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 3ivh_1_A DATA FIRST_RESID 59 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA GXXXXQSEVL ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VCWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEDXXXXXX DCYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYNI 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 59 S HA 0.000 nan 4.470 nan 0.000 0.327 59 S C 0.000 174.747 174.600 0.245 0.000 1.055 59 S CA 0.000 58.314 58.200 0.190 0.000 1.107 59 S CB 0.000 63.301 63.200 0.169 0.000 0.593 60 F N 2.903 122.908 119.950 0.091 0.000 2.662 60 F HA 0.245 4.760 4.527 -0.020 0.000 0.319 60 F C 0.552 176.391 175.800 0.064 0.000 1.079 60 F CA -0.730 57.313 58.000 0.073 0.000 1.062 60 F CB 0.912 39.956 39.000 0.073 0.000 1.299 60 F HN 0.503 nan 8.300 nan 0.000 0.487 61 V N 4.438 124.543 119.914 0.318 0.000 2.469 61 V HA -0.204 3.899 4.120 -0.028 0.000 0.251 61 V C 1.554 177.546 176.094 -0.170 0.000 1.064 61 V CA 2.613 64.939 62.300 0.043 0.000 1.066 61 V CB -0.319 31.544 31.823 0.067 0.000 0.667 61 V HN 0.775 nan 8.190 nan 0.000 0.461 62 E N -0.839 119.020 120.200 -0.568 0.000 2.418 62 E HA -0.114 4.220 4.350 -0.028 0.000 0.197 62 E C 1.910 178.387 176.600 -0.206 0.000 1.026 62 E CA 0.977 57.061 56.400 -0.527 0.000 0.862 62 E CB -0.067 29.032 29.700 -1.001 0.000 0.799 62 E HN 0.607 nan 8.360 nan 0.000 0.518 63 M N 0.453 119.996 119.600 -0.096 0.000 2.509 63 M HA 0.055 4.518 4.480 -0.028 0.000 0.250 63 M C 0.489 176.803 176.300 0.023 0.000 1.132 63 M CA 0.060 55.382 55.300 0.036 0.000 1.080 63 M CB 0.750 33.427 32.600 0.129 0.000 1.408 63 M HN -0.190 nan 8.290 nan 0.000 0.484 64 V N 2.306 122.215 119.914 -0.007 0.000 2.673 64 V HA -0.090 4.013 4.120 -0.028 0.000 0.303 64 V C 0.666 176.734 176.094 -0.042 0.000 1.046 64 V CA 0.747 63.039 62.300 -0.012 0.000 1.126 64 V CB 0.550 32.360 31.823 -0.020 0.000 0.934 64 V HN 0.547 nan 8.190 nan 0.000 0.487 65 D N 2.983 123.364 120.400 -0.031 0.000 2.945 65 D HA -0.183 4.440 4.640 -0.028 0.000 0.225 65 D C 0.995 177.247 176.300 -0.081 0.000 1.158 65 D CA 1.121 55.092 54.000 -0.050 0.000 0.805 65 D CB -0.851 39.911 40.800 -0.063 0.000 1.098 65 D HN 0.887 nan 8.370 nan 0.000 0.426 66 N N 0.045 118.712 118.700 -0.056 0.000 2.449 66 N HA 0.006 4.729 4.740 -0.028 0.000 0.191 66 N C 0.403 175.897 175.510 -0.026 0.000 1.161 66 N CA 0.248 53.263 53.050 -0.058 0.000 0.863 66 N CB -0.061 38.442 38.487 0.026 0.000 0.980 66 N HN 0.402 nan 8.380 nan 0.000 0.458 67 L N -0.135 121.070 121.223 -0.030 0.000 2.334 67 L HA 0.570 4.894 4.340 -0.028 0.000 0.273 67 L C 0.145 176.948 176.870 -0.112 0.000 1.013 67 L CA -0.944 53.872 54.840 -0.040 0.000 0.816 67 L CB 1.922 44.011 42.059 0.049 0.000 1.278 67 L HN 0.060 nan 8.230 nan 0.000 0.431 68 R N 0.710 120.987 120.500 -0.371 0.000 2.799 68 R HA 0.864 5.187 4.340 -0.028 0.000 0.270 68 R C -1.130 174.649 176.300 -0.868 0.000 1.010 68 R CA -0.326 55.459 56.100 -0.524 0.000 0.916 68 R CB 2.605 32.600 30.300 -0.508 0.000 1.228 68 R HN 0.795 nan 8.270 nan 0.000 0.469 69 G N 1.403 109.873 108.800 -0.549 0.000 2.349 69 G HA2 0.265 4.209 3.960 -0.028 0.000 0.294 69 G HA3 0.265 4.209 3.960 -0.028 0.000 0.294 69 G C -1.940 172.856 174.900 -0.172 0.000 1.380 69 G CA -0.772 44.116 45.100 -0.354 0.000 0.811 69 G HN 0.314 nan 8.290 nan 0.000 0.519 70 K N 0.549 120.905 120.400 -0.072 0.000 2.221 70 K HA 0.584 4.888 4.320 -0.028 0.000 0.258 70 K C 0.089 176.632 176.600 -0.096 0.000 0.944 70 K CA -0.658 55.594 56.287 -0.058 0.000 0.823 70 K CB 1.959 34.458 32.500 -0.001 0.000 1.113 70 K HN 0.531 nan 8.250 nan 0.000 0.431 71 S N 0.607 116.258 115.700 -0.081 0.000 2.626 71 S HA 0.129 4.582 4.470 -0.028 0.000 0.303 71 S C 1.251 175.839 174.600 -0.020 0.000 1.256 71 S CA 1.701 59.869 58.200 -0.054 0.000 1.069 71 S CB -0.474 62.718 63.200 -0.012 0.000 0.807 71 S HN 0.853 nan 8.310 nan 0.000 0.500 72 G N 4.081 112.877 108.800 -0.006 0.000 2.205 72 G HA2 -0.248 3.696 3.960 -0.028 0.000 0.261 72 G HA3 -0.248 3.696 3.960 -0.028 0.000 0.261 72 G C 0.308 175.230 174.900 0.036 0.000 0.980 72 G CA 0.602 45.716 45.100 0.022 0.000 0.632 72 G HN 0.734 nan 8.290 nan 0.000 0.533 73 Q N -0.018 119.804 119.800 0.036 0.000 2.141 73 Q HA 0.487 4.810 4.340 -0.028 0.000 0.248 73 Q C 1.041 177.143 176.000 0.170 0.000 0.834 73 Q CA 0.164 56.046 55.803 0.132 0.000 1.096 73 Q CB 1.194 30.019 28.738 0.145 0.000 1.189 73 Q HN 1.648 nan 8.270 nan 0.000 0.471 74 G N 0.732 109.549 108.800 0.028 0.000 2.828 74 G HA2 -0.283 3.660 3.960 -0.028 0.000 0.463 74 G HA3 -0.283 3.660 3.960 -0.028 0.000 0.463 74 G C -1.215 173.622 174.900 -0.106 0.000 1.394 74 G CA -0.847 44.252 45.100 -0.002 0.000 0.862 74 G HN 0.207 nan 8.290 nan 0.000 0.540 75 Y N 0.019 120.275 120.300 -0.073 0.000 2.393 75 Y HA 0.672 5.200 4.550 -0.038 0.000 0.341 75 Y C 0.540 176.381 175.900 -0.098 0.000 0.988 75 Y CA -0.355 57.674 58.100 -0.118 0.000 1.078 75 Y CB 1.959 40.354 38.460 -0.108 0.000 1.203 75 Y HN 0.817 nan 8.280 nan 0.000 0.453 76 Y N 0.220 120.564 120.300 0.073 0.000 2.536 76 Y HA 0.827 5.374 4.550 -0.006 0.000 0.347 76 Y C -1.628 174.306 175.900 0.057 0.000 1.000 76 Y CA -1.806 56.309 58.100 0.025 0.000 1.051 76 Y CB 0.955 39.453 38.460 0.063 0.000 1.259 76 Y HN 0.423 nan 8.280 nan 0.000 0.468 77 V N 2.177 122.237 119.914 0.244 0.000 2.628 77 V HA 0.386 4.489 4.120 -0.028 0.000 0.306 77 V C -0.623 175.601 176.094 0.217 0.000 1.045 77 V CA -0.845 61.557 62.300 0.170 0.000 0.905 77 V CB 1.701 33.565 31.823 0.069 0.000 0.997 77 V HN 0.986 nan 8.190 nan 0.000 0.436 78 E N 5.732 126.059 120.200 0.211 0.000 2.316 78 E HA 0.426 4.760 4.350 -0.028 0.000 0.275 78 E C -0.751 175.917 176.600 0.113 0.000 1.029 78 E CA -0.138 56.370 56.400 0.181 0.000 0.871 78 E CB 0.758 30.585 29.700 0.212 0.000 1.022 78 E HN 0.682 nan 8.360 nan 0.000 0.418 79 M N 2.142 121.792 119.600 0.084 0.000 2.691 79 M HA 0.351 4.814 4.480 -0.028 0.000 0.293 79 M C -0.538 175.793 176.300 0.051 0.000 1.259 79 M CA -0.990 54.337 55.300 0.046 0.000 0.827 79 M CB 2.434 35.048 32.600 0.024 0.000 1.753 79 M HN 0.551 nan 8.290 nan 0.000 0.465 80 T N -0.841 113.738 114.554 0.040 0.000 2.887 80 T HA 0.836 5.169 4.350 -0.028 0.000 0.288 80 T C -0.954 173.774 174.700 0.047 0.000 1.021 80 T CA -0.732 61.393 62.100 0.042 0.000 1.000 80 T CB 1.621 70.510 68.868 0.034 0.000 1.034 80 T HN 0.433 nan 8.240 nan 0.000 0.467 81 V N 1.704 121.636 119.914 0.030 0.000 2.789 81 V HA 0.872 4.975 4.120 -0.028 0.000 0.311 81 V C 0.861 177.003 176.094 0.081 0.000 1.073 81 V CA 0.331 62.626 62.300 -0.008 0.000 0.921 81 V CB 0.999 32.660 31.823 -0.271 0.000 1.009 81 V HN 1.681 nan 8.190 nan 0.000 0.426 82 G N 3.917 112.798 108.800 0.135 0.000 2.796 82 G HA2 -0.026 3.918 3.960 -0.028 0.000 0.571 82 G HA3 -0.026 3.918 3.960 -0.028 0.000 0.571 82 G C -0.415 174.564 174.900 0.132 0.000 1.370 82 G CA -0.224 44.998 45.100 0.203 0.000 0.856 82 G HN 1.093 nan 8.290 nan 0.000 0.538 83 S N 2.295 118.069 115.700 0.124 0.000 2.733 83 S HA 0.689 5.142 4.470 -0.028 0.000 0.294 83 S C -2.232 172.410 174.600 0.070 0.000 1.149 83 S CA -0.539 57.711 58.200 0.083 0.000 1.034 83 S CB 2.732 65.977 63.200 0.075 0.000 1.015 83 S HN 0.803 nan 8.310 nan 0.000 0.486 84 P HA 0.271 nan 4.420 nan 0.000 0.272 84 P C -2.839 174.494 177.300 0.056 0.000 1.240 84 P CA -1.590 61.537 63.100 0.045 0.000 0.791 84 P CB -0.726 30.991 31.700 0.029 0.000 0.978 85 P HA 0.069 nan 4.420 nan 0.000 0.267 85 P C -0.576 176.753 177.300 0.049 0.000 1.209 85 P CA 0.526 63.657 63.100 0.050 0.000 0.763 85 P CB 0.375 32.096 31.700 0.034 0.000 0.816 86 Q N 1.625 121.463 119.800 0.065 0.000 2.340 86 Q HA 0.266 4.589 4.340 -0.028 0.000 0.259 86 Q C -0.115 175.912 176.000 0.045 0.000 0.964 86 Q CA -0.414 55.424 55.803 0.059 0.000 0.900 86 Q CB 1.051 29.855 28.738 0.110 0.000 1.228 86 Q HN 0.368 nan 8.270 nan 0.000 0.449 87 T N 4.031 118.604 114.554 0.031 0.000 2.814 87 T HA 0.403 4.737 4.350 -0.028 0.000 0.297 87 T C -0.169 174.549 174.700 0.030 0.000 0.956 87 T CA 0.011 62.131 62.100 0.033 0.000 1.123 87 T CB 0.180 69.067 68.868 0.031 0.000 0.902 87 T HN 0.333 nan 8.240 nan 0.000 0.528 88 L N 3.404 124.652 121.223 0.041 0.000 2.434 88 L HA 0.492 4.816 4.340 -0.028 0.000 0.260 88 L C -0.363 176.540 176.870 0.055 0.000 0.983 88 L CA -1.259 53.603 54.840 0.037 0.000 0.820 88 L CB 2.128 44.212 42.059 0.041 0.000 1.361 88 L HN 0.422 nan 8.230 nan 0.000 0.410 89 N N 2.714 121.427 118.700 0.021 0.000 2.434 89 N HA 0.504 5.227 4.740 -0.028 0.000 0.272 89 N C -1.020 174.552 175.510 0.103 0.000 1.040 89 N CA -0.315 52.748 53.050 0.022 0.000 0.956 89 N CB 1.739 40.044 38.487 -0.304 0.000 1.108 89 N HN 0.302 nan 8.380 nan 0.000 0.481 90 I N 2.651 123.322 120.570 0.168 0.000 2.418 90 I HA 0.265 4.418 4.170 -0.028 0.000 0.287 90 I C 0.298 176.453 176.117 0.063 0.000 1.008 90 I CA -0.798 60.583 61.300 0.135 0.000 1.104 90 I CB 1.461 39.551 38.000 0.150 0.000 1.264 90 I HN 0.319 nan 8.210 nan 0.000 0.438 91 L N 6.988 128.113 121.223 -0.163 0.000 2.499 91 L HA 0.124 4.447 4.340 -0.028 0.000 0.273 91 L C -0.247 176.515 176.870 -0.181 0.000 1.195 91 L CA 0.131 54.756 54.840 -0.358 0.000 0.882 91 L CB 0.697 42.160 42.059 -0.994 0.000 1.133 91 L HN 0.328 nan 8.230 nan 0.000 0.483 92 V N 4.929 124.774 119.914 -0.116 0.000 2.353 92 V HA 0.184 4.288 4.120 -0.028 0.000 0.264 92 V C -0.354 175.674 176.094 -0.111 0.000 1.049 92 V CA -0.233 62.000 62.300 -0.111 0.000 0.896 92 V CB 1.004 32.772 31.823 -0.093 0.000 1.025 92 V HN 0.682 nan 8.190 nan 0.000 0.475 93 D N 3.272 123.612 120.400 -0.100 0.000 2.454 93 D HA 0.246 4.869 4.640 -0.028 0.000 0.247 93 D C 1.146 177.439 176.300 -0.012 0.000 1.129 93 D CA -0.217 53.754 54.000 -0.047 0.000 0.877 93 D CB 1.813 42.604 40.800 -0.014 0.000 1.082 93 D HN 0.573 nan 8.370 nan 0.000 0.537 94 T N -0.156 114.394 114.554 -0.007 0.000 3.148 94 T HA 0.132 4.465 4.350 -0.028 0.000 0.253 94 T C 1.510 176.355 174.700 0.242 0.000 1.134 94 T CA 0.266 62.421 62.100 0.092 0.000 1.051 94 T CB 0.175 68.998 68.868 -0.076 0.000 0.959 94 T HN 0.290 nan 8.240 nan 0.000 0.525 95 G N 0.885 109.787 108.800 0.171 0.000 3.284 95 G HA2 0.441 4.384 3.960 -0.028 0.000 0.236 95 G HA3 0.441 4.384 3.960 -0.028 0.000 0.236 95 G C 0.263 175.299 174.900 0.227 0.000 1.158 95 G CA 0.115 45.336 45.100 0.203 0.000 0.774 95 G HN 0.810 nan 8.290 nan 0.000 0.545 96 S N -2.161 113.646 115.700 0.178 0.000 2.643 96 S HA 0.610 5.064 4.470 -0.028 0.000 0.270 96 S C -0.101 174.561 174.600 0.105 0.000 1.166 96 S CA -0.185 58.107 58.200 0.154 0.000 0.815 96 S CB 1.624 64.989 63.200 0.274 0.000 1.139 96 S HN -0.057 nan 8.310 nan 0.000 0.472 97 S N 0.239 115.993 115.700 0.089 0.000 2.847 97 S HA 0.383 4.837 4.470 -0.028 0.000 0.254 97 S C -0.490 174.202 174.600 0.153 0.000 1.039 97 S CA -0.427 57.827 58.200 0.090 0.000 1.113 97 S CB -0.327 62.898 63.200 0.040 0.000 1.092 97 S HN 0.684 nan 8.310 nan 0.000 0.620 98 N N 1.249 120.073 118.700 0.206 0.000 2.430 98 N HA 0.471 5.194 4.740 -0.028 0.000 0.292 98 N C -1.261 174.456 175.510 0.344 0.000 1.051 98 N CA -0.419 52.801 53.050 0.282 0.000 0.917 98 N CB 0.988 39.684 38.487 0.348 0.000 1.164 98 N HN 0.265 nan 8.380 nan 0.000 0.484 99 F N 2.185 122.227 119.950 0.153 0.000 2.391 99 F HA 0.672 5.180 4.527 -0.031 0.000 0.359 99 F C -0.402 175.420 175.800 0.037 0.000 1.122 99 F CA -0.581 57.465 58.000 0.076 0.000 1.120 99 F CB 0.383 39.428 39.000 0.075 0.000 1.142 99 F HN 0.457 nan 8.300 nan 0.000 0.483 100 A N 5.743 128.297 122.820 -0.443 0.000 2.486 100 A HA 0.742 5.046 4.320 -0.028 0.000 0.300 100 A C -1.527 175.706 177.584 -0.584 0.000 1.048 100 A CA -0.512 51.156 52.037 -0.615 0.000 0.696 100 A CB 1.657 20.173 19.000 -0.807 0.000 1.278 100 A HN 1.083 nan 8.150 nan 0.000 0.405 101 V N -0.332 119.283 119.914 -0.498 0.000 2.760 101 V HA 0.893 4.996 4.120 -0.028 0.000 0.309 101 V C 0.384 176.466 176.094 -0.021 0.000 1.077 101 V CA -0.216 61.961 62.300 -0.206 0.000 0.910 101 V CB 1.159 32.827 31.823 -0.259 0.000 1.008 101 V HN 1.808 nan 8.190 nan 0.000 0.424 102 G N 2.311 111.236 108.800 0.209 0.000 2.265 102 G HA2 0.487 4.430 3.960 -0.028 0.000 0.240 102 G HA3 0.487 4.430 3.960 -0.028 0.000 0.240 102 G C 0.562 175.542 174.900 0.132 0.000 1.270 102 G CA 0.249 45.472 45.100 0.205 0.000 0.901 102 G HN 2.070 nan 8.290 nan 0.000 0.507 103 A N 1.389 124.232 122.820 0.039 0.000 2.605 103 A HA 0.787 5.090 4.320 -0.028 0.000 0.292 103 A C 0.578 178.040 177.584 -0.202 0.000 1.055 103 A CA 0.759 52.832 52.037 0.061 0.000 0.969 103 A CB 0.120 19.148 19.000 0.047 0.000 1.236 103 A HN 2.059 nan 8.150 nan 0.000 0.534 104 A N 0.361 122.834 122.820 -0.579 0.000 2.605 104 A HA 0.732 5.035 4.320 -0.028 0.000 0.294 104 A C -3.298 173.732 177.584 -0.923 0.000 1.062 104 A CA -1.252 50.301 52.037 -0.806 0.000 0.682 104 A CB 0.705 19.520 19.000 -0.309 0.000 1.278 104 A HN 0.027 nan 8.150 nan 0.000 0.410 105 P HA 0.150 nan 4.420 nan 0.000 0.264 105 P C -0.854 176.363 177.300 -0.138 0.000 1.183 105 P CA 0.758 63.639 63.100 -0.365 0.000 0.763 105 P CB 0.225 31.838 31.700 -0.145 0.000 0.807 106 H N 3.028 121.991 119.070 -0.179 0.000 2.974 106 H HA 0.226 4.765 4.556 -0.028 0.000 0.366 106 H C -2.123 173.132 175.328 -0.121 0.000 1.155 106 H CA -1.713 54.243 56.048 -0.154 0.000 1.186 106 H CB 2.213 31.873 29.762 -0.170 0.000 1.799 106 H HN 0.059 nan 8.280 nan 0.000 0.541 107 P HA -0.054 nan 4.420 nan 0.000 0.218 107 P C 0.907 178.347 177.300 0.234 0.000 1.148 107 P CA 1.319 64.335 63.100 -0.141 0.000 0.822 107 P CB -0.001 31.492 31.700 -0.344 0.000 0.784 108 F N -1.960 118.119 119.950 0.215 0.000 2.765 108 F HA 0.179 4.691 4.527 -0.025 0.000 0.302 108 F C 0.884 176.557 175.800 -0.212 0.000 1.111 108 F CA -0.596 57.423 58.000 0.033 0.000 1.359 108 F CB 0.196 39.224 39.000 0.046 0.000 1.097 108 F HN -0.201 nan 8.300 nan 0.000 0.577 109 L N 0.081 121.314 121.223 0.018 0.000 2.296 109 L HA 0.280 4.603 4.340 -0.028 0.000 0.286 109 L C 0.653 177.588 176.870 0.108 0.000 1.023 109 L CA -0.378 54.364 54.840 -0.164 0.000 0.812 109 L CB 1.422 43.316 42.059 -0.275 0.000 1.223 109 L HN 0.174 nan 8.230 nan 0.000 0.421 110 H N 2.757 121.794 119.070 -0.055 0.000 2.592 110 H HA 0.165 4.704 4.556 -0.029 0.000 0.265 110 H C 0.086 175.395 175.328 -0.031 0.000 0.955 110 H CA -0.259 55.771 56.048 -0.030 0.000 1.175 110 H CB 0.664 30.396 29.762 -0.050 0.000 1.433 110 H HN 0.503 nan 8.280 nan 0.000 0.537 111 R N -0.063 120.486 120.500 0.081 0.000 2.716 111 R HA 0.337 4.660 4.340 -0.028 0.000 0.271 111 R C -2.067 174.262 176.300 0.049 0.000 1.028 111 R CA -0.990 55.094 56.100 -0.026 0.000 0.883 111 R CB 1.580 31.845 30.300 -0.059 0.000 1.250 111 R HN 0.065 nan 8.270 nan 0.000 0.465 112 Y N -2.227 118.057 120.300 -0.026 0.000 2.677 112 Y HA 0.422 4.955 4.550 -0.029 0.000 0.334 112 Y C -1.758 174.176 175.900 0.057 0.000 1.196 112 Y CA -1.673 56.420 58.100 -0.012 0.000 1.059 112 Y CB 0.473 38.905 38.460 -0.048 0.000 1.315 112 Y HN 0.593 nan 8.280 nan 0.000 0.455 113 Y N 3.193 123.578 120.300 0.142 0.000 2.605 113 Y HA 0.259 4.793 4.550 -0.027 0.000 0.336 113 Y C -0.363 175.592 175.900 0.092 0.000 1.111 113 Y CA -0.275 57.857 58.100 0.053 0.000 1.422 113 Y CB 0.596 39.066 38.460 0.016 0.000 1.193 113 Y HN 0.668 nan 8.280 nan 0.000 0.526 114 Q N 7.387 127.077 119.800 -0.183 0.000 2.466 114 Q HA 0.243 4.566 4.340 -0.028 0.000 0.242 114 Q C 0.922 176.595 176.000 -0.546 0.000 1.046 114 Q CA -0.465 55.166 55.803 -0.286 0.000 0.841 114 Q CB 1.013 29.647 28.738 -0.173 0.000 1.193 114 Q HN 0.814 nan 8.270 nan 0.000 0.508 115 R N 1.086 121.062 120.500 -0.873 0.000 2.127 115 R HA -0.207 4.116 4.340 -0.028 0.000 0.238 115 R C 2.225 178.195 176.300 -0.550 0.000 1.134 115 R CA 1.502 56.984 56.100 -1.029 0.000 0.975 115 R CB 0.085 29.508 30.300 -1.462 0.000 0.865 115 R HN 0.607 nan 8.270 nan 0.000 0.447 116 Q N 1.095 120.685 119.800 -0.350 0.000 2.226 116 Q HA -0.156 4.168 4.340 -0.028 0.000 0.204 116 Q C 1.667 177.611 176.000 -0.093 0.000 0.975 116 Q CA 1.494 57.199 55.803 -0.163 0.000 0.866 116 Q CB -0.222 28.448 28.738 -0.113 0.000 0.915 116 Q HN 0.437 nan 8.270 nan 0.000 0.440 117 L N 1.256 122.415 121.223 -0.108 0.000 2.599 117 L HA 0.146 4.469 4.340 -0.028 0.000 0.230 117 L C 1.042 177.911 176.870 -0.002 0.000 1.141 117 L CA 0.007 54.818 54.840 -0.049 0.000 0.877 117 L CB 0.168 42.194 42.059 -0.054 0.000 1.009 117 L HN 0.047 nan 8.230 nan 0.000 0.447 118 S N -0.750 114.956 115.700 0.010 0.000 2.433 118 S HA 0.174 4.627 4.470 -0.028 0.000 0.310 118 S C 1.179 175.855 174.600 0.127 0.000 1.097 118 S CA -0.425 57.835 58.200 0.100 0.000 1.103 118 S CB 1.404 64.720 63.200 0.193 0.000 0.992 118 S HN 0.293 nan 8.310 nan 0.000 0.469 119 S N 2.990 118.753 115.700 0.106 0.000 2.461 119 S HA -0.074 4.379 4.470 -0.028 0.000 0.228 119 S C 1.384 176.051 174.600 0.111 0.000 1.005 119 S CA 1.050 59.307 58.200 0.095 0.000 0.942 119 S CB -0.691 62.548 63.200 0.064 0.000 0.776 119 S HN 0.844 nan 8.310 nan 0.000 0.514 120 T N -2.023 112.613 114.554 0.137 0.000 3.086 120 T HA 0.237 4.571 4.350 -0.028 0.000 0.250 120 T C 0.236 175.038 174.700 0.169 0.000 1.074 120 T CA -0.589 61.587 62.100 0.126 0.000 0.988 120 T CB -0.675 68.258 68.868 0.108 0.000 0.988 120 T HN 0.452 nan 8.240 nan 0.000 0.530 121 Y N 2.937 123.296 120.300 0.097 0.000 2.480 121 Y HA 0.456 4.989 4.550 -0.028 0.000 0.338 121 Y C 0.098 176.046 175.900 0.080 0.000 1.220 121 Y CA -1.013 57.156 58.100 0.116 0.000 1.430 121 Y CB 0.518 39.040 38.460 0.104 0.000 1.311 121 Y HN 0.031 nan 8.280 nan 0.000 0.575 122 R N 4.340 124.331 120.500 -0.849 0.000 2.515 122 R HA 0.146 4.470 4.340 -0.028 0.000 0.291 122 R C -1.760 174.028 176.300 -0.855 0.000 1.046 122 R CA -1.005 54.689 56.100 -0.677 0.000 0.914 122 R CB 1.245 31.390 30.300 -0.260 0.000 1.191 122 R HN 0.651 nan 8.270 nan 0.000 0.435 123 D N 2.867 122.876 120.400 -0.652 0.000 2.390 123 D HA 0.067 4.691 4.640 -0.028 0.000 0.249 123 D C 0.637 176.871 176.300 -0.109 0.000 1.144 123 D CA 0.037 53.881 54.000 -0.261 0.000 0.880 123 D CB 1.222 42.007 40.800 -0.026 0.000 1.182 123 D HN 0.485 nan 8.370 nan 0.000 0.451 124 L N 3.496 124.703 121.223 -0.026 0.000 2.592 124 L HA 0.192 4.515 4.340 -0.028 0.000 0.227 124 L C 0.816 177.702 176.870 0.028 0.000 1.127 124 L CA -0.107 54.736 54.840 0.005 0.000 0.884 124 L CB -0.045 42.035 42.059 0.034 0.000 1.065 124 L HN 0.425 nan 8.230 nan 0.000 0.457 125 R N 1.141 121.665 120.500 0.040 0.000 3.188 125 R HA -0.200 4.123 4.340 -0.028 0.000 0.247 125 R C -0.200 176.129 176.300 0.049 0.000 0.918 125 R CA 0.673 56.800 56.100 0.046 0.000 0.629 125 R CB -1.540 28.778 30.300 0.031 0.000 1.087 125 R HN 0.254 nan 8.270 nan 0.000 0.462 126 K N -0.309 120.130 120.400 0.065 0.000 2.543 126 K HA 0.391 4.694 4.320 -0.028 0.000 0.255 126 K C -0.105 176.547 176.600 0.086 0.000 0.934 126 K CA -0.151 56.176 56.287 0.067 0.000 0.810 126 K CB 1.910 34.449 32.500 0.066 0.000 1.315 126 K HN 0.211 nan 8.250 nan 0.000 0.433 127 G N 1.099 109.948 108.800 0.082 0.000 2.507 127 G HA2 0.555 4.498 3.960 -0.028 0.000 0.271 127 G HA3 0.555 4.498 3.960 -0.028 0.000 0.271 127 G C -1.213 173.764 174.900 0.129 0.000 1.189 127 G CA -0.399 44.763 45.100 0.102 0.000 0.859 127 G HN 0.368 nan 8.290 nan 0.000 0.542 128 V N 1.015 121.039 119.914 0.184 0.000 3.000 128 V HA 0.705 4.808 4.120 -0.028 0.000 0.300 128 V C -2.144 174.124 176.094 0.291 0.000 1.251 128 V CA -0.877 61.555 62.300 0.220 0.000 0.972 128 V CB 1.920 33.902 31.823 0.265 0.000 1.065 128 V HN 0.959 nan 8.190 nan 0.000 0.431 129 Y N 5.126 125.391 120.300 -0.059 0.000 2.433 129 Y HA 0.801 5.335 4.550 -0.027 0.000 0.337 129 Y C -1.651 173.903 175.900 -0.577 0.000 1.026 129 Y CA -0.707 57.230 58.100 -0.272 0.000 1.037 129 Y CB 2.265 40.633 38.460 -0.154 0.000 1.245 129 Y HN 0.495 nan 8.280 nan 0.000 0.443 130 V N 8.121 127.017 119.914 -1.697 0.000 2.525 130 V HA 0.534 4.637 4.120 -0.028 0.000 0.299 130 V C -2.634 172.442 176.094 -1.698 0.000 1.034 130 V CA -1.655 59.637 62.300 -1.679 0.000 0.863 130 V CB 1.995 32.770 31.823 -1.746 0.000 0.999 130 V HN 0.672 nan 8.190 nan 0.000 0.423 131 P HA 0.520 nan 4.420 nan 0.000 0.304 131 P C -1.319 175.609 177.300 -0.620 0.000 1.360 131 P CA -0.396 62.243 63.100 -0.769 0.000 0.869 131 P CB 1.123 32.547 31.700 -0.461 0.000 0.988 132 Y N 0.334 120.502 120.300 -0.221 0.000 2.684 132 Y HA 0.239 4.774 4.550 -0.024 0.000 0.373 132 Y C 2.539 178.406 175.900 -0.055 0.000 1.291 132 Y CA -0.209 57.832 58.100 -0.099 0.000 1.472 132 Y CB -0.690 37.764 38.460 -0.009 0.000 1.618 132 Y HN 0.182 nan 8.280 nan 0.000 0.674 133 T N 0.001 114.655 114.554 0.167 0.000 2.635 133 T HA -0.244 4.089 4.350 -0.028 0.000 0.267 133 T C 1.221 175.964 174.700 0.071 0.000 1.040 133 T CA 2.391 64.536 62.100 0.074 0.000 1.156 133 T CB -0.276 68.624 68.868 0.054 0.000 0.863 133 T HN 0.738 nan 8.240 nan 0.000 0.430 134 Q N -0.816 119.049 119.800 0.107 0.000 2.123 134 Q HA 0.337 4.660 4.340 -0.028 0.000 0.244 134 Q C 0.994 177.077 176.000 0.140 0.000 0.769 134 Q CA -0.086 55.777 55.803 0.099 0.000 0.938 134 Q CB 0.229 29.014 28.738 0.078 0.000 1.170 134 Q HN 0.330 nan 8.270 nan 0.000 0.469 135 G N 1.559 110.481 108.800 0.202 0.000 2.504 135 G HA2 0.537 4.480 3.960 -0.028 0.000 0.288 135 G HA3 0.537 4.480 3.960 -0.028 0.000 0.288 135 G C -1.048 174.026 174.900 0.291 0.000 1.182 135 G CA -0.361 44.906 45.100 0.278 0.000 0.894 135 G HN 0.277 nan 8.290 nan 0.000 0.521 136 K N -0.781 119.757 120.400 0.230 0.000 2.597 136 K HA 0.526 4.829 4.320 -0.028 0.000 0.282 136 K C -1.421 175.178 176.600 -0.001 0.000 0.975 136 K CA -1.147 55.135 56.287 -0.008 0.000 0.867 136 K CB 1.801 34.293 32.500 -0.013 0.000 1.465 136 K HN 0.827 nan 8.250 nan 0.000 0.417 137 W N 0.522 121.723 121.300 -0.164 0.000 3.118 137 W HA 0.538 5.181 4.660 -0.029 0.000 0.328 137 W C -1.535 175.004 176.519 0.034 0.000 1.239 137 W CA -0.699 56.560 57.345 -0.143 0.000 1.176 137 W CB 1.152 30.351 29.460 -0.434 0.000 1.433 137 W HN 0.611 nan 8.180 nan 0.000 0.562 138 E N 0.898 121.438 120.200 0.566 0.000 2.238 138 E HA 0.683 5.016 4.350 -0.028 0.000 0.267 138 E C -0.239 176.623 176.600 0.436 0.000 0.887 138 E CA -0.732 55.968 56.400 0.499 0.000 0.769 138 E CB 2.779 32.641 29.700 0.270 0.000 1.187 138 E HN 0.686 nan 8.360 nan 0.000 0.416 139 G N 1.352 110.388 108.800 0.393 0.000 2.749 139 G HA2 0.468 4.411 3.960 -0.028 0.000 0.300 139 G HA3 0.468 4.411 3.960 -0.028 0.000 0.300 139 G C -1.367 173.632 174.900 0.165 0.000 1.352 139 G CA -0.632 44.588 45.100 0.199 0.000 0.789 139 G HN 0.392 nan 8.290 nan 0.000 0.509 140 E N -0.065 120.203 120.200 0.113 0.000 2.218 140 E HA 0.423 4.756 4.350 -0.028 0.000 0.263 140 E C -0.527 176.158 176.600 0.142 0.000 0.879 140 E CA -0.500 55.973 56.400 0.123 0.000 0.762 140 E CB 2.596 32.359 29.700 0.106 0.000 1.166 140 E HN 0.284 nan 8.360 nan 0.000 0.415 141 L N 2.033 123.343 121.223 0.145 0.000 2.452 141 L HA 0.624 4.947 4.340 -0.028 0.000 0.267 141 L C 0.748 177.718 176.870 0.167 0.000 1.188 141 L CA 0.148 55.078 54.840 0.150 0.000 0.821 141 L CB 0.701 42.836 42.059 0.127 0.000 1.102 141 L HN 0.712 nan 8.230 nan 0.000 0.470 142 G N 0.001 108.908 108.800 0.178 0.000 2.506 142 G HA2 0.527 4.470 3.960 -0.028 0.000 0.292 142 G HA3 0.527 4.470 3.960 -0.028 0.000 0.292 142 G C -1.285 173.704 174.900 0.147 0.000 1.425 142 G CA -0.209 44.979 45.100 0.147 0.000 0.788 142 G HN 0.588 nan 8.290 nan 0.000 0.490 143 T N -1.683 112.915 114.554 0.073 0.000 2.908 143 T HA 0.796 5.129 4.350 -0.028 0.000 0.290 143 T C -1.353 173.443 174.700 0.159 0.000 1.034 143 T CA -0.668 61.499 62.100 0.111 0.000 1.010 143 T CB 2.872 71.771 68.868 0.051 0.000 1.068 143 T HN 0.625 nan 8.240 nan 0.000 0.481 144 D N 0.111 120.621 120.400 0.183 0.000 2.671 144 D HA 0.321 4.944 4.640 -0.028 0.000 0.273 144 D C -0.947 175.438 176.300 0.143 0.000 1.264 144 D CA -0.674 53.447 54.000 0.200 0.000 0.788 144 D CB 1.836 42.823 40.800 0.312 0.000 1.324 144 D HN 0.668 nan 8.370 nan 0.000 0.424 145 L N 1.062 122.359 121.223 0.124 0.000 2.367 145 L HA 0.482 4.805 4.340 -0.028 0.000 0.275 145 L C -0.160 176.767 176.870 0.096 0.000 1.129 145 L CA -0.490 54.403 54.840 0.089 0.000 0.839 145 L CB 0.983 43.085 42.059 0.072 0.000 1.133 145 L HN 0.064 nan 8.230 nan 0.000 0.453 146 V N 2.229 122.200 119.914 0.094 0.000 2.789 146 V HA 0.570 4.673 4.120 -0.028 0.000 0.311 146 V C -0.293 175.860 176.094 0.097 0.000 1.073 146 V CA -0.427 61.940 62.300 0.112 0.000 0.921 146 V CB 2.188 34.118 31.823 0.178 0.000 1.009 146 V HN 0.868 nan 8.190 nan 0.000 0.426 147 S N 3.725 119.466 115.700 0.069 0.000 2.627 147 S HA 0.747 5.200 4.470 -0.028 0.000 0.283 147 S C -0.835 173.785 174.600 0.033 0.000 1.127 147 S CA -0.621 57.612 58.200 0.055 0.000 0.863 147 S CB 2.103 65.321 63.200 0.030 0.000 1.121 147 S HN 0.551 nan 8.310 nan 0.000 0.479 148 I N 2.332 122.923 120.570 0.036 0.000 2.464 148 I HA 0.282 4.435 4.170 -0.028 0.000 0.277 148 I C -2.124 173.994 176.117 0.003 0.000 1.040 148 I CA -2.176 59.139 61.300 0.025 0.000 1.153 148 I CB 1.808 39.834 38.000 0.044 0.000 1.274 148 I HN 0.379 nan 8.210 nan 0.000 0.469 149 P HA -0.184 nan 4.420 nan 0.000 0.217 149 P C 0.710 177.817 177.300 -0.320 0.000 1.151 149 P CA 1.565 64.545 63.100 -0.201 0.000 0.849 149 P CB 0.045 31.579 31.700 -0.275 0.000 0.787 150 H N -1.656 117.428 119.070 0.022 0.000 2.524 150 H HA 0.449 5.002 4.556 -0.006 0.000 0.297 150 H C 1.094 176.439 175.328 0.028 0.000 1.115 150 H CA 0.114 56.165 56.048 0.004 0.000 1.027 150 H CB 0.033 29.793 29.762 -0.004 0.000 1.591 150 H HN 0.119 nan 8.280 nan 0.000 0.543 151 G N 1.128 109.997 108.800 0.115 0.000 3.252 151 G HA2 0.306 4.249 3.960 -0.028 0.000 0.181 151 G HA3 0.306 4.249 3.960 -0.028 0.000 0.181 151 G C -2.428 172.567 174.900 0.159 0.000 1.187 151 G CA -1.080 44.102 45.100 0.137 0.000 0.886 151 G HN -0.043 nan 8.290 nan 0.000 0.615 152 P HA 0.139 nan 4.420 nan 0.000 0.272 152 P C -0.758 176.604 177.300 0.104 0.000 1.223 152 P CA -0.322 62.862 63.100 0.141 0.000 0.784 152 P CB 0.833 32.586 31.700 0.087 0.000 0.923 153 N N 1.544 120.305 118.700 0.102 0.000 3.303 153 N HA 0.221 4.944 4.740 -0.028 0.000 0.304 153 N C -0.628 174.896 175.510 0.024 0.000 1.302 153 N CA -0.239 52.851 53.050 0.067 0.000 1.213 153 N CB -1.003 37.535 38.487 0.085 0.000 1.481 153 N HN 0.233 nan 8.380 nan 0.000 0.546 154 V N -2.120 117.803 119.914 0.016 0.000 3.188 154 V HA 0.727 4.830 4.120 -0.028 0.000 0.305 154 V C -0.271 175.820 176.094 -0.005 0.000 1.232 154 V CA -0.790 61.504 62.300 -0.009 0.000 1.043 154 V CB 1.817 33.621 31.823 -0.031 0.000 1.068 154 V HN 0.071 nan 8.190 nan 0.000 0.439 155 T N 1.819 116.363 114.554 -0.016 0.000 2.893 155 T HA 0.818 5.152 4.350 -0.028 0.000 0.293 155 T C -0.612 174.068 174.700 -0.034 0.000 1.027 155 T CA -0.277 61.818 62.100 -0.007 0.000 0.988 155 T CB 1.574 70.446 68.868 0.006 0.000 1.043 155 T HN 1.721 nan 8.240 nan 0.000 0.461 156 V N 0.823 120.712 119.914 -0.041 0.000 3.007 156 V HA 0.729 4.832 4.120 -0.028 0.000 0.311 156 V C -0.546 175.521 176.094 -0.044 0.000 1.120 156 V CA -1.551 60.696 62.300 -0.088 0.000 0.980 156 V CB 1.996 33.684 31.823 -0.225 0.000 1.033 156 V HN 0.840 nan 8.190 nan 0.000 0.429 157 R N 2.126 122.601 120.500 -0.042 0.000 2.210 157 R HA 0.762 5.085 4.340 -0.028 0.000 0.338 157 R C -0.173 176.120 176.300 -0.011 0.000 1.062 157 R CA 0.428 56.529 56.100 0.001 0.000 0.902 157 R CB 0.571 30.873 30.300 0.003 0.000 1.050 157 R HN 1.248 nan 8.270 nan 0.000 0.461 158 A N 4.155 127.007 122.820 0.053 0.000 2.384 158 A HA 0.384 4.687 4.320 -0.028 0.000 0.312 158 A C -0.847 176.845 177.584 0.180 0.000 1.113 158 A CA -1.027 51.064 52.037 0.089 0.000 0.779 158 A CB 1.124 20.222 19.000 0.163 0.000 1.307 158 A HN 0.905 nan 8.150 nan 0.000 0.436 159 N N -0.157 118.658 118.700 0.191 0.000 2.492 159 N HA 0.449 5.172 4.740 -0.028 0.000 0.260 159 N C -0.964 174.739 175.510 0.320 0.000 1.215 159 N CA 0.500 53.677 53.050 0.211 0.000 0.923 159 N CB 0.522 39.116 38.487 0.179 0.000 1.092 159 N HN 0.503 nan 8.380 nan 0.000 0.448 160 I N 1.072 121.790 120.570 0.246 0.000 2.512 160 I HA 0.346 4.499 4.170 -0.028 0.000 0.287 160 I C -0.665 175.501 176.117 0.083 0.000 1.069 160 I CA -0.956 60.439 61.300 0.158 0.000 1.056 160 I CB 1.942 40.014 38.000 0.121 0.000 1.229 160 I HN 0.467 nan 8.210 nan 0.000 0.429 161 A N 5.073 127.863 122.820 -0.050 0.000 2.279 161 A HA 0.739 5.042 4.320 -0.028 0.000 0.306 161 A C 0.320 177.767 177.584 -0.227 0.000 1.300 161 A CA -0.403 51.577 52.037 -0.095 0.000 0.925 161 A CB 0.435 19.349 19.000 -0.144 0.000 1.152 161 A HN 0.811 nan 8.150 nan 0.000 0.544 162 A N 4.132 126.923 122.820 -0.049 0.000 2.415 162 A HA 0.520 4.823 4.320 -0.028 0.000 0.309 162 A C 0.135 177.660 177.584 -0.099 0.000 1.356 162 A CA -0.319 51.712 52.037 -0.009 0.000 0.998 162 A CB -0.520 18.535 19.000 0.092 0.000 1.145 162 A HN 0.773 nan 8.150 nan 0.000 0.545 163 I N 3.487 123.936 120.570 -0.202 0.000 2.505 163 I HA 0.025 4.179 4.170 -0.028 0.000 0.287 163 I C 1.606 177.713 176.117 -0.017 0.000 1.104 163 I CA 0.423 61.620 61.300 -0.172 0.000 1.387 163 I CB 0.857 38.700 38.000 -0.262 0.000 1.404 163 I HN 0.840 nan 8.210 nan 0.000 0.528 164 T N 1.214 115.787 114.554 0.032 0.000 3.000 164 T HA 0.268 4.601 4.350 -0.028 0.000 0.248 164 T C 0.524 175.266 174.700 0.071 0.000 1.034 164 T CA -0.074 62.042 62.100 0.027 0.000 1.060 164 T CB 0.249 69.131 68.868 0.024 0.000 0.983 164 T HN 0.539 nan 8.240 nan 0.000 0.482 165 E N 0.950 121.227 120.200 0.128 0.000 2.340 165 E HA 0.643 4.976 4.350 -0.028 0.000 0.273 165 E C -1.320 175.410 176.600 0.216 0.000 0.891 165 E CA -0.869 55.624 56.400 0.156 0.000 0.757 165 E CB 2.430 32.204 29.700 0.124 0.000 1.231 165 E HN 0.413 nan 8.360 nan 0.000 0.439 166 S N 0.945 116.784 115.700 0.231 0.000 2.567 166 S HA 0.574 5.027 4.470 -0.028 0.000 0.270 166 S C -1.719 173.019 174.600 0.231 0.000 1.152 166 S CA -1.074 57.266 58.200 0.233 0.000 0.835 166 S CB 1.995 65.307 63.200 0.185 0.000 1.115 166 S HN 0.509 nan 8.310 nan 0.000 0.459 167 D N 0.148 120.678 120.400 0.217 0.000 2.788 167 D HA 0.477 5.100 4.640 -0.028 0.000 0.247 167 D C -0.775 175.653 176.300 0.214 0.000 1.236 167 D CA -0.519 53.599 54.000 0.196 0.000 0.898 167 D CB 0.915 41.806 40.800 0.152 0.000 1.401 167 D HN 0.717 nan 8.370 nan 0.000 0.549 168 K N 2.072 122.602 120.400 0.217 0.000 3.020 168 K HA -0.269 4.034 4.320 -0.028 0.000 0.266 168 K C 0.109 176.844 176.600 0.226 0.000 1.067 168 K CA 0.703 57.117 56.287 0.211 0.000 0.780 168 K CB -1.261 31.340 32.500 0.168 0.000 1.220 168 K HN 0.466 nan 8.250 nan 0.000 0.483 169 F N 0.258 120.235 119.950 0.045 0.000 2.289 169 F HA 0.260 4.773 4.527 -0.024 0.000 0.280 169 F C 0.687 176.453 175.800 -0.056 0.000 1.045 169 F CA 0.039 58.012 58.000 -0.045 0.000 1.236 169 F CB 0.260 39.154 39.000 -0.176 0.000 1.116 169 F HN -0.060 nan 8.300 nan 0.000 0.550 170 F N 1.994 121.871 119.950 -0.121 0.000 2.518 170 F HA 0.263 4.772 4.527 -0.031 0.000 0.359 170 F C 0.019 175.721 175.800 -0.163 0.000 1.118 170 F CA -0.141 57.602 58.000 -0.429 0.000 1.287 170 F CB 0.281 39.031 39.000 -0.417 0.000 1.132 170 F HN -0.234 nan 8.300 nan 0.000 0.587 171 I N 2.554 122.960 120.570 -0.273 0.000 2.441 171 I HA 0.137 4.290 4.170 -0.028 0.000 0.295 171 I C 0.071 175.917 176.117 -0.452 0.000 0.994 171 I CA -0.614 60.544 61.300 -0.237 0.000 1.144 171 I CB 1.451 39.306 38.000 -0.241 0.000 1.314 171 I HN 0.566 nan 8.210 nan 0.000 0.445 172 N N 4.529 122.739 118.700 -0.816 0.000 2.434 172 N HA 0.079 4.802 4.740 -0.028 0.000 0.268 172 N C 0.922 176.120 175.510 -0.520 0.000 1.256 172 N CA 0.850 53.272 53.050 -1.047 0.000 0.914 172 N CB 0.367 38.049 38.487 -1.341 0.000 1.088 172 N HN 1.005 nan 8.380 nan 0.000 0.478 173 G N 1.980 110.524 108.800 -0.427 0.000 2.143 173 G HA2 -0.330 3.614 3.960 -0.028 0.000 0.249 173 G HA3 -0.330 3.614 3.960 -0.028 0.000 0.249 173 G C 0.890 175.630 174.900 -0.267 0.000 0.981 173 G CA 0.560 45.484 45.100 -0.293 0.000 0.665 173 G HN 0.727 nan 8.290 nan 0.000 0.528 174 S N -0.253 115.221 115.700 -0.377 0.000 2.428 174 S HA 0.016 4.469 4.470 -0.028 0.000 0.230 174 S C 1.388 175.839 174.600 -0.249 0.000 1.014 174 S CA 1.350 59.356 58.200 -0.324 0.000 0.957 174 S CB -0.158 62.643 63.200 -0.664 0.000 0.784 174 S HN 1.606 nan 8.310 nan 0.000 0.499 175 N N 0.329 118.787 118.700 -0.405 0.000 2.925 175 N HA -0.112 4.611 4.740 -0.028 0.000 0.244 175 N C -0.487 174.666 175.510 -0.594 0.000 1.000 175 N CA 1.367 54.174 53.050 -0.404 0.000 0.895 175 N CB -1.818 36.544 38.487 -0.208 0.000 1.119 175 N HN 0.882 nan 8.380 nan 0.000 0.569 176 W N -0.631 120.379 121.300 -0.484 0.000 2.689 176 W HA 0.710 5.345 4.660 -0.042 0.000 0.340 176 W C 0.113 176.521 176.519 -0.184 0.000 1.060 176 W CA -0.653 56.446 57.345 -0.411 0.000 1.218 176 W CB 0.654 29.946 29.460 -0.281 0.000 1.410 176 W HN -0.062 nan 8.180 nan 0.000 0.528 177 E N 1.358 121.685 120.200 0.212 0.000 2.562 177 E HA 0.341 4.674 4.350 -0.028 0.000 0.214 177 E C 0.579 177.440 176.600 0.434 0.000 0.979 177 E CA 0.065 56.554 56.400 0.149 0.000 1.002 177 E CB 1.473 31.172 29.700 -0.002 0.000 1.048 177 E HN 0.646 nan 8.360 nan 0.000 0.488 178 G N 0.065 109.175 108.800 0.516 0.000 2.606 178 G HA2 0.614 4.557 3.960 -0.028 0.000 0.300 178 G HA3 0.614 4.557 3.960 -0.028 0.000 0.300 178 G C -1.794 173.232 174.900 0.211 0.000 1.360 178 G CA -0.672 44.631 45.100 0.338 0.000 0.783 178 G HN 0.054 nan 8.290 nan 0.000 0.484 179 I N -0.426 120.209 120.570 0.107 0.000 2.686 179 I HA 0.658 4.811 4.170 -0.028 0.000 0.295 179 I C -1.683 174.528 176.117 0.158 0.000 1.114 179 I CA -1.223 60.110 61.300 0.055 0.000 1.038 179 I CB 2.213 40.303 38.000 0.150 0.000 1.238 179 I HN 0.475 nan 8.210 nan 0.000 0.420 180 L N 7.650 128.942 121.223 0.115 0.000 2.324 180 L HA 0.641 4.964 4.340 -0.028 0.000 0.274 180 L C -0.099 176.809 176.870 0.064 0.000 1.012 180 L CA -0.072 54.851 54.840 0.139 0.000 0.859 180 L CB 1.018 43.031 42.059 -0.077 0.000 1.224 180 L HN 0.617 nan 8.230 nan 0.000 0.429 181 G N 5.146 114.037 108.800 0.153 0.000 2.372 181 G HA2 0.357 4.300 3.960 -0.028 0.000 0.286 181 G HA3 0.357 4.300 3.960 -0.028 0.000 0.286 181 G C 0.468 175.410 174.900 0.069 0.000 1.153 181 G CA -0.353 44.821 45.100 0.125 0.000 0.985 181 G HN 0.745 nan 8.290 nan 0.000 0.429 182 L N 1.969 123.189 121.223 -0.006 0.000 2.607 182 L HA 0.245 4.568 4.340 -0.028 0.000 0.228 182 L C 1.937 178.818 176.870 0.019 0.000 1.123 182 L CA -0.116 54.674 54.840 -0.083 0.000 0.890 182 L CB -0.059 41.772 42.059 -0.381 0.000 1.103 182 L HN 0.578 nan 8.230 nan 0.000 0.468 183 A N -0.825 121.999 122.820 0.007 0.000 2.251 183 A HA 0.373 4.676 4.320 -0.028 0.000 0.278 183 A C -0.623 176.779 177.584 -0.304 0.000 1.206 183 A CA -0.162 51.716 52.037 -0.264 0.000 0.822 183 A CB 0.018 18.934 19.000 -0.139 0.000 1.187 183 A HN 0.094 nan 8.150 nan 0.000 0.504 184 Y N -1.558 118.651 120.300 -0.152 0.000 2.298 184 Y HA 0.405 4.940 4.550 -0.026 0.000 0.329 184 Y C 1.696 177.587 175.900 -0.016 0.000 1.293 184 Y CA 0.249 58.320 58.100 -0.049 0.000 1.388 184 Y CB 0.742 39.170 38.460 -0.052 0.000 1.309 184 Y HN 0.678 nan 8.280 nan 0.000 0.544 185 A N 0.542 123.482 122.820 0.200 0.000 1.986 185 A HA -0.260 4.044 4.320 -0.028 0.000 0.220 185 A C 2.000 179.633 177.584 0.083 0.000 1.171 185 A CA 2.045 54.153 52.037 0.119 0.000 0.640 185 A CB -0.776 18.290 19.000 0.110 0.000 0.811 185 A HN 0.959 nan 8.150 nan 0.000 0.451 186 E N -0.038 120.219 120.200 0.094 0.000 2.171 186 E HA -0.186 4.147 4.350 -0.028 0.000 0.197 186 E C 1.525 178.150 176.600 0.042 0.000 0.997 186 E CA 1.506 57.946 56.400 0.067 0.000 0.810 186 E CB -0.224 29.529 29.700 0.088 0.000 0.738 186 E HN 0.861 nan 8.360 nan 0.000 0.467 187 I N -2.807 117.756 120.570 -0.012 0.000 3.941 187 I HA 0.396 4.549 4.170 -0.028 0.000 0.335 187 I C 0.458 176.531 176.117 -0.074 0.000 1.402 187 I CA -0.588 60.650 61.300 -0.103 0.000 1.112 187 I CB 0.450 38.227 38.000 -0.371 0.000 1.043 187 I HN -0.123 nan 8.210 nan 0.000 0.395 188 A N 1.851 124.661 122.820 -0.016 0.000 2.351 188 A HA 0.652 4.955 4.320 -0.028 0.000 0.257 188 A C 0.007 177.584 177.584 -0.012 0.000 1.087 188 A CA -0.378 51.662 52.037 0.005 0.000 0.798 188 A CB 0.464 19.495 19.000 0.052 0.000 1.033 188 A HN 0.330 nan 8.150 nan 0.000 0.488 189 R N 1.335 121.822 120.500 -0.022 0.000 2.604 189 R HA 0.421 4.745 4.340 -0.028 0.000 0.287 189 R C -2.241 174.081 176.300 0.036 0.000 0.970 189 R CA -2.548 53.533 56.100 -0.032 0.000 0.946 189 R CB 0.473 30.692 30.300 -0.135 0.000 1.127 189 R HN 0.415 nan 8.270 nan 0.000 0.473 190 P HA -0.061 nan 4.420 nan 0.000 0.222 190 P C -0.180 177.130 177.300 0.017 0.000 1.153 190 P CA 1.172 64.288 63.100 0.027 0.000 0.798 190 P CB 0.386 32.114 31.700 0.045 0.000 0.796 191 D N -1.802 118.614 120.400 0.026 0.000 2.825 191 D HA 0.007 4.630 4.640 -0.028 0.000 0.327 191 D C -0.451 175.868 176.300 0.031 0.000 1.277 191 D CA -0.408 53.606 54.000 0.023 0.000 0.950 191 D CB -0.062 40.752 40.800 0.023 0.000 1.438 191 D HN -0.161 nan 8.370 nan 0.000 0.526 192 D N -1.037 119.381 120.400 0.030 0.000 2.363 192 D HA -0.070 4.553 4.640 -0.028 0.000 0.226 192 D C 1.468 177.793 176.300 0.043 0.000 1.020 192 D CA 0.900 54.923 54.000 0.038 0.000 0.892 192 D CB -0.158 40.662 40.800 0.032 0.000 0.900 192 D HN 0.254 nan 8.370 nan 0.000 0.531 193 S N -0.536 115.187 115.700 0.039 0.000 2.527 193 S HA -0.007 4.446 4.470 -0.028 0.000 0.222 193 S C 0.822 175.452 174.600 0.049 0.000 0.985 193 S CA -0.548 57.676 58.200 0.039 0.000 0.921 193 S CB -0.453 62.767 63.200 0.033 0.000 0.772 193 S HN 0.245 nan 8.310 nan 0.000 0.529 194 L N 3.302 124.560 121.223 0.060 0.000 2.334 194 L HA 0.371 4.695 4.340 -0.028 0.000 0.286 194 L C 0.188 177.109 176.870 0.085 0.000 1.108 194 L CA -0.187 54.699 54.840 0.076 0.000 0.875 194 L CB -0.033 42.081 42.059 0.091 0.000 1.246 194 L HN 0.256 nan 8.230 nan 0.000 0.439 195 E N 6.445 126.690 120.200 0.075 0.000 2.606 195 E HA 0.030 4.363 4.350 -0.028 0.000 0.248 195 E C -2.057 174.601 176.600 0.097 0.000 1.005 195 E CA -1.322 55.121 56.400 0.073 0.000 0.946 195 E CB 0.483 30.210 29.700 0.044 0.000 0.928 195 E HN 0.436 nan 8.360 nan 0.000 0.494 196 P HA -0.078 nan 4.420 nan 0.000 0.271 196 P C 0.112 177.498 177.300 0.143 0.000 1.233 196 P CA -0.093 63.100 63.100 0.155 0.000 0.789 196 P CB 0.387 32.173 31.700 0.144 0.000 0.951 197 F N 1.146 121.119 119.950 0.038 0.000 2.065 197 F HA -0.247 4.266 4.527 -0.024 0.000 0.298 197 F C 2.099 177.870 175.800 -0.049 0.000 1.112 197 F CA 1.583 59.545 58.000 -0.062 0.000 1.212 197 F CB -0.767 38.109 39.000 -0.206 0.000 0.975 197 F HN 0.182 nan 8.300 nan 0.000 0.476 198 F N 1.385 121.336 119.950 0.002 0.000 2.161 198 F HA -0.199 4.310 4.527 -0.030 0.000 0.300 198 F C 2.032 177.764 175.800 -0.115 0.000 1.089 198 F CA 2.253 60.206 58.000 -0.078 0.000 1.282 198 F CB -0.717 38.282 39.000 -0.002 0.000 1.010 198 F HN 0.038 nan 8.300 nan 0.000 0.485 199 D N -1.081 119.359 120.400 0.065 0.000 2.144 199 D HA -0.170 4.453 4.640 -0.028 0.000 0.199 199 D C 2.348 178.577 176.300 -0.119 0.000 0.984 199 D CA 1.643 55.655 54.000 0.020 0.000 0.834 199 D CB -0.189 40.658 40.800 0.078 0.000 0.955 199 D HN 0.161 nan 8.370 nan 0.000 0.465 200 S N 0.133 115.711 115.700 -0.204 0.000 2.383 200 S HA -0.094 4.359 4.470 -0.028 0.000 0.227 200 S C 1.760 176.146 174.600 -0.357 0.000 1.026 200 S CA 0.276 58.325 58.200 -0.251 0.000 0.981 200 S CB -0.214 62.821 63.200 -0.275 0.000 0.818 200 S HN 0.173 nan 8.310 nan 0.000 0.472 201 L N 1.907 122.784 121.223 -0.577 0.000 2.017 201 L HA -0.024 4.299 4.340 -0.028 0.000 0.208 201 L C 2.143 178.775 176.870 -0.397 0.000 1.073 201 L CA 1.637 56.124 54.840 -0.587 0.000 0.745 201 L CB -0.614 40.937 42.059 -0.848 0.000 0.894 201 L HN 0.129 nan 8.230 nan 0.000 0.432 202 V N -0.422 119.258 119.914 -0.391 0.000 2.453 202 V HA -0.230 3.873 4.120 -0.028 0.000 0.247 202 V C 2.599 178.619 176.094 -0.123 0.000 1.048 202 V CA 1.864 64.031 62.300 -0.222 0.000 1.049 202 V CB -0.655 31.087 31.823 -0.135 0.000 0.672 202 V HN 0.479 nan 8.190 nan 0.000 0.457 203 K N -0.213 120.116 120.400 -0.120 0.000 2.103 203 K HA -0.146 4.157 4.320 -0.028 0.000 0.204 203 K C 2.139 178.699 176.600 -0.066 0.000 1.052 203 K CA 1.315 57.557 56.287 -0.075 0.000 0.945 203 K CB 0.028 32.491 32.500 -0.062 0.000 0.722 203 K HN 0.508 nan 8.250 nan 0.000 0.443 204 Q N -0.159 119.586 119.800 -0.091 0.000 2.398 204 Q HA -0.009 4.314 4.340 -0.028 0.000 0.204 204 Q C 0.666 176.655 176.000 -0.019 0.000 0.932 204 Q CA 0.870 56.636 55.803 -0.061 0.000 0.916 204 Q CB 0.838 29.521 28.738 -0.092 0.000 1.024 204 Q HN 0.346 nan 8.270 nan 0.000 0.504 205 T N -3.453 111.089 114.554 -0.020 0.000 2.807 205 T HA 0.271 4.605 4.350 -0.028 0.000 0.277 205 T C 0.040 174.857 174.700 0.195 0.000 1.006 205 T CA -0.786 61.353 62.100 0.065 0.000 1.006 205 T CB 0.989 69.837 68.868 -0.032 0.000 1.274 205 T HN -0.032 nan 8.240 nan 0.000 0.569 206 H N -0.752 118.284 119.070 -0.058 0.000 2.517 206 H HA 0.464 5.003 4.556 -0.028 0.000 0.282 206 H C 0.228 175.534 175.328 -0.036 0.000 1.023 206 H CA -0.676 55.348 56.048 -0.040 0.000 1.169 206 H CB -0.630 29.115 29.762 -0.029 0.000 1.454 206 H HN 0.298 nan 8.280 nan 0.000 0.556 207 V N 3.638 123.583 119.914 0.052 0.000 2.493 207 V HA 0.028 4.131 4.120 -0.028 0.000 0.292 207 V C -1.783 174.327 176.094 0.027 0.000 1.016 207 V CA -1.241 61.068 62.300 0.015 0.000 1.097 207 V CB 0.530 32.315 31.823 -0.064 0.000 0.947 207 V HN 0.199 nan 8.190 nan 0.000 0.479 208 P HA 0.016 nan 4.420 nan 0.000 0.266 208 P C 0.008 177.417 177.300 0.182 0.000 1.195 208 P CA -0.149 63.012 63.100 0.102 0.000 0.768 208 P CB 0.270 32.034 31.700 0.107 0.000 0.838 209 N N 3.157 121.976 118.700 0.197 0.000 3.027 209 N HA 0.148 4.872 4.740 -0.028 0.000 0.309 209 N C -0.894 174.836 175.510 0.365 0.000 1.222 209 N CA 0.410 53.667 53.050 0.345 0.000 1.187 209 N CB -1.213 37.423 38.487 0.248 0.000 1.458 209 N HN 0.350 nan 8.380 nan 0.000 0.535 210 L N 1.870 123.364 121.223 0.451 0.000 2.643 210 L HA 0.562 4.886 4.340 -0.028 0.000 0.256 210 L C -1.831 175.249 176.870 0.350 0.000 0.931 210 L CA -0.915 54.074 54.840 0.248 0.000 0.895 210 L CB 1.003 43.142 42.059 0.134 0.000 1.430 210 L HN 0.153 nan 8.230 nan 0.000 0.419 211 F N 1.463 121.418 119.950 0.009 0.000 2.645 211 F HA 0.911 5.420 4.527 -0.030 0.000 0.310 211 F C -1.109 174.680 175.800 -0.019 0.000 1.102 211 F CA -0.416 57.582 58.000 -0.004 0.000 0.952 211 F CB 1.758 40.676 39.000 -0.136 0.000 1.326 211 F HN 0.464 nan 8.300 nan 0.000 0.456 212 S N 2.104 117.878 115.700 0.123 0.000 2.570 212 S HA 0.863 5.316 4.470 -0.028 0.000 0.286 212 S C -1.577 173.087 174.600 0.108 0.000 1.099 212 S CA -0.847 57.305 58.200 -0.080 0.000 0.913 212 S CB 1.959 64.949 63.200 -0.350 0.000 1.085 212 S HN 0.880 nan 8.310 nan 0.000 0.480 213 L N 1.762 123.006 121.223 0.036 0.000 2.376 213 L HA 0.539 4.862 4.340 -0.028 0.000 0.275 213 L C -0.433 176.509 176.870 0.120 0.000 0.987 213 L CA -0.344 54.554 54.840 0.097 0.000 0.828 213 L CB 2.061 44.170 42.059 0.084 0.000 1.249 213 L HN 0.791 nan 8.230 nan 0.000 0.409 214 Q N 5.141 125.045 119.800 0.173 0.000 2.506 214 Q HA 0.444 4.767 4.340 -0.028 0.000 0.242 214 Q C -1.486 174.505 176.000 -0.016 0.000 1.060 214 Q CA -0.539 55.366 55.803 0.171 0.000 0.826 214 Q CB 0.954 29.802 28.738 0.183 0.000 1.169 214 Q HN 0.620 nan 8.270 nan 0.000 0.521 215 L N 3.127 124.280 121.223 -0.115 0.000 2.290 215 L HA 0.442 4.766 4.340 -0.028 0.000 0.284 215 L C -0.323 176.494 176.870 -0.088 0.000 1.078 215 L CA -0.700 53.934 54.840 -0.343 0.000 0.815 215 L CB 0.952 42.642 42.059 -0.616 0.000 1.162 215 L HN 0.614 nan 8.230 nan 0.000 0.435 216 c N 2.266 120.883 118.600 0.029 0.000 2.397 216 c HA 0.674 5.227 4.570 -0.028 0.000 0.343 216 c C 1.250 175.433 174.090 0.155 0.000 1.188 216 c CA -0.674 55.704 56.329 0.082 0.000 1.992 216 c CB 1.165 43.712 42.510 0.062 0.000 2.358 216 c HN 0.974 nan 8.230 nan 0.000 0.518 217 G N 0.828 109.677 108.800 0.081 0.000 2.486 217 G HA2 0.413 4.356 3.960 -0.028 0.000 0.272 217 G HA3 0.413 4.356 3.960 -0.028 0.000 0.272 217 G C 1.027 175.963 174.900 0.060 0.000 1.426 217 G CA 0.438 45.582 45.100 0.073 0.000 1.058 217 G HN 1.034 nan 8.290 nan 0.000 0.531 218 A N -1.925 120.919 122.820 0.039 0.000 1.975 218 A HA 0.561 4.864 4.320 -0.028 0.000 0.215 218 A C 1.261 178.858 177.584 0.022 0.000 1.170 218 A CA 1.756 53.809 52.037 0.027 0.000 0.656 218 A CB -0.433 18.587 19.000 0.033 0.000 0.821 218 A HN 2.089 nan 8.150 nan 0.000 0.449 225 S N -0.039 115.650 115.700 -0.019 0.000 4.151 225 S HA -0.298 4.155 4.470 -0.028 0.000 0.603 225 S C 0.816 175.400 174.600 -0.026 0.000 1.878 225 S CA 1.577 59.763 58.200 -0.022 0.000 4.246 225 S CB -1.020 62.171 63.200 -0.016 0.000 0.211 225 S HN 0.794 nan 8.310 nan 0.000 0.469 226 E N 1.634 121.820 120.200 -0.023 0.000 2.511 226 E HA 0.169 4.503 4.350 -0.028 0.000 0.196 226 E C -0.335 176.249 176.600 -0.026 0.000 1.066 226 E CA 0.265 56.650 56.400 -0.025 0.000 0.871 226 E CB 0.104 29.791 29.700 -0.021 0.000 0.863 226 E HN 0.311 nan 8.360 nan 0.000 0.520 227 V N 1.311 121.210 119.914 -0.025 0.000 2.667 227 V HA 0.238 4.342 4.120 -0.028 0.000 0.308 227 V C 0.274 176.352 176.094 -0.026 0.000 1.048 227 V CA -0.776 61.508 62.300 -0.026 0.000 0.928 227 V CB 1.862 33.673 31.823 -0.021 0.000 1.004 227 V HN 0.103 nan 8.190 nan 0.000 0.444 228 L N 3.193 124.399 121.223 -0.028 0.000 2.490 228 L HA 0.304 4.627 4.340 -0.028 0.000 0.274 228 L C 1.033 177.889 176.870 -0.023 0.000 1.201 228 L CA 0.206 55.031 54.840 -0.026 0.000 0.869 228 L CB 0.577 42.620 42.059 -0.028 0.000 1.123 228 L HN 0.885 nan 8.230 nan 0.000 0.484 229 A N 3.372 126.181 122.820 -0.019 0.000 2.540 229 A HA 0.170 4.473 4.320 -0.028 0.000 0.239 229 A C 0.387 177.954 177.584 -0.029 0.000 1.061 229 A CA 0.021 52.048 52.037 -0.016 0.000 0.758 229 A CB 0.348 19.346 19.000 -0.004 0.000 0.991 229 A HN 0.664 nan 8.150 nan 0.000 0.502 230 S N 0.702 116.386 115.700 -0.027 0.000 2.565 230 S HA 0.516 4.969 4.470 -0.028 0.000 0.274 230 S C 0.026 174.592 174.600 -0.056 0.000 1.309 230 S CA 0.032 58.206 58.200 -0.043 0.000 1.043 230 S CB 0.164 63.348 63.200 -0.026 0.000 0.939 230 S HN 1.706 nan 8.310 nan 0.000 0.504 231 V N 1.817 121.666 119.914 -0.109 0.000 3.074 231 V HA 1.072 5.175 4.120 -0.028 0.000 0.314 231 V C 0.294 176.352 176.094 -0.059 0.000 1.117 231 V CA -0.363 61.885 62.300 -0.088 0.000 1.014 231 V CB 1.351 33.060 31.823 -0.190 0.000 1.057 231 V HN 1.019 nan 8.190 nan 0.000 0.438 232 G N -0.984 107.868 108.800 0.087 0.000 2.725 232 G HA2 0.949 4.892 3.960 -0.028 0.000 0.288 232 G HA3 0.949 4.892 3.960 -0.028 0.000 0.288 232 G C -0.475 174.547 174.900 0.204 0.000 1.399 232 G CA -0.271 44.890 45.100 0.102 0.000 0.859 232 G HN 1.744 nan 8.290 nan 0.000 0.479 233 G N -1.373 107.490 108.800 0.105 0.000 2.341 233 G HA2 0.591 4.534 3.960 -0.028 0.000 0.299 233 G HA3 0.591 4.534 3.960 -0.028 0.000 0.299 233 G C -1.423 173.484 174.900 0.012 0.000 1.274 233 G CA -0.040 45.079 45.100 0.032 0.000 0.853 233 G HN 1.209 nan 8.290 nan 0.000 0.493 234 S N -0.274 115.433 115.700 0.012 0.000 2.547 234 S HA 0.628 5.081 4.470 -0.028 0.000 0.281 234 S C -0.602 174.044 174.600 0.076 0.000 1.118 234 S CA -0.483 57.744 58.200 0.044 0.000 0.947 234 S CB 1.663 64.899 63.200 0.061 0.000 1.053 234 S HN 0.764 nan 8.310 nan 0.000 0.482 235 M N 4.852 124.500 119.600 0.080 0.000 2.072 235 M HA 0.493 4.956 4.480 -0.028 0.000 0.331 235 M C -1.666 174.731 176.300 0.160 0.000 1.004 235 M CA -0.641 54.725 55.300 0.111 0.000 0.952 235 M CB 0.196 32.827 32.600 0.051 0.000 1.511 235 M HN 0.457 nan 8.290 nan 0.000 0.422 236 I N 6.984 127.686 120.570 0.220 0.000 2.291 236 I HA 0.308 4.461 4.170 -0.028 0.000 0.290 236 I C -0.180 176.102 176.117 0.275 0.000 1.050 236 I CA -0.354 61.091 61.300 0.241 0.000 1.245 236 I CB 0.364 38.528 38.000 0.273 0.000 1.405 236 I HN 0.745 nan 8.210 nan 0.000 0.478 237 I N 4.953 125.685 120.570 0.270 0.000 2.365 237 I HA 0.373 4.526 4.170 -0.028 0.000 0.291 237 I C 1.209 177.498 176.117 0.286 0.000 1.004 237 I CA 0.116 61.616 61.300 0.333 0.000 1.311 237 I CB 1.425 39.600 38.000 0.292 0.000 1.401 237 I HN 0.860 nan 8.210 nan 0.000 0.491 238 G N 3.915 112.916 108.800 0.336 0.000 2.143 238 G HA2 -0.087 3.857 3.960 -0.028 0.000 0.249 238 G HA3 -0.087 3.857 3.960 -0.028 0.000 0.249 238 G C 0.209 175.221 174.900 0.186 0.000 0.981 238 G CA -0.104 45.141 45.100 0.242 0.000 0.665 238 G HN 1.221 nan 8.290 nan 0.000 0.528 239 G N -1.388 107.527 108.800 0.192 0.000 2.428 239 G HA2 0.586 4.529 3.960 -0.028 0.000 0.304 239 G HA3 0.586 4.529 3.960 -0.028 0.000 0.304 239 G C -1.479 173.514 174.900 0.154 0.000 1.303 239 G CA -0.472 44.721 45.100 0.155 0.000 0.825 239 G HN 0.766 nan 8.290 nan 0.000 0.484 240 I N 1.142 121.799 120.570 0.145 0.000 2.389 240 I HA 0.294 4.447 4.170 -0.028 0.000 0.288 240 I C -1.199 175.007 176.117 0.147 0.000 0.999 240 I CA -0.595 60.795 61.300 0.150 0.000 1.129 240 I CB 2.041 40.058 38.000 0.028 0.000 1.288 240 I HN 0.342 nan 8.210 nan 0.000 0.444 241 D N 5.640 126.172 120.400 0.220 0.000 2.396 241 D HA 0.142 4.766 4.640 -0.028 0.000 0.225 241 D C 1.101 177.394 176.300 -0.012 0.000 1.121 241 D CA -0.058 54.010 54.000 0.113 0.000 0.853 241 D CB 0.652 41.506 40.800 0.090 0.000 1.043 241 D HN 0.460 nan 8.370 nan 0.000 0.500 242 H N 1.700 120.788 119.070 0.031 0.000 2.518 242 H HA -0.089 4.450 4.556 -0.028 0.000 0.289 242 H C 1.689 176.786 175.328 -0.384 0.000 1.051 242 H CA 1.174 57.095 56.048 -0.211 0.000 1.280 242 H CB 0.341 30.005 29.762 -0.163 0.000 1.380 242 H HN 0.407 nan 8.280 nan 0.000 0.566 243 S N 0.472 116.093 115.700 -0.131 0.000 2.527 243 S HA 0.025 4.478 4.470 -0.028 0.000 0.222 243 S C 1.851 176.331 174.600 -0.201 0.000 0.985 243 S CA 0.033 58.143 58.200 -0.151 0.000 0.921 243 S CB -0.367 62.788 63.200 -0.074 0.000 0.772 243 S HN 0.285 nan 8.310 nan 0.000 0.529 244 L N 0.482 121.525 121.223 -0.299 0.000 2.591 244 L HA 0.307 4.630 4.340 -0.028 0.000 0.228 244 L C 0.436 177.140 176.870 -0.277 0.000 1.133 244 L CA -0.094 54.519 54.840 -0.378 0.000 0.880 244 L CB -0.545 41.083 42.059 -0.719 0.000 1.033 244 L HN 0.596 nan 8.230 nan 0.000 0.450 245 Y N -2.144 117.982 120.300 -0.290 0.000 2.625 245 Y HA 0.667 5.199 4.550 -0.031 0.000 0.338 245 Y C -0.383 175.489 175.900 -0.047 0.000 1.123 245 Y CA -1.393 56.635 58.100 -0.120 0.000 1.046 245 Y CB 1.052 39.503 38.460 -0.015 0.000 1.299 245 Y HN -0.090 nan 8.280 nan 0.000 0.464 246 T N -0.919 113.705 114.554 0.116 0.000 2.916 246 T HA 0.802 5.136 4.350 -0.028 0.000 0.292 246 T C 0.419 175.234 174.700 0.193 0.000 1.064 246 T CA -0.312 61.809 62.100 0.035 0.000 1.011 246 T CB 1.080 69.938 68.868 -0.018 0.000 1.152 246 T HN 2.287 nan 8.240 nan 0.000 0.510 247 G N 1.204 110.079 108.800 0.126 0.000 2.601 247 G HA2 -0.087 3.856 3.960 -0.028 0.000 0.252 247 G HA3 -0.087 3.856 3.960 -0.028 0.000 0.252 247 G C -0.142 174.897 174.900 0.233 0.000 1.294 247 G CA -0.205 44.989 45.100 0.157 0.000 0.912 247 G HN 1.195 nan 8.290 nan 0.000 0.574 248 S N -0.644 115.168 115.700 0.186 0.000 2.617 248 S HA 0.636 5.090 4.470 -0.028 0.000 0.283 248 S C 0.429 175.015 174.600 -0.023 0.000 1.189 248 S CA -0.513 57.735 58.200 0.079 0.000 1.036 248 S CB 1.314 64.488 63.200 -0.044 0.000 1.014 248 S HN 0.618 nan 8.310 nan 0.000 0.522 249 L N 2.367 123.444 121.223 -0.244 0.000 2.276 249 L HA 0.382 4.705 4.340 -0.028 0.000 0.286 249 L C -1.121 175.330 176.870 -0.698 0.000 1.061 249 L CA -0.269 54.273 54.840 -0.497 0.000 0.807 249 L CB 0.598 42.277 42.059 -0.633 0.000 1.177 249 L HN 0.654 nan 8.230 nan 0.000 0.429 250 W N 2.892 123.756 121.300 -0.726 0.000 2.573 250 W HA 0.449 5.091 4.660 -0.030 0.000 0.326 250 W C -0.736 175.151 176.519 -1.053 0.000 1.049 250 W CA -0.217 56.562 57.345 -0.943 0.000 1.220 250 W CB 1.232 29.798 29.460 -1.489 0.000 1.373 250 W HN 0.222 nan 8.180 nan 0.000 0.507 251 Y N 1.529 121.675 120.300 -0.257 0.000 2.377 251 Y HA 0.504 5.037 4.550 -0.027 0.000 0.339 251 Y C 0.513 176.593 175.900 0.301 0.000 1.011 251 Y CA -0.799 57.296 58.100 -0.008 0.000 1.093 251 Y CB 2.189 40.623 38.460 -0.045 0.000 1.201 251 Y HN 0.136 nan 8.280 nan 0.000 0.455 252 T N 4.965 119.848 114.554 0.548 0.000 2.856 252 T HA 0.500 4.833 4.350 -0.028 0.000 0.283 252 T C -2.838 172.040 174.700 0.297 0.000 1.008 252 T CA -2.622 59.758 62.100 0.466 0.000 0.997 252 T CB 0.999 70.103 68.868 0.394 0.000 0.992 252 T HN 0.241 nan 8.240 nan 0.000 0.454 253 P HA 0.276 nan 4.420 nan 0.000 0.271 253 P C -0.534 176.874 177.300 0.179 0.000 1.218 253 P CA -0.186 63.017 63.100 0.172 0.000 0.780 253 P CB 0.306 32.089 31.700 0.138 0.000 0.901 254 I N 3.400 124.076 120.570 0.177 0.000 2.363 254 I HA 0.162 4.316 4.170 -0.028 0.000 0.292 254 I C 1.963 178.180 176.117 0.166 0.000 1.075 254 I CA -0.062 61.367 61.300 0.216 0.000 1.333 254 I CB 0.483 38.644 38.000 0.268 0.000 1.415 254 I HN 0.419 nan 8.210 nan 0.000 0.502 255 R N 5.422 126.033 120.500 0.185 0.000 2.091 255 R HA -0.027 4.296 4.340 -0.028 0.000 0.238 255 R C 0.787 177.154 176.300 0.112 0.000 1.136 255 R CA 1.477 57.669 56.100 0.152 0.000 0.959 255 R CB 0.253 30.667 30.300 0.190 0.000 0.856 255 R HN 0.600 nan 8.270 nan 0.000 0.437 256 R N -0.362 120.233 120.500 0.159 0.000 2.643 256 R HA 0.125 4.448 4.340 -0.028 0.000 0.269 256 R C -1.628 174.737 176.300 0.109 0.000 1.037 256 R CA -0.538 55.595 56.100 0.056 0.000 0.894 256 R CB 1.639 31.891 30.300 -0.080 0.000 1.238 256 R HN 0.059 nan 8.270 nan 0.000 0.459 257 E N 4.391 124.488 120.200 -0.171 0.000 1.924 257 E HA 0.119 4.452 4.350 -0.028 0.000 0.261 257 E C -0.295 176.185 176.600 -0.199 0.000 1.088 257 E CA -0.047 55.974 56.400 -0.632 0.000 0.909 257 E CB 0.356 29.399 29.700 -1.095 0.000 1.112 257 E HN 0.500 nan 8.360 nan 0.000 0.425 258 W N 2.026 123.220 121.300 -0.177 0.000 5.120 258 W HA 0.153 4.798 4.660 -0.026 0.000 0.169 258 W C -0.513 175.909 176.519 -0.162 0.000 3.038 258 W CA -0.178 57.090 57.345 -0.128 0.000 1.923 258 W CB -0.364 28.982 29.460 -0.191 0.000 1.318 258 W HN 0.063 nan 8.180 nan 0.000 0.926 259 Y N 0.699 120.757 120.300 -0.403 0.000 2.344 259 Y HA 0.387 4.919 4.550 -0.029 0.000 0.330 259 Y C -0.145 175.689 175.900 -0.111 0.000 1.330 259 Y CA -0.705 57.185 58.100 -0.350 0.000 1.479 259 Y CB 0.005 38.123 38.460 -0.570 0.000 1.428 259 Y HN -0.189 nan 8.280 nan 0.000 0.544 260 Y N 0.891 121.390 120.300 0.332 0.000 2.632 260 Y HA 0.121 4.656 4.550 -0.026 0.000 0.336 260 Y C 0.423 176.476 175.900 0.256 0.000 1.237 260 Y CA -0.298 58.014 58.100 0.352 0.000 1.595 260 Y CB -0.210 38.478 38.460 0.379 0.000 1.508 260 Y HN 0.419 nan 8.280 nan 0.000 0.480 261 E N 2.856 123.273 120.200 0.363 0.000 2.283 261 E HA 0.469 4.802 4.350 -0.028 0.000 0.278 261 E C -0.733 176.027 176.600 0.268 0.000 1.027 261 E CA -0.520 56.061 56.400 0.301 0.000 0.843 261 E CB 0.921 30.887 29.700 0.444 0.000 1.062 261 E HN 0.433 nan 8.360 nan 0.000 0.401 262 V N 1.434 121.468 119.914 0.201 0.000 3.156 262 V HA 0.615 4.718 4.120 -0.028 0.000 0.311 262 V C -0.897 175.271 176.094 0.124 0.000 1.208 262 V CA -1.026 61.370 62.300 0.161 0.000 1.063 262 V CB 1.921 33.826 31.823 0.137 0.000 1.098 262 V HN 0.521 nan 8.190 nan 0.000 0.452 263 I N 1.803 122.428 120.570 0.091 0.000 2.447 263 I HA 0.520 4.673 4.170 -0.028 0.000 0.287 263 I C -0.538 175.592 176.117 0.020 0.000 1.023 263 I CA -0.567 60.780 61.300 0.078 0.000 1.083 263 I CB 1.560 39.616 38.000 0.093 0.000 1.245 263 I HN 0.610 nan 8.210 nan 0.000 0.434 264 I N 6.481 127.069 120.570 0.030 0.000 2.331 264 I HA 0.177 4.330 4.170 -0.028 0.000 0.292 264 I C 1.211 177.370 176.117 0.069 0.000 0.998 264 I CA -0.259 61.028 61.300 -0.021 0.000 1.267 264 I CB 1.735 39.703 38.000 -0.053 0.000 1.386 264 I HN 0.491 nan 8.210 nan 0.000 0.476 265 V N 2.934 122.859 119.914 0.018 0.000 3.661 265 V HA 0.398 4.501 4.120 -0.028 0.000 0.271 265 V C 0.578 176.702 176.094 0.051 0.000 1.315 265 V CA 0.171 62.513 62.300 0.069 0.000 1.072 265 V CB -0.083 31.755 31.823 0.024 0.000 0.830 265 V HN 0.857 nan 8.190 nan 0.000 0.443 266 R N -0.383 120.046 120.500 -0.118 0.000 2.634 266 R HA 0.655 4.978 4.340 -0.028 0.000 0.263 266 R C -2.467 173.581 176.300 -0.419 0.000 1.060 266 R CA -0.356 55.577 56.100 -0.278 0.000 0.898 266 R CB 2.589 32.571 30.300 -0.529 0.000 1.253 266 R HN 0.073 nan 8.270 nan 0.000 0.461 267 V N 2.649 122.260 119.914 -0.505 0.000 2.638 267 V HA 0.490 4.593 4.120 -0.028 0.000 0.306 267 V C -0.775 175.219 176.094 -0.168 0.000 1.052 267 V CA -0.771 61.305 62.300 -0.374 0.000 0.885 267 V CB 1.998 33.466 31.823 -0.591 0.000 0.999 267 V HN 0.782 nan 8.190 nan 0.000 0.424 268 E N 4.163 124.325 120.200 -0.063 0.000 2.288 268 E HA 0.625 4.958 4.350 -0.028 0.000 0.268 268 E C -1.478 175.116 176.600 -0.010 0.000 0.885 268 E CA -0.832 55.553 56.400 -0.025 0.000 0.767 268 E CB 2.703 32.417 29.700 0.022 0.000 1.220 268 E HN 0.406 nan 8.360 nan 0.000 0.427 269 I N 2.953 123.524 120.570 0.001 0.000 2.410 269 I HA 0.207 4.360 4.170 -0.028 0.000 0.286 269 I C -0.127 176.014 176.117 0.040 0.000 1.009 269 I CA -0.709 60.606 61.300 0.026 0.000 1.111 269 I CB 0.873 38.884 38.000 0.018 0.000 1.262 269 I HN 0.612 nan 8.210 nan 0.000 0.443 270 N N 4.999 123.737 118.700 0.063 0.000 2.725 270 N HA -0.204 4.520 4.740 -0.028 0.000 0.251 270 N C 1.172 176.703 175.510 0.036 0.000 1.031 270 N CA 1.358 54.444 53.050 0.061 0.000 0.720 270 N CB -0.713 37.815 38.487 0.068 0.000 0.930 270 N HN 1.124 nan 8.380 nan 0.000 0.543 271 G N -1.677 107.140 108.800 0.028 0.000 2.189 271 G HA2 -0.370 3.574 3.960 -0.028 0.000 0.267 271 G HA3 -0.370 3.574 3.960 -0.028 0.000 0.267 271 G C -0.010 174.890 174.900 -0.001 0.000 0.975 271 G CA 0.741 45.850 45.100 0.015 0.000 0.644 271 G HN 0.593 nan 8.290 nan 0.000 0.537 272 Q N 0.985 120.784 119.800 -0.002 0.000 2.303 272 Q HA 0.523 4.847 4.340 -0.028 0.000 0.257 272 Q C -0.321 175.663 176.000 -0.026 0.000 0.941 272 Q CA -0.624 55.171 55.803 -0.013 0.000 0.931 272 Q CB 1.163 29.897 28.738 -0.007 0.000 1.215 272 Q HN 0.300 nan 8.270 nan 0.000 0.437 273 D N 2.587 122.962 120.400 -0.043 0.000 2.425 273 D HA -0.047 4.577 4.640 -0.028 0.000 0.247 273 D C 0.475 176.765 176.300 -0.017 0.000 1.147 273 D CA -0.069 53.898 54.000 -0.055 0.000 0.879 273 D CB 0.916 41.671 40.800 -0.076 0.000 1.179 273 D HN 0.457 nan 8.370 nan 0.000 0.456 274 L N 3.483 124.714 121.223 0.014 0.000 2.275 274 L HA -0.018 4.305 4.340 -0.028 0.000 0.215 274 L C 1.366 178.271 176.870 0.059 0.000 1.119 274 L CA 1.004 55.878 54.840 0.058 0.000 0.790 274 L CB -0.920 41.221 42.059 0.137 0.000 0.919 274 L HN 0.668 nan 8.230 nan 0.000 0.443 275 K N -1.192 119.242 120.400 0.057 0.000 3.069 275 K HA -0.229 4.074 4.320 -0.028 0.000 0.267 275 K C 0.129 176.728 176.600 -0.002 0.000 1.082 275 K CA 0.508 56.806 56.287 0.018 0.000 0.782 275 K CB -1.763 30.732 32.500 -0.009 0.000 1.230 275 K HN 0.299 nan 8.250 nan 0.000 0.488 276 M N 0.602 120.205 119.600 0.006 0.000 2.359 276 M HA 0.136 4.599 4.480 -0.028 0.000 0.322 276 M C 0.481 176.631 176.300 -0.250 0.000 1.166 276 M CA -0.656 54.548 55.300 -0.160 0.000 1.067 276 M CB 0.747 33.171 32.600 -0.293 0.000 1.523 276 M HN 0.007 nan 8.290 nan 0.000 0.467 277 D N 1.314 121.570 120.400 -0.240 0.000 2.434 277 D HA -0.017 4.606 4.640 -0.028 0.000 0.252 277 D C 1.058 177.152 176.300 -0.342 0.000 1.185 277 D CA -0.174 53.703 54.000 -0.205 0.000 0.886 277 D CB 0.945 41.652 40.800 -0.155 0.000 1.148 277 D HN 0.839 nan 8.370 nan 0.000 0.483 278 c N 3.971 122.437 118.600 -0.224 0.000 2.409 278 c HA -0.049 4.504 4.570 -0.028 0.000 0.284 278 c C 2.073 176.092 174.090 -0.119 0.000 1.354 278 c CA 0.012 56.235 56.329 -0.176 0.000 1.787 278 c CB -0.671 41.888 42.510 0.082 0.000 1.900 278 c HN 0.625 nan 8.230 nan 0.000 0.520 279 K N 0.963 121.310 120.400 -0.089 0.000 2.211 279 K HA -0.130 4.173 4.320 -0.028 0.000 0.204 279 K C 2.117 178.716 176.600 -0.001 0.000 1.047 279 K CA 1.598 57.884 56.287 -0.001 0.000 0.935 279 K CB -0.193 32.309 32.500 0.003 0.000 0.728 279 K HN 0.597 nan 8.250 nan 0.000 0.452 280 E N 0.240 120.336 120.200 -0.174 0.000 2.110 280 E HA -0.172 4.161 4.350 -0.028 0.000 0.193 280 E C 1.888 178.489 176.600 0.003 0.000 0.988 280 E CA 1.307 57.622 56.400 -0.143 0.000 0.804 280 E CB -0.256 29.264 29.700 -0.300 0.000 0.745 280 E HN 0.554 nan 8.360 nan 0.000 0.458 281 Y N 0.905 121.250 120.300 0.076 0.000 2.352 281 Y HA -0.037 4.497 4.550 -0.027 0.000 0.292 281 Y C 1.455 177.396 175.900 0.068 0.000 1.136 281 Y CA 0.423 58.557 58.100 0.057 0.000 1.227 281 Y CB 0.143 38.615 38.460 0.020 0.000 0.991 281 Y HN 0.024 nan 8.280 nan 0.000 0.545 282 N N -0.669 118.163 118.700 0.221 0.000 2.338 282 N HA -0.030 4.693 4.740 -0.028 0.000 0.251 282 N C -0.821 174.793 175.510 0.174 0.000 1.199 282 N CA -0.147 53.004 53.050 0.169 0.000 0.879 282 N CB 0.112 38.700 38.487 0.168 0.000 1.159 282 N HN 0.204 nan 8.380 nan 0.000 0.514 283 Y N 2.822 123.151 120.300 0.048 0.000 2.587 283 Y HA 0.107 4.641 4.550 -0.028 0.000 0.344 283 Y C 0.899 176.765 175.900 -0.057 0.000 1.061 283 Y CA 0.120 58.243 58.100 0.038 0.000 1.370 283 Y CB -0.138 38.340 38.460 0.030 0.000 1.163 283 Y HN 0.168 nan 8.280 nan 0.000 0.527 284 D N 2.434 122.595 120.400 -0.399 0.000 4.443 284 D HA -0.239 4.384 4.640 -0.028 0.000 0.169 284 D C -0.982 175.082 176.300 -0.392 0.000 0.861 284 D CA 2.476 56.063 54.000 -0.688 0.000 1.940 284 D CB -1.036 39.414 40.800 -0.583 0.000 1.092 284 D HN 0.817 nan 8.370 nan 0.000 0.450 285 K N -1.123 119.163 120.400 -0.190 0.000 2.625 285 K HA 0.732 5.035 4.320 -0.028 0.000 0.284 285 K C -1.686 174.887 176.600 -0.045 0.000 0.984 285 K CA -0.844 55.414 56.287 -0.049 0.000 0.865 285 K CB 1.760 34.231 32.500 -0.048 0.000 1.468 285 K HN 0.112 nan 8.250 nan 0.000 0.407 286 S N 1.162 116.872 115.700 0.017 0.000 2.532 286 S HA 0.702 5.156 4.470 -0.028 0.000 0.299 286 S C -0.602 174.008 174.600 0.017 0.000 1.105 286 S CA -0.828 57.378 58.200 0.009 0.000 1.018 286 S CB 0.589 63.818 63.200 0.047 0.000 1.021 286 S HN 0.607 nan 8.310 nan 0.000 0.483 287 I N -0.810 119.751 120.570 -0.015 0.000 3.074 287 I HA 0.798 4.951 4.170 -0.028 0.000 0.310 287 I C -1.423 174.749 176.117 0.091 0.000 1.153 287 I CA -1.248 60.072 61.300 0.034 0.000 0.993 287 I CB 1.882 39.822 38.000 -0.101 0.000 1.237 287 I HN 0.275 nan 8.210 nan 0.000 0.443 288 V N 2.591 122.621 119.914 0.194 0.000 2.328 288 V HA 0.408 4.511 4.120 -0.028 0.000 0.278 288 V C -1.020 175.223 176.094 0.248 0.000 1.021 288 V CA 0.017 62.448 62.300 0.219 0.000 0.838 288 V CB 0.869 32.829 31.823 0.229 0.000 0.999 288 V HN 0.717 nan 8.190 nan 0.000 0.447 289 D N 3.022 123.518 120.400 0.160 0.000 2.440 289 D HA 0.224 4.848 4.640 -0.028 0.000 0.252 289 D C 1.115 177.472 176.300 0.096 0.000 1.180 289 D CA -0.110 53.964 54.000 0.124 0.000 0.894 289 D CB 1.961 42.797 40.800 0.060 0.000 1.111 289 D HN 0.484 nan 8.370 nan 0.000 0.544 290 S N 1.316 117.063 115.700 0.079 0.000 2.481 290 S HA 0.002 4.455 4.470 -0.028 0.000 0.231 290 S C 1.809 176.434 174.600 0.043 0.000 0.996 290 S CA 0.642 58.871 58.200 0.048 0.000 0.942 290 S CB 0.114 63.309 63.200 -0.009 0.000 0.768 290 S HN 0.389 nan 8.310 nan 0.000 0.520 291 G N 0.378 109.193 108.800 0.025 0.000 2.880 291 G HA2 0.233 4.176 3.960 -0.028 0.000 0.209 291 G HA3 0.233 4.176 3.960 -0.028 0.000 0.209 291 G C 0.209 175.111 174.900 0.003 0.000 1.157 291 G CA 0.119 45.213 45.100 -0.011 0.000 0.779 291 G HN 0.483 nan 8.290 nan 0.000 0.539 292 T N 0.296 114.868 114.554 0.029 0.000 2.797 292 T HA 0.379 4.712 4.350 -0.028 0.000 0.279 292 T C 1.302 176.027 174.700 0.042 0.000 0.991 292 T CA -0.360 61.755 62.100 0.025 0.000 0.979 292 T CB 1.926 70.802 68.868 0.012 0.000 0.943 292 T HN -0.033 nan 8.240 nan 0.000 0.444 293 T N 3.361 117.939 114.554 0.040 0.000 2.701 293 T HA -0.021 4.313 4.350 -0.028 0.000 0.263 293 T C 1.113 175.841 174.700 0.046 0.000 1.040 293 T CA 0.963 63.096 62.100 0.056 0.000 1.147 293 T CB -0.089 68.807 68.868 0.046 0.000 0.865 293 T HN 0.420 nan 8.240 nan 0.000 0.426 294 N N 1.163 119.873 118.700 0.016 0.000 2.408 294 N HA 0.354 5.077 4.740 -0.028 0.000 0.260 294 N C -0.688 174.818 175.510 -0.006 0.000 1.242 294 N CA -0.727 52.318 53.050 -0.008 0.000 0.959 294 N CB 0.207 38.667 38.487 -0.044 0.000 1.201 294 N HN 0.096 nan 8.380 nan 0.000 0.511 295 L N 1.021 122.230 121.223 -0.023 0.000 2.315 295 L HA 0.269 4.593 4.340 -0.028 0.000 0.283 295 L C -0.221 176.628 176.870 -0.034 0.000 1.089 295 L CA 0.156 54.985 54.840 -0.018 0.000 0.833 295 L CB -0.166 41.877 42.059 -0.027 0.000 1.170 295 L HN 0.346 nan 8.230 nan 0.000 0.442 296 R N 5.969 126.450 120.500 -0.031 0.000 2.393 296 R HA 0.671 4.994 4.340 -0.028 0.000 0.310 296 R C -1.217 175.074 176.300 -0.016 0.000 0.968 296 R CA -0.706 55.364 56.100 -0.050 0.000 0.867 296 R CB 1.372 31.628 30.300 -0.075 0.000 1.124 296 R HN 0.629 nan 8.270 nan 0.000 0.450 297 L N 4.167 125.402 121.223 0.021 0.000 2.362 297 L HA 0.505 4.828 4.340 -0.028 0.000 0.271 297 L C -2.288 174.637 176.870 0.091 0.000 1.002 297 L CA -2.680 52.217 54.840 0.094 0.000 0.818 297 L CB 2.305 44.487 42.059 0.204 0.000 1.298 297 L HN 0.288 nan 8.230 nan 0.000 0.420 298 P HA -0.035 nan 4.420 nan 0.000 0.266 298 P C 0.289 177.698 177.300 0.181 0.000 1.193 298 P CA -0.091 63.081 63.100 0.119 0.000 0.770 298 P CB 0.673 32.488 31.700 0.193 0.000 0.836 299 K N 3.420 123.919 120.400 0.164 0.000 2.030 299 K HA -0.294 4.009 4.320 -0.028 0.000 0.222 299 K C 1.506 178.234 176.600 0.214 0.000 1.056 299 K CA 2.208 58.606 56.287 0.186 0.000 0.957 299 K CB -0.255 32.335 32.500 0.149 0.000 0.727 299 K HN 0.262 nan 8.250 nan 0.000 0.452 300 K N -0.035 120.462 120.400 0.161 0.000 2.103 300 K HA -0.119 4.184 4.320 -0.028 0.000 0.207 300 K C 2.083 178.753 176.600 0.116 0.000 1.048 300 K CA 1.624 57.973 56.287 0.104 0.000 0.930 300 K CB -0.035 32.489 32.500 0.040 0.000 0.716 300 K HN 0.078 nan 8.250 nan 0.000 0.444 301 V N 0.963 120.976 119.914 0.165 0.000 2.323 301 V HA -0.216 3.888 4.120 -0.028 0.000 0.244 301 V C 1.964 178.161 176.094 0.172 0.000 1.041 301 V CA 1.490 63.902 62.300 0.187 0.000 1.025 301 V CB -0.586 31.391 31.823 0.256 0.000 0.656 301 V HN 0.190 nan 8.190 nan 0.000 0.451 302 F N 1.583 121.577 119.950 0.073 0.000 2.065 302 F HA -0.253 4.256 4.527 -0.029 0.000 0.298 302 F C 2.410 178.246 175.800 0.060 0.000 1.112 302 F CA 2.338 60.377 58.000 0.066 0.000 1.212 302 F CB -0.373 38.667 39.000 0.066 0.000 0.975 302 F HN 0.218 nan 8.300 nan 0.000 0.476 303 E N 0.014 120.218 120.200 0.006 0.000 2.085 303 E HA -0.214 4.120 4.350 -0.028 0.000 0.194 303 E C 2.352 178.860 176.600 -0.153 0.000 0.994 303 E CA 1.098 57.428 56.400 -0.116 0.000 0.801 303 E CB -0.471 29.247 29.700 0.030 0.000 0.743 303 E HN 0.522 nan 8.360 nan 0.000 0.453 304 A N 1.280 124.058 122.820 -0.070 0.000 1.930 304 A HA -0.060 4.243 4.320 -0.028 0.000 0.217 304 A C 2.335 179.863 177.584 -0.093 0.000 1.175 304 A CA 1.539 53.540 52.037 -0.060 0.000 0.627 304 A CB -0.488 18.512 19.000 -0.000 0.000 0.815 304 A HN 0.291 nan 8.150 nan 0.000 0.443 305 A N 0.051 122.808 122.820 -0.106 0.000 1.873 305 A HA 0.016 4.319 4.320 -0.028 0.000 0.215 305 A C 2.334 179.818 177.584 -0.167 0.000 1.186 305 A CA 2.147 54.121 52.037 -0.104 0.000 0.616 305 A CB -1.299 17.660 19.000 -0.068 0.000 0.823 305 A HN 1.108 nan 8.150 nan 0.000 0.442 306 V N -1.107 118.613 119.914 -0.323 0.000 2.407 306 V HA -0.249 3.854 4.120 -0.028 0.000 0.248 306 V C 2.234 178.062 176.094 -0.442 0.000 1.055 306 V CA 2.528 64.582 62.300 -0.410 0.000 1.049 306 V CB -1.036 30.427 31.823 -0.600 0.000 0.662 306 V HN 0.587 nan 8.190 nan 0.000 0.455 307 K N 0.715 120.919 120.400 -0.327 0.000 2.063 307 K HA -0.229 4.074 4.320 -0.028 0.000 0.208 307 K C 2.485 178.960 176.600 -0.208 0.000 1.048 307 K CA 1.992 58.121 56.287 -0.263 0.000 0.928 307 K CB -0.383 32.014 32.500 -0.172 0.000 0.713 307 K HN 0.562 nan 8.250 nan 0.000 0.442 308 S N 0.273 115.885 115.700 -0.147 0.000 2.387 308 S HA -0.038 4.415 4.470 -0.028 0.000 0.226 308 S C 1.898 176.469 174.600 -0.048 0.000 1.026 308 S CA 0.841 58.993 58.200 -0.080 0.000 0.972 308 S CB -0.208 62.966 63.200 -0.044 0.000 0.814 308 S HN 0.365 nan 8.310 nan 0.000 0.477 309 I N 1.042 121.583 120.570 -0.049 0.000 2.394 309 I HA -0.114 4.039 4.170 -0.028 0.000 0.251 309 I C 2.571 178.721 176.117 0.055 0.000 1.136 309 I CA 1.000 62.364 61.300 0.105 0.000 1.425 309 I CB -0.201 37.952 38.000 0.255 0.000 1.079 309 I HN 0.237 nan 8.210 nan 0.000 0.425 310 K N 0.930 121.158 120.400 -0.286 0.000 2.026 310 K HA -0.126 4.178 4.320 -0.028 0.000 0.208 310 K C 2.310 178.861 176.600 -0.082 0.000 1.048 310 K CA 1.533 57.630 56.287 -0.316 0.000 0.929 310 K CB -0.245 31.910 32.500 -0.576 0.000 0.713 310 K HN 0.297 nan 8.250 nan 0.000 0.439 311 A N 1.312 124.075 122.820 -0.095 0.000 1.933 311 A HA -0.101 4.202 4.320 -0.028 0.000 0.218 311 A C 2.305 179.875 177.584 -0.023 0.000 1.175 311 A CA 1.813 53.816 52.037 -0.056 0.000 0.628 311 A CB -0.571 18.393 19.000 -0.060 0.000 0.814 311 A HN 0.349 nan 8.150 nan 0.000 0.444 312 A N 0.010 122.833 122.820 0.005 0.000 1.969 312 A HA 0.020 4.323 4.320 -0.028 0.000 0.218 312 A C 2.051 179.627 177.584 -0.013 0.000 1.169 312 A CA 1.834 53.881 52.037 0.018 0.000 0.635 312 A CB -0.570 18.472 19.000 0.070 0.000 0.810 312 A HN 1.054 nan 8.150 nan 0.000 0.445 313 S N -0.232 115.464 115.700 -0.008 0.000 2.537 313 S HA 0.172 4.625 4.470 -0.028 0.000 0.246 313 S C 1.136 175.720 174.600 -0.027 0.000 1.036 313 S CA 0.471 58.619 58.200 -0.088 0.000 1.041 313 S CB -0.327 62.742 63.200 -0.218 0.000 0.799 313 S HN 0.642 nan 8.310 nan 0.000 0.456 314 S N 1.555 117.235 115.700 -0.033 0.000 2.447 314 S HA -0.166 4.287 4.470 -0.028 0.000 0.233 314 S C 2.007 176.560 174.600 -0.080 0.000 1.006 314 S CA 1.240 59.412 58.200 -0.047 0.000 0.957 314 S CB -1.499 61.674 63.200 -0.044 0.000 0.773 314 S HN 0.772 nan 8.310 nan 0.000 0.507 315 T N 0.171 114.676 114.554 -0.081 0.000 2.737 315 T HA -0.090 4.243 4.350 -0.028 0.000 0.269 315 T C 0.642 175.274 174.700 -0.113 0.000 1.040 315 T CA 1.118 63.169 62.100 -0.081 0.000 1.142 315 T CB -0.514 68.313 68.868 -0.068 0.000 0.861 315 T HN 0.613 nan 8.240 nan 0.000 0.456 316 E N 0.261 120.356 120.200 -0.176 0.000 2.232 316 E HA 0.562 4.896 4.350 -0.028 0.000 0.264 316 E C -0.652 175.639 176.600 -0.517 0.000 0.973 316 E CA -1.048 55.161 56.400 -0.317 0.000 0.849 316 E CB 1.176 30.689 29.700 -0.312 0.000 1.198 316 E HN 0.016 nan 8.360 nan 0.000 0.407 317 K N 1.575 121.606 120.400 -0.615 0.000 2.397 317 K HA 0.471 4.774 4.320 -0.028 0.000 0.253 317 K C -1.208 175.019 176.600 -0.622 0.000 0.932 317 K CA -0.459 55.536 56.287 -0.487 0.000 0.795 317 K CB 1.202 33.589 32.500 -0.189 0.000 1.159 317 K HN 0.381 nan 8.250 nan 0.000 0.424 318 F N 2.214 122.229 119.950 0.107 0.000 2.579 318 F HA 0.471 4.982 4.527 -0.026 0.000 0.324 318 F C -1.580 174.281 175.800 0.101 0.000 1.058 318 F CA -2.069 55.911 58.000 -0.035 0.000 0.944 318 F CB 1.070 39.899 39.000 -0.285 0.000 1.245 318 F HN 0.319 nan 8.300 nan 0.000 0.477 319 P HA 0.096 nan 4.420 nan 0.000 0.272 319 P C -0.111 177.374 177.300 0.308 0.000 1.230 319 P CA -0.159 63.066 63.100 0.208 0.000 0.788 319 P CB 0.983 32.756 31.700 0.123 0.000 0.949 320 D N 1.424 121.996 120.400 0.286 0.000 2.182 320 D HA -0.114 4.510 4.640 -0.028 0.000 0.201 320 D C 2.103 178.569 176.300 0.278 0.000 0.986 320 D CA 1.722 55.922 54.000 0.333 0.000 0.847 320 D CB -0.610 40.324 40.800 0.224 0.000 0.942 320 D HN 0.625 nan 8.370 nan 0.000 0.467 321 G N 0.451 109.371 108.800 0.200 0.000 2.442 321 G HA2 -0.300 3.643 3.960 -0.028 0.000 0.219 321 G HA3 -0.300 3.643 3.960 -0.028 0.000 0.219 321 G C 1.438 176.436 174.900 0.162 0.000 1.141 321 G CA 0.436 45.632 45.100 0.160 0.000 0.763 321 G HN 0.253 nan 8.290 nan 0.000 0.554 322 F N 0.518 120.452 119.950 -0.026 0.000 2.075 322 F HA -0.020 4.489 4.527 -0.030 0.000 0.297 322 F C 2.306 178.009 175.800 -0.161 0.000 1.113 322 F CA 1.176 59.062 58.000 -0.189 0.000 1.218 322 F CB -0.541 38.181 39.000 -0.463 0.000 0.984 322 F HN 0.236 nan 8.300 nan 0.000 0.472 323 W N 0.504 121.691 121.300 -0.187 0.000 2.421 323 W HA -0.048 4.596 4.660 -0.026 0.000 0.270 323 W C 1.760 178.315 176.519 0.060 0.000 1.233 323 W CA 0.446 57.585 57.345 -0.344 0.000 1.226 323 W CB -0.517 28.846 29.460 -0.162 0.000 1.121 323 W HN 0.003 nan 8.180 nan 0.000 0.579 324 L N 0.382 121.776 121.223 0.285 0.000 2.612 324 L HA 0.282 4.605 4.340 -0.028 0.000 0.230 324 L C 2.006 178.995 176.870 0.198 0.000 1.140 324 L CA 0.649 55.655 54.840 0.277 0.000 0.896 324 L CB -0.830 41.352 42.059 0.204 0.000 1.065 324 L HN 0.254 nan 8.230 nan 0.000 0.447 325 G N -0.158 108.748 108.800 0.176 0.000 2.212 325 G HA2 -0.335 3.608 3.960 -0.028 0.000 0.266 325 G HA3 -0.335 3.608 3.960 -0.028 0.000 0.266 325 G C 0.888 175.839 174.900 0.085 0.000 0.978 325 G CA 0.820 45.993 45.100 0.122 0.000 0.632 325 G HN 0.456 nan 8.290 nan 0.000 0.537 326 E N -0.272 119.981 120.200 0.088 0.000 2.079 326 E HA 0.116 4.449 4.350 -0.028 0.000 0.191 326 E C 1.384 178.034 176.600 0.082 0.000 0.961 326 E CA 0.388 56.834 56.400 0.076 0.000 0.823 326 E CB 0.047 29.790 29.700 0.071 0.000 0.789 326 E HN 0.620 nan 8.360 nan 0.000 0.459 327 Q N 1.592 121.451 119.800 0.098 0.000 2.327 327 Q HA 0.207 4.530 4.340 -0.028 0.000 0.254 327 Q C -0.652 175.431 176.000 0.138 0.000 0.952 327 Q CA -0.713 55.148 55.803 0.098 0.000 0.884 327 Q CB 0.645 29.440 28.738 0.096 0.000 1.224 327 Q HN 0.028 nan 8.270 nan 0.000 0.422 328 L N 1.307 122.582 121.223 0.086 0.000 2.416 328 L HA 0.768 5.091 4.340 -0.028 0.000 0.262 328 L C -0.785 176.066 176.870 -0.032 0.000 1.093 328 L CA -0.700 54.187 54.840 0.077 0.000 0.801 328 L CB 1.040 43.112 42.059 0.023 0.000 1.191 328 L HN 0.380 nan 8.230 nan 0.000 0.459 329 V N -0.178 119.648 119.914 -0.147 0.000 2.686 329 V HA 0.603 4.706 4.120 -0.028 0.000 0.306 329 V C -0.627 175.207 176.094 -0.433 0.000 1.065 329 V CA -0.280 61.748 62.300 -0.454 0.000 0.894 329 V CB 1.811 33.003 31.823 -1.053 0.000 1.004 329 V HN 1.135 nan 8.190 nan 0.000 0.424 330 C N 3.513 122.510 119.300 -0.505 0.000 2.848 330 C HA 0.774 5.217 4.460 -0.028 0.000 0.317 330 C C -0.802 173.885 174.990 -0.504 0.000 1.260 330 C CA -0.993 57.815 59.018 -0.349 0.000 1.656 330 C CB 1.942 29.566 27.740 -0.193 0.000 2.174 330 C HN 0.865 nan 8.230 nan 0.000 0.479 331 W N -0.049 121.228 121.300 -0.038 0.000 3.029 331 W HA 0.411 5.053 4.660 -0.030 0.000 0.339 331 W C -0.486 176.014 176.519 -0.032 0.000 1.198 331 W CA -0.438 56.892 57.345 -0.024 0.000 1.148 331 W CB 1.138 30.585 29.460 -0.021 0.000 1.451 331 W HN 0.704 nan 8.180 nan 0.000 0.564 332 Q N 0.762 120.698 119.800 0.226 0.000 2.474 332 Q HA 0.309 4.632 4.340 -0.028 0.000 0.256 332 Q C 0.327 176.396 176.000 0.115 0.000 1.048 332 Q CA -0.001 55.873 55.803 0.119 0.000 0.922 332 Q CB 0.585 29.377 28.738 0.090 0.000 1.288 332 Q HN 0.389 nan 8.270 nan 0.000 0.484 333 A N 1.139 124.002 122.820 0.071 0.000 2.545 333 A HA 0.360 4.664 4.320 -0.028 0.000 0.253 333 A C 1.207 178.829 177.584 0.063 0.000 1.074 333 A CA 0.668 52.742 52.037 0.063 0.000 0.760 333 A CB -0.898 18.127 19.000 0.042 0.000 1.005 333 A HN 0.990 nan 8.150 nan 0.000 0.506 334 G N 1.898 110.741 108.800 0.072 0.000 2.205 334 G HA2 -0.293 3.651 3.960 -0.028 0.000 0.261 334 G HA3 -0.293 3.651 3.960 -0.028 0.000 0.261 334 G C 0.852 175.764 174.900 0.020 0.000 0.980 334 G CA 1.324 46.463 45.100 0.064 0.000 0.632 334 G HN 1.983 nan 8.290 nan 0.000 0.533 335 T N -0.966 113.587 114.554 -0.003 0.000 3.163 335 T HA 0.396 4.729 4.350 -0.028 0.000 0.252 335 T C 0.897 175.410 174.700 -0.310 0.000 1.056 335 T CA 0.849 62.906 62.100 -0.071 0.000 0.947 335 T CB 0.227 69.107 68.868 0.019 0.000 1.016 335 T HN 0.375 nan 8.240 nan 0.000 0.554 336 T N 5.946 120.243 114.554 -0.428 0.000 2.831 336 T HA 0.179 4.512 4.350 -0.028 0.000 0.291 336 T C -2.280 171.771 174.700 -1.081 0.000 0.981 336 T CA -0.607 60.860 62.100 -1.055 0.000 1.174 336 T CB 0.558 68.750 68.868 -1.126 0.000 0.929 336 T HN 0.249 nan 8.240 nan 0.000 0.532 337 P HA 0.176 nan 4.420 nan 0.000 0.238 337 P C 0.013 177.106 177.300 -0.344 0.000 1.794 337 P CA -0.450 62.311 63.100 -0.566 0.000 1.088 337 P CB -0.110 31.334 31.700 -0.428 0.000 1.923 338 W N 2.383 123.599 121.300 -0.140 0.000 2.374 338 W HA -0.205 4.438 4.660 -0.029 0.000 0.288 338 W C 1.990 178.536 176.519 0.045 0.000 1.218 338 W CA 1.082 58.401 57.345 -0.043 0.000 1.245 338 W CB -1.009 28.383 29.460 -0.112 0.000 1.126 338 W HN 0.313 nan 8.180 nan 0.000 0.545 339 N N 1.544 120.362 118.700 0.196 0.000 2.443 339 N HA -0.182 4.541 4.740 -0.028 0.000 0.184 339 N C 1.450 176.991 175.510 0.052 0.000 1.037 339 N CA 1.786 54.895 53.050 0.099 0.000 0.896 339 N CB -0.990 37.502 38.487 0.008 0.000 0.959 339 N HN 0.406 nan 8.380 nan 0.000 0.442 340 I N -3.887 116.686 120.570 0.004 0.000 3.030 340 I HA 0.228 4.381 4.170 -0.028 0.000 0.270 340 I C -0.365 175.687 176.117 -0.108 0.000 1.211 340 I CA -0.125 61.110 61.300 -0.108 0.000 1.479 340 I CB -0.187 37.674 38.000 -0.232 0.000 1.105 340 I HN -0.185 nan 8.210 nan 0.000 0.447 341 F N 4.139 124.197 119.950 0.179 0.000 2.412 341 F HA 0.482 4.994 4.527 -0.025 0.000 0.348 341 F C -1.940 174.021 175.800 0.267 0.000 1.102 341 F CA -2.546 55.627 58.000 0.288 0.000 1.196 341 F CB 0.160 39.343 39.000 0.305 0.000 1.144 341 F HN -0.074 nan 8.300 nan 0.000 0.541 342 P HA 0.250 nan 4.420 nan 0.000 0.278 342 P C -0.876 176.650 177.300 0.376 0.000 1.266 342 P CA -0.390 62.904 63.100 0.323 0.000 0.807 342 P CB 1.503 33.347 31.700 0.240 0.000 1.094 343 V N -1.148 118.912 119.914 0.244 0.000 2.686 343 V HA 0.517 4.621 4.120 -0.028 0.000 0.295 343 V C 0.025 176.227 176.094 0.179 0.000 1.057 343 V CA -0.600 61.834 62.300 0.224 0.000 1.012 343 V CB 0.396 32.301 31.823 0.136 0.000 1.006 343 V HN 0.278 nan 8.190 nan 0.000 0.477 344 I N 3.135 123.805 120.570 0.168 0.000 2.433 344 I HA 0.484 4.637 4.170 -0.028 0.000 0.292 344 I C 0.035 176.165 176.117 0.022 0.000 1.001 344 I CA -0.144 61.198 61.300 0.069 0.000 1.119 344 I CB 2.024 40.041 38.000 0.030 0.000 1.289 344 I HN 0.692 nan 8.210 nan 0.000 0.438 345 S N 7.006 122.689 115.700 -0.029 0.000 2.498 345 S HA 0.596 5.049 4.470 -0.028 0.000 0.317 345 S C -0.435 174.080 174.600 -0.141 0.000 1.090 345 S CA -0.608 57.522 58.200 -0.117 0.000 1.089 345 S CB 0.989 64.103 63.200 -0.143 0.000 0.997 345 S HN 0.342 nan 8.310 nan 0.000 0.470 346 L N 3.849 124.925 121.223 -0.244 0.000 2.272 346 L HA 0.476 4.799 4.340 -0.028 0.000 0.289 346 L C -1.189 175.450 176.870 -0.385 0.000 1.032 346 L CA -0.765 53.916 54.840 -0.265 0.000 0.810 346 L CB 0.389 42.275 42.059 -0.289 0.000 1.205 346 L HN 0.587 nan 8.230 nan 0.000 0.422 347 Y N 4.093 124.137 120.300 -0.426 0.000 2.350 347 Y HA 0.457 4.991 4.550 -0.027 0.000 0.340 347 Y C 0.123 175.732 175.900 -0.484 0.000 1.006 347 Y CA -0.378 57.446 58.100 -0.461 0.000 1.166 347 Y CB 0.957 39.207 38.460 -0.350 0.000 1.168 347 Y HN 0.388 nan 8.280 nan 0.000 0.502 348 L N 4.098 124.936 121.223 -0.641 0.000 2.334 348 L HA 0.453 4.776 4.340 -0.028 0.000 0.275 348 L C 0.281 176.929 176.870 -0.370 0.000 1.036 348 L CA -0.906 53.594 54.840 -0.566 0.000 0.807 348 L CB 1.325 42.884 42.059 -0.833 0.000 1.231 348 L HN 0.594 nan 8.230 nan 0.000 0.438 349 M N 1.500 121.035 119.600 -0.108 0.000 2.251 349 M HA 0.131 4.594 4.480 -0.028 0.000 0.343 349 M C 0.560 176.959 176.300 0.164 0.000 1.245 349 M CA 0.296 55.619 55.300 0.038 0.000 1.061 349 M CB 0.593 33.237 32.600 0.073 0.000 1.723 349 M HN 0.746 nan 8.290 nan 0.000 0.449 350 G N 3.287 112.230 108.800 0.238 0.000 2.588 350 G HA2 0.179 4.122 3.960 -0.028 0.000 0.281 350 G HA3 0.179 4.122 3.960 -0.028 0.000 0.281 350 G C 0.158 175.223 174.900 0.275 0.000 1.236 350 G CA -0.436 44.890 45.100 0.376 0.000 0.969 350 G HN 0.910 nan 8.290 nan 0.000 0.504 351 E N -1.490 118.873 120.200 0.272 0.000 2.204 351 E HA -0.045 4.288 4.350 -0.028 0.000 0.194 351 E C 0.539 177.219 176.600 0.134 0.000 0.989 351 E CA 0.399 56.904 56.400 0.174 0.000 0.824 351 E CB 0.122 29.901 29.700 0.131 0.000 0.756 351 E HN 0.094 nan 8.360 nan 0.000 0.477 352 V N 2.083 122.088 119.914 0.152 0.000 2.481 352 V HA 0.068 4.172 4.120 -0.028 0.000 0.286 352 V C 0.314 176.476 176.094 0.113 0.000 1.042 352 V CA -0.500 61.870 62.300 0.117 0.000 0.928 352 V CB 1.635 33.528 31.823 0.117 0.000 0.986 352 V HN 0.064 nan 8.190 nan 0.000 0.462 353 T N 5.665 120.270 114.554 0.085 0.000 2.934 353 T HA 0.070 4.403 4.350 -0.028 0.000 0.306 353 T C 0.950 175.695 174.700 0.076 0.000 1.042 353 T CA 0.470 62.614 62.100 0.074 0.000 1.145 353 T CB -0.150 68.752 68.868 0.055 0.000 0.982 353 T HN 0.912 nan 8.240 nan 0.000 0.544 354 N N 0.294 119.039 118.700 0.075 0.000 2.984 354 N HA -0.150 4.573 4.740 -0.028 0.000 0.227 354 N C -0.132 175.434 175.510 0.093 0.000 0.903 354 N CA 0.980 54.074 53.050 0.072 0.000 0.995 354 N CB -0.664 37.858 38.487 0.058 0.000 1.065 354 N HN 0.700 nan 8.380 nan 0.000 0.585 355 Q N 0.406 120.278 119.800 0.121 0.000 2.297 355 Q HA 0.708 5.031 4.340 -0.028 0.000 0.268 355 Q C 0.026 176.132 176.000 0.176 0.000 1.045 355 Q CA -0.466 55.431 55.803 0.156 0.000 0.861 355 Q CB 2.233 31.087 28.738 0.195 0.000 1.344 355 Q HN 0.334 nan 8.270 nan 0.000 0.452 356 S N 0.216 116.036 115.700 0.199 0.000 2.625 356 S HA 0.818 5.271 4.470 -0.028 0.000 0.271 356 S C -1.239 173.478 174.600 0.195 0.000 1.161 356 S CA -0.873 57.433 58.200 0.177 0.000 0.820 356 S CB 1.144 64.431 63.200 0.146 0.000 1.137 356 S HN 0.584 nan 8.310 nan 0.000 0.470 357 F N -0.920 118.993 119.950 -0.062 0.000 2.613 357 F HA 0.883 5.393 4.527 -0.029 0.000 0.314 357 F C -0.648 174.917 175.800 -0.392 0.000 1.075 357 F CA -1.194 56.618 58.000 -0.313 0.000 0.945 357 F CB 1.508 40.090 39.000 -0.695 0.000 1.310 357 F HN 0.963 nan 8.300 nan 0.000 0.467 358 R N 2.942 123.155 120.500 -0.478 0.000 2.711 358 R HA 0.840 5.163 4.340 -0.028 0.000 0.284 358 R C -1.387 174.640 176.300 -0.456 0.000 0.968 358 R CA -0.903 54.701 56.100 -0.827 0.000 0.924 358 R CB 2.358 31.766 30.300 -1.487 0.000 1.162 358 R HN 1.006 nan 8.270 nan 0.000 0.465 359 I N -0.549 119.716 120.570 -0.509 0.000 2.406 359 I HA 0.458 4.611 4.170 -0.028 0.000 0.290 359 I C -1.044 174.964 176.117 -0.182 0.000 0.999 359 I CA -0.716 60.353 61.300 -0.386 0.000 1.124 359 I CB 2.440 39.938 38.000 -0.837 0.000 1.289 359 I HN 0.487 nan 8.210 nan 0.000 0.441 360 T N 7.237 121.831 114.554 0.067 0.000 2.794 360 T HA 0.638 4.971 4.350 -0.028 0.000 0.280 360 T C -0.227 174.616 174.700 0.237 0.000 0.987 360 T CA -0.213 61.940 62.100 0.089 0.000 0.993 360 T CB 1.358 70.253 68.868 0.045 0.000 0.939 360 T HN 0.419 nan 8.240 nan 0.000 0.449 361 I N 3.488 124.169 120.570 0.185 0.000 2.404 361 I HA 0.413 4.566 4.170 -0.028 0.000 0.293 361 I C -0.150 176.070 176.117 0.172 0.000 0.992 361 I CA -0.618 60.803 61.300 0.202 0.000 1.149 361 I CB 1.295 39.436 38.000 0.234 0.000 1.315 361 I HN 0.371 nan 8.210 nan 0.000 0.446 362 L N 7.202 128.457 121.223 0.053 0.000 2.416 362 L HA 0.436 4.759 4.340 -0.028 0.000 0.262 362 L C -1.275 175.456 176.870 -0.232 0.000 1.093 362 L CA -1.562 53.255 54.840 -0.040 0.000 0.801 362 L CB 0.717 42.678 42.059 -0.163 0.000 1.191 362 L HN 0.398 nan 8.230 nan 0.000 0.459 363 P HA -0.163 nan 4.420 nan 0.000 0.222 363 P C 0.916 177.786 177.300 -0.717 0.000 1.147 363 P CA 1.119 63.617 63.100 -1.003 0.000 0.790 363 P CB 0.278 31.790 31.700 -0.313 0.000 0.780 364 Q N -0.335 118.994 119.800 -0.784 0.000 2.291 364 Q HA -0.141 4.182 4.340 -0.028 0.000 0.206 364 Q C 2.377 178.111 176.000 -0.444 0.000 0.976 364 Q CA 1.430 56.654 55.803 -0.964 0.000 0.875 364 Q CB -0.483 27.634 28.738 -1.036 0.000 0.927 364 Q HN 0.448 nan 8.270 nan 0.000 0.450 365 Q N -1.322 118.288 119.800 -0.316 0.000 2.134 365 Q HA -0.072 4.251 4.340 -0.028 0.000 0.195 365 Q C 1.317 177.305 176.000 -0.021 0.000 0.958 365 Q CA 1.005 56.738 55.803 -0.117 0.000 0.840 365 Q CB 0.140 28.860 28.738 -0.030 0.000 0.918 365 Q HN 0.665 nan 8.270 nan 0.000 0.467 366 Y N -1.258 119.026 120.300 -0.027 0.000 2.490 366 Y HA 0.324 4.858 4.550 -0.027 0.000 0.281 366 Y C 0.144 176.026 175.900 -0.030 0.000 1.174 366 Y CA -0.105 57.967 58.100 -0.047 0.000 1.295 366 Y CB 0.012 38.434 38.460 -0.063 0.000 1.062 366 Y HN -0.158 nan 8.280 nan 0.000 0.522 367 L N 3.221 124.410 121.223 -0.057 0.000 2.297 367 L HA 0.419 4.742 4.340 -0.028 0.000 0.277 367 L C 0.024 176.998 176.870 0.174 0.000 1.040 367 L CA -0.498 54.369 54.840 0.044 0.000 0.867 367 L CB 0.963 42.883 42.059 -0.230 0.000 1.244 367 L HN 0.105 nan 8.230 nan 0.000 0.433 368 R N 5.566 126.203 120.500 0.228 0.000 2.298 368 R HA 0.337 4.660 4.340 -0.028 0.000 0.310 368 R C -2.308 174.184 176.300 0.320 0.000 1.068 368 R CA -1.400 54.838 56.100 0.229 0.000 0.957 368 R CB 1.050 31.433 30.300 0.137 0.000 1.003 368 R HN 0.227 nan 8.270 nan 0.000 0.454 369 P HA 0.047 nan 4.420 nan 0.000 0.275 369 P C -0.816 176.502 177.300 0.031 0.000 1.228 369 P CA -0.176 62.998 63.100 0.123 0.000 0.786 369 P CB 1.320 33.085 31.700 0.108 0.000 0.927 370 V N -0.596 119.289 119.914 -0.047 0.000 3.156 370 V HA 0.538 4.642 4.120 -0.028 0.000 0.310 370 V C -0.267 175.791 176.094 -0.061 0.000 1.234 370 V CA -1.484 60.797 62.300 -0.032 0.000 1.065 370 V CB 0.994 32.812 31.823 -0.007 0.000 1.088 370 V HN 0.309 nan 8.190 nan 0.000 0.451 371 E N 0.960 121.134 120.200 -0.043 0.000 2.452 371 E HA 0.349 4.682 4.350 -0.028 0.000 0.261 371 E C -0.300 176.267 176.600 -0.055 0.000 0.987 371 E CA 0.882 57.255 56.400 -0.045 0.000 0.926 371 E CB -0.229 29.451 29.700 -0.035 0.000 0.934 371 E HN 0.873 nan 8.360 nan 0.000 0.452 380 C N 2.319 121.341 119.300 -0.463 0.000 2.382 380 C HA 0.763 5.206 4.460 -0.028 0.000 0.327 380 C C -0.587 174.065 174.990 -0.563 0.000 1.250 380 C CA -0.569 58.214 59.018 -0.392 0.000 1.707 380 C CB -0.009 27.616 27.740 -0.193 0.000 2.272 380 C HN 0.466 nan 8.230 nan 0.000 0.506 381 Y N 0.490 120.813 120.300 0.038 0.000 2.553 381 Y HA 0.563 5.095 4.550 -0.030 0.000 0.347 381 Y C 0.115 176.102 175.900 0.144 0.000 1.019 381 Y CA -0.939 57.219 58.100 0.096 0.000 1.032 381 Y CB 1.329 39.865 38.460 0.127 0.000 1.284 381 Y HN 0.458 nan 8.280 nan 0.000 0.466 382 K N 1.238 121.841 120.400 0.338 0.000 2.259 382 K HA 0.389 4.692 4.320 -0.028 0.000 0.249 382 K C -1.523 175.244 176.600 0.277 0.000 0.942 382 K CA -0.974 55.481 56.287 0.279 0.000 0.816 382 K CB 1.722 34.316 32.500 0.157 0.000 1.155 382 K HN 0.516 nan 8.250 nan 0.000 0.428 383 F N 2.037 121.920 119.950 -0.112 0.000 2.466 383 F HA 0.175 4.685 4.527 -0.027 0.000 0.363 383 F C 0.474 176.255 175.800 -0.031 0.000 1.109 383 F CA -0.595 57.256 58.000 -0.249 0.000 1.161 383 F CB 0.467 38.994 39.000 -0.787 0.000 1.117 383 F HN 0.615 nan 8.300 nan 0.000 0.539 384 A N 7.796 130.475 122.820 -0.234 0.000 2.640 384 A HA 0.383 4.687 4.320 -0.028 0.000 0.282 384 A C 0.144 177.538 177.584 -0.317 0.000 1.357 384 A CA -0.158 51.773 52.037 -0.177 0.000 0.946 384 A CB -1.099 17.888 19.000 -0.021 0.000 1.065 384 A HN 0.608 nan 8.150 nan 0.000 0.541 385 I N 1.068 121.228 120.570 -0.683 0.000 2.436 385 I HA 0.404 4.557 4.170 -0.028 0.000 0.289 385 I C -0.020 176.037 176.117 -0.101 0.000 1.010 385 I CA -0.364 60.666 61.300 -0.449 0.000 1.098 385 I CB 2.257 39.871 38.000 -0.644 0.000 1.266 385 I HN 0.302 nan 8.210 nan 0.000 0.434 386 S N 4.331 120.001 115.700 -0.050 0.000 2.651 386 S HA 0.462 4.915 4.470 -0.028 0.000 0.279 386 S C -0.945 173.283 174.600 -0.620 0.000 1.148 386 S CA -0.919 57.116 58.200 -0.275 0.000 0.837 386 S CB 2.034 65.124 63.200 -0.183 0.000 1.138 386 S HN 0.638 nan 8.310 nan 0.000 0.478 387 Q N 0.378 119.560 119.800 -1.030 0.000 2.299 387 Q HA 0.558 4.881 4.340 -0.028 0.000 0.246 387 Q C -0.715 175.094 176.000 -0.318 0.000 0.935 387 Q CA -0.216 55.123 55.803 -0.773 0.000 0.887 387 Q CB 1.107 29.406 28.738 -0.732 0.000 1.223 387 Q HN 0.740 nan 8.270 nan 0.000 0.439 388 S N 0.457 116.048 115.700 -0.182 0.000 2.568 388 S HA 0.440 4.893 4.470 -0.028 0.000 0.293 388 S C -0.332 174.210 174.600 -0.097 0.000 1.089 388 S CA -0.345 57.780 58.200 -0.125 0.000 0.945 388 S CB 1.467 64.604 63.200 -0.106 0.000 1.077 388 S HN 0.685 nan 8.310 nan 0.000 0.485 389 S N 0.710 116.344 115.700 -0.109 0.000 2.730 389 S HA 0.185 4.638 4.470 -0.028 0.000 0.244 389 S C 0.372 174.864 174.600 -0.179 0.000 1.022 389 S CA 0.205 58.337 58.200 -0.114 0.000 1.014 389 S CB -0.057 63.102 63.200 -0.070 0.000 0.963 389 S HN 0.848 nan 8.310 nan 0.000 0.540 390 T N -1.831 112.607 114.554 -0.193 0.000 3.571 390 T HA 0.640 4.974 4.350 -0.028 0.000 0.292 390 T C 0.751 175.296 174.700 -0.258 0.000 0.994 390 T CA -0.001 61.959 62.100 -0.233 0.000 0.996 390 T CB 0.075 68.826 68.868 -0.195 0.000 1.185 390 T HN 1.332 nan 8.240 nan 0.000 0.482 391 G N 1.147 109.798 108.800 -0.249 0.000 2.685 391 G HA2 -0.047 3.897 3.960 -0.028 0.000 0.387 391 G HA3 -0.047 3.897 3.960 -0.028 0.000 0.387 391 G C -0.465 174.370 174.900 -0.109 0.000 1.324 391 G CA -0.636 44.350 45.100 -0.189 0.000 0.878 391 G HN 0.534 nan 8.290 nan 0.000 0.527 392 T N 0.396 114.916 114.554 -0.057 0.000 2.794 392 T HA 0.486 4.819 4.350 -0.028 0.000 0.296 392 T C 0.373 175.040 174.700 -0.055 0.000 0.949 392 T CA 0.060 62.145 62.100 -0.025 0.000 1.101 392 T CB 1.227 70.105 68.868 0.016 0.000 0.905 392 T HN 1.069 nan 8.240 nan 0.000 0.516 393 V N 5.784 125.667 119.914 -0.051 0.000 2.326 393 V HA 0.304 4.407 4.120 -0.028 0.000 0.281 393 V C 0.138 176.226 176.094 -0.009 0.000 1.015 393 V CA -0.682 61.589 62.300 -0.049 0.000 0.823 393 V CB 1.128 32.909 31.823 -0.069 0.000 1.009 393 V HN 0.917 nan 8.190 nan 0.000 0.436 394 M N 4.695 124.306 119.600 0.018 0.000 2.725 394 M HA 0.345 4.808 4.480 -0.028 0.000 0.322 394 M C 1.034 177.379 176.300 0.075 0.000 1.393 394 M CA 0.183 55.511 55.300 0.047 0.000 1.452 394 M CB 0.342 32.979 32.600 0.062 0.000 1.242 394 M HN 0.771 nan 8.290 nan 0.000 0.487 395 G N 0.983 109.819 108.800 0.061 0.000 2.508 395 G HA2 0.462 4.405 3.960 -0.028 0.000 0.278 395 G HA3 0.462 4.405 3.960 -0.028 0.000 0.278 395 G C 0.895 175.855 174.900 0.099 0.000 1.389 395 G CA -0.018 45.125 45.100 0.070 0.000 1.050 395 G HN 0.710 nan 8.290 nan 0.000 0.522 396 A N -1.086 121.798 122.820 0.106 0.000 1.940 396 A HA -0.065 4.238 4.320 -0.028 0.000 0.219 396 A C 2.603 180.270 177.584 0.138 0.000 1.176 396 A CA 3.077 55.195 52.037 0.134 0.000 0.631 396 A CB -1.011 18.116 19.000 0.212 0.000 0.814 396 A HN 1.367 nan 8.150 nan 0.000 0.446 397 V N -2.172 117.815 119.914 0.121 0.000 2.594 397 V HA -0.172 3.931 4.120 -0.028 0.000 0.253 397 V C 2.041 178.218 176.094 0.140 0.000 1.069 397 V CA 1.742 64.111 62.300 0.114 0.000 1.082 397 V CB -0.823 31.055 31.823 0.092 0.000 0.680 397 V HN 0.421 nan 8.190 nan 0.000 0.469 398 I N -0.113 120.553 120.570 0.159 0.000 2.406 398 I HA -0.041 4.112 4.170 -0.028 0.000 0.249 398 I C 2.627 178.963 176.117 0.366 0.000 1.122 398 I CA 1.688 63.128 61.300 0.232 0.000 1.431 398 I CB -0.881 37.214 38.000 0.157 0.000 1.087 398 I HN 0.340 nan 8.210 nan 0.000 0.424 399 M N 0.153 119.918 119.600 0.275 0.000 2.296 399 M HA -0.106 4.358 4.480 -0.028 0.000 0.265 399 M C 0.560 177.007 176.300 0.245 0.000 1.064 399 M CA 0.861 56.336 55.300 0.293 0.000 1.109 399 M CB -0.381 32.308 32.600 0.147 0.000 1.396 399 M HN 0.117 nan 8.290 nan 0.000 0.430 400 E N 0.337 120.623 120.200 0.142 0.000 2.413 400 E HA 0.135 4.468 4.350 -0.028 0.000 0.263 400 E C 1.014 177.572 176.600 -0.069 0.000 1.015 400 E CA 0.505 56.933 56.400 0.048 0.000 0.916 400 E CB 0.308 30.041 29.700 0.056 0.000 0.947 400 E HN 0.477 nan 8.360 nan 0.000 0.440 401 G N 2.440 111.180 108.800 -0.100 0.000 2.184 401 G HA2 -0.303 3.640 3.960 -0.028 0.000 0.264 401 G HA3 -0.303 3.640 3.960 -0.028 0.000 0.264 401 G C -0.146 174.493 174.900 -0.434 0.000 0.975 401 G CA 0.066 45.020 45.100 -0.243 0.000 0.642 401 G HN 0.428 nan 8.290 nan 0.000 0.536 402 F N -1.352 118.669 119.950 0.119 0.000 2.579 402 F HA 0.680 5.191 4.527 -0.026 0.000 0.324 402 F C -0.075 175.804 175.800 0.131 0.000 1.058 402 F CA -1.615 56.465 58.000 0.133 0.000 0.944 402 F CB 1.414 40.528 39.000 0.190 0.000 1.245 402 F HN -0.013 nan 8.300 nan 0.000 0.477 403 Y N 2.271 122.657 120.300 0.144 0.000 2.335 403 Y HA 0.642 5.174 4.550 -0.030 0.000 0.339 403 Y C -1.055 174.720 175.900 -0.209 0.000 0.987 403 Y CA -1.548 56.538 58.100 -0.024 0.000 1.140 403 Y CB 0.937 39.380 38.460 -0.027 0.000 1.173 403 Y HN 0.268 nan 8.280 nan 0.000 0.486 404 V N 7.358 126.956 119.914 -0.526 0.000 2.378 404 V HA 0.362 4.466 4.120 -0.028 0.000 0.288 404 V C -0.625 174.916 176.094 -0.921 0.000 1.016 404 V CA -1.029 60.759 62.300 -0.854 0.000 0.840 404 V CB 1.271 32.639 31.823 -0.759 0.000 0.994 404 V HN 0.539 nan 8.190 nan 0.000 0.431 405 V N 5.591 124.897 119.914 -1.014 0.000 2.364 405 V HA 0.404 4.507 4.120 -0.028 0.000 0.272 405 V C -0.328 175.284 176.094 -0.804 0.000 1.036 405 V CA -0.240 61.603 62.300 -0.762 0.000 0.880 405 V CB 0.968 32.457 31.823 -0.557 0.000 0.991 405 V HN 0.719 nan 8.190 nan 0.000 0.460 406 F N 2.885 122.340 119.950 -0.825 0.000 2.425 406 F HA 0.273 4.782 4.527 -0.030 0.000 0.354 406 F C 0.809 176.279 175.800 -0.550 0.000 1.162 406 F CA -0.461 56.999 58.000 -0.898 0.000 1.250 406 F CB 0.432 38.376 39.000 -1.760 0.000 1.579 406 F HN 0.432 nan 8.300 nan 0.000 0.589 407 D N 2.796 123.097 120.400 -0.165 0.000 2.551 407 D HA 0.094 4.718 4.640 -0.028 0.000 0.223 407 D C 1.408 177.744 176.300 0.060 0.000 1.144 407 D CA 0.111 54.087 54.000 -0.040 0.000 1.025 407 D CB 0.255 41.034 40.800 -0.035 0.000 1.085 407 D HN 0.425 nan 8.370 nan 0.000 0.506 408 R N 1.586 122.163 120.500 0.128 0.000 2.096 408 R HA -0.086 4.237 4.340 -0.028 0.000 0.235 408 R C 2.139 178.562 176.300 0.204 0.000 1.127 408 R CA 1.371 57.633 56.100 0.270 0.000 0.968 408 R CB -0.055 30.448 30.300 0.339 0.000 0.861 408 R HN 0.363 nan 8.270 nan 0.000 0.440 409 A N 1.200 124.108 122.820 0.147 0.000 1.908 409 A HA -0.165 4.138 4.320 -0.028 0.000 0.218 409 A C 1.718 179.336 177.584 0.056 0.000 1.181 409 A CA 1.380 53.478 52.037 0.101 0.000 0.627 409 A CB -0.209 18.838 19.000 0.078 0.000 0.818 409 A HN 0.225 nan 8.150 nan 0.000 0.445 410 R N -1.152 119.363 120.500 0.024 0.000 2.507 410 R HA 0.200 4.523 4.340 -0.028 0.000 0.298 410 R C -0.612 175.690 176.300 0.002 0.000 0.999 410 R CA -0.169 55.919 56.100 -0.020 0.000 1.082 410 R CB 0.141 30.379 30.300 -0.103 0.000 1.246 410 R HN 0.419 nan 8.270 nan 0.000 0.553 411 K N 1.960 122.400 120.400 0.066 0.000 3.730 411 K HA -0.258 4.045 4.320 -0.028 0.000 0.276 411 K C -0.686 175.974 176.600 0.099 0.000 0.904 411 K CA 0.976 57.325 56.287 0.104 0.000 0.741 411 K CB -1.146 31.395 32.500 0.067 0.000 1.542 411 K HN 0.494 nan 8.250 nan 0.000 0.446 412 R N -0.686 119.875 120.500 0.101 0.000 2.690 412 R HA 0.607 4.930 4.340 -0.028 0.000 0.269 412 R C -1.253 175.106 176.300 0.099 0.000 1.037 412 R CA -1.144 55.027 56.100 0.118 0.000 0.877 412 R CB 1.216 31.554 30.300 0.064 0.000 1.255 412 R HN 0.076 nan 8.270 nan 0.000 0.467 413 I N 1.304 121.935 120.570 0.102 0.000 2.436 413 I HA 0.457 4.610 4.170 -0.028 0.000 0.289 413 I C 0.163 176.196 176.117 -0.141 0.000 1.010 413 I CA -0.868 60.319 61.300 -0.189 0.000 1.098 413 I CB 2.261 40.070 38.000 -0.318 0.000 1.266 413 I HN 0.865 nan 8.210 nan 0.000 0.434 414 G N 5.271 113.775 108.800 -0.493 0.000 2.389 414 G HA2 0.714 4.657 3.960 -0.028 0.000 0.317 414 G HA3 0.714 4.657 3.960 -0.028 0.000 0.317 414 G C -1.286 173.103 174.900 -0.851 0.000 1.137 414 G CA -0.202 44.370 45.100 -0.880 0.000 0.870 414 G HN 0.334 nan 8.290 nan 0.000 0.496 415 F N 0.281 119.888 119.950 -0.571 0.000 2.556 415 F HA 0.729 5.240 4.527 -0.028 0.000 0.314 415 F C 0.363 175.983 175.800 -0.300 0.000 1.106 415 F CA -0.551 57.227 58.000 -0.371 0.000 0.911 415 F CB 2.752 41.599 39.000 -0.255 0.000 1.190 415 F HN 0.730 nan 8.300 nan 0.000 0.448 416 A N 1.514 124.349 122.820 0.025 0.000 2.572 416 A HA 0.751 5.054 4.320 -0.028 0.000 0.295 416 A C -1.457 176.321 177.584 0.324 0.000 1.072 416 A CA -0.842 51.248 52.037 0.089 0.000 0.691 416 A CB 1.147 20.014 19.000 -0.221 0.000 1.291 416 A HN 0.459 nan 8.150 nan 0.000 0.404 417 V N 1.657 121.745 119.914 0.290 0.000 2.599 417 V HA 0.270 4.373 4.120 -0.028 0.000 0.300 417 V C 1.189 177.357 176.094 0.123 0.000 1.034 417 V CA 0.454 62.859 62.300 0.175 0.000 1.115 417 V CB 1.111 32.926 31.823 -0.013 0.000 0.934 417 V HN 0.932 nan 8.190 nan 0.000 0.485 418 S N 3.740 119.479 115.700 0.065 0.000 2.601 418 S HA 0.471 4.924 4.470 -0.028 0.000 0.271 418 S C 1.270 175.913 174.600 0.071 0.000 1.305 418 S CA -0.082 58.175 58.200 0.094 0.000 1.022 418 S CB 1.462 64.716 63.200 0.091 0.000 0.940 418 S HN 0.967 nan 8.310 nan 0.000 0.525 419 A N 2.005 124.860 122.820 0.058 0.000 2.119 419 A HA -0.008 4.295 4.320 -0.028 0.000 0.217 419 A C 1.829 179.494 177.584 0.135 0.000 1.153 419 A CA 1.185 53.266 52.037 0.074 0.000 0.692 419 A CB -1.090 17.905 19.000 -0.008 0.000 0.799 419 A HN 1.190 nan 8.150 nan 0.000 0.458 420 c N 0.041 118.705 118.600 0.107 0.000 2.563 420 c HA 0.417 4.970 4.570 -0.028 0.000 0.307 420 c C 0.897 175.019 174.090 0.053 0.000 1.371 420 c CA -0.573 55.792 56.329 0.060 0.000 1.772 420 c CB -2.188 40.338 42.510 0.026 0.000 2.283 420 c HN 0.642 nan 8.230 nan 0.000 0.570 421 H N -0.162 118.877 119.070 -0.051 0.000 2.660 421 H HA 0.416 4.955 4.556 -0.029 0.000 0.374 421 H C -0.569 174.726 175.328 -0.055 0.000 1.291 421 H CA -0.331 55.656 56.048 -0.103 0.000 1.437 421 H CB 0.446 30.127 29.762 -0.136 0.000 1.509 421 H HN 0.145 nan 8.280 nan 0.000 0.614 422 V N 4.401 124.146 119.914 -0.281 0.000 2.372 422 V HA -0.029 4.074 4.120 -0.028 0.000 0.261 422 V C 1.672 177.495 176.094 -0.452 0.000 1.055 422 V CA -0.341 61.728 62.300 -0.385 0.000 0.930 422 V CB -0.275 31.306 31.823 -0.402 0.000 1.031 422 V HN 0.889 nan 8.190 nan 0.000 0.479 423 H N 3.013 121.772 119.070 -0.518 0.000 2.274 423 H HA -0.094 4.443 4.556 -0.031 0.000 0.296 423 H C 0.840 176.064 175.328 -0.172 0.000 1.061 423 H CA 1.087 56.933 56.048 -0.335 0.000 1.226 423 H CB -0.402 29.206 29.762 -0.257 0.000 1.370 423 H HN 0.720 nan 8.280 nan 0.000 0.507 424 D N 0.316 120.426 120.400 -0.484 0.000 10.847 424 D HA -0.197 4.426 4.640 -0.028 0.000 0.350 424 D C 0.844 177.110 176.300 -0.058 0.000 3.129 424 D CA 1.008 54.852 54.000 -0.261 0.000 2.659 424 D CB 0.041 40.705 40.800 -0.226 0.000 1.194 424 D HN 0.614 nan 8.370 nan 0.000 0.939 425 E N 1.126 121.311 120.200 -0.024 0.000 2.072 425 E HA -0.083 4.250 4.350 -0.028 0.000 0.190 425 E C 1.568 177.975 176.600 -0.323 0.000 0.982 425 E CA 1.379 57.676 56.400 -0.171 0.000 0.803 425 E CB 0.050 29.621 29.700 -0.215 0.000 0.755 425 E HN 0.455 nan 8.360 nan 0.000 0.453 426 F N -0.609 119.351 119.950 0.016 0.000 2.592 426 F HA 0.338 4.848 4.527 -0.028 0.000 0.280 426 F C 0.899 176.713 175.800 0.025 0.000 1.083 426 F CA -0.185 57.829 58.000 0.025 0.000 1.365 426 F CB 0.502 39.519 39.000 0.027 0.000 1.100 426 F HN -0.329 nan 8.300 nan 0.000 0.633 427 R N -0.473 120.142 120.500 0.192 0.000 2.787 427 R HA 0.649 4.972 4.340 -0.028 0.000 0.271 427 R C -0.658 175.679 176.300 0.061 0.000 0.993 427 R CA -0.487 55.681 56.100 0.114 0.000 0.993 427 R CB 1.932 32.291 30.300 0.098 0.000 1.155 427 R HN -0.136 nan 8.270 nan 0.000 0.486 428 T N -0.360 114.235 114.554 0.068 0.000 2.894 428 T HA 0.543 4.876 4.350 -0.028 0.000 0.309 428 T C -1.219 173.525 174.700 0.073 0.000 1.208 428 T CA -0.530 61.620 62.100 0.083 0.000 1.016 428 T CB 1.489 70.440 68.868 0.138 0.000 1.192 428 T HN 0.668 nan 8.240 nan 0.000 0.491 429 A N 2.025 124.883 122.820 0.064 0.000 2.477 429 A HA 0.727 5.030 4.320 -0.028 0.000 0.246 429 A C 0.460 178.088 177.584 0.073 0.000 1.078 429 A CA 0.251 52.296 52.037 0.014 0.000 0.770 429 A CB -0.424 18.452 19.000 -0.207 0.000 1.011 429 A HN 1.445 nan 8.150 nan 0.000 0.494 430 A N 1.475 124.410 122.820 0.192 0.000 2.556 430 A HA 0.698 5.001 4.320 -0.028 0.000 0.294 430 A C -1.144 176.596 177.584 0.261 0.000 1.091 430 A CA -0.465 51.686 52.037 0.189 0.000 0.704 430 A CB 1.541 20.603 19.000 0.104 0.000 1.300 430 A HN 1.338 nan 8.150 nan 0.000 0.406 431 V N 1.408 121.437 119.914 0.192 0.000 2.443 431 V HA 0.571 4.674 4.120 -0.028 0.000 0.293 431 V C -0.602 175.514 176.094 0.038 0.000 1.021 431 V CA -0.276 62.092 62.300 0.113 0.000 0.848 431 V CB 1.105 33.035 31.823 0.179 0.000 0.998 431 V HN 0.950 nan 8.190 nan 0.000 0.424 432 E N 2.357 122.500 120.200 -0.094 0.000 2.356 432 E HA 0.843 5.176 4.350 -0.028 0.000 0.275 432 E C -0.110 176.250 176.600 -0.399 0.000 0.904 432 E CA -0.642 55.675 56.400 -0.139 0.000 0.757 432 E CB 2.850 32.594 29.700 0.075 0.000 1.232 432 E HN 0.905 nan 8.360 nan 0.000 0.442 433 G N 1.573 109.932 108.800 -0.736 0.000 2.506 433 G HA2 0.494 4.437 3.960 -0.028 0.000 0.292 433 G HA3 0.494 4.437 3.960 -0.028 0.000 0.292 433 G C -2.978 171.556 174.900 -0.610 0.000 1.425 433 G CA -0.817 43.625 45.100 -1.096 0.000 0.788 433 G HN 0.347 nan 8.290 nan 0.000 0.490 434 P HA 0.754 nan 4.420 nan 0.000 0.280 434 P C -1.520 175.398 177.300 -0.638 0.000 1.272 434 P CA -0.591 62.262 63.100 -0.412 0.000 0.819 434 P CB 1.357 33.072 31.700 0.025 0.000 1.122 435 F N -1.040 118.905 119.950 -0.008 0.000 2.547 435 F HA 0.285 4.795 4.527 -0.029 0.000 0.316 435 F C -0.105 175.724 175.800 0.049 0.000 1.121 435 F CA -0.991 57.037 58.000 0.048 0.000 0.911 435 F CB 2.157 41.241 39.000 0.141 0.000 1.179 435 F HN -0.100 nan 8.300 nan 0.000 0.443 436 V N 2.075 122.098 119.914 0.181 0.000 2.348 436 V HA 0.379 4.482 4.120 -0.028 0.000 0.270 436 V C -0.015 176.132 176.094 0.088 0.000 1.037 436 V CA -0.567 61.801 62.300 0.113 0.000 0.872 436 V CB 0.942 32.811 31.823 0.076 0.000 1.002 436 V HN 0.804 nan 8.190 nan 0.000 0.464 437 T N 3.563 118.161 114.554 0.074 0.000 2.772 437 T HA 0.581 4.914 4.350 -0.028 0.000 0.288 437 T C -0.435 174.285 174.700 0.034 0.000 0.994 437 T CA -0.612 61.509 62.100 0.035 0.000 0.951 437 T CB 0.836 69.717 68.868 0.021 0.000 0.933 437 T HN 0.354 nan 8.240 nan 0.000 0.447 438 L N 4.504 125.740 121.223 0.022 0.000 2.565 438 L HA 0.236 4.559 4.340 -0.028 0.000 0.275 438 L C -0.491 176.391 176.870 0.019 0.000 1.137 438 L CA 0.493 55.346 54.840 0.021 0.000 0.915 438 L CB -0.615 41.452 42.059 0.013 0.000 1.232 438 L HN 0.860 nan 8.230 nan 0.000 0.473 439 D N 3.367 123.783 120.400 0.027 0.000 9.828 439 D HA -0.152 4.471 4.640 -0.028 0.000 0.287 439 D C 0.021 176.340 176.300 0.032 0.000 2.774 439 D CA 0.523 54.538 54.000 0.026 0.000 2.585 439 D CB -0.202 40.608 40.800 0.016 0.000 1.060 439 D HN 0.481 nan 8.370 nan 0.000 0.782 440 M N 0.735 120.359 119.600 0.040 0.000 1.869 440 M HA 0.058 4.521 4.480 -0.028 0.000 0.287 440 M C 1.451 177.783 176.300 0.054 0.000 1.017 440 M CA -0.181 55.149 55.300 0.050 0.000 1.077 440 M CB 0.360 32.995 32.600 0.059 0.000 1.989 440 M HN 0.249 nan 8.290 nan 0.000 0.694 441 E N 1.686 121.915 120.200 0.049 0.000 2.268 441 E HA -0.171 4.162 4.350 -0.028 0.000 0.195 441 E C 0.945 177.571 176.600 0.043 0.000 0.995 441 E CA 1.327 57.757 56.400 0.049 0.000 0.836 441 E CB -0.064 29.659 29.700 0.040 0.000 0.763 441 E HN 0.524 nan 8.360 nan 0.000 0.491 442 D N 0.044 120.465 120.400 0.034 0.000 2.363 442 D HA -0.081 4.542 4.640 -0.028 0.000 0.226 442 D C 1.156 177.477 176.300 0.035 0.000 1.020 442 D CA 0.234 54.250 54.000 0.025 0.000 0.892 442 D CB -0.234 40.574 40.800 0.013 0.000 0.900 442 D HN 0.167 nan 8.370 nan 0.000 0.531 443 c N 0.447 119.079 118.600 0.054 0.000 2.594 443 c HA 0.371 4.924 4.570 -0.028 0.000 0.265 443 c C 1.590 175.742 174.090 0.103 0.000 1.351 443 c CA -0.040 56.332 56.329 0.071 0.000 1.744 443 c CB -0.721 41.841 42.510 0.086 0.000 1.890 443 c HN 0.399 nan 8.230 nan 0.000 0.551 444 G N -1.227 107.637 108.800 0.106 0.000 2.537 444 G HA2 0.389 4.333 3.960 -0.028 0.000 0.273 444 G HA3 0.389 4.333 3.960 -0.028 0.000 0.273 444 G C -1.103 173.903 174.900 0.178 0.000 1.189 444 G CA -0.129 45.061 45.100 0.150 0.000 0.881 444 G HN 0.424 nan 8.290 nan 0.000 0.535 445 Y N 1.224 121.580 120.300 0.093 0.000 2.477 445 Y HA 0.314 4.848 4.550 -0.027 0.000 0.349 445 Y C 0.010 175.951 175.900 0.068 0.000 0.977 445 Y CA -0.975 57.183 58.100 0.096 0.000 1.214 445 Y CB 0.457 38.993 38.460 0.128 0.000 1.124 445 Y HN 0.346 nan 8.280 nan 0.000 0.521 446 N N 8.183 126.731 118.700 -0.254 0.000 2.508 446 N HA 0.192 4.915 4.740 -0.028 0.000 0.253 446 N C -0.045 175.269 175.510 -0.326 0.000 1.145 446 N CA 0.028 52.955 53.050 -0.206 0.000 0.973 446 N CB -0.093 38.309 38.487 -0.143 0.000 1.305 446 N HN 0.647 nan 8.380 nan 0.000 0.506 447 I N 0.000 120.470 120.570 -0.167 0.000 2.984 447 I HA 0.000 4.153 4.170 -0.028 0.000 0.288 447 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 447 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494