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 1n22_1_B DATA FIRST_RESID 64 DATA SEQUENCE LWDSNYIQSL NTPYTEERHL DRKAELIVQV RILLKEKMEP VQQLELIHDL DATA SEQUENCE KYLGLSDFFQ DEIKEILGVI YNEHKCFHXX XXXXMDLYFT ALGFRLLRQH DATA SEQUENCE GFNISQDVFN CFKNEKGIDF KASLAQDTKG MLQLYEASFL LRKGEDTLEL DATA SEQUENCE AREFATKCLQ KKLDEXXNEI DENLLLWIRH SLDLPLHWRI QSVEARWFID DATA SEQUENCE AYARRPDMNP LIFELAKLNF NIIQATHQQE LKDLSRWWSR LCFPEKLPFV DATA SEQUENCE RDRLVESFFW AVGMFEPHQH GYQRKMAATI IVLATVIDDI YDVYGTLDEL DATA SEQUENCE ELFTDTFKRW DTESITRLPY YMQLCYWGVH NYISDAAYDI LKEHGFFCLQ DATA SEQUENCE YLRKSVVDLV EAYFHEAKWY HSGYTPSLDE YLNIAKISVA SPAIISPTYF DATA SEQUENCE TFANASHDTA VIDSLYQYHD ILCLAGIILR LPDDLGTSYF ELARGDVPKT DATA SEQUENCE IQCYMKETNA SEEEAVEHVK FLIREAWKDM NTAIAAGYPF PDGMVAGAAN DATA SEQUENCE IGRVAQFIYL HGDGXXXXXS KTYEHIAGLL FEPYA 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 64 L HA 0.000 nan 4.340 nan 0.000 0.249 64 L C 0.000 176.463 176.870 -0.679 0.000 1.165 64 L CA 0.000 54.542 54.840 -0.496 0.000 0.813 64 L CB 0.000 41.570 42.059 -0.815 0.000 0.961 65 W N 3.227 124.549 121.300 0.036 0.000 3.132 65 W HA 0.384 5.045 4.660 0.002 0.000 0.337 65 W C -1.040 175.525 176.519 0.078 0.000 1.082 65 W CA -0.757 56.563 57.345 -0.041 0.000 1.242 65 W CB 1.645 31.106 29.460 0.003 0.000 1.354 65 W HN -0.013 nan 8.180 nan 0.000 0.461 66 D N -0.362 120.205 120.400 0.279 0.000 2.487 66 D HA 0.179 4.819 4.640 0.001 0.000 0.262 66 D C 1.026 177.467 176.300 0.235 0.000 1.130 66 D CA -0.458 53.679 54.000 0.228 0.000 1.038 66 D CB 1.362 42.248 40.800 0.144 0.000 1.142 66 D HN 0.138 nan 8.370 nan 0.000 0.575 67 S N -0.292 115.512 115.700 0.174 0.000 2.365 67 S HA -0.220 4.251 4.470 0.001 0.000 0.225 67 S C 1.475 176.138 174.600 0.105 0.000 1.039 67 S CA 1.525 59.804 58.200 0.133 0.000 1.033 67 S CB -0.519 62.736 63.200 0.091 0.000 0.887 67 S HN 0.454 nan 8.310 nan 0.000 0.447 68 N N -0.154 118.609 118.700 0.105 0.000 2.084 68 N HA -0.132 4.609 4.740 0.001 0.000 0.190 68 N C 1.589 177.153 175.510 0.090 0.000 1.030 68 N CA 1.640 54.739 53.050 0.082 0.000 0.849 68 N CB -0.732 37.804 38.487 0.081 0.000 1.012 68 N HN 0.640 nan 8.380 nan 0.000 0.423 69 Y N 1.914 122.228 120.300 0.024 0.000 2.128 69 Y HA -0.098 4.453 4.550 0.001 0.000 0.284 69 Y C 2.313 178.173 175.900 -0.066 0.000 1.154 69 Y CA 1.347 59.444 58.100 -0.005 0.000 1.149 69 Y CB -0.470 38.014 38.460 0.040 0.000 0.976 69 Y HN -0.037 nan 8.280 nan 0.000 0.505 70 I N 0.027 120.580 120.570 -0.029 0.000 2.226 70 I HA -0.330 3.841 4.170 0.001 0.000 0.245 70 I C 2.227 178.255 176.117 -0.149 0.000 1.100 70 I CA 1.308 62.525 61.300 -0.139 0.000 1.374 70 I CB -0.451 37.568 38.000 0.031 0.000 1.057 70 I HN 0.294 nan 8.210 nan 0.000 0.413 71 Q N 0.227 119.983 119.800 -0.072 0.000 2.224 71 Q HA -0.111 4.229 4.340 0.001 0.000 0.203 71 Q C 2.308 178.257 176.000 -0.085 0.000 0.970 71 Q CA 1.687 57.457 55.803 -0.055 0.000 0.865 71 Q CB -0.435 28.294 28.738 -0.015 0.000 0.922 71 Q HN 0.584 nan 8.270 nan 0.000 0.445 72 S N -0.695 114.928 115.700 -0.128 0.000 2.603 72 S HA 0.094 4.564 4.470 0.001 0.000 0.220 72 S C 0.857 175.347 174.600 -0.183 0.000 0.967 72 S CA -0.284 57.841 58.200 -0.126 0.000 0.920 72 S CB -0.314 62.827 63.200 -0.099 0.000 0.773 72 S HN 0.182 nan 8.310 nan 0.000 0.529 73 L N 2.532 123.602 121.223 -0.254 0.000 2.490 73 L HA 0.255 4.596 4.340 0.001 0.000 0.274 73 L C 0.245 177.058 176.870 -0.096 0.000 1.201 73 L CA -0.010 54.689 54.840 -0.235 0.000 0.869 73 L CB 0.048 41.974 42.059 -0.221 0.000 1.123 73 L HN 0.354 nan 8.230 nan 0.000 0.484 74 N N 0.961 119.629 118.700 -0.054 0.000 2.260 74 N HA 0.501 5.241 4.740 0.001 0.000 0.293 74 N C -1.302 174.226 175.510 0.031 0.000 1.058 74 N CA -0.427 52.618 53.050 -0.009 0.000 0.824 74 N CB 2.100 40.580 38.487 -0.012 0.000 1.551 74 N HN 0.481 nan 8.380 nan 0.000 0.475 75 T N 2.076 116.656 114.554 0.044 0.000 3.041 75 T HA 0.456 4.807 4.350 0.001 0.000 0.321 75 T C -2.462 172.257 174.700 0.030 0.000 1.184 75 T CA -1.127 61.021 62.100 0.081 0.000 1.050 75 T CB 1.365 70.326 68.868 0.156 0.000 1.159 75 T HN 0.489 nan 8.240 nan 0.000 0.469 76 P HA 0.196 nan 4.420 nan 0.000 0.255 76 P C -0.147 176.994 177.300 -0.265 0.000 1.357 76 P CA -0.011 62.990 63.100 -0.165 0.000 0.839 76 P CB -0.265 31.305 31.700 -0.217 0.000 1.356 77 Y N 0.917 121.202 120.300 -0.024 0.000 2.676 77 Y HA 0.093 4.643 4.550 0.001 0.000 0.331 77 Y C 1.887 177.796 175.900 0.015 0.000 1.128 77 Y CA 0.320 58.369 58.100 -0.085 0.000 1.360 77 Y CB -0.095 38.256 38.460 -0.182 0.000 1.176 77 Y HN 0.062 nan 8.280 nan 0.000 0.518 78 T N -4.835 109.801 114.554 0.136 0.000 2.985 78 T HA 0.166 4.517 4.350 0.001 0.000 0.254 78 T C 0.368 175.130 174.700 0.104 0.000 1.021 78 T CA -0.267 61.901 62.100 0.114 0.000 0.957 78 T CB 0.050 68.964 68.868 0.077 0.000 1.047 78 T HN 0.142 nan 8.240 nan 0.000 0.511 79 E N 1.978 122.247 120.200 0.114 0.000 2.413 79 E HA 0.100 4.450 4.350 0.001 0.000 0.263 79 E C 0.816 177.460 176.600 0.073 0.000 1.015 79 E CA -0.115 56.331 56.400 0.077 0.000 0.916 79 E CB 0.690 30.422 29.700 0.053 0.000 0.947 79 E HN 0.430 nan 8.360 nan 0.000 0.440 80 E N 2.691 122.910 120.200 0.032 0.000 2.273 80 E HA -0.306 4.044 4.350 0.001 0.000 0.198 80 E C 1.865 178.466 176.600 0.001 0.000 1.002 80 E CA 0.743 57.154 56.400 0.019 0.000 0.828 80 E CB -0.068 29.633 29.700 0.002 0.000 0.747 80 E HN 0.429 nan 8.360 nan 0.000 0.491 81 R N 0.883 121.361 120.500 -0.038 0.000 2.082 81 R HA -0.193 4.148 4.340 0.001 0.000 0.234 81 R C 2.074 178.295 176.300 -0.133 0.000 1.136 81 R CA 1.634 57.659 56.100 -0.125 0.000 0.935 81 R CB -0.264 29.894 30.300 -0.237 0.000 0.842 81 R HN 0.323 nan 8.270 nan 0.000 0.430 82 H N 0.321 119.414 119.070 0.039 0.000 2.462 82 H HA -0.030 4.526 4.556 0.001 0.000 0.292 82 H C 2.180 177.543 175.328 0.058 0.000 1.049 82 H CA 1.289 57.386 56.048 0.082 0.000 1.334 82 H CB 0.101 29.968 29.762 0.175 0.000 1.404 82 H HN 0.277 nan 8.280 nan 0.000 0.544 83 L N 0.238 121.545 121.223 0.140 0.000 2.095 83 L HA -0.111 4.230 4.340 0.001 0.000 0.204 83 L C 2.016 178.898 176.870 0.020 0.000 1.080 83 L CA 0.857 55.739 54.840 0.071 0.000 0.759 83 L CB -0.170 41.923 42.059 0.056 0.000 0.914 83 L HN 0.087 nan 8.230 nan 0.000 0.439 84 D N -0.268 120.138 120.400 0.010 0.000 2.264 84 D HA -0.153 4.487 4.640 0.001 0.000 0.208 84 D C 2.229 178.525 176.300 -0.007 0.000 0.966 84 D CA 0.687 54.682 54.000 -0.008 0.000 0.864 84 D CB -0.006 40.786 40.800 -0.014 0.000 0.933 84 D HN 0.109 nan 8.370 nan 0.000 0.499 85 R N 1.548 122.052 120.500 0.007 0.000 2.127 85 R HA -0.024 4.316 4.340 0.001 0.000 0.217 85 R C 1.927 178.237 176.300 0.016 0.000 1.074 85 R CA 0.572 56.683 56.100 0.019 0.000 0.991 85 R CB -0.071 30.252 30.300 0.039 0.000 0.895 85 R HN 0.106 nan 8.270 nan 0.000 0.450 86 K N 0.110 120.515 120.400 0.008 0.000 2.026 86 K HA -0.086 4.235 4.320 0.001 0.000 0.208 86 K C 1.893 178.419 176.600 -0.124 0.000 1.048 86 K CA 1.518 57.774 56.287 -0.052 0.000 0.929 86 K CB -0.162 32.298 32.500 -0.066 0.000 0.713 86 K HN 0.115 nan 8.250 nan 0.000 0.439 87 A N 1.410 124.164 122.820 -0.109 0.000 1.908 87 A HA -0.227 4.094 4.320 0.001 0.000 0.218 87 A C 1.868 179.409 177.584 -0.071 0.000 1.181 87 A CA 1.902 53.867 52.037 -0.120 0.000 0.627 87 A CB -0.516 18.436 19.000 -0.080 0.000 0.818 87 A HN 0.530 nan 8.150 nan 0.000 0.445 88 E N -0.218 119.964 120.200 -0.031 0.000 2.028 88 E HA -0.124 4.227 4.350 0.001 0.000 0.191 88 E C 1.950 178.564 176.600 0.024 0.000 0.988 88 E CA 1.116 57.516 56.400 0.001 0.000 0.799 88 E CB -0.342 29.364 29.700 0.010 0.000 0.755 88 E HN 0.603 nan 8.360 nan 0.000 0.447 89 L N 0.940 122.179 121.223 0.027 0.000 2.189 89 L HA -0.217 4.124 4.340 0.001 0.000 0.214 89 L C 2.380 179.317 176.870 0.112 0.000 1.097 89 L CA 0.878 55.758 54.840 0.066 0.000 0.764 89 L CB -0.357 41.741 42.059 0.065 0.000 0.900 89 L HN 0.204 nan 8.230 nan 0.000 0.436 90 I N -1.273 119.328 120.570 0.052 0.000 2.353 90 I HA -0.204 3.967 4.170 0.001 0.000 0.248 90 I C 2.283 178.535 176.117 0.225 0.000 1.119 90 I CA 0.717 62.082 61.300 0.109 0.000 1.417 90 I CB -0.133 37.733 38.000 -0.222 0.000 1.078 90 I HN 0.018 nan 8.210 nan 0.000 0.421 91 V N 0.313 120.291 119.914 0.107 0.000 2.548 91 V HA -0.223 3.897 4.120 0.001 0.000 0.249 91 V C 2.300 178.463 176.094 0.115 0.000 1.055 91 V CA 1.536 63.900 62.300 0.106 0.000 1.065 91 V CB -0.677 31.177 31.823 0.052 0.000 0.681 91 V HN 0.459 nan 8.190 nan 0.000 0.462 92 Q N -0.288 119.575 119.800 0.106 0.000 1.984 92 Q HA -0.086 4.254 4.340 0.001 0.000 0.196 92 Q C 2.456 178.500 176.000 0.073 0.000 0.975 92 Q CA 1.437 57.288 55.803 0.081 0.000 0.827 92 Q CB -0.337 28.443 28.738 0.071 0.000 0.894 92 Q HN 0.492 nan 8.270 nan 0.000 0.438 93 V N 1.741 121.709 119.914 0.090 0.000 2.439 93 V HA -0.337 3.784 4.120 0.001 0.000 0.253 93 V C 2.392 178.397 176.094 -0.147 0.000 1.074 93 V CA 2.219 64.510 62.300 -0.015 0.000 1.076 93 V CB -0.727 31.105 31.823 0.015 0.000 0.664 93 V HN 0.361 nan 8.190 nan 0.000 0.461 94 R N -0.102 120.413 120.500 0.025 0.000 2.127 94 R HA -0.153 4.187 4.340 0.001 0.000 0.238 94 R C 2.161 178.463 176.300 0.002 0.000 1.134 94 R CA 1.753 57.879 56.100 0.043 0.000 0.975 94 R CB -0.271 30.195 30.300 0.276 0.000 0.865 94 R HN 0.522 nan 8.270 nan 0.000 0.447 95 I N 0.551 121.133 120.570 0.020 0.000 2.286 95 I HA -0.258 3.912 4.170 0.001 0.000 0.245 95 I C 2.060 178.175 176.117 -0.005 0.000 1.104 95 I CA 0.971 62.282 61.300 0.018 0.000 1.397 95 I CB -0.176 37.842 38.000 0.029 0.000 1.072 95 I HN 0.200 nan 8.210 nan 0.000 0.417 96 L N 0.028 121.238 121.223 -0.022 0.000 2.131 96 L HA -0.206 4.135 4.340 0.001 0.000 0.210 96 L C 2.485 179.329 176.870 -0.044 0.000 1.092 96 L CA 0.819 55.645 54.840 -0.023 0.000 0.759 96 L CB -0.440 41.607 42.059 -0.020 0.000 0.903 96 L HN 0.292 nan 8.230 nan 0.000 0.435 97 L N -0.293 120.873 121.223 -0.096 0.000 2.217 97 L HA -0.107 4.233 4.340 0.001 0.000 0.211 97 L C 2.129 178.977 176.870 -0.037 0.000 1.107 97 L CA 1.670 56.448 54.840 -0.104 0.000 0.783 97 L CB -0.347 41.579 42.059 -0.222 0.000 0.919 97 L HN 0.073 nan 8.230 nan 0.000 0.442 98 K N -0.494 119.897 120.400 -0.016 0.000 2.393 98 K HA 0.089 4.409 4.320 0.001 0.000 0.193 98 K C 0.209 176.819 176.600 0.016 0.000 1.026 98 K CA -0.129 56.165 56.287 0.012 0.000 1.064 98 K CB 0.256 32.770 32.500 0.024 0.000 0.833 98 K HN 0.380 nan 8.250 nan 0.000 0.521 99 E N 1.829 122.035 120.200 0.011 0.000 2.398 99 E HA 0.004 4.355 4.350 0.001 0.000 0.263 99 E C -0.563 176.050 176.600 0.021 0.000 1.046 99 E CA 0.257 56.667 56.400 0.016 0.000 0.908 99 E CB 0.638 30.347 29.700 0.014 0.000 0.963 99 E HN 0.001 nan 8.360 nan 0.000 0.431 100 K N 3.206 123.620 120.400 0.023 0.000 2.368 100 K HA 0.214 4.535 4.320 0.001 0.000 0.282 100 K C -0.102 176.515 176.600 0.029 0.000 1.035 100 K CA 0.572 56.875 56.287 0.027 0.000 0.973 100 K CB 0.548 33.062 32.500 0.023 0.000 0.957 100 K HN 0.352 nan 8.250 nan 0.000 0.474 101 M N 0.917 120.539 119.600 0.038 0.000 2.843 101 M HA 0.264 4.744 4.480 0.001 0.000 0.273 101 M C -0.730 175.603 176.300 0.054 0.000 1.286 101 M CA -1.150 54.175 55.300 0.042 0.000 0.807 101 M CB 1.622 34.251 32.600 0.048 0.000 1.684 101 M HN 0.290 nan 8.290 nan 0.000 0.458 102 E N 1.049 121.283 120.200 0.058 0.000 2.366 102 E HA 0.182 4.532 4.350 0.001 0.000 0.266 102 E C -1.962 174.711 176.600 0.120 0.000 1.051 102 E CA -1.623 54.817 56.400 0.066 0.000 0.884 102 E CB 0.354 30.081 29.700 0.046 0.000 1.006 102 E HN 0.290 nan 8.360 nan 0.000 0.417 103 P HA -0.205 nan 4.420 nan 0.000 0.216 103 P C 1.516 179.032 177.300 0.360 0.000 1.157 103 P CA 0.913 64.186 63.100 0.288 0.000 0.880 103 P CB 0.211 32.168 31.700 0.428 0.000 0.791 104 V N -0.504 119.655 119.914 0.408 0.000 2.568 104 V HA -0.301 3.820 4.120 0.001 0.000 0.253 104 V C 2.054 178.303 176.094 0.259 0.000 1.072 104 V CA 1.988 64.562 62.300 0.457 0.000 1.084 104 V CB -0.943 31.140 31.823 0.433 0.000 0.676 104 V HN 0.166 nan 8.190 nan 0.000 0.469 105 Q N -1.119 118.789 119.800 0.179 0.000 2.187 105 Q HA -0.162 4.178 4.340 0.001 0.000 0.199 105 Q C 2.282 178.346 176.000 0.105 0.000 0.957 105 Q CA 1.496 57.373 55.803 0.124 0.000 0.857 105 Q CB -0.091 28.699 28.738 0.087 0.000 0.929 105 Q HN 0.711 nan 8.270 nan 0.000 0.453 106 Q N 0.415 120.280 119.800 0.108 0.000 2.079 106 Q HA -0.094 4.246 4.340 0.001 0.000 0.200 106 Q C 2.181 178.218 176.000 0.062 0.000 0.974 106 Q CA 0.896 56.744 55.803 0.075 0.000 0.840 106 Q CB -0.017 28.767 28.738 0.078 0.000 0.898 106 Q HN 0.376 nan 8.270 nan 0.000 0.430 107 L N 0.748 122.014 121.223 0.072 0.000 2.046 107 L HA -0.220 4.121 4.340 0.001 0.000 0.208 107 L C 2.179 179.090 176.870 0.068 0.000 1.077 107 L CA 1.360 56.216 54.840 0.026 0.000 0.747 107 L CB -0.410 41.625 42.059 -0.040 0.000 0.896 107 L HN 0.283 nan 8.230 nan 0.000 0.432 108 E N -0.160 120.096 120.200 0.094 0.000 2.106 108 E HA -0.249 4.102 4.350 0.001 0.000 0.192 108 E C 2.076 178.756 176.600 0.133 0.000 0.984 108 E CA 0.939 57.402 56.400 0.106 0.000 0.806 108 E CB -0.133 29.636 29.700 0.115 0.000 0.750 108 E HN 0.251 nan 8.360 nan 0.000 0.458 109 L N 1.198 122.482 121.223 0.102 0.000 2.056 109 L HA -0.126 4.215 4.340 0.001 0.000 0.207 109 L C 2.035 178.946 176.870 0.069 0.000 1.078 109 L CA 1.481 56.370 54.840 0.081 0.000 0.749 109 L CB -0.250 41.833 42.059 0.039 0.000 0.901 109 L HN 0.097 nan 8.230 nan 0.000 0.433 110 I N -0.895 119.710 120.570 0.059 0.000 2.226 110 I HA -0.332 3.838 4.170 0.001 0.000 0.245 110 I C 2.597 178.771 176.117 0.096 0.000 1.100 110 I CA 1.514 62.839 61.300 0.042 0.000 1.374 110 I CB -0.640 37.356 38.000 -0.006 0.000 1.057 110 I HN 0.472 nan 8.210 nan 0.000 0.413 111 H N 1.298 120.405 119.070 0.063 0.000 2.353 111 H HA -0.185 4.372 4.556 0.001 0.000 0.300 111 H C 1.632 177.070 175.328 0.183 0.000 1.090 111 H CA 1.859 57.995 56.048 0.148 0.000 1.327 111 H CB -0.065 29.782 29.762 0.143 0.000 1.383 111 H HN 0.311 nan 8.280 nan 0.000 0.508 112 D N 0.684 121.281 120.400 0.329 0.000 2.117 112 D HA -0.122 4.518 4.640 0.001 0.000 0.197 112 D C 2.659 178.975 176.300 0.027 0.000 0.987 112 D CA 0.684 54.811 54.000 0.210 0.000 0.829 112 D CB -0.246 40.631 40.800 0.128 0.000 0.961 112 D HN 0.378 nan 8.370 nan 0.000 0.460 113 L N 0.650 121.876 121.223 0.005 0.000 2.046 113 L HA -0.165 4.175 4.340 0.001 0.000 0.208 113 L C 2.523 179.345 176.870 -0.080 0.000 1.077 113 L CA 1.081 55.908 54.840 -0.022 0.000 0.747 113 L CB -0.359 41.712 42.059 0.021 0.000 0.896 113 L HN 0.011 nan 8.230 nan 0.000 0.432 114 K N 0.178 120.494 120.400 -0.141 0.000 2.002 114 K HA -0.210 4.110 4.320 0.001 0.000 0.209 114 K C 1.848 178.108 176.600 -0.567 0.000 1.048 114 K CA 1.725 57.793 56.287 -0.364 0.000 0.930 114 K CB -0.253 31.953 32.500 -0.490 0.000 0.714 114 K HN 0.179 nan 8.250 nan 0.000 0.438 115 Y N 0.529 120.636 120.300 -0.321 0.000 2.553 115 Y HA 0.070 4.620 4.550 0.001 0.000 0.303 115 Y C 1.238 176.968 175.900 -0.285 0.000 1.194 115 Y CA 0.246 58.039 58.100 -0.512 0.000 1.305 115 Y CB 0.286 38.279 38.460 -0.778 0.000 1.045 115 Y HN 0.064 nan 8.280 nan 0.000 0.514 116 L N -1.319 119.852 121.223 -0.088 0.000 2.693 116 L HA 0.308 4.649 4.340 0.001 0.000 0.235 116 L C 1.407 178.241 176.870 -0.060 0.000 1.127 116 L CA 0.380 55.205 54.840 -0.026 0.000 0.914 116 L CB 0.262 42.269 42.059 -0.087 0.000 1.193 116 L HN 0.308 nan 8.230 nan 0.000 0.502 117 G N 0.768 109.482 108.800 -0.144 0.000 2.176 117 G HA2 -0.272 3.688 3.960 0.001 0.000 0.252 117 G HA3 -0.272 3.688 3.960 0.001 0.000 0.252 117 G C 0.528 175.277 174.900 -0.253 0.000 1.024 117 G CA 0.418 45.401 45.100 -0.195 0.000 0.755 117 G HN 0.346 nan 8.290 nan 0.000 0.507 118 L N 0.443 121.566 121.223 -0.166 0.000 2.701 118 L HA 0.128 4.469 4.340 0.001 0.000 0.238 118 L C 2.730 179.568 176.870 -0.053 0.000 1.106 118 L CA 0.912 55.692 54.840 -0.100 0.000 0.898 118 L CB -0.066 42.137 42.059 0.239 0.000 1.188 118 L HN 0.356 nan 8.230 nan 0.000 0.508 119 S N -0.497 115.169 115.700 -0.057 0.000 2.420 119 S HA -0.219 4.252 4.470 0.001 0.000 0.237 119 S C 1.369 175.942 174.600 -0.046 0.000 1.023 119 S CA 1.466 59.689 58.200 0.038 0.000 0.991 119 S CB -0.372 62.811 63.200 -0.028 0.000 0.792 119 S HN 0.365 nan 8.310 nan 0.000 0.488 120 D N 1.205 121.435 120.400 -0.282 0.000 2.218 120 D HA 0.015 4.655 4.640 0.001 0.000 0.204 120 D C 1.348 177.512 176.300 -0.227 0.000 0.976 120 D CA 0.798 54.627 54.000 -0.284 0.000 0.853 120 D CB -0.469 40.090 40.800 -0.402 0.000 0.939 120 D HN 0.603 nan 8.370 nan 0.000 0.481 121 F N -0.880 118.885 119.950 -0.309 0.000 2.604 121 F HA 0.007 4.535 4.527 0.001 0.000 0.298 121 F C 0.599 175.838 175.800 -0.933 0.000 1.131 121 F CA 0.141 57.732 58.000 -0.682 0.000 1.457 121 F CB 0.056 38.460 39.000 -0.992 0.000 1.095 121 F HN -0.144 nan 8.300 nan 0.000 0.574 122 F N -0.903 119.136 119.950 0.148 0.000 2.619 122 F HA 0.236 4.764 4.527 0.001 0.000 0.382 122 F C 1.198 177.036 175.800 0.064 0.000 1.466 122 F CA -0.663 57.396 58.000 0.099 0.000 1.137 122 F CB -0.163 38.890 39.000 0.088 0.000 1.205 122 F HN -0.253 nan 8.300 nan 0.000 0.525 123 Q N 0.746 120.632 119.800 0.142 0.000 2.084 123 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 123 Q C 1.413 177.483 176.000 0.116 0.000 0.978 123 Q CA 1.678 57.549 55.803 0.113 0.000 0.844 123 Q CB -0.029 28.741 28.738 0.053 0.000 0.898 123 Q HN 0.463 nan 8.270 nan 0.000 0.426 124 D N 0.760 121.223 120.400 0.105 0.000 2.092 124 D HA -0.160 4.480 4.640 0.001 0.000 0.193 124 D C 1.854 178.218 176.300 0.107 0.000 0.994 124 D CA 1.163 55.218 54.000 0.093 0.000 0.828 124 D CB 0.064 40.913 40.800 0.081 0.000 0.963 124 D HN 0.257 nan 8.370 nan 0.000 0.450 125 E N 0.487 120.770 120.200 0.137 0.000 2.118 125 E HA -0.108 4.242 4.350 0.001 0.000 0.195 125 E C 2.280 178.935 176.600 0.093 0.000 0.992 125 E CA 0.485 56.957 56.400 0.120 0.000 0.804 125 E CB -0.160 29.628 29.700 0.147 0.000 0.741 125 E HN 0.380 nan 8.360 nan 0.000 0.458 126 I N 0.558 121.190 120.570 0.104 0.000 2.286 126 I HA -0.247 3.924 4.170 0.001 0.000 0.245 126 I C 2.041 178.181 176.117 0.038 0.000 1.104 126 I CA 1.046 62.374 61.300 0.048 0.000 1.397 126 I CB -0.206 37.826 38.000 0.053 0.000 1.072 126 I HN 0.032 nan 8.210 nan 0.000 0.417 127 K N 0.598 121.054 120.400 0.093 0.000 2.097 127 K HA -0.245 4.075 4.320 0.001 0.000 0.206 127 K C 2.063 178.758 176.600 0.157 0.000 1.049 127 K CA 1.568 57.938 56.287 0.139 0.000 0.933 127 K CB -0.173 32.393 32.500 0.109 0.000 0.717 127 K HN 0.345 nan 8.250 nan 0.000 0.442 128 E N 1.268 121.535 120.200 0.112 0.000 2.051 128 E HA -0.190 4.161 4.350 0.001 0.000 0.192 128 E C 1.982 178.638 176.600 0.094 0.000 0.991 128 E CA 1.071 57.534 56.400 0.105 0.000 0.799 128 E CB -0.021 29.729 29.700 0.084 0.000 0.748 128 E HN 0.237 nan 8.360 nan 0.000 0.449 129 I N 0.931 121.540 120.570 0.066 0.000 2.286 129 I HA -0.275 3.895 4.170 0.001 0.000 0.248 129 I C 2.351 178.482 176.117 0.024 0.000 1.115 129 I CA 0.896 62.224 61.300 0.047 0.000 1.392 129 I CB -0.153 37.863 38.000 0.027 0.000 1.065 129 I HN 0.231 nan 8.210 nan 0.000 0.418 130 L N 0.144 121.357 121.223 -0.015 0.000 2.313 130 L HA -0.010 4.331 4.340 0.001 0.000 0.214 130 L C 2.593 179.312 176.870 -0.252 0.000 1.119 130 L CA 0.909 55.654 54.840 -0.157 0.000 0.809 130 L CB -0.826 41.117 42.059 -0.192 0.000 0.933 130 L HN 0.277 nan 8.230 nan 0.000 0.449 131 G N -0.253 108.575 108.800 0.046 0.000 2.408 131 G HA2 -0.150 3.811 3.960 0.001 0.000 0.217 131 G HA3 -0.150 3.811 3.960 0.001 0.000 0.217 131 G C 1.546 176.541 174.900 0.159 0.000 1.150 131 G CA 0.747 45.953 45.100 0.175 0.000 0.776 131 G HN 0.145 nan 8.290 nan 0.000 0.542 132 V N 1.348 121.337 119.914 0.126 0.000 2.239 132 V HA -0.100 4.020 4.120 0.001 0.000 0.242 132 V C 2.734 178.938 176.094 0.183 0.000 1.038 132 V CA 1.460 63.845 62.300 0.141 0.000 1.002 132 V CB -0.566 31.324 31.823 0.112 0.000 0.641 132 V HN 0.352 nan 8.190 nan 0.000 0.449 133 I N -0.719 119.959 120.570 0.180 0.000 2.381 133 I HA -0.352 3.818 4.170 0.001 0.000 0.255 133 I C 2.386 178.729 176.117 0.377 0.000 1.140 133 I CA 2.099 63.582 61.300 0.306 0.000 1.404 133 I CB -0.464 37.643 38.000 0.178 0.000 1.075 133 I HN 0.424 nan 8.210 nan 0.000 0.433 134 Y N 2.120 122.435 120.300 0.025 0.000 2.109 134 Y HA -0.230 4.321 4.550 0.001 0.000 0.285 134 Y C 2.461 178.517 175.900 0.260 0.000 1.131 134 Y CA 1.695 59.795 58.100 0.001 0.000 1.121 134 Y CB -0.385 37.875 38.460 -0.332 0.000 0.987 134 Y HN 0.167 nan 8.280 nan 0.000 0.495 135 N N 0.468 119.327 118.700 0.265 0.000 2.062 135 N HA -0.175 4.566 4.740 0.001 0.000 0.191 135 N C 1.778 177.391 175.510 0.173 0.000 1.042 135 N CA 1.656 54.843 53.050 0.227 0.000 0.845 135 N CB -0.651 37.944 38.487 0.180 0.000 1.024 135 N HN 0.483 nan 8.380 nan 0.000 0.424 136 E N 0.048 120.319 120.200 0.119 0.000 2.253 136 E HA -0.172 4.178 4.350 0.001 0.000 0.202 136 E C -0.203 176.289 176.600 -0.180 0.000 1.014 136 E CA 1.129 57.514 56.400 -0.025 0.000 0.823 136 E CB -0.121 29.549 29.700 -0.050 0.000 0.736 136 E HN 0.493 nan 8.360 nan 0.000 0.478 137 H N -0.640 118.436 119.070 0.010 0.000 2.541 137 H HA 0.165 4.721 4.556 0.001 0.000 0.316 137 H C 0.450 175.711 175.328 -0.111 0.000 1.043 137 H CA -0.267 55.704 56.048 -0.129 0.000 1.232 137 H CB 1.312 30.867 29.762 -0.345 0.000 1.406 137 H HN -0.091 nan 8.280 nan 0.000 0.469 138 K N 1.497 121.901 120.400 0.008 0.000 2.217 138 K HA -0.094 4.226 4.320 0.001 0.000 0.202 138 K C 1.785 178.396 176.600 0.018 0.000 1.051 138 K CA 0.798 57.139 56.287 0.090 0.000 0.952 138 K CB 0.057 32.573 32.500 0.027 0.000 0.736 138 K HN 0.517 nan 8.250 nan 0.000 0.453 139 C N 0.845 120.079 119.300 -0.109 0.000 2.419 139 C HA -0.038 4.422 4.460 0.001 0.000 0.281 139 C C 1.578 176.555 174.990 -0.021 0.000 1.336 139 C CA 0.294 59.248 59.018 -0.106 0.000 1.770 139 C CB -1.023 26.606 27.740 -0.185 0.000 1.929 139 C HN 0.386 nan 8.230 nan 0.000 0.509 140 F N 0.409 120.246 119.950 -0.188 0.000 2.757 140 F HA 0.239 4.766 4.527 0.001 0.000 0.292 140 F C 1.042 176.419 175.800 -0.705 0.000 1.204 140 F CA -0.323 57.452 58.000 -0.375 0.000 1.417 140 F CB -0.290 38.446 39.000 -0.439 0.000 1.001 140 F HN 0.450 nan 8.300 nan 0.000 0.508 149 D N 0.146 120.692 120.400 0.244 0.000 2.225 149 D HA 0.387 5.028 4.640 0.001 0.000 0.249 149 D C 1.076 177.657 176.300 0.468 0.000 1.052 149 D CA -0.808 53.384 54.000 0.321 0.000 0.909 149 D CB 1.481 42.417 40.800 0.227 0.000 1.186 149 D HN 0.016 nan 8.370 nan 0.000 0.431 150 L N 2.176 123.732 121.223 0.556 0.000 1.976 150 L HA -0.250 4.090 4.340 0.001 0.000 0.223 150 L C 1.891 178.866 176.870 0.175 0.000 1.081 150 L CA 1.962 56.949 54.840 0.244 0.000 0.784 150 L CB -1.180 41.039 42.059 0.267 0.000 0.896 150 L HN 0.745 nan 8.230 nan 0.000 0.438 151 Y N -0.682 119.701 120.300 0.139 0.000 2.030 151 Y HA -0.412 4.138 4.550 0.001 0.000 0.272 151 Y C 2.423 178.408 175.900 0.142 0.000 1.185 151 Y CA 2.572 60.742 58.100 0.116 0.000 1.120 151 Y CB -1.009 37.518 38.460 0.112 0.000 0.955 151 Y HN 0.349 nan 8.280 nan 0.000 0.495 152 F N 0.405 120.425 119.950 0.118 0.000 2.216 152 F HA -0.193 4.334 4.527 0.001 0.000 0.300 152 F C 2.224 178.050 175.800 0.043 0.000 1.085 152 F CA 2.220 60.236 58.000 0.027 0.000 1.326 152 F CB -0.622 38.437 39.000 0.098 0.000 1.027 152 F HN 0.057 nan 8.300 nan 0.000 0.497 153 T N 0.210 114.848 114.554 0.141 0.000 2.812 153 T HA -0.070 4.280 4.350 0.001 0.000 0.264 153 T C 2.232 176.878 174.700 -0.090 0.000 1.042 153 T CA 1.209 63.344 62.100 0.060 0.000 1.140 153 T CB -0.713 68.134 68.868 -0.034 0.000 0.870 153 T HN 0.337 nan 8.240 nan 0.000 0.445 154 A N 1.409 124.184 122.820 -0.075 0.000 1.873 154 A HA 0.044 4.365 4.320 0.001 0.000 0.215 154 A C 2.244 179.846 177.584 0.029 0.000 1.186 154 A CA 1.182 53.284 52.037 0.108 0.000 0.616 154 A CB -0.839 18.225 19.000 0.108 0.000 0.823 154 A HN 0.390 nan 8.150 nan 0.000 0.442 155 L N 0.230 121.333 121.223 -0.200 0.000 2.046 155 L HA -0.022 4.318 4.340 0.001 0.000 0.208 155 L C 2.347 179.071 176.870 -0.244 0.000 1.077 155 L CA 2.423 57.107 54.840 -0.260 0.000 0.747 155 L CB -1.057 40.696 42.059 -0.510 0.000 0.896 155 L HN 0.292 nan 8.230 nan 0.000 0.432 156 G N -1.256 107.317 108.800 -0.380 0.000 2.418 156 G HA2 -0.337 3.624 3.960 0.001 0.000 0.217 156 G HA3 -0.337 3.624 3.960 0.001 0.000 0.217 156 G C 1.545 176.137 174.900 -0.512 0.000 1.158 156 G CA 0.805 45.595 45.100 -0.516 0.000 0.771 156 G HN 0.475 nan 8.290 nan 0.000 0.545 157 F N 1.655 121.323 119.950 -0.470 0.000 2.069 157 F HA -0.079 4.449 4.527 0.001 0.000 0.298 157 F C 2.702 178.413 175.800 -0.147 0.000 1.113 157 F CA 2.104 59.927 58.000 -0.296 0.000 1.214 157 F CB -0.353 38.654 39.000 0.010 0.000 0.978 157 F HN 0.111 nan 8.300 nan 0.000 0.474 158 R N 0.495 120.954 120.500 -0.068 0.000 2.097 158 R HA -0.188 4.152 4.340 0.001 0.000 0.236 158 R C 2.344 178.562 176.300 -0.137 0.000 1.135 158 R CA 2.440 58.465 56.100 -0.125 0.000 0.934 158 R CB -0.771 29.560 30.300 0.052 0.000 0.846 158 R HN 0.480 nan 8.270 nan 0.000 0.431 159 L N 0.497 121.671 121.223 -0.081 0.000 2.083 159 L HA -0.183 4.158 4.340 0.001 0.000 0.209 159 L C 2.457 179.318 176.870 -0.015 0.000 1.083 159 L CA 1.057 55.892 54.840 -0.009 0.000 0.752 159 L CB -0.341 41.683 42.059 -0.059 0.000 0.899 159 L HN 0.329 nan 8.230 nan 0.000 0.433 160 L N -0.623 120.484 121.223 -0.194 0.000 2.109 160 L HA -0.156 4.184 4.340 0.001 0.000 0.207 160 L C 2.793 179.652 176.870 -0.019 0.000 1.086 160 L CA 0.973 55.720 54.840 -0.155 0.000 0.760 160 L CB -0.360 41.457 42.059 -0.403 0.000 0.910 160 L HN 0.240 nan 8.230 nan 0.000 0.437 161 R N -0.020 120.339 120.500 -0.235 0.000 2.093 161 R HA -0.119 4.221 4.340 0.001 0.000 0.224 161 R C 2.184 178.416 176.300 -0.114 0.000 1.101 161 R CA 0.944 56.900 56.100 -0.239 0.000 0.979 161 R CB 0.006 29.983 30.300 -0.539 0.000 0.877 161 R HN 0.387 nan 8.270 nan 0.000 0.441 162 Q N -0.726 119.031 119.800 -0.071 0.000 2.226 162 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 162 Q C 0.622 176.550 176.000 -0.120 0.000 0.975 162 Q CA 1.333 57.101 55.803 -0.059 0.000 0.866 162 Q CB 0.077 28.800 28.738 -0.025 0.000 0.915 162 Q HN 0.548 nan 8.270 nan 0.000 0.440 163 H N -1.562 117.486 119.070 -0.036 0.000 2.537 163 H HA 0.218 4.774 4.556 0.001 0.000 0.295 163 H C 0.957 176.181 175.328 -0.172 0.000 1.054 163 H CA 0.562 56.586 56.048 -0.039 0.000 1.156 163 H CB 0.487 30.296 29.762 0.077 0.000 1.468 163 H HN 0.421 nan 8.280 nan 0.000 0.551 164 G N -0.109 108.627 108.800 -0.108 0.000 2.299 164 G HA2 -0.306 3.654 3.960 0.001 0.000 0.237 164 G HA3 -0.306 3.654 3.960 0.001 0.000 0.237 164 G C 0.292 175.022 174.900 -0.283 0.000 1.027 164 G CA -0.197 44.766 45.100 -0.229 0.000 0.619 164 G HN 0.281 nan 8.290 nan 0.000 0.513 165 F N 1.608 121.435 119.950 -0.206 0.000 2.628 165 F HA 0.345 4.873 4.527 0.001 0.000 0.362 165 F C 0.994 176.675 175.800 -0.199 0.000 1.148 165 F CA 0.472 58.269 58.000 -0.339 0.000 1.352 165 F CB 0.347 39.003 39.000 -0.573 0.000 1.081 165 F HN 0.173 nan 8.300 nan 0.000 0.605 166 N N 3.667 122.408 118.700 0.069 0.000 2.439 166 N HA 0.439 5.179 4.740 0.001 0.000 0.249 166 N C -1.293 174.384 175.510 0.278 0.000 1.003 166 N CA -0.103 53.032 53.050 0.142 0.000 0.942 166 N CB 0.239 38.810 38.487 0.140 0.000 1.115 166 N HN 0.445 nan 8.380 nan 0.000 0.505 167 I N 1.244 121.945 120.570 0.218 0.000 2.533 167 I HA 0.228 4.399 4.170 0.001 0.000 0.290 167 I C 0.036 176.363 176.117 0.351 0.000 1.056 167 I CA -0.931 60.542 61.300 0.288 0.000 1.057 167 I CB 1.955 40.096 38.000 0.234 0.000 1.240 167 I HN 0.385 nan 8.210 nan 0.000 0.423 168 S N 3.292 119.179 115.700 0.312 0.000 2.592 168 S HA 0.082 4.553 4.470 0.001 0.000 0.271 168 S C 1.047 175.833 174.600 0.309 0.000 1.326 168 S CA -0.293 58.072 58.200 0.275 0.000 1.024 168 S CB 1.092 64.408 63.200 0.194 0.000 0.921 168 S HN 0.739 nan 8.310 nan 0.000 0.527 169 Q N 1.682 121.622 119.800 0.233 0.000 2.297 169 Q HA -0.065 4.276 4.340 0.001 0.000 0.204 169 Q C 0.533 176.654 176.000 0.202 0.000 0.962 169 Q CA 1.264 57.154 55.803 0.145 0.000 0.879 169 Q CB -0.253 28.525 28.738 0.067 0.000 0.947 169 Q HN 0.621 nan 8.270 nan 0.000 0.462 170 D N 1.102 121.598 120.400 0.161 0.000 2.311 170 D HA -0.103 4.538 4.640 0.001 0.000 0.212 170 D C 1.646 178.027 176.300 0.136 0.000 0.972 170 D CA 0.801 54.881 54.000 0.134 0.000 0.887 170 D CB 0.112 40.974 40.800 0.103 0.000 0.915 170 D HN 0.180 nan 8.370 nan 0.000 0.497 171 V N 0.216 120.202 119.914 0.119 0.000 3.026 171 V HA -0.188 3.932 4.120 0.001 0.000 0.265 171 V C 1.329 177.348 176.094 -0.125 0.000 1.121 171 V CA 1.046 63.340 62.300 -0.010 0.000 1.142 171 V CB -0.664 31.114 31.823 -0.075 0.000 0.730 171 V HN 0.121 nan 8.190 nan 0.000 0.503 172 F N -0.576 119.406 119.950 0.053 0.000 2.664 172 F HA 0.260 4.788 4.527 0.001 0.000 0.303 172 F C 1.891 177.805 175.800 0.190 0.000 1.092 172 F CA -0.206 57.877 58.000 0.139 0.000 1.305 172 F CB -0.342 38.665 39.000 0.012 0.000 1.054 172 F HN 0.105 nan 8.300 nan 0.000 0.565 173 N N 0.371 119.202 118.700 0.218 0.000 2.188 173 N HA -0.145 4.595 4.740 0.001 0.000 0.184 173 N C 1.823 177.357 175.510 0.041 0.000 1.018 173 N CA 1.442 54.533 53.050 0.067 0.000 0.858 173 N CB -0.533 37.971 38.487 0.028 0.000 0.989 173 N HN 0.388 nan 8.380 nan 0.000 0.426 174 C N -0.594 118.748 119.300 0.071 0.000 2.493 174 C HA 0.214 4.674 4.460 0.001 0.000 0.318 174 C C 1.142 175.955 174.990 -0.295 0.000 1.411 174 C CA -0.539 58.416 59.018 -0.107 0.000 1.589 174 C CB -2.594 25.046 27.740 -0.166 0.000 1.595 174 C HN 0.101 nan 8.230 nan 0.000 0.600 175 F N 0.367 120.302 119.950 -0.024 0.000 2.798 175 F HA 0.356 4.883 4.527 0.001 0.000 0.328 175 F C 1.158 176.887 175.800 -0.118 0.000 1.098 175 F CA -0.395 57.627 58.000 0.036 0.000 1.172 175 F CB 0.119 39.271 39.000 0.253 0.000 1.072 175 F HN 0.070 nan 8.300 nan 0.000 0.555 176 K N 0.978 121.286 120.400 -0.153 0.000 2.106 176 K HA 0.312 4.632 4.320 0.001 0.000 0.246 176 K C -0.092 176.412 176.600 -0.160 0.000 0.987 176 K CA -0.898 55.201 56.287 -0.314 0.000 0.904 176 K CB 0.801 33.069 32.500 -0.387 0.000 1.071 176 K HN 0.018 nan 8.250 nan 0.000 0.453 177 N N 0.036 118.652 118.700 -0.140 0.000 2.326 177 N HA -0.058 4.683 4.740 0.001 0.000 0.239 177 N C 0.322 175.785 175.510 -0.078 0.000 1.301 177 N CA -0.124 52.877 53.050 -0.081 0.000 0.909 177 N CB 0.274 38.727 38.487 -0.056 0.000 1.156 177 N HN 0.525 nan 8.380 nan 0.000 0.462 178 E N -0.608 119.558 120.200 -0.056 0.000 2.333 178 E HA -0.233 4.117 4.350 0.001 0.000 0.200 178 E C 0.862 177.433 176.600 -0.048 0.000 1.010 178 E CA 1.141 57.511 56.400 -0.050 0.000 0.841 178 E CB -0.139 29.540 29.700 -0.036 0.000 0.757 178 E HN 0.557 nan 8.360 nan 0.000 0.508 179 K N -0.724 119.646 120.400 -0.050 0.000 2.186 179 K HA 0.052 4.372 4.320 0.001 0.000 0.202 179 K C 1.080 177.645 176.600 -0.058 0.000 1.052 179 K CA 0.550 56.810 56.287 -0.045 0.000 0.965 179 K CB 0.414 32.892 32.500 -0.037 0.000 0.746 179 K HN 0.167 nan 8.250 nan 0.000 0.457 180 G N 1.759 110.507 108.800 -0.086 0.000 2.289 180 G HA2 -0.216 3.745 3.960 0.001 0.000 0.280 180 G HA3 -0.216 3.745 3.960 0.001 0.000 0.280 180 G C 0.347 175.182 174.900 -0.108 0.000 1.089 180 G CA 0.133 45.167 45.100 -0.109 0.000 0.939 180 G HN 0.330 nan 8.290 nan 0.000 0.499 181 I N -1.808 118.693 120.570 -0.115 0.000 4.730 181 I HA 0.285 4.456 4.170 0.001 0.000 0.332 181 I C 0.680 176.737 176.117 -0.100 0.000 1.299 181 I CA 0.019 61.269 61.300 -0.084 0.000 1.294 181 I CB 0.679 38.653 38.000 -0.043 0.000 1.317 181 I HN 0.145 nan 8.210 nan 0.000 0.457 182 D N -0.834 119.471 120.400 -0.158 0.000 2.812 182 D HA 0.460 5.100 4.640 0.001 0.000 0.318 182 D C -1.258 174.829 176.300 -0.355 0.000 1.234 182 D CA -0.331 53.576 54.000 -0.155 0.000 0.989 182 D CB 1.740 42.517 40.800 -0.038 0.000 1.442 182 D HN -0.281 nan 8.370 nan 0.000 0.537 183 F N 0.822 120.531 119.950 -0.403 0.000 2.425 183 F HA 0.397 4.924 4.527 0.001 0.000 0.331 183 F C 0.578 176.154 175.800 -0.374 0.000 1.085 183 F CA -0.748 56.942 58.000 -0.518 0.000 1.028 183 F CB 1.085 39.404 39.000 -1.136 0.000 1.177 183 F HN -0.144 nan 8.300 nan 0.000 0.487 184 K N 1.861 122.262 120.400 0.002 0.000 2.453 184 K HA 0.174 4.494 4.320 0.001 0.000 0.280 184 K C 0.880 177.584 176.600 0.172 0.000 1.045 184 K CA 0.189 56.517 56.287 0.068 0.000 1.059 184 K CB 0.570 33.121 32.500 0.085 0.000 0.901 184 K HN 0.807 nan 8.250 nan 0.000 0.475 185 A N 2.934 125.865 122.820 0.184 0.000 1.978 185 A HA -0.221 4.099 4.320 0.001 0.000 0.220 185 A C 2.161 179.886 177.584 0.234 0.000 1.170 185 A CA 2.034 54.234 52.037 0.273 0.000 0.636 185 A CB -0.639 18.473 19.000 0.187 0.000 0.810 185 A HN 0.856 nan 8.150 nan 0.000 0.448 186 S N 0.318 116.119 115.700 0.168 0.000 2.420 186 S HA -0.180 4.290 4.470 0.001 0.000 0.237 186 S C 1.682 176.386 174.600 0.174 0.000 1.023 186 S CA 1.617 59.900 58.200 0.138 0.000 0.991 186 S CB -0.839 62.422 63.200 0.101 0.000 0.792 186 S HN 0.514 nan 8.310 nan 0.000 0.488 187 L N 1.122 122.497 121.223 0.254 0.000 2.362 187 L HA 0.067 4.407 4.340 0.001 0.000 0.219 187 L C 2.917 179.932 176.870 0.242 0.000 1.134 187 L CA 0.714 55.730 54.840 0.293 0.000 0.807 187 L CB -0.801 41.512 42.059 0.423 0.000 0.927 187 L HN 0.459 nan 8.230 nan 0.000 0.447 188 A N -0.363 122.592 122.820 0.225 0.000 2.234 188 A HA -0.203 4.118 4.320 0.001 0.000 0.216 188 A C 2.162 179.774 177.584 0.047 0.000 1.167 188 A CA 1.307 53.396 52.037 0.086 0.000 0.698 188 A CB -0.285 18.758 19.000 0.070 0.000 0.779 188 A HN 0.547 nan 8.150 nan 0.000 0.475 189 Q N -1.233 118.611 119.800 0.074 0.000 2.373 189 Q HA -0.018 4.322 4.340 0.001 0.000 0.210 189 Q C 0.136 176.164 176.000 0.047 0.000 0.913 189 Q CA 0.323 56.155 55.803 0.048 0.000 0.911 189 Q CB 0.174 28.943 28.738 0.051 0.000 1.040 189 Q HN 0.522 nan 8.270 nan 0.000 0.521 190 D N 0.932 121.378 120.400 0.077 0.000 2.671 190 D HA 0.013 4.653 4.640 0.001 0.000 0.228 190 D C 0.430 176.770 176.300 0.068 0.000 1.102 190 D CA 0.253 54.301 54.000 0.080 0.000 1.044 190 D CB 0.265 41.144 40.800 0.131 0.000 1.113 190 D HN 0.021 nan 8.370 nan 0.000 0.480 191 T N 1.050 115.624 114.554 0.033 0.000 2.624 191 T HA -0.269 4.082 4.350 0.001 0.000 0.268 191 T C 1.773 176.501 174.700 0.047 0.000 1.041 191 T CA 1.394 63.506 62.100 0.021 0.000 1.159 191 T CB -0.081 68.788 68.868 0.002 0.000 0.863 191 T HN 0.401 nan 8.240 nan 0.000 0.434 192 K N 0.533 120.954 120.400 0.036 0.000 2.113 192 K HA -0.141 4.179 4.320 0.001 0.000 0.208 192 K C 2.431 179.164 176.600 0.223 0.000 1.047 192 K CA 1.646 57.967 56.287 0.056 0.000 0.928 192 K CB -0.507 31.935 32.500 -0.095 0.000 0.716 192 K HN 0.420 nan 8.250 nan 0.000 0.446 193 G N 0.226 109.146 108.800 0.201 0.000 2.453 193 G HA2 -0.144 3.817 3.960 0.001 0.000 0.215 193 G HA3 -0.144 3.817 3.960 0.001 0.000 0.215 193 G C 1.396 176.392 174.900 0.159 0.000 1.147 193 G CA 0.079 45.330 45.100 0.251 0.000 0.802 193 G HN 0.125 nan 8.290 nan 0.000 0.535 194 M N 0.109 119.777 119.600 0.112 0.000 2.229 194 M HA 0.073 4.553 4.480 0.001 0.000 0.264 194 M C 2.407 178.754 176.300 0.079 0.000 1.063 194 M CA 0.760 56.098 55.300 0.063 0.000 1.114 194 M CB -0.751 31.845 32.600 -0.007 0.000 1.387 194 M HN 0.292 nan 8.290 nan 0.000 0.420 195 L N 0.788 122.070 121.223 0.099 0.000 2.017 195 L HA -0.188 4.152 4.340 0.001 0.000 0.208 195 L C 2.394 179.377 176.870 0.188 0.000 1.073 195 L CA 1.841 56.765 54.840 0.139 0.000 0.745 195 L CB -0.728 41.411 42.059 0.132 0.000 0.894 195 L HN 0.248 nan 8.230 nan 0.000 0.432 196 Q N -0.710 119.172 119.800 0.137 0.000 2.124 196 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 196 Q C 2.262 178.318 176.000 0.093 0.000 0.977 196 Q CA 1.620 57.470 55.803 0.078 0.000 0.850 196 Q CB -0.655 28.055 28.738 -0.046 0.000 0.901 196 Q HN 0.491 nan 8.270 nan 0.000 0.429 197 L N -0.129 121.145 121.223 0.086 0.000 2.093 197 L HA -0.167 4.173 4.340 0.001 0.000 0.208 197 L C 2.254 179.120 176.870 -0.006 0.000 1.085 197 L CA 1.568 56.418 54.840 0.016 0.000 0.755 197 L CB -0.784 41.257 42.059 -0.030 0.000 0.904 197 L HN 0.146 nan 8.230 nan 0.000 0.435 198 Y N 0.681 120.956 120.300 -0.042 0.000 2.070 198 Y HA -0.255 4.296 4.550 0.001 0.000 0.280 198 Y C 2.444 178.415 175.900 0.119 0.000 1.148 198 Y CA 2.231 60.333 58.100 0.004 0.000 1.125 198 Y CB -0.297 38.187 38.460 0.041 0.000 0.975 198 Y HN 0.281 nan 8.280 nan 0.000 0.492 199 E N 0.417 120.685 120.200 0.113 0.000 2.085 199 E HA -0.245 4.105 4.350 0.001 0.000 0.194 199 E C 2.396 179.014 176.600 0.030 0.000 0.994 199 E CA 1.274 57.696 56.400 0.037 0.000 0.801 199 E CB -0.798 28.977 29.700 0.125 0.000 0.743 199 E HN 0.602 nan 8.360 nan 0.000 0.453 200 A N 1.670 124.512 122.820 0.037 0.000 1.969 200 A HA -0.168 4.152 4.320 0.001 0.000 0.218 200 A C 2.428 179.980 177.584 -0.054 0.000 1.169 200 A CA 1.981 54.071 52.037 0.088 0.000 0.635 200 A CB -0.569 18.550 19.000 0.197 0.000 0.810 200 A HN 0.347 nan 8.150 nan 0.000 0.445 201 S N -0.756 114.782 115.700 -0.271 0.000 2.399 201 S HA -0.130 4.341 4.470 0.001 0.000 0.231 201 S C 1.488 175.799 174.600 -0.482 0.000 1.022 201 S CA 1.265 59.196 58.200 -0.447 0.000 0.983 201 S CB -0.853 61.989 63.200 -0.596 0.000 0.803 201 S HN 0.398 nan 8.310 nan 0.000 0.480 202 F N 0.839 120.590 119.950 -0.332 0.000 2.771 202 F HA 0.281 4.808 4.527 0.001 0.000 0.299 202 F C 1.081 176.677 175.800 -0.341 0.000 1.177 202 F CA 0.163 57.967 58.000 -0.327 0.000 1.450 202 F CB -0.238 38.454 39.000 -0.513 0.000 1.114 202 F HN 0.209 nan 8.300 nan 0.000 0.587 203 L N 0.548 121.636 121.223 -0.225 0.000 2.653 203 L HA 0.139 4.479 4.340 0.001 0.000 0.231 203 L C 0.617 177.461 176.870 -0.044 0.000 1.153 203 L CA -0.002 54.669 54.840 -0.281 0.000 0.933 203 L CB -0.966 40.939 42.059 -0.258 0.000 1.175 203 L HN 0.058 nan 8.230 nan 0.000 0.473 204 L N -1.198 120.013 121.223 -0.020 0.000 2.485 204 L HA 0.261 4.602 4.340 0.001 0.000 0.275 204 L C 0.269 177.181 176.870 0.070 0.000 1.207 204 L CA 0.004 54.859 54.840 0.025 0.000 0.855 204 L CB 0.386 42.424 42.059 -0.036 0.000 1.114 204 L HN 0.134 nan 8.230 nan 0.000 0.485 205 R N 1.787 122.334 120.500 0.078 0.000 2.944 205 R HA 0.416 4.756 4.340 0.001 0.000 0.233 205 R C -0.642 175.699 176.300 0.068 0.000 1.346 205 R CA -1.141 55.009 56.100 0.083 0.000 1.082 205 R CB 0.849 31.199 30.300 0.083 0.000 1.434 205 R HN 0.601 nan 8.270 nan 0.000 0.510 206 K N 0.516 120.954 120.400 0.062 0.000 2.484 206 K HA -0.018 4.302 4.320 0.001 0.000 0.280 206 K C 0.493 177.124 176.600 0.052 0.000 1.013 206 K CA 1.366 57.685 56.287 0.053 0.000 1.029 206 K CB 0.196 32.723 32.500 0.045 0.000 0.902 206 K HN 0.756 nan 8.250 nan 0.000 0.481 207 G N 3.162 111.992 108.800 0.049 0.000 2.205 207 G HA2 -0.286 3.674 3.960 0.001 0.000 0.261 207 G HA3 -0.286 3.674 3.960 0.001 0.000 0.261 207 G C -0.298 174.630 174.900 0.046 0.000 0.980 207 G CA 0.387 45.515 45.100 0.048 0.000 0.632 207 G HN 0.755 nan 8.290 nan 0.000 0.533 208 E N 1.387 121.614 120.200 0.045 0.000 1.852 208 E HA 0.201 4.552 4.350 0.001 0.000 0.276 208 E C 0.518 177.128 176.600 0.017 0.000 1.163 208 E CA -0.285 56.137 56.400 0.036 0.000 1.117 208 E CB 0.235 29.961 29.700 0.043 0.000 1.124 208 E HN 0.368 nan 8.360 nan 0.000 0.458 209 D N 1.099 121.514 120.400 0.024 0.000 2.178 209 D HA -0.126 4.514 4.640 0.001 0.000 0.201 209 D C 1.477 177.787 176.300 0.017 0.000 0.980 209 D CA 1.234 55.248 54.000 0.024 0.000 0.842 209 D CB 0.155 40.972 40.800 0.030 0.000 0.948 209 D HN 0.277 nan 8.370 nan 0.000 0.472 210 T N 1.636 116.196 114.554 0.010 0.000 2.684 210 T HA -0.096 4.254 4.350 0.001 0.000 0.267 210 T C 2.250 176.939 174.700 -0.018 0.000 1.036 210 T CA 0.608 62.722 62.100 0.024 0.000 1.148 210 T CB -0.246 68.634 68.868 0.020 0.000 0.863 210 T HN 0.151 nan 8.240 nan 0.000 0.436 211 L N 0.738 121.885 121.223 -0.127 0.000 2.131 211 L HA -0.081 4.259 4.340 0.001 0.000 0.210 211 L C 2.774 179.522 176.870 -0.204 0.000 1.092 211 L CA 1.247 55.936 54.840 -0.251 0.000 0.759 211 L CB -0.518 41.398 42.059 -0.237 0.000 0.903 211 L HN 0.261 nan 8.230 nan 0.000 0.435 212 E N 0.980 121.117 120.200 -0.105 0.000 2.072 212 E HA -0.236 4.115 4.350 0.001 0.000 0.191 212 E C 2.028 178.604 176.600 -0.041 0.000 0.985 212 E CA 1.178 57.530 56.400 -0.079 0.000 0.801 212 E CB -0.284 29.414 29.700 -0.004 0.000 0.750 212 E HN 0.239 nan 8.360 nan 0.000 0.452 213 L N 0.482 121.723 121.223 0.029 0.000 2.017 213 L HA -0.010 4.330 4.340 0.001 0.000 0.208 213 L C 2.290 179.209 176.870 0.082 0.000 1.073 213 L CA 2.291 57.206 54.840 0.125 0.000 0.745 213 L CB -1.140 41.059 42.059 0.233 0.000 0.894 213 L HN 0.214 nan 8.230 nan 0.000 0.432 214 A N -0.420 122.370 122.820 -0.050 0.000 1.908 214 A HA -0.283 4.037 4.320 0.001 0.000 0.218 214 A C 2.534 179.978 177.584 -0.233 0.000 1.181 214 A CA 1.947 53.749 52.037 -0.392 0.000 0.627 214 A CB -0.708 18.000 19.000 -0.485 0.000 0.818 214 A HN 0.534 nan 8.150 nan 0.000 0.445 215 R N -0.071 120.291 120.500 -0.229 0.000 2.080 215 R HA -0.191 4.150 4.340 0.001 0.000 0.236 215 R C 2.090 178.365 176.300 -0.043 0.000 1.137 215 R CA 1.956 57.916 56.100 -0.233 0.000 0.943 215 R CB -0.369 29.690 30.300 -0.401 0.000 0.846 215 R HN 0.702 nan 8.270 nan 0.000 0.431 216 E N -0.354 119.846 120.200 -0.001 0.000 2.058 216 E HA -0.233 4.117 4.350 0.001 0.000 0.194 216 E C 1.861 178.508 176.600 0.077 0.000 0.997 216 E CA 1.450 57.886 56.400 0.060 0.000 0.801 216 E CB -0.337 29.415 29.700 0.087 0.000 0.746 216 E HN 0.292 nan 8.360 nan 0.000 0.450 217 F N 1.801 121.706 119.950 -0.075 0.000 2.026 217 F HA -0.215 4.312 4.527 0.001 0.000 0.296 217 F C 2.384 178.126 175.800 -0.098 0.000 1.133 217 F CA 1.745 59.688 58.000 -0.096 0.000 1.188 217 F CB -0.692 38.173 39.000 -0.225 0.000 0.968 217 F HN -0.055 nan 8.300 nan 0.000 0.476 218 A N -0.737 121.978 122.820 -0.175 0.000 1.978 218 A HA -0.192 4.129 4.320 0.001 0.000 0.220 218 A C 2.155 179.639 177.584 -0.167 0.000 1.170 218 A CA 2.338 54.252 52.037 -0.205 0.000 0.636 218 A CB -1.438 17.566 19.000 0.006 0.000 0.810 218 A HN 0.526 nan 8.150 nan 0.000 0.448 219 T N -0.092 114.434 114.554 -0.047 0.000 2.732 219 T HA -0.103 4.248 4.350 0.001 0.000 0.261 219 T C 1.938 176.561 174.700 -0.129 0.000 1.040 219 T CA 1.659 63.723 62.100 -0.061 0.000 1.145 219 T CB -0.176 68.754 68.868 0.104 0.000 0.866 219 T HN 0.587 nan 8.240 nan 0.000 0.427 220 K N 0.562 120.891 120.400 -0.118 0.000 2.009 220 K HA -0.106 4.215 4.320 0.001 0.000 0.210 220 K C 2.749 179.243 176.600 -0.177 0.000 1.049 220 K CA 1.465 57.682 56.287 -0.115 0.000 0.929 220 K CB -0.759 31.690 32.500 -0.084 0.000 0.714 220 K HN 0.382 nan 8.250 nan 0.000 0.440 221 C N 1.226 120.346 119.300 -0.301 0.000 2.393 221 C HA -0.119 4.341 4.460 0.001 0.000 0.276 221 C C 2.417 177.275 174.990 -0.220 0.000 1.215 221 C CA 0.686 59.512 59.018 -0.320 0.000 1.743 221 C CB -0.909 26.489 27.740 -0.570 0.000 2.044 221 C HN 0.440 nan 8.230 nan 0.000 0.464 222 L N 0.979 122.061 121.223 -0.235 0.000 2.265 222 L HA -0.072 4.269 4.340 0.001 0.000 0.215 222 L C 2.544 179.313 176.870 -0.167 0.000 1.117 222 L CA 2.081 56.799 54.840 -0.203 0.000 0.782 222 L CB -0.953 40.929 42.059 -0.295 0.000 0.914 222 L HN 0.548 nan 8.230 nan 0.000 0.441 223 Q N -0.582 119.125 119.800 -0.155 0.000 2.137 223 Q HA -0.128 4.213 4.340 0.001 0.000 0.198 223 Q C 2.121 178.073 176.000 -0.080 0.000 0.960 223 Q CA 1.490 57.228 55.803 -0.110 0.000 0.847 223 Q CB 0.031 28.715 28.738 -0.090 0.000 0.915 223 Q HN 0.380 nan 8.270 nan 0.000 0.448 224 K N 0.186 120.536 120.400 -0.083 0.000 2.032 224 K HA -0.147 4.174 4.320 0.001 0.000 0.209 224 K C 2.013 178.583 176.600 -0.050 0.000 1.048 224 K CA 1.596 57.847 56.287 -0.060 0.000 0.927 224 K CB -0.095 32.367 32.500 -0.063 0.000 0.712 224 K HN 0.117 nan 8.250 nan 0.000 0.441 225 K N 0.552 120.917 120.400 -0.058 0.000 2.360 225 K HA -0.111 4.209 4.320 0.001 0.000 0.201 225 K C 1.804 178.384 176.600 -0.033 0.000 1.046 225 K CA 0.531 56.793 56.287 -0.042 0.000 0.945 225 K CB 0.015 32.488 32.500 -0.044 0.000 0.750 225 K HN 0.013 nan 8.250 nan 0.000 0.464 226 L N 0.923 122.122 121.223 -0.041 0.000 2.375 226 L HA -0.004 4.336 4.340 0.001 0.000 0.215 226 L C 0.094 176.950 176.870 -0.024 0.000 1.108 226 L CA 1.420 56.242 54.840 -0.031 0.000 0.830 226 L CB 0.363 42.397 42.059 -0.042 0.000 0.959 226 L HN -0.013 nan 8.230 nan 0.000 0.457 227 D N 0.345 120.729 120.400 -0.027 0.000 3.072 227 D HA 0.131 4.772 4.640 0.001 0.000 0.250 227 D C 0.105 176.395 176.300 -0.016 0.000 1.304 227 D CA 0.080 54.068 54.000 -0.020 0.000 0.861 227 D CB 0.454 41.241 40.800 -0.021 0.000 1.062 227 D HN 0.275 nan 8.370 nan 0.000 0.481 232 E N 1.730 121.927 120.200 -0.005 0.000 2.926 232 E HA 0.253 4.604 4.350 0.001 0.000 0.232 232 E C 0.045 176.641 176.600 -0.007 0.000 1.095 232 E CA -0.150 56.246 56.400 -0.007 0.000 1.755 232 E CB 0.742 30.438 29.700 -0.007 0.000 2.411 232 E HN 0.374 nan 8.360 nan 0.000 1.046 233 I N 2.738 123.304 120.570 -0.006 0.000 3.004 233 I HA -0.019 4.151 4.170 0.001 0.000 0.287 233 I C 0.726 176.840 176.117 -0.004 0.000 1.144 233 I CA -0.289 61.007 61.300 -0.006 0.000 1.353 233 I CB 0.251 38.250 38.000 -0.003 0.000 1.417 233 I HN 0.139 nan 8.210 nan 0.000 0.602 234 D N 3.305 123.700 120.400 -0.008 0.000 2.506 234 D HA -0.083 4.558 4.640 0.001 0.000 0.234 234 D C 0.877 177.182 176.300 0.008 0.000 1.143 234 D CA 0.460 54.455 54.000 -0.008 0.000 0.871 234 D CB 0.894 41.681 40.800 -0.020 0.000 1.190 234 D HN 0.521 nan 8.370 nan 0.000 0.459 235 E N 2.651 122.855 120.200 0.006 0.000 2.028 235 E HA -0.184 4.167 4.350 0.001 0.000 0.191 235 E C 1.630 178.256 176.600 0.043 0.000 0.988 235 E CA 0.752 57.163 56.400 0.018 0.000 0.799 235 E CB 0.023 29.726 29.700 0.004 0.000 0.755 235 E HN 0.498 nan 8.360 nan 0.000 0.447 236 N N 1.246 119.967 118.700 0.035 0.000 2.043 236 N HA -0.185 4.556 4.740 0.001 0.000 0.193 236 N C 1.973 177.577 175.510 0.157 0.000 1.037 236 N CA 0.871 53.966 53.050 0.075 0.000 0.851 236 N CB -0.543 37.964 38.487 0.033 0.000 1.027 236 N HN 0.085 nan 8.380 nan 0.000 0.422 237 L N 0.817 122.096 121.223 0.092 0.000 2.187 237 L HA -0.054 4.286 4.340 0.001 0.000 0.213 237 L C 1.978 178.949 176.870 0.169 0.000 1.100 237 L CA 1.142 56.046 54.840 0.107 0.000 0.765 237 L CB -0.542 41.528 42.059 0.018 0.000 0.904 237 L HN 0.089 nan 8.230 nan 0.000 0.437 238 L N -1.247 120.049 121.223 0.123 0.000 2.095 238 L HA -0.080 4.261 4.340 0.001 0.000 0.204 238 L C 2.214 179.175 176.870 0.152 0.000 1.080 238 L CA 1.586 56.490 54.840 0.107 0.000 0.759 238 L CB -0.419 41.676 42.059 0.059 0.000 0.914 238 L HN 0.238 nan 8.230 nan 0.000 0.439 239 L N -2.000 119.328 121.223 0.175 0.000 2.201 239 L HA -0.222 4.119 4.340 0.001 0.000 0.212 239 L C 2.324 179.397 176.870 0.339 0.000 1.105 239 L CA 0.804 55.764 54.840 0.200 0.000 0.775 239 L CB -0.582 41.560 42.059 0.138 0.000 0.913 239 L HN 0.535 nan 8.230 nan 0.000 0.440 240 W N 0.760 122.193 121.300 0.221 0.000 2.436 240 W HA -0.088 4.573 4.660 0.001 0.000 0.284 240 W C 2.099 178.759 176.519 0.236 0.000 1.225 240 W CA 1.105 58.657 57.345 0.346 0.000 1.271 240 W CB 0.074 29.692 29.460 0.264 0.000 1.114 240 W HN 0.107 nan 8.180 nan 0.000 0.559 241 I N 0.365 121.152 120.570 0.363 0.000 2.286 241 I HA -0.275 3.896 4.170 0.001 0.000 0.245 241 I C 2.556 178.713 176.117 0.066 0.000 1.104 241 I CA 1.025 62.429 61.300 0.174 0.000 1.397 241 I CB -0.468 37.581 38.000 0.081 0.000 1.072 241 I HN -0.205 nan 8.210 nan 0.000 0.417 242 R N -0.346 120.206 120.500 0.086 0.000 2.096 242 R HA -0.209 4.132 4.340 0.001 0.000 0.235 242 R C 2.299 178.613 176.300 0.025 0.000 1.127 242 R CA 1.343 57.465 56.100 0.035 0.000 0.968 242 R CB -0.780 29.554 30.300 0.055 0.000 0.861 242 R HN 0.555 nan 8.270 nan 0.000 0.440 243 H N 0.328 119.347 119.070 -0.086 0.000 2.293 243 H HA -0.035 4.522 4.556 0.001 0.000 0.300 243 H C 1.700 176.879 175.328 -0.250 0.000 1.082 243 H CA 1.610 57.493 56.048 -0.275 0.000 1.308 243 H CB 0.319 29.744 29.762 -0.562 0.000 1.375 243 H HN 0.081 nan 8.280 nan 0.000 0.495 244 S N 0.413 116.015 115.700 -0.164 0.000 2.447 244 S HA -0.043 4.428 4.470 0.001 0.000 0.233 244 S C 2.245 176.810 174.600 -0.057 0.000 1.006 244 S CA 0.388 58.516 58.200 -0.120 0.000 0.957 244 S CB 0.012 63.292 63.200 0.132 0.000 0.773 244 S HN 0.331 nan 8.310 nan 0.000 0.507 245 L N 0.776 121.922 121.223 -0.129 0.000 2.179 245 L HA -0.044 4.297 4.340 0.001 0.000 0.208 245 L C 1.927 178.748 176.870 -0.082 0.000 1.096 245 L CA 0.789 55.549 54.840 -0.134 0.000 0.779 245 L CB -0.378 41.584 42.059 -0.161 0.000 0.922 245 L HN 0.151 nan 8.230 nan 0.000 0.443 246 D N 0.045 120.374 120.400 -0.118 0.000 2.117 246 D HA 0.062 4.703 4.640 0.001 0.000 0.198 246 D C 0.483 176.721 176.300 -0.103 0.000 0.982 246 D CA 1.214 55.152 54.000 -0.104 0.000 0.828 246 D CB 0.326 41.047 40.800 -0.133 0.000 0.967 246 D HN 0.101 nan 8.370 nan 0.000 0.464 247 L N 0.243 121.341 121.223 -0.209 0.000 2.588 247 L HA 0.259 4.599 4.340 0.001 0.000 0.263 247 L C -2.577 174.026 176.870 -0.445 0.000 0.935 247 L CA -1.749 52.944 54.840 -0.244 0.000 0.891 247 L CB 3.231 45.236 42.059 -0.088 0.000 1.318 247 L HN -0.207 nan 8.230 nan 0.000 0.409 248 P HA 0.095 nan 4.420 nan 0.000 0.271 248 P C 0.833 177.822 177.300 -0.518 0.000 1.233 248 P CA -0.282 62.323 63.100 -0.825 0.000 0.789 248 P CB 1.216 31.756 31.700 -1.933 0.000 0.951 249 L N 0.052 121.098 121.223 -0.295 0.000 2.187 249 L HA -0.204 4.137 4.340 0.001 0.000 0.213 249 L C 2.584 179.420 176.870 -0.056 0.000 1.100 249 L CA 1.596 56.361 54.840 -0.124 0.000 0.765 249 L CB -1.101 40.917 42.059 -0.067 0.000 0.904 249 L HN 0.543 nan 8.230 nan 0.000 0.437 250 H N -1.054 117.855 119.070 -0.268 0.000 2.491 250 H HA -0.164 4.392 4.556 0.001 0.000 0.290 250 H C 1.013 176.223 175.328 -0.196 0.000 1.050 250 H CA 1.201 57.117 56.048 -0.220 0.000 1.309 250 H CB 0.125 29.740 29.762 -0.245 0.000 1.392 250 H HN 0.251 nan 8.280 nan 0.000 0.554 251 W N 0.985 121.946 121.300 -0.564 0.000 3.223 251 W HA 0.352 5.012 4.660 0.001 0.000 0.389 251 W C 0.005 176.345 176.519 -0.298 0.000 1.118 251 W CA -0.479 56.528 57.345 -0.563 0.000 1.902 251 W CB -0.126 29.034 29.460 -0.500 0.000 1.094 251 W HN -0.028 nan 8.180 nan 0.000 0.666 252 R N 0.132 120.606 120.500 -0.043 0.000 2.854 252 R HA 0.706 5.047 4.340 0.001 0.000 0.271 252 R C -0.743 175.553 176.300 -0.005 0.000 0.996 252 R CA -1.019 55.071 56.100 -0.017 0.000 0.961 252 R CB 2.363 32.658 30.300 -0.007 0.000 1.182 252 R HN -0.222 nan 8.270 nan 0.000 0.479 253 I N 1.385 121.935 120.570 -0.033 0.000 2.465 253 I HA 0.110 4.281 4.170 0.001 0.000 0.291 253 I C 1.223 177.363 176.117 0.037 0.000 1.014 253 I CA -0.541 60.721 61.300 -0.063 0.000 1.093 253 I CB 2.095 39.984 38.000 -0.184 0.000 1.267 253 I HN 0.576 nan 8.210 nan 0.000 0.431 254 Q N 3.394 123.198 119.800 0.006 0.000 2.061 254 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 254 Q C 1.999 178.051 176.000 0.087 0.000 0.984 254 Q CA 2.709 58.545 55.803 0.055 0.000 0.846 254 Q CB 0.044 28.672 28.738 -0.184 0.000 0.902 254 Q HN 0.863 nan 8.270 nan 0.000 0.421 255 S N -0.924 114.759 115.700 -0.029 0.000 2.469 255 S HA -0.055 4.415 4.470 0.001 0.000 0.238 255 S C 1.944 176.531 174.600 -0.022 0.000 0.998 255 S CA 1.111 59.293 58.200 -0.029 0.000 0.957 255 S CB -0.177 62.977 63.200 -0.078 0.000 0.764 255 S HN 0.184 nan 8.310 nan 0.000 0.514 256 V N 1.683 121.554 119.914 -0.072 0.000 2.500 256 V HA 0.092 4.212 4.120 0.001 0.000 0.243 256 V C 1.635 177.800 176.094 0.119 0.000 1.039 256 V CA 1.311 63.548 62.300 -0.106 0.000 1.053 256 V CB -0.398 31.145 31.823 -0.467 0.000 0.695 256 V HN 0.555 nan 8.190 nan 0.000 0.463 257 E N 0.030 120.315 120.200 0.141 0.000 2.511 257 E HA 0.381 4.732 4.350 0.001 0.000 0.214 257 E C 1.544 178.381 176.600 0.395 0.000 1.062 257 E CA 0.377 56.932 56.400 0.260 0.000 1.213 257 E CB 0.600 30.363 29.700 0.105 0.000 1.214 257 E HN 0.480 nan 8.360 nan 0.000 0.441 258 A N 1.401 124.447 122.820 0.377 0.000 1.908 258 A HA -0.253 4.067 4.320 0.001 0.000 0.218 258 A C 2.165 179.930 177.584 0.302 0.000 1.181 258 A CA 1.528 53.812 52.037 0.412 0.000 0.627 258 A CB -0.295 18.962 19.000 0.427 0.000 0.818 258 A HN 0.222 nan 8.150 nan 0.000 0.445 259 R N -1.931 118.711 120.500 0.237 0.000 2.083 259 R HA -0.224 4.116 4.340 0.001 0.000 0.237 259 R C 2.030 178.415 176.300 0.141 0.000 1.137 259 R CA 1.936 58.084 56.100 0.081 0.000 0.951 259 R CB -0.450 29.909 30.300 0.099 0.000 0.851 259 R HN 0.718 nan 8.270 nan 0.000 0.434 260 W N 0.257 121.533 121.300 -0.039 0.000 2.338 260 W HA -0.186 4.474 4.660 0.001 0.000 0.304 260 W C 1.555 177.930 176.519 -0.241 0.000 1.212 260 W CA 1.671 58.891 57.345 -0.208 0.000 1.264 260 W CB -0.355 28.850 29.460 -0.425 0.000 1.142 260 W HN 0.058 nan 8.180 nan 0.000 0.512 261 F N -0.230 119.934 119.950 0.357 0.000 2.259 261 F HA -0.136 4.392 4.527 0.001 0.000 0.298 261 F C 2.187 178.093 175.800 0.178 0.000 1.088 261 F CA 1.229 59.407 58.000 0.297 0.000 1.358 261 F CB -0.601 38.630 39.000 0.384 0.000 1.040 261 F HN -0.190 nan 8.300 nan 0.000 0.505 262 I N -0.157 120.562 120.570 0.248 0.000 2.202 262 I HA -0.259 3.912 4.170 0.001 0.000 0.242 262 I C 1.908 178.159 176.117 0.223 0.000 1.091 262 I CA 1.167 62.564 61.300 0.162 0.000 1.368 262 I CB -0.486 37.349 38.000 -0.274 0.000 1.058 262 I HN 0.028 nan 8.210 nan 0.000 0.410 263 D N 1.365 121.834 120.400 0.115 0.000 2.104 263 D HA -0.188 4.452 4.640 0.001 0.000 0.194 263 D C 2.249 178.510 176.300 -0.065 0.000 0.994 263 D CA 1.731 55.763 54.000 0.053 0.000 0.830 263 D CB -0.265 40.482 40.800 -0.089 0.000 0.959 263 D HN 0.346 nan 8.370 nan 0.000 0.452 264 A N -0.122 122.585 122.820 -0.188 0.000 1.902 264 A HA -0.222 4.099 4.320 0.001 0.000 0.217 264 A C 2.195 179.851 177.584 0.121 0.000 1.181 264 A CA 1.281 53.246 52.037 -0.119 0.000 0.623 264 A CB -1.035 17.849 19.000 -0.193 0.000 0.818 264 A HN 0.347 nan 8.150 nan 0.000 0.443 265 Y N 0.516 120.879 120.300 0.104 0.000 2.293 265 Y HA 0.017 4.567 4.550 0.001 0.000 0.291 265 Y C 2.528 178.380 175.900 -0.079 0.000 1.137 265 Y CA 0.785 58.938 58.100 0.088 0.000 1.202 265 Y CB -0.361 38.208 38.460 0.181 0.000 0.990 265 Y HN 0.302 nan 8.280 nan 0.000 0.537 266 A N -0.062 122.691 122.820 -0.112 0.000 2.015 266 A HA -0.075 4.246 4.320 0.001 0.000 0.219 266 A C 1.834 179.229 177.584 -0.316 0.000 1.163 266 A CA 0.987 52.768 52.037 -0.428 0.000 0.646 266 A CB -0.237 18.588 19.000 -0.291 0.000 0.806 266 A HN 0.248 nan 8.150 nan 0.000 0.448 267 R N -0.159 120.226 120.500 -0.192 0.000 2.568 267 R HA 0.231 4.572 4.340 0.001 0.000 0.288 267 R C -0.277 175.932 176.300 -0.153 0.000 1.077 267 R CA 0.026 56.034 56.100 -0.154 0.000 1.102 267 R CB -0.404 29.832 30.300 -0.108 0.000 1.278 267 R HN 0.381 nan 8.270 nan 0.000 0.560 268 R N 0.540 120.905 120.500 -0.226 0.000 2.295 268 R HA 0.231 4.571 4.340 0.001 0.000 0.324 268 R C -1.672 174.491 176.300 -0.229 0.000 0.968 268 R CA -1.932 54.039 56.100 -0.215 0.000 0.837 268 R CB 1.420 31.566 30.300 -0.258 0.000 1.133 268 R HN -0.127 nan 8.270 nan 0.000 0.450 269 P HA -0.245 nan 4.420 nan 0.000 0.218 269 P C -0.384 176.829 177.300 -0.145 0.000 1.165 269 P CA 1.540 64.562 63.100 -0.131 0.000 0.922 269 P CB 0.039 31.681 31.700 -0.097 0.000 0.794 270 D N 0.077 120.391 120.400 -0.143 0.000 2.345 270 D HA 0.247 4.888 4.640 0.001 0.000 0.247 270 D C 0.223 176.381 176.300 -0.237 0.000 1.108 270 D CA -0.048 53.876 54.000 -0.128 0.000 0.894 270 D CB 0.787 41.542 40.800 -0.074 0.000 1.203 270 D HN 0.074 nan 8.370 nan 0.000 0.430 271 M N 2.313 121.789 119.600 -0.207 0.000 2.574 271 M HA 0.049 4.530 4.480 0.001 0.000 0.158 271 M C -1.985 174.272 176.300 -0.073 0.000 0.927 271 M CA -0.449 54.640 55.300 -0.351 0.000 0.786 271 M CB 0.890 33.177 32.600 -0.522 0.000 2.912 271 M HN 0.385 nan 8.290 nan 0.000 0.371 272 N N 5.540 124.313 118.700 0.121 0.000 2.452 272 N HA 0.163 4.904 4.740 0.001 0.000 0.266 272 N C -2.072 173.576 175.510 0.230 0.000 1.209 272 N CA -0.551 52.598 53.050 0.165 0.000 0.929 272 N CB 1.426 40.024 38.487 0.184 0.000 1.063 272 N HN 0.397 nan 8.380 nan 0.000 0.472 273 P HA -0.105 nan 4.420 nan 0.000 0.216 273 P C 1.450 178.891 177.300 0.235 0.000 1.150 273 P CA 1.056 64.288 63.100 0.221 0.000 0.837 273 P CB 0.288 32.076 31.700 0.146 0.000 0.786 274 L N -1.610 119.719 121.223 0.177 0.000 2.083 274 L HA -0.153 4.187 4.340 0.001 0.000 0.209 274 L C 2.388 179.362 176.870 0.174 0.000 1.083 274 L CA 1.361 56.291 54.840 0.151 0.000 0.752 274 L CB -0.770 41.358 42.059 0.115 0.000 0.899 274 L HN -0.040 nan 8.230 nan 0.000 0.433 275 I N -1.206 119.492 120.570 0.213 0.000 2.233 275 I HA -0.266 3.904 4.170 0.001 0.000 0.243 275 I C 2.478 178.744 176.117 0.248 0.000 1.093 275 I CA 1.056 62.476 61.300 0.200 0.000 1.380 275 I CB -0.274 37.829 38.000 0.173 0.000 1.067 275 I HN 0.117 nan 8.210 nan 0.000 0.413 276 F N 1.967 122.049 119.950 0.219 0.000 2.134 276 F HA -0.237 4.290 4.527 0.001 0.000 0.299 276 F C 2.472 178.344 175.800 0.121 0.000 1.097 276 F CA 1.874 60.000 58.000 0.210 0.000 1.264 276 F CB -0.374 38.780 39.000 0.257 0.000 1.001 276 F HN 0.073 nan 8.300 nan 0.000 0.479 277 E N -0.275 119.977 120.200 0.086 0.000 2.110 277 E HA -0.226 4.124 4.350 0.001 0.000 0.193 277 E C 2.158 178.741 176.600 -0.028 0.000 0.988 277 E CA 1.157 57.543 56.400 -0.023 0.000 0.804 277 E CB -0.287 29.464 29.700 0.085 0.000 0.745 277 E HN 0.410 nan 8.360 nan 0.000 0.458 278 L N 0.453 121.702 121.223 0.044 0.000 2.109 278 L HA 0.030 4.371 4.340 0.001 0.000 0.207 278 L C 2.141 179.031 176.870 0.034 0.000 1.086 278 L CA 1.806 56.687 54.840 0.069 0.000 0.760 278 L CB -0.608 41.542 42.059 0.151 0.000 0.910 278 L HN 0.136 nan 8.230 nan 0.000 0.437 279 A N -0.238 122.575 122.820 -0.012 0.000 1.841 279 A HA -0.254 4.067 4.320 0.001 0.000 0.216 279 A C 2.319 179.806 177.584 -0.162 0.000 1.199 279 A CA 2.133 54.132 52.037 -0.064 0.000 0.621 279 A CB -0.577 18.383 19.000 -0.067 0.000 0.835 279 A HN 0.448 nan 8.150 nan 0.000 0.445 280 K N -0.988 119.199 120.400 -0.355 0.000 2.009 280 K HA -0.169 4.151 4.320 0.001 0.000 0.210 280 K C 1.973 178.471 176.600 -0.170 0.000 1.049 280 K CA 1.544 57.601 56.287 -0.384 0.000 0.929 280 K CB -0.505 31.722 32.500 -0.455 0.000 0.714 280 K HN 0.348 nan 8.250 nan 0.000 0.440 281 L N 2.079 123.219 121.223 -0.138 0.000 2.042 281 L HA -0.233 4.107 4.340 0.001 0.000 0.210 281 L C 1.926 178.724 176.870 -0.121 0.000 1.076 281 L CA 1.870 56.642 54.840 -0.113 0.000 0.749 281 L CB -0.766 41.299 42.059 0.009 0.000 0.893 281 L HN 0.190 nan 8.230 nan 0.000 0.432 282 N N -1.167 117.509 118.700 -0.041 0.000 2.166 282 N HA -0.277 4.464 4.740 0.001 0.000 0.186 282 N C 1.870 177.309 175.510 -0.118 0.000 1.019 282 N CA 1.648 54.685 53.050 -0.021 0.000 0.856 282 N CB -0.455 38.096 38.487 0.107 0.000 0.993 282 N HN 0.447 nan 8.380 nan 0.000 0.426 283 F N 1.145 120.953 119.950 -0.237 0.000 2.069 283 F HA -0.152 4.375 4.527 0.001 0.000 0.298 283 F C 2.016 177.638 175.800 -0.297 0.000 1.113 283 F CA 1.552 59.402 58.000 -0.250 0.000 1.214 283 F CB -0.448 38.401 39.000 -0.252 0.000 0.978 283 F HN 0.094 nan 8.300 nan 0.000 0.474 284 N N 0.977 119.594 118.700 -0.138 0.000 2.166 284 N HA -0.173 4.567 4.740 0.001 0.000 0.186 284 N C 2.071 177.287 175.510 -0.489 0.000 1.019 284 N CA 1.838 54.598 53.050 -0.482 0.000 0.856 284 N CB -0.428 37.277 38.487 -1.303 0.000 0.993 284 N HN 0.406 nan 8.380 nan 0.000 0.426 285 I N 1.035 121.376 120.570 -0.381 0.000 2.202 285 I HA -0.183 3.987 4.170 0.001 0.000 0.242 285 I C 2.052 178.012 176.117 -0.261 0.000 1.091 285 I CA 0.883 62.073 61.300 -0.182 0.000 1.368 285 I CB -0.164 37.792 38.000 -0.073 0.000 1.058 285 I HN 0.024 nan 8.210 nan 0.000 0.410 286 I N 0.342 120.626 120.570 -0.477 0.000 2.394 286 I HA -0.300 3.871 4.170 0.001 0.000 0.251 286 I C 2.643 178.342 176.117 -0.697 0.000 1.136 286 I CA 1.181 62.042 61.300 -0.730 0.000 1.425 286 I CB -0.324 37.175 38.000 -0.835 0.000 1.079 286 I HN 0.379 nan 8.210 nan 0.000 0.425 287 Q N 1.093 120.558 119.800 -0.559 0.000 2.119 287 Q HA -0.208 4.133 4.340 0.001 0.000 0.201 287 Q C 2.340 178.266 176.000 -0.123 0.000 0.972 287 Q CA 1.738 57.319 55.803 -0.370 0.000 0.847 287 Q CB -0.025 28.497 28.738 -0.359 0.000 0.903 287 Q HN 0.540 nan 8.270 nan 0.000 0.433 288 A N -0.064 122.706 122.820 -0.084 0.000 1.902 288 A HA -0.164 4.157 4.320 0.001 0.000 0.217 288 A C 2.196 179.809 177.584 0.049 0.000 1.181 288 A CA 1.885 53.940 52.037 0.030 0.000 0.623 288 A CB -0.901 18.148 19.000 0.081 0.000 0.818 288 A HN 0.465 nan 8.150 nan 0.000 0.443 289 T N -0.930 113.642 114.554 0.030 0.000 2.777 289 T HA -0.134 4.216 4.350 0.001 0.000 0.266 289 T C 1.701 176.511 174.700 0.185 0.000 1.040 289 T CA 1.662 63.830 62.100 0.114 0.000 1.141 289 T CB -0.503 68.496 68.868 0.218 0.000 0.868 289 T HN 0.729 nan 8.240 nan 0.000 0.444 290 H N 0.796 119.926 119.070 0.101 0.000 2.352 290 H HA -0.064 4.492 4.556 0.001 0.000 0.299 290 H C 2.711 178.115 175.328 0.126 0.000 1.097 290 H CA 1.072 57.253 56.048 0.222 0.000 1.311 290 H CB 0.084 29.946 29.762 0.167 0.000 1.377 290 H HN 0.394 nan 8.280 nan 0.000 0.504 291 Q N 0.188 120.101 119.800 0.189 0.000 2.124 291 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 291 Q C 2.384 178.395 176.000 0.018 0.000 0.977 291 Q CA 1.286 57.145 55.803 0.094 0.000 0.850 291 Q CB 0.046 28.845 28.738 0.101 0.000 0.901 291 Q HN 0.316 nan 8.270 nan 0.000 0.429 292 Q N 1.183 121.007 119.800 0.041 0.000 2.119 292 Q HA -0.180 4.161 4.340 0.001 0.000 0.201 292 Q C 1.370 177.354 176.000 -0.026 0.000 0.972 292 Q CA 1.685 57.497 55.803 0.016 0.000 0.847 292 Q CB 0.085 28.848 28.738 0.041 0.000 0.903 292 Q HN 0.370 nan 8.270 nan 0.000 0.433 293 E N -0.437 119.749 120.200 -0.023 0.000 2.077 293 E HA -0.177 4.174 4.350 0.001 0.000 0.193 293 E C 1.791 178.184 176.600 -0.346 0.000 0.989 293 E CA 1.119 57.459 56.400 -0.101 0.000 0.800 293 E CB -0.210 29.525 29.700 0.058 0.000 0.746 293 E HN 0.278 nan 8.360 nan 0.000 0.452 294 L N 1.468 122.350 121.223 -0.568 0.000 2.201 294 L HA -0.132 4.208 4.340 0.001 0.000 0.212 294 L C 1.724 178.455 176.870 -0.231 0.000 1.105 294 L CA 1.695 56.158 54.840 -0.629 0.000 0.775 294 L CB -0.035 41.674 42.059 -0.583 0.000 0.913 294 L HN -0.091 nan 8.230 nan 0.000 0.440 295 K N -0.719 119.603 120.400 -0.131 0.000 2.103 295 K HA -0.101 4.220 4.320 0.001 0.000 0.204 295 K C 1.626 178.218 176.600 -0.014 0.000 1.052 295 K CA 1.289 57.548 56.287 -0.048 0.000 0.945 295 K CB -0.121 32.362 32.500 -0.029 0.000 0.722 295 K HN 0.338 nan 8.250 nan 0.000 0.443 296 D N 1.046 121.428 120.400 -0.029 0.000 2.144 296 D HA -0.097 4.543 4.640 0.001 0.000 0.200 296 D C 1.945 178.283 176.300 0.062 0.000 0.978 296 D CA 0.888 54.896 54.000 0.014 0.000 0.833 296 D CB -0.011 40.786 40.800 -0.004 0.000 0.961 296 D HN 0.125 nan 8.370 nan 0.000 0.470 297 L N 0.365 121.597 121.223 0.014 0.000 2.027 297 L HA -0.130 4.211 4.340 0.001 0.000 0.206 297 L C 2.581 179.622 176.870 0.285 0.000 1.074 297 L CA 0.860 55.774 54.840 0.124 0.000 0.745 297 L CB -0.481 41.560 42.059 -0.030 0.000 0.898 297 L HN -0.024 nan 8.230 nan 0.000 0.433 298 S N -0.152 115.638 115.700 0.149 0.000 2.383 298 S HA -0.259 4.212 4.470 0.001 0.000 0.229 298 S C 2.194 176.907 174.600 0.187 0.000 1.030 298 S CA 1.524 59.837 58.200 0.189 0.000 1.002 298 S CB -0.197 63.070 63.200 0.112 0.000 0.829 298 S HN 0.297 nan 8.310 nan 0.000 0.467 299 R N -1.014 119.575 120.500 0.149 0.000 2.081 299 R HA -0.150 4.191 4.340 0.001 0.000 0.235 299 R C 2.200 178.585 176.300 0.142 0.000 1.131 299 R CA 1.894 58.063 56.100 0.115 0.000 0.960 299 R CB -0.583 29.777 30.300 0.100 0.000 0.856 299 R HN 0.684 nan 8.270 nan 0.000 0.436 300 W N 0.257 121.585 121.300 0.047 0.000 2.381 300 W HA -0.185 4.475 4.660 0.001 0.000 0.301 300 W C 1.944 178.504 176.519 0.068 0.000 1.205 300 W CA 1.044 58.414 57.345 0.042 0.000 1.285 300 W CB -0.749 28.736 29.460 0.043 0.000 1.133 300 W HN 0.211 nan 8.180 nan 0.000 0.521 301 W N 1.232 122.274 121.300 -0.430 0.000 2.355 301 W HA -0.234 4.426 4.660 0.001 0.000 0.309 301 W C 2.133 178.353 176.519 -0.499 0.000 1.206 301 W CA 2.046 58.949 57.345 -0.736 0.000 1.284 301 W CB -0.704 28.585 29.460 -0.285 0.000 1.145 301 W HN -0.172 nan 8.180 nan 0.000 0.502 302 S N 0.282 115.855 115.700 -0.211 0.000 2.399 302 S HA -0.194 4.276 4.470 0.001 0.000 0.231 302 S C 1.790 176.207 174.600 -0.304 0.000 1.022 302 S CA 1.093 59.148 58.200 -0.242 0.000 0.983 302 S CB -0.480 62.677 63.200 -0.073 0.000 0.803 302 S HN 0.278 nan 8.310 nan 0.000 0.480 303 R N 0.232 120.555 120.500 -0.295 0.000 2.115 303 R HA 0.017 4.358 4.340 0.001 0.000 0.230 303 R C 1.879 177.960 176.300 -0.364 0.000 1.111 303 R CA 0.847 56.794 56.100 -0.254 0.000 0.976 303 R CB -0.312 29.887 30.300 -0.169 0.000 0.870 303 R HN 0.279 nan 8.270 nan 0.000 0.445 304 L N 0.064 120.899 121.223 -0.646 0.000 2.156 304 L HA -0.093 4.247 4.340 0.001 0.000 0.208 304 L C 1.000 177.533 176.870 -0.561 0.000 1.095 304 L CA 1.158 55.539 54.840 -0.765 0.000 0.770 304 L CB -0.300 40.888 42.059 -1.452 0.000 0.914 304 L HN 0.324 nan 8.230 nan 0.000 0.439 305 C N -0.993 117.950 119.300 -0.595 0.000 4.356 305 C HA -0.206 4.254 4.460 0.001 0.000 0.296 305 C C 2.001 176.849 174.990 -0.238 0.000 1.424 305 C CA -0.235 58.561 59.018 -0.372 0.000 2.000 305 C CB -3.186 24.445 27.740 -0.182 0.000 1.262 305 C HN 0.348 nan 8.230 nan 0.000 0.789 306 F N 0.711 120.261 119.950 -0.668 0.000 2.134 306 F HA -0.036 4.492 4.527 0.001 0.000 0.299 306 F C 0.441 176.006 175.800 -0.392 0.000 1.097 306 F CA 1.812 59.508 58.000 -0.507 0.000 1.264 306 F CB -2.159 36.499 39.000 -0.570 0.000 1.001 306 F HN 0.249 nan 8.300 nan 0.000 0.479 307 P HA -0.198 nan 4.420 nan 0.000 0.215 307 P C 1.754 178.971 177.300 -0.139 0.000 1.157 307 P CA 1.894 64.920 63.100 -0.123 0.000 0.868 307 P CB -0.080 31.578 31.700 -0.070 0.000 0.788 308 E N -0.001 120.120 120.200 -0.132 0.000 2.017 308 E HA -0.218 4.133 4.350 0.001 0.000 0.193 308 E C 1.624 178.168 176.600 -0.094 0.000 0.997 308 E CA 1.268 57.611 56.400 -0.096 0.000 0.804 308 E CB -0.183 29.468 29.700 -0.082 0.000 0.757 308 E HN -0.017 nan 8.360 nan 0.000 0.448 309 K N -0.009 120.340 120.400 -0.085 0.000 2.288 309 K HA 0.029 4.349 4.320 0.001 0.000 0.201 309 K C 0.711 177.204 176.600 -0.177 0.000 1.048 309 K CA 0.566 56.819 56.287 -0.057 0.000 0.956 309 K CB 0.198 32.701 32.500 0.005 0.000 0.746 309 K HN 0.277 nan 8.250 nan 0.000 0.461 310 L N 1.368 122.376 121.223 -0.359 0.000 2.529 310 L HA 0.224 4.565 4.340 0.001 0.000 0.246 310 L C -2.063 174.282 176.870 -0.875 0.000 1.394 310 L CA -1.291 53.057 54.840 -0.820 0.000 0.906 310 L CB 1.418 42.934 42.059 -0.906 0.000 1.170 310 L HN -0.211 nan 8.230 nan 0.000 0.501 311 P HA -0.201 nan 4.420 nan 0.000 0.217 311 P C 1.427 178.543 177.300 -0.306 0.000 1.148 311 P CA 1.408 64.315 63.100 -0.322 0.000 0.828 311 P CB 0.014 31.631 31.700 -0.139 0.000 0.783 312 F N -2.778 117.031 119.950 -0.234 0.000 2.771 312 F HA 0.176 4.704 4.527 0.001 0.000 0.299 312 F C 0.607 176.338 175.800 -0.115 0.000 1.177 312 F CA -0.304 57.585 58.000 -0.185 0.000 1.450 312 F CB -1.269 37.490 39.000 -0.402 0.000 1.114 312 F HN -0.311 nan 8.300 nan 0.000 0.587 313 V N 1.728 121.380 119.914 -0.437 0.000 2.612 313 V HA 0.329 4.449 4.120 0.001 0.000 0.301 313 V C 0.426 176.363 176.094 -0.261 0.000 1.046 313 V CA -1.166 60.983 62.300 -0.252 0.000 0.946 313 V CB 1.655 33.291 31.823 -0.311 0.000 1.003 313 V HN 0.153 nan 8.190 nan 0.000 0.459 314 R N 2.288 122.627 120.500 -0.268 0.000 2.537 314 R HA 0.144 4.484 4.340 0.001 0.000 0.280 314 R C -0.611 175.697 176.300 0.014 0.000 1.058 314 R CA -0.070 55.883 56.100 -0.245 0.000 1.057 314 R CB 0.272 30.472 30.300 -0.166 0.000 0.973 314 R HN 0.616 nan 8.270 nan 0.000 0.438 315 D N 2.602 123.038 120.400 0.059 0.000 2.477 315 D HA 0.120 4.761 4.640 0.001 0.000 0.239 315 D C -0.549 175.847 176.300 0.160 0.000 1.102 315 D CA -0.404 53.734 54.000 0.230 0.000 0.901 315 D CB 0.558 41.498 40.800 0.233 0.000 1.026 315 D HN 0.260 nan 8.370 nan 0.000 0.515 316 R N 4.035 124.584 120.500 0.082 0.000 2.881 316 R HA 0.125 4.466 4.340 0.001 0.000 0.331 316 R C 0.952 177.235 176.300 -0.029 0.000 1.207 316 R CA -0.483 55.663 56.100 0.077 0.000 1.265 316 R CB 0.302 30.671 30.300 0.115 0.000 1.351 316 R HN 0.371 nan 8.270 nan 0.000 0.613 317 L N 0.548 121.672 121.223 -0.165 0.000 2.017 317 L HA -0.120 4.220 4.340 0.001 0.000 0.208 317 L C 1.768 178.658 176.870 0.033 0.000 1.073 317 L CA 1.862 56.537 54.840 -0.275 0.000 0.745 317 L CB -0.119 41.672 42.059 -0.447 0.000 0.894 317 L HN 0.064 nan 8.230 nan 0.000 0.432 318 V N -0.460 119.556 119.914 0.169 0.000 2.358 318 V HA -0.235 3.886 4.120 0.001 0.000 0.246 318 V C 2.486 178.755 176.094 0.293 0.000 1.047 318 V CA 1.779 64.226 62.300 0.245 0.000 1.035 318 V CB -0.672 31.307 31.823 0.260 0.000 0.658 318 V HN 0.430 nan 8.190 nan 0.000 0.452 319 E N 0.469 120.860 120.200 0.318 0.000 2.110 319 E HA -0.138 4.212 4.350 0.001 0.000 0.193 319 E C 2.402 179.260 176.600 0.430 0.000 0.988 319 E CA 1.513 58.146 56.400 0.390 0.000 0.804 319 E CB -0.368 29.559 29.700 0.378 0.000 0.745 319 E HN 0.502 nan 8.360 nan 0.000 0.458 320 S N 0.162 116.033 115.700 0.285 0.000 2.383 320 S HA -0.104 4.366 4.470 0.001 0.000 0.227 320 S C 1.599 176.343 174.600 0.240 0.000 1.026 320 S CA 0.724 59.055 58.200 0.218 0.000 0.981 320 S CB -0.293 62.938 63.200 0.052 0.000 0.818 320 S HN 0.293 nan 8.310 nan 0.000 0.472 321 F N 1.851 121.851 119.950 0.083 0.000 2.186 321 F HA -0.022 4.505 4.527 0.001 0.000 0.299 321 F C 1.779 177.612 175.800 0.055 0.000 1.090 321 F CA 0.649 58.666 58.000 0.028 0.000 1.307 321 F CB -0.569 38.422 39.000 -0.014 0.000 1.019 321 F HN 0.231 nan 8.300 nan 0.000 0.489 322 F N -0.028 119.847 119.950 -0.125 0.000 2.126 322 F HA -0.229 4.299 4.527 0.001 0.000 0.299 322 F C 2.248 177.931 175.800 -0.196 0.000 1.096 322 F CA 1.948 59.798 58.000 -0.249 0.000 1.255 322 F CB -1.037 37.914 39.000 -0.083 0.000 0.997 322 F HN 0.154 nan 8.300 nan 0.000 0.479 323 W N 1.190 122.297 121.300 -0.322 0.000 2.358 323 W HA -0.173 4.487 4.660 0.001 0.000 0.303 323 W C 2.457 178.750 176.519 -0.376 0.000 1.208 323 W CA 2.503 59.615 57.345 -0.389 0.000 1.274 323 W CB -1.006 28.368 29.460 -0.144 0.000 1.138 323 W HN 0.195 nan 8.180 nan 0.000 0.515 324 A N -0.349 122.454 122.820 -0.029 0.000 1.930 324 A HA -0.140 4.180 4.320 0.001 0.000 0.217 324 A C 2.118 179.569 177.584 -0.221 0.000 1.175 324 A CA 1.920 53.923 52.037 -0.056 0.000 0.627 324 A CB -1.039 17.943 19.000 -0.030 0.000 0.815 324 A HN 0.043 nan 8.150 nan 0.000 0.443 325 V N -0.125 119.458 119.914 -0.552 0.000 2.407 325 V HA -0.185 3.936 4.120 0.001 0.000 0.248 325 V C 2.740 178.601 176.094 -0.388 0.000 1.055 325 V CA 1.960 63.903 62.300 -0.594 0.000 1.049 325 V CB -1.199 30.100 31.823 -0.872 0.000 0.662 325 V HN 0.620 nan 8.190 nan 0.000 0.455 326 G N -1.298 107.208 108.800 -0.490 0.000 2.421 326 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 326 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 326 G C 1.610 176.315 174.900 -0.325 0.000 1.143 326 G CA 0.722 45.545 45.100 -0.461 0.000 0.784 326 G HN 0.402 nan 8.290 nan 0.000 0.541 327 M N -0.644 118.788 119.600 -0.280 0.000 2.123 327 M HA 0.189 4.669 4.480 0.001 0.000 0.263 327 M C -0.021 175.920 176.300 -0.597 0.000 1.069 327 M CA 0.929 55.981 55.300 -0.414 0.000 1.133 327 M CB 0.132 32.485 32.600 -0.412 0.000 1.356 327 M HN 0.098 nan 8.290 nan 0.000 0.415 328 F N 0.229 120.146 119.950 -0.055 0.000 2.311 328 F HA 0.224 4.752 4.527 0.001 0.000 0.371 328 F C 1.001 176.812 175.800 0.018 0.000 1.083 328 F CA -0.602 57.421 58.000 0.038 0.000 1.113 328 F CB 0.465 39.519 39.000 0.090 0.000 1.349 328 F HN 0.043 nan 8.300 nan 0.000 0.470 329 E N 1.913 122.172 120.200 0.099 0.000 2.046 329 E HA -0.021 4.330 4.350 0.001 0.000 0.190 329 E C -1.430 175.178 176.600 0.013 0.000 0.982 329 E CA 0.190 56.597 56.400 0.013 0.000 0.800 329 E CB -0.860 28.794 29.700 -0.076 0.000 0.756 329 E HN 0.347 nan 8.360 nan 0.000 0.449 330 P HA -0.130 nan 4.420 nan 0.000 0.263 330 P C 0.043 177.320 177.300 -0.038 0.000 1.175 330 P CA 0.822 63.831 63.100 -0.150 0.000 0.761 330 P CB 0.361 31.783 31.700 -0.464 0.000 0.794 331 H N 2.828 121.815 119.070 -0.139 0.000 2.387 331 H HA -0.176 4.381 4.556 0.001 0.000 0.299 331 H C 1.702 177.007 175.328 -0.038 0.000 1.099 331 H CA 0.938 56.944 56.048 -0.069 0.000 1.315 331 H CB 0.404 30.137 29.762 -0.048 0.000 1.380 331 H HN 0.443 nan 8.280 nan 0.000 0.513 332 Q N 0.413 120.180 119.800 -0.055 0.000 2.515 332 Q HA -0.111 4.229 4.340 0.001 0.000 0.212 332 Q C -0.069 175.973 176.000 0.070 0.000 0.970 332 Q CA 0.990 56.748 55.803 -0.075 0.000 0.941 332 Q CB -0.568 28.120 28.738 -0.084 0.000 0.998 332 Q HN 0.716 nan 8.270 nan 0.000 0.518 333 H N 0.168 119.266 119.070 0.048 0.000 2.655 333 H HA 0.271 4.828 4.556 0.001 0.000 0.309 333 H C 1.353 176.665 175.328 -0.025 0.000 1.180 333 H CA -0.312 55.728 56.048 -0.013 0.000 1.087 333 H CB 0.431 30.230 29.762 0.062 0.000 1.494 333 H HN 0.425 nan 8.280 nan 0.000 0.515 334 G N 0.171 109.050 108.800 0.132 0.000 2.408 334 G HA2 -0.321 3.639 3.960 0.001 0.000 0.217 334 G HA3 -0.321 3.639 3.960 0.001 0.000 0.217 334 G C 1.286 176.200 174.900 0.023 0.000 1.150 334 G CA 0.323 45.491 45.100 0.112 0.000 0.776 334 G HN 0.476 nan 8.290 nan 0.000 0.542 335 Y N 1.253 121.502 120.300 -0.085 0.000 2.181 335 Y HA -0.152 4.399 4.550 0.001 0.000 0.288 335 Y C 3.071 178.833 175.900 -0.229 0.000 1.146 335 Y CA 2.084 60.105 58.100 -0.133 0.000 1.164 335 Y CB -0.028 38.340 38.460 -0.153 0.000 0.982 335 Y HN 0.217 nan 8.280 nan 0.000 0.515 336 Q N -0.018 119.582 119.800 -0.333 0.000 2.124 336 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 336 Q C 2.278 177.926 176.000 -0.587 0.000 0.977 336 Q CA 1.769 57.129 55.803 -0.738 0.000 0.850 336 Q CB -0.231 27.608 28.738 -1.499 0.000 0.901 336 Q HN 0.408 nan 8.270 nan 0.000 0.429 337 R N 0.308 120.645 120.500 -0.273 0.000 2.081 337 R HA -0.063 4.277 4.340 0.001 0.000 0.235 337 R C 2.098 178.389 176.300 -0.017 0.000 1.131 337 R CA 1.252 57.340 56.100 -0.021 0.000 0.960 337 R CB -0.135 30.205 30.300 0.066 0.000 0.856 337 R HN 0.183 nan 8.270 nan 0.000 0.436 338 K N 0.435 120.771 120.400 -0.106 0.000 2.097 338 K HA -0.135 4.186 4.320 0.001 0.000 0.206 338 K C 2.139 178.570 176.600 -0.282 0.000 1.049 338 K CA 1.361 57.547 56.287 -0.168 0.000 0.933 338 K CB -0.100 32.237 32.500 -0.272 0.000 0.717 338 K HN 0.183 nan 8.250 nan 0.000 0.442 339 M N 0.659 120.043 119.600 -0.360 0.000 2.077 339 M HA -0.145 4.335 4.480 0.001 0.000 0.261 339 M C 2.217 178.437 176.300 -0.134 0.000 1.070 339 M CA 1.759 56.913 55.300 -0.243 0.000 1.125 339 M CB -0.138 32.344 32.600 -0.195 0.000 1.339 339 M HN 0.129 nan 8.290 nan 0.000 0.409 340 A N 0.573 123.352 122.820 -0.068 0.000 1.883 340 A HA -0.114 4.206 4.320 0.001 0.000 0.217 340 A C 2.363 179.928 177.584 -0.032 0.000 1.186 340 A CA 2.243 54.298 52.037 0.029 0.000 0.624 340 A CB -1.416 17.710 19.000 0.210 0.000 0.822 340 A HN 0.704 nan 8.150 nan 0.000 0.444 341 A N -1.103 121.705 122.820 -0.021 0.000 1.908 341 A HA -0.121 4.200 4.320 0.001 0.000 0.218 341 A C 2.323 179.841 177.584 -0.110 0.000 1.181 341 A CA 2.445 54.481 52.037 -0.002 0.000 0.627 341 A CB -1.361 17.725 19.000 0.143 0.000 0.818 341 A HN 0.460 nan 8.150 nan 0.000 0.445 342 T N 0.289 114.687 114.554 -0.260 0.000 2.708 342 T HA -0.090 4.260 4.350 0.001 0.000 0.266 342 T C 1.801 176.303 174.700 -0.330 0.000 1.037 342 T CA 1.552 63.362 62.100 -0.484 0.000 1.146 342 T CB -0.407 67.808 68.868 -1.087 0.000 0.865 342 T HN 0.434 nan 8.240 nan 0.000 0.435 343 I N 0.463 120.890 120.570 -0.239 0.000 2.252 343 I HA -0.107 4.063 4.170 0.001 0.000 0.245 343 I C 2.232 178.327 176.117 -0.037 0.000 1.102 343 I CA 1.192 62.450 61.300 -0.070 0.000 1.385 343 I CB -0.375 37.629 38.000 0.007 0.000 1.064 343 I HN 0.215 nan 8.210 nan 0.000 0.414 344 I N -0.185 120.335 120.570 -0.084 0.000 2.226 344 I HA -0.258 3.913 4.170 0.001 0.000 0.245 344 I C 2.597 178.683 176.117 -0.053 0.000 1.100 344 I CA 1.151 62.383 61.300 -0.115 0.000 1.374 344 I CB -0.282 37.605 38.000 -0.188 0.000 1.057 344 I HN 0.065 nan 8.210 nan 0.000 0.413 345 V N 1.075 120.959 119.914 -0.051 0.000 2.515 345 V HA -0.207 3.914 4.120 0.001 0.000 0.250 345 V C 2.217 178.378 176.094 0.111 0.000 1.058 345 V CA 1.639 63.901 62.300 -0.063 0.000 1.064 345 V CB -0.039 31.610 31.823 -0.290 0.000 0.675 345 V HN 0.310 nan 8.190 nan 0.000 0.461 346 L N -0.279 121.062 121.223 0.197 0.000 2.131 346 L HA 0.014 4.355 4.340 0.001 0.000 0.206 346 L C 2.720 179.776 176.870 0.310 0.000 1.087 346 L CA 1.331 56.391 54.840 0.366 0.000 0.767 346 L CB -0.745 41.540 42.059 0.376 0.000 0.917 346 L HN 0.373 nan 8.230 nan 0.000 0.441 347 A N -0.433 122.510 122.820 0.205 0.000 1.933 347 A HA -0.190 4.131 4.320 0.001 0.000 0.218 347 A C 2.343 180.054 177.584 0.212 0.000 1.175 347 A CA 2.245 54.413 52.037 0.218 0.000 0.628 347 A CB -0.833 18.241 19.000 0.125 0.000 0.814 347 A HN 0.361 nan 8.150 nan 0.000 0.444 348 T N -0.450 114.194 114.554 0.150 0.000 2.746 348 T HA -0.111 4.239 4.350 0.001 0.000 0.267 348 T C 1.881 176.685 174.700 0.173 0.000 1.039 348 T CA 1.567 63.747 62.100 0.132 0.000 1.142 348 T CB -0.358 68.568 68.868 0.096 0.000 0.866 348 T HN 0.163 nan 8.240 nan 0.000 0.444 349 V N 1.320 121.379 119.914 0.242 0.000 2.307 349 V HA -0.118 4.003 4.120 0.001 0.000 0.245 349 V C 2.382 178.636 176.094 0.266 0.000 1.045 349 V CA 1.465 63.918 62.300 0.255 0.000 1.024 349 V CB -0.553 31.486 31.823 0.359 0.000 0.651 349 V HN 0.478 nan 8.190 nan 0.000 0.449 350 I N 0.405 121.175 120.570 0.333 0.000 2.208 350 I HA -0.281 3.890 4.170 0.001 0.000 0.245 350 I C 2.349 178.604 176.117 0.231 0.000 1.097 350 I CA 2.148 63.705 61.300 0.429 0.000 1.363 350 I CB -0.477 37.803 38.000 0.467 0.000 1.051 350 I HN 0.414 nan 8.210 nan 0.000 0.413 351 D N 1.125 121.489 120.400 -0.060 0.000 2.104 351 D HA -0.241 4.400 4.640 0.001 0.000 0.194 351 D C 1.743 178.015 176.300 -0.047 0.000 0.994 351 D CA 1.605 55.343 54.000 -0.436 0.000 0.830 351 D CB -0.022 40.642 40.800 -0.226 0.000 0.959 351 D HN 0.215 nan 8.370 nan 0.000 0.452 352 D N -0.359 120.113 120.400 0.120 0.000 2.219 352 D HA -0.090 4.551 4.640 0.001 0.000 0.205 352 D C 2.195 178.630 176.300 0.226 0.000 0.970 352 D CA 0.410 54.530 54.000 0.199 0.000 0.851 352 D CB -0.134 40.828 40.800 0.271 0.000 0.943 352 D HN 0.410 nan 8.370 nan 0.000 0.488 353 I N -0.119 120.621 120.570 0.284 0.000 2.252 353 I HA -0.284 3.886 4.170 0.001 0.000 0.245 353 I C 1.986 178.200 176.117 0.162 0.000 1.102 353 I CA 0.974 62.450 61.300 0.293 0.000 1.385 353 I CB -0.123 38.066 38.000 0.316 0.000 1.064 353 I HN -0.013 nan 8.210 nan 0.000 0.414 354 Y N 1.098 121.479 120.300 0.135 0.000 2.243 354 Y HA -0.208 4.343 4.550 0.001 0.000 0.293 354 Y C 1.967 177.931 175.900 0.107 0.000 1.124 354 Y CA 1.496 59.683 58.100 0.144 0.000 1.159 354 Y CB -0.270 38.243 38.460 0.088 0.000 1.008 354 Y HN 0.370 nan 8.280 nan 0.000 0.527 355 D N -1.979 118.529 120.400 0.180 0.000 2.424 355 D HA 0.096 4.736 4.640 0.001 0.000 0.220 355 D C 0.759 177.054 176.300 -0.008 0.000 1.150 355 D CA 0.396 54.438 54.000 0.070 0.000 0.831 355 D CB -0.068 40.759 40.800 0.045 0.000 0.981 355 D HN 0.173 nan 8.370 nan 0.000 0.500 356 V N -1.058 118.838 119.914 -0.029 0.000 3.177 356 V HA 0.127 4.248 4.120 0.001 0.000 0.219 356 V C 0.875 176.840 176.094 -0.215 0.000 1.344 356 V CA 0.154 62.299 62.300 -0.258 0.000 1.324 356 V CB -0.041 31.515 31.823 -0.446 0.000 1.165 356 V HN 0.192 nan 8.190 nan 0.000 0.510 357 Y N 1.398 121.523 120.300 -0.292 0.000 2.607 357 Y HA 0.618 5.168 4.550 0.000 0.000 0.276 357 Y C 1.489 177.215 175.900 -0.290 0.000 1.117 357 Y CA 0.325 58.157 58.100 -0.448 0.000 1.273 357 Y CB 0.126 37.966 38.460 -1.032 0.000 1.282 357 Y HN 0.217 nan 8.280 nan 0.000 0.514 358 G N 1.172 109.895 108.800 -0.129 0.000 2.483 358 G HA2 0.348 4.309 3.960 0.001 0.000 0.248 358 G HA3 0.348 4.309 3.960 0.001 0.000 0.248 358 G C -0.193 174.657 174.900 -0.083 0.000 1.248 358 G CA 0.174 45.205 45.100 -0.116 0.000 0.838 358 G HN 0.314 nan 8.290 nan 0.000 0.566 359 T N 0.130 114.620 114.554 -0.107 0.000 2.899 359 T HA 0.223 4.574 4.350 0.001 0.000 0.284 359 T C 1.527 176.164 174.700 -0.105 0.000 1.004 359 T CA -0.700 61.355 62.100 -0.075 0.000 1.043 359 T CB 1.337 70.157 68.868 -0.081 0.000 1.013 359 T HN 0.265 nan 8.240 nan 0.000 0.518 360 L N 0.987 122.065 121.223 -0.243 0.000 2.079 360 L HA -0.054 4.286 4.340 0.001 0.000 0.210 360 L C 2.052 178.931 176.870 0.014 0.000 1.081 360 L CA 1.952 56.681 54.840 -0.185 0.000 0.752 360 L CB -0.901 40.951 42.059 -0.344 0.000 0.896 360 L HN 0.750 nan 8.230 nan 0.000 0.433 361 D N -0.512 119.874 120.400 -0.022 0.000 2.117 361 D HA -0.181 4.459 4.640 0.001 0.000 0.197 361 D C 2.051 178.339 176.300 -0.019 0.000 0.987 361 D CA 1.470 55.469 54.000 -0.002 0.000 0.829 361 D CB 0.035 40.825 40.800 -0.016 0.000 0.961 361 D HN 0.547 nan 8.370 nan 0.000 0.460 362 E N 0.408 120.579 120.200 -0.047 0.000 2.072 362 E HA -0.071 4.280 4.350 0.001 0.000 0.191 362 E C 2.418 178.974 176.600 -0.072 0.000 0.985 362 E CA 0.366 56.717 56.400 -0.082 0.000 0.801 362 E CB -0.088 29.544 29.700 -0.113 0.000 0.750 362 E HN 0.253 nan 8.360 nan 0.000 0.452 363 L N 1.034 122.227 121.223 -0.050 0.000 2.131 363 L HA -0.192 4.149 4.340 0.001 0.000 0.210 363 L C 2.593 179.428 176.870 -0.059 0.000 1.092 363 L CA 1.081 55.906 54.840 -0.026 0.000 0.759 363 L CB -0.377 41.728 42.059 0.077 0.000 0.903 363 L HN 0.201 nan 8.230 nan 0.000 0.435 364 E N 0.677 120.818 120.200 -0.098 0.000 2.047 364 E HA -0.199 4.151 4.350 0.001 0.000 0.191 364 E C 2.373 178.826 176.600 -0.245 0.000 0.987 364 E CA 0.975 57.144 56.400 -0.386 0.000 0.799 364 E CB 0.028 29.686 29.700 -0.069 0.000 0.752 364 E HN 0.443 nan 8.360 nan 0.000 0.449 365 L N 0.133 121.298 121.223 -0.098 0.000 2.093 365 L HA -0.145 4.195 4.340 0.001 0.000 0.208 365 L C 2.433 179.303 176.870 -0.001 0.000 1.085 365 L CA 0.652 55.453 54.840 -0.065 0.000 0.755 365 L CB -0.433 41.590 42.059 -0.059 0.000 0.904 365 L HN 0.203 nan 8.230 nan 0.000 0.435 366 F N 1.166 121.031 119.950 -0.142 0.000 2.069 366 F HA -0.255 4.272 4.527 0.001 0.000 0.298 366 F C 2.569 178.454 175.800 0.142 0.000 1.113 366 F CA 2.074 60.048 58.000 -0.044 0.000 1.214 366 F CB -0.796 38.185 39.000 -0.031 0.000 0.978 366 F HN -0.012 nan 8.300 nan 0.000 0.474 367 T N -0.616 114.027 114.554 0.148 0.000 2.720 367 T HA -0.269 4.082 4.350 0.001 0.000 0.268 367 T C 1.566 176.284 174.700 0.029 0.000 1.037 367 T CA 1.841 63.989 62.100 0.081 0.000 1.144 367 T CB -0.613 68.130 68.868 -0.208 0.000 0.864 367 T HN 0.381 nan 8.240 nan 0.000 0.444 368 D N 0.270 120.627 120.400 -0.071 0.000 2.178 368 D HA -0.093 4.548 4.640 0.001 0.000 0.201 368 D C 2.085 178.347 176.300 -0.063 0.000 0.980 368 D CA 1.172 55.135 54.000 -0.060 0.000 0.842 368 D CB -0.076 40.671 40.800 -0.088 0.000 0.948 368 D HN 0.245 nan 8.370 nan 0.000 0.472 369 T N -0.881 113.578 114.554 -0.159 0.000 2.777 369 T HA -0.087 4.264 4.350 0.001 0.000 0.266 369 T C 1.492 175.990 174.700 -0.338 0.000 1.040 369 T CA 0.789 62.659 62.100 -0.384 0.000 1.141 369 T CB -0.425 68.019 68.868 -0.707 0.000 0.868 369 T HN 0.179 nan 8.240 nan 0.000 0.444 370 F N 1.643 121.508 119.950 -0.142 0.000 2.134 370 F HA -0.032 4.496 4.527 0.001 0.000 0.299 370 F C 2.451 178.418 175.800 0.278 0.000 1.097 370 F CA 1.033 59.139 58.000 0.176 0.000 1.264 370 F CB -0.187 38.884 39.000 0.119 0.000 1.001 370 F HN 0.020 nan 8.300 nan 0.000 0.479 371 K N 0.048 120.627 120.400 0.298 0.000 2.057 371 K HA -0.157 4.164 4.320 0.001 0.000 0.207 371 K C 2.087 178.803 176.600 0.193 0.000 1.049 371 K CA 1.396 57.800 56.287 0.196 0.000 0.931 371 K CB -0.295 32.262 32.500 0.094 0.000 0.714 371 K HN 0.271 nan 8.250 nan 0.000 0.440 372 R N -0.470 120.124 120.500 0.157 0.000 2.115 372 R HA -0.074 4.267 4.340 0.001 0.000 0.226 372 R C 0.577 177.063 176.300 0.309 0.000 1.100 372 R CA 0.326 56.515 56.100 0.149 0.000 0.980 372 R CB -0.015 30.316 30.300 0.051 0.000 0.875 372 R HN 0.367 nan 8.270 nan 0.000 0.445 373 W N 3.117 124.485 121.300 0.114 0.000 5.770 373 W HA -0.240 4.421 4.660 0.001 0.000 0.389 373 W C -0.952 175.730 176.519 0.271 0.000 1.469 373 W CA 0.966 58.471 57.345 0.266 0.000 0.975 373 W CB -1.209 28.374 29.460 0.206 0.000 2.622 373 W HN 0.321 nan 8.180 nan 0.000 1.500 374 D N -0.327 120.195 120.400 0.203 0.000 2.560 374 D HA 0.445 5.086 4.640 0.001 0.000 0.277 374 D C 1.219 177.586 176.300 0.111 0.000 1.194 374 D CA 0.844 54.927 54.000 0.139 0.000 1.092 374 D CB 0.136 40.972 40.800 0.060 0.000 1.169 374 D HN -0.047 nan 8.370 nan 0.000 0.607 375 T N -4.905 109.662 114.554 0.023 0.000 3.144 375 T HA 0.274 4.624 4.350 0.001 0.000 0.290 375 T C 0.593 175.206 174.700 -0.145 0.000 0.966 375 T CA -0.335 61.710 62.100 -0.092 0.000 0.907 375 T CB 0.091 68.899 68.868 -0.099 0.000 1.152 375 T HN 0.413 nan 8.240 nan 0.000 0.532 376 E N 1.693 121.834 120.200 -0.098 0.000 2.306 376 E HA 0.048 4.398 4.350 0.001 0.000 0.201 376 E C 2.073 178.604 176.600 -0.115 0.000 0.874 376 E CA 0.811 57.150 56.400 -0.102 0.000 0.972 376 E CB 0.176 29.836 29.700 -0.066 0.000 0.957 376 E HN 0.533 nan 8.360 nan 0.000 0.492 377 S N 1.651 117.277 115.700 -0.122 0.000 2.465 377 S HA -0.140 4.330 4.470 0.001 0.000 0.241 377 S C 2.012 176.504 174.600 -0.179 0.000 1.000 377 S CA 0.494 58.608 58.200 -0.143 0.000 0.964 377 S CB -0.414 62.690 63.200 -0.161 0.000 0.763 377 S HN 0.273 nan 8.310 nan 0.000 0.512 378 I N 2.019 122.467 120.570 -0.203 0.000 2.361 378 I HA -0.183 3.988 4.170 0.001 0.000 0.251 378 I C 1.910 177.945 176.117 -0.137 0.000 1.133 378 I CA 1.580 62.764 61.300 -0.193 0.000 1.413 378 I CB -0.544 37.359 38.000 -0.161 0.000 1.073 378 I HN 0.330 nan 8.210 nan 0.000 0.424 379 T N 0.574 115.054 114.554 -0.124 0.000 2.929 379 T HA -0.140 4.210 4.350 0.001 0.000 0.271 379 T C 1.786 176.442 174.700 -0.074 0.000 1.085 379 T CA 0.950 62.996 62.100 -0.091 0.000 1.125 379 T CB -0.321 68.497 68.868 -0.084 0.000 0.874 379 T HN 0.430 nan 8.240 nan 0.000 0.494 380 R N 0.150 120.598 120.500 -0.086 0.000 2.307 380 R HA 0.231 4.572 4.340 0.001 0.000 0.199 380 R C 0.284 176.537 176.300 -0.080 0.000 1.000 380 R CA 0.182 56.237 56.100 -0.074 0.000 1.023 380 R CB -0.218 30.037 30.300 -0.076 0.000 0.908 380 R HN 0.371 nan 8.270 nan 0.000 0.473 381 L N 1.813 122.978 121.223 -0.097 0.000 2.399 381 L HA 0.344 4.685 4.340 0.001 0.000 0.265 381 L C -1.977 174.823 176.870 -0.118 0.000 1.089 381 L CA -2.379 52.387 54.840 -0.124 0.000 0.802 381 L CB 0.642 42.614 42.059 -0.144 0.000 1.180 381 L HN -0.165 nan 8.230 nan 0.000 0.454 382 P HA -0.056 nan 4.420 nan 0.000 0.274 382 P C 0.110 177.361 177.300 -0.082 0.000 1.231 382 P CA -0.214 62.840 63.100 -0.077 0.000 0.790 382 P CB 0.582 32.255 31.700 -0.045 0.000 0.951 383 Y N 3.315 123.595 120.300 -0.033 0.000 2.062 383 Y HA -0.329 4.222 4.550 0.001 0.000 0.276 383 Y C 2.507 178.407 175.900 0.000 0.000 1.189 383 Y CA 2.408 60.507 58.100 -0.003 0.000 1.130 383 Y CB -1.511 36.980 38.460 0.052 0.000 0.959 383 Y HN 0.452 nan 8.280 nan 0.000 0.499 384 Y N -2.013 118.233 120.300 -0.091 0.000 2.333 384 Y HA -0.165 4.385 4.550 0.001 0.000 0.290 384 Y C 2.062 177.828 175.900 -0.224 0.000 1.144 384 Y CA 1.417 59.398 58.100 -0.198 0.000 1.228 384 Y CB -0.974 37.506 38.460 0.033 0.000 0.985 384 Y HN 0.135 nan 8.280 nan 0.000 0.542 385 M N 0.188 119.243 119.600 -0.908 0.000 2.334 385 M HA -0.119 4.362 4.480 0.001 0.000 0.266 385 M C 2.147 178.350 176.300 -0.161 0.000 1.082 385 M CA 1.267 56.124 55.300 -0.738 0.000 1.141 385 M CB -0.198 31.789 32.600 -1.022 0.000 1.380 385 M HN 0.372 nan 8.290 nan 0.000 0.440 386 Q N 0.239 119.926 119.800 -0.189 0.000 2.084 386 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 386 Q C 2.026 178.039 176.000 0.023 0.000 0.978 386 Q CA 1.163 56.938 55.803 -0.046 0.000 0.844 386 Q CB -0.106 28.571 28.738 -0.101 0.000 0.898 386 Q HN 0.320 nan 8.270 nan 0.000 0.426 387 L N 0.135 121.269 121.223 -0.148 0.000 2.027 387 L HA -0.177 4.163 4.340 0.001 0.000 0.206 387 L C 2.432 179.391 176.870 0.147 0.000 1.074 387 L CA 1.490 56.300 54.840 -0.050 0.000 0.745 387 L CB -0.957 40.943 42.059 -0.265 0.000 0.898 387 L HN 0.374 nan 8.230 nan 0.000 0.433 388 C N -1.451 117.866 119.300 0.029 0.000 2.432 388 C HA -0.242 4.219 4.460 0.001 0.000 0.277 388 C C 2.859 178.131 174.990 0.469 0.000 1.249 388 C CA 0.945 60.069 59.018 0.177 0.000 1.725 388 C CB -0.930 26.927 27.740 0.196 0.000 2.028 388 C HN 0.660 nan 8.230 nan 0.000 0.477 389 Y N -0.234 120.247 120.300 0.301 0.000 2.114 389 Y HA -0.174 4.376 4.550 0.001 0.000 0.284 389 Y C 2.402 178.363 175.900 0.101 0.000 1.143 389 Y CA 2.114 60.222 58.100 0.012 0.000 1.135 389 Y CB -1.032 37.291 38.460 -0.228 0.000 0.980 389 Y HN 0.593 nan 8.280 nan 0.000 0.499 390 W N 1.041 122.163 121.300 -0.298 0.000 2.363 390 W HA -0.133 4.527 4.660 0.001 0.000 0.296 390 W C 2.225 178.686 176.519 -0.097 0.000 1.212 390 W CA 1.326 58.439 57.345 -0.387 0.000 1.260 390 W CB -0.502 28.846 29.460 -0.186 0.000 1.131 390 W HN 0.324 nan 8.180 nan 0.000 0.530 391 G N 0.258 109.165 108.800 0.178 0.000 2.421 391 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 391 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 391 G C 1.361 176.401 174.900 0.233 0.000 1.171 391 G CA 1.401 46.631 45.100 0.216 0.000 0.775 391 G HN 0.152 nan 8.290 nan 0.000 0.543 392 V N 0.849 120.945 119.914 0.304 0.000 2.358 392 V HA -0.196 3.924 4.120 0.001 0.000 0.246 392 V C 2.520 178.715 176.094 0.168 0.000 1.047 392 V CA 2.008 64.534 62.300 0.376 0.000 1.035 392 V CB -0.632 31.522 31.823 0.552 0.000 0.658 392 V HN 0.605 nan 8.190 nan 0.000 0.452 393 H N 1.076 119.923 119.070 -0.371 0.000 2.352 393 H HA -0.180 4.376 4.556 0.001 0.000 0.299 393 H C 2.109 177.147 175.328 -0.483 0.000 1.097 393 H CA 2.243 57.836 56.048 -0.757 0.000 1.311 393 H CB -0.098 28.741 29.762 -1.539 0.000 1.377 393 H HN 0.392 nan 8.280 nan 0.000 0.504 394 N N 0.201 118.673 118.700 -0.379 0.000 2.188 394 N HA -0.150 4.591 4.740 0.001 0.000 0.184 394 N C 1.902 177.347 175.510 -0.109 0.000 1.018 394 N CA 1.081 53.958 53.050 -0.289 0.000 0.858 394 N CB -0.878 37.463 38.487 -0.244 0.000 0.989 394 N HN 0.449 nan 8.380 nan 0.000 0.426 395 Y N 1.760 122.045 120.300 -0.026 0.000 2.163 395 Y HA -0.067 4.483 4.550 0.001 0.000 0.288 395 Y C 1.980 177.859 175.900 -0.034 0.000 1.136 395 Y CA 1.112 59.207 58.100 -0.008 0.000 1.147 395 Y CB -0.375 38.117 38.460 0.053 0.000 0.987 395 Y HN -0.112 nan 8.280 nan 0.000 0.509 396 I N -0.151 120.211 120.570 -0.347 0.000 2.264 396 I HA -0.298 3.873 4.170 0.001 0.000 0.248 396 I C 2.420 178.335 176.117 -0.337 0.000 1.111 396 I CA 1.666 62.760 61.300 -0.344 0.000 1.382 396 I CB -1.577 36.474 38.000 0.086 0.000 1.060 396 I HN 0.235 nan 8.210 nan 0.000 0.418 397 S N 0.525 116.060 115.700 -0.274 0.000 2.383 397 S HA -0.158 4.313 4.470 0.001 0.000 0.227 397 S C 1.594 176.109 174.600 -0.141 0.000 1.026 397 S CA 1.166 59.241 58.200 -0.207 0.000 0.981 397 S CB -0.171 62.879 63.200 -0.250 0.000 0.818 397 S HN 0.437 nan 8.310 nan 0.000 0.472 398 D N 1.737 122.022 120.400 -0.192 0.000 2.117 398 D HA 0.015 4.655 4.640 0.001 0.000 0.198 398 D C 2.177 178.425 176.300 -0.088 0.000 0.982 398 D CA 1.211 55.151 54.000 -0.101 0.000 0.828 398 D CB -0.469 40.273 40.800 -0.096 0.000 0.967 398 D HN 0.369 nan 8.370 nan 0.000 0.464 399 A N 1.166 123.793 122.820 -0.321 0.000 1.902 399 A HA -0.078 4.242 4.320 0.001 0.000 0.217 399 A C 2.328 179.848 177.584 -0.107 0.000 1.181 399 A CA 2.292 54.212 52.037 -0.193 0.000 0.623 399 A CB -0.756 18.013 19.000 -0.385 0.000 0.818 399 A HN 0.234 nan 8.150 nan 0.000 0.443 400 A N -1.690 121.014 122.820 -0.194 0.000 1.978 400 A HA -0.137 4.183 4.320 0.001 0.000 0.220 400 A C 2.123 179.660 177.584 -0.079 0.000 1.170 400 A CA 1.707 53.599 52.037 -0.243 0.000 0.636 400 A CB -0.755 17.982 19.000 -0.438 0.000 0.810 400 A HN 0.745 nan 8.150 nan 0.000 0.448 401 Y N 1.030 121.292 120.300 -0.063 0.000 2.163 401 Y HA -0.196 4.355 4.550 0.001 0.000 0.288 401 Y C 1.925 177.809 175.900 -0.026 0.000 1.136 401 Y CA 1.972 60.072 58.100 -0.000 0.000 1.147 401 Y CB -0.114 38.342 38.460 -0.007 0.000 0.987 401 Y HN 0.346 nan 8.280 nan 0.000 0.509 402 D N 0.415 120.861 120.400 0.076 0.000 2.123 402 D HA -0.218 4.422 4.640 0.001 0.000 0.196 402 D C 2.259 178.428 176.300 -0.217 0.000 0.992 402 D CA 1.995 55.968 54.000 -0.045 0.000 0.833 402 D CB -0.399 40.407 40.800 0.010 0.000 0.954 402 D HN 0.465 nan 8.370 nan 0.000 0.455 403 I N 0.301 120.790 120.570 -0.136 0.000 2.315 403 I HA -0.210 3.961 4.170 0.001 0.000 0.248 403 I C 2.300 178.385 176.117 -0.053 0.000 1.117 403 I CA 0.360 61.635 61.300 -0.042 0.000 1.404 403 I CB -0.055 37.992 38.000 0.077 0.000 1.071 403 I HN -0.006 nan 8.210 nan 0.000 0.419 404 L N 0.935 122.079 121.223 -0.131 0.000 2.093 404 L HA -0.174 4.167 4.340 0.001 0.000 0.208 404 L C 2.372 179.103 176.870 -0.232 0.000 1.085 404 L CA 1.879 56.641 54.840 -0.130 0.000 0.755 404 L CB -0.700 41.285 42.059 -0.124 0.000 0.904 404 L HN 0.052 nan 8.230 nan 0.000 0.435 405 K N -0.538 119.625 120.400 -0.395 0.000 2.062 405 K HA -0.127 4.194 4.320 0.001 0.000 0.205 405 K C 1.952 178.399 176.600 -0.255 0.000 1.051 405 K CA 1.224 57.305 56.287 -0.343 0.000 0.941 405 K CB 0.021 32.292 32.500 -0.382 0.000 0.719 405 K HN 0.342 nan 8.250 nan 0.000 0.440 406 E N 0.044 120.039 120.200 -0.342 0.000 2.028 406 E HA -0.101 4.249 4.350 0.001 0.000 0.190 406 E C 1.573 177.853 176.600 -0.533 0.000 0.984 406 E CA 1.126 57.216 56.400 -0.517 0.000 0.800 406 E CB -0.068 29.124 29.700 -0.847 0.000 0.758 406 E HN 0.439 nan 8.360 nan 0.000 0.448 407 H N -1.157 117.897 119.070 -0.026 0.000 2.542 407 H HA 0.268 4.825 4.556 0.001 0.000 0.283 407 H C 0.913 176.313 175.328 0.120 0.000 1.059 407 H CA 0.512 56.599 56.048 0.064 0.000 1.162 407 H CB 0.725 30.558 29.762 0.118 0.000 1.539 407 H HN 0.248 nan 8.280 nan 0.000 0.543 408 G N 1.541 110.404 108.800 0.104 0.000 2.233 408 G HA2 -0.317 3.643 3.960 0.001 0.000 0.270 408 G HA3 -0.317 3.643 3.960 0.001 0.000 0.270 408 G C -0.165 174.821 174.900 0.144 0.000 1.011 408 G CA 0.660 45.812 45.100 0.087 0.000 0.762 408 G HN 0.404 nan 8.290 nan 0.000 0.511 409 F N -0.486 119.446 119.950 -0.029 0.000 2.520 409 F HA 0.723 5.251 4.527 0.001 0.000 0.322 409 F C -0.687 175.119 175.800 0.010 0.000 1.103 409 F CA -2.529 55.407 58.000 -0.106 0.000 0.926 409 F CB 1.271 40.050 39.000 -0.367 0.000 1.154 409 F HN -0.005 nan 8.300 nan 0.000 0.453 410 F N 6.513 125.968 119.950 -0.826 0.000 2.334 410 F HA 0.333 4.860 4.527 0.001 0.000 0.367 410 F C 0.561 175.871 175.800 -0.817 0.000 1.115 410 F CA -1.220 56.408 58.000 -0.620 0.000 1.116 410 F CB 0.678 39.406 39.000 -0.452 0.000 1.230 410 F HN 0.681 nan 8.300 nan 0.000 0.484 411 C N 4.920 123.721 119.300 -0.833 0.000 2.881 411 C HA 0.244 4.704 4.460 0.001 0.000 0.290 411 C C 2.020 176.535 174.990 -0.791 0.000 1.362 411 C CA -0.513 58.086 59.018 -0.698 0.000 1.757 411 C CB -1.717 25.529 27.740 -0.824 0.000 2.265 411 C HN 0.894 nan 8.230 nan 0.000 0.600 412 L N 2.924 123.484 121.223 -1.104 0.000 2.021 412 L HA -0.265 4.076 4.340 0.001 0.000 0.215 412 L C 3.051 179.491 176.870 -0.717 0.000 1.074 412 L CA 2.892 57.198 54.840 -0.890 0.000 0.760 412 L CB -0.637 40.841 42.059 -0.967 0.000 0.889 412 L HN 0.690 nan 8.230 nan 0.000 0.433 413 Q N -2.160 117.203 119.800 -0.729 0.000 2.135 413 Q HA -0.273 4.068 4.340 0.001 0.000 0.204 413 Q C 2.087 177.611 176.000 -0.794 0.000 0.981 413 Q CA 2.352 57.709 55.803 -0.744 0.000 0.856 413 Q CB -0.923 27.344 28.738 -0.784 0.000 0.902 413 Q HN 0.637 nan 8.270 nan 0.000 0.425 414 Y N 1.018 120.997 120.300 -0.534 0.000 2.286 414 Y HA -0.012 4.538 4.550 0.001 0.000 0.293 414 Y C 2.276 177.944 175.900 -0.388 0.000 1.124 414 Y CA 0.598 58.328 58.100 -0.617 0.000 1.178 414 Y CB 0.024 38.172 38.460 -0.519 0.000 1.010 414 Y HN 0.011 nan 8.280 nan 0.000 0.536 415 L N -0.211 120.865 121.223 -0.246 0.000 2.083 415 L HA -0.217 4.123 4.340 0.001 0.000 0.209 415 L C 2.371 179.109 176.870 -0.220 0.000 1.083 415 L CA 1.388 56.142 54.840 -0.143 0.000 0.752 415 L CB -0.538 41.377 42.059 -0.240 0.000 0.899 415 L HN 0.219 nan 8.230 nan 0.000 0.433 416 R N 0.184 120.396 120.500 -0.479 0.000 2.092 416 R HA -0.178 4.163 4.340 0.001 0.000 0.231 416 R C 2.339 178.455 176.300 -0.306 0.000 1.119 416 R CA 1.228 56.937 56.100 -0.652 0.000 0.970 416 R CB -0.180 29.527 30.300 -0.988 0.000 0.864 416 R HN 0.259 nan 8.270 nan 0.000 0.440 417 K N 0.434 120.686 120.400 -0.248 0.000 2.057 417 K HA -0.099 4.222 4.320 0.001 0.000 0.207 417 K C 2.006 178.669 176.600 0.105 0.000 1.049 417 K CA 1.679 57.903 56.287 -0.105 0.000 0.931 417 K CB 0.072 32.438 32.500 -0.223 0.000 0.714 417 K HN 0.012 nan 8.250 nan 0.000 0.440 418 S N 0.357 116.196 115.700 0.233 0.000 2.365 418 S HA -0.149 4.322 4.470 0.001 0.000 0.225 418 S C 1.932 176.598 174.600 0.109 0.000 1.039 418 S CA 1.541 59.912 58.200 0.285 0.000 1.033 418 S CB -0.236 63.129 63.200 0.275 0.000 0.887 418 S HN 0.133 nan 8.310 nan 0.000 0.447 419 V N 1.216 121.168 119.914 0.063 0.000 2.323 419 V HA -0.091 4.029 4.120 0.001 0.000 0.244 419 V C 2.314 178.379 176.094 -0.049 0.000 1.041 419 V CA 1.231 63.550 62.300 0.031 0.000 1.025 419 V CB -0.655 31.272 31.823 0.174 0.000 0.656 419 V HN 0.334 nan 8.190 nan 0.000 0.451 420 V N 0.246 120.164 119.914 0.007 0.000 2.343 420 V HA -0.252 3.868 4.120 0.001 0.000 0.247 420 V C 2.290 178.366 176.094 -0.029 0.000 1.051 420 V CA 2.147 64.452 62.300 0.007 0.000 1.036 420 V CB -0.710 31.136 31.823 0.038 0.000 0.654 420 V HN 0.549 nan 8.190 nan 0.000 0.451 421 D N -0.148 120.259 120.400 0.012 0.000 2.144 421 D HA -0.150 4.491 4.640 0.001 0.000 0.199 421 D C 1.967 178.210 176.300 -0.096 0.000 0.984 421 D CA 1.165 55.184 54.000 0.031 0.000 0.834 421 D CB -0.243 40.685 40.800 0.213 0.000 0.955 421 D HN 0.363 nan 8.370 nan 0.000 0.465 422 L N 1.038 122.153 121.223 -0.180 0.000 1.994 422 L HA -0.156 4.184 4.340 0.001 0.000 0.208 422 L C 2.439 178.948 176.870 -0.602 0.000 1.071 422 L CA 1.501 56.086 54.840 -0.425 0.000 0.745 422 L CB -0.763 41.070 42.059 -0.377 0.000 0.892 422 L HN 0.054 nan 8.230 nan 0.000 0.431 423 V N -2.970 116.701 119.914 -0.404 0.000 2.427 423 V HA -0.191 3.930 4.120 0.001 0.000 0.248 423 V C 2.204 178.184 176.094 -0.190 0.000 1.051 423 V CA 1.806 63.898 62.300 -0.347 0.000 1.048 423 V CB -1.143 30.456 31.823 -0.373 0.000 0.666 423 V HN 0.574 nan 8.190 nan 0.000 0.456 424 E N 1.267 121.409 120.200 -0.096 0.000 2.110 424 E HA -0.119 4.232 4.350 0.001 0.000 0.193 424 E C 2.405 179.019 176.600 0.024 0.000 0.988 424 E CA 1.364 57.785 56.400 0.036 0.000 0.804 424 E CB -0.327 29.392 29.700 0.032 0.000 0.745 424 E HN 0.739 nan 8.360 nan 0.000 0.458 425 A N 0.784 123.534 122.820 -0.116 0.000 1.898 425 A HA -0.166 4.155 4.320 0.001 0.000 0.216 425 A C 1.904 179.435 177.584 -0.088 0.000 1.181 425 A CA 1.046 53.002 52.037 -0.134 0.000 0.620 425 A CB -0.876 17.974 19.000 -0.250 0.000 0.819 425 A HN 0.306 nan 8.150 nan 0.000 0.442 426 Y N -2.273 117.899 120.300 -0.214 0.000 2.181 426 Y HA -0.244 4.306 4.550 0.001 0.000 0.288 426 Y C 2.288 178.141 175.900 -0.078 0.000 1.146 426 Y CA 1.139 59.047 58.100 -0.318 0.000 1.164 426 Y CB -0.304 37.590 38.460 -0.942 0.000 0.982 426 Y HN 0.431 nan 8.280 nan 0.000 0.515 427 F N 0.135 120.097 119.950 0.019 0.000 2.146 427 F HA -0.205 4.323 4.527 0.001 0.000 0.298 427 F C 2.435 178.322 175.800 0.146 0.000 1.096 427 F CA 1.755 59.918 58.000 0.271 0.000 1.275 427 F CB -0.907 38.251 39.000 0.263 0.000 1.008 427 F HN 0.090 nan 8.300 nan 0.000 0.480 428 H N -0.321 118.635 119.070 -0.191 0.000 2.319 428 H HA -0.161 4.396 4.556 0.001 0.000 0.299 428 H C 2.158 177.094 175.328 -0.654 0.000 1.092 428 H CA 1.843 57.573 56.048 -0.529 0.000 1.302 428 H CB 0.019 29.469 29.762 -0.519 0.000 1.373 428 H HN 0.372 nan 8.280 nan 0.000 0.497 429 E N 0.076 120.158 120.200 -0.197 0.000 2.110 429 E HA -0.173 4.178 4.350 0.001 0.000 0.193 429 E C 2.401 179.158 176.600 0.262 0.000 0.988 429 E CA 0.588 57.025 56.400 0.061 0.000 0.804 429 E CB -0.073 29.767 29.700 0.233 0.000 0.745 429 E HN 0.547 nan 8.360 nan 0.000 0.458 430 A N 1.841 124.811 122.820 0.251 0.000 1.902 430 A HA -0.239 4.082 4.320 0.001 0.000 0.217 430 A C 1.982 179.781 177.584 0.357 0.000 1.181 430 A CA 1.560 53.841 52.037 0.407 0.000 0.623 430 A CB -0.304 18.980 19.000 0.473 0.000 0.818 430 A HN 0.053 nan 8.150 nan 0.000 0.443 431 K N -1.397 118.994 120.400 -0.015 0.000 2.057 431 K HA -0.172 4.149 4.320 0.001 0.000 0.207 431 K C 1.872 178.622 176.600 0.249 0.000 1.049 431 K CA 1.417 57.678 56.287 -0.042 0.000 0.931 431 K CB -0.225 32.080 32.500 -0.326 0.000 0.714 431 K HN 0.677 nan 8.250 nan 0.000 0.440 432 W N 0.261 121.689 121.300 0.214 0.000 2.355 432 W HA -0.192 4.469 4.660 0.001 0.000 0.309 432 W C 2.255 178.918 176.519 0.240 0.000 1.206 432 W CA 0.635 58.147 57.345 0.277 0.000 1.284 432 W CB -1.296 28.363 29.460 0.331 0.000 1.145 432 W HN 0.128 nan 8.180 nan 0.000 0.502 433 Y N 0.741 121.283 120.300 0.403 0.000 2.097 433 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 433 Y C 2.568 178.525 175.900 0.095 0.000 1.152 433 Y CA 2.594 60.814 58.100 0.200 0.000 1.136 433 Y CB -1.087 37.447 38.460 0.122 0.000 0.975 433 Y HN -0.022 nan 8.280 nan 0.000 0.498 434 H N -0.932 118.102 119.070 -0.059 0.000 2.491 434 H HA -0.037 4.520 4.556 0.001 0.000 0.290 434 H C 2.325 177.595 175.328 -0.097 0.000 1.050 434 H CA 1.454 57.405 56.048 -0.163 0.000 1.309 434 H CB -0.132 29.650 29.762 0.033 0.000 1.392 434 H HN 0.427 nan 8.280 nan 0.000 0.554 435 S N -1.690 114.074 115.700 0.106 0.000 2.524 435 S HA 0.168 4.638 4.470 0.001 0.000 0.216 435 S C 1.908 176.550 174.600 0.071 0.000 0.987 435 S CA 0.319 58.580 58.200 0.102 0.000 0.909 435 S CB 0.339 63.633 63.200 0.157 0.000 0.781 435 S HN 0.578 nan 8.310 nan 0.000 0.521 436 G N 0.432 109.248 108.800 0.027 0.000 2.159 436 G HA2 -0.320 3.640 3.960 0.001 0.000 0.256 436 G HA3 -0.320 3.640 3.960 0.001 0.000 0.256 436 G C -0.133 174.809 174.900 0.070 0.000 0.977 436 G CA 0.232 45.330 45.100 -0.002 0.000 0.652 436 G HN 0.721 nan 8.290 nan 0.000 0.531 437 Y N 1.778 122.090 120.300 0.020 0.000 2.411 437 Y HA 0.521 5.072 4.550 0.001 0.000 0.333 437 Y C 0.377 176.204 175.900 -0.122 0.000 1.186 437 Y CA 0.809 58.893 58.100 -0.026 0.000 1.381 437 Y CB 1.135 39.616 38.460 0.034 0.000 1.273 437 Y HN 0.072 nan 8.280 nan 0.000 0.546 438 T N 8.895 122.866 114.554 -0.971 0.000 2.833 438 T HA 0.313 4.664 4.350 0.001 0.000 0.297 438 T C -2.713 171.251 174.700 -1.226 0.000 1.015 438 T CA -1.274 60.328 62.100 -0.830 0.000 0.963 438 T CB 1.105 69.694 68.868 -0.464 0.000 0.955 438 T HN 0.471 nan 8.240 nan 0.000 0.449 439 P HA 0.257 nan 4.420 nan 0.000 0.276 439 P C 0.145 177.215 177.300 -0.383 0.000 1.252 439 P CA -0.498 62.157 63.100 -0.742 0.000 0.802 439 P CB 0.714 31.898 31.700 -0.860 0.000 1.035 440 S N 0.870 116.455 115.700 -0.191 0.000 2.606 440 S HA -0.005 4.466 4.470 0.001 0.000 0.257 440 S C 1.342 175.933 174.600 -0.016 0.000 1.327 440 S CA -0.493 57.652 58.200 -0.091 0.000 0.984 440 S CB -0.281 62.905 63.200 -0.022 0.000 0.941 440 S HN 0.408 nan 8.310 nan 0.000 0.576 441 L N 0.564 121.819 121.223 0.052 0.000 2.046 441 L HA -0.044 4.296 4.340 0.001 0.000 0.208 441 L C 1.807 178.787 176.870 0.184 0.000 1.077 441 L CA 1.995 56.926 54.840 0.153 0.000 0.747 441 L CB -1.243 40.961 42.059 0.241 0.000 0.896 441 L HN 0.737 nan 8.230 nan 0.000 0.432 442 D N -0.674 119.808 120.400 0.136 0.000 2.183 442 D HA -0.208 4.432 4.640 0.001 0.000 0.203 442 D C 1.964 178.332 176.300 0.113 0.000 0.969 442 D CA 1.250 55.321 54.000 0.117 0.000 0.842 442 D CB 0.082 40.940 40.800 0.098 0.000 0.957 442 D HN 0.613 nan 8.370 nan 0.000 0.484 443 E N -0.257 120.011 120.200 0.113 0.000 2.106 443 E HA -0.204 4.146 4.350 0.001 0.000 0.192 443 E C 2.021 178.733 176.600 0.186 0.000 0.984 443 E CA 0.500 56.984 56.400 0.141 0.000 0.806 443 E CB -0.061 29.710 29.700 0.117 0.000 0.750 443 E HN 0.267 nan 8.360 nan 0.000 0.458 444 Y N 1.221 121.529 120.300 0.014 0.000 2.133 444 Y HA -0.149 4.402 4.550 0.001 0.000 0.287 444 Y C 1.900 177.880 175.900 0.133 0.000 1.134 444 Y CA 1.652 59.789 58.100 0.062 0.000 1.133 444 Y CB -0.327 38.115 38.460 -0.030 0.000 0.987 444 Y HN 0.002 nan 8.280 nan 0.000 0.502 445 L N 0.472 121.672 121.223 -0.038 0.000 2.131 445 L HA -0.225 4.116 4.340 0.001 0.000 0.210 445 L C 2.227 179.023 176.870 -0.123 0.000 1.092 445 L CA 1.660 56.415 54.840 -0.143 0.000 0.759 445 L CB -0.762 41.304 42.059 0.012 0.000 0.903 445 L HN 0.314 nan 8.230 nan 0.000 0.435 446 N N 0.283 118.965 118.700 -0.030 0.000 2.223 446 N HA -0.187 4.553 4.740 0.001 0.000 0.185 446 N C 1.592 177.077 175.510 -0.041 0.000 1.016 446 N CA 1.303 54.348 53.050 -0.008 0.000 0.863 446 N CB 0.166 38.685 38.487 0.054 0.000 0.983 446 N HN 0.144 nan 8.380 nan 0.000 0.429 447 I N -0.044 120.483 120.570 -0.072 0.000 2.556 447 I HA 0.147 4.318 4.170 0.001 0.000 0.251 447 I C 2.108 178.099 176.117 -0.210 0.000 1.105 447 I CA 0.719 61.936 61.300 -0.137 0.000 1.436 447 I CB -1.671 36.191 38.000 -0.229 0.000 1.139 447 I HN 0.115 nan 8.210 nan 0.000 0.438 448 A N 1.815 124.426 122.820 -0.348 0.000 2.125 448 A HA -0.189 4.131 4.320 0.001 0.000 0.219 448 A C 2.139 179.571 177.584 -0.254 0.000 1.156 448 A CA 1.414 53.215 52.037 -0.393 0.000 0.671 448 A CB -0.690 17.771 19.000 -0.899 0.000 0.794 448 A HN 0.608 nan 8.150 nan 0.000 0.459 449 K N -0.853 119.415 120.400 -0.221 0.000 2.418 449 K HA 0.086 4.407 4.320 0.001 0.000 0.195 449 K C 1.114 177.588 176.600 -0.210 0.000 1.035 449 K CA 0.743 56.916 56.287 -0.189 0.000 1.003 449 K CB -0.028 32.375 32.500 -0.161 0.000 0.793 449 K HN 0.346 nan 8.250 nan 0.000 0.494 450 I N 2.010 122.456 120.570 -0.207 0.000 2.810 450 I HA -0.095 4.076 4.170 0.001 0.000 0.262 450 I C 2.325 178.270 176.117 -0.287 0.000 1.131 450 I CA 0.986 62.142 61.300 -0.240 0.000 1.453 450 I CB -0.720 37.184 38.000 -0.159 0.000 1.161 450 I HN 0.289 nan 8.210 nan 0.000 0.444 451 S N 0.715 116.255 115.700 -0.267 0.000 2.447 451 S HA -0.073 4.398 4.470 0.001 0.000 0.233 451 S C 1.939 176.450 174.600 -0.148 0.000 1.006 451 S CA 0.704 58.713 58.200 -0.319 0.000 0.957 451 S CB -1.012 62.121 63.200 -0.112 0.000 0.773 451 S HN 0.237 nan 8.310 nan 0.000 0.507 452 V N 1.105 120.945 119.914 -0.123 0.000 3.141 452 V HA 0.223 4.344 4.120 0.001 0.000 0.265 452 V C 1.725 177.740 176.094 -0.131 0.000 1.126 452 V CA 1.072 63.327 62.300 -0.076 0.000 1.141 452 V CB -0.863 30.907 31.823 -0.088 0.000 0.743 452 V HN 0.933 nan 8.190 nan 0.000 0.492 453 A N -1.575 121.127 122.820 -0.198 0.000 3.384 453 A HA -0.286 4.034 4.320 0.001 0.000 0.260 453 A C 1.850 179.291 177.584 -0.239 0.000 1.168 453 A CA 1.372 53.278 52.037 -0.218 0.000 1.253 453 A CB -2.415 16.497 19.000 -0.146 0.000 1.122 453 A HN 0.630 nan 8.150 nan 0.000 0.934 454 S N 0.414 115.965 115.700 -0.249 0.000 2.368 454 S HA -0.147 4.323 4.470 0.001 0.000 0.226 454 S C -0.153 174.265 174.600 -0.303 0.000 1.044 454 S CA 2.012 60.060 58.200 -0.254 0.000 1.062 454 S CB -0.958 62.094 63.200 -0.246 0.000 0.931 454 S HN 0.699 nan 8.310 nan 0.000 0.440 455 P HA 0.019 nan 4.420 nan 0.000 0.217 455 P C 1.391 178.440 177.300 -0.418 0.000 1.150 455 P CA 1.378 64.115 63.100 -0.604 0.000 0.832 455 P CB -0.113 30.875 31.700 -1.187 0.000 0.787 456 A N -1.050 121.590 122.820 -0.301 0.000 1.969 456 A HA -0.136 4.185 4.320 0.001 0.000 0.218 456 A C 2.120 179.668 177.584 -0.060 0.000 1.169 456 A CA 1.305 53.268 52.037 -0.123 0.000 0.635 456 A CB -1.488 17.444 19.000 -0.114 0.000 0.810 456 A HN 0.133 nan 8.150 nan 0.000 0.445 457 I N -0.759 119.748 120.570 -0.104 0.000 2.400 457 I HA -0.128 4.042 4.170 0.001 0.000 0.248 457 I C 2.179 178.291 176.117 -0.007 0.000 1.109 457 I CA 0.885 62.154 61.300 -0.052 0.000 1.425 457 I CB -0.161 37.777 38.000 -0.104 0.000 1.094 457 I HN 0.260 nan 8.210 nan 0.000 0.425 458 I N 0.349 120.871 120.570 -0.079 0.000 2.277 458 I HA -0.223 3.947 4.170 0.001 0.000 0.243 458 I C 2.747 178.826 176.117 -0.062 0.000 1.094 458 I CA 1.395 62.657 61.300 -0.065 0.000 1.393 458 I CB -0.447 37.442 38.000 -0.185 0.000 1.078 458 I HN 0.233 nan 8.210 nan 0.000 0.417 459 S N 1.245 116.851 115.700 -0.157 0.000 2.387 459 S HA -0.101 4.369 4.470 0.001 0.000 0.230 459 S C -0.513 174.179 174.600 0.154 0.000 1.035 459 S CA 1.036 59.120 58.200 -0.195 0.000 1.014 459 S CB -1.976 60.921 63.200 -0.505 0.000 0.836 459 S HN 0.273 nan 8.310 nan 0.000 0.466 460 P HA -0.000 nan 4.420 nan 0.000 0.221 460 P C 1.872 179.402 177.300 0.383 0.000 1.150 460 P CA 1.675 65.018 63.100 0.406 0.000 0.800 460 P CB -0.464 31.394 31.700 0.263 0.000 0.787 461 T N -4.087 110.613 114.554 0.244 0.000 2.962 461 T HA -0.223 4.128 4.350 0.001 0.000 0.270 461 T C 1.773 176.633 174.700 0.266 0.000 1.088 461 T CA 0.615 62.833 62.100 0.198 0.000 1.127 461 T CB -1.435 67.562 68.868 0.216 0.000 0.883 461 T HN 0.056 nan 8.240 nan 0.000 0.493 462 Y N 1.970 122.296 120.300 0.043 0.000 2.114 462 Y HA -0.145 4.405 4.550 0.001 0.000 0.282 462 Y C 1.554 177.361 175.900 -0.154 0.000 1.165 462 Y CA 1.391 59.393 58.100 -0.162 0.000 1.148 462 Y CB -0.746 37.364 38.460 -0.584 0.000 0.972 462 Y HN 0.266 nan 8.280 nan 0.000 0.504 463 F N 0.075 120.122 119.950 0.160 0.000 2.641 463 F HA -0.070 4.457 4.527 0.001 0.000 0.298 463 F C 2.356 178.109 175.800 -0.078 0.000 1.146 463 F CA 1.222 59.243 58.000 0.036 0.000 1.464 463 F CB -0.792 38.347 39.000 0.233 0.000 1.101 463 F HN 0.178 nan 8.300 nan 0.000 0.585 464 T N -3.202 111.361 114.554 0.014 0.000 3.129 464 T HA 0.085 4.436 4.350 0.001 0.000 0.251 464 T C 0.278 174.712 174.700 -0.444 0.000 1.117 464 T CA 0.019 62.025 62.100 -0.156 0.000 1.034 464 T CB -0.728 68.026 68.868 -0.191 0.000 0.968 464 T HN -0.053 nan 8.240 nan 0.000 0.526 465 F N 1.177 120.901 119.950 -0.377 0.000 2.408 465 F HA 0.671 5.198 4.527 0.001 0.000 0.344 465 F C 1.573 177.044 175.800 -0.549 0.000 1.112 465 F CA -1.157 56.615 58.000 -0.380 0.000 1.096 465 F CB 1.067 39.858 39.000 -0.349 0.000 1.129 465 F HN 0.064 nan 8.300 nan 0.000 0.486 466 A N 2.701 125.388 122.820 -0.220 0.000 2.070 466 A HA -0.197 4.123 4.320 0.001 0.000 0.220 466 A C 1.729 179.200 177.584 -0.188 0.000 1.159 466 A CA 1.676 53.589 52.037 -0.206 0.000 0.656 466 A CB -0.717 18.306 19.000 0.039 0.000 0.800 466 A HN 0.776 nan 8.150 nan 0.000 0.453 467 N N -0.026 118.587 118.700 -0.145 0.000 2.276 467 N HA 0.314 5.054 4.740 0.001 0.000 0.212 467 N C 0.168 175.519 175.510 -0.265 0.000 1.127 467 N CA 0.558 53.506 53.050 -0.170 0.000 0.834 467 N CB -0.156 38.269 38.487 -0.105 0.000 1.014 467 N HN 0.286 nan 8.380 nan 0.000 0.491 468 A N 0.353 122.943 122.820 -0.385 0.000 2.354 468 A HA 0.392 4.713 4.320 0.001 0.000 0.269 468 A C 0.324 177.613 177.584 -0.490 0.000 1.109 468 A CA -0.446 51.248 52.037 -0.571 0.000 0.800 468 A CB 0.491 18.941 19.000 -0.917 0.000 1.045 468 A HN 0.295 nan 8.150 nan 0.000 0.489 469 S N -0.028 115.502 115.700 -0.283 0.000 2.565 469 S HA 0.266 4.736 4.470 0.001 0.000 0.276 469 S C 0.513 175.035 174.600 -0.130 0.000 1.326 469 S CA -0.470 57.609 58.200 -0.201 0.000 1.045 469 S CB 0.077 63.255 63.200 -0.037 0.000 0.918 469 S HN 0.677 nan 8.310 nan 0.000 0.505 470 H N 1.515 120.468 119.070 -0.194 0.000 2.551 470 H HA 0.265 4.821 4.556 0.001 0.000 0.271 470 H C 0.139 175.424 175.328 -0.072 0.000 0.984 470 H CA -0.219 55.630 56.048 -0.332 0.000 1.164 470 H CB -0.186 29.353 29.762 -0.371 0.000 1.437 470 H HN 0.607 nan 8.280 nan 0.000 0.550 471 D N 1.051 121.500 120.400 0.082 0.000 2.401 471 D HA -0.042 4.598 4.640 0.001 0.000 0.254 471 D C 0.674 177.031 176.300 0.094 0.000 1.192 471 D CA 0.202 54.255 54.000 0.089 0.000 0.885 471 D CB 1.142 41.968 40.800 0.045 0.000 1.147 471 D HN 0.117 nan 8.370 nan 0.000 0.478 472 T N 3.363 117.995 114.554 0.129 0.000 2.822 472 T HA -0.187 4.164 4.350 0.001 0.000 0.270 472 T C 1.717 176.465 174.700 0.080 0.000 1.064 472 T CA 1.550 63.729 62.100 0.133 0.000 1.131 472 T CB 0.048 69.015 68.868 0.164 0.000 0.858 472 T HN 0.607 nan 8.240 nan 0.000 0.483 473 A N 0.780 123.638 122.820 0.062 0.000 1.898 473 A HA -0.020 4.300 4.320 0.001 0.000 0.216 473 A C 2.578 180.185 177.584 0.039 0.000 1.181 473 A CA 1.292 53.356 52.037 0.045 0.000 0.620 473 A CB -0.839 18.180 19.000 0.032 0.000 0.819 473 A HN 0.378 nan 8.150 nan 0.000 0.442 474 V N 0.314 120.248 119.914 0.033 0.000 2.295 474 V HA -0.263 3.857 4.120 0.001 0.000 0.246 474 V C 2.421 178.524 176.094 0.015 0.000 1.049 474 V CA 2.022 64.346 62.300 0.039 0.000 1.024 474 V CB -0.752 31.103 31.823 0.053 0.000 0.648 474 V HN 0.564 nan 8.190 nan 0.000 0.447 475 I N 0.204 120.728 120.570 -0.076 0.000 2.226 475 I HA -0.233 3.938 4.170 0.001 0.000 0.245 475 I C 2.253 178.335 176.117 -0.059 0.000 1.100 475 I CA 1.559 62.717 61.300 -0.236 0.000 1.374 475 I CB -0.498 37.306 38.000 -0.326 0.000 1.057 475 I HN 0.316 nan 8.210 nan 0.000 0.413 476 D N 0.040 120.452 120.400 0.019 0.000 2.178 476 D HA -0.158 4.482 4.640 0.001 0.000 0.202 476 D C 2.296 178.645 176.300 0.082 0.000 0.974 476 D CA 1.239 55.285 54.000 0.077 0.000 0.841 476 D CB -0.112 40.730 40.800 0.071 0.000 0.953 476 D HN 0.165 nan 8.370 nan 0.000 0.478 477 S N 0.067 115.826 115.700 0.098 0.000 2.368 477 S HA -0.138 4.333 4.470 0.001 0.000 0.225 477 S C 1.907 176.643 174.600 0.227 0.000 1.030 477 S CA 0.583 58.887 58.200 0.175 0.000 0.999 477 S CB -0.256 63.075 63.200 0.218 0.000 0.844 477 S HN 0.164 nan 8.310 nan 0.000 0.459 478 L N 0.411 121.696 121.223 0.103 0.000 2.012 478 L HA 0.001 4.341 4.340 0.001 0.000 0.210 478 L C 1.793 178.513 176.870 -0.250 0.000 1.073 478 L CA 1.949 56.601 54.840 -0.314 0.000 0.748 478 L CB -0.802 40.742 42.059 -0.859 0.000 0.891 478 L HN 0.430 nan 8.230 nan 0.000 0.431 479 Y N -0.213 119.993 120.300 -0.155 0.000 2.546 479 Y HA -0.084 4.466 4.550 0.001 0.000 0.287 479 Y C 2.437 178.041 175.900 -0.494 0.000 1.158 479 Y CA 0.864 58.791 58.100 -0.288 0.000 1.307 479 Y CB -0.323 38.020 38.460 -0.195 0.000 1.036 479 Y HN 0.506 nan 8.280 nan 0.000 0.532 480 Q N -0.648 119.086 119.800 -0.111 0.000 2.364 480 Q HA -0.157 4.184 4.340 0.001 0.000 0.207 480 Q C -0.727 175.182 176.000 -0.152 0.000 0.970 480 Q CA 1.013 56.740 55.803 -0.126 0.000 0.888 480 Q CB -0.288 28.437 28.738 -0.022 0.000 0.951 480 Q HN 0.531 nan 8.270 nan 0.000 0.469 481 Y N 0.539 120.830 120.300 -0.014 0.000 2.879 481 Y HA -0.214 4.337 4.550 0.001 0.000 0.042 481 Y C 0.024 175.912 175.900 -0.021 0.000 2.189 481 Y CA -0.555 57.500 58.100 -0.075 0.000 1.141 481 Y CB -1.234 37.178 38.460 -0.081 0.000 1.832 481 Y HN 0.467 nan 8.280 nan 0.000 0.294 482 H N 3.385 122.497 119.070 0.070 0.000 2.913 482 H HA -0.057 4.500 4.556 0.001 0.000 0.365 482 H C 0.794 176.138 175.328 0.028 0.000 1.155 482 H CA 1.443 57.537 56.048 0.076 0.000 1.417 482 H CB 1.017 30.878 29.762 0.164 0.000 1.386 482 H HN 0.709 nan 8.280 nan 0.000 0.614 483 D N 3.508 123.822 120.400 -0.142 0.000 2.158 483 D HA -0.162 4.478 4.640 0.001 0.000 0.197 483 D C 2.306 178.650 176.300 0.074 0.000 0.995 483 D CA 1.257 55.232 54.000 -0.041 0.000 0.846 483 D CB 0.041 40.772 40.800 -0.115 0.000 0.941 483 D HN 0.563 nan 8.370 nan 0.000 0.456 484 I N 0.420 121.182 120.570 0.320 0.000 2.179 484 I HA -0.245 3.925 4.170 0.001 0.000 0.242 484 I C 2.319 178.382 176.117 -0.090 0.000 1.088 484 I CA 0.775 62.121 61.300 0.077 0.000 1.357 484 I CB -0.172 37.839 38.000 0.019 0.000 1.051 484 I HN 0.028 nan 8.210 nan 0.000 0.409 485 L N -0.477 120.688 121.223 -0.097 0.000 2.109 485 L HA -0.194 4.147 4.340 0.001 0.000 0.207 485 L C 2.704 179.438 176.870 -0.227 0.000 1.086 485 L CA 1.005 55.711 54.840 -0.223 0.000 0.760 485 L CB -0.847 41.036 42.059 -0.293 0.000 0.910 485 L HN 0.404 nan 8.230 nan 0.000 0.437 486 C N 0.219 119.433 119.300 -0.143 0.000 2.446 486 C HA -0.117 4.344 4.460 0.001 0.000 0.277 486 C C 2.835 177.721 174.990 -0.174 0.000 1.275 486 C CA 0.476 59.408 59.018 -0.144 0.000 1.727 486 C CB -0.706 26.991 27.740 -0.072 0.000 2.010 486 C HN 0.429 nan 8.230 nan 0.000 0.486 487 L N 0.918 122.035 121.223 -0.177 0.000 2.093 487 L HA -0.100 4.241 4.340 0.001 0.000 0.208 487 L C 2.849 179.530 176.870 -0.316 0.000 1.085 487 L CA 1.439 56.135 54.840 -0.240 0.000 0.755 487 L CB -0.723 41.194 42.059 -0.235 0.000 0.904 487 L HN 0.305 nan 8.230 nan 0.000 0.435 488 A N 0.277 122.918 122.820 -0.298 0.000 2.019 488 A HA -0.120 4.200 4.320 0.001 0.000 0.219 488 A C 2.360 179.785 177.584 -0.266 0.000 1.164 488 A CA 1.695 53.546 52.037 -0.310 0.000 0.644 488 A CB -1.032 17.804 19.000 -0.274 0.000 0.805 488 A HN 0.454 nan 8.150 nan 0.000 0.449 489 G N -0.166 108.483 108.800 -0.251 0.000 2.394 489 G HA2 -0.056 3.904 3.960 0.001 0.000 0.215 489 G HA3 -0.056 3.904 3.960 0.001 0.000 0.215 489 G C 1.399 176.180 174.900 -0.199 0.000 1.165 489 G CA 0.914 45.880 45.100 -0.223 0.000 0.784 489 G HN 0.339 nan 8.290 nan 0.000 0.535 490 I N 1.296 121.738 120.570 -0.213 0.000 2.179 490 I HA -0.086 4.085 4.170 0.001 0.000 0.242 490 I C 2.777 178.756 176.117 -0.229 0.000 1.088 490 I CA 1.018 62.198 61.300 -0.199 0.000 1.357 490 I CB -0.918 36.958 38.000 -0.207 0.000 1.051 490 I HN 0.163 nan 8.210 nan 0.000 0.409 491 I N 0.255 120.632 120.570 -0.322 0.000 2.454 491 I HA -0.265 3.906 4.170 0.001 0.000 0.254 491 I C 2.358 178.343 176.117 -0.220 0.000 1.156 491 I CA 0.794 61.868 61.300 -0.377 0.000 1.433 491 I CB -0.239 37.366 38.000 -0.659 0.000 1.082 491 I HN 0.234 nan 8.210 nan 0.000 0.432 492 L N 0.894 122.025 121.223 -0.154 0.000 2.168 492 L HA -0.005 4.335 4.340 0.001 0.000 0.203 492 L C 2.457 179.313 176.870 -0.025 0.000 1.078 492 L CA 1.555 56.374 54.840 -0.034 0.000 0.780 492 L CB -0.840 41.214 42.059 -0.008 0.000 0.939 492 L HN 0.001 nan 8.230 nan 0.000 0.451 493 R N 0.200 120.661 120.500 -0.066 0.000 2.083 493 R HA -0.115 4.225 4.340 0.001 0.000 0.237 493 R C 2.144 178.430 176.300 -0.023 0.000 1.137 493 R CA 2.145 58.225 56.100 -0.034 0.000 0.951 493 R CB -1.086 29.179 30.300 -0.059 0.000 0.851 493 R HN 0.488 nan 8.270 nan 0.000 0.434 494 L N 0.135 121.316 121.223 -0.070 0.000 1.989 494 L HA -0.100 4.241 4.340 0.001 0.000 0.211 494 L C -0.501 176.279 176.870 -0.149 0.000 1.071 494 L CA 1.664 56.450 54.840 -0.090 0.000 0.749 494 L CB -1.361 40.622 42.059 -0.127 0.000 0.890 494 L HN 0.235 nan 8.230 nan 0.000 0.431 495 P HA -0.177 nan 4.420 nan 0.000 0.217 495 P C 1.184 178.335 177.300 -0.248 0.000 1.150 495 P CA 1.431 64.358 63.100 -0.289 0.000 0.832 495 P CB -0.046 31.604 31.700 -0.083 0.000 0.787 496 D N -0.458 119.914 120.400 -0.047 0.000 2.144 496 D HA -0.189 4.451 4.640 0.001 0.000 0.199 496 D C 1.120 177.426 176.300 0.011 0.000 0.984 496 D CA 1.248 55.274 54.000 0.044 0.000 0.834 496 D CB -0.181 40.678 40.800 0.099 0.000 0.955 496 D HN 0.002 nan 8.370 nan 0.000 0.465 497 D N 0.275 120.666 120.400 -0.015 0.000 2.123 497 D HA -0.047 4.594 4.640 0.001 0.000 0.200 497 D C 2.222 178.486 176.300 -0.061 0.000 0.976 497 D CA 0.292 54.294 54.000 0.004 0.000 0.831 497 D CB -0.301 40.524 40.800 0.043 0.000 0.974 497 D HN 0.292 nan 8.370 nan 0.000 0.469 498 L N 0.095 121.200 121.223 -0.197 0.000 2.265 498 L HA 0.024 4.365 4.340 0.001 0.000 0.215 498 L C 1.518 178.316 176.870 -0.120 0.000 1.117 498 L CA 0.456 55.145 54.840 -0.252 0.000 0.782 498 L CB -0.481 41.217 42.059 -0.602 0.000 0.914 498 L HN -0.010 nan 8.230 nan 0.000 0.441 499 G N -1.053 107.697 108.800 -0.084 0.000 2.531 499 G HA2 0.489 4.450 3.960 0.001 0.000 0.313 499 G HA3 0.489 4.450 3.960 0.001 0.000 0.313 499 G C -0.839 174.146 174.900 0.142 0.000 1.238 499 G CA -0.179 45.027 45.100 0.177 0.000 0.994 499 G HN -0.041 nan 8.290 nan 0.000 0.493 500 T N -0.017 114.638 114.554 0.168 0.000 2.879 500 T HA 0.644 4.995 4.350 0.001 0.000 0.290 500 T C -0.037 174.755 174.700 0.154 0.000 0.993 500 T CA -0.446 61.733 62.100 0.131 0.000 0.975 500 T CB 1.528 70.457 68.868 0.101 0.000 0.981 500 T HN 0.892 nan 8.240 nan 0.000 0.439 501 S N 1.793 117.589 115.700 0.161 0.000 2.851 501 S HA 0.642 5.113 4.470 0.001 0.000 0.317 501 S C -0.712 174.025 174.600 0.227 0.000 1.144 501 S CA -1.104 57.221 58.200 0.209 0.000 0.862 501 S CB 0.334 63.677 63.200 0.238 0.000 1.259 501 S HN 0.629 nan 8.310 nan 0.000 0.564 502 Y N 1.518 121.917 120.300 0.165 0.000 2.954 502 Y HA 0.042 4.592 4.550 0.001 0.000 0.351 502 Y C 0.670 176.742 175.900 0.286 0.000 1.282 502 Y CA 0.389 58.611 58.100 0.202 0.000 1.614 502 Y CB -0.808 37.769 38.460 0.194 0.000 1.183 502 Y HN 0.760 nan 8.280 nan 0.000 0.566 503 F N 2.595 122.204 119.950 -0.569 0.000 2.890 503 F HA -0.408 4.119 4.527 0.001 0.000 0.346 503 F C 1.430 177.099 175.800 -0.219 0.000 0.660 503 F CA 1.631 59.323 58.000 -0.514 0.000 1.091 503 F CB -0.879 37.640 39.000 -0.801 0.000 1.535 503 F HN 0.741 nan 8.300 nan 0.000 0.314 504 E N -0.004 120.183 120.200 -0.022 0.000 2.208 504 E HA -0.114 4.236 4.350 0.001 0.000 0.193 504 E C 1.892 178.453 176.600 -0.065 0.000 0.988 504 E CA 1.439 57.835 56.400 -0.006 0.000 0.828 504 E CB -0.072 29.656 29.700 0.048 0.000 0.763 504 E HN 0.563 nan 8.360 nan 0.000 0.478 505 L N -0.070 121.085 121.223 -0.113 0.000 2.316 505 L HA 0.145 4.485 4.340 0.001 0.000 0.207 505 L C 2.495 179.240 176.870 -0.208 0.000 1.070 505 L CA 0.402 55.172 54.840 -0.116 0.000 0.820 505 L CB -0.236 41.775 42.059 -0.080 0.000 0.992 505 L HN 0.025 nan 8.230 nan 0.000 0.466 506 A N 0.075 122.664 122.820 -0.385 0.000 2.076 506 A HA -0.194 4.127 4.320 0.001 0.000 0.220 506 A C 2.270 179.516 177.584 -0.563 0.000 1.160 506 A CA 1.760 53.436 52.037 -0.601 0.000 0.653 506 A CB -0.291 18.035 19.000 -1.123 0.000 0.801 506 A HN 0.426 nan 8.150 nan 0.000 0.455 507 R N -2.279 117.975 120.500 -0.409 0.000 2.496 507 R HA 0.313 4.653 4.340 0.001 0.000 0.369 507 R C 0.302 176.582 176.300 -0.033 0.000 0.896 507 R CA 0.592 56.601 56.100 -0.153 0.000 1.147 507 R CB 0.116 30.434 30.300 0.030 0.000 1.697 507 R HN 0.916 nan 8.270 nan 0.000 0.518 508 G N 2.038 110.806 108.800 -0.054 0.000 3.138 508 G HA2 -0.248 3.712 3.960 0.001 0.000 0.685 508 G HA3 -0.248 3.712 3.960 0.001 0.000 0.685 508 G C -1.010 173.843 174.900 -0.078 0.000 0.995 508 G CA 0.211 45.318 45.100 0.013 0.000 0.849 508 G HN 0.363 nan 8.290 nan 0.000 0.537 509 D N -0.007 120.360 120.400 -0.056 0.000 2.553 509 D HA 0.600 5.241 4.640 0.001 0.000 0.249 509 D C 0.876 177.220 176.300 0.073 0.000 1.062 509 D CA -0.320 53.592 54.000 -0.148 0.000 1.085 509 D CB 1.639 42.417 40.800 -0.037 0.000 1.350 509 D HN 0.719 nan 8.370 nan 0.000 0.575 510 V N 2.396 122.402 119.914 0.154 0.000 2.678 510 V HA 0.052 4.173 4.120 0.001 0.000 0.304 510 V C -1.863 174.352 176.094 0.201 0.000 1.086 510 V CA -0.468 62.032 62.300 0.333 0.000 1.246 510 V CB -0.220 31.874 31.823 0.452 0.000 0.861 510 V HN 0.571 nan 8.190 nan 0.000 0.491 511 P HA -0.036 nan 4.420 nan 0.000 0.261 511 P C -0.066 177.062 177.300 -0.287 0.000 1.158 511 P CA 0.668 63.719 63.100 -0.081 0.000 0.758 511 P CB 0.338 31.946 31.700 -0.154 0.000 0.763 512 K N 2.252 122.472 120.400 -0.300 0.000 2.419 512 K HA 0.291 4.612 4.320 0.001 0.000 0.246 512 K C 1.707 177.942 176.600 -0.608 0.000 1.037 512 K CA -0.441 55.570 56.287 -0.460 0.000 0.982 512 K CB -0.368 32.073 32.500 -0.098 0.000 1.283 512 K HN 0.240 nan 8.250 nan 0.000 0.500 513 T N 1.760 116.091 114.554 -0.373 0.000 2.544 513 T HA -0.174 4.176 4.350 0.001 0.000 0.264 513 T C 2.009 176.670 174.700 -0.065 0.000 1.096 513 T CA 1.550 63.566 62.100 -0.141 0.000 1.181 513 T CB -0.180 68.712 68.868 0.041 0.000 0.864 513 T HN 0.332 nan 8.240 nan 0.000 0.415 514 I N 1.292 121.844 120.570 -0.029 0.000 2.113 514 I HA -0.235 3.935 4.170 0.001 0.000 0.242 514 I C 2.666 178.798 176.117 0.024 0.000 1.064 514 I CA 1.663 62.982 61.300 0.032 0.000 1.320 514 I CB -1.372 36.640 38.000 0.020 0.000 1.028 514 I HN 0.433 nan 8.210 nan 0.000 0.406 515 Q N -0.104 119.662 119.800 -0.057 0.000 2.084 515 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 515 Q C 2.568 178.501 176.000 -0.112 0.000 0.978 515 Q CA 2.180 57.935 55.803 -0.080 0.000 0.844 515 Q CB 0.042 28.718 28.738 -0.103 0.000 0.898 515 Q HN 0.547 nan 8.270 nan 0.000 0.426 516 C N -0.352 118.847 119.300 -0.169 0.000 2.435 516 C HA -0.106 4.355 4.460 0.001 0.000 0.279 516 C C 2.407 177.359 174.990 -0.064 0.000 1.321 516 C CA 0.460 59.374 59.018 -0.174 0.000 1.752 516 C CB -1.156 26.433 27.740 -0.253 0.000 1.959 516 C HN 0.632 nan 8.230 nan 0.000 0.500 517 Y N 1.237 121.479 120.300 -0.096 0.000 2.263 517 Y HA -0.079 4.472 4.550 0.001 0.000 0.292 517 Y C 2.390 178.252 175.900 -0.064 0.000 1.130 517 Y CA 1.534 59.605 58.100 -0.047 0.000 1.179 517 Y CB -0.415 38.057 38.460 0.020 0.000 0.998 517 Y HN 0.240 nan 8.280 nan 0.000 0.532 518 M N -0.090 119.469 119.600 -0.068 0.000 2.132 518 M HA -0.185 4.295 4.480 0.001 0.000 0.263 518 M C 2.286 178.478 176.300 -0.179 0.000 1.065 518 M CA 1.734 56.954 55.300 -0.134 0.000 1.122 518 M CB -0.355 32.226 32.600 -0.032 0.000 1.365 518 M HN 0.087 nan 8.290 nan 0.000 0.411 519 K N 0.684 120.992 120.400 -0.154 0.000 2.211 519 K HA -0.174 4.147 4.320 0.001 0.000 0.203 519 K C 1.728 178.222 176.600 -0.176 0.000 1.050 519 K CA 1.214 57.409 56.287 -0.153 0.000 0.945 519 K CB 0.084 32.492 32.500 -0.154 0.000 0.732 519 K HN 0.364 nan 8.250 nan 0.000 0.451 520 E N -0.243 119.826 120.200 -0.218 0.000 2.190 520 E HA -0.074 4.276 4.350 0.001 0.000 0.191 520 E C 0.935 177.382 176.600 -0.256 0.000 0.978 520 E CA 1.342 57.613 56.400 -0.214 0.000 0.839 520 E CB 0.385 29.969 29.700 -0.194 0.000 0.787 520 E HN 0.386 nan 8.360 nan 0.000 0.473 521 T N -2.737 111.592 114.554 -0.375 0.000 3.043 521 T HA 0.164 4.515 4.350 0.001 0.000 0.272 521 T C 0.520 175.063 174.700 -0.261 0.000 0.990 521 T CA -0.086 61.796 62.100 -0.363 0.000 0.897 521 T CB 0.208 68.716 68.868 -0.600 0.000 1.111 521 T HN 0.067 nan 8.240 nan 0.000 0.529 522 N N 1.157 119.725 118.700 -0.219 0.000 2.765 522 N HA -0.168 4.573 4.740 0.001 0.000 0.248 522 N C 0.493 175.931 175.510 -0.120 0.000 1.063 522 N CA 0.951 53.917 53.050 -0.141 0.000 0.862 522 N CB -1.564 36.861 38.487 -0.104 0.000 1.145 522 N HN 0.897 nan 8.380 nan 0.000 0.581 523 A N 0.746 123.467 122.820 -0.164 0.000 2.448 523 A HA 0.412 4.733 4.320 0.001 0.000 0.239 523 A C 1.035 178.611 177.584 -0.013 0.000 1.080 523 A CA 0.474 52.467 52.037 -0.073 0.000 0.779 523 A CB 0.314 19.290 19.000 -0.041 0.000 1.026 523 A HN 0.463 nan 8.150 nan 0.000 0.499 524 S N 0.037 115.750 115.700 0.022 0.000 2.614 524 S HA 0.182 4.652 4.470 0.001 0.000 0.265 524 S C 0.915 175.553 174.600 0.064 0.000 1.303 524 S CA 0.357 58.575 58.200 0.031 0.000 1.000 524 S CB 0.969 64.185 63.200 0.027 0.000 0.935 524 S HN 0.832 nan 8.310 nan 0.000 0.551 525 E N 0.685 120.916 120.200 0.052 0.000 2.085 525 E HA -0.225 4.126 4.350 0.001 0.000 0.194 525 E C 1.463 178.108 176.600 0.075 0.000 0.994 525 E CA 1.662 58.100 56.400 0.064 0.000 0.801 525 E CB -0.226 29.501 29.700 0.044 0.000 0.743 525 E HN 0.802 nan 8.360 nan 0.000 0.453 526 E N 0.618 120.856 120.200 0.063 0.000 2.153 526 E HA -0.181 4.169 4.350 0.001 0.000 0.194 526 E C 1.776 178.425 176.600 0.081 0.000 0.988 526 E CA 1.364 57.803 56.400 0.066 0.000 0.811 526 E CB -0.040 29.690 29.700 0.051 0.000 0.746 526 E HN 0.420 nan 8.360 nan 0.000 0.466 527 E N 0.155 120.411 120.200 0.093 0.000 2.122 527 E HA 0.009 4.360 4.350 0.001 0.000 0.190 527 E C 2.046 178.746 176.600 0.166 0.000 0.977 527 E CA 0.665 57.136 56.400 0.119 0.000 0.820 527 E CB -0.068 29.701 29.700 0.115 0.000 0.770 527 E HN 0.269 nan 8.360 nan 0.000 0.462 528 A N 1.196 124.131 122.820 0.191 0.000 1.877 528 A HA -0.144 4.176 4.320 0.001 0.000 0.216 528 A C 2.512 180.144 177.584 0.081 0.000 1.186 528 A CA 1.155 53.312 52.037 0.200 0.000 0.620 528 A CB -0.759 18.390 19.000 0.248 0.000 0.822 528 A HN 0.104 nan 8.150 nan 0.000 0.443 529 V N 0.107 120.072 119.914 0.085 0.000 2.332 529 V HA -0.251 3.869 4.120 0.001 0.000 0.248 529 V C 2.600 178.741 176.094 0.079 0.000 1.055 529 V CA 2.453 64.794 62.300 0.069 0.000 1.038 529 V CB -0.744 31.128 31.823 0.083 0.000 0.651 529 V HN 0.686 nan 8.190 nan 0.000 0.450 530 E N -0.260 120.000 120.200 0.099 0.000 2.150 530 E HA -0.230 4.120 4.350 0.001 0.000 0.193 530 E C 2.056 178.739 176.600 0.138 0.000 0.985 530 E CA 1.382 57.852 56.400 0.116 0.000 0.814 530 E CB -0.327 29.437 29.700 0.107 0.000 0.752 530 E HN 0.792 nan 8.360 nan 0.000 0.466 531 H N -0.978 118.085 119.070 -0.013 0.000 2.395 531 H HA 0.044 4.600 4.556 0.001 0.000 0.299 531 H C 1.755 177.079 175.328 -0.007 0.000 1.070 531 H CA 1.602 57.614 56.048 -0.059 0.000 1.356 531 H CB -0.047 29.471 29.762 -0.407 0.000 1.401 531 H HN 0.061 nan 8.280 nan 0.000 0.524 532 V N 0.839 120.681 119.914 -0.120 0.000 2.515 532 V HA -0.206 3.915 4.120 0.001 0.000 0.250 532 V C 2.212 178.262 176.094 -0.072 0.000 1.058 532 V CA 1.940 64.151 62.300 -0.147 0.000 1.064 532 V CB -0.361 31.410 31.823 -0.086 0.000 0.675 532 V HN 0.400 nan 8.190 nan 0.000 0.461 533 K N -0.561 119.860 120.400 0.034 0.000 2.097 533 K HA -0.154 4.167 4.320 0.001 0.000 0.205 533 K C 2.090 178.774 176.600 0.141 0.000 1.050 533 K CA 1.622 57.980 56.287 0.118 0.000 0.938 533 K CB -0.307 32.300 32.500 0.177 0.000 0.718 533 K HN 0.472 nan 8.250 nan 0.000 0.442 534 F N 1.975 121.904 119.950 -0.035 0.000 2.102 534 F HA -0.138 4.389 4.527 0.001 0.000 0.298 534 F C 1.703 177.452 175.800 -0.085 0.000 1.105 534 F CA 1.262 59.239 58.000 -0.037 0.000 1.239 534 F CB -0.319 38.636 39.000 -0.075 0.000 0.991 534 F HN -0.128 nan 8.300 nan 0.000 0.474 535 L N -0.028 120.956 121.223 -0.397 0.000 2.083 535 L HA -0.237 4.103 4.340 0.001 0.000 0.209 535 L C 2.531 179.215 176.870 -0.311 0.000 1.083 535 L CA 1.301 55.865 54.840 -0.460 0.000 0.752 535 L CB -0.682 41.164 42.059 -0.355 0.000 0.899 535 L HN 0.226 nan 8.230 nan 0.000 0.433 536 I N -0.580 119.876 120.570 -0.190 0.000 2.179 536 I HA -0.284 3.887 4.170 0.001 0.000 0.242 536 I C 2.769 178.855 176.117 -0.052 0.000 1.088 536 I CA 1.250 62.457 61.300 -0.154 0.000 1.357 536 I CB -0.308 37.628 38.000 -0.107 0.000 1.051 536 I HN 0.215 nan 8.210 nan 0.000 0.409 537 R N 0.282 120.837 120.500 0.093 0.000 2.096 537 R HA -0.199 4.142 4.340 0.001 0.000 0.235 537 R C 2.223 178.579 176.300 0.094 0.000 1.127 537 R CA 1.312 57.590 56.100 0.297 0.000 0.968 537 R CB -0.268 30.210 30.300 0.297 0.000 0.861 537 R HN 0.239 nan 8.270 nan 0.000 0.440 538 E N 0.711 120.788 120.200 -0.205 0.000 2.072 538 E HA -0.096 4.254 4.350 0.001 0.000 0.191 538 E C 1.829 178.343 176.600 -0.144 0.000 0.985 538 E CA 1.458 57.698 56.400 -0.267 0.000 0.801 538 E CB -0.163 29.189 29.700 -0.579 0.000 0.750 538 E HN 0.322 nan 8.360 nan 0.000 0.452 539 A N -0.611 122.097 122.820 -0.187 0.000 1.902 539 A HA -0.170 4.151 4.320 0.001 0.000 0.217 539 A C 2.118 179.573 177.584 -0.214 0.000 1.181 539 A CA 1.399 53.297 52.037 -0.232 0.000 0.623 539 A CB -1.156 17.644 19.000 -0.333 0.000 0.818 539 A HN 0.481 nan 8.150 nan 0.000 0.443 540 W N 0.105 121.341 121.300 -0.107 0.000 2.402 540 W HA -0.081 4.580 4.660 0.001 0.000 0.286 540 W C 2.421 178.987 176.519 0.078 0.000 1.221 540 W CA 1.522 58.857 57.345 -0.016 0.000 1.257 540 W CB 0.169 29.669 29.460 0.068 0.000 1.120 540 W HN 0.289 nan 8.180 nan 0.000 0.551 541 K N 0.501 121.069 120.400 0.281 0.000 2.025 541 K HA -0.196 4.124 4.320 0.001 0.000 0.207 541 K C 1.440 178.112 176.600 0.120 0.000 1.049 541 K CA 1.940 58.341 56.287 0.189 0.000 0.933 541 K CB -0.395 32.167 32.500 0.103 0.000 0.714 541 K HN -0.025 nan 8.250 nan 0.000 0.438 542 D N 0.846 121.272 120.400 0.044 0.000 2.104 542 D HA -0.213 4.428 4.640 0.001 0.000 0.194 542 D C 1.865 178.175 176.300 0.017 0.000 0.994 542 D CA 1.376 55.380 54.000 0.006 0.000 0.830 542 D CB -0.218 40.552 40.800 -0.051 0.000 0.959 542 D HN 0.219 nan 8.370 nan 0.000 0.452 543 M N 1.223 120.814 119.600 -0.014 0.000 2.108 543 M HA -0.130 4.351 4.480 0.001 0.000 0.261 543 M C 1.338 177.712 176.300 0.124 0.000 1.066 543 M CA 1.397 56.684 55.300 -0.022 0.000 1.107 543 M CB -0.315 32.151 32.600 -0.224 0.000 1.356 543 M HN -0.144 nan 8.290 nan 0.000 0.406 544 N N -0.621 118.222 118.700 0.239 0.000 2.166 544 N HA -0.114 4.627 4.740 0.001 0.000 0.186 544 N C 1.608 177.206 175.510 0.148 0.000 1.019 544 N CA 2.051 55.247 53.050 0.243 0.000 0.856 544 N CB -0.790 37.855 38.487 0.263 0.000 0.993 544 N HN 0.476 nan 8.380 nan 0.000 0.426 545 T N 1.005 115.629 114.554 0.116 0.000 2.737 545 T HA -0.003 4.347 4.350 0.001 0.000 0.265 545 T C 2.037 176.789 174.700 0.086 0.000 1.038 545 T CA 1.286 63.437 62.100 0.085 0.000 1.144 545 T CB -0.341 68.565 68.868 0.064 0.000 0.866 545 T HN 0.314 nan 8.240 nan 0.000 0.434 546 A N 1.234 124.107 122.820 0.088 0.000 1.902 546 A HA -0.029 4.291 4.320 0.001 0.000 0.217 546 A C 2.301 179.992 177.584 0.179 0.000 1.181 546 A CA 1.246 53.353 52.037 0.118 0.000 0.623 546 A CB -0.814 18.249 19.000 0.105 0.000 0.818 546 A HN 0.522 nan 8.150 nan 0.000 0.443 547 I N -0.403 120.265 120.570 0.165 0.000 2.252 547 I HA -0.248 3.922 4.170 0.001 0.000 0.245 547 I C 2.941 179.180 176.117 0.202 0.000 1.102 547 I CA 1.015 62.453 61.300 0.231 0.000 1.385 547 I CB -0.352 37.748 38.000 0.167 0.000 1.064 547 I HN 0.356 nan 8.210 nan 0.000 0.414 548 A N 0.788 123.679 122.820 0.117 0.000 1.972 548 A HA -0.108 4.212 4.320 0.001 0.000 0.219 548 A C 2.478 180.074 177.584 0.020 0.000 1.169 548 A CA 1.593 53.663 52.037 0.054 0.000 0.635 548 A CB -0.692 18.338 19.000 0.049 0.000 0.810 548 A HN 0.429 nan 8.150 nan 0.000 0.446 549 A N -1.222 121.625 122.820 0.045 0.000 2.125 549 A HA 0.395 4.716 4.320 0.001 0.000 0.219 549 A C 1.521 179.081 177.584 -0.041 0.000 1.156 549 A CA 1.472 53.518 52.037 0.015 0.000 0.671 549 A CB -1.182 17.843 19.000 0.042 0.000 0.794 549 A HN 2.195 nan 8.150 nan 0.000 0.459 550 G N -2.154 106.596 108.800 -0.083 0.000 2.690 550 G HA2 0.231 4.192 3.960 0.001 0.000 0.686 550 G HA3 0.231 4.192 3.960 0.001 0.000 0.686 550 G C -0.660 174.079 174.900 -0.268 0.000 1.277 550 G CA -0.285 44.617 45.100 -0.331 0.000 0.799 550 G HN 1.790 nan 8.290 nan 0.000 0.613 551 Y N -2.547 117.625 120.300 -0.214 0.000 2.624 551 Y HA 0.784 5.335 4.550 0.001 0.000 0.334 551 Y C -2.289 173.265 175.900 -0.577 0.000 1.155 551 Y CA -2.017 55.824 58.100 -0.432 0.000 1.046 551 Y CB 1.192 39.350 38.460 -0.503 0.000 1.316 551 Y HN 0.427 nan 8.280 nan 0.000 0.457 552 P HA 0.294 nan 4.420 nan 0.000 0.243 552 P C -1.226 175.826 177.300 -0.414 0.000 1.672 552 P CA 0.301 63.070 63.100 -0.552 0.000 1.000 552 P CB -0.505 30.926 31.700 -0.448 0.000 1.562 553 F N 0.208 120.258 119.950 0.166 0.000 2.579 553 F HA 0.533 5.061 4.527 0.001 0.000 0.324 553 F C -2.199 173.598 175.800 -0.005 0.000 1.058 553 F CA -3.440 54.606 58.000 0.077 0.000 0.944 553 F CB 0.740 39.692 39.000 -0.080 0.000 1.245 553 F HN -0.326 nan 8.300 nan 0.000 0.477 554 P HA 0.017 nan 4.420 nan 0.000 0.266 554 P C 0.003 177.155 177.300 -0.246 0.000 1.195 554 P CA 0.225 63.150 63.100 -0.291 0.000 0.768 554 P CB 0.665 31.898 31.700 -0.779 0.000 0.838 555 D N 2.534 122.860 120.400 -0.125 0.000 2.178 555 D HA -0.109 4.531 4.640 0.001 0.000 0.201 555 D C 2.166 178.347 176.300 -0.198 0.000 0.980 555 D CA 1.619 55.585 54.000 -0.056 0.000 0.842 555 D CB -0.560 40.242 40.800 0.004 0.000 0.948 555 D HN 0.543 nan 8.370 nan 0.000 0.472 556 G N 0.882 109.477 108.800 -0.342 0.000 2.432 556 G HA2 -0.254 3.707 3.960 0.001 0.000 0.219 556 G HA3 -0.254 3.707 3.960 0.001 0.000 0.219 556 G C 1.502 176.245 174.900 -0.261 0.000 1.135 556 G CA 0.461 45.412 45.100 -0.249 0.000 0.767 556 G HN 0.214 nan 8.290 nan 0.000 0.550 557 M N 0.318 119.552 119.600 -0.611 0.000 2.236 557 M HA 0.035 4.515 4.480 0.001 0.000 0.266 557 M C 2.417 178.577 176.300 -0.233 0.000 1.070 557 M CA 0.911 56.073 55.300 -0.230 0.000 1.137 557 M CB 0.041 32.472 32.600 -0.282 0.000 1.378 557 M HN 0.105 nan 8.290 nan 0.000 0.426 558 V N 0.997 120.714 119.914 -0.329 0.000 2.427 558 V HA -0.195 3.925 4.120 0.001 0.000 0.248 558 V C 2.715 178.647 176.094 -0.270 0.000 1.051 558 V CA 1.747 63.818 62.300 -0.380 0.000 1.048 558 V CB -1.396 30.037 31.823 -0.651 0.000 0.666 558 V HN 0.608 nan 8.190 nan 0.000 0.456 559 A N 0.669 123.362 122.820 -0.211 0.000 1.940 559 A HA -0.116 4.205 4.320 0.001 0.000 0.219 559 A C 2.411 179.832 177.584 -0.271 0.000 1.176 559 A CA 2.004 53.935 52.037 -0.177 0.000 0.631 559 A CB -1.171 17.764 19.000 -0.108 0.000 0.814 559 A HN 0.527 nan 8.150 nan 0.000 0.446 560 G N -0.654 107.908 108.800 -0.398 0.000 2.402 560 G HA2 0.034 3.995 3.960 0.001 0.000 0.216 560 G HA3 0.034 3.995 3.960 0.001 0.000 0.216 560 G C 1.736 176.373 174.900 -0.437 0.000 1.162 560 G CA 1.365 46.026 45.100 -0.731 0.000 0.777 560 G HN 0.785 nan 8.290 nan 0.000 0.539 561 A N 1.170 123.801 122.820 -0.315 0.000 1.902 561 A HA 0.289 4.610 4.320 0.001 0.000 0.217 561 A C 2.799 180.239 177.584 -0.239 0.000 1.181 561 A CA 2.217 54.096 52.037 -0.263 0.000 0.623 561 A CB -0.749 18.089 19.000 -0.270 0.000 0.818 561 A HN 0.749 nan 8.150 nan 0.000 0.443 562 A N 0.008 122.706 122.820 -0.205 0.000 1.930 562 A HA -0.157 4.163 4.320 0.001 0.000 0.217 562 A C 1.886 179.443 177.584 -0.044 0.000 1.175 562 A CA 1.826 53.793 52.037 -0.117 0.000 0.627 562 A CB -0.567 18.428 19.000 -0.008 0.000 0.815 562 A HN 0.519 nan 8.150 nan 0.000 0.443 563 N N -0.258 118.369 118.700 -0.122 0.000 2.270 563 N HA -0.045 4.695 4.740 0.001 0.000 0.181 563 N C 1.534 176.979 175.510 -0.108 0.000 1.016 563 N CA 0.975 53.950 53.050 -0.126 0.000 0.870 563 N CB -0.431 37.922 38.487 -0.223 0.000 0.979 563 N HN 0.594 nan 8.380 nan 0.000 0.431 564 I N 0.310 120.817 120.570 -0.104 0.000 2.208 564 I HA -0.212 3.959 4.170 0.001 0.000 0.245 564 I C 1.913 178.098 176.117 0.113 0.000 1.097 564 I CA 1.391 62.721 61.300 0.050 0.000 1.363 564 I CB -0.311 37.684 38.000 -0.009 0.000 1.051 564 I HN 0.147 nan 8.210 nan 0.000 0.413 565 G N 0.124 108.908 108.800 -0.027 0.000 2.402 565 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 565 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 565 G C 1.713 176.629 174.900 0.026 0.000 1.162 565 G CA 0.424 45.498 45.100 -0.044 0.000 0.777 565 G HN 0.315 nan 8.290 nan 0.000 0.539 566 R N -0.226 120.317 120.500 0.071 0.000 2.103 566 R HA -0.092 4.248 4.340 0.001 0.000 0.242 566 R C 2.652 178.910 176.300 -0.070 0.000 1.142 566 R CA 1.384 57.516 56.100 0.053 0.000 0.960 566 R CB -0.595 29.714 30.300 0.016 0.000 0.858 566 R HN 0.301 nan 8.270 nan 0.000 0.439 567 V N 0.833 120.620 119.914 -0.212 0.000 2.343 567 V HA -0.271 3.849 4.120 0.001 0.000 0.247 567 V C 2.434 178.266 176.094 -0.436 0.000 1.051 567 V CA 1.978 63.966 62.300 -0.520 0.000 1.036 567 V CB -0.767 30.398 31.823 -1.096 0.000 0.654 567 V HN 0.448 nan 8.190 nan 0.000 0.451 568 A N -0.795 121.934 122.820 -0.153 0.000 1.902 568 A HA -0.304 4.017 4.320 0.001 0.000 0.217 568 A C 2.179 179.811 177.584 0.080 0.000 1.181 568 A CA 2.015 54.090 52.037 0.064 0.000 0.623 568 A CB -0.524 18.634 19.000 0.263 0.000 0.818 568 A HN 0.620 nan 8.150 nan 0.000 0.443 569 Q N -2.059 117.788 119.800 0.078 0.000 2.170 569 Q HA -0.156 4.184 4.340 0.001 0.000 0.203 569 Q C 1.848 177.927 176.000 0.131 0.000 0.976 569 Q CA 1.597 57.486 55.803 0.143 0.000 0.858 569 Q CB -0.259 28.552 28.738 0.122 0.000 0.907 569 Q HN 0.780 nan 8.270 nan 0.000 0.433 570 F N 0.652 120.537 119.950 -0.109 0.000 2.128 570 F HA -0.097 4.430 4.527 0.001 0.000 0.295 570 F C 1.826 177.487 175.800 -0.232 0.000 1.100 570 F CA 1.038 58.913 58.000 -0.210 0.000 1.260 570 F CB 0.041 38.852 39.000 -0.317 0.000 1.009 570 F HN -0.060 nan 8.300 nan 0.000 0.476 571 I N -0.619 119.923 120.570 -0.047 0.000 2.394 571 I HA -0.288 3.883 4.170 0.001 0.000 0.251 571 I C 2.160 178.287 176.117 0.015 0.000 1.136 571 I CA 1.222 62.488 61.300 -0.056 0.000 1.425 571 I CB -0.569 37.419 38.000 -0.019 0.000 1.079 571 I HN 0.281 nan 8.210 nan 0.000 0.425 572 Y N 1.561 121.842 120.300 -0.031 0.000 2.263 572 Y HA -0.186 4.364 4.550 0.001 0.000 0.292 572 Y C 2.193 178.089 175.900 -0.006 0.000 1.130 572 Y CA 1.083 59.191 58.100 0.013 0.000 1.179 572 Y CB -0.365 38.117 38.460 0.037 0.000 0.998 572 Y HN 0.069 nan 8.280 nan 0.000 0.532 573 L N 0.249 121.303 121.223 -0.282 0.000 2.187 573 L HA -0.194 4.147 4.340 0.001 0.000 0.213 573 L C 1.051 177.790 176.870 -0.217 0.000 1.100 573 L CA 1.922 56.570 54.840 -0.319 0.000 0.765 573 L CB -0.859 41.122 42.059 -0.130 0.000 0.904 573 L HN 0.375 nan 8.230 nan 0.000 0.437 574 H N -1.130 117.682 119.070 -0.430 0.000 2.524 574 H HA 0.322 4.879 4.556 0.001 0.000 0.297 574 H C 1.315 176.527 175.328 -0.194 0.000 1.115 574 H CA 0.133 55.984 56.048 -0.329 0.000 1.027 574 H CB -0.026 29.497 29.762 -0.398 0.000 1.591 574 H HN 0.456 nan 8.280 nan 0.000 0.543 575 G N 1.726 110.464 108.800 -0.104 0.000 2.189 575 G HA2 -0.341 3.619 3.960 0.001 0.000 0.267 575 G HA3 -0.341 3.619 3.960 0.001 0.000 0.267 575 G C 0.097 175.024 174.900 0.044 0.000 0.975 575 G CA 0.303 45.379 45.100 -0.040 0.000 0.644 575 G HN 0.685 nan 8.290 nan 0.000 0.537 576 D N -1.040 119.406 120.400 0.077 0.000 2.809 576 D HA -0.126 4.514 4.640 0.001 0.000 0.234 576 D C 1.245 177.626 176.300 0.136 0.000 1.111 576 D CA 1.505 55.590 54.000 0.141 0.000 0.726 576 D CB -1.560 39.345 40.800 0.175 0.000 1.089 576 D HN 1.486 nan 8.370 nan 0.000 0.436 584 K N 1.414 121.887 120.400 0.120 0.000 2.228 584 K HA 0.002 4.322 4.320 0.001 0.000 0.202 584 K C 1.375 178.108 176.600 0.221 0.000 1.051 584 K CA 1.648 58.026 56.287 0.152 0.000 0.960 584 K CB -0.292 32.262 32.500 0.091 0.000 0.743 584 K HN 0.525 nan 8.250 nan 0.000 0.458 585 T N 0.301 114.974 114.554 0.199 0.000 2.951 585 T HA -0.143 4.207 4.350 0.001 0.000 0.268 585 T C 1.259 176.093 174.700 0.223 0.000 1.073 585 T CA 0.944 63.150 62.100 0.176 0.000 1.134 585 T CB -0.334 68.604 68.868 0.117 0.000 0.884 585 T HN 0.378 nan 8.240 nan 0.000 0.479 586 Y N 2.345 122.739 120.300 0.158 0.000 2.081 586 Y HA -0.230 4.320 4.550 0.001 0.000 0.280 586 Y C 2.235 178.320 175.900 0.308 0.000 1.163 586 Y CA 1.708 59.954 58.100 0.244 0.000 1.135 586 Y CB -0.273 38.224 38.460 0.061 0.000 0.970 586 Y HN 0.247 nan 8.280 nan 0.000 0.498 587 E N -1.191 119.209 120.200 0.333 0.000 2.077 587 E HA -0.289 4.061 4.350 0.001 0.000 0.193 587 E C 2.033 178.706 176.600 0.121 0.000 0.989 587 E CA 1.434 57.960 56.400 0.210 0.000 0.800 587 E CB -0.378 29.484 29.700 0.271 0.000 0.746 587 E HN 0.675 nan 8.360 nan 0.000 0.452 588 H N 0.625 119.744 119.070 0.082 0.000 2.321 588 H HA -0.075 4.482 4.556 0.001 0.000 0.300 588 H C 1.981 177.240 175.328 -0.116 0.000 1.087 588 H CA 1.757 57.833 56.048 0.046 0.000 1.319 588 H CB -0.019 29.811 29.762 0.113 0.000 1.379 588 H HN 0.063 nan 8.280 nan 0.000 0.501 589 I N 0.143 120.625 120.570 -0.146 0.000 2.226 589 I HA -0.277 3.894 4.170 0.001 0.000 0.245 589 I C 2.703 178.567 176.117 -0.421 0.000 1.100 589 I CA 1.008 62.059 61.300 -0.415 0.000 1.374 589 I CB -0.501 37.245 38.000 -0.424 0.000 1.057 589 I HN 0.441 nan 8.210 nan 0.000 0.413 590 A N 0.929 123.617 122.820 -0.219 0.000 1.902 590 A HA -0.131 4.189 4.320 0.001 0.000 0.217 590 A C 2.428 179.975 177.584 -0.062 0.000 1.181 590 A CA 1.879 53.872 52.037 -0.074 0.000 0.623 590 A CB -1.393 17.652 19.000 0.075 0.000 0.818 590 A HN 0.466 nan 8.150 nan 0.000 0.443 591 G N -0.766 107.998 108.800 -0.061 0.000 2.448 591 G HA2 -0.048 3.913 3.960 0.001 0.000 0.219 591 G HA3 -0.048 3.913 3.960 0.001 0.000 0.219 591 G C 1.413 176.342 174.900 0.049 0.000 1.127 591 G CA 1.237 46.334 45.100 -0.005 0.000 0.766 591 G HN 0.487 nan 8.290 nan 0.000 0.552 592 L N -0.519 120.650 121.223 -0.089 0.000 2.253 592 L HA 0.419 4.759 4.340 0.001 0.000 0.205 592 L C 2.282 179.064 176.870 -0.146 0.000 1.078 592 L CA 1.109 55.940 54.840 -0.014 0.000 0.805 592 L CB -0.027 41.991 42.059 -0.068 0.000 0.963 592 L HN 0.154 nan 8.230 nan 0.000 0.459 593 L N -2.511 118.482 121.223 -0.383 0.000 2.425 593 L HA 0.151 4.491 4.340 0.001 0.000 0.215 593 L C 1.448 178.066 176.870 -0.419 0.000 1.065 593 L CA 0.459 54.976 54.840 -0.537 0.000 0.842 593 L CB -0.075 41.383 42.059 -1.002 0.000 1.033 593 L HN 0.113 nan 8.230 nan 0.000 0.474 594 F N -0.287 119.662 119.950 -0.002 0.000 2.724 594 F HA 0.222 4.750 4.527 0.001 0.000 0.306 594 F C 0.447 176.300 175.800 0.089 0.000 1.100 594 F CA -0.432 57.590 58.000 0.037 0.000 1.255 594 F CB 0.725 39.769 39.000 0.072 0.000 1.072 594 F HN -0.080 nan 8.300 nan 0.000 0.589 595 E N 2.098 122.439 120.200 0.234 0.000 2.145 595 E HA 0.273 4.624 4.350 0.001 0.000 0.262 595 E C -2.544 174.195 176.600 0.231 0.000 0.883 595 E CA -2.311 54.212 56.400 0.206 0.000 0.748 595 E CB 1.310 31.106 29.700 0.160 0.000 1.140 595 E HN -0.135 nan 8.360 nan 0.000 0.417 596 P HA -0.119 nan 4.420 nan 0.000 0.267 596 P C -1.103 176.302 177.300 0.175 0.000 1.200 596 P CA 0.064 63.310 63.100 0.245 0.000 0.772 596 P CB 0.285 32.133 31.700 0.246 0.000 0.855 597 Y N 2.444 122.774 120.300 0.050 0.000 2.539 597 Y HA 0.407 4.958 4.550 0.001 0.000 0.352 597 Y C 0.432 176.283 175.900 -0.081 0.000 1.004 597 Y CA -0.119 57.871 58.100 -0.184 0.000 1.278 597 Y CB -0.251 37.871 38.460 -0.563 0.000 1.136 597 Y HN 0.413 nan 8.280 nan 0.000 0.528 598 A N 0.000 122.670 122.820 -0.250 0.000 2.254 598 A HA 0.000 4.321 4.320 0.001 0.000 0.244 598 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 598 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 598 A HN 0.000 nan 8.150 nan 0.000 0.486