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 2dgk_1_E DATA FIRST_RESID 29 DATA SEQUENCE SKRFPLHEMR DDVAFQIIND ELYLDGNARQ NLATFCQTWD DENVHKLMDL DATA SEQUENCE SINKNWIDKE EYPQSAAIDL RCVNMVADLW HAPAPKNGQA VGTNTIGSSE DATA SEQUENCE ACMLGGMAMK WRWRKRMEAA GKPTDKPNLV CGPVQICWHK FARYWDVELR DATA SEQUENCE EIPMRPGQLF MDPKRMIEAC DENTIGVVPT FGVTYTGNYE FPQPLHDALD DATA SEQUENCE KFQADTGIDI DMHIDAASGG FLAPFVAPDI VWDFRLPRVK SISASGHKFG DATA SEQUENCE LAPLGCGWVI WRDEEALPQE LVFNVDYLGG QIGTFAINFS RPAGQVIAQY DATA SEQUENCE YEFLRLGREG YTKVQNASYQ VAAYLADEIA KLGPYEFICT GRPDEGIPAV DATA SEQUENCE CFKLKDGEDP GYTLYDLSER LRLRGWQVPA FTLGGEATDI VVMRIMCRRG DATA SEQUENCE FEMDFAELLL EDYKASLKYL SDHPKLQGIA QQNSFKHT 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.586 174.600 -0.023 0.000 1.055 29 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 29 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 30 K N 1.519 121.912 120.400 -0.010 0.000 2.287 30 K HA 0.388 5.119 4.320 0.685 0.000 0.199 30 K C 0.706 177.314 176.600 0.013 0.000 1.061 30 K CA 0.263 56.550 56.287 -0.001 0.000 0.976 30 K CB 0.289 32.790 32.500 0.003 0.000 0.898 30 K HN 0.198 nan 8.250 nan 0.000 0.492 31 R N -0.111 120.402 120.500 0.021 0.000 2.532 31 R HA 0.150 4.901 4.340 0.685 0.000 0.272 31 R C -0.454 175.889 176.300 0.072 0.000 1.032 31 R CA -0.797 55.337 56.100 0.057 0.000 1.089 31 R CB 0.263 30.595 30.300 0.053 0.000 1.098 31 R HN 0.004 nan 8.270 nan 0.000 0.526 32 F N 2.663 122.602 119.950 -0.018 0.000 2.578 32 F HA 0.103 5.041 4.527 0.685 0.000 0.381 32 F C -1.453 174.333 175.800 -0.024 0.000 1.069 32 F CA -1.176 56.812 58.000 -0.020 0.000 1.231 32 F CB 0.273 39.260 39.000 -0.022 0.000 1.086 32 F HN 0.273 nan 8.300 nan 0.000 0.564 33 P HA -0.054 nan 4.420 nan 0.000 0.265 33 P C 0.307 177.642 177.300 0.059 0.000 1.193 33 P CA -0.074 62.987 63.100 -0.065 0.000 0.765 33 P CB 0.727 32.333 31.700 -0.157 0.000 0.823 34 L N 3.298 124.517 121.223 -0.006 0.000 2.102 34 L HA 0.060 4.811 4.340 0.685 0.000 0.202 34 L C 0.786 177.515 176.870 -0.235 0.000 1.076 34 L CA 1.617 56.378 54.840 -0.131 0.000 0.761 34 L CB -0.495 41.401 42.059 -0.273 0.000 0.921 34 L HN 0.381 nan 8.230 nan 0.000 0.444 35 H N 0.449 119.544 119.070 0.041 0.000 2.525 35 H HA 0.337 5.304 4.556 0.685 0.000 0.340 35 H C -0.382 174.959 175.328 0.021 0.000 1.168 35 H CA -0.509 55.557 56.048 0.030 0.000 1.247 35 H CB 0.940 30.713 29.762 0.018 0.000 1.568 35 H HN 0.318 nan 8.280 nan 0.000 0.536 36 E N 1.433 121.732 120.200 0.166 0.000 2.312 36 E HA 0.421 5.182 4.350 0.685 0.000 0.259 36 E C -0.486 176.155 176.600 0.068 0.000 1.122 36 E CA -0.708 55.745 56.400 0.089 0.000 0.922 36 E CB 1.906 31.651 29.700 0.074 0.000 1.109 36 E HN 0.419 nan 8.360 nan 0.000 0.442 37 M N 0.358 119.982 119.600 0.041 0.000 2.593 37 M HA 0.391 5.282 4.480 0.685 0.000 0.290 37 M C -1.079 175.237 176.300 0.026 0.000 1.244 37 M CA -0.819 54.498 55.300 0.028 0.000 0.857 37 M CB 2.343 34.954 32.600 0.019 0.000 1.738 37 M HN 0.487 nan 8.290 nan 0.000 0.461 38 R N 1.688 122.202 120.500 0.023 0.000 2.570 38 R HA 0.021 4.772 4.340 0.685 0.000 0.277 38 R C 0.069 176.390 176.300 0.035 0.000 1.039 38 R CA -0.013 56.102 56.100 0.025 0.000 1.065 38 R CB 0.155 30.468 30.300 0.022 0.000 0.964 38 R HN 0.642 nan 8.270 nan 0.000 0.428 39 D N 1.671 122.091 120.400 0.034 0.000 2.126 39 D HA -0.203 4.848 4.640 0.685 0.000 0.190 39 D C 0.863 177.209 176.300 0.077 0.000 1.001 39 D CA 1.577 55.603 54.000 0.044 0.000 0.841 39 D CB 0.009 40.822 40.800 0.022 0.000 0.949 39 D HN 0.547 nan 8.370 nan 0.000 0.446 40 D N -0.243 120.196 120.400 0.065 0.000 2.264 40 D HA -0.061 4.990 4.640 0.685 0.000 0.208 40 D C 2.126 178.507 176.300 0.136 0.000 0.966 40 D CA 0.277 54.341 54.000 0.106 0.000 0.864 40 D CB -0.048 40.787 40.800 0.059 0.000 0.933 40 D HN 0.138 nan 8.370 nan 0.000 0.499 41 V N 1.370 121.333 119.914 0.082 0.000 2.379 41 V HA -0.145 4.386 4.120 0.685 0.000 0.245 41 V C 2.566 178.693 176.094 0.055 0.000 1.044 41 V CA 1.519 63.854 62.300 0.059 0.000 1.036 41 V CB -0.626 31.216 31.823 0.032 0.000 0.664 41 V HN 0.158 nan 8.190 nan 0.000 0.453 42 A N -0.188 122.669 122.820 0.062 0.000 1.908 42 A HA -0.258 4.473 4.320 0.685 0.000 0.218 42 A C 2.121 179.738 177.584 0.055 0.000 1.181 42 A CA 2.132 54.195 52.037 0.043 0.000 0.627 42 A CB -0.740 18.287 19.000 0.044 0.000 0.818 42 A HN 0.526 nan 8.150 nan 0.000 0.445 43 F N 0.627 120.570 119.950 -0.012 0.000 2.102 43 F HA -0.205 4.733 4.527 0.685 0.000 0.298 43 F C 2.524 178.323 175.800 -0.002 0.000 1.105 43 F CA 2.274 60.268 58.000 -0.011 0.000 1.239 43 F CB -0.293 38.701 39.000 -0.009 0.000 0.991 43 F HN 0.358 nan 8.300 nan 0.000 0.474 44 Q N 1.089 120.892 119.800 0.006 0.000 2.096 44 Q HA -0.219 4.532 4.340 0.685 0.000 0.204 44 Q C 2.313 178.234 176.000 -0.132 0.000 0.982 44 Q CA 2.367 58.130 55.803 -0.067 0.000 0.850 44 Q CB -0.590 28.180 28.738 0.054 0.000 0.901 44 Q HN 0.640 nan 8.270 nan 0.000 0.422 45 I N 0.330 120.844 120.570 -0.093 0.000 2.142 45 I HA -0.304 4.277 4.170 0.685 0.000 0.240 45 I C 2.465 178.509 176.117 -0.122 0.000 1.078 45 I CA 1.081 62.332 61.300 -0.082 0.000 1.343 45 I CB -0.276 37.691 38.000 -0.054 0.000 1.046 45 I HN 0.162 nan 8.210 nan 0.000 0.405 46 I N 0.628 121.094 120.570 -0.174 0.000 2.252 46 I HA -0.295 4.286 4.170 0.685 0.000 0.245 46 I C 2.331 178.291 176.117 -0.262 0.000 1.102 46 I CA 1.473 62.657 61.300 -0.192 0.000 1.385 46 I CB -0.550 37.341 38.000 -0.182 0.000 1.064 46 I HN 0.302 nan 8.210 nan 0.000 0.414 47 N N 1.241 119.667 118.700 -0.456 0.000 2.069 47 N HA -0.241 4.910 4.740 0.685 0.000 0.191 47 N C 1.479 176.905 175.510 -0.140 0.000 1.031 47 N CA 1.872 54.643 53.050 -0.464 0.000 0.852 47 N CB -0.103 37.931 38.487 -0.755 0.000 1.018 47 N HN 0.190 nan 8.380 nan 0.000 0.423 48 D N 0.160 120.547 120.400 -0.022 0.000 2.144 48 D HA -0.118 4.933 4.640 0.685 0.000 0.199 48 D C 1.647 178.044 176.300 0.161 0.000 0.984 48 D CA 0.872 54.969 54.000 0.162 0.000 0.834 48 D CB -0.251 40.567 40.800 0.031 0.000 0.955 48 D HN 0.535 nan 8.370 nan 0.000 0.465 49 E N 0.205 120.413 120.200 0.014 0.000 2.106 49 E HA -0.076 4.685 4.350 0.685 0.000 0.192 49 E C 2.235 178.826 176.600 -0.015 0.000 0.984 49 E CA 0.316 56.713 56.400 -0.005 0.000 0.806 49 E CB -0.077 29.594 29.700 -0.049 0.000 0.750 49 E HN 0.290 nan 8.360 nan 0.000 0.458 50 L N 0.240 121.408 121.223 -0.092 0.000 2.353 50 L HA -0.175 4.576 4.340 0.685 0.000 0.220 50 L C 1.729 178.494 176.870 -0.175 0.000 1.133 50 L CA 0.786 55.527 54.840 -0.164 0.000 0.798 50 L CB -0.431 41.476 42.059 -0.253 0.000 0.922 50 L HN 0.199 nan 8.230 nan 0.000 0.445 51 Y N -0.330 119.926 120.300 -0.073 0.000 2.574 51 Y HA -0.141 4.820 4.550 0.685 0.000 0.294 51 Y C 2.179 178.046 175.900 -0.055 0.000 1.142 51 Y CA 0.602 58.666 58.100 -0.059 0.000 1.314 51 Y CB -0.314 38.113 38.460 -0.056 0.000 0.991 51 Y HN 0.160 nan 8.280 nan 0.000 0.555 52 L N -0.719 120.542 121.223 0.063 0.000 2.395 52 L HA -0.077 4.674 4.340 0.685 0.000 0.218 52 L C 0.273 177.134 176.870 -0.014 0.000 1.130 52 L CA 0.343 55.194 54.840 0.019 0.000 0.826 52 L CB -0.256 41.802 42.059 -0.001 0.000 0.941 52 L HN 0.062 nan 8.230 nan 0.000 0.451 53 D N 0.221 120.598 120.400 -0.038 0.000 2.339 53 D HA 0.277 5.328 4.640 0.685 0.000 0.245 53 D C 0.427 176.700 176.300 -0.044 0.000 1.115 53 D CA 0.181 54.147 54.000 -0.056 0.000 0.917 53 D CB 1.408 42.159 40.800 -0.083 0.000 1.192 53 D HN 0.031 nan 8.370 nan 0.000 0.428 54 G N -0.078 108.695 108.800 -0.045 0.000 2.580 54 G HA2 0.201 4.572 3.960 0.685 0.000 0.278 54 G HA3 0.201 4.572 3.960 0.685 0.000 0.278 54 G C 0.679 175.554 174.900 -0.042 0.000 1.212 54 G CA -0.518 44.560 45.100 -0.037 0.000 0.939 54 G HN 0.548 nan 8.290 nan 0.000 0.513 55 N N -1.728 116.951 118.700 -0.035 0.000 2.205 55 N HA 0.301 5.452 4.740 0.685 0.000 0.201 55 N C 1.272 176.765 175.510 -0.028 0.000 1.128 55 N CA 0.958 53.989 53.050 -0.033 0.000 0.867 55 N CB 0.650 39.123 38.487 -0.022 0.000 0.996 55 N HN 1.110 nan 8.380 nan 0.000 0.503 56 A N -0.212 122.590 122.820 -0.030 0.000 3.100 56 A HA -0.329 4.402 4.320 0.685 0.000 0.268 56 A C 1.643 179.212 177.584 -0.026 0.000 1.227 56 A CA 1.458 53.480 52.037 -0.024 0.000 0.967 56 A CB -1.766 17.220 19.000 -0.023 0.000 1.066 56 A HN 0.314 nan 8.150 nan 0.000 0.787 57 R N -0.432 120.053 120.500 -0.025 0.000 2.120 57 R HA -0.084 4.667 4.340 0.685 0.000 0.234 57 R C 1.710 177.999 176.300 -0.020 0.000 1.123 57 R CA 1.756 57.843 56.100 -0.021 0.000 0.975 57 R CB -0.404 29.897 30.300 0.002 0.000 0.866 57 R HN 0.885 nan 8.270 nan 0.000 0.446 58 Q N 0.356 120.120 119.800 -0.060 0.000 2.280 58 Q HA 0.081 4.832 4.340 0.685 0.000 0.201 58 Q C -0.074 175.984 176.000 0.096 0.000 0.890 58 Q CA -0.295 55.464 55.803 -0.073 0.000 0.947 58 Q CB 0.320 28.785 28.738 -0.456 0.000 1.081 58 Q HN 0.112 nan 8.270 nan 0.000 0.502 59 N N 1.223 119.938 118.700 0.025 0.000 2.406 59 N HA 0.086 5.237 4.740 0.685 0.000 0.251 59 N C -0.170 175.326 175.510 -0.024 0.000 1.069 59 N CA 0.093 53.165 53.050 0.036 0.000 0.947 59 N CB 0.692 39.192 38.487 0.021 0.000 1.111 59 N HN 0.227 nan 8.380 nan 0.000 0.497 60 L N 2.705 123.916 121.223 -0.019 0.000 2.791 60 L HA 0.276 5.027 4.340 0.685 0.000 0.239 60 L C 1.556 178.372 176.870 -0.090 0.000 1.203 60 L CA -0.139 54.615 54.840 -0.144 0.000 1.002 60 L CB 0.141 42.080 42.059 -0.201 0.000 1.295 60 L HN 0.506 nan 8.230 nan 0.000 0.504 61 A N -0.880 121.933 122.820 -0.011 0.000 1.973 61 A HA 0.066 4.797 4.320 0.685 0.000 0.210 61 A C 1.319 178.917 177.584 0.024 0.000 1.200 61 A CA 0.485 52.543 52.037 0.034 0.000 0.707 61 A CB 0.075 19.156 19.000 0.135 0.000 0.862 61 A HN 0.237 nan 8.150 nan 0.000 0.461 62 T N -1.458 113.133 114.554 0.062 0.000 2.899 62 T HA 0.385 5.146 4.350 0.685 0.000 0.295 62 T C 0.330 175.014 174.700 -0.027 0.000 1.033 62 T CA -0.124 62.048 62.100 0.121 0.000 1.084 62 T CB 0.102 69.047 68.868 0.129 0.000 0.979 62 T HN 0.182 nan 8.240 nan 0.000 0.532 63 F N 0.969 120.796 119.950 -0.205 0.000 2.656 63 F HA 0.291 5.228 4.527 0.684 0.000 0.291 63 F C 1.720 177.339 175.800 -0.302 0.000 1.122 63 F CA -0.561 57.271 58.000 -0.280 0.000 1.427 63 F CB -0.205 38.595 39.000 -0.334 0.000 1.125 63 F HN 0.433 nan 8.300 nan 0.000 0.583 64 C N 1.907 121.199 119.300 -0.012 0.000 2.652 64 C HA 0.173 5.044 4.460 0.685 0.000 0.412 64 C C 0.724 175.676 174.990 -0.062 0.000 1.294 64 C CA -1.169 57.822 59.018 -0.044 0.000 2.127 64 C CB -0.071 27.616 27.740 -0.088 0.000 2.691 64 C HN 0.217 nan 8.230 nan 0.000 0.615 65 Q N 1.526 121.306 119.800 -0.033 0.000 2.286 65 Q HA 0.102 4.853 4.340 0.685 0.000 0.290 65 Q C 1.066 177.074 176.000 0.013 0.000 1.049 65 Q CA 0.831 56.633 55.803 -0.002 0.000 0.923 65 Q CB 0.480 29.246 28.738 0.046 0.000 1.183 65 Q HN 1.000 nan 8.270 nan 0.000 0.383 66 T N -2.384 112.200 114.554 0.050 0.000 3.144 66 T HA 0.138 4.899 4.350 0.685 0.000 0.290 66 T C -0.185 174.592 174.700 0.128 0.000 0.966 66 T CA -0.571 61.559 62.100 0.051 0.000 0.907 66 T CB 0.018 68.896 68.868 0.016 0.000 1.152 66 T HN 0.450 nan 8.240 nan 0.000 0.532 67 W N 2.893 124.173 121.300 -0.033 0.000 2.376 67 W HA 0.570 5.642 4.660 0.685 0.000 0.322 67 W C -1.166 175.368 176.519 0.025 0.000 1.160 67 W CA -0.764 56.572 57.345 -0.014 0.000 1.218 67 W CB 0.845 30.292 29.460 -0.022 0.000 1.205 67 W HN 0.015 nan 8.180 nan 0.000 0.559 68 D N 4.036 124.097 120.400 -0.565 0.000 2.193 68 D HA 0.079 5.130 4.640 0.685 0.000 0.244 68 D C -1.221 174.565 176.300 -0.857 0.000 1.064 68 D CA -0.067 53.665 54.000 -0.446 0.000 0.845 68 D CB 1.703 42.366 40.800 -0.228 0.000 1.148 68 D HN 0.268 nan 8.370 nan 0.000 0.464 69 D N 1.692 121.843 120.400 -0.416 0.000 2.481 69 D HA 0.024 5.075 4.640 0.685 0.000 0.246 69 D C 0.781 177.008 176.300 -0.120 0.000 1.109 69 D CA -0.422 53.360 54.000 -0.364 0.000 0.845 69 D CB 1.597 42.336 40.800 -0.102 0.000 1.160 69 D HN 0.383 nan 8.370 nan 0.000 0.534 70 E N 3.033 123.119 120.200 -0.190 0.000 2.130 70 E HA -0.248 4.513 4.350 0.685 0.000 0.196 70 E C 0.871 177.413 176.600 -0.095 0.000 0.998 70 E CA 1.198 57.504 56.400 -0.157 0.000 0.806 70 E CB 0.298 29.907 29.700 -0.153 0.000 0.738 70 E HN 0.386 nan 8.360 nan 0.000 0.459 71 N N -0.031 118.587 118.700 -0.137 0.000 2.188 71 N HA -0.124 5.027 4.740 0.685 0.000 0.184 71 N C 1.869 177.171 175.510 -0.347 0.000 1.018 71 N CA 1.040 53.925 53.050 -0.275 0.000 0.858 71 N CB -0.244 37.978 38.487 -0.441 0.000 0.989 71 N HN 0.069 nan 8.380 nan 0.000 0.426 72 V N 1.505 121.261 119.914 -0.262 0.000 2.343 72 V HA -0.209 4.322 4.120 0.685 0.000 0.247 72 V C 2.116 178.134 176.094 -0.125 0.000 1.051 72 V CA 1.412 63.598 62.300 -0.190 0.000 1.036 72 V CB -0.618 31.168 31.823 -0.060 0.000 0.654 72 V HN 0.433 nan 8.190 nan 0.000 0.451 73 H N 0.305 119.281 119.070 -0.157 0.000 2.353 73 H HA -0.138 4.829 4.556 0.685 0.000 0.300 73 H C 2.428 177.689 175.328 -0.112 0.000 1.090 73 H CA 1.730 57.704 56.048 -0.123 0.000 1.327 73 H CB 0.129 29.818 29.762 -0.122 0.000 1.383 73 H HN 0.433 nan 8.280 nan 0.000 0.508 74 K N 0.478 120.875 120.400 -0.004 0.000 2.057 74 K HA -0.073 4.658 4.320 0.685 0.000 0.206 74 K C 2.407 178.970 176.600 -0.062 0.000 1.050 74 K CA 0.643 56.905 56.287 -0.041 0.000 0.935 74 K CB 0.009 32.472 32.500 -0.062 0.000 0.715 74 K HN 0.165 nan 8.250 nan 0.000 0.439 75 L N 0.474 121.635 121.223 -0.102 0.000 2.046 75 L HA -0.181 4.570 4.340 0.685 0.000 0.208 75 L C 2.570 179.404 176.870 -0.061 0.000 1.077 75 L CA 0.843 55.633 54.840 -0.082 0.000 0.747 75 L CB -0.336 41.655 42.059 -0.113 0.000 0.896 75 L HN 0.230 nan 8.230 nan 0.000 0.432 76 M N -0.559 118.993 119.600 -0.081 0.000 2.117 76 M HA -0.235 4.656 4.480 0.685 0.000 0.262 76 M C 1.943 178.205 176.300 -0.064 0.000 1.065 76 M CA 1.717 56.968 55.300 -0.082 0.000 1.114 76 M CB -1.147 31.375 32.600 -0.130 0.000 1.361 76 M HN 0.223 nan 8.290 nan 0.000 0.408 77 D N 0.382 120.751 120.400 -0.053 0.000 2.144 77 D HA -0.119 4.932 4.640 0.685 0.000 0.199 77 D C 2.038 178.321 176.300 -0.029 0.000 0.984 77 D CA 0.985 54.964 54.000 -0.035 0.000 0.834 77 D CB 0.012 40.800 40.800 -0.020 0.000 0.955 77 D HN 0.315 nan 8.370 nan 0.000 0.465 78 L N -0.381 120.826 121.223 -0.027 0.000 2.291 78 L HA 0.000 4.751 4.340 0.685 0.000 0.214 78 L C 1.685 178.545 176.870 -0.016 0.000 1.120 78 L CA 0.706 55.538 54.840 -0.014 0.000 0.799 78 L CB 0.021 42.076 42.059 -0.008 0.000 0.925 78 L HN -0.023 nan 8.230 nan 0.000 0.446 79 S N -0.745 114.935 115.700 -0.033 0.000 2.557 79 S HA 0.133 5.014 4.470 0.685 0.000 0.223 79 S C 1.669 176.225 174.600 -0.073 0.000 0.969 79 S CA -0.267 57.902 58.200 -0.052 0.000 0.927 79 S CB 0.194 63.368 63.200 -0.044 0.000 0.806 79 S HN 0.293 nan 8.310 nan 0.000 0.489 80 I N 2.203 122.740 120.570 -0.056 0.000 2.315 80 I HA -0.250 4.331 4.170 0.685 0.000 0.251 80 I C 0.836 176.913 176.117 -0.066 0.000 1.125 80 I CA 1.329 62.596 61.300 -0.055 0.000 1.392 80 I CB 0.101 38.079 38.000 -0.037 0.000 1.065 80 I HN 0.208 nan 8.210 nan 0.000 0.424 81 N N 0.867 119.522 118.700 -0.074 0.000 2.203 81 N HA 0.100 5.252 4.740 0.685 0.000 0.207 81 N C -0.370 174.977 175.510 -0.272 0.000 1.130 81 N CA 0.142 53.139 53.050 -0.088 0.000 0.861 81 N CB 0.277 38.761 38.487 -0.004 0.000 1.005 81 N HN 0.313 nan 8.380 nan 0.000 0.507 82 K N 1.657 121.829 120.400 -0.380 0.000 2.338 82 K HA 0.103 4.834 4.320 0.685 0.000 0.290 82 K C -0.104 176.101 176.600 -0.658 0.000 1.069 82 K CA -0.309 55.476 56.287 -0.837 0.000 0.941 82 K CB 0.325 32.573 32.500 -0.420 0.000 1.023 82 K HN -0.090 nan 8.250 nan 0.000 0.477 83 N N 2.797 120.965 118.700 -0.887 0.000 2.401 83 N HA -0.035 5.116 4.740 0.685 0.000 0.255 83 N C 0.355 175.827 175.510 -0.064 0.000 1.110 83 N CA -0.389 52.515 53.050 -0.244 0.000 0.949 83 N CB 0.368 38.842 38.487 -0.023 0.000 1.110 83 N HN 0.628 nan 8.380 nan 0.000 0.490 84 W N 4.872 126.073 121.300 -0.164 0.000 2.331 84 W HA -0.153 4.917 4.660 0.684 0.000 0.291 84 W C 1.393 177.854 176.519 -0.097 0.000 1.214 84 W CA 0.795 58.073 57.345 -0.112 0.000 1.228 84 W CB -0.051 29.346 29.460 -0.105 0.000 1.135 84 W HN 0.637 nan 8.180 nan 0.000 0.537 85 I N 0.352 120.870 120.570 -0.088 0.000 3.226 85 I HA -0.025 4.556 4.170 0.685 0.000 0.277 85 I C 0.554 176.558 176.117 -0.188 0.000 1.243 85 I CA 0.917 62.007 61.300 -0.349 0.000 1.459 85 I CB -0.433 37.241 38.000 -0.543 0.000 1.093 85 I HN -0.234 nan 8.210 nan 0.000 0.453 86 D N 0.516 120.897 120.400 -0.032 0.000 2.563 86 D HA 0.047 5.098 4.640 0.685 0.000 0.222 86 D C 1.180 177.481 176.300 0.002 0.000 1.145 86 D CA 0.004 54.076 54.000 0.119 0.000 1.001 86 D CB 0.530 41.487 40.800 0.260 0.000 1.049 86 D HN -0.060 nan 8.370 nan 0.000 0.515 87 K N 0.846 121.050 120.400 -0.327 0.000 2.360 87 K HA -0.117 4.614 4.320 0.685 0.000 0.201 87 K C 1.614 178.027 176.600 -0.312 0.000 1.046 87 K CA 0.622 56.622 56.287 -0.479 0.000 0.945 87 K CB 0.146 32.079 32.500 -0.946 0.000 0.750 87 K HN 0.459 nan 8.250 nan 0.000 0.464 88 E N 0.154 120.243 120.200 -0.184 0.000 2.051 88 E HA -0.175 4.586 4.350 0.685 0.000 0.189 88 E C 1.608 178.126 176.600 -0.135 0.000 0.979 88 E CA 0.917 57.271 56.400 -0.077 0.000 0.803 88 E CB 0.133 29.884 29.700 0.085 0.000 0.761 88 E HN 0.177 nan 8.360 nan 0.000 0.451 89 E N -0.598 119.473 120.200 -0.216 0.000 2.230 89 E HA -0.081 4.680 4.350 0.685 0.000 0.192 89 E C -0.309 175.852 176.600 -0.731 0.000 0.987 89 E CA 0.758 56.855 56.400 -0.506 0.000 0.841 89 E CB 0.140 29.419 29.700 -0.702 0.000 0.783 89 E HN 0.275 nan 8.360 nan 0.000 0.481 90 Y N 0.269 120.537 120.300 -0.053 0.000 2.638 90 Y HA 0.311 5.272 4.550 0.685 0.000 0.367 90 Y C -1.827 174.020 175.900 -0.088 0.000 1.001 90 Y CA -2.260 55.807 58.100 -0.055 0.000 1.133 90 Y CB 1.082 39.516 38.460 -0.042 0.000 1.199 90 Y HN 0.086 nan 8.280 nan 0.000 0.642 91 P HA -0.213 nan 4.420 nan 0.000 0.217 91 P C 1.405 178.685 177.300 -0.034 0.000 1.150 91 P CA 1.305 64.369 63.100 -0.059 0.000 0.832 91 P CB 0.693 32.352 31.700 -0.070 0.000 0.787 92 Q N 0.465 120.266 119.800 0.002 0.000 2.123 92 Q HA -0.036 4.715 4.340 0.685 0.000 0.199 92 Q C 2.371 178.372 176.000 0.001 0.000 0.966 92 Q CA 1.605 57.409 55.803 0.002 0.000 0.845 92 Q CB -1.029 27.723 28.738 0.023 0.000 0.907 92 Q HN 0.078 nan 8.270 nan 0.000 0.439 93 S N 0.041 115.763 115.700 0.037 0.000 2.368 93 S HA -0.151 4.730 4.470 0.685 0.000 0.225 93 S C 1.869 176.468 174.600 -0.001 0.000 1.030 93 S CA 1.044 59.266 58.200 0.038 0.000 0.999 93 S CB -0.524 62.714 63.200 0.064 0.000 0.844 93 S HN 0.596 nan 8.310 nan 0.000 0.459 94 A N 1.465 124.255 122.820 -0.049 0.000 1.898 94 A HA 0.134 4.865 4.320 0.685 0.000 0.216 94 A C 2.349 179.885 177.584 -0.080 0.000 1.181 94 A CA 1.666 53.632 52.037 -0.118 0.000 0.620 94 A CB -1.053 17.832 19.000 -0.191 0.000 0.819 94 A HN 0.511 nan 8.150 nan 0.000 0.442 95 A N -0.025 122.752 122.820 -0.072 0.000 1.902 95 A HA -0.083 4.648 4.320 0.685 0.000 0.217 95 A C 2.110 179.632 177.584 -0.104 0.000 1.181 95 A CA 1.519 53.513 52.037 -0.072 0.000 0.623 95 A CB -0.604 18.359 19.000 -0.062 0.000 0.818 95 A HN 0.493 nan 8.150 nan 0.000 0.443 96 I N -0.355 120.132 120.570 -0.137 0.000 2.286 96 I HA -0.229 4.352 4.170 0.685 0.000 0.248 96 I C 2.263 178.302 176.117 -0.130 0.000 1.115 96 I CA 1.666 62.792 61.300 -0.289 0.000 1.392 96 I CB -0.342 37.499 38.000 -0.265 0.000 1.065 96 I HN 0.328 nan 8.210 nan 0.000 0.418 97 D N 1.183 121.604 120.400 0.035 0.000 2.097 97 D HA -0.164 4.887 4.640 0.685 0.000 0.195 97 D C 2.267 178.681 176.300 0.190 0.000 0.989 97 D CA 1.407 55.535 54.000 0.215 0.000 0.827 97 D CB -0.104 40.851 40.800 0.259 0.000 0.966 97 D HN 0.228 nan 8.370 nan 0.000 0.456 98 L N -0.117 121.156 121.223 0.083 0.000 2.083 98 L HA -0.120 4.631 4.340 0.685 0.000 0.209 98 L C 2.732 179.628 176.870 0.045 0.000 1.083 98 L CA 1.001 55.884 54.840 0.071 0.000 0.752 98 L CB -0.296 41.776 42.059 0.022 0.000 0.899 98 L HN 0.028 nan 8.230 nan 0.000 0.433 99 R N -1.044 119.450 120.500 -0.009 0.000 2.081 99 R HA -0.140 4.611 4.340 0.685 0.000 0.235 99 R C 2.421 178.754 176.300 0.055 0.000 1.131 99 R CA 1.583 57.681 56.100 -0.004 0.000 0.960 99 R CB -0.693 29.548 30.300 -0.098 0.000 0.856 99 R HN 0.394 nan 8.270 nan 0.000 0.436 100 C N 0.107 119.456 119.300 0.082 0.000 2.429 100 C HA -0.071 4.800 4.460 0.685 0.000 0.277 100 C C 2.731 177.618 174.990 -0.172 0.000 1.262 100 C CA 0.476 59.535 59.018 0.068 0.000 1.733 100 C CB -0.643 27.137 27.740 0.067 0.000 2.010 100 C HN 0.295 nan 8.230 nan 0.000 0.483 101 V N 1.907 121.802 119.914 -0.031 0.000 2.287 101 V HA -0.242 4.289 4.120 0.685 0.000 0.248 101 V C 2.259 178.317 176.094 -0.061 0.000 1.053 101 V CA 2.174 64.481 62.300 0.012 0.000 1.027 101 V CB -0.718 31.224 31.823 0.199 0.000 0.646 101 V HN 0.540 nan 8.190 nan 0.000 0.447 102 N N -0.208 118.473 118.700 -0.031 0.000 2.120 102 N HA -0.136 5.015 4.740 0.685 0.000 0.188 102 N C 1.832 177.264 175.510 -0.130 0.000 1.024 102 N CA 1.699 54.717 53.050 -0.054 0.000 0.852 102 N CB -0.336 38.139 38.487 -0.020 0.000 1.003 102 N HN 0.447 nan 8.380 nan 0.000 0.424 103 M N 0.076 119.583 119.600 -0.155 0.000 2.117 103 M HA -0.105 4.786 4.480 0.685 0.000 0.262 103 M C 2.110 178.131 176.300 -0.465 0.000 1.065 103 M CA 1.084 56.222 55.300 -0.270 0.000 1.114 103 M CB -0.233 32.216 32.600 -0.251 0.000 1.361 103 M HN -0.093 nan 8.290 nan 0.000 0.408 104 V N 0.398 119.981 119.914 -0.552 0.000 2.358 104 V HA -0.230 4.301 4.120 0.685 0.000 0.246 104 V C 2.644 178.283 176.094 -0.757 0.000 1.047 104 V CA 1.925 63.720 62.300 -0.842 0.000 1.035 104 V CB -1.181 30.077 31.823 -0.942 0.000 0.658 104 V HN 0.509 nan 8.190 nan 0.000 0.452 105 A N 0.239 122.839 122.820 -0.368 0.000 1.908 105 A HA -0.315 4.416 4.320 0.685 0.000 0.218 105 A C 2.054 179.558 177.584 -0.133 0.000 1.181 105 A CA 2.271 54.234 52.037 -0.123 0.000 0.627 105 A CB -0.717 18.247 19.000 -0.061 0.000 0.818 105 A HN 0.608 nan 8.150 nan 0.000 0.445 106 D N -0.555 119.718 120.400 -0.212 0.000 2.097 106 D HA -0.155 4.896 4.640 0.685 0.000 0.195 106 D C 1.734 177.848 176.300 -0.310 0.000 0.989 106 D CA 1.327 55.205 54.000 -0.204 0.000 0.827 106 D CB -0.275 40.412 40.800 -0.188 0.000 0.966 106 D HN 0.235 nan 8.370 nan 0.000 0.456 107 L N -0.434 120.535 121.223 -0.425 0.000 2.127 107 L HA -0.086 4.665 4.340 0.685 0.000 0.211 107 L C 1.048 177.705 176.870 -0.354 0.000 1.089 107 L CA 1.222 55.770 54.840 -0.487 0.000 0.757 107 L CB -0.346 41.321 42.059 -0.653 0.000 0.899 107 L HN 0.244 nan 8.230 nan 0.000 0.434 108 W N -0.342 120.746 121.300 -0.353 0.000 3.223 108 W HA 0.251 5.326 4.660 0.691 0.000 0.389 108 W C 0.516 176.942 176.519 -0.156 0.000 1.118 108 W CA -0.438 56.687 57.345 -0.365 0.000 1.902 108 W CB -1.086 28.206 29.460 -0.281 0.000 1.094 108 W HN 0.307 nan 8.180 nan 0.000 0.666 109 H N -1.242 117.874 119.070 0.077 0.000 2.820 109 H HA -0.162 4.806 4.556 0.688 0.000 0.295 109 H C 0.956 176.336 175.328 0.087 0.000 1.187 109 H CA 0.947 57.012 56.048 0.029 0.000 1.144 109 H CB -1.729 27.997 29.762 -0.059 0.000 1.354 109 H HN 0.120 nan 8.280 nan 0.000 0.395 110 A N 1.019 123.936 122.820 0.161 0.000 2.483 110 A HA 0.360 5.091 4.320 0.685 0.000 0.238 110 A C -1.515 176.006 177.584 -0.105 0.000 1.070 110 A CA -0.734 51.207 52.037 -0.159 0.000 0.770 110 A CB 0.225 19.031 19.000 -0.322 0.000 1.008 110 A HN 0.061 nan 8.150 nan 0.000 0.497 111 P HA 0.288 nan 4.420 nan 0.000 0.268 111 P C -0.174 177.086 177.300 -0.067 0.000 1.205 111 P CA 0.316 63.370 63.100 -0.076 0.000 0.771 111 P CB 0.593 32.247 31.700 -0.077 0.000 0.858 112 A N 5.063 127.860 122.820 -0.038 0.000 2.573 112 A HA 0.165 4.896 4.320 0.685 0.000 0.250 112 A C -1.790 175.776 177.584 -0.030 0.000 1.049 112 A CA -0.514 51.505 52.037 -0.030 0.000 0.767 112 A CB -1.397 17.591 19.000 -0.019 0.000 0.965 112 A HN 0.408 nan 8.150 nan 0.000 0.514 113 P HA 0.165 nan 4.420 nan 0.000 0.271 113 P C 0.468 177.761 177.300 -0.011 0.000 1.220 113 P CA -0.192 62.898 63.100 -0.018 0.000 0.768 113 P CB 0.727 32.421 31.700 -0.010 0.000 0.848 114 K N 2.217 122.612 120.400 -0.009 0.000 2.209 114 K HA -0.120 4.611 4.320 0.685 0.000 0.204 114 K C 1.092 177.690 176.600 -0.004 0.000 1.048 114 K CA 1.293 57.577 56.287 -0.006 0.000 0.940 114 K CB -0.142 32.355 32.500 -0.006 0.000 0.729 114 K HN 0.525 nan 8.250 nan 0.000 0.451 115 N N -0.703 117.997 118.700 -0.001 0.000 2.235 115 N HA 0.042 5.193 4.740 0.685 0.000 0.209 115 N C 0.885 176.396 175.510 0.002 0.000 1.122 115 N CA 0.691 53.742 53.050 0.001 0.000 0.845 115 N CB 0.836 39.325 38.487 0.003 0.000 1.004 115 N HN 0.201 nan 8.380 nan 0.000 0.499 116 G N -0.357 108.443 108.800 0.000 0.000 2.234 116 G HA2 -0.316 4.055 3.960 0.685 0.000 0.260 116 G HA3 -0.316 4.055 3.960 0.685 0.000 0.260 116 G C -0.166 174.736 174.900 0.004 0.000 0.987 116 G CA 0.519 45.620 45.100 0.001 0.000 0.625 116 G HN 0.681 nan 8.290 nan 0.000 0.532 117 Q N 0.725 120.531 119.800 0.010 0.000 2.325 117 Q HA 0.781 5.532 4.340 0.685 0.000 0.270 117 Q C 0.235 176.253 176.000 0.030 0.000 1.020 117 Q CA 0.351 56.166 55.803 0.021 0.000 0.785 117 Q CB 1.340 30.095 28.738 0.028 0.000 1.259 117 Q HN 1.160 nan 8.270 nan 0.000 0.452 118 A N 2.943 125.782 122.820 0.032 0.000 2.448 118 A HA 0.415 5.146 4.320 0.685 0.000 0.239 118 A C -0.507 177.139 177.584 0.104 0.000 1.080 118 A CA -0.354 51.708 52.037 0.042 0.000 0.779 118 A CB 0.472 19.486 19.000 0.024 0.000 1.026 118 A HN 0.603 nan 8.150 nan 0.000 0.499 119 V N 2.005 122.002 119.914 0.138 0.000 2.368 119 V HA 0.642 5.173 4.120 0.685 0.000 0.266 119 V C 0.826 177.182 176.094 0.436 0.000 1.045 119 V CA 0.958 63.401 62.300 0.238 0.000 0.899 119 V CB 0.078 32.027 31.823 0.210 0.000 1.006 119 V HN 1.468 nan 8.190 nan 0.000 0.470 120 G N 3.137 112.227 108.800 0.482 0.000 2.342 120 G HA2 0.587 4.958 3.960 0.685 0.000 0.297 120 G HA3 0.587 4.958 3.960 0.685 0.000 0.297 120 G C -1.050 174.188 174.900 0.565 0.000 1.313 120 G CA 0.099 45.577 45.100 0.631 0.000 0.830 120 G HN 0.708 nan 8.290 nan 0.000 0.506 121 T N -0.694 114.209 114.554 0.582 0.000 2.840 121 T HA 0.500 5.261 4.350 0.685 0.000 0.317 121 T C -1.220 173.742 174.700 0.437 0.000 1.401 121 T CA -0.646 61.770 62.100 0.527 0.000 1.028 121 T CB 1.698 70.868 68.868 0.505 0.000 1.317 121 T HN 0.818 nan 8.240 nan 0.000 0.495 122 N N 1.359 120.244 118.700 0.308 0.000 2.515 122 N HA 0.537 5.688 4.740 0.685 0.000 0.279 122 N C -0.303 174.978 175.510 -0.381 0.000 1.164 122 N CA 0.009 52.861 53.050 -0.330 0.000 0.982 122 N CB 1.469 39.699 38.487 -0.429 0.000 1.170 122 N HN 0.881 nan 8.380 nan 0.000 0.474 123 T N -0.438 113.783 114.554 -0.555 0.000 2.804 123 T HA 0.379 5.140 4.350 0.685 0.000 0.290 123 T C 1.399 175.824 174.700 -0.459 0.000 1.099 123 T CA -0.787 61.048 62.100 -0.442 0.000 1.011 123 T CB 0.726 69.443 68.868 -0.252 0.000 1.291 123 T HN 0.255 nan 8.240 nan 0.000 0.523 124 I N 0.721 121.099 120.570 -0.320 0.000 2.439 124 I HA 0.269 4.850 4.170 0.685 0.000 0.251 124 I C 1.448 177.511 176.117 -0.091 0.000 1.139 124 I CA 1.443 62.615 61.300 -0.214 0.000 1.438 124 I CB -1.138 36.775 38.000 -0.145 0.000 1.085 124 I HN 1.016 nan 8.210 nan 0.000 0.427 125 G N -1.426 107.313 108.800 -0.102 0.000 2.489 125 G HA2 0.197 4.568 3.960 0.685 0.000 0.305 125 G HA3 0.197 4.568 3.960 0.685 0.000 0.305 125 G C 0.150 175.017 174.900 -0.055 0.000 1.311 125 G CA 0.045 45.124 45.100 -0.034 0.000 0.813 125 G HN -0.163 nan 8.290 nan 0.000 0.480 126 S N -0.379 115.323 115.700 0.004 0.000 2.423 126 S HA -0.052 4.829 4.470 0.685 0.000 0.231 126 S C 2.587 177.144 174.600 -0.071 0.000 1.014 126 S CA 1.786 59.994 58.200 0.014 0.000 0.965 126 S CB -0.207 63.041 63.200 0.080 0.000 0.785 126 S HN 0.521 nan 8.310 nan 0.000 0.495 127 S N 1.210 116.869 115.700 -0.069 0.000 2.348 127 S HA -0.170 4.711 4.470 0.685 0.000 0.221 127 S C 1.938 176.446 174.600 -0.154 0.000 1.033 127 S CA 1.348 59.466 58.200 -0.136 0.000 1.010 127 S CB -0.335 62.828 63.200 -0.061 0.000 0.891 127 S HN 0.686 nan 8.310 nan 0.000 0.442 128 E N 1.204 121.344 120.200 -0.100 0.000 2.072 128 E HA -0.115 4.646 4.350 0.685 0.000 0.191 128 E C 2.118 178.628 176.600 -0.152 0.000 0.985 128 E CA 0.928 57.266 56.400 -0.103 0.000 0.801 128 E CB -0.278 29.362 29.700 -0.100 0.000 0.750 128 E HN 0.445 nan 8.360 nan 0.000 0.452 129 A N 0.617 123.359 122.820 -0.131 0.000 1.908 129 A HA -0.212 4.519 4.320 0.685 0.000 0.218 129 A C 2.472 179.950 177.584 -0.176 0.000 1.181 129 A CA 1.525 53.504 52.037 -0.097 0.000 0.627 129 A CB -0.989 18.009 19.000 -0.003 0.000 0.818 129 A HN 0.545 nan 8.150 nan 0.000 0.445 130 C N -0.761 118.360 119.300 -0.299 0.000 2.440 130 C HA -0.067 4.804 4.460 0.685 0.000 0.278 130 C C 2.916 177.408 174.990 -0.831 0.000 1.295 130 C CA 1.259 59.889 59.018 -0.648 0.000 1.738 130 C CB -1.201 25.906 27.740 -1.055 0.000 1.987 130 C HN 0.634 nan 8.230 nan 0.000 0.492 131 M N 0.133 119.395 119.600 -0.563 0.000 2.175 131 M HA -0.088 4.803 4.480 0.685 0.000 0.264 131 M C 2.053 178.107 176.300 -0.410 0.000 1.063 131 M CA 1.651 56.667 55.300 -0.474 0.000 1.119 131 M CB -0.567 31.953 32.600 -0.133 0.000 1.377 131 M HN 0.362 nan 8.290 nan 0.000 0.415 132 L N -0.260 120.806 121.223 -0.261 0.000 2.093 132 L HA -0.068 4.683 4.340 0.685 0.000 0.208 132 L C 2.745 179.766 176.870 0.253 0.000 1.085 132 L CA 1.231 56.011 54.840 -0.100 0.000 0.755 132 L CB -1.190 40.738 42.059 -0.219 0.000 0.904 132 L HN 0.385 nan 8.230 nan 0.000 0.435 133 G N -0.300 108.491 108.800 -0.015 0.000 2.408 133 G HA2 -0.148 4.223 3.960 0.685 0.000 0.217 133 G HA3 -0.148 4.223 3.960 0.685 0.000 0.217 133 G C 1.586 176.422 174.900 -0.107 0.000 1.150 133 G CA 0.681 45.762 45.100 -0.031 0.000 0.776 133 G HN 0.464 nan 8.290 nan 0.000 0.542 134 G N 0.829 109.355 108.800 -0.457 0.000 2.433 134 G HA2 -0.209 4.162 3.960 0.685 0.000 0.216 134 G HA3 -0.209 4.162 3.960 0.685 0.000 0.216 134 G C 1.881 176.737 174.900 -0.074 0.000 1.186 134 G CA 0.954 45.636 45.100 -0.698 0.000 0.779 134 G HN 0.381 nan 8.290 nan 0.000 0.543 135 M N 0.759 120.357 119.600 -0.003 0.000 2.149 135 M HA -0.066 4.825 4.480 0.685 0.000 0.261 135 M C 3.036 179.561 176.300 0.375 0.000 1.064 135 M CA 1.388 56.814 55.300 0.211 0.000 1.102 135 M CB -0.252 32.368 32.600 0.033 0.000 1.369 135 M HN 0.354 nan 8.290 nan 0.000 0.408 136 A N 0.102 123.127 122.820 0.341 0.000 1.902 136 A HA -0.171 4.560 4.320 0.685 0.000 0.217 136 A C 2.121 179.941 177.584 0.392 0.000 1.181 136 A CA 1.478 53.722 52.037 0.345 0.000 0.623 136 A CB -0.567 18.750 19.000 0.528 0.000 0.818 136 A HN 0.435 nan 8.150 nan 0.000 0.443 137 M N -0.855 118.955 119.600 0.350 0.000 2.080 137 M HA -0.192 4.699 4.480 0.685 0.000 0.260 137 M C 2.352 178.879 176.300 0.379 0.000 1.068 137 M CA 2.170 57.657 55.300 0.312 0.000 1.109 137 M CB -0.348 32.372 32.600 0.200 0.000 1.342 137 M HN 0.502 nan 8.290 nan 0.000 0.405 138 K N -0.261 120.395 120.400 0.428 0.000 2.103 138 K HA -0.217 4.514 4.320 0.685 0.000 0.207 138 K C 1.964 178.875 176.600 0.518 0.000 1.048 138 K CA 1.440 58.007 56.287 0.467 0.000 0.930 138 K CB -0.123 32.682 32.500 0.508 0.000 0.716 138 K HN 0.470 nan 8.250 nan 0.000 0.444 139 W N 1.144 122.602 121.300 0.263 0.000 2.409 139 W HA -0.070 4.999 4.660 0.682 0.000 0.299 139 W C 2.082 178.703 176.519 0.171 0.000 1.203 139 W CA 0.729 58.191 57.345 0.195 0.000 1.298 139 W CB -0.011 29.515 29.460 0.109 0.000 1.127 139 W HN 0.158 nan 8.180 nan 0.000 0.528 140 R N -0.833 119.902 120.500 0.392 0.000 2.081 140 R HA -0.218 4.533 4.340 0.685 0.000 0.235 140 R C 1.969 178.412 176.300 0.238 0.000 1.131 140 R CA 1.947 58.206 56.100 0.265 0.000 0.960 140 R CB -1.222 29.231 30.300 0.255 0.000 0.856 140 R HN 0.207 nan 8.270 nan 0.000 0.436 141 W N 2.142 123.510 121.300 0.113 0.000 2.355 141 W HA -0.155 4.912 4.660 0.678 0.000 0.309 141 W C 2.067 178.603 176.519 0.029 0.000 1.206 141 W CA 1.246 58.636 57.345 0.074 0.000 1.284 141 W CB -0.158 29.354 29.460 0.086 0.000 1.145 141 W HN -0.122 nan 8.180 nan 0.000 0.502 142 R N 0.374 120.865 120.500 -0.016 0.000 2.103 142 R HA -0.206 4.545 4.340 0.685 0.000 0.234 142 R C 2.281 178.386 176.300 -0.324 0.000 1.132 142 R CA 2.362 58.252 56.100 -0.349 0.000 0.925 142 R CB -0.734 29.422 30.300 -0.240 0.000 0.842 142 R HN 0.147 nan 8.270 nan 0.000 0.430 143 K N 0.068 120.376 120.400 -0.154 0.000 2.362 143 K HA -0.192 4.539 4.320 0.685 0.000 0.202 143 K C 2.135 178.662 176.600 -0.123 0.000 1.045 143 K CA 0.948 57.171 56.287 -0.107 0.000 0.936 143 K CB -0.108 32.380 32.500 -0.018 0.000 0.747 143 K HN 0.167 nan 8.250 nan 0.000 0.467 144 R N 0.375 120.780 120.500 -0.158 0.000 2.062 144 R HA -0.017 4.734 4.340 0.685 0.000 0.226 144 R C 2.157 178.325 176.300 -0.220 0.000 1.125 144 R CA 0.949 56.963 56.100 -0.143 0.000 0.966 144 R CB 0.099 30.339 30.300 -0.100 0.000 0.861 144 R HN 0.077 nan 8.270 nan 0.000 0.433 145 M N 0.752 120.107 119.600 -0.408 0.000 2.099 145 M HA -0.097 4.794 4.480 0.685 0.000 0.262 145 M C 1.891 178.031 176.300 -0.266 0.000 1.067 145 M CA 1.625 56.683 55.300 -0.403 0.000 1.124 145 M CB -0.937 31.237 32.600 -0.711 0.000 1.353 145 M HN 0.168 nan 8.290 nan 0.000 0.410 146 E N 0.673 120.714 120.200 -0.265 0.000 2.070 146 E HA -0.190 4.571 4.350 0.685 0.000 0.197 146 E C 2.099 178.628 176.600 -0.120 0.000 1.004 146 E CA 1.530 57.827 56.400 -0.172 0.000 0.805 146 E CB -0.258 29.349 29.700 -0.154 0.000 0.744 146 E HN 0.513 nan 8.360 nan 0.000 0.451 147 A N 1.600 124.353 122.820 -0.112 0.000 1.892 147 A HA -0.154 4.577 4.320 0.685 0.000 0.218 147 A C 2.250 179.792 177.584 -0.069 0.000 1.188 147 A CA 1.807 53.798 52.037 -0.076 0.000 0.631 147 A CB -0.633 18.329 19.000 -0.064 0.000 0.822 147 A HN 0.286 nan 8.150 nan 0.000 0.447 148 A N -0.852 121.918 122.820 -0.083 0.000 2.268 148 A HA 0.430 5.161 4.320 0.685 0.000 0.221 148 A C 1.495 179.040 177.584 -0.066 0.000 1.287 148 A CA 0.870 52.867 52.037 -0.066 0.000 0.902 148 A CB -1.625 17.335 19.000 -0.066 0.000 0.877 148 A HN 1.963 nan 8.150 nan 0.000 0.487 149 G N 0.209 108.967 108.800 -0.070 0.000 2.395 149 G HA2 -0.274 4.097 3.960 0.685 0.000 0.300 149 G HA3 -0.274 4.097 3.960 0.685 0.000 0.300 149 G C -0.020 174.842 174.900 -0.064 0.000 0.998 149 G CA 0.919 45.983 45.100 -0.061 0.000 1.046 149 G HN 0.633 nan 8.290 nan 0.000 0.513 150 K N -0.051 120.293 120.400 -0.092 0.000 2.371 150 K HA 0.437 5.168 4.320 0.685 0.000 0.251 150 K C -2.514 174.020 176.600 -0.110 0.000 0.934 150 K CA -2.194 54.042 56.287 -0.084 0.000 0.798 150 K CB 2.393 34.843 32.500 -0.082 0.000 1.204 150 K HN -0.054 nan 8.250 nan 0.000 0.427 151 P HA -0.072 nan 4.420 nan 0.000 0.269 151 P C -0.115 177.147 177.300 -0.063 0.000 1.211 151 P CA 0.219 63.295 63.100 -0.040 0.000 0.781 151 P CB 0.373 32.079 31.700 0.010 0.000 0.877 152 T N -3.322 111.218 114.554 -0.024 0.000 3.823 152 T HA 0.170 4.931 4.350 0.685 0.000 0.261 152 T C 0.064 174.897 174.700 0.223 0.000 0.983 152 T CA -0.432 61.693 62.100 0.042 0.000 1.151 152 T CB -0.598 68.149 68.868 -0.202 0.000 1.062 152 T HN 0.425 nan 8.240 nan 0.000 0.542 153 D N 0.538 121.052 120.400 0.190 0.000 2.433 153 D HA 0.097 5.149 4.640 0.685 0.000 0.211 153 D C 0.446 176.830 176.300 0.139 0.000 1.114 153 D CA -0.411 53.675 54.000 0.143 0.000 0.837 153 D CB 0.391 41.240 40.800 0.081 0.000 0.984 153 D HN 0.381 nan 8.370 nan 0.000 0.505 154 K N 1.824 122.337 120.400 0.189 0.000 3.206 154 K HA 0.264 4.995 4.320 0.685 0.000 0.180 154 K C -2.665 173.966 176.600 0.052 0.000 1.088 154 K CA -1.201 55.151 56.287 0.110 0.000 0.872 154 K CB 1.938 34.497 32.500 0.097 0.000 0.976 154 K HN 0.147 nan 8.250 nan 0.000 0.564 155 P HA 0.061 nan 4.420 nan 0.000 0.274 155 P C -1.075 176.052 177.300 -0.289 0.000 1.231 155 P CA -0.271 62.527 63.100 -0.502 0.000 0.790 155 P CB 0.816 32.007 31.700 -0.849 0.000 0.951 156 N N 0.769 119.274 118.700 -0.326 0.000 2.455 156 N HA 0.607 5.758 4.740 0.685 0.000 0.278 156 N C -1.813 173.596 175.510 -0.168 0.000 1.291 156 N CA -0.970 51.978 53.050 -0.169 0.000 0.780 156 N CB 1.101 39.526 38.487 -0.103 0.000 1.520 156 N HN 0.259 nan 8.380 nan 0.000 0.486 157 L N 0.747 121.918 121.223 -0.087 0.000 2.381 157 L HA 0.658 5.409 4.340 0.685 0.000 0.274 157 L C -1.582 175.225 176.870 -0.106 0.000 0.988 157 L CA -0.803 53.988 54.840 -0.082 0.000 0.824 157 L CB 1.934 44.002 42.059 0.014 0.000 1.263 157 L HN 0.549 nan 8.230 nan 0.000 0.410 158 V N 4.579 124.410 119.914 -0.138 0.000 2.439 158 V HA 0.678 5.210 4.120 0.685 0.000 0.282 158 V C 0.183 176.170 176.094 -0.178 0.000 1.039 158 V CA -0.162 62.053 62.300 -0.141 0.000 0.913 158 V CB 0.908 32.644 31.823 -0.144 0.000 0.983 158 V HN 1.069 nan 8.190 nan 0.000 0.460 159 C N 2.500 121.701 119.300 -0.164 0.000 3.314 159 C HA 0.984 5.855 4.460 0.685 0.000 0.344 159 C C 0.519 175.437 174.990 -0.119 0.000 1.461 159 C CA -0.049 58.853 59.018 -0.193 0.000 1.249 159 C CB 1.191 28.747 27.740 -0.307 0.000 1.632 159 C HN 0.976 nan 8.230 nan 0.000 0.452 160 G N -0.430 108.313 108.800 -0.095 0.000 2.940 160 G HA2 0.752 5.123 3.960 0.685 0.000 0.164 160 G HA3 0.752 5.123 3.960 0.685 0.000 0.164 160 G C -2.550 172.350 174.900 0.000 0.000 1.326 160 G CA -0.798 44.285 45.100 -0.028 0.000 1.020 160 G HN 0.798 nan 8.290 nan 0.000 0.586 161 P HA 0.155 nan 4.420 nan 0.000 0.241 161 P C 0.517 177.962 177.300 0.241 0.000 1.760 161 P CA -0.138 63.028 63.100 0.109 0.000 1.081 161 P CB -0.251 31.475 31.700 0.043 0.000 1.975 162 V N -0.389 119.620 119.914 0.159 0.000 3.237 162 V HA 0.173 4.704 4.120 0.685 0.000 0.305 162 V C 0.741 177.005 176.094 0.282 0.000 1.096 162 V CA -0.607 61.796 62.300 0.172 0.000 1.130 162 V CB 0.278 32.120 31.823 0.031 0.000 1.048 162 V HN 0.268 nan 8.190 nan 0.000 0.484 163 Q N 0.905 120.858 119.800 0.255 0.000 2.382 163 Q HA 0.230 4.981 4.340 0.685 0.000 0.229 163 Q C 1.040 177.145 176.000 0.177 0.000 1.006 163 Q CA -0.045 55.812 55.803 0.090 0.000 0.916 163 Q CB 1.226 29.936 28.738 -0.048 0.000 1.235 163 Q HN 0.930 nan 8.270 nan 0.000 0.512 164 I N 1.938 122.558 120.570 0.083 0.000 2.399 164 I HA -0.362 4.219 4.170 0.685 0.000 0.254 164 I C 2.286 178.458 176.117 0.093 0.000 1.146 164 I CA 1.593 62.991 61.300 0.163 0.000 1.412 164 I CB -0.050 37.958 38.000 0.013 0.000 1.076 164 I HN 0.880 nan 8.210 nan 0.000 0.432 165 C N -0.679 118.591 119.300 -0.050 0.000 2.403 165 C HA -0.195 4.676 4.460 0.685 0.000 0.279 165 C C 2.300 177.170 174.990 -0.200 0.000 1.269 165 C CA 0.229 59.147 59.018 -0.168 0.000 1.774 165 C CB -2.145 25.400 27.740 -0.326 0.000 1.993 165 C HN 0.710 nan 8.230 nan 0.000 0.496 166 W N -0.085 121.220 121.300 0.008 0.000 2.476 166 W HA 0.060 5.135 4.660 0.692 0.000 0.281 166 W C 2.947 179.462 176.519 -0.006 0.000 1.230 166 W CA 1.017 58.360 57.345 -0.004 0.000 1.287 166 W CB -0.560 28.831 29.460 -0.114 0.000 1.108 166 W HN 0.447 nan 8.180 nan 0.000 0.567 167 H N 0.418 119.614 119.070 0.210 0.000 2.389 167 H HA -0.045 4.923 4.556 0.687 0.000 0.299 167 H C 1.822 177.122 175.328 -0.046 0.000 1.081 167 H CA 1.323 57.425 56.048 0.091 0.000 1.345 167 H CB -0.086 29.702 29.762 0.043 0.000 1.393 167 H HN 0.244 nan 8.280 nan 0.000 0.520 168 K N 0.132 120.520 120.400 -0.020 0.000 2.057 168 K HA -0.124 4.607 4.320 0.685 0.000 0.206 168 K C 2.075 178.487 176.600 -0.313 0.000 1.050 168 K CA 1.000 57.021 56.287 -0.442 0.000 0.935 168 K CB -0.246 32.060 32.500 -0.323 0.000 0.715 168 K HN 0.069 nan 8.250 nan 0.000 0.439 169 F N 2.059 121.996 119.950 -0.021 0.000 2.095 169 F HA -0.262 4.677 4.527 0.687 0.000 0.298 169 F C 2.195 178.189 175.800 0.323 0.000 1.104 169 F CA 1.566 59.724 58.000 0.263 0.000 1.232 169 F CB -0.549 38.517 39.000 0.111 0.000 0.987 169 F HN -0.010 nan 8.300 nan 0.000 0.475 170 A N 0.295 123.155 122.820 0.066 0.000 1.883 170 A HA -0.221 4.510 4.320 0.685 0.000 0.217 170 A C 2.237 179.785 177.584 -0.059 0.000 1.186 170 A CA 1.987 54.003 52.037 -0.035 0.000 0.624 170 A CB -0.819 18.232 19.000 0.086 0.000 0.822 170 A HN 0.439 nan 8.150 nan 0.000 0.444 171 R N -1.196 119.259 120.500 -0.075 0.000 2.062 171 R HA -0.119 4.632 4.340 0.685 0.000 0.231 171 R C 1.854 178.172 176.300 0.030 0.000 1.136 171 R CA 1.906 57.970 56.100 -0.060 0.000 0.948 171 R CB -0.892 29.323 30.300 -0.142 0.000 0.845 171 R HN 0.527 nan 8.270 nan 0.000 0.430 172 Y N -1.352 118.906 120.300 -0.070 0.000 2.293 172 Y HA -0.122 4.839 4.550 0.685 0.000 0.291 172 Y C 1.448 177.081 175.900 -0.446 0.000 1.137 172 Y CA 0.236 58.167 58.100 -0.283 0.000 1.202 172 Y CB -0.439 37.778 38.460 -0.404 0.000 0.990 172 Y HN 0.207 nan 8.280 nan 0.000 0.537 173 W N 0.680 121.925 121.300 -0.093 0.000 3.102 173 W HA 0.161 5.234 4.660 0.689 0.000 0.401 173 W C -0.347 176.091 176.519 -0.136 0.000 1.070 173 W CA -0.082 57.175 57.345 -0.147 0.000 1.921 173 W CB 0.010 29.241 29.460 -0.381 0.000 1.118 173 W HN 0.091 nan 8.180 nan 0.000 0.647 174 D N 1.008 121.424 120.400 0.026 0.000 2.697 174 D HA -0.152 4.899 4.640 0.685 0.000 0.235 174 D C -0.407 175.895 176.300 0.003 0.000 1.167 174 D CA 0.791 54.802 54.000 0.017 0.000 0.656 174 D CB -1.446 39.374 40.800 0.033 0.000 1.025 174 D HN -0.128 nan 8.370 nan 0.000 0.419 175 V N 0.649 120.539 119.914 -0.040 0.000 2.495 175 V HA 0.178 4.709 4.120 0.685 0.000 0.298 175 V C 0.659 176.741 176.094 -0.020 0.000 1.031 175 V CA -0.814 61.457 62.300 -0.047 0.000 0.871 175 V CB 2.215 33.998 31.823 -0.067 0.000 0.988 175 V HN 0.114 nan 8.190 nan 0.000 0.432 176 E N 3.320 123.504 120.200 -0.027 0.000 2.351 176 E HA 0.146 4.907 4.350 0.685 0.000 0.266 176 E C -0.928 175.670 176.600 -0.004 0.000 1.031 176 E CA -0.558 55.836 56.400 -0.011 0.000 0.911 176 E CB 0.897 30.585 29.700 -0.019 0.000 0.986 176 E HN 0.501 nan 8.360 nan 0.000 0.446 177 L N 6.137 127.371 121.223 0.019 0.000 2.261 177 L HA 0.217 4.969 4.340 0.685 0.000 0.289 177 L C -0.353 176.516 176.870 -0.002 0.000 1.059 177 L CA 0.097 54.947 54.840 0.017 0.000 0.816 177 L CB 0.533 42.616 42.059 0.040 0.000 1.191 177 L HN 0.457 nan 8.230 nan 0.000 0.431 178 R N 4.650 125.131 120.500 -0.031 0.000 2.755 178 R HA 0.221 4.973 4.340 0.685 0.000 0.268 178 R C -0.521 175.748 176.300 -0.052 0.000 1.295 178 R CA -0.234 55.844 56.100 -0.037 0.000 1.379 178 R CB 0.429 30.698 30.300 -0.052 0.000 1.170 178 R HN 0.599 nan 8.270 nan 0.000 0.584 179 E N 2.995 123.177 120.200 -0.030 0.000 2.194 179 E HA 0.097 4.858 4.350 0.685 0.000 0.284 179 E C -0.518 176.063 176.600 -0.032 0.000 1.035 179 E CA -0.830 55.549 56.400 -0.034 0.000 0.836 179 E CB 0.688 30.394 29.700 0.011 0.000 1.070 179 E HN 0.258 nan 8.360 nan 0.000 0.401 180 I N 8.627 129.167 120.570 -0.050 0.000 2.421 180 I HA 0.077 4.658 4.170 0.685 0.000 0.291 180 I C -1.829 174.257 176.117 -0.053 0.000 1.089 180 I CA -1.975 59.291 61.300 -0.057 0.000 1.354 180 I CB 0.347 38.303 38.000 -0.074 0.000 1.413 180 I HN 0.402 nan 8.210 nan 0.000 0.513 181 P HA 0.070 nan 4.420 nan 0.000 0.269 181 P C -0.437 176.820 177.300 -0.073 0.000 1.215 181 P CA -0.292 62.777 63.100 -0.051 0.000 0.780 181 P CB 0.617 32.292 31.700 -0.041 0.000 0.898 182 M N 2.368 121.922 119.600 -0.077 0.000 2.240 182 M HA 0.288 5.179 4.480 0.685 0.000 0.333 182 M C 0.846 177.105 176.300 -0.068 0.000 1.110 182 M CA 0.619 55.873 55.300 -0.077 0.000 1.173 182 M CB 0.341 32.893 32.600 -0.080 0.000 1.458 182 M HN 0.294 nan 8.290 nan 0.000 0.458 183 R N 0.911 121.372 120.500 -0.065 0.000 2.643 183 R HA 0.382 5.133 4.340 0.685 0.000 0.269 183 R C -2.821 173.460 176.300 -0.032 0.000 1.037 183 R CA -1.935 54.134 56.100 -0.051 0.000 0.894 183 R CB 1.366 31.628 30.300 -0.063 0.000 1.238 183 R HN 0.286 nan 8.270 nan 0.000 0.459 184 P HA -0.011 nan 4.420 nan 0.000 0.257 184 P C 0.446 177.749 177.300 0.005 0.000 1.189 184 P CA 1.272 64.371 63.100 -0.000 0.000 0.780 184 P CB 0.420 32.119 31.700 -0.001 0.000 0.772 185 G N 3.273 112.090 108.800 0.028 0.000 2.796 185 G HA2 -0.127 4.244 3.960 0.685 0.000 0.198 185 G HA3 -0.127 4.244 3.960 0.685 0.000 0.198 185 G C -0.401 174.539 174.900 0.067 0.000 1.062 185 G CA -0.157 44.968 45.100 0.042 0.000 0.752 185 G HN 0.608 nan 8.290 nan 0.000 0.487 186 Q N 0.536 120.327 119.800 -0.015 0.000 2.878 186 Q HA 0.651 5.402 4.340 0.685 0.000 0.232 186 Q C -0.101 175.794 176.000 -0.176 0.000 0.893 186 Q CA -0.790 54.916 55.803 -0.163 0.000 0.742 186 Q CB 0.775 29.168 28.738 -0.574 0.000 1.354 186 Q HN 0.312 nan 8.270 nan 0.000 0.466 187 L N 3.192 124.507 121.223 0.154 0.000 2.777 187 L HA 0.323 5.074 4.340 0.685 0.000 0.244 187 L C -0.528 176.480 176.870 0.231 0.000 1.235 187 L CA 0.071 54.991 54.840 0.133 0.000 1.062 187 L CB -0.965 41.186 42.059 0.153 0.000 1.340 187 L HN 0.551 nan 8.230 nan 0.000 0.439 188 F N -3.235 116.717 119.950 0.003 0.000 2.685 188 F HA 0.491 5.426 4.527 0.680 0.000 0.315 188 F C -0.318 175.483 175.800 0.000 0.000 1.126 188 F CA -1.601 56.401 58.000 0.004 0.000 0.950 188 F CB 1.324 40.332 39.000 0.014 0.000 1.360 188 F HN -0.232 nan 8.300 nan 0.000 0.469 189 M N 4.113 123.765 119.600 0.086 0.000 2.220 189 M HA 0.187 5.078 4.480 0.685 0.000 0.343 189 M C -0.943 175.382 176.300 0.042 0.000 1.470 189 M CA -0.144 55.149 55.300 -0.012 0.000 1.161 189 M CB 0.022 32.628 32.600 0.010 0.000 1.737 189 M HN 0.754 nan 8.290 nan 0.000 0.464 190 D N 5.610 125.941 120.400 -0.115 0.000 2.277 190 D HA 0.329 5.380 4.640 0.685 0.000 0.250 190 D C -2.478 173.831 176.300 0.014 0.000 1.032 190 D CA -1.742 52.246 54.000 -0.020 0.000 0.947 190 D CB 0.541 41.248 40.800 -0.155 0.000 1.159 190 D HN 0.294 nan 8.370 nan 0.000 0.460 191 P HA -0.217 nan 4.420 nan 0.000 0.216 191 P C 1.465 178.767 177.300 0.003 0.000 1.154 191 P CA 1.826 64.948 63.100 0.037 0.000 0.865 191 P CB 0.198 31.936 31.700 0.064 0.000 0.789 192 K N -0.132 120.268 120.400 -0.000 0.000 1.978 192 K HA -0.154 4.577 4.320 0.685 0.000 0.214 192 K C 2.200 178.782 176.600 -0.030 0.000 1.049 192 K CA 1.557 57.838 56.287 -0.009 0.000 0.939 192 K CB -0.241 32.253 32.500 -0.010 0.000 0.721 192 K HN -0.093 nan 8.250 nan 0.000 0.441 193 R N 0.277 120.748 120.500 -0.049 0.000 2.152 193 R HA -0.130 4.621 4.340 0.685 0.000 0.232 193 R C 2.412 178.669 176.300 -0.071 0.000 1.117 193 R CA 1.556 57.620 56.100 -0.060 0.000 0.981 193 R CB -0.305 29.948 30.300 -0.077 0.000 0.870 193 R HN 0.448 nan 8.270 nan 0.000 0.451 194 M N 0.668 120.223 119.600 -0.076 0.000 2.086 194 M HA -0.165 4.726 4.480 0.685 0.000 0.261 194 M C 1.717 177.923 176.300 -0.157 0.000 1.067 194 M CA 1.702 56.939 55.300 -0.104 0.000 1.116 194 M CB 0.078 32.625 32.600 -0.088 0.000 1.348 194 M HN 0.032 nan 8.290 nan 0.000 0.407 195 I N 0.816 121.298 120.570 -0.146 0.000 2.394 195 I HA -0.226 4.355 4.170 0.685 0.000 0.251 195 I C 2.053 178.088 176.117 -0.137 0.000 1.136 195 I CA 1.482 62.653 61.300 -0.215 0.000 1.425 195 I CB -1.533 36.425 38.000 -0.071 0.000 1.079 195 I HN 0.433 nan 8.210 nan 0.000 0.425 196 E N 0.906 121.068 120.200 -0.064 0.000 2.160 196 E HA -0.162 4.599 4.350 0.685 0.000 0.195 196 E C 2.079 178.656 176.600 -0.038 0.000 0.991 196 E CA 1.360 57.745 56.400 -0.025 0.000 0.810 196 E CB -0.047 29.641 29.700 -0.021 0.000 0.742 196 E HN 0.486 nan 8.360 nan 0.000 0.466 197 A N 0.083 122.856 122.820 -0.078 0.000 2.238 197 A HA 0.061 4.792 4.320 0.685 0.000 0.210 197 A C 0.846 178.371 177.584 -0.099 0.000 1.179 197 A CA -0.185 51.809 52.037 -0.073 0.000 0.827 197 A CB 0.161 19.114 19.000 -0.078 0.000 0.856 197 A HN 0.188 nan 8.150 nan 0.000 0.488 198 C N 1.902 121.091 119.300 -0.185 0.000 2.527 198 C HA 0.568 5.439 4.460 0.685 0.000 0.396 198 C C 0.159 175.112 174.990 -0.062 0.000 1.289 198 C CA -0.198 58.657 59.018 -0.272 0.000 2.047 198 C CB -0.129 27.174 27.740 -0.728 0.000 2.568 198 C HN 0.769 nan 8.230 nan 0.000 0.573 199 D N 0.305 120.744 120.400 0.066 0.000 2.921 199 D HA 0.135 5.186 4.640 0.685 0.000 0.329 199 D C 0.269 176.719 176.300 0.251 0.000 1.293 199 D CA -0.722 53.414 54.000 0.228 0.000 0.964 199 D CB 0.138 41.025 40.800 0.145 0.000 1.435 199 D HN 0.457 nan 8.370 nan 0.000 0.548 200 E N -1.237 119.106 120.200 0.238 0.000 2.409 200 E HA -0.056 4.705 4.350 0.685 0.000 0.198 200 E C 0.359 177.188 176.600 0.381 0.000 1.024 200 E CA 0.563 57.120 56.400 0.262 0.000 0.861 200 E CB -0.029 29.781 29.700 0.183 0.000 0.788 200 E HN 0.271 nan 8.360 nan 0.000 0.521 201 N N 0.071 118.950 118.700 0.298 0.000 2.236 201 N HA 0.002 5.153 4.740 0.685 0.000 0.196 201 N C -0.534 174.923 175.510 -0.089 0.000 1.114 201 N CA 0.230 53.466 53.050 0.310 0.000 0.859 201 N CB 0.902 39.502 38.487 0.189 0.000 0.982 201 N HN -0.065 nan 8.380 nan 0.000 0.493 202 T N 2.549 117.091 114.554 -0.020 0.000 2.750 202 T HA 0.115 4.876 4.350 0.685 0.000 0.286 202 T C 1.928 176.485 174.700 -0.238 0.000 0.911 202 T CA -0.234 61.778 62.100 -0.147 0.000 1.130 202 T CB 0.139 68.962 68.868 -0.075 0.000 0.873 202 T HN 0.262 nan 8.240 nan 0.000 0.536 203 I N 0.905 121.167 120.570 -0.514 0.000 2.756 203 I HA 0.284 4.865 4.170 0.685 0.000 0.262 203 I C 0.947 177.033 176.117 -0.052 0.000 1.225 203 I CA 0.288 61.326 61.300 -0.435 0.000 1.472 203 I CB -0.162 37.589 38.000 -0.416 0.000 1.094 203 I HN 0.637 nan 8.210 nan 0.000 0.454 204 G N -0.076 108.680 108.800 -0.074 0.000 2.321 204 G HA2 0.403 4.774 3.960 0.685 0.000 0.298 204 G HA3 0.403 4.774 3.960 0.685 0.000 0.298 204 G C -1.672 173.170 174.900 -0.097 0.000 1.385 204 G CA -0.400 44.679 45.100 -0.034 0.000 0.856 204 G HN -0.031 nan 8.290 nan 0.000 0.584 205 V N -0.326 119.527 119.914 -0.103 0.000 2.628 205 V HA 0.689 5.220 4.120 0.685 0.000 0.306 205 V C -0.189 175.795 176.094 -0.182 0.000 1.045 205 V CA -0.730 61.481 62.300 -0.149 0.000 0.905 205 V CB 1.854 33.599 31.823 -0.130 0.000 0.997 205 V HN 0.773 nan 8.190 nan 0.000 0.436 206 V N 6.372 126.120 119.914 -0.278 0.000 2.305 206 V HA 0.354 4.885 4.120 0.685 0.000 0.275 206 V C -2.517 173.416 176.094 -0.268 0.000 1.020 206 V CA -1.637 60.444 62.300 -0.365 0.000 0.811 206 V CB 1.468 32.787 31.823 -0.840 0.000 1.031 206 V HN 0.746 nan 8.190 nan 0.000 0.439 207 P HA 0.319 nan 4.420 nan 0.000 0.279 207 P C -0.215 177.054 177.300 -0.051 0.000 1.239 207 P CA -0.124 62.933 63.100 -0.071 0.000 0.789 207 P CB 0.705 32.390 31.700 -0.025 0.000 0.933 208 T N 3.479 118.030 114.554 -0.005 0.000 2.832 208 T HA 0.238 4.999 4.350 0.685 0.000 0.313 208 T C -0.242 174.508 174.700 0.082 0.000 1.035 208 T CA -0.041 62.083 62.100 0.041 0.000 0.950 208 T CB -0.691 68.210 68.868 0.054 0.000 0.984 208 T HN 0.166 nan 8.240 nan 0.000 0.486 209 F N 3.737 123.611 119.950 -0.128 0.000 2.662 209 F HA 0.470 5.413 4.527 0.694 0.000 0.365 209 F C 1.089 176.904 175.800 0.026 0.000 1.222 209 F CA -0.608 57.270 58.000 -0.203 0.000 1.315 209 F CB -0.639 38.035 39.000 -0.543 0.000 1.711 209 F HN 0.768 nan 8.300 nan 0.000 0.651 210 G N 2.767 111.553 108.800 -0.023 0.000 2.314 210 G HA2 0.004 4.375 3.960 0.685 0.000 0.286 210 G HA3 0.004 4.375 3.960 0.685 0.000 0.286 210 G C -1.182 173.736 174.900 0.030 0.000 1.270 210 G CA -0.809 44.254 45.100 -0.061 0.000 1.277 210 G HN 0.312 nan 8.290 nan 0.000 0.635 211 V N 2.156 122.086 119.914 0.027 0.000 2.529 211 V HA 0.189 4.720 4.120 0.685 0.000 0.292 211 V C 2.087 178.274 176.094 0.156 0.000 1.028 211 V CA 1.043 63.410 62.300 0.113 0.000 1.074 211 V CB 0.852 32.763 31.823 0.146 0.000 0.958 211 V HN 0.768 nan 8.190 nan 0.000 0.481 212 T N 3.884 118.494 114.554 0.093 0.000 2.665 212 T HA -0.230 4.531 4.350 0.685 0.000 0.268 212 T C 1.488 176.251 174.700 0.105 0.000 1.035 212 T CA 2.214 64.322 62.100 0.012 0.000 1.151 212 T CB -0.390 68.292 68.868 -0.310 0.000 0.862 212 T HN 0.698 nan 8.240 nan 0.000 0.438 213 Y N 1.789 122.172 120.300 0.139 0.000 2.165 213 Y HA -0.149 4.811 4.550 0.684 0.000 0.286 213 Y C 3.075 179.149 175.900 0.290 0.000 1.155 213 Y CA 1.446 59.674 58.100 0.213 0.000 1.164 213 Y CB -0.702 37.871 38.460 0.188 0.000 0.978 213 Y HN 0.419 nan 8.280 nan 0.000 0.513 214 T N -6.176 108.582 114.554 0.340 0.000 2.964 214 T HA 0.465 5.226 4.350 0.685 0.000 0.249 214 T C 1.763 176.528 174.700 0.108 0.000 1.000 214 T CA 0.500 62.720 62.100 0.200 0.000 0.992 214 T CB 0.444 69.399 68.868 0.145 0.000 1.087 214 T HN 0.414 nan 8.240 nan 0.000 0.489 215 G N 1.727 110.581 108.800 0.091 0.000 2.194 215 G HA2 -0.207 4.164 3.960 0.685 0.000 0.236 215 G HA3 -0.207 4.164 3.960 0.685 0.000 0.236 215 G C -0.076 174.707 174.900 -0.195 0.000 0.987 215 G CA -0.176 44.914 45.100 -0.017 0.000 0.635 215 G HN 0.604 nan 8.290 nan 0.000 0.520 216 N N 0.159 118.759 118.700 -0.165 0.000 2.530 216 N HA 0.479 5.630 4.740 0.685 0.000 0.277 216 N C -0.352 174.934 175.510 -0.373 0.000 1.168 216 N CA -0.110 52.760 53.050 -0.300 0.000 0.979 216 N CB 0.452 38.816 38.487 -0.204 0.000 1.141 216 N HN 0.117 nan 8.380 nan 0.000 0.459 217 Y N 0.586 120.547 120.300 -0.564 0.000 2.309 217 Y HA 0.110 5.074 4.550 0.691 0.000 0.327 217 Y C 0.995 176.428 175.900 -0.778 0.000 1.172 217 Y CA -0.140 57.481 58.100 -0.798 0.000 1.280 217 Y CB 0.541 38.289 38.460 -1.187 0.000 1.234 217 Y HN 0.285 nan 8.280 nan 0.000 0.512 218 E N 3.423 123.477 120.200 -0.243 0.000 2.046 218 E HA 0.189 4.950 4.350 0.685 0.000 0.279 218 E C -1.276 175.277 176.600 -0.078 0.000 0.989 218 E CA -0.535 55.778 56.400 -0.145 0.000 0.798 218 E CB 0.418 30.136 29.700 0.031 0.000 1.086 218 E HN 0.342 nan 8.360 nan 0.000 0.399 219 F N 4.326 124.354 119.950 0.130 0.000 2.519 219 F HA 0.114 5.047 4.527 0.678 0.000 0.375 219 F C -1.364 174.492 175.800 0.095 0.000 1.084 219 F CA -1.948 56.133 58.000 0.135 0.000 1.147 219 F CB 0.336 39.389 39.000 0.090 0.000 1.088 219 F HN 0.423 nan 8.300 nan 0.000 0.555 220 P HA -0.207 nan 4.420 nan 0.000 0.217 220 P C 1.677 179.058 177.300 0.135 0.000 1.150 220 P CA 0.920 64.090 63.100 0.117 0.000 0.832 220 P CB 0.203 31.915 31.700 0.020 0.000 0.787 221 Q N 0.389 120.262 119.800 0.121 0.000 1.998 221 Q HA -0.187 4.564 4.340 0.685 0.000 0.209 221 Q C -0.678 175.386 176.000 0.107 0.000 1.002 221 Q CA 3.106 58.950 55.803 0.069 0.000 0.858 221 Q CB -2.025 26.727 28.738 0.023 0.000 0.932 221 Q HN 0.174 nan 8.270 nan 0.000 0.416 222 P HA -0.150 nan 4.420 nan 0.000 0.215 222 P C 0.979 178.349 177.300 0.116 0.000 1.153 222 P CA 1.376 64.541 63.100 0.109 0.000 0.853 222 P CB -0.135 31.642 31.700 0.128 0.000 0.788 223 L N -2.003 119.295 121.223 0.125 0.000 2.201 223 L HA -0.192 4.559 4.340 0.685 0.000 0.212 223 L C 2.694 179.607 176.870 0.073 0.000 1.105 223 L CA 1.244 56.134 54.840 0.083 0.000 0.775 223 L CB -1.084 41.015 42.059 0.067 0.000 0.913 223 L HN 0.180 nan 8.230 nan 0.000 0.440 224 H N 0.745 119.826 119.070 0.019 0.000 2.357 224 H HA -0.148 4.418 4.556 0.016 0.000 0.301 224 H C 1.627 176.969 175.328 0.023 0.000 1.082 224 H CA 1.646 57.700 56.048 0.010 0.000 1.342 224 H CB 0.202 29.961 29.762 -0.006 0.000 1.389 224 H HN 0.321 nan 8.280 nan 0.000 0.511 225 D N 0.581 121.108 120.400 0.212 0.000 2.149 225 D HA -0.114 4.937 4.640 0.685 0.000 0.198 225 D C 2.170 178.529 176.300 0.098 0.000 0.990 225 D CA 1.193 55.281 54.000 0.147 0.000 0.839 225 D CB -0.390 40.468 40.800 0.098 0.000 0.948 225 D HN 0.443 nan 8.370 nan 0.000 0.460 226 A N 0.655 123.521 122.820 0.076 0.000 1.969 226 A HA -0.087 4.644 4.320 0.685 0.000 0.218 226 A C 2.380 180.006 177.584 0.070 0.000 1.169 226 A CA 0.740 52.816 52.037 0.065 0.000 0.635 226 A CB -0.617 18.407 19.000 0.040 0.000 0.810 226 A HN 0.197 nan 8.150 nan 0.000 0.445 227 L N -0.737 120.494 121.223 0.013 0.000 2.156 227 L HA -0.116 4.635 4.340 0.685 0.000 0.208 227 L C 1.875 178.785 176.870 0.068 0.000 1.095 227 L CA 0.984 55.826 54.840 0.005 0.000 0.770 227 L CB -0.512 41.466 42.059 -0.135 0.000 0.914 227 L HN 0.302 nan 8.230 nan 0.000 0.439 228 D N 0.338 120.762 120.400 0.041 0.000 2.097 228 D HA -0.193 4.858 4.640 0.685 0.000 0.197 228 D C 2.076 178.427 176.300 0.085 0.000 0.984 228 D CA 1.117 55.156 54.000 0.065 0.000 0.826 228 D CB 0.038 40.892 40.800 0.089 0.000 0.973 228 D HN 0.204 nan 8.370 nan 0.000 0.460 229 K N -0.062 120.396 120.400 0.096 0.000 2.097 229 K HA -0.159 4.572 4.320 0.685 0.000 0.206 229 K C 2.098 178.762 176.600 0.105 0.000 1.049 229 K CA 0.659 56.998 56.287 0.087 0.000 0.933 229 K CB -0.247 32.306 32.500 0.087 0.000 0.717 229 K HN 0.005 nan 8.250 nan 0.000 0.442 230 F N 1.976 121.928 119.950 0.003 0.000 2.216 230 F HA -0.177 4.749 4.527 0.665 0.000 0.300 230 F C 2.438 178.242 175.800 0.007 0.000 1.085 230 F CA 1.824 59.827 58.000 0.004 0.000 1.326 230 F CB -0.117 38.883 39.000 -0.001 0.000 1.027 230 F HN 0.178 nan 8.300 nan 0.000 0.497 231 Q N -0.144 119.695 119.800 0.064 0.000 2.187 231 Q HA -0.021 4.730 4.340 0.685 0.000 0.199 231 Q C 2.051 178.016 176.000 -0.058 0.000 0.957 231 Q CA 1.030 56.825 55.803 -0.014 0.000 0.857 231 Q CB -0.231 28.542 28.738 0.058 0.000 0.929 231 Q HN 0.380 nan 8.270 nan 0.000 0.453 232 A N 0.216 123.020 122.820 -0.027 0.000 2.168 232 A HA -0.092 4.639 4.320 0.685 0.000 0.215 232 A C 0.964 178.512 177.584 -0.059 0.000 1.152 232 A CA 1.320 53.340 52.037 -0.028 0.000 0.716 232 A CB 0.011 19.011 19.000 0.000 0.000 0.794 232 A HN 0.426 nan 8.150 nan 0.000 0.465 233 D N -1.560 118.774 120.400 -0.111 0.000 2.615 233 D HA 0.000 5.051 4.640 0.685 0.000 0.259 233 D C 2.040 178.220 176.300 -0.200 0.000 0.999 233 D CA 1.920 55.840 54.000 -0.134 0.000 0.938 233 D CB -0.295 40.430 40.800 -0.126 0.000 1.121 233 D HN 0.510 nan 8.370 nan 0.000 0.487 234 T N -3.454 110.890 114.554 -0.350 0.000 3.001 234 T HA 0.383 5.144 4.350 0.685 0.000 0.251 234 T C 1.702 176.264 174.700 -0.231 0.000 1.040 234 T CA 0.781 62.667 62.100 -0.356 0.000 0.985 234 T CB 0.879 69.349 68.868 -0.662 0.000 1.011 234 T HN 0.193 nan 8.240 nan 0.000 0.509 235 G N 1.817 110.506 108.800 -0.186 0.000 2.205 235 G HA2 -0.214 4.157 3.960 0.685 0.000 0.261 235 G HA3 -0.214 4.157 3.960 0.685 0.000 0.261 235 G C 0.061 174.932 174.900 -0.048 0.000 0.980 235 G CA 0.088 45.135 45.100 -0.089 0.000 0.632 235 G HN 0.678 nan 8.290 nan 0.000 0.533 236 I N 1.694 122.218 120.570 -0.077 0.000 2.471 236 I HA 0.233 4.814 4.170 0.685 0.000 0.286 236 I C -0.160 176.057 176.117 0.167 0.000 1.079 236 I CA -0.233 61.116 61.300 0.081 0.000 1.398 236 I CB 0.937 39.066 38.000 0.216 0.000 1.403 236 I HN 0.011 nan 8.210 nan 0.000 0.530 237 D N 8.699 129.187 120.400 0.146 0.000 2.412 237 D HA 0.395 5.446 4.640 0.685 0.000 0.224 237 D C -0.542 175.846 176.300 0.146 0.000 1.093 237 D CA -0.315 53.764 54.000 0.131 0.000 0.850 237 D CB 0.799 41.652 40.800 0.089 0.000 1.046 237 D HN 0.326 nan 8.370 nan 0.000 0.507 238 I N 3.163 123.811 120.570 0.130 0.000 2.377 238 I HA 0.216 4.797 4.170 0.685 0.000 0.293 238 I C 0.571 176.704 176.117 0.027 0.000 0.987 238 I CA -0.823 60.529 61.300 0.085 0.000 1.185 238 I CB 1.644 39.661 38.000 0.030 0.000 1.341 238 I HN 0.164 nan 8.210 nan 0.000 0.455 239 D N 6.050 126.481 120.400 0.052 0.000 2.478 239 D HA 0.633 5.684 4.640 0.685 0.000 0.263 239 D C -0.363 175.945 176.300 0.013 0.000 1.153 239 D CA -0.331 53.694 54.000 0.042 0.000 1.038 239 D CB 1.568 42.433 40.800 0.108 0.000 1.120 239 D HN 0.299 nan 8.370 nan 0.000 0.564 240 M N -0.389 119.224 119.600 0.022 0.000 2.619 240 M HA 0.309 5.200 4.480 0.685 0.000 0.297 240 M C -1.054 175.262 176.300 0.027 0.000 1.229 240 M CA -0.741 54.555 55.300 -0.007 0.000 0.860 240 M CB 2.837 35.410 32.600 -0.045 0.000 1.741 240 M HN 0.327 nan 8.290 nan 0.000 0.462 241 H N 1.606 120.622 119.070 -0.091 0.000 2.744 241 H HA 0.523 5.490 4.556 0.686 0.000 0.339 241 H C -1.670 173.578 175.328 -0.133 0.000 1.004 241 H CA -0.641 55.356 56.048 -0.086 0.000 1.257 241 H CB 1.062 30.805 29.762 -0.033 0.000 1.552 241 H HN 0.509 nan 8.280 nan 0.000 0.522 242 I N 4.222 124.428 120.570 -0.607 0.000 2.325 242 I HA 0.089 4.670 4.170 0.685 0.000 0.291 242 I C 0.301 176.242 176.117 -0.294 0.000 1.019 242 I CA -0.387 60.690 61.300 -0.372 0.000 1.302 242 I CB 0.805 38.597 38.000 -0.345 0.000 1.401 242 I HN 0.734 nan 8.210 nan 0.000 0.485 243 D N 6.716 127.118 120.400 0.004 0.000 2.453 243 D HA 0.314 5.365 4.640 0.685 0.000 0.223 243 D C 0.366 176.711 176.300 0.075 0.000 1.183 243 D CA -0.194 53.921 54.000 0.193 0.000 0.933 243 D CB 0.884 41.910 40.800 0.377 0.000 1.038 243 D HN 0.617 nan 8.370 nan 0.000 0.513 244 A N 3.374 126.182 122.820 -0.020 0.000 2.842 244 A HA 0.508 5.239 4.320 0.685 0.000 0.298 244 A C 1.796 179.426 177.584 0.077 0.000 1.293 244 A CA 0.306 52.313 52.037 -0.051 0.000 0.959 244 A CB -0.092 18.705 19.000 -0.339 0.000 1.119 244 A HN 0.557 nan 8.150 nan 0.000 0.564 245 A N 0.812 123.720 122.820 0.147 0.000 1.909 245 A HA -0.279 4.452 4.320 0.685 0.000 0.221 245 A C 2.499 180.268 177.584 0.309 0.000 1.223 245 A CA 2.951 55.115 52.037 0.212 0.000 0.658 245 A CB -0.769 18.331 19.000 0.167 0.000 0.831 245 A HN 1.209 nan 8.150 nan 0.000 0.462 246 S N -2.058 113.822 115.700 0.300 0.000 2.452 246 S HA 0.255 5.136 4.470 0.685 0.000 0.225 246 S C 2.103 176.908 174.600 0.341 0.000 1.057 246 S CA 0.966 59.456 58.200 0.484 0.000 0.949 246 S CB -1.029 62.505 63.200 0.557 0.000 0.836 246 S HN 0.803 nan 8.310 nan 0.000 0.518 247 G N 1.492 110.374 108.800 0.137 0.000 2.448 247 G HA2 0.086 4.457 3.960 0.685 0.000 0.219 247 G HA3 0.086 4.457 3.960 0.685 0.000 0.219 247 G C 1.392 176.272 174.900 -0.034 0.000 1.127 247 G CA 0.626 45.733 45.100 0.011 0.000 0.766 247 G HN 0.667 nan 8.290 nan 0.000 0.552 248 G N 0.030 108.795 108.800 -0.059 0.000 2.479 248 G HA2 -0.102 4.269 3.960 0.685 0.000 0.220 248 G HA3 -0.102 4.269 3.960 0.685 0.000 0.220 248 G C 0.906 175.859 174.900 0.090 0.000 1.115 248 G CA 0.339 45.392 45.100 -0.079 0.000 0.757 248 G HN 0.372 nan 8.290 nan 0.000 0.560 249 F N -0.419 119.805 119.950 0.456 0.000 2.735 249 F HA 0.509 5.451 4.527 0.690 0.000 0.304 249 F C 1.343 177.491 175.800 0.579 0.000 1.119 249 F CA -0.421 57.895 58.000 0.527 0.000 1.280 249 F CB 0.433 39.797 39.000 0.606 0.000 0.994 249 F HN -0.014 nan 8.300 nan 0.000 0.520 250 L N -1.436 120.074 121.223 0.479 0.000 2.862 250 L HA 0.313 5.064 4.340 0.685 0.000 0.169 250 L C 2.438 179.528 176.870 0.367 0.000 1.164 250 L CA 0.750 55.857 54.840 0.445 0.000 0.858 250 L CB -0.968 41.226 42.059 0.226 0.000 1.329 250 L HN -0.034 nan 8.230 nan 0.000 0.514 251 A N 1.058 124.024 122.820 0.243 0.000 1.927 251 A HA -0.151 4.580 4.320 0.685 0.000 0.220 251 A C -0.425 177.279 177.584 0.200 0.000 1.185 251 A CA 2.172 54.337 52.037 0.213 0.000 0.639 251 A CB -1.957 17.113 19.000 0.118 0.000 0.820 251 A HN 0.279 nan 8.150 nan 0.000 0.451 252 P HA -0.121 nan 4.420 nan 0.000 0.221 252 P C 0.671 177.835 177.300 -0.228 0.000 1.145 252 P CA 1.106 64.132 63.100 -0.124 0.000 0.795 252 P CB -0.093 31.369 31.700 -0.396 0.000 0.775 253 F N -1.808 118.264 119.950 0.203 0.000 2.453 253 F HA 0.043 4.984 4.527 0.690 0.000 0.284 253 F C 2.005 177.890 175.800 0.143 0.000 1.065 253 F CA 0.546 58.648 58.000 0.170 0.000 1.411 253 F CB -1.096 38.035 39.000 0.218 0.000 1.131 253 F HN -0.253 nan 8.300 nan 0.000 0.582 254 V N -3.079 117.026 119.914 0.318 0.000 3.643 254 V HA 0.663 5.194 4.120 0.685 0.000 0.280 254 V C 0.612 176.754 176.094 0.080 0.000 1.351 254 V CA 0.480 62.875 62.300 0.159 0.000 1.073 254 V CB -0.148 31.720 31.823 0.076 0.000 0.863 254 V HN 0.127 nan 8.190 nan 0.000 0.436 255 A N 0.377 123.273 122.820 0.127 0.000 3.415 255 A HA 0.670 5.401 4.320 0.685 0.000 0.244 255 A C -1.661 176.015 177.584 0.154 0.000 0.988 255 A CA -0.528 51.580 52.037 0.118 0.000 0.991 255 A CB 0.337 19.422 19.000 0.142 0.000 1.240 255 A HN 0.331 nan 8.150 nan 0.000 0.541 256 P HA -0.168 nan 4.420 nan 0.000 0.217 256 P C 0.695 178.061 177.300 0.109 0.000 1.148 256 P CA 1.344 64.522 63.100 0.131 0.000 0.828 256 P CB 0.268 32.029 31.700 0.102 0.000 0.783 257 D N -0.721 119.726 120.400 0.079 0.000 2.269 257 D HA -0.027 5.024 4.640 0.685 0.000 0.208 257 D C 0.918 177.249 176.300 0.051 0.000 0.963 257 D CA 0.492 54.516 54.000 0.039 0.000 0.864 257 D CB -0.292 40.519 40.800 0.018 0.000 0.936 257 D HN 0.250 nan 8.370 nan 0.000 0.505 258 I N 2.014 122.661 120.570 0.128 0.000 2.581 258 I HA -0.077 4.504 4.170 0.685 0.000 0.285 258 I C 0.080 176.305 176.117 0.180 0.000 1.129 258 I CA -0.072 61.340 61.300 0.186 0.000 1.397 258 I CB 0.745 38.943 38.000 0.331 0.000 1.399 258 I HN -0.333 nan 8.210 nan 0.000 0.537 259 V N 8.402 128.344 119.914 0.045 0.000 2.356 259 V HA 0.072 4.603 4.120 0.685 0.000 0.258 259 V C 0.589 176.624 176.094 -0.099 0.000 1.065 259 V CA -0.048 62.192 62.300 -0.100 0.000 0.935 259 V CB 0.020 31.757 31.823 -0.143 0.000 1.061 259 V HN 0.934 nan 8.190 nan 0.000 0.484 260 W N 3.446 124.523 121.300 -0.372 0.000 2.413 260 W HA 0.241 5.313 4.660 0.685 0.000 0.288 260 W C 0.014 176.160 176.519 -0.623 0.000 0.958 260 W CA 0.175 57.173 57.345 -0.577 0.000 1.333 260 W CB -0.170 28.587 29.460 -1.172 0.000 1.002 260 W HN 0.624 nan 8.180 nan 0.000 0.562 261 D N 1.003 120.485 120.400 -1.530 0.000 2.406 261 D HA 0.143 5.194 4.640 0.685 0.000 0.288 261 D C 0.838 176.651 176.300 -0.812 0.000 1.186 261 D CA -0.386 52.685 54.000 -1.549 0.000 1.098 261 D CB -0.541 39.188 40.800 -1.785 0.000 1.160 261 D HN -0.235 nan 8.370 nan 0.000 0.561 262 F N -0.539 119.147 119.950 -0.440 0.000 2.664 262 F HA 0.114 5.047 4.527 0.676 0.000 0.297 262 F C 2.269 177.950 175.800 -0.198 0.000 1.164 262 F CA 0.367 58.233 58.000 -0.223 0.000 1.472 262 F CB -0.531 38.403 39.000 -0.110 0.000 1.108 262 F HN 0.061 nan 8.300 nan 0.000 0.596 263 R N -0.193 120.212 120.500 -0.159 0.000 2.189 263 R HA -0.003 4.748 4.340 0.685 0.000 0.223 263 R C 0.397 176.582 176.300 -0.192 0.000 1.092 263 R CA 0.478 56.461 56.100 -0.196 0.000 0.989 263 R CB -0.155 29.955 30.300 -0.317 0.000 0.876 263 R HN 0.216 nan 8.270 nan 0.000 0.457 264 L N 1.567 122.657 121.223 -0.222 0.000 2.278 264 L HA 0.180 4.931 4.340 0.685 0.000 0.287 264 L C -1.682 175.174 176.870 -0.024 0.000 1.072 264 L CA -1.930 52.744 54.840 -0.276 0.000 0.819 264 L CB 1.295 43.175 42.059 -0.298 0.000 1.176 264 L HN -0.179 nan 8.230 nan 0.000 0.435 265 P HA -0.171 nan 4.420 nan 0.000 0.216 265 P C 1.203 178.651 177.300 0.246 0.000 1.153 265 P CA 1.466 64.666 63.100 0.167 0.000 0.858 265 P CB 0.139 31.932 31.700 0.154 0.000 0.789 266 R N -1.001 119.755 120.500 0.427 0.000 2.235 266 R HA 0.027 4.778 4.340 0.685 0.000 0.213 266 R C 0.177 176.554 176.300 0.128 0.000 1.059 266 R CA 0.259 56.449 56.100 0.149 0.000 0.997 266 R CB -0.511 29.676 30.300 -0.188 0.000 0.884 266 R HN 0.092 nan 8.270 nan 0.000 0.462 267 V N 2.349 122.349 119.914 0.144 0.000 2.397 267 V HA -0.008 4.523 4.120 0.685 0.000 0.262 267 V C 0.726 176.946 176.094 0.210 0.000 1.047 267 V CA 0.578 62.910 62.300 0.053 0.000 1.003 267 V CB 1.069 32.801 31.823 -0.151 0.000 1.037 267 V HN 0.049 nan 8.190 nan 0.000 0.480 268 K N 2.599 123.132 120.400 0.221 0.000 2.361 268 K HA 0.174 4.905 4.320 0.685 0.000 0.194 268 K C 0.547 177.414 176.600 0.445 0.000 1.032 268 K CA 0.340 56.833 56.287 0.345 0.000 1.048 268 K CB 0.445 33.131 32.500 0.310 0.000 0.842 268 K HN 0.852 nan 8.250 nan 0.000 0.526 269 S N -1.096 114.754 115.700 0.249 0.000 2.567 269 S HA 0.633 5.514 4.470 0.685 0.000 0.270 269 S C -0.976 173.362 174.600 -0.436 0.000 1.152 269 S CA -1.110 57.114 58.200 0.039 0.000 0.835 269 S CB 1.247 64.394 63.200 -0.089 0.000 1.115 269 S HN -0.043 nan 8.310 nan 0.000 0.459 270 I N 1.626 121.918 120.570 -0.463 0.000 2.722 270 I HA 0.607 5.188 4.170 0.685 0.000 0.295 270 I C -0.627 175.297 176.117 -0.322 0.000 1.161 270 I CA -0.656 60.209 61.300 -0.724 0.000 1.032 270 I CB 2.687 40.060 38.000 -1.044 0.000 1.244 270 I HN 0.940 nan 8.210 nan 0.000 0.421 271 S N 3.584 119.140 115.700 -0.241 0.000 2.568 271 S HA 0.993 5.874 4.470 0.685 0.000 0.293 271 S C -0.763 173.928 174.600 0.152 0.000 1.089 271 S CA -0.687 57.592 58.200 0.132 0.000 0.945 271 S CB 2.654 66.011 63.200 0.261 0.000 1.077 271 S HN 0.970 nan 8.310 nan 0.000 0.485 272 A N 0.997 124.041 122.820 0.374 0.000 2.612 272 A HA 0.787 5.518 4.320 0.685 0.000 0.293 272 A C -0.766 177.096 177.584 0.463 0.000 1.075 272 A CA -0.840 51.440 52.037 0.405 0.000 0.680 272 A CB 1.271 20.547 19.000 0.461 0.000 1.279 272 A HN 0.818 nan 8.150 nan 0.000 0.411 273 S N 0.590 116.542 115.700 0.421 0.000 2.410 273 S HA 0.438 5.319 4.470 0.685 0.000 0.304 273 S C 1.405 176.192 174.600 0.311 0.000 1.095 273 S CA 0.103 58.409 58.200 0.176 0.000 1.089 273 S CB 1.221 64.467 63.200 0.076 0.000 0.968 273 S HN 1.257 nan 8.310 nan 0.000 0.480 274 G N 2.267 111.182 108.800 0.191 0.000 2.422 274 G HA2 -0.207 4.164 3.960 0.685 0.000 0.218 274 G HA3 -0.207 4.164 3.960 0.685 0.000 0.218 274 G C 1.059 175.973 174.900 0.024 0.000 1.146 274 G CA 0.484 45.687 45.100 0.171 0.000 0.769 274 G HN 0.931 nan 8.290 nan 0.000 0.547 275 H N -0.348 118.780 119.070 0.096 0.000 2.556 275 H HA 0.308 5.275 4.556 0.686 0.000 0.268 275 H C 1.427 176.760 175.328 0.008 0.000 0.996 275 H CA 0.393 56.459 56.048 0.031 0.000 1.157 275 H CB 0.215 29.976 29.762 -0.002 0.000 1.355 275 H HN 0.282 nan 8.280 nan 0.000 0.597 276 K N 0.485 121.004 120.400 0.198 0.000 4.183 276 K HA 0.159 4.890 4.320 0.685 0.000 0.171 276 K C 0.775 177.326 176.600 -0.081 0.000 1.146 276 K CA -0.355 55.962 56.287 0.050 0.000 1.795 276 K CB 0.065 32.678 32.500 0.189 0.000 2.483 276 K HN 0.018 nan 8.250 nan 0.000 0.523 277 F N 1.265 121.403 119.950 0.313 0.000 2.802 277 F HA 0.078 5.016 4.527 0.686 0.000 0.300 277 F C 1.828 177.823 175.800 0.325 0.000 1.168 277 F CA 0.363 58.551 58.000 0.313 0.000 1.433 277 F CB -0.243 38.974 39.000 0.361 0.000 1.115 277 F HN 0.446 nan 8.300 nan 0.000 0.582 278 G N -0.484 108.435 108.800 0.199 0.000 2.650 278 G HA2 -0.005 4.366 3.960 0.685 0.000 0.214 278 G HA3 -0.005 4.366 3.960 0.685 0.000 0.214 278 G C 1.189 176.109 174.900 0.034 0.000 1.136 278 G CA 0.314 45.154 45.100 -0.433 0.000 0.789 278 G HN 0.458 nan 8.290 nan 0.000 0.536 279 L N -2.207 119.067 121.223 0.084 0.000 4.884 279 L HA -0.207 4.544 4.340 0.685 0.000 0.430 279 L C 1.299 178.207 176.870 0.062 0.000 1.087 279 L CA -0.003 54.871 54.840 0.055 0.000 1.033 279 L CB -2.260 39.789 42.059 -0.018 0.000 2.030 279 L HN 0.392 nan 8.230 nan 0.000 0.762 280 A N 0.373 123.224 122.820 0.052 0.000 2.287 280 A HA 0.755 5.486 4.320 0.685 0.000 0.273 280 A C -1.853 175.780 177.584 0.080 0.000 1.091 280 A CA -0.920 51.152 52.037 0.058 0.000 0.817 280 A CB 0.221 19.247 19.000 0.043 0.000 1.069 280 A HN 0.084 nan 8.150 nan 0.000 0.492 281 P HA 0.199 nan 4.420 nan 0.000 0.274 281 P C -0.421 176.910 177.300 0.052 0.000 1.246 281 P CA -0.275 62.837 63.100 0.020 0.000 0.795 281 P CB 0.415 32.089 31.700 -0.043 0.000 1.006 282 L N 0.899 122.115 121.223 -0.010 0.000 2.615 282 L HA 0.082 4.833 4.340 0.685 0.000 0.284 282 L C 1.616 178.490 176.870 0.005 0.000 1.237 282 L CA 1.577 56.369 54.840 -0.081 0.000 0.905 282 L CB -1.033 40.921 42.059 -0.176 0.000 1.149 282 L HN 0.915 nan 8.230 nan 0.000 0.499 283 G N 2.062 110.969 108.800 0.178 0.000 2.145 283 G HA2 -0.182 4.189 3.960 0.685 0.000 0.145 283 G HA3 -0.182 4.189 3.960 0.685 0.000 0.145 283 G C -0.439 174.461 174.900 -0.001 0.000 1.017 283 G CA -0.305 44.837 45.100 0.071 0.000 0.682 283 G HN 0.722 nan 8.290 nan 0.000 0.504 284 C N 0.690 120.022 119.300 0.053 0.000 2.481 284 C HA 0.914 5.785 4.460 0.685 0.000 0.324 284 C C 0.608 175.301 174.990 -0.495 0.000 1.170 284 C CA 0.653 59.500 59.018 -0.285 0.000 1.361 284 C CB 0.613 28.247 27.740 -0.177 0.000 1.977 284 C HN 1.381 nan 8.230 nan 0.000 0.459 285 G N 3.515 111.943 108.800 -0.619 0.000 2.672 285 G HA2 0.806 5.177 3.960 0.685 0.000 0.292 285 G HA3 0.806 5.177 3.960 0.685 0.000 0.292 285 G C -2.115 172.393 174.900 -0.654 0.000 1.375 285 G CA -0.531 44.297 45.100 -0.453 0.000 0.890 285 G HN 0.737 nan 8.290 nan 0.000 0.476 286 W N -0.622 120.782 121.300 0.172 0.000 3.127 286 W HA 0.614 5.684 4.660 0.684 0.000 0.330 286 W C -0.895 175.756 176.519 0.219 0.000 1.187 286 W CA -0.938 56.533 57.345 0.209 0.000 1.198 286 W CB 2.554 32.175 29.460 0.268 0.000 1.408 286 W HN 0.430 nan 8.180 nan 0.000 0.529 287 V N 5.366 125.521 119.914 0.403 0.000 2.668 287 V HA 0.633 5.164 4.120 0.685 0.000 0.304 287 V C -1.421 174.744 176.094 0.118 0.000 1.071 287 V CA -0.791 61.605 62.300 0.160 0.000 0.894 287 V CB 1.159 32.907 31.823 -0.125 0.000 1.008 287 V HN 0.436 nan 8.190 nan 0.000 0.425 288 I N 6.063 126.729 120.570 0.161 0.000 2.569 288 I HA 0.532 5.113 4.170 0.685 0.000 0.296 288 I C -0.527 175.687 176.117 0.162 0.000 1.028 288 I CA -0.615 60.855 61.300 0.284 0.000 1.082 288 I CB 2.061 40.381 38.000 0.534 0.000 1.264 288 I HN 0.603 nan 8.210 nan 0.000 0.429 289 W N 4.387 125.867 121.300 0.301 0.000 2.570 289 W HA 0.382 5.451 4.660 0.682 0.000 0.337 289 W C 1.444 177.881 176.519 -0.135 0.000 1.067 289 W CA -0.602 56.868 57.345 0.209 0.000 1.229 289 W CB 1.857 31.423 29.460 0.176 0.000 1.355 289 W HN 0.669 nan 8.180 nan 0.000 0.555 290 R N 0.798 121.282 120.500 -0.026 0.000 2.103 290 R HA -0.219 4.532 4.340 0.685 0.000 0.242 290 R C -0.274 175.900 176.300 -0.210 0.000 1.142 290 R CA 2.496 58.334 56.100 -0.436 0.000 0.960 290 R CB 0.025 30.286 30.300 -0.065 0.000 0.858 290 R HN 0.663 nan 8.270 nan 0.000 0.439 291 D N -3.722 116.678 120.400 0.000 0.000 2.792 291 D HA 0.035 5.086 4.640 0.685 0.000 0.335 291 D C -0.033 176.295 176.300 0.047 0.000 1.353 291 D CA -0.711 53.293 54.000 0.007 0.000 0.839 291 D CB 0.080 40.873 40.800 -0.011 0.000 1.396 291 D HN -0.231 nan 8.370 nan 0.000 0.479 292 E N 0.139 120.347 120.200 0.014 0.000 2.085 292 E HA -0.233 4.528 4.350 0.685 0.000 0.194 292 E C 1.448 178.032 176.600 -0.026 0.000 0.994 292 E CA 1.507 57.899 56.400 -0.013 0.000 0.801 292 E CB -0.072 29.618 29.700 -0.018 0.000 0.743 292 E HN 0.725 nan 8.360 nan 0.000 0.453 293 E N 0.547 120.748 120.200 0.002 0.000 2.153 293 E HA -0.134 4.627 4.350 0.685 0.000 0.194 293 E C 1.878 178.498 176.600 0.034 0.000 0.988 293 E CA 0.865 57.272 56.400 0.012 0.000 0.811 293 E CB 0.001 29.718 29.700 0.027 0.000 0.746 293 E HN 0.185 nan 8.360 nan 0.000 0.466 294 A N 0.636 123.501 122.820 0.076 0.000 2.067 294 A HA -0.041 4.690 4.320 0.685 0.000 0.219 294 A C 1.089 178.705 177.584 0.054 0.000 1.158 294 A CA 0.432 52.572 52.037 0.171 0.000 0.661 294 A CB -0.068 19.128 19.000 0.326 0.000 0.801 294 A HN 0.279 nan 8.150 nan 0.000 0.452 295 L N 0.707 121.818 121.223 -0.187 0.000 2.295 295 L HA 0.498 5.249 4.340 0.685 0.000 0.281 295 L C -2.889 173.770 176.870 -0.352 0.000 1.018 295 L CA -2.556 51.965 54.840 -0.531 0.000 0.841 295 L CB 1.268 42.807 42.059 -0.867 0.000 1.218 295 L HN -0.165 nan 8.230 nan 0.000 0.424 296 P HA 0.069 nan 4.420 nan 0.000 0.261 296 P C -0.004 177.105 177.300 -0.318 0.000 1.203 296 P CA -0.012 62.975 63.100 -0.188 0.000 0.767 296 P CB 0.501 32.166 31.700 -0.058 0.000 0.785 297 Q N 2.285 121.949 119.800 -0.226 0.000 2.364 297 Q HA -0.176 4.575 4.340 0.685 0.000 0.209 297 Q C 1.070 176.905 176.000 -0.275 0.000 0.977 297 Q CA 1.415 57.073 55.803 -0.242 0.000 0.885 297 Q CB -0.147 28.499 28.738 -0.154 0.000 0.941 297 Q HN 0.540 nan 8.270 nan 0.000 0.464 298 E N 0.174 120.234 120.200 -0.233 0.000 2.333 298 E HA -0.078 4.683 4.350 0.685 0.000 0.198 298 E C 1.421 177.786 176.600 -0.392 0.000 1.007 298 E CA 0.549 56.819 56.400 -0.218 0.000 0.845 298 E CB -0.070 29.636 29.700 0.011 0.000 0.766 298 E HN 0.315 nan 8.360 nan 0.000 0.507 299 L N -0.149 120.736 121.223 -0.563 0.000 2.607 299 L HA 0.158 4.909 4.340 0.685 0.000 0.228 299 L C -0.103 176.494 176.870 -0.454 0.000 1.123 299 L CA -0.238 54.201 54.840 -0.668 0.000 0.890 299 L CB 0.510 41.829 42.059 -1.233 0.000 1.103 299 L HN -0.102 nan 8.230 nan 0.000 0.468 300 V N 0.020 119.708 119.914 -0.378 0.000 2.427 300 V HA 0.324 4.855 4.120 0.685 0.000 0.286 300 V C -0.488 175.533 176.094 -0.122 0.000 1.034 300 V CA -0.364 61.865 62.300 -0.117 0.000 0.893 300 V CB 1.554 33.285 31.823 -0.153 0.000 0.982 300 V HN -0.084 nan 8.190 nan 0.000 0.452 301 F N 2.860 122.843 119.950 0.055 0.000 2.482 301 F HA 0.504 5.442 4.527 0.684 0.000 0.331 301 F C 0.549 176.397 175.800 0.081 0.000 1.115 301 F CA -0.799 57.241 58.000 0.066 0.000 0.955 301 F CB 1.536 40.595 39.000 0.099 0.000 1.136 301 F HN 0.396 nan 8.300 nan 0.000 0.452 302 N N 2.006 120.807 118.700 0.169 0.000 2.518 302 N HA 0.520 5.671 4.740 0.685 0.000 0.283 302 N C -1.055 174.529 175.510 0.123 0.000 1.119 302 N CA -0.205 52.920 53.050 0.125 0.000 0.983 302 N CB 2.127 40.647 38.487 0.054 0.000 1.139 302 N HN 0.225 nan 8.380 nan 0.000 0.465 303 V N 1.364 121.322 119.914 0.072 0.000 2.656 303 V HA 0.200 4.731 4.120 0.685 0.000 0.307 303 V C -0.235 175.663 176.094 -0.326 0.000 1.051 303 V CA -1.038 61.208 62.300 -0.089 0.000 0.893 303 V CB 2.246 34.014 31.823 -0.092 0.000 0.999 303 V HN 0.500 nan 8.190 nan 0.000 0.426 304 D N 2.705 122.917 120.400 -0.314 0.000 2.382 304 D HA 0.390 5.441 4.640 0.685 0.000 0.245 304 D C -1.078 174.899 176.300 -0.538 0.000 1.120 304 D CA 0.701 54.535 54.000 -0.276 0.000 0.890 304 D CB 1.025 41.748 40.800 -0.129 0.000 1.201 304 D HN 0.429 nan 8.370 nan 0.000 0.433 305 Y N 0.333 120.643 120.300 0.016 0.000 2.544 305 Y HA 0.078 5.039 4.550 0.685 0.000 0.342 305 Y C 0.684 176.581 175.900 -0.004 0.000 1.062 305 Y CA -0.894 57.206 58.100 0.000 0.000 1.023 305 Y CB 1.238 39.689 38.460 -0.015 0.000 1.308 305 Y HN 0.086 nan 8.280 nan 0.000 0.457 306 L N 1.972 123.286 121.223 0.152 0.000 2.129 306 L HA -0.071 4.680 4.340 0.685 0.000 0.212 306 L C 1.869 178.780 176.870 0.067 0.000 1.087 306 L CA 2.470 57.356 54.840 0.077 0.000 0.757 306 L CB -0.742 41.346 42.059 0.049 0.000 0.896 306 L HN 0.968 nan 8.230 nan 0.000 0.434 307 G N -1.575 107.273 108.800 0.080 0.000 3.262 307 G HA2 0.447 4.818 3.960 0.685 0.000 0.228 307 G HA3 0.447 4.818 3.960 0.685 0.000 0.228 307 G C 0.503 175.440 174.900 0.060 0.000 1.197 307 G CA 0.358 45.485 45.100 0.046 0.000 0.819 307 G HN 0.795 nan 8.290 nan 0.000 0.531 308 G N -0.262 108.595 108.800 0.094 0.000 2.617 308 G HA2 0.088 4.459 3.960 0.685 0.000 0.686 308 G HA3 0.088 4.459 3.960 0.685 0.000 0.686 308 G C -0.249 174.748 174.900 0.162 0.000 1.214 308 G CA -0.407 44.747 45.100 0.090 0.000 0.796 308 G HN 0.845 nan 8.290 nan 0.000 0.654 309 Q N 0.189 120.064 119.800 0.125 0.000 2.394 309 Q HA 0.688 5.439 4.340 0.685 0.000 0.248 309 Q C -0.046 176.078 176.000 0.205 0.000 0.992 309 Q CA -0.303 55.596 55.803 0.160 0.000 0.888 309 Q CB 1.278 30.052 28.738 0.062 0.000 1.257 309 Q HN 0.638 nan 8.270 nan 0.000 0.462 310 I N 1.147 121.906 120.570 0.314 0.000 2.582 310 I HA 0.404 4.985 4.170 0.685 0.000 0.292 310 I C 0.110 176.350 176.117 0.204 0.000 1.066 310 I CA -1.200 60.235 61.300 0.224 0.000 1.053 310 I CB 2.224 40.322 38.000 0.163 0.000 1.241 310 I HN 0.867 nan 8.210 nan 0.000 0.421 311 G N 2.460 111.340 108.800 0.133 0.000 2.390 311 G HA2 0.462 4.833 3.960 0.685 0.000 0.270 311 G HA3 0.462 4.833 3.960 0.685 0.000 0.270 311 G C -0.571 174.434 174.900 0.175 0.000 1.211 311 G CA -0.013 45.171 45.100 0.140 0.000 0.842 311 G HN 0.500 nan 8.290 nan 0.000 0.519 312 T N 0.681 115.383 114.554 0.247 0.000 2.886 312 T HA 0.529 5.290 4.350 0.685 0.000 0.292 312 T C -1.701 173.254 174.700 0.425 0.000 1.012 312 T CA -0.554 61.723 62.100 0.295 0.000 0.982 312 T CB 0.973 70.003 68.868 0.270 0.000 1.018 312 T HN 0.369 nan 8.240 nan 0.000 0.451 313 F N 4.962 125.051 119.950 0.232 0.000 2.564 313 F HA 0.781 5.718 4.527 0.683 0.000 0.368 313 F C -0.613 175.340 175.800 0.255 0.000 1.127 313 F CA -1.112 57.011 58.000 0.206 0.000 1.170 313 F CB 0.079 39.131 39.000 0.085 0.000 1.397 313 F HN 0.777 nan 8.300 nan 0.000 0.493 314 A N 4.907 127.820 122.820 0.155 0.000 2.606 314 A HA 0.612 5.343 4.320 0.685 0.000 0.293 314 A C -0.038 177.576 177.584 0.051 0.000 1.082 314 A CA -0.605 51.450 52.037 0.031 0.000 0.685 314 A CB 0.885 20.021 19.000 0.227 0.000 1.284 314 A HN 0.520 nan 8.150 nan 0.000 0.408 315 I N 0.370 120.942 120.570 0.004 0.000 2.584 315 I HA -0.026 4.555 4.170 0.685 0.000 0.255 315 I C 0.609 176.768 176.117 0.071 0.000 1.145 315 I CA 0.459 61.786 61.300 0.045 0.000 1.462 315 I CB -0.019 38.009 38.000 0.047 0.000 1.102 315 I HN 0.543 nan 8.210 nan 0.000 0.433 316 N N -0.102 118.639 118.700 0.068 0.000 2.476 316 N HA 0.207 5.358 4.740 0.685 0.000 0.275 316 N C -0.071 175.609 175.510 0.284 0.000 1.190 316 N CA -0.175 52.940 53.050 0.107 0.000 0.977 316 N CB 1.927 40.410 38.487 -0.006 0.000 1.200 316 N HN -0.077 nan 8.380 nan 0.000 0.515 317 F N 0.234 120.248 119.950 0.106 0.000 2.053 317 F HA 0.283 5.221 4.527 0.684 0.000 0.213 317 F C 0.566 176.495 175.800 0.216 0.000 1.216 317 F CA -0.135 57.970 58.000 0.174 0.000 1.287 317 F CB -0.415 38.644 39.000 0.097 0.000 1.781 317 F HN 0.200 nan 8.300 nan 0.000 0.297 318 S N 2.451 118.302 115.700 0.252 0.000 2.549 318 S HA 0.502 5.383 4.470 0.685 0.000 0.283 318 S C -0.668 173.994 174.600 0.104 0.000 1.320 318 S CA -0.288 57.988 58.200 0.125 0.000 1.058 318 S CB -0.038 63.260 63.200 0.163 0.000 0.882 318 S HN 0.497 nan 8.310 nan 0.000 0.498 319 R N 1.360 121.907 120.500 0.079 0.000 2.825 319 R HA 0.375 5.126 4.340 0.685 0.000 0.274 319 R C -3.668 172.639 176.300 0.011 0.000 1.026 319 R CA -1.695 54.414 56.100 0.015 0.000 0.867 319 R CB 0.340 30.606 30.300 -0.056 0.000 1.268 319 R HN 0.302 nan 8.270 nan 0.000 0.491 320 P HA 0.107 nan 4.420 nan 0.000 0.275 320 P C -0.180 177.098 177.300 -0.036 0.000 1.227 320 P CA -0.183 62.883 63.100 -0.056 0.000 0.781 320 P CB 1.592 33.249 31.700 -0.071 0.000 0.906 321 A N 2.789 125.602 122.820 -0.011 0.000 2.275 321 A HA 0.232 4.964 4.320 0.685 0.000 0.212 321 A C 2.124 179.720 177.584 0.019 0.000 1.201 321 A CA 0.837 52.911 52.037 0.063 0.000 0.843 321 A CB -1.102 17.955 19.000 0.096 0.000 0.873 321 A HN 0.605 nan 8.150 nan 0.000 0.492 322 G N 0.025 108.809 108.800 -0.026 0.000 2.442 322 G HA2 -0.257 4.114 3.960 0.685 0.000 0.219 322 G HA3 -0.257 4.114 3.960 0.685 0.000 0.219 322 G C 1.428 176.319 174.900 -0.014 0.000 1.141 322 G CA 1.202 46.287 45.100 -0.024 0.000 0.763 322 G HN 0.556 nan 8.290 nan 0.000 0.554 323 Q N -0.284 119.494 119.800 -0.036 0.000 2.172 323 Q HA 0.074 4.825 4.340 0.685 0.000 0.200 323 Q C 2.751 178.761 176.000 0.016 0.000 0.964 323 Q CA 0.721 56.507 55.803 -0.029 0.000 0.855 323 Q CB -0.204 28.492 28.738 -0.070 0.000 0.918 323 Q HN 0.365 nan 8.270 nan 0.000 0.444 324 V N 0.335 120.271 119.914 0.036 0.000 2.307 324 V HA -0.231 4.300 4.120 0.685 0.000 0.245 324 V C 1.962 178.167 176.094 0.185 0.000 1.045 324 V CA 1.525 63.917 62.300 0.154 0.000 1.024 324 V CB -0.376 31.573 31.823 0.210 0.000 0.651 324 V HN 0.366 nan 8.190 nan 0.000 0.449 325 I N 0.419 121.073 120.570 0.141 0.000 2.226 325 I HA -0.246 4.335 4.170 0.685 0.000 0.245 325 I C 2.622 178.851 176.117 0.187 0.000 1.100 325 I CA 1.544 62.946 61.300 0.169 0.000 1.374 325 I CB -0.546 37.519 38.000 0.109 0.000 1.057 325 I HN 0.292 nan 8.210 nan 0.000 0.413 326 A N 0.048 122.935 122.820 0.111 0.000 1.930 326 A HA -0.270 4.462 4.320 0.685 0.000 0.217 326 A C 2.230 179.884 177.584 0.116 0.000 1.175 326 A CA 1.795 53.900 52.037 0.112 0.000 0.627 326 A CB -0.573 18.452 19.000 0.042 0.000 0.815 326 A HN 0.420 nan 8.150 nan 0.000 0.443 327 Q N -1.308 118.517 119.800 0.042 0.000 2.050 327 Q HA -0.223 4.528 4.340 0.685 0.000 0.202 327 Q C 1.847 177.600 176.000 -0.411 0.000 0.980 327 Q CA 2.265 57.962 55.803 -0.176 0.000 0.840 327 Q CB -0.648 28.072 28.738 -0.031 0.000 0.898 327 Q HN 0.682 nan 8.270 nan 0.000 0.424 328 Y N -0.218 119.949 120.300 -0.223 0.000 2.165 328 Y HA -0.277 4.684 4.550 0.684 0.000 0.286 328 Y C 2.027 177.950 175.900 0.038 0.000 1.155 328 Y CA 1.831 59.879 58.100 -0.086 0.000 1.164 328 Y CB -0.809 37.694 38.460 0.073 0.000 0.978 328 Y HN 0.384 nan 8.280 nan 0.000 0.513 329 Y N 1.187 121.443 120.300 -0.074 0.000 2.165 329 Y HA -0.223 4.738 4.550 0.685 0.000 0.286 329 Y C 2.165 178.018 175.900 -0.079 0.000 1.155 329 Y CA 2.246 60.285 58.100 -0.102 0.000 1.164 329 Y CB -0.393 38.057 38.460 -0.017 0.000 0.978 329 Y HN 0.121 nan 8.280 nan 0.000 0.513 330 E N -0.124 119.972 120.200 -0.173 0.000 2.051 330 E HA -0.167 4.594 4.350 0.685 0.000 0.192 330 E C 2.133 178.779 176.600 0.077 0.000 0.991 330 E CA 1.181 57.480 56.400 -0.168 0.000 0.799 330 E CB -0.735 28.959 29.700 -0.010 0.000 0.748 330 E HN 0.454 nan 8.360 nan 0.000 0.449 331 F N 1.029 120.994 119.950 0.024 0.000 2.095 331 F HA -0.129 4.810 4.527 0.686 0.000 0.298 331 F C 2.500 178.241 175.800 -0.098 0.000 1.104 331 F CA 0.534 58.564 58.000 0.049 0.000 1.232 331 F CB -1.217 37.790 39.000 0.011 0.000 0.987 331 F HN -0.001 nan 8.300 nan 0.000 0.475 332 L N -0.569 120.597 121.223 -0.095 0.000 2.027 332 L HA -0.190 4.561 4.340 0.685 0.000 0.206 332 L C 2.887 179.651 176.870 -0.178 0.000 1.074 332 L CA 1.240 55.951 54.840 -0.215 0.000 0.745 332 L CB -0.347 41.461 42.059 -0.418 0.000 0.898 332 L HN 0.043 nan 8.230 nan 0.000 0.433 333 R N 0.301 120.618 120.500 -0.305 0.000 2.092 333 R HA -0.119 4.632 4.340 0.685 0.000 0.231 333 R C 2.031 178.221 176.300 -0.183 0.000 1.119 333 R CA 1.426 57.341 56.100 -0.308 0.000 0.970 333 R CB -0.177 29.748 30.300 -0.625 0.000 0.864 333 R HN 0.369 nan 8.270 nan 0.000 0.440 334 L N -0.835 120.300 121.223 -0.146 0.000 2.189 334 L HA 0.208 4.959 4.340 0.685 0.000 0.199 334 L C 1.339 178.225 176.870 0.027 0.000 1.074 334 L CA 0.613 55.395 54.840 -0.097 0.000 0.783 334 L CB -0.676 41.228 42.059 -0.259 0.000 0.955 334 L HN 0.424 nan 8.230 nan 0.000 0.460 335 G N 0.174 109.057 108.800 0.139 0.000 2.804 335 G HA2 -0.308 4.063 3.960 0.685 0.000 0.230 335 G HA3 -0.308 4.063 3.960 0.685 0.000 0.230 335 G C 0.380 175.374 174.900 0.156 0.000 1.386 335 G CA 0.248 45.418 45.100 0.118 0.000 0.875 335 G HN 0.231 nan 8.290 nan 0.000 0.557 336 R N 0.123 120.710 120.500 0.144 0.000 2.105 336 R HA -0.080 4.671 4.340 0.685 0.000 0.239 336 R C 2.577 178.952 176.300 0.126 0.000 1.135 336 R CA 1.898 58.134 56.100 0.227 0.000 0.967 336 R CB -0.262 30.181 30.300 0.239 0.000 0.861 336 R HN 0.760 nan 8.270 nan 0.000 0.442 337 E N 0.104 120.353 120.200 0.081 0.000 2.038 337 E HA -0.172 4.589 4.350 0.685 0.000 0.195 337 E C 2.029 178.629 176.600 0.001 0.000 1.000 337 E CA 1.558 57.984 56.400 0.044 0.000 0.803 337 E CB -0.228 29.489 29.700 0.028 0.000 0.750 337 E HN 0.410 nan 8.360 nan 0.000 0.448 338 G N -0.848 107.937 108.800 -0.026 0.000 2.403 338 G HA2 -0.237 4.134 3.960 0.685 0.000 0.216 338 G HA3 -0.237 4.134 3.960 0.685 0.000 0.216 338 G C 1.143 175.929 174.900 -0.190 0.000 1.154 338 G CA 0.742 45.780 45.100 -0.104 0.000 0.784 338 G HN 0.291 nan 8.290 nan 0.000 0.538 339 Y N 1.367 121.468 120.300 -0.331 0.000 2.200 339 Y HA -0.098 4.864 4.550 0.687 0.000 0.290 339 Y C 3.342 179.010 175.900 -0.386 0.000 1.137 339 Y CA 1.793 59.558 58.100 -0.558 0.000 1.163 339 Y CB -0.436 37.151 38.460 -1.455 0.000 0.988 339 Y HN 0.133 nan 8.280 nan 0.000 0.518 340 T N -0.028 114.468 114.554 -0.097 0.000 2.720 340 T HA -0.206 4.555 4.350 0.685 0.000 0.268 340 T C 1.812 176.542 174.700 0.051 0.000 1.037 340 T CA 1.649 63.795 62.100 0.077 0.000 1.144 340 T CB -0.170 68.775 68.868 0.128 0.000 0.864 340 T HN 0.296 nan 8.240 nan 0.000 0.444 341 K N 0.367 120.762 120.400 -0.008 0.000 2.057 341 K HA -0.000 4.731 4.320 0.685 0.000 0.206 341 K C 2.372 178.949 176.600 -0.040 0.000 1.050 341 K CA 0.844 57.120 56.287 -0.020 0.000 0.935 341 K CB -0.338 32.135 32.500 -0.045 0.000 0.715 341 K HN 0.163 nan 8.250 nan 0.000 0.439 342 V N 1.926 121.784 119.914 -0.094 0.000 2.307 342 V HA -0.241 4.290 4.120 0.685 0.000 0.245 342 V C 2.351 178.437 176.094 -0.014 0.000 1.045 342 V CA 1.627 63.857 62.300 -0.117 0.000 1.024 342 V CB -0.429 31.260 31.823 -0.223 0.000 0.651 342 V HN 0.323 nan 8.190 nan 0.000 0.449 343 Q N -0.004 119.837 119.800 0.069 0.000 2.119 343 Q HA -0.165 4.587 4.340 0.685 0.000 0.201 343 Q C 2.004 178.148 176.000 0.240 0.000 0.972 343 Q CA 1.498 57.406 55.803 0.175 0.000 0.847 343 Q CB -0.844 28.086 28.738 0.321 0.000 0.903 343 Q HN 0.733 nan 8.270 nan 0.000 0.433 344 N N 0.582 119.403 118.700 0.202 0.000 2.166 344 N HA -0.134 5.017 4.740 0.685 0.000 0.186 344 N C 1.753 177.343 175.510 0.133 0.000 1.019 344 N CA 0.904 54.069 53.050 0.192 0.000 0.856 344 N CB -0.035 38.513 38.487 0.102 0.000 0.993 344 N HN 0.255 nan 8.380 nan 0.000 0.426 345 A N 0.524 123.379 122.820 0.058 0.000 1.902 345 A HA -0.119 4.612 4.320 0.685 0.000 0.217 345 A C 2.361 179.957 177.584 0.019 0.000 1.181 345 A CA 1.489 53.532 52.037 0.011 0.000 0.623 345 A CB -0.548 18.428 19.000 -0.041 0.000 0.818 345 A HN 0.177 nan 8.150 nan 0.000 0.443 346 S N -1.485 114.226 115.700 0.017 0.000 2.368 346 S HA -0.123 4.759 4.470 0.685 0.000 0.224 346 S C 1.838 176.420 174.600 -0.029 0.000 1.029 346 S CA 1.435 59.627 58.200 -0.013 0.000 0.988 346 S CB -0.541 62.630 63.200 -0.048 0.000 0.838 346 S HN 0.641 nan 8.310 nan 0.000 0.462 347 Y N 1.966 122.279 120.300 0.021 0.000 2.224 347 Y HA -0.149 4.812 4.550 0.685 0.000 0.289 347 Y C 2.715 178.621 175.900 0.011 0.000 1.146 347 Y CA 1.316 59.418 58.100 0.003 0.000 1.182 347 Y CB -0.555 37.903 38.460 -0.005 0.000 0.983 347 Y HN 0.318 nan 8.280 nan 0.000 0.524 348 Q N -0.107 119.791 119.800 0.164 0.000 2.061 348 Q HA -0.178 4.573 4.340 0.685 0.000 0.204 348 Q C 2.185 178.232 176.000 0.078 0.000 0.984 348 Q CA 2.269 58.124 55.803 0.088 0.000 0.846 348 Q CB -0.250 28.509 28.738 0.035 0.000 0.902 348 Q HN 0.340 nan 8.270 nan 0.000 0.421 349 V N 1.023 120.968 119.914 0.052 0.000 2.358 349 V HA -0.259 4.272 4.120 0.685 0.000 0.246 349 V C 2.399 178.568 176.094 0.126 0.000 1.047 349 V CA 1.687 64.021 62.300 0.056 0.000 1.035 349 V CB -1.094 30.711 31.823 -0.030 0.000 0.658 349 V HN 0.533 nan 8.190 nan 0.000 0.452 350 A N 0.267 123.151 122.820 0.105 0.000 1.865 350 A HA -0.192 4.539 4.320 0.685 0.000 0.217 350 A C 2.463 180.092 177.584 0.075 0.000 1.191 350 A CA 2.391 54.484 52.037 0.094 0.000 0.623 350 A CB -1.023 18.010 19.000 0.055 0.000 0.826 350 A HN 0.585 nan 8.150 nan 0.000 0.444 351 A N -1.641 121.231 122.820 0.087 0.000 1.940 351 A HA -0.158 4.573 4.320 0.685 0.000 0.219 351 A C 2.158 179.759 177.584 0.028 0.000 1.176 351 A CA 1.901 53.964 52.037 0.042 0.000 0.631 351 A CB -0.850 18.184 19.000 0.057 0.000 0.814 351 A HN 0.804 nan 8.150 nan 0.000 0.446 352 Y N 0.436 120.706 120.300 -0.050 0.000 2.145 352 Y HA -0.159 4.801 4.550 0.685 0.000 0.286 352 Y C 1.966 177.813 175.900 -0.089 0.000 1.145 352 Y CA 1.828 59.886 58.100 -0.070 0.000 1.148 352 Y CB -0.446 37.973 38.460 -0.067 0.000 0.981 352 Y HN 0.213 nan 8.280 nan 0.000 0.507 353 L N -0.325 120.804 121.223 -0.156 0.000 2.046 353 L HA -0.221 4.530 4.340 0.685 0.000 0.208 353 L C 2.778 179.493 176.870 -0.259 0.000 1.077 353 L CA 1.183 55.871 54.840 -0.254 0.000 0.747 353 L CB -1.010 41.022 42.059 -0.046 0.000 0.896 353 L HN 0.352 nan 8.230 nan 0.000 0.432 354 A N -0.099 122.613 122.820 -0.179 0.000 1.902 354 A HA -0.298 4.433 4.320 0.685 0.000 0.217 354 A C 1.968 179.282 177.584 -0.450 0.000 1.181 354 A CA 2.226 54.099 52.037 -0.274 0.000 0.623 354 A CB -0.633 18.217 19.000 -0.250 0.000 0.818 354 A HN 0.445 nan 8.150 nan 0.000 0.443 355 D N -0.851 119.341 120.400 -0.347 0.000 2.117 355 D HA -0.119 4.932 4.640 0.685 0.000 0.198 355 D C 1.923 178.036 176.300 -0.311 0.000 0.982 355 D CA 1.339 55.151 54.000 -0.313 0.000 0.828 355 D CB -0.014 40.663 40.800 -0.206 0.000 0.967 355 D HN 0.389 nan 8.370 nan 0.000 0.464 356 E N -0.108 119.850 120.200 -0.404 0.000 2.112 356 E HA -0.028 4.733 4.350 0.685 0.000 0.190 356 E C 2.414 178.826 176.600 -0.313 0.000 0.979 356 E CA 0.305 56.473 56.400 -0.387 0.000 0.814 356 E CB 0.004 29.351 29.700 -0.589 0.000 0.762 356 E HN 0.481 nan 8.360 nan 0.000 0.460 357 I N 1.198 121.559 120.570 -0.348 0.000 2.315 357 I HA -0.185 4.396 4.170 0.685 0.000 0.248 357 I C 2.422 178.522 176.117 -0.028 0.000 1.117 357 I CA 0.789 61.874 61.300 -0.358 0.000 1.404 357 I CB -0.319 37.346 38.000 -0.557 0.000 1.071 357 I HN -0.033 nan 8.210 nan 0.000 0.419 358 A N 1.053 123.900 122.820 0.046 0.000 2.024 358 A HA -0.219 4.512 4.320 0.685 0.000 0.220 358 A C 2.138 179.772 177.584 0.083 0.000 1.164 358 A CA 1.559 53.725 52.037 0.216 0.000 0.643 358 A CB -0.453 18.495 19.000 -0.086 0.000 0.806 358 A HN 0.397 nan 8.150 nan 0.000 0.451 359 K N -0.516 119.873 120.400 -0.018 0.000 2.487 359 K HA 0.225 4.956 4.320 0.685 0.000 0.192 359 K C 0.865 177.459 176.600 -0.010 0.000 1.027 359 K CA 0.354 56.622 56.287 -0.031 0.000 1.054 359 K CB -0.017 32.446 32.500 -0.062 0.000 0.824 359 K HN 0.488 nan 8.250 nan 0.000 0.510 360 L N -0.535 120.710 121.223 0.036 0.000 2.616 360 L HA 0.243 4.994 4.340 0.685 0.000 0.229 360 L C 0.864 177.772 176.870 0.063 0.000 1.110 360 L CA -0.374 54.520 54.840 0.092 0.000 0.884 360 L CB 0.622 42.769 42.059 0.146 0.000 1.115 360 L HN 0.111 nan 8.230 nan 0.000 0.481 361 G N -0.102 108.567 108.800 -0.219 0.000 2.506 361 G HA2 0.308 4.679 3.960 0.685 0.000 0.292 361 G HA3 0.308 4.679 3.960 0.685 0.000 0.292 361 G C -2.993 171.354 174.900 -0.922 0.000 1.425 361 G CA -0.493 44.208 45.100 -0.665 0.000 0.788 361 G HN -0.320 nan 8.290 nan 0.000 0.490 362 P HA 0.278 nan 4.420 nan 0.000 0.252 362 P C -1.365 175.754 177.300 -0.302 0.000 1.727 362 P CA 0.078 62.958 63.100 -0.366 0.000 1.134 362 P CB -0.443 31.129 31.700 -0.213 0.000 1.876 363 Y N -0.242 120.074 120.300 0.026 0.000 2.446 363 Y HA 0.486 5.447 4.550 0.685 0.000 0.338 363 Y C 0.865 176.751 175.900 -0.023 0.000 1.055 363 Y CA -1.543 56.530 58.100 -0.046 0.000 1.101 363 Y CB 1.731 40.018 38.460 -0.288 0.000 1.221 363 Y HN 0.229 nan 8.280 nan 0.000 0.460 364 E N 2.395 122.660 120.200 0.108 0.000 2.155 364 E HA 0.390 5.151 4.350 0.685 0.000 0.264 364 E C -1.739 174.879 176.600 0.031 0.000 0.886 364 E CA -0.554 55.917 56.400 0.119 0.000 0.752 364 E CB 0.673 30.425 29.700 0.086 0.000 1.133 364 E HN 0.462 nan 8.360 nan 0.000 0.414 365 F N 4.193 124.222 119.950 0.131 0.000 2.396 365 F HA 0.282 5.220 4.527 0.684 0.000 0.343 365 F C 1.218 177.071 175.800 0.088 0.000 1.104 365 F CA -0.296 57.779 58.000 0.126 0.000 1.161 365 F CB 0.819 39.861 39.000 0.069 0.000 1.146 365 F HN 0.540 nan 8.300 nan 0.000 0.522 366 I N 0.736 121.431 120.570 0.209 0.000 3.339 366 I HA 0.069 4.650 4.170 0.685 0.000 0.285 366 I C 0.209 176.401 176.117 0.124 0.000 1.201 366 I CA 0.614 61.994 61.300 0.133 0.000 1.434 366 I CB 0.586 38.632 38.000 0.076 0.000 1.152 366 I HN 0.477 nan 8.210 nan 0.000 0.443 367 C N 0.796 120.196 119.300 0.166 0.000 2.701 367 C HA 0.461 5.332 4.460 0.685 0.000 0.336 367 C C 0.846 175.937 174.990 0.169 0.000 1.123 367 C CA -0.231 58.852 59.018 0.109 0.000 1.326 367 C CB 1.004 28.773 27.740 0.049 0.000 1.833 367 C HN 0.472 nan 8.230 nan 0.000 0.473 368 T N 0.240 114.845 114.554 0.085 0.000 3.252 368 T HA 0.428 5.189 4.350 0.685 0.000 0.286 368 T C 1.077 175.792 174.700 0.025 0.000 1.013 368 T CA 0.711 62.832 62.100 0.034 0.000 0.914 368 T CB 0.056 68.877 68.868 -0.078 0.000 1.131 368 T HN 2.295 nan 8.240 nan 0.000 0.529 369 G N 2.300 111.132 108.800 0.054 0.000 2.176 369 G HA2 -0.262 4.109 3.960 0.685 0.000 0.252 369 G HA3 -0.262 4.109 3.960 0.685 0.000 0.252 369 G C -0.024 174.989 174.900 0.188 0.000 1.024 369 G CA -0.444 44.727 45.100 0.118 0.000 0.755 369 G HN 0.684 nan 8.290 nan 0.000 0.507 370 R N -0.184 120.357 120.500 0.068 0.000 2.265 370 R HA 0.304 5.055 4.340 0.685 0.000 0.314 370 R C -1.448 174.779 176.300 -0.121 0.000 1.053 370 R CA -1.621 54.468 56.100 -0.019 0.000 0.931 370 R CB 1.093 31.379 30.300 -0.023 0.000 1.024 370 R HN 0.040 nan 8.270 nan 0.000 0.457 371 P HA -0.183 nan 4.420 nan 0.000 0.218 371 P C 0.334 177.554 177.300 -0.134 0.000 1.148 371 P CA 1.263 63.975 63.100 -0.646 0.000 0.822 371 P CB 0.205 31.481 31.700 -0.706 0.000 0.784 372 D N -1.158 119.221 120.400 -0.035 0.000 2.347 372 D HA -0.103 4.948 4.640 0.685 0.000 0.213 372 D C 1.487 177.954 176.300 0.277 0.000 0.985 372 D CA 0.908 54.979 54.000 0.118 0.000 0.879 372 D CB -0.711 40.121 40.800 0.053 0.000 0.919 372 D HN 0.220 nan 8.370 nan 0.000 0.526 373 E N -0.526 119.757 120.200 0.138 0.000 2.290 373 E HA 0.360 5.121 4.350 0.685 0.000 0.197 373 E C 0.983 177.423 176.600 -0.266 0.000 0.948 373 E CA 0.391 56.862 56.400 0.118 0.000 0.895 373 E CB 0.862 30.581 29.700 0.030 0.000 0.865 373 E HN 0.330 nan 8.360 nan 0.000 0.486 374 G N 0.854 109.291 108.800 -0.604 0.000 2.435 374 G HA2 0.243 4.614 3.960 0.685 0.000 0.228 374 G HA3 0.243 4.614 3.960 0.685 0.000 0.228 374 G C -1.086 173.249 174.900 -0.941 0.000 1.198 374 G CA -0.550 43.681 45.100 -1.448 0.000 0.948 374 G HN 0.109 nan 8.290 nan 0.000 0.487 375 I N -1.159 119.002 120.570 -0.682 0.000 3.110 375 I HA 0.647 5.228 4.170 0.685 0.000 0.314 375 I C -2.358 173.514 176.117 -0.407 0.000 1.020 375 I CA -2.415 58.591 61.300 -0.490 0.000 1.169 375 I CB 1.850 39.562 38.000 -0.481 0.000 1.437 375 I HN 0.086 nan 8.210 nan 0.000 0.595 376 P HA 0.258 nan 4.420 nan 0.000 0.241 376 P C -1.009 176.163 177.300 -0.214 0.000 1.760 376 P CA 0.211 62.951 63.100 -0.599 0.000 1.081 376 P CB -0.113 31.137 31.700 -0.751 0.000 1.975 377 A N 1.227 123.972 122.820 -0.124 0.000 2.556 377 A HA 0.699 5.430 4.320 0.685 0.000 0.294 377 A C -1.165 176.432 177.584 0.023 0.000 1.091 377 A CA -0.621 51.382 52.037 -0.056 0.000 0.704 377 A CB 1.553 20.499 19.000 -0.091 0.000 1.300 377 A HN 0.046 nan 8.150 nan 0.000 0.406 378 V N 0.169 120.126 119.914 0.071 0.000 2.487 378 V HA 0.566 5.097 4.120 0.685 0.000 0.298 378 V C -0.658 175.548 176.094 0.188 0.000 1.028 378 V CA -0.499 61.908 62.300 0.178 0.000 0.860 378 V CB 1.079 33.035 31.823 0.222 0.000 0.991 378 V HN 1.075 nan 8.190 nan 0.000 0.427 379 C N 7.773 127.204 119.300 0.218 0.000 2.481 379 C HA 0.922 5.793 4.460 0.685 0.000 0.324 379 C C -0.826 174.215 174.990 0.085 0.000 1.170 379 C CA -0.706 58.347 59.018 0.059 0.000 1.361 379 C CB 0.036 27.792 27.740 0.026 0.000 1.977 379 C HN 0.856 nan 8.230 nan 0.000 0.459 380 F N 3.938 123.703 119.950 -0.309 0.000 2.715 380 F HA 0.868 5.806 4.527 0.684 0.000 0.318 380 F C -0.972 174.600 175.800 -0.381 0.000 1.141 380 F CA -0.986 56.715 58.000 -0.498 0.000 0.950 380 F CB 1.088 39.400 39.000 -1.146 0.000 1.374 380 F HN 0.641 nan 8.300 nan 0.000 0.477 381 K N 0.834 121.146 120.400 -0.148 0.000 2.495 381 K HA 0.709 5.440 4.320 0.685 0.000 0.268 381 K C -1.781 174.875 176.600 0.093 0.000 1.008 381 K CA -1.026 55.184 56.287 -0.129 0.000 0.882 381 K CB 2.317 34.745 32.500 -0.120 0.000 1.443 381 K HN 0.813 nan 8.250 nan 0.000 0.447 382 L N 1.975 123.251 121.223 0.087 0.000 2.426 382 L HA 0.232 4.983 4.340 0.685 0.000 0.271 382 L C 0.211 177.114 176.870 0.055 0.000 1.169 382 L CA -0.533 54.389 54.840 0.137 0.000 0.836 382 L CB 0.499 42.583 42.059 0.041 0.000 1.112 382 L HN 0.549 nan 8.230 nan 0.000 0.465 383 K N 1.823 122.249 120.400 0.043 0.000 2.414 383 K HA 0.048 4.779 4.320 0.685 0.000 0.272 383 K C -0.558 176.042 176.600 0.000 0.000 0.993 383 K CA -0.622 55.678 56.287 0.022 0.000 0.964 383 K CB 0.278 32.785 32.500 0.012 0.000 0.925 383 K HN 0.436 nan 8.250 nan 0.000 0.487 384 D N 1.119 121.521 120.400 0.003 0.000 2.506 384 D HA -0.021 5.030 4.640 0.685 0.000 0.234 384 D C 0.988 177.281 176.300 -0.011 0.000 1.143 384 D CA 1.033 55.031 54.000 -0.005 0.000 0.871 384 D CB 0.432 41.232 40.800 0.000 0.000 1.190 384 D HN 0.779 nan 8.370 nan 0.000 0.459 385 G N 1.771 110.562 108.800 -0.016 0.000 2.366 385 G HA2 -0.282 4.090 3.960 0.685 0.000 0.299 385 G HA3 -0.282 4.090 3.960 0.685 0.000 0.299 385 G C 0.068 174.950 174.900 -0.029 0.000 1.020 385 G CA 0.522 45.610 45.100 -0.020 0.000 1.026 385 G HN 0.520 nan 8.290 nan 0.000 0.512 386 E N 0.046 120.222 120.200 -0.041 0.000 2.343 386 E HA 0.407 5.168 4.350 0.685 0.000 0.260 386 E C -1.491 175.055 176.600 -0.090 0.000 0.908 386 E CA -0.712 55.651 56.400 -0.061 0.000 0.814 386 E CB 1.058 30.721 29.700 -0.061 0.000 1.302 386 E HN 0.117 nan 8.360 nan 0.000 0.408 387 D N 5.292 125.634 120.400 -0.096 0.000 2.460 387 D HA 0.234 5.285 4.640 0.685 0.000 0.232 387 D C -1.624 174.578 176.300 -0.165 0.000 1.079 387 D CA -1.773 52.149 54.000 -0.129 0.000 0.864 387 D CB 1.458 42.209 40.800 -0.081 0.000 1.048 387 D HN 0.324 nan 8.370 nan 0.000 0.523 388 P HA 0.182 nan 4.420 nan 0.000 0.245 388 P C 0.760 177.935 177.300 -0.209 0.000 1.212 388 P CA 0.310 63.239 63.100 -0.285 0.000 0.774 388 P CB 0.615 32.042 31.700 -0.454 0.000 0.999 389 G N -0.415 108.264 108.800 -0.202 0.000 2.168 389 G HA2 -0.158 4.213 3.960 0.685 0.000 0.197 389 G HA3 -0.158 4.213 3.960 0.685 0.000 0.197 389 G C -0.230 174.722 174.900 0.086 0.000 0.997 389 G CA -0.065 45.024 45.100 -0.018 0.000 0.658 389 G HN 0.551 nan 8.290 nan 0.000 0.513 390 Y N -1.205 119.127 120.300 0.053 0.000 2.641 390 Y HA 0.751 5.712 4.550 0.685 0.000 0.333 390 Y C -0.097 175.842 175.900 0.066 0.000 1.174 390 Y CA -0.841 57.297 58.100 0.063 0.000 1.057 390 Y CB 0.418 38.919 38.460 0.068 0.000 1.322 390 Y HN 0.680 nan 8.280 nan 0.000 0.457 391 T N -0.908 113.796 114.554 0.250 0.000 2.923 391 T HA 0.462 5.223 4.350 0.685 0.000 0.281 391 T C 0.627 175.480 174.700 0.254 0.000 0.995 391 T CA -0.952 61.245 62.100 0.163 0.000 0.985 391 T CB 1.119 70.086 68.868 0.166 0.000 1.114 391 T HN 0.842 nan 8.240 nan 0.000 0.548 392 L N -0.417 120.836 121.223 0.050 0.000 2.291 392 L HA 0.012 4.763 4.340 0.685 0.000 0.214 392 L C 2.203 179.036 176.870 -0.063 0.000 1.120 392 L CA 0.940 55.753 54.840 -0.045 0.000 0.799 392 L CB -0.634 41.254 42.059 -0.284 0.000 0.925 392 L HN 0.672 nan 8.230 nan 0.000 0.446 393 Y N 0.465 120.782 120.300 0.029 0.000 2.200 393 Y HA -0.218 4.744 4.550 0.685 0.000 0.290 393 Y C 2.480 178.401 175.900 0.036 0.000 1.137 393 Y CA 0.994 59.110 58.100 0.026 0.000 1.163 393 Y CB -0.415 38.065 38.460 0.034 0.000 0.988 393 Y HN 0.232 nan 8.280 nan 0.000 0.518 394 D N -0.365 120.173 120.400 0.230 0.000 2.144 394 D HA -0.145 4.906 4.640 0.685 0.000 0.200 394 D C 2.217 178.553 176.300 0.061 0.000 0.978 394 D CA 0.905 54.997 54.000 0.153 0.000 0.833 394 D CB -0.486 40.428 40.800 0.190 0.000 0.961 394 D HN 0.246 nan 8.370 nan 0.000 0.470 395 L N 0.894 122.123 121.223 0.010 0.000 2.046 395 L HA -0.119 4.632 4.340 0.685 0.000 0.208 395 L C 2.333 179.138 176.870 -0.109 0.000 1.077 395 L CA 1.520 56.263 54.840 -0.163 0.000 0.747 395 L CB -0.888 41.021 42.059 -0.250 0.000 0.896 395 L HN -0.119 nan 8.230 nan 0.000 0.432 396 S N -0.905 114.776 115.700 -0.031 0.000 2.370 396 S HA -0.287 4.594 4.470 0.685 0.000 0.226 396 S C 2.073 176.696 174.600 0.038 0.000 1.033 396 S CA 1.694 59.900 58.200 0.011 0.000 1.011 396 S CB -0.366 62.869 63.200 0.059 0.000 0.852 396 S HN 0.655 nan 8.310 nan 0.000 0.457 397 E N -0.012 120.217 120.200 0.049 0.000 2.077 397 E HA -0.151 4.610 4.350 0.685 0.000 0.193 397 E C 2.342 178.949 176.600 0.012 0.000 0.989 397 E CA 0.792 57.217 56.400 0.042 0.000 0.800 397 E CB -0.032 29.698 29.700 0.050 0.000 0.746 397 E HN 0.259 nan 8.360 nan 0.000 0.452 398 R N 0.370 120.862 120.500 -0.013 0.000 2.091 398 R HA -0.118 4.633 4.340 0.685 0.000 0.238 398 R C 2.516 178.806 176.300 -0.017 0.000 1.136 398 R CA 0.909 56.982 56.100 -0.045 0.000 0.959 398 R CB -0.913 29.347 30.300 -0.067 0.000 0.856 398 R HN 0.340 nan 8.270 nan 0.000 0.437 399 L N 0.055 121.280 121.223 0.004 0.000 2.083 399 L HA -0.107 4.644 4.340 0.685 0.000 0.209 399 L C 2.762 179.736 176.870 0.173 0.000 1.083 399 L CA 1.144 56.049 54.840 0.108 0.000 0.752 399 L CB -0.346 41.760 42.059 0.078 0.000 0.899 399 L HN 0.139 nan 8.230 nan 0.000 0.433 400 R N 0.122 120.683 120.500 0.102 0.000 2.096 400 R HA -0.133 4.618 4.340 0.685 0.000 0.235 400 R C 2.237 178.561 176.300 0.040 0.000 1.127 400 R CA 1.195 57.345 56.100 0.083 0.000 0.968 400 R CB -0.255 30.081 30.300 0.059 0.000 0.861 400 R HN 0.343 nan 8.270 nan 0.000 0.440 401 L N -0.159 121.072 121.223 0.013 0.000 2.362 401 L HA -0.120 4.631 4.340 0.685 0.000 0.219 401 L C 1.705 178.564 176.870 -0.018 0.000 1.134 401 L CA 1.113 55.939 54.840 -0.024 0.000 0.807 401 L CB -0.096 41.920 42.059 -0.071 0.000 0.927 401 L HN 0.080 nan 8.230 nan 0.000 0.447 402 R N -0.552 119.969 120.500 0.035 0.000 2.388 402 R HA 0.183 4.934 4.340 0.685 0.000 0.247 402 R C 1.252 177.511 176.300 -0.067 0.000 0.931 402 R CA 0.540 56.670 56.100 0.050 0.000 1.082 402 R CB 0.519 30.936 30.300 0.195 0.000 1.135 402 R HN 0.346 nan 8.270 nan 0.000 0.525 403 G N 0.072 108.822 108.800 -0.083 0.000 2.217 403 G HA2 -0.245 4.126 3.960 0.685 0.000 0.246 403 G HA3 -0.245 4.126 3.960 0.685 0.000 0.246 403 G C -0.323 174.444 174.900 -0.221 0.000 0.990 403 G CA -0.321 44.654 45.100 -0.209 0.000 0.627 403 G HN 0.271 nan 8.290 nan 0.000 0.522 404 W N 0.555 121.876 121.300 0.034 0.000 2.376 404 W HA 0.695 5.766 4.660 0.685 0.000 0.322 404 W C 0.449 176.980 176.519 0.018 0.000 1.160 404 W CA -0.756 56.609 57.345 0.033 0.000 1.218 404 W CB 1.133 30.626 29.460 0.055 0.000 1.205 404 W HN 0.116 nan 8.180 nan 0.000 0.559 405 Q N 2.561 122.522 119.800 0.269 0.000 2.456 405 Q HA 0.436 5.187 4.340 0.685 0.000 0.252 405 Q C -1.657 174.432 176.000 0.149 0.000 1.042 405 Q CA -0.388 55.516 55.803 0.167 0.000 0.766 405 Q CB 0.962 29.771 28.738 0.119 0.000 1.196 405 Q HN 0.375 nan 8.270 nan 0.000 0.504 406 V N 7.519 127.509 119.914 0.127 0.000 2.304 406 V HA 0.456 4.987 4.120 0.685 0.000 0.278 406 V C -2.122 174.010 176.094 0.063 0.000 1.018 406 V CA -1.683 60.659 62.300 0.071 0.000 0.814 406 V CB 1.241 33.092 31.823 0.047 0.000 1.021 406 V HN 0.731 nan 8.190 nan 0.000 0.440 407 P HA 0.266 nan 4.420 nan 0.000 0.267 407 P C -0.592 176.749 177.300 0.068 0.000 1.205 407 P CA 0.215 63.417 63.100 0.170 0.000 0.765 407 P CB 1.425 33.290 31.700 0.275 0.000 0.828 408 A N 4.345 127.202 122.820 0.061 0.000 2.355 408 A HA 0.867 5.598 4.320 0.685 0.000 0.317 408 A C -0.765 176.796 177.584 -0.038 0.000 1.094 408 A CA -0.527 51.362 52.037 -0.247 0.000 0.764 408 A CB 0.695 19.507 19.000 -0.313 0.000 1.230 408 A HN 0.557 nan 8.150 nan 0.000 0.448 409 F N -0.913 118.930 119.950 -0.180 0.000 2.741 409 F HA 0.707 5.644 4.527 0.684 0.000 0.311 409 F C -0.077 175.696 175.800 -0.045 0.000 1.149 409 F CA -0.565 57.428 58.000 -0.012 0.000 0.930 409 F CB 0.833 39.877 39.000 0.073 0.000 1.312 409 F HN 0.560 nan 8.300 nan 0.000 0.450 410 T N 0.602 115.340 114.554 0.307 0.000 2.909 410 T HA 0.689 5.450 4.350 0.685 0.000 0.289 410 T C -0.013 174.843 174.700 0.261 0.000 1.005 410 T CA -0.700 61.508 62.100 0.179 0.000 1.084 410 T CB 1.137 70.109 68.868 0.174 0.000 0.975 410 T HN 0.743 nan 8.240 nan 0.000 0.509 411 L N 1.281 122.578 121.223 0.122 0.000 2.543 411 L HA 0.653 5.404 4.340 0.685 0.000 0.231 411 L C 1.399 178.251 176.870 -0.031 0.000 1.194 411 L CA -0.800 54.072 54.840 0.052 0.000 0.823 411 L CB 0.137 42.186 42.059 -0.018 0.000 1.374 411 L HN 0.959 nan 8.230 nan 0.000 0.507 412 G N -2.028 106.673 108.800 -0.164 0.000 2.990 412 G HA2 0.536 4.907 3.960 0.685 0.000 0.208 412 G HA3 0.536 4.907 3.960 0.685 0.000 0.208 412 G C 0.234 175.080 174.900 -0.090 0.000 1.334 412 G CA -0.146 44.881 45.100 -0.121 0.000 1.024 412 G HN 0.935 nan 8.290 nan 0.000 0.574 413 G N -0.016 108.744 108.800 -0.067 0.000 2.685 413 G HA2 -0.329 4.042 3.960 0.685 0.000 0.329 413 G HA3 -0.329 4.042 3.960 0.685 0.000 0.329 413 G C 0.690 175.568 174.900 -0.036 0.000 1.271 413 G CA 0.950 46.022 45.100 -0.047 0.000 1.003 413 G HN 0.740 nan 8.290 nan 0.000 0.549 414 E N 1.431 121.608 120.200 -0.039 0.000 2.370 414 E HA 0.509 5.270 4.350 0.685 0.000 0.194 414 E C 1.232 177.815 176.600 -0.027 0.000 1.057 414 E CA 0.393 56.776 56.400 -0.029 0.000 1.011 414 E CB 0.382 30.064 29.700 -0.031 0.000 1.132 414 E HN 0.744 nan 8.360 nan 0.000 0.450 415 A N 0.102 122.903 122.820 -0.032 0.000 2.635 415 A HA 0.065 4.796 4.320 0.685 0.000 0.279 415 A C 1.601 179.174 177.584 -0.018 0.000 1.122 415 A CA -0.195 51.826 52.037 -0.026 0.000 0.965 415 A CB 0.066 19.046 19.000 -0.034 0.000 1.221 415 A HN 0.177 nan 8.150 nan 0.000 0.566 416 T N 1.315 115.861 114.554 -0.013 0.000 2.751 416 T HA -0.225 4.537 4.350 0.685 0.000 0.268 416 T C 1.348 176.061 174.700 0.021 0.000 1.045 416 T CA 2.332 64.435 62.100 0.005 0.000 1.142 416 T CB -0.455 68.417 68.868 0.006 0.000 0.851 416 T HN 0.701 nan 8.240 nan 0.000 0.474 417 D N -0.369 120.038 120.400 0.012 0.000 2.339 417 D HA 0.109 5.160 4.640 0.685 0.000 0.217 417 D C 0.500 176.803 176.300 0.004 0.000 1.050 417 D CA -0.159 53.852 54.000 0.018 0.000 0.856 417 D CB -0.603 40.205 40.800 0.014 0.000 0.922 417 D HN 0.470 nan 8.370 nan 0.000 0.518 418 I N 1.092 121.655 120.570 -0.012 0.000 2.371 418 I HA 0.159 4.740 4.170 0.685 0.000 0.290 418 I C -0.230 175.838 176.117 -0.082 0.000 1.028 418 I CA -0.857 60.417 61.300 -0.044 0.000 1.345 418 I CB 1.827 39.800 38.000 -0.045 0.000 1.407 418 I HN -0.251 nan 8.210 nan 0.000 0.501 419 V N 7.501 127.329 119.914 -0.144 0.000 2.427 419 V HA 0.453 4.984 4.120 0.685 0.000 0.286 419 V C 0.097 175.959 176.094 -0.386 0.000 1.034 419 V CA -0.495 61.636 62.300 -0.281 0.000 0.893 419 V CB 1.753 33.368 31.823 -0.347 0.000 0.982 419 V HN 0.573 nan 8.190 nan 0.000 0.452 420 V N 2.864 122.435 119.914 -0.572 0.000 3.102 420 V HA 0.763 5.294 4.120 0.685 0.000 0.312 420 V C -0.677 174.864 176.094 -0.922 0.000 1.135 420 V CA -0.988 60.896 62.300 -0.694 0.000 1.022 420 V CB 2.224 33.692 31.823 -0.592 0.000 1.056 420 V HN 0.850 nan 8.190 nan 0.000 0.436 421 M N 2.844 121.867 119.600 -0.961 0.000 2.321 421 M HA 0.652 5.543 4.480 0.685 0.000 0.315 421 M C -0.806 175.105 176.300 -0.648 0.000 1.052 421 M CA -0.637 54.158 55.300 -0.841 0.000 0.936 421 M CB 1.684 33.686 32.600 -0.996 0.000 1.639 421 M HN 0.955 nan 8.290 nan 0.000 0.433 422 R N 5.492 125.802 120.500 -0.317 0.000 2.513 422 R HA 0.653 5.404 4.340 0.685 0.000 0.301 422 R C -1.970 174.313 176.300 -0.029 0.000 0.968 422 R CA -0.472 55.572 56.100 -0.093 0.000 0.872 422 R CB 1.314 31.678 30.300 0.108 0.000 1.177 422 R HN 0.822 nan 8.270 nan 0.000 0.444 423 I N 4.862 125.428 120.570 -0.007 0.000 2.389 423 I HA 0.305 4.886 4.170 0.685 0.000 0.288 423 I C -0.191 175.884 176.117 -0.070 0.000 0.999 423 I CA -0.843 60.445 61.300 -0.021 0.000 1.129 423 I CB 1.856 39.884 38.000 0.047 0.000 1.288 423 I HN 0.406 nan 8.210 nan 0.000 0.444 424 M N 5.306 124.811 119.600 -0.159 0.000 2.188 424 M HA 0.276 5.167 4.480 0.685 0.000 0.357 424 M C -0.895 175.320 176.300 -0.141 0.000 1.204 424 M CA -0.463 54.706 55.300 -0.218 0.000 1.095 424 M CB 1.056 33.421 32.600 -0.391 0.000 1.604 424 M HN 0.572 nan 8.290 nan 0.000 0.464 425 C N 5.568 124.862 119.300 -0.011 0.000 2.242 425 C HA 0.491 5.362 4.460 0.685 0.000 0.317 425 C C 0.672 175.743 174.990 0.135 0.000 1.087 425 C CA -0.889 58.221 59.018 0.153 0.000 1.535 425 C CB -0.558 27.305 27.740 0.205 0.000 1.893 425 C HN 0.765 nan 8.230 nan 0.000 0.426 426 R N 0.909 121.446 120.500 0.061 0.000 2.553 426 R HA 0.485 5.236 4.340 0.685 0.000 0.263 426 R C 0.417 176.722 176.300 0.009 0.000 1.066 426 R CA -0.830 55.271 56.100 0.001 0.000 1.135 426 R CB 0.934 31.162 30.300 -0.119 0.000 1.148 426 R HN 0.597 nan 8.270 nan 0.000 0.558 427 R N 0.273 120.734 120.500 -0.065 0.000 2.502 427 R HA -0.024 4.727 4.340 0.685 0.000 0.292 427 R C 0.478 176.637 176.300 -0.235 0.000 0.998 427 R CA 1.640 57.623 56.100 -0.196 0.000 1.056 427 R CB -0.065 30.073 30.300 -0.270 0.000 0.939 427 R HN 0.915 nan 8.270 nan 0.000 0.411 428 G N 3.971 112.581 108.800 -0.316 0.000 2.339 428 G HA2 -0.279 4.092 3.960 0.685 0.000 0.209 428 G HA3 -0.279 4.092 3.960 0.685 0.000 0.209 428 G C -0.170 174.597 174.900 -0.220 0.000 1.015 428 G CA -0.057 44.899 45.100 -0.240 0.000 0.635 428 G HN 0.584 nan 8.290 nan 0.000 0.499 429 F N 4.956 124.734 119.950 -0.287 0.000 2.651 429 F HA 0.525 5.463 4.527 0.685 0.000 0.347 429 F C 0.677 176.436 175.800 -0.067 0.000 1.284 429 F CA -1.261 56.585 58.000 -0.257 0.000 1.175 429 F CB -0.144 38.802 39.000 -0.090 0.000 1.542 429 F HN 0.123 nan 8.300 nan 0.000 0.661 430 E N 3.472 123.613 120.200 -0.099 0.000 2.376 430 E HA -0.011 4.750 4.350 0.685 0.000 0.254 430 E C 1.293 177.847 176.600 -0.078 0.000 1.213 430 E CA -0.366 56.051 56.400 0.028 0.000 0.945 430 E CB 0.522 30.372 29.700 0.251 0.000 1.057 430 E HN 0.567 nan 8.360 nan 0.000 0.479 431 M N 1.884 121.422 119.600 -0.104 0.000 2.106 431 M HA -0.202 4.689 4.480 0.685 0.000 0.259 431 M C 1.231 177.450 176.300 -0.135 0.000 1.068 431 M CA 1.907 57.095 55.300 -0.188 0.000 1.100 431 M CB -0.514 31.949 32.600 -0.228 0.000 1.351 431 M HN 0.504 nan 8.290 nan 0.000 0.404 432 D N -1.390 118.966 120.400 -0.073 0.000 2.264 432 D HA -0.184 4.867 4.640 0.685 0.000 0.208 432 D C 1.800 178.045 176.300 -0.092 0.000 0.966 432 D CA 1.216 55.151 54.000 -0.107 0.000 0.864 432 D CB -0.978 39.721 40.800 -0.169 0.000 0.933 432 D HN 0.430 nan 8.370 nan 0.000 0.499 433 F N 1.689 121.611 119.950 -0.047 0.000 2.206 433 F HA 0.144 5.082 4.527 0.685 0.000 0.298 433 F C 2.871 178.693 175.800 0.037 0.000 1.090 433 F CA 0.950 59.020 58.000 0.118 0.000 1.323 433 F CB -0.435 38.665 39.000 0.166 0.000 1.028 433 F HN 0.033 nan 8.300 nan 0.000 0.492 434 A N 0.005 122.730 122.820 -0.159 0.000 1.930 434 A HA -0.177 4.554 4.320 0.685 0.000 0.217 434 A C 2.047 179.674 177.584 0.072 0.000 1.175 434 A CA 1.664 53.617 52.037 -0.141 0.000 0.627 434 A CB -0.690 18.205 19.000 -0.175 0.000 0.815 434 A HN 0.424 nan 8.150 nan 0.000 0.443 435 E N -0.764 119.496 120.200 0.099 0.000 2.150 435 E HA -0.158 4.603 4.350 0.685 0.000 0.193 435 E C 1.880 178.546 176.600 0.110 0.000 0.985 435 E CA 1.081 57.558 56.400 0.129 0.000 0.814 435 E CB -0.205 29.537 29.700 0.071 0.000 0.752 435 E HN 0.518 nan 8.360 nan 0.000 0.466 436 L N 0.951 122.266 121.223 0.153 0.000 2.056 436 L HA -0.098 4.653 4.340 0.685 0.000 0.207 436 L C 2.126 179.148 176.870 0.254 0.000 1.078 436 L CA 1.201 56.188 54.840 0.245 0.000 0.749 436 L CB -0.406 41.878 42.059 0.374 0.000 0.901 436 L HN 0.129 nan 8.230 nan 0.000 0.433 437 L N -0.807 120.460 121.223 0.073 0.000 2.042 437 L HA -0.196 4.555 4.340 0.685 0.000 0.210 437 L C 2.274 179.072 176.870 -0.121 0.000 1.076 437 L CA 1.836 56.436 54.840 -0.400 0.000 0.749 437 L CB -0.598 41.037 42.059 -0.707 0.000 0.893 437 L HN 0.301 nan 8.230 nan 0.000 0.432 438 L N -0.760 120.439 121.223 -0.039 0.000 2.046 438 L HA -0.158 4.593 4.340 0.685 0.000 0.208 438 L C 2.649 179.559 176.870 0.066 0.000 1.077 438 L CA 1.010 55.834 54.840 -0.026 0.000 0.747 438 L CB -0.675 41.341 42.059 -0.071 0.000 0.896 438 L HN 0.291 nan 8.230 nan 0.000 0.432 439 E N 0.015 120.267 120.200 0.088 0.000 2.110 439 E HA -0.198 4.563 4.350 0.685 0.000 0.193 439 E C 1.754 178.436 176.600 0.136 0.000 0.988 439 E CA 1.073 57.538 56.400 0.108 0.000 0.804 439 E CB -0.220 29.545 29.700 0.109 0.000 0.745 439 E HN 0.478 nan 8.360 nan 0.000 0.458 440 D N -0.390 120.110 120.400 0.168 0.000 2.183 440 D HA -0.127 4.925 4.640 0.685 0.000 0.203 440 D C 1.825 178.208 176.300 0.138 0.000 0.969 440 D CA 0.533 54.644 54.000 0.185 0.000 0.842 440 D CB -0.236 40.761 40.800 0.329 0.000 0.957 440 D HN 0.196 nan 8.370 nan 0.000 0.484 441 Y N 2.114 122.404 120.300 -0.016 0.000 2.133 441 Y HA -0.172 4.789 4.550 0.685 0.000 0.287 441 Y C 2.131 178.029 175.900 -0.004 0.000 1.134 441 Y CA 1.583 59.663 58.100 -0.033 0.000 1.133 441 Y CB 0.064 38.486 38.460 -0.063 0.000 0.987 441 Y HN -0.176 nan 8.280 nan 0.000 0.502 442 K N -0.301 120.266 120.400 0.279 0.000 2.057 442 K HA -0.167 4.564 4.320 0.685 0.000 0.207 442 K C 2.314 178.987 176.600 0.121 0.000 1.049 442 K CA 1.225 57.626 56.287 0.189 0.000 0.931 442 K CB -0.420 32.158 32.500 0.131 0.000 0.714 442 K HN 0.367 nan 8.250 nan 0.000 0.440 443 A N 1.115 124.000 122.820 0.108 0.000 1.933 443 A HA -0.142 4.589 4.320 0.685 0.000 0.218 443 A C 2.212 179.848 177.584 0.087 0.000 1.175 443 A CA 1.752 53.847 52.037 0.097 0.000 0.628 443 A CB -0.483 18.570 19.000 0.090 0.000 0.814 443 A HN 0.171 nan 8.150 nan 0.000 0.444 444 S N -0.120 115.598 115.700 0.029 0.000 2.382 444 S HA -0.073 4.808 4.470 0.685 0.000 0.228 444 S C 1.810 176.390 174.600 -0.033 0.000 1.027 444 S CA 1.341 59.524 58.200 -0.028 0.000 0.991 444 S CB -0.415 62.694 63.200 -0.152 0.000 0.823 444 S HN 0.519 nan 8.310 nan 0.000 0.469 445 L N 1.251 122.436 121.223 -0.064 0.000 2.056 445 L HA -0.110 4.641 4.340 0.685 0.000 0.207 445 L C 2.588 179.488 176.870 0.051 0.000 1.078 445 L CA 1.298 56.099 54.840 -0.066 0.000 0.749 445 L CB -0.443 41.629 42.059 0.021 0.000 0.901 445 L HN 0.280 nan 8.230 nan 0.000 0.433 446 K N -0.519 119.938 120.400 0.095 0.000 2.097 446 K HA -0.256 4.475 4.320 0.685 0.000 0.206 446 K C 2.270 178.960 176.600 0.151 0.000 1.049 446 K CA 1.535 57.890 56.287 0.112 0.000 0.933 446 K CB -0.203 32.366 32.500 0.115 0.000 0.717 446 K HN 0.140 nan 8.250 nan 0.000 0.442 447 Y N 1.225 121.570 120.300 0.076 0.000 2.242 447 Y HA -0.124 4.837 4.550 0.685 0.000 0.291 447 Y C 1.747 177.761 175.900 0.190 0.000 1.137 447 Y CA 1.336 59.522 58.100 0.143 0.000 1.181 447 Y CB 0.016 38.505 38.460 0.049 0.000 0.989 447 Y HN -0.001 nan 8.280 nan 0.000 0.527 448 L N -1.356 119.982 121.223 0.193 0.000 2.141 448 L HA -0.204 4.547 4.340 0.685 0.000 0.209 448 L C 2.725 179.661 176.870 0.110 0.000 1.094 448 L CA 1.524 56.447 54.840 0.138 0.000 0.763 448 L CB -0.622 41.480 42.059 0.073 0.000 0.908 448 L HN 0.158 nan 8.230 nan 0.000 0.437 449 S N -0.500 115.253 115.700 0.089 0.000 2.387 449 S HA -0.154 4.727 4.470 0.685 0.000 0.226 449 S C 1.529 176.113 174.600 -0.026 0.000 1.026 449 S CA 1.176 59.411 58.200 0.058 0.000 0.972 449 S CB -0.101 63.137 63.200 0.062 0.000 0.814 449 S HN 0.390 nan 8.310 nan 0.000 0.477 450 D N 0.207 120.558 120.400 -0.083 0.000 2.312 450 D HA 0.042 5.093 4.640 0.685 0.000 0.211 450 D C -0.136 175.806 176.300 -0.596 0.000 0.964 450 D CA 0.836 54.658 54.000 -0.295 0.000 0.877 450 D CB -0.079 40.529 40.800 -0.320 0.000 0.924 450 D HN 0.538 nan 8.370 nan 0.000 0.515 451 H N -1.489 117.449 119.070 -0.219 0.000 2.379 451 H HA 0.237 5.204 4.556 0.685 0.000 0.229 451 H C -1.851 173.435 175.328 -0.069 0.000 1.423 451 H CA -1.392 54.545 56.048 -0.185 0.000 1.375 451 H CB 1.220 30.785 29.762 -0.328 0.000 1.592 451 H HN -0.106 nan 8.280 nan 0.000 0.507 452 P HA -0.211 nan 4.420 nan 0.000 0.218 452 P C 0.983 178.318 177.300 0.059 0.000 1.146 452 P CA 1.361 64.488 63.100 0.044 0.000 0.820 452 P CB 0.322 32.030 31.700 0.012 0.000 0.778 453 K N -0.901 119.534 120.400 0.058 0.000 2.442 453 K HA -0.054 4.677 4.320 0.685 0.000 0.198 453 K C 1.781 178.424 176.600 0.073 0.000 1.044 453 K CA 0.718 57.040 56.287 0.058 0.000 0.948 453 K CB -0.481 32.051 32.500 0.055 0.000 0.762 453 K HN 0.242 nan 8.250 nan 0.000 0.472 454 L N 0.885 122.166 121.223 0.095 0.000 2.217 454 L HA -0.098 4.653 4.340 0.685 0.000 0.211 454 L C 1.359 178.293 176.870 0.107 0.000 1.107 454 L CA 0.360 55.263 54.840 0.105 0.000 0.783 454 L CB -0.231 41.907 42.059 0.132 0.000 0.919 454 L HN 0.296 nan 8.230 nan 0.000 0.442 455 Q N 0.511 120.377 119.800 0.111 0.000 2.269 455 Q HA 0.046 4.797 4.340 0.685 0.000 0.300 455 Q C 1.083 177.136 176.000 0.088 0.000 1.070 455 Q CA 0.907 56.778 55.803 0.114 0.000 0.957 455 Q CB 0.313 29.106 28.738 0.093 0.000 1.131 455 Q HN 0.398 nan 8.270 nan 0.000 0.377 456 G N 3.809 112.671 108.800 0.102 0.000 2.179 456 G HA2 -0.283 4.088 3.960 0.685 0.000 0.260 456 G HA3 -0.283 4.088 3.960 0.685 0.000 0.260 456 G C 0.554 175.491 174.900 0.061 0.000 0.977 456 G CA 0.408 45.557 45.100 0.083 0.000 0.641 456 G HN 0.713 nan 8.290 nan 0.000 0.533 457 I N 1.125 121.732 120.570 0.062 0.000 2.233 457 I HA 0.159 4.740 4.170 0.685 0.000 0.243 457 I C 2.125 178.247 176.117 0.008 0.000 1.093 457 I CA 1.026 62.347 61.300 0.035 0.000 1.380 457 I CB -0.389 37.636 38.000 0.043 0.000 1.067 457 I HN 0.400 nan 8.210 nan 0.000 0.413 458 A N 1.168 124.005 122.820 0.028 0.000 2.450 458 A HA 0.186 4.917 4.320 0.685 0.000 0.255 458 A C 0.493 177.954 177.584 -0.206 0.000 1.096 458 A CA 0.119 52.140 52.037 -0.026 0.000 0.778 458 A CB 0.345 19.389 19.000 0.073 0.000 1.031 458 A HN 0.382 nan 8.150 nan 0.000 0.494 459 Q N 0.387 119.944 119.800 -0.405 0.000 2.028 459 Q HA 0.099 4.850 4.340 0.685 0.000 0.207 459 Q C -0.405 175.134 176.000 -0.769 0.000 0.776 459 Q CA -0.078 55.272 55.803 -0.756 0.000 1.015 459 Q CB 0.790 29.331 28.738 -0.329 0.000 1.215 459 Q HN 0.871 nan 8.270 nan 0.000 0.445 460 Q N 1.399 120.901 119.800 -0.497 0.000 2.271 460 Q HA 0.313 5.064 4.340 0.685 0.000 0.258 460 Q C -0.663 175.339 176.000 0.002 0.000 0.936 460 Q CA -0.170 55.514 55.803 -0.197 0.000 0.909 460 Q CB 0.810 29.506 28.738 -0.070 0.000 1.253 460 Q HN -0.111 nan 8.270 nan 0.000 0.440 461 N N 1.542 120.329 118.700 0.144 0.000 2.518 461 N HA 0.171 5.322 4.740 0.685 0.000 0.266 461 N C -0.773 174.875 175.510 0.230 0.000 1.196 461 N CA 0.146 53.386 53.050 0.316 0.000 0.947 461 N CB 0.928 39.575 38.487 0.266 0.000 1.098 461 N HN 0.536 nan 8.380 nan 0.000 0.450 462 S N 0.799 116.662 115.700 0.272 0.000 2.669 462 S HA 0.304 5.185 4.470 0.685 0.000 0.270 462 S C -0.037 174.676 174.600 0.187 0.000 1.225 462 S CA -0.638 57.696 58.200 0.222 0.000 0.991 462 S CB 0.468 63.807 63.200 0.232 0.000 0.987 462 S HN 0.443 nan 8.310 nan 0.000 0.552 463 F N 2.675 122.656 119.950 0.050 0.000 2.578 463 F HA 0.164 5.102 4.527 0.686 0.000 0.381 463 F C 1.140 176.935 175.800 -0.007 0.000 1.069 463 F CA -0.027 57.979 58.000 0.010 0.000 1.231 463 F CB 0.242 39.255 39.000 0.022 0.000 1.086 463 F HN 0.564 nan 8.300 nan 0.000 0.564 464 K N 3.572 123.517 120.400 -0.758 0.000 2.536 464 K HA 0.153 4.884 4.320 0.685 0.000 0.203 464 K C 0.055 176.216 176.600 -0.731 0.000 1.063 464 K CA -0.043 55.821 56.287 -0.704 0.000 1.063 464 K CB -0.164 31.738 32.500 -0.997 0.000 0.843 464 K HN 0.778 nan 8.250 nan 0.000 0.521 465 H N -0.193 117.999 119.070 -1.464 0.000 3.109 465 H HA -0.182 4.785 4.556 0.684 0.000 0.245 465 H C -0.997 173.986 175.328 -0.576 0.000 1.187 465 H CA 1.489 56.976 56.048 -0.935 0.000 1.136 465 H CB -1.319 28.111 29.762 -0.554 0.000 1.243 465 H HN 0.565 nan 8.280 nan 0.000 0.328 466 T N 0.000 114.157 114.554 -0.661 0.000 3.816 466 T HA 0.000 4.761 4.350 0.685 0.000 0.228 466 T CA 0.000 61.808 62.100 -0.486 0.000 1.349 466 T CB 0.000 68.515 68.868 -0.588 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658