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 2alz_1_A DATA FIRST_RESID 25 DATA SEQUENCE ASSRVIVHVD LDCFYAQVEM ISNPELKDKP LGVQQKYLVV TCNYEARKLG DATA SEQUENCE VKKLMNVRDA KEKCPQLVLV NGEDLTRYRE MSYKVTELLE EFSPVVERLG DATA SEQUENCE FDENFVDLTE MVEKRLQQLQ SDELSAVTVS GHVYNNQSIN LLDVLHIRLL DATA SEQUENCE VGSQIAAEMR EAMYNQLGLT GCAGVASNKL LAKLVSGVFK PNQQTVLLPE DATA SEQUENCE SCQHLIHSLN HIKEIPGIGY KTAKCLEALG INSVRDLQTF SPKILEKELG DATA SEQUENCE ISVAQRIQKL SFGEDNSPVI LSGPPQSFSE EDSFKKCSSE VEAKNKIEEL DATA SEQUENCE LASLLNRVCQ DGRKPHTVRL IIRRYSSEKH YGRESRQCPI PSHVIQXXXX DATA SEQUENCE XXXXVMTPMV DILMKLFRNM XXXXXXXXXT LLSVCFCNLK 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.587 177.584 0.004 0.000 1.274 25 A CA 0.000 52.040 52.037 0.006 0.000 0.836 25 A CB 0.000 19.003 19.000 0.004 0.000 0.831 26 S N -0.733 114.971 115.700 0.006 0.000 3.214 26 S HA 0.400 4.876 4.470 0.009 0.000 0.182 26 S C 0.936 175.540 174.600 0.008 0.000 0.728 26 S CA 0.845 59.048 58.200 0.005 0.000 0.814 26 S CB 0.219 63.422 63.200 0.004 0.000 0.859 26 S HN 0.700 nan 8.310 nan 0.000 0.647 27 S N 2.008 117.715 115.700 0.012 0.000 2.516 27 S HA 0.402 4.877 4.470 0.009 0.000 0.282 27 S C -0.317 174.295 174.600 0.020 0.000 1.286 27 S CA -0.152 58.058 58.200 0.017 0.000 1.066 27 S CB -0.078 63.137 63.200 0.024 0.000 0.884 27 S HN 0.349 nan 8.310 nan 0.000 0.491 28 R N 2.245 122.757 120.500 0.020 0.000 2.828 28 R HA 0.676 5.022 4.340 0.009 0.000 0.264 28 R C -1.265 175.053 176.300 0.030 0.000 1.022 28 R CA -0.942 55.172 56.100 0.023 0.000 1.021 28 R CB 1.384 31.695 30.300 0.017 0.000 1.163 28 R HN 0.356 nan 8.270 nan 0.000 0.494 29 V N 3.639 123.573 119.914 0.034 0.000 2.349 29 V HA 0.367 4.493 4.120 0.009 0.000 0.284 29 V C -0.526 175.597 176.094 0.047 0.000 1.014 29 V CA -0.638 61.686 62.300 0.039 0.000 0.826 29 V CB 1.213 33.059 31.823 0.038 0.000 1.009 29 V HN 0.518 nan 8.190 nan 0.000 0.431 30 I N 4.896 125.501 120.570 0.059 0.000 2.530 30 I HA 0.536 4.711 4.170 0.009 0.000 0.297 30 I C -0.168 176.012 176.117 0.104 0.000 1.011 30 I CA -0.783 60.572 61.300 0.090 0.000 1.107 30 I CB 2.004 40.068 38.000 0.107 0.000 1.285 30 I HN 0.345 nan 8.210 nan 0.000 0.436 31 V N 6.034 126.014 119.914 0.108 0.000 2.581 31 V HA 0.445 4.570 4.120 0.009 0.000 0.303 31 V C -0.734 175.427 176.094 0.112 0.000 1.041 31 V CA -0.408 61.940 62.300 0.079 0.000 0.907 31 V CB 1.931 33.749 31.823 -0.008 0.000 0.994 31 V HN 0.806 nan 8.190 nan 0.000 0.442 32 H N 5.452 124.480 119.070 -0.070 0.000 2.511 32 H HA 0.605 5.166 4.556 0.008 0.000 0.328 32 H C -1.598 173.577 175.328 -0.256 0.000 1.044 32 H CA -0.564 55.307 56.048 -0.296 0.000 1.212 32 H CB 1.910 31.487 29.762 -0.308 0.000 1.428 32 H HN 0.506 nan 8.280 nan 0.000 0.483 33 V N 5.779 125.215 119.914 -0.797 0.000 2.398 33 V HA 0.147 4.272 4.120 0.009 0.000 0.286 33 V C -0.103 175.584 176.094 -0.678 0.000 1.026 33 V CA -0.560 61.404 62.300 -0.559 0.000 0.868 33 V CB 1.502 33.119 31.823 -0.342 0.000 0.982 33 V HN 0.749 nan 8.190 nan 0.000 0.443 34 D N 4.573 124.693 120.400 -0.467 0.000 2.476 34 D HA 0.347 4.993 4.640 0.009 0.000 0.251 34 D C -0.869 175.324 176.300 -0.178 0.000 1.291 34 D CA -0.463 53.327 54.000 -0.350 0.000 0.939 34 D CB 1.733 42.400 40.800 -0.222 0.000 1.221 34 D HN 0.181 nan 8.370 nan 0.000 0.567 35 L N 2.991 124.111 121.223 -0.172 0.000 2.439 35 L HA 0.193 4.539 4.340 0.009 0.000 0.269 35 L C 0.638 177.535 176.870 0.045 0.000 1.179 35 L CA 0.077 54.883 54.840 -0.057 0.000 0.828 35 L CB 0.448 42.459 42.059 -0.080 0.000 1.106 35 L HN 0.325 nan 8.230 nan 0.000 0.467 36 D N 1.299 121.764 120.400 0.107 0.000 2.425 36 D HA 0.014 4.659 4.640 0.009 0.000 0.247 36 D C 0.861 177.301 176.300 0.233 0.000 1.147 36 D CA 0.063 54.182 54.000 0.198 0.000 0.879 36 D CB 0.314 41.228 40.800 0.191 0.000 1.179 36 D HN 0.861 nan 8.370 nan 0.000 0.456 37 C N 2.335 121.755 119.300 0.200 0.000 2.784 37 C HA -0.240 4.226 4.460 0.009 0.000 0.202 37 C C 1.766 176.822 174.990 0.111 0.000 1.460 37 C CA -0.893 58.173 59.018 0.081 0.000 2.223 37 C CB -2.871 24.882 27.740 0.022 0.000 1.466 37 C HN 0.639 nan 8.230 nan 0.000 0.380 38 F N 1.782 121.708 119.950 -0.040 0.000 2.043 38 F HA -0.142 4.390 4.527 0.008 0.000 0.297 38 F C 2.187 178.020 175.800 0.055 0.000 1.118 38 F CA 2.460 60.464 58.000 0.007 0.000 1.202 38 F CB -0.723 38.272 39.000 -0.008 0.000 0.965 38 F HN 0.502 nan 8.300 nan 0.000 0.482 39 Y N 0.218 120.237 120.300 -0.468 0.000 2.181 39 Y HA -0.086 4.470 4.550 0.010 0.000 0.288 39 Y C 2.682 178.333 175.900 -0.415 0.000 1.146 39 Y CA 0.791 58.373 58.100 -0.862 0.000 1.164 39 Y CB -1.771 36.163 38.460 -0.877 0.000 0.982 39 Y HN 0.181 nan 8.280 nan 0.000 0.515 40 A N -0.287 122.505 122.820 -0.047 0.000 1.929 40 A HA -0.193 4.133 4.320 0.009 0.000 0.216 40 A C 2.228 179.819 177.584 0.010 0.000 1.176 40 A CA 1.285 53.319 52.037 -0.005 0.000 0.628 40 A CB -0.712 18.287 19.000 -0.001 0.000 0.816 40 A HN 0.466 nan 8.150 nan 0.000 0.444 41 Q N -0.445 119.369 119.800 0.023 0.000 2.112 41 Q HA -0.173 4.173 4.340 0.009 0.000 0.206 41 Q C 2.129 178.137 176.000 0.014 0.000 0.987 41 Q CA 2.004 57.839 55.803 0.055 0.000 0.858 41 Q CB -0.302 28.513 28.738 0.129 0.000 0.905 41 Q HN 0.527 nan 8.270 nan 0.000 0.420 42 V N 0.882 120.753 119.914 -0.073 0.000 2.379 42 V HA -0.188 3.937 4.120 0.009 0.000 0.245 42 V C 2.076 178.190 176.094 0.033 0.000 1.044 42 V CA 1.451 63.730 62.300 -0.034 0.000 1.036 42 V CB -0.418 31.365 31.823 -0.066 0.000 0.664 42 V HN 0.285 nan 8.190 nan 0.000 0.453 43 E N -0.044 120.190 120.200 0.057 0.000 2.077 43 E HA -0.208 4.148 4.350 0.009 0.000 0.193 43 E C 2.158 178.779 176.600 0.035 0.000 0.989 43 E CA 1.438 57.872 56.400 0.056 0.000 0.800 43 E CB -0.369 29.369 29.700 0.063 0.000 0.746 43 E HN 0.546 nan 8.360 nan 0.000 0.452 44 M N -0.054 119.568 119.600 0.036 0.000 2.279 44 M HA -0.090 4.396 4.480 0.009 0.000 0.264 44 M C 2.228 178.551 176.300 0.038 0.000 1.062 44 M CA 1.016 56.340 55.300 0.039 0.000 1.099 44 M CB -0.183 32.447 32.600 0.051 0.000 1.394 44 M HN 0.039 nan 8.290 nan 0.000 0.426 45 I N -1.041 119.551 120.570 0.037 0.000 2.500 45 I HA -0.181 3.995 4.170 0.009 0.000 0.252 45 I C 2.275 178.403 176.117 0.018 0.000 1.142 45 I CA 0.801 62.120 61.300 0.032 0.000 1.451 45 I CB -0.137 37.883 38.000 0.033 0.000 1.093 45 I HN 0.158 nan 8.210 nan 0.000 0.430 46 S N 0.136 115.845 115.700 0.014 0.000 2.395 46 S HA -0.019 4.456 4.470 0.009 0.000 0.225 46 S C 1.094 175.697 174.600 0.004 0.000 1.027 46 S CA 0.793 58.995 58.200 0.003 0.000 0.965 46 S CB -0.097 63.100 63.200 -0.005 0.000 0.812 46 S HN 0.327 nan 8.310 nan 0.000 0.482 47 N N 0.760 119.466 118.700 0.010 0.000 2.746 47 N HA 0.288 5.033 4.740 0.009 0.000 0.250 47 N C -2.643 172.877 175.510 0.016 0.000 1.146 47 N CA -1.977 51.079 53.050 0.010 0.000 0.828 47 N CB 1.390 39.882 38.487 0.008 0.000 1.158 47 N HN -0.080 nan 8.380 nan 0.000 0.519 48 P HA -0.129 nan 4.420 nan 0.000 0.216 48 P C 0.592 177.905 177.300 0.022 0.000 1.150 48 P CA 1.261 64.375 63.100 0.022 0.000 0.843 48 P CB 0.408 32.120 31.700 0.020 0.000 0.787 49 E N -0.933 119.277 120.200 0.017 0.000 2.393 49 E HA -0.143 4.213 4.350 0.009 0.000 0.201 49 E C 1.427 178.037 176.600 0.017 0.000 1.025 49 E CA 0.554 56.963 56.400 0.015 0.000 0.856 49 E CB -0.618 29.088 29.700 0.011 0.000 0.771 49 E HN 0.325 nan 8.360 nan 0.000 0.526 50 L N 0.465 121.700 121.223 0.020 0.000 2.558 50 L HA 0.037 4.382 4.340 0.009 0.000 0.225 50 L C 0.857 177.743 176.870 0.028 0.000 1.128 50 L CA 0.078 54.931 54.840 0.022 0.000 0.868 50 L CB -0.052 42.020 42.059 0.022 0.000 1.006 50 L HN -0.061 nan 8.230 nan 0.000 0.454 51 K N 1.174 121.593 120.400 0.031 0.000 2.344 51 K HA -0.084 4.241 4.320 0.009 0.000 0.260 51 K C 0.724 177.344 176.600 0.034 0.000 0.988 51 K CA 0.725 57.035 56.287 0.038 0.000 0.909 51 K CB 0.161 32.685 32.500 0.040 0.000 0.968 51 K HN 0.274 nan 8.250 nan 0.000 0.505 52 D N -1.184 119.239 120.400 0.038 0.000 3.041 52 D HA -0.257 4.389 4.640 0.009 0.000 0.214 52 D C -0.720 175.597 176.300 0.030 0.000 1.153 52 D CA 1.616 55.636 54.000 0.035 0.000 0.972 52 D CB -0.752 40.066 40.800 0.029 0.000 1.126 52 D HN 0.477 nan 8.370 nan 0.000 0.400 53 K N 1.577 121.993 120.400 0.027 0.000 2.130 53 K HA 0.449 4.774 4.320 0.009 0.000 0.268 53 K C -2.436 174.177 176.600 0.021 0.000 0.983 53 K CA -1.812 54.488 56.287 0.021 0.000 0.893 53 K CB 1.594 34.105 32.500 0.018 0.000 1.066 53 K HN -0.017 nan 8.250 nan 0.000 0.450 54 P HA 0.024 nan 4.420 nan 0.000 0.271 54 P C -1.093 176.210 177.300 0.005 0.000 1.226 54 P CA -0.330 62.776 63.100 0.009 0.000 0.765 54 P CB 0.580 32.283 31.700 0.005 0.000 0.835 55 L N 3.967 125.191 121.223 0.001 0.000 2.365 55 L HA 0.817 5.163 4.340 0.009 0.000 0.273 55 L C -0.248 176.615 176.870 -0.011 0.000 1.000 55 L CA -0.333 54.508 54.840 0.001 0.000 0.819 55 L CB 1.891 43.957 42.059 0.011 0.000 1.284 55 L HN 0.495 nan 8.230 nan 0.000 0.418 56 G N 3.746 112.542 108.800 -0.006 0.000 2.542 56 G HA2 0.606 4.572 3.960 0.009 0.000 0.311 56 G HA3 0.606 4.572 3.960 0.009 0.000 0.311 56 G C -1.704 173.200 174.900 0.007 0.000 1.298 56 G CA -0.545 44.548 45.100 -0.011 0.000 0.973 56 G HN 0.483 nan 8.290 nan 0.000 0.487 57 V N 1.798 121.721 119.914 0.016 0.000 2.370 57 V HA 0.404 4.530 4.120 0.009 0.000 0.279 57 V C 0.223 176.346 176.094 0.049 0.000 1.029 57 V CA -0.555 61.776 62.300 0.050 0.000 0.870 57 V CB 1.142 33.021 31.823 0.092 0.000 0.984 57 V HN 0.803 nan 8.190 nan 0.000 0.451 58 Q N 3.436 123.261 119.800 0.041 0.000 2.257 58 Q HA 0.594 4.940 4.340 0.009 0.000 0.262 58 Q C -1.129 174.890 176.000 0.031 0.000 0.997 58 Q CA -0.656 55.160 55.803 0.021 0.000 0.873 58 Q CB 1.844 30.577 28.738 -0.009 0.000 1.312 58 Q HN 0.737 nan 8.270 nan 0.000 0.450 59 Q N 3.004 122.815 119.800 0.019 0.000 2.350 59 Q HA 0.243 4.589 4.340 0.009 0.000 0.255 59 Q C -0.793 175.198 176.000 -0.015 0.000 0.951 59 Q CA -0.723 55.089 55.803 0.015 0.000 0.751 59 Q CB 1.586 30.356 28.738 0.053 0.000 1.296 59 Q HN 0.619 nan 8.270 nan 0.000 0.453 60 K N -0.270 120.088 120.400 -0.071 0.000 1.791 60 K HA -0.277 4.049 4.320 0.009 0.000 0.140 60 K C 0.214 176.685 176.600 -0.215 0.000 1.312 60 K CA 1.830 58.030 56.287 -0.145 0.000 0.382 60 K CB -1.270 31.235 32.500 0.009 0.000 0.635 60 K HN 0.756 nan 8.250 nan 0.000 0.838 61 Y N 0.966 121.264 120.300 -0.003 0.000 2.583 61 Y HA 0.448 5.003 4.550 0.009 0.000 0.294 61 Y C 0.766 176.660 175.900 -0.010 0.000 1.170 61 Y CA -0.129 57.968 58.100 -0.004 0.000 1.265 61 Y CB 0.376 38.833 38.460 -0.005 0.000 1.119 61 Y HN 0.125 nan 8.280 nan 0.000 0.522 62 L N 0.675 121.952 121.223 0.090 0.000 2.341 62 L HA 0.495 4.841 4.340 0.009 0.000 0.278 62 L C -0.740 176.145 176.870 0.025 0.000 1.005 62 L CA -1.107 53.765 54.840 0.054 0.000 0.818 62 L CB 1.825 43.905 42.059 0.035 0.000 1.259 62 L HN -0.216 nan 8.230 nan 0.000 0.418 63 V N 5.911 125.831 119.914 0.011 0.000 2.352 63 V HA 0.004 4.130 4.120 0.009 0.000 0.253 63 V C 1.050 177.129 176.094 -0.025 0.000 1.083 63 V CA 0.062 62.359 62.300 -0.005 0.000 0.993 63 V CB 0.991 32.806 31.823 -0.013 0.000 1.111 63 V HN 0.715 nan 8.190 nan 0.000 0.490 64 V N 3.977 123.880 119.914 -0.019 0.000 2.453 64 V HA -0.016 4.110 4.120 0.009 0.000 0.247 64 V C 1.046 177.075 176.094 -0.108 0.000 1.048 64 V CA 2.430 64.697 62.300 -0.056 0.000 1.049 64 V CB 0.703 32.513 31.823 -0.022 0.000 0.672 64 V HN 0.924 nan 8.190 nan 0.000 0.457 65 T N -1.527 112.969 114.554 -0.096 0.000 2.802 65 T HA 0.543 4.899 4.350 0.009 0.000 0.311 65 T C -1.382 173.262 174.700 -0.093 0.000 1.405 65 T CA -0.074 61.950 62.100 -0.126 0.000 1.016 65 T CB 1.188 69.941 68.868 -0.191 0.000 1.352 65 T HN 0.607 nan 8.240 nan 0.000 0.498 66 C N 2.651 121.879 119.300 -0.121 0.000 3.090 66 C HA 0.903 5.368 4.460 0.009 0.000 0.305 66 C C 0.010 174.912 174.990 -0.146 0.000 1.292 66 C CA -1.293 57.663 59.018 -0.103 0.000 1.482 66 C CB 0.541 28.223 27.740 -0.097 0.000 1.897 66 C HN 1.052 nan 8.230 nan 0.000 0.469 67 N N -0.102 118.546 118.700 -0.087 0.000 2.347 67 N HA 0.182 4.928 4.740 0.009 0.000 0.253 67 N C 0.147 175.581 175.510 -0.128 0.000 1.274 67 N CA -0.332 52.686 53.050 -0.054 0.000 0.941 67 N CB 0.124 38.633 38.487 0.037 0.000 1.200 67 N HN 0.765 nan 8.380 nan 0.000 0.514 68 Y N -1.276 119.031 120.300 0.010 0.000 2.352 68 Y HA -0.081 4.477 4.550 0.014 0.000 0.292 68 Y C 2.042 177.947 175.900 0.008 0.000 1.136 68 Y CA 1.081 59.186 58.100 0.008 0.000 1.227 68 Y CB -0.049 38.418 38.460 0.012 0.000 0.991 68 Y HN 0.550 nan 8.280 nan 0.000 0.545 69 E N 0.255 120.518 120.200 0.105 0.000 2.085 69 E HA -0.199 4.156 4.350 0.009 0.000 0.194 69 E C 2.352 178.966 176.600 0.023 0.000 0.994 69 E CA 1.208 57.645 56.400 0.063 0.000 0.801 69 E CB -0.507 29.222 29.700 0.049 0.000 0.743 69 E HN 0.388 nan 8.360 nan 0.000 0.453 70 A N 0.717 123.532 122.820 -0.009 0.000 1.908 70 A HA -0.202 4.124 4.320 0.009 0.000 0.218 70 A C 2.065 179.622 177.584 -0.047 0.000 1.181 70 A CA 1.685 53.703 52.037 -0.031 0.000 0.627 70 A CB -0.444 18.527 19.000 -0.049 0.000 0.818 70 A HN 0.167 nan 8.150 nan 0.000 0.445 71 R N -0.460 119.990 120.500 -0.082 0.000 2.285 71 R HA -0.024 4.322 4.340 0.009 0.000 0.213 71 R C 1.816 178.100 176.300 -0.027 0.000 1.068 71 R CA 1.101 57.148 56.100 -0.089 0.000 1.004 71 R CB -0.167 30.025 30.300 -0.180 0.000 0.873 71 R HN 0.506 nan 8.270 nan 0.000 0.467 72 K N 0.328 120.729 120.400 0.002 0.000 2.155 72 K HA -0.043 4.282 4.320 0.009 0.000 0.203 72 K C 1.165 177.770 176.600 0.009 0.000 1.052 72 K CA 0.818 57.118 56.287 0.021 0.000 0.948 72 K CB 0.142 32.665 32.500 0.037 0.000 0.728 72 K HN 0.017 nan 8.250 nan 0.000 0.448 73 L N -0.387 120.837 121.223 0.000 0.000 2.627 73 L HA 0.141 4.486 4.340 0.009 0.000 0.232 73 L C 1.129 177.994 176.870 -0.008 0.000 1.150 73 L CA 0.685 55.524 54.840 -0.002 0.000 0.917 73 L CB 0.374 42.432 42.059 -0.002 0.000 1.104 73 L HN 0.404 nan 8.230 nan 0.000 0.445 74 G N -1.572 107.220 108.800 -0.014 0.000 2.213 74 G HA2 -0.247 3.719 3.960 0.009 0.000 0.236 74 G HA3 -0.247 3.719 3.960 0.009 0.000 0.236 74 G C 0.346 175.228 174.900 -0.029 0.000 0.991 74 G CA -0.043 45.046 45.100 -0.018 0.000 0.629 74 G HN 0.059 nan 8.290 nan 0.000 0.517 75 V N 2.786 122.678 119.914 -0.036 0.000 2.529 75 V HA 0.410 4.535 4.120 0.009 0.000 0.292 75 V C 0.599 176.657 176.094 -0.061 0.000 1.028 75 V CA 0.143 62.416 62.300 -0.044 0.000 1.074 75 V CB 1.253 33.048 31.823 -0.046 0.000 0.958 75 V HN 0.271 nan 8.190 nan 0.000 0.481 76 K N 3.721 124.087 120.400 -0.057 0.000 2.258 76 K HA 0.533 4.859 4.320 0.009 0.000 0.236 76 K C -0.242 176.313 176.600 -0.075 0.000 1.008 76 K CA -0.998 55.247 56.287 -0.069 0.000 0.869 76 K CB 1.626 34.092 32.500 -0.055 0.000 1.171 76 K HN 0.504 nan 8.250 nan 0.000 0.447 77 K N 1.330 121.678 120.400 -0.087 0.000 2.326 77 K HA 0.167 4.493 4.320 0.009 0.000 0.275 77 K C 0.188 176.742 176.600 -0.077 0.000 1.018 77 K CA -0.120 56.111 56.287 -0.093 0.000 0.962 77 K CB 0.182 32.617 32.500 -0.107 0.000 0.953 77 K HN 0.481 nan 8.250 nan 0.000 0.475 78 L N 0.573 121.752 121.223 -0.073 0.000 3.634 78 L HA -0.248 4.098 4.340 0.009 0.000 0.423 78 L C -0.022 176.821 176.870 -0.045 0.000 1.253 78 L CA 0.165 54.970 54.840 -0.059 0.000 0.885 78 L CB -1.696 40.322 42.059 -0.069 0.000 1.789 78 L HN 0.746 nan 8.230 nan 0.000 0.904 79 M N 0.732 120.310 119.600 -0.037 0.000 2.359 79 M HA 0.401 4.887 4.480 0.009 0.000 0.322 79 M C 0.724 177.020 176.300 -0.007 0.000 1.166 79 M CA -0.190 55.094 55.300 -0.026 0.000 1.067 79 M CB 0.814 33.398 32.600 -0.027 0.000 1.523 79 M HN 0.195 nan 8.290 nan 0.000 0.467 80 N N 1.154 119.856 118.700 0.003 0.000 2.483 80 N HA 0.072 4.817 4.740 0.009 0.000 0.269 80 N C 0.643 176.177 175.510 0.039 0.000 1.209 80 N CA -0.363 52.706 53.050 0.032 0.000 0.969 80 N CB 1.026 39.529 38.487 0.027 0.000 1.173 80 N HN 0.464 nan 8.380 nan 0.000 0.475 81 V N 1.739 121.696 119.914 0.072 0.000 2.380 81 V HA -0.271 3.855 4.120 0.009 0.000 0.251 81 V C 2.517 178.638 176.094 0.045 0.000 1.063 81 V CA 1.857 64.191 62.300 0.057 0.000 1.055 81 V CB -0.454 31.413 31.823 0.074 0.000 0.657 81 V HN 0.628 nan 8.190 nan 0.000 0.455 82 R N -0.255 120.277 120.500 0.053 0.000 2.070 82 R HA -0.169 4.176 4.340 0.009 0.000 0.232 82 R C 2.048 178.357 176.300 0.016 0.000 1.138 82 R CA 2.069 58.189 56.100 0.033 0.000 0.936 82 R CB -0.495 29.822 30.300 0.028 0.000 0.839 82 R HN 0.509 nan 8.270 nan 0.000 0.429 83 D N 0.211 120.617 120.400 0.009 0.000 2.218 83 D HA -0.123 4.522 4.640 0.009 0.000 0.204 83 D C 1.618 177.917 176.300 -0.002 0.000 0.976 83 D CA 1.327 55.327 54.000 -0.000 0.000 0.853 83 D CB -0.167 40.629 40.800 -0.007 0.000 0.939 83 D HN 0.310 nan 8.370 nan 0.000 0.481 84 A N 0.507 123.327 122.820 0.000 0.000 1.873 84 A HA -0.150 4.176 4.320 0.009 0.000 0.215 84 A C 2.073 179.656 177.584 -0.002 0.000 1.186 84 A CA 1.304 53.338 52.037 -0.005 0.000 0.616 84 A CB -0.302 18.696 19.000 -0.003 0.000 0.823 84 A HN 0.082 nan 8.150 nan 0.000 0.442 85 K N -0.291 120.112 120.400 0.005 0.000 2.155 85 K HA -0.117 4.208 4.320 0.009 0.000 0.203 85 K C 1.896 178.499 176.600 0.005 0.000 1.052 85 K CA 1.395 57.686 56.287 0.006 0.000 0.948 85 K CB -0.016 32.491 32.500 0.012 0.000 0.728 85 K HN 0.800 nan 8.250 nan 0.000 0.448 86 E N -0.276 119.927 120.200 0.004 0.000 2.478 86 E HA -0.103 4.252 4.350 0.009 0.000 0.194 86 E C 1.510 178.110 176.600 -0.000 0.000 1.045 86 E CA 0.698 57.099 56.400 0.003 0.000 0.868 86 E CB 0.326 30.027 29.700 0.003 0.000 0.885 86 E HN -0.071 nan 8.360 nan 0.000 0.505 87 K N 0.109 120.508 120.400 -0.002 0.000 2.352 87 K HA 0.152 4.478 4.320 0.009 0.000 0.194 87 K C -0.567 176.030 176.600 -0.004 0.000 1.038 87 K CA 0.398 56.683 56.287 -0.005 0.000 1.023 87 K CB 0.884 33.379 32.500 -0.009 0.000 0.840 87 K HN 0.235 nan 8.250 nan 0.000 0.519 88 C N 0.759 120.058 119.300 -0.003 0.000 3.277 88 C HA 0.445 4.910 4.460 0.009 0.000 0.352 88 C C -2.520 172.470 174.990 0.000 0.000 0.998 88 C CA -1.539 57.478 59.018 -0.002 0.000 1.303 88 C CB 0.581 28.317 27.740 -0.005 0.000 1.698 88 C HN 0.174 nan 8.230 nan 0.000 0.574 89 P HA -0.073 nan 4.420 nan 0.000 0.234 89 P C 1.294 178.596 177.300 0.004 0.000 1.167 89 P CA 1.143 64.245 63.100 0.004 0.000 0.763 89 P CB 0.025 31.728 31.700 0.004 0.000 0.835 90 Q N -0.909 118.893 119.800 0.003 0.000 2.246 90 Q HA 0.103 4.449 4.340 0.009 0.000 0.202 90 Q C 0.236 176.238 176.000 0.003 0.000 0.883 90 Q CA -0.281 55.525 55.803 0.004 0.000 0.952 90 Q CB -0.608 28.133 28.738 0.005 0.000 1.078 90 Q HN 0.206 nan 8.270 nan 0.000 0.493 91 L N 2.212 123.436 121.223 0.002 0.000 2.433 91 L HA 0.113 4.459 4.340 0.009 0.000 0.275 91 L C -0.492 176.379 176.870 0.002 0.000 1.128 91 L CA -0.199 54.641 54.840 0.000 0.000 0.875 91 L CB 0.763 42.821 42.059 -0.003 0.000 1.171 91 L HN -0.074 nan 8.230 nan 0.000 0.463 92 V N 6.816 126.732 119.914 0.003 0.000 2.715 92 V HA 0.185 4.311 4.120 0.009 0.000 0.299 92 V C 0.412 176.508 176.094 0.003 0.000 1.054 92 V CA -0.235 62.067 62.300 0.004 0.000 1.077 92 V CB 0.901 32.728 31.823 0.007 0.000 0.972 92 V HN 0.574 nan 8.190 nan 0.000 0.484 93 L N 5.191 126.415 121.223 0.002 0.000 2.408 93 L HA 0.751 5.097 4.340 0.009 0.000 0.268 93 L C -0.564 176.308 176.870 0.004 0.000 0.986 93 L CA -0.757 54.085 54.840 0.003 0.000 0.820 93 L CB 2.179 44.236 42.059 -0.002 0.000 1.303 93 L HN 0.621 nan 8.230 nan 0.000 0.411 94 V N -0.380 119.541 119.914 0.012 0.000 2.864 94 V HA 0.534 4.660 4.120 0.009 0.000 0.314 94 V C -0.583 175.524 176.094 0.022 0.000 1.073 94 V CA -0.737 61.572 62.300 0.015 0.000 0.956 94 V CB 1.964 33.801 31.823 0.023 0.000 1.023 94 V HN 0.827 nan 8.190 nan 0.000 0.435 95 N N 2.231 120.938 118.700 0.012 0.000 2.488 95 N HA 0.356 5.102 4.740 0.009 0.000 0.274 95 N C 0.527 176.062 175.510 0.041 0.000 1.111 95 N CA 0.567 53.624 53.050 0.012 0.000 0.974 95 N CB 1.781 40.260 38.487 -0.014 0.000 1.089 95 N HN 1.164 nan 8.380 nan 0.000 0.465 96 G N 2.678 111.526 108.800 0.079 0.000 3.899 96 G HA2 0.068 4.034 3.960 0.009 0.000 0.293 96 G HA3 0.068 4.034 3.960 0.009 0.000 0.293 96 G C 0.841 175.806 174.900 0.108 0.000 1.054 96 G CA -0.223 44.966 45.100 0.147 0.000 0.846 96 G HN 0.645 nan 8.290 nan 0.000 0.525 97 E N 0.150 120.372 120.200 0.037 0.000 2.106 97 E HA -0.075 4.280 4.350 0.009 0.000 0.192 97 E C 0.427 177.025 176.600 -0.004 0.000 0.984 97 E CA 0.499 56.910 56.400 0.019 0.000 0.806 97 E CB 0.218 29.912 29.700 -0.009 0.000 0.750 97 E HN 0.281 nan 8.360 nan 0.000 0.458 98 D N -0.030 120.338 120.400 -0.055 0.000 2.325 98 D HA 0.034 4.680 4.640 0.009 0.000 0.251 98 D C 0.353 176.523 176.300 -0.217 0.000 1.196 98 D CA 0.079 54.019 54.000 -0.100 0.000 0.866 98 D CB 0.906 41.633 40.800 -0.122 0.000 1.101 98 D HN 0.043 nan 8.370 nan 0.000 0.476 99 L N 2.971 124.122 121.223 -0.120 0.000 2.607 99 L HA 0.024 4.369 4.340 0.009 0.000 0.228 99 L C 1.992 178.783 176.870 -0.131 0.000 1.123 99 L CA -0.032 54.754 54.840 -0.089 0.000 0.890 99 L CB -0.155 42.053 42.059 0.249 0.000 1.103 99 L HN 0.361 nan 8.230 nan 0.000 0.468 100 T N 0.441 114.899 114.554 -0.160 0.000 2.607 100 T HA -0.223 4.133 4.350 0.009 0.000 0.267 100 T C 2.025 176.646 174.700 -0.131 0.000 1.049 100 T CA 1.667 63.710 62.100 -0.095 0.000 1.162 100 T CB -0.145 68.663 68.868 -0.099 0.000 0.863 100 T HN 0.390 nan 8.240 nan 0.000 0.424 101 R N 0.052 120.378 120.500 -0.290 0.000 2.105 101 R HA -0.084 4.262 4.340 0.009 0.000 0.239 101 R C 2.403 178.630 176.300 -0.121 0.000 1.135 101 R CA 1.622 57.575 56.100 -0.244 0.000 0.967 101 R CB -0.636 29.475 30.300 -0.316 0.000 0.861 101 R HN 0.579 nan 8.270 nan 0.000 0.442 102 Y N 0.416 120.669 120.300 -0.077 0.000 2.224 102 Y HA -0.154 4.402 4.550 0.010 0.000 0.289 102 Y C 2.777 178.789 175.900 0.188 0.000 1.146 102 Y CA 0.565 58.665 58.100 -0.001 0.000 1.182 102 Y CB -0.226 38.184 38.460 -0.083 0.000 0.983 102 Y HN 0.039 nan 8.280 nan 0.000 0.524 103 R N 1.234 121.846 120.500 0.186 0.000 2.092 103 R HA -0.167 4.178 4.340 0.009 0.000 0.231 103 R C 1.681 178.010 176.300 0.048 0.000 1.119 103 R CA 1.662 57.698 56.100 -0.106 0.000 0.970 103 R CB -0.145 30.107 30.300 -0.081 0.000 0.864 103 R HN 0.427 nan 8.270 nan 0.000 0.440 104 E N 0.060 120.312 120.200 0.086 0.000 2.110 104 E HA -0.222 4.134 4.350 0.009 0.000 0.193 104 E C 1.857 178.540 176.600 0.139 0.000 0.988 104 E CA 1.530 57.995 56.400 0.110 0.000 0.804 104 E CB -0.082 29.652 29.700 0.057 0.000 0.745 104 E HN 0.195 nan 8.360 nan 0.000 0.458 105 M N 0.217 119.924 119.600 0.179 0.000 2.200 105 M HA -0.080 4.406 4.480 0.009 0.000 0.265 105 M C 2.263 178.697 176.300 0.224 0.000 1.066 105 M CA 1.152 56.593 55.300 0.235 0.000 1.127 105 M CB -0.127 32.672 32.600 0.332 0.000 1.379 105 M HN -0.072 nan 8.290 nan 0.000 0.420 106 S N -0.990 114.833 115.700 0.204 0.000 2.383 106 S HA -0.190 4.285 4.470 0.009 0.000 0.229 106 S C 1.794 176.232 174.600 -0.270 0.000 1.030 106 S CA 1.519 59.642 58.200 -0.128 0.000 1.002 106 S CB -0.378 62.585 63.200 -0.394 0.000 0.829 106 S HN 0.644 nan 8.310 nan 0.000 0.467 107 Y N 1.172 121.440 120.300 -0.054 0.000 2.420 107 Y HA 0.195 4.751 4.550 0.010 0.000 0.292 107 Y C 2.348 178.242 175.900 -0.009 0.000 1.119 107 Y CA 0.684 58.757 58.100 -0.047 0.000 1.229 107 Y CB 0.010 38.440 38.460 -0.051 0.000 1.026 107 Y HN 0.180 nan 8.280 nan 0.000 0.554 108 K N -0.388 120.085 120.400 0.121 0.000 2.057 108 K HA -0.139 4.187 4.320 0.009 0.000 0.207 108 K C 1.944 178.581 176.600 0.060 0.000 1.049 108 K CA 1.540 57.882 56.287 0.092 0.000 0.931 108 K CB -0.413 32.138 32.500 0.086 0.000 0.714 108 K HN 0.129 nan 8.250 nan 0.000 0.440 109 V N 1.214 121.142 119.914 0.024 0.000 2.358 109 V HA -0.220 3.905 4.120 0.009 0.000 0.246 109 V C 2.150 178.230 176.094 -0.023 0.000 1.047 109 V CA 2.029 64.323 62.300 -0.011 0.000 1.035 109 V CB -0.593 31.185 31.823 -0.075 0.000 0.658 109 V HN 0.377 nan 8.190 nan 0.000 0.452 110 T N -0.414 114.108 114.554 -0.053 0.000 2.788 110 T HA -0.196 4.160 4.350 0.009 0.000 0.268 110 T C 1.799 176.527 174.700 0.047 0.000 1.044 110 T CA 1.620 63.703 62.100 -0.028 0.000 1.139 110 T CB -0.215 68.622 68.868 -0.053 0.000 0.867 110 T HN 0.587 nan 8.240 nan 0.000 0.454 111 E N 0.584 120.830 120.200 0.076 0.000 2.106 111 E HA 0.002 4.358 4.350 0.009 0.000 0.192 111 E C 2.186 178.840 176.600 0.089 0.000 0.984 111 E CA 0.531 56.984 56.400 0.088 0.000 0.806 111 E CB -0.186 29.567 29.700 0.088 0.000 0.750 111 E HN 0.368 nan 8.360 nan 0.000 0.458 112 L N 0.908 122.187 121.223 0.094 0.000 2.056 112 L HA -0.159 4.186 4.340 0.009 0.000 0.207 112 L C 2.141 179.148 176.870 0.228 0.000 1.078 112 L CA 1.053 55.975 54.840 0.137 0.000 0.749 112 L CB -0.053 42.083 42.059 0.129 0.000 0.901 112 L HN 0.187 nan 8.230 nan 0.000 0.433 113 L N -0.327 120.988 121.223 0.153 0.000 2.141 113 L HA -0.206 4.140 4.340 0.009 0.000 0.209 113 L C 2.350 179.344 176.870 0.207 0.000 1.094 113 L CA 1.160 56.096 54.840 0.161 0.000 0.763 113 L CB -0.555 41.513 42.059 0.014 0.000 0.908 113 L HN 0.323 nan 8.230 nan 0.000 0.437 114 E N -0.026 120.259 120.200 0.140 0.000 2.265 114 E HA -0.248 4.108 4.350 0.009 0.000 0.196 114 E C 1.942 178.611 176.600 0.115 0.000 0.996 114 E CA 0.727 57.196 56.400 0.116 0.000 0.832 114 E CB 0.024 29.774 29.700 0.083 0.000 0.756 114 E HN 0.466 nan 8.360 nan 0.000 0.491 115 E N -0.269 120.005 120.200 0.125 0.000 2.152 115 E HA -0.136 4.219 4.350 0.009 0.000 0.192 115 E C 1.328 177.916 176.600 -0.020 0.000 0.983 115 E CA 0.573 56.986 56.400 0.022 0.000 0.818 115 E CB 0.103 29.778 29.700 -0.043 0.000 0.758 115 E HN 0.190 nan 8.360 nan 0.000 0.467 116 F N 0.187 120.145 119.950 0.013 0.000 2.128 116 F HA 0.036 4.569 4.527 0.011 0.000 0.295 116 F C 1.278 177.087 175.800 0.016 0.000 1.100 116 F CA 0.645 58.653 58.000 0.013 0.000 1.260 116 F CB 0.266 39.273 39.000 0.012 0.000 1.009 116 F HN -0.188 nan 8.300 nan 0.000 0.476 117 S N -0.300 115.530 115.700 0.216 0.000 2.566 117 S HA 0.307 4.783 4.470 0.009 0.000 0.273 117 S C -2.114 172.546 174.600 0.100 0.000 1.157 117 S CA -1.346 56.930 58.200 0.126 0.000 0.938 117 S CB 1.586 64.856 63.200 0.116 0.000 1.087 117 S HN -0.199 nan 8.310 nan 0.000 0.474 118 P HA -0.033 nan 4.420 nan 0.000 0.219 118 P C 0.307 177.644 177.300 0.061 0.000 1.146 118 P CA 0.806 63.942 63.100 0.060 0.000 0.808 118 P CB -0.059 31.667 31.700 0.043 0.000 0.779 119 V N 1.993 121.944 119.914 0.062 0.000 2.299 119 V HA 0.125 4.251 4.120 0.009 0.000 0.255 119 V C 0.355 176.492 176.094 0.071 0.000 1.100 119 V CA -0.298 62.037 62.300 0.059 0.000 0.938 119 V CB 0.863 32.715 31.823 0.048 0.000 1.139 119 V HN -0.202 nan 8.190 nan 0.000 0.490 120 V N 4.116 124.074 119.914 0.073 0.000 2.513 120 V HA 0.446 4.571 4.120 0.009 0.000 0.299 120 V C 0.005 176.154 176.094 0.092 0.000 1.035 120 V CA -0.689 61.660 62.300 0.082 0.000 0.889 120 V CB 2.134 33.996 31.823 0.065 0.000 0.988 120 V HN 0.852 nan 8.190 nan 0.000 0.440 121 E N 4.343 124.624 120.200 0.135 0.000 2.133 121 E HA 0.488 4.844 4.350 0.009 0.000 0.274 121 E C -0.511 176.191 176.600 0.169 0.000 0.930 121 E CA -0.745 55.747 56.400 0.153 0.000 0.770 121 E CB 1.079 30.880 29.700 0.168 0.000 1.104 121 E HN 0.601 nan 8.360 nan 0.000 0.403 122 R N 3.233 123.794 120.500 0.101 0.000 2.500 122 R HA 0.502 4.848 4.340 0.009 0.000 0.275 122 R C -0.389 175.983 176.300 0.120 0.000 1.051 122 R CA -0.634 55.502 56.100 0.060 0.000 1.088 122 R CB 0.962 31.252 30.300 -0.017 0.000 1.063 122 R HN 0.434 nan 8.270 nan 0.000 0.511 123 L N 1.994 123.277 121.223 0.100 0.000 2.504 123 L HA 0.370 4.716 4.340 0.009 0.000 0.265 123 L C -0.074 176.837 176.870 0.068 0.000 0.975 123 L CA 0.093 55.007 54.840 0.124 0.000 0.864 123 L CB 1.329 43.511 42.059 0.205 0.000 1.212 123 L HN 1.006 nan 8.230 nan 0.000 0.416 124 G N 2.710 111.565 108.800 0.091 0.000 2.698 124 G HA2 -0.317 3.648 3.960 0.009 0.000 0.233 124 G HA3 -0.317 3.648 3.960 0.009 0.000 0.233 124 G C 0.167 175.220 174.900 0.255 0.000 1.352 124 G CA 0.328 45.496 45.100 0.114 0.000 0.879 124 G HN 0.577 nan 8.290 nan 0.000 0.567 125 F N 0.748 120.662 119.950 -0.061 0.000 2.710 125 F HA 0.150 4.682 4.527 0.009 0.000 0.298 125 F C 2.120 177.705 175.800 -0.357 0.000 1.137 125 F CA 0.741 58.682 58.000 -0.098 0.000 1.444 125 F CB 0.377 39.487 39.000 0.184 0.000 1.111 125 F HN 0.541 nan 8.300 nan 0.000 0.580 126 D N -0.805 119.476 120.400 -0.198 0.000 2.582 126 D HA 0.065 4.711 4.640 0.009 0.000 0.246 126 D C -0.176 175.918 176.300 -0.343 0.000 1.334 126 D CA 0.071 53.777 54.000 -0.489 0.000 0.805 126 D CB -0.222 40.207 40.800 -0.618 0.000 1.087 126 D HN 0.201 nan 8.370 nan 0.000 0.499 127 E N 0.194 120.250 120.200 -0.241 0.000 2.227 127 E HA 0.504 4.859 4.350 0.009 0.000 0.268 127 E C -0.709 175.733 176.600 -0.262 0.000 0.907 127 E CA -0.812 55.420 56.400 -0.280 0.000 0.786 127 E CB 1.763 31.396 29.700 -0.112 0.000 1.191 127 E HN 0.025 nan 8.360 nan 0.000 0.411 128 N N 1.978 120.445 118.700 -0.389 0.000 2.324 128 N HA 0.326 5.071 4.740 0.009 0.000 0.285 128 N C -1.520 173.828 175.510 -0.270 0.000 1.076 128 N CA -0.445 52.471 53.050 -0.223 0.000 0.864 128 N CB 1.533 39.917 38.487 -0.172 0.000 1.632 128 N HN 0.234 nan 8.380 nan 0.000 0.478 129 F N 0.768 120.731 119.950 0.023 0.000 2.450 129 F HA 0.602 5.135 4.527 0.010 0.000 0.332 129 F C 0.383 176.191 175.800 0.013 0.000 1.093 129 F CA -0.675 57.354 58.000 0.049 0.000 1.003 129 F CB 1.637 40.678 39.000 0.069 0.000 1.151 129 F HN -0.034 nan 8.300 nan 0.000 0.474 130 V N 1.583 121.619 119.914 0.203 0.000 2.808 130 V HA 0.232 4.357 4.120 0.009 0.000 0.308 130 V C -1.167 174.991 176.094 0.107 0.000 1.099 130 V CA -0.945 61.424 62.300 0.116 0.000 0.920 130 V CB 2.093 33.944 31.823 0.046 0.000 1.014 130 V HN 0.631 nan 8.190 nan 0.000 0.425 131 D N 3.796 124.246 120.400 0.084 0.000 2.347 131 D HA 0.333 4.979 4.640 0.009 0.000 0.235 131 D C 0.386 176.721 176.300 0.059 0.000 1.149 131 D CA -0.076 53.964 54.000 0.065 0.000 0.850 131 D CB 1.574 42.403 40.800 0.047 0.000 1.061 131 D HN 0.499 nan 8.370 nan 0.000 0.487 132 L N 3.206 124.462 121.223 0.055 0.000 2.628 132 L HA 0.040 4.386 4.340 0.009 0.000 0.229 132 L C 2.037 178.935 176.870 0.048 0.000 1.137 132 L CA -0.068 54.804 54.840 0.053 0.000 0.909 132 L CB 0.101 42.187 42.059 0.045 0.000 1.137 132 L HN 0.344 nan 8.230 nan 0.000 0.470 133 T N -0.048 114.531 114.554 0.043 0.000 2.665 133 T HA -0.228 4.128 4.350 0.009 0.000 0.268 133 T C 1.691 176.412 174.700 0.036 0.000 1.035 133 T CA 1.680 63.802 62.100 0.036 0.000 1.151 133 T CB -0.022 68.865 68.868 0.030 0.000 0.862 133 T HN 0.418 nan 8.240 nan 0.000 0.438 134 E N 0.248 120.470 120.200 0.037 0.000 2.106 134 E HA -0.014 4.342 4.350 0.009 0.000 0.192 134 E C 2.203 178.826 176.600 0.038 0.000 0.984 134 E CA 0.736 57.157 56.400 0.034 0.000 0.806 134 E CB -0.175 29.544 29.700 0.032 0.000 0.750 134 E HN 0.420 nan 8.360 nan 0.000 0.458 135 M N 0.386 120.015 119.600 0.048 0.000 2.086 135 M HA -0.171 4.315 4.480 0.009 0.000 0.261 135 M C 2.242 178.572 176.300 0.050 0.000 1.067 135 M CA 1.184 56.518 55.300 0.056 0.000 1.116 135 M CB 0.095 32.744 32.600 0.081 0.000 1.348 135 M HN 0.004 nan 8.290 nan 0.000 0.407 136 V N 0.382 120.324 119.914 0.047 0.000 2.287 136 V HA -0.280 3.846 4.120 0.009 0.000 0.248 136 V C 2.366 178.481 176.094 0.035 0.000 1.053 136 V CA 1.881 64.206 62.300 0.041 0.000 1.027 136 V CB -0.793 31.053 31.823 0.039 0.000 0.646 136 V HN 0.475 nan 8.190 nan 0.000 0.447 137 E N 0.013 120.232 120.200 0.032 0.000 2.153 137 E HA -0.243 4.113 4.350 0.009 0.000 0.194 137 E C 2.288 178.903 176.600 0.025 0.000 0.988 137 E CA 1.336 57.753 56.400 0.027 0.000 0.811 137 E CB -0.172 29.543 29.700 0.024 0.000 0.746 137 E HN 0.621 nan 8.360 nan 0.000 0.466 138 K N 0.796 121.212 120.400 0.027 0.000 2.097 138 K HA -0.107 4.218 4.320 0.009 0.000 0.205 138 K C 2.010 178.624 176.600 0.024 0.000 1.050 138 K CA 0.883 57.184 56.287 0.023 0.000 0.938 138 K CB 0.044 32.559 32.500 0.024 0.000 0.718 138 K HN -0.038 nan 8.250 nan 0.000 0.442 139 R N 0.365 120.883 120.500 0.029 0.000 2.148 139 R HA 0.006 4.352 4.340 0.009 0.000 0.223 139 R C 2.290 178.604 176.300 0.024 0.000 1.088 139 R CA 0.794 56.910 56.100 0.027 0.000 0.985 139 R CB -0.128 30.192 30.300 0.034 0.000 0.880 139 R HN 0.246 nan 8.270 nan 0.000 0.451 140 L N 0.472 121.710 121.223 0.024 0.000 2.313 140 L HA -0.110 4.236 4.340 0.009 0.000 0.214 140 L C 1.957 178.838 176.870 0.018 0.000 1.119 140 L CA 1.065 55.918 54.840 0.021 0.000 0.809 140 L CB -0.091 41.981 42.059 0.023 0.000 0.933 140 L HN 0.226 nan 8.230 nan 0.000 0.449 141 Q N -0.958 118.852 119.800 0.017 0.000 2.432 141 Q HA -0.153 4.192 4.340 0.009 0.000 0.205 141 Q C 1.754 177.762 176.000 0.012 0.000 0.945 141 Q CA 0.493 56.304 55.803 0.014 0.000 0.924 141 Q CB 0.261 29.007 28.738 0.013 0.000 1.016 141 Q HN 0.302 nan 8.270 nan 0.000 0.503 142 Q N -0.034 119.774 119.800 0.014 0.000 2.398 142 Q HA 0.130 4.475 4.340 0.009 0.000 0.204 142 Q C -0.200 175.807 176.000 0.011 0.000 0.932 142 Q CA 0.302 56.112 55.803 0.012 0.000 0.916 142 Q CB 0.588 29.334 28.738 0.013 0.000 1.024 142 Q HN 0.241 nan 8.270 nan 0.000 0.504 143 L N 2.537 123.767 121.223 0.012 0.000 2.281 143 L HA 0.193 4.538 4.340 0.009 0.000 0.285 143 L C 0.439 177.315 176.870 0.010 0.000 1.074 143 L CA -0.625 54.222 54.840 0.012 0.000 0.817 143 L CB 0.904 42.972 42.059 0.013 0.000 1.168 143 L HN 0.288 nan 8.230 nan 0.000 0.434 144 Q N 1.652 121.457 119.800 0.008 0.000 2.614 144 Q HA 0.060 4.406 4.340 0.009 0.000 0.244 144 Q C 0.054 176.059 176.000 0.007 0.000 1.097 144 Q CA -0.448 55.359 55.803 0.007 0.000 0.986 144 Q CB 0.169 28.910 28.738 0.006 0.000 1.308 144 Q HN 0.590 nan 8.270 nan 0.000 0.546 145 S N 0.157 115.860 115.700 0.006 0.000 3.864 145 S HA 0.258 4.733 4.470 0.009 0.000 0.202 145 S C 0.036 174.640 174.600 0.005 0.000 1.402 145 S CA 0.135 58.339 58.200 0.006 0.000 1.072 145 S CB -1.043 62.159 63.200 0.005 0.000 1.383 145 S HN 0.768 nan 8.310 nan 0.000 0.458 146 D N 1.368 121.771 120.400 0.006 0.000 1.810 146 D HA -0.021 4.625 4.640 0.009 0.000 0.468 146 D C 1.286 177.589 176.300 0.006 0.000 1.071 146 D CA 0.193 54.196 54.000 0.005 0.000 1.103 146 D CB -0.598 40.205 40.800 0.004 0.000 1.846 146 D HN 0.508 nan 8.370 nan 0.000 0.522 147 E N 0.805 121.009 120.200 0.007 0.000 2.268 147 E HA 0.025 4.380 4.350 0.009 0.000 0.195 147 E C 2.149 178.754 176.600 0.009 0.000 0.995 147 E CA 1.005 57.410 56.400 0.007 0.000 0.836 147 E CB -0.023 29.682 29.700 0.008 0.000 0.763 147 E HN 0.573 nan 8.360 nan 0.000 0.491 148 L N 1.478 122.707 121.223 0.010 0.000 2.447 148 L HA -0.111 4.234 4.340 0.009 0.000 0.225 148 L C 1.435 178.313 176.870 0.014 0.000 1.148 148 L CA 0.952 55.800 54.840 0.013 0.000 0.808 148 L CB -0.054 42.013 42.059 0.013 0.000 0.928 148 L HN 0.005 nan 8.230 nan 0.000 0.448 149 S N -0.609 115.097 115.700 0.011 0.000 2.548 149 S HA 0.220 4.696 4.470 0.009 0.000 0.215 149 S C 1.534 176.140 174.600 0.010 0.000 0.976 149 S CA 0.481 58.687 58.200 0.010 0.000 0.908 149 S CB 0.414 63.619 63.200 0.007 0.000 0.781 149 S HN 0.585 nan 8.310 nan 0.000 0.519 150 A N 0.872 123.697 122.820 0.009 0.000 2.390 150 A HA 0.422 4.748 4.320 0.009 0.000 0.232 150 A C 0.625 178.214 177.584 0.009 0.000 1.233 150 A CA -0.202 51.839 52.037 0.007 0.000 0.907 150 A CB 0.069 19.072 19.000 0.005 0.000 0.967 150 A HN 0.226 nan 8.150 nan 0.000 0.512 151 V N 2.957 122.879 119.914 0.013 0.000 2.509 151 V HA 0.191 4.317 4.120 0.009 0.000 0.297 151 V C 0.886 176.988 176.094 0.014 0.000 1.014 151 V CA 1.061 63.370 62.300 0.015 0.000 1.127 151 V CB -0.091 31.746 31.823 0.022 0.000 0.925 151 V HN 0.635 nan 8.190 nan 0.000 0.480 152 T N 2.522 117.080 114.554 0.007 0.000 2.942 152 T HA 0.658 5.014 4.350 0.009 0.000 0.289 152 T C -0.272 174.426 174.700 -0.004 0.000 1.044 152 T CA -0.767 61.333 62.100 0.000 0.000 1.023 152 T CB 1.876 70.738 68.868 -0.009 0.000 1.123 152 T HN 0.369 nan 8.240 nan 0.000 0.512 153 V N 1.093 121.000 119.914 -0.012 0.000 3.003 153 V HA 0.587 4.713 4.120 0.009 0.000 0.305 153 V C 0.182 176.256 176.094 -0.035 0.000 1.078 153 V CA -0.095 62.193 62.300 -0.020 0.000 1.083 153 V CB 1.613 33.421 31.823 -0.025 0.000 1.039 153 V HN 1.143 nan 8.190 nan 0.000 0.481 154 S N 3.743 119.422 115.700 -0.035 0.000 2.596 154 S HA 0.758 5.234 4.470 0.009 0.000 0.318 154 S C -0.123 174.438 174.600 -0.064 0.000 1.097 154 S CA 0.510 58.680 58.200 -0.051 0.000 1.080 154 S CB 0.269 63.449 63.200 -0.033 0.000 0.991 154 S HN 2.197 nan 8.310 nan 0.000 0.471 155 G N 4.186 112.914 108.800 -0.119 0.000 2.512 155 G HA2 -0.094 3.871 3.960 0.009 0.000 0.210 155 G HA3 -0.094 3.871 3.960 0.009 0.000 0.210 155 G C -0.912 173.860 174.900 -0.214 0.000 1.295 155 G CA -0.766 44.236 45.100 -0.163 0.000 0.934 155 G HN 0.856 nan 8.290 nan 0.000 0.554 156 H N -1.033 117.940 119.070 -0.162 0.000 2.488 156 H HA 0.534 5.086 4.556 -0.007 0.000 0.347 156 H C -0.272 175.028 175.328 -0.046 0.000 1.174 156 H CA 0.018 55.947 56.048 -0.199 0.000 1.307 156 H CB 1.714 31.211 29.762 -0.441 0.000 1.517 156 H HN 0.376 nan 8.280 nan 0.000 0.554 157 V N 2.980 122.968 119.914 0.124 0.000 2.384 157 V HA -0.007 4.119 4.120 0.009 0.000 0.287 157 V C -0.281 175.912 176.094 0.164 0.000 1.020 157 V CA -0.739 61.626 62.300 0.109 0.000 0.850 157 V CB 0.722 32.562 31.823 0.029 0.000 0.987 157 V HN 0.609 nan 8.190 nan 0.000 0.436 158 Y N 5.966 126.327 120.300 0.102 0.000 2.810 158 Y HA -0.047 4.512 4.550 0.014 0.000 0.332 158 Y C 1.360 177.271 175.900 0.020 0.000 1.243 158 Y CA 1.535 59.694 58.100 0.099 0.000 1.537 158 Y CB 0.097 38.591 38.460 0.057 0.000 1.265 158 Y HN 0.922 nan 8.280 nan 0.000 0.572 159 N N 2.888 121.039 118.700 -0.915 0.000 2.800 159 N HA -0.353 4.392 4.740 0.009 0.000 0.250 159 N C 0.244 175.566 175.510 -0.314 0.000 1.078 159 N CA 1.486 54.088 53.050 -0.746 0.000 0.804 159 N CB -1.611 36.358 38.487 -0.862 0.000 1.135 159 N HN 0.880 nan 8.380 nan 0.000 0.565 160 N N -0.777 117.832 118.700 -0.151 0.000 2.708 160 N HA -0.288 4.457 4.740 0.009 0.000 0.251 160 N C -0.422 175.053 175.510 -0.058 0.000 1.123 160 N CA 1.539 54.549 53.050 -0.067 0.000 0.739 160 N CB -0.841 37.611 38.487 -0.059 0.000 1.113 160 N HN 0.762 nan 8.380 nan 0.000 0.561 161 Q N 0.031 119.794 119.800 -0.061 0.000 2.395 161 Q HA 0.182 4.528 4.340 0.009 0.000 0.271 161 Q C -0.543 175.455 176.000 -0.003 0.000 1.026 161 Q CA 0.340 56.126 55.803 -0.029 0.000 0.900 161 Q CB 0.463 29.191 28.738 -0.016 0.000 1.266 161 Q HN 0.383 nan 8.270 nan 0.000 0.430 162 S N 2.435 118.149 115.700 0.023 0.000 2.565 162 S HA 0.322 4.798 4.470 0.009 0.000 0.274 162 S C 0.035 174.688 174.600 0.090 0.000 1.309 162 S CA -0.511 57.714 58.200 0.042 0.000 1.043 162 S CB 0.442 63.669 63.200 0.046 0.000 0.939 162 S HN 0.430 nan 8.310 nan 0.000 0.504 163 I N 2.980 123.606 120.570 0.092 0.000 2.577 163 I HA 0.307 4.483 4.170 0.009 0.000 0.300 163 I C 0.376 176.616 176.117 0.205 0.000 0.990 163 I CA -0.459 60.952 61.300 0.186 0.000 1.283 163 I CB 0.789 38.849 38.000 0.099 0.000 1.411 163 I HN 0.442 nan 8.210 nan 0.000 0.515 164 N N 5.059 123.932 118.700 0.290 0.000 2.540 164 N HA 0.273 5.018 4.740 0.009 0.000 0.275 164 N C 0.098 175.624 175.510 0.028 0.000 1.053 164 N CA -0.359 52.721 53.050 0.049 0.000 0.876 164 N CB 1.375 39.786 38.487 -0.126 0.000 1.284 164 N HN 0.583 nan 8.380 nan 0.000 0.518 165 L N 2.732 123.977 121.223 0.036 0.000 2.549 165 L HA 0.008 4.354 4.340 0.009 0.000 0.229 165 L C 1.349 178.222 176.870 0.005 0.000 1.158 165 L CA 0.832 55.691 54.840 0.032 0.000 0.842 165 L CB 0.042 42.117 42.059 0.026 0.000 0.952 165 L HN 0.518 nan 8.230 nan 0.000 0.452 166 L N -1.627 119.581 121.223 -0.026 0.000 2.640 166 L HA 0.148 4.494 4.340 0.009 0.000 0.230 166 L C 0.524 177.358 176.870 -0.059 0.000 1.123 166 L CA -0.138 54.682 54.840 -0.032 0.000 0.900 166 L CB 0.065 42.105 42.059 -0.031 0.000 1.146 166 L HN 0.055 nan 8.230 nan 0.000 0.484 167 D N 0.889 121.224 120.400 -0.109 0.000 2.336 167 D HA 0.006 4.651 4.640 0.009 0.000 0.249 167 D C 1.051 177.328 176.300 -0.037 0.000 1.213 167 D CA 0.160 54.061 54.000 -0.164 0.000 0.870 167 D CB 2.185 42.666 40.800 -0.531 0.000 1.076 167 D HN -0.142 nan 8.370 nan 0.000 0.483 168 V N 5.445 125.352 119.914 -0.012 0.000 2.469 168 V HA -0.233 3.893 4.120 0.009 0.000 0.251 168 V C 2.130 178.261 176.094 0.062 0.000 1.064 168 V CA 1.636 63.951 62.300 0.025 0.000 1.066 168 V CB -0.198 31.635 31.823 0.016 0.000 0.667 168 V HN 0.610 nan 8.190 nan 0.000 0.461 169 L N -0.968 120.306 121.223 0.084 0.000 2.156 169 L HA -0.096 4.250 4.340 0.009 0.000 0.208 169 L C 2.545 179.543 176.870 0.213 0.000 1.095 169 L CA 1.361 56.281 54.840 0.133 0.000 0.770 169 L CB -0.786 41.361 42.059 0.147 0.000 0.914 169 L HN 0.387 nan 8.230 nan 0.000 0.439 170 H N -0.343 118.741 119.070 0.022 0.000 2.357 170 H HA -0.100 4.463 4.556 0.011 0.000 0.301 170 H C 2.237 177.578 175.328 0.022 0.000 1.082 170 H CA 1.127 57.189 56.048 0.024 0.000 1.342 170 H CB -0.058 29.717 29.762 0.022 0.000 1.389 170 H HN 0.078 nan 8.280 nan 0.000 0.511 171 I N 0.679 121.342 120.570 0.155 0.000 2.226 171 I HA -0.225 3.951 4.170 0.009 0.000 0.245 171 I C 2.224 178.379 176.117 0.062 0.000 1.100 171 I CA 1.257 62.608 61.300 0.085 0.000 1.374 171 I CB -0.679 37.357 38.000 0.060 0.000 1.057 171 I HN 0.239 nan 8.210 nan 0.000 0.413 172 R N 0.211 120.749 120.500 0.064 0.000 2.075 172 R HA -0.092 4.253 4.340 0.009 0.000 0.232 172 R C 2.348 178.674 176.300 0.043 0.000 1.126 172 R CA 1.021 57.150 56.100 0.049 0.000 0.963 172 R CB -0.283 30.046 30.300 0.048 0.000 0.858 172 R HN 0.307 nan 8.270 nan 0.000 0.435 173 L N 0.571 121.821 121.223 0.045 0.000 2.093 173 L HA -0.152 4.194 4.340 0.009 0.000 0.208 173 L C 2.284 179.164 176.870 0.017 0.000 1.085 173 L CA 1.074 55.929 54.840 0.025 0.000 0.755 173 L CB -0.448 41.613 42.059 0.005 0.000 0.904 173 L HN 0.175 nan 8.230 nan 0.000 0.435 174 L N -1.059 120.176 121.223 0.020 0.000 2.046 174 L HA -0.185 4.161 4.340 0.009 0.000 0.208 174 L C 2.575 179.456 176.870 0.018 0.000 1.077 174 L CA 0.822 55.671 54.840 0.015 0.000 0.747 174 L CB -0.778 41.292 42.059 0.019 0.000 0.896 174 L HN 0.061 nan 8.230 nan 0.000 0.432 175 V N 0.678 120.608 119.914 0.026 0.000 2.332 175 V HA -0.222 3.903 4.120 0.009 0.000 0.248 175 V C 2.653 178.762 176.094 0.025 0.000 1.055 175 V CA 2.062 64.378 62.300 0.027 0.000 1.038 175 V CB -1.245 30.597 31.823 0.032 0.000 0.651 175 V HN 0.588 nan 8.190 nan 0.000 0.450 176 G N -0.076 108.739 108.800 0.025 0.000 2.448 176 G HA2 -0.257 3.709 3.960 0.009 0.000 0.219 176 G HA3 -0.257 3.709 3.960 0.009 0.000 0.219 176 G C 1.838 176.743 174.900 0.008 0.000 1.127 176 G CA 1.282 46.394 45.100 0.020 0.000 0.766 176 G HN 0.656 nan 8.290 nan 0.000 0.552 177 S N -0.084 115.621 115.700 0.007 0.000 2.406 177 S HA -0.066 4.409 4.470 0.009 0.000 0.228 177 S C 2.156 176.750 174.600 -0.009 0.000 1.020 177 S CA 1.318 59.517 58.200 -0.001 0.000 0.965 177 S CB -0.239 62.961 63.200 0.000 0.000 0.798 177 S HN 0.495 nan 8.310 nan 0.000 0.488 178 Q N 0.370 120.170 119.800 0.001 0.000 2.079 178 Q HA 0.039 4.385 4.340 0.009 0.000 0.200 178 Q C 2.049 178.054 176.000 0.009 0.000 0.974 178 Q CA 1.343 57.150 55.803 0.005 0.000 0.840 178 Q CB -0.277 28.472 28.738 0.018 0.000 0.898 178 Q HN 0.491 nan 8.270 nan 0.000 0.430 179 I N 0.838 121.415 120.570 0.012 0.000 2.226 179 I HA -0.234 3.942 4.170 0.009 0.000 0.245 179 I C 2.345 178.407 176.117 -0.093 0.000 1.100 179 I CA 1.350 62.657 61.300 0.011 0.000 1.374 179 I CB -1.757 36.256 38.000 0.021 0.000 1.057 179 I HN 0.125 nan 8.210 nan 0.000 0.413 180 A N 1.274 124.041 122.820 -0.089 0.000 1.892 180 A HA -0.214 4.112 4.320 0.009 0.000 0.218 180 A C 2.604 180.121 177.584 -0.112 0.000 1.188 180 A CA 2.648 54.613 52.037 -0.120 0.000 0.631 180 A CB -1.004 17.955 19.000 -0.069 0.000 0.822 180 A HN 0.434 nan 8.150 nan 0.000 0.447 181 A N -0.554 122.229 122.820 -0.061 0.000 1.902 181 A HA -0.190 4.135 4.320 0.009 0.000 0.217 181 A C 1.921 179.488 177.584 -0.029 0.000 1.181 181 A CA 1.828 53.839 52.037 -0.043 0.000 0.623 181 A CB -0.566 18.418 19.000 -0.027 0.000 0.818 181 A HN 0.657 nan 8.150 nan 0.000 0.443 182 E N -0.650 119.545 120.200 -0.010 0.000 2.077 182 E HA -0.175 4.181 4.350 0.009 0.000 0.193 182 E C 2.101 178.710 176.600 0.016 0.000 0.989 182 E CA 1.520 57.962 56.400 0.071 0.000 0.800 182 E CB -0.273 29.548 29.700 0.202 0.000 0.746 182 E HN 0.659 nan 8.360 nan 0.000 0.452 183 M N 0.083 119.489 119.600 -0.323 0.000 2.149 183 M HA -0.179 4.307 4.480 0.009 0.000 0.261 183 M C 2.199 178.403 176.300 -0.161 0.000 1.064 183 M CA 1.508 56.490 55.300 -0.531 0.000 1.102 183 M CB -0.191 31.991 32.600 -0.697 0.000 1.369 183 M HN 0.006 nan 8.290 nan 0.000 0.408 184 R N -0.452 119.984 120.500 -0.106 0.000 2.119 184 R HA -0.063 4.283 4.340 0.009 0.000 0.222 184 R C 2.120 178.447 176.300 0.044 0.000 1.088 184 R CA 0.650 56.727 56.100 -0.038 0.000 0.984 184 R CB -0.168 30.104 30.300 -0.046 0.000 0.884 184 R HN 0.294 nan 8.270 nan 0.000 0.447 185 E N 1.017 121.250 120.200 0.055 0.000 2.072 185 E HA -0.092 4.263 4.350 0.009 0.000 0.191 185 E C 1.926 178.617 176.600 0.152 0.000 0.985 185 E CA 1.307 57.773 56.400 0.110 0.000 0.801 185 E CB -0.087 29.667 29.700 0.089 0.000 0.750 185 E HN 0.275 nan 8.360 nan 0.000 0.452 186 A N 0.760 123.669 122.820 0.149 0.000 1.902 186 A HA -0.164 4.161 4.320 0.009 0.000 0.217 186 A C 2.321 179.979 177.584 0.123 0.000 1.181 186 A CA 1.703 53.838 52.037 0.163 0.000 0.623 186 A CB -0.543 18.627 19.000 0.285 0.000 0.818 186 A HN 0.227 nan 8.150 nan 0.000 0.443 187 M N -2.344 117.320 119.600 0.106 0.000 2.202 187 M HA -0.169 4.317 4.480 0.009 0.000 0.262 187 M C 2.189 178.554 176.300 0.108 0.000 1.063 187 M CA 1.844 57.197 55.300 0.088 0.000 1.097 187 M CB -0.392 32.242 32.600 0.058 0.000 1.382 187 M HN 0.639 nan 8.290 nan 0.000 0.413 188 Y N 1.233 121.552 120.300 0.031 0.000 2.153 188 Y HA -0.121 4.438 4.550 0.015 0.000 0.289 188 Y C 2.190 178.111 175.900 0.035 0.000 1.119 188 Y CA 1.533 59.652 58.100 0.030 0.000 1.116 188 Y CB -0.326 38.146 38.460 0.019 0.000 1.004 188 Y HN 0.206 nan 8.280 nan 0.000 0.501 189 N N 0.143 118.827 118.700 -0.027 0.000 2.166 189 N HA -0.160 4.585 4.740 0.009 0.000 0.186 189 N C 1.653 177.107 175.510 -0.094 0.000 1.019 189 N CA 1.660 54.662 53.050 -0.081 0.000 0.856 189 N CB -0.269 38.239 38.487 0.036 0.000 0.993 189 N HN 0.590 nan 8.380 nan 0.000 0.426 190 Q N -0.417 119.360 119.800 -0.038 0.000 2.297 190 Q HA 0.215 4.561 4.340 0.009 0.000 0.203 190 Q C 1.240 177.220 176.000 -0.033 0.000 0.931 190 Q CA 0.547 56.337 55.803 -0.021 0.000 0.885 190 Q CB 0.547 29.299 28.738 0.024 0.000 0.991 190 Q HN 0.291 nan 8.270 nan 0.000 0.498 191 L N -1.568 119.634 121.223 -0.036 0.000 2.966 191 L HA 0.364 4.710 4.340 0.009 0.000 0.262 191 L C 0.795 177.638 176.870 -0.045 0.000 1.165 191 L CA 0.149 54.981 54.840 -0.014 0.000 0.978 191 L CB 0.898 42.981 42.059 0.040 0.000 1.337 191 L HN 0.276 nan 8.230 nan 0.000 0.563 192 G N 1.451 110.148 108.800 -0.173 0.000 2.179 192 G HA2 -0.276 3.690 3.960 0.009 0.000 0.257 192 G HA3 -0.276 3.690 3.960 0.009 0.000 0.257 192 G C -0.035 174.879 174.900 0.024 0.000 1.010 192 G CA 0.235 45.190 45.100 -0.241 0.000 0.736 192 G HN 0.243 nan 8.290 nan 0.000 0.513 193 L N 0.895 122.196 121.223 0.129 0.000 2.329 193 L HA 0.702 5.047 4.340 0.009 0.000 0.279 193 L C 0.911 177.937 176.870 0.259 0.000 1.014 193 L CA -0.478 54.490 54.840 0.213 0.000 0.814 193 L CB 2.103 44.274 42.059 0.186 0.000 1.257 193 L HN 0.321 nan 8.230 nan 0.000 0.424 194 T N -0.824 113.857 114.554 0.212 0.000 2.944 194 T HA 0.908 5.264 4.350 0.009 0.000 0.284 194 T C -0.039 174.701 174.700 0.066 0.000 1.010 194 T CA -0.607 61.561 62.100 0.114 0.000 1.025 194 T CB 2.235 71.125 68.868 0.037 0.000 1.079 194 T HN 0.823 nan 8.240 nan 0.000 0.516 195 G N -0.956 107.850 108.800 0.010 0.000 2.523 195 G HA2 0.508 4.474 3.960 0.009 0.000 0.291 195 G HA3 0.508 4.474 3.960 0.009 0.000 0.291 195 G C -1.264 173.610 174.900 -0.043 0.000 1.450 195 G CA -0.769 44.319 45.100 -0.020 0.000 0.790 195 G HN 1.008 nan 8.290 nan 0.000 0.496 196 C N -0.171 119.097 119.300 -0.053 0.000 2.358 196 C HA 0.976 5.442 4.460 0.009 0.000 0.354 196 C C 0.805 175.746 174.990 -0.081 0.000 1.183 196 C CA 0.253 59.247 59.018 -0.040 0.000 2.150 196 C CB 0.792 28.529 27.740 -0.006 0.000 2.361 196 C HN 1.193 nan 8.230 nan 0.000 0.535 197 A N 0.776 123.569 122.820 -0.046 0.000 2.498 197 A HA 0.920 5.246 4.320 0.009 0.000 0.298 197 A C -0.499 177.089 177.584 0.006 0.000 1.075 197 A CA -0.243 51.755 52.037 -0.065 0.000 0.714 197 A CB 1.352 20.304 19.000 -0.080 0.000 1.299 197 A HN 1.284 nan 8.150 nan 0.000 0.407 198 G N -0.176 108.642 108.800 0.029 0.000 2.643 198 G HA2 0.574 4.540 3.960 0.009 0.000 0.305 198 G HA3 0.574 4.540 3.960 0.009 0.000 0.305 198 G C -1.443 173.494 174.900 0.061 0.000 1.387 198 G CA -0.404 44.735 45.100 0.065 0.000 0.982 198 G HN 0.909 nan 8.290 nan 0.000 0.501 199 V N 1.100 121.044 119.914 0.050 0.000 2.417 199 V HA 0.871 4.997 4.120 0.009 0.000 0.291 199 V C 0.393 176.511 176.094 0.039 0.000 1.024 199 V CA -0.012 62.314 62.300 0.044 0.000 0.861 199 V CB 0.807 32.648 31.823 0.029 0.000 0.985 199 V HN 1.271 nan 8.190 nan 0.000 0.436 200 A N 3.229 126.075 122.820 0.044 0.000 2.529 200 A HA 0.717 5.042 4.320 0.009 0.000 0.296 200 A C 0.564 178.168 177.584 0.034 0.000 1.205 200 A CA 0.244 52.299 52.037 0.029 0.000 0.671 200 A CB 1.237 20.246 19.000 0.015 0.000 1.301 200 A HN 1.028 nan 8.150 nan 0.000 0.450 201 S N -0.336 115.379 115.700 0.025 0.000 2.575 201 S HA 0.151 4.627 4.470 0.009 0.000 0.215 201 S C 0.368 174.978 174.600 0.016 0.000 0.966 201 S CA 0.545 58.759 58.200 0.024 0.000 0.911 201 S CB -0.839 62.376 63.200 0.025 0.000 0.780 201 S HN 1.059 nan 8.310 nan 0.000 0.514 202 N N -0.565 118.143 118.700 0.013 0.000 2.934 202 N HA 0.293 5.038 4.740 0.009 0.000 0.253 202 N C -0.266 175.241 175.510 -0.004 0.000 1.466 202 N CA -0.972 52.074 53.050 -0.007 0.000 0.858 202 N CB 0.905 39.380 38.487 -0.020 0.000 1.459 202 N HN -0.193 nan 8.380 nan 0.000 0.532 203 K N 0.010 120.367 120.400 -0.072 0.000 2.057 203 K HA -0.015 4.311 4.320 0.009 0.000 0.206 203 K C 1.820 178.418 176.600 -0.004 0.000 1.050 203 K CA 0.794 57.012 56.287 -0.114 0.000 0.935 203 K CB -0.271 31.895 32.500 -0.557 0.000 0.715 203 K HN 0.437 nan 8.250 nan 0.000 0.439 204 L N 1.148 122.337 121.223 -0.056 0.000 1.989 204 L HA -0.227 4.119 4.340 0.009 0.000 0.211 204 L C 2.035 178.887 176.870 -0.031 0.000 1.071 204 L CA 1.470 56.286 54.840 -0.040 0.000 0.749 204 L CB -0.230 41.800 42.059 -0.047 0.000 0.890 204 L HN 0.145 nan 8.230 nan 0.000 0.431 205 L N 0.354 121.561 121.223 -0.026 0.000 2.056 205 L HA -0.112 4.233 4.340 0.009 0.000 0.207 205 L C 2.981 179.834 176.870 -0.027 0.000 1.078 205 L CA 1.963 56.778 54.840 -0.043 0.000 0.749 205 L CB -1.925 40.113 42.059 -0.035 0.000 0.901 205 L HN 0.302 nan 8.230 nan 0.000 0.433 206 A N -0.569 122.272 122.820 0.035 0.000 1.902 206 A HA -0.265 4.060 4.320 0.009 0.000 0.217 206 A C 2.474 180.080 177.584 0.037 0.000 1.181 206 A CA 2.049 54.136 52.037 0.083 0.000 0.623 206 A CB -0.457 18.658 19.000 0.191 0.000 0.818 206 A HN 0.411 nan 8.150 nan 0.000 0.443 207 K N -0.472 119.886 120.400 -0.069 0.000 2.116 207 K HA 0.081 4.406 4.320 0.009 0.000 0.203 207 K C 1.824 178.324 176.600 -0.167 0.000 1.052 207 K CA 0.796 56.849 56.287 -0.390 0.000 0.952 207 K CB -0.235 31.985 32.500 -0.467 0.000 0.729 207 K HN 0.454 nan 8.250 nan 0.000 0.446 208 L N 0.364 121.520 121.223 -0.110 0.000 2.093 208 L HA -0.115 4.231 4.340 0.009 0.000 0.208 208 L C 2.274 179.084 176.870 -0.101 0.000 1.085 208 L CA 0.695 55.474 54.840 -0.102 0.000 0.755 208 L CB -0.144 41.845 42.059 -0.117 0.000 0.904 208 L HN 0.095 nan 8.230 nan 0.000 0.435 209 V N -0.739 119.118 119.914 -0.095 0.000 3.406 209 V HA -0.111 4.015 4.120 0.009 0.000 0.263 209 V C 2.369 178.471 176.094 0.014 0.000 1.172 209 V CA 1.314 63.559 62.300 -0.093 0.000 1.140 209 V CB 0.182 31.940 31.823 -0.109 0.000 0.784 209 V HN 0.585 nan 8.190 nan 0.000 0.467 210 S N -0.223 115.506 115.700 0.048 0.000 2.447 210 S HA -0.005 4.471 4.470 0.009 0.000 0.233 210 S C 1.813 176.455 174.600 0.071 0.000 1.006 210 S CA 0.997 59.254 58.200 0.095 0.000 0.957 210 S CB -0.271 63.060 63.200 0.218 0.000 0.773 210 S HN 0.596 nan 8.310 nan 0.000 0.507 211 G N 0.753 109.575 108.800 0.037 0.000 3.042 211 G HA2 0.204 4.170 3.960 0.009 0.000 0.212 211 G HA3 0.204 4.170 3.960 0.009 0.000 0.212 211 G C 1.099 175.985 174.900 -0.024 0.000 1.166 211 G CA 0.250 45.360 45.100 0.016 0.000 0.767 211 G HN 0.432 nan 8.290 nan 0.000 0.546 212 V N -0.065 119.829 119.914 -0.033 0.000 2.490 212 V HA 0.068 4.194 4.120 0.009 0.000 0.250 212 V C 0.504 176.328 176.094 -0.451 0.000 1.061 212 V CA 1.032 63.220 62.300 -0.188 0.000 1.064 212 V CB -0.520 31.262 31.823 -0.069 0.000 0.670 212 V HN 0.276 nan 8.190 nan 0.000 0.461 213 F N -0.085 119.811 119.950 -0.090 0.000 2.430 213 F HA 0.444 4.972 4.527 0.002 0.000 0.362 213 F C 1.087 176.836 175.800 -0.085 0.000 1.103 213 F CA -0.706 57.200 58.000 -0.157 0.000 1.045 213 F CB 1.320 40.087 39.000 -0.389 0.000 1.276 213 F HN -0.256 nan 8.300 nan 0.000 0.444 214 K N 2.650 123.086 120.400 0.060 0.000 1.980 214 K HA 0.050 4.376 4.320 0.009 0.000 0.208 214 K C -0.884 175.701 176.600 -0.026 0.000 1.043 214 K CA 1.174 57.481 56.287 0.033 0.000 0.938 214 K CB -1.048 31.503 32.500 0.085 0.000 0.724 214 K HN 0.344 nan 8.250 nan 0.000 0.438 215 P HA -0.099 nan 4.420 nan 0.000 0.199 215 P C 0.127 177.298 177.300 -0.215 0.000 1.146 215 P CA 1.299 64.144 63.100 -0.425 0.000 0.905 215 P CB 0.049 31.398 31.700 -0.585 0.000 0.737 216 N N -0.658 117.960 118.700 -0.137 0.000 2.790 216 N HA 0.166 4.911 4.740 0.009 0.000 0.256 216 N C -0.985 174.496 175.510 -0.048 0.000 1.409 216 N CA -0.296 52.698 53.050 -0.094 0.000 0.799 216 N CB 0.229 38.644 38.487 -0.120 0.000 1.170 216 N HN 0.065 nan 8.380 nan 0.000 0.507 217 Q N -0.032 119.767 119.800 -0.001 0.000 2.693 217 Q HA 0.456 4.801 4.340 0.009 0.000 0.306 217 Q C -1.420 174.623 176.000 0.071 0.000 0.969 217 Q CA -0.973 54.860 55.803 0.051 0.000 0.757 217 Q CB 2.349 31.168 28.738 0.135 0.000 1.494 217 Q HN 0.567 nan 8.270 nan 0.000 0.459 218 Q N -0.453 119.417 119.800 0.116 0.000 2.416 218 Q HA 0.777 5.122 4.340 0.009 0.000 0.281 218 Q C -1.479 174.623 176.000 0.170 0.000 1.067 218 Q CA -0.776 55.088 55.803 0.101 0.000 0.809 218 Q CB 2.527 31.284 28.738 0.032 0.000 1.418 218 Q HN 0.477 nan 8.270 nan 0.000 0.411 219 T N 0.966 115.616 114.554 0.161 0.000 2.912 219 T HA 0.530 4.886 4.350 0.009 0.000 0.299 219 T C -1.532 173.252 174.700 0.140 0.000 1.052 219 T CA -0.670 61.556 62.100 0.210 0.000 0.996 219 T CB 1.972 71.023 68.868 0.305 0.000 1.070 219 T HN 0.513 nan 8.240 nan 0.000 0.465 220 V N 3.508 123.501 119.914 0.132 0.000 2.604 220 V HA 0.783 4.908 4.120 0.009 0.000 0.305 220 V C -1.305 174.844 176.094 0.092 0.000 1.043 220 V CA -1.004 61.343 62.300 0.079 0.000 0.888 220 V CB 1.596 33.441 31.823 0.038 0.000 0.995 220 V HN 0.773 nan 8.190 nan 0.000 0.429 221 L N 7.442 128.695 121.223 0.050 0.000 2.262 221 L HA 0.571 4.917 4.340 0.009 0.000 0.288 221 L C -0.593 176.279 176.870 0.003 0.000 1.035 221 L CA 0.132 54.997 54.840 0.042 0.000 0.820 221 L CB 0.979 43.022 42.059 -0.028 0.000 1.204 221 L HN 0.637 nan 8.230 nan 0.000 0.424 222 L N 7.055 128.267 121.223 -0.018 0.000 2.418 222 L HA 0.349 4.694 4.340 0.009 0.000 0.265 222 L C -1.266 175.608 176.870 0.006 0.000 1.143 222 L CA -1.665 53.108 54.840 -0.113 0.000 0.809 222 L CB 0.542 42.418 42.059 -0.304 0.000 1.124 222 L HN 0.472 nan 8.230 nan 0.000 0.456 223 P HA -0.173 nan 4.420 nan 0.000 0.216 223 P C 0.841 178.202 177.300 0.101 0.000 1.150 223 P CA 1.081 64.232 63.100 0.085 0.000 0.843 223 P CB 0.249 32.017 31.700 0.113 0.000 0.787 224 E N -1.013 119.263 120.200 0.127 0.000 2.396 224 E HA -0.069 4.287 4.350 0.009 0.000 0.200 224 E C 1.220 177.892 176.600 0.119 0.000 1.023 224 E CA 1.000 57.473 56.400 0.121 0.000 0.857 224 E CB -0.685 29.092 29.700 0.128 0.000 0.775 224 E HN 0.192 nan 8.360 nan 0.000 0.525 225 S N -1.127 114.648 115.700 0.125 0.000 2.578 225 S HA 0.036 4.511 4.470 0.009 0.000 0.231 225 S C 1.440 176.152 174.600 0.187 0.000 0.994 225 S CA -0.298 58.013 58.200 0.185 0.000 0.956 225 S CB 0.011 63.353 63.200 0.236 0.000 0.870 225 S HN 0.502 nan 8.310 nan 0.000 0.494 226 C N 2.225 121.590 119.300 0.108 0.000 2.398 226 C HA -0.173 4.293 4.460 0.009 0.000 0.276 226 C C 2.638 177.663 174.990 0.058 0.000 1.222 226 C CA 1.418 60.468 59.018 0.053 0.000 1.746 226 C CB -0.828 26.939 27.740 0.045 0.000 2.039 226 C HN 0.461 nan 8.230 nan 0.000 0.470 227 Q N -0.345 119.520 119.800 0.108 0.000 2.079 227 Q HA -0.147 4.199 4.340 0.009 0.000 0.200 227 Q C 2.170 178.276 176.000 0.176 0.000 0.974 227 Q CA 1.807 57.670 55.803 0.100 0.000 0.840 227 Q CB -1.004 27.848 28.738 0.190 0.000 0.898 227 Q HN 0.844 nan 8.270 nan 0.000 0.430 228 H N 0.737 119.902 119.070 0.158 0.000 2.321 228 H HA -0.059 4.503 4.556 0.010 0.000 0.300 228 H C 2.078 177.522 175.328 0.194 0.000 1.087 228 H CA 1.116 57.288 56.048 0.207 0.000 1.319 228 H CB -0.185 29.716 29.762 0.232 0.000 1.379 228 H HN 0.188 nan 8.280 nan 0.000 0.501 229 L N 0.135 121.541 121.223 0.305 0.000 2.042 229 L HA -0.193 4.153 4.340 0.009 0.000 0.210 229 L C 2.646 179.485 176.870 -0.052 0.000 1.076 229 L CA 1.459 56.306 54.840 0.011 0.000 0.749 229 L CB -0.298 41.580 42.059 -0.303 0.000 0.893 229 L HN 0.246 nan 8.230 nan 0.000 0.432 230 I N -1.209 119.297 120.570 -0.105 0.000 2.500 230 I HA -0.230 3.946 4.170 0.009 0.000 0.252 230 I C 2.263 178.250 176.117 -0.217 0.000 1.142 230 I CA 1.307 62.491 61.300 -0.195 0.000 1.451 230 I CB -0.361 37.468 38.000 -0.285 0.000 1.093 230 I HN 0.243 nan 8.210 nan 0.000 0.430 231 H N -0.362 118.664 119.070 -0.074 0.000 2.556 231 H HA 0.145 4.706 4.556 0.008 0.000 0.268 231 H C 2.322 177.577 175.328 -0.122 0.000 0.996 231 H CA 0.961 56.945 56.048 -0.106 0.000 1.157 231 H CB -0.088 29.605 29.762 -0.114 0.000 1.355 231 H HN 0.442 nan 8.280 nan 0.000 0.597 232 S N 0.128 115.821 115.700 -0.012 0.000 2.461 232 S HA 0.010 4.485 4.470 0.009 0.000 0.228 232 S C 1.111 175.702 174.600 -0.015 0.000 1.005 232 S CA -0.144 58.039 58.200 -0.029 0.000 0.942 232 S CB -0.374 62.848 63.200 0.037 0.000 0.776 232 S HN 0.138 nan 8.310 nan 0.000 0.514 233 L N 2.285 123.494 121.223 -0.023 0.000 2.483 233 L HA 0.174 4.520 4.340 0.009 0.000 0.275 233 L C 1.160 178.026 176.870 -0.006 0.000 1.220 233 L CA -0.335 54.494 54.840 -0.019 0.000 0.833 233 L CB 0.028 42.067 42.059 -0.034 0.000 1.102 233 L HN 0.206 nan 8.230 nan 0.000 0.490 234 N N -0.243 118.466 118.700 0.015 0.000 2.236 234 N HA 0.054 4.800 4.740 0.009 0.000 0.196 234 N C -0.275 175.276 175.510 0.069 0.000 1.114 234 N CA 0.353 53.420 53.050 0.027 0.000 0.859 234 N CB 0.401 38.907 38.487 0.031 0.000 0.982 234 N HN 0.519 nan 8.380 nan 0.000 0.493 235 H N -0.175 118.877 119.070 -0.030 0.000 3.081 235 H HA 0.102 4.663 4.556 0.009 0.000 0.322 235 H C 0.712 176.015 175.328 -0.041 0.000 1.266 235 H CA -0.471 55.557 56.048 -0.033 0.000 1.279 235 H CB 1.194 30.939 29.762 -0.027 0.000 1.954 235 H HN -0.161 nan 8.280 nan 0.000 0.530 236 I N -0.352 120.321 120.570 0.172 0.000 2.916 236 I HA -0.046 4.130 4.170 0.009 0.000 0.267 236 I C 1.778 177.974 176.117 0.132 0.000 1.263 236 I CA 0.780 62.134 61.300 0.091 0.000 1.471 236 I CB -0.219 37.779 38.000 -0.003 0.000 1.089 236 I HN 0.102 nan 8.210 nan 0.000 0.468 237 K N 2.040 122.563 120.400 0.205 0.000 2.555 237 K HA -0.059 4.267 4.320 0.009 0.000 0.193 237 K C 1.256 177.875 176.600 0.031 0.000 1.032 237 K CA 0.672 56.994 56.287 0.058 0.000 1.004 237 K CB 0.097 32.586 32.500 -0.019 0.000 0.804 237 K HN 0.568 nan 8.250 nan 0.000 0.496 238 E N -0.101 120.124 120.200 0.041 0.000 2.400 238 E HA 0.072 4.428 4.350 0.009 0.000 0.195 238 E C 0.103 176.696 176.600 -0.011 0.000 1.012 238 E CA -0.055 56.350 56.400 0.009 0.000 0.875 238 E CB 0.345 30.050 29.700 0.009 0.000 0.859 238 E HN 0.210 nan 8.360 nan 0.000 0.498 239 I N 3.518 124.082 120.570 -0.011 0.000 2.436 239 I HA 0.054 4.230 4.170 0.009 0.000 0.289 239 I C -2.245 173.860 176.117 -0.020 0.000 1.083 239 I CA -2.080 59.204 61.300 -0.027 0.000 1.372 239 I CB 0.326 38.305 38.000 -0.035 0.000 1.408 239 I HN -0.298 nan 8.210 nan 0.000 0.516 240 P HA -0.028 nan 4.420 nan 0.000 0.256 240 P C 0.823 178.113 177.300 -0.016 0.000 1.173 240 P CA 0.878 63.968 63.100 -0.018 0.000 0.768 240 P CB 0.449 32.136 31.700 -0.021 0.000 0.758 241 G N 3.256 112.050 108.800 -0.009 0.000 2.391 241 G HA2 -0.182 3.783 3.960 0.009 0.000 0.204 241 G HA3 -0.182 3.783 3.960 0.009 0.000 0.204 241 G C 0.037 174.934 174.900 -0.006 0.000 1.012 241 G CA -0.496 44.598 45.100 -0.010 0.000 0.651 241 G HN 0.475 nan 8.290 nan 0.000 0.494 242 I N 2.958 123.525 120.570 -0.005 0.000 2.291 242 I HA 0.549 4.725 4.170 0.009 0.000 0.290 242 I C 1.248 177.370 176.117 0.009 0.000 1.050 242 I CA -0.011 61.287 61.300 -0.002 0.000 1.245 242 I CB 1.076 39.074 38.000 -0.004 0.000 1.405 242 I HN 0.248 nan 8.210 nan 0.000 0.478 243 G N 3.461 112.270 108.800 0.014 0.000 2.583 243 G HA2 0.062 4.028 3.960 0.009 0.000 0.280 243 G HA3 0.062 4.028 3.960 0.009 0.000 0.280 243 G C 0.343 175.285 174.900 0.071 0.000 1.376 243 G CA -0.219 44.908 45.100 0.044 0.000 1.043 243 G HN 0.548 nan 8.290 nan 0.000 0.538 244 Y N 0.821 121.098 120.300 -0.037 0.000 2.151 244 Y HA -0.198 4.358 4.550 0.009 0.000 0.284 244 Y C 3.023 178.901 175.900 -0.038 0.000 1.166 244 Y CA 3.087 61.161 58.100 -0.043 0.000 1.163 244 Y CB -0.505 37.932 38.460 -0.039 0.000 0.974 244 Y HN 0.532 nan 8.280 nan 0.000 0.511 245 K N -0.263 120.088 120.400 -0.082 0.000 1.965 245 K HA -0.126 4.199 4.320 0.009 0.000 0.214 245 K C 2.147 178.660 176.600 -0.146 0.000 1.042 245 K CA 2.344 58.532 56.287 -0.164 0.000 0.950 245 K CB -2.032 30.431 32.500 -0.060 0.000 0.733 245 K HN 0.550 nan 8.250 nan 0.000 0.441 246 T N -0.922 113.585 114.554 -0.079 0.000 2.760 246 T HA -0.129 4.226 4.350 0.009 0.000 0.269 246 T C 2.183 176.832 174.700 -0.084 0.000 1.047 246 T CA 2.095 64.151 62.100 -0.072 0.000 1.139 246 T CB -0.787 68.054 68.868 -0.046 0.000 0.855 246 T HN 0.667 nan 8.240 nan 0.000 0.471 247 A N 2.459 125.228 122.820 -0.085 0.000 1.865 247 A HA -0.127 4.198 4.320 0.009 0.000 0.217 247 A C 2.476 179.999 177.584 -0.100 0.000 1.191 247 A CA 1.683 53.679 52.037 -0.067 0.000 0.623 247 A CB -0.489 18.469 19.000 -0.070 0.000 0.826 247 A HN 0.386 nan 8.150 nan 0.000 0.444 248 K N -0.290 119.993 120.400 -0.195 0.000 2.097 248 K HA -0.091 4.234 4.320 0.009 0.000 0.205 248 K C 2.100 178.621 176.600 -0.132 0.000 1.050 248 K CA 1.311 57.484 56.287 -0.189 0.000 0.938 248 K CB -1.215 31.111 32.500 -0.290 0.000 0.718 248 K HN 0.618 nan 8.250 nan 0.000 0.442 249 C N 0.934 120.157 119.300 -0.129 0.000 2.429 249 C HA -0.037 4.428 4.460 0.009 0.000 0.277 249 C C 2.818 177.741 174.990 -0.111 0.000 1.262 249 C CA 0.383 59.339 59.018 -0.103 0.000 1.733 249 C CB -1.020 26.666 27.740 -0.089 0.000 2.010 249 C HN 0.358 nan 8.230 nan 0.000 0.483 250 L N 0.584 121.735 121.223 -0.120 0.000 2.131 250 L HA -0.153 4.193 4.340 0.009 0.000 0.210 250 L C 2.613 179.387 176.870 -0.160 0.000 1.092 250 L CA 1.440 56.175 54.840 -0.174 0.000 0.759 250 L CB -0.644 41.321 42.059 -0.157 0.000 0.903 250 L HN 0.450 nan 8.230 nan 0.000 0.435 251 E N 0.166 120.317 120.200 -0.082 0.000 2.051 251 E HA -0.242 4.114 4.350 0.009 0.000 0.192 251 E C 2.302 178.868 176.600 -0.057 0.000 0.991 251 E CA 1.161 57.532 56.400 -0.047 0.000 0.799 251 E CB -0.246 29.447 29.700 -0.012 0.000 0.748 251 E HN 0.501 nan 8.360 nan 0.000 0.449 252 A N 0.678 123.460 122.820 -0.062 0.000 2.084 252 A HA -0.168 4.158 4.320 0.009 0.000 0.221 252 A C 1.769 179.334 177.584 -0.032 0.000 1.161 252 A CA 1.202 53.214 52.037 -0.043 0.000 0.653 252 A CB -0.280 18.693 19.000 -0.045 0.000 0.802 252 A HN 0.110 nan 8.150 nan 0.000 0.457 253 L N -1.575 119.606 121.223 -0.070 0.000 2.700 253 L HA 0.378 4.724 4.340 0.009 0.000 0.234 253 L C 1.639 178.503 176.870 -0.010 0.000 1.156 253 L CA 0.934 55.752 54.840 -0.038 0.000 0.946 253 L CB 0.076 42.056 42.059 -0.132 0.000 1.216 253 L HN 0.476 nan 8.230 nan 0.000 0.493 254 G N -0.010 108.775 108.800 -0.025 0.000 2.234 254 G HA2 -0.300 3.665 3.960 0.009 0.000 0.260 254 G HA3 -0.300 3.665 3.960 0.009 0.000 0.260 254 G C 0.499 175.372 174.900 -0.046 0.000 0.987 254 G CA 0.028 45.130 45.100 0.004 0.000 0.625 254 G HN 0.302 nan 8.290 nan 0.000 0.532 255 I N 2.181 122.648 120.570 -0.172 0.000 2.471 255 I HA 0.169 4.345 4.170 0.009 0.000 0.294 255 I C 1.076 177.083 176.117 -0.183 0.000 1.123 255 I CA -0.136 61.037 61.300 -0.213 0.000 1.336 255 I CB 0.287 38.044 38.000 -0.405 0.000 1.430 255 I HN 0.141 nan 8.210 nan 0.000 0.533 256 N N 3.117 121.701 118.700 -0.193 0.000 2.564 256 N HA 0.026 4.772 4.740 0.009 0.000 0.202 256 N C 0.628 175.818 175.510 -0.533 0.000 1.052 256 N CA 0.271 53.108 53.050 -0.355 0.000 0.872 256 N CB 0.406 38.767 38.487 -0.210 0.000 1.303 256 N HN 0.585 nan 8.380 nan 0.000 0.440 257 S N 0.170 115.700 115.700 -0.283 0.000 2.693 257 S HA 0.332 4.808 4.470 0.009 0.000 0.276 257 S C 1.587 176.085 174.600 -0.169 0.000 1.192 257 S CA -0.728 57.342 58.200 -0.218 0.000 0.994 257 S CB 1.724 64.855 63.200 -0.115 0.000 1.012 257 S HN -0.124 nan 8.310 nan 0.000 0.550 258 V N 1.255 121.099 119.914 -0.118 0.000 2.469 258 V HA -0.152 3.973 4.120 0.009 0.000 0.251 258 V C 2.845 178.882 176.094 -0.095 0.000 1.064 258 V CA 2.215 64.443 62.300 -0.119 0.000 1.066 258 V CB -1.075 30.667 31.823 -0.135 0.000 0.667 258 V HN 0.917 nan 8.190 nan 0.000 0.461 259 R N -0.102 120.404 120.500 0.011 0.000 2.092 259 R HA -0.156 4.190 4.340 0.009 0.000 0.231 259 R C 2.092 178.375 176.300 -0.029 0.000 1.119 259 R CA 1.693 57.806 56.100 0.022 0.000 0.970 259 R CB -0.274 30.032 30.300 0.009 0.000 0.864 259 R HN 0.525 nan 8.270 nan 0.000 0.440 260 D N 0.737 121.118 120.400 -0.031 0.000 2.104 260 D HA -0.207 4.438 4.640 0.009 0.000 0.194 260 D C 1.846 178.171 176.300 0.041 0.000 0.994 260 D CA 1.094 55.103 54.000 0.014 0.000 0.830 260 D CB -0.221 40.561 40.800 -0.029 0.000 0.959 260 D HN 0.175 nan 8.370 nan 0.000 0.452 261 L N 1.193 122.387 121.223 -0.049 0.000 2.046 261 L HA -0.171 4.175 4.340 0.009 0.000 0.208 261 L C 2.216 179.075 176.870 -0.018 0.000 1.077 261 L CA 1.650 56.461 54.840 -0.049 0.000 0.747 261 L CB -0.705 41.288 42.059 -0.109 0.000 0.896 261 L HN -0.008 nan 8.230 nan 0.000 0.432 262 Q N -0.862 118.841 119.800 -0.161 0.000 2.061 262 Q HA -0.200 4.146 4.340 0.009 0.000 0.204 262 Q C 1.770 177.786 176.000 0.027 0.000 0.984 262 Q CA 2.439 58.038 55.803 -0.340 0.000 0.846 262 Q CB -0.400 27.939 28.738 -0.665 0.000 0.902 262 Q HN 0.743 nan 8.270 nan 0.000 0.421 263 T N -2.271 112.318 114.554 0.058 0.000 3.129 263 T HA 0.075 4.431 4.350 0.009 0.000 0.251 263 T C 0.383 175.164 174.700 0.136 0.000 1.117 263 T CA -0.360 61.806 62.100 0.110 0.000 1.034 263 T CB -0.167 68.739 68.868 0.065 0.000 0.968 263 T HN 0.013 nan 8.240 nan 0.000 0.526 264 F N 2.911 122.871 119.950 0.016 0.000 2.485 264 F HA 0.433 4.966 4.527 0.009 0.000 0.327 264 F C 0.900 176.719 175.800 0.031 0.000 1.203 264 F CA -0.641 57.367 58.000 0.014 0.000 1.295 264 F CB 0.795 39.796 39.000 0.001 0.000 1.191 264 F HN 0.059 nan 8.300 nan 0.000 0.588 265 S N 4.309 119.692 115.700 -0.528 0.000 2.481 265 S HA 0.237 4.713 4.470 0.009 0.000 0.276 265 S C -1.727 172.885 174.600 0.019 0.000 1.247 265 S CA -1.278 56.781 58.200 -0.235 0.000 1.053 265 S CB 0.885 63.878 63.200 -0.344 0.000 0.925 265 S HN 0.410 nan 8.310 nan 0.000 0.491 266 P HA -0.139 nan 4.420 nan 0.000 0.214 266 P C 1.363 178.702 177.300 0.067 0.000 1.163 266 P CA 1.261 64.409 63.100 0.081 0.000 0.883 266 P CB 0.111 31.841 31.700 0.052 0.000 0.788 267 K N -0.218 120.199 120.400 0.027 0.000 2.020 267 K HA -0.148 4.178 4.320 0.009 0.000 0.212 267 K C 2.108 178.737 176.600 0.048 0.000 1.050 267 K CA 1.536 57.837 56.287 0.024 0.000 0.929 267 K CB -1.327 31.173 32.500 -0.000 0.000 0.714 267 K HN 0.275 nan 8.250 nan 0.000 0.443 268 I N 0.749 121.349 120.570 0.050 0.000 2.493 268 I HA -0.214 3.962 4.170 0.009 0.000 0.254 268 I C 2.360 178.598 176.117 0.201 0.000 1.160 268 I CA 0.469 61.830 61.300 0.101 0.000 1.445 268 I CB -0.219 37.823 38.000 0.071 0.000 1.086 268 I HN 0.005 nan 8.210 nan 0.000 0.433 269 L N 0.796 122.167 121.223 0.245 0.000 2.127 269 L HA -0.063 4.282 4.340 0.009 0.000 0.203 269 L C 2.391 179.323 176.870 0.103 0.000 1.080 269 L CA 1.667 56.632 54.840 0.209 0.000 0.768 269 L CB -0.530 41.681 42.059 0.252 0.000 0.924 269 L HN 0.122 nan 8.230 nan 0.000 0.444 270 E N 0.263 120.517 120.200 0.089 0.000 2.049 270 E HA -0.247 4.109 4.350 0.009 0.000 0.198 270 E C 1.208 177.834 176.600 0.043 0.000 1.007 270 E CA 1.898 58.330 56.400 0.054 0.000 0.809 270 E CB -0.082 29.645 29.700 0.043 0.000 0.749 270 E HN 0.381 nan 8.360 nan 0.000 0.450 271 K N 0.958 121.386 120.400 0.047 0.000 3.192 271 K HA 0.107 4.433 4.320 0.009 0.000 0.269 271 K C 0.481 177.105 176.600 0.039 0.000 1.270 271 K CA 0.682 56.991 56.287 0.037 0.000 1.249 271 K CB 0.030 32.548 32.500 0.030 0.000 1.528 271 K HN 0.257 nan 8.250 nan 0.000 0.360 272 E N -1.044 119.177 120.200 0.036 0.000 2.490 272 E HA 0.240 4.596 4.350 0.009 0.000 0.184 272 E C 0.606 177.212 176.600 0.010 0.000 0.927 272 E CA 0.214 56.630 56.400 0.027 0.000 1.387 272 E CB 0.346 30.074 29.700 0.046 0.000 1.570 272 E HN 0.342 nan 8.360 nan 0.000 0.762 273 L N -0.535 120.695 121.223 0.012 0.000 3.284 273 L HA 0.555 4.901 4.340 0.009 0.000 0.294 273 L C 0.511 177.384 176.870 0.005 0.000 1.183 273 L CA 0.092 54.933 54.840 0.001 0.000 1.056 273 L CB 1.659 43.715 42.059 -0.005 0.000 1.513 273 L HN 0.203 nan 8.230 nan 0.000 0.601 274 G N 0.675 109.482 108.800 0.012 0.000 2.697 274 G HA2 -0.190 3.775 3.960 0.009 0.000 0.686 274 G HA3 -0.190 3.775 3.960 0.009 0.000 0.686 274 G C 0.158 175.067 174.900 0.014 0.000 1.179 274 G CA -0.204 44.903 45.100 0.012 0.000 0.765 274 G HN 0.043 nan 8.290 nan 0.000 0.649 275 I N 0.674 121.252 120.570 0.014 0.000 2.502 275 I HA -0.179 3.997 4.170 0.009 0.000 0.258 275 I C 2.487 178.612 176.117 0.013 0.000 1.172 275 I CA 2.598 63.908 61.300 0.016 0.000 1.430 275 I CB 0.001 38.009 38.000 0.012 0.000 1.086 275 I HN 0.714 nan 8.210 nan 0.000 0.440 276 S N -0.400 115.306 115.700 0.009 0.000 2.311 276 S HA -0.127 4.349 4.470 0.009 0.000 0.209 276 S C 1.978 176.582 174.600 0.007 0.000 1.029 276 S CA 1.403 59.607 58.200 0.006 0.000 0.968 276 S CB -0.484 62.719 63.200 0.004 0.000 0.946 276 S HN 0.273 nan 8.310 nan 0.000 0.450 277 V N 2.490 122.406 119.914 0.004 0.000 2.363 277 V HA -0.271 3.855 4.120 0.009 0.000 0.254 277 V C 2.721 178.819 176.094 0.006 0.000 1.074 277 V CA 2.202 64.503 62.300 0.002 0.000 1.069 277 V CB -1.340 30.481 31.823 -0.003 0.000 0.659 277 V HN 0.653 nan 8.190 nan 0.000 0.455 278 A N -1.546 121.283 122.820 0.014 0.000 1.911 278 A HA -0.148 4.177 4.320 0.009 0.000 0.212 278 A C 2.190 179.797 177.584 0.038 0.000 1.189 278 A CA 1.311 53.365 52.037 0.028 0.000 0.639 278 A CB -0.340 18.684 19.000 0.041 0.000 0.839 278 A HN 0.539 nan 8.150 nan 0.000 0.449 279 Q N -0.718 119.101 119.800 0.031 0.000 2.331 279 Q HA -0.038 4.308 4.340 0.009 0.000 0.203 279 Q C 2.153 178.172 176.000 0.032 0.000 0.944 279 Q CA 0.913 56.736 55.803 0.034 0.000 0.892 279 Q CB 0.017 28.768 28.738 0.021 0.000 0.983 279 Q HN 0.670 nan 8.270 nan 0.000 0.482 280 R N 0.610 121.123 120.500 0.022 0.000 2.066 280 R HA -0.043 4.302 4.340 0.009 0.000 0.224 280 R C 2.277 178.592 176.300 0.025 0.000 1.122 280 R CA 1.237 57.347 56.100 0.017 0.000 0.974 280 R CB -0.285 30.017 30.300 0.004 0.000 0.871 280 R HN 0.433 nan 8.270 nan 0.000 0.435 281 I N -1.177 119.406 120.570 0.021 0.000 2.830 281 I HA -0.078 4.097 4.170 0.009 0.000 0.263 281 I C 2.178 178.317 176.117 0.036 0.000 1.230 281 I CA 1.061 62.369 61.300 0.014 0.000 1.480 281 I CB -0.282 37.715 38.000 -0.004 0.000 1.095 281 I HN 0.273 nan 8.210 nan 0.000 0.455 282 Q N 1.492 121.335 119.800 0.071 0.000 2.083 282 Q HA -0.131 4.215 4.340 0.009 0.000 0.198 282 Q C 2.053 178.192 176.000 0.231 0.000 0.969 282 Q CA 1.019 56.904 55.803 0.136 0.000 0.838 282 Q CB 0.164 29.000 28.738 0.163 0.000 0.900 282 Q HN 0.355 nan 8.270 nan 0.000 0.436 283 K N 0.589 121.087 120.400 0.163 0.000 2.063 283 K HA -0.137 4.189 4.320 0.009 0.000 0.208 283 K C 2.079 178.772 176.600 0.156 0.000 1.048 283 K CA 1.002 57.388 56.287 0.164 0.000 0.928 283 K CB -0.495 32.042 32.500 0.062 0.000 0.713 283 K HN 0.328 nan 8.250 nan 0.000 0.442 284 L N 1.497 122.766 121.223 0.076 0.000 2.079 284 L HA -0.194 4.151 4.340 0.009 0.000 0.210 284 L C 2.568 179.441 176.870 0.005 0.000 1.081 284 L CA 1.630 56.488 54.840 0.029 0.000 0.752 284 L CB -0.754 41.304 42.059 -0.001 0.000 0.896 284 L HN 0.253 nan 8.230 nan 0.000 0.433 285 S N -0.349 115.345 115.700 -0.010 0.000 2.442 285 S HA -0.155 4.320 4.470 0.009 0.000 0.236 285 S C 1.633 176.074 174.600 -0.264 0.000 1.007 285 S CA 0.934 59.044 58.200 -0.151 0.000 0.965 285 S CB -0.582 62.498 63.200 -0.200 0.000 0.773 285 S HN 0.360 nan 8.310 nan 0.000 0.504 286 F N 1.846 121.758 119.950 -0.063 0.000 2.789 286 F HA 0.371 4.904 4.527 0.010 0.000 0.300 286 F C 2.086 177.841 175.800 -0.075 0.000 1.132 286 F CA 0.282 58.242 58.000 -0.066 0.000 1.404 286 F CB -0.172 38.810 39.000 -0.030 0.000 1.114 286 F HN 0.423 nan 8.300 nan 0.000 0.584 287 G N 0.475 109.308 108.800 0.055 0.000 2.157 287 G HA2 -0.285 3.680 3.960 0.009 0.000 0.248 287 G HA3 -0.285 3.680 3.960 0.009 0.000 0.248 287 G C 0.082 175.004 174.900 0.037 0.000 0.979 287 G CA -0.213 44.897 45.100 0.018 0.000 0.650 287 G HN 0.372 nan 8.290 nan 0.000 0.529 288 E N 0.398 120.639 120.200 0.069 0.000 2.249 288 E HA 0.545 4.901 4.350 0.009 0.000 0.280 288 E C -0.694 175.915 176.600 0.015 0.000 1.016 288 E CA -0.308 56.115 56.400 0.039 0.000 0.830 288 E CB 1.220 30.944 29.700 0.039 0.000 1.081 288 E HN 0.257 nan 8.360 nan 0.000 0.395 289 D N 2.292 122.688 120.400 -0.007 0.000 2.301 289 D HA 0.034 4.680 4.640 0.009 0.000 0.203 289 D C -0.757 175.521 176.300 -0.037 0.000 1.300 289 D CA -0.510 53.475 54.000 -0.025 0.000 0.899 289 D CB 0.172 40.948 40.800 -0.040 0.000 1.597 289 D HN 0.380 nan 8.370 nan 0.000 0.538 290 N N 1.406 120.085 118.700 -0.035 0.000 2.280 290 N HA 0.054 4.800 4.740 0.009 0.000 0.192 290 N C -0.158 175.323 175.510 -0.048 0.000 1.109 290 N CA -0.117 52.911 53.050 -0.036 0.000 0.855 290 N CB 0.192 38.663 38.487 -0.026 0.000 0.974 290 N HN 0.261 nan 8.380 nan 0.000 0.482 291 S N 1.268 116.929 115.700 -0.065 0.000 2.563 291 S HA 0.145 4.621 4.470 0.009 0.000 0.294 291 S C -2.073 172.471 174.600 -0.094 0.000 1.279 291 S CA -1.010 57.143 58.200 -0.079 0.000 1.069 291 S CB 0.194 63.334 63.200 -0.100 0.000 0.828 291 S HN 0.264 nan 8.310 nan 0.000 0.497 292 P HA 0.238 nan 4.420 nan 0.000 0.277 292 P C -0.605 176.643 177.300 -0.087 0.000 1.240 292 P CA -0.716 62.346 63.100 -0.063 0.000 0.798 292 P CB 0.773 32.451 31.700 -0.036 0.000 0.979 293 V N 3.969 123.842 119.914 -0.069 0.000 2.439 293 V HA 0.028 4.154 4.120 0.009 0.000 0.271 293 V C 0.920 177.003 176.094 -0.019 0.000 1.040 293 V CA 0.045 62.308 62.300 -0.061 0.000 1.002 293 V CB -0.259 31.568 31.823 0.006 0.000 1.000 293 V HN 0.374 nan 8.190 nan 0.000 0.477 294 I N 5.205 125.764 120.570 -0.019 0.000 2.499 294 I HA 0.270 4.446 4.170 0.009 0.000 0.296 294 I C 0.289 176.425 176.117 0.031 0.000 0.992 294 I CA -0.627 60.676 61.300 0.005 0.000 1.297 294 I CB 1.514 39.514 38.000 0.000 0.000 1.410 294 I HN 0.466 nan 8.210 nan 0.000 0.507 295 L N 4.650 125.893 121.223 0.033 0.000 2.500 295 L HA 0.048 4.394 4.340 0.009 0.000 0.272 295 L C 1.279 178.179 176.870 0.049 0.000 1.149 295 L CA 0.309 55.176 54.840 0.045 0.000 0.897 295 L CB 0.752 42.834 42.059 0.038 0.000 1.178 295 L HN 0.684 nan 8.230 nan 0.000 0.473 296 S N 3.087 118.825 115.700 0.063 0.000 2.425 296 S HA 0.103 4.579 4.470 0.009 0.000 0.225 296 S C 1.153 175.796 174.600 0.072 0.000 1.024 296 S CA 0.479 58.721 58.200 0.069 0.000 0.951 296 S CB -0.154 63.095 63.200 0.081 0.000 0.796 296 S HN 1.107 nan 8.310 nan 0.000 0.498 297 G N 2.208 111.055 108.800 0.078 0.000 2.582 297 G HA2 -0.263 3.703 3.960 0.009 0.000 0.300 297 G HA3 -0.263 3.703 3.960 0.009 0.000 0.300 297 G C -2.684 172.263 174.900 0.079 0.000 1.300 297 G CA -0.205 44.938 45.100 0.071 0.000 0.959 297 G HN 0.400 nan 8.290 nan 0.000 0.548 298 P HA 0.430 nan 4.420 nan 0.000 0.274 298 P C -2.255 175.037 177.300 -0.013 0.000 1.237 298 P CA -1.072 62.017 63.100 -0.018 0.000 0.793 298 P CB 0.119 31.813 31.700 -0.009 0.000 0.977 299 P HA 0.091 nan 4.420 nan 0.000 0.270 299 P C 0.447 177.684 177.300 -0.106 0.000 1.223 299 P CA 0.078 63.093 63.100 -0.141 0.000 0.785 299 P CB 0.333 31.749 31.700 -0.474 0.000 0.923 300 Q N -0.243 119.524 119.800 -0.056 0.000 2.319 300 Q HA 0.146 4.492 4.340 0.009 0.000 0.202 300 Q C 0.172 176.185 176.000 0.021 0.000 0.896 300 Q CA 0.477 56.284 55.803 0.007 0.000 0.942 300 Q CB 0.046 28.799 28.738 0.024 0.000 1.083 300 Q HN 0.609 nan 8.270 nan 0.000 0.510 301 S N -0.916 114.731 115.700 -0.090 0.000 2.611 301 S HA 0.729 5.205 4.470 0.009 0.000 0.268 301 S C -1.140 173.352 174.600 -0.179 0.000 1.156 301 S CA -0.906 57.313 58.200 0.032 0.000 0.817 301 S CB 0.993 64.240 63.200 0.080 0.000 1.122 301 S HN 0.029 nan 8.310 nan 0.000 0.466 302 F N 1.253 121.302 119.950 0.165 0.000 2.607 302 F HA 0.723 5.255 4.527 0.010 0.000 0.322 302 F C 0.116 176.038 175.800 0.203 0.000 1.176 302 F CA -0.126 57.973 58.000 0.165 0.000 0.977 302 F CB 2.420 41.495 39.000 0.125 0.000 1.242 302 F HN 0.980 nan 8.300 nan 0.000 0.465 303 S N 1.990 117.874 115.700 0.307 0.000 2.588 303 S HA 0.819 5.295 4.470 0.009 0.000 0.275 303 S C -1.531 173.181 174.600 0.187 0.000 1.130 303 S CA -0.912 57.431 58.200 0.238 0.000 0.855 303 S CB 2.924 66.218 63.200 0.156 0.000 1.116 303 S HN 0.483 nan 8.310 nan 0.000 0.472 304 E N 0.444 120.731 120.200 0.145 0.000 2.312 304 E HA 0.531 4.887 4.350 0.009 0.000 0.267 304 E C -1.275 175.355 176.600 0.051 0.000 0.894 304 E CA -0.577 55.882 56.400 0.099 0.000 0.773 304 E CB 2.584 32.342 29.700 0.096 0.000 1.241 304 E HN 0.788 nan 8.360 nan 0.000 0.432 305 E N 1.254 121.464 120.200 0.017 0.000 2.290 305 E HA 0.263 4.619 4.350 0.009 0.000 0.274 305 E C -1.676 174.876 176.600 -0.080 0.000 0.889 305 E CA -0.505 55.876 56.400 -0.032 0.000 0.760 305 E CB 1.679 31.363 29.700 -0.027 0.000 1.206 305 E HN 0.213 nan 8.360 nan 0.000 0.419 306 D N 1.174 121.479 120.400 -0.159 0.000 2.342 306 D HA 0.419 5.065 4.640 0.009 0.000 0.243 306 D C -1.448 174.489 176.300 -0.604 0.000 1.019 306 D CA -0.256 53.584 54.000 -0.266 0.000 0.864 306 D CB 2.253 42.953 40.800 -0.166 0.000 1.315 306 D HN 0.227 nan 8.370 nan 0.000 0.468 307 S N 1.167 116.533 115.700 -0.556 0.000 2.513 307 S HA 0.766 5.242 4.470 0.009 0.000 0.299 307 S C -1.515 172.801 174.600 -0.474 0.000 1.087 307 S CA -0.601 57.221 58.200 -0.630 0.000 1.012 307 S CB 0.296 63.350 63.200 -0.243 0.000 1.044 307 S HN 0.299 nan 8.310 nan 0.000 0.485 308 F N 1.858 121.829 119.950 0.036 0.000 3.508 308 F HA 0.425 4.958 4.527 0.010 0.000 0.414 308 F C -0.587 175.240 175.800 0.045 0.000 1.119 308 F CA -1.560 56.465 58.000 0.042 0.000 1.383 308 F CB -0.697 38.320 39.000 0.028 0.000 2.460 308 F HN 0.202 nan 8.300 nan 0.000 0.737 309 K N 3.345 123.919 120.400 0.290 0.000 2.447 309 K HA 0.134 4.459 4.320 0.009 0.000 0.281 309 K C 0.671 177.379 176.600 0.181 0.000 1.031 309 K CA 0.398 56.813 56.287 0.214 0.000 1.019 309 K CB 0.504 33.081 32.500 0.127 0.000 0.918 309 K HN 0.841 nan 8.250 nan 0.000 0.476 310 K N -0.250 120.238 120.400 0.147 0.000 3.587 310 K HA -0.207 4.118 4.320 0.009 0.000 0.294 310 K C 0.781 177.399 176.600 0.030 0.000 1.279 310 K CA 1.199 57.532 56.287 0.076 0.000 1.004 310 K CB -2.151 30.383 32.500 0.058 0.000 1.276 310 K HN 0.595 nan 8.250 nan 0.000 0.459 311 C N 1.366 120.675 119.300 0.015 0.000 2.594 311 C HA 0.099 4.565 4.460 0.009 0.000 0.265 311 C C 1.441 176.253 174.990 -0.296 0.000 1.351 311 C CA 0.199 59.143 59.018 -0.123 0.000 1.744 311 C CB -0.161 27.511 27.740 -0.113 0.000 1.890 311 C HN 0.502 nan 8.230 nan 0.000 0.551 312 S N 1.176 116.674 115.700 -0.338 0.000 2.485 312 S HA 0.172 4.647 4.470 0.009 0.000 0.312 312 S C 1.426 175.958 174.600 -0.113 0.000 1.102 312 S CA 0.274 58.273 58.200 -0.335 0.000 1.066 312 S CB 0.407 63.452 63.200 -0.258 0.000 1.102 312 S HN 0.663 nan 8.310 nan 0.000 0.519 313 S N 4.354 120.000 115.700 -0.089 0.000 2.359 313 S HA -0.116 4.360 4.470 0.009 0.000 0.223 313 S C 0.490 175.095 174.600 0.008 0.000 1.039 313 S CA 1.459 59.641 58.200 -0.030 0.000 1.042 313 S CB -0.621 62.563 63.200 -0.026 0.000 0.915 313 S HN 0.913 nan 8.310 nan 0.000 0.439 314 E N -1.557 118.672 120.200 0.048 0.000 3.496 314 E HA -0.048 4.308 4.350 0.009 0.000 0.355 314 E C 0.048 176.686 176.600 0.064 0.000 0.811 314 E CA 0.366 56.831 56.400 0.108 0.000 1.269 314 E CB -1.714 28.020 29.700 0.057 0.000 1.591 314 E HN 0.779 nan 8.360 nan 0.000 0.380 315 V N -2.432 117.535 119.914 0.089 0.000 3.079 315 V HA 0.167 4.293 4.120 0.009 0.000 0.231 315 V C 1.489 177.638 176.094 0.093 0.000 1.692 315 V CA 1.035 63.383 62.300 0.081 0.000 1.037 315 V CB -0.293 31.530 31.823 0.000 0.000 1.015 315 V HN 0.108 nan 8.190 nan 0.000 0.431 316 E N 0.687 120.912 120.200 0.042 0.000 2.338 316 E HA 0.500 4.856 4.350 0.009 0.000 0.197 316 E C 1.243 177.848 176.600 0.008 0.000 1.007 316 E CA 1.359 57.769 56.400 0.016 0.000 0.849 316 E CB -0.233 29.459 29.700 -0.014 0.000 0.774 316 E HN 2.252 nan 8.360 nan 0.000 0.506 317 A N 0.486 123.318 122.820 0.020 0.000 2.736 317 A HA 0.550 4.875 4.320 0.009 0.000 0.335 317 A C 0.885 178.469 177.584 -0.000 0.000 1.446 317 A CA 0.288 52.296 52.037 -0.048 0.000 1.028 317 A CB 0.055 18.933 19.000 -0.202 0.000 1.154 317 A HN 0.312 nan 8.150 nan 0.000 0.507 318 K N 1.085 121.492 120.400 0.010 0.000 2.620 318 K HA 0.041 4.366 4.320 0.009 0.000 0.208 318 K C 0.411 177.005 176.600 -0.009 0.000 1.582 318 K CA 0.516 56.792 56.287 -0.018 0.000 1.083 318 K CB -0.068 32.513 32.500 0.135 0.000 1.420 318 K HN 0.411 nan 8.250 nan 0.000 0.582 319 N N 1.940 120.648 118.700 0.013 0.000 2.149 319 N HA -0.132 4.614 4.740 0.009 0.000 0.188 319 N C 1.204 176.727 175.510 0.022 0.000 1.019 319 N CA 1.453 54.514 53.050 0.018 0.000 0.857 319 N CB 0.040 38.538 38.487 0.017 0.000 0.997 319 N HN 0.158 nan 8.380 nan 0.000 0.426 320 K N 0.935 121.351 120.400 0.028 0.000 2.074 320 K HA -0.092 4.234 4.320 0.009 0.000 0.209 320 K C 1.947 178.574 176.600 0.045 0.000 1.048 320 K CA 0.949 57.282 56.287 0.077 0.000 0.926 320 K CB -0.677 31.928 32.500 0.175 0.000 0.713 320 K HN 0.361 nan 8.250 nan 0.000 0.444 321 I N 1.422 121.987 120.570 -0.007 0.000 2.286 321 I HA -0.251 3.925 4.170 0.009 0.000 0.248 321 I C 2.098 178.220 176.117 0.008 0.000 1.115 321 I CA 1.284 62.566 61.300 -0.030 0.000 1.392 321 I CB -0.306 37.627 38.000 -0.112 0.000 1.065 321 I HN 0.271 nan 8.210 nan 0.000 0.418 322 E N 0.486 120.696 120.200 0.017 0.000 2.152 322 E HA -0.172 4.183 4.350 0.009 0.000 0.192 322 E C 1.957 178.578 176.600 0.035 0.000 0.983 322 E CA 0.635 57.053 56.400 0.030 0.000 0.818 322 E CB -0.042 29.675 29.700 0.028 0.000 0.758 322 E HN 0.496 nan 8.360 nan 0.000 0.467 323 E N 1.192 121.414 120.200 0.036 0.000 2.021 323 E HA -0.208 4.147 4.350 0.009 0.000 0.200 323 E C 2.382 179.008 176.600 0.042 0.000 1.015 323 E CA 1.038 57.461 56.400 0.037 0.000 0.824 323 E CB -0.362 29.365 29.700 0.046 0.000 0.762 323 E HN 0.256 nan 8.360 nan 0.000 0.454 324 L N 0.514 121.766 121.223 0.049 0.000 2.021 324 L HA -0.263 4.083 4.340 0.009 0.000 0.215 324 L C 2.681 179.605 176.870 0.090 0.000 1.074 324 L CA 0.920 55.798 54.840 0.063 0.000 0.760 324 L CB -0.615 41.480 42.059 0.059 0.000 0.889 324 L HN 0.109 nan 8.230 nan 0.000 0.433 325 L N -0.155 121.126 121.223 0.096 0.000 2.079 325 L HA -0.185 4.161 4.340 0.009 0.000 0.210 325 L C 2.776 179.688 176.870 0.070 0.000 1.081 325 L CA 1.947 56.865 54.840 0.131 0.000 0.752 325 L CB -1.141 40.992 42.059 0.122 0.000 0.896 325 L HN 0.214 nan 8.230 nan 0.000 0.433 326 A N -1.069 121.776 122.820 0.042 0.000 1.849 326 A HA -0.269 4.056 4.320 0.009 0.000 0.217 326 A C 2.498 180.079 177.584 -0.005 0.000 1.202 326 A CA 2.500 54.545 52.037 0.014 0.000 0.629 326 A CB -1.068 17.939 19.000 0.013 0.000 0.834 326 A HN 0.436 nan 8.150 nan 0.000 0.447 327 S N -0.042 115.662 115.700 0.006 0.000 2.356 327 S HA -0.117 4.359 4.470 0.009 0.000 0.223 327 S C 1.872 176.458 174.600 -0.023 0.000 1.032 327 S CA 1.500 59.697 58.200 -0.004 0.000 1.005 327 S CB -0.610 62.600 63.200 0.016 0.000 0.867 327 S HN 0.455 nan 8.310 nan 0.000 0.449 328 L N 0.721 121.952 121.223 0.012 0.000 2.013 328 L HA -0.196 4.150 4.340 0.009 0.000 0.212 328 L C 2.313 179.028 176.870 -0.258 0.000 1.073 328 L CA 1.037 55.851 54.840 -0.044 0.000 0.753 328 L CB -0.716 41.424 42.059 0.135 0.000 0.890 328 L HN 0.246 nan 8.230 nan 0.000 0.432 329 L N -0.087 121.003 121.223 -0.221 0.000 2.043 329 L HA -0.279 4.067 4.340 0.009 0.000 0.212 329 L C 2.426 179.148 176.870 -0.247 0.000 1.075 329 L CA 1.741 56.413 54.840 -0.280 0.000 0.752 329 L CB -0.955 41.023 42.059 -0.136 0.000 0.891 329 L HN 0.363 nan 8.230 nan 0.000 0.432 330 N N -0.537 118.065 118.700 -0.165 0.000 2.188 330 N HA -0.140 4.606 4.740 0.009 0.000 0.184 330 N C 2.016 177.424 175.510 -0.169 0.000 1.018 330 N CA 0.964 53.931 53.050 -0.137 0.000 0.858 330 N CB 0.151 38.587 38.487 -0.084 0.000 0.989 330 N HN 0.319 nan 8.380 nan 0.000 0.426 331 R N 0.304 120.693 120.500 -0.185 0.000 2.064 331 R HA -0.039 4.307 4.340 0.009 0.000 0.228 331 R C 2.257 178.300 176.300 -0.428 0.000 1.144 331 R CA 1.066 57.047 56.100 -0.200 0.000 0.932 331 R CB -0.826 29.425 30.300 -0.082 0.000 0.833 331 R HN 0.039 nan 8.270 nan 0.000 0.429 332 V N 1.227 120.724 119.914 -0.694 0.000 2.324 332 V HA -0.377 3.748 4.120 0.009 0.000 0.250 332 V C 2.662 178.423 176.094 -0.555 0.000 1.060 332 V CA 1.852 63.560 62.300 -0.987 0.000 1.042 332 V CB -0.550 30.733 31.823 -0.901 0.000 0.650 332 V HN 0.565 nan 8.190 nan 0.000 0.450 333 C N -0.325 118.740 119.300 -0.391 0.000 2.328 333 C HA -0.299 4.166 4.460 0.009 0.000 0.276 333 C C 2.931 177.805 174.990 -0.195 0.000 1.173 333 C CA 2.059 60.930 59.018 -0.245 0.000 1.774 333 C CB -1.178 26.451 27.740 -0.185 0.000 2.009 333 C HN 0.631 nan 8.230 nan 0.000 0.436 334 Q N 0.165 119.861 119.800 -0.173 0.000 2.065 334 Q HA -0.295 4.051 4.340 0.009 0.000 0.213 334 Q C 1.734 177.675 176.000 -0.097 0.000 1.012 334 Q CA 2.743 58.477 55.803 -0.116 0.000 0.876 334 Q CB -1.071 27.608 28.738 -0.097 0.000 0.954 334 Q HN 0.875 nan 8.270 nan 0.000 0.413 335 D N -1.538 118.795 120.400 -0.111 0.000 2.126 335 D HA -0.188 4.458 4.640 0.009 0.000 0.190 335 D C 1.394 177.662 176.300 -0.054 0.000 1.001 335 D CA 3.095 57.066 54.000 -0.047 0.000 0.841 335 D CB -0.229 40.595 40.800 0.040 0.000 0.949 335 D HN 0.435 nan 8.370 nan 0.000 0.446 336 G N -1.166 107.582 108.800 -0.085 0.000 3.038 336 G HA2 -0.221 3.745 3.960 0.009 0.000 0.197 336 G HA3 -0.221 3.745 3.960 0.009 0.000 0.197 336 G C -0.093 174.771 174.900 -0.060 0.000 1.925 336 G CA -0.098 44.963 45.100 -0.064 0.000 1.405 336 G HN 0.438 nan 8.290 nan 0.000 0.524 337 R N 1.940 122.420 120.500 -0.034 0.000 2.587 337 R HA 0.438 4.784 4.340 0.009 0.000 0.268 337 R C 0.505 176.785 176.300 -0.035 0.000 0.978 337 R CA 1.370 57.459 56.100 -0.017 0.000 1.097 337 R CB 0.072 30.381 30.300 0.015 0.000 0.917 337 R HN 0.806 nan 8.270 nan 0.000 0.414 338 K N 4.418 124.823 120.400 0.007 0.000 2.182 338 K HA 0.396 4.721 4.320 0.009 0.000 0.262 338 K C -2.511 174.170 176.600 0.134 0.000 0.957 338 K CA -2.115 54.199 56.287 0.044 0.000 0.842 338 K CB 0.723 33.277 32.500 0.090 0.000 1.099 338 K HN 0.508 nan 8.250 nan 0.000 0.438 339 P HA 0.247 nan 4.420 nan 0.000 0.279 339 P C -0.571 176.966 177.300 0.395 0.000 1.239 339 P CA 0.045 63.306 63.100 0.268 0.000 0.789 339 P CB 0.560 32.490 31.700 0.384 0.000 0.933 340 H N -0.153 118.985 119.070 0.113 0.000 2.542 340 H HA 0.234 4.796 4.556 0.010 0.000 0.283 340 H C -0.169 175.200 175.328 0.068 0.000 1.059 340 H CA -0.086 56.011 56.048 0.081 0.000 1.162 340 H CB 0.844 30.642 29.762 0.060 0.000 1.539 340 H HN 0.388 nan 8.280 nan 0.000 0.543 341 T N 0.637 115.299 114.554 0.180 0.000 2.889 341 T HA 0.307 4.662 4.350 0.009 0.000 0.315 341 T C -1.237 173.459 174.700 -0.008 0.000 1.291 341 T CA -0.510 61.637 62.100 0.078 0.000 1.028 341 T CB 2.942 71.855 68.868 0.075 0.000 1.235 341 T HN -0.069 nan 8.240 nan 0.000 0.491 342 V N 1.519 121.371 119.914 -0.105 0.000 2.962 342 V HA 0.910 5.035 4.120 0.009 0.000 0.313 342 V C -1.203 174.790 176.094 -0.169 0.000 1.099 342 V CA -0.760 61.368 62.300 -0.285 0.000 0.971 342 V CB 2.184 33.792 31.823 -0.359 0.000 1.028 342 V HN 0.862 nan 8.190 nan 0.000 0.430 343 R N 3.722 124.109 120.500 -0.188 0.000 2.707 343 R HA 0.748 5.094 4.340 0.009 0.000 0.272 343 R C -2.494 173.753 176.300 -0.089 0.000 1.011 343 R CA -0.659 55.386 56.100 -0.093 0.000 0.893 343 R CB 2.101 32.372 30.300 -0.047 0.000 1.233 343 R HN 0.650 nan 8.270 nan 0.000 0.464 344 L N 4.071 125.266 121.223 -0.046 0.000 2.436 344 L HA 0.580 4.926 4.340 0.009 0.000 0.268 344 L C -0.884 175.979 176.870 -0.012 0.000 0.974 344 L CA -0.392 54.425 54.840 -0.040 0.000 0.826 344 L CB 2.257 44.293 42.059 -0.038 0.000 1.291 344 L HN 0.514 nan 8.230 nan 0.000 0.406 345 I N 3.636 124.199 120.570 -0.012 0.000 2.892 345 I HA 0.648 4.824 4.170 0.009 0.000 0.306 345 I C -0.258 175.869 176.117 0.017 0.000 1.078 345 I CA -0.730 60.574 61.300 0.007 0.000 1.032 345 I CB 2.216 40.219 38.000 0.005 0.000 1.229 345 I HN 0.583 nan 8.210 nan 0.000 0.435 346 I N 0.652 121.243 120.570 0.036 0.000 3.600 346 I HA 0.727 4.903 4.170 0.009 0.000 0.302 346 I C -1.211 174.937 176.117 0.052 0.000 1.175 346 I CA -0.909 60.425 61.300 0.057 0.000 1.059 346 I CB 2.338 40.391 38.000 0.087 0.000 1.359 346 I HN 0.695 nan 8.210 nan 0.000 0.468 347 R N 1.560 122.101 120.500 0.068 0.000 4.599 347 R HA 0.369 4.715 4.340 0.009 0.000 0.243 347 R C -2.148 174.194 176.300 0.069 0.000 1.010 347 R CA -0.591 55.542 56.100 0.056 0.000 1.340 347 R CB 1.284 31.607 30.300 0.038 0.000 1.223 347 R HN 0.999 nan 8.270 nan 0.000 0.609 348 R N 1.648 122.182 120.500 0.056 0.000 2.810 348 R HA 0.759 5.105 4.340 0.009 0.000 0.245 348 R C -0.333 175.993 176.300 0.044 0.000 1.168 348 R CA -0.043 56.090 56.100 0.056 0.000 1.096 348 R CB 0.692 31.021 30.300 0.048 0.000 1.259 348 R HN 0.568 nan 8.270 nan 0.000 0.518 349 Y N -1.823 118.501 120.300 0.039 0.000 2.581 349 Y HA 0.684 5.240 4.550 0.009 0.000 0.345 349 Y C 0.505 176.418 175.900 0.021 0.000 1.036 349 Y CA -0.154 57.964 58.100 0.030 0.000 1.042 349 Y CB 1.421 39.902 38.460 0.035 0.000 1.289 349 Y HN 0.918 nan 8.280 nan 0.000 0.471 350 S N -0.405 115.304 115.700 0.015 0.000 7.307 350 S HA 0.529 5.005 4.470 0.009 0.000 0.044 350 S C 0.932 175.535 174.600 0.005 0.000 1.497 350 S CA 1.014 59.220 58.200 0.009 0.000 1.013 350 S CB -1.180 62.026 63.200 0.010 0.000 1.040 350 S HN 2.588 nan 8.310 nan 0.000 0.539 351 S N 0.589 116.292 115.700 0.006 0.000 2.722 351 S HA 0.747 5.223 4.470 0.009 0.000 0.292 351 S C 0.168 174.771 174.600 0.004 0.000 1.135 351 S CA 0.698 58.900 58.200 0.004 0.000 1.003 351 S CB 0.490 63.693 63.200 0.005 0.000 1.067 351 S HN 1.708 nan 8.310 nan 0.000 0.546 352 E N 0.215 120.416 120.200 0.002 0.000 1.791 352 E HA 0.474 4.829 4.350 0.009 0.000 0.263 352 E C 0.778 177.384 176.600 0.009 0.000 1.213 352 E CA -0.187 56.214 56.400 0.002 0.000 0.991 352 E CB -1.203 28.495 29.700 -0.003 0.000 1.068 352 E HN 0.974 nan 8.360 nan 0.000 0.417 353 K N -0.112 120.295 120.400 0.011 0.000 2.633 353 K HA 0.104 4.429 4.320 0.009 0.000 0.193 353 K C 1.787 178.400 176.600 0.021 0.000 1.033 353 K CA 2.253 58.550 56.287 0.016 0.000 0.980 353 K CB -1.825 30.686 32.500 0.017 0.000 0.800 353 K HN 2.191 nan 8.250 nan 0.000 0.493 354 H N -5.040 114.041 119.070 0.018 0.000 5.069 354 H HA -0.181 4.380 4.556 0.009 0.000 0.112 354 H C 0.926 176.267 175.328 0.021 0.000 0.639 354 H CA 2.672 58.735 56.048 0.025 0.000 1.185 354 H CB -2.312 27.485 29.762 0.059 0.000 0.754 354 H HN 2.320 nan 8.280 nan 0.000 0.524 355 Y N -2.223 118.090 120.300 0.022 0.000 2.294 355 Y HA 0.598 5.154 4.550 0.009 0.000 0.316 355 Y C 0.815 176.728 175.900 0.022 0.000 1.265 355 Y CA 0.086 58.201 58.100 0.025 0.000 1.149 355 Y CB 0.218 38.699 38.460 0.035 0.000 1.293 355 Y HN 2.199 nan 8.280 nan 0.000 0.416 356 G N 2.782 111.594 108.800 0.020 0.000 3.250 356 G HA2 0.475 4.441 3.960 0.009 0.000 0.235 356 G HA3 0.475 4.441 3.960 0.009 0.000 0.235 356 G C -0.976 173.938 174.900 0.024 0.000 3.899 356 G CA -0.535 44.578 45.100 0.022 0.000 0.435 356 G HN 1.087 nan 8.290 nan 0.000 0.310 357 R N 0.438 120.952 120.500 0.022 0.000 2.778 357 R HA 0.809 5.155 4.340 0.009 0.000 0.277 357 R C -0.788 175.528 176.300 0.027 0.000 0.977 357 R CA -0.918 55.197 56.100 0.024 0.000 0.950 357 R CB 2.342 32.653 30.300 0.017 0.000 1.165 357 R HN 0.312 nan 8.270 nan 0.000 0.474 358 E N 0.671 120.891 120.200 0.033 0.000 2.288 358 E HA 0.443 4.799 4.350 0.009 0.000 0.268 358 E C -1.137 175.484 176.600 0.034 0.000 0.885 358 E CA -0.737 55.684 56.400 0.035 0.000 0.767 358 E CB 2.503 32.228 29.700 0.043 0.000 1.220 358 E HN 0.722 nan 8.360 nan 0.000 0.427 359 S N 1.669 117.388 115.700 0.031 0.000 2.596 359 S HA 0.674 5.149 4.470 0.009 0.000 0.270 359 S C -1.105 173.511 174.600 0.027 0.000 1.155 359 S CA -1.239 56.977 58.200 0.027 0.000 0.827 359 S CB 1.648 64.858 63.200 0.017 0.000 1.130 359 S HN 0.309 nan 8.310 nan 0.000 0.467 360 R N 1.325 121.840 120.500 0.024 0.000 2.507 360 R HA 0.444 4.790 4.340 0.009 0.000 0.298 360 R C -0.754 175.551 176.300 0.008 0.000 1.087 360 R CA -0.355 55.758 56.100 0.022 0.000 0.917 360 R CB 1.373 31.694 30.300 0.035 0.000 1.173 360 R HN 0.852 nan 8.270 nan 0.000 0.472 361 Q N 0.850 120.654 119.800 0.007 0.000 2.382 361 Q HA 0.461 4.807 4.340 0.009 0.000 0.229 361 Q C -0.570 175.431 176.000 0.001 0.000 1.006 361 Q CA -0.026 55.777 55.803 -0.000 0.000 0.916 361 Q CB 1.319 30.062 28.738 0.009 0.000 1.235 361 Q HN 0.704 nan 8.270 nan 0.000 0.512 362 C N 2.879 122.176 119.300 -0.005 0.000 3.218 362 C HA 0.456 4.922 4.460 0.009 0.000 0.420 362 C C -2.946 172.044 174.990 -0.001 0.000 0.987 362 C CA -1.485 57.532 59.018 -0.002 0.000 1.196 362 C CB 0.946 28.682 27.740 -0.006 0.000 1.576 362 C HN 0.640 nan 8.230 nan 0.000 0.594 363 P HA 0.311 nan 4.420 nan 0.000 0.271 363 P C -0.355 176.946 177.300 0.001 0.000 1.216 363 P CA 0.153 63.261 63.100 0.013 0.000 0.771 363 P CB 0.372 32.079 31.700 0.011 0.000 0.864 364 I N 5.543 126.115 120.570 0.004 0.000 2.406 364 I HA 0.095 4.271 4.170 0.009 0.000 0.293 364 I C -1.820 174.280 176.117 -0.028 0.000 1.101 364 I CA -1.976 59.328 61.300 0.006 0.000 1.334 364 I CB 0.292 38.323 38.000 0.052 0.000 1.421 364 I HN 0.154 nan 8.210 nan 0.000 0.513 365 P HA -0.086 nan 4.420 nan 0.000 0.259 365 P C 0.899 178.170 177.300 -0.048 0.000 1.163 365 P CA 0.314 63.397 63.100 -0.028 0.000 0.760 365 P CB 0.482 32.176 31.700 -0.010 0.000 0.762 366 S N 1.425 117.083 115.700 -0.070 0.000 2.407 366 S HA -0.338 4.138 4.470 0.009 0.000 0.235 366 S C 1.926 176.497 174.600 -0.049 0.000 1.036 366 S CA 1.962 60.110 58.200 -0.086 0.000 1.013 366 S CB -1.671 61.483 63.200 -0.077 0.000 0.820 366 S HN 0.723 nan 8.310 nan 0.000 0.476 367 H N 0.959 120.012 119.070 -0.028 0.000 2.395 367 H HA 0.280 4.842 4.556 0.009 0.000 0.299 367 H C 2.647 177.970 175.328 -0.009 0.000 1.070 367 H CA 1.681 57.719 56.048 -0.015 0.000 1.356 367 H CB -0.995 28.761 29.762 -0.009 0.000 1.401 367 H HN 0.589 nan 8.280 nan 0.000 0.524 368 V N -0.706 119.205 119.914 -0.006 0.000 2.626 368 V HA -0.098 4.028 4.120 0.009 0.000 0.252 368 V C 2.309 178.409 176.094 0.010 0.000 1.067 368 V CA 1.905 64.210 62.300 0.008 0.000 1.081 368 V CB -0.781 31.053 31.823 0.019 0.000 0.686 368 V HN 0.684 nan 8.190 nan 0.000 0.468 369 I N 0.332 120.899 120.570 -0.006 0.000 2.252 369 I HA -0.132 4.044 4.170 0.009 0.000 0.245 369 I C 1.957 178.077 176.117 0.003 0.000 1.102 369 I CA 1.110 62.411 61.300 0.001 0.000 1.385 369 I CB -0.186 37.793 38.000 -0.036 0.000 1.064 369 I HN 0.519 nan 8.210 nan 0.000 0.414 380 M N 1.344 120.954 119.600 0.017 0.000 2.156 380 M HA -0.076 4.410 4.480 0.009 0.000 0.264 380 M C 2.496 178.816 176.300 0.033 0.000 1.067 380 M CA 2.597 57.913 55.300 0.028 0.000 1.131 380 M CB -0.122 32.490 32.600 0.020 0.000 1.368 380 M HN 0.875 nan 8.290 nan 0.000 0.416 381 T N -0.170 114.398 114.554 0.024 0.000 2.565 381 T HA -0.150 4.206 4.350 0.009 0.000 0.265 381 T C -0.720 173.997 174.700 0.028 0.000 1.082 381 T CA 1.674 63.788 62.100 0.023 0.000 1.173 381 T CB -2.577 66.301 68.868 0.017 0.000 0.864 381 T HN 0.191 nan 8.240 nan 0.000 0.425 382 P HA -0.083 nan 4.420 nan 0.000 0.213 382 P C 2.009 179.331 177.300 0.036 0.000 1.170 382 P CA 1.267 64.384 63.100 0.028 0.000 0.902 382 P CB -0.332 31.383 31.700 0.025 0.000 0.789 383 M N -0.693 118.935 119.600 0.046 0.000 2.152 383 M HA -0.175 4.311 4.480 0.009 0.000 0.251 383 M C 2.163 178.491 176.300 0.047 0.000 1.080 383 M CA 1.702 57.036 55.300 0.058 0.000 1.079 383 M CB -1.901 30.756 32.600 0.094 0.000 1.317 383 M HN -0.186 nan 8.290 nan 0.000 0.404 384 V N 0.846 120.789 119.914 0.047 0.000 2.282 384 V HA -0.318 3.808 4.120 0.009 0.000 0.249 384 V C 2.527 178.652 176.094 0.051 0.000 1.057 384 V CA 2.724 65.051 62.300 0.046 0.000 1.032 384 V CB -2.080 29.769 31.823 0.044 0.000 0.645 384 V HN 0.670 nan 8.190 nan 0.000 0.447 385 D N -0.254 120.174 120.400 0.046 0.000 2.117 385 D HA -0.091 4.554 4.640 0.009 0.000 0.197 385 D C 2.155 178.483 176.300 0.048 0.000 0.987 385 D CA 2.407 56.435 54.000 0.048 0.000 0.829 385 D CB -0.590 40.231 40.800 0.035 0.000 0.961 385 D HN 0.500 nan 8.370 nan 0.000 0.460 386 I N 0.456 121.047 120.570 0.036 0.000 2.127 386 I HA 0.007 4.183 4.170 0.009 0.000 0.241 386 I C 2.904 179.045 176.117 0.039 0.000 1.075 386 I CA 1.640 62.957 61.300 0.029 0.000 1.334 386 I CB -1.328 36.681 38.000 0.015 0.000 1.040 386 I HN 0.471 nan 8.210 nan 0.000 0.405 387 L N -0.562 120.681 121.223 0.034 0.000 2.042 387 L HA -0.260 4.086 4.340 0.009 0.000 0.210 387 L C 2.930 179.871 176.870 0.119 0.000 1.076 387 L CA 1.605 56.467 54.840 0.037 0.000 0.749 387 L CB -0.785 41.275 42.059 0.002 0.000 0.893 387 L HN 0.490 nan 8.230 nan 0.000 0.432 388 M N 0.248 119.935 119.600 0.145 0.000 2.117 388 M HA -0.180 4.306 4.480 0.009 0.000 0.262 388 M C 2.736 179.160 176.300 0.206 0.000 1.065 388 M CA 2.324 57.777 55.300 0.255 0.000 1.114 388 M CB -1.441 31.265 32.600 0.177 0.000 1.361 388 M HN 0.254 nan 8.290 nan 0.000 0.408 389 K N 0.475 120.941 120.400 0.109 0.000 2.062 389 K HA 0.019 4.345 4.320 0.009 0.000 0.205 389 K C 2.089 178.736 176.600 0.078 0.000 1.051 389 K CA 1.114 57.439 56.287 0.062 0.000 0.941 389 K CB -1.406 31.116 32.500 0.036 0.000 0.719 389 K HN 0.393 nan 8.250 nan 0.000 0.440 390 L N -0.529 120.751 121.223 0.096 0.000 2.127 390 L HA -0.025 4.320 4.340 0.009 0.000 0.211 390 L C 2.476 179.447 176.870 0.169 0.000 1.089 390 L CA 1.560 56.456 54.840 0.093 0.000 0.757 390 L CB -0.250 41.845 42.059 0.061 0.000 0.899 390 L HN 0.573 nan 8.230 nan 0.000 0.434 391 F N 0.373 120.325 119.950 0.003 0.000 2.134 391 F HA -0.293 4.240 4.527 0.010 0.000 0.299 391 F C 2.567 178.372 175.800 0.007 0.000 1.097 391 F CA 1.142 59.147 58.000 0.008 0.000 1.264 391 F CB 0.124 39.130 39.000 0.010 0.000 1.001 391 F HN -0.037 nan 8.300 nan 0.000 0.479 392 R N 0.252 120.737 120.500 -0.024 0.000 2.093 392 R HA -0.120 4.226 4.340 0.009 0.000 0.224 392 R C 1.987 178.258 176.300 -0.047 0.000 1.101 392 R CA 0.966 56.973 56.100 -0.156 0.000 0.979 392 R CB -0.698 29.498 30.300 -0.174 0.000 0.877 392 R HN 0.246 nan 8.270 nan 0.000 0.441 393 N N 0.546 119.249 118.700 0.004 0.000 2.417 393 N HA -0.155 4.591 4.740 0.009 0.000 0.187 393 N C 0.274 175.796 175.510 0.020 0.000 1.027 393 N CA 0.790 53.845 53.050 0.009 0.000 0.891 393 N CB 0.130 38.629 38.487 0.021 0.000 0.956 393 N HN 0.095 nan 8.380 nan 0.000 0.442 405 L N 1.917 123.250 121.223 0.183 0.000 2.415 405 L HA 0.947 5.293 4.340 0.009 0.000 0.256 405 L C -1.238 175.658 176.870 0.043 0.000 1.010 405 L CA -1.190 53.651 54.840 0.002 0.000 0.826 405 L CB 1.550 43.483 42.059 -0.210 0.000 1.405 405 L HN 0.423 nan 8.230 nan 0.000 0.410 406 L N 1.659 122.835 121.223 -0.078 0.000 2.354 406 L HA 0.945 5.291 4.340 0.009 0.000 0.269 406 L C 0.146 176.981 176.870 -0.058 0.000 1.005 406 L CA -0.734 54.114 54.840 0.013 0.000 0.819 406 L CB 1.939 44.097 42.059 0.165 0.000 1.311 406 L HN 1.070 nan 8.230 nan 0.000 0.423 407 S N 0.862 116.544 115.700 -0.030 0.000 2.588 407 S HA 0.774 5.250 4.470 0.009 0.000 0.269 407 S C -1.289 173.303 174.600 -0.014 0.000 1.157 407 S CA -0.729 57.459 58.200 -0.019 0.000 0.824 407 S CB 2.277 65.470 63.200 -0.013 0.000 1.126 407 S HN 0.195 nan 8.310 nan 0.000 0.464 408 V N 0.754 120.674 119.914 0.011 0.000 2.531 408 V HA 0.649 4.774 4.120 0.009 0.000 0.301 408 V C -0.465 175.649 176.094 0.034 0.000 1.034 408 V CA -0.699 61.597 62.300 -0.005 0.000 0.865 408 V CB 1.234 33.063 31.823 0.011 0.000 0.995 408 V HN 1.196 nan 8.190 nan 0.000 0.424 409 C N 6.048 125.329 119.300 -0.033 0.000 2.379 409 C HA 0.749 5.215 4.460 0.009 0.000 0.323 409 C C -0.669 174.273 174.990 -0.080 0.000 1.262 409 C CA -0.622 58.417 59.018 0.035 0.000 1.581 409 C CB 0.066 27.834 27.740 0.046 0.000 2.221 409 C HN 0.722 nan 8.230 nan 0.000 0.497 410 F N 5.813 125.846 119.950 0.138 0.000 2.385 410 F HA 0.535 5.068 4.527 0.009 0.000 0.360 410 F C 1.054 176.964 175.800 0.183 0.000 1.122 410 F CA -0.196 57.889 58.000 0.141 0.000 1.090 410 F CB 0.780 39.855 39.000 0.125 0.000 1.150 410 F HN 0.878 nan 8.300 nan 0.000 0.472 411 C N 1.280 120.719 119.300 0.231 0.000 3.082 411 C HA 0.548 5.014 4.460 0.009 0.000 0.384 411 C C 0.822 175.920 174.990 0.178 0.000 1.832 411 C CA -1.104 58.034 59.018 0.199 0.000 1.605 411 C CB 1.425 29.237 27.740 0.119 0.000 2.303 411 C HN 0.930 nan 8.230 nan 0.000 0.473 412 N N 0.087 118.862 118.700 0.126 0.000 2.740 412 N HA -0.141 4.604 4.740 0.009 0.000 0.248 412 N C -0.463 175.082 175.510 0.059 0.000 1.062 412 N CA 0.119 53.222 53.050 0.088 0.000 0.704 412 N CB -0.397 38.151 38.487 0.102 0.000 0.968 412 N HN 0.654 nan 8.380 nan 0.000 0.547 413 L N 0.358 121.632 121.223 0.085 0.000 2.499 413 L HA 0.122 4.468 4.340 0.009 0.000 0.281 413 L C 1.057 177.886 176.870 -0.068 0.000 1.234 413 L CA 1.388 56.260 54.840 0.053 0.000 0.839 413 L CB 0.261 42.404 42.059 0.140 0.000 1.104 413 L HN 0.238 nan 8.230 nan 0.000 0.500 414 K N 0.000 120.323 120.400 -0.128 0.000 2.780 414 K HA 0.000 4.326 4.320 0.009 0.000 0.191 414 K CA 0.000 56.189 56.287 -0.164 0.000 0.838 414 K CB 0.000 32.275 32.500 -0.375 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543