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 2p0v_1_A DATA FIRST_RESID 39 DATA SEQUENCE YQTNRPEASK RLFVSQEVER QIDHIKQLLT NAKLAWXFEN CFPNTLDTTV DATA SEQUENCE HFDGKEDTFV YTGDIHAXWL RDSGAQVWPY VQLANKDPEL KKXLAGVINR DATA SEQUENCE QFKCINIDPY ANAFNXNSEG GEWXSDLTDX KPELHERKWE IDSLCYPIRL DATA SEQUENCE AYHYWKTTGD ASVFSDEWLQ AIANVLKTFK EQQRKDDAKG PYRFQRKTER DATA SEQUENCE ALDTXTNDGW GNPVKPVGLI ASAFRPSDDA TTFQFLVPSN FFAVTSLRKA DATA SEQUENCE AEILNTVNRK PALAKECTAL ADEVEKALKK YAVCNHPKYG KIYAFEVDGF DATA SEQUENCE GNQLLXDDAN VPSLIALPYL GDVKVTDPIY QNTRKFVWSE DNPYFFKGSA DATA SEQUENCE GEGIGGPHIG YDXIWPXSIX XKAFTSQNDA EIKTCIKXLX DTDAGTGFXH DATA SEQUENCE ESFNKNDPKN FTRAWFAWQN TLFGELILKL VNEGKVDLLN SIQ 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 39 Y HA 0.000 nan 4.550 nan 0.000 0.201 39 Y C 0.000 175.774 175.900 -0.210 0.000 1.272 39 Y CA 0.000 57.892 58.100 -0.346 0.000 1.940 39 Y CB 0.000 38.225 38.460 -0.391 0.000 1.050 40 Q N 2.000 121.831 119.800 0.051 0.000 2.312 40 Q HA 0.506 4.851 4.340 0.007 0.000 0.263 40 Q C -0.305 175.883 176.000 0.314 0.000 0.995 40 Q CA -1.043 54.841 55.803 0.136 0.000 0.853 40 Q CB 2.505 31.307 28.738 0.106 0.000 1.300 40 Q HN 0.448 nan 8.270 nan 0.000 0.448 41 T N 1.019 115.765 114.554 0.319 0.000 2.906 41 T HA -0.001 4.353 4.350 0.007 0.000 0.320 41 T C 0.398 175.268 174.700 0.283 0.000 1.088 41 T CA 0.344 62.654 62.100 0.349 0.000 1.120 41 T CB 0.038 69.019 68.868 0.189 0.000 1.000 41 T HN 0.802 nan 8.240 nan 0.000 0.550 42 N N 1.776 120.569 118.700 0.156 0.000 2.236 42 N HA 0.117 4.861 4.740 0.007 0.000 0.196 42 N C 0.167 175.792 175.510 0.192 0.000 1.114 42 N CA -0.340 52.808 53.050 0.162 0.000 0.859 42 N CB 0.395 38.906 38.487 0.040 0.000 0.982 42 N HN 0.436 nan 8.380 nan 0.000 0.493 43 R N 1.865 122.443 120.500 0.131 0.000 2.679 43 R HA 0.036 4.381 4.340 0.007 0.000 0.268 43 R C -1.215 175.143 176.300 0.097 0.000 1.044 43 R CA -1.039 55.139 56.100 0.130 0.000 1.105 43 R CB 0.139 30.500 30.300 0.101 0.000 0.989 43 R HN 0.113 nan 8.270 nan 0.000 0.447 44 P HA -0.216 nan 4.420 nan 0.000 0.201 44 P C -0.357 176.966 177.300 0.037 0.000 1.046 44 P CA 1.339 64.454 63.100 0.025 0.000 0.942 44 P CB 0.260 31.959 31.700 -0.002 0.000 0.733 45 E N -3.646 116.575 120.200 0.035 0.000 2.745 45 E HA 0.355 4.709 4.350 0.007 0.000 0.306 45 E C 0.413 177.031 176.600 0.029 0.000 1.090 45 E CA 0.055 56.476 56.400 0.035 0.000 0.893 45 E CB 0.626 30.343 29.700 0.028 0.000 1.205 45 E HN 0.069 nan 8.360 nan 0.000 0.438 46 A N 2.387 125.224 122.820 0.028 0.000 1.985 46 A HA -0.296 4.028 4.320 0.007 0.000 0.223 46 A C 1.881 179.471 177.584 0.010 0.000 1.189 46 A CA 2.969 55.017 52.037 0.018 0.000 0.658 46 A CB -0.841 18.169 19.000 0.017 0.000 0.820 46 A HN 0.757 nan 8.150 nan 0.000 0.464 47 S N -1.856 113.852 115.700 0.013 0.000 2.470 47 S HA 0.079 4.554 4.470 0.007 0.000 0.225 47 S C 1.538 176.146 174.600 0.013 0.000 1.006 47 S CA 0.792 58.998 58.200 0.010 0.000 0.934 47 S CB 0.065 63.271 63.200 0.011 0.000 0.778 47 S HN 0.472 nan 8.310 nan 0.000 0.517 48 K N 1.098 121.508 120.400 0.016 0.000 2.367 48 K HA 0.240 4.565 4.320 0.007 0.000 0.194 48 K C 0.115 176.729 176.600 0.023 0.000 1.027 48 K CA -0.026 56.271 56.287 0.017 0.000 1.075 48 K CB 0.185 32.691 32.500 0.010 0.000 0.845 48 K HN 0.419 nan 8.250 nan 0.000 0.529 49 R N 1.497 122.012 120.500 0.025 0.000 2.401 49 R HA 0.131 4.476 4.340 0.007 0.000 0.299 49 R C 1.481 177.806 176.300 0.042 0.000 1.064 49 R CA -0.156 55.967 56.100 0.038 0.000 1.000 49 R CB 0.444 30.763 30.300 0.032 0.000 0.973 49 R HN -0.001 nan 8.270 nan 0.000 0.438 50 L N 2.372 123.635 121.223 0.067 0.000 2.046 50 L HA -0.054 4.290 4.340 0.007 0.000 0.208 50 L C 0.681 177.638 176.870 0.146 0.000 1.077 50 L CA 1.289 56.165 54.840 0.060 0.000 0.747 50 L CB -0.107 41.959 42.059 0.012 0.000 0.896 50 L HN 0.472 nan 8.230 nan 0.000 0.432 51 F N -0.594 119.356 119.950 -0.001 0.000 2.569 51 F HA 0.558 5.089 4.527 0.006 0.000 0.312 51 F C -0.826 174.960 175.800 -0.024 0.000 1.109 51 F CA -0.917 57.083 58.000 -0.000 0.000 0.919 51 F CB 1.612 40.606 39.000 -0.010 0.000 1.211 51 F HN -0.485 nan 8.300 nan 0.000 0.446 52 V N 4.209 123.702 119.914 -0.702 0.000 2.495 52 V HA 0.556 4.681 4.120 0.007 0.000 0.298 52 V C -0.718 175.031 176.094 -0.576 0.000 1.031 52 V CA -0.658 61.379 62.300 -0.439 0.000 0.871 52 V CB 1.677 33.339 31.823 -0.267 0.000 0.988 52 V HN 0.757 nan 8.190 nan 0.000 0.432 53 S N 3.342 118.903 115.700 -0.232 0.000 2.659 53 S HA 0.328 4.802 4.470 0.007 0.000 0.312 53 S C 0.596 175.168 174.600 -0.046 0.000 1.114 53 S CA -0.647 57.486 58.200 -0.112 0.000 1.063 53 S CB 1.597 64.800 63.200 0.005 0.000 0.996 53 S HN 0.672 nan 8.310 nan 0.000 0.478 54 Q N 2.594 122.369 119.800 -0.041 0.000 2.124 54 Q HA -0.105 4.239 4.340 0.007 0.000 0.202 54 Q C 1.663 177.683 176.000 0.032 0.000 0.977 54 Q CA 1.550 57.350 55.803 -0.005 0.000 0.850 54 Q CB -0.356 28.375 28.738 -0.011 0.000 0.901 54 Q HN 0.859 nan 8.270 nan 0.000 0.429 55 E N 0.401 120.625 120.200 0.039 0.000 2.077 55 E HA -0.110 4.245 4.350 0.007 0.000 0.193 55 E C 1.978 178.654 176.600 0.126 0.000 0.989 55 E CA 0.898 57.340 56.400 0.070 0.000 0.800 55 E CB -0.179 29.562 29.700 0.067 0.000 0.746 55 E HN 0.107 nan 8.360 nan 0.000 0.452 56 V N 1.335 121.330 119.914 0.134 0.000 2.343 56 V HA -0.223 3.901 4.120 0.007 0.000 0.247 56 V C 2.241 178.485 176.094 0.250 0.000 1.051 56 V CA 2.082 64.529 62.300 0.245 0.000 1.036 56 V CB -0.548 31.334 31.823 0.100 0.000 0.654 56 V HN 0.261 nan 8.190 nan 0.000 0.451 57 E N 0.239 120.527 120.200 0.147 0.000 2.110 57 E HA -0.189 4.166 4.350 0.007 0.000 0.193 57 E C 2.372 179.052 176.600 0.134 0.000 0.988 57 E CA 1.136 57.616 56.400 0.133 0.000 0.804 57 E CB -0.344 29.401 29.700 0.075 0.000 0.745 57 E HN 0.578 nan 8.360 nan 0.000 0.458 58 R N 0.419 120.986 120.500 0.111 0.000 2.092 58 R HA -0.070 4.274 4.340 0.007 0.000 0.231 58 R C 2.316 178.692 176.300 0.125 0.000 1.119 58 R CA 0.795 56.950 56.100 0.092 0.000 0.970 58 R CB -0.096 30.239 30.300 0.057 0.000 0.864 58 R HN 0.177 nan 8.270 nan 0.000 0.440 59 Q N 0.797 120.697 119.800 0.165 0.000 2.084 59 Q HA -0.147 4.198 4.340 0.007 0.000 0.202 59 Q C 2.288 178.384 176.000 0.160 0.000 0.978 59 Q CA 1.473 57.378 55.803 0.170 0.000 0.844 59 Q CB -0.253 28.607 28.738 0.204 0.000 0.898 59 Q HN 0.516 nan 8.270 nan 0.000 0.426 60 I N -1.294 119.428 120.570 0.253 0.000 2.439 60 I HA -0.154 4.020 4.170 0.007 0.000 0.251 60 I C 1.247 177.451 176.117 0.145 0.000 1.139 60 I CA 1.335 62.815 61.300 0.300 0.000 1.438 60 I CB -0.184 38.065 38.000 0.414 0.000 1.085 60 I HN -0.142 nan 8.210 nan 0.000 0.427 61 D N 0.686 121.169 120.400 0.137 0.000 2.117 61 D HA -0.252 4.393 4.640 0.007 0.000 0.197 61 D C 2.008 178.367 176.300 0.098 0.000 0.987 61 D CA 1.777 55.838 54.000 0.102 0.000 0.829 61 D CB -0.567 40.288 40.800 0.092 0.000 0.961 61 D HN 0.639 nan 8.370 nan 0.000 0.460 62 H N 0.616 119.674 119.070 -0.020 0.000 2.293 62 H HA -0.135 4.426 4.556 0.008 0.000 0.300 62 H C 2.421 177.682 175.328 -0.111 0.000 1.082 62 H CA 1.590 57.605 56.048 -0.056 0.000 1.308 62 H CB 0.115 29.843 29.762 -0.057 0.000 1.375 62 H HN 0.152 nan 8.280 nan 0.000 0.495 63 I N 0.094 120.491 120.570 -0.288 0.000 2.394 63 I HA -0.150 4.025 4.170 0.007 0.000 0.251 63 I C 2.105 178.028 176.117 -0.323 0.000 1.136 63 I CA 1.316 62.316 61.300 -0.499 0.000 1.425 63 I CB -0.349 37.147 38.000 -0.840 0.000 1.079 63 I HN 0.027 nan 8.210 nan 0.000 0.425 64 K N 0.995 121.295 120.400 -0.165 0.000 2.057 64 K HA -0.197 4.128 4.320 0.007 0.000 0.207 64 K C 2.190 178.755 176.600 -0.058 0.000 1.049 64 K CA 1.970 58.215 56.287 -0.069 0.000 0.931 64 K CB -0.346 32.165 32.500 0.018 0.000 0.714 64 K HN 0.722 nan 8.250 nan 0.000 0.440 65 Q N 0.429 120.202 119.800 -0.044 0.000 2.432 65 Q HA -0.060 4.285 4.340 0.007 0.000 0.205 65 Q C 1.790 177.755 176.000 -0.059 0.000 0.945 65 Q CA 0.713 56.503 55.803 -0.023 0.000 0.924 65 Q CB 0.099 28.850 28.738 0.021 0.000 1.016 65 Q HN 0.166 nan 8.270 nan 0.000 0.503 66 L N 0.515 121.654 121.223 -0.140 0.000 2.253 66 L HA 0.283 4.627 4.340 0.007 0.000 0.205 66 L C 0.550 177.326 176.870 -0.156 0.000 1.078 66 L CA 0.727 55.457 54.840 -0.183 0.000 0.805 66 L CB 0.196 42.034 42.059 -0.368 0.000 0.963 66 L HN 0.151 nan 8.230 nan 0.000 0.459 67 L N -0.375 120.749 121.223 -0.164 0.000 2.349 67 L HA 0.161 4.505 4.340 0.007 0.000 0.275 67 L C 1.289 178.118 176.870 -0.067 0.000 1.115 67 L CA 0.075 54.839 54.840 -0.125 0.000 0.820 67 L CB 1.086 43.059 42.059 -0.143 0.000 1.135 67 L HN -0.066 nan 8.230 nan 0.000 0.445 68 T N 0.410 114.935 114.554 -0.048 0.000 3.040 68 T HA 0.021 4.375 4.350 0.007 0.000 0.250 68 T C 0.661 175.360 174.700 -0.002 0.000 1.058 68 T CA -0.093 61.994 62.100 -0.022 0.000 0.988 68 T CB -0.173 68.682 68.868 -0.021 0.000 0.993 68 T HN 0.452 nan 8.240 nan 0.000 0.519 69 N N 1.265 119.965 118.700 0.000 0.000 2.420 69 N HA 0.364 5.109 4.740 0.007 0.000 0.249 69 N C 1.236 176.774 175.510 0.046 0.000 1.033 69 N CA 0.254 53.321 53.050 0.028 0.000 0.944 69 N CB 1.497 40.000 38.487 0.028 0.000 1.113 69 N HN 0.228 nan 8.380 nan 0.000 0.502 70 A N 4.991 127.857 122.820 0.076 0.000 1.892 70 A HA -0.217 4.107 4.320 0.007 0.000 0.218 70 A C 2.097 179.687 177.584 0.009 0.000 1.188 70 A CA 1.656 53.751 52.037 0.097 0.000 0.631 70 A CB -0.402 18.733 19.000 0.225 0.000 0.822 70 A HN 0.794 nan 8.150 nan 0.000 0.447 71 K N -0.988 119.458 120.400 0.075 0.000 2.026 71 K HA -0.140 4.184 4.320 0.007 0.000 0.208 71 K C 1.948 178.615 176.600 0.111 0.000 1.048 71 K CA 1.514 57.822 56.287 0.036 0.000 0.929 71 K CB -0.312 32.298 32.500 0.184 0.000 0.713 71 K HN 0.318 nan 8.250 nan 0.000 0.439 72 L N 1.152 122.438 121.223 0.106 0.000 2.012 72 L HA -0.128 4.217 4.340 0.007 0.000 0.210 72 L C 2.222 179.181 176.870 0.147 0.000 1.073 72 L CA 2.234 57.157 54.840 0.138 0.000 0.748 72 L CB -0.919 41.194 42.059 0.090 0.000 0.891 72 L HN 0.259 nan 8.230 nan 0.000 0.431 73 A N -1.317 121.555 122.820 0.087 0.000 1.933 73 A HA -0.204 4.121 4.320 0.007 0.000 0.218 73 A C 1.237 178.918 177.584 0.161 0.000 1.175 73 A CA 1.084 53.175 52.037 0.089 0.000 0.628 73 A CB -1.206 17.816 19.000 0.036 0.000 0.814 73 A HN 0.623 nan 8.150 nan 0.000 0.444 77 E N 0.791 121.118 120.200 0.211 0.000 2.153 77 E HA -0.162 4.192 4.350 0.007 0.000 0.194 77 E C 1.132 177.722 176.600 -0.015 0.000 0.988 77 E CA 1.736 58.220 56.400 0.140 0.000 0.811 77 E CB -0.061 29.729 29.700 0.149 0.000 0.746 77 E HN 0.434 nan 8.360 nan 0.000 0.466 78 N N 0.010 118.580 118.700 -0.217 0.000 2.207 78 N HA -0.097 4.647 4.740 0.007 0.000 0.182 78 N C 1.850 177.349 175.510 -0.018 0.000 1.020 78 N CA 1.237 54.109 53.050 -0.297 0.000 0.858 78 N CB -0.437 37.434 38.487 -1.027 0.000 0.991 78 N HN 0.270 nan 8.380 nan 0.000 0.427 79 C N 0.341 119.608 119.300 -0.054 0.000 2.576 79 C HA 0.080 4.545 4.460 0.007 0.000 0.281 79 C C 2.470 177.532 174.990 0.120 0.000 1.292 79 C CA -0.413 58.679 59.018 0.122 0.000 1.697 79 C CB -1.400 26.428 27.740 0.146 0.000 2.109 79 C HN 0.316 nan 8.230 nan 0.000 0.497 80 F N 3.444 123.263 119.950 -0.218 0.000 2.085 80 F HA -0.141 4.390 4.527 0.007 0.000 0.299 80 F C -0.471 175.386 175.800 0.094 0.000 1.096 80 F CA 2.126 59.986 58.000 -0.233 0.000 1.227 80 F CB -1.216 37.303 39.000 -0.803 0.000 0.983 80 F HN 0.218 nan 8.300 nan 0.000 0.482 81 P HA -0.021 nan 4.420 nan 0.000 0.267 81 P C 0.933 178.303 177.300 0.116 0.000 1.289 81 P CA 0.428 63.537 63.100 0.015 0.000 0.866 81 P CB -0.472 31.275 31.700 0.079 0.000 1.309 82 N N 0.781 119.584 118.700 0.172 0.000 2.060 82 N HA -0.140 4.604 4.740 0.007 0.000 0.195 82 N C 1.305 176.974 175.510 0.265 0.000 1.028 82 N CA 1.869 55.063 53.050 0.241 0.000 0.861 82 N CB -0.152 38.517 38.487 0.302 0.000 1.029 82 N HN -0.002 nan 8.380 nan 0.000 0.428 83 T N 1.800 116.507 114.554 0.256 0.000 2.684 83 T HA -0.089 4.266 4.350 0.007 0.000 0.267 83 T C 2.007 176.844 174.700 0.227 0.000 1.036 83 T CA 1.030 63.286 62.100 0.260 0.000 1.148 83 T CB -0.146 68.882 68.868 0.267 0.000 0.863 83 T HN 0.210 nan 8.240 nan 0.000 0.436 84 L N 0.669 121.997 121.223 0.175 0.000 2.056 84 L HA -0.077 4.267 4.340 0.007 0.000 0.207 84 L C 2.474 179.451 176.870 0.177 0.000 1.078 84 L CA 1.114 56.038 54.840 0.139 0.000 0.749 84 L CB -0.641 41.440 42.059 0.037 0.000 0.901 84 L HN 0.136 nan 8.230 nan 0.000 0.433 85 D N -0.283 120.209 120.400 0.153 0.000 2.144 85 D HA -0.141 4.503 4.640 0.007 0.000 0.199 85 D C 1.943 178.333 176.300 0.149 0.000 0.984 85 D CA 2.051 56.130 54.000 0.133 0.000 0.834 85 D CB -0.036 40.835 40.800 0.118 0.000 0.955 85 D HN 0.420 nan 8.370 nan 0.000 0.465 86 T N -4.391 110.301 114.554 0.231 0.000 3.087 86 T HA 0.128 4.483 4.350 0.007 0.000 0.283 86 T C 1.208 176.200 174.700 0.487 0.000 0.956 86 T CA 0.526 62.813 62.100 0.313 0.000 0.894 86 T CB 0.243 69.292 68.868 0.301 0.000 1.160 86 T HN 0.107 nan 8.240 nan 0.000 0.532 87 T N -1.288 113.507 114.554 0.403 0.000 3.009 87 T HA 0.381 4.736 4.350 0.007 0.000 0.267 87 T C 0.219 175.174 174.700 0.426 0.000 0.942 87 T CA -0.086 62.284 62.100 0.450 0.000 0.883 87 T CB 0.047 69.109 68.868 0.323 0.000 1.192 87 T HN 0.133 nan 8.240 nan 0.000 0.524 88 V N 2.977 123.047 119.914 0.259 0.000 2.455 88 V HA 0.385 4.509 4.120 0.007 0.000 0.273 88 V C -0.636 175.541 176.094 0.138 0.000 1.045 88 V CA -0.393 62.013 62.300 0.177 0.000 0.976 88 V CB 0.195 32.029 31.823 0.018 0.000 0.993 88 V HN 0.538 nan 8.190 nan 0.000 0.475 89 H N 4.916 124.123 119.070 0.228 0.000 2.645 89 H HA 0.385 4.945 4.556 0.007 0.000 0.257 89 H C -0.710 174.783 175.328 0.275 0.000 1.269 89 H CA -0.393 55.817 56.048 0.270 0.000 1.409 89 H CB 0.524 30.466 29.762 0.300 0.000 1.434 89 H HN 0.550 nan 8.280 nan 0.000 0.505 90 F N 3.248 123.286 119.950 0.146 0.000 2.408 90 F HA 0.175 4.706 4.527 0.006 0.000 0.344 90 F C 0.818 176.693 175.800 0.126 0.000 1.112 90 F CA -1.583 56.480 58.000 0.104 0.000 1.096 90 F CB 1.058 40.116 39.000 0.096 0.000 1.129 90 F HN 0.497 nan 8.300 nan 0.000 0.486 91 D N 2.494 122.656 120.400 -0.396 0.000 2.340 91 D HA 0.125 4.770 4.640 0.007 0.000 0.220 91 D C 1.565 177.454 176.300 -0.686 0.000 1.039 91 D CA 0.664 54.430 54.000 -0.390 0.000 0.866 91 D CB -0.259 40.428 40.800 -0.188 0.000 0.913 91 D HN 0.897 nan 8.370 nan 0.000 0.523 92 G N 0.175 107.991 108.800 -1.640 0.000 2.184 92 G HA2 -0.373 3.592 3.960 0.007 0.000 0.264 92 G HA3 -0.373 3.592 3.960 0.007 0.000 0.264 92 G C 0.787 175.337 174.900 -0.583 0.000 0.975 92 G CA 0.893 45.339 45.100 -1.089 0.000 0.642 92 G HN 0.522 nan 8.290 nan 0.000 0.536 93 K N -0.958 119.119 120.400 -0.538 0.000 4.450 93 K HA 0.447 4.772 4.320 0.007 0.000 0.247 93 K C 0.949 177.605 176.600 0.094 0.000 1.242 93 K CA 0.105 56.327 56.287 -0.108 0.000 1.820 93 K CB 0.411 32.858 32.500 -0.089 0.000 2.701 93 K HN 0.131 nan 8.250 nan 0.000 0.569 94 E N 0.764 121.006 120.200 0.070 0.000 2.812 94 E HA 0.132 4.486 4.350 0.007 0.000 0.211 94 E C -1.415 175.243 176.600 0.096 0.000 0.986 94 E CA 0.017 56.483 56.400 0.109 0.000 1.119 94 E CB 1.031 30.761 29.700 0.049 0.000 1.046 94 E HN 0.197 nan 8.360 nan 0.000 0.474 95 D N 0.282 120.763 120.400 0.136 0.000 2.896 95 D HA 0.277 4.922 4.640 0.007 0.000 0.241 95 D C -1.271 175.167 176.300 0.231 0.000 1.188 95 D CA -0.315 53.754 54.000 0.115 0.000 0.879 95 D CB 1.739 42.576 40.800 0.062 0.000 1.553 95 D HN -0.230 nan 8.370 nan 0.000 0.515 96 T N 3.200 117.852 114.554 0.164 0.000 2.937 96 T HA 0.336 4.690 4.350 0.007 0.000 0.297 96 T C -1.297 173.467 174.700 0.106 0.000 0.991 96 T CA -0.450 61.759 62.100 0.181 0.000 0.990 96 T CB 0.351 69.238 68.868 0.032 0.000 0.991 96 T HN 0.265 nan 8.240 nan 0.000 0.440 97 F N 3.802 123.762 119.950 0.016 0.000 2.436 97 F HA 0.689 5.220 4.527 0.007 0.000 0.340 97 F C -0.719 175.019 175.800 -0.103 0.000 1.113 97 F CA -0.594 57.342 58.000 -0.107 0.000 1.022 97 F CB 0.980 39.872 39.000 -0.180 0.000 1.128 97 F HN 0.267 nan 8.300 nan 0.000 0.466 98 V N 6.885 126.406 119.914 -0.654 0.000 2.444 98 V HA 0.285 4.409 4.120 0.007 0.000 0.294 98 V C -0.749 175.038 176.094 -0.511 0.000 1.022 98 V CA -0.901 61.185 62.300 -0.356 0.000 0.850 98 V CB 0.957 32.650 31.823 -0.217 0.000 0.992 98 V HN 0.602 nan 8.190 nan 0.000 0.426 99 Y N 2.153 122.408 120.300 -0.075 0.000 2.298 99 Y HA 0.281 4.836 4.550 0.008 0.000 0.329 99 Y C 1.983 177.810 175.900 -0.121 0.000 1.293 99 Y CA 0.322 58.365 58.100 -0.096 0.000 1.388 99 Y CB 1.304 39.727 38.460 -0.061 0.000 1.309 99 Y HN 0.763 nan 8.280 nan 0.000 0.544 100 T N -2.450 112.112 114.554 0.013 0.000 3.043 100 T HA 0.396 4.751 4.350 0.007 0.000 0.263 100 T C 1.144 175.611 174.700 -0.387 0.000 1.094 100 T CA 0.732 62.758 62.100 -0.124 0.000 1.127 100 T CB -0.278 68.468 68.868 -0.203 0.000 0.905 100 T HN 1.063 nan 8.240 nan 0.000 0.490 101 G N 1.263 109.666 108.800 -0.661 0.000 2.222 101 G HA2 -0.221 3.743 3.960 0.007 0.000 0.218 101 G HA3 -0.221 3.743 3.960 0.007 0.000 0.218 101 G C 0.388 174.496 174.900 -1.321 0.000 1.450 101 G CA 0.289 44.304 45.100 -1.808 0.000 1.361 101 G HN 0.284 nan 8.290 nan 0.000 0.474 102 D N 1.172 121.098 120.400 -0.791 0.000 2.126 102 D HA -0.067 4.577 4.640 0.007 0.000 0.190 102 D C 1.479 177.681 176.300 -0.164 0.000 1.001 102 D CA 1.457 55.302 54.000 -0.258 0.000 0.841 102 D CB -0.130 40.545 40.800 -0.208 0.000 0.949 102 D HN 0.473 nan 8.370 nan 0.000 0.446 103 I N 1.305 121.751 120.570 -0.206 0.000 2.396 103 I HA -0.023 4.151 4.170 0.007 0.000 0.289 103 I C 0.968 177.105 176.117 0.034 0.000 1.056 103 I CA -0.182 61.097 61.300 -0.035 0.000 1.365 103 I CB 0.880 38.866 38.000 -0.022 0.000 1.407 103 I HN 0.030 nan 8.210 nan 0.000 0.509 104 H N 7.587 126.651 119.070 -0.010 0.000 3.195 104 H HA 0.522 5.083 4.556 0.008 0.000 0.241 104 H C -0.483 174.982 175.328 0.228 0.000 1.823 104 H CA -0.002 56.063 56.048 0.028 0.000 1.466 104 H CB -0.040 29.675 29.762 -0.078 0.000 1.819 104 H HN 0.820 nan 8.280 nan 0.000 0.575 108 L N 1.983 123.290 121.223 0.140 0.000 2.046 108 L HA -0.225 4.119 4.340 0.007 0.000 0.208 108 L C 2.563 179.426 176.870 -0.011 0.000 1.077 108 L CA 1.810 56.689 54.840 0.064 0.000 0.747 108 L CB -0.399 41.743 42.059 0.140 0.000 0.896 108 L HN 0.444 nan 8.230 nan 0.000 0.432 109 R N 0.600 121.091 120.500 -0.016 0.000 2.075 109 R HA -0.194 4.150 4.340 0.007 0.000 0.230 109 R C 1.871 177.666 176.300 -0.841 0.000 1.140 109 R CA 2.337 58.168 56.100 -0.448 0.000 0.928 109 R CB -0.284 29.845 30.300 -0.284 0.000 0.834 109 R HN 0.224 nan 8.270 nan 0.000 0.429 110 D N 0.232 120.285 120.400 -0.578 0.000 2.116 110 D HA -0.195 4.449 4.640 0.007 0.000 0.193 110 D C 2.069 178.111 176.300 -0.431 0.000 0.998 110 D CA 2.193 55.810 54.000 -0.637 0.000 0.836 110 D CB -0.207 40.465 40.800 -0.213 0.000 0.951 110 D HN 0.419 nan 8.370 nan 0.000 0.449 111 S N -0.345 115.206 115.700 -0.248 0.000 2.382 111 S HA -0.093 4.381 4.470 0.007 0.000 0.228 111 S C 2.271 176.771 174.600 -0.168 0.000 1.027 111 S CA 1.204 59.290 58.200 -0.190 0.000 0.991 111 S CB -1.019 62.061 63.200 -0.200 0.000 0.823 111 S HN 0.300 nan 8.310 nan 0.000 0.469 112 G N 0.809 109.492 108.800 -0.195 0.000 2.471 112 G HA2 0.219 4.183 3.960 0.007 0.000 0.219 112 G HA3 0.219 4.183 3.960 0.007 0.000 0.219 112 G C 1.437 176.333 174.900 -0.006 0.000 1.125 112 G CA 0.671 45.747 45.100 -0.041 0.000 0.775 112 G HN 0.790 nan 8.290 nan 0.000 0.548 113 A N -0.127 122.526 122.820 -0.279 0.000 1.973 113 A HA 0.206 4.531 4.320 0.007 0.000 0.210 113 A C 2.170 179.761 177.584 0.011 0.000 1.200 113 A CA 0.948 52.889 52.037 -0.161 0.000 0.707 113 A CB -0.107 18.548 19.000 -0.576 0.000 0.862 113 A HN 0.331 nan 8.150 nan 0.000 0.461 114 Q N -0.031 119.724 119.800 -0.075 0.000 2.181 114 Q HA -0.144 4.201 4.340 0.007 0.000 0.205 114 Q C 1.762 177.725 176.000 -0.061 0.000 0.980 114 Q CA 2.026 57.835 55.803 0.011 0.000 0.862 114 Q CB -0.268 28.482 28.738 0.020 0.000 0.905 114 Q HN 0.734 nan 8.270 nan 0.000 0.429 115 V N -4.040 115.861 119.914 -0.022 0.000 3.578 115 V HA 0.046 4.170 4.120 0.007 0.000 0.290 115 V C 1.575 177.655 176.094 -0.023 0.000 1.376 115 V CA -0.342 61.938 62.300 -0.032 0.000 1.083 115 V CB -0.718 31.166 31.823 0.102 0.000 0.911 115 V HN 0.456 nan 8.190 nan 0.000 0.433 116 W N 3.536 124.783 121.300 -0.088 0.000 2.302 116 W HA -0.115 4.550 4.660 0.009 0.000 0.320 116 W C -0.818 175.740 176.519 0.065 0.000 1.241 116 W CA 2.927 60.302 57.345 0.050 0.000 1.264 116 W CB -1.505 28.011 29.460 0.094 0.000 1.154 116 W HN 0.373 nan 8.180 nan 0.000 0.483 117 P HA -0.174 nan 4.420 nan 0.000 0.234 117 P C 0.735 178.059 177.300 0.040 0.000 1.167 117 P CA 1.434 64.528 63.100 -0.009 0.000 0.763 117 P CB -0.578 31.221 31.700 0.165 0.000 0.835 118 Y N -0.655 119.675 120.300 0.050 0.000 2.490 118 Y HA -0.021 4.533 4.550 0.007 0.000 0.285 118 Y C 2.605 178.493 175.900 -0.020 0.000 1.117 118 Y CA -0.396 57.721 58.100 0.028 0.000 1.262 118 Y CB -1.576 36.867 38.460 -0.027 0.000 1.043 118 Y HN -0.245 nan 8.280 nan 0.000 0.553 119 V N 1.401 121.331 119.914 0.026 0.000 2.324 119 V HA -0.366 3.758 4.120 0.007 0.000 0.250 119 V C 2.322 178.310 176.094 -0.177 0.000 1.060 119 V CA 2.391 64.612 62.300 -0.132 0.000 1.042 119 V CB -0.968 30.619 31.823 -0.394 0.000 0.650 119 V HN 0.555 nan 8.190 nan 0.000 0.450 120 Q N -0.035 119.699 119.800 -0.111 0.000 2.508 120 Q HA -0.099 4.246 4.340 0.007 0.000 0.214 120 Q C 1.643 177.644 176.000 0.001 0.000 0.979 120 Q CA 1.501 57.269 55.803 -0.058 0.000 0.911 120 Q CB -0.263 28.494 28.738 0.031 0.000 0.969 120 Q HN 0.625 nan 8.270 nan 0.000 0.504 121 L N -0.663 120.588 121.223 0.046 0.000 2.731 121 L HA 0.362 4.706 4.340 0.007 0.000 0.240 121 L C 2.204 179.088 176.870 0.023 0.000 1.120 121 L CA 0.232 55.112 54.840 0.067 0.000 0.913 121 L CB 0.018 42.170 42.059 0.155 0.000 1.213 121 L HN 0.177 nan 8.230 nan 0.000 0.515 122 A N 1.017 123.828 122.820 -0.015 0.000 1.978 122 A HA -0.232 4.092 4.320 0.007 0.000 0.220 122 A C 1.830 179.380 177.584 -0.058 0.000 1.170 122 A CA 1.940 53.956 52.037 -0.035 0.000 0.636 122 A CB -0.747 18.207 19.000 -0.076 0.000 0.810 122 A HN 0.554 nan 8.150 nan 0.000 0.448 123 N N -1.014 117.637 118.700 -0.082 0.000 2.573 123 N HA -0.062 4.682 4.740 0.007 0.000 0.187 123 N C 0.940 176.424 175.510 -0.043 0.000 1.107 123 N CA 0.753 53.755 53.050 -0.079 0.000 0.918 123 N CB -0.009 38.422 38.487 -0.095 0.000 0.966 123 N HN 0.477 nan 8.380 nan 0.000 0.448 124 K N -0.485 119.901 120.400 -0.022 0.000 2.402 124 K HA 0.109 4.434 4.320 0.007 0.000 0.204 124 K C -0.753 175.850 176.600 0.004 0.000 1.056 124 K CA 0.015 56.297 56.287 -0.008 0.000 1.069 124 K CB 0.926 33.427 32.500 0.001 0.000 0.888 124 K HN -0.043 nan 8.250 nan 0.000 0.546 125 D N 0.453 120.858 120.400 0.007 0.000 2.336 125 D HA 0.158 4.803 4.640 0.007 0.000 0.248 125 D C -2.418 173.897 176.300 0.026 0.000 1.326 125 D CA -1.917 52.095 54.000 0.020 0.000 0.973 125 D CB 1.951 42.772 40.800 0.034 0.000 1.255 125 D HN -0.240 nan 8.370 nan 0.000 0.558 126 P HA -0.144 nan 4.420 nan 0.000 0.215 126 P C 1.132 178.470 177.300 0.064 0.000 1.153 126 P CA 1.040 64.162 63.100 0.038 0.000 0.853 126 P CB 0.596 32.318 31.700 0.037 0.000 0.788 127 E N -0.489 119.760 120.200 0.082 0.000 2.072 127 E HA -0.175 4.179 4.350 0.007 0.000 0.191 127 E C 1.812 178.506 176.600 0.157 0.000 0.985 127 E CA 0.840 57.326 56.400 0.144 0.000 0.801 127 E CB -1.133 28.637 29.700 0.118 0.000 0.750 127 E HN -0.006 nan 8.360 nan 0.000 0.452 128 L N 1.202 122.520 121.223 0.158 0.000 2.017 128 L HA -0.125 4.220 4.340 0.007 0.000 0.208 128 L C 2.272 179.120 176.870 -0.038 0.000 1.073 128 L CA 2.220 57.126 54.840 0.109 0.000 0.745 128 L CB -0.666 41.449 42.059 0.093 0.000 0.894 128 L HN 0.125 nan 8.230 nan 0.000 0.432 129 K N -0.113 120.294 120.400 0.012 0.000 2.063 129 K HA -0.162 4.163 4.320 0.007 0.000 0.208 129 K C 0.952 177.573 176.600 0.034 0.000 1.048 129 K CA 1.080 57.401 56.287 0.056 0.000 0.928 129 K CB -0.024 32.500 32.500 0.041 0.000 0.713 129 K HN 0.312 nan 8.250 nan 0.000 0.442 133 A N 0.710 123.240 122.820 -0.484 0.000 1.969 133 A HA 0.049 4.373 4.320 0.007 0.000 0.218 133 A C 2.100 179.474 177.584 -0.350 0.000 1.169 133 A CA 2.012 53.707 52.037 -0.570 0.000 0.635 133 A CB -0.863 17.961 19.000 -0.293 0.000 0.810 133 A HN 0.434 nan 8.150 nan 0.000 0.445 134 G N -0.616 108.058 108.800 -0.211 0.000 2.422 134 G HA2 -0.054 3.911 3.960 0.007 0.000 0.218 134 G HA3 -0.054 3.911 3.960 0.007 0.000 0.218 134 G C 1.467 176.277 174.900 -0.151 0.000 1.140 134 G CA 1.137 46.195 45.100 -0.070 0.000 0.775 134 G HN 0.292 nan 8.290 nan 0.000 0.545 135 V N 1.217 120.989 119.914 -0.237 0.000 2.261 135 V HA -0.154 3.970 4.120 0.007 0.000 0.246 135 V C 2.790 178.687 176.094 -0.328 0.000 1.047 135 V CA 1.606 63.759 62.300 -0.245 0.000 1.015 135 V CB -0.428 31.254 31.823 -0.235 0.000 0.642 135 V HN 0.391 nan 8.190 nan 0.000 0.446 136 I N 0.605 120.907 120.570 -0.448 0.000 2.118 136 I HA -0.278 3.897 4.170 0.007 0.000 0.241 136 I C 2.422 178.095 176.117 -0.740 0.000 1.070 136 I CA 1.726 62.613 61.300 -0.688 0.000 1.327 136 I CB -0.663 36.863 38.000 -0.791 0.000 1.034 136 I HN 0.377 nan 8.210 nan 0.000 0.405 137 N N 0.824 119.255 118.700 -0.448 0.000 2.104 137 N HA -0.242 4.502 4.740 0.007 0.000 0.190 137 N C 1.920 177.336 175.510 -0.156 0.000 1.024 137 N CA 1.447 54.358 53.050 -0.231 0.000 0.853 137 N CB -0.544 37.874 38.487 -0.115 0.000 1.008 137 N HN 0.371 nan 8.380 nan 0.000 0.424 138 R N 1.172 121.572 120.500 -0.166 0.000 2.092 138 R HA -0.031 4.314 4.340 0.007 0.000 0.231 138 R C 2.093 178.283 176.300 -0.184 0.000 1.119 138 R CA 1.176 57.202 56.100 -0.123 0.000 0.970 138 R CB -0.013 30.234 30.300 -0.089 0.000 0.864 138 R HN 0.311 nan 8.270 nan 0.000 0.440 139 Q N -0.507 119.141 119.800 -0.253 0.000 2.050 139 Q HA -0.157 4.188 4.340 0.007 0.000 0.202 139 Q C 1.968 177.945 176.000 -0.039 0.000 0.980 139 Q CA 1.982 57.652 55.803 -0.221 0.000 0.840 139 Q CB -0.167 28.430 28.738 -0.236 0.000 0.898 139 Q HN 0.436 nan 8.270 nan 0.000 0.424 140 F N 0.869 120.774 119.950 -0.075 0.000 2.171 140 F HA -0.185 4.346 4.527 0.006 0.000 0.300 140 F C 2.222 177.976 175.800 -0.076 0.000 1.090 140 F CA 0.495 58.480 58.000 -0.025 0.000 1.293 140 F CB 0.017 39.057 39.000 0.066 0.000 1.013 140 F HN 0.040 nan 8.300 nan 0.000 0.486 141 K N -0.338 120.114 120.400 0.087 0.000 2.148 141 K HA -0.140 4.185 4.320 0.007 0.000 0.204 141 K C 1.974 178.515 176.600 -0.099 0.000 1.050 141 K CA 1.205 57.495 56.287 0.005 0.000 0.942 141 K CB -0.382 32.115 32.500 -0.006 0.000 0.724 141 K HN 0.300 nan 8.250 nan 0.000 0.446 142 C N 0.973 120.103 119.300 -0.283 0.000 2.453 142 C HA -0.051 4.414 4.460 0.007 0.000 0.277 142 C C 2.515 177.275 174.990 -0.384 0.000 1.262 142 C CA 0.384 58.957 59.018 -0.743 0.000 1.718 142 C CB -0.628 26.191 27.740 -1.534 0.000 2.031 142 C HN 0.415 nan 8.230 nan 0.000 0.480 143 I N 1.730 122.192 120.570 -0.180 0.000 2.248 143 I HA -0.234 3.941 4.170 0.007 0.000 0.248 143 I C 1.971 178.089 176.117 0.001 0.000 1.107 143 I CA 1.452 62.747 61.300 -0.009 0.000 1.373 143 I CB -0.552 37.456 38.000 0.013 0.000 1.055 143 I HN 0.469 nan 8.210 nan 0.000 0.418 144 N N 0.629 119.321 118.700 -0.014 0.000 2.457 144 N HA -0.007 4.738 4.740 0.007 0.000 0.180 144 N C 1.826 177.357 175.510 0.035 0.000 1.050 144 N CA 0.984 54.028 53.050 -0.010 0.000 0.906 144 N CB 0.038 38.516 38.487 -0.016 0.000 0.968 144 N HN 0.415 nan 8.380 nan 0.000 0.445 145 I N -0.210 120.409 120.570 0.082 0.000 2.286 145 I HA -0.104 4.070 4.170 0.007 0.000 0.245 145 I C 0.026 176.254 176.117 0.185 0.000 1.104 145 I CA 0.940 62.330 61.300 0.149 0.000 1.397 145 I CB 0.195 38.339 38.000 0.240 0.000 1.072 145 I HN -0.063 nan 8.210 nan 0.000 0.417 146 D N -0.429 120.121 120.400 0.250 0.000 2.300 146 D HA 0.089 4.733 4.640 0.007 0.000 0.218 146 D C -2.170 174.256 176.300 0.210 0.000 1.326 146 D CA -1.197 52.931 54.000 0.214 0.000 0.942 146 D CB 1.291 42.219 40.800 0.213 0.000 1.495 146 D HN -0.123 nan 8.370 nan 0.000 0.545 147 P HA -0.082 nan 4.420 nan 0.000 0.231 147 P C 0.866 178.081 177.300 -0.143 0.000 1.158 147 P CA 0.600 63.649 63.100 -0.084 0.000 0.763 147 P CB 0.088 31.620 31.700 -0.280 0.000 0.805 148 Y N -0.082 120.235 120.300 0.029 0.000 2.478 148 Y HA 0.316 4.871 4.550 0.008 0.000 0.261 148 Y C 1.645 177.627 175.900 0.136 0.000 1.127 148 Y CA -0.361 57.739 58.100 -0.000 0.000 1.288 148 Y CB 0.146 38.553 38.460 -0.088 0.000 1.084 148 Y HN -0.093 nan 8.280 nan 0.000 0.530 149 A N 1.185 124.137 122.820 0.219 0.000 2.354 149 A HA 0.146 4.470 4.320 0.007 0.000 0.269 149 A C 0.939 178.493 177.584 -0.049 0.000 1.109 149 A CA -0.245 51.769 52.037 -0.039 0.000 0.800 149 A CB 0.208 18.953 19.000 -0.425 0.000 1.045 149 A HN 0.507 nan 8.150 nan 0.000 0.489 150 N N 1.176 119.751 118.700 -0.209 0.000 2.388 150 N HA 0.216 4.960 4.740 0.007 0.000 0.176 150 N C 0.182 175.375 175.510 -0.527 0.000 1.062 150 N CA 0.909 53.834 53.050 -0.208 0.000 0.895 150 N CB 0.325 38.695 38.487 -0.194 0.000 1.018 150 N HN 0.696 nan 8.380 nan 0.000 0.456 151 A N 0.078 122.430 122.820 -0.780 0.000 2.414 151 A HA 0.700 5.025 4.320 0.007 0.000 0.306 151 A C -1.631 175.596 177.584 -0.595 0.000 1.054 151 A CA -0.612 50.948 52.037 -0.796 0.000 0.724 151 A CB 1.103 19.291 19.000 -1.353 0.000 1.267 151 A HN 0.078 nan 8.150 nan 0.000 0.418 152 F N 1.050 120.936 119.950 -0.108 0.000 2.593 152 F HA 0.513 5.045 4.527 0.009 0.000 0.320 152 F C 0.501 176.424 175.800 0.204 0.000 1.060 152 F CA -0.857 57.180 58.000 0.061 0.000 0.940 152 F CB 1.858 40.899 39.000 0.068 0.000 1.268 152 F HN 0.529 nan 8.300 nan 0.000 0.475 156 S N 0.262 115.972 115.700 0.017 0.000 2.612 156 S HA 0.156 4.630 4.470 0.007 0.000 0.203 156 S C -0.238 174.382 174.600 0.033 0.000 0.965 156 S CA -0.617 57.605 58.200 0.037 0.000 1.157 156 S CB -0.060 63.160 63.200 0.034 0.000 1.526 156 S HN 0.445 nan 8.310 nan 0.000 0.423 157 E N 1.392 121.616 120.200 0.040 0.000 2.502 157 E HA 0.271 4.626 4.350 0.007 0.000 0.194 157 E C 1.339 177.966 176.600 0.044 0.000 1.062 157 E CA 0.589 57.012 56.400 0.038 0.000 0.867 157 E CB -0.634 29.093 29.700 0.045 0.000 0.888 157 E HN 0.880 nan 8.360 nan 0.000 0.510 158 G N 1.277 110.111 108.800 0.057 0.000 2.561 158 G HA2 -0.140 3.824 3.960 0.007 0.000 0.289 158 G HA3 -0.140 3.824 3.960 0.007 0.000 0.289 158 G C 0.480 175.419 174.900 0.065 0.000 1.169 158 G CA 0.574 45.704 45.100 0.050 0.000 0.980 158 G HN 1.172 nan 8.290 nan 0.000 0.550 159 G N -2.137 106.673 108.800 0.017 0.000 2.369 159 G HA2 0.538 4.502 3.960 0.007 0.000 0.293 159 G HA3 0.538 4.502 3.960 0.007 0.000 0.293 159 G C 0.299 175.118 174.900 -0.135 0.000 1.301 159 G CA 0.649 45.733 45.100 -0.025 0.000 0.913 159 G HN 1.334 nan 8.290 nan 0.000 0.540 160 E N -1.054 118.956 120.200 -0.318 0.000 2.204 160 E HA -0.027 4.327 4.350 0.007 0.000 0.195 160 E C 0.434 176.821 176.600 -0.356 0.000 0.990 160 E CA 0.559 56.684 56.400 -0.457 0.000 0.821 160 E CB 0.072 29.307 29.700 -0.775 0.000 0.750 160 E HN 0.474 nan 8.360 nan 0.000 0.477 164 D N 2.329 122.712 120.400 -0.027 0.000 2.472 164 D HA 0.245 4.889 4.640 0.007 0.000 0.237 164 D C 0.067 176.184 176.300 -0.306 0.000 1.141 164 D CA 0.104 53.979 54.000 -0.208 0.000 0.875 164 D CB 0.392 41.019 40.800 -0.289 0.000 1.192 164 D HN 0.205 nan 8.370 nan 0.000 0.450 165 L N 2.386 123.355 121.223 -0.425 0.000 2.436 165 L HA 0.149 4.494 4.340 0.007 0.000 0.244 165 L C 0.831 177.430 176.870 -0.451 0.000 1.396 165 L CA 0.785 55.402 54.840 -0.371 0.000 1.217 165 L CB -1.001 40.857 42.059 -0.336 0.000 1.420 165 L HN 0.274 nan 8.230 nan 0.000 0.434 166 T N -1.823 112.523 114.554 -0.348 0.000 2.786 166 T HA 0.276 4.631 4.350 0.007 0.000 0.316 166 T C -0.751 173.861 174.700 -0.147 0.000 1.503 166 T CA -0.820 61.108 62.100 -0.287 0.000 1.019 166 T CB 1.116 69.820 68.868 -0.273 0.000 1.415 166 T HN 0.135 nan 8.240 nan 0.000 0.496 170 P HA -0.187 nan 4.420 nan 0.000 0.221 170 P C 0.222 177.561 177.300 0.066 0.000 1.145 170 P CA 1.455 64.582 63.100 0.045 0.000 0.795 170 P CB 0.412 32.133 31.700 0.036 0.000 0.775 171 E N -0.560 119.691 120.200 0.084 0.000 2.427 171 E HA 0.069 4.424 4.350 0.007 0.000 0.196 171 E C 0.735 177.426 176.600 0.151 0.000 1.028 171 E CA 0.271 56.751 56.400 0.133 0.000 0.864 171 E CB -0.354 29.448 29.700 0.171 0.000 0.813 171 E HN 0.350 nan 8.360 nan 0.000 0.514 172 L N 0.007 121.261 121.223 0.052 0.000 2.325 172 L HA 0.315 4.660 4.340 0.007 0.000 0.279 172 L C 0.993 177.859 176.870 -0.007 0.000 1.054 172 L CA -0.474 54.311 54.840 -0.092 0.000 0.804 172 L CB 1.100 43.061 42.059 -0.163 0.000 1.200 172 L HN 0.016 nan 8.230 nan 0.000 0.436 173 H N 1.064 120.051 119.070 -0.138 0.000 2.486 173 H HA 0.254 4.815 4.556 0.007 0.000 0.287 173 H C -0.091 175.275 175.328 0.064 0.000 1.010 173 H CA 0.564 56.600 56.048 -0.020 0.000 1.324 173 H CB 0.775 30.513 29.762 -0.039 0.000 1.446 173 H HN 0.683 nan 8.280 nan 0.000 0.537 174 E N -0.524 119.538 120.200 -0.231 0.000 2.380 174 E HA 0.222 4.576 4.350 0.007 0.000 0.281 174 E C -1.196 175.267 176.600 -0.228 0.000 0.999 174 E CA -0.780 55.491 56.400 -0.214 0.000 0.800 174 E CB 1.331 30.856 29.700 -0.291 0.000 1.228 174 E HN 0.215 nan 8.360 nan 0.000 0.436 175 R N 3.250 123.709 120.500 -0.069 0.000 2.886 175 R HA 0.269 4.614 4.340 0.007 0.000 0.306 175 R C -0.901 175.436 176.300 0.063 0.000 1.300 175 R CA -0.257 55.864 56.100 0.036 0.000 1.441 175 R CB 0.282 30.694 30.300 0.187 0.000 1.328 175 R HN 0.229 nan 8.270 nan 0.000 0.629 176 K N 1.423 121.670 120.400 -0.255 0.000 2.248 176 K HA 0.043 4.367 4.320 0.007 0.000 0.281 176 K C -0.704 175.880 176.600 -0.027 0.000 1.054 176 K CA -0.466 55.499 56.287 -0.536 0.000 0.903 176 K CB 1.008 32.846 32.500 -1.104 0.000 1.077 176 K HN 0.332 nan 8.250 nan 0.000 0.474 177 W N 5.544 126.796 121.300 -0.079 0.000 2.446 177 W HA 0.036 4.700 4.660 0.007 0.000 0.316 177 W C -1.038 175.532 176.519 0.086 0.000 1.376 177 W CA -0.132 57.121 57.345 -0.152 0.000 1.300 177 W CB 0.405 29.456 29.460 -0.682 0.000 1.351 177 W HN 0.576 nan 8.180 nan 0.000 0.530 178 E N 6.348 126.299 120.200 -0.416 0.000 2.255 178 E HA 0.109 4.463 4.350 0.007 0.000 0.256 178 E C 0.967 177.091 176.600 -0.794 0.000 0.887 178 E CA -0.564 55.502 56.400 -0.556 0.000 0.782 178 E CB 2.029 31.669 29.700 -0.101 0.000 1.214 178 E HN 0.502 nan 8.360 nan 0.000 0.417 179 I N 2.026 121.978 120.570 -1.030 0.000 2.145 179 I HA -0.380 3.795 4.170 0.007 0.000 0.244 179 I C 1.951 177.989 176.117 -0.132 0.000 1.075 179 I CA 2.220 63.172 61.300 -0.580 0.000 1.332 179 I CB -0.381 37.388 38.000 -0.385 0.000 1.033 179 I HN 0.662 nan 8.210 nan 0.000 0.410 180 D N -0.138 120.225 120.400 -0.061 0.000 2.311 180 D HA -0.156 4.488 4.640 0.007 0.000 0.212 180 D C 1.886 178.306 176.300 0.200 0.000 0.972 180 D CA 1.130 55.191 54.000 0.102 0.000 0.887 180 D CB -0.164 40.834 40.800 0.331 0.000 0.915 180 D HN 0.161 nan 8.370 nan 0.000 0.497 181 S N -0.217 115.579 115.700 0.160 0.000 2.399 181 S HA -0.015 4.459 4.470 0.007 0.000 0.231 181 S C 1.784 176.503 174.600 0.199 0.000 1.022 181 S CA 0.684 59.012 58.200 0.213 0.000 0.983 181 S CB -0.190 63.129 63.200 0.198 0.000 0.803 181 S HN 0.368 nan 8.310 nan 0.000 0.480 182 L N -0.064 121.263 121.223 0.172 0.000 2.446 182 L HA 0.066 4.410 4.340 0.007 0.000 0.219 182 L C 2.001 178.891 176.870 0.035 0.000 1.116 182 L CA 0.249 55.159 54.840 0.116 0.000 0.844 182 L CB -0.431 41.672 42.059 0.075 0.000 0.970 182 L HN 0.402 nan 8.230 nan 0.000 0.457 183 C N -1.225 118.011 119.300 -0.106 0.000 2.505 183 C HA -0.082 4.383 4.460 0.007 0.000 0.279 183 C C 2.619 177.389 174.990 -0.366 0.000 1.316 183 C CA -0.059 58.659 59.018 -0.500 0.000 1.720 183 C CB -0.582 26.283 27.740 -1.460 0.000 2.050 183 C HN 0.413 nan 8.230 nan 0.000 0.493 184 Y N 1.730 121.968 120.300 -0.103 0.000 2.165 184 Y HA -0.123 4.431 4.550 0.007 0.000 0.286 184 Y C -0.137 175.826 175.900 0.105 0.000 1.155 184 Y CA 2.093 60.250 58.100 0.095 0.000 1.164 184 Y CB -1.887 36.620 38.460 0.080 0.000 0.978 184 Y HN 0.340 nan 8.280 nan 0.000 0.513 185 P HA -0.141 nan 4.420 nan 0.000 0.217 185 P C 1.531 179.034 177.300 0.339 0.000 1.151 185 P CA 1.618 64.859 63.100 0.235 0.000 0.828 185 P CB -0.024 31.833 31.700 0.262 0.000 0.788 186 I N -0.803 119.976 120.570 0.348 0.000 2.226 186 I HA -0.233 3.941 4.170 0.007 0.000 0.245 186 I C 2.713 179.045 176.117 0.358 0.000 1.100 186 I CA 1.286 62.818 61.300 0.388 0.000 1.374 186 I CB -0.399 37.753 38.000 0.254 0.000 1.057 186 I HN -0.127 nan 8.210 nan 0.000 0.413 187 R N 1.030 121.695 120.500 0.275 0.000 2.083 187 R HA -0.233 4.111 4.340 0.007 0.000 0.237 187 R C 2.391 179.046 176.300 0.591 0.000 1.137 187 R CA 1.726 58.035 56.100 0.348 0.000 0.951 187 R CB -0.329 30.102 30.300 0.218 0.000 0.851 187 R HN 0.227 nan 8.270 nan 0.000 0.434 188 L N 0.769 122.304 121.223 0.521 0.000 1.994 188 L HA -0.071 4.273 4.340 0.007 0.000 0.208 188 L C 2.380 179.513 176.870 0.440 0.000 1.071 188 L CA 2.275 57.445 54.840 0.551 0.000 0.745 188 L CB -0.778 41.473 42.059 0.321 0.000 0.892 188 L HN 0.266 nan 8.230 nan 0.000 0.431 189 A N -1.537 121.481 122.820 0.330 0.000 1.940 189 A HA -0.311 4.014 4.320 0.007 0.000 0.219 189 A C 2.318 180.256 177.584 0.589 0.000 1.176 189 A CA 2.028 54.240 52.037 0.291 0.000 0.631 189 A CB -1.243 17.941 19.000 0.307 0.000 0.814 189 A HN 0.675 nan 8.150 nan 0.000 0.446 190 Y N -0.713 119.892 120.300 0.508 0.000 2.163 190 Y HA -0.237 4.319 4.550 0.010 0.000 0.288 190 Y C 2.440 178.661 175.900 0.535 0.000 1.136 190 Y CA 2.236 60.673 58.100 0.562 0.000 1.147 190 Y CB -0.534 38.180 38.460 0.424 0.000 0.987 190 Y HN 0.586 nan 8.280 nan 0.000 0.509 191 H N -1.513 117.867 119.070 0.515 0.000 2.353 191 H HA -0.272 4.289 4.556 0.008 0.000 0.300 191 H C 2.116 177.490 175.328 0.078 0.000 1.090 191 H CA 1.663 57.842 56.048 0.218 0.000 1.327 191 H CB -0.469 29.330 29.762 0.062 0.000 1.383 191 H HN 0.543 nan 8.280 nan 0.000 0.508 192 Y N 0.284 120.592 120.300 0.013 0.000 2.097 192 Y HA -0.311 4.243 4.550 0.008 0.000 0.282 192 Y C 2.502 178.379 175.900 -0.037 0.000 1.152 192 Y CA 2.221 60.256 58.100 -0.108 0.000 1.136 192 Y CB -0.814 37.614 38.460 -0.053 0.000 0.975 192 Y HN 0.390 nan 8.280 nan 0.000 0.498 193 W N 1.956 123.275 121.300 0.031 0.000 2.354 193 W HA -0.172 4.490 4.660 0.003 0.000 0.315 193 W C 1.999 178.408 176.519 -0.183 0.000 1.206 193 W CA 2.175 59.500 57.345 -0.034 0.000 1.290 193 W CB -0.465 29.143 29.460 0.246 0.000 1.152 193 W HN -0.131 nan 8.180 nan 0.000 0.489 194 K N -0.213 119.898 120.400 -0.481 0.000 2.147 194 K HA -0.086 4.238 4.320 0.007 0.000 0.205 194 K C 1.912 178.230 176.600 -0.470 0.000 1.049 194 K CA 1.907 57.771 56.287 -0.705 0.000 0.936 194 K CB -0.948 31.220 32.500 -0.555 0.000 0.722 194 K HN 0.232 nan 8.250 nan 0.000 0.446 195 T N 0.409 114.717 114.554 -0.409 0.000 2.809 195 T HA -0.074 4.281 4.350 0.007 0.000 0.260 195 T C 1.976 176.449 174.700 -0.380 0.000 1.039 195 T CA 1.893 63.757 62.100 -0.393 0.000 1.141 195 T CB -0.103 68.455 68.868 -0.517 0.000 0.869 195 T HN 0.470 nan 8.240 nan 0.000 0.437 196 T N -1.587 112.683 114.554 -0.473 0.000 3.037 196 T HA 0.406 4.760 4.350 0.007 0.000 0.252 196 T C 1.916 176.434 174.700 -0.304 0.000 1.073 196 T CA 0.946 62.793 62.100 -0.422 0.000 1.091 196 T CB 0.003 68.487 68.868 -0.639 0.000 0.935 196 T HN 0.511 nan 8.240 nan 0.000 0.488 197 G N 1.609 110.224 108.800 -0.309 0.000 2.176 197 G HA2 -0.246 3.718 3.960 0.007 0.000 0.253 197 G HA3 -0.246 3.718 3.960 0.007 0.000 0.253 197 G C -0.153 174.771 174.900 0.040 0.000 0.979 197 G CA 0.134 45.121 45.100 -0.188 0.000 0.641 197 G HN 0.796 nan 8.290 nan 0.000 0.530 198 D N 0.740 121.142 120.400 0.003 0.000 2.352 198 D HA 0.620 5.265 4.640 0.007 0.000 0.245 198 D C 1.006 177.479 176.300 0.289 0.000 1.224 198 D CA 0.526 54.596 54.000 0.116 0.000 0.879 198 D CB 0.620 41.450 40.800 0.050 0.000 1.057 198 D HN 0.553 nan 8.370 nan 0.000 0.491 199 A N 2.998 125.981 122.820 0.271 0.000 2.460 199 A HA 0.104 4.429 4.320 0.007 0.000 0.258 199 A C 1.753 179.367 177.584 0.050 0.000 1.300 199 A CA 0.248 52.403 52.037 0.197 0.000 0.913 199 A CB -0.347 18.784 19.000 0.219 0.000 1.031 199 A HN 0.526 nan 8.150 nan 0.000 0.512 200 S N -0.083 115.637 115.700 0.034 0.000 2.474 200 S HA -0.106 4.369 4.470 0.007 0.000 0.235 200 S C 1.559 176.115 174.600 -0.073 0.000 0.997 200 S CA 1.205 59.411 58.200 0.011 0.000 0.949 200 S CB -0.981 62.241 63.200 0.036 0.000 0.766 200 S HN 1.010 nan 8.310 nan 0.000 0.517 201 V N -2.794 116.965 119.914 -0.259 0.000 3.217 201 V HA 0.345 4.469 4.120 0.007 0.000 0.264 201 V C 0.598 176.483 176.094 -0.347 0.000 1.135 201 V CA 0.286 62.356 62.300 -0.383 0.000 1.142 201 V CB -1.401 30.028 31.823 -0.657 0.000 0.754 201 V HN 0.361 nan 8.190 nan 0.000 0.484 202 F N 1.575 121.467 119.950 -0.098 0.000 2.759 202 F HA 0.630 5.160 4.527 0.005 0.000 0.322 202 F C 1.047 176.914 175.800 0.111 0.000 1.199 202 F CA -0.350 57.509 58.000 -0.236 0.000 1.272 202 F CB -0.236 38.382 39.000 -0.636 0.000 1.467 202 F HN 0.125 nan 8.300 nan 0.000 0.561 203 S N -0.244 115.641 115.700 0.308 0.000 2.505 203 S HA 0.168 4.643 4.470 0.007 0.000 0.273 203 S C 1.525 176.264 174.600 0.231 0.000 1.123 203 S CA -0.470 57.869 58.200 0.232 0.000 1.006 203 S CB 0.484 63.767 63.200 0.139 0.000 1.243 203 S HN 0.368 nan 8.310 nan 0.000 0.498 204 D N 0.802 121.280 120.400 0.130 0.000 2.133 204 D HA -0.136 4.508 4.640 0.007 0.000 0.195 204 D C 1.702 178.035 176.300 0.054 0.000 0.997 204 D CA 1.423 55.465 54.000 0.070 0.000 0.840 204 D CB -0.381 40.445 40.800 0.044 0.000 0.947 204 D HN 0.450 nan 8.370 nan 0.000 0.452 205 E N 0.843 121.106 120.200 0.105 0.000 2.051 205 E HA -0.148 4.206 4.350 0.007 0.000 0.192 205 E C 1.893 178.532 176.600 0.064 0.000 0.991 205 E CA 0.909 57.370 56.400 0.101 0.000 0.799 205 E CB -0.449 29.354 29.700 0.172 0.000 0.748 205 E HN 0.513 nan 8.360 nan 0.000 0.449 206 W N 0.810 122.068 121.300 -0.069 0.000 2.358 206 W HA -0.206 4.459 4.660 0.008 0.000 0.303 206 W C 1.401 177.736 176.519 -0.306 0.000 1.208 206 W CA 1.006 58.125 57.345 -0.378 0.000 1.274 206 W CB -0.499 28.891 29.460 -0.118 0.000 1.138 206 W HN 0.093 nan 8.180 nan 0.000 0.515 207 L N 0.732 121.702 121.223 -0.421 0.000 2.079 207 L HA -0.279 4.065 4.340 0.007 0.000 0.210 207 L C 2.939 179.531 176.870 -0.465 0.000 1.081 207 L CA 1.938 56.448 54.840 -0.549 0.000 0.752 207 L CB -0.920 41.008 42.059 -0.218 0.000 0.896 207 L HN 0.150 nan 8.230 nan 0.000 0.433 208 Q N -0.367 119.249 119.800 -0.307 0.000 2.096 208 Q HA -0.155 4.190 4.340 0.007 0.000 0.197 208 Q C 2.313 178.131 176.000 -0.303 0.000 0.964 208 Q CA 1.301 56.958 55.803 -0.243 0.000 0.838 208 Q CB 0.040 28.696 28.738 -0.136 0.000 0.906 208 Q HN 0.509 nan 8.270 nan 0.000 0.444 209 A N 0.871 123.479 122.820 -0.354 0.000 1.877 209 A HA -0.187 4.137 4.320 0.007 0.000 0.216 209 A C 1.954 179.241 177.584 -0.495 0.000 1.186 209 A CA 1.332 53.151 52.037 -0.363 0.000 0.620 209 A CB -0.676 18.113 19.000 -0.352 0.000 0.822 209 A HN 0.497 nan 8.150 nan 0.000 0.443 210 I N -0.072 120.027 120.570 -0.785 0.000 2.286 210 I HA -0.163 4.012 4.170 0.007 0.000 0.248 210 I C 2.505 178.294 176.117 -0.546 0.000 1.115 210 I CA 1.284 62.099 61.300 -0.810 0.000 1.392 210 I CB -0.427 36.778 38.000 -1.327 0.000 1.065 210 I HN 0.281 nan 8.210 nan 0.000 0.418 211 A N 0.107 122.642 122.820 -0.474 0.000 1.930 211 A HA -0.174 4.151 4.320 0.007 0.000 0.217 211 A C 2.127 179.534 177.584 -0.295 0.000 1.175 211 A CA 1.707 53.544 52.037 -0.333 0.000 0.627 211 A CB -0.781 18.055 19.000 -0.273 0.000 0.815 211 A HN 0.526 nan 8.150 nan 0.000 0.443 212 N N 0.093 118.610 118.700 -0.305 0.000 2.270 212 N HA -0.092 4.653 4.740 0.007 0.000 0.181 212 N C 1.714 177.004 175.510 -0.367 0.000 1.016 212 N CA 1.403 54.284 53.050 -0.282 0.000 0.870 212 N CB -0.249 38.097 38.487 -0.235 0.000 0.979 212 N HN 0.264 nan 8.380 nan 0.000 0.431 213 V N 1.749 121.397 119.914 -0.444 0.000 2.343 213 V HA -0.161 3.963 4.120 0.007 0.000 0.247 213 V C 2.420 178.082 176.094 -0.720 0.000 1.051 213 V CA 1.141 63.040 62.300 -0.668 0.000 1.036 213 V CB -0.405 31.003 31.823 -0.692 0.000 0.654 213 V HN 0.220 nan 8.190 nan 0.000 0.451 214 L N -0.184 120.772 121.223 -0.446 0.000 2.027 214 L HA -0.196 4.149 4.340 0.007 0.000 0.206 214 L C 2.608 179.384 176.870 -0.157 0.000 1.074 214 L CA 1.944 56.637 54.840 -0.245 0.000 0.745 214 L CB -0.623 41.325 42.059 -0.186 0.000 0.898 214 L HN 0.310 nan 8.230 nan 0.000 0.433 215 K N -0.266 120.017 120.400 -0.195 0.000 2.057 215 K HA -0.175 4.150 4.320 0.007 0.000 0.207 215 K C 1.973 178.483 176.600 -0.150 0.000 1.049 215 K CA 1.959 58.160 56.287 -0.143 0.000 0.931 215 K CB -0.048 32.361 32.500 -0.152 0.000 0.714 215 K HN 0.223 nan 8.250 nan 0.000 0.440 216 T N 1.021 115.408 114.554 -0.278 0.000 2.777 216 T HA -0.079 4.276 4.350 0.007 0.000 0.266 216 T C 1.572 176.225 174.700 -0.079 0.000 1.040 216 T CA 0.990 62.848 62.100 -0.403 0.000 1.141 216 T CB -0.236 68.162 68.868 -0.784 0.000 0.868 216 T HN 0.099 nan 8.240 nan 0.000 0.444 217 F N 1.887 121.760 119.950 -0.128 0.000 2.102 217 F HA 0.028 4.560 4.527 0.008 0.000 0.298 217 F C 2.295 178.098 175.800 0.005 0.000 1.105 217 F CA 0.655 58.660 58.000 0.009 0.000 1.239 217 F CB -0.824 38.178 39.000 0.003 0.000 0.991 217 F HN 0.147 nan 8.300 nan 0.000 0.474 218 K N 0.135 120.638 120.400 0.171 0.000 2.057 218 K HA -0.191 4.134 4.320 0.007 0.000 0.207 218 K C 1.924 178.569 176.600 0.075 0.000 1.049 218 K CA 1.641 57.978 56.287 0.085 0.000 0.931 218 K CB -0.274 32.246 32.500 0.034 0.000 0.714 218 K HN 0.295 nan 8.250 nan 0.000 0.440 219 E N 0.474 120.712 120.200 0.064 0.000 2.085 219 E HA -0.187 4.167 4.350 0.007 0.000 0.194 219 E C 1.761 178.436 176.600 0.125 0.000 0.994 219 E CA 0.874 57.322 56.400 0.080 0.000 0.801 219 E CB 0.100 29.855 29.700 0.091 0.000 0.743 219 E HN 0.211 nan 8.360 nan 0.000 0.453 220 Q N 0.221 120.118 119.800 0.161 0.000 2.415 220 Q HA -0.027 4.318 4.340 0.007 0.000 0.206 220 Q C 1.276 177.428 176.000 0.253 0.000 0.946 220 Q CA 0.554 56.505 55.803 0.247 0.000 0.951 220 Q CB 0.332 29.304 28.738 0.390 0.000 1.026 220 Q HN 0.434 nan 8.270 nan 0.000 0.510 221 Q N 0.142 120.043 119.800 0.169 0.000 2.389 221 Q HA 0.074 4.418 4.340 0.007 0.000 0.204 221 Q C -0.263 175.830 176.000 0.155 0.000 0.944 221 Q CA -0.126 55.760 55.803 0.138 0.000 0.908 221 Q CB 0.301 29.061 28.738 0.038 0.000 1.002 221 Q HN 0.239 nan 8.270 nan 0.000 0.493 222 R N 0.433 121.010 120.500 0.129 0.000 3.251 222 R HA -0.241 4.104 4.340 0.007 0.000 0.249 222 R C 0.287 176.615 176.300 0.046 0.000 0.949 222 R CA 0.539 56.691 56.100 0.088 0.000 0.645 222 R CB -1.215 29.146 30.300 0.102 0.000 1.065 222 R HN 0.296 nan 8.270 nan 0.000 0.452 223 K N -0.084 120.331 120.400 0.026 0.000 2.137 223 K HA -0.045 4.280 4.320 0.007 0.000 0.202 223 K C 1.132 177.725 176.600 -0.012 0.000 1.052 223 K CA 0.998 57.285 56.287 -0.001 0.000 0.961 223 K CB 0.161 32.656 32.500 -0.009 0.000 0.741 223 K HN 0.180 nan 8.250 nan 0.000 0.452 224 D N 1.104 121.497 120.400 -0.010 0.000 2.183 224 D HA -0.057 4.588 4.640 0.007 0.000 0.205 224 D C -0.083 176.196 176.300 -0.035 0.000 0.962 224 D CA 1.119 55.107 54.000 -0.021 0.000 0.849 224 D CB 0.134 40.924 40.800 -0.017 0.000 0.978 224 D HN 0.307 nan 8.370 nan 0.000 0.488 225 D N -1.553 118.822 120.400 -0.042 0.000 2.947 225 D HA 0.341 4.985 4.640 0.007 0.000 0.224 225 D C 0.203 176.449 176.300 -0.089 0.000 1.230 225 D CA -0.807 53.145 54.000 -0.080 0.000 0.871 225 D CB 1.400 42.131 40.800 -0.115 0.000 1.671 225 D HN -0.113 nan 8.370 nan 0.000 0.507 226 A N 1.940 124.696 122.820 -0.106 0.000 2.178 226 A HA -0.144 4.181 4.320 0.007 0.000 0.218 226 A C 1.397 178.884 177.584 -0.162 0.000 1.157 226 A CA 1.190 53.173 52.037 -0.089 0.000 0.689 226 A CB -0.272 18.689 19.000 -0.066 0.000 0.787 226 A HN 0.547 nan 8.150 nan 0.000 0.465 227 K N -1.824 118.368 120.400 -0.345 0.000 2.786 227 K HA 0.485 4.810 4.320 0.007 0.000 0.224 227 K C 0.982 177.439 176.600 -0.238 0.000 1.089 227 K CA 0.384 56.267 56.287 -0.674 0.000 1.162 227 K CB -0.136 31.372 32.500 -1.653 0.000 1.585 227 K HN 0.588 nan 8.250 nan 0.000 0.466 228 G N 0.654 109.312 108.800 -0.236 0.000 2.498 228 G HA2 -0.136 3.828 3.960 0.007 0.000 0.651 228 G HA3 -0.136 3.828 3.960 0.007 0.000 0.651 228 G C -2.312 172.719 174.900 0.218 0.000 1.284 228 G CA -0.326 44.806 45.100 0.052 0.000 0.950 228 G HN 0.177 nan 8.290 nan 0.000 0.511 229 P HA 0.030 nan 4.420 nan 0.000 0.225 229 P C 0.328 177.658 177.300 0.049 0.000 1.156 229 P CA 1.089 64.269 63.100 0.132 0.000 0.787 229 P CB 0.188 31.964 31.700 0.127 0.000 0.802 230 Y N 1.407 121.608 120.300 -0.166 0.000 2.335 230 Y HA 0.512 5.067 4.550 0.008 0.000 0.339 230 Y C 0.158 175.984 175.900 -0.125 0.000 0.987 230 Y CA -0.994 56.881 58.100 -0.374 0.000 1.140 230 Y CB 0.906 38.811 38.460 -0.925 0.000 1.173 230 Y HN -0.264 nan 8.280 nan 0.000 0.486 231 R N 6.196 126.188 120.500 -0.846 0.000 2.621 231 R HA 0.554 4.898 4.340 0.007 0.000 0.284 231 R C -2.511 173.309 176.300 -0.800 0.000 0.998 231 R CA -0.696 54.842 56.100 -0.936 0.000 0.895 231 R CB 1.460 31.052 30.300 -1.180 0.000 1.195 231 R HN 0.698 nan 8.270 nan 0.000 0.450 232 F N 2.570 122.106 119.950 -0.691 0.000 2.604 232 F HA 0.415 4.946 4.527 0.007 0.000 0.316 232 F C -1.497 174.179 175.800 -0.206 0.000 1.136 232 F CA -0.151 57.610 58.000 -0.398 0.000 0.989 232 F CB 2.087 40.974 39.000 -0.188 0.000 1.258 232 F HN 0.524 nan 8.300 nan 0.000 0.451 233 Q N 4.705 124.134 119.800 -0.618 0.000 2.482 233 Q HA 0.569 4.913 4.340 0.007 0.000 0.286 233 Q C -1.674 173.982 176.000 -0.574 0.000 1.007 233 Q CA -1.315 54.290 55.803 -0.331 0.000 0.801 233 Q CB 3.755 32.351 28.738 -0.237 0.000 1.455 233 Q HN 0.754 nan 8.270 nan 0.000 0.398 234 R N 0.948 121.307 120.500 -0.235 0.000 2.566 234 R HA 0.290 4.635 4.340 0.007 0.000 0.271 234 R C -1.698 174.566 176.300 -0.059 0.000 1.071 234 R CA -0.667 55.322 56.100 -0.185 0.000 0.915 234 R CB 1.725 31.952 30.300 -0.122 0.000 1.228 234 R HN 0.516 nan 8.270 nan 0.000 0.449 235 K N 3.138 123.516 120.400 -0.035 0.000 2.262 235 K HA 0.161 4.485 4.320 0.007 0.000 0.288 235 K C -1.207 175.414 176.600 0.035 0.000 1.090 235 K CA 0.269 56.556 56.287 -0.001 0.000 0.918 235 K CB 0.866 33.367 32.500 0.000 0.000 1.139 235 K HN 0.635 nan 8.250 nan 0.000 0.462 236 T N 1.069 115.643 114.554 0.033 0.000 2.792 236 T HA 0.132 4.487 4.350 0.007 0.000 0.303 236 T C 0.211 174.933 174.700 0.036 0.000 1.310 236 T CA -0.680 61.450 62.100 0.049 0.000 1.007 236 T CB 1.241 70.136 68.868 0.045 0.000 1.335 236 T HN 0.665 nan 8.240 nan 0.000 0.504 237 E N 1.256 121.478 120.200 0.036 0.000 2.474 237 E HA 0.094 4.448 4.350 0.007 0.000 0.194 237 E C 0.190 176.800 176.600 0.017 0.000 1.041 237 E CA -0.071 56.343 56.400 0.022 0.000 0.874 237 E CB 0.175 29.885 29.700 0.018 0.000 0.914 237 E HN 0.452 nan 8.360 nan 0.000 0.498 238 R N 1.162 121.675 120.500 0.022 0.000 2.235 238 R HA 0.402 4.746 4.340 0.007 0.000 0.338 238 R C 0.980 177.300 176.300 0.034 0.000 1.087 238 R CA 0.341 56.450 56.100 0.016 0.000 0.948 238 R CB 1.011 31.313 30.300 0.003 0.000 1.099 238 R HN 0.112 nan 8.270 nan 0.000 0.483 239 A N 4.072 126.911 122.820 0.031 0.000 1.971 239 A HA -0.183 4.142 4.320 0.007 0.000 0.222 239 A C 1.578 179.197 177.584 0.059 0.000 1.182 239 A CA 1.438 53.499 52.037 0.039 0.000 0.649 239 A CB -0.315 18.703 19.000 0.031 0.000 0.818 239 A HN 0.664 nan 8.150 nan 0.000 0.458 240 L N -0.837 120.429 121.223 0.071 0.000 2.612 240 L HA 0.086 4.430 4.340 0.007 0.000 0.230 240 L C 0.442 177.438 176.870 0.209 0.000 1.140 240 L CA 0.071 54.975 54.840 0.108 0.000 0.896 240 L CB -0.140 41.979 42.059 0.101 0.000 1.065 240 L HN 0.165 nan 8.230 nan 0.000 0.447 241 D N -0.110 120.393 120.400 0.171 0.000 2.368 241 D HA 0.134 4.778 4.640 0.007 0.000 0.218 241 D C 0.457 176.944 176.300 0.313 0.000 1.112 241 D CA 0.434 54.545 54.000 0.186 0.000 0.834 241 D CB 0.784 41.604 40.800 0.034 0.000 0.953 241 D HN 0.172 nan 8.370 nan 0.000 0.505 245 N N 1.383 120.118 118.700 0.059 0.000 2.725 245 N HA -0.171 4.573 4.740 0.007 0.000 0.251 245 N C -0.209 175.385 175.510 0.140 0.000 1.031 245 N CA 1.473 54.590 53.050 0.110 0.000 0.720 245 N CB -1.107 37.470 38.487 0.150 0.000 0.930 245 N HN 1.007 nan 8.380 nan 0.000 0.543 246 D N -1.445 118.979 120.400 0.040 0.000 2.981 246 D HA -0.183 4.461 4.640 0.007 0.000 0.223 246 D C 1.035 177.171 176.300 -0.273 0.000 1.151 246 D CA 2.617 56.592 54.000 -0.041 0.000 0.827 246 D CB -1.349 39.497 40.800 0.077 0.000 1.101 246 D HN 0.938 nan 8.370 nan 0.000 0.426 247 G N -2.278 106.382 108.800 -0.234 0.000 2.175 247 G HA2 -0.340 3.625 3.960 0.007 0.000 0.244 247 G HA3 -0.340 3.625 3.960 0.007 0.000 0.244 247 G C 0.814 175.447 174.900 -0.445 0.000 0.982 247 G CA 0.356 45.231 45.100 -0.375 0.000 0.641 247 G HN 0.394 nan 8.290 nan 0.000 0.527 248 W N 0.698 122.003 121.300 0.008 0.000 3.114 248 W HA 0.480 5.145 4.660 0.007 0.000 0.279 248 W C 1.610 178.146 176.519 0.030 0.000 1.277 248 W CA 0.726 58.083 57.345 0.020 0.000 1.630 248 W CB 0.506 29.974 29.460 0.013 0.000 1.087 248 W HN 1.123 nan 8.180 nan 0.000 0.637 249 G N 1.317 110.222 108.800 0.174 0.000 2.796 249 G HA2 -0.265 3.699 3.960 0.007 0.000 0.571 249 G HA3 -0.265 3.699 3.960 0.007 0.000 0.571 249 G C -0.459 174.501 174.900 0.101 0.000 1.370 249 G CA -0.796 44.357 45.100 0.090 0.000 0.856 249 G HN 0.233 nan 8.290 nan 0.000 0.538 250 N N 2.353 121.086 118.700 0.056 0.000 2.492 250 N HA 0.376 5.120 4.740 0.007 0.000 0.262 250 N C -1.820 173.741 175.510 0.085 0.000 1.202 250 N CA -0.519 52.573 53.050 0.071 0.000 0.926 250 N CB 0.757 39.297 38.487 0.088 0.000 1.078 250 N HN 0.540 nan 8.380 nan 0.000 0.454 251 P HA -0.027 nan 4.420 nan 0.000 0.268 251 P C -0.715 176.734 177.300 0.249 0.000 1.208 251 P CA -0.033 63.158 63.100 0.151 0.000 0.777 251 P CB 0.712 32.496 31.700 0.140 0.000 0.875 252 V N -1.563 118.459 119.914 0.182 0.000 2.962 252 V HA 0.552 4.677 4.120 0.007 0.000 0.313 252 V C -0.381 175.608 176.094 -0.174 0.000 1.099 252 V CA -1.252 61.021 62.300 -0.045 0.000 0.971 252 V CB 2.093 33.554 31.823 -0.603 0.000 1.028 252 V HN 0.399 nan 8.190 nan 0.000 0.430 253 K N 3.995 124.097 120.400 -0.497 0.000 2.253 253 K HA 0.487 4.812 4.320 0.007 0.000 0.277 253 K C -2.408 174.102 176.600 -0.150 0.000 1.053 253 K CA -2.258 53.654 56.287 -0.625 0.000 0.892 253 K CB 1.506 33.384 32.500 -1.037 0.000 1.102 253 K HN 0.649 nan 8.250 nan 0.000 0.469 254 P HA -0.043 nan 4.420 nan 0.000 0.252 254 P C 0.526 177.741 177.300 -0.141 0.000 1.635 254 P CA 0.090 63.181 63.100 -0.016 0.000 1.206 254 P CB -0.140 31.547 31.700 -0.022 0.000 1.911 255 V N -1.165 118.583 119.914 -0.278 0.000 3.649 255 V HA 0.397 4.522 4.120 0.007 0.000 0.275 255 V C 1.482 177.392 176.094 -0.306 0.000 1.281 255 V CA 0.837 62.912 62.300 -0.374 0.000 1.143 255 V CB -0.672 30.637 31.823 -0.857 0.000 0.892 255 V HN 0.499 nan 8.190 nan 0.000 0.441 256 G N 0.095 108.701 108.800 -0.324 0.000 2.255 256 G HA2 -0.170 3.794 3.960 0.007 0.000 0.196 256 G HA3 -0.170 3.794 3.960 0.007 0.000 0.196 256 G C -0.031 174.644 174.900 -0.375 0.000 0.998 256 G CA -0.031 44.912 45.100 -0.261 0.000 0.656 256 G HN 0.464 nan 8.290 nan 0.000 0.490 257 L N 1.099 121.898 121.223 -0.706 0.000 2.466 257 L HA 0.576 4.921 4.340 0.007 0.000 0.257 257 L C 0.833 177.360 176.870 -0.572 0.000 1.189 257 L CA -0.631 53.711 54.840 -0.831 0.000 0.813 257 L CB 0.742 41.957 42.059 -1.407 0.000 1.118 257 L HN 0.069 nan 8.230 nan 0.000 0.471 258 I N 1.195 121.601 120.570 -0.272 0.000 2.336 258 I HA 0.322 4.497 4.170 0.007 0.000 0.292 258 I C 0.321 176.632 176.117 0.323 0.000 0.991 258 I CA -0.373 60.939 61.300 0.020 0.000 1.227 258 I CB 1.624 39.526 38.000 -0.162 0.000 1.366 258 I HN 0.593 nan 8.210 nan 0.000 0.466 259 A N 4.671 127.787 122.820 0.494 0.000 2.388 259 A HA 0.475 4.800 4.320 0.007 0.000 0.257 259 A C 0.056 177.850 177.584 0.350 0.000 1.095 259 A CA -0.135 52.143 52.037 0.402 0.000 0.791 259 A CB 0.674 19.837 19.000 0.271 0.000 1.029 259 A HN 0.623 nan 8.150 nan 0.000 0.489 260 S N 1.286 117.048 115.700 0.104 0.000 2.596 260 S HA 0.511 4.985 4.470 0.007 0.000 0.318 260 S C 0.938 175.458 174.600 -0.135 0.000 1.097 260 S CA -0.026 58.054 58.200 -0.201 0.000 1.080 260 S CB 1.025 64.050 63.200 -0.293 0.000 0.991 260 S HN 1.342 nan 8.310 nan 0.000 0.471 261 A N 4.770 127.553 122.820 -0.063 0.000 1.902 261 A HA 0.237 4.562 4.320 0.007 0.000 0.217 261 A C 0.176 177.457 177.584 -0.503 0.000 1.181 261 A CA 1.181 53.160 52.037 -0.097 0.000 0.623 261 A CB -0.284 18.868 19.000 0.253 0.000 0.818 261 A HN 0.706 nan 8.150 nan 0.000 0.443 262 F N -1.980 117.891 119.950 -0.131 0.000 2.593 262 F HA 0.597 5.129 4.527 0.007 0.000 0.320 262 F C 0.556 176.287 175.800 -0.116 0.000 1.060 262 F CA -0.984 56.954 58.000 -0.103 0.000 0.940 262 F CB 1.608 40.542 39.000 -0.109 0.000 1.268 262 F HN -0.084 nan 8.300 nan 0.000 0.475 263 R N 1.757 122.349 120.500 0.154 0.000 2.553 263 R HA 0.312 4.657 4.340 0.007 0.000 0.263 263 R C -1.816 174.565 176.300 0.134 0.000 1.066 263 R CA -1.618 54.543 56.100 0.102 0.000 1.135 263 R CB 0.344 30.729 30.300 0.141 0.000 1.148 263 R HN 0.304 nan 8.270 nan 0.000 0.558 264 P HA -0.137 nan 4.420 nan 0.000 0.236 264 P C 0.376 177.780 177.300 0.174 0.000 1.172 264 P CA 1.145 64.361 63.100 0.194 0.000 0.759 264 P CB 0.181 32.033 31.700 0.253 0.000 0.843 265 S N -2.088 113.670 115.700 0.097 0.000 2.575 265 S HA 0.083 4.558 4.470 0.007 0.000 0.215 265 S C 0.638 175.257 174.600 0.032 0.000 0.966 265 S CA -0.014 58.176 58.200 -0.017 0.000 0.911 265 S CB -0.618 62.507 63.200 -0.126 0.000 0.780 265 S HN -0.062 nan 8.310 nan 0.000 0.514 266 D N 0.672 121.163 120.400 0.150 0.000 3.006 266 D HA -0.101 4.544 4.640 0.007 0.000 0.205 266 D C -1.151 175.310 176.300 0.269 0.000 1.075 266 D CA 1.304 55.411 54.000 0.178 0.000 1.000 266 D CB -1.581 39.336 40.800 0.195 0.000 1.097 266 D HN 0.493 nan 8.370 nan 0.000 0.426 267 D N 0.050 120.637 120.400 0.312 0.000 2.225 267 D HA 0.558 5.203 4.640 0.007 0.000 0.249 267 D C 0.656 177.154 176.300 0.331 0.000 1.052 267 D CA -0.128 54.068 54.000 0.327 0.000 0.909 267 D CB 1.070 41.997 40.800 0.212 0.000 1.186 267 D HN 0.167 nan 8.370 nan 0.000 0.431 268 A N 1.375 124.323 122.820 0.214 0.000 2.462 268 A HA 0.391 4.715 4.320 0.007 0.000 0.243 268 A C 0.741 178.243 177.584 -0.136 0.000 1.076 268 A CA -0.285 51.610 52.037 -0.237 0.000 0.773 268 A CB -0.138 18.694 19.000 -0.281 0.000 1.010 268 A HN 0.560 nan 8.150 nan 0.000 0.493 269 T N 0.033 114.464 114.554 -0.204 0.000 2.904 269 T HA 0.392 4.747 4.350 0.007 0.000 0.290 269 T C 1.022 175.641 174.700 -0.136 0.000 1.018 269 T CA 0.243 62.280 62.100 -0.105 0.000 1.075 269 T CB 1.040 69.847 68.868 -0.101 0.000 0.986 269 T HN 0.496 nan 8.240 nan 0.000 0.523 270 T N 0.625 115.078 114.554 -0.167 0.000 2.901 270 T HA 0.216 4.571 4.350 0.007 0.000 0.252 270 T C -0.028 174.431 174.700 -0.403 0.000 1.035 270 T CA 0.660 62.542 62.100 -0.363 0.000 1.142 270 T CB -0.245 68.275 68.868 -0.579 0.000 0.869 270 T HN 0.630 nan 8.240 nan 0.000 0.442 271 F N 1.517 121.475 119.950 0.013 0.000 2.449 271 F HA 0.370 4.901 4.527 0.007 0.000 0.342 271 F C 1.335 177.084 175.800 -0.085 0.000 1.127 271 F CA -1.068 56.914 58.000 -0.030 0.000 0.975 271 F CB 1.723 40.741 39.000 0.029 0.000 1.146 271 F HN -0.118 nan 8.300 nan 0.000 0.444 272 Q N 1.953 121.742 119.800 -0.018 0.000 2.291 272 Q HA -0.091 4.253 4.340 0.007 0.000 0.206 272 Q C 0.029 176.008 176.000 -0.035 0.000 0.976 272 Q CA 0.985 56.728 55.803 -0.100 0.000 0.875 272 Q CB -0.019 28.632 28.738 -0.146 0.000 0.927 272 Q HN 0.445 nan 8.270 nan 0.000 0.450 273 F N 1.420 121.394 119.950 0.040 0.000 2.651 273 F HA 0.148 4.679 4.527 0.008 0.000 0.347 273 F C 0.364 176.124 175.800 -0.067 0.000 1.284 273 F CA -0.761 57.221 58.000 -0.030 0.000 1.175 273 F CB -0.443 38.529 39.000 -0.046 0.000 1.542 273 F HN 0.019 nan 8.300 nan 0.000 0.661 274 L N 3.199 124.443 121.223 0.036 0.000 2.530 274 L HA 0.018 4.362 4.340 0.007 0.000 0.273 274 L C 1.212 178.004 176.870 -0.130 0.000 1.141 274 L CA -0.106 54.642 54.840 -0.153 0.000 0.905 274 L CB 0.823 42.758 42.059 -0.208 0.000 1.202 274 L HN 0.392 nan 8.230 nan 0.000 0.473 275 V N 6.630 126.468 119.914 -0.127 0.000 2.261 275 V HA -0.162 3.962 4.120 0.007 0.000 0.246 275 V C -0.531 175.605 176.094 0.069 0.000 1.047 275 V CA 1.844 64.131 62.300 -0.021 0.000 1.015 275 V CB -1.544 30.334 31.823 0.093 0.000 0.642 275 V HN 0.775 nan 8.190 nan 0.000 0.446 276 P HA -0.121 nan 4.420 nan 0.000 0.215 276 P C 1.836 179.191 177.300 0.091 0.000 1.153 276 P CA 1.774 64.925 63.100 0.085 0.000 0.853 276 P CB -0.079 31.644 31.700 0.038 0.000 0.788 277 S N -0.442 115.264 115.700 0.011 0.000 2.402 277 S HA -0.078 4.397 4.470 0.007 0.000 0.229 277 S C 1.947 176.535 174.600 -0.020 0.000 1.021 277 S CA 0.802 59.023 58.200 0.035 0.000 0.974 277 S CB -0.869 62.297 63.200 -0.057 0.000 0.800 277 S HN 0.239 nan 8.310 nan 0.000 0.484 278 N N 0.423 119.068 118.700 -0.092 0.000 2.188 278 N HA -0.014 4.731 4.740 0.007 0.000 0.184 278 N C 1.338 176.746 175.510 -0.169 0.000 1.018 278 N CA 0.968 53.898 53.050 -0.200 0.000 0.858 278 N CB -0.241 38.088 38.487 -0.265 0.000 0.989 278 N HN 0.309 nan 8.380 nan 0.000 0.426 279 F N 0.629 120.518 119.950 -0.101 0.000 2.134 279 F HA -0.131 4.400 4.527 0.007 0.000 0.299 279 F C 2.164 177.967 175.800 0.004 0.000 1.097 279 F CA 0.770 58.716 58.000 -0.090 0.000 1.264 279 F CB -0.475 38.440 39.000 -0.142 0.000 1.001 279 F HN -0.002 nan 8.300 nan 0.000 0.479 280 F N 0.615 120.575 119.950 0.017 0.000 2.216 280 F HA -0.079 4.452 4.527 0.007 0.000 0.300 280 F C 2.284 178.040 175.800 -0.073 0.000 1.085 280 F CA 0.895 58.851 58.000 -0.073 0.000 1.326 280 F CB -1.098 37.821 39.000 -0.134 0.000 1.027 280 F HN -0.060 nan 8.300 nan 0.000 0.497 281 A N -0.331 122.466 122.820 -0.038 0.000 1.898 281 A HA -0.094 4.231 4.320 0.007 0.000 0.216 281 A C 2.433 179.981 177.584 -0.060 0.000 1.181 281 A CA 1.753 53.697 52.037 -0.155 0.000 0.620 281 A CB -1.253 17.494 19.000 -0.421 0.000 0.819 281 A HN 0.189 nan 8.150 nan 0.000 0.442 282 V N -0.034 119.845 119.914 -0.057 0.000 2.233 282 V HA -0.270 3.854 4.120 0.007 0.000 0.247 282 V C 2.788 178.885 176.094 0.005 0.000 1.050 282 V CA 2.633 64.912 62.300 -0.035 0.000 1.010 282 V CB -1.382 30.413 31.823 -0.047 0.000 0.637 282 V HN 0.622 nan 8.190 nan 0.000 0.444 283 T N -0.348 114.230 114.554 0.040 0.000 2.746 283 T HA -0.183 4.171 4.350 0.007 0.000 0.267 283 T C 2.088 176.777 174.700 -0.019 0.000 1.039 283 T CA 1.804 63.918 62.100 0.024 0.000 1.142 283 T CB -0.308 68.599 68.868 0.066 0.000 0.866 283 T HN 0.488 nan 8.240 nan 0.000 0.444 284 S N 1.372 117.057 115.700 -0.025 0.000 2.368 284 S HA 0.061 4.536 4.470 0.007 0.000 0.224 284 S C 2.042 176.642 174.600 -0.001 0.000 1.029 284 S CA 0.768 58.932 58.200 -0.060 0.000 0.988 284 S CB -0.455 62.638 63.200 -0.177 0.000 0.838 284 S HN 0.350 nan 8.310 nan 0.000 0.462 285 L N 0.906 122.150 121.223 0.035 0.000 2.046 285 L HA -0.087 4.257 4.340 0.007 0.000 0.208 285 L C 2.707 179.588 176.870 0.019 0.000 1.077 285 L CA 1.230 56.099 54.840 0.049 0.000 0.747 285 L CB -0.382 41.721 42.059 0.073 0.000 0.896 285 L HN 0.217 nan 8.230 nan 0.000 0.432 286 R N -0.079 120.420 120.500 -0.002 0.000 2.115 286 R HA -0.138 4.206 4.340 0.007 0.000 0.230 286 R C 2.299 178.586 176.300 -0.023 0.000 1.111 286 R CA 1.100 57.196 56.100 -0.007 0.000 0.976 286 R CB -0.123 30.170 30.300 -0.012 0.000 0.870 286 R HN 0.336 nan 8.270 nan 0.000 0.445 287 K N 0.332 120.673 120.400 -0.099 0.000 2.025 287 K HA -0.058 4.266 4.320 0.007 0.000 0.207 287 K C 2.173 178.801 176.600 0.046 0.000 1.049 287 K CA 1.334 57.492 56.287 -0.215 0.000 0.933 287 K CB -0.140 32.058 32.500 -0.505 0.000 0.714 287 K HN 0.115 nan 8.250 nan 0.000 0.438 288 A N 1.532 124.405 122.820 0.089 0.000 1.940 288 A HA -0.155 4.169 4.320 0.007 0.000 0.219 288 A C 2.356 180.010 177.584 0.116 0.000 1.176 288 A CA 1.927 54.085 52.037 0.202 0.000 0.631 288 A CB -0.723 18.402 19.000 0.209 0.000 0.814 288 A HN 0.351 nan 8.150 nan 0.000 0.446 289 A N -0.453 122.402 122.820 0.059 0.000 1.902 289 A HA -0.204 4.121 4.320 0.007 0.000 0.217 289 A C 2.052 179.664 177.584 0.046 0.000 1.181 289 A CA 1.809 53.867 52.037 0.035 0.000 0.623 289 A CB -0.546 18.468 19.000 0.024 0.000 0.818 289 A HN 0.669 nan 8.150 nan 0.000 0.443 290 E N -0.256 119.997 120.200 0.089 0.000 2.110 290 E HA -0.168 4.187 4.350 0.007 0.000 0.193 290 E C 1.893 178.519 176.600 0.044 0.000 0.988 290 E CA 1.221 57.706 56.400 0.141 0.000 0.804 290 E CB -0.200 29.684 29.700 0.307 0.000 0.745 290 E HN 0.689 nan 8.360 nan 0.000 0.458 291 I N 0.780 121.294 120.570 -0.092 0.000 2.142 291 I HA -0.298 3.876 4.170 0.007 0.000 0.240 291 I C 2.445 178.364 176.117 -0.329 0.000 1.078 291 I CA 0.895 61.864 61.300 -0.552 0.000 1.343 291 I CB -0.228 37.218 38.000 -0.922 0.000 1.046 291 I HN 0.177 nan 8.210 nan 0.000 0.405 292 L N 0.457 121.637 121.223 -0.071 0.000 2.127 292 L HA -0.239 4.105 4.340 0.007 0.000 0.211 292 L C 2.300 179.152 176.870 -0.029 0.000 1.089 292 L CA 1.145 55.983 54.840 -0.002 0.000 0.757 292 L CB -0.672 41.391 42.059 0.007 0.000 0.899 292 L HN 0.370 nan 8.230 nan 0.000 0.434 293 N N -0.621 118.065 118.700 -0.024 0.000 2.132 293 N HA -0.121 4.623 4.740 0.007 0.000 0.187 293 N C 2.020 177.534 175.510 0.006 0.000 1.038 293 N CA 2.118 55.169 53.050 0.001 0.000 0.846 293 N CB -0.301 38.202 38.487 0.026 0.000 1.012 293 N HN 0.367 nan 8.380 nan 0.000 0.429 294 T N -1.255 113.309 114.554 0.017 0.000 2.904 294 T HA 0.028 4.382 4.350 0.007 0.000 0.267 294 T C 2.074 176.785 174.700 0.017 0.000 1.059 294 T CA 1.025 63.163 62.100 0.063 0.000 1.137 294 T CB -0.429 68.557 68.868 0.197 0.000 0.879 294 T HN -0.110 nan 8.240 nan 0.000 0.467 295 V N 2.392 122.234 119.914 -0.119 0.000 2.398 295 V HA 0.069 4.194 4.120 0.007 0.000 0.236 295 V C 2.427 178.492 176.094 -0.047 0.000 1.054 295 V CA 1.158 63.379 62.300 -0.132 0.000 1.060 295 V CB -0.470 31.111 31.823 -0.403 0.000 0.707 295 V HN 0.455 nan 8.190 nan 0.000 0.480 296 N N 1.548 120.222 118.700 -0.044 0.000 2.515 296 N HA -0.052 4.692 4.740 0.007 0.000 0.185 296 N C 0.336 175.853 175.510 0.011 0.000 1.109 296 N CA 0.337 53.401 53.050 0.024 0.000 0.903 296 N CB -0.174 38.362 38.487 0.082 0.000 0.969 296 N HN 0.562 nan 8.380 nan 0.000 0.450 297 R N 0.882 121.381 120.500 -0.001 0.000 3.092 297 R HA -0.184 4.161 4.340 0.007 0.000 0.245 297 R C -1.258 175.041 176.300 -0.001 0.000 0.881 297 R CA 0.855 56.958 56.100 0.004 0.000 0.614 297 R CB -2.698 27.610 30.300 0.013 0.000 1.128 297 R HN 0.242 nan 8.270 nan 0.000 0.483 298 K N 1.146 121.540 120.400 -0.010 0.000 2.679 298 K HA 0.226 4.550 4.320 0.007 0.000 0.188 298 K C -1.595 174.991 176.600 -0.023 0.000 1.055 298 K CA -1.844 54.431 56.287 -0.021 0.000 1.006 298 K CB 1.799 34.277 32.500 -0.036 0.000 1.317 298 K HN 0.104 nan 8.250 nan 0.000 0.584 299 P HA -0.259 nan 4.420 nan 0.000 0.217 299 P C 1.101 178.389 177.300 -0.020 0.000 1.148 299 P CA 1.265 64.358 63.100 -0.012 0.000 0.828 299 P CB 0.424 32.121 31.700 -0.006 0.000 0.783 300 A N 0.426 123.230 122.820 -0.027 0.000 1.841 300 A HA -0.124 4.201 4.320 0.007 0.000 0.214 300 A C 2.442 179.998 177.584 -0.046 0.000 1.195 300 A CA 1.270 53.287 52.037 -0.033 0.000 0.611 300 A CB -1.624 17.355 19.000 -0.035 0.000 0.835 300 A HN 0.183 nan 8.150 nan 0.000 0.443 301 L N -0.774 120.413 121.223 -0.061 0.000 2.083 301 L HA -0.151 4.194 4.340 0.007 0.000 0.209 301 L C 2.849 179.674 176.870 -0.076 0.000 1.083 301 L CA 1.231 56.019 54.840 -0.086 0.000 0.752 301 L CB -0.338 41.648 42.059 -0.122 0.000 0.899 301 L HN 0.438 nan 8.230 nan 0.000 0.433 302 A N -0.183 122.606 122.820 -0.052 0.000 1.902 302 A HA -0.275 4.050 4.320 0.007 0.000 0.217 302 A C 2.342 179.911 177.584 -0.024 0.000 1.181 302 A CA 1.916 53.934 52.037 -0.032 0.000 0.623 302 A CB -0.470 18.522 19.000 -0.013 0.000 0.818 302 A HN 0.410 nan 8.150 nan 0.000 0.443 303 K N -0.118 120.268 120.400 -0.023 0.000 2.097 303 K HA -0.187 4.137 4.320 0.007 0.000 0.206 303 K C 1.830 178.416 176.600 -0.023 0.000 1.049 303 K CA 1.635 57.911 56.287 -0.018 0.000 0.933 303 K CB -0.163 32.327 32.500 -0.017 0.000 0.717 303 K HN 0.644 nan 8.250 nan 0.000 0.442 304 E N -0.124 120.055 120.200 -0.034 0.000 2.110 304 E HA -0.199 4.156 4.350 0.007 0.000 0.193 304 E C 2.153 178.736 176.600 -0.029 0.000 0.988 304 E CA 1.312 57.690 56.400 -0.037 0.000 0.804 304 E CB -0.074 29.593 29.700 -0.055 0.000 0.745 304 E HN 0.393 nan 8.360 nan 0.000 0.458 305 C N 0.281 119.562 119.300 -0.033 0.000 2.453 305 C HA -0.093 4.371 4.460 0.007 0.000 0.277 305 C C 2.877 177.866 174.990 -0.001 0.000 1.262 305 C CA 1.089 60.097 59.018 -0.016 0.000 1.718 305 C CB -0.844 26.882 27.740 -0.023 0.000 2.031 305 C HN 0.505 nan 8.230 nan 0.000 0.480 306 T N 1.136 115.686 114.554 -0.005 0.000 2.746 306 T HA -0.110 4.245 4.350 0.007 0.000 0.267 306 T C 2.100 176.795 174.700 -0.008 0.000 1.039 306 T CA 1.631 63.730 62.100 -0.003 0.000 1.142 306 T CB -0.422 68.446 68.868 -0.000 0.000 0.866 306 T HN 0.626 nan 8.240 nan 0.000 0.444 307 A N 1.268 124.080 122.820 -0.012 0.000 1.902 307 A HA -0.014 4.310 4.320 0.007 0.000 0.217 307 A C 2.230 179.803 177.584 -0.019 0.000 1.181 307 A CA 1.269 53.296 52.037 -0.016 0.000 0.623 307 A CB -0.776 18.214 19.000 -0.017 0.000 0.818 307 A HN 0.408 nan 8.150 nan 0.000 0.443 308 L N -0.344 120.872 121.223 -0.012 0.000 2.093 308 L HA 0.002 4.346 4.340 0.007 0.000 0.208 308 L C 2.616 179.470 176.870 -0.027 0.000 1.085 308 L CA 2.032 56.866 54.840 -0.010 0.000 0.755 308 L CB -0.777 41.299 42.059 0.029 0.000 0.904 308 L HN 0.333 nan 8.230 nan 0.000 0.435 309 A N -0.712 122.097 122.820 -0.018 0.000 1.902 309 A HA -0.206 4.118 4.320 0.007 0.000 0.217 309 A C 1.973 179.527 177.584 -0.051 0.000 1.181 309 A CA 1.844 53.861 52.037 -0.034 0.000 0.623 309 A CB -0.809 18.182 19.000 -0.014 0.000 0.818 309 A HN 0.507 nan 8.150 nan 0.000 0.443 310 D N -0.636 119.741 120.400 -0.037 0.000 2.117 310 D HA -0.158 4.486 4.640 0.007 0.000 0.197 310 D C 1.898 178.165 176.300 -0.054 0.000 0.987 310 D CA 1.520 55.497 54.000 -0.038 0.000 0.829 310 D CB -0.385 40.401 40.800 -0.025 0.000 0.961 310 D HN 0.755 nan 8.370 nan 0.000 0.460 311 E N 0.543 120.709 120.200 -0.058 0.000 2.051 311 E HA -0.145 4.210 4.350 0.007 0.000 0.192 311 E C 2.032 178.568 176.600 -0.107 0.000 0.991 311 E CA 0.931 57.289 56.400 -0.071 0.000 0.799 311 E CB 0.121 29.781 29.700 -0.066 0.000 0.748 311 E HN 0.007 nan 8.360 nan 0.000 0.449 312 V N 1.373 121.208 119.914 -0.133 0.000 2.343 312 V HA -0.244 3.881 4.120 0.007 0.000 0.247 312 V C 2.454 178.420 176.094 -0.213 0.000 1.051 312 V CA 2.241 64.423 62.300 -0.197 0.000 1.036 312 V CB -0.629 31.064 31.823 -0.218 0.000 0.654 312 V HN 0.399 nan 8.190 nan 0.000 0.451 313 E N 0.008 120.106 120.200 -0.170 0.000 2.077 313 E HA -0.238 4.117 4.350 0.007 0.000 0.193 313 E C 2.232 178.758 176.600 -0.124 0.000 0.989 313 E CA 1.047 57.346 56.400 -0.169 0.000 0.800 313 E CB 0.047 29.690 29.700 -0.094 0.000 0.746 313 E HN 0.375 nan 8.360 nan 0.000 0.452 314 K N 0.298 120.647 120.400 -0.085 0.000 2.057 314 K HA -0.067 4.258 4.320 0.007 0.000 0.206 314 K C 2.038 178.610 176.600 -0.046 0.000 1.050 314 K CA 1.121 57.376 56.287 -0.054 0.000 0.935 314 K CB -0.508 31.968 32.500 -0.040 0.000 0.715 314 K HN 0.209 nan 8.250 nan 0.000 0.439 315 A N 1.260 124.048 122.820 -0.053 0.000 1.969 315 A HA -0.083 4.242 4.320 0.007 0.000 0.218 315 A C 2.323 179.925 177.584 0.030 0.000 1.169 315 A CA 1.021 53.078 52.037 0.032 0.000 0.635 315 A CB -0.535 18.413 19.000 -0.088 0.000 0.810 315 A HN 0.166 nan 8.150 nan 0.000 0.445 316 L N -0.721 120.429 121.223 -0.121 0.000 2.056 316 L HA -0.187 4.157 4.340 0.007 0.000 0.207 316 L C 2.496 179.350 176.870 -0.027 0.000 1.078 316 L CA 1.629 56.369 54.840 -0.167 0.000 0.749 316 L CB -0.381 41.384 42.059 -0.490 0.000 0.901 316 L HN 0.338 nan 8.230 nan 0.000 0.433 317 K N 0.523 120.910 120.400 -0.022 0.000 2.211 317 K HA -0.202 4.123 4.320 0.007 0.000 0.204 317 K C 1.681 178.272 176.600 -0.016 0.000 1.047 317 K CA 1.519 57.827 56.287 0.034 0.000 0.935 317 K CB -0.013 32.499 32.500 0.020 0.000 0.728 317 K HN 0.387 nan 8.250 nan 0.000 0.452 318 K N -1.910 118.430 120.400 -0.099 0.000 2.374 318 K HA 0.083 4.407 4.320 0.007 0.000 0.202 318 K C 0.605 176.931 176.600 -0.457 0.000 1.040 318 K CA 0.107 56.229 56.287 -0.274 0.000 1.085 318 K CB 0.427 32.695 32.500 -0.388 0.000 0.873 318 K HN 0.034 nan 8.250 nan 0.000 0.539 319 Y N -0.652 119.641 120.300 -0.012 0.000 2.494 319 Y HA 0.379 4.934 4.550 0.007 0.000 0.271 319 Y C 1.905 177.829 175.900 0.041 0.000 1.113 319 Y CA -0.056 58.043 58.100 -0.002 0.000 1.240 319 Y CB 1.112 39.548 38.460 -0.040 0.000 1.268 319 Y HN 0.200 nan 8.280 nan 0.000 0.510 320 A N 0.091 123.027 122.820 0.194 0.000 2.275 320 A HA 0.340 4.664 4.320 0.007 0.000 0.212 320 A C 0.226 177.981 177.584 0.286 0.000 1.201 320 A CA 0.229 52.402 52.037 0.226 0.000 0.843 320 A CB -0.326 18.790 19.000 0.192 0.000 0.873 320 A HN 0.028 nan 8.150 nan 0.000 0.492 321 V N -0.229 119.801 119.914 0.193 0.000 2.472 321 V HA 0.382 4.507 4.120 0.007 0.000 0.290 321 V C -0.171 175.961 176.094 0.062 0.000 1.037 321 V CA -0.754 61.621 62.300 0.124 0.000 0.908 321 V CB 1.070 32.931 31.823 0.063 0.000 0.985 321 V HN 0.395 nan 8.190 nan 0.000 0.454 322 C N 4.604 123.922 119.300 0.030 0.000 2.441 322 C HA 0.538 5.003 4.460 0.007 0.000 0.318 322 C C 0.087 175.076 174.990 -0.002 0.000 1.222 322 C CA -0.858 58.170 59.018 0.017 0.000 1.474 322 C CB 0.591 28.347 27.740 0.026 0.000 2.125 322 C HN 0.938 nan 8.230 nan 0.000 0.479 323 N N 3.276 121.974 118.700 -0.004 0.000 2.605 323 N HA 0.211 4.956 4.740 0.007 0.000 0.258 323 N C -0.499 175.018 175.510 0.012 0.000 1.156 323 N CA 0.183 53.233 53.050 -0.000 0.000 1.008 323 N CB -0.193 38.286 38.487 -0.014 0.000 1.354 323 N HN 0.814 nan 8.380 nan 0.000 0.509 324 H N 2.959 121.996 119.070 -0.055 0.000 2.848 324 H HA 0.106 4.666 4.556 0.008 0.000 0.317 324 H C -1.178 174.141 175.328 -0.014 0.000 1.046 324 H CA -1.518 54.505 56.048 -0.042 0.000 1.470 324 H CB 1.145 30.876 29.762 -0.052 0.000 1.483 324 H HN 0.431 nan 8.280 nan 0.000 0.548 325 P HA -0.166 nan 4.420 nan 0.000 0.222 325 P C 0.834 178.148 177.300 0.022 0.000 1.147 325 P CA 1.317 64.375 63.100 -0.069 0.000 0.790 325 P CB 0.420 32.038 31.700 -0.137 0.000 0.780 326 K N -1.227 119.307 120.400 0.223 0.000 2.262 326 K HA 0.019 4.343 4.320 0.007 0.000 0.200 326 K C 1.399 177.891 176.600 -0.180 0.000 1.058 326 K CA 0.427 56.724 56.287 0.017 0.000 0.974 326 K CB 0.140 32.617 32.500 -0.038 0.000 0.910 326 K HN 0.007 nan 8.250 nan 0.000 0.484 327 Y N 0.137 120.533 120.300 0.160 0.000 2.467 327 Y HA 0.292 4.846 4.550 0.008 0.000 0.250 327 Y C 0.913 176.803 175.900 -0.017 0.000 1.155 327 Y CA 0.167 58.256 58.100 -0.018 0.000 1.249 327 Y CB 1.206 39.570 38.460 -0.161 0.000 1.146 327 Y HN 0.312 nan 8.280 nan 0.000 0.524 328 G N 0.928 109.816 108.800 0.147 0.000 2.584 328 G HA2 -0.251 3.713 3.960 0.007 0.000 0.229 328 G HA3 -0.251 3.713 3.960 0.007 0.000 0.229 328 G C -0.609 174.316 174.900 0.042 0.000 1.320 328 G CA -0.921 44.219 45.100 0.066 0.000 0.891 328 G HN 0.130 nan 8.290 nan 0.000 0.573 329 K N 0.800 121.190 120.400 -0.016 0.000 2.436 329 K HA 0.405 4.729 4.320 0.007 0.000 0.282 329 K C 0.785 177.301 176.600 -0.140 0.000 1.044 329 K CA 0.928 57.174 56.287 -0.069 0.000 1.028 329 K CB 0.044 32.492 32.500 -0.088 0.000 0.919 329 K HN 0.666 nan 8.250 nan 0.000 0.474 330 I N -1.069 119.405 120.570 -0.161 0.000 3.239 330 I HA 0.411 4.585 4.170 0.007 0.000 0.314 330 I C -1.112 174.891 176.117 -0.190 0.000 1.126 330 I CA -1.395 59.771 61.300 -0.223 0.000 0.973 330 I CB 1.229 39.099 38.000 -0.216 0.000 1.252 330 I HN 0.244 nan 8.210 nan 0.000 0.463 331 Y N 2.023 122.362 120.300 0.064 0.000 2.313 331 Y HA 0.678 5.232 4.550 0.008 0.000 0.332 331 Y C 0.810 176.798 175.900 0.147 0.000 1.071 331 Y CA -0.489 57.694 58.100 0.139 0.000 1.169 331 Y CB 1.545 40.124 38.460 0.197 0.000 1.192 331 Y HN 0.733 nan 8.280 nan 0.000 0.487 332 A N 3.386 126.407 122.820 0.335 0.000 2.332 332 A HA 0.212 4.536 4.320 0.007 0.000 0.258 332 A C 0.714 178.517 177.584 0.364 0.000 1.087 332 A CA -0.294 51.918 52.037 0.292 0.000 0.802 332 A CB 0.089 19.237 19.000 0.247 0.000 1.042 332 A HN 0.946 nan 8.150 nan 0.000 0.489 333 F N -0.201 119.888 119.950 0.233 0.000 2.179 333 F HA 0.147 4.679 4.527 0.007 0.000 0.292 333 F C 0.798 176.720 175.800 0.204 0.000 1.089 333 F CA 1.274 59.400 58.000 0.208 0.000 1.295 333 F CB 0.270 39.383 39.000 0.188 0.000 1.041 333 F HN 0.657 nan 8.300 nan 0.000 0.487 334 E N -0.324 120.024 120.200 0.246 0.000 2.383 334 E HA 0.505 4.860 4.350 0.007 0.000 0.275 334 E C -1.458 175.359 176.600 0.362 0.000 0.918 334 E CA -0.961 55.560 56.400 0.202 0.000 0.764 334 E CB 2.930 32.762 29.700 0.221 0.000 1.252 334 E HN -0.023 nan 8.360 nan 0.000 0.449 335 V N -1.303 118.796 119.914 0.308 0.000 3.114 335 V HA 0.496 4.620 4.120 0.007 0.000 0.308 335 V C -0.690 175.514 176.094 0.183 0.000 1.168 335 V CA -0.769 61.654 62.300 0.205 0.000 1.015 335 V CB 2.037 33.983 31.823 0.205 0.000 1.050 335 V HN 0.839 nan 8.190 nan 0.000 0.433 336 D N -0.135 120.251 120.400 -0.023 0.000 2.433 336 D HA 0.332 4.976 4.640 0.007 0.000 0.211 336 D C 1.367 177.704 176.300 0.063 0.000 1.114 336 D CA 0.781 54.755 54.000 -0.044 0.000 0.837 336 D CB 0.803 41.594 40.800 -0.015 0.000 0.984 336 D HN 1.813 nan 8.370 nan 0.000 0.505 337 G N 0.236 109.101 108.800 0.108 0.000 2.225 337 G HA2 -0.363 3.601 3.960 0.007 0.000 0.254 337 G HA3 -0.363 3.601 3.960 0.007 0.000 0.254 337 G C 0.736 175.530 174.900 -0.177 0.000 0.988 337 G CA 0.334 45.360 45.100 -0.124 0.000 0.625 337 G HN 0.344 nan 8.290 nan 0.000 0.527 338 F N 0.645 120.558 119.950 -0.060 0.000 2.664 338 F HA 0.405 4.937 4.527 0.008 0.000 0.296 338 F C 2.307 178.099 175.800 -0.012 0.000 1.125 338 F CA 1.667 59.644 58.000 -0.038 0.000 1.444 338 F CB 0.647 39.607 39.000 -0.066 0.000 1.114 338 F HN 0.716 nan 8.300 nan 0.000 0.576 339 G N -1.088 107.804 108.800 0.153 0.000 2.485 339 G HA2 -0.191 3.774 3.960 0.007 0.000 0.181 339 G HA3 -0.191 3.774 3.960 0.007 0.000 0.181 339 G C -0.013 174.888 174.900 0.001 0.000 0.999 339 G CA -0.731 44.430 45.100 0.101 0.000 0.721 339 G HN 0.114 nan 8.290 nan 0.000 0.486 340 N N 1.415 120.034 118.700 -0.134 0.000 2.518 340 N HA 0.406 5.151 4.740 0.007 0.000 0.266 340 N C -0.218 175.100 175.510 -0.319 0.000 1.196 340 N CA 0.617 53.457 53.050 -0.351 0.000 0.947 340 N CB 0.806 38.771 38.487 -0.870 0.000 1.098 340 N HN 0.504 nan 8.380 nan 0.000 0.450 341 Q N 1.308 121.055 119.800 -0.088 0.000 2.285 341 Q HA 0.341 4.686 4.340 0.007 0.000 0.269 341 Q C -1.129 175.056 176.000 0.308 0.000 1.030 341 Q CA -0.808 55.065 55.803 0.117 0.000 0.788 341 Q CB 2.536 31.346 28.738 0.119 0.000 1.266 341 Q HN 0.339 nan 8.270 nan 0.000 0.438 342 L N 3.601 125.113 121.223 0.481 0.000 2.257 342 L HA 0.373 4.717 4.340 0.007 0.000 0.290 342 L C -1.423 175.676 176.870 0.382 0.000 1.044 342 L CA -0.230 54.894 54.840 0.474 0.000 0.810 342 L CB 0.392 42.751 42.059 0.501 0.000 1.193 342 L HN 0.489 nan 8.230 nan 0.000 0.425 346 D N 0.717 120.773 120.400 -0.574 0.000 2.350 346 D HA 0.698 5.343 4.640 0.007 0.000 0.245 346 D C 0.658 176.784 176.300 -0.291 0.000 1.036 346 D CA -0.370 53.355 54.000 -0.457 0.000 0.848 346 D CB 1.897 42.468 40.800 -0.381 0.000 1.307 346 D HN 0.304 nan 8.370 nan 0.000 0.469 347 A N 3.354 125.921 122.820 -0.422 0.000 1.972 347 A HA -0.124 4.200 4.320 0.007 0.000 0.219 347 A C 0.928 178.358 177.584 -0.256 0.000 1.169 347 A CA 0.748 52.594 52.037 -0.317 0.000 0.635 347 A CB -0.534 18.230 19.000 -0.393 0.000 0.810 347 A HN 0.684 nan 8.150 nan 0.000 0.446 348 N N 0.620 119.098 118.700 -0.371 0.000 2.454 348 N HA 0.199 4.944 4.740 0.007 0.000 0.260 348 N C -0.658 174.904 175.510 0.087 0.000 1.218 348 N CA 0.202 53.178 53.050 -0.124 0.000 0.904 348 N CB 1.092 39.515 38.487 -0.106 0.000 1.065 348 N HN 0.074 nan 8.380 nan 0.000 0.462 349 V N 4.965 125.010 119.914 0.218 0.000 2.498 349 V HA 0.198 4.323 4.120 0.007 0.000 0.279 349 V C -1.682 174.636 176.094 0.373 0.000 1.048 349 V CA -1.489 60.960 62.300 0.248 0.000 0.967 349 V CB 1.211 33.182 31.823 0.247 0.000 0.988 349 V HN 0.575 nan 8.190 nan 0.000 0.473 350 P HA 0.148 nan 4.420 nan 0.000 0.267 350 P C -0.474 176.883 177.300 0.094 0.000 1.205 350 P CA 0.237 63.345 63.100 0.013 0.000 0.765 350 P CB 0.972 32.627 31.700 -0.075 0.000 0.828 351 S N 2.538 118.289 115.700 0.085 0.000 2.704 351 S HA 0.349 4.824 4.470 0.007 0.000 0.296 351 S C 0.857 175.553 174.600 0.161 0.000 1.138 351 S CA -0.785 57.519 58.200 0.174 0.000 0.875 351 S CB 0.799 64.078 63.200 0.132 0.000 1.151 351 S HN 0.111 nan 8.310 nan 0.000 0.500 352 L N 0.992 122.366 121.223 0.251 0.000 2.017 352 L HA 0.185 4.529 4.340 0.007 0.000 0.208 352 L C 2.273 179.307 176.870 0.274 0.000 1.073 352 L CA 1.485 56.476 54.840 0.251 0.000 0.745 352 L CB -0.976 41.276 42.059 0.322 0.000 0.894 352 L HN 0.891 nan 8.230 nan 0.000 0.432 353 I N -1.007 119.708 120.570 0.243 0.000 2.493 353 I HA -0.216 3.959 4.170 0.007 0.000 0.254 353 I C 2.026 178.304 176.117 0.269 0.000 1.160 353 I CA 1.044 62.524 61.300 0.300 0.000 1.445 353 I CB 0.024 38.152 38.000 0.213 0.000 1.086 353 I HN 0.219 nan 8.210 nan 0.000 0.433 354 A N -0.016 122.883 122.820 0.132 0.000 2.238 354 A HA 0.019 4.343 4.320 0.007 0.000 0.208 354 A C 1.808 179.362 177.584 -0.049 0.000 1.177 354 A CA 0.137 52.203 52.037 0.048 0.000 0.804 354 A CB -0.360 18.647 19.000 0.013 0.000 0.823 354 A HN 0.370 nan 8.150 nan 0.000 0.482 355 L N 0.415 121.572 121.223 -0.109 0.000 2.010 355 L HA -0.169 4.175 4.340 0.007 0.000 0.219 355 L C -0.514 176.136 176.870 -0.368 0.000 1.077 355 L CA 2.557 57.218 54.840 -0.298 0.000 0.773 355 L CB -1.606 40.221 42.059 -0.387 0.000 0.892 355 L HN 0.215 nan 8.230 nan 0.000 0.436 356 P HA -0.189 nan 4.420 nan 0.000 0.219 356 P C 1.549 178.732 177.300 -0.194 0.000 1.150 356 P CA 1.043 63.922 63.100 -0.368 0.000 0.814 356 P CB -0.165 31.262 31.700 -0.455 0.000 0.787 357 Y N 0.802 120.958 120.300 -0.241 0.000 2.097 357 Y HA -0.178 4.377 4.550 0.008 0.000 0.282 357 Y C 1.898 177.624 175.900 -0.290 0.000 1.152 357 Y CA 1.594 59.554 58.100 -0.232 0.000 1.136 357 Y CB -1.158 37.135 38.460 -0.278 0.000 0.975 357 Y HN -0.218 nan 8.280 nan 0.000 0.498 358 L N -0.261 120.680 121.223 -0.469 0.000 2.376 358 L HA 0.041 4.385 4.340 0.007 0.000 0.219 358 L C 1.707 178.326 176.870 -0.419 0.000 1.133 358 L CA 0.961 55.424 54.840 -0.628 0.000 0.816 358 L CB -0.832 40.806 42.059 -0.701 0.000 0.933 358 L HN 0.620 nan 8.230 nan 0.000 0.449 359 G N -0.234 108.378 108.800 -0.313 0.000 2.137 359 G HA2 -0.232 3.733 3.960 0.007 0.000 0.237 359 G HA3 -0.232 3.733 3.960 0.007 0.000 0.237 359 G C 0.351 175.158 174.900 -0.155 0.000 1.002 359 G CA 0.320 45.298 45.100 -0.204 0.000 0.702 359 G HN 0.342 nan 8.290 nan 0.000 0.515 360 D N -0.781 119.503 120.400 -0.193 0.000 2.323 360 D HA 0.177 4.822 4.640 0.007 0.000 0.209 360 D C 1.478 177.679 176.300 -0.164 0.000 0.973 360 D CA 1.610 55.537 54.000 -0.122 0.000 0.874 360 D CB 0.667 41.391 40.800 -0.126 0.000 0.930 360 D HN 1.119 nan 8.370 nan 0.000 0.521 361 V N -2.802 116.961 119.914 -0.252 0.000 3.147 361 V HA 0.442 4.567 4.120 0.007 0.000 0.306 361 V C -0.856 175.121 176.094 -0.195 0.000 1.209 361 V CA -1.260 60.911 62.300 -0.215 0.000 1.023 361 V CB 2.836 34.472 31.823 -0.311 0.000 1.059 361 V HN -0.364 nan 8.190 nan 0.000 0.435 362 K N 1.380 121.716 120.400 -0.105 0.000 2.237 362 K HA 0.429 4.754 4.320 0.007 0.000 0.270 362 K C 1.088 177.617 176.600 -0.118 0.000 1.015 362 K CA -0.114 56.123 56.287 -0.082 0.000 0.949 362 K CB 1.850 34.340 32.500 -0.016 0.000 0.976 362 K HN 0.665 nan 8.250 nan 0.000 0.472 363 V N 1.300 121.150 119.914 -0.106 0.000 2.720 363 V HA -0.204 3.921 4.120 0.007 0.000 0.256 363 V C 2.094 178.250 176.094 0.102 0.000 1.082 363 V CA 2.252 64.512 62.300 -0.066 0.000 1.101 363 V CB -1.202 30.618 31.823 -0.005 0.000 0.693 363 V HN 0.875 nan 8.190 nan 0.000 0.479 364 T N -2.464 112.128 114.554 0.064 0.000 3.088 364 T HA -0.051 4.304 4.350 0.007 0.000 0.259 364 T C 0.846 175.607 174.700 0.102 0.000 1.122 364 T CA 0.198 62.347 62.100 0.081 0.000 1.095 364 T CB -0.395 68.501 68.868 0.048 0.000 0.930 364 T HN 0.445 nan 8.240 nan 0.000 0.508 365 D N 3.905 124.378 120.400 0.121 0.000 2.570 365 D HA -0.002 4.643 4.640 0.007 0.000 0.243 365 D C -0.873 175.517 176.300 0.151 0.000 1.171 365 D CA -1.738 52.347 54.000 0.142 0.000 0.879 365 D CB 1.299 42.211 40.800 0.187 0.000 1.143 365 D HN 0.130 nan 8.370 nan 0.000 0.511 366 P HA -0.155 nan 4.420 nan 0.000 0.216 366 P C 1.885 179.178 177.300 -0.012 0.000 1.150 366 P CA 0.922 64.043 63.100 0.034 0.000 0.837 366 P CB 0.281 31.992 31.700 0.018 0.000 0.786 367 I N -1.778 118.763 120.570 -0.049 0.000 2.394 367 I HA -0.238 3.936 4.170 0.007 0.000 0.251 367 I C 2.776 178.767 176.117 -0.209 0.000 1.136 367 I CA 1.274 62.433 61.300 -0.234 0.000 1.425 367 I CB -0.750 36.946 38.000 -0.506 0.000 1.079 367 I HN -0.111 nan 8.210 nan 0.000 0.425 368 Y N 1.778 122.056 120.300 -0.037 0.000 2.200 368 Y HA -0.239 4.316 4.550 0.008 0.000 0.290 368 Y C 2.640 178.558 175.900 0.030 0.000 1.137 368 Y CA 1.454 59.607 58.100 0.088 0.000 1.163 368 Y CB -0.255 38.271 38.460 0.111 0.000 0.988 368 Y HN 0.093 nan 8.280 nan 0.000 0.518 369 Q N 0.653 120.324 119.800 -0.216 0.000 2.084 369 Q HA -0.188 4.157 4.340 0.007 0.000 0.202 369 Q C 1.877 177.742 176.000 -0.224 0.000 0.978 369 Q CA 1.605 57.258 55.803 -0.250 0.000 0.844 369 Q CB -0.587 28.125 28.738 -0.045 0.000 0.898 369 Q HN 0.580 nan 8.270 nan 0.000 0.426 370 N N -0.112 118.502 118.700 -0.144 0.000 2.120 370 N HA -0.096 4.648 4.740 0.007 0.000 0.188 370 N C 1.790 177.212 175.510 -0.145 0.000 1.024 370 N CA 1.594 54.595 53.050 -0.082 0.000 0.852 370 N CB -0.541 37.913 38.487 -0.054 0.000 1.003 370 N HN 0.226 nan 8.380 nan 0.000 0.424 371 T N 0.934 115.371 114.554 -0.195 0.000 2.788 371 T HA -0.118 4.237 4.350 0.007 0.000 0.268 371 T C 1.959 176.555 174.700 -0.173 0.000 1.044 371 T CA 0.912 62.939 62.100 -0.123 0.000 1.139 371 T CB -0.003 68.858 68.868 -0.013 0.000 0.867 371 T HN 0.276 nan 8.240 nan 0.000 0.454 372 R N 1.041 121.316 120.500 -0.376 0.000 2.105 372 R HA -0.068 4.277 4.340 0.007 0.000 0.239 372 R C 2.288 178.467 176.300 -0.201 0.000 1.135 372 R CA 1.372 57.269 56.100 -0.339 0.000 0.967 372 R CB -0.011 29.982 30.300 -0.510 0.000 0.861 372 R HN 0.324 nan 8.270 nan 0.000 0.442 373 K N -0.591 119.692 120.400 -0.195 0.000 2.031 373 K HA -0.144 4.180 4.320 0.007 0.000 0.205 373 K C 1.897 178.256 176.600 -0.403 0.000 1.049 373 K CA 1.426 57.627 56.287 -0.143 0.000 0.939 373 K CB -0.305 32.228 32.500 0.054 0.000 0.717 373 K HN 0.124 nan 8.250 nan 0.000 0.438 374 F N 2.147 121.545 119.950 -0.919 0.000 2.095 374 F HA -0.233 4.298 4.527 0.007 0.000 0.298 374 F C 1.956 177.378 175.800 -0.631 0.000 1.104 374 F CA 1.550 58.771 58.000 -1.298 0.000 1.232 374 F CB -0.591 37.724 39.000 -1.142 0.000 0.987 374 F HN -0.152 nan 8.300 nan 0.000 0.475 375 V N -1.972 117.531 119.914 -0.685 0.000 2.594 375 V HA -0.230 3.894 4.120 0.007 0.000 0.253 375 V C 1.497 177.261 176.094 -0.550 0.000 1.069 375 V CA 1.441 63.359 62.300 -0.636 0.000 1.082 375 V CB -1.258 30.454 31.823 -0.185 0.000 0.680 375 V HN 0.608 nan 8.190 nan 0.000 0.469 376 W N 2.944 123.848 121.300 -0.660 0.000 2.220 376 W HA 0.616 5.281 4.660 0.008 0.000 0.380 376 W C 0.137 175.882 176.519 -1.290 0.000 0.682 376 W CA 0.330 57.174 57.345 -0.836 0.000 2.400 376 W CB 0.333 29.548 29.460 -0.408 0.000 1.825 376 W HN 0.603 nan 8.180 nan 0.000 0.687 377 S N -1.301 113.551 115.700 -1.414 0.000 2.671 377 S HA 0.262 4.736 4.470 0.007 0.000 0.277 377 S C 0.456 174.673 174.600 -0.639 0.000 1.165 377 S CA -0.642 56.994 58.200 -0.940 0.000 0.822 377 S CB 1.867 64.858 63.200 -0.349 0.000 1.150 377 S HN 0.112 nan 8.310 nan 0.000 0.479 378 E N 0.657 120.750 120.200 -0.179 0.000 2.516 378 E HA -0.032 4.323 4.350 0.007 0.000 0.199 378 E C 0.141 176.712 176.600 -0.047 0.000 1.069 378 E CA 0.529 56.935 56.400 0.010 0.000 0.876 378 E CB -0.233 29.503 29.700 0.060 0.000 0.843 378 E HN 0.603 nan 8.360 nan 0.000 0.530 379 D N 0.700 121.047 120.400 -0.088 0.000 2.349 379 D HA -0.059 4.586 4.640 0.007 0.000 0.215 379 D C 0.493 176.729 176.300 -0.107 0.000 1.016 379 D CA 0.159 54.182 54.000 0.038 0.000 0.870 379 D CB 0.118 41.108 40.800 0.317 0.000 0.917 379 D HN -0.002 nan 8.370 nan 0.000 0.524 380 N N 1.892 120.336 118.700 -0.427 0.000 2.426 380 N HA 0.062 4.807 4.740 0.007 0.000 0.257 380 N C -1.673 173.643 175.510 -0.324 0.000 1.002 380 N CA -1.954 50.793 53.050 -0.506 0.000 0.942 380 N CB 1.831 39.882 38.487 -0.727 0.000 1.112 380 N HN -0.212 nan 8.380 nan 0.000 0.499 381 P HA -0.128 nan 4.420 nan 0.000 0.223 381 P C -0.089 176.710 177.300 -0.835 0.000 1.144 381 P CA 1.318 64.128 63.100 -0.483 0.000 0.783 381 P CB 0.024 31.452 31.700 -0.453 0.000 0.771 382 Y N -2.053 117.991 120.300 -0.426 0.000 2.636 382 Y HA 0.310 4.865 4.550 0.008 0.000 0.260 382 Y C 0.569 175.761 175.900 -1.180 0.000 1.177 382 Y CA -0.970 56.699 58.100 -0.718 0.000 1.209 382 Y CB -0.336 37.880 38.460 -0.407 0.000 1.166 382 Y HN -0.182 nan 8.280 nan 0.000 0.531 383 F N 1.485 120.824 119.950 -1.019 0.000 2.410 383 F HA 0.583 5.114 4.527 0.007 0.000 0.349 383 F C -1.203 174.030 175.800 -0.944 0.000 1.117 383 F CA -1.525 55.917 58.000 -0.931 0.000 1.104 383 F CB 0.223 38.803 39.000 -0.700 0.000 1.122 383 F HN -0.211 nan 8.300 nan 0.000 0.483 384 F N 4.722 124.061 119.950 -1.018 0.000 2.546 384 F HA 0.570 5.101 4.527 0.007 0.000 0.320 384 F C -0.445 174.789 175.800 -0.943 0.000 1.076 384 F CA -1.192 56.354 58.000 -0.756 0.000 0.928 384 F CB 1.960 40.715 39.000 -0.409 0.000 1.189 384 F HN 0.360 nan 8.300 nan 0.000 0.465 385 K N 0.980 121.174 120.400 -0.343 0.000 2.535 385 K HA 0.757 5.081 4.320 0.007 0.000 0.250 385 K C -0.768 175.797 176.600 -0.058 0.000 0.948 385 K CA -0.419 55.731 56.287 -0.229 0.000 0.796 385 K CB 1.952 34.361 32.500 -0.150 0.000 1.216 385 K HN 0.903 nan 8.250 nan 0.000 0.432 386 G N 0.148 108.945 108.800 -0.004 0.000 3.021 386 G HA2 0.188 4.153 3.960 0.007 0.000 0.290 386 G HA3 0.188 4.153 3.960 0.007 0.000 0.290 386 G C 0.291 175.227 174.900 0.060 0.000 1.291 386 G CA -0.202 44.916 45.100 0.031 0.000 0.834 386 G HN 0.541 nan 8.290 nan 0.000 0.564 387 S N -1.055 114.683 115.700 0.063 0.000 2.481 387 S HA 0.185 4.660 4.470 0.007 0.000 0.231 387 S C 2.074 176.723 174.600 0.080 0.000 0.996 387 S CA 1.527 59.766 58.200 0.065 0.000 0.942 387 S CB 0.052 63.284 63.200 0.052 0.000 0.768 387 S HN 1.154 nan 8.310 nan 0.000 0.520 388 A N 0.894 123.782 122.820 0.113 0.000 2.147 388 A HA 0.660 4.984 4.320 0.007 0.000 0.211 388 A C 1.232 178.917 177.584 0.168 0.000 1.160 388 A CA 0.528 52.641 52.037 0.128 0.000 0.781 388 A CB -0.345 18.761 19.000 0.177 0.000 0.842 388 A HN 1.187 nan 8.150 nan 0.000 0.475 389 G N -0.756 108.159 108.800 0.191 0.000 2.350 389 G HA2 0.404 4.369 3.960 0.007 0.000 0.282 389 G HA3 0.404 4.369 3.960 0.007 0.000 0.282 389 G C -1.328 173.666 174.900 0.156 0.000 1.314 389 G CA -0.194 45.032 45.100 0.210 0.000 0.915 389 G HN 0.740 nan 8.290 nan 0.000 0.499 390 E N -1.176 119.122 120.200 0.164 0.000 2.393 390 E HA 0.803 5.157 4.350 0.007 0.000 0.273 390 E C -0.018 176.526 176.600 -0.093 0.000 0.918 390 E CA -0.729 55.629 56.400 -0.070 0.000 0.773 390 E CB 2.451 32.150 29.700 -0.002 0.000 1.275 390 E HN 2.156 nan 8.360 nan 0.000 0.451 391 G N 0.451 108.872 108.800 -0.633 0.000 2.315 391 G HA2 0.320 4.285 3.960 0.007 0.000 0.294 391 G HA3 0.320 4.285 3.960 0.007 0.000 0.294 391 G C -1.543 172.953 174.900 -0.673 0.000 1.300 391 G CA -0.992 43.722 45.100 -0.644 0.000 0.843 391 G HN 0.482 nan 8.290 nan 0.000 0.527 392 I N 0.869 121.218 120.570 -0.368 0.000 2.437 392 I HA 0.647 4.822 4.170 0.007 0.000 0.298 392 I C 1.125 177.167 176.117 -0.125 0.000 0.984 392 I CA -0.091 61.038 61.300 -0.284 0.000 1.214 392 I CB 1.807 39.702 38.000 -0.175 0.000 1.365 392 I HN 0.803 nan 8.210 nan 0.000 0.469 393 G N 2.867 111.599 108.800 -0.113 0.000 3.407 393 G HA2 0.857 4.822 3.960 0.007 0.000 0.187 393 G HA3 0.857 4.822 3.960 0.007 0.000 0.187 393 G C -0.382 174.407 174.900 -0.185 0.000 1.262 393 G CA -0.289 44.883 45.100 0.121 0.000 0.808 393 G HN 0.919 nan 8.290 nan 0.000 0.687 394 G N -1.922 106.879 108.800 0.002 0.000 2.316 394 G HA2 0.444 4.408 3.960 0.007 0.000 0.296 394 G HA3 0.444 4.408 3.960 0.007 0.000 0.296 394 G C -2.815 171.949 174.900 -0.228 0.000 1.399 394 G CA 0.011 44.845 45.100 -0.444 0.000 0.833 394 G HN 0.257 nan 8.290 nan 0.000 0.565 395 P HA 0.012 nan 4.420 nan 0.000 0.233 395 P C 1.291 178.645 177.300 0.090 0.000 1.167 395 P CA 0.652 63.724 63.100 -0.047 0.000 0.770 395 P CB 0.040 31.681 31.700 -0.099 0.000 0.837 396 H N 0.222 119.313 119.070 0.036 0.000 2.293 396 H HA -0.089 4.471 4.556 0.008 0.000 0.300 396 H C 1.319 176.762 175.328 0.191 0.000 1.082 396 H CA 1.519 57.653 56.048 0.143 0.000 1.308 396 H CB 0.108 30.009 29.762 0.231 0.000 1.375 396 H HN -0.027 nan 8.280 nan 0.000 0.495 397 I N -0.578 120.202 120.570 0.350 0.000 3.339 397 I HA 0.180 4.354 4.170 0.007 0.000 0.285 397 I C 1.492 177.690 176.117 0.136 0.000 1.201 397 I CA 1.111 62.546 61.300 0.225 0.000 1.434 397 I CB -0.262 37.922 38.000 0.307 0.000 1.152 397 I HN 0.453 nan 8.210 nan 0.000 0.443 398 G N 0.276 109.202 108.800 0.209 0.000 2.422 398 G HA2 -0.150 3.814 3.960 0.007 0.000 0.607 398 G HA3 -0.150 3.814 3.960 0.007 0.000 0.607 398 G C -0.531 174.503 174.900 0.223 0.000 1.270 398 G CA -0.861 44.349 45.100 0.184 0.000 0.992 398 G HN 0.128 nan 8.290 nan 0.000 0.499 399 Y N 1.482 121.734 120.300 -0.081 0.000 2.788 399 Y HA 0.218 4.772 4.550 0.007 0.000 0.341 399 Y C 1.322 176.744 175.900 -0.797 0.000 1.258 399 Y CA 0.664 58.513 58.100 -0.418 0.000 1.503 399 Y CB 0.204 38.530 38.460 -0.224 0.000 1.325 399 Y HN 0.822 nan 8.280 nan 0.000 0.614 403 W N 9.080 130.297 121.300 -0.139 0.000 2.331 403 W HA 0.515 5.180 4.660 0.007 0.000 0.306 403 W C -2.065 174.464 176.519 0.016 0.000 1.162 403 W CA -1.936 55.381 57.345 -0.046 0.000 1.232 403 W CB 0.458 29.901 29.460 -0.029 0.000 1.235 403 W HN 0.280 nan 8.180 nan 0.000 0.479 411 A N 0.871 123.647 122.820 -0.074 0.000 1.898 411 A HA 0.006 4.331 4.320 0.007 0.000 0.216 411 A C 1.726 179.263 177.584 -0.078 0.000 1.181 411 A CA 1.354 53.324 52.037 -0.112 0.000 0.620 411 A CB -0.769 18.127 19.000 -0.174 0.000 0.819 411 A HN 0.320 nan 8.150 nan 0.000 0.442 412 F N 0.853 120.782 119.950 -0.036 0.000 2.202 412 F HA -0.168 4.363 4.527 0.007 0.000 0.301 412 F C 2.602 178.429 175.800 0.044 0.000 1.082 412 F CA 1.782 59.789 58.000 0.012 0.000 1.313 412 F CB 0.002 38.985 39.000 -0.029 0.000 1.024 412 F HN 0.378 nan 8.300 nan 0.000 0.495 413 T N -3.958 110.723 114.554 0.212 0.000 3.105 413 T HA 0.133 4.487 4.350 0.007 0.000 0.253 413 T C 0.672 175.428 174.700 0.094 0.000 1.047 413 T CA -0.074 62.114 62.100 0.148 0.000 0.944 413 T CB -0.176 68.787 68.868 0.160 0.000 1.016 413 T HN 0.028 nan 8.240 nan 0.000 0.544 414 S N 0.971 116.697 115.700 0.044 0.000 2.576 414 S HA 0.216 4.691 4.470 0.007 0.000 0.276 414 S C 0.561 175.167 174.600 0.011 0.000 1.339 414 S CA -0.460 57.740 58.200 0.000 0.000 1.039 414 S CB 0.787 63.957 63.200 -0.049 0.000 0.902 414 S HN 0.548 nan 8.310 nan 0.000 0.516 415 Q N 2.191 121.994 119.800 0.005 0.000 2.157 415 Q HA 0.261 4.605 4.340 0.007 0.000 0.229 415 Q C -0.891 175.106 176.000 -0.006 0.000 0.827 415 Q CA -0.201 55.607 55.803 0.008 0.000 1.055 415 Q CB 0.390 29.141 28.738 0.022 0.000 1.157 415 Q HN 0.634 nan 8.270 nan 0.000 0.482 416 N N -0.059 118.629 118.700 -0.020 0.000 2.454 416 N HA 0.081 4.826 4.740 0.007 0.000 0.291 416 N C -0.410 175.081 175.510 -0.033 0.000 1.079 416 N CA -0.172 52.863 53.050 -0.025 0.000 0.893 416 N CB 1.487 39.957 38.487 -0.028 0.000 1.512 416 N HN -0.203 nan 8.380 nan 0.000 0.497 417 D N 2.129 122.512 120.400 -0.029 0.000 2.133 417 D HA -0.124 4.520 4.640 0.007 0.000 0.195 417 D C 1.649 177.928 176.300 -0.034 0.000 0.997 417 D CA 1.732 55.712 54.000 -0.034 0.000 0.840 417 D CB -0.119 40.664 40.800 -0.029 0.000 0.947 417 D HN 0.685 nan 8.370 nan 0.000 0.452 418 A N 0.721 123.525 122.820 -0.027 0.000 1.908 418 A HA -0.248 4.077 4.320 0.007 0.000 0.218 418 A C 2.134 179.700 177.584 -0.030 0.000 1.181 418 A CA 1.983 54.006 52.037 -0.023 0.000 0.627 418 A CB -0.650 18.341 19.000 -0.016 0.000 0.818 418 A HN 0.332 nan 8.150 nan 0.000 0.445 419 E N -0.120 120.054 120.200 -0.043 0.000 2.051 419 E HA -0.180 4.174 4.350 0.007 0.000 0.192 419 E C 1.905 178.462 176.600 -0.071 0.000 0.991 419 E CA 1.377 57.737 56.400 -0.066 0.000 0.799 419 E CB -0.265 29.380 29.700 -0.091 0.000 0.748 419 E HN 0.656 nan 8.360 nan 0.000 0.449 420 I N 1.065 121.594 120.570 -0.069 0.000 2.208 420 I HA -0.292 3.883 4.170 0.007 0.000 0.245 420 I C 2.779 178.860 176.117 -0.059 0.000 1.097 420 I CA 1.339 62.593 61.300 -0.077 0.000 1.363 420 I CB -0.358 37.593 38.000 -0.082 0.000 1.051 420 I HN 0.149 nan 8.210 nan 0.000 0.413 421 K N 0.844 121.218 120.400 -0.043 0.000 2.032 421 K HA -0.227 4.097 4.320 0.007 0.000 0.209 421 K C 2.233 178.829 176.600 -0.007 0.000 1.048 421 K CA 2.328 58.599 56.287 -0.026 0.000 0.927 421 K CB -0.209 32.279 32.500 -0.020 0.000 0.712 421 K HN 0.463 nan 8.250 nan 0.000 0.441 422 T N -1.083 113.469 114.554 -0.002 0.000 2.788 422 T HA -0.180 4.174 4.350 0.007 0.000 0.268 422 T C 2.288 177.009 174.700 0.036 0.000 1.044 422 T CA 1.499 63.612 62.100 0.022 0.000 1.139 422 T CB -0.966 67.919 68.868 0.028 0.000 0.867 422 T HN 0.326 nan 8.240 nan 0.000 0.454 423 C N 1.104 120.411 119.300 0.012 0.000 2.432 423 C HA 0.063 4.527 4.460 0.007 0.000 0.277 423 C C 2.797 177.819 174.990 0.053 0.000 1.249 423 C CA 0.157 59.193 59.018 0.030 0.000 1.725 423 C CB -1.258 26.466 27.740 -0.027 0.000 2.028 423 C HN 0.525 nan 8.230 nan 0.000 0.477 424 I N 0.859 121.446 120.570 0.027 0.000 2.179 424 I HA -0.082 4.093 4.170 0.007 0.000 0.242 424 I C 1.563 177.728 176.117 0.081 0.000 1.088 424 I CA 1.277 62.614 61.300 0.062 0.000 1.357 424 I CB -1.298 36.708 38.000 0.011 0.000 1.051 424 I HN 0.445 nan 8.210 nan 0.000 0.409 430 T N -1.028 113.342 114.554 -0.306 0.000 3.228 430 T HA 0.096 4.450 4.350 0.007 0.000 0.278 430 T C 0.778 175.155 174.700 -0.538 0.000 1.014 430 T CA -0.253 61.496 62.100 -0.585 0.000 0.904 430 T CB 0.223 68.385 68.868 -1.177 0.000 1.110 430 T HN -0.058 nan 8.240 nan 0.000 0.541 431 D N 1.387 121.564 120.400 -0.371 0.000 2.339 431 D HA 0.181 4.825 4.640 0.007 0.000 0.217 431 D C 1.309 177.453 176.300 -0.260 0.000 1.050 431 D CA 0.426 54.164 54.000 -0.438 0.000 0.856 431 D CB -0.214 40.349 40.800 -0.394 0.000 0.922 431 D HN 0.576 nan 8.370 nan 0.000 0.518 432 A N -0.111 122.637 122.820 -0.120 0.000 2.832 432 A HA -0.025 4.300 4.320 0.007 0.000 0.280 432 A C 1.698 179.332 177.584 0.083 0.000 1.464 432 A CA 1.408 53.463 52.037 0.031 0.000 0.804 432 A CB -2.328 16.761 19.000 0.148 0.000 1.020 432 A HN 1.396 nan 8.150 nan 0.000 0.563 433 G N -2.622 106.221 108.800 0.071 0.000 2.175 433 G HA2 -0.257 3.707 3.960 0.007 0.000 0.265 433 G HA3 -0.257 3.707 3.960 0.007 0.000 0.265 433 G C 1.729 176.785 174.900 0.260 0.000 0.979 433 G CA 2.002 47.208 45.100 0.177 0.000 0.663 433 G HN 2.439 nan 8.290 nan 0.000 0.533 434 T N -2.577 112.064 114.554 0.145 0.000 3.023 434 T HA 0.355 4.710 4.350 0.007 0.000 0.266 434 T C 2.533 177.205 174.700 -0.047 0.000 1.093 434 T CA 1.647 63.855 62.100 0.180 0.000 1.129 434 T CB -0.134 68.876 68.868 0.236 0.000 0.899 434 T HN 2.213 nan 8.240 nan 0.000 0.491 435 G N 0.685 109.295 108.800 -0.318 0.000 2.143 435 G HA2 -0.166 3.798 3.960 0.007 0.000 0.248 435 G HA3 -0.166 3.798 3.960 0.007 0.000 0.248 435 G C -0.117 174.094 174.900 -1.147 0.000 0.991 435 G CA 0.267 44.725 45.100 -1.070 0.000 0.689 435 G HN 0.556 nan 8.290 nan 0.000 0.522 439 E N 0.949 121.241 120.200 0.153 0.000 2.028 439 E HA -0.051 4.303 4.350 0.007 0.000 0.191 439 E C 0.090 176.295 176.600 -0.660 0.000 0.988 439 E CA 1.415 57.668 56.400 -0.246 0.000 0.799 439 E CB 0.302 29.813 29.700 -0.315 0.000 0.755 439 E HN 0.433 nan 8.360 nan 0.000 0.447 440 S N -1.366 114.148 115.700 -0.311 0.000 2.588 440 S HA 0.517 4.991 4.470 0.007 0.000 0.269 440 S C -0.894 173.778 174.600 0.120 0.000 1.157 440 S CA -0.924 57.123 58.200 -0.255 0.000 0.824 440 S CB 1.229 64.148 63.200 -0.468 0.000 1.126 440 S HN 0.284 nan 8.310 nan 0.000 0.464 441 F N -0.230 119.771 119.950 0.084 0.000 2.626 441 F HA 0.749 5.280 4.527 0.007 0.000 0.311 441 F C -0.659 175.193 175.800 0.086 0.000 1.088 441 F CA -1.165 56.919 58.000 0.141 0.000 0.949 441 F CB 0.808 39.909 39.000 0.168 0.000 1.322 441 F HN 0.707 nan 8.300 nan 0.000 0.461 442 N N 1.532 120.398 118.700 0.276 0.000 2.497 442 N HA 0.109 4.853 4.740 0.007 0.000 0.268 442 N C 0.972 176.603 175.510 0.201 0.000 1.171 442 N CA -0.099 53.023 53.050 0.120 0.000 0.948 442 N CB 1.096 39.647 38.487 0.107 0.000 1.069 442 N HN 0.827 nan 8.380 nan 0.000 0.460 443 K N 1.940 122.352 120.400 0.021 0.000 2.360 443 K HA -0.140 4.185 4.320 0.007 0.000 0.201 443 K C 0.100 176.781 176.600 0.134 0.000 1.046 443 K CA 1.290 57.623 56.287 0.076 0.000 0.940 443 K CB 0.046 32.527 32.500 -0.032 0.000 0.748 443 K HN 0.462 nan 8.250 nan 0.000 0.465 444 N N 0.412 119.174 118.700 0.104 0.000 2.184 444 N HA 0.010 4.755 4.740 0.007 0.000 0.206 444 N C -1.065 174.506 175.510 0.100 0.000 1.151 444 N CA 0.261 53.363 53.050 0.087 0.000 0.878 444 N CB 0.883 39.398 38.487 0.047 0.000 1.014 444 N HN 0.284 nan 8.380 nan 0.000 0.512 445 D N -0.561 119.925 120.400 0.144 0.000 2.362 445 D HA 0.228 4.873 4.640 0.007 0.000 0.232 445 D C -2.350 174.068 176.300 0.197 0.000 1.329 445 D CA -1.164 52.915 54.000 0.132 0.000 0.944 445 D CB 1.399 42.255 40.800 0.092 0.000 1.471 445 D HN -0.203 nan 8.370 nan 0.000 0.533 446 P HA -0.144 nan 4.420 nan 0.000 0.220 446 P C 0.847 178.313 177.300 0.277 0.000 1.144 446 P CA 1.042 64.224 63.100 0.136 0.000 0.800 446 P CB 0.250 31.851 31.700 -0.164 0.000 0.772 447 K N -1.324 119.212 120.400 0.226 0.000 2.280 447 K HA -0.102 4.222 4.320 0.007 0.000 0.202 447 K C 0.851 177.602 176.600 0.251 0.000 1.047 447 K CA 0.571 57.023 56.287 0.275 0.000 0.942 447 K CB -0.503 32.088 32.500 0.152 0.000 0.739 447 K HN 0.087 nan 8.250 nan 0.000 0.457 448 N N 1.009 119.829 118.700 0.200 0.000 2.558 448 N HA 0.082 4.826 4.740 0.007 0.000 0.233 448 N C -1.265 174.352 175.510 0.178 0.000 1.038 448 N CA -0.574 52.522 53.050 0.077 0.000 0.934 448 N CB 0.010 38.531 38.487 0.056 0.000 1.175 448 N HN -0.026 nan 8.380 nan 0.000 0.512 449 F N -0.252 119.722 119.950 0.039 0.000 2.650 449 F HA 0.775 5.306 4.527 0.008 0.000 0.320 449 F C -0.367 175.389 175.800 -0.074 0.000 1.091 449 F CA -1.053 56.964 58.000 0.029 0.000 0.962 449 F CB 0.820 39.868 39.000 0.081 0.000 1.363 449 F HN 0.101 nan 8.300 nan 0.000 0.482 450 T N -1.137 113.508 114.554 0.152 0.000 2.912 450 T HA 0.598 4.952 4.350 0.007 0.000 0.288 450 T C -0.683 174.087 174.700 0.117 0.000 1.030 450 T CA -1.022 61.084 62.100 0.011 0.000 1.020 450 T CB 1.496 70.334 68.868 -0.049 0.000 1.056 450 T HN 0.970 nan 8.240 nan 0.000 0.480 451 R N 0.388 120.910 120.500 0.037 0.000 2.532 451 R HA -0.154 4.191 4.340 0.007 0.000 0.317 451 R C 1.059 177.463 176.300 0.174 0.000 1.026 451 R CA 0.390 56.517 56.100 0.045 0.000 0.846 451 R CB -1.543 28.705 30.300 -0.087 0.000 2.375 451 R HN 0.998 nan 8.270 nan 0.000 0.497 452 A N 2.067 125.011 122.820 0.207 0.000 2.014 452 A HA -0.107 4.218 4.320 0.007 0.000 0.218 452 A C 0.591 178.322 177.584 0.246 0.000 1.163 452 A CA 1.159 53.333 52.037 0.228 0.000 0.652 452 A CB 0.020 19.177 19.000 0.262 0.000 0.808 452 A HN 0.662 nan 8.150 nan 0.000 0.449 453 W N -0.256 121.036 121.300 -0.013 0.000 2.406 453 W HA 0.576 5.240 4.660 0.007 0.000 0.308 453 W C -1.782 174.762 176.519 0.043 0.000 0.965 453 W CA -2.263 55.037 57.345 -0.075 0.000 1.589 453 W CB 0.507 29.901 29.460 -0.110 0.000 1.417 453 W HN 0.049 nan 8.180 nan 0.000 0.415 454 F N 5.329 125.289 119.950 0.017 0.000 2.451 454 F HA 0.483 5.014 4.527 0.007 0.000 0.367 454 F C 1.211 177.002 175.800 -0.016 0.000 1.100 454 F CA -0.930 57.016 58.000 -0.089 0.000 1.171 454 F CB 0.264 39.231 39.000 -0.055 0.000 1.405 454 F HN 0.413 nan 8.300 nan 0.000 0.482 455 A N 4.868 127.835 122.820 0.244 0.000 1.903 455 A HA -0.258 4.067 4.320 0.007 0.000 0.219 455 A C 2.029 179.776 177.584 0.272 0.000 1.191 455 A CA 2.051 54.232 52.037 0.241 0.000 0.638 455 A CB -1.402 17.691 19.000 0.154 0.000 0.823 455 A HN 0.822 nan 8.150 nan 0.000 0.451 456 W N 0.842 122.193 121.300 0.086 0.000 2.335 456 W HA -0.205 4.459 4.660 0.008 0.000 0.311 456 W C 2.111 178.511 176.519 -0.200 0.000 1.213 456 W CA 2.097 59.399 57.345 -0.071 0.000 1.274 456 W CB -0.600 28.822 29.460 -0.063 0.000 1.148 456 W HN 0.408 nan 8.180 nan 0.000 0.498 457 Q N 0.198 119.689 119.800 -0.516 0.000 2.084 457 Q HA -0.169 4.175 4.340 0.007 0.000 0.202 457 Q C 1.826 177.756 176.000 -0.116 0.000 0.978 457 Q CA 1.694 57.168 55.803 -0.548 0.000 0.844 457 Q CB -1.119 27.203 28.738 -0.695 0.000 0.898 457 Q HN 0.444 nan 8.270 nan 0.000 0.426 458 N N 0.041 118.760 118.700 0.032 0.000 2.188 458 N HA -0.086 4.658 4.740 0.007 0.000 0.184 458 N C 1.744 177.362 175.510 0.180 0.000 1.018 458 N CA 1.367 54.508 53.050 0.152 0.000 0.858 458 N CB -0.385 38.246 38.487 0.239 0.000 0.989 458 N HN 0.213 nan 8.380 nan 0.000 0.426 459 T N 1.683 116.327 114.554 0.149 0.000 2.788 459 T HA -0.058 4.297 4.350 0.007 0.000 0.268 459 T C 1.932 176.751 174.700 0.198 0.000 1.044 459 T CA 0.448 62.620 62.100 0.120 0.000 1.139 459 T CB -0.193 68.726 68.868 0.085 0.000 0.867 459 T HN 0.019 nan 8.240 nan 0.000 0.454 460 L N 0.432 121.772 121.223 0.194 0.000 2.056 460 L HA 0.115 4.460 4.340 0.007 0.000 0.207 460 L C 1.932 178.993 176.870 0.319 0.000 1.078 460 L CA 1.469 56.456 54.840 0.245 0.000 0.749 460 L CB -0.836 41.257 42.059 0.056 0.000 0.901 460 L HN 0.284 nan 8.230 nan 0.000 0.433 461 F N -0.328 119.681 119.950 0.098 0.000 2.146 461 F HA -0.068 4.464 4.527 0.008 0.000 0.298 461 F C 2.177 178.048 175.800 0.119 0.000 1.096 461 F CA 1.548 59.587 58.000 0.065 0.000 1.275 461 F CB -0.542 38.455 39.000 -0.005 0.000 1.008 461 F HN 0.104 nan 8.300 nan 0.000 0.480 462 G N -0.515 108.401 108.800 0.193 0.000 2.408 462 G HA2 -0.274 3.691 3.960 0.007 0.000 0.217 462 G HA3 -0.274 3.691 3.960 0.007 0.000 0.217 462 G C 1.528 176.599 174.900 0.284 0.000 1.150 462 G CA 0.768 45.930 45.100 0.103 0.000 0.776 462 G HN 0.478 nan 8.290 nan 0.000 0.542 463 E N -0.306 120.117 120.200 0.373 0.000 2.077 463 E HA -0.116 4.238 4.350 0.007 0.000 0.193 463 E C 2.382 179.171 176.600 0.316 0.000 0.989 463 E CA 0.795 57.461 56.400 0.443 0.000 0.800 463 E CB -0.160 29.871 29.700 0.552 0.000 0.746 463 E HN 0.300 nan 8.360 nan 0.000 0.452 464 L N 1.242 122.525 121.223 0.100 0.000 1.994 464 L HA -0.200 4.145 4.340 0.007 0.000 0.208 464 L C 2.186 178.864 176.870 -0.320 0.000 1.071 464 L CA 1.555 56.124 54.840 -0.451 0.000 0.745 464 L CB -0.583 41.023 42.059 -0.756 0.000 0.892 464 L HN 0.222 nan 8.230 nan 0.000 0.431 465 I N -0.658 119.724 120.570 -0.313 0.000 2.163 465 I HA -0.271 3.903 4.170 0.007 0.000 0.243 465 I C 2.548 178.568 176.117 -0.161 0.000 1.085 465 I CA 1.331 62.477 61.300 -0.258 0.000 1.347 465 I CB -1.398 36.479 38.000 -0.205 0.000 1.044 465 I HN 0.348 nan 8.210 nan 0.000 0.408 466 L N 1.174 122.391 121.223 -0.010 0.000 2.083 466 L HA -0.204 4.141 4.340 0.007 0.000 0.209 466 L C 2.575 179.433 176.870 -0.021 0.000 1.083 466 L CA 1.900 56.715 54.840 -0.042 0.000 0.752 466 L CB -0.802 41.280 42.059 0.039 0.000 0.899 466 L HN 0.178 nan 8.230 nan 0.000 0.433 467 K N -0.622 119.798 120.400 0.034 0.000 2.026 467 K HA -0.171 4.153 4.320 0.007 0.000 0.208 467 K C 2.095 178.683 176.600 -0.020 0.000 1.048 467 K CA 1.760 58.083 56.287 0.059 0.000 0.929 467 K CB -0.234 32.353 32.500 0.146 0.000 0.713 467 K HN 0.409 nan 8.250 nan 0.000 0.439 468 L N 0.781 121.949 121.223 -0.092 0.000 2.012 468 L HA -0.197 4.147 4.340 0.007 0.000 0.210 468 L C 2.497 179.306 176.870 -0.102 0.000 1.073 468 L CA 1.012 55.786 54.840 -0.110 0.000 0.748 468 L CB -0.537 41.427 42.059 -0.160 0.000 0.891 468 L HN 0.031 nan 8.230 nan 0.000 0.431 469 V N -0.005 119.828 119.914 -0.134 0.000 2.261 469 V HA -0.270 3.854 4.120 0.007 0.000 0.246 469 V C 2.029 178.071 176.094 -0.087 0.000 1.047 469 V CA 1.876 64.088 62.300 -0.146 0.000 1.015 469 V CB -0.717 30.966 31.823 -0.232 0.000 0.642 469 V HN 0.497 nan 8.190 nan 0.000 0.446 470 N N 0.086 118.754 118.700 -0.054 0.000 2.585 470 N HA -0.115 4.629 4.740 0.007 0.000 0.188 470 N C 1.398 176.904 175.510 -0.006 0.000 1.102 470 N CA 0.778 53.821 53.050 -0.013 0.000 0.920 470 N CB -0.130 38.366 38.487 0.016 0.000 0.963 470 N HN 0.639 nan 8.380 nan 0.000 0.447 471 E N -0.622 119.567 120.200 -0.018 0.000 2.501 471 E HA 0.187 4.541 4.350 0.007 0.000 0.200 471 E C 0.371 176.957 176.600 -0.023 0.000 1.016 471 E CA -0.272 56.121 56.400 -0.012 0.000 0.921 471 E CB 0.294 29.989 29.700 -0.008 0.000 1.034 471 E HN 0.231 nan 8.360 nan 0.000 0.468 472 G N 2.583 111.363 108.800 -0.033 0.000 2.221 472 G HA2 -0.320 3.644 3.960 0.007 0.000 0.265 472 G HA3 -0.320 3.644 3.960 0.007 0.000 0.265 472 G C 0.406 175.279 174.900 -0.045 0.000 1.041 472 G CA 0.321 45.400 45.100 -0.035 0.000 0.807 472 G HN 0.221 nan 8.290 nan 0.000 0.502 473 K N -0.068 120.296 120.400 -0.060 0.000 2.593 473 K HA 0.337 4.661 4.320 0.007 0.000 0.208 473 K C 2.144 178.695 176.600 -0.082 0.000 1.051 473 K CA 0.345 56.593 56.287 -0.065 0.000 1.111 473 K CB 0.654 33.113 32.500 -0.068 0.000 0.849 473 K HN 0.493 nan 8.250 nan 0.000 0.479 474 V N -2.008 117.852 119.914 -0.089 0.000 2.343 474 V HA -0.233 3.892 4.120 0.007 0.000 0.247 474 V C 1.415 177.460 176.094 -0.082 0.000 1.051 474 V CA 1.628 63.865 62.300 -0.106 0.000 1.036 474 V CB -0.270 31.483 31.823 -0.117 0.000 0.654 474 V HN 0.148 nan 8.190 nan 0.000 0.451 475 D N 0.417 120.779 120.400 -0.062 0.000 2.178 475 D HA -0.121 4.523 4.640 0.007 0.000 0.201 475 D C 1.929 178.202 176.300 -0.045 0.000 0.980 475 D CA 1.571 55.543 54.000 -0.047 0.000 0.842 475 D CB -0.284 40.494 40.800 -0.037 0.000 0.948 475 D HN 0.492 nan 8.370 nan 0.000 0.472 476 L N 0.424 121.617 121.223 -0.050 0.000 2.005 476 L HA -0.091 4.254 4.340 0.007 0.000 0.207 476 L C 2.131 178.972 176.870 -0.049 0.000 1.072 476 L CA 1.425 56.237 54.840 -0.046 0.000 0.744 476 L CB -0.544 41.483 42.059 -0.052 0.000 0.895 476 L HN 0.011 nan 8.230 nan 0.000 0.433 477 L N -0.586 120.597 121.223 -0.066 0.000 2.046 477 L HA -0.226 4.119 4.340 0.007 0.000 0.208 477 L C 2.026 178.867 176.870 -0.049 0.000 1.077 477 L CA 1.740 56.541 54.840 -0.066 0.000 0.747 477 L CB -0.743 41.256 42.059 -0.099 0.000 0.896 477 L HN 0.418 nan 8.230 nan 0.000 0.432 478 N N -0.577 118.091 118.700 -0.053 0.000 2.573 478 N HA -0.120 4.624 4.740 0.007 0.000 0.187 478 N C 1.681 177.176 175.510 -0.025 0.000 1.107 478 N CA 0.870 53.896 53.050 -0.040 0.000 0.918 478 N CB 0.086 38.546 38.487 -0.045 0.000 0.966 478 N HN 0.331 nan 8.380 nan 0.000 0.448 479 S N -0.035 115.651 115.700 -0.024 0.000 2.548 479 S HA 0.119 4.594 4.470 0.007 0.000 0.215 479 S C 0.636 175.232 174.600 -0.008 0.000 0.976 479 S CA -0.320 57.871 58.200 -0.015 0.000 0.908 479 S CB 0.079 63.269 63.200 -0.017 0.000 0.781 479 S HN 0.032 nan 8.310 nan 0.000 0.519 480 I N 3.546 124.112 120.570 -0.007 0.000 2.668 480 I HA 0.151 4.326 4.170 0.007 0.000 0.285 480 I C 0.781 176.904 176.117 0.010 0.000 1.168 480 I CA 0.150 61.452 61.300 0.004 0.000 1.424 480 I CB -0.434 37.572 38.000 0.010 0.000 1.377 480 I HN 0.325 nan 8.210 nan 0.000 0.560 481 Q N 0.000 119.807 119.800 0.012 0.000 2.315 481 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 481 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 481 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 481 Q HN 0.000 nan 8.270 nan 0.000 0.481