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 2wnb_1_A DATA FIRST_RESID 60 DATA SEQUENCE RPcTcTRcIE EQRVSAWFDE RFNRSXQPLL TAKNAHLEED TYKWWLRLQR DATA SEQUENCE EKQPNNLNDT IRELFQVVPG NVDPLLEKRL VScRRcAVVG NSGNLKESYY DATA SEQUENCE GPQIDSHDFV LRXNKAPTEG FEADVGSKTT HHFVYPESFR ELAQEVSXIL DATA SEQUENCE VPFKTTDLEW VISATTTGRI SHTYVPVPAK IKVKKEKILI YHPAFIKYVF DATA SEQUENCE DRWLQGHGRY PSTGILSVIF SLHIcDEVDL YGFGADSKGN WHHYWEXXXX DATA SEQUENCE XXXXXXXGVH DGDFESNVTT ILASINKIRI FKGR 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 60 R HA 0.000 nan 4.340 nan 0.000 0.208 60 R C 0.000 176.307 176.300 0.011 0.000 0.893 60 R CA 0.000 56.108 56.100 0.014 0.000 0.921 60 R CB 0.000 30.305 30.300 0.009 0.000 0.687 61 P HA 0.203 nan 4.420 nan 0.000 0.267 61 P C 0.482 177.779 177.300 -0.005 0.000 1.205 61 P CA -0.413 62.688 63.100 0.001 0.000 0.765 61 P CB 0.262 31.961 31.700 -0.002 0.000 0.828 62 c N 1.894 120.488 118.600 -0.010 0.000 2.649 62 c HA 0.333 4.904 4.570 0.002 0.000 0.377 62 c C 1.739 175.819 174.090 -0.017 0.000 1.321 62 c CA 0.391 56.711 56.329 -0.015 0.000 2.368 62 c CB -0.316 42.182 42.510 -0.022 0.000 2.597 62 c HN 0.752 nan 8.230 nan 0.000 0.678 63 T N -1.092 113.451 114.554 -0.018 0.000 3.122 63 T HA 0.214 4.565 4.350 0.002 0.000 0.250 63 T C 0.613 175.302 174.700 -0.019 0.000 1.067 63 T CA -0.218 61.873 62.100 -0.016 0.000 0.966 63 T CB -1.045 67.814 68.868 -0.014 0.000 1.002 63 T HN 0.852 nan 8.240 nan 0.000 0.542 64 c N 1.855 120.442 118.600 -0.022 0.000 2.560 64 c HA 0.347 4.918 4.570 0.002 0.000 0.334 64 c C 2.477 176.553 174.090 -0.024 0.000 1.404 64 c CA -0.469 55.847 56.329 -0.021 0.000 2.410 64 c CB 0.319 42.816 42.510 -0.022 0.000 2.268 64 c HN 0.469 nan 8.230 nan 0.000 0.673 65 T N 0.604 115.145 114.554 -0.022 0.000 2.635 65 T HA -0.128 4.223 4.350 0.002 0.000 0.267 65 T C 0.875 175.554 174.700 -0.035 0.000 1.040 65 T CA 1.599 63.684 62.100 -0.024 0.000 1.156 65 T CB -0.127 68.729 68.868 -0.020 0.000 0.863 65 T HN 0.614 nan 8.240 nan 0.000 0.430 66 R N -1.189 119.284 120.500 -0.044 0.000 2.912 66 R HA 0.644 4.985 4.340 0.002 0.000 0.262 66 R C -1.401 174.857 176.300 -0.070 0.000 1.057 66 R CA -0.872 55.189 56.100 -0.064 0.000 0.981 66 R CB 1.634 31.883 30.300 -0.085 0.000 1.201 66 R HN 0.123 nan 8.270 nan 0.000 0.484 67 c N 1.258 119.803 118.600 -0.092 0.000 2.364 67 c HA 0.388 4.959 4.570 0.002 0.000 0.324 67 c C 1.985 175.977 174.090 -0.163 0.000 1.234 67 c CA -0.700 55.572 56.329 -0.095 0.000 1.417 67 c CB 0.239 42.709 42.510 -0.066 0.000 2.101 67 c HN 0.904 nan 8.230 nan 0.000 0.466 68 I N 1.371 121.840 120.570 -0.169 0.000 2.264 68 I HA -0.199 3.972 4.170 0.002 0.000 0.248 68 I C 2.359 178.247 176.117 -0.381 0.000 1.111 68 I CA 1.599 62.722 61.300 -0.294 0.000 1.382 68 I CB -0.101 37.801 38.000 -0.164 0.000 1.060 68 I HN 0.806 nan 8.210 nan 0.000 0.418 69 E N 0.487 120.557 120.200 -0.215 0.000 2.265 69 E HA -0.194 4.157 4.350 0.002 0.000 0.196 69 E C 0.862 177.427 176.600 -0.058 0.000 0.996 69 E CA 0.189 56.510 56.400 -0.131 0.000 0.832 69 E CB -0.062 29.663 29.700 0.042 0.000 0.756 69 E HN 0.432 nan 8.360 nan 0.000 0.491 70 E N 1.650 121.783 120.200 -0.112 0.000 2.415 70 E HA -0.061 4.290 4.350 0.002 0.000 0.260 70 E C -0.458 176.133 176.600 -0.015 0.000 1.016 70 E CA -0.029 56.337 56.400 -0.056 0.000 0.924 70 E CB 0.458 30.106 29.700 -0.085 0.000 0.961 70 E HN 0.103 nan 8.360 nan 0.000 0.459 71 Q N 2.716 122.549 119.800 0.055 0.000 2.317 71 Q HA 0.260 4.601 4.340 0.002 0.000 0.229 71 Q C 0.022 176.058 176.000 0.060 0.000 0.984 71 Q CA -0.441 55.422 55.803 0.099 0.000 0.911 71 Q CB 0.881 29.681 28.738 0.103 0.000 1.217 71 Q HN 0.558 nan 8.270 nan 0.000 0.501 72 R N -0.841 119.709 120.500 0.082 0.000 3.951 72 R HA -0.215 4.126 4.340 0.002 0.000 0.352 72 R C 0.543 176.864 176.300 0.036 0.000 1.178 72 R CA 0.375 56.509 56.100 0.057 0.000 0.949 72 R CB -2.513 27.810 30.300 0.039 0.000 1.452 72 R HN 0.454 nan 8.270 nan 0.000 0.540 73 V N -0.856 119.073 119.914 0.026 0.000 2.492 73 V HA 0.034 4.155 4.120 0.002 0.000 0.241 73 V C 0.962 177.075 176.094 0.033 0.000 1.041 73 V CA 1.696 63.993 62.300 -0.005 0.000 1.057 73 V CB 0.798 32.577 31.823 -0.073 0.000 0.711 73 V HN 0.347 nan 8.190 nan 0.000 0.468 74 S N -1.002 114.754 115.700 0.094 0.000 2.677 74 S HA 0.638 5.109 4.470 0.002 0.000 0.283 74 S C 0.524 175.270 174.600 0.244 0.000 1.159 74 S CA -0.025 58.277 58.200 0.169 0.000 1.001 74 S CB 1.774 65.111 63.200 0.229 0.000 1.032 74 S HN 0.347 nan 8.310 nan 0.000 0.487 75 A N 4.109 127.043 122.820 0.191 0.000 2.067 75 A HA 0.053 4.374 4.320 0.002 0.000 0.219 75 A C 1.569 179.267 177.584 0.190 0.000 1.158 75 A CA 0.985 53.120 52.037 0.163 0.000 0.661 75 A CB -0.838 18.224 19.000 0.103 0.000 0.801 75 A HN 1.030 nan 8.150 nan 0.000 0.452 76 W N -0.508 120.825 121.300 0.055 0.000 2.358 76 W HA -0.189 4.472 4.660 0.000 0.000 0.303 76 W C 1.723 178.262 176.519 0.033 0.000 1.208 76 W CA 1.805 59.166 57.345 0.028 0.000 1.274 76 W CB -0.327 29.161 29.460 0.046 0.000 1.138 76 W HN 0.345 nan 8.180 nan 0.000 0.515 77 F N 1.654 121.799 119.950 0.325 0.000 2.146 77 F HA -0.174 4.353 4.527 0.000 0.000 0.298 77 F C 2.004 177.793 175.800 -0.018 0.000 1.096 77 F CA 2.328 60.422 58.000 0.157 0.000 1.275 77 F CB -0.660 38.517 39.000 0.295 0.000 1.008 77 F HN -0.248 nan 8.300 nan 0.000 0.480 78 D N 0.233 120.732 120.400 0.166 0.000 2.178 78 D HA -0.206 4.435 4.640 0.002 0.000 0.201 78 D C 2.099 178.332 176.300 -0.111 0.000 0.980 78 D CA 1.339 55.383 54.000 0.073 0.000 0.842 78 D CB -0.438 40.447 40.800 0.141 0.000 0.948 78 D HN 0.550 nan 8.370 nan 0.000 0.472 79 E N 0.347 120.425 120.200 -0.203 0.000 2.150 79 E HA -0.139 4.212 4.350 0.002 0.000 0.193 79 E C 1.841 178.170 176.600 -0.452 0.000 0.985 79 E CA 0.784 57.017 56.400 -0.279 0.000 0.814 79 E CB 0.258 29.787 29.700 -0.285 0.000 0.752 79 E HN 0.156 nan 8.360 nan 0.000 0.466 80 R N -0.913 119.140 120.500 -0.745 0.000 2.146 80 R HA 0.109 4.450 4.340 0.002 0.000 0.206 80 R C 0.352 176.187 176.300 -0.776 0.000 1.049 80 R CA -0.109 55.297 56.100 -1.156 0.000 1.029 80 R CB 0.040 28.998 30.300 -2.237 0.000 0.949 80 R HN 0.046 nan 8.270 nan 0.000 0.471 81 F N 2.410 121.940 119.950 -0.701 0.000 2.495 81 F HA 0.146 4.673 4.527 0.001 0.000 0.365 81 F C -0.049 175.745 175.800 -0.011 0.000 1.090 81 F CA -0.429 57.469 58.000 -0.169 0.000 1.235 81 F CB 0.523 39.147 39.000 -0.626 0.000 1.119 81 F HN -0.127 nan 8.300 nan 0.000 0.562 82 N N 5.912 124.440 118.700 -0.286 0.000 2.573 82 N HA 0.173 4.914 4.740 0.002 0.000 0.262 82 N C 0.654 175.856 175.510 -0.512 0.000 1.029 82 N CA -0.486 52.365 53.050 -0.331 0.000 0.882 82 N CB 0.746 39.070 38.487 -0.271 0.000 1.204 82 N HN 0.850 nan 8.380 nan 0.000 0.519 83 R N 1.732 121.975 120.500 -0.427 0.000 2.200 83 R HA -0.077 4.264 4.340 0.002 0.000 0.234 83 R C 0.585 176.799 176.300 -0.143 0.000 1.127 83 R CA 0.839 56.767 56.100 -0.286 0.000 0.989 83 R CB 0.027 30.345 30.300 0.031 0.000 0.869 83 R HN 0.671 nan 8.270 nan 0.000 0.459 87 P HA 0.056 nan 4.420 nan 0.000 0.240 87 P C -0.106 176.955 177.300 -0.399 0.000 1.190 87 P CA 0.482 62.966 63.100 -1.027 0.000 0.781 87 P CB 0.903 31.561 31.700 -1.736 0.000 0.931 88 L N 0.015 121.170 121.223 -0.113 0.000 2.362 88 L HA 0.392 4.733 4.340 0.002 0.000 0.271 88 L C 0.006 176.973 176.870 0.161 0.000 1.002 88 L CA -1.451 53.435 54.840 0.076 0.000 0.818 88 L CB 2.162 44.265 42.059 0.073 0.000 1.298 88 L HN -0.206 nan 8.230 nan 0.000 0.420 89 L N 2.715 124.024 121.223 0.144 0.000 2.416 89 L HA 0.447 4.788 4.340 0.002 0.000 0.272 89 L C 0.317 177.276 176.870 0.147 0.000 1.161 89 L CA 0.706 55.596 54.840 0.084 0.000 0.845 89 L CB 1.081 43.159 42.059 0.032 0.000 1.119 89 L HN 0.808 nan 8.230 nan 0.000 0.464 90 T N 1.041 115.627 114.554 0.053 0.000 2.865 90 T HA 0.659 5.010 4.350 0.002 0.000 0.294 90 T C 0.735 175.331 174.700 -0.173 0.000 1.119 90 T CA -0.300 61.644 62.100 -0.261 0.000 1.007 90 T CB 1.214 69.983 68.868 -0.166 0.000 1.225 90 T HN 0.593 nan 8.240 nan 0.000 0.515 91 A N 0.516 123.084 122.820 -0.420 0.000 1.972 91 A HA -0.007 4.314 4.320 0.002 0.000 0.219 91 A C 2.164 179.751 177.584 0.005 0.000 1.169 91 A CA 1.886 53.877 52.037 -0.077 0.000 0.635 91 A CB -0.838 18.090 19.000 -0.119 0.000 0.810 91 A HN 0.905 nan 8.150 nan 0.000 0.446 92 K N 0.069 120.448 120.400 -0.036 0.000 2.217 92 K HA -0.141 4.180 4.320 0.002 0.000 0.202 92 K C 1.015 177.643 176.600 0.047 0.000 1.051 92 K CA 1.461 57.748 56.287 0.000 0.000 0.952 92 K CB -0.078 32.410 32.500 -0.021 0.000 0.736 92 K HN 0.658 nan 8.250 nan 0.000 0.453 93 N N -0.846 117.903 118.700 0.082 0.000 2.187 93 N HA 0.076 4.817 4.740 0.002 0.000 0.212 93 N C 0.803 176.468 175.510 0.257 0.000 1.152 93 N CA 0.288 53.433 53.050 0.158 0.000 0.872 93 N CB 0.607 39.193 38.487 0.165 0.000 1.025 93 N HN 0.078 nan 8.380 nan 0.000 0.514 94 A N -0.265 122.654 122.820 0.165 0.000 2.167 94 A HA -0.105 4.216 4.320 0.002 0.000 0.214 94 A C 0.739 178.369 177.584 0.076 0.000 1.151 94 A CA 0.074 52.166 52.037 0.093 0.000 0.735 94 A CB -0.994 18.076 19.000 0.116 0.000 0.802 94 A HN 0.593 nan 8.150 nan 0.000 0.467 95 H N 0.929 120.022 119.070 0.038 0.000 3.026 95 H HA 0.274 4.831 4.556 0.001 0.000 0.289 95 H C -0.787 174.557 175.328 0.027 0.000 1.022 95 H CA 0.126 56.177 56.048 0.005 0.000 1.477 95 H CB 0.095 29.860 29.762 0.005 0.000 1.510 95 H HN 0.230 nan 8.280 nan 0.000 0.535 96 L N 4.591 125.499 121.223 -0.525 0.000 2.357 96 L HA 0.148 4.489 4.340 0.002 0.000 0.273 96 L C 0.741 177.293 176.870 -0.530 0.000 1.080 96 L CA -0.850 53.773 54.840 -0.361 0.000 0.803 96 L CB 1.179 43.144 42.059 -0.156 0.000 1.174 96 L HN 0.569 nan 8.230 nan 0.000 0.443 97 E N 1.397 121.473 120.200 -0.206 0.000 2.415 97 E HA -0.083 4.268 4.350 0.002 0.000 0.262 97 E C 0.619 177.235 176.600 0.025 0.000 1.038 97 E CA 0.086 56.446 56.400 -0.068 0.000 0.921 97 E CB 0.930 30.636 29.700 0.010 0.000 0.950 97 E HN 0.470 nan 8.360 nan 0.000 0.438 98 E N 2.001 122.248 120.200 0.077 0.000 2.070 98 E HA -0.238 4.113 4.350 0.002 0.000 0.197 98 E C 1.232 177.946 176.600 0.190 0.000 1.004 98 E CA 2.091 58.586 56.400 0.158 0.000 0.805 98 E CB 0.048 29.828 29.700 0.135 0.000 0.744 98 E HN 0.564 nan 8.360 nan 0.000 0.451 99 D N -1.244 119.242 120.400 0.142 0.000 2.144 99 D HA -0.147 4.494 4.640 0.002 0.000 0.199 99 D C 1.725 178.153 176.300 0.213 0.000 0.984 99 D CA 1.774 55.864 54.000 0.150 0.000 0.834 99 D CB -1.015 39.845 40.800 0.099 0.000 0.955 99 D HN 0.161 nan 8.370 nan 0.000 0.465 100 T N -0.467 114.201 114.554 0.190 0.000 2.777 100 T HA -0.170 4.181 4.350 0.002 0.000 0.266 100 T C 1.580 176.531 174.700 0.418 0.000 1.040 100 T CA 1.143 63.397 62.100 0.255 0.000 1.141 100 T CB -0.625 68.329 68.868 0.143 0.000 0.868 100 T HN 0.187 nan 8.240 nan 0.000 0.444 101 Y N 2.205 122.621 120.300 0.193 0.000 2.181 101 Y HA -0.053 4.497 4.550 0.001 0.000 0.288 101 Y C 2.187 178.264 175.900 0.295 0.000 1.146 101 Y CA 1.071 59.314 58.100 0.239 0.000 1.164 101 Y CB -0.265 38.270 38.460 0.126 0.000 0.982 101 Y HN 0.064 nan 8.280 nan 0.000 0.515 102 K N -1.263 119.227 120.400 0.149 0.000 2.057 102 K HA -0.247 4.074 4.320 0.002 0.000 0.207 102 K C 2.009 178.644 176.600 0.059 0.000 1.049 102 K CA 1.679 57.967 56.287 0.000 0.000 0.931 102 K CB -0.778 31.767 32.500 0.076 0.000 0.714 102 K HN 0.485 nan 8.250 nan 0.000 0.440 103 W N 0.692 122.012 121.300 0.034 0.000 2.335 103 W HA -0.264 4.398 4.660 0.003 0.000 0.311 103 W C 1.956 178.497 176.519 0.037 0.000 1.213 103 W CA 1.442 58.806 57.345 0.032 0.000 1.274 103 W CB -0.432 29.074 29.460 0.077 0.000 1.148 103 W HN 0.227 nan 8.180 nan 0.000 0.498 104 W N 0.630 121.954 121.300 0.039 0.000 2.388 104 W HA -0.132 4.529 4.660 0.002 0.000 0.294 104 W C 2.013 178.321 176.519 -0.351 0.000 1.212 104 W CA 2.161 59.383 57.345 -0.204 0.000 1.271 104 W CB -0.648 28.895 29.460 0.138 0.000 1.126 104 W HN -0.155 nan 8.180 nan 0.000 0.535 105 L N 0.658 121.692 121.223 -0.315 0.000 2.141 105 L HA -0.174 4.167 4.340 0.002 0.000 0.209 105 L C 2.502 179.083 176.870 -0.482 0.000 1.094 105 L CA 0.946 55.483 54.840 -0.505 0.000 0.763 105 L CB -0.715 41.065 42.059 -0.465 0.000 0.908 105 L HN -0.152 nan 8.230 nan 0.000 0.437 106 R N 0.111 120.344 120.500 -0.446 0.000 2.280 106 R HA 0.002 4.343 4.340 0.002 0.000 0.207 106 R C 2.067 178.062 176.300 -0.508 0.000 1.043 106 R CA 0.664 56.518 56.100 -0.411 0.000 1.006 106 R CB -0.493 29.604 30.300 -0.338 0.000 0.885 106 R HN 0.425 nan 8.270 nan 0.000 0.467 107 L N 0.258 121.060 121.223 -0.702 0.000 2.017 107 L HA -0.193 4.148 4.340 0.002 0.000 0.208 107 L C 1.753 178.316 176.870 -0.512 0.000 1.073 107 L CA 1.676 56.084 54.840 -0.719 0.000 0.745 107 L CB -0.297 41.139 42.059 -1.039 0.000 0.894 107 L HN 0.195 nan 8.230 nan 0.000 0.432 108 Q N -1.025 118.474 119.800 -0.502 0.000 2.164 108 Q HA 0.188 4.529 4.340 0.002 0.000 0.226 108 Q C -0.217 175.611 176.000 -0.287 0.000 0.813 108 Q CA -0.263 55.321 55.803 -0.365 0.000 0.978 108 Q CB 1.091 29.631 28.738 -0.330 0.000 1.149 108 Q HN 0.249 nan 8.270 nan 0.000 0.489 109 R N 1.758 122.073 120.500 -0.309 0.000 3.336 109 R HA -0.152 4.189 4.340 0.002 0.000 0.260 109 R C -0.949 175.247 176.300 -0.173 0.000 1.032 109 R CA 0.459 56.423 56.100 -0.227 0.000 0.693 109 R CB -1.718 28.467 30.300 -0.192 0.000 1.134 109 R HN 0.342 nan 8.270 nan 0.000 0.433 110 E N 1.417 121.507 120.200 -0.183 0.000 2.413 110 E HA 0.017 4.368 4.350 0.002 0.000 0.263 110 E C -0.030 176.516 176.600 -0.089 0.000 1.015 110 E CA 0.182 56.512 56.400 -0.117 0.000 0.916 110 E CB 0.604 30.236 29.700 -0.114 0.000 0.947 110 E HN 0.097 nan 8.360 nan 0.000 0.440 111 K N 2.526 122.892 120.400 -0.057 0.000 2.322 111 K HA -0.021 4.300 4.320 0.002 0.000 0.283 111 K C -0.090 176.497 176.600 -0.021 0.000 1.042 111 K CA 0.072 56.335 56.287 -0.040 0.000 0.958 111 K CB 0.563 33.045 32.500 -0.030 0.000 0.984 111 K HN 0.544 nan 8.250 nan 0.000 0.473 112 Q N 1.213 121.005 119.800 -0.014 0.000 2.429 112 Q HA -0.154 4.187 4.340 0.002 0.000 0.365 112 Q C -2.157 173.855 176.000 0.021 0.000 1.384 112 Q CA -0.247 55.561 55.803 0.007 0.000 1.089 112 Q CB -1.376 27.369 28.738 0.011 0.000 1.264 112 Q HN 0.256 nan 8.270 nan 0.000 0.342 113 P HA 0.110 nan 4.420 nan 0.000 0.269 113 P C -0.354 176.997 177.300 0.086 0.000 1.215 113 P CA -0.105 63.027 63.100 0.053 0.000 0.780 113 P CB 0.610 32.347 31.700 0.063 0.000 0.898 114 N N 1.454 120.207 118.700 0.088 0.000 2.444 114 N HA 0.013 4.754 4.740 0.002 0.000 0.255 114 N C 0.527 176.106 175.510 0.114 0.000 1.255 114 N CA -0.094 53.006 53.050 0.083 0.000 0.933 114 N CB 0.058 38.584 38.487 0.064 0.000 1.143 114 N HN 0.498 nan 8.380 nan 0.000 0.453 115 N N 1.303 120.055 118.700 0.087 0.000 2.458 115 N HA -0.092 4.649 4.740 0.002 0.000 0.258 115 N C 0.919 176.466 175.510 0.062 0.000 1.219 115 N CA -0.241 52.857 53.050 0.079 0.000 0.902 115 N CB 0.657 39.171 38.487 0.045 0.000 1.076 115 N HN 0.391 nan 8.380 nan 0.000 0.455 116 L N 4.898 126.143 121.223 0.036 0.000 2.072 116 L HA -0.044 4.297 4.340 0.002 0.000 0.205 116 L C 1.717 178.562 176.870 -0.042 0.000 1.079 116 L CA 1.524 56.372 54.840 0.013 0.000 0.752 116 L CB -0.660 41.336 42.059 -0.106 0.000 0.906 116 L HN 0.599 nan 8.230 nan 0.000 0.436 117 N N -0.168 118.498 118.700 -0.057 0.000 2.244 117 N HA -0.155 4.586 4.740 0.002 0.000 0.183 117 N C 1.347 176.848 175.510 -0.015 0.000 1.016 117 N CA 1.366 54.397 53.050 -0.032 0.000 0.866 117 N CB -0.325 38.154 38.487 -0.013 0.000 0.980 117 N HN 0.402 nan 8.380 nan 0.000 0.430 118 D N 0.396 120.793 120.400 -0.005 0.000 2.117 118 D HA -0.066 4.575 4.640 0.002 0.000 0.197 118 D C 1.717 178.010 176.300 -0.013 0.000 0.987 118 D CA 1.076 55.076 54.000 -0.000 0.000 0.829 118 D CB -0.444 40.363 40.800 0.011 0.000 0.961 118 D HN 0.196 nan 8.370 nan 0.000 0.460 119 T N 0.884 115.432 114.554 -0.011 0.000 2.708 119 T HA -0.054 4.297 4.350 0.002 0.000 0.266 119 T C 2.213 176.856 174.700 -0.095 0.000 1.037 119 T CA 0.572 62.657 62.100 -0.025 0.000 1.146 119 T CB -0.180 68.700 68.868 0.020 0.000 0.865 119 T HN 0.147 nan 8.240 nan 0.000 0.435 120 I N 0.629 121.125 120.570 -0.123 0.000 2.315 120 I HA -0.137 4.034 4.170 0.002 0.000 0.248 120 I C 2.789 178.783 176.117 -0.205 0.000 1.117 120 I CA 1.030 62.177 61.300 -0.256 0.000 1.404 120 I CB -0.350 37.536 38.000 -0.190 0.000 1.071 120 I HN 0.134 nan 8.210 nan 0.000 0.419 121 R N 1.134 121.601 120.500 -0.055 0.000 2.080 121 R HA -0.249 4.092 4.340 0.002 0.000 0.236 121 R C 2.237 178.530 176.300 -0.011 0.000 1.137 121 R CA 2.032 58.141 56.100 0.014 0.000 0.943 121 R CB -0.223 30.090 30.300 0.021 0.000 0.846 121 R HN 0.356 nan 8.270 nan 0.000 0.431 122 E N 0.063 120.236 120.200 -0.045 0.000 2.150 122 E HA -0.190 4.161 4.350 0.002 0.000 0.193 122 E C 2.020 178.574 176.600 -0.077 0.000 0.985 122 E CA 0.864 57.240 56.400 -0.041 0.000 0.814 122 E CB -0.011 29.666 29.700 -0.039 0.000 0.752 122 E HN 0.246 nan 8.360 nan 0.000 0.466 123 L N 0.086 121.204 121.223 -0.176 0.000 2.017 123 L HA -0.149 4.192 4.340 0.002 0.000 0.208 123 L C 1.567 178.320 176.870 -0.195 0.000 1.073 123 L CA 1.667 56.346 54.840 -0.268 0.000 0.745 123 L CB -0.362 41.400 42.059 -0.494 0.000 0.894 123 L HN 0.090 nan 8.230 nan 0.000 0.432 124 F N -0.278 119.666 119.950 -0.010 0.000 2.804 124 F HA 0.103 4.631 4.527 0.002 0.000 0.303 124 F C 2.147 177.940 175.800 -0.012 0.000 1.154 124 F CA 0.176 58.169 58.000 -0.011 0.000 1.401 124 F CB -0.948 38.046 39.000 -0.011 0.000 1.106 124 F HN 0.303 nan 8.300 nan 0.000 0.568 125 Q N -0.964 118.906 119.800 0.117 0.000 2.432 125 Q HA 0.005 4.346 4.340 0.002 0.000 0.205 125 Q C 1.774 177.801 176.000 0.045 0.000 0.945 125 Q CA 0.694 56.537 55.803 0.066 0.000 0.924 125 Q CB 0.353 29.109 28.738 0.030 0.000 1.016 125 Q HN 0.316 nan 8.270 nan 0.000 0.503 126 V N -0.489 119.453 119.914 0.046 0.000 2.840 126 V HA 0.051 4.172 4.120 0.002 0.000 0.234 126 V C 0.846 176.965 176.094 0.040 0.000 1.159 126 V CA 0.377 62.685 62.300 0.014 0.000 1.194 126 V CB 0.677 32.482 31.823 -0.031 0.000 0.971 126 V HN 0.187 nan 8.190 nan 0.000 0.494 127 V N -1.853 118.116 119.914 0.091 0.000 3.096 127 V HA 0.636 4.757 4.120 0.002 0.000 0.319 127 V C -2.840 173.378 176.094 0.207 0.000 1.082 127 V CA -2.651 59.724 62.300 0.125 0.000 1.022 127 V CB 0.883 32.778 31.823 0.121 0.000 1.103 127 V HN 0.203 nan 8.190 nan 0.000 0.455 128 P HA 0.312 nan 4.420 nan 0.000 0.271 128 P C 0.493 177.736 177.300 -0.094 0.000 1.220 128 P CA 0.359 63.481 63.100 0.036 0.000 0.768 128 P CB 0.939 32.644 31.700 0.007 0.000 0.848 129 G N 1.980 110.600 108.800 -0.299 0.000 3.337 129 G HA2 -0.007 3.954 3.960 0.002 0.000 0.246 129 G HA3 -0.007 3.954 3.960 0.002 0.000 0.246 129 G C 0.639 175.162 174.900 -0.628 0.000 1.131 129 G CA 0.077 44.591 45.100 -0.977 0.000 0.773 129 G HN 0.438 nan 8.290 nan 0.000 0.544 130 N N 0.435 118.941 118.700 -0.323 0.000 2.547 130 N HA 0.079 4.820 4.740 0.002 0.000 0.285 130 N C 0.250 175.687 175.510 -0.122 0.000 1.600 130 N CA -0.405 52.524 53.050 -0.203 0.000 0.872 130 N CB 0.773 39.179 38.487 -0.134 0.000 1.412 130 N HN 0.075 nan 8.380 nan 0.000 0.489 131 V N -1.177 118.667 119.914 -0.117 0.000 2.872 131 V HA 0.246 4.367 4.120 0.002 0.000 0.307 131 V C 0.494 176.567 176.094 -0.034 0.000 1.072 131 V CA -0.602 61.670 62.300 -0.046 0.000 1.148 131 V CB 0.649 32.467 31.823 -0.008 0.000 0.954 131 V HN 0.298 nan 8.190 nan 0.000 0.490 132 D N 4.241 124.637 120.400 -0.007 0.000 2.417 132 D HA 0.283 4.924 4.640 0.002 0.000 0.250 132 D C -1.711 174.584 176.300 -0.008 0.000 1.166 132 D CA -1.348 52.648 54.000 -0.005 0.000 0.881 132 D CB 1.538 42.346 40.800 0.013 0.000 1.164 132 D HN 0.473 nan 8.370 nan 0.000 0.467 133 P HA -0.036 nan 4.420 nan 0.000 0.225 133 P C 0.373 177.615 177.300 -0.097 0.000 1.148 133 P CA 0.928 63.996 63.100 -0.053 0.000 0.779 133 P CB 0.215 31.878 31.700 -0.063 0.000 0.780 134 L N -1.359 119.828 121.223 -0.059 0.000 2.965 134 L HA 0.243 4.584 4.340 0.002 0.000 0.254 134 L C 0.225 177.103 176.870 0.014 0.000 1.220 134 L CA -0.237 54.565 54.840 -0.064 0.000 1.023 134 L CB -0.326 41.713 42.059 -0.033 0.000 1.355 134 L HN -0.120 nan 8.230 nan 0.000 0.545 135 L N 0.545 121.799 121.223 0.051 0.000 3.634 135 L HA -0.273 4.068 4.340 0.002 0.000 0.423 135 L C 0.140 177.104 176.870 0.156 0.000 1.253 135 L CA 0.081 55.008 54.840 0.144 0.000 0.885 135 L CB -1.373 40.838 42.059 0.253 0.000 1.789 135 L HN 0.471 nan 8.230 nan 0.000 0.904 136 E N -1.744 118.506 120.200 0.084 0.000 2.637 136 E HA -0.267 4.084 4.350 0.002 0.000 0.265 136 E C 1.357 177.985 176.600 0.048 0.000 1.073 136 E CA 1.385 57.824 56.400 0.065 0.000 0.778 136 E CB -0.905 28.843 29.700 0.081 0.000 1.362 136 E HN 0.746 nan 8.360 nan 0.000 0.413 137 K N 1.137 121.555 120.400 0.030 0.000 2.211 137 K HA -0.176 4.145 4.320 0.002 0.000 0.204 137 K C 2.115 178.714 176.600 -0.002 0.000 1.047 137 K CA 1.638 57.921 56.287 -0.006 0.000 0.935 137 K CB -0.035 32.461 32.500 -0.007 0.000 0.728 137 K HN 0.397 nan 8.250 nan 0.000 0.452 138 R N 0.340 120.846 120.500 0.009 0.000 2.241 138 R HA -0.112 4.229 4.340 0.002 0.000 0.224 138 R C 1.479 177.783 176.300 0.007 0.000 1.101 138 R CA 1.069 57.174 56.100 0.009 0.000 0.995 138 R CB -0.353 29.953 30.300 0.010 0.000 0.870 138 R HN 0.233 nan 8.270 nan 0.000 0.463 139 L N 1.629 122.858 121.223 0.010 0.000 2.607 139 L HA 0.219 4.560 4.340 0.002 0.000 0.228 139 L C 0.381 177.253 176.870 0.004 0.000 1.123 139 L CA -0.417 54.430 54.840 0.011 0.000 0.890 139 L CB 0.744 42.816 42.059 0.022 0.000 1.103 139 L HN 0.066 nan 8.230 nan 0.000 0.468 140 V N -4.779 115.130 119.914 -0.008 0.000 3.001 140 V HA 0.493 4.614 4.120 0.002 0.000 0.314 140 V C 0.772 176.853 176.094 -0.022 0.000 1.099 140 V CA -0.115 62.173 62.300 -0.019 0.000 0.989 140 V CB 1.801 33.599 31.823 -0.042 0.000 1.040 140 V HN 0.079 nan 8.190 nan 0.000 0.434 141 S N 0.107 115.794 115.700 -0.021 0.000 2.497 141 S HA 0.194 4.665 4.470 0.002 0.000 0.218 141 S C 0.531 175.116 174.600 -0.026 0.000 1.023 141 S CA 0.507 58.696 58.200 -0.019 0.000 0.913 141 S CB 0.172 63.364 63.200 -0.013 0.000 0.800 141 S HN 1.620 nan 8.310 nan 0.000 0.505 142 c N 2.389 120.967 118.600 -0.035 0.000 2.789 142 c HA 0.640 5.211 4.570 0.002 0.000 0.367 142 c C -0.608 173.445 174.090 -0.061 0.000 1.062 142 c CA -0.701 55.604 56.329 -0.039 0.000 1.297 142 c CB 0.300 42.793 42.510 -0.029 0.000 1.794 142 c HN 0.643 nan 8.230 nan 0.000 0.474 143 R N 4.955 125.403 120.500 -0.086 0.000 2.255 143 R HA 0.623 4.964 4.340 0.002 0.000 0.326 143 R C -0.449 175.799 176.300 -0.085 0.000 0.986 143 R CA -0.369 55.642 56.100 -0.149 0.000 0.847 143 R CB 0.593 30.735 30.300 -0.263 0.000 1.111 143 R HN 0.792 nan 8.270 nan 0.000 0.452 144 R N 3.821 124.300 120.500 -0.035 0.000 2.338 144 R HA 0.421 4.762 4.340 0.002 0.000 0.317 144 R C -0.957 175.462 176.300 0.198 0.000 0.968 144 R CA -0.553 55.602 56.100 0.093 0.000 0.849 144 R CB 1.617 31.964 30.300 0.078 0.000 1.128 144 R HN 0.600 nan 8.270 nan 0.000 0.448 145 c N 1.889 120.637 118.600 0.246 0.000 2.561 145 c HA 0.743 5.314 4.570 0.002 0.000 0.319 145 c C 0.089 174.193 174.090 0.024 0.000 1.198 145 c CA -0.779 55.684 56.329 0.223 0.000 1.665 145 c CB 1.633 44.274 42.510 0.218 0.000 2.258 145 c HN 0.856 nan 8.230 nan 0.000 0.493 146 A N 2.091 124.816 122.820 -0.158 0.000 2.288 146 A HA 0.750 5.071 4.320 0.002 0.000 0.320 146 A C -0.809 176.844 177.584 0.114 0.000 1.217 146 A CA -0.258 51.647 52.037 -0.220 0.000 0.840 146 A CB 0.585 19.303 19.000 -0.470 0.000 1.179 146 A HN 0.748 nan 8.150 nan 0.000 0.504 147 V N 3.678 123.728 119.914 0.226 0.000 2.357 147 V HA 0.358 4.479 4.120 0.002 0.000 0.284 147 V C -0.380 175.982 176.094 0.446 0.000 1.018 147 V CA -0.427 62.066 62.300 0.323 0.000 0.841 147 V CB 1.386 33.389 31.823 0.300 0.000 0.991 147 V HN 0.612 nan 8.190 nan 0.000 0.437 148 V N 4.898 125.023 119.914 0.351 0.000 2.334 148 V HA 0.631 4.752 4.120 0.002 0.000 0.281 148 V C 0.916 177.136 176.094 0.211 0.000 1.016 148 V CA -0.242 62.240 62.300 0.302 0.000 0.832 148 V CB 1.155 33.061 31.823 0.138 0.000 0.999 148 V HN 0.898 nan 8.190 nan 0.000 0.439 149 G N 2.820 111.695 108.800 0.126 0.000 2.563 149 G HA2 0.203 4.164 3.960 0.002 0.000 0.283 149 G HA3 0.203 4.164 3.960 0.002 0.000 0.283 149 G C 0.447 175.357 174.900 0.017 0.000 1.309 149 G CA -0.454 44.475 45.100 -0.285 0.000 1.022 149 G HN 0.605 nan 8.290 nan 0.000 0.501 150 N N -0.793 117.904 118.700 -0.004 0.000 2.230 150 N HA 0.075 4.816 4.740 0.002 0.000 0.202 150 N C 0.811 176.438 175.510 0.195 0.000 1.119 150 N CA -0.123 53.041 53.050 0.191 0.000 0.851 150 N CB 0.687 39.203 38.487 0.049 0.000 0.990 150 N HN 0.330 nan 8.380 nan 0.000 0.497 151 S N -0.422 115.341 115.700 0.106 0.000 2.560 151 S HA 0.179 4.649 4.470 0.002 0.000 0.284 151 S C 1.597 176.179 174.600 -0.031 0.000 1.327 151 S CA -0.223 57.972 58.200 -0.008 0.000 1.055 151 S CB 0.678 63.846 63.200 -0.054 0.000 0.868 151 S HN 0.395 nan 8.310 nan 0.000 0.506 152 G N 3.391 111.957 108.800 -0.389 0.000 2.708 152 G HA2 -0.193 3.768 3.960 0.002 0.000 0.210 152 G HA3 -0.193 3.768 3.960 0.002 0.000 0.210 152 G C 1.132 175.933 174.900 -0.164 0.000 1.141 152 G CA 0.655 45.467 45.100 -0.480 0.000 0.788 152 G HN 0.921 nan 8.290 nan 0.000 0.531 153 N N 0.568 119.196 118.700 -0.120 0.000 2.519 153 N HA -0.064 4.677 4.740 0.002 0.000 0.186 153 N C 1.693 177.216 175.510 0.022 0.000 1.062 153 N CA 0.645 53.684 53.050 -0.019 0.000 0.910 153 N CB -0.410 38.070 38.487 -0.010 0.000 0.958 153 N HN 0.373 nan 8.380 nan 0.000 0.445 154 L N -0.693 120.551 121.223 0.035 0.000 2.395 154 L HA 0.081 4.422 4.340 0.002 0.000 0.218 154 L C 0.450 177.276 176.870 -0.074 0.000 1.130 154 L CA 0.253 55.086 54.840 -0.012 0.000 0.826 154 L CB -0.165 41.835 42.059 -0.098 0.000 0.941 154 L HN 0.077 nan 8.230 nan 0.000 0.451 155 K N 1.522 121.926 120.400 0.007 0.000 2.436 155 K HA -0.007 4.314 4.320 0.002 0.000 0.282 155 K C 0.225 176.793 176.600 -0.053 0.000 1.044 155 K CA -0.004 56.300 56.287 0.028 0.000 1.028 155 K CB 0.356 32.934 32.500 0.131 0.000 0.919 155 K HN 0.018 nan 8.250 nan 0.000 0.474 156 E N 0.288 120.391 120.200 -0.162 0.000 2.883 156 E HA -0.233 4.118 4.350 0.002 0.000 0.271 156 E C 0.705 177.189 176.600 -0.193 0.000 1.049 156 E CA 1.467 57.715 56.400 -0.254 0.000 0.817 156 E CB -2.265 27.434 29.700 -0.001 0.000 1.407 156 E HN 0.799 nan 8.360 nan 0.000 0.434 157 S N -1.267 114.254 115.700 -0.299 0.000 2.461 157 S HA -0.076 4.395 4.470 0.002 0.000 0.228 157 S C 0.986 175.412 174.600 -0.290 0.000 1.005 157 S CA 0.632 58.581 58.200 -0.419 0.000 0.942 157 S CB -0.478 62.274 63.200 -0.747 0.000 0.776 157 S HN 0.342 nan 8.310 nan 0.000 0.514 158 Y N -0.605 119.584 120.300 -0.185 0.000 3.721 158 Y HA -0.254 4.296 4.550 0.002 0.000 0.218 158 Y C 0.290 176.208 175.900 0.031 0.000 1.188 158 Y CA 0.492 58.552 58.100 -0.067 0.000 1.607 158 Y CB -2.945 35.493 38.460 -0.036 0.000 1.496 158 Y HN 0.329 nan 8.280 nan 0.000 0.626 159 Y N -1.187 119.136 120.300 0.038 0.000 2.529 159 Y HA 0.166 4.717 4.550 0.002 0.000 0.290 159 Y C 2.155 177.974 175.900 -0.136 0.000 1.177 159 Y CA 0.321 58.402 58.100 -0.032 0.000 1.305 159 Y CB -0.575 37.866 38.460 -0.032 0.000 1.047 159 Y HN 0.339 nan 8.280 nan 0.000 0.522 160 G N 1.339 110.169 108.800 0.050 0.000 2.491 160 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 160 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 160 G C -0.425 174.461 174.900 -0.024 0.000 1.180 160 G CA 0.791 45.879 45.100 -0.021 0.000 0.774 160 G HN 0.275 nan 8.290 nan 0.000 0.562 161 P HA -0.085 nan 4.420 nan 0.000 0.216 161 P C 2.011 179.301 177.300 -0.017 0.000 1.153 161 P CA 1.775 64.881 63.100 0.011 0.000 0.848 161 P CB -0.127 31.594 31.700 0.035 0.000 0.787 162 Q N -0.674 119.108 119.800 -0.030 0.000 2.167 162 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 162 Q C 1.961 177.919 176.000 -0.070 0.000 0.970 162 Q CA 1.311 57.073 55.803 -0.069 0.000 0.855 162 Q CB -1.130 27.553 28.738 -0.092 0.000 0.911 162 Q HN 0.201 nan 8.270 nan 0.000 0.438 163 I N 1.781 122.191 120.570 -0.266 0.000 2.179 163 I HA -0.247 3.924 4.170 0.002 0.000 0.242 163 I C 1.430 177.568 176.117 0.035 0.000 1.088 163 I CA 1.387 62.490 61.300 -0.328 0.000 1.357 163 I CB -0.294 37.381 38.000 -0.541 0.000 1.051 163 I HN 0.203 nan 8.210 nan 0.000 0.409 164 D N 0.322 120.721 120.400 -0.002 0.000 2.310 164 D HA -0.114 4.527 4.640 0.002 0.000 0.212 164 D C 2.250 178.594 176.300 0.074 0.000 0.965 164 D CA 1.304 55.331 54.000 0.044 0.000 0.879 164 D CB -0.121 40.689 40.800 0.016 0.000 0.921 164 D HN 0.362 nan 8.370 nan 0.000 0.510 165 S N -0.635 115.092 115.700 0.045 0.000 2.515 165 S HA -0.092 4.379 4.470 0.002 0.000 0.231 165 S C 0.696 175.256 174.600 -0.066 0.000 0.987 165 S CA -0.009 58.167 58.200 -0.040 0.000 0.936 165 S CB -0.357 62.767 63.200 -0.126 0.000 0.766 165 S HN 0.235 nan 8.310 nan 0.000 0.528 166 H N 1.964 121.054 119.070 0.033 0.000 2.607 166 H HA 0.317 4.874 4.556 0.001 0.000 0.367 166 H C 0.950 176.342 175.328 0.107 0.000 1.181 166 H CA 0.161 56.252 56.048 0.071 0.000 1.402 166 H CB 0.455 30.280 29.762 0.106 0.000 1.474 166 H HN 0.085 nan 8.280 nan 0.000 0.596 167 D N 0.950 121.479 120.400 0.215 0.000 2.097 167 D HA -0.133 4.508 4.640 0.002 0.000 0.195 167 D C 0.003 176.585 176.300 0.470 0.000 0.989 167 D CA 1.515 55.637 54.000 0.203 0.000 0.827 167 D CB 0.136 40.940 40.800 0.006 0.000 0.966 167 D HN 0.169 nan 8.370 nan 0.000 0.456 168 F N 0.180 120.247 119.950 0.194 0.000 2.492 168 F HA 0.398 4.926 4.527 0.002 0.000 0.327 168 F C 0.167 176.081 175.800 0.191 0.000 1.079 168 F CA -1.625 56.507 58.000 0.221 0.000 0.967 168 F CB 1.832 40.959 39.000 0.213 0.000 1.169 168 F HN -0.412 nan 8.300 nan 0.000 0.472 169 V N 4.824 124.939 119.914 0.335 0.000 2.483 169 V HA 0.444 4.565 4.120 0.002 0.000 0.297 169 V C -0.751 175.460 176.094 0.196 0.000 1.027 169 V CA -0.652 61.767 62.300 0.199 0.000 0.855 169 V CB 1.860 33.749 31.823 0.111 0.000 0.995 169 V HN 0.437 nan 8.190 nan 0.000 0.424 170 L N 6.362 127.716 121.223 0.219 0.000 2.305 170 L HA 0.659 5.000 4.340 0.002 0.000 0.284 170 L C 0.329 177.316 176.870 0.196 0.000 1.013 170 L CA -0.030 54.957 54.840 0.245 0.000 0.819 170 L CB 1.415 43.730 42.059 0.428 0.000 1.227 170 L HN 0.558 nan 8.230 nan 0.000 0.417 174 K N 0.686 121.002 120.400 -0.140 0.000 2.446 174 K HA 0.402 4.723 4.320 0.002 0.000 0.203 174 K C -0.557 175.620 176.600 -0.704 0.000 1.027 174 K CA -0.144 55.965 56.287 -0.296 0.000 1.166 174 K CB 0.554 32.961 32.500 -0.155 0.000 0.869 174 K HN 0.429 nan 8.250 nan 0.000 0.504 175 A N 3.928 126.281 122.820 -0.780 0.000 2.522 175 A HA 0.113 4.434 4.320 0.002 0.000 0.256 175 A C -2.136 174.993 177.584 -0.759 0.000 1.086 175 A CA -0.776 50.459 52.037 -1.337 0.000 0.763 175 A CB -0.271 18.366 19.000 -0.605 0.000 1.024 175 A HN 0.054 nan 8.150 nan 0.000 0.502 176 P HA 0.286 nan 4.420 nan 0.000 0.287 176 P C 0.585 177.886 177.300 0.003 0.000 1.270 176 P CA -0.192 62.713 63.100 -0.326 0.000 0.844 176 P CB 1.583 33.122 31.700 -0.268 0.000 1.068 177 T N -2.612 111.998 114.554 0.094 0.000 3.023 177 T HA 0.045 4.396 4.350 0.002 0.000 0.249 177 T C 0.616 175.476 174.700 0.266 0.000 1.050 177 T CA 0.137 62.347 62.100 0.184 0.000 1.088 177 T CB -0.493 68.425 68.868 0.083 0.000 0.946 177 T HN 0.436 nan 8.240 nan 0.000 0.480 178 E N 1.320 121.635 120.200 0.192 0.000 2.415 178 E HA 0.351 4.702 4.350 0.002 0.000 0.260 178 E C 1.194 177.825 176.600 0.052 0.000 1.016 178 E CA 0.735 57.197 56.400 0.105 0.000 0.924 178 E CB -0.514 29.217 29.700 0.052 0.000 0.961 178 E HN 0.604 nan 8.360 nan 0.000 0.459 179 G N 4.040 112.777 108.800 -0.105 0.000 2.179 179 G HA2 -0.289 3.672 3.960 0.002 0.000 0.260 179 G HA3 -0.289 3.672 3.960 0.002 0.000 0.260 179 G C 0.229 174.702 174.900 -0.711 0.000 0.977 179 G CA 0.306 45.176 45.100 -0.383 0.000 0.641 179 G HN 0.581 nan 8.290 nan 0.000 0.533 180 F N 0.449 120.421 119.950 0.035 0.000 2.775 180 F HA 0.398 4.926 4.527 0.002 0.000 0.313 180 F C 1.654 177.419 175.800 -0.059 0.000 1.121 180 F CA 0.125 58.131 58.000 0.011 0.000 1.206 180 F CB 0.593 39.656 39.000 0.105 0.000 1.052 180 F HN 0.108 nan 8.300 nan 0.000 0.524 181 E N 1.217 121.449 120.200 0.053 0.000 2.118 181 E HA -0.186 4.165 4.350 0.002 0.000 0.195 181 E C 2.411 179.008 176.600 -0.005 0.000 0.992 181 E CA 1.401 57.816 56.400 0.024 0.000 0.804 181 E CB -0.274 29.433 29.700 0.013 0.000 0.741 181 E HN 0.342 nan 8.360 nan 0.000 0.458 182 A N 1.088 123.895 122.820 -0.022 0.000 1.978 182 A HA -0.227 4.094 4.320 0.002 0.000 0.220 182 A C 1.492 179.025 177.584 -0.085 0.000 1.170 182 A CA 1.923 53.947 52.037 -0.020 0.000 0.636 182 A CB -0.298 18.688 19.000 -0.023 0.000 0.810 182 A HN 0.110 nan 8.150 nan 0.000 0.448 183 D N -1.128 119.186 120.400 -0.144 0.000 2.201 183 D HA -0.007 4.634 4.640 0.002 0.000 0.209 183 D C 1.931 178.156 176.300 -0.125 0.000 0.961 183 D CA 1.810 55.703 54.000 -0.179 0.000 0.861 183 D CB 0.024 40.699 40.800 -0.208 0.000 0.997 183 D HN 0.493 nan 8.370 nan 0.000 0.486 184 V N -3.209 116.622 119.914 -0.138 0.000 3.605 184 V HA 0.575 4.696 4.120 0.002 0.000 0.284 184 V C 0.833 176.856 176.094 -0.117 0.000 1.386 184 V CA 0.651 62.838 62.300 -0.189 0.000 1.053 184 V CB 0.139 31.732 31.823 -0.384 0.000 0.857 184 V HN 0.205 nan 8.190 nan 0.000 0.436 185 G N 1.216 109.977 108.800 -0.064 0.000 2.707 185 G HA2 -0.057 3.904 3.960 0.002 0.000 0.686 185 G HA3 -0.057 3.904 3.960 0.002 0.000 0.686 185 G C 0.280 175.177 174.900 -0.006 0.000 1.315 185 G CA 0.346 45.423 45.100 -0.038 0.000 0.832 185 G HN 1.548 nan 8.290 nan 0.000 0.573 186 S N -1.181 114.521 115.700 0.003 0.000 2.526 186 S HA 0.310 4.781 4.470 0.002 0.000 0.220 186 S C 0.748 175.356 174.600 0.014 0.000 1.017 186 S CA 1.088 59.296 58.200 0.014 0.000 0.930 186 S CB 0.425 63.633 63.200 0.012 0.000 0.856 186 S HN 0.844 nan 8.310 nan 0.000 0.497 187 K N 1.776 122.185 120.400 0.015 0.000 2.172 187 K HA 0.459 4.780 4.320 0.002 0.000 0.276 187 K C -1.289 175.328 176.600 0.029 0.000 1.013 187 K CA 0.009 56.311 56.287 0.025 0.000 0.913 187 K CB 0.818 33.343 32.500 0.042 0.000 1.055 187 K HN 0.116 nan 8.250 nan 0.000 0.461 188 T N 2.425 116.991 114.554 0.020 0.000 2.937 188 T HA 0.116 4.467 4.350 0.002 0.000 0.297 188 T C 0.690 175.368 174.700 -0.036 0.000 0.991 188 T CA -0.745 61.368 62.100 0.022 0.000 0.990 188 T CB 1.664 70.561 68.868 0.049 0.000 0.991 188 T HN 0.766 nan 8.240 nan 0.000 0.440 189 T N -0.602 113.920 114.554 -0.054 0.000 3.039 189 T HA 0.187 4.538 4.350 0.002 0.000 0.250 189 T C 0.251 174.533 174.700 -0.698 0.000 1.052 189 T CA 0.507 62.423 62.100 -0.308 0.000 1.125 189 T CB -0.105 68.623 68.868 -0.233 0.000 0.908 189 T HN 0.659 nan 8.240 nan 0.000 0.473 190 H N -0.003 118.965 119.070 -0.170 0.000 2.954 190 H HA 0.633 5.190 4.556 0.002 0.000 0.361 190 H C -1.442 173.788 175.328 -0.163 0.000 1.122 190 H CA -0.803 55.106 56.048 -0.232 0.000 1.217 190 H CB 1.331 30.880 29.762 -0.356 0.000 1.776 190 H HN 0.176 nan 8.280 nan 0.000 0.533 191 H N 3.047 122.004 119.070 -0.188 0.000 2.840 191 H HA 0.244 4.801 4.556 0.002 0.000 0.340 191 H C -1.284 173.971 175.328 -0.122 0.000 1.004 191 H CA -0.853 55.133 56.048 -0.103 0.000 1.288 191 H CB 0.638 30.359 29.762 -0.069 0.000 1.607 191 H HN 0.484 nan 8.280 nan 0.000 0.522 192 F N 4.463 124.507 119.950 0.156 0.000 2.427 192 F HA 0.319 4.847 4.527 0.001 0.000 0.352 192 F C 0.757 176.710 175.800 0.255 0.000 1.100 192 F CA -0.201 57.906 58.000 0.178 0.000 1.191 192 F CB 1.012 40.081 39.000 0.115 0.000 1.128 192 F HN 0.242 nan 8.300 nan 0.000 0.533 193 V N 1.330 121.498 119.914 0.423 0.000 3.159 193 V HA 0.761 4.882 4.120 0.002 0.000 0.308 193 V C -1.474 174.835 176.094 0.357 0.000 1.190 193 V CA -1.219 61.255 62.300 0.290 0.000 1.037 193 V CB 1.832 33.853 31.823 0.330 0.000 1.060 193 V HN 0.692 nan 8.190 nan 0.000 0.437 194 Y N -1.157 119.280 120.300 0.229 0.000 2.665 194 Y HA 0.836 5.387 4.550 0.002 0.000 0.336 194 Y C -2.638 173.142 175.900 -0.200 0.000 1.085 194 Y CA -2.796 55.374 58.100 0.117 0.000 1.096 194 Y CB 0.720 39.364 38.460 0.307 0.000 1.301 194 Y HN 0.331 nan 8.280 nan 0.000 0.493 195 P HA -0.100 nan 4.420 nan 0.000 0.218 195 P C 0.288 177.218 177.300 -0.617 0.000 1.148 195 P CA 1.956 64.290 63.100 -1.277 0.000 0.822 195 P CB 0.245 31.049 31.700 -1.493 0.000 0.784 196 E N -1.066 118.971 120.200 -0.272 0.000 2.502 196 E HA -0.003 4.348 4.350 0.002 0.000 0.194 196 E C 1.180 177.664 176.600 -0.193 0.000 1.062 196 E CA 0.624 56.918 56.400 -0.176 0.000 0.867 196 E CB -0.452 29.200 29.700 -0.080 0.000 0.888 196 E HN 0.259 nan 8.360 nan 0.000 0.510 197 S N -0.623 114.800 115.700 -0.461 0.000 2.846 197 S HA 0.216 4.687 4.470 0.002 0.000 0.249 197 S C -0.105 174.364 174.600 -0.218 0.000 1.028 197 S CA -0.845 57.077 58.200 -0.463 0.000 1.043 197 S CB -0.353 62.242 63.200 -1.008 0.000 0.990 197 S HN 0.153 nan 8.310 nan 0.000 0.564 198 F N 4.032 123.836 119.950 -0.242 0.000 2.375 198 F HA 0.683 5.211 4.527 0.001 0.000 0.333 198 F C 0.121 175.864 175.800 -0.095 0.000 1.104 198 F CA -0.706 57.224 58.000 -0.117 0.000 1.149 198 F CB 0.949 39.955 39.000 0.009 0.000 1.190 198 F HN 0.351 nan 8.300 nan 0.000 0.533 199 R N 3.320 123.130 120.500 -1.150 0.000 2.808 199 R HA 0.454 4.795 4.340 0.002 0.000 0.272 199 R C -1.241 174.184 176.300 -1.459 0.000 0.995 199 R CA -1.054 54.478 56.100 -0.946 0.000 0.917 199 R CB 1.055 31.038 30.300 -0.527 0.000 1.217 199 R HN 0.428 nan 8.270 nan 0.000 0.471 200 E N 1.966 121.777 120.200 -0.648 0.000 2.452 200 E HA 0.043 4.394 4.350 0.002 0.000 0.261 200 E C -0.315 176.061 176.600 -0.372 0.000 0.987 200 E CA 0.265 56.466 56.400 -0.332 0.000 0.926 200 E CB 0.544 30.213 29.700 -0.052 0.000 0.934 200 E HN 0.385 nan 8.360 nan 0.000 0.452 201 L N 1.437 122.512 121.223 -0.246 0.000 2.331 201 L HA 0.451 4.792 4.340 0.002 0.000 0.275 201 L C 0.583 177.386 176.870 -0.112 0.000 1.022 201 L CA -1.086 53.618 54.840 -0.227 0.000 0.812 201 L CB 1.544 43.477 42.059 -0.210 0.000 1.257 201 L HN 0.490 nan 8.230 nan 0.000 0.435 202 A N 1.730 124.490 122.820 -0.101 0.000 2.547 202 A HA 0.028 4.349 4.320 0.002 0.000 0.233 202 A C 1.124 178.676 177.584 -0.052 0.000 1.067 202 A CA 0.074 52.074 52.037 -0.062 0.000 0.763 202 A CB 0.193 19.163 19.000 -0.050 0.000 1.007 202 A HN 0.927 nan 8.150 nan 0.000 0.506 203 Q N 0.212 119.989 119.800 -0.039 0.000 2.291 203 Q HA -0.091 4.250 4.340 0.002 0.000 0.205 203 Q C -0.083 175.890 176.000 -0.044 0.000 0.970 203 Q CA 1.405 57.187 55.803 -0.035 0.000 0.876 203 Q CB 0.000 28.723 28.738 -0.026 0.000 0.935 203 Q HN 0.734 nan 8.270 nan 0.000 0.455 204 E N 1.202 121.372 120.200 -0.051 0.000 2.437 204 E HA 0.188 4.539 4.350 0.002 0.000 0.195 204 E C -0.457 176.080 176.600 -0.105 0.000 1.029 204 E CA -0.165 56.195 56.400 -0.066 0.000 0.948 204 E CB 0.863 30.531 29.700 -0.053 0.000 1.082 204 E HN 0.100 nan 8.360 nan 0.000 0.456 205 V N 1.537 121.391 119.914 -0.100 0.000 2.461 205 V HA 0.119 4.240 4.120 0.002 0.000 0.275 205 V C 0.909 176.912 176.094 -0.152 0.000 1.047 205 V CA -0.217 62.001 62.300 -0.137 0.000 0.955 205 V CB 1.419 33.188 31.823 -0.091 0.000 0.988 205 V HN 0.069 nan 8.190 nan 0.000 0.471 209 L N 7.320 128.676 121.223 0.221 0.000 2.360 209 L HA 0.474 4.815 4.340 0.002 0.000 0.276 209 L C -0.650 176.385 176.870 0.276 0.000 1.121 209 L CA -0.035 54.977 54.840 0.286 0.000 0.845 209 L CB 1.450 43.674 42.059 0.276 0.000 1.143 209 L HN 0.337 nan 8.230 nan 0.000 0.452 210 V N 7.905 127.974 119.914 0.257 0.000 2.318 210 V HA 0.343 4.464 4.120 0.002 0.000 0.271 210 V C -2.089 173.880 176.094 -0.208 0.000 1.030 210 V CA -1.339 60.962 62.300 0.000 0.000 0.844 210 V CB 1.127 32.901 31.823 -0.082 0.000 1.015 210 V HN 0.696 nan 8.190 nan 0.000 0.460 211 P HA 0.405 nan 4.420 nan 0.000 0.297 211 P C -0.386 176.855 177.300 -0.098 0.000 1.319 211 P CA -0.346 62.771 63.100 0.028 0.000 0.810 211 P CB 1.237 33.099 31.700 0.271 0.000 0.947 212 F N 2.434 122.438 119.950 0.091 0.000 2.678 212 F HA 0.239 4.767 4.527 0.002 0.000 0.305 212 F C 1.261 176.639 175.800 -0.703 0.000 1.090 212 F CA 0.207 58.042 58.000 -0.276 0.000 1.272 212 F CB 0.442 39.197 39.000 -0.409 0.000 1.060 212 F HN 0.265 nan 8.300 nan 0.000 0.576 213 K N -2.695 117.481 120.400 -0.374 0.000 2.625 213 K HA 0.326 4.647 4.320 0.002 0.000 0.284 213 K C 0.071 176.557 176.600 -0.190 0.000 0.984 213 K CA -0.534 55.356 56.287 -0.663 0.000 0.865 213 K CB 0.915 33.200 32.500 -0.359 0.000 1.468 213 K HN -0.266 nan 8.250 nan 0.000 0.407 214 T N 0.576 115.053 114.554 -0.128 0.000 2.699 214 T HA -0.185 4.166 4.350 0.002 0.000 0.268 214 T C 1.574 176.370 174.700 0.160 0.000 1.036 214 T CA 2.400 64.635 62.100 0.225 0.000 1.147 214 T CB -0.417 68.573 68.868 0.203 0.000 0.862 214 T HN 0.699 nan 8.240 nan 0.000 0.446 215 T N 1.856 116.459 114.554 0.082 0.000 2.849 215 T HA -0.128 4.223 4.350 0.002 0.000 0.270 215 T C 1.606 176.402 174.700 0.160 0.000 1.066 215 T CA 1.279 63.441 62.100 0.102 0.000 1.130 215 T CB -0.452 68.454 68.868 0.063 0.000 0.864 215 T HN 0.389 nan 8.240 nan 0.000 0.481 216 D N 0.958 121.456 120.400 0.163 0.000 2.144 216 D HA 0.019 4.660 4.640 0.002 0.000 0.200 216 D C 2.066 178.541 176.300 0.291 0.000 0.978 216 D CA 0.656 54.787 54.000 0.219 0.000 0.833 216 D CB -0.294 40.630 40.800 0.207 0.000 0.961 216 D HN 0.353 nan 8.370 nan 0.000 0.470 217 L N 0.643 122.004 121.223 0.229 0.000 2.072 217 L HA -0.087 4.254 4.340 0.002 0.000 0.205 217 L C 2.273 179.209 176.870 0.110 0.000 1.079 217 L CA 0.986 55.915 54.840 0.149 0.000 0.752 217 L CB -0.394 41.724 42.059 0.098 0.000 0.906 217 L HN -0.034 nan 8.230 nan 0.000 0.436 218 E N -0.525 119.750 120.200 0.125 0.000 2.118 218 E HA -0.288 4.063 4.350 0.002 0.000 0.195 218 E C 1.906 178.569 176.600 0.106 0.000 0.992 218 E CA 1.623 58.076 56.400 0.088 0.000 0.804 218 E CB -0.236 29.519 29.700 0.091 0.000 0.741 218 E HN 0.532 nan 8.360 nan 0.000 0.458 219 W N 1.105 122.395 121.300 -0.017 0.000 2.363 219 W HA -0.192 4.469 4.660 0.001 0.000 0.296 219 W C 1.926 178.403 176.519 -0.070 0.000 1.212 219 W CA 1.095 58.413 57.345 -0.044 0.000 1.260 219 W CB -0.273 29.164 29.460 -0.037 0.000 1.131 219 W HN -0.205 nan 8.180 nan 0.000 0.530 220 V N 1.439 121.326 119.914 -0.045 0.000 2.287 220 V HA -0.352 3.769 4.120 0.002 0.000 0.248 220 V C 2.251 178.157 176.094 -0.312 0.000 1.053 220 V CA 2.267 64.392 62.300 -0.292 0.000 1.027 220 V CB -0.965 30.830 31.823 -0.046 0.000 0.646 220 V HN 0.209 nan 8.190 nan 0.000 0.447 221 I N 0.083 120.549 120.570 -0.174 0.000 2.099 221 I HA -0.282 3.889 4.170 0.002 0.000 0.239 221 I C 2.760 178.760 176.117 -0.195 0.000 1.066 221 I CA 2.108 63.318 61.300 -0.150 0.000 1.324 221 I CB -0.609 37.336 38.000 -0.091 0.000 1.037 221 I HN 0.350 nan 8.210 nan 0.000 0.401 222 S N 0.549 116.129 115.700 -0.199 0.000 2.368 222 S HA -0.157 4.314 4.470 0.002 0.000 0.225 222 S C 2.068 176.480 174.600 -0.313 0.000 1.030 222 S CA 1.395 59.473 58.200 -0.203 0.000 0.999 222 S CB -0.272 62.853 63.200 -0.126 0.000 0.844 222 S HN 0.457 nan 8.310 nan 0.000 0.459 223 A N 0.304 122.781 122.820 -0.572 0.000 2.167 223 A HA 0.091 4.412 4.320 0.002 0.000 0.214 223 A C 2.082 179.387 177.584 -0.464 0.000 1.151 223 A CA 1.502 53.150 52.037 -0.649 0.000 0.735 223 A CB -0.752 17.454 19.000 -1.323 0.000 0.802 223 A HN 0.745 nan 8.150 nan 0.000 0.467 224 T N -4.105 110.221 114.554 -0.379 0.000 3.069 224 T HA 0.186 4.537 4.350 0.002 0.000 0.252 224 T C 1.041 175.639 174.700 -0.171 0.000 1.053 224 T CA 1.097 63.045 62.100 -0.252 0.000 0.964 224 T CB -0.068 68.669 68.868 -0.218 0.000 1.005 224 T HN 0.517 nan 8.240 nan 0.000 0.532 225 T N -0.546 113.908 114.554 -0.167 0.000 2.709 225 T HA 0.151 4.502 4.350 0.002 0.000 0.147 225 T C 1.915 176.555 174.700 -0.099 0.000 0.821 225 T CA 0.728 62.761 62.100 -0.112 0.000 0.830 225 T CB 0.050 68.862 68.868 -0.094 0.000 2.347 225 T HN 0.151 nan 8.240 nan 0.000 0.351 226 T N -0.580 113.921 114.554 -0.089 0.000 3.023 226 T HA 0.352 4.703 4.350 0.002 0.000 0.266 226 T C 1.823 176.482 174.700 -0.068 0.000 1.093 226 T CA 1.029 63.089 62.100 -0.065 0.000 1.129 226 T CB -1.072 67.767 68.868 -0.048 0.000 0.899 226 T HN 1.885 nan 8.240 nan 0.000 0.491 227 G N 1.740 110.482 108.800 -0.097 0.000 2.272 227 G HA2 -0.288 3.673 3.960 0.002 0.000 0.280 227 G HA3 -0.288 3.673 3.960 0.002 0.000 0.280 227 G C 0.701 175.574 174.900 -0.045 0.000 1.067 227 G CA 0.402 45.450 45.100 -0.088 0.000 0.902 227 G HN 0.568 nan 8.290 nan 0.000 0.500 228 R N -0.852 119.627 120.500 -0.034 0.000 2.112 228 R HA 0.262 4.603 4.340 0.002 0.000 0.216 228 R C 1.402 177.717 176.300 0.026 0.000 1.080 228 R CA 0.500 56.599 56.100 -0.001 0.000 0.996 228 R CB 0.242 30.543 30.300 0.001 0.000 0.902 228 R HN 0.523 nan 8.270 nan 0.000 0.449 229 I N 2.019 122.613 120.570 0.040 0.000 2.363 229 I HA -0.030 4.141 4.170 0.002 0.000 0.292 229 I C 0.730 176.905 176.117 0.097 0.000 1.075 229 I CA 0.213 61.572 61.300 0.099 0.000 1.333 229 I CB 1.274 39.377 38.000 0.172 0.000 1.415 229 I HN 0.167 nan 8.210 nan 0.000 0.502 230 S N 4.169 119.883 115.700 0.023 0.000 2.666 230 S HA 0.276 4.747 4.470 0.002 0.000 0.239 230 S C 0.218 174.524 174.600 -0.490 0.000 1.031 230 S CA -0.312 57.798 58.200 -0.149 0.000 1.015 230 S CB 0.184 63.292 63.200 -0.152 0.000 0.981 230 S HN 0.586 nan 8.310 nan 0.000 0.547 231 H N -0.159 118.918 119.070 0.012 0.000 2.954 231 H HA 0.498 5.055 4.556 0.002 0.000 0.361 231 H C -0.445 174.849 175.328 -0.056 0.000 1.122 231 H CA -0.366 55.662 56.048 -0.032 0.000 1.217 231 H CB 2.209 31.962 29.762 -0.013 0.000 1.776 231 H HN 0.096 nan 8.280 nan 0.000 0.533 232 T N 1.002 115.541 114.554 -0.025 0.000 2.233 232 T HA 0.016 4.367 4.350 0.002 0.000 0.172 232 T C 1.178 175.877 174.700 -0.001 0.000 0.740 232 T CA 0.133 62.191 62.100 -0.070 0.000 1.172 232 T CB -0.251 68.469 68.868 -0.246 0.000 2.941 232 T HN 0.650 nan 8.240 nan 0.000 0.398 233 Y N 1.414 121.716 120.300 0.004 0.000 2.523 233 Y HA 0.592 5.143 4.550 0.002 0.000 0.279 233 Y C 0.452 176.367 175.900 0.025 0.000 1.139 233 Y CA -0.672 57.427 58.100 -0.001 0.000 1.296 233 Y CB -0.545 37.895 38.460 -0.033 0.000 1.045 233 Y HN 0.141 nan 8.280 nan 0.000 0.538 234 V N -4.536 115.280 119.914 -0.165 0.000 3.167 234 V HA 0.689 4.810 4.120 0.002 0.000 0.310 234 V C -3.138 172.933 176.094 -0.038 0.000 1.207 234 V CA -3.437 58.832 62.300 -0.051 0.000 1.059 234 V CB 1.834 33.616 31.823 -0.068 0.000 1.079 234 V HN -0.323 nan 8.190 nan 0.000 0.446 235 P HA 0.409 nan 4.420 nan 0.000 0.271 235 P C -0.690 176.494 177.300 -0.192 0.000 1.216 235 P CA 0.166 63.181 63.100 -0.140 0.000 0.776 235 P CB 0.944 32.611 31.700 -0.055 0.000 0.881 236 V N 0.506 120.271 119.914 -0.247 0.000 3.040 236 V HA 0.737 4.858 4.120 0.002 0.000 0.312 236 V C -2.748 173.330 176.094 -0.026 0.000 1.115 236 V CA -3.182 59.014 62.300 -0.173 0.000 0.998 236 V CB 1.635 33.260 31.823 -0.329 0.000 1.042 236 V HN 0.247 nan 8.190 nan 0.000 0.433 237 P HA 0.309 nan 4.420 nan 0.000 0.268 237 P C 0.481 177.894 177.300 0.190 0.000 1.204 237 P CA 0.318 63.510 63.100 0.152 0.000 0.768 237 P CB 1.316 33.143 31.700 0.213 0.000 0.842 238 A N 4.002 126.854 122.820 0.054 0.000 2.016 238 A HA -0.011 4.310 4.320 0.002 0.000 0.217 238 A C 0.768 178.301 177.584 -0.085 0.000 1.162 238 A CA 1.276 53.318 52.037 0.007 0.000 0.662 238 A CB -0.274 18.716 19.000 -0.017 0.000 0.812 238 A HN 0.508 nan 8.150 nan 0.000 0.450 239 K N -0.354 119.992 120.400 -0.090 0.000 2.385 239 K HA 0.673 4.994 4.320 0.002 0.000 0.248 239 K C -0.907 175.583 176.600 -0.184 0.000 0.955 239 K CA -0.582 55.606 56.287 -0.165 0.000 0.816 239 K CB 2.357 34.797 32.500 -0.099 0.000 1.250 239 K HN 0.412 nan 8.250 nan 0.000 0.434 240 I N -2.104 118.294 120.570 -0.286 0.000 2.892 240 I HA 0.423 4.594 4.170 0.002 0.000 0.306 240 I C -0.095 175.957 176.117 -0.109 0.000 1.078 240 I CA -0.982 60.180 61.300 -0.231 0.000 1.032 240 I CB 2.261 39.882 38.000 -0.632 0.000 1.229 240 I HN 0.459 nan 8.210 nan 0.000 0.435 241 K N 1.703 122.116 120.400 0.022 0.000 2.393 241 K HA 0.255 4.576 4.320 0.002 0.000 0.193 241 K C 0.064 176.664 176.600 -0.000 0.000 1.026 241 K CA 0.003 56.294 56.287 0.006 0.000 1.064 241 K CB 0.374 32.893 32.500 0.031 0.000 0.833 241 K HN 0.425 nan 8.250 nan 0.000 0.521 242 V N 3.414 123.342 119.914 0.022 0.000 2.617 242 V HA -0.076 4.045 4.120 0.002 0.000 0.304 242 V C 0.616 176.690 176.094 -0.033 0.000 1.040 242 V CA 0.163 62.471 62.300 0.014 0.000 1.149 242 V CB 0.266 32.118 31.823 0.049 0.000 0.914 242 V HN 0.163 nan 8.190 nan 0.000 0.487 243 K N 4.511 124.895 120.400 -0.026 0.000 2.350 243 K HA 0.141 4.462 4.320 0.002 0.000 0.279 243 K C 1.166 177.746 176.600 -0.034 0.000 1.027 243 K CA -0.043 56.224 56.287 -0.033 0.000 0.969 243 K CB 0.680 33.164 32.500 -0.026 0.000 0.954 243 K HN 0.524 nan 8.250 nan 0.000 0.474 244 K N 1.720 122.095 120.400 -0.040 0.000 2.113 244 K HA -0.209 4.112 4.320 0.002 0.000 0.208 244 K C 1.528 178.124 176.600 -0.007 0.000 1.047 244 K CA 1.746 58.014 56.287 -0.032 0.000 0.928 244 K CB 0.177 32.658 32.500 -0.032 0.000 0.716 244 K HN 0.591 nan 8.250 nan 0.000 0.446 245 E N 0.884 121.079 120.200 -0.008 0.000 2.409 245 E HA -0.163 4.188 4.350 0.002 0.000 0.198 245 E C 0.818 177.417 176.600 -0.002 0.000 1.024 245 E CA 0.981 57.380 56.400 -0.001 0.000 0.861 245 E CB 0.101 29.798 29.700 -0.005 0.000 0.788 245 E HN 0.112 nan 8.360 nan 0.000 0.521 246 K N 0.822 121.216 120.400 -0.010 0.000 2.387 246 K HA 0.320 4.641 4.320 0.002 0.000 0.198 246 K C 0.524 177.123 176.600 -0.002 0.000 1.022 246 K CA -0.143 56.132 56.287 -0.020 0.000 1.128 246 K CB 0.529 33.008 32.500 -0.035 0.000 0.853 246 K HN 0.232 nan 8.250 nan 0.000 0.523 247 I N 1.807 122.389 120.570 0.020 0.000 2.385 247 I HA 0.255 4.426 4.170 0.002 0.000 0.294 247 I C -0.054 176.111 176.117 0.080 0.000 0.988 247 I CA -0.693 60.635 61.300 0.047 0.000 1.265 247 I CB 1.044 39.067 38.000 0.037 0.000 1.388 247 I HN -0.234 nan 8.210 nan 0.000 0.480 248 L N 6.207 127.486 121.223 0.093 0.000 2.323 248 L HA 0.603 4.944 4.340 0.002 0.000 0.265 248 L C -0.869 176.094 176.870 0.156 0.000 1.012 248 L CA -0.966 53.950 54.840 0.126 0.000 0.820 248 L CB 2.451 44.576 42.059 0.110 0.000 1.334 248 L HN 0.353 nan 8.230 nan 0.000 0.427 249 I N 1.435 122.120 120.570 0.191 0.000 2.447 249 I HA 0.215 4.386 4.170 0.002 0.000 0.287 249 I C -0.512 175.752 176.117 0.246 0.000 1.023 249 I CA -0.530 60.893 61.300 0.204 0.000 1.083 249 I CB 1.527 39.630 38.000 0.172 0.000 1.245 249 I HN 0.523 nan 8.210 nan 0.000 0.434 250 Y N 5.765 126.154 120.300 0.149 0.000 2.620 250 Y HA -0.005 4.546 4.550 0.002 0.000 0.330 250 Y C 0.895 176.902 175.900 0.179 0.000 1.186 250 Y CA 0.362 58.586 58.100 0.206 0.000 1.467 250 Y CB 0.356 38.941 38.460 0.209 0.000 1.262 250 Y HN 0.475 nan 8.280 nan 0.000 0.550 251 H N 8.489 127.705 119.070 0.243 0.000 2.767 251 H HA 0.127 4.685 4.556 0.002 0.000 0.316 251 H C -1.886 173.599 175.328 0.263 0.000 1.059 251 H CA -2.255 53.904 56.048 0.185 0.000 1.461 251 H CB 1.715 31.536 29.762 0.098 0.000 1.475 251 H HN 0.555 nan 8.280 nan 0.000 0.531 252 P HA -0.134 nan 4.420 nan 0.000 0.218 252 P C 1.032 178.517 177.300 0.308 0.000 1.148 252 P CA 1.906 65.038 63.100 0.054 0.000 0.822 252 P CB 0.174 31.414 31.700 -0.767 0.000 0.784 253 A N -1.828 121.256 122.820 0.439 0.000 2.015 253 A HA -0.153 4.168 4.320 0.002 0.000 0.219 253 A C 1.992 179.699 177.584 0.205 0.000 1.163 253 A CA 1.059 53.206 52.037 0.183 0.000 0.646 253 A CB -1.697 17.259 19.000 -0.073 0.000 0.806 253 A HN 0.171 nan 8.150 nan 0.000 0.448 254 F N 0.231 120.290 119.950 0.182 0.000 2.416 254 F HA 0.057 4.585 4.527 0.002 0.000 0.296 254 F C 1.825 177.916 175.800 0.485 0.000 1.099 254 F CA 0.849 59.004 58.000 0.258 0.000 1.427 254 F CB -0.022 39.047 39.000 0.115 0.000 1.079 254 F HN 0.149 nan 8.300 nan 0.000 0.536 255 I N 0.238 121.239 120.570 0.719 0.000 2.226 255 I HA -0.319 3.852 4.170 0.002 0.000 0.245 255 I C 2.416 178.769 176.117 0.393 0.000 1.100 255 I CA 1.552 63.218 61.300 0.610 0.000 1.374 255 I CB -0.525 37.833 38.000 0.595 0.000 1.057 255 I HN 0.064 nan 8.210 nan 0.000 0.413 256 K N 0.415 120.921 120.400 0.176 0.000 2.155 256 K HA -0.229 4.092 4.320 0.002 0.000 0.203 256 K C 2.364 178.880 176.600 -0.140 0.000 1.052 256 K CA 1.125 57.176 56.287 -0.395 0.000 0.948 256 K CB -0.190 31.976 32.500 -0.558 0.000 0.728 256 K HN 0.258 nan 8.250 nan 0.000 0.448 257 Y N 0.965 121.171 120.300 -0.156 0.000 2.145 257 Y HA -0.234 4.317 4.550 0.001 0.000 0.286 257 Y C 1.674 177.536 175.900 -0.064 0.000 1.145 257 Y CA 1.441 59.423 58.100 -0.197 0.000 1.148 257 Y CB -0.515 37.722 38.460 -0.372 0.000 0.981 257 Y HN -0.181 nan 8.280 nan 0.000 0.507 258 V N 0.360 120.128 119.914 -0.244 0.000 2.255 258 V HA -0.321 3.800 4.120 0.002 0.000 0.247 258 V C 2.257 178.418 176.094 0.112 0.000 1.051 258 V CA 2.281 64.537 62.300 -0.074 0.000 1.018 258 V CB -1.154 30.755 31.823 0.145 0.000 0.641 258 V HN 0.525 nan 8.190 nan 0.000 0.445 259 F N 1.290 121.255 119.950 0.025 0.000 2.102 259 F HA -0.179 4.349 4.527 0.002 0.000 0.298 259 F C 2.186 177.949 175.800 -0.062 0.000 1.105 259 F CA 2.151 60.187 58.000 0.059 0.000 1.239 259 F CB -0.404 38.663 39.000 0.113 0.000 0.991 259 F HN 0.213 nan 8.300 nan 0.000 0.474 260 D N -0.455 119.852 120.400 -0.155 0.000 2.103 260 D HA -0.068 4.573 4.640 0.002 0.000 0.199 260 D C 2.383 178.504 176.300 -0.298 0.000 0.978 260 D CA 1.019 54.853 54.000 -0.277 0.000 0.829 260 D CB -0.100 40.584 40.800 -0.193 0.000 0.981 260 D HN 0.189 nan 8.370 nan 0.000 0.464 261 R N -0.845 119.465 120.500 -0.317 0.000 2.128 261 R HA 0.060 4.401 4.340 0.002 0.000 0.211 261 R C 2.253 178.204 176.300 -0.582 0.000 1.067 261 R CA 0.346 56.169 56.100 -0.462 0.000 1.010 261 R CB -0.810 29.172 30.300 -0.530 0.000 0.922 261 R HN 0.306 nan 8.270 nan 0.000 0.457 262 W N 0.827 121.919 121.300 -0.346 0.000 2.525 262 W HA 0.182 4.844 4.660 0.003 0.000 0.288 262 W C 1.783 178.309 176.519 0.012 0.000 1.200 262 W CA 0.253 57.479 57.345 -0.199 0.000 1.349 262 W CB -0.103 29.241 29.460 -0.194 0.000 1.102 262 W HN -0.123 nan 8.180 nan 0.000 0.558 263 L N 0.128 121.449 121.223 0.162 0.000 2.567 263 L HA 0.149 4.490 4.340 0.002 0.000 0.225 263 L C 0.538 177.258 176.870 -0.249 0.000 1.119 263 L CA 0.352 55.252 54.840 0.102 0.000 0.871 263 L CB -0.701 41.386 42.059 0.046 0.000 1.036 263 L HN 0.048 nan 8.230 nan 0.000 0.459 264 Q N 0.328 119.966 119.800 -0.269 0.000 2.457 264 Q HA -0.257 4.084 4.340 0.002 0.000 0.283 264 Q C 1.061 176.741 176.000 -0.534 0.000 1.234 264 Q CA 0.389 56.011 55.803 -0.303 0.000 0.877 264 Q CB -1.792 26.906 28.738 -0.066 0.000 1.250 264 Q HN 0.727 nan 8.270 nan 0.000 0.481 265 G N -0.477 107.775 108.800 -0.913 0.000 2.143 265 G HA2 -0.310 3.651 3.960 0.002 0.000 0.248 265 G HA3 -0.310 3.651 3.960 0.002 0.000 0.248 265 G C -0.157 174.233 174.900 -0.849 0.000 0.991 265 G CA 0.328 44.718 45.100 -1.182 0.000 0.689 265 G HN 0.642 nan 8.290 nan 0.000 0.522 266 H N 0.462 119.126 119.070 -0.676 0.000 2.620 266 H HA 0.492 5.048 4.556 0.001 0.000 0.313 266 H C 0.964 176.293 175.328 0.001 0.000 1.075 266 H CA 0.891 56.712 56.048 -0.378 0.000 1.397 266 H CB 1.169 30.473 29.762 -0.764 0.000 1.446 266 H HN 1.392 nan 8.280 nan 0.000 0.493 267 G N 2.194 111.112 108.800 0.197 0.000 2.661 267 G HA2 -0.233 3.728 3.960 0.002 0.000 0.685 267 G HA3 -0.233 3.728 3.960 0.002 0.000 0.685 267 G C 0.615 175.696 174.900 0.302 0.000 1.298 267 G CA -0.029 45.206 45.100 0.225 0.000 0.855 267 G HN 0.663 nan 8.290 nan 0.000 0.560 268 R N -0.476 120.057 120.500 0.056 0.000 2.090 268 R HA 0.215 4.556 4.340 0.002 0.000 0.228 268 R C 1.009 177.292 176.300 -0.028 0.000 1.110 268 R CA 2.173 58.268 56.100 -0.008 0.000 0.973 268 R CB -0.127 30.093 30.300 -0.133 0.000 0.869 268 R HN 1.190 nan 8.270 nan 0.000 0.440 269 Y N -4.497 115.821 120.300 0.030 0.000 2.741 269 Y HA 0.556 5.107 4.550 0.001 0.000 0.339 269 Y C -3.129 173.029 175.900 0.430 0.000 1.226 269 Y CA -3.247 54.886 58.100 0.056 0.000 1.072 269 Y CB 0.431 38.833 38.460 -0.097 0.000 1.331 269 Y HN -0.189 nan 8.280 nan 0.000 0.453 270 P HA 0.224 nan 4.420 nan 0.000 0.275 270 P C -0.408 176.908 177.300 0.027 0.000 1.228 270 P CA -0.201 63.131 63.100 0.387 0.000 0.786 270 P CB 1.189 33.153 31.700 0.439 0.000 0.927 271 S N 0.737 116.193 115.700 -0.406 0.000 2.600 271 S HA 0.095 4.566 4.470 0.002 0.000 0.265 271 S C 1.187 175.698 174.600 -0.149 0.000 1.325 271 S CA 0.023 57.743 58.200 -0.800 0.000 1.002 271 S CB -0.179 62.680 63.200 -0.570 0.000 0.921 271 S HN 0.408 nan 8.310 nan 0.000 0.554 272 T N 1.918 116.436 114.554 -0.060 0.000 2.788 272 T HA 0.008 4.359 4.350 0.002 0.000 0.268 272 T C 2.036 176.743 174.700 0.012 0.000 1.044 272 T CA 1.595 63.743 62.100 0.080 0.000 1.139 272 T CB -1.096 67.912 68.868 0.234 0.000 0.867 272 T HN 0.854 nan 8.240 nan 0.000 0.454 273 G N 1.299 110.129 108.800 0.051 0.000 2.459 273 G HA2 -0.181 3.780 3.960 0.002 0.000 0.217 273 G HA3 -0.181 3.780 3.960 0.002 0.000 0.217 273 G C 1.509 176.593 174.900 0.307 0.000 1.183 273 G CA 0.662 45.876 45.100 0.189 0.000 0.776 273 G HN 0.445 nan 8.290 nan 0.000 0.552 274 I N 0.673 121.379 120.570 0.226 0.000 2.439 274 I HA 0.051 4.222 4.170 0.002 0.000 0.251 274 I C 2.577 178.792 176.117 0.164 0.000 1.139 274 I CA 0.561 61.977 61.300 0.195 0.000 1.438 274 I CB -0.113 38.003 38.000 0.193 0.000 1.085 274 I HN 0.122 nan 8.210 nan 0.000 0.427 275 L N -0.165 121.147 121.223 0.148 0.000 2.083 275 L HA -0.218 4.123 4.340 0.002 0.000 0.209 275 L C 2.667 179.654 176.870 0.194 0.000 1.083 275 L CA 1.619 56.589 54.840 0.218 0.000 0.752 275 L CB -0.855 41.198 42.059 -0.010 0.000 0.899 275 L HN 0.403 nan 8.230 nan 0.000 0.433 276 S N -0.947 114.668 115.700 -0.141 0.000 2.383 276 S HA -0.115 4.356 4.470 0.002 0.000 0.227 276 S C 1.927 176.611 174.600 0.141 0.000 1.026 276 S CA 0.998 58.973 58.200 -0.374 0.000 0.981 276 S CB -0.679 62.208 63.200 -0.522 0.000 0.818 276 S HN 0.147 nan 8.310 nan 0.000 0.472 277 V N 2.473 122.473 119.914 0.143 0.000 2.261 277 V HA -0.121 4.000 4.120 0.002 0.000 0.246 277 V C 2.585 178.770 176.094 0.152 0.000 1.047 277 V CA 1.635 63.990 62.300 0.093 0.000 1.015 277 V CB -0.685 31.105 31.823 -0.055 0.000 0.642 277 V HN 0.468 nan 8.190 nan 0.000 0.446 278 I N -0.576 120.085 120.570 0.152 0.000 2.315 278 I HA -0.208 3.963 4.170 0.002 0.000 0.248 278 I C 2.333 178.796 176.117 0.577 0.000 1.117 278 I CA 1.588 62.981 61.300 0.154 0.000 1.404 278 I CB -1.369 36.569 38.000 -0.104 0.000 1.071 278 I HN 0.341 nan 8.210 nan 0.000 0.419 279 F N 2.585 122.814 119.950 0.465 0.000 2.091 279 F HA -0.342 4.187 4.527 0.002 0.000 0.299 279 F C 2.938 178.913 175.800 0.292 0.000 1.103 279 F CA 2.312 60.476 58.000 0.272 0.000 1.228 279 F CB -0.182 38.983 39.000 0.275 0.000 0.984 279 F HN 0.169 nan 8.300 nan 0.000 0.477 280 S N 0.783 116.822 115.700 0.564 0.000 2.383 280 S HA -0.240 4.231 4.470 0.002 0.000 0.229 280 S C 2.054 176.810 174.600 0.260 0.000 1.030 280 S CA 1.639 60.071 58.200 0.387 0.000 1.002 280 S CB -1.266 62.142 63.200 0.346 0.000 0.829 280 S HN 0.539 nan 8.310 nan 0.000 0.467 281 L N 0.566 121.963 121.223 0.290 0.000 2.127 281 L HA -0.123 4.218 4.340 0.002 0.000 0.211 281 L C 2.962 180.015 176.870 0.304 0.000 1.089 281 L CA 1.681 56.683 54.840 0.270 0.000 0.757 281 L CB -0.860 41.378 42.059 0.299 0.000 0.899 281 L HN 0.494 nan 8.230 nan 0.000 0.434 282 H N -0.075 119.180 119.070 0.308 0.000 2.384 282 H HA -0.010 4.547 4.556 0.002 0.000 0.300 282 H C 2.300 177.645 175.328 0.028 0.000 1.057 282 H CA 1.732 57.911 56.048 0.217 0.000 1.370 282 H CB 0.298 30.116 29.762 0.092 0.000 1.417 282 H HN 0.452 nan 8.280 nan 0.000 0.527 283 I N -1.172 119.407 120.570 0.016 0.000 3.226 283 I HA 0.089 4.260 4.170 0.002 0.000 0.277 283 I C 0.485 176.605 176.117 0.005 0.000 1.243 283 I CA 0.154 61.429 61.300 -0.042 0.000 1.459 283 I CB 0.103 38.026 38.000 -0.129 0.000 1.093 283 I HN -0.053 nan 8.210 nan 0.000 0.453 284 c N 1.140 119.766 118.600 0.044 0.000 2.719 284 c HA 0.424 4.995 4.570 0.002 0.000 0.327 284 c C 1.047 175.144 174.090 0.012 0.000 1.238 284 c CA -0.533 55.800 56.329 0.005 0.000 1.727 284 c CB 1.995 44.541 42.510 0.060 0.000 2.256 284 c HN 0.373 nan 8.230 nan 0.000 0.489 285 D N 0.034 120.425 120.400 -0.016 0.000 2.355 285 D HA 0.053 4.694 4.640 0.002 0.000 0.206 285 D C 0.311 176.600 176.300 -0.018 0.000 1.010 285 D CA 0.904 54.893 54.000 -0.019 0.000 0.875 285 D CB 0.596 41.378 40.800 -0.029 0.000 0.966 285 D HN 0.707 nan 8.370 nan 0.000 0.512 286 E N 0.618 120.825 120.200 0.011 0.000 2.290 286 E HA 0.408 4.759 4.350 0.002 0.000 0.274 286 E C -1.776 174.873 176.600 0.082 0.000 0.889 286 E CA -0.467 55.953 56.400 0.033 0.000 0.760 286 E CB 2.476 32.200 29.700 0.041 0.000 1.206 286 E HN -0.313 nan 8.360 nan 0.000 0.419 287 V N 4.000 123.957 119.914 0.072 0.000 2.577 287 V HA 0.398 4.519 4.120 0.002 0.000 0.303 287 V C -1.097 175.040 176.094 0.071 0.000 1.042 287 V CA -0.855 61.496 62.300 0.085 0.000 0.872 287 V CB 2.034 33.894 31.823 0.061 0.000 0.998 287 V HN 0.696 nan 8.190 nan 0.000 0.423 288 D N 4.459 124.912 120.400 0.088 0.000 2.505 288 D HA 0.549 5.190 4.640 0.002 0.000 0.249 288 D C -0.665 175.595 176.300 -0.067 0.000 1.082 288 D CA -0.228 53.808 54.000 0.060 0.000 0.839 288 D CB 2.562 43.501 40.800 0.231 0.000 1.317 288 D HN 0.292 nan 8.370 nan 0.000 0.497 289 L N 2.491 123.603 121.223 -0.185 0.000 2.295 289 L HA 0.454 4.795 4.340 0.002 0.000 0.285 289 L C -0.811 175.925 176.870 -0.224 0.000 1.035 289 L CA -0.741 54.012 54.840 -0.146 0.000 0.806 289 L CB 0.599 42.461 42.059 -0.327 0.000 1.214 289 L HN 0.287 nan 8.230 nan 0.000 0.426 290 Y N -0.446 120.027 120.300 0.289 0.000 2.512 290 Y HA 0.507 5.058 4.550 0.002 0.000 0.348 290 Y C 0.943 177.063 175.900 0.367 0.000 0.990 290 Y CA -0.517 57.745 58.100 0.270 0.000 1.033 290 Y CB 2.188 40.711 38.460 0.105 0.000 1.259 290 Y HN 0.746 nan 8.280 nan 0.000 0.461 291 G N 0.965 110.026 108.800 0.435 0.000 2.198 291 G HA2 -0.294 3.667 3.960 0.002 0.000 0.260 291 G HA3 -0.294 3.667 3.960 0.002 0.000 0.260 291 G C -0.736 174.231 174.900 0.112 0.000 1.025 291 G CA -0.272 44.976 45.100 0.247 0.000 0.769 291 G HN 0.330 nan 8.290 nan 0.000 0.507 292 F N 0.452 120.479 119.950 0.128 0.000 2.450 292 F HA 0.655 5.184 4.527 0.002 0.000 0.332 292 F C 1.019 176.841 175.800 0.036 0.000 1.093 292 F CA 0.493 58.560 58.000 0.112 0.000 1.003 292 F CB 1.911 40.974 39.000 0.107 0.000 1.151 292 F HN 0.905 nan 8.300 nan 0.000 0.474 293 G N 0.991 109.882 108.800 0.153 0.000 2.710 293 G HA2 0.304 4.265 3.960 0.002 0.000 0.668 293 G HA3 0.304 4.265 3.960 0.002 0.000 0.668 293 G C -0.933 173.467 174.900 -0.835 0.000 1.320 293 G CA -0.736 44.248 45.100 -0.194 0.000 0.860 293 G HN 1.050 nan 8.290 nan 0.000 0.538 294 A N -0.139 121.913 122.820 -1.279 0.000 2.280 294 A HA 0.677 4.998 4.320 0.002 0.000 0.268 294 A C 0.768 178.056 177.584 -0.494 0.000 1.111 294 A CA 0.943 52.227 52.037 -1.254 0.000 0.814 294 A CB 0.101 18.317 19.000 -1.308 0.000 1.093 294 A HN 1.840 nan 8.150 nan 0.000 0.498 295 D N -1.123 119.081 120.400 -0.326 0.000 2.447 295 D HA 0.218 4.859 4.640 0.002 0.000 0.265 295 D C 1.193 177.436 176.300 -0.095 0.000 1.250 295 D CA 0.279 54.203 54.000 -0.127 0.000 1.046 295 D CB 0.138 40.935 40.800 -0.005 0.000 1.095 295 D HN 0.405 nan 8.370 nan 0.000 0.555 296 S N -1.291 114.388 115.700 -0.035 0.000 2.515 296 S HA -0.100 4.371 4.470 0.002 0.000 0.231 296 S C 1.125 175.715 174.600 -0.016 0.000 0.987 296 S CA 0.393 58.580 58.200 -0.021 0.000 0.936 296 S CB -0.446 62.754 63.200 -0.000 0.000 0.766 296 S HN 0.504 nan 8.310 nan 0.000 0.528 297 K N 0.551 120.942 120.400 -0.015 0.000 2.404 297 K HA 0.313 4.634 4.320 0.002 0.000 0.194 297 K C 1.186 177.782 176.600 -0.008 0.000 1.023 297 K CA 0.351 56.634 56.287 -0.006 0.000 1.094 297 K CB 0.074 32.573 32.500 -0.002 0.000 0.841 297 K HN 0.488 nan 8.250 nan 0.000 0.523 298 G N 1.884 110.661 108.800 -0.040 0.000 2.141 298 G HA2 -0.209 3.752 3.960 0.002 0.000 0.242 298 G HA3 -0.209 3.752 3.960 0.002 0.000 0.242 298 G C -0.406 174.468 174.900 -0.043 0.000 0.982 298 G CA -0.371 44.704 45.100 -0.041 0.000 0.662 298 G HN 0.244 nan 8.290 nan 0.000 0.527 299 N N -0.275 118.397 118.700 -0.046 0.000 2.518 299 N HA 0.477 5.218 4.740 0.002 0.000 0.283 299 N C -0.668 174.814 175.510 -0.047 0.000 1.119 299 N CA 0.033 53.116 53.050 0.055 0.000 0.983 299 N CB 0.666 39.216 38.487 0.105 0.000 1.139 299 N HN 0.292 nan 8.380 nan 0.000 0.465 300 W N 2.951 124.317 121.300 0.110 0.000 2.322 300 W HA 0.262 4.923 4.660 0.001 0.000 0.321 300 W C 0.503 177.039 176.519 0.028 0.000 0.991 300 W CA -0.484 56.884 57.345 0.038 0.000 1.448 300 W CB 0.298 29.758 29.460 0.000 0.000 1.239 300 W HN 0.442 nan 8.180 nan 0.000 0.399 301 H N -0.554 118.520 119.070 0.006 0.000 2.977 301 H HA 0.482 5.040 4.556 0.002 0.000 0.350 301 H C -1.134 174.098 175.328 -0.160 0.000 1.238 301 H CA -1.053 54.912 56.048 -0.139 0.000 1.124 301 H CB 0.966 30.657 29.762 -0.120 0.000 1.866 301 H HN 0.353 nan 8.280 nan 0.000 0.550 302 H N 0.167 119.002 119.070 -0.392 0.000 2.505 302 H HA 0.046 4.603 4.556 0.002 0.000 0.351 302 H C 0.506 175.471 175.328 -0.604 0.000 1.151 302 H CA -0.288 55.310 56.048 -0.750 0.000 1.339 302 H CB 1.315 30.136 29.762 -1.568 0.000 1.483 302 H HN 0.692 nan 8.280 nan 0.000 0.558 303 Y N -0.371 119.783 120.300 -0.243 0.000 2.509 303 Y HA -0.130 4.421 4.550 0.002 0.000 0.293 303 Y C 1.382 177.247 175.900 -0.058 0.000 1.133 303 Y CA 0.111 58.159 58.100 -0.086 0.000 1.283 303 Y CB -0.514 37.941 38.460 -0.009 0.000 1.001 303 Y HN 0.701 nan 8.280 nan 0.000 0.555 304 W N 2.114 123.098 121.300 -0.527 0.000 3.177 304 W HA 0.445 5.106 4.660 0.001 0.000 0.309 304 W C -0.182 176.298 176.519 -0.065 0.000 1.224 304 W CA 0.046 57.093 57.345 -0.496 0.000 1.718 304 W CB -0.190 28.686 29.460 -0.974 0.000 1.078 304 W HN 0.191 nan 8.180 nan 0.000 0.618 318 V N -0.189 119.484 119.914 -0.403 0.000 2.358 318 V HA 0.096 4.216 4.120 0.002 0.000 0.246 318 V C 0.768 176.432 176.094 -0.717 0.000 1.047 318 V CA 1.691 63.596 62.300 -0.658 0.000 1.035 318 V CB -0.771 30.495 31.823 -0.928 0.000 0.658 318 V HN 0.626 nan 8.190 nan 0.000 0.452 319 H N 0.068 118.992 119.070 -0.243 0.000 2.573 319 H HA 0.457 5.014 4.556 0.002 0.000 0.351 319 H C -1.009 174.293 175.328 -0.044 0.000 1.163 319 H CA -0.791 55.175 56.048 -0.136 0.000 1.205 319 H CB 1.349 31.039 29.762 -0.120 0.000 1.605 319 H HN 0.203 nan 8.280 nan 0.000 0.525 320 D N 1.206 121.706 120.400 0.166 0.000 2.500 320 D HA 0.133 4.774 4.640 0.002 0.000 0.219 320 D C 1.262 177.659 176.300 0.162 0.000 1.137 320 D CA -0.333 53.756 54.000 0.148 0.000 0.946 320 D CB 0.242 41.159 40.800 0.195 0.000 1.022 320 D HN 0.830 nan 8.370 nan 0.000 0.518 321 G N 2.773 111.618 108.800 0.075 0.000 2.422 321 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 321 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 321 G C 1.223 176.168 174.900 0.074 0.000 1.140 321 G CA 0.224 45.347 45.100 0.039 0.000 0.775 321 G HN 0.376 nan 8.290 nan 0.000 0.545 322 D N 0.003 120.443 120.400 0.067 0.000 2.097 322 D HA -0.087 4.554 4.640 0.002 0.000 0.197 322 D C 1.920 178.285 176.300 0.107 0.000 0.984 322 D CA 0.452 54.503 54.000 0.085 0.000 0.826 322 D CB -0.377 40.464 40.800 0.069 0.000 0.973 322 D HN 0.302 nan 8.370 nan 0.000 0.460 323 F N 1.679 121.632 119.950 0.004 0.000 2.146 323 F HA -0.119 4.409 4.527 0.001 0.000 0.298 323 F C 2.216 178.048 175.800 0.053 0.000 1.096 323 F CA 1.311 59.290 58.000 -0.035 0.000 1.275 323 F CB 0.157 39.060 39.000 -0.160 0.000 1.008 323 F HN -0.086 nan 8.300 nan 0.000 0.480 324 E N -0.627 119.768 120.200 0.325 0.000 2.077 324 E HA -0.180 4.171 4.350 0.002 0.000 0.193 324 E C 2.317 179.026 176.600 0.182 0.000 0.989 324 E CA 1.402 57.968 56.400 0.277 0.000 0.800 324 E CB -0.260 29.593 29.700 0.256 0.000 0.746 324 E HN 0.293 nan 8.360 nan 0.000 0.452 325 S N 0.979 116.779 115.700 0.166 0.000 2.402 325 S HA -0.146 4.325 4.470 0.002 0.000 0.229 325 S C 1.744 176.381 174.600 0.061 0.000 1.021 325 S CA 1.030 59.325 58.200 0.159 0.000 0.974 325 S CB -0.235 63.093 63.200 0.213 0.000 0.800 325 S HN 0.226 nan 8.310 nan 0.000 0.484 326 N N 1.286 119.972 118.700 -0.022 0.000 2.244 326 N HA -0.065 4.676 4.740 0.002 0.000 0.183 326 N C 1.414 176.873 175.510 -0.085 0.000 1.016 326 N CA 0.941 53.923 53.050 -0.113 0.000 0.866 326 N CB -0.231 38.109 38.487 -0.245 0.000 0.980 326 N HN 0.164 nan 8.380 nan 0.000 0.430 327 V N 0.122 120.030 119.914 -0.009 0.000 2.343 327 V HA -0.235 3.886 4.120 0.002 0.000 0.247 327 V C 2.452 178.652 176.094 0.177 0.000 1.051 327 V CA 2.163 64.587 62.300 0.207 0.000 1.036 327 V CB -1.294 30.742 31.823 0.355 0.000 0.654 327 V HN 0.649 nan 8.190 nan 0.000 0.451 328 T N -3.107 111.497 114.554 0.083 0.000 2.867 328 T HA -0.192 4.159 4.350 0.002 0.000 0.268 328 T C 1.803 176.479 174.700 -0.040 0.000 1.057 328 T CA 1.885 63.989 62.100 0.006 0.000 1.136 328 T CB -0.656 68.172 68.868 -0.066 0.000 0.874 328 T HN 0.427 nan 8.240 nan 0.000 0.466 329 T N 2.166 116.693 114.554 -0.045 0.000 2.708 329 T HA 0.100 4.451 4.350 0.002 0.000 0.266 329 T C 1.893 176.504 174.700 -0.149 0.000 1.037 329 T CA 1.364 63.411 62.100 -0.089 0.000 1.146 329 T CB -0.439 68.381 68.868 -0.080 0.000 0.865 329 T HN 0.407 nan 8.240 nan 0.000 0.435 330 I N 0.601 121.046 120.570 -0.210 0.000 2.252 330 I HA -0.122 4.049 4.170 0.002 0.000 0.245 330 I C 2.263 178.186 176.117 -0.324 0.000 1.102 330 I CA 1.106 62.155 61.300 -0.419 0.000 1.385 330 I CB -0.400 37.114 38.000 -0.809 0.000 1.064 330 I HN 0.188 nan 8.210 nan 0.000 0.414 331 L N 0.582 121.749 121.223 -0.093 0.000 2.079 331 L HA -0.240 4.101 4.340 0.002 0.000 0.210 331 L C 2.827 179.665 176.870 -0.053 0.000 1.081 331 L CA 1.432 56.310 54.840 0.063 0.000 0.752 331 L CB -0.655 41.504 42.059 0.166 0.000 0.896 331 L HN 0.263 nan 8.230 nan 0.000 0.433 332 A N -0.201 122.560 122.820 -0.098 0.000 1.902 332 A HA -0.225 4.096 4.320 0.002 0.000 0.217 332 A C 2.518 180.021 177.584 -0.136 0.000 1.181 332 A CA 1.868 53.828 52.037 -0.128 0.000 0.623 332 A CB -0.747 18.166 19.000 -0.145 0.000 0.818 332 A HN 0.518 nan 8.150 nan 0.000 0.443 333 S N 0.568 116.177 115.700 -0.151 0.000 2.419 333 S HA -0.126 4.345 4.470 0.002 0.000 0.233 333 S C 1.505 176.022 174.600 -0.138 0.000 1.016 333 S CA 1.291 59.401 58.200 -0.151 0.000 0.974 333 S CB -0.795 62.296 63.200 -0.182 0.000 0.786 333 S HN 0.945 nan 8.310 nan 0.000 0.492 334 I N -1.757 118.731 120.570 -0.137 0.000 3.891 334 I HA 0.445 4.616 4.170 0.002 0.000 0.331 334 I C -0.183 175.861 176.117 -0.122 0.000 1.406 334 I CA -0.452 60.781 61.300 -0.111 0.000 1.139 334 I CB -1.168 36.785 38.000 -0.079 0.000 1.056 334 I HN 0.082 nan 8.210 nan 0.000 0.399 335 N N 1.290 119.918 118.700 -0.120 0.000 2.714 335 N HA -0.177 4.564 4.740 0.002 0.000 0.250 335 N C 0.706 176.130 175.510 -0.143 0.000 1.117 335 N CA 0.706 53.682 53.050 -0.122 0.000 0.719 335 N CB -0.731 37.691 38.487 -0.108 0.000 1.081 335 N HN 0.419 nan 8.380 nan 0.000 0.557 336 K N 0.037 120.345 120.400 -0.152 0.000 2.361 336 K HA 0.218 4.539 4.320 0.002 0.000 0.196 336 K C 1.047 177.587 176.600 -0.100 0.000 1.039 336 K CA 0.731 56.903 56.287 -0.192 0.000 1.001 336 K CB 0.310 32.665 32.500 -0.241 0.000 0.795 336 K HN 0.650 nan 8.250 nan 0.000 0.495 337 I N -2.963 117.557 120.570 -0.082 0.000 3.191 337 I HA 0.446 4.617 4.170 0.002 0.000 0.313 337 I C -1.111 174.939 176.117 -0.111 0.000 1.193 337 I CA -1.337 59.917 61.300 -0.077 0.000 0.968 337 I CB 2.139 40.087 38.000 -0.086 0.000 1.262 337 I HN -0.301 nan 8.210 nan 0.000 0.456 338 R N 2.283 122.712 120.500 -0.118 0.000 2.589 338 R HA 0.729 5.070 4.340 0.002 0.000 0.293 338 R C -1.205 174.902 176.300 -0.322 0.000 0.963 338 R CA -0.831 55.125 56.100 -0.239 0.000 0.905 338 R CB 2.514 32.671 30.300 -0.238 0.000 1.144 338 R HN 0.564 nan 8.270 nan 0.000 0.459 339 I N 3.045 123.355 120.570 -0.433 0.000 2.362 339 I HA 0.286 4.457 4.170 0.002 0.000 0.289 339 I C -0.795 174.980 176.117 -0.571 0.000 0.994 339 I CA -0.595 60.481 61.300 -0.374 0.000 1.158 339 I CB 1.118 38.988 38.000 -0.216 0.000 1.315 339 I HN 0.357 nan 8.210 nan 0.000 0.451 340 F N 5.810 125.563 119.950 -0.329 0.000 2.391 340 F HA 0.343 4.871 4.527 0.002 0.000 0.359 340 F C 1.303 177.133 175.800 0.051 0.000 1.122 340 F CA -0.432 57.427 58.000 -0.235 0.000 1.120 340 F CB 1.085 39.644 39.000 -0.736 0.000 1.142 340 F HN 0.381 nan 8.300 nan 0.000 0.483 341 K N 2.163 122.692 120.400 0.216 0.000 2.400 341 K HA 0.230 4.551 4.320 0.002 0.000 0.194 341 K C 1.440 178.191 176.600 0.251 0.000 1.033 341 K CA 0.453 56.846 56.287 0.176 0.000 1.021 341 K CB 0.021 32.564 32.500 0.072 0.000 0.808 341 K HN 0.968 nan 8.250 nan 0.000 0.505 342 G N 1.659 110.712 108.800 0.421 0.000 2.527 342 G HA2 -0.295 3.666 3.960 0.002 0.000 0.268 342 G HA3 -0.295 3.666 3.960 0.002 0.000 0.268 342 G C -0.373 174.557 174.900 0.052 0.000 1.175 342 G CA -0.221 44.978 45.100 0.165 0.000 0.962 342 G HN 0.184 nan 8.290 nan 0.000 0.560 343 R N 0.000 120.506 120.500 0.009 0.000 2.786 343 R HA 0.000 4.341 4.340 0.002 0.000 0.208 343 R CA 0.000 56.105 56.100 0.009 0.000 0.921 343 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 343 R HN 0.000 nan 8.270 nan 0.000 0.535