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 1ny3_1_A DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDYKV TSQVLGLGIN GKVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDXXX XXXTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETT SHXXXXXXXX XPYYVAPEVL GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFYS XXXXXXXXGM KTRIRMGQYE FPNPEWSEVS DATA SEQUENCE EEVKMLIRNL LKTEPTQRMT ITEFMNHPWI MQSTKVPQTP LHTSRVLKED 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.645 175.800 -0.258 0.000 0.967 46 F CA 0.000 57.882 58.000 -0.196 0.000 1.383 46 F CB 0.000 38.938 39.000 -0.102 0.000 1.145 47 H N 3.889 122.921 119.070 -0.063 0.000 2.800 47 H HA 0.639 5.195 4.556 -0.000 0.000 0.291 47 H C -0.526 174.779 175.328 -0.038 0.000 1.076 47 H CA -0.120 55.924 56.048 -0.006 0.000 1.452 47 H CB 1.624 31.366 29.762 -0.033 0.000 1.461 47 H HN 0.204 nan 8.280 nan 0.000 0.488 48 V N 4.675 124.694 119.914 0.175 0.000 2.808 48 V HA 0.157 4.277 4.120 -0.000 0.000 0.308 48 V C -0.237 175.941 176.094 0.140 0.000 1.099 48 V CA -0.988 61.407 62.300 0.158 0.000 0.920 48 V CB 2.418 34.422 31.823 0.300 0.000 1.014 48 V HN 0.614 nan 8.190 nan 0.000 0.425 49 K N 1.304 121.770 120.400 0.110 0.000 2.210 49 K HA 0.662 4.982 4.320 -0.000 0.000 0.236 49 K C 0.051 176.731 176.600 0.134 0.000 1.016 49 K CA -0.624 55.722 56.287 0.098 0.000 0.913 49 K CB 1.522 34.050 32.500 0.047 0.000 1.141 49 K HN 0.609 nan 8.250 nan 0.000 0.462 50 S N -0.232 115.566 115.700 0.162 0.000 2.592 50 S HA 0.396 4.866 4.470 -0.000 0.000 0.271 50 S C 0.358 175.131 174.600 0.287 0.000 1.326 50 S CA -0.581 57.736 58.200 0.195 0.000 1.024 50 S CB 0.944 64.261 63.200 0.195 0.000 0.921 50 S HN 0.622 nan 8.310 nan 0.000 0.527 51 G N 0.561 109.477 108.800 0.192 0.000 2.537 51 G HA2 0.464 4.424 3.960 -0.000 0.000 0.273 51 G HA3 0.464 4.424 3.960 -0.000 0.000 0.273 51 G C -0.498 174.415 174.900 0.023 0.000 1.189 51 G CA -0.599 44.607 45.100 0.178 0.000 0.881 51 G HN 0.565 nan 8.290 nan 0.000 0.535 52 L N -0.139 120.947 121.223 -0.228 0.000 2.426 52 L HA 0.369 4.709 4.340 -0.000 0.000 0.271 52 L C 0.303 176.856 176.870 -0.527 0.000 1.169 52 L CA 0.148 54.438 54.840 -0.915 0.000 0.836 52 L CB 1.148 42.497 42.059 -1.184 0.000 1.112 52 L HN 0.583 nan 8.230 nan 0.000 0.465 53 Q N 5.181 124.638 119.800 -0.572 0.000 2.292 53 Q HA 0.388 4.728 4.340 -0.000 0.000 0.270 53 Q C -1.417 174.356 176.000 -0.379 0.000 1.024 53 Q CA -0.580 55.005 55.803 -0.364 0.000 0.768 53 Q CB 1.273 29.847 28.738 -0.274 0.000 1.250 53 Q HN 0.758 nan 8.270 nan 0.000 0.447 54 I N 4.867 125.264 120.570 -0.289 0.000 2.278 54 I HA 0.148 4.318 4.170 -0.000 0.000 0.296 54 I C 0.142 176.118 176.117 -0.234 0.000 1.121 54 I CA -0.211 60.931 61.300 -0.262 0.000 1.267 54 I CB 0.222 38.114 38.000 -0.180 0.000 1.447 54 I HN 0.419 nan 8.210 nan 0.000 0.509 55 K N 5.359 125.553 120.400 -0.344 0.000 2.448 55 K HA 0.006 4.326 4.320 -0.000 0.000 0.278 55 K C 0.588 177.133 176.600 -0.093 0.000 1.009 55 K CA -0.092 56.022 56.287 -0.288 0.000 0.995 55 K CB 1.004 33.145 32.500 -0.599 0.000 0.917 55 K HN 0.287 nan 8.250 nan 0.000 0.481 56 K N 1.263 121.653 120.400 -0.016 0.000 2.348 56 K HA 0.009 4.329 4.320 -0.000 0.000 0.194 56 K C 0.296 176.951 176.600 0.093 0.000 1.052 56 K CA 0.313 56.623 56.287 0.039 0.000 1.004 56 K CB -0.007 32.498 32.500 0.008 0.000 0.873 56 K HN 0.661 nan 8.250 nan 0.000 0.523 57 N N 1.071 119.841 118.700 0.118 0.000 2.453 57 N HA 0.045 4.785 4.740 -0.000 0.000 0.253 57 N C -0.303 175.297 175.510 0.151 0.000 1.252 57 N CA 0.028 53.149 53.050 0.119 0.000 0.917 57 N CB 0.754 39.308 38.487 0.111 0.000 1.117 57 N HN -0.060 nan 8.380 nan 0.000 0.442 58 A N 2.236 125.102 122.820 0.077 0.000 2.561 58 A HA -0.015 4.305 4.320 -0.000 0.000 0.251 58 A C 1.544 179.104 177.584 -0.041 0.000 1.062 58 A CA -0.416 51.639 52.037 0.029 0.000 0.761 58 A CB -0.576 18.436 19.000 0.020 0.000 0.986 58 A HN 0.891 nan 8.150 nan 0.000 0.510 59 I N 3.066 123.504 120.570 -0.219 0.000 2.502 59 I HA -0.295 3.875 4.170 -0.000 0.000 0.258 59 I C 1.855 177.871 176.117 -0.169 0.000 1.172 59 I CA 2.010 62.984 61.300 -0.544 0.000 1.430 59 I CB -0.090 37.438 38.000 -0.787 0.000 1.086 59 I HN 0.852 nan 8.210 nan 0.000 0.440 60 I N -1.621 118.906 120.570 -0.072 0.000 2.394 60 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 60 I C 1.689 177.814 176.117 0.014 0.000 1.136 60 I CA 1.198 62.495 61.300 -0.004 0.000 1.425 60 I CB -0.850 37.154 38.000 0.006 0.000 1.079 60 I HN 0.100 nan 8.210 nan 0.000 0.425 61 D N 1.608 122.012 120.400 0.008 0.000 2.144 61 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 61 D C 1.661 177.957 176.300 -0.006 0.000 0.978 61 D CA 1.315 55.322 54.000 0.011 0.000 0.833 61 D CB -0.300 40.514 40.800 0.024 0.000 0.961 61 D HN 0.501 nan 8.370 nan 0.000 0.470 62 D N -1.166 119.234 120.400 -0.001 0.000 2.301 62 D HA 0.009 4.649 4.640 -0.000 0.000 0.206 62 D C 0.305 176.390 176.300 -0.358 0.000 0.979 62 D CA 0.454 54.386 54.000 -0.114 0.000 0.874 62 D CB 0.523 41.335 40.800 0.020 0.000 0.968 62 D HN 0.239 nan 8.370 nan 0.000 0.510 63 Y N -0.104 120.163 120.300 -0.055 0.000 2.659 63 Y HA 0.371 4.921 4.550 -0.000 0.000 0.333 63 Y C 0.005 175.911 175.900 0.010 0.000 1.064 63 Y CA -1.218 56.866 58.100 -0.026 0.000 1.141 63 Y CB 1.458 39.854 38.460 -0.107 0.000 1.316 63 Y HN -0.415 nan 8.280 nan 0.000 0.509 64 K N 0.827 121.383 120.400 0.259 0.000 2.604 64 K HA 0.561 4.881 4.320 -0.000 0.000 0.247 64 K C -2.221 174.508 176.600 0.216 0.000 0.956 64 K CA -0.328 56.080 56.287 0.201 0.000 0.896 64 K CB 0.815 33.437 32.500 0.203 0.000 1.131 64 K HN 0.407 nan 8.250 nan 0.000 0.440 65 V N 4.241 124.233 119.914 0.130 0.000 2.498 65 V HA 0.429 4.549 4.120 -0.000 0.000 0.279 65 V C 0.489 176.643 176.094 0.099 0.000 1.048 65 V CA -0.042 62.306 62.300 0.081 0.000 0.967 65 V CB 1.085 32.923 31.823 0.025 0.000 0.988 65 V HN 0.989 nan 8.190 nan 0.000 0.473 66 T N 1.170 115.781 114.554 0.095 0.000 2.927 66 T HA 0.330 4.680 4.350 -0.000 0.000 0.286 66 T C 0.849 175.586 174.700 0.062 0.000 1.040 66 T CA -0.241 61.923 62.100 0.107 0.000 1.010 66 T CB 1.851 70.824 68.868 0.174 0.000 1.177 66 T HN 0.380 nan 8.240 nan 0.000 0.546 67 S N -0.372 115.366 115.700 0.063 0.000 2.527 67 S HA 0.096 4.566 4.470 -0.000 0.000 0.222 67 S C 0.904 175.527 174.600 0.039 0.000 0.985 67 S CA -0.054 58.172 58.200 0.044 0.000 0.921 67 S CB -0.415 62.810 63.200 0.043 0.000 0.772 67 S HN 0.771 nan 8.310 nan 0.000 0.529 68 Q N 1.782 121.612 119.800 0.050 0.000 2.349 68 Q HA 0.085 4.425 4.340 -0.000 0.000 0.287 68 Q C -1.103 174.909 176.000 0.020 0.000 1.044 68 Q CA 0.342 56.170 55.803 0.041 0.000 0.918 68 Q CB 0.507 29.280 28.738 0.059 0.000 1.242 68 Q HN 0.068 nan 8.270 nan 0.000 0.405 69 V N 7.055 126.979 119.914 0.017 0.000 2.313 69 V HA 0.084 4.204 4.120 -0.000 0.000 0.278 69 V C 0.873 176.971 176.094 0.007 0.000 1.017 69 V CA -0.272 62.033 62.300 0.008 0.000 0.823 69 V CB 1.059 32.888 31.823 0.011 0.000 1.010 69 V HN 0.902 nan 8.190 nan 0.000 0.443 70 L N 3.865 125.087 121.223 -0.001 0.000 2.275 70 L HA 0.266 4.606 4.340 -0.000 0.000 0.215 70 L C 1.183 178.058 176.870 0.008 0.000 1.119 70 L CA 1.442 56.282 54.840 0.001 0.000 0.790 70 L CB -0.184 41.869 42.059 -0.009 0.000 0.919 70 L HN 0.867 nan 8.230 nan 0.000 0.443 71 G N -1.468 107.336 108.800 0.007 0.000 2.321 71 G HA2 0.335 4.295 3.960 -0.000 0.000 0.298 71 G HA3 0.335 4.295 3.960 -0.000 0.000 0.298 71 G C -1.734 173.170 174.900 0.007 0.000 1.385 71 G CA -0.872 44.234 45.100 0.010 0.000 0.856 71 G HN -0.146 nan 8.290 nan 0.000 0.584 72 L N -0.262 120.967 121.223 0.010 0.000 2.303 72 L HA 0.965 5.305 4.340 -0.000 0.000 0.266 72 L C 0.827 177.702 176.870 0.008 0.000 1.011 72 L CA -0.287 54.557 54.840 0.007 0.000 0.818 72 L CB 2.140 44.206 42.059 0.011 0.000 1.326 72 L HN 1.347 nan 8.230 nan 0.000 0.435 73 G N -0.357 108.446 108.800 0.004 0.000 2.340 73 G HA2 0.239 4.199 3.960 -0.000 0.000 0.299 73 G HA3 0.239 4.199 3.960 -0.000 0.000 0.299 73 G C 0.320 175.218 174.900 -0.003 0.000 1.291 73 G CA -0.701 44.401 45.100 0.004 0.000 0.841 73 G HN 0.483 nan 8.290 nan 0.000 0.500 74 I N 0.368 120.934 120.570 -0.008 0.000 2.103 74 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 74 I C 2.218 178.323 176.117 -0.020 0.000 1.036 74 I CA 1.777 63.069 61.300 -0.014 0.000 1.300 74 I CB -0.056 37.918 38.000 -0.044 0.000 1.010 74 I HN 0.419 nan 8.210 nan 0.000 0.406 75 N N 0.505 119.186 118.700 -0.031 0.000 2.467 75 N HA 0.062 4.802 4.740 -0.000 0.000 0.184 75 N C 0.757 176.250 175.510 -0.029 0.000 1.106 75 N CA 1.004 54.035 53.050 -0.032 0.000 0.892 75 N CB 0.768 39.230 38.487 -0.042 0.000 0.969 75 N HN 0.613 nan 8.380 nan 0.000 0.454 76 G N -0.268 108.520 108.800 -0.021 0.000 2.341 76 G HA2 0.018 3.978 3.960 -0.000 0.000 0.196 76 G HA3 0.018 3.978 3.960 -0.000 0.000 0.196 76 G C -0.694 174.195 174.900 -0.019 0.000 1.231 76 G CA -0.214 44.875 45.100 -0.019 0.000 1.155 76 G HN 0.407 nan 8.290 nan 0.000 0.529 77 K N -0.454 119.932 120.400 -0.023 0.000 2.276 77 K HA 0.723 5.043 4.320 -0.000 0.000 0.283 77 K C 0.105 176.686 176.600 -0.032 0.000 1.044 77 K CA 0.156 56.431 56.287 -0.020 0.000 0.944 77 K CB 1.489 33.979 32.500 -0.016 0.000 1.012 77 K HN 1.619 nan 8.250 nan 0.000 0.472 78 V N 5.125 125.025 119.914 -0.023 0.000 2.304 78 V HA 0.258 4.378 4.120 -0.000 0.000 0.269 78 V C 0.123 176.199 176.094 -0.029 0.000 1.036 78 V CA -0.552 61.731 62.300 -0.028 0.000 0.840 78 V CB 0.129 31.944 31.823 -0.013 0.000 1.036 78 V HN 0.753 nan 8.190 nan 0.000 0.466 79 L N 3.953 125.150 121.223 -0.043 0.000 2.436 79 L HA 0.425 4.765 4.340 -0.000 0.000 0.265 79 L C 0.445 177.282 176.870 -0.055 0.000 1.168 79 L CA -0.126 54.690 54.840 -0.041 0.000 0.815 79 L CB 0.594 42.627 42.059 -0.043 0.000 1.109 79 L HN 0.585 nan 8.230 nan 0.000 0.462 80 Q N 3.317 123.081 119.800 -0.060 0.000 2.256 80 Q HA 0.594 4.934 4.340 -0.000 0.000 0.254 80 Q C -0.886 175.012 176.000 -0.169 0.000 0.916 80 Q CA -0.460 55.267 55.803 -0.128 0.000 0.932 80 Q CB 1.315 29.972 28.738 -0.135 0.000 1.207 80 Q HN 0.580 nan 8.270 nan 0.000 0.426 81 I N -0.727 119.699 120.570 -0.240 0.000 3.145 81 I HA 0.653 4.823 4.170 -0.000 0.000 0.313 81 I C -1.429 174.482 176.117 -0.342 0.000 1.122 81 I CA -1.248 59.957 61.300 -0.158 0.000 0.987 81 I CB 1.836 39.826 38.000 -0.017 0.000 1.236 81 I HN 0.457 nan 8.210 nan 0.000 0.453 82 F N 1.489 121.589 119.950 0.250 0.000 2.540 82 F HA 0.408 4.935 4.527 -0.000 0.000 0.317 82 F C 0.132 176.103 175.800 0.285 0.000 1.104 82 F CA -0.640 57.514 58.000 0.257 0.000 0.913 82 F CB 1.678 40.757 39.000 0.131 0.000 1.170 82 F HN 0.508 nan 8.300 nan 0.000 0.450 83 N N 3.766 122.737 118.700 0.450 0.000 2.406 83 N HA 0.098 4.838 4.740 -0.000 0.000 0.251 83 N C 0.709 176.253 175.510 0.056 0.000 1.069 83 N CA 0.065 53.159 53.050 0.073 0.000 0.947 83 N CB 0.854 39.405 38.487 0.107 0.000 1.111 83 N HN 0.700 nan 8.380 nan 0.000 0.497 84 K N 2.370 122.751 120.400 -0.032 0.000 2.001 84 K HA -0.221 4.099 4.320 -0.000 0.000 0.223 84 K C 1.728 178.322 176.600 -0.009 0.000 1.055 84 K CA 1.356 57.638 56.287 -0.008 0.000 0.965 84 K CB -0.123 32.354 32.500 -0.039 0.000 0.730 84 K HN 0.446 nan 8.250 nan 0.000 0.449 85 R N 0.845 121.321 120.500 -0.041 0.000 2.293 85 R HA -0.083 4.257 4.340 -0.000 0.000 0.219 85 R C 0.663 176.968 176.300 0.009 0.000 1.091 85 R CA 1.574 57.662 56.100 -0.020 0.000 1.004 85 R CB -0.044 30.235 30.300 -0.035 0.000 0.865 85 R HN 0.271 nan 8.270 nan 0.000 0.469 86 T N -1.244 113.332 114.554 0.037 0.000 2.969 86 T HA 0.035 4.385 4.350 -0.000 0.000 0.258 86 T C -0.040 174.718 174.700 0.097 0.000 0.962 86 T CA 0.053 62.196 62.100 0.071 0.000 0.903 86 T CB 0.486 69.419 68.868 0.108 0.000 1.177 86 T HN 0.112 nan 8.240 nan 0.000 0.511 87 Q N 1.360 121.234 119.800 0.123 0.000 2.494 87 Q HA -0.140 4.200 4.340 -0.000 0.000 0.266 87 Q C -0.579 175.570 176.000 0.249 0.000 1.053 87 Q CA 0.655 56.553 55.803 0.157 0.000 1.029 87 Q CB -1.251 27.520 28.738 0.056 0.000 1.423 87 Q HN 0.424 nan 8.270 nan 0.000 0.516 88 E N -0.179 120.182 120.200 0.268 0.000 2.283 88 E HA 0.545 4.895 4.350 -0.000 0.000 0.271 88 E C 0.322 176.985 176.600 0.105 0.000 1.031 88 E CA 0.308 56.792 56.400 0.140 0.000 0.868 88 E CB 0.692 30.377 29.700 -0.025 0.000 1.094 88 E HN 0.300 nan 8.360 nan 0.000 0.401 89 K N 1.855 122.168 120.400 -0.144 0.000 2.185 89 K HA 0.535 4.855 4.320 -0.000 0.000 0.271 89 K C -0.626 175.639 176.600 -0.559 0.000 1.013 89 K CA -0.038 56.001 56.287 -0.413 0.000 0.943 89 K CB 0.306 32.610 32.500 -0.326 0.000 0.998 89 K HN 0.400 nan 8.250 nan 0.000 0.468 90 F N -0.671 119.143 119.950 -0.226 0.000 2.645 90 F HA 0.577 5.104 4.527 -0.000 0.000 0.310 90 F C 0.287 175.991 175.800 -0.159 0.000 1.102 90 F CA -0.973 56.956 58.000 -0.120 0.000 0.952 90 F CB 2.466 41.442 39.000 -0.040 0.000 1.326 90 F HN 0.653 nan 8.300 nan 0.000 0.456 91 A N 1.962 124.848 122.820 0.110 0.000 2.310 91 A HA 0.739 5.059 4.320 -0.000 0.000 0.299 91 A C -1.613 175.956 177.584 -0.025 0.000 1.147 91 A CA -0.437 51.609 52.037 0.015 0.000 0.818 91 A CB 1.027 20.042 19.000 0.026 0.000 1.096 91 A HN 0.666 nan 8.150 nan 0.000 0.495 92 L N 1.767 122.951 121.223 -0.065 0.000 2.349 92 L HA 0.605 4.945 4.340 -0.000 0.000 0.278 92 L C -0.370 176.450 176.870 -0.083 0.000 0.996 92 L CA -0.197 54.579 54.840 -0.107 0.000 0.825 92 L CB 1.454 43.426 42.059 -0.144 0.000 1.243 92 L HN 0.678 nan 8.230 nan 0.000 0.412 93 K N 5.455 125.809 120.400 -0.077 0.000 2.244 93 K HA 0.655 4.975 4.320 -0.000 0.000 0.260 93 K C -1.354 175.197 176.600 -0.083 0.000 0.951 93 K CA -0.603 55.647 56.287 -0.062 0.000 0.826 93 K CB 1.324 33.809 32.500 -0.026 0.000 1.108 93 K HN 0.733 nan 8.250 nan 0.000 0.433 94 M N 5.716 125.259 119.600 -0.096 0.000 2.114 94 M HA 0.387 4.867 4.480 -0.000 0.000 0.332 94 M C -0.872 175.378 176.300 -0.085 0.000 1.014 94 M CA -0.630 54.599 55.300 -0.119 0.000 0.956 94 M CB 1.228 33.710 32.600 -0.196 0.000 1.551 94 M HN 0.267 nan 8.290 nan 0.000 0.427 95 L N 1.968 123.153 121.223 -0.063 0.000 2.330 95 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 95 L C 0.530 177.383 176.870 -0.029 0.000 1.013 95 L CA -0.925 53.890 54.840 -0.041 0.000 0.816 95 L CB 1.709 43.750 42.059 -0.031 0.000 1.287 95 L HN 0.793 nan 8.230 nan 0.000 0.435 96 Q N 0.853 120.644 119.800 -0.014 0.000 2.313 96 Q HA 0.106 4.446 4.340 -0.000 0.000 0.266 96 Q C -0.438 175.562 176.000 0.000 0.000 0.989 96 Q CA -0.442 55.362 55.803 0.002 0.000 0.890 96 Q CB 0.521 29.265 28.738 0.010 0.000 1.200 96 Q HN 0.572 nan 8.270 nan 0.000 0.396 97 D N 0.740 121.144 120.400 0.006 0.000 2.371 97 D HA 0.408 5.048 4.640 -0.000 0.000 0.256 97 D C -0.246 176.055 176.300 0.002 0.000 1.193 97 D CA 0.400 54.401 54.000 0.001 0.000 0.881 97 D CB -0.089 40.713 40.800 0.003 0.000 1.143 97 D HN 0.981 nan 8.370 nan 0.000 0.473 98 C N 2.498 121.798 119.300 -0.001 0.000 3.302 98 C HA 0.412 4.872 4.460 -0.000 0.000 0.347 98 C C -1.898 173.093 174.990 0.001 0.000 1.218 98 C CA -1.351 57.668 59.018 0.002 0.000 1.234 98 C CB 1.042 28.785 27.740 0.006 0.000 1.551 98 C HN 0.339 nan 8.230 nan 0.000 0.501 99 P HA -0.149 nan 4.420 nan 0.000 0.219 99 P C 1.939 179.245 177.300 0.009 0.000 1.158 99 P CA 3.931 67.033 63.100 0.005 0.000 0.895 99 P CB 0.013 31.717 31.700 0.007 0.000 0.792 100 K N -0.503 119.904 120.400 0.013 0.000 2.057 100 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 100 K C 2.229 178.839 176.600 0.016 0.000 1.049 100 K CA 1.952 58.250 56.287 0.019 0.000 0.931 100 K CB -1.764 30.749 32.500 0.022 0.000 0.714 100 K HN 0.227 nan 8.250 nan 0.000 0.440 101 A N 1.529 124.353 122.820 0.007 0.000 1.858 101 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 101 A C 2.377 179.961 177.584 -0.000 0.000 1.190 101 A CA 1.566 53.604 52.037 0.001 0.000 0.617 101 A CB -0.365 18.631 19.000 -0.007 0.000 0.827 101 A HN 0.536 nan 8.150 nan 0.000 0.443 102 R N -0.703 119.793 120.500 -0.007 0.000 2.200 102 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 102 R C 2.356 178.655 176.300 -0.002 0.000 1.127 102 R CA 1.426 57.516 56.100 -0.016 0.000 0.989 102 R CB -0.405 29.881 30.300 -0.023 0.000 0.869 102 R HN 0.665 nan 8.270 nan 0.000 0.459 103 R N 1.355 121.864 120.500 0.014 0.000 2.062 103 R HA -0.129 4.211 4.340 -0.000 0.000 0.229 103 R C 2.107 178.437 176.300 0.050 0.000 1.128 103 R CA 1.516 57.635 56.100 0.031 0.000 0.960 103 R CB -0.114 30.208 30.300 0.036 0.000 0.855 103 R HN 0.228 nan 8.270 nan 0.000 0.432 104 E N 0.124 120.356 120.200 0.052 0.000 2.021 104 E HA -0.215 4.135 4.350 -0.000 0.000 0.200 104 E C 1.903 178.540 176.600 0.063 0.000 1.015 104 E CA 2.275 58.722 56.400 0.079 0.000 0.824 104 E CB -0.102 29.634 29.700 0.060 0.000 0.762 104 E HN 0.217 nan 8.360 nan 0.000 0.454 105 V N 0.923 120.856 119.914 0.032 0.000 2.277 105 V HA -0.323 3.797 4.120 -0.000 0.000 0.253 105 V C 2.393 178.508 176.094 0.036 0.000 1.067 105 V CA 2.468 64.772 62.300 0.008 0.000 1.047 105 V CB -0.739 31.065 31.823 -0.033 0.000 0.649 105 V HN 0.337 nan 8.190 nan 0.000 0.447 106 E N -0.130 120.094 120.200 0.041 0.000 2.038 106 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 106 E C 2.141 178.822 176.600 0.135 0.000 1.000 106 E CA 1.439 57.896 56.400 0.094 0.000 0.803 106 E CB -0.338 29.398 29.700 0.060 0.000 0.750 106 E HN 0.521 nan 8.360 nan 0.000 0.448 107 L N -0.297 120.983 121.223 0.095 0.000 2.013 107 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 107 L C 2.592 179.453 176.870 -0.016 0.000 1.073 107 L CA 2.035 56.938 54.840 0.104 0.000 0.753 107 L CB -0.629 41.539 42.059 0.182 0.000 0.890 107 L HN 0.407 nan 8.230 nan 0.000 0.432 108 H N -1.091 117.724 119.070 -0.426 0.000 2.357 108 H HA -0.263 4.293 4.556 -0.000 0.000 0.301 108 H C 2.220 177.332 175.328 -0.361 0.000 1.082 108 H CA 1.458 56.951 56.048 -0.925 0.000 1.342 108 H CB -0.070 29.065 29.762 -1.045 0.000 1.389 108 H HN 0.500 nan 8.280 nan 0.000 0.511 109 W N 2.152 123.316 121.300 -0.226 0.000 2.374 109 W HA -0.146 4.514 4.660 -0.000 0.000 0.288 109 W C 1.782 178.247 176.519 -0.090 0.000 1.218 109 W CA 0.861 58.086 57.345 -0.200 0.000 1.245 109 W CB -0.280 29.082 29.460 -0.164 0.000 1.126 109 W HN 0.156 nan 8.180 nan 0.000 0.545 110 R N 0.506 120.993 120.500 -0.022 0.000 2.307 110 R HA 0.016 4.356 4.340 -0.000 0.000 0.199 110 R C 1.843 178.128 176.300 -0.025 0.000 1.000 110 R CA 1.062 57.134 56.100 -0.047 0.000 1.023 110 R CB -0.174 30.198 30.300 0.119 0.000 0.908 110 R HN 0.096 nan 8.270 nan 0.000 0.473 111 A N -1.312 121.480 122.820 -0.046 0.000 2.469 111 A HA 0.179 4.499 4.320 -0.000 0.000 0.245 111 A C 1.320 178.810 177.584 -0.157 0.000 1.221 111 A CA -0.198 51.858 52.037 0.032 0.000 0.946 111 A CB 0.494 19.612 19.000 0.196 0.000 1.049 111 A HN 0.167 nan 8.150 nan 0.000 0.529 112 S N 0.704 116.255 115.700 -0.249 0.000 2.515 112 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 112 S C 1.558 175.964 174.600 -0.323 0.000 0.987 112 S CA 0.645 58.682 58.200 -0.271 0.000 0.936 112 S CB -0.132 62.827 63.200 -0.402 0.000 0.766 112 S HN 0.583 nan 8.310 nan 0.000 0.528 113 Q N 0.154 119.735 119.800 -0.365 0.000 2.515 113 Q HA 0.062 4.402 4.340 -0.000 0.000 0.212 113 Q C 0.759 176.529 176.000 -0.383 0.000 0.970 113 Q CA 0.185 55.803 55.803 -0.308 0.000 0.941 113 Q CB -0.772 27.849 28.738 -0.195 0.000 0.998 113 Q HN 0.539 nan 8.270 nan 0.000 0.518 114 C N 1.920 120.886 119.300 -0.557 0.000 2.265 114 C HA 0.325 4.785 4.460 -0.000 0.000 0.332 114 C C -1.223 173.585 174.990 -0.303 0.000 1.248 114 C CA -2.003 56.651 59.018 -0.607 0.000 1.727 114 C CB 0.443 27.594 27.740 -0.981 0.000 2.348 114 C HN 0.172 nan 8.230 nan 0.000 0.519 115 P HA -0.221 nan 4.420 nan 0.000 0.222 115 P C 0.899 177.988 177.300 -0.351 0.000 1.157 115 P CA 1.916 64.835 63.100 -0.302 0.000 0.905 115 P CB -0.132 31.351 31.700 -0.362 0.000 0.792 116 H N -2.064 116.967 119.070 -0.065 0.000 2.536 116 H HA 0.248 4.804 4.556 -0.000 0.000 0.276 116 H C 0.798 176.111 175.328 -0.025 0.000 1.019 116 H CA 0.170 56.194 56.048 -0.039 0.000 1.159 116 H CB -0.274 29.470 29.762 -0.030 0.000 1.373 116 H HN 0.233 nan 8.280 nan 0.000 0.584 117 I N 0.822 121.416 120.570 0.039 0.000 2.441 117 I HA 0.068 4.238 4.170 -0.000 0.000 0.295 117 I C 0.285 176.461 176.117 0.097 0.000 0.994 117 I CA -0.847 60.510 61.300 0.094 0.000 1.144 117 I CB 2.900 40.956 38.000 0.094 0.000 1.314 117 I HN -0.198 nan 8.210 nan 0.000 0.445 118 V N 6.461 126.477 119.914 0.169 0.000 2.617 118 V HA 0.240 4.360 4.120 -0.000 0.000 0.304 118 V C 0.740 176.950 176.094 0.195 0.000 1.040 118 V CA 0.027 62.429 62.300 0.171 0.000 1.149 118 V CB 0.796 32.741 31.823 0.204 0.000 0.914 118 V HN 0.904 nan 8.190 nan 0.000 0.487 119 R N 6.437 126.974 120.500 0.060 0.000 2.357 119 R HA 0.618 4.958 4.340 -0.000 0.000 0.296 119 R C -0.272 175.984 176.300 -0.072 0.000 1.052 119 R CA -0.421 55.656 56.100 -0.039 0.000 0.988 119 R CB 0.471 30.744 30.300 -0.045 0.000 1.025 119 R HN 0.837 nan 8.270 nan 0.000 0.469 120 I N 3.619 124.080 120.570 -0.182 0.000 2.301 120 I HA 0.094 4.264 4.170 -0.000 0.000 0.292 120 I C 1.025 177.201 176.117 0.099 0.000 1.046 120 I CA -0.332 60.909 61.300 -0.098 0.000 1.282 120 I CB 1.792 39.725 38.000 -0.111 0.000 1.409 120 I HN 0.531 nan 8.210 nan 0.000 0.484 121 V N 5.102 125.050 119.914 0.056 0.000 2.323 121 V HA -0.113 4.007 4.120 -0.000 0.000 0.244 121 V C 0.179 176.326 176.094 0.088 0.000 1.041 121 V CA 1.490 63.832 62.300 0.069 0.000 1.025 121 V CB -0.746 31.017 31.823 -0.100 0.000 0.656 121 V HN 0.972 nan 8.190 nan 0.000 0.451 122 D N -2.989 117.395 120.400 -0.027 0.000 2.694 122 D HA 0.419 5.059 4.640 -0.000 0.000 0.260 122 D C -1.302 174.878 176.300 -0.201 0.000 1.250 122 D CA -0.453 53.462 54.000 -0.142 0.000 0.763 122 D CB 1.850 42.544 40.800 -0.177 0.000 1.311 122 D HN -0.103 nan 8.370 nan 0.000 0.420 123 V N 0.214 119.911 119.914 -0.363 0.000 2.680 123 V HA 0.617 4.737 4.120 -0.000 0.000 0.309 123 V C -1.172 174.672 176.094 -0.416 0.000 1.052 123 V CA -0.633 61.508 62.300 -0.265 0.000 0.908 123 V CB 1.385 33.056 31.823 -0.253 0.000 1.001 123 V HN 0.568 nan 8.190 nan 0.000 0.431 124 Y N 1.028 121.246 120.300 -0.136 0.000 2.485 124 Y HA 0.560 5.110 4.550 -0.000 0.000 0.345 124 Y C 0.316 176.168 175.900 -0.081 0.000 0.998 124 Y CA -0.910 57.131 58.100 -0.098 0.000 1.059 124 Y CB 1.855 40.268 38.460 -0.079 0.000 1.234 124 Y HN 0.552 nan 8.280 nan 0.000 0.461 125 E N 3.105 123.353 120.200 0.081 0.000 2.489 125 E HA 0.284 4.634 4.350 -0.000 0.000 0.232 125 E C -1.366 175.274 176.600 0.067 0.000 0.990 125 E CA -0.117 56.307 56.400 0.040 0.000 0.768 125 E CB 0.110 29.806 29.700 -0.006 0.000 1.270 125 E HN 0.902 nan 8.360 nan 0.000 0.423 126 N N 1.938 120.687 118.700 0.080 0.000 2.530 126 N HA 0.376 5.116 4.740 -0.000 0.000 0.283 126 N C -0.952 174.605 175.510 0.079 0.000 1.238 126 N CA -0.854 52.243 53.050 0.079 0.000 0.971 126 N CB 1.134 39.668 38.487 0.078 0.000 1.195 126 N HN 0.174 nan 8.380 nan 0.000 0.583 127 L N 1.935 123.204 121.223 0.077 0.000 2.264 127 L HA 0.300 4.640 4.340 -0.000 0.000 0.287 127 L C -1.512 175.420 176.870 0.103 0.000 1.039 127 L CA -0.307 54.575 54.840 0.070 0.000 0.829 127 L CB -0.155 41.923 42.059 0.031 0.000 1.211 127 L HN 0.465 nan 8.230 nan 0.000 0.427 128 Y N 4.931 125.228 120.300 -0.005 0.000 2.345 128 Y HA 0.552 5.102 4.550 -0.000 0.000 0.331 128 Y C 0.649 176.546 175.900 -0.005 0.000 0.959 128 Y CA -0.447 57.649 58.100 -0.007 0.000 1.204 128 Y CB 1.211 39.665 38.460 -0.011 0.000 1.135 128 Y HN 0.756 nan 8.280 nan 0.000 0.477 129 A N 4.107 126.663 122.820 -0.440 0.000 2.800 129 A HA -0.024 4.296 4.320 -0.000 0.000 0.292 129 A C 1.631 179.154 177.584 -0.102 0.000 1.474 129 A CA 1.255 53.119 52.037 -0.289 0.000 0.744 129 A CB -2.118 16.733 19.000 -0.248 0.000 1.044 129 A HN 2.322 nan 8.150 nan 0.000 0.489 130 G N -2.577 106.177 108.800 -0.077 0.000 2.238 130 G HA2 0.127 4.087 3.960 -0.000 0.000 0.270 130 G HA3 0.127 4.087 3.960 -0.000 0.000 0.270 130 G C 0.665 175.563 174.900 -0.002 0.000 0.977 130 G CA 2.034 47.115 45.100 -0.032 0.000 0.639 130 G HN 2.634 nan 8.290 nan 0.000 0.544 131 R N 0.465 120.975 120.500 0.017 0.000 2.265 131 R HA 0.762 5.102 4.340 -0.000 0.000 0.319 131 R C 0.348 176.691 176.300 0.071 0.000 1.006 131 R CA 0.169 56.300 56.100 0.051 0.000 0.880 131 R CB 0.523 30.872 30.300 0.081 0.000 1.077 131 R HN 0.622 nan 8.270 nan 0.000 0.454 132 K N 2.291 122.721 120.400 0.049 0.000 2.363 132 K HA 0.253 4.573 4.320 -0.000 0.000 0.289 132 K C -0.859 175.770 176.600 0.048 0.000 1.063 132 K CA -0.235 56.079 56.287 0.045 0.000 0.967 132 K CB 0.016 32.531 32.500 0.025 0.000 0.987 132 K HN 0.728 nan 8.250 nan 0.000 0.473 133 C N 3.600 122.936 119.300 0.060 0.000 2.505 133 C HA 0.544 5.004 4.460 -0.000 0.000 0.358 133 C C -0.752 174.246 174.990 0.013 0.000 1.226 133 C CA -1.036 58.002 59.018 0.034 0.000 1.900 133 C CB 0.841 28.600 27.740 0.031 0.000 2.306 133 C HN 0.739 nan 8.230 nan 0.000 0.512 134 L N 1.821 123.038 121.223 -0.011 0.000 2.345 134 L HA 0.559 4.899 4.340 -0.000 0.000 0.274 134 L C -0.846 176.007 176.870 -0.028 0.000 0.999 134 L CA 0.140 54.971 54.840 -0.016 0.000 0.849 134 L CB 0.598 42.642 42.059 -0.025 0.000 1.220 134 L HN 0.527 nan 8.230 nan 0.000 0.422 135 L N 5.693 126.913 121.223 -0.004 0.000 2.276 135 L HA 0.494 4.834 4.340 -0.000 0.000 0.286 135 L C -0.604 176.266 176.870 -0.001 0.000 1.061 135 L CA -0.314 54.510 54.840 -0.027 0.000 0.807 135 L CB 1.152 43.183 42.059 -0.046 0.000 1.177 135 L HN 0.450 nan 8.230 nan 0.000 0.429 136 I N 3.917 124.457 120.570 -0.051 0.000 2.355 136 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 136 I C -0.248 175.810 176.117 -0.098 0.000 0.999 136 I CA -0.458 60.804 61.300 -0.063 0.000 1.163 136 I CB 1.812 39.777 38.000 -0.059 0.000 1.316 136 I HN 0.178 nan 8.210 nan 0.000 0.454 137 V N 7.279 127.116 119.914 -0.129 0.000 2.465 137 V HA 0.463 4.583 4.120 -0.000 0.000 0.279 137 V C 0.226 176.258 176.094 -0.104 0.000 1.045 137 V CA -0.306 61.871 62.300 -0.205 0.000 0.938 137 V CB 1.279 32.845 31.823 -0.429 0.000 0.986 137 V HN 0.648 nan 8.190 nan 0.000 0.467 138 M N 3.594 123.191 119.600 -0.004 0.000 2.465 138 M HA 0.422 4.902 4.480 -0.000 0.000 0.316 138 M C 0.067 176.532 176.300 0.276 0.000 1.121 138 M CA -0.595 54.756 55.300 0.085 0.000 0.934 138 M CB 2.226 34.867 32.600 0.068 0.000 1.692 138 M HN 0.844 nan 8.290 nan 0.000 0.444 139 E N 1.026 121.386 120.200 0.267 0.000 2.481 139 E HA -0.040 4.310 4.350 -0.000 0.000 0.263 139 E C -0.842 175.817 176.600 0.098 0.000 0.992 139 E CA -0.200 56.335 56.400 0.225 0.000 0.938 139 E CB 0.803 30.576 29.700 0.122 0.000 0.933 139 E HN 0.697 nan 8.360 nan 0.000 0.453 140 C N 7.002 126.292 119.300 -0.017 0.000 2.227 140 C HA 0.329 4.789 4.460 -0.000 0.000 0.333 140 C C 0.070 175.043 174.990 -0.027 0.000 1.145 140 C CA -0.681 58.313 59.018 -0.039 0.000 1.643 140 C CB -1.786 25.880 27.740 -0.123 0.000 2.185 140 C HN 0.658 nan 8.230 nan 0.000 0.497 141 L N 6.928 128.156 121.223 0.009 0.000 2.319 141 L HA 0.344 4.684 4.340 -0.000 0.000 0.280 141 L C 0.770 177.656 176.870 0.027 0.000 1.099 141 L CA 0.176 55.030 54.840 0.024 0.000 0.828 141 L CB 0.796 42.877 42.059 0.035 0.000 1.150 141 L HN 0.661 nan 8.230 nan 0.000 0.442 142 D N 2.245 122.668 120.400 0.037 0.000 2.470 142 D HA 0.018 4.658 4.640 -0.000 0.000 0.238 142 D C 1.969 178.310 176.300 0.068 0.000 1.054 142 D CA 0.756 54.780 54.000 0.040 0.000 0.896 142 D CB 0.476 41.289 40.800 0.021 0.000 1.118 142 D HN 0.761 nan 8.370 nan 0.000 0.497 143 G N 1.002 109.864 108.800 0.103 0.000 2.657 143 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.224 143 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.224 143 G C 0.994 175.991 174.900 0.162 0.000 1.086 143 G CA 1.412 46.594 45.100 0.137 0.000 0.730 143 G HN 0.631 nan 8.290 nan 0.000 0.602 144 G N -1.251 107.637 108.800 0.147 0.000 2.663 144 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 144 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 144 G C -0.411 174.571 174.900 0.136 0.000 1.288 144 G CA -0.266 44.907 45.100 0.122 0.000 0.836 144 G HN 0.495 nan 8.290 nan 0.000 0.584 145 E N -0.291 119.955 120.200 0.077 0.000 2.415 145 E HA 0.195 4.545 4.350 -0.000 0.000 0.262 145 E C 1.664 178.288 176.600 0.040 0.000 1.038 145 E CA -0.157 56.251 56.400 0.013 0.000 0.921 145 E CB 0.867 30.565 29.700 -0.002 0.000 0.950 145 E HN 0.615 nan 8.360 nan 0.000 0.438 146 L N 3.275 124.421 121.223 -0.127 0.000 1.991 146 L HA -0.284 4.056 4.340 -0.000 0.000 0.221 146 L C 1.693 178.647 176.870 0.140 0.000 1.079 146 L CA 1.933 56.703 54.840 -0.117 0.000 0.778 146 L CB -0.568 41.245 42.059 -0.410 0.000 0.893 146 L HN 0.701 nan 8.230 nan 0.000 0.437 147 F N -1.335 118.667 119.950 0.086 0.000 2.186 147 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 147 F C 2.408 178.260 175.800 0.087 0.000 1.090 147 F CA 0.490 58.540 58.000 0.084 0.000 1.307 147 F CB -0.419 38.623 39.000 0.069 0.000 1.019 147 F HN 0.122 nan 8.300 nan 0.000 0.489 148 S N 0.601 116.459 115.700 0.263 0.000 2.398 148 S HA -0.219 4.251 4.470 -0.000 0.000 0.220 148 S C 2.029 176.719 174.600 0.151 0.000 1.038 148 S CA 0.998 59.303 58.200 0.174 0.000 1.080 148 S CB -0.451 62.829 63.200 0.133 0.000 1.039 148 S HN 0.230 nan 8.310 nan 0.000 0.419 149 R N 0.600 121.195 120.500 0.159 0.000 2.165 149 R HA -0.149 4.191 4.340 -0.000 0.000 0.254 149 R C 2.098 178.443 176.300 0.075 0.000 1.153 149 R CA 1.260 57.412 56.100 0.087 0.000 0.971 149 R CB -1.348 28.983 30.300 0.052 0.000 0.878 149 R HN 0.366 nan 8.270 nan 0.000 0.449 150 I N 1.495 122.157 120.570 0.153 0.000 2.099 150 I HA -0.323 3.847 4.170 -0.000 0.000 0.239 150 I C 2.828 178.988 176.117 0.072 0.000 1.066 150 I CA 1.790 63.163 61.300 0.122 0.000 1.324 150 I CB -0.966 37.148 38.000 0.190 0.000 1.037 150 I HN 0.318 nan 8.210 nan 0.000 0.401 151 Q N 0.284 120.134 119.800 0.084 0.000 2.096 151 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 151 Q C 0.295 176.316 176.000 0.036 0.000 0.982 151 Q CA 1.296 57.129 55.803 0.051 0.000 0.850 151 Q CB -0.495 28.279 28.738 0.060 0.000 0.901 151 Q HN 0.434 nan 8.270 nan 0.000 0.422 160 E N 1.512 121.706 120.200 -0.010 0.000 2.147 160 E HA -0.306 4.044 4.350 -0.000 0.000 0.199 160 E C 2.012 178.571 176.600 -0.068 0.000 1.005 160 E CA 1.766 58.195 56.400 0.048 0.000 0.810 160 E CB -0.010 29.760 29.700 0.117 0.000 0.736 160 E HN 0.628 nan 8.360 nan 0.000 0.460 161 R N 0.388 120.817 120.500 -0.120 0.000 2.105 161 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 161 R C 1.974 178.149 176.300 -0.208 0.000 1.135 161 R CA 1.930 57.903 56.100 -0.212 0.000 0.967 161 R CB -0.026 30.190 30.300 -0.140 0.000 0.861 161 R HN 0.252 nan 8.270 nan 0.000 0.442 162 E N -0.171 119.957 120.200 -0.119 0.000 2.046 162 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 162 E C 2.002 178.558 176.600 -0.073 0.000 0.982 162 E CA 1.040 57.392 56.400 -0.080 0.000 0.800 162 E CB -0.109 29.569 29.700 -0.037 0.000 0.756 162 E HN 0.466 nan 8.360 nan 0.000 0.449 163 A N 0.968 123.761 122.820 -0.046 0.000 1.908 163 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 163 A C 2.248 179.801 177.584 -0.052 0.000 1.181 163 A CA 1.997 54.054 52.037 0.034 0.000 0.627 163 A CB -0.806 18.276 19.000 0.137 0.000 0.818 163 A HN 0.253 nan 8.150 nan 0.000 0.445 164 S N -0.268 115.180 115.700 -0.420 0.000 2.351 164 S HA -0.244 4.226 4.470 -0.000 0.000 0.220 164 S C 1.883 176.265 174.600 -0.365 0.000 1.035 164 S CA 1.790 59.464 58.200 -0.877 0.000 1.031 164 S CB -0.522 61.852 63.200 -1.376 0.000 0.928 164 S HN 0.661 nan 8.310 nan 0.000 0.433 165 E N 0.543 120.578 120.200 -0.276 0.000 2.130 165 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 165 E C 2.116 178.670 176.600 -0.077 0.000 0.998 165 E CA 1.619 57.929 56.400 -0.150 0.000 0.806 165 E CB -0.366 29.270 29.700 -0.107 0.000 0.738 165 E HN 0.588 nan 8.360 nan 0.000 0.459 166 I N 0.502 121.052 120.570 -0.034 0.000 2.142 166 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 166 I C 2.416 178.538 176.117 0.007 0.000 1.078 166 I CA 0.796 62.103 61.300 0.011 0.000 1.343 166 I CB -0.220 37.823 38.000 0.072 0.000 1.046 166 I HN 0.179 nan 8.210 nan 0.000 0.405 167 M N 0.489 120.131 119.600 0.071 0.000 2.144 167 M HA -0.255 4.225 4.480 -0.000 0.000 0.260 167 M C 2.232 178.640 176.300 0.179 0.000 1.067 167 M CA 1.679 57.092 55.300 0.188 0.000 1.095 167 M CB -1.221 31.611 32.600 0.386 0.000 1.365 167 M HN 0.182 nan 8.290 nan 0.000 0.406 168 K N 0.266 120.690 120.400 0.040 0.000 2.063 168 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 168 K C 2.115 178.680 176.600 -0.057 0.000 1.048 168 K CA 2.003 58.286 56.287 -0.007 0.000 0.928 168 K CB 0.021 32.468 32.500 -0.088 0.000 0.713 168 K HN 0.419 nan 8.250 nan 0.000 0.442 169 S N 0.566 116.151 115.700 -0.192 0.000 2.387 169 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 169 S C 2.040 176.404 174.600 -0.395 0.000 1.026 169 S CA 0.960 58.828 58.200 -0.553 0.000 0.972 169 S CB -0.522 62.174 63.200 -0.840 0.000 0.814 169 S HN 0.321 nan 8.310 nan 0.000 0.477 170 I N 2.391 122.849 120.570 -0.188 0.000 2.286 170 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 170 I C 2.906 178.984 176.117 -0.064 0.000 1.115 170 I CA 1.206 62.431 61.300 -0.125 0.000 1.392 170 I CB -1.251 36.692 38.000 -0.096 0.000 1.065 170 I HN 0.498 nan 8.210 nan 0.000 0.418 171 G N 0.887 109.723 108.800 0.060 0.000 2.459 171 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 171 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 171 G C 1.468 176.421 174.900 0.089 0.000 1.183 171 G CA 0.719 45.929 45.100 0.182 0.000 0.776 171 G HN 0.456 nan 8.290 nan 0.000 0.552 172 E N 0.832 121.067 120.200 0.057 0.000 2.085 172 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 172 E C 2.927 179.589 176.600 0.104 0.000 0.994 172 E CA 0.821 57.275 56.400 0.091 0.000 0.801 172 E CB -0.296 29.472 29.700 0.113 0.000 0.743 172 E HN 0.422 nan 8.360 nan 0.000 0.453 173 A N 1.564 124.415 122.820 0.052 0.000 1.940 173 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 173 A C 2.169 179.778 177.584 0.041 0.000 1.176 173 A CA 1.213 53.292 52.037 0.070 0.000 0.631 173 A CB -0.370 18.645 19.000 0.026 0.000 0.814 173 A HN 0.118 nan 8.150 nan 0.000 0.446 174 I N -0.379 120.156 120.570 -0.057 0.000 2.333 174 I HA -0.193 3.977 4.170 -0.000 0.000 0.246 174 I C 2.628 178.585 176.117 -0.266 0.000 1.106 174 I CA 1.689 62.849 61.300 -0.235 0.000 1.411 174 I CB -1.539 36.272 38.000 -0.316 0.000 1.082 174 I HN 0.625 nan 8.210 nan 0.000 0.420 175 Q N 0.631 120.393 119.800 -0.064 0.000 2.077 175 Q HA -0.292 4.048 4.340 -0.000 0.000 0.206 175 Q C 2.472 178.516 176.000 0.074 0.000 0.989 175 Q CA 2.122 57.940 55.803 0.024 0.000 0.853 175 Q CB -0.489 28.308 28.738 0.098 0.000 0.907 175 Q HN 0.505 nan 8.270 nan 0.000 0.418 176 Y N 0.631 120.939 120.300 0.013 0.000 2.089 176 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 176 Y C 1.966 177.903 175.900 0.060 0.000 1.139 176 Y CA 1.913 60.038 58.100 0.042 0.000 1.123 176 Y CB -0.252 38.238 38.460 0.049 0.000 0.980 176 Y HN 0.127 nan 8.280 nan 0.000 0.493 177 L N -0.470 120.956 121.223 0.338 0.000 2.010 177 L HA -0.403 3.937 4.340 -0.000 0.000 0.219 177 L C 2.465 179.463 176.870 0.214 0.000 1.077 177 L CA 2.234 57.239 54.840 0.275 0.000 0.773 177 L CB -1.007 41.175 42.059 0.203 0.000 0.892 177 L HN 0.461 nan 8.230 nan 0.000 0.436 178 H N -1.087 118.026 119.070 0.071 0.000 2.353 178 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 178 H C 2.456 177.773 175.328 -0.018 0.000 1.090 178 H CA 1.145 57.211 56.048 0.030 0.000 1.327 178 H CB 0.025 29.809 29.762 0.036 0.000 1.383 178 H HN 0.441 nan 8.280 nan 0.000 0.508 179 S N 1.246 116.980 115.700 0.057 0.000 2.537 179 S HA -0.089 4.380 4.470 -0.000 0.000 0.240 179 S C 1.484 176.011 174.600 -0.122 0.000 0.981 179 S CA 0.983 59.146 58.200 -0.063 0.000 0.948 179 S CB -0.729 62.375 63.200 -0.160 0.000 0.759 179 S HN 0.602 nan 8.310 nan 0.000 0.531 180 I N -2.963 117.553 120.570 -0.089 0.000 3.817 180 I HA 0.479 4.649 4.170 -0.000 0.000 0.325 180 I C -0.417 175.709 176.117 0.016 0.000 1.550 180 I CA -0.826 60.433 61.300 -0.068 0.000 1.100 180 I CB -0.987 36.955 38.000 -0.097 0.000 1.216 180 I HN 0.054 nan 8.210 nan 0.000 0.481 181 N N 1.835 120.555 118.700 0.033 0.000 2.756 181 N HA -0.124 4.616 4.740 -0.000 0.000 0.248 181 N C -0.827 174.726 175.510 0.071 0.000 1.062 181 N CA 0.586 53.658 53.050 0.037 0.000 0.696 181 N CB -1.000 37.494 38.487 0.011 0.000 0.946 181 N HN 0.548 nan 8.380 nan 0.000 0.548 182 I N -0.282 120.368 120.570 0.133 0.000 2.582 182 I HA 0.672 4.842 4.170 -0.000 0.000 0.292 182 I C -0.173 176.071 176.117 0.212 0.000 1.066 182 I CA -1.048 60.347 61.300 0.159 0.000 1.053 182 I CB 2.057 40.182 38.000 0.208 0.000 1.241 182 I HN 0.085 nan 8.210 nan 0.000 0.421 183 A N 3.429 126.335 122.820 0.142 0.000 2.287 183 A HA 0.379 4.699 4.320 -0.000 0.000 0.317 183 A C 0.321 177.965 177.584 0.100 0.000 1.220 183 A CA -0.402 51.730 52.037 0.159 0.000 0.835 183 A CB 0.333 19.378 19.000 0.074 0.000 1.180 183 A HN 0.960 nan 8.150 nan 0.000 0.500 184 H N 2.314 121.377 119.070 -0.011 0.000 2.321 184 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 184 H C 0.650 175.945 175.328 -0.054 0.000 1.087 184 H CA 2.082 58.032 56.048 -0.164 0.000 1.319 184 H CB -0.026 29.596 29.762 -0.233 0.000 1.379 184 H HN 0.790 nan 8.280 nan 0.000 0.501 185 R N 0.034 120.663 120.500 0.215 0.000 3.641 185 R HA -0.207 4.133 4.340 -0.000 0.000 0.286 185 R C -0.806 175.618 176.300 0.205 0.000 1.153 185 R CA 0.927 57.106 56.100 0.132 0.000 0.775 185 R CB -1.824 28.516 30.300 0.066 0.000 1.215 185 R HN 0.534 nan 8.270 nan 0.000 0.474 186 D N -0.993 119.585 120.400 0.297 0.000 3.486 186 D HA 0.061 4.701 4.640 -0.000 0.000 0.294 186 D C -0.560 175.660 176.300 -0.134 0.000 1.593 186 D CA -0.133 54.005 54.000 0.228 0.000 0.776 186 D CB 0.604 41.725 40.800 0.534 0.000 1.353 186 D HN -0.006 nan 8.370 nan 0.000 0.608 187 V N 3.035 122.780 119.914 -0.282 0.000 1.973 187 V HA 0.119 4.239 4.120 -0.000 0.000 0.255 187 V C 0.740 176.717 176.094 -0.194 0.000 1.605 187 V CA 0.160 62.221 62.300 -0.398 0.000 1.542 187 V CB -0.911 30.719 31.823 -0.323 0.000 1.504 187 V HN 0.143 nan 8.190 nan 0.000 0.505 188 K N 1.793 122.105 120.400 -0.147 0.000 2.118 188 K HA 0.535 4.855 4.320 -0.000 0.000 0.254 188 K C -2.369 174.142 176.600 -0.148 0.000 0.961 188 K CA -1.968 54.269 56.287 -0.083 0.000 0.876 188 K CB 1.491 33.984 32.500 -0.013 0.000 1.077 188 K HN -0.080 nan 8.250 nan 0.000 0.440 189 P HA -0.267 nan 4.420 nan 0.000 0.216 189 P C 0.509 177.648 177.300 -0.268 0.000 1.167 189 P CA 1.709 64.576 63.100 -0.388 0.000 0.914 189 P CB 0.102 31.465 31.700 -0.561 0.000 0.793 190 E N -0.457 119.657 120.200 -0.144 0.000 2.164 190 E HA -0.241 4.109 4.350 -0.000 0.000 0.206 190 E C 1.230 177.781 176.600 -0.082 0.000 1.032 190 E CA 1.803 58.157 56.400 -0.078 0.000 0.832 190 E CB -1.716 27.973 29.700 -0.018 0.000 0.742 190 E HN 0.502 nan 8.360 nan 0.000 0.460 191 N N -0.170 118.474 118.700 -0.094 0.000 2.501 191 N HA 0.086 4.826 4.740 -0.000 0.000 0.195 191 N C -0.616 174.823 175.510 -0.117 0.000 1.213 191 N CA -0.018 52.985 53.050 -0.079 0.000 0.864 191 N CB 0.119 38.563 38.487 -0.073 0.000 0.999 191 N HN 0.065 nan 8.380 nan 0.000 0.454 192 L N 1.823 122.944 121.223 -0.170 0.000 2.337 192 L HA 0.420 4.760 4.340 -0.000 0.000 0.269 192 L C -0.793 175.937 176.870 -0.232 0.000 1.018 192 L CA -0.416 54.292 54.840 -0.219 0.000 0.876 192 L CB 0.769 42.654 42.059 -0.292 0.000 1.236 192 L HN -0.032 nan 8.230 nan 0.000 0.436 193 L N 1.659 122.779 121.223 -0.173 0.000 2.334 193 L HA 0.525 4.865 4.340 -0.000 0.000 0.272 193 L C -0.766 176.006 176.870 -0.163 0.000 1.020 193 L CA -0.944 53.823 54.840 -0.121 0.000 0.812 193 L CB 1.307 43.351 42.059 -0.026 0.000 1.264 193 L HN 0.255 nan 8.230 nan 0.000 0.439 194 Y N -0.083 120.221 120.300 0.005 0.000 2.310 194 Y HA 0.116 4.666 4.550 -0.000 0.000 0.326 194 Y C 1.666 177.572 175.900 0.010 0.000 1.151 194 Y CA -0.216 57.891 58.100 0.012 0.000 1.195 194 Y CB 1.770 40.237 38.460 0.011 0.000 1.210 194 Y HN 0.751 nan 8.280 nan 0.000 0.483 195 T N -1.577 113.098 114.554 0.201 0.000 2.643 195 T HA -0.076 4.274 4.350 -0.000 0.000 0.264 195 T C 0.732 175.479 174.700 0.078 0.000 1.045 195 T CA 1.373 63.534 62.100 0.101 0.000 1.155 195 T CB -0.451 68.461 68.868 0.074 0.000 0.863 195 T HN 0.546 nan 8.240 nan 0.000 0.420 196 S N -0.419 115.329 115.700 0.079 0.000 2.745 196 S HA 0.776 5.246 4.470 -0.000 0.000 0.306 196 S C 0.984 175.592 174.600 0.014 0.000 1.137 196 S CA -0.307 57.914 58.200 0.035 0.000 0.900 196 S CB 1.602 64.809 63.200 0.012 0.000 1.176 196 S HN 0.519 nan 8.310 nan 0.000 0.520 197 K N -0.126 120.269 120.400 -0.008 0.000 2.314 197 K HA 0.319 4.639 4.320 -0.000 0.000 0.198 197 K C 1.102 177.665 176.600 -0.062 0.000 1.045 197 K CA 0.480 56.746 56.287 -0.035 0.000 0.988 197 K CB -0.581 31.910 32.500 -0.016 0.000 0.783 197 K HN 0.680 nan 8.250 nan 0.000 0.484 198 R N 0.881 121.355 120.500 -0.044 0.000 2.829 198 R HA -0.054 4.286 4.340 -0.000 0.000 0.267 198 R C -1.367 174.887 176.300 -0.077 0.000 0.985 198 R CA 0.017 56.090 56.100 -0.045 0.000 1.128 198 R CB 0.444 30.727 30.300 -0.027 0.000 1.010 198 R HN 0.194 nan 8.270 nan 0.000 0.449 199 P HA -0.023 nan 4.420 nan 0.000 0.231 199 P C 0.040 177.294 177.300 -0.075 0.000 1.168 199 P CA 1.548 64.599 63.100 -0.082 0.000 0.779 199 P CB -0.015 31.650 31.700 -0.057 0.000 0.844 200 N N -0.329 118.343 118.700 -0.047 0.000 2.230 200 N HA 0.404 5.144 4.740 -0.000 0.000 0.202 200 N C 0.946 176.459 175.510 0.005 0.000 1.119 200 N CA 0.215 53.254 53.050 -0.019 0.000 0.851 200 N CB -0.195 38.286 38.487 -0.009 0.000 0.990 200 N HN 0.267 nan 8.380 nan 0.000 0.497 201 A N 0.658 123.469 122.820 -0.016 0.000 2.615 201 A HA 0.436 4.756 4.320 -0.000 0.000 0.230 201 A C 0.648 178.333 177.584 0.169 0.000 1.062 201 A CA 0.464 52.532 52.037 0.052 0.000 0.758 201 A CB -0.408 18.595 19.000 0.005 0.000 0.995 201 A HN 1.138 nan 8.150 nan 0.000 0.511 202 I N -0.126 120.578 120.570 0.222 0.000 2.562 202 I HA 0.698 4.868 4.170 -0.000 0.000 0.301 202 I C -0.737 175.534 176.117 0.256 0.000 1.003 202 I CA -1.129 60.320 61.300 0.247 0.000 1.127 202 I CB 1.545 39.620 38.000 0.124 0.000 1.304 202 I HN 0.532 nan 8.210 nan 0.000 0.446 203 L N 5.890 127.219 121.223 0.177 0.000 2.305 203 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 203 L C -0.558 176.334 176.870 0.035 0.000 1.085 203 L CA 0.389 55.145 54.840 -0.141 0.000 0.813 203 L CB 0.505 42.394 42.059 -0.283 0.000 1.157 203 L HN 0.671 nan 8.230 nan 0.000 0.436 204 K N 4.655 125.018 120.400 -0.062 0.000 2.464 204 K HA 0.458 4.778 4.320 -0.000 0.000 0.253 204 K C -1.594 174.990 176.600 -0.027 0.000 0.933 204 K CA -1.036 55.261 56.287 0.016 0.000 0.801 204 K CB 2.500 35.022 32.500 0.037 0.000 1.271 204 K HN 0.395 nan 8.250 nan 0.000 0.430 205 L N 1.975 123.204 121.223 0.011 0.000 2.334 205 L HA 0.478 4.818 4.340 -0.000 0.000 0.277 205 L C -0.276 176.647 176.870 0.087 0.000 1.075 205 L CA 0.657 55.492 54.840 -0.010 0.000 0.804 205 L CB 1.329 43.364 42.059 -0.040 0.000 1.174 205 L HN 0.864 nan 8.230 nan 0.000 0.438 206 T N 0.326 114.933 114.554 0.089 0.000 2.838 206 T HA 0.629 4.979 4.350 -0.000 0.000 0.292 206 T C -0.940 173.871 174.700 0.186 0.000 1.113 206 T CA -0.559 61.639 62.100 0.162 0.000 1.008 206 T CB 1.338 70.280 68.868 0.123 0.000 1.259 206 T HN 0.831 nan 8.240 nan 0.000 0.520 207 D N -0.530 119.984 120.400 0.190 0.000 5.791 207 D HA -0.131 4.509 4.640 -0.000 0.000 0.232 207 D C -1.120 175.120 176.300 -0.099 0.000 1.696 207 D CA 0.067 54.137 54.000 0.117 0.000 1.436 207 D CB -0.952 39.905 40.800 0.094 0.000 0.597 207 D HN 0.553 nan 8.370 nan 0.000 0.322 208 F N 1.529 121.313 119.950 -0.278 0.000 2.764 208 F HA 0.387 4.914 4.527 -0.000 0.000 0.310 208 F C 2.118 177.772 175.800 -0.243 0.000 1.124 208 F CA 0.160 57.955 58.000 -0.342 0.000 1.252 208 F CB 0.803 39.652 39.000 -0.251 0.000 1.010 208 F HN 0.427 nan 8.300 nan 0.000 0.518 209 G N -0.241 108.447 108.800 -0.187 0.000 2.516 209 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.221 209 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.221 209 G C 1.044 175.671 174.900 -0.455 0.000 1.107 209 G CA 1.064 45.939 45.100 -0.375 0.000 0.747 209 G HN 0.316 nan 8.290 nan 0.000 0.567 210 F N 0.358 120.282 119.950 -0.042 0.000 2.746 210 F HA 0.581 5.108 4.527 -0.000 0.000 0.320 210 F C 1.405 177.164 175.800 -0.069 0.000 1.097 210 F CA -1.285 56.692 58.000 -0.038 0.000 1.195 210 F CB -0.162 38.825 39.000 -0.021 0.000 1.056 210 F HN 0.150 nan 8.300 nan 0.000 0.562 211 A N 1.695 124.519 122.820 0.007 0.000 2.561 211 A HA 0.302 4.622 4.320 -0.000 0.000 0.234 211 A C 0.417 178.054 177.584 0.087 0.000 1.055 211 A CA 0.423 52.453 52.037 -0.012 0.000 0.756 211 A CB 0.096 19.193 19.000 0.162 0.000 0.986 211 A HN 0.338 nan 8.150 nan 0.000 0.505 212 K N 1.651 122.100 120.400 0.082 0.000 2.543 212 K HA 0.254 4.574 4.320 -0.000 0.000 0.255 212 K C -0.918 175.724 176.600 0.069 0.000 0.934 212 K CA -0.419 55.914 56.287 0.076 0.000 0.810 212 K CB 1.515 34.052 32.500 0.061 0.000 1.315 212 K HN 0.835 nan 8.250 nan 0.000 0.433 213 E N 1.533 121.769 120.200 0.060 0.000 2.324 213 E HA -0.003 4.347 4.350 -0.000 0.000 0.271 213 E C 0.414 177.026 176.600 0.021 0.000 1.028 213 E CA 0.229 56.655 56.400 0.043 0.000 0.890 213 E CB 0.825 30.546 29.700 0.035 0.000 1.004 213 E HN 0.653 nan 8.360 nan 0.000 0.431 214 T N -0.089 114.472 114.554 0.011 0.000 3.054 214 T HA 0.101 4.451 4.350 -0.000 0.000 0.255 214 T C 0.499 175.191 174.700 -0.013 0.000 1.035 214 T CA -0.272 61.823 62.100 -0.007 0.000 0.941 214 T CB 0.580 69.432 68.868 -0.026 0.000 1.026 214 T HN 0.210 nan 8.240 nan 0.000 0.533 215 T N 1.427 115.974 114.554 -0.012 0.000 2.890 215 T HA 0.612 4.962 4.350 -0.000 0.000 0.295 215 T C -0.565 174.111 174.700 -0.040 0.000 0.993 215 T CA -0.381 61.706 62.100 -0.022 0.000 0.979 215 T CB 1.752 70.606 68.868 -0.022 0.000 0.967 215 T HN 0.216 nan 8.240 nan 0.000 0.441 216 S N 2.057 117.735 115.700 -0.037 0.000 2.690 216 S HA 0.488 4.958 4.470 -0.000 0.000 0.285 216 S C 0.001 174.540 174.600 -0.101 0.000 1.135 216 S CA -0.786 57.371 58.200 -0.072 0.000 1.020 216 S CB 0.379 63.582 63.200 0.004 0.000 1.159 216 S HN 0.852 nan 8.310 nan 0.000 0.534 228 Y N 0.786 120.998 120.300 -0.147 0.000 2.425 228 Y HA -0.284 4.266 4.550 -0.000 0.000 0.285 228 Y C 1.227 177.116 175.900 -0.020 0.000 1.170 228 Y CA 1.289 59.361 58.100 -0.047 0.000 1.304 228 Y CB -0.890 37.593 38.460 0.037 0.000 0.972 228 Y HN 0.494 nan 8.280 nan 0.000 0.558 229 Y N -0.815 119.009 120.300 -0.795 0.000 2.458 229 Y HA 0.496 5.046 4.550 -0.000 0.000 0.256 229 Y C 0.370 176.137 175.900 -0.222 0.000 1.159 229 Y CA -1.155 56.650 58.100 -0.491 0.000 1.261 229 Y CB -0.871 37.174 38.460 -0.691 0.000 1.119 229 Y HN -0.006 nan 8.280 nan 0.000 0.524 230 V N 2.111 121.721 119.914 -0.505 0.000 2.686 230 V HA 0.753 4.873 4.120 -0.000 0.000 0.295 230 V C 0.316 176.345 176.094 -0.108 0.000 1.057 230 V CA -0.546 61.590 62.300 -0.273 0.000 1.012 230 V CB 0.718 32.336 31.823 -0.340 0.000 1.006 230 V HN 0.501 nan 8.190 nan 0.000 0.477 231 A N 7.563 130.355 122.820 -0.047 0.000 2.316 231 A HA 0.641 4.961 4.320 -0.000 0.000 0.284 231 A C -1.140 176.429 177.584 -0.026 0.000 1.115 231 A CA -1.187 50.839 52.037 -0.019 0.000 0.812 231 A CB 0.525 19.526 19.000 0.002 0.000 1.064 231 A HN 0.795 nan 8.150 nan 0.000 0.489 232 P HA -0.243 nan 4.420 nan 0.000 0.217 232 P C 0.668 177.960 177.300 -0.014 0.000 1.148 232 P CA 1.767 64.858 63.100 -0.014 0.000 0.828 232 P CB 0.153 31.851 31.700 -0.004 0.000 0.783 233 E N 0.196 120.390 120.200 -0.009 0.000 2.017 233 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 233 E C 2.216 178.810 176.600 -0.011 0.000 0.997 233 E CA 1.149 57.545 56.400 -0.008 0.000 0.804 233 E CB -1.075 28.623 29.700 -0.003 0.000 0.757 233 E HN 0.028 nan 8.360 nan 0.000 0.448 234 V N 2.251 122.156 119.914 -0.014 0.000 2.453 234 V HA -0.256 3.864 4.120 -0.000 0.000 0.252 234 V C 2.286 178.367 176.094 -0.022 0.000 1.068 234 V CA 1.314 63.603 62.300 -0.018 0.000 1.070 234 V CB -0.643 31.164 31.823 -0.026 0.000 0.664 234 V HN 0.338 nan 8.190 nan 0.000 0.461 235 L N -0.009 121.197 121.223 -0.027 0.000 2.351 235 L HA 0.014 4.354 4.340 -0.000 0.000 0.220 235 L C 1.056 177.921 176.870 -0.009 0.000 1.127 235 L CA 1.540 56.365 54.840 -0.024 0.000 0.786 235 L CB -1.292 40.752 42.059 -0.025 0.000 0.914 235 L HN 0.667 nan 8.230 nan 0.000 0.443 236 G N -0.329 108.467 108.800 -0.006 0.000 2.334 236 G HA2 0.005 3.965 3.960 -0.000 0.000 0.566 236 G HA3 0.005 3.965 3.960 -0.000 0.000 0.566 236 G C -2.954 171.946 174.900 -0.000 0.000 1.413 236 G CA -0.876 44.226 45.100 0.003 0.000 0.993 236 G HN -0.089 nan 8.290 nan 0.000 0.642 237 P HA 0.589 nan 4.420 nan 0.000 0.291 237 P C -0.534 176.764 177.300 -0.003 0.000 1.340 237 P CA 0.241 63.340 63.100 -0.002 0.000 0.799 237 P CB 1.166 32.867 31.700 0.001 0.000 0.917 238 E N 1.700 121.893 120.200 -0.011 0.000 2.186 238 E HA 0.555 4.905 4.350 -0.000 0.000 0.255 238 E C 0.257 176.843 176.600 -0.023 0.000 0.881 238 E CA -0.729 55.661 56.400 -0.016 0.000 0.752 238 E CB 0.869 30.556 29.700 -0.021 0.000 1.176 238 E HN 0.653 nan 8.360 nan 0.000 0.421 239 K N -0.706 119.682 120.400 -0.020 0.000 2.842 239 K HA 0.758 5.078 4.320 -0.000 0.000 0.310 239 K C 1.479 178.061 176.600 -0.030 0.000 0.992 239 K CA 1.016 57.288 56.287 -0.025 0.000 1.207 239 K CB -0.889 31.599 32.500 -0.020 0.000 1.478 239 K HN 2.212 nan 8.250 nan 0.000 0.601 240 Y N -1.255 119.026 120.300 -0.031 0.000 4.604 240 Y HA -0.207 4.343 4.550 -0.000 0.000 0.230 240 Y C 0.541 176.415 175.900 -0.043 0.000 1.066 240 Y CA 1.528 59.609 58.100 -0.031 0.000 1.990 240 Y CB -3.031 35.419 38.460 -0.016 0.000 1.619 240 Y HN 1.065 nan 8.280 nan 0.000 0.649 241 D N 1.532 121.899 120.400 -0.054 0.000 3.587 241 D HA -0.100 4.540 4.640 -0.000 0.000 0.190 241 D C 1.414 177.667 176.300 -0.079 0.000 1.039 241 D CA 1.085 55.041 54.000 -0.073 0.000 0.710 241 D CB 0.693 41.459 40.800 -0.057 0.000 1.146 241 D HN 0.729 nan 8.370 nan 0.000 0.552 242 K N 2.155 122.466 120.400 -0.147 0.000 2.555 242 K HA -0.029 4.291 4.320 -0.000 0.000 0.193 242 K C 1.713 178.307 176.600 -0.009 0.000 1.032 242 K CA 0.084 56.292 56.287 -0.132 0.000 1.004 242 K CB -0.186 31.941 32.500 -0.622 0.000 0.804 242 K HN 0.204 nan 8.250 nan 0.000 0.496 243 S N 1.958 117.647 115.700 -0.018 0.000 2.389 243 S HA -0.248 4.222 4.470 -0.000 0.000 0.231 243 S C 2.458 177.109 174.600 0.084 0.000 1.052 243 S CA 1.901 60.123 58.200 0.038 0.000 1.053 243 S CB -0.919 62.290 63.200 0.015 0.000 0.886 243 S HN 0.709 nan 8.310 nan 0.000 0.456 244 C N 1.975 121.302 119.300 0.045 0.000 2.401 244 C HA -0.141 4.319 4.460 -0.000 0.000 0.276 244 C C 2.143 177.215 174.990 0.137 0.000 1.233 244 C CA 0.734 59.792 59.018 0.066 0.000 1.753 244 C CB -1.555 26.175 27.740 -0.015 0.000 2.029 244 C HN 0.389 nan 8.230 nan 0.000 0.478 245 D N 1.172 121.640 120.400 0.115 0.000 2.116 245 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 245 D C 2.276 178.610 176.300 0.056 0.000 0.998 245 D CA 1.562 55.622 54.000 0.100 0.000 0.836 245 D CB -0.368 40.552 40.800 0.200 0.000 0.951 245 D HN 0.411 nan 8.370 nan 0.000 0.449 246 M N -0.766 118.887 119.600 0.088 0.000 2.296 246 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 246 M C 2.077 178.395 176.300 0.030 0.000 1.064 246 M CA 0.650 55.956 55.300 0.010 0.000 1.109 246 M CB -1.106 31.526 32.600 0.053 0.000 1.396 246 M HN 0.344 nan 8.290 nan 0.000 0.430 247 W N 1.233 122.502 121.300 -0.052 0.000 2.378 247 W HA -0.132 4.528 4.660 -0.000 0.000 0.313 247 W C 1.948 178.440 176.519 -0.045 0.000 1.197 247 W CA 1.617 58.937 57.345 -0.042 0.000 1.304 247 W CB -0.518 28.916 29.460 -0.042 0.000 1.148 247 W HN 0.189 nan 8.180 nan 0.000 0.494 248 S N 1.670 117.466 115.700 0.161 0.000 2.392 248 S HA -0.252 4.218 4.470 -0.000 0.000 0.232 248 S C 1.720 176.265 174.600 -0.092 0.000 1.041 248 S CA 1.696 59.923 58.200 0.044 0.000 1.026 248 S CB -0.750 62.469 63.200 0.032 0.000 0.845 248 S HN 0.184 nan 8.310 nan 0.000 0.465 249 L N 1.627 122.766 121.223 -0.139 0.000 1.994 249 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 249 L C 2.501 179.267 176.870 -0.174 0.000 1.071 249 L CA 1.954 56.674 54.840 -0.199 0.000 0.745 249 L CB -1.473 40.367 42.059 -0.365 0.000 0.892 249 L HN 0.346 nan 8.230 nan 0.000 0.431 250 G N -1.162 107.492 108.800 -0.244 0.000 2.514 250 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 250 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 250 G C 1.622 176.400 174.900 -0.203 0.000 1.198 250 G CA 1.364 46.314 45.100 -0.250 0.000 0.780 250 G HN 0.297 nan 8.290 nan 0.000 0.565 251 V N 1.325 121.046 119.914 -0.322 0.000 2.250 251 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 251 V C 2.820 178.947 176.094 0.055 0.000 1.060 251 V CA 2.068 64.270 62.300 -0.163 0.000 1.030 251 V CB -0.540 31.224 31.823 -0.099 0.000 0.643 251 V HN 0.436 nan 8.190 nan 0.000 0.445 252 I N -0.990 119.617 120.570 0.061 0.000 2.127 252 I HA -0.356 3.814 4.170 -0.000 0.000 0.241 252 I C 2.571 178.807 176.117 0.199 0.000 1.075 252 I CA 2.308 63.715 61.300 0.177 0.000 1.334 252 I CB -0.378 37.666 38.000 0.073 0.000 1.040 252 I HN 0.320 nan 8.210 nan 0.000 0.405 253 M N -0.292 119.386 119.600 0.129 0.000 2.106 253 M HA -0.308 4.172 4.480 -0.000 0.000 0.259 253 M C 2.440 178.833 176.300 0.157 0.000 1.068 253 M CA 2.044 57.434 55.300 0.150 0.000 1.100 253 M CB -0.304 32.365 32.600 0.114 0.000 1.351 253 M HN 0.222 nan 8.290 nan 0.000 0.404 254 Y N 1.095 121.430 120.300 0.058 0.000 2.036 254 Y HA -0.301 4.249 4.550 -0.000 0.000 0.273 254 Y C 1.972 177.913 175.900 0.068 0.000 1.135 254 Y CA 2.516 60.709 58.100 0.154 0.000 1.106 254 Y CB -0.616 37.853 38.460 0.016 0.000 0.976 254 Y HN 0.188 nan 8.280 nan 0.000 0.483 255 I N -0.031 120.711 120.570 0.287 0.000 2.143 255 I HA -0.436 3.734 4.170 -0.000 0.000 0.245 255 I C 2.535 178.534 176.117 -0.196 0.000 1.068 255 I CA 1.704 63.012 61.300 0.013 0.000 1.326 255 I CB -0.741 37.247 38.000 -0.020 0.000 1.028 255 I HN 0.372 nan 8.210 nan 0.000 0.412 256 L N 0.252 121.447 121.223 -0.045 0.000 1.963 256 L HA -0.288 4.052 4.340 -0.000 0.000 0.220 256 L C 2.603 179.361 176.870 -0.188 0.000 1.076 256 L CA 1.838 56.653 54.840 -0.043 0.000 0.772 256 L CB -0.691 41.432 42.059 0.108 0.000 0.892 256 L HN 0.308 nan 8.230 nan 0.000 0.435 257 L N -0.576 120.490 121.223 -0.262 0.000 2.263 257 L HA -0.265 4.075 4.340 -0.000 0.000 0.216 257 L C 2.458 178.854 176.870 -0.789 0.000 1.111 257 L CA 1.341 55.874 54.840 -0.511 0.000 0.773 257 L CB -0.610 41.028 42.059 -0.701 0.000 0.906 257 L HN 0.678 nan 8.230 nan 0.000 0.439 258 C N -4.282 114.544 119.300 -0.790 0.000 3.480 258 C HA 0.634 5.094 4.460 -0.000 0.000 0.480 258 C C 1.652 176.346 174.990 -0.494 0.000 1.410 258 C CA 0.174 58.695 59.018 -0.828 0.000 2.172 258 C CB 0.738 27.754 27.740 -1.206 0.000 3.162 258 C HN 0.581 nan 8.230 nan 0.000 0.635 259 G N 0.438 108.987 108.800 -0.418 0.000 2.231 259 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.206 259 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.206 259 G C -0.267 174.600 174.900 -0.055 0.000 0.996 259 G CA 0.483 45.464 45.100 -0.198 0.000 0.645 259 G HN 1.393 nan 8.290 nan 0.000 0.498 260 Y N -0.775 119.542 120.300 0.028 0.000 2.581 260 Y HA 0.847 5.397 4.550 -0.000 0.000 0.345 260 Y C -2.715 173.365 175.900 0.300 0.000 1.036 260 Y CA -2.953 55.235 58.100 0.147 0.000 1.042 260 Y CB 1.014 39.559 38.460 0.141 0.000 1.289 260 Y HN 0.065 nan 8.280 nan 0.000 0.471 261 P HA 0.102 nan 4.420 nan 0.000 0.272 261 P C -2.270 175.021 177.300 -0.015 0.000 1.230 261 P CA -1.291 61.961 63.100 0.255 0.000 0.788 261 P CB 1.663 33.518 31.700 0.257 0.000 0.949 262 P HA -0.091 nan 4.420 nan 0.000 0.213 262 P C 0.330 177.153 177.300 -0.795 0.000 1.170 262 P CA 1.339 63.488 63.100 -1.585 0.000 0.893 262 P CB -0.061 30.376 31.700 -2.104 0.000 0.784 263 F N -0.438 119.415 119.950 -0.162 0.000 2.404 263 F HA 0.272 4.799 4.527 -0.000 0.000 0.359 263 F C 1.273 177.178 175.800 0.176 0.000 1.134 263 F CA -0.654 57.367 58.000 0.035 0.000 1.160 263 F CB -0.309 38.723 39.000 0.054 0.000 1.186 263 F HN -0.086 nan 8.300 nan 0.000 0.526 264 Y N 1.105 121.475 120.300 0.116 0.000 2.282 264 Y HA 0.370 4.920 4.550 -0.000 0.000 0.335 264 Y C 0.944 176.901 175.900 0.095 0.000 1.335 264 Y CA -0.378 57.779 58.100 0.095 0.000 1.529 264 Y CB 1.222 39.712 38.460 0.051 0.000 1.429 264 Y HN 0.567 nan 8.280 nan 0.000 0.563 275 M N 0.723 120.343 119.600 0.034 0.000 2.160 275 M HA 0.113 4.593 4.480 -0.000 0.000 0.264 275 M C 2.745 179.055 176.300 0.018 0.000 1.073 275 M CA 2.195 57.529 55.300 0.058 0.000 1.142 275 M CB -0.104 32.532 32.600 0.060 0.000 1.358 275 M HN 0.285 nan 8.290 nan 0.000 0.422 276 K N 0.066 120.457 120.400 -0.015 0.000 2.228 276 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 276 K C 1.480 178.038 176.600 -0.069 0.000 1.045 276 K CA 2.407 58.659 56.287 -0.058 0.000 0.931 276 K CB -1.952 30.515 32.500 -0.055 0.000 0.727 276 K HN 0.685 nan 8.250 nan 0.000 0.458 277 T N 0.448 114.984 114.554 -0.030 0.000 2.706 277 T HA -0.070 4.280 4.350 -0.000 0.000 0.255 277 T C 2.030 176.728 174.700 -0.004 0.000 1.048 277 T CA 0.871 62.957 62.100 -0.022 0.000 1.153 277 T CB -0.162 68.705 68.868 -0.001 0.000 0.865 277 T HN 0.573 nan 8.240 nan 0.000 0.414 278 R N 1.001 121.533 120.500 0.053 0.000 2.204 278 R HA -0.116 4.224 4.340 -0.000 0.000 0.253 278 R C 2.249 178.634 176.300 0.141 0.000 1.172 278 R CA 1.242 57.430 56.100 0.148 0.000 0.994 278 R CB -1.035 29.406 30.300 0.235 0.000 0.874 278 R HN 0.440 nan 8.270 nan 0.000 0.462 279 I N 0.600 121.105 120.570 -0.108 0.000 2.188 279 I HA -0.221 3.949 4.170 -0.000 0.000 0.237 279 I C 3.290 179.239 176.117 -0.280 0.000 1.073 279 I CA 1.551 62.551 61.300 -0.500 0.000 1.359 279 I CB -0.538 37.149 38.000 -0.520 0.000 1.083 279 I HN 0.190 nan 8.210 nan 0.000 0.412 280 R N 0.597 120.978 120.500 -0.198 0.000 2.103 280 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 280 R C 1.870 178.129 176.300 -0.067 0.000 1.142 280 R CA 1.826 57.836 56.100 -0.150 0.000 0.960 280 R CB -1.436 28.794 30.300 -0.117 0.000 0.858 280 R HN 0.272 nan 8.270 nan 0.000 0.439 281 M N -0.614 118.975 119.600 -0.019 0.000 2.476 281 M HA 0.108 4.588 4.480 -0.000 0.000 0.262 281 M C 1.546 177.902 176.300 0.092 0.000 1.079 281 M CA 1.039 56.356 55.300 0.029 0.000 1.104 281 M CB -0.639 31.985 32.600 0.040 0.000 1.409 281 M HN 0.664 nan 8.290 nan 0.000 0.467 282 G N 2.948 111.837 108.800 0.149 0.000 2.314 282 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.292 282 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.292 282 G C -0.090 175.075 174.900 0.440 0.000 1.059 282 G CA 0.488 45.806 45.100 0.362 0.000 0.982 282 G HN 0.700 nan 8.290 nan 0.000 0.505 283 Q N -0.689 119.368 119.800 0.428 0.000 2.368 283 Q HA 0.746 5.086 4.340 -0.000 0.000 0.263 283 Q C -0.278 175.835 176.000 0.188 0.000 1.009 283 Q CA -1.202 54.717 55.803 0.192 0.000 0.818 283 Q CB 1.265 30.047 28.738 0.073 0.000 1.239 283 Q HN 0.979 nan 8.270 nan 0.000 0.464 284 Y N -1.489 118.696 120.300 -0.192 0.000 2.829 284 Y HA 0.935 5.485 4.550 -0.000 0.000 0.322 284 Y C -0.768 174.860 175.900 -0.453 0.000 1.357 284 Y CA -0.597 57.249 58.100 -0.422 0.000 1.081 284 Y CB 0.561 38.502 38.460 -0.866 0.000 1.339 284 Y HN 0.723 nan 8.280 nan 0.000 0.469 285 E N 0.030 119.981 120.200 -0.415 0.000 2.449 285 E HA 0.677 5.027 4.350 -0.000 0.000 0.278 285 E C -2.335 173.930 176.600 -0.559 0.000 0.992 285 E CA -0.912 55.156 56.400 -0.553 0.000 0.807 285 E CB 1.592 31.116 29.700 -0.293 0.000 1.350 285 E HN 0.645 nan 8.360 nan 0.000 0.462 286 F N 2.128 121.821 119.950 -0.427 0.000 2.366 286 F HA 0.309 4.836 4.527 -0.000 0.000 0.328 286 F C -1.897 173.695 175.800 -0.346 0.000 1.180 286 F CA -1.880 55.500 58.000 -1.032 0.000 1.232 286 F CB 1.530 39.904 39.000 -1.044 0.000 1.513 286 F HN 0.197 nan 8.300 nan 0.000 0.540 287 P HA -0.108 nan 4.420 nan 0.000 0.261 287 P C -0.549 176.950 177.300 0.333 0.000 1.173 287 P CA 0.307 63.540 63.100 0.223 0.000 0.760 287 P CB 0.724 32.552 31.700 0.213 0.000 0.783 288 N N 4.689 123.498 118.700 0.182 0.000 2.515 288 N HA 0.157 4.897 4.740 -0.000 0.000 0.279 288 N C -0.938 174.628 175.510 0.093 0.000 1.164 288 N CA -1.626 51.505 53.050 0.136 0.000 0.982 288 N CB 0.371 38.910 38.487 0.087 0.000 1.170 288 N HN 0.369 nan 8.380 nan 0.000 0.474 289 P HA -0.116 nan 4.420 nan 0.000 0.215 289 P C 0.455 177.727 177.300 -0.046 0.000 1.157 289 P CA 1.338 64.449 63.100 0.019 0.000 0.859 289 P CB 0.433 32.145 31.700 0.020 0.000 0.786 290 E N 0.026 120.157 120.200 -0.115 0.000 2.549 290 E HA -0.238 4.112 4.350 -0.000 0.000 0.249 290 E C 1.412 177.728 176.600 -0.474 0.000 1.084 290 E CA 2.478 58.676 56.400 -0.338 0.000 1.243 290 E CB -1.744 27.909 29.700 -0.079 0.000 1.105 290 E HN 0.467 nan 8.360 nan 0.000 0.477 291 W N 0.409 121.622 121.300 -0.144 0.000 3.316 291 W HA 0.261 4.921 4.660 -0.000 0.000 0.327 291 W C 1.908 178.355 176.519 -0.120 0.000 1.232 291 W CA 0.494 57.747 57.345 -0.154 0.000 1.805 291 W CB -0.245 29.164 29.460 -0.085 0.000 1.090 291 W HN 0.128 nan 8.180 nan 0.000 0.654 292 S N 0.071 115.802 115.700 0.050 0.000 2.419 292 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 292 S C 1.589 176.186 174.600 -0.004 0.000 1.016 292 S CA 1.646 59.864 58.200 0.029 0.000 0.974 292 S CB -0.531 62.675 63.200 0.011 0.000 0.786 292 S HN 0.375 nan 8.310 nan 0.000 0.492 293 E N 0.464 120.633 120.200 -0.052 0.000 2.476 293 E HA 0.532 4.882 4.350 -0.000 0.000 0.196 293 E C 0.301 176.865 176.600 -0.059 0.000 1.029 293 E CA 0.053 56.423 56.400 -0.049 0.000 0.896 293 E CB -0.112 29.555 29.700 -0.055 0.000 1.012 293 E HN 0.491 nan 8.360 nan 0.000 0.475 294 V N 2.243 122.118 119.914 -0.065 0.000 2.465 294 V HA 0.392 4.512 4.120 -0.000 0.000 0.279 294 V C 0.926 176.984 176.094 -0.059 0.000 1.045 294 V CA -0.399 61.855 62.300 -0.077 0.000 0.938 294 V CB 1.300 33.079 31.823 -0.072 0.000 0.986 294 V HN 0.496 nan 8.190 nan 0.000 0.467 295 S N 2.717 118.373 115.700 -0.072 0.000 2.568 295 S HA 0.041 4.511 4.470 -0.000 0.000 0.282 295 S C 1.002 175.535 174.600 -0.112 0.000 1.338 295 S CA 0.180 58.341 58.200 -0.066 0.000 1.045 295 S CB 0.986 64.161 63.200 -0.042 0.000 0.873 295 S HN 0.822 nan 8.310 nan 0.000 0.516 296 E N 1.490 121.649 120.200 -0.069 0.000 2.274 296 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 296 E C 1.786 178.342 176.600 -0.072 0.000 0.996 296 E CA 1.673 58.032 56.400 -0.068 0.000 0.840 296 E CB -0.266 29.421 29.700 -0.022 0.000 0.772 296 E HN 0.894 nan 8.360 nan 0.000 0.491 297 E N -0.573 119.592 120.200 -0.059 0.000 2.028 297 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 297 E C 1.904 178.431 176.600 -0.122 0.000 0.988 297 E CA 1.492 57.878 56.400 -0.023 0.000 0.799 297 E CB -0.039 29.678 29.700 0.028 0.000 0.755 297 E HN 0.171 nan 8.360 nan 0.000 0.447 298 V N 1.462 121.198 119.914 -0.297 0.000 2.407 298 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 298 V C 2.330 178.155 176.094 -0.448 0.000 1.055 298 V CA 2.033 63.970 62.300 -0.604 0.000 1.049 298 V CB -0.438 30.965 31.823 -0.700 0.000 0.662 298 V HN 0.260 nan 8.190 nan 0.000 0.455 299 K N -1.117 119.056 120.400 -0.378 0.000 2.057 299 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 299 K C 2.150 178.679 176.600 -0.119 0.000 1.050 299 K CA 1.450 57.451 56.287 -0.478 0.000 0.935 299 K CB -0.274 31.937 32.500 -0.481 0.000 0.715 299 K HN 0.233 nan 8.250 nan 0.000 0.439 300 M N 0.961 120.529 119.600 -0.054 0.000 2.213 300 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 300 M C 1.883 178.212 176.300 0.049 0.000 1.062 300 M CA 1.082 56.404 55.300 0.037 0.000 1.105 300 M CB -0.412 32.214 32.600 0.043 0.000 1.385 300 M HN 0.075 nan 8.290 nan 0.000 0.417 301 L N -0.376 120.831 121.223 -0.025 0.000 2.093 301 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 301 L C 2.060 178.927 176.870 -0.004 0.000 1.085 301 L CA 1.718 56.535 54.840 -0.038 0.000 0.755 301 L CB -0.644 41.239 42.059 -0.292 0.000 0.904 301 L HN 0.308 nan 8.230 nan 0.000 0.435 302 I N -0.822 119.737 120.570 -0.019 0.000 2.226 302 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 302 I C 2.577 178.754 176.117 0.099 0.000 1.100 302 I CA 1.067 62.396 61.300 0.048 0.000 1.374 302 I CB -0.314 37.782 38.000 0.160 0.000 1.057 302 I HN 0.262 nan 8.210 nan 0.000 0.413 303 R N 0.878 121.496 120.500 0.197 0.000 2.091 303 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 303 R C 1.853 178.240 176.300 0.145 0.000 1.136 303 R CA 1.937 58.166 56.100 0.215 0.000 0.959 303 R CB -0.587 29.832 30.300 0.198 0.000 0.856 303 R HN 0.490 nan 8.270 nan 0.000 0.437 304 N N 0.165 118.936 118.700 0.117 0.000 2.459 304 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 304 N C 1.469 177.041 175.510 0.104 0.000 1.046 304 N CA 0.389 53.508 53.050 0.115 0.000 0.904 304 N CB 0.138 38.697 38.487 0.120 0.000 0.964 304 N HN 0.167 nan 8.380 nan 0.000 0.444 305 L N -0.029 121.231 121.223 0.060 0.000 2.253 305 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 305 L C 1.045 177.898 176.870 -0.028 0.000 1.078 305 L CA 0.471 55.314 54.840 0.006 0.000 0.805 305 L CB 0.104 42.120 42.059 -0.072 0.000 0.963 305 L HN 0.169 nan 8.230 nan 0.000 0.459 306 L N 0.737 121.903 121.223 -0.095 0.000 2.779 306 L HA 0.083 4.423 4.340 -0.000 0.000 0.239 306 L C 0.214 177.247 176.870 0.272 0.000 1.245 306 L CA -0.058 54.659 54.840 -0.205 0.000 1.064 306 L CB -0.407 41.399 42.059 -0.421 0.000 1.350 306 L HN 0.070 nan 8.230 nan 0.000 0.455 307 K N 0.093 120.673 120.400 0.299 0.000 2.322 307 K HA 0.096 4.416 4.320 -0.000 0.000 0.283 307 K C 1.094 177.909 176.600 0.358 0.000 1.042 307 K CA -0.081 56.375 56.287 0.281 0.000 0.958 307 K CB 1.702 34.313 32.500 0.185 0.000 0.984 307 K HN -0.049 nan 8.250 nan 0.000 0.473 308 T N 1.696 116.405 114.554 0.258 0.000 2.867 308 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 308 T C 0.414 175.119 174.700 0.008 0.000 1.057 308 T CA 1.294 63.461 62.100 0.111 0.000 1.136 308 T CB 0.020 68.929 68.868 0.068 0.000 0.874 308 T HN 0.455 nan 8.240 nan 0.000 0.466 309 E N 0.744 120.972 120.200 0.046 0.000 2.146 309 E HA 0.236 4.586 4.350 -0.000 0.000 0.282 309 E C -1.887 174.730 176.600 0.029 0.000 0.989 309 E CA -2.447 53.960 56.400 0.012 0.000 0.799 309 E CB 1.519 31.230 29.700 0.018 0.000 1.088 309 E HN -0.026 nan 8.360 nan 0.000 0.397 310 P HA -0.267 nan 4.420 nan 0.000 0.206 310 P C 1.116 178.434 177.300 0.030 0.000 1.142 310 P CA 2.701 65.808 63.100 0.013 0.000 0.946 310 P CB -0.213 31.474 31.700 -0.022 0.000 0.777 311 T N -2.909 111.654 114.554 0.015 0.000 2.837 311 T HA -0.300 4.050 4.350 -0.000 0.000 0.266 311 T C 1.870 176.592 174.700 0.036 0.000 1.077 311 T CA 1.643 63.755 62.100 0.020 0.000 1.133 311 T CB -0.962 67.913 68.868 0.011 0.000 0.830 311 T HN 0.216 nan 8.240 nan 0.000 0.512 312 Q N -0.059 119.769 119.800 0.046 0.000 2.302 312 Q HA 0.175 4.515 4.340 -0.000 0.000 0.202 312 Q C 1.319 177.366 176.000 0.079 0.000 0.936 312 Q CA -0.149 55.690 55.803 0.059 0.000 0.886 312 Q CB 0.223 28.999 28.738 0.062 0.000 0.986 312 Q HN 0.541 nan 8.270 nan 0.000 0.487 313 R N 0.910 121.464 120.500 0.091 0.000 2.679 313 R HA 0.047 4.387 4.340 -0.000 0.000 0.268 313 R C 0.186 176.546 176.300 0.100 0.000 1.044 313 R CA -0.074 56.093 56.100 0.112 0.000 1.105 313 R CB 0.460 30.842 30.300 0.137 0.000 0.989 313 R HN 0.130 nan 8.270 nan 0.000 0.447 314 M N 2.239 121.906 119.600 0.111 0.000 2.250 314 M HA -0.006 4.474 4.480 -0.000 0.000 0.325 314 M C -0.047 176.325 176.300 0.120 0.000 1.084 314 M CA 0.577 55.951 55.300 0.123 0.000 1.161 314 M CB 0.696 33.389 32.600 0.155 0.000 1.481 314 M HN 0.763 nan 8.290 nan 0.000 0.449 315 T N 1.240 115.875 114.554 0.134 0.000 2.934 315 T HA 0.259 4.609 4.350 -0.000 0.000 0.283 315 T C 0.845 175.657 174.700 0.186 0.000 1.005 315 T CA -1.006 61.177 62.100 0.138 0.000 1.041 315 T CB 1.174 70.112 68.868 0.116 0.000 1.042 315 T HN 0.678 nan 8.240 nan 0.000 0.505 316 I N 1.638 122.329 120.570 0.202 0.000 2.335 316 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 316 I C 2.321 178.582 176.117 0.240 0.000 1.129 316 I CA 1.756 63.185 61.300 0.214 0.000 1.402 316 I CB -0.980 37.135 38.000 0.192 0.000 1.069 316 I HN 0.908 nan 8.210 nan 0.000 0.424 317 T N 0.094 114.760 114.554 0.187 0.000 2.821 317 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 317 T C 1.709 176.502 174.700 0.155 0.000 1.046 317 T CA 1.448 63.638 62.100 0.150 0.000 1.139 317 T CB -0.208 68.726 68.868 0.110 0.000 0.871 317 T HN 0.457 nan 8.240 nan 0.000 0.454 318 E N -0.030 120.272 120.200 0.171 0.000 2.274 318 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 318 E C 1.668 178.405 176.600 0.228 0.000 0.996 318 E CA 0.477 56.977 56.400 0.167 0.000 0.840 318 E CB -0.122 29.669 29.700 0.152 0.000 0.772 318 E HN 0.491 nan 8.360 nan 0.000 0.491 319 F N 0.971 120.986 119.950 0.109 0.000 2.149 319 F HA -0.107 4.420 4.527 -0.000 0.000 0.294 319 F C 1.990 177.864 175.800 0.123 0.000 1.095 319 F CA 0.944 59.014 58.000 0.116 0.000 1.276 319 F CB 0.062 39.110 39.000 0.081 0.000 1.023 319 F HN -0.080 nan 8.300 nan 0.000 0.480 320 M N 0.525 120.200 119.600 0.125 0.000 2.446 320 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 320 M C 1.390 177.672 176.300 -0.030 0.000 1.066 320 M CA 0.989 56.283 55.300 -0.010 0.000 1.087 320 M CB -1.477 31.182 32.600 0.098 0.000 1.406 320 M HN 0.291 nan 8.290 nan 0.000 0.459 321 N N -1.054 117.659 118.700 0.022 0.000 2.388 321 N HA -0.060 4.680 4.740 -0.000 0.000 0.176 321 N C 0.473 176.005 175.510 0.037 0.000 1.062 321 N CA 0.085 53.151 53.050 0.026 0.000 0.895 321 N CB 0.124 38.635 38.487 0.040 0.000 1.018 321 N HN 0.362 nan 8.380 nan 0.000 0.456 322 H N 2.969 122.003 119.070 -0.060 0.000 3.094 322 H HA 0.006 4.562 4.556 -0.000 0.000 0.320 322 H C -1.578 173.735 175.328 -0.025 0.000 1.000 322 H CA -0.787 55.242 56.048 -0.032 0.000 1.413 322 H CB 1.277 31.017 29.762 -0.037 0.000 1.405 322 H HN -0.020 nan 8.280 nan 0.000 0.586 323 P HA -0.233 nan 4.420 nan 0.000 0.216 323 P C 1.391 178.863 177.300 0.287 0.000 1.167 323 P CA 1.988 65.152 63.100 0.106 0.000 0.914 323 P CB -0.315 31.368 31.700 -0.029 0.000 0.793 324 W N -0.384 121.119 121.300 0.339 0.000 2.305 324 W HA -0.237 4.423 4.660 -0.000 0.000 0.308 324 W C 2.056 178.551 176.519 -0.040 0.000 1.226 324 W CA 1.517 58.917 57.345 0.092 0.000 1.253 324 W CB -0.956 28.479 29.460 -0.041 0.000 1.146 324 W HN -0.134 nan 8.180 nan 0.000 0.507 325 I N -0.538 120.098 120.570 0.109 0.000 2.339 325 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 325 I C 2.570 178.608 176.117 -0.131 0.000 1.096 325 I CA 1.607 62.813 61.300 -0.158 0.000 1.408 325 I CB -0.841 36.892 38.000 -0.445 0.000 1.092 325 I HN -0.024 nan 8.210 nan 0.000 0.423 326 M N -0.643 118.924 119.600 -0.055 0.000 2.374 326 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 326 M C 0.171 176.441 176.300 -0.050 0.000 1.067 326 M CA 1.400 56.672 55.300 -0.046 0.000 1.103 326 M CB 0.241 32.831 32.600 -0.018 0.000 1.402 326 M HN 0.068 nan 8.290 nan 0.000 0.444 327 Q N -0.362 119.404 119.800 -0.057 0.000 2.719 327 Q HA 0.263 4.603 4.340 -0.000 0.000 0.376 327 Q C 0.691 176.615 176.000 -0.126 0.000 0.856 327 Q CA -0.039 55.723 55.803 -0.068 0.000 1.038 327 Q CB 0.806 29.522 28.738 -0.036 0.000 1.418 327 Q HN 0.303 nan 8.270 nan 0.000 0.395 328 S N 0.074 115.668 115.700 -0.177 0.000 2.359 328 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 328 S C 1.942 176.432 174.600 -0.183 0.000 1.039 328 S CA 2.138 60.184 58.200 -0.257 0.000 1.042 328 S CB -0.111 62.941 63.200 -0.245 0.000 0.915 328 S HN 0.683 nan 8.310 nan 0.000 0.439 329 T N 1.656 116.137 114.554 -0.121 0.000 2.653 329 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 329 T C 1.328 175.979 174.700 -0.081 0.000 1.037 329 T CA 2.313 64.360 62.100 -0.087 0.000 1.159 329 T CB -0.622 68.210 68.868 -0.060 0.000 0.859 329 T HN 0.537 nan 8.240 nan 0.000 0.449 330 K N 0.895 121.249 120.400 -0.077 0.000 2.862 330 K HA 0.610 4.930 4.320 -0.000 0.000 0.229 330 K C -0.077 176.487 176.600 -0.060 0.000 1.107 330 K CA 0.140 56.394 56.287 -0.055 0.000 1.222 330 K CB -0.269 32.210 32.500 -0.034 0.000 1.067 330 K HN 0.427 nan 8.250 nan 0.000 0.464 331 V N 0.849 120.703 119.914 -0.100 0.000 2.487 331 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 331 V C -2.845 173.207 176.094 -0.070 0.000 1.028 331 V CA -2.801 59.435 62.300 -0.106 0.000 0.860 331 V CB 2.141 33.788 31.823 -0.293 0.000 0.991 331 V HN 0.318 nan 8.190 nan 0.000 0.427 332 P HA -0.061 nan 4.420 nan 0.000 0.260 332 P C -0.053 177.236 177.300 -0.017 0.000 1.147 332 P CA 0.664 63.764 63.100 -0.001 0.000 0.758 332 P CB 0.211 31.931 31.700 0.033 0.000 0.744 333 Q N 0.924 120.711 119.800 -0.022 0.000 2.265 333 Q HA -0.005 4.335 4.340 -0.000 0.000 0.217 333 Q C 0.572 176.561 176.000 -0.018 0.000 0.916 333 Q CA 0.242 56.028 55.803 -0.028 0.000 0.948 333 Q CB -0.306 28.414 28.738 -0.029 0.000 1.020 333 Q HN 0.460 nan 8.270 nan 0.000 0.462 334 T N 1.782 116.330 114.554 -0.009 0.000 2.822 334 T HA 0.086 4.436 4.350 -0.000 0.000 0.288 334 T C -2.395 172.297 174.700 -0.013 0.000 0.991 334 T CA -1.196 60.900 62.100 -0.007 0.000 1.176 334 T CB 0.479 69.345 68.868 -0.003 0.000 0.951 334 T HN 0.001 nan 8.240 nan 0.000 0.526 335 P HA 0.233 nan 4.420 nan 0.000 0.268 335 P C -0.892 176.412 177.300 0.006 0.000 1.208 335 P CA -0.536 62.560 63.100 -0.005 0.000 0.777 335 P CB 0.403 32.101 31.700 -0.005 0.000 0.875 336 L N 2.430 123.656 121.223 0.005 0.000 2.381 336 L HA 0.258 4.598 4.340 -0.000 0.000 0.268 336 L C 1.107 178.032 176.870 0.091 0.000 0.997 336 L CA -0.537 54.300 54.840 -0.006 0.000 0.818 336 L CB 0.929 42.922 42.059 -0.110 0.000 1.310 336 L HN 0.456 nan 8.230 nan 0.000 0.416 337 H N 0.413 119.392 119.070 -0.152 0.000 2.559 337 H HA -0.018 4.538 4.556 -0.000 0.000 0.273 337 H C 1.382 176.650 175.328 -0.100 0.000 1.000 337 H CA 0.755 56.740 56.048 -0.106 0.000 1.195 337 H CB -0.323 29.383 29.762 -0.093 0.000 1.368 337 H HN 0.643 nan 8.280 nan 0.000 0.592 338 T N 0.191 114.733 114.554 -0.021 0.000 2.270 338 T HA -0.343 4.007 4.350 -0.000 0.000 0.212 338 T C 2.283 176.963 174.700 -0.033 0.000 1.575 338 T CA 2.396 64.452 62.100 -0.074 0.000 1.106 338 T CB -0.844 67.964 68.868 -0.099 0.000 0.844 338 T HN 0.411 nan 8.240 nan 0.000 0.414 339 S N 1.377 117.064 115.700 -0.021 0.000 2.393 339 S HA -0.275 4.195 4.470 -0.000 0.000 0.235 339 S C 2.151 176.754 174.600 0.005 0.000 1.061 339 S CA 2.121 60.319 58.200 -0.005 0.000 1.129 339 S CB -0.483 62.715 63.200 -0.004 0.000 1.011 339 S HN 0.428 nan 8.310 nan 0.000 0.436 340 R N 0.475 120.976 120.500 0.002 0.000 2.132 340 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 340 R C 2.365 178.687 176.300 0.037 0.000 1.125 340 R CA 1.885 57.991 56.100 0.010 0.000 0.914 340 R CB -1.227 29.067 30.300 -0.009 0.000 0.845 340 R HN 0.343 nan 8.270 nan 0.000 0.431 341 V N 1.045 120.997 119.914 0.064 0.000 2.252 341 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 341 V C 2.255 178.401 176.094 0.086 0.000 1.056 341 V CA 1.903 64.265 62.300 0.103 0.000 1.022 341 V CB -0.784 31.142 31.823 0.171 0.000 0.641 341 V HN 0.237 nan 8.190 nan 0.000 0.445 342 L N 0.061 121.309 121.223 0.041 0.000 2.137 342 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 342 L C 2.400 179.295 176.870 0.042 0.000 1.085 342 L CA 2.125 56.972 54.840 0.012 0.000 0.760 342 L CB -0.707 41.327 42.059 -0.042 0.000 0.893 342 L HN 0.338 nan 8.230 nan 0.000 0.434 343 K N -1.391 119.034 120.400 0.042 0.000 2.361 343 K HA -0.100 4.220 4.320 -0.000 0.000 0.196 343 K C 1.819 178.449 176.600 0.050 0.000 1.039 343 K CA 0.446 56.760 56.287 0.045 0.000 1.001 343 K CB 0.275 32.795 32.500 0.033 0.000 0.795 343 K HN 0.219 nan 8.250 nan 0.000 0.495 344 E N 0.536 120.772 120.200 0.059 0.000 2.158 344 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 344 E C -0.099 176.541 176.600 0.066 0.000 0.982 344 E CA 0.858 57.293 56.400 0.058 0.000 0.823 344 E CB 0.309 30.045 29.700 0.061 0.000 0.766 344 E HN 0.190 nan 8.360 nan 0.000 0.468 345 D N 0.000 120.452 120.400 0.086 0.000 6.856 345 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 345 D CA 0.000 54.052 54.000 0.087 0.000 0.868 345 D CB 0.000 40.871 40.800 0.119 0.000 0.688 345 D HN 0.000 nan 8.370 nan 0.000 0.683