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 2a69_1_P DATA FIRST_RESID 74 DATA SEQUENCE KISTSDPVRQ YLHEIGQVPL LTLEEEVELA RKVEEGMEAI KKLSEITGLD DATA SEQUENCE PDLIREVVRA KILGSARVRH IPGLKETLDP KTVEEIDQKL KSLPKEHKRY DATA SEQUENCE LHIAREGEAA RQHLIEANLR LVVSIAKKYT GRGLSFLDLI QEGNQGLIRA DATA SEQUENCE VEKFEYKRRF KFSTYATWWI RQAINRAIAD QARTIRIPVH MVETINKLSR DATA SEQUENCE TARQLQQELG REPTYEEIAE AMGPGWDAKR VEETLKIAQE PVSLETPIGD DATA SEQUENCE EKDSFYGDFI PDEHLPSPVD AATQSLLSEE LEKALSKLSE REAMVLKLRK DATA SEQUENCE GLIDGXXXXX EEVGAFFGVT RERIRQIENK ALRKLKYHES RTRKLRDFLD 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.587 176.600 -0.022 0.000 0.988 74 K CA 0.000 56.273 56.287 -0.022 0.000 0.838 74 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 75 I N 1.784 122.340 120.570 -0.024 0.000 2.359 75 I HA 0.166 4.336 4.170 -0.000 0.000 0.294 75 I C 1.486 177.580 176.117 -0.037 0.000 0.987 75 I CA 0.005 61.292 61.300 -0.022 0.000 1.225 75 I CB 1.929 39.921 38.000 -0.012 0.000 1.366 75 I HN 0.446 nan 8.210 nan 0.000 0.466 76 S N 3.049 118.727 115.700 -0.038 0.000 2.382 76 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 76 S C 1.752 176.304 174.600 -0.080 0.000 1.027 76 S CA 2.213 60.379 58.200 -0.056 0.000 0.991 76 S CB -0.012 63.162 63.200 -0.044 0.000 0.823 76 S HN 0.818 nan 8.310 nan 0.000 0.469 77 T N 1.989 116.497 114.554 -0.076 0.000 2.643 77 T HA -0.114 4.236 4.350 -0.000 0.000 0.264 77 T C 2.259 176.889 174.700 -0.118 0.000 1.045 77 T CA 1.813 63.838 62.100 -0.124 0.000 1.155 77 T CB -0.889 67.913 68.868 -0.109 0.000 0.863 77 T HN 0.716 nan 8.240 nan 0.000 0.420 78 S N 2.237 117.889 115.700 -0.080 0.000 2.372 78 S HA -0.294 4.176 4.470 -0.000 0.000 0.227 78 S C 1.833 176.362 174.600 -0.119 0.000 1.044 78 S CA 1.945 60.100 58.200 -0.075 0.000 1.050 78 S CB -0.954 62.216 63.200 -0.049 0.000 0.901 78 S HN 0.590 nan 8.310 nan 0.000 0.447 79 D N 3.202 123.524 120.400 -0.128 0.000 2.087 79 D HA -0.058 4.582 4.640 -0.000 0.000 0.192 79 D C -0.627 175.524 176.300 -0.250 0.000 0.993 79 D CA 1.544 55.441 54.000 -0.171 0.000 0.828 79 D CB -1.043 39.674 40.800 -0.139 0.000 0.968 79 D HN 0.315 nan 8.370 nan 0.000 0.448 80 P HA -0.111 nan 4.420 nan 0.000 0.216 80 P C 1.887 178.939 177.300 -0.412 0.000 1.153 80 P CA 0.946 63.760 63.100 -0.476 0.000 0.848 80 P CB -0.091 31.397 31.700 -0.353 0.000 0.787 81 V N 1.065 120.912 119.914 -0.112 0.000 2.252 81 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 81 V C 2.850 178.924 176.094 -0.033 0.000 1.056 81 V CA 2.409 64.734 62.300 0.042 0.000 1.022 81 V CB -1.271 30.549 31.823 -0.004 0.000 0.641 81 V HN 0.098 nan 8.190 nan 0.000 0.445 82 R N -0.510 119.883 120.500 -0.179 0.000 2.083 82 R HA -0.233 4.107 4.340 -0.000 0.000 0.237 82 R C 2.485 178.510 176.300 -0.459 0.000 1.137 82 R CA 1.903 57.771 56.100 -0.386 0.000 0.951 82 R CB -0.397 29.621 30.300 -0.469 0.000 0.851 82 R HN 0.490 nan 8.270 nan 0.000 0.434 83 Q N -0.007 119.555 119.800 -0.396 0.000 1.998 83 Q HA -0.220 4.120 4.340 -0.000 0.000 0.209 83 Q C 2.020 177.893 176.000 -0.212 0.000 1.002 83 Q CA 2.374 57.954 55.803 -0.371 0.000 0.858 83 Q CB -0.415 27.999 28.738 -0.539 0.000 0.932 83 Q HN 0.595 nan 8.270 nan 0.000 0.416 84 Y N -0.532 119.734 120.300 -0.057 0.000 2.365 84 Y HA 0.058 4.608 4.550 -0.000 0.000 0.293 84 Y C 2.288 178.199 175.900 0.018 0.000 1.119 84 Y CA 0.128 58.217 58.100 -0.018 0.000 1.203 84 Y CB -0.734 37.709 38.460 -0.028 0.000 1.026 84 Y HN -0.026 nan 8.280 nan 0.000 0.549 85 L N -0.349 121.019 121.223 0.242 0.000 2.191 85 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 85 L C 2.160 179.167 176.870 0.228 0.000 1.103 85 L CA 1.475 56.429 54.840 0.190 0.000 0.769 85 L CB -0.595 41.561 42.059 0.162 0.000 0.908 85 L HN 0.328 nan 8.230 nan 0.000 0.438 86 H N -0.175 118.922 119.070 0.044 0.000 2.363 86 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 86 H C 2.175 177.519 175.328 0.027 0.000 1.074 86 H CA 1.161 57.222 56.048 0.022 0.000 1.354 86 H CB 0.065 29.826 29.762 -0.002 0.000 1.397 86 H HN 0.204 nan 8.280 nan 0.000 0.516 87 E N -0.106 120.195 120.200 0.168 0.000 2.107 87 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 87 E C 2.184 178.837 176.600 0.088 0.000 0.982 87 E CA 0.588 57.051 56.400 0.105 0.000 0.809 87 E CB -0.107 29.648 29.700 0.093 0.000 0.756 87 E HN 0.428 nan 8.360 nan 0.000 0.459 88 I N -0.134 120.495 120.570 0.099 0.000 2.315 88 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 88 I C 2.346 178.496 176.117 0.054 0.000 1.117 88 I CA 1.161 62.503 61.300 0.070 0.000 1.404 88 I CB -0.484 37.556 38.000 0.066 0.000 1.071 88 I HN 0.151 nan 8.210 nan 0.000 0.419 89 G N 0.075 108.911 108.800 0.061 0.000 2.450 89 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 89 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 89 G C 1.652 176.557 174.900 0.009 0.000 1.130 89 G CA 0.585 45.703 45.100 0.029 0.000 0.760 89 G HN 0.295 nan 8.290 nan 0.000 0.557 90 Q N -0.699 119.112 119.800 0.018 0.000 2.396 90 Q HA 0.148 4.488 4.340 -0.000 0.000 0.209 90 Q C 0.585 176.599 176.000 0.024 0.000 0.906 90 Q CA 0.461 56.271 55.803 0.012 0.000 0.927 90 Q CB 1.129 29.875 28.738 0.013 0.000 1.069 90 Q HN 0.433 nan 8.270 nan 0.000 0.523 91 V N 0.352 120.288 119.914 0.037 0.000 2.703 91 V HA 0.310 4.430 4.120 -0.000 0.000 0.290 91 V C -2.680 173.433 176.094 0.031 0.000 1.035 91 V CA -1.702 60.620 62.300 0.038 0.000 1.185 91 V CB 0.683 32.550 31.823 0.074 0.000 1.178 91 V HN -0.064 nan 8.190 nan 0.000 0.562 92 P HA 0.407 nan 4.420 nan 0.000 0.274 92 P C -0.280 177.022 177.300 0.005 0.000 1.237 92 P CA -0.249 62.860 63.100 0.015 0.000 0.793 92 P CB 1.076 32.785 31.700 0.015 0.000 0.977 93 L N 1.553 122.774 121.223 -0.003 0.000 2.312 93 L HA 0.247 4.587 4.340 -0.000 0.000 0.281 93 L C 0.397 177.266 176.870 -0.003 0.000 1.070 93 L CA -1.026 53.807 54.840 -0.012 0.000 0.805 93 L CB 0.319 42.362 42.059 -0.027 0.000 1.174 93 L HN 0.221 nan 8.230 nan 0.000 0.434 94 L N 2.664 123.884 121.223 -0.004 0.000 2.483 94 L HA -0.027 4.313 4.340 -0.000 0.000 0.276 94 L C 1.697 178.576 176.870 0.015 0.000 1.213 94 L CA 0.880 55.723 54.840 0.005 0.000 0.843 94 L CB 0.581 42.640 42.059 0.000 0.000 1.107 94 L HN 0.665 nan 8.230 nan 0.000 0.487 95 T N 2.832 117.400 114.554 0.023 0.000 2.565 95 T HA -0.242 4.108 4.350 -0.000 0.000 0.265 95 T C 1.459 176.187 174.700 0.047 0.000 1.082 95 T CA 2.634 64.756 62.100 0.037 0.000 1.173 95 T CB -0.273 68.618 68.868 0.038 0.000 0.864 95 T HN 0.589 nan 8.240 nan 0.000 0.425 96 L N -0.905 120.343 121.223 0.041 0.000 2.296 96 L HA 0.356 4.696 4.340 -0.000 0.000 0.193 96 L C 2.530 179.424 176.870 0.039 0.000 1.123 96 L CA 0.085 54.955 54.840 0.050 0.000 0.805 96 L CB -0.876 41.211 42.059 0.046 0.000 1.004 96 L HN -0.163 nan 8.230 nan 0.000 0.478 97 E N 1.680 121.893 120.200 0.021 0.000 2.019 97 E HA -0.272 4.078 4.350 -0.000 0.000 0.208 97 E C 2.052 178.647 176.600 -0.008 0.000 1.030 97 E CA 2.184 58.587 56.400 0.005 0.000 0.856 97 E CB -0.628 29.070 29.700 -0.004 0.000 0.781 97 E HN 0.572 nan 8.360 nan 0.000 0.471 98 E N 0.586 120.777 120.200 -0.015 0.000 2.097 98 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 98 E C 2.033 178.618 176.600 -0.025 0.000 1.000 98 E CA 0.963 57.343 56.400 -0.032 0.000 0.804 98 E CB -0.118 29.561 29.700 -0.035 0.000 0.740 98 E HN 0.318 nan 8.360 nan 0.000 0.454 99 E N 0.560 120.763 120.200 0.005 0.000 2.150 99 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 99 E C 2.347 178.984 176.600 0.062 0.000 0.985 99 E CA 0.605 57.028 56.400 0.037 0.000 0.814 99 E CB -0.049 29.698 29.700 0.079 0.000 0.752 99 E HN 0.119 nan 8.360 nan 0.000 0.466 100 V N 1.403 121.341 119.914 0.042 0.000 2.307 100 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 100 V C 2.167 178.190 176.094 -0.118 0.000 1.045 100 V CA 1.880 64.185 62.300 0.008 0.000 1.024 100 V CB -0.399 31.444 31.823 0.034 0.000 0.651 100 V HN 0.180 nan 8.190 nan 0.000 0.449 101 E N 0.027 120.173 120.200 -0.089 0.000 2.021 101 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 101 E C 2.117 178.627 176.600 -0.149 0.000 1.015 101 E CA 2.013 58.342 56.400 -0.119 0.000 0.824 101 E CB -0.388 29.262 29.700 -0.084 0.000 0.762 101 E HN 0.468 nan 8.360 nan 0.000 0.454 102 L N 0.353 121.513 121.223 -0.104 0.000 2.013 102 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 102 L C 2.486 179.292 176.870 -0.107 0.000 1.073 102 L CA 1.375 56.163 54.840 -0.086 0.000 0.753 102 L CB -0.639 41.388 42.059 -0.053 0.000 0.890 102 L HN 0.196 nan 8.230 nan 0.000 0.432 103 A N 0.128 122.884 122.820 -0.106 0.000 1.873 103 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 103 A C 2.464 179.782 177.584 -0.444 0.000 1.193 103 A CA 2.300 54.250 52.037 -0.145 0.000 0.629 103 A CB -0.781 18.174 19.000 -0.076 0.000 0.826 103 A HN 0.417 nan 8.150 nan 0.000 0.447 104 R N -0.038 119.994 120.500 -0.779 0.000 2.103 104 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 104 R C 2.085 178.160 176.300 -0.376 0.000 1.142 104 R CA 2.025 57.563 56.100 -0.937 0.000 0.960 104 R CB -0.280 29.593 30.300 -0.712 0.000 0.858 104 R HN 0.582 nan 8.270 nan 0.000 0.439 105 K N -0.102 120.154 120.400 -0.240 0.000 2.057 105 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 105 K C 2.115 178.668 176.600 -0.078 0.000 1.050 105 K CA 1.428 57.640 56.287 -0.125 0.000 0.935 105 K CB -0.071 32.374 32.500 -0.092 0.000 0.715 105 K HN 0.065 nan 8.250 nan 0.000 0.439 106 V N 1.919 121.789 119.914 -0.073 0.000 2.287 106 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 106 V C 2.275 178.364 176.094 -0.008 0.000 1.053 106 V CA 1.790 64.079 62.300 -0.019 0.000 1.027 106 V CB -0.442 31.390 31.823 0.016 0.000 0.646 106 V HN 0.351 nan 8.190 nan 0.000 0.447 107 E N -0.280 119.904 120.200 -0.026 0.000 2.031 107 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 107 E C 2.289 178.906 176.600 0.028 0.000 0.994 107 E CA 1.522 57.935 56.400 0.022 0.000 0.800 107 E CB -0.076 29.680 29.700 0.094 0.000 0.752 107 E HN 0.566 nan 8.360 nan 0.000 0.447 108 E N -0.402 119.798 120.200 0.001 0.000 2.171 108 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 108 E C 1.780 178.394 176.600 0.023 0.000 0.997 108 E CA 1.266 57.668 56.400 0.003 0.000 0.810 108 E CB -0.451 29.224 29.700 -0.041 0.000 0.738 108 E HN 0.368 nan 8.360 nan 0.000 0.467 109 G N 0.721 109.531 108.800 0.017 0.000 2.459 109 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 109 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 109 G C 1.553 176.488 174.900 0.058 0.000 1.183 109 G CA 1.091 46.213 45.100 0.037 0.000 0.776 109 G HN 0.336 nan 8.290 nan 0.000 0.552 110 M N 0.448 120.077 119.600 0.049 0.000 2.163 110 M HA -0.158 4.322 4.480 -0.000 0.000 0.258 110 M C 2.451 178.793 176.300 0.070 0.000 1.071 110 M CA 2.454 57.784 55.300 0.051 0.000 1.093 110 M CB -0.441 32.184 32.600 0.041 0.000 1.285 110 M HN 0.315 nan 8.290 nan 0.000 0.420 111 E N 0.222 120.473 120.200 0.084 0.000 2.171 111 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 111 E C 1.967 178.693 176.600 0.209 0.000 0.997 111 E CA 1.241 57.715 56.400 0.123 0.000 0.810 111 E CB -0.257 29.520 29.700 0.129 0.000 0.738 111 E HN 0.717 nan 8.360 nan 0.000 0.467 112 A N 1.292 124.247 122.820 0.225 0.000 1.840 112 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 112 A C 2.186 179.889 177.584 0.197 0.000 1.198 112 A CA 0.924 53.186 52.037 0.375 0.000 0.608 112 A CB -0.588 18.552 19.000 0.233 0.000 0.839 112 A HN 0.107 nan 8.150 nan 0.000 0.443 113 I N -0.062 120.574 120.570 0.110 0.000 2.194 113 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 113 I C 2.455 178.585 176.117 0.021 0.000 1.093 113 I CA 1.802 63.135 61.300 0.055 0.000 1.355 113 I CB -0.305 37.721 38.000 0.043 0.000 1.046 113 I HN 0.293 nan 8.210 nan 0.000 0.413 114 K N 0.549 120.964 120.400 0.024 0.000 2.025 114 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 114 K C 2.103 178.672 176.600 -0.052 0.000 1.049 114 K CA 0.992 57.276 56.287 -0.005 0.000 0.933 114 K CB -0.110 32.395 32.500 0.008 0.000 0.714 114 K HN 0.128 nan 8.250 nan 0.000 0.438 115 K N 1.083 121.435 120.400 -0.080 0.000 2.280 115 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 115 K C 2.050 178.494 176.600 -0.261 0.000 1.047 115 K CA 0.879 57.026 56.287 -0.234 0.000 0.942 115 K CB -0.157 32.043 32.500 -0.499 0.000 0.739 115 K HN 0.206 nan 8.250 nan 0.000 0.457 116 L N 0.555 121.688 121.223 -0.150 0.000 2.072 116 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 116 L C 2.243 179.049 176.870 -0.107 0.000 1.079 116 L CA 0.902 55.672 54.840 -0.117 0.000 0.752 116 L CB -0.382 41.657 42.059 -0.033 0.000 0.906 116 L HN 0.062 nan 8.230 nan 0.000 0.436 117 S N -0.275 115.379 115.700 -0.075 0.000 2.370 117 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 117 S C 1.770 176.322 174.600 -0.081 0.000 1.033 117 S CA 1.334 59.497 58.200 -0.061 0.000 1.011 117 S CB -0.260 62.917 63.200 -0.038 0.000 0.852 117 S HN 0.426 nan 8.310 nan 0.000 0.457 118 E N 0.585 120.722 120.200 -0.104 0.000 2.077 118 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 118 E C 1.755 178.268 176.600 -0.145 0.000 0.989 118 E CA 1.148 57.480 56.400 -0.114 0.000 0.800 118 E CB -0.219 29.404 29.700 -0.128 0.000 0.746 118 E HN 0.535 nan 8.360 nan 0.000 0.452 119 I N 0.063 120.510 120.570 -0.206 0.000 3.419 119 I HA -0.072 4.098 4.170 -0.000 0.000 0.286 119 I C 1.598 177.613 176.117 -0.170 0.000 1.268 119 I CA 0.643 61.791 61.300 -0.254 0.000 1.414 119 I CB 0.351 38.059 38.000 -0.486 0.000 1.074 119 I HN -0.016 nan 8.210 nan 0.000 0.457 120 T N -0.449 114.030 114.554 -0.125 0.000 2.990 120 T HA 0.224 4.574 4.350 -0.000 0.000 0.250 120 T C 1.635 176.299 174.700 -0.060 0.000 1.041 120 T CA 0.614 62.665 62.100 -0.081 0.000 1.010 120 T CB 0.624 69.453 68.868 -0.063 0.000 1.003 120 T HN 0.457 nan 8.240 nan 0.000 0.499 121 G N 1.407 110.169 108.800 -0.062 0.000 2.168 121 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.263 121 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.263 121 G C -0.051 174.829 174.900 -0.034 0.000 0.977 121 G CA 0.169 45.242 45.100 -0.045 0.000 0.659 121 G HN 0.488 nan 8.290 nan 0.000 0.533 122 L N 1.222 122.424 121.223 -0.035 0.000 2.334 122 L HA 0.589 4.929 4.340 -0.000 0.000 0.277 122 L C 0.236 177.094 176.870 -0.021 0.000 1.075 122 L CA -0.514 54.312 54.840 -0.024 0.000 0.804 122 L CB 0.829 42.875 42.059 -0.022 0.000 1.174 122 L HN 0.206 nan 8.230 nan 0.000 0.438 123 D N 5.570 125.962 120.400 -0.013 0.000 2.455 123 D HA 0.060 4.700 4.640 -0.000 0.000 0.241 123 D C -1.700 174.596 176.300 -0.005 0.000 1.138 123 D CA -0.343 53.653 54.000 -0.008 0.000 0.877 123 D CB 0.572 41.370 40.800 -0.003 0.000 1.187 123 D HN 0.419 nan 8.370 nan 0.000 0.451 124 P HA -0.177 nan 4.420 nan 0.000 0.221 124 P C 0.646 177.951 177.300 0.009 0.000 1.145 124 P CA 0.922 64.023 63.100 0.003 0.000 0.795 124 P CB 0.114 31.818 31.700 0.006 0.000 0.775 125 D N -1.024 119.381 120.400 0.009 0.000 2.149 125 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 125 D C 1.808 178.114 176.300 0.010 0.000 0.972 125 D CA 0.844 54.851 54.000 0.012 0.000 0.835 125 D CB -0.786 40.021 40.800 0.012 0.000 0.966 125 D HN 0.105 nan 8.370 nan 0.000 0.476 126 L N 0.956 122.183 121.223 0.006 0.000 2.044 126 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 126 L C 2.435 179.308 176.870 0.005 0.000 1.075 126 L CA 0.899 55.741 54.840 0.004 0.000 0.747 126 L CB -0.533 41.526 42.059 -0.000 0.000 0.903 126 L HN -0.013 nan 8.230 nan 0.000 0.435 127 I N -0.561 120.011 120.570 0.003 0.000 2.361 127 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 127 I C 2.611 178.736 176.117 0.012 0.000 1.133 127 I CA 1.172 62.475 61.300 0.004 0.000 1.413 127 I CB -1.132 36.869 38.000 0.002 0.000 1.073 127 I HN 0.381 nan 8.210 nan 0.000 0.424 128 R N 0.701 121.210 120.500 0.014 0.000 2.090 128 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 128 R C 2.019 178.330 176.300 0.018 0.000 1.110 128 R CA 0.992 57.103 56.100 0.019 0.000 0.973 128 R CB 0.158 30.470 30.300 0.021 0.000 0.869 128 R HN 0.201 nan 8.270 nan 0.000 0.440 129 E N 0.023 120.233 120.200 0.015 0.000 2.230 129 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 129 E C 1.957 178.566 176.600 0.014 0.000 0.987 129 E CA 0.748 57.157 56.400 0.015 0.000 0.841 129 E CB 0.237 29.945 29.700 0.013 0.000 0.783 129 E HN 0.190 nan 8.360 nan 0.000 0.481 130 V N 0.611 120.533 119.914 0.012 0.000 2.379 130 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 130 V C 2.461 178.563 176.094 0.014 0.000 1.044 130 V CA 0.957 63.264 62.300 0.012 0.000 1.036 130 V CB -0.346 31.481 31.823 0.008 0.000 0.664 130 V HN 0.049 nan 8.190 nan 0.000 0.453 131 V N -0.252 119.671 119.914 0.015 0.000 2.626 131 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 131 V C 2.683 178.789 176.094 0.020 0.000 1.067 131 V CA 1.637 63.948 62.300 0.018 0.000 1.081 131 V CB -0.662 31.174 31.823 0.022 0.000 0.686 131 V HN 0.452 nan 8.190 nan 0.000 0.468 132 R N -0.017 120.495 120.500 0.019 0.000 2.062 132 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 132 R C 2.469 178.780 176.300 0.018 0.000 1.136 132 R CA 1.514 57.625 56.100 0.019 0.000 0.948 132 R CB -0.763 29.548 30.300 0.019 0.000 0.845 132 R HN 0.516 nan 8.270 nan 0.000 0.430 133 A N 1.913 124.743 122.820 0.018 0.000 1.873 133 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 133 A C 2.014 179.608 177.584 0.018 0.000 1.193 133 A CA 1.589 53.637 52.037 0.018 0.000 0.629 133 A CB -0.321 18.691 19.000 0.018 0.000 0.826 133 A HN 0.114 nan 8.150 nan 0.000 0.447 134 K N -0.805 119.606 120.400 0.018 0.000 2.209 134 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 134 K C 1.675 178.288 176.600 0.022 0.000 1.048 134 K CA 0.757 57.056 56.287 0.020 0.000 0.940 134 K CB -0.313 32.200 32.500 0.021 0.000 0.729 134 K HN 0.535 nan 8.250 nan 0.000 0.451 135 I N 0.912 121.495 120.570 0.022 0.000 3.172 135 I HA -0.074 4.096 4.170 -0.000 0.000 0.278 135 I C 1.458 177.584 176.117 0.015 0.000 1.174 135 I CA 0.604 61.917 61.300 0.022 0.000 1.445 135 I CB 0.009 38.025 38.000 0.027 0.000 1.175 135 I HN -0.060 nan 8.210 nan 0.000 0.447 136 L N -0.568 120.663 121.223 0.013 0.000 2.298 136 L HA 0.564 4.904 4.340 -0.000 0.000 0.209 136 L C 0.818 177.692 176.870 0.007 0.000 1.084 136 L CA 0.627 55.471 54.840 0.007 0.000 0.816 136 L CB -1.133 40.930 42.059 0.006 0.000 0.967 136 L HN 0.077 nan 8.230 nan 0.000 0.460 137 G N -1.142 107.665 108.800 0.011 0.000 2.616 137 G HA2 0.503 4.463 3.960 -0.000 0.000 0.294 137 G HA3 0.503 4.463 3.960 -0.000 0.000 0.294 137 G C -1.051 173.858 174.900 0.015 0.000 1.489 137 G CA -0.051 45.056 45.100 0.012 0.000 0.836 137 G HN 0.102 nan 8.290 nan 0.000 0.527 138 S N -0.199 115.509 115.700 0.014 0.000 2.602 138 S HA 0.446 4.916 4.470 -0.000 0.000 0.257 138 S C 2.257 176.871 174.600 0.023 0.000 1.250 138 S CA 0.280 58.489 58.200 0.015 0.000 0.986 138 S CB 0.616 63.822 63.200 0.010 0.000 1.040 138 S HN 1.569 nan 8.310 nan 0.000 0.562 139 A N 1.058 123.891 122.820 0.023 0.000 2.032 139 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 139 A C 2.149 179.765 177.584 0.053 0.000 1.165 139 A CA 1.930 53.989 52.037 0.037 0.000 0.645 139 A CB -0.879 18.134 19.000 0.023 0.000 0.807 139 A HN 0.803 nan 8.150 nan 0.000 0.453 140 R N -0.840 119.678 120.500 0.030 0.000 2.083 140 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 140 R C 1.802 178.137 176.300 0.058 0.000 1.137 140 R CA 1.686 57.805 56.100 0.032 0.000 0.951 140 R CB -1.220 29.087 30.300 0.011 0.000 0.851 140 R HN 0.279 nan 8.270 nan 0.000 0.434 141 V N 1.275 121.215 119.914 0.043 0.000 2.809 141 V HA -0.052 4.068 4.120 -0.000 0.000 0.256 141 V C 2.144 178.266 176.094 0.046 0.000 1.080 141 V CA 1.250 63.574 62.300 0.039 0.000 1.102 141 V CB -0.347 31.491 31.823 0.025 0.000 0.705 141 V HN 0.340 nan 8.190 nan 0.000 0.475 142 R N -1.332 119.203 120.500 0.057 0.000 2.112 142 R HA -0.013 4.327 4.340 -0.000 0.000 0.216 142 R C 2.289 178.624 176.300 0.058 0.000 1.080 142 R CA 1.062 57.191 56.100 0.049 0.000 0.996 142 R CB -0.509 29.819 30.300 0.047 0.000 0.902 142 R HN 0.607 nan 8.270 nan 0.000 0.449 143 H N 1.505 120.577 119.070 0.004 0.000 2.333 143 H HA 0.008 4.564 4.556 -0.000 0.000 0.302 143 H C 1.952 177.282 175.328 0.004 0.000 1.075 143 H CA 1.588 57.638 56.048 0.004 0.000 1.348 143 H CB 0.163 29.927 29.762 0.003 0.000 1.393 143 H HN 0.060 nan 8.280 nan 0.000 0.509 144 I N 0.688 121.367 120.570 0.183 0.000 2.193 144 I HA -0.111 4.059 4.170 -0.000 0.000 0.240 144 I C -0.291 175.839 176.117 0.021 0.000 1.084 144 I CA 0.503 61.871 61.300 0.113 0.000 1.365 144 I CB -1.595 36.470 38.000 0.108 0.000 1.064 144 I HN 0.230 nan 8.210 nan 0.000 0.410 145 P HA -0.108 nan 4.420 nan 0.000 0.210 145 P C 0.663 177.955 177.300 -0.012 0.000 1.185 145 P CA 1.219 64.323 63.100 0.007 0.000 0.924 145 P CB -0.277 31.431 31.700 0.014 0.000 0.786 146 G N -0.825 107.962 108.800 -0.021 0.000 2.319 146 G HA2 0.332 4.292 3.960 -0.000 0.000 0.308 146 G HA3 0.332 4.292 3.960 -0.000 0.000 0.308 146 G C 0.631 175.482 174.900 -0.083 0.000 1.117 146 G CA -0.485 44.594 45.100 -0.036 0.000 0.903 146 G HN 0.048 nan 8.290 nan 0.000 0.436 147 L N 1.123 122.288 121.223 -0.096 0.000 1.958 147 L HA -0.016 4.324 4.340 -0.000 0.000 0.238 147 L C 1.395 178.129 176.870 -0.226 0.000 1.092 147 L CA 1.376 56.117 54.840 -0.165 0.000 0.826 147 L CB -0.086 41.909 42.059 -0.107 0.000 0.909 147 L HN 0.411 nan 8.230 nan 0.000 0.436 148 K N -0.725 119.590 120.400 -0.141 0.000 2.739 148 K HA 0.165 4.485 4.320 -0.000 0.000 0.288 148 K C -0.427 176.142 176.600 -0.051 0.000 1.142 148 K CA 0.033 56.252 56.287 -0.114 0.000 1.060 148 K CB 1.442 33.865 32.500 -0.128 0.000 1.338 148 K HN 0.238 nan 8.250 nan 0.000 0.514 149 E N 0.683 120.864 120.200 -0.033 0.000 2.467 149 E HA 0.027 4.377 4.350 -0.000 0.000 0.213 149 E C -0.406 176.191 176.600 -0.005 0.000 0.823 149 E CA 0.169 56.559 56.400 -0.016 0.000 1.233 149 E CB 1.024 30.716 29.700 -0.014 0.000 1.233 149 E HN 0.371 nan 8.360 nan 0.000 0.585 150 T N 1.240 115.792 114.554 -0.003 0.000 2.738 150 T HA 0.325 4.675 4.350 -0.000 0.000 0.298 150 T C 0.077 174.787 174.700 0.017 0.000 0.962 150 T CA -0.480 61.624 62.100 0.007 0.000 0.972 150 T CB 0.066 68.939 68.868 0.009 0.000 0.928 150 T HN 0.046 nan 8.240 nan 0.000 0.474 151 L N 5.832 127.067 121.223 0.020 0.000 2.667 151 L HA -0.006 4.334 4.340 -0.000 0.000 0.278 151 L C 1.646 178.539 176.870 0.039 0.000 1.217 151 L CA -0.290 54.568 54.840 0.031 0.000 0.935 151 L CB 0.327 42.400 42.059 0.024 0.000 1.193 151 L HN 0.773 nan 8.230 nan 0.000 0.493 152 D N 4.065 124.502 120.400 0.061 0.000 2.133 152 D HA -0.178 4.462 4.640 -0.000 0.000 0.192 152 D C -0.778 175.545 176.300 0.038 0.000 1.001 152 D CA 1.963 56.002 54.000 0.065 0.000 0.844 152 D CB -0.698 40.154 40.800 0.086 0.000 0.944 152 D HN 0.535 nan 8.370 nan 0.000 0.447 153 P HA 0.026 nan 4.420 nan 0.000 0.200 153 P C 1.490 178.800 177.300 0.017 0.000 1.109 153 P CA 0.785 63.897 63.100 0.019 0.000 0.908 153 P CB 0.192 31.901 31.700 0.014 0.000 0.746 154 K N 0.251 120.660 120.400 0.015 0.000 2.052 154 K HA -0.136 4.184 4.320 -0.000 0.000 0.215 154 K C 2.103 178.710 176.600 0.012 0.000 1.053 154 K CA 2.518 58.812 56.287 0.012 0.000 0.934 154 K CB -1.542 30.965 32.500 0.012 0.000 0.717 154 K HN 0.044 nan 8.250 nan 0.000 0.450 155 T N 0.675 115.237 114.554 0.014 0.000 2.529 155 T HA -0.182 4.168 4.350 -0.000 0.000 0.261 155 T C 1.814 176.520 174.700 0.010 0.000 1.110 155 T CA 2.796 64.903 62.100 0.011 0.000 1.192 155 T CB -0.726 68.150 68.868 0.013 0.000 0.864 155 T HN 0.219 nan 8.240 nan 0.000 0.407 156 V N 0.979 120.901 119.914 0.012 0.000 2.317 156 V HA -0.206 3.914 4.120 -0.000 0.000 0.251 156 V C 2.351 178.451 176.094 0.009 0.000 1.065 156 V CA 1.902 64.209 62.300 0.011 0.000 1.049 156 V CB -0.861 30.971 31.823 0.015 0.000 0.651 156 V HN 0.321 nan 8.190 nan 0.000 0.450 157 E N 0.747 120.953 120.200 0.010 0.000 2.058 157 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 157 E C 2.249 178.853 176.600 0.007 0.000 0.997 157 E CA 2.019 58.424 56.400 0.009 0.000 0.801 157 E CB -0.356 29.350 29.700 0.010 0.000 0.746 157 E HN 0.869 nan 8.360 nan 0.000 0.450 158 E N 0.555 120.759 120.200 0.006 0.000 2.097 158 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 158 E C 2.283 178.884 176.600 0.001 0.000 1.000 158 E CA 1.295 57.697 56.400 0.004 0.000 0.804 158 E CB -0.360 29.341 29.700 0.003 0.000 0.740 158 E HN 0.315 nan 8.360 nan 0.000 0.454 159 I N 1.724 122.295 120.570 0.001 0.000 2.226 159 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 159 I C 1.808 177.923 176.117 -0.003 0.000 1.100 159 I CA 1.087 62.386 61.300 -0.002 0.000 1.374 159 I CB -0.414 37.586 38.000 -0.000 0.000 1.057 159 I HN 0.028 nan 8.210 nan 0.000 0.413 160 D N 0.668 121.068 120.400 -0.000 0.000 2.178 160 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 160 D C 2.197 178.496 176.300 -0.003 0.000 0.974 160 D CA 1.020 55.019 54.000 -0.002 0.000 0.841 160 D CB -0.173 40.629 40.800 0.003 0.000 0.953 160 D HN 0.521 nan 8.370 nan 0.000 0.478 161 Q N 0.681 120.482 119.800 0.001 0.000 2.046 161 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 161 Q C 2.085 178.086 176.000 0.002 0.000 0.975 161 Q CA 0.944 56.749 55.803 0.003 0.000 0.836 161 Q CB 0.062 28.803 28.738 0.005 0.000 0.896 161 Q HN 0.271 nan 8.270 nan 0.000 0.428 162 K N 0.477 120.877 120.400 -0.001 0.000 2.209 162 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 162 K C 2.083 178.682 176.600 -0.002 0.000 1.048 162 K CA 0.764 57.050 56.287 -0.002 0.000 0.940 162 K CB -0.075 32.420 32.500 -0.008 0.000 0.729 162 K HN 0.212 nan 8.250 nan 0.000 0.451 163 L N 0.812 122.030 121.223 -0.009 0.000 2.141 163 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 163 L C 2.493 179.348 176.870 -0.025 0.000 1.094 163 L CA 1.142 55.970 54.840 -0.019 0.000 0.763 163 L CB -0.284 41.757 42.059 -0.030 0.000 0.908 163 L HN 0.100 nan 8.230 nan 0.000 0.437 164 K N -0.104 120.287 120.400 -0.016 0.000 2.031 164 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 164 K C 2.261 178.870 176.600 0.015 0.000 1.049 164 K CA 1.300 57.583 56.287 -0.006 0.000 0.939 164 K CB 0.014 32.518 32.500 0.007 0.000 0.717 164 K HN 0.037 nan 8.250 nan 0.000 0.438 165 S N 1.023 116.735 115.700 0.019 0.000 2.420 165 S HA -0.091 4.379 4.470 -0.000 0.000 0.237 165 S C 0.357 174.988 174.600 0.050 0.000 1.023 165 S CA 0.609 58.827 58.200 0.029 0.000 0.991 165 S CB -0.423 62.791 63.200 0.023 0.000 0.792 165 S HN 0.223 nan 8.310 nan 0.000 0.488 166 L N 3.038 124.299 121.223 0.064 0.000 2.700 166 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 166 L C -2.174 174.749 176.870 0.089 0.000 1.176 166 L CA -1.265 53.655 54.840 0.133 0.000 0.961 166 L CB -0.640 41.509 42.059 0.150 0.000 1.249 166 L HN 0.018 nan 8.230 nan 0.000 0.487 167 P HA -0.026 nan 4.420 nan 0.000 0.276 167 P C 0.640 177.923 177.300 -0.029 0.000 1.264 167 P CA -0.215 62.883 63.100 -0.003 0.000 0.815 167 P CB 0.519 32.199 31.700 -0.033 0.000 1.121 168 K N 0.027 120.415 120.400 -0.020 0.000 2.148 168 K HA -0.293 4.027 4.320 -0.000 0.000 0.213 168 K C 1.736 178.325 176.600 -0.018 0.000 1.050 168 K CA 2.243 58.528 56.287 -0.003 0.000 0.932 168 K CB -0.457 32.035 32.500 -0.012 0.000 0.717 168 K HN 0.465 nan 8.250 nan 0.000 0.462 169 E N -0.202 119.925 120.200 -0.121 0.000 2.017 169 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 169 E C 2.008 178.607 176.600 -0.002 0.000 0.997 169 E CA 1.455 57.766 56.400 -0.149 0.000 0.804 169 E CB -0.242 29.232 29.700 -0.376 0.000 0.757 169 E HN 0.469 nan 8.360 nan 0.000 0.448 170 H N -0.307 118.857 119.070 0.157 0.000 2.525 170 H HA 0.184 4.740 4.556 -0.000 0.000 0.275 170 H C 1.725 177.163 175.328 0.183 0.000 0.984 170 H CA 0.851 57.003 56.048 0.175 0.000 1.264 170 H CB 0.064 29.823 29.762 -0.005 0.000 1.432 170 H HN -0.029 nan 8.280 nan 0.000 0.549 171 K N 2.225 122.725 120.400 0.167 0.000 2.103 171 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 171 K C 2.287 178.931 176.600 0.073 0.000 1.048 171 K CA 0.961 57.283 56.287 0.058 0.000 0.930 171 K CB -0.119 32.420 32.500 0.064 0.000 0.716 171 K HN 0.139 nan 8.250 nan 0.000 0.444 172 R N -0.828 119.781 120.500 0.182 0.000 2.103 172 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 172 R C 1.813 178.144 176.300 0.051 0.000 1.142 172 R CA 1.999 58.178 56.100 0.133 0.000 0.960 172 R CB -0.478 29.833 30.300 0.018 0.000 0.858 172 R HN 0.300 nan 8.270 nan 0.000 0.439 173 Y N 0.691 121.022 120.300 0.051 0.000 2.242 173 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 173 Y C 2.334 178.236 175.900 0.004 0.000 1.137 173 Y CA 1.223 59.345 58.100 0.036 0.000 1.181 173 Y CB -0.317 38.170 38.460 0.046 0.000 0.989 173 Y HN 0.091 nan 8.280 nan 0.000 0.527 174 L N -0.513 120.771 121.223 0.102 0.000 1.955 174 L HA -0.317 4.023 4.340 -0.000 0.000 0.213 174 L C 2.469 179.315 176.870 -0.040 0.000 1.072 174 L CA 1.843 56.662 54.840 -0.035 0.000 0.755 174 L CB -0.617 41.328 42.059 -0.190 0.000 0.888 174 L HN 0.371 nan 8.230 nan 0.000 0.432 175 H N -0.686 118.410 119.070 0.044 0.000 2.426 175 H HA -0.185 4.371 4.556 -0.000 0.000 0.298 175 H C 2.128 177.454 175.328 -0.003 0.000 1.107 175 H CA 1.628 57.684 56.048 0.014 0.000 1.298 175 H CB -0.099 29.664 29.762 0.001 0.000 1.377 175 H HN 0.321 nan 8.280 nan 0.000 0.519 176 I N 0.568 121.194 120.570 0.094 0.000 2.333 176 I HA -0.100 4.070 4.170 -0.000 0.000 0.246 176 I C 2.668 178.803 176.117 0.031 0.000 1.106 176 I CA 0.991 62.304 61.300 0.023 0.000 1.411 176 I CB -0.711 37.253 38.000 -0.061 0.000 1.082 176 I HN 0.134 nan 8.210 nan 0.000 0.420 177 A N 0.519 123.369 122.820 0.050 0.000 1.873 177 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 177 A C 2.485 180.093 177.584 0.039 0.000 1.193 177 A CA 1.879 53.945 52.037 0.049 0.000 0.629 177 A CB -0.637 18.396 19.000 0.056 0.000 0.826 177 A HN 0.326 nan 8.150 nan 0.000 0.447 178 R N -0.603 119.923 120.500 0.043 0.000 2.070 178 R HA -0.115 4.225 4.340 -0.000 0.000 0.233 178 R C 2.131 178.455 176.300 0.039 0.000 1.137 178 R CA 1.415 57.540 56.100 0.042 0.000 0.945 178 R CB -0.462 29.870 30.300 0.054 0.000 0.845 178 R HN 0.587 nan 8.270 nan 0.000 0.430 179 E N -0.065 120.158 120.200 0.039 0.000 2.118 179 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 179 E C 2.064 178.672 176.600 0.013 0.000 0.992 179 E CA 1.404 57.819 56.400 0.024 0.000 0.804 179 E CB -0.312 29.395 29.700 0.011 0.000 0.741 179 E HN 0.510 nan 8.360 nan 0.000 0.458 180 G N 1.641 110.447 108.800 0.011 0.000 2.404 180 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.215 180 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.215 180 G C 1.500 176.410 174.900 0.017 0.000 1.174 180 G CA 0.361 45.463 45.100 0.003 0.000 0.780 180 G HN 0.151 nan 8.290 nan 0.000 0.537 181 E N 0.717 120.932 120.200 0.025 0.000 2.097 181 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 181 E C 2.930 179.550 176.600 0.034 0.000 1.000 181 E CA 1.134 57.551 56.400 0.029 0.000 0.804 181 E CB -0.320 29.397 29.700 0.029 0.000 0.740 181 E HN 0.343 nan 8.360 nan 0.000 0.454 182 A N 1.477 124.322 122.820 0.042 0.000 1.851 182 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 182 A C 2.487 180.129 177.584 0.096 0.000 1.195 182 A CA 2.481 54.561 52.037 0.071 0.000 0.622 182 A CB -0.947 18.101 19.000 0.080 0.000 0.831 182 A HN 0.317 nan 8.150 nan 0.000 0.444 183 A N -0.313 122.544 122.820 0.062 0.000 1.915 183 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 183 A C 2.280 179.894 177.584 0.050 0.000 1.198 183 A CA 2.292 54.355 52.037 0.043 0.000 0.647 183 A CB -0.715 18.278 19.000 -0.011 0.000 0.825 183 A HN 0.571 nan 8.150 nan 0.000 0.456 184 R N -0.479 120.041 120.500 0.034 0.000 2.148 184 R HA -0.240 4.100 4.340 -0.000 0.000 0.230 184 R C 2.332 178.640 176.300 0.013 0.000 1.120 184 R CA 2.399 58.514 56.100 0.025 0.000 0.902 184 R CB -0.784 29.534 30.300 0.030 0.000 0.839 184 R HN 0.724 nan 8.270 nan 0.000 0.431 185 Q N -1.024 118.781 119.800 0.009 0.000 2.197 185 Q HA -0.217 4.123 4.340 -0.000 0.000 0.207 185 Q C 2.232 178.198 176.000 -0.057 0.000 0.984 185 Q CA 1.557 57.343 55.803 -0.029 0.000 0.869 185 Q CB -0.209 28.500 28.738 -0.048 0.000 0.906 185 Q HN 0.525 nan 8.270 nan 0.000 0.426 186 H N 0.048 119.097 119.070 -0.034 0.000 2.333 186 H HA -0.031 4.525 4.556 -0.000 0.000 0.302 186 H C 2.111 177.397 175.328 -0.070 0.000 1.075 186 H CA 1.026 57.049 56.048 -0.041 0.000 1.348 186 H CB -0.063 29.677 29.762 -0.037 0.000 1.393 186 H HN 0.235 nan 8.280 nan 0.000 0.509 187 L N 0.468 121.712 121.223 0.035 0.000 2.042 187 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 187 L C 2.418 179.193 176.870 -0.159 0.000 1.076 187 L CA 0.928 55.706 54.840 -0.104 0.000 0.749 187 L CB -0.257 41.692 42.059 -0.184 0.000 0.893 187 L HN 0.199 nan 8.230 nan 0.000 0.432 188 I N -0.507 119.993 120.570 -0.117 0.000 2.208 188 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 188 I C 2.312 178.384 176.117 -0.074 0.000 1.097 188 I CA 1.397 62.636 61.300 -0.102 0.000 1.363 188 I CB -0.430 37.540 38.000 -0.049 0.000 1.051 188 I HN 0.305 nan 8.210 nan 0.000 0.413 189 E N 1.296 121.465 120.200 -0.052 0.000 2.023 189 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 189 E C 2.413 179.006 176.600 -0.011 0.000 1.003 189 E CA 1.476 57.862 56.400 -0.023 0.000 0.809 189 E CB -0.343 29.329 29.700 -0.047 0.000 0.755 189 E HN 0.510 nan 8.360 nan 0.000 0.449 190 A N 1.887 124.701 122.820 -0.009 0.000 1.927 190 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 190 A C 1.269 178.827 177.584 -0.043 0.000 1.185 190 A CA 1.456 53.487 52.037 -0.010 0.000 0.639 190 A CB -0.422 18.569 19.000 -0.014 0.000 0.820 190 A HN 0.172 nan 8.150 nan 0.000 0.451 191 N N -0.107 118.539 118.700 -0.090 0.000 2.994 191 N HA 0.333 5.073 4.740 -0.000 0.000 0.306 191 N C 0.215 175.668 175.510 -0.094 0.000 1.348 191 N CA 0.070 53.063 53.050 -0.094 0.000 1.109 191 N CB 0.741 39.137 38.487 -0.152 0.000 1.415 191 N HN 0.433 nan 8.380 nan 0.000 0.529 192 L N -0.542 120.616 121.223 -0.109 0.000 2.556 192 L HA 0.212 4.552 4.340 -0.000 0.000 0.226 192 L C 2.362 179.082 176.870 -0.250 0.000 1.089 192 L CA 0.188 54.899 54.840 -0.214 0.000 0.864 192 L CB 0.249 42.139 42.059 -0.280 0.000 1.067 192 L HN 0.095 nan 8.230 nan 0.000 0.477 193 R N 0.013 120.436 120.500 -0.129 0.000 2.115 193 R HA -0.133 4.207 4.340 -0.000 0.000 0.226 193 R C 2.161 178.429 176.300 -0.053 0.000 1.100 193 R CA 0.931 56.983 56.100 -0.079 0.000 0.980 193 R CB -0.031 30.261 30.300 -0.012 0.000 0.875 193 R HN 0.141 nan 8.270 nan 0.000 0.445 194 L N 0.244 121.440 121.223 -0.044 0.000 2.042 194 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 194 L C 1.929 178.783 176.870 -0.026 0.000 1.076 194 L CA 1.604 56.435 54.840 -0.014 0.000 0.749 194 L CB -0.463 41.600 42.059 0.006 0.000 0.893 194 L HN -0.004 nan 8.230 nan 0.000 0.432 195 V N -1.173 118.704 119.914 -0.061 0.000 2.237 195 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 195 V C 2.487 178.554 176.094 -0.045 0.000 1.046 195 V CA 1.817 64.077 62.300 -0.066 0.000 1.007 195 V CB -0.649 31.111 31.823 -0.106 0.000 0.638 195 V HN 0.330 nan 8.190 nan 0.000 0.445 196 V N 1.274 121.148 119.914 -0.066 0.000 2.324 196 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 196 V C 2.722 178.882 176.094 0.109 0.000 1.060 196 V CA 2.406 64.729 62.300 0.039 0.000 1.042 196 V CB -1.277 30.523 31.823 -0.038 0.000 0.650 196 V HN 0.769 nan 8.190 nan 0.000 0.450 197 S N 0.270 115.999 115.700 0.047 0.000 2.368 197 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 197 S C 1.933 176.552 174.600 0.031 0.000 1.030 197 S CA 1.772 60.004 58.200 0.052 0.000 0.999 197 S CB -0.645 62.575 63.200 0.034 0.000 0.844 197 S HN 0.534 nan 8.310 nan 0.000 0.459 198 I N 2.650 123.218 120.570 -0.005 0.000 2.072 198 I HA -0.136 4.034 4.170 -0.000 0.000 0.235 198 I C 3.144 179.206 176.117 -0.091 0.000 1.058 198 I CA 1.242 62.504 61.300 -0.064 0.000 1.320 198 I CB -0.903 37.026 38.000 -0.118 0.000 1.047 198 I HN 0.426 nan 8.210 nan 0.000 0.397 199 A N 0.711 123.488 122.820 -0.073 0.000 2.093 199 A HA -0.315 4.005 4.320 -0.000 0.000 0.222 199 A C 2.171 179.739 177.584 -0.027 0.000 1.162 199 A CA 2.232 54.251 52.037 -0.030 0.000 0.655 199 A CB -0.613 18.443 19.000 0.093 0.000 0.805 199 A HN 0.382 nan 8.150 nan 0.000 0.461 200 K N 0.351 120.736 120.400 -0.024 0.000 2.063 200 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 200 K C 1.744 178.231 176.600 -0.187 0.000 1.048 200 K CA 2.148 58.306 56.287 -0.216 0.000 0.928 200 K CB -0.269 32.217 32.500 -0.024 0.000 0.713 200 K HN 0.474 nan 8.250 nan 0.000 0.442 201 K N -1.091 119.309 120.400 -0.000 0.000 2.296 201 K HA -0.028 4.292 4.320 -0.000 0.000 0.200 201 K C 0.373 177.060 176.600 0.145 0.000 1.048 201 K CA 0.527 56.859 56.287 0.074 0.000 0.966 201 K CB 0.095 32.685 32.500 0.149 0.000 0.754 201 K HN 0.119 nan 8.250 nan 0.000 0.466 202 Y N 0.934 121.159 120.300 -0.124 0.000 2.775 202 Y HA 0.072 4.622 4.550 -0.000 0.000 0.349 202 Y C 1.595 177.420 175.900 -0.125 0.000 1.094 202 Y CA -0.225 57.813 58.100 -0.103 0.000 1.467 202 Y CB -0.606 37.808 38.460 -0.076 0.000 1.272 202 Y HN -0.028 nan 8.280 nan 0.000 0.515 203 T N -0.569 113.950 114.554 -0.058 0.000 2.612 203 T HA -0.109 4.241 4.350 -0.000 0.000 0.259 203 T C 1.977 176.626 174.700 -0.085 0.000 1.065 203 T CA 1.712 63.721 62.100 -0.153 0.000 1.167 203 T CB -0.446 68.259 68.868 -0.270 0.000 0.863 203 T HN 0.567 nan 8.240 nan 0.000 0.407 204 G N 1.265 110.016 108.800 -0.082 0.000 3.374 204 G HA2 0.014 3.974 3.960 -0.000 0.000 0.252 204 G HA3 0.014 3.974 3.960 -0.000 0.000 0.252 204 G C 1.306 176.174 174.900 -0.052 0.000 1.326 204 G CA -0.259 44.806 45.100 -0.059 0.000 1.133 204 G HN 0.196 nan 8.290 nan 0.000 0.528 205 R N 0.112 120.585 120.500 -0.044 0.000 2.200 205 R HA 0.107 4.447 4.340 -0.000 0.000 0.208 205 R C 1.676 177.965 176.300 -0.018 0.000 1.033 205 R CA 0.778 56.854 56.100 -0.040 0.000 1.000 205 R CB 0.214 30.494 30.300 -0.033 0.000 0.906 205 R HN 0.492 nan 8.270 nan 0.000 0.462 206 G N 0.157 108.953 108.800 -0.006 0.000 2.155 206 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.130 206 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.130 206 G C -0.293 174.617 174.900 0.017 0.000 1.027 206 G CA -0.578 44.524 45.100 0.003 0.000 0.705 206 G HN 0.120 nan 8.290 nan 0.000 0.496 207 L N 1.208 122.448 121.223 0.027 0.000 2.370 207 L HA 0.630 4.970 4.340 -0.000 0.000 0.266 207 L C 0.339 177.248 176.870 0.065 0.000 1.002 207 L CA -0.873 53.994 54.840 0.045 0.000 0.818 207 L CB 2.141 44.232 42.059 0.054 0.000 1.325 207 L HN 0.138 nan 8.230 nan 0.000 0.418 208 S N 2.011 117.759 115.700 0.081 0.000 2.549 208 S HA 0.095 4.565 4.470 -0.000 0.000 0.279 208 S C 0.958 175.676 174.600 0.195 0.000 1.321 208 S CA -0.300 57.970 58.200 0.117 0.000 1.054 208 S CB 0.616 63.871 63.200 0.092 0.000 0.899 208 S HN 0.582 nan 8.310 nan 0.000 0.497 209 F N 2.105 122.071 119.950 0.027 0.000 2.085 209 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 209 F C 1.772 177.591 175.800 0.032 0.000 1.096 209 F CA 1.368 59.387 58.000 0.030 0.000 1.227 209 F CB -0.028 38.990 39.000 0.031 0.000 0.983 209 F HN 0.530 nan 8.300 nan 0.000 0.482 210 L N 0.018 121.346 121.223 0.175 0.000 2.093 210 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 210 L C 1.825 178.748 176.870 0.088 0.000 1.085 210 L CA 1.481 56.351 54.840 0.050 0.000 0.755 210 L CB -0.633 41.431 42.059 0.009 0.000 0.904 210 L HN 0.114 nan 8.230 nan 0.000 0.435 211 D N -0.043 120.418 120.400 0.101 0.000 2.097 211 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 211 D C 2.221 178.575 176.300 0.089 0.000 0.989 211 D CA 1.106 55.154 54.000 0.080 0.000 0.827 211 D CB -0.265 40.577 40.800 0.071 0.000 0.966 211 D HN 0.147 nan 8.370 nan 0.000 0.456 212 L N 0.266 121.566 121.223 0.129 0.000 2.012 212 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 212 L C 2.282 179.216 176.870 0.106 0.000 1.073 212 L CA 1.060 55.972 54.840 0.120 0.000 0.748 212 L CB -0.233 41.920 42.059 0.156 0.000 0.891 212 L HN 0.058 nan 8.230 nan 0.000 0.431 213 I N -1.556 119.108 120.570 0.158 0.000 2.226 213 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 213 I C 2.571 178.704 176.117 0.026 0.000 1.100 213 I CA 0.832 62.181 61.300 0.083 0.000 1.374 213 I CB -0.433 37.588 38.000 0.036 0.000 1.057 213 I HN 0.314 nan 8.210 nan 0.000 0.413 214 Q N 0.763 120.589 119.800 0.044 0.000 2.061 214 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 214 Q C 2.181 178.199 176.000 0.030 0.000 0.984 214 Q CA 1.575 57.401 55.803 0.037 0.000 0.846 214 Q CB -0.228 28.538 28.738 0.047 0.000 0.902 214 Q HN 0.497 nan 8.270 nan 0.000 0.421 215 E N -0.717 119.501 120.200 0.030 0.000 2.051 215 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 215 E C 1.956 178.563 176.600 0.011 0.000 0.991 215 E CA 1.161 57.575 56.400 0.023 0.000 0.799 215 E CB -0.454 29.257 29.700 0.019 0.000 0.748 215 E HN 0.474 nan 8.360 nan 0.000 0.449 216 G N 1.656 110.451 108.800 -0.008 0.000 2.469 216 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 216 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 216 G C 1.510 176.408 174.900 -0.004 0.000 1.136 216 G CA 1.125 46.207 45.100 -0.030 0.000 0.759 216 G HN 0.200 nan 8.290 nan 0.000 0.562 217 N N 0.242 118.939 118.700 -0.005 0.000 2.043 217 N HA -0.114 4.626 4.740 -0.000 0.000 0.193 217 N C 2.153 177.683 175.510 0.034 0.000 1.037 217 N CA 1.502 54.551 53.050 -0.002 0.000 0.851 217 N CB -0.472 38.012 38.487 -0.006 0.000 1.027 217 N HN 0.403 nan 8.380 nan 0.000 0.422 218 Q N 0.271 120.096 119.800 0.042 0.000 2.197 218 Q HA -0.051 4.289 4.340 -0.000 0.000 0.207 218 Q C 1.835 177.892 176.000 0.095 0.000 0.984 218 Q CA 1.940 57.780 55.803 0.062 0.000 0.869 218 Q CB -0.769 28.002 28.738 0.056 0.000 0.906 218 Q HN 0.403 nan 8.270 nan 0.000 0.426 219 G N 0.482 109.336 108.800 0.091 0.000 2.402 219 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 219 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 219 G C 1.333 176.351 174.900 0.196 0.000 1.162 219 G CA 0.747 45.936 45.100 0.147 0.000 0.777 219 G HN 0.454 nan 8.290 nan 0.000 0.539 220 L N 0.864 122.171 121.223 0.140 0.000 2.083 220 L HA 0.029 4.369 4.340 -0.000 0.000 0.209 220 L C 2.602 179.577 176.870 0.175 0.000 1.083 220 L CA 1.471 56.415 54.840 0.173 0.000 0.752 220 L CB -0.318 41.803 42.059 0.103 0.000 0.899 220 L HN 0.299 nan 8.230 nan 0.000 0.433 221 I N -0.843 119.797 120.570 0.118 0.000 2.286 221 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 221 I C 2.611 178.785 176.117 0.095 0.000 1.115 221 I CA 1.076 62.436 61.300 0.099 0.000 1.392 221 I CB -0.695 37.350 38.000 0.075 0.000 1.065 221 I HN 0.250 nan 8.210 nan 0.000 0.418 222 R N 1.310 121.879 120.500 0.115 0.000 2.073 222 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 222 R C 2.558 178.677 176.300 -0.301 0.000 1.134 222 R CA 1.632 57.776 56.100 0.073 0.000 0.952 222 R CB -0.648 29.896 30.300 0.407 0.000 0.850 222 R HN 0.417 nan 8.270 nan 0.000 0.433 223 A N 1.034 123.685 122.820 -0.282 0.000 1.908 223 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 223 A C 2.422 179.910 177.584 -0.161 0.000 1.181 223 A CA 1.724 53.353 52.037 -0.680 0.000 0.627 223 A CB -0.670 18.128 19.000 -0.336 0.000 0.818 223 A HN 0.138 nan 8.150 nan 0.000 0.445 224 V N 1.022 121.095 119.914 0.266 0.000 2.453 224 V HA -0.329 3.791 4.120 -0.000 0.000 0.252 224 V C 2.509 178.712 176.094 0.182 0.000 1.068 224 V CA 2.454 65.014 62.300 0.433 0.000 1.070 224 V CB -1.157 30.838 31.823 0.286 0.000 0.664 224 V HN 0.949 nan 8.190 nan 0.000 0.461 225 E N 0.774 120.986 120.200 0.020 0.000 2.152 225 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 225 E C 1.958 178.543 176.600 -0.025 0.000 0.983 225 E CA 1.195 57.593 56.400 -0.003 0.000 0.818 225 E CB -0.180 29.505 29.700 -0.025 0.000 0.758 225 E HN 0.548 nan 8.360 nan 0.000 0.467 226 K N -0.233 120.108 120.400 -0.098 0.000 2.354 226 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 226 K C -0.113 176.487 176.600 0.001 0.000 1.038 226 K CA -0.415 55.854 56.287 -0.029 0.000 1.052 226 K CB 0.251 32.730 32.500 -0.036 0.000 0.861 226 K HN 0.083 nan 8.250 nan 0.000 0.535 227 F N 3.665 123.499 119.950 -0.194 0.000 2.578 227 F HA -0.000 4.527 4.527 0.000 0.000 0.381 227 F C -0.126 175.494 175.800 -0.301 0.000 1.069 227 F CA -0.489 57.192 58.000 -0.532 0.000 1.231 227 F CB 0.291 38.927 39.000 -0.607 0.000 1.086 227 F HN -0.075 nan 8.300 nan 0.000 0.564 228 E N 6.741 126.385 120.200 -0.928 0.000 2.035 228 E HA 0.038 4.388 4.350 -0.000 0.000 0.271 228 E C 0.067 175.903 176.600 -1.273 0.000 0.953 228 E CA -0.262 55.663 56.400 -0.791 0.000 0.777 228 E CB 0.176 29.633 29.700 -0.405 0.000 1.104 228 E HN 0.709 nan 8.360 nan 0.000 0.408 229 Y N 2.923 122.491 120.300 -1.221 0.000 2.497 229 Y HA -0.058 4.492 4.550 -0.000 0.000 0.292 229 Y C 1.364 176.960 175.900 -0.506 0.000 1.137 229 Y CA 0.788 58.312 58.100 -0.959 0.000 1.285 229 Y CB -0.088 38.065 38.460 -0.512 0.000 0.991 229 Y HN 0.208 nan 8.280 nan 0.000 0.556 230 K N 0.842 120.693 120.400 -0.916 0.000 2.103 230 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 230 K C 0.411 176.792 176.600 -0.364 0.000 1.048 230 K CA 1.283 57.165 56.287 -0.674 0.000 0.930 230 K CB -0.109 32.072 32.500 -0.531 0.000 0.716 230 K HN 0.276 nan 8.250 nan 0.000 0.444 231 R N 1.179 121.482 120.500 -0.329 0.000 2.325 231 R HA 0.085 4.425 4.340 -0.000 0.000 0.323 231 R C 0.693 176.915 176.300 -0.130 0.000 1.177 231 R CA -0.278 55.771 56.100 -0.086 0.000 1.018 231 R CB 0.667 31.072 30.300 0.175 0.000 1.070 231 R HN -0.014 nan 8.270 nan 0.000 0.495 232 R N 3.462 123.962 120.500 0.000 0.000 2.227 232 R HA -0.239 4.101 4.340 -0.000 0.000 0.259 232 R C 0.003 176.375 176.300 0.121 0.000 1.139 232 R CA 1.659 57.791 56.100 0.053 0.000 0.969 232 R CB -0.840 29.515 30.300 0.092 0.000 0.903 232 R HN 0.605 nan 8.270 nan 0.000 0.452 233 F N 0.892 120.919 119.950 0.129 0.000 2.637 233 F HA 0.019 4.546 4.527 -0.000 0.000 0.372 233 F C 0.569 176.483 175.800 0.189 0.000 1.107 233 F CA -0.782 57.297 58.000 0.131 0.000 1.325 233 F CB 0.108 39.161 39.000 0.088 0.000 1.016 233 F HN 0.024 nan 8.300 nan 0.000 0.593 234 K N 3.499 123.999 120.400 0.167 0.000 2.090 234 K HA 0.300 4.620 4.320 -0.000 0.000 0.250 234 K C 0.178 176.656 176.600 -0.205 0.000 1.004 234 K CA -0.469 55.820 56.287 0.003 0.000 0.919 234 K CB 0.583 33.140 32.500 0.095 0.000 1.045 234 K HN 0.678 nan 8.250 nan 0.000 0.471 235 F N 0.770 120.410 119.950 -0.517 0.000 2.236 235 F HA -0.261 4.266 4.527 -0.000 0.000 0.302 235 F C 2.351 178.088 175.800 -0.104 0.000 1.073 235 F CA 1.796 59.505 58.000 -0.485 0.000 1.336 235 F CB -0.088 38.724 39.000 -0.313 0.000 1.040 235 F HN 0.847 nan 8.300 nan 0.000 0.507 236 S N -0.490 115.328 115.700 0.196 0.000 2.378 236 S HA -0.249 4.221 4.470 -0.000 0.000 0.221 236 S C 2.087 176.791 174.600 0.173 0.000 1.037 236 S CA 2.362 60.670 58.200 0.179 0.000 1.069 236 S CB -0.734 62.541 63.200 0.124 0.000 1.006 236 S HN 0.427 nan 8.310 nan 0.000 0.423 237 T N 0.293 114.946 114.554 0.166 0.000 2.881 237 T HA -0.080 4.270 4.350 -0.000 0.000 0.270 237 T C 1.446 176.282 174.700 0.228 0.000 1.068 237 T CA 1.432 63.636 62.100 0.173 0.000 1.131 237 T CB -0.428 68.534 68.868 0.156 0.000 0.871 237 T HN 0.546 nan 8.240 nan 0.000 0.479 238 Y N 1.790 122.121 120.300 0.051 0.000 2.243 238 Y HA 0.204 4.754 4.550 0.000 0.000 0.293 238 Y C 2.514 178.495 175.900 0.134 0.000 1.124 238 Y CA 0.411 58.527 58.100 0.025 0.000 1.159 238 Y CB -0.816 37.442 38.460 -0.337 0.000 1.008 238 Y HN 0.172 nan 8.280 nan 0.000 0.527 239 A N -0.521 122.343 122.820 0.074 0.000 1.902 239 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 239 A C 2.212 179.901 177.584 0.174 0.000 1.181 239 A CA 2.392 54.540 52.037 0.186 0.000 0.623 239 A CB -1.379 17.852 19.000 0.385 0.000 0.818 239 A HN 0.531 nan 8.150 nan 0.000 0.443 240 T N -1.843 112.805 114.554 0.156 0.000 2.624 240 T HA -0.305 4.045 4.350 -0.000 0.000 0.268 240 T C 1.548 176.311 174.700 0.106 0.000 1.041 240 T CA 1.610 63.776 62.100 0.109 0.000 1.159 240 T CB -0.593 68.344 68.868 0.115 0.000 0.863 240 T HN 0.708 nan 8.240 nan 0.000 0.434 241 W N 0.570 121.848 121.300 -0.036 0.000 2.352 241 W HA -0.067 4.593 4.660 0.000 0.000 0.322 241 W C 1.870 178.291 176.519 -0.164 0.000 1.208 241 W CA 0.804 58.081 57.345 -0.113 0.000 1.286 241 W CB -0.609 28.765 29.460 -0.143 0.000 1.167 241 W HN 0.208 nan 8.180 nan 0.000 0.469 242 W N 0.269 121.716 121.300 0.244 0.000 2.389 242 W HA -0.162 4.498 4.660 -0.000 0.000 0.267 242 W C 2.044 178.523 176.519 -0.068 0.000 1.219 242 W CA 1.256 58.668 57.345 0.111 0.000 1.189 242 W CB -0.602 28.847 29.460 -0.018 0.000 1.129 242 W HN -0.054 nan 8.180 nan 0.000 0.581 243 I N -0.771 119.847 120.570 0.079 0.000 2.512 243 I HA -0.143 4.027 4.170 -0.000 0.000 0.247 243 I C 2.472 178.473 176.117 -0.194 0.000 1.094 243 I CA 0.695 61.977 61.300 -0.030 0.000 1.427 243 I CB -0.431 37.556 38.000 -0.021 0.000 1.149 243 I HN -0.244 nan 8.210 nan 0.000 0.438 244 R N 0.447 120.781 120.500 -0.277 0.000 2.139 244 R HA -0.224 4.116 4.340 -0.000 0.000 0.243 244 R C 2.234 178.310 176.300 -0.374 0.000 1.145 244 R CA 1.291 57.157 56.100 -0.391 0.000 0.976 244 R CB -0.286 29.818 30.300 -0.326 0.000 0.866 244 R HN 0.339 nan 8.270 nan 0.000 0.449 245 Q N 0.166 119.656 119.800 -0.516 0.000 2.046 245 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 245 Q C 2.112 177.935 176.000 -0.294 0.000 0.975 245 Q CA 1.941 57.410 55.803 -0.557 0.000 0.836 245 Q CB -0.462 27.721 28.738 -0.925 0.000 0.896 245 Q HN 0.343 nan 8.270 nan 0.000 0.428 246 A N 0.271 122.967 122.820 -0.207 0.000 1.908 246 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 246 A C 2.116 179.654 177.584 -0.078 0.000 1.181 246 A CA 1.492 53.473 52.037 -0.092 0.000 0.627 246 A CB -0.804 18.181 19.000 -0.025 0.000 0.818 246 A HN 0.371 nan 8.150 nan 0.000 0.445 247 I N -0.197 120.305 120.570 -0.114 0.000 2.090 247 I HA -0.281 3.889 4.170 -0.000 0.000 0.236 247 I C 2.274 178.396 176.117 0.008 0.000 1.064 247 I CA 1.408 62.663 61.300 -0.075 0.000 1.324 247 I CB -0.648 37.220 38.000 -0.220 0.000 1.044 247 I HN 0.330 nan 8.210 nan 0.000 0.399 248 N N 0.827 119.543 118.700 0.027 0.000 2.091 248 N HA -0.265 4.475 4.740 -0.000 0.000 0.193 248 N C 1.910 177.420 175.510 0.000 0.000 1.021 248 N CA 1.579 54.666 53.050 0.062 0.000 0.862 248 N CB -0.508 37.998 38.487 0.031 0.000 1.018 248 N HN 0.348 nan 8.380 nan 0.000 0.429 249 R N 0.959 121.436 120.500 -0.038 0.000 2.082 249 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 249 R C 2.224 178.521 176.300 -0.006 0.000 1.136 249 R CA 1.836 57.917 56.100 -0.031 0.000 0.935 249 R CB -0.461 29.812 30.300 -0.045 0.000 0.842 249 R HN 0.172 nan 8.270 nan 0.000 0.430 250 A N 1.124 123.944 122.820 0.000 0.000 1.903 250 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 250 A C 2.261 179.858 177.584 0.021 0.000 1.191 250 A CA 2.070 54.115 52.037 0.014 0.000 0.638 250 A CB -0.823 18.188 19.000 0.019 0.000 0.823 250 A HN 0.472 nan 8.150 nan 0.000 0.451 251 I N -0.403 120.185 120.570 0.030 0.000 2.194 251 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 251 I C 2.806 178.932 176.117 0.015 0.000 1.093 251 I CA 1.369 62.687 61.300 0.030 0.000 1.355 251 I CB -0.321 37.704 38.000 0.043 0.000 1.046 251 I HN 0.374 nan 8.210 nan 0.000 0.413 252 A N -0.110 122.716 122.820 0.010 0.000 2.072 252 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 252 A C 1.723 179.313 177.584 0.011 0.000 1.156 252 A CA 1.326 53.367 52.037 0.007 0.000 0.701 252 A CB -0.249 18.753 19.000 0.002 0.000 0.816 252 A HN 0.332 nan 8.150 nan 0.000 0.458 253 D N -0.785 119.622 120.400 0.012 0.000 2.262 253 D HA 0.010 4.650 4.640 -0.000 0.000 0.212 253 D C 1.934 178.243 176.300 0.015 0.000 0.964 253 D CA 1.002 55.010 54.000 0.013 0.000 0.875 253 D CB -0.126 40.681 40.800 0.013 0.000 0.996 253 D HN 0.570 nan 8.370 nan 0.000 0.497 254 Q N -0.044 119.766 119.800 0.016 0.000 2.402 254 Q HA 0.336 4.676 4.340 -0.000 0.000 0.231 254 Q C 2.007 178.016 176.000 0.016 0.000 0.888 254 Q CA 0.374 56.187 55.803 0.017 0.000 0.938 254 Q CB 0.438 29.188 28.738 0.020 0.000 1.086 254 Q HN 0.110 nan 8.270 nan 0.000 0.543 255 A N 1.685 124.514 122.820 0.015 0.000 1.958 255 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 255 A C 1.065 178.655 177.584 0.010 0.000 1.178 255 A CA 1.289 53.334 52.037 0.013 0.000 0.642 255 A CB -0.173 18.832 19.000 0.009 0.000 0.816 255 A HN 0.158 nan 8.150 nan 0.000 0.453 256 R N -2.559 117.947 120.500 0.010 0.000 2.828 256 R HA 0.479 4.819 4.340 -0.000 0.000 0.264 256 R C 0.793 177.098 176.300 0.009 0.000 1.022 256 R CA -0.003 56.102 56.100 0.009 0.000 1.021 256 R CB 0.804 31.110 30.300 0.010 0.000 1.163 256 R HN 0.122 nan 8.270 nan 0.000 0.494 257 T N 0.725 115.283 114.554 0.007 0.000 2.812 257 T HA 0.084 4.434 4.350 -0.000 0.000 0.264 257 T C 0.899 175.605 174.700 0.009 0.000 1.042 257 T CA 0.847 62.951 62.100 0.007 0.000 1.140 257 T CB 0.148 69.018 68.868 0.004 0.000 0.870 257 T HN 0.218 nan 8.240 nan 0.000 0.445 258 I N 2.698 123.274 120.570 0.010 0.000 2.312 258 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 258 I C 0.391 176.516 176.117 0.013 0.000 1.031 258 I CA -0.904 60.403 61.300 0.012 0.000 1.293 258 I CB 0.770 38.778 38.000 0.013 0.000 1.403 258 I HN -0.010 nan 8.210 nan 0.000 0.484 259 R N 5.992 126.500 120.500 0.013 0.000 2.538 259 R HA 0.316 4.656 4.340 -0.000 0.000 0.282 259 R C -0.823 175.486 176.300 0.016 0.000 1.009 259 R CA 0.648 56.756 56.100 0.014 0.000 1.063 259 R CB 0.068 30.375 30.300 0.012 0.000 0.945 259 R HN 0.576 nan 8.270 nan 0.000 0.414 260 I N 7.017 127.600 120.570 0.020 0.000 2.529 260 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 260 I C -2.111 174.027 176.117 0.034 0.000 1.088 260 I CA -2.294 59.022 61.300 0.028 0.000 1.062 260 I CB 2.288 40.308 38.000 0.033 0.000 1.218 260 I HN 0.557 nan 8.210 nan 0.000 0.442 261 P HA -0.013 nan 4.420 nan 0.000 0.267 261 P C 1.131 178.472 177.300 0.069 0.000 1.201 261 P CA -0.234 62.892 63.100 0.044 0.000 0.775 261 P CB 0.645 32.366 31.700 0.034 0.000 0.854 262 V N 0.756 120.707 119.914 0.061 0.000 2.370 262 V HA -0.322 3.798 4.120 -0.000 0.000 0.252 262 V C 2.208 178.354 176.094 0.087 0.000 1.068 262 V CA 2.251 64.584 62.300 0.055 0.000 1.061 262 V CB -1.518 30.326 31.823 0.035 0.000 0.656 262 V HN 0.734 nan 8.190 nan 0.000 0.455 263 H N 0.379 119.459 119.070 0.017 0.000 2.293 263 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 263 H C 2.274 177.629 175.328 0.046 0.000 1.082 263 H CA 2.286 58.352 56.048 0.030 0.000 1.308 263 H CB -0.167 29.610 29.762 0.025 0.000 1.375 263 H HN 0.268 nan 8.280 nan 0.000 0.495 264 M N 0.419 120.220 119.600 0.335 0.000 2.149 264 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 264 M C 2.649 179.025 176.300 0.127 0.000 1.064 264 M CA 0.734 56.180 55.300 0.243 0.000 1.102 264 M CB -1.050 31.634 32.600 0.141 0.000 1.369 264 M HN 0.114 nan 8.290 nan 0.000 0.408 265 V N 0.570 120.532 119.914 0.081 0.000 2.214 265 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 265 V C 2.320 178.421 176.094 0.011 0.000 1.047 265 V CA 2.122 64.444 62.300 0.036 0.000 0.998 265 V CB -1.001 30.834 31.823 0.020 0.000 0.633 265 V HN 0.298 nan 8.190 nan 0.000 0.446 266 E N 0.268 120.459 120.200 -0.016 0.000 2.130 266 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 266 E C 2.270 178.844 176.600 -0.043 0.000 0.998 266 E CA 1.890 58.260 56.400 -0.050 0.000 0.806 266 E CB -0.840 28.811 29.700 -0.083 0.000 0.738 266 E HN 0.609 nan 8.360 nan 0.000 0.459 267 T N 0.473 115.019 114.554 -0.013 0.000 2.635 267 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 267 T C 1.867 176.607 174.700 0.067 0.000 1.040 267 T CA 1.457 63.610 62.100 0.088 0.000 1.156 267 T CB -0.331 68.674 68.868 0.228 0.000 0.863 267 T HN 0.138 nan 8.240 nan 0.000 0.430 268 I N 1.458 122.064 120.570 0.060 0.000 2.286 268 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 268 I C 2.366 178.476 176.117 -0.011 0.000 1.115 268 I CA 0.901 62.223 61.300 0.038 0.000 1.392 268 I CB -0.406 37.617 38.000 0.038 0.000 1.065 268 I HN 0.231 nan 8.210 nan 0.000 0.418 269 N N 1.067 119.749 118.700 -0.030 0.000 2.084 269 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 269 N C 1.784 177.247 175.510 -0.079 0.000 1.030 269 N CA 1.113 54.130 53.050 -0.056 0.000 0.849 269 N CB -0.268 38.181 38.487 -0.064 0.000 1.012 269 N HN 0.322 nan 8.380 nan 0.000 0.423 270 K N 1.303 121.644 120.400 -0.098 0.000 2.026 270 K HA -0.029 4.291 4.320 -0.000 0.000 0.208 270 K C 2.317 178.810 176.600 -0.177 0.000 1.048 270 K CA 0.574 56.769 56.287 -0.153 0.000 0.929 270 K CB -0.708 31.669 32.500 -0.204 0.000 0.713 270 K HN 0.213 nan 8.250 nan 0.000 0.439 271 L N 0.988 122.120 121.223 -0.151 0.000 2.012 271 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 271 L C 2.552 179.372 176.870 -0.084 0.000 1.073 271 L CA 1.292 56.059 54.840 -0.121 0.000 0.748 271 L CB -0.551 41.496 42.059 -0.020 0.000 0.891 271 L HN 0.080 nan 8.230 nan 0.000 0.431 272 S N -0.398 115.264 115.700 -0.063 0.000 2.343 272 S HA -0.179 4.291 4.470 -0.000 0.000 0.219 272 S C 2.015 176.573 174.600 -0.071 0.000 1.033 272 S CA 1.266 59.433 58.200 -0.055 0.000 1.014 272 S CB -0.299 62.872 63.200 -0.047 0.000 0.915 272 S HN 0.332 nan 8.310 nan 0.000 0.435 273 R N 0.664 121.114 120.500 -0.083 0.000 2.119 273 R HA -0.118 4.222 4.340 -0.000 0.000 0.246 273 R C 2.526 178.771 176.300 -0.091 0.000 1.146 273 R CA 1.875 57.924 56.100 -0.086 0.000 0.962 273 R CB -1.090 29.154 30.300 -0.094 0.000 0.863 273 R HN 0.369 nan 8.270 nan 0.000 0.442 274 T N 0.869 115.355 114.554 -0.114 0.000 2.652 274 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 274 T C 1.971 176.616 174.700 -0.092 0.000 1.039 274 T CA 1.538 63.566 62.100 -0.120 0.000 1.153 274 T CB -0.346 68.420 68.868 -0.169 0.000 0.863 274 T HN 0.434 nan 8.240 nan 0.000 0.428 275 A N 1.789 124.559 122.820 -0.082 0.000 2.024 275 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 275 A C 2.382 179.928 177.584 -0.063 0.000 1.164 275 A CA 1.161 53.157 52.037 -0.069 0.000 0.643 275 A CB -0.365 18.599 19.000 -0.061 0.000 0.806 275 A HN 0.268 nan 8.150 nan 0.000 0.451 276 R N -0.964 119.498 120.500 -0.063 0.000 2.062 276 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 276 R C 2.084 178.352 176.300 -0.054 0.000 1.128 276 R CA 1.111 57.178 56.100 -0.056 0.000 0.960 276 R CB -0.647 29.619 30.300 -0.057 0.000 0.855 276 R HN 0.503 nan 8.270 nan 0.000 0.432 277 Q N 0.902 120.667 119.800 -0.058 0.000 2.226 277 Q HA -0.007 4.333 4.340 -0.000 0.000 0.204 277 Q C 2.167 178.137 176.000 -0.050 0.000 0.975 277 Q CA 1.009 56.780 55.803 -0.053 0.000 0.866 277 Q CB -0.012 28.690 28.738 -0.059 0.000 0.915 277 Q HN 0.372 nan 8.270 nan 0.000 0.440 278 L N -0.210 120.981 121.223 -0.054 0.000 2.270 278 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 278 L C 2.296 179.137 176.870 -0.047 0.000 1.104 278 L CA 0.604 55.413 54.840 -0.051 0.000 0.804 278 L CB -0.285 41.740 42.059 -0.057 0.000 0.937 278 L HN 0.130 nan 8.230 nan 0.000 0.450 279 Q N 0.717 120.488 119.800 -0.048 0.000 2.230 279 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 279 Q C 2.106 178.084 176.000 -0.038 0.000 0.963 279 Q CA 1.329 57.105 55.803 -0.045 0.000 0.866 279 Q CB -0.270 28.441 28.738 -0.045 0.000 0.931 279 Q HN 0.390 nan 8.270 nan 0.000 0.452 280 Q N -0.165 119.612 119.800 -0.038 0.000 2.133 280 Q HA -0.269 4.071 4.340 -0.000 0.000 0.208 280 Q C 1.084 177.066 176.000 -0.029 0.000 0.991 280 Q CA 2.255 58.038 55.803 -0.033 0.000 0.867 280 Q CB 0.110 28.828 28.738 -0.034 0.000 0.911 280 Q HN 0.459 nan 8.270 nan 0.000 0.417 281 E N -1.089 119.094 120.200 -0.029 0.000 2.414 281 E HA 0.101 4.451 4.350 -0.000 0.000 0.208 281 E C 2.052 178.637 176.600 -0.024 0.000 0.820 281 E CA 0.196 56.582 56.400 -0.025 0.000 1.143 281 E CB -0.228 29.459 29.700 -0.023 0.000 1.150 281 E HN 0.365 nan 8.360 nan 0.000 0.540 282 L N 0.035 121.242 121.223 -0.027 0.000 2.012 282 L HA 0.070 4.410 4.340 -0.000 0.000 0.210 282 L C 1.898 178.753 176.870 -0.025 0.000 1.073 282 L CA 1.339 56.163 54.840 -0.026 0.000 0.748 282 L CB -0.683 41.358 42.059 -0.031 0.000 0.891 282 L HN 0.450 nan 8.230 nan 0.000 0.431 283 G N -0.250 108.533 108.800 -0.028 0.000 2.179 283 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 283 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 283 G C 0.262 175.145 174.900 -0.029 0.000 0.977 283 G CA -0.154 44.931 45.100 -0.026 0.000 0.641 283 G HN 0.313 nan 8.290 nan 0.000 0.533 284 R N 1.008 121.488 120.500 -0.034 0.000 2.388 284 R HA 0.295 4.635 4.340 -0.000 0.000 0.314 284 R C -0.293 175.974 176.300 -0.054 0.000 0.959 284 R CA -0.640 55.436 56.100 -0.040 0.000 0.851 284 R CB 0.936 31.214 30.300 -0.036 0.000 1.168 284 R HN 0.609 nan 8.270 nan 0.000 0.472 285 E N 3.981 124.144 120.200 -0.062 0.000 2.562 285 E HA 0.015 4.365 4.350 -0.000 0.000 0.241 285 E C -2.095 174.439 176.600 -0.110 0.000 1.136 285 E CA -1.294 55.057 56.400 -0.081 0.000 0.952 285 E CB -0.481 29.168 29.700 -0.085 0.000 0.975 285 E HN 0.142 nan 8.360 nan 0.000 0.494 286 P HA -0.206 nan 4.420 nan 0.000 0.261 286 P C -0.019 177.173 177.300 -0.180 0.000 1.140 286 P CA 0.681 63.716 63.100 -0.109 0.000 0.757 286 P CB 0.395 32.040 31.700 -0.092 0.000 0.735 287 T N 2.687 117.159 114.554 -0.137 0.000 2.860 287 T HA 0.066 4.416 4.350 -0.000 0.000 0.299 287 T C 0.647 175.270 174.700 -0.128 0.000 1.045 287 T CA -0.186 61.813 62.100 -0.168 0.000 1.071 287 T CB 0.150 69.004 68.868 -0.024 0.000 0.985 287 T HN 0.265 nan 8.240 nan 0.000 0.537 288 Y N 1.100 121.410 120.300 0.017 0.000 2.715 288 Y HA 0.089 4.639 4.550 -0.000 0.000 0.332 288 Y C 2.136 178.055 175.900 0.033 0.000 1.213 288 Y CA 0.012 58.129 58.100 0.027 0.000 1.304 288 Y CB -0.478 38.003 38.460 0.035 0.000 1.041 288 Y HN 0.705 nan 8.280 nan 0.000 0.502 289 E N 0.758 121.043 120.200 0.143 0.000 2.060 289 E HA -0.111 4.239 4.350 -0.000 0.000 0.189 289 E C 1.691 178.332 176.600 0.067 0.000 0.974 289 E CA 0.903 57.364 56.400 0.101 0.000 0.808 289 E CB 0.223 29.964 29.700 0.069 0.000 0.768 289 E HN 0.348 nan 8.360 nan 0.000 0.453 290 E N 0.619 120.838 120.200 0.032 0.000 2.038 290 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 290 E C 1.997 178.598 176.600 0.002 0.000 1.000 290 E CA 1.174 57.577 56.400 0.006 0.000 0.803 290 E CB -0.395 29.293 29.700 -0.021 0.000 0.750 290 E HN 0.276 nan 8.360 nan 0.000 0.448 291 I N 0.703 121.277 120.570 0.008 0.000 2.185 291 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 291 I C 1.956 178.080 176.117 0.011 0.000 1.088 291 I CA 1.795 63.092 61.300 -0.005 0.000 1.347 291 I CB -0.537 37.486 38.000 0.037 0.000 1.041 291 I HN 0.111 nan 8.210 nan 0.000 0.415 292 A N 0.019 122.899 122.820 0.099 0.000 1.858 292 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 292 A C 2.151 179.804 177.584 0.115 0.000 1.190 292 A CA 1.955 54.099 52.037 0.179 0.000 0.617 292 A CB -0.912 18.199 19.000 0.186 0.000 0.827 292 A HN 0.609 nan 8.150 nan 0.000 0.443 293 E N -0.142 120.097 120.200 0.065 0.000 2.013 293 E HA -0.190 4.160 4.350 -0.000 0.000 0.202 293 E C 2.341 178.932 176.600 -0.014 0.000 1.018 293 E CA 1.145 57.567 56.400 0.036 0.000 0.834 293 E CB -0.464 29.249 29.700 0.022 0.000 0.770 293 E HN 0.563 nan 8.360 nan 0.000 0.459 294 A N 1.381 124.172 122.820 -0.048 0.000 1.997 294 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 294 A C 2.166 179.646 177.584 -0.173 0.000 1.172 294 A CA 1.560 53.543 52.037 -0.091 0.000 0.645 294 A CB -0.463 18.483 19.000 -0.090 0.000 0.813 294 A HN 0.195 nan 8.150 nan 0.000 0.454 295 M N -1.659 117.778 119.600 -0.272 0.000 2.067 295 M HA 0.088 4.568 4.480 -0.000 0.000 0.260 295 M C 1.356 177.356 176.300 -0.500 0.000 1.069 295 M CA 2.052 56.990 55.300 -0.603 0.000 1.117 295 M CB -1.059 30.862 32.600 -1.132 0.000 1.334 295 M HN 0.578 nan 8.290 nan 0.000 0.407 296 G N -2.194 106.487 108.800 -0.197 0.000 2.439 296 G HA2 0.050 4.010 3.960 -0.000 0.000 0.186 296 G HA3 0.050 4.010 3.960 -0.000 0.000 0.186 296 G C -2.454 172.645 174.900 0.333 0.000 1.260 296 G CA -0.282 44.868 45.100 0.083 0.000 1.020 296 G HN 0.103 nan 8.290 nan 0.000 0.470 297 P HA 0.066 nan 4.420 nan 0.000 0.205 297 P C 1.439 178.846 177.300 0.179 0.000 1.164 297 P CA 2.360 65.593 63.100 0.222 0.000 0.938 297 P CB -0.114 31.690 31.700 0.174 0.000 0.777 298 G N -1.990 106.842 108.800 0.053 0.000 4.125 298 G HA2 0.251 4.211 3.960 -0.000 0.000 0.301 298 G HA3 0.251 4.211 3.960 -0.000 0.000 0.301 298 G C -1.098 173.624 174.900 -0.297 0.000 1.273 298 G CA -0.371 44.645 45.100 -0.139 0.000 1.095 298 G HN 0.092 nan 8.290 nan 0.000 0.582 299 W N 1.345 122.656 121.300 0.018 0.000 2.391 299 W HA 0.538 5.198 4.660 -0.000 0.000 0.311 299 W C -0.030 176.501 176.519 0.021 0.000 1.087 299 W CA -0.806 56.552 57.345 0.021 0.000 1.209 299 W CB 1.200 30.674 29.460 0.023 0.000 1.273 299 W HN 0.393 nan 8.180 nan 0.000 0.482 300 D N 0.135 120.635 120.400 0.168 0.000 2.566 300 D HA 0.633 5.273 4.640 -0.000 0.000 0.254 300 D C 0.803 177.167 176.300 0.107 0.000 1.090 300 D CA -0.714 53.350 54.000 0.108 0.000 1.034 300 D CB 1.073 41.894 40.800 0.035 0.000 1.434 300 D HN 0.263 nan 8.370 nan 0.000 0.509 301 A N 0.371 123.235 122.820 0.073 0.000 1.908 301 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 301 A C 1.948 179.495 177.584 -0.061 0.000 1.181 301 A CA 2.453 54.512 52.037 0.036 0.000 0.627 301 A CB -1.002 18.008 19.000 0.016 0.000 0.818 301 A HN 0.735 nan 8.150 nan 0.000 0.445 302 K N 0.146 120.514 120.400 -0.054 0.000 2.147 302 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 302 K C 2.034 178.602 176.600 -0.052 0.000 1.049 302 K CA 1.780 58.020 56.287 -0.078 0.000 0.936 302 K CB -0.308 32.157 32.500 -0.059 0.000 0.722 302 K HN 0.420 nan 8.250 nan 0.000 0.446 303 R N 0.661 121.155 120.500 -0.010 0.000 2.062 303 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 303 R C 1.933 178.292 176.300 0.098 0.000 1.136 303 R CA 1.667 57.779 56.100 0.020 0.000 0.948 303 R CB -0.312 29.991 30.300 0.005 0.000 0.845 303 R HN 0.138 nan 8.270 nan 0.000 0.430 304 V N 1.165 121.172 119.914 0.155 0.000 2.295 304 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 304 V C 2.291 178.470 176.094 0.142 0.000 1.049 304 V CA 2.173 64.600 62.300 0.212 0.000 1.024 304 V CB -0.703 31.297 31.823 0.294 0.000 0.648 304 V HN 0.431 nan 8.190 nan 0.000 0.447 305 E N 0.600 120.774 120.200 -0.042 0.000 2.160 305 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 305 E C 2.196 178.772 176.600 -0.039 0.000 0.991 305 E CA 1.910 58.202 56.400 -0.181 0.000 0.810 305 E CB -0.270 29.131 29.700 -0.499 0.000 0.742 305 E HN 0.708 nan 8.360 nan 0.000 0.466 306 E N -0.566 119.622 120.200 -0.021 0.000 2.028 306 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 306 E C 1.991 178.616 176.600 0.041 0.000 0.984 306 E CA 2.060 58.461 56.400 0.002 0.000 0.800 306 E CB -0.282 29.414 29.700 -0.007 0.000 0.758 306 E HN 0.486 nan 8.360 nan 0.000 0.448 307 T N 0.294 114.894 114.554 0.077 0.000 2.720 307 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 307 T C 2.106 176.860 174.700 0.090 0.000 1.037 307 T CA 1.358 63.519 62.100 0.101 0.000 1.144 307 T CB -0.517 68.448 68.868 0.161 0.000 0.864 307 T HN 0.165 nan 8.240 nan 0.000 0.444 308 L N 0.134 121.419 121.223 0.104 0.000 2.376 308 L HA 0.116 4.456 4.340 -0.000 0.000 0.219 308 L C 2.829 179.744 176.870 0.075 0.000 1.133 308 L CA 1.026 55.923 54.840 0.095 0.000 0.816 308 L CB -0.505 41.633 42.059 0.132 0.000 0.933 308 L HN 0.305 nan 8.230 nan 0.000 0.449 309 K N 0.488 120.926 120.400 0.064 0.000 2.228 309 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 309 K C 1.940 178.562 176.600 0.037 0.000 1.051 309 K CA 0.864 57.179 56.287 0.046 0.000 0.960 309 K CB 0.169 32.687 32.500 0.029 0.000 0.743 309 K HN 0.299 nan 8.250 nan 0.000 0.458 310 I N -0.194 120.400 120.570 0.039 0.000 3.030 310 I HA -0.052 4.118 4.170 -0.000 0.000 0.270 310 I C 2.200 178.338 176.117 0.034 0.000 1.211 310 I CA 0.310 61.631 61.300 0.034 0.000 1.479 310 I CB -0.087 37.934 38.000 0.036 0.000 1.105 310 I HN 0.013 nan 8.210 nan 0.000 0.447 311 A N 0.709 123.553 122.820 0.040 0.000 1.930 311 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 311 A C 1.290 178.888 177.584 0.024 0.000 1.175 311 A CA 0.605 52.662 52.037 0.034 0.000 0.627 311 A CB -0.590 18.433 19.000 0.039 0.000 0.815 311 A HN 0.459 nan 8.150 nan 0.000 0.443 312 Q N 1.626 121.442 119.800 0.027 0.000 2.247 312 Q HA 0.140 4.480 4.340 -0.000 0.000 0.288 312 Q C -0.349 175.659 176.000 0.014 0.000 1.079 312 Q CA 0.100 55.915 55.803 0.019 0.000 0.932 312 Q CB 0.407 29.159 28.738 0.023 0.000 1.133 312 Q HN 0.556 nan 8.270 nan 0.000 0.377 313 E N 3.737 123.941 120.200 0.007 0.000 2.397 313 E HA 0.115 4.465 4.350 -0.000 0.000 0.254 313 E C -1.727 174.874 176.600 0.001 0.000 1.231 313 E CA -1.294 55.108 56.400 0.004 0.000 0.954 313 E CB -0.051 29.648 29.700 -0.001 0.000 1.024 313 E HN 0.475 nan 8.360 nan 0.000 0.481 314 P HA 0.122 nan 4.420 nan 0.000 0.323 314 P C -0.466 176.821 177.300 -0.021 0.000 1.319 314 P CA -0.224 62.874 63.100 -0.003 0.000 0.741 314 P CB 0.436 32.137 31.700 0.002 0.000 1.545 315 V N -1.262 118.632 119.914 -0.034 0.000 2.962 315 V HA 0.302 4.422 4.120 -0.000 0.000 0.313 315 V C 0.194 176.236 176.094 -0.087 0.000 1.099 315 V CA -0.755 61.496 62.300 -0.082 0.000 0.971 315 V CB 1.792 33.533 31.823 -0.136 0.000 1.028 315 V HN 0.651 nan 8.190 nan 0.000 0.430 316 S N 2.357 117.990 115.700 -0.112 0.000 2.505 316 S HA 0.231 4.701 4.470 -0.000 0.000 0.276 316 S C 0.952 175.495 174.600 -0.095 0.000 1.274 316 S CA -0.308 57.839 58.200 -0.089 0.000 1.053 316 S CB 0.341 63.495 63.200 -0.075 0.000 0.919 316 S HN 0.716 nan 8.310 nan 0.000 0.490 317 L N 3.876 125.078 121.223 -0.035 0.000 2.141 317 L HA 0.144 4.484 4.340 -0.000 0.000 0.209 317 L C 0.341 177.237 176.870 0.042 0.000 1.094 317 L CA 1.216 56.100 54.840 0.073 0.000 0.763 317 L CB 0.055 42.122 42.059 0.013 0.000 0.908 317 L HN 0.701 nan 8.230 nan 0.000 0.437 318 E N 0.083 120.180 120.200 -0.173 0.000 2.101 318 E HA 0.293 4.643 4.350 -0.000 0.000 0.260 318 E C -1.053 175.454 176.600 -0.154 0.000 0.897 318 E CA -0.240 55.877 56.400 -0.472 0.000 0.744 318 E CB 1.365 30.413 29.700 -1.087 0.000 1.140 318 E HN 0.077 nan 8.360 nan 0.000 0.419 319 T N 2.026 116.703 114.554 0.205 0.000 2.903 319 T HA 0.440 4.790 4.350 -0.000 0.000 0.299 319 T C -2.720 172.240 174.700 0.433 0.000 1.093 319 T CA -2.070 60.197 62.100 0.279 0.000 1.002 319 T CB 1.784 70.707 68.868 0.093 0.000 1.127 319 T HN 0.047 nan 8.240 nan 0.000 0.488 320 P HA 0.343 nan 4.420 nan 0.000 0.276 320 P C -0.730 176.694 177.300 0.207 0.000 1.253 320 P CA -0.389 62.826 63.100 0.190 0.000 0.766 320 P CB 0.257 32.012 31.700 0.092 0.000 0.845 321 I N 1.835 122.565 120.570 0.267 0.000 2.750 321 I HA 0.483 4.653 4.170 -0.000 0.000 0.308 321 I C 1.528 177.754 176.117 0.181 0.000 1.016 321 I CA -0.464 61.013 61.300 0.296 0.000 1.098 321 I CB 0.515 38.868 38.000 0.587 0.000 1.279 321 I HN 0.611 nan 8.210 nan 0.000 0.454 322 G N 4.336 113.200 108.800 0.107 0.000 2.672 322 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.324 322 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.324 322 G C -0.162 174.766 174.900 0.047 0.000 1.286 322 G CA 0.201 45.328 45.100 0.045 0.000 1.004 322 G HN 0.625 nan 8.290 nan 0.000 0.548 323 D N 2.264 122.685 120.400 0.035 0.000 2.374 323 D HA 0.406 5.046 4.640 -0.000 0.000 0.240 323 D C 1.320 177.640 176.300 0.033 0.000 1.229 323 D CA 0.071 54.088 54.000 0.027 0.000 0.895 323 D CB 0.804 41.613 40.800 0.016 0.000 1.046 323 D HN 0.523 nan 8.370 nan 0.000 0.498 324 E N 1.312 121.532 120.200 0.032 0.000 2.504 324 E HA -0.208 4.142 4.350 -0.000 0.000 0.206 324 E C 1.498 178.088 176.600 -0.017 0.000 1.109 324 E CA 0.527 56.940 56.400 0.020 0.000 0.906 324 E CB 0.073 29.785 29.700 0.020 0.000 0.843 324 E HN 0.368 nan 8.360 nan 0.000 0.584 325 K N 0.885 121.279 120.400 -0.010 0.000 2.077 325 K HA -0.200 4.120 4.320 -0.000 0.000 0.213 325 K C 0.460 177.024 176.600 -0.060 0.000 1.051 325 K CA 1.794 58.066 56.287 -0.025 0.000 0.929 325 K CB 0.032 32.526 32.500 -0.010 0.000 0.715 325 K HN 0.327 nan 8.250 nan 0.000 0.451 326 D N -1.892 118.471 120.400 -0.062 0.000 3.964 326 D HA -0.002 4.638 4.640 -0.000 0.000 0.269 326 D C -1.201 175.040 176.300 -0.099 0.000 1.500 326 D CA -0.217 53.705 54.000 -0.131 0.000 0.770 326 D CB -0.502 40.241 40.800 -0.096 0.000 1.356 326 D HN -0.175 nan 8.370 nan 0.000 0.755 327 S N 0.748 116.433 115.700 -0.025 0.000 2.461 327 S HA 0.417 4.887 4.470 -0.000 0.000 0.322 327 S C -0.366 174.323 174.600 0.147 0.000 1.063 327 S CA -0.507 57.785 58.200 0.153 0.000 1.120 327 S CB 0.406 63.833 63.200 0.378 0.000 0.968 327 S HN 0.239 nan 8.310 nan 0.000 0.467 328 F N 3.276 123.162 119.950 -0.108 0.000 2.350 328 F HA 0.182 4.709 4.527 0.000 0.000 0.365 328 F C 1.421 176.987 175.800 -0.391 0.000 1.122 328 F CA -1.044 56.872 58.000 -0.140 0.000 1.139 328 F CB 0.523 39.450 39.000 -0.121 0.000 1.220 328 F HN 0.700 nan 8.300 nan 0.000 0.499 329 Y N 3.799 124.101 120.300 0.003 0.000 2.136 329 Y HA -0.372 4.178 4.550 -0.000 0.000 0.271 329 Y C 2.250 178.011 175.900 -0.233 0.000 1.252 329 Y CA 2.185 60.286 58.100 0.001 0.000 1.117 329 Y CB -0.650 37.888 38.460 0.131 0.000 0.932 329 Y HN 0.620 nan 8.280 nan 0.000 0.512 330 G N -0.836 107.900 108.800 -0.107 0.000 2.564 330 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 330 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 330 G C 1.282 175.987 174.900 -0.324 0.000 1.124 330 G CA 1.002 45.988 45.100 -0.189 0.000 0.764 330 G HN 0.493 nan 8.290 nan 0.000 0.550 331 D N -0.173 119.869 120.400 -0.597 0.000 2.305 331 D HA 0.032 4.672 4.640 -0.000 0.000 0.206 331 D C 1.636 177.684 176.300 -0.421 0.000 0.974 331 D CA 0.255 53.938 54.000 -0.529 0.000 0.871 331 D CB 0.003 40.442 40.800 -0.600 0.000 0.947 331 D HN 0.518 nan 8.370 nan 0.000 0.516 332 F N 0.260 120.119 119.950 -0.152 0.000 2.743 332 F HA 0.143 4.670 4.527 -0.000 0.000 0.297 332 F C 0.858 176.546 175.800 -0.186 0.000 1.131 332 F CA -0.467 57.426 58.000 -0.178 0.000 1.426 332 F CB 0.255 39.107 39.000 -0.246 0.000 1.116 332 F HN -0.225 nan 8.300 nan 0.000 0.583 333 I N 1.859 122.374 120.570 -0.090 0.000 2.352 333 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 333 I C -1.714 174.390 176.117 -0.023 0.000 1.036 333 I CA -2.095 59.168 61.300 -0.063 0.000 1.336 333 I CB -0.108 37.843 38.000 -0.082 0.000 1.407 333 I HN -0.161 nan 8.210 nan 0.000 0.497 334 P HA 0.227 nan 4.420 nan 0.000 0.286 334 P C -0.968 176.343 177.300 0.018 0.000 1.293 334 P CA -0.519 62.587 63.100 0.011 0.000 0.770 334 P CB 0.498 32.209 31.700 0.017 0.000 1.206 335 D N -0.415 120.001 120.400 0.027 0.000 2.481 335 D HA 0.065 4.705 4.640 -0.000 0.000 0.244 335 D C 0.322 176.665 176.300 0.071 0.000 1.057 335 D CA -0.296 53.734 54.000 0.049 0.000 0.848 335 D CB 1.621 42.440 40.800 0.031 0.000 1.388 335 D HN 0.408 nan 8.370 nan 0.000 0.475 336 E N 2.910 123.184 120.200 0.125 0.000 2.256 336 E HA -0.073 4.277 4.350 -0.000 0.000 0.198 336 E C 1.345 178.018 176.600 0.121 0.000 0.908 336 E CA 0.633 57.088 56.400 0.092 0.000 0.915 336 E CB -0.399 29.322 29.700 0.035 0.000 0.890 336 E HN 0.623 nan 8.360 nan 0.000 0.484 337 H N 1.644 120.714 119.070 0.001 0.000 2.387 337 H HA 0.107 4.663 4.556 -0.000 0.000 0.299 337 H C 0.760 176.089 175.328 0.001 0.000 1.090 337 H CA 0.241 56.289 56.048 0.001 0.000 1.332 337 H CB 0.026 29.789 29.762 0.001 0.000 1.386 337 H HN 0.003 nan 8.280 nan 0.000 0.516 338 L N 3.688 125.000 121.223 0.148 0.000 2.562 338 L HA 0.073 4.413 4.340 -0.000 0.000 0.271 338 L C -2.064 174.836 176.870 0.051 0.000 1.167 338 L CA -1.613 53.267 54.840 0.067 0.000 0.917 338 L CB -0.120 41.958 42.059 0.032 0.000 1.187 338 L HN -0.111 nan 8.230 nan 0.000 0.482 339 P HA 0.011 nan 4.420 nan 0.000 0.268 339 P C -0.033 177.280 177.300 0.021 0.000 1.282 339 P CA 0.051 63.168 63.100 0.029 0.000 0.880 339 P CB 0.698 32.412 31.700 0.024 0.000 0.971 340 S N 5.553 121.265 115.700 0.021 0.000 2.552 340 S HA 0.056 4.526 4.470 -0.000 0.000 0.289 340 S C -1.012 173.596 174.600 0.013 0.000 1.304 340 S CA -0.935 57.274 58.200 0.016 0.000 1.063 340 S CB -0.079 63.130 63.200 0.015 0.000 0.848 340 S HN 0.245 nan 8.310 nan 0.000 0.499 341 P HA -0.288 nan 4.420 nan 0.000 0.233 341 P C 1.492 178.798 177.300 0.010 0.000 1.100 341 P CA 1.978 65.084 63.100 0.009 0.000 1.009 341 P CB -0.254 31.451 31.700 0.008 0.000 0.759 342 V N -0.654 119.266 119.914 0.010 0.000 2.313 342 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 342 V C 1.812 177.913 176.094 0.012 0.000 1.070 342 V CA 2.598 64.904 62.300 0.011 0.000 1.057 342 V CB -1.352 30.477 31.823 0.011 0.000 0.653 342 V HN 0.154 nan 8.190 nan 0.000 0.450 343 D N 0.159 120.567 120.400 0.013 0.000 2.162 343 D HA 0.036 4.676 4.640 -0.000 0.000 0.203 343 D C 2.197 178.504 176.300 0.013 0.000 0.967 343 D CA 1.332 55.341 54.000 0.014 0.000 0.840 343 D CB -0.448 40.362 40.800 0.016 0.000 0.972 343 D HN 0.438 nan 8.370 nan 0.000 0.482 344 A N 0.932 123.759 122.820 0.012 0.000 1.933 344 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 344 A C 2.248 179.837 177.584 0.008 0.000 1.175 344 A CA 1.939 53.982 52.037 0.010 0.000 0.628 344 A CB -0.734 18.271 19.000 0.009 0.000 0.814 344 A HN 0.227 nan 8.150 nan 0.000 0.444 345 A N -0.968 121.857 122.820 0.008 0.000 1.930 345 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 345 A C 2.283 179.871 177.584 0.006 0.000 1.175 345 A CA 2.172 54.212 52.037 0.006 0.000 0.627 345 A CB -1.176 17.827 19.000 0.006 0.000 0.815 345 A HN 0.428 nan 8.150 nan 0.000 0.443 346 T N -0.046 114.513 114.554 0.008 0.000 2.569 346 T HA -0.208 4.142 4.350 -0.000 0.000 0.263 346 T C 2.054 176.757 174.700 0.006 0.000 1.074 346 T CA 1.919 64.024 62.100 0.009 0.000 1.176 346 T CB -0.395 68.480 68.868 0.013 0.000 0.863 346 T HN 0.472 nan 8.240 nan 0.000 0.410 347 Q N 0.922 120.726 119.800 0.007 0.000 2.268 347 Q HA -0.125 4.215 4.340 -0.000 0.000 0.210 347 Q C 2.541 178.542 176.000 0.002 0.000 0.988 347 Q CA 1.698 57.505 55.803 0.005 0.000 0.883 347 Q CB -0.534 28.208 28.738 0.007 0.000 0.911 347 Q HN 0.691 nan 8.270 nan 0.000 0.430 348 S N -0.596 115.105 115.700 0.002 0.000 2.335 348 S HA -0.118 4.351 4.470 -0.000 0.000 0.217 348 S C 1.847 176.446 174.600 -0.003 0.000 1.032 348 S CA 0.903 59.103 58.200 0.000 0.000 0.985 348 S CB -0.594 62.606 63.200 0.001 0.000 0.896 348 S HN 0.446 nan 8.310 nan 0.000 0.445 349 L N 1.060 122.280 121.223 -0.004 0.000 2.017 349 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 349 L C 2.734 179.596 176.870 -0.013 0.000 1.073 349 L CA 1.774 56.609 54.840 -0.009 0.000 0.745 349 L CB -0.474 41.580 42.059 -0.009 0.000 0.894 349 L HN 0.555 nan 8.230 nan 0.000 0.432 350 L N -0.978 120.238 121.223 -0.011 0.000 1.978 350 L HA -0.302 4.038 4.340 -0.000 0.000 0.218 350 L C 2.481 179.343 176.870 -0.013 0.000 1.075 350 L CA 2.341 57.172 54.840 -0.015 0.000 0.767 350 L CB -0.356 41.699 42.059 -0.008 0.000 0.890 350 L HN 0.220 nan 8.230 nan 0.000 0.434 351 S N -0.417 115.279 115.700 -0.007 0.000 2.383 351 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 351 S C 1.687 176.284 174.600 -0.006 0.000 1.026 351 S CA 1.548 59.745 58.200 -0.005 0.000 0.981 351 S CB -0.324 62.876 63.200 -0.001 0.000 0.818 351 S HN 0.550 nan 8.310 nan 0.000 0.472 352 E N 0.729 120.925 120.200 -0.006 0.000 2.072 352 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 352 E C 2.062 178.657 176.600 -0.008 0.000 0.982 352 E CA 0.891 57.288 56.400 -0.006 0.000 0.803 352 E CB -0.034 29.662 29.700 -0.006 0.000 0.755 352 E HN 0.328 nan 8.360 nan 0.000 0.453 353 E N 0.596 120.787 120.200 -0.015 0.000 2.122 353 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 353 E C 1.881 178.469 176.600 -0.020 0.000 0.977 353 E CA 0.409 56.796 56.400 -0.022 0.000 0.820 353 E CB 0.099 29.777 29.700 -0.036 0.000 0.770 353 E HN 0.136 nan 8.360 nan 0.000 0.462 354 L N 0.292 121.503 121.223 -0.019 0.000 2.131 354 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 354 L C 2.350 179.218 176.870 -0.004 0.000 1.092 354 L CA 1.324 56.155 54.840 -0.015 0.000 0.759 354 L CB -0.200 41.850 42.059 -0.015 0.000 0.903 354 L HN 0.181 nan 8.230 nan 0.000 0.435 355 E N 0.222 120.421 120.200 -0.002 0.000 2.216 355 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 355 E C 2.124 178.728 176.600 0.007 0.000 0.988 355 E CA 0.714 57.115 56.400 0.002 0.000 0.834 355 E CB 0.257 29.958 29.700 0.001 0.000 0.772 355 E HN 0.296 nan 8.360 nan 0.000 0.479 356 K N -0.050 120.354 120.400 0.007 0.000 2.062 356 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 356 K C 2.145 178.763 176.600 0.030 0.000 1.051 356 K CA 0.941 57.237 56.287 0.015 0.000 0.941 356 K CB -0.058 32.449 32.500 0.011 0.000 0.719 356 K HN 0.123 nan 8.250 nan 0.000 0.440 357 A N 1.581 124.421 122.820 0.032 0.000 1.898 357 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 357 A C 2.094 179.705 177.584 0.044 0.000 1.181 357 A CA 1.018 53.091 52.037 0.060 0.000 0.620 357 A CB -0.515 18.512 19.000 0.046 0.000 0.819 357 A HN 0.262 nan 8.150 nan 0.000 0.442 358 L N 0.805 122.042 121.223 0.025 0.000 2.187 358 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 358 L C 2.543 179.421 176.870 0.013 0.000 1.100 358 L CA 2.587 57.437 54.840 0.016 0.000 0.765 358 L CB -0.380 41.685 42.059 0.010 0.000 0.904 358 L HN 0.514 nan 8.230 nan 0.000 0.437 359 S N -1.451 114.258 115.700 0.015 0.000 2.371 359 S HA -0.046 4.424 4.470 -0.000 0.000 0.219 359 S C 1.713 176.317 174.600 0.007 0.000 1.040 359 S CA 0.162 58.368 58.200 0.009 0.000 0.958 359 S CB -0.489 62.717 63.200 0.010 0.000 0.860 359 S HN 0.358 nan 8.310 nan 0.000 0.487 360 K N 1.577 121.984 120.400 0.012 0.000 2.585 360 K HA 0.215 4.535 4.320 -0.000 0.000 0.194 360 K C 0.415 177.003 176.600 -0.021 0.000 1.037 360 K CA 0.075 56.361 56.287 -0.001 0.000 0.964 360 K CB -0.854 31.652 32.500 0.011 0.000 0.787 360 K HN 0.465 nan 8.250 nan 0.000 0.488 361 L N 0.866 122.083 121.223 -0.009 0.000 2.331 361 L HA 0.162 4.502 4.340 -0.000 0.000 0.275 361 L C -0.285 176.579 176.870 -0.011 0.000 1.022 361 L CA -0.493 54.338 54.840 -0.015 0.000 0.812 361 L CB 1.631 43.690 42.059 0.000 0.000 1.257 361 L HN -0.081 nan 8.230 nan 0.000 0.435 362 S N 1.339 117.030 115.700 -0.014 0.000 2.573 362 S HA -0.081 4.389 4.470 -0.000 0.000 0.297 362 S C 0.690 175.287 174.600 -0.006 0.000 1.280 362 S CA 0.073 58.266 58.200 -0.011 0.000 1.061 362 S CB 0.440 63.634 63.200 -0.011 0.000 0.812 362 S HN 0.713 nan 8.310 nan 0.000 0.500 363 E N 2.242 122.439 120.200 -0.004 0.000 2.382 363 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 363 E C 1.027 177.626 176.600 -0.002 0.000 1.125 363 E CA 0.202 56.601 56.400 -0.002 0.000 0.929 363 E CB 0.186 29.885 29.700 -0.002 0.000 1.053 363 E HN 0.521 nan 8.360 nan 0.000 0.475 364 R N 0.625 121.124 120.500 -0.003 0.000 1.511 364 R HA 0.074 4.414 4.340 -0.000 0.000 0.111 364 R C 1.234 177.533 176.300 -0.001 0.000 1.705 364 R CA 0.139 56.238 56.100 -0.002 0.000 1.912 364 R CB -0.109 30.189 30.300 -0.003 0.000 1.115 364 R HN 0.055 nan 8.270 nan 0.000 0.582 365 E N 0.332 120.531 120.200 -0.001 0.000 2.455 365 E HA -0.111 4.239 4.350 -0.000 0.000 0.202 365 E C 1.198 177.799 176.600 0.003 0.000 1.045 365 E CA 1.132 57.532 56.400 0.001 0.000 0.872 365 E CB 0.042 29.742 29.700 0.000 0.000 0.792 365 E HN 0.493 nan 8.360 nan 0.000 0.542 366 A N -0.128 122.693 122.820 0.003 0.000 1.874 366 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 366 A C 1.848 179.435 177.584 0.005 0.000 1.189 366 A CA 1.025 53.066 52.037 0.005 0.000 0.615 366 A CB -0.117 18.887 19.000 0.006 0.000 0.830 366 A HN 0.159 nan 8.150 nan 0.000 0.443 367 M N -0.161 119.441 119.600 0.003 0.000 2.229 367 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 367 M C 2.110 178.411 176.300 0.003 0.000 1.063 367 M CA 0.936 56.238 55.300 0.003 0.000 1.114 367 M CB -1.643 30.958 32.600 0.002 0.000 1.387 367 M HN 0.172 nan 8.290 nan 0.000 0.420 368 V N 1.149 121.064 119.914 0.003 0.000 2.255 368 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 368 V C 2.518 178.613 176.094 0.003 0.000 1.051 368 V CA 1.696 63.997 62.300 0.002 0.000 1.018 368 V CB -0.686 31.139 31.823 0.002 0.000 0.641 368 V HN 0.411 nan 8.190 nan 0.000 0.445 369 L N -0.368 120.858 121.223 0.004 0.000 2.313 369 L HA -0.041 4.299 4.340 -0.000 0.000 0.214 369 L C 2.507 179.380 176.870 0.005 0.000 1.119 369 L CA 1.020 55.863 54.840 0.005 0.000 0.809 369 L CB -0.656 41.407 42.059 0.006 0.000 0.933 369 L HN 0.241 nan 8.230 nan 0.000 0.449 370 K N 1.236 121.639 120.400 0.005 0.000 2.062 370 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 370 K C 1.943 178.545 176.600 0.004 0.000 1.051 370 K CA 1.355 57.645 56.287 0.004 0.000 0.941 370 K CB 0.031 32.533 32.500 0.005 0.000 0.719 370 K HN 0.320 nan 8.250 nan 0.000 0.440 371 L N 0.069 121.294 121.223 0.003 0.000 2.127 371 L HA 0.007 4.347 4.340 -0.000 0.000 0.203 371 L C 2.741 179.613 176.870 0.003 0.000 1.080 371 L CA 0.604 55.446 54.840 0.003 0.000 0.768 371 L CB -0.340 41.720 42.059 0.003 0.000 0.924 371 L HN 0.076 nan 8.230 nan 0.000 0.444 372 R N 0.447 120.949 120.500 0.003 0.000 2.096 372 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 372 R C 2.203 178.505 176.300 0.004 0.000 1.127 372 R CA 1.375 57.477 56.100 0.003 0.000 0.968 372 R CB 0.081 30.383 30.300 0.003 0.000 0.861 372 R HN 0.076 nan 8.270 nan 0.000 0.440 373 K N -1.844 118.559 120.400 0.004 0.000 2.168 373 K HA 0.196 4.516 4.320 -0.000 0.000 0.201 373 K C 1.780 178.383 176.600 0.004 0.000 1.049 373 K CA 1.338 57.628 56.287 0.005 0.000 0.974 373 K CB -0.128 32.375 32.500 0.005 0.000 0.792 373 K HN 0.321 nan 8.250 nan 0.000 0.463 374 G N 0.296 109.099 108.800 0.004 0.000 2.986 374 G HA2 0.001 3.961 3.960 -0.000 0.000 0.213 374 G HA3 0.001 3.961 3.960 -0.000 0.000 0.213 374 G C 1.278 176.180 174.900 0.004 0.000 1.156 374 G CA 0.017 45.119 45.100 0.004 0.000 0.763 374 G HN 0.109 nan 8.290 nan 0.000 0.547 375 L N -0.704 120.521 121.223 0.004 0.000 2.467 375 L HA 0.532 4.872 4.340 -0.000 0.000 0.213 375 L C 1.985 178.857 176.870 0.003 0.000 1.053 375 L CA 0.910 55.752 54.840 0.003 0.000 0.847 375 L CB 0.162 42.223 42.059 0.003 0.000 1.075 375 L HN 0.141 nan 8.230 nan 0.000 0.479 376 I N -1.743 118.829 120.570 0.003 0.000 4.083 376 I HA 0.203 4.373 4.170 -0.000 0.000 0.240 376 I C -0.577 175.541 176.117 0.003 0.000 1.088 376 I CA -0.268 61.034 61.300 0.003 0.000 1.651 376 I CB 0.385 38.387 38.000 0.003 0.000 1.573 376 I HN -0.086 nan 8.210 nan 0.000 0.451 377 D N 0.982 121.383 120.400 0.003 0.000 2.947 377 D HA 0.343 4.983 4.640 -0.000 0.000 0.224 377 D C -0.286 176.016 176.300 0.003 0.000 1.230 377 D CA -0.040 53.961 54.000 0.002 0.000 0.871 377 D CB 2.183 42.984 40.800 0.002 0.000 1.671 377 D HN 0.359 nan 8.370 nan 0.000 0.507 385 E N 0.184 120.386 120.200 0.002 0.000 2.132 385 E HA -0.207 4.143 4.350 -0.000 0.000 0.218 385 E C 2.561 179.161 176.600 0.001 0.000 1.058 385 E CA 3.933 60.334 56.400 0.002 0.000 0.882 385 E CB -1.536 28.165 29.700 0.002 0.000 0.774 385 E HN 1.889 nan 8.360 nan 0.000 0.467 386 V N 0.583 120.498 119.914 0.001 0.000 2.233 386 V HA 0.115 4.235 4.120 -0.000 0.000 0.247 386 V C 2.911 179.006 176.094 0.000 0.000 1.050 386 V CA 3.235 65.535 62.300 0.000 0.000 1.010 386 V CB -1.219 30.604 31.823 0.000 0.000 0.637 386 V HN 0.681 nan 8.190 nan 0.000 0.444 387 G N -1.134 107.667 108.800 0.001 0.000 2.776 387 G HA2 0.198 4.158 3.960 -0.000 0.000 0.209 387 G HA3 0.198 4.158 3.960 -0.000 0.000 0.209 387 G C 1.488 176.388 174.900 0.001 0.000 1.145 387 G CA 1.301 46.401 45.100 0.001 0.000 0.791 387 G HN 1.000 nan 8.290 nan 0.000 0.530 388 A N -0.092 122.729 122.820 0.001 0.000 1.903 388 A HA 0.543 4.863 4.320 -0.000 0.000 0.213 388 A C 1.272 178.856 177.584 0.001 0.000 1.185 388 A CA 0.935 52.973 52.037 0.001 0.000 0.628 388 A CB -0.421 18.580 19.000 0.002 0.000 0.830 388 A HN 0.683 nan 8.150 nan 0.000 0.446 389 F N -1.923 118.027 119.950 0.001 0.000 2.385 389 F HA 0.535 5.062 4.527 -0.000 0.000 0.336 389 F C 1.408 177.208 175.800 -0.000 0.000 1.100 389 F CA -1.396 56.604 58.000 0.000 0.000 1.116 389 F CB -0.894 38.106 39.000 -0.000 0.000 1.166 389 F HN 0.577 nan 8.300 nan 0.000 0.511 390 F N 1.282 121.232 119.950 -0.000 0.000 2.036 390 F HA 0.190 4.717 4.527 -0.000 0.000 0.303 390 F C 2.161 177.961 175.800 -0.001 0.000 1.294 390 F CA 2.479 60.478 58.000 -0.000 0.000 1.210 390 F CB -1.215 37.785 39.000 -0.001 0.000 0.937 390 F HN 0.904 nan 8.300 nan 0.000 0.538 391 G N -0.713 108.086 108.800 -0.001 0.000 2.576 391 G HA2 0.319 4.279 3.960 -0.000 0.000 0.210 391 G HA3 0.319 4.279 3.960 -0.000 0.000 0.210 391 G C 0.581 175.480 174.900 -0.001 0.000 1.143 391 G CA 0.731 45.830 45.100 -0.001 0.000 0.819 391 G HN 0.742 nan 8.290 nan 0.000 0.534 392 V N 3.182 123.095 119.914 -0.001 0.000 2.493 392 V HA 0.179 4.299 4.120 -0.000 0.000 0.292 392 V C 0.996 177.090 176.094 -0.001 0.000 1.016 392 V CA -0.310 61.989 62.300 -0.002 0.000 1.097 392 V CB -0.010 31.812 31.823 -0.002 0.000 0.947 392 V HN 0.245 nan 8.190 nan 0.000 0.479 393 T N 5.048 119.601 114.554 -0.002 0.000 2.652 393 T HA 0.077 4.427 4.350 -0.000 0.000 0.345 393 T C 1.537 176.237 174.700 -0.001 0.000 1.051 393 T CA -0.233 61.866 62.100 -0.001 0.000 1.021 393 T CB 0.381 69.248 68.868 -0.002 0.000 1.141 393 T HN 0.639 nan 8.240 nan 0.000 0.518 394 R N 0.362 120.861 120.500 -0.001 0.000 2.081 394 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 394 R C 2.555 178.854 176.300 -0.001 0.000 1.131 394 R CA 1.620 57.719 56.100 -0.001 0.000 0.960 394 R CB -0.387 29.912 30.300 -0.001 0.000 0.856 394 R HN 0.703 nan 8.270 nan 0.000 0.436 395 E N 0.950 121.149 120.200 -0.002 0.000 2.130 395 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 395 E C 1.835 178.433 176.600 -0.003 0.000 0.998 395 E CA 1.445 57.843 56.400 -0.003 0.000 0.806 395 E CB 0.105 29.803 29.700 -0.003 0.000 0.738 395 E HN 0.093 nan 8.360 nan 0.000 0.459 396 R N -0.100 120.399 120.500 -0.003 0.000 2.161 396 R HA 0.086 4.426 4.340 -0.000 0.000 0.213 396 R C 2.401 178.700 176.300 -0.003 0.000 1.055 396 R CA 0.778 56.876 56.100 -0.003 0.000 0.996 396 R CB -0.413 29.886 30.300 -0.003 0.000 0.901 396 R HN 0.373 nan 8.270 nan 0.000 0.456 397 I N 0.763 121.332 120.570 -0.002 0.000 2.094 397 I HA -0.259 3.911 4.170 -0.000 0.000 0.234 397 I C 2.850 178.967 176.117 -0.000 0.000 1.063 397 I CA 1.300 62.599 61.300 -0.001 0.000 1.328 397 I CB -0.448 37.552 38.000 0.000 0.000 1.058 397 I HN 0.075 nan 8.210 nan 0.000 0.400 398 R N 1.068 121.568 120.500 -0.000 0.000 2.117 398 R HA -0.264 4.076 4.340 -0.000 0.000 0.243 398 R C 2.315 178.614 176.300 -0.002 0.000 1.143 398 R CA 1.854 57.954 56.100 -0.000 0.000 0.968 398 R CB -0.436 29.863 30.300 -0.000 0.000 0.863 398 R HN 0.458 nan 8.270 nan 0.000 0.444 399 Q N 0.647 120.445 119.800 -0.003 0.000 2.014 399 Q HA -0.197 4.143 4.340 -0.000 0.000 0.207 399 Q C 2.106 178.103 176.000 -0.006 0.000 0.993 399 Q CA 2.402 58.202 55.803 -0.005 0.000 0.850 399 Q CB -0.124 28.611 28.738 -0.006 0.000 0.916 399 Q HN 0.546 nan 8.270 nan 0.000 0.417 400 I N -0.013 120.554 120.570 -0.004 0.000 2.584 400 I HA -0.129 4.041 4.170 -0.000 0.000 0.255 400 I C 2.436 178.552 176.117 -0.000 0.000 1.145 400 I CA 0.653 61.950 61.300 -0.004 0.000 1.462 400 I CB -0.328 37.669 38.000 -0.004 0.000 1.102 400 I HN 0.311 nan 8.210 nan 0.000 0.433 401 E N 2.037 122.238 120.200 0.001 0.000 2.012 401 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 401 E C 1.844 178.449 176.600 0.008 0.000 1.007 401 E CA 1.908 58.311 56.400 0.005 0.000 0.816 401 E CB 0.007 29.710 29.700 0.005 0.000 0.762 401 E HN 0.399 nan 8.360 nan 0.000 0.451 402 N N 0.112 118.815 118.700 0.005 0.000 2.381 402 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 402 N C 1.470 176.982 175.510 0.003 0.000 1.025 402 N CA 0.755 53.809 53.050 0.006 0.000 0.888 402 N CB 0.025 38.513 38.487 0.003 0.000 0.965 402 N HN 0.164 nan 8.380 nan 0.000 0.438 403 K N 0.745 121.144 120.400 -0.002 0.000 2.211 403 K HA 0.193 4.513 4.320 -0.000 0.000 0.201 403 K C 1.844 178.443 176.600 -0.002 0.000 1.052 403 K CA 0.366 56.648 56.287 -0.008 0.000 0.973 403 K CB 0.064 32.555 32.500 -0.014 0.000 0.766 403 K HN 0.067 nan 8.250 nan 0.000 0.466 404 A N 1.007 123.828 122.820 0.002 0.000 1.930 404 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 404 A C 2.064 179.664 177.584 0.027 0.000 1.176 404 A CA 0.757 52.798 52.037 0.006 0.000 0.632 404 A CB -0.322 18.679 19.000 0.001 0.000 0.819 404 A HN 0.077 nan 8.150 nan 0.000 0.445 405 L N -0.105 121.136 121.223 0.029 0.000 2.127 405 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 405 L C 2.575 179.486 176.870 0.068 0.000 1.089 405 L CA 1.705 56.570 54.840 0.042 0.000 0.757 405 L CB -0.530 41.548 42.059 0.031 0.000 0.899 405 L HN 0.340 nan 8.230 nan 0.000 0.434 406 R N -1.456 119.082 120.500 0.062 0.000 2.090 406 R HA -0.054 4.286 4.340 -0.000 0.000 0.219 406 R C 2.144 178.525 176.300 0.136 0.000 1.100 406 R CA 0.473 56.628 56.100 0.092 0.000 0.991 406 R CB -0.109 30.206 30.300 0.025 0.000 0.893 406 R HN 0.046 nan 8.270 nan 0.000 0.443 407 K N 0.650 121.101 120.400 0.085 0.000 2.147 407 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 407 K C 1.840 178.563 176.600 0.205 0.000 1.049 407 K CA 0.861 57.205 56.287 0.095 0.000 0.936 407 K CB -0.110 32.392 32.500 0.004 0.000 0.722 407 K HN 0.029 nan 8.250 nan 0.000 0.446 408 L N 1.020 122.361 121.223 0.195 0.000 2.056 408 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 408 L C 2.105 179.154 176.870 0.298 0.000 1.078 408 L CA 1.849 56.890 54.840 0.336 0.000 0.749 408 L CB -0.855 41.307 42.059 0.172 0.000 0.901 408 L HN 0.336 nan 8.230 nan 0.000 0.433 409 K N -1.647 118.863 120.400 0.183 0.000 2.116 409 K HA -0.195 4.125 4.320 -0.000 0.000 0.203 409 K C 2.080 178.731 176.600 0.085 0.000 1.052 409 K CA 1.268 57.609 56.287 0.090 0.000 0.952 409 K CB -0.567 31.994 32.500 0.102 0.000 0.729 409 K HN 0.025 nan 8.250 nan 0.000 0.446 410 Y N 1.990 122.329 120.300 0.064 0.000 2.457 410 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 410 Y C 2.495 178.442 175.900 0.078 0.000 1.125 410 Y CA 1.348 59.479 58.100 0.052 0.000 1.254 410 Y CB -0.014 38.476 38.460 0.050 0.000 1.012 410 Y HN 0.401 nan 8.280 nan 0.000 0.555 411 H N -1.921 117.204 119.070 0.093 0.000 2.497 411 H HA 0.045 4.601 4.556 -0.000 0.000 0.282 411 H C 1.150 176.471 175.328 -0.012 0.000 1.003 411 H CA 1.102 57.173 56.048 0.039 0.000 1.307 411 H CB -0.001 29.783 29.762 0.038 0.000 1.437 411 H HN 0.184 nan 8.280 nan 0.000 0.544 412 E N 1.189 121.073 120.200 -0.526 0.000 2.347 412 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 412 E C 2.029 178.474 176.600 -0.258 0.000 1.008 412 E CA 0.468 56.594 56.400 -0.457 0.000 0.852 412 E CB 0.159 29.640 29.700 -0.364 0.000 0.783 412 E HN 0.481 nan 8.360 nan 0.000 0.505 413 S N 0.443 116.006 115.700 -0.228 0.000 2.395 413 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 413 S C 1.816 176.314 174.600 -0.169 0.000 1.027 413 S CA 0.389 58.441 58.200 -0.247 0.000 0.965 413 S CB 0.198 63.127 63.200 -0.452 0.000 0.812 413 S HN 0.236 nan 8.310 nan 0.000 0.482 414 R N 1.282 121.712 120.500 -0.117 0.000 2.078 414 R HA 0.008 4.348 4.340 -0.000 0.000 0.224 414 R C 0.586 176.847 176.300 -0.066 0.000 1.149 414 R CA 1.180 57.245 56.100 -0.058 0.000 0.916 414 R CB -1.229 29.074 30.300 0.005 0.000 0.821 414 R HN 0.192 nan 8.270 nan 0.000 0.434 415 T N 3.452 117.961 114.554 -0.076 0.000 3.781 415 T HA 0.131 4.481 4.350 -0.000 0.000 0.286 415 T C 0.072 174.707 174.700 -0.109 0.000 1.277 415 T CA -0.174 61.881 62.100 -0.075 0.000 1.136 415 T CB -0.034 68.798 68.868 -0.060 0.000 1.202 415 T HN 0.008 nan 8.240 nan 0.000 0.884 416 R N 2.886 123.330 120.500 -0.094 0.000 2.543 416 R HA 0.076 4.416 4.340 -0.000 0.000 0.348 416 R C 0.923 177.171 176.300 -0.086 0.000 0.981 416 R CA 0.412 56.453 56.100 -0.099 0.000 1.019 416 R CB -0.093 30.162 30.300 -0.075 0.000 0.944 416 R HN 0.634 nan 8.270 nan 0.000 0.425 417 K N 1.353 121.688 120.400 -0.108 0.000 2.443 417 K HA 0.092 4.412 4.320 -0.000 0.000 0.200 417 K C 1.250 177.789 176.600 -0.102 0.000 1.278 417 K CA 0.035 56.268 56.287 -0.090 0.000 0.925 417 K CB 0.311 32.758 32.500 -0.089 0.000 1.225 417 K HN 0.075 nan 8.250 nan 0.000 0.514 418 L N 1.649 122.787 121.223 -0.141 0.000 2.307 418 L HA 0.053 4.393 4.340 -0.000 0.000 0.211 418 L C 2.115 178.843 176.870 -0.237 0.000 1.099 418 L CA 1.162 55.895 54.840 -0.177 0.000 0.816 418 L CB -0.534 41.407 42.059 -0.197 0.000 0.952 418 L HN 0.103 nan 8.230 nan 0.000 0.455 419 R N -0.350 120.028 120.500 -0.204 0.000 2.136 419 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 419 R C 0.680 176.912 176.300 -0.113 0.000 1.131 419 R CA 1.679 57.663 56.100 -0.193 0.000 0.937 419 R CB -1.274 28.973 30.300 -0.089 0.000 0.863 419 R HN 0.110 nan 8.270 nan 0.000 0.435 420 D N 1.322 121.708 120.400 -0.023 0.000 2.376 420 D HA -0.041 4.599 4.640 -0.000 0.000 0.278 420 D C -0.808 175.536 176.300 0.073 0.000 1.384 420 D CA 0.267 54.309 54.000 0.070 0.000 1.033 420 D CB -0.181 40.639 40.800 0.034 0.000 1.102 420 D HN 0.083 nan 8.370 nan 0.000 0.530 421 F N 3.097 123.034 119.950 -0.022 0.000 2.477 421 F HA -0.129 4.398 4.527 -0.000 0.000 0.392 421 F C 1.739 177.530 175.800 -0.015 0.000 1.028 421 F CA 0.067 58.056 58.000 -0.018 0.000 1.069 421 F CB 0.107 39.097 39.000 -0.015 0.000 0.970 421 F HN 0.322 nan 8.300 nan 0.000 0.540 422 L N 1.324 122.589 121.223 0.071 0.000 2.549 422 L HA -0.086 4.254 4.340 -0.000 0.000 0.230 422 L C 0.662 177.579 176.870 0.079 0.000 1.162 422 L CA 0.721 55.591 54.840 0.050 0.000 0.834 422 L CB -0.508 41.552 42.059 0.001 0.000 0.947 422 L HN 0.567 nan 8.230 nan 0.000 0.452 423 D N 0.000 120.486 120.400 0.144 0.000 6.856 423 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 423 D CA 0.000 54.077 54.000 0.128 0.000 0.868 423 D CB 0.000 40.865 40.800 0.108 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683