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 3lnm_1_C DATA FIRST_RESID 36 DATA SEQUENCE LQFYRNLGKS GLRVSCLGLG TWVTFGGQIT DEMAEHLMTL AYDNGINLFD DATA SEQUENCE TAEVYAAGKA EVVLGNIIKK KGWRRSSLVI TTKIFWGGKA ETERGLSRKH DATA SEQUENCE IIEGLKASLE RLQLEYVDVV FANRPDPNTP MEETVRAMTH VINQGMAMYW DATA SEQUENCE GTSRWSSMEI MEAYSVARQF NLIPPICEQA EYHMFQREKV EVQLPELFHK DATA SEQUENCE IGVGAMTWSP LACGIVSGKY DSGIPPYSRA SLKGYQWLKD KILSEEGRRQ DATA SEQUENCE QAKLKELQAI AERLGCTLPQ LAIAWCLRNE GVSSVLLGAS NAEQLMENIG DATA SEQUENCE AIQVLPKLSS SIVHEIDSIL GNKPYS 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.893 176.870 0.038 0.000 1.165 36 L CA 0.000 54.851 54.840 0.018 0.000 0.813 36 L CB 0.000 42.062 42.059 0.006 0.000 0.961 37 Q N 1.440 121.256 119.800 0.027 0.000 2.300 37 Q HA 0.115 4.455 4.340 0.000 0.000 0.262 37 Q C 0.403 176.424 176.000 0.035 0.000 1.109 37 Q CA 0.280 56.109 55.803 0.044 0.000 0.905 37 Q CB 0.407 29.159 28.738 0.024 0.000 1.280 37 Q HN 0.258 nan 8.270 nan 0.000 0.426 38 F N 3.074 122.948 119.950 -0.127 0.000 2.113 38 F HA -0.070 4.457 4.527 0.000 0.000 0.297 38 F C -0.133 175.455 175.800 -0.353 0.000 1.103 38 F CA 1.086 58.917 58.000 -0.281 0.000 1.248 38 F CB 0.216 38.963 39.000 -0.422 0.000 0.999 38 F HN 0.508 nan 8.300 nan 0.000 0.475 39 Y N 1.160 121.448 120.300 -0.019 0.000 2.323 39 Y HA 0.519 5.069 4.550 0.000 0.000 0.331 39 Y C -0.000 175.847 175.900 -0.088 0.000 1.092 39 Y CA -0.769 57.264 58.100 -0.112 0.000 1.150 39 Y CB 0.859 39.315 38.460 -0.006 0.000 1.200 39 Y HN -0.185 nan 8.280 nan 0.000 0.472 40 R N 1.371 121.896 120.500 0.042 0.000 2.836 40 R HA 0.405 4.745 4.340 0.000 0.000 0.269 40 R C -1.456 174.846 176.300 0.003 0.000 1.010 40 R CA -1.376 54.724 56.100 0.000 0.000 0.930 40 R CB 1.154 31.416 30.300 -0.063 0.000 1.218 40 R HN 0.536 nan 8.270 nan 0.000 0.473 41 N N 0.721 119.420 118.700 -0.001 0.000 2.514 41 N HA 0.137 4.877 4.740 0.000 0.000 0.277 41 N C -0.983 174.509 175.510 -0.030 0.000 1.126 41 N CA -0.543 52.496 53.050 -0.018 0.000 0.978 41 N CB 0.623 39.104 38.487 -0.009 0.000 1.106 41 N HN 0.317 nan 8.380 nan 0.000 0.461 42 L N 3.050 124.230 121.223 -0.072 0.000 2.515 42 L HA 0.297 4.637 4.340 0.000 0.000 0.281 42 L C 1.143 177.968 176.870 -0.075 0.000 1.131 42 L CA 0.929 55.721 54.840 -0.080 0.000 0.905 42 L CB -1.322 40.658 42.059 -0.131 0.000 1.246 42 L HN 0.818 nan 8.230 nan 0.000 0.463 43 G N 4.808 113.619 108.800 0.017 0.000 2.550 43 G HA2 -0.360 3.600 3.960 0.000 0.000 0.277 43 G HA3 -0.360 3.600 3.960 0.000 0.000 0.277 43 G C 0.680 175.587 174.900 0.012 0.000 1.190 43 G CA 0.428 45.573 45.100 0.076 0.000 0.971 43 G HN 0.607 nan 8.290 nan 0.000 0.559 44 K N 0.975 121.276 120.400 -0.165 0.000 2.372 44 K HA 0.354 4.674 4.320 0.000 0.000 0.200 44 K C 1.584 178.106 176.600 -0.130 0.000 1.022 44 K CA 0.619 56.797 56.287 -0.181 0.000 1.125 44 K CB 0.358 32.674 32.500 -0.307 0.000 0.855 44 K HN 0.692 nan 8.250 nan 0.000 0.524 45 S N -1.177 114.435 115.700 -0.146 0.000 2.633 45 S HA 0.140 4.610 4.470 0.000 0.000 0.257 45 S C 1.232 175.764 174.600 -0.113 0.000 1.265 45 S CA -0.204 57.905 58.200 -0.151 0.000 0.980 45 S CB 1.095 64.101 63.200 -0.322 0.000 1.017 45 S HN 0.189 nan 8.310 nan 0.000 0.577 46 G N -0.977 107.775 108.800 -0.079 0.000 3.189 46 G HA2 0.290 4.250 3.960 0.000 0.000 0.225 46 G HA3 0.290 4.250 3.960 0.000 0.000 0.225 46 G C -0.053 174.819 174.900 -0.047 0.000 1.159 46 G CA -0.298 44.784 45.100 -0.030 0.000 0.763 46 G HN 0.572 nan 8.290 nan 0.000 0.549 47 L N 2.168 123.292 121.223 -0.165 0.000 2.369 47 L HA 0.408 4.748 4.340 0.000 0.000 0.279 47 L C -0.033 176.780 176.870 -0.095 0.000 1.108 47 L CA -0.614 54.134 54.840 -0.153 0.000 0.852 47 L CB 0.338 42.154 42.059 -0.404 0.000 1.169 47 L HN -0.049 nan 8.230 nan 0.000 0.452 48 R N 5.397 125.871 120.500 -0.043 0.000 2.229 48 R HA 0.580 4.920 4.340 0.000 0.000 0.328 48 R C -0.770 175.534 176.300 0.007 0.000 1.009 48 R CA -0.526 55.559 56.100 -0.026 0.000 0.864 48 R CB 1.351 31.620 30.300 -0.052 0.000 1.085 48 R HN 0.578 nan 8.270 nan 0.000 0.453 49 V N -1.049 118.890 119.914 0.041 0.000 3.046 49 V HA 0.599 4.719 4.120 0.000 0.000 0.316 49 V C 0.303 176.441 176.094 0.072 0.000 1.104 49 V CA -1.143 61.192 62.300 0.059 0.000 1.006 49 V CB 1.957 33.773 31.823 -0.011 0.000 1.058 49 V HN 0.763 nan 8.190 nan 0.000 0.440 50 S N 0.097 115.760 115.700 -0.061 0.000 2.565 50 S HA 0.158 4.628 4.470 0.000 0.000 0.274 50 S C 1.327 175.604 174.600 -0.538 0.000 1.309 50 S CA -0.060 57.795 58.200 -0.575 0.000 1.043 50 S CB 0.688 63.501 63.200 -0.645 0.000 0.939 50 S HN 1.730 nan 8.310 nan 0.000 0.504 51 C N 2.111 120.979 119.300 -0.720 0.000 2.409 51 C HA 0.154 4.614 4.460 0.000 0.000 0.284 51 C C 0.745 175.564 174.990 -0.285 0.000 1.354 51 C CA -0.308 58.470 59.018 -0.400 0.000 1.787 51 C CB -1.691 25.845 27.740 -0.340 0.000 1.900 51 C HN 0.722 nan 8.230 nan 0.000 0.520 52 L N 0.913 121.932 121.223 -0.340 0.000 2.346 52 L HA 0.716 5.056 4.340 0.000 0.000 0.276 52 L C 0.510 177.266 176.870 -0.190 0.000 1.006 52 L CA 0.174 54.908 54.840 -0.176 0.000 0.817 52 L CB 1.632 43.640 42.059 -0.084 0.000 1.272 52 L HN 0.362 nan 8.230 nan 0.000 0.421 53 G N 1.819 110.535 108.800 -0.140 0.000 2.600 53 G HA2 0.661 4.621 3.960 0.000 0.000 0.303 53 G HA3 0.661 4.621 3.960 0.000 0.000 0.303 53 G C -1.956 172.852 174.900 -0.154 0.000 1.253 53 G CA -0.499 44.480 45.100 -0.202 0.000 0.974 53 G HN 0.341 nan 8.290 nan 0.000 0.483 54 L N 1.245 122.329 121.223 -0.232 0.000 2.372 54 L HA 0.734 5.074 4.340 0.000 0.000 0.273 54 L C 0.579 177.458 176.870 0.016 0.000 0.989 54 L CA -0.377 54.430 54.840 -0.055 0.000 0.841 54 L CB 1.099 43.176 42.059 0.030 0.000 1.225 54 L HN 0.736 nan 8.230 nan 0.000 0.414 55 G N 1.880 110.710 108.800 0.051 0.000 2.580 55 G HA2 0.440 4.400 3.960 0.000 0.000 0.278 55 G HA3 0.440 4.400 3.960 0.000 0.000 0.278 55 G C 0.318 175.203 174.900 -0.025 0.000 1.212 55 G CA 0.282 45.424 45.100 0.070 0.000 0.939 55 G HN 0.752 nan 8.290 nan 0.000 0.513 56 T N -3.989 110.571 114.554 0.009 0.000 3.111 56 T HA 0.085 4.435 4.350 0.000 0.000 0.284 56 T C 0.111 174.855 174.700 0.074 0.000 0.983 56 T CA -0.529 61.496 62.100 -0.124 0.000 0.900 56 T CB -0.099 68.610 68.868 -0.266 0.000 1.132 56 T HN 0.428 nan 8.240 nan 0.000 0.531 57 W N 2.874 123.965 121.300 -0.348 0.000 2.193 57 W HA 0.373 5.033 4.660 0.000 0.000 0.338 57 W C 1.010 177.354 176.519 -0.291 0.000 1.310 57 W CA 0.001 56.874 57.345 -0.787 0.000 1.243 57 W CB 0.084 29.075 29.460 -0.781 0.000 1.165 57 W HN 0.111 nan 8.180 nan 0.000 0.566 58 V N 1.981 121.610 119.914 -0.475 0.000 0.456 58 V HA -0.541 3.579 4.120 0.000 0.000 0.092 58 V C 2.010 178.010 176.094 -0.156 0.000 2.503 58 V CA 3.359 65.372 62.300 -0.478 0.000 3.694 58 V CB -2.386 28.849 31.823 -0.981 0.000 0.970 58 V HN 0.862 nan 8.190 nan 0.000 1.019 59 T N -1.714 112.814 114.554 -0.043 0.000 2.590 59 T HA 0.012 4.362 4.350 0.000 0.000 0.257 59 T C 0.580 175.419 174.700 0.232 0.000 1.080 59 T CA 1.275 63.442 62.100 0.111 0.000 1.180 59 T CB -0.436 68.568 68.868 0.228 0.000 0.865 59 T HN 0.287 nan 8.240 nan 0.000 0.403 60 F N 3.205 123.193 119.950 0.064 0.000 2.612 60 F HA 0.390 4.917 4.527 0.000 0.000 0.389 60 F C 1.938 177.799 175.800 0.101 0.000 1.055 60 F CA 0.437 58.495 58.000 0.098 0.000 1.232 60 F CB -0.715 38.373 39.000 0.145 0.000 1.044 60 F HN 0.695 nan 8.300 nan 0.000 0.560 61 G N 2.218 111.115 108.800 0.161 0.000 2.186 61 G HA2 -0.214 3.746 3.960 0.000 0.000 0.266 61 G HA3 -0.214 3.746 3.960 0.000 0.000 0.266 61 G C 0.793 175.765 174.900 0.120 0.000 0.982 61 G CA 0.550 45.730 45.100 0.133 0.000 0.670 61 G HN 1.264 nan 8.290 nan 0.000 0.533 62 G N -1.279 107.586 108.800 0.109 0.000 2.573 62 G HA2 0.348 4.308 3.960 0.000 0.000 0.178 62 G HA3 0.348 4.308 3.960 0.000 0.000 0.178 62 G C 1.003 175.934 174.900 0.052 0.000 1.706 62 G CA 1.180 46.334 45.100 0.091 0.000 0.760 62 G HN 0.580 nan 8.290 nan 0.000 0.778 63 Q N 0.238 120.053 119.800 0.024 0.000 2.119 63 Q HA 0.068 4.408 4.340 0.000 0.000 0.201 63 Q C 1.299 177.296 176.000 -0.004 0.000 0.972 63 Q CA 0.887 56.688 55.803 -0.003 0.000 0.847 63 Q CB -0.305 28.393 28.738 -0.066 0.000 0.903 63 Q HN 0.620 nan 8.270 nan 0.000 0.433 64 I N -1.580 118.984 120.570 -0.010 0.000 3.076 64 I HA 0.484 4.654 4.170 0.000 0.000 0.313 64 I C 0.081 176.160 176.117 -0.064 0.000 1.053 64 I CA -0.921 60.354 61.300 -0.042 0.000 1.048 64 I CB 1.667 39.637 38.000 -0.050 0.000 1.264 64 I HN -0.084 nan 8.210 nan 0.000 0.498 65 T N -1.593 112.910 114.554 -0.085 0.000 2.918 65 T HA 0.260 4.610 4.350 0.000 0.000 0.283 65 T C 0.450 175.068 174.700 -0.137 0.000 1.001 65 T CA -0.496 61.552 62.100 -0.087 0.000 1.041 65 T CB 1.305 70.129 68.868 -0.073 0.000 1.028 65 T HN 0.618 nan 8.240 nan 0.000 0.511 66 D N -0.005 120.323 120.400 -0.119 0.000 2.263 66 D HA -0.084 4.556 4.640 0.000 0.000 0.208 66 D C 1.667 177.889 176.300 -0.130 0.000 0.971 66 D CA 0.904 54.815 54.000 -0.148 0.000 0.867 66 D CB -0.039 40.705 40.800 -0.092 0.000 0.929 66 D HN 0.840 nan 8.370 nan 0.000 0.492 67 E N -0.125 120.020 120.200 -0.092 0.000 2.072 67 E HA -0.149 4.201 4.350 0.000 0.000 0.190 67 E C 1.920 178.493 176.600 -0.045 0.000 0.982 67 E CA 0.497 56.859 56.400 -0.062 0.000 0.803 67 E CB 0.048 29.712 29.700 -0.060 0.000 0.755 67 E HN 0.021 nan 8.360 nan 0.000 0.453 68 M N 0.991 120.548 119.600 -0.071 0.000 2.117 68 M HA -0.066 4.414 4.480 0.000 0.000 0.262 68 M C 2.008 178.279 176.300 -0.049 0.000 1.065 68 M CA 1.854 57.134 55.300 -0.034 0.000 1.114 68 M CB -0.452 32.110 32.600 -0.063 0.000 1.361 68 M HN 0.141 nan 8.290 nan 0.000 0.408 69 A N -0.353 122.315 122.820 -0.254 0.000 1.883 69 A HA -0.256 4.064 4.320 0.000 0.000 0.217 69 A C 2.182 179.651 177.584 -0.191 0.000 1.186 69 A CA 2.155 53.843 52.037 -0.582 0.000 0.624 69 A CB -1.155 17.144 19.000 -1.169 0.000 0.822 69 A HN 0.710 nan 8.150 nan 0.000 0.444 70 E N -1.409 118.730 120.200 -0.101 0.000 2.153 70 E HA -0.299 4.051 4.350 0.000 0.000 0.194 70 E C 1.843 178.516 176.600 0.120 0.000 0.988 70 E CA 1.486 57.895 56.400 0.016 0.000 0.811 70 E CB -0.214 29.474 29.700 -0.019 0.000 0.746 70 E HN 0.811 nan 8.360 nan 0.000 0.466 71 H N 0.333 119.423 119.070 0.034 0.000 2.326 71 H HA -0.028 4.528 4.556 0.000 0.000 0.301 71 H C 2.056 177.467 175.328 0.137 0.000 1.081 71 H CA 1.810 57.902 56.048 0.074 0.000 1.334 71 H CB -0.183 29.598 29.762 0.033 0.000 1.385 71 H HN 0.125 nan 8.280 nan 0.000 0.504 72 L N -0.573 120.728 121.223 0.129 0.000 2.046 72 L HA -0.193 4.147 4.340 0.000 0.000 0.208 72 L C 2.683 179.703 176.870 0.249 0.000 1.077 72 L CA 1.327 56.263 54.840 0.160 0.000 0.747 72 L CB -0.430 41.789 42.059 0.266 0.000 0.896 72 L HN 0.395 nan 8.230 nan 0.000 0.432 73 M N -0.620 119.189 119.600 0.348 0.000 2.117 73 M HA -0.180 4.300 4.480 0.000 0.000 0.262 73 M C 2.315 178.862 176.300 0.412 0.000 1.065 73 M CA 1.955 57.519 55.300 0.440 0.000 1.114 73 M CB -0.514 32.340 32.600 0.422 0.000 1.361 73 M HN 0.305 nan 8.290 nan 0.000 0.408 74 T N 0.998 115.767 114.554 0.358 0.000 2.746 74 T HA -0.133 4.217 4.350 0.000 0.000 0.267 74 T C 1.694 176.517 174.700 0.204 0.000 1.039 74 T CA 0.964 63.285 62.100 0.369 0.000 1.142 74 T CB -0.245 68.781 68.868 0.263 0.000 0.866 74 T HN 0.148 nan 8.240 nan 0.000 0.444 75 L N 1.198 122.462 121.223 0.067 0.000 2.017 75 L HA 0.026 4.366 4.340 0.000 0.000 0.208 75 L C 2.792 179.720 176.870 0.097 0.000 1.073 75 L CA 1.754 56.606 54.840 0.019 0.000 0.745 75 L CB -1.123 40.894 42.059 -0.071 0.000 0.894 75 L HN 0.258 nan 8.230 nan 0.000 0.432 76 A N -1.852 121.075 122.820 0.178 0.000 1.877 76 A HA -0.299 4.021 4.320 0.000 0.000 0.216 76 A C 2.313 180.020 177.584 0.205 0.000 1.186 76 A CA 1.806 53.964 52.037 0.202 0.000 0.620 76 A CB -1.087 18.096 19.000 0.304 0.000 0.822 76 A HN 0.502 nan 8.150 nan 0.000 0.443 77 Y N 1.157 121.514 120.300 0.094 0.000 2.145 77 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 77 Y C 1.724 177.561 175.900 -0.106 0.000 1.145 77 Y CA 2.073 60.105 58.100 -0.112 0.000 1.148 77 Y CB -0.154 37.888 38.460 -0.698 0.000 0.981 77 Y HN 0.348 nan 8.280 nan 0.000 0.507 78 D N -0.348 120.069 120.400 0.029 0.000 2.264 78 D HA -0.149 4.491 4.640 0.000 0.000 0.208 78 D C 0.944 177.195 176.300 -0.081 0.000 0.966 78 D CA 0.982 54.965 54.000 -0.028 0.000 0.864 78 D CB -0.293 40.546 40.800 0.065 0.000 0.933 78 D HN 0.458 nan 8.370 nan 0.000 0.499 79 N N -0.400 118.268 118.700 -0.054 0.000 2.276 79 N HA 0.103 4.843 4.740 0.000 0.000 0.212 79 N C 1.134 176.581 175.510 -0.105 0.000 1.127 79 N CA 0.505 53.507 53.050 -0.080 0.000 0.834 79 N CB 1.433 39.898 38.487 -0.035 0.000 1.014 79 N HN 0.199 nan 8.380 nan 0.000 0.491 80 G N 0.955 109.705 108.800 -0.084 0.000 2.213 80 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 80 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 80 G C 0.213 175.277 174.900 0.274 0.000 0.991 80 G CA -0.422 44.723 45.100 0.074 0.000 0.629 80 G HN 0.314 nan 8.290 nan 0.000 0.517 81 I N 2.301 122.966 120.570 0.158 0.000 2.533 81 I HA 0.131 4.301 4.170 0.000 0.000 0.284 81 I C 1.180 177.330 176.117 0.056 0.000 1.109 81 I CA 0.498 61.830 61.300 0.053 0.000 1.412 81 I CB 0.736 38.700 38.000 -0.060 0.000 1.396 81 I HN 0.396 nan 8.210 nan 0.000 0.543 82 N N 6.448 125.180 118.700 0.054 0.000 2.171 82 N HA 0.074 4.814 4.740 0.000 0.000 0.212 82 N C -0.497 175.077 175.510 0.107 0.000 1.184 82 N CA -0.291 52.881 53.050 0.204 0.000 0.888 82 N CB 0.397 39.006 38.487 0.204 0.000 1.038 82 N HN 0.380 nan 8.380 nan 0.000 0.517 83 L N 0.898 121.956 121.223 -0.275 0.000 2.287 83 L HA 0.621 4.961 4.340 0.000 0.000 0.287 83 L C -1.717 174.768 176.870 -0.641 0.000 1.022 83 L CA -0.633 54.062 54.840 -0.241 0.000 0.814 83 L CB 0.501 42.470 42.059 -0.150 0.000 1.217 83 L HN -0.036 nan 8.230 nan 0.000 0.420 84 F N 3.123 123.131 119.950 0.097 0.000 2.536 84 F HA 0.373 4.900 4.527 0.000 0.000 0.322 84 F C -0.303 175.537 175.800 0.066 0.000 1.144 84 F CA -0.870 57.173 58.000 0.072 0.000 0.924 84 F CB 1.722 40.774 39.000 0.086 0.000 1.181 84 F HN 0.447 nan 8.300 nan 0.000 0.438 85 D N 1.679 122.172 120.400 0.155 0.000 2.217 85 D HA 0.584 5.224 4.640 0.000 0.000 0.243 85 D C -0.387 175.996 176.300 0.138 0.000 1.054 85 D CA 0.093 54.165 54.000 0.119 0.000 0.838 85 D CB 1.610 42.440 40.800 0.050 0.000 1.162 85 D HN 0.568 nan 8.370 nan 0.000 0.472 86 T N 1.455 116.068 114.554 0.098 0.000 2.618 86 T HA 0.863 5.213 4.350 0.000 0.000 0.286 86 T C -1.822 172.719 174.700 -0.264 0.000 1.027 86 T CA -0.221 61.920 62.100 0.070 0.000 1.063 86 T CB 1.045 69.971 68.868 0.097 0.000 1.440 86 T HN 0.612 nan 8.240 nan 0.000 0.505 87 A N 0.213 122.740 122.820 -0.488 0.000 2.594 87 A HA 0.550 4.870 4.320 0.000 0.000 0.296 87 A C 0.564 177.996 177.584 -0.253 0.000 1.056 87 A CA 0.237 51.938 52.037 -0.559 0.000 0.693 87 A CB 0.720 19.025 19.000 -1.158 0.000 1.278 87 A HN 0.937 nan 8.150 nan 0.000 0.408 88 E N 1.116 121.279 120.200 -0.061 0.000 2.118 88 E HA -0.167 4.183 4.350 0.000 0.000 0.195 88 E C 1.330 178.010 176.600 0.132 0.000 0.992 88 E CA 1.666 58.105 56.400 0.065 0.000 0.804 88 E CB -0.194 29.572 29.700 0.110 0.000 0.741 88 E HN 0.612 nan 8.360 nan 0.000 0.458 89 V N 0.642 120.651 119.914 0.158 0.000 2.667 89 V HA -0.119 4.001 4.120 0.000 0.000 0.252 89 V C 0.155 176.470 176.094 0.367 0.000 1.065 89 V CA 0.623 63.086 62.300 0.271 0.000 1.083 89 V CB -0.589 31.447 31.823 0.354 0.000 0.692 89 V HN 0.207 nan 8.190 nan 0.000 0.468 90 Y N 0.908 121.340 120.300 0.220 0.000 2.770 90 Y HA 0.355 4.905 4.550 0.000 0.000 0.342 90 Y C 1.169 177.202 175.900 0.222 0.000 1.221 90 Y CA -0.288 57.971 58.100 0.265 0.000 1.560 90 Y CB -1.136 37.487 38.460 0.272 0.000 1.213 90 Y HN 0.423 nan 8.280 nan 0.000 0.525 91 A N 3.215 126.254 122.820 0.365 0.000 2.745 91 A HA -0.006 4.314 4.320 0.000 0.000 0.296 91 A C 1.323 179.028 177.584 0.202 0.000 1.500 91 A CA 1.019 53.206 52.037 0.249 0.000 0.766 91 A CB -1.920 17.221 19.000 0.235 0.000 1.030 91 A HN 2.174 nan 8.150 nan 0.000 0.489 92 A N -1.449 121.487 122.820 0.193 0.000 2.748 92 A HA 0.315 4.635 4.320 0.000 0.000 0.297 92 A C 1.691 179.363 177.584 0.147 0.000 1.508 92 A CA 1.652 53.782 52.037 0.154 0.000 0.799 92 A CB -1.960 17.111 19.000 0.119 0.000 1.011 92 A HN 3.128 nan 8.150 nan 0.000 0.500 93 G N -1.801 107.103 108.800 0.172 0.000 2.179 93 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 93 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 93 G C 0.832 175.823 174.900 0.152 0.000 0.977 93 G CA 1.318 46.508 45.100 0.149 0.000 0.641 93 G HN 0.922 nan 8.290 nan 0.000 0.533 94 K N 0.223 120.723 120.400 0.167 0.000 2.148 94 K HA 0.245 4.565 4.320 0.000 0.000 0.204 94 K C 2.965 179.687 176.600 0.202 0.000 1.050 94 K CA 1.236 57.618 56.287 0.157 0.000 0.942 94 K CB -0.221 32.364 32.500 0.143 0.000 0.724 94 K HN 0.540 nan 8.250 nan 0.000 0.446 95 A N 1.622 124.602 122.820 0.267 0.000 1.858 95 A HA -0.221 4.099 4.320 0.000 0.000 0.216 95 A C 1.865 179.620 177.584 0.284 0.000 1.190 95 A CA 1.580 53.824 52.037 0.345 0.000 0.617 95 A CB -0.465 18.793 19.000 0.430 0.000 0.827 95 A HN 0.296 nan 8.150 nan 0.000 0.443 96 E N -0.460 119.865 120.200 0.208 0.000 2.118 96 E HA -0.151 4.199 4.350 0.000 0.000 0.195 96 E C 1.989 178.669 176.600 0.133 0.000 0.992 96 E CA 1.400 57.890 56.400 0.148 0.000 0.804 96 E CB -0.283 29.480 29.700 0.105 0.000 0.741 96 E HN 0.420 nan 8.360 nan 0.000 0.458 97 V N 0.485 120.476 119.914 0.128 0.000 2.270 97 V HA -0.243 3.877 4.120 0.000 0.000 0.245 97 V C 2.313 178.467 176.094 0.100 0.000 1.043 97 V CA 1.370 63.727 62.300 0.094 0.000 1.014 97 V CB -0.461 31.410 31.823 0.080 0.000 0.645 97 V HN 0.140 nan 8.190 nan 0.000 0.447 98 V N -0.107 119.891 119.914 0.140 0.000 2.252 98 V HA -0.293 3.827 4.120 0.000 0.000 0.249 98 V C 2.442 178.642 176.094 0.178 0.000 1.056 98 V CA 2.361 64.740 62.300 0.132 0.000 1.022 98 V CB -0.709 31.204 31.823 0.151 0.000 0.641 98 V HN 0.525 nan 8.190 nan 0.000 0.445 99 L N 1.372 122.781 121.223 0.310 0.000 1.990 99 L HA -0.124 4.216 4.340 0.000 0.000 0.213 99 L C 2.351 179.285 176.870 0.106 0.000 1.072 99 L CA 2.662 57.669 54.840 0.277 0.000 0.755 99 L CB -1.453 40.733 42.059 0.213 0.000 0.889 99 L HN 0.296 nan 8.230 nan 0.000 0.432 100 G N -1.060 107.784 108.800 0.073 0.000 2.432 100 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 100 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 100 G C 1.442 176.328 174.900 -0.024 0.000 1.135 100 G CA 0.799 45.907 45.100 0.014 0.000 0.767 100 G HN 0.474 nan 8.290 nan 0.000 0.550 101 N N 0.565 119.258 118.700 -0.011 0.000 2.244 101 N HA -0.006 4.734 4.740 0.000 0.000 0.183 101 N C 2.224 177.673 175.510 -0.101 0.000 1.016 101 N CA 0.600 53.622 53.050 -0.048 0.000 0.866 101 N CB -0.145 38.325 38.487 -0.028 0.000 0.980 101 N HN 0.376 nan 8.380 nan 0.000 0.430 102 I N 0.778 121.291 120.570 -0.094 0.000 2.202 102 I HA -0.187 3.983 4.170 0.000 0.000 0.242 102 I C 2.001 177.897 176.117 -0.368 0.000 1.091 102 I CA 0.814 62.002 61.300 -0.186 0.000 1.368 102 I CB -0.229 37.720 38.000 -0.086 0.000 1.058 102 I HN 0.007 nan 8.210 nan 0.000 0.410 103 I N 0.807 121.210 120.570 -0.278 0.000 2.163 103 I HA -0.334 3.836 4.170 0.000 0.000 0.243 103 I C 2.659 178.572 176.117 -0.340 0.000 1.085 103 I CA 1.593 62.693 61.300 -0.332 0.000 1.347 103 I CB -0.405 37.526 38.000 -0.116 0.000 1.044 103 I HN 0.203 nan 8.210 nan 0.000 0.408 104 K N 1.113 121.380 120.400 -0.220 0.000 2.097 104 K HA -0.228 4.092 4.320 0.000 0.000 0.205 104 K C 2.252 178.720 176.600 -0.220 0.000 1.050 104 K CA 1.386 57.566 56.287 -0.178 0.000 0.938 104 K CB 0.004 32.436 32.500 -0.114 0.000 0.718 104 K HN 0.142 nan 8.250 nan 0.000 0.442 105 K N 0.448 120.697 120.400 -0.251 0.000 2.062 105 K HA -0.107 4.213 4.320 0.000 0.000 0.205 105 K C 1.643 178.039 176.600 -0.340 0.000 1.051 105 K CA 1.114 57.255 56.287 -0.243 0.000 0.941 105 K CB 0.186 32.564 32.500 -0.203 0.000 0.719 105 K HN -0.073 nan 8.250 nan 0.000 0.440 106 K N -0.358 119.688 120.400 -0.589 0.000 2.217 106 K HA -0.015 4.305 4.320 0.000 0.000 0.202 106 K C 1.179 177.379 176.600 -0.667 0.000 1.051 106 K CA 1.086 56.881 56.287 -0.819 0.000 0.952 106 K CB -0.284 31.121 32.500 -1.826 0.000 0.736 106 K HN 0.502 nan 8.250 nan 0.000 0.453 107 G N 1.400 109.886 108.800 -0.522 0.000 2.176 107 G HA2 -0.177 3.783 3.960 0.000 0.000 0.252 107 G HA3 -0.177 3.783 3.960 0.000 0.000 0.252 107 G C -0.322 174.506 174.900 -0.120 0.000 1.024 107 G CA -0.058 44.890 45.100 -0.253 0.000 0.755 107 G HN 0.091 nan 8.290 nan 0.000 0.507 108 W N 0.470 121.684 121.300 -0.143 0.000 2.170 108 W HA 0.439 5.099 4.660 0.000 0.000 0.336 108 W C 1.126 177.615 176.519 -0.049 0.000 1.283 108 W CA -1.029 56.227 57.345 -0.147 0.000 1.224 108 W CB 0.265 29.476 29.460 -0.415 0.000 1.132 108 W HN 0.138 nan 8.180 nan 0.000 0.571 109 R N 2.133 122.793 120.500 0.267 0.000 2.458 109 R HA -0.021 4.319 4.340 0.000 0.000 0.303 109 R C 1.537 177.944 176.300 0.178 0.000 1.013 109 R CA -0.269 55.940 56.100 0.181 0.000 1.026 109 R CB 0.427 30.829 30.300 0.169 0.000 0.948 109 R HN 0.311 nan 8.270 nan 0.000 0.417 110 R N 2.481 123.057 120.500 0.127 0.000 2.117 110 R HA -0.180 4.160 4.340 0.000 0.000 0.243 110 R C 1.755 178.148 176.300 0.155 0.000 1.143 110 R CA 2.392 58.558 56.100 0.110 0.000 0.968 110 R CB -0.279 30.050 30.300 0.048 0.000 0.863 110 R HN 0.728 nan 8.270 nan 0.000 0.444 111 S N -1.026 114.768 115.700 0.156 0.000 2.507 111 S HA -0.106 4.364 4.470 0.000 0.000 0.235 111 S C 1.618 176.305 174.600 0.145 0.000 0.988 111 S CA 0.837 59.129 58.200 0.153 0.000 0.944 111 S CB -0.299 62.974 63.200 0.121 0.000 0.762 111 S HN 0.464 nan 8.310 nan 0.000 0.526 112 S N 0.095 115.898 115.700 0.171 0.000 2.556 112 S HA 0.433 4.903 4.470 0.000 0.000 0.216 112 S C 0.215 174.957 174.600 0.238 0.000 0.970 112 S CA -0.679 57.628 58.200 0.179 0.000 0.912 112 S CB -0.382 62.953 63.200 0.226 0.000 0.790 112 S HN 0.446 nan 8.310 nan 0.000 0.504 113 L N 1.109 122.477 121.223 0.242 0.000 2.333 113 L HA 0.666 5.006 4.340 0.000 0.000 0.269 113 L C -1.051 175.973 176.870 0.257 0.000 1.010 113 L CA -1.020 53.994 54.840 0.289 0.000 0.818 113 L CB 2.333 44.551 42.059 0.265 0.000 1.306 113 L HN -0.064 nan 8.230 nan 0.000 0.430 114 V N 3.849 123.943 119.914 0.300 0.000 2.327 114 V HA 0.336 4.456 4.120 0.000 0.000 0.272 114 V C -0.288 175.978 176.094 0.287 0.000 1.019 114 V CA -0.411 62.040 62.300 0.251 0.000 0.814 114 V CB 1.233 33.168 31.823 0.187 0.000 1.040 114 V HN 0.378 nan 8.190 nan 0.000 0.440 115 I N 4.148 124.871 120.570 0.255 0.000 2.365 115 I HA 0.557 4.727 4.170 0.000 0.000 0.291 115 I C 0.631 176.882 176.117 0.224 0.000 1.004 115 I CA 0.190 61.634 61.300 0.239 0.000 1.311 115 I CB 1.669 39.765 38.000 0.160 0.000 1.401 115 I HN 0.681 nan 8.210 nan 0.000 0.491 116 T N 1.748 116.441 114.554 0.232 0.000 2.907 116 T HA 0.720 5.070 4.350 0.000 0.000 0.292 116 T C -0.424 174.406 174.700 0.217 0.000 1.043 116 T CA -0.626 61.637 62.100 0.271 0.000 1.003 116 T CB 2.471 71.578 68.868 0.399 0.000 1.084 116 T HN 0.645 nan 8.240 nan 0.000 0.483 117 T N 0.792 115.486 114.554 0.234 0.000 2.883 117 T HA 0.612 4.962 4.350 0.000 0.000 0.301 117 T C -1.670 173.137 174.700 0.180 0.000 1.158 117 T CA -0.824 61.356 62.100 0.134 0.000 1.007 117 T CB 1.490 70.408 68.868 0.083 0.000 1.186 117 T HN 0.800 nan 8.240 nan 0.000 0.499 118 K N 2.569 123.002 120.400 0.055 0.000 2.259 118 K HA 0.695 5.015 4.320 0.000 0.000 0.249 118 K C -0.937 175.703 176.600 0.066 0.000 0.942 118 K CA -1.064 55.276 56.287 0.089 0.000 0.816 118 K CB 1.722 34.209 32.500 -0.022 0.000 1.155 118 K HN 0.359 nan 8.250 nan 0.000 0.428 119 I N 2.680 123.315 120.570 0.108 0.000 2.545 119 I HA 0.400 4.570 4.170 0.000 0.000 0.292 119 I C -0.218 175.992 176.117 0.155 0.000 1.040 119 I CA -0.296 61.058 61.300 0.090 0.000 1.068 119 I CB 1.409 39.403 38.000 -0.009 0.000 1.251 119 I HN 0.883 nan 8.210 nan 0.000 0.424 120 F N 4.438 124.380 119.950 -0.012 0.000 1.714 120 F HA 0.087 4.614 4.527 0.000 0.000 0.258 120 F C -1.109 174.532 175.800 -0.265 0.000 1.248 120 F CA -0.092 57.744 58.000 -0.273 0.000 1.281 120 F CB 0.241 38.683 39.000 -0.930 0.000 2.006 120 F HN 0.287 nan 8.300 nan 0.000 0.134 121 W N 2.634 124.137 121.300 0.339 0.000 2.283 121 W HA 0.596 5.256 4.660 0.000 0.000 0.317 121 W C 0.712 177.305 176.519 0.123 0.000 1.042 121 W CA -0.245 57.196 57.345 0.159 0.000 1.348 121 W CB 0.795 30.384 29.460 0.215 0.000 1.216 121 W HN 0.425 nan 8.180 nan 0.000 0.404 122 G N 1.238 110.149 108.800 0.185 0.000 3.839 122 G HA2 0.453 4.413 3.960 0.000 0.000 0.286 122 G HA3 0.453 4.413 3.960 0.000 0.000 0.286 122 G C 0.165 175.145 174.900 0.134 0.000 1.005 122 G CA 0.072 45.312 45.100 0.234 0.000 0.824 122 G HN 0.657 nan 8.290 nan 0.000 0.489 123 G N -0.277 108.577 108.800 0.089 0.000 2.328 123 G HA2 0.212 4.172 3.960 0.000 0.000 0.299 123 G HA3 0.212 4.172 3.960 0.000 0.000 0.299 123 G C 0.162 175.086 174.900 0.041 0.000 1.435 123 G CA -0.611 44.526 45.100 0.061 0.000 0.865 123 G HN 0.048 nan 8.290 nan 0.000 0.601 124 K N -0.018 120.405 120.400 0.038 0.000 2.217 124 K HA 0.315 4.635 4.320 0.000 0.000 0.202 124 K C 1.553 178.160 176.600 0.011 0.000 1.051 124 K CA 0.957 57.263 56.287 0.031 0.000 0.952 124 K CB 0.059 32.578 32.500 0.030 0.000 0.736 124 K HN 0.761 nan 8.250 nan 0.000 0.453 125 A N 1.756 124.575 122.820 -0.001 0.000 2.483 125 A HA -0.051 4.269 4.320 0.000 0.000 0.238 125 A C 1.099 178.660 177.584 -0.039 0.000 1.070 125 A CA -0.127 51.901 52.037 -0.014 0.000 0.770 125 A CB 0.458 19.450 19.000 -0.013 0.000 1.008 125 A HN 0.211 nan 8.150 nan 0.000 0.497 126 E N 0.788 120.967 120.200 -0.034 0.000 2.130 126 E HA -0.172 4.178 4.350 0.000 0.000 0.196 126 E C 1.727 178.276 176.600 -0.085 0.000 0.998 126 E CA 2.407 58.779 56.400 -0.048 0.000 0.806 126 E CB -0.227 29.454 29.700 -0.032 0.000 0.738 126 E HN 0.797 nan 8.360 nan 0.000 0.459 127 T N -2.530 111.977 114.554 -0.079 0.000 3.144 127 T HA 0.154 4.504 4.350 0.000 0.000 0.249 127 T C 0.783 175.395 174.700 -0.147 0.000 1.089 127 T CA 0.080 62.125 62.100 -0.093 0.000 0.989 127 T CB 0.005 68.846 68.868 -0.046 0.000 0.992 127 T HN 0.126 nan 8.240 nan 0.000 0.540 128 E N 1.273 121.348 120.200 -0.208 0.000 2.451 128 E HA 0.176 4.526 4.350 0.000 0.000 0.194 128 E C 0.454 176.566 176.600 -0.814 0.000 1.027 128 E CA -0.351 55.844 56.400 -0.341 0.000 0.914 128 E CB 0.358 29.989 29.700 -0.116 0.000 1.054 128 E HN 0.666 nan 8.360 nan 0.000 0.461 129 R N -1.101 118.953 120.500 -0.743 0.000 2.774 129 R HA 0.766 5.106 4.340 0.000 0.000 0.272 129 R C 0.051 175.843 176.300 -0.846 0.000 1.000 129 R CA -0.586 55.014 56.100 -0.833 0.000 0.906 129 R CB 1.522 31.585 30.300 -0.395 0.000 1.227 129 R HN 0.024 nan 8.270 nan 0.000 0.468 130 G N 0.458 108.441 108.800 -1.361 0.000 2.483 130 G HA2 -0.091 3.869 3.960 0.000 0.000 0.521 130 G HA3 -0.091 3.869 3.960 0.000 0.000 0.521 130 G C -0.603 173.995 174.900 -0.504 0.000 1.278 130 G CA -0.465 43.969 45.100 -1.111 0.000 0.965 130 G HN 0.497 nan 8.290 nan 0.000 0.504 131 L N 1.478 122.587 121.223 -0.189 0.000 3.094 131 L HA 0.390 4.730 4.340 0.000 0.000 0.254 131 L C 1.343 178.198 176.870 -0.026 0.000 1.298 131 L CA 0.198 55.030 54.840 -0.013 0.000 1.050 131 L CB 0.134 42.274 42.059 0.136 0.000 1.420 131 L HN 0.748 nan 8.230 nan 0.000 0.548 132 S N -1.263 114.408 115.700 -0.048 0.000 2.617 132 S HA 0.256 4.726 4.470 0.000 0.000 0.269 132 S C 1.195 175.765 174.600 -0.050 0.000 1.292 132 S CA -0.616 57.555 58.200 -0.048 0.000 1.010 132 S CB 1.921 65.091 63.200 -0.050 0.000 0.944 132 S HN 0.419 nan 8.310 nan 0.000 0.536 133 R N 1.248 121.706 120.500 -0.070 0.000 2.096 133 R HA -0.192 4.148 4.340 0.000 0.000 0.240 133 R C 2.276 178.535 176.300 -0.067 0.000 1.139 133 R CA 2.030 58.078 56.100 -0.087 0.000 0.952 133 R CB -0.469 29.763 30.300 -0.113 0.000 0.854 133 R HN 0.874 nan 8.270 nan 0.000 0.436 134 K N -0.826 119.545 120.400 -0.048 0.000 2.020 134 K HA -0.274 4.046 4.320 0.000 0.000 0.212 134 K C 2.162 178.763 176.600 0.002 0.000 1.050 134 K CA 2.194 58.466 56.287 -0.024 0.000 0.929 134 K CB -0.327 32.165 32.500 -0.015 0.000 0.714 134 K HN 0.285 nan 8.250 nan 0.000 0.443 135 H N 0.380 119.399 119.070 -0.086 0.000 2.363 135 H HA 0.053 4.609 4.556 0.000 0.000 0.301 135 H C 1.892 177.176 175.328 -0.074 0.000 1.074 135 H CA 1.724 57.717 56.048 -0.091 0.000 1.354 135 H CB -0.104 29.570 29.762 -0.148 0.000 1.397 135 H HN 0.198 nan 8.280 nan 0.000 0.516 136 I N -0.091 120.361 120.570 -0.195 0.000 2.118 136 I HA -0.315 3.855 4.170 0.000 0.000 0.241 136 I C 2.222 178.230 176.117 -0.182 0.000 1.070 136 I CA 1.638 62.814 61.300 -0.207 0.000 1.327 136 I CB -0.293 37.634 38.000 -0.122 0.000 1.034 136 I HN 0.281 nan 8.210 nan 0.000 0.405 137 I N 0.369 120.874 120.570 -0.109 0.000 2.142 137 I HA -0.282 3.888 4.170 0.000 0.000 0.240 137 I C 2.502 178.574 176.117 -0.074 0.000 1.078 137 I CA 1.574 62.841 61.300 -0.055 0.000 1.343 137 I CB -0.433 37.567 38.000 -0.000 0.000 1.046 137 I HN 0.247 nan 8.210 nan 0.000 0.405 138 E N 0.731 120.882 120.200 -0.081 0.000 2.077 138 E HA -0.171 4.179 4.350 0.000 0.000 0.193 138 E C 2.276 178.819 176.600 -0.095 0.000 0.989 138 E CA 1.247 57.615 56.400 -0.054 0.000 0.800 138 E CB -0.365 29.335 29.700 0.000 0.000 0.746 138 E HN 0.607 nan 8.360 nan 0.000 0.452 139 G N 1.531 110.176 108.800 -0.258 0.000 2.421 139 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 139 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 139 G C 1.545 176.367 174.900 -0.130 0.000 1.171 139 G CA 0.489 45.428 45.100 -0.269 0.000 0.775 139 G HN 0.126 nan 8.290 nan 0.000 0.543 140 L N 0.926 122.073 121.223 -0.127 0.000 2.046 140 L HA 0.093 4.433 4.340 0.000 0.000 0.208 140 L C 2.601 179.456 176.870 -0.026 0.000 1.077 140 L CA 2.324 57.131 54.840 -0.055 0.000 0.747 140 L CB -0.686 41.344 42.059 -0.048 0.000 0.896 140 L HN 0.264 nan 8.230 nan 0.000 0.432 141 K N -0.753 119.629 120.400 -0.030 0.000 2.103 141 K HA -0.173 4.147 4.320 0.000 0.000 0.207 141 K C 1.939 178.539 176.600 -0.001 0.000 1.048 141 K CA 1.370 57.651 56.287 -0.010 0.000 0.930 141 K CB -0.164 32.331 32.500 -0.009 0.000 0.716 141 K HN 0.442 nan 8.250 nan 0.000 0.444 142 A N 0.522 123.341 122.820 -0.002 0.000 1.898 142 A HA -0.113 4.207 4.320 0.000 0.000 0.216 142 A C 2.182 179.779 177.584 0.022 0.000 1.181 142 A CA 1.920 53.967 52.037 0.016 0.000 0.620 142 A CB -0.619 18.397 19.000 0.026 0.000 0.819 142 A HN 0.352 nan 8.150 nan 0.000 0.442 143 S N 0.031 115.742 115.700 0.018 0.000 2.359 143 S HA -0.125 4.345 4.470 0.000 0.000 0.224 143 S C 1.844 176.459 174.600 0.025 0.000 1.035 143 S CA 1.485 59.702 58.200 0.028 0.000 1.018 143 S CB -0.507 62.707 63.200 0.024 0.000 0.876 143 S HN 0.502 nan 8.310 nan 0.000 0.448 144 L N 1.191 122.424 121.223 0.016 0.000 2.042 144 L HA -0.190 4.150 4.340 0.000 0.000 0.210 144 L C 2.589 179.464 176.870 0.007 0.000 1.076 144 L CA 1.440 56.286 54.840 0.010 0.000 0.749 144 L CB -0.651 41.414 42.059 0.011 0.000 0.893 144 L HN 0.395 nan 8.230 nan 0.000 0.432 145 E N -0.140 120.067 120.200 0.012 0.000 2.031 145 E HA -0.220 4.130 4.350 0.000 0.000 0.193 145 E C 2.323 178.933 176.600 0.017 0.000 0.994 145 E CA 1.089 57.496 56.400 0.012 0.000 0.800 145 E CB -0.071 29.638 29.700 0.015 0.000 0.752 145 E HN 0.409 nan 8.360 nan 0.000 0.447 146 R N 0.389 120.906 120.500 0.027 0.000 2.105 146 R HA -0.117 4.223 4.340 0.000 0.000 0.239 146 R C 2.347 178.668 176.300 0.034 0.000 1.135 146 R CA 0.944 57.066 56.100 0.037 0.000 0.967 146 R CB -0.299 30.033 30.300 0.054 0.000 0.861 146 R HN 0.202 nan 8.270 nan 0.000 0.442 147 L N 0.507 121.747 121.223 0.028 0.000 2.395 147 L HA -0.041 4.299 4.340 0.000 0.000 0.218 147 L C 0.505 177.372 176.870 -0.005 0.000 1.130 147 L CA 0.495 55.347 54.840 0.020 0.000 0.826 147 L CB -0.087 41.982 42.059 0.017 0.000 0.941 147 L HN 0.263 nan 8.230 nan 0.000 0.451 148 Q N 0.086 119.881 119.800 -0.009 0.000 2.487 148 Q HA -0.191 4.149 4.340 0.000 0.000 0.279 148 Q C -0.643 175.330 176.000 -0.044 0.000 1.228 148 Q CA 0.476 56.266 55.803 -0.022 0.000 0.873 148 Q CB -1.727 26.997 28.738 -0.024 0.000 1.260 148 Q HN 0.439 nan 8.270 nan 0.000 0.471 149 L N -0.653 120.537 121.223 -0.055 0.000 2.323 149 L HA 0.334 4.674 4.340 0.000 0.000 0.265 149 L C 1.447 178.261 176.870 -0.094 0.000 1.012 149 L CA -0.547 54.225 54.840 -0.113 0.000 0.820 149 L CB 1.400 43.362 42.059 -0.161 0.000 1.334 149 L HN 0.088 nan 8.230 nan 0.000 0.427 150 E N 1.132 121.253 120.200 -0.131 0.000 2.371 150 E HA -0.040 4.310 4.350 0.000 0.000 0.194 150 E C -1.196 175.484 176.600 0.134 0.000 1.012 150 E CA 0.544 56.957 56.400 0.021 0.000 0.860 150 E CB 0.493 30.269 29.700 0.127 0.000 0.811 150 E HN 0.515 nan 8.360 nan 0.000 0.502 151 Y N -3.101 117.205 120.300 0.010 0.000 2.732 151 Y HA 0.376 4.926 4.550 0.000 0.000 0.342 151 Y C -1.124 174.797 175.900 0.034 0.000 1.203 151 Y CA -1.629 56.476 58.100 0.008 0.000 1.092 151 Y CB 0.534 38.989 38.460 -0.008 0.000 1.345 151 Y HN -0.218 nan 8.280 nan 0.000 0.458 152 V N -1.305 118.748 119.914 0.232 0.000 2.881 152 V HA 0.537 4.657 4.120 0.000 0.000 0.316 152 V C -0.022 176.257 176.094 0.309 0.000 1.070 152 V CA -0.443 61.970 62.300 0.188 0.000 0.976 152 V CB 2.025 33.933 31.823 0.142 0.000 1.038 152 V HN 0.983 nan 8.190 nan 0.000 0.446 153 D N 0.998 121.569 120.400 0.285 0.000 2.103 153 D HA 0.053 4.693 4.640 0.000 0.000 0.199 153 D C 0.401 176.870 176.300 0.281 0.000 0.978 153 D CA 1.609 55.793 54.000 0.308 0.000 0.829 153 D CB 0.545 41.526 40.800 0.302 0.000 0.981 153 D HN 0.453 nan 8.370 nan 0.000 0.464 154 V N 1.260 121.302 119.914 0.213 0.000 2.588 154 V HA 0.330 4.450 4.120 0.000 0.000 0.304 154 V C -0.349 175.771 176.094 0.043 0.000 1.042 154 V CA -0.911 61.439 62.300 0.083 0.000 0.877 154 V CB 2.788 34.587 31.823 -0.040 0.000 0.996 154 V HN -0.137 nan 8.190 nan 0.000 0.425 155 V N 5.480 125.370 119.914 -0.040 0.000 2.448 155 V HA 0.716 4.836 4.120 0.000 0.000 0.295 155 V C -1.199 174.861 176.094 -0.057 0.000 1.025 155 V CA -0.247 62.082 62.300 0.048 0.000 0.859 155 V CB 1.383 33.248 31.823 0.070 0.000 0.988 155 V HN 0.638 nan 8.190 nan 0.000 0.431 156 F N 4.353 124.362 119.950 0.099 0.000 2.483 156 F HA 0.796 5.323 4.527 0.000 0.000 0.329 156 F C 0.691 176.556 175.800 0.108 0.000 1.064 156 F CA -0.416 57.636 58.000 0.085 0.000 0.986 156 F CB 1.861 40.870 39.000 0.014 0.000 1.218 156 F HN 0.630 nan 8.300 nan 0.000 0.484 157 A N 1.789 124.809 122.820 0.333 0.000 2.294 157 A HA 0.241 4.561 4.320 0.000 0.000 0.316 157 A C 1.016 178.780 177.584 0.299 0.000 1.359 157 A CA -0.473 51.776 52.037 0.354 0.000 0.956 157 A CB -0.225 19.090 19.000 0.524 0.000 1.155 157 A HN 0.786 nan 8.150 nan 0.000 0.544 158 N N 1.671 120.478 118.700 0.178 0.000 2.334 158 N HA -0.129 4.611 4.740 0.000 0.000 0.187 158 N C 0.439 175.903 175.510 -0.077 0.000 1.016 158 N CA 1.316 54.370 53.050 0.007 0.000 0.879 158 N CB -0.133 38.297 38.487 -0.096 0.000 0.965 158 N HN 0.897 nan 8.380 nan 0.000 0.438 159 R N -2.156 118.302 120.500 -0.070 0.000 2.728 159 R HA 0.397 4.737 4.340 0.000 0.000 0.274 159 R C -3.095 173.233 176.300 0.046 0.000 1.032 159 R CA -1.275 54.762 56.100 -0.105 0.000 0.866 159 R CB 0.734 30.690 30.300 -0.573 0.000 1.263 159 R HN -0.199 nan 8.270 nan 0.000 0.475 160 P HA 0.105 nan 4.420 nan 0.000 0.275 160 P C -1.123 176.069 177.300 -0.179 0.000 1.228 160 P CA 0.116 62.909 63.100 -0.512 0.000 0.786 160 P CB 0.885 32.121 31.700 -0.774 0.000 0.927 161 D N 3.102 123.446 120.400 -0.092 0.000 2.420 161 D HA 0.197 4.837 4.640 0.000 0.000 0.255 161 D C -1.422 174.857 176.300 -0.036 0.000 1.185 161 D CA -2.435 51.612 54.000 0.078 0.000 0.904 161 D CB 0.843 41.767 40.800 0.208 0.000 1.102 161 D HN 0.137 nan 8.370 nan 0.000 0.534 162 P HA -0.063 nan 4.420 nan 0.000 0.230 162 P C 0.312 177.597 177.300 -0.025 0.000 1.158 162 P CA 0.576 63.645 63.100 -0.051 0.000 0.769 162 P CB 0.307 31.983 31.700 -0.041 0.000 0.807 163 N N -0.775 117.921 118.700 -0.007 0.000 2.383 163 N HA 0.044 4.784 4.740 0.000 0.000 0.192 163 N C -0.347 175.150 175.510 -0.022 0.000 1.141 163 N CA 0.207 53.251 53.050 -0.011 0.000 0.851 163 N CB 0.236 38.719 38.487 -0.007 0.000 0.976 163 N HN 0.095 nan 8.380 nan 0.000 0.465 164 T N 1.023 115.563 114.554 -0.023 0.000 2.916 164 T HA 0.326 4.676 4.350 0.000 0.000 0.298 164 T C -2.688 172.000 174.700 -0.019 0.000 1.031 164 T CA -1.185 60.900 62.100 -0.024 0.000 0.993 164 T CB 2.412 71.267 68.868 -0.022 0.000 1.045 164 T HN -0.201 nan 8.240 nan 0.000 0.454 165 P HA 0.193 nan 4.420 nan 0.000 0.268 165 P C 0.850 178.159 177.300 0.014 0.000 1.204 165 P CA -0.457 62.641 63.100 -0.004 0.000 0.768 165 P CB 0.482 32.175 31.700 -0.012 0.000 0.842 166 M N 2.978 122.604 119.600 0.043 0.000 2.108 166 M HA -0.197 4.283 4.480 0.000 0.000 0.261 166 M C 1.755 178.113 176.300 0.096 0.000 1.066 166 M CA 1.813 57.173 55.300 0.099 0.000 1.107 166 M CB -0.863 31.819 32.600 0.136 0.000 1.356 166 M HN 0.456 nan 8.290 nan 0.000 0.406 167 E N -0.454 119.790 120.200 0.072 0.000 2.097 167 E HA -0.290 4.060 4.350 0.000 0.000 0.196 167 E C 1.981 178.539 176.600 -0.071 0.000 1.000 167 E CA 1.785 58.193 56.400 0.014 0.000 0.804 167 E CB -0.199 29.465 29.700 -0.060 0.000 0.740 167 E HN 0.729 nan 8.360 nan 0.000 0.454 168 E N -0.618 119.542 120.200 -0.067 0.000 2.031 168 E HA -0.161 4.189 4.350 0.000 0.000 0.193 168 E C 1.994 178.540 176.600 -0.089 0.000 0.994 168 E CA 1.785 58.130 56.400 -0.091 0.000 0.800 168 E CB 0.028 29.684 29.700 -0.074 0.000 0.752 168 E HN 0.188 nan 8.360 nan 0.000 0.447 169 T N 0.505 115.032 114.554 -0.045 0.000 2.684 169 T HA -0.148 4.202 4.350 0.000 0.000 0.267 169 T C 1.915 176.492 174.700 -0.206 0.000 1.036 169 T CA 1.461 63.523 62.100 -0.064 0.000 1.148 169 T CB -0.204 68.713 68.868 0.082 0.000 0.863 169 T HN 0.032 nan 8.240 nan 0.000 0.436 170 V N 1.218 121.056 119.914 -0.126 0.000 2.515 170 V HA -0.113 4.007 4.120 0.000 0.000 0.250 170 V C 2.575 178.537 176.094 -0.219 0.000 1.058 170 V CA 1.441 63.617 62.300 -0.207 0.000 1.064 170 V CB -0.577 31.291 31.823 0.075 0.000 0.675 170 V HN 0.373 nan 8.190 nan 0.000 0.461 171 R N 0.062 120.470 120.500 -0.153 0.000 2.092 171 R HA -0.077 4.263 4.340 0.000 0.000 0.231 171 R C 2.415 178.629 176.300 -0.143 0.000 1.119 171 R CA 1.390 57.405 56.100 -0.142 0.000 0.970 171 R CB -0.447 29.755 30.300 -0.163 0.000 0.864 171 R HN 0.545 nan 8.270 nan 0.000 0.440 172 A N 0.893 123.607 122.820 -0.177 0.000 1.872 172 A HA -0.114 4.206 4.320 0.000 0.000 0.214 172 A C 2.122 179.589 177.584 -0.195 0.000 1.187 172 A CA 0.993 52.945 52.037 -0.141 0.000 0.614 172 A CB -0.219 18.693 19.000 -0.145 0.000 0.826 172 A HN 0.074 nan 8.150 nan 0.000 0.442 173 M N -0.180 119.165 119.600 -0.425 0.000 2.117 173 M HA -0.111 4.369 4.480 0.000 0.000 0.262 173 M C 2.176 178.225 176.300 -0.420 0.000 1.065 173 M CA 2.036 56.963 55.300 -0.621 0.000 1.114 173 M CB -1.991 29.656 32.600 -1.587 0.000 1.361 173 M HN 0.421 nan 8.290 nan 0.000 0.408 174 T N -0.997 113.356 114.554 -0.335 0.000 2.788 174 T HA -0.175 4.175 4.350 0.000 0.000 0.268 174 T C 1.688 176.340 174.700 -0.080 0.000 1.044 174 T CA 1.754 63.768 62.100 -0.144 0.000 1.139 174 T CB -0.434 68.393 68.868 -0.068 0.000 0.867 174 T HN 0.440 nan 8.240 nan 0.000 0.454 175 H N 1.845 120.822 119.070 -0.154 0.000 2.253 175 H HA -0.099 4.457 4.556 0.000 0.000 0.296 175 H C 2.243 177.508 175.328 -0.106 0.000 1.074 175 H CA 2.311 58.289 56.048 -0.117 0.000 1.263 175 H CB -0.754 28.938 29.762 -0.117 0.000 1.363 175 H HN 0.192 nan 8.280 nan 0.000 0.489 176 V N -0.857 118.935 119.914 -0.204 0.000 2.568 176 V HA -0.188 3.932 4.120 0.000 0.000 0.253 176 V C 2.421 178.396 176.094 -0.198 0.000 1.072 176 V CA 2.034 64.192 62.300 -0.237 0.000 1.084 176 V CB -0.912 30.841 31.823 -0.116 0.000 0.676 176 V HN 0.472 nan 8.190 nan 0.000 0.469 177 I N 0.810 121.282 120.570 -0.164 0.000 2.233 177 I HA -0.113 4.057 4.170 0.000 0.000 0.243 177 I C 2.507 178.525 176.117 -0.165 0.000 1.093 177 I CA 1.552 62.767 61.300 -0.141 0.000 1.380 177 I CB -0.559 37.384 38.000 -0.095 0.000 1.067 177 I HN 0.309 nan 8.210 nan 0.000 0.413 178 N N 0.635 119.237 118.700 -0.163 0.000 2.364 178 N HA -0.164 4.576 4.740 0.000 0.000 0.183 178 N C 1.597 176.995 175.510 -0.186 0.000 1.022 178 N CA 0.911 53.871 53.050 -0.150 0.000 0.883 178 N CB -0.154 38.269 38.487 -0.107 0.000 0.965 178 N HN 0.425 nan 8.380 nan 0.000 0.438 179 Q N -0.381 119.259 119.800 -0.266 0.000 2.451 179 Q HA 0.112 4.452 4.340 0.000 0.000 0.206 179 Q C 0.811 176.716 176.000 -0.159 0.000 0.947 179 Q CA 0.286 55.941 55.803 -0.246 0.000 0.937 179 Q CB 0.175 28.698 28.738 -0.357 0.000 1.025 179 Q HN 0.421 nan 8.270 nan 0.000 0.511 180 G N 1.107 109.811 108.800 -0.161 0.000 2.160 180 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 180 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 180 G C 0.664 175.519 174.900 -0.075 0.000 1.022 180 G CA 0.689 45.697 45.100 -0.153 0.000 0.741 180 G HN 0.347 nan 8.290 nan 0.000 0.508 181 M N -0.405 119.162 119.600 -0.056 0.000 2.509 181 M HA 0.492 4.972 4.480 0.000 0.000 0.250 181 M C 1.045 177.393 176.300 0.080 0.000 1.132 181 M CA 1.364 56.681 55.300 0.028 0.000 1.080 181 M CB 0.531 33.116 32.600 -0.024 0.000 1.408 181 M HN 0.842 nan 8.290 nan 0.000 0.484 182 A N -0.549 122.276 122.820 0.009 0.000 2.604 182 A HA 0.591 4.911 4.320 0.000 0.000 0.295 182 A C 0.008 177.536 177.584 -0.093 0.000 1.067 182 A CA -0.710 51.346 52.037 0.033 0.000 0.683 182 A CB 1.111 20.132 19.000 0.035 0.000 1.281 182 A HN 0.059 nan 8.150 nan 0.000 0.407 183 M N -0.380 119.149 119.600 -0.118 0.000 2.447 183 M HA 0.222 4.702 4.480 0.000 0.000 0.266 183 M C -0.425 175.466 176.300 -0.682 0.000 1.120 183 M CA 1.502 56.537 55.300 -0.442 0.000 1.166 183 M CB -0.814 31.498 32.600 -0.481 0.000 1.349 183 M HN 0.690 nan 8.290 nan 0.000 0.463 184 Y N -1.121 119.186 120.300 0.011 0.000 2.655 184 Y HA 0.514 5.064 4.550 0.000 0.000 0.336 184 Y C -0.769 175.153 175.900 0.037 0.000 1.154 184 Y CA -1.905 56.202 58.100 0.012 0.000 1.055 184 Y CB 0.868 39.285 38.460 -0.071 0.000 1.295 184 Y HN 0.218 nan 8.280 nan 0.000 0.465 185 W N 0.186 121.447 121.300 -0.066 0.000 2.950 185 W HA 0.896 5.556 4.660 0.000 0.000 0.340 185 W C -1.158 175.125 176.519 -0.393 0.000 1.139 185 W CA -1.494 55.702 57.345 -0.249 0.000 1.188 185 W CB 1.503 30.865 29.460 -0.163 0.000 1.426 185 W HN 0.801 nan 8.180 nan 0.000 0.531 186 G N 0.786 109.196 108.800 -0.651 0.000 2.798 186 G HA2 0.680 4.640 3.960 0.000 0.000 0.286 186 G HA3 0.680 4.640 3.960 0.000 0.000 0.286 186 G C -1.250 173.401 174.900 -0.415 0.000 1.389 186 G CA -0.739 43.880 45.100 -0.802 0.000 0.894 186 G HN 0.698 nan 8.290 nan 0.000 0.488 187 T N -2.599 111.723 114.554 -0.388 0.000 2.908 187 T HA 0.728 5.078 4.350 0.000 0.000 0.290 187 T C -0.563 174.046 174.700 -0.152 0.000 1.034 187 T CA -0.780 60.929 62.100 -0.652 0.000 1.010 187 T CB 1.894 69.836 68.868 -1.544 0.000 1.068 187 T HN 0.814 nan 8.240 nan 0.000 0.481 188 S N 0.754 116.408 115.700 -0.076 0.000 2.614 188 S HA 0.506 4.976 4.470 0.000 0.000 0.288 188 S C 0.019 174.802 174.600 0.305 0.000 1.137 188 S CA -0.779 57.498 58.200 0.127 0.000 0.992 188 S CB 0.338 63.568 63.200 0.050 0.000 1.026 188 S HN 0.901 nan 8.310 nan 0.000 0.486 189 R N 0.913 121.610 120.500 0.328 0.000 3.878 189 R HA -0.146 4.194 4.340 0.000 0.000 0.330 189 R C -1.237 175.301 176.300 0.397 0.000 1.186 189 R CA 0.907 57.208 56.100 0.336 0.000 0.885 189 R CB -1.852 28.612 30.300 0.273 0.000 1.377 189 R HN 0.516 nan 8.270 nan 0.000 0.523 190 W N 1.307 122.654 121.300 0.079 0.000 2.359 190 W HA 0.401 5.061 4.660 0.000 0.000 0.344 190 W C 1.156 177.705 176.519 0.049 0.000 1.170 190 W CA -0.513 56.870 57.345 0.064 0.000 1.296 190 W CB 0.654 30.160 29.460 0.077 0.000 1.197 190 W HN 0.085 nan 8.180 nan 0.000 0.618 191 S N -0.063 115.781 115.700 0.240 0.000 2.617 191 S HA 0.180 4.650 4.470 0.000 0.000 0.269 191 S C 1.102 175.805 174.600 0.172 0.000 1.292 191 S CA -0.015 58.272 58.200 0.145 0.000 1.010 191 S CB 1.210 64.456 63.200 0.076 0.000 0.944 191 S HN 0.463 nan 8.310 nan 0.000 0.536 192 S N 1.816 117.584 115.700 0.113 0.000 2.447 192 S HA -0.156 4.314 4.470 0.000 0.000 0.233 192 S C 1.711 176.376 174.600 0.108 0.000 1.006 192 S CA 0.966 59.225 58.200 0.098 0.000 0.957 192 S CB -0.727 62.506 63.200 0.054 0.000 0.773 192 S HN 0.775 nan 8.310 nan 0.000 0.507 193 M N 1.503 121.162 119.600 0.098 0.000 2.156 193 M HA -0.044 4.436 4.480 0.000 0.000 0.264 193 M C 2.033 178.410 176.300 0.127 0.000 1.067 193 M CA 1.619 56.974 55.300 0.091 0.000 1.131 193 M CB -0.176 32.460 32.600 0.060 0.000 1.368 193 M HN 0.291 nan 8.290 nan 0.000 0.416 194 E N 0.417 120.704 120.200 0.145 0.000 2.106 194 E HA -0.174 4.176 4.350 0.000 0.000 0.192 194 E C 1.896 178.751 176.600 0.425 0.000 0.984 194 E CA 1.576 58.085 56.400 0.181 0.000 0.806 194 E CB -0.226 29.487 29.700 0.022 0.000 0.750 194 E HN 0.584 nan 8.360 nan 0.000 0.458 195 I N 0.394 121.224 120.570 0.433 0.000 2.226 195 I HA -0.263 3.907 4.170 0.000 0.000 0.245 195 I C 2.462 178.730 176.117 0.252 0.000 1.100 195 I CA 0.818 62.323 61.300 0.343 0.000 1.374 195 I CB -0.091 38.005 38.000 0.158 0.000 1.057 195 I HN 0.187 nan 8.210 nan 0.000 0.413 196 M N 0.668 120.391 119.600 0.205 0.000 2.175 196 M HA -0.186 4.294 4.480 0.000 0.000 0.264 196 M C 2.133 178.586 176.300 0.254 0.000 1.063 196 M CA 1.725 57.149 55.300 0.206 0.000 1.119 196 M CB -0.448 32.233 32.600 0.136 0.000 1.377 196 M HN 0.102 nan 8.290 nan 0.000 0.415 197 E N -0.447 119.886 120.200 0.221 0.000 2.085 197 E HA -0.222 4.128 4.350 0.000 0.000 0.194 197 E C 1.839 178.582 176.600 0.239 0.000 0.994 197 E CA 1.423 57.939 56.400 0.193 0.000 0.801 197 E CB -0.134 29.662 29.700 0.160 0.000 0.743 197 E HN 0.604 nan 8.360 nan 0.000 0.453 198 A N 0.680 123.707 122.820 0.344 0.000 1.845 198 A HA -0.236 4.084 4.320 0.000 0.000 0.215 198 A C 2.089 179.849 177.584 0.293 0.000 1.195 198 A CA 1.725 54.005 52.037 0.405 0.000 0.616 198 A CB -1.204 18.131 19.000 0.558 0.000 0.832 198 A HN 0.578 nan 8.150 nan 0.000 0.443 199 Y N 0.908 121.301 120.300 0.155 0.000 2.114 199 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 199 Y C 2.820 178.773 175.900 0.088 0.000 1.165 199 Y CA 1.985 60.139 58.100 0.090 0.000 1.148 199 Y CB -0.682 37.795 38.460 0.029 0.000 0.972 199 Y HN 0.296 nan 8.280 nan 0.000 0.504 200 S N -0.833 114.825 115.700 -0.069 0.000 2.370 200 S HA -0.183 4.287 4.470 0.000 0.000 0.226 200 S C 2.077 176.590 174.600 -0.145 0.000 1.033 200 S CA 1.579 59.693 58.200 -0.144 0.000 1.011 200 S CB -0.869 62.361 63.200 0.051 0.000 0.852 200 S HN 0.353 nan 8.310 nan 0.000 0.457 201 V N 1.911 121.825 119.914 -0.001 0.000 2.427 201 V HA -0.108 4.012 4.120 0.000 0.000 0.248 201 V C 2.782 178.930 176.094 0.089 0.000 1.051 201 V CA 1.668 64.017 62.300 0.081 0.000 1.048 201 V CB -1.241 30.713 31.823 0.219 0.000 0.666 201 V HN 0.607 nan 8.190 nan 0.000 0.456 202 A N -0.090 122.760 122.820 0.050 0.000 1.883 202 A HA -0.211 4.109 4.320 0.000 0.000 0.217 202 A C 2.329 179.878 177.584 -0.057 0.000 1.186 202 A CA 1.600 53.669 52.037 0.052 0.000 0.624 202 A CB -0.460 18.580 19.000 0.067 0.000 0.822 202 A HN 0.393 nan 8.150 nan 0.000 0.444 203 R N -0.607 119.751 120.500 -0.238 0.000 2.075 203 R HA -0.125 4.215 4.340 0.000 0.000 0.232 203 R C 2.294 178.482 176.300 -0.187 0.000 1.126 203 R CA 1.638 57.599 56.100 -0.233 0.000 0.963 203 R CB -1.047 29.036 30.300 -0.361 0.000 0.858 203 R HN 0.729 nan 8.270 nan 0.000 0.435 204 Q N 0.446 120.094 119.800 -0.255 0.000 2.014 204 Q HA -0.125 4.215 4.340 0.000 0.000 0.207 204 Q C 1.238 176.969 176.000 -0.449 0.000 0.993 204 Q CA 1.937 57.487 55.803 -0.420 0.000 0.850 204 Q CB -0.433 27.924 28.738 -0.634 0.000 0.916 204 Q HN 0.393 nan 8.270 nan 0.000 0.417 205 F N -0.165 119.764 119.950 -0.035 0.000 2.660 205 F HA 0.272 4.799 4.527 0.000 0.000 0.302 205 F C 0.469 176.255 175.800 -0.024 0.000 1.103 205 F CA 0.001 57.986 58.000 -0.025 0.000 1.340 205 F CB -0.141 38.847 39.000 -0.020 0.000 1.048 205 F HN 0.143 nan 8.300 nan 0.000 0.551 206 N N 1.629 120.376 118.700 0.078 0.000 2.738 206 N HA -0.202 4.538 4.740 0.000 0.000 0.249 206 N C -0.635 174.919 175.510 0.073 0.000 1.047 206 N CA 0.407 53.488 53.050 0.051 0.000 0.707 206 N CB -1.243 37.269 38.487 0.043 0.000 0.937 206 N HN 0.343 nan 8.380 nan 0.000 0.545 207 L N -0.494 120.784 121.223 0.092 0.000 2.805 207 L HA 0.580 4.920 4.340 0.000 0.000 0.242 207 L C 0.985 177.917 176.870 0.104 0.000 1.180 207 L CA -1.180 53.715 54.840 0.092 0.000 1.001 207 L CB 0.378 42.503 42.059 0.109 0.000 1.864 207 L HN -0.005 nan 8.230 nan 0.000 0.551 208 I N 2.027 122.687 120.570 0.150 0.000 2.339 208 I HA 0.271 4.441 4.170 0.000 0.000 0.290 208 I C -2.205 174.151 176.117 0.397 0.000 0.994 208 I CA -1.808 59.625 61.300 0.222 0.000 1.191 208 I CB 1.508 39.640 38.000 0.220 0.000 1.343 208 I HN 0.235 nan 8.210 nan 0.000 0.458 209 P HA 0.254 nan 4.420 nan 0.000 0.274 209 P C -2.638 174.622 177.300 -0.067 0.000 1.237 209 P CA -1.624 61.606 63.100 0.217 0.000 0.793 209 P CB 0.078 31.910 31.700 0.219 0.000 0.977 210 P HA 0.167 nan 4.420 nan 0.000 0.274 210 P C 0.484 177.429 177.300 -0.592 0.000 1.246 210 P CA -0.087 62.245 63.100 -1.279 0.000 0.795 210 P CB 0.842 31.490 31.700 -1.753 0.000 1.006 211 I N -2.392 117.860 120.570 -0.531 0.000 4.154 211 I HA 0.414 4.584 4.170 0.000 0.000 0.334 211 I C 0.132 176.087 176.117 -0.269 0.000 1.371 211 I CA -0.242 60.865 61.300 -0.322 0.000 1.110 211 I CB 0.415 38.254 38.000 -0.269 0.000 1.085 211 I HN 0.181 nan 8.210 nan 0.000 0.398 212 C N 1.407 120.529 119.300 -0.297 0.000 3.090 212 C HA 0.629 5.089 4.460 0.000 0.000 0.347 212 C C -1.355 173.609 174.990 -0.044 0.000 1.147 212 C CA -0.322 58.623 59.018 -0.121 0.000 1.305 212 C CB 1.631 29.362 27.740 -0.016 0.000 1.692 212 C HN 0.530 nan 8.230 nan 0.000 0.506 213 E N 3.146 123.352 120.200 0.010 0.000 2.187 213 E HA 0.452 4.802 4.350 0.000 0.000 0.268 213 E C -0.983 175.674 176.600 0.095 0.000 0.896 213 E CA 0.034 56.453 56.400 0.031 0.000 0.766 213 E CB 1.305 30.993 29.700 -0.021 0.000 1.142 213 E HN 0.691 nan 8.360 nan 0.000 0.408 214 Q N 2.863 122.731 119.800 0.113 0.000 2.421 214 Q HA 0.567 4.907 4.340 0.000 0.000 0.242 214 Q C -1.160 175.037 176.000 0.329 0.000 1.024 214 Q CA -0.607 55.270 55.803 0.122 0.000 0.891 214 Q CB 1.287 29.935 28.738 -0.150 0.000 1.222 214 Q HN 0.638 nan 8.270 nan 0.000 0.483 215 A N 3.220 126.121 122.820 0.134 0.000 2.340 215 A HA 0.344 4.664 4.320 0.000 0.000 0.331 215 A C -0.573 176.590 177.584 -0.702 0.000 1.140 215 A CA -0.680 51.317 52.037 -0.065 0.000 0.801 215 A CB 1.122 20.066 19.000 -0.093 0.000 1.234 215 A HN 0.746 nan 8.150 nan 0.000 0.469 216 E N 0.495 120.010 120.200 -1.142 0.000 2.376 216 E HA 0.268 4.618 4.350 0.000 0.000 0.266 216 E C -1.772 174.464 176.600 -0.606 0.000 1.009 216 E CA 0.256 55.688 56.400 -1.613 0.000 0.902 216 E CB 0.364 29.183 29.700 -1.467 0.000 0.972 216 E HN 0.522 nan 8.360 nan 0.000 0.439 217 Y N 5.099 125.050 120.300 -0.581 0.000 2.323 217 Y HA 0.267 4.817 4.550 0.000 0.000 0.322 217 Y C -1.535 174.293 175.900 -0.120 0.000 1.133 217 Y CA -0.581 57.318 58.100 -0.336 0.000 1.093 217 Y CB 0.676 39.000 38.460 -0.227 0.000 1.203 217 Y HN 0.745 nan 8.280 nan 0.000 0.427 218 H N 2.060 120.914 119.070 -0.360 0.000 2.932 218 H HA 0.389 4.945 4.556 0.000 0.000 0.307 218 H C 0.043 175.182 175.328 -0.315 0.000 1.391 218 H CA -1.085 54.770 56.048 -0.321 0.000 1.130 218 H CB 0.638 30.290 29.762 -0.183 0.000 1.836 218 H HN 0.471 nan 8.280 nan 0.000 0.522 219 M N -0.263 119.134 119.600 -0.338 0.000 2.426 219 M HA -0.043 4.437 4.480 0.000 0.000 0.261 219 M C 0.188 176.285 176.300 -0.338 0.000 1.068 219 M CA 2.022 56.870 55.300 -0.753 0.000 1.066 219 M CB -0.361 31.521 32.600 -1.196 0.000 1.399 219 M HN 0.499 nan 8.290 nan 0.000 0.449 220 F N -1.690 118.435 119.950 0.292 0.000 2.654 220 F HA 0.243 4.770 4.527 0.000 0.000 0.303 220 F C 0.587 176.453 175.800 0.111 0.000 1.099 220 F CA -0.670 57.457 58.000 0.212 0.000 1.270 220 F CB 0.607 39.747 39.000 0.233 0.000 1.024 220 F HN -0.014 nan 8.300 nan 0.000 0.548 221 Q N 0.853 120.628 119.800 -0.042 0.000 2.961 221 Q HA 0.319 4.659 4.340 0.000 0.000 0.223 221 Q C -0.081 175.893 176.000 -0.042 0.000 0.859 221 Q CA -0.080 55.614 55.803 -0.181 0.000 0.771 221 Q CB 0.720 29.103 28.738 -0.593 0.000 1.389 221 Q HN 0.316 nan 8.270 nan 0.000 0.460 222 R N 1.161 121.735 120.500 0.123 0.000 2.435 222 R HA 0.197 4.537 4.340 0.000 0.000 0.221 222 R C 1.137 177.534 176.300 0.162 0.000 0.885 222 R CA -0.399 55.873 56.100 0.287 0.000 1.018 222 R CB 0.482 30.988 30.300 0.344 0.000 1.259 222 R HN 0.368 nan 8.270 nan 0.000 0.597 223 E N 2.524 122.780 120.200 0.094 0.000 2.041 223 E HA -0.299 4.051 4.350 0.000 0.000 0.227 223 E C 1.575 178.179 176.600 0.006 0.000 1.039 223 E CA 1.709 58.140 56.400 0.053 0.000 0.904 223 E CB -0.081 29.646 29.700 0.045 0.000 0.808 223 E HN 0.114 nan 8.360 nan 0.000 0.510 224 K N 0.021 120.414 120.400 -0.012 0.000 2.052 224 K HA -0.205 4.115 4.320 0.000 0.000 0.215 224 K C 2.246 178.780 176.600 -0.111 0.000 1.053 224 K CA 2.165 58.426 56.287 -0.042 0.000 0.934 224 K CB -0.266 32.214 32.500 -0.034 0.000 0.717 224 K HN 0.039 nan 8.250 nan 0.000 0.450 225 V N 1.152 120.946 119.914 -0.200 0.000 2.295 225 V HA -0.221 3.899 4.120 0.000 0.000 0.246 225 V C 2.055 177.931 176.094 -0.365 0.000 1.049 225 V CA 2.054 64.114 62.300 -0.400 0.000 1.024 225 V CB -0.421 30.858 31.823 -0.907 0.000 0.648 225 V HN 0.400 nan 8.190 nan 0.000 0.447 226 E N -0.719 119.320 120.200 -0.267 0.000 2.158 226 E HA -0.089 4.261 4.350 0.000 0.000 0.191 226 E C 2.082 178.625 176.600 -0.095 0.000 0.982 226 E CA 1.050 57.345 56.400 -0.174 0.000 0.823 226 E CB 0.165 29.827 29.700 -0.064 0.000 0.766 226 E HN 0.449 nan 8.360 nan 0.000 0.468 227 V N 0.641 120.521 119.914 -0.057 0.000 2.484 227 V HA -0.130 3.990 4.120 0.000 0.000 0.236 227 V C 1.973 178.053 176.094 -0.022 0.000 1.062 227 V CA 1.097 63.383 62.300 -0.022 0.000 1.081 227 V CB -0.232 31.598 31.823 0.012 0.000 0.751 227 V HN 0.111 nan 8.190 nan 0.000 0.484 228 Q N -0.163 119.624 119.800 -0.022 0.000 2.187 228 Q HA 0.035 4.375 4.340 0.000 0.000 0.199 228 Q C 2.184 178.170 176.000 -0.023 0.000 0.957 228 Q CA 1.132 56.928 55.803 -0.011 0.000 0.857 228 Q CB -0.017 28.723 28.738 0.002 0.000 0.929 228 Q HN 0.508 nan 8.270 nan 0.000 0.453 229 L N 0.313 121.501 121.223 -0.058 0.000 2.179 229 L HA -0.042 4.298 4.340 0.000 0.000 0.208 229 L C -0.674 176.160 176.870 -0.061 0.000 1.096 229 L CA 0.641 55.440 54.840 -0.068 0.000 0.779 229 L CB -1.296 40.693 42.059 -0.116 0.000 0.922 229 L HN 0.114 nan 8.230 nan 0.000 0.443 230 P HA -0.209 nan 4.420 nan 0.000 0.218 230 P C 1.340 178.670 177.300 0.050 0.000 1.148 230 P CA 1.198 64.263 63.100 -0.059 0.000 0.822 230 P CB 0.142 31.811 31.700 -0.052 0.000 0.784 231 E N 0.356 120.588 120.200 0.054 0.000 2.038 231 E HA -0.190 4.160 4.350 0.000 0.000 0.195 231 E C 1.863 178.488 176.600 0.041 0.000 1.000 231 E CA 1.397 57.843 56.400 0.076 0.000 0.803 231 E CB -1.310 28.413 29.700 0.037 0.000 0.750 231 E HN 0.104 nan 8.360 nan 0.000 0.448 232 L N -0.199 121.022 121.223 -0.004 0.000 2.127 232 L HA -0.134 4.206 4.340 0.000 0.000 0.211 232 L C 2.518 179.332 176.870 -0.093 0.000 1.089 232 L CA 1.371 56.176 54.840 -0.058 0.000 0.757 232 L CB -0.566 41.459 42.059 -0.056 0.000 0.899 232 L HN 0.252 nan 8.230 nan 0.000 0.434 233 F N 0.105 119.928 119.950 -0.213 0.000 2.134 233 F HA -0.227 4.300 4.527 0.000 0.000 0.299 233 F C 2.710 178.329 175.800 -0.302 0.000 1.097 233 F CA 1.639 59.461 58.000 -0.298 0.000 1.264 233 F CB -0.178 38.574 39.000 -0.414 0.000 1.001 233 F HN 0.122 nan 8.300 nan 0.000 0.479 234 H N -0.222 118.874 119.070 0.043 0.000 2.470 234 H HA -0.008 4.548 4.556 0.000 0.000 0.289 234 H C 2.117 177.360 175.328 -0.142 0.000 1.033 234 H CA 1.140 57.162 56.048 -0.044 0.000 1.331 234 H CB -0.151 29.647 29.762 0.060 0.000 1.414 234 H HN 0.346 nan 8.280 nan 0.000 0.545 235 K N 1.071 121.443 120.400 -0.046 0.000 2.044 235 K HA 0.022 4.342 4.320 0.000 0.000 0.204 235 K C 1.581 178.032 176.600 -0.248 0.000 1.045 235 K CA 0.967 57.184 56.287 -0.116 0.000 0.951 235 K CB 0.272 32.712 32.500 -0.100 0.000 0.738 235 K HN 0.271 nan 8.250 nan 0.000 0.443 236 I N -3.685 116.681 120.570 -0.341 0.000 3.947 236 I HA 0.425 4.595 4.170 0.000 0.000 0.327 236 I C 0.466 176.351 176.117 -0.386 0.000 1.519 236 I CA 0.018 61.031 61.300 -0.478 0.000 1.122 236 I CB 1.009 38.516 38.000 -0.821 0.000 1.146 236 I HN 0.292 nan 8.210 nan 0.000 0.442 237 G N 1.832 110.370 108.800 -0.437 0.000 2.166 237 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 237 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 237 G C 0.218 174.862 174.900 -0.426 0.000 0.986 237 G CA 0.316 45.082 45.100 -0.557 0.000 0.683 237 G HN 0.352 nan 8.290 nan 0.000 0.527 238 V N 1.152 120.892 119.914 -0.290 0.000 2.479 238 V HA 0.543 4.663 4.120 0.000 0.000 0.281 238 V C 1.391 177.479 176.094 -0.010 0.000 1.031 238 V CA 0.393 62.593 62.300 -0.167 0.000 1.038 238 V CB 0.897 32.626 31.823 -0.156 0.000 0.981 238 V HN 0.636 nan 8.190 nan 0.000 0.478 239 G N 3.506 112.317 108.800 0.018 0.000 2.502 239 G HA2 0.679 4.639 3.960 0.000 0.000 0.305 239 G HA3 0.679 4.639 3.960 0.000 0.000 0.305 239 G C -0.486 174.415 174.900 0.002 0.000 1.190 239 G CA -0.196 44.970 45.100 0.109 0.000 0.933 239 G HN 1.081 nan 8.290 nan 0.000 0.503 240 A N 0.323 123.117 122.820 -0.043 0.000 2.343 240 A HA 0.704 5.024 4.320 0.000 0.000 0.316 240 A C -0.445 177.109 177.584 -0.051 0.000 1.104 240 A CA -0.593 51.404 52.037 -0.065 0.000 0.768 240 A CB 1.380 20.294 19.000 -0.143 0.000 1.213 240 A HN 0.719 nan 8.150 nan 0.000 0.456 241 M N 3.755 123.354 119.600 -0.001 0.000 2.078 241 M HA 0.404 4.884 4.480 0.000 0.000 0.320 241 M C -0.080 176.246 176.300 0.044 0.000 0.969 241 M CA -0.223 55.088 55.300 0.018 0.000 0.929 241 M CB 1.218 33.849 32.600 0.052 0.000 1.504 241 M HN 0.837 nan 8.290 nan 0.000 0.419 242 T N 2.708 117.284 114.554 0.037 0.000 2.928 242 T HA 0.667 5.017 4.350 0.000 0.000 0.284 242 T C -0.632 174.162 174.700 0.157 0.000 1.008 242 T CA -0.704 61.419 62.100 0.039 0.000 1.057 242 T CB 0.947 69.846 68.868 0.051 0.000 1.018 242 T HN 0.794 nan 8.240 nan 0.000 0.493 243 W N -0.792 120.549 121.300 0.069 0.000 2.850 243 W HA 0.593 5.253 4.660 0.000 0.000 0.349 243 W C -0.397 176.219 176.519 0.162 0.000 1.133 243 W CA -1.406 55.990 57.345 0.085 0.000 1.117 243 W CB 0.111 29.592 29.460 0.035 0.000 1.442 243 W HN 0.815 nan 8.180 nan 0.000 0.575 244 S N 1.810 117.830 115.700 0.532 0.000 3.628 244 S HA -0.161 4.309 4.470 0.000 0.000 0.373 244 S C -0.977 173.804 174.600 0.301 0.000 0.968 244 S CA 0.788 59.264 58.200 0.459 0.000 1.215 244 S CB -1.217 62.364 63.200 0.635 0.000 0.912 244 S HN 0.514 nan 8.310 nan 0.000 0.495 245 P HA -0.070 nan 4.420 nan 0.000 0.221 245 P C 0.746 178.086 177.300 0.067 0.000 1.145 245 P CA 1.011 64.190 63.100 0.132 0.000 0.795 245 P CB 0.014 31.779 31.700 0.108 0.000 0.775 246 L N -1.800 119.456 121.223 0.056 0.000 2.910 246 L HA 0.455 4.795 4.340 0.000 0.000 0.252 246 L C 0.814 177.643 176.870 -0.067 0.000 1.195 246 L CA -0.172 54.655 54.840 -0.021 0.000 1.003 246 L CB -0.327 41.745 42.059 0.021 0.000 1.328 246 L HN -0.150 nan 8.230 nan 0.000 0.540 247 A N -1.052 121.692 122.820 -0.128 0.000 2.791 247 A HA -0.296 4.024 4.320 0.000 0.000 0.292 247 A C 1.154 178.788 177.584 0.083 0.000 1.487 247 A CA 0.562 52.486 52.037 -0.187 0.000 0.760 247 A CB -2.234 16.490 19.000 -0.460 0.000 1.031 247 A HN 0.682 nan 8.150 nan 0.000 0.503 248 C N -4.294 115.114 119.300 0.180 0.000 4.552 248 C HA 0.090 4.550 4.460 0.000 0.000 0.268 248 C C 2.605 177.659 174.990 0.107 0.000 1.288 248 C CA 1.371 60.490 59.018 0.168 0.000 1.776 248 C CB -1.941 25.902 27.740 0.171 0.000 1.415 248 C HN 2.925 nan 8.230 nan 0.000 0.729 249 G N -0.835 108.030 108.800 0.108 0.000 2.238 249 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 249 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 249 G C 0.554 175.562 174.900 0.180 0.000 0.996 249 G CA 0.383 45.555 45.100 0.121 0.000 0.632 249 G HN 0.580 nan 8.290 nan 0.000 0.503 250 I N 0.985 121.675 120.570 0.199 0.000 2.151 250 I HA -0.231 3.939 4.170 0.000 0.000 0.243 250 I C 2.656 178.864 176.117 0.153 0.000 1.080 250 I CA 1.875 63.308 61.300 0.222 0.000 1.339 250 I CB -0.365 37.706 38.000 0.117 0.000 1.039 250 I HN 0.159 nan 8.210 nan 0.000 0.409 251 V N 0.957 120.905 119.914 0.056 0.000 3.241 251 V HA -0.202 3.918 4.120 0.000 0.000 0.269 251 V C 2.470 178.558 176.094 -0.011 0.000 1.151 251 V CA 1.736 64.027 62.300 -0.015 0.000 1.158 251 V CB -0.842 30.891 31.823 -0.150 0.000 0.764 251 V HN 0.608 nan 8.190 nan 0.000 0.508 252 S N 0.208 115.915 115.700 0.011 0.000 2.387 252 S HA 0.096 4.566 4.470 0.000 0.000 0.226 252 S C 1.840 176.428 174.600 -0.021 0.000 1.026 252 S CA 1.323 59.514 58.200 -0.015 0.000 0.972 252 S CB 0.173 63.354 63.200 -0.032 0.000 0.814 252 S HN 1.090 nan 8.310 nan 0.000 0.477 253 G N 1.967 110.768 108.800 0.002 0.000 2.213 253 G HA2 -0.316 3.644 3.960 0.000 0.000 0.226 253 G HA3 -0.316 3.644 3.960 0.000 0.000 0.226 253 G C 0.834 175.703 174.900 -0.051 0.000 0.992 253 G CA 0.455 45.554 45.100 -0.001 0.000 0.632 253 G HN 0.768 nan 8.290 nan 0.000 0.511 254 K N -0.260 120.049 120.400 -0.152 0.000 2.286 254 K HA -0.042 4.278 4.320 0.000 0.000 0.203 254 K C 1.234 177.620 176.600 -0.356 0.000 1.045 254 K CA 1.556 57.663 56.287 -0.300 0.000 0.935 254 K CB -0.294 31.927 32.500 -0.466 0.000 0.737 254 K HN 0.440 nan 8.250 nan 0.000 0.460 255 Y N 1.558 121.843 120.300 -0.025 0.000 2.801 255 Y HA 0.096 4.646 4.550 0.000 0.000 0.340 255 Y C 1.068 176.952 175.900 -0.026 0.000 1.088 255 Y CA -0.661 57.420 58.100 -0.031 0.000 1.444 255 Y CB 0.024 38.461 38.460 -0.039 0.000 1.251 255 Y HN 0.199 nan 8.280 nan 0.000 0.522 256 D N 0.545 120.981 120.400 0.059 0.000 2.077 256 D HA -0.187 4.453 4.640 0.000 0.000 0.196 256 D C 2.133 178.453 176.300 0.033 0.000 0.986 256 D CA 2.083 56.106 54.000 0.038 0.000 0.829 256 D CB 0.169 40.973 40.800 0.008 0.000 0.983 256 D HN 0.239 nan 8.370 nan 0.000 0.453 257 S N -1.822 113.891 115.700 0.021 0.000 2.556 257 S HA 0.523 4.993 4.470 0.000 0.000 0.216 257 S C 0.869 175.483 174.600 0.023 0.000 0.970 257 S CA 0.313 58.522 58.200 0.014 0.000 0.912 257 S CB 1.027 64.227 63.200 0.000 0.000 0.790 257 S HN 0.500 nan 8.310 nan 0.000 0.504 258 G N 1.114 109.944 108.800 0.051 0.000 2.513 258 G HA2 0.252 4.212 3.960 0.000 0.000 0.182 258 G HA3 0.252 4.212 3.960 0.000 0.000 0.182 258 G C -1.712 173.272 174.900 0.140 0.000 1.190 258 G CA -0.623 44.515 45.100 0.064 0.000 0.987 258 G HN 0.167 nan 8.290 nan 0.000 0.479 259 I N 3.661 124.289 120.570 0.097 0.000 2.377 259 I HA 0.310 4.480 4.170 0.000 0.000 0.282 259 I C -1.668 174.471 176.117 0.037 0.000 1.091 259 I CA -1.864 59.521 61.300 0.142 0.000 1.207 259 I CB -0.201 37.840 38.000 0.068 0.000 1.429 259 I HN 0.256 nan 8.210 nan 0.000 0.491 260 P HA 0.223 nan 4.420 nan 0.000 0.271 260 P C -2.696 174.544 177.300 -0.100 0.000 1.233 260 P CA -1.134 61.914 63.100 -0.088 0.000 0.789 260 P CB -0.420 31.186 31.700 -0.157 0.000 0.951 261 P HA 0.071 nan 4.420 nan 0.000 0.271 261 P C -0.623 176.570 177.300 -0.178 0.000 1.220 261 P CA 0.357 63.296 63.100 -0.268 0.000 0.768 261 P CB -0.190 31.346 31.700 -0.273 0.000 0.848 262 Y N -0.747 119.527 120.300 -0.043 0.000 4.907 262 Y HA -0.274 4.276 4.550 0.000 0.000 0.246 262 Y C 1.033 176.894 175.900 -0.064 0.000 0.968 262 Y CA 1.002 59.072 58.100 -0.050 0.000 1.961 262 Y CB -2.830 35.599 38.460 -0.051 0.000 1.487 262 Y HN 0.396 nan 8.280 nan 0.000 0.575 263 S N 0.393 116.108 115.700 0.024 0.000 2.600 263 S HA 0.254 4.724 4.470 0.000 0.000 0.265 263 S C 1.386 176.001 174.600 0.025 0.000 1.325 263 S CA -0.129 58.078 58.200 0.012 0.000 1.002 263 S CB 1.654 64.856 63.200 0.003 0.000 0.921 263 S HN 0.461 nan 8.310 nan 0.000 0.554 264 R N 0.801 121.306 120.500 0.008 0.000 2.096 264 R HA -0.071 4.269 4.340 0.000 0.000 0.235 264 R C 2.193 178.404 176.300 -0.149 0.000 1.127 264 R CA 1.319 57.315 56.100 -0.173 0.000 0.968 264 R CB -1.011 29.111 30.300 -0.296 0.000 0.861 264 R HN 0.854 nan 8.270 nan 0.000 0.440 265 A N 0.333 123.130 122.820 -0.038 0.000 2.172 265 A HA -0.104 4.216 4.320 0.000 0.000 0.216 265 A C 1.906 179.458 177.584 -0.054 0.000 1.154 265 A CA 1.475 53.431 52.037 -0.135 0.000 0.701 265 A CB -0.359 18.474 19.000 -0.279 0.000 0.789 265 A HN 0.557 nan 8.150 nan 0.000 0.465 266 S N -1.029 114.670 115.700 -0.003 0.000 2.593 266 S HA 0.316 4.786 4.470 0.000 0.000 0.217 266 S C 0.364 174.955 174.600 -0.016 0.000 0.966 266 S CA -0.360 57.828 58.200 -0.020 0.000 0.914 266 S CB -0.484 62.691 63.200 -0.041 0.000 0.776 266 S HN 0.344 nan 8.310 nan 0.000 0.523 267 L N 2.498 123.725 121.223 0.007 0.000 2.305 267 L HA 0.390 4.730 4.340 0.000 0.000 0.281 267 L C 0.595 177.528 176.870 0.104 0.000 1.085 267 L CA -0.704 54.179 54.840 0.073 0.000 0.813 267 L CB 0.790 42.920 42.059 0.118 0.000 1.157 267 L HN 0.087 nan 8.230 nan 0.000 0.436 268 K N 2.307 122.748 120.400 0.068 0.000 2.412 268 K HA 0.181 4.501 4.320 0.000 0.000 0.281 268 K C 0.807 177.418 176.600 0.018 0.000 1.027 268 K CA 1.041 57.346 56.287 0.029 0.000 0.989 268 K CB 0.659 33.171 32.500 0.019 0.000 0.935 268 K HN 0.846 nan 8.250 nan 0.000 0.475 269 G N 4.063 112.826 108.800 -0.062 0.000 2.218 269 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 269 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 269 G C 0.138 174.744 174.900 -0.490 0.000 0.994 269 G CA 0.029 44.995 45.100 -0.224 0.000 0.637 269 G HN 0.606 nan 8.290 nan 0.000 0.505 270 Y N 1.032 121.281 120.300 -0.084 0.000 2.720 270 Y HA 0.398 4.948 4.550 0.000 0.000 0.268 270 Y C 2.109 177.686 175.900 -0.537 0.000 1.142 270 Y CA 0.193 58.088 58.100 -0.342 0.000 1.193 270 Y CB 0.495 38.736 38.460 -0.365 0.000 1.176 270 Y HN 0.308 nan 8.280 nan 0.000 0.542 271 Q N 0.429 120.108 119.800 -0.202 0.000 2.234 271 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 271 Q C 1.793 177.698 176.000 -0.159 0.000 0.980 271 Q CA 1.904 57.621 55.803 -0.144 0.000 0.869 271 Q CB -0.210 28.506 28.738 -0.036 0.000 0.912 271 Q HN 0.818 nan 8.270 nan 0.000 0.436 272 W N 0.009 121.311 121.300 0.004 0.000 2.402 272 W HA -0.136 4.524 4.660 0.000 0.000 0.286 272 W C 1.423 177.956 176.519 0.023 0.000 1.221 272 W CA 0.278 57.632 57.345 0.014 0.000 1.257 272 W CB -0.777 28.699 29.460 0.026 0.000 1.120 272 W HN 0.161 nan 8.180 nan 0.000 0.551 273 L N 2.051 122.595 121.223 -1.132 0.000 2.156 273 L HA -0.026 4.314 4.340 0.000 0.000 0.208 273 L C 2.691 179.262 176.870 -0.499 0.000 1.095 273 L CA 1.915 56.167 54.840 -0.980 0.000 0.770 273 L CB -0.836 40.424 42.059 -1.332 0.000 0.914 273 L HN -0.142 nan 8.230 nan 0.000 0.439 274 K N -0.466 119.691 120.400 -0.406 0.000 2.057 274 K HA -0.170 4.150 4.320 0.000 0.000 0.206 274 K C 1.535 178.023 176.600 -0.187 0.000 1.050 274 K CA 1.716 57.835 56.287 -0.281 0.000 0.935 274 K CB -0.139 32.247 32.500 -0.189 0.000 0.715 274 K HN 0.371 nan 8.250 nan 0.000 0.439 275 D N 1.022 121.350 120.400 -0.119 0.000 2.144 275 D HA -0.139 4.501 4.640 0.000 0.000 0.199 275 D C 1.893 178.163 176.300 -0.050 0.000 0.984 275 D CA 0.878 54.846 54.000 -0.054 0.000 0.834 275 D CB 0.006 40.809 40.800 0.004 0.000 0.955 275 D HN 0.175 nan 8.370 nan 0.000 0.465 276 K N 0.666 121.040 120.400 -0.044 0.000 2.009 276 K HA -0.101 4.219 4.320 0.000 0.000 0.210 276 K C 2.421 178.967 176.600 -0.090 0.000 1.049 276 K CA 0.649 56.922 56.287 -0.023 0.000 0.929 276 K CB -0.516 32.002 32.500 0.030 0.000 0.714 276 K HN 0.271 nan 8.250 nan 0.000 0.440 277 I N 1.218 121.683 120.570 -0.176 0.000 2.179 277 I HA -0.268 3.902 4.170 0.000 0.000 0.242 277 I C 2.268 178.309 176.117 -0.127 0.000 1.088 277 I CA 1.219 62.394 61.300 -0.209 0.000 1.357 277 I CB -0.288 37.452 38.000 -0.434 0.000 1.051 277 I HN 0.050 nan 8.210 nan 0.000 0.409 278 L N 0.305 121.461 121.223 -0.111 0.000 2.418 278 L HA 0.010 4.350 4.340 0.000 0.000 0.218 278 L C 1.640 178.482 176.870 -0.048 0.000 1.125 278 L CA -0.095 54.706 54.840 -0.065 0.000 0.835 278 L CB -0.596 41.428 42.059 -0.058 0.000 0.953 278 L HN 0.312 nan 8.230 nan 0.000 0.454 279 S N -0.655 115.016 115.700 -0.048 0.000 2.596 279 S HA -0.080 4.390 4.470 0.000 0.000 0.260 279 S C 1.154 175.732 174.600 -0.037 0.000 1.336 279 S CA -0.294 57.886 58.200 -0.033 0.000 0.993 279 S CB 1.163 64.349 63.200 -0.023 0.000 0.923 279 S HN 0.290 nan 8.310 nan 0.000 0.567 280 E N 0.323 120.505 120.200 -0.030 0.000 2.058 280 E HA -0.260 4.090 4.350 0.000 0.000 0.194 280 E C 1.811 178.383 176.600 -0.047 0.000 0.997 280 E CA 1.672 58.052 56.400 -0.033 0.000 0.801 280 E CB -0.263 29.422 29.700 -0.025 0.000 0.746 280 E HN 0.804 nan 8.360 nan 0.000 0.450 281 E N -0.028 120.142 120.200 -0.050 0.000 2.110 281 E HA -0.111 4.239 4.350 0.000 0.000 0.193 281 E C 1.870 178.404 176.600 -0.110 0.000 0.988 281 E CA 1.597 57.952 56.400 -0.074 0.000 0.804 281 E CB -0.760 28.904 29.700 -0.060 0.000 0.745 281 E HN 0.350 nan 8.360 nan 0.000 0.458 282 G N -0.160 108.585 108.800 -0.092 0.000 2.422 282 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 282 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 282 G C 1.756 176.597 174.900 -0.099 0.000 1.146 282 G CA 0.720 45.753 45.100 -0.110 0.000 0.769 282 G HN 0.158 nan 8.290 nan 0.000 0.547 283 R N 0.171 120.628 120.500 -0.072 0.000 2.092 283 R HA 0.144 4.484 4.340 0.000 0.000 0.231 283 R C 2.739 179.001 176.300 -0.062 0.000 1.119 283 R CA 0.813 56.883 56.100 -0.051 0.000 0.970 283 R CB -0.372 29.906 30.300 -0.037 0.000 0.864 283 R HN 0.304 nan 8.270 nan 0.000 0.440 284 R N 0.010 120.460 120.500 -0.083 0.000 2.083 284 R HA -0.175 4.165 4.340 0.000 0.000 0.237 284 R C 2.263 178.489 176.300 -0.124 0.000 1.137 284 R CA 1.918 57.964 56.100 -0.091 0.000 0.951 284 R CB -0.255 29.985 30.300 -0.101 0.000 0.851 284 R HN 0.395 nan 8.270 nan 0.000 0.434 285 Q N 0.161 119.829 119.800 -0.221 0.000 2.050 285 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 285 Q C 2.178 178.138 176.000 -0.068 0.000 0.980 285 Q CA 1.251 56.860 55.803 -0.323 0.000 0.840 285 Q CB -0.154 28.189 28.738 -0.658 0.000 0.898 285 Q HN 0.174 nan 8.270 nan 0.000 0.424 286 Q N 0.602 120.377 119.800 -0.041 0.000 2.173 286 Q HA -0.208 4.132 4.340 0.000 0.000 0.208 286 Q C 1.839 177.853 176.000 0.023 0.000 0.989 286 Q CA 1.943 57.758 55.803 0.021 0.000 0.872 286 Q CB -0.410 28.337 28.738 0.015 0.000 0.909 286 Q HN 0.445 nan 8.270 nan 0.000 0.420 287 A N 0.102 122.924 122.820 0.002 0.000 1.897 287 A HA -0.161 4.159 4.320 0.000 0.000 0.215 287 A C 1.880 179.476 177.584 0.020 0.000 1.181 287 A CA 1.450 53.490 52.037 0.006 0.000 0.620 287 A CB -0.334 18.662 19.000 -0.006 0.000 0.821 287 A HN 0.299 nan 8.150 nan 0.000 0.443 288 K N -0.132 120.289 120.400 0.035 0.000 2.147 288 K HA -0.041 4.279 4.320 0.000 0.000 0.205 288 K C 1.797 178.435 176.600 0.062 0.000 1.049 288 K CA 1.083 57.406 56.287 0.060 0.000 0.936 288 K CB -0.423 32.145 32.500 0.115 0.000 0.722 288 K HN 0.492 nan 8.250 nan 0.000 0.446 289 L N 1.180 122.453 121.223 0.084 0.000 2.042 289 L HA -0.233 4.107 4.340 0.000 0.000 0.210 289 L C 2.356 179.234 176.870 0.013 0.000 1.076 289 L CA 1.193 56.063 54.840 0.050 0.000 0.749 289 L CB -0.534 41.565 42.059 0.067 0.000 0.893 289 L HN 0.111 nan 8.230 nan 0.000 0.432 290 K N 0.530 120.939 120.400 0.015 0.000 2.020 290 K HA -0.199 4.121 4.320 0.000 0.000 0.212 290 K C 1.893 178.493 176.600 -0.001 0.000 1.050 290 K CA 1.570 57.860 56.287 0.005 0.000 0.929 290 K CB -0.461 32.043 32.500 0.006 0.000 0.714 290 K HN 0.476 nan 8.250 nan 0.000 0.443 291 E N 0.856 121.057 120.200 0.002 0.000 2.058 291 E HA -0.169 4.181 4.350 0.000 0.000 0.194 291 E C 2.305 178.897 176.600 -0.014 0.000 0.997 291 E CA 1.009 57.407 56.400 -0.003 0.000 0.801 291 E CB -0.270 29.431 29.700 0.002 0.000 0.746 291 E HN 0.198 nan 8.360 nan 0.000 0.450 292 L N 0.852 122.059 121.223 -0.027 0.000 2.042 292 L HA -0.248 4.092 4.340 0.000 0.000 0.210 292 L C 2.742 179.587 176.870 -0.042 0.000 1.076 292 L CA 1.152 55.960 54.840 -0.054 0.000 0.749 292 L CB -0.373 41.630 42.059 -0.093 0.000 0.893 292 L HN 0.153 nan 8.230 nan 0.000 0.432 293 Q N 0.324 120.106 119.800 -0.030 0.000 2.376 293 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 293 Q C 1.927 177.917 176.000 -0.017 0.000 0.986 293 Q CA 1.747 57.536 55.803 -0.023 0.000 0.886 293 Q CB -0.154 28.575 28.738 -0.016 0.000 0.927 293 Q HN 0.478 nan 8.270 nan 0.000 0.457 294 A N -0.236 122.576 122.820 -0.015 0.000 1.854 294 A HA -0.089 4.231 4.320 0.000 0.000 0.214 294 A C 1.870 179.448 177.584 -0.009 0.000 1.192 294 A CA 1.357 53.389 52.037 -0.009 0.000 0.611 294 A CB -0.554 18.443 19.000 -0.006 0.000 0.832 294 A HN 0.388 nan 8.150 nan 0.000 0.442 295 I N 0.707 121.270 120.570 -0.011 0.000 2.208 295 I HA -0.243 3.927 4.170 0.000 0.000 0.245 295 I C 2.843 178.955 176.117 -0.007 0.000 1.097 295 I CA 1.389 62.685 61.300 -0.007 0.000 1.363 295 I CB -0.755 37.239 38.000 -0.010 0.000 1.051 295 I HN 0.306 nan 8.210 nan 0.000 0.413 296 A N -0.080 122.732 122.820 -0.015 0.000 1.858 296 A HA -0.273 4.047 4.320 0.000 0.000 0.216 296 A C 2.384 179.964 177.584 -0.007 0.000 1.190 296 A CA 1.984 54.013 52.037 -0.012 0.000 0.617 296 A CB -0.858 18.130 19.000 -0.021 0.000 0.827 296 A HN 0.455 nan 8.150 nan 0.000 0.443 297 E N -0.783 119.412 120.200 -0.008 0.000 2.160 297 E HA -0.236 4.114 4.350 0.000 0.000 0.195 297 E C 2.262 178.860 176.600 -0.003 0.000 0.991 297 E CA 1.364 57.761 56.400 -0.006 0.000 0.810 297 E CB -0.089 29.607 29.700 -0.007 0.000 0.742 297 E HN 0.585 nan 8.360 nan 0.000 0.466 298 R N 0.106 120.604 120.500 -0.002 0.000 2.073 298 R HA -0.076 4.264 4.340 0.000 0.000 0.229 298 R C 2.142 178.443 176.300 0.002 0.000 1.120 298 R CA 1.018 57.118 56.100 0.000 0.000 0.967 298 R CB -0.128 30.173 30.300 0.002 0.000 0.862 298 R HN 0.215 nan 8.270 nan 0.000 0.436 299 L N -0.270 120.955 121.223 0.003 0.000 2.465 299 L HA 0.104 4.444 4.340 0.000 0.000 0.224 299 L C 1.200 178.072 176.870 0.004 0.000 1.145 299 L CA 0.789 55.633 54.840 0.006 0.000 0.834 299 L CB 0.059 42.124 42.059 0.010 0.000 0.944 299 L HN 0.666 nan 8.230 nan 0.000 0.451 300 G N -0.386 108.414 108.800 0.001 0.000 2.132 300 G HA2 -0.268 3.692 3.960 0.000 0.000 0.234 300 G HA3 -0.268 3.692 3.960 0.000 0.000 0.234 300 G C 0.195 175.095 174.900 -0.000 0.000 0.989 300 G CA 0.028 45.128 45.100 0.000 0.000 0.676 300 G HN 0.463 nan 8.290 nan 0.000 0.522 301 C N -1.254 118.046 119.300 -0.000 0.000 3.157 301 C HA 1.012 5.472 4.460 0.000 0.000 0.368 301 C C 0.963 175.950 174.990 -0.004 0.000 1.623 301 C CA 0.138 59.156 59.018 -0.000 0.000 1.530 301 C CB 1.363 29.106 27.740 0.004 0.000 2.152 301 C HN 1.345 nan 8.230 nan 0.000 0.456 302 T N -1.032 113.519 114.554 -0.004 0.000 2.912 302 T HA 0.406 4.756 4.350 0.000 0.000 0.280 302 T C 0.669 175.361 174.700 -0.015 0.000 0.989 302 T CA -0.345 61.749 62.100 -0.009 0.000 0.995 302 T CB 0.963 69.826 68.868 -0.008 0.000 1.077 302 T HN 0.945 nan 8.240 nan 0.000 0.531 303 L N 1.672 122.881 121.223 -0.023 0.000 2.046 303 L HA 0.209 4.549 4.340 0.000 0.000 0.208 303 L C -0.939 175.908 176.870 -0.038 0.000 1.077 303 L CA 1.475 56.293 54.840 -0.036 0.000 0.747 303 L CB -1.746 40.288 42.059 -0.041 0.000 0.896 303 L HN 0.544 nan 8.230 nan 0.000 0.432 304 P HA -0.181 nan 4.420 nan 0.000 0.216 304 P C 1.521 178.820 177.300 -0.002 0.000 1.153 304 P CA 1.479 64.569 63.100 -0.016 0.000 0.848 304 P CB -0.040 31.656 31.700 -0.006 0.000 0.787 305 Q N -1.111 118.690 119.800 0.003 0.000 2.124 305 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 305 Q C 2.092 178.105 176.000 0.021 0.000 0.977 305 Q CA 1.038 56.850 55.803 0.014 0.000 0.850 305 Q CB -0.791 27.954 28.738 0.011 0.000 0.901 305 Q HN 0.200 nan 8.270 nan 0.000 0.429 306 L N 0.623 121.852 121.223 0.010 0.000 2.027 306 L HA -0.067 4.273 4.340 0.000 0.000 0.206 306 L C 2.212 179.107 176.870 0.043 0.000 1.074 306 L CA 1.958 56.810 54.840 0.020 0.000 0.745 306 L CB -0.747 41.305 42.059 -0.012 0.000 0.898 306 L HN 0.101 nan 8.230 nan 0.000 0.433 307 A N -0.115 122.699 122.820 -0.010 0.000 1.908 307 A HA -0.212 4.108 4.320 0.000 0.000 0.218 307 A C 2.276 179.919 177.584 0.098 0.000 1.181 307 A CA 2.303 54.330 52.037 -0.017 0.000 0.627 307 A CB -0.987 17.953 19.000 -0.101 0.000 0.818 307 A HN 0.532 nan 8.150 nan 0.000 0.445 308 I N -0.428 120.182 120.570 0.066 0.000 2.315 308 I HA -0.242 3.928 4.170 0.000 0.000 0.248 308 I C 2.911 179.079 176.117 0.086 0.000 1.117 308 I CA 0.950 62.295 61.300 0.074 0.000 1.404 308 I CB -0.253 37.777 38.000 0.050 0.000 1.071 308 I HN 0.358 nan 8.210 nan 0.000 0.419 309 A N -0.067 122.807 122.820 0.089 0.000 1.930 309 A HA -0.258 4.062 4.320 0.000 0.000 0.217 309 A C 2.087 179.734 177.584 0.106 0.000 1.175 309 A CA 1.156 53.239 52.037 0.076 0.000 0.627 309 A CB -1.131 17.910 19.000 0.068 0.000 0.815 309 A HN 0.642 nan 8.150 nan 0.000 0.443 310 W N 0.285 121.559 121.300 -0.043 0.000 2.321 310 W HA -0.268 4.393 4.660 0.000 0.000 0.306 310 W C 2.226 178.732 176.519 -0.022 0.000 1.217 310 W CA 1.874 59.190 57.345 -0.049 0.000 1.257 310 W CB -0.615 28.787 29.460 -0.097 0.000 1.145 310 W HN 0.366 nan 8.180 nan 0.000 0.509 311 C N -0.241 119.103 119.300 0.073 0.000 2.440 311 C HA -0.122 4.338 4.460 0.000 0.000 0.278 311 C C 2.629 177.614 174.990 -0.009 0.000 1.295 311 C CA 0.899 59.932 59.018 0.026 0.000 1.738 311 C CB -1.471 26.336 27.740 0.111 0.000 1.987 311 C HN 0.268 nan 8.230 nan 0.000 0.492 312 L N 1.331 122.534 121.223 -0.032 0.000 2.610 312 L HA -0.031 4.309 4.340 0.000 0.000 0.232 312 L C 2.706 179.511 176.870 -0.108 0.000 1.149 312 L CA 0.536 55.336 54.840 -0.066 0.000 0.872 312 L CB -0.520 41.513 42.059 -0.043 0.000 0.992 312 L HN 0.493 nan 8.230 nan 0.000 0.447 313 R N -0.329 120.080 120.500 -0.152 0.000 2.189 313 R HA -0.078 4.262 4.340 0.000 0.000 0.223 313 R C 0.537 176.725 176.300 -0.186 0.000 1.092 313 R CA 0.485 56.485 56.100 -0.166 0.000 0.989 313 R CB -0.498 29.669 30.300 -0.222 0.000 0.876 313 R HN 0.260 nan 8.270 nan 0.000 0.457 314 N N 0.726 119.294 118.700 -0.220 0.000 2.399 314 N HA -0.003 4.737 4.740 0.000 0.000 0.250 314 N C 0.232 175.604 175.510 -0.229 0.000 1.272 314 N CA -0.007 52.897 53.050 -0.243 0.000 0.928 314 N CB 0.677 38.982 38.487 -0.302 0.000 1.158 314 N HN 0.127 nan 8.380 nan 0.000 0.463 315 E N -0.542 119.497 120.200 -0.268 0.000 2.465 315 E HA 0.147 4.497 4.350 0.000 0.000 0.209 315 E C 1.532 177.844 176.600 -0.481 0.000 0.951 315 E CA 0.104 56.327 56.400 -0.296 0.000 0.997 315 E CB 0.060 29.614 29.700 -0.243 0.000 1.025 315 E HN 0.722 nan 8.360 nan 0.000 0.500 316 G N 0.898 109.387 108.800 -0.518 0.000 2.511 316 G HA2 -0.045 3.915 3.960 0.000 0.000 0.217 316 G HA3 -0.045 3.915 3.960 0.000 0.000 0.217 316 G C 0.746 175.375 174.900 -0.452 0.000 1.133 316 G CA 0.077 44.772 45.100 -0.676 0.000 0.792 316 G HN 0.061 nan 8.290 nan 0.000 0.539 317 V N 1.932 121.635 119.914 -0.351 0.000 2.372 317 V HA 0.146 4.266 4.120 0.000 0.000 0.261 317 V C 1.136 177.112 176.094 -0.198 0.000 1.055 317 V CA 0.072 62.219 62.300 -0.255 0.000 0.930 317 V CB 1.053 32.739 31.823 -0.229 0.000 1.031 317 V HN 0.256 nan 8.190 nan 0.000 0.479 318 S N 3.090 118.698 115.700 -0.153 0.000 2.357 318 S HA -0.006 4.464 4.470 0.000 0.000 0.221 318 S C 0.840 175.376 174.600 -0.107 0.000 1.031 318 S CA 0.959 59.090 58.200 -0.114 0.000 0.982 318 S CB 0.140 63.300 63.200 -0.067 0.000 0.853 318 S HN 0.709 nan 8.310 nan 0.000 0.458 319 S N -0.436 115.213 115.700 -0.085 0.000 2.570 319 S HA 0.592 5.062 4.470 0.000 0.000 0.270 319 S C -1.706 172.869 174.600 -0.042 0.000 1.149 319 S CA -0.665 57.484 58.200 -0.084 0.000 0.837 319 S CB 1.694 64.844 63.200 -0.084 0.000 1.124 319 S HN -0.048 nan 8.310 nan 0.000 0.465 320 V N 3.956 123.848 119.914 -0.037 0.000 2.444 320 V HA 0.467 4.587 4.120 0.000 0.000 0.294 320 V C -0.497 175.611 176.094 0.023 0.000 1.022 320 V CA -0.638 61.672 62.300 0.018 0.000 0.850 320 V CB 1.401 33.243 31.823 0.031 0.000 0.992 320 V HN 0.795 nan 8.190 nan 0.000 0.426 321 L N 6.323 127.590 121.223 0.074 0.000 2.315 321 L HA 0.427 4.767 4.340 0.000 0.000 0.283 321 L C -0.232 176.705 176.870 0.112 0.000 1.089 321 L CA -0.048 54.839 54.840 0.079 0.000 0.833 321 L CB 0.566 42.695 42.059 0.118 0.000 1.170 321 L HN 0.418 nan 8.230 nan 0.000 0.442 322 L N 2.747 124.015 121.223 0.075 0.000 2.379 322 L HA 0.630 4.970 4.340 0.000 0.000 0.269 322 L C 0.710 177.650 176.870 0.117 0.000 1.084 322 L CA -0.438 54.459 54.840 0.094 0.000 0.802 322 L CB 1.316 43.414 42.059 0.066 0.000 1.175 322 L HN 0.597 nan 8.230 nan 0.000 0.448 323 G N 0.708 109.586 108.800 0.129 0.000 2.432 323 G HA2 0.782 4.742 3.960 0.000 0.000 0.331 323 G HA3 0.782 4.742 3.960 0.000 0.000 0.331 323 G C -1.463 173.500 174.900 0.105 0.000 1.170 323 G CA -0.436 44.742 45.100 0.130 0.000 0.943 323 G HN 0.807 nan 8.290 nan 0.000 0.483 324 A N 0.310 123.197 122.820 0.112 0.000 2.530 324 A HA 0.602 4.922 4.320 0.000 0.000 0.297 324 A C 0.335 177.982 177.584 0.105 0.000 1.059 324 A CA 0.206 52.304 52.037 0.101 0.000 0.782 324 A CB 0.949 20.021 19.000 0.120 0.000 1.301 324 A HN 1.544 nan 8.150 nan 0.000 0.394 325 S N 0.661 116.395 115.700 0.056 0.000 2.524 325 S HA 0.256 4.726 4.470 0.000 0.000 0.215 325 S C 0.334 174.949 174.600 0.025 0.000 0.986 325 S CA 0.575 58.796 58.200 0.034 0.000 0.911 325 S CB -0.513 62.682 63.200 -0.008 0.000 0.805 325 S HN 1.486 nan 8.310 nan 0.000 0.501 326 N N -0.829 117.896 118.700 0.042 0.000 2.708 326 N HA 0.651 5.391 4.740 0.000 0.000 0.257 326 N C 0.417 175.978 175.510 0.085 0.000 1.373 326 N CA -0.342 52.733 53.050 0.041 0.000 0.843 326 N CB 0.767 39.249 38.487 -0.008 0.000 1.503 326 N HN -0.069 nan 8.380 nan 0.000 0.504 327 A N 0.144 123.039 122.820 0.126 0.000 1.972 327 A HA -0.132 4.188 4.320 0.000 0.000 0.219 327 A C 1.510 179.153 177.584 0.099 0.000 1.169 327 A CA 1.659 53.796 52.037 0.166 0.000 0.635 327 A CB -0.854 18.327 19.000 0.302 0.000 0.810 327 A HN 0.779 nan 8.150 nan 0.000 0.446 328 E N 0.202 120.440 120.200 0.063 0.000 2.047 328 E HA -0.171 4.179 4.350 0.000 0.000 0.191 328 E C 2.241 178.863 176.600 0.036 0.000 0.987 328 E CA 1.536 57.961 56.400 0.041 0.000 0.799 328 E CB -0.386 29.325 29.700 0.019 0.000 0.752 328 E HN 0.763 nan 8.360 nan 0.000 0.449 329 Q N -0.077 119.744 119.800 0.035 0.000 2.030 329 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 329 Q C 2.260 178.288 176.000 0.047 0.000 0.986 329 Q CA 1.284 57.108 55.803 0.033 0.000 0.843 329 Q CB -0.347 28.411 28.738 0.033 0.000 0.904 329 Q HN 0.199 nan 8.270 nan 0.000 0.420 330 L N 0.386 121.648 121.223 0.064 0.000 1.970 330 L HA -0.215 4.125 4.340 0.000 0.000 0.212 330 L C 2.244 179.147 176.870 0.055 0.000 1.071 330 L CA 1.783 56.666 54.840 0.071 0.000 0.751 330 L CB -0.466 41.649 42.059 0.093 0.000 0.889 330 L HN 0.240 nan 8.230 nan 0.000 0.432 331 M N -0.582 119.048 119.600 0.050 0.000 2.108 331 M HA -0.247 4.233 4.480 0.000 0.000 0.261 331 M C 2.234 178.552 176.300 0.029 0.000 1.066 331 M CA 1.811 57.133 55.300 0.037 0.000 1.107 331 M CB -1.354 31.268 32.600 0.037 0.000 1.356 331 M HN 0.494 nan 8.290 nan 0.000 0.406 332 E N 0.551 120.767 120.200 0.028 0.000 2.017 332 E HA -0.206 4.144 4.350 0.000 0.000 0.193 332 E C 1.692 178.306 176.600 0.023 0.000 0.997 332 E CA 1.627 58.040 56.400 0.021 0.000 0.804 332 E CB -0.091 29.619 29.700 0.017 0.000 0.757 332 E HN 0.643 nan 8.360 nan 0.000 0.448 333 N N 0.367 119.085 118.700 0.030 0.000 2.149 333 N HA -0.172 4.568 4.740 0.000 0.000 0.188 333 N C 2.048 177.580 175.510 0.037 0.000 1.019 333 N CA 1.193 54.264 53.050 0.034 0.000 0.857 333 N CB -0.205 38.308 38.487 0.043 0.000 0.997 333 N HN 0.250 nan 8.380 nan 0.000 0.426 334 I N 0.852 121.445 120.570 0.040 0.000 2.567 334 I HA -0.141 4.029 4.170 0.000 0.000 0.257 334 I C 2.354 178.491 176.117 0.034 0.000 1.184 334 I CA 0.707 62.034 61.300 0.045 0.000 1.451 334 I CB -0.469 37.555 38.000 0.040 0.000 1.089 334 I HN 0.222 nan 8.210 nan 0.000 0.441 335 G N 0.392 109.205 108.800 0.022 0.000 2.650 335 G HA2 -0.059 3.901 3.960 0.000 0.000 0.214 335 G HA3 -0.059 3.901 3.960 0.000 0.000 0.214 335 G C 1.779 176.690 174.900 0.018 0.000 1.136 335 G CA 0.549 45.657 45.100 0.013 0.000 0.789 335 G HN 0.464 nan 8.290 nan 0.000 0.536 336 A N 0.704 123.540 122.820 0.027 0.000 2.186 336 A HA 0.041 4.361 4.320 0.000 0.000 0.219 336 A C 2.192 179.795 177.584 0.031 0.000 1.159 336 A CA 0.751 52.806 52.037 0.029 0.000 0.680 336 A CB -0.296 18.725 19.000 0.035 0.000 0.787 336 A HN 0.435 nan 8.150 nan 0.000 0.467 337 I N -0.561 120.031 120.570 0.035 0.000 2.546 337 I HA -0.213 3.957 4.170 0.000 0.000 0.255 337 I C 2.232 178.362 176.117 0.022 0.000 1.163 337 I CA 0.781 62.105 61.300 0.040 0.000 1.457 337 I CB -0.219 37.823 38.000 0.070 0.000 1.092 337 I HN 0.338 nan 8.210 nan 0.000 0.434 338 Q N 0.240 120.047 119.800 0.012 0.000 2.172 338 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 338 Q C 2.407 178.413 176.000 0.009 0.000 0.964 338 Q CA 1.129 56.934 55.803 0.004 0.000 0.855 338 Q CB -0.574 28.162 28.738 -0.002 0.000 0.918 338 Q HN 0.388 nan 8.270 nan 0.000 0.444 339 V N 1.180 121.103 119.914 0.016 0.000 2.809 339 V HA -0.162 3.958 4.120 0.000 0.000 0.256 339 V C 2.195 178.303 176.094 0.025 0.000 1.080 339 V CA 0.648 62.960 62.300 0.020 0.000 1.102 339 V CB -0.589 31.250 31.823 0.026 0.000 0.705 339 V HN 0.176 nan 8.190 nan 0.000 0.475 340 L N 1.150 122.386 121.223 0.022 0.000 2.043 340 L HA -0.116 4.224 4.340 0.000 0.000 0.212 340 L C 0.054 176.931 176.870 0.012 0.000 1.075 340 L CA 2.564 57.414 54.840 0.017 0.000 0.752 340 L CB -1.649 40.416 42.059 0.010 0.000 0.891 340 L HN 0.287 nan 8.230 nan 0.000 0.432 341 P HA -0.161 nan 4.420 nan 0.000 0.215 341 P C 0.919 178.225 177.300 0.010 0.000 1.157 341 P CA 1.472 64.576 63.100 0.006 0.000 0.863 341 P CB -0.072 31.630 31.700 0.004 0.000 0.787 342 K N -0.338 120.070 120.400 0.014 0.000 2.665 342 K HA 0.024 4.344 4.320 0.000 0.000 0.196 342 K C 0.229 176.844 176.600 0.026 0.000 1.021 342 K CA 0.245 56.542 56.287 0.017 0.000 1.066 342 K CB -0.669 31.840 32.500 0.016 0.000 0.849 342 K HN 0.241 nan 8.250 nan 0.000 0.500 343 L N 2.486 123.727 121.223 0.030 0.000 2.512 343 L HA 0.073 4.413 4.340 0.000 0.000 0.247 343 L C 0.360 177.253 176.870 0.038 0.000 1.204 343 L CA -0.585 54.282 54.840 0.045 0.000 1.153 343 L CB -0.013 42.079 42.059 0.054 0.000 1.415 343 L HN 0.156 nan 8.230 nan 0.000 0.406 344 S N -0.926 114.795 115.700 0.035 0.000 2.572 344 S HA 0.011 4.481 4.470 0.000 0.000 0.267 344 S C 1.344 175.970 174.600 0.044 0.000 1.361 344 S CA -0.423 57.795 58.200 0.030 0.000 1.009 344 S CB 1.097 64.311 63.200 0.024 0.000 0.888 344 S HN 0.461 nan 8.310 nan 0.000 0.553 345 S N 1.294 117.016 115.700 0.037 0.000 2.442 345 S HA -0.096 4.374 4.470 0.000 0.000 0.236 345 S C 2.077 176.726 174.600 0.082 0.000 1.007 345 S CA 1.011 59.243 58.200 0.053 0.000 0.965 345 S CB -0.651 62.571 63.200 0.036 0.000 0.773 345 S HN 0.903 nan 8.310 nan 0.000 0.504 346 S N 1.442 117.176 115.700 0.057 0.000 2.406 346 S HA 0.153 4.623 4.470 0.000 0.000 0.224 346 S C 1.689 176.341 174.600 0.088 0.000 1.030 346 S CA 0.130 58.361 58.200 0.053 0.000 0.958 346 S CB -0.340 62.864 63.200 0.008 0.000 0.811 346 S HN 0.299 nan 8.310 nan 0.000 0.489 347 I N 2.174 122.790 120.570 0.077 0.000 2.252 347 I HA -0.063 4.107 4.170 0.000 0.000 0.245 347 I C 2.439 178.629 176.117 0.121 0.000 1.102 347 I CA 0.784 62.133 61.300 0.082 0.000 1.385 347 I CB -1.186 36.855 38.000 0.067 0.000 1.064 347 I HN 0.202 nan 8.210 nan 0.000 0.414 348 V N 0.480 120.481 119.914 0.146 0.000 2.295 348 V HA -0.299 3.821 4.120 0.000 0.000 0.246 348 V C 2.623 178.828 176.094 0.186 0.000 1.049 348 V CA 1.947 64.364 62.300 0.195 0.000 1.024 348 V CB -1.039 30.878 31.823 0.156 0.000 0.648 348 V HN 0.461 nan 8.190 nan 0.000 0.447 349 H N 0.288 119.404 119.070 0.077 0.000 2.421 349 H HA -0.170 4.386 4.556 0.000 0.000 0.298 349 H C 2.360 177.717 175.328 0.048 0.000 1.087 349 H CA 2.058 58.141 56.048 0.059 0.000 1.330 349 H CB 0.137 29.921 29.762 0.036 0.000 1.388 349 H HN 0.598 nan 8.280 nan 0.000 0.526 350 E N -0.063 120.274 120.200 0.229 0.000 2.204 350 E HA -0.079 4.271 4.350 0.000 0.000 0.194 350 E C 2.340 178.982 176.600 0.071 0.000 0.989 350 E CA 0.711 57.199 56.400 0.145 0.000 0.824 350 E CB 0.108 29.862 29.700 0.089 0.000 0.756 350 E HN 0.518 nan 8.360 nan 0.000 0.477 351 I N 0.784 121.384 120.570 0.049 0.000 2.333 351 I HA -0.189 3.981 4.170 0.000 0.000 0.246 351 I C 1.994 178.090 176.117 -0.035 0.000 1.106 351 I CA 0.555 61.836 61.300 -0.032 0.000 1.411 351 I CB -0.247 37.703 38.000 -0.084 0.000 1.082 351 I HN 0.056 nan 8.210 nan 0.000 0.420 352 D N 1.282 121.686 120.400 0.007 0.000 2.106 352 D HA -0.180 4.460 4.640 0.000 0.000 0.191 352 D C 2.364 178.649 176.300 -0.025 0.000 0.997 352 D CA 2.235 56.226 54.000 -0.015 0.000 0.834 352 D CB -0.059 40.678 40.800 -0.105 0.000 0.956 352 D HN 0.356 nan 8.370 nan 0.000 0.448 353 S N 0.703 116.391 115.700 -0.019 0.000 2.370 353 S HA -0.154 4.316 4.470 0.000 0.000 0.226 353 S C 2.356 176.968 174.600 0.020 0.000 1.033 353 S CA 0.764 58.974 58.200 0.017 0.000 1.011 353 S CB -0.713 62.528 63.200 0.069 0.000 0.852 353 S HN 0.289 nan 8.310 nan 0.000 0.457 354 I N 1.722 122.299 120.570 0.011 0.000 2.142 354 I HA -0.157 4.013 4.170 0.000 0.000 0.240 354 I C 2.534 178.661 176.117 0.016 0.000 1.078 354 I CA 1.322 62.626 61.300 0.007 0.000 1.343 354 I CB -0.561 37.431 38.000 -0.014 0.000 1.046 354 I HN 0.243 nan 8.210 nan 0.000 0.405 355 L N 0.691 121.913 121.223 -0.001 0.000 2.017 355 L HA -0.056 4.284 4.340 0.000 0.000 0.208 355 L C 1.586 178.492 176.870 0.059 0.000 1.073 355 L CA 1.100 55.964 54.840 0.040 0.000 0.745 355 L CB -1.166 40.874 42.059 -0.033 0.000 0.894 355 L HN 0.548 nan 8.230 nan 0.000 0.432 356 G N 1.436 110.259 108.800 0.039 0.000 2.314 356 G HA2 -0.288 3.672 3.960 0.000 0.000 0.292 356 G HA3 -0.288 3.672 3.960 0.000 0.000 0.292 356 G C 0.139 175.080 174.900 0.068 0.000 1.059 356 G CA 0.668 45.795 45.100 0.046 0.000 0.982 356 G HN 0.660 nan 8.290 nan 0.000 0.505 357 N N -1.083 117.667 118.700 0.082 0.000 2.116 357 N HA 0.071 4.811 4.740 0.000 0.000 0.230 357 N C 0.356 175.939 175.510 0.122 0.000 1.326 357 N CA -0.007 53.108 53.050 0.107 0.000 0.867 357 N CB 0.237 38.800 38.487 0.128 0.000 1.174 357 N HN 0.500 nan 8.380 nan 0.000 0.506 358 K N 3.255 123.717 120.400 0.104 0.000 2.441 358 K HA 0.005 4.325 4.320 0.000 0.000 0.273 358 K C -1.856 174.813 176.600 0.116 0.000 1.090 358 K CA -0.753 55.595 56.287 0.102 0.000 1.158 358 K CB 0.312 32.836 32.500 0.039 0.000 0.847 358 K HN 0.185 nan 8.250 nan 0.000 0.483 359 P HA -0.120 nan 4.420 nan 0.000 0.268 359 P C -0.908 176.484 177.300 0.154 0.000 1.204 359 P CA 0.052 63.240 63.100 0.147 0.000 0.768 359 P CB 0.328 32.096 31.700 0.113 0.000 0.842 360 Y N 1.835 122.149 120.300 0.023 0.000 2.713 360 Y HA -0.031 4.519 4.550 0.000 0.000 0.341 360 Y C 1.877 177.784 175.900 0.012 0.000 1.167 360 Y CA 0.987 59.096 58.100 0.016 0.000 1.503 360 Y CB -0.319 38.151 38.460 0.015 0.000 1.199 360 Y HN 0.403 nan 8.280 nan 0.000 0.525 361 S N 0.000 115.707 115.700 0.012 0.000 2.498 361 S HA 0.000 4.470 4.470 0.000 0.000 0.327 361 S CA 0.000 58.207 58.200 0.011 0.000 1.107 361 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517