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 3n4l_1_B DATA FIRST_RESID 4 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGX XXXXXXXXXX XSVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEXXXTSQD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYNIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.467 174.600 -0.221 0.000 1.055 4 S CA 0.000 57.946 58.200 -0.424 0.000 1.107 4 S CB 0.000 63.102 63.200 -0.163 0.000 0.593 5 F N 0.379 120.367 119.950 0.064 0.000 2.754 5 F HA 0.276 4.803 4.527 -0.000 0.000 0.297 5 F C 2.219 178.053 175.800 0.058 0.000 1.122 5 F CA 0.126 58.166 58.000 0.068 0.000 1.400 5 F CB -0.678 38.369 39.000 0.079 0.000 1.117 5 F HN 0.439 nan 8.300 nan 0.000 0.587 6 V N 0.822 120.825 119.914 0.148 0.000 2.439 6 V HA -0.335 3.785 4.120 -0.000 0.000 0.253 6 V C 2.087 178.248 176.094 0.111 0.000 1.074 6 V CA 2.235 64.597 62.300 0.104 0.000 1.076 6 V CB -0.270 31.585 31.823 0.053 0.000 0.664 6 V HN 0.379 nan 8.190 nan 0.000 0.461 7 E N -1.005 119.270 120.200 0.124 0.000 2.333 7 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 7 E C 1.794 178.495 176.600 0.168 0.000 1.007 7 E CA 1.382 57.864 56.400 0.137 0.000 0.845 7 E CB -0.104 29.669 29.700 0.122 0.000 0.766 7 E HN 0.628 nan 8.360 nan 0.000 0.507 8 M N 0.057 119.758 119.600 0.168 0.000 2.333 8 M HA 0.100 4.580 4.480 -0.000 0.000 0.257 8 M C -0.060 176.298 176.300 0.097 0.000 1.078 8 M CA -0.156 55.234 55.300 0.149 0.000 1.005 8 M CB 1.358 34.051 32.600 0.155 0.000 1.444 8 M HN -0.213 nan 8.290 nan 0.000 0.496 9 V N 1.939 121.903 119.914 0.084 0.000 2.637 9 V HA 0.008 4.128 4.120 -0.000 0.000 0.296 9 V C 0.629 176.724 176.094 0.002 0.000 1.046 9 V CA 0.387 62.711 62.300 0.040 0.000 1.066 9 V CB 0.791 32.634 31.823 0.034 0.000 0.968 9 V HN 0.562 nan 8.190 nan 0.000 0.483 10 D N 2.883 123.273 120.400 -0.016 0.000 3.017 10 D HA -0.171 4.469 4.640 -0.000 0.000 0.220 10 D C 0.879 177.135 176.300 -0.074 0.000 1.141 10 D CA 1.081 55.056 54.000 -0.041 0.000 0.848 10 D CB -0.932 39.841 40.800 -0.044 0.000 1.102 10 D HN 0.866 nan 8.370 nan 0.000 0.427 11 N N 0.160 118.827 118.700 -0.053 0.000 2.322 11 N HA 0.048 4.788 4.740 -0.000 0.000 0.194 11 N C 0.294 175.773 175.510 -0.052 0.000 1.126 11 N CA 0.062 53.072 53.050 -0.067 0.000 0.845 11 N CB 0.017 38.517 38.487 0.022 0.000 0.976 11 N HN 0.389 nan 8.380 nan 0.000 0.475 12 L N 0.617 121.803 121.223 -0.062 0.000 2.329 12 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 12 L C 0.011 176.802 176.870 -0.133 0.000 1.014 12 L CA -0.787 54.003 54.840 -0.084 0.000 0.814 12 L CB 1.647 43.690 42.059 -0.026 0.000 1.257 12 L HN -0.106 nan 8.230 nan 0.000 0.424 13 R N 1.422 121.697 120.500 -0.375 0.000 2.744 13 R HA 0.834 5.174 4.340 -0.000 0.000 0.279 13 R C -0.496 175.346 176.300 -0.763 0.000 0.977 13 R CA -0.780 55.031 56.100 -0.481 0.000 0.906 13 R CB 2.321 32.317 30.300 -0.506 0.000 1.197 13 R HN 0.824 nan 8.270 nan 0.000 0.463 14 G N 0.877 109.423 108.800 -0.425 0.000 2.687 14 G HA2 0.469 4.429 3.960 -0.000 0.000 0.291 14 G HA3 0.469 4.429 3.960 -0.000 0.000 0.291 14 G C -1.370 173.465 174.900 -0.108 0.000 1.420 14 G CA -0.532 44.387 45.100 -0.302 0.000 0.796 14 G HN 0.141 nan 8.290 nan 0.000 0.485 15 K N 0.685 121.072 120.400 -0.023 0.000 2.221 15 K HA 0.516 4.836 4.320 -0.000 0.000 0.258 15 K C 0.262 176.804 176.600 -0.096 0.000 0.944 15 K CA -0.527 55.737 56.287 -0.039 0.000 0.823 15 K CB 1.943 34.447 32.500 0.006 0.000 1.113 15 K HN 0.519 nan 8.250 nan 0.000 0.431 16 S N 0.593 116.238 115.700 -0.092 0.000 2.571 16 S HA 0.016 4.486 4.470 -0.000 0.000 0.298 16 S C 1.327 175.892 174.600 -0.059 0.000 1.280 16 S CA 1.611 59.758 58.200 -0.087 0.000 1.052 16 S CB -0.217 62.959 63.200 -0.039 0.000 0.799 16 S HN 0.856 nan 8.310 nan 0.000 0.501 17 G N 3.471 112.240 108.800 -0.050 0.000 2.200 17 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.268 17 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.268 17 G C 0.371 175.274 174.900 0.005 0.000 0.986 17 G CA 1.031 46.122 45.100 -0.015 0.000 0.677 17 G HN 0.814 nan 8.290 nan 0.000 0.532 18 Q N -0.314 119.488 119.800 0.003 0.000 2.157 18 Q HA 0.465 4.805 4.340 -0.000 0.000 0.229 18 Q C 1.144 177.254 176.000 0.184 0.000 0.827 18 Q CA 0.032 55.901 55.803 0.111 0.000 1.055 18 Q CB 0.987 29.791 28.738 0.110 0.000 1.157 18 Q HN 1.478 nan 8.270 nan 0.000 0.482 19 G N 0.834 109.641 108.800 0.012 0.000 2.860 19 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.553 19 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.553 19 G C -1.129 173.704 174.900 -0.112 0.000 1.439 19 G CA -0.795 44.293 45.100 -0.019 0.000 0.879 19 G HN 0.223 nan 8.290 nan 0.000 0.545 20 Y N -0.130 120.119 120.300 -0.085 0.000 2.387 20 Y HA 0.694 5.243 4.550 -0.000 0.000 0.336 20 Y C 0.666 176.498 175.900 -0.113 0.000 1.067 20 Y CA -0.211 57.818 58.100 -0.118 0.000 1.114 20 Y CB 1.868 40.251 38.460 -0.129 0.000 1.208 20 Y HN 0.840 nan 8.280 nan 0.000 0.458 21 Y N -0.249 120.086 120.300 0.058 0.000 2.605 21 Y HA 0.871 5.420 4.550 -0.000 0.000 0.343 21 Y C -1.672 174.245 175.900 0.028 0.000 1.036 21 Y CA -1.735 56.360 58.100 -0.009 0.000 1.065 21 Y CB 1.064 39.541 38.460 0.030 0.000 1.288 21 Y HN 0.486 nan 8.280 nan 0.000 0.481 22 V N 0.541 120.605 119.914 0.249 0.000 3.078 22 V HA 0.476 4.596 4.120 -0.000 0.000 0.311 22 V C -1.271 174.943 176.094 0.199 0.000 1.138 22 V CA -0.834 61.554 62.300 0.148 0.000 1.007 22 V CB 2.124 33.962 31.823 0.025 0.000 1.045 22 V HN 0.990 nan 8.190 nan 0.000 0.432 23 E N 3.630 123.935 120.200 0.175 0.000 2.231 23 E HA 0.668 5.018 4.350 -0.000 0.000 0.277 23 E C -1.113 175.532 176.600 0.075 0.000 0.999 23 E CA -0.529 55.964 56.400 0.156 0.000 0.827 23 E CB 1.419 31.239 29.700 0.201 0.000 1.101 23 E HN 0.670 nan 8.360 nan 0.000 0.393 24 M N 1.428 121.056 119.600 0.046 0.000 2.575 24 M HA 0.306 4.786 4.480 -0.000 0.000 0.284 24 M C -0.798 175.513 176.300 0.019 0.000 1.253 24 M CA -1.032 54.270 55.300 0.004 0.000 0.861 24 M CB 2.302 34.868 32.600 -0.056 0.000 1.733 24 M HN 0.454 nan 8.290 nan 0.000 0.462 25 T N -0.446 114.117 114.554 0.016 0.000 2.823 25 T HA 0.795 5.145 4.350 -0.000 0.000 0.279 25 T C -0.663 174.057 174.700 0.032 0.000 0.998 25 T CA -0.755 61.360 62.100 0.024 0.000 0.994 25 T CB 1.548 70.431 68.868 0.025 0.000 0.960 25 T HN 0.437 nan 8.240 nan 0.000 0.448 26 V N 2.397 122.321 119.914 0.017 0.000 2.604 26 V HA 0.851 4.971 4.120 -0.000 0.000 0.305 26 V C 0.911 177.062 176.094 0.094 0.000 1.043 26 V CA 0.339 62.645 62.300 0.010 0.000 0.888 26 V CB 0.804 32.498 31.823 -0.214 0.000 0.995 26 V HN 1.605 nan 8.190 nan 0.000 0.429 27 G N 4.377 113.260 108.800 0.138 0.000 2.796 27 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.571 27 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.571 27 G C -0.401 174.568 174.900 0.114 0.000 1.370 27 G CA -0.253 44.952 45.100 0.176 0.000 0.856 27 G HN 1.017 nan 8.290 nan 0.000 0.538 28 S N 2.073 117.834 115.700 0.103 0.000 2.521 28 S HA 0.778 5.248 4.470 -0.000 0.000 0.295 28 S C -2.335 172.299 174.600 0.056 0.000 1.098 28 S CA -0.740 57.501 58.200 0.068 0.000 0.999 28 S CB 2.637 65.873 63.200 0.061 0.000 1.034 28 S HN 0.838 nan 8.310 nan 0.000 0.483 29 P HA 0.143 nan 4.420 nan 0.000 0.267 29 P C -2.784 174.542 177.300 0.044 0.000 1.201 29 P CA -1.096 62.025 63.100 0.035 0.000 0.775 29 P CB -1.053 30.660 31.700 0.021 0.000 0.854 30 P HA -0.061 nan 4.420 nan 0.000 0.259 30 P C -0.390 176.934 177.300 0.040 0.000 1.155 30 P CA 1.100 64.225 63.100 0.043 0.000 0.759 30 P CB 0.026 31.743 31.700 0.029 0.000 0.753 31 Q N 1.562 121.393 119.800 0.051 0.000 2.322 31 Q HA 0.373 4.713 4.340 -0.000 0.000 0.265 31 Q C -0.369 175.648 176.000 0.028 0.000 0.985 31 Q CA -0.532 55.298 55.803 0.045 0.000 0.849 31 Q CB 1.424 30.215 28.738 0.088 0.000 1.274 31 Q HN 0.301 nan 8.270 nan 0.000 0.449 32 T N 3.723 118.290 114.554 0.022 0.000 2.767 32 T HA 0.560 4.910 4.350 -0.000 0.000 0.288 32 T C -0.391 174.325 174.700 0.026 0.000 0.963 32 T CA -0.292 61.824 62.100 0.026 0.000 1.019 32 T CB 0.280 69.166 68.868 0.030 0.000 0.923 32 T HN 0.317 nan 8.240 nan 0.000 0.468 33 L N 3.178 124.420 121.223 0.031 0.000 2.393 33 L HA 0.531 4.871 4.340 -0.000 0.000 0.260 33 L C -0.252 176.650 176.870 0.053 0.000 1.002 33 L CA -1.310 53.550 54.840 0.034 0.000 0.818 33 L CB 2.023 44.099 42.059 0.029 0.000 1.369 33 L HN 0.404 nan 8.230 nan 0.000 0.412 34 N N 2.122 120.841 118.700 0.032 0.000 2.499 34 N HA 0.506 5.246 4.740 -0.000 0.000 0.281 34 N C -1.016 174.545 175.510 0.086 0.000 1.098 34 N CA -0.195 52.876 53.050 0.035 0.000 0.979 34 N CB 1.428 39.760 38.487 -0.258 0.000 1.121 34 N HN 0.299 nan 8.380 nan 0.000 0.466 35 I N 2.388 123.038 120.570 0.133 0.000 2.478 35 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 35 I C 0.083 176.189 176.117 -0.017 0.000 1.042 35 I CA -0.695 60.650 61.300 0.074 0.000 1.067 35 I CB 1.682 39.717 38.000 0.059 0.000 1.233 35 I HN 0.318 nan 8.210 nan 0.000 0.431 36 L N 6.967 128.024 121.223 -0.276 0.000 2.462 36 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 36 L C -0.288 176.412 176.870 -0.284 0.000 1.166 36 L CA -0.046 54.494 54.840 -0.500 0.000 0.880 36 L CB 0.780 42.099 42.059 -1.232 0.000 1.142 36 L HN 0.324 nan 8.230 nan 0.000 0.473 37 V N 4.885 124.683 119.914 -0.194 0.000 2.389 37 V HA 0.144 4.264 4.120 -0.000 0.000 0.264 37 V C -0.213 175.774 176.094 -0.177 0.000 1.049 37 V CA -0.187 62.002 62.300 -0.186 0.000 0.932 37 V CB 0.948 32.673 31.823 -0.164 0.000 1.011 37 V HN 0.684 nan 8.190 nan 0.000 0.475 38 D N 3.524 123.825 120.400 -0.166 0.000 2.446 38 D HA 0.180 4.820 4.640 -0.000 0.000 0.251 38 D C 1.289 177.551 176.300 -0.062 0.000 1.137 38 D CA -0.160 53.778 54.000 -0.103 0.000 0.890 38 D CB 1.605 42.358 40.800 -0.078 0.000 1.071 38 D HN 0.592 nan 8.370 nan 0.000 0.528 39 T N -0.146 114.360 114.554 -0.079 0.000 3.155 39 T HA 0.042 4.392 4.350 -0.000 0.000 0.264 39 T C 1.471 176.292 174.700 0.203 0.000 1.160 39 T CA 0.516 62.613 62.100 -0.006 0.000 1.075 39 T CB 0.007 68.740 68.868 -0.225 0.000 0.921 39 T HN 0.289 nan 8.240 nan 0.000 0.533 40 G N 0.583 109.470 108.800 0.145 0.000 3.371 40 G HA2 0.483 4.443 3.960 -0.000 0.000 0.248 40 G HA3 0.483 4.443 3.960 -0.000 0.000 0.248 40 G C 0.232 175.294 174.900 0.270 0.000 1.161 40 G CA 0.068 45.293 45.100 0.208 0.000 0.796 40 G HN 0.780 nan 8.290 nan 0.000 0.539 41 S N -2.249 113.583 115.700 0.220 0.000 2.790 41 S HA 0.617 5.087 4.470 -0.000 0.000 0.292 41 S C 0.072 174.756 174.600 0.139 0.000 1.197 41 S CA -0.254 58.082 58.200 0.227 0.000 0.851 41 S CB 1.539 64.946 63.200 0.345 0.000 1.217 41 S HN -0.099 nan 8.310 nan 0.000 0.526 42 S N -0.021 115.759 115.700 0.133 0.000 2.733 42 S HA 0.398 4.868 4.470 -0.000 0.000 0.247 42 S C -0.526 174.178 174.600 0.173 0.000 1.043 42 S CA -0.340 57.927 58.200 0.112 0.000 1.066 42 S CB -0.303 62.933 63.200 0.061 0.000 1.045 42 S HN 0.638 nan 8.310 nan 0.000 0.586 43 N N 1.221 120.063 118.700 0.237 0.000 2.419 43 N HA 0.381 5.121 4.740 -0.000 0.000 0.277 43 N C -1.212 174.512 175.510 0.357 0.000 1.006 43 N CA -0.362 52.869 53.050 0.302 0.000 0.923 43 N CB 0.860 39.577 38.487 0.382 0.000 1.140 43 N HN 0.244 nan 8.380 nan 0.000 0.488 44 F N 2.750 122.780 119.950 0.133 0.000 2.438 44 F HA 0.528 5.055 4.527 -0.000 0.000 0.360 44 F C -0.096 175.704 175.800 -0.001 0.000 1.118 44 F CA -0.547 57.484 58.000 0.051 0.000 1.164 44 F CB 0.207 39.238 39.000 0.051 0.000 1.131 44 F HN 0.428 nan 8.300 nan 0.000 0.527 45 A N 5.827 128.430 122.820 -0.361 0.000 2.486 45 A HA 0.716 5.036 4.320 -0.000 0.000 0.300 45 A C -1.431 175.846 177.584 -0.512 0.000 1.048 45 A CA -0.534 51.138 52.037 -0.608 0.000 0.696 45 A CB 1.668 20.163 19.000 -0.842 0.000 1.278 45 A HN 0.891 nan 8.150 nan 0.000 0.405 46 V N -0.328 119.312 119.914 -0.458 0.000 2.789 46 V HA 0.918 5.038 4.120 -0.000 0.000 0.311 46 V C 0.467 176.574 176.094 0.021 0.000 1.073 46 V CA -0.237 61.959 62.300 -0.173 0.000 0.921 46 V CB 1.172 32.828 31.823 -0.277 0.000 1.009 46 V HN 1.829 nan 8.190 nan 0.000 0.426 47 G N 1.922 110.860 108.800 0.230 0.000 2.368 47 G HA2 0.483 4.443 3.960 -0.000 0.000 0.233 47 G HA3 0.483 4.443 3.960 -0.000 0.000 0.233 47 G C 0.537 175.531 174.900 0.156 0.000 1.267 47 G CA 0.234 45.444 45.100 0.182 0.000 0.873 47 G HN 2.113 nan 8.290 nan 0.000 0.539 48 A N 1.015 123.894 122.820 0.099 0.000 2.569 48 A HA 0.769 5.089 4.320 -0.000 0.000 0.284 48 A C 0.508 178.056 177.584 -0.059 0.000 0.948 48 A CA 0.811 52.948 52.037 0.166 0.000 1.007 48 A CB 0.091 19.150 19.000 0.099 0.000 1.232 48 A HN 2.079 nan 8.150 nan 0.000 0.530 49 A N 0.561 123.094 122.820 -0.478 0.000 2.589 49 A HA 0.739 5.059 4.320 -0.000 0.000 0.296 49 A C -3.283 173.754 177.584 -0.912 0.000 1.062 49 A CA -1.344 50.263 52.037 -0.717 0.000 0.686 49 A CB 0.875 19.716 19.000 -0.265 0.000 1.282 49 A HN 0.024 nan 8.150 nan 0.000 0.404 50 P HA 0.024 nan 4.420 nan 0.000 0.260 50 P C -0.751 176.371 177.300 -0.297 0.000 1.207 50 P CA 0.754 63.545 63.100 -0.515 0.000 0.780 50 P CB -0.073 31.465 31.700 -0.270 0.000 0.789 51 H N 5.374 124.231 119.070 -0.355 0.000 2.479 51 H HA 0.217 4.773 4.556 -0.000 0.000 0.335 51 H C -1.467 173.698 175.328 -0.271 0.000 1.142 51 H CA -2.013 53.861 56.048 -0.291 0.000 1.234 51 H CB 1.635 31.203 29.762 -0.322 0.000 1.503 51 H HN 0.104 nan 8.280 nan 0.000 0.510 52 P HA -0.138 nan 4.420 nan 0.000 0.218 52 P C 0.719 178.032 177.300 0.022 0.000 1.146 52 P CA 1.453 64.380 63.100 -0.289 0.000 0.820 52 P CB -0.061 31.287 31.700 -0.587 0.000 0.778 53 F N -2.270 117.762 119.950 0.137 0.000 2.727 53 F HA 0.168 4.695 4.527 -0.000 0.000 0.302 53 F C 0.903 176.460 175.800 -0.406 0.000 1.097 53 F CA -0.597 57.337 58.000 -0.109 0.000 1.330 53 F CB 0.221 39.170 39.000 -0.085 0.000 1.084 53 F HN -0.242 nan 8.300 nan 0.000 0.578 54 L N 1.340 122.438 121.223 -0.209 0.000 2.255 54 L HA 0.221 4.561 4.340 -0.000 0.000 0.289 54 L C 1.048 177.812 176.870 -0.177 0.000 1.046 54 L CA -0.552 54.079 54.840 -0.348 0.000 0.816 54 L CB 0.685 42.522 42.059 -0.371 0.000 1.197 54 L HN 0.140 nan 8.230 nan 0.000 0.427 55 H N 3.509 122.540 119.070 -0.065 0.000 2.495 55 H HA 0.032 4.588 4.556 -0.000 0.000 0.287 55 H C 0.557 175.879 175.328 -0.010 0.000 1.033 55 H CA 0.589 56.617 56.048 -0.033 0.000 1.307 55 H CB 0.120 29.851 29.762 -0.052 0.000 1.401 55 H HN 0.579 nan 8.280 nan 0.000 0.555 56 R N -1.093 119.452 120.500 0.075 0.000 2.781 56 R HA 0.422 4.762 4.340 -0.000 0.000 0.268 56 R C -1.596 174.772 176.300 0.113 0.000 1.047 56 R CA -0.972 55.163 56.100 0.059 0.000 0.925 56 R CB 1.937 32.243 30.300 0.009 0.000 1.246 56 R HN 0.086 nan 8.270 nan 0.000 0.456 57 Y N -2.417 117.860 120.300 -0.038 0.000 2.779 57 Y HA 0.499 5.049 4.550 -0.000 0.000 0.340 57 Y C -2.090 173.841 175.900 0.052 0.000 1.252 57 Y CA -1.557 56.527 58.100 -0.027 0.000 1.072 57 Y CB 0.822 39.240 38.460 -0.070 0.000 1.343 57 Y HN 0.592 nan 8.280 nan 0.000 0.450 58 Y N 3.332 123.685 120.300 0.088 0.000 2.383 58 Y HA 0.460 5.010 4.550 -0.000 0.000 0.344 58 Y C -0.863 175.009 175.900 -0.046 0.000 0.986 58 Y CA -0.997 57.080 58.100 -0.038 0.000 1.175 58 Y CB 0.951 39.388 38.460 -0.039 0.000 1.152 58 Y HN 0.630 nan 8.280 nan 0.000 0.511 59 Q N 6.930 126.561 119.800 -0.281 0.000 2.347 59 Q HA 0.397 4.737 4.340 -0.000 0.000 0.262 59 Q C 0.282 175.975 176.000 -0.510 0.000 0.980 59 Q CA -0.660 54.928 55.803 -0.357 0.000 0.867 59 Q CB 1.736 30.312 28.738 -0.270 0.000 1.242 59 Q HN 0.783 nan 8.270 nan 0.000 0.453 60 R N 1.232 121.315 120.500 -0.694 0.000 2.156 60 R HA -0.102 4.238 4.340 -0.000 0.000 0.207 60 R C 1.914 178.009 176.300 -0.341 0.000 1.040 60 R CA 0.389 55.999 56.100 -0.816 0.000 1.013 60 R CB 0.029 29.422 30.300 -1.512 0.000 0.931 60 R HN 0.594 nan 8.270 nan 0.000 0.465 61 Q N 1.955 121.619 119.800 -0.227 0.000 2.297 61 Q HA -0.140 4.200 4.340 -0.000 0.000 0.208 61 Q C 1.333 177.303 176.000 -0.049 0.000 0.981 61 Q CA 1.474 57.237 55.803 -0.067 0.000 0.876 61 Q CB -0.243 28.464 28.738 -0.051 0.000 0.921 61 Q HN 0.445 nan 8.270 nan 0.000 0.446 62 L N 1.376 122.545 121.223 -0.090 0.000 2.672 62 L HA 0.195 4.535 4.340 -0.000 0.000 0.236 62 L C 0.554 177.418 176.870 -0.011 0.000 1.186 62 L CA -0.070 54.739 54.840 -0.051 0.000 0.977 62 L CB 0.126 42.142 42.059 -0.073 0.000 1.203 62 L HN 0.037 nan 8.230 nan 0.000 0.448 63 S N -1.292 114.418 115.700 0.016 0.000 2.745 63 S HA 0.120 4.589 4.470 -0.000 0.000 0.283 63 S C 1.037 175.698 174.600 0.102 0.000 1.170 63 S CA -0.281 57.964 58.200 0.075 0.000 1.119 63 S CB 1.436 64.711 63.200 0.125 0.000 1.035 63 S HN 0.239 nan 8.310 nan 0.000 0.483 64 S N 3.630 119.375 115.700 0.075 0.000 2.461 64 S HA -0.245 4.225 4.470 -0.000 0.000 0.266 64 S C 1.578 176.229 174.600 0.086 0.000 1.138 64 S CA 2.952 61.193 58.200 0.068 0.000 1.146 64 S CB -0.751 62.481 63.200 0.053 0.000 1.042 64 S HN 0.950 nan 8.310 nan 0.000 0.448 65 T N -2.130 112.493 114.554 0.115 0.000 3.060 65 T HA 0.212 4.562 4.350 -0.000 0.000 0.249 65 T C 0.423 175.217 174.700 0.157 0.000 1.079 65 T CA -0.184 61.985 62.100 0.115 0.000 1.013 65 T CB -0.319 68.614 68.868 0.107 0.000 0.975 65 T HN 0.489 nan 8.240 nan 0.000 0.518 66 Y N 3.558 123.899 120.300 0.068 0.000 2.526 66 Y HA 0.353 4.902 4.550 -0.000 0.000 0.330 66 Y C 0.103 176.033 175.900 0.049 0.000 1.156 66 Y CA -1.142 57.002 58.100 0.072 0.000 1.419 66 Y CB 0.264 38.748 38.460 0.040 0.000 1.250 66 Y HN 0.014 nan 8.280 nan 0.000 0.540 67 R N 4.919 125.037 120.500 -0.638 0.000 2.513 67 R HA 0.206 4.546 4.340 -0.000 0.000 0.301 67 R C -1.144 174.612 176.300 -0.908 0.000 0.968 67 R CA -1.062 54.656 56.100 -0.637 0.000 0.872 67 R CB 1.286 31.445 30.300 -0.236 0.000 1.177 67 R HN 0.653 nan 8.270 nan 0.000 0.444 68 D N 2.273 122.211 120.400 -0.770 0.000 2.362 68 D HA 0.090 4.730 4.640 -0.000 0.000 0.242 68 D C 0.479 176.696 176.300 -0.139 0.000 1.132 68 D CA 0.043 53.836 54.000 -0.345 0.000 0.907 68 D CB 1.256 41.982 40.800 -0.123 0.000 1.195 68 D HN 0.465 nan 8.370 nan 0.000 0.429 69 L N 2.180 123.389 121.223 -0.023 0.000 2.766 69 L HA 0.157 4.497 4.340 -0.000 0.000 0.242 69 L C 0.408 177.293 176.870 0.025 0.000 1.136 69 L CA -0.226 54.616 54.840 0.004 0.000 0.933 69 L CB 0.056 42.135 42.059 0.033 0.000 1.241 69 L HN 0.507 nan 8.230 nan 0.000 0.522 70 R N 0.998 121.521 120.500 0.038 0.000 3.022 70 R HA -0.227 4.113 4.340 -0.000 0.000 0.248 70 R C -0.347 175.982 176.300 0.049 0.000 0.874 70 R CA 0.571 56.699 56.100 0.046 0.000 0.626 70 R CB -2.028 28.290 30.300 0.030 0.000 1.255 70 R HN 0.265 nan 8.270 nan 0.000 0.496 71 K N 0.939 121.378 120.400 0.066 0.000 2.690 71 K HA 0.286 4.606 4.320 -0.000 0.000 0.264 71 K C -0.016 176.636 176.600 0.087 0.000 1.040 71 K CA 0.050 56.376 56.287 0.066 0.000 0.946 71 K CB 1.651 34.188 32.500 0.061 0.000 1.268 71 K HN 0.437 nan 8.250 nan 0.000 0.473 72 G N 1.359 110.209 108.800 0.083 0.000 2.606 72 G HA2 0.446 4.406 3.960 -0.000 0.000 0.252 72 G HA3 0.446 4.406 3.960 -0.000 0.000 0.252 72 G C -0.968 174.007 174.900 0.126 0.000 1.206 72 G CA -0.312 44.851 45.100 0.105 0.000 0.861 72 G HN 0.358 nan 8.290 nan 0.000 0.561 73 V N 0.707 120.726 119.914 0.175 0.000 3.048 73 V HA 0.717 4.836 4.120 -0.000 0.000 0.303 73 V C -2.022 174.210 176.094 0.230 0.000 1.214 73 V CA -0.948 61.472 62.300 0.200 0.000 0.984 73 V CB 1.942 33.920 31.823 0.257 0.000 1.054 73 V HN 0.902 nan 8.190 nan 0.000 0.430 74 Y N 4.736 124.984 120.300 -0.086 0.000 2.470 74 Y HA 0.815 5.365 4.550 -0.000 0.000 0.341 74 Y C -1.494 174.063 175.900 -0.572 0.000 1.021 74 Y CA -0.558 57.367 58.100 -0.293 0.000 1.025 74 Y CB 2.298 40.643 38.460 -0.192 0.000 1.266 74 Y HN 0.525 nan 8.280 nan 0.000 0.448 75 V N 7.510 126.349 119.914 -1.791 0.000 2.668 75 V HA 0.514 4.634 4.120 -0.000 0.000 0.304 75 V C -2.720 172.199 176.094 -1.959 0.000 1.071 75 V CA -1.515 59.728 62.300 -1.762 0.000 0.894 75 V CB 2.131 32.930 31.823 -1.707 0.000 1.008 75 V HN 0.657 nan 8.190 nan 0.000 0.425 76 P HA 0.626 nan 4.420 nan 0.000 0.301 76 P C -1.592 175.204 177.300 -0.839 0.000 1.350 76 P CA -0.517 62.014 63.100 -0.948 0.000 0.941 76 P CB 1.843 33.262 31.700 -0.468 0.000 1.128 77 Y N -0.588 119.578 120.300 -0.223 0.000 2.862 77 Y HA 0.320 4.870 4.550 -0.000 0.000 0.347 77 Y C 2.566 178.438 175.900 -0.045 0.000 1.234 77 Y CA -0.011 58.033 58.100 -0.094 0.000 1.204 77 Y CB -0.524 37.930 38.460 -0.010 0.000 1.464 77 Y HN 0.358 nan 8.280 nan 0.000 0.710 78 T N -2.076 112.587 114.554 0.182 0.000 2.857 78 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 78 T C 1.332 176.079 174.700 0.078 0.000 1.048 78 T CA 2.118 64.268 62.100 0.082 0.000 1.139 78 T CB 0.003 68.901 68.868 0.050 0.000 0.874 78 T HN 0.638 nan 8.240 nan 0.000 0.455 79 Q N 0.062 119.931 119.800 0.115 0.000 2.619 79 Q HA 0.357 4.697 4.340 -0.000 0.000 0.230 79 Q C 1.379 177.462 176.000 0.138 0.000 0.871 79 Q CA 0.245 56.112 55.803 0.106 0.000 0.934 79 Q CB 0.293 29.090 28.738 0.098 0.000 1.183 79 Q HN 0.595 nan 8.270 nan 0.000 0.631 80 G N 1.456 110.385 108.800 0.215 0.000 2.634 80 G HA2 0.352 4.312 3.960 -0.000 0.000 0.255 80 G HA3 0.352 4.312 3.960 -0.000 0.000 0.255 80 G C -0.874 174.140 174.900 0.191 0.000 1.205 80 G CA -0.175 45.090 45.100 0.275 0.000 0.884 80 G HN 0.286 nan 8.290 nan 0.000 0.549 81 K N -1.052 119.403 120.400 0.092 0.000 2.607 81 K HA 0.469 4.789 4.320 -0.000 0.000 0.287 81 K C -1.489 174.984 176.600 -0.212 0.000 0.996 81 K CA -1.104 55.032 56.287 -0.252 0.000 0.876 81 K CB 1.755 34.119 32.500 -0.226 0.000 1.496 81 K HN 0.856 nan 8.250 nan 0.000 0.415 82 W N 0.542 121.616 121.300 -0.377 0.000 3.137 82 W HA 0.496 5.155 4.660 -0.000 0.000 0.324 82 W C -1.489 174.944 176.519 -0.143 0.000 1.253 82 W CA -0.721 56.479 57.345 -0.242 0.000 1.183 82 W CB 1.050 30.274 29.460 -0.393 0.000 1.424 82 W HN 0.879 nan 8.180 nan 0.000 0.566 83 E N 1.298 121.781 120.200 0.471 0.000 2.336 83 E HA 0.865 5.215 4.350 -0.000 0.000 0.267 83 E C -0.547 176.328 176.600 0.458 0.000 0.906 83 E CA -0.842 55.841 56.400 0.472 0.000 0.781 83 E CB 2.756 32.651 29.700 0.325 0.000 1.261 83 E HN 0.746 nan 8.360 nan 0.000 0.436 84 G N 0.809 109.836 108.800 0.378 0.000 2.650 84 G HA2 0.377 4.336 3.960 -0.000 0.000 0.310 84 G HA3 0.377 4.336 3.960 -0.000 0.000 0.310 84 G C -1.535 173.471 174.900 0.176 0.000 1.270 84 G CA -0.814 44.415 45.100 0.214 0.000 0.810 84 G HN 0.506 nan 8.290 nan 0.000 0.493 85 E N -0.092 120.186 120.200 0.130 0.000 2.187 85 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 85 E C -0.224 176.464 176.600 0.147 0.000 0.896 85 E CA -0.529 55.951 56.400 0.134 0.000 0.766 85 E CB 2.630 32.406 29.700 0.126 0.000 1.142 85 E HN 0.321 nan 8.360 nan 0.000 0.408 86 L N 1.646 122.957 121.223 0.146 0.000 2.476 86 L HA 0.636 4.976 4.340 -0.000 0.000 0.255 86 L C 0.653 177.627 176.870 0.173 0.000 1.218 86 L CA 0.153 55.080 54.840 0.146 0.000 0.819 86 L CB 0.594 42.727 42.059 0.123 0.000 1.119 86 L HN 0.762 nan 8.230 nan 0.000 0.485 87 G N -0.655 108.249 108.800 0.173 0.000 2.376 87 G HA2 0.351 4.311 3.960 -0.000 0.000 0.302 87 G HA3 0.351 4.311 3.960 -0.000 0.000 0.302 87 G C -0.921 174.097 174.900 0.196 0.000 1.586 87 G CA -0.249 44.969 45.100 0.196 0.000 0.907 87 G HN 0.671 nan 8.290 nan 0.000 0.655 88 T N -1.333 113.304 114.554 0.138 0.000 2.884 88 T HA 0.851 5.201 4.350 -0.000 0.000 0.277 88 T C -0.433 174.412 174.700 0.242 0.000 0.976 88 T CA -0.109 62.089 62.100 0.162 0.000 0.956 88 T CB 2.625 71.552 68.868 0.098 0.000 1.113 88 T HN 0.882 nan 8.240 nan 0.000 0.554 89 D N -1.422 119.113 120.400 0.224 0.000 2.827 89 D HA 0.269 4.908 4.640 -0.000 0.000 0.336 89 D C -1.498 174.911 176.300 0.182 0.000 1.374 89 D CA -0.648 53.499 54.000 0.244 0.000 0.794 89 D CB 0.874 41.886 40.800 0.354 0.000 1.364 89 D HN 0.625 nan 8.370 nan 0.000 0.464 90 L N 0.894 122.215 121.223 0.163 0.000 2.325 90 L HA 0.695 5.035 4.340 -0.000 0.000 0.279 90 L C -0.277 176.676 176.870 0.138 0.000 1.054 90 L CA -0.920 53.998 54.840 0.129 0.000 0.804 90 L CB 1.697 43.815 42.059 0.097 0.000 1.200 90 L HN 0.145 nan 8.230 nan 0.000 0.436 91 V N 1.846 121.849 119.914 0.148 0.000 2.760 91 V HA 0.526 4.646 4.120 -0.000 0.000 0.309 91 V C -0.519 175.658 176.094 0.138 0.000 1.077 91 V CA -0.286 62.118 62.300 0.173 0.000 0.910 91 V CB 2.353 34.368 31.823 0.319 0.000 1.008 91 V HN 0.825 nan 8.190 nan 0.000 0.424 92 S N 3.748 119.500 115.700 0.087 0.000 2.564 92 S HA 0.745 5.215 4.470 -0.000 0.000 0.274 92 S C -1.086 173.530 174.600 0.027 0.000 1.124 92 S CA -0.479 57.758 58.200 0.063 0.000 0.869 92 S CB 1.651 64.875 63.200 0.039 0.000 1.105 92 S HN 0.540 nan 8.310 nan 0.000 0.472 93 I N 3.601 124.188 120.570 0.028 0.000 2.502 93 I HA 0.310 4.480 4.170 -0.000 0.000 0.276 93 I C -2.009 174.103 176.117 -0.008 0.000 1.057 93 I CA -2.081 59.224 61.300 0.009 0.000 1.163 93 I CB 1.588 39.601 38.000 0.021 0.000 1.288 93 I HN 0.394 nan 8.210 nan 0.000 0.479 94 P HA -0.190 nan 4.420 nan 0.000 0.217 94 P C 0.482 177.570 177.300 -0.354 0.000 1.151 94 P CA 1.578 64.556 63.100 -0.203 0.000 0.849 94 P CB 0.020 31.575 31.700 -0.242 0.000 0.787 95 H N -1.163 117.932 119.070 0.041 0.000 2.452 95 H HA 0.516 5.072 4.556 -0.000 0.000 0.240 95 H C 0.959 176.317 175.328 0.051 0.000 1.498 95 H CA 0.015 56.091 56.048 0.046 0.000 1.142 95 H CB -0.005 29.782 29.762 0.042 0.000 1.599 95 H HN 0.121 nan 8.280 nan 0.000 0.527 96 G N 1.151 110.014 108.800 0.104 0.000 3.107 96 G HA2 0.322 4.282 3.960 -0.000 0.000 0.233 96 G HA3 0.322 4.282 3.960 -0.000 0.000 0.233 96 G C -2.598 172.366 174.900 0.105 0.000 1.168 96 G CA -0.908 44.256 45.100 0.105 0.000 0.801 96 G HN 0.034 nan 8.290 nan 0.000 0.605 97 P HA 0.241 nan 4.420 nan 0.000 0.277 97 P C -0.873 176.464 177.300 0.062 0.000 1.271 97 P CA -0.482 62.677 63.100 0.098 0.000 0.795 97 P CB 1.001 32.759 31.700 0.096 0.000 1.101 98 N N 0.149 118.882 118.700 0.055 0.000 3.322 98 N HA 0.294 5.034 4.740 -0.000 0.000 0.290 98 N C -0.836 174.691 175.510 0.028 0.000 1.297 98 N CA -0.251 52.821 53.050 0.035 0.000 1.167 98 N CB -1.012 37.495 38.487 0.033 0.000 1.434 98 N HN 0.227 nan 8.380 nan 0.000 0.526 99 V N -1.845 118.082 119.914 0.022 0.000 3.087 99 V HA 0.732 4.852 4.120 -0.000 0.000 0.306 99 V C -0.202 175.898 176.094 0.010 0.000 1.187 99 V CA -0.784 61.522 62.300 0.009 0.000 0.999 99 V CB 1.813 33.629 31.823 -0.012 0.000 1.049 99 V HN 0.090 nan 8.190 nan 0.000 0.431 100 T N 2.315 116.871 114.554 0.003 0.000 2.893 100 T HA 0.848 5.198 4.350 -0.000 0.000 0.291 100 T C -0.370 174.325 174.700 -0.008 0.000 1.028 100 T CA -0.354 61.755 62.100 0.016 0.000 0.995 100 T CB 1.693 70.577 68.868 0.027 0.000 1.051 100 T HN 1.689 nan 8.240 nan 0.000 0.470 101 V N 0.265 120.182 119.914 0.004 0.000 3.102 101 V HA 0.784 4.904 4.120 -0.000 0.000 0.312 101 V C -0.773 175.328 176.094 0.013 0.000 1.135 101 V CA -1.540 60.734 62.300 -0.044 0.000 1.022 101 V CB 2.087 33.812 31.823 -0.163 0.000 1.056 101 V HN 0.834 nan 8.190 nan 0.000 0.436 102 R N 1.537 122.032 120.500 -0.008 0.000 2.246 102 R HA 0.825 5.165 4.340 -0.000 0.000 0.332 102 R C -0.492 175.832 176.300 0.040 0.000 0.974 102 R CA 0.259 56.382 56.100 0.039 0.000 0.837 102 R CB 1.020 31.335 30.300 0.026 0.000 1.145 102 R HN 1.323 nan 8.270 nan 0.000 0.467 103 A N 4.034 126.930 122.820 0.126 0.000 2.475 103 A HA 0.390 4.710 4.320 -0.000 0.000 0.301 103 A C -1.048 176.690 177.584 0.257 0.000 1.059 103 A CA -1.052 51.090 52.037 0.174 0.000 0.710 103 A CB 1.260 20.406 19.000 0.242 0.000 1.288 103 A HN 0.897 nan 8.150 nan 0.000 0.408 104 N N 0.314 119.154 118.700 0.234 0.000 2.407 104 N HA 0.404 5.144 4.740 -0.000 0.000 0.250 104 N C -0.739 174.925 175.510 0.258 0.000 1.236 104 N CA 0.674 53.855 53.050 0.218 0.000 0.879 104 N CB 0.410 39.007 38.487 0.183 0.000 1.088 104 N HN 0.509 nan 8.380 nan 0.000 0.450 105 I N 0.560 121.214 120.570 0.141 0.000 2.548 105 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 105 I C -0.694 175.401 176.117 -0.037 0.000 1.103 105 I CA -0.977 60.288 61.300 -0.057 0.000 1.049 105 I CB 1.833 39.781 38.000 -0.086 0.000 1.232 105 I HN 0.473 nan 8.210 nan 0.000 0.429 106 A N 5.075 127.804 122.820 -0.152 0.000 2.415 106 A HA 0.677 4.997 4.320 -0.000 0.000 0.309 106 A C 0.593 178.055 177.584 -0.203 0.000 1.356 106 A CA -0.353 51.610 52.037 -0.124 0.000 0.998 106 A CB 0.201 19.110 19.000 -0.151 0.000 1.145 106 A HN 0.851 nan 8.150 nan 0.000 0.545 107 A N 4.102 126.906 122.820 -0.026 0.000 2.444 107 A HA 0.464 4.784 4.320 -0.000 0.000 0.287 107 A C 0.249 177.814 177.584 -0.032 0.000 1.195 107 A CA -0.175 51.871 52.037 0.015 0.000 0.858 107 A CB -0.456 18.582 19.000 0.064 0.000 1.117 107 A HN 0.774 nan 8.150 nan 0.000 0.521 108 I N 3.553 124.073 120.570 -0.085 0.000 2.533 108 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 108 I C 1.647 177.805 176.117 0.069 0.000 1.109 108 I CA 0.396 61.669 61.300 -0.044 0.000 1.412 108 I CB 1.190 39.169 38.000 -0.035 0.000 1.396 108 I HN 0.902 nan 8.210 nan 0.000 0.543 109 T N 1.906 116.523 114.554 0.106 0.000 3.056 109 T HA 0.196 4.545 4.350 -0.000 0.000 0.241 109 T C 0.333 175.102 174.700 0.116 0.000 1.006 109 T CA -0.138 62.013 62.100 0.085 0.000 1.115 109 T CB 0.184 69.099 68.868 0.078 0.000 0.939 109 T HN 0.688 nan 8.240 nan 0.000 0.462 110 E N 0.708 121.014 120.200 0.176 0.000 2.458 110 E HA 0.665 5.015 4.350 -0.000 0.000 0.278 110 E C -1.338 175.430 176.600 0.279 0.000 1.004 110 E CA -1.198 55.329 56.400 0.212 0.000 0.823 110 E CB 1.840 31.626 29.700 0.145 0.000 1.396 110 E HN 0.277 nan 8.360 nan 0.000 0.463 111 S N 0.302 116.182 115.700 0.299 0.000 2.558 111 S HA 0.389 4.859 4.470 -0.000 0.000 0.277 111 S C -1.970 172.810 174.600 0.300 0.000 1.143 111 S CA -0.999 57.392 58.200 0.318 0.000 0.865 111 S CB 1.840 65.274 63.200 0.391 0.000 1.102 111 S HN 0.654 nan 8.310 nan 0.000 0.454 112 D N 1.103 121.652 120.400 0.250 0.000 2.787 112 D HA 0.347 4.987 4.640 -0.000 0.000 0.246 112 D C -0.532 175.911 176.300 0.239 0.000 1.150 112 D CA -0.409 53.727 54.000 0.226 0.000 0.864 112 D CB 1.480 42.378 40.800 0.163 0.000 1.481 112 D HN 0.797 nan 8.370 nan 0.000 0.509 113 K N 2.019 122.564 120.400 0.241 0.000 2.948 113 K HA -0.252 4.068 4.320 -0.000 0.000 0.253 113 K C 0.245 177.004 176.600 0.264 0.000 0.970 113 K CA 0.556 56.980 56.287 0.229 0.000 0.716 113 K CB -0.987 31.619 32.500 0.177 0.000 1.249 113 K HN 0.399 nan 8.250 nan 0.000 0.483 114 F N 0.091 120.072 119.950 0.052 0.000 2.394 114 F HA 0.259 4.785 4.527 -0.000 0.000 0.269 114 F C 0.748 176.472 175.800 -0.128 0.000 1.012 114 F CA -0.142 57.831 58.000 -0.045 0.000 1.138 114 F CB 0.015 38.927 39.000 -0.147 0.000 1.140 114 F HN -0.069 nan 8.300 nan 0.000 0.623 115 F N 1.718 121.519 119.950 -0.248 0.000 2.586 115 F HA 0.221 4.748 4.527 -0.000 0.000 0.344 115 F C 0.104 175.740 175.800 -0.273 0.000 1.188 115 F CA 0.362 58.038 58.000 -0.541 0.000 1.359 115 F CB -0.016 38.672 39.000 -0.519 0.000 1.129 115 F HN -0.195 nan 8.300 nan 0.000 0.609 116 I N 1.175 121.542 120.570 -0.338 0.000 2.608 116 I HA 0.174 4.344 4.170 -0.000 0.000 0.295 116 I C -0.378 175.236 176.117 -0.838 0.000 1.049 116 I CA -1.153 59.883 61.300 -0.441 0.000 1.063 116 I CB 1.747 39.502 38.000 -0.407 0.000 1.248 116 I HN 0.447 nan 8.210 nan 0.000 0.424 117 N N 3.442 121.327 118.700 -1.358 0.000 2.411 117 N HA 0.051 4.791 4.740 -0.000 0.000 0.265 117 N C 0.897 176.063 175.510 -0.574 0.000 1.266 117 N CA 1.408 53.671 53.050 -1.310 0.000 0.889 117 N CB 0.469 38.335 38.487 -1.035 0.000 1.069 117 N HN 0.870 nan 8.380 nan 0.000 0.476 118 G N 2.458 111.025 108.800 -0.388 0.000 2.341 118 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.292 118 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.292 118 G C 1.104 175.888 174.900 -0.193 0.000 1.021 118 G CA 1.074 46.082 45.100 -0.152 0.000 0.905 118 G HN 0.801 nan 8.290 nan 0.000 0.508 119 S N -0.478 114.994 115.700 -0.380 0.000 2.406 119 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 119 S C 1.629 176.054 174.600 -0.292 0.000 1.020 119 S CA 1.330 59.281 58.200 -0.416 0.000 0.965 119 S CB -0.145 62.538 63.200 -0.861 0.000 0.798 119 S HN 1.489 nan 8.310 nan 0.000 0.488 120 N N 0.299 118.807 118.700 -0.320 0.000 2.948 120 N HA -0.110 4.629 4.740 -0.000 0.000 0.239 120 N C -0.373 174.854 175.510 -0.471 0.000 0.954 120 N CA 1.472 54.382 53.050 -0.233 0.000 0.941 120 N CB -1.819 36.633 38.487 -0.058 0.000 1.101 120 N HN 0.887 nan 8.380 nan 0.000 0.579 121 W N -0.447 120.583 121.300 -0.450 0.000 2.655 121 W HA 0.718 5.378 4.660 -0.000 0.000 0.358 121 W C 0.275 176.679 176.519 -0.193 0.000 1.100 121 W CA -0.517 56.566 57.345 -0.437 0.000 1.195 121 W CB 0.393 29.637 29.460 -0.360 0.000 1.403 121 W HN -0.084 nan 8.180 nan 0.000 0.589 122 E N 0.388 120.803 120.200 0.359 0.000 2.665 122 E HA 0.293 4.643 4.350 -0.000 0.000 0.225 122 E C 0.455 177.342 176.600 0.479 0.000 0.922 122 E CA 0.036 56.590 56.400 0.257 0.000 1.242 122 E CB 1.573 31.294 29.700 0.035 0.000 1.197 122 E HN 0.630 nan 8.360 nan 0.000 0.581 123 G N 0.079 109.151 108.800 0.453 0.000 2.749 123 G HA2 0.711 4.670 3.960 -0.000 0.000 0.300 123 G HA3 0.711 4.670 3.960 -0.000 0.000 0.300 123 G C -1.715 173.270 174.900 0.142 0.000 1.352 123 G CA -0.595 44.682 45.100 0.295 0.000 0.789 123 G HN 0.031 nan 8.290 nan 0.000 0.509 124 I N -0.518 120.125 120.570 0.122 0.000 2.722 124 I HA 0.603 4.772 4.170 -0.000 0.000 0.295 124 I C -1.760 174.486 176.117 0.214 0.000 1.161 124 I CA -1.136 60.198 61.300 0.056 0.000 1.032 124 I CB 2.391 40.452 38.000 0.102 0.000 1.244 124 I HN 0.450 nan 8.210 nan 0.000 0.421 125 L N 7.362 128.631 121.223 0.076 0.000 2.384 125 L HA 0.638 4.978 4.340 -0.000 0.000 0.261 125 L C -0.131 176.728 176.870 -0.018 0.000 1.024 125 L CA -0.048 54.809 54.840 0.028 0.000 0.899 125 L CB 1.019 42.916 42.059 -0.271 0.000 1.243 125 L HN 0.587 nan 8.230 nan 0.000 0.449 126 G N 4.036 112.893 108.800 0.096 0.000 2.378 126 G HA2 0.401 4.361 3.960 -0.000 0.000 0.255 126 G HA3 0.401 4.361 3.960 -0.000 0.000 0.255 126 G C 0.307 175.221 174.900 0.024 0.000 1.270 126 G CA -0.338 44.809 45.100 0.078 0.000 0.876 126 G HN 0.716 nan 8.290 nan 0.000 0.521 127 L N 1.801 123.005 121.223 -0.030 0.000 2.817 127 L HA 0.287 4.627 4.340 -0.000 0.000 0.248 127 L C 1.962 178.837 176.870 0.008 0.000 1.133 127 L CA -0.064 54.710 54.840 -0.110 0.000 0.935 127 L CB 0.003 41.804 42.059 -0.430 0.000 1.266 127 L HN 0.620 nan 8.230 nan 0.000 0.535 128 A N -0.226 122.620 122.820 0.042 0.000 2.250 128 A HA 0.176 4.496 4.320 -0.000 0.000 0.284 128 A C -0.520 176.892 177.584 -0.287 0.000 1.269 128 A CA 0.460 52.347 52.037 -0.250 0.000 0.834 128 A CB -0.124 18.806 19.000 -0.117 0.000 1.146 128 A HN 0.133 nan 8.150 nan 0.000 0.509 129 Y N -2.464 117.728 120.300 -0.180 0.000 2.458 129 Y HA 0.461 5.011 4.550 -0.000 0.000 0.322 129 Y C 1.656 177.537 175.900 -0.031 0.000 1.259 129 Y CA 0.077 58.130 58.100 -0.078 0.000 1.302 129 Y CB 1.081 39.484 38.460 -0.095 0.000 1.314 129 Y HN 0.698 nan 8.280 nan 0.000 0.509 130 A N 0.230 123.171 122.820 0.200 0.000 1.927 130 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 130 A C 1.967 179.601 177.584 0.084 0.000 1.185 130 A CA 2.285 54.394 52.037 0.121 0.000 0.639 130 A CB -0.708 18.359 19.000 0.111 0.000 0.820 130 A HN 0.931 nan 8.150 nan 0.000 0.451 131 E N -0.398 119.852 120.200 0.084 0.000 2.219 131 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 131 E C 1.447 178.075 176.600 0.047 0.000 0.998 131 E CA 1.529 57.962 56.400 0.056 0.000 0.818 131 E CB -0.222 29.511 29.700 0.055 0.000 0.741 131 E HN 0.883 nan 8.360 nan 0.000 0.477 132 I N -2.644 117.935 120.570 0.014 0.000 3.941 132 I HA 0.329 4.499 4.170 -0.000 0.000 0.335 132 I C 0.591 176.703 176.117 -0.009 0.000 1.402 132 I CA -0.571 60.709 61.300 -0.033 0.000 1.112 132 I CB 0.409 38.272 38.000 -0.230 0.000 1.043 132 I HN -0.204 nan 8.210 nan 0.000 0.395 133 A N 2.240 125.077 122.820 0.028 0.000 2.531 133 A HA 0.395 4.715 4.320 -0.000 0.000 0.236 133 A C 0.218 177.822 177.584 0.034 0.000 1.062 133 A CA 0.075 52.142 52.037 0.050 0.000 0.760 133 A CB 0.205 19.251 19.000 0.076 0.000 0.995 133 A HN 0.365 nan 8.150 nan 0.000 0.501 134 R N 2.359 122.876 120.500 0.028 0.000 2.532 134 R HA 0.386 4.725 4.340 -0.000 0.000 0.295 134 R C -2.305 174.030 176.300 0.058 0.000 0.968 134 R CA -2.341 53.764 56.100 0.010 0.000 0.916 134 R CB 0.583 30.836 30.300 -0.079 0.000 1.124 134 R HN 0.423 nan 8.270 nan 0.000 0.463 135 P HA -0.072 nan 4.420 nan 0.000 0.220 135 P C -0.501 176.820 177.300 0.035 0.000 1.152 135 P CA 1.051 64.176 63.100 0.043 0.000 0.812 135 P CB 0.350 32.081 31.700 0.052 0.000 0.792 136 D N -3.084 117.341 120.400 0.042 0.000 2.677 136 D HA 0.076 4.716 4.640 -0.000 0.000 0.298 136 D C -0.105 176.220 176.300 0.042 0.000 1.250 136 D CA -0.733 53.288 54.000 0.036 0.000 0.888 136 D CB -0.255 40.563 40.800 0.030 0.000 1.397 136 D HN -0.240 nan 8.370 nan 0.000 0.461 137 D N -0.600 119.821 120.400 0.036 0.000 2.400 137 D HA -0.122 4.517 4.640 -0.000 0.000 0.242 137 D C 0.839 177.165 176.300 0.044 0.000 1.077 137 D CA 0.981 55.005 54.000 0.040 0.000 0.943 137 D CB -0.320 40.498 40.800 0.029 0.000 0.882 137 D HN 0.299 nan 8.370 nan 0.000 0.529 138 S N -0.847 114.879 115.700 0.044 0.000 2.506 138 S HA 0.075 4.544 4.470 -0.000 0.000 0.219 138 S C 0.882 175.514 174.600 0.053 0.000 1.031 138 S CA -0.610 57.616 58.200 0.043 0.000 0.911 138 S CB -0.341 62.880 63.200 0.034 0.000 0.812 138 S HN 0.131 nan 8.310 nan 0.000 0.497 139 L N 3.831 125.093 121.223 0.065 0.000 2.574 139 L HA 0.298 4.638 4.340 -0.000 0.000 0.281 139 L C 0.374 177.298 176.870 0.091 0.000 1.212 139 L CA 0.198 55.088 54.840 0.083 0.000 1.082 139 L CB -0.726 41.392 42.059 0.098 0.000 1.362 139 L HN 0.340 nan 8.230 nan 0.000 0.451 140 E N 5.569 125.817 120.200 0.080 0.000 2.765 140 E HA -0.055 4.295 4.350 -0.000 0.000 0.256 140 E C -2.135 174.532 176.600 0.112 0.000 0.935 140 E CA -0.993 55.456 56.400 0.082 0.000 0.954 140 E CB 0.492 30.224 29.700 0.054 0.000 0.908 140 E HN 0.386 nan 8.360 nan 0.000 0.500 141 P HA 0.037 nan 4.420 nan 0.000 0.281 141 P C 0.005 177.406 177.300 0.169 0.000 1.249 141 P CA -0.399 62.804 63.100 0.171 0.000 0.810 141 P CB 0.506 32.296 31.700 0.150 0.000 1.008 142 F N 2.155 122.143 119.950 0.064 0.000 2.037 142 F HA -0.322 4.205 4.527 -0.000 0.000 0.296 142 F C 2.037 177.822 175.800 -0.025 0.000 1.132 142 F CA 1.825 59.811 58.000 -0.024 0.000 1.211 142 F CB -1.069 37.813 39.000 -0.197 0.000 0.951 142 F HN 0.236 nan 8.300 nan 0.000 0.503 143 F N 1.440 121.350 119.950 -0.066 0.000 2.147 143 F HA -0.285 4.241 4.527 -0.000 0.000 0.301 143 F C 2.441 178.135 175.800 -0.176 0.000 1.084 143 F CA 2.302 60.202 58.000 -0.165 0.000 1.268 143 F CB -0.709 38.257 39.000 -0.057 0.000 1.009 143 F HN 0.132 nan 8.300 nan 0.000 0.486 144 D N -0.740 119.678 120.400 0.029 0.000 2.117 144 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 144 D C 2.377 178.585 176.300 -0.153 0.000 0.987 144 D CA 1.738 55.735 54.000 -0.006 0.000 0.829 144 D CB -0.171 40.669 40.800 0.066 0.000 0.961 144 D HN 0.286 nan 8.370 nan 0.000 0.460 145 S N 1.177 116.748 115.700 -0.215 0.000 2.359 145 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 145 S C 2.100 176.476 174.600 -0.373 0.000 1.035 145 S CA 0.547 58.595 58.200 -0.253 0.000 1.018 145 S CB -0.442 62.600 63.200 -0.264 0.000 0.876 145 S HN 0.259 nan 8.310 nan 0.000 0.448 146 L N 1.727 122.586 121.223 -0.607 0.000 2.012 146 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 146 L C 2.133 178.717 176.870 -0.476 0.000 1.073 146 L CA 1.484 55.941 54.840 -0.639 0.000 0.748 146 L CB -0.352 41.173 42.059 -0.890 0.000 0.891 146 L HN 0.135 nan 8.230 nan 0.000 0.431 147 V N -0.235 119.384 119.914 -0.491 0.000 2.515 147 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 147 V C 2.596 178.568 176.094 -0.203 0.000 1.058 147 V CA 1.839 63.955 62.300 -0.307 0.000 1.064 147 V CB -0.620 31.080 31.823 -0.204 0.000 0.675 147 V HN 0.426 nan 8.190 nan 0.000 0.461 148 K N -0.138 120.150 120.400 -0.188 0.000 2.057 148 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 148 K C 2.010 178.507 176.600 -0.172 0.000 1.050 148 K CA 1.475 57.676 56.287 -0.142 0.000 0.935 148 K CB -0.091 32.346 32.500 -0.104 0.000 0.715 148 K HN 0.519 nan 8.250 nan 0.000 0.439 149 Q N 0.000 119.682 119.800 -0.197 0.000 2.360 149 Q HA -0.000 4.340 4.340 -0.000 0.000 0.202 149 Q C 0.415 176.282 176.000 -0.221 0.000 0.915 149 Q CA 0.362 56.056 55.803 -0.181 0.000 0.943 149 Q CB 0.817 29.466 28.738 -0.149 0.000 1.064 149 Q HN 0.324 nan 8.270 nan 0.000 0.511 150 T N -4.416 109.971 114.554 -0.279 0.000 2.590 150 T HA 0.280 4.630 4.350 -0.000 0.000 0.282 150 T C -0.316 174.131 174.700 -0.422 0.000 0.989 150 T CA -0.747 61.181 62.100 -0.286 0.000 1.091 150 T CB 0.801 69.571 68.868 -0.164 0.000 1.460 150 T HN 0.098 nan 8.240 nan 0.000 0.499 151 H N -1.107 117.943 119.070 -0.033 0.000 2.567 151 H HA 0.566 5.122 4.556 -0.000 0.000 0.267 151 H C -0.126 175.203 175.328 0.003 0.000 1.148 151 H CA -0.353 55.688 56.048 -0.011 0.000 1.031 151 H CB 0.508 30.272 29.762 0.003 0.000 1.691 151 H HN 0.289 nan 8.280 nan 0.000 0.588 152 V N 3.285 123.223 119.914 0.040 0.000 2.585 152 V HA 0.044 4.164 4.120 -0.000 0.000 0.296 152 V C -1.761 174.364 176.094 0.051 0.000 1.035 152 V CA -1.417 60.909 62.300 0.043 0.000 1.084 152 V CB 0.666 32.466 31.823 -0.038 0.000 0.953 152 V HN 0.234 nan 8.190 nan 0.000 0.483 153 P HA 0.004 nan 4.420 nan 0.000 0.265 153 P C -0.130 177.268 177.300 0.164 0.000 1.187 153 P CA -0.063 63.110 63.100 0.123 0.000 0.766 153 P CB 0.232 32.012 31.700 0.135 0.000 0.820 154 N N 3.235 122.043 118.700 0.179 0.000 2.892 154 N HA 0.214 4.954 4.740 -0.000 0.000 0.300 154 N C -0.855 174.855 175.510 0.334 0.000 1.211 154 N CA 0.139 53.375 53.050 0.310 0.000 1.158 154 N CB -1.153 37.474 38.487 0.234 0.000 1.455 154 N HN 0.361 nan 8.380 nan 0.000 0.524 155 L N 0.776 122.240 121.223 0.402 0.000 2.700 155 L HA 0.575 4.915 4.340 -0.000 0.000 0.255 155 L C -1.926 175.065 176.870 0.202 0.000 0.933 155 L CA -1.014 53.927 54.840 0.170 0.000 0.920 155 L CB 0.765 42.856 42.059 0.053 0.000 1.472 155 L HN 0.090 nan 8.230 nan 0.000 0.426 156 F N 1.313 121.195 119.950 -0.113 0.000 2.613 156 F HA 0.958 5.485 4.527 -0.000 0.000 0.310 156 F C -0.875 174.842 175.800 -0.137 0.000 1.085 156 F CA -0.252 57.660 58.000 -0.146 0.000 0.945 156 F CB 1.704 40.554 39.000 -0.250 0.000 1.298 156 F HN 0.626 nan 8.300 nan 0.000 0.455 157 S N 2.185 117.843 115.700 -0.071 0.000 2.599 157 S HA 0.890 5.360 4.470 -0.000 0.000 0.294 157 S C -1.370 173.263 174.600 0.055 0.000 1.094 157 S CA -0.900 57.172 58.200 -0.213 0.000 0.931 157 S CB 2.086 64.953 63.200 -0.556 0.000 1.093 157 S HN 0.833 nan 8.310 nan 0.000 0.488 158 L N 1.146 122.376 121.223 0.013 0.000 2.408 158 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 158 L C -0.589 176.376 176.870 0.158 0.000 0.986 158 L CA -0.423 54.472 54.840 0.092 0.000 0.820 158 L CB 2.199 44.288 42.059 0.050 0.000 1.303 158 L HN 0.744 nan 8.230 nan 0.000 0.411 159 Q N 4.501 124.385 119.800 0.139 0.000 2.394 159 Q HA 0.498 4.838 4.340 -0.000 0.000 0.261 159 Q C -1.852 174.098 176.000 -0.083 0.000 1.023 159 Q CA -0.551 55.314 55.803 0.103 0.000 0.720 159 Q CB 1.337 30.118 28.738 0.073 0.000 1.241 159 Q HN 0.592 nan 8.270 nan 0.000 0.483 160 L N 2.694 123.805 121.223 -0.187 0.000 2.282 160 L HA 0.597 4.937 4.340 -0.000 0.000 0.288 160 L C -0.396 176.370 176.870 -0.173 0.000 1.033 160 L CA -0.817 53.754 54.840 -0.448 0.000 0.807 160 L CB 1.330 42.843 42.059 -0.910 0.000 1.209 160 L HN 0.537 nan 8.230 nan 0.000 0.423 161 c N 1.901 120.487 118.600 -0.023 0.000 2.399 161 c HA 0.836 5.406 4.570 -0.000 0.000 0.348 161 c C 1.059 175.221 174.090 0.119 0.000 1.183 161 c CA -0.388 55.969 56.329 0.047 0.000 2.023 161 c CB 1.423 43.953 42.510 0.034 0.000 2.361 161 c HN 0.979 nan 8.230 nan 0.000 0.521 176 V N 1.841 121.705 119.914 -0.083 0.000 3.105 176 V HA 1.127 5.247 4.120 -0.000 0.000 0.311 176 V C 0.491 176.565 176.094 -0.033 0.000 1.287 176 V CA -0.169 62.103 62.300 -0.047 0.000 1.066 176 V CB 1.194 33.000 31.823 -0.029 0.000 1.105 176 V HN 1.057 nan 8.190 nan 0.000 0.462 177 G N -2.169 106.668 108.800 0.061 0.000 2.866 177 G HA2 0.960 4.920 3.960 -0.000 0.000 0.289 177 G HA3 0.960 4.920 3.960 -0.000 0.000 0.289 177 G C -0.438 174.548 174.900 0.143 0.000 1.396 177 G CA -0.269 44.868 45.100 0.062 0.000 0.848 177 G HN 1.867 nan 8.290 nan 0.000 0.515 178 G N -1.685 107.141 108.800 0.044 0.000 2.321 178 G HA2 0.530 4.490 3.960 -0.000 0.000 0.296 178 G HA3 0.530 4.490 3.960 -0.000 0.000 0.296 178 G C -1.520 173.359 174.900 -0.034 0.000 1.287 178 G CA -0.035 45.051 45.100 -0.024 0.000 0.846 178 G HN 1.141 nan 8.290 nan 0.000 0.508 179 S N -0.026 115.651 115.700 -0.037 0.000 2.594 179 S HA 0.573 5.043 4.470 -0.000 0.000 0.296 179 S C -0.390 174.224 174.600 0.024 0.000 1.124 179 S CA -0.450 57.748 58.200 -0.002 0.000 1.011 179 S CB 1.445 64.650 63.200 0.008 0.000 1.016 179 S HN 0.742 nan 8.310 nan 0.000 0.485 180 M N 5.583 125.195 119.600 0.020 0.000 2.055 180 M HA 0.458 4.938 4.480 -0.000 0.000 0.347 180 M C -1.461 174.879 176.300 0.066 0.000 1.123 180 M CA -0.577 54.748 55.300 0.040 0.000 1.035 180 M CB 0.015 32.602 32.600 -0.022 0.000 1.484 180 M HN 0.397 nan 8.290 nan 0.000 0.428 181 I N 6.930 127.554 120.570 0.089 0.000 2.301 181 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 181 I C -0.203 175.918 176.117 0.007 0.000 1.046 181 I CA -0.318 60.993 61.300 0.018 0.000 1.282 181 I CB 0.181 38.157 38.000 -0.040 0.000 1.409 181 I HN 0.737 nan 8.210 nan 0.000 0.484 182 I N 5.808 126.399 120.570 0.036 0.000 2.291 182 I HA 0.370 4.539 4.170 -0.000 0.000 0.292 182 I C 1.132 177.292 176.117 0.072 0.000 1.064 182 I CA 0.291 61.672 61.300 0.134 0.000 1.269 182 I CB 0.832 38.930 38.000 0.163 0.000 1.418 182 I HN 0.880 nan 8.210 nan 0.000 0.485 183 G N 3.816 112.679 108.800 0.104 0.000 2.179 183 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.220 183 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.220 183 G C 0.194 175.031 174.900 -0.104 0.000 0.990 183 G CA -0.344 44.798 45.100 0.069 0.000 0.646 183 G HN 1.099 nan 8.290 nan 0.000 0.517 184 G N -1.151 107.418 108.800 -0.385 0.000 2.428 184 G HA2 0.599 4.559 3.960 -0.000 0.000 0.304 184 G HA3 0.599 4.559 3.960 -0.000 0.000 0.304 184 G C -1.435 173.201 174.900 -0.440 0.000 1.303 184 G CA -0.385 44.431 45.100 -0.472 0.000 0.825 184 G HN 0.752 nan 8.290 nan 0.000 0.484 185 I N 0.916 121.367 120.570 -0.198 0.000 2.441 185 I HA 0.360 4.530 4.170 -0.000 0.000 0.295 185 I C -0.924 175.242 176.117 0.081 0.000 0.994 185 I CA -0.668 60.623 61.300 -0.015 0.000 1.144 185 I CB 2.108 40.093 38.000 -0.025 0.000 1.314 185 I HN 0.343 nan 8.210 nan 0.000 0.445 186 D N 4.859 125.359 120.400 0.167 0.000 2.303 186 D HA 0.192 4.832 4.640 -0.000 0.000 0.236 186 D C 0.677 176.976 176.300 -0.002 0.000 1.068 186 D CA -0.352 53.737 54.000 0.149 0.000 0.830 186 D CB 1.051 41.935 40.800 0.142 0.000 1.109 186 D HN 0.573 nan 8.370 nan 0.000 0.496 187 H N 1.634 120.790 119.070 0.144 0.000 2.524 187 H HA -0.074 4.482 4.556 0.000 0.000 0.282 187 H C 1.875 177.053 175.328 -0.249 0.000 1.016 187 H CA 0.893 56.909 56.048 -0.053 0.000 1.270 187 H CB 0.413 30.136 29.762 -0.065 0.000 1.394 187 H HN 0.388 nan 8.280 nan 0.000 0.568 188 S N 0.706 116.373 115.700 -0.056 0.000 2.489 188 S HA -0.000 4.469 4.470 -0.000 0.000 0.228 188 S C 1.958 176.463 174.600 -0.159 0.000 0.995 188 S CA 0.115 58.255 58.200 -0.100 0.000 0.934 188 S CB -0.471 62.705 63.200 -0.041 0.000 0.771 188 S HN 0.282 nan 8.310 nan 0.000 0.522 189 L N 0.224 121.303 121.223 -0.239 0.000 2.478 189 L HA 0.229 4.569 4.340 -0.000 0.000 0.223 189 L C 0.743 177.486 176.870 -0.211 0.000 1.140 189 L CA 0.179 54.806 54.840 -0.356 0.000 0.842 189 L CB -0.537 41.036 42.059 -0.808 0.000 0.953 189 L HN 0.611 nan 8.230 nan 0.000 0.452 190 Y N -2.136 118.018 120.300 -0.243 0.000 2.689 190 Y HA 0.666 5.215 4.550 -0.000 0.000 0.333 190 Y C -0.427 175.460 175.900 -0.023 0.000 1.190 190 Y CA -1.587 56.465 58.100 -0.080 0.000 1.063 190 Y CB 1.018 39.507 38.460 0.049 0.000 1.294 190 Y HN -0.119 nan 8.280 nan 0.000 0.466 191 T N -1.063 113.520 114.554 0.048 0.000 2.906 191 T HA 0.773 5.122 4.350 -0.000 0.000 0.295 191 T C 0.264 175.064 174.700 0.168 0.000 1.075 191 T CA -0.244 61.837 62.100 -0.032 0.000 1.005 191 T CB 1.077 69.909 68.868 -0.060 0.000 1.136 191 T HN 2.403 nan 8.240 nan 0.000 0.498 192 G N 1.623 110.489 108.800 0.109 0.000 2.645 192 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.239 192 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.239 192 G C -0.278 174.769 174.900 0.244 0.000 1.331 192 G CA -0.331 44.866 45.100 0.161 0.000 0.890 192 G HN 1.480 nan 8.290 nan 0.000 0.572 193 S N -0.536 115.265 115.700 0.169 0.000 2.617 193 S HA 0.679 5.149 4.470 -0.000 0.000 0.283 193 S C 0.388 174.942 174.600 -0.075 0.000 1.189 193 S CA -0.663 57.556 58.200 0.032 0.000 1.036 193 S CB 1.653 64.735 63.200 -0.198 0.000 1.014 193 S HN 0.686 nan 8.310 nan 0.000 0.522 194 L N 1.794 122.872 121.223 -0.242 0.000 2.380 194 L HA 0.322 4.662 4.340 -0.000 0.000 0.273 194 L C -0.895 175.585 176.870 -0.649 0.000 1.138 194 L CA -0.040 54.523 54.840 -0.462 0.000 0.832 194 L CB 0.316 42.026 42.059 -0.581 0.000 1.124 194 L HN 0.650 nan 8.230 nan 0.000 0.454 195 W N 2.338 123.218 121.300 -0.700 0.000 2.666 195 W HA 0.493 5.153 4.660 -0.000 0.000 0.334 195 W C -0.819 175.147 176.519 -0.921 0.000 1.051 195 W CA -0.290 56.517 57.345 -0.896 0.000 1.224 195 W CB 1.027 29.497 29.460 -1.650 0.000 1.405 195 W HN 0.167 nan 8.180 nan 0.000 0.513 196 Y N 1.077 121.297 120.300 -0.134 0.000 2.393 196 Y HA 0.502 5.051 4.550 -0.000 0.000 0.341 196 Y C 0.457 176.605 175.900 0.413 0.000 0.988 196 Y CA -0.976 57.184 58.100 0.100 0.000 1.078 196 Y CB 2.164 40.631 38.460 0.011 0.000 1.203 196 Y HN 0.165 nan 8.280 nan 0.000 0.453 197 T N 5.018 119.931 114.554 0.598 0.000 2.824 197 T HA 0.493 4.843 4.350 -0.000 0.000 0.280 197 T C -2.813 172.060 174.700 0.287 0.000 0.995 197 T CA -2.585 59.778 62.100 0.438 0.000 1.009 197 T CB 0.852 69.906 68.868 0.310 0.000 0.955 197 T HN 0.241 nan 8.240 nan 0.000 0.452 198 P HA 0.240 nan 4.420 nan 0.000 0.271 198 P C -0.357 177.040 177.300 0.163 0.000 1.216 198 P CA -0.207 62.990 63.100 0.163 0.000 0.776 198 P CB 0.268 32.045 31.700 0.130 0.000 0.881 199 I N 3.363 124.030 120.570 0.162 0.000 2.517 199 I HA 0.068 4.238 4.170 -0.000 0.000 0.285 199 I C 2.024 178.232 176.117 0.152 0.000 1.106 199 I CA 0.129 61.544 61.300 0.190 0.000 1.402 199 I CB 0.448 38.585 38.000 0.227 0.000 1.399 199 I HN 0.459 nan 8.210 nan 0.000 0.535 200 R N 6.178 126.781 120.500 0.173 0.000 2.081 200 R HA 0.038 4.378 4.340 -0.000 0.000 0.235 200 R C 0.738 177.108 176.300 0.117 0.000 1.131 200 R CA 1.301 57.489 56.100 0.145 0.000 0.960 200 R CB 0.288 30.692 30.300 0.175 0.000 0.856 200 R HN 0.664 nan 8.270 nan 0.000 0.436 201 R N -0.285 120.313 120.500 0.164 0.000 2.634 201 R HA 0.095 4.435 4.340 -0.000 0.000 0.263 201 R C -1.634 174.748 176.300 0.138 0.000 1.060 201 R CA -0.542 55.615 56.100 0.096 0.000 0.898 201 R CB 1.542 31.866 30.300 0.039 0.000 1.253 201 R HN 0.155 nan 8.270 nan 0.000 0.461 202 E N 4.647 124.771 120.200 -0.127 0.000 1.924 202 E HA 0.119 4.469 4.350 -0.000 0.000 0.261 202 E C -0.148 176.325 176.600 -0.211 0.000 1.088 202 E CA -0.143 55.912 56.400 -0.576 0.000 0.909 202 E CB 0.359 29.388 29.700 -1.119 0.000 1.112 202 E HN 0.468 nan 8.360 nan 0.000 0.425 203 W N 1.734 122.893 121.300 -0.235 0.000 4.502 203 W HA 0.180 4.840 4.660 -0.000 0.000 0.167 203 W C -0.258 176.140 176.519 -0.202 0.000 3.449 203 W CA -0.261 56.976 57.345 -0.179 0.000 1.214 203 W CB -0.641 28.706 29.460 -0.189 0.000 2.088 203 W HN 0.069 nan 8.180 nan 0.000 0.386 204 Y N 0.965 120.915 120.300 -0.584 0.000 2.188 204 Y HA 0.200 4.750 4.550 -0.000 0.000 0.360 204 Y C -0.021 175.773 175.900 -0.177 0.000 1.324 204 Y CA 0.056 57.905 58.100 -0.418 0.000 1.726 204 Y CB -0.372 37.722 38.460 -0.610 0.000 1.536 204 Y HN -0.133 nan 8.280 nan 0.000 0.628 205 Y N 0.756 121.224 120.300 0.281 0.000 2.595 205 Y HA 0.174 4.724 4.550 -0.000 0.000 0.347 205 Y C 0.275 176.309 175.900 0.223 0.000 1.025 205 Y CA -0.365 57.928 58.100 0.322 0.000 1.295 205 Y CB 0.060 38.764 38.460 0.408 0.000 1.147 205 Y HN 0.393 nan 8.280 nan 0.000 0.515 206 E N 3.654 124.041 120.200 0.311 0.000 2.197 206 E HA 0.530 4.880 4.350 -0.000 0.000 0.281 206 E C -1.045 175.700 176.600 0.243 0.000 0.995 206 E CA -0.687 55.873 56.400 0.266 0.000 0.808 206 E CB 1.074 31.008 29.700 0.390 0.000 1.093 206 E HN 0.483 nan 8.360 nan 0.000 0.394 207 V N 1.797 121.827 119.914 0.192 0.000 3.126 207 V HA 0.605 4.725 4.120 -0.000 0.000 0.314 207 V C -0.552 175.615 176.094 0.121 0.000 1.138 207 V CA -0.946 61.446 62.300 0.153 0.000 1.034 207 V CB 1.767 33.669 31.823 0.132 0.000 1.075 207 V HN 0.639 nan 8.190 nan 0.000 0.442 208 I N 2.634 123.258 120.570 0.090 0.000 2.328 208 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 208 I C -0.316 175.813 176.117 0.021 0.000 1.012 208 I CA -0.433 60.914 61.300 0.078 0.000 1.195 208 I CB 1.399 39.450 38.000 0.086 0.000 1.350 208 I HN 0.535 nan 8.210 nan 0.000 0.464 209 I N 6.879 127.467 120.570 0.030 0.000 2.474 209 I HA 0.052 4.222 4.170 -0.000 0.000 0.287 209 I C 1.209 177.361 176.117 0.058 0.000 1.048 209 I CA -0.060 61.224 61.300 -0.027 0.000 1.383 209 I CB 1.310 39.271 38.000 -0.064 0.000 1.412 209 I HN 0.482 nan 8.210 nan 0.000 0.531 210 V N 2.504 122.418 119.914 0.001 0.000 3.570 210 V HA 0.386 4.505 4.120 -0.000 0.000 0.257 210 V C 0.503 176.629 176.094 0.053 0.000 1.272 210 V CA -0.034 62.293 62.300 0.045 0.000 1.079 210 V CB 0.008 31.821 31.823 -0.017 0.000 0.829 210 V HN 0.877 nan 8.190 nan 0.000 0.454 211 R N -0.391 120.087 120.500 -0.036 0.000 2.634 211 R HA 0.695 5.035 4.340 -0.000 0.000 0.263 211 R C -2.385 173.817 176.300 -0.163 0.000 1.060 211 R CA -0.340 55.710 56.100 -0.084 0.000 0.898 211 R CB 2.625 32.672 30.300 -0.422 0.000 1.253 211 R HN 0.033 nan 8.270 nan 0.000 0.461 212 V N 2.480 122.241 119.914 -0.256 0.000 2.823 212 V HA 0.578 4.698 4.120 -0.000 0.000 0.312 212 V C -0.670 175.391 176.094 -0.054 0.000 1.072 212 V CA -0.674 61.465 62.300 -0.268 0.000 0.937 212 V CB 2.092 33.568 31.823 -0.578 0.000 1.013 212 V HN 0.819 nan 8.190 nan 0.000 0.430 213 E N 3.411 123.592 120.200 -0.032 0.000 2.383 213 E HA 0.624 4.974 4.350 -0.000 0.000 0.275 213 E C -1.696 174.891 176.600 -0.021 0.000 0.918 213 E CA -0.788 55.615 56.400 0.005 0.000 0.764 213 E CB 2.886 32.625 29.700 0.065 0.000 1.252 213 E HN 0.392 nan 8.360 nan 0.000 0.449 214 I N 2.639 123.211 120.570 0.003 0.000 2.497 214 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 214 I C -0.413 175.727 176.117 0.038 0.000 1.060 214 I CA -0.756 60.553 61.300 0.014 0.000 1.071 214 I CB 1.201 39.209 38.000 0.014 0.000 1.216 214 I HN 0.620 nan 8.210 nan 0.000 0.442 215 N N 4.833 123.567 118.700 0.056 0.000 2.666 215 N HA -0.210 4.530 4.740 -0.000 0.000 0.274 215 N C 1.267 176.805 175.510 0.046 0.000 1.043 215 N CA 1.427 54.514 53.050 0.062 0.000 0.782 215 N CB -0.503 38.028 38.487 0.074 0.000 0.912 215 N HN 1.119 nan 8.380 nan 0.000 0.556 216 G N -0.590 108.234 108.800 0.041 0.000 2.205 216 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.269 216 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.269 216 G C -0.131 174.789 174.900 0.034 0.000 0.977 216 G CA 0.752 45.877 45.100 0.041 0.000 0.652 216 G HN 0.573 nan 8.290 nan 0.000 0.539 217 Q N 0.790 120.607 119.800 0.028 0.000 2.368 217 Q HA 0.307 4.647 4.340 -0.000 0.000 0.256 217 Q C -0.204 175.807 176.000 0.017 0.000 0.980 217 Q CA -0.615 55.200 55.803 0.020 0.000 0.887 217 Q CB 1.445 30.193 28.738 0.018 0.000 1.221 217 Q HN 0.410 nan 8.270 nan 0.000 0.458 218 D N 1.992 122.398 120.400 0.011 0.000 2.443 218 D HA -0.081 4.559 4.640 -0.000 0.000 0.234 218 D C 0.826 177.142 176.300 0.027 0.000 1.172 218 D CA 0.317 54.324 54.000 0.012 0.000 0.878 218 D CB 0.892 41.689 40.800 -0.006 0.000 1.204 218 D HN 0.504 nan 8.370 nan 0.000 0.453 219 L N 2.195 123.455 121.223 0.061 0.000 2.591 219 L HA 0.036 4.376 4.340 -0.000 0.000 0.228 219 L C 1.352 178.262 176.870 0.068 0.000 1.133 219 L CA 0.055 54.944 54.840 0.081 0.000 0.880 219 L CB -0.251 41.902 42.059 0.156 0.000 1.033 219 L HN 0.573 nan 8.230 nan 0.000 0.450 220 K N -0.789 119.642 120.400 0.053 0.000 3.363 220 K HA -0.199 4.121 4.320 -0.000 0.000 0.313 220 K C 0.223 176.814 176.600 -0.016 0.000 1.259 220 K CA 1.090 57.385 56.287 0.013 0.000 0.942 220 K CB -1.051 31.447 32.500 -0.003 0.000 1.229 220 K HN 0.265 nan 8.250 nan 0.000 0.440 221 M N 0.917 120.500 119.600 -0.028 0.000 2.242 221 M HA 0.049 4.529 4.480 -0.000 0.000 0.344 221 M C 0.436 176.610 176.300 -0.210 0.000 1.140 221 M CA -0.333 54.870 55.300 -0.162 0.000 1.160 221 M CB 0.380 32.790 32.600 -0.316 0.000 1.491 221 M HN 0.055 nan 8.290 nan 0.000 0.459 222 D N 1.743 122.029 120.400 -0.190 0.000 2.520 222 D HA -0.050 4.590 4.640 -0.000 0.000 0.243 222 D C 1.231 177.368 176.300 -0.271 0.000 1.160 222 D CA -0.182 53.719 54.000 -0.165 0.000 0.877 222 D CB 0.754 41.484 40.800 -0.115 0.000 1.150 222 D HN 0.747 nan 8.370 nan 0.000 0.494 223 c N 3.995 122.493 118.600 -0.171 0.000 2.403 223 c HA -0.117 4.453 4.570 -0.000 0.000 0.279 223 c C 2.246 176.265 174.090 -0.118 0.000 1.269 223 c CA 0.527 56.774 56.329 -0.137 0.000 1.774 223 c CB -0.882 41.664 42.510 0.061 0.000 1.993 223 c HN 0.738 nan 8.230 nan 0.000 0.496 224 K N 0.678 121.045 120.400 -0.055 0.000 2.228 224 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 224 K C 2.161 178.759 176.600 -0.004 0.000 1.045 224 K CA 1.892 58.197 56.287 0.031 0.000 0.931 224 K CB -0.126 32.418 32.500 0.073 0.000 0.727 224 K HN 0.620 nan 8.250 nan 0.000 0.458 225 E N -0.472 119.613 120.200 -0.191 0.000 2.208 225 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 225 E C 1.714 178.259 176.600 -0.091 0.000 0.988 225 E CA 1.035 57.317 56.400 -0.198 0.000 0.828 225 E CB -0.096 29.409 29.700 -0.324 0.000 0.763 225 E HN 0.549 nan 8.360 nan 0.000 0.478 226 Y N 1.065 121.389 120.300 0.040 0.000 2.352 226 Y HA -0.046 4.504 4.550 -0.000 0.000 0.292 226 Y C 1.360 177.292 175.900 0.054 0.000 1.136 226 Y CA 0.461 58.583 58.100 0.037 0.000 1.227 226 Y CB 0.112 38.580 38.460 0.014 0.000 0.991 226 Y HN 0.002 nan 8.280 nan 0.000 0.545 227 N N -0.776 118.045 118.700 0.201 0.000 2.401 227 N HA 0.012 4.752 4.740 -0.000 0.000 0.264 227 N C -1.249 174.327 175.510 0.109 0.000 1.238 227 N CA -0.104 53.044 53.050 0.164 0.000 0.889 227 N CB 0.146 38.742 38.487 0.182 0.000 1.196 227 N HN 0.278 nan 8.380 nan 0.000 0.511 228 Y N 2.435 122.674 120.300 -0.101 0.000 2.385 228 Y HA 0.161 4.711 4.550 -0.000 0.000 0.341 228 Y C 0.362 176.114 175.900 -0.247 0.000 0.965 228 Y CA -0.748 57.134 58.100 -0.363 0.000 1.180 228 Y CB 0.633 38.885 38.460 -0.348 0.000 1.139 228 Y HN -0.004 nan 8.280 nan 0.000 0.502 229 D N 3.691 123.727 120.400 -0.607 0.000 2.349 229 D HA 0.095 4.735 4.640 -0.000 0.000 0.214 229 D C -0.592 175.692 176.300 -0.027 0.000 1.063 229 D CA 0.097 53.690 54.000 -0.679 0.000 0.847 229 D CB 0.052 40.540 40.800 -0.520 0.000 0.933 229 D HN 0.597 nan 8.370 nan 0.000 0.513 230 K N -2.057 118.349 120.400 0.011 0.000 2.703 230 K HA 0.487 4.806 4.320 -0.000 0.000 0.285 230 K C -1.737 174.903 176.600 0.068 0.000 1.014 230 K CA -0.784 55.583 56.287 0.134 0.000 0.858 230 K CB 0.824 33.445 32.500 0.203 0.000 1.467 230 K HN -0.165 nan 8.250 nan 0.000 0.383 231 S N 1.562 117.318 115.700 0.094 0.000 2.502 231 S HA 0.703 5.173 4.470 -0.000 0.000 0.304 231 S C -0.300 174.337 174.600 0.061 0.000 1.097 231 S CA -0.846 57.391 58.200 0.060 0.000 1.045 231 S CB 0.627 63.872 63.200 0.074 0.000 1.019 231 S HN 0.591 nan 8.310 nan 0.000 0.481 232 I N -1.053 119.532 120.570 0.025 0.000 3.042 232 I HA 0.790 4.960 4.170 -0.000 0.000 0.310 232 I C -1.372 174.808 176.117 0.104 0.000 1.117 232 I CA -1.343 59.994 61.300 0.061 0.000 1.003 232 I CB 1.845 39.817 38.000 -0.047 0.000 1.228 232 I HN 0.271 nan 8.210 nan 0.000 0.443 233 V N 2.584 122.614 119.914 0.194 0.000 2.350 233 V HA 0.410 4.530 4.120 -0.000 0.000 0.276 233 V C -0.996 175.237 176.094 0.232 0.000 1.028 233 V CA 0.088 62.516 62.300 0.213 0.000 0.860 233 V CB 0.889 32.847 31.823 0.225 0.000 0.990 233 V HN 0.816 nan 8.190 nan 0.000 0.453 234 D N 3.003 123.494 120.400 0.150 0.000 2.402 234 D HA 0.205 4.845 4.640 -0.000 0.000 0.252 234 D C 0.936 177.284 176.300 0.079 0.000 1.294 234 D CA -0.051 54.017 54.000 0.113 0.000 0.948 234 D CB 1.905 42.735 40.800 0.050 0.000 1.202 234 D HN 0.428 nan 8.370 nan 0.000 0.561 235 S N 1.703 117.439 115.700 0.060 0.000 2.603 235 S HA 0.062 4.532 4.470 -0.000 0.000 0.229 235 S C 1.693 176.307 174.600 0.024 0.000 0.972 235 S CA 0.628 58.845 58.200 0.029 0.000 0.935 235 S CB 0.012 63.192 63.200 -0.033 0.000 0.769 235 S HN 0.453 nan 8.310 nan 0.000 0.536 236 G N 0.096 108.902 108.800 0.010 0.000 2.744 236 G HA2 0.218 4.178 3.960 -0.000 0.000 0.211 236 G HA3 0.218 4.178 3.960 -0.000 0.000 0.211 236 G C 0.359 175.256 174.900 -0.005 0.000 1.146 236 G CA 0.052 45.138 45.100 -0.023 0.000 0.787 236 G HN 0.491 nan 8.290 nan 0.000 0.534 237 T N 0.275 114.840 114.554 0.017 0.000 2.875 237 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 237 T C 1.294 176.012 174.700 0.030 0.000 0.995 237 T CA -0.241 61.869 62.100 0.016 0.000 1.060 237 T CB 1.904 70.775 68.868 0.004 0.000 0.967 237 T HN -0.051 nan 8.240 nan 0.000 0.476 238 T N 3.117 117.686 114.554 0.025 0.000 2.809 238 T HA 0.030 4.380 4.350 -0.000 0.000 0.260 238 T C 1.100 175.809 174.700 0.015 0.000 1.039 238 T CA 0.732 62.850 62.100 0.031 0.000 1.141 238 T CB -0.029 68.851 68.868 0.020 0.000 0.869 238 T HN 0.418 nan 8.240 nan 0.000 0.437 239 N N 1.425 120.119 118.700 -0.011 0.000 2.379 239 N HA 0.307 5.046 4.740 -0.000 0.000 0.260 239 N C -0.620 174.872 175.510 -0.029 0.000 1.254 239 N CA -0.650 52.377 53.050 -0.038 0.000 0.958 239 N CB 0.276 38.720 38.487 -0.072 0.000 1.208 239 N HN 0.098 nan 8.380 nan 0.000 0.532 240 L N 1.097 122.291 121.223 -0.048 0.000 2.295 240 L HA 0.286 4.626 4.340 -0.000 0.000 0.288 240 L C -0.164 176.681 176.870 -0.042 0.000 1.079 240 L CA -0.094 54.724 54.840 -0.035 0.000 0.830 240 L CB -0.272 41.761 42.059 -0.042 0.000 1.200 240 L HN 0.308 nan 8.230 nan 0.000 0.438 241 R N 5.730 126.210 120.500 -0.034 0.000 2.297 241 R HA 0.570 4.910 4.340 -0.000 0.000 0.308 241 R C -0.997 175.300 176.300 -0.004 0.000 1.029 241 R CA -0.600 55.474 56.100 -0.044 0.000 0.929 241 R CB 0.989 31.252 30.300 -0.061 0.000 1.046 241 R HN 0.628 nan 8.270 nan 0.000 0.461 242 L N 4.738 125.979 121.223 0.029 0.000 2.334 242 L HA 0.464 4.804 4.340 -0.000 0.000 0.276 242 L C -2.169 174.761 176.870 0.100 0.000 1.014 242 L CA -2.609 52.298 54.840 0.111 0.000 0.815 242 L CB 2.017 44.227 42.059 0.251 0.000 1.268 242 L HN 0.291 nan 8.230 nan 0.000 0.428 243 P HA -0.017 nan 4.420 nan 0.000 0.269 243 P C 0.286 177.665 177.300 0.131 0.000 1.217 243 P CA -0.304 62.870 63.100 0.124 0.000 0.783 243 P CB 0.606 32.401 31.700 0.159 0.000 0.898 244 K N 2.420 122.877 120.400 0.095 0.000 2.032 244 K HA -0.239 4.080 4.320 -0.000 0.000 0.218 244 K C 1.574 178.264 176.600 0.149 0.000 1.054 244 K CA 2.146 58.493 56.287 0.100 0.000 0.941 244 K CB -0.431 32.099 32.500 0.050 0.000 0.720 244 K HN 0.371 nan 8.250 nan 0.000 0.449 245 K N 0.107 120.542 120.400 0.060 0.000 2.001 245 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 245 K C 2.173 178.818 176.600 0.076 0.000 1.048 245 K CA 1.214 57.524 56.287 0.038 0.000 0.932 245 K CB -0.254 32.219 32.500 -0.045 0.000 0.715 245 K HN -0.041 nan 8.250 nan 0.000 0.437 246 V N 1.622 121.594 119.914 0.097 0.000 2.317 246 V HA -0.290 3.829 4.120 -0.000 0.000 0.251 246 V C 2.075 178.272 176.094 0.171 0.000 1.065 246 V CA 2.036 64.431 62.300 0.158 0.000 1.049 246 V CB -0.615 31.354 31.823 0.242 0.000 0.651 246 V HN 0.260 nan 8.190 nan 0.000 0.450 247 F N 0.993 120.980 119.950 0.061 0.000 2.134 247 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 247 F C 2.218 178.061 175.800 0.072 0.000 1.097 247 F CA 2.102 60.144 58.000 0.070 0.000 1.264 247 F CB -0.205 38.837 39.000 0.070 0.000 1.001 247 F HN 0.160 nan 8.300 nan 0.000 0.479 248 E N 0.624 120.807 120.200 -0.028 0.000 2.000 248 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 248 E C 2.412 178.900 176.600 -0.187 0.000 1.011 248 E CA 1.602 57.906 56.400 -0.160 0.000 0.836 248 E CB -0.825 28.870 29.700 -0.009 0.000 0.778 248 E HN 0.433 nan 8.360 nan 0.000 0.462 249 A N 1.076 123.848 122.820 -0.079 0.000 1.920 249 A HA -0.384 3.936 4.320 -0.000 0.000 0.229 249 A C 2.369 179.903 177.584 -0.083 0.000 1.516 249 A CA 3.081 55.084 52.037 -0.057 0.000 0.714 249 A CB -1.443 17.557 19.000 -0.001 0.000 0.845 249 A HN 0.406 nan 8.150 nan 0.000 0.493 250 A N -1.823 120.944 122.820 -0.089 0.000 2.015 250 A HA 0.179 4.499 4.320 -0.000 0.000 0.219 250 A C 2.208 179.723 177.584 -0.114 0.000 1.163 250 A CA 1.645 53.637 52.037 -0.075 0.000 0.646 250 A CB -0.568 18.410 19.000 -0.037 0.000 0.806 250 A HN 0.495 nan 8.150 nan 0.000 0.448 251 V N -0.139 119.621 119.914 -0.258 0.000 2.346 251 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 251 V C 2.436 178.333 176.094 -0.329 0.000 1.037 251 V CA 2.035 64.151 62.300 -0.307 0.000 1.029 251 V CB -0.474 31.034 31.823 -0.525 0.000 0.663 251 V HN 0.661 nan 8.190 nan 0.000 0.454 252 K N -0.086 120.150 120.400 -0.273 0.000 2.052 252 K HA -0.283 4.037 4.320 -0.000 0.000 0.215 252 K C 2.423 178.938 176.600 -0.142 0.000 1.053 252 K CA 2.235 58.398 56.287 -0.207 0.000 0.934 252 K CB -0.394 32.021 32.500 -0.141 0.000 0.717 252 K HN 0.376 nan 8.250 nan 0.000 0.450 253 S N 0.142 115.787 115.700 -0.091 0.000 2.382 253 S HA -0.075 4.394 4.470 -0.000 0.000 0.228 253 S C 1.810 176.413 174.600 0.004 0.000 1.027 253 S CA 1.250 59.429 58.200 -0.034 0.000 0.991 253 S CB -0.188 63.004 63.200 -0.013 0.000 0.823 253 S HN 0.305 nan 8.310 nan 0.000 0.469 254 I N 0.883 121.462 120.570 0.016 0.000 2.235 254 I HA -0.140 4.030 4.170 -0.000 0.000 0.241 254 I C 2.377 178.582 176.117 0.146 0.000 1.085 254 I CA 0.936 62.337 61.300 0.169 0.000 1.378 254 I CB -0.440 37.774 38.000 0.358 0.000 1.076 254 I HN 0.137 nan 8.210 nan 0.000 0.415 255 K N 1.554 121.892 120.400 -0.104 0.000 2.030 255 K HA -0.283 4.037 4.320 -0.000 0.000 0.222 255 K C 2.258 178.863 176.600 0.008 0.000 1.056 255 K CA 2.149 58.376 56.287 -0.100 0.000 0.957 255 K CB -0.683 31.604 32.500 -0.354 0.000 0.727 255 K HN 0.359 nan 8.250 nan 0.000 0.452 256 A N 1.023 123.821 122.820 -0.037 0.000 2.042 256 A HA -0.178 4.142 4.320 -0.000 0.000 0.222 256 A C 2.089 179.678 177.584 0.008 0.000 1.167 256 A CA 2.048 54.075 52.037 -0.017 0.000 0.649 256 A CB -0.636 18.346 19.000 -0.029 0.000 0.809 256 A HN 0.433 nan 8.150 nan 0.000 0.457 257 A N -0.718 122.123 122.820 0.035 0.000 2.379 257 A HA 0.455 4.775 4.320 -0.000 0.000 0.236 257 A C 0.935 178.515 177.584 -0.006 0.000 1.272 257 A CA 0.839 52.896 52.037 0.033 0.000 0.886 257 A CB -0.323 18.721 19.000 0.072 0.000 0.962 257 A HN 1.132 nan 8.150 nan 0.000 0.504 258 S N -1.470 114.226 115.700 -0.006 0.000 2.589 258 S HA 0.096 4.566 4.470 -0.000 0.000 0.210 258 S C 0.538 175.180 174.600 0.069 0.000 0.803 258 S CA 0.314 58.468 58.200 -0.077 0.000 1.061 258 S CB -0.648 62.380 63.200 -0.286 0.000 1.637 258 S HN 0.433 nan 8.310 nan 0.000 0.462 259 S N 0.943 116.664 115.700 0.035 0.000 2.470 259 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 259 S C 1.613 176.213 174.600 0.000 0.000 1.006 259 S CA 0.802 59.025 58.200 0.038 0.000 0.934 259 S CB -0.990 62.217 63.200 0.012 0.000 0.778 259 S HN 0.901 nan 8.310 nan 0.000 0.517 260 T N 0.247 114.789 114.554 -0.020 0.000 3.829 260 T HA 0.308 4.658 4.350 -0.000 0.000 0.251 260 T C -0.163 174.509 174.700 -0.048 0.000 1.030 260 T CA -0.038 62.040 62.100 -0.037 0.000 0.954 260 T CB -0.819 68.023 68.868 -0.042 0.000 1.120 260 T HN 0.518 nan 8.240 nan 0.000 0.633 261 E N 0.467 120.624 120.200 -0.071 0.000 2.857 261 E HA 0.242 4.592 4.350 -0.000 0.000 0.309 261 E C -1.290 175.090 176.600 -0.367 0.000 1.113 261 E CA -0.906 55.364 56.400 -0.217 0.000 0.906 261 E CB 1.116 30.726 29.700 -0.151 0.000 1.191 261 E HN 0.399 nan 8.360 nan 0.000 0.449 262 K N 1.917 121.994 120.400 -0.539 0.000 2.444 262 K HA 0.675 4.995 4.320 -0.000 0.000 0.252 262 K C -1.267 174.964 176.600 -0.614 0.000 0.993 262 K CA -0.682 55.366 56.287 -0.399 0.000 0.847 262 K CB 1.553 34.050 32.500 -0.004 0.000 1.340 262 K HN 0.275 nan 8.250 nan 0.000 0.446 263 F N 0.246 120.283 119.950 0.145 0.000 2.588 263 F HA 0.375 4.901 4.527 -0.000 0.000 0.310 263 F C -2.159 173.727 175.800 0.143 0.000 1.082 263 F CA -2.163 55.847 58.000 0.017 0.000 0.929 263 F CB 1.528 40.356 39.000 -0.287 0.000 1.254 263 F HN 0.365 nan 8.300 nan 0.000 0.455 264 P HA 0.018 nan 4.420 nan 0.000 0.261 264 P C 0.159 177.655 177.300 0.328 0.000 1.183 264 P CA 0.310 63.535 63.100 0.209 0.000 0.761 264 P CB 0.821 32.599 31.700 0.129 0.000 0.785 265 D N 3.731 124.331 120.400 0.333 0.000 2.248 265 D HA -0.231 4.409 4.640 -0.000 0.000 0.189 265 D C 2.267 178.787 176.300 0.365 0.000 1.011 265 D CA 2.459 56.695 54.000 0.394 0.000 0.868 265 D CB -0.801 40.145 40.800 0.243 0.000 0.931 265 D HN 0.612 nan 8.370 nan 0.000 0.449 266 G N -0.430 108.514 108.800 0.240 0.000 2.547 266 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.221 266 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.221 266 G C 1.550 176.551 174.900 0.169 0.000 1.140 266 G CA 1.025 46.235 45.100 0.183 0.000 0.760 266 G HN 0.391 nan 8.290 nan 0.000 0.583 267 F N 0.565 120.500 119.950 -0.025 0.000 2.091 267 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 267 F C 2.186 177.829 175.800 -0.262 0.000 1.103 267 F CA 1.693 59.559 58.000 -0.225 0.000 1.228 267 F CB -0.381 38.340 39.000 -0.466 0.000 0.984 267 F HN 0.251 nan 8.300 nan 0.000 0.477 268 W N 0.731 122.045 121.300 0.025 0.000 2.848 268 W HA 0.065 4.725 4.660 -0.000 0.000 0.241 268 W C 0.864 177.496 176.519 0.187 0.000 1.289 268 W CA 0.231 57.522 57.345 -0.090 0.000 1.396 268 W CB -0.475 28.977 29.460 -0.013 0.000 1.138 268 W HN 0.026 nan 8.180 nan 0.000 0.677 269 L N 0.151 121.540 121.223 0.277 0.000 3.014 269 L HA 0.476 4.816 4.340 -0.000 0.000 0.263 269 L C 1.296 178.242 176.870 0.126 0.000 1.207 269 L CA -0.094 54.890 54.840 0.239 0.000 1.017 269 L CB -0.446 41.728 42.059 0.192 0.000 1.360 269 L HN -0.028 nan 8.230 nan 0.000 0.560 270 G N 1.902 110.741 108.800 0.065 0.000 2.352 270 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.283 270 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.283 270 G C 0.303 175.214 174.900 0.018 0.000 0.946 270 G CA 1.085 46.184 45.100 -0.002 0.000 1.317 270 G HN 0.710 nan 8.290 nan 0.000 0.478 271 E N -0.735 119.484 120.200 0.032 0.000 3.293 271 E HA 0.096 4.446 4.350 -0.000 0.000 0.218 271 E C 0.957 177.588 176.600 0.051 0.000 1.112 271 E CA -0.299 56.127 56.400 0.042 0.000 1.642 271 E CB 0.132 29.863 29.700 0.052 0.000 1.630 271 E HN 0.431 nan 8.360 nan 0.000 0.820 272 Q N 2.390 122.235 119.800 0.075 0.000 2.314 272 Q HA 0.300 4.640 4.340 -0.000 0.000 0.257 272 Q C -0.414 175.661 176.000 0.126 0.000 0.975 272 Q CA -0.376 55.479 55.803 0.086 0.000 0.933 272 Q CB 0.533 29.331 28.738 0.099 0.000 1.195 272 Q HN 0.137 nan 8.270 nan 0.000 0.426 273 L N 2.587 123.862 121.223 0.087 0.000 2.505 273 L HA 0.616 4.956 4.340 -0.000 0.000 0.226 273 L C 0.171 177.079 176.870 0.063 0.000 1.211 273 L CA -0.993 53.910 54.840 0.104 0.000 0.828 273 L CB -0.058 42.017 42.059 0.027 0.000 1.331 273 L HN 0.433 nan 8.230 nan 0.000 0.513 274 V N -3.329 116.578 119.914 -0.013 0.000 3.114 274 V HA 0.775 4.895 4.120 -0.000 0.000 0.308 274 V C -0.772 175.104 176.094 -0.362 0.000 1.168 274 V CA -0.778 61.375 62.300 -0.244 0.000 1.015 274 V CB 1.479 33.056 31.823 -0.410 0.000 1.050 274 V HN 0.961 nan 8.190 nan 0.000 0.433 275 c N 1.427 119.681 118.600 -0.576 0.000 3.090 275 c HA 0.861 5.430 4.570 -0.000 0.000 0.305 275 c C -1.055 172.622 174.090 -0.689 0.000 1.292 275 c CA -0.421 55.616 56.329 -0.487 0.000 1.482 275 c CB 1.830 44.183 42.510 -0.263 0.000 1.897 275 c HN 1.024 nan 8.230 nan 0.000 0.469 276 W N -0.808 120.466 121.300 -0.044 0.000 3.029 276 W HA 0.562 5.222 4.660 -0.000 0.000 0.339 276 W C -0.036 176.456 176.519 -0.045 0.000 1.198 276 W CA -0.449 56.875 57.345 -0.035 0.000 1.148 276 W CB 0.761 30.206 29.460 -0.026 0.000 1.451 276 W HN 0.913 nan 8.180 nan 0.000 0.564 277 Q N 0.857 120.792 119.800 0.224 0.000 2.262 277 Q HA 0.422 4.762 4.340 -0.000 0.000 0.298 277 Q C 0.459 176.528 176.000 0.115 0.000 1.083 277 Q CA 0.763 56.637 55.803 0.119 0.000 0.962 277 Q CB -0.436 28.357 28.738 0.091 0.000 1.104 277 Q HN 0.592 nan 8.270 nan 0.000 0.376 278 A N 2.038 124.903 122.820 0.076 0.000 2.632 278 A HA 0.377 4.697 4.320 -0.000 0.000 0.231 278 A C 2.063 179.681 177.584 0.057 0.000 1.027 278 A CA 1.202 53.278 52.037 0.064 0.000 0.759 278 A CB -0.680 18.346 19.000 0.042 0.000 0.939 278 A HN 2.703 nan 8.150 nan 0.000 0.505 279 G N 0.609 109.446 108.800 0.062 0.000 2.300 279 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.267 279 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.267 279 G C 1.101 175.999 174.900 -0.005 0.000 0.980 279 G CA 2.013 47.142 45.100 0.048 0.000 0.635 279 G HN 2.270 nan 8.290 nan 0.000 0.552 280 T N 0.239 114.781 114.554 -0.019 0.000 3.129 280 T HA 0.465 4.815 4.350 -0.000 0.000 0.251 280 T C 1.088 175.628 174.700 -0.267 0.000 1.117 280 T CA 1.432 63.488 62.100 -0.073 0.000 1.034 280 T CB -0.250 68.619 68.868 0.002 0.000 0.968 280 T HN 0.600 nan 8.240 nan 0.000 0.526 281 T N 4.416 118.756 114.554 -0.356 0.000 2.871 281 T HA 0.346 4.696 4.350 -0.000 0.000 0.296 281 T C -2.382 171.711 174.700 -1.012 0.000 0.998 281 T CA -0.700 60.907 62.100 -0.822 0.000 1.162 281 T CB 0.958 69.383 68.868 -0.738 0.000 0.947 281 T HN 0.189 nan 8.240 nan 0.000 0.536 282 P HA 0.240 nan 4.420 nan 0.000 0.208 282 P C 0.132 177.262 177.300 -0.283 0.000 1.863 282 P CA -0.677 62.060 63.100 -0.604 0.000 1.037 282 P CB -0.158 31.198 31.700 -0.573 0.000 1.881 283 W N 2.045 123.305 121.300 -0.067 0.000 2.317 283 W HA -0.263 4.397 4.660 -0.000 0.000 0.318 283 W C 2.205 178.795 176.519 0.118 0.000 1.227 283 W CA 1.317 58.686 57.345 0.040 0.000 1.269 283 W CB -1.270 28.198 29.460 0.014 0.000 1.155 283 W HN 0.267 nan 8.180 nan 0.000 0.484 284 N N 1.722 120.609 118.700 0.311 0.000 2.258 284 N HA -0.220 4.520 4.740 -0.000 0.000 0.187 284 N C 1.488 177.047 175.510 0.082 0.000 1.012 284 N CA 1.768 54.920 53.050 0.171 0.000 0.870 284 N CB -1.195 37.317 38.487 0.042 0.000 0.977 284 N HN 0.383 nan 8.380 nan 0.000 0.434 285 I N -3.542 117.030 120.570 0.003 0.000 3.334 285 I HA 0.158 4.328 4.170 -0.000 0.000 0.282 285 I C -0.349 175.607 176.117 -0.268 0.000 1.313 285 I CA 0.196 61.402 61.300 -0.157 0.000 1.396 285 I CB -0.371 37.467 38.000 -0.270 0.000 1.054 285 I HN -0.166 nan 8.210 nan 0.000 0.495 286 F N 3.377 123.425 119.950 0.162 0.000 2.436 286 F HA 0.580 5.106 4.527 -0.000 0.000 0.340 286 F C -2.146 173.802 175.800 0.246 0.000 1.113 286 F CA -2.888 55.254 58.000 0.237 0.000 1.022 286 F CB 1.002 40.154 39.000 0.253 0.000 1.128 286 F HN -0.161 nan 8.300 nan 0.000 0.466 287 P HA 0.195 nan 4.420 nan 0.000 0.278 287 P C -0.734 176.771 177.300 0.341 0.000 1.238 287 P CA -0.278 63.007 63.100 0.309 0.000 0.794 287 P CB 1.444 33.285 31.700 0.235 0.000 0.955 288 V N 1.099 121.144 119.914 0.219 0.000 2.686 288 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 288 V C 0.080 176.225 176.094 0.086 0.000 1.057 288 V CA -0.595 61.817 62.300 0.186 0.000 1.012 288 V CB 0.386 32.288 31.823 0.132 0.000 1.006 288 V HN 0.296 nan 8.190 nan 0.000 0.477 289 I N 3.480 124.074 120.570 0.041 0.000 2.354 289 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 289 I C 0.174 176.240 176.117 -0.085 0.000 0.989 289 I CA -0.029 61.235 61.300 -0.060 0.000 1.188 289 I CB 1.765 39.677 38.000 -0.146 0.000 1.342 289 I HN 0.693 nan 8.210 nan 0.000 0.457 290 S N 7.218 122.833 115.700 -0.141 0.000 2.530 290 S HA 0.587 5.057 4.470 -0.000 0.000 0.322 290 S C -0.419 173.981 174.600 -0.335 0.000 1.085 290 S CA -0.604 57.434 58.200 -0.270 0.000 1.096 290 S CB 0.905 63.914 63.200 -0.318 0.000 0.988 290 S HN 0.339 nan 8.310 nan 0.000 0.466 291 L N 3.777 124.754 121.223 -0.410 0.000 2.296 291 L HA 0.538 4.878 4.340 -0.000 0.000 0.286 291 L C -1.181 175.345 176.870 -0.575 0.000 1.023 291 L CA -0.825 53.768 54.840 -0.411 0.000 0.812 291 L CB 0.621 42.465 42.059 -0.359 0.000 1.223 291 L HN 0.575 nan 8.230 nan 0.000 0.421 292 Y N 3.597 123.617 120.300 -0.467 0.000 2.328 292 Y HA 0.530 5.079 4.550 -0.000 0.000 0.337 292 Y C 0.064 175.655 175.900 -0.516 0.000 1.008 292 Y CA -0.370 57.416 58.100 -0.523 0.000 1.129 292 Y CB 1.401 39.600 38.460 -0.435 0.000 1.185 292 Y HN 0.379 nan 8.280 nan 0.000 0.476 293 L N 4.121 124.973 121.223 -0.618 0.000 2.331 293 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 293 L C 0.091 176.717 176.870 -0.407 0.000 1.022 293 L CA -1.105 53.399 54.840 -0.561 0.000 0.812 293 L CB 1.560 43.129 42.059 -0.817 0.000 1.257 293 L HN 0.632 nan 8.230 nan 0.000 0.435 294 M N 1.343 120.854 119.600 -0.147 0.000 2.251 294 M HA 0.193 4.673 4.480 -0.000 0.000 0.343 294 M C 0.612 176.982 176.300 0.116 0.000 1.245 294 M CA 0.361 55.661 55.300 0.000 0.000 1.061 294 M CB 0.683 33.313 32.600 0.050 0.000 1.723 294 M HN 0.707 nan 8.290 nan 0.000 0.449 295 G N 3.363 112.283 108.800 0.199 0.000 2.588 295 G HA2 0.174 4.134 3.960 -0.000 0.000 0.278 295 G HA3 0.174 4.134 3.960 -0.000 0.000 0.278 295 G C -0.033 175.031 174.900 0.273 0.000 1.307 295 G CA -0.426 44.879 45.100 0.342 0.000 1.016 295 G HN 0.921 nan 8.290 nan 0.000 0.503 296 E N -1.823 118.540 120.200 0.271 0.000 2.400 296 E HA 0.159 4.509 4.350 -0.000 0.000 0.195 296 E C 0.254 176.930 176.600 0.126 0.000 1.012 296 E CA -0.048 56.459 56.400 0.178 0.000 0.875 296 E CB 0.780 30.567 29.700 0.146 0.000 0.859 296 E HN 0.059 nan 8.360 nan 0.000 0.498 297 V N 1.105 121.103 119.914 0.140 0.000 3.046 297 V HA 0.144 4.263 4.120 -0.000 0.000 0.316 297 V C 0.162 176.317 176.094 0.101 0.000 1.104 297 V CA -0.876 61.486 62.300 0.104 0.000 1.006 297 V CB 2.075 33.961 31.823 0.105 0.000 1.058 297 V HN 0.184 nan 8.190 nan 0.000 0.440 298 T N 1.155 115.755 114.554 0.076 0.000 2.916 298 T HA 0.157 4.507 4.350 -0.000 0.000 0.303 298 T C 0.622 175.366 174.700 0.073 0.000 1.025 298 T CA 0.204 62.345 62.100 0.068 0.000 1.142 298 T CB 0.087 68.985 68.868 0.049 0.000 0.947 298 T HN 0.827 nan 8.240 nan 0.000 0.544 299 N N 0.003 118.746 118.700 0.071 0.000 2.778 299 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 299 N C -0.212 175.356 175.510 0.097 0.000 1.069 299 N CA 1.747 54.839 53.050 0.070 0.000 0.831 299 N CB -1.516 37.004 38.487 0.055 0.000 1.142 299 N HN 1.071 nan 8.380 nan 0.000 0.573 300 Q N 0.167 120.044 119.800 0.129 0.000 2.226 300 Q HA 0.771 5.111 4.340 -0.000 0.000 0.256 300 Q C -0.027 176.099 176.000 0.210 0.000 0.962 300 Q CA -0.373 55.539 55.803 0.181 0.000 0.887 300 Q CB 2.153 31.019 28.738 0.214 0.000 1.282 300 Q HN 0.238 nan 8.270 nan 0.000 0.449 301 S N 1.216 117.071 115.700 0.259 0.000 2.615 301 S HA 0.844 5.313 4.470 -0.000 0.000 0.269 301 S C -1.210 173.584 174.600 0.323 0.000 1.161 301 S CA -0.827 57.510 58.200 0.229 0.000 0.817 301 S CB 0.558 63.819 63.200 0.100 0.000 1.131 301 S HN 0.990 nan 8.310 nan 0.000 0.467 302 F N -0.758 119.200 119.950 0.014 0.000 2.650 302 F HA 0.904 5.431 4.527 -0.000 0.000 0.320 302 F C -0.525 175.061 175.800 -0.357 0.000 1.091 302 F CA -1.345 56.530 58.000 -0.209 0.000 0.962 302 F CB 1.396 39.993 39.000 -0.671 0.000 1.363 302 F HN 0.927 nan 8.300 nan 0.000 0.482 303 R N 2.023 122.234 120.500 -0.482 0.000 2.637 303 R HA 0.811 5.150 4.340 -0.000 0.000 0.291 303 R C -1.300 174.657 176.300 -0.572 0.000 0.963 303 R CA -0.870 54.679 56.100 -0.917 0.000 0.901 303 R CB 2.176 31.514 30.300 -1.603 0.000 1.160 303 R HN 0.963 nan 8.270 nan 0.000 0.457 304 I N -0.833 119.350 120.570 -0.645 0.000 2.404 304 I HA 0.493 4.663 4.170 -0.000 0.000 0.293 304 I C -0.962 174.966 176.117 -0.315 0.000 0.992 304 I CA -0.669 60.296 61.300 -0.559 0.000 1.149 304 I CB 2.473 39.920 38.000 -0.922 0.000 1.315 304 I HN 0.495 nan 8.210 nan 0.000 0.446 305 T N 7.315 121.838 114.554 -0.052 0.000 2.791 305 T HA 0.511 4.861 4.350 -0.000 0.000 0.288 305 T C -0.107 174.721 174.700 0.213 0.000 0.999 305 T CA -0.325 61.798 62.100 0.037 0.000 0.952 305 T CB 0.884 69.752 68.868 -0.001 0.000 0.938 305 T HN 0.325 nan 8.240 nan 0.000 0.444 306 I N 4.287 124.944 120.570 0.146 0.000 2.365 306 I HA 0.348 4.517 4.170 -0.000 0.000 0.291 306 I C 0.493 176.706 176.117 0.160 0.000 1.004 306 I CA -0.720 60.666 61.300 0.142 0.000 1.311 306 I CB 0.729 38.806 38.000 0.127 0.000 1.401 306 I HN 0.484 nan 8.210 nan 0.000 0.491 307 L N 7.895 129.177 121.223 0.099 0.000 2.454 307 L HA 0.319 4.659 4.340 -0.000 0.000 0.256 307 L C -0.995 175.899 176.870 0.040 0.000 1.136 307 L CA -1.419 53.462 54.840 0.069 0.000 0.804 307 L CB 0.762 42.772 42.059 -0.082 0.000 1.181 307 L HN 0.350 nan 8.230 nan 0.000 0.469 308 P HA -0.176 nan 4.420 nan 0.000 0.217 308 P C 0.907 177.842 177.300 -0.608 0.000 1.150 308 P CA 1.191 63.945 63.100 -0.577 0.000 0.832 308 P CB 0.222 31.862 31.700 -0.100 0.000 0.787 309 Q N -0.243 119.200 119.800 -0.596 0.000 2.376 309 Q HA -0.185 4.154 4.340 -0.000 0.000 0.211 309 Q C 2.253 178.018 176.000 -0.391 0.000 0.986 309 Q CA 1.634 57.005 55.803 -0.719 0.000 0.886 309 Q CB -0.721 27.519 28.738 -0.830 0.000 0.927 309 Q HN 0.447 nan 8.270 nan 0.000 0.457 310 Q N -1.836 117.792 119.800 -0.286 0.000 2.304 310 Q HA -0.004 4.336 4.340 -0.000 0.000 0.204 310 Q C 0.795 176.755 176.000 -0.067 0.000 0.936 310 Q CA 0.710 56.429 55.803 -0.138 0.000 0.878 310 Q CB 0.239 28.932 28.738 -0.074 0.000 0.983 310 Q HN 0.698 nan 8.270 nan 0.000 0.516 311 Y N -1.226 119.013 120.300 -0.103 0.000 2.495 311 Y HA 0.452 5.002 4.550 -0.000 0.000 0.293 311 Y C -0.379 175.448 175.900 -0.120 0.000 1.186 311 Y CA -0.339 57.682 58.100 -0.131 0.000 1.266 311 Y CB 0.053 38.428 38.460 -0.143 0.000 1.101 311 Y HN -0.183 nan 8.280 nan 0.000 0.517 312 L N 2.725 123.766 121.223 -0.303 0.000 2.388 312 L HA 0.467 4.807 4.340 -0.000 0.000 0.267 312 L C -0.308 176.548 176.870 -0.023 0.000 0.995 312 L CA -0.660 54.075 54.840 -0.176 0.000 0.864 312 L CB 1.500 43.347 42.059 -0.353 0.000 1.216 312 L HN 0.131 nan 8.230 nan 0.000 0.430 313 R N 4.912 125.464 120.500 0.087 0.000 2.254 313 R HA 0.401 4.741 4.340 -0.000 0.000 0.318 313 R C -2.360 174.105 176.300 0.275 0.000 1.031 313 R CA -1.485 54.693 56.100 0.130 0.000 0.905 313 R CB 1.378 31.715 30.300 0.061 0.000 1.050 313 R HN 0.222 nan 8.270 nan 0.000 0.456 314 P HA 0.127 nan 4.420 nan 0.000 0.280 314 P C -1.115 176.234 177.300 0.082 0.000 1.244 314 P CA -0.170 63.088 63.100 0.262 0.000 0.784 314 P CB 1.341 33.193 31.700 0.253 0.000 0.913 315 V N -0.167 119.745 119.914 -0.004 0.000 3.048 315 V HA 0.725 4.845 4.120 -0.000 0.000 0.303 315 V C 0.084 176.136 176.094 -0.069 0.000 1.214 315 V CA -0.889 61.396 62.300 -0.026 0.000 0.984 315 V CB 1.066 32.883 31.823 -0.009 0.000 1.054 315 V HN 0.690 nan 8.190 nan 0.000 0.430 321 S N 1.567 117.245 115.700 -0.037 0.000 2.067 321 S HA -0.031 4.439 4.470 -0.000 0.000 0.249 321 S C 1.244 175.828 174.600 -0.027 0.000 0.916 321 S CA -0.353 57.829 58.200 -0.031 0.000 1.458 321 S CB -0.083 63.102 63.200 -0.024 0.000 1.037 321 S HN 0.569 nan 8.310 nan 0.000 0.483 322 Q N 1.869 121.655 119.800 -0.023 0.000 2.247 322 Q HA 0.348 4.688 4.340 -0.000 0.000 0.211 322 Q C -0.808 175.183 176.000 -0.015 0.000 0.861 322 Q CA 0.164 55.958 55.803 -0.015 0.000 0.949 322 Q CB -0.443 28.290 28.738 -0.008 0.000 1.115 322 Q HN 0.441 nan 8.270 nan 0.000 0.507 323 D N 1.766 122.148 120.400 -0.030 0.000 2.371 323 D HA 0.198 4.838 4.640 -0.000 0.000 0.242 323 D C -0.821 175.443 176.300 -0.059 0.000 1.218 323 D CA 0.194 54.173 54.000 -0.035 0.000 0.945 323 D CB 0.521 41.284 40.800 -0.060 0.000 1.137 323 D HN -0.051 nan 8.370 nan 0.000 0.464 324 D N 0.115 120.479 120.400 -0.061 0.000 2.349 324 D HA 0.320 4.960 4.640 -0.000 0.000 0.232 324 D C -0.956 175.101 176.300 -0.405 0.000 1.071 324 D CA -0.228 53.666 54.000 -0.177 0.000 0.832 324 D CB 0.692 41.480 40.800 -0.019 0.000 1.086 324 D HN 0.188 nan 8.370 nan 0.000 0.504 325 c N 3.140 121.381 118.600 -0.599 0.000 2.455 325 c HA 0.624 5.194 4.570 -0.000 0.000 0.320 325 c C -0.787 172.926 174.090 -0.629 0.000 1.226 325 c CA -0.809 55.210 56.329 -0.517 0.000 1.569 325 c CB 0.025 42.391 42.510 -0.240 0.000 2.200 325 c HN 0.529 nan 8.230 nan 0.000 0.491 326 Y N 0.495 120.835 120.300 0.067 0.000 2.524 326 Y HA 0.547 5.097 4.550 -0.000 0.000 0.347 326 Y C -0.041 175.931 175.900 0.120 0.000 1.005 326 Y CA -0.837 57.325 58.100 0.102 0.000 1.025 326 Y CB 1.416 39.968 38.460 0.153 0.000 1.275 326 Y HN 0.522 nan 8.280 nan 0.000 0.460 327 K N 1.966 122.507 120.400 0.235 0.000 2.164 327 K HA 0.413 4.733 4.320 -0.000 0.000 0.258 327 K C -1.224 175.397 176.600 0.035 0.000 0.951 327 K CA -0.767 55.587 56.287 0.113 0.000 0.844 327 K CB 0.964 33.493 32.500 0.048 0.000 1.099 327 K HN 0.603 nan 8.250 nan 0.000 0.435 328 F N 2.624 122.293 119.950 -0.467 0.000 2.538 328 F HA 0.240 4.767 4.527 -0.000 0.000 0.371 328 F C 0.129 175.806 175.800 -0.205 0.000 1.087 328 F CA -0.111 57.565 58.000 -0.540 0.000 1.250 328 F CB 0.883 39.184 39.000 -1.164 0.000 1.110 328 F HN 0.586 nan 8.300 nan 0.000 0.570 329 A N 8.057 130.608 122.820 -0.449 0.000 2.855 329 A HA 0.503 4.823 4.320 -0.000 0.000 0.301 329 A C -0.437 176.919 177.584 -0.380 0.000 1.076 329 A CA -0.301 51.561 52.037 -0.291 0.000 1.004 329 A CB -0.868 18.060 19.000 -0.120 0.000 1.152 329 A HN 0.602 nan 8.150 nan 0.000 0.531 330 I N 0.472 120.644 120.570 -0.664 0.000 2.533 330 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 330 I C -0.446 175.635 176.117 -0.060 0.000 1.056 330 I CA -0.323 60.752 61.300 -0.375 0.000 1.057 330 I CB 2.438 40.141 38.000 -0.495 0.000 1.240 330 I HN 0.172 nan 8.210 nan 0.000 0.423 331 S N 3.697 119.347 115.700 -0.083 0.000 2.667 331 S HA 0.456 4.926 4.470 -0.000 0.000 0.292 331 S C -0.718 173.477 174.600 -0.674 0.000 1.126 331 S CA -0.822 57.179 58.200 -0.331 0.000 0.881 331 S CB 2.016 65.089 63.200 -0.212 0.000 1.132 331 S HN 0.579 nan 8.310 nan 0.000 0.492 332 Q N 0.857 120.044 119.800 -1.023 0.000 2.454 332 Q HA 0.467 4.807 4.340 -0.000 0.000 0.247 332 Q C -0.574 175.255 176.000 -0.285 0.000 1.028 332 Q CA 0.004 55.385 55.803 -0.703 0.000 0.910 332 Q CB 0.818 29.220 28.738 -0.560 0.000 1.276 332 Q HN 0.676 nan 8.270 nan 0.000 0.489 333 S N 0.160 115.774 115.700 -0.142 0.000 2.572 333 S HA 0.294 4.764 4.470 -0.000 0.000 0.274 333 S C -0.569 174.022 174.600 -0.014 0.000 1.150 333 S CA -0.395 57.763 58.200 -0.070 0.000 0.944 333 S CB 1.299 64.468 63.200 -0.052 0.000 1.071 333 S HN 0.615 nan 8.310 nan 0.000 0.479 334 S N 1.898 117.593 115.700 -0.009 0.000 2.573 334 S HA 0.279 4.748 4.470 -0.000 0.000 0.244 334 S C 0.202 174.799 174.600 -0.005 0.000 0.984 334 S CA 0.012 58.231 58.200 0.031 0.000 1.001 334 S CB -0.553 62.668 63.200 0.035 0.000 0.788 334 S HN 0.981 nan 8.310 nan 0.000 0.456 335 T N -1.403 113.128 114.554 -0.037 0.000 3.839 335 T HA 0.663 5.013 4.350 -0.000 0.000 0.230 335 T C 0.571 175.212 174.700 -0.097 0.000 1.095 335 T CA -0.223 61.825 62.100 -0.086 0.000 1.470 335 T CB 0.064 68.878 68.868 -0.089 0.000 0.881 335 T HN 1.172 nan 8.240 nan 0.000 0.637 336 G N 1.480 110.243 108.800 -0.062 0.000 2.828 336 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.463 336 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.463 336 G C -0.257 174.640 174.900 -0.006 0.000 1.394 336 G CA -0.643 44.441 45.100 -0.027 0.000 0.862 336 G HN 0.690 nan 8.290 nan 0.000 0.540 337 T N -0.267 114.301 114.554 0.023 0.000 2.919 337 T HA 0.461 4.811 4.350 -0.000 0.000 0.302 337 T C 0.383 175.075 174.700 -0.014 0.000 1.031 337 T CA 0.361 62.473 62.100 0.020 0.000 1.127 337 T CB 1.338 70.231 68.868 0.042 0.000 0.952 337 T HN 1.213 nan 8.240 nan 0.000 0.540 338 V N 4.761 124.665 119.914 -0.016 0.000 2.445 338 V HA 0.250 4.370 4.120 -0.000 0.000 0.283 338 V C -0.126 175.971 176.094 0.004 0.000 1.014 338 V CA -0.655 61.631 62.300 -0.024 0.000 0.852 338 V CB 1.137 32.931 31.823 -0.049 0.000 1.021 338 V HN 0.892 nan 8.190 nan 0.000 0.435 339 M N 4.185 123.804 119.600 0.031 0.000 2.341 339 M HA 0.391 4.870 4.480 -0.000 0.000 0.336 339 M C 1.043 177.388 176.300 0.075 0.000 1.489 339 M CA 0.363 55.697 55.300 0.057 0.000 1.278 339 M CB 0.416 33.068 32.600 0.086 0.000 1.657 339 M HN 0.709 nan 8.290 nan 0.000 0.455 340 G N 1.430 110.263 108.800 0.056 0.000 2.695 340 G HA2 0.540 4.499 3.960 -0.000 0.000 0.213 340 G HA3 0.540 4.499 3.960 -0.000 0.000 0.213 340 G C 0.820 175.766 174.900 0.076 0.000 1.406 340 G CA 0.004 45.138 45.100 0.056 0.000 1.049 340 G HN 0.711 nan 8.290 nan 0.000 0.573 341 A N -1.413 121.455 122.820 0.080 0.000 2.015 341 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 341 A C 2.440 180.072 177.584 0.080 0.000 1.163 341 A CA 1.615 53.716 52.037 0.107 0.000 0.646 341 A CB -0.540 18.577 19.000 0.195 0.000 0.806 341 A HN 0.392 nan 8.150 nan 0.000 0.448 342 V N 0.317 120.265 119.914 0.057 0.000 2.343 342 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 342 V C 2.389 178.504 176.094 0.034 0.000 1.051 342 V CA 1.823 64.144 62.300 0.035 0.000 1.036 342 V CB -0.409 31.428 31.823 0.023 0.000 0.654 342 V HN 0.548 nan 8.190 nan 0.000 0.451 343 I N -0.956 119.658 120.570 0.073 0.000 2.333 343 I HA -0.181 3.989 4.170 -0.000 0.000 0.246 343 I C 2.408 178.635 176.117 0.183 0.000 1.106 343 I CA 1.570 62.953 61.300 0.138 0.000 1.411 343 I CB -0.592 37.503 38.000 0.158 0.000 1.082 343 I HN 0.313 nan 8.210 nan 0.000 0.420 344 M N 0.223 119.920 119.600 0.161 0.000 2.267 344 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 344 M C 1.930 178.252 176.300 0.037 0.000 1.063 344 M CA 1.620 57.021 55.300 0.168 0.000 1.090 344 M CB -0.410 32.249 32.600 0.098 0.000 1.392 344 M HN 0.190 nan 8.290 nan 0.000 0.422 345 E N -0.157 120.013 120.200 -0.051 0.000 2.204 345 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 345 E C 1.994 178.453 176.600 -0.236 0.000 0.990 345 E CA 0.911 57.249 56.400 -0.104 0.000 0.821 345 E CB -0.158 29.511 29.700 -0.052 0.000 0.750 345 E HN 0.616 nan 8.360 nan 0.000 0.477 346 G N -0.136 108.340 108.800 -0.540 0.000 2.572 346 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.216 346 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.216 346 G C 0.217 174.600 174.900 -0.862 0.000 1.133 346 G CA 0.168 44.697 45.100 -0.952 0.000 0.791 346 G HN 0.031 nan 8.290 nan 0.000 0.538 347 F N -2.543 117.476 119.950 0.114 0.000 2.599 347 F HA 0.457 4.984 4.527 -0.000 0.000 0.311 347 F C -0.828 175.052 175.800 0.133 0.000 1.076 347 F CA -1.753 56.333 58.000 0.142 0.000 0.937 347 F CB 1.467 40.603 39.000 0.226 0.000 1.282 347 F HN -0.134 nan 8.300 nan 0.000 0.460 348 Y N 2.403 122.791 120.300 0.147 0.000 2.393 348 Y HA 0.548 5.098 4.550 -0.000 0.000 0.338 348 Y C -0.710 175.079 175.900 -0.184 0.000 1.029 348 Y CA -1.227 56.856 58.100 -0.028 0.000 1.239 348 Y CB 0.697 39.123 38.460 -0.056 0.000 1.170 348 Y HN 0.297 nan 8.280 nan 0.000 0.515 349 V N 7.617 127.291 119.914 -0.402 0.000 2.347 349 V HA 0.318 4.438 4.120 -0.000 0.000 0.280 349 V C -0.598 174.947 176.094 -0.914 0.000 1.021 349 V CA -0.966 60.877 62.300 -0.762 0.000 0.847 349 V CB 1.246 32.712 31.823 -0.595 0.000 0.990 349 V HN 0.535 nan 8.190 nan 0.000 0.444 350 V N 5.692 124.985 119.914 -1.035 0.000 2.350 350 V HA 0.397 4.517 4.120 -0.000 0.000 0.276 350 V C -0.291 175.287 176.094 -0.861 0.000 1.028 350 V CA -0.325 61.470 62.300 -0.842 0.000 0.860 350 V CB 1.067 32.498 31.823 -0.652 0.000 0.990 350 V HN 0.711 nan 8.190 nan 0.000 0.453 351 F N 2.842 122.293 119.950 -0.832 0.000 2.541 351 F HA 0.252 4.779 4.527 -0.000 0.000 0.351 351 F C 0.909 176.392 175.800 -0.529 0.000 1.209 351 F CA -0.413 57.070 58.000 -0.863 0.000 1.277 351 F CB 0.288 38.239 39.000 -1.748 0.000 1.632 351 F HN 0.459 nan 8.300 nan 0.000 0.619 352 D N 2.349 122.640 120.400 -0.182 0.000 2.608 352 D HA 0.067 4.707 4.640 -0.000 0.000 0.224 352 D C 1.556 177.888 176.300 0.054 0.000 1.123 352 D CA 0.142 54.110 54.000 -0.054 0.000 1.030 352 D CB 0.157 40.935 40.800 -0.036 0.000 1.093 352 D HN 0.388 nan 8.370 nan 0.000 0.497 353 R N 1.378 121.950 120.500 0.120 0.000 2.117 353 R HA -0.186 4.153 4.340 -0.000 0.000 0.243 353 R C 2.071 178.485 176.300 0.191 0.000 1.143 353 R CA 1.693 57.946 56.100 0.255 0.000 0.968 353 R CB -0.036 30.446 30.300 0.305 0.000 0.863 353 R HN 0.395 nan 8.270 nan 0.000 0.444 354 A N 0.866 123.764 122.820 0.131 0.000 1.858 354 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 354 A C 1.837 179.458 177.584 0.061 0.000 1.190 354 A CA 1.264 53.361 52.037 0.099 0.000 0.617 354 A CB -0.246 18.799 19.000 0.076 0.000 0.827 354 A HN 0.198 nan 8.150 nan 0.000 0.443 355 R N -1.226 119.287 120.500 0.022 0.000 2.356 355 R HA 0.161 4.501 4.340 -0.000 0.000 0.234 355 R C -0.123 176.180 176.300 0.005 0.000 0.929 355 R CA 0.215 56.305 56.100 -0.017 0.000 1.084 355 R CB -0.091 30.151 30.300 -0.096 0.000 1.105 355 R HN 0.514 nan 8.270 nan 0.000 0.515 356 K N 1.499 121.937 120.400 0.062 0.000 3.257 356 K HA -0.235 4.084 4.320 -0.000 0.000 0.270 356 K C -1.058 175.600 176.600 0.097 0.000 0.984 356 K CA 0.849 57.195 56.287 0.097 0.000 0.739 356 K CB -0.618 31.920 32.500 0.064 0.000 1.351 356 K HN 0.408 nan 8.250 nan 0.000 0.463 357 R N -0.683 119.872 120.500 0.092 0.000 2.766 357 R HA 0.601 4.941 4.340 -0.000 0.000 0.270 357 R C -0.894 175.451 176.300 0.076 0.000 1.035 357 R CA -1.297 54.871 56.100 0.113 0.000 0.911 357 R CB 0.958 31.314 30.300 0.095 0.000 1.243 357 R HN -0.020 nan 8.270 nan 0.000 0.460 358 I N 0.786 121.397 120.570 0.068 0.000 2.465 358 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 358 I C 0.165 176.182 176.117 -0.167 0.000 1.014 358 I CA -0.502 60.662 61.300 -0.227 0.000 1.093 358 I CB 1.393 39.173 38.000 -0.366 0.000 1.267 358 I HN 0.897 nan 8.210 nan 0.000 0.431 359 G N 5.084 113.549 108.800 -0.559 0.000 2.400 359 G HA2 0.709 4.669 3.960 -0.000 0.000 0.333 359 G HA3 0.709 4.669 3.960 -0.000 0.000 0.333 359 G C -1.560 172.792 174.900 -0.914 0.000 1.143 359 G CA -0.264 44.258 45.100 -0.964 0.000 0.914 359 G HN 0.267 nan 8.290 nan 0.000 0.480 360 F N 0.812 120.442 119.950 -0.533 0.000 2.493 360 F HA 0.692 5.219 4.527 -0.000 0.000 0.329 360 F C 0.513 176.131 175.800 -0.304 0.000 1.126 360 F CA -0.537 57.245 58.000 -0.364 0.000 0.937 360 F CB 2.474 41.295 39.000 -0.298 0.000 1.146 360 F HN 0.681 nan 8.300 nan 0.000 0.442 361 A N 2.110 124.901 122.820 -0.047 0.000 2.430 361 A HA 0.829 5.149 4.320 -0.000 0.000 0.300 361 A C -1.247 176.524 177.584 0.312 0.000 1.124 361 A CA -0.845 51.233 52.037 0.070 0.000 0.766 361 A CB 1.291 20.207 19.000 -0.140 0.000 1.328 361 A HN 0.444 nan 8.150 nan 0.000 0.424 362 V N 1.604 121.720 119.914 0.337 0.000 2.508 362 V HA 0.278 4.398 4.120 -0.000 0.000 0.281 362 V C 1.077 177.325 176.094 0.257 0.000 1.041 362 V CA 0.172 62.686 62.300 0.357 0.000 1.016 362 V CB 1.196 33.145 31.823 0.210 0.000 0.984 362 V HN 0.916 nan 8.190 nan 0.000 0.478 363 S N 4.136 119.963 115.700 0.212 0.000 2.564 363 S HA 0.383 4.853 4.470 -0.000 0.000 0.278 363 S C 1.255 175.898 174.600 0.072 0.000 1.333 363 S CA -0.038 58.250 58.200 0.147 0.000 1.048 363 S CB 1.350 64.609 63.200 0.098 0.000 0.900 363 S HN 0.952 nan 8.310 nan 0.000 0.505 364 A N 2.915 125.766 122.820 0.051 0.000 2.119 364 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 364 A C 1.615 179.314 177.584 0.191 0.000 1.152 364 A CA 0.902 52.968 52.037 0.048 0.000 0.708 364 A CB -0.930 18.062 19.000 -0.014 0.000 0.805 364 A HN 1.203 nan 8.150 nan 0.000 0.460 365 c N 1.380 120.064 118.600 0.141 0.000 2.565 365 c HA 0.548 5.118 4.570 -0.000 0.000 0.451 365 c C 0.464 174.623 174.090 0.115 0.000 1.301 365 c CA -1.119 55.279 56.329 0.116 0.000 1.638 365 c CB -2.254 40.274 42.510 0.029 0.000 2.236 365 c HN 0.563 nan 8.230 nan 0.000 0.603 366 H N 0.219 119.276 119.070 -0.022 0.000 2.547 366 H HA 0.601 5.157 4.556 -0.000 0.000 0.362 366 H C -0.117 175.135 175.328 -0.127 0.000 1.181 366 H CA -0.609 55.403 56.048 -0.061 0.000 1.376 366 H CB 0.561 30.326 29.762 0.005 0.000 1.488 366 H HN 0.391 nan 8.280 nan 0.000 0.583 367 V N 1.237 120.991 119.914 -0.268 0.000 2.686 367 V HA 0.356 4.476 4.120 -0.000 0.000 0.295 367 V C -0.314 175.546 176.094 -0.389 0.000 1.057 367 V CA -0.847 61.170 62.300 -0.471 0.000 1.012 367 V CB 0.409 31.988 31.823 -0.408 0.000 1.006 367 V HN 1.121 nan 8.190 nan 0.000 0.477 368 H N -0.068 118.800 119.070 -0.336 0.000 3.162 368 H HA 0.578 5.134 4.556 -0.000 0.000 0.309 368 H C -1.074 174.113 175.328 -0.236 0.000 1.156 368 H CA -1.218 54.685 56.048 -0.242 0.000 1.586 368 H CB 0.212 29.843 29.762 -0.218 0.000 1.740 368 H HN 0.833 nan 8.280 nan 0.000 0.525 369 D N 1.304 121.623 120.400 -0.134 0.000 2.304 369 D HA 0.067 4.707 4.640 -0.000 0.000 0.250 369 D C 1.089 177.311 176.300 -0.131 0.000 1.107 369 D CA -0.598 53.327 54.000 -0.124 0.000 0.885 369 D CB 1.423 42.150 40.800 -0.123 0.000 1.192 369 D HN 0.674 nan 8.370 nan 0.000 0.436 370 E N 1.205 121.227 120.200 -0.296 0.000 2.348 370 E HA -0.344 4.006 4.350 -0.000 0.000 0.234 370 E C 0.852 177.184 176.600 -0.445 0.000 1.110 370 E CA 1.977 58.061 56.400 -0.527 0.000 0.987 370 E CB -0.163 28.950 29.700 -0.979 0.000 0.834 370 E HN 0.746 nan 8.360 nan 0.000 0.468 371 F N -1.209 118.767 119.950 0.044 0.000 2.714 371 F HA 0.296 4.822 4.527 -0.000 0.000 0.294 371 F C 0.949 176.775 175.800 0.044 0.000 1.120 371 F CA 0.036 58.062 58.000 0.043 0.000 1.398 371 F CB 0.462 39.491 39.000 0.049 0.000 1.120 371 F HN -0.280 nan 8.300 nan 0.000 0.589 372 R N -0.726 119.878 120.500 0.173 0.000 2.626 372 R HA 0.550 4.890 4.340 -0.000 0.000 0.274 372 R C -1.181 175.171 176.300 0.086 0.000 1.031 372 R CA -0.540 55.639 56.100 0.132 0.000 0.898 372 R CB 2.287 32.674 30.300 0.145 0.000 1.222 372 R HN -0.162 nan 8.270 nan 0.000 0.455 373 T N 0.480 115.090 114.554 0.094 0.000 2.952 373 T HA 0.582 4.932 4.350 -0.000 0.000 0.305 373 T C -0.887 173.881 174.700 0.113 0.000 1.064 373 T CA -0.410 61.757 62.100 0.111 0.000 1.008 373 T CB 1.436 70.391 68.868 0.146 0.000 1.078 373 T HN 0.691 nan 8.240 nan 0.000 0.459 374 A N 2.652 125.538 122.820 0.109 0.000 2.531 374 A HA 0.638 4.958 4.320 -0.000 0.000 0.236 374 A C 0.545 178.263 177.584 0.223 0.000 1.062 374 A CA 0.334 52.451 52.037 0.134 0.000 0.760 374 A CB -0.405 18.602 19.000 0.011 0.000 0.995 374 A HN 1.372 nan 8.150 nan 0.000 0.501 375 A N 1.550 124.544 122.820 0.290 0.000 2.515 375 A HA 0.693 5.013 4.320 -0.000 0.000 0.296 375 A C -0.953 176.715 177.584 0.141 0.000 1.094 375 A CA -0.481 51.684 52.037 0.215 0.000 0.718 375 A CB 1.580 20.646 19.000 0.110 0.000 1.307 375 A HN 1.371 nan 8.150 nan 0.000 0.408 376 V N 1.300 121.254 119.914 0.067 0.000 2.407 376 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 376 V C -0.534 175.508 176.094 -0.085 0.000 1.018 376 V CA -0.346 61.906 62.300 -0.080 0.000 0.842 376 V CB 1.012 32.824 31.823 -0.019 0.000 0.996 376 V HN 0.921 nan 8.190 nan 0.000 0.426 377 E N 2.569 122.638 120.200 -0.217 0.000 2.275 377 E HA 0.778 5.128 4.350 -0.000 0.000 0.270 377 E C -0.019 176.358 176.600 -0.371 0.000 0.882 377 E CA -0.531 55.768 56.400 -0.168 0.000 0.758 377 E CB 2.805 32.534 29.700 0.049 0.000 1.195 377 E HN 0.866 nan 8.360 nan 0.000 0.419 378 G N 1.966 110.352 108.800 -0.691 0.000 2.749 378 G HA2 0.594 4.554 3.960 -0.000 0.000 0.300 378 G HA3 0.594 4.554 3.960 -0.000 0.000 0.300 378 G C -2.776 171.957 174.900 -0.279 0.000 1.352 378 G CA -0.858 43.737 45.100 -0.840 0.000 0.789 378 G HN 0.364 nan 8.290 nan 0.000 0.509 379 P HA 0.702 nan 4.420 nan 0.000 0.278 379 P C -1.461 175.686 177.300 -0.254 0.000 1.258 379 P CA -0.318 62.785 63.100 0.004 0.000 0.811 379 P CB 1.508 33.337 31.700 0.215 0.000 1.063 380 F N -1.350 118.632 119.950 0.054 0.000 2.706 380 F HA 0.522 5.049 4.527 0.000 0.000 0.328 380 F C -0.325 175.499 175.800 0.039 0.000 1.123 380 F CA -0.783 57.243 58.000 0.043 0.000 0.978 380 F CB 1.842 40.879 39.000 0.062 0.000 1.404 380 F HN -0.047 nan 8.300 nan 0.000 0.497 381 V N 0.403 120.464 119.914 0.244 0.000 2.789 381 V HA 0.794 4.913 4.120 -0.000 0.000 0.311 381 V C -1.058 175.073 176.094 0.062 0.000 1.073 381 V CA -0.400 61.973 62.300 0.121 0.000 0.921 381 V CB 2.288 34.160 31.823 0.081 0.000 1.009 381 V HN 0.806 nan 8.190 nan 0.000 0.426 382 T N 4.910 119.487 114.554 0.038 0.000 2.957 382 T HA 0.638 4.988 4.350 -0.000 0.000 0.336 382 T C -1.477 173.232 174.700 0.015 0.000 1.462 382 T CA -0.592 61.507 62.100 -0.002 0.000 1.073 382 T CB 1.549 70.400 68.868 -0.029 0.000 1.319 382 T HN 0.395 nan 8.240 nan 0.000 0.485 383 L N 0.529 121.756 121.223 0.006 0.000 2.333 383 L HA 0.788 5.128 4.340 -0.000 0.000 0.263 383 L C 0.041 176.919 176.870 0.014 0.000 1.014 383 L CA -0.758 54.090 54.840 0.014 0.000 0.820 383 L CB 0.556 42.623 42.059 0.013 0.000 1.352 383 L HN 0.630 nan 8.230 nan 0.000 0.421 384 D N 0.374 120.785 120.400 0.019 0.000 2.723 384 D HA -0.207 4.433 4.640 -0.000 0.000 0.236 384 D C 1.014 177.329 176.300 0.026 0.000 1.138 384 D CA 0.879 54.891 54.000 0.019 0.000 0.676 384 D CB -0.524 40.284 40.800 0.013 0.000 1.069 384 D HN 0.773 nan 8.370 nan 0.000 0.430 385 M N -0.190 119.429 119.600 0.031 0.000 2.279 385 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 385 M C 2.658 178.986 176.300 0.047 0.000 1.062 385 M CA 2.308 57.631 55.300 0.039 0.000 1.099 385 M CB -0.187 32.439 32.600 0.043 0.000 1.394 385 M HN 0.313 nan 8.290 nan 0.000 0.426 386 E N 0.906 121.131 120.200 0.042 0.000 2.085 386 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 386 E C 1.470 178.095 176.600 0.041 0.000 0.994 386 E CA 1.937 58.361 56.400 0.040 0.000 0.801 386 E CB -1.052 28.666 29.700 0.030 0.000 0.743 386 E HN 0.524 nan 8.360 nan 0.000 0.453 387 D N -0.227 120.194 120.400 0.034 0.000 2.149 387 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 387 D C 1.949 178.281 176.300 0.052 0.000 1.001 387 D CA 1.598 55.618 54.000 0.034 0.000 0.849 387 D CB -0.848 39.966 40.800 0.024 0.000 0.939 387 D HN 0.563 nan 8.370 nan 0.000 0.449 388 c N 0.582 119.218 118.600 0.060 0.000 2.430 388 c HA 0.145 4.715 4.570 -0.000 0.000 0.288 388 c C 1.535 175.696 174.090 0.117 0.000 1.448 388 c CA 0.188 56.565 56.329 0.081 0.000 1.784 388 c CB -1.383 41.179 42.510 0.087 0.000 1.776 388 c HN 0.232 nan 8.230 nan 0.000 0.547 389 G N -1.726 107.143 108.800 0.114 0.000 2.400 389 G HA2 0.471 4.431 3.960 -0.000 0.000 0.301 389 G HA3 0.471 4.431 3.960 -0.000 0.000 0.301 389 G C -1.216 173.793 174.900 0.181 0.000 1.154 389 G CA -0.113 45.076 45.100 0.148 0.000 0.852 389 G HN 0.346 nan 8.290 nan 0.000 0.511 390 Y N 1.789 122.135 120.300 0.076 0.000 2.323 390 Y HA 0.409 4.959 4.550 -0.000 0.000 0.331 390 Y C 0.060 175.983 175.900 0.039 0.000 1.092 390 Y CA -1.004 57.138 58.100 0.069 0.000 1.150 390 Y CB 1.132 39.642 38.460 0.084 0.000 1.200 390 Y HN 0.412 nan 8.280 nan 0.000 0.472 391 N N 6.897 125.256 118.700 -0.569 0.000 2.342 391 N HA 0.326 5.066 4.740 -0.000 0.000 0.293 391 N C -0.946 174.125 175.510 -0.733 0.000 1.026 391 N CA -0.588 52.181 53.050 -0.468 0.000 0.857 391 N CB 1.998 40.323 38.487 -0.270 0.000 1.256 391 N HN 0.671 nan 8.380 nan 0.000 0.484 392 I N 3.854 124.172 120.570 -0.420 0.000 2.849 392 I HA -0.027 4.143 4.170 -0.000 0.000 0.288 392 I C -1.098 174.899 176.117 -0.200 0.000 1.156 392 I CA -0.826 60.318 61.300 -0.260 0.000 1.394 392 I CB -0.756 37.181 38.000 -0.105 0.000 1.462 392 I HN 0.283 nan 8.210 nan 0.000 0.587 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 63.027 63.100 -0.122 0.000 0.800 393 P CB 0.000 31.645 31.700 -0.091 0.000 0.726