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 3lu1_1_D DATA FIRST_RESID 1 DATA SEQUENCE YMSRYEEITQ QLIFSPKTWL ITGVAGFIGS NLLEKLLKLN QVVIGLDNFS DATA SEQUENCE TGHQYNLDEV KTLVSTEQWS RFCFIEGDIR DLTTCEQVMK GVDHVLHQAA DATA SEQUENCE LGSVPRSIVD PITTNATNIT GFLNILHAAK NAQVQSFTYA ASSSTYGDHP DATA SEQUENCE ALPKVEENIG NPLSPYAVTK YVNEIYAQVY ARTYGFKTIG LRYFNVFGRR DATA SEQUENCE QDPNGAYAAV IPKWTAAMLK GDDVYINGDG ETSRDFCYID NVIQMNILSA DATA SEQUENCE LAKDSAKDNI YNVAVGDRTT LNELSGYIYD ELNLIHHXXX XXIKYREFRS DATA SEQUENCE GDVRHSQADV TKAIDLLKYR PNIKIREGLR LSMPWYVRFL K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.907 175.900 0.012 0.000 1.272 1 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 1 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 2 M N 2.241 121.958 119.600 0.194 0.000 2.182 2 M HA 0.332 4.814 4.480 0.004 0.000 0.285 2 M C 0.446 176.842 176.300 0.160 0.000 0.956 2 M CA -0.124 55.276 55.300 0.167 0.000 0.878 2 M CB 1.385 34.124 32.600 0.232 0.000 1.373 2 M HN 0.708 nan 8.290 nan 0.000 0.393 3 S N 0.753 116.523 115.700 0.117 0.000 2.355 3 S HA -0.116 4.356 4.470 0.004 0.000 0.222 3 S C 1.899 176.542 174.600 0.070 0.000 1.031 3 S CA 1.432 59.673 58.200 0.069 0.000 0.993 3 S CB -0.030 63.189 63.200 0.031 0.000 0.859 3 S HN 0.632 nan 8.310 nan 0.000 0.453 4 R N 0.746 121.299 120.500 0.088 0.000 2.080 4 R HA -0.106 4.236 4.340 0.004 0.000 0.236 4 R C 2.046 178.439 176.300 0.154 0.000 1.137 4 R CA 1.619 57.777 56.100 0.095 0.000 0.943 4 R CB -1.270 29.080 30.300 0.083 0.000 0.846 4 R HN 0.446 nan 8.270 nan 0.000 0.431 5 Y N 1.475 121.791 120.300 0.027 0.000 2.151 5 Y HA -0.207 4.345 4.550 0.004 0.000 0.284 5 Y C 1.981 177.894 175.900 0.022 0.000 1.166 5 Y CA 2.165 60.280 58.100 0.025 0.000 1.163 5 Y CB -0.612 37.865 38.460 0.029 0.000 0.974 5 Y HN 0.322 nan 8.280 nan 0.000 0.511 6 E N -0.451 119.751 120.200 0.003 0.000 2.038 6 E HA -0.240 4.112 4.350 0.004 0.000 0.195 6 E C 2.311 178.886 176.600 -0.043 0.000 1.000 6 E CA 1.367 57.716 56.400 -0.086 0.000 0.803 6 E CB -0.196 29.490 29.700 -0.022 0.000 0.750 6 E HN 0.393 nan 8.360 nan 0.000 0.448 7 E N 0.595 120.800 120.200 0.009 0.000 2.051 7 E HA -0.182 4.170 4.350 0.004 0.000 0.192 7 E C 2.148 178.770 176.600 0.035 0.000 0.991 7 E CA 0.908 57.318 56.400 0.016 0.000 0.799 7 E CB -0.172 29.543 29.700 0.024 0.000 0.748 7 E HN 0.336 nan 8.360 nan 0.000 0.449 8 I N 1.112 121.721 120.570 0.065 0.000 2.226 8 I HA -0.281 3.891 4.170 0.004 0.000 0.245 8 I C 2.513 178.678 176.117 0.080 0.000 1.100 8 I CA 1.760 63.114 61.300 0.091 0.000 1.374 8 I CB -0.410 37.671 38.000 0.134 0.000 1.057 8 I HN 0.218 nan 8.210 nan 0.000 0.413 9 T N -1.802 112.765 114.554 0.021 0.000 2.867 9 T HA -0.196 4.156 4.350 0.004 0.000 0.268 9 T C 1.734 176.435 174.700 0.002 0.000 1.057 9 T CA 0.963 63.045 62.100 -0.029 0.000 1.136 9 T CB -0.362 68.387 68.868 -0.198 0.000 0.874 9 T HN 0.411 nan 8.240 nan 0.000 0.466 10 Q N 0.863 120.667 119.800 0.005 0.000 2.079 10 Q HA -0.101 4.241 4.340 0.004 0.000 0.200 10 Q C 2.733 178.787 176.000 0.090 0.000 0.974 10 Q CA 1.365 57.187 55.803 0.031 0.000 0.840 10 Q CB -0.257 28.485 28.738 0.006 0.000 0.898 10 Q HN 0.661 nan 8.270 nan 0.000 0.430 11 Q N 0.424 120.281 119.800 0.096 0.000 2.077 11 Q HA -0.197 4.145 4.340 0.004 0.000 0.206 11 Q C 2.206 178.315 176.000 0.182 0.000 0.989 11 Q CA 1.252 57.143 55.803 0.147 0.000 0.853 11 Q CB -0.200 28.610 28.738 0.121 0.000 0.907 11 Q HN 0.398 nan 8.270 nan 0.000 0.418 12 L N 0.151 121.466 121.223 0.152 0.000 2.046 12 L HA -0.214 4.128 4.340 0.004 0.000 0.208 12 L C 2.336 179.294 176.870 0.146 0.000 1.077 12 L CA 1.005 55.948 54.840 0.172 0.000 0.747 12 L CB -0.390 41.780 42.059 0.185 0.000 0.896 12 L HN 0.264 nan 8.230 nan 0.000 0.432 13 I N -1.109 119.535 120.570 0.123 0.000 2.286 13 I HA -0.327 3.845 4.170 0.004 0.000 0.248 13 I C 2.417 178.626 176.117 0.153 0.000 1.115 13 I CA 1.361 62.727 61.300 0.110 0.000 1.392 13 I CB -0.282 37.767 38.000 0.082 0.000 1.065 13 I HN 0.180 nan 8.210 nan 0.000 0.418 14 F N 0.644 120.618 119.950 0.040 0.000 2.234 14 F HA 0.026 4.555 4.527 0.004 0.000 0.296 14 F C 1.647 177.476 175.800 0.047 0.000 1.089 14 F CA 0.747 58.770 58.000 0.037 0.000 1.343 14 F CB 0.172 39.190 39.000 0.030 0.000 1.040 14 F HN -0.156 nan 8.300 nan 0.000 0.498 15 S N 1.870 117.533 115.700 -0.062 0.000 2.158 15 S HA 0.416 4.888 4.470 0.004 0.000 0.160 15 S C -2.721 171.887 174.600 0.014 0.000 1.693 15 S CA -1.590 56.526 58.200 -0.140 0.000 1.251 15 S CB -0.119 63.038 63.200 -0.072 0.000 1.153 15 S HN -0.125 nan 8.310 nan 0.000 0.439 16 P HA 0.256 nan 4.420 nan 0.000 0.268 16 P C -0.365 177.015 177.300 0.133 0.000 1.205 16 P CA -0.198 62.973 63.100 0.118 0.000 0.771 16 P CB 0.549 32.301 31.700 0.087 0.000 0.858 17 K N 1.210 121.757 120.400 0.244 0.000 2.313 17 K HA 0.530 4.853 4.320 0.004 0.000 0.235 17 K C -0.228 176.495 176.600 0.206 0.000 1.035 17 K CA -0.577 55.794 56.287 0.140 0.000 0.868 17 K CB 0.883 33.419 32.500 0.061 0.000 1.232 17 K HN 0.227 nan 8.250 nan 0.000 0.459 18 T N 1.274 115.856 114.554 0.046 0.000 2.767 18 T HA 0.396 4.748 4.350 0.004 0.000 0.288 18 T C -0.730 173.999 174.700 0.049 0.000 0.963 18 T CA -0.472 61.703 62.100 0.124 0.000 1.019 18 T CB 0.185 69.082 68.868 0.049 0.000 0.923 18 T HN 0.253 nan 8.240 nan 0.000 0.468 19 W N 2.526 123.879 121.300 0.089 0.000 2.639 19 W HA 0.698 5.360 4.660 0.003 0.000 0.347 19 W C -0.620 175.942 176.519 0.071 0.000 1.067 19 W CA -1.108 56.295 57.345 0.098 0.000 1.218 19 W CB 0.913 30.419 29.460 0.076 0.000 1.393 19 W HN 0.374 nan 8.180 nan 0.000 0.557 20 L N 3.974 125.368 121.223 0.285 0.000 2.325 20 L HA 0.629 4.971 4.340 0.004 0.000 0.281 20 L C -1.092 175.888 176.870 0.185 0.000 1.004 20 L CA -0.678 54.279 54.840 0.195 0.000 0.823 20 L CB 0.637 42.767 42.059 0.119 0.000 1.236 20 L HN 0.351 nan 8.230 nan 0.000 0.415 21 I N 4.380 125.044 120.570 0.157 0.000 2.355 21 I HA 0.371 4.543 4.170 0.004 0.000 0.288 21 I C 0.149 176.328 176.117 0.105 0.000 0.999 21 I CA -0.540 60.824 61.300 0.106 0.000 1.163 21 I CB 1.692 39.722 38.000 0.050 0.000 1.316 21 I HN 0.659 nan 8.210 nan 0.000 0.454 22 T N 1.307 115.916 114.554 0.093 0.000 2.882 22 T HA 0.556 4.908 4.350 0.004 0.000 0.287 22 T C 0.955 175.669 174.700 0.022 0.000 0.992 22 T CA -0.013 62.136 62.100 0.082 0.000 1.076 22 T CB 1.613 70.580 68.868 0.166 0.000 0.961 22 T HN 1.063 nan 8.240 nan 0.000 0.490 23 G N 1.137 109.953 108.800 0.028 0.000 2.160 23 G HA2 -0.275 3.687 3.960 0.004 0.000 0.244 23 G HA3 -0.275 3.687 3.960 0.004 0.000 0.244 23 G C 0.702 175.622 174.900 0.034 0.000 1.022 23 G CA 0.154 45.262 45.100 0.014 0.000 0.741 23 G HN 1.206 nan 8.290 nan 0.000 0.508 24 V N -0.236 119.726 119.914 0.079 0.000 2.594 24 V HA 0.182 4.304 4.120 0.004 0.000 0.253 24 V C 2.619 178.754 176.094 0.069 0.000 1.069 24 V CA 2.791 65.136 62.300 0.075 0.000 1.082 24 V CB -0.218 31.699 31.823 0.156 0.000 0.680 24 V HN 1.310 nan 8.190 nan 0.000 0.469 25 A N -0.554 122.324 122.820 0.097 0.000 2.238 25 A HA 0.475 4.797 4.320 0.004 0.000 0.208 25 A C 1.270 178.914 177.584 0.100 0.000 1.177 25 A CA 0.634 52.729 52.037 0.096 0.000 0.804 25 A CB -0.702 18.382 19.000 0.140 0.000 0.823 25 A HN 0.641 nan 8.150 nan 0.000 0.482 26 G N -2.148 106.700 108.800 0.080 0.000 2.537 26 G HA2 0.371 4.333 3.960 0.004 0.000 0.297 26 G HA3 0.371 4.333 3.960 0.004 0.000 0.297 26 G C 0.607 175.584 174.900 0.129 0.000 1.310 26 G CA -0.134 45.034 45.100 0.113 0.000 1.027 26 G HN 0.150 nan 8.290 nan 0.000 0.505 27 F N 0.052 120.000 119.950 -0.003 0.000 2.025 27 F HA -0.120 4.409 4.527 0.003 0.000 0.297 27 F C 2.340 178.069 175.800 -0.119 0.000 1.132 27 F CA 1.706 59.664 58.000 -0.070 0.000 1.191 27 F CB -0.520 38.448 39.000 -0.052 0.000 0.963 27 F HN 0.215 nan 8.300 nan 0.000 0.481 28 I N 0.222 120.460 120.570 -0.553 0.000 2.353 28 I HA -0.113 4.059 4.170 0.004 0.000 0.248 28 I C 2.761 178.677 176.117 -0.334 0.000 1.119 28 I CA 1.131 62.029 61.300 -0.670 0.000 1.417 28 I CB -1.294 36.361 38.000 -0.574 0.000 1.078 28 I HN 0.340 nan 8.210 nan 0.000 0.421 29 G N 0.923 109.617 108.800 -0.176 0.000 2.446 29 G HA2 -0.312 3.650 3.960 0.004 0.000 0.217 29 G HA3 -0.312 3.650 3.960 0.004 0.000 0.217 29 G C 1.813 176.643 174.900 -0.116 0.000 1.168 29 G CA 1.287 46.324 45.100 -0.105 0.000 0.771 29 G HN 0.507 nan 8.290 nan 0.000 0.551 30 S N 0.672 116.318 115.700 -0.091 0.000 2.383 30 S HA -0.084 4.388 4.470 0.004 0.000 0.227 30 S C 2.059 176.582 174.600 -0.128 0.000 1.026 30 S CA 1.182 59.335 58.200 -0.078 0.000 0.981 30 S CB -0.406 62.793 63.200 -0.002 0.000 0.818 30 S HN 0.371 nan 8.310 nan 0.000 0.472 31 N N 1.766 120.355 118.700 -0.186 0.000 2.166 31 N HA 0.060 4.802 4.740 0.004 0.000 0.186 31 N C 1.722 177.100 175.510 -0.220 0.000 1.019 31 N CA 1.255 54.170 53.050 -0.226 0.000 0.856 31 N CB -0.416 37.866 38.487 -0.342 0.000 0.993 31 N HN 0.413 nan 8.380 nan 0.000 0.426 32 L N 0.544 121.629 121.223 -0.229 0.000 2.141 32 L HA -0.127 4.215 4.340 0.004 0.000 0.209 32 L C 2.307 179.034 176.870 -0.238 0.000 1.094 32 L CA 0.397 55.103 54.840 -0.222 0.000 0.763 32 L CB -0.248 41.696 42.059 -0.192 0.000 0.908 32 L HN 0.123 nan 8.230 nan 0.000 0.437 33 L N -0.184 120.901 121.223 -0.229 0.000 2.093 33 L HA -0.202 4.140 4.340 0.004 0.000 0.208 33 L C 2.371 179.108 176.870 -0.222 0.000 1.085 33 L CA 1.693 56.361 54.840 -0.287 0.000 0.755 33 L CB -0.463 41.382 42.059 -0.356 0.000 0.904 33 L HN 0.237 nan 8.230 nan 0.000 0.435 34 E N -0.344 119.763 120.200 -0.154 0.000 2.012 34 E HA -0.347 4.005 4.350 0.004 0.000 0.197 34 E C 2.209 178.741 176.600 -0.113 0.000 1.007 34 E CA 1.822 58.164 56.400 -0.097 0.000 0.816 34 E CB -0.101 29.551 29.700 -0.081 0.000 0.762 34 E HN 0.374 nan 8.360 nan 0.000 0.451 35 K N 0.580 120.897 120.400 -0.139 0.000 2.020 35 K HA -0.165 4.158 4.320 0.004 0.000 0.212 35 K C 2.186 178.669 176.600 -0.196 0.000 1.050 35 K CA 1.430 57.633 56.287 -0.141 0.000 0.929 35 K CB -0.386 32.039 32.500 -0.123 0.000 0.714 35 K HN 0.141 nan 8.250 nan 0.000 0.443 36 L N 0.320 121.365 121.223 -0.296 0.000 2.079 36 L HA -0.190 4.152 4.340 0.004 0.000 0.210 36 L C 2.339 179.056 176.870 -0.254 0.000 1.081 36 L CA 1.139 55.731 54.840 -0.413 0.000 0.752 36 L CB -0.415 41.261 42.059 -0.638 0.000 0.896 36 L HN 0.229 nan 8.230 nan 0.000 0.433 37 L N -0.659 120.460 121.223 -0.175 0.000 2.109 37 L HA -0.161 4.181 4.340 0.004 0.000 0.207 37 L C 2.542 179.392 176.870 -0.035 0.000 1.086 37 L CA 1.045 55.840 54.840 -0.074 0.000 0.760 37 L CB -0.437 41.609 42.059 -0.021 0.000 0.910 37 L HN 0.179 nan 8.230 nan 0.000 0.437 38 K N 0.423 120.793 120.400 -0.050 0.000 2.152 38 K HA -0.136 4.186 4.320 0.004 0.000 0.206 38 K C 1.679 178.254 176.600 -0.040 0.000 1.048 38 K CA 1.139 57.405 56.287 -0.035 0.000 0.933 38 K CB -0.113 32.359 32.500 -0.047 0.000 0.721 38 K HN 0.309 nan 8.250 nan 0.000 0.447 39 L N 0.921 122.102 121.223 -0.070 0.000 2.629 39 L HA 0.066 4.409 4.340 0.004 0.000 0.230 39 L C -0.180 176.681 176.870 -0.015 0.000 1.151 39 L CA -0.123 54.685 54.840 -0.053 0.000 0.924 39 L CB -0.349 41.655 42.059 -0.091 0.000 1.137 39 L HN 0.266 nan 8.230 nan 0.000 0.457 40 N N 0.147 118.842 118.700 -0.007 0.000 2.741 40 N HA -0.152 4.591 4.740 0.004 0.000 0.250 40 N C -0.138 175.397 175.510 0.041 0.000 1.115 40 N CA 0.648 53.712 53.050 0.024 0.000 0.724 40 N CB -0.625 37.883 38.487 0.036 0.000 1.090 40 N HN 0.447 nan 8.380 nan 0.000 0.558 41 Q N 0.247 120.057 119.800 0.017 0.000 2.306 41 Q HA 0.373 4.715 4.340 0.004 0.000 0.241 41 Q C 0.517 176.581 176.000 0.107 0.000 0.948 41 Q CA -0.329 55.528 55.803 0.090 0.000 0.886 41 Q CB 1.332 30.058 28.738 -0.019 0.000 1.227 41 Q HN 0.042 nan 8.270 nan 0.000 0.457 42 V N 2.183 122.213 119.914 0.193 0.000 2.408 42 V HA 0.189 4.312 4.120 0.004 0.000 0.267 42 V C -0.010 176.225 176.094 0.236 0.000 1.047 42 V CA -0.355 62.046 62.300 0.168 0.000 0.937 42 V CB 1.111 33.016 31.823 0.136 0.000 0.999 42 V HN 0.418 nan 8.190 nan 0.000 0.472 43 V N 6.470 126.500 119.914 0.193 0.000 2.444 43 V HA 0.465 4.587 4.120 0.004 0.000 0.294 43 V C -0.141 176.151 176.094 0.329 0.000 1.022 43 V CA -0.570 61.869 62.300 0.232 0.000 0.850 43 V CB 1.859 33.715 31.823 0.056 0.000 0.992 43 V HN 0.593 nan 8.190 nan 0.000 0.426 44 I N 4.140 124.865 120.570 0.260 0.000 2.331 44 I HA 0.573 4.746 4.170 0.004 0.000 0.292 44 I C 0.788 177.071 176.117 0.276 0.000 0.998 44 I CA 0.144 61.570 61.300 0.210 0.000 1.267 44 I CB 1.257 39.315 38.000 0.098 0.000 1.386 44 I HN 0.694 nan 8.210 nan 0.000 0.476 45 G N 6.271 115.298 108.800 0.378 0.000 2.461 45 G HA2 0.621 4.584 3.960 0.004 0.000 0.323 45 G HA3 0.621 4.584 3.960 0.004 0.000 0.323 45 G C -1.587 173.388 174.900 0.126 0.000 1.229 45 G CA -0.402 44.953 45.100 0.424 0.000 0.941 45 G HN 0.435 nan 8.290 nan 0.000 0.477 46 L N 1.748 123.017 121.223 0.076 0.000 2.381 46 L HA 0.790 5.132 4.340 0.004 0.000 0.274 46 L C -1.279 175.582 176.870 -0.015 0.000 0.988 46 L CA -0.617 54.166 54.840 -0.095 0.000 0.824 46 L CB 2.109 44.127 42.059 -0.068 0.000 1.263 46 L HN 0.517 nan 8.230 nan 0.000 0.410 47 D N 2.096 122.420 120.400 -0.126 0.000 2.623 47 D HA 0.297 4.939 4.640 0.004 0.000 0.241 47 D C -0.704 175.402 176.300 -0.324 0.000 1.241 47 D CA -0.161 53.769 54.000 -0.118 0.000 0.788 47 D CB 2.026 42.827 40.800 0.002 0.000 1.413 47 D HN 0.663 nan 8.370 nan 0.000 0.429 48 N N 1.149 119.684 118.700 -0.276 0.000 2.177 48 N HA 0.049 4.791 4.740 0.004 0.000 0.218 48 N C 0.128 175.584 175.510 -0.089 0.000 1.182 48 N CA -0.161 52.767 53.050 -0.202 0.000 0.882 48 N CB -0.292 38.161 38.487 -0.056 0.000 1.052 48 N HN 0.391 nan 8.380 nan 0.000 0.519 49 F N 0.800 120.794 119.950 0.073 0.000 3.090 49 F HA -0.296 4.233 4.527 0.004 0.000 0.282 49 F C 1.611 177.386 175.800 -0.041 0.000 0.923 49 F CA 0.498 58.493 58.000 -0.008 0.000 0.977 49 F CB -2.694 36.314 39.000 0.014 0.000 0.954 49 F HN 0.228 nan 8.300 nan 0.000 0.695 50 S N -0.496 115.256 115.700 0.086 0.000 2.355 50 S HA -0.148 4.325 4.470 0.004 0.000 0.210 50 S C 1.999 176.616 174.600 0.029 0.000 1.035 50 S CA 1.478 59.716 58.200 0.064 0.000 1.011 50 S CB -0.836 62.398 63.200 0.055 0.000 1.000 50 S HN 0.597 nan 8.310 nan 0.000 0.423 51 T N -0.921 113.646 114.554 0.022 0.000 3.044 51 T HA 0.397 4.749 4.350 0.004 0.000 0.250 51 T C 0.988 175.633 174.700 -0.093 0.000 1.081 51 T CA 0.193 62.304 62.100 0.018 0.000 1.040 51 T CB -0.530 68.396 68.868 0.097 0.000 0.962 51 T HN 0.555 nan 8.240 nan 0.000 0.506 52 G N 0.348 109.100 108.800 -0.080 0.000 2.599 52 G HA2 0.514 4.476 3.960 0.004 0.000 0.264 52 G HA3 0.514 4.476 3.960 0.004 0.000 0.264 52 G C -0.982 173.760 174.900 -0.264 0.000 1.200 52 G CA -0.543 44.527 45.100 -0.050 0.000 0.896 52 G HN 0.509 nan 8.290 nan 0.000 0.536 53 H N -0.607 118.500 119.070 0.061 0.000 2.894 53 H HA 0.185 4.743 4.556 0.003 0.000 0.367 53 H C 0.634 175.849 175.328 -0.189 0.000 1.144 53 H CA -0.532 55.372 56.048 -0.240 0.000 1.180 53 H CB 2.517 31.666 29.762 -1.021 0.000 1.758 53 H HN 0.555 nan 8.280 nan 0.000 0.541 54 Q N 2.142 121.831 119.800 -0.184 0.000 2.096 54 Q HA -0.187 4.155 4.340 0.004 0.000 0.204 54 Q C 1.664 177.671 176.000 0.011 0.000 0.982 54 Q CA 2.216 57.937 55.803 -0.137 0.000 0.850 54 Q CB -0.267 28.332 28.738 -0.232 0.000 0.901 54 Q HN 0.721 nan 8.270 nan 0.000 0.422 55 Y N -1.337 119.055 120.300 0.153 0.000 2.352 55 Y HA 0.037 4.589 4.550 0.003 0.000 0.292 55 Y C 1.539 177.543 175.900 0.174 0.000 1.136 55 Y CA 1.053 59.240 58.100 0.144 0.000 1.227 55 Y CB -0.878 37.673 38.460 0.152 0.000 0.991 55 Y HN 0.082 nan 8.280 nan 0.000 0.545 56 N N 1.016 119.838 118.700 0.202 0.000 2.188 56 N HA -0.083 4.659 4.740 0.004 0.000 0.184 56 N C 1.752 177.366 175.510 0.175 0.000 1.018 56 N CA 1.441 54.627 53.050 0.226 0.000 0.858 56 N CB -0.342 38.234 38.487 0.148 0.000 0.989 56 N HN 0.438 nan 8.380 nan 0.000 0.426 57 L N 0.826 122.143 121.223 0.156 0.000 2.072 57 L HA -0.114 4.228 4.340 0.004 0.000 0.205 57 L C 1.569 178.568 176.870 0.216 0.000 1.079 57 L CA 0.959 55.934 54.840 0.225 0.000 0.752 57 L CB -0.376 41.800 42.059 0.194 0.000 0.906 57 L HN 0.012 nan 8.230 nan 0.000 0.436 58 D N 0.064 120.545 120.400 0.135 0.000 2.117 58 D HA -0.225 4.417 4.640 0.004 0.000 0.197 58 D C 2.003 178.306 176.300 0.005 0.000 0.987 58 D CA 1.126 55.144 54.000 0.031 0.000 0.829 58 D CB -0.043 40.799 40.800 0.070 0.000 0.961 58 D HN 0.363 nan 8.370 nan 0.000 0.460 59 E N 0.440 120.706 120.200 0.111 0.000 2.110 59 E HA -0.129 4.223 4.350 0.004 0.000 0.193 59 E C 2.074 178.710 176.600 0.060 0.000 0.988 59 E CA 0.550 57.019 56.400 0.114 0.000 0.804 59 E CB 0.230 30.067 29.700 0.230 0.000 0.745 59 E HN 0.009 nan 8.360 nan 0.000 0.458 60 V N 1.137 121.095 119.914 0.074 0.000 2.427 60 V HA -0.239 3.883 4.120 0.004 0.000 0.248 60 V C 2.396 178.487 176.094 -0.004 0.000 1.051 60 V CA 1.921 64.269 62.300 0.080 0.000 1.048 60 V CB -0.418 31.500 31.823 0.158 0.000 0.666 60 V HN 0.229 nan 8.190 nan 0.000 0.456 61 K N 0.600 120.838 120.400 -0.270 0.000 2.103 61 K HA -0.206 4.117 4.320 0.004 0.000 0.207 61 K C 2.116 178.518 176.600 -0.330 0.000 1.048 61 K CA 1.946 57.816 56.287 -0.695 0.000 0.930 61 K CB -0.304 31.453 32.500 -1.239 0.000 0.716 61 K HN 0.665 nan 8.250 nan 0.000 0.444 62 T N -1.562 112.879 114.554 -0.188 0.000 3.118 62 T HA 0.006 4.358 4.350 0.004 0.000 0.260 62 T C 1.386 176.057 174.700 -0.047 0.000 1.139 62 T CA 0.556 62.594 62.100 -0.103 0.000 1.085 62 T CB -0.028 68.804 68.868 -0.059 0.000 0.934 62 T HN 0.179 nan 8.240 nan 0.000 0.518 63 L N 0.461 121.667 121.223 -0.028 0.000 2.693 63 L HA 0.484 4.827 4.340 0.004 0.000 0.235 63 L C -0.283 176.595 176.870 0.014 0.000 1.127 63 L CA -0.325 54.517 54.840 0.004 0.000 0.914 63 L CB 0.874 42.946 42.059 0.021 0.000 1.193 63 L HN 0.115 nan 8.230 nan 0.000 0.502 64 V N -0.528 119.395 119.914 0.016 0.000 2.808 64 V HA 0.237 4.359 4.120 0.004 0.000 0.308 64 V C 0.096 176.228 176.094 0.064 0.000 1.099 64 V CA -0.881 61.456 62.300 0.061 0.000 0.920 64 V CB 2.418 34.325 31.823 0.140 0.000 1.014 64 V HN 0.270 nan 8.190 nan 0.000 0.425 65 S N 2.534 118.278 115.700 0.072 0.000 2.559 65 S HA -0.011 4.461 4.470 0.004 0.000 0.282 65 S C 1.588 176.262 174.600 0.122 0.000 1.336 65 S CA 0.616 58.859 58.200 0.072 0.000 1.037 65 S CB 1.122 64.361 63.200 0.065 0.000 0.853 65 S HN 1.283 nan 8.310 nan 0.000 0.523 66 T N -0.350 114.264 114.554 0.099 0.000 2.746 66 T HA -0.189 4.163 4.350 0.004 0.000 0.267 66 T C 1.506 176.329 174.700 0.205 0.000 1.039 66 T CA 1.490 63.679 62.100 0.149 0.000 1.142 66 T CB -0.782 68.142 68.868 0.095 0.000 0.866 66 T HN 0.821 nan 8.240 nan 0.000 0.444 67 E N 0.958 121.241 120.200 0.139 0.000 2.077 67 E HA -0.224 4.128 4.350 0.004 0.000 0.193 67 E C 2.513 179.195 176.600 0.138 0.000 0.989 67 E CA 1.260 57.733 56.400 0.122 0.000 0.800 67 E CB -0.191 29.559 29.700 0.083 0.000 0.746 67 E HN 0.693 nan 8.360 nan 0.000 0.452 68 Q N -0.393 119.494 119.800 0.145 0.000 2.124 68 Q HA -0.178 4.165 4.340 0.004 0.000 0.202 68 Q C 1.921 178.043 176.000 0.204 0.000 0.977 68 Q CA 1.448 57.336 55.803 0.141 0.000 0.850 68 Q CB -0.336 28.473 28.738 0.119 0.000 0.901 68 Q HN 0.547 nan 8.270 nan 0.000 0.429 69 W N 1.075 122.421 121.300 0.078 0.000 2.519 69 W HA -0.081 4.581 4.660 0.003 0.000 0.266 69 W C 1.747 178.360 176.519 0.158 0.000 1.253 69 W CA 1.612 59.035 57.345 0.129 0.000 1.274 69 W CB 0.029 29.558 29.460 0.114 0.000 1.114 69 W HN 0.176 nan 8.180 nan 0.000 0.596 70 S N 0.743 116.560 115.700 0.195 0.000 2.515 70 S HA -0.070 4.403 4.470 0.004 0.000 0.231 70 S C 1.554 176.159 174.600 0.009 0.000 0.987 70 S CA 0.509 58.763 58.200 0.089 0.000 0.936 70 S CB -0.449 62.825 63.200 0.125 0.000 0.766 70 S HN 0.334 nan 8.310 nan 0.000 0.528 71 R N -0.347 120.169 120.500 0.028 0.000 2.297 71 R HA 0.275 4.617 4.340 0.004 0.000 0.197 71 R C -0.282 176.047 176.300 0.049 0.000 0.943 71 R CA -0.108 56.013 56.100 0.035 0.000 1.038 71 R CB -0.053 30.284 30.300 0.061 0.000 0.957 71 R HN 0.468 nan 8.270 nan 0.000 0.484 72 F N 1.473 121.272 119.950 -0.251 0.000 2.424 72 F HA 0.185 4.715 4.527 0.004 0.000 0.356 72 F C -0.349 175.287 175.800 -0.274 0.000 1.110 72 F CA -1.910 55.896 58.000 -0.324 0.000 1.161 72 F CB 0.637 39.263 39.000 -0.623 0.000 1.115 72 F HN -0.129 nan 8.300 nan 0.000 0.507 73 C N 9.115 128.204 119.300 -0.351 0.000 2.271 73 C HA 0.520 4.982 4.460 0.004 0.000 0.323 73 C C -0.776 173.841 174.990 -0.622 0.000 1.245 73 C CA -0.891 57.856 59.018 -0.453 0.000 1.548 73 C CB -1.563 26.071 27.740 -0.178 0.000 2.214 73 C HN 0.717 nan 8.230 nan 0.000 0.477 74 F N 6.794 126.164 119.950 -0.968 0.000 2.408 74 F HA 0.763 5.292 4.527 0.003 0.000 0.344 74 F C -0.430 175.216 175.800 -0.257 0.000 1.112 74 F CA -0.920 56.694 58.000 -0.643 0.000 1.096 74 F CB 0.714 39.352 39.000 -0.605 0.000 1.129 74 F HN 0.516 nan 8.300 nan 0.000 0.486 75 I N 5.464 125.384 120.570 -1.083 0.000 2.439 75 I HA 0.198 4.371 4.170 0.004 0.000 0.285 75 I C -0.607 174.824 176.117 -1.143 0.000 1.021 75 I CA -0.621 60.190 61.300 -0.815 0.000 1.091 75 I CB 1.747 39.502 38.000 -0.408 0.000 1.242 75 I HN 0.577 nan 8.210 nan 0.000 0.439 76 E N 5.158 124.877 120.200 -0.801 0.000 2.290 76 E HA 0.602 4.955 4.350 0.004 0.000 0.277 76 E C -0.144 176.294 176.600 -0.271 0.000 1.035 76 E CA -0.144 55.977 56.400 -0.465 0.000 0.873 76 E CB 0.891 30.574 29.700 -0.029 0.000 1.029 76 E HN 0.826 nan 8.360 nan 0.000 0.419 77 G N 3.356 112.018 108.800 -0.231 0.000 2.356 77 G HA2 0.099 4.061 3.960 0.004 0.000 0.294 77 G HA3 0.099 4.061 3.960 0.004 0.000 0.294 77 G C -1.774 173.067 174.900 -0.098 0.000 1.423 77 G CA -0.759 44.260 45.100 -0.136 0.000 0.806 77 G HN 0.509 nan 8.290 nan 0.000 0.527 78 D N -0.064 120.302 120.400 -0.056 0.000 2.256 78 D HA 0.358 5.000 4.640 0.004 0.000 0.246 78 D C 1.709 178.000 176.300 -0.015 0.000 1.042 78 D CA -0.580 53.404 54.000 -0.027 0.000 0.841 78 D CB 1.956 42.751 40.800 -0.009 0.000 1.223 78 D HN 0.426 nan 8.370 nan 0.000 0.470 79 I N 0.851 121.428 120.570 0.012 0.000 2.830 79 I HA -0.045 4.127 4.170 0.004 0.000 0.263 79 I C 1.655 177.780 176.117 0.013 0.000 1.230 79 I CA 0.328 61.645 61.300 0.029 0.000 1.480 79 I CB 0.054 38.115 38.000 0.102 0.000 1.095 79 I HN 0.062 nan 8.210 nan 0.000 0.455 80 R N 1.162 121.670 120.500 0.014 0.000 2.237 80 R HA -0.022 4.320 4.340 0.004 0.000 0.219 80 R C 0.124 176.415 176.300 -0.015 0.000 1.080 80 R CA 0.770 56.872 56.100 0.003 0.000 0.995 80 R CB -0.444 29.863 30.300 0.012 0.000 0.875 80 R HN 0.412 nan 8.270 nan 0.000 0.462 81 D N -0.325 120.063 120.400 -0.020 0.000 2.359 81 D HA 0.037 4.680 4.640 0.004 0.000 0.230 81 D C 0.601 176.877 176.300 -0.040 0.000 1.118 81 D CA -0.300 53.683 54.000 -0.028 0.000 0.844 81 D CB 1.126 41.911 40.800 -0.026 0.000 1.059 81 D HN -0.181 nan 8.370 nan 0.000 0.493 82 L N 3.875 125.070 121.223 -0.048 0.000 2.046 82 L HA -0.093 4.249 4.340 0.004 0.000 0.208 82 L C 2.159 178.997 176.870 -0.053 0.000 1.077 82 L CA 2.117 56.922 54.840 -0.057 0.000 0.747 82 L CB -1.095 40.926 42.059 -0.063 0.000 0.896 82 L HN 0.624 nan 8.230 nan 0.000 0.432 83 T N -2.661 111.865 114.554 -0.047 0.000 2.833 83 T HA -0.227 4.126 4.350 0.004 0.000 0.269 83 T C 2.004 176.674 174.700 -0.050 0.000 1.054 83 T CA 2.141 64.214 62.100 -0.046 0.000 1.135 83 T CB -0.529 68.315 68.868 -0.040 0.000 0.869 83 T HN 0.625 nan 8.240 nan 0.000 0.466 84 T N -0.622 113.902 114.554 -0.050 0.000 2.904 84 T HA -0.077 4.275 4.350 0.004 0.000 0.267 84 T C 2.257 176.923 174.700 -0.057 0.000 1.059 84 T CA 1.586 63.652 62.100 -0.057 0.000 1.137 84 T CB -1.105 67.726 68.868 -0.062 0.000 0.879 84 T HN 0.593 nan 8.240 nan 0.000 0.467 85 C N 1.197 120.465 119.300 -0.053 0.000 2.413 85 C HA -0.012 4.450 4.460 0.004 0.000 0.276 85 C C 2.746 177.700 174.990 -0.060 0.000 1.248 85 C CA 1.131 60.116 59.018 -0.054 0.000 1.742 85 C CB -1.165 26.535 27.740 -0.066 0.000 2.017 85 C HN 0.703 nan 8.230 nan 0.000 0.481 86 E N -0.113 120.049 120.200 -0.064 0.000 2.047 86 E HA -0.190 4.162 4.350 0.004 0.000 0.191 86 E C 2.456 179.019 176.600 -0.062 0.000 0.987 86 E CA 0.896 57.254 56.400 -0.069 0.000 0.799 86 E CB -0.186 29.474 29.700 -0.067 0.000 0.752 86 E HN 0.558 nan 8.360 nan 0.000 0.449 87 Q N 0.407 120.172 119.800 -0.057 0.000 2.096 87 Q HA -0.137 4.205 4.340 0.004 0.000 0.204 87 Q C 2.380 178.347 176.000 -0.054 0.000 0.982 87 Q CA 0.969 56.738 55.803 -0.055 0.000 0.850 87 Q CB -0.602 28.102 28.738 -0.056 0.000 0.901 87 Q HN 0.192 nan 8.270 nan 0.000 0.422 88 V N 0.644 120.525 119.914 -0.055 0.000 2.759 88 V HA -0.196 3.927 4.120 0.004 0.000 0.256 88 V C 2.010 178.087 176.094 -0.028 0.000 1.080 88 V CA 1.223 63.495 62.300 -0.047 0.000 1.101 88 V CB -0.307 31.486 31.823 -0.051 0.000 0.698 88 V HN 0.261 nan 8.190 nan 0.000 0.477 89 M N -0.176 119.403 119.600 -0.035 0.000 2.595 89 M HA 0.105 4.587 4.480 0.004 0.000 0.248 89 M C 1.055 177.333 176.300 -0.036 0.000 1.119 89 M CA 0.778 56.059 55.300 -0.030 0.000 1.079 89 M CB -0.418 32.151 32.600 -0.051 0.000 1.472 89 M HN 0.089 nan 8.290 nan 0.000 0.501 90 K N -0.206 120.170 120.400 -0.040 0.000 2.416 90 K HA 0.307 4.629 4.320 0.004 0.000 0.283 90 K C 0.921 177.501 176.600 -0.034 0.000 1.037 90 K CA 0.954 57.216 56.287 -0.042 0.000 0.995 90 K CB -0.062 32.413 32.500 -0.042 0.000 0.938 90 K HN 0.440 nan 8.250 nan 0.000 0.475 91 G N 2.163 110.938 108.800 -0.040 0.000 2.155 91 G HA2 -0.238 3.724 3.960 0.004 0.000 0.257 91 G HA3 -0.238 3.724 3.960 0.004 0.000 0.257 91 G C -0.060 174.814 174.900 -0.044 0.000 0.983 91 G CA 0.239 45.316 45.100 -0.039 0.000 0.676 91 G HN 0.490 nan 8.290 nan 0.000 0.528 92 V N 0.723 120.608 119.914 -0.048 0.000 2.607 92 V HA 0.371 4.493 4.120 0.004 0.000 0.289 92 V C 0.990 177.004 176.094 -0.133 0.000 1.053 92 V CA 0.167 62.431 62.300 -0.059 0.000 0.996 92 V CB 1.620 33.431 31.823 -0.020 0.000 0.995 92 V HN 0.260 nan 8.190 nan 0.000 0.476 93 D N 0.388 120.642 120.400 -0.244 0.000 2.490 93 D HA 0.104 4.747 4.640 0.004 0.000 0.244 93 D C 0.317 176.204 176.300 -0.690 0.000 0.979 93 D CA 0.815 54.525 54.000 -0.485 0.000 0.924 93 D CB 0.387 40.818 40.800 -0.615 0.000 1.075 93 D HN 0.571 nan 8.370 nan 0.000 0.488 94 H N 0.313 119.152 119.070 -0.385 0.000 2.538 94 H HA 0.461 5.019 4.556 0.004 0.000 0.353 94 H C -0.594 174.654 175.328 -0.134 0.000 1.109 94 H CA -0.504 55.307 56.048 -0.395 0.000 1.192 94 H CB 2.584 31.742 29.762 -1.007 0.000 1.555 94 H HN -0.236 nan 8.280 nan 0.000 0.518 95 V N 4.977 124.930 119.914 0.065 0.000 2.384 95 V HA 0.249 4.371 4.120 0.004 0.000 0.287 95 V C 0.157 176.227 176.094 -0.039 0.000 1.020 95 V CA -0.654 61.661 62.300 0.025 0.000 0.850 95 V CB 1.601 33.411 31.823 -0.022 0.000 0.987 95 V HN 0.493 nan 8.190 nan 0.000 0.436 96 L N 4.758 126.013 121.223 0.054 0.000 2.301 96 L HA 0.457 4.799 4.340 0.004 0.000 0.278 96 L C -0.404 176.486 176.870 0.034 0.000 1.022 96 L CA -0.595 54.268 54.840 0.039 0.000 0.854 96 L CB 0.759 42.888 42.059 0.118 0.000 1.226 96 L HN 0.669 nan 8.230 nan 0.000 0.429 97 H N 3.547 122.541 119.070 -0.127 0.000 2.820 97 H HA 0.213 4.771 4.556 0.004 0.000 0.278 97 H C 0.302 175.675 175.328 0.075 0.000 1.142 97 H CA -0.111 55.923 56.048 -0.025 0.000 1.346 97 H CB 0.810 30.559 29.762 -0.022 0.000 1.438 97 H HN 0.480 nan 8.280 nan 0.000 0.473 98 Q N 3.525 123.186 119.800 -0.231 0.000 2.245 98 Q HA 0.271 4.613 4.340 0.004 0.000 0.236 98 Q C 0.545 176.407 176.000 -0.230 0.000 0.842 98 Q CA 0.183 55.885 55.803 -0.168 0.000 0.945 98 Q CB 0.447 29.162 28.738 -0.039 0.000 1.122 98 Q HN 0.642 nan 8.270 nan 0.000 0.506 99 A N 1.761 124.388 122.820 -0.322 0.000 2.537 99 A HA 0.483 4.805 4.320 0.004 0.000 0.260 99 A C 0.126 177.631 177.584 -0.130 0.000 1.082 99 A CA 0.853 52.794 52.037 -0.160 0.000 0.765 99 A CB -0.197 18.782 19.000 -0.035 0.000 1.019 99 A HN 0.293 nan 8.150 nan 0.000 0.507 100 A N 2.400 125.216 122.820 -0.007 0.000 2.586 100 A HA 0.587 4.910 4.320 0.004 0.000 0.291 100 A C -1.099 176.533 177.584 0.081 0.000 1.062 100 A CA -0.678 51.397 52.037 0.063 0.000 0.666 100 A CB 0.469 19.520 19.000 0.084 0.000 1.281 100 A HN 0.840 nan 8.150 nan 0.000 0.421 101 L N 2.444 123.724 121.223 0.096 0.000 2.287 101 L HA 0.508 4.850 4.340 0.004 0.000 0.280 101 L C 1.199 178.122 176.870 0.088 0.000 1.055 101 L CA -0.346 54.535 54.840 0.068 0.000 0.863 101 L CB 0.700 42.784 42.059 0.041 0.000 1.245 101 L HN 0.986 nan 8.230 nan 0.000 0.432 102 G N 1.234 110.067 108.800 0.055 0.000 2.529 102 G HA2 0.291 4.253 3.960 0.004 0.000 0.277 102 G HA3 0.291 4.253 3.960 0.004 0.000 0.277 102 G C -0.035 174.663 174.900 -0.338 0.000 1.383 102 G CA -0.019 45.030 45.100 -0.085 0.000 1.050 102 G HN 0.600 nan 8.290 nan 0.000 0.526 103 S N -2.936 112.411 115.700 -0.589 0.000 2.972 103 S HA -0.172 4.300 4.470 0.004 0.000 0.824 103 S C 0.979 175.291 174.600 -0.481 0.000 0.724 103 S CA 0.191 58.113 58.200 -0.464 0.000 1.535 103 S CB -1.079 61.874 63.200 -0.412 0.000 1.078 103 S HN 1.178 nan 8.310 nan 0.000 0.653 104 V N 6.702 126.381 119.914 -0.393 0.000 2.287 104 V HA -0.110 4.012 4.120 0.004 0.000 0.248 104 V C -0.407 175.644 176.094 -0.071 0.000 1.053 104 V CA 2.215 64.415 62.300 -0.165 0.000 1.027 104 V CB -1.285 30.497 31.823 -0.068 0.000 0.646 104 V HN 0.714 nan 8.190 nan 0.000 0.447 105 P HA -0.116 nan 4.420 nan 0.000 0.219 105 P C 1.711 179.016 177.300 0.007 0.000 1.150 105 P CA 1.119 64.249 63.100 0.051 0.000 0.814 105 P CB -0.122 31.683 31.700 0.175 0.000 0.787 106 R N 0.636 120.948 120.500 -0.314 0.000 2.096 106 R HA -0.165 4.177 4.340 0.004 0.000 0.240 106 R C 2.229 178.435 176.300 -0.156 0.000 1.139 106 R CA 2.503 58.282 56.100 -0.535 0.000 0.952 106 R CB -0.725 29.009 30.300 -0.942 0.000 0.854 106 R HN 0.256 nan 8.270 nan 0.000 0.436 107 S N -0.109 115.535 115.700 -0.093 0.000 2.406 107 S HA -0.077 4.395 4.470 0.004 0.000 0.228 107 S C 2.054 176.672 174.600 0.030 0.000 1.020 107 S CA 0.966 59.171 58.200 0.008 0.000 0.965 107 S CB -0.332 62.921 63.200 0.088 0.000 0.798 107 S HN 0.386 nan 8.310 nan 0.000 0.488 108 I N 0.895 121.485 120.570 0.032 0.000 2.394 108 I HA -0.056 4.116 4.170 0.004 0.000 0.251 108 I C 2.435 178.582 176.117 0.050 0.000 1.136 108 I CA 0.722 62.048 61.300 0.044 0.000 1.425 108 I CB -0.182 37.847 38.000 0.048 0.000 1.079 108 I HN 0.239 nan 8.210 nan 0.000 0.425 109 V N -0.141 119.810 119.914 0.061 0.000 2.535 109 V HA -0.120 4.002 4.120 0.004 0.000 0.246 109 V C 0.341 176.473 176.094 0.064 0.000 1.045 109 V CA 1.447 63.793 62.300 0.076 0.000 1.058 109 V CB -0.122 31.777 31.823 0.127 0.000 0.689 109 V HN 0.399 nan 8.190 nan 0.000 0.461 110 D N -1.507 118.924 120.400 0.052 0.000 2.586 110 D HA 0.237 4.880 4.640 0.004 0.000 0.254 110 D C -2.179 174.144 176.300 0.037 0.000 1.248 110 D CA -1.436 52.592 54.000 0.047 0.000 0.843 110 D CB 1.443 42.276 40.800 0.056 0.000 1.332 110 D HN 0.133 nan 8.370 nan 0.000 0.523 111 P HA 0.085 nan 4.420 nan 0.000 0.229 111 P C 1.581 178.904 177.300 0.038 0.000 1.160 111 P CA 0.343 63.466 63.100 0.039 0.000 0.777 111 P CB 0.566 32.288 31.700 0.036 0.000 0.814 112 I N -0.638 119.953 120.570 0.036 0.000 2.193 112 I HA -0.186 3.987 4.170 0.004 0.000 0.240 112 I C 2.014 178.154 176.117 0.038 0.000 1.084 112 I CA 1.660 62.981 61.300 0.035 0.000 1.365 112 I CB -1.105 36.915 38.000 0.032 0.000 1.064 112 I HN -0.054 nan 8.210 nan 0.000 0.410 113 T N -0.422 114.156 114.554 0.039 0.000 2.857 113 T HA -0.128 4.224 4.350 0.004 0.000 0.266 113 T C 1.892 176.620 174.700 0.046 0.000 1.048 113 T CA 1.720 63.845 62.100 0.042 0.000 1.139 113 T CB -0.374 68.520 68.868 0.044 0.000 0.874 113 T HN 0.313 nan 8.240 nan 0.000 0.455 114 T N 2.233 116.814 114.554 0.045 0.000 2.720 114 T HA -0.173 4.179 4.350 0.004 0.000 0.268 114 T C 2.015 176.751 174.700 0.060 0.000 1.037 114 T CA 1.622 63.756 62.100 0.056 0.000 1.144 114 T CB -0.516 68.388 68.868 0.059 0.000 0.864 114 T HN 0.452 nan 8.240 nan 0.000 0.444 115 N N 1.248 119.978 118.700 0.050 0.000 2.120 115 N HA -0.054 4.688 4.740 0.004 0.000 0.188 115 N C 1.900 177.443 175.510 0.055 0.000 1.024 115 N CA 1.489 54.568 53.050 0.048 0.000 0.852 115 N CB -0.423 38.090 38.487 0.042 0.000 1.003 115 N HN 0.344 nan 8.380 nan 0.000 0.424 116 A N -0.739 122.111 122.820 0.050 0.000 1.933 116 A HA -0.122 4.200 4.320 0.004 0.000 0.218 116 A C 2.295 179.914 177.584 0.059 0.000 1.175 116 A CA 2.264 54.329 52.037 0.047 0.000 0.628 116 A CB -1.232 17.790 19.000 0.037 0.000 0.814 116 A HN 0.632 nan 8.150 nan 0.000 0.444 117 T N -2.795 111.801 114.554 0.069 0.000 2.939 117 T HA -0.016 4.336 4.350 0.004 0.000 0.254 117 T C 1.474 176.249 174.700 0.125 0.000 1.041 117 T CA 1.154 63.306 62.100 0.088 0.000 1.142 117 T CB -0.381 68.535 68.868 0.079 0.000 0.874 117 T HN 0.327 nan 8.240 nan 0.000 0.452 118 N N 0.717 119.482 118.700 0.107 0.000 2.416 118 N HA 0.341 5.083 4.740 0.004 0.000 0.177 118 N C 1.509 177.085 175.510 0.110 0.000 1.036 118 N CA 0.456 53.569 53.050 0.105 0.000 0.901 118 N CB 0.087 38.601 38.487 0.046 0.000 0.976 118 N HN 0.480 nan 8.380 nan 0.000 0.444 119 I N -0.846 119.793 120.570 0.114 0.000 3.393 119 I HA -0.023 4.149 4.170 0.004 0.000 0.250 119 I C 1.574 177.774 176.117 0.138 0.000 1.122 119 I CA 0.521 61.910 61.300 0.148 0.000 1.484 119 I CB -0.340 37.734 38.000 0.124 0.000 1.468 119 I HN -0.088 nan 8.210 nan 0.000 0.461 120 T N 0.873 115.472 114.554 0.075 0.000 2.720 120 T HA -0.132 4.220 4.350 0.004 0.000 0.268 120 T C 1.804 176.500 174.700 -0.007 0.000 1.037 120 T CA 1.679 63.787 62.100 0.013 0.000 1.144 120 T CB -0.694 68.180 68.868 0.010 0.000 0.864 120 T HN 0.559 nan 8.240 nan 0.000 0.444 121 G N 0.668 109.500 108.800 0.053 0.000 2.421 121 G HA2 -0.174 3.788 3.960 0.004 0.000 0.216 121 G HA3 -0.174 3.788 3.960 0.004 0.000 0.216 121 G C 1.349 176.274 174.900 0.042 0.000 1.171 121 G CA 0.563 45.701 45.100 0.063 0.000 0.775 121 G HN 0.468 nan 8.290 nan 0.000 0.543 122 F N 1.175 121.106 119.950 -0.032 0.000 2.065 122 F HA -0.095 4.434 4.527 0.004 0.000 0.298 122 F C 2.316 177.933 175.800 -0.305 0.000 1.112 122 F CA 1.714 59.613 58.000 -0.169 0.000 1.212 122 F CB -0.539 38.426 39.000 -0.058 0.000 0.975 122 F HN 0.108 nan 8.300 nan 0.000 0.476 123 L N 1.142 122.125 121.223 -0.401 0.000 2.079 123 L HA -0.256 4.086 4.340 0.004 0.000 0.210 123 L C 2.060 178.628 176.870 -0.502 0.000 1.081 123 L CA 1.909 56.364 54.840 -0.642 0.000 0.752 123 L CB -1.134 40.579 42.059 -0.577 0.000 0.896 123 L HN 0.129 nan 8.230 nan 0.000 0.433 124 N N -0.181 118.329 118.700 -0.316 0.000 2.069 124 N HA -0.200 4.542 4.740 0.004 0.000 0.191 124 N C 1.870 177.236 175.510 -0.240 0.000 1.031 124 N CA 2.026 54.944 53.050 -0.220 0.000 0.852 124 N CB -0.326 38.081 38.487 -0.134 0.000 1.018 124 N HN 0.404 nan 8.380 nan 0.000 0.423 125 I N 0.358 120.742 120.570 -0.310 0.000 2.286 125 I HA -0.140 4.032 4.170 0.004 0.000 0.245 125 I C 2.274 178.195 176.117 -0.328 0.000 1.104 125 I CA 0.375 61.518 61.300 -0.261 0.000 1.397 125 I CB -0.019 37.821 38.000 -0.266 0.000 1.072 125 I HN 0.140 nan 8.210 nan 0.000 0.417 126 L N 0.193 120.983 121.223 -0.722 0.000 1.989 126 L HA -0.333 4.009 4.340 0.004 0.000 0.211 126 L C 2.746 179.138 176.870 -0.797 0.000 1.071 126 L CA 1.866 56.036 54.840 -1.116 0.000 0.749 126 L CB -0.678 40.415 42.059 -1.611 0.000 0.890 126 L HN 0.416 nan 8.230 nan 0.000 0.431 127 H N -0.536 118.137 119.070 -0.663 0.000 2.321 127 H HA -0.180 4.378 4.556 0.004 0.000 0.300 127 H C 2.076 177.171 175.328 -0.387 0.000 1.087 127 H CA 1.587 57.392 56.048 -0.405 0.000 1.319 127 H CB 0.285 29.873 29.762 -0.290 0.000 1.379 127 H HN 0.492 nan 8.280 nan 0.000 0.501 128 A N 1.079 123.739 122.820 -0.266 0.000 1.908 128 A HA -0.172 4.150 4.320 0.004 0.000 0.218 128 A C 2.674 180.087 177.584 -0.284 0.000 1.181 128 A CA 1.870 53.763 52.037 -0.240 0.000 0.627 128 A CB -1.007 17.908 19.000 -0.141 0.000 0.818 128 A HN 0.571 nan 8.150 nan 0.000 0.445 129 A N 0.849 123.498 122.820 -0.285 0.000 1.877 129 A HA -0.178 4.144 4.320 0.004 0.000 0.216 129 A C 2.058 179.311 177.584 -0.552 0.000 1.186 129 A CA 2.411 54.317 52.037 -0.218 0.000 0.620 129 A CB -0.486 18.571 19.000 0.096 0.000 0.822 129 A HN 0.693 nan 8.150 nan 0.000 0.443 130 K N -0.093 119.646 120.400 -1.101 0.000 2.097 130 K HA -0.080 4.242 4.320 0.004 0.000 0.205 130 K C 1.457 177.631 176.600 -0.711 0.000 1.050 130 K CA 1.771 57.216 56.287 -1.403 0.000 0.938 130 K CB -0.449 31.114 32.500 -1.562 0.000 0.718 130 K HN 0.304 nan 8.250 nan 0.000 0.442 131 N N 1.264 119.582 118.700 -0.636 0.000 2.104 131 N HA -0.110 4.632 4.740 0.004 0.000 0.190 131 N C 1.615 176.954 175.510 -0.284 0.000 1.024 131 N CA 1.768 54.551 53.050 -0.444 0.000 0.853 131 N CB -0.530 37.704 38.487 -0.423 0.000 1.008 131 N HN 0.468 nan 8.380 nan 0.000 0.424 132 A N 0.408 123.078 122.820 -0.251 0.000 2.239 132 A HA -0.034 4.288 4.320 0.004 0.000 0.209 132 A C 0.357 177.876 177.584 -0.109 0.000 1.171 132 A CA 0.176 52.122 52.037 -0.152 0.000 0.768 132 A CB -0.392 18.538 19.000 -0.117 0.000 0.790 132 A HN 0.385 nan 8.150 nan 0.000 0.478 133 Q N -0.947 118.779 119.800 -0.122 0.000 2.452 133 Q HA -0.144 4.198 4.340 0.004 0.000 0.318 133 Q C -0.388 175.629 176.000 0.028 0.000 1.386 133 Q CA 0.392 56.177 55.803 -0.030 0.000 0.872 133 Q CB -1.932 26.782 28.738 -0.041 0.000 1.151 133 Q HN 0.381 nan 8.270 nan 0.000 0.417 134 V N 1.104 121.076 119.914 0.097 0.000 2.811 134 V HA -0.075 4.047 4.120 0.004 0.000 0.302 134 V C 1.501 177.647 176.094 0.088 0.000 1.063 134 V CA 0.318 62.672 62.300 0.090 0.000 1.088 134 V CB 1.569 33.492 31.823 0.166 0.000 0.982 134 V HN 0.435 nan 8.190 nan 0.000 0.485 135 Q N 1.827 121.571 119.800 -0.095 0.000 2.245 135 Q HA 0.054 4.396 4.340 0.004 0.000 0.201 135 Q C 0.772 176.718 176.000 -0.091 0.000 0.955 135 Q CA 0.838 56.556 55.803 -0.142 0.000 0.870 135 Q CB 0.398 28.943 28.738 -0.321 0.000 0.945 135 Q HN 0.711 nan 8.270 nan 0.000 0.461 136 S N -0.889 114.780 115.700 -0.051 0.000 2.536 136 S HA 0.574 5.047 4.470 0.004 0.000 0.271 136 S C -1.939 172.757 174.600 0.160 0.000 1.134 136 S CA -0.746 57.489 58.200 0.060 0.000 0.897 136 S CB 1.148 64.496 63.200 0.247 0.000 1.094 136 S HN 0.134 nan 8.310 nan 0.000 0.473 137 F N 3.084 123.020 119.950 -0.023 0.000 2.612 137 F HA 0.582 5.111 4.527 0.004 0.000 0.332 137 F C -0.624 175.266 175.800 0.150 0.000 1.167 137 F CA 0.037 58.089 58.000 0.087 0.000 0.970 137 F CB 1.899 40.951 39.000 0.088 0.000 1.234 137 F HN 0.619 nan 8.300 nan 0.000 0.453 138 T N 5.844 120.346 114.554 -0.086 0.000 2.841 138 T HA 0.536 4.888 4.350 0.004 0.000 0.283 138 T C -1.448 173.209 174.700 -0.072 0.000 1.000 138 T CA -0.506 61.583 62.100 -0.018 0.000 0.977 138 T CB 1.260 70.124 68.868 -0.008 0.000 0.979 138 T HN 0.483 nan 8.240 nan 0.000 0.446 139 Y N -0.207 120.084 120.300 -0.016 0.000 2.553 139 Y HA 0.802 5.355 4.550 0.004 0.000 0.347 139 Y C -0.593 175.270 175.900 -0.061 0.000 1.019 139 Y CA -1.930 56.205 58.100 0.057 0.000 1.032 139 Y CB 0.983 39.682 38.460 0.398 0.000 1.284 139 Y HN 0.702 nan 8.280 nan 0.000 0.466 140 A N 2.351 125.167 122.820 -0.006 0.000 2.376 140 A HA 0.713 5.035 4.320 0.004 0.000 0.298 140 A C 0.216 177.641 177.584 -0.265 0.000 1.271 140 A CA 0.224 52.041 52.037 -0.366 0.000 0.926 140 A CB -1.007 17.913 19.000 -0.133 0.000 1.141 140 A HN 1.214 nan 8.150 nan 0.000 0.539 141 A N 2.309 124.863 122.820 -0.444 0.000 2.717 141 A HA 0.887 5.209 4.320 0.004 0.000 0.262 141 A C 0.512 177.951 177.584 -0.242 0.000 1.483 141 A CA -0.005 51.881 52.037 -0.251 0.000 0.889 141 A CB 0.657 19.529 19.000 -0.212 0.000 1.604 141 A HN 1.425 nan 8.150 nan 0.000 0.523 142 S N -2.341 113.265 115.700 -0.156 0.000 2.536 142 S HA 0.417 4.889 4.470 0.004 0.000 0.271 142 S C 0.695 175.220 174.600 -0.126 0.000 1.134 142 S CA 0.175 58.331 58.200 -0.075 0.000 0.897 142 S CB 1.384 64.576 63.200 -0.013 0.000 1.094 142 S HN 1.400 nan 8.310 nan 0.000 0.473 143 S N 2.352 117.926 115.700 -0.211 0.000 2.474 143 S HA -0.089 4.384 4.470 0.004 0.000 0.235 143 S C 1.888 176.431 174.600 -0.094 0.000 0.997 143 S CA 1.219 59.190 58.200 -0.381 0.000 0.949 143 S CB -0.664 61.769 63.200 -1.278 0.000 0.766 143 S HN 1.066 nan 8.310 nan 0.000 0.517 144 S N 1.403 117.073 115.700 -0.051 0.000 2.469 144 S HA -0.116 4.356 4.470 0.004 0.000 0.238 144 S C 1.605 176.178 174.600 -0.044 0.000 0.998 144 S CA 1.314 59.522 58.200 0.013 0.000 0.957 144 S CB -1.411 61.865 63.200 0.127 0.000 0.764 144 S HN 0.530 nan 8.310 nan 0.000 0.514 145 T N 1.020 115.490 114.554 -0.141 0.000 2.977 145 T HA -0.005 4.347 4.350 0.004 0.000 0.271 145 T C 0.985 175.493 174.700 -0.319 0.000 1.105 145 T CA 1.218 63.168 62.100 -0.250 0.000 1.116 145 T CB -0.460 68.248 68.868 -0.267 0.000 0.878 145 T HN 0.607 nan 8.240 nan 0.000 0.509 146 Y N 1.344 121.582 120.300 -0.102 0.000 2.220 146 Y HA 0.164 4.716 4.550 0.004 0.000 0.291 146 Y C 2.284 178.163 175.900 -0.035 0.000 1.129 146 Y CA 0.484 58.544 58.100 -0.067 0.000 1.161 146 Y CB -0.923 37.519 38.460 -0.031 0.000 0.997 146 Y HN 0.350 nan 8.280 nan 0.000 0.522 147 G N 0.643 109.500 108.800 0.095 0.000 2.660 147 G HA2 -0.477 3.486 3.960 0.004 0.000 0.321 147 G HA3 -0.477 3.486 3.960 0.004 0.000 0.321 147 G C 1.011 175.946 174.900 0.059 0.000 1.246 147 G CA 0.851 45.974 45.100 0.037 0.000 1.000 147 G HN 0.297 nan 8.290 nan 0.000 0.550 148 D N 0.580 121.001 120.400 0.035 0.000 2.157 148 D HA -0.104 4.539 4.640 0.004 0.000 0.191 148 D C 1.363 177.701 176.300 0.062 0.000 1.004 148 D CA 1.584 55.601 54.000 0.029 0.000 0.854 148 D CB -0.597 40.212 40.800 0.014 0.000 0.936 148 D HN 0.604 nan 8.370 nan 0.000 0.446 149 H N 0.672 119.761 119.070 0.032 0.000 3.192 149 H HA -0.046 4.513 4.556 0.004 0.000 0.295 149 H C -1.294 174.060 175.328 0.044 0.000 0.943 149 H CA -0.384 55.695 56.048 0.052 0.000 1.416 149 H CB 1.078 30.906 29.762 0.109 0.000 1.434 149 H HN 0.068 nan 8.280 nan 0.000 0.565 150 P HA 0.063 nan 4.420 nan 0.000 0.226 150 P C -0.158 177.140 177.300 -0.003 0.000 1.161 150 P CA 0.383 63.441 63.100 -0.069 0.000 0.804 150 P CB 0.340 31.974 31.700 -0.110 0.000 0.829 151 A N 0.779 123.591 122.820 -0.012 0.000 2.498 151 A HA 0.373 4.696 4.320 0.004 0.000 0.239 151 A C -0.078 177.575 177.584 0.115 0.000 1.068 151 A CA 0.322 52.413 52.037 0.089 0.000 0.766 151 A CB -0.543 18.558 19.000 0.168 0.000 1.003 151 A HN 0.158 nan 8.150 nan 0.000 0.497 152 L N 3.526 124.788 121.223 0.064 0.000 2.401 152 L HA 0.493 4.835 4.340 0.004 0.000 0.266 152 L C -1.793 175.090 176.870 0.023 0.000 0.991 152 L CA -1.739 53.123 54.840 0.037 0.000 0.818 152 L CB 2.081 44.158 42.059 0.029 0.000 1.321 152 L HN 0.662 nan 8.230 nan 0.000 0.413 153 P HA 0.205 nan 4.420 nan 0.000 0.274 153 P C -1.317 175.960 177.300 -0.039 0.000 1.256 153 P CA -0.618 62.471 63.100 -0.018 0.000 0.795 153 P CB 0.635 32.317 31.700 -0.031 0.000 1.038 154 K N 0.638 120.967 120.400 -0.118 0.000 2.297 154 K HA 0.328 4.650 4.320 0.004 0.000 0.286 154 K C -0.290 176.231 176.600 -0.131 0.000 1.053 154 K CA -0.457 55.654 56.287 -0.294 0.000 0.940 154 K CB 0.820 32.831 32.500 -0.815 0.000 1.019 154 K HN 0.227 nan 8.250 nan 0.000 0.475 155 V N 2.225 122.140 119.914 0.003 0.000 2.581 155 V HA 0.107 4.230 4.120 0.004 0.000 0.303 155 V C 1.228 177.466 176.094 0.240 0.000 1.041 155 V CA -0.797 61.567 62.300 0.106 0.000 0.907 155 V CB 1.590 33.450 31.823 0.062 0.000 0.994 155 V HN 0.646 nan 8.190 nan 0.000 0.442 156 E N 1.745 122.063 120.200 0.197 0.000 2.130 156 E HA -0.243 4.109 4.350 0.004 0.000 0.196 156 E C 1.763 178.394 176.600 0.053 0.000 0.998 156 E CA 2.004 58.492 56.400 0.148 0.000 0.806 156 E CB -0.096 29.628 29.700 0.039 0.000 0.738 156 E HN 0.913 nan 8.360 nan 0.000 0.459 157 E N 0.429 120.650 120.200 0.034 0.000 2.150 157 E HA -0.053 4.299 4.350 0.004 0.000 0.193 157 E C -0.017 176.567 176.600 -0.026 0.000 0.985 157 E CA 0.755 57.154 56.400 -0.000 0.000 0.814 157 E CB -0.025 29.678 29.700 0.006 0.000 0.752 157 E HN 0.141 nan 8.360 nan 0.000 0.466 158 N N 1.103 119.778 118.700 -0.042 0.000 2.437 158 N HA 0.230 4.972 4.740 0.004 0.000 0.259 158 N C -0.856 174.468 175.510 -0.310 0.000 0.983 158 N CA -0.072 52.849 53.050 -0.214 0.000 0.937 158 N CB 1.341 39.629 38.487 -0.331 0.000 1.122 158 N HN -0.029 nan 8.380 nan 0.000 0.499 159 I N 0.792 121.209 120.570 -0.256 0.000 2.569 159 I HA 0.403 4.575 4.170 0.004 0.000 0.290 159 I C 0.908 176.988 176.117 -0.062 0.000 1.088 159 I CA -0.596 60.590 61.300 -0.190 0.000 1.047 159 I CB 1.675 39.525 38.000 -0.249 0.000 1.237 159 I HN 0.430 nan 8.210 nan 0.000 0.421 160 G N 5.110 113.925 108.800 0.025 0.000 2.543 160 G HA2 0.300 4.262 3.960 0.004 0.000 0.267 160 G HA3 0.300 4.262 3.960 0.004 0.000 0.267 160 G C -0.096 174.753 174.900 -0.084 0.000 1.406 160 G CA -0.531 44.603 45.100 0.057 0.000 1.048 160 G HN 0.576 nan 8.290 nan 0.000 0.548 161 N N 1.498 120.160 118.700 -0.064 0.000 2.529 161 N HA 0.290 5.032 4.740 0.004 0.000 0.278 161 N C -2.393 173.051 175.510 -0.109 0.000 1.146 161 N CA -0.948 52.037 53.050 -0.108 0.000 0.980 161 N CB 1.245 39.693 38.487 -0.066 0.000 1.124 161 N HN 0.197 nan 8.380 nan 0.000 0.458 162 P HA 0.087 nan 4.420 nan 0.000 0.269 162 P C 0.215 177.484 177.300 -0.052 0.000 1.209 162 P CA -0.050 62.984 63.100 -0.109 0.000 0.776 162 P CB 0.936 32.562 31.700 -0.122 0.000 0.876 163 L N 0.924 122.133 121.223 -0.024 0.000 2.766 163 L HA 0.166 4.508 4.340 0.004 0.000 0.242 163 L C 0.924 177.801 176.870 0.012 0.000 1.136 163 L CA 0.240 55.076 54.840 -0.008 0.000 0.933 163 L CB 0.162 42.218 42.059 -0.006 0.000 1.241 163 L HN 0.481 nan 8.230 nan 0.000 0.522 164 S N -3.170 112.544 115.700 0.023 0.000 2.550 164 S HA 0.475 4.947 4.470 0.004 0.000 0.270 164 S C -2.502 172.129 174.600 0.052 0.000 1.145 164 S CA -1.051 57.179 58.200 0.050 0.000 0.852 164 S CB 1.845 65.098 63.200 0.090 0.000 1.119 164 S HN -0.291 nan 8.310 nan 0.000 0.465 165 P HA -0.127 nan 4.420 nan 0.000 0.216 165 P C 1.165 178.506 177.300 0.068 0.000 1.153 165 P CA 1.257 64.389 63.100 0.053 0.000 0.858 165 P CB -0.218 31.516 31.700 0.056 0.000 0.789 166 Y N 0.910 121.202 120.300 -0.015 0.000 2.128 166 Y HA -0.258 4.295 4.550 0.004 0.000 0.284 166 Y C 2.348 178.238 175.900 -0.016 0.000 1.154 166 Y CA 1.910 59.999 58.100 -0.019 0.000 1.149 166 Y CB -1.125 37.319 38.460 -0.028 0.000 0.976 166 Y HN -0.107 nan 8.280 nan 0.000 0.505 167 A N -0.593 122.211 122.820 -0.027 0.000 1.978 167 A HA -0.166 4.156 4.320 0.004 0.000 0.220 167 A C 2.316 179.823 177.584 -0.129 0.000 1.170 167 A CA 2.045 54.012 52.037 -0.117 0.000 0.636 167 A CB -1.317 17.670 19.000 -0.022 0.000 0.810 167 A HN 0.384 nan 8.150 nan 0.000 0.448 168 V N 0.409 120.279 119.914 -0.072 0.000 2.244 168 V HA -0.248 3.874 4.120 0.004 0.000 0.244 168 V C 3.046 179.114 176.094 -0.045 0.000 1.042 168 V CA 2.495 64.783 62.300 -0.020 0.000 1.006 168 V CB -1.626 30.196 31.823 -0.001 0.000 0.641 168 V HN 0.831 nan 8.190 nan 0.000 0.446 169 T N -1.461 113.033 114.554 -0.101 0.000 2.685 169 T HA -0.300 4.053 4.350 0.004 0.000 0.268 169 T C 1.912 176.489 174.700 -0.205 0.000 1.034 169 T CA 1.559 63.587 62.100 -0.121 0.000 1.149 169 T CB -0.366 68.439 68.868 -0.106 0.000 0.860 169 T HN 0.258 nan 8.240 nan 0.000 0.449 170 K N 0.118 120.330 120.400 -0.313 0.000 2.097 170 K HA 0.013 4.335 4.320 0.004 0.000 0.205 170 K C 2.045 178.537 176.600 -0.181 0.000 1.050 170 K CA 1.208 57.304 56.287 -0.317 0.000 0.938 170 K CB -0.845 31.389 32.500 -0.443 0.000 0.718 170 K HN 0.586 nan 8.250 nan 0.000 0.442 171 Y N 1.929 122.083 120.300 -0.243 0.000 2.181 171 Y HA -0.220 4.333 4.550 0.004 0.000 0.288 171 Y C 2.076 177.874 175.900 -0.170 0.000 1.146 171 Y CA 1.014 59.000 58.100 -0.190 0.000 1.164 171 Y CB -0.435 37.925 38.460 -0.168 0.000 0.982 171 Y HN -0.241 nan 8.280 nan 0.000 0.515 172 V N 1.056 120.844 119.914 -0.211 0.000 2.332 172 V HA -0.373 3.749 4.120 0.004 0.000 0.248 172 V C 2.069 178.015 176.094 -0.246 0.000 1.055 172 V CA 2.119 64.259 62.300 -0.266 0.000 1.038 172 V CB -0.910 30.846 31.823 -0.112 0.000 0.651 172 V HN 0.425 nan 8.190 nan 0.000 0.450 173 N N 0.469 118.944 118.700 -0.375 0.000 2.061 173 N HA -0.207 4.535 4.740 0.004 0.000 0.193 173 N C 1.795 177.025 175.510 -0.466 0.000 1.030 173 N CA 1.882 54.422 53.050 -0.851 0.000 0.856 173 N CB -0.343 37.374 38.487 -1.284 0.000 1.023 173 N HN 0.650 nan 8.380 nan 0.000 0.424 174 E N 0.169 120.226 120.200 -0.239 0.000 2.047 174 E HA -0.072 4.281 4.350 0.004 0.000 0.191 174 E C 2.014 178.543 176.600 -0.118 0.000 0.987 174 E CA 0.726 57.095 56.400 -0.052 0.000 0.799 174 E CB -0.152 29.503 29.700 -0.075 0.000 0.752 174 E HN 0.362 nan 8.360 nan 0.000 0.449 175 I N 0.355 120.738 120.570 -0.311 0.000 2.179 175 I HA -0.282 3.891 4.170 0.004 0.000 0.242 175 I C 2.185 178.233 176.117 -0.115 0.000 1.088 175 I CA 1.136 62.255 61.300 -0.302 0.000 1.357 175 I CB -0.282 37.417 38.000 -0.502 0.000 1.051 175 I HN 0.087 nan 8.210 nan 0.000 0.409 176 Y N 0.956 121.228 120.300 -0.048 0.000 2.181 176 Y HA -0.251 4.301 4.550 0.004 0.000 0.288 176 Y C 2.641 178.591 175.900 0.082 0.000 1.146 176 Y CA 1.185 59.324 58.100 0.064 0.000 1.164 176 Y CB -0.912 37.603 38.460 0.092 0.000 0.982 176 Y HN 0.132 nan 8.280 nan 0.000 0.515 177 A N -0.289 122.649 122.820 0.197 0.000 1.877 177 A HA -0.261 4.061 4.320 0.004 0.000 0.216 177 A C 2.127 179.830 177.584 0.199 0.000 1.186 177 A CA 1.840 53.963 52.037 0.144 0.000 0.620 177 A CB -0.781 18.323 19.000 0.173 0.000 0.822 177 A HN 0.536 nan 8.150 nan 0.000 0.443 178 Q N -0.625 119.260 119.800 0.141 0.000 2.096 178 Q HA -0.132 4.210 4.340 0.004 0.000 0.204 178 Q C 2.071 178.142 176.000 0.119 0.000 0.982 178 Q CA 1.731 57.594 55.803 0.099 0.000 0.850 178 Q CB -0.354 28.401 28.738 0.027 0.000 0.901 178 Q HN 0.476 nan 8.270 nan 0.000 0.422 179 V N -0.370 119.638 119.914 0.157 0.000 2.548 179 V HA -0.235 3.887 4.120 0.004 0.000 0.249 179 V C 1.549 177.761 176.094 0.196 0.000 1.055 179 V CA 1.534 63.922 62.300 0.146 0.000 1.065 179 V CB -0.501 31.413 31.823 0.152 0.000 0.681 179 V HN 0.399 nan 8.190 nan 0.000 0.462 180 Y N 0.263 120.657 120.300 0.156 0.000 2.274 180 Y HA -0.215 4.337 4.550 0.004 0.000 0.290 180 Y C 2.485 178.522 175.900 0.227 0.000 1.145 180 Y CA 1.151 59.416 58.100 0.276 0.000 1.203 180 Y CB -0.296 38.317 38.460 0.254 0.000 0.984 180 Y HN 0.247 nan 8.280 nan 0.000 0.533 181 A N 0.367 123.351 122.820 0.273 0.000 1.877 181 A HA -0.217 4.106 4.320 0.004 0.000 0.216 181 A C 2.178 179.799 177.584 0.062 0.000 1.186 181 A CA 1.774 53.902 52.037 0.151 0.000 0.620 181 A CB -0.545 18.517 19.000 0.104 0.000 0.822 181 A HN 0.386 nan 8.150 nan 0.000 0.443 182 R N -1.547 118.965 120.500 0.019 0.000 2.070 182 R HA -0.098 4.244 4.340 0.004 0.000 0.233 182 R C 2.588 178.809 176.300 -0.133 0.000 1.137 182 R CA 1.901 57.973 56.100 -0.046 0.000 0.945 182 R CB -0.594 29.676 30.300 -0.050 0.000 0.845 182 R HN 0.615 nan 8.270 nan 0.000 0.430 183 T N -1.092 113.302 114.554 -0.266 0.000 2.894 183 T HA -0.058 4.294 4.350 0.004 0.000 0.258 183 T C 1.135 175.457 174.700 -0.630 0.000 1.043 183 T CA 0.877 62.647 62.100 -0.550 0.000 1.141 183 T CB 0.048 68.416 68.868 -0.834 0.000 0.873 183 T HN 0.260 nan 8.240 nan 0.000 0.449 184 Y N 0.168 120.411 120.300 -0.095 0.000 2.444 184 Y HA 0.484 5.037 4.550 0.004 0.000 0.249 184 Y C 1.910 177.822 175.900 0.020 0.000 1.134 184 Y CA -0.431 57.625 58.100 -0.073 0.000 1.261 184 Y CB 0.025 38.391 38.460 -0.156 0.000 1.143 184 Y HN 0.300 nan 8.280 nan 0.000 0.523 185 G N 0.857 109.740 108.800 0.140 0.000 2.179 185 G HA2 -0.356 3.606 3.960 0.004 0.000 0.257 185 G HA3 -0.356 3.606 3.960 0.004 0.000 0.257 185 G C -0.185 174.836 174.900 0.200 0.000 1.010 185 G CA 0.049 45.225 45.100 0.127 0.000 0.736 185 G HN 0.315 nan 8.290 nan 0.000 0.513 186 F N 1.896 121.909 119.950 0.105 0.000 2.368 186 F HA 0.584 5.113 4.527 0.004 0.000 0.362 186 F C 0.681 176.539 175.800 0.097 0.000 1.137 186 F CA -1.012 57.041 58.000 0.089 0.000 1.161 186 F CB 0.429 39.488 39.000 0.099 0.000 1.265 186 F HN 0.015 nan 8.300 nan 0.000 0.530 187 K N 3.999 124.254 120.400 -0.242 0.000 2.258 187 K HA 0.390 4.712 4.320 0.004 0.000 0.284 187 K C 0.174 176.628 176.600 -0.243 0.000 1.051 187 K CA -0.354 55.843 56.287 -0.151 0.000 0.923 187 K CB 1.015 33.473 32.500 -0.070 0.000 1.046 187 K HN 0.676 nan 8.250 nan 0.000 0.474 188 T N -0.434 114.100 114.554 -0.033 0.000 2.907 188 T HA 0.665 5.017 4.350 0.004 0.000 0.290 188 T C -0.213 174.611 174.700 0.206 0.000 1.066 188 T CA -0.929 61.258 62.100 0.145 0.000 1.012 188 T CB 0.909 70.002 68.868 0.375 0.000 1.184 188 T HN 0.348 nan 8.240 nan 0.000 0.522 189 I N 0.773 121.485 120.570 0.236 0.000 2.466 189 I HA 0.564 4.736 4.170 0.004 0.000 0.289 189 I C 0.487 176.480 176.117 -0.207 0.000 1.026 189 I CA -1.044 60.318 61.300 0.104 0.000 1.078 189 I CB 2.055 40.131 38.000 0.127 0.000 1.249 189 I HN 0.973 nan 8.210 nan 0.000 0.429 190 G N 6.822 115.370 108.800 -0.420 0.000 2.343 190 G HA2 0.673 4.635 3.960 0.004 0.000 0.319 190 G HA3 0.673 4.635 3.960 0.004 0.000 0.319 190 G C -0.793 173.815 174.900 -0.487 0.000 1.126 190 G CA -0.477 43.966 45.100 -1.094 0.000 0.889 190 G HN 0.460 nan 8.290 nan 0.000 0.457 191 L N 2.837 123.731 121.223 -0.548 0.000 2.277 191 L HA 0.390 4.732 4.340 0.004 0.000 0.284 191 L C 0.628 177.239 176.870 -0.432 0.000 1.028 191 L CA -0.665 53.967 54.840 -0.348 0.000 0.835 191 L CB 1.417 43.300 42.059 -0.294 0.000 1.215 191 L HN 0.418 nan 8.230 nan 0.000 0.425 192 R N 2.952 123.371 120.500 -0.135 0.000 2.387 192 R HA 0.172 4.515 4.340 0.004 0.000 0.321 192 R C -0.791 175.635 176.300 0.211 0.000 1.174 192 R CA -0.307 55.779 56.100 -0.022 0.000 1.002 192 R CB -0.039 30.333 30.300 0.120 0.000 1.028 192 R HN 0.315 nan 8.270 nan 0.000 0.482 193 Y N 1.741 122.108 120.300 0.111 0.000 2.357 193 Y HA 0.060 4.612 4.550 0.004 0.000 0.340 193 Y C 0.468 176.474 175.900 0.176 0.000 1.260 193 Y CA -0.501 57.700 58.100 0.169 0.000 1.425 193 Y CB 0.374 38.887 38.460 0.088 0.000 1.326 193 Y HN 0.357 nan 8.280 nan 0.000 0.580 194 F N 2.109 122.205 119.950 0.243 0.000 2.660 194 F HA 0.300 4.830 4.527 0.004 0.000 0.352 194 F C -0.373 175.492 175.800 0.108 0.000 1.257 194 F CA -0.925 57.162 58.000 0.144 0.000 1.200 194 F CB 0.203 39.268 39.000 0.108 0.000 1.473 194 F HN 0.547 nan 8.300 nan 0.000 0.561 195 N N 1.294 120.119 118.700 0.208 0.000 2.610 195 N HA -0.140 4.602 4.740 0.004 0.000 0.271 195 N C -0.747 174.977 175.510 0.358 0.000 1.146 195 N CA 0.121 53.294 53.050 0.206 0.000 0.711 195 N CB -0.669 37.822 38.487 0.007 0.000 0.883 195 N HN 0.154 nan 8.380 nan 0.000 0.548 196 V N 1.794 121.893 119.914 0.309 0.000 2.775 196 V HA 0.637 4.759 4.120 0.004 0.000 0.299 196 V C 0.432 176.851 176.094 0.541 0.000 1.062 196 V CA 0.031 62.508 62.300 0.296 0.000 1.063 196 V CB 0.702 32.532 31.823 0.013 0.000 0.994 196 V HN 0.413 nan 8.190 nan 0.000 0.483 197 F N 0.634 120.784 119.950 0.334 0.000 2.711 197 F HA 1.010 5.539 4.527 0.003 0.000 0.313 197 F C -0.013 175.958 175.800 0.286 0.000 1.141 197 F CA 0.009 58.145 58.000 0.226 0.000 0.941 197 F CB 1.671 40.748 39.000 0.127 0.000 1.349 197 F HN 0.996 nan 8.300 nan 0.000 0.464 198 G N 0.967 109.864 108.800 0.162 0.000 2.339 198 G HA2 0.201 4.163 3.960 0.004 0.000 0.275 198 G HA3 0.201 4.163 3.960 0.004 0.000 0.275 198 G C -1.728 173.082 174.900 -0.150 0.000 1.323 198 G CA -1.373 43.757 45.100 0.050 0.000 0.927 198 G HN 0.825 nan 8.290 nan 0.000 0.486 199 R N 0.588 120.896 120.500 -0.322 0.000 2.585 199 R HA 0.411 4.753 4.340 0.004 0.000 0.275 199 R C 0.768 176.470 176.300 -0.996 0.000 1.018 199 R CA 0.840 56.347 56.100 -0.988 0.000 1.072 199 R CB 0.029 29.840 30.300 -0.814 0.000 0.953 199 R HN 0.707 nan 8.270 nan 0.000 0.419 200 R N 0.172 119.525 120.500 -1.912 0.000 3.908 200 R HA -0.216 4.127 4.340 0.004 0.000 0.381 200 R C -0.344 175.664 176.300 -0.486 0.000 1.135 200 R CA 0.759 56.271 56.100 -0.980 0.000 0.990 200 R CB -1.352 28.753 30.300 -0.325 0.000 1.557 200 R HN 0.676 nan 8.270 nan 0.000 0.535 201 Q N 1.948 121.239 119.800 -0.849 0.000 2.361 201 Q HA 0.061 4.403 4.340 0.004 0.000 0.250 201 Q C -0.438 175.468 176.000 -0.157 0.000 1.023 201 Q CA -0.321 55.005 55.803 -0.794 0.000 0.915 201 Q CB 0.781 28.706 28.738 -1.354 0.000 1.238 201 Q HN -0.032 nan 8.270 nan 0.000 0.451 202 D N 5.952 126.365 120.400 0.022 0.000 2.662 202 D HA -0.090 4.552 4.640 0.004 0.000 0.237 202 D C -1.686 174.732 176.300 0.197 0.000 1.154 202 D CA -0.860 53.249 54.000 0.181 0.000 0.861 202 D CB 1.171 42.134 40.800 0.271 0.000 1.146 202 D HN 0.443 nan 8.370 nan 0.000 0.518 203 P HA 0.024 nan 4.420 nan 0.000 0.245 203 P C -0.103 177.322 177.300 0.208 0.000 1.199 203 P CA -0.012 63.233 63.100 0.242 0.000 0.807 203 P CB 0.536 32.444 31.700 0.348 0.000 1.002 204 N N 0.698 119.543 118.700 0.243 0.000 2.493 204 N HA 0.436 5.178 4.740 0.004 0.000 0.275 204 N C 0.709 176.330 175.510 0.184 0.000 1.186 204 N CA 0.643 53.811 53.050 0.197 0.000 0.978 204 N CB 0.626 39.237 38.487 0.206 0.000 1.184 204 N HN 0.089 nan 8.380 nan 0.000 0.487 205 G N -1.091 107.791 108.800 0.137 0.000 2.712 205 G HA2 0.049 4.012 3.960 0.004 0.000 0.686 205 G HA3 0.049 4.012 3.960 0.004 0.000 0.686 205 G C 0.343 175.263 174.900 0.032 0.000 1.181 205 G CA -0.208 44.956 45.100 0.107 0.000 0.762 205 G HN 0.660 nan 8.290 nan 0.000 0.641 206 A N 0.407 123.165 122.820 -0.102 0.000 2.209 206 A HA 0.353 4.676 4.320 0.004 0.000 0.212 206 A C 1.256 178.675 177.584 -0.275 0.000 1.158 206 A CA 1.885 53.782 52.037 -0.234 0.000 0.742 206 A CB -0.213 18.559 19.000 -0.381 0.000 0.790 206 A HN 1.072 nan 8.150 nan 0.000 0.472 207 Y N -0.862 119.472 120.300 0.056 0.000 2.584 207 Y HA 0.525 5.077 4.550 0.003 0.000 0.254 207 Y C 1.265 177.185 175.900 0.034 0.000 1.177 207 Y CA -0.899 57.222 58.100 0.036 0.000 1.216 207 Y CB -0.558 37.921 38.460 0.031 0.000 1.172 207 Y HN 0.266 nan 8.280 nan 0.000 0.529 208 A N 1.173 124.090 122.820 0.160 0.000 2.498 208 A HA 0.510 4.832 4.320 0.004 0.000 0.239 208 A C 0.796 178.415 177.584 0.058 0.000 1.068 208 A CA 0.171 52.276 52.037 0.113 0.000 0.766 208 A CB -0.099 18.963 19.000 0.103 0.000 1.003 208 A HN 0.384 nan 8.150 nan 0.000 0.497 209 A N 1.491 124.325 122.820 0.024 0.000 2.366 209 A HA 0.437 4.759 4.320 0.004 0.000 0.249 209 A C 1.560 179.068 177.584 -0.127 0.000 1.084 209 A CA 0.051 52.074 52.037 -0.024 0.000 0.794 209 A CB -0.188 18.819 19.000 0.010 0.000 1.034 209 A HN 1.892 nan 8.150 nan 0.000 0.491 210 V N 1.133 120.905 119.914 -0.236 0.000 2.250 210 V HA -0.334 3.788 4.120 0.004 0.000 0.250 210 V C 2.047 177.773 176.094 -0.613 0.000 1.060 210 V CA 2.388 64.322 62.300 -0.611 0.000 1.030 210 V CB -1.603 29.697 31.823 -0.873 0.000 0.643 210 V HN 0.779 nan 8.190 nan 0.000 0.445 211 I N 1.194 121.504 120.570 -0.434 0.000 2.076 211 I HA -0.128 4.044 4.170 0.004 0.000 0.237 211 I C 0.405 176.324 176.117 -0.329 0.000 1.059 211 I CA 2.311 63.364 61.300 -0.412 0.000 1.317 211 I CB -1.539 36.188 38.000 -0.456 0.000 1.037 211 I HN 0.365 nan 8.210 nan 0.000 0.398 212 P HA -0.162 nan 4.420 nan 0.000 0.221 212 P C 1.337 178.550 177.300 -0.145 0.000 1.150 212 P CA 1.434 64.317 63.100 -0.363 0.000 0.800 212 P CB 0.012 31.636 31.700 -0.127 0.000 0.787 213 K N -0.053 120.304 120.400 -0.071 0.000 2.001 213 K HA -0.170 4.153 4.320 0.004 0.000 0.214 213 K C 1.949 178.651 176.600 0.170 0.000 1.050 213 K CA 1.837 58.154 56.287 0.050 0.000 0.934 213 K CB -1.051 31.466 32.500 0.029 0.000 0.718 213 K HN -0.011 nan 8.250 nan 0.000 0.443 214 W N 1.066 122.310 121.300 -0.094 0.000 2.388 214 W HA -0.078 4.584 4.660 0.003 0.000 0.294 214 W C 2.507 178.959 176.519 -0.111 0.000 1.212 214 W CA 1.969 59.253 57.345 -0.101 0.000 1.271 214 W CB -1.512 27.879 29.460 -0.116 0.000 1.126 214 W HN 0.448 nan 8.180 nan 0.000 0.535 215 T N -2.000 112.590 114.554 0.060 0.000 2.788 215 T HA -0.065 4.288 4.350 0.004 0.000 0.268 215 T C 1.978 176.671 174.700 -0.011 0.000 1.044 215 T CA 1.833 63.913 62.100 -0.033 0.000 1.139 215 T CB -0.620 68.129 68.868 -0.198 0.000 0.867 215 T HN -0.007 nan 8.240 nan 0.000 0.454 216 A N 1.940 124.764 122.820 0.008 0.000 1.873 216 A HA 0.361 4.683 4.320 0.004 0.000 0.215 216 A C 2.879 180.484 177.584 0.036 0.000 1.186 216 A CA 1.906 53.972 52.037 0.048 0.000 0.616 216 A CB -1.473 17.579 19.000 0.088 0.000 0.823 216 A HN 0.788 nan 8.150 nan 0.000 0.442 217 A N -0.584 122.262 122.820 0.044 0.000 1.902 217 A HA -0.145 4.178 4.320 0.004 0.000 0.217 217 A C 2.283 179.850 177.584 -0.030 0.000 1.181 217 A CA 1.913 53.952 52.037 0.004 0.000 0.623 217 A CB -0.541 18.453 19.000 -0.011 0.000 0.818 217 A HN 0.532 nan 8.150 nan 0.000 0.443 218 M N -0.949 118.638 119.600 -0.021 0.000 2.175 218 M HA -0.037 4.446 4.480 0.004 0.000 0.264 218 M C 2.124 178.428 176.300 0.006 0.000 1.063 218 M CA 1.154 56.446 55.300 -0.012 0.000 1.119 218 M CB -0.366 32.251 32.600 0.028 0.000 1.377 218 M HN 0.373 nan 8.290 nan 0.000 0.415 219 L N -0.036 121.180 121.223 -0.011 0.000 2.083 219 L HA -0.207 4.135 4.340 0.004 0.000 0.209 219 L C 2.439 179.304 176.870 -0.009 0.000 1.083 219 L CA 1.112 55.926 54.840 -0.044 0.000 0.752 219 L CB -0.369 41.639 42.059 -0.085 0.000 0.899 219 L HN 0.200 nan 8.230 nan 0.000 0.433 220 K N 0.301 120.698 120.400 -0.004 0.000 2.365 220 K HA 0.061 4.384 4.320 0.004 0.000 0.197 220 K C 0.922 177.520 176.600 -0.003 0.000 1.042 220 K CA 0.870 57.158 56.287 0.002 0.000 0.987 220 K CB 0.172 32.673 32.500 0.001 0.000 0.779 220 K HN 0.186 nan 8.250 nan 0.000 0.484 221 G N 1.632 110.424 108.800 -0.014 0.000 2.248 221 G HA2 -0.180 3.782 3.960 0.004 0.000 0.263 221 G HA3 -0.180 3.782 3.960 0.004 0.000 0.263 221 G C -0.961 173.904 174.900 -0.057 0.000 1.082 221 G CA 0.200 45.282 45.100 -0.029 0.000 0.863 221 G HN 0.388 nan 8.290 nan 0.000 0.495 222 D N 0.174 120.529 120.400 -0.075 0.000 2.385 222 D HA 0.405 5.047 4.640 0.004 0.000 0.254 222 D C 0.344 176.531 176.300 -0.188 0.000 1.053 222 D CA -0.642 53.297 54.000 -0.101 0.000 0.992 222 D CB 0.727 41.489 40.800 -0.064 0.000 1.145 222 D HN 0.148 nan 8.370 nan 0.000 0.523 223 D N -0.041 120.205 120.400 -0.257 0.000 2.449 223 D HA 0.058 4.700 4.640 0.004 0.000 0.236 223 D C -0.254 175.714 176.300 -0.552 0.000 1.149 223 D CA 0.360 54.096 54.000 -0.441 0.000 0.878 223 D CB 1.005 41.439 40.800 -0.610 0.000 1.198 223 D HN -0.097 nan 8.370 nan 0.000 0.446 224 V N 2.923 122.464 119.914 -0.622 0.000 2.384 224 V HA 0.138 4.260 4.120 0.004 0.000 0.287 224 V C -0.629 175.060 176.094 -0.675 0.000 1.020 224 V CA -0.687 61.191 62.300 -0.705 0.000 0.850 224 V CB 0.567 31.847 31.823 -0.905 0.000 0.987 224 V HN 0.324 nan 8.190 nan 0.000 0.436 225 Y N 4.897 125.062 120.300 -0.224 0.000 2.308 225 Y HA 0.568 5.120 4.550 0.003 0.000 0.329 225 Y C 0.370 176.244 175.900 -0.044 0.000 1.111 225 Y CA -0.755 57.276 58.100 -0.114 0.000 1.179 225 Y CB 1.189 39.649 38.460 0.000 0.000 1.201 225 Y HN 0.427 nan 8.280 nan 0.000 0.483 226 I N 4.088 124.632 120.570 -0.043 0.000 2.437 226 I HA 0.196 4.369 4.170 0.004 0.000 0.279 226 I C -0.768 175.296 176.117 -0.088 0.000 1.028 226 I CA -0.808 60.428 61.300 -0.107 0.000 1.142 226 I CB 0.639 38.272 38.000 -0.610 0.000 1.266 226 I HN 0.568 nan 8.210 nan 0.000 0.461 227 N N 6.498 125.208 118.700 0.017 0.000 2.399 227 N HA 0.242 4.984 4.740 0.004 0.000 0.284 227 N C 0.662 176.023 175.510 -0.248 0.000 1.283 227 N CA 0.720 53.741 53.050 -0.048 0.000 0.972 227 N CB 0.693 39.205 38.487 0.042 0.000 1.328 227 N HN 0.974 nan 8.380 nan 0.000 0.486 228 G N 2.967 111.451 108.800 -0.526 0.000 2.484 228 G HA2 -0.289 3.673 3.960 0.004 0.000 0.225 228 G HA3 -0.289 3.673 3.960 0.004 0.000 0.225 228 G C 0.315 174.918 174.900 -0.493 0.000 1.250 228 G CA 0.205 44.501 45.100 -1.340 0.000 0.926 228 G HN 0.509 nan 8.290 nan 0.000 0.581 229 D N 0.729 120.918 120.400 -0.351 0.000 2.347 229 D HA 0.336 4.978 4.640 0.004 0.000 0.213 229 D C 1.934 178.421 176.300 0.312 0.000 0.985 229 D CA 1.585 55.663 54.000 0.129 0.000 0.879 229 D CB -0.456 40.464 40.800 0.200 0.000 0.919 229 D HN 2.352 nan 8.370 nan 0.000 0.526 230 G N 0.416 109.334 108.800 0.197 0.000 2.159 230 G HA2 -0.278 3.684 3.960 0.004 0.000 0.256 230 G HA3 -0.278 3.684 3.960 0.004 0.000 0.256 230 G C 0.839 175.878 174.900 0.232 0.000 0.977 230 G CA 0.277 45.498 45.100 0.200 0.000 0.652 230 G HN 0.330 nan 8.290 nan 0.000 0.531 231 E N 0.322 120.677 120.200 0.258 0.000 2.479 231 E HA 0.085 4.437 4.350 0.004 0.000 0.193 231 E C 1.505 178.320 176.600 0.358 0.000 1.049 231 E CA 0.816 57.379 56.400 0.272 0.000 0.870 231 E CB 0.221 30.077 29.700 0.261 0.000 0.944 231 E HN 0.640 nan 8.360 nan 0.000 0.492 232 T N 0.993 115.738 114.554 0.319 0.000 2.853 232 T HA 0.182 4.534 4.350 0.004 0.000 0.298 232 T C 0.294 175.172 174.700 0.297 0.000 0.978 232 T CA -0.317 61.956 62.100 0.288 0.000 1.152 232 T CB 0.510 69.496 68.868 0.197 0.000 0.914 232 T HN 0.003 nan 8.240 nan 0.000 0.539 233 S N 4.969 120.893 115.700 0.374 0.000 2.578 233 S HA 0.879 5.351 4.470 0.004 0.000 0.301 233 S C -0.719 173.940 174.600 0.098 0.000 1.091 233 S CA -1.242 57.097 58.200 0.232 0.000 1.032 233 S CB 1.644 64.951 63.200 0.177 0.000 1.064 233 S HN 0.763 nan 8.310 nan 0.000 0.508 234 R N 0.520 120.995 120.500 -0.041 0.000 2.808 234 R HA 0.453 4.795 4.340 0.004 0.000 0.272 234 R C -1.721 174.417 176.300 -0.270 0.000 0.995 234 R CA -0.660 55.246 56.100 -0.323 0.000 0.917 234 R CB 1.469 31.183 30.300 -0.977 0.000 1.217 234 R HN 0.806 nan 8.270 nan 0.000 0.471 235 D N 2.259 122.582 120.400 -0.128 0.000 2.557 235 D HA 0.198 4.840 4.640 0.004 0.000 0.236 235 D C -0.560 175.778 176.300 0.062 0.000 1.154 235 D CA -0.340 53.679 54.000 0.032 0.000 0.985 235 D CB -0.274 40.583 40.800 0.095 0.000 1.010 235 D HN 0.171 nan 8.370 nan 0.000 0.516 236 F N 1.398 121.484 119.950 0.226 0.000 2.529 236 F HA 0.094 4.623 4.527 0.004 0.000 0.365 236 F C 1.161 177.225 175.800 0.440 0.000 1.102 236 F CA -0.383 57.807 58.000 0.317 0.000 1.271 236 F CB 0.655 39.751 39.000 0.160 0.000 1.120 236 F HN 0.181 nan 8.300 nan 0.000 0.579 237 C N 6.605 126.286 119.300 0.634 0.000 2.407 237 C HA 0.390 4.852 4.460 0.004 0.000 0.328 237 C C -0.498 174.492 174.990 0.000 0.000 1.137 237 C CA -1.109 58.093 59.018 0.308 0.000 1.390 237 C CB -1.129 26.737 27.740 0.210 0.000 1.989 237 C HN 0.736 nan 8.230 nan 0.000 0.432 238 Y N 5.760 125.816 120.300 -0.406 0.000 2.702 238 Y HA 0.238 4.790 4.550 0.004 0.000 0.336 238 Y C 1.264 176.941 175.900 -0.371 0.000 1.235 238 Y CA 0.235 57.881 58.100 -0.757 0.000 1.492 238 Y CB 0.695 38.813 38.460 -0.569 0.000 1.308 238 Y HN 0.751 nan 8.280 nan 0.000 0.589 239 I N 1.620 121.609 120.570 -0.968 0.000 2.248 239 I HA -0.281 3.891 4.170 0.004 0.000 0.248 239 I C 1.628 177.424 176.117 -0.536 0.000 1.107 239 I CA 1.554 62.432 61.300 -0.703 0.000 1.373 239 I CB -0.687 36.885 38.000 -0.712 0.000 1.055 239 I HN 0.522 nan 8.210 nan 0.000 0.418 240 D N 1.183 121.263 120.400 -0.535 0.000 2.182 240 D HA -0.160 4.482 4.640 0.004 0.000 0.201 240 D C 1.940 178.176 176.300 -0.107 0.000 0.986 240 D CA 1.057 54.940 54.000 -0.196 0.000 0.847 240 D CB -0.500 40.321 40.800 0.035 0.000 0.942 240 D HN 0.428 nan 8.370 nan 0.000 0.467 241 N N 0.247 118.906 118.700 -0.068 0.000 2.166 241 N HA -0.120 4.622 4.740 0.004 0.000 0.186 241 N C 2.095 177.570 175.510 -0.059 0.000 1.019 241 N CA 1.198 54.270 53.050 0.037 0.000 0.856 241 N CB -0.270 38.291 38.487 0.124 0.000 0.993 241 N HN 0.310 nan 8.380 nan 0.000 0.426 242 V N -0.360 119.427 119.914 -0.212 0.000 2.488 242 V HA -0.035 4.088 4.120 0.004 0.000 0.246 242 V C 2.136 178.068 176.094 -0.269 0.000 1.046 242 V CA 0.775 62.902 62.300 -0.289 0.000 1.053 242 V CB -0.408 31.088 31.823 -0.545 0.000 0.679 242 V HN -0.031 nan 8.190 nan 0.000 0.458 243 I N 0.993 121.396 120.570 -0.279 0.000 2.151 243 I HA -0.289 3.883 4.170 0.004 0.000 0.243 243 I C 2.753 178.694 176.117 -0.294 0.000 1.080 243 I CA 2.540 63.700 61.300 -0.234 0.000 1.339 243 I CB -1.556 36.338 38.000 -0.177 0.000 1.039 243 I HN 0.555 nan 8.210 nan 0.000 0.409 244 Q N 0.094 119.629 119.800 -0.443 0.000 2.030 244 Q HA -0.231 4.111 4.340 0.004 0.000 0.204 244 Q C 2.355 178.033 176.000 -0.536 0.000 0.986 244 Q CA 1.684 56.932 55.803 -0.925 0.000 0.843 244 Q CB 0.027 28.354 28.738 -0.685 0.000 0.904 244 Q HN 0.275 nan 8.270 nan 0.000 0.420 245 M N 0.778 120.173 119.600 -0.341 0.000 2.117 245 M HA -0.168 4.315 4.480 0.004 0.000 0.262 245 M C 1.819 177.993 176.300 -0.211 0.000 1.065 245 M CA 1.352 56.456 55.300 -0.328 0.000 1.114 245 M CB -1.339 31.012 32.600 -0.416 0.000 1.361 245 M HN 0.331 nan 8.290 nan 0.000 0.408 246 N N 0.355 118.964 118.700 -0.153 0.000 2.104 246 N HA -0.125 4.617 4.740 0.004 0.000 0.190 246 N C 1.834 177.335 175.510 -0.016 0.000 1.024 246 N CA 1.410 54.423 53.050 -0.062 0.000 0.853 246 N CB -0.091 38.367 38.487 -0.047 0.000 1.008 246 N HN 0.365 nan 8.380 nan 0.000 0.424 247 I N 1.212 121.753 120.570 -0.049 0.000 2.286 247 I HA -0.209 3.963 4.170 0.004 0.000 0.245 247 I C 2.257 178.404 176.117 0.049 0.000 1.104 247 I CA 0.581 61.918 61.300 0.062 0.000 1.397 247 I CB -0.155 37.916 38.000 0.118 0.000 1.072 247 I HN 0.079 nan 8.210 nan 0.000 0.417 248 L N -0.016 121.175 121.223 -0.053 0.000 2.012 248 L HA -0.253 4.089 4.340 0.004 0.000 0.210 248 L C 2.685 179.521 176.870 -0.057 0.000 1.073 248 L CA 1.494 56.304 54.840 -0.049 0.000 0.748 248 L CB -0.591 41.399 42.059 -0.115 0.000 0.891 248 L HN 0.208 nan 8.230 nan 0.000 0.431 249 S N -0.208 115.438 115.700 -0.090 0.000 2.382 249 S HA -0.136 4.336 4.470 0.004 0.000 0.228 249 S C 2.124 176.722 174.600 -0.005 0.000 1.027 249 S CA 1.111 59.268 58.200 -0.071 0.000 0.991 249 S CB -0.296 62.855 63.200 -0.082 0.000 0.823 249 S HN 0.502 nan 8.310 nan 0.000 0.469 250 A N 0.326 123.156 122.820 0.017 0.000 2.070 250 A HA 0.098 4.421 4.320 0.004 0.000 0.220 250 A C 1.413 178.973 177.584 -0.041 0.000 1.159 250 A CA 1.068 53.105 52.037 0.000 0.000 0.656 250 A CB -0.203 18.783 19.000 -0.024 0.000 0.800 250 A HN 0.414 nan 8.150 nan 0.000 0.453 251 L N -0.601 120.611 121.223 -0.018 0.000 3.110 251 L HA 0.399 4.741 4.340 0.004 0.000 0.266 251 L C 0.786 177.673 176.870 0.029 0.000 1.257 251 L CA 0.184 55.030 54.840 0.011 0.000 1.038 251 L CB 0.384 42.452 42.059 0.016 0.000 1.395 251 L HN 0.264 nan 8.230 nan 0.000 0.566 252 A N 0.745 123.577 122.820 0.021 0.000 2.445 252 A HA 0.333 4.655 4.320 0.004 0.000 0.242 252 A C 0.525 178.129 177.584 0.033 0.000 1.075 252 A CA -0.331 51.718 52.037 0.019 0.000 0.777 252 A CB 0.127 19.136 19.000 0.016 0.000 1.013 252 A HN 0.399 nan 8.150 nan 0.000 0.493 253 K N 1.682 122.103 120.400 0.035 0.000 2.414 253 K HA 0.011 4.333 4.320 0.004 0.000 0.272 253 K C -0.014 176.609 176.600 0.038 0.000 0.993 253 K CA 0.445 56.753 56.287 0.036 0.000 0.964 253 K CB 0.504 33.025 32.500 0.035 0.000 0.925 253 K HN 0.669 nan 8.250 nan 0.000 0.487 254 D N 1.619 122.038 120.400 0.031 0.000 2.133 254 D HA -0.232 4.410 4.640 0.004 0.000 0.195 254 D C 1.884 178.204 176.300 0.034 0.000 0.997 254 D CA 2.235 56.250 54.000 0.026 0.000 0.840 254 D CB 0.054 40.864 40.800 0.018 0.000 0.947 254 D HN 0.712 nan 8.370 nan 0.000 0.452 255 S N -0.702 115.020 115.700 0.037 0.000 2.442 255 S HA -0.088 4.384 4.470 0.004 0.000 0.236 255 S C 1.934 176.569 174.600 0.059 0.000 1.007 255 S CA 0.970 59.194 58.200 0.041 0.000 0.965 255 S CB -0.251 62.971 63.200 0.037 0.000 0.773 255 S HN 0.310 nan 8.310 nan 0.000 0.504 256 A N 0.910 123.776 122.820 0.078 0.000 2.178 256 A HA 0.304 4.627 4.320 0.004 0.000 0.211 256 A C 1.200 178.881 177.584 0.162 0.000 1.157 256 A CA -0.103 52.015 52.037 0.135 0.000 0.780 256 A CB -0.080 18.995 19.000 0.125 0.000 0.828 256 A HN 0.545 nan 8.150 nan 0.000 0.476 257 K N -0.457 120.002 120.400 0.097 0.000 2.386 257 K HA 0.173 4.496 4.320 0.004 0.000 0.249 257 K C 0.022 176.660 176.600 0.062 0.000 1.055 257 K CA -0.076 56.262 56.287 0.085 0.000 0.930 257 K CB 0.091 32.612 32.500 0.036 0.000 1.230 257 K HN 0.073 nan 8.250 nan 0.000 0.507 258 D N 0.776 121.208 120.400 0.053 0.000 2.706 258 D HA -0.198 4.445 4.640 0.004 0.000 0.230 258 D C -1.144 175.164 176.300 0.012 0.000 1.184 258 D CA 0.775 54.805 54.000 0.049 0.000 0.628 258 D CB -1.015 39.808 40.800 0.039 0.000 1.019 258 D HN 0.437 nan 8.370 nan 0.000 0.415 259 N N -0.245 118.452 118.700 -0.005 0.000 2.321 259 N HA 0.570 5.313 4.740 0.004 0.000 0.290 259 N C -0.419 174.946 175.510 -0.242 0.000 1.212 259 N CA -0.596 52.344 53.050 -0.182 0.000 0.767 259 N CB 1.307 39.593 38.487 -0.335 0.000 1.494 259 N HN 0.051 nan 8.380 nan 0.000 0.479 260 I N 1.779 122.123 120.570 -0.377 0.000 2.433 260 I HA 0.365 4.537 4.170 0.004 0.000 0.292 260 I C -1.208 174.645 176.117 -0.440 0.000 1.001 260 I CA -0.537 60.594 61.300 -0.281 0.000 1.119 260 I CB 1.047 38.962 38.000 -0.142 0.000 1.289 260 I HN 0.377 nan 8.210 nan 0.000 0.438 261 Y N 4.119 124.390 120.300 -0.048 0.000 2.406 261 Y HA 0.368 4.920 4.550 0.004 0.000 0.340 261 Y C 0.041 175.955 175.900 0.022 0.000 0.975 261 Y CA -1.204 56.884 58.100 -0.021 0.000 1.056 261 Y CB 1.196 39.612 38.460 -0.074 0.000 1.210 261 Y HN 0.438 nan 8.280 nan 0.000 0.448 262 N N 1.776 120.623 118.700 0.244 0.000 2.454 262 N HA 0.117 4.859 4.740 0.004 0.000 0.260 262 N C -0.923 174.658 175.510 0.118 0.000 1.218 262 N CA 0.157 53.371 53.050 0.273 0.000 0.904 262 N CB 1.135 39.719 38.487 0.161 0.000 1.065 262 N HN 0.340 nan 8.380 nan 0.000 0.462 263 V N 1.522 121.556 119.914 0.199 0.000 2.284 263 V HA 0.722 4.844 4.120 0.004 0.000 0.274 263 V C 0.220 176.392 176.094 0.129 0.000 1.023 263 V CA -0.374 61.962 62.300 0.060 0.000 0.808 263 V CB 0.257 32.167 31.823 0.145 0.000 1.035 263 V HN 0.875 nan 8.190 nan 0.000 0.445 264 A N 3.983 126.819 122.820 0.028 0.000 2.594 264 A HA 0.806 5.128 4.320 0.004 0.000 0.307 264 A C 0.002 177.645 177.584 0.098 0.000 1.203 264 A CA -0.117 51.923 52.037 0.006 0.000 0.644 264 A CB 1.240 20.016 19.000 -0.374 0.000 1.349 264 A HN 0.255 nan 8.150 nan 0.000 0.510 265 V N -0.454 119.482 119.914 0.036 0.000 3.379 265 V HA 0.446 4.568 4.120 0.004 0.000 0.249 265 V C 1.717 177.802 176.094 -0.016 0.000 1.184 265 V CA 1.395 63.715 62.300 0.033 0.000 1.106 265 V CB 0.386 32.247 31.823 0.063 0.000 0.826 265 V HN 2.356 nan 8.190 nan 0.000 0.465 266 G N 0.413 109.179 108.800 -0.057 0.000 2.179 266 G HA2 -0.172 3.790 3.960 0.004 0.000 0.220 266 G HA3 -0.172 3.790 3.960 0.004 0.000 0.220 266 G C -0.127 174.759 174.900 -0.023 0.000 0.990 266 G CA 0.110 45.171 45.100 -0.065 0.000 0.646 266 G HN 0.460 nan 8.290 nan 0.000 0.517 267 D N -0.199 120.209 120.400 0.014 0.000 2.387 267 D HA 0.620 5.262 4.640 0.004 0.000 0.251 267 D C 0.625 176.967 176.300 0.070 0.000 1.141 267 D CA -0.109 53.922 54.000 0.052 0.000 0.987 267 D CB 0.922 41.773 40.800 0.084 0.000 1.116 267 D HN 0.360 nan 8.370 nan 0.000 0.491 268 R N 0.336 120.892 120.500 0.095 0.000 2.569 268 R HA 0.305 4.647 4.340 0.004 0.000 0.293 268 R C -1.351 175.043 176.300 0.156 0.000 1.186 268 R CA -0.487 55.674 56.100 0.102 0.000 0.956 268 R CB 0.710 31.042 30.300 0.054 0.000 1.196 268 R HN 0.545 nan 8.270 nan 0.000 0.444 269 T N 0.599 115.295 114.554 0.238 0.000 2.829 269 T HA 0.387 4.739 4.350 0.004 0.000 0.280 269 T C 0.548 175.433 174.700 0.309 0.000 0.999 269 T CA -0.507 61.776 62.100 0.306 0.000 0.983 269 T CB 1.696 70.823 68.868 0.432 0.000 0.968 269 T HN 0.538 nan 8.240 nan 0.000 0.446 270 T N 1.497 116.195 114.554 0.239 0.000 2.754 270 T HA 0.331 4.683 4.350 0.004 0.000 0.286 270 T C 1.581 176.446 174.700 0.275 0.000 0.997 270 T CA -0.872 61.368 62.100 0.235 0.000 0.982 270 T CB 0.257 69.233 68.868 0.181 0.000 1.027 270 T HN 0.573 nan 8.240 nan 0.000 0.529 271 L N 0.747 122.132 121.223 0.269 0.000 2.156 271 L HA -0.051 4.291 4.340 0.004 0.000 0.208 271 L C 2.734 179.793 176.870 0.315 0.000 1.095 271 L CA 0.813 55.842 54.840 0.315 0.000 0.770 271 L CB -0.647 41.597 42.059 0.309 0.000 0.914 271 L HN 0.648 nan 8.230 nan 0.000 0.439 272 N N 0.465 119.282 118.700 0.195 0.000 2.084 272 N HA -0.193 4.549 4.740 0.004 0.000 0.190 272 N C 1.697 177.236 175.510 0.048 0.000 1.030 272 N CA 1.413 54.527 53.050 0.107 0.000 0.849 272 N CB -0.202 38.349 38.487 0.107 0.000 1.012 272 N HN 0.448 nan 8.380 nan 0.000 0.423 273 E N 0.625 120.847 120.200 0.036 0.000 2.110 273 E HA -0.143 4.209 4.350 0.004 0.000 0.193 273 E C 1.961 178.503 176.600 -0.095 0.000 0.988 273 E CA 0.459 56.785 56.400 -0.122 0.000 0.804 273 E CB -0.126 29.527 29.700 -0.078 0.000 0.745 273 E HN 0.130 nan 8.360 nan 0.000 0.458 274 L N 1.345 122.650 121.223 0.138 0.000 2.017 274 L HA -0.218 4.124 4.340 0.004 0.000 0.208 274 L C 2.350 179.362 176.870 0.237 0.000 1.073 274 L CA 2.177 57.121 54.840 0.174 0.000 0.745 274 L CB -0.652 41.423 42.059 0.027 0.000 0.894 274 L HN 0.111 nan 8.230 nan 0.000 0.432 275 S N -0.725 115.154 115.700 0.298 0.000 2.359 275 S HA -0.174 4.298 4.470 0.004 0.000 0.223 275 S C 2.163 176.787 174.600 0.038 0.000 1.039 275 S CA 1.088 59.328 58.200 0.066 0.000 1.042 275 S CB -1.984 61.055 63.200 -0.268 0.000 0.915 275 S HN 0.527 nan 8.310 nan 0.000 0.439 276 G N 0.870 109.660 108.800 -0.017 0.000 2.553 276 G HA2 -0.235 3.727 3.960 0.004 0.000 0.218 276 G HA3 -0.235 3.727 3.960 0.004 0.000 0.218 276 G C 1.270 176.210 174.900 0.067 0.000 1.195 276 G CA 1.253 46.345 45.100 -0.014 0.000 0.779 276 G HN 0.524 nan 8.290 nan 0.000 0.577 277 Y N 0.790 121.123 120.300 0.054 0.000 2.114 277 Y HA -0.084 4.468 4.550 0.004 0.000 0.282 277 Y C 2.868 178.778 175.900 0.016 0.000 1.165 277 Y CA 0.798 58.910 58.100 0.019 0.000 1.148 277 Y CB -0.681 37.764 38.460 -0.025 0.000 0.972 277 Y HN 0.154 nan 8.280 nan 0.000 0.504 278 I N -1.740 118.946 120.570 0.193 0.000 2.179 278 I HA -0.362 3.810 4.170 0.004 0.000 0.242 278 I C 2.256 178.456 176.117 0.137 0.000 1.088 278 I CA 1.655 63.026 61.300 0.118 0.000 1.357 278 I CB -0.588 37.480 38.000 0.113 0.000 1.051 278 I HN 0.152 nan 8.210 nan 0.000 0.409 279 Y N 2.195 122.504 120.300 0.016 0.000 2.128 279 Y HA -0.326 4.226 4.550 0.004 0.000 0.284 279 Y C 2.232 178.139 175.900 0.011 0.000 1.154 279 Y CA 1.804 59.898 58.100 -0.009 0.000 1.149 279 Y CB -0.514 37.919 38.460 -0.045 0.000 0.976 279 Y HN 0.220 nan 8.280 nan 0.000 0.505 280 D N 0.003 120.404 120.400 0.002 0.000 2.104 280 D HA -0.176 4.466 4.640 0.004 0.000 0.194 280 D C 2.047 178.313 176.300 -0.058 0.000 0.994 280 D CA 1.638 55.597 54.000 -0.067 0.000 0.830 280 D CB -0.221 40.612 40.800 0.055 0.000 0.959 280 D HN 0.429 nan 8.370 nan 0.000 0.452 281 E N 0.107 120.314 120.200 0.011 0.000 2.152 281 E HA -0.038 4.314 4.350 0.004 0.000 0.192 281 E C 2.431 179.036 176.600 0.007 0.000 0.983 281 E CA 0.109 56.520 56.400 0.018 0.000 0.818 281 E CB -0.095 29.629 29.700 0.041 0.000 0.758 281 E HN 0.359 nan 8.360 nan 0.000 0.467 282 L N 0.954 122.170 121.223 -0.013 0.000 2.109 282 L HA -0.110 4.232 4.340 0.004 0.000 0.207 282 L C 2.124 178.981 176.870 -0.022 0.000 1.086 282 L CA 0.596 55.435 54.840 -0.002 0.000 0.760 282 L CB -0.240 41.822 42.059 0.005 0.000 0.910 282 L HN 0.055 nan 8.230 nan 0.000 0.437 283 N N 0.308 118.920 118.700 -0.146 0.000 2.120 283 N HA -0.126 4.616 4.740 0.004 0.000 0.188 283 N C 1.806 177.279 175.510 -0.063 0.000 1.024 283 N CA 1.167 54.120 53.050 -0.163 0.000 0.852 283 N CB -0.190 38.104 38.487 -0.321 0.000 1.003 283 N HN 0.298 nan 8.380 nan 0.000 0.424 284 L N 1.184 122.382 121.223 -0.041 0.000 2.549 284 L HA -0.038 4.304 4.340 0.004 0.000 0.230 284 L C 0.896 177.790 176.870 0.040 0.000 1.162 284 L CA 0.588 55.426 54.840 -0.003 0.000 0.834 284 L CB -0.456 41.603 42.059 -0.001 0.000 0.947 284 L HN 0.198 nan 8.230 nan 0.000 0.452 285 I N -4.652 115.965 120.570 0.079 0.000 2.998 285 I HA 0.429 4.601 4.170 0.004 0.000 0.338 285 I C 0.156 176.436 176.117 0.271 0.000 1.413 285 I CA -0.793 60.593 61.300 0.144 0.000 0.880 285 I CB -0.022 38.062 38.000 0.139 0.000 2.051 285 I HN 0.018 nan 8.210 nan 0.000 0.561 286 H N 1.730 120.822 119.070 0.037 0.000 1.453 286 H HA -0.236 4.323 4.556 0.004 0.000 0.090 286 H C 0.059 175.402 175.328 0.025 0.000 1.001 286 H CA 1.475 57.475 56.048 -0.080 0.000 1.901 286 H CB -0.483 29.092 29.762 -0.312 0.000 2.257 286 H HN 0.824 nan 8.280 nan 0.000 0.961 294 K N 6.331 126.583 120.400 -0.248 0.000 2.376 294 K HA 0.556 4.879 4.320 0.004 0.000 0.257 294 K C -1.981 174.631 176.600 0.020 0.000 0.939 294 K CA -0.380 55.872 56.287 -0.059 0.000 0.809 294 K CB 1.032 33.468 32.500 -0.107 0.000 1.121 294 K HN 0.361 nan 8.250 nan 0.000 0.425 295 Y N 4.315 124.609 120.300 -0.010 0.000 2.350 295 Y HA 0.341 4.893 4.550 0.004 0.000 0.340 295 Y C 0.902 176.815 175.900 0.022 0.000 1.006 295 Y CA -0.391 57.708 58.100 -0.002 0.000 1.166 295 Y CB 1.068 39.500 38.460 -0.047 0.000 1.168 295 Y HN 0.595 nan 8.280 nan 0.000 0.502 296 R N 0.545 121.115 120.500 0.116 0.000 3.067 296 R HA 0.603 4.945 4.340 0.004 0.000 0.222 296 R C -0.794 175.485 176.300 -0.034 0.000 1.551 296 R CA -1.052 55.075 56.100 0.045 0.000 1.034 296 R CB 0.364 30.661 30.300 -0.004 0.000 1.889 296 R HN 0.343 nan 8.270 nan 0.000 0.526 297 E N -0.050 120.127 120.200 -0.039 0.000 2.314 297 E HA 0.255 4.608 4.350 0.004 0.000 0.262 297 E C -1.027 175.538 176.600 -0.059 0.000 1.093 297 E CA -0.723 55.647 56.400 -0.051 0.000 0.908 297 E CB 0.382 30.109 29.700 0.045 0.000 1.091 297 E HN 0.303 nan 8.360 nan 0.000 0.425 298 F N 1.298 121.279 119.950 0.053 0.000 2.595 298 F HA 0.053 4.582 4.527 0.004 0.000 0.359 298 F C 1.520 177.339 175.800 0.032 0.000 1.147 298 F CA 0.597 58.623 58.000 0.044 0.000 1.341 298 F CB 0.354 39.375 39.000 0.034 0.000 1.104 298 F HN 0.173 nan 8.300 nan 0.000 0.603 299 R N 1.509 122.146 120.500 0.228 0.000 2.442 299 R HA 0.158 4.500 4.340 0.004 0.000 0.291 299 R C -0.217 176.161 176.300 0.131 0.000 1.069 299 R CA -0.254 55.930 56.100 0.140 0.000 1.022 299 R CB 0.484 30.850 30.300 0.109 0.000 0.976 299 R HN 0.810 nan 8.270 nan 0.000 0.443 300 S N 1.926 117.681 115.700 0.093 0.000 2.548 300 S HA 0.338 4.810 4.470 0.004 0.000 0.277 300 S C 0.996 175.625 174.600 0.049 0.000 1.315 300 S CA -0.033 58.205 58.200 0.064 0.000 1.050 300 S CB 1.632 64.863 63.200 0.053 0.000 0.918 300 S HN 0.899 nan 8.310 nan 0.000 0.497 301 G N 1.196 110.015 108.800 0.031 0.000 2.143 301 G HA2 -0.237 3.726 3.960 0.004 0.000 0.248 301 G HA3 -0.237 3.726 3.960 0.004 0.000 0.248 301 G C -0.287 174.631 174.900 0.030 0.000 0.991 301 G CA 0.199 45.315 45.100 0.027 0.000 0.689 301 G HN 0.975 nan 8.290 nan 0.000 0.522 302 D N -0.261 120.158 120.400 0.032 0.000 2.304 302 D HA 0.483 5.125 4.640 0.004 0.000 0.247 302 D C 0.672 176.977 176.300 0.008 0.000 1.089 302 D CA -0.265 53.756 54.000 0.036 0.000 0.910 302 D CB 1.386 42.232 40.800 0.076 0.000 1.199 302 D HN 0.124 nan 8.370 nan 0.000 0.426 303 V N 4.555 124.475 119.914 0.009 0.000 2.498 303 V HA 0.195 4.317 4.120 0.004 0.000 0.279 303 V C 1.336 177.411 176.094 -0.032 0.000 1.048 303 V CA -0.422 61.874 62.300 -0.008 0.000 0.967 303 V CB 1.307 33.135 31.823 0.008 0.000 0.988 303 V HN 0.553 nan 8.190 nan 0.000 0.473 304 R N 3.542 123.986 120.500 -0.094 0.000 2.089 304 R HA 0.009 4.351 4.340 0.004 0.000 0.222 304 R C 0.548 176.701 176.300 -0.245 0.000 1.151 304 R CA 1.559 57.517 56.100 -0.236 0.000 0.908 304 R CB -0.112 29.967 30.300 -0.367 0.000 0.813 304 R HN 0.745 nan 8.270 nan 0.000 0.440 305 H N -1.387 117.704 119.070 0.036 0.000 2.524 305 H HA 0.486 5.044 4.556 0.004 0.000 0.353 305 H C -0.993 174.354 175.328 0.030 0.000 1.136 305 H CA -0.609 55.462 56.048 0.039 0.000 1.193 305 H CB 1.811 31.598 29.762 0.041 0.000 1.558 305 H HN 0.243 nan 8.280 nan 0.000 0.515 306 S N 2.451 118.251 115.700 0.167 0.000 2.736 306 S HA 0.293 4.766 4.470 0.004 0.000 0.285 306 S C -1.217 173.487 174.600 0.174 0.000 1.163 306 S CA -0.647 57.636 58.200 0.137 0.000 1.025 306 S CB 0.940 64.183 63.200 0.071 0.000 1.030 306 S HN 0.713 nan 8.310 nan 0.000 0.486 307 Q N 3.582 123.487 119.800 0.174 0.000 2.268 307 Q HA 0.670 5.012 4.340 0.004 0.000 0.266 307 Q C -1.193 174.790 176.000 -0.028 0.000 1.006 307 Q CA -0.682 55.165 55.803 0.073 0.000 0.824 307 Q CB 1.897 30.649 28.738 0.024 0.000 1.306 307 Q HN 0.828 nan 8.270 nan 0.000 0.424 308 A N 2.802 125.433 122.820 -0.316 0.000 2.316 308 A HA 0.367 4.689 4.320 0.004 0.000 0.284 308 A C -0.643 176.790 177.584 -0.252 0.000 1.115 308 A CA -0.347 51.344 52.037 -0.575 0.000 0.812 308 A CB 0.863 19.077 19.000 -1.310 0.000 1.064 308 A HN 0.733 nan 8.150 nan 0.000 0.489 309 D N 2.125 122.431 120.400 -0.157 0.000 2.349 309 D HA 0.348 4.990 4.640 0.004 0.000 0.232 309 D C -0.117 176.165 176.300 -0.030 0.000 1.071 309 D CA -0.236 53.726 54.000 -0.064 0.000 0.832 309 D CB 1.443 42.233 40.800 -0.017 0.000 1.086 309 D HN 0.071 nan 8.370 nan 0.000 0.504 310 V N 3.705 123.616 119.914 -0.005 0.000 3.342 310 V HA -0.017 4.105 4.120 0.004 0.000 0.322 310 V C 1.979 178.142 176.094 0.115 0.000 1.370 310 V CA 0.253 62.596 62.300 0.072 0.000 1.170 310 V CB 0.042 31.940 31.823 0.125 0.000 1.101 310 V HN 0.591 nan 8.190 nan 0.000 0.442 311 T N 0.005 114.605 114.554 0.078 0.000 2.720 311 T HA -0.269 4.083 4.350 0.004 0.000 0.268 311 T C 1.952 176.721 174.700 0.114 0.000 1.037 311 T CA 1.758 63.905 62.100 0.079 0.000 1.144 311 T CB -0.058 68.843 68.868 0.055 0.000 0.864 311 T HN 0.448 nan 8.240 nan 0.000 0.444 312 K N 0.946 121.430 120.400 0.139 0.000 2.032 312 K HA -0.095 4.227 4.320 0.004 0.000 0.209 312 K C 2.551 179.329 176.600 0.297 0.000 1.048 312 K CA 1.386 57.791 56.287 0.198 0.000 0.927 312 K CB -0.327 32.276 32.500 0.171 0.000 0.712 312 K HN 0.317 nan 8.250 nan 0.000 0.441 313 A N 1.151 124.144 122.820 0.288 0.000 1.898 313 A HA -0.108 4.214 4.320 0.004 0.000 0.216 313 A C 2.078 179.745 177.584 0.138 0.000 1.181 313 A CA 1.221 53.330 52.037 0.120 0.000 0.620 313 A CB -0.497 18.514 19.000 0.019 0.000 0.819 313 A HN 0.323 nan 8.150 nan 0.000 0.442 314 I N -0.036 120.645 120.570 0.185 0.000 2.151 314 I HA -0.287 3.885 4.170 0.004 0.000 0.243 314 I C 1.873 178.039 176.117 0.082 0.000 1.080 314 I CA 1.782 63.154 61.300 0.119 0.000 1.339 314 I CB -0.304 37.739 38.000 0.072 0.000 1.039 314 I HN 0.279 nan 8.210 nan 0.000 0.409 315 D N 0.179 120.633 120.400 0.090 0.000 2.149 315 D HA -0.019 4.623 4.640 0.004 0.000 0.206 315 D C 2.300 178.647 176.300 0.078 0.000 0.967 315 D CA 1.104 55.149 54.000 0.075 0.000 0.848 315 D CB -0.108 40.737 40.800 0.075 0.000 0.998 315 D HN 0.249 nan 8.370 nan 0.000 0.474 316 L N -0.196 121.093 121.223 0.110 0.000 2.162 316 L HA 0.078 4.420 4.340 0.004 0.000 0.205 316 L C 1.952 178.842 176.870 0.033 0.000 1.086 316 L CA 0.580 55.489 54.840 0.116 0.000 0.778 316 L CB 0.115 42.333 42.059 0.264 0.000 0.928 316 L HN -0.033 nan 8.230 nan 0.000 0.446 317 L N -1.266 119.927 121.223 -0.050 0.000 2.664 317 L HA 0.137 4.479 4.340 0.004 0.000 0.233 317 L C 0.186 177.045 176.870 -0.018 0.000 1.113 317 L CA -0.163 54.616 54.840 -0.100 0.000 0.896 317 L CB 0.364 42.244 42.059 -0.299 0.000 1.163 317 L HN 0.062 nan 8.230 nan 0.000 0.497 318 K N 0.027 120.441 120.400 0.025 0.000 3.162 318 K HA -0.246 4.076 4.320 0.004 0.000 0.268 318 K C -0.447 176.200 176.600 0.078 0.000 1.062 318 K CA 0.574 56.890 56.287 0.047 0.000 0.769 318 K CB -2.507 30.017 32.500 0.041 0.000 1.274 318 K HN 0.246 nan 8.250 nan 0.000 0.478 319 Y N 1.746 122.003 120.300 -0.071 0.000 2.526 319 Y HA 0.149 4.702 4.550 0.004 0.000 0.330 319 Y C 0.282 176.156 175.900 -0.043 0.000 1.156 319 Y CA -0.362 57.687 58.100 -0.085 0.000 1.419 319 Y CB 0.632 39.025 38.460 -0.111 0.000 1.250 319 Y HN 0.025 nan 8.280 nan 0.000 0.540 320 R N 8.026 128.326 120.500 -0.332 0.000 2.407 320 R HA 0.264 4.607 4.340 0.004 0.000 0.298 320 R C -2.970 173.014 176.300 -0.527 0.000 1.166 320 R CA -2.313 53.565 56.100 -0.370 0.000 1.006 320 R CB 0.764 30.998 30.300 -0.111 0.000 1.145 320 R HN 0.522 nan 8.270 nan 0.000 0.538 321 P HA 0.004 nan 4.420 nan 0.000 0.268 321 P C 0.203 177.378 177.300 -0.208 0.000 1.282 321 P CA 0.006 62.810 63.100 -0.492 0.000 0.880 321 P CB 0.464 31.900 31.700 -0.440 0.000 0.971 322 N N 4.075 122.707 118.700 -0.114 0.000 2.290 322 N HA -0.045 4.698 4.740 0.004 0.000 0.179 322 N C 0.281 175.760 175.510 -0.051 0.000 1.016 322 N CA 0.828 53.839 53.050 -0.066 0.000 0.871 322 N CB -0.337 38.134 38.487 -0.028 0.000 0.987 322 N HN 0.340 nan 8.380 nan 0.000 0.431 323 I N 0.904 121.460 120.570 -0.022 0.000 2.355 323 I HA 0.231 4.403 4.170 0.004 0.000 0.288 323 I C 0.266 176.378 176.117 -0.009 0.000 0.999 323 I CA -0.641 60.636 61.300 -0.038 0.000 1.163 323 I CB 1.640 39.606 38.000 -0.057 0.000 1.316 323 I HN -0.091 nan 8.210 nan 0.000 0.454 324 K N 4.337 124.723 120.400 -0.024 0.000 2.362 324 K HA 0.390 4.713 4.320 0.004 0.000 0.245 324 K C 1.158 177.785 176.600 0.046 0.000 1.040 324 K CA -0.630 55.667 56.287 0.018 0.000 0.961 324 K CB 1.307 33.801 32.500 -0.009 0.000 1.252 324 K HN 0.528 nan 8.250 nan 0.000 0.503 325 I N 0.818 121.429 120.570 0.069 0.000 2.163 325 I HA -0.281 3.892 4.170 0.004 0.000 0.240 325 I C 2.045 178.137 176.117 -0.041 0.000 1.081 325 I CA 1.517 62.886 61.300 0.114 0.000 1.353 325 I CB 0.070 38.097 38.000 0.045 0.000 1.054 325 I HN 0.469 nan 8.210 nan 0.000 0.407 326 R N 0.808 121.170 120.500 -0.231 0.000 2.083 326 R HA -0.228 4.114 4.340 0.004 0.000 0.237 326 R C 2.240 178.468 176.300 -0.120 0.000 1.137 326 R CA 1.922 57.869 56.100 -0.255 0.000 0.951 326 R CB -0.708 29.414 30.300 -0.296 0.000 0.851 326 R HN 0.486 nan 8.270 nan 0.000 0.434 327 E N -0.240 119.892 120.200 -0.114 0.000 2.118 327 E HA -0.160 4.192 4.350 0.004 0.000 0.195 327 E C 1.962 178.435 176.600 -0.212 0.000 0.992 327 E CA 1.367 57.686 56.400 -0.135 0.000 0.804 327 E CB -0.215 29.401 29.700 -0.139 0.000 0.741 327 E HN 0.481 nan 8.360 nan 0.000 0.458 328 G N 0.756 109.443 108.800 -0.189 0.000 2.404 328 G HA2 -0.216 3.746 3.960 0.004 0.000 0.215 328 G HA3 -0.216 3.746 3.960 0.004 0.000 0.215 328 G C 1.426 176.402 174.900 0.126 0.000 1.174 328 G CA 0.474 45.389 45.100 -0.308 0.000 0.780 328 G HN 0.157 nan 8.290 nan 0.000 0.537 329 L N 0.530 121.890 121.223 0.227 0.000 2.042 329 L HA 0.040 4.382 4.340 0.004 0.000 0.210 329 L C 2.765 179.697 176.870 0.103 0.000 1.076 329 L CA 1.594 56.529 54.840 0.158 0.000 0.749 329 L CB -0.911 41.140 42.059 -0.013 0.000 0.893 329 L HN 0.233 nan 8.230 nan 0.000 0.432 330 R N -0.662 119.853 120.500 0.025 0.000 2.096 330 R HA -0.137 4.205 4.340 0.004 0.000 0.235 330 R C 2.173 178.493 176.300 0.033 0.000 1.127 330 R CA 1.241 57.352 56.100 0.019 0.000 0.968 330 R CB -0.191 30.097 30.300 -0.019 0.000 0.861 330 R HN 0.308 nan 8.270 nan 0.000 0.440 331 L N -0.147 121.067 121.223 -0.016 0.000 2.478 331 L HA 0.006 4.348 4.340 0.004 0.000 0.223 331 L C 1.960 178.923 176.870 0.155 0.000 1.140 331 L CA 0.551 55.399 54.840 0.012 0.000 0.842 331 L CB 0.189 42.162 42.059 -0.143 0.000 0.953 331 L HN 0.154 nan 8.230 nan 0.000 0.452 332 S N -1.100 114.737 115.700 0.228 0.000 2.427 332 S HA 0.036 4.508 4.470 0.004 0.000 0.224 332 S C 1.981 176.843 174.600 0.437 0.000 1.047 332 S CA 0.427 58.852 58.200 0.375 0.000 0.953 332 S CB 0.088 63.593 63.200 0.508 0.000 0.824 332 S HN 0.198 nan 8.310 nan 0.000 0.502 333 M N 1.405 121.200 119.600 0.325 0.000 2.065 333 M HA -0.039 4.443 4.480 0.004 0.000 0.259 333 M C -0.956 175.518 176.300 0.289 0.000 1.069 333 M CA 1.648 57.130 55.300 0.304 0.000 1.110 333 M CB -2.915 29.787 32.600 0.170 0.000 1.328 333 M HN 0.083 nan 8.290 nan 0.000 0.405 334 P HA -0.196 nan 4.420 nan 0.000 0.218 334 P C 1.403 178.813 177.300 0.183 0.000 1.146 334 P CA 1.286 64.489 63.100 0.171 0.000 0.813 334 P CB -0.351 31.434 31.700 0.141 0.000 0.778 335 W N -1.278 120.054 121.300 0.053 0.000 2.409 335 W HA -0.147 4.515 4.660 0.004 0.000 0.299 335 W C 1.905 178.385 176.519 -0.065 0.000 1.203 335 W CA 1.187 58.503 57.345 -0.049 0.000 1.298 335 W CB -0.753 28.609 29.460 -0.164 0.000 1.127 335 W HN -0.110 nan 8.180 nan 0.000 0.528 336 Y N -0.405 120.085 120.300 0.316 0.000 2.263 336 Y HA -0.194 4.358 4.550 0.004 0.000 0.292 336 Y C 2.424 178.339 175.900 0.025 0.000 1.130 336 Y CA 1.724 59.941 58.100 0.195 0.000 1.179 336 Y CB -1.065 37.551 38.460 0.259 0.000 0.998 336 Y HN -0.246 nan 8.280 nan 0.000 0.532 337 V N 0.003 119.999 119.914 0.137 0.000 2.261 337 V HA -0.319 3.804 4.120 0.004 0.000 0.246 337 V C 2.353 178.421 176.094 -0.044 0.000 1.047 337 V CA 2.179 64.488 62.300 0.016 0.000 1.015 337 V CB -0.564 31.274 31.823 0.024 0.000 0.642 337 V HN 0.244 nan 8.190 nan 0.000 0.446 338 R N -1.104 119.344 120.500 -0.087 0.000 2.249 338 R HA -0.182 4.160 4.340 0.004 0.000 0.230 338 R C 1.963 178.115 176.300 -0.247 0.000 1.121 338 R CA 1.662 57.666 56.100 -0.160 0.000 0.997 338 R CB -0.219 29.973 30.300 -0.180 0.000 0.867 338 R HN 0.562 nan 8.270 nan 0.000 0.465 339 F N -0.809 118.839 119.950 -0.502 0.000 2.505 339 F HA 0.213 4.743 4.527 0.004 0.000 0.289 339 F C 1.037 176.626 175.800 -0.351 0.000 1.101 339 F CA 0.323 57.956 58.000 -0.612 0.000 1.446 339 F CB 0.404 38.734 39.000 -1.118 0.000 1.123 339 F HN -0.095 nan 8.300 nan 0.000 0.564 340 L N 1.039 122.141 121.223 -0.201 0.000 2.611 340 L HA 0.124 4.466 4.340 0.004 0.000 0.229 340 L C -0.486 176.270 176.870 -0.190 0.000 1.137 340 L CA -0.032 54.694 54.840 -0.190 0.000 0.901 340 L CB -0.636 41.425 42.059 0.003 0.000 1.098 340 L HN 0.085 nan 8.230 nan 0.000 0.456 341 K N 0.000 120.274 120.400 -0.210 0.000 2.780 341 K HA 0.000 4.322 4.320 0.004 0.000 0.191 341 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 341 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 341 K HN 0.000 nan 8.250 nan 0.000 0.543