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 1ym2_1_B DATA FIRST_RESID -2 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA XXXXXXXXXX XSVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEDVATSQD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.634 174.600 0.057 0.000 1.055 -2 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 -2 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 -1 F N 1.021 121.015 119.950 0.073 0.000 2.451 -1 F HA 0.049 4.594 4.527 0.030 0.000 0.299 -1 F C 2.314 178.157 175.800 0.072 0.000 1.101 -1 F CA 0.280 58.330 58.000 0.083 0.000 1.436 -1 F CB -0.760 38.299 39.000 0.098 0.000 1.074 -1 F HN 0.304 nan 8.300 nan 0.000 0.553 0 V N 0.313 120.357 119.914 0.217 0.000 2.568 0 V HA -0.265 3.874 4.120 0.030 0.000 0.253 0 V C 1.909 178.078 176.094 0.125 0.000 1.072 0 V CA 1.984 64.368 62.300 0.139 0.000 1.084 0 V CB -0.319 31.555 31.823 0.086 0.000 0.676 0 V HN 0.330 nan 8.190 nan 0.000 0.469 1 E N -0.622 119.663 120.200 0.142 0.000 2.265 1 E HA -0.168 4.200 4.350 0.030 0.000 0.196 1 E C 1.908 178.606 176.600 0.163 0.000 0.996 1 E CA 1.408 57.894 56.400 0.143 0.000 0.832 1 E CB -0.114 29.669 29.700 0.139 0.000 0.756 1 E HN 0.617 nan 8.360 nan 0.000 0.491 2 M N 0.104 119.803 119.600 0.166 0.000 2.382 2 M HA 0.086 4.584 4.480 0.030 0.000 0.247 2 M C 0.116 176.471 176.300 0.092 0.000 1.104 2 M CA -0.091 55.296 55.300 0.144 0.000 1.030 2 M CB 1.091 33.782 32.600 0.151 0.000 1.424 2 M HN -0.181 nan 8.290 nan 0.000 0.486 3 V N 2.069 122.033 119.914 0.083 0.000 2.740 3 V HA -0.062 4.076 4.120 0.030 0.000 0.303 3 V C 0.621 176.720 176.094 0.007 0.000 1.054 3 V CA 0.699 63.025 62.300 0.044 0.000 1.106 3 V CB 0.659 32.508 31.823 0.042 0.000 0.957 3 V HN 0.569 nan 8.190 nan 0.000 0.486 4 D N 2.509 122.905 120.400 -0.007 0.000 3.041 4 D HA -0.181 4.477 4.640 0.030 0.000 0.220 4 D C 0.903 177.165 176.300 -0.062 0.000 1.157 4 D CA 1.112 55.093 54.000 -0.032 0.000 0.876 4 D CB -0.847 39.928 40.800 -0.042 0.000 1.107 4 D HN 0.886 nan 8.370 nan 0.000 0.422 5 N N 0.150 118.830 118.700 -0.034 0.000 2.383 5 N HA 0.053 4.811 4.740 0.030 0.000 0.192 5 N C 0.193 175.691 175.510 -0.020 0.000 1.141 5 N CA 0.191 53.222 53.050 -0.032 0.000 0.851 5 N CB 0.027 38.550 38.487 0.060 0.000 0.976 5 N HN 0.388 nan 8.380 nan 0.000 0.465 6 L N 0.089 121.289 121.223 -0.039 0.000 2.346 6 L HA 0.594 4.952 4.340 0.030 0.000 0.274 6 L C 0.143 176.932 176.870 -0.135 0.000 1.007 6 L CA -0.864 53.935 54.840 -0.068 0.000 0.818 6 L CB 1.754 43.815 42.059 0.003 0.000 1.284 6 L HN -0.051 nan 8.230 nan 0.000 0.424 7 R N 0.896 121.157 120.500 -0.398 0.000 2.817 7 R HA 0.881 5.239 4.340 0.030 0.000 0.268 7 R C -0.640 175.149 176.300 -0.851 0.000 1.027 7 R CA -0.809 54.992 56.100 -0.500 0.000 0.928 7 R CB 2.256 32.302 30.300 -0.424 0.000 1.228 7 R HN 0.841 nan 8.270 nan 0.000 0.469 8 G N 0.408 108.922 108.800 -0.477 0.000 2.320 8 G HA2 0.310 4.288 3.960 0.030 0.000 0.296 8 G HA3 0.310 4.288 3.960 0.030 0.000 0.296 8 G C -1.779 173.039 174.900 -0.136 0.000 1.306 8 G CA -0.757 44.169 45.100 -0.289 0.000 0.836 8 G HN 0.219 nan 8.290 nan 0.000 0.517 9 K N 0.553 120.909 120.400 -0.073 0.000 2.376 9 K HA 0.569 4.907 4.320 0.030 0.000 0.257 9 K C 0.059 176.604 176.600 -0.091 0.000 0.939 9 K CA -0.591 55.665 56.287 -0.052 0.000 0.809 9 K CB 2.049 34.556 32.500 0.011 0.000 1.121 9 K HN 0.593 nan 8.250 nan 0.000 0.425 10 S N 1.457 117.110 115.700 -0.079 0.000 2.931 10 S HA -0.014 4.474 4.470 0.030 0.000 0.342 10 S C 1.253 175.845 174.600 -0.015 0.000 1.220 10 S CA 1.703 59.876 58.200 -0.045 0.000 1.045 10 S CB -0.542 62.656 63.200 -0.003 0.000 0.758 10 S HN 0.919 nan 8.310 nan 0.000 0.508 11 G N 4.124 112.924 108.800 0.000 0.000 2.162 11 G HA2 -0.246 3.732 3.960 0.030 0.000 0.260 11 G HA3 -0.246 3.732 3.960 0.030 0.000 0.260 11 G C 0.312 175.234 174.900 0.036 0.000 0.976 11 G CA 0.651 45.768 45.100 0.028 0.000 0.655 11 G HN 0.760 nan 8.290 nan 0.000 0.533 12 Q N -0.396 119.422 119.800 0.030 0.000 2.135 12 Q HA 0.468 4.826 4.340 0.030 0.000 0.222 12 Q C 1.090 177.190 176.000 0.166 0.000 0.808 12 Q CA 0.170 56.045 55.803 0.120 0.000 1.049 12 Q CB 1.378 30.189 28.738 0.122 0.000 1.168 12 Q HN 1.657 nan 8.270 nan 0.000 0.483 13 G N 0.870 109.681 108.800 0.018 0.000 2.795 13 G HA2 -0.274 3.704 3.960 0.030 0.000 0.664 13 G HA3 -0.274 3.704 3.960 0.030 0.000 0.664 13 G C -1.231 173.580 174.900 -0.148 0.000 1.381 13 G CA -0.836 44.255 45.100 -0.015 0.000 0.853 13 G HN 0.177 nan 8.290 nan 0.000 0.545 14 Y N -0.181 120.067 120.300 -0.087 0.000 2.429 14 Y HA 0.696 5.264 4.550 0.031 0.000 0.342 14 Y C 0.508 176.335 175.900 -0.122 0.000 1.004 14 Y CA -0.440 57.582 58.100 -0.129 0.000 1.075 14 Y CB 2.046 40.429 38.460 -0.128 0.000 1.214 14 Y HN 0.845 nan 8.280 nan 0.000 0.455 15 Y N -0.050 120.275 120.300 0.042 0.000 2.545 15 Y HA 0.840 5.413 4.550 0.038 0.000 0.348 15 Y C -1.643 174.278 175.900 0.035 0.000 1.002 15 Y CA -1.714 56.380 58.100 -0.010 0.000 1.039 15 Y CB 1.009 39.486 38.460 0.028 0.000 1.271 15 Y HN 0.459 nan 8.280 nan 0.000 0.467 16 V N 1.791 121.822 119.914 0.196 0.000 2.864 16 V HA 0.429 4.567 4.120 0.030 0.000 0.314 16 V C -0.732 175.477 176.094 0.192 0.000 1.073 16 V CA -0.845 61.537 62.300 0.137 0.000 0.956 16 V CB 1.811 33.656 31.823 0.037 0.000 1.023 16 V HN 0.994 nan 8.190 nan 0.000 0.435 17 E N 5.102 125.418 120.200 0.193 0.000 2.313 17 E HA 0.526 4.894 4.350 0.030 0.000 0.276 17 E C -0.857 175.792 176.600 0.082 0.000 1.031 17 E CA -0.286 56.214 56.400 0.166 0.000 0.857 17 E CB 0.966 30.788 29.700 0.203 0.000 1.040 17 E HN 0.699 nan 8.360 nan 0.000 0.408 18 M N 1.892 121.525 119.600 0.055 0.000 2.664 18 M HA 0.340 4.838 4.480 0.030 0.000 0.279 18 M C -0.819 175.497 176.300 0.027 0.000 1.275 18 M CA -0.938 54.368 55.300 0.010 0.000 0.829 18 M CB 2.555 35.134 32.600 -0.035 0.000 1.727 18 M HN 0.593 nan 8.290 nan 0.000 0.459 19 T N -0.420 114.146 114.554 0.020 0.000 2.900 19 T HA 0.848 5.216 4.350 0.030 0.000 0.295 19 T C -0.838 173.887 174.700 0.042 0.000 1.044 19 T CA -0.789 61.330 62.100 0.032 0.000 0.995 19 T CB 1.667 70.551 68.868 0.027 0.000 1.072 19 T HN 0.741 nan 8.240 nan 0.000 0.473 20 V N -1.198 118.737 119.914 0.035 0.000 2.841 20 V HA 0.984 5.122 4.120 0.030 0.000 0.310 20 V C 0.444 176.599 176.094 0.103 0.000 1.090 20 V CA 0.089 62.402 62.300 0.023 0.000 0.930 20 V CB 0.692 32.399 31.823 -0.192 0.000 1.014 20 V HN 2.094 nan 8.190 nan 0.000 0.425 21 G N 3.019 111.909 108.800 0.149 0.000 2.796 21 G HA2 0.140 4.118 3.960 0.030 0.000 0.571 21 G HA3 0.140 4.118 3.960 0.030 0.000 0.571 21 G C -0.382 174.597 174.900 0.133 0.000 1.370 21 G CA -0.273 44.948 45.100 0.201 0.000 0.856 21 G HN 1.907 nan 8.290 nan 0.000 0.538 22 S N 2.298 118.071 115.700 0.123 0.000 2.707 22 S HA 0.702 5.190 4.470 0.030 0.000 0.303 22 S C -2.171 172.472 174.600 0.071 0.000 1.132 22 S CA -0.559 57.691 58.200 0.084 0.000 1.046 22 S CB 2.772 66.017 63.200 0.074 0.000 1.004 22 S HN 0.829 nan 8.310 nan 0.000 0.483 23 P HA 0.268 nan 4.420 nan 0.000 0.272 23 P C -2.899 174.436 177.300 0.058 0.000 1.230 23 P CA -1.521 61.607 63.100 0.047 0.000 0.788 23 P CB -0.790 30.929 31.700 0.032 0.000 0.949 24 P HA 0.076 nan 4.420 nan 0.000 0.262 24 P C -0.478 176.852 177.300 0.051 0.000 1.182 24 P CA 0.742 63.873 63.100 0.052 0.000 0.761 24 P CB 0.125 31.846 31.700 0.034 0.000 0.795 25 Q N 1.680 121.520 119.800 0.067 0.000 2.368 25 Q HA 0.280 4.638 4.340 0.030 0.000 0.263 25 Q C -0.375 175.653 176.000 0.047 0.000 1.009 25 Q CA -0.428 55.413 55.803 0.065 0.000 0.818 25 Q CB 1.111 29.924 28.738 0.124 0.000 1.239 25 Q HN 0.355 nan 8.270 nan 0.000 0.464 26 T N 3.869 118.442 114.554 0.033 0.000 2.851 26 T HA 0.490 4.859 4.350 0.030 0.000 0.298 26 T C -0.187 174.534 174.700 0.035 0.000 0.977 26 T CA -0.008 62.112 62.100 0.034 0.000 1.126 26 T CB 0.270 69.157 68.868 0.032 0.000 0.916 26 T HN 0.351 nan 8.240 nan 0.000 0.529 27 L N 3.014 124.264 121.223 0.045 0.000 2.518 27 L HA 0.464 4.822 4.340 0.030 0.000 0.257 27 L C -0.638 176.273 176.870 0.068 0.000 0.980 27 L CA -1.270 53.598 54.840 0.046 0.000 0.837 27 L CB 2.176 44.262 42.059 0.045 0.000 1.410 27 L HN 0.427 nan 8.230 nan 0.000 0.410 28 N N 2.572 121.302 118.700 0.050 0.000 2.422 28 N HA 0.489 5.247 4.740 0.030 0.000 0.266 28 N C -1.010 174.576 175.510 0.126 0.000 1.007 28 N CA -0.364 52.728 53.050 0.070 0.000 0.941 28 N CB 1.794 40.157 38.487 -0.207 0.000 1.115 28 N HN 0.306 nan 8.380 nan 0.000 0.492 29 I N 2.562 123.229 120.570 0.160 0.000 2.378 29 I HA 0.282 4.470 4.170 0.030 0.000 0.291 29 I C 0.466 176.600 176.117 0.027 0.000 0.992 29 I CA -0.826 60.542 61.300 0.114 0.000 1.154 29 I CB 1.411 39.476 38.000 0.108 0.000 1.315 29 I HN 0.303 nan 8.210 nan 0.000 0.448 30 L N 7.142 128.238 121.223 -0.211 0.000 2.455 30 L HA 0.212 4.570 4.340 0.030 0.000 0.272 30 L C -0.302 176.410 176.870 -0.263 0.000 1.174 30 L CA -0.081 54.488 54.840 -0.452 0.000 0.869 30 L CB 0.864 42.184 42.059 -1.233 0.000 1.130 30 L HN 0.323 nan 8.230 nan 0.000 0.474 31 V N 4.709 124.512 119.914 -0.185 0.000 2.408 31 V HA 0.178 4.316 4.120 0.030 0.000 0.267 31 V C -0.378 175.612 176.094 -0.173 0.000 1.047 31 V CA -0.148 62.047 62.300 -0.175 0.000 0.937 31 V CB 1.014 32.744 31.823 -0.156 0.000 0.999 31 V HN 0.735 nan 8.190 nan 0.000 0.472 32 D N 3.042 123.347 120.400 -0.159 0.000 2.420 32 D HA 0.245 4.903 4.640 0.030 0.000 0.255 32 D C 1.125 177.392 176.300 -0.055 0.000 1.185 32 D CA -0.200 53.739 54.000 -0.101 0.000 0.904 32 D CB 1.545 42.293 40.800 -0.087 0.000 1.102 32 D HN 0.596 nan 8.370 nan 0.000 0.534 33 T N -0.224 114.300 114.554 -0.049 0.000 3.160 33 T HA 0.107 4.475 4.350 0.030 0.000 0.257 33 T C 1.579 176.407 174.700 0.213 0.000 1.147 33 T CA 0.298 62.430 62.100 0.054 0.000 1.064 33 T CB 0.188 68.996 68.868 -0.100 0.000 0.949 33 T HN 0.297 nan 8.240 nan 0.000 0.526 34 G N 0.833 109.721 108.800 0.147 0.000 3.088 34 G HA2 0.410 4.388 3.960 0.030 0.000 0.217 34 G HA3 0.410 4.388 3.960 0.030 0.000 0.217 34 G C 0.377 175.404 174.900 0.212 0.000 1.159 34 G CA 0.145 45.372 45.100 0.211 0.000 0.760 34 G HN 0.772 nan 8.290 nan 0.000 0.550 35 S N -1.931 113.849 115.700 0.134 0.000 2.705 35 S HA 0.643 5.131 4.470 0.030 0.000 0.280 35 S C -0.073 174.560 174.600 0.055 0.000 1.174 35 S CA -0.277 57.992 58.200 0.114 0.000 0.823 35 S CB 1.823 65.203 63.200 0.300 0.000 1.162 35 S HN -0.060 nan 8.310 nan 0.000 0.487 36 S N 0.190 115.921 115.700 0.051 0.000 2.900 36 S HA 0.388 4.876 4.470 0.030 0.000 0.253 36 S C -0.588 174.090 174.600 0.131 0.000 1.029 36 S CA -0.471 57.763 58.200 0.057 0.000 1.096 36 S CB -0.409 62.796 63.200 0.008 0.000 1.067 36 S HN 0.668 nan 8.310 nan 0.000 0.610 37 N N 1.295 120.109 118.700 0.191 0.000 2.405 37 N HA 0.501 5.259 4.740 0.030 0.000 0.299 37 N C -1.335 174.380 175.510 0.342 0.000 1.075 37 N CA -0.459 52.751 53.050 0.266 0.000 0.884 37 N CB 1.100 39.772 38.487 0.308 0.000 1.194 37 N HN 0.300 nan 8.380 nan 0.000 0.491 38 F N 1.963 121.998 119.950 0.143 0.000 2.385 38 F HA 0.714 5.261 4.527 0.033 0.000 0.360 38 F C -0.457 175.364 175.800 0.035 0.000 1.122 38 F CA -0.568 57.471 58.000 0.064 0.000 1.090 38 F CB 0.376 39.408 39.000 0.053 0.000 1.150 38 F HN 0.481 nan 8.300 nan 0.000 0.472 39 A N 5.399 128.015 122.820 -0.339 0.000 2.539 39 A HA 0.815 5.153 4.320 0.030 0.000 0.296 39 A C -1.482 175.783 177.584 -0.532 0.000 1.073 39 A CA -0.465 51.234 52.037 -0.564 0.000 0.700 39 A CB 1.823 20.358 19.000 -0.774 0.000 1.296 39 A HN 1.133 nan 8.150 nan 0.000 0.405 40 V N -1.371 118.267 119.914 -0.460 0.000 3.012 40 V HA 0.899 5.037 4.120 0.030 0.000 0.307 40 V C 0.271 176.348 176.094 -0.029 0.000 1.166 40 V CA -0.268 61.920 62.300 -0.186 0.000 0.974 40 V CB 1.240 32.913 31.823 -0.250 0.000 1.040 40 V HN 1.860 nan 8.190 nan 0.000 0.428 41 G N 1.292 110.190 108.800 0.164 0.000 2.313 41 G HA2 0.524 4.502 3.960 0.030 0.000 0.250 41 G HA3 0.524 4.502 3.960 0.030 0.000 0.250 41 G C 0.587 175.544 174.900 0.095 0.000 1.281 41 G CA 0.180 45.357 45.100 0.129 0.000 0.917 41 G HN 1.912 nan 8.290 nan 0.000 0.501 42 A N 1.638 124.461 122.820 0.005 0.000 2.538 42 A HA 0.780 5.118 4.320 0.030 0.000 0.269 42 A C 0.898 178.303 177.584 -0.297 0.000 1.231 42 A CA 0.755 52.785 52.037 -0.013 0.000 0.948 42 A CB 0.151 19.140 19.000 -0.019 0.000 1.110 42 A HN 1.695 nan 8.150 nan 0.000 0.529 43 A N -0.154 122.335 122.820 -0.551 0.000 2.587 43 A HA 0.746 5.084 4.320 0.030 0.000 0.293 43 A C -3.254 173.750 177.584 -0.967 0.000 1.087 43 A CA -1.560 49.971 52.037 -0.844 0.000 0.692 43 A CB 0.490 19.274 19.000 -0.359 0.000 1.291 43 A HN 0.013 nan 8.150 nan 0.000 0.407 44 P HA 0.242 nan 4.420 nan 0.000 0.265 44 P C -0.836 176.383 177.300 -0.135 0.000 1.187 44 P CA 0.752 63.668 63.100 -0.308 0.000 0.766 44 P CB 0.178 31.806 31.700 -0.120 0.000 0.820 45 H N 2.789 121.761 119.070 -0.163 0.000 3.086 45 H HA 0.174 4.742 4.556 0.020 0.000 0.353 45 H C -2.259 172.993 175.328 -0.128 0.000 1.134 45 H CA -1.679 54.254 56.048 -0.191 0.000 1.248 45 H CB 1.799 31.367 29.762 -0.323 0.000 1.878 45 H HN 0.141 nan 8.280 nan 0.000 0.527 46 P HA -0.126 nan 4.420 nan 0.000 0.218 46 P C 1.137 178.666 177.300 0.381 0.000 1.152 46 P CA 1.586 64.696 63.100 0.018 0.000 0.857 46 P CB -0.015 31.564 31.700 -0.201 0.000 0.787 47 F N -2.276 117.812 119.950 0.230 0.000 2.776 47 F HA 0.138 4.678 4.527 0.022 0.000 0.300 47 F C 1.007 176.625 175.800 -0.304 0.000 1.116 47 F CA -0.576 57.395 58.000 -0.050 0.000 1.375 47 F CB 0.212 39.173 39.000 -0.065 0.000 1.109 47 F HN -0.182 nan 8.300 nan 0.000 0.585 48 L N -0.074 121.109 121.223 -0.066 0.000 2.289 48 L HA 0.232 4.590 4.340 0.030 0.000 0.285 48 L C 0.777 177.631 176.870 -0.027 0.000 1.049 48 L CA -0.333 54.370 54.840 -0.228 0.000 0.804 48 L CB 1.402 43.291 42.059 -0.283 0.000 1.195 48 L HN 0.136 nan 8.230 nan 0.000 0.428 49 H N 2.303 121.327 119.070 -0.076 0.000 2.520 49 H HA 0.130 4.695 4.556 0.015 0.000 0.279 49 H C 0.078 175.365 175.328 -0.067 0.000 0.990 49 H CA -0.053 55.960 56.048 -0.059 0.000 1.288 49 H CB 0.569 30.285 29.762 -0.077 0.000 1.446 49 H HN 0.507 nan 8.280 nan 0.000 0.538 50 R N -0.259 120.265 120.500 0.039 0.000 2.734 50 R HA 0.367 4.725 4.340 0.030 0.000 0.271 50 R C -1.929 174.357 176.300 -0.024 0.000 1.021 50 R CA -1.027 55.023 56.100 -0.083 0.000 0.893 50 R CB 1.508 31.759 30.300 -0.082 0.000 1.244 50 R HN 0.041 nan 8.270 nan 0.000 0.464 51 Y N -1.852 118.432 120.300 -0.026 0.000 2.655 51 Y HA 0.500 5.036 4.550 -0.023 0.000 0.336 51 Y C -1.542 174.390 175.900 0.052 0.000 1.154 51 Y CA -1.828 56.262 58.100 -0.016 0.000 1.055 51 Y CB 0.571 38.996 38.460 -0.059 0.000 1.295 51 Y HN 0.604 nan 8.280 nan 0.000 0.465 52 Y N 2.549 122.952 120.300 0.172 0.000 2.436 52 Y HA 0.356 4.923 4.550 0.028 0.000 0.336 52 Y C -0.567 175.398 175.900 0.107 0.000 1.049 52 Y CA -0.683 57.454 58.100 0.061 0.000 1.294 52 Y CB 0.804 39.256 38.460 -0.014 0.000 1.179 52 Y HN 0.687 nan 8.280 nan 0.000 0.520 53 Q N 7.088 126.770 119.800 -0.197 0.000 2.506 53 Q HA 0.278 4.636 4.340 0.030 0.000 0.242 53 Q C 0.870 176.521 176.000 -0.583 0.000 1.060 53 Q CA -0.432 55.191 55.803 -0.299 0.000 0.826 53 Q CB 0.994 29.659 28.738 -0.122 0.000 1.169 53 Q HN 0.810 nan 8.270 nan 0.000 0.521 54 R N 0.933 120.873 120.500 -0.933 0.000 2.159 54 R HA -0.195 4.163 4.340 0.030 0.000 0.237 54 R C 1.910 177.942 176.300 -0.448 0.000 1.131 54 R CA 1.348 56.849 56.100 -0.998 0.000 0.982 54 R CB 0.133 29.554 30.300 -1.465 0.000 0.868 54 R HN 0.596 nan 8.270 nan 0.000 0.453 55 Q N 0.579 120.205 119.800 -0.290 0.000 2.364 55 Q HA -0.129 4.229 4.340 0.030 0.000 0.207 55 Q C 1.546 177.506 176.000 -0.068 0.000 0.970 55 Q CA 1.260 56.990 55.803 -0.122 0.000 0.888 55 Q CB -0.093 28.593 28.738 -0.087 0.000 0.951 55 Q HN 0.433 nan 8.270 nan 0.000 0.469 56 L N 0.665 121.836 121.223 -0.086 0.000 2.607 56 L HA 0.229 4.587 4.340 0.030 0.000 0.228 56 L C 0.768 177.644 176.870 0.010 0.000 1.123 56 L CA -0.219 54.602 54.840 -0.032 0.000 0.890 56 L CB 0.519 42.556 42.059 -0.036 0.000 1.103 56 L HN -0.027 nan 8.230 nan 0.000 0.468 57 S N -0.538 115.176 115.700 0.022 0.000 2.433 57 S HA 0.192 4.680 4.470 0.030 0.000 0.310 57 S C 1.155 175.835 174.600 0.133 0.000 1.097 57 S CA -0.458 57.805 58.200 0.104 0.000 1.103 57 S CB 1.319 64.631 63.200 0.188 0.000 0.992 57 S HN 0.290 nan 8.310 nan 0.000 0.469 58 S N 2.881 118.645 115.700 0.107 0.000 2.489 58 S HA -0.060 4.428 4.470 0.030 0.000 0.228 58 S C 1.389 176.052 174.600 0.104 0.000 0.995 58 S CA 0.897 59.153 58.200 0.094 0.000 0.934 58 S CB -0.610 62.628 63.200 0.063 0.000 0.771 58 S HN 0.841 nan 8.310 nan 0.000 0.522 59 T N -2.123 112.510 114.554 0.130 0.000 3.086 59 T HA 0.218 4.586 4.350 0.030 0.000 0.250 59 T C 0.234 175.027 174.700 0.155 0.000 1.074 59 T CA -0.566 61.604 62.100 0.117 0.000 0.988 59 T CB -0.692 68.240 68.868 0.107 0.000 0.988 59 T HN 0.432 nan 8.240 nan 0.000 0.530 60 Y N 3.257 123.611 120.300 0.091 0.000 2.511 60 Y HA 0.417 4.992 4.550 0.041 0.000 0.332 60 Y C 0.047 175.993 175.900 0.077 0.000 1.177 60 Y CA -1.190 56.976 58.100 0.110 0.000 1.422 60 Y CB 0.419 38.940 38.460 0.100 0.000 1.271 60 Y HN 0.042 nan 8.280 nan 0.000 0.550 61 R N 4.993 125.064 120.500 -0.714 0.000 2.476 61 R HA 0.180 4.538 4.340 0.030 0.000 0.305 61 R C -1.424 174.386 176.300 -0.817 0.000 0.965 61 R CA -1.018 54.702 56.100 -0.634 0.000 0.867 61 R CB 1.270 31.430 30.300 -0.233 0.000 1.176 61 R HN 0.667 nan 8.270 nan 0.000 0.447 62 D N 3.165 123.155 120.400 -0.682 0.000 2.308 62 D HA 0.081 4.739 4.640 0.030 0.000 0.251 62 D C 0.627 176.863 176.300 -0.107 0.000 1.127 62 D CA -0.078 53.753 54.000 -0.281 0.000 0.876 62 D CB 1.342 42.102 40.800 -0.068 0.000 1.176 62 D HN 0.489 nan 8.370 nan 0.000 0.446 63 L N 3.454 124.668 121.223 -0.014 0.000 2.567 63 L HA 0.176 4.534 4.340 0.030 0.000 0.225 63 L C 1.120 178.005 176.870 0.026 0.000 1.119 63 L CA -0.076 54.770 54.840 0.010 0.000 0.871 63 L CB -0.021 42.062 42.059 0.040 0.000 1.036 63 L HN 0.472 nan 8.230 nan 0.000 0.459 64 R N 0.173 120.696 120.500 0.038 0.000 3.758 64 R HA -0.176 4.182 4.340 0.030 0.000 0.299 64 R C -0.465 175.863 176.300 0.046 0.000 1.182 64 R CA 0.814 56.939 56.100 0.042 0.000 0.809 64 R CB -1.865 28.451 30.300 0.025 0.000 1.249 64 R HN 0.341 nan 8.270 nan 0.000 0.497 65 K N -0.214 120.221 120.400 0.059 0.000 2.422 65 K HA 0.476 4.814 4.320 0.030 0.000 0.251 65 K C 0.387 177.034 176.600 0.079 0.000 0.933 65 K CA -0.212 56.111 56.287 0.060 0.000 0.798 65 K CB 2.310 34.843 32.500 0.055 0.000 1.238 65 K HN 0.124 nan 8.250 nan 0.000 0.428 66 G N 0.482 109.327 108.800 0.075 0.000 2.547 66 G HA2 0.540 4.519 3.960 0.030 0.000 0.291 66 G HA3 0.540 4.519 3.960 0.030 0.000 0.291 66 G C -1.109 173.858 174.900 0.112 0.000 1.211 66 G CA -0.404 44.753 45.100 0.095 0.000 0.950 66 G HN 0.330 nan 8.290 nan 0.000 0.504 67 V N -0.327 119.678 119.914 0.152 0.000 3.048 67 V HA 0.693 4.831 4.120 0.030 0.000 0.303 67 V C -2.155 174.038 176.094 0.164 0.000 1.214 67 V CA -0.934 61.459 62.300 0.155 0.000 0.984 67 V CB 1.980 33.926 31.823 0.205 0.000 1.054 67 V HN 0.916 nan 8.190 nan 0.000 0.430 68 Y N 5.050 125.268 120.300 -0.136 0.000 2.421 68 Y HA 0.808 5.376 4.550 0.029 0.000 0.339 68 Y C -1.458 174.094 175.900 -0.581 0.000 0.996 68 Y CA -0.673 57.244 58.100 -0.306 0.000 1.046 68 Y CB 2.235 40.579 38.460 -0.194 0.000 1.226 68 Y HN 0.487 nan 8.280 nan 0.000 0.445 69 V N 8.795 127.676 119.914 -1.720 0.000 2.447 69 V HA 0.487 4.625 4.120 0.030 0.000 0.292 69 V C -2.589 172.385 176.094 -1.867 0.000 1.021 69 V CA -1.501 59.748 62.300 -1.751 0.000 0.850 69 V CB 1.843 32.530 31.823 -1.892 0.000 1.005 69 V HN 0.679 nan 8.190 nan 0.000 0.426 70 P HA 0.585 nan 4.420 nan 0.000 0.296 70 P C -1.812 175.040 177.300 -0.746 0.000 1.301 70 P CA -0.537 62.032 63.100 -0.885 0.000 0.862 70 P CB 1.800 33.224 31.700 -0.461 0.000 1.046 71 Y N -0.832 119.355 120.300 -0.188 0.000 2.630 71 Y HA 0.270 4.837 4.550 0.029 0.000 0.337 71 Y C 2.240 178.127 175.900 -0.021 0.000 1.051 71 Y CA -0.395 57.664 58.100 -0.068 0.000 1.121 71 Y CB 0.523 38.991 38.460 0.013 0.000 1.299 71 Y HN 0.205 nan 8.280 nan 0.000 0.498 72 T N -0.219 114.440 114.554 0.175 0.000 2.714 72 T HA -0.269 4.099 4.350 0.030 0.000 0.268 72 T C 0.352 175.108 174.700 0.093 0.000 1.036 72 T CA 1.783 63.935 62.100 0.086 0.000 1.148 72 T CB -0.162 68.738 68.868 0.053 0.000 0.856 72 T HN 0.517 nan 8.240 nan 0.000 0.462 73 Q N -0.293 119.590 119.800 0.139 0.000 2.295 73 Q HA 0.471 4.829 4.340 0.030 0.000 0.259 73 Q C -0.781 175.342 176.000 0.205 0.000 0.966 73 Q CA -0.208 55.674 55.803 0.132 0.000 0.763 73 Q CB 1.326 30.120 28.738 0.094 0.000 1.283 73 Q HN 0.451 nan 8.270 nan 0.000 0.445 74 G N 2.915 111.844 108.800 0.216 0.000 2.617 74 G HA2 -0.007 3.971 3.960 0.030 0.000 0.686 74 G HA3 -0.007 3.971 3.960 0.030 0.000 0.686 74 G C -1.589 173.489 174.900 0.297 0.000 1.214 74 G CA -0.340 44.944 45.100 0.308 0.000 0.796 74 G HN 0.790 nan 8.290 nan 0.000 0.654 75 K N -0.408 120.110 120.400 0.197 0.000 2.597 75 K HA 0.803 5.141 4.320 0.030 0.000 0.282 75 K C -0.621 175.919 176.600 -0.100 0.000 0.975 75 K CA -1.042 55.162 56.287 -0.138 0.000 0.867 75 K CB 1.692 34.083 32.500 -0.183 0.000 1.465 75 K HN 1.711 nan 8.250 nan 0.000 0.417 76 W N 0.584 121.686 121.300 -0.329 0.000 3.025 76 W HA 0.557 5.240 4.660 0.039 0.000 0.343 76 W C -1.703 174.722 176.519 -0.157 0.000 1.246 76 W CA -0.724 56.479 57.345 -0.236 0.000 1.178 76 W CB 1.021 30.227 29.460 -0.424 0.000 1.463 76 W HN 0.934 nan 8.180 nan 0.000 0.578 77 E N 1.136 121.629 120.200 0.488 0.000 2.408 77 E HA 0.827 5.195 4.350 0.030 0.000 0.275 77 E C -0.642 176.210 176.600 0.421 0.000 0.935 77 E CA -0.850 55.807 56.400 0.428 0.000 0.775 77 E CB 2.535 32.410 29.700 0.291 0.000 1.277 77 E HN 0.863 nan 8.360 nan 0.000 0.455 78 G N 0.702 109.709 108.800 0.345 0.000 2.490 78 G HA2 0.252 4.230 3.960 0.030 0.000 0.308 78 G HA3 0.252 4.230 3.960 0.030 0.000 0.308 78 G C -1.457 173.545 174.900 0.169 0.000 1.286 78 G CA -0.727 44.495 45.100 0.204 0.000 0.825 78 G HN 0.368 nan 8.290 nan 0.000 0.479 79 E N 0.217 120.491 120.200 0.123 0.000 2.191 79 E HA 0.487 4.855 4.350 0.030 0.000 0.278 79 E C -0.214 176.475 176.600 0.148 0.000 0.972 79 E CA -0.397 56.080 56.400 0.127 0.000 0.804 79 E CB 1.891 31.661 29.700 0.117 0.000 1.110 79 E HN 0.340 nan 8.360 nan 0.000 0.394 80 L N 1.498 122.809 121.223 0.146 0.000 2.418 80 L HA 0.606 4.965 4.340 0.030 0.000 0.265 80 L C 0.879 177.847 176.870 0.165 0.000 1.143 80 L CA -0.013 54.916 54.840 0.148 0.000 0.809 80 L CB 1.129 43.262 42.059 0.123 0.000 1.124 80 L HN 0.620 nan 8.230 nan 0.000 0.456 81 G N 0.117 109.023 108.800 0.176 0.000 2.430 81 G HA2 0.529 4.508 3.960 0.030 0.000 0.300 81 G HA3 0.529 4.508 3.960 0.030 0.000 0.300 81 G C -1.304 173.693 174.900 0.161 0.000 1.330 81 G CA 0.016 45.214 45.100 0.163 0.000 0.813 81 G HN 0.617 nan 8.290 nan 0.000 0.487 82 T N -2.133 112.489 114.554 0.113 0.000 2.883 82 T HA 0.799 5.167 4.350 0.030 0.000 0.296 82 T C -1.550 173.263 174.700 0.187 0.000 1.117 82 T CA -0.574 61.610 62.100 0.140 0.000 1.006 82 T CB 2.974 71.887 68.868 0.075 0.000 1.191 82 T HN 0.793 nan 8.240 nan 0.000 0.508 83 D N -0.350 120.167 120.400 0.195 0.000 2.755 83 D HA 0.260 4.918 4.640 0.030 0.000 0.277 83 D C -1.103 175.295 176.300 0.163 0.000 1.261 83 D CA -0.639 53.486 54.000 0.209 0.000 0.759 83 D CB 1.528 42.514 40.800 0.309 0.000 1.279 83 D HN 0.718 nan 8.370 nan 0.000 0.420 84 L N 1.172 122.478 121.223 0.139 0.000 2.360 84 L HA 0.444 4.803 4.340 0.030 0.000 0.276 84 L C -0.058 176.884 176.870 0.119 0.000 1.121 84 L CA -0.484 54.422 54.840 0.109 0.000 0.845 84 L CB 0.916 43.025 42.059 0.083 0.000 1.143 84 L HN 0.081 nan 8.230 nan 0.000 0.452 85 V N 2.441 122.433 119.914 0.130 0.000 2.680 85 V HA 0.581 4.719 4.120 0.030 0.000 0.309 85 V C -0.127 176.034 176.094 0.112 0.000 1.052 85 V CA -0.403 61.978 62.300 0.135 0.000 0.908 85 V CB 2.050 33.989 31.823 0.194 0.000 1.001 85 V HN 0.861 nan 8.190 nan 0.000 0.431 86 S N 3.576 119.315 115.700 0.065 0.000 2.627 86 S HA 0.744 5.232 4.470 0.030 0.000 0.283 86 S C -0.846 173.765 174.600 0.018 0.000 1.127 86 S CA -0.601 57.630 58.200 0.051 0.000 0.863 86 S CB 2.045 65.263 63.200 0.030 0.000 1.121 86 S HN 0.553 nan 8.310 nan 0.000 0.479 87 I N 2.311 122.895 120.570 0.023 0.000 2.521 87 I HA 0.264 4.453 4.170 0.030 0.000 0.277 87 I C -2.153 173.958 176.117 -0.010 0.000 1.054 87 I CA -2.101 59.203 61.300 0.007 0.000 1.117 87 I CB 1.835 39.855 38.000 0.033 0.000 1.217 87 I HN 0.372 nan 8.210 nan 0.000 0.469 88 P HA -0.211 nan 4.420 nan 0.000 0.216 88 P C 0.524 177.672 177.300 -0.253 0.000 1.167 88 P CA 1.619 64.597 63.100 -0.203 0.000 0.914 88 P CB 0.045 31.558 31.700 -0.313 0.000 0.793 89 H N -0.768 118.331 119.070 0.049 0.000 2.638 89 H HA 0.517 5.090 4.556 0.029 0.000 0.232 89 H C 1.022 176.388 175.328 0.063 0.000 1.756 89 H CA 0.284 56.365 56.048 0.055 0.000 1.234 89 H CB -0.546 29.246 29.762 0.051 0.000 1.616 89 H HN 0.160 nan 8.280 nan 0.000 0.510 90 G N 0.918 109.791 108.800 0.122 0.000 2.753 90 G HA2 0.225 4.203 3.960 0.030 0.000 0.303 90 G HA3 0.225 4.203 3.960 0.030 0.000 0.303 90 G C -2.750 172.217 174.900 0.112 0.000 1.242 90 G CA -1.054 44.120 45.100 0.123 0.000 0.810 90 G HN -0.030 nan 8.290 nan 0.000 0.515 91 P HA 0.077 nan 4.420 nan 0.000 0.267 91 P C -0.555 176.782 177.300 0.061 0.000 1.205 91 P CA 0.040 63.199 63.100 0.098 0.000 0.765 91 P CB 0.664 32.418 31.700 0.091 0.000 0.828 92 N N 2.454 121.186 118.700 0.053 0.000 2.744 92 N HA 0.232 4.990 4.740 0.030 0.000 0.290 92 N C -0.800 174.721 175.510 0.019 0.000 1.206 92 N CA -0.285 52.784 53.050 0.031 0.000 1.119 92 N CB -0.031 38.474 38.487 0.029 0.000 1.449 92 N HN 0.176 nan 8.380 nan 0.000 0.514 93 V N 1.543 121.465 119.914 0.014 0.000 3.204 93 V HA 0.402 4.540 4.120 0.030 0.000 0.298 93 V C -0.991 175.103 176.094 -0.000 0.000 1.328 93 V CA -0.467 61.830 62.300 -0.004 0.000 1.035 93 V CB 2.588 34.395 31.823 -0.026 0.000 1.095 93 V HN 0.296 nan 8.190 nan 0.000 0.442 94 T N 3.935 118.484 114.554 -0.009 0.000 2.841 94 T HA 0.770 5.138 4.350 0.030 0.000 0.283 94 T C -0.790 173.900 174.700 -0.016 0.000 1.000 94 T CA -0.275 61.828 62.100 0.006 0.000 0.977 94 T CB 1.494 70.372 68.868 0.016 0.000 0.979 94 T HN 1.273 nan 8.240 nan 0.000 0.446 95 V N 0.991 120.903 119.914 -0.004 0.000 3.007 95 V HA 0.732 4.870 4.120 0.030 0.000 0.311 95 V C -0.572 175.529 176.094 0.012 0.000 1.120 95 V CA -1.556 60.720 62.300 -0.040 0.000 0.980 95 V CB 2.022 33.758 31.823 -0.145 0.000 1.033 95 V HN 0.843 nan 8.190 nan 0.000 0.429 96 R N 2.094 122.595 120.500 0.001 0.000 2.202 96 R HA 0.788 5.146 4.340 0.030 0.000 0.334 96 R C -0.240 176.088 176.300 0.047 0.000 1.036 96 R CA 0.405 56.530 56.100 0.042 0.000 0.878 96 R CB 0.726 31.043 30.300 0.028 0.000 1.067 96 R HN 1.271 nan 8.270 nan 0.000 0.457 97 A N 4.094 126.988 122.820 0.123 0.000 2.430 97 A HA 0.455 4.793 4.320 0.030 0.000 0.300 97 A C -0.979 176.743 177.584 0.229 0.000 1.124 97 A CA -1.080 51.056 52.037 0.166 0.000 0.766 97 A CB 1.243 20.405 19.000 0.269 0.000 1.328 97 A HN 0.776 nan 8.150 nan 0.000 0.424 98 N N 0.252 119.091 118.700 0.230 0.000 2.518 98 N HA 0.427 5.186 4.740 0.030 0.000 0.266 98 N C -0.891 174.801 175.510 0.304 0.000 1.196 98 N CA 0.580 53.764 53.050 0.223 0.000 0.947 98 N CB 0.737 39.333 38.487 0.182 0.000 1.098 98 N HN 0.514 nan 8.380 nan 0.000 0.450 99 I N 0.596 121.284 120.570 0.195 0.000 2.607 99 I HA 0.321 4.509 4.170 0.030 0.000 0.290 99 I C -0.500 175.629 176.117 0.019 0.000 1.129 99 I CA -1.013 60.306 61.300 0.033 0.000 1.042 99 I CB 2.023 39.986 38.000 -0.062 0.000 1.242 99 I HN 0.368 nan 8.210 nan 0.000 0.421 100 A N 4.737 127.504 122.820 -0.089 0.000 2.252 100 A HA 0.779 5.117 4.320 0.030 0.000 0.309 100 A C 0.179 177.660 177.584 -0.172 0.000 1.285 100 A CA -0.463 51.546 52.037 -0.048 0.000 0.900 100 A CB 0.706 19.716 19.000 0.017 0.000 1.157 100 A HN 0.811 nan 8.150 nan 0.000 0.536 101 A N 4.086 126.893 122.820 -0.022 0.000 2.415 101 A HA 0.507 4.846 4.320 0.030 0.000 0.309 101 A C 0.159 177.699 177.584 -0.072 0.000 1.356 101 A CA -0.321 51.713 52.037 -0.005 0.000 0.998 101 A CB -0.611 18.427 19.000 0.064 0.000 1.145 101 A HN 0.773 nan 8.150 nan 0.000 0.545 102 I N 3.576 124.035 120.570 -0.185 0.000 2.578 102 I HA -0.026 4.162 4.170 0.030 0.000 0.286 102 I C 1.626 177.742 176.117 -0.001 0.000 1.126 102 I CA 0.508 61.716 61.300 -0.153 0.000 1.380 102 I CB 0.550 38.401 38.000 -0.249 0.000 1.408 102 I HN 0.829 nan 8.210 nan 0.000 0.532 103 T N 1.472 116.055 114.554 0.049 0.000 3.015 103 T HA 0.223 4.591 4.350 0.030 0.000 0.250 103 T C 0.543 175.292 174.700 0.081 0.000 1.057 103 T CA -0.004 62.117 62.100 0.034 0.000 1.066 103 T CB 0.443 69.328 68.868 0.028 0.000 0.959 103 T HN 0.447 nan 8.240 nan 0.000 0.488 104 E N 1.490 121.779 120.200 0.149 0.000 2.331 104 E HA 0.597 4.965 4.350 0.030 0.000 0.275 104 E C -1.220 175.531 176.600 0.252 0.000 0.895 104 E CA -0.532 55.973 56.400 0.175 0.000 0.753 104 E CB 2.357 32.139 29.700 0.137 0.000 1.216 104 E HN 0.436 nan 8.360 nan 0.000 0.434 105 S N 1.013 116.880 115.700 0.278 0.000 2.570 105 S HA 0.575 5.063 4.470 0.030 0.000 0.270 105 S C -1.499 173.266 174.600 0.275 0.000 1.149 105 S CA -0.948 57.435 58.200 0.304 0.000 0.837 105 S CB 2.703 66.123 63.200 0.367 0.000 1.124 105 S HN 0.435 nan 8.310 nan 0.000 0.465 106 D N 0.459 121.008 120.400 0.249 0.000 2.855 106 D HA 0.285 4.943 4.640 0.030 0.000 0.241 106 D C -0.744 175.695 176.300 0.231 0.000 1.277 106 D CA -0.394 53.732 54.000 0.210 0.000 0.918 106 D CB 1.110 42.002 40.800 0.153 0.000 1.462 106 D HN 0.799 nan 8.370 nan 0.000 0.559 107 K N 2.091 122.624 120.400 0.222 0.000 3.088 107 K HA -0.252 4.086 4.320 0.030 0.000 0.273 107 K C 0.342 177.102 176.600 0.267 0.000 1.111 107 K CA 0.744 57.162 56.287 0.218 0.000 0.803 107 K CB -1.403 31.201 32.500 0.174 0.000 1.226 107 K HN 0.419 nan 8.250 nan 0.000 0.485 108 F N 0.336 120.339 119.950 0.089 0.000 2.289 108 F HA 0.257 4.799 4.527 0.025 0.000 0.280 108 F C 0.757 176.528 175.800 -0.049 0.000 1.045 108 F CA 0.054 58.055 58.000 0.002 0.000 1.236 108 F CB 0.208 39.148 39.000 -0.099 0.000 1.116 108 F HN -0.069 nan 8.300 nan 0.000 0.550 109 F N 1.882 121.791 119.950 -0.070 0.000 2.459 109 F HA 0.277 4.837 4.527 0.056 0.000 0.346 109 F C 0.171 175.891 175.800 -0.133 0.000 1.128 109 F CA -0.028 57.727 58.000 -0.408 0.000 1.268 109 F CB 0.253 38.973 39.000 -0.466 0.000 1.161 109 F HN -0.242 nan 8.300 nan 0.000 0.583 110 I N 1.923 122.362 120.570 -0.218 0.000 2.474 110 I HA 0.171 4.359 4.170 0.030 0.000 0.294 110 I C -0.414 175.415 176.117 -0.481 0.000 1.005 110 I CA -1.081 60.103 61.300 -0.193 0.000 1.113 110 I CB 1.808 39.671 38.000 -0.229 0.000 1.289 110 I HN 0.489 nan 8.210 nan 0.000 0.436 111 N N 3.980 122.075 118.700 -1.008 0.000 2.452 111 N HA 0.188 4.946 4.740 0.030 0.000 0.266 111 N C 0.777 175.944 175.510 -0.571 0.000 1.209 111 N CA 1.326 53.667 53.050 -1.182 0.000 0.929 111 N CB 0.544 38.085 38.487 -1.577 0.000 1.063 111 N HN 0.865 nan 8.380 nan 0.000 0.472 112 G N 2.179 110.704 108.800 -0.458 0.000 2.198 112 G HA2 -0.296 3.683 3.960 0.030 0.000 0.257 112 G HA3 -0.296 3.683 3.960 0.030 0.000 0.257 112 G C 0.884 175.620 174.900 -0.274 0.000 1.042 112 G CA 0.713 45.635 45.100 -0.295 0.000 0.791 112 G HN 0.846 nan 8.290 nan 0.000 0.502 113 S N -1.052 114.398 115.700 -0.417 0.000 2.425 113 S HA 0.068 4.556 4.470 0.030 0.000 0.225 113 S C 1.333 175.767 174.600 -0.277 0.000 1.024 113 S CA 1.314 59.293 58.200 -0.370 0.000 0.951 113 S CB -0.192 62.505 63.200 -0.839 0.000 0.796 113 S HN 1.450 nan 8.310 nan 0.000 0.498 114 N N -0.096 118.350 118.700 -0.424 0.000 2.994 114 N HA -0.114 4.644 4.740 0.030 0.000 0.221 114 N C -0.578 174.597 175.510 -0.558 0.000 0.900 114 N CA 0.846 53.663 53.050 -0.387 0.000 1.008 114 N CB -1.199 37.161 38.487 -0.212 0.000 1.053 114 N HN 0.837 nan 8.380 nan 0.000 0.580 115 W N 0.440 121.438 121.300 -0.504 0.000 2.689 115 W HA 0.654 5.336 4.660 0.036 0.000 0.340 115 W C -0.314 176.103 176.519 -0.170 0.000 1.060 115 W CA -0.516 56.581 57.345 -0.412 0.000 1.218 115 W CB 0.611 29.880 29.460 -0.318 0.000 1.410 115 W HN -0.085 nan 8.180 nan 0.000 0.528 116 E N 1.651 121.977 120.200 0.210 0.000 2.660 116 E HA 0.368 4.736 4.350 0.030 0.000 0.216 116 E C 0.506 177.365 176.600 0.432 0.000 0.986 116 E CA -0.058 56.458 56.400 0.195 0.000 1.037 116 E CB 1.334 31.040 29.700 0.011 0.000 1.041 116 E HN 0.646 nan 8.360 nan 0.000 0.480 117 G N 0.005 109.108 108.800 0.504 0.000 2.645 117 G HA2 0.663 4.641 3.960 0.030 0.000 0.292 117 G HA3 0.663 4.641 3.960 0.030 0.000 0.292 117 G C -1.717 173.305 174.900 0.203 0.000 1.415 117 G CA -0.690 44.598 45.100 0.313 0.000 0.785 117 G HN 0.077 nan 8.290 nan 0.000 0.483 118 I N -0.457 120.187 120.570 0.123 0.000 2.686 118 I HA 0.640 4.828 4.170 0.030 0.000 0.295 118 I C -1.664 174.555 176.117 0.170 0.000 1.114 118 I CA -1.199 60.136 61.300 0.060 0.000 1.038 118 I CB 2.234 40.337 38.000 0.173 0.000 1.238 118 I HN 0.451 nan 8.210 nan 0.000 0.420 119 L N 7.664 128.927 121.223 0.067 0.000 2.313 119 L HA 0.631 4.989 4.340 0.030 0.000 0.273 119 L C -0.056 176.817 176.870 0.005 0.000 1.028 119 L CA -0.093 54.776 54.840 0.050 0.000 0.871 119 L CB 0.896 42.857 42.059 -0.164 0.000 1.242 119 L HN 0.617 nan 8.230 nan 0.000 0.434 120 G N 4.923 113.788 108.800 0.108 0.000 2.360 120 G HA2 0.368 4.347 3.960 0.030 0.000 0.279 120 G HA3 0.368 4.347 3.960 0.030 0.000 0.279 120 G C 0.461 175.376 174.900 0.025 0.000 1.189 120 G CA -0.370 44.780 45.100 0.083 0.000 0.941 120 G HN 0.728 nan 8.290 nan 0.000 0.445 121 L N 2.044 123.235 121.223 -0.053 0.000 2.607 121 L HA 0.247 4.605 4.340 0.030 0.000 0.228 121 L C 1.951 178.803 176.870 -0.030 0.000 1.123 121 L CA -0.155 54.613 54.840 -0.119 0.000 0.890 121 L CB -0.070 41.725 42.059 -0.440 0.000 1.103 121 L HN 0.587 nan 8.230 nan 0.000 0.468 122 A N -0.672 122.109 122.820 -0.064 0.000 2.262 122 A HA 0.294 4.632 4.320 0.030 0.000 0.273 122 A C -0.553 176.809 177.584 -0.369 0.000 1.202 122 A CA -0.089 51.733 52.037 -0.359 0.000 0.811 122 A CB -0.032 18.824 19.000 -0.239 0.000 1.159 122 A HN 0.115 nan 8.150 nan 0.000 0.505 123 Y N -1.458 118.729 120.300 -0.189 0.000 2.300 123 Y HA 0.383 4.952 4.550 0.031 0.000 0.328 123 Y C 1.682 177.569 175.900 -0.022 0.000 1.270 123 Y CA 0.307 58.372 58.100 -0.058 0.000 1.352 123 Y CB 0.669 39.105 38.460 -0.040 0.000 1.286 123 Y HN 0.673 nan 8.280 nan 0.000 0.536 124 A N 0.689 123.624 122.820 0.191 0.000 2.032 124 A HA -0.247 4.091 4.320 0.030 0.000 0.221 124 A C 2.008 179.644 177.584 0.087 0.000 1.165 124 A CA 1.920 54.026 52.037 0.115 0.000 0.645 124 A CB -0.787 18.279 19.000 0.109 0.000 0.807 124 A HN 0.966 nan 8.150 nan 0.000 0.453 125 E N 0.008 120.273 120.200 0.109 0.000 2.171 125 E HA -0.201 4.167 4.350 0.030 0.000 0.197 125 E C 1.417 178.056 176.600 0.065 0.000 0.997 125 E CA 1.564 58.014 56.400 0.084 0.000 0.810 125 E CB -0.235 29.531 29.700 0.109 0.000 0.738 125 E HN 0.857 nan 8.360 nan 0.000 0.467 126 I N -2.768 117.812 120.570 0.016 0.000 3.914 126 I HA 0.419 4.607 4.170 0.030 0.000 0.333 126 I C 0.353 176.426 176.117 -0.073 0.000 1.449 126 I CA -0.655 60.600 61.300 -0.075 0.000 1.135 126 I CB 0.508 38.307 38.000 -0.335 0.000 1.073 126 I HN -0.117 nan 8.210 nan 0.000 0.401 127 A N 1.787 124.598 122.820 -0.015 0.000 2.351 127 A HA 0.683 5.021 4.320 0.030 0.000 0.257 127 A C 0.043 177.619 177.584 -0.013 0.000 1.087 127 A CA -0.392 51.646 52.037 0.001 0.000 0.798 127 A CB 0.520 19.548 19.000 0.046 0.000 1.033 127 A HN 0.351 nan 8.150 nan 0.000 0.488 128 R N 1.551 122.035 120.500 -0.027 0.000 2.664 128 R HA 0.402 4.760 4.340 0.030 0.000 0.286 128 R C -2.121 174.188 176.300 0.015 0.000 0.967 128 R CA -2.434 53.642 56.100 -0.040 0.000 0.933 128 R CB 0.948 31.163 30.300 -0.140 0.000 1.146 128 R HN 0.548 nan 8.270 nan 0.000 0.468 129 P HA -0.079 nan 4.420 nan 0.000 0.225 129 P C -0.303 177.006 177.300 0.015 0.000 1.156 129 P CA 1.141 64.252 63.100 0.017 0.000 0.787 129 P CB 0.541 32.260 31.700 0.033 0.000 0.802 130 D N -0.803 119.611 120.400 0.023 0.000 2.692 130 D HA -0.031 4.627 4.640 0.030 0.000 0.290 130 D C -0.539 175.780 176.300 0.031 0.000 1.281 130 D CA -0.418 53.595 54.000 0.023 0.000 0.804 130 D CB 0.055 40.869 40.800 0.022 0.000 1.331 130 D HN -0.222 nan 8.370 nan 0.000 0.432 131 D N -0.919 119.500 120.400 0.031 0.000 2.403 131 D HA -0.109 4.549 4.640 0.030 0.000 0.227 131 D C 1.425 177.750 176.300 0.043 0.000 0.995 131 D CA 1.024 55.048 54.000 0.040 0.000 0.928 131 D CB -0.155 40.667 40.800 0.037 0.000 0.887 131 D HN 0.283 nan 8.370 nan 0.000 0.529 132 S N -0.684 115.039 115.700 0.039 0.000 2.501 132 S HA -0.002 4.486 4.470 0.030 0.000 0.220 132 S C 0.778 175.407 174.600 0.048 0.000 0.997 132 S CA -0.577 57.646 58.200 0.038 0.000 0.919 132 S CB -0.350 62.869 63.200 0.032 0.000 0.778 132 S HN 0.241 nan 8.310 nan 0.000 0.523 133 L N 3.460 124.718 121.223 0.057 0.000 2.334 133 L HA 0.384 4.742 4.340 0.030 0.000 0.286 133 L C 0.158 177.078 176.870 0.082 0.000 1.108 133 L CA -0.265 54.619 54.840 0.073 0.000 0.875 133 L CB 0.090 42.199 42.059 0.084 0.000 1.246 133 L HN 0.305 nan 8.230 nan 0.000 0.439 134 E N 6.459 126.704 120.200 0.076 0.000 2.480 134 E HA 0.085 4.453 4.350 0.030 0.000 0.258 134 E C -2.152 174.508 176.600 0.100 0.000 0.984 134 E CA -1.326 55.119 56.400 0.075 0.000 0.930 134 E CB 0.585 30.314 29.700 0.049 0.000 0.936 134 E HN 0.442 nan 8.360 nan 0.000 0.466 135 P HA -0.026 nan 4.420 nan 0.000 0.272 135 P C -0.057 177.328 177.300 0.140 0.000 1.240 135 P CA -0.249 62.939 63.100 0.147 0.000 0.791 135 P CB 0.369 32.146 31.700 0.127 0.000 0.978 136 F N 1.201 121.172 119.950 0.036 0.000 2.069 136 F HA -0.224 4.323 4.527 0.033 0.000 0.298 136 F C 2.027 177.805 175.800 -0.038 0.000 1.113 136 F CA 1.537 59.503 58.000 -0.057 0.000 1.214 136 F CB -0.829 38.035 39.000 -0.227 0.000 0.978 136 F HN 0.186 nan 8.300 nan 0.000 0.474 137 F N 1.484 121.354 119.950 -0.134 0.000 2.161 137 F HA -0.232 4.312 4.527 0.029 0.000 0.300 137 F C 2.385 178.069 175.800 -0.194 0.000 1.089 137 F CA 2.144 60.018 58.000 -0.210 0.000 1.282 137 F CB -0.662 38.309 39.000 -0.048 0.000 1.010 137 F HN 0.079 nan 8.300 nan 0.000 0.485 138 D N -0.948 119.452 120.400 0.001 0.000 2.144 138 D HA -0.145 4.513 4.640 0.030 0.000 0.199 138 D C 2.349 178.559 176.300 -0.151 0.000 0.984 138 D CA 1.558 55.546 54.000 -0.019 0.000 0.834 138 D CB -0.072 40.763 40.800 0.059 0.000 0.955 138 D HN 0.268 nan 8.370 nan 0.000 0.465 139 S N 0.914 116.477 115.700 -0.228 0.000 2.355 139 S HA -0.122 4.366 4.470 0.030 0.000 0.222 139 S C 1.918 176.294 174.600 -0.373 0.000 1.031 139 S CA 0.266 58.312 58.200 -0.256 0.000 0.993 139 S CB -0.233 62.818 63.200 -0.247 0.000 0.859 139 S HN 0.136 nan 8.310 nan 0.000 0.453 140 L N 2.132 122.981 121.223 -0.625 0.000 1.990 140 L HA -0.085 4.273 4.340 0.030 0.000 0.213 140 L C 2.204 178.808 176.870 -0.445 0.000 1.072 140 L CA 1.758 56.220 54.840 -0.630 0.000 0.755 140 L CB -0.852 40.665 42.059 -0.904 0.000 0.889 140 L HN 0.146 nan 8.230 nan 0.000 0.432 141 V N -0.293 119.344 119.914 -0.461 0.000 2.490 141 V HA -0.288 3.850 4.120 0.030 0.000 0.250 141 V C 2.626 178.627 176.094 -0.155 0.000 1.061 141 V CA 2.078 64.213 62.300 -0.276 0.000 1.064 141 V CB -0.723 30.981 31.823 -0.199 0.000 0.670 141 V HN 0.541 nan 8.190 nan 0.000 0.461 142 K N -0.259 120.050 120.400 -0.152 0.000 2.116 142 K HA -0.129 4.209 4.320 0.030 0.000 0.203 142 K C 2.094 178.626 176.600 -0.114 0.000 1.052 142 K CA 1.220 57.449 56.287 -0.097 0.000 0.952 142 K CB 0.004 32.458 32.500 -0.076 0.000 0.729 142 K HN 0.489 nan 8.250 nan 0.000 0.446 143 Q N 0.091 119.797 119.800 -0.156 0.000 2.424 143 Q HA 0.004 4.362 4.340 0.030 0.000 0.204 143 Q C 0.415 176.291 176.000 -0.205 0.000 0.933 143 Q CA 0.833 56.541 55.803 -0.157 0.000 0.929 143 Q CB 0.907 29.555 28.738 -0.149 0.000 1.037 143 Q HN 0.386 nan 8.270 nan 0.000 0.511 144 T N -4.302 110.116 114.554 -0.227 0.000 2.742 144 T HA 0.272 4.640 4.350 0.030 0.000 0.282 144 T C 0.019 174.576 174.700 -0.238 0.000 1.025 144 T CA -0.753 61.180 62.100 -0.278 0.000 1.020 144 T CB 0.893 69.646 68.868 -0.192 0.000 1.317 144 T HN 0.099 nan 8.240 nan 0.000 0.538 145 H N -1.160 117.885 119.070 -0.042 0.000 2.549 145 H HA 0.452 5.027 4.556 0.031 0.000 0.279 145 H C 0.202 175.525 175.328 -0.008 0.000 1.018 145 H CA -0.523 55.513 56.048 -0.020 0.000 1.175 145 H CB 0.408 30.167 29.762 -0.005 0.000 1.485 145 H HN 0.212 nan 8.280 nan 0.000 0.543 146 V N 3.572 123.518 119.914 0.054 0.000 2.557 146 V HA -0.025 4.113 4.120 0.030 0.000 0.301 146 V C -1.819 174.306 176.094 0.052 0.000 1.026 146 V CA -1.187 61.139 62.300 0.044 0.000 1.137 146 V CB 0.398 32.190 31.823 -0.050 0.000 0.917 146 V HN 0.179 nan 8.190 nan 0.000 0.484 147 P HA 0.017 nan 4.420 nan 0.000 0.266 147 P C -0.027 177.378 177.300 0.176 0.000 1.195 147 P CA -0.116 63.066 63.100 0.135 0.000 0.768 147 P CB 0.259 32.056 31.700 0.161 0.000 0.838 148 N N 3.359 122.172 118.700 0.187 0.000 2.971 148 N HA 0.221 4.979 4.740 0.030 0.000 0.294 148 N C -1.025 174.711 175.510 0.377 0.000 1.210 148 N CA 0.100 53.342 53.050 0.320 0.000 1.157 148 N CB -1.301 37.330 38.487 0.240 0.000 1.450 148 N HN 0.236 nan 8.380 nan 0.000 0.527 149 L N -0.603 120.900 121.223 0.465 0.000 2.845 149 L HA 0.676 5.034 4.340 0.030 0.000 0.256 149 L C -1.738 175.293 176.870 0.268 0.000 0.968 149 L CA -1.283 53.684 54.840 0.212 0.000 0.944 149 L CB 0.498 42.593 42.059 0.060 0.000 1.494 149 L HN 0.016 nan 8.230 nan 0.000 0.419 150 F N -0.249 119.658 119.950 -0.073 0.000 2.645 150 F HA 0.984 5.530 4.527 0.032 0.000 0.310 150 F C -0.635 175.092 175.800 -0.123 0.000 1.102 150 F CA -0.272 57.662 58.000 -0.110 0.000 0.952 150 F CB 1.684 40.540 39.000 -0.240 0.000 1.326 150 F HN 0.829 nan 8.300 nan 0.000 0.456 151 S N 1.825 117.527 115.700 0.003 0.000 2.570 151 S HA 0.875 5.363 4.470 0.030 0.000 0.286 151 S C -1.493 173.141 174.600 0.057 0.000 1.099 151 S CA -0.848 57.253 58.200 -0.165 0.000 0.913 151 S CB 1.972 64.908 63.200 -0.440 0.000 1.085 151 S HN 0.847 nan 8.310 nan 0.000 0.480 152 L N 1.608 122.843 121.223 0.019 0.000 2.385 152 L HA 0.571 4.929 4.340 0.030 0.000 0.273 152 L C -0.480 176.472 176.870 0.137 0.000 0.990 152 L CA -0.411 54.486 54.840 0.094 0.000 0.821 152 L CB 2.121 44.230 42.059 0.083 0.000 1.279 152 L HN 0.774 nan 8.230 nan 0.000 0.412 153 Q N 4.663 124.547 119.800 0.141 0.000 2.401 153 Q HA 0.498 4.856 4.340 0.030 0.000 0.260 153 Q C -1.686 174.283 176.000 -0.051 0.000 1.034 153 Q CA -0.524 55.352 55.803 0.122 0.000 0.737 153 Q CB 1.276 30.068 28.738 0.089 0.000 1.227 153 Q HN 0.612 nan 8.270 nan 0.000 0.488 154 L N 3.366 124.508 121.223 -0.136 0.000 2.275 154 L HA 0.528 4.887 4.340 0.030 0.000 0.288 154 L C -0.685 176.121 176.870 -0.107 0.000 1.046 154 L CA -0.877 53.748 54.840 -0.357 0.000 0.805 154 L CB 1.348 43.032 42.059 -0.626 0.000 1.193 154 L HN 0.661 nan 8.230 nan 0.000 0.426 155 c N 2.950 121.565 118.600 0.026 0.000 2.301 155 c HA 0.635 5.223 4.570 0.030 0.000 0.323 155 c C 1.002 175.201 174.090 0.183 0.000 1.265 155 c CA -0.852 55.532 56.329 0.092 0.000 1.503 155 c CB 0.430 42.980 42.510 0.067 0.000 2.195 155 c HN 0.951 nan 8.230 nan 0.000 0.477 156 G N 1.790 110.675 108.800 0.141 0.000 2.547 156 G HA2 0.593 4.571 3.960 0.030 0.000 0.291 156 G HA3 0.593 4.571 3.960 0.030 0.000 0.291 156 G C 0.281 175.230 174.900 0.082 0.000 1.211 156 G CA -0.028 45.156 45.100 0.140 0.000 0.950 156 G HN 1.117 nan 8.290 nan 0.000 0.504 170 V N 0.740 120.622 119.914 -0.052 0.000 3.007 170 V HA 0.925 5.063 4.120 0.030 0.000 0.311 170 V C 0.299 176.367 176.094 -0.043 0.000 1.120 170 V CA 0.437 62.705 62.300 -0.053 0.000 0.980 170 V CB 1.746 33.473 31.823 -0.160 0.000 1.033 170 V HN 0.562 nan 8.190 nan 0.000 0.429 171 G N 1.300 110.146 108.800 0.078 0.000 2.782 171 G HA2 0.893 4.871 3.960 0.030 0.000 0.304 171 G HA3 0.893 4.871 3.960 0.030 0.000 0.304 171 G C -0.307 174.700 174.900 0.178 0.000 1.315 171 G CA 0.080 45.234 45.100 0.090 0.000 0.791 171 G HN 1.669 nan 8.290 nan 0.000 0.519 172 G N -1.441 107.403 108.800 0.073 0.000 2.368 172 G HA2 0.643 4.621 3.960 0.030 0.000 0.269 172 G HA3 0.643 4.621 3.960 0.030 0.000 0.269 172 G C -0.806 174.095 174.900 0.002 0.000 1.291 172 G CA 0.958 46.073 45.100 0.025 0.000 0.903 172 G HN 2.147 nan 8.290 nan 0.000 0.483 173 S N -1.593 114.105 115.700 -0.004 0.000 2.537 173 S HA 0.698 5.186 4.470 0.030 0.000 0.270 173 S C -0.812 173.809 174.600 0.036 0.000 1.142 173 S CA -0.299 57.910 58.200 0.015 0.000 0.870 173 S CB 1.886 65.100 63.200 0.022 0.000 1.112 173 S HN 1.465 nan 8.310 nan 0.000 0.466 174 M N 3.809 123.432 119.600 0.038 0.000 2.046 174 M HA 0.488 4.986 4.480 0.030 0.000 0.309 174 M C -1.775 174.566 176.300 0.068 0.000 0.935 174 M CA -0.865 54.464 55.300 0.049 0.000 0.915 174 M CB 0.520 33.117 32.600 -0.005 0.000 1.474 174 M HN 0.661 nan 8.290 nan 0.000 0.415 175 I N 6.416 127.031 120.570 0.075 0.000 2.322 175 I HA 0.231 4.419 4.170 0.030 0.000 0.292 175 I C -0.057 176.078 176.117 0.029 0.000 1.060 175 I CA -0.440 60.858 61.300 -0.003 0.000 1.309 175 I CB 0.155 38.078 38.000 -0.129 0.000 1.415 175 I HN 0.609 nan 8.210 nan 0.000 0.492 176 I N 5.538 126.160 120.570 0.088 0.000 2.337 176 I HA 0.291 4.479 4.170 0.030 0.000 0.291 176 I C 1.278 177.499 176.117 0.174 0.000 1.046 176 I CA 0.142 61.567 61.300 0.207 0.000 1.324 176 I CB 0.414 38.546 38.000 0.219 0.000 1.409 176 I HN 0.882 nan 8.210 nan 0.000 0.494 177 G N 4.317 113.260 108.800 0.240 0.000 2.141 177 G HA2 -0.060 3.918 3.960 0.030 0.000 0.231 177 G HA3 -0.060 3.918 3.960 0.030 0.000 0.231 177 G C 0.365 175.331 174.900 0.110 0.000 0.984 177 G CA -0.054 45.171 45.100 0.208 0.000 0.660 177 G HN 1.233 nan 8.290 nan 0.000 0.525 178 G N -1.296 107.413 108.800 -0.153 0.000 2.340 178 G HA2 0.586 4.564 3.960 0.030 0.000 0.299 178 G HA3 0.586 4.564 3.960 0.030 0.000 0.299 178 G C -1.464 173.185 174.900 -0.417 0.000 1.291 178 G CA -0.390 44.531 45.100 -0.298 0.000 0.841 178 G HN 0.783 nan 8.290 nan 0.000 0.500 179 I N 0.906 121.335 120.570 -0.236 0.000 2.465 179 I HA 0.358 4.546 4.170 0.030 0.000 0.291 179 I C -1.303 174.872 176.117 0.096 0.000 1.014 179 I CA -0.687 60.589 61.300 -0.040 0.000 1.093 179 I CB 2.223 40.226 38.000 0.005 0.000 1.267 179 I HN 0.348 nan 8.210 nan 0.000 0.431 180 D N 5.148 125.651 120.400 0.172 0.000 2.392 180 D HA 0.178 4.836 4.640 0.030 0.000 0.228 180 D C 1.025 177.406 176.300 0.135 0.000 1.074 180 D CA -0.238 53.895 54.000 0.222 0.000 0.838 180 D CB 0.841 41.734 40.800 0.155 0.000 1.067 180 D HN 0.490 nan 8.370 nan 0.000 0.511 181 H N 1.735 120.913 119.070 0.180 0.000 2.489 181 H HA -0.120 4.455 4.556 0.030 0.000 0.295 181 H C 1.721 176.915 175.328 -0.224 0.000 1.082 181 H CA 1.470 57.505 56.048 -0.023 0.000 1.295 181 H CB 0.363 30.103 29.762 -0.038 0.000 1.380 181 H HN 0.411 nan 8.280 nan 0.000 0.548 182 S N 0.295 115.987 115.700 -0.013 0.000 2.561 182 S HA 0.012 4.500 4.470 0.030 0.000 0.225 182 S C 1.878 176.391 174.600 -0.145 0.000 0.977 182 S CA 0.141 58.295 58.200 -0.076 0.000 0.926 182 S CB -0.371 62.816 63.200 -0.022 0.000 0.769 182 S HN 0.294 nan 8.310 nan 0.000 0.533 183 L N 0.368 121.450 121.223 -0.234 0.000 2.592 183 L HA 0.333 4.691 4.340 0.030 0.000 0.227 183 L C 0.384 177.097 176.870 -0.260 0.000 1.127 183 L CA -0.216 54.406 54.840 -0.363 0.000 0.884 183 L CB -0.406 41.192 42.059 -0.770 0.000 1.065 183 L HN 0.587 nan 8.230 nan 0.000 0.457 184 Y N -2.393 117.735 120.300 -0.288 0.000 2.670 184 Y HA 0.674 5.242 4.550 0.030 0.000 0.334 184 Y C -0.495 175.377 175.900 -0.046 0.000 1.185 184 Y CA -1.552 56.471 58.100 -0.128 0.000 1.053 184 Y CB 0.965 39.415 38.460 -0.018 0.000 1.298 184 Y HN -0.105 nan 8.280 nan 0.000 0.459 185 T N -0.981 113.604 114.554 0.051 0.000 2.906 185 T HA 0.792 5.160 4.350 0.030 0.000 0.295 185 T C 0.261 175.043 174.700 0.137 0.000 1.075 185 T CA -0.259 61.820 62.100 -0.036 0.000 1.005 185 T CB 1.100 69.938 68.868 -0.050 0.000 1.136 185 T HN 2.446 nan 8.240 nan 0.000 0.498 186 G N 1.405 110.259 108.800 0.091 0.000 2.693 186 G HA2 -0.004 3.974 3.960 0.030 0.000 0.226 186 G HA3 -0.004 3.974 3.960 0.030 0.000 0.226 186 G C -0.247 174.798 174.900 0.243 0.000 1.354 186 G CA -0.306 44.885 45.100 0.151 0.000 0.873 186 G HN 1.248 nan 8.290 nan 0.000 0.562 187 S N -0.772 115.050 115.700 0.204 0.000 2.654 187 S HA 0.685 5.173 4.470 0.030 0.000 0.283 187 S C 0.475 175.069 174.600 -0.010 0.000 1.180 187 S CA -0.557 57.702 58.200 0.098 0.000 1.021 187 S CB 1.421 64.582 63.200 -0.065 0.000 1.018 187 S HN 0.643 nan 8.310 nan 0.000 0.532 188 L N 1.574 122.664 121.223 -0.221 0.000 2.326 188 L HA 0.398 4.756 4.340 0.030 0.000 0.278 188 L C -1.160 175.291 176.870 -0.698 0.000 1.092 188 L CA -0.226 54.343 54.840 -0.451 0.000 0.810 188 L CB 0.657 42.368 42.059 -0.579 0.000 1.153 188 L HN 0.645 nan 8.230 nan 0.000 0.439 189 W N 2.408 123.301 121.300 -0.677 0.000 2.600 189 W HA 0.450 5.128 4.660 0.030 0.000 0.325 189 W C -0.838 175.103 176.519 -0.964 0.000 1.034 189 W CA -0.266 56.543 57.345 -0.893 0.000 1.226 189 W CB 1.115 29.701 29.460 -1.457 0.000 1.379 189 W HN 0.192 nan 8.180 nan 0.000 0.466 190 Y N 1.565 121.694 120.300 -0.284 0.000 2.387 190 Y HA 0.566 5.134 4.550 0.030 0.000 0.336 190 Y C 0.578 176.643 175.900 0.274 0.000 1.067 190 Y CA -0.773 57.312 58.100 -0.025 0.000 1.114 190 Y CB 2.130 40.549 38.460 -0.068 0.000 1.208 190 Y HN 0.143 nan 8.280 nan 0.000 0.458 191 T N 4.610 119.470 114.554 0.509 0.000 2.841 191 T HA 0.500 4.868 4.350 0.030 0.000 0.283 191 T C -2.879 171.991 174.700 0.283 0.000 1.000 191 T CA -2.604 59.763 62.100 0.444 0.000 0.977 191 T CB 1.031 70.132 68.868 0.388 0.000 0.979 191 T HN 0.244 nan 8.240 nan 0.000 0.446 192 P HA 0.267 nan 4.420 nan 0.000 0.269 192 P C -0.518 176.886 177.300 0.173 0.000 1.209 192 P CA -0.191 63.008 63.100 0.165 0.000 0.776 192 P CB 0.314 32.093 31.700 0.130 0.000 0.876 193 I N 3.558 124.231 120.570 0.173 0.000 2.308 193 I HA 0.141 4.329 4.170 0.030 0.000 0.293 193 I C 1.994 178.213 176.117 0.170 0.000 1.078 193 I CA -0.090 61.340 61.300 0.217 0.000 1.292 193 I CB 0.442 38.601 38.000 0.265 0.000 1.423 193 I HN 0.453 nan 8.210 nan 0.000 0.493 194 R N 5.935 126.546 120.500 0.186 0.000 2.083 194 R HA -0.063 4.295 4.340 0.030 0.000 0.237 194 R C 0.844 177.212 176.300 0.113 0.000 1.137 194 R CA 1.453 57.642 56.100 0.148 0.000 0.951 194 R CB 0.259 30.664 30.300 0.176 0.000 0.851 194 R HN 0.597 nan 8.270 nan 0.000 0.434 195 R N 0.084 120.688 120.500 0.172 0.000 2.626 195 R HA 0.123 4.481 4.340 0.030 0.000 0.274 195 R C -1.523 174.871 176.300 0.156 0.000 1.031 195 R CA -0.466 55.677 56.100 0.071 0.000 0.898 195 R CB 1.673 31.926 30.300 -0.078 0.000 1.222 195 R HN 0.062 nan 8.270 nan 0.000 0.455 196 E N 4.887 125.015 120.200 -0.121 0.000 1.802 196 E HA 0.069 4.437 4.350 0.030 0.000 0.265 196 E C -0.317 176.220 176.600 -0.105 0.000 1.168 196 E CA 0.032 56.128 56.400 -0.506 0.000 1.033 196 E CB 0.282 29.373 29.700 -1.014 0.000 1.095 196 E HN 0.496 nan 8.360 nan 0.000 0.436 197 W N 1.926 123.184 121.300 -0.070 0.000 4.558 197 W HA 0.150 4.828 4.660 0.031 0.000 0.167 197 W C -0.374 176.127 176.519 -0.030 0.000 3.435 197 W CA -0.229 57.101 57.345 -0.025 0.000 1.301 197 W CB -0.359 29.066 29.460 -0.057 0.000 2.030 197 W HN 0.025 nan 8.180 nan 0.000 0.464 198 Y N 0.564 120.608 120.300 -0.426 0.000 2.344 198 Y HA 0.360 4.927 4.550 0.030 0.000 0.330 198 Y C -0.178 175.629 175.900 -0.156 0.000 1.330 198 Y CA -0.461 57.386 58.100 -0.422 0.000 1.479 198 Y CB 0.219 38.257 38.460 -0.703 0.000 1.428 198 Y HN -0.156 nan 8.280 nan 0.000 0.544 199 Y N 1.006 121.481 120.300 0.291 0.000 2.632 199 Y HA 0.122 4.690 4.550 0.029 0.000 0.336 199 Y C 0.294 176.340 175.900 0.244 0.000 1.237 199 Y CA -0.376 57.923 58.100 0.331 0.000 1.595 199 Y CB -0.139 38.540 38.460 0.364 0.000 1.508 199 Y HN 0.419 nan 8.280 nan 0.000 0.480 200 E N 2.846 123.256 120.200 0.349 0.000 2.289 200 E HA 0.468 4.836 4.350 0.030 0.000 0.278 200 E C -0.781 175.980 176.600 0.268 0.000 1.032 200 E CA -0.592 55.985 56.400 0.294 0.000 0.854 200 E CB 0.854 30.820 29.700 0.443 0.000 1.046 200 E HN 0.403 nan 8.360 nan 0.000 0.409 201 V N 1.580 121.615 119.914 0.202 0.000 3.156 201 V HA 0.647 4.785 4.120 0.030 0.000 0.311 201 V C -0.549 175.619 176.094 0.124 0.000 1.208 201 V CA -1.021 61.376 62.300 0.163 0.000 1.063 201 V CB 1.637 33.546 31.823 0.143 0.000 1.098 201 V HN 0.656 nan 8.190 nan 0.000 0.452 202 I N 1.548 122.171 120.570 0.088 0.000 2.447 202 I HA 0.487 4.675 4.170 0.030 0.000 0.287 202 I C -0.766 175.361 176.117 0.016 0.000 1.023 202 I CA -0.431 60.914 61.300 0.074 0.000 1.083 202 I CB 1.877 39.929 38.000 0.087 0.000 1.245 202 I HN 0.506 nan 8.210 nan 0.000 0.434 203 I N 6.661 127.246 120.570 0.025 0.000 2.342 203 I HA 0.118 4.307 4.170 0.030 0.000 0.291 203 I C 1.133 177.287 176.117 0.062 0.000 1.010 203 I CA -0.255 61.030 61.300 -0.026 0.000 1.308 203 I CB 1.604 39.575 38.000 -0.048 0.000 1.400 203 I HN 0.489 nan 8.210 nan 0.000 0.488 204 V N 2.794 122.714 119.914 0.010 0.000 3.661 204 V HA 0.401 4.539 4.120 0.030 0.000 0.271 204 V C 0.531 176.655 176.094 0.049 0.000 1.315 204 V CA 0.069 62.400 62.300 0.052 0.000 1.072 204 V CB -0.125 31.700 31.823 0.004 0.000 0.830 204 V HN 0.875 nan 8.190 nan 0.000 0.443 205 R N -0.341 120.127 120.500 -0.052 0.000 2.644 205 R HA 0.648 5.007 4.340 0.030 0.000 0.257 205 R C -2.497 173.612 176.300 -0.319 0.000 1.082 205 R CA -0.356 55.640 56.100 -0.174 0.000 0.927 205 R CB 2.578 32.570 30.300 -0.513 0.000 1.258 205 R HN 0.063 nan 8.270 nan 0.000 0.459 206 V N 2.856 122.517 119.914 -0.420 0.000 2.638 206 V HA 0.501 4.639 4.120 0.030 0.000 0.306 206 V C -0.752 175.238 176.094 -0.172 0.000 1.052 206 V CA -0.728 61.334 62.300 -0.398 0.000 0.885 206 V CB 1.991 33.366 31.823 -0.747 0.000 0.999 206 V HN 0.765 nan 8.190 nan 0.000 0.424 207 E N 4.340 124.495 120.200 -0.076 0.000 2.293 207 E HA 0.697 5.065 4.350 0.030 0.000 0.270 207 E C -1.469 175.118 176.600 -0.022 0.000 0.879 207 E CA -0.715 55.669 56.400 -0.026 0.000 0.756 207 E CB 3.186 32.911 29.700 0.043 0.000 1.208 207 E HN 0.514 nan 8.360 nan 0.000 0.428 208 I N 2.369 122.932 120.570 -0.011 0.000 2.499 208 I HA 0.186 4.374 4.170 0.030 0.000 0.288 208 I C 0.051 176.185 176.117 0.028 0.000 1.048 208 I CA -0.652 60.652 61.300 0.007 0.000 1.062 208 I CB 1.675 39.666 38.000 -0.015 0.000 1.238 208 I HN 0.614 nan 8.210 nan 0.000 0.426 209 N N 4.368 123.102 118.700 0.057 0.000 2.708 209 N HA -0.214 4.544 4.740 0.030 0.000 0.251 209 N C 0.816 176.354 175.510 0.046 0.000 1.123 209 N CA 1.561 54.648 53.050 0.062 0.000 0.739 209 N CB -0.651 37.868 38.487 0.054 0.000 1.113 209 N HN 1.180 nan 8.380 nan 0.000 0.561 210 G N -2.553 106.272 108.800 0.042 0.000 2.205 210 G HA2 -0.324 3.654 3.960 0.030 0.000 0.261 210 G HA3 -0.324 3.654 3.960 0.030 0.000 0.261 210 G C -0.339 174.576 174.900 0.025 0.000 0.980 210 G CA 0.620 45.744 45.100 0.040 0.000 0.632 210 G HN 0.542 nan 8.290 nan 0.000 0.533 211 Q N 0.818 120.627 119.800 0.015 0.000 2.241 211 Q HA 0.484 4.842 4.340 0.030 0.000 0.254 211 Q C -0.629 175.364 176.000 -0.011 0.000 0.917 211 Q CA -0.536 55.268 55.803 0.001 0.000 0.919 211 Q CB 1.819 30.557 28.738 0.000 0.000 1.237 211 Q HN 0.418 nan 8.270 nan 0.000 0.434 212 D N 1.545 121.931 120.400 -0.023 0.000 2.304 212 D HA 0.093 4.751 4.640 0.030 0.000 0.250 212 D C 0.839 177.134 176.300 -0.008 0.000 1.107 212 D CA -0.204 53.775 54.000 -0.035 0.000 0.885 212 D CB 0.855 41.617 40.800 -0.064 0.000 1.192 212 D HN 0.444 nan 8.370 nan 0.000 0.436 213 L N 2.988 124.224 121.223 0.021 0.000 2.456 213 L HA -0.054 4.304 4.340 0.030 0.000 0.224 213 L C 1.256 178.157 176.870 0.053 0.000 1.148 213 L CA 0.399 55.272 54.840 0.056 0.000 0.825 213 L CB -0.577 41.561 42.059 0.131 0.000 0.937 213 L HN 0.642 nan 8.230 nan 0.000 0.450 214 K N -0.358 120.067 120.400 0.042 0.000 2.960 214 K HA -0.213 4.125 4.320 0.030 0.000 0.259 214 K C 0.182 176.768 176.600 -0.023 0.000 1.025 214 K CA 0.723 57.012 56.287 0.004 0.000 0.756 214 K CB -1.244 31.247 32.500 -0.014 0.000 1.221 214 K HN 0.360 nan 8.250 nan 0.000 0.483 215 M N 0.338 119.922 119.600 -0.027 0.000 2.267 215 M HA 0.106 4.604 4.480 0.030 0.000 0.303 215 M C 0.535 176.672 176.300 -0.271 0.000 1.164 215 M CA -0.545 54.655 55.300 -0.167 0.000 1.060 215 M CB 0.534 32.977 32.600 -0.262 0.000 1.455 215 M HN -0.013 nan 8.290 nan 0.000 0.483 216 D N 1.008 121.243 120.400 -0.275 0.000 2.371 216 D HA 0.025 4.684 4.640 0.030 0.000 0.256 216 D C 1.064 177.115 176.300 -0.414 0.000 1.193 216 D CA -0.300 53.556 54.000 -0.240 0.000 0.881 216 D CB 0.942 41.641 40.800 -0.168 0.000 1.143 216 D HN 0.801 nan 8.370 nan 0.000 0.473 217 c N 3.748 122.157 118.600 -0.318 0.000 2.400 217 c HA -0.080 4.508 4.570 0.030 0.000 0.291 217 c C 2.056 176.029 174.090 -0.194 0.000 1.372 217 c CA 0.092 56.240 56.329 -0.302 0.000 1.800 217 c CB -0.795 41.728 42.510 0.022 0.000 1.869 217 c HN 0.615 nan 8.230 nan 0.000 0.533 218 K N 0.693 121.011 120.400 -0.136 0.000 2.148 218 K HA -0.086 4.252 4.320 0.030 0.000 0.204 218 K C 2.208 178.786 176.600 -0.035 0.000 1.050 218 K CA 1.389 57.672 56.287 -0.007 0.000 0.942 218 K CB -0.126 32.398 32.500 0.040 0.000 0.724 218 K HN 0.536 nan 8.250 nan 0.000 0.446 219 E N 0.159 120.237 120.200 -0.205 0.000 2.153 219 E HA -0.182 4.186 4.350 0.030 0.000 0.194 219 E C 1.782 178.377 176.600 -0.009 0.000 0.988 219 E CA 1.309 57.611 56.400 -0.163 0.000 0.811 219 E CB -0.252 29.286 29.700 -0.270 0.000 0.746 219 E HN 0.546 nan 8.360 nan 0.000 0.466 220 Y N 0.729 121.045 120.300 0.027 0.000 2.421 220 Y HA -0.048 4.520 4.550 0.030 0.000 0.292 220 Y C 1.324 177.241 175.900 0.028 0.000 1.136 220 Y CA 0.338 58.448 58.100 0.017 0.000 1.255 220 Y CB 0.155 38.611 38.460 -0.007 0.000 0.991 220 Y HN 0.015 nan 8.280 nan 0.000 0.552 221 N N -0.895 117.917 118.700 0.186 0.000 2.401 221 N HA -0.003 4.756 4.740 0.030 0.000 0.264 221 N C -1.219 174.358 175.510 0.111 0.000 1.238 221 N CA -0.086 53.050 53.050 0.144 0.000 0.889 221 N CB 0.259 38.847 38.487 0.169 0.000 1.196 221 N HN 0.198 nan 8.380 nan 0.000 0.511 222 Y N 2.796 123.030 120.300 -0.110 0.000 2.404 222 Y HA 0.170 4.738 4.550 0.031 0.000 0.344 222 Y C 0.479 176.230 175.900 -0.249 0.000 0.970 222 Y CA -1.158 56.730 58.100 -0.354 0.000 1.180 222 Y CB 0.591 38.818 38.460 -0.389 0.000 1.138 222 Y HN 0.008 nan 8.280 nan 0.000 0.510 223 D N 3.721 123.686 120.400 -0.725 0.000 2.340 223 D HA 0.121 4.779 4.640 0.030 0.000 0.217 223 D C -0.575 175.732 176.300 0.012 0.000 1.081 223 D CA 0.014 53.704 54.000 -0.516 0.000 0.842 223 D CB -0.032 40.518 40.800 -0.417 0.000 0.934 223 D HN 0.612 nan 8.370 nan 0.000 0.511 224 K N -2.635 117.749 120.400 -0.026 0.000 2.772 224 K HA 0.525 4.863 4.320 0.030 0.000 0.292 224 K C -1.702 174.896 176.600 -0.003 0.000 1.049 224 K CA -0.858 55.472 56.287 0.071 0.000 0.846 224 K CB 0.743 33.295 32.500 0.087 0.000 1.514 224 K HN -0.182 nan 8.250 nan 0.000 0.373 225 S N 1.040 116.762 115.700 0.036 0.000 2.594 225 S HA 0.652 5.140 4.470 0.030 0.000 0.296 225 S C -0.601 174.011 174.600 0.020 0.000 1.124 225 S CA -0.847 57.362 58.200 0.015 0.000 1.011 225 S CB 0.572 63.802 63.200 0.050 0.000 1.016 225 S HN 0.571 nan 8.310 nan 0.000 0.485 226 I N -0.548 120.013 120.570 -0.015 0.000 2.934 226 I HA 0.794 4.982 4.170 0.030 0.000 0.306 226 I C -1.248 174.930 176.117 0.102 0.000 1.110 226 I CA -1.264 60.059 61.300 0.038 0.000 1.019 226 I CB 1.859 39.808 38.000 -0.085 0.000 1.227 226 I HN 0.248 nan 8.210 nan 0.000 0.434 227 V N 2.823 122.860 119.914 0.206 0.000 2.350 227 V HA 0.362 4.500 4.120 0.030 0.000 0.276 227 V C -0.920 175.321 176.094 0.246 0.000 1.028 227 V CA 0.090 62.524 62.300 0.224 0.000 0.860 227 V CB 0.817 32.784 31.823 0.240 0.000 0.990 227 V HN 0.742 nan 8.190 nan 0.000 0.453 228 D N 2.913 123.410 120.400 0.161 0.000 2.473 228 D HA 0.251 4.909 4.640 0.030 0.000 0.253 228 D C 1.114 177.464 176.300 0.084 0.000 1.233 228 D CA -0.120 53.954 54.000 0.124 0.000 0.908 228 D CB 1.943 42.793 40.800 0.083 0.000 1.170 228 D HN 0.459 nan 8.370 nan 0.000 0.558 229 S N 1.488 117.221 115.700 0.055 0.000 2.474 229 S HA -0.015 4.473 4.470 0.030 0.000 0.235 229 S C 1.765 176.377 174.600 0.020 0.000 0.997 229 S CA 0.578 58.788 58.200 0.016 0.000 0.949 229 S CB 0.030 63.196 63.200 -0.056 0.000 0.766 229 S HN 0.424 nan 8.310 nan 0.000 0.517 230 G N 0.288 109.087 108.800 -0.001 0.000 3.141 230 G HA2 0.319 4.297 3.960 0.030 0.000 0.218 230 G HA3 0.319 4.297 3.960 0.030 0.000 0.218 230 G C 0.017 174.910 174.900 -0.012 0.000 1.170 230 G CA -0.110 44.966 45.100 -0.040 0.000 0.769 230 G HN 0.462 nan 8.290 nan 0.000 0.546 231 T N -0.150 114.419 114.554 0.025 0.000 2.807 231 T HA 0.372 4.740 4.350 0.030 0.000 0.279 231 T C 1.230 175.961 174.700 0.051 0.000 0.993 231 T CA -0.372 61.745 62.100 0.028 0.000 0.970 231 T CB 2.024 70.904 68.868 0.021 0.000 0.950 231 T HN -0.040 nan 8.240 nan 0.000 0.441 232 T N 3.020 117.602 114.554 0.047 0.000 2.770 232 T HA 0.009 4.377 4.350 0.030 0.000 0.263 232 T C 1.127 175.859 174.700 0.053 0.000 1.039 232 T CA 0.880 63.018 62.100 0.064 0.000 1.142 232 T CB -0.037 68.863 68.868 0.052 0.000 0.868 232 T HN 0.415 nan 8.240 nan 0.000 0.435 233 N N 0.972 119.685 118.700 0.021 0.000 2.405 233 N HA 0.409 5.167 4.740 0.030 0.000 0.269 233 N C -0.794 174.715 175.510 -0.002 0.000 1.249 233 N CA -0.746 52.302 53.050 -0.004 0.000 0.974 233 N CB 0.258 38.717 38.487 -0.046 0.000 1.204 233 N HN 0.084 nan 8.380 nan 0.000 0.565 234 L N 0.758 121.964 121.223 -0.027 0.000 2.264 234 L HA 0.386 4.744 4.340 0.030 0.000 0.287 234 L C -0.467 176.377 176.870 -0.044 0.000 1.039 234 L CA -0.198 54.630 54.840 -0.020 0.000 0.829 234 L CB -0.029 42.016 42.059 -0.025 0.000 1.211 234 L HN 0.333 nan 8.230 nan 0.000 0.427 235 R N 5.760 126.237 120.500 -0.038 0.000 2.346 235 R HA 0.731 5.089 4.340 0.030 0.000 0.311 235 R C -1.194 175.089 176.300 -0.029 0.000 0.983 235 R CA -0.703 55.362 56.100 -0.058 0.000 0.880 235 R CB 1.435 31.690 30.300 -0.075 0.000 1.100 235 R HN 0.603 nan 8.270 nan 0.000 0.453 236 L N 3.429 124.652 121.223 -0.001 0.000 2.341 236 L HA 0.540 4.898 4.340 0.030 0.000 0.267 236 L C -2.357 174.549 176.870 0.060 0.000 1.009 236 L CA -2.776 52.099 54.840 0.058 0.000 0.819 236 L CB 2.211 44.356 42.059 0.142 0.000 1.323 236 L HN 0.283 nan 8.230 nan 0.000 0.425 237 P HA 0.004 nan 4.420 nan 0.000 0.267 237 P C 0.230 177.612 177.300 0.137 0.000 1.200 237 P CA -0.191 62.957 63.100 0.081 0.000 0.772 237 P CB 0.702 32.477 31.700 0.125 0.000 0.855 238 K N 3.860 124.331 120.400 0.117 0.000 2.030 238 K HA -0.325 4.013 4.320 0.030 0.000 0.222 238 K C 1.808 178.519 176.600 0.186 0.000 1.056 238 K CA 2.375 58.755 56.287 0.156 0.000 0.957 238 K CB -0.314 32.252 32.500 0.111 0.000 0.727 238 K HN 0.255 nan 8.250 nan 0.000 0.452 239 K N 0.090 120.564 120.400 0.122 0.000 2.032 239 K HA -0.152 4.186 4.320 0.030 0.000 0.209 239 K C 1.939 178.594 176.600 0.091 0.000 1.048 239 K CA 1.904 58.239 56.287 0.079 0.000 0.927 239 K CB -0.040 32.476 32.500 0.026 0.000 0.712 239 K HN 0.144 nan 8.250 nan 0.000 0.441 240 V N 1.058 121.052 119.914 0.132 0.000 2.427 240 V HA -0.210 3.928 4.120 0.030 0.000 0.248 240 V C 2.072 178.242 176.094 0.127 0.000 1.051 240 V CA 1.761 64.153 62.300 0.154 0.000 1.048 240 V CB -0.686 31.270 31.823 0.221 0.000 0.666 240 V HN 0.340 nan 8.190 nan 0.000 0.456 241 F N 1.560 121.529 119.950 0.032 0.000 2.095 241 F HA -0.184 4.362 4.527 0.031 0.000 0.298 241 F C 2.343 178.153 175.800 0.017 0.000 1.104 241 F CA 2.115 60.127 58.000 0.021 0.000 1.232 241 F CB -0.340 38.676 39.000 0.026 0.000 0.987 241 F HN 0.216 nan 8.300 nan 0.000 0.475 242 E N 0.349 120.495 120.200 -0.090 0.000 2.038 242 E HA -0.230 4.138 4.350 0.030 0.000 0.195 242 E C 2.393 178.858 176.600 -0.224 0.000 1.000 242 E CA 1.248 57.529 56.400 -0.200 0.000 0.803 242 E CB -0.570 29.118 29.700 -0.020 0.000 0.750 242 E HN 0.497 nan 8.360 nan 0.000 0.448 243 A N 1.359 124.109 122.820 -0.116 0.000 1.933 243 A HA -0.130 4.208 4.320 0.030 0.000 0.218 243 A C 2.350 179.851 177.584 -0.137 0.000 1.175 243 A CA 1.718 53.697 52.037 -0.097 0.000 0.628 243 A CB -0.585 18.399 19.000 -0.026 0.000 0.814 243 A HN 0.300 nan 8.150 nan 0.000 0.444 244 A N -0.604 122.117 122.820 -0.165 0.000 1.873 244 A HA 0.034 4.372 4.320 0.030 0.000 0.215 244 A C 2.210 179.648 177.584 -0.244 0.000 1.186 244 A CA 1.668 53.603 52.037 -0.171 0.000 0.616 244 A CB -0.926 17.991 19.000 -0.137 0.000 0.823 244 A HN 0.381 nan 8.150 nan 0.000 0.442 245 V N 0.505 120.168 119.914 -0.417 0.000 2.343 245 V HA -0.283 3.856 4.120 0.030 0.000 0.247 245 V C 2.541 178.331 176.094 -0.508 0.000 1.051 245 V CA 2.397 64.389 62.300 -0.514 0.000 1.036 245 V CB -0.700 30.699 31.823 -0.707 0.000 0.654 245 V HN 0.702 nan 8.190 nan 0.000 0.451 246 K N 0.057 120.234 120.400 -0.371 0.000 2.032 246 K HA -0.238 4.100 4.320 0.030 0.000 0.209 246 K C 2.501 178.969 176.600 -0.220 0.000 1.048 246 K CA 1.998 58.116 56.287 -0.282 0.000 0.927 246 K CB -0.344 32.043 32.500 -0.189 0.000 0.712 246 K HN 0.421 nan 8.250 nan 0.000 0.441 247 S N 0.451 116.050 115.700 -0.168 0.000 2.355 247 S HA -0.079 4.410 4.470 0.030 0.000 0.222 247 S C 1.976 176.528 174.600 -0.081 0.000 1.031 247 S CA 1.116 59.256 58.200 -0.100 0.000 0.993 247 S CB -0.269 62.891 63.200 -0.068 0.000 0.859 247 S HN 0.373 nan 8.310 nan 0.000 0.453 248 I N 1.159 121.667 120.570 -0.103 0.000 2.286 248 I HA -0.156 4.032 4.170 0.030 0.000 0.248 248 I C 2.676 178.772 176.117 -0.035 0.000 1.115 248 I CA 1.369 62.671 61.300 0.003 0.000 1.392 248 I CB -0.327 37.711 38.000 0.063 0.000 1.065 248 I HN 0.354 nan 8.210 nan 0.000 0.418 249 K N 1.214 121.418 120.400 -0.327 0.000 2.097 249 K HA -0.132 4.206 4.320 0.030 0.000 0.205 249 K C 2.208 178.766 176.600 -0.072 0.000 1.050 249 K CA 1.284 57.367 56.287 -0.340 0.000 0.938 249 K CB -0.027 32.073 32.500 -0.667 0.000 0.718 249 K HN 0.277 nan 8.250 nan 0.000 0.442 250 A N 0.950 123.719 122.820 -0.085 0.000 1.898 250 A HA -0.034 4.304 4.320 0.030 0.000 0.216 250 A C 2.244 179.833 177.584 0.009 0.000 1.181 250 A CA 1.622 53.640 52.037 -0.030 0.000 0.620 250 A CB -0.677 18.297 19.000 -0.045 0.000 0.819 250 A HN 0.420 nan 8.150 nan 0.000 0.442 251 A N -0.107 122.725 122.820 0.019 0.000 2.172 251 A HA 0.100 4.438 4.320 0.030 0.000 0.216 251 A C 1.768 179.369 177.584 0.029 0.000 1.154 251 A CA 1.712 53.771 52.037 0.036 0.000 0.701 251 A CB -0.505 18.534 19.000 0.066 0.000 0.789 251 A HN 1.073 nan 8.150 nan 0.000 0.465 252 S N -2.023 113.711 115.700 0.057 0.000 2.809 252 S HA 0.235 4.723 4.470 0.030 0.000 0.248 252 S C 0.877 175.595 174.600 0.197 0.000 1.071 252 S CA 0.444 58.670 58.200 0.045 0.000 1.059 252 S CB -0.022 63.152 63.200 -0.043 0.000 0.923 252 S HN 0.260 nan 8.310 nan 0.000 0.516 253 S N 2.258 118.036 115.700 0.129 0.000 2.481 253 S HA -0.091 4.397 4.470 0.030 0.000 0.231 253 S C 2.042 176.709 174.600 0.111 0.000 0.996 253 S CA 1.596 59.880 58.200 0.141 0.000 0.942 253 S CB -0.815 62.427 63.200 0.070 0.000 0.768 253 S HN 0.859 nan 8.310 nan 0.000 0.520 254 T N -1.125 113.472 114.554 0.072 0.000 2.977 254 T HA 0.034 4.402 4.350 0.030 0.000 0.271 254 T C 0.601 175.313 174.700 0.020 0.000 1.105 254 T CA 0.699 62.815 62.100 0.027 0.000 1.116 254 T CB -0.154 68.708 68.868 -0.010 0.000 0.878 254 T HN 0.552 nan 8.240 nan 0.000 0.509 255 E N 0.060 120.305 120.200 0.075 0.000 2.359 255 E HA 0.498 4.866 4.350 0.030 0.000 0.266 255 E C -1.222 175.287 176.600 -0.152 0.000 0.920 255 E CA -1.107 55.247 56.400 -0.076 0.000 0.788 255 E CB 1.678 31.296 29.700 -0.137 0.000 1.279 255 E HN 0.162 nan 8.360 nan 0.000 0.438 256 K N 2.474 122.627 120.400 -0.412 0.000 2.185 256 K HA 0.380 4.718 4.320 0.030 0.000 0.269 256 K C -1.660 174.560 176.600 -0.633 0.000 0.987 256 K CA -0.416 55.697 56.287 -0.289 0.000 0.865 256 K CB 0.510 32.915 32.500 -0.159 0.000 1.090 256 K HN 0.277 nan 8.250 nan 0.000 0.450 257 F N 4.104 124.105 119.950 0.085 0.000 2.547 257 F HA 0.357 4.902 4.527 0.030 0.000 0.316 257 F C -2.030 173.803 175.800 0.054 0.000 1.121 257 F CA -2.368 55.602 58.000 -0.051 0.000 0.911 257 F CB 1.463 40.359 39.000 -0.173 0.000 1.179 257 F HN 0.458 nan 8.300 nan 0.000 0.443 258 P HA 0.025 nan 4.420 nan 0.000 0.266 258 P C 0.435 177.877 177.300 0.237 0.000 1.195 258 P CA 0.122 63.307 63.100 0.142 0.000 0.768 258 P CB 0.813 32.550 31.700 0.063 0.000 0.838 259 D N 2.057 122.620 120.400 0.271 0.000 2.221 259 D HA -0.135 4.523 4.640 0.030 0.000 0.204 259 D C 1.991 178.453 176.300 0.270 0.000 0.982 259 D CA 1.911 56.119 54.000 0.347 0.000 0.857 259 D CB -0.538 40.409 40.800 0.244 0.000 0.934 259 D HN 0.479 nan 8.370 nan 0.000 0.475 260 G N -0.895 108.017 108.800 0.187 0.000 2.470 260 G HA2 -0.247 3.731 3.960 0.030 0.000 0.220 260 G HA3 -0.247 3.731 3.960 0.030 0.000 0.220 260 G C 1.349 176.342 174.900 0.155 0.000 1.121 260 G CA 0.574 45.766 45.100 0.153 0.000 0.766 260 G HN 0.366 nan 8.290 nan 0.000 0.553 261 F N 0.391 120.305 119.950 -0.061 0.000 2.128 261 F HA 0.063 4.608 4.527 0.030 0.000 0.295 261 F C 2.113 177.789 175.800 -0.206 0.000 1.100 261 F CA 0.725 58.599 58.000 -0.211 0.000 1.260 261 F CB -0.358 38.369 39.000 -0.455 0.000 1.009 261 F HN 0.230 nan 8.300 nan 0.000 0.476 262 W N 0.454 121.679 121.300 -0.124 0.000 2.611 262 W HA 0.016 4.694 4.660 0.030 0.000 0.251 262 W C 1.523 178.128 176.519 0.144 0.000 1.265 262 W CA 0.243 57.433 57.345 -0.257 0.000 1.295 262 W CB -0.352 29.028 29.460 -0.133 0.000 1.129 262 W HN -0.008 nan 8.180 nan 0.000 0.630 263 L N 0.292 121.692 121.223 0.295 0.000 2.607 263 L HA 0.332 4.690 4.340 0.030 0.000 0.228 263 L C 1.743 178.719 176.870 0.176 0.000 1.123 263 L CA 0.498 55.494 54.840 0.260 0.000 0.890 263 L CB -0.709 41.465 42.059 0.192 0.000 1.103 263 L HN 0.191 nan 8.230 nan 0.000 0.468 264 G N 0.522 109.417 108.800 0.158 0.000 2.160 264 G HA2 -0.277 3.701 3.960 0.030 0.000 0.251 264 G HA3 -0.277 3.701 3.960 0.030 0.000 0.251 264 G C 0.566 175.517 174.900 0.084 0.000 1.008 264 G CA 0.755 45.917 45.100 0.104 0.000 0.724 264 G HN 0.499 nan 8.290 nan 0.000 0.514 265 E N -0.833 119.423 120.200 0.093 0.000 2.175 265 E HA 0.156 4.524 4.350 0.030 0.000 0.193 265 E C 0.956 177.618 176.600 0.103 0.000 0.962 265 E CA -0.266 56.187 56.400 0.089 0.000 0.981 265 E CB 0.013 29.764 29.700 0.085 0.000 1.093 265 E HN 0.367 nan 8.360 nan 0.000 0.483 266 Q N 1.475 121.348 119.800 0.121 0.000 2.361 266 Q HA 0.160 4.518 4.340 0.030 0.000 0.276 266 Q C -0.577 175.542 176.000 0.199 0.000 1.022 266 Q CA 0.283 56.160 55.803 0.122 0.000 0.898 266 Q CB 0.508 29.313 28.738 0.111 0.000 1.246 266 Q HN 0.220 nan 8.270 nan 0.000 0.410 267 L N -0.503 120.786 121.223 0.109 0.000 2.322 267 L HA 0.743 5.101 4.340 0.030 0.000 0.281 267 L C -0.739 176.081 176.870 -0.083 0.000 1.014 267 L CA -1.270 53.635 54.840 0.109 0.000 0.815 267 L CB 1.272 43.366 42.059 0.057 0.000 1.247 267 L HN 0.188 nan 8.230 nan 0.000 0.421 268 V N 2.425 122.196 119.914 -0.240 0.000 2.509 268 V HA 0.412 4.550 4.120 0.030 0.000 0.284 268 V C 0.173 175.900 176.094 -0.612 0.000 1.047 268 V CA -0.117 61.819 62.300 -0.607 0.000 0.952 268 V CB 1.351 32.546 31.823 -1.047 0.000 0.988 268 V HN 0.998 nan 8.190 nan 0.000 0.469 269 c N 3.884 122.066 118.600 -0.697 0.000 2.667 269 c HA 0.734 5.322 4.570 0.030 0.000 0.323 269 c C -0.769 172.930 174.090 -0.650 0.000 1.214 269 c CA -1.022 55.014 56.329 -0.488 0.000 1.721 269 c CB 1.688 44.044 42.510 -0.258 0.000 2.275 269 c HN 0.878 nan 8.230 nan 0.000 0.491 270 W N 0.446 121.741 121.300 -0.007 0.000 3.107 270 W HA 0.369 5.047 4.660 0.030 0.000 0.331 270 W C -0.715 175.789 176.519 -0.026 0.000 1.204 270 W CA -0.536 56.792 57.345 -0.028 0.000 1.184 270 W CB 0.964 30.404 29.460 -0.034 0.000 1.421 270 W HN 0.707 nan 8.180 nan 0.000 0.544 271 Q N 1.336 121.253 119.800 0.194 0.000 2.304 271 Q HA 0.197 4.555 4.340 0.030 0.000 0.301 271 Q C 0.594 176.656 176.000 0.103 0.000 1.063 271 Q CA 0.339 56.202 55.803 0.101 0.000 0.947 271 Q CB 0.460 29.239 28.738 0.068 0.000 1.201 271 Q HN 0.408 nan 8.270 nan 0.000 0.389 272 A N 2.720 125.581 122.820 0.070 0.000 2.567 272 A HA 0.207 4.545 4.320 0.030 0.000 0.263 272 A C 1.237 178.865 177.584 0.073 0.000 1.030 272 A CA 0.855 52.932 52.037 0.068 0.000 0.833 272 A CB -1.047 17.979 19.000 0.042 0.000 0.924 272 A HN 1.115 nan 8.150 nan 0.000 0.518 273 G N 2.196 111.054 108.800 0.097 0.000 2.212 273 G HA2 -0.094 3.884 3.960 0.030 0.000 0.255 273 G HA3 -0.094 3.884 3.960 0.030 0.000 0.255 273 G C 0.530 175.453 174.900 0.039 0.000 1.062 273 G CA 0.997 46.148 45.100 0.085 0.000 0.815 273 G HN 2.348 nan 8.290 nan 0.000 0.497 274 T N -3.621 110.940 114.554 0.012 0.000 3.209 274 T HA 0.374 4.742 4.350 0.030 0.000 0.295 274 T C 0.704 175.235 174.700 -0.281 0.000 0.977 274 T CA 0.763 62.819 62.100 -0.073 0.000 0.922 274 T CB 0.460 69.325 68.868 -0.005 0.000 1.152 274 T HN 0.461 nan 8.240 nan 0.000 0.527 275 T N 6.079 120.402 114.554 -0.385 0.000 2.831 275 T HA 0.184 4.552 4.350 0.030 0.000 0.291 275 T C -2.141 171.876 174.700 -1.139 0.000 0.981 275 T CA -0.505 61.003 62.100 -0.986 0.000 1.174 275 T CB 0.655 68.771 68.868 -1.254 0.000 0.929 275 T HN 0.231 nan 8.240 nan 0.000 0.532 276 P HA 0.067 nan 4.420 nan 0.000 0.231 276 P C 0.294 177.317 177.300 -0.463 0.000 1.756 276 P CA -0.252 62.412 63.100 -0.728 0.000 0.990 276 P CB -0.291 30.985 31.700 -0.706 0.000 1.973 277 W N 2.337 123.503 121.300 -0.223 0.000 2.317 277 W HA -0.256 4.422 4.660 0.029 0.000 0.318 277 W C 2.238 178.726 176.519 -0.052 0.000 1.227 277 W CA 1.391 58.696 57.345 -0.067 0.000 1.269 277 W CB -1.349 28.045 29.460 -0.109 0.000 1.155 277 W HN 0.302 nan 8.180 nan 0.000 0.484 278 N N 0.136 118.884 118.700 0.079 0.000 2.417 278 N HA -0.207 4.551 4.740 0.030 0.000 0.187 278 N C 1.587 177.067 175.510 -0.049 0.000 1.027 278 N CA 0.951 53.989 53.050 -0.019 0.000 0.891 278 N CB -0.459 37.932 38.487 -0.160 0.000 0.956 278 N HN 0.122 nan 8.380 nan 0.000 0.442 279 I N 0.214 120.691 120.570 -0.156 0.000 2.876 279 I HA 0.077 4.265 4.170 0.030 0.000 0.264 279 I C -0.106 175.845 176.117 -0.277 0.000 1.204 279 I CA 0.302 61.434 61.300 -0.279 0.000 1.485 279 I CB -0.509 37.205 38.000 -0.477 0.000 1.103 279 I HN -0.008 nan 8.210 nan 0.000 0.446 280 F N 3.712 123.729 119.950 0.112 0.000 2.411 280 F HA 0.363 4.908 4.527 0.031 0.000 0.350 280 F C -1.711 174.221 175.800 0.220 0.000 1.114 280 F CA -2.847 55.281 58.000 0.212 0.000 1.135 280 F CB 0.118 39.273 39.000 0.258 0.000 1.120 280 F HN -0.055 nan 8.300 nan 0.000 0.495 281 P HA 0.167 nan 4.420 nan 0.000 0.274 281 P C -0.694 176.809 177.300 0.337 0.000 1.237 281 P CA -0.228 63.042 63.100 0.284 0.000 0.793 281 P CB 1.508 33.328 31.700 0.201 0.000 0.977 282 V N 0.108 120.156 119.914 0.224 0.000 2.785 282 V HA 0.497 4.635 4.120 0.030 0.000 0.300 282 V C 0.181 176.371 176.094 0.160 0.000 1.062 282 V CA -0.674 61.753 62.300 0.211 0.000 1.029 282 V CB 0.538 32.441 31.823 0.133 0.000 1.024 282 V HN 0.297 nan 8.190 nan 0.000 0.477 283 I N 2.809 123.469 120.570 0.151 0.000 2.378 283 I HA 0.471 4.659 4.170 0.030 0.000 0.291 283 I C 0.046 176.164 176.117 0.002 0.000 0.992 283 I CA -0.126 61.206 61.300 0.053 0.000 1.154 283 I CB 1.910 39.921 38.000 0.019 0.000 1.315 283 I HN 0.679 nan 8.210 nan 0.000 0.448 284 S N 6.965 122.634 115.700 -0.051 0.000 2.478 284 S HA 0.623 5.111 4.470 0.030 0.000 0.312 284 S C -0.451 174.044 174.600 -0.175 0.000 1.094 284 S CA -0.594 57.521 58.200 -0.142 0.000 1.081 284 S CB 1.193 64.291 63.200 -0.170 0.000 1.007 284 S HN 0.350 nan 8.310 nan 0.000 0.475 285 L N 3.890 124.942 121.223 -0.285 0.000 2.305 285 L HA 0.488 4.847 4.340 0.030 0.000 0.284 285 L C -1.296 175.315 176.870 -0.432 0.000 1.013 285 L CA -0.780 53.879 54.840 -0.301 0.000 0.819 285 L CB 0.709 42.575 42.059 -0.321 0.000 1.227 285 L HN 0.601 nan 8.230 nan 0.000 0.417 286 Y N 3.998 124.014 120.300 -0.472 0.000 2.327 286 Y HA 0.481 5.049 4.550 0.030 0.000 0.336 286 Y C 0.157 175.740 175.900 -0.530 0.000 1.035 286 Y CA -0.313 57.467 58.100 -0.534 0.000 1.165 286 Y CB 1.066 39.261 38.460 -0.442 0.000 1.181 286 Y HN 0.362 nan 8.280 nan 0.000 0.494 287 L N 4.159 124.979 121.223 -0.671 0.000 2.334 287 L HA 0.487 4.845 4.340 0.030 0.000 0.273 287 L C 0.126 176.769 176.870 -0.378 0.000 1.013 287 L CA -1.136 53.349 54.840 -0.592 0.000 0.816 287 L CB 1.681 43.209 42.059 -0.884 0.000 1.278 287 L HN 0.611 nan 8.230 nan 0.000 0.431 288 M N 1.377 120.907 119.600 -0.117 0.000 2.248 288 M HA 0.151 4.649 4.480 0.030 0.000 0.343 288 M C 0.521 176.918 176.300 0.163 0.000 1.243 288 M CA 0.484 55.805 55.300 0.035 0.000 1.025 288 M CB 0.655 33.297 32.600 0.070 0.000 1.759 288 M HN 0.753 nan 8.290 nan 0.000 0.452 289 G N 3.260 112.207 108.800 0.244 0.000 2.543 289 G HA2 0.248 4.226 3.960 0.030 0.000 0.267 289 G HA3 0.248 4.226 3.960 0.030 0.000 0.267 289 G C -0.020 175.049 174.900 0.280 0.000 1.406 289 G CA -0.334 45.004 45.100 0.397 0.000 1.048 289 G HN 0.877 nan 8.290 nan 0.000 0.548 290 E N -1.670 118.685 120.200 0.258 0.000 2.340 290 E HA 0.117 4.486 4.350 0.030 0.000 0.194 290 E C 0.816 177.485 176.600 0.115 0.000 0.996 290 E CA 0.094 56.589 56.400 0.159 0.000 0.869 290 E CB 0.672 30.440 29.700 0.114 0.000 0.835 290 E HN 0.301 nan 8.360 nan 0.000 0.493 291 V N -1.575 118.418 119.914 0.132 0.000 3.019 291 V HA 0.387 4.525 4.120 0.030 0.000 0.317 291 V C 0.245 176.399 176.094 0.100 0.000 1.094 291 V CA -1.125 61.234 62.300 0.098 0.000 1.000 291 V CB 1.540 33.416 31.823 0.090 0.000 1.060 291 V HN -0.174 nan 8.190 nan 0.000 0.443 292 T N 3.056 117.654 114.554 0.075 0.000 2.849 292 T HA 0.073 4.441 4.350 0.030 0.000 0.289 292 T C 0.840 175.586 174.700 0.076 0.000 1.010 292 T CA 1.657 63.797 62.100 0.067 0.000 1.161 292 T CB -1.026 67.871 68.868 0.050 0.000 0.989 292 T HN 1.057 nan 8.240 nan 0.000 0.523 293 N N 0.591 119.336 118.700 0.074 0.000 2.714 293 N HA -0.191 4.567 4.740 0.030 0.000 0.250 293 N C -0.074 175.499 175.510 0.105 0.000 1.117 293 N CA 0.346 53.442 53.050 0.076 0.000 0.719 293 N CB -0.317 38.206 38.487 0.061 0.000 1.081 293 N HN 0.612 nan 8.380 nan 0.000 0.557 294 Q N 1.339 121.219 119.800 0.133 0.000 2.333 294 Q HA 0.532 4.890 4.340 0.030 0.000 0.267 294 Q C -0.749 175.386 176.000 0.225 0.000 1.012 294 Q CA -0.235 55.679 55.803 0.184 0.000 0.824 294 Q CB 1.961 30.820 28.738 0.201 0.000 1.290 294 Q HN 0.265 nan 8.270 nan 0.000 0.449 295 S N 2.698 118.554 115.700 0.260 0.000 2.811 295 S HA 0.902 5.391 4.470 0.030 0.000 0.311 295 S C -0.666 174.133 174.600 0.332 0.000 1.152 295 S CA -0.637 57.707 58.200 0.240 0.000 0.864 295 S CB 1.361 64.638 63.200 0.128 0.000 1.226 295 S HN 0.605 nan 8.310 nan 0.000 0.541 296 F N -1.410 118.544 119.950 0.007 0.000 2.685 296 F HA 0.874 5.419 4.527 0.030 0.000 0.315 296 F C -0.943 174.589 175.800 -0.446 0.000 1.126 296 F CA -1.263 56.597 58.000 -0.233 0.000 0.950 296 F CB 1.306 40.009 39.000 -0.494 0.000 1.360 296 F HN 0.975 nan 8.300 nan 0.000 0.469 297 R N 2.046 122.220 120.500 -0.542 0.000 2.744 297 R HA 0.847 5.205 4.340 0.030 0.000 0.279 297 R C -1.643 174.339 176.300 -0.531 0.000 0.977 297 R CA -0.962 54.598 56.100 -0.900 0.000 0.906 297 R CB 2.540 31.850 30.300 -1.650 0.000 1.197 297 R HN 0.989 nan 8.270 nan 0.000 0.463 298 I N -0.598 119.634 120.570 -0.563 0.000 2.474 298 I HA 0.535 4.723 4.170 0.030 0.000 0.294 298 I C -1.012 174.980 176.117 -0.207 0.000 1.005 298 I CA -0.792 60.253 61.300 -0.426 0.000 1.113 298 I CB 2.498 40.001 38.000 -0.827 0.000 1.289 298 I HN 0.521 nan 8.210 nan 0.000 0.436 299 T N 7.247 121.831 114.554 0.050 0.000 2.807 299 T HA 0.622 4.990 4.350 0.030 0.000 0.279 299 T C -0.114 174.717 174.700 0.218 0.000 0.993 299 T CA -0.446 61.702 62.100 0.079 0.000 0.970 299 T CB 1.445 70.335 68.868 0.037 0.000 0.950 299 T HN 0.632 nan 8.240 nan 0.000 0.441 300 I N 1.169 121.841 120.570 0.170 0.000 2.493 300 I HA 0.666 4.854 4.170 0.030 0.000 0.298 300 I C -0.709 175.491 176.117 0.138 0.000 0.998 300 I CA -1.267 60.132 61.300 0.166 0.000 1.137 300 I CB 1.145 39.271 38.000 0.210 0.000 1.310 300 I HN 0.410 nan 8.210 nan 0.000 0.445 301 L N 4.903 126.147 121.223 0.035 0.000 2.431 301 L HA 0.469 4.827 4.340 0.030 0.000 0.260 301 L C -1.640 175.095 176.870 -0.226 0.000 1.098 301 L CA -1.651 53.166 54.840 -0.038 0.000 0.800 301 L CB 0.567 42.554 42.059 -0.120 0.000 1.210 301 L HN 0.364 nan 8.230 nan 0.000 0.465 302 P HA -0.155 nan 4.420 nan 0.000 0.219 302 P C 0.986 177.899 177.300 -0.645 0.000 1.146 302 P CA 0.997 63.591 63.100 -0.844 0.000 0.808 302 P CB 0.176 31.795 31.700 -0.135 0.000 0.779 303 Q N -1.211 118.187 119.800 -0.670 0.000 2.443 303 Q HA -0.179 4.179 4.340 0.030 0.000 0.213 303 Q C 1.956 177.778 176.000 -0.298 0.000 0.982 303 Q CA 1.295 56.672 55.803 -0.710 0.000 0.894 303 Q CB -0.423 27.827 28.738 -0.815 0.000 0.947 303 Q HN 0.343 nan 8.270 nan 0.000 0.480 304 Q N -1.694 117.955 119.800 -0.252 0.000 2.274 304 Q HA -0.010 4.348 4.340 0.030 0.000 0.198 304 Q C 0.935 176.941 176.000 0.009 0.000 0.955 304 Q CA 0.787 56.544 55.803 -0.076 0.000 0.859 304 Q CB 0.111 28.846 28.738 -0.006 0.000 0.956 304 Q HN 0.661 nan 8.270 nan 0.000 0.516 305 Y N -1.091 119.216 120.300 0.011 0.000 2.462 305 Y HA 0.412 4.980 4.550 0.030 0.000 0.293 305 Y C -0.336 175.572 175.900 0.013 0.000 1.195 305 Y CA -0.156 57.929 58.100 -0.025 0.000 1.276 305 Y CB -0.182 38.237 38.460 -0.069 0.000 1.082 305 Y HN -0.147 nan 8.280 nan 0.000 0.514 306 L N 2.874 124.118 121.223 0.035 0.000 2.384 306 L HA 0.413 4.771 4.340 0.030 0.000 0.261 306 L C -0.118 176.928 176.870 0.295 0.000 1.024 306 L CA -0.659 54.286 54.840 0.175 0.000 0.899 306 L CB 1.129 43.210 42.059 0.038 0.000 1.243 306 L HN 0.113 nan 8.230 nan 0.000 0.449 307 R N 5.728 126.391 120.500 0.272 0.000 2.296 307 R HA 0.253 4.611 4.340 0.030 0.000 0.323 307 R C -2.240 174.236 176.300 0.292 0.000 1.067 307 R CA -1.264 54.983 56.100 0.244 0.000 0.946 307 R CB 0.774 31.165 30.300 0.151 0.000 0.991 307 R HN 0.206 nan 8.270 nan 0.000 0.448 308 P HA -0.006 nan 4.420 nan 0.000 0.271 308 P C -0.792 176.507 177.300 -0.001 0.000 1.220 308 P CA -0.072 63.065 63.100 0.061 0.000 0.768 308 P CB 1.215 32.953 31.700 0.063 0.000 0.848 309 V N 0.272 120.145 119.914 -0.068 0.000 2.823 309 V HA 0.505 4.643 4.120 0.030 0.000 0.312 309 V C 0.074 176.125 176.094 -0.072 0.000 1.072 309 V CA -1.169 61.108 62.300 -0.038 0.000 0.937 309 V CB 2.074 33.896 31.823 -0.002 0.000 1.013 309 V HN 0.277 nan 8.190 nan 0.000 0.430 310 E N 1.931 122.102 120.200 -0.048 0.000 2.404 310 E HA 0.253 4.621 4.350 0.030 0.000 0.261 310 E C -0.372 176.198 176.600 -0.050 0.000 1.074 310 E CA 0.484 56.854 56.400 -0.050 0.000 0.917 310 E CB 0.920 30.600 29.700 -0.035 0.000 0.965 310 E HN 0.958 nan 8.360 nan 0.000 0.433 311 D N 0.999 121.368 120.400 -0.051 0.000 3.422 311 D HA -0.053 4.605 4.640 0.030 0.000 0.277 311 D C 0.571 176.845 176.300 -0.042 0.000 1.625 311 D CA 0.159 54.130 54.000 -0.048 0.000 0.811 311 D CB 0.017 40.779 40.800 -0.063 0.000 1.454 311 D HN 0.185 nan 8.370 nan 0.000 0.573 312 V N -1.609 118.283 119.914 -0.036 0.000 3.444 312 V HA 0.351 4.489 4.120 0.030 0.000 0.271 312 V C 1.720 177.799 176.094 -0.024 0.000 1.188 312 V CA 1.302 63.585 62.300 -0.029 0.000 1.168 312 V CB -0.237 31.572 31.823 -0.024 0.000 0.810 312 V HN 0.229 nan 8.190 nan 0.000 0.500 313 A N 0.303 123.108 122.820 -0.026 0.000 2.085 313 A HA 0.216 4.554 4.320 0.030 0.000 0.208 313 A C 2.050 179.620 177.584 -0.023 0.000 1.191 313 A CA 1.190 53.214 52.037 -0.022 0.000 0.799 313 A CB 0.054 19.042 19.000 -0.020 0.000 0.877 313 A HN 0.498 nan 8.150 nan 0.000 0.473 314 T N -1.404 113.133 114.554 -0.028 0.000 3.003 314 T HA 0.347 4.715 4.350 0.030 0.000 0.261 314 T C 0.402 175.081 174.700 -0.035 0.000 1.003 314 T CA 0.778 62.860 62.100 -0.030 0.000 0.917 314 T CB 0.240 69.090 68.868 -0.031 0.000 1.084 314 T HN 0.322 nan 8.240 nan 0.000 0.522 315 S N 0.438 116.116 115.700 -0.037 0.000 2.688 315 S HA 0.457 4.945 4.470 0.030 0.000 0.275 315 S C -1.723 172.857 174.600 -0.034 0.000 1.175 315 S CA -0.649 57.528 58.200 -0.040 0.000 0.818 315 S CB 1.572 64.739 63.200 -0.055 0.000 1.157 315 S HN 0.136 nan 8.310 nan 0.000 0.482 316 Q N 1.115 120.897 119.800 -0.030 0.000 2.366 316 Q HA 0.370 4.728 4.340 0.030 0.000 0.356 316 Q C -1.289 174.702 176.000 -0.015 0.000 0.866 316 Q CA -0.417 55.374 55.803 -0.021 0.000 1.109 316 Q CB 0.740 29.469 28.738 -0.014 0.000 1.361 316 Q HN 0.521 nan 8.270 nan 0.000 0.404 317 D N -0.267 120.119 120.400 -0.024 0.000 2.958 317 D HA 0.246 4.904 4.640 0.030 0.000 0.306 317 D C -0.946 175.338 176.300 -0.028 0.000 1.226 317 D CA -0.492 53.504 54.000 -0.007 0.000 1.032 317 D CB 1.053 41.855 40.800 0.003 0.000 1.400 317 D HN -0.088 nan 8.370 nan 0.000 0.587 318 D N 0.528 120.931 120.400 0.004 0.000 2.359 318 D HA 0.357 5.015 4.640 0.030 0.000 0.230 318 D C -0.546 175.648 176.300 -0.178 0.000 1.118 318 D CA 0.006 53.960 54.000 -0.077 0.000 0.844 318 D CB 0.649 41.514 40.800 0.108 0.000 1.059 318 D HN 0.165 nan 8.370 nan 0.000 0.493 319 c N 2.864 121.236 118.600 -0.380 0.000 2.435 319 c HA 0.641 5.229 4.570 0.030 0.000 0.333 319 c C -0.446 173.334 174.090 -0.516 0.000 1.202 319 c CA -0.720 55.422 56.329 -0.312 0.000 1.830 319 c CB -0.067 42.336 42.510 -0.179 0.000 2.326 319 c HN 0.527 nan 8.230 nan 0.000 0.507 320 Y N 0.032 120.370 120.300 0.064 0.000 2.638 320 Y HA 0.636 5.204 4.550 0.031 0.000 0.339 320 Y C -0.000 176.031 175.900 0.219 0.000 1.084 320 Y CA -1.002 57.196 58.100 0.163 0.000 1.068 320 Y CB 1.282 39.890 38.460 0.247 0.000 1.294 320 Y HN 0.491 nan 8.280 nan 0.000 0.480 321 K N 0.791 121.438 120.400 0.411 0.000 2.371 321 K HA 0.413 4.751 4.320 0.030 0.000 0.251 321 K C -1.686 175.089 176.600 0.290 0.000 0.934 321 K CA -0.861 55.622 56.287 0.327 0.000 0.798 321 K CB 1.399 34.010 32.500 0.185 0.000 1.204 321 K HN 0.543 nan 8.250 nan 0.000 0.427 322 F N 2.840 122.693 119.950 -0.161 0.000 2.533 322 F HA 0.186 4.731 4.527 0.030 0.000 0.378 322 F C 0.472 176.245 175.800 -0.045 0.000 1.070 322 F CA -0.296 57.526 58.000 -0.296 0.000 1.172 322 F CB 0.612 39.135 39.000 -0.796 0.000 1.085 322 F HN 0.631 nan 8.300 nan 0.000 0.552 323 A N 7.628 130.339 122.820 -0.181 0.000 2.532 323 A HA 0.365 4.703 4.320 0.030 0.000 0.273 323 A C 0.229 177.635 177.584 -0.297 0.000 1.342 323 A CA -0.147 51.800 52.037 -0.151 0.000 0.929 323 A CB -0.996 18.007 19.000 0.006 0.000 1.051 323 A HN 0.592 nan 8.150 nan 0.000 0.521 324 I N 1.419 121.576 120.570 -0.689 0.000 2.418 324 I HA 0.338 4.526 4.170 0.030 0.000 0.287 324 I C -0.072 175.913 176.117 -0.219 0.000 1.008 324 I CA -0.310 60.689 61.300 -0.502 0.000 1.104 324 I CB 2.061 39.625 38.000 -0.727 0.000 1.264 324 I HN 0.300 nan 8.210 nan 0.000 0.438 325 S N 4.473 120.090 115.700 -0.139 0.000 2.667 325 S HA 0.492 4.980 4.470 0.030 0.000 0.292 325 S C -0.831 173.431 174.600 -0.564 0.000 1.126 325 S CA -0.899 57.111 58.200 -0.317 0.000 0.881 325 S CB 2.053 65.127 63.200 -0.211 0.000 1.132 325 S HN 0.632 nan 8.310 nan 0.000 0.492 326 Q N 0.495 119.730 119.800 -0.941 0.000 2.293 326 Q HA 0.557 4.915 4.340 0.030 0.000 0.251 326 Q C -0.620 175.204 176.000 -0.294 0.000 0.930 326 Q CA -0.276 55.111 55.803 -0.692 0.000 0.893 326 Q CB 1.032 29.326 28.738 -0.740 0.000 1.215 326 Q HN 0.768 nan 8.270 nan 0.000 0.425 327 S N 0.945 116.542 115.700 -0.172 0.000 2.568 327 S HA 0.421 4.909 4.470 0.030 0.000 0.293 327 S C -0.076 174.467 174.600 -0.096 0.000 1.089 327 S CA -0.138 57.990 58.200 -0.119 0.000 0.945 327 S CB 1.646 64.783 63.200 -0.105 0.000 1.077 327 S HN 0.731 nan 8.310 nan 0.000 0.485 328 S N 0.722 116.363 115.700 -0.098 0.000 2.559 328 S HA 0.139 4.627 4.470 0.030 0.000 0.226 328 S C 0.688 175.191 174.600 -0.162 0.000 1.000 328 S CA 0.429 58.570 58.200 -0.099 0.000 0.948 328 S CB -0.144 63.019 63.200 -0.062 0.000 0.870 328 S HN 0.913 nan 8.310 nan 0.000 0.497 329 T N -1.205 113.248 114.554 -0.168 0.000 3.355 329 T HA 0.636 5.004 4.350 0.030 0.000 0.276 329 T C 0.786 175.343 174.700 -0.239 0.000 1.003 329 T CA -0.013 61.963 62.100 -0.207 0.000 0.943 329 T CB -0.053 68.716 68.868 -0.165 0.000 1.158 329 T HN 1.243 nan 8.240 nan 0.000 0.513 330 G N 1.103 109.758 108.800 -0.241 0.000 2.710 330 G HA2 -0.063 3.915 3.960 0.030 0.000 0.668 330 G HA3 -0.063 3.915 3.960 0.030 0.000 0.668 330 G C -0.400 174.431 174.900 -0.114 0.000 1.320 330 G CA -0.703 44.284 45.100 -0.187 0.000 0.860 330 G HN 0.508 nan 8.290 nan 0.000 0.538 331 T N -0.011 114.506 114.554 -0.062 0.000 2.901 331 T HA 0.468 4.836 4.350 0.030 0.000 0.301 331 T C 0.410 175.078 174.700 -0.054 0.000 1.012 331 T CA 0.291 62.370 62.100 -0.034 0.000 1.135 331 T CB 1.229 70.098 68.868 0.001 0.000 0.936 331 T HN 1.166 nan 8.240 nan 0.000 0.539 332 V N 5.075 124.963 119.914 -0.042 0.000 2.409 332 V HA 0.300 4.438 4.120 0.030 0.000 0.290 332 V C -0.014 176.082 176.094 0.003 0.000 1.017 332 V CA -0.679 61.602 62.300 -0.032 0.000 0.841 332 V CB 1.418 33.213 31.823 -0.046 0.000 1.003 332 V HN 0.898 nan 8.190 nan 0.000 0.426 333 M N 4.608 124.228 119.600 0.034 0.000 2.725 333 M HA 0.357 4.855 4.480 0.030 0.000 0.322 333 M C 1.028 177.381 176.300 0.087 0.000 1.393 333 M CA 0.160 55.498 55.300 0.063 0.000 1.452 333 M CB 0.403 33.058 32.600 0.091 0.000 1.242 333 M HN 0.797 nan 8.290 nan 0.000 0.487 334 G N 0.925 109.766 108.800 0.069 0.000 2.494 334 G HA2 0.459 4.437 3.960 0.030 0.000 0.270 334 G HA3 0.459 4.437 3.960 0.030 0.000 0.270 334 G C 0.938 175.897 174.900 0.099 0.000 1.423 334 G CA 0.055 45.200 45.100 0.076 0.000 1.055 334 G HN 0.692 nan 8.290 nan 0.000 0.536 335 A N -1.061 121.821 122.820 0.104 0.000 1.917 335 A HA -0.099 4.239 4.320 0.030 0.000 0.219 335 A C 2.664 180.320 177.584 0.120 0.000 1.182 335 A CA 3.378 55.488 52.037 0.123 0.000 0.633 335 A CB -1.171 17.951 19.000 0.203 0.000 0.819 335 A HN 1.383 nan 8.150 nan 0.000 0.448 336 V N -1.873 118.107 119.914 0.111 0.000 2.380 336 V HA -0.262 3.876 4.120 0.030 0.000 0.251 336 V C 2.136 178.309 176.094 0.132 0.000 1.063 336 V CA 2.072 64.436 62.300 0.108 0.000 1.055 336 V CB -0.881 31.000 31.823 0.097 0.000 0.657 336 V HN 0.459 nan 8.190 nan 0.000 0.455 337 I N -0.365 120.301 120.570 0.160 0.000 2.339 337 I HA -0.060 4.128 4.170 0.030 0.000 0.245 337 I C 2.719 179.053 176.117 0.361 0.000 1.096 337 I CA 1.933 63.384 61.300 0.252 0.000 1.408 337 I CB -0.702 37.419 38.000 0.201 0.000 1.092 337 I HN 0.334 nan 8.210 nan 0.000 0.423 338 M N 0.074 119.829 119.600 0.257 0.000 2.279 338 M HA -0.191 4.308 4.480 0.030 0.000 0.264 338 M C 1.846 178.234 176.300 0.146 0.000 1.062 338 M CA 1.489 56.930 55.300 0.234 0.000 1.099 338 M CB -0.454 32.211 32.600 0.109 0.000 1.394 338 M HN 0.191 nan 8.290 nan 0.000 0.426 339 E N -0.022 120.225 120.200 0.078 0.000 2.338 339 E HA -0.098 4.270 4.350 0.030 0.000 0.197 339 E C 1.916 178.474 176.600 -0.070 0.000 1.007 339 E CA 0.786 57.194 56.400 0.015 0.000 0.849 339 E CB -0.129 29.599 29.700 0.047 0.000 0.774 339 E HN 0.608 nan 8.360 nan 0.000 0.506 340 G N -0.217 108.454 108.800 -0.215 0.000 2.939 340 G HA2 0.103 4.081 3.960 0.030 0.000 0.210 340 G HA3 0.103 4.081 3.960 0.030 0.000 0.210 340 G C 0.088 174.342 174.900 -1.075 0.000 1.160 340 G CA 0.000 44.687 45.100 -0.688 0.000 0.770 340 G HN -0.003 nan 8.290 nan 0.000 0.543 341 F N -2.589 117.418 119.950 0.095 0.000 2.664 341 F HA 0.480 5.025 4.527 0.030 0.000 0.317 341 F C -1.116 174.739 175.800 0.092 0.000 1.108 341 F CA -1.933 56.126 58.000 0.098 0.000 0.957 341 F CB 1.191 40.290 39.000 0.165 0.000 1.365 341 F HN -0.137 nan 8.300 nan 0.000 0.475 342 Y N 2.068 122.432 120.300 0.107 0.000 2.367 342 Y HA 0.666 5.234 4.550 0.030 0.000 0.342 342 Y C -1.008 174.748 175.900 -0.240 0.000 0.979 342 Y CA -1.641 56.419 58.100 -0.067 0.000 1.161 342 Y CB 0.766 39.172 38.460 -0.089 0.000 1.155 342 Y HN 0.310 nan 8.280 nan 0.000 0.503 343 V N 7.535 127.164 119.914 -0.476 0.000 2.347 343 V HA 0.346 4.484 4.120 0.030 0.000 0.280 343 V C -0.532 174.980 176.094 -0.970 0.000 1.021 343 V CA -0.983 60.800 62.300 -0.860 0.000 0.847 343 V CB 1.223 32.592 31.823 -0.757 0.000 0.990 343 V HN 0.545 nan 8.190 nan 0.000 0.444 344 V N 5.729 124.994 119.914 -1.082 0.000 2.350 344 V HA 0.399 4.537 4.120 0.030 0.000 0.276 344 V C -0.334 175.237 176.094 -0.871 0.000 1.028 344 V CA -0.280 61.509 62.300 -0.851 0.000 0.860 344 V CB 1.000 32.425 31.823 -0.663 0.000 0.990 344 V HN 0.715 nan 8.190 nan 0.000 0.453 345 F N 2.852 122.281 119.950 -0.869 0.000 2.499 345 F HA 0.268 4.814 4.527 0.032 0.000 0.353 345 F C 0.903 176.331 175.800 -0.619 0.000 1.196 345 F CA -0.423 57.004 58.000 -0.955 0.000 1.244 345 F CB 0.395 38.267 39.000 -1.881 0.000 1.577 345 F HN 0.434 nan 8.300 nan 0.000 0.614 346 D N 2.840 123.111 120.400 -0.214 0.000 2.551 346 D HA 0.068 4.726 4.640 0.030 0.000 0.223 346 D C 1.458 177.783 176.300 0.041 0.000 1.144 346 D CA 0.157 54.113 54.000 -0.073 0.000 1.025 346 D CB 0.208 40.975 40.800 -0.055 0.000 1.085 346 D HN 0.445 nan 8.370 nan 0.000 0.506 347 R N 1.433 121.998 120.500 0.109 0.000 2.105 347 R HA -0.136 4.222 4.340 0.030 0.000 0.239 347 R C 2.147 178.566 176.300 0.199 0.000 1.135 347 R CA 1.481 57.739 56.100 0.263 0.000 0.967 347 R CB -0.086 30.423 30.300 0.349 0.000 0.861 347 R HN 0.340 nan 8.270 nan 0.000 0.442 348 A N 1.124 124.029 122.820 0.142 0.000 1.940 348 A HA -0.159 4.179 4.320 0.030 0.000 0.219 348 A C 1.705 179.322 177.584 0.054 0.000 1.176 348 A CA 1.355 53.452 52.037 0.100 0.000 0.631 348 A CB -0.190 18.857 19.000 0.078 0.000 0.814 348 A HN 0.228 nan 8.150 nan 0.000 0.446 349 R N -1.143 119.370 120.500 0.021 0.000 2.586 349 R HA 0.199 4.557 4.340 0.030 0.000 0.336 349 R C -0.553 175.750 176.300 0.004 0.000 1.060 349 R CA -0.171 55.917 56.100 -0.019 0.000 1.079 349 R CB 0.153 30.391 30.300 -0.102 0.000 1.317 349 R HN 0.416 nan 8.270 nan 0.000 0.568 350 K N 1.747 122.186 120.400 0.065 0.000 3.311 350 K HA -0.263 4.075 4.320 0.030 0.000 0.270 350 K C -0.624 176.035 176.600 0.099 0.000 0.927 350 K CA 1.035 57.382 56.287 0.100 0.000 0.706 350 K CB -1.251 31.287 32.500 0.063 0.000 1.418 350 K HN 0.484 nan 8.250 nan 0.000 0.459 351 R N -0.855 119.701 120.500 0.093 0.000 2.710 351 R HA 0.669 5.027 4.340 0.030 0.000 0.270 351 R C -1.090 175.265 176.300 0.092 0.000 1.021 351 R CA -1.153 55.015 56.100 0.114 0.000 0.889 351 R CB 1.316 31.658 30.300 0.070 0.000 1.243 351 R HN 0.062 nan 8.270 nan 0.000 0.464 352 I N 1.102 121.726 120.570 0.090 0.000 2.436 352 I HA 0.477 4.665 4.170 0.030 0.000 0.289 352 I C -0.003 175.994 176.117 -0.200 0.000 1.010 352 I CA -0.930 60.242 61.300 -0.213 0.000 1.098 352 I CB 2.309 40.106 38.000 -0.339 0.000 1.266 352 I HN 0.877 nan 8.210 nan 0.000 0.434 353 G N 5.242 113.681 108.800 -0.602 0.000 2.400 353 G HA2 0.729 4.707 3.960 0.030 0.000 0.333 353 G HA3 0.729 4.707 3.960 0.030 0.000 0.333 353 G C -1.330 173.024 174.900 -0.910 0.000 1.143 353 G CA -0.240 44.255 45.100 -1.007 0.000 0.914 353 G HN 0.318 nan 8.290 nan 0.000 0.480 354 F N 0.423 120.012 119.950 -0.602 0.000 2.532 354 F HA 0.761 5.306 4.527 0.030 0.000 0.321 354 F C 0.413 176.040 175.800 -0.288 0.000 1.089 354 F CA -0.586 57.178 58.000 -0.393 0.000 0.926 354 F CB 2.782 41.588 39.000 -0.324 0.000 1.168 354 F HN 0.714 nan 8.300 nan 0.000 0.459 355 A N 1.396 124.249 122.820 0.056 0.000 2.574 355 A HA 0.696 5.034 4.320 0.030 0.000 0.297 355 A C -1.411 176.381 177.584 0.346 0.000 1.062 355 A CA -0.836 51.285 52.037 0.140 0.000 0.686 355 A CB 1.021 19.961 19.000 -0.100 0.000 1.285 355 A HN 0.467 nan 8.150 nan 0.000 0.403 356 V N 1.783 121.878 119.914 0.302 0.000 2.617 356 V HA 0.186 4.324 4.120 0.030 0.000 0.304 356 V C 1.257 177.390 176.094 0.066 0.000 1.040 356 V CA 0.685 63.057 62.300 0.121 0.000 1.149 356 V CB 1.045 32.816 31.823 -0.087 0.000 0.914 356 V HN 0.951 nan 8.190 nan 0.000 0.487 357 S N 4.014 119.697 115.700 -0.029 0.000 2.565 357 S HA 0.411 4.899 4.470 0.030 0.000 0.276 357 S C 1.248 175.867 174.600 0.033 0.000 1.326 357 S CA -0.143 58.081 58.200 0.040 0.000 1.045 357 S CB 1.335 64.558 63.200 0.039 0.000 0.918 357 S HN 0.993 nan 8.310 nan 0.000 0.505 358 A N 2.778 125.618 122.820 0.033 0.000 2.168 358 A HA 0.016 4.354 4.320 0.030 0.000 0.215 358 A C 1.732 179.370 177.584 0.090 0.000 1.152 358 A CA 1.053 53.114 52.037 0.040 0.000 0.716 358 A CB -1.034 17.949 19.000 -0.029 0.000 0.794 358 A HN 1.221 nan 8.150 nan 0.000 0.465 359 c N -0.653 118.000 118.600 0.088 0.000 2.863 359 c HA 0.385 4.973 4.570 0.030 0.000 0.284 359 c C 0.703 174.817 174.090 0.039 0.000 1.426 359 c CA -0.480 55.878 56.329 0.048 0.000 1.782 359 c CB -1.905 40.618 42.510 0.022 0.000 2.554 359 c HN 0.647 nan 8.230 nan 0.000 0.566 360 H N 0.261 119.280 119.070 -0.086 0.000 2.897 360 H HA 0.360 4.934 4.556 0.030 0.000 0.347 360 H C -0.591 174.722 175.328 -0.024 0.000 1.068 360 H CA -0.015 55.962 56.048 -0.117 0.000 1.426 360 H CB 0.560 30.192 29.762 -0.217 0.000 1.410 360 H HN 0.189 nan 8.280 nan 0.000 0.597 361 V N 6.779 126.610 119.914 -0.138 0.000 2.356 361 V HA 0.085 4.223 4.120 0.030 0.000 0.258 361 V C 0.453 176.450 176.094 -0.161 0.000 1.065 361 V CA -0.220 61.987 62.300 -0.155 0.000 0.935 361 V CB -0.730 31.015 31.823 -0.130 0.000 1.061 361 V HN 0.931 nan 8.190 nan 0.000 0.484 362 H N 2.875 121.703 119.070 -0.402 0.000 2.679 362 H HA 0.623 5.196 4.556 0.030 0.000 0.367 362 H C -0.387 174.804 175.328 -0.228 0.000 1.162 362 H CA -1.318 54.561 56.048 -0.281 0.000 1.181 362 H CB 1.772 31.414 29.762 -0.200 0.000 1.693 362 H HN 0.536 nan 8.280 nan 0.000 0.538 363 D N 1.216 121.453 120.400 -0.273 0.000 2.359 363 D HA 0.038 4.697 4.640 0.030 0.000 0.284 363 D C 0.404 176.612 176.300 -0.153 0.000 1.176 363 D CA 0.082 53.941 54.000 -0.235 0.000 1.011 363 D CB 0.326 41.040 40.800 -0.143 0.000 1.010 363 D HN 0.732 nan 8.370 nan 0.000 0.333 364 E N -2.344 117.901 120.200 0.075 0.000 2.702 364 E HA 0.205 4.573 4.350 0.030 0.000 0.225 364 E C 0.519 177.088 176.600 -0.051 0.000 0.942 364 E CA -0.135 56.278 56.400 0.022 0.000 1.210 364 E CB 0.539 30.244 29.700 0.008 0.000 1.143 364 E HN 0.160 nan 8.360 nan 0.000 0.544 365 F N 0.631 120.583 119.950 0.003 0.000 2.752 365 F HA 0.376 4.921 4.527 0.030 0.000 0.310 365 F C 0.820 176.639 175.800 0.032 0.000 1.097 365 F CA 0.099 58.113 58.000 0.023 0.000 1.238 365 F CB 0.775 39.791 39.000 0.028 0.000 1.061 365 F HN -0.267 nan 8.300 nan 0.000 0.591 366 R N -1.396 119.222 120.500 0.197 0.000 2.795 366 R HA 0.679 5.037 4.340 0.030 0.000 0.268 366 R C -1.086 175.288 176.300 0.123 0.000 1.041 366 R CA -0.788 55.391 56.100 0.133 0.000 0.927 366 R CB 2.093 32.462 30.300 0.115 0.000 1.235 366 R HN -0.169 nan 8.270 nan 0.000 0.463 367 T N -0.532 114.087 114.554 0.108 0.000 2.957 367 T HA 0.534 4.902 4.350 0.030 0.000 0.336 367 T C -1.442 173.302 174.700 0.073 0.000 1.462 367 T CA -0.385 61.792 62.100 0.130 0.000 1.073 367 T CB 1.423 70.376 68.868 0.142 0.000 1.319 367 T HN 0.711 nan 8.240 nan 0.000 0.485 368 A N 2.207 125.060 122.820 0.056 0.000 2.466 368 A HA 0.796 5.135 4.320 0.030 0.000 0.238 368 A C 0.563 178.155 177.584 0.012 0.000 1.074 368 A CA 0.350 52.383 52.037 -0.007 0.000 0.774 368 A CB -0.277 18.599 19.000 -0.207 0.000 1.015 368 A HN 1.696 nan 8.150 nan 0.000 0.498 369 A N 0.437 123.351 122.820 0.156 0.000 2.610 369 A HA 0.650 4.988 4.320 0.030 0.000 0.291 369 A C -1.326 176.383 177.584 0.208 0.000 1.086 369 A CA -0.387 51.743 52.037 0.154 0.000 0.677 369 A CB 1.201 20.239 19.000 0.063 0.000 1.278 369 A HN 1.460 nan 8.150 nan 0.000 0.414 370 V N 1.538 121.522 119.914 0.116 0.000 2.419 370 V HA 0.492 4.630 4.120 0.030 0.000 0.287 370 V C -0.594 175.406 176.094 -0.156 0.000 1.017 370 V CA -0.280 62.009 62.300 -0.019 0.000 0.844 370 V CB 1.018 32.890 31.823 0.082 0.000 1.011 370 V HN 0.903 nan 8.190 nan 0.000 0.429 371 E N 2.489 122.524 120.200 -0.275 0.000 2.256 371 E HA 0.879 5.247 4.350 0.030 0.000 0.267 371 E C 0.051 176.333 176.600 -0.530 0.000 0.892 371 E CA -0.699 55.524 56.400 -0.294 0.000 0.775 371 E CB 2.868 32.553 29.700 -0.025 0.000 1.207 371 E HN 0.852 nan 8.360 nan 0.000 0.420 372 G N 1.537 109.907 108.800 -0.716 0.000 2.506 372 G HA2 0.424 4.402 3.960 0.030 0.000 0.292 372 G HA3 0.424 4.402 3.960 0.030 0.000 0.292 372 G C -2.899 171.819 174.900 -0.304 0.000 1.425 372 G CA -0.803 43.807 45.100 -0.816 0.000 0.788 372 G HN 0.392 nan 8.290 nan 0.000 0.490 373 P HA 0.775 nan 4.420 nan 0.000 0.280 373 P C -1.493 175.657 177.300 -0.249 0.000 1.272 373 P CA -0.456 62.627 63.100 -0.027 0.000 0.819 373 P CB 1.495 33.319 31.700 0.206 0.000 1.122 374 F N -1.519 118.463 119.950 0.054 0.000 2.613 374 F HA 0.364 4.909 4.527 0.030 0.000 0.314 374 F C -0.113 175.735 175.800 0.080 0.000 1.075 374 F CA -0.932 57.114 58.000 0.077 0.000 0.945 374 F CB 2.061 41.150 39.000 0.148 0.000 1.310 374 F HN -0.073 nan 8.300 nan 0.000 0.467 375 V N 1.263 121.327 119.914 0.249 0.000 2.427 375 V HA 0.649 4.787 4.120 0.030 0.000 0.286 375 V C -0.613 175.550 176.094 0.114 0.000 1.034 375 V CA -0.283 62.105 62.300 0.148 0.000 0.893 375 V CB 1.701 33.581 31.823 0.095 0.000 0.982 375 V HN 0.805 nan 8.190 nan 0.000 0.452 376 T N 5.849 120.453 114.554 0.084 0.000 3.109 376 T HA 0.505 4.873 4.350 0.030 0.000 0.311 376 T C -0.603 174.120 174.700 0.038 0.000 1.011 376 T CA -0.465 61.658 62.100 0.039 0.000 1.026 376 T CB 1.073 69.956 68.868 0.026 0.000 1.047 376 T HN 0.322 nan 8.240 nan 0.000 0.448 377 L N 2.271 123.507 121.223 0.022 0.000 2.421 377 L HA 0.417 4.775 4.340 0.030 0.000 0.263 377 L C 0.184 177.065 176.870 0.018 0.000 1.122 377 L CA -0.689 54.164 54.840 0.022 0.000 0.804 377 L CB 0.377 42.444 42.059 0.014 0.000 1.150 377 L HN 0.719 nan 8.230 nan 0.000 0.457 378 D N 1.558 121.970 120.400 0.020 0.000 2.701 378 D HA -0.234 4.425 4.640 0.030 0.000 0.235 378 D C 1.144 177.458 176.300 0.023 0.000 1.155 378 D CA 0.752 54.763 54.000 0.018 0.000 0.649 378 D CB -0.575 40.230 40.800 0.009 0.000 1.050 378 D HN 0.594 nan 8.370 nan 0.000 0.425 379 M N -0.592 119.028 119.600 0.032 0.000 2.149 379 M HA -0.202 4.296 4.480 0.030 0.000 0.261 379 M C 2.108 178.434 176.300 0.044 0.000 1.064 379 M CA 1.551 56.875 55.300 0.039 0.000 1.102 379 M CB -0.139 32.491 32.600 0.050 0.000 1.369 379 M HN -0.045 nan 8.290 nan 0.000 0.408 380 E N 0.858 121.083 120.200 0.041 0.000 2.153 380 E HA -0.176 4.192 4.350 0.030 0.000 0.194 380 E C 1.279 177.902 176.600 0.037 0.000 0.988 380 E CA 1.130 57.555 56.400 0.041 0.000 0.811 380 E CB -0.121 29.599 29.700 0.032 0.000 0.746 380 E HN 0.359 nan 8.360 nan 0.000 0.466 381 D N -1.043 119.374 120.400 0.028 0.000 2.350 381 D HA -0.098 4.560 4.640 0.030 0.000 0.216 381 D C 1.230 177.550 176.300 0.035 0.000 0.968 381 D CA 0.469 54.483 54.000 0.022 0.000 0.894 381 D CB -0.176 40.630 40.800 0.010 0.000 0.909 381 D HN 0.299 nan 8.370 nan 0.000 0.520 382 c N 0.702 119.330 118.600 0.047 0.000 2.481 382 c HA 0.161 4.749 4.570 0.030 0.000 0.275 382 c C 1.671 175.823 174.090 0.104 0.000 1.419 382 c CA -0.279 56.089 56.329 0.064 0.000 1.773 382 c CB -0.983 41.570 42.510 0.072 0.000 1.862 382 c HN 0.216 nan 8.230 nan 0.000 0.530 383 G N -0.851 108.010 108.800 0.102 0.000 2.442 383 G HA2 0.342 4.320 3.960 0.030 0.000 0.249 383 G HA3 0.342 4.320 3.960 0.030 0.000 0.249 383 G C -0.860 174.144 174.900 0.172 0.000 1.263 383 G CA 0.052 45.235 45.100 0.138 0.000 0.846 383 G HN 0.411 nan 8.290 nan 0.000 0.555 384 Y N 2.471 122.829 120.300 0.097 0.000 2.299 384 Y HA 0.357 4.925 4.550 0.030 0.000 0.326 384 Y C 0.389 176.344 175.900 0.092 0.000 1.164 384 Y CA -0.723 57.444 58.100 0.110 0.000 1.234 384 Y CB 0.847 39.413 38.460 0.177 0.000 1.219 384 Y HN 0.492 nan 8.280 nan 0.000 0.497 385 N N 0.000 118.319 118.700 -0.634 0.000 1.763 385 N HA 0.000 4.758 4.740 0.030 0.000 0.220 385 N CA 0.000 52.778 53.050 -0.453 0.000 0.885 385 N CB 0.000 38.332 38.487 -0.258 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667