN -0.127 nan 8.210 nan 0.000 0.414 213 V N 1.254 121.239 119.914 0.118 0.000 2.343 213 V HA -0.334 3.782 4.120 -0.007 0.000 0.247 213 V C 2.996 179.130 176.094 0.068 0.000 1.051 213 V CA 2.513 64.934 62.300 0.201 0.000 1.036 213 V CB -1.081 31.006 31.823 0.441 0.000 0.654 213 V HN 0.560 nan 8.190 nan 0.000 0.451 214 K N -0.122 120.314 120.400 0.061 0.000 2.097 214 K HA 0.056 4.372 4.320 -0.007 0.000 0.205 214 K C 2.043 178.625 176.600 -0.030 0.000 1.050 214 K CA 1.619 57.925 56.287 0.032 0.000 0.938 214 K CB -0.955 31.567 32.500 0.037 0.000 0.718 214 K HN 0.620 nan 8.250 nan 0.000 0.442 215 A N -0.056 122.726 122.820 -0.064 0.000 2.208 215 A HA 0.352 4.668 4.320 -0.007 0.000 0.209 215 A C 1.858 179.339 177.584 -0.171 0.000 1.161 215 A CA 0.587 52.575 52.037 -0.082 0.000 0.782 215 A CB -0.018 18.957 19.000 -0.042 0.000 0.816 215 A HN 0.375 nan 8.150 nan 0.000 0.477 216 L N -1.152 119.859 121.223 -0.354 0.000 2.640 216 L HA 0.266 4.602 4.340 -0.007 0.000 0.230 216 L C 1.215 177.770 176.870 -0.524 0.000 1.123 216 L CA 0.407 54.905 54.840 -0.570 0.000 0.900 216 L CB -0.004 41.369 42.059 -1.143 0.000 1.146 216 L HN 0.495 nan 8.230 nan 0.000 0.484 217 G N -0.053 108.593 108.800 -0.256 0.000 2.326 217 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.286 217 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.286 217 G C -0.792 174.220 174.900 0.185 0.000 1.096 217 G CA -0.459 44.621 45.100 -0.033 0.000 1.003 217 G HN 0.228 nan 8.290 nan 0.000 0.503 218 W N 1.067 122.399 121.300 0.053 0.000 2.393 218 W HA 0.484 5.140 4.660 -0.007 0.000 0.315 218 W C 0.700 177.275 176.519 0.092 0.000 1.009 218 W CA -1.646 55.737 57.345 0.065 0.000 1.313 218 W CB 0.362 29.863 29.460 0.069 0.000 1.269 218 W HN 0.370 nan 8.180 nan 0.000 0.420 219 N N 1.206 120.088 118.700 0.304 0.000 2.203 219 N HA -0.029 4.707 4.740 -0.007 0.000 0.207 219 N C -0.757 174.935 175.510 0.303 0.000 1.130 219 N CA -0.075 53.116 53.050 0.236 0.000 0.861 219 N CB 0.521 39.097 38.487 0.148 0.000 1.005 219 N HN 0.228 nan 8.380 nan 0.000 0.507 220 Y N 1.369 121.729 120.300 0.101 0.000 2.488 220 Y HA 0.493 5.039 4.550 -0.007 0.000 0.330 220 Y C -0.952 174.960 175.900 0.021 0.000 1.013 220 Y CA -1.326 56.803 58.100 0.049 0.000 1.304 220 Y CB 0.826 39.291 38.460 0.008 0.000 1.098 220 Y HN -0.217 nan 8.280 nan 0.000 0.498 221 V N 3.137 123.042 119.914 -0.014 0.000 3.096 221 V HA 0.749 4.865 4.120 -0.007 0.000 0.319 221 V C -0.526 175.462 176.094 -0.177 0.000 1.103 221 V CA -0.403 61.859 62.300 -0.064 0.000 1.016 221 V CB 2.408 34.328 31.823 0.162 0.000 1.090 221 V HN 0.658 nan 8.190 nan 0.000 0.449 222 S N 0.721 116.325 115.700 -0.160 0.000 2.568 222 S HA 0.779 5.245 4.470 -0.007 0.000 0.293 222 S C -0.621 173.909 174.600 -0.117 0.000 1.089 222 S CA -0.415 57.697 58.200 -0.146 0.000 0.945 222 S CB 1.941 65.048 63.200 -0.156 0.000 1.077 222 S HN 1.041 nan 8.310 nan 0.000 0.485 223 T N 0.201 114.701 114.554 -0.091 0.000 2.912 223 T HA 0.791 5.137 4.350 -0.007 0.000 0.288 223 T C -0.967 173.706 174.700 -0.044 0.000 1.030 223 T CA -0.776 61.270 62.100 -0.090 0.000 1.020 223 T CB 1.393 70.208 68.868 -0.088 0.000 1.056 223 T HN 0.407 nan 8.240 nan 0.000 0.480 224 L N 1.731 122.947 121.223 -0.012 0.000 2.595 224 L HA 0.722 5.058 4.340 -0.007 0.000 0.259 224 L C -0.807 176.083 176.870 0.034 0.000 1.033 224 L CA -0.269 54.573 54.840 0.003 0.000 0.901 224 L CB 0.821 42.891 42.059 0.017 0.000 1.151 224 L HN 1.116 nan 8.230 nan 0.000 0.453 225 A N 2.594 125.423 122.820 0.015 0.000 2.317 225 A HA 0.783 5.099 4.320 -0.007 0.000 0.327 225 A C -0.038 177.558 177.584 0.020 0.000 1.178 225 A CA -0.453 51.606 52.037 0.036 0.000 0.817 225 A CB 1.165 20.146 19.000 -0.032 0.000 1.189 225 A HN 0.571 nan 8.150 nan 0.000 0.489 226 S N 1.147 116.883 115.700 0.060 0.000 2.533 226 S HA 0.082 4.547 4.470 -0.007 0.000 0.282 226 S C 0.396 175.013 174.600 0.028 0.000 1.304 226 S CA 0.003 58.234 58.200 0.050 0.000 1.063 226 S CB 0.192 63.451 63.200 0.099 0.000 0.881 226 S HN 0.725 nan 8.310 nan 0.000 0.493 227 E N 1.997 122.197 120.200 0.000 0.000 2.498 227 E HA 0.361 4.707 4.350 -0.007 0.000 0.252 227 E C 0.585 177.190 176.600 0.009 0.000 1.025 227 E CA 0.344 56.739 56.400 -0.009 0.000 0.938 227 E CB -0.127 29.558 29.700 -0.025 0.000 0.947 227 E HN 0.782 nan 8.360 nan 0.000 0.478 228 G N 1.994 110.799 108.800 0.007 0.000 2.351 228 G HA2 -0.082 3.874 3.960 -0.007 0.000 0.279 228 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.279 228 G C 0.398 175.308 174.900 0.016 0.000 1.297 228 G CA -0.068 45.044 45.100 0.021 0.000 0.886 228 G HN 0.477 nan 8.290 nan 0.000 0.493 229 S N -0.668 115.053 115.700 0.035 0.000 2.336 229 S HA -0.109 4.357 4.470 -0.007 0.000 0.214 229 S C 2.068 176.695 174.600 0.046 0.000 1.032 229 S CA 2.078 60.294 58.200 0.027 0.000 1.001 229 S CB -0.884 62.335 63.200 0.032 0.000 0.953 229 S HN 1.148 nan 8.310 nan 0.000 0.430 230 Y N 3.426 123.722 120.300 -0.006 0.000 2.151 230 Y HA -0.082 4.464 4.550 -0.006 0.000 0.284 230 Y C 2.462 178.378 175.900 0.027 0.000 1.166 230 Y CA 1.287 59.404 58.100 0.028 0.000 1.163 230 Y CB -1.125 37.380 38.460 0.075 0.000 0.974 230 Y HN 0.288 nan 8.280 nan 0.000 0.511 231 G N -0.225 108.545 108.800 -0.051 0.000 2.464 231 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.214 231 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.214 231 G C 1.532 176.268 174.900 -0.274 0.000 1.218 231 G CA 0.925 45.942 45.100 -0.138 0.000 0.794 231 G HN 0.467 nan 8.290 nan 0.000 0.542 232 E N 0.520 120.619 120.200 -0.169 0.000 2.007 232 E HA -0.126 4.220 4.350 -0.007 0.000 0.194 232 E C 3.049 179.513 176.600 -0.225 0.000 0.999 232 E CA 1.634 57.937 56.400 -0.162 0.000 0.811 232 E CB -0.251 29.393 29.700 -0.093 0.000 0.762 232 E HN 0.428 nan 8.360 nan 0.000 0.450 233 K N 1.018 121.294 120.400 -0.206 0.000 2.209 233 K HA -0.079 4.236 4.320 -0.007 0.000 0.204 233 K C 2.113 178.534 176.600 -0.298 0.000 1.048 233 K CA 1.544 57.716 56.287 -0.192 0.000 0.940 233 K CB -1.273 31.150 32.500 -0.129 0.000 0.729 233 K HN 0.295 nan 8.250 nan 0.000 0.451 234 G N -0.157 108.317 108.800 -0.543 0.000 2.394 234 G HA2 -0.087 3.868 3.960 -0.007 0.000 0.214 234 G HA3 -0.087 3.868 3.960 -0.007 0.000 0.214 234 G C 1.731 176.069 174.900 -0.937 0.000 1.176 234 G CA 0.823 45.371 45.100 -0.920 0.000 0.786 234 G HN 0.322 nan 8.290 nan 0.000 0.533 235 V N 1.344 120.748 119.914 -0.850 0.000 2.490 235 V HA -0.053 4.063 4.120 -0.007 0.000 0.250 235 V C 3.289 179.306 176.094 -0.128 0.000 1.061 235 V CA 2.690 64.757 62.300 -0.389 0.000 1.064 235 V CB -0.350 31.324 31.823 -0.248 0.000 0.670 235 V HN 0.632 nan 8.190 nan 0.000 0.461 236 E N -0.266 119.840 120.200 -0.157 0.000 2.051 236 E HA -0.273 4.073 4.350 -0.007 0.000 0.192 236 E C 2.200 178.780 176.600 -0.032 0.000 0.991 236 E CA 1.874 58.233 56.400 -0.069 0.000 0.799 236 E CB -1.055 28.597 29.700 -0.080 0.000 0.748 236 E HN 0.791 nan 8.360 nan 0.000 0.449 237 S N 0.189 115.848 115.700 -0.068 0.000 2.359 237 S HA -0.170 4.295 4.470 -0.007 0.000 0.223 237 S C 1.926 176.545 174.600 0.032 0.000 1.039 237 S CA 1.385 59.574 58.200 -0.019 0.000 1.042 237 S CB -0.714 62.471 63.200 -0.026 0.000 0.915 237 S HN 0.589 nan 8.310 nan 0.000 0.439 238 F N 2.923 122.828 119.950 -0.074 0.000 2.065 238 F HA -0.254 4.269 4.527 -0.007 0.000 0.298 238 F C 2.549 178.348 175.800 -0.002 0.000 1.112 238 F CA 2.088 60.081 58.000 -0.012 0.000 1.212 238 F CB -1.172 37.839 39.000 0.018 0.000 0.975 238 F HN 0.160 nan 8.300 nan 0.000 0.476 239 T N -0.188 114.496 114.554 0.216 0.000 2.624 239 T HA -0.364 3.982 4.350 -0.007 0.000 0.268 239 T C 2.138 176.834 174.700 -0.008 0.000 1.041 239 T CA 2.475 64.641 62.100 0.110 0.000 1.159 239 T CB -1.253 67.668 68.868 0.087 0.000 0.863 239 T HN 0.554 nan 8.240 nan 0.000 0.434 240 Q N 0.538 120.329 119.800 -0.015 0.000 2.119 240 Q HA 0.107 4.443 4.340 -0.007 0.000 0.201 240 Q C 2.284 178.248 176.000 -0.059 0.000 0.972 240 Q CA 1.461 57.249 55.803 -0.026 0.000 0.847 240 Q CB -1.051 27.680 28.738 -0.011 0.000 0.903 240 Q HN 0.748 nan 8.270 nan 0.000 0.433 241 I N 0.627 121.136 120.570 -0.102 0.000 2.676 241 I HA -0.177 3.989 4.170 -0.007 0.000 0.259 241 I C 2.285 178.278 176.117 -0.207 0.000 1.194 241 I CA 1.108 62.327 61.300 -0.136 0.000 1.473 241 I CB 0.151 38.066 38.000 -0.143 0.000 1.096 241 I HN 0.305 nan 8.210 nan 0.000 0.443 242 S N 0.227 115.755 115.700 -0.286 0.000 2.377 242 S HA -0.115 4.351 4.470 -0.007 0.000 0.223 242 S C 2.009 176.551 174.600 -0.097 0.000 1.030 242 S CA 0.775 58.826 58.200 -0.249 0.000 0.970 242 S CB -0.097 62.940 63.200 -0.273 0.000 0.830 242 S HN 0.321 nan 8.310 nan 0.000 0.473 243 K N 1.277 121.640 120.400 -0.061 0.000 2.026 243 K HA -0.108 4.208 4.320 -0.007 0.000 0.208 243 K C 1.936 178.523 176.600 -0.022 0.000 1.048 243 K CA 1.348 57.621 56.287 -0.023 0.000 0.929 243 K CB -0.135 32.359 32.500 -0.010 0.000 0.713 243 K HN 0.381 nan 8.250 nan 0.000 0.439 244 E N -0.168 120.014 120.200 -0.031 0.000 2.150 244 E HA -0.137 4.209 4.350 -0.007 0.000 0.193 244 E C 1.572 178.160 176.600 -0.020 0.000 0.985 244 E CA 0.785 57.173 56.400 -0.020 0.000 0.814 244 E CB 0.078 29.767 29.700 -0.018 0.000 0.752 244 E HN 0.333 nan 8.360 nan 0.000 0.466 245 A N 0.482 123.282 122.820 -0.034 0.000 2.478 245 A HA 0.201 4.517 4.320 -0.007 0.000 0.210 245 A C 2.071 179.649 177.584 -0.011 0.000 1.728 245 A CA 1.014 53.036 52.037 -0.025 0.000 0.622 245 A CB -0.857 18.116 19.000 -0.044 0.000 1.231 245 A HN 0.300 nan 8.150 nan 0.000 0.497 246 G N -2.742 106.052 108.800 -0.009 0.000 2.848 246 G HA2 0.435 4.391 3.960 -0.007 0.000 0.213 246 G HA3 0.435 4.391 3.960 -0.007 0.000 0.213 246 G C 0.864 175.773 174.900 0.016 0.000 1.101 246 G CA 0.723 45.827 45.100 0.007 0.000 0.778 246 G HN 1.985 nan 8.290 nan 0.000 0.536 247 G N 0.740 109.547 108.800 0.011 0.000 2.545 247 G HA2 -0.073 3.883 3.960 -0.007 0.000 0.279 247 G HA3 -0.073 3.883 3.960 -0.007 0.000 0.279 247 G C 0.134 175.073 174.900 0.064 0.000 1.131 247 G CA -0.090 45.028 45.100 0.030 0.000 1.100 247 G HN 1.143 nan 8.290 nan 0.000 0.525 248 L N -1.223 120.045 121.223 0.076 0.000 2.395 248 L HA 0.545 4.881 4.340 -0.007 0.000 0.268 248 L C 1.395 178.376 176.870 0.185 0.000 1.223 248 L CA -1.066 53.861 54.840 0.145 0.000 1.093 248 L CB 0.115 42.277 42.059 0.173 0.000 1.349 248 L HN 0.238 nan 8.230 nan 0.000 0.427 249 C N 4.047 123.469 119.300 0.202 0.000 1.986 249 C HA -0.060 4.396 4.460 -0.007 0.000 0.404 249 C C 1.123 176.259 174.990 0.244 0.000 1.551 249 C CA 0.091 59.254 59.018 0.241 0.000 1.457 249 C CB -1.247 26.668 27.740 0.291 0.000 2.639 249 C HN 0.678 nan 8.230 nan 0.000 0.590 250 I N 6.071 126.734 120.570 0.154 0.000 2.396 250 I HA 0.173 4.339 4.170 -0.007 0.000 0.289 250 I C 1.265 177.381 176.117 -0.001 0.000 1.056 250 I CA -0.055 61.283 61.300 0.064 0.000 1.365 250 I CB 0.911 38.970 38.000 0.099 0.000 1.407 250 I HN 0.902 nan 8.210 nan 0.000 0.509 251 A N 5.434 128.112 122.820 -0.238 0.000 1.821 251 A HA 0.003 4.319 4.320 -0.007 0.000 0.215 251 A C 1.147 178.690 177.584 -0.068 0.000 1.214 251 A CA 1.837 53.735 52.037 -0.232 0.000 0.608 251 A CB -0.522 18.129 19.000 -0.581 0.000 0.862 251 A HN 0.720 nan 8.150 nan 0.000 0.448 252 Q N -1.505 118.241 119.800 -0.090 0.000 2.399 252 Q HA 0.644 4.980 4.340 -0.007 0.000 0.276 252 Q C -0.443 175.533 176.000 -0.039 0.000 1.098 252 Q CA -0.118 55.661 55.803 -0.041 0.000 0.827 252 Q CB 1.417 30.135 28.738 -0.033 0.000 1.386 252 Q HN 0.939 nan 8.270 nan 0.000 0.443 253 S N 0.790 116.475 115.700 -0.024 0.000 2.406 253 S HA 0.499 4.965 4.470 -0.007 0.000 0.224 253 S C -0.900 173.682 174.600 -0.031 0.000 1.426 253 S CA -0.312 57.872 58.200 -0.026 0.000 1.179 253 S CB -0.244 62.949 63.200 -0.013 0.000 1.042 253 S HN 0.750 nan 8.310 nan 0.000 0.479 254 V N 6.732 126.623 119.914 -0.038 0.000 2.455 254 V HA 0.385 4.501 4.120 -0.007 0.000 0.273 254 V C 0.587 176.653 176.094 -0.048 0.000 1.045 254 V CA -0.404 61.870 62.300 -0.044 0.000 0.976 254 V CB 0.391 32.185 31.823 -0.048 0.000 0.993 254 V HN 0.743 nan 8.190 nan 0.000 0.475 255 R N 4.681 125.148 120.500 -0.055 0.000 2.239 255 R HA 0.627 4.963 4.340 -0.007 0.000 0.332 255 R C -0.831 175.420 176.300 -0.082 0.000 0.988 255 R CA -0.677 55.389 56.100 -0.057 0.000 0.859 255 R CB 1.195 31.465 30.300 -0.049 0.000 1.148 255 R HN 0.590 nan 8.270 nan 0.000 0.482 256 I N 4.336 124.850 120.570 -0.093 0.000 2.315 256 I HA 0.350 4.516 4.170 -0.007 0.000 0.291 256 I C -2.510 173.534 176.117 -0.122 0.000 1.006 256 I CA -2.548 58.655 61.300 -0.161 0.000 1.265 256 I CB 1.121 38.990 38.000 -0.219 0.000 1.387 256 I HN 0.524 nan 8.210 nan 0.000 0.475 265 I N 1.719 122.361 120.570 0.120 0.000 2.252 265 I HA -0.008 4.158 4.170 -0.007 0.000 0.245 265 I C 2.386 178.542 176.117 0.065 0.000 1.102 265 I CA 1.296 62.641 61.300 0.075 0.000 1.385 265 I CB -0.338 37.689 38.000 0.045 0.000 1.064 265 I HN 0.122 nan 8.210 nan 0.000 0.414 266 D N 0.744 121.173 120.400 0.048 0.000 2.144 266 D HA -0.122 4.514 4.640 -0.007 0.000 0.200 266 D C 2.164 178.404 176.300 -0.099 0.000 0.978 266 D CA 1.377 55.342 54.000 -0.058 0.000 0.833 266 D CB 0.016 40.726 40.800 -0.151 0.000 0.961 266 D HN 0.277 nan 8.370 nan 0.000 0.470 267 F N 1.298 121.234 119.950 -0.024 0.000 2.234 267 F HA -0.102 4.421 4.527 -0.007 0.000 0.299 267 F C 2.347 178.139 175.800 -0.014 0.000 1.087 267 F CA 0.801 58.782 58.000 -0.033 0.000 1.340 267 F CB -0.007 38.961 39.000 -0.054 0.000 1.031 267 F HN -0.119 nan 8.300 nan 0.000 0.500 268 D N -0.430 120.072 120.400 0.169 0.000 2.224 268 D HA -0.117 4.519 4.640 -0.007 0.000 0.205 268 D C 2.315 178.660 176.300 0.074 0.000 0.965 268 D CA 0.614 54.681 54.000 0.111 0.000 0.852 268 D CB -0.130 40.722 40.800 0.087 0.000 0.947 268 D HN 0.245 nan 8.370 nan 0.000 0.494 269 R N 0.202 120.726 120.500 0.041 0.000 2.148 269 R HA -0.057 4.279 4.340 -0.007 0.000 0.223 269 R C 2.238 178.542 176.300 0.007 0.000 1.088 269 R CA 0.277 56.386 56.100 0.015 0.000 0.985 269 R CB 0.006 30.299 30.300 -0.012 0.000 0.880 269 R HN 0.080 nan 8.270 nan 0.000 0.451 270 I N 0.855 121.420 120.570 -0.009 0.000 2.179 270 I HA -0.295 3.871 4.170 -0.007 0.000 0.242 270 I C 1.914 178.048 176.117 0.029 0.000 1.088 270 I CA 1.111 62.398 61.300 -0.022 0.000 1.357 270 I CB -0.101 37.858 38.000 -0.068 0.000 1.051 270 I HN 0.121 nan 8.210 nan 0.000 0.409 271 I N 0.254 120.871 120.570 0.080 0.000 2.394 271 I HA -0.254 3.912 4.170 -0.007 0.000 0.251 271 I C 2.362 178.580 176.117 0.168 0.000 1.136 271 I CA 1.308 62.697 61.300 0.149 0.000 1.425 271 I CB -1.481 36.649 38.000 0.217 0.000 1.079 271 I HN 0.317 nan 8.210 nan 0.000 0.425 272 K N 1.296 121.759 120.400 0.104 0.000 2.097 272 K HA -0.202 4.114 4.320 -0.007 0.000 0.205 272 K C 2.141 178.781 176.600 0.067 0.000 1.050 272 K CA 1.877 58.211 56.287 0.078 0.000 0.938 272 K CB 0.097 32.627 32.500 0.049 0.000 0.718 272 K HN 0.470 nan 8.250 nan 0.000 0.442 273 Q N 0.622 120.452 119.800 0.050 0.000 2.311 273 Q HA -0.005 4.331 4.340 -0.007 0.000 0.203 273 Q C 1.936 177.966 176.000 0.050 0.000 0.954 273 Q CA 0.801 56.624 55.803 0.034 0.000 0.885 273 Q CB -0.287 28.455 28.738 0.007 0.000 0.963 273 Q HN 0.190 nan 8.270 nan 0.000 0.471 274 L N -0.341 120.930 121.223 0.080 0.000 2.162 274 L HA 0.165 4.501 4.340 -0.007 0.000 0.205 274 L C 2.235 179.242 176.870 0.227 0.000 1.086 274 L CA 1.199 56.105 54.840 0.110 0.000 0.778 274 L CB -0.654 41.422 42.059 0.030 0.000 0.928 274 L HN 0.482 nan 8.230 nan 0.000 0.446 275 L N -0.596 120.782 121.223 0.258 0.000 2.551 275 L HA -0.150 4.186 4.340 -0.007 0.000 0.228 275 L C 1.644 178.562 176.870 0.081 0.000 1.153 275 L CA 0.254 55.197 54.840 0.171 0.000 0.851 275 L CB -0.320 41.789 42.059 0.082 0.000 0.959 275 L HN 0.192 nan 8.230 nan 0.000 0.451 276 D N -0.343 120.104 120.400 0.079 0.000 2.218 276 D HA -0.107 4.529 4.640 -0.007 0.000 0.204 276 D C 0.918 177.255 176.300 0.061 0.000 0.976 276 D CA 1.149 55.181 54.000 0.053 0.000 0.853 276 D CB 0.217 41.044 40.800 0.044 0.000 0.939 276 D HN 0.232 nan 8.370 nan 0.000 0.481 277 T N -2.196 112.403 114.554 0.076 0.000 3.332 277 T HA 0.288 4.634 4.350 -0.007 0.000 0.385 277 T C -2.105 172.659 174.700 0.107 0.000 1.695 277 T CA -1.560 60.596 62.100 0.093 0.000 1.397 277 T CB 1.474 70.370 68.868 0.047 0.000 1.100 277 T HN -0.094 nan 8.240 nan 0.000 0.669 278 P HA -0.056 nan 4.420 nan 0.000 0.226 278 P C 0.974 178.346 177.300 0.120 0.000 1.153 278 P CA 0.604 63.770 63.100 0.111 0.000 0.777 278 P CB 0.212 31.933 31.700 0.034 0.000 0.794 279 N N 0.609 119.393 118.700 0.140 0.000 2.244 279 N HA -0.068 4.668 4.740 -0.007 0.000 0.183 279 N C 0.939 176.543 175.510 0.156 0.000 1.016 279 N CA 0.906 54.063 53.050 0.178 0.000 0.866 279 N CB -0.628 38.029 38.487 0.283 0.000 0.980 279 N HN 0.224 nan 8.380 nan 0.000 0.430 280 S N 2.915 118.630 115.700 0.025 0.000 3.716 280 S HA 0.089 4.555 4.470 -0.007 0.000 0.254 280 S C 1.449 175.920 174.600 -0.214 0.000 1.209 280 S CA -0.705 57.358 58.200 -0.228 0.000 1.026 280 S CB -0.065 62.914 63.200 -0.367 0.000 1.625 280 S HN 0.268 nan 8.310 nan 0.000 0.500 281 R N 2.275 122.581 120.500 -0.322 0.000 2.080 281 R HA -0.006 4.330 4.340 -0.007 0.000 0.236 281 R C 0.894 176.845 176.300 -0.582 0.000 1.137 281 R CA 1.289 57.065 56.100 -0.540 0.000 0.943 281 R CB -0.911 29.013 30.300 -0.626 0.000 0.846 281 R HN 0.628 nan 8.270 nan 0.000 0.431 282 A N 1.991 124.427 122.820 -0.640 0.000 2.290 282 A HA 0.518 4.834 4.320 -0.007 0.000 0.310 282 A C -0.547 176.863 177.584 -0.290 0.000 1.202 282 A CA -0.648 51.039 52.037 -0.584 0.000 0.837 282 A CB 1.550 20.058 19.000 -0.819 0.000 1.139 282 A HN 0.115 nan 8.150 nan 0.000 0.509 283 V N 3.974 123.769 119.914 -0.198 0.000 2.334 283 V HA 0.222 4.338 4.120 -0.007 0.000 0.281 283 V C -0.041 176.094 176.094 0.067 0.000 1.016 283 V CA -0.561 61.700 62.300 -0.065 0.000 0.832 283 V CB 1.332 33.127 31.823 -0.047 0.000 0.999 283 V HN 0.623 nan 8.190 nan 0.000 0.439 284 V N 7.237 127.120 119.914 -0.052 0.000 2.427 284 V HA 0.324 4.440 4.120 -0.007 0.000 0.268 284 V C 0.010 176.099 176.094 -0.009 0.000 1.046 284 V CA 0.101 62.337 62.300 -0.107 0.000 0.970 284 V CB 0.836 32.355 31.823 -0.506 0.000 1.001 284 V HN 0.679 nan 8.190 nan 0.000 0.476 285 I N 5.344 125.953 120.570 0.065 0.000 2.404 285 I HA 0.442 4.608 4.170 -0.007 0.000 0.293 285 I C -0.473 175.652 176.117 0.013 0.000 0.992 285 I CA -0.025 61.332 61.300 0.095 0.000 1.149 285 I CB 1.383 39.477 38.000 0.157 0.000 1.315 285 I HN 0.371 nan 8.210 nan 0.000 0.446 286 F N 5.091 125.028 119.950 -0.021 0.000 2.523 286 F HA 0.651 5.174 4.527 -0.007 0.000 0.322 286 F C 0.389 176.212 175.800 0.038 0.000 1.361 286 F CA -0.294 57.679 58.000 -0.044 0.000 1.151 286 F CB 0.826 39.684 39.000 -0.238 0.000 1.391 286 F HN 0.540 nan 8.300 nan 0.000 0.566 287 A N 1.596 124.523 122.820 0.179 0.000 2.337 287 A HA 0.515 4.831 4.320 -0.007 0.000 0.331 287 A C -0.104 177.556 177.584 0.127 0.000 1.137 287 A CA -0.878 51.235 52.037 0.127 0.000 0.807 287 A CB 0.787 19.796 19.000 0.016 0.000 1.250 287 A HN 0.531 nan 8.150 nan 0.000 0.468 288 N N 1.358 120.114 118.700 0.093 0.000 2.371 288 N HA -0.071 4.665 4.740 -0.007 0.000 0.243 288 N C 0.047 175.523 175.510 -0.056 0.000 1.287 288 N CA 0.355 53.422 53.050 0.029 0.000 0.911 288 N CB 0.673 39.176 38.487 0.028 0.000 1.142 288 N HN 0.759 nan 8.380 nan 0.000 0.451 289 D N 1.054 121.403 120.400 -0.086 0.000 2.116 289 D HA -0.262 4.374 4.640 -0.007 0.000 0.193 289 D C 0.812 177.002 176.300 -0.182 0.000 0.998 289 D CA 1.851 55.769 54.000 -0.138 0.000 0.836 289 D CB -0.357 40.372 40.800 -0.118 0.000 0.951 289 D HN 0.660 nan 8.370 nan 0.000 0.449 290 E N 0.605 120.717 120.200 -0.146 0.000 2.152 290 E HA -0.082 4.264 4.350 -0.007 0.000 0.192 290 E C 1.872 178.338 176.600 -0.223 0.000 0.983 290 E CA 0.677 56.971 56.400 -0.176 0.000 0.818 290 E CB -0.123 29.498 29.700 -0.132 0.000 0.758 290 E HN 0.308 nan 8.360 nan 0.000 0.467 291 D N 0.259 120.577 120.400 -0.136 0.000 2.149 291 D HA -0.154 4.482 4.640 -0.007 0.000 0.198 291 D C 1.781 177.963 176.300 -0.195 0.000 0.990 291 D CA 0.889 54.853 54.000 -0.061 0.000 0.839 291 D CB 0.077 40.917 40.800 0.067 0.000 0.948 291 D HN 0.167 nan 8.370 nan 0.000 0.460 292 I N 1.301 121.679 120.570 -0.320 0.000 2.179 292 I HA -0.264 3.902 4.170 -0.007 0.000 0.242 292 I C 2.891 178.638 176.117 -0.617 0.000 1.088 292 I CA 1.817 62.786 61.300 -0.552 0.000 1.357 292 I CB -0.234 37.292 38.000 -0.789 0.000 1.051 292 I HN -0.047 nan 8.210 nan 0.000 0.409 293 K N -0.172 119.919 120.400 -0.514 0.000 2.097 293 K HA -0.161 4.155 4.320 -0.007 0.000 0.206 293 K C 1.923 178.177 176.600 -0.577 0.000 1.049 293 K CA 1.404 57.403 56.287 -0.480 0.000 0.933 293 K CB -0.821 31.513 32.500 -0.278 0.000 0.717 293 K HN 0.422 nan 8.250 nan 0.000 0.442 294 Q N -1.215 118.219 119.800 -0.610 0.000 2.389 294 Q HA 0.162 4.498 4.340 -0.007 0.000 0.204 294 Q C 1.914 177.466 176.000 -0.747 0.000 0.944 294 Q CA 0.667 55.938 55.803 -0.887 0.000 0.908 294 Q CB 0.127 27.918 28.738 -1.577 0.000 1.002 294 Q HN 0.586 nan 8.270 nan 0.000 0.493 295 I N 0.105 120.419 120.570 -0.427 0.000 2.480 295 I HA -0.173 3.993 4.170 -0.007 0.000 0.251 295 I C 1.998 177.958 176.117 -0.261 0.000 1.124 295 I CA 0.561 61.758 61.300 -0.172 0.000 1.444 295 I CB 0.113 38.008 38.000 -0.174 0.000 1.098 295 I HN 0.071 nan 8.210 nan 0.000 0.428 296 L N -0.077 120.860 121.223 -0.477 0.000 1.994 296 L HA -0.200 4.136 4.340 -0.007 0.000 0.208 296 L C 2.696 179.363 176.870 -0.338 0.000 1.071 296 L CA 1.518 56.102 54.840 -0.426 0.000 0.745 296 L CB -0.839 40.849 42.059 -0.618 0.000 0.892 296 L HN 0.232 nan 8.230 nan 0.000 0.431 297 A N -0.101 122.374 122.820 -0.575 0.000 1.940 297 A HA -0.215 4.101 4.320 -0.007 0.000 0.219 297 A C 2.492 180.024 177.584 -0.086 0.000 1.176 297 A CA 1.844 53.706 52.037 -0.293 0.000 0.631 297 A CB -0.759 18.092 19.000 -0.247 0.000 0.814 297 A HN 0.435 nan 8.150 nan 0.000 0.446 298 A N -0.389 122.379 122.820 -0.086 0.000 1.933 298 A HA 0.194 4.510 4.320 -0.007 0.000 0.218 298 A C 2.440 180.090 177.584 0.109 0.000 1.175 298 A CA 1.987 54.047 52.037 0.039 0.000 0.628 298 A CB -0.808 18.254 19.000 0.103 0.000 0.814 298 A HN 1.029 nan 8.150 nan 0.000 0.444 299 A N 0.147 123.056 122.820 0.149 0.000 1.970 299 A HA -0.052 4.264 4.320 -0.007 0.000 0.216 299 A C 2.134 179.860 177.584 0.238 0.000 1.170 299 A CA 1.623 53.838 52.037 0.297 0.000 0.645 299 A CB -0.334 18.979 19.000 0.522 0.000 0.816 299 A HN 0.527 nan 8.150 nan 0.000 0.447 300 K N 0.166 120.668 120.400 0.171 0.000 2.097 300 K HA -0.099 4.217 4.320 -0.007 0.000 0.205 300 K C 1.940 178.605 176.600 0.109 0.000 1.050 300 K CA 1.338 57.713 56.287 0.147 0.000 0.938 300 K CB -0.383 32.208 32.500 0.151 0.000 0.718 300 K HN 0.392 nan 8.250 nan 0.000 0.442 301 R N 0.215 120.770 120.500 0.092 0.000 2.096 301 R HA -0.029 4.307 4.340 -0.007 0.000 0.235 301 R C 2.071 178.414 176.300 0.071 0.000 1.127 301 R CA 1.245 57.388 56.100 0.072 0.000 0.968 301 R CB -0.287 30.049 30.300 0.061 0.000 0.861 301 R HN 0.338 nan 8.270 nan 0.000 0.440 302 A N 0.791 123.668 122.820 0.094 0.000 2.252 302 A HA -0.064 4.252 4.320 -0.007 0.000 0.207 302 A C 0.188 177.807 177.584 0.058 0.000 1.194 302 A CA 0.394 52.482 52.037 0.084 0.000 0.809 302 A CB -0.051 19.028 19.000 0.131 0.000 0.814 302 A HN 0.373 nan 8.150 nan 0.000 0.482 303 D N -1.894 118.544 120.400 0.063 0.000 2.751 303 D HA -0.160 4.476 4.640 -0.007 0.000 0.233 303 D C 0.305 176.621 176.300 0.026 0.000 1.149 303 D CA 1.041 55.067 54.000 0.043 0.000 0.682 303 D CB -0.953 39.858 40.800 0.018 0.000 1.068 303 D HN 0.477 nan 8.370 nan 0.000 0.429 304 Q N -0.449 119.387 119.800 0.061 0.000 2.268 304 Q HA 0.299 4.635 4.340 -0.007 0.000 0.289 304 Q C -0.475 175.573 176.000 0.080 0.000 0.893 304 Q CA -0.282 55.529 55.803 0.014 0.000 1.057 304 Q CB 0.614 29.363 28.738 0.018 0.000 1.173 304 Q HN 0.169 nan 8.270 nan 0.000 0.449 305 V N 0.337 120.306 119.914 0.091 0.000 2.485 305 V HA 0.232 4.348 4.120 -0.007 0.000 0.287 305 V C 1.499 177.649 176.094 0.093 0.000 1.022 305 V CA 0.959 63.333 62.300 0.123 0.000 1.067 305 V CB 0.411 32.300 31.823 0.110 0.000 0.967 305 V HN 0.730 nan 8.190 nan 0.000 0.479 306 G N 3.505 112.375 108.800 0.116 0.000 2.155 306 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.257 306 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.257 306 G C 0.688 175.570 174.900 -0.030 0.000 0.983 306 G CA 1.070 46.214 45.100 0.074 0.000 0.676 306 G HN 1.112 nan 8.290 nan 0.000 0.528 307 H N -0.607 118.349 119.070 -0.190 0.000 2.329 307 H HA 0.405 4.957 4.556 -0.007 0.000 0.306 307 H C 1.235 176.281 175.328 -0.470 0.000 1.062 307 H CA 0.760 56.587 56.048 -0.369 0.000 1.364 307 H CB -0.087 29.361 29.762 -0.524 0.000 1.409 307 H HN 0.365 nan 8.280 nan 0.000 0.519 308 F N 0.984 120.642 119.950 -0.486 0.000 2.459 308 F HA 0.205 4.728 4.527 -0.007 0.000 0.346 308 F C 0.032 175.327 175.800 -0.842 0.000 1.128 308 F CA -0.432 57.060 58.000 -0.846 0.000 1.268 308 F CB 0.811 39.069 39.000 -1.236 0.000 1.161 308 F HN 0.064 nan 8.300 nan 0.000 0.583 309 L N 3.320 124.203 121.223 -0.567 0.000 2.435 309 L HA 0.261 4.597 4.340 -0.007 0.000 0.253 309 L C -1.198 175.581 176.870 -0.151 0.000 1.087 309 L CA -0.580 54.044 54.840 -0.360 0.000 0.950 309 L CB -0.019 41.676 42.059 -0.607 0.000 1.304 309 L HN 0.599 nan 8.230 nan 0.000 0.453 310 W N 2.564 123.973 121.300 0.182 0.000 2.322 310 W HA 0.242 4.898 4.660 -0.006 0.000 0.328 310 W C 0.034 176.610 176.519 0.095 0.000 1.395 310 W CA -0.528 56.907 57.345 0.150 0.000 1.267 310 W CB 0.574 30.186 29.460 0.253 0.000 1.259 310 W HN 0.100 nan 8.180 nan 0.000 0.560 311 V N 4.598 124.698 119.914 0.310 0.000 2.326 311 V HA 0.517 4.633 4.120 -0.007 0.000 0.281 311 V C 0.556 176.692 176.094 0.070 0.000 1.015 311 V CA -0.771 61.625 62.300 0.159 0.000 0.823 311 V CB 0.841 32.779 31.823 0.192 0.000 1.009 311 V HN 0.667 nan 8.190 nan 0.000 0.436 312 G N 3.155 111.915 108.800 -0.067 0.000 2.367 312 G HA2 0.551 4.507 3.960 -0.007 0.000 0.314 312 G HA3 0.551 4.507 3.960 -0.007 0.000 0.314 312 G C 0.318 175.141 174.900 -0.129 0.000 1.130 312 G CA 0.048 45.159 45.100 0.018 0.000 0.864 312 G HN 0.792 nan 8.290 nan 0.000 0.486 313 S N 0.257 115.811 115.700 -0.243 0.000 2.596 313 S HA 0.108 4.574 4.470 -0.007 0.000 0.262 313 S C 1.363 175.878 174.600 -0.143 0.000 1.218 313 S CA 0.459 58.379 58.200 -0.467 0.000 0.998 313 S CB 0.928 63.407 63.200 -1.202 0.000 1.060 313 S HN 0.719 nan 8.310 nan 0.000 0.552 314 D N 0.040 120.390 120.400 -0.084 0.000 2.348 314 D HA -0.115 4.520 4.640 -0.007 0.000 0.216 314 D C 1.811 178.141 176.300 0.050 0.000 0.970 314 D CA 1.165 55.180 54.000 0.024 0.000 0.889 314 D CB -0.531 40.311 40.800 0.071 0.000 0.912 314 D HN 0.554 nan 8.370 nan 0.000 0.524 315 S N -1.081 114.656 115.700 0.061 0.000 2.423 315 S HA -0.112 4.354 4.470 -0.007 0.000 0.231 315 S C 1.769 176.416 174.600 0.079 0.000 1.014 315 S CA 0.098 58.305 58.200 0.012 0.000 0.965 315 S CB -0.731 62.503 63.200 0.056 0.000 0.785 315 S HN 0.453 nan 8.310 nan 0.000 0.495 316 W N 3.167 124.418 121.300 -0.081 0.000 2.619 316 W HA 0.370 5.026 4.660 -0.007 0.000 0.309 316 W C 1.534 177.990 176.519 -0.106 0.000 1.126 316 W CA 0.951 58.248 57.345 -0.080 0.000 1.472 316 W CB -0.994 28.428 29.460 -0.064 0.000 1.164 316 W HN 0.509 nan 8.180 nan 0.000 0.503 317 G N 0.429 109.351 108.800 0.203 0.000 2.582 317 G HA2 -0.315 3.640 3.960 -0.007 0.000 0.288 317 G HA3 -0.315 3.640 3.960 -0.007 0.000 0.288 317 G C 0.234 174.941 174.900 -0.323 0.000 1.247 317 G CA 1.317 46.417 45.100 -0.000 0.000 0.972 317 G HN 0.824 nan 8.290 nan 0.000 0.557 318 S N -0.180 115.193 115.700 -0.546 0.000 2.577 318 S HA 0.554 5.020 4.470 -0.007 0.000 0.239 318 S C 0.025 174.191 174.600 -0.724 0.000 1.236 318 S CA 0.388 57.811 58.200 -1.295 0.000 1.233 318 S CB 1.008 63.462 63.200 -1.244 0.000 0.908 318 S HN 0.690 nan 8.310 nan 0.000 0.493 319 K N 1.623 121.838 120.400 -0.309 0.000 2.234 319 K HA 0.544 4.860 4.320 -0.007 0.000 0.277 319 K C 0.319 177.087 176.600 0.281 0.000 1.038 319 K CA -0.697 55.604 56.287 0.023 0.000 0.888 319 K CB 0.431 32.942 32.500 0.018 0.000 1.091 319 K HN 0.324 nan 8.250 nan 0.000 0.467 320 I N 2.117 122.856 120.570 0.282 0.000 3.728 320 I HA 0.025 4.191 4.170 -0.007 0.000 0.307 320 I C 1.313 177.581 176.117 0.252 0.000 1.276 320 I CA -0.096 61.404 61.300 0.334 0.000 1.285 320 I CB -0.151 38.050 38.000 0.334 0.000 1.038 320 I HN 0.555 nan 8.210 nan 0.000 0.445 321 N N 2.242 121.001 118.700 0.099 0.000 2.142 321 N HA -0.048 4.688 4.740 -0.007 0.000 0.186 321 N C -0.681 174.788 175.510 -0.069 0.000 1.023 321 N CA 1.412 54.426 53.050 -0.060 0.000 0.852 321 N CB -0.966 37.448 38.487 -0.122 0.000 0.998 321 N HN 0.304 nan 8.380 nan 0.000 0.424 322 P HA 0.053 nan 4.420 nan 0.000 0.253 322 P C 0.755 178.014 177.300 -0.069 0.000 1.281 322 P CA 0.501 63.502 63.100 -0.166 0.000 0.792 322 P CB 0.243 31.695 31.700 -0.413 0.000 1.193 323 L N -1.460 119.781 121.223 0.031 0.000 2.858 323 L HA 0.196 4.532 4.340 -0.007 0.000 0.251 323 L C 0.325 177.203 176.870 0.014 0.000 1.149 323 L CA -0.052 54.778 54.840 -0.017 0.000 0.955 323 L CB -0.665 41.295 42.059 -0.165 0.000 1.289 323 L HN 0.049 nan 8.230 nan 0.000 0.542 324 H N 0.886 119.883 119.070 -0.122 0.000 2.929 324 H HA 0.075 4.627 4.556 -0.007 0.000 0.317 324 H C 0.777 175.859 175.328 -0.411 0.000 1.031 324 H CA 0.629 56.566 56.048 -0.185 0.000 1.466 324 H CB 0.649 30.320 29.762 -0.151 0.000 1.482 324 H HN 0.096 nan 8.280 nan 0.000 0.561 325 Q N 0.542 120.191 119.800 -0.252 0.000 2.204 325 Q HA -0.285 4.051 4.340 -0.007 0.000 0.158 325 Q C 0.233 176.086 176.000 -0.245 0.000 0.604 325 Q CA 1.761 57.395 55.803 -0.282 0.000 1.414 325 Q CB -0.909 27.621 28.738 -0.346 0.000 1.448 325 Q HN 0.780 nan 8.270 nan 0.000 0.905 326 H N 0.153 119.208 119.070 -0.025 0.000 2.568 326 H HA 0.149 4.700 4.556 -0.007 0.000 0.302 326 H C 1.042 176.354 175.328 -0.027 0.000 1.065 326 H CA 0.436 56.465 56.048 -0.031 0.000 1.140 326 H CB 0.260 29.970 29.762 -0.086 0.000 1.474 326 H HN 0.411 nan 8.280 nan 0.000 0.545 327 E N 0.543 120.777 120.200 0.058 0.000 2.106 327 E HA -0.128 4.218 4.350 -0.007 0.000 0.192 327 E C 0.736 177.433 176.600 0.161 0.000 0.984 327 E CA 1.134 57.583 56.400 0.082 0.000 0.806 327 E CB 0.204 29.973 29.700 0.115 0.000 0.750 327 E HN 0.513 nan 8.360 nan 0.000 0.458 328 D N 0.999 121.489 120.400 0.150 0.000 2.123 328 D HA -0.111 4.525 4.640 -0.007 0.000 0.200 328 D C 2.081 178.508 176.300 0.211 0.000 0.976 328 D CA 0.950 55.048 54.000 0.164 0.000 0.831 328 D CB -0.216 40.660 40.800 0.128 0.000 0.974 328 D HN 0.246 nan 8.370 nan 0.000 0.469 329 I N 0.061 120.773 120.570 0.238 0.000 2.353 329 I HA -0.027 4.139 4.170 -0.007 0.000 0.248 329 I C 2.230 178.625 176.117 0.463 0.000 1.119 329 I CA 1.032 62.533 61.300 0.334 0.000 1.417 329 I CB -0.540 37.669 38.000 0.348 0.000 1.078 329 I HN -0.097 nan 8.210 nan 0.000 0.421 330 A N 0.107 123.143 122.820 0.359 0.000 2.119 330 A HA -0.033 4.283 4.320 -0.007 0.000 0.217 330 A C 1.243 179.066 177.584 0.397 0.000 1.153 330 A CA 0.202 52.479 52.037 0.400 0.000 0.692 330 A CB -0.589 18.497 19.000 0.143 0.000 0.799 330 A HN 0.398 nan 8.150 nan 0.000 0.458 331 E N -0.204 120.207 120.200 0.352 0.000 2.820 331 E HA 0.096 4.442 4.350 -0.007 0.000 0.251 331 E C 1.215 178.013 176.600 0.329 0.000 0.944 331 E CA 1.229 57.840 56.400 0.352 0.000 0.955 331 E CB -0.089 29.776 29.700 0.274 0.000 0.904 331 E HN 0.755 nan 8.360 nan 0.000 0.513 332 G N 2.671 111.607 108.800 0.227 0.000 2.176 332 G HA2 -0.315 3.640 3.960 -0.007 0.000 0.253 332 G HA3 -0.315 3.640 3.960 -0.007 0.000 0.253 332 G C 0.398 175.355 174.900 0.096 0.000 0.979 332 G CA 0.185 45.325 45.100 0.067 0.000 0.641 332 G HN 0.839 nan 8.290 nan 0.000 0.530 333 A N -0.169 122.782 122.820 0.218 0.000 2.511 333 A HA 0.589 4.905 4.320 -0.007 0.000 0.242 333 A C 0.511 178.060 177.584 -0.058 0.000 1.069 333 A CA 0.450 52.575 52.037 0.147 0.000 0.763 333 A CB 0.218 19.233 19.000 0.026 0.000 1.001 333 A HN 0.830 nan 8.150 nan 0.000 0.498 334 I N 2.109 122.656 120.570 -0.037 0.000 2.353 334 I HA 0.423 4.589 4.170 -0.007 0.000 0.293 334 I C 0.677 176.676 176.117 -0.197 0.000 0.992 334 I CA 0.146 61.410 61.300 -0.060 0.000 1.268 334 I CB 1.895 39.931 38.000 0.060 0.000 1.387 334 I HN 0.798 nan 8.210 nan 0.000 0.478 335 T N 4.066 118.525 114.554 -0.158 0.000 2.900 335 T HA 0.699 5.045 4.350 -0.007 0.000 0.295 335 T C -0.715 173.953 174.700 -0.054 0.000 1.044 335 T CA -0.677 61.308 62.100 -0.192 0.000 0.995 335 T CB 1.613 70.277 68.868 -0.340 0.000 1.072 335 T HN 0.229 nan 8.240 nan 0.000 0.473 336 I N 2.486 122.998 120.570 -0.096 0.000 2.359 336 I HA 0.413 4.578 4.170 -0.007 0.000 0.284 336 I C -0.197 175.904 176.117 -0.026 0.000 1.018 336 I CA -0.319 60.911 61.300 -0.118 0.000 1.173 336 I CB 1.712 39.505 38.000 -0.345 0.000 1.326 336 I HN 0.638 nan 8.210 nan 0.000 0.462 337 Q N 8.391 128.275 119.800 0.140 0.000 2.307 337 Q HA 0.519 4.855 4.340 -0.007 0.000 0.262 337 Q C -2.510 173.707 176.000 0.361 0.000 0.961 337 Q CA -1.975 53.968 55.803 0.234 0.000 0.882 337 Q CB 1.751 30.668 28.738 0.300 0.000 1.264 337 Q HN 0.222 nan 8.270 nan 0.000 0.446 338 P HA -0.072 nan 4.420 nan 0.000 0.265 338 P C -1.062 176.431 177.300 0.322 0.000 1.187 338 P CA 0.203 63.606 63.100 0.506 0.000 0.766 338 P CB 0.427 32.423 31.700 0.494 0.000 0.820 339 K N 4.022 124.554 120.400 0.221 0.000 2.319 339 K HA -0.009 4.307 4.320 -0.007 0.000 0.277 339 K C 0.654 177.302 176.600 0.080 0.000 1.111 339 K CA 0.579 56.943 56.287 0.129 0.000 1.093 339 K CB -0.213 32.329 32.500 0.070 0.000 0.910 339 K HN 0.498 nan 8.250 nan 0.000 0.452 340 R N 0.626 121.156 120.500 0.050 0.000 2.795 340 R HA 0.784 5.120 4.340 -0.007 0.000 0.275 340 R C -1.458 174.810 176.300 -0.054 0.000 0.981 340 R CA -1.017 55.035 56.100 -0.081 0.000 0.917 340 R CB 1.766 32.020 30.300 -0.077 0.000 1.202 340 R HN 0.350 nan 8.270 nan 0.000 0.469 341 A N 0.940 123.694 122.820 -0.110 0.000 2.566 341 A HA 0.655 4.971 4.320 -0.007 0.000 0.292 341 A C -0.964 176.568 177.584 -0.086 0.000 1.112 341 A CA -0.916 51.084 52.037 -0.062 0.000 0.707 341 A CB 2.101 21.078 19.000 -0.038 0.000 1.302 341 A HN 0.692 nan 8.150 nan 0.000 0.409 342 T N 1.202 115.730 114.554 -0.043 0.000 2.817 342 T HA 0.424 4.770 4.350 -0.007 0.000 0.293 342 T C 0.044 174.733 174.700 -0.019 0.000 0.964 342 T CA -0.195 61.884 62.100 -0.035 0.000 1.085 342 T CB 0.915 69.783 68.868 -0.001 0.000 0.921 342 T HN 0.484 nan 8.240 nan 0.000 0.502 343 V N 3.881 123.777 119.914 -0.029 0.000 2.446 343 V HA 0.249 4.365 4.120 -0.007 0.000 0.276 343 V C 1.712 177.844 176.094 0.063 0.000 1.030 343 V CA 0.544 62.847 62.300 0.005 0.000 1.033 343 V CB -0.151 31.645 31.823 -0.046 0.000 0.993 343 V HN 1.175 nan 8.190 nan 0.000 0.477 344 E N 4.617 124.860 120.200 0.072 0.000 2.072 344 E HA -0.114 4.232 4.350 -0.007 0.000 0.191 344 E C 2.219 178.880 176.600 0.102 0.000 0.985 344 E CA 1.294 57.741 56.400 0.078 0.000 0.801 344 E CB -0.769 28.973 29.700 0.070 0.000 0.750 344 E HN 0.912 nan 8.360 nan 0.000 0.452 345 G N -0.636 108.258 108.800 0.157 0.000 2.408 345 G HA2 -0.100 3.856 3.960 -0.007 0.000 0.217 345 G HA3 -0.100 3.856 3.960 -0.007 0.000 0.217 345 G C 1.536 176.540 174.900 0.173 0.000 1.150 345 G CA 0.936 46.175 45.100 0.230 0.000 0.776 345 G HN 0.507 nan 8.290 nan 0.000 0.542 346 F N 1.471 121.273 119.950 -0.246 0.000 2.407 346 F HA 0.070 4.593 4.527 -0.007 0.000 0.299 346 F C 1.935 177.645 175.800 -0.150 0.000 1.097 346 F CA 1.169 58.782 58.000 -0.646 0.000 1.422 346 F CB 0.068 38.487 39.000 -0.967 0.000 1.067 346 F HN 0.083 nan 8.300 nan 0.000 0.539 347 D N 0.385 120.716 120.400 -0.115 0.000 2.117 347 D HA -0.104 4.531 4.640 -0.007 0.000 0.198 347 D C 2.284 178.522 176.300 -0.103 0.000 0.982 347 D CA 1.426 55.357 54.000 -0.115 0.000 0.828 347 D CB -0.267 40.538 40.800 0.009 0.000 0.967 347 D HN 0.311 nan 8.370 nan 0.000 0.464 348 A N -0.946 121.859 122.820 -0.025 0.000 2.119 348 A HA -0.110 4.206 4.320 -0.007 0.000 0.217 348 A C 1.930 179.527 177.584 0.023 0.000 1.153 348 A CA 0.747 52.794 52.037 0.017 0.000 0.692 348 A CB -0.632 18.404 19.000 0.061 0.000 0.799 348 A HN 0.395 nan 8.150 nan 0.000 0.458 349 Y N -0.926 119.281 120.300 -0.156 0.000 2.134 349 Y HA -0.058 4.488 4.550 -0.007 0.000 0.283 349 Y C 1.920 177.688 175.900 -0.220 0.000 1.108 349 Y CA 1.657 59.674 58.100 -0.139 0.000 1.096 349 Y CB -0.886 37.539 38.460 -0.058 0.000 1.005 349 Y HN 0.264 nan 8.280 nan 0.000 0.487 350 F N 1.461 120.944 119.950 -0.779 0.000 2.115 350 F HA -0.280 4.243 4.527 -0.006 0.000 0.300 350 F C 2.214 177.759 175.800 -0.426 0.000 1.092 350 F CA 2.704 60.233 58.000 -0.785 0.000 1.245 350 F CB -0.734 37.787 39.000 -0.800 0.000 0.995 350 F HN 0.192 nan 8.300 nan 0.000 0.481 351 T N -2.077 112.350 114.554 -0.211 0.000 2.915 351 T HA -0.168 4.177 4.350 -0.007 0.000 0.269 351 T C 2.175 176.803 174.700 -0.120 0.000 1.071 351 T CA 1.149 63.184 62.100 -0.109 0.000 1.132 351 T CB -0.591 68.282 68.868 0.009 0.000 0.878 351 T HN 0.327 nan 8.240 nan 0.000 0.479 352 S N 1.015 116.606 115.700 -0.182 0.000 2.402 352 S HA 0.034 4.500 4.470 -0.007 0.000 0.229 352 S C 1.459 175.976 174.600 -0.138 0.000 1.021 352 S CA 0.541 58.664 58.200 -0.127 0.000 0.974 352 S CB -0.622 62.510 63.200 -0.114 0.000 0.800 352 S HN 0.716 nan 8.310 nan 0.000 0.484 353 R N 1.884 122.210 120.500 -0.290 0.000 2.458 353 R HA 0.393 4.729 4.340 -0.007 0.000 0.303 353 R C 0.512 176.892 176.300 0.134 0.000 1.013 353 R CA 0.524 56.457 56.100 -0.278 0.000 1.026 353 R CB -1.259 28.597 30.300 -0.739 0.000 0.948 353 R HN 0.618 nan 8.270 nan 0.000 0.417 354 T N -1.106 113.490 114.554 0.069 0.000 2.922 354 T HA 0.520 4.866 4.350 -0.007 0.000 0.281 354 T C 1.302 176.000 174.700 -0.003 0.000 1.005 354 T CA -0.345 61.776 62.100 0.035 0.000 0.982 354 T CB 0.967 69.799 68.868 -0.059 0.000 1.158 354 T HN 0.294 nan 8.240 nan 0.000 0.566 355 L N -0.302 120.704 121.223 -0.363 0.000 2.209 355 L HA 0.308 4.644 4.340 -0.007 0.000 0.207 355 L C 2.771 179.556 176.870 -0.140 0.000 1.094 355 L CA 1.097 55.768 54.840 -0.282 0.000 0.790 355 L CB -0.881 40.812 42.059 -0.609 0.000 0.932 355 L HN 0.805 nan 8.230 nan 0.000 0.447 356 E N 0.204 120.314 120.200 -0.149 0.000 2.112 356 E HA -0.144 4.202 4.350 -0.007 0.000 0.190 356 E C 1.607 178.170 176.600 -0.063 0.000 0.979 356 E CA 0.884 57.227 56.400 -0.095 0.000 0.814 356 E CB 0.216 29.862 29.700 -0.090 0.000 0.762 356 E HN 0.497 nan 8.360 nan 0.000 0.460 357 N N 0.619 119.282 118.700 -0.061 0.000 2.278 357 N HA -0.081 4.655 4.740 -0.007 0.000 0.181 357 N C 0.727 176.203 175.510 -0.056 0.000 1.023 357 N CA 0.497 53.517 53.050 -0.050 0.000 0.862 357 N CB -0.043 38.416 38.487 -0.048 0.000 1.003 357 N HN -0.023 nan 8.380 nan 0.000 0.431 358 N N 1.889 120.540 118.700 -0.083 0.000 3.178 358 N HA -0.006 4.730 4.740 -0.007 0.000 0.300 358 N C 0.775 176.251 175.510 -0.058 0.000 1.242 358 N CA -0.060 52.909 53.050 -0.136 0.000 1.192 358 N CB 0.139 38.397 38.487 -0.383 0.000 1.463 358 N HN 0.230 nan 8.380 nan 0.000 0.539 359 R N 1.724 122.206 120.500 -0.030 0.000 2.093 359 R HA -0.037 4.299 4.340 -0.007 0.000 0.224 359 R C 1.668 177.960 176.300 -0.014 0.000 1.101 359 R CA 0.554 56.650 56.100 -0.008 0.000 0.979 359 R CB -0.147 30.144 30.300 -0.016 0.000 0.877 359 R HN 0.387 nan 8.270 nan 0.000 0.441 360 R N 0.982 121.469 120.500 -0.021 0.000 2.265 360 R HA -0.212 4.124 4.340 -0.007 0.000 0.256 360 R C 0.631 176.924 176.300 -0.012 0.000 1.120 360 R CA 2.130 58.224 56.100 -0.010 0.000 0.956 360 R CB -0.539 29.766 30.300 0.008 0.000 0.925 360 R HN 0.166 nan 8.270 nan 0.000 0.448 361 N N 0.421 119.115 118.700 -0.009 0.000 2.448 361 N HA -0.036 4.700 4.740 -0.007 0.000 0.250 361 N C 0.201 175.744 175.510 0.055 0.000 1.136 361 N CA 0.195 53.274 53.050 0.047 0.000 0.953 361 N CB 1.306 39.813 38.487 0.034 0.000 1.251 361 N HN 0.033 nan 8.380 nan 0.000 0.502 362 V N 4.379 124.206 119.914 -0.145 0.000 3.383 362 V HA -0.020 4.096 4.120 -0.007 0.000 0.272 362 V C 0.672 176.599 176.094 -0.278 0.000 1.181 362 V CA 0.819 62.944 62.300 -0.292 0.000 1.171 362 V CB -0.616 30.911 31.823 -0.493 0.000 0.800 362 V HN 0.704 nan 8.190 nan 0.000 0.515 363 W N -2.822 118.607 121.300 0.215 0.000 3.008 363 W HA 0.229 4.887 4.660 -0.003 0.000 0.355 363 W C 1.701 178.409 176.519 0.315 0.000 1.095 363 W CA -0.521 56.966 57.345 0.238 0.000 1.738 363 W CB -0.253 29.322 29.460 0.192 0.000 1.091 363 W HN 0.326 nan 8.180 nan 0.000 0.574 364 F N 1.804 121.936 119.950 0.305 0.000 2.293 364 F HA -0.049 4.473 4.527 -0.009 0.000 0.300 364 F C 2.226 178.244 175.800 0.363 0.000 1.086 364 F CA 1.609 59.801 58.000 0.321 0.000 1.375 364 F CB -0.548 38.564 39.000 0.187 0.000 1.045 364 F HN -0.157 nan 8.300 nan 0.000 0.516 365 A N -0.526 122.443 122.820 0.248 0.000 1.930 365 A HA -0.163 4.153 4.320 -0.007 0.000 0.217 365 A C 2.201 179.899 177.584 0.190 0.000 1.175 365 A CA 1.597 53.716 52.037 0.136 0.000 0.627 365 A CB -0.736 18.321 19.000 0.095 0.000 0.815 365 A HN 0.436 nan 8.150 nan 0.000 0.443 366 E N -1.543 118.808 120.200 0.251 0.000 2.051 366 E HA -0.212 4.134 4.350 -0.007 0.000 0.192 366 E C 1.841 178.571 176.600 0.217 0.000 0.991 366 E CA 1.463 58.015 56.400 0.253 0.000 0.799 366 E CB -0.301 29.612 29.700 0.355 0.000 0.748 366 E HN 0.755 nan 8.360 nan 0.000 0.449 367 Y N 0.153 120.531 120.300 0.130 0.000 2.165 367 Y HA -0.270 4.275 4.550 -0.008 0.000 0.286 367 Y C 2.015 177.882 175.900 -0.054 0.000 1.155 367 Y CA 1.729 59.851 58.100 0.037 0.000 1.164 367 Y CB -0.399 38.129 38.460 0.113 0.000 0.978 367 Y HN 0.250 nan 8.280 nan 0.000 0.513 368 W N 1.525 122.620 121.300 -0.340 0.000 2.342 368 W HA -0.247 4.412 4.660 -0.002 0.000 0.297 368 W C 2.272 178.717 176.519 -0.124 0.000 1.213 368 W CA 2.904 60.063 57.345 -0.311 0.000 1.251 368 W CB -0.476 28.843 29.460 -0.236 0.000 1.136 368 W HN 0.393 nan 8.180 nan 0.000 0.526 369 E N 0.294 120.568 120.200 0.123 0.000 2.274 369 E HA -0.157 4.189 4.350 -0.007 0.000 0.194 369 E C 1.695 178.263 176.600 -0.055 0.000 0.996 369 E CA 1.964 58.411 56.400 0.079 0.000 0.840 369 E CB -0.956 28.803 29.700 0.098 0.000 0.772 369 E HN 0.567 nan 8.360 nan 0.000 0.491 370 E N 0.467 120.561 120.200 -0.176 0.000 2.099 370 E HA -0.006 4.340 4.350 -0.007 0.000 0.191 370 E C 1.863 178.200 176.600 -0.439 0.000 0.962 370 E CA 0.784 57.040 56.400 -0.240 0.000 0.826 370 E CB -0.797 28.794 29.700 -0.182 0.000 0.788 370 E HN 0.605 nan 8.360 nan 0.000 0.461 371 N N -1.111 117.100 118.700 -0.814 0.000 2.192 371 N HA -0.093 4.643 4.740 -0.007 0.000 0.188 371 N C 1.097 175.997 175.510 -1.017 0.000 1.013 371 N CA 1.883 54.252 53.050 -1.136 0.000 0.863 371 N CB -0.254 37.117 38.487 -1.859 0.000 0.990 371 N HN 0.435 nan 8.380 nan 0.000 0.430 372 F N -1.243 118.442 119.950 -0.441 0.000 2.706 372 F HA 0.325 4.848 4.527 -0.007 0.000 0.308 372 F C 0.304 175.999 175.800 -0.175 0.000 1.095 372 F CA -0.611 57.204 58.000 -0.308 0.000 1.244 372 F CB -0.199 38.549 39.000 -0.421 0.000 1.063 372 F HN -0.141 nan 8.300 nan 0.000 0.582 373 N N 1.084 119.754 118.700 -0.050 0.000 2.525 373 N HA -0.185 4.551 4.740 -0.007 0.000 0.283 373 N C -0.854 174.670 175.510 0.023 0.000 1.259 373 N CA 0.728 53.767 53.050 -0.020 0.000 0.689 373 N CB -0.819 37.660 38.487 -0.013 0.000 0.899 373 N HN 0.480 nan 8.380 nan 0.000 0.541 374 c N -1.858 116.763 118.600 0.035 0.000 3.253 374 c HA 0.992 5.558 4.570 -0.007 0.000 0.362 374 c C -0.044 174.086 174.090 0.067 0.000 1.487 374 c CA -0.400 55.963 56.329 0.056 0.000 1.179 374 c CB 0.828 43.385 42.510 0.078 0.000 1.660 374 c HN 0.866 nan 8.230 nan 0.000 0.438 390 c N 3.425 122.055 118.600 0.051 0.000 2.647 390 c HA 0.702 5.268 4.570 -0.007 0.000 0.273 390 c C -0.195 173.931 174.090 0.060 0.000 1.088 390 c CA 0.052 56.432 56.329 0.084 0.000 1.529 390 c CB -0.811 41.803 42.510 0.175 0.000 1.810 390 c HN 0.732 nan 8.230 nan 0.000 0.422 391 T N 2.482 117.051 114.554 0.026 0.000 2.864 391 T HA 0.731 5.077 4.350 -0.007 0.000 0.310 391 T C -0.051 174.646 174.700 -0.006 0.000 1.040 391 T CA -0.197 61.901 62.100 -0.003 0.000 0.977 391 T CB 1.112 69.972 68.868 -0.013 0.000 0.976 391 T HN 1.061 nan 8.240 nan 0.000 0.459 392 G N 0.833 109.628 108.800 -0.009 0.000 2.226 392 G HA2 0.447 4.403 3.960 -0.007 0.000 0.257 392 G HA3 0.447 4.403 3.960 -0.007 0.000 0.257 392 G C -0.266 174.666 174.900 0.053 0.000 1.732 392 G CA 0.110 45.209 45.100 -0.001 0.000 0.914 392 G HN 0.620 nan 8.290 nan 0.000 0.742 393 Q N 0.304 120.117 119.800 0.021 0.000 2.378 393 Q HA 0.356 4.692 4.340 -0.007 0.000 0.229 393 Q C 1.572 177.699 176.000 0.213 0.000 0.882 393 Q CA 1.299 57.127 55.803 0.042 0.000 0.936 393 Q CB -0.117 28.555 28.738 -0.110 0.000 1.092 393 Q HN 0.701 nan 8.270 nan 0.000 0.535 394 E N 0.319 120.577 120.200 0.097 0.000 2.533 394 E HA -0.057 4.289 4.350 -0.007 0.000 0.201 394 E C 1.511 178.132 176.600 0.035 0.000 1.097 394 E CA -0.046 56.396 56.400 0.069 0.000 0.887 394 E CB -0.009 29.705 29.700 0.023 0.000 0.855 394 E HN 0.507 nan 8.360 nan 0.000 0.540 395 R N 0.077 120.563 120.500 -0.022 0.000 2.148 395 R HA -0.046 4.290 4.340 -0.007 0.000 0.227 395 R C 2.118 178.289 176.300 -0.216 0.000 1.103 395 R CA 0.627 56.491 56.100 -0.393 0.000 0.983 395 R CB -0.124 29.498 30.300 -1.131 0.000 0.874 395 R HN 0.274 nan 8.270 nan 0.000 0.451 396 I N 0.385 120.991 120.570 0.060 0.000 2.800 396 I HA -0.156 4.010 4.170 -0.007 0.000 0.266 396 I C 2.231 178.457 176.117 0.182 0.000 1.249 396 I CA 1.088 62.553 61.300 0.274 0.000 1.458 396 I CB -0.955 37.173 38.000 0.215 0.000 1.093 396 I HN 0.257 nan 8.210 nan 0.000 0.466 397 G N 1.130 109.995 108.800 0.107 0.000 2.450 397 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.220 397 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.220 397 G C 1.225 176.176 174.900 0.086 0.000 1.130 397 G CA 0.062 45.208 45.100 0.077 0.000 0.760 397 G HN 0.302 nan 8.290 nan 0.000 0.557 398 K N 1.362 121.833 120.400 0.119 0.000 2.054 398 K HA 0.064 4.380 4.320 -0.007 0.000 0.242 398 K C -0.294 176.396 176.600 0.150 0.000 1.157 398 K CA 0.559 56.924 56.287 0.130 0.000 1.079 398 K CB -0.197 32.402 32.500 0.166 0.000 1.331 398 K HN 0.428 nan 8.250 nan 0.000 0.317 399 D N -0.537 119.921 120.400 0.097 0.000 2.594 399 D HA -0.018 4.618 4.640 -0.007 0.000 0.256 399 D C 0.744 177.056 176.300 0.020 0.000 1.393 399 D CA -0.392 53.668 54.000 0.100 0.000 0.797 399 D CB 0.543 41.425 40.800 0.136 0.000 1.110 399 D HN 0.063 nan 8.370 nan 0.000 0.495 400 S N -0.261 115.426 115.700 -0.022 0.000 2.537 400 S HA -0.048 4.418 4.470 -0.007 0.000 0.240 400 S C 1.322 175.840 174.600 -0.136 0.000 0.981 400 S CA 0.805 58.971 58.200 -0.056 0.000 0.948 400 S CB -0.253 62.920 63.200 -0.044 0.000 0.759 400 S HN 0.335 nan 8.310 nan 0.000 0.531 401 N N -0.720 117.819 118.700 -0.268 0.000 2.332 401 N HA 0.145 4.881 4.740 -0.007 0.000 0.190 401 N C -1.080 174.094 175.510 -0.560 0.000 1.117 401 N CA 0.258 53.011 53.050 -0.496 0.000 0.883 401 N CB 0.692 38.716 38.487 -0.771 0.000 1.089 401 N HN 0.373 nan 8.380 nan 0.000 0.480 402 Y N 0.912 121.192 120.300 -0.032 0.000 2.338 402 Y HA 0.371 4.917 4.550 -0.007 0.000 0.333 402 Y C 0.454 176.353 175.900 -0.002 0.000 0.968 402 Y CA -0.832 57.248 58.100 -0.034 0.000 1.123 402 Y CB 1.944 40.374 38.460 -0.051 0.000 1.165 402 Y HN -0.184 nan 8.280 nan 0.000 0.452 403 E N 0.875 121.155 120.200 0.133 0.000 3.751 403 E HA 0.199 4.545 4.350 -0.007 0.000 0.281 403 E C 0.340 176.997 176.600 0.095 0.000 1.086 403 E CA -0.533 55.922 56.400 0.091 0.000 1.579 403 E CB 0.714 30.442 29.700 0.045 0.000 1.666 403 E HN 0.590 nan 8.360 nan 0.000 0.655 404 Q N -0.034 119.806 119.800 0.066 0.000 2.763 404 Q HA 0.213 4.549 4.340 -0.007 0.000 0.248 404 Q C -0.829 175.130 176.000 -0.068 0.000 1.149 404 Q CA 0.614 56.460 55.803 0.071 0.000 0.781 404 Q CB 0.085 28.866 28.738 0.071 0.000 4.267 404 Q HN 0.526 nan 8.270 nan 0.000 0.430 405 E N -1.256 118.910 120.200 -0.057 0.000 2.347 405 E HA 0.515 4.861 4.350 -0.007 0.000 0.285 405 E C -0.378 176.183 176.600 -0.065 0.000 0.925 405 E CA -0.045 56.266 56.400 -0.148 0.000 0.779 405 E CB 0.675 30.171 29.700 -0.340 0.000 1.233 405 E HN 0.710 nan 8.360 nan 0.000 0.414 406 G N -0.791 107.974 108.800 -0.058 0.000 2.616 406 G HA2 0.612 4.568 3.960 -0.007 0.000 0.268 406 G HA3 0.612 4.568 3.960 -0.007 0.000 0.268 406 G C 1.158 176.055 174.900 -0.005 0.000 1.213 406 G CA 1.175 46.260 45.100 -0.026 0.000 0.926 406 G HN 2.045 nan 8.290 nan 0.000 0.523 407 K N -2.233 118.196 120.400 0.047 0.000 3.407 407 K HA -0.196 4.120 4.320 -0.007 0.000 0.312 407 K C 1.637 178.261 176.600 0.041 0.000 1.302 407 K CA 1.927 58.328 56.287 0.189 0.000 0.931 407 K CB -2.433 30.228 32.500 0.269 0.000 1.257 407 K HN 0.907 nan 8.250 nan 0.000 0.454 408 V N 0.857 120.695 119.914 -0.127 0.000 2.427 408 V HA -0.296 3.820 4.120 -0.007 0.000 0.248 408 V C 2.775 178.671 176.094 -0.329 0.000 1.051 408 V CA 2.303 64.426 62.300 -0.295 0.000 1.048 408 V CB 0.014 31.575 31.823 -0.437 0.000 0.666 408 V HN 0.859 nan 8.190 nan 0.000 0.456 409 Q N -0.173 119.433 119.800 -0.323 0.000 2.133 409 Q HA -0.266 4.070 4.340 -0.007 0.000 0.208 409 Q C 2.178 177.960 176.000 -0.362 0.000 0.991 409 Q CA 2.345 57.912 55.803 -0.393 0.000 0.867 409 Q CB -0.255 28.188 28.738 -0.492 0.000 0.911 409 Q HN 0.641 nan 8.270 nan 0.000 0.417 410 F N -0.260 119.632 119.950 -0.097 0.000 2.084 410 F HA -0.213 4.310 4.527 -0.007 0.000 0.296 410 F C 2.544 178.326 175.800 -0.030 0.000 1.111 410 F CA 0.953 58.934 58.000 -0.032 0.000 1.224 410 F CB -0.511 38.518 39.000 0.048 0.000 0.991 410 F HN -0.100 nan 8.300 nan 0.000 0.471 411 V N 1.050 121.030 119.914 0.110 0.000 2.220 411 V HA -0.378 3.738 4.120 -0.007 0.000 0.250 411 V C 2.245 178.311 176.094 -0.047 0.000 1.056 411 V CA 2.251 64.538 62.300 -0.021 0.000 1.016 411 V CB -0.721 30.953 31.823 -0.247 0.000 0.639 411 V HN 0.297 nan 8.190 nan 0.000 0.446 412 I N -0.036 120.419 120.570 -0.191 0.000 2.113 412 I HA -0.321 3.845 4.170 -0.007 0.000 0.242 412 I C 2.349 178.223 176.117 -0.405 0.000 1.064 412 I CA 2.044 63.159 61.300 -0.307 0.000 1.320 412 I CB -0.622 37.124 38.000 -0.423 0.000 1.028 412 I HN 0.357 nan 8.210 nan 0.000 0.406 413 D N 0.761 120.966 120.400 -0.325 0.000 2.158 413 D HA -0.180 4.456 4.640 -0.007 0.000 0.197 413 D C 2.207 178.518 176.300 0.018 0.000 0.995 413 D CA 1.626 55.506 54.000 -0.201 0.000 0.846 413 D CB -0.189 40.561 40.800 -0.083 0.000 0.941 413 D HN 0.412 nan 8.370 nan 0.000 0.456 414 A N 0.353 123.229 122.820 0.094 0.000 1.902 414 A HA -0.132 4.184 4.320 -0.007 0.000 0.217 414 A C 2.529 180.217 177.584 0.174 0.000 1.181 414 A CA 1.265 53.408 52.037 0.176 0.000 0.623 414 A CB -0.681 18.449 19.000 0.217 0.000 0.818 414 A HN 0.157 nan 8.150 nan 0.000 0.443 415 V N -1.070 118.934 119.914 0.150 0.000 2.343 415 V HA -0.266 3.850 4.120 -0.007 0.000 0.247 415 V C 2.430 178.713 176.094 0.316 0.000 1.051 415 V CA 1.813 64.233 62.300 0.199 0.000 1.036 415 V CB -1.122 30.811 31.823 0.184 0.000 0.654 415 V HN 0.621 nan 8.190 nan 0.000 0.451 416 Y N 0.746 121.093 120.300 0.079 0.000 2.200 416 Y HA -0.072 4.474 4.550 -0.007 0.000 0.290 416 Y C 2.600 178.574 175.900 0.123 0.000 1.137 416 Y CA 0.585 58.743 58.100 0.096 0.000 1.163 416 Y CB -1.437 37.038 38.460 0.026 0.000 0.988 416 Y HN 0.216 nan 8.280 nan 0.000 0.518 417 A N -0.508 122.476 122.820 0.273 0.000 1.978 417 A HA -0.250 4.066 4.320 -0.007 0.000 0.220 417 A C 2.330 180.073 177.584 0.265 0.000 1.170 417 A CA 2.022 54.213 52.037 0.255 0.000 0.636 417 A CB -0.703 18.479 19.000 0.303 0.000 0.810 417 A HN 0.403 nan 8.150 nan 0.000 0.448 418 M N -0.342 119.389 119.600 0.218 0.000 2.156 418 M HA 0.125 4.601 4.480 -0.007 0.000 0.264 418 M C 2.132 178.515 176.300 0.137 0.000 1.067 418 M CA 1.631 57.028 55.300 0.161 0.000 1.131 418 M CB -0.413 32.258 32.600 0.120 0.000 1.368 418 M HN 0.339 nan 8.290 nan 0.000 0.416 419 A N -1.396 121.507 122.820 0.138 0.000 1.968 419 A HA -0.135 4.181 4.320 -0.007 0.000 0.217 419 A C 2.076 179.650 177.584 -0.016 0.000 1.169 419 A CA 1.375 53.437 52.037 0.042 0.000 0.638 419 A CB -1.129 17.867 19.000 -0.007 0.000 0.812 419 A HN 0.674 nan 8.150 nan 0.000 0.446 420 H N -0.792 118.243 119.070 -0.059 0.000 2.395 420 H HA 0.006 4.558 4.556 -0.007 0.000 0.299 420 H C 2.556 177.887 175.328 0.006 0.000 1.070 420 H CA 1.145 57.118 56.048 -0.125 0.000 1.356 420 H CB 0.032 29.752 29.762 -0.071 0.000 1.401 420 H HN 0.546 nan 8.280 nan 0.000 0.524 421 A N 0.999 123.972 122.820 0.255 0.000 1.898 421 A HA -0.113 4.203 4.320 -0.007 0.000 0.216 421 A C 2.533 180.148 177.584 0.053 0.000 1.181 421 A CA 0.900 53.092 52.037 0.258 0.000 0.620 421 A CB -0.759 18.403 19.000 0.270 0.000 0.819 421 A HN 0.229 nan 8.150 nan 0.000 0.442 422 L N -1.584 119.650 121.223 0.019 0.000 2.056 422 L HA -0.191 4.145 4.340 -0.007 0.000 0.207 422 L C 2.583 179.390 176.870 -0.105 0.000 1.078 422 L CA 1.894 56.702 54.840 -0.053 0.000 0.749 422 L CB -0.505 41.543 42.059 -0.019 0.000 0.901 422 L HN 0.702 nan 8.230 nan 0.000 0.433 423 H N -1.792 117.158 119.070 -0.201 0.000 2.423 423 H HA -0.173 4.378 4.556 -0.007 0.000 0.297 423 H C 2.221 177.413 175.328 -0.227 0.000 1.075 423 H CA 1.623 57.519 56.048 -0.253 0.000 1.342 423 H CB 0.169 29.700 29.762 -0.384 0.000 1.395 423 H HN 0.301 nan 8.280 nan 0.000 0.530 424 H N -0.587 118.428 119.070 -0.092 0.000 2.428 424 H HA -0.068 4.484 4.556 -0.006 0.000 0.296 424 H C 2.211 177.252 175.328 -0.477 0.000 1.062 424 H CA 1.355 57.322 56.048 -0.135 0.000 1.350 424 H CB -0.161 29.656 29.762 0.092 0.000 1.403 424 H HN 0.454 nan 8.280 nan 0.000 0.533 425 M N 0.074 119.307 119.600 -0.612 0.000 2.319 425 M HA -0.136 4.340 4.480 -0.007 0.000 0.265 425 M C 1.683 177.792 176.300 -0.318 0.000 1.068 425 M CA 0.969 55.817 55.300 -0.752 0.000 1.118 425 M CB 0.126 32.362 32.600 -0.606 0.000 1.395 425 M HN 0.104 nan 8.290 nan 0.000 0.435 426 N N 0.709 119.250 118.700 -0.265 0.000 2.109 426 N HA -0.102 4.634 4.740 -0.007 0.000 0.188 426 N C 1.833 177.243 175.510 -0.168 0.000 1.034 426 N CA 2.357 55.288 53.050 -0.198 0.000 0.846 426 N CB -0.182 38.178 38.487 -0.212 0.000 1.010 426 N HN 0.261 nan 8.380 nan 0.000 0.425 427 K N 0.143 120.412 120.400 -0.219 0.000 2.442 427 K HA -0.049 4.267 4.320 -0.007 0.000 0.198 427 K C 1.328 177.902 176.600 -0.043 0.000 1.044 427 K CA 1.760 57.968 56.287 -0.132 0.000 0.948 427 K CB -0.520 31.893 32.500 -0.145 0.000 0.762 427 K HN 0.283 nan 8.250 nan 0.000 0.472 428 D N -0.878 119.502 120.400 -0.034 0.000 2.338 428 D HA 0.167 4.803 4.640 -0.007 0.000 0.208 428 D C 1.514 177.827 176.300 0.021 0.000 0.997 428 D CA 0.393 54.413 54.000 0.034 0.000 0.880 428 D CB 0.492 41.366 40.800 0.123 0.000 0.980 428 D HN 0.351 nan 8.370 nan 0.000 0.509 429 L N -0.558 120.653 121.223 -0.020 0.000 2.609 429 L HA 0.271 4.607 4.340 -0.007 0.000 0.230 429 L C 0.599 177.436 176.870 -0.056 0.000 1.064 429 L CA 0.171 54.995 54.840 -0.028 0.000 0.873 429 L CB 0.334 42.372 42.059 -0.035 0.000 1.139 429 L HN 0.035 nan 8.230 nan 0.000 0.490 434 R N 0.586 121.098 120.500 0.021 0.000 2.098 434 R HA 0.624 4.960 4.340 -0.007 0.000 0.203 434 R C 0.058 176.385 176.300 0.045 0.000 1.166 434 R CA 0.537 56.633 56.100 -0.006 0.000 1.090 434 R CB 0.425 30.676 30.300 -0.081 0.000 0.992 434 R HN 0.703 nan 8.270 nan 0.000 0.477 435 G N -0.432 108.423 108.800 0.091 0.000 2.755 435 G HA2 0.416 4.372 3.960 -0.007 0.000 0.297 435 G HA3 0.416 4.372 3.960 -0.007 0.000 0.297 435 G C -0.754 174.216 174.900 0.118 0.000 1.441 435 G CA -0.500 44.646 45.100 0.077 0.000 0.964 435 G HN 0.281 nan 8.290 nan 0.000 0.540 436 V N -1.767 118.187 119.914 0.067 0.000 5.915 436 V HA -0.275 3.841 4.120 -0.007 0.000 0.250 436 V C 1.199 177.335 176.094 0.071 0.000 0.647 436 V CA -0.181 62.148 62.300 0.048 0.000 0.573 436 V CB -3.119 28.726 31.823 0.037 0.000 0.266 436 V HN 1.767 nan 8.190 nan 0.000 0.580 437 c N 1.713 120.315 118.600 0.003 0.000 2.657 437 c HA 0.520 5.086 4.570 -0.007 0.000 0.404 437 c C 0.574 174.548 174.090 -0.192 0.000 1.291 437 c CA -0.715 55.475 56.329 -0.232 0.000 2.218 437 c CB 0.602 42.785 42.510 -0.545 0.000 2.687 437 c HN 0.595 nan 8.230 nan 0.000 0.634 438 P HA -0.140 nan 4.420 nan 0.000 0.222 438 P C 1.266 178.491 177.300 -0.124 0.000 1.147 438 P CA 1.424 64.450 63.100 -0.122 0.000 0.790 438 P CB -0.072 31.573 31.700 -0.093 0.000 0.780 439 E N -0.889 119.196 120.200 -0.192 0.000 2.338 439 E HA -0.105 4.240 4.350 -0.007 0.000 0.197 439 E C 1.711 178.264 176.600 -0.078 0.000 1.007 439 E CA 0.693 57.015 56.400 -0.130 0.000 0.849 439 E CB -0.093 29.510 29.700 -0.161 0.000 0.774 439 E HN 0.244 nan 8.360 nan 0.000 0.506 440 M N -0.749 118.803 119.600 -0.080 0.000 2.638 440 M HA 0.019 4.495 4.480 -0.007 0.000 0.256 440 M C 1.728 178.015 176.300 -0.023 0.000 1.282 440 M CA 0.277 55.552 55.300 -0.042 0.000 1.155 440 M CB 0.381 32.947 32.600 -0.056 0.000 1.345 440 M HN -0.138 nan 8.290 nan 0.000 0.523 441 E N 1.375 121.556 120.200 -0.032 0.000 2.352 441 E HA -0.278 4.068 4.350 -0.007 0.000 0.203 441 E C 1.465 178.067 176.600 0.004 0.000 1.024 441 E CA 1.661 58.054 56.400 -0.012 0.000 0.842 441 E CB -0.123 29.569 29.700 -0.013 0.000 0.753 441 E HN 0.729 nan 8.360 nan 0.000 0.508 442 Q N -0.725 119.079 119.800 0.007 0.000 2.515 442 Q HA -0.113 4.223 4.340 -0.007 0.000 0.215 442 Q C 1.036 177.054 176.000 0.031 0.000 0.983 442 Q CA 1.010 56.825 55.803 0.019 0.000 0.905 442 Q CB -0.429 28.322 28.738 0.021 0.000 0.961 442 Q HN 0.232 nan 8.270 nan 0.000 0.503 443 A N 0.158 122.997 122.820 0.032 0.000 2.799 443 A HA -0.161 4.155 4.320 -0.007 0.000 0.287 443 A C 0.718 178.335 177.584 0.055 0.000 1.484 443 A CA 0.812 52.872 52.037 0.040 0.000 0.813 443 A CB -2.150 16.871 19.000 0.035 0.000 1.009 443 A HN 0.730 nan 8.150 nan 0.000 0.545 444 G N -0.677 108.162 108.800 0.065 0.000 2.546 444 G HA2 0.523 4.479 3.960 -0.007 0.000 0.320 444 G HA3 0.523 4.479 3.960 -0.007 0.000 0.320 444 G C 0.897 175.875 174.900 0.131 0.000 0.984 444 G CA 0.544 45.699 45.100 0.092 0.000 1.183 444 G HN 1.366 nan 8.290 nan 0.000 0.443 445 G N 1.483 110.384 108.800 0.168 0.000 2.920 445 G HA2 -0.055 3.901 3.960 -0.007 0.000 0.208 445 G HA3 -0.055 3.901 3.960 -0.007 0.000 0.208 445 G C 1.343 176.484 174.900 0.402 0.000 1.159 445 G CA 0.060 45.311 45.100 0.252 0.000 0.784 445 G HN 0.602 nan 8.290 nan 0.000 0.535 446 K N 0.332 120.948 120.400 0.359 0.000 2.057 446 K HA -0.060 4.256 4.320 -0.007 0.000 0.206 446 K C 2.917 179.573 176.600 0.092 0.000 1.050 446 K CA 1.587 58.020 56.287 0.243 0.000 0.935 446 K CB -0.023 32.603 32.500 0.210 0.000 0.715 446 K HN 0.312 nan 8.250 nan 0.000 0.439 447 K N 0.592 121.067 120.400 0.125 0.000 2.186 447 K HA -0.025 4.290 4.320 -0.007 0.000 0.202 447 K C 1.834 178.578 176.600 0.240 0.000 1.052 447 K CA 1.066 57.432 56.287 0.131 0.000 0.965 447 K CB -0.686 31.911 32.500 0.163 0.000 0.746 447 K HN 0.155 nan 8.250 nan 0.000 0.457 448 L N 0.270 121.632 121.223 0.233 0.000 2.141 448 L HA 0.103 4.439 4.340 -0.007 0.000 0.209 448 L C 2.373 179.361 176.870 0.197 0.000 1.094 448 L CA 1.069 56.061 54.840 0.253 0.000 0.763 448 L CB -0.072 42.085 42.059 0.164 0.000 0.908 448 L HN 0.429 nan 8.230 nan 0.000 0.437 449 L N -0.038 121.251 121.223 0.109 0.000 2.083 449 L HA -0.254 4.082 4.340 -0.007 0.000 0.209 449 L C 2.753 179.573 176.870 -0.083 0.000 1.083 449 L CA 1.974 56.798 54.840 -0.025 0.000 0.752 449 L CB -0.521 41.407 42.059 -0.218 0.000 0.899 449 L HN 0.375 nan 8.230 nan 0.000 0.433 450 K N -1.234 119.101 120.400 -0.108 0.000 2.442 450 K HA -0.193 4.123 4.320 -0.007 0.000 0.198 450 K C 1.420 177.839 176.600 -0.301 0.000 1.042 450 K CA 1.336 57.465 56.287 -0.263 0.000 0.958 450 K CB -0.856 31.469 32.500 -0.293 0.000 0.766 450 K HN 0.490 nan 8.250 nan 0.000 0.474 451 Y N -0.621 119.666 120.300 -0.023 0.000 2.353 451 Y HA 0.225 4.771 4.550 -0.006 0.000 0.294 451 Y C 2.138 178.125 175.900 0.145 0.000 1.135 451 Y CA 0.401 58.547 58.100 0.075 0.000 1.176 451 Y CB 0.314 38.843 38.460 0.114 0.000 1.124 451 Y HN 0.024 nan 8.280 nan 0.000 0.537 452 I N 0.031 120.764 120.570 0.272 0.000 2.194 452 I HA -0.354 3.812 4.170 -0.007 0.000 0.246 452 I C 2.159 178.455 176.117 0.298 0.000 1.093 452 I CA 1.306 62.755 61.300 0.249 0.000 1.355 452 I CB -0.216 37.843 38.000 0.098 0.000 1.046 452 I HN 0.190 nan 8.210 nan 0.000 0.413 453 R N -0.303 120.289 120.500 0.154 0.000 2.115 453 R HA -0.096 4.240 4.340 -0.007 0.000 0.226 453 R C 1.311 177.855 176.300 0.407 0.000 1.100 453 R CA 1.066 57.296 56.100 0.217 0.000 0.980 453 R CB -0.673 29.632 30.300 0.008 0.000 0.875 453 R HN 0.422 nan 8.270 nan 0.000 0.445 454 H N -0.351 118.807 119.070 0.148 0.000 2.567 454 H HA 0.227 4.779 4.556 -0.007 0.000 0.294 454 H C -0.452 174.970 175.328 0.157 0.000 1.050 454 H CA -0.545 55.565 56.048 0.104 0.000 1.168 454 H CB -0.066 29.697 29.762 0.001 0.000 1.422 454 H HN -0.194 nan 8.280 nan 0.000 0.562 455 V N 1.730 121.859 119.914 0.358 0.000 2.432 455 V HA 0.157 4.273 4.120 -0.007 0.000 0.275 455 V C 0.059 176.283 176.094 0.217 0.000 1.043 455 V CA -0.406 62.100 62.300 0.344 0.000 0.925 455 V CB 1.039 33.102 31.823 0.400 0.000 0.985 455 V HN 0.518 nan 8.190 nan 0.000 0.466 456 N N 4.953 123.782 118.700 0.215 0.000 2.685 456 N HA 0.426 5.162 4.740 -0.007 0.000 0.252 456 N C -1.505 174.069 175.510 0.107 0.000 1.261 456 N CA -0.273 52.836 53.050 0.097 0.000 0.768 456 N CB 0.568 39.071 38.487 0.027 0.000 1.304 456 N HN 0.423 nan 8.380 nan 0.000 0.536 457 F N 0.747 120.672 119.950 -0.042 0.000 2.640 457 F HA 0.496 5.019 4.527 -0.006 0.000 0.324 457 F C 0.167 175.923 175.800 -0.073 0.000 1.077 457 F CA -1.027 56.938 58.000 -0.059 0.000 0.965 457 F CB 1.470 40.367 39.000 -0.171 0.000 1.351 457 F HN 0.188 nan 8.300 nan 0.000 0.487 458 N N 0.692 119.541 118.700 0.249 0.000 2.468 458 N HA 0.302 5.038 4.740 -0.007 0.000 0.265 458 N C 0.090 175.709 175.510 0.181 0.000 1.199 458 N CA 0.432 53.586 53.050 0.173 0.000 0.928 458 N CB 0.946 39.541 38.487 0.180 0.000 1.059 458 N HN 0.755 nan 8.380 nan 0.000 0.467 459 G N 0.150 109.003 108.800 0.087 0.000 2.535 459 G HA2 0.107 4.063 3.960 -0.007 0.000 0.282 459 G HA3 0.107 4.063 3.960 -0.007 0.000 0.282 459 G C 0.808 175.749 174.900 0.068 0.000 1.350 459 G CA -0.191 44.945 45.100 0.060 0.000 1.039 459 G HN 0.587 nan 8.290 nan 0.000 0.509 460 S N -1.787 113.884 115.700 -0.049 0.000 2.595 460 S HA 0.206 4.672 4.470 -0.007 0.000 0.235 460 S C 1.318 175.905 174.600 -0.022 0.000 0.974 460 S CA 1.005 59.179 58.200 -0.044 0.000 0.942 460 S CB 0.133 63.172 63.200 -0.269 0.000 0.766 460 S HN 1.216 nan 8.310 nan 0.000 0.536 461 A N -0.256 122.539 122.820 -0.042 0.000 2.630 461 A HA 0.693 5.009 4.320 -0.007 0.000 0.287 461 A C 1.210 178.785 177.584 -0.015 0.000 1.040 461 A CA 0.060 52.073 52.037 -0.040 0.000 0.971 461 A CB -0.336 18.605 19.000 -0.099 0.000 1.241 461 A HN 1.365 nan 8.150 nan 0.000 0.558 462 G N -0.240 108.566 108.800 0.010 0.000 2.160 462 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.251 462 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.251 462 G C 0.166 175.065 174.900 -0.001 0.000 1.008 462 G CA 0.591 45.702 45.100 0.018 0.000 0.724 462 G HN 0.774 nan 8.290 nan 0.000 0.514 463 T N 2.100 116.642 114.554 -0.019 0.000 2.772 463 T HA 0.531 4.877 4.350 -0.007 0.000 0.288 463 T C -2.152 172.534 174.700 -0.023 0.000 0.994 463 T CA -0.946 61.137 62.100 -0.028 0.000 0.951 463 T CB 2.161 70.997 68.868 -0.054 0.000 0.933 463 T HN 0.051 nan 8.240 nan 0.000 0.447 464 P HA 0.055 nan 4.420 nan 0.000 0.263 464 P C -0.935 176.338 177.300 -0.046 0.000 1.168 464 P CA -0.069 63.013 63.100 -0.030 0.000 0.759 464 P CB 0.400 32.076 31.700 -0.041 0.000 0.782 465 V N 4.959 124.837 119.914 -0.060 0.000 2.407 465 V HA 0.551 4.667 4.120 -0.007 0.000 0.291 465 V C 0.217 176.180 176.094 -0.219 0.000 1.018 465 V CA -0.087 62.132 62.300 -0.135 0.000 0.842 465 V CB 0.675 32.438 31.823 -0.099 0.000 0.996 465 V HN 0.554 nan 8.190 nan 0.000 0.426 466 M N 4.026 123.405 119.600 -0.369 0.000 2.924 466 M HA 0.782 5.258 4.480 -0.007 0.000 0.271 466 M C -1.595 174.320 176.300 -0.641 0.000 1.280 466 M CA -0.519 54.551 55.300 -0.384 0.000 0.813 466 M CB 2.180 34.712 32.600 -0.113 0.000 1.658 466 M HN 0.224 nan 8.290 nan 0.000 0.467 467 F N 0.384 120.385 119.950 0.085 0.000 2.599 467 F HA 0.584 5.107 4.527 -0.007 0.000 0.311 467 F C -0.140 175.719 175.800 0.099 0.000 1.076 467 F CA -0.831 57.218 58.000 0.081 0.000 0.937 467 F CB 1.642 40.680 39.000 0.063 0.000 1.282 467 F HN 0.803 nan 8.300 nan 0.000 0.460 468 N N 0.557 119.450 118.700 0.321 0.000 2.418 468 N HA 0.208 4.944 4.740 -0.007 0.000 0.283 468 N C 0.302 175.934 175.510 0.203 0.000 1.267 468 N CA -0.620 52.571 53.050 0.235 0.000 0.975 468 N CB 0.503 39.139 38.487 0.247 0.000 1.167 468 N HN 0.589 nan 8.380 nan 0.000 0.581 469 K N -1.277 119.215 120.400 0.153 0.000 2.362 469 K HA 0.084 4.400 4.320 -0.007 0.000 0.200 469 K C 0.408 177.061 176.600 0.089 0.000 1.046 469 K CA 0.614 56.967 56.287 0.109 0.000 0.952 469 K CB -0.054 32.498 32.500 0.086 0.000 0.753 469 K HN 0.413 nan 8.250 nan 0.000 0.466 470 N N -0.773 118.002 118.700 0.125 0.000 2.299 470 N HA 0.011 4.747 4.740 -0.007 0.000 0.187 470 N C 0.848 176.424 175.510 0.110 0.000 1.099 470 N CA 0.976 54.100 53.050 0.122 0.000 0.867 470 N CB 1.338 39.921 38.487 0.160 0.000 0.974 470 N HN 0.331 nan 8.380 nan 0.000 0.477 471 G N 0.906 109.765 108.800 0.098 0.000 2.175 471 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.244 471 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.244 471 G C -0.488 174.453 174.900 0.068 0.000 0.982 471 G CA -0.142 44.944 45.100 -0.024 0.000 0.641 471 G HN 0.309 nan 8.290 nan 0.000 0.527 472 D N 1.238 121.746 120.400 0.180 0.000 2.304 472 D HA 0.526 5.162 4.640 -0.007 0.000 0.250 472 D C 0.805 177.260 176.300 0.260 0.000 1.107 472 D CA 0.487 54.577 54.000 0.150 0.000 0.885 472 D CB 1.568 42.341 40.800 -0.044 0.000 1.192 472 D HN 0.592 nan 8.370 nan 0.000 0.436 473 A N 3.648 126.591 122.820 0.206 0.000 2.477 473 A HA 0.288 4.604 4.320 -0.007 0.000 0.246 473 A C -2.040 175.602 177.584 0.098 0.000 1.078 473 A CA -0.995 51.086 52.037 0.074 0.000 0.770 473 A CB -0.171 18.807 19.000 -0.037 0.000 1.011 473 A HN 0.351 nan 8.150 nan 0.000 0.494 474 P HA 0.085 nan 4.420 nan 0.000 0.266 474 P C 0.267 177.723 177.300 0.261 0.000 1.195 474 P CA 0.407 63.715 63.100 0.348 0.000 0.768 474 P CB 0.521 32.328 31.700 0.178 0.000 0.838 475 G N 4.298 113.406 108.800 0.513 0.000 2.448 475 G HA2 0.215 4.171 3.960 -0.007 0.000 0.309 475 G HA3 0.215 4.171 3.960 -0.007 0.000 0.309 475 G C 0.059 174.867 174.900 -0.153 0.000 1.027 475 G CA -0.568 44.606 45.100 0.122 0.000 1.104 475 G HN 0.333 nan 8.290 nan 0.000 0.428 476 R N 2.780 123.105 120.500 -0.293 0.000 2.295 476 R HA 0.391 4.727 4.340 -0.007 0.000 0.324 476 R C -1.102 175.068 176.300 -0.217 0.000 0.968 476 R CA -0.426 55.575 56.100 -0.165 0.000 0.837 476 R CB 1.448 31.723 30.300 -0.042 0.000 1.133 476 R HN 0.603 nan 8.270 nan 0.000 0.450 477 Y N 0.092 120.535 120.300 0.239 0.000 2.659 477 Y HA 0.340 4.886 4.550 -0.007 0.000 0.333 477 Y C 0.150 176.095 175.900 0.075 0.000 1.064 477 Y CA -1.088 57.118 58.100 0.178 0.000 1.141 477 Y CB 2.223 40.807 38.460 0.207 0.000 1.316 477 Y HN 0.337 nan 8.280 nan 0.000 0.509 478 D N 1.916 122.431 120.400 0.192 0.000 2.389 478 D HA 0.320 4.956 4.640 -0.007 0.000 0.256 478 D C -0.929 175.170 176.300 -0.335 0.000 1.239 478 D CA -0.162 53.750 54.000 -0.147 0.000 0.925 478 D CB 1.300 41.961 40.800 -0.232 0.000 1.145 478 D HN 0.375 nan 8.370 nan 0.000 0.542 479 I N 2.418 122.839 120.570 -0.247 0.000 2.505 479 I HA 0.147 4.313 4.170 -0.007 0.000 0.287 479 I C 0.251 176.166 176.117 -0.337 0.000 1.104 479 I CA 0.199 61.385 61.300 -0.191 0.000 1.387 479 I CB 0.042 38.007 38.000 -0.059 0.000 1.404 479 I HN 0.066 nan 8.210 nan 0.000 0.528 480 F N 4.355 124.309 119.950 0.007 0.000 2.523 480 F HA 0.546 5.069 4.527 -0.007 0.000 0.329 480 F C 0.243 176.070 175.800 0.044 0.000 1.061 480 F CA -0.627 57.405 58.000 0.053 0.000 0.967 480 F CB 1.686 40.744 39.000 0.097 0.000 1.218 480 F HN 0.385 nan 8.300 nan 0.000 0.480 481 Q N 1.664 121.638 119.800 0.289 0.000 2.271 481 Q HA 0.295 4.631 4.340 -0.007 0.000 0.268 481 Q C -2.012 174.019 176.000 0.051 0.000 1.021 481 Q CA -0.782 55.073 55.803 0.087 0.000 0.802 481 Q CB 1.501 30.172 28.738 -0.111 0.000 1.282 481 Q HN 0.654 nan 8.270 nan 0.000 0.431 482 Y N 2.785 122.992 120.300 -0.156 0.000 2.442 482 Y HA 0.260 4.806 4.550 -0.007 0.000 0.330 482 Y C -0.521 175.283 175.900 -0.159 0.000 1.129 482 Y CA 0.874 58.789 58.100 -0.308 0.000 1.365 482 Y CB 0.944 39.167 38.460 -0.396 0.000 1.233 482 Y HN 0.671 nan 8.280 nan 0.000 0.529 483 Q N 2.406 121.901 119.800 -0.508 0.000 2.389 483 Q HA 0.393 4.729 4.340 -0.007 0.000 0.277 483 Q C -0.258 175.548 176.000 -0.323 0.000 1.082 483 Q CA -0.572 55.065 55.803 -0.276 0.000 0.810 483 Q CB 2.411 31.032 28.738 -0.194 0.000 1.374 483 Q HN 0.751 nan 8.270 nan 0.000 0.422 484 T N -1.228 113.256 114.554 -0.118 0.000 3.010 484 T HA 0.015 4.361 4.350 -0.007 0.000 0.253 484 T C 1.329 176.009 174.700 -0.033 0.000 0.939 484 T CA 0.462 62.523 62.100 -0.065 0.000 0.910 484 T CB 0.305 69.201 68.868 0.046 0.000 1.226 484 T HN 0.555 nan 8.240 nan 0.000 0.508 485 T N 2.952 117.496 114.554 -0.017 0.000 2.469 485 T HA -0.130 4.216 4.350 -0.007 0.000 0.254 485 T C 1.025 175.717 174.700 -0.012 0.000 1.214 485 T CA 1.443 63.542 62.100 -0.002 0.000 1.202 485 T CB -0.441 68.431 68.868 0.007 0.000 0.864 485 T HN 0.221 nan 8.240 nan 0.000 0.408 486 N N 0.336 119.022 118.700 -0.023 0.000 2.515 486 N HA 0.219 4.955 4.740 -0.007 0.000 0.279 486 N C 0.733 176.223 175.510 -0.032 0.000 1.164 486 N CA 0.072 53.109 53.050 -0.022 0.000 0.982 486 N CB 1.053 39.529 38.487 -0.019 0.000 1.170 486 N HN 0.090 nan 8.380 nan 0.000 0.474 487 T N -0.121 114.418 114.554 -0.024 0.000 3.163 487 T HA -0.031 4.315 4.350 -0.007 0.000 0.260 487 T C 0.903 175.586 174.700 -0.028 0.000 1.156 487 T CA 0.917 63.002 62.100 -0.026 0.000 1.072 487 T CB -0.228 68.629 68.868 -0.017 0.000 0.937 487 T HN 0.549 nan 8.240 nan 0.000 0.528 488 T N 2.040 116.577 114.554 -0.028 0.000 3.107 488 T HA 0.065 4.411 4.350 -0.007 0.000 0.249 488 T C 1.277 175.954 174.700 -0.039 0.000 1.096 488 T CA 0.078 62.163 62.100 -0.026 0.000 1.012 488 T CB -0.216 68.641 68.868 -0.017 0.000 0.977 488 T HN 0.758 nan 8.240 nan 0.000 0.527 489 N N 0.030 118.695 118.700 -0.059 0.000 2.184 489 N HA 0.113 4.849 4.740 -0.007 0.000 0.234 489 N C -2.808 172.606 175.510 -0.161 0.000 1.282 489 N CA -0.908 52.087 53.050 -0.092 0.000 0.877 489 N CB 0.482 38.919 38.487 -0.084 0.000 1.184 489 N HN 0.128 nan 8.380 nan 0.000 0.510 490 P HA 0.307 nan 4.420 nan 0.000 0.273 490 P C 0.429 177.554 177.300 -0.291 0.000 1.319 490 P CA 1.009 63.980 63.100 -0.215 0.000 0.885 490 P CB 0.813 32.446 31.700 -0.112 0.000 1.015 491 G N 3.067 111.490 108.800 -0.629 0.000 2.315 491 G HA2 -0.038 3.918 3.960 -0.007 0.000 0.296 491 G HA3 -0.038 3.918 3.960 -0.007 0.000 0.296 491 G C -1.726 172.786 174.900 -0.647 0.000 1.289 491 G CA -0.974 43.745 45.100 -0.634 0.000 0.996 491 G HN 0.209 nan 8.290 nan 0.000 0.487 492 Y N 1.207 121.393 120.300 -0.190 0.000 2.436 492 Y HA 0.546 5.092 4.550 -0.007 0.000 0.336 492 Y C 1.341 177.248 175.900 0.010 0.000 1.049 492 Y CA 0.896 58.951 58.100 -0.075 0.000 1.294 492 Y CB 0.604 38.939 38.460 -0.209 0.000 1.179 492 Y HN 0.880 nan 8.280 nan 0.000 0.520 493 R N 3.328 123.965 120.500 0.227 0.000 2.474 493 R HA 0.598 4.934 4.340 -0.007 0.000 0.295 493 R C -1.050 175.475 176.300 0.375 0.000 0.980 493 R CA -1.086 55.149 56.100 0.224 0.000 0.934 493 R CB 0.700 31.031 30.300 0.052 0.000 1.101 493 R HN 0.864 nan 8.270 nan 0.000 0.469 494 L N 3.695 125.075 121.223 0.262 0.000 2.401 494 L HA 0.188 4.524 4.340 -0.007 0.000 0.283 494 L C 0.610 177.440 176.870 -0.066 0.000 1.151 494 L CA -0.188 54.642 54.840 -0.016 0.000 0.942 494 L CB 0.280 42.314 42.059 -0.041 0.000 1.283 494 L HN 0.778 nan 8.230 nan 0.000 0.442 495 I N 3.082 123.599 120.570 -0.088 0.000 2.353 495 I HA 0.145 4.311 4.170 -0.007 0.000 0.248 495 I C 1.283 177.355 176.117 -0.076 0.000 1.119 495 I CA 1.019 62.275 61.300 -0.072 0.000 1.417 495 I CB -1.284 36.672 38.000 -0.073 0.000 1.078 495 I HN 0.700 nan 8.210 nan 0.000 0.421 496 G N -1.657 107.077 108.800 -0.110 0.000 2.427 496 G HA2 0.579 4.535 3.960 -0.007 0.000 0.306 496 G HA3 0.579 4.535 3.960 -0.007 0.000 0.306 496 G C -1.320 173.538 174.900 -0.070 0.000 1.280 496 G CA 0.290 45.349 45.100 -0.067 0.000 0.837 496 G HN 0.326 nan 8.290 nan 0.000 0.482 497 Q N -1.775 118.029 119.800 0.007 0.000 2.495 497 Q HA 0.678 5.014 4.340 -0.007 0.000 0.287 497 Q C -1.741 174.377 176.000 0.197 0.000 1.078 497 Q CA -0.680 55.166 55.803 0.071 0.000 0.793 497 Q CB 2.555 31.304 28.738 0.019 0.000 1.459 497 Q HN 1.293 nan 8.270 nan 0.000 0.422 498 W N 2.132 123.491 121.300 0.099 0.000 2.423 498 W HA 0.395 5.051 4.660 -0.007 0.000 0.286 498 W C 1.034 177.601 176.519 0.080 0.000 1.001 498 W CA 0.250 57.680 57.345 0.141 0.000 1.643 498 W CB 1.547 31.191 29.460 0.307 0.000 1.593 498 W HN 1.032 nan 8.180 nan 0.000 0.403 499 T N -1.533 112.941 114.554 -0.133 0.000 2.812 499 T HA -0.049 4.297 4.350 -0.007 0.000 0.264 499 T C 0.936 175.423 174.700 -0.355 0.000 1.042 499 T CA 2.187 64.188 62.100 -0.165 0.000 1.140 499 T CB 0.204 68.974 68.868 -0.162 0.000 0.870 499 T HN 0.358 nan 8.240 nan 0.000 0.445 500 D N -0.829 119.068 120.400 -0.839 0.000 1.520 500 D HA 0.114 4.750 4.640 -0.007 0.000 0.776 500 D C -0.326 175.225 176.300 -1.248 0.000 0.570 500 D CA -0.283 52.994 54.000 -1.204 0.000 1.290 500 D CB 0.193 40.690 40.800 -0.504 0.000 1.181 500 D HN 0.373 nan 8.370 nan 0.000 0.425 501 E N 0.986 120.722 120.200 -0.774 0.000 2.301 501 E HA 0.419 4.765 4.350 -0.007 0.000 0.275 501 E C -0.970 175.274 176.600 -0.593 0.000 1.030 501 E CA -0.680 55.398 56.400 -0.536 0.000 0.852 501 E CB 1.206 30.731 29.700 -0.291 0.000 1.060 501 E HN 0.095 nan 8.360 nan 0.000 0.401 502 L N 3.756 124.776 121.223 -0.338 0.000 2.315 502 L HA 0.200 4.536 4.340 -0.007 0.000 0.283 502 L C -0.798 176.052 176.870 -0.034 0.000 1.089 502 L CA 0.407 55.196 54.840 -0.086 0.000 0.833 502 L CB 0.745 42.915 42.059 0.185 0.000 1.170 502 L HN 0.517 nan 8.230 nan 0.000 0.442 503 Q N 4.543 124.341 119.800 -0.003 0.000 2.325 503 Q HA 0.664 5.000 4.340 -0.007 0.000 0.262 503 Q C -1.657 174.356 176.000 0.021 0.000 0.968 503 Q CA -0.549 55.250 55.803 -0.006 0.000 0.877 503 Q CB 1.739 30.459 28.738 -0.029 0.000 1.253 503 Q HN 0.702 nan 8.270 nan 0.000 0.448 504 L N 3.901 125.128 121.223 0.006 0.000 2.580 504 L HA 0.423 4.759 4.340 -0.007 0.000 0.266 504 L C -1.784 175.078 176.870 -0.014 0.000 0.955 504 L CA -0.376 54.464 54.840 -0.000 0.000 0.886 504 L CB 1.834 43.901 42.059 0.013 0.000 1.263 504 L HN 0.573 nan 8.230 nan 0.000 0.406 505 N N 5.795 124.481 118.700 -0.024 0.000 2.438 505 N HA 0.415 5.151 4.740 -0.007 0.000 0.282 505 N C 0.344 175.839 175.510 -0.024 0.000 1.037 505 N CA -0.293 52.743 53.050 -0.022 0.000 0.942 505 N CB 2.190 40.663 38.487 -0.024 0.000 1.136 505 N HN 0.573 nan 8.380 nan 0.000 0.481 506 I N 0.205 120.769 120.570 -0.010 0.000 4.070 506 I HA 0.060 4.226 4.170 -0.007 0.000 0.328 506 I C 1.983 178.110 176.117 0.017 0.000 1.298 506 I CA 0.252 61.556 61.300 0.007 0.000 1.173 506 I CB 0.233 38.246 38.000 0.023 0.000 1.051 506 I HN 0.462 nan 8.210 nan 0.000 0.409 507 E N 1.087 121.291 120.200 0.006 0.000 2.170 507 E HA -0.130 4.216 4.350 -0.007 0.000 0.191 507 E C 0.907 177.503 176.600 -0.007 0.000 0.981 507 E CA 0.847 57.252 56.400 0.009 0.000 0.830 507 E CB 0.223 29.927 29.700 0.007 0.000 0.775 507 E HN 0.390 nan 8.360 nan 0.000 0.470 508 D N -0.141 120.245 120.400 -0.022 0.000 2.348 508 D HA 0.001 4.637 4.640 -0.007 0.000 0.216 508 D C 0.442 176.698 176.300 -0.072 0.000 0.970 508 D CA 0.453 54.431 54.000 -0.037 0.000 0.889 508 D CB 0.127 40.907 40.800 -0.033 0.000 0.912 508 D HN 0.114 nan 8.370 nan 0.000 0.524 509 M N 0.504 120.048 119.600 -0.094 0.000 2.250 509 M HA 0.185 4.661 4.480 -0.007 0.000 0.344 509 M C -0.340 175.836 176.300 -0.206 0.000 1.150 509 M CA 0.186 55.360 55.300 -0.210 0.000 1.147 509 M CB 1.277 33.735 32.600 -0.238 0.000 1.498 509 M HN -0.210 nan 8.290 nan 0.000 0.461 510 Q N 3.005 122.583 119.800 -0.369 0.000 2.364 510 Q HA 0.243 4.578 4.340 -0.007 0.000 0.257 510 Q C -2.315 173.538 176.000 -0.244 0.000 0.956 510 Q CA -0.431 55.260 55.803 -0.186 0.000 0.924 510 Q CB 1.268 29.966 28.738 -0.066 0.000 1.413 510 Q HN 0.782 nan 8.270 nan 0.000 0.418 511 W N 0.000 121.342 121.300 0.069 0.000 2.388 511 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 511 W CA 0.000 57.397 57.345 0.086 0.000 1.226 511 W CB 0.000 29.513 29.460 0.089 0.000 1.126 511 W HN 0.000 nan 8.180 nan 0.000 0.535