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 3kga_1_A DATA FIRST_RESID 47 DATA SEQUENCE HVKSGLQIKK NAIIDDYKVT SQVLGLGING KVLQIFNKRT QEKFALKMLQ DATA SEQUENCE DCPKARREVE LHWRASQCPH IVRIVDVYEN LYAGRKCLLI VMECLDGGEL DATA SEQUENCE FSRIQDRGDQ AFTEREASEI MKSIGEAIQY LHSINIAHRD VKPENLLYTS DATA SEQUENCE KRPNAILKLT DFGFAKETTX XXXXXXXXXX XXXXXXXXXX GEKYDKSCDM DATA SEQUENCE WSLGVIMYIL LCGYPPFYSX XXXXXXPGMK TRIRMGQYEF PNPEWSEVSE DATA SEQUENCE EVKMLIRNLL KTEPTQRMTI TEFMNHPWIM QSTKVPQTPL HTSRVLKEDK DATA SEQUENCE ERWEDVKEEM TSALATMR 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 47 H HA 0.000 nan 4.556 nan 0.000 0.296 47 H C 0.000 175.332 175.328 0.007 0.000 0.993 47 H CA 0.000 56.050 56.048 0.003 0.000 1.023 47 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 48 V N 3.621 123.607 119.914 0.121 0.000 2.357 48 V HA 0.366 4.487 4.120 0.002 0.000 0.284 48 V C 0.018 176.166 176.094 0.091 0.000 1.018 48 V CA -0.587 61.767 62.300 0.090 0.000 0.841 48 V CB 1.522 33.381 31.823 0.060 0.000 0.991 48 V HN 0.414 nan 8.190 nan 0.000 0.437 49 K N 2.276 122.732 120.400 0.093 0.000 2.166 49 K HA 0.614 4.936 4.320 0.002 0.000 0.245 49 K C 0.179 176.860 176.600 0.135 0.000 0.967 49 K CA -0.509 55.836 56.287 0.097 0.000 0.863 49 K CB 2.128 34.669 32.500 0.067 0.000 1.107 49 K HN 0.745 nan 8.250 nan 0.000 0.436 50 S N -0.128 115.680 115.700 0.180 0.000 2.584 50 S HA 0.357 4.829 4.470 0.002 0.000 0.273 50 S C 0.489 175.312 174.600 0.372 0.000 1.311 50 S CA -0.834 57.501 58.200 0.225 0.000 1.034 50 S CB 1.172 64.503 63.200 0.218 0.000 0.939 50 S HN 0.675 nan 8.310 nan 0.000 0.513 51 G N 0.512 109.443 108.800 0.218 0.000 2.562 51 G HA2 0.467 4.428 3.960 0.002 0.000 0.275 51 G HA3 0.467 4.428 3.960 0.002 0.000 0.275 51 G C -0.588 174.224 174.900 -0.148 0.000 1.196 51 G CA -0.905 44.283 45.100 0.147 0.000 0.908 51 G HN 0.824 nan 8.290 nan 0.000 0.524 52 L N -0.366 120.531 121.223 -0.542 0.000 2.367 52 L HA 0.480 4.822 4.340 0.002 0.000 0.275 52 L C 0.133 176.660 176.870 -0.572 0.000 1.129 52 L CA -0.210 53.983 54.840 -1.079 0.000 0.839 52 L CB 1.424 42.867 42.059 -1.026 0.000 1.133 52 L HN 0.512 nan 8.230 nan 0.000 0.453 53 Q N 5.157 124.614 119.800 -0.573 0.000 2.454 53 Q HA 0.458 4.799 4.340 0.002 0.000 0.255 53 Q C -1.259 174.530 176.000 -0.351 0.000 1.034 53 Q CA -0.193 55.402 55.803 -0.348 0.000 0.736 53 Q CB 0.603 29.183 28.738 -0.263 0.000 1.210 53 Q HN 0.736 nan 8.270 nan 0.000 0.500 54 I N 3.836 124.230 120.570 -0.294 0.000 2.533 54 I HA 0.101 4.273 4.170 0.002 0.000 0.284 54 I C 0.308 176.273 176.117 -0.253 0.000 1.109 54 I CA -0.107 61.029 61.300 -0.274 0.000 1.412 54 I CB 0.606 38.488 38.000 -0.197 0.000 1.396 54 I HN 0.445 nan 8.210 nan 0.000 0.543 55 K N 6.574 126.759 120.400 -0.359 0.000 2.218 55 K HA 0.208 4.530 4.320 0.002 0.000 0.276 55 K C 0.477 176.992 176.600 -0.141 0.000 1.022 55 K CA -0.662 55.430 56.287 -0.324 0.000 0.946 55 K CB 1.325 33.439 32.500 -0.643 0.000 1.000 55 K HN 0.413 nan 8.250 nan 0.000 0.468 56 K N 1.212 121.587 120.400 -0.041 0.000 2.354 56 K HA 0.010 4.332 4.320 0.002 0.000 0.194 56 K C 0.518 177.174 176.600 0.094 0.000 1.045 56 K CA 0.208 56.514 56.287 0.030 0.000 1.026 56 K CB -0.026 32.477 32.500 0.005 0.000 0.866 56 K HN 0.745 nan 8.250 nan 0.000 0.530 57 N N 1.744 120.512 118.700 0.114 0.000 2.381 57 N HA -0.009 4.733 4.740 0.002 0.000 0.241 57 N C -0.159 175.466 175.510 0.192 0.000 1.279 57 N CA 0.083 53.214 53.050 0.135 0.000 0.896 57 N CB 0.654 39.215 38.487 0.124 0.000 1.118 57 N HN -0.112 nan 8.380 nan 0.000 0.438 58 A N 1.457 124.341 122.820 0.107 0.000 2.511 58 A HA 0.074 4.395 4.320 0.002 0.000 0.242 58 A C 1.489 179.080 177.584 0.012 0.000 1.069 58 A CA -0.544 51.529 52.037 0.061 0.000 0.763 58 A CB -0.221 18.795 19.000 0.026 0.000 1.001 58 A HN 0.865 nan 8.150 nan 0.000 0.498 59 I N 2.784 123.271 120.570 -0.139 0.000 2.394 59 I HA -0.195 3.976 4.170 0.002 0.000 0.251 59 I C 1.962 178.017 176.117 -0.103 0.000 1.136 59 I CA 1.691 62.730 61.300 -0.434 0.000 1.425 59 I CB -0.075 37.513 38.000 -0.686 0.000 1.079 59 I HN 0.854 nan 8.210 nan 0.000 0.425 60 I N -1.794 118.756 120.570 -0.033 0.000 2.800 60 I HA -0.220 3.951 4.170 0.002 0.000 0.266 60 I C 1.309 177.435 176.117 0.016 0.000 1.249 60 I CA 1.138 62.448 61.300 0.017 0.000 1.458 60 I CB -0.760 37.244 38.000 0.006 0.000 1.093 60 I HN 0.097 nan 8.210 nan 0.000 0.466 61 D N 1.684 122.091 120.400 0.011 0.000 2.224 61 D HA -0.114 4.527 4.640 0.002 0.000 0.205 61 D C 1.452 177.745 176.300 -0.011 0.000 0.965 61 D CA 1.106 55.112 54.000 0.012 0.000 0.852 61 D CB -0.072 40.748 40.800 0.033 0.000 0.947 61 D HN 0.507 nan 8.370 nan 0.000 0.494 62 D N -1.848 118.541 120.400 -0.018 0.000 2.454 62 D HA 0.070 4.711 4.640 0.002 0.000 0.214 62 D C -0.243 175.786 176.300 -0.452 0.000 1.088 62 D CA 0.182 54.078 54.000 -0.174 0.000 0.855 62 D CB 0.791 41.545 40.800 -0.075 0.000 1.025 62 D HN 0.192 nan 8.370 nan 0.000 0.502 63 Y N 0.132 120.419 120.300 -0.023 0.000 2.562 63 Y HA 0.283 4.834 4.550 0.002 0.000 0.345 63 Y C 0.002 175.937 175.900 0.058 0.000 1.045 63 Y CA -1.180 56.936 58.100 0.027 0.000 1.028 63 Y CB 1.926 40.370 38.460 -0.027 0.000 1.297 63 Y HN -0.461 nan 8.280 nan 0.000 0.463 64 K N 2.158 122.735 120.400 0.294 0.000 2.248 64 K HA 0.609 4.930 4.320 0.002 0.000 0.281 64 K C -1.560 175.209 176.600 0.282 0.000 1.054 64 K CA -0.354 56.078 56.287 0.242 0.000 0.903 64 K CB 0.684 33.311 32.500 0.212 0.000 1.077 64 K HN 0.522 nan 8.250 nan 0.000 0.474 65 V N 4.669 124.700 119.914 0.194 0.000 2.370 65 V HA 0.166 4.288 4.120 0.002 0.000 0.283 65 V C 0.621 176.815 176.094 0.167 0.000 1.023 65 V CA -0.723 61.681 62.300 0.173 0.000 0.857 65 V CB 1.086 33.000 31.823 0.151 0.000 0.985 65 V HN 1.008 nan 8.190 nan 0.000 0.443 66 T N 1.632 116.292 114.554 0.177 0.000 2.852 66 T HA 0.298 4.650 4.350 0.002 0.000 0.281 66 T C 0.761 175.535 174.700 0.123 0.000 0.993 66 T CA -0.352 61.842 62.100 0.158 0.000 0.933 66 T CB 1.462 70.448 68.868 0.197 0.000 1.187 66 T HN 0.410 nan 8.240 nan 0.000 0.559 67 S N -0.126 115.637 115.700 0.105 0.000 2.578 67 S HA 0.207 4.679 4.470 0.002 0.000 0.231 67 S C 0.103 174.746 174.600 0.072 0.000 0.994 67 S CA -0.391 57.863 58.200 0.090 0.000 0.956 67 S CB -0.061 63.187 63.200 0.080 0.000 0.870 67 S HN 0.641 nan 8.310 nan 0.000 0.494 68 Q N 1.638 121.481 119.800 0.072 0.000 2.314 68 Q HA 0.491 4.833 4.340 0.002 0.000 0.257 68 Q C -0.249 175.776 176.000 0.042 0.000 0.975 68 Q CA -0.144 55.694 55.803 0.059 0.000 0.933 68 Q CB 1.000 29.779 28.738 0.068 0.000 1.195 68 Q HN 0.312 nan 8.270 nan 0.000 0.426 69 V N 3.853 123.788 119.914 0.036 0.000 2.322 69 V HA 0.067 4.189 4.120 0.002 0.000 0.258 69 V C 0.381 176.491 176.094 0.026 0.000 1.074 69 V CA -0.176 62.140 62.300 0.026 0.000 0.909 69 V CB 0.104 31.942 31.823 0.024 0.000 1.090 69 V HN 0.700 nan 8.190 nan 0.000 0.486 70 L N 4.596 125.832 121.223 0.022 0.000 2.737 70 L HA 0.477 4.818 4.340 0.002 0.000 0.246 70 L C 1.135 178.024 176.870 0.033 0.000 1.153 70 L CA 0.393 55.249 54.840 0.026 0.000 0.920 70 L CB -1.215 40.854 42.059 0.017 0.000 1.090 70 L HN 0.963 nan 8.230 nan 0.000 0.430 71 G N -1.168 107.650 108.800 0.031 0.000 2.376 71 G HA2 0.260 4.221 3.960 0.002 0.000 0.302 71 G HA3 0.260 4.221 3.960 0.002 0.000 0.302 71 G C -0.971 173.946 174.900 0.028 0.000 1.586 71 G CA -0.907 44.215 45.100 0.037 0.000 0.907 71 G HN -0.071 nan 8.290 nan 0.000 0.655 72 L N 2.299 123.541 121.223 0.032 0.000 3.030 72 L HA 0.426 4.768 4.340 0.002 0.000 0.252 72 L C 1.523 178.411 176.870 0.029 0.000 1.316 72 L CA -0.314 54.541 54.840 0.025 0.000 0.975 72 L CB 0.347 42.422 42.059 0.026 0.000 1.357 72 L HN 0.764 nan 8.230 nan 0.000 0.534 73 G N -0.031 108.788 108.800 0.031 0.000 2.680 73 G HA2 0.013 3.974 3.960 0.002 0.000 0.274 73 G HA3 0.013 3.974 3.960 0.002 0.000 0.274 73 G C 1.221 176.137 174.900 0.027 0.000 1.292 73 G CA -0.519 44.605 45.100 0.039 0.000 1.007 73 G HN 0.138 nan 8.290 nan 0.000 0.578 74 I N -0.009 120.578 120.570 0.028 0.000 2.236 74 I HA -0.179 3.993 4.170 0.002 0.000 0.249 74 I C 1.974 178.060 176.117 -0.052 0.000 1.102 74 I CA 1.739 63.041 61.300 0.002 0.000 1.365 74 I CB -0.662 37.317 38.000 -0.034 0.000 1.051 74 I HN 0.678 nan 8.210 nan 0.000 0.420 75 N N -1.893 116.774 118.700 -0.056 0.000 1.952 75 N HA 0.123 4.865 4.740 0.002 0.000 0.228 75 N C 0.796 176.280 175.510 -0.043 0.000 1.398 75 N CA 0.406 53.417 53.050 -0.065 0.000 0.817 75 N CB 1.267 39.688 38.487 -0.111 0.000 1.101 75 N HN 0.289 nan 8.380 nan 0.000 0.498 76 G N 0.540 109.322 108.800 -0.031 0.000 3.264 76 G HA2 0.498 4.460 3.960 0.002 0.000 0.168 76 G HA3 0.498 4.460 3.960 0.002 0.000 0.168 76 G C -1.464 173.419 174.900 -0.029 0.000 1.145 76 G CA -0.302 44.776 45.100 -0.037 0.000 0.855 76 G HN 0.128 nan 8.290 nan 0.000 0.629 77 K N -1.232 119.143 120.400 -0.042 0.000 2.508 77 K HA 0.707 5.028 4.320 0.002 0.000 0.260 77 K C -1.804 174.775 176.600 -0.034 0.000 0.949 77 K CA -0.795 55.475 56.287 -0.029 0.000 0.834 77 K CB 2.492 34.972 32.500 -0.032 0.000 1.365 77 K HN 0.267 nan 8.250 nan 0.000 0.437 78 V N 2.972 122.878 119.914 -0.013 0.000 2.435 78 V HA 0.443 4.565 4.120 0.002 0.000 0.290 78 V C -0.323 175.763 176.094 -0.014 0.000 1.030 78 V CA -0.798 61.496 62.300 -0.011 0.000 0.881 78 V CB 1.136 32.968 31.823 0.015 0.000 0.983 78 V HN 0.604 nan 8.190 nan 0.000 0.445 79 L N 3.338 124.544 121.223 -0.029 0.000 2.323 79 L HA 0.586 4.928 4.340 0.002 0.000 0.265 79 L C -0.184 176.669 176.870 -0.029 0.000 1.012 79 L CA -0.658 54.170 54.840 -0.020 0.000 0.820 79 L CB 2.216 44.260 42.059 -0.024 0.000 1.334 79 L HN 0.634 nan 8.230 nan 0.000 0.427 80 Q N 3.345 123.132 119.800 -0.023 0.000 2.274 80 Q HA 0.612 4.954 4.340 0.002 0.000 0.256 80 Q C -1.106 174.835 176.000 -0.100 0.000 0.927 80 Q CA -0.316 55.438 55.803 -0.082 0.000 0.939 80 Q CB 1.319 30.029 28.738 -0.047 0.000 1.201 80 Q HN 0.596 nan 8.270 nan 0.000 0.426 81 I N -0.249 120.186 120.570 -0.225 0.000 3.195 81 I HA 0.638 4.810 4.170 0.002 0.000 0.313 81 I C -1.721 174.228 176.117 -0.279 0.000 1.237 81 I CA -1.245 59.992 61.300 -0.105 0.000 0.963 81 I CB 2.042 40.058 38.000 0.026 0.000 1.278 81 I HN 0.502 nan 8.210 nan 0.000 0.460 82 F N 1.444 121.570 119.950 0.294 0.000 2.556 82 F HA 0.409 4.938 4.527 0.003 0.000 0.314 82 F C 0.093 176.125 175.800 0.385 0.000 1.106 82 F CA -0.701 57.483 58.000 0.307 0.000 0.911 82 F CB 1.525 40.621 39.000 0.160 0.000 1.190 82 F HN 0.510 nan 8.300 nan 0.000 0.448 83 N N 3.054 122.079 118.700 0.541 0.000 2.452 83 N HA 0.034 4.775 4.740 0.002 0.000 0.266 83 N C 0.830 176.376 175.510 0.059 0.000 1.175 83 N CA 0.377 53.496 53.050 0.114 0.000 0.945 83 N CB 0.912 39.512 38.487 0.188 0.000 1.063 83 N HN 0.705 nan 8.380 nan 0.000 0.472 84 K N 2.953 123.306 120.400 -0.079 0.000 2.074 84 K HA -0.207 4.114 4.320 0.002 0.000 0.209 84 K C 1.781 178.372 176.600 -0.015 0.000 1.048 84 K CA 1.584 57.859 56.287 -0.020 0.000 0.926 84 K CB 0.101 32.568 32.500 -0.055 0.000 0.713 84 K HN 0.635 nan 8.250 nan 0.000 0.444 85 R N 0.124 120.597 120.500 -0.043 0.000 2.173 85 R HA -0.033 4.308 4.340 0.002 0.000 0.208 85 R C 1.844 178.153 176.300 0.015 0.000 1.035 85 R CA 1.740 57.830 56.100 -0.018 0.000 1.004 85 R CB -0.094 30.187 30.300 -0.032 0.000 0.917 85 R HN 0.135 nan 8.270 nan 0.000 0.462 86 T N -2.890 111.690 114.554 0.043 0.000 3.040 86 T HA 0.151 4.502 4.350 0.002 0.000 0.250 86 T C 0.613 175.377 174.700 0.108 0.000 1.058 86 T CA -0.077 62.070 62.100 0.078 0.000 0.988 86 T CB 0.448 69.381 68.868 0.108 0.000 0.993 86 T HN 0.254 nan 8.240 nan 0.000 0.519 87 Q N -0.219 119.663 119.800 0.137 0.000 2.204 87 Q HA -0.209 4.132 4.340 0.002 0.000 0.158 87 Q C 0.123 176.286 176.000 0.271 0.000 0.604 87 Q CA 1.652 57.564 55.803 0.182 0.000 1.414 87 Q CB -1.778 27.016 28.738 0.094 0.000 1.448 87 Q HN 0.879 nan 8.270 nan 0.000 0.905 88 E N 1.746 122.069 120.200 0.204 0.000 2.568 88 E HA -0.019 4.332 4.350 0.002 0.000 0.262 88 E C -0.386 176.238 176.600 0.041 0.000 0.961 88 E CA 0.593 57.052 56.400 0.098 0.000 0.945 88 E CB 0.476 30.241 29.700 0.108 0.000 0.924 88 E HN 0.068 nan 8.360 nan 0.000 0.467 89 K N 2.976 123.239 120.400 -0.229 0.000 2.144 89 K HA 0.387 4.708 4.320 0.002 0.000 0.270 89 K C -0.779 175.405 176.600 -0.693 0.000 1.005 89 K CA -0.109 55.964 56.287 -0.357 0.000 0.932 89 K CB 0.781 33.101 32.500 -0.300 0.000 1.021 89 K HN 0.266 nan 8.250 nan 0.000 0.462 90 F N -0.239 119.629 119.950 -0.137 0.000 2.715 90 F HA 0.570 5.098 4.527 0.002 0.000 0.318 90 F C -0.541 175.176 175.800 -0.138 0.000 1.141 90 F CA -1.054 56.896 58.000 -0.083 0.000 0.950 90 F CB 1.556 40.541 39.000 -0.026 0.000 1.374 90 F HN 0.499 nan 8.300 nan 0.000 0.477 91 A N 0.944 123.842 122.820 0.129 0.000 2.356 91 A HA 0.870 5.191 4.320 0.002 0.000 0.323 91 A C -2.143 175.435 177.584 -0.010 0.000 1.119 91 A CA -0.660 51.391 52.037 0.023 0.000 0.790 91 A CB 1.690 20.707 19.000 0.029 0.000 1.273 91 A HN 0.691 nan 8.150 nan 0.000 0.452 92 L N 0.780 121.974 121.223 -0.049 0.000 2.376 92 L HA 0.570 4.911 4.340 0.002 0.000 0.275 92 L C -0.375 176.456 176.870 -0.065 0.000 0.987 92 L CA -0.245 54.542 54.840 -0.089 0.000 0.828 92 L CB 1.599 43.577 42.059 -0.134 0.000 1.249 92 L HN 0.697 nan 8.230 nan 0.000 0.409 93 K N 5.954 126.324 120.400 -0.050 0.000 2.213 93 K HA 0.583 4.904 4.320 0.002 0.000 0.270 93 K C -1.116 175.440 176.600 -0.072 0.000 1.002 93 K CA -0.503 55.761 56.287 -0.038 0.000 0.868 93 K CB 0.856 33.363 32.500 0.011 0.000 1.093 93 K HN 0.697 nan 8.250 nan 0.000 0.454 94 M N 6.099 125.636 119.600 -0.106 0.000 2.180 94 M HA 0.367 4.848 4.480 0.002 0.000 0.350 94 M C -0.818 175.425 176.300 -0.096 0.000 1.125 94 M CA -0.678 54.535 55.300 -0.145 0.000 1.031 94 M CB 0.962 33.401 32.600 -0.268 0.000 1.623 94 M HN 0.370 nan 8.290 nan 0.000 0.451 95 L N 2.890 124.071 121.223 -0.071 0.000 2.386 95 L HA 0.414 4.755 4.340 0.002 0.000 0.271 95 L C -0.077 176.768 176.870 -0.042 0.000 0.993 95 L CA -0.894 53.916 54.840 -0.049 0.000 0.819 95 L CB 2.250 44.291 42.059 -0.031 0.000 1.294 95 L HN 0.662 nan 8.230 nan 0.000 0.414 96 Q N 1.663 121.443 119.800 -0.034 0.000 2.311 96 Q HA 0.039 4.380 4.340 0.002 0.000 0.272 96 Q C -0.678 175.313 176.000 -0.015 0.000 1.012 96 Q CA -0.283 55.509 55.803 -0.018 0.000 0.891 96 Q CB 1.216 29.947 28.738 -0.013 0.000 1.201 96 Q HN 0.381 nan 8.270 nan 0.000 0.391 97 D N 1.759 122.155 120.400 -0.007 0.000 2.488 97 D HA 0.108 4.749 4.640 0.002 0.000 0.238 97 D C -0.527 175.768 176.300 -0.009 0.000 1.138 97 D CA 0.155 54.151 54.000 -0.007 0.000 0.873 97 D CB 0.346 41.145 40.800 -0.002 0.000 1.183 97 D HN 0.676 nan 8.370 nan 0.000 0.458 98 C N 1.596 120.889 119.300 -0.012 0.000 3.037 98 C HA 0.308 4.770 4.460 0.002 0.000 0.335 98 C C -2.135 172.848 174.990 -0.012 0.000 1.333 98 C CA -1.033 57.979 59.018 -0.011 0.000 1.211 98 C CB 0.549 28.281 27.740 -0.013 0.000 1.377 98 C HN 0.375 nan 8.230 nan 0.000 0.451 99 P HA -0.092 nan 4.420 nan 0.000 0.216 99 P C 1.534 178.829 177.300 -0.008 0.000 1.153 99 P CA 2.092 65.188 63.100 -0.007 0.000 0.858 99 P CB 0.070 31.767 31.700 -0.005 0.000 0.789 100 K N -0.709 119.681 120.400 -0.016 0.000 2.057 100 K HA -0.065 4.256 4.320 0.002 0.000 0.206 100 K C 2.131 178.717 176.600 -0.024 0.000 1.050 100 K CA 1.471 57.742 56.287 -0.026 0.000 0.935 100 K CB -0.599 31.871 32.500 -0.049 0.000 0.715 100 K HN 0.023 nan 8.250 nan 0.000 0.439 101 A N 1.465 124.271 122.820 -0.023 0.000 1.930 101 A HA -0.132 4.190 4.320 0.002 0.000 0.217 101 A C 1.968 179.550 177.584 -0.004 0.000 1.175 101 A CA 1.094 53.121 52.037 -0.017 0.000 0.627 101 A CB -0.260 18.728 19.000 -0.020 0.000 0.815 101 A HN 0.140 nan 8.150 nan 0.000 0.443 102 R N -0.586 119.910 120.500 -0.006 0.000 2.115 102 R HA -0.075 4.266 4.340 0.002 0.000 0.230 102 R C 2.289 178.596 176.300 0.012 0.000 1.111 102 R CA 1.281 57.378 56.100 -0.005 0.000 0.976 102 R CB -0.516 29.779 30.300 -0.010 0.000 0.870 102 R HN 0.624 nan 8.270 nan 0.000 0.445 103 R N 1.186 121.697 120.500 0.018 0.000 2.062 103 R HA -0.126 4.216 4.340 0.002 0.000 0.229 103 R C 2.116 178.455 176.300 0.065 0.000 1.128 103 R CA 1.551 57.673 56.100 0.038 0.000 0.960 103 R CB -0.088 30.230 30.300 0.031 0.000 0.855 103 R HN 0.267 nan 8.270 nan 0.000 0.432 104 E N -0.021 120.216 120.200 0.061 0.000 2.049 104 E HA -0.197 4.154 4.350 0.002 0.000 0.198 104 E C 1.858 178.537 176.600 0.131 0.000 1.007 104 E CA 1.954 58.423 56.400 0.114 0.000 0.809 104 E CB -0.033 29.716 29.700 0.082 0.000 0.749 104 E HN 0.185 nan 8.360 nan 0.000 0.450 105 V N 1.024 120.986 119.914 0.080 0.000 2.295 105 V HA -0.256 3.866 4.120 0.002 0.000 0.246 105 V C 2.493 178.637 176.094 0.083 0.000 1.049 105 V CA 2.245 64.581 62.300 0.060 0.000 1.024 105 V CB -0.702 31.123 31.823 0.004 0.000 0.648 105 V HN 0.373 nan 8.190 nan 0.000 0.447 106 E N 0.573 120.815 120.200 0.070 0.000 2.038 106 E HA -0.223 4.128 4.350 0.002 0.000 0.195 106 E C 1.990 178.674 176.600 0.139 0.000 1.000 106 E CA 1.858 58.321 56.400 0.105 0.000 0.803 106 E CB -0.490 29.251 29.700 0.068 0.000 0.750 106 E HN 0.566 nan 8.360 nan 0.000 0.448 107 L N -0.731 120.552 121.223 0.100 0.000 2.156 107 L HA -0.098 4.243 4.340 0.002 0.000 0.208 107 L C 2.630 179.424 176.870 -0.127 0.000 1.095 107 L CA 1.473 56.362 54.840 0.081 0.000 0.770 107 L CB -0.557 41.609 42.059 0.178 0.000 0.914 107 L HN 0.342 nan 8.230 nan 0.000 0.439 108 H N -0.716 118.101 119.070 -0.421 0.000 2.389 108 H HA -0.256 4.301 4.556 0.002 0.000 0.299 108 H C 2.181 177.275 175.328 -0.391 0.000 1.081 108 H CA 1.385 56.885 56.048 -0.914 0.000 1.345 108 H CB 0.027 29.444 29.762 -0.575 0.000 1.393 108 H HN 0.459 nan 8.280 nan 0.000 0.520 109 W N 2.121 123.345 121.300 -0.127 0.000 2.381 109 W HA -0.157 4.505 4.660 0.002 0.000 0.301 109 W C 1.677 178.174 176.519 -0.036 0.000 1.205 109 W CA 1.038 58.322 57.345 -0.101 0.000 1.285 109 W CB -0.146 29.262 29.460 -0.085 0.000 1.133 109 W HN 0.213 nan 8.180 nan 0.000 0.521 110 R N 0.270 120.749 120.500 -0.034 0.000 2.120 110 R HA -0.111 4.231 4.340 0.002 0.000 0.234 110 R C 2.195 178.482 176.300 -0.022 0.000 1.123 110 R CA 1.498 57.562 56.100 -0.059 0.000 0.975 110 R CB -0.578 29.763 30.300 0.068 0.000 0.866 110 R HN 0.118 nan 8.270 nan 0.000 0.446 111 A N -0.197 122.597 122.820 -0.044 0.000 2.308 111 A HA 0.058 4.379 4.320 0.002 0.000 0.217 111 A C 1.894 179.393 177.584 -0.143 0.000 1.216 111 A CA 0.188 52.259 52.037 0.057 0.000 0.864 111 A CB 0.099 19.151 19.000 0.087 0.000 0.902 111 A HN 0.180 nan 8.150 nan 0.000 0.499 112 S N -0.257 115.315 115.700 -0.212 0.000 2.370 112 S HA -0.186 4.286 4.470 0.002 0.000 0.226 112 S C 1.879 176.329 174.600 -0.250 0.000 1.033 112 S CA 1.616 59.685 58.200 -0.218 0.000 1.011 112 S CB -0.231 62.729 63.200 -0.400 0.000 0.852 112 S HN 0.548 nan 8.310 nan 0.000 0.457 113 Q N 0.403 120.027 119.800 -0.293 0.000 2.472 113 Q HA 0.132 4.473 4.340 0.002 0.000 0.208 113 Q C 0.841 176.669 176.000 -0.287 0.000 0.958 113 Q CA 0.029 55.694 55.803 -0.228 0.000 0.932 113 Q CB -1.374 27.277 28.738 -0.145 0.000 1.007 113 Q HN 0.623 nan 8.270 nan 0.000 0.508 114 C N 2.930 121.884 119.300 -0.576 0.000 2.633 114 C HA 0.100 4.561 4.460 0.002 0.000 0.415 114 C C -0.987 173.810 174.990 -0.321 0.000 1.393 114 C CA -1.414 57.187 59.018 -0.695 0.000 1.700 114 C CB 0.234 27.287 27.740 -1.146 0.000 2.541 114 C HN 0.257 nan 8.230 nan 0.000 0.603 115 P HA -0.085 nan 4.420 nan 0.000 0.226 115 P C 0.680 177.723 177.300 -0.429 0.000 1.146 115 P CA 1.550 64.478 63.100 -0.287 0.000 0.773 115 P CB -0.182 31.342 31.700 -0.293 0.000 0.772 116 H N -1.751 117.263 119.070 -0.093 0.000 2.542 116 H HA 0.325 4.882 4.556 0.002 0.000 0.283 116 H C 0.632 175.923 175.328 -0.062 0.000 1.059 116 H CA -0.172 55.835 56.048 -0.068 0.000 1.162 116 H CB 0.543 30.271 29.762 -0.056 0.000 1.539 116 H HN 0.202 nan 8.280 nan 0.000 0.543 117 I N 0.826 121.394 120.570 -0.002 0.000 2.530 117 I HA 0.105 4.277 4.170 0.002 0.000 0.297 117 I C 0.295 176.460 176.117 0.079 0.000 1.011 117 I CA -0.992 60.343 61.300 0.057 0.000 1.107 117 I CB 3.100 41.147 38.000 0.078 0.000 1.285 117 I HN -0.212 nan 8.210 nan 0.000 0.436 118 V N 6.536 126.548 119.914 0.163 0.000 2.599 118 V HA 0.060 4.181 4.120 0.002 0.000 0.300 118 V C 0.540 176.758 176.094 0.206 0.000 1.034 118 V CA 0.184 62.591 62.300 0.178 0.000 1.115 118 V CB 0.684 32.638 31.823 0.218 0.000 0.934 118 V HN 0.736 nan 8.190 nan 0.000 0.485 119 R N 5.684 126.242 120.500 0.096 0.000 2.390 119 R HA 0.412 4.754 4.340 0.002 0.000 0.291 119 R C -0.388 175.920 176.300 0.014 0.000 1.070 119 R CA -0.513 55.607 56.100 0.033 0.000 1.014 119 R CB 0.598 30.913 30.300 0.025 0.000 1.007 119 R HN 0.778 nan 8.270 nan 0.000 0.466 120 I N 5.166 125.699 120.570 -0.061 0.000 2.352 120 I HA 0.011 4.182 4.170 0.002 0.000 0.290 120 I C 1.060 177.231 176.117 0.090 0.000 1.036 120 I CA -0.335 60.944 61.300 -0.034 0.000 1.336 120 I CB 1.769 39.742 38.000 -0.045 0.000 1.407 120 I HN 0.580 nan 8.210 nan 0.000 0.497 121 V N 4.800 124.747 119.914 0.056 0.000 2.500 121 V HA 0.064 4.186 4.120 0.002 0.000 0.243 121 V C 0.319 176.442 176.094 0.049 0.000 1.039 121 V CA 1.363 63.692 62.300 0.048 0.000 1.053 121 V CB -0.337 31.434 31.823 -0.087 0.000 0.695 121 V HN 0.758 nan 8.190 nan 0.000 0.463 122 D N -2.162 118.238 120.400 -0.001 0.000 2.683 122 D HA 0.399 5.041 4.640 0.002 0.000 0.246 122 D C -1.579 174.658 176.300 -0.106 0.000 1.238 122 D CA -0.137 53.812 54.000 -0.085 0.000 0.759 122 D CB 2.985 43.725 40.800 -0.099 0.000 1.349 122 D HN -0.113 nan 8.370 nan 0.000 0.426 123 V N 1.809 121.576 119.914 -0.246 0.000 2.487 123 V HA 0.455 4.576 4.120 0.002 0.000 0.298 123 V C -0.997 174.921 176.094 -0.293 0.000 1.028 123 V CA -0.664 61.536 62.300 -0.168 0.000 0.860 123 V CB 1.245 32.961 31.823 -0.178 0.000 0.991 123 V HN 0.403 nan 8.190 nan 0.000 0.427 124 Y N 1.717 121.965 120.300 -0.086 0.000 2.387 124 Y HA 0.515 5.067 4.550 0.003 0.000 0.336 124 Y C 0.405 176.278 175.900 -0.045 0.000 1.067 124 Y CA -0.770 57.298 58.100 -0.054 0.000 1.114 124 Y CB 1.589 40.032 38.460 -0.028 0.000 1.208 124 Y HN 0.639 nan 8.280 nan 0.000 0.458 125 E N 3.319 123.574 120.200 0.092 0.000 2.113 125 E HA 0.379 4.730 4.350 0.002 0.000 0.273 125 E C -1.370 175.288 176.600 0.095 0.000 0.924 125 E CA -0.287 56.151 56.400 0.064 0.000 0.764 125 E CB 0.497 30.203 29.700 0.011 0.000 1.104 125 E HN 0.855 nan 8.360 nan 0.000 0.406 126 N N 3.128 121.887 118.700 0.098 0.000 2.525 126 N HA 0.306 5.047 4.740 0.002 0.000 0.270 126 N C -1.630 173.934 175.510 0.092 0.000 1.321 126 N CA -0.836 52.275 53.050 0.101 0.000 0.797 126 N CB 1.424 39.988 38.487 0.127 0.000 1.529 126 N HN 0.277 nan 8.380 nan 0.000 0.491 127 L N 2.102 123.370 121.223 0.074 0.000 2.281 127 L HA 0.346 4.687 4.340 0.002 0.000 0.285 127 L C -1.383 175.549 176.870 0.103 0.000 1.074 127 L CA -0.048 54.837 54.840 0.075 0.000 0.817 127 L CB -0.092 41.990 42.059 0.038 0.000 1.168 127 L HN 0.486 nan 8.230 nan 0.000 0.434 128 Y N 5.102 125.403 120.300 0.001 0.000 2.326 128 Y HA 0.525 5.076 4.550 0.002 0.000 0.331 128 Y C 0.628 176.529 175.900 0.000 0.000 0.962 128 Y CA -0.591 57.508 58.100 -0.002 0.000 1.167 128 Y CB 1.396 39.853 38.460 -0.005 0.000 1.148 128 Y HN 0.799 nan 8.280 nan 0.000 0.463 129 A N 4.123 126.908 122.820 -0.058 0.000 2.560 129 A HA -0.012 4.309 4.320 0.002 0.000 0.299 129 A C 1.586 179.205 177.584 0.057 0.000 1.484 129 A CA 1.701 53.746 52.037 0.014 0.000 0.749 129 A CB -2.047 17.030 19.000 0.128 0.000 1.072 129 A HN 2.344 nan 8.150 nan 0.000 0.426 130 G N -3.451 105.369 108.800 0.033 0.000 2.179 130 G HA2 0.298 4.260 3.960 0.002 0.000 0.260 130 G HA3 0.298 4.260 3.960 0.002 0.000 0.260 130 G C 0.410 175.336 174.900 0.043 0.000 0.977 130 G CA 1.653 46.772 45.100 0.031 0.000 0.641 130 G HN 2.706 nan 8.290 nan 0.000 0.533 131 R N -0.019 120.522 120.500 0.069 0.000 2.686 131 R HA 0.853 5.194 4.340 0.002 0.000 0.286 131 R C 0.031 176.371 176.300 0.067 0.000 0.969 131 R CA -0.009 56.127 56.100 0.060 0.000 0.898 131 R CB 0.817 31.151 30.300 0.057 0.000 1.183 131 R HN 0.515 nan 8.270 nan 0.000 0.456 132 K N 1.154 121.581 120.400 0.045 0.000 2.379 132 K HA 0.403 4.724 4.320 0.002 0.000 0.284 132 K C -1.022 175.600 176.600 0.036 0.000 1.044 132 K CA -0.091 56.221 56.287 0.041 0.000 0.974 132 K CB 0.375 32.890 32.500 0.025 0.000 0.962 132 K HN 0.692 nan 8.250 nan 0.000 0.474 133 C N 4.374 123.702 119.300 0.046 0.000 2.712 133 C HA 0.455 4.917 4.460 0.002 0.000 0.308 133 C C -0.512 174.490 174.990 0.020 0.000 1.201 133 C CA -1.053 57.979 59.018 0.024 0.000 1.554 133 C CB 0.920 28.669 27.740 0.015 0.000 2.117 133 C HN 0.734 nan 8.230 nan 0.000 0.480 134 L N 3.002 124.224 121.223 -0.002 0.000 2.264 134 L HA 0.454 4.795 4.340 0.002 0.000 0.289 134 L C -0.891 175.974 176.870 -0.009 0.000 1.044 134 L CA -0.359 54.480 54.840 -0.001 0.000 0.807 134 L CB 0.608 42.658 42.059 -0.015 0.000 1.192 134 L HN 0.355 nan 8.230 nan 0.000 0.425 135 L N 5.797 127.035 121.223 0.025 0.000 2.298 135 L HA 0.495 4.836 4.340 0.002 0.000 0.284 135 L C -0.086 176.802 176.870 0.031 0.000 1.013 135 L CA -0.236 54.606 54.840 0.003 0.000 0.824 135 L CB 1.343 43.412 42.059 0.017 0.000 1.221 135 L HN 0.396 nan 8.230 nan 0.000 0.418 136 I N 4.224 124.780 120.570 -0.023 0.000 2.330 136 I HA 0.362 4.533 4.170 0.002 0.000 0.289 136 I C -0.201 175.879 176.117 -0.063 0.000 1.001 136 I CA -0.848 60.433 61.300 -0.032 0.000 1.193 136 I CB 1.625 39.601 38.000 -0.041 0.000 1.345 136 I HN 0.115 nan 8.210 nan 0.000 0.461 137 V N 7.476 127.342 119.914 -0.080 0.000 2.498 137 V HA 0.406 4.528 4.120 0.002 0.000 0.279 137 V C 0.254 176.310 176.094 -0.063 0.000 1.048 137 V CA -0.101 62.101 62.300 -0.163 0.000 0.967 137 V CB 1.271 32.882 31.823 -0.355 0.000 0.988 137 V HN 0.689 nan 8.190 nan 0.000 0.473 138 M N 3.379 122.997 119.600 0.030 0.000 2.591 138 M HA 0.423 4.904 4.480 0.002 0.000 0.306 138 M C -0.035 176.431 176.300 0.275 0.000 1.190 138 M CA -0.660 54.707 55.300 0.112 0.000 0.889 138 M CB 2.481 35.132 32.600 0.085 0.000 1.728 138 M HN 0.840 nan 8.290 nan 0.000 0.458 139 E N 0.528 120.876 120.200 0.246 0.000 2.481 139 E HA 0.046 4.398 4.350 0.002 0.000 0.263 139 E C -0.654 176.002 176.600 0.094 0.000 0.992 139 E CA -0.454 56.069 56.400 0.204 0.000 0.938 139 E CB 0.788 30.561 29.700 0.121 0.000 0.933 139 E HN 0.654 nan 8.360 nan 0.000 0.453 140 C N 5.146 124.433 119.300 -0.022 0.000 2.514 140 C HA 0.329 4.791 4.460 0.002 0.000 0.392 140 C C 0.012 174.991 174.990 -0.018 0.000 1.294 140 C CA -0.537 58.451 59.018 -0.050 0.000 1.957 140 C CB -1.243 26.400 27.740 -0.162 0.000 2.541 140 C HN 0.733 nan 8.230 nan 0.000 0.569 141 L N 7.106 128.336 121.223 0.011 0.000 2.408 141 L HA 0.318 4.659 4.340 0.002 0.000 0.257 141 L C 0.689 177.583 176.870 0.040 0.000 1.053 141 L CA -0.063 54.799 54.840 0.036 0.000 0.922 141 L CB 0.718 42.809 42.059 0.054 0.000 1.261 141 L HN 0.762 nan 8.230 nan 0.000 0.458 142 D N 2.109 122.529 120.400 0.033 0.000 2.289 142 D HA -0.039 4.602 4.640 0.002 0.000 0.207 142 D C 1.845 178.176 176.300 0.051 0.000 0.966 142 D CA 0.741 54.758 54.000 0.029 0.000 0.868 142 D CB 0.633 41.440 40.800 0.011 0.000 0.943 142 D HN 0.693 nan 8.370 nan 0.000 0.514 143 G N 0.291 109.144 108.800 0.088 0.000 2.776 143 G HA2 0.220 4.182 3.960 0.002 0.000 0.209 143 G HA3 0.220 4.182 3.960 0.002 0.000 0.209 143 G C 0.921 175.891 174.900 0.118 0.000 1.145 143 G CA 0.595 45.758 45.100 0.104 0.000 0.791 143 G HN 0.494 nan 8.290 nan 0.000 0.530 144 G N -0.401 108.465 108.800 0.110 0.000 2.829 144 G HA2 -0.182 3.779 3.960 0.002 0.000 0.628 144 G HA3 -0.182 3.779 3.960 0.002 0.000 0.628 144 G C -0.332 174.661 174.900 0.156 0.000 1.412 144 G CA -0.393 44.775 45.100 0.114 0.000 0.864 144 G HN 0.487 nan 8.290 nan 0.000 0.544 145 E N -0.287 119.995 120.200 0.137 0.000 2.373 145 E HA 0.335 4.687 4.350 0.002 0.000 0.263 145 E C 1.617 178.298 176.600 0.136 0.000 1.073 145 E CA -0.332 56.151 56.400 0.138 0.000 0.894 145 E CB 1.139 30.950 29.700 0.185 0.000 1.008 145 E HN 0.650 nan 8.360 nan 0.000 0.420 146 L N 2.252 123.501 121.223 0.044 0.000 2.011 146 L HA -0.278 4.064 4.340 0.002 0.000 0.225 146 L C 1.450 178.223 176.870 -0.162 0.000 1.084 146 L CA 2.009 56.797 54.840 -0.088 0.000 0.791 146 L CB -0.458 41.423 42.059 -0.298 0.000 0.898 146 L HN 0.635 nan 8.230 nan 0.000 0.440 147 F N -1.175 118.780 119.950 0.007 0.000 2.615 147 F HA 0.030 4.558 4.527 0.002 0.000 0.297 147 F C 2.429 178.080 175.800 -0.248 0.000 1.124 147 F CA 0.866 58.765 58.000 -0.169 0.000 1.451 147 F CB -0.541 38.296 39.000 -0.273 0.000 1.103 147 F HN 0.021 nan 8.300 nan 0.000 0.569 148 S N 0.170 115.871 115.700 0.002 0.000 2.356 148 S HA -0.222 4.250 4.470 0.002 0.000 0.223 148 S C 2.102 176.666 174.600 -0.060 0.000 1.032 148 S CA 1.331 59.500 58.200 -0.052 0.000 1.005 148 S CB -0.328 62.881 63.200 0.015 0.000 0.867 148 S HN 0.329 nan 8.310 nan 0.000 0.449 149 R N 1.180 121.664 120.500 -0.027 0.000 2.094 149 R HA -0.108 4.234 4.340 0.002 0.000 0.239 149 R C 2.098 178.335 176.300 -0.104 0.000 1.137 149 R CA 1.847 57.912 56.100 -0.059 0.000 0.943 149 R CB -0.555 29.712 30.300 -0.054 0.000 0.850 149 R HN 0.380 nan 8.270 nan 0.000 0.433 150 I N 0.646 121.121 120.570 -0.158 0.000 2.286 150 I HA -0.273 3.898 4.170 0.002 0.000 0.248 150 I C 2.778 178.775 176.117 -0.199 0.000 1.115 150 I CA 1.421 62.573 61.300 -0.248 0.000 1.392 150 I CB -0.405 37.302 38.000 -0.489 0.000 1.065 150 I HN 0.453 nan 8.210 nan 0.000 0.418 151 Q N 0.563 120.255 119.800 -0.180 0.000 2.226 151 Q HA -0.235 4.106 4.340 0.002 0.000 0.204 151 Q C 0.933 176.864 176.000 -0.115 0.000 0.975 151 Q CA 1.440 57.142 55.803 -0.169 0.000 0.866 151 Q CB 0.125 28.730 28.738 -0.222 0.000 0.915 151 Q HN 0.447 nan 8.270 nan 0.000 0.440 152 D N -0.154 120.188 120.400 -0.096 0.000 2.349 152 D HA 0.055 4.696 4.640 0.002 0.000 0.214 152 D C -0.273 175.993 176.300 -0.055 0.000 1.063 152 D CA 0.066 54.026 54.000 -0.067 0.000 0.847 152 D CB 0.151 40.916 40.800 -0.057 0.000 0.933 152 D HN 0.052 nan 8.370 nan 0.000 0.513 153 R N 0.163 120.628 120.500 -0.058 0.000 2.446 153 R HA 0.146 4.488 4.340 0.002 0.000 0.314 153 R C 1.695 177.978 176.300 -0.028 0.000 1.003 153 R CA 0.007 56.086 56.100 -0.035 0.000 1.018 153 R CB 0.545 30.838 30.300 -0.012 0.000 0.945 153 R HN 0.006 nan 8.270 nan 0.000 0.419 154 G N 2.225 111.009 108.800 -0.026 0.000 2.476 154 G HA2 -0.412 3.550 3.960 0.002 0.000 0.218 154 G HA3 -0.412 3.550 3.960 0.002 0.000 0.218 154 G C 1.239 176.127 174.900 -0.020 0.000 1.164 154 G CA 1.287 46.373 45.100 -0.023 0.000 0.768 154 G HN 0.781 nan 8.290 nan 0.000 0.560 155 D N -1.354 119.036 120.400 -0.016 0.000 2.277 155 D HA 0.316 4.957 4.640 0.002 0.000 0.208 155 D C 1.613 177.904 176.300 -0.016 0.000 0.962 155 D CA 2.191 56.182 54.000 -0.015 0.000 0.865 155 D CB -0.893 39.900 40.800 -0.013 0.000 0.939 155 D HN 1.442 nan 8.370 nan 0.000 0.510 156 Q N -2.225 117.568 119.800 -0.012 0.000 2.452 156 Q HA 0.145 4.486 4.340 0.002 0.000 0.318 156 Q C 0.575 176.581 176.000 0.010 0.000 1.386 156 Q CA 1.386 57.185 55.803 -0.007 0.000 0.872 156 Q CB -2.892 25.828 28.738 -0.029 0.000 1.151 156 Q HN 2.189 nan 8.270 nan 0.000 0.417 157 A N 0.072 122.914 122.820 0.037 0.000 3.218 157 A HA 0.675 4.996 4.320 0.002 0.000 0.321 157 A C -0.454 177.180 177.584 0.084 0.000 1.012 157 A CA -0.230 51.827 52.037 0.033 0.000 0.948 157 A CB 0.187 19.188 19.000 0.002 0.000 1.050 157 A HN 1.483 nan 8.150 nan 0.000 0.492 158 F N 2.266 122.186 119.950 -0.051 0.000 2.415 158 F HA 0.574 5.102 4.527 0.002 0.000 0.348 158 F C 0.711 176.486 175.800 -0.041 0.000 1.119 158 F CA -0.010 57.962 58.000 -0.046 0.000 1.069 158 F CB 1.427 40.401 39.000 -0.043 0.000 1.124 158 F HN 0.301 nan 8.300 nan 0.000 0.472 159 T N 1.191 115.444 114.554 -0.503 0.000 2.940 159 T HA 0.253 4.605 4.350 0.002 0.000 0.288 159 T C 0.939 175.386 174.700 -0.420 0.000 1.033 159 T CA -0.601 61.295 62.100 -0.339 0.000 1.033 159 T CB 1.560 70.288 68.868 -0.232 0.000 1.079 159 T HN 0.803 nan 8.240 nan 0.000 0.496 160 E N 0.547 120.641 120.200 -0.176 0.000 2.187 160 E HA -0.274 4.078 4.350 0.002 0.000 0.199 160 E C 2.105 178.628 176.600 -0.130 0.000 1.004 160 E CA 1.220 57.595 56.400 -0.041 0.000 0.813 160 E CB -0.022 29.730 29.700 0.087 0.000 0.736 160 E HN 0.700 nan 8.360 nan 0.000 0.468 161 R N 0.456 120.821 120.500 -0.225 0.000 2.075 161 R HA -0.138 4.203 4.340 0.002 0.000 0.232 161 R C 1.990 178.084 176.300 -0.343 0.000 1.126 161 R CA 1.633 57.556 56.100 -0.294 0.000 0.963 161 R CB -0.027 30.135 30.300 -0.230 0.000 0.858 161 R HN 0.189 nan 8.270 nan 0.000 0.435 162 E N 0.035 119.987 120.200 -0.413 0.000 2.110 162 E HA -0.181 4.171 4.350 0.002 0.000 0.193 162 E C 1.904 178.305 176.600 -0.331 0.000 0.988 162 E CA 1.245 57.385 56.400 -0.434 0.000 0.804 162 E CB -0.077 29.206 29.700 -0.695 0.000 0.745 162 E HN 0.483 nan 8.360 nan 0.000 0.458 163 A N 0.627 123.240 122.820 -0.346 0.000 1.898 163 A HA -0.197 4.125 4.320 0.002 0.000 0.216 163 A C 2.250 179.849 177.584 0.025 0.000 1.181 163 A CA 1.658 53.734 52.037 0.065 0.000 0.620 163 A CB -0.630 18.529 19.000 0.264 0.000 0.819 163 A HN 0.214 nan 8.150 nan 0.000 0.442 164 S N -0.586 114.918 115.700 -0.326 0.000 2.370 164 S HA -0.210 4.261 4.470 0.002 0.000 0.226 164 S C 1.905 176.271 174.600 -0.391 0.000 1.033 164 S CA 1.866 59.565 58.200 -0.835 0.000 1.011 164 S CB -0.301 62.074 63.200 -1.375 0.000 0.852 164 S HN 0.677 nan 8.310 nan 0.000 0.457 165 E N 0.222 120.260 120.200 -0.270 0.000 2.072 165 E HA -0.001 4.351 4.350 0.002 0.000 0.190 165 E C 2.056 178.601 176.600 -0.092 0.000 0.982 165 E CA 1.144 57.441 56.400 -0.172 0.000 0.803 165 E CB -0.184 29.432 29.700 -0.140 0.000 0.755 165 E HN 0.522 nan 8.360 nan 0.000 0.453 166 I N 0.802 121.350 120.570 -0.037 0.000 2.208 166 I HA -0.304 3.867 4.170 0.002 0.000 0.245 166 I C 2.332 178.445 176.117 -0.006 0.000 1.097 166 I CA 0.866 62.165 61.300 -0.002 0.000 1.363 166 I CB -0.137 37.900 38.000 0.061 0.000 1.051 166 I HN 0.210 nan 8.210 nan 0.000 0.413 167 M N 0.025 119.661 119.600 0.060 0.000 2.175 167 M HA -0.193 4.289 4.480 0.002 0.000 0.264 167 M C 2.256 178.648 176.300 0.153 0.000 1.063 167 M CA 1.516 56.923 55.300 0.178 0.000 1.119 167 M CB -1.071 31.768 32.600 0.399 0.000 1.377 167 M HN 0.191 nan 8.290 nan 0.000 0.415 168 K N -0.166 120.247 120.400 0.022 0.000 2.063 168 K HA -0.126 4.196 4.320 0.002 0.000 0.208 168 K C 2.119 178.661 176.600 -0.097 0.000 1.048 168 K CA 1.555 57.829 56.287 -0.021 0.000 0.928 168 K CB 0.120 32.564 32.500 -0.094 0.000 0.713 168 K HN 0.164 nan 8.250 nan 0.000 0.442 169 S N 0.937 116.503 115.700 -0.224 0.000 2.368 169 S HA -0.094 4.377 4.470 0.002 0.000 0.225 169 S C 1.870 176.210 174.600 -0.433 0.000 1.030 169 S CA 1.266 59.111 58.200 -0.593 0.000 0.999 169 S CB -0.148 62.723 63.200 -0.547 0.000 0.844 169 S HN 0.278 nan 8.310 nan 0.000 0.459 170 I N 0.904 121.358 120.570 -0.194 0.000 2.353 170 I HA -0.066 4.105 4.170 0.002 0.000 0.248 170 I C 2.634 178.701 176.117 -0.083 0.000 1.119 170 I CA 1.016 62.236 61.300 -0.133 0.000 1.417 170 I CB -0.785 37.157 38.000 -0.096 0.000 1.078 170 I HN 0.342 nan 8.210 nan 0.000 0.421 171 G N 0.447 109.265 108.800 0.029 0.000 2.432 171 G HA2 -0.205 3.756 3.960 0.002 0.000 0.219 171 G HA3 -0.205 3.756 3.960 0.002 0.000 0.219 171 G C 1.523 176.465 174.900 0.069 0.000 1.135 171 G CA 0.462 45.636 45.100 0.123 0.000 0.767 171 G HN 0.395 nan 8.290 nan 0.000 0.550 172 E N 0.334 120.552 120.200 0.029 0.000 2.106 172 E HA 0.015 4.367 4.350 0.002 0.000 0.192 172 E C 2.914 179.573 176.600 0.098 0.000 0.984 172 E CA 0.694 57.136 56.400 0.069 0.000 0.806 172 E CB -0.125 29.623 29.700 0.081 0.000 0.750 172 E HN 0.404 nan 8.360 nan 0.000 0.458 173 A N 1.415 124.262 122.820 0.045 0.000 1.858 173 A HA -0.192 4.130 4.320 0.002 0.000 0.216 173 A C 2.077 179.692 177.584 0.051 0.000 1.190 173 A CA 1.187 53.260 52.037 0.060 0.000 0.617 173 A CB -0.493 18.510 19.000 0.006 0.000 0.827 173 A HN 0.125 nan 8.150 nan 0.000 0.443 174 I N 0.198 120.727 120.570 -0.069 0.000 2.264 174 I HA -0.275 3.896 4.170 0.002 0.000 0.248 174 I C 2.572 178.554 176.117 -0.225 0.000 1.111 174 I CA 1.935 63.100 61.300 -0.225 0.000 1.382 174 I CB -1.554 36.215 38.000 -0.385 0.000 1.060 174 I HN 0.588 nan 8.210 nan 0.000 0.418 175 Q N -0.242 119.523 119.800 -0.058 0.000 2.046 175 Q HA -0.249 4.092 4.340 0.002 0.000 0.200 175 Q C 2.477 178.542 176.000 0.108 0.000 0.975 175 Q CA 1.420 57.238 55.803 0.024 0.000 0.836 175 Q CB -0.296 28.488 28.738 0.076 0.000 0.896 175 Q HN 0.459 nan 8.270 nan 0.000 0.428 176 Y N 1.044 121.363 120.300 0.032 0.000 2.040 176 Y HA -0.334 4.217 4.550 0.003 0.000 0.275 176 Y C 1.887 177.835 175.900 0.080 0.000 1.171 176 Y CA 2.182 60.311 58.100 0.048 0.000 1.123 176 Y CB -0.311 38.182 38.460 0.056 0.000 0.963 176 Y HN 0.123 nan 8.280 nan 0.000 0.493 177 L N -1.086 120.341 121.223 0.341 0.000 1.989 177 L HA -0.325 4.016 4.340 0.002 0.000 0.211 177 L C 2.479 179.518 176.870 0.280 0.000 1.071 177 L CA 1.992 57.027 54.840 0.324 0.000 0.749 177 L CB -0.992 41.291 42.059 0.374 0.000 0.890 177 L HN 0.401 nan 8.230 nan 0.000 0.431 178 H N -1.143 117.976 119.070 0.081 0.000 2.421 178 H HA -0.116 4.441 4.556 0.002 0.000 0.298 178 H C 2.516 177.849 175.328 0.008 0.000 1.087 178 H CA 0.950 57.026 56.048 0.046 0.000 1.330 178 H CB 0.194 29.985 29.762 0.048 0.000 1.388 178 H HN 0.296 nan 8.280 nan 0.000 0.526 179 S N 0.900 116.664 115.700 0.107 0.000 2.419 179 S HA -0.082 4.389 4.470 0.002 0.000 0.233 179 S C 1.811 176.380 174.600 -0.052 0.000 1.016 179 S CA 0.997 59.194 58.200 -0.005 0.000 0.974 179 S CB -0.079 63.070 63.200 -0.085 0.000 0.786 179 S HN 0.468 nan 8.310 nan 0.000 0.492 180 I N -1.814 118.728 120.570 -0.048 0.000 3.889 180 I HA 0.372 4.544 4.170 0.002 0.000 0.332 180 I C -0.668 175.453 176.117 0.007 0.000 1.493 180 I CA -0.467 60.802 61.300 -0.051 0.000 1.158 180 I CB -0.320 37.622 38.000 -0.096 0.000 1.117 180 I HN -0.108 nan 8.210 nan 0.000 0.411 181 N N 2.607 121.317 118.700 0.017 0.000 2.714 181 N HA -0.145 4.597 4.740 0.002 0.000 0.253 181 N C -0.704 174.827 175.510 0.035 0.000 1.024 181 N CA 0.955 54.008 53.050 0.006 0.000 0.726 181 N CB -1.171 37.309 38.487 -0.012 0.000 0.908 181 N HN 0.607 nan 8.380 nan 0.000 0.542 182 I N -0.263 120.359 120.570 0.087 0.000 2.545 182 I HA 0.588 4.759 4.170 0.002 0.000 0.292 182 I C 0.299 176.502 176.117 0.144 0.000 1.040 182 I CA -0.953 60.427 61.300 0.132 0.000 1.068 182 I CB 2.063 40.195 38.000 0.220 0.000 1.251 182 I HN 0.148 nan 8.210 nan 0.000 0.424 183 A N 4.311 127.187 122.820 0.094 0.000 2.304 183 A HA 0.341 4.663 4.320 0.002 0.000 0.323 183 A C 0.540 178.215 177.584 0.151 0.000 1.195 183 A CA -0.415 51.686 52.037 0.107 0.000 0.826 183 A CB 0.514 19.525 19.000 0.018 0.000 1.184 183 A HN 0.925 nan 8.150 nan 0.000 0.496 184 H N 2.239 121.354 119.070 0.074 0.000 2.284 184 H HA -0.036 4.521 4.556 0.002 0.000 0.304 184 H C 0.422 175.739 175.328 -0.019 0.000 1.069 184 H CA 2.061 58.063 56.048 -0.076 0.000 1.327 184 H CB 0.064 29.722 29.762 -0.174 0.000 1.387 184 H HN 0.890 nan 8.280 nan 0.000 0.498 185 R N -0.277 120.339 120.500 0.193 0.000 3.963 185 R HA -0.167 4.174 4.340 0.002 0.000 0.394 185 R C -0.572 175.794 176.300 0.110 0.000 1.131 185 R CA 1.010 57.177 56.100 0.111 0.000 1.059 185 R CB -1.771 28.559 30.300 0.051 0.000 1.614 185 R HN 0.351 nan 8.270 nan 0.000 0.546 186 D N 0.017 120.611 120.400 0.323 0.000 2.822 186 D HA 0.144 4.786 4.640 0.002 0.000 0.327 186 D C -0.631 175.846 176.300 0.296 0.000 1.577 186 D CA -0.095 54.066 54.000 0.268 0.000 0.785 186 D CB 0.853 41.818 40.800 0.275 0.000 1.199 186 D HN -0.001 nan 8.370 nan 0.000 0.443 187 V N 2.727 122.747 119.914 0.176 0.000 2.446 187 V HA 0.273 4.394 4.120 0.002 0.000 0.276 187 V C 0.443 176.545 176.094 0.014 0.000 1.030 187 V CA 0.500 62.769 62.300 -0.051 0.000 1.033 187 V CB 0.180 31.927 31.823 -0.126 0.000 0.993 187 V HN 0.265 nan 8.190 nan 0.000 0.477 188 K N 3.995 124.406 120.400 0.018 0.000 2.642 188 K HA 0.449 4.771 4.320 0.002 0.000 0.290 188 K C -2.982 173.672 176.600 0.091 0.000 1.006 188 K CA -1.514 54.802 56.287 0.048 0.000 0.869 188 K CB 1.298 33.831 32.500 0.056 0.000 1.499 188 K HN 0.056 nan 8.250 nan 0.000 0.403 189 P HA -0.291 nan 4.420 nan 0.000 0.217 189 P C 0.814 178.250 177.300 0.227 0.000 1.162 189 P CA 1.864 65.144 63.100 0.300 0.000 0.901 189 P CB 0.028 31.934 31.700 0.345 0.000 0.793 190 E N -1.390 118.904 120.200 0.155 0.000 2.418 190 E HA -0.109 4.242 4.350 0.002 0.000 0.197 190 E C 0.762 177.428 176.600 0.110 0.000 1.026 190 E CA 0.905 57.389 56.400 0.141 0.000 0.862 190 E CB -1.025 28.741 29.700 0.110 0.000 0.799 190 E HN 0.294 nan 8.360 nan 0.000 0.518 191 N N 0.522 119.278 118.700 0.093 0.000 2.280 191 N HA 0.167 4.908 4.740 0.002 0.000 0.192 191 N C -0.290 175.233 175.510 0.022 0.000 1.109 191 N CA 0.144 53.236 53.050 0.069 0.000 0.855 191 N CB 0.544 39.081 38.487 0.084 0.000 0.974 191 N HN 0.175 nan 8.380 nan 0.000 0.482 192 L N 1.303 122.537 121.223 0.019 0.000 2.295 192 L HA 0.483 4.825 4.340 0.002 0.000 0.281 192 L C -0.740 176.085 176.870 -0.075 0.000 1.018 192 L CA -0.383 54.425 54.840 -0.055 0.000 0.841 192 L CB 1.100 43.112 42.059 -0.078 0.000 1.218 192 L HN -0.231 nan 8.230 nan 0.000 0.424 193 L N 2.537 123.700 121.223 -0.099 0.000 2.354 193 L HA 0.552 4.894 4.340 0.002 0.000 0.264 193 L C -0.988 175.809 176.870 -0.122 0.000 1.008 193 L CA -0.572 54.235 54.840 -0.055 0.000 0.819 193 L CB 2.021 44.098 42.059 0.030 0.000 1.339 193 L HN 0.212 nan 8.230 nan 0.000 0.420 194 Y N -0.594 119.718 120.300 0.020 0.000 2.352 194 Y HA 0.222 4.774 4.550 0.002 0.000 0.326 194 Y C 1.571 177.478 175.900 0.011 0.000 1.166 194 Y CA -0.095 58.014 58.100 0.014 0.000 1.182 194 Y CB 1.873 40.334 38.460 0.002 0.000 1.216 194 Y HN 0.783 nan 8.280 nan 0.000 0.474 195 T N -2.040 112.635 114.554 0.201 0.000 2.708 195 T HA -0.038 4.313 4.350 0.002 0.000 0.266 195 T C 0.575 175.316 174.700 0.069 0.000 1.037 195 T CA 1.355 63.513 62.100 0.097 0.000 1.146 195 T CB -0.329 68.578 68.868 0.065 0.000 0.865 195 T HN 0.554 nan 8.240 nan 0.000 0.435 196 S N -1.134 114.609 115.700 0.072 0.000 2.776 196 S HA 0.585 5.056 4.470 0.002 0.000 0.292 196 S C 0.141 174.741 174.600 -0.001 0.000 1.187 196 S CA -1.131 57.085 58.200 0.026 0.000 0.834 196 S CB 1.819 65.021 63.200 0.003 0.000 1.199 196 S HN -0.079 nan 8.310 nan 0.000 0.514 197 K N 0.351 120.738 120.400 -0.022 0.000 2.432 197 K HA 0.167 4.489 4.320 0.002 0.000 0.196 197 K C 0.085 176.637 176.600 -0.081 0.000 1.038 197 K CA 0.141 56.396 56.287 -0.054 0.000 0.986 197 K CB -0.233 32.246 32.500 -0.035 0.000 0.782 197 K HN 0.521 nan 8.250 nan 0.000 0.485 198 R N 1.399 121.862 120.500 -0.063 0.000 2.486 198 R HA -0.067 4.275 4.340 0.002 0.000 0.303 198 R C -1.707 174.525 176.300 -0.113 0.000 0.958 198 R CA -0.842 55.217 56.100 -0.068 0.000 1.077 198 R CB -0.157 30.118 30.300 -0.042 0.000 0.921 198 R HN -0.096 nan 8.270 nan 0.000 0.406 199 P HA -0.214 nan 4.420 nan 0.000 0.220 199 P C 0.579 177.813 177.300 -0.109 0.000 1.142 199 P CA 1.775 64.796 63.100 -0.132 0.000 0.801 199 P CB -0.016 31.631 31.700 -0.088 0.000 0.764 200 N N -1.468 117.190 118.700 -0.070 0.000 2.327 200 N HA 0.440 5.181 4.740 0.002 0.000 0.231 200 N C 0.566 176.073 175.510 -0.006 0.000 1.130 200 N CA 0.190 53.220 53.050 -0.033 0.000 0.845 200 N CB -0.249 38.225 38.487 -0.022 0.000 1.073 200 N HN 0.201 nan 8.380 nan 0.000 0.496 201 A N 0.159 122.963 122.820 -0.026 0.000 2.322 201 A HA 0.681 5.003 4.320 0.002 0.000 0.269 201 A C 0.194 177.919 177.584 0.235 0.000 1.094 201 A CA -0.300 51.775 52.037 0.064 0.000 0.807 201 A CB 0.223 19.238 19.000 0.025 0.000 1.047 201 A HN 0.468 nan 8.150 nan 0.000 0.487 202 I N 1.521 122.226 120.570 0.225 0.000 2.440 202 I HA 0.164 4.335 4.170 0.002 0.000 0.294 202 I C -0.246 175.996 176.117 0.209 0.000 0.995 202 I CA -0.540 60.886 61.300 0.210 0.000 1.306 202 I CB 1.409 39.440 38.000 0.051 0.000 1.407 202 I HN 0.552 nan 8.210 nan 0.000 0.501 203 L N 7.643 128.927 121.223 0.102 0.000 2.326 203 L HA 0.333 4.675 4.340 0.002 0.000 0.278 203 L C -0.455 176.405 176.870 -0.017 0.000 1.092 203 L CA 0.270 54.960 54.840 -0.250 0.000 0.810 203 L CB 0.184 42.014 42.059 -0.383 0.000 1.153 203 L HN 0.406 nan 8.230 nan 0.000 0.439 204 K N 5.085 125.432 120.400 -0.090 0.000 2.443 204 K HA 0.402 4.723 4.320 0.002 0.000 0.252 204 K C -1.291 175.294 176.600 -0.026 0.000 0.933 204 K CA -0.881 55.403 56.287 -0.005 0.000 0.792 204 K CB 2.184 34.694 32.500 0.016 0.000 1.185 204 K HN 0.521 nan 8.250 nan 0.000 0.425 205 L N 2.342 123.558 121.223 -0.011 0.000 2.349 205 L HA 0.339 4.680 4.340 0.002 0.000 0.275 205 L C 0.192 177.086 176.870 0.040 0.000 1.115 205 L CA 0.574 55.381 54.840 -0.055 0.000 0.820 205 L CB 0.925 42.897 42.059 -0.145 0.000 1.135 205 L HN 0.835 nan 8.230 nan 0.000 0.445 206 T N 0.417 115.003 114.554 0.053 0.000 2.910 206 T HA 0.505 4.857 4.350 0.002 0.000 0.287 206 T C -0.560 174.254 174.700 0.189 0.000 1.050 206 T CA -0.535 61.659 62.100 0.157 0.000 1.011 206 T CB 1.236 70.192 68.868 0.147 0.000 1.195 206 T HN 0.789 nan 8.240 nan 0.000 0.540 207 D N -0.138 120.391 120.400 0.216 0.000 4.465 207 D HA -0.152 4.489 4.640 0.002 0.000 0.244 207 D C -0.826 175.415 176.300 -0.099 0.000 1.062 207 D CA 0.142 54.228 54.000 0.144 0.000 1.227 207 D CB -1.036 39.834 40.800 0.116 0.000 0.829 207 D HN 0.546 nan 8.370 nan 0.000 0.402 208 F N 0.875 120.748 119.950 -0.129 0.000 2.660 208 F HA 0.317 4.845 4.527 0.002 0.000 0.297 208 F C 2.271 177.970 175.800 -0.169 0.000 1.132 208 F CA 0.335 58.204 58.000 -0.218 0.000 1.372 208 F CB 0.499 39.424 39.000 -0.125 0.000 1.003 208 F HN 0.392 nan 8.300 nan 0.000 0.524 209 G N -0.727 108.018 108.800 -0.093 0.000 2.498 209 G HA2 -0.239 3.723 3.960 0.002 0.000 0.219 209 G HA3 -0.239 3.723 3.960 0.002 0.000 0.219 209 G C 1.108 175.737 174.900 -0.452 0.000 1.119 209 G CA 0.722 45.672 45.100 -0.251 0.000 0.766 209 G HN 0.353 nan 8.290 nan 0.000 0.552 210 F N 0.632 120.507 119.950 -0.125 0.000 2.706 210 F HA 0.564 5.092 4.527 0.002 0.000 0.313 210 F C 1.481 177.217 175.800 -0.105 0.000 1.096 210 F CA -1.040 56.902 58.000 -0.097 0.000 1.219 210 F CB 0.338 39.284 39.000 -0.090 0.000 1.051 210 F HN 0.140 nan 8.300 nan 0.000 0.568 211 A N 1.909 124.723 122.820 -0.010 0.000 2.483 211 A HA 0.450 4.771 4.320 0.002 0.000 0.238 211 A C 0.344 177.980 177.584 0.087 0.000 1.070 211 A CA 0.039 52.085 52.037 0.015 0.000 0.770 211 A CB 0.115 19.174 19.000 0.098 0.000 1.008 211 A HN 0.410 nan 8.150 nan 0.000 0.497 212 K N 1.372 121.824 120.400 0.087 0.000 2.536 212 K HA 0.509 4.830 4.320 0.002 0.000 0.269 212 K C -1.038 175.602 176.600 0.068 0.000 0.965 212 K CA -0.763 55.569 56.287 0.075 0.000 0.860 212 K CB 1.362 33.897 32.500 0.058 0.000 1.423 212 K HN 0.612 nan 8.250 nan 0.000 0.438 213 E N 0.786 121.018 120.200 0.054 0.000 2.354 213 E HA 0.044 4.396 4.350 0.002 0.000 0.269 213 E C -0.048 176.560 176.600 0.012 0.000 1.036 213 E CA 0.036 56.459 56.400 0.039 0.000 0.876 213 E CB 1.157 30.878 29.700 0.035 0.000 1.009 213 E HN 0.708 nan 8.360 nan 0.000 0.416 214 T N -0.768 113.782 114.554 -0.007 0.000 3.252 214 T HA 0.228 4.579 4.350 0.002 0.000 0.286 214 T C 0.899 175.571 174.700 -0.046 0.000 1.013 214 T CA 0.152 62.231 62.100 -0.035 0.000 0.914 214 T CB -0.125 68.700 68.868 -0.071 0.000 1.131 214 T HN 0.717 nan 8.240 nan 0.000 0.529 238 E N -1.563 118.547 120.200 -0.151 0.000 2.662 238 E HA 0.555 4.906 4.350 0.002 0.000 0.187 238 E C 0.776 177.280 176.600 -0.160 0.000 0.924 238 E CA 1.013 57.313 56.400 -0.166 0.000 1.330 238 E CB -0.373 29.281 29.700 -0.076 0.000 1.136 238 E HN 1.330 nan 8.360 nan 0.000 0.569 239 K N -0.481 119.824 120.400 -0.158 0.000 2.619 239 K HA 0.520 4.842 4.320 0.002 0.000 0.201 239 K C 0.497 177.145 176.600 0.080 0.000 1.090 239 K CA 0.069 56.356 56.287 0.001 0.000 1.063 239 K CB -1.065 31.441 32.500 0.011 0.000 0.810 239 K HN 0.722 nan 8.250 nan 0.000 0.506 240 Y N 0.363 120.644 120.300 -0.032 0.000 3.825 240 Y HA -0.300 4.252 4.550 0.002 0.000 0.221 240 Y C 0.888 176.760 175.900 -0.046 0.000 1.195 240 Y CA 0.613 58.692 58.100 -0.036 0.000 1.699 240 Y CB -2.426 36.017 38.460 -0.027 0.000 1.531 240 Y HN 0.526 nan 8.280 nan 0.000 0.640 241 D N -0.007 120.399 120.400 0.010 0.000 2.264 241 D HA -0.091 4.551 4.640 0.002 0.000 0.208 241 D C 1.701 177.983 176.300 -0.029 0.000 0.966 241 D CA 1.255 55.250 54.000 -0.008 0.000 0.864 241 D CB 0.058 40.841 40.800 -0.028 0.000 0.933 241 D HN 0.560 nan 8.370 nan 0.000 0.499 242 K N 0.179 120.523 120.400 -0.094 0.000 2.366 242 K HA 0.040 4.362 4.320 0.002 0.000 0.198 242 K C 2.039 178.675 176.600 0.059 0.000 1.044 242 K CA 0.306 56.483 56.287 -0.184 0.000 0.973 242 K CB 0.259 32.448 32.500 -0.518 0.000 0.767 242 K HN -0.035 nan 8.250 nan 0.000 0.475 243 S N 1.191 116.955 115.700 0.107 0.000 2.383 243 S HA -0.244 4.228 4.470 0.002 0.000 0.229 243 S C 2.173 176.866 174.600 0.154 0.000 1.030 243 S CA 1.131 59.421 58.200 0.150 0.000 1.002 243 S CB -0.742 62.539 63.200 0.136 0.000 0.829 243 S HN 0.451 nan 8.310 nan 0.000 0.467 244 C N 2.693 122.060 119.300 0.112 0.000 2.363 244 C HA -0.226 4.236 4.460 0.002 0.000 0.274 244 C C 2.343 177.477 174.990 0.239 0.000 1.183 244 C CA 1.661 60.757 59.018 0.130 0.000 1.771 244 C CB -1.442 26.337 27.740 0.065 0.000 2.059 244 C HN 0.526 nan 8.230 nan 0.000 0.455 245 D N -0.227 120.300 120.400 0.212 0.000 2.178 245 D HA -0.092 4.550 4.640 0.002 0.000 0.202 245 D C 2.240 178.600 176.300 0.100 0.000 0.974 245 D CA 1.148 55.257 54.000 0.183 0.000 0.841 245 D CB -0.374 40.587 40.800 0.269 0.000 0.953 245 D HN 0.441 nan 8.370 nan 0.000 0.478 246 M N -0.881 118.799 119.600 0.133 0.000 2.132 246 M HA -0.088 4.393 4.480 0.002 0.000 0.263 246 M C 2.131 178.458 176.300 0.044 0.000 1.065 246 M CA 0.695 56.012 55.300 0.028 0.000 1.122 246 M CB -1.444 31.206 32.600 0.082 0.000 1.365 246 M HN 0.230 nan 8.290 nan 0.000 0.411 247 W N 1.319 122.599 121.300 -0.033 0.000 2.350 247 W HA -0.178 4.484 4.660 0.002 0.000 0.289 247 W C 2.202 178.704 176.519 -0.028 0.000 1.215 247 W CA 1.919 59.245 57.345 -0.031 0.000 1.236 247 W CB -0.278 29.164 29.460 -0.029 0.000 1.130 247 W HN 0.130 nan 8.180 nan 0.000 0.541 248 S N 0.632 116.287 115.700 -0.075 0.000 2.355 248 S HA -0.176 4.296 4.470 0.002 0.000 0.222 248 S C 1.695 176.122 174.600 -0.289 0.000 1.031 248 S CA 1.331 59.351 58.200 -0.299 0.000 0.993 248 S CB -0.753 62.421 63.200 -0.044 0.000 0.859 248 S HN 0.135 nan 8.310 nan 0.000 0.453 249 L N 1.810 122.900 121.223 -0.221 0.000 2.051 249 L HA -0.132 4.209 4.340 0.002 0.000 0.214 249 L C 2.521 179.277 176.870 -0.190 0.000 1.076 249 L CA 2.003 56.696 54.840 -0.245 0.000 0.758 249 L CB -1.651 40.136 42.059 -0.453 0.000 0.890 249 L HN 0.406 nan 8.230 nan 0.000 0.433 250 G N -1.686 106.981 108.800 -0.223 0.000 2.421 250 G HA2 -0.176 3.786 3.960 0.002 0.000 0.216 250 G HA3 -0.176 3.786 3.960 0.002 0.000 0.216 250 G C 1.673 176.467 174.900 -0.177 0.000 1.171 250 G CA 0.953 45.961 45.100 -0.154 0.000 0.775 250 G HN 0.293 nan 8.290 nan 0.000 0.543 251 V N 1.014 120.679 119.914 -0.415 0.000 2.343 251 V HA -0.141 3.980 4.120 0.002 0.000 0.247 251 V C 2.774 178.772 176.094 -0.159 0.000 1.051 251 V CA 1.548 63.598 62.300 -0.416 0.000 1.036 251 V CB -0.343 31.056 31.823 -0.705 0.000 0.654 251 V HN 0.383 nan 8.190 nan 0.000 0.451 252 I N -0.872 119.643 120.570 -0.091 0.000 2.202 252 I HA -0.292 3.880 4.170 0.002 0.000 0.242 252 I C 2.493 178.730 176.117 0.200 0.000 1.091 252 I CA 1.863 63.232 61.300 0.115 0.000 1.368 252 I CB -0.290 37.781 38.000 0.118 0.000 1.058 252 I HN 0.299 nan 8.210 nan 0.000 0.410 253 M N -0.077 119.609 119.600 0.144 0.000 2.073 253 M HA -0.333 4.149 4.480 0.002 0.000 0.258 253 M C 2.505 178.945 176.300 0.234 0.000 1.070 253 M CA 2.154 57.576 55.300 0.204 0.000 1.103 253 M CB -0.398 32.306 32.600 0.173 0.000 1.321 253 M HN 0.223 nan 8.290 nan 0.000 0.405 254 Y N 0.940 121.293 120.300 0.089 0.000 2.128 254 Y HA -0.267 4.284 4.550 0.002 0.000 0.284 254 Y C 1.860 177.809 175.900 0.081 0.000 1.154 254 Y CA 2.328 60.531 58.100 0.171 0.000 1.149 254 Y CB -0.420 38.058 38.460 0.030 0.000 0.976 254 Y HN 0.281 nan 8.280 nan 0.000 0.505 255 I N -0.418 120.298 120.570 0.243 0.000 2.226 255 I HA -0.346 3.826 4.170 0.002 0.000 0.245 255 I C 2.316 178.517 176.117 0.140 0.000 1.100 255 I CA 1.289 62.640 61.300 0.086 0.000 1.374 255 I CB -0.517 37.424 38.000 -0.099 0.000 1.057 255 I HN 0.235 nan 8.210 nan 0.000 0.413 256 L N 0.091 121.493 121.223 0.299 0.000 2.187 256 L HA -0.216 4.125 4.340 0.002 0.000 0.213 256 L C 2.321 179.288 176.870 0.163 0.000 1.100 256 L CA 1.277 56.285 54.840 0.280 0.000 0.765 256 L CB -0.329 41.921 42.059 0.318 0.000 0.904 256 L HN 0.316 nan 8.230 nan 0.000 0.437 257 L N -1.355 119.853 121.223 -0.024 0.000 2.446 257 L HA -0.074 4.267 4.340 0.002 0.000 0.219 257 L C 2.023 178.547 176.870 -0.576 0.000 1.116 257 L CA 0.445 55.118 54.840 -0.277 0.000 0.844 257 L CB 0.055 41.840 42.059 -0.457 0.000 0.970 257 L HN 0.559 nan 8.230 nan 0.000 0.457 258 C N -4.627 114.344 119.300 -0.548 0.000 4.111 258 C HA 0.597 5.059 4.460 0.002 0.000 0.443 258 C C 1.538 176.330 174.990 -0.331 0.000 1.586 258 C CA 0.104 58.739 59.018 -0.639 0.000 2.085 258 C CB 0.547 27.633 27.740 -1.090 0.000 3.126 258 C HN 0.538 nan 8.230 nan 0.000 0.684 259 G N 0.703 109.367 108.800 -0.226 0.000 2.176 259 G HA2 -0.089 3.872 3.960 0.002 0.000 0.232 259 G HA3 -0.089 3.872 3.960 0.002 0.000 0.232 259 G C -0.326 174.623 174.900 0.080 0.000 0.986 259 G CA 0.801 45.869 45.100 -0.053 0.000 0.643 259 G HN 1.663 nan 8.290 nan 0.000 0.522 260 Y N -1.802 118.554 120.300 0.093 0.000 2.571 260 Y HA 0.822 5.373 4.550 0.002 0.000 0.341 260 Y C -2.843 173.123 175.900 0.109 0.000 1.076 260 Y CA -2.900 55.261 58.100 0.102 0.000 1.029 260 Y CB 0.861 39.393 38.460 0.120 0.000 1.308 260 Y HN 0.068 nan 8.280 nan 0.000 0.461 261 P HA 0.187 nan 4.420 nan 0.000 0.274 261 P C -2.601 174.349 177.300 -0.584 0.000 1.237 261 P CA -1.872 60.888 63.100 -0.568 0.000 0.793 261 P CB 0.989 31.879 31.700 -1.351 0.000 0.977 262 P HA 0.247 nan 4.420 nan 0.000 0.220 262 P C -0.996 176.112 177.300 -0.320 0.000 1.806 262 P CA 0.121 62.638 63.100 -0.973 0.000 0.976 262 P CB -0.509 30.303 31.700 -1.481 0.000 1.952 263 F N 0.492 120.300 119.950 -0.237 0.000 2.575 263 F HA 0.459 4.987 4.527 0.002 0.000 0.330 263 F C 0.920 176.682 175.800 -0.063 0.000 1.056 263 F CA -1.689 56.188 58.000 -0.204 0.000 0.964 263 F CB 0.426 39.377 39.000 -0.081 0.000 1.258 263 F HN -0.021 nan 8.300 nan 0.000 0.484 264 Y N -0.473 119.915 120.300 0.146 0.000 2.593 264 Y HA 0.679 5.231 4.550 0.002 0.000 0.330 264 Y C 0.498 176.425 175.900 0.044 0.000 1.223 264 Y CA -1.474 56.660 58.100 0.058 0.000 1.350 264 Y CB 0.943 39.409 38.460 0.009 0.000 1.499 264 Y HN 0.417 nan 8.280 nan 0.000 0.554 274 G N 0.698 109.505 108.800 0.013 0.000 2.179 274 G HA2 -0.191 3.771 3.960 0.002 0.000 0.220 274 G HA3 -0.191 3.771 3.960 0.002 0.000 0.220 274 G C -0.028 174.881 174.900 0.016 0.000 0.990 274 G CA 0.177 45.285 45.100 0.014 0.000 0.646 274 G HN 0.464 nan 8.290 nan 0.000 0.517 275 M N -0.226 119.383 119.600 0.016 0.000 2.727 275 M HA 0.500 4.981 4.480 0.002 0.000 0.300 275 M C 0.128 176.433 176.300 0.009 0.000 1.246 275 M CA -0.828 54.482 55.300 0.017 0.000 0.835 275 M CB 1.868 34.483 32.600 0.024 0.000 1.755 275 M HN 0.005 nan 8.290 nan 0.000 0.473 276 K N 0.784 121.187 120.400 0.005 0.000 2.382 276 K HA 0.185 4.506 4.320 0.002 0.000 0.275 276 K C -0.661 175.922 176.600 -0.028 0.000 1.009 276 K CA 0.218 56.500 56.287 -0.009 0.000 0.970 276 K CB 0.623 33.117 32.500 -0.010 0.000 0.934 276 K HN 0.516 nan 8.250 nan 0.000 0.479 277 T N 4.072 118.605 114.554 -0.035 0.000 2.729 277 T HA 0.139 4.491 4.350 0.002 0.000 0.296 277 T C 1.092 175.727 174.700 -0.109 0.000 0.928 277 T CA -0.634 61.435 62.100 -0.052 0.000 1.045 277 T CB 0.758 69.608 68.868 -0.030 0.000 0.902 277 T HN 0.392 nan 8.240 nan 0.000 0.500 278 R N 2.572 122.944 120.500 -0.214 0.000 2.093 278 R HA 0.229 4.570 4.340 0.002 0.000 0.224 278 R C 0.522 176.653 176.300 -0.282 0.000 1.101 278 R CA 0.897 56.711 56.100 -0.477 0.000 0.979 278 R CB 0.025 29.640 30.300 -1.142 0.000 0.877 278 R HN 0.569 nan 8.270 nan 0.000 0.441 279 I N 1.140 121.646 120.570 -0.107 0.000 2.500 279 I HA 0.262 4.433 4.170 0.002 0.000 0.286 279 I C 0.370 176.511 176.117 0.040 0.000 1.063 279 I CA -0.710 60.616 61.300 0.043 0.000 1.062 279 I CB 1.858 39.964 38.000 0.176 0.000 1.223 279 I HN -0.006 nan 8.210 nan 0.000 0.435 280 R N 4.679 125.180 120.500 0.002 0.000 2.679 280 R HA 0.412 4.753 4.340 0.002 0.000 0.269 280 R C -0.128 176.049 176.300 -0.205 0.000 1.076 280 R CA -0.440 55.621 56.100 -0.065 0.000 1.160 280 R CB 0.339 30.609 30.300 -0.051 0.000 1.054 280 R HN 0.723 nan 8.270 nan 0.000 0.507 281 M N 2.072 121.490 119.600 -0.305 0.000 2.356 281 M HA 0.338 4.820 4.480 0.002 0.000 0.348 281 M C 1.321 177.224 176.300 -0.662 0.000 1.595 281 M CA 2.181 57.090 55.300 -0.651 0.000 1.095 281 M CB 0.190 32.565 32.600 -0.374 0.000 1.963 281 M HN 1.335 nan 8.290 nan 0.000 0.459 282 G N 2.678 110.809 108.800 -1.115 0.000 2.175 282 G HA2 -0.250 3.711 3.960 0.002 0.000 0.244 282 G HA3 -0.250 3.711 3.960 0.002 0.000 0.244 282 G C -0.203 174.642 174.900 -0.092 0.000 0.982 282 G CA 0.402 45.258 45.100 -0.406 0.000 0.641 282 G HN 0.909 nan 8.290 nan 0.000 0.527 283 Q N -0.639 119.124 119.800 -0.061 0.000 2.256 283 Q HA 0.646 4.988 4.340 0.002 0.000 0.232 283 Q C 0.511 176.590 176.000 0.132 0.000 0.965 283 Q CA -1.176 54.661 55.803 0.057 0.000 0.908 283 Q CB 1.043 29.813 28.738 0.053 0.000 1.209 283 Q HN 0.662 nan 8.270 nan 0.000 0.489 284 Y N 1.522 121.830 120.300 0.013 0.000 3.059 284 Y HA -0.186 4.365 4.550 0.002 0.000 0.343 284 Y C 0.000 175.856 175.900 -0.074 0.000 1.273 284 Y CA 0.937 59.029 58.100 -0.012 0.000 1.572 284 Y CB 0.642 39.114 38.460 0.019 0.000 1.228 284 Y HN 0.799 nan 8.280 nan 0.000 0.610 285 E N 4.005 123.715 120.200 -0.817 0.000 2.481 285 E HA 0.050 4.401 4.350 0.002 0.000 0.195 285 E C -0.832 175.026 176.600 -1.237 0.000 1.047 285 E CA 0.659 56.508 56.400 -0.919 0.000 0.867 285 E CB -0.149 28.891 29.700 -1.100 0.000 0.858 285 E HN 0.431 nan 8.360 nan 0.000 0.513 286 F N 0.826 120.168 119.950 -1.012 0.000 2.564 286 F HA 0.357 4.885 4.527 0.002 0.000 0.361 286 F C -2.358 173.324 175.800 -0.197 0.000 1.161 286 F CA -3.310 54.104 58.000 -0.978 0.000 1.198 286 F CB 1.072 39.458 39.000 -1.023 0.000 1.424 286 F HN -0.237 nan 8.300 nan 0.000 0.517 287 P HA 0.105 nan 4.420 nan 0.000 0.267 287 P C 0.658 178.214 177.300 0.426 0.000 1.205 287 P CA 0.127 63.447 63.100 0.366 0.000 0.765 287 P CB 0.866 32.770 31.700 0.339 0.000 0.828 288 N N 4.533 123.417 118.700 0.306 0.000 2.094 288 N HA -0.143 4.598 4.740 0.002 0.000 0.191 288 N C -0.841 174.764 175.510 0.159 0.000 1.023 288 N CA 1.844 55.035 53.050 0.234 0.000 0.857 288 N CB -1.805 36.780 38.487 0.163 0.000 1.013 288 N HN 0.432 nan 8.380 nan 0.000 0.426 289 P HA -0.102 nan 4.420 nan 0.000 0.214 289 P C 0.883 178.082 177.300 -0.168 0.000 1.163 289 P CA 1.656 64.780 63.100 0.040 0.000 0.889 289 P CB 0.028 31.770 31.700 0.069 0.000 0.790 290 E N -2.655 117.439 120.200 -0.176 0.000 2.276 290 E HA -0.028 4.323 4.350 0.002 0.000 0.193 290 E C 1.411 177.711 176.600 -0.499 0.000 0.983 290 E CA 0.613 56.653 56.400 -0.601 0.000 0.861 290 E CB -0.650 28.812 29.700 -0.395 0.000 0.817 290 E HN 0.360 nan 8.360 nan 0.000 0.485 291 W N 0.510 121.758 121.300 -0.085 0.000 3.278 291 W HA 0.125 4.786 4.660 0.003 0.000 0.308 291 W C 2.036 178.540 176.519 -0.025 0.000 1.253 291 W CA 0.508 57.824 57.345 -0.049 0.000 1.759 291 W CB 0.099 29.585 29.460 0.043 0.000 1.093 291 W HN 0.045 nan 8.180 nan 0.000 0.648 292 S N 0.191 115.980 115.700 0.148 0.000 2.419 292 S HA -0.169 4.303 4.470 0.002 0.000 0.233 292 S C 1.283 175.933 174.600 0.083 0.000 1.016 292 S CA 1.308 59.584 58.200 0.126 0.000 0.974 292 S CB -0.124 63.136 63.200 0.099 0.000 0.786 292 S HN 0.125 nan 8.310 nan 0.000 0.492 293 E N 0.898 121.129 120.200 0.050 0.000 2.465 293 E HA 0.346 4.697 4.350 0.002 0.000 0.195 293 E C -0.355 176.259 176.600 0.024 0.000 1.028 293 E CA -0.107 56.316 56.400 0.037 0.000 0.899 293 E CB 0.641 30.362 29.700 0.035 0.000 1.032 293 E HN 0.384 nan 8.360 nan 0.000 0.468 294 V N 2.194 122.127 119.914 0.033 0.000 2.509 294 V HA 0.166 4.288 4.120 0.002 0.000 0.284 294 V C 0.716 176.814 176.094 0.007 0.000 1.047 294 V CA -0.658 61.653 62.300 0.019 0.000 0.952 294 V CB 1.609 33.459 31.823 0.046 0.000 0.988 294 V HN 0.185 nan 8.190 nan 0.000 0.469 295 S N 2.626 118.315 115.700 -0.018 0.000 2.614 295 S HA 0.187 4.659 4.470 0.002 0.000 0.265 295 S C 0.980 175.534 174.600 -0.077 0.000 1.303 295 S CA -0.079 58.107 58.200 -0.024 0.000 1.000 295 S CB 1.233 64.433 63.200 -0.001 0.000 0.935 295 S HN 0.753 nan 8.310 nan 0.000 0.551 296 E N 0.775 120.942 120.200 -0.055 0.000 2.160 296 E HA -0.207 4.144 4.350 0.002 0.000 0.195 296 E C 1.841 178.389 176.600 -0.087 0.000 0.991 296 E CA 1.943 58.298 56.400 -0.074 0.000 0.810 296 E CB -0.376 29.309 29.700 -0.025 0.000 0.742 296 E HN 0.869 nan 8.360 nan 0.000 0.466 297 E N -0.482 119.688 120.200 -0.050 0.000 2.058 297 E HA -0.175 4.176 4.350 0.002 0.000 0.194 297 E C 1.976 178.510 176.600 -0.111 0.000 0.997 297 E CA 1.682 58.071 56.400 -0.018 0.000 0.801 297 E CB -0.046 29.679 29.700 0.043 0.000 0.746 297 E HN 0.210 nan 8.360 nan 0.000 0.450 298 V N 1.210 120.983 119.914 -0.235 0.000 2.490 298 V HA -0.236 3.885 4.120 0.002 0.000 0.250 298 V C 2.273 178.134 176.094 -0.387 0.000 1.061 298 V CA 2.019 64.036 62.300 -0.471 0.000 1.064 298 V CB -0.399 31.095 31.823 -0.547 0.000 0.670 298 V HN 0.245 nan 8.190 nan 0.000 0.461 299 K N -0.730 119.447 120.400 -0.372 0.000 2.103 299 K HA -0.061 4.261 4.320 0.002 0.000 0.204 299 K C 2.151 178.618 176.600 -0.221 0.000 1.052 299 K CA 1.337 57.300 56.287 -0.539 0.000 0.945 299 K CB -0.197 31.831 32.500 -0.786 0.000 0.722 299 K HN 0.388 nan 8.250 nan 0.000 0.443 300 M N 0.397 119.918 119.600 -0.132 0.000 2.175 300 M HA -0.143 4.338 4.480 0.002 0.000 0.264 300 M C 2.113 178.398 176.300 -0.025 0.000 1.063 300 M CA 1.034 56.318 55.300 -0.027 0.000 1.119 300 M CB -0.224 32.383 32.600 0.012 0.000 1.377 300 M HN 0.111 nan 8.290 nan 0.000 0.415 301 L N 0.969 122.126 121.223 -0.111 0.000 2.017 301 L HA -0.147 4.195 4.340 0.002 0.000 0.208 301 L C 2.066 178.901 176.870 -0.058 0.000 1.073 301 L CA 1.895 56.639 54.840 -0.160 0.000 0.745 301 L CB -0.658 41.114 42.059 -0.479 0.000 0.894 301 L HN 0.238 nan 8.230 nan 0.000 0.432 302 I N -0.561 119.974 120.570 -0.058 0.000 2.163 302 I HA -0.325 3.846 4.170 0.002 0.000 0.243 302 I C 2.678 178.849 176.117 0.089 0.000 1.085 302 I CA 1.415 62.748 61.300 0.054 0.000 1.347 302 I CB -0.373 37.721 38.000 0.157 0.000 1.044 302 I HN 0.268 nan 8.210 nan 0.000 0.408 303 R N 0.601 121.168 120.500 0.112 0.000 2.105 303 R HA -0.156 4.185 4.340 0.002 0.000 0.239 303 R C 2.057 178.397 176.300 0.067 0.000 1.135 303 R CA 1.354 57.510 56.100 0.093 0.000 0.967 303 R CB -0.443 29.922 30.300 0.107 0.000 0.861 303 R HN 0.462 nan 8.270 nan 0.000 0.442 304 N N 0.694 119.433 118.700 0.066 0.000 2.244 304 N HA -0.104 4.637 4.740 0.002 0.000 0.183 304 N C 1.779 177.337 175.510 0.080 0.000 1.016 304 N CA 1.028 54.123 53.050 0.074 0.000 0.866 304 N CB -0.006 38.534 38.487 0.089 0.000 0.980 304 N HN 0.233 nan 8.380 nan 0.000 0.430 305 L N 0.282 121.549 121.223 0.073 0.000 2.313 305 L HA 0.058 4.400 4.340 0.002 0.000 0.214 305 L C 1.593 178.510 176.870 0.079 0.000 1.119 305 L CA 0.485 55.360 54.840 0.058 0.000 0.809 305 L CB -0.002 42.064 42.059 0.013 0.000 0.933 305 L HN 0.059 nan 8.230 nan 0.000 0.449 306 L N -0.544 120.724 121.223 0.076 0.000 2.667 306 L HA 0.101 4.442 4.340 0.002 0.000 0.232 306 L C 0.623 177.563 176.870 0.117 0.000 1.138 306 L CA -0.297 54.616 54.840 0.121 0.000 0.921 306 L CB 0.065 42.141 42.059 0.029 0.000 1.180 306 L HN -0.007 nan 8.230 nan 0.000 0.487 307 K N 0.312 120.762 120.400 0.083 0.000 2.489 307 K HA -0.031 4.291 4.320 0.002 0.000 0.278 307 K C 1.201 177.817 176.600 0.028 0.000 1.000 307 K CA 0.465 56.779 56.287 0.045 0.000 1.012 307 K CB 0.873 33.395 32.500 0.038 0.000 0.903 307 K HN -0.068 nan 8.250 nan 0.000 0.485 308 T N 3.179 117.729 114.554 -0.006 0.000 2.708 308 T HA -0.116 4.235 4.350 0.002 0.000 0.266 308 T C -0.324 174.333 174.700 -0.071 0.000 1.037 308 T CA 1.387 63.461 62.100 -0.043 0.000 1.146 308 T CB -0.181 68.658 68.868 -0.048 0.000 0.865 308 T HN 0.587 nan 8.240 nan 0.000 0.435 309 E N 1.487 121.646 120.200 -0.067 0.000 2.180 309 E HA 0.183 4.535 4.350 0.002 0.000 0.283 309 E C -1.858 174.666 176.600 -0.127 0.000 1.061 309 E CA -2.038 54.300 56.400 -0.104 0.000 0.861 309 E CB 0.931 30.572 29.700 -0.097 0.000 1.056 309 E HN 0.120 nan 8.360 nan 0.000 0.407 310 P HA -0.196 nan 4.420 nan 0.000 0.218 310 P C 1.003 178.088 177.300 -0.358 0.000 1.146 310 P CA 1.298 64.281 63.100 -0.196 0.000 0.813 310 P CB 0.089 31.660 31.700 -0.215 0.000 0.778 311 T N -4.272 109.988 114.554 -0.489 0.000 3.051 311 T HA -0.102 4.249 4.350 0.002 0.000 0.269 311 T C 1.465 176.080 174.700 -0.141 0.000 1.127 311 T CA 0.997 62.806 62.100 -0.485 0.000 1.107 311 T CB -0.589 68.070 68.868 -0.349 0.000 0.898 311 T HN 0.254 nan 8.240 nan 0.000 0.517 312 Q N -0.496 119.254 119.800 -0.084 0.000 2.164 312 Q HA 0.311 4.653 4.340 0.002 0.000 0.226 312 Q C 0.739 176.757 176.000 0.030 0.000 0.813 312 Q CA -0.452 55.346 55.803 -0.008 0.000 0.978 312 Q CB 0.880 29.610 28.738 -0.013 0.000 1.149 312 Q HN 0.410 nan 8.270 nan 0.000 0.489 313 R N 1.452 121.972 120.500 0.033 0.000 2.641 313 R HA 0.208 4.549 4.340 0.002 0.000 0.269 313 R C -0.034 176.329 176.300 0.104 0.000 1.074 313 R CA -0.154 55.988 56.100 0.070 0.000 1.133 313 R CB 0.584 30.930 30.300 0.076 0.000 1.029 313 R HN 0.085 nan 8.270 nan 0.000 0.488 314 M N 3.163 122.829 119.600 0.111 0.000 2.249 314 M HA 0.008 4.490 4.480 0.002 0.000 0.340 314 M C -0.221 176.169 176.300 0.149 0.000 1.166 314 M CA 0.455 55.836 55.300 0.136 0.000 1.115 314 M CB 0.729 33.422 32.600 0.156 0.000 1.606 314 M HN 0.812 nan 8.290 nan 0.000 0.448 315 T N 1.814 116.466 114.554 0.164 0.000 2.881 315 T HA 0.256 4.607 4.350 0.002 0.000 0.278 315 T C 0.827 175.642 174.700 0.193 0.000 0.982 315 T CA -0.943 61.261 62.100 0.174 0.000 0.989 315 T CB 1.033 69.996 68.868 0.158 0.000 1.058 315 T HN 0.734 nan 8.240 nan 0.000 0.529 316 I N 0.930 121.616 120.570 0.193 0.000 2.493 316 I HA -0.048 4.123 4.170 0.002 0.000 0.254 316 I C 2.294 178.537 176.117 0.210 0.000 1.160 316 I CA 1.646 63.046 61.300 0.166 0.000 1.445 316 I CB -0.956 37.080 38.000 0.061 0.000 1.086 316 I HN 0.889 nan 8.210 nan 0.000 0.433 317 T N 0.229 114.886 114.554 0.172 0.000 2.777 317 T HA -0.147 4.204 4.350 0.002 0.000 0.266 317 T C 1.719 176.512 174.700 0.155 0.000 1.040 317 T CA 1.689 63.874 62.100 0.143 0.000 1.141 317 T CB -0.237 68.696 68.868 0.108 0.000 0.868 317 T HN 0.452 nan 8.240 nan 0.000 0.444 318 E N 0.291 120.595 120.200 0.173 0.000 2.110 318 E HA -0.075 4.276 4.350 0.002 0.000 0.193 318 E C 1.800 178.538 176.600 0.230 0.000 0.988 318 E CA 0.847 57.353 56.400 0.176 0.000 0.804 318 E CB -0.246 29.558 29.700 0.173 0.000 0.745 318 E HN 0.479 nan 8.360 nan 0.000 0.458 319 F N 0.977 120.992 119.950 0.109 0.000 2.113 319 F HA -0.158 4.371 4.527 0.002 0.000 0.297 319 F C 2.025 177.902 175.800 0.129 0.000 1.103 319 F CA 1.196 59.263 58.000 0.110 0.000 1.248 319 F CB 0.073 39.115 39.000 0.071 0.000 0.999 319 F HN -0.062 nan 8.300 nan 0.000 0.475 320 M N 0.123 119.825 119.600 0.171 0.000 2.476 320 M HA -0.075 4.406 4.480 0.002 0.000 0.262 320 M C 1.012 177.316 176.300 0.007 0.000 1.079 320 M CA 0.839 56.161 55.300 0.037 0.000 1.104 320 M CB -1.172 31.504 32.600 0.128 0.000 1.409 320 M HN 0.179 nan 8.290 nan 0.000 0.467 321 N N -0.324 118.406 118.700 0.049 0.000 2.398 321 N HA -0.036 4.705 4.740 0.002 0.000 0.188 321 N C 0.319 175.845 175.510 0.027 0.000 1.122 321 N CA 0.191 53.262 53.050 0.034 0.000 0.866 321 N CB -0.139 38.375 38.487 0.046 0.000 0.970 321 N HN 0.368 nan 8.380 nan 0.000 0.462 322 H N 1.953 120.985 119.070 -0.063 0.000 2.803 322 H HA 0.070 4.628 4.556 0.002 0.000 0.330 322 H C -1.435 173.882 175.328 -0.019 0.000 1.057 322 H CA -1.177 54.847 56.048 -0.039 0.000 1.458 322 H CB 1.636 31.357 29.762 -0.068 0.000 1.470 322 H HN -0.069 nan 8.280 nan 0.000 0.560 323 P HA -0.194 nan 4.420 nan 0.000 0.217 323 P C 1.401 178.786 177.300 0.140 0.000 1.151 323 P CA 1.276 64.344 63.100 -0.054 0.000 0.849 323 P CB -0.175 31.453 31.700 -0.120 0.000 0.787 324 W N -0.387 121.059 121.300 0.243 0.000 2.425 324 W HA -0.089 4.572 4.660 0.002 0.000 0.277 324 W C 1.678 178.184 176.519 -0.022 0.000 1.231 324 W CA 1.018 58.438 57.345 0.126 0.000 1.248 324 W CB -0.153 29.388 29.460 0.136 0.000 1.117 324 W HN -0.196 nan 8.180 nan 0.000 0.568 325 I N -0.669 119.945 120.570 0.073 0.000 2.729 325 I HA -0.106 4.066 4.170 0.002 0.000 0.256 325 I C 2.220 178.254 176.117 -0.139 0.000 1.115 325 I CA 0.976 62.179 61.300 -0.160 0.000 1.446 325 I CB -1.317 36.472 38.000 -0.351 0.000 1.176 325 I HN 0.013 nan 8.210 nan 0.000 0.446 326 M N 0.253 119.808 119.600 -0.075 0.000 2.080 326 M HA -0.209 4.273 4.480 0.002 0.000 0.260 326 M C 0.969 177.223 176.300 -0.077 0.000 1.068 326 M CA 1.858 57.120 55.300 -0.062 0.000 1.109 326 M CB 0.050 32.627 32.600 -0.038 0.000 1.342 326 M HN 0.057 nan 8.290 nan 0.000 0.405 327 Q N -0.516 119.232 119.800 -0.086 0.000 2.465 327 Q HA 0.123 4.465 4.340 0.002 0.000 0.361 327 Q C 1.260 177.158 176.000 -0.170 0.000 0.957 327 Q CA -0.048 55.693 55.803 -0.103 0.000 1.065 327 Q CB 0.177 28.870 28.738 -0.074 0.000 1.274 327 Q HN 0.520 nan 8.270 nan 0.000 0.421 328 S N -1.784 113.782 115.700 -0.222 0.000 2.387 328 S HA -0.219 4.252 4.470 0.002 0.000 0.230 328 S C 1.862 176.291 174.600 -0.285 0.000 1.035 328 S CA 1.738 59.730 58.200 -0.347 0.000 1.014 328 S CB -0.594 62.400 63.200 -0.344 0.000 0.836 328 S HN 0.563 nan 8.310 nan 0.000 0.466 329 T N -1.578 112.864 114.554 -0.187 0.000 3.194 329 T HA 0.231 4.582 4.350 0.002 0.000 0.251 329 T C 0.804 175.429 174.700 -0.126 0.000 1.132 329 T CA 0.018 62.030 62.100 -0.148 0.000 1.028 329 T CB -0.258 68.547 68.868 -0.104 0.000 0.976 329 T HN 0.415 nan 8.240 nan 0.000 0.535 330 K N 0.309 120.630 120.400 -0.132 0.000 2.506 330 K HA 0.462 4.783 4.320 0.002 0.000 0.204 330 K C 0.256 176.795 176.600 -0.101 0.000 1.045 330 K CA -0.479 55.750 56.287 -0.097 0.000 1.074 330 K CB 0.373 32.830 32.500 -0.071 0.000 0.842 330 K HN 0.404 nan 8.250 nan 0.000 0.514 331 V N 3.442 123.260 119.914 -0.161 0.000 2.775 331 V HA 0.217 4.339 4.120 0.002 0.000 0.299 331 V C -2.262 173.778 176.094 -0.089 0.000 1.062 331 V CA -2.112 60.096 62.300 -0.154 0.000 1.063 331 V CB 1.147 32.737 31.823 -0.388 0.000 0.994 331 V HN 0.202 nan 8.190 nan 0.000 0.483 332 P HA 0.092 nan 4.420 nan 0.000 0.266 332 P C -0.414 176.859 177.300 -0.045 0.000 1.195 332 P CA 0.034 63.123 63.100 -0.018 0.000 0.768 332 P CB 0.255 31.967 31.700 0.020 0.000 0.838 333 Q N 0.531 120.296 119.800 -0.058 0.000 2.380 333 Q HA 0.056 4.398 4.340 0.002 0.000 0.254 333 Q C -0.228 175.737 176.000 -0.059 0.000 0.927 333 Q CA 0.075 55.831 55.803 -0.078 0.000 0.950 333 Q CB -0.798 27.892 28.738 -0.080 0.000 1.206 333 Q HN 0.469 nan 8.270 nan 0.000 0.414 334 T N 3.335 117.868 114.554 -0.034 0.000 2.831 334 T HA 0.049 4.400 4.350 0.002 0.000 0.291 334 T C -2.110 172.571 174.700 -0.031 0.000 0.981 334 T CA -0.960 61.129 62.100 -0.019 0.000 1.174 334 T CB 0.134 69.005 68.868 0.004 0.000 0.929 334 T HN 0.222 nan 8.240 nan 0.000 0.532 335 P HA 0.282 nan 4.420 nan 0.000 0.271 335 P C -0.877 176.432 177.300 0.016 0.000 1.216 335 P CA -0.558 62.531 63.100 -0.018 0.000 0.776 335 P CB 0.681 32.365 31.700 -0.026 0.000 0.881 336 L N 2.510 123.758 121.223 0.041 0.000 2.323 336 L HA 0.331 4.673 4.340 0.002 0.000 0.265 336 L C 1.696 178.631 176.870 0.108 0.000 1.012 336 L CA -0.675 54.224 54.840 0.097 0.000 0.820 336 L CB 0.552 42.688 42.059 0.130 0.000 1.334 336 L HN 0.459 nan 8.230 nan 0.000 0.427 337 H N 0.020 119.052 119.070 -0.063 0.000 2.548 337 H HA -0.021 4.537 4.556 0.002 0.000 0.268 337 H C 0.876 176.184 175.328 -0.033 0.000 0.975 337 H CA 0.975 56.998 56.048 -0.041 0.000 1.195 337 H CB 0.516 30.248 29.762 -0.050 0.000 1.397 337 H HN 0.696 nan 8.280 nan 0.000 0.572 338 T N 0.392 114.987 114.554 0.069 0.000 2.594 338 T HA -0.286 4.066 4.350 0.002 0.000 0.266 338 T C 2.258 176.923 174.700 -0.059 0.000 1.070 338 T CA 2.034 64.120 62.100 -0.023 0.000 1.166 338 T CB -0.497 68.326 68.868 -0.075 0.000 0.862 338 T HN 0.294 nan 8.240 nan 0.000 0.436 339 S N 0.259 115.921 115.700 -0.064 0.000 2.382 339 S HA -0.116 4.355 4.470 0.002 0.000 0.228 339 S C 2.190 176.757 174.600 -0.054 0.000 1.027 339 S CA 1.594 59.742 58.200 -0.086 0.000 0.991 339 S CB -0.238 62.932 63.200 -0.049 0.000 0.823 339 S HN 0.497 nan 8.310 nan 0.000 0.469 340 R N 0.045 120.530 120.500 -0.025 0.000 2.090 340 R HA 0.032 4.373 4.340 0.002 0.000 0.228 340 R C 2.050 178.357 176.300 0.012 0.000 1.110 340 R CA 1.384 57.475 56.100 -0.015 0.000 0.973 340 R CB -0.335 29.948 30.300 -0.028 0.000 0.869 340 R HN 0.343 nan 8.270 nan 0.000 0.440 341 V N 1.331 121.271 119.914 0.043 0.000 2.358 341 V HA -0.210 3.911 4.120 0.002 0.000 0.246 341 V C 2.295 178.410 176.094 0.034 0.000 1.047 341 V CA 1.536 63.884 62.300 0.080 0.000 1.035 341 V CB -0.348 31.575 31.823 0.167 0.000 0.658 341 V HN 0.332 nan 8.190 nan 0.000 0.452 342 L N -0.508 120.695 121.223 -0.033 0.000 2.079 342 L HA -0.240 4.101 4.340 0.002 0.000 0.210 342 L C 2.561 179.375 176.870 -0.093 0.000 1.081 342 L CA 1.768 56.539 54.840 -0.116 0.000 0.752 342 L CB -0.606 41.319 42.059 -0.223 0.000 0.896 342 L HN 0.303 nan 8.230 nan 0.000 0.433 343 K N -0.034 120.329 120.400 -0.061 0.000 2.007 343 K HA -0.153 4.168 4.320 0.002 0.000 0.206 343 K C 2.476 179.070 176.600 -0.011 0.000 1.047 343 K CA 1.547 57.808 56.287 -0.042 0.000 0.937 343 K CB -0.307 32.173 32.500 -0.033 0.000 0.718 343 K HN 0.353 nan 8.250 nan 0.000 0.438 344 E N 1.653 121.857 120.200 0.006 0.000 2.085 344 E HA -0.203 4.149 4.350 0.002 0.000 0.194 344 E C 1.198 177.818 176.600 0.033 0.000 0.994 344 E CA 1.991 58.404 56.400 0.022 0.000 0.801 344 E CB -0.549 29.170 29.700 0.032 0.000 0.743 344 E HN 0.296 nan 8.360 nan 0.000 0.453 345 D N -0.502 119.925 120.400 0.044 0.000 2.358 345 D HA 0.072 4.714 4.640 0.002 0.000 0.224 345 D C 1.669 178.023 176.300 0.089 0.000 1.123 345 D CA 0.587 54.630 54.000 0.072 0.000 0.833 345 D CB 0.336 41.198 40.800 0.103 0.000 0.946 345 D HN 0.706 nan 8.370 nan 0.000 0.505 346 K N 0.636 121.069 120.400 0.054 0.000 2.152 346 K HA -0.135 4.187 4.320 0.002 0.000 0.206 346 K C 1.087 177.762 176.600 0.125 0.000 1.048 346 K CA 0.926 57.253 56.287 0.066 0.000 0.933 346 K CB -0.034 32.473 32.500 0.011 0.000 0.721 346 K HN -0.062 nan 8.250 nan 0.000 0.447 347 E N 0.864 121.120 120.200 0.094 0.000 2.515 347 E HA -0.121 4.230 4.350 0.002 0.000 0.201 347 E C 1.551 178.217 176.600 0.110 0.000 1.071 347 E CA 0.679 57.134 56.400 0.092 0.000 0.880 347 E CB 0.076 29.813 29.700 0.063 0.000 0.828 347 E HN 0.428 nan 8.360 nan 0.000 0.540 348 R N -0.782 119.805 120.500 0.145 0.000 2.404 348 R HA 0.052 4.394 4.340 0.002 0.000 0.237 348 R C 1.812 178.226 176.300 0.190 0.000 0.907 348 R CA -0.218 55.966 56.100 0.139 0.000 1.063 348 R CB 0.050 30.424 30.300 0.122 0.000 1.134 348 R HN 0.190 nan 8.270 nan 0.000 0.529 349 W N 1.837 123.145 121.300 0.012 0.000 2.305 349 W HA -0.251 4.410 4.660 0.002 0.000 0.308 349 W C 0.771 177.297 176.519 0.012 0.000 1.226 349 W CA 1.359 58.704 57.345 0.000 0.000 1.253 349 W CB 0.310 29.770 29.460 0.000 0.000 1.146 349 W HN 0.132 nan 8.180 nan 0.000 0.507 350 E N 0.097 120.294 120.200 -0.004 0.000 2.150 350 E HA -0.176 4.175 4.350 0.002 0.000 0.193 350 E C 1.548 178.071 176.600 -0.128 0.000 0.985 350 E CA 1.253 57.590 56.400 -0.105 0.000 0.814 350 E CB -0.584 29.117 29.700 0.001 0.000 0.752 350 E HN 0.399 nan 8.360 nan 0.000 0.466 351 D N 0.499 120.862 120.400 -0.062 0.000 2.149 351 D HA -0.086 4.555 4.640 0.002 0.000 0.201 351 D C 2.155 178.415 176.300 -0.066 0.000 0.972 351 D CA 0.534 54.510 54.000 -0.040 0.000 0.835 351 D CB 0.008 40.815 40.800 0.012 0.000 0.966 351 D HN -0.002 nan 8.370 nan 0.000 0.476 352 V N 1.469 121.307 119.914 -0.127 0.000 2.287 352 V HA -0.258 3.864 4.120 0.002 0.000 0.248 352 V C 2.389 178.312 176.094 -0.285 0.000 1.053 352 V CA 1.648 63.841 62.300 -0.179 0.000 1.027 352 V CB -0.349 31.280 31.823 -0.322 0.000 0.646 352 V HN 0.157 nan 8.190 nan 0.000 0.447 353 K N -0.250 119.832 120.400 -0.531 0.000 2.097 353 K HA -0.194 4.128 4.320 0.002 0.000 0.206 353 K C 2.365 178.862 176.600 -0.173 0.000 1.049 353 K CA 1.621 57.664 56.287 -0.406 0.000 0.933 353 K CB -0.234 31.978 32.500 -0.480 0.000 0.717 353 K HN 0.440 nan 8.250 nan 0.000 0.442 354 E N 1.162 121.280 120.200 -0.135 0.000 2.106 354 E HA -0.174 4.177 4.350 0.002 0.000 0.192 354 E C 1.668 178.229 176.600 -0.065 0.000 0.984 354 E CA 1.264 57.618 56.400 -0.077 0.000 0.806 354 E CB -0.041 29.623 29.700 -0.060 0.000 0.750 354 E HN 0.406 nan 8.360 nan 0.000 0.458 355 E N -0.497 119.675 120.200 -0.047 0.000 2.077 355 E HA -0.161 4.190 4.350 0.002 0.000 0.193 355 E C 2.179 178.701 176.600 -0.131 0.000 0.989 355 E CA 1.692 58.034 56.400 -0.096 0.000 0.800 355 E CB -0.278 29.413 29.700 -0.015 0.000 0.746 355 E HN 0.409 nan 8.360 nan 0.000 0.452 356 M N 0.236 119.868 119.600 0.054 0.000 2.132 356 M HA -0.155 4.326 4.480 0.002 0.000 0.263 356 M C 2.089 178.430 176.300 0.070 0.000 1.065 356 M CA 1.446 56.835 55.300 0.149 0.000 1.122 356 M CB 0.037 32.746 32.600 0.180 0.000 1.365 356 M HN -0.017 nan 8.290 nan 0.000 0.411 357 T N 0.125 114.677 114.554 -0.003 0.000 2.746 357 T HA -0.101 4.251 4.350 0.002 0.000 0.267 357 T C 1.815 176.468 174.700 -0.079 0.000 1.039 357 T CA 1.808 63.891 62.100 -0.030 0.000 1.142 357 T CB -0.224 68.627 68.868 -0.028 0.000 0.866 357 T HN 0.457 nan 8.240 nan 0.000 0.444 358 S N 1.360 117.004 115.700 -0.095 0.000 2.368 358 S HA 0.012 4.483 4.470 0.002 0.000 0.224 358 S C 2.599 177.094 174.600 -0.176 0.000 1.029 358 S CA 0.883 59.007 58.200 -0.127 0.000 0.988 358 S CB -0.572 62.553 63.200 -0.125 0.000 0.838 358 S HN 0.580 nan 8.310 nan 0.000 0.462 359 A N 1.674 124.376 122.820 -0.197 0.000 1.883 359 A HA -0.071 4.251 4.320 0.002 0.000 0.217 359 A C 2.151 179.526 177.584 -0.349 0.000 1.186 359 A CA 1.326 53.188 52.037 -0.292 0.000 0.624 359 A CB -0.924 17.915 19.000 -0.269 0.000 0.822 359 A HN 0.437 nan 8.150 nan 0.000 0.444 360 L N -0.822 120.278 121.223 -0.205 0.000 2.042 360 L HA -0.250 4.091 4.340 0.002 0.000 0.210 360 L C 3.075 179.775 176.870 -0.283 0.000 1.076 360 L CA 1.109 55.818 54.840 -0.218 0.000 0.749 360 L CB -0.429 41.593 42.059 -0.061 0.000 0.893 360 L HN 0.478 nan 8.230 nan 0.000 0.432 361 A N -0.508 122.157 122.820 -0.259 0.000 1.978 361 A HA -0.245 4.077 4.320 0.002 0.000 0.220 361 A C 2.288 179.736 177.584 -0.226 0.000 1.170 361 A CA 2.304 54.186 52.037 -0.258 0.000 0.636 361 A CB -0.835 18.050 19.000 -0.192 0.000 0.810 361 A HN 0.556 nan 8.150 nan 0.000 0.448 362 T N -3.822 110.587 114.554 -0.241 0.000 3.065 362 T HA 0.207 4.559 4.350 0.002 0.000 0.252 362 T C 1.583 176.125 174.700 -0.263 0.000 1.099 362 T CA 0.905 62.869 62.100 -0.226 0.000 1.063 362 T CB -0.166 68.569 68.868 -0.221 0.000 0.948 362 T HN 0.400 nan 8.240 nan 0.000 0.506 363 M N 0.836 120.234 119.600 -0.336 0.000 2.545 363 M HA 0.286 4.767 4.480 0.002 0.000 0.264 363 M C 1.454 177.614 176.300 -0.234 0.000 1.155 363 M CA -0.066 55.023 55.300 -0.352 0.000 1.162 363 M CB -0.052 32.194 32.600 -0.590 0.000 1.330 363 M HN 0.268 nan 8.290 nan 0.000 0.479 364 R N 0.000 120.373 120.500 -0.211 0.000 2.786 364 R HA 0.000 4.341 4.340 0.002 0.000 0.208 364 R CA 0.000 56.017 56.100 -0.139 0.000 0.921 364 R CB 0.000 30.203 30.300 -0.163 0.000 0.687 364 R HN 0.000 nan 8.270 nan 0.000 0.535