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 3naq_1_B DATA FIRST_RESID 28 DATA SEQUENCE DSKKIVGVFY KANEYATKNP NFLGCVENAL GIRDWLESQG HQYIVTDDKE DATA SEQUENCE GPDCELEKHI PDLHVLISTP FHPAYVTAER IKKAKNLKLL LTAGIGSDHI DATA SEQUENCE DLQAAAAAGL TVAEVTGSNV VSVAEDELMR ILILMRNFVP GYNQVVKGEW DATA SEQUENCE NVAGIAYRAY DLEGKTIGTV GAGRIGKLLL QRLKPFGCNL LYHDRLQMAP DATA SEQUENCE ELEKETGAKF VEDLNEMLPK CDVIVINMPL TEKTRGMFNK ELIGKLKKGV DATA SEQUENCE LIVNNARGAI MERQAVVDAV ESGHIGGYSG DVWDPQPAPK DHPWRYMPNQ DATA SEQUENCE AMTPHTSGTT IDAQLRYAAG TKDMLERYFK GEDFPTENYI VKDGELAPQY DATA SEQUENCE R 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.244 176.300 -0.094 0.000 2.045 28 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 28 D CB 0.000 40.757 40.800 -0.071 0.000 0.688 29 S N 2.787 118.422 115.700 -0.108 0.000 2.549 29 S HA 0.301 4.784 4.470 0.021 0.000 0.286 29 S C -0.070 174.548 174.600 0.031 0.000 1.314 29 S CA -0.216 57.941 58.200 -0.072 0.000 1.062 29 S CB 0.474 63.619 63.200 -0.092 0.000 0.865 29 S HN 0.157 nan 8.310 nan 0.000 0.498 30 K N 2.193 122.744 120.400 0.252 0.000 2.328 30 K HA 0.391 4.723 4.320 0.021 0.000 0.246 30 K C -0.374 176.402 176.600 0.293 0.000 0.955 30 K CA -0.801 55.515 56.287 0.048 0.000 0.817 30 K CB 1.850 34.373 32.500 0.039 0.000 1.208 30 K HN 0.486 nan 8.250 nan 0.000 0.432 31 K N 2.938 123.669 120.400 0.552 0.000 2.240 31 K HA 0.315 4.647 4.320 0.021 0.000 0.271 31 K C -0.656 176.120 176.600 0.293 0.000 1.018 31 K CA -0.495 56.000 56.287 0.347 0.000 0.874 31 K CB 0.542 33.201 32.500 0.265 0.000 1.098 31 K HN 0.372 nan 8.250 nan 0.000 0.458 32 I N 5.111 125.827 120.570 0.244 0.000 2.378 32 I HA 0.282 4.464 4.170 0.021 0.000 0.291 32 I C -0.420 175.845 176.117 0.248 0.000 0.992 32 I CA -0.970 60.474 61.300 0.240 0.000 1.154 32 I CB 1.472 39.618 38.000 0.242 0.000 1.315 32 I HN 0.322 nan 8.210 nan 0.000 0.448 33 V N 5.028 125.029 119.914 0.145 0.000 2.448 33 V HA 0.719 4.851 4.120 0.021 0.000 0.295 33 V C 0.493 176.600 176.094 0.021 0.000 1.025 33 V CA -0.532 61.791 62.300 0.038 0.000 0.859 33 V CB 1.845 33.656 31.823 -0.020 0.000 0.988 33 V HN 0.925 nan 8.190 nan 0.000 0.431 34 G N 3.285 112.052 108.800 -0.054 0.000 2.415 34 G HA2 0.617 4.590 3.960 0.021 0.000 0.327 34 G HA3 0.617 4.590 3.960 0.021 0.000 0.327 34 G C -1.193 173.340 174.900 -0.611 0.000 1.182 34 G CA -0.459 44.464 45.100 -0.294 0.000 0.924 34 G HN 0.530 nan 8.290 nan 0.000 0.470 35 V N 2.410 121.782 119.914 -0.904 0.000 2.409 35 V HA 0.680 4.812 4.120 0.021 0.000 0.291 35 V C -0.825 174.783 176.094 -0.810 0.000 1.020 35 V CA -0.400 61.552 62.300 -0.580 0.000 0.848 35 V CB 0.458 32.120 31.823 -0.267 0.000 0.990 35 V HN 0.636 nan 8.190 nan 0.000 0.430 36 F N 3.035 123.021 119.950 0.060 0.000 2.662 36 F HA 0.606 5.146 4.527 0.022 0.000 0.312 36 F C -0.290 175.429 175.800 -0.135 0.000 1.113 36 F CA -1.261 56.711 58.000 -0.047 0.000 0.951 36 F CB 1.499 40.393 39.000 -0.177 0.000 1.344 36 F HN 0.568 nan 8.300 nan 0.000 0.462 37 Y N -0.456 119.835 120.300 -0.014 0.000 2.299 37 Y HA 0.501 5.063 4.550 0.020 0.000 0.335 37 Y C -0.329 175.459 175.900 -0.187 0.000 1.287 37 Y CA -1.676 56.167 58.100 -0.427 0.000 1.424 37 Y CB 0.254 38.491 38.460 -0.373 0.000 1.326 37 Y HN 0.370 nan 8.280 nan 0.000 0.567 38 K N 1.279 121.728 120.400 0.081 0.000 2.297 38 K HA 0.449 4.781 4.320 0.021 0.000 0.286 38 K C 0.305 177.003 176.600 0.162 0.000 1.053 38 K CA 0.225 56.546 56.287 0.057 0.000 0.940 38 K CB 1.048 33.555 32.500 0.012 0.000 1.019 38 K HN 0.913 nan 8.250 nan 0.000 0.475 39 A N 4.067 126.915 122.820 0.047 0.000 2.195 39 A HA -0.020 4.313 4.320 0.021 0.000 0.210 39 A C 0.617 178.233 177.584 0.055 0.000 1.165 39 A CA 0.246 52.317 52.037 0.057 0.000 0.806 39 A CB -0.269 18.485 19.000 -0.409 0.000 0.847 39 A HN 1.014 nan 8.150 nan 0.000 0.482 40 N N 0.285 118.966 118.700 -0.033 0.000 1.188 40 N HA -0.267 4.485 4.740 0.021 0.000 0.128 40 N C 1.144 176.579 175.510 -0.124 0.000 0.759 40 N CA 1.740 54.741 53.050 -0.080 0.000 0.905 40 N CB -1.031 37.399 38.487 -0.096 0.000 1.156 40 N HN 0.667 nan 8.380 nan 0.000 0.553 41 E N 1.520 121.579 120.200 -0.236 0.000 2.265 41 E HA -0.179 4.183 4.350 0.021 0.000 0.196 41 E C 1.788 178.294 176.600 -0.157 0.000 0.996 41 E CA 1.628 57.890 56.400 -0.231 0.000 0.832 41 E CB -0.698 28.823 29.700 -0.297 0.000 0.756 41 E HN 0.800 nan 8.360 nan 0.000 0.491 42 Y N 1.252 121.581 120.300 0.048 0.000 2.333 42 Y HA -0.044 4.517 4.550 0.017 0.000 0.290 42 Y C 2.791 178.762 175.900 0.118 0.000 1.144 42 Y CA 0.785 58.963 58.100 0.130 0.000 1.228 42 Y CB -0.233 38.380 38.460 0.257 0.000 0.985 42 Y HN 0.186 nan 8.280 nan 0.000 0.542 43 A N 0.037 122.904 122.820 0.079 0.000 1.968 43 A HA -0.150 4.183 4.320 0.021 0.000 0.217 43 A C 2.265 179.863 177.584 0.024 0.000 1.169 43 A CA 1.860 53.875 52.037 -0.036 0.000 0.638 43 A CB -1.046 17.854 19.000 -0.166 0.000 0.812 43 A HN 0.483 nan 8.150 nan 0.000 0.446 44 T N -2.153 112.413 114.554 0.019 0.000 2.937 44 T HA 0.005 4.368 4.350 0.021 0.000 0.260 44 T C 1.788 176.516 174.700 0.046 0.000 1.051 44 T CA 1.177 63.287 62.100 0.017 0.000 1.141 44 T CB -0.236 68.628 68.868 -0.007 0.000 0.879 44 T HN 0.443 nan 8.240 nan 0.000 0.459 45 K N 1.417 121.862 120.400 0.075 0.000 2.152 45 K HA 0.004 4.336 4.320 0.021 0.000 0.206 45 K C 0.735 177.399 176.600 0.106 0.000 1.048 45 K CA 1.000 57.345 56.287 0.096 0.000 0.933 45 K CB -0.036 32.546 32.500 0.137 0.000 0.721 45 K HN 0.262 nan 8.250 nan 0.000 0.447 46 N N -0.447 118.340 118.700 0.146 0.000 2.609 46 N HA 0.165 4.918 4.740 0.021 0.000 0.268 46 N C -2.635 172.954 175.510 0.131 0.000 1.106 46 N CA -2.051 51.078 53.050 0.131 0.000 0.823 46 N CB 1.613 40.189 38.487 0.149 0.000 1.263 46 N HN -0.261 nan 8.380 nan 0.000 0.533 47 P HA 0.069 nan 4.420 nan 0.000 0.230 47 P C 0.341 177.673 177.300 0.054 0.000 1.158 47 P CA 0.724 63.855 63.100 0.051 0.000 0.769 47 P CB 0.325 32.042 31.700 0.028 0.000 0.807 48 N N -1.199 117.539 118.700 0.063 0.000 2.322 48 N HA 0.014 4.766 4.740 0.021 0.000 0.194 48 N C 0.049 175.615 175.510 0.094 0.000 1.126 48 N CA -0.060 53.016 53.050 0.044 0.000 0.845 48 N CB -0.208 38.282 38.487 0.005 0.000 0.976 48 N HN 0.267 nan 8.380 nan 0.000 0.475 49 F N 2.230 122.148 119.950 -0.053 0.000 2.651 49 F HA 0.104 4.642 4.527 0.020 0.000 0.347 49 F C 1.067 176.803 175.800 -0.106 0.000 1.284 49 F CA -0.459 57.500 58.000 -0.067 0.000 1.175 49 F CB 0.059 39.044 39.000 -0.026 0.000 1.542 49 F HN -0.061 nan 8.300 nan 0.000 0.661 50 L N 4.025 125.358 121.223 0.182 0.000 2.341 50 L HA 0.033 4.386 4.340 0.021 0.000 0.214 50 L C 2.066 178.830 176.870 -0.177 0.000 1.115 50 L CA 0.563 55.389 54.840 -0.023 0.000 0.820 50 L CB -0.419 41.621 42.059 -0.032 0.000 0.944 50 L HN 0.607 nan 8.230 nan 0.000 0.452 51 G N 0.399 109.182 108.800 -0.027 0.000 3.581 51 G HA2 0.284 4.257 3.960 0.021 0.000 0.255 51 G HA3 0.284 4.257 3.960 0.021 0.000 0.255 51 G C -0.044 174.580 174.900 -0.461 0.000 1.121 51 G CA -0.106 44.874 45.100 -0.201 0.000 1.739 51 G HN 0.430 nan 8.290 nan 0.000 0.646 52 C N -2.631 116.275 119.300 -0.656 0.000 3.241 52 C HA 0.531 5.004 4.460 0.021 0.000 0.312 52 C C 1.399 176.134 174.990 -0.425 0.000 1.350 52 C CA -0.634 58.019 59.018 -0.609 0.000 1.415 52 C CB 1.109 28.392 27.740 -0.761 0.000 1.770 52 C HN 0.074 nan 8.230 nan 0.000 0.466 53 V N 1.271 121.089 119.914 -0.159 0.000 2.324 53 V HA -0.190 3.943 4.120 0.021 0.000 0.250 53 V C 2.505 178.534 176.094 -0.108 0.000 1.060 53 V CA 2.794 65.078 62.300 -0.027 0.000 1.042 53 V CB -0.758 31.067 31.823 0.003 0.000 0.650 53 V HN 0.991 nan 8.190 nan 0.000 0.450 54 E N 0.053 120.160 120.200 -0.154 0.000 2.107 54 E HA -0.100 4.263 4.350 0.021 0.000 0.191 54 E C 1.972 178.505 176.600 -0.113 0.000 0.982 54 E CA 1.091 57.420 56.400 -0.118 0.000 0.809 54 E CB -0.170 29.456 29.700 -0.124 0.000 0.756 54 E HN 0.551 nan 8.360 nan 0.000 0.459 55 N N -0.480 118.118 118.700 -0.171 0.000 2.368 55 N HA 0.146 4.898 4.740 0.021 0.000 0.178 55 N C 0.013 175.450 175.510 -0.122 0.000 1.076 55 N CA 0.848 53.825 53.050 -0.122 0.000 0.889 55 N CB 0.704 39.121 38.487 -0.116 0.000 1.040 55 N HN 0.076 nan 8.380 nan 0.000 0.463 56 A N 1.246 123.907 122.820 -0.265 0.000 2.687 56 A HA -0.204 4.129 4.320 0.021 0.000 0.299 56 A C 0.811 178.340 177.584 -0.091 0.000 1.497 56 A CA 0.891 52.771 52.037 -0.262 0.000 0.751 56 A CB -2.306 16.714 19.000 0.033 0.000 1.048 56 A HN 0.460 nan 8.150 nan 0.000 0.464 57 L N -3.977 117.094 121.223 -0.253 0.000 4.884 57 L HA -0.302 4.050 4.340 0.021 0.000 0.430 57 L C 1.685 178.553 176.870 -0.003 0.000 1.087 57 L CA 0.875 55.662 54.840 -0.089 0.000 1.033 57 L CB -1.883 40.191 42.059 0.026 0.000 2.030 57 L HN 2.443 nan 8.230 nan 0.000 0.762 58 G N 0.614 109.424 108.800 0.018 0.000 2.168 58 G HA2 -0.332 3.640 3.960 0.021 0.000 0.257 58 G HA3 -0.332 3.640 3.960 0.021 0.000 0.257 58 G C 0.539 175.489 174.900 0.083 0.000 0.997 58 G CA 0.693 45.817 45.100 0.041 0.000 0.708 58 G HN 0.905 nan 8.290 nan 0.000 0.520 59 I N -3.183 117.465 120.570 0.129 0.000 4.082 59 I HA 0.433 4.615 4.170 0.021 0.000 0.337 59 I C 1.977 178.188 176.117 0.157 0.000 1.352 59 I CA 0.413 61.813 61.300 0.167 0.000 1.097 59 I CB 0.012 38.093 38.000 0.135 0.000 1.048 59 I HN 0.112 nan 8.210 nan 0.000 0.393 60 R N 1.945 122.571 120.500 0.210 0.000 2.073 60 R HA -0.176 4.177 4.340 0.021 0.000 0.234 60 R C 1.613 178.013 176.300 0.167 0.000 1.134 60 R CA 2.522 58.782 56.100 0.266 0.000 0.952 60 R CB -0.184 30.326 30.300 0.351 0.000 0.850 60 R HN 0.337 nan 8.270 nan 0.000 0.433 61 D N -0.512 119.986 120.400 0.162 0.000 2.123 61 D HA -0.211 4.441 4.640 0.021 0.000 0.196 61 D C 1.433 177.819 176.300 0.143 0.000 0.992 61 D CA 1.223 55.301 54.000 0.129 0.000 0.833 61 D CB -0.453 40.419 40.800 0.119 0.000 0.954 61 D HN 0.419 nan 8.370 nan 0.000 0.455 62 W N 1.593 122.906 121.300 0.022 0.000 2.379 62 W HA -0.055 4.617 4.660 0.020 0.000 0.307 62 W C 2.031 178.574 176.519 0.041 0.000 1.200 62 W CA 0.918 58.279 57.345 0.026 0.000 1.297 62 W CB -0.610 28.866 29.460 0.028 0.000 1.140 62 W HN -0.114 nan 8.180 nan 0.000 0.507 63 L N 0.624 121.699 121.223 -0.246 0.000 2.012 63 L HA -0.245 4.107 4.340 0.021 0.000 0.210 63 L C 2.494 179.198 176.870 -0.276 0.000 1.073 63 L CA 2.071 56.648 54.840 -0.437 0.000 0.748 63 L CB -0.886 41.028 42.059 -0.243 0.000 0.891 63 L HN 0.067 nan 8.230 nan 0.000 0.431 64 E N -0.346 119.782 120.200 -0.121 0.000 2.106 64 E HA -0.192 4.170 4.350 0.021 0.000 0.192 64 E C 2.255 178.764 176.600 -0.153 0.000 0.984 64 E CA 1.427 57.773 56.400 -0.090 0.000 0.806 64 E CB -0.072 29.627 29.700 -0.002 0.000 0.750 64 E HN 0.523 nan 8.360 nan 0.000 0.458 65 S N 0.720 116.331 115.700 -0.149 0.000 2.442 65 S HA -0.147 4.335 4.470 0.021 0.000 0.236 65 S C 1.755 176.213 174.600 -0.237 0.000 1.007 65 S CA 0.798 58.914 58.200 -0.140 0.000 0.965 65 S CB 0.023 63.192 63.200 -0.052 0.000 0.773 65 S HN 0.117 nan 8.310 nan 0.000 0.504 66 Q N 0.434 119.990 119.800 -0.407 0.000 2.360 66 Q HA 0.266 4.618 4.340 0.021 0.000 0.202 66 Q C 1.397 176.955 176.000 -0.736 0.000 0.915 66 Q CA 0.613 56.083 55.803 -0.554 0.000 0.943 66 Q CB 0.290 28.593 28.738 -0.725 0.000 1.064 66 Q HN 0.822 nan 8.270 nan 0.000 0.511 67 G N 1.028 109.515 108.800 -0.521 0.000 2.157 67 G HA2 -0.210 3.763 3.960 0.021 0.000 0.248 67 G HA3 -0.210 3.763 3.960 0.021 0.000 0.248 67 G C 0.143 174.768 174.900 -0.458 0.000 0.979 67 G CA 0.022 44.857 45.100 -0.441 0.000 0.650 67 G HN 0.391 nan 8.290 nan 0.000 0.529 68 H N 0.022 118.936 119.070 -0.260 0.000 2.546 68 H HA 0.505 5.073 4.556 0.020 0.000 0.365 68 H C 0.550 175.841 175.328 -0.062 0.000 1.220 68 H CA 0.325 56.262 56.048 -0.185 0.000 1.386 68 H CB 0.940 30.545 29.762 -0.262 0.000 1.510 68 H HN 0.476 nan 8.280 nan 0.000 0.591 69 Q N 1.116 121.012 119.800 0.160 0.000 2.241 69 Q HA 0.204 4.556 4.340 0.021 0.000 0.254 69 Q C -1.677 174.463 176.000 0.233 0.000 0.917 69 Q CA -0.701 55.191 55.803 0.148 0.000 0.919 69 Q CB 0.766 29.577 28.738 0.123 0.000 1.237 69 Q HN 0.514 nan 8.270 nan 0.000 0.434 70 Y N 5.762 126.089 120.300 0.045 0.000 2.338 70 Y HA 0.405 4.967 4.550 0.020 0.000 0.328 70 Y C -1.521 174.383 175.900 0.006 0.000 0.965 70 Y CA -1.526 56.603 58.100 0.049 0.000 1.208 70 Y CB 0.855 39.362 38.460 0.078 0.000 1.132 70 Y HN 0.564 nan 8.280 nan 0.000 0.469 71 I N 7.539 128.063 120.570 -0.076 0.000 2.354 71 I HA 0.405 4.588 4.170 0.021 0.000 0.292 71 I C -0.668 175.234 176.117 -0.358 0.000 0.989 71 I CA -0.896 60.241 61.300 -0.271 0.000 1.188 71 I CB 1.332 39.064 38.000 -0.447 0.000 1.342 71 I HN 0.280 nan 8.210 nan 0.000 0.457 72 V N 5.363 125.073 119.914 -0.339 0.000 2.540 72 V HA 0.698 4.830 4.120 0.021 0.000 0.302 72 V C -0.028 176.000 176.094 -0.111 0.000 1.035 72 V CA -0.373 61.772 62.300 -0.258 0.000 0.873 72 V CB 2.215 33.863 31.823 -0.290 0.000 0.992 72 V HN 0.871 nan 8.190 nan 0.000 0.428 73 T N 1.404 115.920 114.554 -0.062 0.000 2.889 73 T HA 0.303 4.666 4.350 0.021 0.000 0.315 73 T C -0.187 174.542 174.700 0.047 0.000 1.291 73 T CA -0.234 61.866 62.100 0.000 0.000 1.028 73 T CB 1.846 70.725 68.868 0.019 0.000 1.235 73 T HN 0.879 nan 8.240 nan 0.000 0.491 74 D N 1.456 121.908 120.400 0.086 0.000 2.349 74 D HA 0.086 4.739 4.640 0.021 0.000 0.214 74 D C 0.161 176.633 176.300 0.287 0.000 1.063 74 D CA -0.080 54.031 54.000 0.184 0.000 0.847 74 D CB 0.251 41.077 40.800 0.043 0.000 0.933 74 D HN 0.433 nan 8.370 nan 0.000 0.513 75 D N 1.248 121.740 120.400 0.152 0.000 2.479 75 D HA 0.094 4.746 4.640 0.021 0.000 0.218 75 D C 0.769 177.126 176.300 0.094 0.000 1.131 75 D CA -0.285 53.790 54.000 0.124 0.000 0.916 75 D CB 0.532 41.382 40.800 0.084 0.000 1.022 75 D HN 0.253 nan 8.370 nan 0.000 0.515 76 K N 0.523 120.974 120.400 0.085 0.000 2.438 76 K HA 0.318 4.650 4.320 0.021 0.000 0.206 76 K C 0.250 176.871 176.600 0.035 0.000 1.081 76 K CA -0.442 55.869 56.287 0.040 0.000 1.053 76 K CB 0.538 33.029 32.500 -0.015 0.000 0.908 76 K HN 0.148 nan 8.250 nan 0.000 0.556 77 E N 1.011 121.232 120.200 0.036 0.000 2.222 77 E HA 0.591 4.953 4.350 0.021 0.000 0.267 77 E C 0.112 176.724 176.600 0.020 0.000 0.884 77 E CA -0.612 55.803 56.400 0.024 0.000 0.764 77 E CB 1.284 30.993 29.700 0.014 0.000 1.169 77 E HN 0.585 nan 8.360 nan 0.000 0.413 78 G N 2.294 111.100 108.800 0.011 0.000 2.617 78 G HA2 -0.013 3.960 3.960 0.021 0.000 0.686 78 G HA3 -0.013 3.960 3.960 0.021 0.000 0.686 78 G C -1.759 173.145 174.900 0.006 0.000 1.214 78 G CA -0.061 45.043 45.100 0.006 0.000 0.796 78 G HN 0.682 nan 8.290 nan 0.000 0.654 79 P HA 0.102 nan 4.420 nan 0.000 0.229 79 P C 0.478 177.775 177.300 -0.005 0.000 1.160 79 P CA 1.223 64.321 63.100 -0.002 0.000 0.777 79 P CB 0.309 32.006 31.700 -0.005 0.000 0.814 80 D N -0.563 119.836 120.400 -0.001 0.000 2.369 80 D HA 0.035 4.687 4.640 0.021 0.000 0.211 80 D C 0.743 177.044 176.300 0.002 0.000 1.077 80 D CA -0.009 53.989 54.000 -0.003 0.000 0.842 80 D CB -0.256 40.544 40.800 -0.000 0.000 0.947 80 D HN 0.263 nan 8.370 nan 0.000 0.509 81 C N 0.136 119.442 119.300 0.010 0.000 2.649 81 C HA 0.313 4.786 4.460 0.021 0.000 0.377 81 C C 2.265 177.269 174.990 0.024 0.000 1.321 81 C CA -0.702 58.330 59.018 0.024 0.000 2.368 81 C CB 1.761 29.522 27.740 0.034 0.000 2.597 81 C HN 0.103 nan 8.230 nan 0.000 0.678 82 E N 0.485 120.714 120.200 0.049 0.000 2.085 82 E HA -0.186 4.177 4.350 0.021 0.000 0.194 82 E C 1.668 178.342 176.600 0.124 0.000 0.994 82 E CA 1.661 58.108 56.400 0.079 0.000 0.801 82 E CB -0.350 29.416 29.700 0.110 0.000 0.743 82 E HN 0.758 nan 8.360 nan 0.000 0.453 83 L N 1.093 122.380 121.223 0.107 0.000 2.043 83 L HA -0.181 4.171 4.340 0.021 0.000 0.212 83 L C 1.866 178.780 176.870 0.074 0.000 1.075 83 L CA 2.011 56.917 54.840 0.110 0.000 0.752 83 L CB -0.462 41.632 42.059 0.058 0.000 0.891 83 L HN 0.145 nan 8.230 nan 0.000 0.432 84 E N -0.242 119.972 120.200 0.023 0.000 2.347 84 E HA -0.172 4.191 4.350 0.021 0.000 0.196 84 E C 2.011 178.573 176.600 -0.063 0.000 1.008 84 E CA 0.617 57.013 56.400 -0.007 0.000 0.852 84 E CB -0.034 29.661 29.700 -0.008 0.000 0.783 84 E HN 0.627 nan 8.360 nan 0.000 0.505 85 K N -0.043 120.271 120.400 -0.143 0.000 2.209 85 K HA -0.105 4.228 4.320 0.021 0.000 0.204 85 K C 1.615 177.947 176.600 -0.446 0.000 1.048 85 K CA 0.891 56.983 56.287 -0.325 0.000 0.940 85 K CB 0.031 32.247 32.500 -0.473 0.000 0.729 85 K HN 0.248 nan 8.250 nan 0.000 0.451 86 H N -0.446 118.624 119.070 -0.000 0.000 2.729 86 H HA 0.190 4.758 4.556 0.021 0.000 0.263 86 H C 2.019 177.341 175.328 -0.010 0.000 0.961 86 H CA 0.080 56.127 56.048 -0.001 0.000 1.217 86 H CB 0.313 30.077 29.762 0.004 0.000 1.447 86 H HN 0.054 nan 8.280 nan 0.000 0.496 87 I N 1.588 122.203 120.570 0.075 0.000 2.236 87 I HA -0.213 3.969 4.170 0.021 0.000 0.249 87 I C -0.661 175.461 176.117 0.008 0.000 1.102 87 I CA 1.406 62.727 61.300 0.035 0.000 1.365 87 I CB -0.975 37.037 38.000 0.021 0.000 1.051 87 I HN 0.155 nan 8.210 nan 0.000 0.420 88 P HA -0.127 nan 4.420 nan 0.000 0.221 88 P C 0.402 177.686 177.300 -0.027 0.000 1.150 88 P CA 1.456 64.546 63.100 -0.017 0.000 0.800 88 P CB -0.048 31.639 31.700 -0.023 0.000 0.787 89 D N -2.589 117.796 120.400 -0.025 0.000 2.525 89 D HA 0.040 4.692 4.640 0.021 0.000 0.231 89 D C 0.398 176.612 176.300 -0.144 0.000 1.216 89 D CA -0.264 53.694 54.000 -0.070 0.000 0.813 89 D CB -1.089 39.697 40.800 -0.023 0.000 1.108 89 D HN 0.023 nan 8.370 nan 0.000 0.524 90 L N -0.856 120.326 121.223 -0.069 0.000 2.467 90 L HA 0.416 4.768 4.340 0.021 0.000 0.270 90 L C 0.759 177.512 176.870 -0.195 0.000 1.205 90 L CA 0.251 55.055 54.840 -0.060 0.000 0.828 90 L CB 0.259 42.341 42.059 0.039 0.000 1.101 90 L HN -0.214 nan 8.230 nan 0.000 0.479 91 H N 0.658 119.789 119.070 0.100 0.000 2.516 91 H HA 0.430 4.998 4.556 0.020 0.000 0.284 91 H C -0.364 174.983 175.328 0.031 0.000 0.999 91 H CA 0.671 56.785 56.048 0.111 0.000 1.303 91 H CB 0.669 30.556 29.762 0.209 0.000 1.452 91 H HN 0.385 nan 8.280 nan 0.000 0.530 92 V N 1.564 121.550 119.914 0.119 0.000 2.686 92 V HA 0.242 4.374 4.120 0.021 0.000 0.306 92 V C -1.347 174.754 176.094 0.012 0.000 1.065 92 V CA -0.894 61.397 62.300 -0.016 0.000 0.894 92 V CB 2.633 34.401 31.823 -0.091 0.000 1.004 92 V HN 0.021 nan 8.190 nan 0.000 0.424 93 L N 6.294 127.505 121.223 -0.021 0.000 2.349 93 L HA 0.712 5.064 4.340 0.021 0.000 0.278 93 L C -0.808 176.040 176.870 -0.037 0.000 0.996 93 L CA 0.048 54.876 54.840 -0.020 0.000 0.825 93 L CB 1.314 43.361 42.059 -0.021 0.000 1.243 93 L HN 0.571 nan 8.230 nan 0.000 0.412 94 I N 4.437 124.979 120.570 -0.048 0.000 2.404 94 I HA 0.707 4.890 4.170 0.021 0.000 0.293 94 I C -0.065 175.938 176.117 -0.190 0.000 0.992 94 I CA -0.222 61.046 61.300 -0.054 0.000 1.149 94 I CB 1.865 39.896 38.000 0.052 0.000 1.315 94 I HN 0.781 nan 8.210 nan 0.000 0.446 95 S N 2.794 118.419 115.700 -0.126 0.000 2.688 95 S HA 0.761 5.243 4.470 0.021 0.000 0.275 95 S C -0.520 174.046 174.600 -0.056 0.000 1.175 95 S CA -0.671 57.398 58.200 -0.217 0.000 0.818 95 S CB 2.026 65.062 63.200 -0.274 0.000 1.157 95 S HN 0.670 nan 8.310 nan 0.000 0.482 96 T N -2.250 112.287 114.554 -0.029 0.000 2.930 96 T HA 0.693 5.055 4.350 0.021 0.000 0.290 96 T C -2.460 172.175 174.700 -0.108 0.000 1.052 96 T CA -2.095 60.038 62.100 0.054 0.000 1.017 96 T CB 1.389 70.439 68.868 0.303 0.000 1.137 96 T HN 0.361 nan 8.240 nan 0.000 0.511 97 P HA 0.098 nan 4.420 nan 0.000 0.230 97 P C 0.858 177.940 177.300 -0.364 0.000 1.158 97 P CA 0.555 63.454 63.100 -0.333 0.000 0.769 97 P CB -0.262 31.224 31.700 -0.356 0.000 0.807 98 F N -1.605 118.410 119.950 0.108 0.000 2.558 98 F HA 0.047 4.588 4.527 0.022 0.000 0.298 98 F C 1.242 177.261 175.800 0.365 0.000 1.119 98 F CA 0.905 59.066 58.000 0.268 0.000 1.451 98 F CB -0.440 38.810 39.000 0.417 0.000 1.091 98 F HN 0.042 nan 8.300 nan 0.000 0.563 99 H N -0.595 118.617 119.070 0.236 0.000 2.803 99 H HA 0.231 4.800 4.556 0.021 0.000 0.219 99 H C -2.910 172.382 175.328 -0.061 0.000 1.379 99 H CA -2.025 54.124 56.048 0.170 0.000 1.415 99 H CB 0.467 30.422 29.762 0.322 0.000 1.943 99 H HN -0.240 nan 8.280 nan 0.000 0.569 100 P HA 0.231 nan 4.420 nan 0.000 0.276 100 P C -0.317 176.632 177.300 -0.585 0.000 1.230 100 P CA -0.318 62.361 63.100 -0.701 0.000 0.776 100 P CB 1.300 32.286 31.700 -1.190 0.000 0.888 101 A N 4.317 126.892 122.820 -0.408 0.000 2.350 101 A HA 0.257 4.590 4.320 0.021 0.000 0.293 101 A C -0.406 177.093 177.584 -0.141 0.000 1.231 101 A CA -0.363 51.560 52.037 -0.190 0.000 0.883 101 A CB -0.866 18.067 19.000 -0.112 0.000 1.133 101 A HN 0.435 nan 8.150 nan 0.000 0.533 102 Y N 1.646 121.955 120.300 0.015 0.000 2.526 102 Y HA 0.254 4.816 4.550 0.020 0.000 0.330 102 Y C 0.517 176.447 175.900 0.050 0.000 1.156 102 Y CA 0.462 58.606 58.100 0.073 0.000 1.419 102 Y CB 0.901 39.379 38.460 0.030 0.000 1.250 102 Y HN 0.371 nan 8.280 nan 0.000 0.540 103 V N 4.459 124.457 119.914 0.140 0.000 2.239 103 V HA 0.172 4.304 4.120 0.021 0.000 0.267 103 V C 0.139 176.271 176.094 0.064 0.000 1.056 103 V CA -0.821 61.520 62.300 0.067 0.000 0.830 103 V CB 0.118 31.946 31.823 0.008 0.000 1.090 103 V HN 0.902 nan 8.190 nan 0.000 0.459 104 T N 1.269 115.868 114.554 0.074 0.000 2.849 104 T HA 0.561 4.924 4.350 0.021 0.000 0.284 104 T C 1.517 176.234 174.700 0.028 0.000 1.004 104 T CA 0.119 62.250 62.100 0.052 0.000 1.021 104 T CB 1.850 70.746 68.868 0.047 0.000 1.013 104 T HN 0.519 nan 8.240 nan 0.000 0.527 105 A N 0.074 122.906 122.820 0.019 0.000 1.940 105 A HA -0.110 4.223 4.320 0.021 0.000 0.219 105 A C 2.283 179.873 177.584 0.010 0.000 1.176 105 A CA 1.945 53.989 52.037 0.011 0.000 0.631 105 A CB -1.164 17.841 19.000 0.009 0.000 0.814 105 A HN 1.055 nan 8.150 nan 0.000 0.446 106 E N -0.304 119.903 120.200 0.011 0.000 2.085 106 E HA -0.242 4.120 4.350 0.021 0.000 0.194 106 E C 2.238 178.844 176.600 0.010 0.000 0.994 106 E CA 1.356 57.761 56.400 0.009 0.000 0.801 106 E CB -0.116 29.588 29.700 0.007 0.000 0.743 106 E HN 0.622 nan 8.360 nan 0.000 0.453 107 R N -0.039 120.471 120.500 0.016 0.000 2.090 107 R HA -0.013 4.339 4.340 0.021 0.000 0.228 107 R C 2.551 178.858 176.300 0.011 0.000 1.110 107 R CA 1.189 57.298 56.100 0.016 0.000 0.973 107 R CB -0.209 30.108 30.300 0.027 0.000 0.869 107 R HN 0.279 nan 8.270 nan 0.000 0.440 108 I N 1.029 121.606 120.570 0.010 0.000 2.208 108 I HA -0.335 3.848 4.170 0.021 0.000 0.245 108 I C 2.470 178.590 176.117 0.004 0.000 1.097 108 I CA 1.409 62.712 61.300 0.006 0.000 1.363 108 I CB -0.231 37.771 38.000 0.004 0.000 1.051 108 I HN 0.124 nan 8.210 nan 0.000 0.413 109 K N 1.049 121.451 120.400 0.004 0.000 2.209 109 K HA -0.172 4.160 4.320 0.021 0.000 0.204 109 K C 1.813 178.414 176.600 0.001 0.000 1.048 109 K CA 1.271 57.560 56.287 0.003 0.000 0.940 109 K CB 0.084 32.586 32.500 0.003 0.000 0.729 109 K HN 0.272 nan 8.250 nan 0.000 0.451 110 K N -0.471 119.930 120.400 0.001 0.000 2.426 110 K HA 0.076 4.409 4.320 0.021 0.000 0.193 110 K C 0.024 176.621 176.600 -0.005 0.000 1.028 110 K CA 0.091 56.377 56.287 -0.002 0.000 1.047 110 K CB 0.682 33.181 32.500 -0.002 0.000 0.821 110 K HN 0.009 nan 8.250 nan 0.000 0.513 111 A N 1.869 124.687 122.820 -0.004 0.000 2.478 111 A HA 0.131 4.463 4.320 0.021 0.000 0.327 111 A C 0.882 178.458 177.584 -0.013 0.000 1.431 111 A CA -0.390 51.642 52.037 -0.010 0.000 1.014 111 A CB 0.422 19.418 19.000 -0.006 0.000 1.143 111 A HN 0.107 nan 8.150 nan 0.000 0.532 112 K N 1.877 122.265 120.400 -0.020 0.000 2.097 112 K HA -0.112 4.220 4.320 0.021 0.000 0.205 112 K C 0.660 177.250 176.600 -0.018 0.000 1.050 112 K CA 1.693 57.971 56.287 -0.015 0.000 0.938 112 K CB 0.065 32.556 32.500 -0.015 0.000 0.718 112 K HN 0.679 nan 8.250 nan 0.000 0.442 113 N N 0.517 119.178 118.700 -0.064 0.000 2.250 113 N HA 0.002 4.754 4.740 0.021 0.000 0.190 113 N C -0.223 175.265 175.510 -0.037 0.000 1.116 113 N CA -0.154 52.839 53.050 -0.095 0.000 0.881 113 N CB 0.097 38.350 38.487 -0.390 0.000 1.006 113 N HN 0.095 nan 8.380 nan 0.000 0.491 114 L N 1.524 122.730 121.223 -0.028 0.000 2.559 114 L HA -0.012 4.340 4.340 0.021 0.000 0.274 114 L C 1.141 178.043 176.870 0.053 0.000 1.205 114 L CA 0.736 55.581 54.840 0.010 0.000 0.907 114 L CB 0.737 42.795 42.059 -0.001 0.000 1.153 114 L HN -0.122 nan 8.230 nan 0.000 0.490 115 K N 4.448 124.897 120.400 0.081 0.000 2.443 115 K HA 0.328 4.660 4.320 0.021 0.000 0.200 115 K C -0.721 175.887 176.600 0.015 0.000 1.278 115 K CA 0.183 56.522 56.287 0.087 0.000 0.925 115 K CB 0.129 32.752 32.500 0.206 0.000 1.225 115 K HN 0.516 nan 8.250 nan 0.000 0.514 116 L N 2.006 123.191 121.223 -0.064 0.000 2.381 116 L HA 0.540 4.893 4.340 0.021 0.000 0.274 116 L C -1.802 175.010 176.870 -0.096 0.000 0.988 116 L CA -0.665 54.098 54.840 -0.129 0.000 0.824 116 L CB 1.657 43.475 42.059 -0.400 0.000 1.263 116 L HN 0.034 nan 8.230 nan 0.000 0.410 117 L N 6.365 127.557 121.223 -0.051 0.000 2.305 117 L HA 0.551 4.904 4.340 0.021 0.000 0.284 117 L C -0.925 175.917 176.870 -0.046 0.000 1.013 117 L CA -0.470 54.341 54.840 -0.049 0.000 0.819 117 L CB 1.483 43.512 42.059 -0.050 0.000 1.227 117 L HN 0.507 nan 8.230 nan 0.000 0.417 118 L N 2.827 124.017 121.223 -0.055 0.000 2.341 118 L HA 0.519 4.871 4.340 0.021 0.000 0.278 118 L C -0.144 176.709 176.870 -0.029 0.000 1.005 118 L CA -0.460 54.342 54.840 -0.064 0.000 0.818 118 L CB 2.172 44.172 42.059 -0.099 0.000 1.259 118 L HN 0.494 nan 8.230 nan 0.000 0.418 119 T N 2.194 116.728 114.554 -0.032 0.000 2.733 119 T HA 0.365 4.728 4.350 0.021 0.000 0.294 119 T C 0.415 175.088 174.700 -0.045 0.000 0.956 119 T CA -0.399 61.697 62.100 -0.006 0.000 0.987 119 T CB 1.306 70.178 68.868 0.007 0.000 0.920 119 T HN 0.646 nan 8.240 nan 0.000 0.470 120 A N 3.571 126.391 122.820 -0.000 0.000 2.990 120 A HA 0.667 5.000 4.320 0.021 0.000 0.282 120 A C 1.080 178.521 177.584 -0.238 0.000 1.688 120 A CA 0.194 52.236 52.037 0.008 0.000 1.391 120 A CB -1.049 18.062 19.000 0.185 0.000 1.112 120 A HN 1.217 nan 8.150 nan 0.000 0.588 121 G N 0.051 108.546 108.800 -0.509 0.000 2.339 121 G HA2 0.292 4.264 3.960 0.021 0.000 0.275 121 G HA3 0.292 4.264 3.960 0.021 0.000 0.275 121 G C -1.256 173.388 174.900 -0.427 0.000 1.323 121 G CA -0.638 43.828 45.100 -1.057 0.000 0.927 121 G HN 0.585 nan 8.290 nan 0.000 0.486 122 I N 0.949 121.356 120.570 -0.271 0.000 2.509 122 I HA 0.703 4.885 4.170 0.021 0.000 0.293 122 I C 0.391 176.496 176.117 -0.019 0.000 1.020 122 I CA 0.208 61.469 61.300 -0.065 0.000 1.088 122 I CB 2.133 40.146 38.000 0.022 0.000 1.267 122 I HN 1.862 nan 8.210 nan 0.000 0.430 123 G N 2.956 111.770 108.800 0.023 0.000 3.088 123 G HA2 0.086 4.059 3.960 0.021 0.000 0.620 123 G HA3 0.086 4.059 3.960 0.021 0.000 0.620 123 G C -0.324 174.609 174.900 0.056 0.000 1.375 123 G CA -0.219 44.913 45.100 0.054 0.000 1.016 123 G HN 0.749 nan 8.290 nan 0.000 0.590 124 S N 0.136 115.831 115.700 -0.008 0.000 2.749 124 S HA 0.265 4.748 4.470 0.021 0.000 0.246 124 S C 0.686 175.140 174.600 -0.244 0.000 1.023 124 S CA 0.445 58.513 58.200 -0.221 0.000 1.012 124 S CB 0.726 63.826 63.200 -0.166 0.000 0.942 124 S HN 0.374 nan 8.310 nan 0.000 0.531 125 D N 2.747 123.120 120.400 -0.045 0.000 2.350 125 D HA -0.084 4.569 4.640 0.021 0.000 0.216 125 D C 1.590 177.914 176.300 0.040 0.000 0.968 125 D CA 0.931 54.947 54.000 0.026 0.000 0.894 125 D CB -0.254 40.600 40.800 0.090 0.000 0.909 125 D HN 0.814 nan 8.370 nan 0.000 0.520 126 H N -0.912 118.127 119.070 -0.053 0.000 2.526 126 H HA 0.229 4.798 4.556 0.021 0.000 0.274 126 H C 0.379 175.680 175.328 -0.045 0.000 0.999 126 H CA -0.092 55.880 56.048 -0.128 0.000 1.157 126 H CB 0.112 29.471 29.762 -0.670 0.000 1.407 126 H HN 0.083 nan 8.280 nan 0.000 0.568 127 I N 1.948 122.325 120.570 -0.321 0.000 2.433 127 I HA 0.050 4.232 4.170 0.021 0.000 0.292 127 I C -0.077 175.993 176.117 -0.078 0.000 1.001 127 I CA -0.943 60.235 61.300 -0.202 0.000 1.119 127 I CB 2.161 39.981 38.000 -0.300 0.000 1.289 127 I HN -0.084 nan 8.210 nan 0.000 0.438 128 D N 6.867 127.254 120.400 -0.023 0.000 2.416 128 D HA 0.110 4.762 4.640 0.021 0.000 0.240 128 D C 0.934 177.220 176.300 -0.023 0.000 1.250 128 D CA 0.223 54.220 54.000 -0.005 0.000 0.967 128 D CB 0.754 41.561 40.800 0.012 0.000 1.059 128 D HN 0.474 nan 8.370 nan 0.000 0.512 129 L N 2.713 123.921 121.223 -0.025 0.000 2.141 129 L HA -0.212 4.140 4.340 0.021 0.000 0.209 129 L C 2.141 179.000 176.870 -0.019 0.000 1.094 129 L CA 0.851 55.667 54.840 -0.039 0.000 0.763 129 L CB -0.142 41.896 42.059 -0.035 0.000 0.908 129 L HN 0.309 nan 8.230 nan 0.000 0.437 130 Q N 0.076 119.877 119.800 0.001 0.000 2.046 130 Q HA -0.110 4.243 4.340 0.021 0.000 0.200 130 Q C 2.449 178.448 176.000 -0.001 0.000 0.975 130 Q CA 1.808 57.614 55.803 0.005 0.000 0.836 130 Q CB -0.549 28.197 28.738 0.013 0.000 0.896 130 Q HN 0.476 nan 8.270 nan 0.000 0.428 131 A N 0.675 123.494 122.820 -0.002 0.000 1.902 131 A HA -0.128 4.204 4.320 0.021 0.000 0.217 131 A C 2.266 179.846 177.584 -0.008 0.000 1.181 131 A CA 1.838 53.874 52.037 -0.002 0.000 0.623 131 A CB -1.069 17.932 19.000 0.001 0.000 0.818 131 A HN 0.378 nan 8.150 nan 0.000 0.443 132 A N -0.093 122.717 122.820 -0.016 0.000 1.883 132 A HA 0.119 4.452 4.320 0.021 0.000 0.217 132 A C 2.540 180.112 177.584 -0.019 0.000 1.186 132 A CA 2.303 54.327 52.037 -0.022 0.000 0.624 132 A CB -1.123 17.854 19.000 -0.039 0.000 0.822 132 A HN 1.109 nan 8.150 nan 0.000 0.444 133 A N -0.171 122.636 122.820 -0.022 0.000 1.902 133 A HA 0.129 4.462 4.320 0.021 0.000 0.217 133 A C 2.504 180.080 177.584 -0.013 0.000 1.181 133 A CA 2.219 54.244 52.037 -0.020 0.000 0.623 133 A CB -1.068 17.921 19.000 -0.018 0.000 0.818 133 A HN 1.154 nan 8.150 nan 0.000 0.443 134 A N -0.490 122.325 122.820 -0.008 0.000 2.019 134 A HA 0.214 4.546 4.320 0.021 0.000 0.219 134 A C 2.214 179.796 177.584 -0.003 0.000 1.164 134 A CA 1.805 53.839 52.037 -0.005 0.000 0.644 134 A CB -0.677 18.322 19.000 -0.002 0.000 0.805 134 A HN 1.117 nan 8.150 nan 0.000 0.449 135 A N -1.797 121.021 122.820 -0.003 0.000 2.251 135 A HA 0.429 4.761 4.320 0.021 0.000 0.209 135 A C 1.680 179.265 177.584 0.002 0.000 1.187 135 A CA 1.071 53.108 52.037 0.000 0.000 0.823 135 A CB -0.907 18.094 19.000 0.001 0.000 0.846 135 A HN 1.854 nan 8.150 nan 0.000 0.486 136 G N -0.832 107.966 108.800 -0.004 0.000 2.147 136 G HA2 -0.216 3.757 3.960 0.021 0.000 0.244 136 G HA3 -0.216 3.757 3.960 0.021 0.000 0.244 136 G C 0.103 175.002 174.900 -0.001 0.000 1.005 136 G CA 0.422 45.520 45.100 -0.004 0.000 0.713 136 G HN 0.443 nan 8.290 nan 0.000 0.515 137 L N -0.226 120.994 121.223 -0.004 0.000 2.468 137 L HA 0.633 4.985 4.340 0.021 0.000 0.254 137 L C 0.769 177.637 176.870 -0.003 0.000 1.171 137 L CA -0.420 54.421 54.840 0.002 0.000 0.809 137 L CB 1.000 43.056 42.059 -0.004 0.000 1.155 137 L HN 0.111 nan 8.230 nan 0.000 0.473 138 T N 0.907 115.469 114.554 0.014 0.000 2.807 138 T HA 0.530 4.892 4.350 0.021 0.000 0.279 138 T C -0.531 174.203 174.700 0.056 0.000 0.993 138 T CA -0.374 61.755 62.100 0.048 0.000 0.970 138 T CB 1.751 70.658 68.868 0.065 0.000 0.950 138 T HN 0.211 nan 8.240 nan 0.000 0.441 139 V N 2.491 122.443 119.914 0.064 0.000 2.531 139 V HA 0.894 5.026 4.120 0.021 0.000 0.301 139 V C -0.160 175.965 176.094 0.052 0.000 1.034 139 V CA -0.711 61.596 62.300 0.012 0.000 0.865 139 V CB 1.325 33.103 31.823 -0.075 0.000 0.995 139 V HN 1.105 nan 8.190 nan 0.000 0.424 140 A N 4.403 127.241 122.820 0.030 0.000 2.556 140 A HA 1.003 5.335 4.320 0.021 0.000 0.294 140 A C -0.793 176.747 177.584 -0.074 0.000 1.091 140 A CA -0.611 51.424 52.037 -0.003 0.000 0.704 140 A CB 2.145 21.177 19.000 0.053 0.000 1.300 140 A HN 0.928 nan 8.150 nan 0.000 0.406 141 E N -0.536 119.614 120.200 -0.084 0.000 2.456 141 E HA 0.607 4.970 4.350 0.021 0.000 0.276 141 E C -1.565 174.989 176.600 -0.076 0.000 0.981 141 E CA -0.979 55.374 56.400 -0.079 0.000 0.814 141 E CB 1.656 31.327 29.700 -0.048 0.000 1.382 141 E HN 0.282 nan 8.360 nan 0.000 0.459 142 V N 2.008 121.891 119.914 -0.053 0.000 2.162 142 V HA 0.138 4.271 4.120 0.021 0.000 0.255 142 V C -0.087 176.034 176.094 0.045 0.000 1.304 142 V CA -0.293 62.004 62.300 -0.005 0.000 1.198 142 V CB -0.210 31.657 31.823 0.073 0.000 1.333 142 V HN 0.634 nan 8.190 nan 0.000 0.493 143 T N 3.057 117.626 114.554 0.025 0.000 2.908 143 T HA 0.362 4.725 4.350 0.021 0.000 0.301 143 T C 1.363 176.100 174.700 0.062 0.000 1.019 143 T CA 1.265 63.395 62.100 0.051 0.000 1.152 143 T CB 0.721 69.617 68.868 0.047 0.000 0.966 143 T HN 1.145 nan 8.240 nan 0.000 0.540 144 G N 2.624 111.470 108.800 0.078 0.000 2.176 144 G HA2 -0.293 3.680 3.960 0.021 0.000 0.253 144 G HA3 -0.293 3.680 3.960 0.021 0.000 0.253 144 G C 1.167 176.112 174.900 0.075 0.000 0.979 144 G CA 0.355 45.495 45.100 0.066 0.000 0.641 144 G HN 0.662 nan 8.290 nan 0.000 0.530 145 S N 0.692 116.468 115.700 0.126 0.000 2.558 145 S HA 0.023 4.505 4.470 0.021 0.000 0.217 145 S C 1.960 176.620 174.600 0.100 0.000 0.975 145 S CA 0.991 59.262 58.200 0.118 0.000 0.912 145 S CB -0.116 63.207 63.200 0.205 0.000 0.776 145 S HN 0.860 nan 8.310 nan 0.000 0.526 146 N N 1.022 119.823 118.700 0.167 0.000 2.236 146 N HA -0.014 4.738 4.740 0.021 0.000 0.196 146 N C 1.421 176.970 175.510 0.065 0.000 1.114 146 N CA 0.727 53.860 53.050 0.137 0.000 0.859 146 N CB -0.534 38.098 38.487 0.241 0.000 0.982 146 N HN 0.369 nan 8.380 nan 0.000 0.493 147 V N -1.649 118.294 119.914 0.048 0.000 2.379 147 V HA -0.064 4.068 4.120 0.021 0.000 0.245 147 V C 2.113 178.211 176.094 0.007 0.000 1.044 147 V CA 0.971 63.290 62.300 0.031 0.000 1.036 147 V CB -0.957 30.882 31.823 0.027 0.000 0.664 147 V HN 0.042 nan 8.190 nan 0.000 0.453 148 V N 1.412 121.321 119.914 -0.009 0.000 2.358 148 V HA -0.190 3.942 4.120 0.021 0.000 0.246 148 V C 2.888 178.964 176.094 -0.029 0.000 1.047 148 V CA 2.314 64.600 62.300 -0.023 0.000 1.035 148 V CB -0.787 31.015 31.823 -0.034 0.000 0.658 148 V HN 0.653 nan 8.190 nan 0.000 0.452 149 S N 0.345 116.025 115.700 -0.033 0.000 2.353 149 S HA -0.196 4.287 4.470 0.021 0.000 0.222 149 S C 2.024 176.608 174.600 -0.027 0.000 1.035 149 S CA 1.704 59.879 58.200 -0.042 0.000 1.025 149 S CB -0.447 62.724 63.200 -0.049 0.000 0.902 149 S HN 0.398 nan 8.310 nan 0.000 0.440 150 V N 2.217 122.130 119.914 -0.001 0.000 2.358 150 V HA -0.164 3.968 4.120 0.021 0.000 0.246 150 V C 2.717 178.801 176.094 -0.016 0.000 1.047 150 V CA 1.562 63.865 62.300 0.005 0.000 1.035 150 V CB -1.385 30.462 31.823 0.039 0.000 0.658 150 V HN 0.550 nan 8.190 nan 0.000 0.452 151 A N -0.187 122.622 122.820 -0.018 0.000 1.877 151 A HA -0.257 4.075 4.320 0.021 0.000 0.216 151 A C 2.188 179.745 177.584 -0.044 0.000 1.186 151 A CA 1.952 53.971 52.037 -0.029 0.000 0.620 151 A CB -0.506 18.479 19.000 -0.024 0.000 0.822 151 A HN 0.615 nan 8.150 nan 0.000 0.443 152 E N -0.689 119.485 120.200 -0.043 0.000 2.085 152 E HA -0.252 4.110 4.350 0.021 0.000 0.194 152 E C 1.717 178.275 176.600 -0.069 0.000 0.994 152 E CA 1.450 57.819 56.400 -0.052 0.000 0.801 152 E CB -0.226 29.442 29.700 -0.052 0.000 0.743 152 E HN 0.704 nan 8.360 nan 0.000 0.453 153 D N 0.249 120.609 120.400 -0.066 0.000 2.144 153 D HA -0.129 4.523 4.640 0.021 0.000 0.200 153 D C 1.671 177.915 176.300 -0.093 0.000 0.978 153 D CA 0.927 54.881 54.000 -0.076 0.000 0.833 153 D CB 0.194 40.960 40.800 -0.057 0.000 0.961 153 D HN 0.162 nan 8.370 nan 0.000 0.470 154 E N -0.162 119.986 120.200 -0.087 0.000 2.031 154 E HA -0.176 4.186 4.350 0.021 0.000 0.193 154 E C 2.199 178.718 176.600 -0.135 0.000 0.994 154 E CA 0.558 56.892 56.400 -0.110 0.000 0.800 154 E CB -0.146 29.500 29.700 -0.091 0.000 0.752 154 E HN 0.294 nan 8.360 nan 0.000 0.447 155 L N 0.818 121.965 121.223 -0.128 0.000 2.042 155 L HA -0.214 4.139 4.340 0.021 0.000 0.210 155 L C 2.580 179.339 176.870 -0.185 0.000 1.076 155 L CA 1.235 55.973 54.840 -0.170 0.000 0.749 155 L CB -0.148 41.827 42.059 -0.141 0.000 0.893 155 L HN 0.248 nan 8.230 nan 0.000 0.432 156 M N -0.677 118.835 119.600 -0.147 0.000 2.082 156 M HA -0.323 4.169 4.480 0.021 0.000 0.258 156 M C 2.382 178.584 176.300 -0.164 0.000 1.069 156 M CA 1.996 57.205 55.300 -0.152 0.000 1.102 156 M CB -0.160 32.356 32.600 -0.140 0.000 1.336 156 M HN 0.184 nan 8.290 nan 0.000 0.404 157 R N -0.053 120.352 120.500 -0.159 0.000 2.115 157 R HA -0.030 4.322 4.340 0.021 0.000 0.230 157 R C 2.077 178.275 176.300 -0.170 0.000 1.111 157 R CA 1.492 57.494 56.100 -0.163 0.000 0.976 157 R CB -0.437 29.756 30.300 -0.179 0.000 0.870 157 R HN 0.465 nan 8.270 nan 0.000 0.445 158 I N 0.884 121.343 120.570 -0.185 0.000 2.127 158 I HA -0.332 3.851 4.170 0.021 0.000 0.241 158 I C 2.176 178.189 176.117 -0.173 0.000 1.075 158 I CA 1.516 62.701 61.300 -0.191 0.000 1.334 158 I CB -0.285 37.582 38.000 -0.221 0.000 1.040 158 I HN 0.138 nan 8.210 nan 0.000 0.405 159 L N 0.177 121.287 121.223 -0.188 0.000 2.046 159 L HA -0.213 4.139 4.340 0.021 0.000 0.208 159 L C 2.515 179.336 176.870 -0.082 0.000 1.077 159 L CA 1.409 56.163 54.840 -0.143 0.000 0.747 159 L CB -0.427 41.541 42.059 -0.152 0.000 0.896 159 L HN 0.199 nan 8.230 nan 0.000 0.432 160 I N -0.364 120.149 120.570 -0.094 0.000 2.163 160 I HA -0.350 3.833 4.170 0.021 0.000 0.243 160 I C 2.419 178.543 176.117 0.012 0.000 1.085 160 I CA 1.535 62.821 61.300 -0.023 0.000 1.347 160 I CB -0.238 37.735 38.000 -0.045 0.000 1.044 160 I HN 0.212 nan 8.210 nan 0.000 0.408 161 L N -0.849 120.343 121.223 -0.051 0.000 2.005 161 L HA -0.242 4.111 4.340 0.021 0.000 0.207 161 L C 2.626 179.472 176.870 -0.041 0.000 1.072 161 L CA 1.174 55.979 54.840 -0.058 0.000 0.744 161 L CB -0.508 41.484 42.059 -0.111 0.000 0.895 161 L HN 0.296 nan 8.230 nan 0.000 0.433 162 M N 0.124 119.693 119.600 -0.052 0.000 2.080 162 M HA -0.185 4.307 4.480 0.021 0.000 0.260 162 M C 2.136 178.465 176.300 0.047 0.000 1.068 162 M CA 1.874 57.161 55.300 -0.020 0.000 1.109 162 M CB -0.313 32.261 32.600 -0.043 0.000 1.342 162 M HN 0.004 nan 8.290 nan 0.000 0.405 163 R N -0.699 119.822 120.500 0.035 0.000 2.310 163 R HA 0.111 4.463 4.340 0.021 0.000 0.202 163 R C 0.277 176.612 176.300 0.059 0.000 0.933 163 R CA 0.355 56.487 56.100 0.054 0.000 1.054 163 R CB -0.450 29.882 30.300 0.053 0.000 0.985 163 R HN 0.444 nan 8.270 nan 0.000 0.489 164 N N 0.111 118.842 118.700 0.053 0.000 2.756 164 N HA -0.236 4.517 4.740 0.021 0.000 0.248 164 N C 0.251 175.800 175.510 0.065 0.000 1.062 164 N CA 0.163 53.234 53.050 0.034 0.000 0.696 164 N CB -1.390 37.087 38.487 -0.016 0.000 0.946 164 N HN 0.284 nan 8.380 nan 0.000 0.548 165 F N 0.022 119.959 119.950 -0.021 0.000 2.095 165 F HA -0.113 4.423 4.527 0.016 0.000 0.298 165 F C 1.908 177.729 175.800 0.036 0.000 1.104 165 F CA 1.953 59.951 58.000 -0.003 0.000 1.232 165 F CB -0.396 38.591 39.000 -0.021 0.000 0.987 165 F HN 0.097 nan 8.300 nan 0.000 0.475 166 V N 1.386 121.262 119.914 -0.063 0.000 2.287 166 V HA -0.237 3.895 4.120 0.021 0.000 0.248 166 V C -0.310 175.709 176.094 -0.125 0.000 1.053 166 V CA 2.499 64.731 62.300 -0.112 0.000 1.027 166 V CB -1.879 29.972 31.823 0.047 0.000 0.646 166 V HN 0.230 nan 8.190 nan 0.000 0.447 167 P HA -0.099 nan 4.420 nan 0.000 0.217 167 P C 1.695 178.915 177.300 -0.134 0.000 1.150 167 P CA 1.773 64.832 63.100 -0.068 0.000 0.832 167 P CB -0.312 31.373 31.700 -0.025 0.000 0.787 168 G N -1.049 107.634 108.800 -0.195 0.000 2.421 168 G HA2 -0.309 3.663 3.960 0.021 0.000 0.216 168 G HA3 -0.309 3.663 3.960 0.021 0.000 0.216 168 G C 1.586 176.315 174.900 -0.285 0.000 1.171 168 G CA 0.618 45.573 45.100 -0.241 0.000 0.775 168 G HN 0.221 nan 8.290 nan 0.000 0.543 169 Y N 2.184 122.138 120.300 -0.577 0.000 2.165 169 Y HA -0.145 4.413 4.550 0.015 0.000 0.286 169 Y C 2.605 178.364 175.900 -0.234 0.000 1.155 169 Y CA 1.999 59.804 58.100 -0.492 0.000 1.164 169 Y CB -0.233 37.767 38.460 -0.768 0.000 0.978 169 Y HN 0.134 nan 8.280 nan 0.000 0.513 170 N N 0.358 118.919 118.700 -0.231 0.000 2.223 170 N HA -0.173 4.580 4.740 0.021 0.000 0.185 170 N C 1.734 177.123 175.510 -0.202 0.000 1.016 170 N CA 1.530 54.457 53.050 -0.205 0.000 0.863 170 N CB -0.396 38.062 38.487 -0.047 0.000 0.983 170 N HN 0.605 nan 8.380 nan 0.000 0.429 171 Q N 0.238 119.932 119.800 -0.178 0.000 2.124 171 Q HA -0.058 4.295 4.340 0.021 0.000 0.202 171 Q C 2.032 177.949 176.000 -0.138 0.000 0.977 171 Q CA 0.909 56.631 55.803 -0.134 0.000 0.850 171 Q CB -0.003 28.652 28.738 -0.138 0.000 0.901 171 Q HN 0.147 nan 8.270 nan 0.000 0.429 172 V N 0.818 120.606 119.914 -0.211 0.000 2.255 172 V HA -0.254 3.879 4.120 0.021 0.000 0.247 172 V C 2.410 178.406 176.094 -0.163 0.000 1.051 172 V CA 1.995 64.197 62.300 -0.163 0.000 1.018 172 V CB -0.710 30.990 31.823 -0.205 0.000 0.641 172 V HN 0.415 nan 8.190 nan 0.000 0.445 173 V N -1.713 118.028 119.914 -0.288 0.000 2.626 173 V HA -0.147 3.986 4.120 0.021 0.000 0.252 173 V C 2.003 178.032 176.094 -0.109 0.000 1.067 173 V CA 1.836 64.006 62.300 -0.217 0.000 1.081 173 V CB -0.861 30.769 31.823 -0.321 0.000 0.686 173 V HN 0.492 nan 8.190 nan 0.000 0.468 174 K N 0.830 121.171 120.400 -0.098 0.000 2.444 174 K HA 0.377 4.709 4.320 0.021 0.000 0.193 174 K C 1.424 178.013 176.600 -0.018 0.000 1.024 174 K CA 0.596 56.855 56.287 -0.046 0.000 1.077 174 K CB 0.137 32.612 32.500 -0.041 0.000 0.833 174 K HN 0.763 nan 8.250 nan 0.000 0.517 175 G N 1.720 110.513 108.800 -0.011 0.000 2.143 175 G HA2 -0.282 3.690 3.960 0.021 0.000 0.248 175 G HA3 -0.282 3.690 3.960 0.021 0.000 0.248 175 G C -0.314 174.619 174.900 0.055 0.000 0.991 175 G CA 0.076 45.190 45.100 0.023 0.000 0.689 175 G HN 0.380 nan 8.290 nan 0.000 0.522 176 E N -1.238 118.992 120.200 0.050 0.000 2.314 176 E HA 0.570 4.933 4.350 0.021 0.000 0.262 176 E C -0.361 176.350 176.600 0.186 0.000 1.093 176 E CA -0.830 55.618 56.400 0.081 0.000 0.908 176 E CB 1.106 30.820 29.700 0.022 0.000 1.091 176 E HN 0.282 nan 8.360 nan 0.000 0.425 177 W N 2.802 124.087 121.300 -0.025 0.000 2.527 177 W HA 0.219 4.888 4.660 0.014 0.000 0.293 177 W C -1.525 174.985 176.519 -0.015 0.000 1.036 177 W CA -0.409 56.924 57.345 -0.020 0.000 1.233 177 W CB 0.779 30.229 29.460 -0.016 0.000 1.116 177 W HN 0.456 nan 8.180 nan 0.000 0.335 178 N N 4.306 122.950 118.700 -0.093 0.000 2.727 178 N HA 0.182 4.935 4.740 0.021 0.000 0.252 178 N C 0.295 175.725 175.510 -0.134 0.000 1.283 178 N CA -0.164 52.859 53.050 -0.044 0.000 0.782 178 N CB 1.030 39.507 38.487 -0.016 0.000 1.199 178 N HN 0.035 nan 8.380 nan 0.000 0.520 179 V N 1.676 121.500 119.914 -0.151 0.000 2.332 179 V HA -0.209 3.923 4.120 0.021 0.000 0.248 179 V C 2.386 178.445 176.094 -0.058 0.000 1.055 179 V CA 2.368 64.575 62.300 -0.156 0.000 1.038 179 V CB -0.884 30.888 31.823 -0.084 0.000 0.651 179 V HN 0.681 nan 8.190 nan 0.000 0.450 180 A N 0.628 123.435 122.820 -0.021 0.000 1.940 180 A HA -0.115 4.217 4.320 0.021 0.000 0.219 180 A C 2.378 179.983 177.584 0.035 0.000 1.176 180 A CA 1.867 53.905 52.037 0.001 0.000 0.631 180 A CB -1.168 17.819 19.000 -0.022 0.000 0.814 180 A HN 0.559 nan 8.150 nan 0.000 0.446 181 G N -0.786 108.017 108.800 0.004 0.000 2.498 181 G HA2 -0.016 3.957 3.960 0.021 0.000 0.219 181 G HA3 -0.016 3.957 3.960 0.021 0.000 0.219 181 G C 1.323 176.351 174.900 0.212 0.000 1.119 181 G CA 1.148 46.278 45.100 0.050 0.000 0.766 181 G HN 0.519 nan 8.290 nan 0.000 0.552 182 I N -0.018 120.617 120.570 0.109 0.000 3.194 182 I HA 0.180 4.363 4.170 0.021 0.000 0.271 182 I C 2.986 179.126 176.117 0.039 0.000 1.150 182 I CA 0.623 61.951 61.300 0.046 0.000 1.440 182 I CB -0.036 37.926 38.000 -0.063 0.000 1.276 182 I HN 0.095 nan 8.210 nan 0.000 0.457 183 A N 1.200 124.040 122.820 0.034 0.000 1.978 183 A HA -0.266 4.067 4.320 0.021 0.000 0.220 183 A C 2.270 179.849 177.584 -0.007 0.000 1.170 183 A CA 1.862 53.892 52.037 -0.013 0.000 0.636 183 A CB -1.194 17.797 19.000 -0.015 0.000 0.810 183 A HN 0.697 nan 8.150 nan 0.000 0.448 184 Y N -1.955 118.303 120.300 -0.069 0.000 2.497 184 Y HA 0.071 4.632 4.550 0.020 0.000 0.292 184 Y C 1.477 177.369 175.900 -0.014 0.000 1.137 184 Y CA 1.068 59.137 58.100 -0.051 0.000 1.285 184 Y CB 0.137 38.584 38.460 -0.021 0.000 0.991 184 Y HN 0.076 nan 8.280 nan 0.000 0.556 185 R N 0.940 121.158 120.500 -0.469 0.000 2.629 185 R HA 0.486 4.838 4.340 0.021 0.000 0.408 185 R C -0.628 175.631 176.300 -0.069 0.000 1.057 185 R CA 0.285 56.175 56.100 -0.350 0.000 1.119 185 R CB 0.678 30.610 30.300 -0.614 0.000 1.403 185 R HN 0.289 nan 8.270 nan 0.000 0.576 186 A N 0.643 123.386 122.820 -0.129 0.000 2.288 186 A HA 0.750 5.083 4.320 0.021 0.000 0.320 186 A C -1.201 176.254 177.584 -0.215 0.000 1.217 186 A CA -0.301 51.697 52.037 -0.066 0.000 0.840 186 A CB 0.744 19.700 19.000 -0.074 0.000 1.179 186 A HN 0.190 nan 8.150 nan 0.000 0.504 187 Y N 0.365 120.638 120.300 -0.046 0.000 2.605 187 Y HA 0.398 4.960 4.550 0.020 0.000 0.343 187 Y C -0.231 175.658 175.900 -0.017 0.000 1.036 187 Y CA -0.835 57.246 58.100 -0.031 0.000 1.065 187 Y CB 1.818 40.252 38.460 -0.043 0.000 1.288 187 Y HN 0.618 nan 8.280 nan 0.000 0.481 188 D N 0.999 121.493 120.400 0.156 0.000 2.313 188 D HA 0.097 4.749 4.640 0.021 0.000 0.247 188 D C 0.675 177.038 176.300 0.106 0.000 1.094 188 D CA -0.253 53.812 54.000 0.109 0.000 0.925 188 D CB 1.645 42.498 40.800 0.089 0.000 1.188 188 D HN 0.429 nan 8.370 nan 0.000 0.430 189 L N 1.116 122.385 121.223 0.078 0.000 2.156 189 L HA -0.010 4.342 4.340 0.021 0.000 0.208 189 L C 0.852 177.763 176.870 0.068 0.000 1.095 189 L CA 1.212 56.071 54.840 0.033 0.000 0.770 189 L CB -0.407 41.624 42.059 -0.047 0.000 0.914 189 L HN 0.478 nan 8.230 nan 0.000 0.439 190 E N -0.450 119.820 120.200 0.117 0.000 2.608 190 E HA 0.138 4.500 4.350 0.021 0.000 0.259 190 E C 1.115 177.756 176.600 0.069 0.000 0.951 190 E CA 0.813 57.276 56.400 0.105 0.000 0.945 190 E CB -0.098 29.658 29.700 0.092 0.000 0.916 190 E HN 0.532 nan 8.360 nan 0.000 0.477 191 G N 3.788 112.622 108.800 0.056 0.000 2.205 191 G HA2 -0.237 3.735 3.960 0.021 0.000 0.261 191 G HA3 -0.237 3.735 3.960 0.021 0.000 0.261 191 G C -0.007 174.904 174.900 0.019 0.000 0.980 191 G CA 0.347 45.470 45.100 0.038 0.000 0.632 191 G HN 0.473 nan 8.290 nan 0.000 0.533 192 K N 1.057 121.462 120.400 0.009 0.000 2.118 192 K HA 0.531 4.863 4.320 0.021 0.000 0.264 192 K C 0.189 176.776 176.600 -0.022 0.000 1.000 192 K CA -0.141 56.131 56.287 -0.025 0.000 0.929 192 K CB 0.860 33.330 32.500 -0.050 0.000 1.021 192 K HN 0.113 nan 8.250 nan 0.000 0.463 193 T N 3.194 117.728 114.554 -0.034 0.000 2.743 193 T HA 0.367 4.729 4.350 0.021 0.000 0.293 193 T C 0.195 174.876 174.700 -0.033 0.000 0.945 193 T CA -0.463 61.623 62.100 -0.023 0.000 1.030 193 T CB 0.216 69.071 68.868 -0.022 0.000 0.912 193 T HN 0.186 nan 8.240 nan 0.000 0.483 194 I N 3.249 123.808 120.570 -0.019 0.000 2.389 194 I HA 0.476 4.658 4.170 0.021 0.000 0.288 194 I C 0.665 176.786 176.117 0.006 0.000 0.999 194 I CA -0.691 60.592 61.300 -0.027 0.000 1.129 194 I CB 1.362 39.336 38.000 -0.043 0.000 1.288 194 I HN 0.689 nan 8.210 nan 0.000 0.444 195 G N 3.245 112.050 108.800 0.008 0.000 2.478 195 G HA2 0.458 4.430 3.960 0.021 0.000 0.317 195 G HA3 0.458 4.430 3.960 0.021 0.000 0.317 195 G C -0.588 174.345 174.900 0.055 0.000 1.259 195 G CA -0.341 44.787 45.100 0.046 0.000 0.933 195 G HN 0.489 nan 8.290 nan 0.000 0.478 196 T N 1.290 115.905 114.554 0.101 0.000 2.799 196 T HA 0.407 4.769 4.350 0.021 0.000 0.286 196 T C -0.057 174.740 174.700 0.162 0.000 0.973 196 T CA -0.338 61.823 62.100 0.103 0.000 1.035 196 T CB 0.882 69.802 68.868 0.087 0.000 0.932 196 T HN 0.253 nan 8.240 nan 0.000 0.469 197 V N 5.518 125.519 119.914 0.145 0.000 2.339 197 V HA 0.670 4.802 4.120 0.021 0.000 0.261 197 V C 0.918 177.124 176.094 0.185 0.000 1.058 197 V CA 0.238 62.660 62.300 0.203 0.000 0.897 197 V CB -0.132 31.826 31.823 0.224 0.000 1.052 197 V HN 1.338 nan 8.190 nan 0.000 0.480 198 G N 4.153 113.075 108.800 0.204 0.000 2.785 198 G HA2 0.345 4.317 3.960 0.021 0.000 0.686 198 G HA3 0.345 4.317 3.960 0.021 0.000 0.686 198 G C -0.279 174.710 174.900 0.148 0.000 1.155 198 G CA -0.207 44.982 45.100 0.148 0.000 0.760 198 G HN 1.786 nan 8.290 nan 0.000 0.624 199 A N 1.512 124.414 122.820 0.138 0.000 3.415 199 A HA 0.829 5.161 4.320 0.021 0.000 0.244 199 A C 1.086 178.695 177.584 0.041 0.000 0.988 199 A CA 0.908 52.999 52.037 0.090 0.000 0.991 199 A CB -0.048 19.031 19.000 0.130 0.000 1.240 199 A HN 2.307 nan 8.150 nan 0.000 0.541 200 G N 0.194 109.017 108.800 0.038 0.000 2.514 200 G HA2 0.268 4.240 3.960 0.021 0.000 0.245 200 G HA3 0.268 4.240 3.960 0.021 0.000 0.245 200 G C 0.915 175.818 174.900 0.005 0.000 1.488 200 G CA -0.226 44.888 45.100 0.023 0.000 1.063 200 G HN 0.518 nan 8.290 nan 0.000 0.557 201 R N -1.047 119.458 120.500 0.009 0.000 2.073 201 R HA -0.008 4.344 4.340 0.021 0.000 0.234 201 R C 2.601 178.900 176.300 -0.002 0.000 1.134 201 R CA 1.271 57.372 56.100 0.002 0.000 0.952 201 R CB -0.391 29.916 30.300 0.012 0.000 0.850 201 R HN 0.457 nan 8.270 nan 0.000 0.433 202 I N -0.136 120.439 120.570 0.009 0.000 2.252 202 I HA -0.160 4.022 4.170 0.021 0.000 0.245 202 I C 2.527 178.639 176.117 -0.008 0.000 1.102 202 I CA 1.472 62.775 61.300 0.005 0.000 1.385 202 I CB -0.615 37.395 38.000 0.018 0.000 1.064 202 I HN 0.330 nan 8.210 nan 0.000 0.414 203 G N 0.562 109.361 108.800 -0.003 0.000 2.408 203 G HA2 -0.224 3.748 3.960 0.021 0.000 0.217 203 G HA3 -0.224 3.748 3.960 0.021 0.000 0.217 203 G C 1.732 176.603 174.900 -0.048 0.000 1.150 203 G CA 0.495 45.588 45.100 -0.011 0.000 0.776 203 G HN 0.263 nan 8.290 nan 0.000 0.542 204 K N -0.258 120.105 120.400 -0.061 0.000 2.032 204 K HA 0.004 4.336 4.320 0.021 0.000 0.209 204 K C 2.520 179.082 176.600 -0.063 0.000 1.048 204 K CA 1.064 57.298 56.287 -0.089 0.000 0.927 204 K CB -0.288 32.166 32.500 -0.077 0.000 0.712 204 K HN 0.279 nan 8.250 nan 0.000 0.441 205 L N 0.581 121.780 121.223 -0.040 0.000 2.083 205 L HA -0.196 4.157 4.340 0.021 0.000 0.209 205 L C 2.376 179.229 176.870 -0.028 0.000 1.083 205 L CA 0.475 55.297 54.840 -0.030 0.000 0.752 205 L CB -0.440 41.606 42.059 -0.022 0.000 0.899 205 L HN 0.212 nan 8.230 nan 0.000 0.433 206 L N -0.085 121.118 121.223 -0.032 0.000 2.017 206 L HA -0.199 4.153 4.340 0.021 0.000 0.208 206 L C 2.316 179.167 176.870 -0.031 0.000 1.073 206 L CA 1.749 56.568 54.840 -0.036 0.000 0.745 206 L CB -0.390 41.644 42.059 -0.042 0.000 0.894 206 L HN 0.096 nan 8.230 nan 0.000 0.432 207 L N -0.971 120.227 121.223 -0.042 0.000 2.083 207 L HA -0.229 4.123 4.340 0.021 0.000 0.209 207 L C 2.669 179.529 176.870 -0.016 0.000 1.083 207 L CA 1.370 56.186 54.840 -0.039 0.000 0.752 207 L CB -0.605 41.400 42.059 -0.090 0.000 0.899 207 L HN 0.404 nan 8.230 nan 0.000 0.433 208 Q N -0.208 119.578 119.800 -0.023 0.000 2.084 208 Q HA -0.211 4.141 4.340 0.021 0.000 0.202 208 Q C 2.327 178.342 176.000 0.025 0.000 0.978 208 Q CA 1.498 57.297 55.803 -0.007 0.000 0.844 208 Q CB -0.081 28.646 28.738 -0.018 0.000 0.898 208 Q HN 0.443 nan 8.270 nan 0.000 0.426 209 R N -0.011 120.509 120.500 0.034 0.000 2.193 209 R HA 0.005 4.358 4.340 0.021 0.000 0.213 209 R C 2.040 178.455 176.300 0.192 0.000 1.055 209 R CA 0.574 56.727 56.100 0.089 0.000 0.995 209 R CB 0.032 30.368 30.300 0.060 0.000 0.893 209 R HN 0.206 nan 8.270 nan 0.000 0.459 210 L N 0.431 121.726 121.223 0.118 0.000 2.240 210 L HA -0.075 4.278 4.340 0.021 0.000 0.211 210 L C 2.262 179.278 176.870 0.244 0.000 1.106 210 L CA 0.657 55.592 54.840 0.159 0.000 0.793 210 L CB -0.191 41.875 42.059 0.013 0.000 0.927 210 L HN 0.015 nan 8.230 nan 0.000 0.446 211 K N 1.536 122.017 120.400 0.135 0.000 2.052 211 K HA -0.184 4.148 4.320 0.021 0.000 0.215 211 K C -0.705 175.946 176.600 0.086 0.000 1.053 211 K CA 1.998 58.336 56.287 0.086 0.000 0.934 211 K CB -1.526 30.998 32.500 0.040 0.000 0.717 211 K HN 0.155 nan 8.250 nan 0.000 0.450 212 P HA -0.044 nan 4.420 nan 0.000 0.233 212 P C 0.613 177.839 177.300 -0.122 0.000 1.167 212 P CA 0.831 63.887 63.100 -0.073 0.000 0.770 212 P CB -0.087 31.500 31.700 -0.189 0.000 0.837 213 F N 0.399 120.341 119.950 -0.013 0.000 2.661 213 F HA 0.238 4.776 4.527 0.019 0.000 0.298 213 F C 1.749 177.545 175.800 -0.006 0.000 1.137 213 F CA 1.102 59.096 58.000 -0.011 0.000 1.454 213 F CB -0.884 38.107 39.000 -0.015 0.000 1.103 213 F HN 0.025 nan 8.300 nan 0.000 0.577 214 G N 0.413 109.294 108.800 0.136 0.000 2.256 214 G HA2 -0.265 3.708 3.960 0.021 0.000 0.272 214 G HA3 -0.265 3.708 3.960 0.021 0.000 0.272 214 G C -0.113 174.837 174.900 0.084 0.000 1.076 214 G CA -0.141 45.008 45.100 0.082 0.000 0.882 214 G HN 0.344 nan 8.290 nan 0.000 0.497 215 C N -0.517 118.837 119.300 0.090 0.000 2.354 215 C HA 0.628 5.100 4.460 0.021 0.000 0.381 215 C C 1.019 176.036 174.990 0.045 0.000 1.240 215 C CA -0.772 58.281 59.018 0.058 0.000 2.089 215 C CB 1.521 29.287 27.740 0.043 0.000 2.234 215 C HN 0.682 nan 8.230 nan 0.000 0.544 216 N N 1.227 119.946 118.700 0.031 0.000 2.500 216 N HA 0.353 5.105 4.740 0.021 0.000 0.236 216 N C -1.337 174.195 175.510 0.037 0.000 1.022 216 N CA -0.250 52.819 53.050 0.032 0.000 0.935 216 N CB 0.239 38.738 38.487 0.020 0.000 1.147 216 N HN 0.519 nan 8.380 nan 0.000 0.512 217 L N 4.619 125.875 121.223 0.056 0.000 2.276 217 L HA 0.464 4.816 4.340 0.021 0.000 0.286 217 L C -0.226 176.715 176.870 0.118 0.000 1.061 217 L CA -0.565 54.319 54.840 0.075 0.000 0.807 217 L CB 1.222 43.326 42.059 0.074 0.000 1.177 217 L HN 0.351 nan 8.230 nan 0.000 0.429 218 L N 4.058 125.356 121.223 0.125 0.000 2.354 218 L HA 0.602 4.954 4.340 0.021 0.000 0.269 218 L C -1.005 176.018 176.870 0.254 0.000 1.005 218 L CA -0.972 53.957 54.840 0.147 0.000 0.819 218 L CB 1.972 44.063 42.059 0.054 0.000 1.311 218 L HN 0.457 nan 8.230 nan 0.000 0.423 219 Y N -0.364 119.980 120.300 0.074 0.000 2.562 219 Y HA 0.696 5.259 4.550 0.021 0.000 0.345 219 Y C -1.210 174.762 175.900 0.120 0.000 1.045 219 Y CA -1.337 56.827 58.100 0.107 0.000 1.028 219 Y CB 1.245 39.780 38.460 0.124 0.000 1.297 219 Y HN 0.572 nan 8.280 nan 0.000 0.463 220 H N 1.842 120.923 119.070 0.019 0.000 2.589 220 H HA 0.692 5.260 4.556 0.020 0.000 0.351 220 H C -1.809 173.609 175.328 0.149 0.000 1.074 220 H CA -0.341 55.646 56.048 -0.102 0.000 1.203 220 H CB 1.730 31.423 29.762 -0.116 0.000 1.558 220 H HN 0.895 nan 8.280 nan 0.000 0.522 221 D N 2.317 122.466 120.400 -0.418 0.000 2.692 221 D HA 0.161 4.814 4.640 0.021 0.000 0.290 221 D C 0.356 176.559 176.300 -0.161 0.000 1.281 221 D CA -0.597 53.306 54.000 -0.163 0.000 0.804 221 D CB 1.657 42.556 40.800 0.165 0.000 1.331 221 D HN 0.641 nan 8.370 nan 0.000 0.432 222 R N -0.351 120.115 120.500 -0.056 0.000 2.285 222 R HA 0.124 4.476 4.340 0.021 0.000 0.213 222 R C 0.217 176.521 176.300 0.006 0.000 1.068 222 R CA 0.611 56.707 56.100 -0.006 0.000 1.004 222 R CB 0.015 30.321 30.300 0.009 0.000 0.873 222 R HN 0.131 nan 8.270 nan 0.000 0.467 223 L N 0.114 121.332 121.223 -0.010 0.000 2.438 223 L HA 0.282 4.634 4.340 0.021 0.000 0.270 223 L C -1.061 175.695 176.870 -0.189 0.000 0.972 223 L CA -0.838 53.951 54.840 -0.086 0.000 0.831 223 L CB 1.976 44.014 42.059 -0.035 0.000 1.273 223 L HN -0.094 nan 8.230 nan 0.000 0.405 224 Q N 3.557 123.063 119.800 -0.490 0.000 2.352 224 Q HA 0.361 4.713 4.340 0.021 0.000 0.260 224 Q C -0.322 175.597 176.000 -0.136 0.000 0.976 224 Q CA -0.050 55.397 55.803 -0.592 0.000 0.881 224 Q CB 0.850 29.106 28.738 -0.803 0.000 1.235 224 Q HN 0.701 nan 8.270 nan 0.000 0.419 225 M N 1.928 121.560 119.600 0.053 0.000 2.198 225 M HA 0.207 4.699 4.480 0.021 0.000 0.315 225 M C 0.227 176.509 176.300 -0.031 0.000 1.134 225 M CA -0.290 54.995 55.300 -0.024 0.000 1.171 225 M CB 0.528 33.062 32.600 -0.110 0.000 1.413 225 M HN 0.732 nan 8.290 nan 0.000 0.467 226 A N 2.608 125.405 122.820 -0.038 0.000 2.498 226 A HA 0.195 4.528 4.320 0.021 0.000 0.239 226 A C -1.500 176.077 177.584 -0.013 0.000 1.068 226 A CA -1.163 50.856 52.037 -0.029 0.000 0.766 226 A CB -0.638 18.346 19.000 -0.027 0.000 1.003 226 A HN 0.656 nan 8.150 nan 0.000 0.497 227 P HA -0.129 nan 4.420 nan 0.000 0.219 227 P C 1.343 178.649 177.300 0.010 0.000 1.146 227 P CA 2.017 65.124 63.100 0.011 0.000 0.808 227 P CB -0.001 31.703 31.700 0.008 0.000 0.779 228 E N 0.591 120.790 120.200 -0.001 0.000 2.077 228 E HA -0.155 4.207 4.350 0.021 0.000 0.193 228 E C 2.130 178.724 176.600 -0.009 0.000 0.989 228 E CA 1.267 57.665 56.400 -0.004 0.000 0.800 228 E CB -1.454 28.240 29.700 -0.009 0.000 0.746 228 E HN 0.253 nan 8.360 nan 0.000 0.452 229 L N -0.163 121.049 121.223 -0.019 0.000 2.109 229 L HA -0.127 4.226 4.340 0.021 0.000 0.207 229 L C 2.760 179.609 176.870 -0.035 0.000 1.086 229 L CA 1.550 56.368 54.840 -0.036 0.000 0.760 229 L CB -0.127 41.897 42.059 -0.059 0.000 0.910 229 L HN 0.436 nan 8.230 nan 0.000 0.437 230 E N -0.472 119.722 120.200 -0.011 0.000 2.077 230 E HA -0.256 4.106 4.350 0.021 0.000 0.193 230 E C 2.233 178.854 176.600 0.035 0.000 0.989 230 E CA 1.794 58.213 56.400 0.032 0.000 0.800 230 E CB 0.024 29.788 29.700 0.107 0.000 0.746 230 E HN 0.391 nan 8.360 nan 0.000 0.452 231 K N 0.679 121.094 120.400 0.025 0.000 2.097 231 K HA -0.113 4.219 4.320 0.021 0.000 0.205 231 K C 1.771 178.379 176.600 0.013 0.000 1.050 231 K CA 1.352 57.653 56.287 0.023 0.000 0.938 231 K CB -0.643 31.868 32.500 0.018 0.000 0.718 231 K HN 0.264 nan 8.250 nan 0.000 0.442 232 E N 0.719 120.920 120.200 0.002 0.000 2.072 232 E HA -0.113 4.249 4.350 0.021 0.000 0.191 232 E C 2.270 178.869 176.600 -0.003 0.000 0.985 232 E CA 1.903 58.301 56.400 -0.004 0.000 0.801 232 E CB -0.218 29.474 29.700 -0.013 0.000 0.750 232 E HN 0.859 nan 8.360 nan 0.000 0.452 233 T N -3.389 111.160 114.554 -0.008 0.000 3.067 233 T HA 0.170 4.532 4.350 0.021 0.000 0.257 233 T C 1.658 176.368 174.700 0.017 0.000 1.105 233 T CA 0.469 62.566 62.100 -0.005 0.000 1.104 233 T CB 0.391 69.236 68.868 -0.039 0.000 0.925 233 T HN 0.274 nan 8.240 nan 0.000 0.498 234 G N 1.630 110.446 108.800 0.027 0.000 2.166 234 G HA2 -0.109 3.863 3.960 0.021 0.000 0.260 234 G HA3 -0.109 3.863 3.960 0.021 0.000 0.260 234 G C 0.283 175.229 174.900 0.077 0.000 0.986 234 G CA 0.089 45.218 45.100 0.048 0.000 0.683 234 G HN 1.234 nan 8.290 nan 0.000 0.527 235 A N -0.235 122.636 122.820 0.085 0.000 2.401 235 A HA 0.649 4.981 4.320 0.021 0.000 0.259 235 A C 0.480 178.247 177.584 0.306 0.000 1.103 235 A CA 0.639 52.778 52.037 0.169 0.000 0.789 235 A CB 0.561 19.612 19.000 0.085 0.000 1.035 235 A HN 0.711 nan 8.150 nan 0.000 0.491 236 K N 2.677 123.263 120.400 0.311 0.000 2.274 236 K HA 0.434 4.767 4.320 0.021 0.000 0.262 236 K C -1.098 175.596 176.600 0.157 0.000 0.961 236 K CA -0.547 55.883 56.287 0.239 0.000 0.833 236 K CB 0.675 33.246 32.500 0.118 0.000 1.102 236 K HN 0.529 nan 8.250 nan 0.000 0.436 237 F N 4.890 124.751 119.950 -0.149 0.000 2.538 237 F HA 0.216 4.755 4.527 0.020 0.000 0.371 237 F C -0.836 174.792 175.800 -0.288 0.000 1.087 237 F CA -0.021 57.613 58.000 -0.611 0.000 1.250 237 F CB 0.724 39.448 39.000 -0.461 0.000 1.110 237 F HN 0.160 nan 8.300 nan 0.000 0.570 238 V N 7.718 127.092 119.914 -0.900 0.000 2.349 238 V HA 0.153 4.285 4.120 0.021 0.000 0.284 238 V C 0.807 176.406 176.094 -0.826 0.000 1.014 238 V CA -0.687 61.232 62.300 -0.636 0.000 0.826 238 V CB 1.089 32.732 31.823 -0.299 0.000 1.009 238 V HN 0.828 nan 8.190 nan 0.000 0.431 239 E N 2.197 121.921 120.200 -0.793 0.000 2.077 239 E HA -0.143 4.220 4.350 0.021 0.000 0.193 239 E C 0.644 177.163 176.600 -0.134 0.000 0.989 239 E CA 1.012 57.128 56.400 -0.474 0.000 0.800 239 E CB 0.314 29.924 29.700 -0.150 0.000 0.746 239 E HN 0.753 nan 8.360 nan 0.000 0.452 240 D N 0.570 120.856 120.400 -0.190 0.000 2.347 240 D HA -0.007 4.646 4.640 0.021 0.000 0.235 240 D C 1.108 177.221 176.300 -0.311 0.000 1.149 240 D CA -0.200 53.686 54.000 -0.191 0.000 0.850 240 D CB 1.250 41.969 40.800 -0.134 0.000 1.061 240 D HN -0.018 nan 8.370 nan 0.000 0.487 241 L N 4.626 125.544 121.223 -0.508 0.000 2.093 241 L HA -0.153 4.200 4.340 0.021 0.000 0.208 241 L C 1.816 178.514 176.870 -0.287 0.000 1.085 241 L CA 1.524 56.021 54.840 -0.571 0.000 0.755 241 L CB -0.594 41.034 42.059 -0.718 0.000 0.904 241 L HN 0.283 nan 8.230 nan 0.000 0.435 242 N N -0.859 117.707 118.700 -0.224 0.000 2.459 242 N HA -0.152 4.600 4.740 0.021 0.000 0.181 242 N C 1.695 177.134 175.510 -0.118 0.000 1.046 242 N CA 0.890 53.848 53.050 -0.153 0.000 0.904 242 N CB -0.182 38.227 38.487 -0.130 0.000 0.964 242 N HN 0.622 nan 8.380 nan 0.000 0.444 243 E N 0.165 120.288 120.200 -0.127 0.000 2.076 243 E HA -0.087 4.276 4.350 0.021 0.000 0.190 243 E C 2.155 178.698 176.600 -0.094 0.000 0.979 243 E CA 0.804 57.144 56.400 -0.100 0.000 0.807 243 E CB -0.163 29.475 29.700 -0.103 0.000 0.761 243 E HN 0.428 nan 8.360 nan 0.000 0.454 244 M N 0.513 120.041 119.600 -0.121 0.000 2.099 244 M HA -0.139 4.353 4.480 0.021 0.000 0.262 244 M C 2.097 178.367 176.300 -0.050 0.000 1.067 244 M CA 1.271 56.518 55.300 -0.089 0.000 1.124 244 M CB 0.010 32.549 32.600 -0.101 0.000 1.353 244 M HN 0.192 nan 8.290 nan 0.000 0.410 245 L N 0.018 121.212 121.223 -0.048 0.000 2.042 245 L HA -0.157 4.195 4.340 0.021 0.000 0.210 245 L C -0.664 176.210 176.870 0.007 0.000 1.076 245 L CA 1.291 56.133 54.840 0.004 0.000 0.749 245 L CB -2.090 39.980 42.059 0.018 0.000 0.893 245 L HN 0.241 nan 8.230 nan 0.000 0.432 246 P HA -0.136 nan 4.420 nan 0.000 0.223 246 P C 1.132 178.423 177.300 -0.015 0.000 1.151 246 P CA 1.204 64.301 63.100 -0.004 0.000 0.787 246 P CB 0.025 31.719 31.700 -0.010 0.000 0.788 247 K N -1.637 118.749 120.400 -0.022 0.000 2.366 247 K HA 0.026 4.358 4.320 0.021 0.000 0.198 247 K C 0.206 176.788 176.600 -0.030 0.000 1.044 247 K CA 0.266 56.537 56.287 -0.026 0.000 0.973 247 K CB -0.250 32.235 32.500 -0.026 0.000 0.767 247 K HN 0.161 nan 8.250 nan 0.000 0.475 248 C N 2.186 121.470 119.300 -0.026 0.000 2.435 248 C HA 0.131 4.603 4.460 0.021 0.000 0.375 248 C C 1.419 176.372 174.990 -0.062 0.000 1.281 248 C CA -0.962 58.035 59.018 -0.034 0.000 1.963 248 C CB 0.526 28.256 27.740 -0.017 0.000 2.490 248 C HN 0.446 nan 8.230 nan 0.000 0.557 249 D N 1.060 121.412 120.400 -0.081 0.000 2.183 249 D HA -0.011 4.642 4.640 0.021 0.000 0.203 249 D C 0.340 176.566 176.300 -0.123 0.000 0.969 249 D CA 1.369 55.295 54.000 -0.122 0.000 0.842 249 D CB 0.305 41.021 40.800 -0.140 0.000 0.957 249 D HN 0.370 nan 8.370 nan 0.000 0.484 250 V N 1.522 121.376 119.914 -0.101 0.000 2.638 250 V HA 0.370 4.503 4.120 0.021 0.000 0.306 250 V C -0.184 175.860 176.094 -0.083 0.000 1.052 250 V CA -0.720 61.515 62.300 -0.109 0.000 0.885 250 V CB 2.655 34.405 31.823 -0.121 0.000 0.999 250 V HN -0.115 nan 8.190 nan 0.000 0.424 251 I N 4.284 124.796 120.570 -0.097 0.000 2.404 251 I HA 0.565 4.747 4.170 0.021 0.000 0.293 251 I C -0.762 175.277 176.117 -0.130 0.000 0.992 251 I CA -0.864 60.389 61.300 -0.078 0.000 1.149 251 I CB 2.131 40.096 38.000 -0.058 0.000 1.315 251 I HN 0.292 nan 8.210 nan 0.000 0.446 252 V N 6.695 126.556 119.914 -0.089 0.000 2.409 252 V HA 0.390 4.522 4.120 0.021 0.000 0.291 252 V C 0.023 176.075 176.094 -0.069 0.000 1.020 252 V CA -0.694 61.541 62.300 -0.108 0.000 0.848 252 V CB 1.803 33.577 31.823 -0.082 0.000 0.990 252 V HN 0.394 nan 8.190 nan 0.000 0.430 253 I N 4.644 125.150 120.570 -0.106 0.000 2.352 253 I HA 0.383 4.566 4.170 0.021 0.000 0.290 253 I C 0.420 176.537 176.117 -0.001 0.000 1.036 253 I CA 0.172 61.444 61.300 -0.047 0.000 1.336 253 I CB 0.826 38.773 38.000 -0.089 0.000 1.407 253 I HN 0.618 nan 8.210 nan 0.000 0.497 254 N N 6.519 125.247 118.700 0.047 0.000 2.598 254 N HA 0.237 4.990 4.740 0.021 0.000 0.295 254 N C -0.924 174.631 175.510 0.075 0.000 1.729 254 N CA -0.286 52.795 53.050 0.052 0.000 0.877 254 N CB 0.884 39.399 38.487 0.047 0.000 1.405 254 N HN 0.445 nan 8.380 nan 0.000 0.491 255 M N -0.707 118.944 119.600 0.085 0.000 2.691 255 M HA 0.711 5.203 4.480 0.021 0.000 0.293 255 M C -2.648 173.697 176.300 0.076 0.000 1.259 255 M CA -2.470 52.882 55.300 0.087 0.000 0.827 255 M CB -0.137 32.527 32.600 0.108 0.000 1.753 255 M HN -0.207 nan 8.290 nan 0.000 0.465 256 P HA 0.312 nan 4.420 nan 0.000 0.276 256 P C -1.010 176.326 177.300 0.060 0.000 1.252 256 P CA -0.509 62.623 63.100 0.052 0.000 0.802 256 P CB 0.683 32.401 31.700 0.031 0.000 1.035 257 L N 2.297 123.553 121.223 0.054 0.000 2.385 257 L HA 0.280 4.632 4.340 0.021 0.000 0.281 257 L C 0.420 177.314 176.870 0.039 0.000 1.106 257 L CA 0.888 55.761 54.840 0.056 0.000 0.856 257 L CB -0.675 41.415 42.059 0.052 0.000 1.186 257 L HN 0.622 nan 8.230 nan 0.000 0.453 258 T N -0.039 114.540 114.554 0.042 0.000 2.858 258 T HA 0.613 4.975 4.350 0.021 0.000 0.285 258 T C 1.042 175.759 174.700 0.029 0.000 1.052 258 T CA -0.068 62.048 62.100 0.028 0.000 1.009 258 T CB 1.036 69.919 68.868 0.025 0.000 1.241 258 T HN 0.399 nan 8.240 nan 0.000 0.542 259 E N 0.031 120.243 120.200 0.020 0.000 2.118 259 E HA -0.082 4.281 4.350 0.021 0.000 0.195 259 E C 2.410 179.022 176.600 0.020 0.000 0.992 259 E CA 2.686 59.097 56.400 0.018 0.000 0.804 259 E CB -1.724 27.983 29.700 0.012 0.000 0.741 259 E HN 0.999 nan 8.360 nan 0.000 0.458 260 K N 0.479 120.892 120.400 0.021 0.000 2.057 260 K HA -0.088 4.244 4.320 0.021 0.000 0.206 260 K C 2.545 179.161 176.600 0.028 0.000 1.050 260 K CA 2.276 58.575 56.287 0.020 0.000 0.935 260 K CB -1.267 31.247 32.500 0.024 0.000 0.715 260 K HN 0.759 nan 8.250 nan 0.000 0.439 261 T N -2.208 112.375 114.554 0.049 0.000 3.067 261 T HA 0.101 4.463 4.350 0.021 0.000 0.257 261 T C 1.098 175.852 174.700 0.090 0.000 1.105 261 T CA -0.056 62.090 62.100 0.077 0.000 1.104 261 T CB -0.193 68.736 68.868 0.101 0.000 0.925 261 T HN 0.423 nan 8.240 nan 0.000 0.498 262 R N 1.207 121.747 120.500 0.067 0.000 2.484 262 R HA 0.342 4.695 4.340 0.021 0.000 0.293 262 R C 1.391 177.733 176.300 0.070 0.000 1.023 262 R CA 1.052 57.194 56.100 0.069 0.000 1.037 262 R CB -0.520 29.807 30.300 0.046 0.000 0.951 262 R HN 0.498 nan 8.270 nan 0.000 0.418 263 G N 4.644 113.502 108.800 0.097 0.000 2.212 263 G HA2 -0.381 3.591 3.960 0.021 0.000 0.267 263 G HA3 -0.381 3.591 3.960 0.021 0.000 0.267 263 G C 0.681 175.633 174.900 0.086 0.000 1.002 263 G CA 0.916 46.074 45.100 0.097 0.000 0.729 263 G HN 0.809 nan 8.290 nan 0.000 0.517 264 M N -2.518 117.136 119.600 0.091 0.000 2.229 264 M HA 0.352 4.845 4.480 0.021 0.000 0.264 264 M C 1.096 177.315 176.300 -0.134 0.000 1.063 264 M CA 1.234 56.518 55.300 -0.027 0.000 1.114 264 M CB -0.086 32.481 32.600 -0.055 0.000 1.387 264 M HN 0.027 nan 8.290 nan 0.000 0.420 265 F N 3.540 123.515 119.950 0.042 0.000 2.567 265 F HA 0.252 4.792 4.527 0.022 0.000 0.352 265 F C 0.377 176.200 175.800 0.037 0.000 1.229 265 F CA -0.922 57.102 58.000 0.040 0.000 1.228 265 F CB -0.698 38.336 39.000 0.057 0.000 1.568 265 F HN 0.372 nan 8.300 nan 0.000 0.634 266 N N -0.846 117.897 118.700 0.072 0.000 2.643 266 N HA 0.169 4.921 4.740 0.021 0.000 0.305 266 N C 1.114 176.645 175.510 0.035 0.000 1.283 266 N CA -0.722 52.361 53.050 0.055 0.000 0.946 266 N CB 0.320 38.816 38.487 0.015 0.000 1.149 266 N HN -0.054 nan 8.380 nan 0.000 0.600 267 K N -0.539 119.869 120.400 0.014 0.000 2.032 267 K HA -0.186 4.147 4.320 0.021 0.000 0.209 267 K C 2.029 178.608 176.600 -0.035 0.000 1.048 267 K CA 1.990 58.272 56.287 -0.008 0.000 0.927 267 K CB -1.010 31.482 32.500 -0.014 0.000 0.712 267 K HN 0.539 nan 8.250 nan 0.000 0.441 268 E N 0.001 120.177 120.200 -0.040 0.000 2.038 268 E HA -0.168 4.194 4.350 0.021 0.000 0.195 268 E C 2.113 178.674 176.600 -0.065 0.000 1.000 268 E CA 1.681 58.048 56.400 -0.056 0.000 0.803 268 E CB -0.657 29.010 29.700 -0.055 0.000 0.750 268 E HN 0.485 nan 8.360 nan 0.000 0.448 269 L N -0.067 121.111 121.223 -0.075 0.000 2.072 269 L HA 0.139 4.492 4.340 0.021 0.000 0.205 269 L C 2.550 179.409 176.870 -0.018 0.000 1.079 269 L CA 1.763 56.537 54.840 -0.110 0.000 0.752 269 L CB -0.427 41.472 42.059 -0.267 0.000 0.906 269 L HN 0.356 nan 8.230 nan 0.000 0.436 270 I N -0.732 119.870 120.570 0.053 0.000 2.286 270 I HA -0.241 3.941 4.170 0.021 0.000 0.248 270 I C 2.440 178.582 176.117 0.042 0.000 1.115 270 I CA 1.271 62.656 61.300 0.142 0.000 1.392 270 I CB -1.032 37.054 38.000 0.143 0.000 1.065 270 I HN 0.405 nan 8.210 nan 0.000 0.418 271 G N 0.908 109.636 108.800 -0.120 0.000 2.475 271 G HA2 -0.262 3.711 3.960 0.021 0.000 0.220 271 G HA3 -0.262 3.711 3.960 0.021 0.000 0.220 271 G C 1.710 176.548 174.900 -0.103 0.000 1.125 271 G CA 0.745 45.672 45.100 -0.289 0.000 0.755 271 G HN 0.368 nan 8.290 nan 0.000 0.565 272 K N -0.395 120.007 120.400 0.003 0.000 2.366 272 K HA 0.216 4.548 4.320 0.021 0.000 0.198 272 K C 0.784 177.450 176.600 0.111 0.000 1.044 272 K CA -0.264 56.045 56.287 0.037 0.000 0.973 272 K CB -0.014 32.479 32.500 -0.011 0.000 0.767 272 K HN 0.269 nan 8.250 nan 0.000 0.475 273 L N 1.826 123.171 121.223 0.203 0.000 2.473 273 L HA 0.068 4.420 4.340 0.021 0.000 0.268 273 L C 0.441 177.390 176.870 0.131 0.000 1.215 273 L CA -0.337 54.605 54.840 0.171 0.000 0.823 273 L CB 0.167 42.334 42.059 0.182 0.000 1.099 273 L HN 0.002 nan 8.230 nan 0.000 0.483 274 K N 1.692 122.081 120.400 -0.018 0.000 2.524 274 K HA -0.051 4.282 4.320 0.021 0.000 0.279 274 K C 0.090 176.477 176.600 -0.355 0.000 0.993 274 K CA 0.241 56.459 56.287 -0.114 0.000 1.030 274 K CB 0.314 32.744 32.500 -0.117 0.000 0.891 274 K HN 0.382 nan 8.250 nan 0.000 0.488 275 K N 1.285 121.445 120.400 -0.401 0.000 2.472 275 K HA -0.087 4.246 4.320 0.021 0.000 0.280 275 K C 0.678 177.076 176.600 -0.337 0.000 1.028 275 K CA 1.090 57.041 56.287 -0.560 0.000 1.045 275 K CB 0.048 32.423 32.500 -0.207 0.000 0.902 275 K HN 0.805 nan 8.250 nan 0.000 0.478 276 G N 2.268 110.871 108.800 -0.328 0.000 2.157 276 G HA2 -0.262 3.711 3.960 0.021 0.000 0.248 276 G HA3 -0.262 3.711 3.960 0.021 0.000 0.248 276 G C 0.087 174.867 174.900 -0.200 0.000 0.979 276 G CA 0.019 44.994 45.100 -0.208 0.000 0.650 276 G HN 0.660 nan 8.290 nan 0.000 0.529 277 V N 1.068 120.854 119.914 -0.212 0.000 2.928 277 V HA 0.423 4.555 4.120 0.021 0.000 0.307 277 V C 0.821 176.837 176.094 -0.130 0.000 1.105 277 V CA 0.467 62.675 62.300 -0.153 0.000 1.223 277 V CB 0.750 32.511 31.823 -0.103 0.000 0.930 277 V HN 0.376 nan 8.190 nan 0.000 0.499 278 L N 7.364 128.506 121.223 -0.136 0.000 2.307 278 L HA 0.596 4.948 4.340 0.021 0.000 0.284 278 L C -0.376 176.395 176.870 -0.164 0.000 1.023 278 L CA -0.353 54.401 54.840 -0.144 0.000 0.810 278 L CB 1.562 43.531 42.059 -0.151 0.000 1.231 278 L HN 0.472 nan 8.230 nan 0.000 0.423 279 I N 3.369 123.816 120.570 -0.204 0.000 2.465 279 I HA 0.471 4.654 4.170 0.021 0.000 0.291 279 I C -0.696 175.129 176.117 -0.488 0.000 1.014 279 I CA -0.830 60.298 61.300 -0.287 0.000 1.093 279 I CB 2.357 40.235 38.000 -0.203 0.000 1.267 279 I HN 0.212 nan 8.210 nan 0.000 0.431 280 V N 5.089 124.747 119.914 -0.427 0.000 2.495 280 V HA 0.462 4.595 4.120 0.021 0.000 0.298 280 V C -0.513 175.334 176.094 -0.413 0.000 1.031 280 V CA -0.548 61.480 62.300 -0.453 0.000 0.871 280 V CB 1.909 33.558 31.823 -0.290 0.000 0.988 280 V HN 0.736 nan 8.190 nan 0.000 0.432 281 N N 3.461 121.885 118.700 -0.459 0.000 2.653 281 N HA 0.314 5.066 4.740 0.021 0.000 0.261 281 N C -0.421 174.995 175.510 -0.157 0.000 1.216 281 N CA -0.270 52.614 53.050 -0.277 0.000 0.784 281 N CB 0.880 39.223 38.487 -0.240 0.000 1.327 281 N HN 0.479 nan 8.380 nan 0.000 0.539 282 N N 1.131 119.783 118.700 -0.080 0.000 2.279 282 N HA 0.322 5.074 4.740 0.021 0.000 0.226 282 N C 0.634 176.182 175.510 0.064 0.000 1.126 282 N CA 0.069 53.128 53.050 0.015 0.000 0.846 282 N CB 0.931 39.425 38.487 0.013 0.000 1.050 282 N HN 0.593 nan 8.380 nan 0.000 0.502 283 A N 0.099 122.943 122.820 0.040 0.000 2.179 283 A HA 0.401 4.733 4.320 0.021 0.000 0.224 283 A C 0.479 178.102 177.584 0.065 0.000 1.759 283 A CA 0.683 52.755 52.037 0.058 0.000 0.688 283 A CB 0.580 19.609 19.000 0.049 0.000 1.342 283 A HN 0.012 nan 8.150 nan 0.000 0.543 284 R N -1.583 118.960 120.500 0.071 0.000 2.584 284 R HA 0.367 4.719 4.340 0.021 0.000 0.276 284 R C 0.858 177.231 176.300 0.121 0.000 1.046 284 R CA 0.145 56.289 56.100 0.073 0.000 0.906 284 R CB 1.219 31.560 30.300 0.067 0.000 1.215 284 R HN 0.459 nan 8.270 nan 0.000 0.449 285 G N 1.234 110.112 108.800 0.130 0.000 2.440 285 G HA2 -0.270 3.703 3.960 0.021 0.000 0.218 285 G HA3 -0.270 3.703 3.960 0.021 0.000 0.218 285 G C 1.023 176.040 174.900 0.194 0.000 1.154 285 G CA 1.073 46.300 45.100 0.211 0.000 0.767 285 G HN 0.605 nan 8.290 nan 0.000 0.552 286 A N 0.153 123.041 122.820 0.112 0.000 2.239 286 A HA 0.267 4.599 4.320 0.021 0.000 0.209 286 A C 2.181 179.846 177.584 0.135 0.000 1.171 286 A CA 0.385 52.480 52.037 0.096 0.000 0.768 286 A CB -0.305 18.729 19.000 0.057 0.000 0.790 286 A HN 0.407 nan 8.150 nan 0.000 0.478 287 I N -0.202 120.468 120.570 0.166 0.000 2.454 287 I HA -0.148 4.035 4.170 0.021 0.000 0.254 287 I C 0.495 176.780 176.117 0.281 0.000 1.156 287 I CA 0.447 61.871 61.300 0.207 0.000 1.433 287 I CB -0.185 37.935 38.000 0.201 0.000 1.082 287 I HN 0.270 nan 8.210 nan 0.000 0.432 288 M N 0.699 120.470 119.600 0.285 0.000 2.249 288 M HA 0.207 4.700 4.480 0.021 0.000 0.351 288 M C 0.120 176.576 176.300 0.259 0.000 1.180 288 M CA -0.163 55.326 55.300 0.315 0.000 1.127 288 M CB 0.420 33.234 32.600 0.357 0.000 1.546 288 M HN -0.007 nan 8.290 nan 0.000 0.461 289 E N 2.041 122.371 120.200 0.218 0.000 2.180 289 E HA 0.077 4.440 4.350 0.021 0.000 0.283 289 E C 0.971 177.682 176.600 0.184 0.000 1.061 289 E CA -0.061 56.426 56.400 0.146 0.000 0.861 289 E CB 0.884 30.645 29.700 0.103 0.000 1.056 289 E HN 0.567 nan 8.360 nan 0.000 0.407 290 R N 3.183 123.754 120.500 0.118 0.000 2.083 290 R HA -0.255 4.097 4.340 0.021 0.000 0.237 290 R C 1.908 178.337 176.300 0.216 0.000 1.137 290 R CA 2.039 58.206 56.100 0.112 0.000 0.951 290 R CB 0.047 30.191 30.300 -0.260 0.000 0.851 290 R HN 0.462 nan 8.270 nan 0.000 0.434 291 Q N -0.065 119.790 119.800 0.090 0.000 2.172 291 Q HA 0.033 4.385 4.340 0.021 0.000 0.200 291 Q C 1.749 177.808 176.000 0.099 0.000 0.964 291 Q CA 1.697 57.553 55.803 0.088 0.000 0.855 291 Q CB -0.132 28.628 28.738 0.036 0.000 0.918 291 Q HN 0.449 nan 8.270 nan 0.000 0.444 292 A N -0.634 122.244 122.820 0.095 0.000 1.933 292 A HA -0.137 4.195 4.320 0.021 0.000 0.218 292 A C 2.230 179.856 177.584 0.070 0.000 1.175 292 A CA 1.657 53.740 52.037 0.075 0.000 0.628 292 A CB -0.806 18.242 19.000 0.080 0.000 0.814 292 A HN 0.262 nan 8.150 nan 0.000 0.444 293 V N -0.382 119.585 119.914 0.088 0.000 2.307 293 V HA -0.218 3.914 4.120 0.021 0.000 0.245 293 V C 2.605 178.674 176.094 -0.042 0.000 1.045 293 V CA 1.948 64.219 62.300 -0.048 0.000 1.024 293 V CB -0.635 31.024 31.823 -0.274 0.000 0.651 293 V HN 0.390 nan 8.190 nan 0.000 0.449 294 V N 0.266 120.235 119.914 0.091 0.000 2.287 294 V HA -0.278 3.855 4.120 0.021 0.000 0.248 294 V C 2.298 178.426 176.094 0.057 0.000 1.053 294 V CA 2.263 64.618 62.300 0.091 0.000 1.027 294 V CB -0.816 31.106 31.823 0.166 0.000 0.646 294 V HN 0.548 nan 8.190 nan 0.000 0.447 295 D N 0.680 121.115 120.400 0.058 0.000 2.123 295 D HA -0.157 4.495 4.640 0.021 0.000 0.196 295 D C 2.126 178.450 176.300 0.040 0.000 0.992 295 D CA 1.857 55.883 54.000 0.044 0.000 0.833 295 D CB -0.336 40.486 40.800 0.035 0.000 0.954 295 D HN 0.488 nan 8.370 nan 0.000 0.455 296 A N 0.219 123.062 122.820 0.038 0.000 2.067 296 A HA 0.008 4.340 4.320 0.021 0.000 0.217 296 A C 2.415 180.037 177.584 0.062 0.000 1.156 296 A CA 0.423 52.498 52.037 0.063 0.000 0.683 296 A CB -0.210 18.837 19.000 0.078 0.000 0.808 296 A HN 0.126 nan 8.150 nan 0.000 0.455 297 V N -0.003 119.922 119.914 0.019 0.000 2.407 297 V HA -0.199 3.934 4.120 0.021 0.000 0.245 297 V C 2.312 178.425 176.094 0.032 0.000 1.041 297 V CA 2.087 64.391 62.300 0.006 0.000 1.040 297 V CB -0.599 31.199 31.823 -0.043 0.000 0.671 297 V HN 0.624 nan 8.190 nan 0.000 0.455 298 E N 0.535 120.760 120.200 0.042 0.000 2.153 298 E HA -0.171 4.191 4.350 0.021 0.000 0.194 298 E C 2.185 178.816 176.600 0.052 0.000 0.988 298 E CA 1.511 57.942 56.400 0.051 0.000 0.811 298 E CB -0.161 29.572 29.700 0.054 0.000 0.746 298 E HN 0.706 nan 8.360 nan 0.000 0.466 299 S N -1.004 114.729 115.700 0.056 0.000 2.562 299 S HA 0.124 4.607 4.470 0.021 0.000 0.221 299 S C 1.650 176.295 174.600 0.075 0.000 0.975 299 S CA 0.473 58.710 58.200 0.063 0.000 0.918 299 S CB 0.446 63.684 63.200 0.063 0.000 0.772 299 S HN 0.368 nan 8.310 nan 0.000 0.531 300 G N 0.682 109.523 108.800 0.068 0.000 2.179 300 G HA2 -0.386 3.586 3.960 0.021 0.000 0.260 300 G HA3 -0.386 3.586 3.960 0.021 0.000 0.260 300 G C 0.512 175.440 174.900 0.046 0.000 0.977 300 G CA 0.721 45.852 45.100 0.051 0.000 0.641 300 G HN 0.675 nan 8.290 nan 0.000 0.533 301 H N 0.124 119.195 119.070 0.002 0.000 2.357 301 H HA 0.258 4.827 4.556 0.021 0.000 0.301 301 H C 1.490 176.811 175.328 -0.011 0.000 1.082 301 H CA 1.570 57.617 56.048 -0.002 0.000 1.342 301 H CB 0.004 29.769 29.762 0.005 0.000 1.389 301 H HN 0.481 nan 8.280 nan 0.000 0.511 302 I N 0.852 121.458 120.570 0.060 0.000 2.312 302 I HA 0.098 4.281 4.170 0.021 0.000 0.291 302 I C 1.521 177.614 176.117 -0.040 0.000 1.031 302 I CA 0.050 61.343 61.300 -0.011 0.000 1.293 302 I CB 1.830 39.836 38.000 0.011 0.000 1.403 302 I HN 0.334 nan 8.210 nan 0.000 0.484 303 G N 4.658 113.409 108.800 -0.081 0.000 2.448 303 G HA2 0.269 4.242 3.960 0.021 0.000 0.218 303 G HA3 0.269 4.242 3.960 0.021 0.000 0.218 303 G C 0.626 175.485 174.900 -0.068 0.000 1.135 303 G CA 0.637 45.687 45.100 -0.084 0.000 0.784 303 G HN 0.790 nan 8.290 nan 0.000 0.543 304 G N -2.040 106.720 108.800 -0.067 0.000 2.556 304 G HA2 0.440 4.412 3.960 0.021 0.000 0.294 304 G HA3 0.440 4.412 3.960 0.021 0.000 0.294 304 G C -2.352 172.510 174.900 -0.063 0.000 1.516 304 G CA -0.708 44.355 45.100 -0.062 0.000 0.824 304 G HN 0.241 nan 8.290 nan 0.000 0.535 305 Y N 0.827 120.991 120.300 -0.226 0.000 2.396 305 Y HA 0.753 5.315 4.550 0.021 0.000 0.332 305 Y C -0.535 175.178 175.900 -0.311 0.000 1.034 305 Y CA -0.742 57.165 58.100 -0.322 0.000 1.057 305 Y CB 2.421 40.601 38.460 -0.466 0.000 1.220 305 Y HN 0.833 nan 8.280 nan 0.000 0.440 306 S N 3.968 119.175 115.700 -0.822 0.000 2.548 306 S HA 0.939 5.421 4.470 0.021 0.000 0.276 306 S C -0.820 173.390 174.600 -0.651 0.000 1.129 306 S CA 0.243 58.121 58.200 -0.537 0.000 0.931 306 S CB 1.316 64.330 63.200 -0.310 0.000 1.068 306 S HN 1.412 nan 8.310 nan 0.000 0.480 307 G N 1.918 110.458 108.800 -0.433 0.000 2.495 307 G HA2 0.447 4.420 3.960 0.021 0.000 0.294 307 G HA3 0.447 4.420 3.960 0.021 0.000 0.294 307 G C -1.243 173.561 174.900 -0.159 0.000 1.397 307 G CA -0.147 44.764 45.100 -0.315 0.000 0.790 307 G HN 0.658 nan 8.290 nan 0.000 0.486 308 D N -1.667 118.723 120.400 -0.016 0.000 2.503 308 D HA 0.180 4.832 4.640 0.021 0.000 0.218 308 D C 0.705 177.212 176.300 0.344 0.000 1.183 308 D CA 0.331 54.458 54.000 0.211 0.000 0.827 308 D CB 0.408 41.361 40.800 0.256 0.000 1.034 308 D HN 0.785 nan 8.370 nan 0.000 0.510 309 V N -2.684 117.280 119.914 0.083 0.000 2.667 309 V HA 0.902 5.034 4.120 0.021 0.000 0.308 309 V C -1.216 174.898 176.094 0.033 0.000 1.048 309 V CA -0.793 61.581 62.300 0.123 0.000 0.928 309 V CB 1.421 33.272 31.823 0.047 0.000 1.004 309 V HN 0.039 nan 8.190 nan 0.000 0.444 310 W N 0.597 121.902 121.300 0.008 0.000 3.062 310 W HA 0.744 5.415 4.660 0.019 0.000 0.336 310 W C -1.208 175.245 176.519 -0.110 0.000 1.224 310 W CA -0.408 56.883 57.345 -0.090 0.000 1.159 310 W CB 1.558 30.881 29.460 -0.229 0.000 1.454 310 W HN 0.696 nan 8.180 nan 0.000 0.569 311 D N 1.518 121.986 120.400 0.113 0.000 2.575 311 D HA 0.427 5.079 4.640 0.021 0.000 0.250 311 D C -2.600 173.770 176.300 0.115 0.000 1.279 311 D CA -1.940 52.100 54.000 0.067 0.000 0.925 311 D CB 2.109 42.895 40.800 -0.023 0.000 1.261 311 D HN -0.152 nan 8.370 nan 0.000 0.567 312 P HA 0.262 nan 4.420 nan 0.000 0.274 312 P C -0.991 176.357 177.300 0.078 0.000 1.256 312 P CA -0.441 62.700 63.100 0.067 0.000 0.795 312 P CB 0.776 32.494 31.700 0.031 0.000 1.038 313 Q N 0.385 120.207 119.800 0.035 0.000 2.285 313 Q HA 0.450 4.802 4.340 0.021 0.000 0.269 313 Q C -2.459 173.539 176.000 -0.004 0.000 1.030 313 Q CA -1.821 53.983 55.803 0.003 0.000 0.788 313 Q CB 0.918 29.671 28.738 0.026 0.000 1.266 313 Q HN 0.290 nan 8.270 nan 0.000 0.438 314 P HA 0.109 nan 4.420 nan 0.000 0.266 314 P C -1.298 175.905 177.300 -0.163 0.000 1.193 314 P CA -0.157 62.884 63.100 -0.100 0.000 0.770 314 P CB 0.562 32.226 31.700 -0.059 0.000 0.836 315 A N 4.407 126.990 122.820 -0.395 0.000 2.451 315 A HA 0.353 4.686 4.320 0.021 0.000 0.266 315 A C -1.927 175.522 177.584 -0.224 0.000 1.119 315 A CA -1.009 50.774 52.037 -0.422 0.000 0.786 315 A CB -0.984 17.234 19.000 -1.303 0.000 1.061 315 A HN 0.418 nan 8.150 nan 0.000 0.503 316 P HA 0.002 nan 4.420 nan 0.000 0.269 316 P C 0.919 178.230 177.300 0.019 0.000 1.211 316 P CA -0.162 62.936 63.100 -0.002 0.000 0.781 316 P CB 0.554 32.275 31.700 0.034 0.000 0.877 317 K N 1.821 122.244 120.400 0.038 0.000 2.218 317 K HA -0.227 4.105 4.320 0.021 0.000 0.205 317 K C 0.754 177.489 176.600 0.225 0.000 1.046 317 K CA 2.199 58.543 56.287 0.096 0.000 0.933 317 K CB -0.321 32.228 32.500 0.081 0.000 0.728 317 K HN 0.556 nan 8.250 nan 0.000 0.454 318 D N -1.643 118.873 120.400 0.192 0.000 2.339 318 D HA -0.087 4.566 4.640 0.021 0.000 0.217 318 D C 0.336 176.814 176.300 0.296 0.000 1.050 318 D CA -0.279 53.872 54.000 0.251 0.000 0.856 318 D CB -0.131 40.735 40.800 0.109 0.000 0.922 318 D HN 0.127 nan 8.370 nan 0.000 0.518 319 H N 1.621 120.778 119.070 0.145 0.000 3.070 319 H HA 0.006 4.574 4.556 0.021 0.000 0.313 319 H C -1.335 174.116 175.328 0.204 0.000 0.997 319 H CA -0.936 55.180 56.048 0.114 0.000 1.438 319 H CB 1.382 31.193 29.762 0.081 0.000 1.455 319 H HN 0.019 nan 8.280 nan 0.000 0.575 320 P HA -0.134 nan 4.420 nan 0.000 0.221 320 P C 1.252 178.850 177.300 0.497 0.000 1.150 320 P CA 0.846 64.132 63.100 0.310 0.000 0.800 320 P CB -0.006 31.781 31.700 0.144 0.000 0.787 321 W N 1.260 122.827 121.300 0.445 0.000 2.465 321 W HA 0.031 4.703 4.660 0.020 0.000 0.268 321 W C 2.371 178.970 176.519 0.134 0.000 1.242 321 W CA 0.477 57.954 57.345 0.221 0.000 1.248 321 W CB -1.265 28.240 29.460 0.074 0.000 1.118 321 W HN 0.041 nan 8.180 nan 0.000 0.587 322 R N -1.235 119.460 120.500 0.324 0.000 2.120 322 R HA -0.156 4.196 4.340 0.021 0.000 0.234 322 R C 1.150 177.218 176.300 -0.385 0.000 1.123 322 R CA 1.592 57.586 56.100 -0.177 0.000 0.975 322 R CB -0.597 29.225 30.300 -0.798 0.000 0.866 322 R HN 0.271 nan 8.270 nan 0.000 0.446 323 Y N -0.168 120.284 120.300 0.254 0.000 2.500 323 Y HA 0.245 4.807 4.550 0.020 0.000 0.246 323 Y C 0.737 176.723 175.900 0.142 0.000 1.146 323 Y CA -0.963 57.238 58.100 0.170 0.000 1.230 323 Y CB 0.219 38.764 38.460 0.141 0.000 1.214 323 Y HN -0.020 nan 8.280 nan 0.000 0.526 324 M N 0.884 120.623 119.600 0.231 0.000 2.240 324 M HA 0.441 4.933 4.480 0.021 0.000 0.333 324 M C -2.725 173.640 176.300 0.109 0.000 1.110 324 M CA -1.781 53.616 55.300 0.161 0.000 1.173 324 M CB 0.253 32.931 32.600 0.130 0.000 1.458 324 M HN -0.229 nan 8.290 nan 0.000 0.458 325 P HA 0.107 nan 4.420 nan 0.000 0.267 325 P C -0.612 176.712 177.300 0.041 0.000 1.200 325 P CA 0.286 63.427 63.100 0.068 0.000 0.772 325 P CB 0.319 32.056 31.700 0.062 0.000 0.855 326 N N -1.508 117.216 118.700 0.040 0.000 2.778 326 N HA -0.191 4.561 4.740 0.021 0.000 0.249 326 N C -0.157 175.357 175.510 0.006 0.000 1.069 326 N CA 1.025 54.085 53.050 0.017 0.000 0.831 326 N CB -1.487 36.999 38.487 -0.000 0.000 1.142 326 N HN 0.644 nan 8.380 nan 0.000 0.573 327 Q N -0.065 119.747 119.800 0.019 0.000 2.332 327 Q HA 0.570 4.922 4.340 0.021 0.000 0.263 327 Q C 0.255 176.261 176.000 0.010 0.000 0.979 327 Q CA 0.443 56.249 55.803 0.006 0.000 0.885 327 Q CB 0.956 29.708 28.738 0.023 0.000 1.218 327 Q HN 0.242 nan 8.270 nan 0.000 0.405 328 A N 4.703 127.507 122.820 -0.028 0.000 3.113 328 A HA 0.366 4.698 4.320 0.021 0.000 0.307 328 A C -0.524 177.038 177.584 -0.037 0.000 1.025 328 A CA -0.758 51.270 52.037 -0.016 0.000 1.012 328 A CB 0.077 19.060 19.000 -0.029 0.000 1.085 328 A HN 0.697 nan 8.150 nan 0.000 0.519 329 M N 1.112 120.711 119.600 -0.002 0.000 2.227 329 M HA 0.409 4.902 4.480 0.021 0.000 0.316 329 M C 0.699 177.085 176.300 0.143 0.000 1.144 329 M CA 0.377 55.686 55.300 0.015 0.000 1.121 329 M CB 0.665 33.272 32.600 0.011 0.000 1.440 329 M HN 0.613 nan 8.290 nan 0.000 0.473 330 T N -1.127 113.558 114.554 0.218 0.000 2.865 330 T HA 0.733 5.095 4.350 0.021 0.000 0.294 330 T C -2.879 172.116 174.700 0.492 0.000 1.119 330 T CA -1.824 60.439 62.100 0.272 0.000 1.007 330 T CB 1.789 70.738 68.868 0.135 0.000 1.225 330 T HN 0.264 nan 8.240 nan 0.000 0.515 331 P HA 0.119 nan 4.420 nan 0.000 0.272 331 P C -0.386 177.137 177.300 0.372 0.000 1.254 331 P CA -0.349 62.915 63.100 0.274 0.000 0.795 331 P CB 0.098 31.844 31.700 0.076 0.000 1.022 332 H N 0.970 120.207 119.070 0.279 0.000 3.092 332 H HA 0.108 4.677 4.556 0.021 0.000 0.263 332 H C 0.277 175.812 175.328 0.346 0.000 1.611 332 H CA 0.284 56.521 56.048 0.315 0.000 1.457 332 H CB -0.244 29.697 29.762 0.298 0.000 1.731 332 H HN 0.351 nan 8.280 nan 0.000 0.532 333 T N -0.917 113.675 114.554 0.065 0.000 3.004 333 T HA -0.059 4.303 4.350 0.021 0.000 0.266 333 T C 1.977 176.623 174.700 -0.090 0.000 0.986 333 T CA 0.265 62.343 62.100 -0.036 0.000 0.902 333 T CB -0.024 68.811 68.868 -0.055 0.000 1.118 333 T HN 0.416 nan 8.240 nan 0.000 0.522 334 S N 1.433 117.091 115.700 -0.071 0.000 2.419 334 S HA 0.091 4.574 4.470 0.021 0.000 0.233 334 S C 2.011 176.589 174.600 -0.036 0.000 1.016 334 S CA 0.940 59.110 58.200 -0.049 0.000 0.974 334 S CB -0.980 62.212 63.200 -0.013 0.000 0.786 334 S HN 0.638 nan 8.310 nan 0.000 0.492 335 G N -0.402 108.399 108.800 0.002 0.000 3.371 335 G HA2 0.299 4.272 3.960 0.021 0.000 0.248 335 G HA3 0.299 4.272 3.960 0.021 0.000 0.248 335 G C 0.524 175.522 174.900 0.163 0.000 1.161 335 G CA 0.366 45.536 45.100 0.116 0.000 0.796 335 G HN 0.499 nan 8.290 nan 0.000 0.539 336 T N 1.035 115.563 114.554 -0.042 0.000 3.380 336 T HA 0.253 4.616 4.350 0.021 0.000 0.289 336 T C 1.132 175.667 174.700 -0.275 0.000 1.012 336 T CA 0.203 62.181 62.100 -0.202 0.000 0.944 336 T CB -0.544 67.901 68.868 -0.705 0.000 1.172 336 T HN 0.324 nan 8.240 nan 0.000 0.502 337 T N 0.044 114.470 114.554 -0.215 0.000 2.795 337 T HA 0.196 4.558 4.350 0.021 0.000 0.314 337 T C 1.786 176.331 174.700 -0.259 0.000 1.069 337 T CA -0.745 61.216 62.100 -0.232 0.000 1.071 337 T CB 0.418 69.179 68.868 -0.178 0.000 0.988 337 T HN 0.016 nan 8.240 nan 0.000 0.543 338 I N 0.960 121.381 120.570 -0.248 0.000 2.286 338 I HA -0.130 4.052 4.170 0.021 0.000 0.248 338 I C 2.163 178.164 176.117 -0.193 0.000 1.115 338 I CA 1.365 62.534 61.300 -0.218 0.000 1.392 338 I CB -1.236 36.658 38.000 -0.175 0.000 1.065 338 I HN 0.722 nan 8.210 nan 0.000 0.418 339 D N 1.014 121.302 120.400 -0.186 0.000 2.144 339 D HA -0.095 4.557 4.640 0.021 0.000 0.200 339 D C 2.249 178.394 176.300 -0.260 0.000 0.978 339 D CA 1.413 55.304 54.000 -0.181 0.000 0.833 339 D CB 0.151 40.864 40.800 -0.145 0.000 0.961 339 D HN 0.298 nan 8.370 nan 0.000 0.470 340 A N 1.224 123.844 122.820 -0.333 0.000 1.877 340 A HA -0.223 4.109 4.320 0.021 0.000 0.216 340 A C 2.166 179.203 177.584 -0.912 0.000 1.186 340 A CA 1.291 52.965 52.037 -0.606 0.000 0.620 340 A CB -0.644 18.043 19.000 -0.521 0.000 0.822 340 A HN 0.178 nan 8.150 nan 0.000 0.443 341 Q N -0.406 119.082 119.800 -0.520 0.000 2.096 341 Q HA -0.158 4.195 4.340 0.021 0.000 0.204 341 Q C 2.097 177.990 176.000 -0.178 0.000 0.982 341 Q CA 1.557 57.212 55.803 -0.247 0.000 0.850 341 Q CB -0.405 28.276 28.738 -0.096 0.000 0.901 341 Q HN 0.695 nan 8.270 nan 0.000 0.422 342 L N 0.044 121.155 121.223 -0.186 0.000 2.083 342 L HA -0.207 4.145 4.340 0.021 0.000 0.209 342 L C 2.514 179.307 176.870 -0.127 0.000 1.083 342 L CA 1.236 56.001 54.840 -0.126 0.000 0.752 342 L CB -0.370 41.620 42.059 -0.115 0.000 0.899 342 L HN 0.173 nan 8.230 nan 0.000 0.433 343 R N -1.244 119.133 120.500 -0.206 0.000 2.092 343 R HA -0.141 4.211 4.340 0.021 0.000 0.231 343 R C 2.346 178.633 176.300 -0.022 0.000 1.119 343 R CA 1.213 57.224 56.100 -0.148 0.000 0.970 343 R CB -0.273 29.910 30.300 -0.195 0.000 0.864 343 R HN 0.260 nan 8.270 nan 0.000 0.440 344 Y N 0.393 120.677 120.300 -0.027 0.000 2.163 344 Y HA -0.078 4.485 4.550 0.021 0.000 0.288 344 Y C 2.498 178.383 175.900 -0.026 0.000 1.136 344 Y CA 0.493 58.586 58.100 -0.012 0.000 1.147 344 Y CB -1.038 37.437 38.460 0.025 0.000 0.987 344 Y HN 0.065 nan 8.280 nan 0.000 0.509 345 A N 0.228 123.125 122.820 0.129 0.000 1.877 345 A HA -0.124 4.208 4.320 0.021 0.000 0.216 345 A C 2.526 180.099 177.584 -0.018 0.000 1.186 345 A CA 2.156 54.219 52.037 0.044 0.000 0.620 345 A CB -1.225 17.777 19.000 0.002 0.000 0.822 345 A HN 0.386 nan 8.150 nan 0.000 0.443 346 A N -0.594 122.200 122.820 -0.044 0.000 1.902 346 A HA 0.145 4.477 4.320 0.021 0.000 0.217 346 A C 2.404 179.928 177.584 -0.100 0.000 1.181 346 A CA 1.888 53.871 52.037 -0.090 0.000 0.623 346 A CB -1.344 17.603 19.000 -0.089 0.000 0.818 346 A HN 0.730 nan 8.150 nan 0.000 0.443 347 G N -1.056 107.708 108.800 -0.060 0.000 2.418 347 G HA2 -0.141 3.831 3.960 0.021 0.000 0.217 347 G HA3 -0.141 3.831 3.960 0.021 0.000 0.217 347 G C 1.562 176.375 174.900 -0.145 0.000 1.158 347 G CA 1.634 46.681 45.100 -0.088 0.000 0.771 347 G HN 0.431 nan 8.290 nan 0.000 0.545 348 T N 0.291 114.788 114.554 -0.094 0.000 2.746 348 T HA -0.074 4.289 4.350 0.021 0.000 0.267 348 T C 2.213 176.831 174.700 -0.136 0.000 1.039 348 T CA 1.514 63.548 62.100 -0.109 0.000 1.142 348 T CB -0.112 68.752 68.868 -0.007 0.000 0.866 348 T HN 0.396 nan 8.240 nan 0.000 0.444 349 K N 0.842 121.158 120.400 -0.140 0.000 2.057 349 K HA -0.178 4.154 4.320 0.021 0.000 0.206 349 K C 2.155 178.593 176.600 -0.269 0.000 1.050 349 K CA 1.690 57.839 56.287 -0.229 0.000 0.935 349 K CB -0.221 32.066 32.500 -0.356 0.000 0.715 349 K HN 0.128 nan 8.250 nan 0.000 0.439 350 D N 0.624 120.881 120.400 -0.239 0.000 2.104 350 D HA -0.191 4.461 4.640 0.021 0.000 0.194 350 D C 1.909 178.078 176.300 -0.219 0.000 0.994 350 D CA 1.624 55.502 54.000 -0.204 0.000 0.830 350 D CB -0.010 40.685 40.800 -0.175 0.000 0.959 350 D HN 0.263 nan 8.370 nan 0.000 0.452 351 M N -0.535 118.847 119.600 -0.365 0.000 2.175 351 M HA -0.081 4.411 4.480 0.021 0.000 0.264 351 M C 2.392 178.478 176.300 -0.357 0.000 1.063 351 M CA 0.726 55.624 55.300 -0.671 0.000 1.119 351 M CB -0.109 31.782 32.600 -1.181 0.000 1.377 351 M HN 0.089 nan 8.290 nan 0.000 0.415 352 L N -0.148 120.922 121.223 -0.254 0.000 2.042 352 L HA -0.242 4.110 4.340 0.021 0.000 0.210 352 L C 2.464 179.160 176.870 -0.291 0.000 1.076 352 L CA 1.518 56.188 54.840 -0.283 0.000 0.749 352 L CB -0.594 41.429 42.059 -0.060 0.000 0.893 352 L HN 0.364 nan 8.230 nan 0.000 0.432 353 E N 0.177 120.438 120.200 0.102 0.000 2.051 353 E HA -0.237 4.126 4.350 0.021 0.000 0.192 353 E C 2.356 179.081 176.600 0.208 0.000 0.991 353 E CA 1.141 57.737 56.400 0.327 0.000 0.799 353 E CB 0.098 29.917 29.700 0.199 0.000 0.748 353 E HN 0.328 nan 8.360 nan 0.000 0.449 354 R N -0.617 119.968 120.500 0.142 0.000 2.091 354 R HA -0.197 4.155 4.340 0.021 0.000 0.238 354 R C 2.449 178.913 176.300 0.273 0.000 1.136 354 R CA 1.642 57.877 56.100 0.225 0.000 0.959 354 R CB -0.602 29.886 30.300 0.313 0.000 0.856 354 R HN 0.353 nan 8.270 nan 0.000 0.437 355 Y N 0.825 121.219 120.300 0.157 0.000 2.128 355 Y HA -0.215 4.347 4.550 0.021 0.000 0.284 355 Y C 1.757 177.691 175.900 0.058 0.000 1.154 355 Y CA 1.463 59.611 58.100 0.080 0.000 1.149 355 Y CB -0.547 37.898 38.460 -0.025 0.000 0.976 355 Y HN -0.050 nan 8.280 nan 0.000 0.505 356 F N 0.488 120.407 119.950 -0.052 0.000 2.234 356 F HA -0.131 4.408 4.527 0.020 0.000 0.299 356 F C 2.063 177.805 175.800 -0.097 0.000 1.087 356 F CA 1.186 59.074 58.000 -0.187 0.000 1.340 356 F CB -0.155 38.853 39.000 0.013 0.000 1.031 356 F HN -0.029 nan 8.300 nan 0.000 0.500 357 K N -0.009 120.495 120.400 0.173 0.000 2.404 357 K HA 0.185 4.518 4.320 0.021 0.000 0.194 357 K C 1.144 177.782 176.600 0.064 0.000 1.023 357 K CA 0.550 56.909 56.287 0.119 0.000 1.094 357 K CB 0.301 32.886 32.500 0.142 0.000 0.841 357 K HN 0.274 nan 8.250 nan 0.000 0.523 358 G N 2.489 111.311 108.800 0.036 0.000 2.198 358 G HA2 -0.270 3.702 3.960 0.021 0.000 0.257 358 G HA3 -0.270 3.702 3.960 0.021 0.000 0.257 358 G C -0.627 174.300 174.900 0.044 0.000 1.042 358 G CA 0.072 45.184 45.100 0.019 0.000 0.791 358 G HN 0.378 nan 8.290 nan 0.000 0.502 359 E N 0.319 120.571 120.200 0.087 0.000 2.191 359 E HA 0.422 4.784 4.350 0.021 0.000 0.274 359 E C -0.565 176.110 176.600 0.125 0.000 0.948 359 E CA -1.059 55.402 56.400 0.102 0.000 0.802 359 E CB 1.108 30.881 29.700 0.122 0.000 1.137 359 E HN 0.187 nan 8.360 nan 0.000 0.397 360 D N 1.550 122.015 120.400 0.108 0.000 2.399 360 D HA 0.056 4.708 4.640 0.021 0.000 0.241 360 D C -0.229 176.239 176.300 0.279 0.000 1.133 360 D CA 0.295 54.383 54.000 0.147 0.000 0.890 360 D CB 0.353 41.245 40.800 0.154 0.000 1.201 360 D HN 0.139 nan 8.370 nan 0.000 0.432 361 F N 1.022 121.037 119.950 0.108 0.000 2.399 361 F HA 0.263 4.803 4.527 0.021 0.000 0.313 361 F C -1.389 174.368 175.800 -0.071 0.000 1.202 361 F CA -2.707 55.198 58.000 -0.157 0.000 1.192 361 F CB -1.183 37.432 39.000 -0.641 0.000 1.256 361 F HN 0.064 nan 8.300 nan 0.000 0.558 362 P HA 0.005 nan 4.420 nan 0.000 0.261 362 P C 0.676 178.044 177.300 0.113 0.000 1.173 362 P CA 0.560 63.706 63.100 0.077 0.000 0.760 362 P CB 0.208 31.916 31.700 0.014 0.000 0.783 363 T N 1.640 116.302 114.554 0.181 0.000 2.759 363 T HA -0.181 4.181 4.350 0.021 0.000 0.269 363 T C 1.413 176.247 174.700 0.223 0.000 1.042 363 T CA 1.471 63.735 62.100 0.274 0.000 1.140 363 T CB -0.383 68.591 68.868 0.176 0.000 0.864 363 T HN 0.601 nan 8.240 nan 0.000 0.455 364 E N 1.555 121.831 120.200 0.126 0.000 2.409 364 E HA -0.103 4.260 4.350 0.021 0.000 0.198 364 E C 1.212 177.862 176.600 0.083 0.000 1.024 364 E CA 0.784 57.246 56.400 0.104 0.000 0.861 364 E CB -0.406 29.337 29.700 0.072 0.000 0.788 364 E HN 0.384 nan 8.360 nan 0.000 0.521 365 N N 0.064 118.781 118.700 0.029 0.000 2.415 365 N HA 0.005 4.757 4.740 0.021 0.000 0.176 365 N C -0.344 175.149 175.510 -0.027 0.000 1.042 365 N CA 0.270 53.292 53.050 -0.046 0.000 0.902 365 N CB -0.166 38.226 38.487 -0.158 0.000 0.986 365 N HN 0.226 nan 8.380 nan 0.000 0.447 366 Y N 0.179 120.537 120.300 0.097 0.000 2.377 366 Y HA 0.146 4.708 4.550 0.021 0.000 0.330 366 Y C 1.497 177.370 175.900 -0.044 0.000 1.108 366 Y CA -0.164 57.966 58.100 0.051 0.000 1.308 366 Y CB 0.872 39.351 38.460 0.032 0.000 1.216 366 Y HN -0.097 nan 8.280 nan 0.000 0.518 367 I N 1.650 122.227 120.570 0.012 0.000 2.947 367 I HA 0.040 4.222 4.170 0.021 0.000 0.263 367 I C -0.381 175.609 176.117 -0.211 0.000 1.130 367 I CA 0.407 61.507 61.300 -0.335 0.000 1.448 367 I CB 0.373 38.036 38.000 -0.563 0.000 1.222 367 I HN 0.223 nan 8.210 nan 0.000 0.453 368 V N 1.482 121.352 119.914 -0.072 0.000 2.588 368 V HA 0.348 4.480 4.120 0.021 0.000 0.304 368 V C -0.511 175.584 176.094 0.000 0.000 1.042 368 V CA -0.833 61.439 62.300 -0.048 0.000 0.877 368 V CB 1.967 33.754 31.823 -0.061 0.000 0.996 368 V HN 0.115 nan 8.190 nan 0.000 0.425 369 K N 3.011 123.335 120.400 -0.127 0.000 2.483 369 K HA 0.340 4.672 4.320 0.021 0.000 0.256 369 K C -0.592 175.885 176.600 -0.205 0.000 0.961 369 K CA -0.434 55.672 56.287 -0.303 0.000 0.873 369 K CB 0.760 32.802 32.500 -0.763 0.000 1.107 369 K HN 0.770 nan 8.250 nan 0.000 0.432 370 D N 3.835 124.156 120.400 -0.132 0.000 2.686 370 D HA -0.205 4.447 4.640 0.021 0.000 0.235 370 D C 0.675 176.936 176.300 -0.066 0.000 1.160 370 D CA 1.865 55.815 54.000 -0.084 0.000 0.645 370 D CB -0.972 39.767 40.800 -0.101 0.000 1.039 370 D HN 1.119 nan 8.370 nan 0.000 0.423 371 G N -0.587 108.181 108.800 -0.053 0.000 2.179 371 G HA2 -0.314 3.659 3.960 0.021 0.000 0.260 371 G HA3 -0.314 3.659 3.960 0.021 0.000 0.260 371 G C -0.039 174.835 174.900 -0.044 0.000 0.977 371 G CA 0.263 45.339 45.100 -0.040 0.000 0.641 371 G HN 0.381 nan 8.290 nan 0.000 0.533 372 E N 0.403 120.563 120.200 -0.065 0.000 2.109 372 E HA 0.440 4.802 4.350 0.021 0.000 0.278 372 E C 0.318 176.887 176.600 -0.051 0.000 0.954 372 E CA -0.613 55.752 56.400 -0.057 0.000 0.779 372 E CB 1.534 31.189 29.700 -0.077 0.000 1.093 372 E HN 0.371 nan 8.360 nan 0.000 0.401 373 L N 2.283 123.493 121.223 -0.022 0.000 2.367 373 L HA 0.209 4.561 4.340 0.021 0.000 0.275 373 L C 0.430 177.319 176.870 0.032 0.000 1.129 373 L CA -0.297 54.541 54.840 -0.003 0.000 0.839 373 L CB 0.760 42.836 42.059 0.029 0.000 1.133 373 L HN 0.533 nan 8.230 nan 0.000 0.453 374 A N 7.554 130.408 122.820 0.056 0.000 2.520 374 A HA 0.175 4.507 4.320 0.021 0.000 0.235 374 A C -1.380 176.304 177.584 0.167 0.000 1.065 374 A CA -0.868 51.242 52.037 0.121 0.000 0.764 374 A CB -0.175 18.939 19.000 0.189 0.000 1.002 374 A HN 0.703 nan 8.150 nan 0.000 0.502 375 P HA -0.175 nan 4.420 nan 0.000 0.218 375 P C 0.752 178.097 177.300 0.075 0.000 1.149 375 P CA 1.308 64.454 63.100 0.078 0.000 0.817 375 P CB 0.135 31.863 31.700 0.047 0.000 0.785 376 Q N -1.377 118.471 119.800 0.081 0.000 2.364 376 Q HA -0.114 4.239 4.340 0.021 0.000 0.209 376 Q C 1.303 177.195 176.000 -0.180 0.000 0.977 376 Q CA 1.257 57.027 55.803 -0.055 0.000 0.885 376 Q CB -0.771 27.888 28.738 -0.131 0.000 0.941 376 Q HN 0.443 nan 8.270 nan 0.000 0.464 377 Y N -0.578 119.731 120.300 0.015 0.000 2.458 377 Y HA 0.225 4.787 4.550 0.020 0.000 0.256 377 Y C 0.567 176.471 175.900 0.007 0.000 1.159 377 Y CA -0.397 57.710 58.100 0.011 0.000 1.261 377 Y CB 0.483 38.950 38.460 0.011 0.000 1.119 377 Y HN -0.088 nan 8.280 nan 0.000 0.524 378 R N 0.000 120.577 120.500 0.128 0.000 2.786 378 R HA 0.000 4.352 4.340 0.021 0.000 0.208 378 R CA 0.000 56.145 56.100 0.075 0.000 0.921 378 R CB 0.000 30.333 30.300 0.055 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535