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_B DATA FIRST_RESID 86 DATA SEQUENCE SEVPQVVSLD PTSIPIEYNT PIHDIKVQVY DIKGGCNVEE GLTIFLVNNP DATA SEQUENCE GKENGPVKIS SKVNDKQVSE FLKDENMEKF NVKLGTSKHF YMFNDNKNSV DATA SEQUENCE AVGYVGCGSV ADLSEADMKR VVLSLVTMLH DNKLSKLTVV FEINVDKNLF DATA SEQUENCE RFFLETLFYE YMTDERFKSX XXXXXXXYIK HLGVYINNAD TYKEEVEKAR DATA SEQUENCE VYYFGTYYAS QLIAAPSNYC NPVSLSNAAV ELAQKLNLEY KILGVKELEE DATA SEQUENCE LKMGAYLSVG KGSMYPNKFI HLTYKSKGDV KKKIALVGKG ITFDSGGYNL DATA SEQUENCE KAAPGSMIDL MKFDMSGCAA VLGCAYCVGT LKPENVEIHF LSAVCENMVS DATA SEQUENCE KNSYRPGDII TASNGKTIEV GNTDAEGRLT LADALVYAEK LGVDYIVDIA DATA SEQUENCE TLTGAMLYSL GTSYAGVFGN NEELINKILQ SSKTSNEPVW WLPIINEYRA DATA SEQUENCE TLNSKYADIN QISSSVKASS IVASLFLKEF VQNTAWAHID IAGVSWNFKA DATA SEQUENCE RKPKGFGVRL LTEFVLND 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 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.632 174.600 0.054 0.000 1.055 86 S CA 0.000 58.235 58.200 0.058 0.000 1.107 86 S CB 0.000 63.234 63.200 0.056 0.000 0.593 87 E N 2.080 122.311 120.200 0.053 0.000 2.366 87 E HA 0.459 4.809 4.350 -0.000 0.000 0.266 87 E C -0.206 176.434 176.600 0.067 0.000 1.015 87 E CA 0.314 56.744 56.400 0.050 0.000 0.906 87 E CB 0.449 30.174 29.700 0.041 0.000 0.979 87 E HN 0.749 nan 8.360 nan 0.000 0.443 88 V N 4.009 123.964 119.914 0.069 0.000 2.408 88 V HA 0.499 4.619 4.120 -0.000 0.000 0.267 88 V C -2.329 173.835 176.094 0.116 0.000 1.047 88 V CA -1.982 60.383 62.300 0.108 0.000 0.937 88 V CB 1.055 32.931 31.823 0.089 0.000 0.999 88 V HN 0.720 nan 8.190 nan 0.000 0.472 89 P HA 0.258 nan 4.420 nan 0.000 0.269 89 P C -0.984 176.345 177.300 0.048 0.000 1.209 89 P CA 0.148 63.276 63.100 0.046 0.000 0.776 89 P CB 0.385 32.059 31.700 -0.044 0.000 0.876 90 Q N 0.340 120.139 119.800 -0.002 0.000 2.375 90 Q HA 0.319 4.659 4.340 -0.000 0.000 0.271 90 Q C 0.572 176.547 176.000 -0.041 0.000 1.074 90 Q CA -0.928 54.871 55.803 -0.006 0.000 0.808 90 Q CB 2.304 31.040 28.738 -0.004 0.000 1.327 90 Q HN 0.043 nan 8.270 nan 0.000 0.441 91 V N 0.547 120.433 119.914 -0.048 0.000 2.599 91 V HA 0.003 4.123 4.120 -0.000 0.000 0.245 91 V C 0.658 176.730 176.094 -0.037 0.000 1.046 91 V CA 0.689 62.957 62.300 -0.053 0.000 1.065 91 V CB 0.366 32.153 31.823 -0.060 0.000 0.703 91 V HN 0.630 nan 8.190 nan 0.000 0.464 92 V N -2.483 117.412 119.914 -0.031 0.000 3.001 92 V HA 0.582 4.702 4.120 -0.000 0.000 0.314 92 V C 1.129 177.210 176.094 -0.023 0.000 1.099 92 V CA 0.076 62.361 62.300 -0.025 0.000 0.989 92 V CB 1.483 33.291 31.823 -0.025 0.000 1.040 92 V HN 0.196 nan 8.190 nan 0.000 0.434 93 S N 1.539 117.229 115.700 -0.017 0.000 2.500 93 S HA -0.014 4.456 4.470 -0.000 0.000 0.239 93 S C 1.247 175.837 174.600 -0.017 0.000 0.989 93 S CA 1.379 59.571 58.200 -0.014 0.000 0.951 93 S CB -0.760 62.435 63.200 -0.009 0.000 0.759 93 S HN 0.754 nan 8.310 nan 0.000 0.523 94 L N 0.668 121.878 121.223 -0.022 0.000 2.558 94 L HA 0.232 4.572 4.340 -0.000 0.000 0.225 94 L C 0.002 176.839 176.870 -0.056 0.000 1.128 94 L CA -0.125 54.699 54.840 -0.027 0.000 0.868 94 L CB -0.417 41.631 42.059 -0.018 0.000 1.006 94 L HN 0.153 nan 8.230 nan 0.000 0.454 95 D N 2.280 122.644 120.400 -0.060 0.000 2.450 95 D HA 0.114 4.754 4.640 -0.000 0.000 0.247 95 D C -1.995 174.229 176.300 -0.126 0.000 1.162 95 D CA -1.044 52.900 54.000 -0.094 0.000 0.879 95 D CB 0.814 41.586 40.800 -0.047 0.000 1.163 95 D HN -0.004 nan 8.370 nan 0.000 0.472 96 P HA 0.114 nan 4.420 nan 0.000 0.274 96 P C 0.387 177.607 177.300 -0.133 0.000 1.246 96 P CA -0.212 62.733 63.100 -0.257 0.000 0.795 96 P CB 0.621 31.930 31.700 -0.650 0.000 1.006 97 T N -4.017 110.505 114.554 -0.052 0.000 3.111 97 T HA 0.326 4.676 4.350 -0.000 0.000 0.284 97 T C 0.287 174.999 174.700 0.020 0.000 0.983 97 T CA -0.225 61.873 62.100 -0.004 0.000 0.900 97 T CB -0.513 68.363 68.868 0.013 0.000 1.132 97 T HN 0.575 nan 8.240 nan 0.000 0.531 98 S N 0.486 116.210 115.700 0.040 0.000 2.565 98 S HA 0.685 5.155 4.470 -0.000 0.000 0.269 98 S C -1.148 173.544 174.600 0.153 0.000 1.153 98 S CA -1.175 57.071 58.200 0.076 0.000 0.835 98 S CB 0.808 64.053 63.200 0.075 0.000 1.122 98 S HN 0.285 nan 8.310 nan 0.000 0.462 99 I N 2.800 123.447 120.570 0.129 0.000 2.396 99 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 99 I C -2.028 174.138 176.117 0.082 0.000 1.056 99 I CA -1.965 59.424 61.300 0.149 0.000 1.365 99 I CB 0.796 38.833 38.000 0.061 0.000 1.407 99 I HN 0.479 nan 8.210 nan 0.000 0.509 100 P HA 0.264 nan 4.420 nan 0.000 0.271 100 P C -0.707 176.504 177.300 -0.148 0.000 1.226 100 P CA 0.212 63.265 63.100 -0.078 0.000 0.765 100 P CB 0.827 32.386 31.700 -0.235 0.000 0.835 101 I N 1.948 122.453 120.570 -0.108 0.000 2.499 101 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 101 I C 0.394 176.380 176.117 -0.217 0.000 1.048 101 I CA -0.711 60.451 61.300 -0.229 0.000 1.062 101 I CB 2.531 40.344 38.000 -0.311 0.000 1.238 101 I HN 0.293 nan 8.210 nan 0.000 0.426 102 E N 5.180 125.273 120.200 -0.179 0.000 2.115 102 E HA 0.252 4.602 4.350 -0.000 0.000 0.282 102 E C -0.661 175.938 176.600 -0.001 0.000 0.987 102 E CA -0.129 56.255 56.400 -0.027 0.000 0.797 102 E CB 0.780 30.515 29.700 0.058 0.000 1.086 102 E HN 0.515 nan 8.360 nan 0.000 0.397 103 Y N 2.542 122.872 120.300 0.050 0.000 2.314 103 Y HA 0.049 4.599 4.550 -0.000 0.000 0.294 103 Y C 1.354 176.961 175.900 -0.488 0.000 1.139 103 Y CA 0.031 58.013 58.100 -0.198 0.000 1.162 103 Y CB 0.216 38.548 38.460 -0.212 0.000 1.121 103 Y HN 0.450 nan 8.280 nan 0.000 0.529 104 N N 1.874 120.485 118.700 -0.150 0.000 2.415 104 N HA 0.039 4.779 4.740 -0.000 0.000 0.246 104 N C -0.567 174.912 175.510 -0.053 0.000 1.078 104 N CA 0.162 53.067 53.050 -0.241 0.000 0.942 104 N CB 0.661 39.038 38.487 -0.184 0.000 1.140 104 N HN 0.274 nan 8.380 nan 0.000 0.501 105 T N 1.405 116.036 114.554 0.128 0.000 2.881 105 T HA 0.362 4.712 4.350 -0.000 0.000 0.278 105 T C -1.734 172.888 174.700 -0.130 0.000 0.982 105 T CA -1.577 60.541 62.100 0.031 0.000 0.989 105 T CB 1.528 70.453 68.868 0.096 0.000 1.058 105 T HN 0.183 nan 8.240 nan 0.000 0.529 106 P HA -0.081 nan 4.420 nan 0.000 0.217 106 P C 1.656 178.671 177.300 -0.475 0.000 1.148 106 P CA 0.625 63.398 63.100 -0.544 0.000 0.828 106 P CB -0.158 30.777 31.700 -1.275 0.000 0.783 107 I N -1.006 119.239 120.570 -0.541 0.000 2.208 107 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 107 I C 2.046 177.803 176.117 -0.601 0.000 1.097 107 I CA 1.718 62.630 61.300 -0.646 0.000 1.363 107 I CB -1.975 35.410 38.000 -1.025 0.000 1.051 107 I HN 0.150 nan 8.210 nan 0.000 0.413 108 H N 0.371 119.247 119.070 -0.323 0.000 2.491 108 H HA -0.093 4.463 4.556 -0.000 0.000 0.290 108 H C 1.617 176.816 175.328 -0.215 0.000 1.050 108 H CA 1.151 57.054 56.048 -0.241 0.000 1.309 108 H CB -0.009 29.651 29.762 -0.171 0.000 1.392 108 H HN 0.314 nan 8.280 nan 0.000 0.554 109 D N 0.261 120.591 120.400 -0.117 0.000 2.323 109 D HA -0.006 4.634 4.640 -0.000 0.000 0.209 109 D C 0.360 176.570 176.300 -0.151 0.000 0.973 109 D CA 0.344 54.272 54.000 -0.120 0.000 0.874 109 D CB 0.161 40.885 40.800 -0.128 0.000 0.930 109 D HN 0.357 nan 8.370 nan 0.000 0.521 110 I N 2.054 122.513 120.570 -0.186 0.000 2.581 110 I HA -0.043 4.127 4.170 -0.000 0.000 0.285 110 I C 0.638 176.681 176.117 -0.122 0.000 1.129 110 I CA 0.192 61.398 61.300 -0.157 0.000 1.397 110 I CB 0.304 38.227 38.000 -0.129 0.000 1.399 110 I HN -0.416 nan 8.210 nan 0.000 0.537 111 K N 5.871 126.201 120.400 -0.116 0.000 2.349 111 K HA 0.387 4.707 4.320 -0.000 0.000 0.288 111 K C -0.798 175.830 176.600 0.047 0.000 1.058 111 K CA -0.376 55.902 56.287 -0.015 0.000 0.953 111 K CB 1.241 33.771 32.500 0.049 0.000 0.997 111 K HN 0.346 nan 8.250 nan 0.000 0.477 112 V N 4.365 124.298 119.914 0.032 0.000 2.384 112 V HA 0.176 4.296 4.120 -0.000 0.000 0.287 112 V C -0.275 175.797 176.094 -0.037 0.000 1.020 112 V CA -0.834 61.486 62.300 0.034 0.000 0.850 112 V CB 1.409 33.282 31.823 0.085 0.000 0.987 112 V HN 0.664 nan 8.190 nan 0.000 0.436 113 Q N 3.399 123.113 119.800 -0.142 0.000 2.333 113 Q HA 0.584 4.924 4.340 -0.000 0.000 0.267 113 Q C -1.070 174.531 176.000 -0.665 0.000 1.012 113 Q CA -0.547 55.010 55.803 -0.411 0.000 0.824 113 Q CB 2.849 31.276 28.738 -0.518 0.000 1.290 113 Q HN 0.564 nan 8.270 nan 0.000 0.449 114 V N 3.475 123.045 119.914 -0.574 0.000 2.472 114 V HA 0.486 4.606 4.120 -0.000 0.000 0.290 114 V C -0.808 174.905 176.094 -0.634 0.000 1.037 114 V CA -0.578 61.427 62.300 -0.491 0.000 0.908 114 V CB 0.653 32.362 31.823 -0.189 0.000 0.985 114 V HN 0.615 nan 8.190 nan 0.000 0.454 115 Y N 0.840 120.990 120.300 -0.250 0.000 2.499 115 Y HA 0.400 4.950 4.550 -0.000 0.000 0.347 115 Y C 0.216 176.064 175.900 -0.087 0.000 0.987 115 Y CA -1.032 56.929 58.100 -0.232 0.000 1.044 115 Y CB 1.684 39.827 38.460 -0.528 0.000 1.245 115 Y HN 0.527 nan 8.280 nan 0.000 0.461 116 D N 2.326 122.840 120.400 0.190 0.000 2.351 116 D HA 0.055 4.695 4.640 -0.000 0.000 0.251 116 D C 0.745 177.202 176.300 0.262 0.000 1.137 116 D CA 0.426 54.525 54.000 0.165 0.000 0.879 116 D CB 1.312 42.178 40.800 0.110 0.000 1.181 116 D HN 0.721 nan 8.370 nan 0.000 0.448 117 I N 3.223 123.934 120.570 0.235 0.000 2.394 117 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 117 I C 0.682 176.884 176.117 0.142 0.000 1.136 117 I CA 0.725 62.165 61.300 0.235 0.000 1.425 117 I CB 0.152 38.260 38.000 0.181 0.000 1.079 117 I HN 0.214 nan 8.210 nan 0.000 0.425 118 K N 1.116 121.581 120.400 0.108 0.000 2.451 118 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 118 K C 0.787 177.439 176.600 0.087 0.000 1.020 118 K CA 0.715 57.048 56.287 0.076 0.000 1.008 118 K CB 0.327 32.862 32.500 0.059 0.000 0.917 118 K HN 0.467 nan 8.250 nan 0.000 0.478 119 G N 1.486 110.324 108.800 0.063 0.000 2.307 119 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.210 119 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.210 119 G C 0.503 175.431 174.900 0.047 0.000 1.005 119 G CA -0.045 45.092 45.100 0.061 0.000 0.634 119 G HN 1.255 nan 8.290 nan 0.000 0.496 120 G N -1.517 107.310 108.800 0.045 0.000 2.728 120 G HA2 0.168 4.128 3.960 -0.000 0.000 0.294 120 G HA3 0.168 4.128 3.960 -0.000 0.000 0.294 120 G C -0.110 174.693 174.900 -0.163 0.000 1.342 120 G CA 0.161 45.242 45.100 -0.032 0.000 0.866 120 G HN 1.613 nan 8.290 nan 0.000 0.534 121 C N 1.388 120.508 119.300 -0.300 0.000 2.319 121 C HA 0.616 5.076 4.460 -0.000 0.000 0.323 121 C C 0.298 175.107 174.990 -0.301 0.000 1.277 121 C CA -1.249 57.375 59.018 -0.657 0.000 1.517 121 C CB 0.401 27.742 27.740 -0.664 0.000 2.206 121 C HN 0.678 nan 8.230 nan 0.000 0.486 122 N N 1.568 120.150 118.700 -0.197 0.000 2.530 122 N HA 0.411 5.151 4.740 -0.000 0.000 0.277 122 N C 0.589 176.070 175.510 -0.048 0.000 1.168 122 N CA -0.255 52.754 53.050 -0.069 0.000 0.979 122 N CB 1.365 39.835 38.487 -0.028 0.000 1.141 122 N HN 0.405 nan 8.380 nan 0.000 0.459 123 V N 1.251 121.147 119.914 -0.030 0.000 3.064 123 V HA 0.129 4.249 4.120 -0.000 0.000 0.215 123 V C 1.678 177.768 176.094 -0.008 0.000 1.167 123 V CA 1.586 63.876 62.300 -0.018 0.000 1.286 123 V CB -1.259 30.552 31.823 -0.020 0.000 1.103 123 V HN 0.886 nan 8.190 nan 0.000 0.510 124 E N 0.188 120.379 120.200 -0.015 0.000 3.357 124 E HA -0.398 3.952 4.350 -0.000 0.000 0.416 124 E C 0.557 177.152 176.600 -0.008 0.000 1.565 124 E CA 2.023 58.416 56.400 -0.011 0.000 1.422 124 E CB -1.920 27.776 29.700 -0.007 0.000 1.536 124 E HN 0.721 nan 8.360 nan 0.000 0.459 125 E N 1.181 121.382 120.200 0.001 0.000 2.461 125 E HA 0.348 4.698 4.350 -0.000 0.000 0.263 125 E C 1.262 177.873 176.600 0.018 0.000 1.143 125 E CA 0.913 57.319 56.400 0.011 0.000 0.994 125 E CB 0.149 29.856 29.700 0.012 0.000 0.973 125 E HN 1.620 nan 8.360 nan 0.000 0.457 126 G N 0.596 109.412 108.800 0.028 0.000 2.550 126 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.277 126 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.277 126 G C -0.861 174.050 174.900 0.018 0.000 1.190 126 G CA 0.183 45.304 45.100 0.034 0.000 0.971 126 G HN 0.475 nan 8.290 nan 0.000 0.559 127 L N 0.362 121.593 121.223 0.012 0.000 2.386 127 L HA 0.781 5.121 4.340 -0.000 0.000 0.271 127 L C -0.015 176.837 176.870 -0.031 0.000 0.993 127 L CA -0.048 54.787 54.840 -0.008 0.000 0.819 127 L CB 2.351 44.403 42.059 -0.012 0.000 1.294 127 L HN 0.824 nan 8.230 nan 0.000 0.414 128 T N 6.108 120.631 114.554 -0.051 0.000 2.809 128 T HA 0.617 4.967 4.350 -0.000 0.000 0.284 128 T C -0.669 173.932 174.700 -0.165 0.000 0.992 128 T CA -0.269 61.762 62.100 -0.115 0.000 0.957 128 T CB 0.962 69.760 68.868 -0.117 0.000 0.942 128 T HN 0.272 nan 8.240 nan 0.000 0.439 129 I N 3.723 124.146 120.570 -0.246 0.000 2.410 129 I HA 0.405 4.575 4.170 -0.000 0.000 0.286 129 I C -0.673 175.267 176.117 -0.294 0.000 1.009 129 I CA -1.402 59.783 61.300 -0.191 0.000 1.111 129 I CB 1.021 38.919 38.000 -0.170 0.000 1.262 129 I HN 0.591 nan 8.210 nan 0.000 0.443 130 F N 5.994 125.942 119.950 -0.003 0.000 2.424 130 F HA 0.306 4.833 4.527 -0.000 0.000 0.356 130 F C 0.700 176.492 175.800 -0.012 0.000 1.110 130 F CA -0.411 57.591 58.000 0.003 0.000 1.161 130 F CB 0.618 39.654 39.000 0.059 0.000 1.115 130 F HN 0.165 nan 8.300 nan 0.000 0.507 131 L N 5.896 127.129 121.223 0.017 0.000 2.356 131 L HA 0.295 4.635 4.340 -0.000 0.000 0.282 131 L C -0.316 176.584 176.870 0.049 0.000 1.132 131 L CA -0.745 54.068 54.840 -0.045 0.000 0.923 131 L CB -0.354 41.506 42.059 -0.331 0.000 1.278 131 L HN 0.402 nan 8.230 nan 0.000 0.436 132 V N 0.403 120.379 119.914 0.103 0.000 2.394 132 V HA 0.552 4.671 4.120 -0.000 0.000 0.282 132 V C -0.088 176.030 176.094 0.041 0.000 1.031 132 V CA -0.727 61.606 62.300 0.055 0.000 0.881 132 V CB 1.394 33.209 31.823 -0.014 0.000 0.982 132 V HN 0.735 nan 8.190 nan 0.000 0.451 133 N N 3.137 121.859 118.700 0.036 0.000 2.604 133 N HA 0.467 5.207 4.740 -0.000 0.000 0.297 133 N C -0.618 174.901 175.510 0.014 0.000 1.266 133 N CA -0.867 52.203 53.050 0.034 0.000 0.961 133 N CB 1.068 39.583 38.487 0.047 0.000 1.166 133 N HN 0.717 nan 8.380 nan 0.000 0.601 134 N N -0.348 118.363 118.700 0.018 0.000 2.751 134 N HA 0.255 4.995 4.740 -0.000 0.000 0.238 134 N C -3.054 172.467 175.510 0.017 0.000 1.351 134 N CA -1.027 52.029 53.050 0.009 0.000 0.751 134 N CB 0.946 39.432 38.487 -0.002 0.000 1.342 134 N HN 0.427 nan 8.380 nan 0.000 0.540 135 P HA 0.158 nan 4.420 nan 0.000 0.261 135 P C 0.926 178.237 177.300 0.019 0.000 1.183 135 P CA 1.067 64.182 63.100 0.024 0.000 0.761 135 P CB 0.640 32.356 31.700 0.026 0.000 0.785 136 G N 1.554 110.366 108.800 0.021 0.000 4.686 136 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.235 136 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.235 136 G C 0.424 175.334 174.900 0.016 0.000 1.589 136 G CA 0.163 45.273 45.100 0.017 0.000 1.172 136 G HN 0.786 nan 8.290 nan 0.000 0.660 137 K N 1.615 122.022 120.400 0.012 0.000 2.504 137 K HA 0.525 4.845 4.320 -0.000 0.000 0.278 137 K C 1.530 178.139 176.600 0.016 0.000 1.025 137 K CA 1.981 58.275 56.287 0.011 0.000 1.093 137 K CB -1.106 31.397 32.500 0.005 0.000 0.873 137 K HN 2.057 nan 8.250 nan 0.000 0.483 138 E N 2.138 122.348 120.200 0.016 0.000 2.045 138 E HA -0.224 4.126 4.350 -0.000 0.000 0.212 138 E C 0.894 177.510 176.600 0.027 0.000 1.039 138 E CA 1.971 58.383 56.400 0.021 0.000 0.860 138 E CB -0.353 29.358 29.700 0.018 0.000 0.776 138 E HN 0.819 nan 8.360 nan 0.000 0.467 139 N N 0.196 118.912 118.700 0.027 0.000 2.813 139 N HA 0.381 5.121 4.740 -0.000 0.000 0.282 139 N C -0.175 175.352 175.510 0.029 0.000 1.748 139 N CA 0.056 53.128 53.050 0.036 0.000 0.860 139 N CB 1.244 39.757 38.487 0.044 0.000 1.204 139 N HN 0.490 nan 8.380 nan 0.000 0.490 140 G N 1.930 110.742 108.800 0.020 0.000 2.554 140 G HA2 0.098 4.058 3.960 -0.000 0.000 0.238 140 G HA3 0.098 4.058 3.960 -0.000 0.000 0.238 140 G C -2.221 172.678 174.900 -0.001 0.000 1.259 140 G CA -0.466 44.638 45.100 0.006 0.000 0.843 140 G HN 0.126 nan 8.290 nan 0.000 0.582 141 P HA 0.127 nan 4.420 nan 0.000 0.270 141 P C 0.360 177.623 177.300 -0.061 0.000 1.223 141 P CA -0.163 62.918 63.100 -0.030 0.000 0.785 141 P CB 0.991 32.667 31.700 -0.040 0.000 0.923 142 V N -1.857 117.997 119.914 -0.099 0.000 2.498 142 V HA 0.645 4.765 4.120 -0.000 0.000 0.279 142 V C -0.113 175.907 176.094 -0.124 0.000 1.048 142 V CA -0.479 61.712 62.300 -0.182 0.000 0.967 142 V CB -0.269 31.288 31.823 -0.445 0.000 0.988 142 V HN 0.688 nan 8.190 nan 0.000 0.473 143 K N 5.673 126.007 120.400 -0.110 0.000 2.450 143 K HA 0.729 5.049 4.320 -0.000 0.000 0.257 143 K C -0.800 175.733 176.600 -0.112 0.000 0.953 143 K CA -0.563 55.666 56.287 -0.096 0.000 0.844 143 K CB 1.379 33.840 32.500 -0.064 0.000 1.103 143 K HN 0.880 nan 8.250 nan 0.000 0.429 144 I N 3.449 123.924 120.570 -0.158 0.000 2.294 144 I HA 0.024 4.194 4.170 -0.000 0.000 0.295 144 I C 1.829 177.866 176.117 -0.133 0.000 1.098 144 I CA -0.138 61.031 61.300 -0.218 0.000 1.277 144 I CB 1.323 39.055 38.000 -0.445 0.000 1.434 144 I HN 0.880 nan 8.210 nan 0.000 0.498 145 S N 2.707 118.369 115.700 -0.063 0.000 2.368 145 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 145 S C 1.133 175.730 174.600 -0.005 0.000 1.029 145 S CA 0.156 58.343 58.200 -0.022 0.000 0.988 145 S CB -0.148 63.058 63.200 0.010 0.000 0.838 145 S HN 0.529 nan 8.310 nan 0.000 0.462 146 S N 2.608 118.325 115.700 0.029 0.000 2.558 146 S HA 0.431 4.901 4.470 -0.000 0.000 0.291 146 S C 0.325 174.939 174.600 0.025 0.000 1.306 146 S CA 0.173 58.412 58.200 0.065 0.000 1.056 146 S CB 0.288 63.596 63.200 0.179 0.000 0.836 146 S HN 0.864 nan 8.310 nan 0.000 0.504 147 K N 2.272 122.683 120.400 0.018 0.000 2.379 147 K HA 0.407 4.727 4.320 -0.000 0.000 0.284 147 K C -0.513 176.081 176.600 -0.011 0.000 1.044 147 K CA -0.336 55.950 56.287 -0.001 0.000 0.974 147 K CB 0.131 32.631 32.500 0.001 0.000 0.962 147 K HN 0.505 nan 8.250 nan 0.000 0.474 148 V N 3.833 123.741 119.914 -0.010 0.000 2.350 148 V HA 0.165 4.285 4.120 -0.000 0.000 0.285 148 V C -0.159 175.922 176.094 -0.021 0.000 1.014 148 V CA -1.095 61.199 62.300 -0.010 0.000 0.831 148 V CB 1.414 33.254 31.823 0.028 0.000 1.000 148 V HN 0.912 nan 8.190 nan 0.000 0.433 149 N N 4.096 122.773 118.700 -0.040 0.000 2.906 149 N HA 0.101 4.841 4.740 -0.000 0.000 0.282 149 N C -0.316 175.182 175.510 -0.020 0.000 1.293 149 N CA 0.310 53.343 53.050 -0.028 0.000 1.059 149 N CB -0.094 38.372 38.487 -0.034 0.000 1.388 149 N HN 0.700 nan 8.380 nan 0.000 0.533 150 D N -0.694 119.699 120.400 -0.011 0.000 2.966 150 D HA 0.176 4.816 4.640 -0.000 0.000 0.222 150 D C 0.690 176.992 176.300 0.003 0.000 1.292 150 D CA -0.261 53.736 54.000 -0.004 0.000 0.907 150 D CB 1.310 42.106 40.800 -0.006 0.000 1.621 150 D HN 0.104 nan 8.370 nan 0.000 0.557 151 K N 2.624 123.028 120.400 0.006 0.000 2.026 151 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 151 K C 1.757 178.369 176.600 0.021 0.000 1.048 151 K CA 1.364 57.657 56.287 0.010 0.000 0.929 151 K CB -0.642 31.863 32.500 0.009 0.000 0.713 151 K HN 0.510 nan 8.250 nan 0.000 0.439 152 Q N -0.301 119.515 119.800 0.028 0.000 2.050 152 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 152 Q C 2.535 178.572 176.000 0.062 0.000 0.980 152 Q CA 1.850 57.682 55.803 0.049 0.000 0.840 152 Q CB -0.793 27.976 28.738 0.052 0.000 0.898 152 Q HN 0.558 nan 8.270 nan 0.000 0.424 153 V N -0.102 119.827 119.914 0.026 0.000 2.720 153 V HA -0.181 3.939 4.120 -0.000 0.000 0.256 153 V C 2.268 178.395 176.094 0.056 0.000 1.082 153 V CA 2.380 64.689 62.300 0.014 0.000 1.101 153 V CB -0.395 31.421 31.823 -0.012 0.000 0.693 153 V HN 0.143 nan 8.190 nan 0.000 0.479 154 S N -0.417 115.306 115.700 0.039 0.000 2.421 154 S HA 0.103 4.573 4.470 -0.000 0.000 0.224 154 S C 2.329 176.942 174.600 0.021 0.000 1.035 154 S CA 1.176 59.386 58.200 0.017 0.000 0.953 154 S CB 0.064 63.263 63.200 -0.001 0.000 0.810 154 S HN 0.932 nan 8.310 nan 0.000 0.497 155 E N 0.713 120.936 120.200 0.039 0.000 2.204 155 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 155 E C 1.514 178.129 176.600 0.025 0.000 0.990 155 E CA 1.027 57.441 56.400 0.023 0.000 0.821 155 E CB -0.882 28.836 29.700 0.029 0.000 0.750 155 E HN 0.658 nan 8.360 nan 0.000 0.477 156 F N 0.170 120.071 119.950 -0.081 0.000 2.118 156 F HA 0.156 4.683 4.527 -0.000 0.000 0.293 156 F C 1.915 177.607 175.800 -0.179 0.000 1.102 156 F CA 0.988 58.915 58.000 -0.122 0.000 1.247 156 F CB 0.226 39.153 39.000 -0.122 0.000 1.017 156 F HN 0.097 nan 8.300 nan 0.000 0.475 157 L N 1.050 122.347 121.223 0.124 0.000 2.693 157 L HA 0.076 4.416 4.340 -0.000 0.000 0.242 157 L C 1.026 177.829 176.870 -0.111 0.000 1.157 157 L CA -0.133 54.688 54.840 -0.032 0.000 0.929 157 L CB -1.751 40.245 42.059 -0.106 0.000 1.103 157 L HN 0.030 nan 8.230 nan 0.000 0.430 158 K N 0.208 120.543 120.400 -0.108 0.000 2.469 158 K HA -0.058 4.262 4.320 -0.000 0.000 0.274 158 K C 0.850 177.378 176.600 -0.120 0.000 0.983 158 K CA 0.255 56.479 56.287 -0.106 0.000 0.974 158 K CB 0.078 32.518 32.500 -0.100 0.000 0.913 158 K HN 0.022 nan 8.250 nan 0.000 0.493 159 D N 1.470 121.812 120.400 -0.098 0.000 2.133 159 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 159 D C 2.450 178.690 176.300 -0.100 0.000 0.997 159 D CA 2.072 56.017 54.000 -0.092 0.000 0.840 159 D CB -0.333 40.423 40.800 -0.073 0.000 0.947 159 D HN 0.875 nan 8.370 nan 0.000 0.452 160 E N 1.623 121.761 120.200 -0.103 0.000 2.065 160 E HA -0.259 4.090 4.350 -0.000 0.000 0.201 160 E C 1.844 178.357 176.600 -0.144 0.000 1.016 160 E CA 1.658 57.992 56.400 -0.111 0.000 0.818 160 E CB -0.923 28.715 29.700 -0.103 0.000 0.749 160 E HN 0.279 nan 8.360 nan 0.000 0.453 161 N N -0.531 118.059 118.700 -0.184 0.000 2.270 161 N HA -0.032 4.708 4.740 -0.000 0.000 0.181 161 N C 1.682 177.088 175.510 -0.173 0.000 1.016 161 N CA 1.403 54.306 53.050 -0.245 0.000 0.870 161 N CB -0.003 38.233 38.487 -0.420 0.000 0.979 161 N HN 0.304 nan 8.380 nan 0.000 0.431 162 M N 1.025 120.559 119.600 -0.109 0.000 2.541 162 M HA 0.046 4.526 4.480 -0.000 0.000 0.252 162 M C 2.125 178.418 176.300 -0.013 0.000 1.125 162 M CA 0.397 55.711 55.300 0.024 0.000 1.091 162 M CB -1.030 31.552 32.600 -0.031 0.000 1.420 162 M HN 0.252 nan 8.290 nan 0.000 0.486 163 E N 2.106 122.246 120.200 -0.099 0.000 2.118 163 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 163 E C 1.793 178.301 176.600 -0.154 0.000 0.992 163 E CA 1.992 58.328 56.400 -0.107 0.000 0.804 163 E CB -1.048 28.590 29.700 -0.104 0.000 0.741 163 E HN 0.782 nan 8.360 nan 0.000 0.458 164 K N -1.070 119.148 120.400 -0.303 0.000 2.362 164 K HA 0.065 4.385 4.320 -0.000 0.000 0.200 164 K C -0.048 176.270 176.600 -0.468 0.000 1.046 164 K CA 0.540 56.565 56.287 -0.437 0.000 0.952 164 K CB -0.274 31.877 32.500 -0.582 0.000 0.753 164 K HN 0.384 nan 8.250 nan 0.000 0.466 165 F N 2.310 122.295 119.950 0.060 0.000 2.422 165 F HA 0.259 4.786 4.527 -0.000 0.000 0.333 165 F C 0.345 176.157 175.800 0.020 0.000 1.095 165 F CA -1.357 56.715 58.000 0.121 0.000 1.038 165 F CB 1.056 40.218 39.000 0.271 0.000 1.156 165 F HN 0.096 nan 8.300 nan 0.000 0.483 166 N N -0.625 118.234 118.700 0.265 0.000 2.592 166 N HA 0.512 5.252 4.740 -0.000 0.000 0.292 166 N C -0.384 175.212 175.510 0.143 0.000 1.260 166 N CA -0.803 52.324 53.050 0.129 0.000 0.910 166 N CB 1.430 39.980 38.487 0.104 0.000 1.257 166 N HN 0.385 nan 8.380 nan 0.000 0.569 167 V N -5.728 114.240 119.914 0.089 0.000 3.271 167 V HA 0.489 4.609 4.120 -0.000 0.000 0.327 167 V C 0.701 176.868 176.094 0.123 0.000 1.389 167 V CA -0.276 62.085 62.300 0.101 0.000 1.156 167 V CB -1.358 30.485 31.823 0.034 0.000 1.103 167 V HN 0.845 nan 8.190 nan 0.000 0.453 168 K N 0.952 121.426 120.400 0.123 0.000 2.504 168 K HA 0.221 4.541 4.320 -0.000 0.000 0.278 168 K C 0.018 176.677 176.600 0.098 0.000 1.025 168 K CA 0.385 56.730 56.287 0.096 0.000 1.093 168 K CB -0.555 31.998 32.500 0.089 0.000 0.873 168 K HN 0.724 nan 8.250 nan 0.000 0.483 169 L N 2.924 124.195 121.223 0.080 0.000 2.737 169 L HA 0.217 4.557 4.340 -0.000 0.000 0.279 169 L C 1.601 178.510 176.870 0.065 0.000 1.200 169 L CA 2.434 57.319 54.840 0.075 0.000 0.952 169 L CB -0.380 41.719 42.059 0.067 0.000 1.240 169 L HN 1.289 nan 8.230 nan 0.000 0.486 170 G N 1.673 110.508 108.800 0.058 0.000 2.234 170 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.235 170 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.235 170 G C 0.521 175.423 174.900 0.004 0.000 0.997 170 G CA 0.142 45.259 45.100 0.029 0.000 0.623 170 G HN 0.798 nan 8.290 nan 0.000 0.514 171 T N 1.324 115.898 114.554 0.034 0.000 2.906 171 T HA 0.481 4.831 4.350 -0.000 0.000 0.320 171 T C 0.562 175.175 174.700 -0.145 0.000 1.088 171 T CA 1.096 63.199 62.100 0.004 0.000 1.120 171 T CB 1.384 70.326 68.868 0.122 0.000 1.000 171 T HN 1.672 nan 8.240 nan 0.000 0.550 172 S N 0.875 116.394 115.700 -0.302 0.000 2.579 172 S HA 0.799 5.269 4.470 -0.000 0.000 0.272 172 S C -1.499 172.674 174.600 -0.711 0.000 1.141 172 S CA -1.080 56.762 58.200 -0.598 0.000 0.843 172 S CB 2.308 65.267 63.200 -0.401 0.000 1.122 172 S HN 0.554 nan 8.310 nan 0.000 0.468 173 K N 0.293 120.056 120.400 -1.062 0.000 2.536 173 K HA 0.622 4.942 4.320 -0.000 0.000 0.269 173 K C -2.098 173.834 176.600 -1.113 0.000 0.965 173 K CA -0.460 55.269 56.287 -0.931 0.000 0.860 173 K CB 1.734 33.592 32.500 -1.071 0.000 1.423 173 K HN 0.842 nan 8.250 nan 0.000 0.438 174 H N 0.706 119.323 119.070 -0.756 0.000 2.538 174 H HA 0.586 5.142 4.556 -0.000 0.000 0.353 174 H C -1.172 173.836 175.328 -0.534 0.000 1.109 174 H CA -0.419 55.276 56.048 -0.588 0.000 1.192 174 H CB 0.828 30.425 29.762 -0.274 0.000 1.555 174 H HN 0.212 nan 8.280 nan 0.000 0.518 175 F N 1.698 121.684 119.950 0.059 0.000 2.563 175 F HA 0.336 4.863 4.527 -0.000 0.000 0.316 175 F C -0.788 174.990 175.800 -0.037 0.000 1.076 175 F CA -1.164 56.843 58.000 0.012 0.000 0.921 175 F CB 1.179 40.082 39.000 -0.161 0.000 1.209 175 F HN 0.443 nan 8.300 nan 0.000 0.462 176 Y N 4.928 125.235 120.300 0.013 0.000 2.391 176 Y HA 0.763 5.313 4.550 -0.000 0.000 0.341 176 Y C -0.906 174.854 175.900 -0.233 0.000 0.965 176 Y CA -1.193 56.829 58.100 -0.129 0.000 1.067 176 Y CB 1.585 39.993 38.460 -0.087 0.000 1.199 176 Y HN 0.668 nan 8.280 nan 0.000 0.450 177 M N 4.214 123.288 119.600 -0.877 0.000 2.643 177 M HA 0.482 4.962 4.480 -0.000 0.000 0.276 177 M C -2.334 173.488 176.300 -0.797 0.000 1.200 177 M CA -0.686 54.209 55.300 -0.675 0.000 0.863 177 M CB 2.026 34.320 32.600 -0.510 0.000 1.711 177 M HN 0.484 nan 8.290 nan 0.000 0.492 178 F N 3.184 122.971 119.950 -0.272 0.000 2.411 178 F HA 0.357 4.884 4.527 -0.000 0.000 0.350 178 F C 0.937 176.666 175.800 -0.118 0.000 1.114 178 F CA -0.009 57.880 58.000 -0.185 0.000 1.135 178 F CB 0.774 39.716 39.000 -0.097 0.000 1.120 178 F HN 0.777 nan 8.300 nan 0.000 0.495 179 N N 1.253 119.989 118.700 0.060 0.000 2.327 179 N HA -0.008 4.732 4.740 -0.000 0.000 0.285 179 N C 0.537 176.079 175.510 0.053 0.000 1.299 179 N CA 0.003 53.069 53.050 0.028 0.000 0.944 179 N CB 0.102 38.586 38.487 -0.005 0.000 1.067 179 N HN 0.424 nan 8.380 nan 0.000 0.514 180 D N -1.406 119.011 120.400 0.028 0.000 2.277 180 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 180 D C 0.364 176.675 176.300 0.018 0.000 0.962 180 D CA 0.583 54.596 54.000 0.021 0.000 0.865 180 D CB -0.358 40.448 40.800 0.010 0.000 0.939 180 D HN 0.453 nan 8.370 nan 0.000 0.510 181 N N 0.902 119.616 118.700 0.024 0.000 2.485 181 N HA -0.065 4.675 4.740 -0.000 0.000 0.199 181 N C 0.226 175.751 175.510 0.026 0.000 1.236 181 N CA 0.451 53.514 53.050 0.022 0.000 0.852 181 N CB -0.058 38.444 38.487 0.025 0.000 1.018 181 N HN 0.162 nan 8.380 nan 0.000 0.457 182 K N 0.138 120.553 120.400 0.025 0.000 3.490 182 K HA -0.230 4.090 4.320 -0.000 0.000 0.273 182 K C -0.082 176.559 176.600 0.068 0.000 0.916 182 K CA 1.241 57.521 56.287 -0.011 0.000 0.718 182 K CB -2.389 30.066 32.500 -0.075 0.000 1.477 182 K HN 0.362 nan 8.250 nan 0.000 0.452 183 N N -0.810 118.028 118.700 0.229 0.000 3.178 183 N HA 0.702 5.442 4.740 -0.000 0.000 0.352 183 N C -0.182 175.660 175.510 0.552 0.000 1.423 183 N CA 0.063 53.299 53.050 0.311 0.000 0.698 183 N CB 1.612 40.170 38.487 0.120 0.000 1.400 183 N HN 1.053 nan 8.380 nan 0.000 0.586 184 S N -0.379 115.350 115.700 0.048 0.000 2.572 184 S HA 0.693 5.163 4.470 -0.000 0.000 0.274 184 S C -0.740 173.690 174.600 -0.282 0.000 1.150 184 S CA -0.734 57.192 58.200 -0.457 0.000 0.944 184 S CB 0.540 63.460 63.200 -0.467 0.000 1.071 184 S HN 0.442 nan 8.310 nan 0.000 0.479 185 V N -0.521 119.164 119.914 -0.382 0.000 3.130 185 V HA 1.051 5.171 4.120 -0.000 0.000 0.310 185 V C -0.224 175.752 176.094 -0.195 0.000 1.158 185 V CA -0.908 61.272 62.300 -0.200 0.000 1.029 185 V CB 1.227 32.969 31.823 -0.136 0.000 1.057 185 V HN 1.547 nan 8.190 nan 0.000 0.436 186 A N 1.809 124.585 122.820 -0.073 0.000 2.330 186 A HA 0.957 5.277 4.320 -0.000 0.000 0.327 186 A C -0.765 176.814 177.584 -0.008 0.000 1.155 186 A CA -0.676 51.350 52.037 -0.019 0.000 0.803 186 A CB 1.605 20.629 19.000 0.041 0.000 1.208 186 A HN 1.479 nan 8.150 nan 0.000 0.477 187 V N 0.778 120.703 119.914 0.019 0.000 3.049 187 V HA 0.909 5.029 4.120 -0.000 0.000 0.309 187 V C 0.515 176.612 176.094 0.006 0.000 1.148 187 V CA 0.324 62.678 62.300 0.090 0.000 0.990 187 V CB 2.273 34.217 31.823 0.202 0.000 1.039 187 V HN 1.636 nan 8.190 nan 0.000 0.430 188 G N 1.323 110.107 108.800 -0.026 0.000 2.570 188 G HA2 0.666 4.626 3.960 -0.000 0.000 0.310 188 G HA3 0.666 4.626 3.960 -0.000 0.000 0.310 188 G C -1.939 172.976 174.900 0.026 0.000 1.266 188 G CA -0.055 44.832 45.100 -0.355 0.000 0.825 188 G HN 1.274 nan 8.290 nan 0.000 0.483 189 Y N -1.692 118.466 120.300 -0.236 0.000 2.588 189 Y HA 0.802 5.352 4.550 -0.000 0.000 0.343 189 Y C -1.250 174.558 175.900 -0.152 0.000 1.065 189 Y CA -1.552 56.508 58.100 -0.066 0.000 1.038 189 Y CB 1.822 40.309 38.460 0.045 0.000 1.297 189 Y HN 0.470 nan 8.280 nan 0.000 0.467 190 V N 2.618 122.557 119.914 0.040 0.000 2.409 190 V HA 0.617 4.737 4.120 -0.000 0.000 0.291 190 V C 0.516 176.762 176.094 0.254 0.000 1.020 190 V CA -0.495 61.800 62.300 -0.009 0.000 0.848 190 V CB 1.266 33.058 31.823 -0.051 0.000 0.990 190 V HN 1.115 nan 8.190 nan 0.000 0.430 191 G N 2.624 111.611 108.800 0.310 0.000 2.343 191 G HA2 0.215 4.175 3.960 -0.000 0.000 0.254 191 G HA3 0.215 4.175 3.960 -0.000 0.000 0.254 191 G C 0.558 175.540 174.900 0.136 0.000 1.277 191 G CA -0.126 45.134 45.100 0.267 0.000 0.909 191 G HN 0.900 nan 8.290 nan 0.000 0.502 192 C N 2.276 121.639 119.300 0.105 0.000 2.884 192 C HA 0.656 5.116 4.460 -0.000 0.000 0.287 192 C C 1.633 176.667 174.990 0.074 0.000 1.310 192 C CA 0.171 59.238 59.018 0.080 0.000 1.725 192 C CB -1.515 26.265 27.740 0.067 0.000 2.060 192 C HN 1.399 nan 8.230 nan 0.000 0.618 193 G N 1.113 109.957 108.800 0.073 0.000 2.508 193 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 193 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 193 G C 0.432 175.363 174.900 0.052 0.000 1.287 193 G CA 0.131 45.269 45.100 0.063 0.000 0.916 193 G HN 0.203 nan 8.290 nan 0.000 0.574 194 S N -0.884 114.844 115.700 0.047 0.000 2.603 194 S HA 0.417 4.887 4.470 -0.000 0.000 0.232 194 S C 0.279 174.903 174.600 0.039 0.000 1.016 194 S CA 0.728 58.952 58.200 0.039 0.000 0.976 194 S CB 0.675 63.896 63.200 0.035 0.000 0.921 194 S HN 1.135 nan 8.310 nan 0.000 0.516 195 V N 2.283 122.225 119.914 0.046 0.000 2.334 195 V HA 0.514 4.634 4.120 -0.000 0.000 0.281 195 V C 1.109 177.234 176.094 0.052 0.000 1.016 195 V CA -0.581 61.747 62.300 0.046 0.000 0.832 195 V CB 0.714 32.566 31.823 0.049 0.000 0.999 195 V HN 0.275 nan 8.190 nan 0.000 0.439 196 A N 2.724 125.572 122.820 0.048 0.000 2.076 196 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 196 A C 1.295 178.916 177.584 0.062 0.000 1.160 196 A CA 1.668 53.736 52.037 0.052 0.000 0.653 196 A CB -0.560 18.467 19.000 0.045 0.000 0.801 196 A HN 1.025 nan 8.150 nan 0.000 0.455 197 D N -0.661 119.775 120.400 0.060 0.000 2.514 197 D HA 0.578 5.218 4.640 -0.000 0.000 0.267 197 D C -0.118 176.225 176.300 0.072 0.000 1.165 197 D CA 0.194 54.234 54.000 0.067 0.000 0.958 197 D CB -0.459 40.375 40.800 0.057 0.000 0.992 197 D HN 0.954 nan 8.370 nan 0.000 0.506 198 L N 1.300 122.576 121.223 0.087 0.000 2.525 198 L HA 0.589 4.929 4.340 -0.000 0.000 0.278 198 L C 1.415 178.338 176.870 0.089 0.000 1.218 198 L CA 0.057 54.953 54.840 0.093 0.000 0.878 198 L CB -0.262 41.865 42.059 0.114 0.000 1.127 198 L HN 0.845 nan 8.230 nan 0.000 0.492 199 S N 0.979 116.726 115.700 0.079 0.000 2.655 199 S HA 0.230 4.700 4.470 -0.000 0.000 0.265 199 S C 1.018 175.648 174.600 0.050 0.000 1.240 199 S CA 0.462 58.697 58.200 0.057 0.000 0.986 199 S CB 0.780 64.015 63.200 0.059 0.000 0.985 199 S HN 1.032 nan 8.310 nan 0.000 0.562 200 E N 1.123 121.306 120.200 -0.029 0.000 2.013 200 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 200 E C 2.094 178.732 176.600 0.063 0.000 1.018 200 E CA 1.570 57.881 56.400 -0.149 0.000 0.834 200 E CB -0.827 28.691 29.700 -0.304 0.000 0.770 200 E HN 0.838 nan 8.360 nan 0.000 0.459 201 A N 0.685 123.559 122.820 0.089 0.000 2.076 201 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 201 A C 1.725 179.399 177.584 0.149 0.000 1.160 201 A CA 1.870 53.998 52.037 0.151 0.000 0.653 201 A CB -0.474 18.607 19.000 0.135 0.000 0.801 201 A HN 0.359 nan 8.150 nan 0.000 0.455 202 D N -1.223 119.255 120.400 0.131 0.000 2.123 202 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 202 D C 1.814 178.206 176.300 0.154 0.000 0.976 202 D CA 1.401 55.475 54.000 0.123 0.000 0.831 202 D CB -0.277 40.586 40.800 0.104 0.000 0.974 202 D HN 0.353 nan 8.370 nan 0.000 0.469 203 M N 0.935 120.662 119.600 0.211 0.000 2.108 203 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 203 M C 1.780 178.226 176.300 0.243 0.000 1.066 203 M CA 1.624 57.093 55.300 0.281 0.000 1.107 203 M CB -0.242 32.611 32.600 0.422 0.000 1.356 203 M HN -0.193 nan 8.290 nan 0.000 0.406 204 K N -0.571 119.997 120.400 0.279 0.000 2.059 204 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 204 K C 2.050 178.700 176.600 0.084 0.000 1.050 204 K CA 1.977 58.359 56.287 0.160 0.000 0.927 204 K CB -0.131 32.497 32.500 0.214 0.000 0.714 204 K HN 0.393 nan 8.250 nan 0.000 0.447 205 R N -0.133 120.426 120.500 0.098 0.000 2.152 205 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 205 R C 2.232 178.560 176.300 0.046 0.000 1.117 205 R CA 1.085 57.224 56.100 0.065 0.000 0.981 205 R CB -0.160 30.182 30.300 0.070 0.000 0.870 205 R HN 0.075 nan 8.270 nan 0.000 0.451 206 V N 0.296 120.252 119.914 0.070 0.000 2.270 206 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 206 V C 2.325 178.424 176.094 0.009 0.000 1.043 206 V CA 1.513 63.849 62.300 0.060 0.000 1.014 206 V CB -0.265 31.629 31.823 0.118 0.000 0.645 206 V HN 0.095 nan 8.190 nan 0.000 0.447 207 V N -0.189 119.708 119.914 -0.029 0.000 2.255 207 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 207 V C 2.465 178.463 176.094 -0.159 0.000 1.051 207 V CA 1.715 63.895 62.300 -0.199 0.000 1.018 207 V CB -0.630 30.987 31.823 -0.343 0.000 0.641 207 V HN 0.370 nan 8.190 nan 0.000 0.445 208 L N -0.048 121.124 121.223 -0.085 0.000 2.051 208 L HA -0.199 4.141 4.340 -0.000 0.000 0.214 208 L C 2.596 179.428 176.870 -0.063 0.000 1.076 208 L CA 2.233 57.040 54.840 -0.055 0.000 0.758 208 L CB -1.657 40.398 42.059 -0.007 0.000 0.890 208 L HN 0.373 nan 8.230 nan 0.000 0.433 209 S N -0.546 115.119 115.700 -0.060 0.000 2.382 209 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 209 S C 2.039 176.568 174.600 -0.118 0.000 1.027 209 S CA 0.737 58.892 58.200 -0.075 0.000 0.991 209 S CB -0.111 63.045 63.200 -0.073 0.000 0.823 209 S HN 0.333 nan 8.310 nan 0.000 0.469 210 L N 1.078 122.216 121.223 -0.142 0.000 2.083 210 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 210 L C 2.105 178.827 176.870 -0.247 0.000 1.083 210 L CA 1.018 55.745 54.840 -0.190 0.000 0.752 210 L CB -0.331 41.611 42.059 -0.196 0.000 0.899 210 L HN 0.226 nan 8.230 nan 0.000 0.433 211 V N -1.057 118.701 119.914 -0.259 0.000 2.667 211 V HA -0.225 3.895 4.120 -0.000 0.000 0.252 211 V C 2.445 178.365 176.094 -0.290 0.000 1.065 211 V CA 1.897 63.988 62.300 -0.348 0.000 1.083 211 V CB -0.476 31.191 31.823 -0.261 0.000 0.692 211 V HN 0.465 nan 8.190 nan 0.000 0.468 212 T N 0.065 114.547 114.554 -0.120 0.000 2.746 212 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 212 T C 1.851 176.538 174.700 -0.021 0.000 1.039 212 T CA 1.692 63.781 62.100 -0.020 0.000 1.142 212 T CB -0.264 68.599 68.868 -0.009 0.000 0.866 212 T HN 0.344 nan 8.240 nan 0.000 0.444 213 M N 0.216 119.781 119.600 -0.059 0.000 2.319 213 M HA 0.106 4.586 4.480 -0.000 0.000 0.265 213 M C 1.926 178.203 176.300 -0.039 0.000 1.068 213 M CA 1.129 56.435 55.300 0.010 0.000 1.118 213 M CB -0.301 32.274 32.600 -0.042 0.000 1.395 213 M HN 0.191 nan 8.290 nan 0.000 0.435 214 L N -1.353 119.773 121.223 -0.162 0.000 2.240 214 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 214 L C 2.248 179.094 176.870 -0.040 0.000 1.106 214 L CA 0.595 55.324 54.840 -0.184 0.000 0.793 214 L CB -0.599 41.169 42.059 -0.484 0.000 0.927 214 L HN 0.333 nan 8.230 nan 0.000 0.446 215 H N -0.320 118.751 119.070 0.002 0.000 2.512 215 H HA -0.029 4.527 4.556 -0.000 0.000 0.279 215 H C 2.081 177.383 175.328 -0.042 0.000 0.999 215 H CA 1.074 57.112 56.048 -0.016 0.000 1.283 215 H CB -0.272 29.478 29.762 -0.021 0.000 1.421 215 H HN 0.464 nan 8.280 nan 0.000 0.554 216 D N 0.378 120.820 120.400 0.070 0.000 2.084 216 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 216 D C 1.255 177.541 176.300 -0.023 0.000 0.985 216 D CA 1.340 55.339 54.000 -0.002 0.000 0.826 216 D CB -0.741 40.027 40.800 -0.054 0.000 0.978 216 D HN 0.603 nan 8.370 nan 0.000 0.456 217 N N -1.263 117.426 118.700 -0.018 0.000 2.319 217 N HA 0.609 5.349 4.740 -0.000 0.000 0.305 217 N C -0.108 175.401 175.510 -0.002 0.000 1.103 217 N CA 0.118 53.154 53.050 -0.023 0.000 0.815 217 N CB 1.221 39.688 38.487 -0.034 0.000 1.288 217 N HN 0.789 nan 8.380 nan 0.000 0.493 218 K N 1.313 121.710 120.400 -0.004 0.000 2.338 218 K HA 0.634 4.954 4.320 -0.000 0.000 0.290 218 K C -0.525 176.088 176.600 0.023 0.000 1.069 218 K CA -0.059 56.233 56.287 0.007 0.000 0.941 218 K CB -0.836 31.665 32.500 0.002 0.000 1.023 218 K HN 0.634 nan 8.250 nan 0.000 0.477 219 L N 1.821 123.068 121.223 0.040 0.000 2.401 219 L HA 0.371 4.711 4.340 -0.000 0.000 0.266 219 L C 1.481 178.398 176.870 0.078 0.000 0.991 219 L CA -0.811 54.060 54.840 0.052 0.000 0.818 219 L CB 2.575 44.660 42.059 0.042 0.000 1.321 219 L HN 0.730 nan 8.230 nan 0.000 0.413 220 S N 0.511 116.263 115.700 0.088 0.000 2.421 220 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 220 S C 0.492 175.194 174.600 0.170 0.000 1.035 220 S CA 0.263 58.539 58.200 0.127 0.000 0.953 220 S CB 0.200 63.481 63.200 0.136 0.000 0.810 220 S HN 0.595 nan 8.310 nan 0.000 0.497 221 K N 0.228 120.710 120.400 0.137 0.000 2.427 221 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 221 K C -2.085 174.565 176.600 0.082 0.000 0.931 221 K CA -1.000 55.375 56.287 0.147 0.000 0.793 221 K CB 1.787 34.368 32.500 0.135 0.000 1.211 221 K HN 0.208 nan 8.250 nan 0.000 0.426 222 L N 2.755 124.020 121.223 0.070 0.000 2.322 222 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 222 L C -1.217 175.681 176.870 0.048 0.000 1.014 222 L CA 0.249 55.100 54.840 0.019 0.000 0.815 222 L CB 1.967 44.000 42.059 -0.044 0.000 1.247 222 L HN 0.623 nan 8.230 nan 0.000 0.421 223 T N 4.470 119.042 114.554 0.030 0.000 2.792 223 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 223 T C -0.776 173.917 174.700 -0.011 0.000 0.990 223 T CA -0.419 61.721 62.100 0.068 0.000 0.960 223 T CB 1.488 70.430 68.868 0.124 0.000 0.939 223 T HN 0.341 nan 8.240 nan 0.000 0.439 224 V N 3.932 123.863 119.914 0.028 0.000 2.409 224 V HA 0.403 4.523 4.120 -0.000 0.000 0.291 224 V C -0.201 175.886 176.094 -0.013 0.000 1.020 224 V CA -0.788 61.470 62.300 -0.071 0.000 0.848 224 V CB 1.739 33.533 31.823 -0.048 0.000 0.990 224 V HN 0.720 nan 8.190 nan 0.000 0.430 225 V N 5.709 125.508 119.914 -0.193 0.000 2.318 225 V HA 0.382 4.502 4.120 -0.000 0.000 0.271 225 V C -0.298 175.770 176.094 -0.043 0.000 1.030 225 V CA -0.380 61.874 62.300 -0.078 0.000 0.844 225 V CB 0.898 32.469 31.823 -0.420 0.000 1.015 225 V HN 0.681 nan 8.190 nan 0.000 0.460 226 F N 3.413 123.340 119.950 -0.037 0.000 2.494 226 F HA 0.235 4.762 4.527 -0.000 0.000 0.351 226 F C 1.401 177.205 175.800 0.006 0.000 1.205 226 F CA 0.013 57.973 58.000 -0.066 0.000 1.125 226 F CB 0.280 39.192 39.000 -0.147 0.000 1.268 226 F HN 0.543 nan 8.300 nan 0.000 0.593 227 E N 4.851 125.144 120.200 0.155 0.000 2.304 227 E HA 0.155 4.505 4.350 -0.000 0.000 0.212 227 E C -0.044 176.624 176.600 0.114 0.000 1.185 227 E CA -0.037 56.449 56.400 0.144 0.000 1.326 227 E CB 0.037 29.824 29.700 0.144 0.000 1.283 227 E HN 0.598 nan 8.360 nan 0.000 0.440 228 I N -2.986 117.672 120.570 0.147 0.000 3.074 228 I HA 0.411 4.581 4.170 -0.000 0.000 0.310 228 I C -1.087 175.115 176.117 0.141 0.000 1.153 228 I CA -1.599 59.779 61.300 0.130 0.000 0.993 228 I CB 1.917 39.990 38.000 0.122 0.000 1.237 228 I HN -0.241 nan 8.210 nan 0.000 0.443 229 N N 2.638 121.403 118.700 0.108 0.000 2.455 229 N HA 0.591 5.331 4.740 -0.000 0.000 0.280 229 N C -0.889 174.684 175.510 0.106 0.000 1.055 229 N CA -0.659 52.445 53.050 0.091 0.000 0.961 229 N CB 1.905 40.438 38.487 0.076 0.000 1.121 229 N HN 0.618 nan 8.380 nan 0.000 0.476 230 V N -1.662 118.304 119.914 0.086 0.000 2.733 230 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 230 V C -0.494 175.705 176.094 0.175 0.000 1.084 230 V CA -1.269 61.099 62.300 0.113 0.000 0.905 230 V CB 1.577 33.450 31.823 0.085 0.000 1.010 230 V HN 0.683 nan 8.190 nan 0.000 0.424 231 D N 3.170 123.673 120.400 0.172 0.000 2.369 231 D HA 0.109 4.749 4.640 -0.000 0.000 0.241 231 D C 0.797 177.271 176.300 0.290 0.000 1.271 231 D CA -0.375 53.728 54.000 0.172 0.000 0.942 231 D CB 1.274 42.131 40.800 0.095 0.000 1.129 231 D HN 0.607 nan 8.370 nan 0.000 0.476 232 K N -0.315 120.184 120.400 0.165 0.000 2.097 232 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 232 K C 1.812 178.567 176.600 0.259 0.000 1.049 232 K CA 1.307 57.706 56.287 0.187 0.000 0.933 232 K CB -0.229 32.246 32.500 -0.040 0.000 0.717 232 K HN 0.336 nan 8.250 nan 0.000 0.442 233 N N 0.499 119.305 118.700 0.176 0.000 2.188 233 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 233 N C 1.457 177.106 175.510 0.231 0.000 1.018 233 N CA 0.534 53.686 53.050 0.169 0.000 0.858 233 N CB 0.077 38.626 38.487 0.103 0.000 0.989 233 N HN 0.019 nan 8.380 nan 0.000 0.426 234 L N -0.626 120.741 121.223 0.240 0.000 2.341 234 L HA 0.193 4.533 4.340 -0.000 0.000 0.214 234 L C 1.543 178.634 176.870 0.368 0.000 1.115 234 L CA 0.935 55.949 54.840 0.289 0.000 0.820 234 L CB -0.505 41.686 42.059 0.219 0.000 0.944 234 L HN 0.124 nan 8.230 nan 0.000 0.452 235 F N 0.316 120.353 119.950 0.145 0.000 2.084 235 F HA -0.135 4.392 4.527 -0.000 0.000 0.296 235 F C 2.717 178.611 175.800 0.157 0.000 1.111 235 F CA 1.800 59.824 58.000 0.041 0.000 1.224 235 F CB -0.313 38.611 39.000 -0.128 0.000 0.991 235 F HN 0.029 nan 8.300 nan 0.000 0.471 236 R N -0.587 120.051 120.500 0.230 0.000 2.096 236 R HA -0.258 4.082 4.340 -0.000 0.000 0.240 236 R C 2.418 178.772 176.300 0.089 0.000 1.139 236 R CA 2.140 58.297 56.100 0.096 0.000 0.952 236 R CB -0.992 29.398 30.300 0.150 0.000 0.854 236 R HN 0.411 nan 8.270 nan 0.000 0.436 237 F N 0.606 120.594 119.950 0.063 0.000 2.126 237 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 237 F C 1.937 177.741 175.800 0.007 0.000 1.096 237 F CA 1.679 59.712 58.000 0.055 0.000 1.255 237 F CB -0.651 38.399 39.000 0.084 0.000 0.997 237 F HN 0.078 nan 8.300 nan 0.000 0.479 238 F N 0.511 120.416 119.950 -0.076 0.000 2.120 238 F HA -0.253 4.274 4.527 -0.000 0.000 0.300 238 F C 1.858 177.384 175.800 -0.457 0.000 1.095 238 F CA 1.992 59.860 58.000 -0.219 0.000 1.249 238 F CB -0.515 38.466 39.000 -0.032 0.000 0.995 238 F HN -0.006 nan 8.300 nan 0.000 0.480 239 L N -0.010 120.940 121.223 -0.454 0.000 2.023 239 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 239 L C 2.447 178.720 176.870 -0.995 0.000 1.073 239 L CA 1.598 55.899 54.840 -0.898 0.000 0.745 239 L CB -0.845 40.728 42.059 -0.810 0.000 0.900 239 L HN 0.096 nan 8.230 nan 0.000 0.435 240 E N -0.336 119.572 120.200 -0.486 0.000 2.086 240 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 240 E C 2.035 178.499 176.600 -0.226 0.000 1.012 240 E CA 2.147 58.445 56.400 -0.170 0.000 0.812 240 E CB -0.129 29.548 29.700 -0.037 0.000 0.743 240 E HN 0.442 nan 8.360 nan 0.000 0.453 241 T N 1.043 115.287 114.554 -0.517 0.000 2.867 241 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 241 T C 1.764 176.248 174.700 -0.361 0.000 1.057 241 T CA 0.776 62.588 62.100 -0.479 0.000 1.136 241 T CB -0.138 68.258 68.868 -0.787 0.000 0.874 241 T HN 0.049 nan 8.240 nan 0.000 0.466 242 L N 0.477 121.330 121.223 -0.617 0.000 2.072 242 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 242 L C 1.848 178.589 176.870 -0.215 0.000 1.079 242 L CA 1.683 56.177 54.840 -0.577 0.000 0.752 242 L CB -0.874 40.626 42.059 -0.932 0.000 0.906 242 L HN 0.079 nan 8.230 nan 0.000 0.436 243 F N -0.990 118.789 119.950 -0.285 0.000 2.102 243 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 243 F C 2.555 178.268 175.800 -0.146 0.000 1.105 243 F CA 1.452 59.213 58.000 -0.397 0.000 1.239 243 F CB -1.590 36.936 39.000 -0.790 0.000 0.991 243 F HN 0.180 nan 8.300 nan 0.000 0.474 244 Y N 1.209 121.620 120.300 0.184 0.000 2.163 244 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 244 Y C 2.310 178.299 175.900 0.148 0.000 1.136 244 Y CA 1.701 59.967 58.100 0.276 0.000 1.147 244 Y CB -0.279 38.296 38.460 0.192 0.000 0.987 244 Y HN -0.064 nan 8.280 nan 0.000 0.509 245 E N -1.052 119.212 120.200 0.108 0.000 2.204 245 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 245 E C 1.818 178.462 176.600 0.073 0.000 0.989 245 E CA 0.888 57.303 56.400 0.026 0.000 0.824 245 E CB -0.576 29.133 29.700 0.015 0.000 0.756 245 E HN 0.575 nan 8.360 nan 0.000 0.477 246 Y N 0.658 120.912 120.300 -0.077 0.000 2.314 246 Y HA 0.082 4.632 4.550 -0.000 0.000 0.294 246 Y C 0.951 176.909 175.900 0.097 0.000 1.119 246 Y CA 0.030 58.110 58.100 -0.033 0.000 1.179 246 Y CB -0.099 38.336 38.460 -0.043 0.000 1.025 246 Y HN -0.041 nan 8.280 nan 0.000 0.541 247 M N 1.426 121.025 119.600 -0.001 0.000 2.248 247 M HA 0.122 4.602 4.480 -0.000 0.000 0.345 247 M C -0.731 175.514 176.300 -0.092 0.000 1.243 247 M CA 0.801 55.993 55.300 -0.180 0.000 1.090 247 M CB 0.078 32.407 32.600 -0.451 0.000 1.683 247 M HN 0.084 nan 8.290 nan 0.000 0.450 248 T N 4.199 118.760 114.554 0.011 0.000 2.812 248 T HA 0.248 4.598 4.350 -0.000 0.000 0.282 248 T C -1.148 173.596 174.700 0.074 0.000 0.990 248 T CA -0.671 61.453 62.100 0.040 0.000 0.960 248 T CB 0.837 69.720 68.868 0.025 0.000 0.948 248 T HN 0.558 nan 8.240 nan 0.000 0.438 249 D N 2.589 123.045 120.400 0.093 0.000 2.365 249 D HA 0.141 4.781 4.640 -0.000 0.000 0.237 249 D C 0.614 176.937 176.300 0.038 0.000 1.190 249 D CA -0.251 53.814 54.000 0.108 0.000 0.867 249 D CB 0.791 41.646 40.800 0.092 0.000 1.050 249 D HN 0.460 nan 8.370 nan 0.000 0.491 250 E N 3.040 123.240 120.200 -0.000 0.000 2.538 250 E HA 0.073 4.423 4.350 -0.000 0.000 0.207 250 E C 1.399 177.933 176.600 -0.111 0.000 1.002 250 E CA -0.154 56.230 56.400 -0.028 0.000 0.952 250 E CB 0.530 30.220 29.700 -0.016 0.000 1.031 250 E HN 0.460 nan 8.360 nan 0.000 0.476 251 R N 0.057 120.411 120.500 -0.244 0.000 2.185 251 R HA -0.118 4.222 4.340 -0.000 0.000 0.247 251 R C 0.972 176.884 176.300 -0.647 0.000 1.159 251 R CA 1.372 57.151 56.100 -0.536 0.000 0.988 251 R CB -0.163 29.600 30.300 -0.894 0.000 0.871 251 R HN 0.103 nan 8.270 nan 0.000 0.458 252 F N 0.151 120.032 119.950 -0.114 0.000 2.654 252 F HA 0.226 4.753 4.527 -0.000 0.000 0.303 252 F C 0.396 176.159 175.800 -0.062 0.000 1.099 252 F CA -0.444 57.479 58.000 -0.129 0.000 1.270 252 F CB 0.425 39.310 39.000 -0.192 0.000 1.024 252 F HN -0.354 nan 8.300 nan 0.000 0.548 253 K N 1.155 121.589 120.400 0.057 0.000 2.118 253 K HA 0.362 4.682 4.320 -0.000 0.000 0.264 253 K C 0.574 177.188 176.600 0.023 0.000 1.000 253 K CA -0.128 56.183 56.287 0.039 0.000 0.929 253 K CB 1.375 33.882 32.500 0.012 0.000 1.021 253 K HN 0.153 nan 8.250 nan 0.000 0.463 264 I N 0.461 121.245 120.570 0.357 0.000 2.948 264 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 264 I C 0.539 176.715 176.117 0.098 0.000 1.226 264 I CA 0.131 61.554 61.300 0.205 0.000 1.413 264 I CB 0.885 38.992 38.000 0.179 0.000 1.352 264 I HN 0.716 nan 8.210 nan 0.000 0.597 265 K N 1.888 122.288 120.400 0.000 0.000 2.348 265 K HA 0.249 4.569 4.320 -0.000 0.000 0.194 265 K C -0.297 176.013 176.600 -0.482 0.000 1.052 265 K CA 0.137 56.286 56.287 -0.230 0.000 1.004 265 K CB 0.206 32.545 32.500 -0.268 0.000 0.873 265 K HN 0.633 nan 8.250 nan 0.000 0.523 266 H N 0.207 119.311 119.070 0.056 0.000 2.667 266 H HA 0.253 4.809 4.556 -0.000 0.000 0.353 266 H C -1.482 173.880 175.328 0.056 0.000 1.072 266 H CA -0.993 55.085 56.048 0.050 0.000 1.214 266 H CB 2.145 31.941 29.762 0.056 0.000 1.600 266 H HN -0.111 nan 8.280 nan 0.000 0.527 267 L N 2.285 123.599 121.223 0.152 0.000 2.319 267 L HA 0.576 4.916 4.340 -0.000 0.000 0.281 267 L C -0.025 176.900 176.870 0.092 0.000 1.005 267 L CA -0.187 54.723 54.840 0.118 0.000 0.828 267 L CB 1.426 43.558 42.059 0.121 0.000 1.227 267 L HN 0.768 nan 8.230 nan 0.000 0.415 268 G N 4.273 113.130 108.800 0.094 0.000 2.379 268 G HA2 0.617 4.577 3.960 -0.000 0.000 0.327 268 G HA3 0.617 4.577 3.960 -0.000 0.000 0.327 268 G C -1.575 173.347 174.900 0.037 0.000 1.145 268 G CA -0.474 44.651 45.100 0.042 0.000 0.905 268 G HN 0.474 nan 8.290 nan 0.000 0.466 269 V N 2.430 122.294 119.914 -0.083 0.000 2.443 269 V HA 0.304 4.424 4.120 -0.000 0.000 0.293 269 V C -1.254 174.814 176.094 -0.044 0.000 1.021 269 V CA -0.822 61.515 62.300 0.062 0.000 0.848 269 V CB 1.109 33.044 31.823 0.187 0.000 0.998 269 V HN 0.686 nan 8.190 nan 0.000 0.424 270 Y N 5.273 125.672 120.300 0.166 0.000 2.341 270 Y HA 0.726 5.276 4.550 -0.000 0.000 0.340 270 Y C 0.098 176.060 175.900 0.105 0.000 0.997 270 Y CA -0.295 57.892 58.100 0.145 0.000 1.149 270 Y CB 1.553 40.082 38.460 0.114 0.000 1.171 270 Y HN 0.535 nan 8.280 nan 0.000 0.494 271 I N 2.948 123.592 120.570 0.123 0.000 2.775 271 I HA 0.250 4.420 4.170 -0.000 0.000 0.295 271 I C -1.180 174.926 176.117 -0.018 0.000 1.287 271 I CA -0.883 60.376 61.300 -0.069 0.000 1.029 271 I CB 1.571 39.250 38.000 -0.535 0.000 1.282 271 I HN 0.544 nan 8.210 nan 0.000 0.426 272 N N 5.045 123.748 118.700 0.006 0.000 2.492 272 N HA 0.112 4.852 4.740 -0.000 0.000 0.260 272 N C -0.285 175.286 175.510 0.101 0.000 1.215 272 N CA 0.749 53.834 53.050 0.059 0.000 0.923 272 N CB 0.243 38.767 38.487 0.062 0.000 1.092 272 N HN 0.624 nan 8.380 nan 0.000 0.448 273 N N 0.888 119.631 118.700 0.071 0.000 2.725 273 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 273 N C 0.743 176.293 175.510 0.066 0.000 1.031 273 N CA 0.813 53.888 53.050 0.041 0.000 0.720 273 N CB -1.394 37.086 38.487 -0.011 0.000 0.930 273 N HN 0.646 nan 8.380 nan 0.000 0.543 274 A N 0.093 122.948 122.820 0.059 0.000 1.958 274 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 274 A C 1.842 179.423 177.584 -0.004 0.000 1.178 274 A CA 1.989 54.044 52.037 0.030 0.000 0.642 274 A CB -0.128 18.867 19.000 -0.008 0.000 0.816 274 A HN 0.409 nan 8.150 nan 0.000 0.453 275 D N -0.574 119.808 120.400 -0.031 0.000 2.218 275 D HA -0.115 4.525 4.640 -0.000 0.000 0.204 275 D C 2.264 178.495 176.300 -0.114 0.000 0.976 275 D CA 1.874 55.840 54.000 -0.057 0.000 0.853 275 D CB -0.547 40.228 40.800 -0.041 0.000 0.939 275 D HN 0.696 nan 8.370 nan 0.000 0.481 276 T N -1.723 112.710 114.554 -0.202 0.000 2.821 276 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 276 T C 1.913 176.368 174.700 -0.407 0.000 1.046 276 T CA 0.843 62.733 62.100 -0.350 0.000 1.139 276 T CB -0.618 67.947 68.868 -0.505 0.000 0.871 276 T HN 0.158 nan 8.240 nan 0.000 0.454 277 Y N 1.539 121.677 120.300 -0.269 0.000 2.490 277 Y HA 0.367 4.917 4.550 -0.000 0.000 0.285 277 Y C 2.533 178.312 175.900 -0.203 0.000 1.117 277 Y CA -0.235 57.632 58.100 -0.388 0.000 1.262 277 Y CB -0.171 37.719 38.460 -0.950 0.000 1.043 277 Y HN 0.136 nan 8.280 nan 0.000 0.553 278 K N 0.586 120.982 120.400 -0.007 0.000 2.074 278 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 278 K C 2.373 179.005 176.600 0.053 0.000 1.048 278 K CA 1.881 58.183 56.287 0.024 0.000 0.926 278 K CB -0.307 32.184 32.500 -0.015 0.000 0.713 278 K HN 0.484 nan 8.250 nan 0.000 0.444 279 E N 1.699 121.908 120.200 0.015 0.000 2.171 279 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 279 E C 1.718 178.349 176.600 0.051 0.000 0.997 279 E CA 1.533 57.942 56.400 0.014 0.000 0.810 279 E CB -0.506 29.180 29.700 -0.024 0.000 0.738 279 E HN 0.303 nan 8.360 nan 0.000 0.467 280 E N 0.013 120.285 120.200 0.121 0.000 2.208 280 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 280 E C 2.322 179.029 176.600 0.179 0.000 0.988 280 E CA 0.954 57.463 56.400 0.182 0.000 0.828 280 E CB -0.234 29.705 29.700 0.398 0.000 0.763 280 E HN 0.488 nan 8.360 nan 0.000 0.478 281 V N 1.814 121.855 119.914 0.211 0.000 2.255 281 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 281 V C 2.132 178.315 176.094 0.149 0.000 1.051 281 V CA 1.767 64.180 62.300 0.188 0.000 1.018 281 V CB -0.327 31.603 31.823 0.179 0.000 0.641 281 V HN 0.158 nan 8.190 nan 0.000 0.445 282 E N -0.260 120.001 120.200 0.102 0.000 2.285 282 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 282 E C 2.111 178.759 176.600 0.079 0.000 0.997 282 E CA 0.580 57.036 56.400 0.093 0.000 0.845 282 E CB -0.142 29.598 29.700 0.065 0.000 0.782 282 E HN 0.568 nan 8.360 nan 0.000 0.491 283 K N 0.732 121.140 120.400 0.014 0.000 2.097 283 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 283 K C 2.016 178.543 176.600 -0.122 0.000 1.050 283 K CA 0.988 57.199 56.287 -0.125 0.000 0.938 283 K CB 0.042 32.403 32.500 -0.231 0.000 0.718 283 K HN 0.040 nan 8.250 nan 0.000 0.442 284 A N 1.562 124.400 122.820 0.030 0.000 1.902 284 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 284 A C 2.108 179.924 177.584 0.388 0.000 1.181 284 A CA 1.663 53.800 52.037 0.167 0.000 0.623 284 A CB -0.558 18.498 19.000 0.093 0.000 0.818 284 A HN 0.397 nan 8.150 nan 0.000 0.443 285 R N -0.459 120.259 120.500 0.362 0.000 2.096 285 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 285 R C 1.804 178.396 176.300 0.487 0.000 1.127 285 R CA 1.734 58.038 56.100 0.341 0.000 0.968 285 R CB -0.378 30.000 30.300 0.129 0.000 0.861 285 R HN 0.276 nan 8.270 nan 0.000 0.440 286 V N 0.255 120.431 119.914 0.437 0.000 2.323 286 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 286 V C 2.015 178.526 176.094 0.695 0.000 1.041 286 V CA 1.468 64.117 62.300 0.582 0.000 1.025 286 V CB -0.713 31.325 31.823 0.359 0.000 0.656 286 V HN 0.302 nan 8.190 nan 0.000 0.451 287 Y N 0.001 120.494 120.300 0.320 0.000 2.128 287 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 287 Y C 2.554 178.603 175.900 0.250 0.000 1.154 287 Y CA 1.550 59.796 58.100 0.243 0.000 1.149 287 Y CB -1.279 37.289 38.460 0.180 0.000 0.976 287 Y HN 0.493 nan 8.280 nan 0.000 0.505 288 Y N -0.754 119.778 120.300 0.388 0.000 2.181 288 Y HA -0.291 4.259 4.550 -0.000 0.000 0.288 288 Y C 2.299 178.380 175.900 0.301 0.000 1.146 288 Y CA 1.598 59.885 58.100 0.311 0.000 1.164 288 Y CB -1.183 37.492 38.460 0.358 0.000 0.982 288 Y HN 0.028 nan 8.280 nan 0.000 0.515 289 F N 1.208 121.068 119.950 -0.150 0.000 2.234 289 F HA 0.068 4.595 4.527 -0.000 0.000 0.299 289 F C 2.376 178.023 175.800 -0.255 0.000 1.087 289 F CA 1.497 59.246 58.000 -0.418 0.000 1.340 289 F CB -0.806 38.078 39.000 -0.194 0.000 1.031 289 F HN 0.132 nan 8.300 nan 0.000 0.500 290 G N -1.017 107.731 108.800 -0.087 0.000 2.422 290 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 290 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 290 G C 1.665 176.459 174.900 -0.175 0.000 1.146 290 G CA 1.414 46.489 45.100 -0.041 0.000 0.769 290 G HN 0.377 nan 8.290 nan 0.000 0.547 291 T N -0.607 113.844 114.554 -0.171 0.000 2.809 291 T HA -0.057 4.293 4.350 -0.000 0.000 0.260 291 T C 1.985 176.595 174.700 -0.150 0.000 1.039 291 T CA 0.958 62.953 62.100 -0.177 0.000 1.141 291 T CB -0.264 68.485 68.868 -0.198 0.000 0.869 291 T HN 0.281 nan 8.240 nan 0.000 0.437 292 Y N 0.696 120.808 120.300 -0.312 0.000 2.242 292 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 292 Y C 2.185 177.806 175.900 -0.464 0.000 1.137 292 Y CA 0.665 58.595 58.100 -0.283 0.000 1.181 292 Y CB -0.495 37.643 38.460 -0.537 0.000 0.989 292 Y HN 0.288 nan 8.280 nan 0.000 0.527 293 Y N 0.113 119.818 120.300 -0.993 0.000 2.114 293 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 293 Y C 2.464 178.048 175.900 -0.527 0.000 1.143 293 Y CA 1.902 59.438 58.100 -0.940 0.000 1.135 293 Y CB -0.926 36.878 38.460 -1.092 0.000 0.980 293 Y HN 0.107 nan 8.280 nan 0.000 0.499 294 A N -0.647 121.947 122.820 -0.376 0.000 1.883 294 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 294 A C 2.523 179.933 177.584 -0.291 0.000 1.186 294 A CA 2.226 54.090 52.037 -0.288 0.000 0.624 294 A CB -1.599 17.328 19.000 -0.121 0.000 0.822 294 A HN 0.568 nan 8.150 nan 0.000 0.444 295 S N -0.593 114.947 115.700 -0.267 0.000 2.365 295 S HA -0.313 4.157 4.470 -0.000 0.000 0.225 295 S C 2.143 176.554 174.600 -0.314 0.000 1.039 295 S CA 2.021 60.097 58.200 -0.205 0.000 1.033 295 S CB -0.509 62.639 63.200 -0.086 0.000 0.887 295 S HN 0.672 nan 8.310 nan 0.000 0.447 296 Q N 0.154 119.622 119.800 -0.553 0.000 2.124 296 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 296 Q C 2.360 178.171 176.000 -0.315 0.000 0.977 296 Q CA 1.731 57.246 55.803 -0.479 0.000 0.850 296 Q CB -0.330 28.030 28.738 -0.629 0.000 0.901 296 Q HN 0.585 nan 8.270 nan 0.000 0.429 297 L N -0.019 120.963 121.223 -0.401 0.000 2.056 297 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 297 L C 2.275 179.077 176.870 -0.113 0.000 1.078 297 L CA 0.833 55.510 54.840 -0.272 0.000 0.749 297 L CB -0.448 41.399 42.059 -0.352 0.000 0.901 297 L HN 0.224 nan 8.230 nan 0.000 0.433 298 I N 0.374 120.895 120.570 -0.081 0.000 2.099 298 I HA -0.310 3.860 4.170 -0.000 0.000 0.239 298 I C 2.871 179.068 176.117 0.134 0.000 1.066 298 I CA 1.423 62.759 61.300 0.059 0.000 1.324 298 I CB -0.579 37.497 38.000 0.126 0.000 1.037 298 I HN 0.194 nan 8.210 nan 0.000 0.401 299 A N 0.932 123.823 122.820 0.118 0.000 1.940 299 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 299 A C 1.667 179.271 177.584 0.033 0.000 1.176 299 A CA 1.012 53.140 52.037 0.152 0.000 0.631 299 A CB -0.953 18.110 19.000 0.105 0.000 0.814 299 A HN 0.406 nan 8.150 nan 0.000 0.446 300 A N 0.975 123.824 122.820 0.047 0.000 2.573 300 A HA 0.396 4.716 4.320 -0.000 0.000 0.250 300 A C -2.150 175.379 177.584 -0.092 0.000 1.049 300 A CA -0.629 51.412 52.037 0.006 0.000 0.767 300 A CB -0.500 18.573 19.000 0.121 0.000 0.965 300 A HN 0.324 nan 8.150 nan 0.000 0.514 301 P HA 0.177 nan 4.420 nan 0.000 0.273 301 P C 0.788 178.095 177.300 0.012 0.000 1.250 301 P CA -0.271 62.757 63.100 -0.120 0.000 0.793 301 P CB 0.626 32.214 31.700 -0.187 0.000 1.011 302 S N 0.281 115.974 115.700 -0.012 0.000 2.515 302 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 302 S C 1.425 175.993 174.600 -0.053 0.000 0.987 302 S CA 0.742 58.936 58.200 -0.010 0.000 0.936 302 S CB -0.843 62.348 63.200 -0.014 0.000 0.766 302 S HN 0.624 nan 8.310 nan 0.000 0.528 303 N N 0.399 119.079 118.700 -0.033 0.000 2.416 303 N HA -0.065 4.675 4.740 -0.000 0.000 0.177 303 N C 1.143 176.573 175.510 -0.132 0.000 1.036 303 N CA 0.873 53.881 53.050 -0.070 0.000 0.901 303 N CB -0.544 37.888 38.487 -0.093 0.000 0.976 303 N HN 0.434 nan 8.380 nan 0.000 0.444 304 Y N 0.518 120.785 120.300 -0.055 0.000 2.301 304 Y HA 0.182 4.732 4.550 -0.000 0.000 0.295 304 Y C 1.073 176.945 175.900 -0.047 0.000 1.119 304 Y CA 0.375 58.475 58.100 0.000 0.000 1.162 304 Y CB 0.080 38.599 38.460 0.098 0.000 1.046 304 Y HN 0.122 nan 8.280 nan 0.000 0.538 305 C N 2.987 122.342 119.300 0.092 0.000 2.206 305 C HA 0.500 4.960 4.460 -0.000 0.000 0.324 305 C C -0.468 174.455 174.990 -0.112 0.000 1.120 305 C CA -0.802 58.217 59.018 0.002 0.000 1.546 305 C CB -2.499 25.257 27.740 0.027 0.000 2.023 305 C HN 0.562 nan 8.230 nan 0.000 0.448 306 N N 3.922 122.482 118.700 -0.234 0.000 2.629 306 N HA 0.648 5.388 4.740 -0.000 0.000 0.279 306 N C -2.619 172.721 175.510 -0.284 0.000 1.344 306 N CA -1.660 51.127 53.050 -0.438 0.000 0.789 306 N CB 0.881 38.666 38.487 -1.169 0.000 1.508 306 N HN 0.014 nan 8.380 nan 0.000 0.516 307 P HA -0.109 nan 4.420 nan 0.000 0.218 307 P C 0.988 178.278 177.300 -0.018 0.000 1.148 307 P CA 0.812 63.886 63.100 -0.044 0.000 0.822 307 P CB 0.226 31.957 31.700 0.051 0.000 0.784 308 V N 0.143 120.037 119.914 -0.034 0.000 2.283 308 V HA -0.201 3.919 4.120 -0.000 0.000 0.243 308 V C 2.532 178.625 176.094 -0.002 0.000 1.039 308 V CA 2.403 64.717 62.300 0.024 0.000 1.016 308 V CB -1.724 30.149 31.823 0.083 0.000 0.650 308 V HN 0.246 nan 8.190 nan 0.000 0.449 309 S N 0.560 116.232 115.700 -0.048 0.000 2.383 309 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 309 S C 1.967 176.563 174.600 -0.007 0.000 1.026 309 S CA 1.523 59.712 58.200 -0.019 0.000 0.981 309 S CB -0.576 62.608 63.200 -0.026 0.000 0.818 309 S HN 0.366 nan 8.310 nan 0.000 0.472 310 L N 3.060 124.267 121.223 -0.028 0.000 2.027 310 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 310 L C 2.673 179.548 176.870 0.008 0.000 1.074 310 L CA 2.325 57.156 54.840 -0.016 0.000 0.745 310 L CB -1.279 40.760 42.059 -0.033 0.000 0.898 310 L HN 0.567 nan 8.230 nan 0.000 0.433 311 S N -0.990 114.717 115.700 0.013 0.000 2.402 311 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 311 S C 1.816 176.429 174.600 0.021 0.000 1.021 311 S CA 1.084 59.301 58.200 0.029 0.000 0.974 311 S CB -0.856 62.375 63.200 0.052 0.000 0.800 311 S HN 0.541 nan 8.310 nan 0.000 0.484 312 N N 2.533 121.246 118.700 0.021 0.000 2.289 312 N HA 0.101 4.841 4.740 -0.000 0.000 0.184 312 N C 1.804 177.326 175.510 0.019 0.000 1.016 312 N CA 1.368 54.426 53.050 0.013 0.000 0.872 312 N CB -0.757 37.745 38.487 0.025 0.000 0.973 312 N HN 0.659 nan 8.380 nan 0.000 0.433 313 A N 0.609 123.457 122.820 0.046 0.000 1.930 313 A HA 0.226 4.546 4.320 -0.000 0.000 0.215 313 A C 2.327 179.979 177.584 0.113 0.000 1.176 313 A CA 1.321 53.419 52.037 0.102 0.000 0.632 313 A CB -0.652 18.409 19.000 0.102 0.000 0.819 313 A HN 0.256 nan 8.150 nan 0.000 0.445 314 A N -0.167 122.695 122.820 0.069 0.000 1.873 314 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 314 A C 2.233 179.787 177.584 -0.049 0.000 1.193 314 A CA 2.029 54.094 52.037 0.048 0.000 0.629 314 A CB -1.146 17.880 19.000 0.043 0.000 0.826 314 A HN 0.387 nan 8.150 nan 0.000 0.447 315 V N 0.390 120.218 119.914 -0.143 0.000 2.233 315 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 315 V C 2.643 178.538 176.094 -0.331 0.000 1.050 315 V CA 2.589 64.634 62.300 -0.424 0.000 1.010 315 V CB -0.886 30.702 31.823 -0.393 0.000 0.637 315 V HN 0.872 nan 8.190 nan 0.000 0.444 316 E N -0.078 120.037 120.200 -0.141 0.000 2.097 316 E HA -0.308 4.042 4.350 -0.000 0.000 0.196 316 E C 2.174 178.752 176.600 -0.037 0.000 1.000 316 E CA 2.057 58.418 56.400 -0.066 0.000 0.804 316 E CB -0.282 29.427 29.700 0.015 0.000 0.740 316 E HN 0.447 nan 8.360 nan 0.000 0.454 317 L N 0.975 122.215 121.223 0.030 0.000 2.046 317 L HA -0.054 4.285 4.340 -0.000 0.000 0.208 317 L C 2.417 179.278 176.870 -0.015 0.000 1.077 317 L CA 2.191 57.051 54.840 0.032 0.000 0.747 317 L CB -0.819 41.257 42.059 0.029 0.000 0.896 317 L HN 0.247 nan 8.230 nan 0.000 0.432 318 A N -1.174 121.623 122.820 -0.038 0.000 1.948 318 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 318 A C 2.221 179.838 177.584 0.056 0.000 1.177 318 A CA 2.101 54.149 52.037 0.018 0.000 0.636 318 A CB -0.553 18.455 19.000 0.013 0.000 0.815 318 A HN 0.685 nan 8.150 nan 0.000 0.449 319 Q N -0.822 118.969 119.800 -0.015 0.000 2.137 319 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 319 Q C 2.050 178.051 176.000 0.003 0.000 0.960 319 Q CA 1.232 57.056 55.803 0.034 0.000 0.847 319 Q CB -0.074 28.662 28.738 -0.003 0.000 0.915 319 Q HN 0.650 nan 8.270 nan 0.000 0.448 320 K N 0.243 120.618 120.400 -0.042 0.000 2.057 320 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 320 K C 0.865 177.452 176.600 -0.021 0.000 1.049 320 K CA 0.725 56.973 56.287 -0.066 0.000 0.931 320 K CB -0.081 32.338 32.500 -0.135 0.000 0.714 320 K HN 0.092 nan 8.250 nan 0.000 0.440 321 L N 0.448 121.674 121.223 0.006 0.000 2.543 321 L HA 0.084 4.424 4.340 -0.000 0.000 0.231 321 L C 0.051 176.952 176.870 0.053 0.000 1.194 321 L CA -0.347 54.506 54.840 0.022 0.000 0.823 321 L CB 0.285 42.352 42.059 0.015 0.000 1.374 321 L HN 0.083 nan 8.230 nan 0.000 0.507 322 N N 0.090 118.837 118.700 0.078 0.000 2.761 322 N HA 0.364 5.104 4.740 -0.000 0.000 0.317 322 N C -1.185 174.386 175.510 0.102 0.000 1.546 322 N CA -0.209 52.887 53.050 0.078 0.000 1.015 322 N CB 0.123 38.637 38.487 0.046 0.000 1.343 322 N HN 0.287 nan 8.380 nan 0.000 0.504 323 L N 0.447 121.758 121.223 0.146 0.000 2.326 323 L HA 0.248 4.588 4.340 -0.000 0.000 0.278 323 L C 0.734 177.725 176.870 0.202 0.000 1.092 323 L CA -0.645 54.306 54.840 0.185 0.000 0.810 323 L CB 0.737 42.918 42.059 0.203 0.000 1.153 323 L HN 0.194 nan 8.230 nan 0.000 0.439 324 E N 1.591 121.865 120.200 0.124 0.000 2.398 324 E HA 0.189 4.539 4.350 -0.000 0.000 0.263 324 E C -1.016 175.671 176.600 0.145 0.000 1.046 324 E CA 0.055 56.474 56.400 0.031 0.000 0.908 324 E CB 1.030 30.715 29.700 -0.025 0.000 0.963 324 E HN 0.450 nan 8.360 nan 0.000 0.431 325 Y N -1.986 118.347 120.300 0.054 0.000 2.552 325 Y HA 0.660 5.210 4.550 -0.000 0.000 0.337 325 Y C -0.704 175.234 175.900 0.062 0.000 1.094 325 Y CA -1.470 56.678 58.100 0.079 0.000 1.028 325 Y CB 1.357 39.875 38.460 0.098 0.000 1.321 325 Y HN 0.513 nan 8.280 nan 0.000 0.456 326 K N 3.154 123.718 120.400 0.274 0.000 2.469 326 K HA 0.716 5.036 4.320 -0.000 0.000 0.254 326 K C -1.819 174.992 176.600 0.351 0.000 0.939 326 K CA -0.862 55.594 56.287 0.282 0.000 0.812 326 K CB 2.694 35.281 32.500 0.145 0.000 1.301 326 K HN 0.601 nan 8.250 nan 0.000 0.433 327 I N 2.960 123.714 120.570 0.307 0.000 2.378 327 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 327 I C -0.581 175.681 176.117 0.242 0.000 0.992 327 I CA -1.113 60.347 61.300 0.267 0.000 1.154 327 I CB 1.015 39.136 38.000 0.203 0.000 1.315 327 I HN 0.579 nan 8.210 nan 0.000 0.448 328 L N 5.790 127.180 121.223 0.279 0.000 2.276 328 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 328 L C 0.890 177.884 176.870 0.207 0.000 1.061 328 L CA 0.284 55.254 54.840 0.217 0.000 0.807 328 L CB 1.183 43.346 42.059 0.174 0.000 1.177 328 L HN 0.733 nan 8.230 nan 0.000 0.429 329 G N 2.041 110.928 108.800 0.144 0.000 2.613 329 G HA2 0.447 4.407 3.960 -0.000 0.000 0.303 329 G HA3 0.447 4.407 3.960 -0.000 0.000 0.303 329 G C 0.880 175.827 174.900 0.078 0.000 1.312 329 G CA -0.575 44.592 45.100 0.112 0.000 1.036 329 G HN 0.353 nan 8.290 nan 0.000 0.513 330 V N -0.044 119.896 119.914 0.043 0.000 2.332 330 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 330 V C 3.148 179.252 176.094 0.015 0.000 1.055 330 V CA 2.431 64.735 62.300 0.007 0.000 1.038 330 V CB -0.596 31.221 31.823 -0.010 0.000 0.651 330 V HN 0.603 nan 8.190 nan 0.000 0.450 331 K N -0.338 120.078 120.400 0.027 0.000 2.057 331 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 331 K C 2.090 178.710 176.600 0.033 0.000 1.049 331 K CA 2.007 58.310 56.287 0.027 0.000 0.931 331 K CB -0.379 32.139 32.500 0.029 0.000 0.714 331 K HN 0.780 nan 8.250 nan 0.000 0.440 332 E N 0.446 120.674 120.200 0.046 0.000 2.107 332 E HA 0.064 4.414 4.350 -0.000 0.000 0.191 332 E C 2.116 178.744 176.600 0.045 0.000 0.982 332 E CA 1.280 57.711 56.400 0.051 0.000 0.809 332 E CB -0.173 29.570 29.700 0.070 0.000 0.756 332 E HN 0.326 nan 8.360 nan 0.000 0.459 333 L N 0.824 122.076 121.223 0.048 0.000 2.046 333 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 333 L C 2.234 179.122 176.870 0.030 0.000 1.077 333 L CA 1.337 56.205 54.840 0.046 0.000 0.747 333 L CB -0.386 41.706 42.059 0.055 0.000 0.896 333 L HN 0.163 nan 8.230 nan 0.000 0.432 334 E N 0.167 120.378 120.200 0.017 0.000 2.058 334 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 334 E C 2.096 178.708 176.600 0.020 0.000 0.997 334 E CA 1.416 57.824 56.400 0.013 0.000 0.801 334 E CB -0.054 29.650 29.700 0.007 0.000 0.746 334 E HN 0.504 nan 8.360 nan 0.000 0.450 335 E N 0.328 120.542 120.200 0.023 0.000 2.150 335 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 335 E C 1.764 178.378 176.600 0.024 0.000 0.985 335 E CA 0.622 57.035 56.400 0.023 0.000 0.814 335 E CB 0.046 29.761 29.700 0.024 0.000 0.752 335 E HN 0.232 nan 8.360 nan 0.000 0.466 336 L N 0.224 121.465 121.223 0.030 0.000 2.591 336 L HA 0.073 4.413 4.340 -0.000 0.000 0.228 336 L C 0.298 177.189 176.870 0.036 0.000 1.133 336 L CA 0.152 55.012 54.840 0.033 0.000 0.880 336 L CB -0.034 42.052 42.059 0.045 0.000 1.033 336 L HN -0.001 nan 8.230 nan 0.000 0.450 337 K N 0.071 120.492 120.400 0.034 0.000 3.117 337 K HA -0.195 4.125 4.320 -0.000 0.000 0.269 337 K C 0.104 176.734 176.600 0.050 0.000 1.098 337 K CA 0.537 56.846 56.287 0.037 0.000 0.785 337 K CB -1.304 31.216 32.500 0.034 0.000 1.242 337 K HN 0.298 nan 8.250 nan 0.000 0.491 338 M N 0.350 119.985 119.600 0.059 0.000 3.586 338 M HA 0.060 4.540 4.480 -0.000 0.000 0.225 338 M C 1.534 177.885 176.300 0.086 0.000 1.428 338 M CA 0.257 55.612 55.300 0.092 0.000 1.613 338 M CB 0.424 33.108 32.600 0.140 0.000 1.063 338 M HN 0.389 nan 8.290 nan 0.000 0.593 339 G N -0.077 108.758 108.800 0.059 0.000 2.623 339 G HA2 0.015 3.975 3.960 -0.000 0.000 0.214 339 G HA3 0.015 3.975 3.960 -0.000 0.000 0.214 339 G C 1.430 176.348 174.900 0.031 0.000 1.138 339 G CA 0.817 45.938 45.100 0.035 0.000 0.794 339 G HN 0.643 nan 8.290 nan 0.000 0.535 340 A N 0.603 123.454 122.820 0.053 0.000 1.841 340 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 340 A C 2.162 179.764 177.584 0.030 0.000 1.195 340 A CA 1.607 53.664 52.037 0.033 0.000 0.611 340 A CB -0.816 18.191 19.000 0.012 0.000 0.835 340 A HN 0.370 nan 8.150 nan 0.000 0.443 341 Y N 0.690 120.951 120.300 -0.066 0.000 2.097 341 Y HA -0.187 4.362 4.550 -0.000 0.000 0.282 341 Y C 1.962 177.815 175.900 -0.078 0.000 1.152 341 Y CA 1.748 59.813 58.100 -0.058 0.000 1.136 341 Y CB -0.768 37.697 38.460 0.008 0.000 0.975 341 Y HN 0.203 nan 8.280 nan 0.000 0.498 342 L N -0.901 120.218 121.223 -0.174 0.000 2.083 342 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 342 L C 2.611 179.346 176.870 -0.224 0.000 1.083 342 L CA 1.500 56.164 54.840 -0.293 0.000 0.752 342 L CB -0.679 41.277 42.059 -0.171 0.000 0.899 342 L HN 0.123 nan 8.230 nan 0.000 0.433 343 S N -0.644 114.942 115.700 -0.191 0.000 2.368 343 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 343 S C 2.012 176.285 174.600 -0.546 0.000 1.030 343 S CA 1.309 59.355 58.200 -0.257 0.000 0.999 343 S CB -0.181 62.896 63.200 -0.205 0.000 0.844 343 S HN 0.186 nan 8.310 nan 0.000 0.459 344 V N 1.239 120.773 119.914 -0.634 0.000 2.392 344 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 344 V C 2.354 178.283 176.094 -0.275 0.000 1.059 344 V CA 1.882 63.788 62.300 -0.657 0.000 1.051 344 V CB -1.205 30.427 31.823 -0.318 0.000 0.658 344 V HN 0.593 nan 8.190 nan 0.000 0.455 345 G N -1.165 107.510 108.800 -0.208 0.000 2.985 345 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.209 345 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.209 345 G C 1.452 176.310 174.900 -0.070 0.000 1.165 345 G CA -0.083 44.947 45.100 -0.116 0.000 0.776 345 G HN 0.441 nan 8.290 nan 0.000 0.541 346 K N 0.068 120.428 120.400 -0.066 0.000 2.148 346 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 346 K C 2.328 178.943 176.600 0.026 0.000 1.050 346 K CA 0.928 57.206 56.287 -0.015 0.000 0.942 346 K CB 0.028 32.540 32.500 0.019 0.000 0.724 346 K HN 0.251 nan 8.250 nan 0.000 0.446 347 G N 0.067 108.902 108.800 0.057 0.000 3.141 347 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.218 347 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.218 347 G C 0.074 174.995 174.900 0.035 0.000 1.170 347 G CA -0.221 44.918 45.100 0.065 0.000 0.769 347 G HN 0.092 nan 8.290 nan 0.000 0.546 348 S N 0.011 115.728 115.700 0.029 0.000 2.617 348 S HA 0.401 4.871 4.470 -0.000 0.000 0.283 348 S C 1.687 176.252 174.600 -0.058 0.000 1.189 348 S CA -0.640 57.578 58.200 0.030 0.000 1.036 348 S CB 0.921 64.188 63.200 0.111 0.000 1.014 348 S HN 0.277 nan 8.310 nan 0.000 0.522 349 M N 2.122 121.601 119.600 -0.201 0.000 2.506 349 M HA 0.221 4.701 4.480 -0.000 0.000 0.260 349 M C -0.879 175.172 176.300 -0.414 0.000 1.104 349 M CA 0.570 55.660 55.300 -0.351 0.000 1.112 349 M CB -0.364 31.930 32.600 -0.510 0.000 1.401 349 M HN 0.502 nan 8.290 nan 0.000 0.473 350 Y N 1.992 122.293 120.300 0.002 0.000 2.326 350 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 350 Y C -2.318 173.580 175.900 -0.003 0.000 1.023 350 Y CA -2.832 55.270 58.100 0.004 0.000 1.143 350 Y CB 0.184 38.653 38.460 0.015 0.000 1.183 350 Y HN -0.014 nan 8.280 nan 0.000 0.485 351 P HA 0.004 nan 4.420 nan 0.000 0.268 351 P C -0.726 176.613 177.300 0.065 0.000 1.205 351 P CA -0.169 62.968 63.100 0.062 0.000 0.771 351 P CB 0.567 32.303 31.700 0.060 0.000 0.858 352 N N 2.570 121.258 118.700 -0.020 0.000 2.454 352 N HA 0.094 4.834 4.740 -0.000 0.000 0.254 352 N C -0.105 175.463 175.510 0.097 0.000 1.228 352 N CA 0.591 53.615 53.050 -0.043 0.000 0.900 352 N CB 0.091 38.329 38.487 -0.414 0.000 1.089 352 N HN 0.160 nan 8.380 nan 0.000 0.449 353 K N 2.070 122.599 120.400 0.216 0.000 2.578 353 K HA 0.275 4.595 4.320 -0.000 0.000 0.250 353 K C -1.273 175.513 176.600 0.309 0.000 0.955 353 K CA -0.488 55.937 56.287 0.230 0.000 0.825 353 K CB 1.170 33.756 32.500 0.144 0.000 1.151 353 K HN 0.422 nan 8.250 nan 0.000 0.432 354 F N 4.007 124.072 119.950 0.192 0.000 2.405 354 F HA 0.456 4.983 4.527 -0.000 0.000 0.355 354 F C -0.019 175.816 175.800 0.059 0.000 1.121 354 F CA -0.852 57.191 58.000 0.073 0.000 1.112 354 F CB 0.564 39.566 39.000 0.003 0.000 1.126 354 F HN 0.391 nan 8.300 nan 0.000 0.481 355 I N 6.179 126.631 120.570 -0.197 0.000 2.331 355 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 355 I C -0.722 175.457 176.117 0.104 0.000 0.998 355 I CA -0.423 60.890 61.300 0.021 0.000 1.267 355 I CB 1.163 39.140 38.000 -0.038 0.000 1.386 355 I HN 0.605 nan 8.210 nan 0.000 0.476 356 H N 6.665 125.884 119.070 0.248 0.000 3.078 356 H HA 0.451 5.007 4.556 -0.000 0.000 0.319 356 H C -1.598 173.955 175.328 0.376 0.000 0.995 356 H CA -0.904 55.360 56.048 0.361 0.000 1.417 356 H CB 1.018 31.066 29.762 0.476 0.000 1.598 356 H HN 0.357 nan 8.280 nan 0.000 0.515 357 L N 3.755 125.386 121.223 0.679 0.000 2.334 357 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 357 L C 0.059 177.332 176.870 0.670 0.000 1.036 357 L CA -0.285 54.893 54.840 0.563 0.000 0.807 357 L CB 1.992 44.316 42.059 0.441 0.000 1.231 357 L HN 0.650 nan 8.230 nan 0.000 0.438 358 T N 1.511 116.331 114.554 0.443 0.000 2.886 358 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 358 T C -1.523 173.366 174.700 0.314 0.000 1.012 358 T CA -0.372 61.904 62.100 0.293 0.000 0.982 358 T CB 1.235 70.157 68.868 0.089 0.000 1.018 358 T HN 0.321 nan 8.240 nan 0.000 0.451 359 Y N 2.506 122.915 120.300 0.181 0.000 2.328 359 Y HA 0.628 5.178 4.550 -0.000 0.000 0.336 359 Y C -0.351 175.558 175.900 0.015 0.000 0.960 359 Y CA -0.782 57.404 58.100 0.142 0.000 1.134 359 Y CB 0.969 39.585 38.460 0.261 0.000 1.166 359 Y HN 0.466 nan 8.280 nan 0.000 0.464 360 K N 4.302 124.388 120.400 -0.524 0.000 2.292 360 K HA 0.516 4.836 4.320 -0.000 0.000 0.257 360 K C -0.688 175.522 176.600 -0.649 0.000 0.940 360 K CA -0.623 55.411 56.287 -0.421 0.000 0.811 360 K CB 1.405 33.778 32.500 -0.211 0.000 1.120 360 K HN 0.761 nan 8.250 nan 0.000 0.428 361 S N 1.157 116.640 115.700 -0.361 0.000 2.600 361 S HA 0.008 4.478 4.470 -0.000 0.000 0.265 361 S C 1.212 175.727 174.600 -0.142 0.000 1.325 361 S CA -0.647 57.435 58.200 -0.197 0.000 1.002 361 S CB 1.507 64.716 63.200 0.015 0.000 0.921 361 S HN 0.520 nan 8.310 nan 0.000 0.554 362 K N 1.293 121.643 120.400 -0.084 0.000 2.025 362 K HA 0.033 4.353 4.320 -0.000 0.000 0.207 362 K C 1.482 178.059 176.600 -0.037 0.000 1.049 362 K CA 0.958 57.210 56.287 -0.058 0.000 0.933 362 K CB -0.955 31.525 32.500 -0.034 0.000 0.714 362 K HN 0.785 nan 8.250 nan 0.000 0.438 363 G N 0.357 109.145 108.800 -0.020 0.000 2.468 363 G HA2 0.239 4.199 3.960 -0.000 0.000 0.264 363 G HA3 0.239 4.199 3.960 -0.000 0.000 0.264 363 G C 0.113 175.004 174.900 -0.015 0.000 1.460 363 G CA 0.087 45.179 45.100 -0.012 0.000 1.060 363 G HN 0.584 nan 8.290 nan 0.000 0.543 364 D N -1.617 118.777 120.400 -0.009 0.000 2.488 364 D HA 0.381 5.021 4.640 -0.000 0.000 0.238 364 D C 0.089 176.385 176.300 -0.007 0.000 1.138 364 D CA -0.117 53.877 54.000 -0.009 0.000 0.873 364 D CB 0.854 41.650 40.800 -0.007 0.000 1.183 364 D HN 0.321 nan 8.370 nan 0.000 0.458 365 V N 3.149 123.058 119.914 -0.009 0.000 2.368 365 V HA 0.207 4.327 4.120 -0.000 0.000 0.266 365 V C 1.322 177.413 176.094 -0.007 0.000 1.045 365 V CA -0.233 62.064 62.300 -0.005 0.000 0.899 365 V CB 1.030 32.849 31.823 -0.006 0.000 1.006 365 V HN 0.727 nan 8.190 nan 0.000 0.470 366 K N 2.211 122.607 120.400 -0.005 0.000 2.308 366 K HA 0.139 4.459 4.320 -0.000 0.000 0.197 366 K C 0.404 176.988 176.600 -0.026 0.000 1.049 366 K CA 0.196 56.475 56.287 -0.013 0.000 0.991 366 K CB 0.646 33.141 32.500 -0.008 0.000 0.836 366 K HN 0.317 nan 8.250 nan 0.000 0.500 367 K N 1.326 121.714 120.400 -0.020 0.000 2.513 367 K HA 0.319 4.639 4.320 -0.000 0.000 0.251 367 K C -1.773 174.820 176.600 -0.011 0.000 0.939 367 K CA -0.711 55.551 56.287 -0.042 0.000 0.793 367 K CB 2.062 34.548 32.500 -0.022 0.000 1.241 367 K HN -0.002 nan 8.250 nan 0.000 0.431 368 K N 2.620 123.009 120.400 -0.019 0.000 2.274 368 K HA 0.599 4.919 4.320 -0.000 0.000 0.262 368 K C -0.503 176.151 176.600 0.091 0.000 0.961 368 K CA -0.511 55.807 56.287 0.052 0.000 0.833 368 K CB 1.456 34.000 32.500 0.073 0.000 1.102 368 K HN 0.453 nan 8.250 nan 0.000 0.436 369 I N 2.044 122.697 120.570 0.139 0.000 2.498 369 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 369 I C -0.618 175.611 176.117 0.188 0.000 1.032 369 I CA -0.929 60.486 61.300 0.193 0.000 1.073 369 I CB 2.102 40.220 38.000 0.196 0.000 1.251 369 I HN 0.608 nan 8.210 nan 0.000 0.426 370 A N 7.779 130.724 122.820 0.208 0.000 2.271 370 A HA 0.783 5.103 4.320 -0.000 0.000 0.317 370 A C -0.755 176.913 177.584 0.141 0.000 1.245 370 A CA -0.431 51.706 52.037 0.168 0.000 0.857 370 A CB 0.502 19.596 19.000 0.157 0.000 1.175 370 A HN 0.683 nan 8.150 nan 0.000 0.512 371 L N 3.453 124.717 121.223 0.068 0.000 2.287 371 L HA 0.535 4.875 4.340 -0.000 0.000 0.287 371 L C -0.866 176.069 176.870 0.109 0.000 1.022 371 L CA -0.797 54.096 54.840 0.088 0.000 0.814 371 L CB 1.631 43.734 42.059 0.073 0.000 1.217 371 L HN 0.406 nan 8.230 nan 0.000 0.420 372 V N 2.059 122.039 119.914 0.110 0.000 2.444 372 V HA 0.637 4.757 4.120 -0.000 0.000 0.294 372 V C 0.423 176.555 176.094 0.063 0.000 1.022 372 V CA -0.523 61.824 62.300 0.078 0.000 0.850 372 V CB 1.647 33.539 31.823 0.115 0.000 0.992 372 V HN 0.858 nan 8.190 nan 0.000 0.426 373 G N 2.859 111.666 108.800 0.012 0.000 2.416 373 G HA2 0.509 4.469 3.960 -0.000 0.000 0.324 373 G HA3 0.509 4.469 3.960 -0.000 0.000 0.324 373 G C -0.573 174.300 174.900 -0.044 0.000 1.194 373 G CA -0.740 44.363 45.100 0.005 0.000 0.922 373 G HN 0.714 nan 8.290 nan 0.000 0.467 374 K N 1.114 121.500 120.400 -0.024 0.000 2.451 374 K HA 0.342 4.662 4.320 -0.000 0.000 0.280 374 K C 0.599 177.153 176.600 -0.076 0.000 1.020 374 K CA 0.190 56.447 56.287 -0.051 0.000 1.008 374 K CB 0.408 32.889 32.500 -0.032 0.000 0.917 374 K HN 0.472 nan 8.250 nan 0.000 0.478 375 G N 5.882 114.633 108.800 -0.082 0.000 4.876 375 G HA2 0.257 4.217 3.960 -0.000 0.000 0.304 375 G HA3 0.257 4.217 3.960 -0.000 0.000 0.304 375 G C -0.777 174.105 174.900 -0.029 0.000 1.396 375 G CA -0.481 44.578 45.100 -0.068 0.000 0.978 375 G HN 0.443 nan 8.290 nan 0.000 0.565 376 I N 2.601 123.150 120.570 -0.035 0.000 2.312 376 I HA 0.188 4.357 4.170 -0.000 0.000 0.291 376 I C 1.806 177.923 176.117 0.001 0.000 1.031 376 I CA -0.431 60.864 61.300 -0.007 0.000 1.293 376 I CB 0.636 38.615 38.000 -0.033 0.000 1.403 376 I HN 0.316 nan 8.210 nan 0.000 0.484 377 T N 3.118 117.696 114.554 0.040 0.000 3.014 377 T HA 0.036 4.386 4.350 -0.000 0.000 0.263 377 T C 0.313 175.112 174.700 0.164 0.000 1.078 377 T CA 0.594 62.728 62.100 0.055 0.000 1.135 377 T CB 0.050 68.923 68.868 0.008 0.000 0.895 377 T HN 0.264 nan 8.240 nan 0.000 0.480 378 F N 1.245 121.199 119.950 0.007 0.000 2.581 378 F HA 0.559 5.086 4.527 -0.000 0.000 0.311 378 F C -2.052 173.766 175.800 0.032 0.000 1.113 378 F CA -1.886 56.126 58.000 0.019 0.000 0.935 378 F CB 2.173 41.186 39.000 0.022 0.000 1.232 378 F HN -0.149 nan 8.300 nan 0.000 0.445 379 D N 2.644 122.549 120.400 -0.826 0.000 2.472 379 D HA 0.198 4.838 4.640 -0.000 0.000 0.234 379 D C 0.568 176.395 176.300 -0.789 0.000 1.088 379 D CA 0.082 53.750 54.000 -0.553 0.000 0.882 379 D CB 1.348 41.980 40.800 -0.281 0.000 1.037 379 D HN 0.492 nan 8.370 nan 0.000 0.520 380 S N 1.986 117.383 115.700 -0.505 0.000 2.527 380 S HA 0.202 4.672 4.470 -0.000 0.000 0.222 380 S C 1.687 176.217 174.600 -0.116 0.000 0.985 380 S CA 0.660 58.730 58.200 -0.218 0.000 0.921 380 S CB 0.113 63.373 63.200 0.100 0.000 0.772 380 S HN 0.705 nan 8.310 nan 0.000 0.529 381 G N 0.689 109.425 108.800 -0.107 0.000 2.258 381 G HA2 0.072 4.032 3.960 -0.000 0.000 0.233 381 G HA3 0.072 4.032 3.960 -0.000 0.000 0.233 381 G C 1.256 176.150 174.900 -0.010 0.000 1.006 381 G CA 0.325 45.398 45.100 -0.045 0.000 0.620 381 G HN 1.810 nan 8.290 nan 0.000 0.511 382 G N -0.586 108.206 108.800 -0.014 0.000 2.575 382 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.267 382 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.267 382 G C 0.584 175.420 174.900 -0.105 0.000 1.264 382 G CA 0.736 45.816 45.100 -0.033 0.000 0.935 382 G HN 1.123 nan 8.290 nan 0.000 0.568 383 Y N 1.087 121.360 120.300 -0.045 0.000 2.241 383 Y HA -0.111 4.439 4.550 -0.000 0.000 0.286 383 Y C 2.395 178.258 175.900 -0.061 0.000 1.166 383 Y CA 2.071 60.136 58.100 -0.059 0.000 1.203 383 Y CB -0.331 38.077 38.460 -0.088 0.000 0.977 383 Y HN 0.424 nan 8.280 nan 0.000 0.529 384 N N 1.124 119.854 118.700 0.051 0.000 3.193 384 N HA 0.119 4.859 4.740 -0.000 0.000 0.312 384 N C -0.681 174.825 175.510 -0.007 0.000 1.261 384 N CA -0.218 52.837 53.050 0.009 0.000 1.208 384 N CB -0.280 38.196 38.487 -0.019 0.000 1.471 384 N HN 0.076 nan 8.380 nan 0.000 0.548 385 L N 0.817 122.035 121.223 -0.010 0.000 2.605 385 L HA -0.128 4.212 4.340 -0.000 0.000 0.296 385 L C 0.240 177.101 176.870 -0.016 0.000 1.255 385 L CA 0.600 55.427 54.840 -0.022 0.000 0.879 385 L CB 0.378 42.425 42.059 -0.020 0.000 1.124 385 L HN 0.302 nan 8.230 nan 0.000 0.507 386 K N 5.230 125.618 120.400 -0.021 0.000 2.167 386 K HA 0.250 4.570 4.320 -0.000 0.000 0.275 386 K C 0.430 177.027 176.600 -0.005 0.000 1.103 386 K CA 0.578 56.855 56.287 -0.017 0.000 0.963 386 K CB 0.130 32.611 32.500 -0.032 0.000 1.243 386 K HN 0.772 nan 8.250 nan 0.000 0.407 387 A N 2.132 124.949 122.820 -0.004 0.000 2.226 387 A HA 0.274 4.594 4.320 -0.000 0.000 0.207 387 A C 0.782 178.364 177.584 -0.003 0.000 1.293 387 A CA -0.056 51.980 52.037 -0.001 0.000 0.968 387 A CB 0.439 19.439 19.000 -0.000 0.000 1.044 387 A HN 0.608 nan 8.150 nan 0.000 0.493 388 A N 1.584 124.401 122.820 -0.005 0.000 2.520 388 A HA 0.490 4.810 4.320 -0.000 0.000 0.235 388 A C -2.359 175.223 177.584 -0.004 0.000 1.065 388 A CA -0.557 51.477 52.037 -0.006 0.000 0.764 388 A CB -0.599 18.396 19.000 -0.008 0.000 1.002 388 A HN 0.254 nan 8.150 nan 0.000 0.502 389 P HA 0.369 nan 4.420 nan 0.000 0.271 389 P C 0.986 178.285 177.300 -0.003 0.000 1.218 389 P CA 1.168 64.265 63.100 -0.005 0.000 0.780 389 P CB 0.772 32.469 31.700 -0.006 0.000 0.901 390 G N 1.639 110.434 108.800 -0.010 0.000 2.212 390 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.266 390 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.266 390 G C 1.173 176.070 174.900 -0.004 0.000 0.978 390 G CA 0.711 45.804 45.100 -0.011 0.000 0.632 390 G HN 0.662 nan 8.290 nan 0.000 0.537 391 S N -0.334 115.364 115.700 -0.002 0.000 2.515 391 S HA 0.225 4.695 4.470 -0.000 0.000 0.231 391 S C 1.527 176.119 174.600 -0.013 0.000 0.987 391 S CA 1.278 59.478 58.200 0.001 0.000 0.936 391 S CB -0.380 62.819 63.200 -0.002 0.000 0.766 391 S HN 1.297 nan 8.310 nan 0.000 0.528 392 M N -0.055 119.529 119.600 -0.027 0.000 2.249 392 M HA -0.176 4.304 4.480 -0.000 0.000 0.198 392 M C 0.709 176.976 176.300 -0.056 0.000 0.394 392 M CA 0.403 55.672 55.300 -0.052 0.000 0.427 392 M CB -1.672 30.883 32.600 -0.075 0.000 1.307 392 M HN 0.548 nan 8.290 nan 0.000 0.924 393 I N 1.566 122.123 120.570 -0.021 0.000 2.315 393 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 393 I C 2.096 178.253 176.117 0.066 0.000 1.125 393 I CA 2.465 63.770 61.300 0.008 0.000 1.392 393 I CB -0.037 37.994 38.000 0.053 0.000 1.065 393 I HN 0.590 nan 8.210 nan 0.000 0.424 394 D N 0.474 120.885 120.400 0.017 0.000 2.378 394 D HA -0.187 4.453 4.640 -0.000 0.000 0.227 394 D C 1.780 178.016 176.300 -0.107 0.000 1.012 394 D CA 0.565 54.564 54.000 -0.001 0.000 0.905 394 D CB -0.096 40.680 40.800 -0.039 0.000 0.895 394 D HN 0.450 nan 8.370 nan 0.000 0.532 395 L N -0.851 120.252 121.223 -0.200 0.000 2.693 395 L HA 0.217 4.557 4.340 -0.000 0.000 0.235 395 L C 1.523 178.246 176.870 -0.246 0.000 1.127 395 L CA 0.085 54.641 54.840 -0.473 0.000 0.914 395 L CB 0.145 41.777 42.059 -0.710 0.000 1.193 395 L HN -0.241 nan 8.230 nan 0.000 0.502 396 M N 0.248 119.836 119.600 -0.021 0.000 2.659 396 M HA -0.006 4.473 4.480 -0.000 0.000 0.243 396 M C 1.713 178.078 176.300 0.109 0.000 1.111 396 M CA 0.627 55.937 55.300 0.017 0.000 1.070 396 M CB -0.743 31.648 32.600 -0.347 0.000 1.525 396 M HN 0.422 nan 8.290 nan 0.000 0.517 397 K N 0.296 120.831 120.400 0.225 0.000 2.288 397 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 397 K C 1.550 178.261 176.600 0.185 0.000 1.048 397 K CA 1.017 57.435 56.287 0.219 0.000 0.956 397 K CB -0.881 31.692 32.500 0.122 0.000 0.746 397 K HN 0.440 nan 8.250 nan 0.000 0.461 398 F N 0.814 120.714 119.950 -0.083 0.000 2.802 398 F HA 0.134 4.661 4.527 -0.000 0.000 0.300 398 F C 0.816 176.604 175.800 -0.020 0.000 1.168 398 F CA -0.281 57.697 58.000 -0.036 0.000 1.433 398 F CB 0.036 39.002 39.000 -0.057 0.000 1.115 398 F HN -0.099 nan 8.300 nan 0.000 0.582 399 D N 1.798 122.125 120.400 -0.122 0.000 2.363 399 D HA -0.033 4.607 4.640 -0.000 0.000 0.226 399 D C 1.308 177.480 176.300 -0.213 0.000 1.020 399 D CA 0.634 54.446 54.000 -0.314 0.000 0.892 399 D CB 0.014 40.720 40.800 -0.158 0.000 0.900 399 D HN 0.486 nan 8.370 nan 0.000 0.531 400 M N -2.323 117.195 119.600 -0.136 0.000 2.576 400 M HA 0.415 4.895 4.480 -0.000 0.000 0.322 400 M C 1.326 177.570 176.300 -0.093 0.000 1.184 400 M CA -0.208 55.037 55.300 -0.093 0.000 0.967 400 M CB 0.274 32.846 32.600 -0.047 0.000 1.372 400 M HN -0.330 nan 8.290 nan 0.000 0.509 401 S N 1.326 116.936 115.700 -0.149 0.000 2.400 401 S HA -0.016 4.454 4.470 -0.000 0.000 0.232 401 S C 1.892 176.463 174.600 -0.048 0.000 1.025 401 S CA 1.706 59.852 58.200 -0.089 0.000 0.993 401 S CB -0.595 62.522 63.200 -0.138 0.000 0.808 401 S HN 0.804 nan 8.310 nan 0.000 0.478 402 G N -0.164 108.599 108.800 -0.062 0.000 2.396 402 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 402 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 402 G C 1.733 176.635 174.900 0.003 0.000 1.166 402 G CA 0.871 45.964 45.100 -0.012 0.000 0.793 402 G HN 0.602 nan 8.290 nan 0.000 0.533 403 C N 1.260 120.546 119.300 -0.024 0.000 2.413 403 C HA 0.085 4.545 4.460 -0.000 0.000 0.276 403 C C 3.397 178.388 174.990 0.003 0.000 1.236 403 C CA 1.858 60.864 59.018 -0.019 0.000 1.735 403 C CB -1.093 26.617 27.740 -0.051 0.000 2.031 403 C HN 0.535 nan 8.230 nan 0.000 0.474 404 A N 0.572 123.379 122.820 -0.022 0.000 1.917 404 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 404 A C 2.536 180.126 177.584 0.009 0.000 1.182 404 A CA 2.682 54.697 52.037 -0.036 0.000 0.633 404 A CB -1.294 17.660 19.000 -0.076 0.000 0.819 404 A HN 0.981 nan 8.150 nan 0.000 0.448 405 A N -0.761 122.073 122.820 0.023 0.000 1.877 405 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 405 A C 2.251 179.884 177.584 0.082 0.000 1.186 405 A CA 1.781 53.843 52.037 0.042 0.000 0.620 405 A CB -1.023 18.011 19.000 0.057 0.000 0.822 405 A HN 0.414 nan 8.150 nan 0.000 0.443 406 V N 0.176 120.155 119.914 0.109 0.000 2.332 406 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 406 V C 2.587 178.788 176.094 0.178 0.000 1.055 406 V CA 2.049 64.471 62.300 0.202 0.000 1.038 406 V CB -0.714 31.229 31.823 0.201 0.000 0.651 406 V HN 0.572 nan 8.190 nan 0.000 0.450 407 L N 0.054 121.343 121.223 0.110 0.000 2.046 407 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 407 L C 2.623 179.550 176.870 0.095 0.000 1.077 407 L CA 1.703 56.596 54.840 0.088 0.000 0.747 407 L CB -1.114 41.066 42.059 0.201 0.000 0.896 407 L HN 0.478 nan 8.230 nan 0.000 0.432 408 G N -1.042 107.851 108.800 0.155 0.000 2.418 408 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 408 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 408 G C 1.803 176.754 174.900 0.086 0.000 1.158 408 G CA 0.808 45.989 45.100 0.134 0.000 0.771 408 G HN 0.470 nan 8.290 nan 0.000 0.545 409 C N 1.012 120.358 119.300 0.077 0.000 2.425 409 C HA 0.205 4.665 4.460 -0.000 0.000 0.277 409 C C 3.407 178.432 174.990 0.058 0.000 1.280 409 C CA 1.485 60.574 59.018 0.118 0.000 1.744 409 C CB -1.050 26.837 27.740 0.245 0.000 1.989 409 C HN 0.526 nan 8.230 nan 0.000 0.491 410 A N -1.164 121.490 122.820 -0.276 0.000 1.969 410 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 410 A C 1.984 179.351 177.584 -0.360 0.000 1.169 410 A CA 1.716 53.202 52.037 -0.920 0.000 0.635 410 A CB -1.071 17.128 19.000 -1.336 0.000 0.810 410 A HN 0.822 nan 8.150 nan 0.000 0.445 411 Y N 0.224 120.372 120.300 -0.252 0.000 2.114 411 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 411 Y C 2.536 178.417 175.900 -0.033 0.000 1.143 411 Y CA 1.747 59.762 58.100 -0.141 0.000 1.135 411 Y CB -0.869 37.505 38.460 -0.144 0.000 0.980 411 Y HN 0.353 nan 8.280 nan 0.000 0.499 412 C N -0.577 118.647 119.300 -0.126 0.000 2.413 412 C HA -0.166 4.294 4.460 -0.000 0.000 0.276 412 C C 2.808 177.706 174.990 -0.154 0.000 1.236 412 C CA 1.182 60.140 59.018 -0.101 0.000 1.735 412 C CB -1.288 26.524 27.740 0.121 0.000 2.031 412 C HN 0.529 nan 8.230 nan 0.000 0.474 413 V N 1.288 121.123 119.914 -0.132 0.000 2.358 413 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 413 V C 2.662 178.512 176.094 -0.406 0.000 1.047 413 V CA 2.352 64.515 62.300 -0.229 0.000 1.035 413 V CB -1.470 30.311 31.823 -0.070 0.000 0.658 413 V HN 0.660 nan 8.190 nan 0.000 0.452 414 G N -0.595 108.041 108.800 -0.272 0.000 2.448 414 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.219 414 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.219 414 G C 1.647 176.464 174.900 -0.138 0.000 1.127 414 G CA 1.515 46.539 45.100 -0.128 0.000 0.766 414 G HN 0.499 nan 8.290 nan 0.000 0.552 415 T N 1.058 115.445 114.554 -0.279 0.000 2.814 415 T HA 0.085 4.435 4.350 -0.000 0.000 0.254 415 T C 2.351 176.977 174.700 -0.122 0.000 1.037 415 T CA 0.398 62.356 62.100 -0.237 0.000 1.143 415 T CB -0.173 68.448 68.868 -0.412 0.000 0.866 415 T HN 0.122 nan 8.240 nan 0.000 0.431 416 L N 0.543 121.692 121.223 -0.124 0.000 2.362 416 L HA 0.104 4.444 4.340 -0.000 0.000 0.219 416 L C 0.536 177.383 176.870 -0.039 0.000 1.134 416 L CA 0.564 55.369 54.840 -0.058 0.000 0.807 416 L CB -0.583 41.462 42.059 -0.025 0.000 0.927 416 L HN 0.283 nan 8.230 nan 0.000 0.447 417 K N -0.086 120.276 120.400 -0.064 0.000 3.689 417 K HA -0.150 4.170 4.320 -0.000 0.000 0.276 417 K C -2.159 174.504 176.600 0.106 0.000 0.932 417 K CA -0.233 56.108 56.287 0.090 0.000 0.758 417 K CB -1.425 31.166 32.500 0.152 0.000 1.500 417 K HN 0.276 nan 8.250 nan 0.000 0.448 418 P HA 0.045 nan 4.420 nan 0.000 0.272 418 P C -0.156 177.242 177.300 0.164 0.000 1.230 418 P CA 0.120 63.251 63.100 0.051 0.000 0.788 418 P CB 0.734 32.424 31.700 -0.017 0.000 0.949 419 E N 0.656 120.916 120.200 0.099 0.000 2.280 419 E HA 0.173 4.523 4.350 -0.000 0.000 0.264 419 E C 0.090 176.736 176.600 0.077 0.000 1.064 419 E CA -0.664 55.790 56.400 0.090 0.000 0.900 419 E CB 0.254 29.982 29.700 0.047 0.000 1.123 419 E HN 0.365 nan 8.360 nan 0.000 0.418 420 N N -0.513 118.220 118.700 0.056 0.000 2.747 420 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 420 N C -1.240 174.292 175.510 0.036 0.000 1.107 420 N CA 0.593 53.661 53.050 0.031 0.000 0.707 420 N CB -1.202 37.295 38.487 0.017 0.000 1.054 420 N HN 0.189 nan 8.380 nan 0.000 0.555 421 V N -0.270 119.687 119.914 0.072 0.000 2.888 421 V HA 0.454 4.574 4.120 -0.000 0.000 0.309 421 V C -0.957 175.197 176.094 0.100 0.000 1.114 421 V CA -0.733 61.616 62.300 0.081 0.000 0.940 421 V CB 2.541 34.417 31.823 0.089 0.000 1.021 421 V HN 0.201 nan 8.190 nan 0.000 0.426 422 E N 5.148 125.380 120.200 0.053 0.000 2.199 422 E HA 0.637 4.987 4.350 -0.000 0.000 0.265 422 E C -1.562 175.018 176.600 -0.033 0.000 0.882 422 E CA -0.581 55.822 56.400 0.005 0.000 0.759 422 E CB 1.667 31.355 29.700 -0.020 0.000 1.148 422 E HN 0.649 nan 8.360 nan 0.000 0.412 423 I N 4.134 124.650 120.570 -0.091 0.000 2.436 423 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 423 I C -0.467 175.391 176.117 -0.432 0.000 1.010 423 I CA -0.850 60.297 61.300 -0.256 0.000 1.098 423 I CB 1.516 39.303 38.000 -0.356 0.000 1.266 423 I HN 0.439 nan 8.210 nan 0.000 0.434 424 H N 6.218 125.187 119.070 -0.167 0.000 2.476 424 H HA 0.402 4.958 4.556 -0.000 0.000 0.328 424 H C -1.236 173.992 175.328 -0.166 0.000 1.073 424 H CA -0.431 55.627 56.048 0.017 0.000 1.229 424 H CB 1.577 31.412 29.762 0.121 0.000 1.432 424 H HN 0.356 nan 8.280 nan 0.000 0.477 425 F N 3.833 123.965 119.950 0.303 0.000 2.361 425 F HA 0.318 4.845 4.527 -0.000 0.000 0.364 425 F C 0.110 175.989 175.800 0.132 0.000 1.117 425 F CA -0.540 57.574 58.000 0.190 0.000 1.071 425 F CB 0.905 40.004 39.000 0.166 0.000 1.188 425 F HN 0.159 nan 8.300 nan 0.000 0.464 426 L N 2.524 123.841 121.223 0.156 0.000 2.334 426 L HA 0.712 5.052 4.340 -0.000 0.000 0.276 426 L C -0.167 176.555 176.870 -0.247 0.000 1.014 426 L CA -0.722 54.074 54.840 -0.072 0.000 0.815 426 L CB 2.159 44.207 42.059 -0.018 0.000 1.268 426 L HN 0.525 nan 8.230 nan 0.000 0.428 427 S N 1.391 116.715 115.700 -0.627 0.000 2.649 427 S HA 0.608 5.078 4.470 -0.000 0.000 0.274 427 S C -0.677 173.285 174.600 -1.064 0.000 1.176 427 S CA -0.490 57.341 58.200 -0.615 0.000 0.988 427 S CB 1.570 64.600 63.200 -0.282 0.000 1.071 427 S HN 0.679 nan 8.310 nan 0.000 0.478 428 A N 4.671 126.927 122.820 -0.940 0.000 2.671 428 A HA 0.547 4.867 4.320 -0.000 0.000 0.306 428 A C -0.050 177.300 177.584 -0.391 0.000 1.473 428 A CA -0.252 51.206 52.037 -0.965 0.000 1.155 428 A CB -0.458 17.898 19.000 -1.075 0.000 1.123 428 A HN 0.749 nan 8.150 nan 0.000 0.545 429 V N 2.634 122.507 119.914 -0.069 0.000 2.509 429 V HA 0.498 4.618 4.120 -0.000 0.000 0.284 429 V C 0.582 176.844 176.094 0.280 0.000 1.047 429 V CA -0.125 62.223 62.300 0.080 0.000 0.952 429 V CB 0.098 31.939 31.823 0.031 0.000 0.988 429 V HN 1.201 nan 8.190 nan 0.000 0.469 430 C N 2.208 121.625 119.300 0.196 0.000 3.266 430 C HA 0.761 5.221 4.460 -0.000 0.000 0.369 430 C C -0.852 174.203 174.990 0.109 0.000 1.580 430 C CA -0.913 58.198 59.018 0.155 0.000 1.165 430 C CB 1.665 29.494 27.740 0.148 0.000 1.835 430 C HN 0.846 nan 8.230 nan 0.000 0.433 431 E N 0.873 121.144 120.200 0.118 0.000 2.210 431 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 431 E C -1.450 175.222 176.600 0.120 0.000 0.883 431 E CA -0.260 56.227 56.400 0.145 0.000 0.761 431 E CB 1.324 31.164 29.700 0.234 0.000 1.156 431 E HN 0.612 nan 8.360 nan 0.000 0.412 432 N N 5.177 123.937 118.700 0.101 0.000 2.500 432 N HA 0.198 4.938 4.740 -0.000 0.000 0.236 432 N C -1.067 174.507 175.510 0.106 0.000 1.022 432 N CA 0.001 53.104 53.050 0.088 0.000 0.935 432 N CB 0.327 38.844 38.487 0.050 0.000 1.147 432 N HN 0.439 nan 8.380 nan 0.000 0.512 433 M N 1.396 121.062 119.600 0.110 0.000 2.755 433 M HA 0.477 4.957 4.480 -0.000 0.000 0.298 433 M C -0.638 175.653 176.300 -0.014 0.000 1.251 433 M CA -1.043 54.307 55.300 0.085 0.000 0.817 433 M CB 1.611 34.269 32.600 0.097 0.000 1.760 433 M HN -0.067 nan 8.290 nan 0.000 0.473 434 V N 0.616 120.473 119.914 -0.096 0.000 2.398 434 V HA 0.729 4.849 4.120 -0.000 0.000 0.286 434 V C -0.132 175.854 176.094 -0.180 0.000 1.026 434 V CA -0.272 61.845 62.300 -0.305 0.000 0.868 434 V CB 1.429 33.011 31.823 -0.400 0.000 0.982 434 V HN 0.955 nan 8.190 nan 0.000 0.443 435 S N 2.981 118.606 115.700 -0.125 0.000 2.587 435 S HA 0.342 4.812 4.470 -0.000 0.000 0.269 435 S C 0.574 175.256 174.600 0.136 0.000 1.154 435 S CA -0.289 57.918 58.200 0.013 0.000 0.824 435 S CB 1.753 64.969 63.200 0.027 0.000 1.118 435 S HN 0.857 nan 8.310 nan 0.000 0.462 436 K N 1.427 121.894 120.400 0.111 0.000 2.360 436 K HA 0.007 4.326 4.320 -0.000 0.000 0.201 436 K C 0.770 177.440 176.600 0.117 0.000 1.046 436 K CA 1.844 58.207 56.287 0.126 0.000 0.945 436 K CB -0.574 31.967 32.500 0.068 0.000 0.750 436 K HN 0.533 nan 8.250 nan 0.000 0.464 437 N N 0.502 119.265 118.700 0.104 0.000 2.280 437 N HA 0.041 4.781 4.740 -0.000 0.000 0.192 437 N C -0.617 174.975 175.510 0.137 0.000 1.109 437 N CA -0.343 52.761 53.050 0.090 0.000 0.855 437 N CB 0.589 39.105 38.487 0.048 0.000 0.974 437 N HN 0.037 nan 8.380 nan 0.000 0.482 438 S N 0.890 116.721 115.700 0.218 0.000 2.579 438 S HA 0.007 4.477 4.470 -0.000 0.000 0.275 438 S C 0.020 174.828 174.600 0.346 0.000 1.345 438 S CA -0.665 57.718 58.200 0.306 0.000 1.031 438 S CB 0.119 63.533 63.200 0.357 0.000 0.892 438 S HN 0.315 nan 8.310 nan 0.000 0.529 439 Y N 1.002 121.369 120.300 0.112 0.000 2.426 439 Y HA 0.507 5.057 4.550 -0.000 0.000 0.344 439 Y C 0.272 176.234 175.900 0.103 0.000 1.256 439 Y CA -1.043 57.102 58.100 0.075 0.000 1.451 439 Y CB 0.488 38.978 38.460 0.049 0.000 1.342 439 Y HN 0.431 nan 8.280 nan 0.000 0.600 440 R N 1.842 122.275 120.500 -0.112 0.000 2.803 440 R HA 0.411 4.751 4.340 -0.000 0.000 0.276 440 R C -2.822 173.293 176.300 -0.309 0.000 0.978 440 R CA -2.288 53.662 56.100 -0.249 0.000 0.939 440 R CB 1.549 31.705 30.300 -0.239 0.000 1.179 440 R HN 0.466 nan 8.270 nan 0.000 0.472 441 P HA -0.049 nan 4.420 nan 0.000 0.261 441 P C 0.491 177.707 177.300 -0.139 0.000 1.173 441 P CA 1.147 64.127 63.100 -0.199 0.000 0.760 441 P CB 0.554 32.170 31.700 -0.141 0.000 0.783 442 G N 2.178 110.922 108.800 -0.094 0.000 2.279 442 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.223 442 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.223 442 G C -0.003 174.878 174.900 -0.032 0.000 1.015 442 G CA -0.295 44.771 45.100 -0.057 0.000 0.621 442 G HN 0.509 nan 8.290 nan 0.000 0.506 443 D N 0.781 121.163 120.400 -0.029 0.000 2.506 443 D HA 0.370 5.010 4.640 -0.000 0.000 0.234 443 D C 0.799 177.136 176.300 0.063 0.000 1.143 443 D CA 0.569 54.584 54.000 0.025 0.000 0.871 443 D CB 0.608 41.455 40.800 0.079 0.000 1.190 443 D HN 0.412 nan 8.370 nan 0.000 0.459 444 I N 3.167 123.776 120.570 0.064 0.000 2.378 444 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 444 I C 0.305 176.479 176.117 0.094 0.000 0.992 444 I CA -0.693 60.660 61.300 0.087 0.000 1.154 444 I CB 0.869 38.916 38.000 0.079 0.000 1.315 444 I HN 0.204 nan 8.210 nan 0.000 0.448 445 I N 1.778 122.418 120.570 0.117 0.000 3.002 445 I HA 0.673 4.843 4.170 -0.000 0.000 0.310 445 I C -0.858 175.327 176.117 0.113 0.000 1.087 445 I CA -0.522 60.843 61.300 0.108 0.000 1.017 445 I CB 2.561 40.631 38.000 0.116 0.000 1.226 445 I HN 0.276 nan 8.210 nan 0.000 0.443 446 T N 2.898 117.509 114.554 0.096 0.000 2.809 446 T HA 0.673 5.023 4.350 -0.000 0.000 0.284 446 T C 0.083 174.846 174.700 0.105 0.000 0.992 446 T CA -0.399 61.762 62.100 0.102 0.000 0.957 446 T CB 1.420 70.334 68.868 0.076 0.000 0.942 446 T HN 0.855 nan 8.240 nan 0.000 0.439 447 A N 2.147 125.055 122.820 0.147 0.000 2.327 447 A HA 0.505 4.825 4.320 -0.000 0.000 0.255 447 A C 1.595 179.250 177.584 0.119 0.000 1.099 447 A CA -0.252 51.868 52.037 0.137 0.000 0.801 447 A CB 0.032 19.166 19.000 0.223 0.000 1.062 447 A HN 0.925 nan 8.150 nan 0.000 0.496 448 S N 0.111 115.871 115.700 0.100 0.000 2.555 448 S HA -0.121 4.349 4.470 -0.000 0.000 0.230 448 S C 0.808 175.451 174.600 0.072 0.000 0.978 448 S CA 0.910 59.156 58.200 0.077 0.000 0.934 448 S CB -0.504 62.736 63.200 0.067 0.000 0.766 448 S HN 0.855 nan 8.310 nan 0.000 0.533 449 N N 0.910 119.672 118.700 0.103 0.000 2.268 449 N HA 0.243 4.983 4.740 -0.000 0.000 0.204 449 N C 1.151 176.683 175.510 0.037 0.000 1.124 449 N CA 0.413 53.498 53.050 0.059 0.000 0.838 449 N CB -0.354 38.164 38.487 0.053 0.000 0.994 449 N HN 0.472 nan 8.380 nan 0.000 0.489 450 G N 0.255 109.090 108.800 0.058 0.000 2.184 450 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 450 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 450 G C -0.199 174.734 174.900 0.055 0.000 0.975 450 G CA 0.287 45.415 45.100 0.047 0.000 0.642 450 G HN 0.480 nan 8.290 nan 0.000 0.536 451 K N 2.048 122.494 120.400 0.077 0.000 2.368 451 K HA 0.406 4.726 4.320 -0.000 0.000 0.282 451 K C 0.931 177.619 176.600 0.147 0.000 1.035 451 K CA 0.589 56.921 56.287 0.074 0.000 0.973 451 K CB 0.591 33.086 32.500 -0.008 0.000 0.957 451 K HN 0.409 nan 8.250 nan 0.000 0.474 452 T N 0.343 114.967 114.554 0.116 0.000 2.889 452 T HA 0.534 4.884 4.350 -0.000 0.000 0.291 452 T C 0.192 175.000 174.700 0.180 0.000 0.995 452 T CA -0.738 61.443 62.100 0.135 0.000 1.092 452 T CB 0.502 69.433 68.868 0.104 0.000 0.954 452 T HN 0.361 nan 8.240 nan 0.000 0.506 453 I N 1.553 122.243 120.570 0.200 0.000 2.499 453 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 453 I C 0.035 176.259 176.117 0.179 0.000 1.048 453 I CA -0.783 60.665 61.300 0.247 0.000 1.062 453 I CB 2.251 40.450 38.000 0.331 0.000 1.238 453 I HN 0.745 nan 8.210 nan 0.000 0.426 454 E N 5.710 126.006 120.200 0.159 0.000 2.152 454 E HA 0.297 4.647 4.350 -0.000 0.000 0.285 454 E C -1.039 175.611 176.600 0.083 0.000 1.043 454 E CA -0.570 55.900 56.400 0.117 0.000 0.839 454 E CB 1.175 30.946 29.700 0.117 0.000 1.069 454 E HN 0.360 nan 8.360 nan 0.000 0.399 455 V N 5.146 125.099 119.914 0.066 0.000 2.415 455 V HA 0.117 4.237 4.120 -0.000 0.000 0.267 455 V C 1.182 177.260 176.094 -0.027 0.000 1.042 455 V CA 0.644 62.959 62.300 0.026 0.000 1.000 455 V CB 1.088 32.934 31.823 0.039 0.000 1.015 455 V HN 0.936 nan 8.190 nan 0.000 0.478 456 G N 3.953 112.730 108.800 -0.037 0.000 2.662 456 G HA2 0.015 3.975 3.960 -0.000 0.000 0.212 456 G HA3 0.015 3.975 3.960 -0.000 0.000 0.212 456 G C 0.564 175.424 174.900 -0.066 0.000 1.141 456 G CA 0.089 45.164 45.100 -0.043 0.000 0.797 456 G HN 0.599 nan 8.290 nan 0.000 0.531 457 N N -0.123 118.528 118.700 -0.082 0.000 2.578 457 N HA 0.042 4.782 4.740 -0.000 0.000 0.282 457 N C 1.010 176.464 175.510 -0.094 0.000 1.119 457 N CA 0.340 53.340 53.050 -0.083 0.000 0.948 457 N CB 1.365 39.817 38.487 -0.059 0.000 1.546 457 N HN -0.019 nan 8.380 nan 0.000 0.525 458 T N -0.753 113.710 114.554 -0.153 0.000 3.007 458 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 458 T C 0.997 175.724 174.700 0.045 0.000 1.107 458 T CA 1.033 63.025 62.100 -0.181 0.000 1.118 458 T CB 0.060 68.706 68.868 -0.371 0.000 0.889 458 T HN 0.373 nan 8.240 nan 0.000 0.506 459 D N 1.607 122.008 120.400 0.001 0.000 2.355 459 D HA 0.217 4.857 4.640 -0.000 0.000 0.218 459 D C 1.388 177.692 176.300 0.006 0.000 1.004 459 D CA 0.260 54.264 54.000 0.008 0.000 0.880 459 D CB -0.359 40.433 40.800 -0.014 0.000 0.911 459 D HN 0.534 nan 8.370 nan 0.000 0.528 460 A N 0.916 123.735 122.820 -0.002 0.000 2.929 460 A HA 0.096 4.416 4.320 -0.000 0.000 0.279 460 A C 1.594 179.166 177.584 -0.021 0.000 1.418 460 A CA -0.223 51.791 52.037 -0.039 0.000 1.035 460 A CB -0.409 18.533 19.000 -0.097 0.000 1.047 460 A HN 0.244 nan 8.150 nan 0.000 0.609 461 E N 0.081 120.306 120.200 0.041 0.000 2.158 461 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 461 E C 1.657 178.257 176.600 -0.000 0.000 0.982 461 E CA 1.309 57.748 56.400 0.065 0.000 0.823 461 E CB -0.948 28.811 29.700 0.097 0.000 0.766 461 E HN 0.354 nan 8.360 nan 0.000 0.468 462 G N 2.822 111.615 108.800 -0.012 0.000 2.476 462 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.218 462 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.218 462 G C 1.896 176.787 174.900 -0.015 0.000 1.164 462 G CA 1.645 46.736 45.100 -0.016 0.000 0.768 462 G HN 0.492 nan 8.290 nan 0.000 0.560 463 R N 0.192 120.672 120.500 -0.034 0.000 2.189 463 R HA 0.205 4.545 4.340 -0.000 0.000 0.218 463 R C 2.232 178.571 176.300 0.066 0.000 1.074 463 R CA 0.796 56.902 56.100 0.010 0.000 0.991 463 R CB -0.493 29.770 30.300 -0.062 0.000 0.883 463 R HN 0.395 nan 8.270 nan 0.000 0.457 464 L N 1.654 122.865 121.223 -0.020 0.000 2.072 464 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 464 L C 2.773 179.632 176.870 -0.018 0.000 1.079 464 L CA 1.822 56.661 54.840 -0.002 0.000 0.752 464 L CB -0.719 41.331 42.059 -0.016 0.000 0.906 464 L HN 0.418 nan 8.230 nan 0.000 0.436 465 T N -1.787 112.765 114.554 -0.003 0.000 2.777 465 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 465 T C 1.890 176.532 174.700 -0.097 0.000 1.040 465 T CA 0.897 62.987 62.100 -0.016 0.000 1.141 465 T CB -0.583 68.277 68.868 -0.013 0.000 0.868 465 T HN 0.180 nan 8.240 nan 0.000 0.444 466 L N 1.149 122.333 121.223 -0.066 0.000 2.083 466 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 466 L C 3.366 180.171 176.870 -0.108 0.000 1.083 466 L CA 1.146 55.954 54.840 -0.053 0.000 0.752 466 L CB -0.858 41.205 42.059 0.006 0.000 0.899 466 L HN 0.399 nan 8.230 nan 0.000 0.433 467 A N -0.056 122.627 122.820 -0.229 0.000 1.883 467 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 467 A C 2.022 179.402 177.584 -0.340 0.000 1.186 467 A CA 2.198 53.868 52.037 -0.611 0.000 0.624 467 A CB -0.587 17.626 19.000 -1.311 0.000 0.822 467 A HN 0.357 nan 8.150 nan 0.000 0.444 468 D N -0.316 119.966 120.400 -0.196 0.000 2.117 468 D HA -0.023 4.617 4.640 -0.000 0.000 0.198 468 D C 2.255 178.568 176.300 0.022 0.000 0.982 468 D CA 1.450 55.423 54.000 -0.045 0.000 0.828 468 D CB -0.354 40.462 40.800 0.027 0.000 0.967 468 D HN 0.409 nan 8.370 nan 0.000 0.464 469 A N 0.525 123.361 122.820 0.027 0.000 1.972 469 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 469 A C 2.373 180.053 177.584 0.159 0.000 1.169 469 A CA 0.789 52.926 52.037 0.166 0.000 0.635 469 A CB -0.587 18.450 19.000 0.062 0.000 0.810 469 A HN 0.211 nan 8.150 nan 0.000 0.446 470 L N -0.514 120.750 121.223 0.068 0.000 2.179 470 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 470 L C 2.623 179.533 176.870 0.067 0.000 1.096 470 L CA 1.126 56.000 54.840 0.058 0.000 0.779 470 L CB -0.432 41.604 42.059 -0.039 0.000 0.922 470 L HN 0.403 nan 8.230 nan 0.000 0.443 471 V N -1.609 118.354 119.914 0.081 0.000 2.515 471 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 471 V C 2.232 178.366 176.094 0.066 0.000 1.058 471 V CA 1.513 63.858 62.300 0.074 0.000 1.064 471 V CB -0.608 31.273 31.823 0.097 0.000 0.675 471 V HN 0.474 nan 8.190 nan 0.000 0.461 472 Y N 1.423 121.696 120.300 -0.045 0.000 2.200 472 Y HA 0.003 4.553 4.550 -0.000 0.000 0.290 472 Y C 2.550 178.408 175.900 -0.070 0.000 1.137 472 Y CA 2.173 60.219 58.100 -0.090 0.000 1.163 472 Y CB -0.572 37.780 38.460 -0.179 0.000 0.988 472 Y HN 0.339 nan 8.280 nan 0.000 0.518 473 A N 0.208 123.155 122.820 0.211 0.000 1.883 473 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 473 A C 2.162 179.740 177.584 -0.010 0.000 1.186 473 A CA 2.035 54.130 52.037 0.098 0.000 0.624 473 A CB -0.944 18.142 19.000 0.144 0.000 0.822 473 A HN 0.639 nan 8.150 nan 0.000 0.444 474 E N -0.184 120.018 120.200 0.002 0.000 2.150 474 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 474 E C 1.801 178.360 176.600 -0.068 0.000 0.985 474 E CA 1.162 57.551 56.400 -0.019 0.000 0.814 474 E CB -0.085 29.606 29.700 -0.014 0.000 0.752 474 E HN 0.586 nan 8.360 nan 0.000 0.466 475 K N 0.054 120.385 120.400 -0.114 0.000 2.442 475 K HA -0.082 4.238 4.320 -0.000 0.000 0.198 475 K C 1.773 178.258 176.600 -0.191 0.000 1.044 475 K CA 0.516 56.709 56.287 -0.157 0.000 0.948 475 K CB 0.050 32.427 32.500 -0.205 0.000 0.762 475 K HN 0.267 nan 8.250 nan 0.000 0.472 476 L N -0.295 120.798 121.223 -0.218 0.000 2.478 476 L HA 0.038 4.378 4.340 -0.000 0.000 0.223 476 L C 1.060 177.858 176.870 -0.119 0.000 1.140 476 L CA 0.397 55.099 54.840 -0.230 0.000 0.842 476 L CB -0.216 41.611 42.059 -0.387 0.000 0.953 476 L HN 0.348 nan 8.230 nan 0.000 0.452 477 G N 1.058 109.811 108.800 -0.077 0.000 2.198 477 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 477 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 477 G C 0.289 175.181 174.900 -0.013 0.000 1.042 477 G CA 0.252 45.329 45.100 -0.038 0.000 0.791 477 G HN 0.246 nan 8.290 nan 0.000 0.502 478 V N -3.442 116.473 119.914 0.001 0.000 3.264 478 V HA 0.600 4.720 4.120 -0.000 0.000 0.304 478 V C 1.172 177.257 176.094 -0.015 0.000 1.086 478 V CA 0.393 62.712 62.300 0.032 0.000 1.090 478 V CB 1.199 33.078 31.823 0.094 0.000 1.112 478 V HN 0.068 nan 8.190 nan 0.000 0.472 479 D N -0.611 119.736 120.400 -0.087 0.000 2.240 479 D HA 0.104 4.744 4.640 -0.000 0.000 0.206 479 D C -0.373 175.764 176.300 -0.271 0.000 0.963 479 D CA 1.609 55.442 54.000 -0.279 0.000 0.863 479 D CB 0.184 40.656 40.800 -0.547 0.000 0.973 479 D HN 0.651 nan 8.370 nan 0.000 0.501 480 Y N -0.106 120.277 120.300 0.137 0.000 2.421 480 Y HA 0.460 5.010 4.550 -0.000 0.000 0.339 480 Y C -0.161 175.849 175.900 0.184 0.000 0.996 480 Y CA -0.966 57.240 58.100 0.177 0.000 1.046 480 Y CB 1.620 40.240 38.460 0.267 0.000 1.226 480 Y HN -0.298 nan 8.280 nan 0.000 0.445 481 I N 4.023 124.817 120.570 0.372 0.000 2.389 481 I HA 0.528 4.698 4.170 -0.000 0.000 0.288 481 I C -0.965 175.310 176.117 0.264 0.000 0.999 481 I CA -0.939 60.556 61.300 0.325 0.000 1.129 481 I CB 1.432 39.655 38.000 0.371 0.000 1.288 481 I HN 0.233 nan 8.210 nan 0.000 0.444 482 V N 5.000 125.001 119.914 0.146 0.000 2.487 482 V HA 0.299 4.419 4.120 -0.000 0.000 0.298 482 V C -0.588 175.559 176.094 0.088 0.000 1.028 482 V CA -0.636 61.650 62.300 -0.023 0.000 0.860 482 V CB 1.899 33.577 31.823 -0.241 0.000 0.991 482 V HN 0.843 nan 8.190 nan 0.000 0.427 483 D N 3.995 124.482 120.400 0.145 0.000 2.217 483 D HA 0.680 5.320 4.640 -0.000 0.000 0.248 483 D C -0.554 175.831 176.300 0.141 0.000 1.008 483 D CA -0.577 53.551 54.000 0.212 0.000 0.914 483 D CB 2.435 43.457 40.800 0.371 0.000 1.182 483 D HN 0.536 nan 8.370 nan 0.000 0.451 484 I N 0.553 121.194 120.570 0.119 0.000 2.534 484 I HA 0.700 4.870 4.170 -0.000 0.000 0.288 484 I C -1.846 174.314 176.117 0.072 0.000 1.077 484 I CA -0.572 60.767 61.300 0.066 0.000 1.051 484 I CB 1.311 39.340 38.000 0.047 0.000 1.234 484 I HN 0.782 nan 8.210 nan 0.000 0.425 485 A N 3.524 126.380 122.820 0.060 0.000 2.547 485 A HA 0.588 4.908 4.320 -0.000 0.000 0.297 485 A C -0.471 177.111 177.584 -0.004 0.000 1.056 485 A CA -0.438 51.633 52.037 0.056 0.000 0.688 485 A CB 1.442 20.548 19.000 0.176 0.000 1.282 485 A HN 0.688 nan 8.150 nan 0.000 0.400 486 T N 1.131 115.617 114.554 -0.113 0.000 3.688 486 T HA 0.356 4.706 4.350 -0.000 0.000 0.307 486 T C 0.651 175.311 174.700 -0.067 0.000 1.382 486 T CA -0.139 61.856 62.100 -0.176 0.000 1.136 486 T CB -0.191 68.332 68.868 -0.575 0.000 1.207 486 T HN 0.499 nan 8.240 nan 0.000 0.854 487 L N 2.993 124.243 121.223 0.045 0.000 2.145 487 L HA 0.317 4.657 4.340 -0.000 0.000 0.201 487 L C 1.187 178.098 176.870 0.069 0.000 1.075 487 L CA 1.292 56.178 54.840 0.076 0.000 0.773 487 L CB -0.029 42.135 42.059 0.176 0.000 0.936 487 L HN 0.865 nan 8.230 nan 0.000 0.451 488 T N -4.511 110.104 114.554 0.100 0.000 2.921 488 T HA 0.504 4.854 4.350 -0.000 0.000 0.297 488 T C 0.862 175.646 174.700 0.141 0.000 1.013 488 T CA -0.295 61.867 62.100 0.103 0.000 0.990 488 T CB 1.374 70.302 68.868 0.099 0.000 1.023 488 T HN 0.131 nan 8.240 nan 0.000 0.447 489 G N 1.160 110.046 108.800 0.142 0.000 2.498 489 G HA2 0.100 4.060 3.960 -0.000 0.000 0.219 489 G HA3 0.100 4.060 3.960 -0.000 0.000 0.219 489 G C 1.507 176.547 174.900 0.234 0.000 1.119 489 G CA 0.488 45.697 45.100 0.181 0.000 0.766 489 G HN 1.145 nan 8.290 nan 0.000 0.552 490 A N 0.610 123.554 122.820 0.207 0.000 2.125 490 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 490 A C 2.321 180.058 177.584 0.256 0.000 1.156 490 A CA 1.374 53.558 52.037 0.245 0.000 0.671 490 A CB -0.283 18.798 19.000 0.134 0.000 0.794 490 A HN 0.304 nan 8.150 nan 0.000 0.459 491 M N -0.493 119.230 119.600 0.205 0.000 2.202 491 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 491 M C 1.910 178.277 176.300 0.113 0.000 1.063 491 M CA 1.177 56.581 55.300 0.172 0.000 1.097 491 M CB -1.324 31.371 32.600 0.158 0.000 1.382 491 M HN 0.427 nan 8.290 nan 0.000 0.413 492 L N -1.852 119.417 121.223 0.078 0.000 2.275 492 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 492 L C 1.866 178.560 176.870 -0.294 0.000 1.119 492 L CA 0.960 55.722 54.840 -0.130 0.000 0.790 492 L CB -0.533 41.372 42.059 -0.256 0.000 0.919 492 L HN 0.227 nan 8.230 nan 0.000 0.443 493 Y N -1.483 118.821 120.300 0.005 0.000 2.509 493 Y HA -0.039 4.511 4.550 -0.000 0.000 0.270 493 Y C 2.713 178.610 175.900 -0.005 0.000 1.103 493 Y CA 0.641 58.736 58.100 -0.007 0.000 1.278 493 Y CB -0.004 38.454 38.460 -0.003 0.000 1.087 493 Y HN 0.183 nan 8.280 nan 0.000 0.542 494 S N -0.516 115.267 115.700 0.138 0.000 2.357 494 S HA 0.029 4.499 4.470 -0.000 0.000 0.209 494 S C 1.609 176.206 174.600 -0.005 0.000 1.023 494 S CA 0.493 58.741 58.200 0.080 0.000 0.933 494 S CB -0.673 62.603 63.200 0.127 0.000 0.897 494 S HN 0.314 nan 8.310 nan 0.000 0.529 495 L N 1.352 122.579 121.223 0.008 0.000 2.463 495 L HA 0.349 4.689 4.340 -0.000 0.000 0.219 495 L C 1.644 178.465 176.870 -0.082 0.000 1.088 495 L CA 0.383 55.190 54.840 -0.054 0.000 0.849 495 L CB -0.779 41.304 42.059 0.039 0.000 1.012 495 L HN 0.751 nan 8.230 nan 0.000 0.468 496 G N 0.944 109.713 108.800 -0.051 0.000 2.553 496 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.242 496 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.242 496 G C 0.621 175.524 174.900 0.006 0.000 1.277 496 G CA 0.247 45.309 45.100 -0.065 0.000 0.910 496 G HN 0.243 nan 8.290 nan 0.000 0.576 497 T N -2.992 111.580 114.554 0.031 0.000 3.081 497 T HA 0.445 4.795 4.350 -0.000 0.000 0.250 497 T C 2.092 176.866 174.700 0.124 0.000 1.100 497 T CA 1.710 63.882 62.100 0.120 0.000 1.038 497 T CB 0.416 69.399 68.868 0.192 0.000 0.962 497 T HN 0.627 nan 8.240 nan 0.000 0.516 498 S N -0.181 115.592 115.700 0.121 0.000 2.468 498 S HA 0.317 4.787 4.470 -0.000 0.000 0.226 498 S C -0.469 174.403 174.600 0.454 0.000 1.051 498 S CA -0.102 58.250 58.200 0.253 0.000 0.943 498 S CB 0.015 63.362 63.200 0.245 0.000 0.810 498 S HN 0.490 nan 8.310 nan 0.000 0.509 499 Y N 1.281 121.602 120.300 0.036 0.000 2.352 499 Y HA 0.721 5.271 4.550 -0.000 0.000 0.339 499 Y C 0.350 176.248 175.900 -0.002 0.000 0.992 499 Y CA -2.152 55.994 58.100 0.078 0.000 1.100 499 Y CB 0.560 39.079 38.460 0.098 0.000 1.192 499 Y HN 0.079 nan 8.280 nan 0.000 0.458 500 A N 1.791 124.659 122.820 0.080 0.000 2.272 500 A HA 0.706 5.026 4.320 -0.000 0.000 0.275 500 A C 0.493 178.144 177.584 0.110 0.000 1.096 500 A CA 0.044 52.057 52.037 -0.040 0.000 0.822 500 A CB 0.019 18.904 19.000 -0.191 0.000 1.088 500 A HN 0.880 nan 8.150 nan 0.000 0.495 501 G N -1.111 107.741 108.800 0.088 0.000 2.356 501 G HA2 0.519 4.479 3.960 -0.000 0.000 0.322 501 G HA3 0.519 4.479 3.960 -0.000 0.000 0.322 501 G C -1.040 173.840 174.900 -0.032 0.000 1.125 501 G CA -0.250 44.883 45.100 0.056 0.000 0.885 501 G HN 1.143 nan 8.290 nan 0.000 0.467 502 V N 3.129 122.954 119.914 -0.149 0.000 2.459 502 V HA 0.821 4.941 4.120 -0.000 0.000 0.295 502 V C -1.187 174.772 176.094 -0.225 0.000 1.029 502 V CA -0.891 61.323 62.300 -0.143 0.000 0.874 502 V CB 0.870 32.592 31.823 -0.168 0.000 0.985 502 V HN 0.541 nan 8.190 nan 0.000 0.438 503 F N 4.464 124.396 119.950 -0.030 0.000 2.561 503 F HA 0.967 5.494 4.527 -0.000 0.000 0.321 503 F C 0.707 176.353 175.800 -0.257 0.000 1.065 503 F CA 0.016 58.048 58.000 0.052 0.000 0.934 503 F CB 2.537 41.638 39.000 0.170 0.000 1.215 503 F HN 0.779 nan 8.300 nan 0.000 0.471 504 G N 0.631 109.425 108.800 -0.009 0.000 2.554 504 G HA2 0.252 4.212 3.960 -0.000 0.000 0.306 504 G HA3 0.252 4.212 3.960 -0.000 0.000 0.306 504 G C -1.212 173.748 174.900 0.100 0.000 1.320 504 G CA -0.848 44.067 45.100 -0.308 0.000 0.800 504 G HN 0.588 nan 8.290 nan 0.000 0.481 505 N N -0.501 118.333 118.700 0.222 0.000 2.203 505 N HA 0.110 4.850 4.740 -0.000 0.000 0.207 505 N C -0.059 175.557 175.510 0.176 0.000 1.130 505 N CA -0.295 52.937 53.050 0.304 0.000 0.861 505 N CB 0.635 39.377 38.487 0.424 0.000 1.005 505 N HN 0.454 nan 8.380 nan 0.000 0.507 506 N N 0.735 119.483 118.700 0.080 0.000 2.549 506 N HA 0.073 4.813 4.740 -0.000 0.000 0.290 506 N C -0.293 175.164 175.510 -0.088 0.000 1.122 506 N CA -0.085 52.987 53.050 0.037 0.000 0.885 506 N CB 1.543 40.079 38.487 0.082 0.000 1.455 506 N HN 0.008 nan 8.380 nan 0.000 0.521 507 E N 1.670 121.821 120.200 -0.081 0.000 2.085 507 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 507 E C 0.987 177.439 176.600 -0.247 0.000 0.994 507 E CA 1.194 57.467 56.400 -0.212 0.000 0.801 507 E CB 0.280 29.933 29.700 -0.080 0.000 0.743 507 E HN 0.683 nan 8.360 nan 0.000 0.453 508 E N 0.811 120.939 120.200 -0.120 0.000 2.051 508 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 508 E C 2.248 178.750 176.600 -0.164 0.000 0.991 508 E CA 0.741 57.081 56.400 -0.100 0.000 0.799 508 E CB -0.027 29.673 29.700 -0.000 0.000 0.748 508 E HN 0.091 nan 8.360 nan 0.000 0.449 509 L N 1.340 122.461 121.223 -0.170 0.000 2.079 509 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 509 L C 2.149 178.793 176.870 -0.377 0.000 1.081 509 L CA 1.422 56.080 54.840 -0.304 0.000 0.752 509 L CB -0.437 41.472 42.059 -0.249 0.000 0.896 509 L HN 0.211 nan 8.230 nan 0.000 0.433 510 I N -0.123 120.186 120.570 -0.435 0.000 2.179 510 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 510 I C 2.253 178.065 176.117 -0.508 0.000 1.088 510 I CA 1.187 62.129 61.300 -0.597 0.000 1.357 510 I CB -1.686 35.691 38.000 -1.039 0.000 1.051 510 I HN 0.371 nan 8.210 nan 0.000 0.409 511 N N 1.568 120.007 118.700 -0.434 0.000 2.061 511 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 511 N C 1.784 177.172 175.510 -0.203 0.000 1.030 511 N CA 1.363 54.234 53.050 -0.299 0.000 0.856 511 N CB -0.272 38.084 38.487 -0.219 0.000 1.023 511 N HN 0.434 nan 8.380 nan 0.000 0.424 512 K N 0.383 120.683 120.400 -0.165 0.000 2.032 512 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 512 K C 1.935 178.509 176.600 -0.044 0.000 1.048 512 K CA 0.795 57.053 56.287 -0.049 0.000 0.927 512 K CB -0.104 32.422 32.500 0.044 0.000 0.712 512 K HN 0.121 nan 8.250 nan 0.000 0.441 513 I N 1.587 122.028 120.570 -0.216 0.000 2.208 513 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 513 I C 2.271 178.278 176.117 -0.184 0.000 1.097 513 I CA 1.598 62.735 61.300 -0.273 0.000 1.363 513 I CB -1.153 36.608 38.000 -0.400 0.000 1.051 513 I HN 0.184 nan 8.210 nan 0.000 0.413 514 L N -0.322 120.777 121.223 -0.206 0.000 2.109 514 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 514 L C 2.637 179.439 176.870 -0.113 0.000 1.086 514 L CA 1.022 55.760 54.840 -0.171 0.000 0.760 514 L CB -0.634 41.297 42.059 -0.212 0.000 0.910 514 L HN 0.268 nan 8.230 nan 0.000 0.437 515 Q N -0.096 119.649 119.800 -0.091 0.000 2.030 515 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 515 Q C 2.427 178.411 176.000 -0.026 0.000 0.986 515 Q CA 2.131 57.905 55.803 -0.049 0.000 0.843 515 Q CB -0.079 28.640 28.738 -0.031 0.000 0.904 515 Q HN 0.412 nan 8.270 nan 0.000 0.420 516 S N 0.121 115.819 115.700 -0.003 0.000 2.419 516 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 516 S C 1.916 176.501 174.600 -0.025 0.000 1.019 516 S CA 1.138 59.352 58.200 0.023 0.000 0.982 516 S CB -0.282 62.967 63.200 0.081 0.000 0.789 516 S HN 0.325 nan 8.310 nan 0.000 0.490 517 S N 1.091 116.754 115.700 -0.061 0.000 2.355 517 S HA -0.086 4.384 4.470 -0.000 0.000 0.222 517 S C 1.896 176.443 174.600 -0.088 0.000 1.031 517 S CA 1.204 59.351 58.200 -0.087 0.000 0.993 517 S CB -0.200 62.942 63.200 -0.096 0.000 0.859 517 S HN 0.240 nan 8.310 nan 0.000 0.453 518 K N 0.696 121.053 120.400 -0.071 0.000 2.020 518 K HA -0.075 4.245 4.320 -0.000 0.000 0.212 518 K C 2.427 178.997 176.600 -0.050 0.000 1.050 518 K CA 2.181 58.431 56.287 -0.062 0.000 0.929 518 K CB -0.897 31.577 32.500 -0.043 0.000 0.714 518 K HN 0.680 nan 8.250 nan 0.000 0.443 519 T N -2.552 111.991 114.554 -0.018 0.000 3.054 519 T HA 0.001 4.351 4.350 -0.000 0.000 0.259 519 T C 1.821 176.554 174.700 0.056 0.000 1.092 519 T CA 0.902 63.015 62.100 0.020 0.000 1.121 519 T CB -0.206 68.685 68.868 0.038 0.000 0.912 519 T HN 0.166 nan 8.240 nan 0.000 0.489 520 S N 1.690 117.408 115.700 0.030 0.000 2.489 520 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 520 S C 0.900 175.495 174.600 -0.008 0.000 0.995 520 S CA 0.493 58.718 58.200 0.042 0.000 0.934 520 S CB -0.831 62.337 63.200 -0.052 0.000 0.771 520 S HN 0.651 nan 8.310 nan 0.000 0.522 521 N N 1.242 119.876 118.700 -0.110 0.000 2.776 521 N HA -0.138 4.602 4.740 -0.000 0.000 0.250 521 N C -1.282 174.102 175.510 -0.210 0.000 1.112 521 N CA 0.981 53.872 53.050 -0.266 0.000 0.733 521 N CB -1.244 36.853 38.487 -0.649 0.000 1.097 521 N HN 0.675 nan 8.380 nan 0.000 0.558 522 E N 0.732 120.815 120.200 -0.196 0.000 2.063 522 E HA 0.195 4.545 4.350 -0.000 0.000 0.265 522 E C -2.430 174.104 176.600 -0.110 0.000 0.919 522 E CA -1.788 54.441 56.400 -0.285 0.000 0.756 522 E CB 1.118 30.400 29.700 -0.696 0.000 1.120 522 E HN 0.161 nan 8.360 nan 0.000 0.414 523 P HA 0.045 nan 4.420 nan 0.000 0.271 523 P C -0.403 176.836 177.300 -0.102 0.000 1.220 523 P CA 0.002 62.947 63.100 -0.258 0.000 0.768 523 P CB 1.109 32.440 31.700 -0.614 0.000 0.848 524 V N 4.682 124.527 119.914 -0.116 0.000 2.876 524 V HA 0.495 4.615 4.120 -0.000 0.000 0.312 524 V C -0.817 175.367 176.094 0.149 0.000 1.085 524 V CA -0.593 61.743 62.300 0.060 0.000 0.945 524 V CB 3.016 34.863 31.823 0.039 0.000 1.017 524 V HN 0.664 nan 8.190 nan 0.000 0.428 525 W N 3.600 124.928 121.300 0.046 0.000 2.785 525 W HA 0.415 5.075 4.660 -0.000 0.000 0.333 525 W C -1.616 174.952 176.519 0.081 0.000 1.062 525 W CA -0.868 56.545 57.345 0.113 0.000 1.233 525 W CB 2.054 31.654 29.460 0.234 0.000 1.413 525 W HN 0.732 nan 8.180 nan 0.000 0.489 526 W N 7.646 128.645 121.300 -0.501 0.000 2.345 526 W HA 0.501 5.161 4.660 -0.000 0.000 0.308 526 W C -1.384 174.975 176.519 -0.267 0.000 1.273 526 W CA -0.749 56.359 57.345 -0.396 0.000 1.243 526 W CB 0.093 29.299 29.460 -0.424 0.000 1.260 526 W HN 0.174 nan 8.180 nan 0.000 0.509 527 L N 9.156 130.239 121.223 -0.234 0.000 2.333 527 L HA 0.561 4.901 4.340 -0.000 0.000 0.269 527 L C -1.790 174.865 176.870 -0.358 0.000 1.010 527 L CA -2.251 52.324 54.840 -0.442 0.000 0.818 527 L CB 2.297 43.970 42.059 -0.643 0.000 1.306 527 L HN 0.275 nan 8.230 nan 0.000 0.430 528 P HA 0.303 nan 4.420 nan 0.000 0.290 528 P C -0.878 176.597 177.300 0.293 0.000 1.275 528 P CA -0.371 62.722 63.100 -0.013 0.000 0.841 528 P CB 1.383 33.025 31.700 -0.097 0.000 1.042 529 I N 3.845 124.611 120.570 0.326 0.000 2.291 529 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 529 I C 0.650 176.858 176.117 0.151 0.000 1.064 529 I CA -0.428 61.069 61.300 0.329 0.000 1.269 529 I CB 0.161 38.376 38.000 0.359 0.000 1.418 529 I HN 0.122 nan 8.210 nan 0.000 0.485 530 I N 6.778 127.385 120.570 0.062 0.000 2.281 530 I HA 0.091 4.261 4.170 -0.000 0.000 0.293 530 I C 1.204 177.203 176.117 -0.197 0.000 1.085 530 I CA -0.276 60.919 61.300 -0.175 0.000 1.257 530 I CB 0.374 38.070 38.000 -0.506 0.000 1.430 530 I HN 0.563 nan 8.210 nan 0.000 0.489 531 N N 4.372 123.017 118.700 -0.091 0.000 2.205 531 N HA -0.221 4.519 4.740 -0.000 0.000 0.186 531 N C 1.614 177.087 175.510 -0.062 0.000 1.015 531 N CA 1.053 54.083 53.050 -0.034 0.000 0.862 531 N CB 0.029 38.517 38.487 0.001 0.000 0.986 531 N HN 0.610 nan 8.380 nan 0.000 0.429 532 E N -0.019 120.086 120.200 -0.158 0.000 2.219 532 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 532 E C 0.791 177.419 176.600 0.047 0.000 0.998 532 E CA 1.021 57.362 56.400 -0.098 0.000 0.818 532 E CB -0.004 29.609 29.700 -0.144 0.000 0.741 532 E HN 0.387 nan 8.360 nan 0.000 0.477 533 Y N -0.280 120.053 120.300 0.055 0.000 2.519 533 Y HA 0.063 4.613 4.550 -0.000 0.000 0.287 533 Y C 2.114 178.048 175.900 0.056 0.000 1.128 533 Y CA 0.484 58.617 58.100 0.055 0.000 1.282 533 Y CB -0.534 37.965 38.460 0.065 0.000 1.027 533 Y HN -0.007 nan 8.280 nan 0.000 0.551 534 R N 1.693 122.301 120.500 0.180 0.000 2.113 534 R HA -0.223 4.117 4.340 -0.000 0.000 0.244 534 R C 2.260 178.620 176.300 0.099 0.000 1.142 534 R CA 1.788 57.961 56.100 0.121 0.000 0.953 534 R CB -1.048 29.295 30.300 0.072 0.000 0.860 534 R HN 0.264 nan 8.270 nan 0.000 0.438 535 A N -0.736 122.137 122.820 0.088 0.000 2.024 535 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 535 A C 2.031 179.657 177.584 0.070 0.000 1.164 535 A CA 2.157 54.234 52.037 0.067 0.000 0.643 535 A CB -1.134 17.900 19.000 0.056 0.000 0.806 535 A HN 0.652 nan 8.150 nan 0.000 0.451 536 T N -2.618 111.991 114.554 0.091 0.000 3.160 536 T HA 0.209 4.559 4.350 -0.000 0.000 0.257 536 T C 1.190 175.933 174.700 0.072 0.000 1.147 536 T CA 0.775 62.917 62.100 0.069 0.000 1.064 536 T CB -0.344 68.558 68.868 0.056 0.000 0.949 536 T HN 0.339 nan 8.240 nan 0.000 0.526 537 L N 0.313 121.591 121.223 0.092 0.000 2.607 537 L HA 0.315 4.655 4.340 -0.000 0.000 0.228 537 L C 0.257 177.183 176.870 0.093 0.000 1.123 537 L CA -0.427 54.480 54.840 0.111 0.000 0.890 537 L CB -0.245 41.912 42.059 0.164 0.000 1.103 537 L HN 0.120 nan 8.230 nan 0.000 0.468 538 N N 1.574 120.312 118.700 0.063 0.000 2.416 538 N HA -0.027 4.713 4.740 -0.000 0.000 0.271 538 N C 0.170 175.701 175.510 0.035 0.000 1.245 538 N CA 0.308 53.382 53.050 0.040 0.000 0.940 538 N CB 0.783 39.283 38.487 0.021 0.000 1.175 538 N HN -0.003 nan 8.380 nan 0.000 0.483 539 S N 1.529 117.256 115.700 0.046 0.000 2.580 539 S HA 0.099 4.569 4.470 -0.000 0.000 0.274 539 S C 1.380 175.971 174.600 -0.015 0.000 1.329 539 S CA -0.458 57.769 58.200 0.045 0.000 1.036 539 S CB 1.027 64.278 63.200 0.086 0.000 0.919 539 S HN 0.532 nan 8.310 nan 0.000 0.515 540 K N 2.717 123.082 120.400 -0.057 0.000 2.155 540 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 540 K C 0.847 177.173 176.600 -0.457 0.000 1.052 540 K CA 1.729 57.856 56.287 -0.266 0.000 0.948 540 K CB -0.279 32.017 32.500 -0.339 0.000 0.728 540 K HN 0.786 nan 8.250 nan 0.000 0.448 541 Y N -0.880 119.433 120.300 0.022 0.000 2.559 541 Y HA 0.442 4.992 4.550 -0.000 0.000 0.279 541 Y C 0.920 176.837 175.900 0.029 0.000 1.117 541 Y CA 0.052 58.165 58.100 0.022 0.000 1.263 541 Y CB 0.032 38.504 38.460 0.019 0.000 1.230 541 Y HN 0.021 nan 8.280 nan 0.000 0.528 542 A N 0.064 122.982 122.820 0.163 0.000 2.242 542 A HA 0.253 4.573 4.320 -0.000 0.000 0.304 542 A C 0.618 178.251 177.584 0.081 0.000 1.100 542 A CA -0.176 51.936 52.037 0.124 0.000 0.860 542 A CB 0.167 19.251 19.000 0.140 0.000 1.168 542 A HN 0.219 nan 8.150 nan 0.000 0.503 543 D N -0.733 119.712 120.400 0.075 0.000 2.178 543 D HA 0.025 4.665 4.640 -0.000 0.000 0.201 543 D C 0.287 176.618 176.300 0.051 0.000 0.980 543 D CA 1.698 55.723 54.000 0.042 0.000 0.842 543 D CB 0.071 40.884 40.800 0.022 0.000 0.948 543 D HN 0.418 nan 8.370 nan 0.000 0.472 544 I N -0.372 120.262 120.570 0.107 0.000 2.828 544 I HA 0.108 4.278 4.170 -0.000 0.000 0.295 544 I C -1.528 174.712 176.117 0.206 0.000 1.459 544 I CA -0.751 60.637 61.300 0.147 0.000 1.015 544 I CB 1.903 39.993 38.000 0.150 0.000 1.345 544 I HN -0.342 nan 8.210 nan 0.000 0.449 545 N N 5.252 124.064 118.700 0.186 0.000 2.529 545 N HA 0.138 4.878 4.740 -0.000 0.000 0.278 545 N C 0.328 175.944 175.510 0.177 0.000 1.146 545 N CA -0.174 52.968 53.050 0.155 0.000 0.980 545 N CB 1.716 40.260 38.487 0.096 0.000 1.124 545 N HN 0.668 nan 8.380 nan 0.000 0.458 546 Q N 1.961 121.776 119.800 0.024 0.000 2.167 546 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 546 Q C 0.133 175.956 176.000 -0.294 0.000 0.970 546 Q CA 1.170 56.777 55.803 -0.327 0.000 0.855 546 Q CB 0.154 28.738 28.738 -0.258 0.000 0.911 546 Q HN 0.738 nan 8.270 nan 0.000 0.438 547 I N -3.291 117.216 120.570 -0.105 0.000 2.969 547 I HA 0.453 4.623 4.170 -0.000 0.000 0.307 547 I C -0.628 175.480 176.117 -0.014 0.000 1.149 547 I CA -1.265 59.991 61.300 -0.072 0.000 1.008 547 I CB 2.113 40.068 38.000 -0.076 0.000 1.232 547 I HN -0.240 nan 8.210 nan 0.000 0.435 548 S N 1.309 117.003 115.700 -0.010 0.000 2.513 548 S HA 0.259 4.729 4.470 -0.000 0.000 0.276 548 S C 1.059 175.646 174.600 -0.022 0.000 1.254 548 S CA 0.083 58.281 58.200 -0.004 0.000 1.053 548 S CB 0.978 64.166 63.200 -0.019 0.000 0.958 548 S HN 0.904 nan 8.310 nan 0.000 0.491 549 S N 3.098 118.790 115.700 -0.013 0.000 2.496 549 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 549 S C 1.572 176.154 174.600 -0.031 0.000 0.996 549 S CA 0.824 59.011 58.200 -0.021 0.000 0.927 549 S CB -0.316 62.877 63.200 -0.010 0.000 0.774 549 S HN 0.842 nan 8.310 nan 0.000 0.524 550 S N 0.156 115.834 115.700 -0.036 0.000 2.514 550 S HA 0.321 4.791 4.470 -0.000 0.000 0.223 550 S C 0.305 174.852 174.600 -0.089 0.000 1.046 550 S CA -0.166 58.005 58.200 -0.048 0.000 0.914 550 S CB -0.163 63.020 63.200 -0.028 0.000 0.807 550 S HN 0.245 nan 8.310 nan 0.000 0.497 551 V N 3.512 123.350 119.914 -0.127 0.000 2.383 551 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 551 V C 0.655 176.634 176.094 -0.192 0.000 1.036 551 V CA -0.610 61.546 62.300 -0.240 0.000 0.889 551 V CB 1.526 33.108 31.823 -0.402 0.000 0.985 551 V HN 0.310 nan 8.190 nan 0.000 0.459 552 K N 3.140 123.432 120.400 -0.180 0.000 2.426 552 K HA 0.184 4.504 4.320 -0.000 0.000 0.193 552 K C 1.094 177.631 176.600 -0.104 0.000 1.028 552 K CA 0.517 56.730 56.287 -0.125 0.000 1.047 552 K CB 0.433 32.867 32.500 -0.111 0.000 0.821 552 K HN 0.686 nan 8.250 nan 0.000 0.513 553 A N 2.471 125.205 122.820 -0.145 0.000 3.063 553 A HA 0.065 4.385 4.320 -0.000 0.000 0.263 553 A C 1.449 179.032 177.584 -0.001 0.000 1.736 553 A CA -0.075 51.935 52.037 -0.044 0.000 1.408 553 A CB -0.587 18.397 19.000 -0.027 0.000 1.108 553 A HN 0.259 nan 8.150 nan 0.000 0.621 554 S N -0.218 115.482 115.700 0.001 0.000 2.453 554 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 554 S C 1.715 176.335 174.600 0.032 0.000 1.005 554 S CA 1.431 59.634 58.200 0.006 0.000 0.949 554 S CB -0.258 62.938 63.200 -0.008 0.000 0.774 554 S HN 0.517 nan 8.310 nan 0.000 0.510 555 S N 1.760 117.503 115.700 0.072 0.000 2.402 555 S HA 0.181 4.651 4.470 -0.000 0.000 0.229 555 S C 1.681 176.189 174.600 -0.154 0.000 1.021 555 S CA 1.120 59.341 58.200 0.034 0.000 0.974 555 S CB -0.384 62.950 63.200 0.223 0.000 0.800 555 S HN 0.546 nan 8.310 nan 0.000 0.484 556 I N 0.595 121.199 120.570 0.057 0.000 2.480 556 I HA -0.050 4.120 4.170 -0.000 0.000 0.251 556 I C 2.065 178.262 176.117 0.134 0.000 1.124 556 I CA 0.614 61.998 61.300 0.141 0.000 1.444 556 I CB -0.298 37.940 38.000 0.397 0.000 1.098 556 I HN 0.135 nan 8.210 nan 0.000 0.428 557 V N 1.348 121.339 119.914 0.128 0.000 2.295 557 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 557 V C 2.804 178.964 176.094 0.111 0.000 1.049 557 V CA 1.994 64.371 62.300 0.129 0.000 1.024 557 V CB -0.947 30.915 31.823 0.064 0.000 0.648 557 V HN 0.468 nan 8.190 nan 0.000 0.447 558 A N -0.392 122.453 122.820 0.042 0.000 1.917 558 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 558 A C 2.485 180.108 177.584 0.064 0.000 1.182 558 A CA 2.528 54.587 52.037 0.038 0.000 0.633 558 A CB -0.736 18.251 19.000 -0.022 0.000 0.819 558 A HN 0.521 nan 8.150 nan 0.000 0.448 559 S N -0.361 115.321 115.700 -0.030 0.000 2.355 559 S HA -0.069 4.401 4.470 -0.000 0.000 0.222 559 S C 1.829 176.566 174.600 0.227 0.000 1.031 559 S CA 1.332 59.571 58.200 0.065 0.000 0.993 559 S CB -0.468 62.685 63.200 -0.078 0.000 0.859 559 S HN 0.504 nan 8.310 nan 0.000 0.453 560 L N 0.205 121.547 121.223 0.198 0.000 2.043 560 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 560 L C 2.208 179.170 176.870 0.154 0.000 1.075 560 L CA 1.606 56.557 54.840 0.186 0.000 0.752 560 L CB -0.508 41.666 42.059 0.192 0.000 0.891 560 L HN 0.300 nan 8.230 nan 0.000 0.432 561 F N 0.392 120.381 119.950 0.066 0.000 2.075 561 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 561 F C 2.249 178.122 175.800 0.122 0.000 1.113 561 F CA 1.597 59.654 58.000 0.096 0.000 1.218 561 F CB -0.131 38.919 39.000 0.082 0.000 0.984 561 F HN -0.132 nan 8.300 nan 0.000 0.472 562 L N 0.449 121.728 121.223 0.093 0.000 2.079 562 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 562 L C 2.468 179.067 176.870 -0.453 0.000 1.081 562 L CA 1.763 56.532 54.840 -0.119 0.000 0.752 562 L CB -0.788 41.256 42.059 -0.024 0.000 0.896 562 L HN 0.176 nan 8.230 nan 0.000 0.433 563 K N 0.059 120.198 120.400 -0.435 0.000 2.360 563 K HA -0.161 4.159 4.320 -0.000 0.000 0.201 563 K C 1.696 178.048 176.600 -0.413 0.000 1.046 563 K CA 0.849 56.812 56.287 -0.540 0.000 0.945 563 K CB 0.187 32.638 32.500 -0.081 0.000 0.750 563 K HN 0.214 nan 8.250 nan 0.000 0.464 564 E N -0.375 119.572 120.200 -0.423 0.000 2.418 564 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 564 E C 0.527 176.606 176.600 -0.869 0.000 1.026 564 E CA 0.745 56.773 56.400 -0.620 0.000 0.862 564 E CB 0.094 29.317 29.700 -0.795 0.000 0.799 564 E HN 0.362 nan 8.360 nan 0.000 0.518 565 F N -0.411 119.275 119.950 -0.440 0.000 2.661 565 F HA 0.133 4.660 4.527 -0.000 0.000 0.306 565 F C 0.391 175.997 175.800 -0.324 0.000 1.094 565 F CA -0.149 57.641 58.000 -0.351 0.000 1.254 565 F CB 0.961 39.754 39.000 -0.344 0.000 1.040 565 F HN -0.315 nan 8.300 nan 0.000 0.562 566 V N 0.119 119.853 119.914 -0.300 0.000 2.349 566 V HA 0.140 4.260 4.120 -0.000 0.000 0.284 566 V C 0.492 176.487 176.094 -0.166 0.000 1.014 566 V CA -0.238 61.921 62.300 -0.236 0.000 0.826 566 V CB 1.187 32.799 31.823 -0.351 0.000 1.009 566 V HN 0.051 nan 8.190 nan 0.000 0.431 567 Q N 2.668 122.401 119.800 -0.112 0.000 2.096 567 Q HA 0.012 4.352 4.340 -0.000 0.000 0.197 567 Q C 1.399 177.372 176.000 -0.045 0.000 0.964 567 Q CA 1.653 57.402 55.803 -0.091 0.000 0.838 567 Q CB -0.023 28.667 28.738 -0.081 0.000 0.906 567 Q HN 0.870 nan 8.270 nan 0.000 0.444 568 N N -0.783 117.905 118.700 -0.019 0.000 2.361 568 N HA 0.110 4.850 4.740 -0.000 0.000 0.253 568 N C -1.540 173.989 175.510 0.032 0.000 1.413 568 N CA 0.116 53.169 53.050 0.005 0.000 0.821 568 N CB 1.210 39.692 38.487 -0.008 0.000 1.380 568 N HN 0.160 nan 8.380 nan 0.000 0.493 569 T N -0.261 114.331 114.554 0.064 0.000 2.900 569 T HA 0.691 5.041 4.350 -0.000 0.000 0.295 569 T C -0.393 174.424 174.700 0.196 0.000 1.044 569 T CA -0.578 61.586 62.100 0.107 0.000 0.995 569 T CB 1.822 70.754 68.868 0.106 0.000 1.072 569 T HN 0.220 nan 8.240 nan 0.000 0.473 570 A N 2.028 124.982 122.820 0.224 0.000 2.524 570 A HA 0.472 4.792 4.320 -0.000 0.000 0.250 570 A C -0.799 177.013 177.584 0.381 0.000 1.078 570 A CA -0.086 52.130 52.037 0.298 0.000 0.761 570 A CB -0.366 18.864 19.000 0.383 0.000 1.012 570 A HN 0.851 nan 8.150 nan 0.000 0.500 571 W N 2.306 123.673 121.300 0.112 0.000 3.274 571 W HA 0.601 5.261 4.660 -0.000 0.000 0.327 571 W C -0.718 175.841 176.519 0.067 0.000 1.172 571 W CA 0.083 57.484 57.345 0.094 0.000 1.217 571 W CB 1.282 30.797 29.460 0.093 0.000 1.376 571 W HN 0.964 nan 8.180 nan 0.000 0.507 572 A N 3.669 125.960 122.820 -0.882 0.000 2.498 572 A HA 0.710 5.030 4.320 -0.000 0.000 0.298 572 A C -2.217 174.814 177.584 -0.921 0.000 1.075 572 A CA -0.674 50.766 52.037 -0.995 0.000 0.714 572 A CB 1.700 20.363 19.000 -0.560 0.000 1.299 572 A HN 0.974 nan 8.150 nan 0.000 0.407 573 H N 0.388 119.031 119.070 -0.712 0.000 2.782 573 H HA 0.687 5.243 4.556 -0.000 0.000 0.347 573 H C -1.764 173.557 175.328 -0.012 0.000 1.038 573 H CA -0.636 55.267 56.048 -0.241 0.000 1.255 573 H CB 0.871 30.595 29.762 -0.063 0.000 1.623 573 H HN 0.493 nan 8.280 nan 0.000 0.525 574 I N 4.392 124.745 120.570 -0.361 0.000 2.355 574 I HA 0.180 4.350 4.170 -0.000 0.000 0.288 574 I C -0.457 175.449 176.117 -0.351 0.000 0.999 574 I CA -0.730 60.409 61.300 -0.269 0.000 1.163 574 I CB 1.375 39.313 38.000 -0.104 0.000 1.316 574 I HN 0.587 nan 8.210 nan 0.000 0.454 575 D N 7.587 127.824 120.400 -0.271 0.000 2.347 575 D HA 0.298 4.938 4.640 -0.000 0.000 0.235 575 D C 0.429 176.706 176.300 -0.039 0.000 1.149 575 D CA -0.265 53.664 54.000 -0.118 0.000 0.850 575 D CB 1.181 42.035 40.800 0.089 0.000 1.061 575 D HN 0.567 nan 8.370 nan 0.000 0.487 576 I N 0.907 121.441 120.570 -0.060 0.000 3.936 576 I HA 0.378 4.548 4.170 -0.000 0.000 0.330 576 I C 1.574 177.668 176.117 -0.039 0.000 1.509 576 I CA -0.586 60.633 61.300 -0.134 0.000 1.126 576 I CB 0.692 38.606 38.000 -0.143 0.000 1.115 576 I HN 0.199 nan 8.210 nan 0.000 0.424 577 A N 1.851 124.690 122.820 0.032 0.000 1.948 577 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 577 A C 2.278 180.037 177.584 0.291 0.000 1.177 577 A CA 2.104 54.230 52.037 0.148 0.000 0.636 577 A CB -1.204 17.888 19.000 0.154 0.000 0.815 577 A HN 0.577 nan 8.150 nan 0.000 0.449 578 G N -1.056 107.851 108.800 0.178 0.000 2.494 578 G HA2 0.104 4.064 3.960 -0.000 0.000 0.216 578 G HA3 0.104 4.064 3.960 -0.000 0.000 0.216 578 G C 1.320 176.342 174.900 0.203 0.000 1.140 578 G CA 1.340 46.558 45.100 0.196 0.000 0.801 578 G HN 1.042 nan 8.290 nan 0.000 0.536 579 V N -2.521 117.417 119.914 0.040 0.000 3.661 579 V HA 0.275 4.395 4.120 -0.000 0.000 0.271 579 V C 2.264 178.357 176.094 -0.001 0.000 1.315 579 V CA 1.277 63.528 62.300 -0.082 0.000 1.072 579 V CB 0.408 31.887 31.823 -0.573 0.000 0.830 579 V HN 0.213 nan 8.190 nan 0.000 0.443 580 S N -0.398 115.383 115.700 0.134 0.000 2.406 580 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 580 S C 0.560 175.334 174.600 0.289 0.000 1.020 580 S CA 0.446 58.789 58.200 0.238 0.000 0.965 580 S CB -0.172 63.193 63.200 0.275 0.000 0.798 580 S HN 0.811 nan 8.310 nan 0.000 0.488 581 W N 2.778 124.061 121.300 -0.029 0.000 2.475 581 W HA 0.442 5.102 4.660 -0.000 0.000 0.317 581 W C -0.866 175.362 176.519 -0.485 0.000 1.046 581 W CA -0.987 56.157 57.345 -0.334 0.000 1.215 581 W CB 0.923 29.925 29.460 -0.763 0.000 1.335 581 W HN 0.083 nan 8.180 nan 0.000 0.471 582 N N 5.333 123.590 118.700 -0.739 0.000 2.439 582 N HA 0.050 4.790 4.740 -0.000 0.000 0.243 582 N C 0.576 175.828 175.510 -0.429 0.000 1.088 582 N CA 0.026 52.838 53.050 -0.397 0.000 0.940 582 N CB 0.029 38.352 38.487 -0.273 0.000 1.180 582 N HN 0.311 nan 8.380 nan 0.000 0.505 583 F N 2.650 122.649 119.950 0.082 0.000 2.134 583 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 583 F C 2.213 178.066 175.800 0.088 0.000 1.097 583 F CA 1.087 59.199 58.000 0.187 0.000 1.264 583 F CB 0.067 39.157 39.000 0.150 0.000 1.001 583 F HN 0.424 nan 8.300 nan 0.000 0.479 584 K N 0.072 120.594 120.400 0.203 0.000 2.009 584 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 584 K C 2.024 178.655 176.600 0.052 0.000 1.049 584 K CA 1.456 57.810 56.287 0.111 0.000 0.929 584 K CB -0.431 32.120 32.500 0.084 0.000 0.714 584 K HN 0.234 nan 8.250 nan 0.000 0.440 585 A N 0.555 123.367 122.820 -0.014 0.000 2.251 585 A HA 0.047 4.367 4.320 -0.000 0.000 0.209 585 A C 0.059 177.576 177.584 -0.112 0.000 1.187 585 A CA 0.044 52.049 52.037 -0.054 0.000 0.823 585 A CB -0.200 18.762 19.000 -0.064 0.000 0.846 585 A HN 0.355 nan 8.150 nan 0.000 0.486 586 R N -0.937 119.501 120.500 -0.105 0.000 3.502 586 R HA -0.219 4.121 4.340 -0.000 0.000 0.266 586 R C -0.406 175.674 176.300 -0.366 0.000 1.077 586 R CA 1.508 57.585 56.100 -0.038 0.000 0.718 586 R CB -2.154 28.211 30.300 0.108 0.000 1.120 586 R HN 0.853 nan 8.270 nan 0.000 0.457 587 K N -2.424 117.395 120.400 -0.968 0.000 2.548 587 K HA 0.625 4.945 4.320 -0.000 0.000 0.282 587 K C -3.245 172.533 176.600 -1.369 0.000 1.006 587 K CA -2.331 53.315 56.287 -1.069 0.000 0.892 587 K CB 2.249 34.507 32.500 -0.404 0.000 1.499 587 K HN -0.304 nan 8.250 nan 0.000 0.433 588 P HA 0.170 nan 4.420 nan 0.000 0.274 588 P C -0.525 176.696 177.300 -0.130 0.000 1.256 588 P CA -0.598 62.281 63.100 -0.368 0.000 0.795 588 P CB 0.557 32.238 31.700 -0.031 0.000 1.038 589 K N 0.185 120.566 120.400 -0.032 0.000 2.361 589 K HA 0.190 4.510 4.320 -0.000 0.000 0.194 589 K C 1.000 177.509 176.600 -0.151 0.000 1.032 589 K CA 0.566 56.832 56.287 -0.036 0.000 1.048 589 K CB -0.205 32.339 32.500 0.073 0.000 0.842 589 K HN 0.797 nan 8.250 nan 0.000 0.526 590 G N 2.688 111.464 108.800 -0.040 0.000 2.221 590 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.265 590 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.265 590 G C -0.151 174.723 174.900 -0.043 0.000 1.041 590 G CA -0.172 44.883 45.100 -0.075 0.000 0.807 590 G HN 0.378 nan 8.290 nan 0.000 0.502 591 F N 0.593 120.497 119.950 -0.076 0.000 2.578 591 F HA 0.394 4.921 4.527 -0.000 0.000 0.381 591 F C 1.537 177.309 175.800 -0.047 0.000 1.069 591 F CA 1.801 59.770 58.000 -0.052 0.000 1.231 591 F CB 0.589 39.588 39.000 -0.002 0.000 1.086 591 F HN 0.901 nan 8.300 nan 0.000 0.564 592 G N 3.262 111.856 108.800 -0.343 0.000 2.253 592 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.209 592 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.209 592 G C 0.722 175.546 174.900 -0.126 0.000 0.997 592 G CA 0.005 45.032 45.100 -0.123 0.000 0.640 592 G HN 0.639 nan 8.290 nan 0.000 0.496 593 V N 1.356 121.182 119.914 -0.146 0.000 2.261 593 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 593 V C 2.879 178.834 176.094 -0.232 0.000 1.047 593 V CA 2.841 65.064 62.300 -0.128 0.000 1.015 593 V CB -0.569 31.179 31.823 -0.126 0.000 0.642 593 V HN 0.482 nan 8.190 nan 0.000 0.446 594 R N -0.373 119.923 120.500 -0.340 0.000 2.096 594 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 594 R C 2.260 178.383 176.300 -0.294 0.000 1.127 594 R CA 1.582 57.383 56.100 -0.498 0.000 0.968 594 R CB -0.577 29.491 30.300 -0.387 0.000 0.861 594 R HN 0.458 nan 8.270 nan 0.000 0.440 595 L N 0.930 122.017 121.223 -0.227 0.000 2.046 595 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 595 L C 1.857 178.705 176.870 -0.036 0.000 1.077 595 L CA 1.676 56.434 54.840 -0.138 0.000 0.747 595 L CB -0.220 41.728 42.059 -0.184 0.000 0.896 595 L HN 0.115 nan 8.230 nan 0.000 0.432 596 L N -1.047 120.158 121.223 -0.029 0.000 2.072 596 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 596 L C 2.402 179.356 176.870 0.139 0.000 1.079 596 L CA 1.569 56.462 54.840 0.089 0.000 0.752 596 L CB -1.060 41.052 42.059 0.088 0.000 0.906 596 L HN 0.281 nan 8.230 nan 0.000 0.436 597 T N -0.940 113.624 114.554 0.017 0.000 2.708 597 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 597 T C 1.785 176.535 174.700 0.083 0.000 1.037 597 T CA 1.083 63.199 62.100 0.027 0.000 1.146 597 T CB -0.145 68.665 68.868 -0.097 0.000 0.865 597 T HN 0.249 nan 8.240 nan 0.000 0.435 598 E N 0.618 120.867 120.200 0.082 0.000 2.118 598 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 598 E C 1.865 178.526 176.600 0.101 0.000 0.992 598 E CA 0.853 57.331 56.400 0.129 0.000 0.804 598 E CB -0.435 29.334 29.700 0.114 0.000 0.741 598 E HN 0.541 nan 8.360 nan 0.000 0.458 599 F N 1.308 121.243 119.950 -0.025 0.000 2.075 599 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 599 F C 2.246 178.036 175.800 -0.016 0.000 1.113 599 F CA 1.095 59.068 58.000 -0.045 0.000 1.218 599 F CB -0.472 38.485 39.000 -0.072 0.000 0.984 599 F HN -0.210 nan 8.300 nan 0.000 0.472 600 V N 0.225 120.018 119.914 -0.202 0.000 2.407 600 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 600 V C 2.356 178.349 176.094 -0.168 0.000 1.055 600 V CA 1.540 63.689 62.300 -0.251 0.000 1.049 600 V CB -0.668 31.125 31.823 -0.049 0.000 0.662 600 V HN 0.304 nan 8.190 nan 0.000 0.455 601 L N 0.860 122.041 121.223 -0.070 0.000 2.179 601 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 601 L C 2.598 179.439 176.870 -0.048 0.000 1.096 601 L CA 2.093 56.915 54.840 -0.029 0.000 0.779 601 L CB -1.630 40.455 42.059 0.043 0.000 0.922 601 L HN 0.533 nan 8.230 nan 0.000 0.443 602 N N -1.087 117.569 118.700 -0.072 0.000 2.142 602 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 602 N C 1.124 176.584 175.510 -0.083 0.000 1.023 602 N CA 1.308 54.321 53.050 -0.063 0.000 0.852 602 N CB -0.637 37.821 38.487 -0.048 0.000 0.998 602 N HN 0.346 nan 8.380 nan 0.000 0.424 603 D N 0.000 120.309 120.400 -0.151 0.000 6.856 603 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 603 D CA 0.000 53.933 54.000 -0.111 0.000 0.868 603 D CB 0.000 40.697 40.800 -0.171 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683