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 3pcs_1_D DATA FIRST_RESID 42 DATA SEQUENCE KKSWDEMSCA EKLFKVLSFG LWNPTYSRSE RQSFQELLTV LEPVYPLPNE DATA SEQUENCE LGRVSARFSD GSSLRISVTN SELVEAEIRT ANNEKITVLL ESNEQNRLLQ DATA SEQUENCE SLPIDRHMPY IQVHRALXXX XLTDTTSMRN LLGFTSKLST TLIPHNAQTD DATA SEQUENCE PLSGPTPFSS IFMDTCRGLG NAKLSLNGVD IPANAQKLLR DALGLKDTHS DATA SEQUENCE SPTRNVIDHG ISRHDAEQIA RESSGSDKQK AEVVEFLCHP EAATAICSAF DATA SEQUENCE YQSFNVPALT LTHERISKAS EYNAERXXDT PNACINISIS QSSDGNIYVT DATA SEQUENCE SHTGVLIMAP EDRPNEMGML TNRTSYEVPQ GVKCIIDEMV SALQPRYAAS DATA SEQUENCE ETYL 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 42 K HA 0.000 nan 4.320 nan 0.000 0.191 42 K C 0.000 176.600 176.600 0.001 0.000 0.988 42 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 42 K CB 0.000 32.504 32.500 0.006 0.000 1.064 43 K N 0.473 120.865 120.400 -0.014 0.000 2.334 43 K HA 0.100 4.420 4.320 0.000 0.000 0.195 43 K C 0.134 176.726 176.600 -0.013 0.000 1.045 43 K CA 0.518 56.797 56.287 -0.012 0.000 1.004 43 K CB 0.752 33.240 32.500 -0.021 0.000 0.837 43 K HN 0.620 nan 8.250 nan 0.000 0.510 44 S N -0.974 114.704 115.700 -0.037 0.000 2.579 44 S HA 0.137 4.607 4.470 0.000 0.000 0.272 44 S C 0.484 175.053 174.600 -0.052 0.000 1.141 44 S CA -1.144 57.029 58.200 -0.045 0.000 0.843 44 S CB 0.348 63.468 63.200 -0.134 0.000 1.122 44 S HN 0.405 nan 8.310 nan 0.000 0.468 45 W N 2.163 123.459 121.300 -0.006 0.000 2.359 45 W HA -0.100 4.560 4.660 -0.000 0.000 0.275 45 W C -0.102 176.412 176.519 -0.008 0.000 1.217 45 W CA 1.910 59.251 57.345 -0.006 0.000 1.196 45 W CB -0.850 28.607 29.460 -0.005 0.000 1.129 45 W HN 0.822 nan 8.180 nan 0.000 0.566 46 D N 0.008 119.840 120.400 -0.946 0.000 2.440 46 D HA 0.035 4.675 4.640 0.000 0.000 0.216 46 D C 0.115 176.124 176.300 -0.485 0.000 1.150 46 D CA -0.304 53.076 54.000 -1.033 0.000 0.832 46 D CB -0.770 38.938 40.800 -1.819 0.000 0.992 46 D HN 0.302 nan 8.370 nan 0.000 0.502 47 E N 0.809 120.827 120.200 -0.303 0.000 2.344 47 E HA 0.199 4.549 4.350 0.000 0.000 0.270 47 E C -0.591 175.928 176.600 -0.135 0.000 1.021 47 E CA -0.083 56.206 56.400 -0.185 0.000 0.887 47 E CB 0.618 30.245 29.700 -0.122 0.000 0.997 47 E HN 0.116 nan 8.360 nan 0.000 0.429 48 M N 2.921 122.446 119.600 -0.125 0.000 2.436 48 M HA 0.210 4.690 4.480 0.000 0.000 0.331 48 M C -0.077 176.164 176.300 -0.099 0.000 1.135 48 M CA -0.847 54.392 55.300 -0.101 0.000 0.987 48 M CB 2.102 34.638 32.600 -0.107 0.000 1.687 48 M HN 0.544 nan 8.290 nan 0.000 0.445 49 S N 0.205 115.849 115.700 -0.093 0.000 2.585 49 S HA 0.102 4.572 4.470 0.000 0.000 0.273 49 S C 1.003 175.475 174.600 -0.213 0.000 1.339 49 S CA -0.925 57.206 58.200 -0.115 0.000 1.028 49 S CB 0.839 63.991 63.200 -0.081 0.000 0.906 49 S HN 0.899 nan 8.310 nan 0.000 0.528 50 C N 1.826 120.946 119.300 -0.300 0.000 2.385 50 C HA -0.148 4.312 4.460 0.000 0.000 0.275 50 C C 3.138 177.557 174.990 -0.950 0.000 1.207 50 C CA 1.417 60.073 59.018 -0.605 0.000 1.760 50 C CB -2.124 25.209 27.740 -0.680 0.000 2.051 50 C HN 1.038 nan 8.230 nan 0.000 0.467 51 A N 0.340 122.680 122.820 -0.800 0.000 1.842 51 A HA -0.302 4.018 4.320 0.000 0.000 0.217 51 A C 2.105 179.591 177.584 -0.164 0.000 1.206 51 A CA 2.184 53.996 52.037 -0.375 0.000 0.630 51 A CB -1.023 17.982 19.000 0.008 0.000 0.839 51 A HN 0.707 nan 8.150 nan 0.000 0.447 52 E N -0.328 119.815 120.200 -0.095 0.000 2.130 52 E HA -0.290 4.060 4.350 0.000 0.000 0.196 52 E C 2.052 178.629 176.600 -0.038 0.000 0.998 52 E CA 1.794 58.193 56.400 -0.002 0.000 0.806 52 E CB -0.131 29.561 29.700 -0.012 0.000 0.738 52 E HN 0.639 nan 8.360 nan 0.000 0.459 53 K N 0.048 120.364 120.400 -0.141 0.000 2.001 53 K HA -0.181 4.139 4.320 0.000 0.000 0.208 53 K C 2.273 178.750 176.600 -0.205 0.000 1.048 53 K CA 1.245 57.432 56.287 -0.167 0.000 0.932 53 K CB -0.233 32.168 32.500 -0.165 0.000 0.715 53 K HN 0.158 nan 8.250 nan 0.000 0.437 54 L N 0.868 121.973 121.223 -0.197 0.000 2.042 54 L HA -0.149 4.192 4.340 0.000 0.000 0.210 54 L C 2.044 178.879 176.870 -0.058 0.000 1.076 54 L CA 1.674 56.433 54.840 -0.135 0.000 0.749 54 L CB -0.767 41.285 42.059 -0.011 0.000 0.893 54 L HN 0.281 nan 8.230 nan 0.000 0.432 55 F N -0.044 119.844 119.950 -0.104 0.000 2.293 55 F HA -0.134 4.393 4.527 0.001 0.000 0.300 55 F C 2.287 178.051 175.800 -0.060 0.000 1.086 55 F CA 1.485 59.451 58.000 -0.056 0.000 1.375 55 F CB -0.218 38.765 39.000 -0.028 0.000 1.045 55 F HN 0.054 nan 8.300 nan 0.000 0.516 56 K N -0.387 119.848 120.400 -0.275 0.000 2.116 56 K HA -0.038 4.282 4.320 0.000 0.000 0.203 56 K C 1.965 178.397 176.600 -0.280 0.000 1.052 56 K CA 1.216 57.304 56.287 -0.333 0.000 0.952 56 K CB -0.122 32.257 32.500 -0.202 0.000 0.729 56 K HN 0.163 nan 8.250 nan 0.000 0.446 57 V N 1.428 121.137 119.914 -0.342 0.000 2.427 57 V HA -0.211 3.909 4.120 0.000 0.000 0.248 57 V C 2.101 178.088 176.094 -0.178 0.000 1.051 57 V CA 1.448 63.511 62.300 -0.394 0.000 1.048 57 V CB -0.344 30.881 31.823 -0.996 0.000 0.666 57 V HN 0.273 nan 8.190 nan 0.000 0.456 58 L N 0.819 121.920 121.223 -0.203 0.000 2.093 58 L HA -0.105 4.235 4.340 0.000 0.000 0.208 58 L C 2.462 179.275 176.870 -0.094 0.000 1.085 58 L CA 1.814 56.585 54.840 -0.115 0.000 0.755 58 L CB -0.404 41.624 42.059 -0.051 0.000 0.904 58 L HN 0.547 nan 8.230 nan 0.000 0.435 59 S N -1.727 113.828 115.700 -0.241 0.000 2.575 59 S HA -0.048 4.422 4.470 0.000 0.000 0.215 59 S C 1.511 176.094 174.600 -0.029 0.000 0.966 59 S CA -0.208 57.871 58.200 -0.202 0.000 0.911 59 S CB -0.240 62.657 63.200 -0.506 0.000 0.780 59 S HN 0.366 nan 8.310 nan 0.000 0.514 60 F N 2.750 122.619 119.950 -0.135 0.000 2.446 60 F HA 0.492 5.019 4.527 0.000 0.000 0.292 60 F C 0.890 176.703 175.800 0.022 0.000 1.096 60 F CA 0.569 58.541 58.000 -0.047 0.000 1.438 60 F CB 0.113 39.102 39.000 -0.019 0.000 1.107 60 F HN 0.377 nan 8.300 nan 0.000 0.546 61 G N 1.326 110.114 108.800 -0.020 0.000 3.160 61 G HA2 -0.007 3.953 3.960 0.000 0.000 0.573 61 G HA3 -0.007 3.953 3.960 0.000 0.000 0.573 61 G C -0.282 174.701 174.900 0.139 0.000 1.286 61 G CA -0.214 44.871 45.100 -0.024 0.000 1.151 61 G HN 0.403 nan 8.290 nan 0.000 0.555 62 L N 1.782 123.066 121.223 0.102 0.000 2.275 62 L HA 0.295 4.635 4.340 0.000 0.000 0.215 62 L C 1.577 178.428 176.870 -0.031 0.000 1.119 62 L CA 1.402 56.190 54.840 -0.087 0.000 0.790 62 L CB -0.386 41.321 42.059 -0.587 0.000 0.919 62 L HN 0.726 nan 8.230 nan 0.000 0.443 63 W N 0.353 121.769 121.300 0.193 0.000 3.223 63 W HA 0.216 4.876 4.660 0.000 0.000 0.389 63 W C 0.681 177.220 176.519 0.033 0.000 1.118 63 W CA -0.718 56.717 57.345 0.151 0.000 1.902 63 W CB -0.585 28.944 29.460 0.115 0.000 1.094 63 W HN 0.180 nan 8.180 nan 0.000 0.666 64 N N 2.312 121.044 118.700 0.054 0.000 2.412 64 N HA -0.060 4.680 4.740 0.000 0.000 0.254 64 N C -1.588 173.787 175.510 -0.225 0.000 1.232 64 N CA -0.169 52.699 53.050 -0.304 0.000 0.880 64 N CB 1.796 39.772 38.487 -0.852 0.000 1.076 64 N HN -0.132 nan 8.380 nan 0.000 0.458 65 P HA 0.015 nan 4.420 nan 0.000 0.221 65 P C 1.132 178.405 177.300 -0.044 0.000 1.155 65 P CA 0.865 63.943 63.100 -0.037 0.000 0.812 65 P CB 0.202 31.891 31.700 -0.019 0.000 0.801 66 T N -1.003 113.484 114.554 -0.111 0.000 2.635 66 T HA -0.180 4.171 4.350 0.000 0.000 0.267 66 T C 0.396 175.135 174.700 0.064 0.000 1.040 66 T CA 1.131 63.213 62.100 -0.029 0.000 1.156 66 T CB -1.161 67.705 68.868 -0.005 0.000 0.863 66 T HN -0.026 nan 8.240 nan 0.000 0.430 67 Y N 2.200 122.599 120.300 0.164 0.000 3.073 67 Y HA -0.062 4.488 4.550 0.000 0.000 0.343 67 Y C 1.839 177.761 175.900 0.037 0.000 1.274 67 Y CA -0.470 57.711 58.100 0.135 0.000 1.554 67 Y CB -0.188 38.392 38.460 0.200 0.000 1.250 67 Y HN 0.180 nan 8.280 nan 0.000 0.622 68 S N 2.617 118.405 115.700 0.147 0.000 2.650 68 S HA 0.004 4.474 4.470 0.000 0.000 0.219 68 S C 1.595 176.194 174.600 -0.002 0.000 0.960 68 S CA 0.269 58.496 58.200 0.046 0.000 0.925 68 S CB -0.223 62.981 63.200 0.007 0.000 0.775 68 S HN 0.810 nan 8.310 nan 0.000 0.525 69 R N 0.230 120.725 120.500 -0.008 0.000 3.943 69 R HA -0.247 4.093 4.340 0.000 0.000 0.459 69 R C 1.070 177.306 176.300 -0.105 0.000 0.939 69 R CA 1.813 57.884 56.100 -0.047 0.000 1.515 69 R CB -2.369 27.922 30.300 -0.015 0.000 2.164 69 R HN 0.591 nan 8.270 nan 0.000 0.516 70 S N -0.328 115.300 115.700 -0.120 0.000 2.421 70 S HA 0.058 4.528 4.470 0.000 0.000 0.224 70 S C 1.497 175.931 174.600 -0.277 0.000 1.035 70 S CA 1.008 59.116 58.200 -0.153 0.000 0.953 70 S CB 0.064 63.198 63.200 -0.109 0.000 0.810 70 S HN 0.541 nan 8.310 nan 0.000 0.497 71 E N 0.975 120.955 120.200 -0.367 0.000 2.051 71 E HA -0.095 4.255 4.350 0.000 0.000 0.192 71 E C 2.447 178.342 176.600 -1.176 0.000 0.991 71 E CA 1.029 56.941 56.400 -0.813 0.000 0.799 71 E CB -0.126 29.148 29.700 -0.709 0.000 0.748 71 E HN 0.436 nan 8.360 nan 0.000 0.449 72 R N 0.641 120.762 120.500 -0.633 0.000 2.103 72 R HA -0.212 4.128 4.340 0.000 0.000 0.242 72 R C 2.358 178.480 176.300 -0.296 0.000 1.142 72 R CA 1.501 57.370 56.100 -0.385 0.000 0.960 72 R CB -0.252 29.974 30.300 -0.122 0.000 0.858 72 R HN 0.226 nan 8.270 nan 0.000 0.439 73 Q N -0.187 119.457 119.800 -0.260 0.000 2.226 73 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 73 Q C 2.077 177.991 176.000 -0.144 0.000 0.975 73 Q CA 1.894 57.598 55.803 -0.165 0.000 0.866 73 Q CB 0.195 28.855 28.738 -0.130 0.000 0.915 73 Q HN 0.387 nan 8.270 nan 0.000 0.440 74 S N -1.219 114.344 115.700 -0.229 0.000 2.470 74 S HA 0.023 4.493 4.470 0.000 0.000 0.222 74 S C 1.461 176.081 174.600 0.033 0.000 1.024 74 S CA -0.069 58.059 58.200 -0.120 0.000 0.931 74 S CB -0.154 62.953 63.200 -0.155 0.000 0.791 74 S HN 0.184 nan 8.310 nan 0.000 0.513 75 F N 2.692 122.569 119.950 -0.122 0.000 2.171 75 F HA 0.081 4.608 4.527 0.000 0.000 0.300 75 F C 2.744 178.504 175.800 -0.066 0.000 1.090 75 F CA 0.450 58.369 58.000 -0.136 0.000 1.293 75 F CB -1.250 37.601 39.000 -0.248 0.000 1.013 75 F HN 0.315 nan 8.300 nan 0.000 0.486 76 Q N 0.118 119.986 119.800 0.113 0.000 2.046 76 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 76 Q C 2.049 178.102 176.000 0.088 0.000 0.975 76 Q CA 1.709 57.564 55.803 0.087 0.000 0.836 76 Q CB -0.345 28.397 28.738 0.007 0.000 0.896 76 Q HN 0.463 nan 8.270 nan 0.000 0.428 77 E N 0.579 120.816 120.200 0.062 0.000 2.204 77 E HA -0.163 4.187 4.350 0.000 0.000 0.195 77 E C 1.955 178.625 176.600 0.117 0.000 0.990 77 E CA 0.708 57.148 56.400 0.067 0.000 0.821 77 E CB -0.002 29.722 29.700 0.041 0.000 0.750 77 E HN 0.288 nan 8.360 nan 0.000 0.477 78 L N 0.109 121.424 121.223 0.153 0.000 2.044 78 L HA -0.134 4.206 4.340 0.000 0.000 0.205 78 L C 2.343 179.367 176.870 0.257 0.000 1.075 78 L CA 0.342 55.333 54.840 0.252 0.000 0.747 78 L CB -0.194 41.971 42.059 0.177 0.000 0.903 78 L HN 0.209 nan 8.230 nan 0.000 0.435 79 L N 0.116 121.432 121.223 0.155 0.000 2.079 79 L HA -0.194 4.146 4.340 0.000 0.000 0.210 79 L C 2.489 179.390 176.870 0.052 0.000 1.081 79 L CA 2.265 57.165 54.840 0.099 0.000 0.752 79 L CB -0.770 41.339 42.059 0.082 0.000 0.896 79 L HN 0.372 nan 8.230 nan 0.000 0.433 80 T N -4.584 110.001 114.554 0.052 0.000 3.163 80 T HA -0.003 4.347 4.350 0.000 0.000 0.260 80 T C 1.496 176.172 174.700 -0.039 0.000 1.156 80 T CA 0.769 62.872 62.100 0.005 0.000 1.072 80 T CB -0.518 68.362 68.868 0.019 0.000 0.937 80 T HN 0.155 nan 8.240 nan 0.000 0.528 81 V N -0.088 119.787 119.914 -0.065 0.000 3.471 81 V HA 0.290 4.410 4.120 0.000 0.000 0.258 81 V C 0.843 176.801 176.094 -0.226 0.000 1.192 81 V CA -0.147 62.030 62.300 -0.204 0.000 1.116 81 V CB -0.247 31.314 31.823 -0.436 0.000 0.792 81 V HN 0.368 nan 8.190 nan 0.000 0.459 82 L N 2.141 123.287 121.223 -0.127 0.000 2.418 82 L HA 0.288 4.628 4.340 0.000 0.000 0.274 82 L C 0.131 176.950 176.870 -0.085 0.000 1.135 82 L CA 0.688 55.473 54.840 -0.091 0.000 0.870 82 L CB -0.099 41.943 42.059 -0.029 0.000 1.154 82 L HN 0.248 nan 8.230 nan 0.000 0.462 83 E N 6.549 126.698 120.200 -0.085 0.000 2.234 83 E HA 0.420 4.770 4.350 0.000 0.000 0.266 83 E C -2.524 174.050 176.600 -0.044 0.000 0.877 83 E CA -1.963 54.400 56.400 -0.062 0.000 0.758 83 E CB 1.710 31.366 29.700 -0.075 0.000 1.170 83 E HN 0.329 nan 8.360 nan 0.000 0.415 84 P HA 0.061 nan 4.420 nan 0.000 0.269 84 P C -0.166 177.121 177.300 -0.022 0.000 1.209 84 P CA -0.110 62.988 63.100 -0.003 0.000 0.776 84 P CB 0.873 32.617 31.700 0.072 0.000 0.876 85 V N 0.275 120.106 119.914 -0.138 0.000 3.202 85 V HA 0.403 4.523 4.120 0.000 0.000 0.306 85 V C -0.862 174.888 176.094 -0.574 0.000 1.283 85 V CA -1.442 60.736 62.300 -0.204 0.000 1.065 85 V CB 1.278 33.034 31.823 -0.111 0.000 1.079 85 V HN 0.427 nan 8.190 nan 0.000 0.448 86 Y N 4.353 124.267 120.300 -0.643 0.000 2.865 86 Y HA 0.396 4.947 4.550 0.000 0.000 0.338 86 Y C -2.088 173.534 175.900 -0.463 0.000 1.269 86 Y CA -0.342 57.329 58.100 -0.715 0.000 1.585 86 Y CB 0.546 38.861 38.460 -0.241 0.000 1.224 86 Y HN 0.668 nan 8.280 nan 0.000 0.554 87 P HA 0.261 nan 4.420 nan 0.000 0.283 87 P C -0.782 176.175 177.300 -0.572 0.000 1.271 87 P CA -0.466 62.301 63.100 -0.555 0.000 0.841 87 P CB 1.758 33.193 31.700 -0.443 0.000 1.122 88 L N 1.781 122.840 121.223 -0.273 0.000 2.490 88 L HA 0.238 4.578 4.340 0.000 0.000 0.245 88 L C -1.008 175.773 176.870 -0.148 0.000 1.185 88 L CA -1.768 52.977 54.840 -0.158 0.000 0.813 88 L CB -0.073 41.947 42.059 -0.066 0.000 1.233 88 L HN 0.262 nan 8.230 nan 0.000 0.489 89 P HA -0.108 nan 4.420 nan 0.000 0.216 89 P C 0.572 177.843 177.300 -0.049 0.000 1.153 89 P CA 1.061 64.130 63.100 -0.051 0.000 0.848 89 P CB -0.049 31.643 31.700 -0.012 0.000 0.787 90 N N -0.437 118.238 118.700 -0.042 0.000 2.383 90 N HA -0.027 4.713 4.740 0.000 0.000 0.192 90 N C -0.062 175.424 175.510 -0.041 0.000 1.141 90 N CA 0.270 53.300 53.050 -0.034 0.000 0.851 90 N CB -0.334 38.138 38.487 -0.024 0.000 0.976 90 N HN 0.216 nan 8.380 nan 0.000 0.465 91 E N 0.203 120.365 120.200 -0.063 0.000 2.204 91 E HA 0.244 4.594 4.350 0.000 0.000 0.276 91 E C 0.504 177.065 176.600 -0.064 0.000 0.974 91 E CA -0.575 55.786 56.400 -0.066 0.000 0.815 91 E CB 2.383 32.028 29.700 -0.092 0.000 1.119 91 E HN 0.013 nan 8.360 nan 0.000 0.393 92 L N 1.422 122.622 121.223 -0.038 0.000 2.313 92 L HA 0.117 4.457 4.340 0.000 0.000 0.214 92 L C 0.755 177.604 176.870 -0.035 0.000 1.119 92 L CA 0.661 55.491 54.840 -0.017 0.000 0.809 92 L CB 0.212 42.277 42.059 0.010 0.000 0.933 92 L HN 0.686 nan 8.230 nan 0.000 0.449 93 G N -0.639 108.122 108.800 -0.064 0.000 2.411 93 G HA2 0.371 4.331 3.960 0.000 0.000 0.295 93 G HA3 0.371 4.331 3.960 0.000 0.000 0.295 93 G C -1.797 173.043 174.900 -0.099 0.000 1.542 93 G CA -0.719 44.331 45.100 -0.083 0.000 0.814 93 G HN -0.049 nan 8.290 nan 0.000 0.557 94 R N 0.447 120.869 120.500 -0.130 0.000 2.522 94 R HA 0.649 4.989 4.340 0.000 0.000 0.283 94 R C -1.741 174.498 176.300 -0.102 0.000 1.074 94 R CA -0.546 55.484 56.100 -0.116 0.000 0.925 94 R CB 2.195 32.405 30.300 -0.150 0.000 1.205 94 R HN 0.508 nan 8.270 nan 0.000 0.436 95 V N 2.362 122.237 119.914 -0.065 0.000 2.715 95 V HA 0.648 4.768 4.120 0.000 0.000 0.310 95 V C -0.575 175.488 176.094 -0.052 0.000 1.054 95 V CA -0.579 61.690 62.300 -0.051 0.000 0.928 95 V CB 1.929 33.738 31.823 -0.024 0.000 1.007 95 V HN 0.828 nan 8.190 nan 0.000 0.437 96 S N 2.722 118.385 115.700 -0.061 0.000 2.572 96 S HA 0.862 5.332 4.470 0.000 0.000 0.274 96 S C -0.888 173.646 174.600 -0.110 0.000 1.150 96 S CA 0.014 58.174 58.200 -0.068 0.000 0.944 96 S CB 1.723 64.881 63.200 -0.070 0.000 1.071 96 S HN 1.406 nan 8.310 nan 0.000 0.479 97 A N 4.082 126.822 122.820 -0.134 0.000 2.365 97 A HA 0.867 5.188 4.320 0.000 0.000 0.318 97 A C -0.589 176.768 177.584 -0.379 0.000 1.091 97 A CA -0.922 50.903 52.037 -0.353 0.000 0.763 97 A CB 1.187 19.864 19.000 -0.538 0.000 1.248 97 A HN 0.848 nan 8.150 nan 0.000 0.442 98 R N 1.609 121.833 120.500 -0.461 0.000 2.371 98 R HA 0.477 4.817 4.340 0.000 0.000 0.312 98 R C -1.558 174.536 176.300 -0.343 0.000 0.980 98 R CA -0.122 55.811 56.100 -0.278 0.000 0.867 98 R CB 1.140 31.361 30.300 -0.132 0.000 1.163 98 R HN 0.630 nan 8.270 nan 0.000 0.492 99 F N 0.039 119.984 119.950 -0.009 0.000 2.380 99 F HA 0.126 4.653 4.527 0.000 0.000 0.321 99 F C 1.916 177.713 175.800 -0.005 0.000 1.103 99 F CA -0.345 57.651 58.000 -0.006 0.000 1.067 99 F CB 1.226 40.224 39.000 -0.004 0.000 1.265 99 F HN 0.477 nan 8.300 nan 0.000 0.517 100 S N -0.700 115.118 115.700 0.197 0.000 2.442 100 S HA -0.200 4.270 4.470 0.000 0.000 0.236 100 S C 1.221 175.872 174.600 0.086 0.000 1.007 100 S CA 1.140 59.401 58.200 0.101 0.000 0.965 100 S CB -0.593 62.653 63.200 0.077 0.000 0.773 100 S HN 0.786 nan 8.310 nan 0.000 0.504 101 D N 0.954 121.416 120.400 0.104 0.000 2.349 101 D HA 0.183 4.823 4.640 0.000 0.000 0.224 101 D C 1.391 177.727 176.300 0.060 0.000 1.029 101 D CA 0.676 54.711 54.000 0.058 0.000 0.879 101 D CB -0.694 40.121 40.800 0.025 0.000 0.906 101 D HN 0.548 nan 8.370 nan 0.000 0.528 102 G N 0.115 108.967 108.800 0.087 0.000 2.176 102 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 102 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 102 G C 0.393 175.340 174.900 0.079 0.000 0.979 102 G CA 0.440 45.580 45.100 0.068 0.000 0.641 102 G HN 0.786 nan 8.290 nan 0.000 0.530 103 S N -0.076 115.692 115.700 0.113 0.000 2.617 103 S HA 0.788 5.258 4.470 0.000 0.000 0.269 103 S C 0.283 175.018 174.600 0.224 0.000 1.292 103 S CA 0.583 58.856 58.200 0.122 0.000 1.010 103 S CB 2.011 65.250 63.200 0.064 0.000 0.944 103 S HN 1.833 nan 8.310 nan 0.000 0.536 104 S N 0.608 116.408 115.700 0.165 0.000 2.632 104 S HA 0.789 5.259 4.470 0.000 0.000 0.289 104 S C -1.167 173.527 174.600 0.158 0.000 1.115 104 S CA -0.953 57.343 58.200 0.159 0.000 0.889 104 S CB 1.319 64.550 63.200 0.052 0.000 1.116 104 S HN 1.216 nan 8.310 nan 0.000 0.486 105 L N 0.974 122.285 121.223 0.146 0.000 2.482 105 L HA 0.671 5.011 4.340 0.000 0.000 0.269 105 L C -1.293 175.589 176.870 0.020 0.000 0.967 105 L CA -0.377 54.522 54.840 0.098 0.000 0.851 105 L CB 1.688 43.881 42.059 0.224 0.000 1.242 105 L HN 0.846 nan 8.230 nan 0.000 0.404 106 R N 5.370 125.849 120.500 -0.035 0.000 2.387 106 R HA 0.785 5.125 4.340 0.000 0.000 0.314 106 R C -0.936 175.318 176.300 -0.077 0.000 0.958 106 R CA -0.395 55.675 56.100 -0.051 0.000 0.846 106 R CB 1.826 32.094 30.300 -0.053 0.000 1.147 106 R HN 0.646 nan 8.270 nan 0.000 0.447 107 I N 0.540 121.078 120.570 -0.054 0.000 2.562 107 I HA 0.383 4.554 4.170 0.000 0.000 0.301 107 I C -0.200 175.892 176.117 -0.042 0.000 1.003 107 I CA -0.647 60.623 61.300 -0.050 0.000 1.127 107 I CB 2.356 40.359 38.000 0.005 0.000 1.304 107 I HN 0.438 nan 8.210 nan 0.000 0.446 108 S N 3.377 119.055 115.700 -0.036 0.000 2.707 108 S HA 0.420 4.890 4.470 0.000 0.000 0.303 108 S C -0.624 173.967 174.600 -0.016 0.000 1.132 108 S CA -0.512 57.667 58.200 -0.036 0.000 1.046 108 S CB 1.698 64.872 63.200 -0.043 0.000 1.004 108 S HN 0.271 nan 8.310 nan 0.000 0.483 109 V N 4.632 124.538 119.914 -0.014 0.000 2.320 109 V HA 0.330 4.450 4.120 0.000 0.000 0.265 109 V C 0.986 177.074 176.094 -0.011 0.000 1.048 109 V CA -0.626 61.674 62.300 0.000 0.000 0.865 109 V CB 0.456 32.286 31.823 0.012 0.000 1.043 109 V HN 0.962 nan 8.190 nan 0.000 0.474 110 T N 1.451 116.000 114.554 -0.009 0.000 2.816 110 T HA 0.166 4.516 4.350 0.000 0.000 0.282 110 T C 1.361 176.056 174.700 -0.008 0.000 0.993 110 T CA -0.476 61.615 62.100 -0.015 0.000 0.994 110 T CB 0.629 69.488 68.868 -0.014 0.000 1.025 110 T HN 0.435 nan 8.240 nan 0.000 0.529 111 N N 1.456 120.148 118.700 -0.013 0.000 2.122 111 N HA -0.177 4.563 4.740 0.000 0.000 0.199 111 N C 1.590 177.094 175.510 -0.011 0.000 1.007 111 N CA 2.100 55.142 53.050 -0.013 0.000 0.892 111 N CB -0.921 37.554 38.487 -0.020 0.000 1.050 111 N HN 0.867 nan 8.380 nan 0.000 0.468 112 S N 0.506 116.201 115.700 -0.008 0.000 2.768 112 S HA 0.180 4.650 4.470 0.000 0.000 0.246 112 S C 0.112 174.715 174.600 0.004 0.000 1.006 112 S CA -0.292 57.905 58.200 -0.005 0.000 1.075 112 S CB -0.419 62.779 63.200 -0.005 0.000 0.786 112 S HN 0.239 nan 8.310 nan 0.000 0.468 113 E N 0.256 120.462 120.200 0.009 0.000 2.405 113 E HA -0.209 4.142 4.350 0.000 0.000 0.240 113 E C -0.744 175.870 176.600 0.023 0.000 1.269 113 E CA 0.403 56.814 56.400 0.018 0.000 0.716 113 E CB -1.405 28.308 29.700 0.022 0.000 1.228 113 E HN 0.674 nan 8.360 nan 0.000 0.393 114 L N 1.353 122.586 121.223 0.018 0.000 2.268 114 L HA 0.182 4.523 4.340 0.000 0.000 0.289 114 L C 0.265 177.150 176.870 0.026 0.000 1.064 114 L CA -0.588 54.265 54.840 0.023 0.000 0.824 114 L CB 1.046 43.114 42.059 0.015 0.000 1.202 114 L HN -0.128 nan 8.230 nan 0.000 0.433 115 V N 4.017 123.957 119.914 0.043 0.000 2.427 115 V HA 0.094 4.214 4.120 0.000 0.000 0.268 115 V C 0.435 176.554 176.094 0.042 0.000 1.046 115 V CA -0.202 62.129 62.300 0.052 0.000 0.970 115 V CB 1.015 32.895 31.823 0.095 0.000 1.001 115 V HN 0.702 nan 8.190 nan 0.000 0.476 116 E N 4.362 124.566 120.200 0.006 0.000 2.191 116 E HA 0.742 5.092 4.350 0.000 0.000 0.274 116 E C -0.710 175.841 176.600 -0.082 0.000 0.948 116 E CA -0.671 55.712 56.400 -0.028 0.000 0.802 116 E CB 1.895 31.576 29.700 -0.032 0.000 1.137 116 E HN 0.742 nan 8.360 nan 0.000 0.397 117 A N 3.816 126.526 122.820 -0.183 0.000 2.435 117 A HA 0.476 4.797 4.320 0.000 0.000 0.304 117 A C -1.154 176.246 177.584 -0.307 0.000 1.064 117 A CA -0.697 51.146 52.037 -0.324 0.000 0.727 117 A CB 1.633 20.210 19.000 -0.706 0.000 1.284 117 A HN 0.725 nan 8.150 nan 0.000 0.415 118 E N 2.254 122.314 120.200 -0.234 0.000 2.244 118 E HA 0.563 4.914 4.350 0.000 0.000 0.260 118 E C -1.694 174.829 176.600 -0.129 0.000 0.884 118 E CA -0.396 55.909 56.400 -0.159 0.000 0.777 118 E CB 0.947 30.590 29.700 -0.094 0.000 1.197 118 E HN 0.581 nan 8.360 nan 0.000 0.416 119 I N 4.391 124.889 120.570 -0.120 0.000 2.336 119 I HA 0.423 4.594 4.170 0.000 0.000 0.292 119 I C 0.061 176.161 176.117 -0.029 0.000 0.991 119 I CA -0.695 60.566 61.300 -0.064 0.000 1.227 119 I CB 1.397 39.360 38.000 -0.062 0.000 1.366 119 I HN 0.379 nan 8.210 nan 0.000 0.466 120 R N 3.705 124.204 120.500 -0.002 0.000 2.494 120 R HA 0.510 4.850 4.340 0.000 0.000 0.305 120 R C -0.359 175.951 176.300 0.018 0.000 0.959 120 R CA -0.680 55.423 56.100 0.005 0.000 0.864 120 R CB 2.089 32.392 30.300 0.006 0.000 1.159 120 R HN 0.686 nan 8.270 nan 0.000 0.446 121 T N -0.999 113.561 114.554 0.011 0.000 2.925 121 T HA 0.422 4.772 4.350 0.000 0.000 0.285 121 T C 1.365 176.073 174.700 0.014 0.000 1.021 121 T CA -0.355 61.751 62.100 0.011 0.000 1.042 121 T CB 1.898 70.767 68.868 0.001 0.000 1.037 121 T HN 0.562 nan 8.240 nan 0.000 0.481 122 A N 2.622 125.451 122.820 0.015 0.000 1.896 122 A HA -0.199 4.122 4.320 0.000 0.000 0.220 122 A C 1.969 179.559 177.584 0.011 0.000 1.206 122 A CA 2.030 54.077 52.037 0.015 0.000 0.647 122 A CB -1.198 17.810 19.000 0.013 0.000 0.828 122 A HN 1.001 nan 8.150 nan 0.000 0.455 123 N N -0.262 118.442 118.700 0.008 0.000 2.416 123 N HA -0.026 4.714 4.740 0.000 0.000 0.215 123 N C -0.204 175.311 175.510 0.008 0.000 1.208 123 N CA 0.594 53.649 53.050 0.008 0.000 0.834 123 N CB -0.585 37.907 38.487 0.007 0.000 1.072 123 N HN 0.402 nan 8.380 nan 0.000 0.472 124 N N 1.158 119.863 118.700 0.008 0.000 2.471 124 N HA -0.180 4.560 4.740 0.000 0.000 0.286 124 N C -1.631 173.883 175.510 0.007 0.000 1.327 124 N CA 0.751 53.805 53.050 0.007 0.000 0.657 124 N CB -0.816 37.674 38.487 0.006 0.000 0.901 124 N HN 0.583 nan 8.380 nan 0.000 0.531 125 E N 1.098 121.301 120.200 0.006 0.000 2.290 125 E HA 0.274 4.625 4.350 0.000 0.000 0.274 125 E C -0.754 175.846 176.600 0.000 0.000 0.889 125 E CA -0.850 55.553 56.400 0.005 0.000 0.760 125 E CB 1.851 31.555 29.700 0.008 0.000 1.206 125 E HN 0.264 nan 8.360 nan 0.000 0.419 126 K N 4.128 124.526 120.400 -0.003 0.000 2.334 126 K HA 0.416 4.737 4.320 0.000 0.000 0.265 126 K C -1.127 175.464 176.600 -0.014 0.000 1.039 126 K CA -0.347 55.934 56.287 -0.010 0.000 0.920 126 K CB 0.481 32.974 32.500 -0.010 0.000 1.160 126 K HN 0.474 nan 8.250 nan 0.000 0.451 127 I N 3.833 124.389 120.570 -0.024 0.000 2.339 127 I HA 0.229 4.399 4.170 0.000 0.000 0.290 127 I C -0.425 175.654 176.117 -0.063 0.000 0.994 127 I CA -0.735 60.547 61.300 -0.029 0.000 1.191 127 I CB 2.036 40.025 38.000 -0.018 0.000 1.343 127 I HN 0.505 nan 8.210 nan 0.000 0.458 128 T N 5.317 119.839 114.554 -0.053 0.000 2.792 128 T HA 0.562 4.912 4.350 0.000 0.000 0.280 128 T C -0.284 174.376 174.700 -0.065 0.000 0.990 128 T CA -0.623 61.432 62.100 -0.075 0.000 0.960 128 T CB 2.058 70.898 68.868 -0.047 0.000 0.939 128 T HN 0.182 nan 8.240 nan 0.000 0.439 129 V N 4.236 124.081 119.914 -0.116 0.000 2.487 129 V HA 0.474 4.594 4.120 0.000 0.000 0.298 129 V C -0.630 175.460 176.094 -0.006 0.000 1.028 129 V CA -0.849 61.426 62.300 -0.042 0.000 0.860 129 V CB 1.495 33.293 31.823 -0.042 0.000 0.991 129 V HN 0.685 nan 8.190 nan 0.000 0.427 130 L N 5.701 126.948 121.223 0.040 0.000 2.322 130 L HA 0.775 5.115 4.340 0.000 0.000 0.279 130 L C -0.448 176.477 176.870 0.091 0.000 1.036 130 L CA -0.029 54.841 54.840 0.050 0.000 0.807 130 L CB 1.594 43.671 42.059 0.031 0.000 1.226 130 L HN 0.519 nan 8.230 nan 0.000 0.433 131 L N 1.668 122.949 121.223 0.097 0.000 2.940 131 L HA 0.527 4.867 4.340 0.000 0.000 0.270 131 L C -1.587 175.336 176.870 0.089 0.000 1.030 131 L CA -0.431 54.479 54.840 0.117 0.000 0.928 131 L CB 2.342 44.523 42.059 0.204 0.000 1.506 131 L HN 0.679 nan 8.230 nan 0.000 0.405 132 E N 0.178 120.426 120.200 0.079 0.000 2.266 132 E HA 0.580 4.930 4.350 0.000 0.000 0.268 132 E C -1.305 175.333 176.600 0.063 0.000 0.879 132 E CA -0.770 55.668 56.400 0.062 0.000 0.762 132 E CB 1.999 31.727 29.700 0.047 0.000 1.199 132 E HN 0.482 nan 8.360 nan 0.000 0.422 133 S N 2.569 118.305 115.700 0.061 0.000 2.565 133 S HA 0.255 4.726 4.470 0.000 0.000 0.276 133 S C -0.303 174.324 174.600 0.045 0.000 1.326 133 S CA -0.252 57.984 58.200 0.060 0.000 1.045 133 S CB 0.233 63.473 63.200 0.066 0.000 0.918 133 S HN 0.530 nan 8.310 nan 0.000 0.505 134 N N 2.447 121.171 118.700 0.040 0.000 3.455 134 N HA 0.262 5.002 4.740 0.000 0.000 0.358 134 N C 0.124 175.647 175.510 0.021 0.000 1.580 134 N CA -0.614 52.452 53.050 0.027 0.000 0.692 134 N CB 0.602 39.101 38.487 0.019 0.000 1.978 134 N HN 0.706 nan 8.380 nan 0.000 0.651 135 E N 0.374 120.579 120.200 0.009 0.000 2.442 135 E HA 0.023 4.373 4.350 0.000 0.000 0.195 135 E C 0.958 177.551 176.600 -0.011 0.000 1.030 135 E CA 0.686 57.085 56.400 -0.002 0.000 0.869 135 E CB 0.441 30.137 29.700 -0.008 0.000 0.857 135 E HN 0.385 nan 8.360 nan 0.000 0.505 136 Q N 0.991 120.782 119.800 -0.014 0.000 2.385 136 Q HA 0.041 4.381 4.340 0.000 0.000 0.195 136 Q C 0.733 176.714 176.000 -0.031 0.000 0.977 136 Q CA 0.113 55.891 55.803 -0.040 0.000 0.856 136 Q CB 0.032 28.729 28.738 -0.068 0.000 0.986 136 Q HN 0.173 nan 8.270 nan 0.000 0.558 137 N N 2.631 121.311 118.700 -0.032 0.000 2.498 137 N HA -0.002 4.738 4.740 0.000 0.000 0.277 137 N C -0.630 174.922 175.510 0.069 0.000 1.208 137 N CA 0.162 53.211 53.050 -0.002 0.000 1.029 137 N CB 0.315 38.798 38.487 -0.005 0.000 1.403 137 N HN 0.129 nan 8.380 nan 0.000 0.500 138 R N 1.402 121.991 120.500 0.148 0.000 4.624 138 R HA 0.041 4.382 4.340 0.000 0.000 0.214 138 R C 1.288 177.718 176.300 0.216 0.000 2.026 138 R CA -0.524 55.687 56.100 0.184 0.000 1.676 138 R CB -0.128 30.302 30.300 0.217 0.000 1.291 138 R HN 0.367 nan 8.270 nan 0.000 0.739 139 L N 0.689 121.997 121.223 0.142 0.000 2.064 139 L HA -0.276 4.065 4.340 0.000 0.000 0.216 139 L C 1.557 178.509 176.870 0.136 0.000 1.077 139 L CA 1.880 56.795 54.840 0.126 0.000 0.766 139 L CB -0.300 41.820 42.059 0.102 0.000 0.890 139 L HN 0.438 nan 8.230 nan 0.000 0.435 140 L N -1.454 119.844 121.223 0.124 0.000 2.072 140 L HA -0.212 4.128 4.340 0.000 0.000 0.205 140 L C 2.546 179.500 176.870 0.140 0.000 1.079 140 L CA 1.197 56.101 54.840 0.107 0.000 0.752 140 L CB -0.464 41.642 42.059 0.078 0.000 0.906 140 L HN 0.378 nan 8.230 nan 0.000 0.436 141 Q N -0.886 119.032 119.800 0.196 0.000 2.291 141 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 141 Q C 1.797 178.017 176.000 0.367 0.000 0.976 141 Q CA 1.118 57.104 55.803 0.305 0.000 0.875 141 Q CB -0.095 28.807 28.738 0.274 0.000 0.927 141 Q HN 0.338 nan 8.270 nan 0.000 0.450 142 S N 0.254 116.131 115.700 0.295 0.000 2.671 142 S HA 0.197 4.668 4.470 0.000 0.000 0.220 142 S C 0.138 174.750 174.600 0.021 0.000 0.951 142 S CA 0.117 58.403 58.200 0.142 0.000 0.932 142 S CB 0.154 63.401 63.200 0.079 0.000 0.777 142 S HN 0.167 nan 8.310 nan 0.000 0.508 143 L N 1.240 122.487 121.223 0.039 0.000 2.370 143 L HA 0.429 4.770 4.340 0.000 0.000 0.266 143 L C -2.756 174.112 176.870 -0.003 0.000 1.002 143 L CA -2.739 52.107 54.840 0.011 0.000 0.818 143 L CB 1.910 43.992 42.059 0.038 0.000 1.325 143 L HN -0.263 nan 8.230 nan 0.000 0.418 144 P HA 0.108 nan 4.420 nan 0.000 0.238 144 P C -1.000 176.316 177.300 0.026 0.000 1.729 144 P CA 0.428 63.535 63.100 0.011 0.000 1.055 144 P CB -0.675 31.033 31.700 0.013 0.000 1.980 145 I N -2.843 117.743 120.570 0.027 0.000 2.619 145 I HA 0.553 4.723 4.170 0.000 0.000 0.292 145 I C -0.806 175.322 176.117 0.019 0.000 1.100 145 I CA -1.214 60.098 61.300 0.020 0.000 1.043 145 I CB 2.481 40.491 38.000 0.016 0.000 1.239 145 I HN -0.305 nan 8.210 nan 0.000 0.420 146 D N 5.371 125.773 120.400 0.003 0.000 2.345 146 D HA 0.430 5.070 4.640 0.000 0.000 0.247 146 D C -0.424 175.861 176.300 -0.025 0.000 1.108 146 D CA 0.022 54.010 54.000 -0.020 0.000 0.894 146 D CB 1.307 42.081 40.800 -0.044 0.000 1.203 146 D HN 0.536 nan 8.370 nan 0.000 0.430 147 R N 0.663 121.133 120.500 -0.049 0.000 2.744 147 R HA 0.259 4.599 4.340 0.000 0.000 0.279 147 R C -0.263 175.984 176.300 -0.088 0.000 0.977 147 R CA -0.792 55.288 56.100 -0.034 0.000 0.906 147 R CB 1.906 32.195 30.300 -0.019 0.000 1.197 147 R HN 0.443 nan 8.270 nan 0.000 0.463 148 H N 3.560 122.600 119.070 -0.050 0.000 3.205 148 H HA 0.164 4.720 4.556 0.000 0.000 0.262 148 H C -0.187 175.089 175.328 -0.086 0.000 1.333 148 H CA 0.746 56.761 56.048 -0.056 0.000 1.499 148 H CB 0.282 30.020 29.762 -0.040 0.000 1.609 148 H HN 0.239 nan 8.280 nan 0.000 0.498 149 M N 3.135 122.693 119.600 -0.071 0.000 2.690 149 M HA 0.242 4.722 4.480 0.000 0.000 0.302 149 M C -1.480 174.745 176.300 -0.125 0.000 1.234 149 M CA -1.693 53.509 55.300 -0.163 0.000 0.853 149 M CB 2.244 34.613 32.600 -0.385 0.000 1.748 149 M HN 0.213 nan 8.290 nan 0.000 0.469 150 P HA 0.134 nan 4.420 nan 0.000 0.252 150 P C -1.422 175.938 177.300 0.099 0.000 1.218 150 P CA 0.676 63.794 63.100 0.030 0.000 0.807 150 P CB 0.049 31.819 31.700 0.116 0.000 1.072 151 Y N -2.198 118.099 120.300 -0.006 0.000 2.534 151 Y HA 0.485 5.035 4.550 0.000 0.000 0.345 151 Y C -0.384 175.508 175.900 -0.014 0.000 1.031 151 Y CA -2.307 55.787 58.100 -0.010 0.000 1.022 151 Y CB 0.584 39.034 38.460 -0.018 0.000 1.292 151 Y HN -0.377 nan 8.280 nan 0.000 0.459 152 I N 3.416 124.059 120.570 0.121 0.000 2.752 152 I HA -0.048 4.122 4.170 0.000 0.000 0.286 152 I C 0.568 176.733 176.117 0.079 0.000 1.180 152 I CA 0.439 61.773 61.300 0.057 0.000 1.404 152 I CB -0.159 37.893 38.000 0.087 0.000 1.389 152 I HN 0.812 nan 8.210 nan 0.000 0.549 153 Q N 5.745 125.502 119.800 -0.071 0.000 2.326 153 Q HA 0.056 4.396 4.340 0.000 0.000 0.314 153 Q C -1.006 174.919 176.000 -0.126 0.000 1.091 153 Q CA 0.604 56.332 55.803 -0.124 0.000 0.974 153 Q CB 0.622 29.278 28.738 -0.136 0.000 1.220 153 Q HN 0.459 nan 8.270 nan 0.000 0.398 154 V N 5.017 124.797 119.914 -0.224 0.000 2.715 154 V HA 0.551 4.672 4.120 0.000 0.000 0.310 154 V C -0.347 175.457 176.094 -0.482 0.000 1.054 154 V CA -0.811 61.374 62.300 -0.192 0.000 0.928 154 V CB 1.866 33.689 31.823 -0.000 0.000 1.007 154 V HN 0.873 nan 8.190 nan 0.000 0.437 155 H N 2.644 121.725 119.070 0.019 0.000 2.949 155 H HA 0.705 5.261 4.556 0.000 0.000 0.356 155 H C -0.944 174.435 175.328 0.086 0.000 1.212 155 H CA -0.916 55.126 56.048 -0.010 0.000 1.136 155 H CB 2.398 32.220 29.762 0.100 0.000 1.869 155 H HN 0.382 nan 8.280 nan 0.000 0.556 156 R N -0.077 120.619 120.500 0.327 0.000 2.888 156 R HA 0.774 5.115 4.340 0.000 0.000 0.266 156 R C -0.439 176.232 176.300 0.618 0.000 1.020 156 R CA -0.866 55.456 56.100 0.370 0.000 0.963 156 R CB 1.958 32.386 30.300 0.213 0.000 1.197 156 R HN 0.734 nan 8.270 nan 0.000 0.481 157 A N 1.345 124.386 122.820 0.369 0.000 2.352 157 A HA 0.884 5.204 4.320 0.000 0.000 0.299 157 A C -0.597 177.021 177.584 0.057 0.000 1.160 157 A CA -0.523 51.615 52.037 0.169 0.000 0.933 157 A CB 0.887 19.922 19.000 0.057 0.000 1.387 157 A HN 0.456 nan 8.150 nan 0.000 0.487 164 T N -0.698 113.885 114.554 0.048 0.000 2.770 164 T HA -0.018 4.332 4.350 0.000 0.000 0.258 164 T C 0.543 175.271 174.700 0.047 0.000 1.039 164 T CA 1.254 63.385 62.100 0.052 0.000 1.143 164 T CB -0.054 68.841 68.868 0.045 0.000 0.866 164 T HN 0.517 nan 8.240 nan 0.000 0.428 165 D N 1.042 121.465 120.400 0.039 0.000 2.385 165 D HA 0.180 4.820 4.640 0.000 0.000 0.254 165 D C 1.300 177.622 176.300 0.038 0.000 1.053 165 D CA -0.105 53.917 54.000 0.036 0.000 0.992 165 D CB 0.996 41.814 40.800 0.030 0.000 1.145 165 D HN 0.222 nan 8.370 nan 0.000 0.523 166 T N -2.828 111.748 114.554 0.037 0.000 2.857 166 T HA -0.129 4.221 4.350 0.000 0.000 0.266 166 T C 1.661 176.383 174.700 0.037 0.000 1.048 166 T CA 1.547 63.671 62.100 0.039 0.000 1.139 166 T CB -1.047 67.845 68.868 0.040 0.000 0.874 166 T HN 0.426 nan 8.240 nan 0.000 0.455 167 T N 1.646 116.220 114.554 0.032 0.000 2.822 167 T HA -0.114 4.236 4.350 0.000 0.000 0.270 167 T C 2.176 176.893 174.700 0.028 0.000 1.064 167 T CA 1.534 63.652 62.100 0.029 0.000 1.131 167 T CB -0.593 68.289 68.868 0.023 0.000 0.858 167 T HN 0.505 nan 8.240 nan 0.000 0.483 168 S N 0.185 115.903 115.700 0.029 0.000 2.371 168 S HA 0.088 4.558 4.470 0.000 0.000 0.221 168 S C 2.037 176.658 174.600 0.036 0.000 1.036 168 S CA 0.704 58.921 58.200 0.028 0.000 0.965 168 S CB -0.378 62.839 63.200 0.028 0.000 0.845 168 S HN 0.440 nan 8.310 nan 0.000 0.475 169 M N 1.228 120.852 119.600 0.041 0.000 2.088 169 M HA -0.226 4.254 4.480 0.000 0.000 0.256 169 M C 2.177 178.506 176.300 0.048 0.000 1.071 169 M CA 1.792 57.119 55.300 0.046 0.000 1.097 169 M CB -0.334 32.295 32.600 0.048 0.000 1.315 169 M HN 0.284 nan 8.290 nan 0.000 0.406 170 R N -0.194 120.333 120.500 0.046 0.000 2.120 170 R HA -0.111 4.229 4.340 0.000 0.000 0.234 170 R C 1.693 178.019 176.300 0.044 0.000 1.123 170 R CA 1.482 57.609 56.100 0.046 0.000 0.975 170 R CB -0.547 29.780 30.300 0.045 0.000 0.866 170 R HN 0.560 nan 8.270 nan 0.000 0.446 171 N N 0.812 119.537 118.700 0.042 0.000 2.270 171 N HA -0.122 4.619 4.740 0.000 0.000 0.181 171 N C 1.702 177.254 175.510 0.070 0.000 1.016 171 N CA 0.665 53.741 53.050 0.044 0.000 0.870 171 N CB -0.133 38.370 38.487 0.027 0.000 0.979 171 N HN 0.099 nan 8.380 nan 0.000 0.431 172 L N 1.207 122.474 121.223 0.072 0.000 2.005 172 L HA -0.022 4.318 4.340 0.000 0.000 0.207 172 L C 2.035 178.981 176.870 0.128 0.000 1.072 172 L CA 1.211 56.119 54.840 0.114 0.000 0.744 172 L CB -1.006 41.105 42.059 0.086 0.000 0.895 172 L HN 0.075 nan 8.230 nan 0.000 0.433 173 L N -0.037 121.227 121.223 0.069 0.000 2.187 173 L HA -0.037 4.303 4.340 0.000 0.000 0.213 173 L C 2.190 179.055 176.870 -0.008 0.000 1.100 173 L CA 1.923 56.780 54.840 0.027 0.000 0.765 173 L CB -1.352 40.725 42.059 0.029 0.000 0.904 173 L HN 0.319 nan 8.230 nan 0.000 0.437 174 G N -1.445 107.374 108.800 0.032 0.000 2.471 174 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 174 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 174 G C 1.369 176.301 174.900 0.053 0.000 1.125 174 G CA 0.830 45.942 45.100 0.020 0.000 0.775 174 G HN 0.515 nan 8.290 nan 0.000 0.548 175 F N 1.749 121.660 119.950 -0.066 0.000 2.343 175 F HA 0.070 4.597 4.527 0.000 0.000 0.286 175 F C 2.821 178.569 175.800 -0.087 0.000 1.057 175 F CA 1.730 59.690 58.000 -0.066 0.000 1.365 175 F CB -0.452 38.527 39.000 -0.035 0.000 1.114 175 F HN 0.106 nan 8.300 nan 0.000 0.545 176 T N -1.726 112.713 114.554 -0.193 0.000 2.995 176 T HA -0.097 4.253 4.350 0.000 0.000 0.269 176 T C 1.838 176.350 174.700 -0.312 0.000 1.091 176 T CA 1.039 62.952 62.100 -0.313 0.000 1.128 176 T CB -1.083 67.736 68.868 -0.081 0.000 0.891 176 T HN 0.306 nan 8.240 nan 0.000 0.492 177 S N 0.525 116.034 115.700 -0.320 0.000 2.786 177 S HA 0.230 4.701 4.470 0.000 0.000 0.223 177 S C 1.329 175.660 174.600 -0.449 0.000 0.956 177 S CA -0.479 57.388 58.200 -0.555 0.000 0.961 177 S CB -0.243 62.435 63.200 -0.871 0.000 0.784 177 S HN 0.478 nan 8.310 nan 0.000 0.519 178 K N 0.283 120.481 120.400 -0.337 0.000 2.450 178 K HA 0.368 4.688 4.320 0.000 0.000 0.206 178 K C 0.252 176.706 176.600 -0.243 0.000 1.148 178 K CA -0.035 56.103 56.287 -0.248 0.000 1.014 178 K CB 0.402 32.767 32.500 -0.226 0.000 0.966 178 K HN 0.397 nan 8.250 nan 0.000 0.566 179 L N 2.016 123.029 121.223 -0.350 0.000 2.456 179 L HA 0.180 4.520 4.340 0.000 0.000 0.257 179 L C 1.122 177.896 176.870 -0.159 0.000 1.162 179 L CA -0.540 54.096 54.840 -0.339 0.000 0.808 179 L CB 0.673 42.307 42.059 -0.708 0.000 1.136 179 L HN 0.018 nan 8.230 nan 0.000 0.466 180 S N -0.158 115.527 115.700 -0.025 0.000 2.596 180 S HA 0.418 4.888 4.470 0.000 0.000 0.260 180 S C -0.071 174.620 174.600 0.153 0.000 1.336 180 S CA -0.274 57.985 58.200 0.098 0.000 0.993 180 S CB 1.009 64.303 63.200 0.157 0.000 0.923 180 S HN 0.782 nan 8.310 nan 0.000 0.567 181 T N -2.350 112.260 114.554 0.094 0.000 2.864 181 T HA 0.596 4.946 4.350 0.000 0.000 0.299 181 T C -0.708 173.995 174.700 0.005 0.000 1.166 181 T CA -0.882 61.261 62.100 0.072 0.000 1.007 181 T CB 1.170 70.071 68.868 0.056 0.000 1.219 181 T HN 0.601 nan 8.240 nan 0.000 0.506 182 T N 2.284 116.825 114.554 -0.021 0.000 2.837 182 T HA 0.513 4.863 4.350 0.000 0.000 0.285 182 T C 0.314 174.973 174.700 -0.069 0.000 0.984 182 T CA -0.649 61.405 62.100 -0.077 0.000 1.049 182 T CB 0.424 69.232 68.868 -0.100 0.000 0.947 182 T HN 0.475 nan 8.240 nan 0.000 0.472 183 L N 3.379 124.527 121.223 -0.125 0.000 2.439 183 L HA 0.424 4.764 4.340 0.000 0.000 0.269 183 L C -0.039 176.779 176.870 -0.086 0.000 1.179 183 L CA -0.253 54.505 54.840 -0.136 0.000 0.828 183 L CB 0.376 42.254 42.059 -0.301 0.000 1.106 183 L HN 0.511 nan 8.230 nan 0.000 0.467 184 I N 3.806 124.360 120.570 -0.027 0.000 2.411 184 I HA 0.296 4.466 4.170 0.000 0.000 0.284 184 I C -2.123 173.980 176.117 -0.023 0.000 1.012 184 I CA -1.916 59.382 61.300 -0.003 0.000 1.119 184 I CB 1.637 39.665 38.000 0.047 0.000 1.261 184 I HN 0.389 nan 8.210 nan 0.000 0.448 185 P HA 0.225 nan 4.420 nan 0.000 0.276 185 P C -1.212 176.018 177.300 -0.118 0.000 1.230 185 P CA 0.109 63.114 63.100 -0.158 0.000 0.776 185 P CB 0.591 32.228 31.700 -0.105 0.000 0.888 186 H N -0.070 118.990 119.070 -0.015 0.000 2.670 186 H HA 0.685 5.241 4.556 0.000 0.000 0.361 186 H C -0.081 175.223 175.328 -0.040 0.000 1.169 186 H CA -0.997 55.015 56.048 -0.061 0.000 1.198 186 H CB 0.983 30.675 29.762 -0.117 0.000 1.700 186 H HN 0.353 nan 8.280 nan 0.000 0.542 187 N N 0.089 118.886 118.700 0.161 0.000 2.966 187 N HA 0.362 5.102 4.740 0.000 0.000 0.314 187 N C 0.641 176.172 175.510 0.034 0.000 1.397 187 N CA -0.501 52.609 53.050 0.100 0.000 0.776 187 N CB 0.858 39.369 38.487 0.040 0.000 1.576 187 N HN 0.689 nan 8.380 nan 0.000 0.592 188 A N -0.414 122.413 122.820 0.012 0.000 1.978 188 A HA -0.208 4.112 4.320 0.000 0.000 0.220 188 A C 1.910 179.470 177.584 -0.040 0.000 1.170 188 A CA 1.731 53.755 52.037 -0.020 0.000 0.636 188 A CB -0.848 18.144 19.000 -0.014 0.000 0.810 188 A HN 0.792 nan 8.150 nan 0.000 0.448 189 Q N -0.766 119.015 119.800 -0.032 0.000 2.311 189 Q HA -0.095 4.246 4.340 0.000 0.000 0.203 189 Q C 1.642 177.605 176.000 -0.062 0.000 0.954 189 Q CA 1.671 57.449 55.803 -0.042 0.000 0.885 189 Q CB 0.048 28.767 28.738 -0.031 0.000 0.963 189 Q HN 0.794 nan 8.270 nan 0.000 0.471 190 T N -3.909 110.602 114.554 -0.071 0.000 2.954 190 T HA 0.045 4.395 4.350 0.000 0.000 0.252 190 T C 0.306 174.905 174.700 -0.169 0.000 0.983 190 T CA -0.145 61.892 62.100 -0.105 0.000 0.941 190 T CB 0.033 68.847 68.868 -0.091 0.000 1.141 190 T HN 0.028 nan 8.240 nan 0.000 0.500 191 D N 4.274 124.564 120.400 -0.183 0.000 2.487 191 D HA 0.107 4.747 4.640 0.000 0.000 0.243 191 D C -1.089 175.091 176.300 -0.200 0.000 1.154 191 D CA -1.776 52.048 54.000 -0.293 0.000 0.876 191 D CB 1.455 42.046 40.800 -0.348 0.000 1.161 191 D HN 0.104 nan 8.370 nan 0.000 0.478 192 P HA -0.051 nan 4.420 nan 0.000 0.225 192 P C 1.077 178.302 177.300 -0.125 0.000 1.156 192 P CA 0.543 63.603 63.100 -0.067 0.000 0.787 192 P CB 0.283 32.031 31.700 0.080 0.000 0.802 193 L N -0.735 120.384 121.223 -0.174 0.000 2.715 193 L HA 0.164 4.504 4.340 0.000 0.000 0.238 193 L C 0.716 177.469 176.870 -0.195 0.000 1.212 193 L CA 0.093 54.770 54.840 -0.272 0.000 1.017 193 L CB -0.290 41.611 42.059 -0.263 0.000 1.269 193 L HN -0.100 nan 8.230 nan 0.000 0.452 194 S N -1.461 114.143 115.700 -0.160 0.000 2.810 194 S HA 0.875 5.346 4.470 0.000 0.000 0.315 194 S C 0.208 174.747 174.600 -0.102 0.000 1.138 194 S CA -0.101 58.028 58.200 -0.119 0.000 0.889 194 S CB 1.911 65.049 63.200 -0.103 0.000 1.236 194 S HN 0.413 nan 8.310 nan 0.000 0.548 195 G N 1.359 110.112 108.800 -0.078 0.000 2.693 195 G HA2 -0.143 3.817 3.960 0.000 0.000 0.226 195 G HA3 -0.143 3.817 3.960 0.000 0.000 0.226 195 G C -2.366 172.496 174.900 -0.063 0.000 1.354 195 G CA -0.112 44.949 45.100 -0.065 0.000 0.873 195 G HN 0.556 nan 8.290 nan 0.000 0.562 196 P HA 0.145 nan 4.420 nan 0.000 0.214 196 P C 1.147 178.417 177.300 -0.050 0.000 1.162 196 P CA 2.296 65.369 63.100 -0.044 0.000 0.871 196 P CB 0.030 31.710 31.700 -0.034 0.000 0.783 197 T N -2.771 111.754 114.554 -0.049 0.000 3.466 197 T HA 0.329 4.679 4.350 0.000 0.000 0.297 197 T C -2.811 171.851 174.700 -0.063 0.000 1.640 197 T CA -1.970 60.101 62.100 -0.048 0.000 1.631 197 T CB 0.224 69.077 68.868 -0.025 0.000 0.928 197 T HN -0.000 nan 8.240 nan 0.000 0.688 198 P HA 0.239 nan 4.420 nan 0.000 0.269 198 P C -0.073 177.007 177.300 -0.368 0.000 1.252 198 P CA 0.026 62.950 63.100 -0.293 0.000 0.780 198 P CB -0.108 31.371 31.700 -0.369 0.000 0.829 199 F N 0.921 120.562 119.950 -0.516 0.000 2.439 199 F HA -0.262 4.265 4.527 0.000 0.000 0.353 199 F C 1.974 177.514 175.800 -0.433 0.000 0.600 199 F CA 1.062 58.553 58.000 -0.848 0.000 1.636 199 F CB -2.856 35.717 39.000 -0.712 0.000 2.155 199 F HN 0.366 nan 8.300 nan 0.000 0.283 200 S N -0.342 115.335 115.700 -0.039 0.000 2.383 200 S HA -0.203 4.268 4.470 0.000 0.000 0.229 200 S C 1.993 176.569 174.600 -0.039 0.000 1.030 200 S CA 1.529 59.698 58.200 -0.051 0.000 1.002 200 S CB -0.618 62.573 63.200 -0.015 0.000 0.829 200 S HN 0.709 nan 8.310 nan 0.000 0.467 201 S N 0.814 116.570 115.700 0.093 0.000 2.558 201 S HA 0.261 4.731 4.470 0.000 0.000 0.217 201 S C 1.591 176.238 174.600 0.077 0.000 0.975 201 S CA 0.135 58.401 58.200 0.110 0.000 0.912 201 S CB -0.747 62.547 63.200 0.156 0.000 0.776 201 S HN 0.533 nan 8.310 nan 0.000 0.526 202 I N 0.533 121.063 120.570 -0.066 0.000 2.145 202 I HA -0.251 3.919 4.170 0.000 0.000 0.244 202 I C 1.574 177.644 176.117 -0.080 0.000 1.075 202 I CA 1.822 63.010 61.300 -0.186 0.000 1.332 202 I CB -0.170 37.450 38.000 -0.634 0.000 1.033 202 I HN 0.264 nan 8.210 nan 0.000 0.410 203 F N -0.354 119.597 119.950 0.002 0.000 2.293 203 F HA -0.105 4.422 4.527 0.000 0.000 0.297 203 F C 2.348 178.150 175.800 0.003 0.000 1.089 203 F CA 0.968 58.962 58.000 -0.011 0.000 1.377 203 F CB -0.917 38.068 39.000 -0.025 0.000 1.051 203 F HN 0.091 nan 8.300 nan 0.000 0.511 204 M N -0.023 119.693 119.600 0.192 0.000 2.156 204 M HA -0.163 4.317 4.480 0.000 0.000 0.264 204 M C 1.644 177.997 176.300 0.088 0.000 1.067 204 M CA 1.744 57.126 55.300 0.137 0.000 1.131 204 M CB -0.230 32.452 32.600 0.136 0.000 1.368 204 M HN -0.110 nan 8.290 nan 0.000 0.416 205 D N 0.127 120.589 120.400 0.103 0.000 2.104 205 D HA -0.146 4.494 4.640 0.000 0.000 0.194 205 D C 1.880 178.190 176.300 0.016 0.000 0.994 205 D CA 2.022 56.086 54.000 0.107 0.000 0.830 205 D CB -0.509 40.407 40.800 0.192 0.000 0.959 205 D HN 0.392 nan 8.370 nan 0.000 0.452 206 T N -0.185 114.368 114.554 -0.002 0.000 2.821 206 T HA -0.134 4.216 4.350 0.000 0.000 0.267 206 T C 2.139 176.666 174.700 -0.289 0.000 1.046 206 T CA 1.028 62.971 62.100 -0.261 0.000 1.139 206 T CB -0.462 68.404 68.868 -0.003 0.000 0.871 206 T HN 0.304 nan 8.240 nan 0.000 0.454 207 C N 2.766 122.008 119.300 -0.098 0.000 2.432 207 C HA 0.070 4.530 4.460 0.000 0.000 0.280 207 C C 2.447 177.376 174.990 -0.101 0.000 1.353 207 C CA 0.455 59.423 59.018 -0.083 0.000 1.766 207 C CB -0.994 26.739 27.740 -0.012 0.000 1.924 207 C HN 0.626 nan 8.230 nan 0.000 0.509 208 R N -0.076 120.368 120.500 -0.093 0.000 2.432 208 R HA 0.314 4.654 4.340 0.000 0.000 0.260 208 R C 1.742 177.990 176.300 -0.087 0.000 0.935 208 R CA 0.791 56.852 56.100 -0.065 0.000 1.080 208 R CB -0.517 29.776 30.300 -0.013 0.000 1.155 208 R HN 0.414 nan 8.270 nan 0.000 0.531 209 G N 1.808 110.466 108.800 -0.236 0.000 2.497 209 G HA2 0.093 4.053 3.960 0.000 0.000 0.210 209 G HA3 0.093 4.053 3.960 0.000 0.000 0.210 209 G C 0.621 175.360 174.900 -0.269 0.000 1.177 209 G CA -0.359 44.587 45.100 -0.257 0.000 0.822 209 G HN 0.077 nan 8.290 nan 0.000 0.550 210 L N 1.592 122.500 121.223 -0.525 0.000 2.667 210 L HA 0.250 4.590 4.340 0.000 0.000 0.278 210 L C 1.620 178.452 176.870 -0.064 0.000 1.217 210 L CA 1.168 55.881 54.840 -0.211 0.000 0.935 210 L CB 0.272 42.208 42.059 -0.206 0.000 1.193 210 L HN 0.510 nan 8.230 nan 0.000 0.493 211 G N 2.542 111.351 108.800 0.015 0.000 2.213 211 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 211 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 211 G C 0.690 175.616 174.900 0.043 0.000 0.992 211 G CA 0.112 45.226 45.100 0.024 0.000 0.632 211 G HN 0.669 nan 8.290 nan 0.000 0.511 212 N N 0.226 118.966 118.700 0.066 0.000 2.166 212 N HA 0.414 5.154 4.740 0.000 0.000 0.213 212 N C 0.893 176.476 175.510 0.121 0.000 1.222 212 N CA 0.680 53.779 53.050 0.081 0.000 0.900 212 N CB 1.155 39.686 38.487 0.074 0.000 1.055 212 N HN 0.718 nan 8.380 nan 0.000 0.515 213 A N 1.074 123.997 122.820 0.170 0.000 2.269 213 A HA 0.502 4.822 4.320 0.000 0.000 0.319 213 A C 0.070 177.738 177.584 0.140 0.000 1.110 213 A CA -0.317 51.846 52.037 0.210 0.000 0.847 213 A CB 0.951 20.188 19.000 0.395 0.000 1.161 213 A HN 0.002 nan 8.150 nan 0.000 0.497 214 K N 0.762 121.227 120.400 0.107 0.000 2.267 214 K HA 0.504 4.824 4.320 0.000 0.000 0.282 214 K C -1.336 175.304 176.600 0.067 0.000 1.078 214 K CA -0.025 56.305 56.287 0.071 0.000 0.903 214 K CB 0.299 32.824 32.500 0.041 0.000 1.111 214 K HN 0.518 nan 8.250 nan 0.000 0.475 215 L N 3.056 124.324 121.223 0.075 0.000 2.346 215 L HA 0.634 4.974 4.340 0.000 0.000 0.274 215 L C -1.122 175.769 176.870 0.035 0.000 1.007 215 L CA 0.063 54.943 54.840 0.066 0.000 0.818 215 L CB 2.110 44.246 42.059 0.127 0.000 1.284 215 L HN 0.673 nan 8.230 nan 0.000 0.424 216 S N 5.486 121.191 115.700 0.008 0.000 2.614 216 S HA 0.725 5.195 4.470 0.000 0.000 0.288 216 S C -1.462 173.111 174.600 -0.046 0.000 1.137 216 S CA -0.686 57.504 58.200 -0.017 0.000 0.992 216 S CB 0.676 63.857 63.200 -0.032 0.000 1.026 216 S HN 0.600 nan 8.310 nan 0.000 0.486 217 L N 4.373 125.562 121.223 -0.057 0.000 2.343 217 L HA 0.537 4.877 4.340 0.000 0.000 0.278 217 L C 0.165 176.949 176.870 -0.143 0.000 0.996 217 L CA -0.886 53.875 54.840 -0.132 0.000 0.831 217 L CB 1.188 43.199 42.059 -0.081 0.000 1.232 217 L HN 0.815 nan 8.230 nan 0.000 0.413 218 N N 2.798 121.382 118.700 -0.192 0.000 2.693 218 N HA -0.227 4.513 4.740 0.000 0.000 0.249 218 N C 0.901 176.349 175.510 -0.103 0.000 1.119 218 N CA 1.473 54.434 53.050 -0.149 0.000 0.717 218 N CB -0.617 37.783 38.487 -0.146 0.000 1.071 218 N HN 1.128 nan 8.380 nan 0.000 0.555 219 G N -3.541 105.201 108.800 -0.097 0.000 2.238 219 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 219 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 219 G C -0.099 174.758 174.900 -0.072 0.000 0.996 219 G CA 0.023 45.067 45.100 -0.094 0.000 0.632 219 G HN 0.484 nan 8.290 nan 0.000 0.503 220 V N 2.677 122.558 119.914 -0.054 0.000 2.406 220 V HA 0.376 4.497 4.120 0.000 0.000 0.272 220 V C 0.448 176.532 176.094 -0.016 0.000 1.043 220 V CA -0.758 61.524 62.300 -0.030 0.000 0.915 220 V CB 1.677 33.490 31.823 -0.017 0.000 0.988 220 V HN 0.404 nan 8.190 nan 0.000 0.466 221 D N 5.007 125.401 120.400 -0.009 0.000 2.450 221 D HA 0.011 4.651 4.640 0.000 0.000 0.247 221 D C -0.607 175.706 176.300 0.021 0.000 1.162 221 D CA -0.171 53.832 54.000 0.006 0.000 0.879 221 D CB 0.769 41.572 40.800 0.006 0.000 1.163 221 D HN 0.214 nan 8.370 nan 0.000 0.472 222 I N 6.959 127.551 120.570 0.036 0.000 2.306 222 I HA 0.244 4.414 4.170 0.000 0.000 0.288 222 I C -2.004 174.146 176.117 0.055 0.000 1.036 222 I CA -2.434 58.897 61.300 0.051 0.000 1.221 222 I CB 0.726 38.770 38.000 0.074 0.000 1.385 222 I HN 0.220 nan 8.210 nan 0.000 0.472 223 P HA 0.268 nan 4.420 nan 0.000 0.280 223 P C 0.612 177.940 177.300 0.046 0.000 1.272 223 P CA -0.378 62.748 63.100 0.043 0.000 0.819 223 P CB 1.420 33.139 31.700 0.032 0.000 1.122 224 A N 1.221 124.068 122.820 0.044 0.000 1.903 224 A HA -0.297 4.023 4.320 0.000 0.000 0.219 224 A C 2.217 179.820 177.584 0.031 0.000 1.191 224 A CA 2.484 54.545 52.037 0.041 0.000 0.638 224 A CB -1.852 17.170 19.000 0.036 0.000 0.823 224 A HN 0.652 nan 8.150 nan 0.000 0.451 225 N N 0.454 119.170 118.700 0.026 0.000 2.037 225 N HA -0.186 4.554 4.740 0.000 0.000 0.196 225 N C 1.741 177.264 175.510 0.021 0.000 1.034 225 N CA 2.492 55.554 53.050 0.020 0.000 0.861 225 N CB -0.562 37.937 38.487 0.019 0.000 1.039 225 N HN 0.410 nan 8.380 nan 0.000 0.427 226 A N 0.179 123.016 122.820 0.028 0.000 2.014 226 A HA -0.073 4.247 4.320 0.000 0.000 0.218 226 A C 2.181 179.787 177.584 0.036 0.000 1.163 226 A CA 1.048 53.104 52.037 0.031 0.000 0.652 226 A CB -0.453 18.569 19.000 0.037 0.000 0.808 226 A HN 0.517 nan 8.150 nan 0.000 0.449 227 Q N -0.009 119.817 119.800 0.044 0.000 2.030 227 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 227 Q C 1.965 177.976 176.000 0.018 0.000 0.986 227 Q CA 1.853 57.686 55.803 0.049 0.000 0.843 227 Q CB -0.239 28.538 28.738 0.064 0.000 0.904 227 Q HN 0.624 nan 8.270 nan 0.000 0.420 228 K N 0.461 120.865 120.400 0.007 0.000 2.152 228 K HA -0.130 4.190 4.320 0.000 0.000 0.206 228 K C 2.085 178.677 176.600 -0.013 0.000 1.048 228 K CA 0.911 57.193 56.287 -0.009 0.000 0.933 228 K CB -0.121 32.375 32.500 -0.007 0.000 0.721 228 K HN 0.206 nan 8.250 nan 0.000 0.447 229 L N 0.530 121.750 121.223 -0.005 0.000 2.046 229 L HA -0.188 4.152 4.340 0.000 0.000 0.208 229 L C 2.431 179.291 176.870 -0.017 0.000 1.077 229 L CA 0.685 55.517 54.840 -0.013 0.000 0.747 229 L CB -0.391 41.664 42.059 -0.006 0.000 0.896 229 L HN 0.212 nan 8.230 nan 0.000 0.432 230 L N 0.092 121.315 121.223 -0.000 0.000 2.046 230 L HA -0.206 4.134 4.340 0.000 0.000 0.208 230 L C 2.703 179.566 176.870 -0.013 0.000 1.077 230 L CA 1.612 56.455 54.840 0.005 0.000 0.747 230 L CB -0.634 41.450 42.059 0.042 0.000 0.896 230 L HN 0.110 nan 8.230 nan 0.000 0.432 231 R N -0.411 120.076 120.500 -0.022 0.000 2.080 231 R HA -0.196 4.144 4.340 0.000 0.000 0.236 231 R C 1.872 178.142 176.300 -0.050 0.000 1.137 231 R CA 2.169 58.243 56.100 -0.044 0.000 0.943 231 R CB -0.414 29.854 30.300 -0.054 0.000 0.846 231 R HN 0.454 nan 8.270 nan 0.000 0.431 232 D N 0.118 120.491 120.400 -0.045 0.000 2.178 232 D HA -0.110 4.530 4.640 0.000 0.000 0.202 232 D C 1.684 177.948 176.300 -0.059 0.000 0.974 232 D CA 1.317 55.286 54.000 -0.051 0.000 0.841 232 D CB -0.260 40.512 40.800 -0.046 0.000 0.953 232 D HN 0.410 nan 8.370 nan 0.000 0.478 233 A N 0.541 123.328 122.820 -0.055 0.000 1.972 233 A HA -0.087 4.234 4.320 0.000 0.000 0.219 233 A C 2.287 179.834 177.584 -0.062 0.000 1.169 233 A CA 0.768 52.769 52.037 -0.060 0.000 0.635 233 A CB -0.591 18.379 19.000 -0.049 0.000 0.810 233 A HN 0.209 nan 8.150 nan 0.000 0.446 234 L N -2.153 119.032 121.223 -0.063 0.000 2.270 234 L HA 0.137 4.477 4.340 0.000 0.000 0.210 234 L C 1.895 178.700 176.870 -0.109 0.000 1.104 234 L CA 0.860 55.651 54.840 -0.081 0.000 0.804 234 L CB -0.082 41.932 42.059 -0.075 0.000 0.937 234 L HN 0.599 nan 8.230 nan 0.000 0.450 235 G N -0.348 108.393 108.800 -0.098 0.000 2.192 235 G HA2 -0.208 3.752 3.960 0.000 0.000 0.193 235 G HA3 -0.208 3.752 3.960 0.000 0.000 0.193 235 G C 0.239 175.073 174.900 -0.109 0.000 0.999 235 G CA -0.515 44.523 45.100 -0.103 0.000 0.659 235 G HN 0.126 nan 8.290 nan 0.000 0.503 236 L N 1.566 122.722 121.223 -0.112 0.000 2.536 236 L HA 0.270 4.610 4.340 0.000 0.000 0.282 236 L C 1.678 178.513 176.870 -0.058 0.000 1.147 236 L CA -0.077 54.708 54.840 -0.091 0.000 0.936 236 L CB 0.277 42.286 42.059 -0.084 0.000 1.279 236 L HN 0.167 nan 8.230 nan 0.000 0.461 237 K N 1.968 122.340 120.400 -0.046 0.000 2.065 237 K HA 0.004 4.325 4.320 0.000 0.000 0.211 237 K C 0.523 177.110 176.600 -0.022 0.000 1.025 237 K CA 0.873 57.140 56.287 -0.033 0.000 0.948 237 K CB 0.068 32.551 32.500 -0.029 0.000 0.798 237 K HN 0.704 nan 8.250 nan 0.000 0.450 238 D N -0.748 119.645 120.400 -0.011 0.000 2.430 238 D HA 0.022 4.663 4.640 0.000 0.000 0.285 238 D C 0.772 177.084 176.300 0.019 0.000 1.210 238 D CA -0.168 53.829 54.000 -0.004 0.000 1.080 238 D CB 0.077 40.871 40.800 -0.009 0.000 1.134 238 D HN -0.125 nan 8.370 nan 0.000 0.562 239 T N -2.496 112.078 114.554 0.033 0.000 3.057 239 T HA 0.013 4.363 4.350 0.000 0.000 0.254 239 T C 0.949 175.798 174.700 0.249 0.000 1.094 239 T CA 0.512 62.669 62.100 0.094 0.000 1.088 239 T CB -0.266 68.635 68.868 0.054 0.000 0.934 239 T HN 0.356 nan 8.240 nan 0.000 0.497 240 H N 0.969 120.053 119.070 0.023 0.000 2.652 240 H HA 0.256 4.812 4.556 0.000 0.000 0.274 240 H C 0.576 175.919 175.328 0.025 0.000 1.021 240 H CA -0.553 55.517 56.048 0.036 0.000 1.187 240 H CB 0.595 30.372 29.762 0.026 0.000 1.505 240 H HN 0.284 nan 8.280 nan 0.000 0.530 241 S N 1.141 116.900 115.700 0.099 0.000 2.592 241 S HA 0.283 4.753 4.470 0.000 0.000 0.271 241 S C 0.549 175.101 174.600 -0.080 0.000 1.326 241 S CA -0.810 57.390 58.200 -0.000 0.000 1.024 241 S CB 2.019 65.200 63.200 -0.033 0.000 0.921 241 S HN 0.296 nan 8.310 nan 0.000 0.527 242 S N 0.263 115.847 115.700 -0.192 0.000 2.689 242 S HA 0.749 5.219 4.470 0.000 0.000 0.306 242 S C -3.145 171.144 174.600 -0.518 0.000 1.104 242 S CA -1.756 56.105 58.200 -0.565 0.000 0.973 242 S CB 0.162 63.134 63.200 -0.380 0.000 1.121 242 S HN 0.492 nan 8.310 nan 0.000 0.523 243 P HA 0.178 nan 4.420 nan 0.000 0.269 243 P C -0.319 176.839 177.300 -0.237 0.000 1.217 243 P CA -0.021 62.842 63.100 -0.395 0.000 0.783 243 P CB -0.103 31.373 31.700 -0.372 0.000 0.898 244 T N 1.391 115.850 114.554 -0.159 0.000 2.918 244 T HA 0.086 4.436 4.350 0.000 0.000 0.302 244 T C 1.412 176.054 174.700 -0.096 0.000 1.045 244 T CA -0.282 61.755 62.100 -0.106 0.000 1.114 244 T CB 0.583 69.404 68.868 -0.077 0.000 0.965 244 T HN 0.366 nan 8.240 nan 0.000 0.540 245 R N 1.979 122.433 120.500 -0.075 0.000 2.073 245 R HA -0.145 4.195 4.340 0.000 0.000 0.234 245 R C 2.053 178.303 176.300 -0.084 0.000 1.134 245 R CA 1.728 57.782 56.100 -0.076 0.000 0.952 245 R CB -0.431 29.834 30.300 -0.057 0.000 0.850 245 R HN 0.557 nan 8.270 nan 0.000 0.433 246 N N -0.165 118.511 118.700 -0.039 0.000 2.058 246 N HA -0.229 4.511 4.740 0.000 0.000 0.200 246 N C 1.646 177.143 175.510 -0.021 0.000 1.033 246 N CA 2.113 55.170 53.050 0.011 0.000 0.880 246 N CB -0.710 37.795 38.487 0.031 0.000 1.069 246 N HN 0.057 nan 8.380 nan 0.000 0.461 247 V N 0.987 120.875 119.914 -0.043 0.000 2.287 247 V HA -0.215 3.905 4.120 0.000 0.000 0.248 247 V C 2.172 178.220 176.094 -0.077 0.000 1.053 247 V CA 1.548 63.815 62.300 -0.055 0.000 1.027 247 V CB -0.517 31.261 31.823 -0.075 0.000 0.646 247 V HN 0.295 nan 8.190 nan 0.000 0.447 248 I N -0.051 120.460 120.570 -0.098 0.000 2.264 248 I HA -0.238 3.932 4.170 0.000 0.000 0.248 248 I C 2.182 178.218 176.117 -0.136 0.000 1.111 248 I CA 1.638 62.880 61.300 -0.096 0.000 1.382 248 I CB -0.416 37.533 38.000 -0.085 0.000 1.060 248 I HN 0.320 nan 8.210 nan 0.000 0.418 249 D N -0.763 119.497 120.400 -0.234 0.000 2.194 249 D HA -0.081 4.560 4.640 0.000 0.000 0.204 249 D C 1.652 177.621 176.300 -0.552 0.000 0.964 249 D CA 1.280 55.000 54.000 -0.468 0.000 0.846 249 D CB 0.102 40.468 40.800 -0.723 0.000 0.962 249 D HN 0.443 nan 8.370 nan 0.000 0.490 250 H N -1.668 117.393 119.070 -0.015 0.000 3.680 250 H HA 0.397 4.953 4.556 0.000 0.000 0.260 250 H C 1.159 176.476 175.328 -0.018 0.000 1.183 250 H CA 0.635 56.678 56.048 -0.009 0.000 1.159 250 H CB 1.470 31.226 29.762 -0.011 0.000 1.567 250 H HN 0.109 nan 8.280 nan 0.000 0.648 251 G N 1.620 110.448 108.800 0.046 0.000 2.655 251 G HA2 -0.181 3.779 3.960 0.000 0.000 0.680 251 G HA3 -0.181 3.779 3.960 0.000 0.000 0.680 251 G C -0.496 174.393 174.900 -0.018 0.000 1.302 251 G CA -0.562 44.532 45.100 -0.010 0.000 0.872 251 G HN 0.038 nan 8.290 nan 0.000 0.540 252 I N 0.982 121.523 120.570 -0.049 0.000 3.003 252 I HA 0.191 4.361 4.170 0.000 0.000 0.294 252 I C 1.913 178.013 176.117 -0.028 0.000 1.237 252 I CA 0.662 61.937 61.300 -0.043 0.000 1.417 252 I CB 0.430 38.400 38.000 -0.050 0.000 1.340 252 I HN 1.133 nan 8.210 nan 0.000 0.594 253 S N 5.886 121.572 115.700 -0.024 0.000 2.573 253 S HA 0.086 4.556 4.470 0.000 0.000 0.277 253 S C 1.265 175.867 174.600 0.002 0.000 1.346 253 S CA -0.261 57.934 58.200 -0.008 0.000 1.034 253 S CB 0.848 64.045 63.200 -0.005 0.000 0.879 253 S HN 0.682 nan 8.310 nan 0.000 0.528 254 R N 0.697 121.207 120.500 0.016 0.000 2.096 254 R HA -0.153 4.187 4.340 0.000 0.000 0.235 254 R C 2.323 178.676 176.300 0.089 0.000 1.127 254 R CA 1.884 58.000 56.100 0.027 0.000 0.968 254 R CB -0.703 29.604 30.300 0.012 0.000 0.861 254 R HN 0.992 nan 8.270 nan 0.000 0.440 255 H N -0.168 118.890 119.070 -0.019 0.000 2.290 255 H HA -0.140 4.416 4.556 0.000 0.000 0.298 255 H C 1.168 176.489 175.328 -0.011 0.000 1.087 255 H CA 1.643 57.683 56.048 -0.014 0.000 1.291 255 H CB 0.095 29.849 29.762 -0.013 0.000 1.369 255 H HN 0.264 nan 8.280 nan 0.000 0.492 256 D N 0.548 120.910 120.400 -0.064 0.000 2.149 256 D HA -0.147 4.493 4.640 0.000 0.000 0.198 256 D C 2.226 178.516 176.300 -0.016 0.000 0.990 256 D CA 1.225 55.154 54.000 -0.119 0.000 0.839 256 D CB -0.494 40.237 40.800 -0.116 0.000 0.948 256 D HN 0.552 nan 8.370 nan 0.000 0.460 257 A N 0.781 123.609 122.820 0.012 0.000 1.898 257 A HA -0.178 4.142 4.320 0.000 0.000 0.216 257 A C 2.098 179.708 177.584 0.043 0.000 1.181 257 A CA 1.383 53.433 52.037 0.022 0.000 0.620 257 A CB -0.478 18.527 19.000 0.008 0.000 0.819 257 A HN 0.176 nan 8.150 nan 0.000 0.442 258 E N -0.858 119.381 120.200 0.065 0.000 2.110 258 E HA -0.214 4.136 4.350 0.000 0.000 0.193 258 E C 2.180 178.824 176.600 0.073 0.000 0.988 258 E CA 1.221 57.661 56.400 0.067 0.000 0.804 258 E CB -0.088 29.655 29.700 0.072 0.000 0.745 258 E HN 0.762 nan 8.360 nan 0.000 0.458 259 Q N 0.203 120.061 119.800 0.096 0.000 2.311 259 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 259 Q C 1.924 177.949 176.000 0.041 0.000 0.954 259 Q CA 0.536 56.385 55.803 0.076 0.000 0.885 259 Q CB 0.226 29.013 28.738 0.083 0.000 0.963 259 Q HN 0.322 nan 8.270 nan 0.000 0.471 260 I N 0.062 120.652 120.570 0.035 0.000 2.277 260 I HA -0.161 4.009 4.170 0.000 0.000 0.243 260 I C 2.354 178.494 176.117 0.039 0.000 1.094 260 I CA 0.840 62.160 61.300 0.033 0.000 1.393 260 I CB -0.307 37.714 38.000 0.034 0.000 1.078 260 I HN 0.160 nan 8.210 nan 0.000 0.417 261 A N 0.752 123.597 122.820 0.042 0.000 1.940 261 A HA -0.248 4.073 4.320 0.000 0.000 0.219 261 A C 2.426 180.029 177.584 0.031 0.000 1.176 261 A CA 1.658 53.718 52.037 0.039 0.000 0.631 261 A CB -0.668 18.355 19.000 0.039 0.000 0.814 261 A HN 0.334 nan 8.150 nan 0.000 0.446 262 R N -0.327 120.192 120.500 0.032 0.000 2.096 262 R HA -0.109 4.231 4.340 0.000 0.000 0.235 262 R C 1.046 177.361 176.300 0.024 0.000 1.127 262 R CA 1.378 57.494 56.100 0.027 0.000 0.968 262 R CB -0.102 30.215 30.300 0.029 0.000 0.861 262 R HN 0.407 nan 8.270 nan 0.000 0.440 263 E N 0.386 120.602 120.200 0.026 0.000 2.511 263 E HA 0.045 4.395 4.350 0.000 0.000 0.196 263 E C -0.287 176.327 176.600 0.024 0.000 1.066 263 E CA 0.265 56.679 56.400 0.024 0.000 0.871 263 E CB 0.540 30.255 29.700 0.024 0.000 0.863 263 E HN 0.115 nan 8.360 nan 0.000 0.520 264 S N 0.517 116.232 115.700 0.024 0.000 2.501 264 S HA 0.295 4.765 4.470 0.000 0.000 0.301 264 S C -0.076 174.534 174.600 0.017 0.000 1.096 264 S CA -0.684 57.530 58.200 0.023 0.000 1.063 264 S CB 1.739 64.956 63.200 0.028 0.000 1.042 264 S HN -0.046 nan 8.310 nan 0.000 0.494 265 S N 2.297 118.005 115.700 0.014 0.000 2.494 265 S HA 0.621 5.091 4.470 0.000 0.000 0.312 265 S C 0.426 175.028 174.600 0.002 0.000 1.121 265 S CA -0.718 57.488 58.200 0.009 0.000 1.068 265 S CB 0.056 63.261 63.200 0.009 0.000 1.141 265 S HN 0.952 nan 8.310 nan 0.000 0.527 266 G N 1.367 110.168 108.800 0.002 0.000 2.523 266 G HA2 0.512 4.473 3.960 0.000 0.000 0.291 266 G HA3 0.512 4.473 3.960 0.000 0.000 0.291 266 G C -0.650 174.249 174.900 -0.002 0.000 1.450 266 G CA -0.862 44.235 45.100 -0.005 0.000 0.790 266 G HN 0.645 nan 8.290 nan 0.000 0.496 267 S N 0.027 115.723 115.700 -0.006 0.000 2.563 267 S HA 0.115 4.585 4.470 0.000 0.000 0.284 267 S C 0.708 175.308 174.600 0.000 0.000 1.331 267 S CA 0.470 58.669 58.200 -0.002 0.000 1.047 267 S CB 1.182 64.379 63.200 -0.005 0.000 0.859 267 S HN 0.498 nan 8.310 nan 0.000 0.514 268 D N 1.393 121.795 120.400 0.003 0.000 2.190 268 D HA -0.155 4.485 4.640 0.000 0.000 0.200 268 D C 1.716 178.018 176.300 0.003 0.000 0.992 268 D CA 1.508 55.511 54.000 0.004 0.000 0.854 268 D CB -0.087 40.716 40.800 0.005 0.000 0.936 268 D HN 0.818 nan 8.370 nan 0.000 0.462 269 K N 0.620 121.020 120.400 0.001 0.000 2.062 269 K HA -0.117 4.203 4.320 0.000 0.000 0.205 269 K C 2.056 178.654 176.600 -0.003 0.000 1.051 269 K CA 0.952 57.239 56.287 -0.001 0.000 0.941 269 K CB 0.143 32.641 32.500 -0.002 0.000 0.719 269 K HN 0.064 nan 8.250 nan 0.000 0.440 270 Q N 0.259 120.054 119.800 -0.009 0.000 2.083 270 Q HA -0.061 4.279 4.340 0.000 0.000 0.198 270 Q C 1.876 177.874 176.000 -0.003 0.000 0.969 270 Q CA 1.224 57.018 55.803 -0.015 0.000 0.838 270 Q CB 0.123 28.844 28.738 -0.028 0.000 0.900 270 Q HN 0.225 nan 8.270 nan 0.000 0.436 271 K N 0.183 120.585 120.400 0.004 0.000 2.280 271 K HA -0.089 4.231 4.320 0.000 0.000 0.202 271 K C 1.812 178.425 176.600 0.021 0.000 1.047 271 K CA 0.980 57.276 56.287 0.014 0.000 0.942 271 K CB 0.026 32.534 32.500 0.014 0.000 0.739 271 K HN 0.133 nan 8.250 nan 0.000 0.457 272 A N 0.841 123.670 122.820 0.015 0.000 1.984 272 A HA -0.064 4.256 4.320 0.000 0.000 0.214 272 A C 1.776 179.375 177.584 0.025 0.000 1.173 272 A CA 0.685 52.732 52.037 0.017 0.000 0.673 272 A CB -0.052 18.954 19.000 0.011 0.000 0.830 272 A HN 0.199 nan 8.150 nan 0.000 0.453 273 E N -0.227 119.988 120.200 0.024 0.000 2.110 273 E HA -0.114 4.236 4.350 0.000 0.000 0.193 273 E C 1.864 178.507 176.600 0.072 0.000 0.988 273 E CA 1.204 57.625 56.400 0.035 0.000 0.804 273 E CB -0.096 29.609 29.700 0.008 0.000 0.745 273 E HN 0.381 nan 8.360 nan 0.000 0.458 274 V N 0.297 120.249 119.914 0.063 0.000 2.358 274 V HA -0.212 3.908 4.120 0.000 0.000 0.246 274 V C 2.217 178.406 176.094 0.157 0.000 1.047 274 V CA 1.192 63.562 62.300 0.117 0.000 1.035 274 V CB -0.189 31.680 31.823 0.077 0.000 0.658 274 V HN 0.155 nan 8.190 nan 0.000 0.452 275 V N -0.309 119.654 119.914 0.082 0.000 2.427 275 V HA -0.170 3.950 4.120 0.000 0.000 0.248 275 V C 2.606 178.706 176.094 0.009 0.000 1.051 275 V CA 1.615 63.942 62.300 0.045 0.000 1.048 275 V CB -0.584 31.253 31.823 0.024 0.000 0.666 275 V HN 0.527 nan 8.190 nan 0.000 0.456 276 E N -0.263 119.947 120.200 0.017 0.000 2.077 276 E HA -0.222 4.128 4.350 0.000 0.000 0.193 276 E C 2.003 178.546 176.600 -0.096 0.000 0.989 276 E CA 1.421 57.789 56.400 -0.053 0.000 0.800 276 E CB -0.481 29.225 29.700 0.010 0.000 0.746 276 E HN 0.619 nan 8.360 nan 0.000 0.452 277 F N 1.544 121.457 119.950 -0.061 0.000 2.069 277 F HA -0.147 4.380 4.527 0.000 0.000 0.298 277 F C 2.106 177.900 175.800 -0.009 0.000 1.113 277 F CA 1.251 59.263 58.000 0.020 0.000 1.214 277 F CB -0.371 38.654 39.000 0.042 0.000 0.978 277 F HN -0.080 nan 8.300 nan 0.000 0.474 278 L N -0.541 120.614 121.223 -0.113 0.000 2.456 278 L HA -0.201 4.139 4.340 0.000 0.000 0.224 278 L C 1.626 178.371 176.870 -0.208 0.000 1.148 278 L CA 0.444 55.151 54.840 -0.221 0.000 0.825 278 L CB -0.879 41.160 42.059 -0.033 0.000 0.937 278 L HN 0.261 nan 8.230 nan 0.000 0.450 279 C N -0.719 118.438 119.300 -0.239 0.000 2.559 279 C HA 0.180 4.640 4.460 0.000 0.000 0.300 279 C C 0.679 175.521 174.990 -0.246 0.000 1.288 279 C CA -0.519 58.367 59.018 -0.219 0.000 1.699 279 C CB -1.647 25.965 27.740 -0.213 0.000 1.819 279 C HN 0.270 nan 8.230 nan 0.000 0.600 280 H N 0.389 119.378 119.070 -0.135 0.000 2.524 280 H HA 0.271 4.827 4.556 0.000 0.000 0.353 280 H C -1.920 173.319 175.328 -0.149 0.000 1.136 280 H CA -2.059 53.917 56.048 -0.119 0.000 1.193 280 H CB 1.375 31.057 29.762 -0.132 0.000 1.558 280 H HN -0.123 nan 8.280 nan 0.000 0.515 281 P HA -0.078 nan 4.420 nan 0.000 0.219 281 P C 0.806 178.081 177.300 -0.042 0.000 1.150 281 P CA 0.981 64.071 63.100 -0.017 0.000 0.814 281 P CB 0.594 32.284 31.700 -0.016 0.000 0.787 282 E N -0.072 120.106 120.200 -0.036 0.000 2.265 282 E HA -0.102 4.248 4.350 0.000 0.000 0.196 282 E C 2.065 178.626 176.600 -0.064 0.000 0.996 282 E CA 1.192 57.577 56.400 -0.026 0.000 0.832 282 E CB -1.078 28.619 29.700 -0.005 0.000 0.756 282 E HN 0.185 nan 8.360 nan 0.000 0.491 283 A N 1.068 123.740 122.820 -0.246 0.000 1.902 283 A HA -0.093 4.227 4.320 0.000 0.000 0.217 283 A C 2.372 179.861 177.584 -0.159 0.000 1.181 283 A CA 1.742 53.462 52.037 -0.529 0.000 0.623 283 A CB -0.792 17.584 19.000 -1.041 0.000 0.818 283 A HN 0.309 nan 8.150 nan 0.000 0.443 284 A N -0.968 121.794 122.820 -0.097 0.000 1.902 284 A HA -0.080 4.240 4.320 0.000 0.000 0.217 284 A C 2.295 179.907 177.584 0.046 0.000 1.181 284 A CA 2.278 54.310 52.037 -0.007 0.000 0.623 284 A CB -1.284 17.700 19.000 -0.027 0.000 0.818 284 A HN 0.431 nan 8.150 nan 0.000 0.443 285 T N 0.368 114.938 114.554 0.027 0.000 2.684 285 T HA -0.071 4.279 4.350 0.000 0.000 0.267 285 T C 2.217 176.968 174.700 0.084 0.000 1.036 285 T CA 1.765 63.888 62.100 0.038 0.000 1.148 285 T CB -0.457 68.430 68.868 0.031 0.000 0.863 285 T HN 0.604 nan 8.240 nan 0.000 0.436 286 A N 0.778 123.673 122.820 0.125 0.000 1.873 286 A HA 0.037 4.357 4.320 0.000 0.000 0.215 286 A C 2.304 180.000 177.584 0.186 0.000 1.186 286 A CA 1.112 53.256 52.037 0.178 0.000 0.616 286 A CB -0.743 18.404 19.000 0.245 0.000 0.823 286 A HN 0.485 nan 8.150 nan 0.000 0.442 287 I N -0.639 120.053 120.570 0.204 0.000 2.179 287 I HA -0.315 3.855 4.170 0.000 0.000 0.242 287 I C 2.481 178.797 176.117 0.333 0.000 1.088 287 I CA 1.232 62.687 61.300 0.259 0.000 1.357 287 I CB -0.260 37.892 38.000 0.254 0.000 1.051 287 I HN 0.396 nan 8.210 nan 0.000 0.409 288 C N 0.136 119.582 119.300 0.244 0.000 2.466 288 C HA -0.119 4.341 4.460 0.000 0.000 0.278 288 C C 3.270 178.340 174.990 0.135 0.000 1.288 288 C CA 1.180 60.341 59.018 0.238 0.000 1.722 288 C CB -1.119 26.753 27.740 0.221 0.000 2.017 288 C HN 0.641 nan 8.230 nan 0.000 0.488 289 S N 2.265 117.981 115.700 0.027 0.000 2.368 289 S HA -0.125 4.345 4.470 0.000 0.000 0.225 289 S C 2.044 176.868 174.600 0.374 0.000 1.030 289 S CA 1.416 59.587 58.200 -0.050 0.000 0.999 289 S CB -0.755 62.451 63.200 0.010 0.000 0.844 289 S HN 0.615 nan 8.310 nan 0.000 0.459 290 A N 0.536 123.585 122.820 0.381 0.000 2.032 290 A HA 0.036 4.356 4.320 0.000 0.000 0.221 290 A C 1.792 179.478 177.584 0.171 0.000 1.165 290 A CA 1.393 53.602 52.037 0.286 0.000 0.645 290 A CB -0.935 18.060 19.000 -0.009 0.000 0.807 290 A HN 0.562 nan 8.150 nan 0.000 0.453 291 F N -2.570 117.533 119.950 0.255 0.000 2.698 291 F HA 0.195 4.723 4.527 0.000 0.000 0.295 291 F C 0.743 176.659 175.800 0.193 0.000 1.124 291 F CA -0.615 57.503 58.000 0.197 0.000 1.426 291 F CB -0.296 38.789 39.000 0.142 0.000 1.120 291 F HN 0.243 nan 8.300 nan 0.000 0.583 292 Y N 2.503 122.872 120.300 0.115 0.000 3.032 292 Y HA -0.209 4.341 4.550 0.000 0.000 0.344 292 Y C 1.559 177.444 175.900 -0.024 0.000 1.273 292 Y CA 0.086 58.124 58.100 -0.103 0.000 1.588 292 Y CB 0.360 38.494 38.460 -0.543 0.000 1.209 292 Y HN 0.263 nan 8.280 nan 0.000 0.597 293 Q N 2.194 121.813 119.800 -0.300 0.000 2.339 293 Q HA -0.033 4.307 4.340 0.000 0.000 0.205 293 Q C 1.894 177.683 176.000 -0.351 0.000 0.925 293 Q CA 0.975 56.660 55.803 -0.197 0.000 0.898 293 Q CB 0.163 28.839 28.738 -0.103 0.000 1.013 293 Q HN 0.678 nan 8.270 nan 0.000 0.504 294 S N 0.766 115.927 115.700 -0.897 0.000 2.474 294 S HA -0.051 4.419 4.470 0.000 0.000 0.235 294 S C 1.238 175.678 174.600 -0.267 0.000 0.997 294 S CA 0.464 58.257 58.200 -0.678 0.000 0.949 294 S CB -0.168 62.462 63.200 -0.950 0.000 0.766 294 S HN 0.262 nan 8.310 nan 0.000 0.517 295 F N 2.881 122.737 119.950 -0.157 0.000 2.287 295 F HA -0.102 4.426 4.527 0.000 0.000 0.301 295 F C 2.057 177.943 175.800 0.143 0.000 1.069 295 F CA 0.266 58.385 58.000 0.198 0.000 1.372 295 F CB -0.831 38.313 39.000 0.241 0.000 1.056 295 F HN 0.318 nan 8.300 nan 0.000 0.523 296 N N -0.236 118.576 118.700 0.186 0.000 2.409 296 N HA -0.082 4.658 4.740 0.000 0.000 0.179 296 N C 2.125 177.656 175.510 0.035 0.000 1.032 296 N CA 0.593 53.710 53.050 0.111 0.000 0.898 296 N CB 0.011 38.539 38.487 0.068 0.000 0.971 296 N HN 0.139 nan 8.380 nan 0.000 0.441 297 V N 2.580 122.477 119.914 -0.029 0.000 2.219 297 V HA -0.200 3.920 4.120 0.000 0.000 0.248 297 V C -0.670 175.379 176.094 -0.075 0.000 1.053 297 V CA 2.059 64.317 62.300 -0.070 0.000 1.009 297 V CB -1.364 30.392 31.823 -0.110 0.000 0.636 297 V HN 0.186 nan 8.190 nan 0.000 0.445 298 P HA -0.231 nan 4.420 nan 0.000 0.217 298 P C 1.559 178.834 177.300 -0.041 0.000 1.151 298 P CA 2.316 65.333 63.100 -0.138 0.000 0.849 298 P CB -0.171 31.350 31.700 -0.298 0.000 0.787 299 A N -0.470 122.351 122.820 0.001 0.000 1.832 299 A HA -0.150 4.170 4.320 0.000 0.000 0.214 299 A C 2.237 179.848 177.584 0.046 0.000 1.200 299 A CA 1.382 53.443 52.037 0.040 0.000 0.610 299 A CB -1.622 17.419 19.000 0.068 0.000 0.842 299 A HN 0.080 nan 8.150 nan 0.000 0.444 300 L N -0.189 121.060 121.223 0.044 0.000 2.197 300 L HA -0.229 4.111 4.340 0.000 0.000 0.215 300 L C 2.726 179.650 176.870 0.091 0.000 1.095 300 L CA 1.788 56.669 54.840 0.067 0.000 0.764 300 L CB -1.143 40.940 42.059 0.040 0.000 0.897 300 L HN 0.418 nan 8.230 nan 0.000 0.436 301 T N 0.441 115.018 114.554 0.037 0.000 2.665 301 T HA -0.211 4.139 4.350 0.000 0.000 0.268 301 T C 1.878 176.655 174.700 0.130 0.000 1.035 301 T CA 1.468 63.595 62.100 0.044 0.000 1.151 301 T CB -0.246 68.621 68.868 -0.002 0.000 0.862 301 T HN 0.250 nan 8.240 nan 0.000 0.438 302 L N 0.863 122.140 121.223 0.090 0.000 2.313 302 L HA 0.046 4.386 4.340 0.000 0.000 0.214 302 L C 2.463 179.382 176.870 0.081 0.000 1.119 302 L CA 1.257 56.144 54.840 0.080 0.000 0.809 302 L CB -0.368 41.724 42.059 0.054 0.000 0.933 302 L HN 0.420 nan 8.230 nan 0.000 0.449 303 T N -5.844 108.769 114.554 0.098 0.000 3.058 303 T HA -0.007 4.343 4.350 0.000 0.000 0.278 303 T C 1.747 176.472 174.700 0.042 0.000 0.974 303 T CA -0.092 62.044 62.100 0.060 0.000 0.893 303 T CB -0.302 68.606 68.868 0.067 0.000 1.138 303 T HN 0.387 nan 8.240 nan 0.000 0.529 304 H N 1.561 120.646 119.070 0.024 0.000 2.422 304 H HA -0.012 4.545 4.556 0.000 0.000 0.298 304 H C 1.430 176.773 175.328 0.026 0.000 1.098 304 H CA 1.704 57.765 56.048 0.023 0.000 1.315 304 H CB -0.222 29.549 29.762 0.015 0.000 1.382 304 H HN 0.428 nan 8.280 nan 0.000 0.523 305 E N 0.998 120.760 120.200 -0.731 0.000 2.038 305 E HA -0.115 4.235 4.350 0.000 0.000 0.195 305 E C 2.627 179.127 176.600 -0.167 0.000 1.000 305 E CA 1.439 57.559 56.400 -0.466 0.000 0.803 305 E CB -0.040 29.448 29.700 -0.354 0.000 0.750 305 E HN 0.448 nan 8.360 nan 0.000 0.448 306 R N -0.063 120.377 120.500 -0.100 0.000 2.189 306 R HA -0.023 4.317 4.340 0.000 0.000 0.223 306 R C 2.179 178.481 176.300 0.003 0.000 1.092 306 R CA 0.783 56.866 56.100 -0.029 0.000 0.989 306 R CB -0.138 30.161 30.300 -0.001 0.000 0.876 306 R HN 0.263 nan 8.270 nan 0.000 0.457 307 I N -0.150 120.427 120.570 0.011 0.000 2.500 307 I HA -0.175 3.995 4.170 0.000 0.000 0.252 307 I C 1.789 177.935 176.117 0.049 0.000 1.142 307 I CA 0.993 62.320 61.300 0.044 0.000 1.451 307 I CB -0.001 38.040 38.000 0.068 0.000 1.093 307 I HN 0.052 nan 8.210 nan 0.000 0.430 308 S N 0.673 116.395 115.700 0.037 0.000 2.395 308 S HA -0.082 4.388 4.470 0.000 0.000 0.225 308 S C 1.877 176.506 174.600 0.049 0.000 1.027 308 S CA 0.826 59.056 58.200 0.049 0.000 0.965 308 S CB -0.127 63.102 63.200 0.049 0.000 0.812 308 S HN 0.351 nan 8.310 nan 0.000 0.482 309 K N 1.588 122.006 120.400 0.031 0.000 2.211 309 K HA -0.029 4.291 4.320 0.000 0.000 0.204 309 K C 2.236 178.890 176.600 0.090 0.000 1.047 309 K CA 1.170 57.489 56.287 0.052 0.000 0.935 309 K CB -0.255 32.259 32.500 0.023 0.000 0.728 309 K HN 0.363 nan 8.250 nan 0.000 0.452 310 A N 1.138 123.997 122.820 0.066 0.000 1.898 310 A HA -0.103 4.217 4.320 0.000 0.000 0.214 310 A C 2.168 179.827 177.584 0.124 0.000 1.183 310 A CA 1.582 53.662 52.037 0.072 0.000 0.622 310 A CB -0.362 18.665 19.000 0.044 0.000 0.824 310 A HN 0.317 nan 8.150 nan 0.000 0.444 311 S N 0.326 116.085 115.700 0.098 0.000 2.428 311 S HA -0.123 4.347 4.470 0.000 0.000 0.230 311 S C 1.557 176.216 174.600 0.097 0.000 1.014 311 S CA 1.211 59.467 58.200 0.093 0.000 0.957 311 S CB -0.337 62.906 63.200 0.072 0.000 0.784 311 S HN 0.684 nan 8.310 nan 0.000 0.499 312 E N 0.341 120.602 120.200 0.101 0.000 2.107 312 E HA -0.086 4.264 4.350 0.000 0.000 0.191 312 E C 1.659 178.322 176.600 0.104 0.000 0.982 312 E CA 1.027 57.478 56.400 0.085 0.000 0.809 312 E CB -0.293 29.451 29.700 0.074 0.000 0.756 312 E HN 0.711 nan 8.360 nan 0.000 0.459 313 Y N 1.205 121.518 120.300 0.021 0.000 2.421 313 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 313 Y C 1.691 177.605 175.900 0.024 0.000 1.136 313 Y CA 0.862 58.975 58.100 0.021 0.000 1.255 313 Y CB 0.270 38.745 38.460 0.025 0.000 0.991 313 Y HN -0.023 nan 8.280 nan 0.000 0.552 314 N N -0.331 118.489 118.700 0.201 0.000 2.405 314 N HA 0.039 4.780 4.740 0.000 0.000 0.175 314 N C 1.743 177.287 175.510 0.056 0.000 1.051 314 N CA 0.914 54.047 53.050 0.138 0.000 0.899 314 N CB -0.054 38.513 38.487 0.132 0.000 1.000 314 N HN 0.432 nan 8.380 nan 0.000 0.451 315 A N 1.073 123.916 122.820 0.037 0.000 1.929 315 A HA -0.035 4.285 4.320 0.000 0.000 0.216 315 A C 1.641 179.220 177.584 -0.009 0.000 1.176 315 A CA 0.846 52.894 52.037 0.017 0.000 0.628 315 A CB -0.360 18.652 19.000 0.020 0.000 0.816 315 A HN 0.263 nan 8.150 nan 0.000 0.444 316 E N -0.371 119.805 120.200 -0.041 0.000 2.533 316 E HA -0.069 4.281 4.350 0.000 0.000 0.203 316 E C 0.268 176.832 176.600 -0.059 0.000 1.101 316 E CA 0.357 56.717 56.400 -0.067 0.000 0.894 316 E CB -0.070 29.554 29.700 -0.126 0.000 0.843 316 E HN 0.535 nan 8.360 nan 0.000 0.552 321 T N 2.218 116.794 114.554 0.037 0.000 2.867 321 T HA 0.670 5.020 4.350 0.000 0.000 0.282 321 T C -2.150 172.577 174.700 0.045 0.000 1.000 321 T CA -1.242 60.883 62.100 0.041 0.000 1.042 321 T CB 1.460 70.357 68.868 0.049 0.000 0.973 321 T HN 0.084 nan 8.240 nan 0.000 0.465 322 P HA 0.264 nan 4.420 nan 0.000 0.269 322 P C 0.460 177.791 177.300 0.053 0.000 1.209 322 P CA -0.195 62.933 63.100 0.048 0.000 0.776 322 P CB 0.576 32.304 31.700 0.047 0.000 0.876 323 N N 0.467 119.200 118.700 0.055 0.000 2.460 323 N HA 0.221 4.961 4.740 0.000 0.000 0.193 323 N C -0.478 175.067 175.510 0.059 0.000 1.080 323 N CA 0.301 53.386 53.050 0.058 0.000 0.869 323 N CB 0.548 39.069 38.487 0.057 0.000 1.201 323 N HN 0.449 nan 8.380 nan 0.000 0.457 324 A N -0.677 122.180 122.820 0.061 0.000 2.587 324 A HA 0.700 5.020 4.320 0.000 0.000 0.293 324 A C -0.837 176.791 177.584 0.074 0.000 1.087 324 A CA -0.480 51.597 52.037 0.067 0.000 0.692 324 A CB 0.628 19.669 19.000 0.069 0.000 1.291 324 A HN 0.368 nan 8.150 nan 0.000 0.407 325 C N -0.436 118.913 119.300 0.080 0.000 3.318 325 C HA 0.909 5.369 4.460 0.000 0.000 0.329 325 C C -0.720 174.332 174.990 0.103 0.000 1.449 325 C CA -0.883 58.189 59.018 0.090 0.000 1.397 325 C CB 0.323 28.109 27.740 0.076 0.000 1.810 325 C HN 0.816 nan 8.230 nan 0.000 0.449 326 I N 1.674 122.313 120.570 0.115 0.000 2.569 326 I HA 0.508 4.678 4.170 0.000 0.000 0.296 326 I C -0.805 175.367 176.117 0.091 0.000 1.028 326 I CA -0.145 61.226 61.300 0.119 0.000 1.082 326 I CB 1.781 39.887 38.000 0.177 0.000 1.264 326 I HN 0.725 nan 8.210 nan 0.000 0.429 327 N N 6.471 125.219 118.700 0.079 0.000 2.571 327 N HA 0.510 5.250 4.740 0.000 0.000 0.286 327 N C -1.657 173.912 175.510 0.098 0.000 1.138 327 N CA -0.245 52.841 53.050 0.061 0.000 0.859 327 N CB 1.601 40.092 38.487 0.006 0.000 1.414 327 N HN 0.476 nan 8.380 nan 0.000 0.529 328 I N 1.373 121.953 120.570 0.017 0.000 2.509 328 I HA 0.398 4.568 4.170 0.000 0.000 0.293 328 I C -0.195 175.918 176.117 -0.008 0.000 1.020 328 I CA -0.521 60.765 61.300 -0.023 0.000 1.088 328 I CB 2.025 39.912 38.000 -0.189 0.000 1.267 328 I HN 0.298 nan 8.210 nan 0.000 0.430 329 S N 6.713 122.411 115.700 -0.003 0.000 2.532 329 S HA 0.733 5.203 4.470 0.000 0.000 0.299 329 S C -0.574 173.983 174.600 -0.071 0.000 1.105 329 S CA -0.632 57.552 58.200 -0.027 0.000 1.018 329 S CB 1.699 64.901 63.200 0.003 0.000 1.021 329 S HN 0.360 nan 8.310 nan 0.000 0.483 330 I N 1.985 122.491 120.570 -0.106 0.000 2.534 330 I HA 0.440 4.610 4.170 0.000 0.000 0.288 330 I C -0.752 175.216 176.117 -0.248 0.000 1.077 330 I CA -0.440 60.764 61.300 -0.160 0.000 1.051 330 I CB 2.290 40.200 38.000 -0.150 0.000 1.234 330 I HN 0.517 nan 8.210 nan 0.000 0.425 331 S N 4.960 120.552 115.700 -0.180 0.000 2.779 331 S HA 0.271 4.741 4.470 0.000 0.000 0.293 331 S C -0.655 173.859 174.600 -0.143 0.000 1.150 331 S CA -0.561 57.526 58.200 -0.190 0.000 1.057 331 S CB 1.631 64.780 63.200 -0.085 0.000 1.021 331 S HN 0.614 nan 8.310 nan 0.000 0.485 332 Q N 3.126 122.790 119.800 -0.227 0.000 2.307 332 Q HA 0.303 4.643 4.340 0.000 0.000 0.261 332 Q C 0.455 176.430 176.000 -0.042 0.000 1.051 332 Q CA -0.336 55.432 55.803 -0.058 0.000 0.911 332 Q CB 0.459 29.242 28.738 0.075 0.000 1.227 332 Q HN 0.764 nan 8.270 nan 0.000 0.418 333 S N 2.106 117.781 115.700 -0.042 0.000 2.596 333 S HA 0.017 4.487 4.470 0.000 0.000 0.260 333 S C 1.229 175.812 174.600 -0.028 0.000 1.336 333 S CA -0.052 58.124 58.200 -0.040 0.000 0.993 333 S CB 1.165 64.333 63.200 -0.052 0.000 0.923 333 S HN 0.814 nan 8.310 nan 0.000 0.567 334 S N -0.126 115.562 115.700 -0.021 0.000 2.440 334 S HA -0.140 4.330 4.470 0.000 0.000 0.238 334 S C 0.637 175.229 174.600 -0.014 0.000 1.010 334 S CA 1.265 59.459 58.200 -0.010 0.000 0.972 334 S CB -0.613 62.582 63.200 -0.009 0.000 0.774 334 S HN 0.767 nan 8.310 nan 0.000 0.501 335 D N 0.702 121.079 120.400 -0.038 0.000 2.342 335 D HA 0.351 4.991 4.640 0.000 0.000 0.221 335 D C 1.477 177.732 176.300 -0.076 0.000 1.101 335 D CA 0.678 54.647 54.000 -0.052 0.000 0.837 335 D CB 0.323 41.084 40.800 -0.064 0.000 0.938 335 D HN 0.563 nan 8.370 nan 0.000 0.508 336 G N 0.964 109.729 108.800 -0.058 0.000 2.258 336 G HA2 -0.265 3.695 3.960 0.000 0.000 0.233 336 G HA3 -0.265 3.695 3.960 0.000 0.000 0.233 336 G C 0.342 175.185 174.900 -0.095 0.000 1.006 336 G CA -0.517 44.549 45.100 -0.056 0.000 0.620 336 G HN 0.282 nan 8.290 nan 0.000 0.511 337 N N 1.481 120.053 118.700 -0.212 0.000 2.434 337 N HA 0.254 4.994 4.740 0.000 0.000 0.268 337 N C 0.347 175.783 175.510 -0.123 0.000 1.256 337 N CA 0.671 53.517 53.050 -0.340 0.000 0.914 337 N CB 0.778 38.670 38.487 -0.992 0.000 1.088 337 N HN 0.473 nan 8.380 nan 0.000 0.478 338 I N 2.215 122.786 120.570 0.002 0.000 2.499 338 I HA 0.249 4.420 4.170 0.000 0.000 0.296 338 I C -0.473 175.755 176.117 0.184 0.000 0.992 338 I CA -0.575 60.794 61.300 0.115 0.000 1.297 338 I CB 0.735 38.860 38.000 0.209 0.000 1.410 338 I HN 0.411 nan 8.210 nan 0.000 0.507 339 Y N 4.675 124.958 120.300 -0.028 0.000 2.399 339 Y HA 0.499 5.049 4.550 0.000 0.000 0.327 339 Y C -1.368 174.409 175.900 -0.205 0.000 1.111 339 Y CA -0.720 57.338 58.100 -0.069 0.000 1.047 339 Y CB 1.462 39.942 38.460 0.034 0.000 1.259 339 Y HN 0.199 nan 8.280 nan 0.000 0.434 340 V N 4.425 123.850 119.914 -0.815 0.000 2.513 340 V HA 0.624 4.744 4.120 0.000 0.000 0.299 340 V C -0.661 174.960 176.094 -0.788 0.000 1.035 340 V CA -0.607 61.236 62.300 -0.762 0.000 0.889 340 V CB 1.935 33.093 31.823 -1.108 0.000 0.988 340 V HN 0.826 nan 8.190 nan 0.000 0.440 341 T N 2.160 116.460 114.554 -0.424 0.000 3.038 341 T HA 0.240 4.591 4.350 0.000 0.000 0.344 341 T C -0.282 174.197 174.700 -0.369 0.000 1.054 341 T CA -0.291 61.591 62.100 -0.362 0.000 1.092 341 T CB 1.049 69.847 68.868 -0.116 0.000 1.031 341 T HN 0.594 nan 8.240 nan 0.000 0.482 342 S N 2.779 118.235 115.700 -0.406 0.000 2.457 342 S HA 0.463 4.934 4.470 0.000 0.000 0.289 342 S C -0.740 173.647 174.600 -0.354 0.000 1.163 342 S CA -0.552 57.487 58.200 -0.267 0.000 1.078 342 S CB 0.082 63.226 63.200 -0.093 0.000 0.987 342 S HN 0.665 nan 8.310 nan 0.000 0.482 343 H N 2.094 121.137 119.070 -0.045 0.000 2.466 343 H HA 0.461 5.017 4.556 0.000 0.000 0.338 343 H C -0.230 175.110 175.328 0.019 0.000 1.091 343 H CA -0.456 55.585 56.048 -0.012 0.000 1.207 343 H CB 1.710 31.459 29.762 -0.022 0.000 1.466 343 H HN 0.428 nan 8.280 nan 0.000 0.493 344 T N 2.325 116.967 114.554 0.146 0.000 2.807 344 T HA 0.501 4.851 4.350 0.000 0.000 0.279 344 T C 0.594 175.361 174.700 0.111 0.000 0.993 344 T CA -0.901 61.273 62.100 0.124 0.000 0.970 344 T CB 1.321 70.257 68.868 0.113 0.000 0.950 344 T HN 0.766 nan 8.240 nan 0.000 0.441 345 G N 1.153 110.009 108.800 0.093 0.000 2.367 345 G HA2 0.607 4.567 3.960 0.000 0.000 0.314 345 G HA3 0.607 4.567 3.960 0.000 0.000 0.314 345 G C -1.153 173.786 174.900 0.064 0.000 1.130 345 G CA -0.499 44.643 45.100 0.071 0.000 0.864 345 G HN 0.669 nan 8.290 nan 0.000 0.486 346 V N 3.246 123.191 119.914 0.052 0.000 2.655 346 V HA 0.238 4.358 4.120 0.000 0.000 0.301 346 V C 0.108 176.226 176.094 0.040 0.000 1.082 346 V CA -0.698 61.633 62.300 0.052 0.000 0.899 346 V CB 1.702 33.560 31.823 0.058 0.000 1.014 346 V HN 0.718 nan 8.190 nan 0.000 0.429 347 L N 5.693 126.943 121.223 0.045 0.000 2.584 347 L HA 0.315 4.656 4.340 0.000 0.000 0.272 347 L C -0.193 176.704 176.870 0.046 0.000 1.195 347 L CA 0.809 55.674 54.840 0.043 0.000 0.920 347 L CB 0.174 42.264 42.059 0.052 0.000 1.173 347 L HN 0.553 nan 8.230 nan 0.000 0.489 348 I N 3.613 124.212 120.570 0.048 0.000 2.686 348 I HA 0.337 4.508 4.170 0.000 0.000 0.295 348 I C -0.558 175.624 176.117 0.107 0.000 1.114 348 I CA -0.848 60.493 61.300 0.068 0.000 1.038 348 I CB 2.067 40.110 38.000 0.072 0.000 1.238 348 I HN 0.465 nan 8.210 nan 0.000 0.420 349 M N 5.222 124.859 119.600 0.063 0.000 2.235 349 M HA 0.372 4.852 4.480 0.000 0.000 0.351 349 M C 0.387 176.721 176.300 0.056 0.000 1.178 349 M CA -0.284 55.026 55.300 0.017 0.000 1.143 349 M CB 0.856 33.430 32.600 -0.043 0.000 1.530 349 M HN 0.633 nan 8.290 nan 0.000 0.461 350 A N 5.472 128.266 122.820 -0.043 0.000 2.520 350 A HA 0.384 4.704 4.320 0.000 0.000 0.235 350 A C -1.960 175.558 177.584 -0.111 0.000 1.065 350 A CA -0.692 51.221 52.037 -0.208 0.000 0.764 350 A CB -1.064 17.686 19.000 -0.416 0.000 1.002 350 A HN 0.554 nan 8.150 nan 0.000 0.502 351 P HA -0.030 nan 4.420 nan 0.000 0.277 351 P C 0.646 177.902 177.300 -0.074 0.000 1.269 351 P CA 0.056 63.118 63.100 -0.063 0.000 0.840 351 P CB 0.313 31.977 31.700 -0.060 0.000 1.156 352 E N -0.148 120.019 120.200 -0.055 0.000 2.152 352 E HA -0.150 4.200 4.350 0.000 0.000 0.192 352 E C 1.196 177.762 176.600 -0.056 0.000 0.983 352 E CA 0.988 57.359 56.400 -0.048 0.000 0.818 352 E CB -0.355 29.324 29.700 -0.034 0.000 0.758 352 E HN 0.565 nan 8.360 nan 0.000 0.467 353 D N 0.761 121.122 120.400 -0.066 0.000 2.392 353 D HA -0.149 4.491 4.640 0.000 0.000 0.228 353 D C 0.191 176.443 176.300 -0.080 0.000 1.003 353 D CA 0.507 54.467 54.000 -0.067 0.000 0.917 353 D CB -0.076 40.682 40.800 -0.070 0.000 0.890 353 D HN 0.081 nan 8.370 nan 0.000 0.532 354 R N 0.538 120.979 120.500 -0.098 0.000 2.687 354 R HA 0.335 4.675 4.340 0.000 0.000 0.264 354 R C -2.726 173.511 176.300 -0.105 0.000 1.715 354 R CA -1.406 54.625 56.100 -0.114 0.000 1.633 354 R CB 1.214 31.408 30.300 -0.177 0.000 1.353 354 R HN 0.023 nan 8.270 nan 0.000 0.653 355 P HA 0.009 nan 4.420 nan 0.000 0.271 355 P C 0.124 177.395 177.300 -0.049 0.000 1.233 355 P CA -0.002 63.073 63.100 -0.042 0.000 0.795 355 P CB 0.477 32.171 31.700 -0.009 0.000 0.936 356 N N -2.347 116.334 118.700 -0.032 0.000 2.887 356 N HA -0.197 4.543 4.740 0.000 0.000 0.219 356 N C -0.257 175.154 175.510 -0.165 0.000 0.855 356 N CA 1.480 54.513 53.050 -0.028 0.000 1.164 356 N CB -1.278 37.239 38.487 0.051 0.000 0.969 356 N HN 0.626 nan 8.380 nan 0.000 0.610 357 E N 0.849 120.962 120.200 -0.146 0.000 2.344 357 E HA 0.223 4.573 4.350 0.000 0.000 0.270 357 E C 0.330 176.850 176.600 -0.133 0.000 1.021 357 E CA 0.333 56.654 56.400 -0.131 0.000 0.887 357 E CB 0.880 30.482 29.700 -0.164 0.000 0.997 357 E HN 0.259 nan 8.360 nan 0.000 0.429 358 M N 2.065 121.639 119.600 -0.045 0.000 2.535 358 M HA 0.561 5.041 4.480 0.000 0.000 0.314 358 M C -0.433 175.998 176.300 0.219 0.000 1.153 358 M CA -0.261 55.058 55.300 0.032 0.000 0.924 358 M CB 1.777 34.336 32.600 -0.069 0.000 1.710 358 M HN 0.604 nan 8.290 nan 0.000 0.451 359 G N 2.952 111.898 108.800 0.244 0.000 2.846 359 G HA2 0.642 4.602 3.960 0.000 0.000 0.299 359 G HA3 0.642 4.602 3.960 0.000 0.000 0.299 359 G C -2.052 172.801 174.900 -0.079 0.000 1.242 359 G CA -0.785 44.343 45.100 0.048 0.000 0.800 359 G HN 0.741 nan 8.290 nan 0.000 0.538 360 M N 0.843 120.313 119.600 -0.217 0.000 2.267 360 M HA 0.655 5.135 4.480 0.000 0.000 0.289 360 M C -1.661 174.573 176.300 -0.110 0.000 1.043 360 M CA -0.807 54.436 55.300 -0.096 0.000 0.928 360 M CB 2.003 34.587 32.600 -0.026 0.000 1.613 360 M HN 0.529 nan 8.290 nan 0.000 0.450 361 L N 4.314 125.514 121.223 -0.039 0.000 2.397 361 L HA 0.524 4.864 4.340 0.000 0.000 0.271 361 L C -0.799 176.089 176.870 0.030 0.000 1.148 361 L CA 0.976 55.815 54.840 -0.001 0.000 0.825 361 L CB 1.429 43.508 42.059 0.033 0.000 1.117 361 L HN 0.804 nan 8.230 nan 0.000 0.456 362 T N 3.950 118.534 114.554 0.049 0.000 2.840 362 T HA 0.441 4.791 4.350 0.000 0.000 0.287 362 T C -0.868 173.890 174.700 0.096 0.000 0.991 362 T CA -0.591 61.556 62.100 0.079 0.000 0.964 362 T CB 0.641 69.554 68.868 0.074 0.000 0.954 362 T HN 0.507 nan 8.240 nan 0.000 0.438 363 N N 2.692 121.454 118.700 0.103 0.000 2.469 363 N HA 0.275 5.015 4.740 0.000 0.000 0.253 363 N C -0.429 175.101 175.510 0.034 0.000 0.970 363 N CA -0.549 52.552 53.050 0.086 0.000 0.940 363 N CB 1.459 40.008 38.487 0.103 0.000 1.128 363 N HN 0.385 nan 8.380 nan 0.000 0.503 364 R N 1.570 122.060 120.500 -0.017 0.000 2.233 364 R HA 0.263 4.603 4.340 0.000 0.000 0.334 364 R C -0.744 175.415 176.300 -0.234 0.000 1.037 364 R CA -0.237 55.740 56.100 -0.204 0.000 0.920 364 R CB 0.176 30.392 30.300 -0.141 0.000 1.137 364 R HN 0.381 nan 8.270 nan 0.000 0.492 365 T N 2.738 117.095 114.554 -0.329 0.000 2.727 365 T HA 0.224 4.574 4.350 0.000 0.000 0.298 365 T C -0.347 174.089 174.700 -0.441 0.000 0.942 365 T CA -0.255 61.557 62.100 -0.479 0.000 0.997 365 T CB 1.020 69.483 68.868 -0.675 0.000 0.917 365 T HN 0.416 nan 8.240 nan 0.000 0.487 366 S N 3.464 118.936 115.700 -0.379 0.000 2.503 366 S HA 0.859 5.329 4.470 0.000 0.000 0.301 366 S C -0.930 173.505 174.600 -0.277 0.000 1.087 366 S CA -1.038 56.942 58.200 -0.368 0.000 1.042 366 S CB 1.060 64.138 63.200 -0.203 0.000 1.043 366 S HN 0.842 nan 8.310 nan 0.000 0.489 367 Y N -1.241 118.641 120.300 -0.696 0.000 2.717 367 Y HA 0.553 5.103 4.550 0.000 0.000 0.345 367 Y C -1.072 174.473 175.900 -0.591 0.000 1.187 367 Y CA -1.217 56.578 58.100 -0.510 0.000 1.128 367 Y CB 0.449 38.715 38.460 -0.323 0.000 1.360 367 Y HN 0.682 nan 8.280 nan 0.000 0.467 368 E N 1.119 121.309 120.200 -0.017 0.000 2.280 368 E HA 0.694 5.044 4.350 0.000 0.000 0.264 368 E C -1.626 175.093 176.600 0.198 0.000 1.064 368 E CA -1.007 55.480 56.400 0.144 0.000 0.900 368 E CB 1.766 31.692 29.700 0.377 0.000 1.123 368 E HN 0.597 nan 8.360 nan 0.000 0.418 369 V N 4.495 124.505 119.914 0.159 0.000 2.357 369 V HA 0.310 4.430 4.120 0.000 0.000 0.281 369 V C -2.323 173.836 176.094 0.109 0.000 1.015 369 V CA -1.618 60.777 62.300 0.159 0.000 0.827 369 V CB 1.106 33.019 31.823 0.149 0.000 1.018 369 V HN 0.704 nan 8.190 nan 0.000 0.432 370 P HA 0.209 nan 4.420 nan 0.000 0.274 370 P C -0.245 177.068 177.300 0.022 0.000 1.231 370 P CA -0.396 62.738 63.100 0.057 0.000 0.790 370 P CB 0.496 32.234 31.700 0.063 0.000 0.951 371 Q N 0.898 120.692 119.800 -0.010 0.000 2.283 371 Q HA 0.196 4.537 4.340 0.000 0.000 0.301 371 Q C 1.219 177.208 176.000 -0.018 0.000 1.063 371 Q CA 1.594 57.375 55.803 -0.037 0.000 0.952 371 Q CB -0.150 28.555 28.738 -0.055 0.000 1.166 371 Q HN 0.903 nan 8.270 nan 0.000 0.381 372 G N 1.332 110.118 108.800 -0.024 0.000 2.284 372 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 372 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 372 G C 0.100 174.997 174.900 -0.004 0.000 1.009 372 G CA -0.125 44.968 45.100 -0.012 0.000 0.625 372 G HN 0.506 nan 8.290 nan 0.000 0.501 373 V N 4.108 124.026 119.914 0.006 0.000 2.377 373 V HA 0.246 4.366 4.120 0.000 0.000 0.254 373 V C 1.029 177.127 176.094 0.006 0.000 1.060 373 V CA 0.173 62.482 62.300 0.015 0.000 1.068 373 V CB 0.318 32.163 31.823 0.037 0.000 1.113 373 V HN 0.361 nan 8.190 nan 0.000 0.484 374 K N 2.436 122.834 120.400 -0.003 0.000 2.180 374 K HA 0.187 4.507 4.320 0.000 0.000 0.251 374 K C 0.452 177.052 176.600 0.000 0.000 1.014 374 K CA -0.526 55.754 56.287 -0.012 0.000 0.913 374 K CB 0.718 33.203 32.500 -0.026 0.000 1.008 374 K HN 0.601 nan 8.250 nan 0.000 0.490 375 C N 3.798 123.103 119.300 0.008 0.000 3.025 375 C HA 0.285 4.745 4.460 0.000 0.000 0.547 375 C C -0.239 174.807 174.990 0.093 0.000 1.058 375 C CA -0.357 58.688 59.018 0.045 0.000 1.164 375 C CB -2.364 25.421 27.740 0.075 0.000 1.405 375 C HN 0.397 nan 8.230 nan 0.000 0.610 376 I N 4.911 125.506 120.570 0.043 0.000 2.493 376 I HA 0.208 4.379 4.170 0.000 0.000 0.279 376 I C 1.096 177.221 176.117 0.014 0.000 1.045 376 I CA -0.557 60.774 61.300 0.052 0.000 1.106 376 I CB 1.128 39.146 38.000 0.029 0.000 1.216 376 I HN 0.350 nan 8.210 nan 0.000 0.459 377 I N 4.071 124.631 120.570 -0.017 0.000 2.419 377 I HA -0.448 3.722 4.170 0.000 0.000 0.229 377 I C 2.228 178.370 176.117 0.041 0.000 0.948 377 I CA 2.351 63.640 61.300 -0.018 0.000 1.247 377 I CB -0.382 37.586 38.000 -0.052 0.000 0.956 377 I HN 0.719 nan 8.210 nan 0.000 0.388 378 D N 0.473 120.883 120.400 0.016 0.000 2.218 378 D HA -0.255 4.385 4.640 0.000 0.000 0.204 378 D C 1.837 178.148 176.300 0.019 0.000 0.976 378 D CA 1.616 55.622 54.000 0.010 0.000 0.853 378 D CB -0.639 40.160 40.800 -0.002 0.000 0.939 378 D HN 0.666 nan 8.370 nan 0.000 0.481 379 E N -0.140 120.074 120.200 0.022 0.000 2.158 379 E HA -0.055 4.295 4.350 0.000 0.000 0.191 379 E C 2.195 178.819 176.600 0.040 0.000 0.982 379 E CA 0.233 56.647 56.400 0.023 0.000 0.823 379 E CB 0.035 29.744 29.700 0.014 0.000 0.766 379 E HN 0.220 nan 8.360 nan 0.000 0.468 380 M N -0.109 119.526 119.600 0.058 0.000 2.193 380 M HA -0.109 4.371 4.480 0.000 0.000 0.265 380 M C 2.287 178.707 176.300 0.201 0.000 1.071 380 M CA 0.706 56.069 55.300 0.106 0.000 1.140 380 M CB 0.054 32.662 32.600 0.014 0.000 1.369 380 M HN 0.023 nan 8.290 nan 0.000 0.423 381 V N 0.609 120.628 119.914 0.175 0.000 2.317 381 V HA -0.292 3.828 4.120 0.000 0.000 0.251 381 V C 2.211 178.303 176.094 -0.004 0.000 1.065 381 V CA 2.351 64.659 62.300 0.014 0.000 1.049 381 V CB -1.013 30.773 31.823 -0.061 0.000 0.651 381 V HN 0.627 nan 8.190 nan 0.000 0.450 382 S N -0.989 114.720 115.700 0.016 0.000 2.605 382 S HA 0.430 4.900 4.470 0.000 0.000 0.217 382 S C 1.338 175.953 174.600 0.026 0.000 0.958 382 S CA 0.489 58.695 58.200 0.010 0.000 0.919 382 S CB 0.619 63.822 63.200 0.006 0.000 0.780 382 S HN 0.542 nan 8.310 nan 0.000 0.507 383 A N 1.098 123.945 122.820 0.044 0.000 2.070 383 A HA 0.555 4.875 4.320 0.000 0.000 0.202 383 A C 0.548 178.169 177.584 0.061 0.000 1.277 383 A CA -0.100 51.967 52.037 0.051 0.000 0.872 383 A CB 0.117 19.148 19.000 0.053 0.000 0.933 383 A HN 0.476 nan 8.150 nan 0.000 0.475 384 L N 1.013 122.273 121.223 0.061 0.000 2.295 384 L HA 0.404 4.744 4.340 0.000 0.000 0.285 384 L C -0.624 176.235 176.870 -0.018 0.000 1.035 384 L CA -0.291 54.569 54.840 0.035 0.000 0.806 384 L CB 1.400 43.454 42.059 -0.009 0.000 1.214 384 L HN 0.288 nan 8.230 nan 0.000 0.426 385 Q N 3.737 123.535 119.800 -0.004 0.000 2.721 385 Q HA 0.323 4.663 4.340 0.000 0.000 0.257 385 Q C -2.367 173.607 176.000 -0.043 0.000 1.070 385 Q CA -1.898 53.904 55.803 -0.002 0.000 0.910 385 Q CB 0.899 29.667 28.738 0.049 0.000 1.163 385 Q HN 0.382 nan 8.270 nan 0.000 0.501 386 P HA -0.066 nan 4.420 nan 0.000 0.264 386 P C -0.669 176.435 177.300 -0.327 0.000 1.193 386 P CA 0.154 63.008 63.100 -0.410 0.000 0.763 386 P CB 0.467 31.745 31.700 -0.704 0.000 0.810 387 R N 2.925 123.224 120.500 -0.335 0.000 2.514 387 R HA 0.489 4.829 4.340 0.000 0.000 0.301 387 R C -1.135 174.931 176.300 -0.389 0.000 0.962 387 R CA -0.716 55.271 56.100 -0.187 0.000 0.882 387 R CB 0.847 31.113 30.300 -0.057 0.000 1.143 387 R HN 0.316 nan 8.270 nan 0.000 0.452 388 Y N 1.142 121.436 120.300 -0.011 0.000 2.457 388 Y HA 0.760 5.310 4.550 0.000 0.000 0.333 388 Y C 0.316 176.191 175.900 -0.042 0.000 1.119 388 Y CA -0.604 57.478 58.100 -0.031 0.000 1.143 388 Y CB 2.364 40.835 38.460 0.018 0.000 1.230 388 Y HN 0.918 nan 8.280 nan 0.000 0.469 389 A N 0.863 123.735 122.820 0.088 0.000 2.602 389 A HA 0.964 5.284 4.320 0.000 0.000 0.290 389 A C -1.601 176.016 177.584 0.054 0.000 1.114 389 A CA -0.250 51.812 52.037 0.041 0.000 0.683 389 A CB 1.242 20.239 19.000 -0.005 0.000 1.281 389 A HN 1.040 nan 8.150 nan 0.000 0.416 390 A N -0.303 122.545 122.820 0.046 0.000 2.583 390 A HA 1.004 5.324 4.320 0.000 0.000 0.289 390 A C -0.466 177.158 177.584 0.066 0.000 1.151 390 A CA 0.047 52.121 52.037 0.061 0.000 0.695 390 A CB 1.203 20.240 19.000 0.062 0.000 1.290 390 A HN 2.559 nan 8.150 nan 0.000 0.419 391 S N -0.071 115.676 115.700 0.079 0.000 2.590 391 S HA 0.491 4.962 4.470 0.000 0.000 0.286 391 S C -1.468 173.174 174.600 0.069 0.000 1.147 391 S CA -0.541 57.724 58.200 0.108 0.000 0.963 391 S CB 0.896 64.219 63.200 0.206 0.000 1.124 391 S HN 0.663 nan 8.310 nan 0.000 0.458 392 E N 2.061 122.282 120.200 0.035 0.000 2.200 392 E HA 0.540 4.890 4.350 0.000 0.000 0.283 392 E C -0.713 175.755 176.600 -0.220 0.000 1.015 392 E CA -0.450 55.889 56.400 -0.102 0.000 0.819 392 E CB 1.542 31.244 29.700 0.004 0.000 1.081 392 E HN 0.647 nan 8.360 nan 0.000 0.397 393 T N 3.029 117.327 114.554 -0.427 0.000 2.824 393 T HA 0.445 4.795 4.350 0.000 0.000 0.282 393 T C -1.100 173.246 174.700 -0.590 0.000 0.993 393 T CA -0.635 61.304 62.100 -0.268 0.000 0.967 393 T CB 0.377 69.260 68.868 0.026 0.000 0.960 393 T HN 0.255 nan 8.240 nan 0.000 0.441 394 Y N 0.670 121.047 120.300 0.127 0.000 2.662 394 Y HA 0.696 5.247 4.550 0.000 0.000 0.335 394 Y C 0.283 176.246 175.900 0.106 0.000 1.066 394 Y CA -1.602 56.551 58.100 0.089 0.000 1.116 394 Y CB 0.941 39.427 38.460 0.043 0.000 1.308 394 Y HN 0.398 nan 8.280 nan 0.000 0.502 395 L N 0.000 121.369 121.223 0.244 0.000 2.949 395 L HA 0.000 4.340 4.340 0.000 0.000 0.249 395 L CA 0.000 54.934 54.840 0.157 0.000 0.813 395 L CB 0.000 42.126 42.059 0.112 0.000 0.961 395 L HN 0.000 nan 8.230 nan 0.000 0.502