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 3ep3_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFXXXX DATA SEQUENCE XXSQPNQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNX XXXXXXXXXX XQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAKK 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.497 174.600 -0.172 0.000 1.055 69 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 69 S CB 0.000 63.241 63.200 0.069 0.000 0.593 70 M N 1.692 121.084 119.600 -0.347 0.000 2.324 70 M HA 0.683 5.165 4.480 0.003 0.000 0.288 70 M C -2.368 173.581 176.300 -0.586 0.000 1.097 70 M CA -0.406 54.670 55.300 -0.374 0.000 0.928 70 M CB 1.245 33.691 32.600 -0.256 0.000 1.648 70 M HN 0.663 nan 8.290 nan 0.000 0.460 71 F N 3.552 123.270 119.950 -0.387 0.000 2.529 71 F HA 0.706 5.237 4.527 0.007 0.000 0.320 71 F C -0.700 174.946 175.800 -0.258 0.000 1.118 71 F CA -0.731 57.084 58.000 -0.308 0.000 0.915 71 F CB 2.190 40.928 39.000 -0.436 0.000 1.161 71 F HN 0.184 nan 8.300 nan 0.000 0.445 72 V N 2.650 122.596 119.914 0.054 0.000 2.483 72 V HA 0.667 4.788 4.120 0.003 0.000 0.297 72 V C -0.450 175.723 176.094 0.132 0.000 1.027 72 V CA -0.613 61.762 62.300 0.126 0.000 0.855 72 V CB 1.548 33.464 31.823 0.154 0.000 0.995 72 V HN 0.867 nan 8.190 nan 0.000 0.424 73 S N 3.572 119.361 115.700 0.148 0.000 2.841 73 S HA 0.536 5.007 4.470 0.003 0.000 0.318 73 S C 0.931 175.629 174.600 0.162 0.000 1.127 73 S CA -0.470 57.812 58.200 0.136 0.000 0.883 73 S CB 1.905 65.175 63.200 0.117 0.000 1.271 73 S HN 0.568 nan 8.310 nan 0.000 0.567 74 K N 0.288 120.781 120.400 0.155 0.000 2.020 74 K HA -0.013 4.309 4.320 0.003 0.000 0.212 74 K C 1.792 178.546 176.600 0.255 0.000 1.050 74 K CA 1.525 57.931 56.287 0.198 0.000 0.929 74 K CB -0.130 32.472 32.500 0.170 0.000 0.714 74 K HN 0.609 nan 8.250 nan 0.000 0.443 75 R N -1.032 119.549 120.500 0.135 0.000 2.509 75 R HA 0.185 4.526 4.340 0.003 0.000 0.297 75 R C 0.018 176.306 176.300 -0.020 0.000 0.951 75 R CA -0.268 55.808 56.100 -0.040 0.000 1.103 75 R CB 0.897 31.123 30.300 -0.124 0.000 1.283 75 R HN -0.022 nan 8.270 nan 0.000 0.534 76 R N 0.737 121.289 120.500 0.087 0.000 2.562 76 R HA 0.299 4.640 4.340 0.003 0.000 0.298 76 R C -1.686 174.732 176.300 0.198 0.000 0.961 76 R CA -0.442 55.728 56.100 0.117 0.000 0.881 76 R CB 1.127 31.479 30.300 0.087 0.000 1.159 76 R HN -0.114 nan 8.270 nan 0.000 0.450 77 F N 5.540 125.521 119.950 0.053 0.000 2.529 77 F HA 0.557 5.085 4.527 0.001 0.000 0.320 77 F C -1.345 174.483 175.800 0.047 0.000 1.118 77 F CA -0.732 57.307 58.000 0.064 0.000 0.915 77 F CB 1.183 40.236 39.000 0.089 0.000 1.161 77 F HN 0.359 nan 8.300 nan 0.000 0.445 78 I N 7.310 127.481 120.570 -0.664 0.000 2.466 78 I HA 0.406 4.578 4.170 0.003 0.000 0.289 78 I C -1.676 174.031 176.117 -0.683 0.000 1.026 78 I CA -1.011 60.000 61.300 -0.481 0.000 1.078 78 I CB 1.975 39.797 38.000 -0.298 0.000 1.249 78 I HN 0.460 nan 8.210 nan 0.000 0.429 79 L N 7.573 128.558 121.223 -0.396 0.000 2.409 79 L HA 0.547 4.889 4.340 0.003 0.000 0.272 79 L C -1.032 175.804 176.870 -0.056 0.000 0.980 79 L CA -0.415 54.292 54.840 -0.221 0.000 0.826 79 L CB 1.588 43.654 42.059 0.011 0.000 1.268 79 L HN 0.540 nan 8.230 nan 0.000 0.407 80 K N 3.189 123.550 120.400 -0.064 0.000 2.545 80 K HA 0.761 5.083 4.320 0.003 0.000 0.252 80 K C -1.270 175.268 176.600 -0.104 0.000 0.948 80 K CA -0.278 55.975 56.287 -0.057 0.000 0.827 80 K CB 1.367 33.837 32.500 -0.050 0.000 1.128 80 K HN 0.804 nan 8.250 nan 0.000 0.429 81 T N -0.146 114.364 114.554 -0.073 0.000 2.906 81 T HA 0.687 5.039 4.350 0.003 0.000 0.295 81 T C 0.252 174.899 174.700 -0.089 0.000 1.075 81 T CA -0.808 61.233 62.100 -0.098 0.000 1.005 81 T CB 0.965 69.797 68.868 -0.060 0.000 1.136 81 T HN 0.808 nan 8.240 nan 0.000 0.498 82 C N -0.280 118.954 119.300 -0.110 0.000 3.455 82 C HA 1.054 5.516 4.460 0.003 0.000 0.357 82 C C 1.595 176.510 174.990 -0.125 0.000 3.109 82 C CA 0.212 59.175 59.018 -0.092 0.000 1.483 82 C CB 0.513 28.207 27.740 -0.076 0.000 3.542 82 C HN 2.015 nan 8.230 nan 0.000 0.511 83 G N 0.931 109.647 108.800 -0.141 0.000 2.556 83 G HA2 -0.153 3.808 3.960 0.003 0.000 0.283 83 G HA3 -0.153 3.808 3.960 0.003 0.000 0.283 83 G C 0.505 175.279 174.900 -0.210 0.000 1.177 83 G CA 1.732 46.732 45.100 -0.166 0.000 0.978 83 G HN 2.307 nan 8.290 nan 0.000 0.554 84 T N -1.248 113.202 114.554 -0.173 0.000 3.174 84 T HA 0.493 4.845 4.350 0.003 0.000 0.269 84 T C 1.018 175.644 174.700 -0.124 0.000 1.017 84 T CA 1.142 63.138 62.100 -0.173 0.000 0.899 84 T CB -0.434 68.355 68.868 -0.132 0.000 1.077 84 T HN 1.731 nan 8.240 nan 0.000 0.552 85 T N 1.394 115.876 114.554 -0.119 0.000 2.946 85 T HA 0.301 4.653 4.350 0.003 0.000 0.311 85 T C 0.407 175.068 174.700 -0.066 0.000 1.063 85 T CA -0.490 61.563 62.100 -0.078 0.000 1.139 85 T CB 0.244 69.068 68.868 -0.073 0.000 0.994 85 T HN 0.366 nan 8.240 nan 0.000 0.547 86 L N 4.032 125.265 121.223 0.017 0.000 2.719 86 L HA 0.282 4.624 4.340 0.003 0.000 0.236 86 L C 1.856 178.817 176.870 0.151 0.000 1.285 86 L CA -0.426 54.497 54.840 0.139 0.000 1.222 86 L CB -0.279 41.823 42.059 0.072 0.000 1.493 86 L HN 0.765 nan 8.230 nan 0.000 0.415 87 L N 0.775 122.071 121.223 0.121 0.000 2.034 87 L HA -0.286 4.056 4.340 0.003 0.000 0.217 87 L C 2.287 179.241 176.870 0.139 0.000 1.077 87 L CA 1.905 56.822 54.840 0.129 0.000 0.769 87 L CB -0.012 42.118 42.059 0.118 0.000 0.890 87 L HN 0.537 nan 8.230 nan 0.000 0.435 88 L N 0.017 121.307 121.223 0.112 0.000 2.187 88 L HA -0.240 4.101 4.340 0.003 0.000 0.213 88 L C 2.479 179.289 176.870 -0.100 0.000 1.100 88 L CA 1.752 56.488 54.840 -0.172 0.000 0.765 88 L CB -0.558 41.071 42.059 -0.718 0.000 0.904 88 L HN 0.462 nan 8.230 nan 0.000 0.437 89 K N -0.225 120.114 120.400 -0.101 0.000 2.525 89 K HA 0.075 4.396 4.320 0.003 0.000 0.192 89 K C 1.488 178.154 176.600 0.109 0.000 1.029 89 K CA 0.823 57.156 56.287 0.075 0.000 1.029 89 K CB 0.042 32.570 32.500 0.046 0.000 0.814 89 K HN 0.159 nan 8.250 nan 0.000 0.503 90 A N 0.900 123.782 122.820 0.102 0.000 2.267 90 A HA 0.109 4.431 4.320 0.003 0.000 0.213 90 A C 1.783 179.430 177.584 0.106 0.000 1.192 90 A CA -0.155 51.942 52.037 0.100 0.000 0.851 90 A CB -0.142 18.929 19.000 0.118 0.000 0.881 90 A HN 0.287 nan 8.150 nan 0.000 0.494 91 L N -0.054 121.259 121.223 0.150 0.000 1.988 91 L HA -0.074 4.268 4.340 0.003 0.000 0.207 91 L C 2.318 179.238 176.870 0.083 0.000 1.071 91 L CA 2.066 57.008 54.840 0.169 0.000 0.744 91 L CB -0.766 41.445 42.059 0.253 0.000 0.893 91 L HN 0.139 nan 8.230 nan 0.000 0.433 92 V N 0.504 120.445 119.914 0.046 0.000 2.287 92 V HA -0.212 3.910 4.120 0.003 0.000 0.248 92 V C -0.033 176.060 176.094 -0.001 0.000 1.053 92 V CA 2.322 64.611 62.300 -0.018 0.000 1.027 92 V CB -1.789 30.002 31.823 -0.053 0.000 0.646 92 V HN 0.365 nan 8.190 nan 0.000 0.447 93 P HA -0.138 nan 4.420 nan 0.000 0.216 93 P C 1.925 179.221 177.300 -0.007 0.000 1.153 93 P CA 1.112 64.219 63.100 0.012 0.000 0.848 93 P CB -0.071 31.643 31.700 0.023 0.000 0.787 94 L N -0.833 120.368 121.223 -0.037 0.000 2.012 94 L HA -0.158 4.184 4.340 0.003 0.000 0.210 94 L C 2.101 178.936 176.870 -0.059 0.000 1.073 94 L CA 1.859 56.621 54.840 -0.131 0.000 0.748 94 L CB -1.285 40.622 42.059 -0.253 0.000 0.891 94 L HN -0.128 nan 8.230 nan 0.000 0.431 95 L N -0.556 120.668 121.223 0.002 0.000 2.083 95 L HA -0.201 4.140 4.340 0.003 0.000 0.209 95 L C 2.618 179.516 176.870 0.047 0.000 1.083 95 L CA 1.398 56.265 54.840 0.046 0.000 0.752 95 L CB -0.671 41.415 42.059 0.044 0.000 0.899 95 L HN 0.284 nan 8.230 nan 0.000 0.433 96 K N 0.950 121.366 120.400 0.026 0.000 2.057 96 K HA -0.123 4.199 4.320 0.003 0.000 0.206 96 K C 1.966 178.605 176.600 0.064 0.000 1.050 96 K CA 1.505 57.811 56.287 0.031 0.000 0.935 96 K CB -0.368 32.142 32.500 0.017 0.000 0.715 96 K HN 0.159 nan 8.250 nan 0.000 0.439 97 L N -0.093 121.180 121.223 0.084 0.000 2.093 97 L HA -0.081 4.260 4.340 0.003 0.000 0.208 97 L C 2.422 179.406 176.870 0.191 0.000 1.085 97 L CA 1.191 56.138 54.840 0.178 0.000 0.755 97 L CB -0.613 41.506 42.059 0.100 0.000 0.904 97 L HN 0.245 nan 8.230 nan 0.000 0.435 98 A N -0.136 122.758 122.820 0.124 0.000 1.972 98 A HA -0.220 4.102 4.320 0.003 0.000 0.219 98 A C 2.467 180.147 177.584 0.160 0.000 1.169 98 A CA 1.563 53.710 52.037 0.184 0.000 0.635 98 A CB -0.486 18.646 19.000 0.220 0.000 0.810 98 A HN 0.330 nan 8.150 nan 0.000 0.446 99 R N 0.241 120.810 120.500 0.115 0.000 2.055 99 R HA -0.140 4.202 4.340 0.003 0.000 0.226 99 R C 1.403 177.700 176.300 -0.004 0.000 1.135 99 R CA 1.836 57.974 56.100 0.064 0.000 0.959 99 R CB -0.331 30.001 30.300 0.053 0.000 0.854 99 R HN 0.638 nan 8.270 nan 0.000 0.431 100 D N -1.552 118.833 120.400 -0.026 0.000 2.349 100 D HA -0.103 4.539 4.640 0.003 0.000 0.224 100 D C 0.982 177.134 176.300 -0.246 0.000 1.029 100 D CA 0.761 54.679 54.000 -0.137 0.000 0.879 100 D CB -0.037 40.653 40.800 -0.184 0.000 0.906 100 D HN 0.348 nan 8.370 nan 0.000 0.528 101 Y N -0.223 120.046 120.300 -0.052 0.000 2.609 101 Y HA 0.227 4.779 4.550 0.003 0.000 0.281 101 Y C 2.190 178.021 175.900 -0.115 0.000 1.132 101 Y CA 0.425 58.489 58.100 -0.059 0.000 1.264 101 Y CB 0.690 39.131 38.460 -0.033 0.000 1.325 101 Y HN -0.072 nan 8.280 nan 0.000 0.514 102 S N -1.400 114.289 115.700 -0.018 0.000 2.502 102 S HA 0.217 4.689 4.470 0.003 0.000 0.215 102 S C 1.589 175.875 174.600 -0.523 0.000 1.009 102 S CA 0.648 58.651 58.200 -0.329 0.000 0.908 102 S CB 0.517 63.437 63.200 -0.467 0.000 0.801 102 S HN 0.642 nan 8.310 nan 0.000 0.505 103 G N 1.427 110.063 108.800 -0.274 0.000 2.143 103 G HA2 -0.262 3.700 3.960 0.003 0.000 0.249 103 G HA3 -0.262 3.700 3.960 0.003 0.000 0.249 103 G C 0.004 174.844 174.900 -0.101 0.000 0.981 103 G CA -0.383 44.606 45.100 -0.186 0.000 0.665 103 G HN 0.511 nan 8.290 nan 0.000 0.528 104 F N 1.583 121.564 119.950 0.052 0.000 2.471 104 F HA 0.383 4.911 4.527 0.003 0.000 0.365 104 F C 1.441 177.272 175.800 0.051 0.000 1.095 104 F CA -0.055 57.978 58.000 0.055 0.000 1.174 104 F CB 0.855 39.896 39.000 0.069 0.000 1.105 104 F HN 0.254 nan 8.300 nan 0.000 0.535 105 D N -0.415 120.133 120.400 0.247 0.000 2.423 105 D HA 0.040 4.682 4.640 0.003 0.000 0.212 105 D C 0.639 177.021 176.300 0.136 0.000 1.060 105 D CA 0.024 54.114 54.000 0.150 0.000 0.872 105 D CB 0.274 41.135 40.800 0.101 0.000 1.012 105 D HN 0.259 nan 8.370 nan 0.000 0.503 106 S N -0.402 115.377 115.700 0.133 0.000 2.578 106 S HA 0.609 5.081 4.470 0.003 0.000 0.301 106 S C -0.774 173.857 174.600 0.052 0.000 1.091 106 S CA -0.875 57.374 58.200 0.081 0.000 1.032 106 S CB 0.683 63.904 63.200 0.036 0.000 1.064 106 S HN 0.152 nan 8.310 nan 0.000 0.508 107 I N 4.079 124.678 120.570 0.049 0.000 2.378 107 I HA 0.299 4.471 4.170 0.003 0.000 0.291 107 I C 1.025 177.074 176.117 -0.112 0.000 0.992 107 I CA -0.597 60.734 61.300 0.052 0.000 1.154 107 I CB 1.859 39.989 38.000 0.217 0.000 1.315 107 I HN 0.672 nan 8.210 nan 0.000 0.448 108 Q N 3.143 122.892 119.800 -0.086 0.000 2.062 108 Q HA 0.040 4.381 4.340 0.003 0.000 0.196 108 Q C 0.339 176.329 176.000 -0.016 0.000 0.967 108 Q CA 0.872 56.602 55.803 -0.121 0.000 0.832 108 Q CB 0.394 29.111 28.738 -0.036 0.000 0.899 108 Q HN 0.814 nan 8.270 nan 0.000 0.442 109 S N -1.429 114.329 115.700 0.097 0.000 2.537 109 S HA 0.610 5.082 4.470 0.003 0.000 0.271 109 S C -1.335 173.254 174.600 -0.020 0.000 1.148 109 S CA -0.955 57.308 58.200 0.104 0.000 0.868 109 S CB 1.447 64.715 63.200 0.113 0.000 1.115 109 S HN 0.144 nan 8.310 nan 0.000 0.461 110 F N 1.995 121.670 119.950 -0.459 0.000 2.561 110 F HA 0.814 5.342 4.527 0.002 0.000 0.313 110 F C -2.238 173.144 175.800 -0.695 0.000 1.126 110 F CA -0.955 56.805 58.000 -0.400 0.000 0.918 110 F CB 1.295 40.105 39.000 -0.317 0.000 1.199 110 F HN 0.679 nan 8.300 nan 0.000 0.444 111 F N 6.418 125.986 119.950 -0.637 0.000 2.557 111 F HA 0.384 4.912 4.527 0.002 0.000 0.316 111 F C -1.579 173.929 175.800 -0.486 0.000 1.141 111 F CA -0.991 56.755 58.000 -0.422 0.000 0.922 111 F CB 1.702 40.505 39.000 -0.328 0.000 1.194 111 F HN 0.421 nan 8.300 nan 0.000 0.443 112 Y N 3.266 123.500 120.300 -0.110 0.000 2.326 112 Y HA 0.678 5.229 4.550 0.002 0.000 0.329 112 Y C -0.717 175.174 175.900 -0.016 0.000 0.973 112 Y CA -0.863 57.219 58.100 -0.031 0.000 1.162 112 Y CB 1.488 40.044 38.460 0.160 0.000 1.147 112 Y HN 0.625 nan 8.280 nan 0.000 0.456 113 S N 6.107 121.302 115.700 -0.843 0.000 2.618 113 S HA 0.979 5.451 4.470 0.003 0.000 0.277 113 S C -1.306 172.850 174.600 -0.740 0.000 1.138 113 S CA -1.107 56.580 58.200 -0.854 0.000 0.844 113 S CB 2.835 65.572 63.200 -0.772 0.000 1.127 113 S HN 1.005 nan 8.310 nan 0.000 0.474 114 R N 0.063 120.158 120.500 -0.674 0.000 2.728 114 R HA 0.470 4.812 4.340 0.003 0.000 0.259 114 R C -1.622 174.522 176.300 -0.260 0.000 1.057 114 R CA -1.007 54.884 56.100 -0.349 0.000 0.908 114 R CB 0.964 31.030 30.300 -0.390 0.000 1.259 114 R HN 0.743 nan 8.270 nan 0.000 0.472 115 K N 1.510 121.898 120.400 -0.020 0.000 2.138 115 K HA 0.111 4.433 4.320 0.003 0.000 0.251 115 K C -0.393 176.067 176.600 -0.235 0.000 1.015 115 K CA -0.267 56.035 56.287 0.026 0.000 0.917 115 K CB 0.525 33.123 32.500 0.164 0.000 1.021 115 K HN 0.787 nan 8.250 nan 0.000 0.485 116 N N 0.714 119.294 118.700 -0.199 0.000 2.492 116 N HA 0.026 4.768 4.740 0.003 0.000 0.260 116 N C -0.796 174.627 175.510 -0.145 0.000 1.215 116 N CA -0.290 52.652 53.050 -0.180 0.000 0.923 116 N CB 0.321 38.758 38.487 -0.083 0.000 1.092 116 N HN 0.225 nan 8.380 nan 0.000 0.448 117 F N 0.711 120.678 119.950 0.030 0.000 2.406 117 F HA 0.161 4.690 4.527 0.003 0.000 0.327 117 F C 1.884 177.655 175.800 -0.047 0.000 1.153 117 F CA -0.823 57.154 58.000 -0.040 0.000 1.218 117 F CB 0.686 39.659 39.000 -0.045 0.000 1.215 117 F HN 0.456 nan 8.300 nan 0.000 0.570 118 M N 0.237 119.921 119.600 0.139 0.000 2.193 118 M HA -0.042 4.440 4.480 0.003 0.000 0.265 118 M C 0.334 176.622 176.300 -0.020 0.000 1.071 118 M CA 1.632 56.958 55.300 0.043 0.000 1.140 118 M CB -0.027 32.579 32.600 0.010 0.000 1.369 118 M HN 0.271 nan 8.290 nan 0.000 0.423 119 K N -0.259 120.077 120.400 -0.108 0.000 2.624 119 K HA 0.254 4.576 4.320 0.003 0.000 0.200 119 K C -2.108 174.349 176.600 -0.239 0.000 1.036 119 K CA -1.565 54.546 56.287 -0.293 0.000 1.029 119 K CB 0.867 32.951 32.500 -0.693 0.000 1.317 119 K HN -0.198 nan 8.250 nan 0.000 0.555 120 P HA -0.204 nan 4.420 nan 0.000 0.218 120 P C 0.912 178.214 177.300 0.005 0.000 1.148 120 P CA 1.099 64.245 63.100 0.076 0.000 0.822 120 P CB 0.343 32.136 31.700 0.155 0.000 0.784 121 S N -1.791 113.892 115.700 -0.029 0.000 2.423 121 S HA -0.208 4.264 4.470 0.003 0.000 0.231 121 S C 1.771 176.438 174.600 0.113 0.000 1.014 121 S CA 0.997 59.221 58.200 0.039 0.000 0.965 121 S CB -1.654 61.580 63.200 0.057 0.000 0.785 121 S HN 0.376 nan 8.310 nan 0.000 0.495 122 H N 0.934 119.954 119.070 -0.083 0.000 2.462 122 H HA 0.130 4.687 4.556 0.003 0.000 0.292 122 H C 0.602 175.848 175.328 -0.137 0.000 1.049 122 H CA 0.417 56.397 56.048 -0.114 0.000 1.334 122 H CB 0.089 29.760 29.762 -0.153 0.000 1.404 122 H HN 0.415 nan 8.280 nan 0.000 0.544 123 Q N 1.089 120.856 119.800 -0.054 0.000 2.373 123 Q HA 0.194 4.535 4.340 0.003 0.000 0.255 123 Q C 0.537 176.535 176.000 -0.002 0.000 0.980 123 Q CA 0.015 55.756 55.803 -0.103 0.000 0.882 123 Q CB 1.399 30.017 28.738 -0.200 0.000 1.249 123 Q HN 0.356 nan 8.270 nan 0.000 0.438 124 G N 0.280 109.090 108.800 0.017 0.000 2.552 124 G HA2 0.318 4.280 3.960 0.003 0.000 0.324 124 G HA3 0.318 4.280 3.960 0.003 0.000 0.324 124 G C -1.269 173.674 174.900 0.073 0.000 1.217 124 G CA -0.635 44.497 45.100 0.053 0.000 0.989 124 G HN 0.554 nan 8.290 nan 0.000 0.490 125 Y N 1.487 121.757 120.300 -0.051 0.000 2.712 125 Y HA 0.235 4.786 4.550 0.002 0.000 0.333 125 Y C -1.227 174.538 175.900 -0.225 0.000 1.225 125 Y CA -0.843 57.189 58.100 -0.113 0.000 1.499 125 Y CB 1.280 39.695 38.460 -0.075 0.000 1.288 125 Y HN 0.270 nan 8.280 nan 0.000 0.575 126 P HA 0.075 nan 4.420 nan 0.000 0.254 126 P C -0.572 176.230 177.300 -0.830 0.000 1.620 126 P CA 0.516 62.792 63.100 -1.373 0.000 1.050 126 P CB 0.142 30.787 31.700 -1.758 0.000 1.539 127 H N -0.498 118.423 119.070 -0.247 0.000 2.524 127 H HA 0.289 4.847 4.556 0.003 0.000 0.299 127 H C 1.469 176.832 175.328 0.058 0.000 1.074 127 H CA -0.154 55.869 56.048 -0.042 0.000 1.115 127 H CB 0.276 30.053 29.762 0.026 0.000 1.522 127 H HN 0.075 nan 8.280 nan 0.000 0.543 128 R N 1.187 121.734 120.500 0.078 0.000 2.092 128 R HA -0.093 4.249 4.340 0.003 0.000 0.231 128 R C -0.054 176.322 176.300 0.127 0.000 1.119 128 R CA 1.220 57.379 56.100 0.099 0.000 0.970 128 R CB 0.278 30.623 30.300 0.075 0.000 0.864 128 R HN 0.538 nan 8.270 nan 0.000 0.440 129 N N -4.348 114.409 118.700 0.095 0.000 3.046 129 N HA 0.006 4.748 4.740 0.003 0.000 0.243 129 N C -0.427 175.096 175.510 0.022 0.000 1.452 129 N CA -0.709 52.383 53.050 0.069 0.000 0.882 129 N CB -0.128 38.382 38.487 0.038 0.000 1.425 129 N HN -0.242 nan 8.380 nan 0.000 0.517 130 F N 0.556 120.316 119.950 -0.316 0.000 2.216 130 F HA -0.023 4.505 4.527 0.002 0.000 0.300 130 F C 1.937 177.607 175.800 -0.216 0.000 1.085 130 F CA 1.618 59.370 58.000 -0.413 0.000 1.326 130 F CB -0.261 38.135 39.000 -1.007 0.000 1.027 130 F HN 0.566 nan 8.300 nan 0.000 0.497 131 Q N 0.232 119.911 119.800 -0.202 0.000 2.084 131 Q HA -0.223 4.119 4.340 0.003 0.000 0.202 131 Q C 2.241 178.122 176.000 -0.199 0.000 0.978 131 Q CA 2.005 57.684 55.803 -0.207 0.000 0.844 131 Q CB -0.602 28.082 28.738 -0.089 0.000 0.898 131 Q HN 0.603 nan 8.270 nan 0.000 0.426 132 E N 0.597 120.710 120.200 -0.146 0.000 2.072 132 E HA -0.200 4.151 4.350 0.003 0.000 0.191 132 E C 1.526 177.982 176.600 -0.241 0.000 0.985 132 E CA 0.980 57.296 56.400 -0.140 0.000 0.801 132 E CB 0.102 29.739 29.700 -0.104 0.000 0.750 132 E HN 0.447 nan 8.360 nan 0.000 0.452 133 E N 0.306 120.336 120.200 -0.282 0.000 2.110 133 E HA -0.172 4.180 4.350 0.003 0.000 0.193 133 E C 2.163 178.537 176.600 -0.376 0.000 0.988 133 E CA 1.102 57.299 56.400 -0.339 0.000 0.804 133 E CB -0.059 29.569 29.700 -0.121 0.000 0.745 133 E HN 0.384 nan 8.360 nan 0.000 0.458 134 I N 1.283 121.570 120.570 -0.471 0.000 2.226 134 I HA -0.268 3.903 4.170 0.003 0.000 0.245 134 I C 2.159 178.157 176.117 -0.198 0.000 1.100 134 I CA 1.304 62.378 61.300 -0.376 0.000 1.374 134 I CB -0.228 37.528 38.000 -0.407 0.000 1.057 134 I HN 0.101 nan 8.210 nan 0.000 0.413 135 E N 0.342 120.446 120.200 -0.161 0.000 2.106 135 E HA -0.241 4.111 4.350 0.003 0.000 0.192 135 E C 2.061 178.606 176.600 -0.091 0.000 0.984 135 E CA 1.277 57.621 56.400 -0.093 0.000 0.806 135 E CB -0.191 29.476 29.700 -0.056 0.000 0.750 135 E HN 0.422 nan 8.360 nan 0.000 0.458 136 F N 1.302 121.089 119.950 -0.272 0.000 2.102 136 F HA -0.169 4.360 4.527 0.002 0.000 0.298 136 F C 1.903 177.521 175.800 -0.302 0.000 1.105 136 F CA 1.283 59.107 58.000 -0.293 0.000 1.239 136 F CB 0.011 38.749 39.000 -0.436 0.000 0.991 136 F HN -0.091 nan 8.300 nan 0.000 0.474 137 L N 0.111 121.235 121.223 -0.164 0.000 2.141 137 L HA -0.203 4.139 4.340 0.003 0.000 0.209 137 L C 1.961 178.713 176.870 -0.196 0.000 1.094 137 L CA 0.845 55.500 54.840 -0.308 0.000 0.763 137 L CB -0.760 40.803 42.059 -0.826 0.000 0.908 137 L HN 0.131 nan 8.230 nan 0.000 0.437 138 N N 0.246 118.875 118.700 -0.119 0.000 2.381 138 N HA -0.098 4.644 4.740 0.003 0.000 0.182 138 N C 1.729 177.171 175.510 -0.112 0.000 1.025 138 N CA 1.205 54.247 53.050 -0.014 0.000 0.888 138 N CB -0.063 38.426 38.487 0.002 0.000 0.965 138 N HN 0.293 nan 8.380 nan 0.000 0.438 139 A N -0.062 122.623 122.820 -0.226 0.000 2.119 139 A HA 0.105 4.427 4.320 0.003 0.000 0.216 139 A C 2.045 179.426 177.584 -0.340 0.000 1.152 139 A CA 0.486 52.361 52.037 -0.269 0.000 0.708 139 A CB -0.136 18.663 19.000 -0.337 0.000 0.805 139 A HN 0.200 nan 8.150 nan 0.000 0.460 140 I N -2.606 117.697 120.570 -0.444 0.000 2.810 140 I HA 0.166 4.338 4.170 0.003 0.000 0.262 140 I C -0.080 175.600 176.117 -0.729 0.000 1.131 140 I CA 0.336 61.240 61.300 -0.661 0.000 1.453 140 I CB 0.143 37.590 38.000 -0.922 0.000 1.161 140 I HN 0.152 nan 8.210 nan 0.000 0.444 141 F N 1.720 121.570 119.950 -0.167 0.000 2.508 141 F HA 0.374 4.902 4.527 0.002 0.000 0.325 141 F C -1.706 174.049 175.800 -0.074 0.000 1.090 141 F CA -1.811 56.118 58.000 -0.118 0.000 0.945 141 F CB 1.232 40.154 39.000 -0.131 0.000 1.156 141 F HN -0.237 nan 8.300 nan 0.000 0.463 142 P HA 0.025 nan 4.420 nan 0.000 0.264 142 P C -0.283 177.025 177.300 0.014 0.000 1.259 142 P CA 0.544 63.672 63.100 0.046 0.000 0.841 142 P CB 0.348 32.065 31.700 0.029 0.000 1.232 143 N N -0.032 118.661 118.700 -0.013 0.000 2.541 143 N HA 0.158 4.900 4.740 0.003 0.000 0.297 143 N C 0.410 175.807 175.510 -0.189 0.000 1.503 143 N CA -0.449 52.531 53.050 -0.118 0.000 0.919 143 N CB -0.199 38.160 38.487 -0.213 0.000 1.305 143 N HN -0.162 nan 8.380 nan 0.000 0.501 144 G N -0.178 108.542 108.800 -0.133 0.000 2.467 144 G HA2 0.552 4.513 3.960 0.003 0.000 0.257 144 G HA3 0.552 4.513 3.960 0.003 0.000 0.257 144 G C -0.764 173.860 174.900 -0.460 0.000 1.227 144 G CA -0.397 44.453 45.100 -0.417 0.000 0.835 144 G HN 0.480 nan 8.290 nan 0.000 0.556 145 A N 0.640 123.073 122.820 -0.645 0.000 2.411 145 A HA 0.776 5.098 4.320 0.003 0.000 0.285 145 A C 0.024 177.341 177.584 -0.446 0.000 1.129 145 A CA -0.047 51.783 52.037 -0.345 0.000 0.736 145 A CB 1.130 20.226 19.000 0.160 0.000 1.186 145 A HN 1.723 nan 8.150 nan 0.000 0.445 146 A N 2.082 124.639 122.820 -0.438 0.000 2.312 146 A HA 0.868 5.190 4.320 0.003 0.000 0.326 146 A C -1.072 176.309 177.584 -0.338 0.000 1.172 146 A CA -0.263 51.693 52.037 -0.135 0.000 0.821 146 A CB 0.441 19.462 19.000 0.035 0.000 1.166 146 A HN 0.827 nan 8.150 nan 0.000 0.493 147 Y N -0.572 119.843 120.300 0.191 0.000 2.581 147 Y HA 0.592 5.144 4.550 0.003 0.000 0.345 147 Y C -0.138 175.780 175.900 0.031 0.000 1.036 147 Y CA -0.812 57.340 58.100 0.087 0.000 1.042 147 Y CB 2.171 40.627 38.460 -0.007 0.000 1.289 147 Y HN 0.793 nan 8.280 nan 0.000 0.471 148 C N 4.730 124.125 119.300 0.158 0.000 2.381 148 C HA 0.714 5.176 4.460 0.003 0.000 0.328 148 C C -1.317 173.593 174.990 -0.133 0.000 1.190 148 C CA -0.789 58.200 59.018 -0.049 0.000 1.369 148 C CB -0.717 27.056 27.740 0.056 0.000 2.029 148 C HN 0.691 nan 8.230 nan 0.000 0.448 149 M N 5.282 124.710 119.600 -0.288 0.000 2.300 149 M HA 0.622 5.104 4.480 0.003 0.000 0.348 149 M C 0.685 176.460 176.300 -0.875 0.000 1.151 149 M CA 0.616 55.671 55.300 -0.408 0.000 1.046 149 M CB 0.743 33.170 32.600 -0.289 0.000 1.647 149 M HN 1.229 nan 8.290 nan 0.000 0.451 150 G N 3.253 111.672 108.800 -0.635 0.000 2.610 150 G HA2 -0.140 3.822 3.960 0.003 0.000 0.304 150 G HA3 -0.140 3.822 3.960 0.003 0.000 0.304 150 G C -0.907 173.855 174.900 -0.229 0.000 1.309 150 G CA -1.051 43.749 45.100 -0.500 0.000 0.906 150 G HN 0.705 nan 8.290 nan 0.000 0.521 151 R N 0.279 120.714 120.500 -0.108 0.000 2.296 151 R HA 0.352 4.693 4.340 0.003 0.000 0.323 151 R C 1.920 178.169 176.300 -0.087 0.000 1.067 151 R CA -0.057 56.005 56.100 -0.062 0.000 0.946 151 R CB 0.371 30.664 30.300 -0.012 0.000 0.991 151 R HN 0.566 nan 8.270 nan 0.000 0.448 152 M N 2.019 121.582 119.600 -0.062 0.000 2.213 152 M HA -0.178 4.304 4.480 0.003 0.000 0.263 152 M C 1.206 177.510 176.300 0.007 0.000 1.062 152 M CA 1.517 56.799 55.300 -0.029 0.000 1.105 152 M CB -0.209 32.409 32.600 0.029 0.000 1.385 152 M HN 0.528 nan 8.290 nan 0.000 0.417 153 N N -0.584 118.123 118.700 0.011 0.000 2.322 153 N HA 0.094 4.835 4.740 0.003 0.000 0.216 153 N C -0.030 175.494 175.510 0.022 0.000 1.144 153 N CA 0.078 53.143 53.050 0.025 0.000 0.830 153 N CB 0.568 39.071 38.487 0.027 0.000 1.034 153 N HN 0.151 nan 8.380 nan 0.000 0.484 154 S N -0.575 115.131 115.700 0.009 0.000 3.211 154 S HA 0.161 4.633 4.470 0.003 0.000 0.320 154 S C -1.803 172.804 174.600 0.011 0.000 1.225 154 S CA -0.697 57.515 58.200 0.020 0.000 1.044 154 S CB 0.183 63.398 63.200 0.026 0.000 1.410 154 S HN 0.134 nan 8.310 nan 0.000 0.640 155 D N 2.134 122.561 120.400 0.045 0.000 2.363 155 D HA 0.336 4.977 4.640 0.003 0.000 0.263 155 D C 0.110 176.454 176.300 0.073 0.000 1.258 155 D CA 0.594 54.642 54.000 0.081 0.000 0.907 155 D CB -0.251 40.626 40.800 0.127 0.000 1.107 155 D HN 0.654 nan 8.370 nan 0.000 0.495 156 C N 1.772 121.032 119.300 -0.066 0.000 3.285 156 C HA 0.742 5.204 4.460 0.003 0.000 0.320 156 C C -1.354 173.437 174.990 -0.331 0.000 1.411 156 C CA -1.149 57.667 59.018 -0.335 0.000 1.429 156 C CB 1.249 28.689 27.740 -0.499 0.000 1.812 156 C HN 0.714 nan 8.230 nan 0.000 0.454 157 W N 1.218 122.036 121.300 -0.804 0.000 2.619 157 W HA 0.680 5.341 4.660 0.002 0.000 0.327 157 W C -1.702 174.388 176.519 -0.715 0.000 1.027 157 W CA -0.891 56.093 57.345 -0.602 0.000 1.233 157 W CB 1.029 30.306 29.460 -0.304 0.000 1.370 157 W HN 0.785 nan 8.180 nan 0.000 0.453 158 Y N 6.213 125.984 120.300 -0.881 0.000 2.334 158 Y HA 0.621 5.173 4.550 0.003 0.000 0.328 158 Y C -0.262 174.843 175.900 -1.325 0.000 1.130 158 Y CA -1.118 56.251 58.100 -1.218 0.000 1.163 158 Y CB 1.590 39.015 38.460 -1.726 0.000 1.207 158 Y HN 0.251 nan 8.280 nan 0.000 0.471 159 L N 4.376 125.181 121.223 -0.697 0.000 2.464 159 L HA 0.467 4.809 4.340 0.003 0.000 0.266 159 L C -2.172 174.831 176.870 0.221 0.000 0.965 159 L CA -0.915 53.650 54.840 -0.459 0.000 0.833 159 L CB 1.479 43.074 42.059 -0.774 0.000 1.296 159 L HN 0.613 nan 8.230 nan 0.000 0.405 160 Y N 3.635 124.060 120.300 0.208 0.000 2.350 160 Y HA 0.723 5.275 4.550 0.003 0.000 0.338 160 Y C -0.488 175.543 175.900 0.217 0.000 0.961 160 Y CA -0.076 58.214 58.100 0.316 0.000 1.100 160 Y CB 1.817 40.543 38.460 0.444 0.000 1.179 160 Y HN 0.768 nan 8.280 nan 0.000 0.454 161 T N 5.546 120.043 114.554 -0.094 0.000 2.838 161 T HA 0.582 4.934 4.350 0.003 0.000 0.292 161 T C -1.571 172.935 174.700 -0.325 0.000 1.113 161 T CA -0.711 61.305 62.100 -0.140 0.000 1.008 161 T CB 0.913 69.601 68.868 -0.299 0.000 1.259 161 T HN 0.593 nan 8.240 nan 0.000 0.520 162 L N 2.424 123.463 121.223 -0.306 0.000 2.309 162 L HA 0.480 4.821 4.340 0.003 0.000 0.282 162 L C -0.524 176.191 176.870 -0.258 0.000 1.036 162 L CA -0.842 53.731 54.840 -0.445 0.000 0.806 162 L CB 1.415 43.058 42.059 -0.693 0.000 1.220 162 L HN 0.644 nan 8.230 nan 0.000 0.429 163 D N 2.490 122.759 120.400 -0.219 0.000 2.428 163 D HA 0.366 5.008 4.640 0.003 0.000 0.221 163 D C -0.717 175.423 176.300 -0.267 0.000 1.123 163 D CA -0.001 54.031 54.000 0.053 0.000 0.869 163 D CB 0.381 41.204 40.800 0.037 0.000 1.032 163 D HN 0.031 nan 8.370 nan 0.000 0.506 172 Q N 2.908 122.786 119.800 0.129 0.000 2.332 172 Q HA 0.316 4.658 4.340 0.003 0.000 0.263 172 Q C -2.152 173.919 176.000 0.120 0.000 0.979 172 Q CA -1.669 54.198 55.803 0.107 0.000 0.885 172 Q CB 0.637 29.434 28.738 0.097 0.000 1.218 172 Q HN 0.300 nan 8.270 nan 0.000 0.405 173 P HA -0.048 nan 4.420 nan 0.000 0.261 173 P C -1.162 176.184 177.300 0.076 0.000 1.183 173 P CA 0.420 63.559 63.100 0.065 0.000 0.761 173 P CB 0.461 32.185 31.700 0.039 0.000 0.785 174 N N 1.823 120.565 118.700 0.070 0.000 2.598 174 N HA 0.300 5.042 4.740 0.003 0.000 0.263 174 N C -1.838 173.685 175.510 0.022 0.000 1.254 174 N CA -0.494 52.615 53.050 0.099 0.000 0.863 174 N CB 1.596 40.210 38.487 0.212 0.000 1.586 174 N HN 0.361 nan 8.380 nan 0.000 0.491 175 Q N 0.798 120.623 119.800 0.041 0.000 2.391 175 Q HA 0.583 4.925 4.340 0.003 0.000 0.279 175 Q C -1.612 174.397 176.000 0.015 0.000 1.028 175 Q CA -0.595 55.194 55.803 -0.024 0.000 0.836 175 Q CB 1.442 30.160 28.738 -0.033 0.000 1.414 175 Q HN 0.522 nan 8.270 nan 0.000 0.397 176 T N 1.919 116.470 114.554 -0.005 0.000 2.952 176 T HA 0.580 4.932 4.350 0.003 0.000 0.305 176 T C -1.311 173.262 174.700 -0.212 0.000 1.064 176 T CA -0.568 61.474 62.100 -0.096 0.000 1.008 176 T CB 1.445 70.289 68.868 -0.039 0.000 1.078 176 T HN 0.570 nan 8.240 nan 0.000 0.459 177 L N 2.524 123.579 121.223 -0.280 0.000 2.362 177 L HA 0.706 5.048 4.340 0.003 0.000 0.275 177 L C -0.860 175.934 176.870 -0.125 0.000 0.998 177 L CA -0.176 54.477 54.840 -0.311 0.000 0.820 177 L CB 1.570 43.330 42.059 -0.497 0.000 1.270 177 L HN 0.635 nan 8.230 nan 0.000 0.415 178 E N 5.422 125.553 120.200 -0.115 0.000 2.248 178 E HA 0.559 4.911 4.350 0.003 0.000 0.267 178 E C -1.375 175.210 176.600 -0.025 0.000 0.877 178 E CA -0.526 55.858 56.400 -0.026 0.000 0.759 178 E CB 2.614 32.279 29.700 -0.058 0.000 1.182 178 E HN 0.503 nan 8.360 nan 0.000 0.418 179 I N 3.851 124.459 120.570 0.062 0.000 2.439 179 I HA 0.291 4.463 4.170 0.003 0.000 0.285 179 I C -0.933 175.164 176.117 -0.032 0.000 1.021 179 I CA -0.532 60.766 61.300 -0.004 0.000 1.091 179 I CB 1.064 39.000 38.000 -0.107 0.000 1.242 179 I HN 0.271 nan 8.210 nan 0.000 0.439 180 L N 6.997 128.205 121.223 -0.024 0.000 2.294 180 L HA 0.606 4.947 4.340 0.003 0.000 0.283 180 L C -0.507 176.301 176.870 -0.104 0.000 1.015 180 L CA -0.386 54.387 54.840 -0.113 0.000 0.831 180 L CB 1.243 43.362 42.059 0.101 0.000 1.217 180 L HN 0.539 nan 8.230 nan 0.000 0.420 181 M N 2.062 121.465 119.600 -0.329 0.000 2.436 181 M HA 0.563 5.045 4.480 0.003 0.000 0.331 181 M C -0.389 175.829 176.300 -0.136 0.000 1.135 181 M CA -0.143 55.068 55.300 -0.149 0.000 0.987 181 M CB 2.295 34.770 32.600 -0.210 0.000 1.687 181 M HN 0.461 nan 8.290 nan 0.000 0.445 182 S N 0.329 116.087 115.700 0.097 0.000 2.667 182 S HA 0.427 4.899 4.470 0.003 0.000 0.292 182 S C -0.794 173.907 174.600 0.168 0.000 1.126 182 S CA -0.965 57.347 58.200 0.187 0.000 0.881 182 S CB 1.604 64.963 63.200 0.265 0.000 1.132 182 S HN 0.791 nan 8.310 nan 0.000 0.492 183 E N 0.406 120.705 120.200 0.166 0.000 2.228 183 E HA -0.211 4.141 4.350 0.003 0.000 0.213 183 E C -0.990 175.689 176.600 0.132 0.000 1.282 183 E CA 0.051 56.535 56.400 0.140 0.000 0.707 183 E CB -1.604 28.180 29.700 0.139 0.000 1.150 183 E HN 0.272 nan 8.360 nan 0.000 0.362 184 L N 0.550 121.846 121.223 0.122 0.000 2.466 184 L HA 0.153 4.495 4.340 0.003 0.000 0.257 184 L C 1.003 177.945 176.870 0.121 0.000 1.189 184 L CA -0.101 54.815 54.840 0.127 0.000 0.813 184 L CB 0.305 42.440 42.059 0.126 0.000 1.118 184 L HN 0.073 nan 8.230 nan 0.000 0.471 185 D N 1.665 122.139 120.400 0.123 0.000 2.472 185 D HA 0.012 4.654 4.640 0.003 0.000 0.248 185 D C -1.748 174.614 176.300 0.103 0.000 1.174 185 D CA -1.377 52.681 54.000 0.096 0.000 0.883 185 D CB 1.186 42.036 40.800 0.083 0.000 1.149 185 D HN 0.210 nan 8.370 nan 0.000 0.488 186 P HA -0.132 nan 4.420 nan 0.000 0.217 186 P C 0.851 178.189 177.300 0.063 0.000 1.148 186 P CA 1.632 64.776 63.100 0.073 0.000 0.828 186 P CB 0.176 31.899 31.700 0.039 0.000 0.783 187 A N -0.930 121.915 122.820 0.042 0.000 1.969 187 A HA -0.110 4.212 4.320 0.003 0.000 0.218 187 A C 2.235 179.839 177.584 0.032 0.000 1.169 187 A CA 1.488 53.536 52.037 0.018 0.000 0.635 187 A CB -1.483 17.518 19.000 0.003 0.000 0.810 187 A HN 0.043 nan 8.150 nan 0.000 0.445 188 V N -0.259 119.703 119.914 0.080 0.000 2.407 188 V HA -0.198 3.924 4.120 0.003 0.000 0.245 188 V C 2.553 178.792 176.094 0.243 0.000 1.041 188 V CA 1.662 64.038 62.300 0.127 0.000 1.040 188 V CB -0.603 31.324 31.823 0.174 0.000 0.671 188 V HN 0.468 nan 8.190 nan 0.000 0.455 189 M N -0.077 119.697 119.600 0.291 0.000 2.279 189 M HA -0.156 4.326 4.480 0.003 0.000 0.264 189 M C 1.913 178.464 176.300 0.417 0.000 1.062 189 M CA 1.468 57.026 55.300 0.429 0.000 1.099 189 M CB -1.386 31.405 32.600 0.319 0.000 1.394 189 M HN 0.410 nan 8.290 nan 0.000 0.426 190 D N 0.413 120.934 120.400 0.202 0.000 2.182 190 D HA -0.187 4.454 4.640 0.003 0.000 0.201 190 D C 1.876 178.223 176.300 0.078 0.000 0.986 190 D CA 1.166 55.222 54.000 0.094 0.000 0.847 190 D CB 0.121 40.889 40.800 -0.054 0.000 0.942 190 D HN 0.467 nan 8.370 nan 0.000 0.467 191 Q N -1.127 118.589 119.800 -0.141 0.000 2.291 191 Q HA -0.110 4.231 4.340 0.003 0.000 0.206 191 Q C 0.721 176.392 176.000 -0.549 0.000 0.976 191 Q CA 0.679 56.212 55.803 -0.451 0.000 0.875 191 Q CB -0.077 28.146 28.738 -0.858 0.000 0.927 191 Q HN 0.442 nan 8.270 nan 0.000 0.450 192 F N -0.864 119.186 119.950 0.168 0.000 2.713 192 F HA 0.195 4.723 4.527 0.002 0.000 0.294 192 F C -0.390 175.471 175.800 0.101 0.000 1.152 192 F CA -0.479 57.594 58.000 0.122 0.000 1.385 192 F CB 0.277 39.323 39.000 0.077 0.000 0.981 192 F HN -0.080 nan 8.300 nan 0.000 0.514 193 Y N 1.567 121.941 120.300 0.123 0.000 2.335 193 Y HA 0.355 4.907 4.550 0.004 0.000 0.338 193 Y C 0.520 176.463 175.900 0.072 0.000 0.977 193 Y CA -2.003 56.163 58.100 0.110 0.000 1.114 193 Y CB 1.150 39.651 38.460 0.068 0.000 1.182 193 Y HN 0.007 nan 8.280 nan 0.000 0.463 194 M N 3.102 122.822 119.600 0.199 0.000 2.246 194 M HA 0.393 4.875 4.480 0.003 0.000 0.350 194 M C -1.308 175.058 176.300 0.109 0.000 1.406 194 M CA 0.360 55.737 55.300 0.129 0.000 1.089 194 M CB 0.268 32.925 32.600 0.095 0.000 1.782 194 M HN 0.493 nan 8.290 nan 0.000 0.457 195 K N 1.914 122.356 120.400 0.070 0.000 2.281 195 K HA 0.439 4.761 4.320 0.003 0.000 0.242 195 K C -0.989 175.628 176.600 0.030 0.000 0.971 195 K CA -0.975 55.339 56.287 0.045 0.000 0.834 195 K CB 1.553 34.068 32.500 0.024 0.000 1.181 195 K HN 0.607 nan 8.250 nan 0.000 0.435 196 D N 0.767 121.180 120.400 0.022 0.000 2.417 196 D HA 0.063 4.704 4.640 0.003 0.000 0.250 196 D C 0.998 177.303 176.300 0.008 0.000 1.166 196 D CA 1.279 55.288 54.000 0.015 0.000 0.881 196 D CB 1.073 41.881 40.800 0.012 0.000 1.164 196 D HN 0.856 nan 8.370 nan 0.000 0.467 197 G N 1.684 110.489 108.800 0.008 0.000 2.179 197 G HA2 -0.256 3.705 3.960 0.003 0.000 0.260 197 G HA3 -0.256 3.705 3.960 0.003 0.000 0.260 197 G C 0.202 175.104 174.900 0.002 0.000 0.977 197 G CA -0.005 45.097 45.100 0.003 0.000 0.641 197 G HN 0.486 nan 8.290 nan 0.000 0.533 198 V N 2.224 122.141 119.914 0.006 0.000 2.378 198 V HA 0.664 4.785 4.120 0.003 0.000 0.288 198 V C 0.846 176.948 176.094 0.014 0.000 1.016 198 V CA -0.041 62.261 62.300 0.005 0.000 0.840 198 V CB 1.257 33.079 31.823 -0.002 0.000 0.994 198 V HN 0.696 nan 8.190 nan 0.000 0.431 199 T N 2.143 116.706 114.554 0.014 0.000 2.881 199 T HA 0.599 4.950 4.350 0.003 0.000 0.278 199 T C 1.400 176.126 174.700 0.043 0.000 0.982 199 T CA 0.114 62.225 62.100 0.018 0.000 0.989 199 T CB 1.795 70.669 68.868 0.009 0.000 1.058 199 T HN 0.675 nan 8.240 nan 0.000 0.529 200 A N 0.537 123.384 122.820 0.044 0.000 1.933 200 A HA -0.047 4.274 4.320 0.003 0.000 0.218 200 A C 2.327 179.989 177.584 0.131 0.000 1.175 200 A CA 1.921 54.021 52.037 0.105 0.000 0.628 200 A CB -0.967 18.037 19.000 0.008 0.000 0.814 200 A HN 0.985 nan 8.150 nan 0.000 0.444 201 K N -0.424 120.014 120.400 0.064 0.000 2.057 201 K HA -0.214 4.107 4.320 0.003 0.000 0.207 201 K C 1.304 177.942 176.600 0.064 0.000 1.049 201 K CA 1.757 58.080 56.287 0.060 0.000 0.931 201 K CB -0.216 32.301 32.500 0.028 0.000 0.714 201 K HN 0.395 nan 8.250 nan 0.000 0.440 202 D N 0.318 120.745 120.400 0.044 0.000 2.084 202 D HA -0.148 4.493 4.640 0.003 0.000 0.194 202 D C 2.024 178.334 176.300 0.017 0.000 0.990 202 D CA 1.277 55.291 54.000 0.023 0.000 0.826 202 D CB -0.339 40.465 40.800 0.007 0.000 0.971 202 D HN 0.048 nan 8.370 nan 0.000 0.453 203 V N 1.215 121.146 119.914 0.028 0.000 2.287 203 V HA -0.264 3.858 4.120 0.003 0.000 0.248 203 V C 2.538 178.640 176.094 0.012 0.000 1.053 203 V CA 2.079 64.363 62.300 -0.026 0.000 1.027 203 V CB -0.984 30.838 31.823 -0.002 0.000 0.646 203 V HN 0.228 nan 8.190 nan 0.000 0.447 204 T N -0.436 114.204 114.554 0.143 0.000 2.699 204 T HA -0.282 4.070 4.350 0.003 0.000 0.268 204 T C 2.021 176.782 174.700 0.103 0.000 1.036 204 T CA 2.089 64.300 62.100 0.184 0.000 1.147 204 T CB -0.263 68.753 68.868 0.246 0.000 0.862 204 T HN 0.449 nan 8.240 nan 0.000 0.446 205 R N 1.118 121.659 120.500 0.068 0.000 2.057 205 R HA -0.110 4.232 4.340 0.003 0.000 0.229 205 R C 2.638 178.939 176.300 0.002 0.000 1.136 205 R CA 1.821 57.944 56.100 0.039 0.000 0.952 205 R CB -0.160 30.158 30.300 0.030 0.000 0.848 205 R HN 0.667 nan 8.270 nan 0.000 0.430 206 E N 0.235 120.421 120.200 -0.024 0.000 2.153 206 E HA -0.157 4.195 4.350 0.003 0.000 0.194 206 E C 1.634 178.181 176.600 -0.087 0.000 0.988 206 E CA 1.630 57.995 56.400 -0.059 0.000 0.811 206 E CB -0.174 29.480 29.700 -0.077 0.000 0.746 206 E HN 0.406 nan 8.360 nan 0.000 0.466 207 S N -0.358 115.282 115.700 -0.099 0.000 2.461 207 S HA 0.167 4.639 4.470 0.003 0.000 0.228 207 S C 1.793 176.324 174.600 -0.114 0.000 1.005 207 S CA 0.467 58.595 58.200 -0.120 0.000 0.942 207 S CB 0.066 63.226 63.200 -0.066 0.000 0.776 207 S HN 0.691 nan 8.310 nan 0.000 0.514 208 G N 0.874 109.634 108.800 -0.067 0.000 2.176 208 G HA2 -0.215 3.747 3.960 0.003 0.000 0.232 208 G HA3 -0.215 3.747 3.960 0.003 0.000 0.232 208 G C 0.588 175.471 174.900 -0.028 0.000 0.986 208 G CA 0.211 45.270 45.100 -0.069 0.000 0.643 208 G HN 0.509 nan 8.290 nan 0.000 0.522 209 I N 0.152 120.743 120.570 0.036 0.000 2.252 209 I HA -0.110 4.061 4.170 0.003 0.000 0.245 209 I C 2.777 179.097 176.117 0.337 0.000 1.102 209 I CA 1.659 63.077 61.300 0.196 0.000 1.385 209 I CB -0.305 37.856 38.000 0.269 0.000 1.064 209 I HN 0.295 nan 8.210 nan 0.000 0.414 210 R N 1.030 121.683 120.500 0.255 0.000 2.133 210 R HA -0.229 4.112 4.340 0.003 0.000 0.247 210 R C 1.019 177.479 176.300 0.266 0.000 1.151 210 R CA 2.077 58.345 56.100 0.281 0.000 0.971 210 R CB -0.162 30.236 30.300 0.163 0.000 0.866 210 R HN 0.335 nan 8.270 nan 0.000 0.447 211 D N 0.121 120.604 120.400 0.138 0.000 2.328 211 D HA 0.011 4.653 4.640 0.003 0.000 0.226 211 D C 1.572 177.859 176.300 -0.023 0.000 1.066 211 D CA 0.133 54.166 54.000 0.054 0.000 0.861 211 D CB 0.190 40.997 40.800 0.012 0.000 0.912 211 D HN 0.296 nan 8.370 nan 0.000 0.521 212 L N -0.171 121.037 121.223 -0.025 0.000 2.046 212 L HA -0.016 4.325 4.340 0.003 0.000 0.208 212 L C 0.926 177.574 176.870 -0.370 0.000 1.077 212 L CA 1.079 55.807 54.840 -0.186 0.000 0.747 212 L CB 0.065 42.061 42.059 -0.106 0.000 0.896 212 L HN -0.034 nan 8.230 nan 0.000 0.432 213 I N -0.179 120.045 120.570 -0.575 0.000 2.563 213 I HA 0.254 4.426 4.170 0.003 0.000 0.276 213 I C -2.376 173.642 176.117 -0.166 0.000 1.074 213 I CA -1.826 59.138 61.300 -0.561 0.000 1.124 213 I CB 1.413 38.685 38.000 -1.214 0.000 1.225 213 I HN -0.199 nan 8.210 nan 0.000 0.482 214 P HA 0.059 nan 4.420 nan 0.000 0.266 214 P C 0.904 178.237 177.300 0.056 0.000 1.193 214 P CA 0.723 63.834 63.100 0.019 0.000 0.770 214 P CB 0.583 32.275 31.700 -0.014 0.000 0.836 215 G N 0.821 109.674 108.800 0.088 0.000 2.147 215 G HA2 -0.197 3.765 3.960 0.003 0.000 0.244 215 G HA3 -0.197 3.765 3.960 0.003 0.000 0.244 215 G C 0.119 175.102 174.900 0.139 0.000 1.005 215 G CA -0.059 45.096 45.100 0.091 0.000 0.713 215 G HN 0.556 nan 8.290 nan 0.000 0.515 216 S N -1.256 114.574 115.700 0.216 0.000 2.608 216 S HA 0.687 5.159 4.470 0.003 0.000 0.291 216 S C 0.357 175.062 174.600 0.175 0.000 1.146 216 S CA -0.665 57.700 58.200 0.274 0.000 1.043 216 S CB 2.528 66.077 63.200 0.581 0.000 1.037 216 S HN 0.597 nan 8.310 nan 0.000 0.520 217 V N 3.042 123.030 119.914 0.124 0.000 2.432 217 V HA 0.384 4.505 4.120 0.003 0.000 0.275 217 V C -0.250 175.848 176.094 0.006 0.000 1.043 217 V CA -0.215 62.121 62.300 0.060 0.000 0.925 217 V CB 0.390 32.243 31.823 0.050 0.000 0.985 217 V HN 0.679 nan 8.190 nan 0.000 0.466 218 I N 4.020 124.576 120.570 -0.023 0.000 2.474 218 I HA 0.448 4.620 4.170 0.003 0.000 0.294 218 I C -0.793 175.262 176.117 -0.103 0.000 1.005 218 I CA -0.441 60.794 61.300 -0.107 0.000 1.113 218 I CB 2.100 40.048 38.000 -0.087 0.000 1.289 218 I HN 0.494 nan 8.210 nan 0.000 0.436 219 D N 5.531 125.837 120.400 -0.156 0.000 2.462 219 D HA 0.651 5.293 4.640 0.003 0.000 0.245 219 D C -1.020 175.154 176.300 -0.211 0.000 1.122 219 D CA -0.114 53.796 54.000 -0.151 0.000 0.864 219 D CB 1.619 42.332 40.800 -0.145 0.000 1.098 219 D HN 0.620 nan 8.370 nan 0.000 0.541 220 A N 2.656 125.352 122.820 -0.207 0.000 2.380 220 A HA 0.853 5.175 4.320 0.003 0.000 0.315 220 A C -0.504 176.871 177.584 -0.349 0.000 1.101 220 A CA -0.540 51.296 52.037 -0.336 0.000 0.771 220 A CB 1.745 20.595 19.000 -0.249 0.000 1.287 220 A HN 0.409 nan 8.150 nan 0.000 0.436 221 T N 2.432 116.664 114.554 -0.535 0.000 2.933 221 T HA 0.501 4.853 4.350 0.003 0.000 0.305 221 T C -0.769 173.574 174.700 -0.596 0.000 1.092 221 T CA -0.512 61.272 62.100 -0.526 0.000 1.008 221 T CB 1.212 69.701 68.868 -0.632 0.000 1.102 221 T HN 0.558 nan 8.240 nan 0.000 0.469 222 M N 2.934 122.294 119.600 -0.401 0.000 2.238 222 M HA 0.511 4.992 4.480 0.003 0.000 0.350 222 M C -0.973 175.108 176.300 -0.365 0.000 1.138 222 M CA -0.597 54.594 55.300 -0.181 0.000 1.040 222 M CB 0.710 33.321 32.600 0.018 0.000 1.639 222 M HN 0.548 nan 8.290 nan 0.000 0.451 223 F N 1.480 121.472 119.950 0.071 0.000 2.403 223 F HA 0.342 4.869 4.527 0.000 0.000 0.326 223 F C 1.051 176.877 175.800 0.045 0.000 1.081 223 F CA -0.454 57.573 58.000 0.044 0.000 1.041 223 F CB 0.878 39.901 39.000 0.039 0.000 1.234 223 F HN 0.527 nan 8.300 nan 0.000 0.503 224 N N 2.992 121.833 118.700 0.236 0.000 2.422 224 N HA 0.252 4.994 4.740 0.003 0.000 0.266 224 N C -1.678 173.913 175.510 0.134 0.000 1.007 224 N CA -1.410 51.728 53.050 0.147 0.000 0.941 224 N CB 1.260 39.815 38.487 0.113 0.000 1.115 224 N HN 0.424 nan 8.380 nan 0.000 0.492 225 P HA 0.158 nan 4.420 nan 0.000 0.252 225 P C -0.093 177.258 177.300 0.085 0.000 1.218 225 P CA 0.065 63.236 63.100 0.118 0.000 0.807 225 P CB 0.081 31.864 31.700 0.139 0.000 1.072 226 C N -2.393 116.910 119.300 0.005 0.000 3.171 226 C HA 0.943 5.404 4.460 0.003 0.000 0.308 226 C C -0.058 174.957 174.990 0.041 0.000 1.334 226 C CA -0.165 58.752 59.018 -0.168 0.000 1.473 226 C CB 1.369 28.620 27.740 -0.815 0.000 1.866 226 C HN 0.533 nan 8.230 nan 0.000 0.465 227 G N 0.030 108.898 108.800 0.113 0.000 2.465 227 G HA2 0.448 4.409 3.960 0.003 0.000 0.681 227 G HA3 0.448 4.409 3.960 0.003 0.000 0.681 227 G C -1.654 173.542 174.900 0.493 0.000 1.340 227 G CA -0.124 45.153 45.100 0.294 0.000 0.884 227 G HN 2.402 nan 8.290 nan 0.000 0.650 228 Y N 0.262 120.748 120.300 0.311 0.000 2.521 228 Y HA 0.699 5.252 4.550 0.005 0.000 0.332 228 Y C -0.638 175.368 175.900 0.177 0.000 1.121 228 Y CA -0.364 57.868 58.100 0.220 0.000 1.037 228 Y CB 1.899 40.486 38.460 0.213 0.000 1.330 228 Y HN 1.051 nan 8.280 nan 0.000 0.452 229 S N 5.409 120.915 115.700 -0.322 0.000 2.564 229 S HA 0.842 5.313 4.470 0.003 0.000 0.274 229 S C -1.372 172.810 174.600 -0.698 0.000 1.124 229 S CA -0.686 57.310 58.200 -0.339 0.000 0.869 229 S CB 1.821 65.105 63.200 0.141 0.000 1.105 229 S HN 0.777 nan 8.310 nan 0.000 0.472 230 M N 1.068 120.336 119.600 -0.555 0.000 2.534 230 M HA 0.697 5.179 4.480 0.003 0.000 0.280 230 M C -2.090 174.005 176.300 -0.342 0.000 1.217 230 M CA -0.562 54.480 55.300 -0.430 0.000 0.893 230 M CB 1.300 33.706 32.600 -0.323 0.000 1.730 230 M HN 0.267 nan 8.290 nan 0.000 0.483 231 N N 0.398 118.914 118.700 -0.307 0.000 2.258 231 N HA 0.854 5.595 4.740 0.003 0.000 0.299 231 N C -1.294 173.982 175.510 -0.391 0.000 1.047 231 N CA -0.266 52.658 53.050 -0.211 0.000 0.814 231 N CB 2.432 40.822 38.487 -0.161 0.000 1.413 231 N HN 1.080 nan 8.380 nan 0.000 0.478 232 G N 0.491 108.928 108.800 -0.604 0.000 2.524 232 G HA2 0.788 4.750 3.960 0.003 0.000 0.310 232 G HA3 0.788 4.750 3.960 0.003 0.000 0.310 232 G C -0.848 173.969 174.900 -0.138 0.000 1.279 232 G CA -0.422 44.194 45.100 -0.806 0.000 0.974 232 G HN 0.347 nan 8.290 nan 0.000 0.484 233 M N 1.013 120.679 119.600 0.110 0.000 2.421 233 M HA 0.415 4.897 4.480 0.003 0.000 0.287 233 M C -0.803 175.630 176.300 0.222 0.000 1.183 233 M CA -0.770 54.665 55.300 0.226 0.000 0.916 233 M CB 3.275 35.991 32.600 0.193 0.000 1.701 233 M HN 0.305 nan 8.290 nan 0.000 0.470 234 K N 0.116 120.638 120.400 0.204 0.000 2.281 234 K HA 0.460 4.781 4.320 0.003 0.000 0.242 234 K C 0.782 177.450 176.600 0.113 0.000 0.971 234 K CA -0.429 55.948 56.287 0.150 0.000 0.834 234 K CB 2.006 34.582 32.500 0.128 0.000 1.181 234 K HN 0.831 nan 8.250 nan 0.000 0.435 235 S N 0.147 115.900 115.700 0.087 0.000 2.400 235 S HA -0.190 4.282 4.470 0.003 0.000 0.232 235 S C 1.162 175.803 174.600 0.069 0.000 1.025 235 S CA 1.823 60.066 58.200 0.073 0.000 0.993 235 S CB -0.433 62.801 63.200 0.057 0.000 0.808 235 S HN 0.779 nan 8.310 nan 0.000 0.478 236 D N 0.779 121.217 120.400 0.064 0.000 2.338 236 D HA 0.234 4.876 4.640 0.003 0.000 0.239 236 D C 1.345 177.685 176.300 0.066 0.000 1.095 236 D CA 0.602 54.635 54.000 0.055 0.000 0.888 236 D CB -0.776 40.047 40.800 0.038 0.000 0.899 236 D HN 0.643 nan 8.370 nan 0.000 0.525 237 G N -0.750 108.103 108.800 0.087 0.000 2.175 237 G HA2 -0.256 3.706 3.960 0.003 0.000 0.244 237 G HA3 -0.256 3.706 3.960 0.003 0.000 0.244 237 G C 0.385 175.355 174.900 0.118 0.000 0.982 237 G CA 0.213 45.377 45.100 0.107 0.000 0.641 237 G HN 0.459 nan 8.290 nan 0.000 0.527 238 T N 1.263 115.871 114.554 0.090 0.000 2.901 238 T HA 0.523 4.875 4.350 0.003 0.000 0.301 238 T C -0.086 174.693 174.700 0.131 0.000 1.012 238 T CA 0.901 63.028 62.100 0.044 0.000 1.135 238 T CB 0.649 69.532 68.868 0.025 0.000 0.936 238 T HN 0.853 nan 8.240 nan 0.000 0.539 239 Y N 1.049 121.354 120.300 0.010 0.000 2.576 239 Y HA 0.843 5.395 4.550 0.004 0.000 0.346 239 Y C -1.494 174.440 175.900 0.057 0.000 1.018 239 Y CA -1.964 56.103 58.100 -0.055 0.000 1.050 239 Y CB 1.478 39.593 38.460 -0.576 0.000 1.280 239 Y HN 0.749 nan 8.280 nan 0.000 0.474 240 W N 1.012 122.251 121.300 -0.102 0.000 3.363 240 W HA 0.633 5.296 4.660 0.006 0.000 0.306 240 W C -2.364 174.151 176.519 -0.008 0.000 1.253 240 W CA -1.079 56.127 57.345 -0.231 0.000 1.195 240 W CB 1.267 30.529 29.460 -0.331 0.000 1.366 240 W HN 0.926 nan 8.180 nan 0.000 0.551 241 T N 2.269 116.841 114.554 0.031 0.000 2.923 241 T HA 0.739 5.090 4.350 0.003 0.000 0.311 241 T C -1.617 173.042 174.700 -0.068 0.000 1.183 241 T CA -0.400 61.710 62.100 0.016 0.000 1.020 241 T CB 1.428 70.486 68.868 0.317 0.000 1.165 241 T HN 0.424 nan 8.240 nan 0.000 0.482 242 I N 4.358 124.826 120.570 -0.169 0.000 2.533 242 I HA 0.459 4.630 4.170 0.003 0.000 0.290 242 I C -0.720 175.160 176.117 -0.395 0.000 1.056 242 I CA -0.898 60.351 61.300 -0.084 0.000 1.057 242 I CB 1.990 40.102 38.000 0.186 0.000 1.240 242 I HN 0.609 nan 8.210 nan 0.000 0.423 243 H N 6.923 126.023 119.070 0.050 0.000 2.658 243 H HA 0.568 5.126 4.556 0.002 0.000 0.337 243 H C -0.957 174.373 175.328 0.003 0.000 1.009 243 H CA -0.495 55.594 56.048 0.069 0.000 1.231 243 H CB 2.536 32.344 29.762 0.076 0.000 1.508 243 H HN 0.365 nan 8.280 nan 0.000 0.517 244 I N 2.320 122.945 120.570 0.091 0.000 2.433 244 I HA 0.185 4.357 4.170 0.003 0.000 0.292 244 I C -0.000 176.163 176.117 0.078 0.000 1.001 244 I CA -0.451 60.823 61.300 -0.043 0.000 1.119 244 I CB 2.086 39.881 38.000 -0.342 0.000 1.289 244 I HN 0.400 nan 8.210 nan 0.000 0.438 245 T N 7.194 121.807 114.554 0.098 0.000 2.977 245 T HA 0.254 4.606 4.350 0.003 0.000 0.346 245 T C -1.743 173.009 174.700 0.086 0.000 1.140 245 T CA -1.062 61.127 62.100 0.148 0.000 1.040 245 T CB 1.277 70.311 68.868 0.276 0.000 1.046 245 T HN 0.468 nan 8.240 nan 0.000 0.494 246 P HA 0.018 nan 4.420 nan 0.000 0.225 246 P C 0.078 177.393 177.300 0.025 0.000 1.156 246 P CA 0.312 63.450 63.100 0.063 0.000 0.787 246 P CB 0.328 32.091 31.700 0.106 0.000 0.802 247 E N 2.501 122.606 120.200 -0.158 0.000 2.652 247 E HA -0.056 4.296 4.350 0.003 0.000 0.255 247 E C -1.133 175.262 176.600 -0.341 0.000 0.952 247 E CA -0.683 55.538 56.400 -0.299 0.000 0.947 247 E CB -0.045 29.204 29.700 -0.752 0.000 0.912 247 E HN 0.287 nan 8.360 nan 0.000 0.489 248 P HA -0.235 nan 4.420 nan 0.000 0.216 248 P C 0.479 177.721 177.300 -0.096 0.000 1.150 248 P CA 1.297 64.358 63.100 -0.066 0.000 0.843 248 P CB 0.375 32.070 31.700 -0.008 0.000 0.787 249 E N -0.438 119.655 120.200 -0.179 0.000 2.338 249 E HA -0.101 4.251 4.350 0.003 0.000 0.197 249 E C 0.793 177.475 176.600 0.136 0.000 1.007 249 E CA 0.821 57.215 56.400 -0.009 0.000 0.849 249 E CB -0.390 29.378 29.700 0.114 0.000 0.774 249 E HN 0.580 nan 8.360 nan 0.000 0.506 250 F N -1.364 118.647 119.950 0.101 0.000 2.453 250 F HA 0.257 4.785 4.527 0.002 0.000 0.382 250 F C -0.180 175.700 175.800 0.135 0.000 1.495 250 F CA -1.217 56.844 58.000 0.102 0.000 1.071 250 F CB -0.624 38.419 39.000 0.073 0.000 1.577 250 F HN -0.246 nan 8.300 nan 0.000 0.508 251 S N 0.635 116.388 115.700 0.088 0.000 2.552 251 S HA 0.419 4.891 4.470 0.003 0.000 0.289 251 S C -0.956 173.805 174.600 0.269 0.000 1.304 251 S CA 0.081 58.357 58.200 0.127 0.000 1.063 251 S CB 1.092 64.343 63.200 0.084 0.000 0.848 251 S HN 0.588 nan 8.310 nan 0.000 0.499 252 Y N 1.462 121.808 120.300 0.077 0.000 2.482 252 Y HA 0.537 5.088 4.550 0.002 0.000 0.334 252 Y C -1.587 174.296 175.900 -0.029 0.000 1.091 252 Y CA -0.904 57.230 58.100 0.056 0.000 1.027 252 Y CB 1.584 40.109 38.460 0.109 0.000 1.306 252 Y HN 0.701 nan 8.280 nan 0.000 0.446 253 V N 4.819 124.362 119.914 -0.618 0.000 2.686 253 V HA 0.600 4.722 4.120 0.003 0.000 0.306 253 V C -0.974 174.715 176.094 -0.674 0.000 1.065 253 V CA -0.629 61.315 62.300 -0.593 0.000 0.894 253 V CB 1.948 33.274 31.823 -0.828 0.000 1.004 253 V HN 0.797 nan 8.190 nan 0.000 0.424 254 S N 4.309 119.811 115.700 -0.329 0.000 2.482 254 S HA 0.855 5.326 4.470 0.003 0.000 0.303 254 S C -1.122 173.494 174.600 0.027 0.000 1.091 254 S CA -0.583 57.543 58.200 -0.123 0.000 1.057 254 S CB 1.863 65.136 63.200 0.122 0.000 1.031 254 S HN 0.705 nan 8.310 nan 0.000 0.485 255 F N 1.526 121.425 119.950 -0.085 0.000 2.547 255 F HA 0.695 5.225 4.527 0.004 0.000 0.316 255 F C -0.617 175.204 175.800 0.034 0.000 1.121 255 F CA -0.410 57.594 58.000 0.006 0.000 0.911 255 F CB 1.606 40.594 39.000 -0.021 0.000 1.179 255 F HN 0.890 nan 8.300 nan 0.000 0.443 256 E N 4.096 124.039 120.200 -0.429 0.000 2.331 256 E HA 0.536 4.888 4.350 0.003 0.000 0.275 256 E C -1.820 174.515 176.600 -0.440 0.000 0.895 256 E CA -0.568 55.686 56.400 -0.244 0.000 0.753 256 E CB 2.416 32.113 29.700 -0.006 0.000 1.216 256 E HN 0.737 nan 8.360 nan 0.000 0.434 257 T N 1.340 115.675 114.554 -0.364 0.000 2.840 257 T HA 0.243 4.595 4.350 0.003 0.000 0.317 257 T C -0.961 173.408 174.700 -0.551 0.000 1.401 257 T CA -0.576 61.205 62.100 -0.533 0.000 1.028 257 T CB 0.875 69.553 68.868 -0.316 0.000 1.317 257 T HN 0.597 nan 8.240 nan 0.000 0.495 258 N N 2.742 120.973 118.700 -0.781 0.000 2.234 258 N HA 0.148 4.890 4.740 0.003 0.000 0.227 258 N C 0.166 175.555 175.510 -0.201 0.000 1.151 258 N CA -0.421 52.371 53.050 -0.428 0.000 0.865 258 N CB -0.294 37.947 38.487 -0.410 0.000 1.066 258 N HN 0.443 nan 8.380 nan 0.000 0.515 259 L N 1.805 122.931 121.223 -0.163 0.000 2.601 259 L HA 0.081 4.423 4.340 0.003 0.000 0.277 259 L C -0.168 176.735 176.870 0.055 0.000 1.219 259 L CA 0.347 55.156 54.840 -0.052 0.000 0.915 259 L CB 0.185 42.213 42.059 -0.052 0.000 1.160 259 L HN 0.064 nan 8.230 nan 0.000 0.494 260 S N 5.401 121.097 115.700 -0.008 0.000 2.505 260 S HA 0.426 4.898 4.470 0.003 0.000 0.276 260 S C -0.341 174.178 174.600 -0.135 0.000 1.274 260 S CA -0.600 57.585 58.200 -0.024 0.000 1.053 260 S CB 0.483 63.662 63.200 -0.036 0.000 0.919 260 S HN 0.613 nan 8.310 nan 0.000 0.490 261 Q N 0.946 120.574 119.800 -0.288 0.000 2.379 261 Q HA 0.262 4.603 4.340 0.003 0.000 0.278 261 Q C 0.682 176.416 176.000 -0.444 0.000 1.068 261 Q CA -0.520 54.985 55.803 -0.497 0.000 0.816 261 Q CB 1.638 29.794 28.738 -0.969 0.000 1.387 261 Q HN 0.605 nan 8.270 nan 0.000 0.413 262 T N -0.106 114.263 114.554 -0.307 0.000 2.904 262 T HA -0.016 4.336 4.350 0.003 0.000 0.267 262 T C 0.428 174.988 174.700 -0.233 0.000 1.059 262 T CA 1.389 63.364 62.100 -0.209 0.000 1.137 262 T CB 0.217 68.999 68.868 -0.144 0.000 0.879 262 T HN 0.406 nan 8.240 nan 0.000 0.467 263 S N -1.321 114.178 115.700 -0.334 0.000 2.543 263 S HA 0.446 4.918 4.470 0.003 0.000 0.271 263 S C -0.806 173.555 174.600 -0.399 0.000 1.148 263 S CA -0.750 57.289 58.200 -0.268 0.000 0.914 263 S CB 0.803 63.920 63.200 -0.138 0.000 1.096 263 S HN 0.266 nan 8.310 nan 0.000 0.471 264 Y N 2.058 122.312 120.300 -0.077 0.000 2.490 264 Y HA 0.109 4.661 4.550 0.003 0.000 0.281 264 Y C 1.597 177.434 175.900 -0.105 0.000 1.174 264 Y CA -0.052 57.993 58.100 -0.091 0.000 1.295 264 Y CB 0.078 38.487 38.460 -0.084 0.000 1.062 264 Y HN 0.597 nan 8.280 nan 0.000 0.522 265 D N 0.562 120.959 120.400 -0.006 0.000 2.116 265 D HA -0.223 4.419 4.640 0.003 0.000 0.193 265 D C 1.533 177.782 176.300 -0.084 0.000 0.998 265 D CA 1.775 55.751 54.000 -0.041 0.000 0.836 265 D CB -0.291 40.483 40.800 -0.042 0.000 0.951 265 D HN 0.366 nan 8.370 nan 0.000 0.449 266 D N -0.817 119.524 120.400 -0.099 0.000 2.117 266 D HA -0.101 4.541 4.640 0.003 0.000 0.197 266 D C 1.913 178.130 176.300 -0.139 0.000 0.987 266 D CA 0.342 54.273 54.000 -0.116 0.000 0.829 266 D CB -0.013 40.715 40.800 -0.119 0.000 0.961 266 D HN 0.002 nan 8.370 nan 0.000 0.460 267 L N 0.409 121.554 121.223 -0.129 0.000 2.056 267 L HA -0.041 4.301 4.340 0.003 0.000 0.207 267 L C 1.868 178.593 176.870 -0.242 0.000 1.078 267 L CA 1.416 56.158 54.840 -0.163 0.000 0.749 267 L CB -0.427 41.590 42.059 -0.070 0.000 0.901 267 L HN 0.146 nan 8.230 nan 0.000 0.433 268 I N -0.709 119.744 120.570 -0.195 0.000 2.208 268 I HA -0.340 3.832 4.170 0.003 0.000 0.245 268 I C 2.635 178.550 176.117 -0.338 0.000 1.097 268 I CA 1.363 62.493 61.300 -0.283 0.000 1.363 268 I CB -0.377 37.505 38.000 -0.197 0.000 1.051 268 I HN 0.262 nan 8.210 nan 0.000 0.413 269 R N 0.753 121.103 120.500 -0.251 0.000 2.083 269 R HA -0.157 4.185 4.340 0.003 0.000 0.237 269 R C 2.377 178.538 176.300 -0.232 0.000 1.137 269 R CA 1.232 57.195 56.100 -0.229 0.000 0.951 269 R CB -0.324 29.883 30.300 -0.155 0.000 0.851 269 R HN 0.318 nan 8.270 nan 0.000 0.434 270 K N 0.422 120.687 120.400 -0.225 0.000 2.044 270 K HA -0.146 4.175 4.320 0.003 0.000 0.210 270 K C 2.160 178.599 176.600 -0.268 0.000 1.049 270 K CA 1.527 57.681 56.287 -0.222 0.000 0.927 270 K CB -0.333 32.038 32.500 -0.216 0.000 0.713 270 K HN 0.062 nan 8.250 nan 0.000 0.443 271 V N 1.157 120.862 119.914 -0.349 0.000 2.295 271 V HA -0.201 3.921 4.120 0.003 0.000 0.246 271 V C 2.424 178.372 176.094 -0.243 0.000 1.049 271 V CA 1.435 63.523 62.300 -0.353 0.000 1.024 271 V CB -0.332 31.124 31.823 -0.613 0.000 0.648 271 V HN 0.047 nan 8.190 nan 0.000 0.447 272 V N -0.177 119.520 119.914 -0.362 0.000 2.515 272 V HA -0.199 3.923 4.120 0.003 0.000 0.250 272 V C 2.604 178.588 176.094 -0.182 0.000 1.058 272 V CA 1.905 63.985 62.300 -0.368 0.000 1.064 272 V CB -0.539 30.924 31.823 -0.600 0.000 0.675 272 V HN 0.575 nan 8.190 nan 0.000 0.461 273 E N 0.301 120.393 120.200 -0.180 0.000 2.106 273 E HA -0.153 4.199 4.350 0.003 0.000 0.192 273 E C 2.207 178.712 176.600 -0.158 0.000 0.984 273 E CA 1.263 57.584 56.400 -0.131 0.000 0.806 273 E CB -0.017 29.604 29.700 -0.132 0.000 0.750 273 E HN 0.441 nan 8.360 nan 0.000 0.458 274 V N 0.143 119.903 119.914 -0.256 0.000 2.307 274 V HA -0.203 3.919 4.120 0.003 0.000 0.245 274 V C 2.088 177.902 176.094 -0.467 0.000 1.045 274 V CA 1.693 63.740 62.300 -0.422 0.000 1.024 274 V CB -0.542 30.882 31.823 -0.666 0.000 0.651 274 V HN 0.195 nan 8.190 nan 0.000 0.449 275 F N -0.530 119.378 119.950 -0.071 0.000 2.619 275 F HA 0.227 4.755 4.527 0.003 0.000 0.293 275 F C 1.194 176.984 175.800 -0.016 0.000 1.119 275 F CA -0.055 57.920 58.000 -0.042 0.000 1.445 275 F CB -0.096 38.842 39.000 -0.103 0.000 1.119 275 F HN -0.026 nan 8.300 nan 0.000 0.573 276 K N 0.764 121.229 120.400 0.109 0.000 3.653 276 K HA -0.172 4.150 4.320 0.003 0.000 0.275 276 K C -2.721 173.978 176.600 0.165 0.000 0.962 276 K CA -0.141 56.216 56.287 0.117 0.000 0.773 276 K CB -1.687 30.863 32.500 0.082 0.000 1.463 276 K HN 0.195 nan 8.250 nan 0.000 0.450 277 P HA 0.022 nan 4.420 nan 0.000 0.276 277 P C 0.809 178.322 177.300 0.355 0.000 1.244 277 P CA 0.053 63.286 63.100 0.222 0.000 0.801 277 P CB 1.225 33.016 31.700 0.151 0.000 1.006 278 G N 1.610 110.578 108.800 0.281 0.000 2.453 278 G HA2 0.006 3.968 3.960 0.003 0.000 0.215 278 G HA3 0.006 3.968 3.960 0.003 0.000 0.215 278 G C 0.371 175.497 174.900 0.377 0.000 1.147 278 G CA 0.303 45.558 45.100 0.258 0.000 0.802 278 G HN 0.675 nan 8.290 nan 0.000 0.535 279 K N -1.210 119.414 120.400 0.373 0.000 2.556 279 K HA 0.642 4.964 4.320 0.003 0.000 0.274 279 K C -1.487 175.320 176.600 0.344 0.000 0.966 279 K CA -1.124 55.365 56.287 0.338 0.000 0.865 279 K CB 2.053 34.671 32.500 0.196 0.000 1.444 279 K HN 0.286 nan 8.250 nan 0.000 0.433 280 F N -1.478 118.505 119.950 0.055 0.000 2.744 280 F HA 0.632 5.161 4.527 0.003 0.000 0.311 280 F C -1.733 174.046 175.800 -0.036 0.000 1.144 280 F CA -1.113 56.868 58.000 -0.032 0.000 0.938 280 F CB 0.983 39.896 39.000 -0.146 0.000 1.292 280 F HN 0.424 nan 8.300 nan 0.000 0.444 281 V N -0.476 119.457 119.914 0.032 0.000 2.960 281 V HA 0.991 5.113 4.120 0.003 0.000 0.315 281 V C -0.684 175.347 176.094 -0.106 0.000 1.087 281 V CA -0.248 61.918 62.300 -0.224 0.000 0.982 281 V CB 1.409 33.077 31.823 -0.259 0.000 1.039 281 V HN 1.355 nan 8.190 nan 0.000 0.437 282 T N -0.221 114.151 114.554 -0.303 0.000 2.876 282 T HA 0.813 5.165 4.350 0.003 0.000 0.289 282 T C -0.302 174.171 174.700 -0.379 0.000 1.014 282 T CA -0.057 61.919 62.100 -0.207 0.000 0.986 282 T CB 1.516 70.351 68.868 -0.055 0.000 1.021 282 T HN 1.527 nan 8.240 nan 0.000 0.458 283 T N 0.942 115.273 114.554 -0.372 0.000 2.861 283 T HA 0.706 5.058 4.350 0.003 0.000 0.287 283 T C -1.054 173.450 174.700 -0.326 0.000 1.003 283 T CA -0.908 60.892 62.100 -0.499 0.000 0.977 283 T CB 1.562 69.780 68.868 -1.084 0.000 0.996 283 T HN 0.762 nan 8.240 nan 0.000 0.448 284 L N 3.297 124.390 121.223 -0.217 0.000 2.410 284 L HA 0.862 5.204 4.340 0.003 0.000 0.270 284 L C -1.774 175.057 176.870 -0.064 0.000 0.983 284 L CA -1.081 53.649 54.840 -0.183 0.000 0.822 284 L CB 1.768 43.711 42.059 -0.194 0.000 1.285 284 L HN 0.837 nan 8.230 nan 0.000 0.409 285 F N 5.805 125.591 119.950 -0.273 0.000 2.520 285 F HA 0.871 5.400 4.527 0.003 0.000 0.322 285 F C -1.427 174.168 175.800 -0.341 0.000 1.103 285 F CA -0.621 57.121 58.000 -0.431 0.000 0.926 285 F CB 1.858 40.572 39.000 -0.477 0.000 1.154 285 F HN 0.244 nan 8.300 nan 0.000 0.453 286 V N 5.952 125.057 119.914 -1.350 0.000 2.711 286 V HA 0.321 4.443 4.120 0.003 0.000 0.304 286 V C -0.901 174.548 176.094 -1.074 0.000 1.097 286 V CA -0.918 60.793 62.300 -0.981 0.000 0.906 286 V CB 1.734 33.306 31.823 -0.419 0.000 1.015 286 V HN 0.906 nan 8.190 nan 0.000 0.427 301 K N 1.040 121.463 120.400 0.037 0.000 2.218 301 K HA 0.341 4.663 4.320 0.003 0.000 0.222 301 K C -0.197 176.385 176.600 -0.029 0.000 1.030 301 K CA 0.439 56.744 56.287 0.030 0.000 0.946 301 K CB 0.492 32.994 32.500 0.004 0.000 1.000 301 K HN 0.629 nan 8.250 nan 0.000 0.461 302 I N 2.542 123.053 120.570 -0.098 0.000 8.182 302 I HA -0.228 3.944 4.170 0.003 0.000 0.126 302 I C -1.119 175.067 176.117 0.114 0.000 1.835 302 I CA 0.629 61.872 61.300 -0.095 0.000 2.072 302 I CB -2.403 35.336 38.000 -0.435 0.000 3.753 302 I HN 0.446 nan 8.210 nan 0.000 0.180 303 E N 4.866 125.136 120.200 0.117 0.000 2.373 303 E HA 0.464 4.816 4.350 0.003 0.000 0.267 303 E C 1.343 178.026 176.600 0.138 0.000 1.032 303 E CA -0.037 56.428 56.400 0.108 0.000 0.889 303 E CB 0.574 30.302 29.700 0.048 0.000 0.984 303 E HN 1.006 nan 8.360 nan 0.000 0.425 304 G N 1.746 110.575 108.800 0.048 0.000 2.162 304 G HA2 -0.308 3.654 3.960 0.003 0.000 0.260 304 G HA3 -0.308 3.654 3.960 0.003 0.000 0.260 304 G C -0.290 174.482 174.900 -0.214 0.000 0.976 304 G CA 0.007 45.055 45.100 -0.087 0.000 0.655 304 G HN 0.425 nan 8.290 nan 0.000 0.533 305 F N 0.057 120.038 119.950 0.053 0.000 2.522 305 F HA 0.652 5.181 4.527 0.003 0.000 0.324 305 F C 0.406 176.297 175.800 0.152 0.000 1.077 305 F CA -0.861 57.200 58.000 0.102 0.000 0.944 305 F CB 1.935 40.983 39.000 0.080 0.000 1.175 305 F HN 0.013 nan 8.300 nan 0.000 0.468 306 K N 3.072 123.685 120.400 0.355 0.000 2.206 306 K HA 0.419 4.740 4.320 0.003 0.000 0.264 306 K C -0.598 176.112 176.600 0.184 0.000 0.967 306 K CA -0.793 55.621 56.287 0.211 0.000 0.844 306 K CB 1.257 33.817 32.500 0.100 0.000 1.099 306 K HN 0.705 nan 8.250 nan 0.000 0.441 307 R N 5.978 126.494 120.500 0.028 0.000 2.210 307 R HA 0.129 4.471 4.340 0.003 0.000 0.338 307 R C 0.577 176.718 176.300 -0.266 0.000 1.062 307 R CA -0.130 55.741 56.100 -0.382 0.000 0.902 307 R CB 0.297 30.364 30.300 -0.388 0.000 1.050 307 R HN 0.812 nan 8.270 nan 0.000 0.461 308 L N 2.419 123.465 121.223 -0.296 0.000 2.068 308 L HA 0.108 4.450 4.340 0.003 0.000 0.204 308 L C 0.316 177.101 176.870 -0.143 0.000 1.076 308 L CA 1.184 55.929 54.840 -0.159 0.000 0.753 308 L CB -0.040 41.950 42.059 -0.115 0.000 0.910 308 L HN 0.634 nan 8.230 nan 0.000 0.439 309 D N -2.656 117.626 120.400 -0.196 0.000 2.661 309 D HA 0.406 5.048 4.640 0.003 0.000 0.228 309 D C -1.731 174.486 176.300 -0.138 0.000 1.183 309 D CA -0.286 53.659 54.000 -0.092 0.000 0.844 309 D CB 2.843 43.670 40.800 0.045 0.000 1.555 309 D HN -0.071 nan 8.370 nan 0.000 0.453 310 C N 2.432 121.707 119.300 -0.041 0.000 2.607 310 C HA 0.624 5.086 4.460 0.003 0.000 0.350 310 C C -1.608 173.423 174.990 0.068 0.000 1.101 310 C CA -0.268 58.733 59.018 -0.029 0.000 1.282 310 C CB 0.572 28.257 27.740 -0.091 0.000 1.825 310 C HN 0.668 nan 8.230 nan 0.000 0.460 311 Q N 2.932 122.825 119.800 0.155 0.000 2.356 311 Q HA 0.710 5.051 4.340 0.003 0.000 0.270 311 Q C -1.074 175.011 176.000 0.142 0.000 1.058 311 Q CA -0.107 55.780 55.803 0.140 0.000 0.802 311 Q CB 2.167 30.991 28.738 0.142 0.000 1.303 311 Q HN 0.786 nan 8.270 nan 0.000 0.444 312 S N 1.136 116.905 115.700 0.115 0.000 2.536 312 S HA 0.943 5.414 4.470 0.003 0.000 0.287 312 S C -1.723 172.959 174.600 0.136 0.000 1.101 312 S CA -0.181 58.093 58.200 0.123 0.000 0.950 312 S CB 1.527 64.777 63.200 0.082 0.000 1.056 312 S HN 0.700 nan 8.310 nan 0.000 0.481 313 A N 3.635 126.565 122.820 0.184 0.000 2.566 313 A HA 0.778 5.099 4.320 0.003 0.000 0.292 313 A C -0.393 177.331 177.584 0.232 0.000 1.112 313 A CA -0.642 51.509 52.037 0.190 0.000 0.707 313 A CB 1.364 20.464 19.000 0.167 0.000 1.302 313 A HN 0.834 nan 8.150 nan 0.000 0.409 314 M N 0.751 120.474 119.600 0.205 0.000 2.347 314 M HA 0.213 4.695 4.480 0.003 0.000 0.324 314 M C 0.861 177.333 176.300 0.287 0.000 1.028 314 M CA 0.039 55.464 55.300 0.209 0.000 0.988 314 M CB 0.107 32.773 32.600 0.109 0.000 1.528 314 M HN 0.941 nan 8.290 nan 0.000 0.550 315 F N 2.125 122.175 119.950 0.167 0.000 1.942 315 F HA -0.610 3.920 4.527 0.004 0.000 0.208 315 F C 1.185 177.051 175.800 0.110 0.000 1.228 315 F CA 2.891 60.992 58.000 0.168 0.000 1.995 315 F CB -0.661 38.572 39.000 0.388 0.000 0.551 315 F HN 0.404 nan 8.300 nan 0.000 0.280 316 N N -2.070 116.491 118.700 -0.232 0.000 2.951 316 N HA 0.055 4.797 4.740 0.003 0.000 0.319 316 N C 0.120 175.572 175.510 -0.095 0.000 0.803 316 N CA 0.253 53.087 53.050 -0.360 0.000 1.448 316 N CB -0.012 38.111 38.487 -0.608 0.000 1.136 316 N HN 0.462 nan 8.380 nan 0.000 1.433 317 D N -0.822 119.536 120.400 -0.069 0.000 2.503 317 D HA 0.078 4.720 4.640 0.003 0.000 0.218 317 D C -0.717 175.718 176.300 0.224 0.000 1.183 317 D CA -0.129 53.891 54.000 0.033 0.000 0.827 317 D CB 0.067 40.882 40.800 0.025 0.000 1.034 317 D HN 0.211 nan 8.370 nan 0.000 0.510 318 Y N 1.007 121.493 120.300 0.310 0.000 2.361 318 Y HA 0.462 5.014 4.550 0.003 0.000 0.332 318 Y C 0.569 176.477 175.900 0.014 0.000 1.101 318 Y CA -1.656 56.574 58.100 0.216 0.000 1.137 318 Y CB 1.004 39.828 38.460 0.606 0.000 1.207 318 Y HN -0.182 nan 8.280 nan 0.000 0.463 319 N N 2.496 121.093 118.700 -0.173 0.000 2.346 319 N HA 0.455 5.196 4.740 0.003 0.000 0.289 319 N C -1.905 173.387 175.510 -0.363 0.000 1.027 319 N CA -0.391 52.574 53.050 -0.142 0.000 0.864 319 N CB 1.512 39.915 38.487 -0.139 0.000 1.370 319 N HN 0.356 nan 8.380 nan 0.000 0.481 320 F N 1.137 121.169 119.950 0.137 0.000 2.540 320 F HA 0.503 5.031 4.527 0.002 0.000 0.317 320 F C -0.025 175.819 175.800 0.074 0.000 1.104 320 F CA -0.800 57.282 58.000 0.137 0.000 0.913 320 F CB 1.892 41.032 39.000 0.234 0.000 1.170 320 F HN -0.027 nan 8.300 nan 0.000 0.450 321 V N 3.786 123.818 119.914 0.197 0.000 2.577 321 V HA 0.391 4.513 4.120 0.003 0.000 0.303 321 V C -1.278 174.861 176.094 0.074 0.000 1.042 321 V CA -0.926 61.442 62.300 0.113 0.000 0.872 321 V CB 1.997 33.840 31.823 0.033 0.000 0.998 321 V HN 0.594 nan 8.190 nan 0.000 0.423 322 F N 3.675 123.585 119.950 -0.068 0.000 2.482 322 F HA 0.815 5.343 4.527 0.003 0.000 0.331 322 F C -0.043 175.673 175.800 -0.140 0.000 1.115 322 F CA 0.118 58.031 58.000 -0.146 0.000 0.955 322 F CB 2.063 41.000 39.000 -0.105 0.000 1.136 322 F HN 0.491 nan 8.300 nan 0.000 0.452 323 T N 3.693 117.711 114.554 -0.894 0.000 2.916 323 T HA 0.422 4.773 4.350 0.003 0.000 0.298 323 T C -1.228 172.821 174.700 -1.085 0.000 1.031 323 T CA -0.822 60.808 62.100 -0.784 0.000 0.993 323 T CB 1.589 70.188 68.868 -0.448 0.000 1.045 323 T HN 0.562 nan 8.240 nan 0.000 0.454 324 S N 1.905 117.047 115.700 -0.931 0.000 2.473 324 S HA 0.845 5.316 4.470 0.003 0.000 0.307 324 S C -1.451 172.659 174.600 -0.817 0.000 1.094 324 S CA -0.605 57.176 58.200 -0.697 0.000 1.070 324 S CB 0.189 63.207 63.200 -0.303 0.000 1.019 324 S HN 0.480 nan 8.310 nan 0.000 0.480 325 F N 1.819 121.402 119.950 -0.613 0.000 2.603 325 F HA 0.849 5.377 4.527 0.003 0.000 0.317 325 F C 0.252 175.906 175.800 -0.244 0.000 1.066 325 F CA -0.663 57.019 58.000 -0.530 0.000 0.941 325 F CB 2.326 40.669 39.000 -1.094 0.000 1.291 325 F HN 0.743 nan 8.300 nan 0.000 0.472 326 A N 1.695 124.690 122.820 0.292 0.000 2.547 326 A HA 0.570 4.892 4.320 0.003 0.000 0.297 326 A C -1.162 176.622 177.584 0.334 0.000 1.056 326 A CA -1.053 51.169 52.037 0.308 0.000 0.688 326 A CB 1.392 20.473 19.000 0.136 0.000 1.282 326 A HN 0.687 nan 8.150 nan 0.000 0.400 327 K N 1.201 121.678 120.400 0.129 0.000 2.440 327 K HA 0.302 4.624 4.320 0.003 0.000 0.270 327 K C -0.478 176.031 176.600 -0.152 0.000 0.980 327 K CA 0.519 56.610 56.287 -0.327 0.000 0.953 327 K CB 0.076 32.391 32.500 -0.310 0.000 0.925 327 K HN 0.680 nan 8.250 nan 0.000 0.497 328 K N 0.000 120.274 120.400 -0.210 0.000 2.780 328 K HA 0.000 4.322 4.320 0.003 0.000 0.191 328 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 328 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543