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 3kr4_1_D DATA FIRST_RESID 85 DATA SEQUENCE ASEVPQVVSL DPTSIPIEYN TPIHDIKVQV YDIKGGCNVE EGLTIFLVNN DATA SEQUENCE PGKENGPVKI SSKVNDKQVS EFLKDENMEK FNVKLGTSKH FYMFNDNKNS DATA SEQUENCE VAVGYVGCGS VADLSEADMK RVVLSLVTML HDNKLSKLTV VFEINVDKNL DATA SEQUENCE FRFFLETLFY EYMTDERFKS XXXNVNMEYI KHLGVYINNA DTYKEEVEKA DATA SEQUENCE RVYYFGTYYA SQLIAAPSNY CNPVSLSNAA VELAQKLNLE YKILGVKELE DATA SEQUENCE ELKMGAYLSV GKGSMYPNKF IHLTYKSKGD VKKKIALVGK GITFDSGGYN DATA SEQUENCE LKAAPGSMID LMKFDMSGCA AVLGCAYCVG TLKPENVEIH FLSAVCENMV DATA SEQUENCE SKNSYRPGDI ITASNGKTIE VGNTDAEGRL TLADALVYAE KLGVDYIVDI DATA SEQUENCE ATLTGAMLYS LGTSYAGVFG NNEELINKIL QSSKTSNEPV WWLPIINEYR DATA SEQUENCE ATLNSKYADI NQISSSVKAS SIVASLFLKE FVQNTAWAHI DIAGVSWNFK DATA SEQUENCE ARKPKGFGVR LLTEFVLND 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 85 A HA 0.000 nan 4.320 nan 0.000 0.244 85 A C 0.000 177.620 177.584 0.060 0.000 1.274 85 A CA 0.000 52.066 52.037 0.049 0.000 0.836 85 A CB 0.000 19.024 19.000 0.040 0.000 0.831 86 S N 0.581 116.317 115.700 0.059 0.000 2.607 86 S HA 0.810 5.280 4.470 -0.001 0.000 0.303 86 S C 0.355 174.988 174.600 0.055 0.000 1.086 86 S CA 0.155 58.391 58.200 0.060 0.000 0.995 86 S CB 1.601 64.841 63.200 0.068 0.000 1.084 86 S HN 1.502 nan 8.310 nan 0.000 0.507 87 E N 0.463 120.695 120.200 0.052 0.000 2.344 87 E HA 0.432 4.782 4.350 -0.001 0.000 0.270 87 E C -0.094 176.545 176.600 0.065 0.000 1.021 87 E CA -0.695 55.735 56.400 0.050 0.000 0.887 87 E CB 0.456 30.180 29.700 0.041 0.000 0.997 87 E HN 0.704 nan 8.360 nan 0.000 0.429 88 V N 3.476 123.430 119.914 0.067 0.000 2.461 88 V HA 0.533 4.653 4.120 -0.001 0.000 0.275 88 V C -2.183 173.978 176.094 0.111 0.000 1.047 88 V CA -1.762 60.600 62.300 0.103 0.000 0.955 88 V CB 1.225 33.096 31.823 0.081 0.000 0.988 88 V HN 0.778 nan 8.190 nan 0.000 0.471 89 P HA 0.279 nan 4.420 nan 0.000 0.271 89 P C -1.036 176.304 177.300 0.066 0.000 1.218 89 P CA -0.049 63.089 63.100 0.063 0.000 0.780 89 P CB 0.708 32.407 31.700 -0.002 0.000 0.901 90 Q N 0.297 120.104 119.800 0.012 0.000 2.394 90 Q HA 0.308 4.648 4.340 -0.001 0.000 0.273 90 Q C 0.775 176.754 176.000 -0.035 0.000 1.089 90 Q CA -0.956 54.847 55.803 0.000 0.000 0.812 90 Q CB 2.384 31.121 28.738 -0.002 0.000 1.353 90 Q HN 0.069 nan 8.270 nan 0.000 0.438 91 V N 0.584 120.472 119.914 -0.045 0.000 2.426 91 V HA 0.002 4.122 4.120 -0.001 0.000 0.242 91 V C 0.677 176.749 176.094 -0.037 0.000 1.036 91 V CA 0.769 63.038 62.300 -0.052 0.000 1.044 91 V CB 0.301 32.087 31.823 -0.062 0.000 0.688 91 V HN 0.637 nan 8.190 nan 0.000 0.462 92 V N -2.252 117.642 119.914 -0.033 0.000 3.046 92 V HA 0.582 4.701 4.120 -0.001 0.000 0.316 92 V C 1.079 177.158 176.094 -0.024 0.000 1.104 92 V CA 0.115 62.399 62.300 -0.027 0.000 1.006 92 V CB 1.456 33.263 31.823 -0.028 0.000 1.058 92 V HN 0.243 nan 8.190 nan 0.000 0.440 93 S N 0.813 116.502 115.700 -0.018 0.000 2.515 93 S HA 0.053 4.523 4.470 -0.001 0.000 0.231 93 S C 1.320 175.910 174.600 -0.018 0.000 0.987 93 S CA 0.959 59.151 58.200 -0.014 0.000 0.936 93 S CB -0.719 62.477 63.200 -0.008 0.000 0.766 93 S HN 0.716 nan 8.310 nan 0.000 0.528 94 L N 0.856 122.065 121.223 -0.023 0.000 2.492 94 L HA 0.182 4.521 4.340 -0.001 0.000 0.223 94 L C 0.038 176.874 176.870 -0.057 0.000 1.132 94 L CA 0.066 54.889 54.840 -0.028 0.000 0.850 94 L CB -0.460 41.586 42.059 -0.021 0.000 0.966 94 L HN 0.180 nan 8.230 nan 0.000 0.454 95 D N 2.241 122.603 120.400 -0.063 0.000 2.417 95 D HA 0.122 4.762 4.640 -0.001 0.000 0.250 95 D C -2.006 174.215 176.300 -0.131 0.000 1.166 95 D CA -1.095 52.843 54.000 -0.103 0.000 0.881 95 D CB 0.818 41.583 40.800 -0.058 0.000 1.164 95 D HN -0.018 nan 8.370 nan 0.000 0.467 96 P HA 0.022 nan 4.420 nan 0.000 0.268 96 P C 0.532 177.758 177.300 -0.124 0.000 1.208 96 P CA -0.045 62.897 63.100 -0.263 0.000 0.777 96 P CB 0.490 31.748 31.700 -0.736 0.000 0.875 97 T N -3.187 111.346 114.554 -0.036 0.000 3.091 97 T HA 0.302 4.651 4.350 -0.001 0.000 0.277 97 T C 0.356 175.074 174.700 0.031 0.000 0.996 97 T CA -0.185 61.917 62.100 0.004 0.000 0.897 97 T CB -0.357 68.522 68.868 0.018 0.000 1.109 97 T HN 0.559 nan 8.240 nan 0.000 0.534 98 S N 0.487 116.225 115.700 0.063 0.000 2.596 98 S HA 0.695 5.165 4.470 -0.001 0.000 0.270 98 S C -1.049 173.657 174.600 0.176 0.000 1.155 98 S CA -1.183 57.071 58.200 0.090 0.000 0.827 98 S CB 0.881 64.128 63.200 0.078 0.000 1.130 98 S HN 0.286 nan 8.310 nan 0.000 0.467 99 I N 2.850 123.501 120.570 0.135 0.000 2.396 99 I HA 0.311 4.480 4.170 -0.001 0.000 0.289 99 I C -1.983 174.168 176.117 0.056 0.000 1.056 99 I CA -1.901 59.484 61.300 0.143 0.000 1.365 99 I CB 0.742 38.772 38.000 0.049 0.000 1.407 99 I HN 0.489 nan 8.210 nan 0.000 0.509 100 P HA 0.236 nan 4.420 nan 0.000 0.271 100 P C -0.848 176.337 177.300 -0.191 0.000 1.220 100 P CA 0.056 63.087 63.100 -0.114 0.000 0.768 100 P CB 1.093 32.646 31.700 -0.246 0.000 0.848 101 I N 2.559 123.021 120.570 -0.181 0.000 2.498 101 I HA 0.292 4.461 4.170 -0.001 0.000 0.290 101 I C 0.425 176.366 176.117 -0.293 0.000 1.032 101 I CA -0.777 60.341 61.300 -0.303 0.000 1.073 101 I CB 1.950 39.701 38.000 -0.415 0.000 1.251 101 I HN 0.322 nan 8.210 nan 0.000 0.426 102 E N 4.979 125.052 120.200 -0.212 0.000 2.115 102 E HA 0.280 4.630 4.350 -0.001 0.000 0.282 102 E C -0.477 176.144 176.600 0.035 0.000 0.987 102 E CA -0.202 56.170 56.400 -0.047 0.000 0.797 102 E CB 1.458 31.203 29.700 0.074 0.000 1.086 102 E HN 0.435 nan 8.360 nan 0.000 0.397 103 Y N 1.106 121.491 120.300 0.142 0.000 2.266 103 Y HA 0.026 4.576 4.550 -0.001 0.000 0.294 103 Y C 0.894 176.637 175.900 -0.261 0.000 1.127 103 Y CA -0.116 57.959 58.100 -0.043 0.000 1.140 103 Y CB 0.390 38.761 38.460 -0.149 0.000 1.071 103 Y HN 0.355 nan 8.280 nan 0.000 0.525 104 N N 1.844 120.541 118.700 -0.004 0.000 2.405 104 N HA 0.079 4.819 4.740 -0.001 0.000 0.260 104 N C -0.199 175.334 175.510 0.038 0.000 1.152 104 N CA 0.352 53.352 53.050 -0.083 0.000 0.948 104 N CB 0.856 39.301 38.487 -0.070 0.000 1.111 104 N HN 0.248 nan 8.380 nan 0.000 0.485 105 T N -0.924 113.739 114.554 0.181 0.000 2.942 105 T HA 0.439 4.788 4.350 -0.001 0.000 0.289 105 T C -1.984 172.641 174.700 -0.125 0.000 1.044 105 T CA -1.977 60.154 62.100 0.051 0.000 1.023 105 T CB 2.354 71.295 68.868 0.122 0.000 1.123 105 T HN -0.013 nan 8.240 nan 0.000 0.512 106 P HA -0.020 nan 4.420 nan 0.000 0.219 106 P C 1.584 178.599 177.300 -0.475 0.000 1.146 106 P CA 0.508 63.286 63.100 -0.536 0.000 0.808 106 P CB -0.093 30.884 31.700 -1.205 0.000 0.779 107 I N -1.178 119.058 120.570 -0.557 0.000 2.335 107 I HA -0.233 3.937 4.170 -0.001 0.000 0.251 107 I C 1.912 177.649 176.117 -0.633 0.000 1.129 107 I CA 1.761 62.651 61.300 -0.683 0.000 1.402 107 I CB -1.842 35.500 38.000 -1.098 0.000 1.069 107 I HN 0.177 nan 8.210 nan 0.000 0.424 108 H N 0.693 119.588 119.070 -0.292 0.000 2.489 108 H HA -0.093 4.463 4.556 -0.001 0.000 0.293 108 H C 1.116 176.330 175.328 -0.191 0.000 1.066 108 H CA 1.154 57.077 56.048 -0.210 0.000 1.305 108 H CB -0.006 29.672 29.762 -0.141 0.000 1.386 108 H HN 0.305 nan 8.280 nan 0.000 0.551 109 D N 0.185 120.514 120.400 -0.118 0.000 2.328 109 D HA 0.070 4.710 4.640 -0.001 0.000 0.221 109 D C 0.031 176.244 176.300 -0.146 0.000 1.072 109 D CA 0.231 54.163 54.000 -0.113 0.000 0.850 109 D CB 0.243 40.978 40.800 -0.109 0.000 0.922 109 D HN 0.376 nan 8.370 nan 0.000 0.516 110 I N 1.497 121.961 120.570 -0.177 0.000 2.337 110 I HA 0.066 4.235 4.170 -0.001 0.000 0.291 110 I C 0.480 176.540 176.117 -0.096 0.000 1.046 110 I CA -0.390 60.826 61.300 -0.140 0.000 1.324 110 I CB 0.690 38.628 38.000 -0.103 0.000 1.409 110 I HN -0.470 nan 8.210 nan 0.000 0.494 111 K N 5.569 125.919 120.400 -0.084 0.000 2.339 111 K HA 0.429 4.749 4.320 -0.001 0.000 0.286 111 K C -0.805 175.840 176.600 0.074 0.000 1.050 111 K CA -0.369 55.927 56.287 0.014 0.000 0.956 111 K CB 1.339 33.888 32.500 0.082 0.000 0.990 111 K HN 0.323 nan 8.250 nan 0.000 0.475 112 V N 3.988 123.939 119.914 0.062 0.000 2.459 112 V HA 0.231 4.351 4.120 -0.001 0.000 0.295 112 V C -0.351 175.739 176.094 -0.007 0.000 1.029 112 V CA -0.852 61.490 62.300 0.069 0.000 0.874 112 V CB 1.566 33.459 31.823 0.118 0.000 0.985 112 V HN 0.679 nan 8.190 nan 0.000 0.438 113 Q N 3.020 122.759 119.800 -0.103 0.000 2.356 113 Q HA 0.626 4.966 4.340 -0.001 0.000 0.270 113 Q C -1.383 174.266 176.000 -0.584 0.000 1.058 113 Q CA -0.626 54.962 55.803 -0.357 0.000 0.802 113 Q CB 3.023 31.477 28.738 -0.473 0.000 1.303 113 Q HN 0.535 nan 8.270 nan 0.000 0.444 114 V N 3.089 122.649 119.914 -0.589 0.000 2.417 114 V HA 0.485 4.604 4.120 -0.001 0.000 0.291 114 V C -0.999 174.707 176.094 -0.647 0.000 1.024 114 V CA -0.664 61.321 62.300 -0.525 0.000 0.861 114 V CB 0.643 32.324 31.823 -0.236 0.000 0.985 114 V HN 0.615 nan 8.190 nan 0.000 0.436 115 Y N 1.092 121.197 120.300 -0.325 0.000 2.549 115 Y HA 0.440 4.990 4.550 -0.001 0.000 0.339 115 Y C 0.371 176.178 175.900 -0.155 0.000 1.053 115 Y CA -0.991 56.926 58.100 -0.304 0.000 1.105 115 Y CB 1.399 39.495 38.460 -0.608 0.000 1.258 115 Y HN 0.524 nan 8.280 nan 0.000 0.478 116 D N 1.956 122.443 120.400 0.146 0.000 2.312 116 D HA 0.052 4.692 4.640 -0.001 0.000 0.252 116 D C 0.792 177.232 176.300 0.234 0.000 1.150 116 D CA 0.245 54.319 54.000 0.123 0.000 0.870 116 D CB 1.226 42.077 40.800 0.085 0.000 1.153 116 D HN 0.734 nan 8.370 nan 0.000 0.457 117 I N 4.069 124.758 120.570 0.199 0.000 2.567 117 I HA -0.225 3.945 4.170 -0.001 0.000 0.257 117 I C 2.095 178.285 176.117 0.121 0.000 1.184 117 I CA 1.020 62.444 61.300 0.206 0.000 1.451 117 I CB 0.162 38.247 38.000 0.142 0.000 1.089 117 I HN 0.357 nan 8.210 nan 0.000 0.441 118 K N 0.156 120.612 120.400 0.093 0.000 2.280 118 K HA -0.094 4.226 4.320 -0.001 0.000 0.202 118 K C 1.800 178.434 176.600 0.057 0.000 1.047 118 K CA 1.138 57.461 56.287 0.061 0.000 0.942 118 K CB -0.301 32.227 32.500 0.047 0.000 0.739 118 K HN 0.492 nan 8.250 nan 0.000 0.457 119 G N 0.737 109.586 108.800 0.082 0.000 2.920 119 G HA2 0.215 4.175 3.960 -0.001 0.000 0.208 119 G HA3 0.215 4.175 3.960 -0.001 0.000 0.208 119 G C 0.470 175.391 174.900 0.036 0.000 1.159 119 G CA 0.307 45.446 45.100 0.065 0.000 0.784 119 G HN 0.451 nan 8.290 nan 0.000 0.535 120 G N -1.733 107.074 108.800 0.013 0.000 2.781 120 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.683 120 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.683 120 G C -0.365 174.418 174.900 -0.195 0.000 1.390 120 G CA -0.450 44.612 45.100 -0.062 0.000 0.850 120 G HN 0.670 nan 8.290 nan 0.000 0.557 121 C N 0.659 119.779 119.300 -0.299 0.000 2.411 121 C HA 0.695 5.155 4.460 -0.001 0.000 0.330 121 C C 0.463 175.297 174.990 -0.259 0.000 1.224 121 C CA -0.783 57.866 59.018 -0.615 0.000 1.770 121 C CB 1.221 28.573 27.740 -0.648 0.000 2.297 121 C HN 0.910 nan 8.230 nan 0.000 0.507 122 N N 1.524 120.127 118.700 -0.162 0.000 2.439 122 N HA 0.338 5.077 4.740 -0.001 0.000 0.249 122 N C 0.137 175.642 175.510 -0.009 0.000 1.003 122 N CA -0.447 52.581 53.050 -0.037 0.000 0.942 122 N CB 1.119 39.597 38.487 -0.015 0.000 1.115 122 N HN 0.592 nan 8.380 nan 0.000 0.505 123 V N 1.397 121.306 119.914 -0.007 0.000 3.214 123 V HA 0.202 4.322 4.120 -0.001 0.000 0.330 123 V C 1.427 177.528 176.094 0.012 0.000 1.403 123 V CA 0.144 62.450 62.300 0.009 0.000 1.143 123 V CB -0.620 31.224 31.823 0.035 0.000 1.098 123 V HN 0.737 nan 8.190 nan 0.000 0.463 124 E N 1.247 121.453 120.200 0.011 0.000 2.209 124 E HA -0.149 4.200 4.350 -0.001 0.000 0.196 124 E C 0.727 177.334 176.600 0.011 0.000 0.993 124 E CA 1.405 57.813 56.400 0.013 0.000 0.819 124 E CB 0.148 29.853 29.700 0.010 0.000 0.745 124 E HN 0.632 nan 8.360 nan 0.000 0.477 125 E N -0.619 119.586 120.200 0.008 0.000 2.292 125 E HA 0.492 4.841 4.350 -0.001 0.000 0.272 125 E C -0.134 176.469 176.600 0.005 0.000 0.881 125 E CA 0.063 56.468 56.400 0.008 0.000 0.754 125 E CB 1.108 30.811 29.700 0.004 0.000 1.201 125 E HN 0.579 nan 8.360 nan 0.000 0.425 126 G N 1.885 110.685 108.800 -0.001 0.000 2.593 126 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.237 126 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.237 126 G C -0.639 174.229 174.900 -0.053 0.000 1.312 126 G CA -0.169 44.928 45.100 -0.005 0.000 0.896 126 G HN 1.498 nan 8.290 nan 0.000 0.574 127 L N 0.839 122.025 121.223 -0.061 0.000 2.264 127 L HA 0.738 5.078 4.340 -0.001 0.000 0.289 127 L C 0.455 177.272 176.870 -0.087 0.000 1.044 127 L CA 0.057 54.830 54.840 -0.112 0.000 0.807 127 L CB 1.409 43.386 42.059 -0.137 0.000 1.192 127 L HN 0.733 nan 8.230 nan 0.000 0.425 128 T N 6.707 121.209 114.554 -0.087 0.000 2.779 128 T HA 0.602 4.952 4.350 -0.001 0.000 0.280 128 T C -0.429 174.198 174.700 -0.122 0.000 0.987 128 T CA -0.275 61.755 62.100 -0.116 0.000 0.966 128 T CB 0.891 69.694 68.868 -0.109 0.000 0.933 128 T HN 0.322 nan 8.240 nan 0.000 0.442 129 I N 3.701 124.154 120.570 -0.194 0.000 2.418 129 I HA 0.413 4.582 4.170 -0.001 0.000 0.287 129 I C -0.689 175.294 176.117 -0.222 0.000 1.008 129 I CA -1.044 60.189 61.300 -0.112 0.000 1.104 129 I CB 1.323 39.253 38.000 -0.115 0.000 1.264 129 I HN 0.567 nan 8.210 nan 0.000 0.438 130 F N 5.774 125.749 119.950 0.042 0.000 2.404 130 F HA 0.387 4.914 4.527 -0.001 0.000 0.345 130 F C 0.482 176.281 175.800 -0.002 0.000 1.110 130 F CA -0.454 57.561 58.000 0.024 0.000 1.130 130 F CB 0.893 39.933 39.000 0.067 0.000 1.129 130 F HN 0.142 nan 8.300 nan 0.000 0.500 131 L N 5.515 126.745 121.223 0.012 0.000 2.261 131 L HA 0.576 4.915 4.340 -0.001 0.000 0.289 131 L C -0.481 176.416 176.870 0.045 0.000 1.059 131 L CA -0.853 53.950 54.840 -0.060 0.000 0.816 131 L CB 0.516 42.348 42.059 -0.379 0.000 1.191 131 L HN 0.422 nan 8.230 nan 0.000 0.431 132 V N 0.583 120.568 119.914 0.117 0.000 2.789 132 V HA 0.733 4.853 4.120 -0.001 0.000 0.311 132 V C -0.771 175.371 176.094 0.080 0.000 1.073 132 V CA -0.644 61.714 62.300 0.096 0.000 0.921 132 V CB 1.947 33.817 31.823 0.078 0.000 1.009 132 V HN 0.826 nan 8.190 nan 0.000 0.426 133 N N 1.735 120.465 118.700 0.049 0.000 2.701 133 N HA 0.551 5.290 4.740 -0.001 0.000 0.290 133 N C -1.224 174.299 175.510 0.021 0.000 1.338 133 N CA -0.801 52.276 53.050 0.045 0.000 0.799 133 N CB 1.706 40.221 38.487 0.048 0.000 1.491 133 N HN 0.706 nan 8.380 nan 0.000 0.540 134 N N -0.497 118.215 118.700 0.020 0.000 2.675 134 N HA 0.406 5.146 4.740 -0.001 0.000 0.254 134 N C -3.034 172.484 175.510 0.013 0.000 1.224 134 N CA -1.108 51.946 53.050 0.006 0.000 0.777 134 N CB 1.198 39.683 38.487 -0.004 0.000 1.256 134 N HN 0.387 nan 8.380 nan 0.000 0.531 135 P HA 0.166 nan 4.420 nan 0.000 0.266 135 P C 0.948 178.255 177.300 0.012 0.000 1.195 135 P CA 0.816 63.926 63.100 0.017 0.000 0.768 135 P CB 0.706 32.416 31.700 0.017 0.000 0.838 136 G N 1.467 110.276 108.800 0.014 0.000 5.431 136 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.322 136 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.322 136 G C 0.647 175.552 174.900 0.009 0.000 1.370 136 G CA 0.498 45.604 45.100 0.010 0.000 0.963 136 G HN 0.837 nan 8.290 nan 0.000 0.797 137 K N 1.967 122.370 120.400 0.005 0.000 2.062 137 K HA 0.604 4.923 4.320 -0.001 0.000 0.251 137 K C 0.511 177.117 176.600 0.010 0.000 1.113 137 K CA 1.911 58.200 56.287 0.003 0.000 1.096 137 K CB -1.456 31.040 32.500 -0.006 0.000 1.099 137 K HN 2.055 nan 8.250 nan 0.000 0.350 138 E N 2.569 122.778 120.200 0.014 0.000 2.465 138 E HA 0.174 4.524 4.350 -0.001 0.000 0.260 138 E C 0.562 177.176 176.600 0.023 0.000 0.980 138 E CA 0.025 56.437 56.400 0.021 0.000 0.927 138 E CB -0.400 29.312 29.700 0.020 0.000 0.934 138 E HN 0.740 nan 8.360 nan 0.000 0.459 139 N N 0.405 119.125 118.700 0.033 0.000 2.678 139 N HA -0.137 4.603 4.740 -0.001 0.000 0.249 139 N C 0.632 176.159 175.510 0.029 0.000 1.119 139 N CA 1.273 54.347 53.050 0.041 0.000 0.718 139 N CB -1.689 36.822 38.487 0.041 0.000 1.060 139 N HN 1.056 nan 8.380 nan 0.000 0.552 140 G N 0.276 109.086 108.800 0.016 0.000 2.684 140 G HA2 0.344 4.303 3.960 -0.001 0.000 0.255 140 G HA3 0.344 4.303 3.960 -0.001 0.000 0.255 140 G C -2.100 172.791 174.900 -0.015 0.000 1.219 140 G CA -0.656 44.442 45.100 -0.003 0.000 0.901 140 G HN 0.089 nan 8.290 nan 0.000 0.548 141 P HA 0.107 nan 4.420 nan 0.000 0.269 141 P C -0.054 177.182 177.300 -0.107 0.000 1.215 141 P CA -0.256 62.797 63.100 -0.078 0.000 0.780 141 P CB 0.890 32.530 31.700 -0.099 0.000 0.898 142 V N 3.118 122.929 119.914 -0.172 0.000 2.555 142 V HA 0.161 4.281 4.120 -0.001 0.000 0.286 142 V C 0.799 176.764 176.094 -0.215 0.000 1.044 142 V CA 0.473 62.624 62.300 -0.248 0.000 1.026 142 V CB -0.016 31.516 31.823 -0.485 0.000 0.981 142 V HN 0.561 nan 8.190 nan 0.000 0.480 143 K N 5.010 125.300 120.400 -0.184 0.000 2.482 143 K HA 0.556 4.876 4.320 -0.001 0.000 0.251 143 K C -1.611 174.878 176.600 -0.185 0.000 0.936 143 K CA -0.720 55.460 56.287 -0.178 0.000 0.791 143 K CB 1.545 33.967 32.500 -0.130 0.000 1.213 143 K HN 0.468 nan 8.250 nan 0.000 0.428 144 I N 3.229 123.654 120.570 -0.243 0.000 2.377 144 I HA 0.184 4.353 4.170 -0.001 0.000 0.293 144 I C 0.635 176.620 176.117 -0.220 0.000 0.987 144 I CA -0.285 60.831 61.300 -0.307 0.000 1.185 144 I CB 1.624 39.277 38.000 -0.579 0.000 1.341 144 I HN 0.703 nan 8.210 nan 0.000 0.455 145 S N 2.721 118.336 115.700 -0.141 0.000 2.475 145 S HA 0.055 4.525 4.470 -0.001 0.000 0.224 145 S C 0.921 175.482 174.600 -0.064 0.000 1.042 145 S CA -0.078 58.071 58.200 -0.085 0.000 0.935 145 S CB 0.195 63.371 63.200 -0.041 0.000 0.801 145 S HN 0.690 nan 8.310 nan 0.000 0.509 146 S N 2.402 118.083 115.700 -0.032 0.000 2.558 146 S HA 0.068 4.538 4.470 -0.001 0.000 0.293 146 S C 0.133 174.723 174.600 -0.016 0.000 1.292 146 S CA 0.213 58.424 58.200 0.017 0.000 1.063 146 S CB 0.328 63.613 63.200 0.143 0.000 0.831 146 S HN 0.288 nan 8.310 nan 0.000 0.499 147 K N 1.929 122.318 120.400 -0.017 0.000 2.270 147 K HA 0.367 4.686 4.320 -0.001 0.000 0.276 147 K C -0.176 176.414 176.600 -0.018 0.000 1.023 147 K CA -0.423 55.851 56.287 -0.022 0.000 0.955 147 K CB 0.457 32.945 32.500 -0.021 0.000 0.975 147 K HN 0.487 nan 8.250 nan 0.000 0.471 148 V N -0.922 118.989 119.914 -0.005 0.000 3.001 148 V HA 0.477 4.597 4.120 -0.001 0.000 0.314 148 V C 0.045 176.139 176.094 -0.000 0.000 1.099 148 V CA -0.415 61.888 62.300 0.004 0.000 0.989 148 V CB 1.401 33.265 31.823 0.068 0.000 1.040 148 V HN 0.805 nan 8.190 nan 0.000 0.434 149 N N 0.154 118.850 118.700 -0.005 0.000 2.327 149 N HA 0.394 5.133 4.740 -0.001 0.000 0.231 149 N C -0.224 175.292 175.510 0.010 0.000 1.130 149 N CA 0.412 53.460 53.050 -0.003 0.000 0.845 149 N CB -0.141 38.339 38.487 -0.012 0.000 1.073 149 N HN 1.033 nan 8.380 nan 0.000 0.496 150 D N -2.335 118.078 120.400 0.021 0.000 2.936 150 D HA 0.502 5.142 4.640 -0.001 0.000 0.238 150 D C 1.085 177.407 176.300 0.036 0.000 1.248 150 D CA -0.063 53.955 54.000 0.030 0.000 0.903 150 D CB 1.598 42.420 40.800 0.037 0.000 1.544 150 D HN 0.071 nan 8.370 nan 0.000 0.543 151 K N 1.913 122.333 120.400 0.033 0.000 2.103 151 K HA -0.111 4.208 4.320 -0.001 0.000 0.204 151 K C 1.666 178.293 176.600 0.045 0.000 1.052 151 K CA 1.329 57.635 56.287 0.032 0.000 0.945 151 K CB -0.626 31.889 32.500 0.025 0.000 0.722 151 K HN 0.534 nan 8.250 nan 0.000 0.443 152 Q N 0.327 120.161 119.800 0.057 0.000 2.050 152 Q HA -0.070 4.270 4.340 -0.001 0.000 0.202 152 Q C 2.316 178.373 176.000 0.094 0.000 0.980 152 Q CA 1.664 57.511 55.803 0.073 0.000 0.840 152 Q CB -0.712 28.074 28.738 0.081 0.000 0.898 152 Q HN 0.408 nan 8.270 nan 0.000 0.424 153 V N 1.038 121.006 119.914 0.089 0.000 2.427 153 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 153 V C 2.392 178.572 176.094 0.142 0.000 1.051 153 V CA 1.708 64.089 62.300 0.134 0.000 1.048 153 V CB -0.736 31.154 31.823 0.112 0.000 0.666 153 V HN 0.258 nan 8.190 nan 0.000 0.456 154 S N -0.220 115.526 115.700 0.076 0.000 2.374 154 S HA -0.298 4.172 4.470 -0.001 0.000 0.227 154 S C 2.043 176.654 174.600 0.018 0.000 1.037 154 S CA 2.042 60.260 58.200 0.030 0.000 1.024 154 S CB -0.307 62.900 63.200 0.011 0.000 0.861 154 S HN 0.717 nan 8.310 nan 0.000 0.456 155 E N 0.898 121.125 120.200 0.044 0.000 2.051 155 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 155 E C 1.706 178.324 176.600 0.031 0.000 0.991 155 E CA 1.154 57.570 56.400 0.028 0.000 0.799 155 E CB -0.480 29.246 29.700 0.043 0.000 0.748 155 E HN 0.474 nan 8.360 nan 0.000 0.449 156 F N 0.571 120.488 119.950 -0.055 0.000 2.161 156 F HA -0.098 4.429 4.527 -0.001 0.000 0.300 156 F C 1.562 177.302 175.800 -0.099 0.000 1.089 156 F CA 1.372 59.324 58.000 -0.081 0.000 1.282 156 F CB -0.047 38.917 39.000 -0.060 0.000 1.010 156 F HN 0.058 nan 8.300 nan 0.000 0.485 157 L N 0.922 122.050 121.223 -0.157 0.000 2.591 157 L HA 0.004 4.343 4.340 -0.001 0.000 0.228 157 L C 1.074 177.775 176.870 -0.282 0.000 1.133 157 L CA -0.126 54.538 54.840 -0.294 0.000 0.880 157 L CB -0.858 41.083 42.059 -0.196 0.000 1.033 157 L HN 0.059 nan 8.230 nan 0.000 0.450 158 K N -0.474 119.791 120.400 -0.225 0.000 2.440 158 K HA -0.063 4.257 4.320 -0.001 0.000 0.270 158 K C -0.001 176.463 176.600 -0.227 0.000 0.980 158 K CA -0.195 55.978 56.287 -0.189 0.000 0.953 158 K CB 0.806 33.222 32.500 -0.140 0.000 0.925 158 K HN -0.148 nan 8.250 nan 0.000 0.497 159 D N 1.528 121.816 120.400 -0.187 0.000 2.149 159 D HA -0.144 4.496 4.640 -0.001 0.000 0.198 159 D C 1.811 177.986 176.300 -0.209 0.000 0.990 159 D CA 1.340 55.225 54.000 -0.191 0.000 0.839 159 D CB -0.080 40.632 40.800 -0.145 0.000 0.948 159 D HN 0.639 nan 8.370 nan 0.000 0.460 160 E N 0.206 120.293 120.200 -0.189 0.000 2.077 160 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 160 E C 1.865 178.311 176.600 -0.257 0.000 0.989 160 E CA 1.103 57.390 56.400 -0.189 0.000 0.800 160 E CB -0.568 29.044 29.700 -0.147 0.000 0.746 160 E HN 0.360 nan 8.360 nan 0.000 0.452 161 N N -0.092 118.427 118.700 -0.300 0.000 2.171 161 N HA -0.080 4.659 4.740 -0.001 0.000 0.184 161 N C 1.653 176.818 175.510 -0.574 0.000 1.021 161 N CA 1.393 54.191 53.050 -0.419 0.000 0.854 161 N CB -0.184 38.041 38.487 -0.436 0.000 0.994 161 N HN 0.151 nan 8.380 nan 0.000 0.426 162 M N 0.876 120.197 119.600 -0.464 0.000 2.394 162 M HA -0.054 4.426 4.480 -0.001 0.000 0.264 162 M C 1.513 177.567 176.300 -0.410 0.000 1.073 162 M CA 0.892 55.953 55.300 -0.399 0.000 1.111 162 M CB -0.938 31.470 32.600 -0.321 0.000 1.401 162 M HN 0.444 nan 8.290 nan 0.000 0.448 163 E N 0.348 120.326 120.200 -0.369 0.000 2.427 163 E HA -0.128 4.221 4.350 -0.001 0.000 0.196 163 E C 1.351 177.754 176.600 -0.329 0.000 1.028 163 E CA 0.557 56.787 56.400 -0.284 0.000 0.864 163 E CB -0.309 29.266 29.700 -0.208 0.000 0.813 163 E HN 0.453 nan 8.360 nan 0.000 0.514 164 K N 0.289 120.361 120.400 -0.546 0.000 2.360 164 K HA -0.008 4.311 4.320 -0.001 0.000 0.201 164 K C 0.025 176.341 176.600 -0.475 0.000 1.046 164 K CA 0.717 56.649 56.287 -0.591 0.000 0.945 164 K CB -0.099 31.918 32.500 -0.805 0.000 0.750 164 K HN 0.148 nan 8.250 nan 0.000 0.464 165 F N 0.778 120.681 119.950 -0.078 0.000 2.541 165 F HA 0.234 4.761 4.527 -0.001 0.000 0.331 165 F C 0.271 176.017 175.800 -0.089 0.000 1.057 165 F CA -1.544 56.437 58.000 -0.032 0.000 0.975 165 F CB 1.230 40.193 39.000 -0.061 0.000 1.246 165 F HN -0.037 nan 8.300 nan 0.000 0.484 166 N N -1.746 117.078 118.700 0.207 0.000 2.380 166 N HA 0.443 5.183 4.740 -0.001 0.000 0.290 166 N C -0.354 175.258 175.510 0.170 0.000 1.236 166 N CA -0.943 52.171 53.050 0.107 0.000 0.780 166 N CB 1.872 40.418 38.487 0.099 0.000 1.438 166 N HN 0.435 nan 8.380 nan 0.000 0.491 167 V N -3.263 116.715 119.914 0.108 0.000 3.646 167 V HA 0.129 4.249 4.120 -0.001 0.000 0.277 167 V C 0.756 176.940 176.094 0.149 0.000 1.274 167 V CA -0.229 62.162 62.300 0.151 0.000 1.164 167 V CB -1.200 30.669 31.823 0.078 0.000 0.926 167 V HN 0.605 nan 8.190 nan 0.000 0.442 168 K N 1.311 121.790 120.400 0.132 0.000 2.550 168 K HA 0.055 4.375 4.320 -0.001 0.000 0.280 168 K C -0.047 176.609 176.600 0.094 0.000 0.987 168 K CA -0.112 56.233 56.287 0.097 0.000 1.048 168 K CB 0.066 32.618 32.500 0.087 0.000 0.879 168 K HN 0.698 nan 8.250 nan 0.000 0.491 169 L N 4.957 126.224 121.223 0.073 0.000 2.628 169 L HA 0.271 4.610 4.340 -0.001 0.000 0.274 169 L C 1.492 178.392 176.870 0.049 0.000 1.209 169 L CA 2.296 57.175 54.840 0.065 0.000 0.930 169 L CB -0.134 41.962 42.059 0.060 0.000 1.183 169 L HN 1.063 nan 8.230 nan 0.000 0.492 170 G N 2.003 110.823 108.800 0.034 0.000 2.195 170 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.246 170 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.246 170 G C 0.527 175.408 174.900 -0.030 0.000 0.984 170 G CA 0.233 45.333 45.100 0.001 0.000 0.633 170 G HN 0.784 nan 8.290 nan 0.000 0.525 171 T N 1.710 116.261 114.554 -0.004 0.000 2.884 171 T HA 0.552 4.902 4.350 -0.001 0.000 0.298 171 T C 0.469 175.045 174.700 -0.206 0.000 0.998 171 T CA 0.831 62.919 62.100 -0.019 0.000 1.124 171 T CB 1.379 70.306 68.868 0.099 0.000 0.931 171 T HN 1.382 nan 8.240 nan 0.000 0.531 172 S N 2.709 118.240 115.700 -0.281 0.000 2.588 172 S HA 0.815 5.285 4.470 -0.001 0.000 0.275 172 S C -1.569 172.788 174.600 -0.406 0.000 1.130 172 S CA -1.125 56.723 58.200 -0.586 0.000 0.855 172 S CB 2.043 65.006 63.200 -0.395 0.000 1.116 172 S HN 0.373 nan 8.310 nan 0.000 0.472 173 K N 1.816 121.930 120.400 -0.477 0.000 2.502 173 K HA 0.530 4.849 4.320 -0.001 0.000 0.257 173 K C -1.400 175.251 176.600 0.086 0.000 0.938 173 K CA -0.468 55.733 56.287 -0.145 0.000 0.819 173 K CB 1.750 34.093 32.500 -0.263 0.000 1.333 173 K HN 1.047 nan 8.250 nan 0.000 0.434 174 H N -0.119 118.907 119.070 -0.072 0.000 3.046 174 H HA 0.581 5.137 4.556 -0.001 0.000 0.363 174 H C -1.514 173.763 175.328 -0.085 0.000 1.203 174 H CA -0.723 55.347 56.048 0.037 0.000 1.169 174 H CB 0.870 30.574 29.762 -0.096 0.000 1.851 174 H HN 0.324 nan 8.280 nan 0.000 0.546 175 F N 1.312 121.111 119.950 -0.251 0.000 2.556 175 F HA 0.363 4.890 4.527 -0.001 0.000 0.314 175 F C -0.735 174.837 175.800 -0.379 0.000 1.106 175 F CA -0.780 57.054 58.000 -0.276 0.000 0.911 175 F CB 1.556 40.373 39.000 -0.305 0.000 1.190 175 F HN 0.404 nan 8.300 nan 0.000 0.448 176 Y N 4.150 124.379 120.300 -0.118 0.000 2.301 176 Y HA 0.655 5.205 4.550 -0.001 0.000 0.325 176 Y C 0.501 176.304 175.900 -0.161 0.000 1.203 176 Y CA -0.513 57.492 58.100 -0.160 0.000 1.255 176 Y CB 1.131 39.485 38.460 -0.177 0.000 1.232 176 Y HN 0.528 nan 8.280 nan 0.000 0.501 177 M N 0.802 120.324 119.600 -0.130 0.000 2.773 177 M HA 0.552 5.032 4.480 -0.001 0.000 0.270 177 M C -2.209 173.918 176.300 -0.289 0.000 1.238 177 M CA -0.870 54.359 55.300 -0.119 0.000 0.832 177 M CB 2.013 34.554 32.600 -0.098 0.000 1.672 177 M HN 0.325 nan 8.290 nan 0.000 0.480 178 F N 2.632 122.604 119.950 0.036 0.000 2.408 178 F HA 0.413 4.939 4.527 -0.001 0.000 0.344 178 F C 0.697 176.511 175.800 0.023 0.000 1.112 178 F CA -0.140 57.880 58.000 0.034 0.000 1.096 178 F CB 1.101 40.122 39.000 0.035 0.000 1.129 178 F HN 0.753 nan 8.300 nan 0.000 0.486 179 N N 0.989 119.783 118.700 0.158 0.000 2.328 179 N HA 0.014 4.753 4.740 -0.001 0.000 0.277 179 N C 0.488 176.068 175.510 0.116 0.000 1.286 179 N CA -0.279 52.833 53.050 0.104 0.000 0.949 179 N CB 0.186 38.712 38.487 0.064 0.000 1.136 179 N HN 0.433 nan 8.380 nan 0.000 0.550 180 D N -1.217 119.229 120.400 0.077 0.000 2.265 180 D HA -0.119 4.520 4.640 -0.001 0.000 0.208 180 D C 0.257 176.593 176.300 0.061 0.000 0.977 180 D CA 1.070 55.107 54.000 0.062 0.000 0.871 180 D CB -0.281 40.545 40.800 0.043 0.000 0.925 180 D HN 0.529 nan 8.370 nan 0.000 0.485 181 N N -0.013 118.731 118.700 0.073 0.000 2.230 181 N HA -0.026 4.713 4.740 -0.001 0.000 0.202 181 N C -0.113 175.451 175.510 0.090 0.000 1.119 181 N CA 0.029 53.118 53.050 0.066 0.000 0.851 181 N CB 0.971 39.492 38.487 0.057 0.000 0.990 181 N HN -0.111 nan 8.380 nan 0.000 0.497 182 K N -0.140 120.341 120.400 0.136 0.000 3.230 182 K HA -0.163 4.157 4.320 -0.001 0.000 0.285 182 K C -0.605 176.214 176.600 0.365 0.000 1.196 182 K CA 0.579 56.974 56.287 0.180 0.000 0.838 182 K CB -2.759 29.739 32.500 -0.003 0.000 1.262 182 K HN 0.625 nan 8.250 nan 0.000 0.492 183 N N 0.133 119.025 118.700 0.320 0.000 2.456 183 N HA 0.351 5.091 4.740 -0.001 0.000 0.288 183 N C -0.298 175.305 175.510 0.155 0.000 1.059 183 N CA -0.290 52.919 53.050 0.266 0.000 0.946 183 N CB 1.682 40.246 38.487 0.128 0.000 1.150 183 N HN 0.215 nan 8.380 nan 0.000 0.479 184 S N 1.475 117.164 115.700 -0.017 0.000 2.516 184 S HA 0.281 4.751 4.470 -0.001 0.000 0.282 184 S C -0.093 174.411 174.600 -0.161 0.000 1.286 184 S CA -0.668 57.305 58.200 -0.378 0.000 1.066 184 S CB -0.391 62.642 63.200 -0.277 0.000 0.884 184 S HN 0.358 nan 8.310 nan 0.000 0.491 185 V N 2.045 121.841 119.914 -0.196 0.000 3.158 185 V HA 1.058 5.177 4.120 -0.001 0.000 0.311 185 V C -0.316 175.617 176.094 -0.268 0.000 1.181 185 V CA -0.885 61.325 62.300 -0.150 0.000 1.054 185 V CB 1.334 33.098 31.823 -0.098 0.000 1.085 185 V HN 1.055 nan 8.190 nan 0.000 0.446 186 A N 0.794 123.417 122.820 -0.329 0.000 2.475 186 A HA 0.946 5.266 4.320 -0.001 0.000 0.301 186 A C -1.093 176.343 177.584 -0.247 0.000 1.059 186 A CA -0.655 51.091 52.037 -0.485 0.000 0.710 186 A CB 2.025 20.451 19.000 -0.957 0.000 1.288 186 A HN 1.589 nan 8.150 nan 0.000 0.408 187 V N 0.667 120.463 119.914 -0.196 0.000 2.760 187 V HA 0.919 5.039 4.120 -0.001 0.000 0.309 187 V C 0.499 176.711 176.094 0.197 0.000 1.077 187 V CA 0.267 62.569 62.300 0.002 0.000 0.910 187 V CB 1.614 33.441 31.823 0.008 0.000 1.008 187 V HN 1.711 nan 8.190 nan 0.000 0.424 188 G N 2.163 111.165 108.800 0.337 0.000 2.570 188 G HA2 0.742 4.701 3.960 -0.001 0.000 0.310 188 G HA3 0.742 4.701 3.960 -0.001 0.000 0.310 188 G C -1.911 173.251 174.900 0.436 0.000 1.266 188 G CA -0.185 45.160 45.100 0.410 0.000 0.825 188 G HN 1.341 nan 8.290 nan 0.000 0.483 189 Y N -1.912 118.484 120.300 0.160 0.000 2.609 189 Y HA 0.766 5.316 4.550 -0.001 0.000 0.336 189 Y C -1.508 174.418 175.900 0.043 0.000 1.129 189 Y CA -1.534 56.646 58.100 0.133 0.000 1.040 189 Y CB 1.429 39.972 38.460 0.139 0.000 1.310 189 Y HN 0.551 nan 8.280 nan 0.000 0.460 190 V N 2.623 122.455 119.914 -0.136 0.000 2.495 190 V HA 0.711 4.830 4.120 -0.001 0.000 0.298 190 V C 0.546 176.693 176.094 0.088 0.000 1.031 190 V CA -0.399 61.768 62.300 -0.222 0.000 0.871 190 V CB 1.450 33.194 31.823 -0.132 0.000 0.988 190 V HN 1.155 nan 8.190 nan 0.000 0.432 191 G N 2.152 111.030 108.800 0.131 0.000 2.398 191 G HA2 0.264 4.224 3.960 -0.001 0.000 0.246 191 G HA3 0.264 4.224 3.960 -0.001 0.000 0.246 191 G C 0.400 175.374 174.900 0.125 0.000 1.289 191 G CA -0.128 45.130 45.100 0.263 0.000 0.869 191 G HN 0.884 nan 8.290 nan 0.000 0.543 192 C N 2.348 121.715 119.300 0.111 0.000 2.760 192 C HA 0.637 5.096 4.460 -0.001 0.000 0.293 192 C C 1.609 176.642 174.990 0.072 0.000 1.383 192 C CA 0.043 59.106 59.018 0.075 0.000 1.771 192 C CB -1.544 26.229 27.740 0.056 0.000 2.353 192 C HN 1.409 nan 8.230 nan 0.000 0.578 193 G N 2.008 110.854 108.800 0.077 0.000 2.598 193 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.244 193 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.244 193 G C 0.358 175.290 174.900 0.053 0.000 1.302 193 G CA 0.234 45.373 45.100 0.064 0.000 0.903 193 G HN 0.928 nan 8.290 nan 0.000 0.575 194 S N -1.473 114.254 115.700 0.045 0.000 2.855 194 S HA 0.549 5.019 4.470 -0.001 0.000 0.249 194 S C -0.132 174.489 174.600 0.036 0.000 1.033 194 S CA 0.438 58.660 58.200 0.037 0.000 1.038 194 S CB 0.994 64.211 63.200 0.029 0.000 0.960 194 S HN 1.201 nan 8.310 nan 0.000 0.548 195 V N 2.145 122.084 119.914 0.043 0.000 2.417 195 V HA 0.625 4.745 4.120 -0.001 0.000 0.291 195 V C 1.298 177.422 176.094 0.049 0.000 1.024 195 V CA -0.292 62.033 62.300 0.043 0.000 0.861 195 V CB 1.130 32.979 31.823 0.044 0.000 0.985 195 V HN 0.439 nan 8.190 nan 0.000 0.436 196 A N 3.427 126.275 122.820 0.046 0.000 1.972 196 A HA -0.052 4.268 4.320 -0.001 0.000 0.219 196 A C 0.737 178.357 177.584 0.060 0.000 1.169 196 A CA 1.061 53.128 52.037 0.051 0.000 0.635 196 A CB -0.231 18.796 19.000 0.045 0.000 0.810 196 A HN 0.787 nan 8.150 nan 0.000 0.446 197 D N 0.736 121.171 120.400 0.058 0.000 2.347 197 D HA 0.439 5.079 4.640 -0.001 0.000 0.235 197 D C -0.743 175.599 176.300 0.069 0.000 1.149 197 D CA -0.234 53.805 54.000 0.064 0.000 0.850 197 D CB 0.941 41.775 40.800 0.057 0.000 1.061 197 D HN -0.064 nan 8.370 nan 0.000 0.487 198 L N 2.253 123.526 121.223 0.083 0.000 2.367 198 L HA 0.183 4.522 4.340 -0.001 0.000 0.275 198 L C 1.176 178.093 176.870 0.078 0.000 1.129 198 L CA -0.268 54.626 54.840 0.089 0.000 0.839 198 L CB 0.446 42.574 42.059 0.116 0.000 1.133 198 L HN 0.385 nan 8.230 nan 0.000 0.453 199 S N 2.441 118.183 115.700 0.070 0.000 2.624 199 S HA 0.171 4.641 4.470 -0.001 0.000 0.263 199 S C 1.107 175.726 174.600 0.031 0.000 1.287 199 S CA -0.054 58.173 58.200 0.046 0.000 0.990 199 S CB 0.981 64.221 63.200 0.066 0.000 0.950 199 S HN 0.602 nan 8.310 nan 0.000 0.561 200 E N 1.642 121.800 120.200 -0.069 0.000 2.110 200 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 200 E C 1.951 178.619 176.600 0.112 0.000 0.988 200 E CA 1.696 57.988 56.400 -0.179 0.000 0.804 200 E CB -1.411 27.885 29.700 -0.673 0.000 0.745 200 E HN 0.740 nan 8.360 nan 0.000 0.458 201 A N 1.578 124.465 122.820 0.111 0.000 1.883 201 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 201 A C 1.933 179.607 177.584 0.148 0.000 1.186 201 A CA 2.002 54.130 52.037 0.151 0.000 0.624 201 A CB -0.836 18.243 19.000 0.132 0.000 0.822 201 A HN 0.272 nan 8.150 nan 0.000 0.444 202 D N -0.917 119.559 120.400 0.127 0.000 2.104 202 D HA -0.174 4.466 4.640 -0.001 0.000 0.194 202 D C 1.832 178.223 176.300 0.152 0.000 0.994 202 D CA 1.861 55.932 54.000 0.119 0.000 0.830 202 D CB -0.425 40.437 40.800 0.103 0.000 0.959 202 D HN 0.413 nan 8.370 nan 0.000 0.452 203 M N 1.188 120.914 119.600 0.211 0.000 2.159 203 M HA -0.152 4.328 4.480 -0.001 0.000 0.263 203 M C 2.025 178.484 176.300 0.265 0.000 1.063 203 M CA 1.347 56.821 55.300 0.290 0.000 1.110 203 M CB -0.134 32.727 32.600 0.435 0.000 1.374 203 M HN -0.262 nan 8.290 nan 0.000 0.411 204 K N -0.023 120.544 120.400 0.279 0.000 2.063 204 K HA -0.073 4.247 4.320 -0.001 0.000 0.208 204 K C 2.101 178.756 176.600 0.091 0.000 1.048 204 K CA 1.881 58.270 56.287 0.170 0.000 0.928 204 K CB -0.687 31.933 32.500 0.201 0.000 0.713 204 K HN 0.624 nan 8.250 nan 0.000 0.442 205 R N 0.070 120.627 120.500 0.096 0.000 2.096 205 R HA -0.030 4.310 4.340 -0.001 0.000 0.235 205 R C 2.395 178.716 176.300 0.034 0.000 1.127 205 R CA 1.507 57.641 56.100 0.058 0.000 0.968 205 R CB -0.895 29.441 30.300 0.061 0.000 0.861 205 R HN 0.168 nan 8.270 nan 0.000 0.440 206 V N 1.079 121.028 119.914 0.057 0.000 2.255 206 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 206 V C 2.512 178.613 176.094 0.013 0.000 1.051 206 V CA 1.733 64.058 62.300 0.041 0.000 1.018 206 V CB -0.414 31.457 31.823 0.080 0.000 0.641 206 V HN 0.096 nan 8.190 nan 0.000 0.445 207 V N -0.633 119.290 119.914 0.015 0.000 2.343 207 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 207 V C 2.391 178.407 176.094 -0.130 0.000 1.051 207 V CA 1.663 63.902 62.300 -0.103 0.000 1.036 207 V CB -0.612 31.086 31.823 -0.209 0.000 0.654 207 V HN 0.379 nan 8.190 nan 0.000 0.451 208 L N 0.105 121.282 121.223 -0.077 0.000 2.042 208 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 208 L C 2.731 179.543 176.870 -0.096 0.000 1.076 208 L CA 2.248 57.044 54.840 -0.074 0.000 0.749 208 L CB -1.179 40.865 42.059 -0.025 0.000 0.893 208 L HN 0.415 nan 8.230 nan 0.000 0.432 209 S N -1.074 114.574 115.700 -0.086 0.000 2.368 209 S HA -0.172 4.298 4.470 -0.001 0.000 0.225 209 S C 2.042 176.543 174.600 -0.166 0.000 1.030 209 S CA 1.241 59.375 58.200 -0.109 0.000 0.999 209 S CB -0.322 62.821 63.200 -0.096 0.000 0.844 209 S HN 0.297 nan 8.310 nan 0.000 0.459 210 L N 1.759 122.877 121.223 -0.174 0.000 2.012 210 L HA -0.012 4.328 4.340 -0.001 0.000 0.210 210 L C 2.352 179.037 176.870 -0.309 0.000 1.073 210 L CA 1.733 56.435 54.840 -0.229 0.000 0.748 210 L CB -0.838 41.111 42.059 -0.185 0.000 0.891 210 L HN 0.233 nan 8.230 nan 0.000 0.431 211 V N -0.806 118.917 119.914 -0.317 0.000 2.407 211 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 211 V C 2.463 178.310 176.094 -0.411 0.000 1.055 211 V CA 2.132 64.173 62.300 -0.432 0.000 1.049 211 V CB -1.084 30.520 31.823 -0.365 0.000 0.662 211 V HN 0.556 nan 8.190 nan 0.000 0.455 212 T N 0.061 114.480 114.554 -0.226 0.000 2.699 212 T HA -0.267 4.083 4.350 -0.001 0.000 0.268 212 T C 1.861 176.485 174.700 -0.128 0.000 1.036 212 T CA 2.042 64.072 62.100 -0.116 0.000 1.147 212 T CB -0.307 68.518 68.868 -0.072 0.000 0.862 212 T HN 0.372 nan 8.240 nan 0.000 0.446 213 M N 0.216 119.680 119.600 -0.226 0.000 2.132 213 M HA 0.026 4.506 4.480 -0.001 0.000 0.263 213 M C 2.251 178.411 176.300 -0.234 0.000 1.065 213 M CA 1.461 56.578 55.300 -0.304 0.000 1.122 213 M CB -0.543 31.719 32.600 -0.563 0.000 1.365 213 M HN 0.182 nan 8.290 nan 0.000 0.411 214 L N -0.924 120.122 121.223 -0.295 0.000 2.093 214 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 214 L C 2.315 179.161 176.870 -0.040 0.000 1.085 214 L CA 0.873 55.550 54.840 -0.271 0.000 0.755 214 L CB -0.802 40.889 42.059 -0.613 0.000 0.904 214 L HN 0.352 nan 8.230 nan 0.000 0.435 215 H N -0.454 118.592 119.070 -0.039 0.000 2.559 215 H HA -0.028 4.527 4.556 -0.001 0.000 0.273 215 H C 1.280 176.585 175.328 -0.039 0.000 1.000 215 H CA 1.124 57.154 56.048 -0.030 0.000 1.195 215 H CB -0.270 29.473 29.762 -0.031 0.000 1.368 215 H HN 0.551 nan 8.280 nan 0.000 0.592 216 D N -0.446 120.001 120.400 0.079 0.000 2.527 216 D HA 0.081 4.721 4.640 -0.001 0.000 0.224 216 D C 0.680 177.028 176.300 0.079 0.000 1.217 216 D CA -0.166 53.872 54.000 0.064 0.000 0.819 216 D CB 0.040 40.882 40.800 0.070 0.000 1.061 216 D HN 0.371 nan 8.370 nan 0.000 0.515 217 N N -0.511 118.226 118.700 0.063 0.000 2.604 217 N HA 0.493 5.233 4.740 -0.001 0.000 0.297 217 N C 0.447 176.001 175.510 0.072 0.000 1.266 217 N CA -0.201 52.905 53.050 0.093 0.000 0.961 217 N CB 1.542 40.051 38.487 0.035 0.000 1.166 217 N HN -0.046 nan 8.380 nan 0.000 0.601 218 K N -0.707 119.747 120.400 0.091 0.000 2.596 218 K HA 0.222 4.542 4.320 -0.001 0.000 0.202 218 K C -0.603 176.045 176.600 0.080 0.000 1.638 218 K CA -0.129 56.199 56.287 0.069 0.000 1.022 218 K CB 0.346 32.877 32.500 0.053 0.000 1.382 218 K HN 0.383 nan 8.250 nan 0.000 0.622 219 L N 1.186 122.463 121.223 0.091 0.000 2.461 219 L HA 0.074 4.414 4.340 -0.001 0.000 0.272 219 L C 1.734 178.653 176.870 0.081 0.000 1.197 219 L CA 0.132 55.020 54.840 0.080 0.000 0.836 219 L CB 1.071 43.164 42.059 0.058 0.000 1.105 219 L HN 0.063 nan 8.230 nan 0.000 0.477 220 S N 1.153 116.910 115.700 0.096 0.000 2.423 220 S HA -0.062 4.407 4.470 -0.001 0.000 0.231 220 S C 0.634 175.339 174.600 0.176 0.000 1.014 220 S CA 0.960 59.242 58.200 0.136 0.000 0.965 220 S CB 0.068 63.363 63.200 0.159 0.000 0.785 220 S HN 0.576 nan 8.310 nan 0.000 0.495 221 K N 0.518 120.999 120.400 0.136 0.000 2.371 221 K HA 0.484 4.804 4.320 -0.001 0.000 0.251 221 K C -1.621 175.021 176.600 0.069 0.000 0.934 221 K CA -0.875 55.498 56.287 0.144 0.000 0.798 221 K CB 1.359 33.934 32.500 0.125 0.000 1.204 221 K HN 0.159 nan 8.250 nan 0.000 0.427 222 L N 2.481 123.741 121.223 0.061 0.000 2.317 222 L HA 0.522 4.862 4.340 -0.001 0.000 0.281 222 L C -1.212 175.688 176.870 0.050 0.000 1.024 222 L CA 0.293 55.137 54.840 0.007 0.000 0.810 222 L CB 2.035 44.063 42.059 -0.052 0.000 1.240 222 L HN 0.630 nan 8.230 nan 0.000 0.427 223 T N 4.399 118.970 114.554 0.029 0.000 2.812 223 T HA 0.615 4.965 4.350 -0.001 0.000 0.282 223 T C -0.888 173.817 174.700 0.008 0.000 0.990 223 T CA -0.401 61.745 62.100 0.077 0.000 0.960 223 T CB 1.491 70.427 68.868 0.113 0.000 0.948 223 T HN 0.363 nan 8.240 nan 0.000 0.438 224 V N 3.921 123.878 119.914 0.072 0.000 2.384 224 V HA 0.440 4.560 4.120 -0.001 0.000 0.287 224 V C -0.208 175.917 176.094 0.052 0.000 1.020 224 V CA -0.792 61.505 62.300 -0.006 0.000 0.850 224 V CB 1.721 33.580 31.823 0.060 0.000 0.987 224 V HN 0.715 nan 8.190 nan 0.000 0.436 225 V N 5.513 125.337 119.914 -0.150 0.000 2.328 225 V HA 0.406 4.526 4.120 -0.001 0.000 0.278 225 V C -0.423 175.667 176.094 -0.007 0.000 1.021 225 V CA -0.392 61.878 62.300 -0.049 0.000 0.838 225 V CB 1.048 32.617 31.823 -0.422 0.000 0.999 225 V HN 0.671 nan 8.190 nan 0.000 0.447 226 F N 3.464 123.386 119.950 -0.047 0.000 2.423 226 F HA 0.305 4.832 4.527 -0.000 0.000 0.356 226 F C 1.372 177.170 175.800 -0.005 0.000 1.170 226 F CA -0.260 57.697 58.000 -0.072 0.000 1.163 226 F CB 0.451 39.351 39.000 -0.167 0.000 1.318 226 F HN 0.552 nan 8.300 nan 0.000 0.569 227 E N 4.639 124.917 120.200 0.131 0.000 2.311 227 E HA 0.168 4.518 4.350 -0.001 0.000 0.198 227 E C -0.037 176.617 176.600 0.090 0.000 1.115 227 E CA 0.018 56.490 56.400 0.121 0.000 1.140 227 E CB 0.043 29.819 29.700 0.127 0.000 1.204 227 E HN 0.588 nan 8.360 nan 0.000 0.446 228 I N -3.213 117.422 120.570 0.109 0.000 3.145 228 I HA 0.478 4.648 4.170 -0.001 0.000 0.313 228 I C -0.645 175.552 176.117 0.134 0.000 1.122 228 I CA -1.511 59.850 61.300 0.103 0.000 0.987 228 I CB 1.857 39.906 38.000 0.082 0.000 1.236 228 I HN -0.306 nan 8.210 nan 0.000 0.453 229 N N 2.114 120.880 118.700 0.110 0.000 2.444 229 N HA 0.628 5.368 4.740 -0.001 0.000 0.262 229 N C -1.125 174.456 175.510 0.118 0.000 0.974 229 N CA -0.506 52.602 53.050 0.096 0.000 0.933 229 N CB 1.509 40.041 38.487 0.074 0.000 1.137 229 N HN 0.701 nan 8.380 nan 0.000 0.498 230 V N 0.536 120.518 119.914 0.113 0.000 2.823 230 V HA 0.670 4.789 4.120 -0.001 0.000 0.312 230 V C -0.282 175.924 176.094 0.186 0.000 1.072 230 V CA -1.055 61.336 62.300 0.151 0.000 0.937 230 V CB 1.617 33.563 31.823 0.205 0.000 1.013 230 V HN 0.685 nan 8.190 nan 0.000 0.430 231 D N 2.395 122.910 120.400 0.192 0.000 2.433 231 D HA 0.284 4.924 4.640 -0.001 0.000 0.255 231 D C 0.757 177.231 176.300 0.289 0.000 1.226 231 D CA -0.391 53.725 54.000 0.193 0.000 1.015 231 D CB 1.091 41.952 40.800 0.101 0.000 1.091 231 D HN 0.555 nan 8.370 nan 0.000 0.527 232 K N -0.697 119.789 120.400 0.143 0.000 2.057 232 K HA -0.097 4.223 4.320 -0.001 0.000 0.207 232 K C 1.720 178.456 176.600 0.228 0.000 1.049 232 K CA 1.159 57.525 56.287 0.132 0.000 0.931 232 K CB -0.100 32.324 32.500 -0.126 0.000 0.714 232 K HN 0.331 nan 8.250 nan 0.000 0.440 233 N N 0.835 119.621 118.700 0.144 0.000 2.166 233 N HA -0.159 4.581 4.740 -0.001 0.000 0.186 233 N C 1.673 177.306 175.510 0.205 0.000 1.019 233 N CA 0.888 54.022 53.050 0.141 0.000 0.856 233 N CB -0.180 38.356 38.487 0.083 0.000 0.993 233 N HN 0.061 nan 8.380 nan 0.000 0.426 234 L N 0.215 121.569 121.223 0.219 0.000 2.109 234 L HA 0.027 4.367 4.340 -0.001 0.000 0.207 234 L C 1.970 179.067 176.870 0.379 0.000 1.086 234 L CA 1.081 56.084 54.840 0.271 0.000 0.760 234 L CB -0.807 41.377 42.059 0.209 0.000 0.910 234 L HN 0.006 nan 8.230 nan 0.000 0.437 235 F N 0.324 120.399 119.950 0.208 0.000 2.134 235 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 235 F C 2.710 178.634 175.800 0.206 0.000 1.097 235 F CA 1.862 59.944 58.000 0.136 0.000 1.264 235 F CB -0.355 38.658 39.000 0.022 0.000 1.001 235 F HN 0.054 nan 8.300 nan 0.000 0.479 236 R N -0.657 119.892 120.500 0.082 0.000 2.073 236 R HA -0.229 4.110 4.340 -0.001 0.000 0.234 236 R C 2.434 178.729 176.300 -0.009 0.000 1.134 236 R CA 1.954 58.023 56.100 -0.051 0.000 0.952 236 R CB -0.952 29.374 30.300 0.042 0.000 0.850 236 R HN 0.405 nan 8.270 nan 0.000 0.433 237 F N 0.763 120.714 119.950 0.003 0.000 2.091 237 F HA -0.285 4.241 4.527 -0.001 0.000 0.299 237 F C 1.940 177.733 175.800 -0.013 0.000 1.103 237 F CA 1.860 59.873 58.000 0.023 0.000 1.228 237 F CB -0.658 38.383 39.000 0.069 0.000 0.984 237 F HN 0.085 nan 8.300 nan 0.000 0.477 238 F N 0.775 120.689 119.950 -0.061 0.000 2.063 238 F HA -0.293 4.233 4.527 -0.001 0.000 0.298 238 F C 1.997 177.544 175.800 -0.421 0.000 1.109 238 F CA 2.190 60.078 58.000 -0.186 0.000 1.212 238 F CB -0.782 38.229 39.000 0.018 0.000 0.973 238 F HN -0.002 nan 8.300 nan 0.000 0.480 239 L N 0.094 120.988 121.223 -0.547 0.000 2.012 239 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 239 L C 2.483 178.750 176.870 -1.006 0.000 1.073 239 L CA 2.014 56.286 54.840 -0.946 0.000 0.748 239 L CB -0.875 40.732 42.059 -0.753 0.000 0.891 239 L HN 0.234 nan 8.230 nan 0.000 0.431 240 E N -0.628 119.277 120.200 -0.491 0.000 2.085 240 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 240 E C 2.069 178.532 176.600 -0.228 0.000 0.994 240 E CA 1.861 58.159 56.400 -0.170 0.000 0.801 240 E CB -0.138 29.542 29.700 -0.035 0.000 0.743 240 E HN 0.458 nan 8.360 nan 0.000 0.453 241 T N 1.501 115.758 114.554 -0.495 0.000 2.812 241 T HA -0.109 4.241 4.350 -0.001 0.000 0.264 241 T C 1.817 176.311 174.700 -0.343 0.000 1.042 241 T CA 0.666 62.506 62.100 -0.434 0.000 1.140 241 T CB -0.211 68.242 68.868 -0.693 0.000 0.870 241 T HN 0.029 nan 8.240 nan 0.000 0.445 242 L N 0.947 121.794 121.223 -0.627 0.000 1.970 242 L HA -0.058 4.282 4.340 -0.001 0.000 0.212 242 L C 1.951 178.660 176.870 -0.268 0.000 1.071 242 L CA 1.907 56.379 54.840 -0.614 0.000 0.751 242 L CB -1.078 40.372 42.059 -1.015 0.000 0.889 242 L HN 0.111 nan 8.230 nan 0.000 0.432 243 F N -0.997 118.782 119.950 -0.285 0.000 2.069 243 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 243 F C 2.563 178.238 175.800 -0.209 0.000 1.113 243 F CA 1.635 59.398 58.000 -0.394 0.000 1.214 243 F CB -1.721 36.825 39.000 -0.757 0.000 0.978 243 F HN 0.199 nan 8.300 nan 0.000 0.474 244 Y N 1.265 121.665 120.300 0.166 0.000 2.128 244 Y HA -0.212 4.338 4.550 -0.001 0.000 0.284 244 Y C 2.349 178.329 175.900 0.134 0.000 1.154 244 Y CA 1.890 60.146 58.100 0.261 0.000 1.149 244 Y CB -0.372 38.204 38.460 0.194 0.000 0.976 244 Y HN -0.007 nan 8.280 nan 0.000 0.505 245 E N -1.176 119.047 120.200 0.038 0.000 2.208 245 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 245 E C 1.942 178.566 176.600 0.041 0.000 0.988 245 E CA 0.915 57.293 56.400 -0.036 0.000 0.828 245 E CB -0.674 29.010 29.700 -0.026 0.000 0.763 245 E HN 0.581 nan 8.360 nan 0.000 0.478 246 Y N 1.002 121.241 120.300 -0.102 0.000 2.263 246 Y HA 0.009 4.559 4.550 -0.001 0.000 0.292 246 Y C 0.995 176.998 175.900 0.173 0.000 1.130 246 Y CA 0.279 58.355 58.100 -0.039 0.000 1.179 246 Y CB -0.167 38.261 38.460 -0.052 0.000 0.998 246 Y HN -0.037 nan 8.280 nan 0.000 0.532 247 M N 1.734 121.347 119.600 0.022 0.000 2.246 247 M HA 0.124 4.603 4.480 -0.001 0.000 0.350 247 M C -0.124 176.139 176.300 -0.062 0.000 1.406 247 M CA 0.353 55.571 55.300 -0.138 0.000 1.089 247 M CB 0.012 32.362 32.600 -0.417 0.000 1.782 247 M HN 0.247 nan 8.290 nan 0.000 0.457 248 T N 2.326 116.890 114.554 0.016 0.000 2.797 248 T HA 0.354 4.703 4.350 -0.001 0.000 0.279 248 T C -0.607 174.117 174.700 0.040 0.000 0.991 248 T CA -0.984 61.117 62.100 0.001 0.000 0.979 248 T CB 0.649 69.468 68.868 -0.080 0.000 0.943 248 T HN 0.653 nan 8.240 nan 0.000 0.444 249 D N 3.192 123.638 120.400 0.077 0.000 2.352 249 D HA 0.150 4.790 4.640 -0.001 0.000 0.245 249 D C 0.515 176.821 176.300 0.010 0.000 1.224 249 D CA -0.139 53.915 54.000 0.090 0.000 0.879 249 D CB 0.711 41.557 40.800 0.078 0.000 1.057 249 D HN 0.719 nan 8.370 nan 0.000 0.491 250 E N 3.046 123.227 120.200 -0.031 0.000 2.569 250 E HA 0.099 4.449 4.350 -0.001 0.000 0.205 250 E C 1.353 177.863 176.600 -0.150 0.000 1.006 250 E CA -0.240 56.125 56.400 -0.059 0.000 0.985 250 E CB 0.633 30.308 29.700 -0.041 0.000 1.060 250 E HN 0.390 nan 8.360 nan 0.000 0.460 251 R N 0.003 120.323 120.500 -0.301 0.000 2.127 251 R HA -0.099 4.241 4.340 -0.001 0.000 0.238 251 R C 1.058 176.907 176.300 -0.751 0.000 1.134 251 R CA 1.394 57.121 56.100 -0.622 0.000 0.975 251 R CB -0.095 29.608 30.300 -0.995 0.000 0.865 251 R HN 0.152 nan 8.270 nan 0.000 0.447 252 F N 0.444 120.320 119.950 -0.123 0.000 2.695 252 F HA 0.190 4.716 4.527 -0.001 0.000 0.303 252 F C 0.511 176.277 175.800 -0.057 0.000 1.091 252 F CA -0.250 57.678 58.000 -0.121 0.000 1.300 252 F CB 0.353 39.255 39.000 -0.162 0.000 1.071 252 F HN -0.346 nan 8.300 nan 0.000 0.578 253 K N 1.264 121.689 120.400 0.042 0.000 2.144 253 K HA 0.379 4.699 4.320 -0.001 0.000 0.270 253 K C 0.453 177.061 176.600 0.014 0.000 1.005 253 K CA -0.115 56.191 56.287 0.032 0.000 0.932 253 K CB 1.663 34.167 32.500 0.007 0.000 1.021 253 K HN 0.121 nan 8.250 nan 0.000 0.462 259 V N -0.574 119.319 119.914 -0.036 0.000 3.573 259 V HA 0.096 4.216 4.120 -0.001 0.000 0.270 259 V C 1.296 177.373 176.094 -0.027 0.000 1.221 259 V CA 1.378 63.662 62.300 -0.026 0.000 1.163 259 V CB -0.447 31.365 31.823 -0.019 0.000 0.847 259 V HN 0.773 nan 8.190 nan 0.000 0.468 260 N N 0.442 119.121 118.700 -0.035 0.000 2.373 260 N HA 0.257 4.996 4.740 -0.001 0.000 0.181 260 N C 0.393 175.891 175.510 -0.020 0.000 1.082 260 N CA 1.030 54.063 53.050 -0.027 0.000 0.885 260 N CB 0.729 39.200 38.487 -0.028 0.000 0.977 260 N HN 0.866 nan 8.380 nan 0.000 0.462 261 M N -1.508 118.070 119.600 -0.038 0.000 2.721 261 M HA 0.576 5.055 4.480 -0.001 0.000 0.271 261 M C -1.561 174.706 176.300 -0.055 0.000 1.259 261 M CA -0.811 54.467 55.300 -0.037 0.000 0.835 261 M CB 2.284 34.858 32.600 -0.044 0.000 1.689 261 M HN -0.338 nan 8.290 nan 0.000 0.470 262 E N 0.091 120.270 120.200 -0.035 0.000 2.293 262 E HA 0.561 4.910 4.350 -0.001 0.000 0.270 262 E C -1.942 174.648 176.600 -0.018 0.000 0.879 262 E CA -0.522 55.864 56.400 -0.024 0.000 0.756 262 E CB 1.572 31.293 29.700 0.036 0.000 1.208 262 E HN 0.608 nan 8.360 nan 0.000 0.428 263 Y N 2.985 123.293 120.300 0.014 0.000 2.632 263 Y HA 0.029 4.579 4.550 -0.001 0.000 0.329 263 Y C 0.919 176.870 175.900 0.085 0.000 1.174 263 Y CA -0.002 58.111 58.100 0.022 0.000 1.469 263 Y CB -0.124 38.242 38.460 -0.157 0.000 1.242 263 Y HN 0.380 nan 8.280 nan 0.000 0.540 264 I N 1.398 122.165 120.570 0.329 0.000 2.948 264 I HA -0.000 4.170 4.170 -0.001 0.000 0.290 264 I C 0.671 176.846 176.117 0.096 0.000 1.226 264 I CA -0.370 61.044 61.300 0.191 0.000 1.413 264 I CB 0.783 38.884 38.000 0.168 0.000 1.352 264 I HN 0.477 nan 8.210 nan 0.000 0.597 265 K N 2.756 123.147 120.400 -0.016 0.000 2.352 265 K HA 0.233 4.553 4.320 -0.001 0.000 0.194 265 K C -0.141 176.119 176.600 -0.566 0.000 1.038 265 K CA 0.575 56.694 56.287 -0.279 0.000 1.023 265 K CB 0.001 32.284 32.500 -0.362 0.000 0.840 265 K HN 0.674 nan 8.250 nan 0.000 0.519 266 H N -0.313 118.800 119.070 0.070 0.000 2.771 266 H HA 0.314 4.869 4.556 -0.001 0.000 0.361 266 H C -1.242 174.131 175.328 0.075 0.000 1.108 266 H CA -1.069 55.019 56.048 0.067 0.000 1.201 266 H CB 2.061 31.863 29.762 0.067 0.000 1.681 266 H HN -0.143 nan 8.280 nan 0.000 0.534 267 L N 1.918 123.251 121.223 0.184 0.000 2.372 267 L HA 0.597 4.936 4.340 -0.001 0.000 0.274 267 L C -0.137 176.810 176.870 0.129 0.000 0.988 267 L CA -0.197 54.732 54.840 0.148 0.000 0.833 267 L CB 1.541 43.692 42.059 0.153 0.000 1.236 267 L HN 0.766 nan 8.230 nan 0.000 0.410 268 G N 4.234 113.116 108.800 0.137 0.000 2.356 268 G HA2 0.614 4.574 3.960 -0.001 0.000 0.322 268 G HA3 0.614 4.574 3.960 -0.001 0.000 0.322 268 G C -1.477 173.484 174.900 0.102 0.000 1.125 268 G CA -0.461 44.709 45.100 0.118 0.000 0.885 268 G HN 0.501 nan 8.290 nan 0.000 0.467 269 V N 2.184 122.082 119.914 -0.027 0.000 2.531 269 V HA 0.369 4.488 4.120 -0.001 0.000 0.301 269 V C -1.293 174.745 176.094 -0.093 0.000 1.034 269 V CA -0.827 61.513 62.300 0.067 0.000 0.865 269 V CB 1.408 33.314 31.823 0.137 0.000 0.995 269 V HN 0.689 nan 8.190 nan 0.000 0.424 270 Y N 5.074 125.448 120.300 0.123 0.000 2.331 270 Y HA 0.800 5.349 4.550 -0.001 0.000 0.338 270 Y C 0.015 175.909 175.900 -0.009 0.000 0.992 270 Y CA -0.462 57.688 58.100 0.083 0.000 1.121 270 Y CB 1.849 40.362 38.460 0.090 0.000 1.184 270 Y HN 0.605 nan 8.280 nan 0.000 0.469 271 I N 2.390 122.944 120.570 -0.028 0.000 2.908 271 I HA 0.310 4.480 4.170 -0.001 0.000 0.300 271 I C -1.513 174.489 176.117 -0.191 0.000 1.385 271 I CA -0.809 60.337 61.300 -0.258 0.000 1.004 271 I CB 1.891 39.353 38.000 -0.897 0.000 1.309 271 I HN 0.593 nan 8.210 nan 0.000 0.449 272 N N 4.305 122.914 118.700 -0.152 0.000 2.530 272 N HA 0.281 5.021 4.740 -0.001 0.000 0.273 272 N C -0.350 175.167 175.510 0.012 0.000 1.173 272 N CA 0.534 53.564 53.050 -0.034 0.000 0.967 272 N CB 0.314 38.805 38.487 0.006 0.000 1.109 272 N HN 0.620 nan 8.380 nan 0.000 0.453 273 N N 1.274 120.003 118.700 0.049 0.000 2.758 273 N HA -0.194 4.546 4.740 -0.001 0.000 0.248 273 N C 0.552 176.140 175.510 0.129 0.000 1.076 273 N CA 0.789 53.889 53.050 0.083 0.000 0.696 273 N CB -1.527 37.021 38.487 0.102 0.000 0.979 273 N HN 0.670 nan 8.380 nan 0.000 0.550 274 A N -0.014 122.826 122.820 0.034 0.000 1.971 274 A HA -0.266 4.054 4.320 -0.001 0.000 0.222 274 A C 1.889 179.477 177.584 0.007 0.000 1.182 274 A CA 2.181 54.203 52.037 -0.025 0.000 0.649 274 A CB -0.193 18.766 19.000 -0.069 0.000 0.818 274 A HN 0.407 nan 8.150 nan 0.000 0.458 275 D N -0.675 119.725 120.400 -0.000 0.000 2.123 275 D HA -0.132 4.508 4.640 -0.001 0.000 0.196 275 D C 2.336 178.606 176.300 -0.051 0.000 0.992 275 D CA 2.158 56.145 54.000 -0.022 0.000 0.833 275 D CB -0.675 40.114 40.800 -0.019 0.000 0.954 275 D HN 0.678 nan 8.370 nan 0.000 0.455 276 T N -2.194 112.302 114.554 -0.097 0.000 2.962 276 T HA -0.168 4.181 4.350 -0.001 0.000 0.270 276 T C 1.840 176.355 174.700 -0.308 0.000 1.088 276 T CA 0.802 62.767 62.100 -0.225 0.000 1.127 276 T CB -0.525 68.130 68.868 -0.354 0.000 0.883 276 T HN 0.166 nan 8.240 nan 0.000 0.493 277 Y N 1.171 121.369 120.300 -0.170 0.000 2.517 277 Y HA 0.392 4.941 4.550 -0.000 0.000 0.281 277 Y C 2.522 178.392 175.900 -0.049 0.000 1.125 277 Y CA -0.161 57.814 58.100 -0.208 0.000 1.283 277 Y CB 0.010 38.076 38.460 -0.657 0.000 1.042 277 Y HN 0.136 nan 8.280 nan 0.000 0.547 278 K N 0.734 121.171 120.400 0.061 0.000 2.103 278 K HA -0.239 4.081 4.320 -0.001 0.000 0.207 278 K C 1.813 178.457 176.600 0.073 0.000 1.048 278 K CA 1.946 58.267 56.287 0.057 0.000 0.930 278 K CB -0.163 32.337 32.500 -0.001 0.000 0.716 278 K HN 0.571 nan 8.250 nan 0.000 0.444 279 E N 0.688 120.912 120.200 0.039 0.000 2.347 279 E HA -0.146 4.204 4.350 -0.001 0.000 0.196 279 E C 1.166 177.791 176.600 0.042 0.000 1.008 279 E CA 0.741 57.155 56.400 0.024 0.000 0.852 279 E CB 0.060 29.754 29.700 -0.010 0.000 0.783 279 E HN 0.186 nan 8.360 nan 0.000 0.505 280 E N 1.004 121.267 120.200 0.105 0.000 2.347 280 E HA -0.066 4.283 4.350 -0.001 0.000 0.196 280 E C 2.187 178.841 176.600 0.090 0.000 1.008 280 E CA 0.550 57.015 56.400 0.109 0.000 0.852 280 E CB 0.075 29.928 29.700 0.256 0.000 0.783 280 E HN 0.245 nan 8.360 nan 0.000 0.505 281 V N 1.952 121.947 119.914 0.135 0.000 2.237 281 V HA -0.215 3.904 4.120 -0.001 0.000 0.245 281 V C 2.220 178.384 176.094 0.117 0.000 1.046 281 V CA 1.721 64.100 62.300 0.132 0.000 1.007 281 V CB -0.342 31.568 31.823 0.145 0.000 0.638 281 V HN 0.149 nan 8.190 nan 0.000 0.445 282 E N 0.017 120.264 120.200 0.079 0.000 2.204 282 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 282 E C 2.109 178.742 176.600 0.056 0.000 0.989 282 E CA 0.986 57.429 56.400 0.072 0.000 0.824 282 E CB -0.241 29.489 29.700 0.049 0.000 0.756 282 E HN 0.590 nan 8.360 nan 0.000 0.477 283 K N 0.876 121.270 120.400 -0.011 0.000 2.026 283 K HA -0.081 4.239 4.320 -0.001 0.000 0.208 283 K C 2.110 178.628 176.600 -0.138 0.000 1.048 283 K CA 1.217 57.422 56.287 -0.136 0.000 0.929 283 K CB -0.089 32.258 32.500 -0.255 0.000 0.713 283 K HN 0.050 nan 8.250 nan 0.000 0.439 284 A N 1.425 124.222 122.820 -0.038 0.000 1.948 284 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 284 A C 2.118 179.912 177.584 0.350 0.000 1.177 284 A CA 1.880 53.978 52.037 0.102 0.000 0.636 284 A CB -0.575 18.452 19.000 0.046 0.000 0.815 284 A HN 0.435 nan 8.150 nan 0.000 0.449 285 R N -0.722 119.969 120.500 0.320 0.000 2.148 285 R HA -0.012 4.328 4.340 -0.001 0.000 0.223 285 R C 1.733 178.295 176.300 0.436 0.000 1.088 285 R CA 1.354 57.642 56.100 0.313 0.000 0.985 285 R CB -0.258 30.098 30.300 0.093 0.000 0.880 285 R HN 0.290 nan 8.270 nan 0.000 0.451 286 V N 0.024 120.169 119.914 0.385 0.000 2.323 286 V HA -0.199 3.921 4.120 -0.001 0.000 0.244 286 V C 1.806 178.278 176.094 0.630 0.000 1.041 286 V CA 1.406 64.008 62.300 0.504 0.000 1.025 286 V CB -0.616 31.404 31.823 0.328 0.000 0.656 286 V HN 0.294 nan 8.190 nan 0.000 0.451 287 Y N -0.267 120.199 120.300 0.278 0.000 2.224 287 Y HA -0.219 4.331 4.550 -0.001 0.000 0.289 287 Y C 2.476 178.499 175.900 0.205 0.000 1.146 287 Y CA 1.131 59.353 58.100 0.203 0.000 1.182 287 Y CB -1.152 37.396 38.460 0.146 0.000 0.983 287 Y HN 0.470 nan 8.280 nan 0.000 0.524 288 Y N -0.510 120.013 120.300 0.371 0.000 2.097 288 Y HA -0.328 4.221 4.550 -0.001 0.000 0.282 288 Y C 2.309 178.380 175.900 0.285 0.000 1.152 288 Y CA 1.798 60.079 58.100 0.301 0.000 1.136 288 Y CB -1.250 37.418 38.460 0.347 0.000 0.975 288 Y HN 0.048 nan 8.280 nan 0.000 0.498 289 F N 1.060 120.808 119.950 -0.337 0.000 2.206 289 F HA 0.092 4.619 4.527 -0.001 0.000 0.298 289 F C 2.428 178.041 175.800 -0.312 0.000 1.090 289 F CA 1.507 59.167 58.000 -0.568 0.000 1.323 289 F CB -0.860 37.971 39.000 -0.282 0.000 1.028 289 F HN 0.136 nan 8.300 nan 0.000 0.492 290 G N -0.471 108.294 108.800 -0.058 0.000 2.513 290 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.219 290 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.219 290 G C 1.638 176.447 174.900 -0.153 0.000 1.160 290 G CA 1.648 46.737 45.100 -0.018 0.000 0.767 290 G HN 0.392 nan 8.290 nan 0.000 0.571 291 T N -0.536 113.924 114.554 -0.155 0.000 2.777 291 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 291 T C 2.021 176.630 174.700 -0.152 0.000 1.040 291 T CA 1.249 63.232 62.100 -0.194 0.000 1.141 291 T CB -0.288 68.423 68.868 -0.261 0.000 0.868 291 T HN 0.327 nan 8.240 nan 0.000 0.444 292 Y N 0.636 120.754 120.300 -0.303 0.000 2.263 292 Y HA -0.080 4.470 4.550 -0.001 0.000 0.292 292 Y C 2.218 177.861 175.900 -0.429 0.000 1.130 292 Y CA 0.462 58.423 58.100 -0.231 0.000 1.179 292 Y CB -0.579 37.584 38.460 -0.496 0.000 0.998 292 Y HN 0.280 nan 8.280 nan 0.000 0.532 293 Y N 0.271 120.007 120.300 -0.941 0.000 2.128 293 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 293 Y C 2.475 178.077 175.900 -0.498 0.000 1.154 293 Y CA 1.964 59.535 58.100 -0.883 0.000 1.149 293 Y CB -0.890 36.985 38.460 -0.975 0.000 0.976 293 Y HN 0.122 nan 8.280 nan 0.000 0.505 294 A N -0.740 121.896 122.820 -0.307 0.000 1.883 294 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 294 A C 2.510 179.936 177.584 -0.263 0.000 1.186 294 A CA 2.207 54.098 52.037 -0.243 0.000 0.624 294 A CB -1.584 17.349 19.000 -0.111 0.000 0.822 294 A HN 0.542 nan 8.150 nan 0.000 0.444 295 S N -0.879 114.680 115.700 -0.235 0.000 2.374 295 S HA -0.278 4.191 4.470 -0.001 0.000 0.227 295 S C 2.188 176.617 174.600 -0.284 0.000 1.037 295 S CA 1.921 60.023 58.200 -0.163 0.000 1.024 295 S CB -0.418 62.771 63.200 -0.019 0.000 0.861 295 S HN 0.678 nan 8.310 nan 0.000 0.456 296 Q N 0.103 119.581 119.800 -0.537 0.000 2.084 296 Q HA -0.074 4.266 4.340 -0.001 0.000 0.202 296 Q C 2.336 178.146 176.000 -0.318 0.000 0.978 296 Q CA 1.692 57.201 55.803 -0.490 0.000 0.844 296 Q CB -0.314 28.027 28.738 -0.662 0.000 0.898 296 Q HN 0.547 nan 8.270 nan 0.000 0.426 297 L N 0.090 121.069 121.223 -0.406 0.000 2.046 297 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 297 L C 2.320 179.121 176.870 -0.115 0.000 1.077 297 L CA 1.021 55.694 54.840 -0.279 0.000 0.747 297 L CB -0.440 41.402 42.059 -0.362 0.000 0.896 297 L HN 0.256 nan 8.230 nan 0.000 0.432 298 I N -0.021 120.506 120.570 -0.072 0.000 2.202 298 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 298 I C 2.793 178.991 176.117 0.135 0.000 1.091 298 I CA 1.170 62.507 61.300 0.063 0.000 1.368 298 I CB -0.470 37.611 38.000 0.135 0.000 1.058 298 I HN 0.166 nan 8.210 nan 0.000 0.410 299 A N 0.999 123.895 122.820 0.127 0.000 2.019 299 A HA 0.093 4.413 4.320 -0.001 0.000 0.219 299 A C 1.630 179.246 177.584 0.052 0.000 1.164 299 A CA 0.833 52.972 52.037 0.169 0.000 0.644 299 A CB -0.783 18.295 19.000 0.130 0.000 0.805 299 A HN 0.362 nan 8.150 nan 0.000 0.449 300 A N 1.200 124.042 122.820 0.037 0.000 2.561 300 A HA 0.422 4.741 4.320 -0.001 0.000 0.251 300 A C -2.227 175.304 177.584 -0.088 0.000 1.062 300 A CA -0.776 51.253 52.037 -0.013 0.000 0.761 300 A CB -0.498 18.540 19.000 0.064 0.000 0.986 300 A HN 0.303 nan 8.150 nan 0.000 0.510 301 P HA 0.148 nan 4.420 nan 0.000 0.272 301 P C 0.845 178.147 177.300 0.004 0.000 1.230 301 P CA -0.205 62.828 63.100 -0.112 0.000 0.788 301 P CB 0.630 32.224 31.700 -0.176 0.000 0.949 302 S N 0.752 116.451 115.700 -0.003 0.000 2.442 302 S HA -0.129 4.340 4.470 -0.001 0.000 0.236 302 S C 1.516 176.081 174.600 -0.059 0.000 1.007 302 S CA 1.104 59.300 58.200 -0.007 0.000 0.965 302 S CB -0.892 62.316 63.200 0.014 0.000 0.773 302 S HN 0.653 nan 8.310 nan 0.000 0.504 303 N N 0.612 119.275 118.700 -0.061 0.000 2.331 303 N HA -0.127 4.613 4.740 -0.001 0.000 0.180 303 N C 1.198 176.608 175.510 -0.166 0.000 1.019 303 N CA 1.165 54.155 53.050 -0.100 0.000 0.881 303 N CB -0.582 37.824 38.487 -0.134 0.000 0.972 303 N HN 0.467 nan 8.380 nan 0.000 0.435 304 Y N 0.501 120.753 120.300 -0.079 0.000 2.262 304 Y HA 0.174 4.724 4.550 -0.001 0.000 0.295 304 Y C 1.214 177.074 175.900 -0.066 0.000 1.121 304 Y CA 0.440 58.522 58.100 -0.030 0.000 1.144 304 Y CB -0.053 38.434 38.460 0.045 0.000 1.043 304 Y HN 0.143 nan 8.280 nan 0.000 0.528 305 C N 3.135 122.482 119.300 0.078 0.000 2.206 305 C HA 0.491 4.950 4.460 -0.001 0.000 0.324 305 C C -0.329 174.595 174.990 -0.110 0.000 1.120 305 C CA -0.922 58.090 59.018 -0.010 0.000 1.546 305 C CB -2.582 25.164 27.740 0.010 0.000 2.023 305 C HN 0.543 nan 8.230 nan 0.000 0.448 306 N N 4.317 122.876 118.700 -0.235 0.000 2.653 306 N HA 0.665 5.405 4.740 -0.001 0.000 0.294 306 N C -2.507 172.846 175.510 -0.262 0.000 1.305 306 N CA -1.807 50.979 53.050 -0.439 0.000 0.827 306 N CB 0.627 38.377 38.487 -1.228 0.000 1.415 306 N HN 0.051 nan 8.380 nan 0.000 0.546 307 P HA -0.129 nan 4.420 nan 0.000 0.216 307 P C 1.118 178.413 177.300 -0.008 0.000 1.150 307 P CA 0.967 64.050 63.100 -0.028 0.000 0.837 307 P CB 0.175 31.915 31.700 0.066 0.000 0.786 308 V N 0.257 120.158 119.914 -0.021 0.000 2.307 308 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 308 V C 2.491 178.583 176.094 -0.003 0.000 1.045 308 V CA 2.513 64.825 62.300 0.020 0.000 1.024 308 V CB -1.758 30.104 31.823 0.066 0.000 0.651 308 V HN 0.257 nan 8.190 nan 0.000 0.449 309 S N -0.269 115.401 115.700 -0.050 0.000 2.428 309 S HA -0.057 4.413 4.470 -0.001 0.000 0.230 309 S C 2.019 176.616 174.600 -0.006 0.000 1.014 309 S CA 1.037 59.227 58.200 -0.018 0.000 0.957 309 S CB -0.436 62.750 63.200 -0.023 0.000 0.784 309 S HN 0.467 nan 8.310 nan 0.000 0.499 310 L N 2.116 123.325 121.223 -0.024 0.000 2.072 310 L HA -0.071 4.269 4.340 -0.001 0.000 0.205 310 L C 2.767 179.646 176.870 0.016 0.000 1.079 310 L CA 1.787 56.620 54.840 -0.011 0.000 0.752 310 L CB -0.698 41.346 42.059 -0.026 0.000 0.906 310 L HN 0.618 nan 8.230 nan 0.000 0.436 311 S N -0.834 114.880 115.700 0.024 0.000 2.406 311 S HA -0.132 4.338 4.470 -0.001 0.000 0.228 311 S C 1.630 176.253 174.600 0.039 0.000 1.020 311 S CA 0.877 59.104 58.200 0.046 0.000 0.965 311 S CB -0.491 62.751 63.200 0.070 0.000 0.798 311 S HN 0.431 nan 8.310 nan 0.000 0.488 312 N N 2.899 121.618 118.700 0.033 0.000 2.104 312 N HA 0.037 4.777 4.740 -0.001 0.000 0.190 312 N C 1.982 177.508 175.510 0.026 0.000 1.024 312 N CA 1.622 54.687 53.050 0.024 0.000 0.853 312 N CB -1.024 37.482 38.487 0.031 0.000 1.008 312 N HN 0.604 nan 8.380 nan 0.000 0.424 313 A N 0.802 123.652 122.820 0.050 0.000 1.902 313 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 313 A C 2.337 179.991 177.584 0.117 0.000 1.181 313 A CA 2.027 54.122 52.037 0.097 0.000 0.623 313 A CB -0.860 18.192 19.000 0.085 0.000 0.818 313 A HN 0.329 nan 8.150 nan 0.000 0.443 314 A N -0.670 122.199 122.820 0.081 0.000 1.930 314 A HA 0.041 4.360 4.320 -0.001 0.000 0.217 314 A C 2.214 179.780 177.584 -0.029 0.000 1.175 314 A CA 1.633 53.711 52.037 0.067 0.000 0.627 314 A CB -0.876 18.167 19.000 0.072 0.000 0.815 314 A HN 0.372 nan 8.150 nan 0.000 0.443 315 V N 0.158 120.006 119.914 -0.110 0.000 2.332 315 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 315 V C 2.557 178.450 176.094 -0.334 0.000 1.055 315 V CA 2.428 64.493 62.300 -0.391 0.000 1.038 315 V CB -0.668 30.936 31.823 -0.366 0.000 0.651 315 V HN 0.807 nan 8.190 nan 0.000 0.450 316 E N -0.210 119.912 120.200 -0.130 0.000 2.072 316 E HA -0.248 4.101 4.350 -0.001 0.000 0.191 316 E C 2.204 178.773 176.600 -0.051 0.000 0.985 316 E CA 1.376 57.736 56.400 -0.066 0.000 0.801 316 E CB -0.131 29.593 29.700 0.040 0.000 0.750 316 E HN 0.452 nan 8.360 nan 0.000 0.452 317 L N 1.047 122.277 121.223 0.012 0.000 2.012 317 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 317 L C 2.345 179.183 176.870 -0.054 0.000 1.073 317 L CA 2.337 57.172 54.840 -0.008 0.000 0.748 317 L CB -0.738 41.316 42.059 -0.007 0.000 0.891 317 L HN 0.197 nan 8.230 nan 0.000 0.431 318 A N -1.168 121.613 122.820 -0.066 0.000 1.908 318 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 318 A C 2.191 179.783 177.584 0.014 0.000 1.181 318 A CA 1.996 54.027 52.037 -0.011 0.000 0.627 318 A CB -0.667 18.351 19.000 0.030 0.000 0.818 318 A HN 0.678 nan 8.150 nan 0.000 0.445 319 Q N -0.448 119.313 119.800 -0.065 0.000 2.084 319 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 319 Q C 2.032 178.015 176.000 -0.028 0.000 0.978 319 Q CA 1.833 57.630 55.803 -0.011 0.000 0.844 319 Q CB -0.200 28.504 28.738 -0.056 0.000 0.898 319 Q HN 0.657 nan 8.270 nan 0.000 0.426 320 K N 0.176 120.529 120.400 -0.078 0.000 2.211 320 K HA -0.056 4.264 4.320 -0.001 0.000 0.203 320 K C 1.615 178.173 176.600 -0.071 0.000 1.050 320 K CA 0.746 56.967 56.287 -0.110 0.000 0.945 320 K CB 0.160 32.536 32.500 -0.207 0.000 0.732 320 K HN 0.173 nan 8.250 nan 0.000 0.451 321 L N 0.333 121.532 121.223 -0.040 0.000 2.585 321 L HA 0.098 4.438 4.340 -0.001 0.000 0.226 321 L C -0.034 176.846 176.870 0.017 0.000 1.113 321 L CA -0.183 54.642 54.840 -0.025 0.000 0.876 321 L CB -0.024 42.013 42.059 -0.037 0.000 1.072 321 L HN 0.220 nan 8.230 nan 0.000 0.468 322 N N 1.095 119.816 118.700 0.034 0.000 2.754 322 N HA -0.156 4.583 4.740 -0.001 0.000 0.248 322 N C -0.388 175.174 175.510 0.087 0.000 1.093 322 N CA 0.673 53.757 53.050 0.058 0.000 0.699 322 N CB -1.178 37.330 38.487 0.034 0.000 1.016 322 N HN 0.259 nan 8.380 nan 0.000 0.552 323 L N 0.704 121.999 121.223 0.121 0.000 2.399 323 L HA 0.176 4.516 4.340 -0.001 0.000 0.266 323 L C 0.972 177.954 176.870 0.187 0.000 1.114 323 L CA -0.540 54.393 54.840 0.156 0.000 0.804 323 L CB 0.866 43.023 42.059 0.162 0.000 1.146 323 L HN -0.053 nan 8.230 nan 0.000 0.451 324 E N 0.862 121.137 120.200 0.126 0.000 2.392 324 E HA 0.211 4.560 4.350 -0.001 0.000 0.264 324 E C -1.068 175.625 176.600 0.155 0.000 1.024 324 E CA -0.072 56.360 56.400 0.054 0.000 0.903 324 E CB 0.815 30.512 29.700 -0.006 0.000 0.963 324 E HN 0.446 nan 8.360 nan 0.000 0.432 325 Y N -1.504 118.825 120.300 0.048 0.000 2.544 325 Y HA 0.751 5.301 4.550 -0.001 0.000 0.342 325 Y C -0.707 175.228 175.900 0.058 0.000 1.062 325 Y CA -1.453 56.692 58.100 0.074 0.000 1.023 325 Y CB 1.834 40.346 38.460 0.087 0.000 1.308 325 Y HN 0.473 nan 8.280 nan 0.000 0.457 326 K N 3.506 124.056 120.400 0.250 0.000 2.550 326 K HA 0.589 4.909 4.320 -0.001 0.000 0.252 326 K C -2.170 174.612 176.600 0.303 0.000 0.943 326 K CA -0.665 55.739 56.287 0.195 0.000 0.806 326 K CB 1.560 34.112 32.500 0.088 0.000 1.289 326 K HN 0.762 nan 8.250 nan 0.000 0.435 327 I N 5.351 126.085 120.570 0.273 0.000 2.362 327 I HA 0.270 4.439 4.170 -0.001 0.000 0.289 327 I C -0.692 175.552 176.117 0.211 0.000 0.994 327 I CA -0.958 60.492 61.300 0.249 0.000 1.158 327 I CB 0.917 39.041 38.000 0.207 0.000 1.315 327 I HN 0.495 nan 8.210 nan 0.000 0.451 328 L N 6.136 127.499 121.223 0.234 0.000 2.276 328 L HA 0.602 4.941 4.340 -0.001 0.000 0.286 328 L C 0.970 177.940 176.870 0.166 0.000 1.061 328 L CA 0.172 55.114 54.840 0.169 0.000 0.807 328 L CB 0.833 42.957 42.059 0.107 0.000 1.177 328 L HN 0.689 nan 8.230 nan 0.000 0.429 329 G N 1.982 110.851 108.800 0.115 0.000 2.568 329 G HA2 0.450 4.409 3.960 -0.001 0.000 0.293 329 G HA3 0.450 4.409 3.960 -0.001 0.000 0.293 329 G C 0.906 175.839 174.900 0.055 0.000 1.347 329 G CA -0.585 44.568 45.100 0.089 0.000 1.039 329 G HN 0.352 nan 8.290 nan 0.000 0.523 330 V N -0.014 119.915 119.914 0.025 0.000 2.332 330 V HA -0.169 3.951 4.120 -0.001 0.000 0.248 330 V C 2.915 179.007 176.094 -0.002 0.000 1.055 330 V CA 2.241 64.535 62.300 -0.010 0.000 1.038 330 V CB -0.541 31.268 31.823 -0.022 0.000 0.651 330 V HN 0.696 nan 8.190 nan 0.000 0.450 331 K N -0.241 120.166 120.400 0.011 0.000 2.057 331 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 331 K C 2.147 178.757 176.600 0.017 0.000 1.049 331 K CA 1.780 58.074 56.287 0.012 0.000 0.931 331 K CB -0.154 32.356 32.500 0.016 0.000 0.714 331 K HN 0.613 nan 8.250 nan 0.000 0.440 332 E N 0.618 120.834 120.200 0.028 0.000 2.106 332 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 332 E C 1.972 178.587 176.600 0.025 0.000 0.984 332 E CA 0.929 57.348 56.400 0.032 0.000 0.806 332 E CB -0.082 29.645 29.700 0.047 0.000 0.750 332 E HN 0.221 nan 8.360 nan 0.000 0.458 333 L N 0.972 122.208 121.223 0.022 0.000 2.093 333 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 333 L C 2.287 179.162 176.870 0.008 0.000 1.085 333 L CA 1.176 56.027 54.840 0.018 0.000 0.755 333 L CB -0.314 41.752 42.059 0.012 0.000 0.904 333 L HN 0.113 nan 8.230 nan 0.000 0.435 334 E N 0.114 120.312 120.200 -0.002 0.000 2.072 334 E HA -0.239 4.110 4.350 -0.001 0.000 0.191 334 E C 2.084 178.689 176.600 0.010 0.000 0.985 334 E CA 1.106 57.506 56.400 -0.001 0.000 0.801 334 E CB -0.022 29.675 29.700 -0.006 0.000 0.750 334 E HN 0.453 nan 8.360 nan 0.000 0.452 335 E N 0.567 120.774 120.200 0.012 0.000 2.085 335 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 335 E C 1.840 178.451 176.600 0.018 0.000 0.994 335 E CA 0.824 57.233 56.400 0.015 0.000 0.801 335 E CB 0.005 29.715 29.700 0.017 0.000 0.743 335 E HN 0.213 nan 8.360 nan 0.000 0.453 336 L N 0.121 121.357 121.223 0.023 0.000 2.610 336 L HA 0.003 4.343 4.340 -0.001 0.000 0.232 336 L C 0.372 177.262 176.870 0.033 0.000 1.149 336 L CA 0.390 55.248 54.840 0.029 0.000 0.872 336 L CB -0.103 41.979 42.059 0.039 0.000 0.992 336 L HN 0.080 nan 8.230 nan 0.000 0.447 337 K N -0.603 119.815 120.400 0.029 0.000 3.192 337 K HA -0.196 4.124 4.320 -0.001 0.000 0.278 337 K C 0.118 176.747 176.600 0.048 0.000 1.164 337 K CA 0.494 56.801 56.287 0.033 0.000 0.816 337 K CB -1.557 30.962 32.500 0.032 0.000 1.256 337 K HN 0.309 nan 8.250 nan 0.000 0.497 338 M N 0.572 120.206 119.600 0.056 0.000 3.709 338 M HA 0.007 4.486 4.480 -0.001 0.000 0.197 338 M C 1.753 178.095 176.300 0.071 0.000 1.511 338 M CA 0.627 55.984 55.300 0.094 0.000 1.688 338 M CB -0.070 32.635 32.600 0.176 0.000 1.109 338 M HN 0.408 nan 8.290 nan 0.000 0.561 339 G N 0.588 109.419 108.800 0.052 0.000 2.432 339 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.219 339 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.219 339 G C 1.535 176.456 174.900 0.034 0.000 1.135 339 G CA 1.030 46.151 45.100 0.035 0.000 0.767 339 G HN 0.653 nan 8.290 nan 0.000 0.550 340 A N 0.205 123.060 122.820 0.059 0.000 1.855 340 A HA -0.024 4.296 4.320 -0.001 0.000 0.215 340 A C 2.246 179.863 177.584 0.054 0.000 1.191 340 A CA 1.741 53.808 52.037 0.051 0.000 0.613 340 A CB -0.780 18.240 19.000 0.032 0.000 0.829 340 A HN 0.435 nan 8.150 nan 0.000 0.442 341 Y N 0.596 120.865 120.300 -0.051 0.000 2.181 341 Y HA -0.116 4.434 4.550 -0.001 0.000 0.288 341 Y C 1.875 177.735 175.900 -0.067 0.000 1.146 341 Y CA 1.572 59.644 58.100 -0.046 0.000 1.164 341 Y CB -0.634 37.836 38.460 0.016 0.000 0.982 341 Y HN 0.196 nan 8.280 nan 0.000 0.515 342 L N -0.868 120.236 121.223 -0.199 0.000 2.141 342 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 342 L C 2.552 179.288 176.870 -0.224 0.000 1.094 342 L CA 1.329 55.986 54.840 -0.306 0.000 0.763 342 L CB -0.645 41.294 42.059 -0.199 0.000 0.908 342 L HN 0.103 nan 8.230 nan 0.000 0.437 343 S N -0.445 115.141 115.700 -0.190 0.000 2.359 343 S HA -0.180 4.290 4.470 -0.001 0.000 0.224 343 S C 2.054 176.318 174.600 -0.560 0.000 1.035 343 S CA 1.438 59.480 58.200 -0.264 0.000 1.018 343 S CB -0.305 62.775 63.200 -0.199 0.000 0.876 343 S HN 0.179 nan 8.310 nan 0.000 0.448 344 V N 1.413 120.950 119.914 -0.628 0.000 2.282 344 V HA -0.198 3.921 4.120 -0.001 0.000 0.249 344 V C 2.446 178.382 176.094 -0.262 0.000 1.057 344 V CA 2.034 63.967 62.300 -0.612 0.000 1.032 344 V CB -1.327 30.338 31.823 -0.264 0.000 0.645 344 V HN 0.615 nan 8.190 nan 0.000 0.447 345 G N -1.276 107.415 108.800 -0.181 0.000 2.920 345 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.208 345 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.208 345 G C 1.478 176.341 174.900 -0.062 0.000 1.159 345 G CA 0.074 45.122 45.100 -0.087 0.000 0.784 345 G HN 0.458 nan 8.290 nan 0.000 0.535 346 K N 0.236 120.588 120.400 -0.080 0.000 2.074 346 K HA -0.099 4.220 4.320 -0.001 0.000 0.209 346 K C 2.519 179.133 176.600 0.024 0.000 1.048 346 K CA 1.187 57.461 56.287 -0.023 0.000 0.926 346 K CB -0.200 32.303 32.500 0.004 0.000 0.713 346 K HN 0.267 nan 8.250 nan 0.000 0.444 347 G N 0.261 109.098 108.800 0.062 0.000 2.776 347 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.209 347 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.209 347 G C 0.325 175.247 174.900 0.037 0.000 1.145 347 G CA -0.023 45.123 45.100 0.077 0.000 0.791 347 G HN 0.192 nan 8.290 nan 0.000 0.530 348 S N -0.104 115.611 115.700 0.026 0.000 2.578 348 S HA 0.374 4.844 4.470 -0.001 0.000 0.283 348 S C 1.651 176.211 174.600 -0.067 0.000 1.195 348 S CA -0.568 57.642 58.200 0.018 0.000 1.050 348 S CB 0.949 64.208 63.200 0.098 0.000 1.012 348 S HN 0.291 nan 8.310 nan 0.000 0.511 349 M N 3.070 122.544 119.600 -0.210 0.000 2.557 349 M HA 0.152 4.631 4.480 -0.001 0.000 0.259 349 M C -0.879 175.197 176.300 -0.373 0.000 1.086 349 M CA 0.781 55.877 55.300 -0.339 0.000 1.096 349 M CB -0.462 31.843 32.600 -0.493 0.000 1.424 349 M HN 0.555 nan 8.290 nan 0.000 0.488 350 Y N 2.021 122.322 120.300 0.002 0.000 2.326 350 Y HA 0.531 5.081 4.550 -0.001 0.000 0.337 350 Y C -2.277 173.625 175.900 0.003 0.000 1.023 350 Y CA -2.871 55.233 58.100 0.006 0.000 1.143 350 Y CB 0.316 38.785 38.460 0.016 0.000 1.183 350 Y HN 0.012 nan 8.280 nan 0.000 0.485 351 P HA 0.046 nan 4.420 nan 0.000 0.271 351 P C -0.773 176.571 177.300 0.073 0.000 1.218 351 P CA -0.360 62.780 63.100 0.067 0.000 0.780 351 P CB 0.608 32.341 31.700 0.054 0.000 0.901 352 N N 2.349 121.049 118.700 0.001 0.000 2.407 352 N HA 0.056 4.796 4.740 -0.001 0.000 0.250 352 N C -0.022 175.550 175.510 0.103 0.000 1.236 352 N CA 0.684 53.731 53.050 -0.005 0.000 0.879 352 N CB 0.054 38.342 38.487 -0.331 0.000 1.088 352 N HN 0.193 nan 8.380 nan 0.000 0.450 353 K N 1.890 122.420 120.400 0.216 0.000 2.541 353 K HA 0.290 4.609 4.320 -0.001 0.000 0.250 353 K C -1.311 175.477 176.600 0.313 0.000 0.950 353 K CA -0.523 55.901 56.287 0.229 0.000 0.805 353 K CB 1.641 34.231 32.500 0.149 0.000 1.166 353 K HN 0.413 nan 8.250 nan 0.000 0.430 354 F N 3.989 124.040 119.950 0.169 0.000 2.404 354 F HA 0.456 4.983 4.527 -0.001 0.000 0.354 354 F C -0.138 175.695 175.800 0.056 0.000 1.122 354 F CA -0.978 57.061 58.000 0.065 0.000 1.080 354 F CB 0.595 39.597 39.000 0.003 0.000 1.131 354 F HN 0.394 nan 8.300 nan 0.000 0.471 355 I N 6.215 126.764 120.570 -0.035 0.000 2.342 355 I HA 0.194 4.364 4.170 -0.001 0.000 0.291 355 I C -0.556 175.684 176.117 0.205 0.000 1.010 355 I CA -0.226 61.137 61.300 0.104 0.000 1.308 355 I CB 0.866 38.883 38.000 0.027 0.000 1.400 355 I HN 0.605 nan 8.210 nan 0.000 0.488 356 H N 7.210 126.449 119.070 0.281 0.000 2.991 356 H HA 0.517 5.072 4.556 -0.001 0.000 0.304 356 H C -1.364 174.183 175.328 0.365 0.000 1.040 356 H CA -0.767 55.500 56.048 0.365 0.000 1.410 356 H CB 0.815 30.847 29.762 0.449 0.000 1.529 356 H HN 0.474 nan 8.280 nan 0.000 0.509 357 L N 3.987 125.592 121.223 0.636 0.000 2.344 357 L HA 0.524 4.864 4.340 -0.001 0.000 0.272 357 L C -0.168 177.101 176.870 0.665 0.000 1.035 357 L CA -0.782 54.374 54.840 0.528 0.000 0.807 357 L CB 1.997 44.280 42.059 0.373 0.000 1.237 357 L HN 0.557 nan 8.230 nan 0.000 0.442 358 T N 0.262 115.086 114.554 0.450 0.000 2.879 358 T HA 0.321 4.670 4.350 -0.001 0.000 0.290 358 T C -1.258 173.635 174.700 0.322 0.000 0.993 358 T CA -0.461 61.842 62.100 0.339 0.000 0.975 358 T CB 1.258 70.213 68.868 0.144 0.000 0.981 358 T HN 0.357 nan 8.240 nan 0.000 0.439 359 Y N 2.936 123.398 120.300 0.270 0.000 2.330 359 Y HA 0.624 5.174 4.550 -0.001 0.000 0.336 359 Y C -0.131 175.794 175.900 0.040 0.000 1.036 359 Y CA -0.719 57.489 58.100 0.180 0.000 1.125 359 Y CB 0.855 39.490 38.460 0.290 0.000 1.194 359 Y HN 0.479 nan 8.280 nan 0.000 0.469 360 K N 4.476 124.448 120.400 -0.714 0.000 2.426 360 K HA 0.437 4.757 4.320 -0.001 0.000 0.254 360 K C -0.777 175.336 176.600 -0.813 0.000 0.936 360 K CA -0.609 55.323 56.287 -0.593 0.000 0.801 360 K CB 1.219 33.554 32.500 -0.274 0.000 1.139 360 K HN 0.793 nan 8.250 nan 0.000 0.424 361 S N 2.482 117.878 115.700 -0.507 0.000 2.563 361 S HA 0.013 4.482 4.470 -0.001 0.000 0.284 361 S C 1.509 176.016 174.600 -0.155 0.000 1.331 361 S CA 0.245 58.313 58.200 -0.218 0.000 1.047 361 S CB 1.298 64.503 63.200 0.009 0.000 0.859 361 S HN 0.767 nan 8.310 nan 0.000 0.514 362 K N 2.268 122.615 120.400 -0.088 0.000 2.097 362 K HA 0.115 4.434 4.320 -0.001 0.000 0.205 362 K C 1.100 177.677 176.600 -0.038 0.000 1.050 362 K CA 1.216 57.467 56.287 -0.059 0.000 0.938 362 K CB -0.990 31.491 32.500 -0.032 0.000 0.718 362 K HN 0.824 nan 8.250 nan 0.000 0.442 363 G N 0.371 109.158 108.800 -0.021 0.000 2.504 363 G HA2 0.351 4.310 3.960 -0.001 0.000 0.288 363 G HA3 0.351 4.310 3.960 -0.001 0.000 0.288 363 G C -0.708 174.181 174.900 -0.018 0.000 1.182 363 G CA 0.091 45.183 45.100 -0.014 0.000 0.894 363 G HN 0.358 nan 8.290 nan 0.000 0.521 364 D N -1.462 118.929 120.400 -0.015 0.000 2.795 364 D HA 0.008 4.648 4.640 -0.001 0.000 0.221 364 D C 0.634 176.926 176.300 -0.014 0.000 1.108 364 D CA 0.275 54.266 54.000 -0.015 0.000 0.832 364 D CB 1.176 41.969 40.800 -0.012 0.000 1.183 364 D HN 0.304 nan 8.370 nan 0.000 0.503 365 V N 3.341 123.245 119.914 -0.017 0.000 2.408 365 V HA 0.161 4.281 4.120 -0.001 0.000 0.267 365 V C 1.252 177.340 176.094 -0.012 0.000 1.047 365 V CA 0.114 62.406 62.300 -0.013 0.000 0.937 365 V CB 1.287 33.100 31.823 -0.017 0.000 0.999 365 V HN 0.576 nan 8.190 nan 0.000 0.472 366 K N 2.740 123.134 120.400 -0.010 0.000 2.354 366 K HA 0.241 4.560 4.320 -0.001 0.000 0.194 366 K C 0.271 176.854 176.600 -0.028 0.000 1.038 366 K CA -0.036 56.241 56.287 -0.017 0.000 1.052 366 K CB 0.486 32.978 32.500 -0.012 0.000 0.861 366 K HN 0.327 nan 8.250 nan 0.000 0.535 367 K N 1.515 121.901 120.400 -0.023 0.000 2.535 367 K HA 0.266 4.585 4.320 -0.001 0.000 0.251 367 K C -1.893 174.698 176.600 -0.015 0.000 0.942 367 K CA -0.386 55.877 56.287 -0.040 0.000 0.798 367 K CB 1.332 33.816 32.500 -0.028 0.000 1.267 367 K HN -0.201 nan 8.250 nan 0.000 0.434 368 K N 4.181 124.570 120.400 -0.019 0.000 2.292 368 K HA 0.607 4.926 4.320 -0.001 0.000 0.257 368 K C -0.566 176.077 176.600 0.073 0.000 0.940 368 K CA -0.711 55.600 56.287 0.040 0.000 0.811 368 K CB 1.739 34.284 32.500 0.075 0.000 1.120 368 K HN 0.445 nan 8.250 nan 0.000 0.428 369 I N 1.637 122.280 120.570 0.121 0.000 2.582 369 I HA 0.421 4.590 4.170 -0.001 0.000 0.292 369 I C -0.782 175.438 176.117 0.170 0.000 1.066 369 I CA -0.972 60.441 61.300 0.187 0.000 1.053 369 I CB 2.193 40.314 38.000 0.201 0.000 1.241 369 I HN 0.631 nan 8.210 nan 0.000 0.421 370 A N 7.332 130.268 122.820 0.194 0.000 2.303 370 A HA 0.837 5.157 4.320 -0.001 0.000 0.320 370 A C -0.884 176.772 177.584 0.121 0.000 1.192 370 A CA -0.461 51.668 52.037 0.154 0.000 0.821 370 A CB 0.718 19.808 19.000 0.151 0.000 1.188 370 A HN 0.675 nan 8.150 nan 0.000 0.492 371 L N 3.232 124.479 121.223 0.040 0.000 2.305 371 L HA 0.559 4.898 4.340 -0.001 0.000 0.284 371 L C -0.898 176.023 176.870 0.085 0.000 1.013 371 L CA -0.826 54.052 54.840 0.062 0.000 0.819 371 L CB 1.662 43.744 42.059 0.038 0.000 1.227 371 L HN 0.404 nan 8.230 nan 0.000 0.417 372 V N 2.032 122.003 119.914 0.094 0.000 2.487 372 V HA 0.682 4.802 4.120 -0.001 0.000 0.298 372 V C 0.381 176.504 176.094 0.048 0.000 1.028 372 V CA -0.483 61.853 62.300 0.061 0.000 0.860 372 V CB 1.762 33.643 31.823 0.096 0.000 0.991 372 V HN 0.863 nan 8.190 nan 0.000 0.427 373 G N 2.790 111.587 108.800 -0.006 0.000 2.461 373 G HA2 0.517 4.476 3.960 -0.001 0.000 0.323 373 G HA3 0.517 4.476 3.960 -0.001 0.000 0.323 373 G C -0.700 174.169 174.900 -0.053 0.000 1.229 373 G CA -0.767 44.331 45.100 -0.004 0.000 0.941 373 G HN 0.685 nan 8.290 nan 0.000 0.477 374 K N 1.130 121.511 120.400 -0.031 0.000 2.416 374 K HA 0.324 4.643 4.320 -0.001 0.000 0.283 374 K C 0.675 177.226 176.600 -0.083 0.000 1.037 374 K CA 0.071 56.323 56.287 -0.058 0.000 0.995 374 K CB 0.383 32.862 32.500 -0.035 0.000 0.938 374 K HN 0.455 nan 8.250 nan 0.000 0.475 375 G N 6.291 115.033 108.800 -0.096 0.000 4.975 375 G HA2 0.249 4.209 3.960 -0.001 0.000 0.312 375 G HA3 0.249 4.209 3.960 -0.001 0.000 0.312 375 G C -0.399 174.478 174.900 -0.037 0.000 1.425 375 G CA -0.486 44.566 45.100 -0.079 0.000 1.076 375 G HN 0.497 nan 8.290 nan 0.000 0.586 376 I N 2.715 123.263 120.570 -0.037 0.000 2.301 376 I HA 0.132 4.301 4.170 -0.001 0.000 0.292 376 I C 1.729 177.849 176.117 0.003 0.000 1.046 376 I CA -0.170 61.126 61.300 -0.006 0.000 1.282 376 I CB 0.518 38.504 38.000 -0.023 0.000 1.409 376 I HN 0.279 nan 8.210 nan 0.000 0.484 377 T N 2.758 117.339 114.554 0.046 0.000 3.023 377 T HA 0.029 4.379 4.350 -0.001 0.000 0.266 377 T C 0.243 175.047 174.700 0.174 0.000 1.093 377 T CA 0.577 62.715 62.100 0.064 0.000 1.129 377 T CB 0.048 68.928 68.868 0.021 0.000 0.899 377 T HN 0.317 nan 8.240 nan 0.000 0.491 378 F N 1.116 121.076 119.950 0.018 0.000 2.605 378 F HA 0.470 4.997 4.527 -0.001 0.000 0.320 378 F C -2.175 173.649 175.800 0.041 0.000 1.159 378 F CA -1.620 56.397 58.000 0.028 0.000 0.999 378 F CB 1.974 40.990 39.000 0.028 0.000 1.258 378 F HN -0.149 nan 8.300 nan 0.000 0.464 379 D N 2.877 122.852 120.400 -0.709 0.000 2.485 379 D HA 0.196 4.836 4.640 -0.001 0.000 0.229 379 D C 0.763 176.662 176.300 -0.669 0.000 1.101 379 D CA 0.187 53.912 54.000 -0.459 0.000 0.906 379 D CB 1.286 41.931 40.800 -0.258 0.000 1.019 379 D HN 0.483 nan 8.370 nan 0.000 0.516 380 S N 2.055 117.561 115.700 -0.322 0.000 2.489 380 S HA 0.148 4.617 4.470 -0.001 0.000 0.228 380 S C 1.711 176.281 174.600 -0.050 0.000 0.995 380 S CA 0.731 58.901 58.200 -0.050 0.000 0.934 380 S CB 0.037 63.369 63.200 0.219 0.000 0.771 380 S HN 0.703 nan 8.310 nan 0.000 0.522 381 G N 0.537 109.304 108.800 -0.054 0.000 2.258 381 G HA2 0.131 4.090 3.960 -0.001 0.000 0.233 381 G HA3 0.131 4.090 3.960 -0.001 0.000 0.233 381 G C 1.248 176.162 174.900 0.025 0.000 1.006 381 G CA 0.322 45.414 45.100 -0.014 0.000 0.620 381 G HN 1.828 nan 8.290 nan 0.000 0.511 382 G N -0.686 108.132 108.800 0.030 0.000 2.562 382 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.250 382 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.250 382 G C 0.532 175.388 174.900 -0.074 0.000 1.269 382 G CA 0.642 45.758 45.100 0.026 0.000 0.919 382 G HN 1.074 nan 8.290 nan 0.000 0.574 383 Y N 1.214 121.500 120.300 -0.022 0.000 2.256 383 Y HA -0.053 4.496 4.550 -0.001 0.000 0.288 383 Y C 2.376 178.249 175.900 -0.045 0.000 1.155 383 Y CA 1.950 60.026 58.100 -0.040 0.000 1.203 383 Y CB -0.261 38.157 38.460 -0.070 0.000 0.980 383 Y HN 0.428 nan 8.280 nan 0.000 0.530 384 N N 1.278 120.012 118.700 0.056 0.000 3.127 384 N HA 0.091 4.830 4.740 -0.001 0.000 0.317 384 N C -0.794 174.714 175.510 -0.002 0.000 1.242 384 N CA -0.176 52.881 53.050 0.013 0.000 1.203 384 N CB -0.299 38.181 38.487 -0.012 0.000 1.462 384 N HN 0.089 nan 8.380 nan 0.000 0.546 385 L N 0.882 122.098 121.223 -0.010 0.000 2.525 385 L HA -0.022 4.317 4.340 -0.001 0.000 0.278 385 L C 0.232 177.095 176.870 -0.011 0.000 1.218 385 L CA 0.236 55.063 54.840 -0.021 0.000 0.878 385 L CB 0.400 42.440 42.059 -0.032 0.000 1.127 385 L HN 0.269 nan 8.230 nan 0.000 0.492 386 K N 5.354 125.747 120.400 -0.012 0.000 2.054 386 K HA 0.197 4.516 4.320 -0.001 0.000 0.242 386 K C 0.488 177.086 176.600 -0.003 0.000 1.157 386 K CA 0.582 56.861 56.287 -0.012 0.000 1.079 386 K CB -0.006 32.478 32.500 -0.028 0.000 1.331 386 K HN 0.756 nan 8.250 nan 0.000 0.317 387 A N 1.634 124.452 122.820 -0.004 0.000 2.358 387 A HA 0.292 4.611 4.320 -0.001 0.000 0.223 387 A C 0.753 178.335 177.584 -0.003 0.000 1.218 387 A CA -0.134 51.902 52.037 -0.002 0.000 0.942 387 A CB 0.530 19.529 19.000 -0.002 0.000 1.005 387 A HN 0.566 nan 8.150 nan 0.000 0.514 388 A N 1.246 124.063 122.820 -0.004 0.000 2.407 388 A HA 0.568 4.887 4.320 -0.001 0.000 0.248 388 A C -2.483 175.099 177.584 -0.004 0.000 1.082 388 A CA -1.149 50.886 52.037 -0.005 0.000 0.785 388 A CB -0.515 18.481 19.000 -0.006 0.000 1.020 388 A HN 0.182 nan 8.150 nan 0.000 0.489 389 P HA 0.228 nan 4.420 nan 0.000 0.262 389 P C 0.969 178.269 177.300 -0.001 0.000 1.182 389 P CA 1.925 65.022 63.100 -0.004 0.000 0.761 389 P CB 0.482 32.180 31.700 -0.003 0.000 0.795 390 G N 2.459 111.254 108.800 -0.008 0.000 2.162 390 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.260 390 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.260 390 G C 1.010 175.905 174.900 -0.009 0.000 0.976 390 G CA 0.541 45.635 45.100 -0.011 0.000 0.655 390 G HN 0.592 nan 8.290 nan 0.000 0.533 391 S N -0.526 115.169 115.700 -0.009 0.000 2.527 391 S HA 0.309 4.778 4.470 -0.001 0.000 0.222 391 S C 1.450 176.034 174.600 -0.027 0.000 0.985 391 S CA 1.031 59.227 58.200 -0.008 0.000 0.921 391 S CB -0.299 62.897 63.200 -0.007 0.000 0.772 391 S HN 1.259 nan 8.310 nan 0.000 0.529 392 M N 0.135 119.710 119.600 -0.040 0.000 2.297 392 M HA -0.160 4.320 4.480 -0.001 0.000 0.200 392 M C 0.672 176.920 176.300 -0.086 0.000 0.414 392 M CA 0.269 55.526 55.300 -0.072 0.000 0.449 392 M CB -1.801 30.739 32.600 -0.099 0.000 1.436 392 M HN 0.473 nan 8.290 nan 0.000 0.912 393 I N 1.550 122.094 120.570 -0.044 0.000 2.454 393 I HA -0.262 3.908 4.170 -0.001 0.000 0.254 393 I C 2.090 178.227 176.117 0.034 0.000 1.156 393 I CA 2.340 63.627 61.300 -0.021 0.000 1.433 393 I CB -0.010 38.018 38.000 0.047 0.000 1.082 393 I HN 0.581 nan 8.210 nan 0.000 0.432 394 D N 0.693 121.091 120.400 -0.003 0.000 2.310 394 D HA -0.221 4.419 4.640 -0.001 0.000 0.212 394 D C 1.917 178.159 176.300 -0.098 0.000 0.965 394 D CA 0.829 54.826 54.000 -0.005 0.000 0.879 394 D CB -0.429 40.352 40.800 -0.032 0.000 0.921 394 D HN 0.477 nan 8.370 nan 0.000 0.510 395 L N -1.368 119.719 121.223 -0.227 0.000 2.607 395 L HA 0.204 4.544 4.340 -0.001 0.000 0.228 395 L C 1.617 178.263 176.870 -0.373 0.000 1.123 395 L CA 0.280 54.811 54.840 -0.515 0.000 0.890 395 L CB -0.019 41.556 42.059 -0.805 0.000 1.103 395 L HN -0.252 nan 8.230 nan 0.000 0.468 396 M N 0.455 119.969 119.600 -0.144 0.000 2.659 396 M HA -0.029 4.450 4.480 -0.001 0.000 0.243 396 M C 1.797 178.101 176.300 0.006 0.000 1.111 396 M CA 0.749 55.968 55.300 -0.136 0.000 1.070 396 M CB -0.803 31.479 32.600 -0.530 0.000 1.525 396 M HN 0.506 nan 8.290 nan 0.000 0.517 397 K N 0.707 121.224 120.400 0.196 0.000 2.360 397 K HA -0.170 4.150 4.320 -0.001 0.000 0.201 397 K C 1.465 178.165 176.600 0.167 0.000 1.046 397 K CA 1.291 57.700 56.287 0.204 0.000 0.940 397 K CB -0.980 31.593 32.500 0.122 0.000 0.748 397 K HN 0.491 nan 8.250 nan 0.000 0.465 398 F N 0.144 120.018 119.950 -0.127 0.000 2.773 398 F HA 0.214 4.741 4.527 -0.001 0.000 0.304 398 F C 0.723 176.499 175.800 -0.040 0.000 1.129 398 F CA -0.572 57.383 58.000 -0.075 0.000 1.378 398 F CB 0.131 39.059 39.000 -0.120 0.000 1.095 398 F HN -0.127 nan 8.300 nan 0.000 0.565 399 D N 1.755 122.073 120.400 -0.138 0.000 2.349 399 D HA -0.004 4.636 4.640 -0.001 0.000 0.224 399 D C 1.368 177.541 176.300 -0.211 0.000 1.029 399 D CA 0.601 54.415 54.000 -0.309 0.000 0.879 399 D CB 0.082 40.803 40.800 -0.131 0.000 0.906 399 D HN 0.472 nan 8.370 nan 0.000 0.528 400 M N -2.209 117.303 119.600 -0.146 0.000 2.475 400 M HA 0.395 4.875 4.480 -0.001 0.000 0.283 400 M C 1.388 177.623 176.300 -0.108 0.000 1.165 400 M CA -0.147 55.092 55.300 -0.102 0.000 0.976 400 M CB 0.162 32.730 32.600 -0.053 0.000 1.428 400 M HN -0.320 nan 8.290 nan 0.000 0.495 401 S N 1.513 117.107 115.700 -0.177 0.000 2.383 401 S HA -0.071 4.399 4.470 -0.001 0.000 0.229 401 S C 1.991 176.554 174.600 -0.060 0.000 1.030 401 S CA 1.788 59.920 58.200 -0.114 0.000 1.002 401 S CB -0.828 62.270 63.200 -0.171 0.000 0.829 401 S HN 0.790 nan 8.310 nan 0.000 0.467 402 G N 0.093 108.851 108.800 -0.071 0.000 2.404 402 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.215 402 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.215 402 G C 1.734 176.632 174.900 -0.003 0.000 1.174 402 G CA 0.952 46.043 45.100 -0.015 0.000 0.780 402 G HN 0.596 nan 8.290 nan 0.000 0.537 403 C N 1.138 120.420 119.300 -0.030 0.000 2.398 403 C HA 0.061 4.521 4.460 -0.001 0.000 0.276 403 C C 3.432 178.426 174.990 0.006 0.000 1.222 403 C CA 1.885 60.891 59.018 -0.020 0.000 1.746 403 C CB -1.084 26.625 27.740 -0.051 0.000 2.039 403 C HN 0.536 nan 8.230 nan 0.000 0.470 404 A N 0.285 123.095 122.820 -0.017 0.000 1.902 404 A HA 0.097 4.417 4.320 -0.001 0.000 0.217 404 A C 2.504 180.098 177.584 0.015 0.000 1.181 404 A CA 2.336 54.358 52.037 -0.025 0.000 0.623 404 A CB -1.215 17.743 19.000 -0.070 0.000 0.818 404 A HN 0.922 nan 8.150 nan 0.000 0.443 405 A N -0.602 122.229 122.820 0.018 0.000 1.908 405 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 405 A C 2.232 179.857 177.584 0.067 0.000 1.181 405 A CA 1.870 53.924 52.037 0.028 0.000 0.627 405 A CB -0.902 18.120 19.000 0.037 0.000 0.818 405 A HN 0.399 nan 8.150 nan 0.000 0.445 406 V N 0.029 120.003 119.914 0.101 0.000 2.358 406 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 406 V C 2.539 178.741 176.094 0.180 0.000 1.047 406 V CA 1.886 64.304 62.300 0.196 0.000 1.035 406 V CB -0.690 31.252 31.823 0.199 0.000 0.658 406 V HN 0.569 nan 8.190 nan 0.000 0.452 407 L N 0.226 121.519 121.223 0.117 0.000 2.093 407 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 407 L C 2.658 179.579 176.870 0.084 0.000 1.085 407 L CA 1.568 56.461 54.840 0.089 0.000 0.755 407 L CB -1.172 41.011 42.059 0.208 0.000 0.904 407 L HN 0.458 nan 8.230 nan 0.000 0.435 408 G N -0.685 108.199 108.800 0.140 0.000 2.421 408 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.216 408 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.216 408 G C 1.825 176.765 174.900 0.066 0.000 1.171 408 G CA 0.878 46.047 45.100 0.115 0.000 0.775 408 G HN 0.463 nan 8.290 nan 0.000 0.543 409 C N 1.057 120.388 119.300 0.052 0.000 2.413 409 C HA 0.133 4.592 4.460 -0.001 0.000 0.276 409 C C 3.433 178.423 174.990 -0.000 0.000 1.248 409 C CA 1.683 60.744 59.018 0.073 0.000 1.742 409 C CB -1.095 26.763 27.740 0.197 0.000 2.017 409 C HN 0.544 nan 8.230 nan 0.000 0.481 410 A N -1.130 121.514 122.820 -0.294 0.000 1.933 410 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 410 A C 2.025 179.388 177.584 -0.367 0.000 1.175 410 A CA 1.811 53.319 52.037 -0.882 0.000 0.628 410 A CB -1.190 16.994 19.000 -1.361 0.000 0.814 410 A HN 0.838 nan 8.150 nan 0.000 0.444 411 Y N 0.308 120.444 120.300 -0.275 0.000 2.128 411 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 411 Y C 2.519 178.375 175.900 -0.073 0.000 1.154 411 Y CA 1.803 59.806 58.100 -0.162 0.000 1.149 411 Y CB -0.847 37.537 38.460 -0.127 0.000 0.976 411 Y HN 0.367 nan 8.280 nan 0.000 0.505 412 C N -0.914 118.312 119.300 -0.124 0.000 2.429 412 C HA -0.127 4.333 4.460 -0.001 0.000 0.277 412 C C 2.819 177.700 174.990 -0.180 0.000 1.262 412 C CA 1.079 60.024 59.018 -0.122 0.000 1.733 412 C CB -1.197 26.564 27.740 0.034 0.000 2.010 412 C HN 0.516 nan 8.230 nan 0.000 0.483 413 V N 1.134 120.946 119.914 -0.171 0.000 2.453 413 V HA -0.030 4.089 4.120 -0.001 0.000 0.247 413 V C 2.590 178.439 176.094 -0.408 0.000 1.048 413 V CA 2.283 64.434 62.300 -0.249 0.000 1.049 413 V CB -1.264 30.500 31.823 -0.098 0.000 0.672 413 V HN 0.648 nan 8.190 nan 0.000 0.457 414 G N -0.989 107.621 108.800 -0.317 0.000 2.534 414 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.217 414 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.217 414 G C 1.602 176.375 174.900 -0.213 0.000 1.128 414 G CA 1.336 46.314 45.100 -0.202 0.000 0.784 414 G HN 0.485 nan 8.290 nan 0.000 0.542 415 T N 0.640 114.991 114.554 -0.338 0.000 2.983 415 T HA 0.149 4.498 4.350 -0.001 0.000 0.250 415 T C 2.295 176.895 174.700 -0.166 0.000 1.037 415 T CA 0.132 62.047 62.100 -0.307 0.000 1.142 415 T CB -0.020 68.526 68.868 -0.537 0.000 0.876 415 T HN 0.112 nan 8.240 nan 0.000 0.455 416 L N 0.409 121.542 121.223 -0.151 0.000 2.313 416 L HA 0.195 4.534 4.340 -0.001 0.000 0.214 416 L C 0.395 177.225 176.870 -0.068 0.000 1.119 416 L CA 0.425 55.219 54.840 -0.077 0.000 0.809 416 L CB -0.366 41.675 42.059 -0.029 0.000 0.933 416 L HN 0.224 nan 8.230 nan 0.000 0.449 417 K N 0.154 120.480 120.400 -0.123 0.000 3.653 417 K HA -0.134 4.186 4.320 -0.001 0.000 0.275 417 K C -2.191 174.437 176.600 0.045 0.000 0.962 417 K CA -0.295 55.985 56.287 -0.012 0.000 0.773 417 K CB -1.413 31.152 32.500 0.108 0.000 1.463 417 K HN 0.247 nan 8.250 nan 0.000 0.450 418 P HA -0.044 nan 4.420 nan 0.000 0.268 418 P C -0.150 177.247 177.300 0.162 0.000 1.208 418 P CA 0.389 63.512 63.100 0.037 0.000 0.777 418 P CB 0.649 32.337 31.700 -0.019 0.000 0.875 419 E N 1.293 121.551 120.200 0.097 0.000 2.318 419 E HA 0.121 4.471 4.350 -0.001 0.000 0.265 419 E C 0.360 177.004 176.600 0.073 0.000 1.069 419 E CA -0.577 55.874 56.400 0.085 0.000 0.893 419 E CB 0.193 29.920 29.700 0.044 0.000 1.076 419 E HN 0.379 nan 8.360 nan 0.000 0.414 420 N N -0.601 118.130 118.700 0.051 0.000 2.782 420 N HA -0.168 4.572 4.740 -0.001 0.000 0.251 420 N C -1.041 174.488 175.510 0.032 0.000 1.101 420 N CA 0.670 53.736 53.050 0.027 0.000 0.764 420 N CB -1.190 37.306 38.487 0.014 0.000 1.122 420 N HN 0.220 nan 8.380 nan 0.000 0.561 421 V N -0.031 119.925 119.914 0.070 0.000 2.925 421 V HA 0.534 4.654 4.120 -0.001 0.000 0.311 421 V C -0.906 175.239 176.094 0.084 0.000 1.104 421 V CA -0.706 61.641 62.300 0.079 0.000 0.954 421 V CB 2.547 34.425 31.823 0.092 0.000 1.022 421 V HN 0.189 nan 8.190 nan 0.000 0.427 422 E N 4.922 125.143 120.200 0.035 0.000 2.218 422 E HA 0.616 4.966 4.350 -0.001 0.000 0.263 422 E C -1.738 174.818 176.600 -0.074 0.000 0.879 422 E CA -0.591 55.790 56.400 -0.031 0.000 0.762 422 E CB 1.754 31.412 29.700 -0.070 0.000 1.166 422 E HN 0.665 nan 8.360 nan 0.000 0.415 423 I N 4.127 124.631 120.570 -0.109 0.000 2.466 423 I HA 0.281 4.451 4.170 -0.001 0.000 0.289 423 I C -0.538 175.301 176.117 -0.463 0.000 1.026 423 I CA -0.811 60.331 61.300 -0.264 0.000 1.078 423 I CB 1.624 39.452 38.000 -0.287 0.000 1.249 423 I HN 0.460 nan 8.210 nan 0.000 0.429 424 H N 6.280 125.235 119.070 -0.192 0.000 2.488 424 H HA 0.394 4.950 4.556 -0.001 0.000 0.322 424 H C -1.212 173.981 175.328 -0.225 0.000 1.078 424 H CA -0.402 55.643 56.048 -0.005 0.000 1.260 424 H CB 1.300 31.126 29.762 0.106 0.000 1.425 424 H HN 0.328 nan 8.280 nan 0.000 0.471 425 F N 3.835 123.966 119.950 0.301 0.000 2.361 425 F HA 0.340 4.866 4.527 -0.001 0.000 0.364 425 F C 0.062 175.949 175.800 0.145 0.000 1.117 425 F CA -0.550 57.565 58.000 0.191 0.000 1.071 425 F CB 0.957 40.059 39.000 0.170 0.000 1.188 425 F HN 0.172 nan 8.300 nan 0.000 0.464 426 L N 2.594 123.912 121.223 0.157 0.000 2.362 426 L HA 0.728 5.067 4.340 -0.001 0.000 0.271 426 L C -0.290 176.420 176.870 -0.267 0.000 1.002 426 L CA -0.731 54.066 54.840 -0.071 0.000 0.818 426 L CB 2.256 44.292 42.059 -0.039 0.000 1.298 426 L HN 0.526 nan 8.230 nan 0.000 0.420 427 S N 1.445 116.771 115.700 -0.624 0.000 2.626 427 S HA 0.611 5.080 4.470 -0.001 0.000 0.275 427 S C -0.669 173.342 174.600 -0.982 0.000 1.175 427 S CA -0.462 57.383 58.200 -0.592 0.000 0.982 427 S CB 1.537 64.576 63.200 -0.269 0.000 1.093 427 S HN 0.695 nan 8.310 nan 0.000 0.472 428 A N 4.765 126.992 122.820 -0.989 0.000 2.797 428 A HA 0.522 4.841 4.320 -0.001 0.000 0.296 428 A C 0.080 177.392 177.584 -0.454 0.000 1.580 428 A CA -0.263 51.155 52.037 -1.031 0.000 1.277 428 A CB -0.553 17.616 19.000 -1.385 0.000 1.101 428 A HN 0.796 nan 8.150 nan 0.000 0.562 429 V N 2.477 122.328 119.914 -0.105 0.000 2.530 429 V HA 0.430 4.549 4.120 -0.001 0.000 0.282 429 V C 0.630 176.881 176.094 0.260 0.000 1.048 429 V CA -0.029 62.311 62.300 0.067 0.000 0.997 429 V CB -0.345 31.493 31.823 0.026 0.000 0.987 429 V HN 1.180 nan 8.190 nan 0.000 0.477 430 C N 2.333 121.747 119.300 0.189 0.000 3.284 430 C HA 0.765 5.224 4.460 -0.001 0.000 0.348 430 C C -0.881 174.184 174.990 0.124 0.000 1.448 430 C CA -0.947 58.173 59.018 0.169 0.000 1.223 430 C CB 1.585 29.435 27.740 0.184 0.000 1.588 430 C HN 0.866 nan 8.230 nan 0.000 0.451 431 E N 0.672 120.953 120.200 0.135 0.000 2.238 431 E HA 0.498 4.847 4.350 -0.001 0.000 0.267 431 E C -1.486 175.196 176.600 0.136 0.000 0.887 431 E CA -0.319 56.178 56.400 0.161 0.000 0.769 431 E CB 1.546 31.392 29.700 0.244 0.000 1.187 431 E HN 0.645 nan 8.360 nan 0.000 0.416 432 N N 4.686 123.468 118.700 0.137 0.000 2.546 432 N HA 0.244 4.983 4.740 -0.001 0.000 0.238 432 N C -1.214 174.386 175.510 0.150 0.000 0.984 432 N CA -0.181 52.942 53.050 0.122 0.000 0.935 432 N CB 0.449 38.989 38.487 0.089 0.000 1.122 432 N HN 0.412 nan 8.380 nan 0.000 0.510 433 M N 1.359 121.043 119.600 0.140 0.000 2.755 433 M HA 0.495 4.975 4.480 -0.001 0.000 0.298 433 M C -0.676 175.644 176.300 0.033 0.000 1.251 433 M CA -1.048 54.317 55.300 0.108 0.000 0.817 433 M CB 1.616 34.274 32.600 0.098 0.000 1.760 433 M HN -0.046 nan 8.290 nan 0.000 0.473 434 V N 0.583 120.465 119.914 -0.053 0.000 2.417 434 V HA 0.721 4.840 4.120 -0.001 0.000 0.291 434 V C -0.154 175.869 176.094 -0.119 0.000 1.024 434 V CA -0.229 61.930 62.300 -0.235 0.000 0.861 434 V CB 1.436 33.041 31.823 -0.364 0.000 0.985 434 V HN 0.955 nan 8.190 nan 0.000 0.436 435 S N 2.877 118.557 115.700 -0.033 0.000 2.611 435 S HA 0.353 4.822 4.470 -0.001 0.000 0.268 435 S C 0.664 175.372 174.600 0.179 0.000 1.156 435 S CA -0.252 57.983 58.200 0.059 0.000 0.817 435 S CB 1.756 64.991 63.200 0.057 0.000 1.122 435 S HN 0.864 nan 8.310 nan 0.000 0.466 436 K N 1.389 121.863 120.400 0.123 0.000 2.281 436 K HA -0.006 4.314 4.320 -0.001 0.000 0.203 436 K C 0.815 177.481 176.600 0.110 0.000 1.046 436 K CA 2.078 58.437 56.287 0.120 0.000 0.938 436 K CB -0.506 32.031 32.500 0.062 0.000 0.737 436 K HN 0.498 nan 8.250 nan 0.000 0.458 437 N N 0.260 119.023 118.700 0.105 0.000 2.280 437 N HA 0.069 4.808 4.740 -0.001 0.000 0.192 437 N C -0.673 174.913 175.510 0.127 0.000 1.109 437 N CA -0.348 52.753 53.050 0.084 0.000 0.855 437 N CB 0.655 39.171 38.487 0.048 0.000 0.974 437 N HN 0.044 nan 8.380 nan 0.000 0.482 438 S N 0.845 116.674 115.700 0.215 0.000 2.593 438 S HA 0.053 4.523 4.470 -0.001 0.000 0.269 438 S C -0.170 174.622 174.600 0.320 0.000 1.334 438 S CA -0.654 57.725 58.200 0.298 0.000 1.015 438 S CB 0.233 63.690 63.200 0.429 0.000 0.912 438 S HN 0.280 nan 8.310 nan 0.000 0.541 439 Y N 1.308 121.666 120.300 0.097 0.000 2.385 439 Y HA 0.515 5.065 4.550 -0.001 0.000 0.346 439 Y C 0.123 176.064 175.900 0.067 0.000 1.270 439 Y CA -0.954 57.181 58.100 0.059 0.000 1.472 439 Y CB 0.158 38.644 38.460 0.044 0.000 1.354 439 Y HN 0.477 nan 8.280 nan 0.000 0.611 440 R N 1.714 122.128 120.500 -0.144 0.000 2.854 440 R HA 0.503 4.842 4.340 -0.001 0.000 0.271 440 R C -2.704 173.404 176.300 -0.320 0.000 0.996 440 R CA -2.237 53.698 56.100 -0.274 0.000 0.961 440 R CB 1.269 31.421 30.300 -0.246 0.000 1.182 440 R HN 0.458 nan 8.270 nan 0.000 0.479 441 P HA 0.025 nan 4.420 nan 0.000 0.268 441 P C 0.496 177.715 177.300 -0.135 0.000 1.204 441 P CA 0.758 63.744 63.100 -0.190 0.000 0.768 441 P CB 0.755 32.379 31.700 -0.127 0.000 0.842 442 G N 2.113 110.857 108.800 -0.094 0.000 2.284 442 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.230 442 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.230 442 G C -0.036 174.838 174.900 -0.042 0.000 1.021 442 G CA -0.238 44.824 45.100 -0.063 0.000 0.619 442 G HN 0.511 nan 8.290 nan 0.000 0.510 443 D N 0.742 121.117 120.400 -0.042 0.000 2.472 443 D HA 0.413 5.052 4.640 -0.001 0.000 0.237 443 D C 0.712 177.041 176.300 0.048 0.000 1.141 443 D CA 0.508 54.514 54.000 0.010 0.000 0.875 443 D CB 0.682 41.519 40.800 0.061 0.000 1.192 443 D HN 0.401 nan 8.370 nan 0.000 0.450 444 I N 3.126 123.728 120.570 0.053 0.000 2.362 444 I HA 0.307 4.477 4.170 -0.001 0.000 0.289 444 I C 0.241 176.410 176.117 0.087 0.000 0.994 444 I CA -0.667 60.680 61.300 0.078 0.000 1.158 444 I CB 0.802 38.844 38.000 0.070 0.000 1.315 444 I HN 0.198 nan 8.210 nan 0.000 0.451 445 I N 1.843 122.480 120.570 0.111 0.000 2.846 445 I HA 0.661 4.831 4.170 -0.001 0.000 0.307 445 I C -0.757 175.426 176.117 0.109 0.000 1.053 445 I CA -0.472 60.891 61.300 0.105 0.000 1.050 445 I CB 2.397 40.468 38.000 0.118 0.000 1.239 445 I HN 0.281 nan 8.210 nan 0.000 0.439 446 T N 3.344 117.952 114.554 0.091 0.000 2.786 446 T HA 0.653 5.003 4.350 -0.001 0.000 0.283 446 T C 0.144 174.902 174.700 0.097 0.000 0.992 446 T CA -0.384 61.773 62.100 0.095 0.000 0.954 446 T CB 1.388 70.300 68.868 0.072 0.000 0.934 446 T HN 0.838 nan 8.240 nan 0.000 0.440 447 A N 2.195 125.094 122.820 0.131 0.000 2.327 447 A HA 0.485 4.805 4.320 -0.001 0.000 0.255 447 A C 1.650 179.299 177.584 0.108 0.000 1.099 447 A CA -0.204 51.907 52.037 0.123 0.000 0.801 447 A CB 0.044 19.163 19.000 0.197 0.000 1.062 447 A HN 0.947 nan 8.150 nan 0.000 0.496 448 S N 0.267 116.022 115.700 0.093 0.000 2.507 448 S HA -0.148 4.322 4.470 -0.001 0.000 0.235 448 S C 0.888 175.532 174.600 0.073 0.000 0.988 448 S CA 1.101 59.347 58.200 0.076 0.000 0.944 448 S CB -0.541 62.702 63.200 0.071 0.000 0.762 448 S HN 0.875 nan 8.310 nan 0.000 0.526 449 N N 0.898 119.661 118.700 0.104 0.000 2.322 449 N HA 0.255 4.994 4.740 -0.001 0.000 0.194 449 N C 1.191 176.727 175.510 0.043 0.000 1.126 449 N CA 0.529 53.618 53.050 0.065 0.000 0.845 449 N CB -0.280 38.245 38.487 0.063 0.000 0.976 449 N HN 0.534 nan 8.380 nan 0.000 0.475 450 G N 0.059 108.896 108.800 0.060 0.000 2.217 450 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.246 450 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.246 450 G C -0.213 174.720 174.900 0.054 0.000 0.990 450 G CA 0.042 45.169 45.100 0.045 0.000 0.627 450 G HN 0.452 nan 8.290 nan 0.000 0.522 451 K N 2.301 122.747 120.400 0.076 0.000 2.368 451 K HA 0.428 4.747 4.320 -0.001 0.000 0.282 451 K C 0.827 177.505 176.600 0.129 0.000 1.035 451 K CA 0.635 56.966 56.287 0.074 0.000 0.973 451 K CB 0.600 33.117 32.500 0.027 0.000 0.957 451 K HN 0.402 nan 8.250 nan 0.000 0.474 452 T N 0.535 115.152 114.554 0.104 0.000 2.856 452 T HA 0.511 4.860 4.350 -0.001 0.000 0.292 452 T C 0.173 174.971 174.700 0.165 0.000 0.980 452 T CA -0.751 61.424 62.100 0.125 0.000 1.091 452 T CB 0.412 69.338 68.868 0.098 0.000 0.936 452 T HN 0.340 nan 8.240 nan 0.000 0.503 453 I N 1.947 122.632 120.570 0.193 0.000 2.466 453 I HA 0.329 4.499 4.170 -0.001 0.000 0.289 453 I C 0.131 176.355 176.117 0.178 0.000 1.026 453 I CA -0.794 60.652 61.300 0.243 0.000 1.078 453 I CB 2.126 40.325 38.000 0.332 0.000 1.249 453 I HN 0.742 nan 8.210 nan 0.000 0.429 454 E N 6.016 126.310 120.200 0.157 0.000 2.152 454 E HA 0.301 4.650 4.350 -0.001 0.000 0.285 454 E C -1.052 175.594 176.600 0.077 0.000 1.043 454 E CA -0.592 55.875 56.400 0.111 0.000 0.839 454 E CB 1.149 30.917 29.700 0.114 0.000 1.069 454 E HN 0.371 nan 8.360 nan 0.000 0.399 455 V N 5.001 124.949 119.914 0.056 0.000 2.439 455 V HA 0.134 4.254 4.120 -0.001 0.000 0.271 455 V C 1.187 177.262 176.094 -0.031 0.000 1.040 455 V CA 0.686 62.995 62.300 0.014 0.000 1.002 455 V CB 1.163 32.984 31.823 -0.004 0.000 1.000 455 V HN 0.933 nan 8.190 nan 0.000 0.477 456 G N 3.847 112.623 108.800 -0.040 0.000 2.796 456 G HA2 0.048 4.008 3.960 -0.001 0.000 0.210 456 G HA3 0.048 4.008 3.960 -0.001 0.000 0.210 456 G C 0.507 175.368 174.900 -0.064 0.000 1.146 456 G CA 0.090 45.164 45.100 -0.043 0.000 0.779 456 G HN 0.604 nan 8.290 nan 0.000 0.535 457 N N -0.071 118.580 118.700 -0.081 0.000 2.697 457 N HA 0.019 4.759 4.740 -0.001 0.000 0.271 457 N C 0.973 176.428 175.510 -0.092 0.000 1.149 457 N CA 0.330 53.333 53.050 -0.079 0.000 0.939 457 N CB 1.049 39.505 38.487 -0.052 0.000 1.534 457 N HN -0.026 nan 8.380 nan 0.000 0.556 458 T N -0.928 113.535 114.554 -0.153 0.000 3.098 458 T HA -0.081 4.269 4.350 -0.001 0.000 0.266 458 T C 0.905 175.640 174.700 0.059 0.000 1.145 458 T CA 1.051 63.043 62.100 -0.180 0.000 1.092 458 T CB 0.101 68.757 68.868 -0.353 0.000 0.908 458 T HN 0.335 nan 8.240 nan 0.000 0.526 459 D N 1.278 121.687 120.400 0.016 0.000 2.350 459 D HA 0.274 4.914 4.640 -0.001 0.000 0.213 459 D C 1.392 177.704 176.300 0.019 0.000 1.031 459 D CA 0.163 54.178 54.000 0.024 0.000 0.861 459 D CB -0.249 40.551 40.800 0.000 0.000 0.926 459 D HN 0.519 nan 8.370 nan 0.000 0.520 460 A N 1.176 124.000 122.820 0.006 0.000 3.019 460 A HA 0.075 4.395 4.320 -0.001 0.000 0.262 460 A C 1.551 179.136 177.584 0.001 0.000 1.509 460 A CA -0.145 51.877 52.037 -0.024 0.000 1.159 460 A CB -0.447 18.502 19.000 -0.085 0.000 1.042 460 A HN 0.202 nan 8.150 nan 0.000 0.641 461 E N 0.044 120.280 120.200 0.059 0.000 2.230 461 E HA -0.064 4.286 4.350 -0.001 0.000 0.192 461 E C 1.576 178.189 176.600 0.022 0.000 0.987 461 E CA 1.268 57.719 56.400 0.086 0.000 0.841 461 E CB -0.894 28.880 29.700 0.123 0.000 0.783 461 E HN 0.364 nan 8.360 nan 0.000 0.481 462 G N 2.744 111.547 108.800 0.005 0.000 2.446 462 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.217 462 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.217 462 G C 1.879 176.777 174.900 -0.003 0.000 1.168 462 G CA 1.360 46.458 45.100 -0.002 0.000 0.771 462 G HN 0.472 nan 8.290 nan 0.000 0.551 463 R N 0.241 120.729 120.500 -0.020 0.000 2.189 463 R HA 0.208 4.548 4.340 -0.001 0.000 0.218 463 R C 2.196 178.537 176.300 0.069 0.000 1.074 463 R CA 0.698 56.811 56.100 0.021 0.000 0.991 463 R CB -0.508 29.755 30.300 -0.062 0.000 0.883 463 R HN 0.385 nan 8.270 nan 0.000 0.457 464 L N 1.657 122.881 121.223 0.001 0.000 2.072 464 L HA -0.086 4.254 4.340 -0.001 0.000 0.205 464 L C 2.781 179.651 176.870 0.001 0.000 1.079 464 L CA 1.844 56.699 54.840 0.024 0.000 0.752 464 L CB -0.766 41.308 42.059 0.024 0.000 0.906 464 L HN 0.400 nan 8.230 nan 0.000 0.436 465 T N -1.942 112.616 114.554 0.006 0.000 2.857 465 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 465 T C 1.885 176.520 174.700 -0.109 0.000 1.048 465 T CA 0.768 62.853 62.100 -0.026 0.000 1.139 465 T CB -0.482 68.364 68.868 -0.036 0.000 0.874 465 T HN 0.184 nan 8.240 nan 0.000 0.455 466 L N 1.049 122.231 121.223 -0.068 0.000 2.093 466 L HA 0.056 4.395 4.340 -0.001 0.000 0.208 466 L C 3.366 180.175 176.870 -0.102 0.000 1.085 466 L CA 1.018 55.826 54.840 -0.054 0.000 0.755 466 L CB -0.873 41.193 42.059 0.011 0.000 0.904 466 L HN 0.387 nan 8.230 nan 0.000 0.435 467 A N 0.153 122.842 122.820 -0.219 0.000 1.873 467 A HA -0.284 4.035 4.320 -0.001 0.000 0.218 467 A C 2.012 179.396 177.584 -0.335 0.000 1.193 467 A CA 2.335 53.995 52.037 -0.629 0.000 0.629 467 A CB -0.598 17.603 19.000 -1.332 0.000 0.826 467 A HN 0.367 nan 8.150 nan 0.000 0.447 468 D N -0.548 119.752 120.400 -0.166 0.000 2.149 468 D HA 0.050 4.690 4.640 -0.001 0.000 0.201 468 D C 2.269 178.609 176.300 0.067 0.000 0.972 468 D CA 1.274 55.265 54.000 -0.015 0.000 0.835 468 D CB -0.358 40.487 40.800 0.074 0.000 0.966 468 D HN 0.411 nan 8.370 nan 0.000 0.476 469 A N 0.794 123.655 122.820 0.068 0.000 1.940 469 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 469 A C 2.373 180.068 177.584 0.185 0.000 1.176 469 A CA 0.907 53.067 52.037 0.204 0.000 0.631 469 A CB -0.687 18.336 19.000 0.039 0.000 0.814 469 A HN 0.205 nan 8.150 nan 0.000 0.446 470 L N -0.842 120.428 121.223 0.079 0.000 2.056 470 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 470 L C 2.518 179.428 176.870 0.067 0.000 1.078 470 L CA 0.884 55.759 54.840 0.057 0.000 0.749 470 L CB -0.478 41.557 42.059 -0.039 0.000 0.901 470 L HN 0.239 nan 8.230 nan 0.000 0.433 471 V N -0.924 119.038 119.914 0.080 0.000 2.343 471 V HA -0.344 3.776 4.120 -0.001 0.000 0.247 471 V C 2.205 178.339 176.094 0.066 0.000 1.051 471 V CA 1.876 64.220 62.300 0.073 0.000 1.036 471 V CB -0.628 31.253 31.823 0.097 0.000 0.654 471 V HN 0.400 nan 8.190 nan 0.000 0.451 472 Y N 1.207 121.488 120.300 -0.031 0.000 2.097 472 Y HA -0.258 4.291 4.550 -0.001 0.000 0.282 472 Y C 2.422 178.286 175.900 -0.060 0.000 1.152 472 Y CA 1.865 59.921 58.100 -0.075 0.000 1.136 472 Y CB -0.519 37.855 38.460 -0.144 0.000 0.975 472 Y HN 0.163 nan 8.280 nan 0.000 0.498 473 A N 0.147 123.084 122.820 0.195 0.000 1.873 473 A HA -0.316 4.003 4.320 -0.001 0.000 0.218 473 A C 2.182 179.748 177.584 -0.030 0.000 1.193 473 A CA 2.151 54.234 52.037 0.076 0.000 0.629 473 A CB -1.082 18.000 19.000 0.137 0.000 0.826 473 A HN 0.655 nan 8.150 nan 0.000 0.447 474 E N -0.288 119.906 120.200 -0.011 0.000 2.160 474 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 474 E C 1.855 178.409 176.600 -0.077 0.000 0.991 474 E CA 1.370 57.753 56.400 -0.029 0.000 0.810 474 E CB -0.096 29.590 29.700 -0.023 0.000 0.742 474 E HN 0.621 nan 8.360 nan 0.000 0.466 475 K N -0.005 120.318 120.400 -0.127 0.000 2.362 475 K HA -0.076 4.243 4.320 -0.001 0.000 0.200 475 K C 1.808 178.288 176.600 -0.199 0.000 1.046 475 K CA 0.563 56.750 56.287 -0.166 0.000 0.952 475 K CB 0.042 32.409 32.500 -0.223 0.000 0.753 475 K HN 0.249 nan 8.250 nan 0.000 0.466 476 L N -0.136 120.946 121.223 -0.234 0.000 2.465 476 L HA 0.037 4.377 4.340 -0.001 0.000 0.224 476 L C 0.893 177.691 176.870 -0.119 0.000 1.145 476 L CA 0.357 55.055 54.840 -0.237 0.000 0.834 476 L CB -0.499 41.323 42.059 -0.395 0.000 0.944 476 L HN 0.314 nan 8.230 nan 0.000 0.451 477 G N 1.515 110.268 108.800 -0.079 0.000 2.353 477 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.294 477 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.294 477 G C -0.008 174.884 174.900 -0.013 0.000 1.077 477 G CA 0.234 45.310 45.100 -0.040 0.000 1.098 477 G HN 0.248 nan 8.290 nan 0.000 0.511 478 V N -3.042 116.872 119.914 0.000 0.000 3.096 478 V HA 0.747 4.866 4.120 -0.001 0.000 0.319 478 V C 0.996 177.075 176.094 -0.025 0.000 1.082 478 V CA 0.034 62.350 62.300 0.027 0.000 1.022 478 V CB 1.803 33.681 31.823 0.092 0.000 1.103 478 V HN 0.101 nan 8.190 nan 0.000 0.455 479 D N -0.556 119.784 120.400 -0.100 0.000 2.216 479 D HA 0.098 4.738 4.640 -0.001 0.000 0.208 479 D C -0.422 175.680 176.300 -0.331 0.000 0.960 479 D CA 1.772 55.588 54.000 -0.306 0.000 0.861 479 D CB 0.224 40.700 40.800 -0.540 0.000 0.985 479 D HN 0.619 nan 8.370 nan 0.000 0.493 480 Y N -0.280 120.102 120.300 0.136 0.000 2.477 480 Y HA 0.480 5.030 4.550 -0.001 0.000 0.347 480 Y C -0.134 175.876 175.900 0.183 0.000 0.981 480 Y CA -0.981 57.226 58.100 0.179 0.000 1.033 480 Y CB 1.768 40.394 38.460 0.277 0.000 1.245 480 Y HN -0.302 nan 8.280 nan 0.000 0.455 481 I N 3.322 124.120 120.570 0.381 0.000 2.418 481 I HA 0.542 4.712 4.170 -0.001 0.000 0.287 481 I C -1.102 175.179 176.117 0.274 0.000 1.008 481 I CA -0.984 60.511 61.300 0.326 0.000 1.104 481 I CB 1.662 39.875 38.000 0.355 0.000 1.264 481 I HN 0.212 nan 8.210 nan 0.000 0.438 482 V N 4.664 124.676 119.914 0.164 0.000 2.409 482 V HA 0.321 4.441 4.120 -0.001 0.000 0.291 482 V C -0.661 175.494 176.094 0.103 0.000 1.020 482 V CA -0.571 61.738 62.300 0.015 0.000 0.848 482 V CB 1.838 33.541 31.823 -0.200 0.000 0.990 482 V HN 0.859 nan 8.190 nan 0.000 0.430 483 D N 4.036 124.528 120.400 0.154 0.000 2.198 483 D HA 0.669 5.308 4.640 -0.001 0.000 0.247 483 D C -0.632 175.758 176.300 0.150 0.000 1.010 483 D CA -0.569 53.557 54.000 0.209 0.000 0.880 483 D CB 2.413 43.427 40.800 0.357 0.000 1.209 483 D HN 0.525 nan 8.370 nan 0.000 0.451 484 I N 0.921 121.567 120.570 0.126 0.000 2.499 484 I HA 0.719 4.889 4.170 -0.001 0.000 0.288 484 I C -1.754 174.416 176.117 0.089 0.000 1.048 484 I CA -0.544 60.809 61.300 0.088 0.000 1.062 484 I CB 1.239 39.276 38.000 0.061 0.000 1.238 484 I HN 0.788 nan 8.210 nan 0.000 0.426 485 A N 3.446 126.320 122.820 0.090 0.000 2.589 485 A HA 0.572 4.891 4.320 -0.001 0.000 0.296 485 A C -0.439 177.159 177.584 0.023 0.000 1.062 485 A CA -0.489 51.588 52.037 0.066 0.000 0.686 485 A CB 1.402 20.493 19.000 0.153 0.000 1.282 485 A HN 0.671 nan 8.150 nan 0.000 0.404 486 T N 1.093 115.599 114.554 -0.080 0.000 4.104 486 T HA 0.324 4.674 4.350 -0.001 0.000 0.285 486 T C 0.683 175.371 174.700 -0.019 0.000 1.346 486 T CA -0.035 61.988 62.100 -0.127 0.000 1.158 486 T CB -0.301 68.283 68.868 -0.474 0.000 1.290 486 T HN 0.535 nan 8.240 nan 0.000 0.975 487 L N 2.602 123.868 121.223 0.072 0.000 2.221 487 L HA 0.307 4.646 4.340 -0.001 0.000 0.202 487 L C 1.114 178.042 176.870 0.096 0.000 1.074 487 L CA 1.113 56.013 54.840 0.100 0.000 0.795 487 L CB 0.166 42.343 42.059 0.196 0.000 0.960 487 L HN 0.791 nan 8.230 nan 0.000 0.458 488 T N -4.346 110.282 114.554 0.124 0.000 2.881 488 T HA 0.478 4.828 4.350 -0.001 0.000 0.291 488 T C 1.025 175.813 174.700 0.147 0.000 0.990 488 T CA -0.324 61.848 62.100 0.121 0.000 0.976 488 T CB 1.275 70.216 68.868 0.122 0.000 0.970 488 T HN 0.152 nan 8.240 nan 0.000 0.438 489 G N 2.002 110.887 108.800 0.141 0.000 2.507 489 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.221 489 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.221 489 G C 1.645 176.673 174.900 0.214 0.000 1.119 489 G CA 0.804 46.004 45.100 0.168 0.000 0.751 489 G HN 1.220 nan 8.290 nan 0.000 0.574 490 A N 0.371 123.308 122.820 0.196 0.000 2.084 490 A HA -0.042 4.278 4.320 -0.001 0.000 0.221 490 A C 2.361 180.091 177.584 0.244 0.000 1.161 490 A CA 1.852 54.031 52.037 0.236 0.000 0.653 490 A CB -0.317 18.774 19.000 0.151 0.000 0.802 490 A HN 0.320 nan 8.150 nan 0.000 0.457 491 M N -0.602 119.117 119.600 0.198 0.000 2.149 491 M HA -0.107 4.373 4.480 -0.001 0.000 0.261 491 M C 1.997 178.359 176.300 0.104 0.000 1.064 491 M CA 1.200 56.598 55.300 0.164 0.000 1.102 491 M CB -1.405 31.287 32.600 0.153 0.000 1.369 491 M HN 0.434 nan 8.290 nan 0.000 0.408 492 L N -1.796 119.469 121.223 0.069 0.000 2.191 492 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 492 L C 1.898 178.627 176.870 -0.235 0.000 1.103 492 L CA 1.218 55.990 54.840 -0.114 0.000 0.769 492 L CB -0.590 41.328 42.059 -0.236 0.000 0.908 492 L HN 0.239 nan 8.230 nan 0.000 0.438 493 Y N -1.705 118.603 120.300 0.013 0.000 2.478 493 Y HA -0.032 4.518 4.550 -0.001 0.000 0.261 493 Y C 2.646 178.544 175.900 -0.002 0.000 1.127 493 Y CA 0.585 58.684 58.100 -0.002 0.000 1.288 493 Y CB 0.097 38.557 38.460 0.001 0.000 1.084 493 Y HN 0.198 nan 8.280 nan 0.000 0.530 494 S N -0.839 114.942 115.700 0.135 0.000 2.438 494 S HA 0.060 4.530 4.470 -0.001 0.000 0.220 494 S C 1.472 176.068 174.600 -0.006 0.000 1.045 494 S CA 0.438 58.684 58.200 0.076 0.000 0.940 494 S CB -0.522 62.748 63.200 0.118 0.000 0.863 494 S HN 0.320 nan 8.310 nan 0.000 0.539 495 L N 0.889 122.112 121.223 0.001 0.000 2.537 495 L HA 0.460 4.800 4.340 -0.001 0.000 0.224 495 L C 1.510 178.340 176.870 -0.066 0.000 1.065 495 L CA 0.354 55.158 54.840 -0.060 0.000 0.860 495 L CB -0.195 41.870 42.059 0.010 0.000 1.086 495 L HN 0.730 nan 8.230 nan 0.000 0.482 496 G N 0.847 109.627 108.800 -0.032 0.000 2.482 496 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.214 496 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.214 496 G C 0.513 175.421 174.900 0.013 0.000 1.271 496 G CA 0.071 45.143 45.100 -0.048 0.000 0.944 496 G HN 0.138 nan 8.290 nan 0.000 0.568 497 T N -2.354 112.222 114.554 0.036 0.000 3.081 497 T HA 0.428 4.778 4.350 -0.001 0.000 0.250 497 T C 2.038 176.800 174.700 0.103 0.000 1.100 497 T CA 1.790 63.955 62.100 0.108 0.000 1.038 497 T CB 0.341 69.311 68.868 0.170 0.000 0.962 497 T HN 0.671 nan 8.240 nan 0.000 0.516 498 S N -0.335 115.440 115.700 0.125 0.000 2.460 498 S HA 0.309 4.779 4.470 -0.001 0.000 0.226 498 S C -0.113 174.695 174.600 0.346 0.000 1.057 498 S CA -0.228 58.114 58.200 0.237 0.000 0.948 498 S CB -0.029 63.352 63.200 0.302 0.000 0.822 498 S HN 0.618 nan 8.310 nan 0.000 0.512 499 Y N 0.978 121.280 120.300 0.005 0.000 2.393 499 Y HA 0.645 5.195 4.550 -0.001 0.000 0.341 499 Y C 0.296 176.183 175.900 -0.022 0.000 0.988 499 Y CA -1.322 56.808 58.100 0.050 0.000 1.078 499 Y CB 1.195 39.706 38.460 0.084 0.000 1.203 499 Y HN 0.142 nan 8.280 nan 0.000 0.453 500 A N 1.957 124.823 122.820 0.077 0.000 2.287 500 A HA 0.657 4.977 4.320 -0.001 0.000 0.273 500 A C 0.322 177.983 177.584 0.128 0.000 1.091 500 A CA 0.021 52.061 52.037 0.005 0.000 0.817 500 A CB 0.145 19.127 19.000 -0.029 0.000 1.069 500 A HN 0.852 nan 8.150 nan 0.000 0.492 501 G N -1.078 107.777 108.800 0.092 0.000 2.371 501 G HA2 0.526 4.486 3.960 -0.001 0.000 0.326 501 G HA3 0.526 4.486 3.960 -0.001 0.000 0.326 501 G C -1.006 173.855 174.900 -0.064 0.000 1.127 501 G CA -0.286 44.831 45.100 0.028 0.000 0.885 501 G HN 1.213 nan 8.290 nan 0.000 0.477 502 V N 2.211 122.019 119.914 -0.177 0.000 2.555 502 V HA 0.843 4.963 4.120 -0.001 0.000 0.302 502 V C -1.231 174.716 176.094 -0.245 0.000 1.038 502 V CA -0.903 61.301 62.300 -0.159 0.000 0.887 502 V CB 1.080 32.809 31.823 -0.158 0.000 0.991 502 V HN 0.555 nan 8.190 nan 0.000 0.434 503 F N 4.064 123.994 119.950 -0.032 0.000 2.593 503 F HA 0.980 5.506 4.527 -0.001 0.000 0.320 503 F C 0.675 176.352 175.800 -0.205 0.000 1.060 503 F CA -0.048 57.989 58.000 0.061 0.000 0.940 503 F CB 2.569 41.661 39.000 0.154 0.000 1.268 503 F HN 0.791 nan 8.300 nan 0.000 0.475 504 G N 0.448 109.288 108.800 0.067 0.000 2.506 504 G HA2 0.270 4.230 3.960 -0.001 0.000 0.292 504 G HA3 0.270 4.230 3.960 -0.001 0.000 0.292 504 G C -1.290 173.663 174.900 0.088 0.000 1.425 504 G CA -0.900 44.060 45.100 -0.234 0.000 0.788 504 G HN 0.615 nan 8.290 nan 0.000 0.490 505 N N -0.479 118.334 118.700 0.188 0.000 2.203 505 N HA 0.103 4.843 4.740 -0.001 0.000 0.207 505 N C -0.052 175.562 175.510 0.173 0.000 1.130 505 N CA -0.317 52.905 53.050 0.286 0.000 0.861 505 N CB 0.659 39.400 38.487 0.423 0.000 1.005 505 N HN 0.417 nan 8.380 nan 0.000 0.507 506 N N 0.101 118.851 118.700 0.084 0.000 2.519 506 N HA 0.031 4.770 4.740 -0.001 0.000 0.291 506 N C -0.519 174.946 175.510 -0.076 0.000 1.107 506 N CA 0.022 53.097 53.050 0.042 0.000 0.904 506 N CB 1.891 40.431 38.487 0.089 0.000 1.500 506 N HN -0.074 nan 8.380 nan 0.000 0.510 507 E N 1.210 121.364 120.200 -0.076 0.000 2.077 507 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 507 E C 1.363 177.819 176.600 -0.240 0.000 0.989 507 E CA 1.790 58.062 56.400 -0.213 0.000 0.800 507 E CB 0.025 29.663 29.700 -0.104 0.000 0.746 507 E HN 0.673 nan 8.360 nan 0.000 0.452 508 E N -0.044 120.086 120.200 -0.117 0.000 2.058 508 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 508 E C 2.145 178.655 176.600 -0.150 0.000 0.997 508 E CA 1.137 57.481 56.400 -0.094 0.000 0.801 508 E CB -0.768 28.934 29.700 0.004 0.000 0.746 508 E HN 0.373 nan 8.360 nan 0.000 0.450 509 L N 0.444 121.576 121.223 -0.151 0.000 2.042 509 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 509 L C 2.248 178.904 176.870 -0.357 0.000 1.076 509 L CA 1.655 56.325 54.840 -0.285 0.000 0.749 509 L CB -0.572 41.345 42.059 -0.235 0.000 0.893 509 L HN 0.224 nan 8.230 nan 0.000 0.432 510 I N -0.119 120.204 120.570 -0.412 0.000 2.208 510 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 510 I C 2.135 177.948 176.117 -0.506 0.000 1.097 510 I CA 1.310 62.268 61.300 -0.570 0.000 1.363 510 I CB -0.547 36.885 38.000 -0.947 0.000 1.051 510 I HN 0.375 nan 8.210 nan 0.000 0.413 511 N N 0.905 119.346 118.700 -0.431 0.000 2.166 511 N HA -0.166 4.574 4.740 -0.001 0.000 0.186 511 N C 1.752 177.144 175.510 -0.197 0.000 1.019 511 N CA 1.221 54.090 53.050 -0.302 0.000 0.856 511 N CB -0.210 38.137 38.487 -0.234 0.000 0.993 511 N HN 0.399 nan 8.380 nan 0.000 0.426 512 K N 0.435 120.735 120.400 -0.166 0.000 2.057 512 K HA -0.016 4.303 4.320 -0.001 0.000 0.207 512 K C 1.857 178.427 176.600 -0.050 0.000 1.049 512 K CA 0.692 56.947 56.287 -0.054 0.000 0.931 512 K CB 0.027 32.549 32.500 0.036 0.000 0.714 512 K HN 0.087 nan 8.250 nan 0.000 0.440 513 I N 1.437 121.874 120.570 -0.220 0.000 2.226 513 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 513 I C 2.234 178.243 176.117 -0.179 0.000 1.100 513 I CA 1.473 62.612 61.300 -0.269 0.000 1.374 513 I CB -1.049 36.716 38.000 -0.393 0.000 1.057 513 I HN 0.182 nan 8.210 nan 0.000 0.413 514 L N 0.025 121.126 121.223 -0.203 0.000 2.046 514 L HA -0.254 4.086 4.340 -0.001 0.000 0.208 514 L C 2.656 179.462 176.870 -0.107 0.000 1.077 514 L CA 1.314 56.055 54.840 -0.165 0.000 0.747 514 L CB -0.628 41.306 42.059 -0.208 0.000 0.896 514 L HN 0.266 nan 8.230 nan 0.000 0.432 515 Q N 0.202 119.948 119.800 -0.090 0.000 2.084 515 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 515 Q C 2.232 178.216 176.000 -0.025 0.000 0.978 515 Q CA 2.173 57.946 55.803 -0.050 0.000 0.844 515 Q CB -0.152 28.563 28.738 -0.038 0.000 0.898 515 Q HN 0.343 nan 8.270 nan 0.000 0.426 516 S N -0.290 115.406 115.700 -0.006 0.000 2.383 516 S HA -0.188 4.282 4.470 -0.001 0.000 0.229 516 S C 1.951 176.534 174.600 -0.028 0.000 1.030 516 S CA 1.132 59.342 58.200 0.016 0.000 1.002 516 S CB -0.634 62.606 63.200 0.066 0.000 0.829 516 S HN 0.529 nan 8.310 nan 0.000 0.467 517 S N 1.336 116.998 115.700 -0.062 0.000 2.368 517 S HA -0.127 4.343 4.470 -0.001 0.000 0.225 517 S C 1.871 176.423 174.600 -0.080 0.000 1.030 517 S CA 0.979 59.129 58.200 -0.084 0.000 0.999 517 S CB -0.183 62.966 63.200 -0.084 0.000 0.844 517 S HN 0.305 nan 8.310 nan 0.000 0.459 518 K N 0.968 121.332 120.400 -0.060 0.000 2.057 518 K HA -0.042 4.278 4.320 -0.001 0.000 0.206 518 K C 2.510 179.087 176.600 -0.038 0.000 1.050 518 K CA 1.828 58.084 56.287 -0.051 0.000 0.935 518 K CB -1.554 30.925 32.500 -0.033 0.000 0.715 518 K HN 0.746 nan 8.250 nan 0.000 0.439 519 T N -0.697 113.850 114.554 -0.012 0.000 2.985 519 T HA -0.051 4.299 4.350 -0.001 0.000 0.266 519 T C 2.079 176.810 174.700 0.052 0.000 1.076 519 T CA 1.296 63.409 62.100 0.021 0.000 1.135 519 T CB -0.244 68.647 68.868 0.037 0.000 0.890 519 T HN 0.200 nan 8.240 nan 0.000 0.480 520 S N 1.564 117.286 115.700 0.037 0.000 2.527 520 S HA 0.059 4.528 4.470 -0.001 0.000 0.222 520 S C 1.017 175.630 174.600 0.021 0.000 0.985 520 S CA 0.147 58.389 58.200 0.070 0.000 0.921 520 S CB -0.656 62.538 63.200 -0.008 0.000 0.772 520 S HN 0.522 nan 8.310 nan 0.000 0.529 521 N N 1.690 120.330 118.700 -0.100 0.000 2.725 521 N HA -0.135 4.604 4.740 -0.001 0.000 0.249 521 N C -1.174 174.204 175.510 -0.220 0.000 1.103 521 N CA 1.026 53.904 53.050 -0.287 0.000 0.707 521 N CB -1.297 36.768 38.487 -0.703 0.000 1.043 521 N HN 0.737 nan 8.380 nan 0.000 0.553 522 E N 0.812 120.916 120.200 -0.159 0.000 2.102 522 E HA 0.265 4.615 4.350 -0.001 0.000 0.263 522 E C -2.358 174.186 176.600 -0.094 0.000 0.894 522 E CA -1.576 54.710 56.400 -0.189 0.000 0.746 522 E CB 1.440 30.795 29.700 -0.574 0.000 1.129 522 E HN 0.117 nan 8.360 nan 0.000 0.416 523 P HA 0.147 nan 4.420 nan 0.000 0.280 523 P C -0.545 176.695 177.300 -0.100 0.000 1.244 523 P CA -0.272 62.642 63.100 -0.311 0.000 0.784 523 P CB 1.248 32.375 31.700 -0.954 0.000 0.913 524 V N 3.316 123.188 119.914 -0.070 0.000 2.925 524 V HA 0.480 4.600 4.120 -0.001 0.000 0.311 524 V C -0.907 175.353 176.094 0.277 0.000 1.104 524 V CA -0.600 61.776 62.300 0.126 0.000 0.954 524 V CB 3.123 34.988 31.823 0.070 0.000 1.022 524 V HN 0.668 nan 8.190 nan 0.000 0.427 525 W N 3.144 124.517 121.300 0.121 0.000 2.785 525 W HA 0.422 5.082 4.660 -0.000 0.000 0.333 525 W C -1.430 175.136 176.519 0.077 0.000 1.062 525 W CA -0.832 56.600 57.345 0.145 0.000 1.233 525 W CB 2.048 31.627 29.460 0.198 0.000 1.413 525 W HN 0.769 nan 8.180 nan 0.000 0.489 526 W N 7.504 128.508 121.300 -0.493 0.000 2.303 526 W HA 0.417 5.077 4.660 -0.000 0.000 0.318 526 W C -1.253 175.095 176.519 -0.285 0.000 1.362 526 W CA -0.405 56.697 57.345 -0.405 0.000 1.234 526 W CB 0.075 29.282 29.460 -0.422 0.000 1.248 526 W HN 0.181 nan 8.180 nan 0.000 0.546 527 L N 9.225 130.277 121.223 -0.286 0.000 2.342 527 L HA 0.516 4.856 4.340 -0.001 0.000 0.271 527 L C -1.766 174.868 176.870 -0.393 0.000 1.008 527 L CA -2.285 52.277 54.840 -0.463 0.000 0.818 527 L CB 2.288 43.925 42.059 -0.703 0.000 1.296 527 L HN 0.273 nan 8.230 nan 0.000 0.427 528 P HA 0.270 nan 4.420 nan 0.000 0.282 528 P C -0.819 176.639 177.300 0.263 0.000 1.249 528 P CA -0.285 62.777 63.100 -0.064 0.000 0.806 528 P CB 1.259 32.874 31.700 -0.141 0.000 0.984 529 I N 3.718 124.456 120.570 0.279 0.000 2.291 529 I HA 0.246 4.416 4.170 -0.001 0.000 0.292 529 I C 0.590 176.763 176.117 0.094 0.000 1.064 529 I CA -0.455 61.003 61.300 0.263 0.000 1.269 529 I CB 0.142 38.327 38.000 0.308 0.000 1.418 529 I HN 0.121 nan 8.210 nan 0.000 0.485 530 I N 6.949 127.511 120.570 -0.013 0.000 2.291 530 I HA 0.125 4.294 4.170 -0.001 0.000 0.292 530 I C 1.175 177.154 176.117 -0.229 0.000 1.064 530 I CA -0.257 60.901 61.300 -0.236 0.000 1.269 530 I CB 0.597 38.236 38.000 -0.601 0.000 1.418 530 I HN 0.551 nan 8.210 nan 0.000 0.485 531 N N 4.211 122.844 118.700 -0.111 0.000 2.289 531 N HA -0.203 4.537 4.740 -0.001 0.000 0.184 531 N C 1.600 177.085 175.510 -0.041 0.000 1.016 531 N CA 0.911 53.937 53.050 -0.040 0.000 0.872 531 N CB 0.030 38.513 38.487 -0.006 0.000 0.973 531 N HN 0.610 nan 8.380 nan 0.000 0.433 532 E N 0.217 120.351 120.200 -0.110 0.000 2.219 532 E HA -0.178 4.171 4.350 -0.001 0.000 0.198 532 E C 0.888 177.574 176.600 0.144 0.000 0.998 532 E CA 1.064 57.449 56.400 -0.024 0.000 0.818 532 E CB -0.102 29.564 29.700 -0.056 0.000 0.741 532 E HN 0.594 nan 8.360 nan 0.000 0.477 533 Y N -1.356 118.973 120.300 0.048 0.000 2.511 533 Y HA 0.056 4.606 4.550 -0.001 0.000 0.279 533 Y C 2.184 178.114 175.900 0.051 0.000 1.157 533 Y CA -0.178 57.951 58.100 0.049 0.000 1.300 533 Y CB 0.220 38.715 38.460 0.058 0.000 1.052 533 Y HN -0.015 nan 8.280 nan 0.000 0.529 534 R N 1.954 122.558 120.500 0.172 0.000 2.096 534 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 534 R C 2.143 178.502 176.300 0.099 0.000 1.127 534 R CA 1.493 57.664 56.100 0.119 0.000 0.968 534 R CB -0.734 29.609 30.300 0.072 0.000 0.861 534 R HN 0.203 nan 8.270 nan 0.000 0.440 535 A N -0.278 122.596 122.820 0.091 0.000 2.024 535 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 535 A C 2.068 179.691 177.584 0.065 0.000 1.164 535 A CA 1.952 54.029 52.037 0.066 0.000 0.643 535 A CB -1.192 17.841 19.000 0.056 0.000 0.806 535 A HN 0.649 nan 8.150 nan 0.000 0.451 536 T N -2.274 112.329 114.554 0.082 0.000 3.051 536 T HA 0.071 4.421 4.350 -0.001 0.000 0.269 536 T C 1.315 176.055 174.700 0.067 0.000 1.127 536 T CA 1.090 63.227 62.100 0.061 0.000 1.107 536 T CB -0.380 68.514 68.868 0.044 0.000 0.898 536 T HN 0.345 nan 8.240 nan 0.000 0.517 537 L N 0.570 121.847 121.223 0.089 0.000 2.611 537 L HA 0.288 4.628 4.340 -0.001 0.000 0.229 537 L C 0.171 177.094 176.870 0.089 0.000 1.137 537 L CA -0.380 54.525 54.840 0.109 0.000 0.901 537 L CB -0.331 41.823 42.059 0.160 0.000 1.098 537 L HN 0.136 nan 8.230 nan 0.000 0.456 538 N N 1.210 119.945 118.700 0.059 0.000 2.399 538 N HA 0.001 4.741 4.740 -0.001 0.000 0.259 538 N C 0.053 175.583 175.510 0.033 0.000 1.160 538 N CA 0.274 53.347 53.050 0.038 0.000 0.946 538 N CB 1.056 39.555 38.487 0.019 0.000 1.156 538 N HN -0.053 nan 8.380 nan 0.000 0.489 539 S N 1.503 117.229 115.700 0.044 0.000 2.565 539 S HA 0.082 4.552 4.470 -0.001 0.000 0.276 539 S C 1.417 176.006 174.600 -0.018 0.000 1.326 539 S CA -0.492 57.736 58.200 0.046 0.000 1.045 539 S CB 0.882 64.135 63.200 0.089 0.000 0.918 539 S HN 0.486 nan 8.310 nan 0.000 0.505 540 K N 3.443 123.807 120.400 -0.060 0.000 2.152 540 K HA -0.064 4.256 4.320 -0.001 0.000 0.206 540 K C 0.703 177.011 176.600 -0.487 0.000 1.048 540 K CA 2.027 58.150 56.287 -0.274 0.000 0.933 540 K CB -0.288 32.019 32.500 -0.322 0.000 0.721 540 K HN 0.800 nan 8.250 nan 0.000 0.447 541 Y N -1.448 118.865 120.300 0.022 0.000 2.594 541 Y HA 0.452 5.002 4.550 -0.001 0.000 0.283 541 Y C 0.933 176.850 175.900 0.028 0.000 1.140 541 Y CA 0.087 58.200 58.100 0.021 0.000 1.261 541 Y CB -0.128 38.343 38.460 0.019 0.000 1.358 541 Y HN 0.014 nan 8.280 nan 0.000 0.513 542 A N 0.077 122.999 122.820 0.170 0.000 2.239 542 A HA 0.255 4.574 4.320 -0.001 0.000 0.303 542 A C 0.637 178.271 177.584 0.084 0.000 1.114 542 A CA -0.098 52.015 52.037 0.127 0.000 0.871 542 A CB 0.121 19.204 19.000 0.139 0.000 1.201 542 A HN 0.240 nan 8.150 nan 0.000 0.506 543 D N -0.778 119.668 120.400 0.076 0.000 2.178 543 D HA 0.030 4.670 4.640 -0.001 0.000 0.202 543 D C 0.297 176.628 176.300 0.050 0.000 0.974 543 D CA 1.628 55.654 54.000 0.043 0.000 0.841 543 D CB 0.113 40.927 40.800 0.024 0.000 0.953 543 D HN 0.413 nan 8.370 nan 0.000 0.478 544 I N -0.246 120.386 120.570 0.102 0.000 2.913 544 I HA 0.139 4.309 4.170 -0.001 0.000 0.302 544 I C -1.388 174.850 176.117 0.201 0.000 1.246 544 I CA -0.792 60.594 61.300 0.143 0.000 1.010 544 I CB 2.099 40.185 38.000 0.144 0.000 1.259 544 I HN -0.335 nan 8.210 nan 0.000 0.434 545 N N 4.714 123.528 118.700 0.189 0.000 2.518 545 N HA 0.147 4.887 4.740 -0.001 0.000 0.283 545 N C 0.282 175.906 175.510 0.190 0.000 1.119 545 N CA -0.189 52.955 53.050 0.158 0.000 0.983 545 N CB 1.690 40.236 38.487 0.098 0.000 1.139 545 N HN 0.652 nan 8.380 nan 0.000 0.465 546 Q N 1.756 121.576 119.800 0.034 0.000 2.119 546 Q HA -0.057 4.282 4.340 -0.001 0.000 0.201 546 Q C 0.228 176.045 176.000 -0.306 0.000 0.972 546 Q CA 1.192 56.805 55.803 -0.316 0.000 0.847 546 Q CB 0.171 28.771 28.738 -0.230 0.000 0.903 546 Q HN 0.752 nan 8.270 nan 0.000 0.433 547 I N -3.581 116.925 120.570 -0.106 0.000 3.074 547 I HA 0.486 4.655 4.170 -0.001 0.000 0.310 547 I C -0.509 175.603 176.117 -0.007 0.000 1.153 547 I CA -1.232 60.028 61.300 -0.066 0.000 0.993 547 I CB 2.081 40.039 38.000 -0.070 0.000 1.237 547 I HN -0.227 nan 8.210 nan 0.000 0.443 548 S N 1.127 116.824 115.700 -0.004 0.000 2.584 548 S HA 0.315 4.785 4.470 -0.001 0.000 0.273 548 S C 1.064 175.656 174.600 -0.014 0.000 1.311 548 S CA 0.091 58.291 58.200 0.000 0.000 1.034 548 S CB 1.064 64.257 63.200 -0.011 0.000 0.939 548 S HN 0.903 nan 8.310 nan 0.000 0.513 549 S N 3.340 119.034 115.700 -0.010 0.000 2.356 549 S HA -0.067 4.403 4.470 -0.001 0.000 0.219 549 S C 1.989 176.572 174.600 -0.029 0.000 1.036 549 S CA 1.015 59.206 58.200 -0.016 0.000 0.965 549 S CB -1.036 62.160 63.200 -0.007 0.000 0.864 549 S HN 0.859 nan 8.310 nan 0.000 0.471 550 S N 1.842 117.522 115.700 -0.034 0.000 2.327 550 S HA 0.158 4.628 4.470 -0.001 0.000 0.213 550 S C 0.799 175.348 174.600 -0.086 0.000 1.032 550 S CA 0.332 58.502 58.200 -0.051 0.000 0.960 550 S CB -1.330 61.845 63.200 -0.043 0.000 0.900 550 S HN 0.334 nan 8.310 nan 0.000 0.469 551 V N 3.788 123.629 119.914 -0.121 0.000 2.539 551 V HA 0.017 4.137 4.120 -0.001 0.000 0.300 551 V C 1.182 177.187 176.094 -0.149 0.000 1.019 551 V CA 0.483 62.657 62.300 -0.210 0.000 1.160 551 V CB 0.033 31.653 31.823 -0.339 0.000 0.901 551 V HN 0.484 nan 8.190 nan 0.000 0.481 552 K N 3.579 123.893 120.400 -0.144 0.000 2.418 552 K HA 0.174 4.494 4.320 -0.001 0.000 0.195 552 K C 1.291 177.850 176.600 -0.068 0.000 1.035 552 K CA 0.691 56.921 56.287 -0.095 0.000 1.003 552 K CB 0.189 32.636 32.500 -0.089 0.000 0.793 552 K HN 0.777 nan 8.250 nan 0.000 0.494 553 A N 2.046 124.811 122.820 -0.092 0.000 3.052 553 A HA 0.021 4.341 4.320 -0.001 0.000 0.266 553 A C 1.453 179.067 177.584 0.050 0.000 1.855 553 A CA 0.022 52.066 52.037 0.010 0.000 1.473 553 A CB -0.735 18.305 19.000 0.066 0.000 1.038 553 A HN 0.309 nan 8.150 nan 0.000 0.619 554 S N 0.162 115.884 115.700 0.038 0.000 2.399 554 S HA -0.168 4.302 4.470 -0.001 0.000 0.231 554 S C 1.825 176.461 174.600 0.060 0.000 1.022 554 S CA 1.659 59.883 58.200 0.039 0.000 0.983 554 S CB -0.460 62.755 63.200 0.024 0.000 0.803 554 S HN 0.591 nan 8.310 nan 0.000 0.480 555 S N 2.135 117.898 115.700 0.105 0.000 2.399 555 S HA 0.104 4.573 4.470 -0.001 0.000 0.231 555 S C 1.762 176.290 174.600 -0.119 0.000 1.022 555 S CA 1.320 59.566 58.200 0.076 0.000 0.983 555 S CB -0.513 62.853 63.200 0.278 0.000 0.803 555 S HN 0.548 nan 8.310 nan 0.000 0.480 556 I N 1.012 121.627 120.570 0.075 0.000 2.333 556 I HA -0.083 4.086 4.170 -0.001 0.000 0.246 556 I C 2.140 178.318 176.117 0.101 0.000 1.106 556 I CA 0.709 62.075 61.300 0.111 0.000 1.411 556 I CB -0.468 37.752 38.000 0.367 0.000 1.082 556 I HN 0.138 nan 8.210 nan 0.000 0.420 557 V N 1.393 121.387 119.914 0.133 0.000 2.332 557 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 557 V C 2.786 178.945 176.094 0.108 0.000 1.055 557 V CA 2.045 64.424 62.300 0.131 0.000 1.038 557 V CB -1.070 30.805 31.823 0.087 0.000 0.651 557 V HN 0.489 nan 8.190 nan 0.000 0.450 558 A N -0.415 122.429 122.820 0.040 0.000 1.902 558 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 558 A C 2.492 180.105 177.584 0.049 0.000 1.181 558 A CA 2.336 54.394 52.037 0.035 0.000 0.623 558 A CB -0.697 18.294 19.000 -0.013 0.000 0.818 558 A HN 0.512 nan 8.150 nan 0.000 0.443 559 S N -0.360 115.301 115.700 -0.065 0.000 2.368 559 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 559 S C 1.768 176.491 174.600 0.205 0.000 1.029 559 S CA 1.134 59.345 58.200 0.018 0.000 0.988 559 S CB -0.305 62.788 63.200 -0.179 0.000 0.838 559 S HN 0.361 nan 8.310 nan 0.000 0.462 560 L N 0.684 122.008 121.223 0.168 0.000 2.083 560 L HA -0.008 4.331 4.340 -0.001 0.000 0.209 560 L C 1.907 178.861 176.870 0.140 0.000 1.083 560 L CA 1.528 56.468 54.840 0.166 0.000 0.752 560 L CB -1.362 40.798 42.059 0.169 0.000 0.899 560 L HN 0.338 nan 8.230 nan 0.000 0.433 561 F N -0.248 119.737 119.950 0.058 0.000 2.113 561 F HA -0.188 4.339 4.527 -0.001 0.000 0.297 561 F C 2.256 178.130 175.800 0.123 0.000 1.103 561 F CA 1.382 59.434 58.000 0.086 0.000 1.248 561 F CB -0.130 38.922 39.000 0.086 0.000 0.999 561 F HN -0.036 nan 8.300 nan 0.000 0.475 562 L N 0.423 121.715 121.223 0.115 0.000 2.141 562 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 562 L C 2.446 179.075 176.870 -0.402 0.000 1.094 562 L CA 1.519 56.331 54.840 -0.046 0.000 0.763 562 L CB -0.716 41.361 42.059 0.031 0.000 0.908 562 L HN 0.137 nan 8.230 nan 0.000 0.437 563 K N 0.260 120.413 120.400 -0.413 0.000 2.280 563 K HA -0.175 4.145 4.320 -0.001 0.000 0.202 563 K C 1.760 178.104 176.600 -0.425 0.000 1.047 563 K CA 0.992 56.951 56.287 -0.548 0.000 0.942 563 K CB 0.141 32.598 32.500 -0.071 0.000 0.739 563 K HN 0.238 nan 8.250 nan 0.000 0.457 564 E N -0.329 119.607 120.200 -0.439 0.000 2.409 564 E HA -0.144 4.206 4.350 -0.001 0.000 0.198 564 E C 0.593 176.636 176.600 -0.928 0.000 1.024 564 E CA 0.813 56.820 56.400 -0.654 0.000 0.861 564 E CB 0.059 29.277 29.700 -0.804 0.000 0.788 564 E HN 0.405 nan 8.360 nan 0.000 0.521 565 F N -0.207 119.487 119.950 -0.427 0.000 2.639 565 F HA 0.138 4.665 4.527 -0.001 0.000 0.302 565 F C 0.367 175.973 175.800 -0.324 0.000 1.097 565 F CA -0.142 57.654 58.000 -0.340 0.000 1.294 565 F CB 0.908 39.719 39.000 -0.316 0.000 1.027 565 F HN -0.315 nan 8.300 nan 0.000 0.550 566 V N 1.191 120.916 119.914 -0.314 0.000 2.443 566 V HA 0.241 4.360 4.120 -0.001 0.000 0.293 566 V C 0.195 176.185 176.094 -0.174 0.000 1.021 566 V CA -0.567 61.580 62.300 -0.255 0.000 0.848 566 V CB 1.675 33.254 31.823 -0.406 0.000 0.998 566 V HN 0.028 nan 8.190 nan 0.000 0.424 567 Q N 2.586 122.321 119.800 -0.109 0.000 2.226 567 Q HA 0.150 4.490 4.340 -0.001 0.000 0.199 567 Q C 0.933 176.909 176.000 -0.040 0.000 0.945 567 Q CA 0.884 56.635 55.803 -0.086 0.000 0.861 567 Q CB 0.174 28.864 28.738 -0.079 0.000 0.953 567 Q HN 0.745 nan 8.270 nan 0.000 0.490 568 N N -0.147 118.543 118.700 -0.016 0.000 2.577 568 N HA 0.093 4.832 4.740 -0.001 0.000 0.285 568 N C -1.651 173.878 175.510 0.032 0.000 1.658 568 N CA 0.092 53.148 53.050 0.009 0.000 0.865 568 N CB 0.723 39.208 38.487 -0.003 0.000 1.419 568 N HN -0.149 nan 8.380 nan 0.000 0.495 569 T N -0.224 114.368 114.554 0.063 0.000 2.893 569 T HA 0.663 5.012 4.350 -0.001 0.000 0.293 569 T C -0.276 174.539 174.700 0.191 0.000 1.027 569 T CA -0.585 61.576 62.100 0.102 0.000 0.988 569 T CB 1.751 70.677 68.868 0.097 0.000 1.043 569 T HN 0.277 nan 8.240 nan 0.000 0.461 570 A N 2.421 125.371 122.820 0.218 0.000 2.548 570 A HA 0.412 4.731 4.320 -0.001 0.000 0.247 570 A C -0.678 177.139 177.584 0.387 0.000 1.067 570 A CA 0.031 52.249 52.037 0.302 0.000 0.757 570 A CB -0.427 18.802 19.000 0.382 0.000 0.996 570 A HN 0.849 nan 8.150 nan 0.000 0.504 571 W N 2.391 123.764 121.300 0.122 0.000 3.138 571 W HA 0.618 5.278 4.660 -0.001 0.000 0.331 571 W C -0.688 175.876 176.519 0.075 0.000 1.166 571 W CA 0.007 57.413 57.345 0.102 0.000 1.212 571 W CB 1.346 30.865 29.460 0.099 0.000 1.399 571 W HN 0.961 nan 8.180 nan 0.000 0.514 572 A N 3.522 125.885 122.820 -0.762 0.000 2.498 572 A HA 0.665 4.985 4.320 -0.001 0.000 0.298 572 A C -2.226 174.866 177.584 -0.820 0.000 1.075 572 A CA -0.682 50.823 52.037 -0.886 0.000 0.714 572 A CB 1.587 20.287 19.000 -0.500 0.000 1.299 572 A HN 0.963 nan 8.150 nan 0.000 0.407 573 H N 0.730 119.401 119.070 -0.665 0.000 2.744 573 H HA 0.683 5.239 4.556 -0.001 0.000 0.339 573 H C -1.648 173.696 175.328 0.027 0.000 1.004 573 H CA -0.655 55.274 56.048 -0.198 0.000 1.257 573 H CB 0.758 30.483 29.762 -0.061 0.000 1.552 573 H HN 0.477 nan 8.280 nan 0.000 0.522 574 I N 4.579 124.971 120.570 -0.297 0.000 2.328 574 I HA 0.165 4.335 4.170 -0.001 0.000 0.287 574 I C -0.331 175.637 176.117 -0.249 0.000 1.012 574 I CA -0.633 60.538 61.300 -0.216 0.000 1.195 574 I CB 1.177 39.139 38.000 -0.062 0.000 1.350 574 I HN 0.593 nan 8.210 nan 0.000 0.464 575 D N 7.740 128.017 120.400 -0.205 0.000 2.359 575 D HA 0.266 4.905 4.640 -0.001 0.000 0.230 575 D C 0.519 176.828 176.300 0.014 0.000 1.118 575 D CA -0.308 53.669 54.000 -0.038 0.000 0.844 575 D CB 1.166 42.043 40.800 0.128 0.000 1.059 575 D HN 0.578 nan 8.370 nan 0.000 0.493 576 I N 0.898 121.465 120.570 -0.005 0.000 3.914 576 I HA 0.359 4.529 4.170 -0.001 0.000 0.333 576 I C 1.522 177.625 176.117 -0.024 0.000 1.449 576 I CA -0.578 60.675 61.300 -0.078 0.000 1.135 576 I CB 0.625 38.593 38.000 -0.052 0.000 1.073 576 I HN 0.192 nan 8.210 nan 0.000 0.401 577 A N 1.941 124.793 122.820 0.052 0.000 1.940 577 A HA -0.067 4.253 4.320 -0.001 0.000 0.219 577 A C 2.272 180.013 177.584 0.261 0.000 1.176 577 A CA 2.070 54.202 52.037 0.158 0.000 0.631 577 A CB -1.196 17.905 19.000 0.169 0.000 0.814 577 A HN 0.573 nan 8.150 nan 0.000 0.446 578 G N -2.036 106.861 108.800 0.162 0.000 2.551 578 G HA2 0.159 4.118 3.960 -0.001 0.000 0.216 578 G HA3 0.159 4.118 3.960 -0.001 0.000 0.216 578 G C 1.220 176.225 174.900 0.175 0.000 1.137 578 G CA 1.030 46.239 45.100 0.182 0.000 0.798 578 G HN 0.357 nan 8.290 nan 0.000 0.536 579 V N -0.099 119.822 119.914 0.011 0.000 3.621 579 V HA 0.093 4.213 4.120 -0.001 0.000 0.263 579 V C 2.667 178.696 176.094 -0.109 0.000 1.272 579 V CA 1.347 63.546 62.300 -0.169 0.000 1.080 579 V CB 0.814 32.278 31.823 -0.598 0.000 0.816 579 V HN 0.417 nan 8.190 nan 0.000 0.451 580 S N -0.479 115.255 115.700 0.056 0.000 2.371 580 S HA -0.106 4.363 4.470 -0.001 0.000 0.224 580 S C 0.625 175.388 174.600 0.273 0.000 1.029 580 S CA 0.472 58.776 58.200 0.174 0.000 0.978 580 S CB -0.108 63.208 63.200 0.192 0.000 0.833 580 S HN 0.654 nan 8.310 nan 0.000 0.466 581 W N 2.806 124.107 121.300 0.003 0.000 2.433 581 W HA 0.445 5.105 4.660 -0.001 0.000 0.315 581 W C -0.737 175.488 176.519 -0.490 0.000 1.087 581 W CA -0.963 56.203 57.345 -0.298 0.000 1.205 581 W CB 0.881 29.935 29.460 -0.676 0.000 1.288 581 W HN 0.137 nan 8.180 nan 0.000 0.504 582 N N 5.399 123.604 118.700 -0.826 0.000 2.482 582 N HA 0.054 4.794 4.740 -0.001 0.000 0.242 582 N C 0.539 175.712 175.510 -0.561 0.000 1.100 582 N CA -0.009 52.732 53.050 -0.514 0.000 0.946 582 N CB -0.167 38.109 38.487 -0.352 0.000 1.227 582 N HN 0.299 nan 8.380 nan 0.000 0.508 583 F N 2.355 122.301 119.950 -0.006 0.000 2.146 583 F HA -0.095 4.432 4.527 -0.001 0.000 0.298 583 F C 2.229 178.064 175.800 0.059 0.000 1.096 583 F CA 0.936 59.023 58.000 0.145 0.000 1.275 583 F CB -0.035 39.057 39.000 0.153 0.000 1.008 583 F HN 0.395 nan 8.300 nan 0.000 0.480 584 K N 1.051 121.563 120.400 0.187 0.000 2.026 584 K HA -0.074 4.246 4.320 -0.001 0.000 0.208 584 K C 1.889 178.515 176.600 0.043 0.000 1.048 584 K CA 1.520 57.871 56.287 0.106 0.000 0.929 584 K CB -0.523 32.026 32.500 0.082 0.000 0.713 584 K HN 0.124 nan 8.250 nan 0.000 0.439 585 A N 0.276 123.080 122.820 -0.026 0.000 2.251 585 A HA 0.150 4.470 4.320 -0.001 0.000 0.209 585 A C -0.087 177.434 177.584 -0.105 0.000 1.187 585 A CA 0.514 52.514 52.037 -0.062 0.000 0.823 585 A CB -0.368 18.586 19.000 -0.078 0.000 0.846 585 A HN 0.453 nan 8.150 nan 0.000 0.486 586 R N -1.063 119.370 120.500 -0.112 0.000 3.423 586 R HA -0.186 4.154 4.340 -0.001 0.000 0.271 586 R C -0.385 175.746 176.300 -0.282 0.000 1.093 586 R CA 1.387 57.478 56.100 -0.016 0.000 0.730 586 R CB -2.246 28.121 30.300 0.113 0.000 1.190 586 R HN 0.857 nan 8.270 nan 0.000 0.437 587 K N -2.335 117.469 120.400 -0.993 0.000 2.607 587 K HA 0.567 4.887 4.320 -0.001 0.000 0.287 587 K C -3.320 172.414 176.600 -1.445 0.000 0.996 587 K CA -2.184 53.465 56.287 -1.063 0.000 0.876 587 K CB 2.400 34.660 32.500 -0.400 0.000 1.496 587 K HN -0.288 nan 8.250 nan 0.000 0.415 588 P HA 0.176 nan 4.420 nan 0.000 0.274 588 P C -0.406 176.834 177.300 -0.101 0.000 1.237 588 P CA -0.529 62.385 63.100 -0.311 0.000 0.793 588 P CB 0.650 32.371 31.700 0.036 0.000 0.977 589 K N 0.763 121.155 120.400 -0.014 0.000 2.314 589 K HA 0.115 4.435 4.320 -0.001 0.000 0.198 589 K C 1.140 177.674 176.600 -0.110 0.000 1.045 589 K CA 0.730 57.028 56.287 0.019 0.000 0.988 589 K CB -0.418 32.144 32.500 0.104 0.000 0.783 589 K HN 0.818 nan 8.250 nan 0.000 0.484 590 G N 2.350 111.136 108.800 -0.023 0.000 2.221 590 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.265 590 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.265 590 G C -0.112 174.761 174.900 -0.046 0.000 1.041 590 G CA -0.146 44.901 45.100 -0.087 0.000 0.807 590 G HN 0.343 nan 8.290 nan 0.000 0.502 591 F N 0.655 120.556 119.950 -0.081 0.000 2.578 591 F HA 0.405 4.932 4.527 -0.001 0.000 0.376 591 F C 1.537 177.307 175.800 -0.050 0.000 1.085 591 F CA 1.809 59.776 58.000 -0.055 0.000 1.260 591 F CB 0.676 39.672 39.000 -0.007 0.000 1.095 591 F HN 0.890 nan 8.300 nan 0.000 0.573 592 G N 3.233 111.735 108.800 -0.496 0.000 2.307 592 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.210 592 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.210 592 G C 0.781 175.553 174.900 -0.213 0.000 1.005 592 G CA -0.024 44.906 45.100 -0.284 0.000 0.634 592 G HN 0.656 nan 8.290 nan 0.000 0.496 593 V N 1.522 121.318 119.914 -0.196 0.000 2.255 593 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 593 V C 2.893 178.820 176.094 -0.279 0.000 1.051 593 V CA 2.982 65.177 62.300 -0.175 0.000 1.018 593 V CB -0.608 31.119 31.823 -0.161 0.000 0.641 593 V HN 0.513 nan 8.190 nan 0.000 0.445 594 R N -0.641 119.643 120.500 -0.361 0.000 2.075 594 R HA -0.106 4.234 4.340 -0.001 0.000 0.232 594 R C 2.231 178.363 176.300 -0.280 0.000 1.126 594 R CA 1.347 57.164 56.100 -0.471 0.000 0.963 594 R CB -0.613 29.522 30.300 -0.275 0.000 0.858 594 R HN 0.390 nan 8.270 nan 0.000 0.435 595 L N 1.315 122.388 121.223 -0.250 0.000 1.990 595 L HA -0.191 4.148 4.340 -0.001 0.000 0.213 595 L C 1.933 178.761 176.870 -0.070 0.000 1.072 595 L CA 1.803 56.540 54.840 -0.172 0.000 0.755 595 L CB -0.427 41.480 42.059 -0.253 0.000 0.889 595 L HN 0.136 nan 8.230 nan 0.000 0.432 596 L N -1.502 119.682 121.223 -0.065 0.000 2.093 596 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 596 L C 2.316 179.245 176.870 0.098 0.000 1.085 596 L CA 1.525 56.397 54.840 0.054 0.000 0.755 596 L CB -1.046 41.049 42.059 0.060 0.000 0.904 596 L HN 0.285 nan 8.230 nan 0.000 0.435 597 T N -1.027 113.507 114.554 -0.033 0.000 2.737 597 T HA -0.138 4.211 4.350 -0.001 0.000 0.265 597 T C 1.793 176.518 174.700 0.040 0.000 1.038 597 T CA 1.004 63.081 62.100 -0.039 0.000 1.144 597 T CB -0.117 68.601 68.868 -0.251 0.000 0.866 597 T HN 0.260 nan 8.240 nan 0.000 0.434 598 E N 0.769 120.998 120.200 0.047 0.000 2.070 598 E HA -0.129 4.220 4.350 -0.001 0.000 0.197 598 E C 1.888 178.545 176.600 0.095 0.000 1.004 598 E CA 0.965 57.434 56.400 0.114 0.000 0.805 598 E CB -0.528 29.240 29.700 0.113 0.000 0.744 598 E HN 0.507 nan 8.360 nan 0.000 0.451 599 F N 1.662 121.590 119.950 -0.037 0.000 2.043 599 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 599 F C 2.330 178.117 175.800 -0.022 0.000 1.121 599 F CA 1.380 59.348 58.000 -0.053 0.000 1.199 599 F CB -0.605 38.347 39.000 -0.080 0.000 0.968 599 F HN -0.197 nan 8.300 nan 0.000 0.478 600 V N 0.178 119.988 119.914 -0.173 0.000 2.295 600 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 600 V C 2.428 178.429 176.094 -0.154 0.000 1.049 600 V CA 1.801 63.967 62.300 -0.224 0.000 1.024 600 V CB -0.749 31.053 31.823 -0.035 0.000 0.648 600 V HN 0.315 nan 8.190 nan 0.000 0.447 601 L N 0.839 122.026 121.223 -0.061 0.000 2.056 601 L HA -0.071 4.268 4.340 -0.001 0.000 0.207 601 L C 2.456 179.300 176.870 -0.043 0.000 1.078 601 L CA 2.483 57.307 54.840 -0.026 0.000 0.749 601 L CB -1.414 40.670 42.059 0.042 0.000 0.901 601 L HN 0.568 nan 8.230 nan 0.000 0.433 602 N N -1.219 117.448 118.700 -0.055 0.000 2.356 602 N HA 0.197 4.936 4.740 -0.001 0.000 0.178 602 N C 0.750 176.211 175.510 -0.082 0.000 1.075 602 N CA 0.810 53.833 53.050 -0.045 0.000 0.889 602 N CB -0.727 37.754 38.487 -0.011 0.000 0.999 602 N HN 0.500 nan 8.380 nan 0.000 0.464 603 D N 0.000 120.298 120.400 -0.170 0.000 6.856 603 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 603 D CA 0.000 53.887 54.000 -0.189 0.000 0.868 603 D CB 0.000 40.583 40.800 -0.361 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683