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 3kqz_1_G 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 TDXXXXXEYI 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 0.000 177.622 177.584 0.063 0.000 1.274 85 A CA 0.000 52.076 52.037 0.065 0.000 0.836 85 A CB 0.000 19.025 19.000 0.041 0.000 0.831 86 S N 1.576 117.317 115.700 0.068 0.000 2.589 86 S HA 0.357 4.827 4.470 0.000 0.000 0.265 86 S C 0.195 174.831 174.600 0.059 0.000 1.342 86 S CA -0.431 57.809 58.200 0.066 0.000 1.005 86 S CB 0.434 63.679 63.200 0.075 0.000 0.909 86 S HN 0.672 nan 8.310 nan 0.000 0.555 87 E N 1.262 121.496 120.200 0.056 0.000 2.313 87 E HA 0.225 4.575 4.350 0.000 0.000 0.276 87 E C -0.595 176.047 176.600 0.070 0.000 1.031 87 E CA -0.358 56.074 56.400 0.054 0.000 0.857 87 E CB 0.942 30.668 29.700 0.042 0.000 1.040 87 E HN 0.302 nan 8.360 nan 0.000 0.408 88 V N 6.449 126.407 119.914 0.074 0.000 2.439 88 V HA 0.112 4.232 4.120 0.000 0.000 0.271 88 V C -1.749 174.411 176.094 0.110 0.000 1.040 88 V CA -1.224 61.143 62.300 0.111 0.000 1.002 88 V CB 0.494 32.367 31.823 0.083 0.000 1.000 88 V HN 0.512 nan 8.190 nan 0.000 0.477 89 P HA 0.311 nan 4.420 nan 0.000 0.274 89 P C -0.933 176.389 177.300 0.036 0.000 1.231 89 P CA -0.435 62.691 63.100 0.044 0.000 0.790 89 P CB 0.875 32.561 31.700 -0.024 0.000 0.951 90 Q N 0.228 120.023 119.800 -0.008 0.000 2.413 90 Q HA 0.342 4.682 4.340 0.000 0.000 0.276 90 Q C 0.679 176.650 176.000 -0.048 0.000 1.099 90 Q CA -0.993 54.800 55.803 -0.016 0.000 0.814 90 Q CB 2.279 31.011 28.738 -0.010 0.000 1.379 90 Q HN 0.048 nan 8.270 nan 0.000 0.436 91 V N 0.200 120.081 119.914 -0.054 0.000 2.426 91 V HA 0.018 4.138 4.120 0.000 0.000 0.242 91 V C 0.676 176.746 176.094 -0.040 0.000 1.036 91 V CA 0.653 62.918 62.300 -0.057 0.000 1.044 91 V CB 0.304 32.089 31.823 -0.063 0.000 0.688 91 V HN 0.640 nan 8.190 nan 0.000 0.462 92 V N -1.910 117.983 119.914 -0.035 0.000 2.960 92 V HA 0.576 4.696 4.120 0.000 0.000 0.315 92 V C 1.228 177.306 176.094 -0.026 0.000 1.087 92 V CA 0.092 62.376 62.300 -0.028 0.000 0.982 92 V CB 1.439 33.245 31.823 -0.028 0.000 1.039 92 V HN 0.276 nan 8.190 nan 0.000 0.437 93 S N 1.927 117.615 115.700 -0.019 0.000 2.500 93 S HA -0.049 4.421 4.470 0.000 0.000 0.239 93 S C 1.271 175.859 174.600 -0.019 0.000 0.989 93 S CA 1.439 59.630 58.200 -0.016 0.000 0.951 93 S CB -0.781 62.413 63.200 -0.010 0.000 0.759 93 S HN 0.757 nan 8.310 nan 0.000 0.523 94 L N 0.704 121.912 121.223 -0.025 0.000 2.558 94 L HA 0.216 4.556 4.340 0.000 0.000 0.225 94 L C 0.083 176.917 176.870 -0.060 0.000 1.128 94 L CA -0.078 54.745 54.840 -0.029 0.000 0.868 94 L CB -0.413 41.634 42.059 -0.021 0.000 1.006 94 L HN 0.165 nan 8.230 nan 0.000 0.454 95 D N 2.809 123.170 120.400 -0.065 0.000 2.434 95 D HA 0.092 4.732 4.640 0.000 0.000 0.252 95 D C -1.946 174.268 176.300 -0.143 0.000 1.185 95 D CA -1.004 52.934 54.000 -0.103 0.000 0.886 95 D CB 0.780 41.546 40.800 -0.056 0.000 1.148 95 D HN 0.016 nan 8.370 nan 0.000 0.483 96 P HA -0.011 nan 4.420 nan 0.000 0.267 96 P C 0.502 177.715 177.300 -0.145 0.000 1.200 96 P CA -0.022 62.896 63.100 -0.303 0.000 0.772 96 P CB 0.542 31.722 31.700 -0.867 0.000 0.855 97 T N -2.699 111.826 114.554 -0.048 0.000 3.132 97 T HA 0.311 4.661 4.350 0.000 0.000 0.274 97 T C 0.357 175.075 174.700 0.030 0.000 1.011 97 T CA -0.226 61.874 62.100 0.001 0.000 0.899 97 T CB -0.413 68.464 68.868 0.014 0.000 1.089 97 T HN 0.579 nan 8.240 nan 0.000 0.543 98 S N 0.311 116.048 115.700 0.061 0.000 2.587 98 S HA 0.637 5.107 4.470 0.000 0.000 0.269 98 S C -1.206 173.494 174.600 0.166 0.000 1.154 98 S CA -1.236 57.016 58.200 0.086 0.000 0.824 98 S CB 0.607 63.853 63.200 0.076 0.000 1.118 98 S HN 0.277 nan 8.310 nan 0.000 0.462 99 I N 2.751 123.399 120.570 0.129 0.000 2.352 99 I HA 0.339 4.509 4.170 0.000 0.000 0.290 99 I C -2.060 174.095 176.117 0.063 0.000 1.036 99 I CA -2.043 59.345 61.300 0.146 0.000 1.336 99 I CB 0.980 39.016 38.000 0.060 0.000 1.407 99 I HN 0.472 nan 8.210 nan 0.000 0.497 100 P HA 0.217 nan 4.420 nan 0.000 0.271 100 P C -0.903 176.298 177.300 -0.166 0.000 1.216 100 P CA 0.114 63.147 63.100 -0.113 0.000 0.771 100 P CB 1.091 32.615 31.700 -0.294 0.000 0.864 101 I N 1.829 122.308 120.570 -0.152 0.000 2.533 101 I HA 0.299 4.469 4.170 0.000 0.000 0.290 101 I C 0.284 176.243 176.117 -0.263 0.000 1.056 101 I CA -0.807 60.339 61.300 -0.256 0.000 1.057 101 I CB 2.005 39.796 38.000 -0.347 0.000 1.240 101 I HN 0.437 nan 8.210 nan 0.000 0.423 102 E N 4.851 124.928 120.200 -0.205 0.000 2.109 102 E HA 0.315 4.665 4.350 0.000 0.000 0.278 102 E C -0.636 175.932 176.600 -0.053 0.000 0.954 102 E CA -0.210 56.146 56.400 -0.074 0.000 0.779 102 E CB 0.941 30.666 29.700 0.042 0.000 1.093 102 E HN 0.473 nan 8.360 nan 0.000 0.401 103 Y N 2.341 122.687 120.300 0.076 0.000 2.301 103 Y HA 0.084 4.634 4.550 0.000 0.000 0.295 103 Y C 0.809 176.468 175.900 -0.400 0.000 1.126 103 Y CA -0.032 57.982 58.100 -0.144 0.000 1.154 103 Y CB 0.381 38.712 38.460 -0.215 0.000 1.075 103 Y HN 0.417 nan 8.280 nan 0.000 0.534 104 N N 1.889 120.533 118.700 -0.093 0.000 2.448 104 N HA 0.065 4.805 4.740 0.000 0.000 0.250 104 N C -0.199 175.286 175.510 -0.040 0.000 1.136 104 N CA 0.220 53.163 53.050 -0.177 0.000 0.953 104 N CB 0.606 39.021 38.487 -0.121 0.000 1.251 104 N HN 0.237 nan 8.380 nan 0.000 0.502 105 T N -1.079 113.547 114.554 0.120 0.000 2.927 105 T HA 0.387 4.737 4.350 0.000 0.000 0.281 105 T C -1.788 172.851 174.700 -0.101 0.000 0.998 105 T CA -1.911 60.221 62.100 0.054 0.000 1.019 105 T CB 2.227 71.167 68.868 0.120 0.000 1.061 105 T HN -0.016 nan 8.240 nan 0.000 0.518 106 P HA -0.038 nan 4.420 nan 0.000 0.218 106 P C 1.634 178.646 177.300 -0.481 0.000 1.148 106 P CA 0.551 63.346 63.100 -0.508 0.000 0.822 106 P CB -0.103 30.920 31.700 -1.128 0.000 0.784 107 I N -1.108 119.109 120.570 -0.589 0.000 2.335 107 I HA -0.236 3.934 4.170 0.000 0.000 0.251 107 I C 1.751 177.494 176.117 -0.622 0.000 1.129 107 I CA 1.882 62.750 61.300 -0.719 0.000 1.402 107 I CB -1.869 35.430 38.000 -1.168 0.000 1.069 107 I HN 0.183 nan 8.210 nan 0.000 0.424 108 H N 0.521 119.415 119.070 -0.294 0.000 2.547 108 H HA -0.020 4.536 4.556 -0.000 0.000 0.272 108 H C 1.247 176.463 175.328 -0.186 0.000 0.989 108 H CA 0.716 56.639 56.048 -0.207 0.000 1.214 108 H CB -0.070 29.610 29.762 -0.138 0.000 1.389 108 H HN 0.321 nan 8.280 nan 0.000 0.577 109 D N 0.311 120.649 120.400 -0.103 0.000 2.340 109 D HA 0.033 4.673 4.640 0.000 0.000 0.220 109 D C 0.265 176.479 176.300 -0.144 0.000 1.039 109 D CA 0.218 54.155 54.000 -0.105 0.000 0.866 109 D CB 0.434 41.173 40.800 -0.102 0.000 0.913 109 D HN 0.385 nan 8.370 nan 0.000 0.523 110 I N 1.832 122.283 120.570 -0.198 0.000 2.505 110 I HA -0.015 4.155 4.170 0.000 0.000 0.287 110 I C 0.661 176.717 176.117 -0.101 0.000 1.104 110 I CA 0.073 61.270 61.300 -0.172 0.000 1.387 110 I CB 0.427 38.303 38.000 -0.206 0.000 1.404 110 I HN -0.461 nan 8.210 nan 0.000 0.528 111 K N 5.920 126.297 120.400 -0.039 0.000 2.312 111 K HA 0.371 4.691 4.320 0.000 0.000 0.287 111 K C -0.791 175.861 176.600 0.086 0.000 1.062 111 K CA -0.428 55.893 56.287 0.056 0.000 0.934 111 K CB 1.230 33.832 32.500 0.170 0.000 1.027 111 K HN 0.345 nan 8.250 nan 0.000 0.478 112 V N 4.265 124.213 119.914 0.057 0.000 2.394 112 V HA 0.159 4.279 4.120 0.000 0.000 0.282 112 V C -0.087 175.998 176.094 -0.015 0.000 1.031 112 V CA -0.748 61.590 62.300 0.063 0.000 0.881 112 V CB 1.315 33.208 31.823 0.116 0.000 0.982 112 V HN 0.645 nan 8.190 nan 0.000 0.451 113 Q N 3.327 123.065 119.800 -0.103 0.000 2.331 113 Q HA 0.572 4.912 4.340 0.000 0.000 0.267 113 Q C -1.076 174.574 176.000 -0.582 0.000 1.006 113 Q CA -0.505 55.085 55.803 -0.355 0.000 0.818 113 Q CB 2.636 31.126 28.738 -0.413 0.000 1.276 113 Q HN 0.567 nan 8.270 nan 0.000 0.450 114 V N 3.777 123.353 119.914 -0.563 0.000 2.435 114 V HA 0.489 4.609 4.120 0.000 0.000 0.290 114 V C -0.906 174.793 176.094 -0.659 0.000 1.030 114 V CA -0.648 61.351 62.300 -0.501 0.000 0.881 114 V CB 0.742 32.439 31.823 -0.210 0.000 0.983 114 V HN 0.599 nan 8.190 nan 0.000 0.445 115 Y N 1.131 121.246 120.300 -0.308 0.000 2.485 115 Y HA 0.421 4.971 4.550 -0.000 0.000 0.345 115 Y C 0.247 176.024 175.900 -0.205 0.000 0.998 115 Y CA -1.016 56.886 58.100 -0.330 0.000 1.059 115 Y CB 1.479 39.531 38.460 -0.679 0.000 1.234 115 Y HN 0.526 nan 8.280 nan 0.000 0.461 116 D N 2.628 123.079 120.400 0.085 0.000 2.343 116 D HA 0.098 4.738 4.640 0.000 0.000 0.255 116 D C 1.130 177.543 176.300 0.189 0.000 1.187 116 D CA 0.432 54.486 54.000 0.091 0.000 0.875 116 D CB 0.988 41.827 40.800 0.066 0.000 1.136 116 D HN 0.680 nan 8.370 nan 0.000 0.469 117 I N 3.112 123.805 120.570 0.206 0.000 2.399 117 I HA -0.340 3.830 4.170 0.000 0.000 0.254 117 I C 2.414 178.621 176.117 0.149 0.000 1.146 117 I CA 0.839 62.279 61.300 0.233 0.000 1.412 117 I CB -0.056 38.043 38.000 0.164 0.000 1.076 117 I HN 0.264 nan 8.210 nan 0.000 0.432 118 K N 0.345 120.809 120.400 0.107 0.000 2.211 118 K HA -0.127 4.193 4.320 0.000 0.000 0.204 118 K C 1.922 178.567 176.600 0.075 0.000 1.047 118 K CA 1.078 57.409 56.287 0.075 0.000 0.935 118 K CB -1.169 31.364 32.500 0.056 0.000 0.728 118 K HN 0.711 nan 8.250 nan 0.000 0.452 119 G N -0.545 108.314 108.800 0.099 0.000 2.744 119 G HA2 0.355 4.315 3.960 0.000 0.000 0.211 119 G HA3 0.355 4.315 3.960 0.000 0.000 0.211 119 G C 0.687 175.635 174.900 0.081 0.000 1.143 119 G CA 0.429 45.579 45.100 0.084 0.000 0.788 119 G HN 0.821 nan 8.290 nan 0.000 0.534 120 G N -1.776 107.078 108.800 0.091 0.000 2.730 120 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 120 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 120 G C -0.341 174.553 174.900 -0.011 0.000 1.343 120 G CA -0.516 44.604 45.100 0.033 0.000 0.826 120 G HN 0.716 nan 8.290 nan 0.000 0.582 121 C N 1.033 120.228 119.300 -0.175 0.000 2.295 121 C HA 0.600 5.060 4.460 0.000 0.000 0.331 121 C C 0.617 175.479 174.990 -0.214 0.000 1.280 121 C CA -0.978 57.750 59.018 -0.484 0.000 1.746 121 C CB 0.275 27.578 27.740 -0.728 0.000 2.328 121 C HN 0.719 nan 8.230 nan 0.000 0.521 122 N N 0.987 119.613 118.700 -0.123 0.000 2.458 122 N HA 0.441 5.181 4.740 0.000 0.000 0.270 122 N C -0.782 174.690 175.510 -0.062 0.000 1.102 122 N CA -0.080 52.935 53.050 -0.059 0.000 0.967 122 N CB 0.891 39.356 38.487 -0.036 0.000 1.078 122 N HN 0.486 nan 8.380 nan 0.000 0.471 123 V N 2.338 122.224 119.914 -0.047 0.000 2.305 123 V HA 0.297 4.417 4.120 0.000 0.000 0.275 123 V C -0.027 176.051 176.094 -0.025 0.000 1.020 123 V CA -0.231 62.047 62.300 -0.036 0.000 0.811 123 V CB 0.428 32.241 31.823 -0.018 0.000 1.031 123 V HN 0.743 nan 8.190 nan 0.000 0.439 124 E N 1.982 122.174 120.200 -0.013 0.000 4.087 124 E HA 0.358 4.708 4.350 0.000 0.000 0.195 124 E C -0.096 176.501 176.600 -0.004 0.000 0.963 124 E CA -0.840 55.552 56.400 -0.012 0.000 1.167 124 E CB 0.395 30.090 29.700 -0.007 0.000 1.838 124 E HN 0.658 nan 8.360 nan 0.000 0.390 125 E N 1.308 121.513 120.200 0.008 0.000 2.422 125 E HA 0.255 4.605 4.350 0.000 0.000 0.260 125 E C 0.634 177.254 176.600 0.034 0.000 1.108 125 E CA 0.701 57.114 56.400 0.021 0.000 0.943 125 E CB 0.614 30.333 29.700 0.031 0.000 0.961 125 E HN 0.624 nan 8.360 nan 0.000 0.443 126 G N 0.819 109.644 108.800 0.040 0.000 2.481 126 G HA2 -0.182 3.778 3.960 0.000 0.000 0.230 126 G HA3 -0.182 3.778 3.960 0.000 0.000 0.230 126 G C -1.204 173.715 174.900 0.031 0.000 1.210 126 G CA -0.066 45.062 45.100 0.047 0.000 0.936 126 G HN 0.806 nan 8.290 nan 0.000 0.583 127 L N 0.588 121.824 121.223 0.022 0.000 2.376 127 L HA 0.767 5.107 4.340 0.000 0.000 0.275 127 L C 0.126 176.983 176.870 -0.023 0.000 0.987 127 L CA -0.136 54.706 54.840 0.002 0.000 0.828 127 L CB 2.095 44.154 42.059 0.001 0.000 1.249 127 L HN 0.785 nan 8.230 nan 0.000 0.409 128 T N 6.383 120.915 114.554 -0.037 0.000 2.756 128 T HA 0.569 4.919 4.350 0.000 0.000 0.290 128 T C -0.267 174.364 174.700 -0.116 0.000 0.985 128 T CA -0.249 61.800 62.100 -0.085 0.000 0.955 128 T CB 0.510 69.325 68.868 -0.089 0.000 0.930 128 T HN 0.260 nan 8.240 nan 0.000 0.451 129 I N 3.727 124.191 120.570 -0.176 0.000 2.377 129 I HA 0.431 4.601 4.170 0.000 0.000 0.293 129 I C -0.393 175.578 176.117 -0.242 0.000 0.987 129 I CA -1.309 59.902 61.300 -0.147 0.000 1.185 129 I CB 1.027 38.934 38.000 -0.156 0.000 1.341 129 I HN 0.529 nan 8.210 nan 0.000 0.455 130 F N 5.673 125.597 119.950 -0.043 0.000 2.410 130 F HA 0.392 4.919 4.527 -0.000 0.000 0.349 130 F C 0.401 176.170 175.800 -0.052 0.000 1.117 130 F CA -0.525 57.453 58.000 -0.036 0.000 1.104 130 F CB 0.923 39.932 39.000 0.015 0.000 1.122 130 F HN 0.119 nan 8.300 nan 0.000 0.483 131 L N 5.653 126.853 121.223 -0.037 0.000 2.268 131 L HA 0.491 4.831 4.340 0.000 0.000 0.289 131 L C -0.423 176.446 176.870 -0.001 0.000 1.064 131 L CA -0.769 54.005 54.840 -0.111 0.000 0.824 131 L CB 0.265 42.054 42.059 -0.450 0.000 1.202 131 L HN 0.412 nan 8.230 nan 0.000 0.433 132 V N 0.685 120.641 119.914 0.070 0.000 2.769 132 V HA 0.736 4.856 4.120 0.000 0.000 0.312 132 V C -0.615 175.505 176.094 0.043 0.000 1.061 132 V CA -0.680 61.649 62.300 0.048 0.000 0.931 132 V CB 1.916 33.736 31.823 -0.005 0.000 1.010 132 V HN 0.810 nan 8.190 nan 0.000 0.433 133 N N 1.556 120.273 118.700 0.029 0.000 3.038 133 N HA 0.549 5.289 4.740 0.000 0.000 0.307 133 N C -1.328 174.193 175.510 0.018 0.000 1.441 133 N CA -0.789 52.281 53.050 0.034 0.000 0.772 133 N CB 1.679 40.193 38.487 0.044 0.000 1.651 133 N HN 0.718 nan 8.380 nan 0.000 0.593 134 N N -0.575 118.140 118.700 0.024 0.000 2.664 134 N HA 0.380 5.120 4.740 0.000 0.000 0.268 134 N C -3.133 172.390 175.510 0.023 0.000 1.222 134 N CA -0.889 52.171 53.050 0.016 0.000 0.805 134 N CB 1.591 40.084 38.487 0.009 0.000 1.399 134 N HN 0.383 nan 8.380 nan 0.000 0.547 135 P HA 0.269 nan 4.420 nan 0.000 0.271 135 P C 0.880 178.193 177.300 0.022 0.000 1.220 135 P CA 0.631 63.747 63.100 0.027 0.000 0.768 135 P CB 0.843 32.560 31.700 0.028 0.000 0.848 136 G N 1.275 110.089 108.800 0.024 0.000 2.579 136 G HA2 -0.286 3.674 3.960 0.000 0.000 0.222 136 G HA3 -0.286 3.674 3.960 0.000 0.000 0.222 136 G C 0.533 175.445 174.900 0.019 0.000 1.201 136 G CA 0.227 45.340 45.100 0.021 0.000 0.710 136 G HN 0.841 nan 8.290 nan 0.000 0.516 137 K N 1.598 122.009 120.400 0.018 0.000 2.171 137 K HA 0.650 4.970 4.320 0.000 0.000 0.274 137 K C 0.215 176.828 176.600 0.023 0.000 1.110 137 K CA 0.726 57.023 56.287 0.017 0.000 0.952 137 K CB -0.037 32.470 32.500 0.012 0.000 1.309 137 K HN 0.819 nan 8.250 nan 0.000 0.414 138 E N 2.597 122.811 120.200 0.024 0.000 2.529 138 E HA -0.010 4.340 4.350 0.000 0.000 0.259 138 E C 0.124 176.743 176.600 0.033 0.000 0.966 138 E CA 0.302 56.719 56.400 0.029 0.000 0.937 138 E CB -0.064 29.652 29.700 0.027 0.000 0.923 138 E HN 0.856 nan 8.360 nan 0.000 0.468 139 N N 0.356 119.081 118.700 0.042 0.000 2.686 139 N HA -0.180 4.560 4.740 0.000 0.000 0.249 139 N C 0.221 175.757 175.510 0.045 0.000 1.082 139 N CA 1.105 54.186 53.050 0.051 0.000 0.725 139 N CB -1.472 37.046 38.487 0.051 0.000 1.009 139 N HN 0.669 nan 8.380 nan 0.000 0.545 140 G N 0.059 108.879 108.800 0.034 0.000 2.684 140 G HA2 0.357 4.317 3.960 0.000 0.000 0.255 140 G HA3 0.357 4.317 3.960 0.000 0.000 0.255 140 G C -2.165 172.745 174.900 0.017 0.000 1.219 140 G CA -0.728 44.384 45.100 0.020 0.000 0.901 140 G HN 0.096 nan 8.290 nan 0.000 0.548 141 P HA 0.104 nan 4.420 nan 0.000 0.269 141 P C -0.022 177.254 177.300 -0.040 0.000 1.209 141 P CA -0.246 62.845 63.100 -0.014 0.000 0.776 141 P CB 0.976 32.657 31.700 -0.031 0.000 0.876 142 V N 4.215 124.088 119.914 -0.070 0.000 2.521 142 V HA 0.066 4.186 4.120 0.000 0.000 0.286 142 V C 0.889 176.911 176.094 -0.120 0.000 1.034 142 V CA 0.555 62.753 62.300 -0.170 0.000 1.045 142 V CB -0.467 31.130 31.823 -0.377 0.000 0.974 142 V HN 0.476 nan 8.190 nan 0.000 0.480 143 K N 5.516 125.848 120.400 -0.115 0.000 2.426 143 K HA 0.556 4.876 4.320 0.000 0.000 0.254 143 K C -1.231 175.297 176.600 -0.119 0.000 0.936 143 K CA -0.769 55.459 56.287 -0.099 0.000 0.801 143 K CB 2.282 34.743 32.500 -0.064 0.000 1.139 143 K HN 0.396 nan 8.250 nan 0.000 0.424 144 I N 3.332 123.805 120.570 -0.161 0.000 2.301 144 I HA 0.012 4.182 4.170 0.000 0.000 0.292 144 I C 1.424 177.472 176.117 -0.116 0.000 1.046 144 I CA 0.250 61.418 61.300 -0.219 0.000 1.282 144 I CB 0.863 38.590 38.000 -0.455 0.000 1.409 144 I HN 0.750 nan 8.210 nan 0.000 0.484 145 S N 3.190 118.865 115.700 -0.042 0.000 2.492 145 S HA 0.105 4.575 4.470 0.000 0.000 0.218 145 S C 0.909 175.523 174.600 0.024 0.000 1.016 145 S CA -0.307 57.889 58.200 -0.006 0.000 0.916 145 S CB 0.086 63.293 63.200 0.013 0.000 0.791 145 S HN 0.527 nan 8.310 nan 0.000 0.513 146 S N 2.416 118.158 115.700 0.069 0.000 2.568 146 S HA 0.192 4.662 4.470 0.000 0.000 0.282 146 S C -0.020 174.612 174.600 0.054 0.000 1.338 146 S CA -0.413 57.841 58.200 0.091 0.000 1.045 146 S CB 0.520 63.822 63.200 0.170 0.000 0.873 146 S HN 0.524 nan 8.310 nan 0.000 0.516 147 K N 1.945 122.367 120.400 0.038 0.000 2.412 147 K HA 0.219 4.539 4.320 0.000 0.000 0.281 147 K C -1.155 175.453 176.600 0.013 0.000 1.027 147 K CA -0.202 56.096 56.287 0.020 0.000 0.989 147 K CB 0.293 32.804 32.500 0.018 0.000 0.935 147 K HN 0.349 nan 8.250 nan 0.000 0.475 148 V N 4.588 124.508 119.914 0.011 0.000 2.417 148 V HA 0.112 4.232 4.120 0.000 0.000 0.291 148 V C -0.265 175.827 176.094 -0.004 0.000 1.024 148 V CA -1.012 61.292 62.300 0.006 0.000 0.861 148 V CB 1.477 33.324 31.823 0.040 0.000 0.985 148 V HN 0.761 nan 8.190 nan 0.000 0.436 149 N N 4.359 123.048 118.700 -0.019 0.000 3.243 149 N HA 0.184 4.924 4.740 0.000 0.000 0.310 149 N C -0.451 175.054 175.510 -0.008 0.000 1.313 149 N CA 0.251 53.294 53.050 -0.012 0.000 1.204 149 N CB -0.143 38.334 38.487 -0.017 0.000 1.483 149 N HN 0.762 nan 8.380 nan 0.000 0.553 150 D N -0.952 119.448 120.400 -0.000 0.000 2.795 150 D HA 0.091 4.731 4.640 0.000 0.000 0.206 150 D C 0.489 176.797 176.300 0.012 0.000 1.278 150 D CA -0.213 53.790 54.000 0.004 0.000 0.839 150 D CB 0.975 41.776 40.800 0.001 0.000 1.700 150 D HN 0.138 nan 8.370 nan 0.000 0.549 151 K N 2.290 122.699 120.400 0.014 0.000 2.103 151 K HA -0.124 4.196 4.320 0.000 0.000 0.204 151 K C 1.720 178.338 176.600 0.029 0.000 1.052 151 K CA 1.256 57.553 56.287 0.017 0.000 0.945 151 K CB -0.397 32.111 32.500 0.014 0.000 0.722 151 K HN 0.435 nan 8.250 nan 0.000 0.443 152 Q N 0.174 119.997 119.800 0.038 0.000 2.079 152 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 152 Q C 2.291 178.339 176.000 0.079 0.000 0.974 152 Q CA 1.497 57.337 55.803 0.063 0.000 0.840 152 Q CB -0.448 28.331 28.738 0.069 0.000 0.898 152 Q HN 0.407 nan 8.270 nan 0.000 0.430 153 V N 0.664 120.605 119.914 0.044 0.000 2.453 153 V HA -0.170 3.950 4.120 0.000 0.000 0.247 153 V C 2.341 178.474 176.094 0.066 0.000 1.048 153 V CA 1.590 63.912 62.300 0.036 0.000 1.049 153 V CB -0.521 31.303 31.823 0.002 0.000 0.672 153 V HN 0.251 nan 8.190 nan 0.000 0.457 154 S N -0.359 115.365 115.700 0.040 0.000 2.368 154 S HA -0.229 4.241 4.470 0.000 0.000 0.225 154 S C 2.052 176.666 174.600 0.024 0.000 1.030 154 S CA 1.734 59.946 58.200 0.019 0.000 0.999 154 S CB -0.269 62.935 63.200 0.008 0.000 0.844 154 S HN 0.670 nan 8.310 nan 0.000 0.459 155 E N 1.217 121.440 120.200 0.038 0.000 2.058 155 E HA -0.156 4.194 4.350 0.000 0.000 0.194 155 E C 1.671 178.287 176.600 0.027 0.000 0.997 155 E CA 1.434 57.848 56.400 0.024 0.000 0.801 155 E CB -0.610 29.110 29.700 0.032 0.000 0.746 155 E HN 0.543 nan 8.360 nan 0.000 0.450 156 F N 0.200 120.102 119.950 -0.079 0.000 2.171 156 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 156 F C 1.504 177.196 175.800 -0.180 0.000 1.090 156 F CA 1.113 59.040 58.000 -0.122 0.000 1.293 156 F CB 0.163 39.093 39.000 -0.117 0.000 1.013 156 F HN 0.014 nan 8.300 nan 0.000 0.486 157 L N 1.358 122.668 121.223 0.145 0.000 2.685 157 L HA 0.085 4.425 4.340 0.000 0.000 0.233 157 L C 0.630 177.456 176.870 -0.074 0.000 1.173 157 L CA -0.334 54.509 54.840 0.005 0.000 0.961 157 L CB -0.884 41.124 42.059 -0.086 0.000 1.217 157 L HN 0.058 nan 8.230 nan 0.000 0.478 158 K N -1.150 119.206 120.400 -0.074 0.000 2.230 158 K HA 0.038 4.358 4.320 0.000 0.000 0.253 158 K C -0.004 176.540 176.600 -0.094 0.000 1.008 158 K CA -0.481 55.758 56.287 -0.080 0.000 0.910 158 K CB 0.976 33.432 32.500 -0.073 0.000 0.994 158 K HN -0.142 nan 8.250 nan 0.000 0.495 159 D N 1.055 121.406 120.400 -0.082 0.000 2.144 159 D HA -0.184 4.456 4.640 0.000 0.000 0.199 159 D C 1.609 177.853 176.300 -0.093 0.000 0.984 159 D CA 1.450 55.402 54.000 -0.081 0.000 0.834 159 D CB -0.099 40.661 40.800 -0.066 0.000 0.955 159 D HN 0.762 nan 8.370 nan 0.000 0.465 160 E N 0.184 120.325 120.200 -0.097 0.000 2.153 160 E HA -0.160 4.190 4.350 0.000 0.000 0.194 160 E C 1.595 178.107 176.600 -0.147 0.000 0.988 160 E CA 0.723 57.057 56.400 -0.110 0.000 0.811 160 E CB 0.212 29.853 29.700 -0.099 0.000 0.746 160 E HN 0.118 nan 8.360 nan 0.000 0.466 161 N N -0.144 118.454 118.700 -0.169 0.000 2.171 161 N HA -0.087 4.653 4.740 0.000 0.000 0.184 161 N C 1.644 177.048 175.510 -0.177 0.000 1.021 161 N CA 0.994 53.908 53.050 -0.227 0.000 0.854 161 N CB -0.092 38.197 38.487 -0.330 0.000 0.994 161 N HN 0.223 nan 8.380 nan 0.000 0.426 162 M N 1.237 120.783 119.600 -0.090 0.000 2.288 162 M HA -0.050 4.430 4.480 0.000 0.000 0.266 162 M C 1.874 178.167 176.300 -0.010 0.000 1.072 162 M CA 0.774 56.103 55.300 0.049 0.000 1.132 162 M CB -0.963 31.636 32.600 -0.001 0.000 1.386 162 M HN 0.325 nan 8.290 nan 0.000 0.432 163 E N 1.272 121.415 120.200 -0.095 0.000 2.333 163 E HA -0.204 4.146 4.350 0.000 0.000 0.200 163 E C 1.491 178.002 176.600 -0.149 0.000 1.010 163 E CA 1.755 58.096 56.400 -0.099 0.000 0.841 163 E CB -0.415 29.229 29.700 -0.092 0.000 0.757 163 E HN 0.460 nan 8.360 nan 0.000 0.508 164 K N -0.150 120.066 120.400 -0.307 0.000 2.459 164 K HA 0.104 4.424 4.320 0.000 0.000 0.193 164 K C 0.040 176.368 176.600 -0.453 0.000 1.030 164 K CA 0.267 56.307 56.287 -0.413 0.000 1.026 164 K CB -0.898 31.300 32.500 -0.504 0.000 0.809 164 K HN 0.188 nan 8.250 nan 0.000 0.504 165 F N 1.816 121.799 119.950 0.056 0.000 2.483 165 F HA 0.563 5.090 4.527 -0.000 0.000 0.329 165 F C 0.430 176.267 175.800 0.061 0.000 1.064 165 F CA -1.728 56.351 58.000 0.130 0.000 0.986 165 F CB 1.198 40.360 39.000 0.270 0.000 1.218 165 F HN 0.299 nan 8.300 nan 0.000 0.484 166 N N -1.451 117.454 118.700 0.342 0.000 2.453 166 N HA 0.500 5.240 4.740 0.000 0.000 0.290 166 N C -0.484 175.159 175.510 0.221 0.000 1.250 166 N CA -0.789 52.374 53.050 0.188 0.000 0.815 166 N CB 1.536 40.105 38.487 0.137 0.000 1.381 166 N HN 0.412 nan 8.380 nan 0.000 0.510 167 V N -3.548 116.448 119.914 0.135 0.000 3.444 167 V HA 0.300 4.420 4.120 0.000 0.000 0.308 167 V C 0.684 176.864 176.094 0.144 0.000 1.371 167 V CA -0.404 61.986 62.300 0.149 0.000 1.141 167 V CB -1.348 30.516 31.823 0.068 0.000 1.037 167 V HN 0.751 nan 8.190 nan 0.000 0.433 168 K N 1.494 121.973 120.400 0.132 0.000 2.543 168 K HA -0.051 4.269 4.320 0.000 0.000 0.279 168 K C -0.036 176.618 176.600 0.089 0.000 1.001 168 K CA -0.129 56.216 56.287 0.096 0.000 1.088 168 K CB 0.287 32.838 32.500 0.086 0.000 0.863 168 K HN 0.534 nan 8.250 nan 0.000 0.488 169 L N 5.119 126.384 121.223 0.069 0.000 2.513 169 L HA 0.140 4.480 4.340 0.000 0.000 0.272 169 L C 1.118 178.014 176.870 0.044 0.000 1.187 169 L CA 1.962 56.839 54.840 0.061 0.000 0.895 169 L CB 0.277 42.371 42.059 0.058 0.000 1.147 169 L HN 0.959 nan 8.230 nan 0.000 0.483 170 G N 2.016 110.834 108.800 0.030 0.000 2.179 170 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 170 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 170 G C 0.538 175.416 174.900 -0.037 0.000 0.977 170 G CA 0.378 45.476 45.100 -0.003 0.000 0.641 170 G HN 0.852 nan 8.290 nan 0.000 0.533 171 T N 1.109 115.652 114.554 -0.017 0.000 2.903 171 T HA 0.512 4.862 4.350 0.000 0.000 0.314 171 T C 0.532 175.083 174.700 -0.249 0.000 1.078 171 T CA 0.933 62.994 62.100 -0.064 0.000 1.114 171 T CB 1.408 70.300 68.868 0.041 0.000 0.987 171 T HN 1.651 nan 8.240 nan 0.000 0.548 172 S N 0.946 116.414 115.700 -0.386 0.000 2.547 172 S HA 0.711 5.181 4.470 0.000 0.000 0.270 172 S C -1.759 172.428 174.600 -0.688 0.000 1.150 172 S CA -1.182 56.596 58.200 -0.704 0.000 0.850 172 S CB 1.959 64.862 63.200 -0.495 0.000 1.118 172 S HN 0.424 nan 8.310 nan 0.000 0.461 173 K N 1.105 120.905 120.400 -1.001 0.000 2.477 173 K HA 0.513 4.833 4.320 0.000 0.000 0.255 173 K C -1.636 174.422 176.600 -0.903 0.000 0.952 173 K CA -0.501 55.331 56.287 -0.758 0.000 0.826 173 K CB 1.667 33.690 32.500 -0.795 0.000 1.331 173 K HN 0.893 nan 8.250 nan 0.000 0.437 174 H N 0.451 119.178 119.070 -0.571 0.000 2.492 174 H HA 0.538 5.094 4.556 0.000 0.000 0.345 174 H C -0.742 174.390 175.328 -0.328 0.000 1.136 174 H CA -0.232 55.533 56.048 -0.472 0.000 1.202 174 H CB 0.806 30.443 29.762 -0.208 0.000 1.524 174 H HN 0.225 nan 8.280 nan 0.000 0.506 175 F N 1.339 121.321 119.950 0.053 0.000 2.561 175 F HA 0.371 4.898 4.527 -0.000 0.000 0.321 175 F C -0.733 175.039 175.800 -0.047 0.000 1.065 175 F CA -1.265 56.725 58.000 -0.017 0.000 0.934 175 F CB 1.084 39.911 39.000 -0.287 0.000 1.215 175 F HN 0.445 nan 8.300 nan 0.000 0.471 176 Y N 4.212 124.507 120.300 -0.008 0.000 2.421 176 Y HA 0.718 5.268 4.550 0.000 0.000 0.339 176 Y C -0.996 174.766 175.900 -0.230 0.000 0.996 176 Y CA -1.121 56.894 58.100 -0.141 0.000 1.046 176 Y CB 1.593 40.007 38.460 -0.078 0.000 1.226 176 Y HN 0.683 nan 8.280 nan 0.000 0.445 177 M N 3.570 122.686 119.600 -0.808 0.000 2.949 177 M HA 0.560 5.040 4.480 0.000 0.000 0.270 177 M C -2.294 173.483 176.300 -0.871 0.000 1.221 177 M CA -0.767 54.160 55.300 -0.623 0.000 0.818 177 M CB 2.416 34.806 32.600 -0.349 0.000 1.635 177 M HN 0.481 nan 8.290 nan 0.000 0.492 178 F N 2.335 122.163 119.950 -0.204 0.000 2.436 178 F HA 0.456 4.983 4.527 -0.000 0.000 0.340 178 F C 0.521 176.267 175.800 -0.089 0.000 1.113 178 F CA -0.404 57.503 58.000 -0.156 0.000 1.022 178 F CB 1.172 40.115 39.000 -0.095 0.000 1.128 178 F HN 0.745 nan 8.300 nan 0.000 0.466 179 N N 0.700 119.431 118.700 0.050 0.000 2.374 179 N HA 0.053 4.793 4.740 0.000 0.000 0.284 179 N C 0.382 175.926 175.510 0.056 0.000 1.280 179 N CA -0.330 52.737 53.050 0.028 0.000 0.963 179 N CB 0.252 38.734 38.487 -0.008 0.000 1.141 179 N HN 0.430 nan 8.380 nan 0.000 0.565 180 D N -1.367 119.053 120.400 0.034 0.000 2.310 180 D HA -0.065 4.575 4.640 0.000 0.000 0.212 180 D C 0.074 176.391 176.300 0.028 0.000 0.965 180 D CA 0.799 54.817 54.000 0.030 0.000 0.879 180 D CB -0.284 40.526 40.800 0.018 0.000 0.921 180 D HN 0.491 nan 8.370 nan 0.000 0.510 181 N N 0.296 119.015 118.700 0.031 0.000 2.279 181 N HA 0.001 4.741 4.740 0.000 0.000 0.226 181 N C 0.545 176.081 175.510 0.043 0.000 1.126 181 N CA 0.384 53.452 53.050 0.029 0.000 0.846 181 N CB 0.737 39.238 38.487 0.023 0.000 1.050 181 N HN 0.135 nan 8.380 nan 0.000 0.502 182 K N 0.209 120.647 120.400 0.062 0.000 3.069 182 K HA -0.185 4.135 4.320 0.000 0.000 0.267 182 K C -0.397 176.301 176.600 0.165 0.000 1.082 182 K CA 1.106 57.441 56.287 0.080 0.000 0.782 182 K CB -2.656 29.849 32.500 0.008 0.000 1.230 182 K HN 0.314 nan 8.250 nan 0.000 0.488 183 N N 0.642 119.439 118.700 0.163 0.000 2.392 183 N HA 0.398 5.138 4.740 0.000 0.000 0.283 183 N C -0.101 175.436 175.510 0.044 0.000 1.003 183 N CA 0.154 53.284 53.050 0.133 0.000 0.892 183 N CB 1.897 40.416 38.487 0.054 0.000 1.193 183 N HN 0.717 nan 8.380 nan 0.000 0.487 184 S N 0.604 116.279 115.700 -0.042 0.000 2.516 184 S HA 0.369 4.839 4.470 0.000 0.000 0.282 184 S C 0.367 174.756 174.600 -0.351 0.000 1.286 184 S CA -0.635 57.236 58.200 -0.549 0.000 1.066 184 S CB -0.056 62.830 63.200 -0.523 0.000 0.884 184 S HN 0.317 nan 8.310 nan 0.000 0.491 185 V N 0.028 119.675 119.914 -0.444 0.000 2.864 185 V HA 0.977 5.097 4.120 0.000 0.000 0.314 185 V C -0.043 175.928 176.094 -0.205 0.000 1.073 185 V CA -1.102 61.063 62.300 -0.226 0.000 0.956 185 V CB 1.194 32.920 31.823 -0.161 0.000 1.023 185 V HN 1.227 nan 8.190 nan 0.000 0.435 186 A N 2.954 125.736 122.820 -0.063 0.000 2.303 186 A HA 0.897 5.217 4.320 0.000 0.000 0.320 186 A C -0.586 176.993 177.584 -0.009 0.000 1.192 186 A CA -0.579 51.462 52.037 0.007 0.000 0.821 186 A CB 1.259 20.304 19.000 0.075 0.000 1.188 186 A HN 1.208 nan 8.150 nan 0.000 0.492 187 V N 1.183 121.095 119.914 -0.003 0.000 3.074 187 V HA 0.966 5.086 4.120 0.000 0.000 0.314 187 V C 0.648 176.679 176.094 -0.105 0.000 1.117 187 V CA 0.221 62.545 62.300 0.040 0.000 1.014 187 V CB 2.201 34.109 31.823 0.142 0.000 1.057 187 V HN 1.488 nan 8.190 nan 0.000 0.438 188 G N 0.553 109.279 108.800 -0.124 0.000 2.554 188 G HA2 0.676 4.636 3.960 0.000 0.000 0.306 188 G HA3 0.676 4.636 3.960 0.000 0.000 0.306 188 G C -2.004 172.838 174.900 -0.096 0.000 1.320 188 G CA -0.153 44.634 45.100 -0.522 0.000 0.800 188 G HN 1.261 nan 8.290 nan 0.000 0.481 189 Y N -1.940 118.136 120.300 -0.374 0.000 2.625 189 Y HA 0.781 5.331 4.550 0.000 0.000 0.338 189 Y C -1.390 174.393 175.900 -0.195 0.000 1.123 189 Y CA -1.557 56.452 58.100 -0.152 0.000 1.046 189 Y CB 1.631 40.068 38.460 -0.039 0.000 1.299 189 Y HN 0.530 nan 8.280 nan 0.000 0.464 190 V N 2.594 122.494 119.914 -0.023 0.000 2.409 190 V HA 0.649 4.769 4.120 0.000 0.000 0.291 190 V C 0.564 176.776 176.094 0.196 0.000 1.020 190 V CA -0.465 61.776 62.300 -0.098 0.000 0.848 190 V CB 1.207 32.966 31.823 -0.107 0.000 0.990 190 V HN 1.144 nan 8.190 nan 0.000 0.430 191 G N 2.376 111.322 108.800 0.244 0.000 2.340 191 G HA2 0.215 4.175 3.960 0.000 0.000 0.245 191 G HA3 0.215 4.175 3.960 0.000 0.000 0.245 191 G C 0.536 175.510 174.900 0.122 0.000 1.294 191 G CA -0.082 45.179 45.100 0.267 0.000 0.896 191 G HN 0.895 nan 8.290 nan 0.000 0.522 192 C N 2.111 121.470 119.300 0.099 0.000 3.000 192 C HA 0.665 5.125 4.460 0.000 0.000 0.286 192 C C 1.559 176.590 174.990 0.069 0.000 1.343 192 C CA 0.190 59.250 59.018 0.070 0.000 1.742 192 C CB -1.477 26.292 27.740 0.049 0.000 2.200 192 C HN 1.433 nan 8.230 nan 0.000 0.621 193 G N 1.713 110.557 108.800 0.072 0.000 2.545 193 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 193 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 193 G C 0.329 175.261 174.900 0.054 0.000 1.314 193 G CA 0.173 45.311 45.100 0.063 0.000 0.906 193 G HN 0.792 nan 8.290 nan 0.000 0.563 194 S N -1.663 114.066 115.700 0.048 0.000 2.780 194 S HA 0.532 5.002 4.470 0.000 0.000 0.248 194 S C 0.179 174.803 174.600 0.040 0.000 1.036 194 S CA 0.643 58.867 58.200 0.041 0.000 1.061 194 S CB 0.945 64.166 63.200 0.036 0.000 1.037 194 S HN 1.261 nan 8.310 nan 0.000 0.584 195 V N 2.557 122.498 119.914 0.046 0.000 2.439 195 V HA 0.598 4.718 4.120 0.000 0.000 0.282 195 V C 1.602 177.727 176.094 0.051 0.000 1.039 195 V CA -0.018 62.310 62.300 0.046 0.000 0.913 195 V CB 0.884 32.736 31.823 0.050 0.000 0.983 195 V HN 0.435 nan 8.190 nan 0.000 0.460 196 A N 3.784 126.633 122.820 0.048 0.000 1.892 196 A HA -0.149 4.171 4.320 0.000 0.000 0.218 196 A C 0.856 178.477 177.584 0.062 0.000 1.188 196 A CA 1.524 53.592 52.037 0.052 0.000 0.631 196 A CB -0.376 18.651 19.000 0.046 0.000 0.822 196 A HN 0.866 nan 8.150 nan 0.000 0.447 197 D N -0.139 120.298 120.400 0.061 0.000 2.443 197 D HA 0.491 5.131 4.640 0.000 0.000 0.221 197 D C -0.687 175.657 176.300 0.073 0.000 1.097 197 D CA -0.102 53.938 54.000 0.068 0.000 0.865 197 D CB 0.876 41.712 40.800 0.059 0.000 1.034 197 D HN 0.234 nan 8.370 nan 0.000 0.511 198 L N 2.315 123.591 121.223 0.088 0.000 2.455 198 L HA 0.167 4.507 4.340 0.000 0.000 0.272 198 L C 1.067 177.988 176.870 0.085 0.000 1.174 198 L CA -0.234 54.664 54.840 0.096 0.000 0.869 198 L CB 0.552 42.685 42.059 0.125 0.000 1.130 198 L HN 0.434 nan 8.230 nan 0.000 0.474 199 S N 1.706 117.451 115.700 0.075 0.000 2.645 199 S HA 0.064 4.534 4.470 0.000 0.000 0.266 199 S C 1.015 175.635 174.600 0.034 0.000 1.258 199 S CA -0.558 57.671 58.200 0.049 0.000 0.990 199 S CB 1.440 64.677 63.200 0.061 0.000 0.967 199 S HN 0.753 nan 8.310 nan 0.000 0.556 200 E N 1.276 121.435 120.200 -0.069 0.000 2.086 200 E HA -0.281 4.069 4.350 0.000 0.000 0.200 200 E C 1.906 178.553 176.600 0.077 0.000 1.012 200 E CA 2.013 58.286 56.400 -0.211 0.000 0.812 200 E CB -0.820 28.637 29.700 -0.404 0.000 0.743 200 E HN 0.816 nan 8.360 nan 0.000 0.453 201 A N 0.858 123.736 122.820 0.096 0.000 1.968 201 A HA -0.131 4.189 4.320 0.000 0.000 0.217 201 A C 1.826 179.494 177.584 0.140 0.000 1.169 201 A CA 1.455 53.577 52.037 0.141 0.000 0.638 201 A CB -0.289 18.788 19.000 0.128 0.000 0.812 201 A HN 0.254 nan 8.150 nan 0.000 0.446 202 D N -0.675 119.799 120.400 0.124 0.000 2.097 202 D HA -0.155 4.485 4.640 0.000 0.000 0.195 202 D C 1.796 178.187 176.300 0.151 0.000 0.989 202 D CA 1.696 55.767 54.000 0.118 0.000 0.827 202 D CB -0.360 40.503 40.800 0.104 0.000 0.966 202 D HN 0.399 nan 8.370 nan 0.000 0.456 203 M N 0.935 120.663 119.600 0.213 0.000 2.117 203 M HA -0.104 4.376 4.480 0.000 0.000 0.262 203 M C 1.806 178.256 176.300 0.250 0.000 1.065 203 M CA 1.561 57.035 55.300 0.290 0.000 1.114 203 M CB -0.186 32.688 32.600 0.457 0.000 1.361 203 M HN -0.198 nan 8.290 nan 0.000 0.408 204 K N -0.774 119.790 120.400 0.274 0.000 2.074 204 K HA -0.254 4.066 4.320 0.000 0.000 0.209 204 K C 2.256 178.904 176.600 0.079 0.000 1.048 204 K CA 1.893 58.275 56.287 0.158 0.000 0.926 204 K CB -0.137 32.484 32.500 0.201 0.000 0.713 204 K HN 0.269 nan 8.250 nan 0.000 0.444 205 R N 0.090 120.646 120.500 0.093 0.000 2.075 205 R HA -0.068 4.272 4.340 0.000 0.000 0.232 205 R C 1.979 178.300 176.300 0.035 0.000 1.126 205 R CA 1.294 57.429 56.100 0.058 0.000 0.963 205 R CB -0.355 29.984 30.300 0.065 0.000 0.858 205 R HN 0.022 nan 8.270 nan 0.000 0.435 206 V N -0.228 119.721 119.914 0.058 0.000 2.324 206 V HA -0.255 3.865 4.120 0.000 0.000 0.250 206 V C 2.208 178.306 176.094 0.007 0.000 1.060 206 V CA 1.890 64.217 62.300 0.045 0.000 1.042 206 V CB -0.383 31.499 31.823 0.098 0.000 0.650 206 V HN 0.205 nan 8.190 nan 0.000 0.450 207 V N -0.582 119.321 119.914 -0.018 0.000 2.358 207 V HA -0.202 3.918 4.120 0.000 0.000 0.246 207 V C 2.269 178.276 176.094 -0.145 0.000 1.047 207 V CA 1.710 63.917 62.300 -0.156 0.000 1.035 207 V CB -0.395 31.250 31.823 -0.298 0.000 0.658 207 V HN 0.438 nan 8.190 nan 0.000 0.452 208 L N -0.467 120.708 121.223 -0.080 0.000 2.042 208 L HA -0.185 4.155 4.340 0.000 0.000 0.210 208 L C 2.651 179.475 176.870 -0.076 0.000 1.076 208 L CA 1.704 56.507 54.840 -0.062 0.000 0.749 208 L CB -0.591 41.459 42.059 -0.014 0.000 0.893 208 L HN 0.293 nan 8.230 nan 0.000 0.432 209 S N -0.224 115.433 115.700 -0.071 0.000 2.368 209 S HA -0.170 4.300 4.470 0.000 0.000 0.225 209 S C 1.814 176.333 174.600 -0.135 0.000 1.030 209 S CA 1.143 59.288 58.200 -0.092 0.000 0.999 209 S CB -0.249 62.895 63.200 -0.094 0.000 0.844 209 S HN 0.209 nan 8.310 nan 0.000 0.459 210 L N 1.542 122.676 121.223 -0.148 0.000 2.056 210 L HA 0.007 4.347 4.340 0.000 0.000 0.207 210 L C 2.161 178.888 176.870 -0.238 0.000 1.078 210 L CA 1.495 56.224 54.840 -0.186 0.000 0.749 210 L CB -0.752 41.211 42.059 -0.162 0.000 0.901 210 L HN 0.127 nan 8.230 nan 0.000 0.433 211 V N -0.530 119.231 119.914 -0.256 0.000 2.427 211 V HA -0.261 3.859 4.120 0.000 0.000 0.248 211 V C 2.668 178.552 176.094 -0.350 0.000 1.051 211 V CA 1.916 63.998 62.300 -0.363 0.000 1.048 211 V CB -1.081 30.551 31.823 -0.318 0.000 0.666 211 V HN 0.749 nan 8.190 nan 0.000 0.456 212 T N -1.996 112.458 114.554 -0.168 0.000 3.007 212 T HA -0.170 4.180 4.350 0.000 0.000 0.270 212 T C 1.600 176.282 174.700 -0.030 0.000 1.107 212 T CA 1.400 63.469 62.100 -0.052 0.000 1.118 212 T CB -0.374 68.492 68.868 -0.004 0.000 0.889 212 T HN 0.446 nan 8.240 nan 0.000 0.506 213 M N 0.096 119.647 119.600 -0.081 0.000 2.506 213 M HA 0.290 4.771 4.480 0.000 0.000 0.260 213 M C 1.893 178.179 176.300 -0.022 0.000 1.104 213 M CA 0.824 56.122 55.300 -0.003 0.000 1.112 213 M CB -0.204 32.326 32.600 -0.117 0.000 1.401 213 M HN 0.232 nan 8.290 nan 0.000 0.473 214 L N -1.453 119.688 121.223 -0.137 0.000 2.298 214 L HA 0.072 4.412 4.340 0.000 0.000 0.209 214 L C 0.705 177.597 176.870 0.036 0.000 1.084 214 L CA 0.096 54.858 54.840 -0.130 0.000 0.816 214 L CB -0.526 41.279 42.059 -0.423 0.000 0.967 214 L HN 0.226 nan 8.230 nan 0.000 0.460 215 H N 1.464 120.544 119.070 0.016 0.000 2.732 215 H HA 0.034 4.590 4.556 0.000 0.000 0.351 215 H C 0.090 175.403 175.328 -0.026 0.000 1.090 215 H CA -0.076 55.973 56.048 0.002 0.000 1.431 215 H CB 0.599 30.359 29.762 -0.003 0.000 1.447 215 H HN 0.100 nan 8.280 nan 0.000 0.582 216 D N 0.678 121.128 120.400 0.082 0.000 2.945 216 D HA -0.223 4.417 4.640 0.000 0.000 0.225 216 D C -0.385 175.908 176.300 -0.012 0.000 1.158 216 D CA 0.716 54.719 54.000 0.005 0.000 0.805 216 D CB -1.120 39.677 40.800 -0.004 0.000 1.098 216 D HN 0.497 nan 8.370 nan 0.000 0.426 217 N N 0.648 119.349 118.700 0.003 0.000 2.558 217 N HA 0.101 4.841 4.740 0.000 0.000 0.285 217 N C -0.919 174.593 175.510 0.002 0.000 1.112 217 N CA -0.415 52.630 53.050 -0.009 0.000 0.857 217 N CB 0.960 39.442 38.487 -0.008 0.000 1.376 217 N HN -0.085 nan 8.380 nan 0.000 0.526 218 K N 3.554 123.950 120.400 -0.007 0.000 2.166 218 K HA 0.202 4.522 4.320 0.000 0.000 0.273 218 K C -0.274 176.338 176.600 0.020 0.000 1.095 218 K CA 0.143 56.431 56.287 0.001 0.000 0.985 218 K CB 0.295 32.791 32.500 -0.006 0.000 1.172 218 K HN 0.392 nan 8.250 nan 0.000 0.401 219 L N 1.317 122.562 121.223 0.036 0.000 2.325 219 L HA 0.166 4.506 4.340 0.000 0.000 0.278 219 L C 1.363 178.275 176.870 0.070 0.000 1.023 219 L CA -0.277 54.593 54.840 0.051 0.000 0.811 219 L CB 1.935 44.022 42.059 0.047 0.000 1.249 219 L HN 0.516 nan 8.230 nan 0.000 0.431 220 S N 0.377 116.128 115.700 0.084 0.000 2.486 220 S HA 0.112 4.582 4.470 0.000 0.000 0.220 220 S C 0.395 175.092 174.600 0.162 0.000 1.011 220 S CA 0.007 58.275 58.200 0.114 0.000 0.921 220 S CB 0.193 63.475 63.200 0.135 0.000 0.785 220 S HN 0.596 nan 8.310 nan 0.000 0.517 221 K N 0.133 120.619 120.400 0.144 0.000 2.501 221 K HA 0.574 4.894 4.320 0.000 0.000 0.252 221 K C -2.225 174.432 176.600 0.094 0.000 0.934 221 K CA -0.952 55.433 56.287 0.162 0.000 0.797 221 K CB 1.849 34.453 32.500 0.173 0.000 1.270 221 K HN 0.176 nan 8.250 nan 0.000 0.431 222 L N 2.354 123.628 121.223 0.085 0.000 2.346 222 L HA 0.588 4.928 4.340 0.000 0.000 0.276 222 L C -1.334 175.584 176.870 0.080 0.000 1.006 222 L CA 0.208 55.072 54.840 0.040 0.000 0.817 222 L CB 2.213 44.261 42.059 -0.018 0.000 1.272 222 L HN 0.655 nan 8.230 nan 0.000 0.421 223 T N 4.103 118.694 114.554 0.061 0.000 2.824 223 T HA 0.640 4.990 4.350 0.000 0.000 0.282 223 T C -0.938 173.782 174.700 0.033 0.000 0.993 223 T CA -0.431 61.736 62.100 0.111 0.000 0.967 223 T CB 1.606 70.561 68.868 0.144 0.000 0.960 223 T HN 0.345 nan 8.240 nan 0.000 0.441 224 V N 3.630 123.595 119.914 0.086 0.000 2.417 224 V HA 0.457 4.577 4.120 0.000 0.000 0.291 224 V C -0.223 175.884 176.094 0.022 0.000 1.024 224 V CA -0.783 61.506 62.300 -0.017 0.000 0.861 224 V CB 1.853 33.690 31.823 0.023 0.000 0.985 224 V HN 0.730 nan 8.190 nan 0.000 0.436 225 V N 5.435 125.221 119.914 -0.213 0.000 2.350 225 V HA 0.408 4.528 4.120 0.000 0.000 0.276 225 V C -0.400 175.633 176.094 -0.102 0.000 1.028 225 V CA -0.432 61.776 62.300 -0.153 0.000 0.860 225 V CB 0.974 32.437 31.823 -0.601 0.000 0.990 225 V HN 0.643 nan 8.190 nan 0.000 0.453 226 F N 3.443 123.343 119.950 -0.082 0.000 2.438 226 F HA 0.319 4.846 4.527 0.000 0.000 0.360 226 F C 1.319 177.104 175.800 -0.025 0.000 1.118 226 F CA -0.063 57.878 58.000 -0.098 0.000 1.164 226 F CB 0.720 39.616 39.000 -0.174 0.000 1.131 226 F HN 0.537 nan 8.300 nan 0.000 0.527 227 E N 5.340 125.598 120.200 0.097 0.000 2.736 227 E HA 0.218 4.568 4.350 0.000 0.000 0.208 227 E C -0.404 176.245 176.600 0.081 0.000 0.996 227 E CA 0.028 56.492 56.400 0.106 0.000 1.104 227 E CB 0.368 30.140 29.700 0.119 0.000 1.111 227 E HN 0.573 nan 8.360 nan 0.000 0.455 228 I N -3.308 117.326 120.570 0.106 0.000 2.969 228 I HA 0.459 4.629 4.170 0.000 0.000 0.307 228 I C -0.439 175.760 176.117 0.137 0.000 1.149 228 I CA -1.178 60.184 61.300 0.102 0.000 1.008 228 I CB 1.922 39.972 38.000 0.083 0.000 1.232 228 I HN -0.274 nan 8.210 nan 0.000 0.435 229 N N 2.868 121.634 118.700 0.110 0.000 2.444 229 N HA 0.496 5.236 4.740 0.000 0.000 0.271 229 N C -1.002 174.586 175.510 0.130 0.000 1.069 229 N CA -0.056 53.056 53.050 0.104 0.000 0.965 229 N CB 1.923 40.460 38.487 0.084 0.000 1.092 229 N HN 0.609 nan 8.380 nan 0.000 0.476 230 V N -0.017 119.970 119.914 0.122 0.000 2.841 230 V HA 0.465 4.585 4.120 0.000 0.000 0.310 230 V C -0.257 175.964 176.094 0.212 0.000 1.090 230 V CA -1.181 61.216 62.300 0.162 0.000 0.930 230 V CB 1.851 33.793 31.823 0.200 0.000 1.014 230 V HN 0.581 nan 8.190 nan 0.000 0.425 231 D N 2.910 123.427 120.400 0.196 0.000 2.414 231 D HA 0.240 4.880 4.640 0.000 0.000 0.251 231 D C 0.812 177.273 176.300 0.269 0.000 1.252 231 D CA -0.227 53.882 54.000 0.183 0.000 0.999 231 D CB 0.916 41.771 40.800 0.092 0.000 1.093 231 D HN 0.587 nan 8.370 nan 0.000 0.515 232 K N -0.631 119.836 120.400 0.111 0.000 2.057 232 K HA -0.099 4.221 4.320 0.000 0.000 0.207 232 K C 1.738 178.471 176.600 0.222 0.000 1.049 232 K CA 1.172 57.521 56.287 0.103 0.000 0.931 232 K CB -0.135 32.290 32.500 -0.125 0.000 0.714 232 K HN 0.339 nan 8.250 nan 0.000 0.440 233 N N 0.897 119.685 118.700 0.148 0.000 2.166 233 N HA -0.156 4.584 4.740 0.000 0.000 0.186 233 N C 1.698 177.343 175.510 0.226 0.000 1.019 233 N CA 0.904 54.046 53.050 0.153 0.000 0.856 233 N CB -0.161 38.381 38.487 0.092 0.000 0.993 233 N HN 0.053 nan 8.380 nan 0.000 0.426 234 L N 0.257 121.624 121.223 0.240 0.000 2.109 234 L HA 0.017 4.357 4.340 0.000 0.000 0.207 234 L C 2.015 179.118 176.870 0.388 0.000 1.086 234 L CA 1.048 56.068 54.840 0.300 0.000 0.760 234 L CB -0.875 41.330 42.059 0.243 0.000 0.910 234 L HN -0.017 nan 8.230 nan 0.000 0.437 235 F N 0.470 120.530 119.950 0.185 0.000 2.069 235 F HA -0.262 4.265 4.527 0.000 0.000 0.298 235 F C 2.803 178.703 175.800 0.167 0.000 1.113 235 F CA 2.122 60.169 58.000 0.079 0.000 1.214 235 F CB -0.410 38.610 39.000 0.034 0.000 0.978 235 F HN 0.046 nan 8.300 nan 0.000 0.474 236 R N -0.687 119.910 120.500 0.163 0.000 2.091 236 R HA -0.239 4.101 4.340 0.000 0.000 0.238 236 R C 2.461 178.764 176.300 0.005 0.000 1.136 236 R CA 1.961 58.069 56.100 0.014 0.000 0.959 236 R CB -0.965 29.390 30.300 0.093 0.000 0.856 236 R HN 0.423 nan 8.270 nan 0.000 0.437 237 F N 0.704 120.666 119.950 0.020 0.000 2.126 237 F HA -0.248 4.279 4.527 0.000 0.000 0.299 237 F C 1.904 177.687 175.800 -0.028 0.000 1.096 237 F CA 1.581 59.594 58.000 0.021 0.000 1.255 237 F CB -0.647 38.391 39.000 0.064 0.000 0.997 237 F HN 0.058 nan 8.300 nan 0.000 0.479 238 F N 0.797 120.660 119.950 -0.145 0.000 2.065 238 F HA -0.267 4.260 4.527 0.000 0.000 0.298 238 F C 1.955 177.462 175.800 -0.488 0.000 1.112 238 F CA 2.125 59.970 58.000 -0.259 0.000 1.212 238 F CB -0.643 38.329 39.000 -0.046 0.000 0.975 238 F HN -0.018 nan 8.300 nan 0.000 0.476 239 L N -0.123 120.769 121.223 -0.550 0.000 2.093 239 L HA -0.189 4.151 4.340 0.000 0.000 0.208 239 L C 2.390 178.589 176.870 -1.118 0.000 1.085 239 L CA 1.660 55.908 54.840 -0.986 0.000 0.755 239 L CB -0.806 40.751 42.059 -0.837 0.000 0.904 239 L HN 0.200 nan 8.230 nan 0.000 0.435 240 E N -0.421 119.436 120.200 -0.572 0.000 2.051 240 E HA -0.183 4.167 4.350 0.000 0.000 0.192 240 E C 2.086 178.534 176.600 -0.252 0.000 0.991 240 E CA 1.913 58.169 56.400 -0.241 0.000 0.799 240 E CB -0.049 29.604 29.700 -0.079 0.000 0.748 240 E HN 0.407 nan 8.360 nan 0.000 0.449 241 T N 1.211 115.446 114.554 -0.533 0.000 2.896 241 T HA -0.085 4.265 4.350 0.000 0.000 0.263 241 T C 1.747 176.233 174.700 -0.357 0.000 1.050 241 T CA 0.472 62.297 62.100 -0.458 0.000 1.140 241 T CB -0.168 68.227 68.868 -0.789 0.000 0.877 241 T HN 0.012 nan 8.240 nan 0.000 0.457 242 L N 1.039 121.884 121.223 -0.630 0.000 1.970 242 L HA -0.052 4.288 4.340 0.000 0.000 0.212 242 L C 1.943 178.703 176.870 -0.183 0.000 1.071 242 L CA 1.904 56.407 54.840 -0.561 0.000 0.751 242 L CB -1.119 40.397 42.059 -0.905 0.000 0.889 242 L HN 0.119 nan 8.230 nan 0.000 0.432 243 F N -1.110 118.666 119.950 -0.289 0.000 2.095 243 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 243 F C 2.592 178.252 175.800 -0.233 0.000 1.104 243 F CA 1.468 59.231 58.000 -0.396 0.000 1.232 243 F CB -1.648 36.924 39.000 -0.714 0.000 0.987 243 F HN 0.224 nan 8.300 nan 0.000 0.475 244 Y N 1.065 121.442 120.300 0.129 0.000 2.200 244 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 244 Y C 2.284 178.265 175.900 0.135 0.000 1.137 244 Y CA 1.712 59.962 58.100 0.249 0.000 1.163 244 Y CB -0.182 38.403 38.460 0.209 0.000 0.988 244 Y HN -0.086 nan 8.280 nan 0.000 0.518 245 E N -1.033 119.234 120.200 0.111 0.000 2.285 245 E HA -0.164 4.186 4.350 0.000 0.000 0.194 245 E C 1.788 178.433 176.600 0.075 0.000 0.997 245 E CA 0.625 57.051 56.400 0.043 0.000 0.845 245 E CB -0.552 29.161 29.700 0.021 0.000 0.782 245 E HN 0.551 nan 8.360 nan 0.000 0.491 246 Y N 0.970 121.222 120.300 -0.080 0.000 2.184 246 Y HA 0.014 4.564 4.550 0.000 0.000 0.290 246 Y C 1.029 177.005 175.900 0.127 0.000 1.129 246 Y CA 0.281 58.367 58.100 -0.022 0.000 1.144 246 Y CB -0.312 38.139 38.460 -0.016 0.000 0.995 246 Y HN -0.008 nan 8.280 nan 0.000 0.513 247 M N 1.421 121.029 119.600 0.013 0.000 2.261 247 M HA 0.065 4.545 4.480 0.000 0.000 0.350 247 M C -0.605 175.662 176.300 -0.055 0.000 1.343 247 M CA 0.880 56.067 55.300 -0.188 0.000 1.003 247 M CB 0.071 32.390 32.600 -0.468 0.000 1.848 247 M HN 0.103 nan 8.290 nan 0.000 0.456 248 T N 4.261 118.837 114.554 0.037 0.000 2.807 248 T HA 0.297 4.647 4.350 0.000 0.000 0.279 248 T C -1.124 173.628 174.700 0.087 0.000 0.993 248 T CA -0.609 61.529 62.100 0.062 0.000 0.970 248 T CB 0.878 69.779 68.868 0.056 0.000 0.950 248 T HN 0.594 nan 8.240 nan 0.000 0.441 249 D N 2.197 122.665 120.400 0.114 0.000 2.359 249 D HA 0.187 4.827 4.640 0.000 0.000 0.230 249 D C 0.464 176.802 176.300 0.064 0.000 1.118 249 D CA -0.333 53.751 54.000 0.141 0.000 0.844 249 D CB 0.830 41.706 40.800 0.128 0.000 1.059 249 D HN 0.501 nan 8.370 nan 0.000 0.493 250 E N 2.792 123.003 120.200 0.019 0.000 2.603 250 E HA 0.095 4.445 4.350 0.000 0.000 0.211 250 E C 1.351 177.891 176.600 -0.101 0.000 0.995 250 E CA -0.150 56.241 56.400 -0.014 0.000 0.990 250 E CB 0.648 30.343 29.700 -0.009 0.000 1.036 250 E HN 0.421 nan 8.360 nan 0.000 0.475 251 R N -0.059 120.312 120.500 -0.214 0.000 2.139 251 R HA -0.129 4.211 4.340 0.000 0.000 0.243 251 R C 1.119 177.014 176.300 -0.674 0.000 1.145 251 R CA 1.448 57.242 56.100 -0.509 0.000 0.976 251 R CB -0.128 29.683 30.300 -0.816 0.000 0.866 251 R HN 0.116 nan 8.270 nan 0.000 0.449 252 F N 0.281 120.156 119.950 -0.125 0.000 2.695 252 F HA 0.175 4.702 4.527 -0.000 0.000 0.303 252 F C 0.529 176.290 175.800 -0.065 0.000 1.091 252 F CA -0.287 57.632 58.000 -0.135 0.000 1.300 252 F CB 0.353 39.245 39.000 -0.180 0.000 1.071 252 F HN -0.368 nan 8.300 nan 0.000 0.578 253 K N 0.554 120.973 120.400 0.032 0.000 2.270 253 K HA 0.245 4.565 4.320 0.000 0.000 0.276 253 K C 0.753 177.356 176.600 0.004 0.000 1.023 253 K CA 0.108 56.408 56.287 0.022 0.000 0.955 253 K CB 1.745 34.246 32.500 0.002 0.000 0.975 253 K HN 0.066 nan 8.250 nan 0.000 0.471 254 S N 0.564 116.274 115.700 0.016 0.000 3.884 254 S HA -0.066 4.404 4.470 0.000 0.000 0.174 254 S C 1.540 176.144 174.600 0.007 0.000 0.872 254 S CA 0.616 58.823 58.200 0.012 0.000 1.015 254 S CB -0.445 62.772 63.200 0.028 0.000 1.395 254 S HN 0.686 nan 8.310 nan 0.000 0.737 255 T N 0.222 114.783 114.554 0.012 0.000 2.929 255 T HA 0.180 4.530 4.350 0.000 0.000 0.271 255 T C 0.754 175.455 174.700 0.001 0.000 1.085 255 T CA 1.738 63.841 62.100 0.006 0.000 1.125 255 T CB -1.409 67.464 68.868 0.008 0.000 0.874 255 T HN 0.648 nan 8.240 nan 0.000 0.494 263 Y N 0.743 121.000 120.300 -0.072 0.000 2.320 263 Y HA 0.594 5.144 4.550 0.000 0.000 0.324 263 Y C 1.669 177.593 175.900 0.040 0.000 1.190 263 Y CA -0.616 57.445 58.100 -0.065 0.000 1.215 263 Y CB 1.196 39.518 38.460 -0.230 0.000 1.221 263 Y HN 0.787 nan 8.280 nan 0.000 0.486 264 I N -0.345 120.420 120.570 0.326 0.000 3.045 264 I HA 0.035 4.205 4.170 0.000 0.000 0.288 264 I C 0.438 176.594 176.117 0.064 0.000 1.238 264 I CA -0.090 61.314 61.300 0.173 0.000 1.396 264 I CB 0.694 38.789 38.000 0.159 0.000 1.355 264 I HN 0.663 nan 8.210 nan 0.000 0.601 265 K N 1.315 121.663 120.400 -0.085 0.000 2.354 265 K HA 0.262 4.582 4.320 0.000 0.000 0.194 265 K C -0.313 175.933 176.600 -0.591 0.000 1.045 265 K CA 0.150 56.212 56.287 -0.375 0.000 1.026 265 K CB 0.198 32.373 32.500 -0.543 0.000 0.866 265 K HN 0.607 nan 8.250 nan 0.000 0.530 266 H N -0.372 118.735 119.070 0.060 0.000 2.851 266 H HA 0.338 4.894 4.556 0.000 0.000 0.372 266 H C -1.604 173.766 175.328 0.070 0.000 1.158 266 H CA -1.032 55.050 56.048 0.057 0.000 1.159 266 H CB 2.122 31.922 29.762 0.063 0.000 1.757 266 H HN -0.151 nan 8.280 nan 0.000 0.546 267 L N 1.361 122.701 121.223 0.196 0.000 2.441 267 L HA 0.586 4.926 4.340 0.000 0.000 0.270 267 L C -0.316 176.639 176.870 0.141 0.000 0.973 267 L CA -0.196 54.739 54.840 0.158 0.000 0.842 267 L CB 1.656 43.815 42.059 0.168 0.000 1.239 267 L HN 0.790 nan 8.230 nan 0.000 0.406 268 G N 4.127 113.022 108.800 0.158 0.000 2.379 268 G HA2 0.620 4.580 3.960 0.000 0.000 0.327 268 G HA3 0.620 4.580 3.960 0.000 0.000 0.327 268 G C -1.542 173.452 174.900 0.157 0.000 1.145 268 G CA -0.464 44.734 45.100 0.163 0.000 0.905 268 G HN 0.474 nan 8.290 nan 0.000 0.466 269 V N 2.506 122.450 119.914 0.050 0.000 2.531 269 V HA 0.364 4.484 4.120 0.000 0.000 0.301 269 V C -1.258 174.836 176.094 -0.001 0.000 1.034 269 V CA -0.823 61.560 62.300 0.139 0.000 0.865 269 V CB 1.285 33.225 31.823 0.196 0.000 0.995 269 V HN 0.679 nan 8.190 nan 0.000 0.424 270 Y N 5.137 125.527 120.300 0.150 0.000 2.331 270 Y HA 0.780 5.330 4.550 -0.000 0.000 0.338 270 Y C 0.059 175.994 175.900 0.059 0.000 0.992 270 Y CA -0.514 57.653 58.100 0.112 0.000 1.121 270 Y CB 1.763 40.268 38.460 0.075 0.000 1.184 270 Y HN 0.554 nan 8.280 nan 0.000 0.469 271 I N 2.463 123.075 120.570 0.070 0.000 2.908 271 I HA 0.277 4.447 4.170 0.000 0.000 0.300 271 I C -1.349 174.719 176.117 -0.082 0.000 1.385 271 I CA -0.847 60.387 61.300 -0.110 0.000 1.004 271 I CB 1.712 39.356 38.000 -0.593 0.000 1.309 271 I HN 0.578 nan 8.210 nan 0.000 0.449 272 N N 5.081 123.746 118.700 -0.058 0.000 2.479 272 N HA 0.129 4.869 4.740 0.000 0.000 0.257 272 N C -0.415 175.113 175.510 0.030 0.000 1.232 272 N CA 0.459 53.512 53.050 0.005 0.000 0.920 272 N CB 0.265 38.769 38.487 0.029 0.000 1.105 272 N HN 0.601 nan 8.380 nan 0.000 0.444 273 N N 0.033 118.763 118.700 0.050 0.000 2.714 273 N HA -0.217 4.523 4.740 0.000 0.000 0.253 273 N C 0.621 176.188 175.510 0.095 0.000 1.024 273 N CA 0.666 53.752 53.050 0.060 0.000 0.726 273 N CB -0.952 37.572 38.487 0.062 0.000 0.908 273 N HN 0.683 nan 8.380 nan 0.000 0.542 274 A N 0.029 122.867 122.820 0.030 0.000 1.978 274 A HA -0.181 4.139 4.320 0.000 0.000 0.220 274 A C 1.826 179.398 177.584 -0.021 0.000 1.170 274 A CA 1.575 53.601 52.037 -0.018 0.000 0.636 274 A CB 0.004 18.968 19.000 -0.059 0.000 0.810 274 A HN 0.346 nan 8.150 nan 0.000 0.448 275 D N -0.603 119.780 120.400 -0.029 0.000 2.264 275 D HA -0.097 4.543 4.640 0.000 0.000 0.208 275 D C 2.135 178.381 176.300 -0.090 0.000 0.966 275 D CA 1.778 55.748 54.000 -0.051 0.000 0.864 275 D CB -0.197 40.579 40.800 -0.040 0.000 0.933 275 D HN 0.669 nan 8.370 nan 0.000 0.499 276 T N -2.802 111.667 114.554 -0.142 0.000 3.054 276 T HA -0.064 4.286 4.350 0.000 0.000 0.259 276 T C 1.803 176.240 174.700 -0.438 0.000 1.092 276 T CA 0.390 62.317 62.100 -0.289 0.000 1.121 276 T CB -0.347 68.288 68.868 -0.387 0.000 0.912 276 T HN 0.115 nan 8.240 nan 0.000 0.489 277 Y N 1.160 121.290 120.300 -0.284 0.000 2.476 277 Y HA 0.406 4.956 4.550 0.000 0.000 0.283 277 Y C 2.580 178.364 175.900 -0.194 0.000 1.109 277 Y CA -0.164 57.688 58.100 -0.414 0.000 1.246 277 Y CB 0.003 37.835 38.460 -1.046 0.000 1.068 277 Y HN 0.058 nan 8.280 nan 0.000 0.552 278 K N 0.467 120.857 120.400 -0.015 0.000 2.077 278 K HA -0.293 4.027 4.320 0.000 0.000 0.213 278 K C 2.182 178.809 176.600 0.046 0.000 1.051 278 K CA 2.261 58.558 56.287 0.017 0.000 0.929 278 K CB -0.248 32.236 32.500 -0.026 0.000 0.715 278 K HN 0.426 nan 8.250 nan 0.000 0.451 279 E N 0.939 121.143 120.200 0.007 0.000 2.401 279 E HA -0.145 4.205 4.350 0.000 0.000 0.199 279 E C 1.094 177.716 176.600 0.037 0.000 1.023 279 E CA 1.025 57.429 56.400 0.007 0.000 0.859 279 E CB -0.325 29.357 29.700 -0.030 0.000 0.780 279 E HN 0.388 nan 8.360 nan 0.000 0.523 280 E N -0.020 120.244 120.200 0.108 0.000 2.479 280 E HA 0.137 4.487 4.350 0.000 0.000 0.193 280 E C 2.013 178.703 176.600 0.149 0.000 1.049 280 E CA 0.502 56.987 56.400 0.142 0.000 0.870 280 E CB 0.539 30.417 29.700 0.297 0.000 0.944 280 E HN 0.440 nan 8.360 nan 0.000 0.492 281 V N 1.606 121.625 119.914 0.175 0.000 2.255 281 V HA -0.183 3.937 4.120 0.000 0.000 0.243 281 V C 2.185 178.363 176.094 0.139 0.000 1.038 281 V CA 1.519 63.916 62.300 0.163 0.000 1.008 281 V CB -0.199 31.723 31.823 0.165 0.000 0.645 281 V HN 0.111 nan 8.190 nan 0.000 0.449 282 E N 0.123 120.383 120.200 0.099 0.000 2.150 282 E HA -0.201 4.149 4.350 0.000 0.000 0.193 282 E C 2.121 178.775 176.600 0.089 0.000 0.985 282 E CA 0.994 57.453 56.400 0.098 0.000 0.814 282 E CB -0.275 29.467 29.700 0.071 0.000 0.752 282 E HN 0.532 nan 8.360 nan 0.000 0.466 283 K N 0.569 120.977 120.400 0.013 0.000 2.057 283 K HA -0.083 4.237 4.320 0.000 0.000 0.207 283 K C 2.033 178.564 176.600 -0.115 0.000 1.049 283 K CA 1.143 57.358 56.287 -0.120 0.000 0.931 283 K CB -0.032 32.323 32.500 -0.241 0.000 0.714 283 K HN 0.063 nan 8.250 nan 0.000 0.440 284 A N 1.362 124.183 122.820 0.001 0.000 1.902 284 A HA -0.179 4.141 4.320 0.000 0.000 0.217 284 A C 2.130 179.924 177.584 0.351 0.000 1.181 284 A CA 1.432 53.529 52.037 0.101 0.000 0.623 284 A CB -0.512 18.488 19.000 -0.000 0.000 0.818 284 A HN 0.316 nan 8.150 nan 0.000 0.443 285 R N -0.482 120.245 120.500 0.378 0.000 2.092 285 R HA -0.071 4.269 4.340 0.000 0.000 0.231 285 R C 1.964 178.575 176.300 0.518 0.000 1.119 285 R CA 1.579 57.942 56.100 0.439 0.000 0.970 285 R CB -0.281 30.159 30.300 0.232 0.000 0.864 285 R HN 0.382 nan 8.270 nan 0.000 0.440 286 V N 0.014 120.195 119.914 0.445 0.000 2.283 286 V HA -0.239 3.881 4.120 0.000 0.000 0.243 286 V C 2.018 178.502 176.094 0.651 0.000 1.039 286 V CA 1.495 64.132 62.300 0.561 0.000 1.016 286 V CB -0.762 31.285 31.823 0.373 0.000 0.650 286 V HN 0.264 nan 8.190 nan 0.000 0.449 287 Y N 0.143 120.619 120.300 0.292 0.000 2.151 287 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 287 Y C 2.559 178.594 175.900 0.226 0.000 1.166 287 Y CA 1.550 59.781 58.100 0.218 0.000 1.163 287 Y CB -1.331 37.221 38.460 0.153 0.000 0.974 287 Y HN 0.495 nan 8.280 nan 0.000 0.511 288 Y N -0.608 119.924 120.300 0.387 0.000 2.128 288 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 288 Y C 2.325 178.419 175.900 0.323 0.000 1.154 288 Y CA 1.608 59.906 58.100 0.329 0.000 1.149 288 Y CB -1.298 37.395 38.460 0.388 0.000 0.976 288 Y HN 0.040 nan 8.280 nan 0.000 0.505 289 F N 1.158 120.932 119.950 -0.293 0.000 2.146 289 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 289 F C 2.492 178.158 175.800 -0.224 0.000 1.096 289 F CA 1.687 59.392 58.000 -0.490 0.000 1.275 289 F CB -0.948 37.911 39.000 -0.236 0.000 1.008 289 F HN 0.146 nan 8.300 nan 0.000 0.480 290 G N -0.617 108.153 108.800 -0.050 0.000 2.513 290 G HA2 -0.337 3.623 3.960 0.000 0.000 0.219 290 G HA3 -0.337 3.623 3.960 0.000 0.000 0.219 290 G C 1.646 176.466 174.900 -0.134 0.000 1.160 290 G CA 1.713 46.820 45.100 0.011 0.000 0.767 290 G HN 0.401 nan 8.290 nan 0.000 0.571 291 T N -0.621 113.862 114.554 -0.118 0.000 2.812 291 T HA -0.085 4.265 4.350 0.000 0.000 0.264 291 T C 2.013 176.674 174.700 -0.066 0.000 1.042 291 T CA 1.182 63.213 62.100 -0.115 0.000 1.140 291 T CB -0.294 68.485 68.868 -0.149 0.000 0.870 291 T HN 0.316 nan 8.240 nan 0.000 0.445 292 Y N 0.775 120.939 120.300 -0.227 0.000 2.200 292 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 292 Y C 2.242 177.905 175.900 -0.395 0.000 1.137 292 Y CA 0.743 58.711 58.100 -0.220 0.000 1.163 292 Y CB -0.584 37.576 38.460 -0.500 0.000 0.988 292 Y HN 0.280 nan 8.280 nan 0.000 0.518 293 Y N 0.259 120.003 120.300 -0.927 0.000 2.114 293 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 293 Y C 2.503 178.119 175.900 -0.473 0.000 1.143 293 Y CA 1.943 59.531 58.100 -0.854 0.000 1.135 293 Y CB -0.986 36.869 38.460 -1.007 0.000 0.980 293 Y HN 0.128 nan 8.280 nan 0.000 0.499 294 A N -0.700 121.950 122.820 -0.283 0.000 1.892 294 A HA -0.294 4.026 4.320 0.000 0.000 0.218 294 A C 2.526 179.957 177.584 -0.256 0.000 1.188 294 A CA 2.386 54.287 52.037 -0.227 0.000 0.631 294 A CB -1.580 17.371 19.000 -0.081 0.000 0.822 294 A HN 0.558 nan 8.150 nan 0.000 0.447 295 S N -0.922 114.631 115.700 -0.245 0.000 2.368 295 S HA -0.242 4.228 4.470 0.000 0.000 0.225 295 S C 2.153 176.568 174.600 -0.308 0.000 1.030 295 S CA 1.710 59.797 58.200 -0.188 0.000 0.999 295 S CB -0.431 62.729 63.200 -0.068 0.000 0.844 295 S HN 0.676 nan 8.310 nan 0.000 0.459 296 Q N 0.143 119.615 119.800 -0.546 0.000 2.135 296 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 296 Q C 2.275 178.094 176.000 -0.303 0.000 0.981 296 Q CA 1.574 57.094 55.803 -0.471 0.000 0.856 296 Q CB -0.283 28.092 28.738 -0.606 0.000 0.902 296 Q HN 0.545 nan 8.270 nan 0.000 0.425 297 L N -0.009 120.986 121.223 -0.379 0.000 2.027 297 L HA -0.176 4.164 4.340 0.000 0.000 0.206 297 L C 2.288 179.088 176.870 -0.116 0.000 1.074 297 L CA 0.938 55.613 54.840 -0.275 0.000 0.745 297 L CB -0.332 41.519 42.059 -0.347 0.000 0.898 297 L HN 0.238 nan 8.230 nan 0.000 0.433 298 I N -0.029 120.497 120.570 -0.073 0.000 2.226 298 I HA -0.254 3.916 4.170 0.000 0.000 0.245 298 I C 2.680 178.868 176.117 0.118 0.000 1.100 298 I CA 1.207 62.540 61.300 0.055 0.000 1.374 298 I CB -0.430 37.650 38.000 0.133 0.000 1.057 298 I HN 0.182 nan 8.210 nan 0.000 0.413 299 A N 0.843 123.711 122.820 0.080 0.000 2.066 299 A HA 0.248 4.568 4.320 0.000 0.000 0.218 299 A C 1.546 179.095 177.584 -0.058 0.000 1.157 299 A CA 0.618 52.715 52.037 0.100 0.000 0.670 299 A CB -0.587 18.451 19.000 0.063 0.000 0.804 299 A HN 0.327 nan 8.150 nan 0.000 0.453 300 A N 0.976 123.766 122.820 -0.050 0.000 2.520 300 A HA 0.476 4.796 4.320 0.000 0.000 0.245 300 A C -2.431 175.059 177.584 -0.157 0.000 1.072 300 A CA -0.867 51.102 52.037 -0.115 0.000 0.761 300 A CB -0.320 18.718 19.000 0.064 0.000 1.004 300 A HN 0.252 nan 8.150 nan 0.000 0.499 301 P HA 0.196 nan 4.420 nan 0.000 0.274 301 P C 0.800 178.098 177.300 -0.002 0.000 1.237 301 P CA -0.276 62.741 63.100 -0.138 0.000 0.793 301 P CB 0.861 32.451 31.700 -0.183 0.000 0.977 302 S N 0.922 116.610 115.700 -0.020 0.000 2.419 302 S HA -0.153 4.317 4.470 0.000 0.000 0.235 302 S C 1.535 176.094 174.600 -0.067 0.000 1.019 302 S CA 1.415 59.597 58.200 -0.029 0.000 0.982 302 S CB -0.928 62.239 63.200 -0.055 0.000 0.789 302 S HN 0.643 nan 8.310 nan 0.000 0.490 303 N N 0.799 119.468 118.700 -0.052 0.000 2.244 303 N HA -0.132 4.608 4.740 0.000 0.000 0.183 303 N C 1.304 176.741 175.510 -0.121 0.000 1.016 303 N CA 1.337 54.339 53.050 -0.081 0.000 0.866 303 N CB -0.785 37.633 38.487 -0.115 0.000 0.980 303 N HN 0.475 nan 8.380 nan 0.000 0.430 304 Y N 0.495 120.768 120.300 -0.045 0.000 2.206 304 Y HA 0.113 4.663 4.550 -0.000 0.000 0.292 304 Y C 1.207 177.082 175.900 -0.043 0.000 1.123 304 Y CA 0.607 58.710 58.100 0.006 0.000 1.142 304 Y CB -0.113 38.411 38.460 0.107 0.000 1.006 304 Y HN 0.155 nan 8.280 nan 0.000 0.518 305 C N 2.939 122.298 119.300 0.099 0.000 2.206 305 C HA 0.500 4.960 4.460 0.000 0.000 0.324 305 C C -0.391 174.537 174.990 -0.104 0.000 1.120 305 C CA -0.887 58.133 59.018 0.002 0.000 1.546 305 C CB -2.466 25.282 27.740 0.013 0.000 2.023 305 C HN 0.551 nan 8.230 nan 0.000 0.448 306 N N 4.359 122.924 118.700 -0.223 0.000 2.577 306 N HA 0.669 5.409 4.740 0.000 0.000 0.285 306 N C -2.528 172.811 175.510 -0.285 0.000 1.309 306 N CA -1.696 51.091 53.050 -0.438 0.000 0.798 306 N CB 0.741 38.542 38.487 -1.142 0.000 1.463 306 N HN 0.059 nan 8.380 nan 0.000 0.518 307 P HA -0.141 nan 4.420 nan 0.000 0.216 307 P C 1.069 178.353 177.300 -0.026 0.000 1.150 307 P CA 0.906 63.971 63.100 -0.057 0.000 0.837 307 P CB 0.190 31.911 31.700 0.036 0.000 0.786 308 V N 0.081 119.970 119.914 -0.042 0.000 2.379 308 V HA -0.184 3.936 4.120 0.000 0.000 0.245 308 V C 2.478 178.571 176.094 -0.000 0.000 1.044 308 V CA 2.394 64.708 62.300 0.024 0.000 1.036 308 V CB -1.584 30.291 31.823 0.086 0.000 0.664 308 V HN 0.249 nan 8.190 nan 0.000 0.453 309 S N 0.145 115.817 115.700 -0.046 0.000 2.428 309 S HA -0.098 4.372 4.470 0.000 0.000 0.230 309 S C 1.915 176.511 174.600 -0.007 0.000 1.014 309 S CA 1.074 59.265 58.200 -0.015 0.000 0.957 309 S CB -0.424 62.767 63.200 -0.015 0.000 0.784 309 S HN 0.353 nan 8.310 nan 0.000 0.499 310 L N 3.203 124.409 121.223 -0.027 0.000 1.994 310 L HA -0.037 4.303 4.340 0.000 0.000 0.208 310 L C 2.688 179.564 176.870 0.009 0.000 1.071 310 L CA 2.289 57.119 54.840 -0.016 0.000 0.745 310 L CB -1.332 40.708 42.059 -0.031 0.000 0.892 310 L HN 0.550 nan 8.230 nan 0.000 0.431 311 S N -0.893 114.817 115.700 0.017 0.000 2.383 311 S HA -0.169 4.301 4.470 0.000 0.000 0.227 311 S C 1.866 176.477 174.600 0.018 0.000 1.026 311 S CA 1.084 59.304 58.200 0.034 0.000 0.981 311 S CB -0.888 62.349 63.200 0.062 0.000 0.818 311 S HN 0.518 nan 8.310 nan 0.000 0.472 312 N N 2.994 121.705 118.700 0.019 0.000 2.094 312 N HA -0.036 4.704 4.740 0.000 0.000 0.191 312 N C 1.969 177.483 175.510 0.007 0.000 1.023 312 N CA 1.730 54.784 53.050 0.008 0.000 0.857 312 N CB -1.085 37.416 38.487 0.024 0.000 1.013 312 N HN 0.642 nan 8.380 nan 0.000 0.426 313 A N 0.715 123.558 122.820 0.038 0.000 1.902 313 A HA 0.027 4.347 4.320 0.000 0.000 0.217 313 A C 2.360 180.008 177.584 0.107 0.000 1.181 313 A CA 1.990 54.081 52.037 0.090 0.000 0.623 313 A CB -0.896 18.153 19.000 0.081 0.000 0.818 313 A HN 0.331 nan 8.150 nan 0.000 0.443 314 A N -0.552 122.307 122.820 0.064 0.000 1.902 314 A HA -0.009 4.311 4.320 0.000 0.000 0.217 314 A C 2.242 179.785 177.584 -0.068 0.000 1.181 314 A CA 1.782 53.848 52.037 0.049 0.000 0.623 314 A CB -1.013 18.016 19.000 0.049 0.000 0.818 314 A HN 0.380 nan 8.150 nan 0.000 0.443 315 V N 0.094 119.895 119.914 -0.189 0.000 2.255 315 V HA -0.328 3.792 4.120 0.000 0.000 0.247 315 V C 2.581 178.450 176.094 -0.376 0.000 1.051 315 V CA 2.532 64.506 62.300 -0.544 0.000 1.018 315 V CB -0.750 30.752 31.823 -0.535 0.000 0.641 315 V HN 0.805 nan 8.190 nan 0.000 0.445 316 E N -0.268 119.840 120.200 -0.153 0.000 2.058 316 E HA -0.291 4.059 4.350 0.000 0.000 0.194 316 E C 2.197 178.773 176.600 -0.039 0.000 0.997 316 E CA 1.852 58.216 56.400 -0.060 0.000 0.801 316 E CB -0.207 29.517 29.700 0.042 0.000 0.746 316 E HN 0.450 nan 8.360 nan 0.000 0.450 317 L N 0.749 121.988 121.223 0.027 0.000 2.042 317 L HA -0.132 4.208 4.340 0.000 0.000 0.210 317 L C 2.268 179.121 176.870 -0.027 0.000 1.076 317 L CA 2.211 57.064 54.840 0.022 0.000 0.749 317 L CB -0.575 41.514 42.059 0.051 0.000 0.893 317 L HN 0.200 nan 8.230 nan 0.000 0.432 318 A N -1.315 121.478 122.820 -0.044 0.000 1.972 318 A HA -0.228 4.092 4.320 0.000 0.000 0.219 318 A C 2.201 179.808 177.584 0.038 0.000 1.169 318 A CA 1.749 53.791 52.037 0.007 0.000 0.635 318 A CB -0.483 18.552 19.000 0.059 0.000 0.810 318 A HN 0.670 nan 8.150 nan 0.000 0.446 319 Q N -0.548 119.244 119.800 -0.013 0.000 2.137 319 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 319 Q C 1.880 177.870 176.000 -0.016 0.000 0.960 319 Q CA 1.311 57.128 55.803 0.024 0.000 0.847 319 Q CB -0.100 28.635 28.738 -0.004 0.000 0.915 319 Q HN 0.616 nan 8.270 nan 0.000 0.448 320 K N 0.171 120.531 120.400 -0.066 0.000 2.283 320 K HA -0.041 4.279 4.320 0.000 0.000 0.202 320 K C 1.461 178.026 176.600 -0.059 0.000 1.048 320 K CA 0.735 56.960 56.287 -0.104 0.000 0.948 320 K CB 0.244 32.612 32.500 -0.220 0.000 0.742 320 K HN 0.171 nan 8.250 nan 0.000 0.458 321 L N 0.198 121.406 121.223 -0.025 0.000 2.766 321 L HA 0.123 4.463 4.340 0.000 0.000 0.242 321 L C -0.231 176.652 176.870 0.021 0.000 1.136 321 L CA -0.152 54.680 54.840 -0.012 0.000 0.933 321 L CB 0.223 42.270 42.059 -0.020 0.000 1.241 321 L HN 0.203 nan 8.230 nan 0.000 0.522 322 N N 1.029 119.749 118.700 0.033 0.000 2.754 322 N HA -0.153 4.587 4.740 0.000 0.000 0.248 322 N C -0.283 175.272 175.510 0.075 0.000 1.093 322 N CA 0.712 53.793 53.050 0.051 0.000 0.699 322 N CB -1.353 37.152 38.487 0.030 0.000 1.016 322 N HN 0.270 nan 8.380 nan 0.000 0.552 323 L N 0.577 121.863 121.223 0.104 0.000 2.439 323 L HA 0.287 4.627 4.340 0.000 0.000 0.259 323 L C 1.137 178.099 176.870 0.154 0.000 1.129 323 L CA -0.461 54.460 54.840 0.134 0.000 0.803 323 L CB 0.622 42.762 42.059 0.135 0.000 1.161 323 L HN -0.004 nan 8.230 nan 0.000 0.462 324 E N 0.513 120.783 120.200 0.118 0.000 2.343 324 E HA 0.332 4.682 4.350 0.000 0.000 0.269 324 E C -1.535 175.162 176.600 0.162 0.000 1.047 324 E CA -0.244 56.196 56.400 0.067 0.000 0.874 324 E CB 1.186 30.881 29.700 -0.007 0.000 1.033 324 E HN 0.409 nan 8.360 nan 0.000 0.409 325 Y N -0.598 119.719 120.300 0.027 0.000 2.534 325 Y HA 0.600 5.150 4.550 0.000 0.000 0.345 325 Y C -1.156 174.764 175.900 0.034 0.000 1.031 325 Y CA -1.272 56.858 58.100 0.049 0.000 1.022 325 Y CB 1.423 39.928 38.460 0.075 0.000 1.292 325 Y HN 0.259 nan 8.280 nan 0.000 0.459 326 K N 3.884 124.391 120.400 0.179 0.000 2.443 326 K HA 0.623 4.943 4.320 0.000 0.000 0.252 326 K C -1.891 174.905 176.600 0.327 0.000 0.933 326 K CA -0.827 55.556 56.287 0.161 0.000 0.792 326 K CB 1.448 34.003 32.500 0.093 0.000 1.185 326 K HN 0.768 nan 8.250 nan 0.000 0.425 327 I N 5.435 126.189 120.570 0.307 0.000 2.382 327 I HA 0.270 4.440 4.170 0.000 0.000 0.286 327 I C -0.639 175.615 176.117 0.229 0.000 1.002 327 I CA -0.897 60.572 61.300 0.282 0.000 1.135 327 I CB 1.030 39.176 38.000 0.243 0.000 1.288 327 I HN 0.514 nan 8.210 nan 0.000 0.448 328 L N 5.823 127.196 121.223 0.251 0.000 2.292 328 L HA 0.646 4.986 4.340 0.000 0.000 0.284 328 L C 0.933 177.912 176.870 0.182 0.000 1.065 328 L CA 0.232 55.179 54.840 0.177 0.000 0.806 328 L CB 1.299 43.414 42.059 0.094 0.000 1.175 328 L HN 0.704 nan 8.230 nan 0.000 0.431 329 G N 1.684 110.559 108.800 0.125 0.000 2.552 329 G HA2 0.466 4.426 3.960 0.000 0.000 0.318 329 G HA3 0.466 4.426 3.960 0.000 0.000 0.318 329 G C 0.902 175.842 174.900 0.067 0.000 1.240 329 G CA -0.611 44.550 45.100 0.102 0.000 1.002 329 G HN 0.365 nan 8.290 nan 0.000 0.493 330 V N 0.041 119.976 119.914 0.035 0.000 2.250 330 V HA -0.253 3.867 4.120 0.000 0.000 0.250 330 V C 2.938 179.037 176.094 0.008 0.000 1.060 330 V CA 2.617 64.916 62.300 -0.002 0.000 1.030 330 V CB -0.597 31.217 31.823 -0.015 0.000 0.643 330 V HN 0.714 nan 8.190 nan 0.000 0.445 331 K N -0.022 120.390 120.400 0.019 0.000 2.009 331 K HA -0.240 4.080 4.320 0.000 0.000 0.210 331 K C 2.263 178.878 176.600 0.025 0.000 1.049 331 K CA 2.098 58.397 56.287 0.020 0.000 0.929 331 K CB -0.333 32.181 32.500 0.024 0.000 0.714 331 K HN 0.585 nan 8.250 nan 0.000 0.440 332 E N -0.035 120.186 120.200 0.035 0.000 2.150 332 E HA -0.161 4.189 4.350 0.000 0.000 0.193 332 E C 1.838 178.455 176.600 0.029 0.000 0.985 332 E CA 0.886 57.308 56.400 0.037 0.000 0.814 332 E CB 0.013 29.743 29.700 0.049 0.000 0.752 332 E HN 0.255 nan 8.360 nan 0.000 0.466 333 L N 0.530 121.771 121.223 0.030 0.000 2.141 333 L HA -0.159 4.181 4.340 0.000 0.000 0.209 333 L C 2.291 179.175 176.870 0.023 0.000 1.094 333 L CA 1.174 56.033 54.840 0.032 0.000 0.763 333 L CB -0.267 41.820 42.059 0.046 0.000 0.908 333 L HN 0.142 nan 8.230 nan 0.000 0.437 334 E N -0.139 120.068 120.200 0.012 0.000 2.072 334 E HA -0.253 4.097 4.350 0.000 0.000 0.191 334 E C 2.030 178.640 176.600 0.018 0.000 0.985 334 E CA 1.004 57.410 56.400 0.010 0.000 0.801 334 E CB 0.036 29.739 29.700 0.004 0.000 0.750 334 E HN 0.290 nan 8.360 nan 0.000 0.452 335 E N 0.814 121.026 120.200 0.019 0.000 2.153 335 E HA -0.122 4.228 4.350 0.000 0.000 0.194 335 E C 1.581 178.195 176.600 0.023 0.000 0.988 335 E CA 0.803 57.215 56.400 0.020 0.000 0.811 335 E CB 0.023 29.735 29.700 0.021 0.000 0.746 335 E HN 0.193 nan 8.360 nan 0.000 0.466 336 L N 0.236 121.475 121.223 0.028 0.000 2.591 336 L HA 0.109 4.449 4.340 0.000 0.000 0.228 336 L C 0.335 177.228 176.870 0.039 0.000 1.133 336 L CA 0.200 55.060 54.840 0.034 0.000 0.880 336 L CB -0.109 41.974 42.059 0.039 0.000 1.033 336 L HN 0.036 nan 8.230 nan 0.000 0.450 337 K N -0.345 120.077 120.400 0.037 0.000 3.129 337 K HA -0.196 4.124 4.320 0.000 0.000 0.273 337 K C 0.010 176.645 176.600 0.058 0.000 1.123 337 K CA 0.732 57.044 56.287 0.041 0.000 0.800 337 K CB -1.859 30.664 32.500 0.038 0.000 1.238 337 K HN 0.388 nan 8.250 nan 0.000 0.492 338 M N 0.631 120.272 119.600 0.069 0.000 3.596 338 M HA 0.034 4.514 4.480 0.000 0.000 0.219 338 M C 1.671 178.025 176.300 0.090 0.000 1.471 338 M CA 0.498 55.862 55.300 0.106 0.000 1.644 338 M CB 0.058 32.765 32.600 0.179 0.000 1.083 338 M HN 0.324 nan 8.290 nan 0.000 0.579 339 G N 0.454 109.295 108.800 0.069 0.000 2.448 339 G HA2 -0.059 3.901 3.960 0.000 0.000 0.218 339 G HA3 -0.059 3.901 3.960 0.000 0.000 0.218 339 G C 1.480 176.408 174.900 0.045 0.000 1.135 339 G CA 0.928 46.056 45.100 0.047 0.000 0.784 339 G HN 0.663 nan 8.290 nan 0.000 0.543 340 A N 0.311 123.174 122.820 0.072 0.000 1.854 340 A HA 0.030 4.350 4.320 0.000 0.000 0.214 340 A C 2.184 179.797 177.584 0.049 0.000 1.192 340 A CA 1.582 53.654 52.037 0.059 0.000 0.611 340 A CB -0.763 18.263 19.000 0.044 0.000 0.832 340 A HN 0.366 nan 8.150 nan 0.000 0.442 341 Y N 0.773 121.043 120.300 -0.050 0.000 2.097 341 Y HA -0.190 4.360 4.550 0.000 0.000 0.282 341 Y C 1.976 177.832 175.900 -0.074 0.000 1.152 341 Y CA 1.745 59.817 58.100 -0.047 0.000 1.136 341 Y CB -0.843 37.630 38.460 0.022 0.000 0.975 341 Y HN 0.204 nan 8.280 nan 0.000 0.498 342 L N -0.749 120.349 121.223 -0.207 0.000 2.079 342 L HA -0.260 4.080 4.340 0.000 0.000 0.210 342 L C 2.575 179.305 176.870 -0.233 0.000 1.081 342 L CA 1.575 56.232 54.840 -0.305 0.000 0.752 342 L CB -0.777 41.176 42.059 -0.177 0.000 0.896 342 L HN 0.136 nan 8.230 nan 0.000 0.433 343 S N -0.501 115.086 115.700 -0.187 0.000 2.365 343 S HA -0.186 4.284 4.470 0.000 0.000 0.225 343 S C 2.007 176.237 174.600 -0.617 0.000 1.039 343 S CA 1.500 59.545 58.200 -0.259 0.000 1.033 343 S CB -0.322 62.787 63.200 -0.152 0.000 0.887 343 S HN 0.200 nan 8.310 nan 0.000 0.447 344 V N 1.174 120.693 119.914 -0.657 0.000 2.407 344 V HA -0.129 3.991 4.120 0.000 0.000 0.248 344 V C 2.405 178.303 176.094 -0.326 0.000 1.055 344 V CA 1.894 63.766 62.300 -0.714 0.000 1.049 344 V CB -1.194 30.434 31.823 -0.325 0.000 0.662 344 V HN 0.604 nan 8.190 nan 0.000 0.455 345 G N -1.096 107.566 108.800 -0.231 0.000 2.985 345 G HA2 -0.066 3.894 3.960 0.000 0.000 0.209 345 G HA3 -0.066 3.894 3.960 0.000 0.000 0.209 345 G C 1.466 176.319 174.900 -0.079 0.000 1.165 345 G CA -0.027 45.000 45.100 -0.122 0.000 0.776 345 G HN 0.437 nan 8.290 nan 0.000 0.541 346 K N 0.210 120.555 120.400 -0.092 0.000 2.113 346 K HA -0.099 4.221 4.320 0.000 0.000 0.208 346 K C 2.411 179.023 176.600 0.020 0.000 1.047 346 K CA 1.210 57.480 56.287 -0.028 0.000 0.928 346 K CB -0.126 32.376 32.500 0.004 0.000 0.716 346 K HN 0.270 nan 8.250 nan 0.000 0.446 347 G N 0.048 108.881 108.800 0.056 0.000 2.985 347 G HA2 -0.048 3.912 3.960 0.000 0.000 0.209 347 G HA3 -0.048 3.912 3.960 0.000 0.000 0.209 347 G C 0.159 175.090 174.900 0.052 0.000 1.165 347 G CA -0.217 44.932 45.100 0.083 0.000 0.776 347 G HN 0.133 nan 8.290 nan 0.000 0.541 348 S N 0.092 115.816 115.700 0.039 0.000 2.585 348 S HA 0.360 4.830 4.470 0.000 0.000 0.277 348 S C 1.727 176.297 174.600 -0.049 0.000 1.241 348 S CA -0.613 57.611 58.200 0.040 0.000 1.041 348 S CB 0.874 64.145 63.200 0.119 0.000 0.987 348 S HN 0.300 nan 8.310 nan 0.000 0.512 349 M N 3.087 122.576 119.600 -0.185 0.000 2.460 349 M HA 0.126 4.606 4.480 0.000 0.000 0.263 349 M C -0.844 175.209 176.300 -0.412 0.000 1.071 349 M CA 0.951 56.041 55.300 -0.350 0.000 1.096 349 M CB -0.455 31.843 32.600 -0.503 0.000 1.408 349 M HN 0.534 nan 8.290 nan 0.000 0.463 350 Y N 3.004 123.304 120.300 0.000 0.000 2.335 350 Y HA 0.496 5.046 4.550 -0.000 0.000 0.339 350 Y C -2.096 173.803 175.900 -0.002 0.000 0.987 350 Y CA -2.956 55.146 58.100 0.004 0.000 1.140 350 Y CB 0.191 38.659 38.460 0.013 0.000 1.173 350 Y HN 0.069 nan 8.280 nan 0.000 0.486 351 P HA -0.034 nan 4.420 nan 0.000 0.269 351 P C -0.709 176.633 177.300 0.070 0.000 1.209 351 P CA -0.169 62.969 63.100 0.063 0.000 0.776 351 P CB 0.814 32.547 31.700 0.055 0.000 0.876 352 N N 2.093 120.789 118.700 -0.006 0.000 2.454 352 N HA 0.080 4.820 4.740 0.000 0.000 0.254 352 N C 0.127 175.703 175.510 0.110 0.000 1.228 352 N CA 0.549 53.592 53.050 -0.012 0.000 0.900 352 N CB 0.131 38.413 38.487 -0.342 0.000 1.089 352 N HN 0.222 nan 8.380 nan 0.000 0.449 353 K N 1.906 122.432 120.400 0.210 0.000 2.507 353 K HA 0.282 4.602 4.320 0.000 0.000 0.252 353 K C -1.232 175.551 176.600 0.304 0.000 0.943 353 K CA -0.512 55.913 56.287 0.231 0.000 0.808 353 K CB 1.537 34.127 32.500 0.149 0.000 1.142 353 K HN 0.416 nan 8.250 nan 0.000 0.426 354 F N 3.988 124.041 119.950 0.171 0.000 2.405 354 F HA 0.425 4.952 4.527 0.000 0.000 0.355 354 F C -0.037 175.798 175.800 0.057 0.000 1.121 354 F CA -0.894 57.140 58.000 0.057 0.000 1.112 354 F CB 0.537 39.523 39.000 -0.023 0.000 1.126 354 F HN 0.395 nan 8.300 nan 0.000 0.481 355 I N 6.228 126.760 120.570 -0.064 0.000 2.342 355 I HA 0.187 4.357 4.170 0.000 0.000 0.291 355 I C -0.506 175.751 176.117 0.233 0.000 1.010 355 I CA -0.264 61.101 61.300 0.108 0.000 1.308 355 I CB 0.926 38.945 38.000 0.031 0.000 1.400 355 I HN 0.598 nan 8.210 nan 0.000 0.488 356 H N 6.956 126.205 119.070 0.298 0.000 2.917 356 H HA 0.381 4.937 4.556 -0.000 0.000 0.279 356 H C -1.480 174.079 175.328 0.385 0.000 1.211 356 H CA -0.972 55.312 56.048 0.392 0.000 1.534 356 H CB 0.848 30.907 29.762 0.495 0.000 1.581 356 H HN 0.366 nan 8.280 nan 0.000 0.510 357 L N 3.382 124.959 121.223 0.590 0.000 2.357 357 L HA 0.381 4.721 4.340 0.000 0.000 0.273 357 L C 0.194 177.425 176.870 0.602 0.000 1.080 357 L CA 0.016 55.140 54.840 0.472 0.000 0.803 357 L CB 1.804 44.066 42.059 0.339 0.000 1.174 357 L HN 0.605 nan 8.230 nan 0.000 0.443 358 T N 2.052 116.841 114.554 0.392 0.000 2.928 358 T HA 0.319 4.669 4.350 0.000 0.000 0.296 358 T C -1.388 173.475 174.700 0.272 0.000 1.000 358 T CA -0.365 61.908 62.100 0.288 0.000 0.989 358 T CB 0.898 69.826 68.868 0.100 0.000 1.005 358 T HN 0.305 nan 8.240 nan 0.000 0.442 359 Y N 3.163 123.584 120.300 0.202 0.000 2.331 359 Y HA 0.521 5.071 4.550 0.000 0.000 0.338 359 Y C -0.316 175.600 175.900 0.026 0.000 0.992 359 Y CA -0.759 57.423 58.100 0.137 0.000 1.121 359 Y CB 0.763 39.367 38.460 0.240 0.000 1.184 359 Y HN 0.435 nan 8.280 nan 0.000 0.469 360 K N 2.734 122.780 120.400 -0.591 0.000 2.292 360 K HA 0.652 4.972 4.320 0.000 0.000 0.257 360 K C -0.510 175.655 176.600 -0.725 0.000 0.940 360 K CA -0.904 55.093 56.287 -0.482 0.000 0.811 360 K CB 1.202 33.566 32.500 -0.227 0.000 1.120 360 K HN 0.722 nan 8.250 nan 0.000 0.428 361 S N 1.140 116.598 115.700 -0.404 0.000 2.585 361 S HA 0.351 4.821 4.470 0.000 0.000 0.273 361 S C 1.756 176.270 174.600 -0.143 0.000 1.339 361 S CA 0.029 58.106 58.200 -0.206 0.000 1.028 361 S CB 0.958 64.175 63.200 0.028 0.000 0.906 361 S HN 0.867 nan 8.310 nan 0.000 0.528 362 K N 1.493 121.842 120.400 -0.085 0.000 2.432 362 K HA 0.234 4.554 4.320 0.000 0.000 0.196 362 K C 0.934 177.514 176.600 -0.035 0.000 1.038 362 K CA 0.872 57.122 56.287 -0.062 0.000 0.986 362 K CB -0.641 31.834 32.500 -0.042 0.000 0.782 362 K HN 0.757 nan 8.250 nan 0.000 0.485 363 G N -0.470 108.318 108.800 -0.020 0.000 2.613 363 G HA2 0.412 4.372 3.960 0.000 0.000 0.303 363 G HA3 0.412 4.372 3.960 0.000 0.000 0.303 363 G C -0.314 174.578 174.900 -0.012 0.000 1.312 363 G CA 0.072 45.166 45.100 -0.011 0.000 1.036 363 G HN 0.542 nan 8.290 nan 0.000 0.513 364 D N -1.005 119.390 120.400 -0.008 0.000 2.520 364 D HA 0.351 4.991 4.640 0.000 0.000 0.243 364 D C 0.351 176.649 176.300 -0.004 0.000 1.160 364 D CA -0.046 53.950 54.000 -0.007 0.000 0.877 364 D CB 0.575 41.371 40.800 -0.005 0.000 1.150 364 D HN 0.338 nan 8.370 nan 0.000 0.494 365 V N 2.928 122.839 119.914 -0.005 0.000 2.470 365 V HA 0.210 4.330 4.120 0.000 0.000 0.276 365 V C 1.325 177.419 176.094 0.001 0.000 1.040 365 V CA 0.174 62.475 62.300 0.001 0.000 1.008 365 V CB 1.176 32.998 31.823 -0.001 0.000 0.990 365 V HN 0.752 nan 8.190 nan 0.000 0.477 366 K N 3.173 123.575 120.400 0.003 0.000 2.380 366 K HA 0.315 4.635 4.320 0.000 0.000 0.198 366 K C 0.185 176.778 176.600 -0.011 0.000 1.070 366 K CA 0.159 56.444 56.287 -0.004 0.000 1.040 366 K CB 0.578 33.077 32.500 -0.001 0.000 0.903 366 K HN 0.455 nan 8.250 nan 0.000 0.549 367 K N 0.980 121.379 120.400 -0.003 0.000 2.565 367 K HA 0.266 4.586 4.320 0.000 0.000 0.251 367 K C -1.626 174.981 176.600 0.012 0.000 0.956 367 K CA -0.500 55.778 56.287 -0.016 0.000 0.809 367 K CB 1.997 34.500 32.500 0.005 0.000 1.267 367 K HN -0.180 nan 8.250 nan 0.000 0.438 368 K N 3.697 124.098 120.400 0.002 0.000 2.274 368 K HA 0.558 4.878 4.320 0.000 0.000 0.262 368 K C -0.639 176.026 176.600 0.108 0.000 0.961 368 K CA -0.561 55.769 56.287 0.072 0.000 0.833 368 K CB 1.524 34.079 32.500 0.092 0.000 1.102 368 K HN 0.372 nan 8.250 nan 0.000 0.436 369 I N 1.730 122.404 120.570 0.173 0.000 2.545 369 I HA 0.416 4.586 4.170 0.000 0.000 0.292 369 I C -0.743 175.504 176.117 0.217 0.000 1.040 369 I CA -1.029 60.404 61.300 0.223 0.000 1.068 369 I CB 2.172 40.304 38.000 0.220 0.000 1.251 369 I HN 0.634 nan 8.210 nan 0.000 0.424 370 A N 7.473 130.420 122.820 0.210 0.000 2.303 370 A HA 0.812 5.132 4.320 0.000 0.000 0.320 370 A C -0.859 176.802 177.584 0.128 0.000 1.192 370 A CA -0.458 51.677 52.037 0.163 0.000 0.821 370 A CB 0.668 19.750 19.000 0.136 0.000 1.188 370 A HN 0.675 nan 8.150 nan 0.000 0.492 371 L N 3.309 124.559 121.223 0.044 0.000 2.287 371 L HA 0.552 4.892 4.340 0.000 0.000 0.287 371 L C -0.828 176.097 176.870 0.091 0.000 1.022 371 L CA -0.811 54.063 54.840 0.057 0.000 0.814 371 L CB 1.559 43.622 42.059 0.007 0.000 1.217 371 L HN 0.392 nan 8.230 nan 0.000 0.420 372 V N 2.055 122.031 119.914 0.102 0.000 2.448 372 V HA 0.686 4.806 4.120 0.000 0.000 0.295 372 V C 0.395 176.526 176.094 0.062 0.000 1.025 372 V CA -0.473 61.873 62.300 0.076 0.000 0.859 372 V CB 1.734 33.625 31.823 0.113 0.000 0.988 372 V HN 0.863 nan 8.190 nan 0.000 0.431 373 G N 2.982 111.788 108.800 0.011 0.000 2.544 373 G HA2 0.496 4.456 3.960 0.000 0.000 0.313 373 G HA3 0.496 4.456 3.960 0.000 0.000 0.313 373 G C -0.653 174.220 174.900 -0.046 0.000 1.316 373 G CA -0.739 44.365 45.100 0.007 0.000 0.944 373 G HN 0.691 nan 8.290 nan 0.000 0.489 374 K N 1.326 121.709 120.400 -0.027 0.000 2.447 374 K HA 0.309 4.629 4.320 0.000 0.000 0.281 374 K C 0.584 177.137 176.600 -0.079 0.000 1.031 374 K CA 0.151 56.405 56.287 -0.056 0.000 1.019 374 K CB 0.397 32.874 32.500 -0.038 0.000 0.918 374 K HN 0.461 nan 8.250 nan 0.000 0.476 375 G N 6.157 114.904 108.800 -0.089 0.000 4.943 375 G HA2 0.282 4.242 3.960 0.000 0.000 0.315 375 G HA3 0.282 4.242 3.960 0.000 0.000 0.315 375 G C -0.649 174.227 174.900 -0.040 0.000 1.437 375 G CA -0.490 44.566 45.100 -0.073 0.000 1.027 375 G HN 0.470 nan 8.290 nan 0.000 0.567 376 I N 2.717 123.259 120.570 -0.046 0.000 2.306 376 I HA 0.169 4.339 4.170 0.000 0.000 0.288 376 I C 1.730 177.843 176.117 -0.007 0.000 1.036 376 I CA -0.451 60.839 61.300 -0.018 0.000 1.221 376 I CB 0.538 38.515 38.000 -0.039 0.000 1.385 376 I HN 0.325 nan 8.210 nan 0.000 0.472 377 T N 2.789 117.362 114.554 0.032 0.000 2.951 377 T HA 0.008 4.358 4.350 0.000 0.000 0.268 377 T C 0.301 175.100 174.700 0.165 0.000 1.073 377 T CA 0.748 62.877 62.100 0.050 0.000 1.134 377 T CB 0.052 68.919 68.868 -0.000 0.000 0.884 377 T HN 0.283 nan 8.240 nan 0.000 0.479 378 F N 0.834 120.782 119.950 -0.003 0.000 2.608 378 F HA 0.551 5.078 4.527 0.000 0.000 0.309 378 F C -2.190 173.625 175.800 0.025 0.000 1.103 378 F CA -1.846 56.161 58.000 0.012 0.000 0.954 378 F CB 2.233 41.244 39.000 0.018 0.000 1.267 378 F HN -0.138 nan 8.300 nan 0.000 0.444 379 D N 2.249 122.165 120.400 -0.805 0.000 2.446 379 D HA 0.204 4.844 4.640 0.000 0.000 0.251 379 D C 0.501 176.362 176.300 -0.732 0.000 1.137 379 D CA 0.142 53.830 54.000 -0.520 0.000 0.890 379 D CB 1.354 41.993 40.800 -0.268 0.000 1.071 379 D HN 0.484 nan 8.370 nan 0.000 0.528 380 S N 2.040 117.480 115.700 -0.434 0.000 2.489 380 S HA 0.175 4.645 4.470 0.000 0.000 0.228 380 S C 1.720 176.263 174.600 -0.095 0.000 0.995 380 S CA 0.816 58.915 58.200 -0.168 0.000 0.934 380 S CB 0.010 63.307 63.200 0.161 0.000 0.771 380 S HN 0.757 nan 8.310 nan 0.000 0.522 381 G N 0.423 109.175 108.800 -0.081 0.000 2.217 381 G HA2 0.124 4.084 3.960 0.000 0.000 0.246 381 G HA3 0.124 4.084 3.960 0.000 0.000 0.246 381 G C 1.267 176.181 174.900 0.023 0.000 0.990 381 G CA 0.327 45.411 45.100 -0.026 0.000 0.627 381 G HN 1.806 nan 8.290 nan 0.000 0.522 382 G N -0.687 108.133 108.800 0.033 0.000 2.569 382 G HA2 -0.209 3.751 3.960 0.000 0.000 0.259 382 G HA3 -0.209 3.751 3.960 0.000 0.000 0.259 382 G C 0.567 175.450 174.900 -0.028 0.000 1.263 382 G CA 0.660 45.794 45.100 0.058 0.000 0.928 382 G HN 1.062 nan 8.290 nan 0.000 0.572 383 Y N 1.105 121.396 120.300 -0.014 0.000 2.256 383 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 383 Y C 2.403 178.279 175.900 -0.041 0.000 1.155 383 Y CA 1.963 60.042 58.100 -0.034 0.000 1.203 383 Y CB -0.236 38.186 38.460 -0.064 0.000 0.980 383 Y HN 0.428 nan 8.280 nan 0.000 0.530 384 N N 1.277 120.017 118.700 0.067 0.000 3.167 384 N HA 0.083 4.823 4.740 0.000 0.000 0.318 384 N C -0.713 174.796 175.510 -0.002 0.000 1.268 384 N CA -0.233 52.827 53.050 0.017 0.000 1.197 384 N CB -0.285 38.197 38.487 -0.008 0.000 1.464 384 N HN 0.083 nan 8.380 nan 0.000 0.555 385 L N 0.876 122.091 121.223 -0.014 0.000 2.543 385 L HA -0.071 4.269 4.340 0.000 0.000 0.285 385 L C 0.182 177.041 176.870 -0.018 0.000 1.236 385 L CA 0.392 55.215 54.840 -0.028 0.000 0.871 385 L CB 0.376 42.412 42.059 -0.038 0.000 1.121 385 L HN 0.260 nan 8.230 nan 0.000 0.501 386 K N 5.291 125.677 120.400 -0.023 0.000 2.167 386 K HA 0.257 4.577 4.320 0.000 0.000 0.275 386 K C 0.457 177.052 176.600 -0.008 0.000 1.103 386 K CA 0.582 56.858 56.287 -0.019 0.000 0.963 386 K CB 0.135 32.613 32.500 -0.036 0.000 1.243 386 K HN 0.761 nan 8.250 nan 0.000 0.407 387 A N 1.967 124.783 122.820 -0.007 0.000 2.312 387 A HA 0.290 4.610 4.320 0.000 0.000 0.215 387 A C 0.756 178.338 177.584 -0.003 0.000 1.256 387 A CA -0.083 51.952 52.037 -0.003 0.000 0.966 387 A CB 0.523 19.520 19.000 -0.004 0.000 1.053 387 A HN 0.592 nan 8.150 nan 0.000 0.510 388 A N 1.253 124.071 122.820 -0.004 0.000 2.371 388 A HA 0.573 4.893 4.320 0.000 0.000 0.257 388 A C -2.530 175.053 177.584 -0.001 0.000 1.089 388 A CA -1.158 50.877 52.037 -0.003 0.000 0.794 388 A CB -0.499 18.498 19.000 -0.005 0.000 1.029 388 A HN 0.179 nan 8.150 nan 0.000 0.488 389 P HA 0.262 nan 4.420 nan 0.000 0.265 389 P C 0.993 178.295 177.300 0.003 0.000 1.193 389 P CA 1.808 64.907 63.100 -0.001 0.000 0.765 389 P CB 0.601 32.300 31.700 -0.001 0.000 0.823 390 G N 2.405 111.203 108.800 -0.004 0.000 2.179 390 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 390 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 390 G C 1.187 176.089 174.900 0.003 0.000 0.977 390 G CA 0.562 45.659 45.100 -0.004 0.000 0.641 390 G HN 0.614 nan 8.290 nan 0.000 0.533 391 S N -0.059 115.643 115.700 0.003 0.000 2.481 391 S HA 0.204 4.674 4.470 0.000 0.000 0.231 391 S C 1.557 176.149 174.600 -0.013 0.000 0.996 391 S CA 1.187 59.389 58.200 0.004 0.000 0.942 391 S CB -0.479 62.721 63.200 -0.000 0.000 0.768 391 S HN 1.347 nan 8.310 nan 0.000 0.520 392 M N 0.180 119.765 119.600 -0.025 0.000 2.253 392 M HA -0.174 4.306 4.480 0.000 0.000 0.195 392 M C 0.688 176.948 176.300 -0.066 0.000 0.512 392 M CA 0.380 55.648 55.300 -0.052 0.000 0.442 392 M CB -1.875 30.682 32.600 -0.072 0.000 1.189 392 M HN 0.494 nan 8.290 nan 0.000 0.923 393 I N 1.771 122.322 120.570 -0.032 0.000 2.335 393 I HA -0.294 3.876 4.170 0.000 0.000 0.251 393 I C 2.174 178.318 176.117 0.046 0.000 1.129 393 I CA 2.488 63.781 61.300 -0.011 0.000 1.402 393 I CB -0.036 37.987 38.000 0.040 0.000 1.069 393 I HN 0.630 nan 8.210 nan 0.000 0.424 394 D N 0.518 120.924 120.400 0.010 0.000 2.310 394 D HA -0.230 4.410 4.640 0.000 0.000 0.212 394 D C 1.970 178.202 176.300 -0.113 0.000 0.965 394 D CA 0.810 54.807 54.000 -0.005 0.000 0.879 394 D CB -0.321 40.453 40.800 -0.042 0.000 0.921 394 D HN 0.428 nan 8.370 nan 0.000 0.510 395 L N -0.363 120.720 121.223 -0.233 0.000 2.567 395 L HA 0.123 4.463 4.340 0.000 0.000 0.225 395 L C 1.850 178.578 176.870 -0.238 0.000 1.119 395 L CA 0.183 54.718 54.840 -0.509 0.000 0.871 395 L CB -0.071 41.511 42.059 -0.794 0.000 1.036 395 L HN -0.225 nan 8.230 nan 0.000 0.459 396 M N 0.177 119.751 119.600 -0.043 0.000 2.700 396 M HA -0.115 4.365 4.480 0.000 0.000 0.249 396 M C 1.860 178.223 176.300 0.105 0.000 1.082 396 M CA 0.885 56.182 55.300 -0.005 0.000 1.077 396 M CB -0.943 31.398 32.600 -0.431 0.000 1.477 396 M HN 0.412 nan 8.290 nan 0.000 0.529 397 K N 0.451 120.993 120.400 0.237 0.000 2.281 397 K HA -0.183 4.137 4.320 0.000 0.000 0.203 397 K C 1.612 178.317 176.600 0.175 0.000 1.046 397 K CA 1.455 57.871 56.287 0.214 0.000 0.938 397 K CB -1.046 31.520 32.500 0.109 0.000 0.737 397 K HN 0.491 nan 8.250 nan 0.000 0.458 398 F N 0.775 120.677 119.950 -0.080 0.000 2.780 398 F HA 0.183 4.710 4.527 0.000 0.000 0.299 398 F C 0.905 176.696 175.800 -0.016 0.000 1.146 398 F CA -0.311 57.668 58.000 -0.034 0.000 1.428 398 F CB 0.019 38.985 39.000 -0.056 0.000 1.115 398 F HN -0.146 nan 8.300 nan 0.000 0.583 399 D N 2.028 122.257 120.400 -0.285 0.000 2.407 399 D HA -0.092 4.548 4.640 0.000 0.000 0.234 399 D C 1.218 177.376 176.300 -0.237 0.000 1.029 399 D CA 0.880 54.647 54.000 -0.389 0.000 0.937 399 D CB -0.106 40.574 40.800 -0.201 0.000 0.882 399 D HN 0.530 nan 8.370 nan 0.000 0.531 400 M N -3.058 116.443 119.600 -0.166 0.000 2.496 400 M HA 0.408 4.888 4.480 0.000 0.000 0.330 400 M C 1.367 177.613 176.300 -0.090 0.000 1.133 400 M CA -0.343 54.895 55.300 -0.103 0.000 0.964 400 M CB 0.310 32.878 32.600 -0.054 0.000 1.401 400 M HN -0.334 nan 8.290 nan 0.000 0.520 401 S N 1.664 117.283 115.700 -0.135 0.000 2.374 401 S HA -0.087 4.383 4.470 0.000 0.000 0.227 401 S C 2.016 176.599 174.600 -0.028 0.000 1.037 401 S CA 2.024 60.185 58.200 -0.065 0.000 1.024 401 S CB -0.933 62.214 63.200 -0.089 0.000 0.861 401 S HN 0.794 nan 8.310 nan 0.000 0.456 402 G N 0.354 109.124 108.800 -0.050 0.000 2.491 402 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 402 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 402 G C 1.790 176.698 174.900 0.013 0.000 1.180 402 G CA 1.172 46.271 45.100 -0.001 0.000 0.774 402 G HN 0.604 nan 8.290 nan 0.000 0.562 403 C N 1.080 120.371 119.300 -0.015 0.000 2.398 403 C HA 0.062 4.521 4.460 0.000 0.000 0.276 403 C C 3.467 178.469 174.990 0.021 0.000 1.222 403 C CA 1.880 60.894 59.018 -0.006 0.000 1.746 403 C CB -1.183 26.533 27.740 -0.039 0.000 2.039 403 C HN 0.595 nan 8.230 nan 0.000 0.470 404 A N 0.459 123.277 122.820 -0.004 0.000 1.892 404 A HA -0.021 4.299 4.320 0.000 0.000 0.218 404 A C 2.510 180.117 177.584 0.038 0.000 1.188 404 A CA 2.754 54.786 52.037 -0.008 0.000 0.631 404 A CB -1.292 17.679 19.000 -0.049 0.000 0.822 404 A HN 0.972 nan 8.150 nan 0.000 0.447 405 A N -0.788 122.060 122.820 0.046 0.000 1.902 405 A HA 0.008 4.328 4.320 0.000 0.000 0.217 405 A C 2.256 179.900 177.584 0.099 0.000 1.181 405 A CA 1.800 53.873 52.037 0.060 0.000 0.623 405 A CB -0.973 18.071 19.000 0.073 0.000 0.818 405 A HN 0.416 nan 8.150 nan 0.000 0.443 406 V N 0.278 120.267 119.914 0.126 0.000 2.295 406 V HA -0.275 3.845 4.120 0.000 0.000 0.246 406 V C 2.593 178.827 176.094 0.233 0.000 1.049 406 V CA 2.038 64.471 62.300 0.221 0.000 1.024 406 V CB -0.791 31.158 31.823 0.211 0.000 0.648 406 V HN 0.577 nan 8.190 nan 0.000 0.447 407 L N 0.295 121.612 121.223 0.157 0.000 2.042 407 L HA -0.116 4.224 4.340 0.000 0.000 0.210 407 L C 2.624 179.574 176.870 0.133 0.000 1.076 407 L CA 1.861 56.781 54.840 0.134 0.000 0.749 407 L CB -1.192 41.009 42.059 0.237 0.000 0.893 407 L HN 0.490 nan 8.230 nan 0.000 0.432 408 G N -1.212 107.703 108.800 0.191 0.000 2.422 408 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 408 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 408 G C 1.793 176.760 174.900 0.111 0.000 1.140 408 G CA 0.703 45.904 45.100 0.168 0.000 0.775 408 G HN 0.474 nan 8.290 nan 0.000 0.545 409 C N 0.888 120.247 119.300 0.097 0.000 2.440 409 C HA 0.276 4.736 4.460 0.000 0.000 0.278 409 C C 3.400 178.425 174.990 0.058 0.000 1.295 409 C CA 1.385 60.472 59.018 0.115 0.000 1.738 409 C CB -1.039 26.837 27.740 0.227 0.000 1.987 409 C HN 0.534 nan 8.230 nan 0.000 0.492 410 A N -0.748 121.961 122.820 -0.184 0.000 1.948 410 A HA -0.220 4.100 4.320 0.000 0.000 0.220 410 A C 2.048 179.438 177.584 -0.324 0.000 1.177 410 A CA 2.064 53.644 52.037 -0.763 0.000 0.636 410 A CB -1.229 17.196 19.000 -0.958 0.000 0.815 410 A HN 0.849 nan 8.150 nan 0.000 0.449 411 Y N 0.023 120.189 120.300 -0.222 0.000 2.163 411 Y HA -0.256 4.294 4.550 0.000 0.000 0.288 411 Y C 2.540 178.416 175.900 -0.040 0.000 1.136 411 Y CA 1.592 59.610 58.100 -0.136 0.000 1.147 411 Y CB -0.739 37.634 38.460 -0.145 0.000 0.987 411 Y HN 0.373 nan 8.280 nan 0.000 0.509 412 C N -0.847 118.374 119.300 -0.131 0.000 2.432 412 C HA -0.138 4.322 4.460 0.000 0.000 0.277 412 C C 2.798 177.672 174.990 -0.193 0.000 1.249 412 C CA 1.061 60.006 59.018 -0.121 0.000 1.725 412 C CB -1.232 26.539 27.740 0.051 0.000 2.028 412 C HN 0.496 nan 8.230 nan 0.000 0.477 413 V N 1.462 121.274 119.914 -0.170 0.000 2.261 413 V HA -0.118 4.002 4.120 0.000 0.000 0.246 413 V C 2.703 178.552 176.094 -0.409 0.000 1.047 413 V CA 2.465 64.607 62.300 -0.264 0.000 1.015 413 V CB -1.559 30.167 31.823 -0.163 0.000 0.642 413 V HN 0.652 nan 8.190 nan 0.000 0.446 414 G N -1.045 107.560 108.800 -0.324 0.000 2.479 414 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 414 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 414 G C 1.615 176.403 174.900 -0.187 0.000 1.115 414 G CA 1.641 46.632 45.100 -0.182 0.000 0.757 414 G HN 0.507 nan 8.290 nan 0.000 0.560 415 T N 0.256 114.618 114.554 -0.320 0.000 3.010 415 T HA 0.185 4.535 4.350 0.000 0.000 0.252 415 T C 2.264 176.880 174.700 -0.140 0.000 1.047 415 T CA 0.115 62.050 62.100 -0.275 0.000 1.140 415 T CB 0.048 68.621 68.868 -0.492 0.000 0.885 415 T HN 0.133 nan 8.240 nan 0.000 0.464 416 L N 0.413 121.553 121.223 -0.138 0.000 2.375 416 L HA 0.235 4.575 4.340 0.000 0.000 0.215 416 L C 0.287 177.126 176.870 -0.051 0.000 1.108 416 L CA 0.310 55.111 54.840 -0.065 0.000 0.830 416 L CB -0.226 41.816 42.059 -0.027 0.000 0.959 416 L HN 0.193 nan 8.230 nan 0.000 0.457 417 K N 0.009 120.356 120.400 -0.089 0.000 3.619 417 K HA -0.135 4.185 4.320 0.000 0.000 0.275 417 K C -2.251 174.386 176.600 0.061 0.000 0.993 417 K CA -0.206 56.102 56.287 0.034 0.000 0.787 417 K CB -1.594 30.976 32.500 0.115 0.000 1.431 417 K HN 0.250 nan 8.250 nan 0.000 0.451 418 P HA 0.054 nan 4.420 nan 0.000 0.272 418 P C -0.233 177.158 177.300 0.152 0.000 1.223 418 P CA 0.192 63.308 63.100 0.027 0.000 0.784 418 P CB 0.759 32.435 31.700 -0.041 0.000 0.923 419 E N 0.494 120.753 120.200 0.098 0.000 2.250 419 E HA 0.196 4.546 4.350 0.000 0.000 0.269 419 E C 0.067 176.714 176.600 0.077 0.000 1.018 419 E CA -0.604 55.853 56.400 0.095 0.000 0.873 419 E CB 0.263 29.994 29.700 0.051 0.000 1.134 419 E HN 0.387 nan 8.360 nan 0.000 0.403 420 N N -0.920 117.816 118.700 0.060 0.000 2.741 420 N HA -0.199 4.541 4.740 0.000 0.000 0.250 420 N C -1.112 174.426 175.510 0.046 0.000 1.115 420 N CA 0.288 53.360 53.050 0.037 0.000 0.724 420 N CB -0.814 37.686 38.487 0.021 0.000 1.090 420 N HN 0.098 nan 8.380 nan 0.000 0.558 421 V N -0.040 119.928 119.914 0.090 0.000 2.925 421 V HA 0.467 4.587 4.120 0.000 0.000 0.311 421 V C -1.181 174.991 176.094 0.131 0.000 1.104 421 V CA -0.664 61.694 62.300 0.098 0.000 0.954 421 V CB 2.238 34.111 31.823 0.084 0.000 1.022 421 V HN 0.189 nan 8.190 nan 0.000 0.427 422 E N 5.870 126.118 120.200 0.081 0.000 2.191 422 E HA 0.518 4.868 4.350 0.000 0.000 0.263 422 E C -1.650 174.956 176.600 0.011 0.000 0.881 422 E CA -0.695 55.724 56.400 0.032 0.000 0.757 422 E CB 1.494 31.184 29.700 -0.015 0.000 1.147 422 E HN 0.578 nan 8.360 nan 0.000 0.414 423 I N 4.395 124.972 120.570 0.012 0.000 2.433 423 I HA 0.312 4.482 4.170 0.000 0.000 0.292 423 I C -0.235 175.710 176.117 -0.285 0.000 1.001 423 I CA -0.709 60.519 61.300 -0.121 0.000 1.119 423 I CB 1.243 39.151 38.000 -0.152 0.000 1.289 423 I HN 0.607 nan 8.210 nan 0.000 0.438 424 H N 6.039 125.057 119.070 -0.088 0.000 2.476 424 H HA 0.422 4.978 4.556 -0.000 0.000 0.328 424 H C -1.159 174.082 175.328 -0.145 0.000 1.073 424 H CA -0.345 55.749 56.048 0.077 0.000 1.229 424 H CB 1.592 31.452 29.762 0.163 0.000 1.432 424 H HN 0.314 nan 8.280 nan 0.000 0.477 425 F N 3.940 124.101 119.950 0.352 0.000 2.361 425 F HA 0.320 4.847 4.527 0.000 0.000 0.364 425 F C 0.281 176.208 175.800 0.210 0.000 1.117 425 F CA -0.525 57.618 58.000 0.239 0.000 1.071 425 F CB 0.797 39.914 39.000 0.195 0.000 1.188 425 F HN 0.157 nan 8.300 nan 0.000 0.464 426 L N 1.536 122.887 121.223 0.212 0.000 2.271 426 L HA 0.798 5.138 4.340 0.000 0.000 0.265 426 L C -0.098 176.667 176.870 -0.176 0.000 1.013 426 L CA -1.140 53.697 54.840 -0.005 0.000 0.820 426 L CB 2.032 44.080 42.059 -0.019 0.000 1.352 426 L HN 0.518 nan 8.230 nan 0.000 0.443 427 S N 0.228 115.591 115.700 -0.562 0.000 2.284 427 S HA 0.292 4.762 4.470 0.000 0.000 0.220 427 S C -0.692 173.451 174.600 -0.762 0.000 0.692 427 S CA -0.469 57.441 58.200 -0.485 0.000 0.895 427 S CB 0.338 63.411 63.200 -0.212 0.000 1.346 427 S HN 0.788 nan 8.310 nan 0.000 0.391 428 A N 4.131 126.400 122.820 -0.918 0.000 2.752 428 A HA 0.463 4.783 4.320 0.000 0.000 0.292 428 A C 0.394 177.762 177.584 -0.360 0.000 1.597 428 A CA 0.135 51.574 52.037 -0.997 0.000 1.241 428 A CB -0.569 17.680 19.000 -1.252 0.000 1.061 428 A HN 0.870 nan 8.150 nan 0.000 0.576 429 V N 2.646 122.509 119.914 -0.084 0.000 2.530 429 V HA 0.444 4.564 4.120 0.000 0.000 0.282 429 V C 0.656 176.893 176.094 0.239 0.000 1.048 429 V CA 0.088 62.427 62.300 0.065 0.000 0.997 429 V CB -0.107 31.727 31.823 0.018 0.000 0.987 429 V HN 1.210 nan 8.190 nan 0.000 0.477 430 C N 2.419 121.820 119.300 0.168 0.000 3.284 430 C HA 0.756 5.216 4.460 0.000 0.000 0.348 430 C C -0.929 174.119 174.990 0.098 0.000 1.448 430 C CA -0.924 58.176 59.018 0.137 0.000 1.223 430 C CB 1.625 29.443 27.740 0.130 0.000 1.588 430 C HN 0.861 nan 8.230 nan 0.000 0.451 431 E N 0.863 121.129 120.200 0.110 0.000 2.248 431 E HA 0.440 4.790 4.350 0.000 0.000 0.267 431 E C -1.463 175.209 176.600 0.121 0.000 0.877 431 E CA -0.321 56.164 56.400 0.142 0.000 0.759 431 E CB 1.483 31.316 29.700 0.222 0.000 1.182 431 E HN 0.635 nan 8.360 nan 0.000 0.418 432 N N 4.804 123.571 118.700 0.112 0.000 2.462 432 N HA 0.229 4.968 4.740 0.000 0.000 0.242 432 N C -1.135 174.460 175.510 0.142 0.000 1.010 432 N CA -0.081 53.030 53.050 0.102 0.000 0.939 432 N CB 0.420 38.945 38.487 0.063 0.000 1.127 432 N HN 0.431 nan 8.380 nan 0.000 0.509 433 M N 1.645 121.332 119.600 0.144 0.000 2.690 433 M HA 0.449 4.929 4.480 0.000 0.000 0.302 433 M C -0.639 175.698 176.300 0.062 0.000 1.234 433 M CA -1.041 54.336 55.300 0.127 0.000 0.853 433 M CB 1.686 34.358 32.600 0.120 0.000 1.748 433 M HN -0.034 nan 8.290 nan 0.000 0.469 434 V N 1.004 120.902 119.914 -0.027 0.000 2.394 434 V HA 0.696 4.816 4.120 0.000 0.000 0.282 434 V C 0.057 176.099 176.094 -0.086 0.000 1.031 434 V CA -0.145 62.036 62.300 -0.197 0.000 0.881 434 V CB 1.270 32.876 31.823 -0.361 0.000 0.982 434 V HN 0.968 nan 8.190 nan 0.000 0.451 435 S N 3.287 118.997 115.700 0.017 0.000 2.611 435 S HA 0.346 4.816 4.470 0.000 0.000 0.268 435 S C 0.699 175.413 174.600 0.190 0.000 1.156 435 S CA -0.215 58.035 58.200 0.083 0.000 0.817 435 S CB 1.713 64.953 63.200 0.067 0.000 1.122 435 S HN 0.828 nan 8.310 nan 0.000 0.466 436 K N 1.409 121.884 120.400 0.125 0.000 2.211 436 K HA -0.033 4.287 4.320 0.000 0.000 0.204 436 K C 0.757 177.419 176.600 0.103 0.000 1.047 436 K CA 1.728 58.083 56.287 0.113 0.000 0.935 436 K CB -0.452 32.084 32.500 0.059 0.000 0.728 436 K HN 0.419 nan 8.250 nan 0.000 0.452 437 N N 0.707 119.467 118.700 0.099 0.000 2.353 437 N HA 0.044 4.784 4.740 0.000 0.000 0.185 437 N C -0.267 175.317 175.510 0.124 0.000 1.098 437 N CA 0.131 53.230 53.050 0.081 0.000 0.872 437 N CB 0.436 38.951 38.487 0.046 0.000 0.970 437 N HN 0.106 nan 8.380 nan 0.000 0.467 438 S N 0.874 116.699 115.700 0.209 0.000 2.584 438 S HA 0.068 4.538 4.470 0.000 0.000 0.270 438 S C 0.205 174.986 174.600 0.303 0.000 1.346 438 S CA -0.591 57.789 58.200 0.300 0.000 1.018 438 S CB 0.222 63.694 63.200 0.454 0.000 0.899 438 S HN 0.363 nan 8.310 nan 0.000 0.542 439 Y N 0.814 121.162 120.300 0.080 0.000 2.357 439 Y HA 0.592 5.142 4.550 -0.000 0.000 0.340 439 Y C 0.078 175.997 175.900 0.033 0.000 1.260 439 Y CA -1.127 56.994 58.100 0.035 0.000 1.425 439 Y CB 0.524 39.002 38.460 0.029 0.000 1.326 439 Y HN 0.445 nan 8.280 nan 0.000 0.580 440 R N 2.194 122.568 120.500 -0.210 0.000 2.750 440 R HA 0.408 4.748 4.340 0.000 0.000 0.281 440 R C -2.958 173.147 176.300 -0.325 0.000 0.972 440 R CA -2.336 53.566 56.100 -0.329 0.000 0.912 440 R CB 1.403 31.490 30.300 -0.356 0.000 1.187 440 R HN 0.457 nan 8.270 nan 0.000 0.464 441 P HA -0.108 nan 4.420 nan 0.000 0.261 441 P C 0.641 177.853 177.300 -0.147 0.000 1.165 441 P CA 1.532 64.512 63.100 -0.200 0.000 0.759 441 P CB 0.504 32.126 31.700 -0.129 0.000 0.772 442 G N 2.278 111.016 108.800 -0.104 0.000 2.317 442 G HA2 -0.221 3.739 3.960 0.000 0.000 0.227 442 G HA3 -0.221 3.739 3.960 0.000 0.000 0.227 442 G C -0.009 174.860 174.900 -0.051 0.000 1.042 442 G CA -0.137 44.922 45.100 -0.067 0.000 0.623 442 G HN 0.529 nan 8.290 nan 0.000 0.509 443 D N 0.954 121.316 120.400 -0.064 0.000 2.571 443 D HA 0.364 5.004 4.640 0.000 0.000 0.231 443 D C 0.795 177.115 176.300 0.034 0.000 1.133 443 D CA 0.609 54.602 54.000 -0.012 0.000 0.862 443 D CB 0.539 41.350 40.800 0.018 0.000 1.179 443 D HN 0.442 nan 8.370 nan 0.000 0.474 444 I N 3.166 123.763 120.570 0.046 0.000 2.377 444 I HA 0.391 4.561 4.170 0.000 0.000 0.293 444 I C 0.179 176.350 176.117 0.090 0.000 0.987 444 I CA -0.762 60.584 61.300 0.077 0.000 1.185 444 I CB 0.998 39.040 38.000 0.070 0.000 1.341 444 I HN 0.235 nan 8.210 nan 0.000 0.455 445 I N 1.551 122.192 120.570 0.118 0.000 2.865 445 I HA 0.574 4.744 4.170 0.000 0.000 0.302 445 I C -0.948 175.244 176.117 0.125 0.000 1.140 445 I CA -0.474 60.896 61.300 0.117 0.000 1.021 445 I CB 2.494 40.576 38.000 0.136 0.000 1.233 445 I HN 0.274 nan 8.210 nan 0.000 0.427 446 T N 3.866 118.484 114.554 0.105 0.000 2.770 446 T HA 0.681 5.031 4.350 0.000 0.000 0.283 446 T C 0.216 174.987 174.700 0.119 0.000 0.988 446 T CA -0.348 61.818 62.100 0.110 0.000 0.957 446 T CB 1.395 70.311 68.868 0.079 0.000 0.930 446 T HN 0.824 nan 8.240 nan 0.000 0.443 447 A N 2.223 125.141 122.820 0.163 0.000 2.313 447 A HA 0.491 4.811 4.320 0.000 0.000 0.261 447 A C 1.651 179.316 177.584 0.135 0.000 1.090 447 A CA -0.270 51.864 52.037 0.162 0.000 0.807 447 A CB 0.082 19.241 19.000 0.265 0.000 1.055 447 A HN 0.934 nan 8.150 nan 0.000 0.492 448 S N 0.444 116.213 115.700 0.115 0.000 2.469 448 S HA -0.173 4.297 4.470 0.000 0.000 0.238 448 S C 0.934 175.583 174.600 0.082 0.000 0.998 448 S CA 1.262 59.515 58.200 0.088 0.000 0.957 448 S CB -0.578 62.670 63.200 0.081 0.000 0.764 448 S HN 0.885 nan 8.310 nan 0.000 0.514 449 N N 1.026 119.794 118.700 0.114 0.000 2.322 449 N HA 0.251 4.991 4.740 0.000 0.000 0.194 449 N C 1.211 176.745 175.510 0.040 0.000 1.126 449 N CA 0.544 53.632 53.050 0.064 0.000 0.845 449 N CB -0.398 38.118 38.487 0.049 0.000 0.976 449 N HN 0.544 nan 8.380 nan 0.000 0.475 450 G N 0.050 108.889 108.800 0.064 0.000 2.225 450 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 450 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 450 G C -0.148 174.781 174.900 0.048 0.000 0.988 450 G CA 0.089 45.217 45.100 0.046 0.000 0.625 450 G HN 0.442 nan 8.290 nan 0.000 0.527 451 K N 2.360 122.793 120.400 0.056 0.000 2.447 451 K HA 0.358 4.678 4.320 0.000 0.000 0.281 451 K C 0.906 177.582 176.600 0.127 0.000 1.031 451 K CA 0.835 57.148 56.287 0.045 0.000 1.019 451 K CB 0.440 32.906 32.500 -0.058 0.000 0.918 451 K HN 0.469 nan 8.250 nan 0.000 0.476 452 T N 0.539 115.153 114.554 0.100 0.000 2.882 452 T HA 0.564 4.914 4.350 0.000 0.000 0.287 452 T C 0.217 175.019 174.700 0.170 0.000 0.992 452 T CA -0.787 61.389 62.100 0.127 0.000 1.076 452 T CB 0.634 69.561 68.868 0.097 0.000 0.961 452 T HN 0.362 nan 8.240 nan 0.000 0.490 453 I N 1.546 122.237 120.570 0.200 0.000 2.499 453 I HA 0.341 4.511 4.170 0.000 0.000 0.288 453 I C -0.031 176.198 176.117 0.187 0.000 1.048 453 I CA -0.772 60.682 61.300 0.256 0.000 1.062 453 I CB 2.223 40.438 38.000 0.359 0.000 1.238 453 I HN 0.742 nan 8.210 nan 0.000 0.426 454 E N 5.719 126.019 120.200 0.168 0.000 2.167 454 E HA 0.364 4.714 4.350 0.000 0.000 0.284 454 E C -1.151 175.501 176.600 0.088 0.000 1.016 454 E CA -0.618 55.854 56.400 0.119 0.000 0.817 454 E CB 1.386 31.158 29.700 0.120 0.000 1.080 454 E HN 0.367 nan 8.360 nan 0.000 0.397 455 V N 5.073 125.018 119.914 0.052 0.000 2.405 455 V HA 0.178 4.298 4.120 0.000 0.000 0.264 455 V C 1.101 177.171 176.094 -0.040 0.000 1.048 455 V CA 0.447 62.748 62.300 0.000 0.000 0.966 455 V CB 1.125 32.926 31.823 -0.037 0.000 1.015 455 V HN 0.941 nan 8.190 nan 0.000 0.477 456 G N 3.823 112.599 108.800 -0.040 0.000 2.719 456 G HA2 0.033 3.993 3.960 0.000 0.000 0.211 456 G HA3 0.033 3.993 3.960 0.000 0.000 0.211 456 G C 0.539 175.401 174.900 -0.063 0.000 1.140 456 G CA 0.095 45.171 45.100 -0.040 0.000 0.790 456 G HN 0.592 nan 8.290 nan 0.000 0.529 457 N N -0.167 118.484 118.700 -0.081 0.000 2.648 457 N HA 0.030 4.770 4.740 0.000 0.000 0.272 457 N C 1.039 176.496 175.510 -0.089 0.000 1.118 457 N CA 0.377 53.380 53.050 -0.079 0.000 0.973 457 N CB 1.245 39.701 38.487 -0.052 0.000 1.565 457 N HN -0.017 nan 8.380 nan 0.000 0.542 458 T N -0.788 113.685 114.554 -0.135 0.000 3.007 458 T HA -0.105 4.245 4.350 0.000 0.000 0.270 458 T C 1.028 175.773 174.700 0.076 0.000 1.107 458 T CA 1.077 63.087 62.100 -0.148 0.000 1.118 458 T CB 0.067 68.789 68.868 -0.243 0.000 0.889 458 T HN 0.365 nan 8.240 nan 0.000 0.506 459 D N 1.729 122.141 120.400 0.020 0.000 2.355 459 D HA 0.203 4.843 4.640 0.000 0.000 0.218 459 D C 1.281 177.586 176.300 0.008 0.000 1.004 459 D CA 0.228 54.240 54.000 0.019 0.000 0.880 459 D CB -0.357 40.440 40.800 -0.005 0.000 0.911 459 D HN 0.545 nan 8.370 nan 0.000 0.528 460 A N 1.010 123.828 122.820 -0.004 0.000 3.105 460 A HA 0.109 4.429 4.320 0.000 0.000 0.272 460 A C 1.487 179.052 177.584 -0.032 0.000 1.466 460 A CA -0.271 51.740 52.037 -0.043 0.000 1.101 460 A CB -0.339 18.602 19.000 -0.098 0.000 1.065 460 A HN 0.191 nan 8.150 nan 0.000 0.643 461 E N -0.060 120.158 120.200 0.030 0.000 2.299 461 E HA -0.048 4.302 4.350 0.000 0.000 0.193 461 E C 1.499 178.092 176.600 -0.012 0.000 0.998 461 E CA 1.249 57.684 56.400 0.059 0.000 0.851 461 E CB -0.814 28.944 29.700 0.098 0.000 0.795 461 E HN 0.363 nan 8.360 nan 0.000 0.492 462 G N 2.538 111.322 108.800 -0.028 0.000 2.422 462 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 462 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 462 G C 1.860 176.735 174.900 -0.042 0.000 1.140 462 G CA 0.963 46.044 45.100 -0.032 0.000 0.775 462 G HN 0.456 nan 8.290 nan 0.000 0.545 463 R N 0.044 120.497 120.500 -0.078 0.000 2.189 463 R HA 0.230 4.570 4.340 0.000 0.000 0.218 463 R C 2.067 178.340 176.300 -0.046 0.000 1.074 463 R CA 0.620 56.673 56.100 -0.078 0.000 0.991 463 R CB -0.462 29.712 30.300 -0.210 0.000 0.883 463 R HN 0.368 nan 8.270 nan 0.000 0.457 464 L N 1.543 122.712 121.223 -0.089 0.000 2.095 464 L HA -0.044 4.296 4.340 0.000 0.000 0.204 464 L C 2.661 179.512 176.870 -0.031 0.000 1.080 464 L CA 1.669 56.484 54.840 -0.042 0.000 0.759 464 L CB -0.511 41.538 42.059 -0.018 0.000 0.914 464 L HN 0.398 nan 8.230 nan 0.000 0.439 465 T N -2.266 112.279 114.554 -0.015 0.000 2.942 465 T HA -0.066 4.284 4.350 0.000 0.000 0.265 465 T C 1.861 176.498 174.700 -0.106 0.000 1.062 465 T CA 0.624 62.716 62.100 -0.012 0.000 1.139 465 T CB -0.407 68.463 68.868 0.004 0.000 0.883 465 T HN 0.163 nan 8.240 nan 0.000 0.468 466 L N 1.031 122.208 121.223 -0.078 0.000 2.141 466 L HA 0.093 4.433 4.340 0.000 0.000 0.209 466 L C 3.320 180.132 176.870 -0.097 0.000 1.094 466 L CA 0.962 55.766 54.840 -0.060 0.000 0.763 466 L CB -0.788 41.268 42.059 -0.005 0.000 0.908 466 L HN 0.375 nan 8.230 nan 0.000 0.437 467 A N 0.144 122.842 122.820 -0.204 0.000 1.873 467 A HA -0.276 4.044 4.320 0.000 0.000 0.218 467 A C 1.999 179.404 177.584 -0.299 0.000 1.193 467 A CA 2.266 53.972 52.037 -0.552 0.000 0.629 467 A CB -0.588 17.727 19.000 -1.141 0.000 0.826 467 A HN 0.363 nan 8.150 nan 0.000 0.447 468 D N -0.379 119.933 120.400 -0.148 0.000 2.144 468 D HA 0.017 4.657 4.640 0.000 0.000 0.200 468 D C 2.239 178.587 176.300 0.079 0.000 0.978 468 D CA 1.323 55.322 54.000 -0.001 0.000 0.833 468 D CB -0.352 40.489 40.800 0.068 0.000 0.961 468 D HN 0.429 nan 8.370 nan 0.000 0.470 469 A N 0.758 123.627 122.820 0.082 0.000 1.933 469 A HA -0.109 4.211 4.320 0.000 0.000 0.218 469 A C 2.382 180.081 177.584 0.192 0.000 1.175 469 A CA 0.803 52.970 52.037 0.218 0.000 0.628 469 A CB -0.679 18.350 19.000 0.048 0.000 0.814 469 A HN 0.190 nan 8.150 nan 0.000 0.444 470 L N -0.669 120.604 121.223 0.084 0.000 2.056 470 L HA -0.142 4.198 4.340 0.000 0.000 0.207 470 L C 2.509 179.416 176.870 0.062 0.000 1.078 470 L CA 0.931 55.805 54.840 0.057 0.000 0.749 470 L CB -0.525 41.507 42.059 -0.045 0.000 0.901 470 L HN 0.239 nan 8.230 nan 0.000 0.433 471 V N -0.933 119.030 119.914 0.082 0.000 2.343 471 V HA -0.340 3.780 4.120 0.000 0.000 0.247 471 V C 2.197 178.335 176.094 0.072 0.000 1.051 471 V CA 1.928 64.275 62.300 0.079 0.000 1.036 471 V CB -0.626 31.263 31.823 0.111 0.000 0.654 471 V HN 0.411 nan 8.190 nan 0.000 0.451 472 Y N 1.197 121.480 120.300 -0.028 0.000 2.163 472 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 472 Y C 2.423 178.278 175.900 -0.074 0.000 1.136 472 Y CA 1.650 59.702 58.100 -0.079 0.000 1.147 472 Y CB -0.495 37.875 38.460 -0.150 0.000 0.987 472 Y HN 0.147 nan 8.280 nan 0.000 0.509 473 A N 0.179 123.096 122.820 0.162 0.000 1.917 473 A HA -0.300 4.020 4.320 0.000 0.000 0.219 473 A C 2.163 179.712 177.584 -0.059 0.000 1.182 473 A CA 2.122 54.184 52.037 0.041 0.000 0.633 473 A CB -0.982 18.091 19.000 0.122 0.000 0.819 473 A HN 0.662 nan 8.150 nan 0.000 0.448 474 E N -0.334 119.849 120.200 -0.030 0.000 2.110 474 E HA -0.182 4.168 4.350 0.000 0.000 0.193 474 E C 1.864 178.406 176.600 -0.096 0.000 0.988 474 E CA 1.327 57.699 56.400 -0.046 0.000 0.804 474 E CB -0.087 29.593 29.700 -0.033 0.000 0.745 474 E HN 0.608 nan 8.360 nan 0.000 0.458 475 K N -0.008 120.305 120.400 -0.145 0.000 2.362 475 K HA -0.059 4.261 4.320 0.000 0.000 0.200 475 K C 1.800 178.265 176.600 -0.225 0.000 1.046 475 K CA 0.486 56.665 56.287 -0.181 0.000 0.952 475 K CB 0.071 32.438 32.500 -0.222 0.000 0.753 475 K HN 0.232 nan 8.250 nan 0.000 0.466 476 L N -0.248 120.809 121.223 -0.277 0.000 2.376 476 L HA 0.011 4.351 4.340 0.000 0.000 0.219 476 L C 0.931 177.708 176.870 -0.156 0.000 1.133 476 L CA 0.483 55.154 54.840 -0.281 0.000 0.816 476 L CB -0.485 41.298 42.059 -0.460 0.000 0.933 476 L HN 0.341 nan 8.230 nan 0.000 0.449 477 G N 1.433 110.168 108.800 -0.110 0.000 2.353 477 G HA2 -0.189 3.771 3.960 0.000 0.000 0.294 477 G HA3 -0.189 3.771 3.960 0.000 0.000 0.294 477 G C -0.013 174.865 174.900 -0.036 0.000 1.077 477 G CA 0.218 45.282 45.100 -0.061 0.000 1.098 477 G HN 0.239 nan 8.290 nan 0.000 0.511 478 V N -2.861 117.037 119.914 -0.026 0.000 2.966 478 V HA 0.700 4.820 4.120 0.000 0.000 0.317 478 V C 1.117 177.185 176.094 -0.042 0.000 1.070 478 V CA -0.026 62.278 62.300 0.006 0.000 1.008 478 V CB 1.728 33.590 31.823 0.066 0.000 1.070 478 V HN 0.121 nan 8.190 nan 0.000 0.457 479 D N -0.114 120.208 120.400 -0.130 0.000 2.162 479 D HA 0.039 4.679 4.640 0.000 0.000 0.203 479 D C -0.357 175.729 176.300 -0.356 0.000 0.967 479 D CA 2.015 55.797 54.000 -0.364 0.000 0.840 479 D CB 0.085 40.487 40.800 -0.663 0.000 0.972 479 D HN 0.659 nan 8.370 nan 0.000 0.482 480 Y N -0.426 119.955 120.300 0.134 0.000 2.457 480 Y HA 0.464 5.014 4.550 0.000 0.000 0.343 480 Y C -0.180 175.826 175.900 0.177 0.000 0.994 480 Y CA -0.942 57.260 58.100 0.171 0.000 1.031 480 Y CB 1.657 40.269 38.460 0.252 0.000 1.246 480 Y HN -0.297 nan 8.280 nan 0.000 0.449 481 I N 3.698 124.488 120.570 0.366 0.000 2.382 481 I HA 0.492 4.662 4.170 0.000 0.000 0.286 481 I C -0.983 175.291 176.117 0.262 0.000 1.002 481 I CA -0.924 60.569 61.300 0.322 0.000 1.135 481 I CB 1.354 39.576 38.000 0.369 0.000 1.288 481 I HN 0.246 nan 8.210 nan 0.000 0.448 482 V N 5.213 125.214 119.914 0.145 0.000 2.384 482 V HA 0.271 4.391 4.120 0.000 0.000 0.287 482 V C -0.395 175.748 176.094 0.081 0.000 1.020 482 V CA -0.591 61.702 62.300 -0.012 0.000 0.850 482 V CB 1.653 33.360 31.823 -0.192 0.000 0.987 482 V HN 0.849 nan 8.190 nan 0.000 0.436 483 D N 4.145 124.618 120.400 0.121 0.000 2.268 483 D HA 0.699 5.339 4.640 0.000 0.000 0.249 483 D C -0.578 175.801 176.300 0.132 0.000 1.008 483 D CA -0.614 53.500 54.000 0.190 0.000 0.939 483 D CB 2.424 43.423 40.800 0.332 0.000 1.170 483 D HN 0.476 nan 8.370 nan 0.000 0.468 484 I N 0.325 120.970 120.570 0.124 0.000 2.569 484 I HA 0.690 4.860 4.170 0.000 0.000 0.290 484 I C -1.802 174.367 176.117 0.086 0.000 1.088 484 I CA -0.557 60.791 61.300 0.080 0.000 1.047 484 I CB 1.522 39.560 38.000 0.064 0.000 1.237 484 I HN 0.801 nan 8.210 nan 0.000 0.421 485 A N 3.335 126.198 122.820 0.071 0.000 2.555 485 A HA 0.541 4.861 4.320 0.000 0.000 0.297 485 A C -0.502 177.086 177.584 0.007 0.000 1.060 485 A CA -0.388 51.687 52.037 0.062 0.000 0.710 485 A CB 1.245 20.351 19.000 0.176 0.000 1.282 485 A HN 0.678 nan 8.150 nan 0.000 0.399 486 T N 1.226 115.723 114.554 -0.095 0.000 3.781 486 T HA 0.340 4.690 4.350 0.000 0.000 0.286 486 T C 0.675 175.341 174.700 -0.057 0.000 1.277 486 T CA -0.067 61.942 62.100 -0.152 0.000 1.136 486 T CB -0.263 68.292 68.868 -0.521 0.000 1.202 486 T HN 0.523 nan 8.240 nan 0.000 0.884 487 L N 2.877 124.128 121.223 0.047 0.000 2.221 487 L HA 0.315 4.655 4.340 0.000 0.000 0.202 487 L C 1.181 178.096 176.870 0.074 0.000 1.074 487 L CA 1.203 56.090 54.840 0.078 0.000 0.795 487 L CB 0.034 42.201 42.059 0.179 0.000 0.960 487 L HN 0.840 nan 8.230 nan 0.000 0.458 488 T N -4.353 110.265 114.554 0.105 0.000 2.881 488 T HA 0.491 4.841 4.350 0.000 0.000 0.291 488 T C 0.984 175.768 174.700 0.140 0.000 0.990 488 T CA -0.304 61.861 62.100 0.109 0.000 0.976 488 T CB 1.323 70.258 68.868 0.111 0.000 0.970 488 T HN 0.148 nan 8.240 nan 0.000 0.438 489 G N 1.718 110.602 108.800 0.141 0.000 2.485 489 G HA2 -0.070 3.890 3.960 0.000 0.000 0.221 489 G HA3 -0.070 3.890 3.960 0.000 0.000 0.221 489 G C 1.607 176.645 174.900 0.229 0.000 1.115 489 G CA 0.686 45.892 45.100 0.177 0.000 0.751 489 G HN 1.162 nan 8.290 nan 0.000 0.567 490 A N 0.574 123.518 122.820 0.207 0.000 2.076 490 A HA -0.039 4.281 4.320 0.000 0.000 0.220 490 A C 2.350 180.084 177.584 0.250 0.000 1.160 490 A CA 1.769 53.955 52.037 0.248 0.000 0.653 490 A CB -0.313 18.772 19.000 0.141 0.000 0.801 490 A HN 0.313 nan 8.150 nan 0.000 0.455 491 M N -0.671 119.044 119.600 0.191 0.000 2.202 491 M HA -0.099 4.381 4.480 0.000 0.000 0.262 491 M C 1.947 178.300 176.300 0.088 0.000 1.063 491 M CA 1.168 56.558 55.300 0.150 0.000 1.097 491 M CB -1.332 31.351 32.600 0.138 0.000 1.382 491 M HN 0.429 nan 8.290 nan 0.000 0.413 492 L N -1.938 119.317 121.223 0.053 0.000 2.217 492 L HA -0.192 4.148 4.340 0.000 0.000 0.211 492 L C 1.889 178.611 176.870 -0.247 0.000 1.107 492 L CA 0.955 55.716 54.840 -0.132 0.000 0.783 492 L CB -0.483 41.417 42.059 -0.265 0.000 0.919 492 L HN 0.213 nan 8.230 nan 0.000 0.442 493 Y N -1.442 118.859 120.300 0.001 0.000 2.510 493 Y HA -0.057 4.493 4.550 -0.000 0.000 0.273 493 Y C 2.654 178.546 175.900 -0.013 0.000 1.119 493 Y CA 0.652 58.745 58.100 -0.013 0.000 1.286 493 Y CB 0.008 38.464 38.460 -0.008 0.000 1.061 493 Y HN 0.214 nan 8.280 nan 0.000 0.542 494 S N -0.483 115.291 115.700 0.123 0.000 2.432 494 S HA 0.025 4.495 4.470 0.000 0.000 0.203 494 S C 1.524 176.113 174.600 -0.019 0.000 0.987 494 S CA 0.387 58.627 58.200 0.067 0.000 0.908 494 S CB -0.729 62.536 63.200 0.109 0.000 0.883 494 S HN 0.296 nan 8.310 nan 0.000 0.577 495 L N 1.609 122.824 121.223 -0.014 0.000 2.529 495 L HA 0.388 4.728 4.340 0.000 0.000 0.223 495 L C 1.640 178.456 176.870 -0.090 0.000 1.113 495 L CA 0.323 55.115 54.840 -0.080 0.000 0.861 495 L CB -0.882 41.174 42.059 -0.006 0.000 1.012 495 L HN 0.800 nan 8.230 nan 0.000 0.461 496 G N 0.919 109.683 108.800 -0.059 0.000 2.512 496 G HA2 -0.345 3.615 3.960 0.000 0.000 0.240 496 G HA3 -0.345 3.615 3.960 0.000 0.000 0.240 496 G C 0.610 175.504 174.900 -0.010 0.000 1.246 496 G CA 0.187 45.243 45.100 -0.073 0.000 0.919 496 G HN 0.210 nan 8.290 nan 0.000 0.577 497 T N -2.663 111.899 114.554 0.014 0.000 3.065 497 T HA 0.400 4.750 4.350 0.000 0.000 0.252 497 T C 2.127 176.890 174.700 0.105 0.000 1.099 497 T CA 1.799 63.955 62.100 0.093 0.000 1.063 497 T CB 0.226 69.182 68.868 0.147 0.000 0.948 497 T HN 0.786 nan 8.240 nan 0.000 0.506 498 S N -0.182 115.590 115.700 0.121 0.000 2.468 498 S HA 0.300 4.770 4.470 0.000 0.000 0.226 498 S C -0.330 174.500 174.600 0.383 0.000 1.051 498 S CA -0.152 58.197 58.200 0.247 0.000 0.943 498 S CB -0.065 63.315 63.200 0.300 0.000 0.810 498 S HN 0.464 nan 8.310 nan 0.000 0.509 499 Y N 1.512 121.811 120.300 -0.001 0.000 2.387 499 Y HA 0.745 5.295 4.550 -0.000 0.000 0.336 499 Y C 0.364 176.226 175.900 -0.063 0.000 1.067 499 Y CA -2.164 55.952 58.100 0.027 0.000 1.114 499 Y CB 0.589 39.082 38.460 0.055 0.000 1.208 499 Y HN 0.106 nan 8.280 nan 0.000 0.458 500 A N 1.423 124.259 122.820 0.026 0.000 2.264 500 A HA 0.761 5.081 4.320 0.000 0.000 0.304 500 A C 0.338 177.976 177.584 0.089 0.000 1.100 500 A CA -0.079 51.920 52.037 -0.063 0.000 0.839 500 A CB 0.219 19.086 19.000 -0.221 0.000 1.121 500 A HN 0.873 nan 8.150 nan 0.000 0.496 501 G N -0.930 107.899 108.800 0.049 0.000 2.356 501 G HA2 0.525 4.485 3.960 0.000 0.000 0.322 501 G HA3 0.525 4.485 3.960 0.000 0.000 0.322 501 G C -1.127 173.727 174.900 -0.078 0.000 1.125 501 G CA -0.284 44.815 45.100 -0.001 0.000 0.885 501 G HN 1.203 nan 8.290 nan 0.000 0.467 502 V N 3.132 122.944 119.914 -0.169 0.000 2.487 502 V HA 0.804 4.924 4.120 0.000 0.000 0.298 502 V C -1.119 174.863 176.094 -0.186 0.000 1.028 502 V CA -0.880 61.332 62.300 -0.147 0.000 0.860 502 V CB 0.752 32.473 31.823 -0.169 0.000 0.991 502 V HN 0.562 nan 8.190 nan 0.000 0.427 503 F N 4.456 124.377 119.950 -0.048 0.000 2.594 503 F HA 1.008 5.535 4.527 -0.000 0.000 0.335 503 F C 0.818 176.481 175.800 -0.229 0.000 1.058 503 F CA 0.049 58.075 58.000 0.044 0.000 0.981 503 F CB 2.408 41.491 39.000 0.137 0.000 1.289 503 F HN 0.781 nan 8.300 nan 0.000 0.490 504 G N 0.388 109.219 108.800 0.051 0.000 2.342 504 G HA2 0.211 4.171 3.960 0.000 0.000 0.297 504 G HA3 0.211 4.171 3.960 0.000 0.000 0.297 504 G C -1.399 173.584 174.900 0.138 0.000 1.313 504 G CA -0.757 44.205 45.100 -0.230 0.000 0.830 504 G HN 0.637 nan 8.290 nan 0.000 0.506 505 N N -0.419 118.426 118.700 0.241 0.000 2.187 505 N HA 0.142 4.882 4.740 0.000 0.000 0.212 505 N C -0.093 175.526 175.510 0.181 0.000 1.152 505 N CA -0.279 52.953 53.050 0.302 0.000 0.872 505 N CB 0.701 39.445 38.487 0.428 0.000 1.025 505 N HN 0.466 nan 8.380 nan 0.000 0.514 506 N N 0.528 119.281 118.700 0.090 0.000 2.478 506 N HA 0.048 4.788 4.740 0.000 0.000 0.291 506 N C -0.458 175.004 175.510 -0.081 0.000 1.090 506 N CA -0.128 52.948 53.050 0.044 0.000 0.911 506 N CB 2.068 40.611 38.487 0.094 0.000 1.546 506 N HN 0.117 nan 8.380 nan 0.000 0.500 507 E N 2.027 122.180 120.200 -0.078 0.000 2.152 507 E HA -0.101 4.249 4.350 0.000 0.000 0.192 507 E C 1.018 177.482 176.600 -0.227 0.000 0.983 507 E CA 0.832 57.105 56.400 -0.211 0.000 0.818 507 E CB 0.329 29.979 29.700 -0.084 0.000 0.758 507 E HN 0.666 nan 8.360 nan 0.000 0.467 508 E N 0.242 120.377 120.200 -0.108 0.000 2.051 508 E HA -0.203 4.147 4.350 0.000 0.000 0.192 508 E C 2.171 178.684 176.600 -0.145 0.000 0.991 508 E CA 0.829 57.178 56.400 -0.085 0.000 0.799 508 E CB -0.002 29.703 29.700 0.009 0.000 0.748 508 E HN 0.210 nan 8.360 nan 0.000 0.449 509 L N 1.170 122.298 121.223 -0.159 0.000 2.017 509 L HA -0.151 4.189 4.340 0.000 0.000 0.208 509 L C 2.161 178.815 176.870 -0.360 0.000 1.073 509 L CA 1.503 56.176 54.840 -0.278 0.000 0.745 509 L CB -0.460 41.468 42.059 -0.219 0.000 0.894 509 L HN 0.167 nan 8.230 nan 0.000 0.432 510 I N 0.068 120.385 120.570 -0.422 0.000 2.208 510 I HA -0.335 3.835 4.170 0.000 0.000 0.245 510 I C 2.104 177.907 176.117 -0.524 0.000 1.097 510 I CA 1.329 62.275 61.300 -0.591 0.000 1.363 510 I CB -0.621 36.793 38.000 -0.977 0.000 1.051 510 I HN 0.382 nan 8.210 nan 0.000 0.413 511 N N 1.034 119.471 118.700 -0.438 0.000 2.166 511 N HA -0.170 4.570 4.740 0.000 0.000 0.186 511 N C 1.757 177.149 175.510 -0.196 0.000 1.019 511 N CA 1.274 54.147 53.050 -0.296 0.000 0.856 511 N CB -0.237 38.122 38.487 -0.213 0.000 0.993 511 N HN 0.406 nan 8.380 nan 0.000 0.426 512 K N 0.373 120.674 120.400 -0.166 0.000 2.097 512 K HA 0.023 4.343 4.320 0.000 0.000 0.205 512 K C 1.855 178.432 176.600 -0.038 0.000 1.050 512 K CA 0.600 56.862 56.287 -0.041 0.000 0.938 512 K CB 0.043 32.577 32.500 0.057 0.000 0.718 512 K HN 0.087 nan 8.250 nan 0.000 0.442 513 I N 1.393 121.822 120.570 -0.234 0.000 2.226 513 I HA -0.250 3.920 4.170 0.000 0.000 0.245 513 I C 2.173 178.184 176.117 -0.178 0.000 1.100 513 I CA 1.530 62.661 61.300 -0.282 0.000 1.374 513 I CB -0.944 36.809 38.000 -0.411 0.000 1.057 513 I HN 0.182 nan 8.210 nan 0.000 0.413 514 L N -0.127 120.977 121.223 -0.199 0.000 2.093 514 L HA -0.220 4.120 4.340 0.000 0.000 0.208 514 L C 2.640 179.449 176.870 -0.102 0.000 1.085 514 L CA 0.966 55.711 54.840 -0.158 0.000 0.755 514 L CB -0.636 41.306 42.059 -0.196 0.000 0.904 514 L HN 0.227 nan 8.230 nan 0.000 0.435 515 Q N 0.454 120.204 119.800 -0.084 0.000 2.020 515 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 515 Q C 2.331 178.319 176.000 -0.020 0.000 0.982 515 Q CA 2.312 58.089 55.803 -0.044 0.000 0.838 515 Q CB -0.364 28.355 28.738 -0.032 0.000 0.899 515 Q HN 0.329 nan 8.270 nan 0.000 0.423 516 S N -0.264 115.438 115.700 0.004 0.000 2.420 516 S HA -0.193 4.277 4.470 0.000 0.000 0.237 516 S C 1.949 176.538 174.600 -0.019 0.000 1.023 516 S CA 1.119 59.335 58.200 0.026 0.000 0.991 516 S CB -0.573 62.682 63.200 0.092 0.000 0.792 516 S HN 0.488 nan 8.310 nan 0.000 0.488 517 S N 1.206 116.875 115.700 -0.053 0.000 2.355 517 S HA -0.097 4.373 4.470 0.000 0.000 0.222 517 S C 1.862 176.414 174.600 -0.079 0.000 1.031 517 S CA 1.091 59.246 58.200 -0.075 0.000 0.993 517 S CB -0.184 62.969 63.200 -0.078 0.000 0.859 517 S HN 0.460 nan 8.310 nan 0.000 0.453 518 K N 0.155 120.519 120.400 -0.061 0.000 2.032 518 K HA -0.100 4.220 4.320 0.000 0.000 0.209 518 K C 2.444 179.019 176.600 -0.043 0.000 1.048 518 K CA 1.870 58.125 56.287 -0.054 0.000 0.927 518 K CB -0.614 31.865 32.500 -0.034 0.000 0.712 518 K HN 0.694 nan 8.250 nan 0.000 0.441 519 T N -1.333 113.212 114.554 -0.015 0.000 3.014 519 T HA -0.053 4.297 4.350 0.000 0.000 0.263 519 T C 2.084 176.814 174.700 0.050 0.000 1.078 519 T CA 1.137 63.248 62.100 0.018 0.000 1.135 519 T CB -0.125 68.764 68.868 0.034 0.000 0.895 519 T HN 0.181 nan 8.240 nan 0.000 0.480 520 S N 1.812 117.532 115.700 0.034 0.000 2.489 520 S HA -0.006 4.464 4.470 0.000 0.000 0.228 520 S C 1.175 175.769 174.600 -0.009 0.000 0.995 520 S CA 0.423 58.657 58.200 0.057 0.000 0.934 520 S CB -0.744 62.442 63.200 -0.023 0.000 0.771 520 S HN 0.558 nan 8.310 nan 0.000 0.522 521 N N 1.360 119.990 118.700 -0.118 0.000 2.741 521 N HA -0.137 4.603 4.740 0.000 0.000 0.251 521 N C -1.193 174.161 175.510 -0.260 0.000 1.112 521 N CA 1.092 53.964 53.050 -0.296 0.000 0.750 521 N CB -1.347 36.723 38.487 -0.695 0.000 1.119 521 N HN 0.733 nan 8.380 nan 0.000 0.561 522 E N 1.196 121.274 120.200 -0.204 0.000 2.035 522 E HA 0.222 4.572 4.350 0.000 0.000 0.271 522 E C -2.307 174.234 176.600 -0.097 0.000 0.953 522 E CA -1.587 54.653 56.400 -0.266 0.000 0.777 522 E CB 0.972 30.281 29.700 -0.652 0.000 1.104 522 E HN 0.126 nan 8.360 nan 0.000 0.408 523 P HA 0.047 nan 4.420 nan 0.000 0.271 523 P C -0.533 176.711 177.300 -0.093 0.000 1.226 523 P CA -0.061 62.872 63.100 -0.279 0.000 0.765 523 P CB 0.952 32.170 31.700 -0.802 0.000 0.835 524 V N 4.745 124.615 119.914 -0.073 0.000 2.656 524 V HA 0.443 4.563 4.120 0.000 0.000 0.307 524 V C -0.589 175.628 176.094 0.205 0.000 1.051 524 V CA -0.599 61.753 62.300 0.086 0.000 0.893 524 V CB 2.797 34.650 31.823 0.050 0.000 0.999 524 V HN 0.654 nan 8.190 nan 0.000 0.426 525 W N 4.051 125.394 121.300 0.071 0.000 2.736 525 W HA 0.438 5.098 4.660 0.000 0.000 0.335 525 W C -1.427 175.137 176.519 0.074 0.000 1.059 525 W CA -0.815 56.601 57.345 0.118 0.000 1.226 525 W CB 2.115 31.689 29.460 0.190 0.000 1.416 525 W HN 0.734 nan 8.180 nan 0.000 0.505 526 W N 7.294 128.285 121.300 -0.516 0.000 2.322 526 W HA 0.524 5.184 4.660 -0.000 0.000 0.307 526 W C -1.489 174.862 176.519 -0.280 0.000 1.220 526 W CA -0.846 56.258 57.345 -0.403 0.000 1.210 526 W CB 0.146 29.350 29.460 -0.428 0.000 1.223 526 W HN 0.155 nan 8.180 nan 0.000 0.511 527 L N 8.942 130.039 121.223 -0.209 0.000 2.370 527 L HA 0.536 4.876 4.340 0.000 0.000 0.266 527 L C -1.896 174.797 176.870 -0.296 0.000 1.002 527 L CA -2.237 52.362 54.840 -0.402 0.000 0.818 527 L CB 2.674 44.331 42.059 -0.670 0.000 1.325 527 L HN 0.272 nan 8.230 nan 0.000 0.418 528 P HA 0.308 nan 4.420 nan 0.000 0.286 528 P C -0.881 176.623 177.300 0.339 0.000 1.261 528 P CA -0.349 62.776 63.100 0.042 0.000 0.821 528 P CB 1.285 32.952 31.700 -0.054 0.000 1.013 529 I N 3.618 124.394 120.570 0.343 0.000 2.281 529 I HA 0.245 4.415 4.170 0.000 0.000 0.293 529 I C 0.709 176.921 176.117 0.159 0.000 1.085 529 I CA -0.523 60.974 61.300 0.328 0.000 1.257 529 I CB 0.059 38.270 38.000 0.351 0.000 1.430 529 I HN 0.108 nan 8.210 nan 0.000 0.489 530 I N 6.592 127.210 120.570 0.081 0.000 2.347 530 I HA 0.046 4.216 4.170 0.000 0.000 0.294 530 I C 1.207 177.217 176.117 -0.180 0.000 1.090 530 I CA -0.127 61.075 61.300 -0.163 0.000 1.314 530 I CB 0.193 37.895 38.000 -0.497 0.000 1.423 530 I HN 0.577 nan 8.210 nan 0.000 0.503 531 N N 4.329 122.975 118.700 -0.090 0.000 2.289 531 N HA -0.204 4.536 4.740 0.000 0.000 0.184 531 N C 1.640 177.109 175.510 -0.067 0.000 1.016 531 N CA 0.952 53.981 53.050 -0.036 0.000 0.872 531 N CB 0.005 38.488 38.487 -0.007 0.000 0.973 531 N HN 0.601 nan 8.380 nan 0.000 0.433 532 E N -0.224 119.874 120.200 -0.170 0.000 2.273 532 E HA -0.193 4.157 4.350 0.000 0.000 0.198 532 E C 0.688 177.285 176.600 -0.006 0.000 1.002 532 E CA 1.004 57.327 56.400 -0.128 0.000 0.828 532 E CB -0.010 29.578 29.700 -0.188 0.000 0.747 532 E HN 0.391 nan 8.360 nan 0.000 0.491 533 Y N -0.449 119.883 120.300 0.054 0.000 2.544 533 Y HA 0.104 4.654 4.550 0.000 0.000 0.286 533 Y C 2.048 177.980 175.900 0.055 0.000 1.141 533 Y CA 0.436 58.569 58.100 0.054 0.000 1.299 533 Y CB -0.389 38.111 38.460 0.065 0.000 1.030 533 Y HN -0.009 nan 8.280 nan 0.000 0.543 534 R N 1.648 122.250 120.500 0.170 0.000 2.103 534 R HA -0.191 4.149 4.340 0.000 0.000 0.242 534 R C 2.197 178.556 176.300 0.098 0.000 1.142 534 R CA 1.658 57.829 56.100 0.118 0.000 0.960 534 R CB -0.870 29.470 30.300 0.066 0.000 0.858 534 R HN 0.239 nan 8.270 nan 0.000 0.439 535 A N -0.699 122.174 122.820 0.088 0.000 2.019 535 A HA -0.137 4.183 4.320 0.000 0.000 0.219 535 A C 2.039 179.664 177.584 0.068 0.000 1.164 535 A CA 1.920 53.996 52.037 0.064 0.000 0.644 535 A CB -1.057 17.975 19.000 0.054 0.000 0.805 535 A HN 0.635 nan 8.150 nan 0.000 0.449 536 T N -2.484 112.125 114.554 0.092 0.000 3.113 536 T HA 0.151 4.501 4.350 0.000 0.000 0.263 536 T C 1.225 175.969 174.700 0.075 0.000 1.143 536 T CA 0.846 62.989 62.100 0.073 0.000 1.090 536 T CB -0.335 68.574 68.868 0.069 0.000 0.922 536 T HN 0.317 nan 8.240 nan 0.000 0.521 537 L N 0.572 121.851 121.223 0.094 0.000 2.628 537 L HA 0.320 4.660 4.340 0.000 0.000 0.229 537 L C 0.205 177.128 176.870 0.088 0.000 1.137 537 L CA -0.416 54.492 54.840 0.112 0.000 0.909 537 L CB -0.240 41.913 42.059 0.156 0.000 1.137 537 L HN 0.107 nan 8.230 nan 0.000 0.470 538 N N 1.106 119.841 118.700 0.058 0.000 2.402 538 N HA 0.005 4.745 4.740 0.000 0.000 0.259 538 N C 0.002 175.529 175.510 0.028 0.000 1.167 538 N CA 0.267 53.337 53.050 0.034 0.000 0.949 538 N CB 0.962 39.458 38.487 0.016 0.000 1.212 538 N HN -0.060 nan 8.380 nan 0.000 0.493 539 S N 1.549 117.272 115.700 0.038 0.000 2.548 539 S HA 0.081 4.551 4.470 0.000 0.000 0.277 539 S C 1.424 176.007 174.600 -0.028 0.000 1.315 539 S CA -0.468 57.754 58.200 0.037 0.000 1.050 539 S CB 0.858 64.106 63.200 0.080 0.000 0.918 539 S HN 0.490 nan 8.310 nan 0.000 0.497 540 K N 3.531 123.882 120.400 -0.082 0.000 2.147 540 K HA -0.039 4.281 4.320 0.000 0.000 0.205 540 K C 0.727 177.052 176.600 -0.458 0.000 1.049 540 K CA 1.921 58.035 56.287 -0.289 0.000 0.936 540 K CB -0.222 32.041 32.500 -0.394 0.000 0.722 540 K HN 0.796 nan 8.250 nan 0.000 0.446 541 Y N -1.246 119.067 120.300 0.021 0.000 2.539 541 Y HA 0.437 4.987 4.550 0.000 0.000 0.284 541 Y C 0.806 176.722 175.900 0.027 0.000 1.134 541 Y CA 0.074 58.186 58.100 0.021 0.000 1.251 541 Y CB 0.073 38.544 38.460 0.018 0.000 1.260 541 Y HN -0.001 nan 8.280 nan 0.000 0.528 542 A N 0.068 122.988 122.820 0.167 0.000 2.256 542 A HA 0.278 4.598 4.320 0.000 0.000 0.318 542 A C 0.576 178.208 177.584 0.081 0.000 1.103 542 A CA -0.259 51.853 52.037 0.126 0.000 0.860 542 A CB 0.265 19.349 19.000 0.140 0.000 1.182 542 A HN 0.234 nan 8.150 nan 0.000 0.501 543 D N -0.559 119.882 120.400 0.068 0.000 2.182 543 D HA -0.052 4.588 4.640 0.000 0.000 0.201 543 D C 0.253 176.577 176.300 0.040 0.000 0.986 543 D CA 1.921 55.940 54.000 0.031 0.000 0.847 543 D CB 0.028 40.831 40.800 0.004 0.000 0.942 543 D HN 0.429 nan 8.370 nan 0.000 0.467 544 I N -0.037 120.590 120.570 0.095 0.000 2.743 544 I HA 0.081 4.251 4.170 0.000 0.000 0.292 544 I C -1.399 174.845 176.117 0.212 0.000 1.343 544 I CA -0.730 60.652 61.300 0.136 0.000 1.038 544 I CB 1.733 39.803 38.000 0.116 0.000 1.311 544 I HN -0.334 nan 8.210 nan 0.000 0.426 545 N N 5.916 124.729 118.700 0.187 0.000 2.492 545 N HA 0.034 4.774 4.740 0.000 0.000 0.262 545 N C 0.581 176.243 175.510 0.253 0.000 1.202 545 N CA 0.138 53.294 53.050 0.177 0.000 0.926 545 N CB 1.359 39.916 38.487 0.116 0.000 1.078 545 N HN 0.687 nan 8.380 nan 0.000 0.454 546 Q N 2.188 122.059 119.800 0.117 0.000 2.096 546 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 546 Q C 0.345 176.224 176.000 -0.201 0.000 0.982 546 Q CA 1.261 56.957 55.803 -0.178 0.000 0.850 546 Q CB 0.159 28.799 28.738 -0.163 0.000 0.901 546 Q HN 0.760 nan 8.270 nan 0.000 0.422 547 I N -3.356 117.178 120.570 -0.060 0.000 3.002 547 I HA 0.474 4.644 4.170 0.000 0.000 0.310 547 I C -0.494 175.628 176.117 0.009 0.000 1.087 547 I CA -1.211 60.064 61.300 -0.042 0.000 1.017 547 I CB 2.063 40.031 38.000 -0.053 0.000 1.226 547 I HN -0.234 nan 8.210 nan 0.000 0.443 548 S N 1.054 116.756 115.700 0.003 0.000 2.537 548 S HA 0.264 4.734 4.470 0.000 0.000 0.275 548 S C 1.012 175.604 174.600 -0.013 0.000 1.272 548 S CA 0.017 58.220 58.200 0.005 0.000 1.050 548 S CB 0.986 64.176 63.200 -0.017 0.000 0.961 548 S HN 0.853 nan 8.310 nan 0.000 0.496 549 S N 3.086 118.784 115.700 -0.005 0.000 2.478 549 S HA -0.027 4.443 4.470 0.000 0.000 0.222 549 S C 1.625 176.210 174.600 -0.024 0.000 1.008 549 S CA 0.759 58.951 58.200 -0.013 0.000 0.928 549 S CB -0.331 62.867 63.200 -0.003 0.000 0.781 549 S HN 0.788 nan 8.310 nan 0.000 0.518 550 S N 0.634 116.318 115.700 -0.027 0.000 2.468 550 S HA 0.278 4.748 4.470 0.000 0.000 0.226 550 S C 0.482 175.034 174.600 -0.080 0.000 1.051 550 S CA -0.094 58.082 58.200 -0.040 0.000 0.943 550 S CB -0.564 62.623 63.200 -0.021 0.000 0.810 550 S HN 0.253 nan 8.310 nan 0.000 0.509 551 V N 3.563 123.406 119.914 -0.117 0.000 2.408 551 V HA 0.268 4.388 4.120 0.000 0.000 0.267 551 V C 0.814 176.796 176.094 -0.187 0.000 1.047 551 V CA -0.243 61.918 62.300 -0.231 0.000 0.937 551 V CB 1.003 32.564 31.823 -0.436 0.000 0.999 551 V HN 0.412 nan 8.190 nan 0.000 0.472 552 K N 3.411 123.711 120.400 -0.167 0.000 2.525 552 K HA 0.165 4.485 4.320 0.000 0.000 0.192 552 K C 1.055 177.591 176.600 -0.106 0.000 1.029 552 K CA 0.511 56.726 56.287 -0.120 0.000 1.029 552 K CB 0.269 32.706 32.500 -0.106 0.000 0.814 552 K HN 0.724 nan 8.250 nan 0.000 0.503 553 A N 1.598 124.327 122.820 -0.152 0.000 2.990 553 A HA 0.113 4.433 4.320 0.000 0.000 0.282 553 A C 0.947 178.527 177.584 -0.007 0.000 1.688 553 A CA -0.255 51.745 52.037 -0.061 0.000 1.391 553 A CB -0.258 18.701 19.000 -0.069 0.000 1.112 553 A HN 0.129 nan 8.150 nan 0.000 0.588 554 S N 0.580 116.288 115.700 0.012 0.000 2.383 554 S HA -0.134 4.336 4.470 0.000 0.000 0.227 554 S C 2.094 176.723 174.600 0.048 0.000 1.026 554 S CA 1.624 59.835 58.200 0.018 0.000 0.981 554 S CB -0.093 63.119 63.200 0.019 0.000 0.818 554 S HN 0.730 nan 8.310 nan 0.000 0.472 555 S N 1.806 117.567 115.700 0.100 0.000 2.402 555 S HA 0.080 4.550 4.470 0.000 0.000 0.229 555 S C 1.753 176.321 174.600 -0.054 0.000 1.021 555 S CA 0.874 59.134 58.200 0.101 0.000 0.974 555 S CB -0.360 63.015 63.200 0.291 0.000 0.800 555 S HN 0.437 nan 8.310 nan 0.000 0.484 556 I N 0.855 121.492 120.570 0.112 0.000 2.277 556 I HA -0.084 4.086 4.170 0.000 0.000 0.243 556 I C 2.150 178.339 176.117 0.120 0.000 1.094 556 I CA 0.717 62.118 61.300 0.169 0.000 1.393 556 I CB -0.396 37.846 38.000 0.404 0.000 1.078 556 I HN 0.136 nan 8.210 nan 0.000 0.417 557 V N 1.299 121.287 119.914 0.123 0.000 2.343 557 V HA -0.306 3.814 4.120 0.000 0.000 0.247 557 V C 2.758 178.921 176.094 0.115 0.000 1.051 557 V CA 2.074 64.451 62.300 0.127 0.000 1.036 557 V CB -1.033 30.827 31.823 0.062 0.000 0.654 557 V HN 0.486 nan 8.190 nan 0.000 0.451 558 A N -0.356 122.492 122.820 0.047 0.000 1.902 558 A HA -0.221 4.099 4.320 0.000 0.000 0.217 558 A C 2.485 180.108 177.584 0.064 0.000 1.181 558 A CA 2.263 54.325 52.037 0.042 0.000 0.623 558 A CB -0.752 18.242 19.000 -0.009 0.000 0.818 558 A HN 0.516 nan 8.150 nan 0.000 0.443 559 S N -0.409 115.256 115.700 -0.058 0.000 2.359 559 S HA -0.164 4.306 4.470 0.000 0.000 0.224 559 S C 1.811 176.544 174.600 0.221 0.000 1.035 559 S CA 1.545 59.747 58.200 0.004 0.000 1.018 559 S CB -0.425 62.603 63.200 -0.286 0.000 0.876 559 S HN 0.385 nan 8.310 nan 0.000 0.448 560 L N 0.666 122.004 121.223 0.191 0.000 2.083 560 L HA -0.007 4.333 4.340 0.000 0.000 0.209 560 L C 1.919 178.883 176.870 0.158 0.000 1.083 560 L CA 1.514 56.467 54.840 0.189 0.000 0.752 560 L CB -0.960 41.217 42.059 0.196 0.000 0.899 560 L HN 0.333 nan 8.230 nan 0.000 0.433 561 F N -0.461 119.537 119.950 0.080 0.000 2.075 561 F HA -0.229 4.298 4.527 0.000 0.000 0.297 561 F C 2.190 178.086 175.800 0.160 0.000 1.113 561 F CA 1.632 59.701 58.000 0.115 0.000 1.218 561 F CB -0.293 38.766 39.000 0.099 0.000 0.984 561 F HN -0.019 nan 8.300 nan 0.000 0.472 562 L N 0.423 121.784 121.223 0.231 0.000 2.127 562 L HA -0.257 4.083 4.340 0.000 0.000 0.211 562 L C 2.476 179.140 176.870 -0.343 0.000 1.089 562 L CA 1.844 56.697 54.840 0.023 0.000 0.757 562 L CB -0.833 41.266 42.059 0.067 0.000 0.899 562 L HN 0.184 nan 8.230 nan 0.000 0.434 563 K N 0.168 120.365 120.400 -0.338 0.000 2.209 563 K HA -0.169 4.151 4.320 0.000 0.000 0.204 563 K C 1.859 178.225 176.600 -0.389 0.000 1.048 563 K CA 0.945 56.936 56.287 -0.494 0.000 0.940 563 K CB 0.128 32.611 32.500 -0.029 0.000 0.729 563 K HN 0.180 nan 8.250 nan 0.000 0.451 564 E N -0.269 119.702 120.200 -0.381 0.000 2.401 564 E HA -0.159 4.191 4.350 0.000 0.000 0.199 564 E C 0.666 176.768 176.600 -0.831 0.000 1.023 564 E CA 0.908 56.949 56.400 -0.598 0.000 0.859 564 E CB 0.013 29.222 29.700 -0.819 0.000 0.780 564 E HN 0.398 nan 8.360 nan 0.000 0.523 565 F N -0.520 119.175 119.950 -0.425 0.000 2.653 565 F HA 0.126 4.653 4.527 0.000 0.000 0.304 565 F C 0.359 175.958 175.800 -0.336 0.000 1.092 565 F CA -0.140 57.653 58.000 -0.344 0.000 1.279 565 F CB 0.977 39.785 39.000 -0.321 0.000 1.044 565 F HN -0.318 nan 8.300 nan 0.000 0.564 566 V N 0.181 119.909 119.914 -0.310 0.000 2.349 566 V HA 0.117 4.237 4.120 0.000 0.000 0.284 566 V C 0.470 176.460 176.094 -0.174 0.000 1.014 566 V CA -0.326 61.821 62.300 -0.256 0.000 0.826 566 V CB 1.196 32.784 31.823 -0.391 0.000 1.009 566 V HN 0.051 nan 8.190 nan 0.000 0.431 567 Q N 2.006 121.736 119.800 -0.118 0.000 2.049 567 Q HA 0.029 4.370 4.340 0.000 0.000 0.198 567 Q C 1.316 177.289 176.000 -0.045 0.000 0.971 567 Q CA 1.421 57.170 55.803 -0.090 0.000 0.833 567 Q CB 0.029 28.720 28.738 -0.079 0.000 0.896 567 Q HN 0.825 nan 8.270 nan 0.000 0.434 568 N N -0.889 117.798 118.700 -0.022 0.000 2.217 568 N HA 0.134 4.874 4.740 0.000 0.000 0.239 568 N C -1.039 174.490 175.510 0.031 0.000 1.330 568 N CA 0.180 53.232 53.050 0.003 0.000 0.838 568 N CB 1.798 40.279 38.487 -0.010 0.000 1.287 568 N HN 0.243 nan 8.380 nan 0.000 0.498 569 T N 0.269 114.859 114.554 0.060 0.000 2.863 569 T HA 0.532 4.882 4.350 0.000 0.000 0.285 569 T C -0.042 174.773 174.700 0.192 0.000 1.009 569 T CA -0.527 61.634 62.100 0.100 0.000 0.989 569 T CB 2.431 71.354 68.868 0.092 0.000 1.004 569 T HN 0.136 nan 8.240 nan 0.000 0.455 570 A N 2.648 125.599 122.820 0.218 0.000 2.548 570 A HA 0.417 4.737 4.320 0.000 0.000 0.247 570 A C -0.661 177.149 177.584 0.377 0.000 1.067 570 A CA -0.108 52.106 52.037 0.294 0.000 0.757 570 A CB -0.390 18.837 19.000 0.379 0.000 0.996 570 A HN 0.878 nan 8.150 nan 0.000 0.504 571 W N 2.607 123.974 121.300 0.111 0.000 2.998 571 W HA 0.626 5.286 4.660 -0.000 0.000 0.335 571 W C -0.596 175.962 176.519 0.064 0.000 1.110 571 W CA -0.051 57.351 57.345 0.094 0.000 1.230 571 W CB 1.314 30.829 29.460 0.093 0.000 1.405 571 W HN 0.915 nan 8.180 nan 0.000 0.493 572 A N 3.611 126.023 122.820 -0.679 0.000 2.469 572 A HA 0.716 5.036 4.320 0.000 0.000 0.299 572 A C -2.146 174.928 177.584 -0.851 0.000 1.098 572 A CA -0.664 50.870 52.037 -0.839 0.000 0.737 572 A CB 1.641 20.336 19.000 -0.508 0.000 1.312 572 A HN 0.945 nan 8.150 nan 0.000 0.414 573 H N 0.325 118.981 119.070 -0.690 0.000 2.782 573 H HA 0.657 5.213 4.556 -0.000 0.000 0.347 573 H C -1.795 173.522 175.328 -0.018 0.000 1.038 573 H CA -0.709 55.167 56.048 -0.287 0.000 1.255 573 H CB 0.784 30.424 29.762 -0.204 0.000 1.623 573 H HN 0.471 nan 8.280 nan 0.000 0.525 574 I N 4.477 124.843 120.570 -0.340 0.000 2.382 574 I HA 0.176 4.346 4.170 0.000 0.000 0.285 574 I C -0.452 175.488 176.117 -0.296 0.000 1.007 574 I CA -0.735 60.420 61.300 -0.241 0.000 1.142 574 I CB 1.334 39.278 38.000 -0.093 0.000 1.289 574 I HN 0.567 nan 8.210 nan 0.000 0.453 575 D N 7.512 127.764 120.400 -0.247 0.000 2.347 575 D HA 0.275 4.915 4.640 0.000 0.000 0.235 575 D C 0.590 176.865 176.300 -0.042 0.000 1.149 575 D CA -0.267 53.668 54.000 -0.108 0.000 0.850 575 D CB 1.195 42.039 40.800 0.073 0.000 1.061 575 D HN 0.585 nan 8.370 nan 0.000 0.487 576 I N 0.964 121.503 120.570 -0.052 0.000 3.941 576 I HA 0.340 4.510 4.170 0.000 0.000 0.335 576 I C 1.702 177.809 176.117 -0.016 0.000 1.402 576 I CA -0.539 60.695 61.300 -0.110 0.000 1.112 576 I CB 0.519 38.454 38.000 -0.108 0.000 1.043 576 I HN 0.215 nan 8.210 nan 0.000 0.395 577 A N 2.155 124.998 122.820 0.039 0.000 1.940 577 A HA -0.194 4.126 4.320 0.000 0.000 0.221 577 A C 2.293 180.036 177.584 0.265 0.000 1.190 577 A CA 2.410 54.539 52.037 0.154 0.000 0.647 577 A CB -1.410 17.680 19.000 0.150 0.000 0.821 577 A HN 0.592 nan 8.150 nan 0.000 0.457 578 G N -1.459 107.430 108.800 0.148 0.000 2.551 578 G HA2 0.131 4.091 3.960 0.000 0.000 0.216 578 G HA3 0.131 4.091 3.960 0.000 0.000 0.216 578 G C 1.291 176.287 174.900 0.159 0.000 1.137 578 G CA 1.424 46.617 45.100 0.154 0.000 0.798 578 G HN 1.142 nan 8.290 nan 0.000 0.536 579 V N -2.798 117.135 119.914 0.032 0.000 3.635 579 V HA 0.239 4.359 4.120 0.000 0.000 0.266 579 V C 2.346 178.454 176.094 0.023 0.000 1.316 579 V CA 1.226 63.484 62.300 -0.070 0.000 1.060 579 V CB 0.296 31.806 31.823 -0.523 0.000 0.820 579 V HN 0.210 nan 8.190 nan 0.000 0.447 580 S N -0.034 115.748 115.700 0.136 0.000 2.370 580 S HA -0.192 4.278 4.470 0.000 0.000 0.226 580 S C 0.678 175.456 174.600 0.297 0.000 1.033 580 S CA 1.209 59.567 58.200 0.264 0.000 1.011 580 S CB -0.293 63.106 63.200 0.332 0.000 0.852 580 S HN 0.804 nan 8.310 nan 0.000 0.457 581 W N 2.670 123.987 121.300 0.028 0.000 2.391 581 W HA 0.430 5.090 4.660 -0.000 0.000 0.311 581 W C -0.612 175.680 176.519 -0.378 0.000 1.087 581 W CA -0.989 56.179 57.345 -0.295 0.000 1.209 581 W CB 0.797 29.769 29.460 -0.813 0.000 1.273 581 W HN 0.177 nan 8.180 nan 0.000 0.482 582 N N 5.278 123.521 118.700 -0.762 0.000 2.439 582 N HA 0.063 4.803 4.740 0.000 0.000 0.243 582 N C 0.444 175.624 175.510 -0.550 0.000 1.088 582 N CA -0.066 52.701 53.050 -0.471 0.000 0.940 582 N CB -0.058 38.251 38.487 -0.297 0.000 1.180 582 N HN 0.289 nan 8.380 nan 0.000 0.505 583 F N 2.345 122.295 119.950 -0.001 0.000 2.186 583 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 583 F C 2.067 177.902 175.800 0.058 0.000 1.090 583 F CA 1.031 59.114 58.000 0.139 0.000 1.307 583 F CB 0.157 39.243 39.000 0.144 0.000 1.019 583 F HN 0.430 nan 8.300 nan 0.000 0.489 584 K N -0.002 120.502 120.400 0.174 0.000 2.025 584 K HA -0.028 4.292 4.320 0.000 0.000 0.207 584 K C 2.146 178.773 176.600 0.046 0.000 1.049 584 K CA 1.201 57.550 56.287 0.103 0.000 0.933 584 K CB -0.370 32.177 32.500 0.078 0.000 0.714 584 K HN 0.194 nan 8.250 nan 0.000 0.438 585 A N 0.675 123.484 122.820 -0.018 0.000 2.208 585 A HA 0.014 4.334 4.320 0.000 0.000 0.209 585 A C 0.253 177.776 177.584 -0.102 0.000 1.161 585 A CA 0.228 52.234 52.037 -0.051 0.000 0.782 585 A CB -0.218 18.747 19.000 -0.059 0.000 0.816 585 A HN 0.346 nan 8.150 nan 0.000 0.477 586 R N -1.292 119.132 120.500 -0.127 0.000 3.651 586 R HA -0.192 4.148 4.340 0.000 0.000 0.292 586 R C -0.211 175.889 176.300 -0.334 0.000 1.161 586 R CA 1.476 57.555 56.100 -0.036 0.000 0.787 586 R CB -2.376 27.990 30.300 0.110 0.000 1.249 586 R HN 0.841 nan 8.270 nan 0.000 0.476 587 K N -1.201 118.662 120.400 -0.896 0.000 2.466 587 K HA 0.677 4.997 4.320 0.000 0.000 0.260 587 K C -3.131 172.566 176.600 -1.504 0.000 1.011 587 K CA -2.353 53.303 56.287 -1.052 0.000 0.871 587 K CB 2.639 34.898 32.500 -0.401 0.000 1.404 587 K HN -0.316 nan 8.250 nan 0.000 0.450 588 P HA 0.177 nan 4.420 nan 0.000 0.274 588 P C -0.504 176.717 177.300 -0.131 0.000 1.246 588 P CA -0.535 62.338 63.100 -0.379 0.000 0.795 588 P CB 0.640 32.335 31.700 -0.007 0.000 1.006 589 K N 0.147 120.534 120.400 -0.022 0.000 2.352 589 K HA 0.170 4.490 4.320 0.000 0.000 0.194 589 K C 1.015 177.552 176.600 -0.106 0.000 1.038 589 K CA 0.598 56.880 56.287 -0.007 0.000 1.023 589 K CB -0.280 32.270 32.500 0.084 0.000 0.840 589 K HN 0.818 nan 8.250 nan 0.000 0.519 590 G N 2.385 111.184 108.800 -0.002 0.000 2.221 590 G HA2 -0.297 3.663 3.960 0.000 0.000 0.265 590 G HA3 -0.297 3.663 3.960 0.000 0.000 0.265 590 G C -0.138 174.744 174.900 -0.030 0.000 1.041 590 G CA -0.142 44.930 45.100 -0.048 0.000 0.807 590 G HN 0.346 nan 8.290 nan 0.000 0.502 591 F N 0.560 120.474 119.950 -0.060 0.000 2.538 591 F HA 0.419 4.946 4.527 -0.000 0.000 0.371 591 F C 1.534 177.314 175.800 -0.034 0.000 1.087 591 F CA 1.712 59.688 58.000 -0.041 0.000 1.250 591 F CB 0.758 39.760 39.000 0.003 0.000 1.110 591 F HN 0.862 nan 8.300 nan 0.000 0.570 592 G N 3.202 111.764 108.800 -0.397 0.000 2.278 592 G HA2 -0.280 3.680 3.960 0.000 0.000 0.210 592 G HA3 -0.280 3.680 3.960 0.000 0.000 0.210 592 G C 0.744 175.548 174.900 -0.159 0.000 1.000 592 G CA 0.017 45.025 45.100 -0.154 0.000 0.635 592 G HN 0.641 nan 8.290 nan 0.000 0.495 593 V N 1.319 121.133 119.914 -0.166 0.000 2.295 593 V HA -0.162 3.958 4.120 0.000 0.000 0.246 593 V C 2.859 178.802 176.094 -0.252 0.000 1.049 593 V CA 2.853 65.067 62.300 -0.143 0.000 1.024 593 V CB -0.541 31.209 31.823 -0.123 0.000 0.648 593 V HN 0.488 nan 8.190 nan 0.000 0.447 594 R N -0.618 119.677 120.500 -0.341 0.000 2.115 594 R HA -0.087 4.253 4.340 0.000 0.000 0.230 594 R C 2.190 178.324 176.300 -0.277 0.000 1.111 594 R CA 1.166 56.985 56.100 -0.468 0.000 0.976 594 R CB -0.488 29.635 30.300 -0.296 0.000 0.870 594 R HN 0.399 nan 8.270 nan 0.000 0.445 595 L N 1.104 122.191 121.223 -0.226 0.000 1.994 595 L HA -0.145 4.195 4.340 0.000 0.000 0.208 595 L C 1.854 178.707 176.870 -0.029 0.000 1.071 595 L CA 1.755 56.515 54.840 -0.133 0.000 0.745 595 L CB -0.405 41.551 42.059 -0.171 0.000 0.892 595 L HN 0.123 nan 8.230 nan 0.000 0.431 596 L N -1.232 119.977 121.223 -0.024 0.000 2.056 596 L HA -0.170 4.170 4.340 0.000 0.000 0.207 596 L C 2.333 179.275 176.870 0.120 0.000 1.078 596 L CA 1.628 56.520 54.840 0.087 0.000 0.749 596 L CB -1.022 41.086 42.059 0.081 0.000 0.901 596 L HN 0.296 nan 8.230 nan 0.000 0.433 597 T N -1.132 113.417 114.554 -0.008 0.000 2.777 597 T HA -0.133 4.217 4.350 0.000 0.000 0.266 597 T C 1.803 176.536 174.700 0.055 0.000 1.040 597 T CA 0.942 63.032 62.100 -0.016 0.000 1.141 597 T CB -0.088 68.661 68.868 -0.199 0.000 0.868 597 T HN 0.243 nan 8.240 nan 0.000 0.444 598 E N 0.688 120.927 120.200 0.064 0.000 2.110 598 E HA -0.082 4.268 4.350 0.000 0.000 0.193 598 E C 1.874 178.529 176.600 0.092 0.000 0.988 598 E CA 0.778 57.250 56.400 0.120 0.000 0.804 598 E CB -0.418 29.352 29.700 0.116 0.000 0.745 598 E HN 0.531 nan 8.360 nan 0.000 0.458 599 F N 1.370 121.300 119.950 -0.033 0.000 2.095 599 F HA -0.208 4.319 4.527 0.000 0.000 0.298 599 F C 2.226 178.010 175.800 -0.027 0.000 1.104 599 F CA 1.096 59.065 58.000 -0.053 0.000 1.232 599 F CB -0.413 38.538 39.000 -0.083 0.000 0.987 599 F HN -0.211 nan 8.300 nan 0.000 0.475 600 V N 0.105 119.894 119.914 -0.208 0.000 2.427 600 V HA -0.261 3.859 4.120 0.000 0.000 0.248 600 V C 2.351 178.334 176.094 -0.184 0.000 1.051 600 V CA 1.539 63.686 62.300 -0.253 0.000 1.048 600 V CB -0.607 31.186 31.823 -0.050 0.000 0.666 600 V HN 0.309 nan 8.190 nan 0.000 0.456 601 L N 0.115 121.286 121.223 -0.087 0.000 2.131 601 L HA 0.001 4.341 4.340 0.000 0.000 0.206 601 L C 1.945 178.779 176.870 -0.060 0.000 1.087 601 L CA 1.627 56.442 54.840 -0.042 0.000 0.767 601 L CB -0.959 41.119 42.059 0.031 0.000 0.917 601 L HN 0.328 nan 8.230 nan 0.000 0.441 602 N N -0.804 117.849 118.700 -0.078 0.000 2.467 602 N HA -0.047 4.693 4.740 0.000 0.000 0.184 602 N C 0.511 175.961 175.510 -0.100 0.000 1.106 602 N CA 0.217 53.227 53.050 -0.066 0.000 0.892 602 N CB -0.227 38.239 38.487 -0.035 0.000 0.969 602 N HN 0.302 nan 8.380 nan 0.000 0.454 603 D N 0.000 120.298 120.400 -0.171 0.000 6.856 603 D HA 0.000 4.640 4.640 0.000 0.000 0.175 603 D CA 0.000 53.913 54.000 -0.146 0.000 0.868 603 D CB 0.000 40.663 40.800 -0.229 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683