REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ym2_1_A DATA FIRST_RESID -2 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA XXXXXXXXXX XXVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEDVATSQD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.588 174.600 -0.020 0.000 1.055 -2 S CA 0.000 58.102 58.200 -0.164 0.000 1.107 -2 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 -1 F N 0.769 120.744 119.950 0.042 0.000 2.502 -1 F HA 0.206 4.739 4.527 0.009 0.000 0.298 -1 F C 2.284 178.109 175.800 0.042 0.000 1.111 -1 F CA 0.655 58.684 58.000 0.048 0.000 1.445 -1 F CB -0.870 38.156 39.000 0.044 0.000 1.081 -1 F HN 0.317 nan 8.300 nan 0.000 0.558 0 V N 0.499 120.519 119.914 0.177 0.000 2.469 0 V HA -0.278 3.847 4.120 0.009 0.000 0.251 0 V C 1.932 178.087 176.094 0.101 0.000 1.064 0 V CA 2.085 64.451 62.300 0.110 0.000 1.066 0 V CB -0.285 31.575 31.823 0.061 0.000 0.667 0 V HN 0.336 nan 8.190 nan 0.000 0.461 1 E N -0.789 119.481 120.200 0.116 0.000 2.338 1 E HA -0.159 4.196 4.350 0.009 0.000 0.197 1 E C 1.899 178.583 176.600 0.140 0.000 1.007 1 E CA 1.245 57.718 56.400 0.120 0.000 0.849 1 E CB -0.101 29.675 29.700 0.125 0.000 0.774 1 E HN 0.619 nan 8.360 nan 0.000 0.506 2 M N 0.114 119.804 119.600 0.150 0.000 2.414 2 M HA 0.076 4.561 4.480 0.009 0.000 0.251 2 M C 0.251 176.601 176.300 0.084 0.000 1.116 2 M CA -0.049 55.332 55.300 0.135 0.000 1.056 2 M CB 1.026 33.718 32.600 0.153 0.000 1.388 2 M HN -0.187 nan 8.290 nan 0.000 0.487 3 V N 2.847 122.804 119.914 0.072 0.000 2.673 3 V HA -0.083 4.042 4.120 0.009 0.000 0.303 3 V C 0.303 176.398 176.094 0.002 0.000 1.046 3 V CA 0.591 62.913 62.300 0.038 0.000 1.126 3 V CB 0.163 32.005 31.823 0.032 0.000 0.934 3 V HN 0.542 nan 8.190 nan 0.000 0.487 4 D N 2.703 123.102 120.400 -0.002 0.000 3.041 4 D HA -0.169 4.476 4.640 0.009 0.000 0.220 4 D C 0.897 177.169 176.300 -0.048 0.000 1.157 4 D CA 1.236 55.221 54.000 -0.024 0.000 0.876 4 D CB -1.114 39.663 40.800 -0.038 0.000 1.107 4 D HN 0.941 nan 8.370 nan 0.000 0.422 5 N N 0.327 119.015 118.700 -0.019 0.000 2.383 5 N HA -0.010 4.735 4.740 0.009 0.000 0.192 5 N C 0.335 175.851 175.510 0.011 0.000 1.141 5 N CA 0.223 53.270 53.050 -0.005 0.000 0.851 5 N CB 0.114 38.650 38.487 0.081 0.000 0.976 5 N HN 0.355 nan 8.380 nan 0.000 0.465 6 L N -0.149 121.064 121.223 -0.016 0.000 2.342 6 L HA 0.577 4.922 4.340 0.009 0.000 0.271 6 L C 0.215 177.014 176.870 -0.119 0.000 1.008 6 L CA -0.920 53.893 54.840 -0.046 0.000 0.818 6 L CB 1.889 43.959 42.059 0.019 0.000 1.296 6 L HN -0.077 nan 8.230 nan 0.000 0.427 7 R N 0.200 120.473 120.500 -0.379 0.000 2.888 7 R HA 0.860 5.205 4.340 0.009 0.000 0.264 7 R C -0.499 175.383 176.300 -0.697 0.000 1.045 7 R CA -0.502 55.297 56.100 -0.501 0.000 0.962 7 R CB 2.187 32.144 30.300 -0.571 0.000 1.210 7 R HN 0.856 nan 8.270 nan 0.000 0.479 8 G N 0.824 109.353 108.800 -0.453 0.000 2.498 8 G HA2 -0.087 3.878 3.960 0.009 0.000 0.651 8 G HA3 -0.087 3.878 3.960 0.009 0.000 0.651 8 G C -1.511 173.010 174.900 -0.631 0.000 1.284 8 G CA -0.448 44.418 45.100 -0.391 0.000 0.950 8 G HN 0.686 nan 8.290 nan 0.000 0.511 9 K N -2.185 117.842 120.400 -0.622 0.000 2.439 9 K HA 0.792 5.117 4.320 0.009 0.000 0.260 9 K C 1.530 177.837 176.600 -0.488 0.000 1.032 9 K CA 0.081 56.027 56.287 -0.567 0.000 0.882 9 K CB 1.446 33.829 32.500 -0.196 0.000 1.420 9 K HN 1.155 nan 8.250 nan 0.000 0.455 10 S N -0.350 115.282 115.700 -0.112 0.000 2.382 10 S HA -0.124 4.351 4.470 0.009 0.000 0.228 10 S C 1.979 176.608 174.600 0.048 0.000 1.027 10 S CA 1.177 59.439 58.200 0.104 0.000 0.991 10 S CB -1.052 62.245 63.200 0.162 0.000 0.823 10 S HN 0.800 nan 8.310 nan 0.000 0.469 11 G N 0.913 109.722 108.800 0.014 0.000 2.422 11 G HA2 -0.079 3.886 3.960 0.009 0.000 0.218 11 G HA3 -0.079 3.886 3.960 0.009 0.000 0.218 11 G C 1.391 176.311 174.900 0.032 0.000 1.146 11 G CA 0.630 45.745 45.100 0.024 0.000 0.769 11 G HN 0.662 nan 8.290 nan 0.000 0.547 12 Q N -0.457 119.360 119.800 0.028 0.000 2.159 12 Q HA 0.405 4.750 4.340 0.009 0.000 0.217 12 Q C 0.728 176.855 176.000 0.211 0.000 0.818 12 Q CA 0.068 55.940 55.803 0.114 0.000 1.008 12 Q CB 1.480 30.270 28.738 0.087 0.000 1.148 12 Q HN 0.476 nan 8.270 nan 0.000 0.491 13 G N 0.832 109.667 108.800 0.058 0.000 2.746 13 G HA2 -0.253 3.712 3.960 0.009 0.000 0.685 13 G HA3 -0.253 3.712 3.960 0.009 0.000 0.685 13 G C -1.307 173.548 174.900 -0.075 0.000 1.350 13 G CA -0.918 44.199 45.100 0.029 0.000 0.837 13 G HN 0.154 nan 8.290 nan 0.000 0.564 14 Y N -0.030 120.242 120.300 -0.047 0.000 2.409 14 Y HA 0.698 5.253 4.550 0.009 0.000 0.339 14 Y C 0.589 176.446 175.900 -0.072 0.000 1.033 14 Y CA -0.341 57.707 58.100 -0.088 0.000 1.094 14 Y CB 1.971 40.370 38.460 -0.102 0.000 1.210 14 Y HN 0.832 nan 8.280 nan 0.000 0.456 15 Y N 0.068 120.412 120.300 0.073 0.000 2.545 15 Y HA 0.821 5.376 4.550 0.009 0.000 0.348 15 Y C -1.664 174.270 175.900 0.057 0.000 1.002 15 Y CA -1.738 56.373 58.100 0.018 0.000 1.039 15 Y CB 0.976 39.473 38.460 0.062 0.000 1.271 15 Y HN 0.441 nan 8.280 nan 0.000 0.467 16 V N 2.016 122.067 119.914 0.228 0.000 2.715 16 V HA 0.416 4.542 4.120 0.009 0.000 0.310 16 V C -0.640 175.578 176.094 0.208 0.000 1.054 16 V CA -0.799 61.598 62.300 0.161 0.000 0.928 16 V CB 1.730 33.589 31.823 0.061 0.000 1.007 16 V HN 0.998 nan 8.190 nan 0.000 0.437 17 E N 5.389 125.710 120.200 0.202 0.000 2.338 17 E HA 0.491 4.846 4.350 0.009 0.000 0.272 17 E C -0.850 175.793 176.600 0.071 0.000 1.029 17 E CA -0.236 56.260 56.400 0.159 0.000 0.872 17 E CB 0.906 30.711 29.700 0.175 0.000 1.015 17 E HN 0.713 nan 8.360 nan 0.000 0.417 18 M N 1.862 121.489 119.600 0.046 0.000 2.618 18 M HA 0.316 4.801 4.480 0.009 0.000 0.281 18 M C -0.870 175.438 176.300 0.012 0.000 1.267 18 M CA -0.905 54.396 55.300 0.003 0.000 0.845 18 M CB 2.587 35.172 32.600 -0.025 0.000 1.732 18 M HN 0.582 nan 8.290 nan 0.000 0.461 19 T N -0.721 113.835 114.554 0.004 0.000 2.876 19 T HA 0.857 5.213 4.350 0.009 0.000 0.289 19 T C -1.008 173.708 174.700 0.025 0.000 1.014 19 T CA -0.736 61.373 62.100 0.015 0.000 0.986 19 T CB 1.612 70.487 68.868 0.012 0.000 1.021 19 T HN 0.427 nan 8.240 nan 0.000 0.458 20 V N 1.538 121.466 119.914 0.023 0.000 2.789 20 V HA 0.901 5.027 4.120 0.009 0.000 0.311 20 V C 0.812 176.970 176.094 0.107 0.000 1.073 20 V CA 0.280 62.589 62.300 0.014 0.000 0.921 20 V CB 1.120 32.818 31.823 -0.209 0.000 1.009 20 V HN 1.694 nan 8.190 nan 0.000 0.426 21 G N 3.550 112.446 108.800 0.160 0.000 2.795 21 G HA2 -0.004 3.961 3.960 0.009 0.000 0.664 21 G HA3 -0.004 3.961 3.960 0.009 0.000 0.664 21 G C -0.456 174.524 174.900 0.133 0.000 1.381 21 G CA -0.239 44.989 45.100 0.212 0.000 0.853 21 G HN 1.091 nan 8.290 nan 0.000 0.545 22 S N 2.358 118.131 115.700 0.121 0.000 2.733 22 S HA 0.679 5.154 4.470 0.009 0.000 0.294 22 S C -2.221 172.419 174.600 0.066 0.000 1.149 22 S CA -0.569 57.679 58.200 0.080 0.000 1.034 22 S CB 2.752 65.995 63.200 0.071 0.000 1.015 22 S HN 0.824 nan 8.310 nan 0.000 0.486 23 P HA 0.244 nan 4.420 nan 0.000 0.269 23 P C -2.895 174.436 177.300 0.052 0.000 1.215 23 P CA -1.494 61.631 63.100 0.041 0.000 0.780 23 P CB -0.698 31.017 31.700 0.026 0.000 0.898 24 P HA 0.033 nan 4.420 nan 0.000 0.258 24 P C -0.383 176.943 177.300 0.043 0.000 1.172 24 P CA 0.847 63.974 63.100 0.045 0.000 0.762 24 P CB 0.053 31.769 31.700 0.027 0.000 0.764 25 Q N 1.894 121.731 119.800 0.061 0.000 2.314 25 Q HA 0.279 4.624 4.340 0.009 0.000 0.259 25 Q C -0.212 175.810 176.000 0.036 0.000 0.951 25 Q CA -0.417 55.419 55.803 0.056 0.000 0.909 25 Q CB 1.053 29.859 28.738 0.114 0.000 1.236 25 Q HN 0.347 nan 8.270 nan 0.000 0.444 26 T N 3.911 118.478 114.554 0.021 0.000 2.832 26 T HA 0.480 4.835 4.350 0.009 0.000 0.296 26 T C -0.231 174.480 174.700 0.018 0.000 0.968 26 T CA -0.095 62.016 62.100 0.018 0.000 1.107 26 T CB 0.253 69.131 68.868 0.017 0.000 0.916 26 T HN 0.342 nan 8.240 nan 0.000 0.517 27 L N 3.234 124.472 121.223 0.025 0.000 2.466 27 L HA 0.463 4.808 4.340 0.009 0.000 0.258 27 L C -0.544 176.354 176.870 0.047 0.000 0.973 27 L CA -1.243 53.611 54.840 0.023 0.000 0.826 27 L CB 2.231 44.299 42.059 0.014 0.000 1.372 27 L HN 0.449 nan 8.230 nan 0.000 0.409 28 N N 2.921 121.637 118.700 0.028 0.000 2.434 28 N HA 0.467 5.212 4.740 0.009 0.000 0.272 28 N C -0.948 174.625 175.510 0.106 0.000 1.040 28 N CA -0.337 52.742 53.050 0.049 0.000 0.956 28 N CB 1.727 40.079 38.487 -0.224 0.000 1.108 28 N HN 0.296 nan 8.380 nan 0.000 0.481 29 I N 2.614 123.275 120.570 0.152 0.000 2.406 29 I HA 0.280 4.456 4.170 0.009 0.000 0.290 29 I C 0.404 176.541 176.117 0.034 0.000 0.999 29 I CA -0.842 60.524 61.300 0.110 0.000 1.124 29 I CB 1.378 39.447 38.000 0.116 0.000 1.289 29 I HN 0.306 nan 8.210 nan 0.000 0.441 30 L N 7.139 128.237 121.223 -0.208 0.000 2.453 30 L HA 0.233 4.578 4.340 0.009 0.000 0.272 30 L C -0.294 176.429 176.870 -0.245 0.000 1.182 30 L CA -0.068 54.509 54.840 -0.438 0.000 0.858 30 L CB 0.897 42.217 42.059 -1.232 0.000 1.120 30 L HN 0.330 nan 8.230 nan 0.000 0.474 31 V N 4.609 124.422 119.914 -0.168 0.000 2.389 31 V HA 0.182 4.308 4.120 0.009 0.000 0.264 31 V C -0.412 175.590 176.094 -0.154 0.000 1.049 31 V CA -0.162 62.046 62.300 -0.154 0.000 0.932 31 V CB 0.976 32.717 31.823 -0.137 0.000 1.011 31 V HN 0.741 nan 8.190 nan 0.000 0.475 32 D N 3.018 123.338 120.400 -0.134 0.000 2.440 32 D HA 0.261 4.906 4.640 0.009 0.000 0.252 32 D C 1.132 177.414 176.300 -0.030 0.000 1.180 32 D CA -0.216 53.739 54.000 -0.076 0.000 0.894 32 D CB 1.527 42.296 40.800 -0.051 0.000 1.111 32 D HN 0.599 nan 8.370 nan 0.000 0.544 33 T N -0.199 114.337 114.554 -0.030 0.000 3.160 33 T HA 0.116 4.471 4.350 0.009 0.000 0.257 33 T C 1.572 176.413 174.700 0.235 0.000 1.147 33 T CA 0.237 62.377 62.100 0.067 0.000 1.064 33 T CB 0.233 69.046 68.868 -0.093 0.000 0.949 33 T HN 0.301 nan 8.240 nan 0.000 0.526 34 G N 0.852 109.756 108.800 0.174 0.000 3.088 34 G HA2 0.416 4.382 3.960 0.009 0.000 0.217 34 G HA3 0.416 4.382 3.960 0.009 0.000 0.217 34 G C 0.366 175.420 174.900 0.257 0.000 1.159 34 G CA 0.133 45.379 45.100 0.244 0.000 0.760 34 G HN 0.754 nan 8.290 nan 0.000 0.550 35 S N -1.891 113.917 115.700 0.180 0.000 2.720 35 S HA 0.650 5.125 4.470 0.009 0.000 0.287 35 S C -0.092 174.563 174.600 0.092 0.000 1.168 35 S CA -0.346 57.950 58.200 0.160 0.000 0.832 35 S CB 1.860 65.269 63.200 0.349 0.000 1.166 35 S HN -0.069 nan 8.310 nan 0.000 0.493 36 S N 0.201 115.948 115.700 0.079 0.000 2.937 36 S HA 0.388 4.864 4.470 0.009 0.000 0.252 36 S C -0.668 174.016 174.600 0.140 0.000 1.022 36 S CA -0.475 57.770 58.200 0.075 0.000 1.079 36 S CB -0.419 62.794 63.200 0.020 0.000 1.035 36 S HN 0.668 nan 8.310 nan 0.000 0.594 37 N N 1.308 120.131 118.700 0.204 0.000 2.399 37 N HA 0.483 5.228 4.740 0.009 0.000 0.295 37 N C -1.320 174.397 175.510 0.344 0.000 1.048 37 N CA -0.441 52.773 53.050 0.273 0.000 0.886 37 N CB 1.091 39.769 38.487 0.318 0.000 1.185 37 N HN 0.292 nan 8.380 nan 0.000 0.487 38 F N 2.151 122.186 119.950 0.141 0.000 2.391 38 F HA 0.685 5.217 4.527 0.009 0.000 0.359 38 F C -0.387 175.429 175.800 0.026 0.000 1.122 38 F CA -0.576 57.460 58.000 0.059 0.000 1.120 38 F CB 0.390 39.416 39.000 0.043 0.000 1.142 38 F HN 0.471 nan 8.300 nan 0.000 0.483 39 A N 5.797 128.366 122.820 -0.419 0.000 2.486 39 A HA 0.731 5.056 4.320 0.009 0.000 0.300 39 A C -1.513 175.713 177.584 -0.597 0.000 1.048 39 A CA -0.493 51.181 52.037 -0.606 0.000 0.696 39 A CB 1.646 20.153 19.000 -0.822 0.000 1.278 39 A HN 1.067 nan 8.150 nan 0.000 0.405 40 V N -0.510 119.095 119.914 -0.515 0.000 2.876 40 V HA 0.927 5.052 4.120 0.009 0.000 0.312 40 V C 0.365 176.418 176.094 -0.068 0.000 1.085 40 V CA -0.219 61.930 62.300 -0.251 0.000 0.945 40 V CB 1.352 32.981 31.823 -0.322 0.000 1.017 40 V HN 1.780 nan 8.190 nan 0.000 0.428 41 G N 1.827 110.692 108.800 0.108 0.000 2.313 41 G HA2 0.513 4.478 3.960 0.009 0.000 0.250 41 G HA3 0.513 4.478 3.960 0.009 0.000 0.250 41 G C 0.516 175.473 174.900 0.094 0.000 1.281 41 G CA 0.177 45.340 45.100 0.106 0.000 0.917 41 G HN 1.943 nan 8.290 nan 0.000 0.501 42 A N 1.596 124.425 122.820 0.015 0.000 2.609 42 A HA 0.782 5.107 4.320 0.009 0.000 0.286 42 A C 0.702 178.104 177.584 -0.304 0.000 1.138 42 A CA 0.647 52.689 52.037 0.007 0.000 0.960 42 A CB 0.142 19.160 19.000 0.029 0.000 1.208 42 A HN 1.824 nan 8.150 nan 0.000 0.541 43 A N 0.020 122.518 122.820 -0.537 0.000 2.574 43 A HA 0.739 5.064 4.320 0.009 0.000 0.297 43 A C -3.279 173.851 177.584 -0.757 0.000 1.062 43 A CA -1.397 50.207 52.037 -0.722 0.000 0.686 43 A CB 0.565 19.391 19.000 -0.290 0.000 1.285 43 A HN 0.033 nan 8.150 nan 0.000 0.403 44 P HA 0.221 nan 4.420 nan 0.000 0.266 44 P C -0.740 176.500 177.300 -0.100 0.000 1.186 44 P CA 0.753 63.696 63.100 -0.261 0.000 0.767 44 P CB 0.171 31.797 31.700 -0.123 0.000 0.820 45 H N 2.310 121.292 119.070 -0.145 0.000 3.123 45 H HA 0.165 4.726 4.556 0.009 0.000 0.346 45 H C -2.267 172.972 175.328 -0.149 0.000 1.138 45 H CA -1.569 54.379 56.048 -0.167 0.000 1.273 45 H CB 1.730 31.359 29.762 -0.221 0.000 1.926 45 H HN 0.141 nan 8.280 nan 0.000 0.524 46 P HA -0.091 nan 4.420 nan 0.000 0.217 46 P C 1.010 178.463 177.300 0.255 0.000 1.148 46 P CA 1.508 64.552 63.100 -0.093 0.000 0.834 46 P CB -0.008 31.473 31.700 -0.365 0.000 0.783 47 F N -2.294 117.788 119.950 0.221 0.000 2.727 47 F HA 0.167 4.699 4.527 0.008 0.000 0.302 47 F C 0.910 176.494 175.800 -0.360 0.000 1.097 47 F CA -0.605 57.339 58.000 -0.092 0.000 1.330 47 F CB 0.249 39.184 39.000 -0.108 0.000 1.084 47 F HN -0.212 nan 8.300 nan 0.000 0.578 48 L N 0.328 121.487 121.223 -0.107 0.000 2.272 48 L HA 0.233 4.578 4.340 0.009 0.000 0.289 48 L C 0.746 177.589 176.870 -0.045 0.000 1.032 48 L CA -0.284 54.402 54.840 -0.256 0.000 0.810 48 L CB 1.165 43.044 42.059 -0.301 0.000 1.205 48 L HN 0.184 nan 8.230 nan 0.000 0.422 49 H N 3.049 122.066 119.070 -0.089 0.000 2.544 49 H HA 0.099 4.660 4.556 0.009 0.000 0.269 49 H C 0.137 175.425 175.328 -0.068 0.000 0.970 49 H CA -0.043 55.967 56.048 -0.063 0.000 1.219 49 H CB 0.466 30.180 29.762 -0.079 0.000 1.421 49 H HN 0.520 nan 8.280 nan 0.000 0.555 50 R N -0.451 120.070 120.500 0.035 0.000 2.712 50 R HA 0.324 4.669 4.340 0.009 0.000 0.272 50 R C -2.038 174.257 176.300 -0.008 0.000 1.032 50 R CA -1.067 54.996 56.100 -0.062 0.000 0.874 50 R CB 1.337 31.593 30.300 -0.073 0.000 1.256 50 R HN 0.042 nan 8.270 nan 0.000 0.468 51 Y N -1.775 118.502 120.300 -0.037 0.000 2.638 51 Y HA 0.490 5.046 4.550 0.009 0.000 0.335 51 Y C -1.630 174.296 175.900 0.043 0.000 1.155 51 Y CA -1.807 56.277 58.100 -0.027 0.000 1.046 51 Y CB 0.570 38.994 38.460 -0.059 0.000 1.303 51 Y HN 0.621 nan 8.280 nan 0.000 0.460 52 Y N 2.803 123.202 120.300 0.165 0.000 2.544 52 Y HA 0.301 4.856 4.550 0.009 0.000 0.330 52 Y C -0.425 175.551 175.900 0.127 0.000 1.136 52 Y CA -0.359 57.778 58.100 0.062 0.000 1.417 52 Y CB 0.760 39.216 38.460 -0.007 0.000 1.229 52 Y HN 0.707 nan 8.280 nan 0.000 0.532 53 Q N 7.162 126.843 119.800 -0.199 0.000 2.506 53 Q HA 0.263 4.608 4.340 0.009 0.000 0.242 53 Q C 0.952 176.607 176.000 -0.576 0.000 1.060 53 Q CA -0.436 55.196 55.803 -0.286 0.000 0.826 53 Q CB 0.920 29.571 28.738 -0.145 0.000 1.169 53 Q HN 0.813 nan 8.270 nan 0.000 0.521 54 R N 0.929 120.871 120.500 -0.930 0.000 2.139 54 R HA -0.234 4.111 4.340 0.009 0.000 0.243 54 R C 2.040 178.058 176.300 -0.469 0.000 1.145 54 R CA 1.695 57.186 56.100 -1.015 0.000 0.976 54 R CB 0.088 29.570 30.300 -1.363 0.000 0.866 54 R HN 0.603 nan 8.270 nan 0.000 0.449 55 Q N 0.647 120.267 119.800 -0.300 0.000 2.170 55 Q HA -0.162 4.183 4.340 0.009 0.000 0.203 55 Q C 1.786 177.738 176.000 -0.081 0.000 0.976 55 Q CA 1.404 57.127 55.803 -0.133 0.000 0.858 55 Q CB -0.280 28.402 28.738 -0.094 0.000 0.907 55 Q HN 0.439 nan 8.270 nan 0.000 0.433 56 L N 0.867 122.029 121.223 -0.101 0.000 2.558 56 L HA 0.169 4.515 4.340 0.009 0.000 0.225 56 L C 1.009 177.875 176.870 -0.006 0.000 1.128 56 L CA -0.133 54.679 54.840 -0.047 0.000 0.868 56 L CB 0.276 42.304 42.059 -0.051 0.000 1.006 56 L HN -0.005 nan 8.230 nan 0.000 0.454 57 S N -0.563 115.138 115.700 0.002 0.000 2.429 57 S HA 0.183 4.658 4.470 0.009 0.000 0.302 57 S C 1.161 175.833 174.600 0.120 0.000 1.115 57 S CA -0.423 57.831 58.200 0.089 0.000 1.095 57 S CB 1.318 64.622 63.200 0.173 0.000 0.987 57 S HN 0.292 nan 8.310 nan 0.000 0.474 58 S N 2.825 118.585 115.700 0.101 0.000 2.496 58 S HA -0.057 4.418 4.470 0.009 0.000 0.224 58 S C 1.425 176.087 174.600 0.104 0.000 0.996 58 S CA 0.862 59.116 58.200 0.091 0.000 0.927 58 S CB -0.600 62.635 63.200 0.059 0.000 0.774 58 S HN 0.832 nan 8.310 nan 0.000 0.524 59 T N -1.949 112.681 114.554 0.127 0.000 3.107 59 T HA 0.205 4.561 4.350 0.009 0.000 0.249 59 T C 0.267 175.059 174.700 0.152 0.000 1.096 59 T CA -0.526 61.643 62.100 0.115 0.000 1.012 59 T CB -0.741 68.189 68.868 0.103 0.000 0.977 59 T HN 0.449 nan 8.240 nan 0.000 0.527 60 Y N 3.230 123.584 120.300 0.090 0.000 2.511 60 Y HA 0.420 4.976 4.550 0.009 0.000 0.332 60 Y C 0.089 176.036 175.900 0.078 0.000 1.177 60 Y CA -1.141 57.025 58.100 0.111 0.000 1.422 60 Y CB 0.418 38.938 38.460 0.100 0.000 1.271 60 Y HN 0.046 nan 8.280 nan 0.000 0.550 61 R N 4.754 124.807 120.500 -0.745 0.000 2.621 61 R HA 0.222 4.567 4.340 0.009 0.000 0.292 61 R C -1.450 174.339 176.300 -0.853 0.000 0.969 61 R CA -1.081 54.630 56.100 -0.648 0.000 0.887 61 R CB 1.466 31.619 30.300 -0.245 0.000 1.180 61 R HN 0.656 nan 8.270 nan 0.000 0.450 62 D N 2.790 122.840 120.400 -0.584 0.000 2.225 62 D HA 0.134 4.780 4.640 0.009 0.000 0.248 62 D C 0.562 176.805 176.300 -0.096 0.000 1.096 62 D CA -0.199 53.648 54.000 -0.255 0.000 0.863 62 D CB 1.466 42.232 40.800 -0.056 0.000 1.156 62 D HN 0.463 nan 8.370 nan 0.000 0.450 63 L N 3.218 124.432 121.223 -0.014 0.000 2.607 63 L HA 0.188 4.533 4.340 0.009 0.000 0.228 63 L C 0.917 177.804 176.870 0.027 0.000 1.123 63 L CA -0.070 54.776 54.840 0.010 0.000 0.890 63 L CB -0.025 42.057 42.059 0.038 0.000 1.103 63 L HN 0.439 nan 8.230 nan 0.000 0.468 64 R N 0.615 121.139 120.500 0.039 0.000 3.516 64 R HA -0.181 4.164 4.340 0.009 0.000 0.271 64 R C -0.589 175.739 176.300 0.048 0.000 1.098 64 R CA 0.736 56.862 56.100 0.044 0.000 0.732 64 R CB -1.791 28.525 30.300 0.028 0.000 1.152 64 R HN 0.341 nan 8.270 nan 0.000 0.455 65 K N -0.490 119.947 120.400 0.062 0.000 2.468 65 K HA 0.477 4.803 4.320 0.009 0.000 0.252 65 K C 0.281 176.930 176.600 0.081 0.000 0.932 65 K CA -0.289 56.035 56.287 0.061 0.000 0.794 65 K CB 2.332 34.864 32.500 0.053 0.000 1.241 65 K HN 0.145 nan 8.250 nan 0.000 0.428 66 G N 0.606 109.453 108.800 0.079 0.000 2.502 66 G HA2 0.643 4.608 3.960 0.009 0.000 0.305 66 G HA3 0.643 4.608 3.960 0.009 0.000 0.305 66 G C -1.138 173.825 174.900 0.105 0.000 1.190 66 G CA -0.458 44.702 45.100 0.100 0.000 0.933 66 G HN 0.355 nan 8.290 nan 0.000 0.503 67 V N -0.040 119.958 119.914 0.141 0.000 3.177 67 V HA 0.698 4.823 4.120 0.009 0.000 0.287 67 V C -2.064 174.105 176.094 0.125 0.000 1.465 67 V CA -0.870 61.489 62.300 0.099 0.000 1.020 67 V CB 1.913 33.802 31.823 0.110 0.000 1.152 67 V HN 1.341 nan 8.190 nan 0.000 0.448 68 Y N 3.281 123.457 120.300 -0.206 0.000 2.544 68 Y HA 0.899 5.455 4.550 0.008 0.000 0.342 68 Y C -1.825 173.636 175.900 -0.731 0.000 1.062 68 Y CA -1.233 56.593 58.100 -0.457 0.000 1.023 68 Y CB 2.037 40.334 38.460 -0.272 0.000 1.308 68 Y HN 0.430 nan 8.280 nan 0.000 0.457 69 V N 4.976 124.216 119.914 -1.124 0.000 2.524 69 V HA 0.544 4.669 4.120 0.009 0.000 0.297 69 V C -2.598 172.879 176.094 -1.029 0.000 1.035 69 V CA -1.572 60.028 62.300 -1.167 0.000 0.867 69 V CB 2.201 33.197 31.823 -1.377 0.000 1.004 69 V HN 0.740 nan 8.190 nan 0.000 0.426 70 P HA 0.546 nan 4.420 nan 0.000 0.292 70 P C -1.769 175.227 177.300 -0.506 0.000 1.283 70 P CA -0.456 62.415 63.100 -0.382 0.000 0.835 70 P CB 1.570 33.218 31.700 -0.088 0.000 1.017 71 Y N -0.702 119.589 120.300 -0.014 0.000 2.630 71 Y HA 0.262 4.817 4.550 0.008 0.000 0.337 71 Y C 2.264 178.192 175.900 0.047 0.000 1.051 71 Y CA -0.393 57.733 58.100 0.042 0.000 1.121 71 Y CB 0.502 39.032 38.460 0.117 0.000 1.299 71 Y HN 0.210 nan 8.280 nan 0.000 0.498 72 T N -0.090 114.596 114.554 0.220 0.000 2.685 72 T HA -0.242 4.113 4.350 0.009 0.000 0.268 72 T C 0.363 175.134 174.700 0.118 0.000 1.034 72 T CA 1.828 63.997 62.100 0.115 0.000 1.149 72 T CB -0.219 68.693 68.868 0.075 0.000 0.860 72 T HN 0.416 nan 8.240 nan 0.000 0.449 73 Q N -0.218 119.684 119.800 0.170 0.000 2.269 73 Q HA 0.505 4.851 4.340 0.009 0.000 0.263 73 Q C -0.492 175.647 176.000 0.231 0.000 0.983 73 Q CA 0.318 56.213 55.803 0.153 0.000 0.777 73 Q CB 1.294 30.094 28.738 0.103 0.000 1.273 73 Q HN 0.455 nan 8.270 nan 0.000 0.440 74 G N 2.764 111.709 108.800 0.242 0.000 2.629 74 G HA2 0.225 4.191 3.960 0.009 0.000 0.686 74 G HA3 0.225 4.191 3.960 0.009 0.000 0.686 74 G C -1.545 173.590 174.900 0.392 0.000 1.232 74 G CA -0.323 44.978 45.100 0.335 0.000 0.803 74 G HN 0.871 nan 8.290 nan 0.000 0.638 75 K N -0.522 120.064 120.400 0.310 0.000 2.607 75 K HA 0.795 5.121 4.320 0.009 0.000 0.287 75 K C -0.653 175.972 176.600 0.042 0.000 0.996 75 K CA -1.056 55.276 56.287 0.073 0.000 0.876 75 K CB 1.802 34.287 32.500 -0.025 0.000 1.496 75 K HN 1.672 nan 8.250 nan 0.000 0.415 76 W N 0.415 121.644 121.300 -0.118 0.000 3.074 76 W HA 0.538 5.204 4.660 0.010 0.000 0.332 76 W C -1.694 174.795 176.519 -0.050 0.000 1.253 76 W CA -0.703 56.555 57.345 -0.145 0.000 1.180 76 W CB 1.093 30.326 29.460 -0.379 0.000 1.445 76 W HN 0.922 nan 8.180 nan 0.000 0.573 77 E N 1.189 121.669 120.200 0.467 0.000 2.393 77 E HA 0.842 5.197 4.350 0.009 0.000 0.273 77 E C -0.603 176.270 176.600 0.455 0.000 0.918 77 E CA -0.831 55.805 56.400 0.394 0.000 0.773 77 E CB 2.590 32.390 29.700 0.166 0.000 1.275 77 E HN 0.833 nan 8.360 nan 0.000 0.451 78 G N 0.599 109.629 108.800 0.385 0.000 2.494 78 G HA2 0.360 4.326 3.960 0.009 0.000 0.308 78 G HA3 0.360 4.326 3.960 0.009 0.000 0.308 78 G C -1.669 173.349 174.900 0.197 0.000 1.263 78 G CA -0.636 44.612 45.100 0.246 0.000 0.840 78 G HN 0.554 nan 8.290 nan 0.000 0.479 79 E N -0.080 120.212 120.200 0.153 0.000 2.187 79 E HA 0.640 4.995 4.350 0.009 0.000 0.268 79 E C -0.424 176.277 176.600 0.168 0.000 0.896 79 E CA -0.631 55.857 56.400 0.146 0.000 0.766 79 E CB 1.319 31.096 29.700 0.127 0.000 1.142 79 E HN 0.457 nan 8.360 nan 0.000 0.408 80 L N 3.217 124.534 121.223 0.158 0.000 2.436 80 L HA 0.757 5.102 4.340 0.009 0.000 0.265 80 L C 0.801 177.775 176.870 0.173 0.000 1.168 80 L CA 0.317 55.252 54.840 0.158 0.000 0.815 80 L CB 0.997 43.131 42.059 0.124 0.000 1.109 80 L HN 0.796 nan 8.230 nan 0.000 0.462 81 G N 0.027 108.936 108.800 0.182 0.000 2.349 81 G HA2 0.480 4.445 3.960 0.009 0.000 0.294 81 G HA3 0.480 4.445 3.960 0.009 0.000 0.294 81 G C -1.238 173.758 174.900 0.159 0.000 1.380 81 G CA -0.043 45.148 45.100 0.152 0.000 0.811 81 G HN 0.631 nan 8.290 nan 0.000 0.519 82 T N -2.020 112.584 114.554 0.082 0.000 2.916 82 T HA 0.834 5.190 4.350 0.009 0.000 0.292 82 T C -1.289 173.514 174.700 0.171 0.000 1.064 82 T CA -0.546 61.629 62.100 0.125 0.000 1.011 82 T CB 2.962 71.868 68.868 0.063 0.000 1.152 82 T HN 0.787 nan 8.240 nan 0.000 0.510 83 D N -0.497 120.016 120.400 0.189 0.000 2.764 83 D HA 0.242 4.888 4.640 0.009 0.000 0.293 83 D C -1.190 175.205 176.300 0.158 0.000 1.287 83 D CA -0.596 53.530 54.000 0.209 0.000 0.768 83 D CB 1.550 42.549 40.800 0.331 0.000 1.288 83 D HN 0.685 nan 8.370 nan 0.000 0.426 84 L N 1.171 122.476 121.223 0.137 0.000 2.331 84 L HA 0.474 4.820 4.340 0.009 0.000 0.278 84 L C -0.087 176.848 176.870 0.107 0.000 1.106 84 L CA -0.549 54.353 54.840 0.103 0.000 0.824 84 L CB 1.126 43.233 42.059 0.079 0.000 1.142 84 L HN 0.080 nan 8.230 nan 0.000 0.443 85 V N 2.278 122.258 119.914 0.110 0.000 2.604 85 V HA 0.559 4.685 4.120 0.009 0.000 0.305 85 V C -0.168 175.977 176.094 0.085 0.000 1.043 85 V CA -0.417 61.943 62.300 0.100 0.000 0.888 85 V CB 1.998 33.894 31.823 0.120 0.000 0.995 85 V HN 0.837 nan 8.190 nan 0.000 0.429 86 S N 3.716 119.440 115.700 0.041 0.000 2.632 86 S HA 0.740 5.215 4.470 0.009 0.000 0.289 86 S C -0.749 173.852 174.600 0.002 0.000 1.115 86 S CA -0.581 57.639 58.200 0.032 0.000 0.889 86 S CB 1.996 65.205 63.200 0.016 0.000 1.116 86 S HN 0.566 nan 8.310 nan 0.000 0.486 87 I N 2.552 123.128 120.570 0.010 0.000 2.537 87 I HA 0.257 4.432 4.170 0.009 0.000 0.276 87 I C -2.097 174.005 176.117 -0.024 0.000 1.063 87 I CA -2.110 59.188 61.300 -0.003 0.000 1.144 87 I CB 1.699 39.719 38.000 0.032 0.000 1.252 87 I HN 0.377 nan 8.210 nan 0.000 0.480 88 P HA -0.222 nan 4.420 nan 0.000 0.218 88 P C 0.456 177.602 177.300 -0.258 0.000 1.165 88 P CA 1.670 64.632 63.100 -0.228 0.000 0.922 88 P CB 0.024 31.502 31.700 -0.369 0.000 0.794 89 H N -0.898 118.201 119.070 0.048 0.000 2.553 89 H HA 0.559 5.120 4.556 0.009 0.000 0.222 89 H C 1.019 176.384 175.328 0.062 0.000 1.779 89 H CA 0.207 56.287 56.048 0.053 0.000 1.241 89 H CB -0.418 29.375 29.762 0.051 0.000 1.647 89 H HN 0.154 nan 8.280 nan 0.000 0.523 90 G N 0.932 109.809 108.800 0.129 0.000 2.772 90 G HA2 0.251 4.217 3.960 0.009 0.000 0.284 90 G HA3 0.251 4.217 3.960 0.009 0.000 0.284 90 G C -2.743 172.224 174.900 0.112 0.000 1.217 90 G CA -1.004 44.170 45.100 0.125 0.000 0.831 90 G HN 0.005 nan 8.290 nan 0.000 0.523 91 P HA 0.145 nan 4.420 nan 0.000 0.271 91 P C -0.740 176.591 177.300 0.051 0.000 1.218 91 P CA -0.130 63.023 63.100 0.089 0.000 0.780 91 P CB 0.987 32.736 31.700 0.081 0.000 0.901 92 N N 2.333 121.056 118.700 0.039 0.000 3.050 92 N HA 0.235 4.980 4.740 0.009 0.000 0.289 92 N C -0.486 175.025 175.510 0.002 0.000 1.209 92 N CA -0.256 52.805 53.050 0.018 0.000 1.154 92 N CB -0.853 37.644 38.487 0.017 0.000 1.444 92 N HN 0.233 nan 8.380 nan 0.000 0.529 93 V N -1.567 118.346 119.914 -0.002 0.000 3.188 93 V HA 0.720 4.845 4.120 0.009 0.000 0.305 93 V C -0.323 175.764 176.094 -0.011 0.000 1.232 93 V CA -0.846 61.441 62.300 -0.021 0.000 1.043 93 V CB 1.822 33.617 31.823 -0.047 0.000 1.068 93 V HN 0.129 nan 8.190 nan 0.000 0.439 94 T N 2.139 116.682 114.554 -0.019 0.000 2.879 94 T HA 0.754 5.110 4.350 0.009 0.000 0.290 94 T C -0.531 174.159 174.700 -0.016 0.000 0.993 94 T CA -0.335 61.765 62.100 -0.001 0.000 0.975 94 T CB 1.366 70.238 68.868 0.006 0.000 0.981 94 T HN 1.563 nan 8.240 nan 0.000 0.439 95 V N 1.325 121.238 119.914 -0.002 0.000 2.914 95 V HA 0.728 4.853 4.120 0.009 0.000 0.314 95 V C -0.361 175.745 176.094 0.019 0.000 1.084 95 V CA -1.544 60.737 62.300 -0.032 0.000 0.963 95 V CB 1.996 33.742 31.823 -0.129 0.000 1.025 95 V HN 0.837 nan 8.190 nan 0.000 0.432 96 R N 2.268 122.772 120.500 0.007 0.000 2.196 96 R HA 0.770 5.115 4.340 0.009 0.000 0.340 96 R C -0.230 176.100 176.300 0.049 0.000 1.043 96 R CA 0.311 56.438 56.100 0.044 0.000 0.883 96 R CB 0.641 30.959 30.300 0.029 0.000 1.078 96 R HN 1.213 nan 8.270 nan 0.000 0.462 97 A N 4.044 126.936 122.820 0.119 0.000 2.386 97 A HA 0.450 4.776 4.320 0.009 0.000 0.308 97 A C -0.889 176.824 177.584 0.215 0.000 1.128 97 A CA -1.072 51.057 52.037 0.153 0.000 0.789 97 A CB 1.145 20.297 19.000 0.253 0.000 1.325 97 A HN 0.765 nan 8.150 nan 0.000 0.437 98 N N 0.202 119.030 118.700 0.214 0.000 2.492 98 N HA 0.388 5.133 4.740 0.009 0.000 0.260 98 N C -0.882 174.821 175.510 0.322 0.000 1.215 98 N CA 0.670 53.852 53.050 0.221 0.000 0.923 98 N CB 0.555 39.150 38.487 0.180 0.000 1.092 98 N HN 0.504 nan 8.380 nan 0.000 0.448 99 I N 0.660 121.373 120.570 0.238 0.000 2.571 99 I HA 0.304 4.479 4.170 0.009 0.000 0.289 99 I C -0.513 175.650 176.117 0.076 0.000 1.115 99 I CA -0.980 60.397 61.300 0.129 0.000 1.045 99 I CB 1.971 40.011 38.000 0.067 0.000 1.238 99 I HN 0.362 nan 8.210 nan 0.000 0.424 100 A N 4.849 127.650 122.820 -0.032 0.000 2.252 100 A HA 0.786 5.111 4.320 0.009 0.000 0.309 100 A C 0.206 177.709 177.584 -0.135 0.000 1.285 100 A CA -0.437 51.598 52.037 -0.004 0.000 0.900 100 A CB 0.670 19.716 19.000 0.078 0.000 1.157 100 A HN 0.810 nan 8.150 nan 0.000 0.536 101 A N 4.044 126.872 122.820 0.013 0.000 2.343 101 A HA 0.526 4.851 4.320 0.009 0.000 0.305 101 A C 0.124 177.685 177.584 -0.039 0.000 1.308 101 A CA -0.319 51.733 52.037 0.026 0.000 0.949 101 A CB -0.469 18.589 19.000 0.097 0.000 1.148 101 A HN 0.770 nan 8.150 nan 0.000 0.545 102 I N 3.617 124.103 120.570 -0.140 0.000 2.505 102 I HA 0.023 4.198 4.170 0.009 0.000 0.287 102 I C 1.539 177.668 176.117 0.019 0.000 1.104 102 I CA 0.336 61.575 61.300 -0.102 0.000 1.387 102 I CB 0.851 38.736 38.000 -0.191 0.000 1.404 102 I HN 0.849 nan 8.210 nan 0.000 0.528 103 T N 1.388 115.983 114.554 0.067 0.000 3.023 103 T HA 0.267 4.623 4.350 0.009 0.000 0.249 103 T C 0.550 175.296 174.700 0.077 0.000 1.050 103 T CA -0.020 62.104 62.100 0.040 0.000 1.088 103 T CB 0.357 69.246 68.868 0.034 0.000 0.946 103 T HN 0.551 nan 8.240 nan 0.000 0.480 104 E N 0.830 121.114 120.200 0.140 0.000 2.366 104 E HA 0.592 4.947 4.350 0.009 0.000 0.278 104 E C -1.424 175.313 176.600 0.228 0.000 0.923 104 E CA -0.808 55.686 56.400 0.157 0.000 0.761 104 E CB 2.503 32.263 29.700 0.100 0.000 1.231 104 E HN 0.388 nan 8.360 nan 0.000 0.443 105 S N 0.945 116.797 115.700 0.253 0.000 2.570 105 S HA 0.577 5.053 4.470 0.009 0.000 0.270 105 S C -1.641 173.102 174.600 0.240 0.000 1.149 105 S CA -0.978 57.382 58.200 0.267 0.000 0.837 105 S CB 2.267 65.637 63.200 0.284 0.000 1.124 105 S HN 0.435 nan 8.310 nan 0.000 0.465 106 D N 0.535 121.067 120.400 0.219 0.000 2.575 106 D HA 0.372 5.018 4.640 0.009 0.000 0.250 106 D C -0.733 175.697 176.300 0.217 0.000 1.279 106 D CA -0.392 53.717 54.000 0.183 0.000 0.925 106 D CB 0.742 41.610 40.800 0.112 0.000 1.261 106 D HN 0.741 nan 8.370 nan 0.000 0.567 107 K N 2.007 122.539 120.400 0.221 0.000 3.069 107 K HA -0.262 4.063 4.320 0.009 0.000 0.267 107 K C 0.369 177.120 176.600 0.252 0.000 1.082 107 K CA 0.635 57.053 56.287 0.219 0.000 0.782 107 K CB -1.483 31.120 32.500 0.171 0.000 1.230 107 K HN 0.401 nan 8.250 nan 0.000 0.488 108 F N 0.365 120.357 119.950 0.070 0.000 2.298 108 F HA 0.250 4.782 4.527 0.008 0.000 0.282 108 F C 0.703 176.465 175.800 -0.064 0.000 1.045 108 F CA 0.088 58.078 58.000 -0.018 0.000 1.280 108 F CB 0.287 39.208 39.000 -0.132 0.000 1.114 108 F HN -0.048 nan 8.300 nan 0.000 0.546 109 F N 2.096 122.003 119.950 -0.072 0.000 2.471 109 F HA 0.269 4.802 4.527 0.009 0.000 0.353 109 F C 0.225 175.921 175.800 -0.174 0.000 1.113 109 F CA -0.223 57.537 58.000 -0.399 0.000 1.262 109 F CB 0.304 39.042 39.000 -0.436 0.000 1.146 109 F HN -0.252 nan 8.300 nan 0.000 0.578 110 I N 2.771 123.157 120.570 -0.308 0.000 2.460 110 I HA 0.133 4.308 4.170 0.009 0.000 0.298 110 I C 0.090 175.848 176.117 -0.598 0.000 0.989 110 I CA -0.980 60.139 61.300 -0.302 0.000 1.173 110 I CB 1.319 39.164 38.000 -0.258 0.000 1.338 110 I HN 0.548 nan 8.210 nan 0.000 0.456 111 N N 4.381 122.496 118.700 -0.976 0.000 2.440 111 N HA -0.006 4.739 4.740 0.009 0.000 0.265 111 N C 0.787 175.948 175.510 -0.581 0.000 1.239 111 N CA 1.219 53.555 53.050 -1.190 0.000 0.909 111 N CB 0.869 38.620 38.487 -1.226 0.000 1.066 111 N HN 0.942 nan 8.380 nan 0.000 0.474 112 G N 2.605 111.116 108.800 -0.483 0.000 2.176 112 G HA2 -0.310 3.656 3.960 0.009 0.000 0.252 112 G HA3 -0.310 3.656 3.960 0.009 0.000 0.252 112 G C 0.947 175.683 174.900 -0.274 0.000 1.024 112 G CA 0.782 45.699 45.100 -0.304 0.000 0.755 112 G HN 0.788 nan 8.290 nan 0.000 0.507 113 S N -1.010 114.440 115.700 -0.415 0.000 2.425 113 S HA 0.058 4.533 4.470 0.009 0.000 0.225 113 S C 1.342 175.773 174.600 -0.282 0.000 1.024 113 S CA 1.299 59.286 58.200 -0.355 0.000 0.951 113 S CB -0.191 62.551 63.200 -0.764 0.000 0.796 113 S HN 1.412 nan 8.310 nan 0.000 0.498 114 N N 0.035 118.466 118.700 -0.448 0.000 2.994 114 N HA -0.115 4.630 4.740 0.009 0.000 0.221 114 N C -0.614 174.552 175.510 -0.574 0.000 0.900 114 N CA 0.841 53.644 53.050 -0.411 0.000 1.008 114 N CB -1.220 37.133 38.487 -0.224 0.000 1.053 114 N HN 0.837 nan 8.380 nan 0.000 0.580 115 W N 0.460 121.459 121.300 -0.503 0.000 2.627 115 W HA 0.628 5.293 4.660 0.008 0.000 0.339 115 W C -0.109 176.289 176.519 -0.202 0.000 1.058 115 W CA -0.516 56.575 57.345 -0.423 0.000 1.223 115 W CB 0.530 29.807 29.460 -0.305 0.000 1.389 115 W HN -0.081 nan 8.180 nan 0.000 0.541 116 E N 1.622 121.923 120.200 0.168 0.000 2.583 116 E HA 0.342 4.697 4.350 0.009 0.000 0.213 116 E C 0.614 177.420 176.600 0.343 0.000 0.989 116 E CA 0.010 56.468 56.400 0.096 0.000 0.991 116 E CB 1.330 31.000 29.700 -0.050 0.000 1.040 116 E HN 0.630 nan 8.360 nan 0.000 0.481 117 G N 0.045 109.118 108.800 0.455 0.000 2.663 117 G HA2 0.660 4.625 3.960 0.009 0.000 0.299 117 G HA3 0.660 4.625 3.960 0.009 0.000 0.299 117 G C -1.709 173.304 174.900 0.189 0.000 1.372 117 G CA -0.690 44.577 45.100 0.277 0.000 0.781 117 G HN 0.076 nan 8.290 nan 0.000 0.491 118 I N -0.445 120.171 120.570 0.076 0.000 2.619 118 I HA 0.646 4.821 4.170 0.009 0.000 0.292 118 I C -1.705 174.496 176.117 0.140 0.000 1.100 118 I CA -1.203 60.117 61.300 0.033 0.000 1.043 118 I CB 2.210 40.309 38.000 0.165 0.000 1.239 118 I HN 0.461 nan 8.210 nan 0.000 0.420 119 L N 7.767 129.043 121.223 0.089 0.000 2.313 119 L HA 0.642 4.988 4.340 0.009 0.000 0.273 119 L C -0.044 176.861 176.870 0.057 0.000 1.028 119 L CA -0.057 54.859 54.840 0.126 0.000 0.871 119 L CB 0.965 42.986 42.059 -0.063 0.000 1.242 119 L HN 0.628 nan 8.230 nan 0.000 0.434 120 G N 5.046 113.935 108.800 0.148 0.000 2.372 120 G HA2 0.352 4.318 3.960 0.009 0.000 0.286 120 G HA3 0.352 4.318 3.960 0.009 0.000 0.286 120 G C 0.463 175.397 174.900 0.056 0.000 1.153 120 G CA -0.370 44.800 45.100 0.117 0.000 0.985 120 G HN 0.741 nan 8.290 nan 0.000 0.429 121 L N 2.045 123.256 121.223 -0.020 0.000 2.607 121 L HA 0.244 4.589 4.340 0.009 0.000 0.228 121 L C 1.950 178.824 176.870 0.005 0.000 1.123 121 L CA -0.157 54.630 54.840 -0.089 0.000 0.890 121 L CB -0.099 41.731 42.059 -0.382 0.000 1.103 121 L HN 0.585 nan 8.230 nan 0.000 0.468 122 A N -0.726 122.084 122.820 -0.016 0.000 2.262 122 A HA 0.309 4.634 4.320 0.009 0.000 0.273 122 A C -0.597 176.800 177.584 -0.311 0.000 1.202 122 A CA -0.093 51.789 52.037 -0.259 0.000 0.811 122 A CB -0.021 18.891 19.000 -0.147 0.000 1.159 122 A HN 0.108 nan 8.150 nan 0.000 0.505 123 Y N -1.475 118.712 120.300 -0.187 0.000 2.300 123 Y HA 0.395 4.951 4.550 0.009 0.000 0.328 123 Y C 1.650 177.529 175.900 -0.035 0.000 1.270 123 Y CA 0.316 58.375 58.100 -0.069 0.000 1.352 123 Y CB 0.747 39.174 38.460 -0.055 0.000 1.286 123 Y HN 0.671 nan 8.280 nan 0.000 0.536 124 A N 0.877 123.798 122.820 0.169 0.000 2.032 124 A HA -0.254 4.071 4.320 0.009 0.000 0.221 124 A C 2.008 179.631 177.584 0.064 0.000 1.165 124 A CA 1.901 53.995 52.037 0.095 0.000 0.645 124 A CB -0.812 18.243 19.000 0.091 0.000 0.807 124 A HN 0.961 nan 8.150 nan 0.000 0.453 125 E N 0.228 120.479 120.200 0.086 0.000 2.219 125 E HA -0.184 4.171 4.350 0.009 0.000 0.198 125 E C 1.408 178.023 176.600 0.026 0.000 0.998 125 E CA 1.510 57.941 56.400 0.052 0.000 0.818 125 E CB -0.256 29.484 29.700 0.067 0.000 0.741 125 E HN 0.843 nan 8.360 nan 0.000 0.477 126 I N -2.621 117.941 120.570 -0.014 0.000 3.927 126 I HA 0.441 4.616 4.170 0.009 0.000 0.332 126 I C 0.309 176.366 176.117 -0.100 0.000 1.485 126 I CA -0.690 60.549 61.300 -0.102 0.000 1.131 126 I CB 0.583 38.383 38.000 -0.334 0.000 1.092 126 I HN -0.086 nan 8.210 nan 0.000 0.410 127 A N 1.852 124.644 122.820 -0.048 0.000 2.354 127 A HA 0.674 4.999 4.320 0.009 0.000 0.269 127 A C 0.062 177.601 177.584 -0.074 0.000 1.109 127 A CA -0.447 51.569 52.037 -0.036 0.000 0.800 127 A CB 0.530 19.540 19.000 0.017 0.000 1.045 127 A HN 0.313 nan 8.150 nan 0.000 0.489 128 R N 2.244 122.677 120.500 -0.113 0.000 2.540 128 R HA 0.372 4.717 4.340 0.009 0.000 0.287 128 R C -1.977 174.261 176.300 -0.104 0.000 0.980 128 R CA -2.445 53.547 56.100 -0.180 0.000 0.966 128 R CB 0.675 30.761 30.300 -0.356 0.000 1.106 128 R HN 0.555 nan 8.270 nan 0.000 0.480 129 P HA -0.098 nan 4.420 nan 0.000 0.222 129 P C -0.560 176.678 177.300 -0.103 0.000 1.153 129 P CA 1.129 64.145 63.100 -0.140 0.000 0.798 129 P CB 0.460 32.107 31.700 -0.088 0.000 0.796 130 D N -2.006 118.359 120.400 -0.059 0.000 2.677 130 D HA 0.075 4.720 4.640 0.009 0.000 0.298 130 D C -0.039 176.251 176.300 -0.016 0.000 1.250 130 D CA -0.638 53.339 54.000 -0.039 0.000 0.888 130 D CB -0.398 40.386 40.800 -0.028 0.000 1.397 130 D HN -0.286 nan 8.370 nan 0.000 0.461 131 D N -0.790 119.606 120.400 -0.006 0.000 2.390 131 D HA -0.103 4.543 4.640 0.009 0.000 0.235 131 D C 1.161 177.473 176.300 0.019 0.000 1.040 131 D CA 0.805 54.812 54.000 0.011 0.000 0.923 131 D CB -0.446 40.362 40.800 0.013 0.000 0.886 131 D HN 0.291 nan 8.370 nan 0.000 0.532 132 S N -0.655 115.053 115.700 0.014 0.000 2.496 132 S HA -0.006 4.469 4.470 0.009 0.000 0.224 132 S C 0.886 175.503 174.600 0.028 0.000 0.996 132 S CA -0.544 57.667 58.200 0.018 0.000 0.927 132 S CB -0.404 62.803 63.200 0.012 0.000 0.774 132 S HN 0.208 nan 8.310 nan 0.000 0.524 133 L N 3.541 124.784 121.223 0.033 0.000 2.401 133 L HA 0.358 4.703 4.340 0.009 0.000 0.283 133 L C 0.224 177.132 176.870 0.063 0.000 1.151 133 L CA -0.265 54.606 54.840 0.051 0.000 0.942 133 L CB -0.142 41.951 42.059 0.057 0.000 1.283 133 L HN 0.312 nan 8.230 nan 0.000 0.442 134 E N 6.185 126.420 120.200 0.059 0.000 2.585 134 E HA 0.028 4.383 4.350 0.009 0.000 0.252 134 E C -2.133 174.517 176.600 0.082 0.000 0.981 134 E CA -1.222 55.213 56.400 0.059 0.000 0.943 134 E CB 0.527 30.248 29.700 0.036 0.000 0.923 134 E HN 0.418 nan 8.360 nan 0.000 0.486 135 P HA -0.036 nan 4.420 nan 0.000 0.272 135 P C -0.063 177.307 177.300 0.116 0.000 1.223 135 P CA -0.208 62.968 63.100 0.127 0.000 0.784 135 P CB 0.369 32.133 31.700 0.107 0.000 0.923 136 F N 2.251 122.212 119.950 0.018 0.000 2.065 136 F HA -0.256 4.276 4.527 0.009 0.000 0.298 136 F C 1.979 177.741 175.800 -0.064 0.000 1.112 136 F CA 1.610 59.558 58.000 -0.085 0.000 1.212 136 F CB -0.840 37.999 39.000 -0.268 0.000 0.975 136 F HN 0.218 nan 8.300 nan 0.000 0.476 137 F N 1.461 121.296 119.950 -0.192 0.000 2.126 137 F HA -0.208 4.325 4.527 0.009 0.000 0.299 137 F C 2.051 177.709 175.800 -0.237 0.000 1.096 137 F CA 2.293 60.133 58.000 -0.267 0.000 1.255 137 F CB -0.791 38.155 39.000 -0.091 0.000 0.997 137 F HN 0.049 nan 8.300 nan 0.000 0.479 138 D N -1.064 119.329 120.400 -0.012 0.000 2.144 138 D HA -0.173 4.473 4.640 0.009 0.000 0.199 138 D C 2.387 178.589 176.300 -0.164 0.000 0.984 138 D CA 1.628 55.610 54.000 -0.031 0.000 0.834 138 D CB -0.209 40.616 40.800 0.042 0.000 0.955 138 D HN 0.166 nan 8.370 nan 0.000 0.465 139 S N 0.084 115.637 115.700 -0.245 0.000 2.368 139 S HA -0.109 4.367 4.470 0.009 0.000 0.224 139 S C 1.763 176.135 174.600 -0.379 0.000 1.029 139 S CA 0.327 58.366 58.200 -0.268 0.000 0.988 139 S CB -0.263 62.780 63.200 -0.262 0.000 0.838 139 S HN 0.182 nan 8.310 nan 0.000 0.462 140 L N 1.983 122.822 121.223 -0.641 0.000 1.989 140 L HA -0.062 4.283 4.340 0.009 0.000 0.211 140 L C 2.176 178.785 176.870 -0.434 0.000 1.071 140 L CA 1.721 56.180 54.840 -0.635 0.000 0.749 140 L CB -0.761 40.742 42.059 -0.927 0.000 0.890 140 L HN 0.137 nan 8.230 nan 0.000 0.431 141 V N -0.281 119.363 119.914 -0.449 0.000 2.515 141 V HA -0.277 3.848 4.120 0.009 0.000 0.250 141 V C 2.631 178.649 176.094 -0.127 0.000 1.058 141 V CA 2.053 64.200 62.300 -0.254 0.000 1.064 141 V CB -0.702 31.014 31.823 -0.179 0.000 0.675 141 V HN 0.525 nan 8.190 nan 0.000 0.461 142 K N -0.288 120.035 120.400 -0.128 0.000 2.116 142 K HA -0.133 4.193 4.320 0.009 0.000 0.203 142 K C 2.101 178.660 176.600 -0.069 0.000 1.052 142 K CA 1.219 57.464 56.287 -0.070 0.000 0.952 142 K CB 0.011 32.474 32.500 -0.061 0.000 0.729 142 K HN 0.491 nan 8.250 nan 0.000 0.446 143 Q N -0.020 119.712 119.800 -0.114 0.000 2.424 143 Q HA 0.000 4.345 4.340 0.009 0.000 0.204 143 Q C 0.418 176.342 176.000 -0.127 0.000 0.933 143 Q CA 0.815 56.553 55.803 -0.108 0.000 0.929 143 Q CB 0.907 29.572 28.738 -0.122 0.000 1.037 143 Q HN 0.372 nan 8.270 nan 0.000 0.511 144 T N -4.441 110.035 114.554 -0.130 0.000 2.693 144 T HA 0.250 4.605 4.350 0.009 0.000 0.278 144 T C 0.047 174.737 174.700 -0.016 0.000 0.994 144 T CA -0.763 61.243 62.100 -0.156 0.000 1.033 144 T CB 0.842 69.620 68.868 -0.150 0.000 1.342 144 T HN 0.122 nan 8.240 nan 0.000 0.538 145 H N -1.059 117.986 119.070 -0.042 0.000 2.529 145 H HA 0.419 4.981 4.556 0.009 0.000 0.277 145 H C 0.150 175.473 175.328 -0.008 0.000 1.004 145 H CA -0.566 55.470 56.048 -0.020 0.000 1.167 145 H CB 0.438 30.197 29.762 -0.006 0.000 1.445 145 H HN 0.181 nan 8.280 nan 0.000 0.554 146 V N 3.861 123.817 119.914 0.071 0.000 2.493 146 V HA -0.014 4.111 4.120 0.009 0.000 0.292 146 V C -1.801 174.325 176.094 0.053 0.000 1.016 146 V CA -1.206 61.122 62.300 0.047 0.000 1.097 146 V CB 0.384 32.177 31.823 -0.051 0.000 0.947 146 V HN 0.172 nan 8.190 nan 0.000 0.479 147 P HA -0.004 nan 4.420 nan 0.000 0.266 147 P C -0.048 177.360 177.300 0.180 0.000 1.193 147 P CA -0.090 63.090 63.100 0.132 0.000 0.770 147 P CB 0.294 32.088 31.700 0.157 0.000 0.836 148 N N 3.153 121.969 118.700 0.194 0.000 3.050 148 N HA 0.232 4.977 4.740 0.009 0.000 0.289 148 N C -0.800 174.924 175.510 0.357 0.000 1.209 148 N CA 0.046 53.294 53.050 0.330 0.000 1.154 148 N CB -1.235 37.398 38.487 0.244 0.000 1.444 148 N HN 0.336 nan 8.380 nan 0.000 0.529 149 L N -1.001 120.487 121.223 0.442 0.000 2.921 149 L HA 0.658 5.003 4.340 0.009 0.000 0.261 149 L C -1.782 175.233 176.870 0.241 0.000 0.984 149 L CA -1.193 53.751 54.840 0.174 0.000 0.951 149 L CB 0.915 43.002 42.059 0.047 0.000 1.495 149 L HN 0.020 nan 8.230 nan 0.000 0.414 150 F N -0.222 119.678 119.950 -0.083 0.000 2.662 150 F HA 0.955 5.487 4.527 0.009 0.000 0.312 150 F C -0.841 174.880 175.800 -0.131 0.000 1.113 150 F CA -0.275 57.657 58.000 -0.113 0.000 0.951 150 F CB 1.514 40.389 39.000 -0.208 0.000 1.344 150 F HN 0.738 nan 8.300 nan 0.000 0.462 151 S N 1.248 116.945 115.700 -0.005 0.000 2.570 151 S HA 0.878 5.353 4.470 0.009 0.000 0.286 151 S C -1.553 173.032 174.600 -0.025 0.000 1.099 151 S CA -0.880 57.196 58.200 -0.208 0.000 0.913 151 S CB 2.010 64.903 63.200 -0.512 0.000 1.085 151 S HN 0.844 nan 8.310 nan 0.000 0.480 152 L N 1.587 122.753 121.223 -0.095 0.000 2.381 152 L HA 0.565 4.910 4.340 0.009 0.000 0.274 152 L C -0.505 176.381 176.870 0.027 0.000 0.988 152 L CA -0.407 54.438 54.840 0.008 0.000 0.824 152 L CB 2.074 44.157 42.059 0.040 0.000 1.263 152 L HN 0.795 nan 8.230 nan 0.000 0.410 153 Q N 4.996 124.865 119.800 0.114 0.000 2.456 153 Q HA 0.482 4.827 4.340 0.009 0.000 0.252 153 Q C -1.662 174.313 176.000 -0.041 0.000 1.042 153 Q CA -0.537 55.357 55.803 0.152 0.000 0.766 153 Q CB 1.133 30.001 28.738 0.217 0.000 1.196 153 Q HN 0.633 nan 8.270 nan 0.000 0.504 154 L N 3.333 124.470 121.223 -0.145 0.000 2.276 154 L HA 0.501 4.846 4.340 0.009 0.000 0.286 154 L C -0.608 176.186 176.870 -0.127 0.000 1.061 154 L CA -0.836 53.774 54.840 -0.383 0.000 0.807 154 L CB 1.179 42.844 42.059 -0.656 0.000 1.177 154 L HN 0.643 nan 8.230 nan 0.000 0.429 155 c N 3.028 121.631 118.600 0.004 0.000 2.298 155 c HA 0.637 5.212 4.570 0.009 0.000 0.323 155 c C 1.171 175.354 174.090 0.155 0.000 1.284 155 c CA -0.747 55.619 56.329 0.061 0.000 1.577 155 c CB 0.538 43.069 42.510 0.036 0.000 2.249 155 c HN 0.999 nan 8.230 nan 0.000 0.497 156 G N 1.874 110.731 108.800 0.095 0.000 2.546 156 G HA2 0.670 4.636 3.960 0.009 0.000 0.239 156 G HA3 0.670 4.636 3.960 0.009 0.000 0.239 156 G C -0.163 174.760 174.900 0.039 0.000 1.476 156 G CA 0.349 45.507 45.100 0.097 0.000 1.064 156 G HN 1.084 nan 8.290 nan 0.000 0.561 171 G N 2.754 111.590 108.800 0.060 0.000 2.754 171 G HA2 0.459 4.424 3.960 0.009 0.000 0.241 171 G HA3 0.459 4.424 3.960 0.009 0.000 0.241 171 G C 0.482 175.492 174.900 0.184 0.000 1.281 171 G CA 0.369 45.522 45.100 0.089 0.000 0.971 171 G HN 2.411 nan 8.290 nan 0.000 0.569 172 G N -2.145 106.702 108.800 0.078 0.000 2.327 172 G HA2 0.653 4.619 3.960 0.009 0.000 0.291 172 G HA3 0.653 4.619 3.960 0.009 0.000 0.291 172 G C -1.010 173.897 174.900 0.011 0.000 1.290 172 G CA 0.839 45.955 45.100 0.027 0.000 0.857 172 G HN 1.891 nan 8.290 nan 0.000 0.520 173 S N -0.490 115.215 115.700 0.009 0.000 2.540 173 S HA 0.693 5.169 4.470 0.009 0.000 0.275 173 S C -0.588 174.040 174.600 0.046 0.000 1.123 173 S CA -0.502 57.719 58.200 0.035 0.000 0.907 173 S CB 1.722 64.955 63.200 0.054 0.000 1.081 173 S HN 0.938 nan 8.310 nan 0.000 0.476 174 M N 4.349 123.975 119.600 0.044 0.000 2.018 174 M HA 0.484 4.970 4.480 0.009 0.000 0.311 174 M C -1.752 174.586 176.300 0.064 0.000 0.928 174 M CA -0.660 54.667 55.300 0.045 0.000 0.911 174 M CB 0.223 32.821 32.600 -0.004 0.000 1.447 174 M HN 0.442 nan 8.290 nan 0.000 0.407 175 I N 6.590 127.198 120.570 0.064 0.000 2.308 175 I HA 0.238 4.413 4.170 0.009 0.000 0.293 175 I C -0.094 176.028 176.117 0.008 0.000 1.078 175 I CA -0.247 61.041 61.300 -0.019 0.000 1.292 175 I CB -0.084 37.830 38.000 -0.144 0.000 1.423 175 I HN 0.738 nan 8.210 nan 0.000 0.493 176 I N 5.512 126.127 120.570 0.076 0.000 2.352 176 I HA 0.339 4.514 4.170 0.009 0.000 0.290 176 I C 1.233 177.448 176.117 0.164 0.000 1.036 176 I CA 0.175 61.593 61.300 0.197 0.000 1.336 176 I CB 0.917 39.041 38.000 0.206 0.000 1.407 176 I HN 0.861 nan 8.210 nan 0.000 0.497 177 G N 3.915 112.855 108.800 0.233 0.000 2.157 177 G HA2 -0.066 3.899 3.960 0.009 0.000 0.239 177 G HA3 -0.066 3.899 3.960 0.009 0.000 0.239 177 G C 0.204 175.162 174.900 0.096 0.000 0.982 177 G CA -0.243 44.980 45.100 0.206 0.000 0.650 177 G HN 1.189 nan 8.290 nan 0.000 0.527 178 G N -1.255 107.430 108.800 -0.191 0.000 2.427 178 G HA2 0.596 4.562 3.960 0.009 0.000 0.306 178 G HA3 0.596 4.562 3.960 0.009 0.000 0.306 178 G C -1.602 173.037 174.900 -0.435 0.000 1.280 178 G CA -0.344 44.547 45.100 -0.348 0.000 0.837 178 G HN 0.794 nan 8.290 nan 0.000 0.482 179 I N 0.907 121.293 120.570 -0.308 0.000 2.498 179 I HA 0.345 4.520 4.170 0.009 0.000 0.290 179 I C -1.421 174.612 176.117 -0.140 0.000 1.032 179 I CA -0.656 60.583 61.300 -0.102 0.000 1.073 179 I CB 2.307 40.325 38.000 0.031 0.000 1.251 179 I HN 0.342 nan 8.210 nan 0.000 0.426 180 D N 5.376 125.764 120.400 -0.019 0.000 2.427 180 D HA 0.195 4.840 4.640 0.009 0.000 0.226 180 D C 1.016 177.246 176.300 -0.118 0.000 1.076 180 D CA -0.263 53.717 54.000 -0.033 0.000 0.849 180 D CB 0.781 41.607 40.800 0.043 0.000 1.052 180 D HN 0.466 nan 8.370 nan 0.000 0.515 181 H N 1.640 120.763 119.070 0.089 0.000 2.518 181 H HA -0.103 4.458 4.556 0.009 0.000 0.289 181 H C 1.756 176.872 175.328 -0.355 0.000 1.051 181 H CA 1.142 57.087 56.048 -0.172 0.000 1.280 181 H CB 0.001 29.686 29.762 -0.129 0.000 1.380 181 H HN 0.380 nan 8.280 nan 0.000 0.566 182 S N 0.433 116.073 115.700 -0.101 0.000 2.561 182 S HA 0.026 4.501 4.470 0.009 0.000 0.225 182 S C 1.804 176.303 174.600 -0.168 0.000 0.977 182 S CA 0.121 58.250 58.200 -0.119 0.000 0.926 182 S CB -0.405 62.766 63.200 -0.047 0.000 0.769 182 S HN 0.293 nan 8.310 nan 0.000 0.533 183 L N 0.360 121.428 121.223 -0.259 0.000 2.592 183 L HA 0.357 4.702 4.340 0.009 0.000 0.227 183 L C 0.211 176.939 176.870 -0.237 0.000 1.127 183 L CA -0.288 54.364 54.840 -0.313 0.000 0.884 183 L CB -0.258 41.463 42.059 -0.563 0.000 1.065 183 L HN 0.581 nan 8.230 nan 0.000 0.457 184 Y N -2.361 117.774 120.300 -0.275 0.000 2.625 184 Y HA 0.658 5.213 4.550 0.009 0.000 0.338 184 Y C -0.413 175.464 175.900 -0.038 0.000 1.123 184 Y CA -1.484 56.541 58.100 -0.125 0.000 1.046 184 Y CB 0.931 39.359 38.460 -0.054 0.000 1.299 184 Y HN -0.085 nan 8.280 nan 0.000 0.464 185 T N -0.525 114.098 114.554 0.115 0.000 2.932 185 T HA 0.813 5.168 4.350 0.009 0.000 0.289 185 T C 0.395 175.202 174.700 0.179 0.000 1.039 185 T CA -0.206 61.913 62.100 0.032 0.000 1.024 185 T CB 1.080 69.945 68.868 -0.004 0.000 1.090 185 T HN 2.306 nan 8.240 nan 0.000 0.496 186 G N 1.550 110.420 108.800 0.116 0.000 2.642 186 G HA2 -0.040 3.925 3.960 0.009 0.000 0.231 186 G HA3 -0.040 3.925 3.960 0.009 0.000 0.231 186 G C -0.268 174.771 174.900 0.231 0.000 1.338 186 G CA -0.327 44.868 45.100 0.159 0.000 0.883 186 G HN 1.228 nan 8.290 nan 0.000 0.570 187 S N -0.585 115.234 115.700 0.198 0.000 2.617 187 S HA 0.670 5.145 4.470 0.009 0.000 0.283 187 S C 0.403 174.998 174.600 -0.009 0.000 1.189 187 S CA -0.578 57.673 58.200 0.085 0.000 1.036 187 S CB 1.515 64.682 63.200 -0.056 0.000 1.014 187 S HN 0.643 nan 8.310 nan 0.000 0.522 188 L N 2.005 123.112 121.223 -0.195 0.000 2.305 188 L HA 0.364 4.709 4.340 0.009 0.000 0.281 188 L C -1.166 175.320 176.870 -0.640 0.000 1.085 188 L CA -0.258 54.339 54.840 -0.406 0.000 0.813 188 L CB 0.575 42.354 42.059 -0.467 0.000 1.157 188 L HN 0.663 nan 8.230 nan 0.000 0.436 189 W N 2.971 123.902 121.300 -0.614 0.000 2.475 189 W HA 0.428 5.093 4.660 0.009 0.000 0.317 189 W C -0.713 175.247 176.519 -0.933 0.000 1.046 189 W CA -0.236 56.600 57.345 -0.849 0.000 1.215 189 W CB 1.081 29.689 29.460 -1.420 0.000 1.335 189 W HN 0.219 nan 8.180 nan 0.000 0.471 190 Y N 1.653 121.793 120.300 -0.267 0.000 2.387 190 Y HA 0.542 5.098 4.550 0.009 0.000 0.336 190 Y C 0.586 176.673 175.900 0.312 0.000 1.067 190 Y CA -0.729 57.365 58.100 -0.009 0.000 1.114 190 Y CB 2.109 40.538 38.460 -0.051 0.000 1.208 190 Y HN 0.150 nan 8.280 nan 0.000 0.458 191 T N 4.600 119.476 114.554 0.536 0.000 2.863 191 T HA 0.517 4.872 4.350 0.009 0.000 0.285 191 T C -2.894 171.985 174.700 0.299 0.000 1.009 191 T CA -2.633 59.751 62.100 0.474 0.000 0.989 191 T CB 1.122 70.250 68.868 0.433 0.000 1.004 191 T HN 0.243 nan 8.240 nan 0.000 0.455 192 P HA 0.305 nan 4.420 nan 0.000 0.271 192 P C -0.547 176.859 177.300 0.176 0.000 1.218 192 P CA -0.256 62.947 63.100 0.172 0.000 0.780 192 P CB 0.343 32.124 31.700 0.136 0.000 0.901 193 I N 3.418 124.091 120.570 0.172 0.000 2.308 193 I HA 0.152 4.327 4.170 0.009 0.000 0.293 193 I C 1.991 178.206 176.117 0.163 0.000 1.078 193 I CA -0.090 61.336 61.300 0.210 0.000 1.292 193 I CB 0.443 38.595 38.000 0.253 0.000 1.423 193 I HN 0.448 nan 8.210 nan 0.000 0.493 194 R N 5.835 126.444 120.500 0.182 0.000 2.096 194 R HA -0.066 4.280 4.340 0.009 0.000 0.240 194 R C 0.843 177.209 176.300 0.110 0.000 1.139 194 R CA 1.485 57.674 56.100 0.149 0.000 0.952 194 R CB 0.259 30.669 30.300 0.183 0.000 0.854 194 R HN 0.606 nan 8.270 nan 0.000 0.436 195 R N -0.084 120.517 120.500 0.169 0.000 2.626 195 R HA 0.110 4.456 4.340 0.009 0.000 0.274 195 R C -1.515 174.858 176.300 0.121 0.000 1.031 195 R CA -0.502 55.631 56.100 0.055 0.000 0.898 195 R CB 1.599 31.837 30.300 -0.103 0.000 1.222 195 R HN 0.086 nan 8.270 nan 0.000 0.455 196 E N 4.879 124.973 120.200 -0.178 0.000 1.892 196 E HA 0.078 4.434 4.350 0.009 0.000 0.271 196 E C -0.290 176.188 176.600 -0.203 0.000 1.146 196 E CA -0.080 55.941 56.400 -0.631 0.000 1.096 196 E CB 0.215 29.273 29.700 -1.070 0.000 1.155 196 E HN 0.504 nan 8.360 nan 0.000 0.458 197 W N 1.197 122.384 121.300 -0.189 0.000 4.565 197 W HA 0.185 4.850 4.660 0.008 0.000 0.169 197 W C -0.237 176.239 176.519 -0.071 0.000 3.393 197 W CA -0.259 57.028 57.345 -0.098 0.000 1.387 197 W CB -0.484 28.912 29.460 -0.107 0.000 1.999 197 W HN 0.013 nan 8.180 nan 0.000 0.487 198 Y N 0.408 120.427 120.300 -0.469 0.000 2.408 198 Y HA 0.360 4.916 4.550 0.009 0.000 0.324 198 Y C -0.183 175.610 175.900 -0.177 0.000 1.302 198 Y CA -0.596 57.254 58.100 -0.417 0.000 1.384 198 Y CB 0.220 38.264 38.460 -0.692 0.000 1.367 198 Y HN -0.156 nan 8.280 nan 0.000 0.525 199 Y N 0.981 121.451 120.300 0.282 0.000 2.636 199 Y HA 0.109 4.665 4.550 0.009 0.000 0.334 199 Y C 0.349 176.382 175.900 0.222 0.000 1.286 199 Y CA -0.377 57.916 58.100 0.322 0.000 1.688 199 Y CB -0.220 38.461 38.460 0.369 0.000 1.662 199 Y HN 0.419 nan 8.280 nan 0.000 0.465 200 E N 2.696 123.083 120.200 0.311 0.000 2.289 200 E HA 0.441 4.797 4.350 0.009 0.000 0.278 200 E C -0.750 176.004 176.600 0.257 0.000 1.032 200 E CA -0.576 55.984 56.400 0.268 0.000 0.854 200 E CB 0.817 30.770 29.700 0.422 0.000 1.046 200 E HN 0.388 nan 8.360 nan 0.000 0.409 201 V N 1.614 121.645 119.914 0.195 0.000 3.155 201 V HA 0.643 4.769 4.120 0.009 0.000 0.313 201 V C -0.463 175.706 176.094 0.126 0.000 1.162 201 V CA -1.041 61.356 62.300 0.162 0.000 1.048 201 V CB 1.615 33.524 31.823 0.144 0.000 1.092 201 V HN 0.658 nan 8.190 nan 0.000 0.447 202 I N 1.637 122.263 120.570 0.093 0.000 2.410 202 I HA 0.476 4.651 4.170 0.009 0.000 0.286 202 I C -0.709 175.423 176.117 0.026 0.000 1.009 202 I CA -0.382 60.966 61.300 0.079 0.000 1.111 202 I CB 1.781 39.835 38.000 0.090 0.000 1.262 202 I HN 0.503 nan 8.210 nan 0.000 0.443 203 I N 6.803 127.394 120.570 0.035 0.000 2.371 203 I HA 0.096 4.271 4.170 0.009 0.000 0.290 203 I C 1.173 177.341 176.117 0.085 0.000 1.028 203 I CA -0.189 61.105 61.300 -0.009 0.000 1.345 203 I CB 1.498 39.480 38.000 -0.028 0.000 1.407 203 I HN 0.498 nan 8.210 nan 0.000 0.501 204 V N 2.928 122.861 119.914 0.033 0.000 3.661 204 V HA 0.402 4.528 4.120 0.009 0.000 0.271 204 V C 0.560 176.699 176.094 0.075 0.000 1.315 204 V CA 0.092 62.434 62.300 0.070 0.000 1.072 204 V CB -0.110 31.720 31.823 0.012 0.000 0.830 204 V HN 0.861 nan 8.190 nan 0.000 0.443 205 R N -0.484 120.017 120.500 0.002 0.000 2.634 205 R HA 0.678 5.023 4.340 0.009 0.000 0.263 205 R C -2.446 173.718 176.300 -0.225 0.000 1.060 205 R CA -0.365 55.669 56.100 -0.110 0.000 0.898 205 R CB 2.640 32.635 30.300 -0.509 0.000 1.253 205 R HN 0.064 nan 8.270 nan 0.000 0.461 206 V N 2.775 122.514 119.914 -0.291 0.000 2.686 206 V HA 0.480 4.606 4.120 0.009 0.000 0.306 206 V C -0.875 175.145 176.094 -0.124 0.000 1.065 206 V CA -0.733 61.381 62.300 -0.311 0.000 0.894 206 V CB 1.996 33.416 31.823 -0.671 0.000 1.004 206 V HN 0.778 nan 8.190 nan 0.000 0.424 207 E N 4.415 124.593 120.200 -0.037 0.000 2.317 207 E HA 0.680 5.036 4.350 0.009 0.000 0.270 207 E C -1.444 175.157 176.600 0.000 0.000 0.885 207 E CA -0.795 55.603 56.400 -0.002 0.000 0.760 207 E CB 3.303 33.036 29.700 0.055 0.000 1.227 207 E HN 0.508 nan 8.360 nan 0.000 0.434 208 I N 2.490 123.067 120.570 0.012 0.000 2.447 208 I HA 0.207 4.382 4.170 0.009 0.000 0.287 208 I C -0.356 175.794 176.117 0.054 0.000 1.023 208 I CA -0.698 60.621 61.300 0.032 0.000 1.083 208 I CB 1.367 39.379 38.000 0.020 0.000 1.245 208 I HN 0.503 nan 8.210 nan 0.000 0.434 209 N N 4.838 123.585 118.700 0.078 0.000 2.721 209 N HA -0.198 4.547 4.740 0.009 0.000 0.249 209 N C 0.905 176.455 175.510 0.068 0.000 1.072 209 N CA 1.466 54.568 53.050 0.086 0.000 0.710 209 N CB -0.784 37.761 38.487 0.098 0.000 0.993 209 N HN 1.158 nan 8.380 nan 0.000 0.547 210 G N -1.357 107.479 108.800 0.060 0.000 2.162 210 G HA2 -0.363 3.603 3.960 0.009 0.000 0.260 210 G HA3 -0.363 3.603 3.960 0.009 0.000 0.260 210 G C -0.093 174.831 174.900 0.039 0.000 0.976 210 G CA 0.730 45.864 45.100 0.057 0.000 0.655 210 G HN 0.658 nan 8.290 nan 0.000 0.533 211 Q N 0.963 120.781 119.800 0.030 0.000 2.325 211 Q HA 0.508 4.853 4.340 0.009 0.000 0.262 211 Q C -0.242 175.758 176.000 0.000 0.000 0.968 211 Q CA -0.705 55.106 55.803 0.014 0.000 0.877 211 Q CB 0.939 29.686 28.738 0.016 0.000 1.253 211 Q HN 0.236 nan 8.270 nan 0.000 0.448 212 D N 3.427 123.819 120.400 -0.015 0.000 2.455 212 D HA -0.040 4.606 4.640 0.009 0.000 0.241 212 D C 0.614 176.914 176.300 -0.001 0.000 1.138 212 D CA 0.335 54.318 54.000 -0.028 0.000 0.877 212 D CB 1.025 41.798 40.800 -0.045 0.000 1.187 212 D HN 0.772 nan 8.370 nan 0.000 0.451 213 L N 3.086 124.324 121.223 0.024 0.000 2.376 213 L HA -0.071 4.274 4.340 0.009 0.000 0.219 213 L C 1.002 177.905 176.870 0.054 0.000 1.133 213 L CA 0.486 55.358 54.840 0.054 0.000 0.816 213 L CB -0.214 41.916 42.059 0.118 0.000 0.933 213 L HN 0.551 nan 8.230 nan 0.000 0.449 214 K N 0.745 121.173 120.400 0.046 0.000 3.419 214 K HA -0.195 4.130 4.320 0.009 0.000 0.272 214 K C -0.326 176.267 176.600 -0.011 0.000 0.973 214 K CA 0.695 56.988 56.287 0.009 0.000 0.749 214 K CB -1.371 31.124 32.500 -0.009 0.000 1.403 214 K HN 0.339 nan 8.250 nan 0.000 0.456 215 M N 0.130 119.718 119.600 -0.020 0.000 2.716 215 M HA 0.203 4.688 4.480 0.009 0.000 0.307 215 M C 0.135 176.275 176.300 -0.268 0.000 1.223 215 M CA -0.935 54.278 55.300 -0.144 0.000 0.871 215 M CB 1.438 33.925 32.600 -0.188 0.000 1.739 215 M HN 0.034 nan 8.290 nan 0.000 0.475 216 D N 1.342 121.582 120.400 -0.266 0.000 2.382 216 D HA 0.018 4.663 4.640 0.009 0.000 0.259 216 D C 1.155 177.194 176.300 -0.436 0.000 1.224 216 D CA -0.135 53.717 54.000 -0.247 0.000 0.894 216 D CB 0.990 41.687 40.800 -0.173 0.000 1.127 216 D HN 0.849 nan 8.370 nan 0.000 0.487 217 c N 3.625 122.007 118.600 -0.364 0.000 2.400 217 c HA -0.074 4.502 4.570 0.009 0.000 0.291 217 c C 2.172 176.111 174.090 -0.252 0.000 1.372 217 c CA 0.123 56.213 56.329 -0.397 0.000 1.800 217 c CB -0.836 41.652 42.510 -0.037 0.000 1.869 217 c HN 0.680 nan 8.230 nan 0.000 0.533 218 K N 0.751 121.052 120.400 -0.166 0.000 2.211 218 K HA -0.093 4.232 4.320 0.009 0.000 0.203 218 K C 2.101 178.674 176.600 -0.045 0.000 1.050 218 K CA 1.179 57.449 56.287 -0.028 0.000 0.945 218 K CB -0.112 32.400 32.500 0.021 0.000 0.732 218 K HN 0.487 nan 8.250 nan 0.000 0.451 219 E N -0.036 120.039 120.200 -0.208 0.000 2.153 219 E HA -0.195 4.161 4.350 0.009 0.000 0.194 219 E C 1.731 178.339 176.600 0.014 0.000 0.988 219 E CA 1.241 57.552 56.400 -0.149 0.000 0.811 219 E CB -0.274 29.278 29.700 -0.248 0.000 0.746 219 E HN 0.560 nan 8.360 nan 0.000 0.466 220 Y N 0.789 121.109 120.300 0.034 0.000 2.352 220 Y HA -0.057 4.498 4.550 0.009 0.000 0.292 220 Y C 1.307 177.228 175.900 0.035 0.000 1.136 220 Y CA 0.346 58.461 58.100 0.024 0.000 1.227 220 Y CB 0.162 38.621 38.460 -0.001 0.000 0.991 220 Y HN 0.015 nan 8.280 nan 0.000 0.545 221 N N -0.865 117.951 118.700 0.194 0.000 2.401 221 N HA 0.004 4.749 4.740 0.009 0.000 0.264 221 N C -1.252 174.331 175.510 0.121 0.000 1.238 221 N CA -0.083 53.057 53.050 0.149 0.000 0.889 221 N CB 0.216 38.803 38.487 0.167 0.000 1.196 221 N HN 0.215 nan 8.380 nan 0.000 0.511 222 Y N 2.749 123.004 120.300 -0.076 0.000 2.404 222 Y HA 0.172 4.727 4.550 0.007 0.000 0.344 222 Y C 0.554 176.327 175.900 -0.212 0.000 0.970 222 Y CA -1.110 56.822 58.100 -0.279 0.000 1.180 222 Y CB 0.642 38.922 38.460 -0.300 0.000 1.138 222 Y HN 0.003 nan 8.280 nan 0.000 0.510 223 D N 3.992 123.939 120.400 -0.755 0.000 2.340 223 D HA 0.111 4.756 4.640 0.009 0.000 0.217 223 D C -0.510 175.772 176.300 -0.030 0.000 1.081 223 D CA 0.104 53.739 54.000 -0.608 0.000 0.842 223 D CB 0.001 40.479 40.800 -0.536 0.000 0.934 223 D HN 0.657 nan 8.370 nan 0.000 0.511 224 K N -2.735 117.647 120.400 -0.030 0.000 2.999 224 K HA 0.478 4.804 4.320 0.009 0.000 0.295 224 K C -1.737 174.867 176.600 0.007 0.000 1.082 224 K CA -0.882 55.454 56.287 0.082 0.000 0.816 224 K CB 0.514 33.092 32.500 0.129 0.000 1.492 224 K HN -0.180 nan 8.250 nan 0.000 0.362 225 S N 0.754 116.478 115.700 0.040 0.000 2.594 225 S HA 0.680 5.155 4.470 0.009 0.000 0.296 225 S C -0.704 173.904 174.600 0.014 0.000 1.124 225 S CA -0.842 57.366 58.200 0.014 0.000 1.011 225 S CB 0.647 63.877 63.200 0.049 0.000 1.016 225 S HN 0.580 nan 8.310 nan 0.000 0.485 226 I N -0.681 119.876 120.570 -0.023 0.000 2.934 226 I HA 0.798 4.973 4.170 0.009 0.000 0.306 226 I C -1.283 174.890 176.117 0.092 0.000 1.110 226 I CA -1.262 60.054 61.300 0.026 0.000 1.019 226 I CB 1.864 39.800 38.000 -0.106 0.000 1.227 226 I HN 0.262 nan 8.210 nan 0.000 0.434 227 V N 2.878 122.911 119.914 0.199 0.000 2.350 227 V HA 0.378 4.503 4.120 0.009 0.000 0.276 227 V C -0.916 175.324 176.094 0.243 0.000 1.028 227 V CA 0.100 62.533 62.300 0.222 0.000 0.860 227 V CB 0.868 32.840 31.823 0.248 0.000 0.990 227 V HN 0.745 nan 8.190 nan 0.000 0.453 228 D N 2.854 123.351 120.400 0.161 0.000 2.473 228 D HA 0.252 4.898 4.640 0.009 0.000 0.253 228 D C 1.084 177.437 176.300 0.088 0.000 1.233 228 D CA -0.108 53.968 54.000 0.126 0.000 0.908 228 D CB 1.966 42.819 40.800 0.087 0.000 1.170 228 D HN 0.459 nan 8.370 nan 0.000 0.558 229 S N 1.457 117.193 115.700 0.059 0.000 2.474 229 S HA -0.015 4.460 4.470 0.009 0.000 0.235 229 S C 1.799 176.417 174.600 0.031 0.000 0.997 229 S CA 0.619 58.834 58.200 0.026 0.000 0.949 229 S CB 0.027 63.199 63.200 -0.047 0.000 0.766 229 S HN 0.423 nan 8.310 nan 0.000 0.517 230 G N 0.332 109.138 108.800 0.011 0.000 2.985 230 G HA2 0.300 4.266 3.960 0.009 0.000 0.209 230 G HA3 0.300 4.266 3.960 0.009 0.000 0.209 230 G C 0.068 174.970 174.900 0.003 0.000 1.165 230 G CA -0.042 45.045 45.100 -0.023 0.000 0.776 230 G HN 0.468 nan 8.290 nan 0.000 0.541 231 T N -0.134 114.441 114.554 0.034 0.000 2.829 231 T HA 0.381 4.736 4.350 0.009 0.000 0.280 231 T C 1.232 175.963 174.700 0.052 0.000 0.999 231 T CA -0.375 61.745 62.100 0.034 0.000 0.983 231 T CB 2.050 70.934 68.868 0.026 0.000 0.968 231 T HN -0.043 nan 8.240 nan 0.000 0.446 232 T N 3.155 117.737 114.554 0.047 0.000 2.698 232 T HA -0.003 4.352 4.350 0.009 0.000 0.260 232 T C 1.143 175.873 174.700 0.050 0.000 1.044 232 T CA 0.929 63.065 62.100 0.060 0.000 1.149 232 T CB -0.089 68.808 68.868 0.048 0.000 0.864 232 T HN 0.438 nan 8.240 nan 0.000 0.419 233 N N 1.133 119.844 118.700 0.018 0.000 2.364 233 N HA 0.368 5.114 4.740 0.009 0.000 0.264 233 N C -0.690 174.815 175.510 -0.007 0.000 1.263 233 N CA -0.667 52.379 53.050 -0.007 0.000 0.959 233 N CB 0.169 38.625 38.487 -0.051 0.000 1.204 233 N HN 0.111 nan 8.380 nan 0.000 0.550 234 L N 0.638 121.842 121.223 -0.031 0.000 2.262 234 L HA 0.377 4.723 4.340 0.009 0.000 0.288 234 L C -0.426 176.416 176.870 -0.047 0.000 1.035 234 L CA -0.161 54.663 54.840 -0.026 0.000 0.820 234 L CB 0.010 42.050 42.059 -0.032 0.000 1.204 234 L HN 0.333 nan 8.230 nan 0.000 0.424 235 R N 5.732 126.207 120.500 -0.040 0.000 2.407 235 R HA 0.746 5.091 4.340 0.009 0.000 0.303 235 R C -1.210 175.074 176.300 -0.027 0.000 0.981 235 R CA -0.725 55.340 56.100 -0.058 0.000 0.905 235 R CB 1.487 31.741 30.300 -0.076 0.000 1.099 235 R HN 0.613 nan 8.270 nan 0.000 0.459 236 L N 3.271 124.497 121.223 0.005 0.000 2.354 236 L HA 0.543 4.889 4.340 0.009 0.000 0.264 236 L C -2.365 174.547 176.870 0.069 0.000 1.008 236 L CA -2.752 52.128 54.840 0.067 0.000 0.819 236 L CB 2.227 44.380 42.059 0.156 0.000 1.339 236 L HN 0.281 nan 8.230 nan 0.000 0.420 237 P HA -0.001 nan 4.420 nan 0.000 0.268 237 P C 0.229 177.618 177.300 0.149 0.000 1.208 237 P CA -0.191 62.969 63.100 0.099 0.000 0.777 237 P CB 0.696 32.490 31.700 0.156 0.000 0.875 238 K N 2.717 123.194 120.400 0.129 0.000 2.015 238 K HA -0.295 4.031 4.320 0.009 0.000 0.220 238 K C 1.616 178.324 176.600 0.179 0.000 1.055 238 K CA 1.974 58.354 56.287 0.155 0.000 0.951 238 K CB -0.248 32.318 32.500 0.110 0.000 0.725 238 K HN 0.225 nan 8.250 nan 0.000 0.449 239 K N 0.293 120.764 120.400 0.118 0.000 2.034 239 K HA -0.171 4.154 4.320 0.009 0.000 0.214 239 K C 2.247 178.906 176.600 0.098 0.000 1.051 239 K CA 1.806 58.138 56.287 0.076 0.000 0.931 239 K CB -0.729 31.783 32.500 0.020 0.000 0.715 239 K HN 0.147 nan 8.250 nan 0.000 0.446 240 V N 1.250 121.248 119.914 0.140 0.000 2.295 240 V HA -0.231 3.894 4.120 0.009 0.000 0.246 240 V C 2.204 178.382 176.094 0.140 0.000 1.049 240 V CA 1.793 64.193 62.300 0.167 0.000 1.024 240 V CB -0.670 31.293 31.823 0.234 0.000 0.648 240 V HN 0.148 nan 8.190 nan 0.000 0.447 241 F N 1.557 121.533 119.950 0.042 0.000 2.065 241 F HA -0.224 4.307 4.527 0.007 0.000 0.298 241 F C 2.427 178.247 175.800 0.034 0.000 1.112 241 F CA 2.249 60.269 58.000 0.032 0.000 1.212 241 F CB -0.402 38.619 39.000 0.034 0.000 0.975 241 F HN 0.233 nan 8.300 nan 0.000 0.476 242 E N 0.300 120.478 120.200 -0.037 0.000 2.058 242 E HA -0.233 4.123 4.350 0.009 0.000 0.194 242 E C 2.395 178.881 176.600 -0.189 0.000 0.997 242 E CA 1.163 57.469 56.400 -0.157 0.000 0.801 242 E CB -0.560 29.144 29.700 0.008 0.000 0.746 242 E HN 0.524 nan 8.360 nan 0.000 0.450 243 A N 1.562 124.325 122.820 -0.095 0.000 1.902 243 A HA -0.102 4.224 4.320 0.009 0.000 0.217 243 A C 2.405 179.917 177.584 -0.119 0.000 1.181 243 A CA 1.682 53.671 52.037 -0.080 0.000 0.623 243 A CB -0.595 18.397 19.000 -0.014 0.000 0.818 243 A HN 0.292 nan 8.150 nan 0.000 0.443 244 A N -0.580 122.157 122.820 -0.138 0.000 1.877 244 A HA 0.003 4.329 4.320 0.009 0.000 0.216 244 A C 2.236 179.701 177.584 -0.200 0.000 1.186 244 A CA 1.786 53.737 52.037 -0.142 0.000 0.620 244 A CB -0.951 17.976 19.000 -0.123 0.000 0.822 244 A HN 0.380 nan 8.150 nan 0.000 0.443 245 V N 0.347 120.044 119.914 -0.361 0.000 2.343 245 V HA -0.274 3.851 4.120 0.009 0.000 0.247 245 V C 2.549 178.376 176.094 -0.445 0.000 1.051 245 V CA 2.388 64.431 62.300 -0.428 0.000 1.036 245 V CB -0.669 30.777 31.823 -0.628 0.000 0.654 245 V HN 0.707 nan 8.190 nan 0.000 0.451 246 K N -0.078 120.118 120.400 -0.340 0.000 2.063 246 K HA -0.231 4.095 4.320 0.009 0.000 0.208 246 K C 2.451 178.924 176.600 -0.210 0.000 1.048 246 K CA 1.910 58.034 56.287 -0.271 0.000 0.928 246 K CB -0.286 32.106 32.500 -0.180 0.000 0.713 246 K HN 0.424 nan 8.250 nan 0.000 0.442 247 S N 0.281 115.887 115.700 -0.156 0.000 2.371 247 S HA -0.039 4.437 4.470 0.009 0.000 0.224 247 S C 1.903 176.467 174.600 -0.059 0.000 1.029 247 S CA 0.881 59.030 58.200 -0.086 0.000 0.978 247 S CB -0.191 62.978 63.200 -0.051 0.000 0.833 247 S HN 0.358 nan 8.310 nan 0.000 0.466 248 I N 1.057 121.584 120.570 -0.071 0.000 2.252 248 I HA -0.143 4.032 4.170 0.009 0.000 0.245 248 I C 2.612 178.723 176.117 -0.010 0.000 1.102 248 I CA 1.107 62.441 61.300 0.058 0.000 1.385 248 I CB -0.279 37.830 38.000 0.182 0.000 1.064 248 I HN 0.264 nan 8.210 nan 0.000 0.414 249 K N 1.016 121.201 120.400 -0.357 0.000 2.026 249 K HA -0.165 4.160 4.320 0.009 0.000 0.208 249 K C 2.297 178.826 176.600 -0.117 0.000 1.048 249 K CA 1.624 57.650 56.287 -0.434 0.000 0.929 249 K CB -0.301 31.770 32.500 -0.715 0.000 0.713 249 K HN 0.295 nan 8.250 nan 0.000 0.439 250 A N 1.353 124.105 122.820 -0.113 0.000 1.940 250 A HA -0.163 4.162 4.320 0.009 0.000 0.219 250 A C 2.309 179.896 177.584 0.005 0.000 1.176 250 A CA 1.976 53.986 52.037 -0.045 0.000 0.631 250 A CB -0.643 18.327 19.000 -0.051 0.000 0.814 250 A HN 0.377 nan 8.150 nan 0.000 0.446 251 A N -0.123 122.714 122.820 0.029 0.000 1.969 251 A HA 0.033 4.358 4.320 0.009 0.000 0.218 251 A C 2.067 179.681 177.584 0.049 0.000 1.169 251 A CA 1.856 53.928 52.037 0.059 0.000 0.635 251 A CB -0.526 18.539 19.000 0.109 0.000 0.810 251 A HN 1.053 nan 8.150 nan 0.000 0.445 252 S N -0.353 115.393 115.700 0.076 0.000 2.588 252 S HA 0.139 4.614 4.470 0.009 0.000 0.245 252 S C 1.185 175.897 174.600 0.187 0.000 1.021 252 S CA 0.511 58.748 58.200 0.063 0.000 1.006 252 S CB -0.317 62.888 63.200 0.010 0.000 0.830 252 S HN 0.695 nan 8.310 nan 0.000 0.468 253 S N 1.639 117.410 115.700 0.119 0.000 2.465 253 S HA -0.148 4.327 4.470 0.009 0.000 0.241 253 S C 1.696 176.356 174.600 0.100 0.000 1.000 253 S CA 1.305 59.577 58.200 0.120 0.000 0.964 253 S CB -1.390 61.842 63.200 0.053 0.000 0.763 253 S HN 0.760 nan 8.310 nan 0.000 0.512 254 T N -1.784 112.807 114.554 0.062 0.000 3.194 254 T HA 0.309 4.665 4.350 0.009 0.000 0.251 254 T C 0.138 174.842 174.700 0.006 0.000 1.132 254 T CA -0.038 62.075 62.100 0.022 0.000 1.028 254 T CB -0.205 68.658 68.868 -0.008 0.000 0.976 254 T HN 0.420 nan 8.240 nan 0.000 0.535 255 E N 0.898 121.125 120.200 0.045 0.000 2.256 255 E HA 0.538 4.894 4.350 0.009 0.000 0.267 255 E C -1.087 175.429 176.600 -0.140 0.000 0.892 255 E CA -0.826 55.518 56.400 -0.093 0.000 0.775 255 E CB 1.662 31.260 29.700 -0.170 0.000 1.207 255 E HN 0.150 nan 8.360 nan 0.000 0.420 256 K N 3.204 123.409 120.400 -0.324 0.000 2.265 256 K HA 0.403 4.728 4.320 0.009 0.000 0.267 256 K C -1.278 175.027 176.600 -0.492 0.000 0.994 256 K CA -0.506 55.654 56.287 -0.213 0.000 0.860 256 K CB 0.473 32.900 32.500 -0.122 0.000 1.099 256 K HN 0.361 nan 8.250 nan 0.000 0.448 257 F N 3.733 123.673 119.950 -0.016 0.000 2.508 257 F HA 0.406 4.938 4.527 0.009 0.000 0.325 257 F C -1.605 174.147 175.800 -0.080 0.000 1.090 257 F CA -2.294 55.596 58.000 -0.183 0.000 0.945 257 F CB 0.856 39.664 39.000 -0.319 0.000 1.156 257 F HN 0.458 nan 8.300 nan 0.000 0.463 258 P HA 0.006 nan 4.420 nan 0.000 0.271 258 P C -0.888 176.505 177.300 0.155 0.000 1.238 258 P CA -0.214 62.917 63.100 0.051 0.000 0.794 258 P CB 0.506 32.205 31.700 -0.003 0.000 0.959 259 D N 0.102 120.579 120.400 0.128 0.000 2.348 259 D HA 0.308 4.953 4.640 0.009 0.000 0.253 259 D C 1.286 177.681 176.300 0.157 0.000 1.161 259 D CA 1.030 55.122 54.000 0.154 0.000 0.876 259 D CB 0.782 41.648 40.800 0.110 0.000 1.160 259 D HN 0.667 nan 8.370 nan 0.000 0.459 260 G N 2.490 111.405 108.800 0.192 0.000 2.175 260 G HA2 -0.350 3.616 3.960 0.009 0.000 0.244 260 G HA3 -0.350 3.616 3.960 0.009 0.000 0.244 260 G C 0.747 175.740 174.900 0.155 0.000 0.982 260 G CA 0.236 45.434 45.100 0.163 0.000 0.641 260 G HN 0.514 nan 8.290 nan 0.000 0.527 261 F N 0.561 120.508 119.950 -0.006 0.000 2.113 261 F HA 0.174 4.706 4.527 0.009 0.000 0.297 261 F C 2.107 177.769 175.800 -0.231 0.000 1.103 261 F CA 1.872 59.767 58.000 -0.174 0.000 1.248 261 F CB -0.325 38.452 39.000 -0.372 0.000 0.999 261 F HN 0.229 nan 8.300 nan 0.000 0.475 262 W N 0.620 121.777 121.300 -0.239 0.000 2.961 262 W HA 0.081 4.746 4.660 0.009 0.000 0.240 262 W C 1.250 177.811 176.519 0.070 0.000 1.305 262 W CA 0.186 57.307 57.345 -0.374 0.000 1.465 262 W CB -0.421 28.900 29.460 -0.231 0.000 1.135 262 W HN 0.012 nan 8.180 nan 0.000 0.688 263 L N 0.335 121.687 121.223 0.214 0.000 2.667 263 L HA 0.339 4.685 4.340 0.009 0.000 0.232 263 L C 1.793 178.745 176.870 0.137 0.000 1.138 263 L CA 0.366 55.337 54.840 0.219 0.000 0.921 263 L CB -0.496 41.660 42.059 0.161 0.000 1.180 263 L HN 0.169 nan 8.230 nan 0.000 0.487 264 G N 0.454 109.318 108.800 0.108 0.000 2.168 264 G HA2 -0.301 3.664 3.960 0.009 0.000 0.257 264 G HA3 -0.301 3.664 3.960 0.009 0.000 0.257 264 G C 0.636 175.566 174.900 0.050 0.000 0.997 264 G CA 0.930 46.067 45.100 0.063 0.000 0.708 264 G HN 0.505 nan 8.290 nan 0.000 0.520 265 E N -0.828 119.407 120.200 0.057 0.000 2.101 265 E HA 0.144 4.500 4.350 0.009 0.000 0.194 265 E C 1.165 177.814 176.600 0.081 0.000 0.950 265 E CA -0.073 56.366 56.400 0.066 0.000 0.917 265 E CB -0.050 29.692 29.700 0.070 0.000 0.963 265 E HN 0.347 nan 8.360 nan 0.000 0.476 266 Q N 1.553 121.416 119.800 0.104 0.000 2.361 266 Q HA 0.128 4.473 4.340 0.009 0.000 0.276 266 Q C -1.001 175.107 176.000 0.179 0.000 1.022 266 Q CA 0.065 55.942 55.803 0.124 0.000 0.898 266 Q CB 0.629 29.450 28.738 0.138 0.000 1.246 266 Q HN 0.068 nan 8.270 nan 0.000 0.410 267 L N 3.918 125.212 121.223 0.118 0.000 2.379 267 L HA 0.683 5.028 4.340 0.009 0.000 0.269 267 L C -1.170 175.719 176.870 0.032 0.000 1.084 267 L CA -0.328 54.580 54.840 0.112 0.000 0.802 267 L CB 1.720 43.806 42.059 0.044 0.000 1.175 267 L HN 0.531 nan 8.230 nan 0.000 0.448 268 V N 3.973 123.875 119.914 -0.019 0.000 2.709 268 V HA 0.666 4.792 4.120 0.009 0.000 0.308 268 V C -1.039 174.830 176.094 -0.374 0.000 1.062 268 V CA -0.358 61.742 62.300 -0.333 0.000 0.901 268 V CB 1.682 33.121 31.823 -0.640 0.000 1.003 268 V HN 1.012 nan 8.190 nan 0.000 0.425 269 c N 5.167 123.428 118.600 -0.565 0.000 2.971 269 c HA 0.785 5.361 4.570 0.009 0.000 0.310 269 c C -1.082 172.657 174.090 -0.586 0.000 1.285 269 c CA -1.005 55.096 56.329 -0.381 0.000 1.593 269 c CB 1.882 44.276 42.510 -0.194 0.000 2.076 269 c HN 0.902 nan 8.230 nan 0.000 0.472 270 W N 0.442 121.744 121.300 0.003 0.000 3.083 270 W HA 0.416 5.081 4.660 0.009 0.000 0.333 270 W C -0.371 176.142 176.519 -0.010 0.000 1.217 270 W CA -0.450 56.881 57.345 -0.024 0.000 1.170 270 W CB 1.232 30.672 29.460 -0.033 0.000 1.437 270 W HN 0.766 nan 8.180 nan 0.000 0.557 271 Q N 1.532 121.463 119.800 0.218 0.000 2.333 271 Q HA 0.269 4.615 4.340 0.009 0.000 0.299 271 Q C 0.492 176.570 176.000 0.131 0.000 1.067 271 Q CA 0.243 56.119 55.803 0.123 0.000 0.943 271 Q CB 0.832 29.623 28.738 0.088 0.000 1.233 271 Q HN 0.446 nan 8.270 nan 0.000 0.401 272 A N 3.608 126.485 122.820 0.093 0.000 2.540 272 A HA 0.252 4.578 4.320 0.009 0.000 0.268 272 A C 1.172 178.817 177.584 0.101 0.000 1.061 272 A CA 0.890 52.983 52.037 0.093 0.000 0.821 272 A CB -1.306 17.732 19.000 0.062 0.000 0.970 272 A HN 1.377 nan 8.150 nan 0.000 0.524 273 G N 1.946 110.826 108.800 0.134 0.000 2.141 273 G HA2 -0.208 3.757 3.960 0.009 0.000 0.242 273 G HA3 -0.208 3.757 3.960 0.009 0.000 0.242 273 G C 0.686 175.644 174.900 0.097 0.000 0.982 273 G CA 1.056 46.235 45.100 0.132 0.000 0.662 273 G HN 2.095 nan 8.290 nan 0.000 0.527 274 T N -2.139 112.458 114.554 0.072 0.000 3.129 274 T HA 0.400 4.755 4.350 0.009 0.000 0.267 274 T C 0.838 175.426 174.700 -0.186 0.000 1.018 274 T CA 0.797 62.894 62.100 -0.004 0.000 0.903 274 T CB 0.426 69.314 68.868 0.034 0.000 1.067 274 T HN 0.370 nan 8.240 nan 0.000 0.549 275 T N 6.127 120.525 114.554 -0.259 0.000 2.822 275 T HA 0.148 4.504 4.350 0.009 0.000 0.288 275 T C -2.165 171.986 174.700 -0.914 0.000 0.991 275 T CA -0.471 61.122 62.100 -0.844 0.000 1.176 275 T CB 0.552 68.802 68.868 -1.030 0.000 0.951 275 T HN 0.263 nan 8.240 nan 0.000 0.526 276 P HA 0.130 nan 4.420 nan 0.000 0.225 276 P C 0.163 177.276 177.300 -0.312 0.000 1.813 276 P CA -0.425 62.353 63.100 -0.536 0.000 1.013 276 P CB -0.208 31.172 31.700 -0.534 0.000 1.961 277 W N 2.376 123.650 121.300 -0.043 0.000 2.325 277 W HA -0.273 4.392 4.660 0.009 0.000 0.299 277 W C 2.117 178.763 176.519 0.212 0.000 1.215 277 W CA 1.529 58.948 57.345 0.123 0.000 1.244 277 W CB -1.498 27.984 29.460 0.038 0.000 1.140 277 W HN 0.303 nan 8.180 nan 0.000 0.523 278 N N 1.804 120.768 118.700 0.440 0.000 2.258 278 N HA -0.238 4.507 4.740 0.009 0.000 0.187 278 N C 1.415 177.057 175.510 0.220 0.000 1.012 278 N CA 2.180 55.511 53.050 0.468 0.000 0.870 278 N CB -1.251 37.351 38.487 0.192 0.000 0.977 278 N HN 0.440 nan 8.380 nan 0.000 0.434 279 I N -4.469 116.102 120.570 0.001 0.000 3.251 279 I HA 0.211 4.387 4.170 0.009 0.000 0.277 279 I C -0.482 175.535 176.117 -0.168 0.000 1.268 279 I CA -0.036 61.171 61.300 -0.155 0.000 1.449 279 I CB -0.247 37.541 38.000 -0.352 0.000 1.083 279 I HN -0.168 nan 8.210 nan 0.000 0.464 280 F N 4.338 124.425 119.950 0.227 0.000 2.410 280 F HA 0.546 5.078 4.527 0.008 0.000 0.349 280 F C -2.014 173.966 175.800 0.299 0.000 1.117 280 F CA -3.086 55.096 58.000 0.303 0.000 1.104 280 F CB 0.503 39.684 39.000 0.301 0.000 1.122 280 F HN -0.121 nan 8.300 nan 0.000 0.483 281 P HA 0.185 nan 4.420 nan 0.000 0.274 281 P C -0.718 176.805 177.300 0.372 0.000 1.237 281 P CA -0.221 63.085 63.100 0.344 0.000 0.793 281 P CB 1.550 33.404 31.700 0.258 0.000 0.977 282 V N -0.522 119.533 119.914 0.235 0.000 2.743 282 V HA 0.547 4.672 4.120 0.009 0.000 0.301 282 V C 0.120 176.312 176.094 0.162 0.000 1.057 282 V CA -0.755 61.663 62.300 0.198 0.000 1.006 282 V CB 0.746 32.626 31.823 0.094 0.000 1.024 282 V HN 0.304 nan 8.190 nan 0.000 0.473 283 I N 2.622 123.279 120.570 0.145 0.000 2.406 283 I HA 0.453 4.628 4.170 0.009 0.000 0.290 283 I C -0.043 176.066 176.117 -0.014 0.000 0.999 283 I CA -0.184 61.146 61.300 0.051 0.000 1.124 283 I CB 2.045 40.058 38.000 0.021 0.000 1.289 283 I HN 0.675 nan 8.210 nan 0.000 0.441 284 S N 7.110 122.774 115.700 -0.060 0.000 2.456 284 S HA 0.586 5.062 4.470 0.009 0.000 0.316 284 S C -0.383 174.097 174.600 -0.200 0.000 1.089 284 S CA -0.582 57.519 58.200 -0.165 0.000 1.101 284 S CB 0.880 63.980 63.200 -0.167 0.000 0.995 284 S HN 0.346 nan 8.310 nan 0.000 0.468 285 L N 4.042 125.071 121.223 -0.324 0.000 2.287 285 L HA 0.477 4.822 4.340 0.009 0.000 0.287 285 L C -1.185 175.395 176.870 -0.482 0.000 1.022 285 L CA -0.760 53.880 54.840 -0.332 0.000 0.814 285 L CB 0.533 42.386 42.059 -0.345 0.000 1.217 285 L HN 0.591 nan 8.230 nan 0.000 0.420 286 Y N 4.034 124.055 120.300 -0.465 0.000 2.327 286 Y HA 0.493 5.048 4.550 0.009 0.000 0.336 286 Y C 0.116 175.701 175.900 -0.525 0.000 1.035 286 Y CA -0.341 57.441 58.100 -0.529 0.000 1.165 286 Y CB 1.110 39.306 38.460 -0.440 0.000 1.181 286 Y HN 0.370 nan 8.280 nan 0.000 0.494 287 L N 4.184 124.999 121.223 -0.680 0.000 2.334 287 L HA 0.482 4.827 4.340 0.009 0.000 0.273 287 L C 0.116 176.756 176.870 -0.383 0.000 1.013 287 L CA -1.084 53.401 54.840 -0.592 0.000 0.816 287 L CB 1.693 43.233 42.059 -0.866 0.000 1.278 287 L HN 0.617 nan 8.230 nan 0.000 0.431 288 M N 1.421 120.952 119.600 -0.116 0.000 2.251 288 M HA 0.157 4.642 4.480 0.009 0.000 0.343 288 M C 0.506 176.898 176.300 0.153 0.000 1.245 288 M CA 0.460 55.779 55.300 0.032 0.000 1.061 288 M CB 0.660 33.302 32.600 0.071 0.000 1.723 288 M HN 0.744 nan 8.290 nan 0.000 0.449 289 G N 3.199 112.139 108.800 0.234 0.000 2.531 289 G HA2 0.248 4.213 3.960 0.009 0.000 0.281 289 G HA3 0.248 4.213 3.960 0.009 0.000 0.281 289 G C -0.010 175.062 174.900 0.286 0.000 1.382 289 G CA -0.362 44.972 45.100 0.390 0.000 1.045 289 G HN 0.882 nan 8.290 nan 0.000 0.533 290 E N -1.645 118.720 120.200 0.275 0.000 2.318 290 E HA 0.091 4.446 4.350 0.009 0.000 0.193 290 E C 0.944 177.620 176.600 0.126 0.000 0.998 290 E CA 0.190 56.693 56.400 0.172 0.000 0.859 290 E CB 0.529 30.306 29.700 0.127 0.000 0.812 290 E HN 0.303 nan 8.360 nan 0.000 0.492 291 V N -1.681 118.320 119.914 0.145 0.000 3.103 291 V HA 0.393 4.518 4.120 0.009 0.000 0.318 291 V C 0.200 176.358 176.094 0.107 0.000 1.114 291 V CA -1.098 61.267 62.300 0.108 0.000 1.020 291 V CB 1.589 33.472 31.823 0.102 0.000 1.085 291 V HN -0.180 nan 8.190 nan 0.000 0.446 292 T N 3.337 117.939 114.554 0.081 0.000 2.934 292 T HA 0.114 4.469 4.350 0.009 0.000 0.306 292 T C 0.718 175.466 174.700 0.080 0.000 1.042 292 T CA 1.030 63.173 62.100 0.072 0.000 1.145 292 T CB -0.487 68.413 68.868 0.053 0.000 0.982 292 T HN 1.009 nan 8.240 nan 0.000 0.544 293 N N 0.986 119.732 118.700 0.076 0.000 2.681 293 N HA -0.160 4.585 4.740 0.009 0.000 0.250 293 N C -0.168 175.406 175.510 0.106 0.000 1.133 293 N CA 0.905 54.002 53.050 0.078 0.000 0.732 293 N CB -0.561 37.963 38.487 0.062 0.000 1.107 293 N HN 0.740 nan 8.380 nan 0.000 0.559 294 Q N 0.796 120.677 119.800 0.135 0.000 2.340 294 Q HA 0.566 4.911 4.340 0.009 0.000 0.268 294 Q C -0.522 175.611 176.000 0.222 0.000 1.031 294 Q CA -0.270 55.646 55.803 0.188 0.000 0.804 294 Q CB 1.901 30.768 28.738 0.214 0.000 1.286 294 Q HN 0.292 nan 8.270 nan 0.000 0.448 295 S N 2.619 118.468 115.700 0.248 0.000 2.732 295 S HA 0.904 5.379 4.470 0.009 0.000 0.293 295 S C -0.732 174.037 174.600 0.282 0.000 1.159 295 S CA -0.640 57.685 58.200 0.208 0.000 0.847 295 S CB 1.407 64.665 63.200 0.096 0.000 1.169 295 S HN 0.594 nan 8.310 nan 0.000 0.501 296 F N -1.397 118.548 119.950 -0.009 0.000 2.662 296 F HA 0.859 5.391 4.527 0.010 0.000 0.312 296 F C -0.874 174.655 175.800 -0.453 0.000 1.113 296 F CA -1.218 56.629 58.000 -0.255 0.000 0.951 296 F CB 1.345 40.035 39.000 -0.518 0.000 1.344 296 F HN 0.973 nan 8.300 nan 0.000 0.462 297 R N 2.461 122.632 120.500 -0.548 0.000 2.807 297 R HA 0.861 5.206 4.340 0.009 0.000 0.276 297 R C -1.512 174.480 176.300 -0.513 0.000 0.979 297 R CA -0.952 54.598 56.100 -0.917 0.000 0.928 297 R CB 2.551 31.844 30.300 -1.679 0.000 1.191 297 R HN 1.001 nan 8.270 nan 0.000 0.471 298 I N -0.593 119.637 120.570 -0.567 0.000 2.433 298 I HA 0.480 4.655 4.170 0.009 0.000 0.292 298 I C -1.021 174.927 176.117 -0.282 0.000 1.001 298 I CA -0.763 60.268 61.300 -0.448 0.000 1.119 298 I CB 2.460 39.967 38.000 -0.822 0.000 1.289 298 I HN 0.497 nan 8.210 nan 0.000 0.438 299 T N 7.038 121.566 114.554 -0.044 0.000 2.771 299 T HA 0.554 4.909 4.350 0.009 0.000 0.281 299 T C -0.032 174.771 174.700 0.171 0.000 0.982 299 T CA -0.378 61.731 62.100 0.014 0.000 0.978 299 T CB 1.318 70.184 68.868 -0.003 0.000 0.930 299 T HN 0.332 nan 8.240 nan 0.000 0.447 300 I N 4.032 124.682 120.570 0.132 0.000 2.359 300 I HA 0.393 4.569 4.170 0.009 0.000 0.294 300 I C 0.202 176.398 176.117 0.131 0.000 0.987 300 I CA -0.801 60.603 61.300 0.174 0.000 1.225 300 I CB 1.041 39.163 38.000 0.203 0.000 1.366 300 I HN 0.478 nan 8.210 nan 0.000 0.466 301 L N 7.591 128.829 121.223 0.024 0.000 2.399 301 L HA 0.366 4.711 4.340 0.009 0.000 0.265 301 L C -1.039 175.699 176.870 -0.220 0.000 1.089 301 L CA -1.465 53.329 54.840 -0.076 0.000 0.802 301 L CB 1.120 43.066 42.059 -0.188 0.000 1.180 301 L HN 0.346 nan 8.230 nan 0.000 0.454 302 P HA -0.191 nan 4.420 nan 0.000 0.219 302 P C 0.840 177.820 177.300 -0.534 0.000 1.146 302 P CA 1.170 63.764 63.100 -0.844 0.000 0.808 302 P CB 0.292 31.890 31.700 -0.170 0.000 0.779 303 Q N -0.314 119.196 119.800 -0.483 0.000 2.364 303 Q HA -0.130 4.215 4.340 0.009 0.000 0.209 303 Q C 2.319 178.184 176.000 -0.226 0.000 0.977 303 Q CA 1.392 56.862 55.803 -0.554 0.000 0.885 303 Q CB -0.574 27.700 28.738 -0.773 0.000 0.941 303 Q HN 0.477 nan 8.270 nan 0.000 0.464 304 Q N -1.508 118.167 119.800 -0.209 0.000 2.259 304 Q HA -0.030 4.315 4.340 0.009 0.000 0.201 304 Q C 0.743 176.770 176.000 0.046 0.000 0.938 304 Q CA 0.707 56.478 55.803 -0.053 0.000 0.872 304 Q CB 0.307 29.045 28.738 -0.001 0.000 0.971 304 Q HN 0.667 nan 8.270 nan 0.000 0.494 305 Y N -1.632 118.690 120.300 0.037 0.000 2.493 305 Y HA 0.419 4.975 4.550 0.010 0.000 0.275 305 Y C -0.027 175.893 175.900 0.033 0.000 1.183 305 Y CA -0.277 57.821 58.100 -0.003 0.000 1.258 305 Y CB 0.033 38.467 38.460 -0.043 0.000 1.108 305 Y HN -0.171 nan 8.280 nan 0.000 0.521 306 L N 2.888 124.159 121.223 0.079 0.000 2.408 306 L HA 0.418 4.763 4.340 0.009 0.000 0.257 306 L C -0.093 176.962 176.870 0.308 0.000 1.053 306 L CA -0.612 54.331 54.840 0.173 0.000 0.922 306 L CB 1.050 43.069 42.059 -0.067 0.000 1.261 306 L HN 0.124 nan 8.230 nan 0.000 0.458 307 R N 5.302 125.970 120.500 0.280 0.000 2.351 307 R HA 0.203 4.548 4.340 0.009 0.000 0.318 307 R C -2.169 174.312 176.300 0.303 0.000 1.055 307 R CA -1.220 55.031 56.100 0.252 0.000 0.968 307 R CB 0.726 31.118 30.300 0.154 0.000 0.974 307 R HN 0.196 nan 8.270 nan 0.000 0.439 308 P HA -0.005 nan 4.420 nan 0.000 0.267 308 P C -0.949 176.345 177.300 -0.011 0.000 1.209 308 P CA 0.077 63.205 63.100 0.047 0.000 0.763 308 P CB 1.131 32.860 31.700 0.048 0.000 0.816 309 V N 3.159 123.027 119.914 -0.077 0.000 2.876 309 V HA 0.246 4.372 4.120 0.009 0.000 0.312 309 V C 0.430 176.479 176.094 -0.075 0.000 1.085 309 V CA -0.941 61.335 62.300 -0.040 0.000 0.945 309 V CB 2.195 34.021 31.823 0.006 0.000 1.017 309 V HN 0.438 nan 8.190 nan 0.000 0.428 310 E N 2.161 122.330 120.200 -0.051 0.000 2.413 310 E HA 0.039 4.395 4.350 0.009 0.000 0.263 310 E C -0.358 176.214 176.600 -0.048 0.000 1.015 310 E CA 0.069 56.438 56.400 -0.051 0.000 0.916 310 E CB 0.672 30.350 29.700 -0.036 0.000 0.947 310 E HN 0.664 nan 8.360 nan 0.000 0.440 311 D N 2.450 122.819 120.400 -0.051 0.000 2.371 311 D HA -0.026 4.619 4.640 0.009 0.000 0.256 311 D C 1.102 177.382 176.300 -0.033 0.000 1.193 311 D CA -0.134 53.838 54.000 -0.046 0.000 0.881 311 D CB 1.093 41.865 40.800 -0.047 0.000 1.143 311 D HN 0.052 nan 8.370 nan 0.000 0.473 312 V N 4.110 124.007 119.914 -0.028 0.000 2.453 312 V HA -0.237 3.888 4.120 0.009 0.000 0.252 312 V C 1.575 177.657 176.094 -0.020 0.000 1.068 312 V CA 2.295 64.583 62.300 -0.020 0.000 1.070 312 V CB -0.759 31.054 31.823 -0.016 0.000 0.664 312 V HN 0.687 nan 8.190 nan 0.000 0.461 313 A N -0.929 121.878 122.820 -0.023 0.000 3.259 313 A HA 0.282 4.608 4.320 0.009 0.000 0.203 313 A C 1.038 178.610 177.584 -0.020 0.000 2.011 313 A CA 0.440 52.465 52.037 -0.020 0.000 1.833 313 A CB -0.477 18.511 19.000 -0.021 0.000 1.287 313 A HN 0.286 nan 8.150 nan 0.000 0.371 314 T N 2.832 117.373 114.554 -0.020 0.000 3.162 314 T HA 0.295 4.650 4.350 0.009 0.000 0.264 314 T C 0.396 175.084 174.700 -0.020 0.000 0.959 314 T CA 0.614 62.703 62.100 -0.018 0.000 1.118 314 T CB -0.970 67.888 68.868 -0.016 0.000 0.979 314 T HN 0.620 nan 8.240 nan 0.000 0.679 315 S N 3.155 118.843 115.700 -0.020 0.000 2.671 315 S HA 0.039 4.514 4.470 0.009 0.000 0.331 315 S C 0.746 175.336 174.600 -0.016 0.000 1.182 315 S CA -0.449 57.737 58.200 -0.022 0.000 1.276 315 S CB 0.410 63.597 63.200 -0.021 0.000 1.360 315 S HN 0.857 nan 8.310 nan 0.000 0.563 316 Q N 1.750 121.540 119.800 -0.015 0.000 2.485 316 Q HA 0.094 4.439 4.340 0.009 0.000 0.228 316 Q C -0.668 175.334 176.000 0.002 0.000 0.763 316 Q CA -0.137 55.663 55.803 -0.005 0.000 0.959 316 Q CB 0.560 29.297 28.738 -0.003 0.000 1.314 316 Q HN 0.683 nan 8.270 nan 0.000 0.508 317 D N 1.546 121.944 120.400 -0.004 0.000 2.423 317 D HA 0.171 4.816 4.640 0.009 0.000 0.255 317 D C -0.856 175.443 176.300 -0.003 0.000 1.174 317 D CA -0.045 53.964 54.000 0.015 0.000 1.008 317 D CB 0.799 41.604 40.800 0.008 0.000 1.101 317 D HN 0.125 nan 8.370 nan 0.000 0.516 318 D N 0.291 120.717 120.400 0.043 0.000 2.313 318 D HA 0.241 4.886 4.640 0.009 0.000 0.239 318 D C -0.445 175.784 176.300 -0.119 0.000 1.142 318 D CA -0.099 53.876 54.000 -0.042 0.000 0.847 318 D CB 0.551 41.437 40.800 0.143 0.000 1.082 318 D HN 0.149 nan 8.370 nan 0.000 0.480 319 c N 2.908 121.295 118.600 -0.354 0.000 2.435 319 c HA 0.687 5.263 4.570 0.009 0.000 0.333 319 c C -0.595 173.225 174.090 -0.450 0.000 1.202 319 c CA -0.745 55.437 56.329 -0.245 0.000 1.830 319 c CB 0.020 42.451 42.510 -0.131 0.000 2.326 319 c HN 0.532 nan 8.230 nan 0.000 0.507 320 Y N -0.259 120.106 120.300 0.107 0.000 2.625 320 Y HA 0.586 5.141 4.550 0.008 0.000 0.338 320 Y C -0.137 175.890 175.900 0.212 0.000 1.123 320 Y CA -1.102 57.100 58.100 0.170 0.000 1.046 320 Y CB 1.184 39.782 38.460 0.228 0.000 1.299 320 Y HN 0.438 nan 8.280 nan 0.000 0.464 321 K N 0.944 121.567 120.400 0.373 0.000 2.316 321 K HA 0.386 4.711 4.320 0.009 0.000 0.251 321 K C -1.497 175.259 176.600 0.261 0.000 0.934 321 K CA -0.954 55.504 56.287 0.285 0.000 0.802 321 K CB 2.004 34.601 32.500 0.162 0.000 1.171 321 K HN 0.510 nan 8.250 nan 0.000 0.426 322 F N 2.258 122.117 119.950 -0.151 0.000 2.557 322 F HA 0.045 4.576 4.527 0.008 0.000 0.384 322 F C 0.683 176.455 175.800 -0.047 0.000 1.057 322 F CA -0.377 57.465 58.000 -0.263 0.000 1.169 322 F CB 0.332 38.861 39.000 -0.784 0.000 1.070 322 F HN 0.656 nan 8.300 nan 0.000 0.554 323 A N 7.646 130.367 122.820 -0.165 0.000 2.411 323 A HA 0.356 4.681 4.320 0.009 0.000 0.251 323 A C 0.260 177.662 177.584 -0.304 0.000 1.317 323 A CA -0.142 51.807 52.037 -0.147 0.000 0.904 323 A CB -1.009 18.000 19.000 0.015 0.000 0.993 323 A HN 0.593 nan 8.150 nan 0.000 0.504 324 I N 1.281 121.417 120.570 -0.723 0.000 2.418 324 I HA 0.354 4.529 4.170 0.009 0.000 0.287 324 I C -0.097 175.880 176.117 -0.234 0.000 1.008 324 I CA -0.336 60.642 61.300 -0.536 0.000 1.104 324 I CB 2.121 39.658 38.000 -0.771 0.000 1.264 324 I HN 0.273 nan 8.210 nan 0.000 0.438 325 S N 4.340 119.969 115.700 -0.119 0.000 2.661 325 S HA 0.498 4.973 4.470 0.009 0.000 0.285 325 S C -0.862 173.389 174.600 -0.581 0.000 1.138 325 S CA -0.908 57.118 58.200 -0.291 0.000 0.855 325 S CB 2.048 65.125 63.200 -0.205 0.000 1.136 325 S HN 0.639 nan 8.310 nan 0.000 0.484 326 Q N 0.507 119.709 119.800 -0.997 0.000 2.293 326 Q HA 0.580 4.925 4.340 0.009 0.000 0.251 326 Q C -0.666 175.145 176.000 -0.316 0.000 0.930 326 Q CA -0.289 55.060 55.803 -0.757 0.000 0.893 326 Q CB 1.089 29.332 28.738 -0.826 0.000 1.215 326 Q HN 0.756 nan 8.270 nan 0.000 0.425 327 S N 1.021 116.612 115.700 -0.182 0.000 2.568 327 S HA 0.447 4.922 4.470 0.009 0.000 0.293 327 S C -0.166 174.380 174.600 -0.089 0.000 1.089 327 S CA -0.168 57.960 58.200 -0.120 0.000 0.945 327 S CB 1.630 64.768 63.200 -0.104 0.000 1.077 327 S HN 0.730 nan 8.310 nan 0.000 0.485 328 S N 0.588 116.233 115.700 -0.091 0.000 2.603 328 S HA 0.146 4.621 4.470 0.009 0.000 0.232 328 S C 0.654 175.163 174.600 -0.151 0.000 1.016 328 S CA 0.383 58.529 58.200 -0.089 0.000 0.976 328 S CB -0.100 63.068 63.200 -0.054 0.000 0.921 328 S HN 0.891 nan 8.310 nan 0.000 0.516 329 T N -1.391 113.067 114.554 -0.160 0.000 3.331 329 T HA 0.627 4.982 4.350 0.009 0.000 0.282 329 T C 0.807 175.369 174.700 -0.231 0.000 1.010 329 T CA 0.031 62.013 62.100 -0.197 0.000 0.928 329 T CB -0.045 68.728 68.868 -0.158 0.000 1.154 329 T HN 1.288 nan 8.240 nan 0.000 0.516 330 G N 1.069 109.730 108.800 -0.230 0.000 2.712 330 G HA2 -0.056 3.909 3.960 0.009 0.000 0.683 330 G HA3 -0.056 3.909 3.960 0.009 0.000 0.683 330 G C -0.410 174.424 174.900 -0.110 0.000 1.320 330 G CA -0.696 44.296 45.100 -0.180 0.000 0.847 330 G HN 0.494 nan 8.290 nan 0.000 0.553 331 T N 0.025 114.544 114.554 -0.058 0.000 2.916 331 T HA 0.457 4.813 4.350 0.009 0.000 0.303 331 T C 0.454 175.120 174.700 -0.056 0.000 1.025 331 T CA 0.325 62.405 62.100 -0.033 0.000 1.142 331 T CB 1.169 70.039 68.868 0.003 0.000 0.947 331 T HN 1.169 nan 8.240 nan 0.000 0.544 332 V N 5.128 125.015 119.914 -0.046 0.000 2.409 332 V HA 0.310 4.435 4.120 0.009 0.000 0.290 332 V C -0.020 176.071 176.094 -0.005 0.000 1.017 332 V CA -0.688 61.590 62.300 -0.037 0.000 0.841 332 V CB 1.454 33.247 31.823 -0.049 0.000 1.003 332 V HN 0.893 nan 8.190 nan 0.000 0.426 333 M N 4.575 124.189 119.600 0.023 0.000 2.497 333 M HA 0.376 4.861 4.480 0.009 0.000 0.336 333 M C 0.980 177.325 176.300 0.076 0.000 1.378 333 M CA 0.168 55.496 55.300 0.047 0.000 1.375 333 M CB 0.520 33.160 32.600 0.066 0.000 1.337 333 M HN 0.806 nan 8.290 nan 0.000 0.461 334 G N 1.018 109.855 108.800 0.061 0.000 2.508 334 G HA2 0.480 4.445 3.960 0.009 0.000 0.278 334 G HA3 0.480 4.445 3.960 0.009 0.000 0.278 334 G C 0.880 175.838 174.900 0.097 0.000 1.389 334 G CA -0.016 45.127 45.100 0.072 0.000 1.050 334 G HN 0.728 nan 8.290 nan 0.000 0.522 335 A N -1.025 121.857 122.820 0.103 0.000 1.917 335 A HA -0.088 4.238 4.320 0.009 0.000 0.219 335 A C 2.642 180.303 177.584 0.128 0.000 1.182 335 A CA 3.243 55.355 52.037 0.125 0.000 0.633 335 A CB -1.119 18.006 19.000 0.209 0.000 0.819 335 A HN 1.399 nan 8.150 nan 0.000 0.448 336 V N -2.081 117.904 119.914 0.119 0.000 2.469 336 V HA -0.216 3.909 4.120 0.009 0.000 0.251 336 V C 2.051 178.222 176.094 0.128 0.000 1.064 336 V CA 1.946 64.313 62.300 0.112 0.000 1.066 336 V CB -0.865 31.017 31.823 0.099 0.000 0.667 336 V HN 0.435 nan 8.190 nan 0.000 0.461 337 I N -0.386 120.273 120.570 0.148 0.000 2.400 337 I HA 0.005 4.180 4.170 0.009 0.000 0.248 337 I C 2.609 178.924 176.117 0.331 0.000 1.109 337 I CA 1.576 63.005 61.300 0.215 0.000 1.425 337 I CB -0.825 37.265 38.000 0.149 0.000 1.094 337 I HN 0.330 nan 8.210 nan 0.000 0.425 338 M N 0.115 119.861 119.600 0.243 0.000 2.229 338 M HA -0.161 4.324 4.480 0.009 0.000 0.264 338 M C 1.979 178.391 176.300 0.187 0.000 1.063 338 M CA 1.362 56.814 55.300 0.252 0.000 1.114 338 M CB -0.417 32.257 32.600 0.123 0.000 1.387 338 M HN 0.182 nan 8.290 nan 0.000 0.420 339 E N 0.293 120.551 120.200 0.096 0.000 2.160 339 E HA -0.162 4.194 4.350 0.009 0.000 0.195 339 E C 1.992 178.544 176.600 -0.080 0.000 0.991 339 E CA 1.140 57.547 56.400 0.013 0.000 0.810 339 E CB -0.278 29.444 29.700 0.037 0.000 0.742 339 E HN 0.627 nan 8.360 nan 0.000 0.466 340 G N -0.396 108.281 108.800 -0.205 0.000 2.744 340 G HA2 0.011 3.977 3.960 0.009 0.000 0.211 340 G HA3 0.011 3.977 3.960 0.009 0.000 0.211 340 G C 0.091 174.363 174.900 -1.047 0.000 1.143 340 G CA 0.224 44.904 45.100 -0.700 0.000 0.788 340 G HN 0.010 nan 8.290 nan 0.000 0.534 341 F N -2.939 117.062 119.950 0.085 0.000 2.692 341 F HA 0.503 5.035 4.527 0.009 0.000 0.320 341 F C -1.030 174.837 175.800 0.111 0.000 1.123 341 F CA -2.096 55.969 58.000 0.109 0.000 0.961 341 F CB 1.112 40.210 39.000 0.163 0.000 1.383 341 F HN -0.146 nan 8.300 nan 0.000 0.483 342 Y N 1.925 122.309 120.300 0.139 0.000 2.353 342 Y HA 0.673 5.228 4.550 0.009 0.000 0.340 342 Y C -1.037 174.743 175.900 -0.201 0.000 0.972 342 Y CA -1.491 56.589 58.100 -0.032 0.000 1.157 342 Y CB 0.782 39.217 38.460 -0.043 0.000 1.157 342 Y HN 0.316 nan 8.280 nan 0.000 0.495 343 V N 7.376 126.962 119.914 -0.547 0.000 2.370 343 V HA 0.358 4.483 4.120 0.009 0.000 0.283 343 V C -0.548 174.955 176.094 -0.984 0.000 1.023 343 V CA -1.005 60.776 62.300 -0.864 0.000 0.857 343 V CB 1.264 32.633 31.823 -0.757 0.000 0.985 343 V HN 0.537 nan 8.190 nan 0.000 0.443 344 V N 5.634 124.913 119.914 -1.059 0.000 2.350 344 V HA 0.394 4.519 4.120 0.009 0.000 0.276 344 V C -0.345 175.229 176.094 -0.866 0.000 1.028 344 V CA -0.273 61.535 62.300 -0.818 0.000 0.860 344 V CB 0.906 32.382 31.823 -0.579 0.000 0.990 344 V HN 0.711 nan 8.190 nan 0.000 0.453 345 F N 2.875 122.304 119.950 -0.867 0.000 2.451 345 F HA 0.271 4.803 4.527 0.008 0.000 0.356 345 F C 0.858 176.280 175.800 -0.630 0.000 1.178 345 F CA -0.408 57.017 58.000 -0.959 0.000 1.210 345 F CB 0.410 38.289 39.000 -1.869 0.000 1.504 345 F HN 0.430 nan 8.300 nan 0.000 0.598 346 D N 2.910 123.182 120.400 -0.213 0.000 2.558 346 D HA 0.094 4.739 4.640 0.009 0.000 0.221 346 D C 1.456 177.781 176.300 0.042 0.000 1.143 346 D CA 0.110 54.072 54.000 -0.064 0.000 1.010 346 D CB 0.206 40.995 40.800 -0.018 0.000 1.068 346 D HN 0.431 nan 8.370 nan 0.000 0.511 347 R N 1.421 121.978 120.500 0.094 0.000 2.091 347 R HA -0.140 4.205 4.340 0.009 0.000 0.238 347 R C 2.123 178.541 176.300 0.197 0.000 1.136 347 R CA 1.527 57.774 56.100 0.245 0.000 0.959 347 R CB -0.093 30.381 30.300 0.289 0.000 0.856 347 R HN 0.346 nan 8.270 nan 0.000 0.437 348 A N 1.138 124.043 122.820 0.141 0.000 1.940 348 A HA -0.160 4.166 4.320 0.009 0.000 0.219 348 A C 1.684 179.306 177.584 0.063 0.000 1.176 348 A CA 1.355 53.454 52.037 0.104 0.000 0.631 348 A CB -0.193 18.857 19.000 0.083 0.000 0.814 348 A HN 0.245 nan 8.150 nan 0.000 0.446 349 R N -1.086 119.435 120.500 0.035 0.000 2.546 349 R HA 0.190 4.535 4.340 0.009 0.000 0.320 349 R C -0.618 175.694 176.300 0.019 0.000 1.021 349 R CA -0.123 55.975 56.100 -0.003 0.000 1.088 349 R CB 0.174 30.427 30.300 -0.079 0.000 1.278 349 R HN 0.438 nan 8.270 nan 0.000 0.557 350 K N 1.828 122.274 120.400 0.076 0.000 3.451 350 K HA -0.261 4.065 4.320 0.009 0.000 0.273 350 K C -0.640 176.023 176.600 0.106 0.000 0.944 350 K CA 0.970 57.323 56.287 0.109 0.000 0.734 350 K CB -1.352 31.191 32.500 0.071 0.000 1.437 350 K HN 0.495 nan 8.250 nan 0.000 0.454 351 R N -0.731 119.832 120.500 0.106 0.000 2.692 351 R HA 0.669 5.014 4.340 0.009 0.000 0.269 351 R C -1.170 175.184 176.300 0.091 0.000 1.030 351 R CA -1.167 55.010 56.100 0.128 0.000 0.882 351 R CB 1.321 31.684 30.300 0.105 0.000 1.250 351 R HN 0.085 nan 8.270 nan 0.000 0.465 352 I N 1.202 121.813 120.570 0.067 0.000 2.436 352 I HA 0.461 4.637 4.170 0.009 0.000 0.289 352 I C 0.024 175.962 176.117 -0.298 0.000 1.010 352 I CA -0.887 60.251 61.300 -0.270 0.000 1.098 352 I CB 2.280 40.049 38.000 -0.385 0.000 1.266 352 I HN 0.876 nan 8.210 nan 0.000 0.434 353 G N 5.331 113.708 108.800 -0.705 0.000 2.389 353 G HA2 0.723 4.688 3.960 0.009 0.000 0.328 353 G HA3 0.723 4.688 3.960 0.009 0.000 0.328 353 G C -1.305 173.009 174.900 -0.976 0.000 1.133 353 G CA -0.236 44.209 45.100 -1.091 0.000 0.891 353 G HN 0.332 nan 8.290 nan 0.000 0.485 354 F N 0.410 120.011 119.950 -0.582 0.000 2.540 354 F HA 0.742 5.275 4.527 0.009 0.000 0.317 354 F C 0.397 176.041 175.800 -0.260 0.000 1.104 354 F CA -0.563 57.219 58.000 -0.363 0.000 0.913 354 F CB 2.775 41.613 39.000 -0.269 0.000 1.170 354 F HN 0.717 nan 8.300 nan 0.000 0.450 355 A N 1.496 124.360 122.820 0.072 0.000 2.572 355 A HA 0.722 5.047 4.320 0.009 0.000 0.295 355 A C -1.429 176.364 177.584 0.348 0.000 1.072 355 A CA -0.834 51.286 52.037 0.137 0.000 0.691 355 A CB 1.101 20.013 19.000 -0.147 0.000 1.291 355 A HN 0.462 nan 8.150 nan 0.000 0.404 356 V N 1.786 121.889 119.914 0.315 0.000 2.599 356 V HA 0.233 4.359 4.120 0.009 0.000 0.300 356 V C 1.238 177.410 176.094 0.129 0.000 1.034 356 V CA 0.577 62.984 62.300 0.178 0.000 1.115 356 V CB 1.104 32.925 31.823 -0.002 0.000 0.934 356 V HN 0.955 nan 8.190 nan 0.000 0.485 357 S N 4.056 119.786 115.700 0.050 0.000 2.580 357 S HA 0.415 4.890 4.470 0.009 0.000 0.274 357 S C 1.319 175.975 174.600 0.094 0.000 1.329 357 S CA -0.098 58.156 58.200 0.091 0.000 1.036 357 S CB 1.399 64.634 63.200 0.059 0.000 0.919 357 S HN 0.977 nan 8.310 nan 0.000 0.515 358 A N 2.600 125.468 122.820 0.081 0.000 2.067 358 A HA -0.038 4.287 4.320 0.009 0.000 0.219 358 A C 1.828 179.497 177.584 0.142 0.000 1.158 358 A CA 1.311 53.409 52.037 0.102 0.000 0.661 358 A CB -1.131 17.877 19.000 0.013 0.000 0.801 358 A HN 1.256 nan 8.150 nan 0.000 0.452 359 c N 0.175 118.817 118.600 0.071 0.000 2.470 359 c HA 0.429 5.004 4.570 0.009 0.000 0.311 359 c C 0.711 174.729 174.090 -0.120 0.000 1.387 359 c CA -0.759 55.550 56.329 -0.034 0.000 1.783 359 c CB -2.281 40.209 42.510 -0.034 0.000 2.416 359 c HN 0.616 nan 8.230 nan 0.000 0.558 360 H N -0.357 118.579 119.070 -0.223 0.000 2.790 360 H HA 0.383 4.944 4.556 0.009 0.000 0.358 360 H C 0.030 175.071 175.328 -0.478 0.000 1.103 360 H CA -0.050 55.810 56.048 -0.314 0.000 1.426 360 H CB 0.810 30.401 29.762 -0.285 0.000 1.424 360 H HN 0.254 nan 8.280 nan 0.000 0.599 361 V N 4.255 123.898 119.914 -0.453 0.000 2.715 361 V HA 0.065 4.190 4.120 0.009 0.000 0.299 361 V C 0.050 175.801 176.094 -0.571 0.000 1.054 361 V CA -0.215 61.773 62.300 -0.521 0.000 1.077 361 V CB 0.281 31.903 31.823 -0.335 0.000 0.972 361 V HN 0.840 nan 8.190 nan 0.000 0.484 362 H N 3.988 122.871 119.070 -0.311 0.000 2.496 362 H HA 0.570 5.131 4.556 0.009 0.000 0.342 362 H C -0.715 174.448 175.328 -0.276 0.000 1.170 362 H CA -0.477 55.417 56.048 -0.256 0.000 1.274 362 H CB 1.776 31.410 29.762 -0.214 0.000 1.538 362 H HN 0.858 nan 8.280 nan 0.000 0.542 363 D N -0.649 119.703 120.400 -0.080 0.000 2.661 363 D HA 0.164 4.810 4.640 0.009 0.000 0.228 363 D C 0.519 176.769 176.300 -0.083 0.000 1.183 363 D CA -0.478 53.406 54.000 -0.192 0.000 0.844 363 D CB 1.937 42.545 40.800 -0.320 0.000 1.555 363 D HN 0.495 nan 8.370 nan 0.000 0.453 364 E N 0.988 121.182 120.200 -0.009 0.000 2.008 364 E HA -0.056 4.299 4.350 0.009 0.000 0.191 364 E C 1.301 177.990 176.600 0.148 0.000 0.986 364 E CA 1.020 57.483 56.400 0.106 0.000 0.807 364 E CB -0.085 29.746 29.700 0.218 0.000 0.766 364 E HN 0.637 nan 8.360 nan 0.000 0.450 365 F N -0.167 119.793 119.950 0.017 0.000 2.693 365 F HA 0.412 4.944 4.527 0.009 0.000 0.303 365 F C 0.480 176.296 175.800 0.027 0.000 1.097 365 F CA -0.548 57.466 58.000 0.023 0.000 1.330 365 F CB 0.410 39.428 39.000 0.029 0.000 1.067 365 F HN -0.316 nan 8.300 nan 0.000 0.565 366 R N -0.310 119.950 120.500 -0.399 0.000 2.799 366 R HA 0.635 4.980 4.340 0.009 0.000 0.270 366 R C -1.254 174.943 176.300 -0.173 0.000 1.010 366 R CA -0.883 55.029 56.100 -0.314 0.000 0.916 366 R CB 1.939 31.931 30.300 -0.513 0.000 1.228 366 R HN 0.055 nan 8.270 nan 0.000 0.469 367 T N -0.314 114.182 114.554 -0.098 0.000 3.041 367 T HA 0.572 4.927 4.350 0.009 0.000 0.321 367 T C -1.128 173.554 174.700 -0.031 0.000 1.184 367 T CA -0.430 61.647 62.100 -0.038 0.000 1.050 367 T CB 1.403 70.278 68.868 0.012 0.000 1.159 367 T HN 0.712 nan 8.240 nan 0.000 0.469 368 A N 2.651 125.448 122.820 -0.040 0.000 2.466 368 A HA 0.784 5.110 4.320 0.009 0.000 0.238 368 A C 0.612 178.214 177.584 0.030 0.000 1.074 368 A CA 0.303 52.325 52.037 -0.025 0.000 0.774 368 A CB -0.314 18.580 19.000 -0.177 0.000 1.015 368 A HN 1.779 nan 8.150 nan 0.000 0.498 369 A N 0.328 123.245 122.820 0.162 0.000 2.601 369 A HA 0.624 4.950 4.320 0.009 0.000 0.291 369 A C -1.331 176.370 177.584 0.196 0.000 1.075 369 A CA -0.358 51.775 52.037 0.160 0.000 0.671 369 A CB 1.015 20.054 19.000 0.065 0.000 1.277 369 A HN 1.496 nan 8.150 nan 0.000 0.417 370 V N 1.289 121.286 119.914 0.138 0.000 2.443 370 V HA 0.570 4.696 4.120 0.009 0.000 0.293 370 V C -0.492 175.558 176.094 -0.073 0.000 1.021 370 V CA -0.274 62.047 62.300 0.034 0.000 0.848 370 V CB 1.122 33.029 31.823 0.140 0.000 0.998 370 V HN 0.891 nan 8.190 nan 0.000 0.424 371 E N 2.343 122.410 120.200 -0.222 0.000 2.317 371 E HA 0.848 5.204 4.350 0.009 0.000 0.270 371 E C -0.052 176.245 176.600 -0.504 0.000 0.885 371 E CA -0.629 55.618 56.400 -0.255 0.000 0.760 371 E CB 2.852 32.552 29.700 -0.001 0.000 1.227 371 E HN 0.889 nan 8.360 nan 0.000 0.434 372 G N 1.743 110.119 108.800 -0.707 0.000 2.506 372 G HA2 0.479 4.444 3.960 0.009 0.000 0.292 372 G HA3 0.479 4.444 3.960 0.009 0.000 0.292 372 G C -2.918 171.794 174.900 -0.313 0.000 1.425 372 G CA -0.796 43.785 45.100 -0.865 0.000 0.788 372 G HN 0.378 nan 8.290 nan 0.000 0.490 373 P HA 0.763 nan 4.420 nan 0.000 0.285 373 P C -1.577 175.595 177.300 -0.215 0.000 1.269 373 P CA -0.531 62.538 63.100 -0.053 0.000 0.844 373 P CB 1.727 33.570 31.700 0.238 0.000 1.094 374 F N -0.695 119.271 119.950 0.027 0.000 2.561 374 F HA 0.387 4.919 4.527 0.010 0.000 0.321 374 F C 0.193 176.032 175.800 0.066 0.000 1.065 374 F CA -1.008 57.027 58.000 0.057 0.000 0.934 374 F CB 2.098 41.166 39.000 0.114 0.000 1.215 374 F HN 0.008 nan 8.300 nan 0.000 0.471 375 V N 1.994 122.041 119.914 0.222 0.000 2.439 375 V HA 0.702 4.827 4.120 0.009 0.000 0.282 375 V C -0.787 175.379 176.094 0.119 0.000 1.039 375 V CA 0.191 62.575 62.300 0.140 0.000 0.913 375 V CB 1.328 33.203 31.823 0.087 0.000 0.983 375 V HN 0.819 nan 8.190 nan 0.000 0.460 376 T N 8.025 122.631 114.554 0.088 0.000 3.143 376 T HA 0.454 4.809 4.350 0.009 0.000 0.312 376 T C -0.616 174.106 174.700 0.037 0.000 0.986 376 T CA -0.374 61.751 62.100 0.041 0.000 1.024 376 T CB 0.980 69.863 68.868 0.026 0.000 1.030 376 T HN 0.569 nan 8.240 nan 0.000 0.448 377 L N 2.334 123.570 121.223 0.021 0.000 2.421 377 L HA 0.440 4.785 4.340 0.009 0.000 0.263 377 L C 0.281 177.159 176.870 0.014 0.000 1.122 377 L CA -0.689 54.164 54.840 0.020 0.000 0.804 377 L CB 0.326 42.394 42.059 0.014 0.000 1.150 377 L HN 0.688 nan 8.230 nan 0.000 0.457 378 D N 1.286 121.697 120.400 0.017 0.000 2.751 378 D HA -0.226 4.419 4.640 0.009 0.000 0.233 378 D C 1.140 177.451 176.300 0.018 0.000 1.149 378 D CA 0.793 54.801 54.000 0.014 0.000 0.682 378 D CB -0.613 40.190 40.800 0.005 0.000 1.068 378 D HN 0.626 nan 8.370 nan 0.000 0.429 379 M N -0.332 119.285 119.600 0.028 0.000 2.202 379 M HA -0.171 4.314 4.480 0.009 0.000 0.262 379 M C 2.065 178.388 176.300 0.039 0.000 1.063 379 M CA 1.510 56.830 55.300 0.034 0.000 1.097 379 M CB -0.180 32.447 32.600 0.045 0.000 1.382 379 M HN 0.087 nan 8.290 nan 0.000 0.413 380 E N 0.462 120.684 120.200 0.036 0.000 2.160 380 E HA -0.197 4.159 4.350 0.009 0.000 0.195 380 E C 1.157 177.776 176.600 0.031 0.000 0.991 380 E CA 0.932 57.353 56.400 0.035 0.000 0.810 380 E CB -0.162 29.554 29.700 0.027 0.000 0.742 380 E HN 0.504 nan 8.360 nan 0.000 0.466 381 D N -0.233 120.181 120.400 0.023 0.000 2.371 381 D HA -0.059 4.586 4.640 0.009 0.000 0.221 381 D C 1.294 177.612 176.300 0.030 0.000 0.986 381 D CA 0.433 54.444 54.000 0.019 0.000 0.899 381 D CB -0.048 40.756 40.800 0.006 0.000 0.902 381 D HN 0.258 nan 8.370 nan 0.000 0.530 382 c N 0.689 119.314 118.600 0.041 0.000 2.514 382 c HA 0.196 4.772 4.570 0.009 0.000 0.271 382 c C 1.644 175.792 174.090 0.098 0.000 1.399 382 c CA -0.421 55.941 56.329 0.056 0.000 1.765 382 c CB -0.868 41.681 42.510 0.065 0.000 1.893 382 c HN 0.203 nan 8.230 nan 0.000 0.531 383 G N -0.833 108.026 108.800 0.098 0.000 2.432 383 G HA2 0.395 4.360 3.960 0.009 0.000 0.257 383 G HA3 0.395 4.360 3.960 0.009 0.000 0.257 383 G C -1.010 173.991 174.900 0.167 0.000 1.238 383 G CA 0.050 45.229 45.100 0.132 0.000 0.838 383 G HN 0.395 nan 8.290 nan 0.000 0.547 384 Y N 2.472 122.827 120.300 0.091 0.000 2.310 384 Y HA 0.444 4.999 4.550 0.009 0.000 0.326 384 Y C 0.202 176.151 175.900 0.083 0.000 1.151 384 Y CA -0.823 57.339 58.100 0.103 0.000 1.195 384 Y CB 1.016 39.572 38.460 0.161 0.000 1.210 384 Y HN 0.500 nan 8.280 nan 0.000 0.483 385 N N 0.000 118.249 118.700 -0.752 0.000 1.763 385 N HA 0.000 4.745 4.740 0.009 0.000 0.220 385 N CA 0.000 52.717 53.050 -0.556 0.000 0.885 385 N CB 0.000 38.323 38.487 -0.273 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667