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 3bws_1_B DATA FIRST_RESID 50 DATA SEQUENCE GTEIVKFSIH PYKGTVIRLG EEILPFKVLE MDKNIALVEX AIPVYKDEKE DATA SEQUENCE IELKLSSPGF QNSSYRIRKP EELNEKLIAL DKEGITHRFI SRFKTGFQPK DATA SEQUENCE SVRFIDNTRL AIPLLEDEGX DVLDINSGQT VRLSPPEKYK KKLGFVETIS DATA SEQUENCE IPEHNELWVS QXQANAVHVF DLKTLAYKAT VDLTGKWSKI LLYDPIRDLV DATA SEQUENCE YCSNWISEDI SVIDRKTKLE IRKTDKIGLP RGLLLSKDGK ELYIAQFSAS DATA SEQUENCE NQESGGGRLG IYSXDKEKLI DTIGPPGNKR HIVSGNTENK IYVSDXCCSK DATA SEQUENCE IEVYDLKEKK VQKSIPVFDK PNTIALSPDG KYLYVSCRGP NHPTEGYLKK DATA SEQUENCE GLVLGKVYVI DTTTDTVKEF WEAGNQPTGL DVSPDNRYLV ISDFLDHQIR DATA SEQUENCE VYRRDGF 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 50 G HA2 0.000 nan 3.960 nan 0.000 0.244 50 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 50 G C 0.000 174.927 174.900 0.046 0.000 0.946 50 G CA 0.000 45.124 45.100 0.039 0.000 0.502 51 T N -1.365 113.209 114.554 0.034 0.000 2.883 51 T HA 0.732 5.082 4.350 -0.000 0.000 0.296 51 T C -1.669 173.044 174.700 0.021 0.000 1.117 51 T CA -0.376 61.741 62.100 0.030 0.000 1.006 51 T CB 3.135 72.022 68.868 0.032 0.000 1.191 51 T HN 0.398 nan 8.240 nan 0.000 0.508 52 E N 1.371 121.580 120.200 0.014 0.000 2.234 52 E HA 0.454 4.804 4.350 -0.000 0.000 0.266 52 E C -0.728 175.884 176.600 0.019 0.000 0.877 52 E CA -1.003 55.404 56.400 0.012 0.000 0.758 52 E CB 1.228 30.930 29.700 0.003 0.000 1.170 52 E HN 0.581 nan 8.360 nan 0.000 0.415 53 I N 4.857 125.443 120.570 0.026 0.000 2.416 53 I HA 0.161 4.331 4.170 -0.000 0.000 0.288 53 I C 0.462 176.608 176.117 0.048 0.000 1.051 53 I CA -0.374 60.950 61.300 0.041 0.000 1.375 53 I CB 0.318 38.339 38.000 0.036 0.000 1.407 53 I HN 0.287 nan 8.210 nan 0.000 0.516 54 V N 4.148 124.111 119.914 0.082 0.000 2.960 54 V HA 0.685 4.805 4.120 -0.000 0.000 0.315 54 V C -0.508 175.699 176.094 0.187 0.000 1.087 54 V CA -0.997 61.369 62.300 0.109 0.000 0.982 54 V CB 2.487 34.352 31.823 0.070 0.000 1.039 54 V HN 0.696 nan 8.190 nan 0.000 0.437 55 K N 3.305 123.812 120.400 0.177 0.000 2.426 55 K HA 0.789 5.109 4.320 -0.000 0.000 0.254 55 K C -1.440 175.280 176.600 0.200 0.000 0.936 55 K CA -0.253 56.106 56.287 0.119 0.000 0.801 55 K CB 2.181 34.696 32.500 0.026 0.000 1.139 55 K HN 0.840 nan 8.250 nan 0.000 0.424 56 F N -2.044 117.844 119.950 -0.102 0.000 2.779 56 F HA 0.559 5.086 4.527 -0.000 0.000 0.316 56 F C -1.135 174.572 175.800 -0.154 0.000 1.164 56 F CA -1.043 56.880 58.000 -0.128 0.000 0.924 56 F CB 1.133 40.034 39.000 -0.165 0.000 1.348 56 F HN 0.193 nan 8.300 nan 0.000 0.467 57 S N 1.319 116.945 115.700 -0.123 0.000 2.537 57 S HA 0.849 5.319 4.470 -0.000 0.000 0.301 57 S C -0.639 173.849 174.600 -0.186 0.000 1.092 57 S CA -0.671 57.390 58.200 -0.231 0.000 1.048 57 S CB 1.424 64.550 63.200 -0.124 0.000 1.053 57 S HN 0.766 nan 8.310 nan 0.000 0.501 58 I N 0.051 120.471 120.570 -0.251 0.000 2.608 58 I HA 0.608 4.778 4.170 -0.000 0.000 0.295 58 I C -0.758 175.324 176.117 -0.059 0.000 1.049 58 I CA -0.631 60.563 61.300 -0.176 0.000 1.063 58 I CB 2.067 39.903 38.000 -0.272 0.000 1.248 58 I HN 0.738 nan 8.210 nan 0.000 0.424 59 H N 5.865 124.802 119.070 -0.222 0.000 3.240 59 H HA 0.467 5.023 4.556 -0.000 0.000 0.326 59 H C -2.975 172.136 175.328 -0.362 0.000 1.015 59 H CA -1.972 53.948 56.048 -0.213 0.000 1.504 59 H CB 2.529 32.180 29.762 -0.185 0.000 1.754 59 H HN 0.507 nan 8.280 nan 0.000 0.505 60 P HA 0.042 nan 4.420 nan 0.000 0.278 60 P C -0.127 177.106 177.300 -0.113 0.000 1.258 60 P CA -0.362 62.636 63.100 -0.170 0.000 0.811 60 P CB 1.356 32.802 31.700 -0.422 0.000 1.063 61 Y N -0.525 119.731 120.300 -0.073 0.000 2.479 61 Y HA 0.374 4.923 4.550 -0.000 0.000 0.283 61 Y C 0.694 176.607 175.900 0.022 0.000 1.109 61 Y CA -0.080 57.997 58.100 -0.039 0.000 1.239 61 Y CB -0.428 38.018 38.460 -0.023 0.000 1.108 61 Y HN 0.029 nan 8.280 nan 0.000 0.548 62 K N 1.733 121.758 120.400 -0.624 0.000 2.436 62 K HA 0.261 4.580 4.320 -0.000 0.000 0.282 62 K C 1.025 177.554 176.600 -0.119 0.000 1.044 62 K CA 0.990 57.050 56.287 -0.379 0.000 1.028 62 K CB 0.220 32.463 32.500 -0.427 0.000 0.919 62 K HN 0.691 nan 8.250 nan 0.000 0.474 63 G N 2.530 111.318 108.800 -0.020 0.000 2.184 63 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 63 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 63 G C 0.221 175.151 174.900 0.051 0.000 0.975 63 G CA 0.328 45.439 45.100 0.019 0.000 0.642 63 G HN 0.579 nan 8.290 nan 0.000 0.536 64 T N 0.594 115.195 114.554 0.079 0.000 2.832 64 T HA 0.507 4.857 4.350 -0.000 0.000 0.296 64 T C 0.009 174.844 174.700 0.225 0.000 0.968 64 T CA 0.364 62.526 62.100 0.103 0.000 1.107 64 T CB 2.357 71.249 68.868 0.041 0.000 0.916 64 T HN 0.860 nan 8.240 nan 0.000 0.517 65 V N 5.396 125.411 119.914 0.168 0.000 2.680 65 V HA 0.651 4.771 4.120 -0.000 0.000 0.309 65 V C -0.953 175.255 176.094 0.190 0.000 1.052 65 V CA -0.991 61.433 62.300 0.207 0.000 0.908 65 V CB 1.383 33.274 31.823 0.114 0.000 1.001 65 V HN 0.816 nan 8.190 nan 0.000 0.431 66 I N 6.876 127.599 120.570 0.255 0.000 2.433 66 I HA 0.617 4.787 4.170 -0.000 0.000 0.292 66 I C -0.034 176.166 176.117 0.138 0.000 1.001 66 I CA -0.669 60.732 61.300 0.168 0.000 1.119 66 I CB 1.774 39.881 38.000 0.178 0.000 1.289 66 I HN 0.513 nan 8.210 nan 0.000 0.438 67 R N 4.881 125.436 120.500 0.091 0.000 2.803 67 R HA 0.775 5.115 4.340 -0.000 0.000 0.276 67 R C -1.613 174.724 176.300 0.062 0.000 0.978 67 R CA -1.102 55.043 56.100 0.076 0.000 0.939 67 R CB 2.863 33.202 30.300 0.065 0.000 1.179 67 R HN 0.346 nan 8.270 nan 0.000 0.472 68 L N 0.074 121.335 121.223 0.063 0.000 2.470 68 L HA 0.466 4.806 4.340 -0.000 0.000 0.268 68 L C 0.285 177.211 176.870 0.093 0.000 0.964 68 L CA 0.542 55.421 54.840 0.064 0.000 0.839 68 L CB 1.997 44.077 42.059 0.035 0.000 1.276 68 L HN 0.846 nan 8.230 nan 0.000 0.403 69 G N 2.905 111.767 108.800 0.103 0.000 2.249 69 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.273 69 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.273 69 G C 0.442 175.382 174.900 0.067 0.000 1.036 69 G CA 0.642 45.801 45.100 0.099 0.000 0.824 69 G HN 1.006 nan 8.290 nan 0.000 0.504 70 E N -1.840 118.395 120.200 0.059 0.000 3.170 70 E HA -0.215 4.135 4.350 -0.000 0.000 0.284 70 E C 0.429 177.056 176.600 0.045 0.000 0.967 70 E CA 1.642 58.070 56.400 0.047 0.000 0.919 70 E CB -0.837 28.885 29.700 0.038 0.000 1.469 70 E HN 0.856 nan 8.360 nan 0.000 0.444 71 E N 0.069 120.301 120.200 0.053 0.000 2.235 71 E HA 0.401 4.751 4.350 -0.000 0.000 0.265 71 E C 0.353 176.986 176.600 0.055 0.000 0.940 71 E CA -0.941 55.489 56.400 0.049 0.000 0.819 71 E CB 1.283 31.015 29.700 0.052 0.000 1.206 71 E HN -0.009 nan 8.360 nan 0.000 0.409 72 I N 2.440 123.039 120.570 0.048 0.000 2.588 72 I HA 0.029 4.199 4.170 -0.000 0.000 0.283 72 I C 0.262 176.418 176.117 0.066 0.000 1.119 72 I CA 0.215 61.548 61.300 0.056 0.000 1.419 72 I CB -0.071 37.950 38.000 0.035 0.000 1.394 72 I HN 0.377 nan 8.210 nan 0.000 0.562 73 L N 8.262 129.542 121.223 0.096 0.000 2.264 73 L HA 0.320 4.660 4.340 -0.000 0.000 0.287 73 L C -2.086 174.875 176.870 0.150 0.000 1.039 73 L CA -1.587 53.320 54.840 0.112 0.000 0.829 73 L CB 1.247 43.378 42.059 0.119 0.000 1.211 73 L HN 0.315 nan 8.230 nan 0.000 0.427 74 P HA 0.165 nan 4.420 nan 0.000 0.271 74 P C -0.983 176.379 177.300 0.103 0.000 1.216 74 P CA 0.104 63.208 63.100 0.007 0.000 0.776 74 P CB 0.439 32.122 31.700 -0.028 0.000 0.881 75 F N -0.340 119.615 119.950 0.007 0.000 2.588 75 F HA 0.711 5.238 4.527 -0.000 0.000 0.314 75 F C -0.432 175.341 175.800 -0.046 0.000 1.069 75 F CA -1.508 56.481 58.000 -0.017 0.000 0.931 75 F CB 1.931 40.910 39.000 -0.035 0.000 1.260 75 F HN 0.067 nan 8.300 nan 0.000 0.465 76 K N 2.710 123.180 120.400 0.117 0.000 2.244 76 K HA 0.620 4.940 4.320 -0.000 0.000 0.260 76 K C -1.468 175.168 176.600 0.059 0.000 0.951 76 K CA -0.751 55.547 56.287 0.017 0.000 0.826 76 K CB 1.864 34.361 32.500 -0.005 0.000 1.108 76 K HN 0.752 nan 8.250 nan 0.000 0.433 77 V N 6.743 126.664 119.914 0.012 0.000 2.521 77 V HA 0.017 4.137 4.120 -0.000 0.000 0.286 77 V C 1.198 177.237 176.094 -0.091 0.000 1.034 77 V CA 0.112 62.378 62.300 -0.057 0.000 1.045 77 V CB 0.834 32.578 31.823 -0.131 0.000 0.974 77 V HN 0.847 nan 8.190 nan 0.000 0.480 78 L N 3.189 124.341 121.223 -0.118 0.000 2.286 78 L HA 0.371 4.711 4.340 -0.000 0.000 0.203 78 L C 0.726 177.531 176.870 -0.109 0.000 1.068 78 L CA 0.670 55.451 54.840 -0.099 0.000 0.811 78 L CB 0.198 42.203 42.059 -0.091 0.000 0.989 78 L HN 0.618 nan 8.230 nan 0.000 0.467 79 E N -0.286 119.826 120.200 -0.147 0.000 2.383 79 E HA 0.554 4.904 4.350 -0.000 0.000 0.275 79 E C -1.305 175.171 176.600 -0.206 0.000 0.918 79 E CA -0.405 55.911 56.400 -0.139 0.000 0.764 79 E CB 2.895 32.531 29.700 -0.108 0.000 1.252 79 E HN -0.025 nan 8.360 nan 0.000 0.449 80 M N 1.650 121.144 119.600 -0.177 0.000 2.326 80 M HA 0.332 4.812 4.480 -0.000 0.000 0.306 80 M C -1.517 174.737 176.300 -0.077 0.000 1.054 80 M CA -0.670 54.509 55.300 -0.201 0.000 0.922 80 M CB 1.963 34.437 32.600 -0.210 0.000 1.632 80 M HN 0.329 nan 8.290 nan 0.000 0.436 81 D N 3.244 123.617 120.400 -0.045 0.000 2.375 81 D HA 0.382 5.022 4.640 -0.000 0.000 0.259 81 D C -0.231 176.080 176.300 0.019 0.000 1.235 81 D CA -0.057 53.936 54.000 -0.013 0.000 0.924 81 D CB 0.679 41.454 40.800 -0.041 0.000 1.143 81 D HN 0.508 nan 8.370 nan 0.000 0.529 82 K N 1.618 122.057 120.400 0.065 0.000 1.673 82 K HA -0.265 4.055 4.320 -0.000 0.000 0.127 82 K C 0.664 177.359 176.600 0.158 0.000 1.035 82 K CA 1.917 58.259 56.287 0.092 0.000 0.314 82 K CB -1.057 31.479 32.500 0.061 0.000 0.670 82 K HN 0.404 nan 8.250 nan 0.000 0.842 83 N N 0.870 119.617 118.700 0.078 0.000 2.398 83 N HA 0.163 4.903 4.740 -0.000 0.000 0.188 83 N C -0.276 175.309 175.510 0.124 0.000 1.122 83 N CA 0.531 53.639 53.050 0.096 0.000 0.866 83 N CB -0.071 38.488 38.487 0.119 0.000 0.970 83 N HN 0.302 nan 8.380 nan 0.000 0.462 84 I N 0.767 121.328 120.570 -0.016 0.000 2.354 84 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 84 I C -0.088 175.994 176.117 -0.057 0.000 0.989 84 I CA -0.876 60.365 61.300 -0.098 0.000 1.188 84 I CB 1.616 39.463 38.000 -0.255 0.000 1.342 84 I HN -0.159 nan 8.210 nan 0.000 0.457 85 A N 6.548 129.304 122.820 -0.107 0.000 2.342 85 A HA 0.726 5.046 4.320 -0.000 0.000 0.323 85 A C -0.977 176.439 177.584 -0.280 0.000 1.125 85 A CA -0.576 51.284 52.037 -0.294 0.000 0.785 85 A CB 1.404 20.113 19.000 -0.485 0.000 1.221 85 A HN 0.667 nan 8.150 nan 0.000 0.463 86 L N 3.989 125.058 121.223 -0.258 0.000 2.290 86 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 86 L C -0.063 176.628 176.870 -0.298 0.000 1.078 86 L CA 0.023 54.706 54.840 -0.260 0.000 0.815 86 L CB 1.141 43.100 42.059 -0.168 0.000 1.162 86 L HN 0.810 nan 8.230 nan 0.000 0.435 87 V N 1.859 121.509 119.914 -0.441 0.000 3.074 87 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 87 V C -0.580 175.328 176.094 -0.309 0.000 1.117 87 V CA -0.704 61.368 62.300 -0.381 0.000 1.014 87 V CB 1.739 33.238 31.823 -0.541 0.000 1.057 87 V HN 0.934 nan 8.190 nan 0.000 0.438 91 I N 2.658 123.238 120.570 0.016 0.000 2.436 91 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 91 I C -2.469 173.628 176.117 -0.035 0.000 1.010 91 I CA -2.350 58.933 61.300 -0.028 0.000 1.098 91 I CB 2.444 40.400 38.000 -0.074 0.000 1.266 91 I HN 0.333 nan 8.210 nan 0.000 0.434 92 P HA -0.059 nan 4.420 nan 0.000 0.262 92 P C -0.267 177.028 177.300 -0.009 0.000 1.182 92 P CA -0.090 63.025 63.100 0.026 0.000 0.761 92 P CB 0.293 32.070 31.700 0.128 0.000 0.795 93 V N 3.033 122.990 119.914 0.072 0.000 2.338 93 V HA 0.235 4.355 4.120 -0.000 0.000 0.255 93 V C -0.367 175.855 176.094 0.215 0.000 1.082 93 V CA -0.599 61.749 62.300 0.082 0.000 0.951 93 V CB -1.128 30.728 31.823 0.056 0.000 1.102 93 V HN 0.239 nan 8.190 nan 0.000 0.489 94 Y N 4.080 124.383 120.300 0.005 0.000 2.411 94 Y HA 0.591 5.141 4.550 -0.000 0.000 0.333 94 Y C 0.837 176.739 175.900 0.002 0.000 1.186 94 Y CA 0.063 58.165 58.100 0.004 0.000 1.381 94 Y CB 0.769 39.231 38.460 0.003 0.000 1.273 94 Y HN 0.914 nan 8.280 nan 0.000 0.546 95 K N 0.361 120.823 120.400 0.102 0.000 2.502 95 K HA 0.450 4.770 4.320 -0.000 0.000 0.252 95 K C 0.263 176.874 176.600 0.019 0.000 1.043 95 K CA 0.072 56.387 56.287 0.046 0.000 0.999 95 K CB -0.193 32.317 32.500 0.016 0.000 1.343 95 K HN 0.731 nan 8.250 nan 0.000 0.513 96 D N -0.000 120.404 120.400 0.008 0.000 2.911 96 D HA -0.164 4.476 4.640 -0.000 0.000 0.227 96 D C -0.452 175.852 176.300 0.007 0.000 1.164 96 D CA 1.351 55.349 54.000 -0.004 0.000 0.782 96 D CB -0.981 39.803 40.800 -0.027 0.000 1.094 96 D HN 0.795 nan 8.370 nan 0.000 0.425 97 E N -1.367 118.849 120.200 0.027 0.000 2.791 97 E HA -0.235 4.115 4.350 -0.000 0.000 0.271 97 E C -0.225 176.405 176.600 0.051 0.000 1.044 97 E CA 1.125 57.546 56.400 0.035 0.000 0.814 97 E CB -0.995 28.716 29.700 0.019 0.000 1.400 97 E HN 0.522 nan 8.360 nan 0.000 0.423 98 K N 0.991 121.439 120.400 0.079 0.000 2.276 98 K HA 0.172 4.492 4.320 -0.000 0.000 0.283 98 K C 0.342 177.078 176.600 0.227 0.000 1.044 98 K CA -0.268 56.092 56.287 0.122 0.000 0.944 98 K CB 0.831 33.349 32.500 0.030 0.000 1.012 98 K HN 0.164 nan 8.250 nan 0.000 0.472 99 E N 4.066 124.366 120.200 0.167 0.000 2.289 99 E HA 0.076 4.426 4.350 -0.000 0.000 0.278 99 E C -0.742 175.945 176.600 0.145 0.000 1.032 99 E CA -0.444 56.026 56.400 0.117 0.000 0.854 99 E CB 0.643 30.379 29.700 0.060 0.000 1.046 99 E HN 0.427 nan 8.360 nan 0.000 0.409 100 I N 4.456 125.026 120.570 0.000 0.000 2.322 100 I HA 0.089 4.259 4.170 -0.000 0.000 0.292 100 I C 0.304 176.395 176.117 -0.044 0.000 1.060 100 I CA 0.096 61.315 61.300 -0.135 0.000 1.309 100 I CB 0.730 38.550 38.000 -0.301 0.000 1.415 100 I HN 0.542 nan 8.210 nan 0.000 0.492 101 E N 8.289 128.490 120.200 0.002 0.000 2.101 101 E HA 0.375 4.725 4.350 -0.000 0.000 0.260 101 E C -1.077 175.539 176.600 0.026 0.000 0.897 101 E CA -0.650 55.762 56.400 0.021 0.000 0.744 101 E CB 0.852 30.573 29.700 0.035 0.000 1.140 101 E HN 0.563 nan 8.360 nan 0.000 0.419 102 L N 4.084 125.326 121.223 0.031 0.000 2.380 102 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 102 L C 0.208 177.111 176.870 0.055 0.000 1.138 102 L CA -0.035 54.822 54.840 0.028 0.000 0.832 102 L CB 0.652 42.707 42.059 -0.007 0.000 1.124 102 L HN 0.403 nan 8.230 nan 0.000 0.454 103 K N 4.345 124.774 120.400 0.050 0.000 2.394 103 K HA 0.579 4.899 4.320 -0.000 0.000 0.260 103 K C -1.338 175.294 176.600 0.053 0.000 0.967 103 K CA -0.612 55.708 56.287 0.054 0.000 0.855 103 K CB 1.786 34.316 32.500 0.050 0.000 1.101 103 K HN 0.280 nan 8.250 nan 0.000 0.433 104 L N 1.976 123.228 121.223 0.049 0.000 2.334 104 L HA 0.496 4.836 4.340 -0.000 0.000 0.276 104 L C -0.185 176.709 176.870 0.039 0.000 1.014 104 L CA -0.198 54.664 54.840 0.037 0.000 0.815 104 L CB 1.901 43.963 42.059 0.006 0.000 1.268 104 L HN 0.703 nan 8.230 nan 0.000 0.428 105 S N 0.561 116.286 115.700 0.042 0.000 2.556 105 S HA 0.892 5.362 4.470 -0.000 0.000 0.271 105 S C -0.873 173.756 174.600 0.047 0.000 1.135 105 S CA -0.790 57.440 58.200 0.050 0.000 0.858 105 S CB 1.963 65.196 63.200 0.055 0.000 1.114 105 S HN 0.496 nan 8.310 nan 0.000 0.468 106 S N 1.125 116.868 115.700 0.071 0.000 2.542 106 S HA 0.670 5.139 4.470 -0.000 0.000 0.276 106 S C -3.211 171.491 174.600 0.169 0.000 1.148 106 S CA -0.985 57.261 58.200 0.076 0.000 0.886 106 S CB 1.351 64.523 63.200 -0.047 0.000 1.109 106 S HN 0.580 nan 8.310 nan 0.000 0.458 107 P HA 0.320 nan 4.420 nan 0.000 0.264 107 P C 0.846 178.250 177.300 0.174 0.000 1.193 107 P CA 1.162 64.334 63.100 0.119 0.000 0.763 107 P CB 0.360 32.104 31.700 0.073 0.000 0.810 108 G N 1.108 109.937 108.800 0.048 0.000 2.176 108 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 108 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 108 G C -0.158 174.514 174.900 -0.380 0.000 0.979 108 G CA -0.427 44.589 45.100 -0.140 0.000 0.641 108 G HN 0.427 nan 8.290 nan 0.000 0.530 109 F N 0.682 120.600 119.950 -0.054 0.000 2.561 109 F HA 0.608 5.135 4.527 -0.000 0.000 0.321 109 F C 0.757 176.529 175.800 -0.047 0.000 1.065 109 F CA -0.976 56.986 58.000 -0.063 0.000 0.934 109 F CB 1.355 40.314 39.000 -0.068 0.000 1.215 109 F HN 0.012 nan 8.300 nan 0.000 0.471 110 Q N 1.546 121.412 119.800 0.111 0.000 2.352 110 Q HA 0.153 4.493 4.340 -0.000 0.000 0.260 110 Q C -0.584 175.467 176.000 0.084 0.000 0.976 110 Q CA -0.587 55.253 55.803 0.062 0.000 0.881 110 Q CB 0.416 29.168 28.738 0.024 0.000 1.235 110 Q HN 0.409 nan 8.270 nan 0.000 0.419 111 N N 1.031 119.765 118.700 0.058 0.000 2.458 111 N HA 0.053 4.792 4.740 -0.000 0.000 0.258 111 N C -0.944 174.598 175.510 0.054 0.000 1.219 111 N CA 0.388 53.470 53.050 0.054 0.000 0.902 111 N CB 0.788 39.300 38.487 0.042 0.000 1.076 111 N HN 0.366 nan 8.380 nan 0.000 0.455 112 S N 0.366 116.102 115.700 0.059 0.000 2.500 112 S HA 0.431 4.901 4.470 -0.000 0.000 0.301 112 S C -0.348 174.299 174.600 0.079 0.000 1.092 112 S CA -0.748 57.496 58.200 0.073 0.000 1.030 112 S CB 1.539 64.796 63.200 0.095 0.000 1.031 112 S HN 0.354 nan 8.310 nan 0.000 0.483 113 S N 2.033 117.779 115.700 0.076 0.000 2.451 113 S HA 0.491 4.961 4.470 -0.000 0.000 0.301 113 S C -1.451 173.212 174.600 0.104 0.000 1.116 113 S CA -0.437 57.809 58.200 0.076 0.000 1.093 113 S CB 0.503 63.726 63.200 0.038 0.000 1.017 113 S HN 0.647 nan 8.310 nan 0.000 0.482 114 Y N 3.188 123.472 120.300 -0.028 0.000 2.376 114 Y HA 0.419 4.969 4.550 -0.000 0.000 0.326 114 Y C -0.123 175.739 175.900 -0.062 0.000 0.970 114 Y CA -0.730 57.341 58.100 -0.047 0.000 1.248 114 Y CB 0.615 39.032 38.460 -0.073 0.000 1.117 114 Y HN 0.547 nan 8.280 nan 0.000 0.476 115 R N 7.074 127.481 120.500 -0.156 0.000 2.229 115 R HA 0.578 4.918 4.340 -0.000 0.000 0.328 115 R C -0.803 175.425 176.300 -0.120 0.000 1.009 115 R CA -0.532 55.511 56.100 -0.096 0.000 0.864 115 R CB 0.909 31.154 30.300 -0.091 0.000 1.085 115 R HN 0.707 nan 8.270 nan 0.000 0.453 116 I N -1.709 118.832 120.570 -0.049 0.000 2.892 116 I HA 0.470 4.640 4.170 -0.000 0.000 0.306 116 I C 0.678 176.769 176.117 -0.043 0.000 1.078 116 I CA -1.186 60.087 61.300 -0.044 0.000 1.032 116 I CB 2.590 40.587 38.000 -0.005 0.000 1.229 116 I HN 0.501 nan 8.210 nan 0.000 0.435 117 R N 1.382 121.861 120.500 -0.034 0.000 2.066 117 R HA 0.244 4.584 4.340 -0.000 0.000 0.224 117 R C -0.001 176.286 176.300 -0.021 0.000 1.122 117 R CA 0.869 56.958 56.100 -0.019 0.000 0.974 117 R CB 0.438 30.729 30.300 -0.015 0.000 0.871 117 R HN 0.563 nan 8.270 nan 0.000 0.435 118 K N -0.898 119.484 120.400 -0.029 0.000 2.426 118 K HA 0.274 4.594 4.320 -0.000 0.000 0.251 118 K C -2.254 174.316 176.600 -0.051 0.000 0.941 118 K CA -2.281 53.987 56.287 -0.033 0.000 0.808 118 K CB 1.716 34.207 32.500 -0.015 0.000 1.265 118 K HN -0.231 nan 8.250 nan 0.000 0.432 119 P HA -0.255 nan 4.420 nan 0.000 0.217 119 P C 1.268 178.533 177.300 -0.059 0.000 1.158 119 P CA 2.308 65.363 63.100 -0.075 0.000 0.887 119 P CB 0.317 31.983 31.700 -0.055 0.000 0.792 120 E N 0.379 120.559 120.200 -0.033 0.000 2.267 120 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 120 E C 1.766 178.355 176.600 -0.018 0.000 0.998 120 E CA 1.393 57.782 56.400 -0.019 0.000 0.830 120 E CB -1.467 28.229 29.700 -0.007 0.000 0.751 120 E HN 0.510 nan 8.360 nan 0.000 0.491 121 E N -0.839 119.349 120.200 -0.020 0.000 2.265 121 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 121 E C 1.931 178.531 176.600 0.000 0.000 0.996 121 E CA 0.931 57.330 56.400 -0.002 0.000 0.832 121 E CB -0.053 29.649 29.700 0.003 0.000 0.756 121 E HN 0.433 nan 8.360 nan 0.000 0.491 122 L N 1.244 122.429 121.223 -0.063 0.000 2.395 122 L HA 0.023 4.363 4.340 -0.000 0.000 0.218 122 L C 0.053 176.865 176.870 -0.098 0.000 1.130 122 L CA 0.844 55.579 54.840 -0.175 0.000 0.826 122 L CB -0.410 41.384 42.059 -0.442 0.000 0.941 122 L HN -0.108 nan 8.230 nan 0.000 0.451 123 N N 0.852 119.539 118.700 -0.022 0.000 2.411 123 N HA 0.276 5.016 4.740 -0.000 0.000 0.261 123 N C 0.971 176.509 175.510 0.047 0.000 1.248 123 N CA 0.998 54.069 53.050 0.035 0.000 0.885 123 N CB 0.239 38.742 38.487 0.026 0.000 1.062 123 N HN 0.319 nan 8.380 nan 0.000 0.471 124 E N -0.277 119.967 120.200 0.074 0.000 3.673 124 E HA -0.248 4.102 4.350 -0.000 0.000 0.309 124 E C -0.193 176.441 176.600 0.057 0.000 0.819 124 E CA 1.314 57.748 56.400 0.056 0.000 1.111 124 E CB -1.873 27.848 29.700 0.035 0.000 1.561 124 E HN 0.477 nan 8.360 nan 0.000 0.450 125 K N -1.016 119.425 120.400 0.069 0.000 2.138 125 K HA 0.750 5.070 4.320 -0.000 0.000 0.251 125 K C 0.278 176.920 176.600 0.069 0.000 1.015 125 K CA -0.401 55.918 56.287 0.054 0.000 0.917 125 K CB 1.162 33.672 32.500 0.016 0.000 1.021 125 K HN 0.573 nan 8.250 nan 0.000 0.485 126 L N 1.896 123.161 121.223 0.069 0.000 2.349 126 L HA 0.428 4.767 4.340 -0.000 0.000 0.278 126 L C -0.946 175.954 176.870 0.051 0.000 0.996 126 L CA -0.213 54.654 54.840 0.045 0.000 0.825 126 L CB 0.920 43.000 42.059 0.036 0.000 1.243 126 L HN 0.454 nan 8.230 nan 0.000 0.412 127 I N 5.709 126.245 120.570 -0.056 0.000 2.306 127 I HA 0.549 4.719 4.170 -0.000 0.000 0.288 127 I C 0.085 176.029 176.117 -0.288 0.000 1.036 127 I CA -0.493 60.741 61.300 -0.111 0.000 1.221 127 I CB 1.366 39.257 38.000 -0.181 0.000 1.385 127 I HN 0.779 nan 8.210 nan 0.000 0.472 128 A N 8.110 130.523 122.820 -0.679 0.000 2.271 128 A HA 0.694 5.014 4.320 -0.000 0.000 0.317 128 A C -0.238 177.083 177.584 -0.439 0.000 1.245 128 A CA -0.535 51.054 52.037 -0.746 0.000 0.857 128 A CB 0.616 18.849 19.000 -1.278 0.000 1.175 128 A HN 0.695 nan 8.150 nan 0.000 0.512 129 L N 1.745 122.776 121.223 -0.321 0.000 2.453 129 L HA 0.244 4.584 4.340 -0.000 0.000 0.261 129 L C -0.272 176.626 176.870 0.048 0.000 1.179 129 L CA -0.626 54.135 54.840 -0.131 0.000 0.813 129 L CB 0.579 42.501 42.059 -0.228 0.000 1.110 129 L HN 0.590 nan 8.230 nan 0.000 0.466 130 D N 1.844 122.328 120.400 0.140 0.000 2.249 130 D HA 0.120 4.760 4.640 -0.000 0.000 0.246 130 D C 0.004 176.378 176.300 0.123 0.000 1.114 130 D CA -0.329 53.719 54.000 0.080 0.000 0.854 130 D CB 1.567 42.359 40.800 -0.013 0.000 1.132 130 D HN 0.311 nan 8.370 nan 0.000 0.461 131 K N 2.013 122.357 120.400 -0.094 0.000 2.489 131 K HA -0.040 4.280 4.320 -0.000 0.000 0.278 131 K C 0.056 176.444 176.600 -0.353 0.000 1.000 131 K CA -0.074 55.886 56.287 -0.545 0.000 1.012 131 K CB 0.566 32.785 32.500 -0.469 0.000 0.903 131 K HN 0.319 nan 8.250 nan 0.000 0.485 132 E N 1.698 121.668 120.200 -0.384 0.000 2.529 132 E HA -0.085 4.265 4.350 -0.000 0.000 0.259 132 E C 0.835 177.315 176.600 -0.200 0.000 0.966 132 E CA 1.192 57.458 56.400 -0.223 0.000 0.937 132 E CB 0.284 29.866 29.700 -0.196 0.000 0.923 132 E HN 0.927 nan 8.360 nan 0.000 0.468 133 G N 3.056 111.775 108.800 -0.135 0.000 2.258 133 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.233 133 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.233 133 G C 0.472 175.318 174.900 -0.091 0.000 1.006 133 G CA 0.185 45.221 45.100 -0.107 0.000 0.620 133 G HN 0.659 nan 8.290 nan 0.000 0.511 134 I N 0.071 120.573 120.570 -0.115 0.000 2.720 134 I HA 0.678 4.848 4.170 -0.000 0.000 0.287 134 I C 1.170 177.247 176.117 -0.067 0.000 1.090 134 I CA 0.392 61.648 61.300 -0.074 0.000 1.384 134 I CB 1.478 39.410 38.000 -0.114 0.000 1.420 134 I HN 0.218 nan 8.210 nan 0.000 0.575 135 T N -0.300 114.246 114.554 -0.013 0.000 3.182 135 T HA 0.371 4.721 4.350 -0.000 0.000 0.277 135 T C -0.207 174.324 174.700 -0.283 0.000 1.013 135 T CA -0.283 61.759 62.100 -0.095 0.000 0.900 135 T CB -0.768 68.062 68.868 -0.062 0.000 1.098 135 T HN 0.775 nan 8.240 nan 0.000 0.543 136 H N 1.252 120.234 119.070 -0.147 0.000 2.727 136 H HA 0.600 5.156 4.556 -0.000 0.000 0.330 136 H C -0.307 174.869 175.328 -0.254 0.000 0.986 136 H CA -0.818 55.133 56.048 -0.161 0.000 1.251 136 H CB 0.986 30.641 29.762 -0.177 0.000 1.493 136 H HN -0.034 nan 8.280 nan 0.000 0.515 137 R N 2.420 122.936 120.500 0.026 0.000 2.346 137 R HA 0.197 4.537 4.340 -0.000 0.000 0.311 137 R C -0.514 175.903 176.300 0.196 0.000 0.983 137 R CA -0.932 55.201 56.100 0.055 0.000 0.880 137 R CB 1.399 31.719 30.300 0.034 0.000 1.100 137 R HN 0.496 nan 8.270 nan 0.000 0.453 138 F N 3.828 123.823 119.950 0.076 0.000 2.578 138 F HA -0.023 4.504 4.527 -0.000 0.000 0.376 138 F C 0.747 176.522 175.800 -0.041 0.000 1.085 138 F CA 0.268 58.260 58.000 -0.013 0.000 1.260 138 F CB 0.505 39.488 39.000 -0.028 0.000 1.095 138 F HN 0.406 nan 8.300 nan 0.000 0.573 139 I N 2.607 122.695 120.570 -0.803 0.000 3.366 139 I HA 0.167 4.337 4.170 -0.000 0.000 0.267 139 I C 0.296 175.840 176.117 -0.955 0.000 1.149 139 I CA 0.457 61.415 61.300 -0.571 0.000 1.436 139 I CB -0.547 37.329 38.000 -0.207 0.000 1.379 139 I HN 0.448 nan 8.210 nan 0.000 0.460 140 S N 0.640 115.514 115.700 -1.376 0.000 2.550 140 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 140 S C -0.637 173.386 174.600 -0.961 0.000 1.145 140 S CA -0.670 56.861 58.200 -1.115 0.000 0.852 140 S CB 3.092 65.670 63.200 -1.038 0.000 1.119 140 S HN 0.117 nan 8.310 nan 0.000 0.465 141 R N 1.679 121.863 120.500 -0.527 0.000 2.387 141 R HA 0.560 4.900 4.340 -0.000 0.000 0.314 141 R C -2.069 173.932 176.300 -0.499 0.000 0.958 141 R CA -0.457 55.492 56.100 -0.253 0.000 0.846 141 R CB 0.362 30.717 30.300 0.093 0.000 1.147 141 R HN 0.562 nan 8.270 nan 0.000 0.447 142 F N 3.169 123.106 119.950 -0.022 0.000 2.467 142 F HA 0.448 4.975 4.527 -0.000 0.000 0.336 142 F C 0.595 176.377 175.800 -0.031 0.000 1.123 142 F CA -0.751 57.225 58.000 -0.040 0.000 0.964 142 F CB 1.615 40.568 39.000 -0.078 0.000 1.136 142 F HN 0.196 nan 8.300 nan 0.000 0.447 143 K N 1.611 122.102 120.400 0.152 0.000 2.295 143 K HA 0.440 4.760 4.320 -0.000 0.000 0.270 143 K C 0.405 177.016 176.600 0.018 0.000 1.011 143 K CA -0.210 56.111 56.287 0.057 0.000 0.953 143 K CB 0.883 33.392 32.500 0.015 0.000 0.956 143 K HN 0.804 nan 8.250 nan 0.000 0.477 144 T N -1.840 112.699 114.554 -0.025 0.000 2.762 144 T HA 0.529 4.879 4.350 -0.000 0.000 0.272 144 T C 0.603 175.196 174.700 -0.178 0.000 0.982 144 T CA -0.903 61.153 62.100 -0.073 0.000 1.013 144 T CB 1.185 70.036 68.868 -0.029 0.000 1.309 144 T HN 0.517 nan 8.240 nan 0.000 0.572 145 G N -0.467 108.218 108.800 -0.192 0.000 2.653 145 G HA2 0.469 4.429 3.960 -0.000 0.000 0.265 145 G HA3 0.469 4.429 3.960 -0.000 0.000 0.265 145 G C -0.730 173.994 174.900 -0.293 0.000 1.237 145 G CA -0.860 44.057 45.100 -0.305 0.000 0.946 145 G HN 0.534 nan 8.290 nan 0.000 0.522 146 F N 0.234 120.071 119.950 -0.188 0.000 2.543 146 F HA 0.210 4.737 4.527 -0.000 0.000 0.375 146 F C 1.384 177.122 175.800 -0.103 0.000 1.075 146 F CA 0.719 58.509 58.000 -0.350 0.000 1.225 146 F CB 0.495 39.225 39.000 -0.450 0.000 1.099 146 F HN 0.522 nan 8.300 nan 0.000 0.561 147 Q N 1.775 121.735 119.800 0.266 0.000 2.456 147 Q HA -0.156 4.184 4.340 -0.000 0.000 0.325 147 Q C -2.438 173.642 176.000 0.134 0.000 1.453 147 Q CA -0.246 55.448 55.803 -0.181 0.000 0.848 147 Q CB -1.316 27.175 28.738 -0.412 0.000 1.123 147 Q HN 0.318 nan 8.270 nan 0.000 0.374 148 P HA -0.019 nan 4.420 nan 0.000 0.268 148 P C 0.223 177.763 177.300 0.399 0.000 1.282 148 P CA 0.307 63.553 63.100 0.243 0.000 0.880 148 P CB 1.021 32.812 31.700 0.153 0.000 0.971 149 K N 2.998 123.616 120.400 0.364 0.000 2.228 149 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 149 K C 0.650 177.307 176.600 0.095 0.000 1.051 149 K CA 0.873 57.300 56.287 0.233 0.000 0.960 149 K CB 0.173 32.777 32.500 0.173 0.000 0.743 149 K HN 0.544 nan 8.250 nan 0.000 0.458 150 S N -1.503 114.263 115.700 0.109 0.000 2.596 150 S HA 0.621 5.091 4.470 -0.000 0.000 0.270 150 S C -0.923 173.710 174.600 0.056 0.000 1.155 150 S CA -0.520 57.725 58.200 0.075 0.000 0.827 150 S CB 1.558 64.811 63.200 0.088 0.000 1.130 150 S HN 0.233 nan 8.310 nan 0.000 0.467 151 V N -1.175 118.760 119.914 0.033 0.000 2.789 151 V HA 0.915 5.035 4.120 -0.000 0.000 0.311 151 V C -0.792 175.294 176.094 -0.013 0.000 1.073 151 V CA -0.838 61.448 62.300 -0.024 0.000 0.921 151 V CB 1.724 33.506 31.823 -0.069 0.000 1.009 151 V HN 1.271 nan 8.190 nan 0.000 0.426 152 R N 3.327 123.793 120.500 -0.056 0.000 2.515 152 R HA 0.550 4.890 4.340 -0.000 0.000 0.291 152 R C -1.786 174.488 176.300 -0.043 0.000 1.046 152 R CA -0.664 55.446 56.100 0.017 0.000 0.914 152 R CB 1.623 31.970 30.300 0.079 0.000 1.191 152 R HN 0.746 nan 8.270 nan 0.000 0.435 153 F N 5.663 125.649 119.950 0.061 0.000 2.541 153 F HA 0.102 4.629 4.527 -0.000 0.000 0.378 153 F C 1.703 177.534 175.800 0.051 0.000 1.068 153 F CA 0.070 58.101 58.000 0.052 0.000 1.199 153 F CB 0.810 39.850 39.000 0.067 0.000 1.091 153 F HN 0.537 nan 8.300 nan 0.000 0.555 154 I N -1.014 119.675 120.570 0.198 0.000 3.941 154 I HA 0.251 4.421 4.170 -0.000 0.000 0.321 154 I C -0.280 175.920 176.117 0.139 0.000 1.284 154 I CA -0.017 61.365 61.300 0.136 0.000 1.226 154 I CB -0.017 38.027 38.000 0.074 0.000 1.045 154 I HN 0.501 nan 8.210 nan 0.000 0.420 155 D N -1.062 119.451 120.400 0.188 0.000 3.309 155 D HA 0.157 4.797 4.640 -0.000 0.000 0.335 155 D C 0.294 176.702 176.300 0.180 0.000 1.393 155 D CA -0.597 53.491 54.000 0.146 0.000 0.963 155 D CB -0.131 40.728 40.800 0.098 0.000 1.431 155 D HN -0.297 nan 8.370 nan 0.000 0.583 156 N N -1.346 117.420 118.700 0.110 0.000 2.289 156 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 156 N C 1.061 176.657 175.510 0.144 0.000 1.016 156 N CA 2.184 55.272 53.050 0.063 0.000 0.872 156 N CB -0.176 38.348 38.487 0.063 0.000 0.973 156 N HN 0.717 nan 8.380 nan 0.000 0.433 157 T N -4.272 110.428 114.554 0.243 0.000 3.130 157 T HA 0.346 4.696 4.350 -0.000 0.000 0.288 157 T C 0.381 175.199 174.700 0.196 0.000 0.936 157 T CA -0.451 61.811 62.100 0.270 0.000 0.897 157 T CB 0.730 69.659 68.868 0.102 0.000 1.178 157 T HN -0.133 nan 8.240 nan 0.000 0.543 158 R N 0.680 121.286 120.500 0.177 0.000 2.460 158 R HA 0.803 5.142 4.340 -0.000 0.000 0.303 158 R C -1.188 175.066 176.300 -0.077 0.000 0.968 158 R CA -0.624 55.479 56.100 0.004 0.000 0.889 158 R CB 1.846 32.141 30.300 -0.010 0.000 1.123 158 R HN 0.217 nan 8.270 nan 0.000 0.455 159 L N 1.534 122.623 121.223 -0.224 0.000 2.362 159 L HA 0.671 5.011 4.340 -0.000 0.000 0.271 159 L C -0.444 176.313 176.870 -0.188 0.000 1.002 159 L CA -0.940 53.709 54.840 -0.319 0.000 0.818 159 L CB 2.182 43.963 42.059 -0.463 0.000 1.298 159 L HN 0.675 nan 8.230 nan 0.000 0.420 160 A N 4.508 127.246 122.820 -0.136 0.000 2.276 160 A HA 0.803 5.123 4.320 -0.000 0.000 0.316 160 A C -0.555 176.982 177.584 -0.079 0.000 1.229 160 A CA -0.297 51.680 52.037 -0.101 0.000 0.851 160 A CB 0.274 19.242 19.000 -0.053 0.000 1.165 160 A HN 0.662 nan 8.150 nan 0.000 0.513 161 I N 4.301 124.820 120.570 -0.085 0.000 2.563 161 I HA 0.242 4.412 4.170 -0.000 0.000 0.276 161 I C -2.613 173.491 176.117 -0.022 0.000 1.074 161 I CA -1.864 59.410 61.300 -0.044 0.000 1.124 161 I CB 1.986 39.951 38.000 -0.058 0.000 1.225 161 I HN 0.365 nan 8.210 nan 0.000 0.482 162 P HA 0.161 nan 4.420 nan 0.000 0.268 162 P C -0.838 176.541 177.300 0.131 0.000 1.204 162 P CA 0.142 63.298 63.100 0.094 0.000 0.768 162 P CB 0.556 32.363 31.700 0.179 0.000 0.842 163 L N 3.846 125.151 121.223 0.138 0.000 2.298 163 L HA 0.280 4.619 4.340 -0.000 0.000 0.284 163 L C 1.401 178.422 176.870 0.252 0.000 1.013 163 L CA -0.665 54.268 54.840 0.155 0.000 0.824 163 L CB 1.333 43.426 42.059 0.058 0.000 1.221 163 L HN 0.290 nan 8.230 nan 0.000 0.418 164 L N 1.911 123.278 121.223 0.240 0.000 2.275 164 L HA -0.029 4.311 4.340 -0.000 0.000 0.215 164 L C 1.428 178.374 176.870 0.127 0.000 1.119 164 L CA 1.562 56.520 54.840 0.197 0.000 0.790 164 L CB -0.015 42.207 42.059 0.271 0.000 0.919 164 L HN 0.631 nan 8.230 nan 0.000 0.443 165 E N -0.638 119.634 120.200 0.120 0.000 2.995 165 E HA 0.222 4.572 4.350 -0.000 0.000 0.203 165 E C -0.979 175.689 176.600 0.113 0.000 0.980 165 E CA -0.077 56.359 56.400 0.060 0.000 1.172 165 E CB 0.077 29.764 29.700 -0.020 0.000 1.088 165 E HN 0.208 nan 8.360 nan 0.000 0.463 166 D N -0.804 119.695 120.400 0.165 0.000 2.626 166 D HA 0.176 4.816 4.640 -0.000 0.000 0.278 166 D C -0.343 176.053 176.300 0.160 0.000 1.211 166 D CA -0.372 53.713 54.000 0.143 0.000 0.903 166 D CB 1.355 42.212 40.800 0.094 0.000 1.408 166 D HN -0.030 nan 8.370 nan 0.000 0.454 167 E N -0.238 119.992 120.200 0.051 0.000 2.359 167 E HA 0.418 4.768 4.350 -0.000 0.000 0.187 167 E C 0.412 176.836 176.600 -0.294 0.000 1.081 167 E CA -0.317 56.106 56.400 0.040 0.000 0.929 167 E CB 0.383 30.092 29.700 0.016 0.000 1.086 167 E HN 0.452 nan 8.360 nan 0.000 0.462 171 V N 2.491 122.293 119.914 -0.188 0.000 2.334 171 V HA 0.536 4.656 4.120 -0.000 0.000 0.281 171 V C -0.154 175.837 176.094 -0.171 0.000 1.016 171 V CA -0.585 61.612 62.300 -0.171 0.000 0.832 171 V CB 1.530 33.255 31.823 -0.163 0.000 0.999 171 V HN 0.434 nan 8.190 nan 0.000 0.439 172 L N 3.986 125.095 121.223 -0.189 0.000 2.381 172 L HA 0.651 4.991 4.340 -0.000 0.000 0.274 172 L C -0.801 175.918 176.870 -0.252 0.000 0.988 172 L CA -0.413 54.285 54.840 -0.237 0.000 0.824 172 L CB 2.001 43.910 42.059 -0.250 0.000 1.263 172 L HN 0.533 nan 8.230 nan 0.000 0.410 173 D N 4.639 124.874 120.400 -0.274 0.000 2.313 173 D HA 0.176 4.816 4.640 -0.000 0.000 0.239 173 D C 1.136 177.211 176.300 -0.375 0.000 1.142 173 D CA -0.284 53.573 54.000 -0.239 0.000 0.847 173 D CB 1.352 42.044 40.800 -0.180 0.000 1.082 173 D HN 0.603 nan 8.370 nan 0.000 0.480 174 I N 1.280 121.675 120.570 -0.291 0.000 3.001 174 I HA -0.058 4.112 4.170 -0.000 0.000 0.268 174 I C 1.240 177.250 176.117 -0.178 0.000 1.267 174 I CA 0.152 61.278 61.300 -0.290 0.000 1.472 174 I CB -0.110 37.795 38.000 -0.159 0.000 1.089 174 I HN 0.069 nan 8.210 nan 0.000 0.468 175 N N 1.964 120.567 118.700 -0.162 0.000 2.120 175 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 175 N C 1.932 177.415 175.510 -0.044 0.000 1.024 175 N CA 2.158 55.166 53.050 -0.070 0.000 0.852 175 N CB -0.089 38.373 38.487 -0.042 0.000 1.003 175 N HN 0.691 nan 8.380 nan 0.000 0.424 176 S N -3.129 112.477 115.700 -0.157 0.000 2.589 176 S HA 0.360 4.830 4.470 -0.000 0.000 0.235 176 S C 1.340 175.783 174.600 -0.262 0.000 1.051 176 S CA 0.497 58.622 58.200 -0.125 0.000 0.978 176 S CB 1.027 64.161 63.200 -0.111 0.000 0.929 176 S HN 0.346 nan 8.310 nan 0.000 0.523 177 G N 1.652 109.976 108.800 -0.795 0.000 2.179 177 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 177 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 177 G C -0.076 174.530 174.900 -0.489 0.000 0.977 177 G CA 0.360 44.799 45.100 -1.102 0.000 0.641 177 G HN 0.816 nan 8.290 nan 0.000 0.533 178 Q N 0.704 120.306 119.800 -0.330 0.000 2.286 178 Q HA 0.454 4.794 4.340 -0.000 0.000 0.290 178 Q C -0.091 175.779 176.000 -0.217 0.000 1.049 178 Q CA 1.110 56.788 55.803 -0.209 0.000 0.923 178 Q CB 0.390 29.037 28.738 -0.152 0.000 1.183 178 Q HN 0.307 nan 8.270 nan 0.000 0.383 179 T N 2.993 117.445 114.554 -0.170 0.000 2.912 179 T HA 0.558 4.908 4.350 -0.000 0.000 0.299 179 T C -1.917 172.704 174.700 -0.132 0.000 1.052 179 T CA -0.626 61.375 62.100 -0.164 0.000 0.996 179 T CB 1.692 70.460 68.868 -0.168 0.000 1.070 179 T HN 0.445 nan 8.240 nan 0.000 0.465 180 V N 4.730 124.562 119.914 -0.136 0.000 2.789 180 V HA 0.739 4.859 4.120 -0.000 0.000 0.311 180 V C -0.642 175.360 176.094 -0.154 0.000 1.073 180 V CA -1.050 61.175 62.300 -0.125 0.000 0.921 180 V CB 1.982 33.741 31.823 -0.106 0.000 1.009 180 V HN 0.965 nan 8.190 nan 0.000 0.426 181 R N 4.797 125.206 120.500 -0.151 0.000 2.265 181 R HA 0.631 4.971 4.340 -0.000 0.000 0.319 181 R C -1.543 174.629 176.300 -0.212 0.000 1.006 181 R CA -0.532 55.454 56.100 -0.191 0.000 0.880 181 R CB 1.054 31.253 30.300 -0.169 0.000 1.077 181 R HN 0.631 nan 8.270 nan 0.000 0.454 182 L N 2.840 123.868 121.223 -0.325 0.000 2.289 182 L HA 0.441 4.781 4.340 -0.000 0.000 0.285 182 L C -0.431 176.215 176.870 -0.372 0.000 1.049 182 L CA 0.330 54.918 54.840 -0.419 0.000 0.804 182 L CB 1.920 43.440 42.059 -0.899 0.000 1.195 182 L HN 0.642 nan 8.230 nan 0.000 0.428 183 S N 3.499 119.152 115.700 -0.079 0.000 2.541 183 S HA 0.699 5.169 4.470 -0.000 0.000 0.280 183 S C -2.569 172.082 174.600 0.084 0.000 1.112 183 S CA -0.954 57.204 58.200 -0.071 0.000 0.925 183 S CB 2.346 65.478 63.200 -0.112 0.000 1.067 183 S HN 0.389 nan 8.310 nan 0.000 0.479 184 P HA 0.385 nan 4.420 nan 0.000 0.277 184 P C -2.835 174.244 177.300 -0.368 0.000 1.276 184 P CA -1.493 61.333 63.100 -0.457 0.000 0.788 184 P CB -1.057 30.252 31.700 -0.653 0.000 1.114 185 P HA -0.049 nan 4.420 nan 0.000 0.269 185 P C 1.042 178.324 177.300 -0.029 0.000 1.211 185 P CA 0.335 63.327 63.100 -0.180 0.000 0.781 185 P CB 0.169 31.814 31.700 -0.091 0.000 0.877 186 E N 3.485 123.659 120.200 -0.043 0.000 2.086 186 E HA -0.296 4.054 4.350 -0.000 0.000 0.200 186 E C 1.601 178.182 176.600 -0.031 0.000 1.012 186 E CA 2.466 58.850 56.400 -0.026 0.000 0.812 186 E CB -0.631 29.049 29.700 -0.034 0.000 0.743 186 E HN 0.517 nan 8.360 nan 0.000 0.453 187 K N -1.275 119.072 120.400 -0.089 0.000 2.211 187 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 187 K C 1.734 178.196 176.600 -0.230 0.000 1.047 187 K CA 1.615 57.790 56.287 -0.186 0.000 0.935 187 K CB -0.459 31.870 32.500 -0.285 0.000 0.728 187 K HN 0.233 nan 8.250 nan 0.000 0.452 188 Y N 2.197 122.504 120.300 0.012 0.000 2.230 188 Y HA 0.001 4.551 4.550 -0.000 0.000 0.294 188 Y C 2.467 178.410 175.900 0.071 0.000 1.120 188 Y CA 1.258 59.390 58.100 0.053 0.000 1.129 188 Y CB -0.243 38.282 38.460 0.107 0.000 1.040 188 Y HN 0.073 nan 8.280 nan 0.000 0.519 189 K N 1.829 122.377 120.400 0.248 0.000 2.160 189 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 189 K C 1.657 178.385 176.600 0.212 0.000 1.047 189 K CA 2.124 58.581 56.287 0.283 0.000 0.930 189 K CB -0.522 32.053 32.500 0.125 0.000 0.720 189 K HN 0.404 nan 8.250 nan 0.000 0.450 190 K N 1.034 121.498 120.400 0.107 0.000 2.362 190 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 190 K C 1.360 177.994 176.600 0.056 0.000 1.046 190 K CA 1.174 57.499 56.287 0.063 0.000 0.952 190 K CB 0.041 32.554 32.500 0.021 0.000 0.753 190 K HN 0.166 nan 8.250 nan 0.000 0.466 191 K N 1.034 121.468 120.400 0.057 0.000 2.400 191 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 191 K C 0.406 176.995 176.600 -0.019 0.000 1.033 191 K CA 0.318 56.613 56.287 0.012 0.000 1.021 191 K CB -0.427 32.074 32.500 0.003 0.000 0.808 191 K HN 0.133 nan 8.250 nan 0.000 0.505 192 L N -1.042 120.212 121.223 0.052 0.000 7.692 192 L HA -0.299 4.041 4.340 -0.000 0.000 0.063 192 L C 0.768 177.537 176.870 -0.168 0.000 1.303 192 L CA 0.964 55.871 54.840 0.111 0.000 1.475 192 L CB -1.870 40.238 42.059 0.082 0.000 2.877 192 L HN 0.431 nan 8.230 nan 0.000 1.176 193 G N -0.362 108.407 108.800 -0.052 0.000 2.298 193 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.287 193 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.287 193 G C -0.459 174.287 174.900 -0.257 0.000 1.075 193 G CA 0.382 45.378 45.100 -0.173 0.000 0.960 193 G HN 0.458 nan 8.290 nan 0.000 0.502 194 F N -1.028 118.937 119.950 0.024 0.000 2.410 194 F HA 0.512 5.039 4.527 -0.000 0.000 0.348 194 F C 1.469 177.298 175.800 0.048 0.000 1.106 194 F CA -0.347 57.686 58.000 0.055 0.000 1.163 194 F CB 1.496 40.535 39.000 0.064 0.000 1.129 194 F HN -0.027 nan 8.300 nan 0.000 0.516 195 V N -0.004 120.020 119.914 0.183 0.000 3.097 195 V HA 0.215 4.335 4.120 -0.000 0.000 0.223 195 V C 0.190 176.360 176.094 0.127 0.000 1.199 195 V CA 0.211 62.572 62.300 0.103 0.000 1.260 195 V CB 0.049 31.881 31.823 0.015 0.000 1.155 195 V HN 0.550 nan 8.190 nan 0.000 0.509 196 E N 0.606 120.894 120.200 0.147 0.000 2.410 196 E HA 0.622 4.971 4.350 -0.000 0.000 0.269 196 E C -1.021 175.687 176.600 0.180 0.000 0.937 196 E CA -0.144 56.348 56.400 0.153 0.000 0.793 196 E CB 2.382 32.173 29.700 0.151 0.000 1.314 196 E HN 0.527 nan 8.360 nan 0.000 0.447 197 T N -2.184 112.472 114.554 0.170 0.000 2.901 197 T HA 0.838 5.187 4.350 -0.000 0.000 0.293 197 T C 0.023 174.826 174.700 0.172 0.000 1.084 197 T CA -0.849 61.363 62.100 0.187 0.000 1.008 197 T CB 0.913 69.871 68.868 0.151 0.000 1.170 197 T HN 0.470 nan 8.240 nan 0.000 0.509 198 I N -1.322 119.357 120.570 0.181 0.000 2.730 198 I HA 0.787 4.956 4.170 -0.000 0.000 0.298 198 I C -0.476 175.713 176.117 0.121 0.000 1.089 198 I CA -1.097 60.273 61.300 0.115 0.000 1.041 198 I CB 2.360 40.374 38.000 0.023 0.000 1.235 198 I HN 0.662 nan 8.210 nan 0.000 0.423 199 S N 4.740 120.492 115.700 0.087 0.000 2.454 199 S HA 0.705 5.175 4.470 -0.000 0.000 0.306 199 S C -0.640 173.970 174.600 0.016 0.000 1.100 199 S CA -0.607 57.645 58.200 0.087 0.000 1.087 199 S CB 0.796 64.055 63.200 0.098 0.000 1.019 199 S HN 0.567 nan 8.310 nan 0.000 0.480 200 I N 7.112 127.675 120.570 -0.011 0.000 2.621 200 I HA 0.305 4.475 4.170 -0.000 0.000 0.276 200 I C -1.983 174.130 176.117 -0.006 0.000 1.118 200 I CA -2.184 59.046 61.300 -0.116 0.000 1.159 200 I CB 1.652 39.428 38.000 -0.375 0.000 1.357 200 I HN 0.441 nan 8.210 nan 0.000 0.513 201 P HA -0.180 nan 4.420 nan 0.000 0.217 201 P C 1.434 178.720 177.300 -0.024 0.000 1.150 201 P CA 1.185 64.296 63.100 0.017 0.000 0.832 201 P CB 0.105 31.821 31.700 0.028 0.000 0.787 202 E N -0.650 119.502 120.200 -0.079 0.000 2.209 202 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 202 E C 0.884 177.262 176.600 -0.370 0.000 0.993 202 E CA 1.424 57.692 56.400 -0.220 0.000 0.819 202 E CB -1.122 28.413 29.700 -0.275 0.000 0.745 202 E HN 0.450 nan 8.360 nan 0.000 0.477 203 H N 0.217 119.293 119.070 0.010 0.000 2.672 203 H HA 0.133 4.689 4.556 -0.000 0.000 0.277 203 H C 0.127 175.473 175.328 0.030 0.000 1.074 203 H CA 0.232 56.291 56.048 0.018 0.000 1.173 203 H CB 0.238 30.003 29.762 0.006 0.000 1.558 203 H HN 0.149 nan 8.280 nan 0.000 0.539 204 N N 2.033 120.790 118.700 0.095 0.000 2.740 204 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 204 N C -1.055 174.519 175.510 0.107 0.000 1.062 204 N CA 0.667 53.766 53.050 0.081 0.000 0.704 204 N CB -0.952 37.572 38.487 0.061 0.000 0.968 204 N HN 0.550 nan 8.380 nan 0.000 0.547 205 E N -0.401 119.888 120.200 0.148 0.000 2.288 205 E HA 0.558 4.907 4.350 -0.000 0.000 0.268 205 E C -1.075 175.685 176.600 0.267 0.000 0.885 205 E CA -1.109 55.417 56.400 0.209 0.000 0.767 205 E CB 1.624 31.531 29.700 0.345 0.000 1.220 205 E HN 0.153 nan 8.360 nan 0.000 0.427 206 L N 2.878 124.270 121.223 0.282 0.000 2.343 206 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 206 L C -1.968 175.140 176.870 0.396 0.000 0.996 206 L CA -0.422 54.603 54.840 0.310 0.000 0.831 206 L CB 0.500 42.676 42.059 0.195 0.000 1.232 206 L HN 0.479 nan 8.230 nan 0.000 0.413 207 W N 4.640 126.005 121.300 0.108 0.000 2.496 207 W HA 0.734 5.394 4.660 -0.000 0.000 0.327 207 W C -0.500 176.123 176.519 0.173 0.000 1.086 207 W CA -0.653 56.769 57.345 0.128 0.000 1.222 207 W CB 1.778 31.265 29.460 0.046 0.000 1.304 207 W HN 0.366 nan 8.180 nan 0.000 0.547 208 V N 3.759 123.920 119.914 0.412 0.000 2.668 208 V HA 0.541 4.661 4.120 -0.000 0.000 0.304 208 V C -0.362 175.945 176.094 0.354 0.000 1.071 208 V CA -0.777 61.747 62.300 0.373 0.000 0.894 208 V CB 1.568 33.618 31.823 0.379 0.000 1.008 208 V HN 0.555 nan 8.190 nan 0.000 0.425 209 S N 5.728 121.591 115.700 0.272 0.000 2.584 209 S HA 0.676 5.146 4.470 -0.000 0.000 0.273 209 S C -0.391 174.291 174.600 0.136 0.000 1.311 209 S CA -0.364 57.940 58.200 0.173 0.000 1.034 209 S CB 1.691 64.971 63.200 0.134 0.000 0.939 209 S HN 0.975 nan 8.310 nan 0.000 0.513 213 A N 0.558 123.377 122.820 -0.000 0.000 2.469 213 A HA 0.287 4.607 4.320 -0.000 0.000 0.245 213 A C 0.139 177.794 177.584 0.119 0.000 1.221 213 A CA 0.341 52.439 52.037 0.102 0.000 0.946 213 A CB -0.280 18.843 19.000 0.204 0.000 1.049 213 A HN 0.391 nan 8.150 nan 0.000 0.529 214 N N -0.594 118.162 118.700 0.093 0.000 2.705 214 N HA -0.129 4.611 4.740 -0.000 0.000 0.255 214 N C -0.160 175.374 175.510 0.041 0.000 1.008 214 N CA 0.457 53.565 53.050 0.097 0.000 0.742 214 N CB -0.990 37.573 38.487 0.126 0.000 0.906 214 N HN 0.838 nan 8.380 nan 0.000 0.541 215 A N -0.519 122.278 122.820 -0.040 0.000 2.539 215 A HA 0.791 5.111 4.320 -0.000 0.000 0.296 215 A C -0.620 176.784 177.584 -0.300 0.000 1.073 215 A CA -0.582 51.331 52.037 -0.207 0.000 0.700 215 A CB 1.808 20.595 19.000 -0.355 0.000 1.296 215 A HN 0.077 nan 8.150 nan 0.000 0.405 216 V N 3.354 123.058 119.914 -0.350 0.000 2.487 216 V HA 0.426 4.546 4.120 -0.000 0.000 0.298 216 V C -0.683 175.123 176.094 -0.480 0.000 1.028 216 V CA -0.643 61.509 62.300 -0.246 0.000 0.860 216 V CB 1.389 33.245 31.823 0.055 0.000 0.991 216 V HN 0.909 nan 8.190 nan 0.000 0.427 217 H N 2.891 121.922 119.070 -0.066 0.000 2.479 217 H HA 0.681 5.237 4.556 -0.000 0.000 0.335 217 H C -0.806 174.303 175.328 -0.365 0.000 1.142 217 H CA -0.502 55.437 56.048 -0.183 0.000 1.234 217 H CB 2.437 32.239 29.762 0.066 0.000 1.503 217 H HN 0.399 nan 8.280 nan 0.000 0.510 218 V N 3.856 123.409 119.914 -0.602 0.000 2.540 218 V HA 0.313 4.433 4.120 -0.000 0.000 0.302 218 V C -0.531 175.115 176.094 -0.747 0.000 1.035 218 V CA -0.667 61.185 62.300 -0.747 0.000 0.873 218 V CB 1.157 32.310 31.823 -1.116 0.000 0.992 218 V HN 0.494 nan 8.190 nan 0.000 0.428 219 F N 1.214 121.031 119.950 -0.220 0.000 2.538 219 F HA 0.438 4.965 4.527 -0.000 0.000 0.325 219 F C 0.429 176.175 175.800 -0.091 0.000 1.066 219 F CA -0.756 57.169 58.000 -0.126 0.000 0.946 219 F CB 1.378 40.356 39.000 -0.037 0.000 1.199 219 F HN 0.435 nan 8.300 nan 0.000 0.473 220 D N 2.024 122.481 120.400 0.095 0.000 2.383 220 D HA 0.007 4.647 4.640 -0.000 0.000 0.252 220 D C 0.763 177.123 176.300 0.101 0.000 1.166 220 D CA 0.112 54.152 54.000 0.067 0.000 0.879 220 D CB 1.278 42.099 40.800 0.035 0.000 1.164 220 D HN 0.506 nan 8.370 nan 0.000 0.462 221 L N 5.282 126.557 121.223 0.087 0.000 2.217 221 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 221 L C 2.083 178.983 176.870 0.051 0.000 1.107 221 L CA 1.522 56.408 54.840 0.077 0.000 0.783 221 L CB -0.134 41.973 42.059 0.080 0.000 0.919 221 L HN 0.373 nan 8.230 nan 0.000 0.442 222 K N -1.243 119.184 120.400 0.044 0.000 2.029 222 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 222 K C 1.885 178.500 176.600 0.026 0.000 1.042 222 K CA 1.641 57.947 56.287 0.031 0.000 0.949 222 K CB -0.275 32.241 32.500 0.027 0.000 0.740 222 K HN 0.469 nan 8.250 nan 0.000 0.442 223 T N -0.822 113.752 114.554 0.033 0.000 3.067 223 T HA 0.077 4.427 4.350 -0.000 0.000 0.261 223 T C 1.127 175.852 174.700 0.041 0.000 1.110 223 T CA 0.310 62.429 62.100 0.031 0.000 1.113 223 T CB -0.275 68.611 68.868 0.031 0.000 0.917 223 T HN 0.300 nan 8.240 nan 0.000 0.499 224 L N -1.031 120.228 121.223 0.059 0.000 4.696 224 L HA -0.183 4.157 4.340 -0.000 0.000 0.425 224 L C 0.812 177.789 176.870 0.178 0.000 1.115 224 L CA 0.087 54.971 54.840 0.074 0.000 0.996 224 L CB -2.672 39.385 42.059 -0.004 0.000 2.077 224 L HN 0.576 nan 8.230 nan 0.000 0.792 225 A N -0.454 122.466 122.820 0.167 0.000 2.371 225 A HA 0.390 4.710 4.320 -0.000 0.000 0.257 225 A C -0.196 177.529 177.584 0.236 0.000 1.089 225 A CA -0.116 52.031 52.037 0.184 0.000 0.794 225 A CB 0.184 19.233 19.000 0.081 0.000 1.029 225 A HN 0.233 nan 8.150 nan 0.000 0.488 226 Y N 1.544 121.889 120.300 0.076 0.000 2.620 226 Y HA 0.196 4.746 4.550 -0.000 0.000 0.330 226 Y C 1.052 176.776 175.900 -0.293 0.000 1.186 226 Y CA 0.963 58.857 58.100 -0.342 0.000 1.467 226 Y CB 0.689 38.994 38.460 -0.259 0.000 1.262 226 Y HN 0.835 nan 8.280 nan 0.000 0.550 227 K N 4.171 123.835 120.400 -1.226 0.000 2.312 227 K HA 0.603 4.923 4.320 -0.000 0.000 0.206 227 K C -0.667 175.321 176.600 -1.020 0.000 1.121 227 K CA 0.597 56.382 56.287 -0.838 0.000 0.923 227 K CB 0.441 32.620 32.500 -0.535 0.000 1.162 227 K HN 0.737 nan 8.250 nan 0.000 0.478 228 A N -0.115 121.940 122.820 -1.274 0.000 2.586 228 A HA 0.512 4.832 4.320 -0.000 0.000 0.291 228 A C -1.469 175.805 177.584 -0.516 0.000 1.062 228 A CA -0.695 50.897 52.037 -0.741 0.000 0.666 228 A CB 1.656 20.374 19.000 -0.470 0.000 1.281 228 A HN 0.041 nan 8.150 nan 0.000 0.421 229 T N 0.830 115.247 114.554 -0.228 0.000 2.848 229 T HA 0.563 4.913 4.350 -0.000 0.000 0.285 229 T C -0.920 173.629 174.700 -0.251 0.000 0.995 229 T CA -0.353 61.592 62.100 -0.258 0.000 0.970 229 T CB 1.438 70.136 68.868 -0.283 0.000 0.976 229 T HN 0.810 nan 8.240 nan 0.000 0.441 230 V N 3.931 123.667 119.914 -0.297 0.000 2.333 230 V HA 0.276 4.396 4.120 -0.000 0.000 0.274 230 V C -0.067 175.952 176.094 -0.126 0.000 1.028 230 V CA -0.905 61.300 62.300 -0.157 0.000 0.851 230 V CB 0.980 32.751 31.823 -0.086 0.000 1.000 230 V HN 0.818 nan 8.190 nan 0.000 0.456 231 D N 5.783 126.158 120.400 -0.043 0.000 2.325 231 D HA 0.372 5.012 4.640 -0.000 0.000 0.251 231 D C -0.010 176.305 176.300 0.026 0.000 1.196 231 D CA 0.049 54.058 54.000 0.015 0.000 0.866 231 D CB 1.868 42.716 40.800 0.079 0.000 1.101 231 D HN 0.340 nan 8.370 nan 0.000 0.476 232 L N 1.061 122.304 121.223 0.032 0.000 2.416 232 L HA 0.272 4.612 4.340 -0.000 0.000 0.262 232 L C 1.837 178.740 176.870 0.056 0.000 1.093 232 L CA -0.455 54.414 54.840 0.048 0.000 0.801 232 L CB 1.060 43.153 42.059 0.056 0.000 1.191 232 L HN 0.404 nan 8.230 nan 0.000 0.459 233 T N -3.364 111.223 114.554 0.054 0.000 3.044 233 T HA 0.220 4.570 4.350 -0.000 0.000 0.260 233 T C 0.646 175.377 174.700 0.052 0.000 1.019 233 T CA 0.028 62.158 62.100 0.050 0.000 0.921 233 T CB 0.261 69.154 68.868 0.041 0.000 1.053 233 T HN 0.630 nan 8.240 nan 0.000 0.533 234 G N 0.698 109.536 108.800 0.063 0.000 2.525 234 G HA2 0.612 4.572 3.960 -0.000 0.000 0.287 234 G HA3 0.612 4.572 3.960 -0.000 0.000 0.287 234 G C -0.773 174.183 174.900 0.095 0.000 1.350 234 G CA -0.411 44.731 45.100 0.070 0.000 1.039 234 G HN 0.702 nan 8.290 nan 0.000 0.513 235 K N -1.896 118.574 120.400 0.116 0.000 2.471 235 K HA 0.534 4.854 4.320 -0.000 0.000 0.252 235 K C -0.714 176.080 176.600 0.323 0.000 0.938 235 K CA -0.812 55.572 56.287 0.161 0.000 0.796 235 K CB 0.701 33.224 32.500 0.037 0.000 1.161 235 K HN 1.003 nan 8.250 nan 0.000 0.425 236 W N 1.179 122.526 121.300 0.079 0.000 5.071 236 W HA -0.205 4.455 4.660 -0.000 0.000 0.420 236 W C 0.439 177.020 176.519 0.103 0.000 1.657 236 W CA 0.444 57.838 57.345 0.082 0.000 0.895 236 W CB -2.584 26.949 29.460 0.122 0.000 2.879 236 W HN 0.945 nan 8.180 nan 0.000 1.265 237 S N 0.023 115.856 115.700 0.222 0.000 2.549 237 S HA 0.595 5.065 4.470 -0.000 0.000 0.283 237 S C 0.962 175.630 174.600 0.114 0.000 1.320 237 S CA 0.235 58.530 58.200 0.158 0.000 1.058 237 S CB 2.592 65.856 63.200 0.108 0.000 0.882 237 S HN 0.370 nan 8.310 nan 0.000 0.498 238 K N 0.759 121.241 120.400 0.138 0.000 3.124 238 K HA 0.370 4.689 4.320 -0.000 0.000 0.255 238 K C -0.028 176.647 176.600 0.125 0.000 1.513 238 K CA -0.645 55.708 56.287 0.110 0.000 1.066 238 K CB 0.011 32.586 32.500 0.126 0.000 2.122 238 K HN 0.416 nan 8.250 nan 0.000 0.398 239 I N 4.084 124.735 120.570 0.136 0.000 2.556 239 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 239 I C 0.024 176.214 176.117 0.122 0.000 1.114 239 I CA 0.321 61.695 61.300 0.123 0.000 1.418 239 I CB 0.099 38.157 38.000 0.096 0.000 1.394 239 I HN 0.281 nan 8.210 nan 0.000 0.552 240 L N 6.965 128.263 121.223 0.126 0.000 2.325 240 L HA 0.526 4.866 4.340 -0.000 0.000 0.278 240 L C -0.559 176.371 176.870 0.101 0.000 1.023 240 L CA -0.825 54.086 54.840 0.118 0.000 0.811 240 L CB 1.931 44.073 42.059 0.138 0.000 1.249 240 L HN 0.357 nan 8.230 nan 0.000 0.431 241 L N 2.957 124.240 121.223 0.100 0.000 2.408 241 L HA 0.492 4.832 4.340 -0.000 0.000 0.268 241 L C -1.395 175.522 176.870 0.079 0.000 0.986 241 L CA -0.337 54.573 54.840 0.117 0.000 0.820 241 L CB 1.786 43.947 42.059 0.170 0.000 1.303 241 L HN 0.367 nan 8.230 nan 0.000 0.411 242 Y N 3.646 123.891 120.300 -0.092 0.000 2.330 242 Y HA 0.517 5.067 4.550 -0.000 0.000 0.336 242 Y C -0.736 175.111 175.900 -0.088 0.000 1.036 242 Y CA -0.729 57.260 58.100 -0.185 0.000 1.125 242 Y CB 1.157 39.493 38.460 -0.206 0.000 1.194 242 Y HN 0.704 nan 8.280 nan 0.000 0.469 243 D N 8.480 128.475 120.400 -0.675 0.000 2.472 243 D HA 0.289 4.929 4.640 -0.000 0.000 0.234 243 D C -2.182 173.562 176.300 -0.927 0.000 1.088 243 D CA -2.397 51.286 54.000 -0.528 0.000 0.882 243 D CB 1.817 42.485 40.800 -0.220 0.000 1.037 243 D HN 0.352 nan 8.370 nan 0.000 0.520 244 P HA 0.045 nan 4.420 nan 0.000 0.233 244 P C 1.539 178.687 177.300 -0.253 0.000 1.167 244 P CA 0.330 63.033 63.100 -0.662 0.000 0.770 244 P CB 0.752 32.302 31.700 -0.250 0.000 0.837 245 I N -0.252 120.194 120.570 -0.205 0.000 2.339 245 I HA -0.027 4.143 4.170 -0.000 0.000 0.245 245 I C 2.501 178.570 176.117 -0.081 0.000 1.096 245 I CA 0.910 62.152 61.300 -0.097 0.000 1.408 245 I CB -0.227 37.733 38.000 -0.067 0.000 1.092 245 I HN -0.221 nan 8.210 nan 0.000 0.423 246 R N 0.365 120.799 120.500 -0.109 0.000 2.299 246 R HA -0.038 4.302 4.340 -0.000 0.000 0.197 246 R C -0.030 176.215 176.300 -0.092 0.000 0.971 246 R CA 0.290 56.346 56.100 -0.075 0.000 1.030 246 R CB -0.121 30.152 30.300 -0.044 0.000 0.932 246 R HN 0.163 nan 8.270 nan 0.000 0.477 247 D N 0.716 121.031 120.400 -0.142 0.000 2.699 247 D HA -0.160 4.480 4.640 -0.000 0.000 0.239 247 D C -1.304 174.957 176.300 -0.065 0.000 1.136 247 D CA 0.784 54.756 54.000 -0.047 0.000 0.668 247 D CB -0.942 39.872 40.800 0.023 0.000 1.060 247 D HN 0.162 nan 8.370 nan 0.000 0.429 248 L N -0.759 120.330 121.223 -0.223 0.000 2.354 248 L HA 0.722 5.062 4.340 -0.000 0.000 0.264 248 L C 0.081 176.655 176.870 -0.492 0.000 1.008 248 L CA -1.290 53.346 54.840 -0.341 0.000 0.819 248 L CB 2.264 44.057 42.059 -0.443 0.000 1.339 248 L HN -0.210 nan 8.230 nan 0.000 0.420 249 V N 1.509 121.125 119.914 -0.497 0.000 2.448 249 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 249 V C -1.016 174.808 176.094 -0.449 0.000 1.025 249 V CA -0.580 61.437 62.300 -0.471 0.000 0.859 249 V CB 1.481 32.955 31.823 -0.582 0.000 0.988 249 V HN 0.377 nan 8.190 nan 0.000 0.431 250 Y N 2.819 123.095 120.300 -0.040 0.000 2.342 250 Y HA 0.613 5.163 4.550 -0.000 0.000 0.334 250 Y C 0.297 176.198 175.900 0.003 0.000 1.067 250 Y CA -0.805 57.278 58.100 -0.027 0.000 1.128 250 Y CB 1.637 40.064 38.460 -0.055 0.000 1.200 250 Y HN 0.632 nan 8.280 nan 0.000 0.464 251 C N 2.455 121.858 119.300 0.172 0.000 2.397 251 C HA 0.603 5.063 4.460 -0.000 0.000 0.325 251 C C -0.368 174.689 174.990 0.110 0.000 1.201 251 C CA -0.580 58.518 59.018 0.132 0.000 1.377 251 C CB -0.363 27.453 27.740 0.127 0.000 2.038 251 C HN 0.864 nan 8.230 nan 0.000 0.457 252 S N 5.808 121.573 115.700 0.109 0.000 2.465 252 S HA 0.244 4.713 4.470 -0.000 0.000 0.280 252 S C -0.054 174.637 174.600 0.152 0.000 1.232 252 S CA 0.005 58.267 58.200 0.103 0.000 1.066 252 S CB -0.119 63.150 63.200 0.114 0.000 0.929 252 S HN 0.792 nan 8.310 nan 0.000 0.494 253 N N 3.278 122.059 118.700 0.135 0.000 2.426 253 N HA 0.070 4.810 4.740 -0.000 0.000 0.257 253 N C 0.658 176.305 175.510 0.229 0.000 1.002 253 N CA -0.473 52.691 53.050 0.191 0.000 0.942 253 N CB 0.888 39.457 38.487 0.136 0.000 1.112 253 N HN 0.740 nan 8.380 nan 0.000 0.499 254 W N 4.379 125.761 121.300 0.137 0.000 2.352 254 W HA -0.107 4.553 4.660 -0.000 0.000 0.322 254 W C 1.105 177.660 176.519 0.060 0.000 1.208 254 W CA 0.997 58.421 57.345 0.132 0.000 1.286 254 W CB 0.069 29.684 29.460 0.259 0.000 1.167 254 W HN 0.398 nan 8.180 nan 0.000 0.469 255 I N 1.371 122.116 120.570 0.293 0.000 2.353 255 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 255 I C 2.487 178.575 176.117 -0.047 0.000 1.119 255 I CA 1.921 63.214 61.300 -0.012 0.000 1.417 255 I CB -1.525 36.284 38.000 -0.317 0.000 1.078 255 I HN 0.043 nan 8.210 nan 0.000 0.421 256 S N -0.251 115.454 115.700 0.007 0.000 2.558 256 S HA -0.004 4.466 4.470 -0.000 0.000 0.217 256 S C 0.709 175.298 174.600 -0.019 0.000 0.975 256 S CA -0.054 58.142 58.200 -0.007 0.000 0.912 256 S CB -0.204 63.008 63.200 0.019 0.000 0.776 256 S HN 0.486 nan 8.310 nan 0.000 0.526 257 E N 1.215 121.397 120.200 -0.031 0.000 2.513 257 E HA -0.178 4.172 4.350 -0.000 0.000 0.257 257 E C -0.858 175.716 176.600 -0.044 0.000 1.098 257 E CA 0.852 57.215 56.400 -0.063 0.000 0.752 257 E CB -1.832 27.822 29.700 -0.077 0.000 1.324 257 E HN 0.952 nan 8.360 nan 0.000 0.403 258 D N -1.125 119.260 120.400 -0.024 0.000 2.664 258 D HA 0.629 5.269 4.640 -0.000 0.000 0.292 258 D C -0.457 175.824 176.300 -0.031 0.000 1.214 258 D CA -0.781 53.196 54.000 -0.039 0.000 0.932 258 D CB 0.768 41.556 40.800 -0.020 0.000 1.420 258 D HN 0.028 nan 8.370 nan 0.000 0.471 259 I N 0.493 121.023 120.570 -0.067 0.000 2.418 259 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 259 I C -0.409 175.714 176.117 0.009 0.000 1.008 259 I CA -0.734 60.539 61.300 -0.045 0.000 1.104 259 I CB 1.949 39.855 38.000 -0.155 0.000 1.264 259 I HN 0.189 nan 8.210 nan 0.000 0.438 260 S N 4.754 120.492 115.700 0.063 0.000 2.545 260 S HA 0.427 4.897 4.470 -0.000 0.000 0.275 260 S C -0.136 174.538 174.600 0.123 0.000 1.299 260 S CA -0.576 57.673 58.200 0.081 0.000 1.048 260 S CB 1.402 64.650 63.200 0.081 0.000 0.938 260 S HN 0.315 nan 8.310 nan 0.000 0.496 261 V N 4.908 124.890 119.914 0.113 0.000 2.384 261 V HA 0.457 4.577 4.120 -0.000 0.000 0.287 261 V C -0.344 175.770 176.094 0.033 0.000 1.020 261 V CA -0.490 61.877 62.300 0.112 0.000 0.850 261 V CB 0.898 32.822 31.823 0.169 0.000 0.987 261 V HN 0.723 nan 8.190 nan 0.000 0.436 262 I N 3.551 124.101 120.570 -0.032 0.000 2.406 262 I HA 0.353 4.522 4.170 -0.000 0.000 0.290 262 I C -0.041 176.066 176.117 -0.017 0.000 0.999 262 I CA -0.497 60.816 61.300 0.022 0.000 1.124 262 I CB 1.759 39.830 38.000 0.119 0.000 1.289 262 I HN 0.498 nan 8.210 nan 0.000 0.441 263 D N 6.158 126.573 120.400 0.025 0.000 2.346 263 D HA -0.001 4.639 4.640 -0.000 0.000 0.260 263 D C 1.184 177.530 176.300 0.077 0.000 1.252 263 D CA 0.160 54.171 54.000 0.018 0.000 0.895 263 D CB 1.001 41.813 40.800 0.021 0.000 1.097 263 D HN 0.447 nan 8.370 nan 0.000 0.489 264 R N 4.004 124.525 120.500 0.034 0.000 2.081 264 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 264 R C 1.571 177.954 176.300 0.138 0.000 1.131 264 R CA 1.356 57.511 56.100 0.093 0.000 0.960 264 R CB -0.088 30.179 30.300 -0.055 0.000 0.856 264 R HN 0.335 nan 8.270 nan 0.000 0.436 265 K N 0.110 120.518 120.400 0.013 0.000 2.002 265 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 265 K C 1.868 178.473 176.600 0.009 0.000 1.048 265 K CA 2.462 58.737 56.287 -0.020 0.000 0.930 265 K CB -0.661 31.815 32.500 -0.040 0.000 0.714 265 K HN 0.330 nan 8.250 nan 0.000 0.438 266 T N -1.607 112.959 114.554 0.019 0.000 3.088 266 T HA 0.100 4.450 4.350 -0.000 0.000 0.259 266 T C 0.008 174.711 174.700 0.005 0.000 1.122 266 T CA 0.024 62.129 62.100 0.008 0.000 1.095 266 T CB -0.167 68.706 68.868 0.008 0.000 0.930 266 T HN 0.230 nan 8.240 nan 0.000 0.508 267 K N 0.956 121.382 120.400 0.044 0.000 3.071 267 K HA -0.124 4.196 4.320 -0.000 0.000 0.265 267 K C -0.552 176.048 176.600 -0.000 0.000 1.060 267 K CA 0.426 56.717 56.287 0.006 0.000 0.767 267 K CB -2.664 29.754 32.500 -0.136 0.000 1.241 267 K HN 0.562 nan 8.250 nan 0.000 0.486 268 L N 0.130 121.376 121.223 0.038 0.000 2.408 268 L HA 0.319 4.659 4.340 -0.000 0.000 0.268 268 L C 0.615 177.513 176.870 0.047 0.000 0.986 268 L CA -0.783 54.075 54.840 0.029 0.000 0.820 268 L CB 2.259 44.330 42.059 0.020 0.000 1.303 268 L HN 0.080 nan 8.230 nan 0.000 0.411 269 E N 2.901 123.128 120.200 0.044 0.000 2.299 269 E HA 0.080 4.430 4.350 -0.000 0.000 0.272 269 E C 0.582 177.207 176.600 0.041 0.000 1.043 269 E CA -0.114 56.315 56.400 0.049 0.000 0.895 269 E CB 0.878 30.608 29.700 0.049 0.000 1.011 269 E HN 0.654 nan 8.360 nan 0.000 0.432 270 I N 2.211 122.805 120.570 0.040 0.000 3.462 270 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 270 I C 0.833 176.975 176.117 0.041 0.000 1.236 270 I CA -0.175 61.147 61.300 0.036 0.000 1.418 270 I CB 0.140 38.158 38.000 0.030 0.000 1.102 270 I HN 0.363 nan 8.210 nan 0.000 0.441 271 R N 1.185 121.715 120.500 0.051 0.000 2.752 271 R HA 0.566 4.906 4.340 -0.000 0.000 0.277 271 R C -1.655 174.680 176.300 0.058 0.000 1.024 271 R CA -1.036 55.096 56.100 0.053 0.000 0.866 271 R CB 1.240 31.576 30.300 0.060 0.000 1.278 271 R HN 0.001 nan 8.270 nan 0.000 0.473 272 K N 1.053 121.483 120.400 0.050 0.000 2.525 272 K HA 0.249 4.569 4.320 -0.000 0.000 0.254 272 K C -0.845 175.772 176.600 0.028 0.000 0.934 272 K CA -0.497 55.813 56.287 0.037 0.000 0.802 272 K CB 2.346 34.867 32.500 0.034 0.000 1.295 272 K HN 0.792 nan 8.250 nan 0.000 0.433 273 T N 0.122 114.669 114.554 -0.011 0.000 2.734 273 T HA 0.088 4.438 4.350 -0.000 0.000 0.314 273 T C 0.400 175.113 174.700 0.021 0.000 1.057 273 T CA -0.374 61.722 62.100 -0.007 0.000 1.047 273 T CB 0.463 69.218 68.868 -0.189 0.000 0.991 273 T HN 0.426 nan 8.240 nan 0.000 0.540 274 D N 0.500 120.937 120.400 0.062 0.000 2.380 274 D HA 0.156 4.796 4.640 -0.000 0.000 0.254 274 D C 0.418 176.732 176.300 0.023 0.000 1.288 274 D CA -0.232 53.794 54.000 0.044 0.000 1.008 274 D CB 0.414 41.249 40.800 0.058 0.000 1.099 274 D HN 0.535 nan 8.370 nan 0.000 0.537 275 K N 0.724 121.132 120.400 0.013 0.000 2.447 275 K HA 0.084 4.404 4.320 -0.000 0.000 0.281 275 K C 0.316 176.920 176.600 0.006 0.000 1.031 275 K CA 0.187 56.471 56.287 -0.004 0.000 1.019 275 K CB 0.265 32.758 32.500 -0.011 0.000 0.918 275 K HN 0.277 nan 8.250 nan 0.000 0.476 276 I N -0.793 119.769 120.570 -0.014 0.000 3.658 276 I HA 0.331 4.501 4.170 -0.000 0.000 0.328 276 I C 0.351 176.456 176.117 -0.020 0.000 1.567 276 I CA -0.555 60.746 61.300 0.002 0.000 1.078 276 I CB 0.588 38.581 38.000 -0.012 0.000 1.267 276 I HN 0.760 nan 8.210 nan 0.000 0.495 277 G N 0.923 109.701 108.800 -0.037 0.000 2.655 277 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.680 277 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.680 277 G C -1.125 173.716 174.900 -0.099 0.000 1.302 277 G CA -0.547 44.517 45.100 -0.059 0.000 0.872 277 G HN 0.428 nan 8.290 nan 0.000 0.540 278 L N 2.686 123.822 121.223 -0.144 0.000 2.312 278 L HA 0.454 4.794 4.340 -0.000 0.000 0.287 278 L C -1.610 175.127 176.870 -0.222 0.000 1.091 278 L CA -1.827 52.854 54.840 -0.265 0.000 0.846 278 L CB 0.999 42.814 42.059 -0.406 0.000 1.219 278 L HN 0.467 nan 8.230 nan 0.000 0.439 279 P HA 0.308 nan 4.420 nan 0.000 0.286 279 P C -0.865 176.462 177.300 0.046 0.000 1.261 279 P CA -0.436 62.641 63.100 -0.039 0.000 0.821 279 P CB 2.572 34.256 31.700 -0.026 0.000 1.013 280 R N 1.594 122.164 120.500 0.117 0.000 2.712 280 R HA 0.348 4.688 4.340 -0.000 0.000 0.132 280 R C 0.941 177.311 176.300 0.118 0.000 1.923 280 R CA 0.035 56.259 56.100 0.207 0.000 1.539 280 R CB -0.225 30.278 30.300 0.339 0.000 1.362 280 R HN 0.600 nan 8.270 nan 0.000 0.472 281 G N 1.796 110.645 108.800 0.082 0.000 2.491 281 G HA2 0.371 4.331 3.960 -0.000 0.000 0.238 281 G HA3 0.371 4.331 3.960 -0.000 0.000 0.238 281 G C -0.749 174.134 174.900 -0.028 0.000 1.277 281 G CA -0.105 44.967 45.100 -0.047 0.000 0.851 281 G HN 0.210 nan 8.290 nan 0.000 0.573 282 L N 0.667 121.861 121.223 -0.049 0.000 2.409 282 L HA 0.675 5.015 4.340 -0.000 0.000 0.262 282 L C -0.860 176.013 176.870 0.004 0.000 0.992 282 L CA -0.955 53.876 54.840 -0.016 0.000 0.817 282 L CB 2.389 44.446 42.059 -0.004 0.000 1.350 282 L HN 0.477 nan 8.230 nan 0.000 0.411 283 L N 2.521 123.764 121.223 0.033 0.000 2.526 283 L HA 0.556 4.896 4.340 -0.000 0.000 0.263 283 L C -1.729 175.129 176.870 -0.020 0.000 0.943 283 L CA -0.248 54.634 54.840 0.070 0.000 0.859 283 L CB 2.068 44.224 42.059 0.161 0.000 1.313 283 L HN 0.446 nan 8.230 nan 0.000 0.406 284 L N 3.543 124.734 121.223 -0.053 0.000 2.312 284 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 284 L C 0.313 177.070 176.870 -0.188 0.000 1.070 284 L CA 0.408 55.142 54.840 -0.177 0.000 0.805 284 L CB 1.560 43.571 42.059 -0.079 0.000 1.174 284 L HN 0.847 nan 8.230 nan 0.000 0.434 285 S N 3.170 118.628 115.700 -0.404 0.000 2.566 285 S HA 0.065 4.534 4.470 -0.000 0.000 0.280 285 S C 1.020 175.586 174.600 -0.057 0.000 1.343 285 S CA -0.100 57.973 58.200 -0.212 0.000 1.036 285 S CB 0.381 63.420 63.200 -0.268 0.000 0.866 285 S HN 0.716 nan 8.310 nan 0.000 0.526 286 K N 0.916 121.329 120.400 0.021 0.000 2.152 286 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 286 K C 1.193 177.790 176.600 -0.005 0.000 1.048 286 K CA 1.694 57.991 56.287 0.018 0.000 0.933 286 K CB -0.298 32.224 32.500 0.037 0.000 0.721 286 K HN 0.874 nan 8.250 nan 0.000 0.447 287 D N -1.110 119.283 120.400 -0.013 0.000 2.339 287 D HA 0.044 4.684 4.640 -0.000 0.000 0.217 287 D C 1.079 177.357 176.300 -0.036 0.000 1.050 287 D CA 0.631 54.620 54.000 -0.020 0.000 0.856 287 D CB 0.186 40.979 40.800 -0.013 0.000 0.922 287 D HN 0.235 nan 8.370 nan 0.000 0.518 288 G N -0.096 108.670 108.800 -0.057 0.000 2.184 288 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.264 288 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.264 288 G C 1.304 176.156 174.900 -0.080 0.000 0.975 288 G CA 0.953 46.014 45.100 -0.065 0.000 0.642 288 G HN 0.825 nan 8.290 nan 0.000 0.536 289 K N -0.256 120.092 120.400 -0.086 0.000 2.305 289 K HA 0.479 4.799 4.320 -0.000 0.000 0.199 289 K C 0.863 177.392 176.600 -0.119 0.000 1.047 289 K CA 1.653 57.891 56.287 -0.082 0.000 0.976 289 K CB 0.010 32.475 32.500 -0.059 0.000 0.765 289 K HN 0.671 nan 8.250 nan 0.000 0.474 290 E N -0.839 119.246 120.200 -0.191 0.000 2.272 290 E HA 0.512 4.862 4.350 -0.000 0.000 0.269 290 E C -1.760 174.568 176.600 -0.453 0.000 0.877 290 E CA -1.127 55.112 56.400 -0.267 0.000 0.755 290 E CB 2.021 31.574 29.700 -0.245 0.000 1.192 290 E HN 0.150 nan 8.360 nan 0.000 0.422 291 L N 3.487 124.522 121.223 -0.314 0.000 2.280 291 L HA 0.363 4.703 4.340 -0.000 0.000 0.287 291 L C -1.613 175.103 176.870 -0.256 0.000 1.023 291 L CA -0.488 54.140 54.840 -0.353 0.000 0.819 291 L CB 0.210 42.099 42.059 -0.284 0.000 1.212 291 L HN 0.389 nan 8.230 nan 0.000 0.420 292 Y N 5.877 126.133 120.300 -0.073 0.000 2.336 292 Y HA 0.467 5.017 4.550 -0.000 0.000 0.335 292 Y C 0.121 175.965 175.900 -0.092 0.000 1.046 292 Y CA -0.734 57.314 58.100 -0.086 0.000 1.198 292 Y CB 0.431 38.825 38.460 -0.110 0.000 1.182 292 Y HN 0.393 nan 8.280 nan 0.000 0.502 293 I N 3.192 123.802 120.570 0.067 0.000 2.382 293 I HA 0.465 4.635 4.170 -0.000 0.000 0.286 293 I C -0.133 175.983 176.117 -0.002 0.000 1.002 293 I CA -1.019 60.283 61.300 0.003 0.000 1.135 293 I CB 1.422 39.405 38.000 -0.028 0.000 1.288 293 I HN 0.717 nan 8.210 nan 0.000 0.448 294 A N 6.846 129.669 122.820 0.005 0.000 2.410 294 A HA 0.290 4.610 4.320 -0.000 0.000 0.292 294 A C 0.038 177.642 177.584 0.034 0.000 1.232 294 A CA -0.234 51.812 52.037 0.016 0.000 0.893 294 A CB -0.187 18.844 19.000 0.051 0.000 1.131 294 A HN 0.731 nan 8.150 nan 0.000 0.530 295 Q N 2.079 121.882 119.800 0.006 0.000 2.314 295 Q HA 0.216 4.556 4.340 -0.000 0.000 0.257 295 Q C 0.040 176.047 176.000 0.011 0.000 0.975 295 Q CA -0.251 55.549 55.803 -0.005 0.000 0.933 295 Q CB 0.740 29.460 28.738 -0.031 0.000 1.195 295 Q HN 0.822 nan 8.270 nan 0.000 0.426 296 F N 1.849 121.721 119.950 -0.129 0.000 2.259 296 F HA -0.136 4.390 4.527 -0.000 0.000 0.298 296 F C 0.855 176.574 175.800 -0.134 0.000 1.088 296 F CA 0.941 58.871 58.000 -0.117 0.000 1.358 296 F CB 0.584 39.472 39.000 -0.188 0.000 1.040 296 F HN 0.554 nan 8.300 nan 0.000 0.505 297 S N -1.917 113.768 115.700 -0.025 0.000 2.656 297 S HA 0.632 5.102 4.470 -0.000 0.000 0.273 297 S C 0.502 175.057 174.600 -0.075 0.000 1.168 297 S CA -0.441 57.718 58.200 -0.068 0.000 0.817 297 S CB 0.822 64.004 63.200 -0.029 0.000 1.146 297 S HN 0.127 nan 8.310 nan 0.000 0.475 298 A N 0.929 123.712 122.820 -0.062 0.000 1.972 298 A HA 0.420 4.740 4.320 -0.000 0.000 0.219 298 A C 1.179 178.725 177.584 -0.064 0.000 1.169 298 A CA 1.606 53.611 52.037 -0.053 0.000 0.635 298 A CB -1.146 17.830 19.000 -0.040 0.000 0.810 298 A HN 2.150 nan 8.150 nan 0.000 0.446 299 S N -3.661 111.994 115.700 -0.075 0.000 2.643 299 S HA 0.260 4.730 4.470 -0.000 0.000 0.266 299 S C -0.157 174.387 174.600 -0.093 0.000 1.130 299 S CA -0.101 58.046 58.200 -0.088 0.000 0.817 299 S CB -0.081 63.083 63.200 -0.059 0.000 1.107 299 S HN 0.102 nan 8.310 nan 0.000 0.471 300 N N 0.407 119.046 118.700 -0.101 0.000 2.453 300 N HA 0.033 4.773 4.740 -0.000 0.000 0.183 300 N C 1.281 176.777 175.510 -0.023 0.000 1.041 300 N CA 0.976 53.983 53.050 -0.072 0.000 0.900 300 N CB -0.245 38.194 38.487 -0.080 0.000 0.961 300 N HN 0.528 nan 8.380 nan 0.000 0.443 301 Q N 0.080 119.865 119.800 -0.026 0.000 2.432 301 Q HA 0.145 4.485 4.340 -0.000 0.000 0.205 301 Q C -0.361 175.638 176.000 -0.001 0.000 0.945 301 Q CA 0.671 56.468 55.803 -0.010 0.000 0.924 301 Q CB 0.418 29.147 28.738 -0.014 0.000 1.016 301 Q HN 0.410 nan 8.270 nan 0.000 0.503 302 E N -1.094 119.102 120.200 -0.007 0.000 2.227 302 E HA 0.250 4.600 4.350 -0.000 0.000 0.268 302 E C 0.014 176.621 176.600 0.011 0.000 0.907 302 E CA -0.070 56.328 56.400 -0.003 0.000 0.786 302 E CB 1.636 31.326 29.700 -0.018 0.000 1.191 302 E HN 0.072 nan 8.360 nan 0.000 0.411 303 S N 0.568 116.277 115.700 0.016 0.000 2.528 303 S HA 0.235 4.705 4.470 -0.000 0.000 0.219 303 S C 0.793 175.390 174.600 -0.005 0.000 0.985 303 S CA 0.192 58.412 58.200 0.033 0.000 0.914 303 S CB 0.400 63.623 63.200 0.037 0.000 0.776 303 S HN 0.547 nan 8.310 nan 0.000 0.526 304 G N -0.572 108.208 108.800 -0.034 0.000 2.871 304 G HA2 0.503 4.463 3.960 -0.000 0.000 0.282 304 G HA3 0.503 4.463 3.960 -0.000 0.000 0.282 304 G C 0.438 175.298 174.900 -0.066 0.000 1.212 304 G CA -0.129 44.925 45.100 -0.076 0.000 0.812 304 G HN 1.085 nan 8.290 nan 0.000 0.547 305 G N -1.321 107.439 108.800 -0.068 0.000 2.143 305 G HA2 0.233 4.193 3.960 -0.000 0.000 0.248 305 G HA3 0.233 4.193 3.960 -0.000 0.000 0.248 305 G C 0.785 175.653 174.900 -0.053 0.000 0.991 305 G CA 0.755 45.825 45.100 -0.051 0.000 0.689 305 G HN 1.724 nan 8.290 nan 0.000 0.522 306 G N -0.684 108.071 108.800 -0.074 0.000 2.444 306 G HA2 0.656 4.616 3.960 -0.000 0.000 0.268 306 G HA3 0.656 4.616 3.960 -0.000 0.000 0.268 306 G C 0.126 174.999 174.900 -0.045 0.000 1.203 306 G CA -0.347 44.713 45.100 -0.065 0.000 0.835 306 G HN 0.526 nan 8.290 nan 0.000 0.543 307 R N -0.163 120.321 120.500 -0.027 0.000 2.922 307 R HA 0.408 4.748 4.340 -0.000 0.000 0.256 307 R C -1.212 175.073 176.300 -0.025 0.000 1.138 307 R CA -1.115 54.981 56.100 -0.007 0.000 0.995 307 R CB 1.447 31.749 30.300 0.004 0.000 1.226 307 R HN 0.401 nan 8.270 nan 0.000 0.481 308 L N 1.511 122.704 121.223 -0.051 0.000 2.385 308 L HA 0.310 4.649 4.340 -0.000 0.000 0.281 308 L C -0.026 176.799 176.870 -0.075 0.000 1.106 308 L CA 0.485 55.238 54.840 -0.145 0.000 0.856 308 L CB 0.597 42.387 42.059 -0.448 0.000 1.186 308 L HN 0.694 nan 8.230 nan 0.000 0.453 309 G N 6.078 114.863 108.800 -0.024 0.000 2.403 309 G HA2 0.467 4.427 3.960 -0.000 0.000 0.259 309 G HA3 0.467 4.427 3.960 -0.000 0.000 0.259 309 G C -0.468 174.480 174.900 0.079 0.000 1.244 309 G CA -0.512 44.603 45.100 0.025 0.000 0.849 309 G HN 0.649 nan 8.290 nan 0.000 0.532 310 I N 1.944 122.569 120.570 0.093 0.000 2.359 310 I HA 0.168 4.338 4.170 -0.000 0.000 0.284 310 I C -0.974 175.200 176.117 0.095 0.000 1.018 310 I CA -0.722 60.663 61.300 0.141 0.000 1.173 310 I CB 1.325 39.405 38.000 0.134 0.000 1.326 310 I HN 0.489 nan 8.210 nan 0.000 0.462 311 Y N 6.836 127.100 120.300 -0.060 0.000 2.341 311 Y HA 0.397 4.947 4.550 -0.000 0.000 0.340 311 Y C 0.675 176.506 175.900 -0.114 0.000 0.997 311 Y CA 0.019 58.065 58.100 -0.091 0.000 1.149 311 Y CB 1.348 39.735 38.460 -0.122 0.000 1.171 311 Y HN 0.616 nan 8.280 nan 0.000 0.494 315 K N 1.086 121.399 120.400 -0.146 0.000 2.418 315 K HA 0.061 4.381 4.320 -0.000 0.000 0.195 315 K C -0.364 176.122 176.600 -0.190 0.000 1.035 315 K CA 0.461 56.656 56.287 -0.153 0.000 1.003 315 K CB 0.478 32.880 32.500 -0.163 0.000 0.793 315 K HN 0.012 nan 8.250 nan 0.000 0.494 316 E N -0.379 119.656 120.200 -0.274 0.000 2.269 316 E HA -0.230 4.120 4.350 -0.000 0.000 0.223 316 E C -0.506 175.875 176.600 -0.364 0.000 1.244 316 E CA 1.518 57.764 56.400 -0.257 0.000 0.713 316 E CB -1.787 27.925 29.700 0.019 0.000 1.178 316 E HN 0.465 nan 8.360 nan 0.000 0.370 317 K N -0.134 119.814 120.400 -0.754 0.000 2.551 317 K HA 0.635 4.955 4.320 -0.000 0.000 0.269 317 K C -0.271 176.033 176.600 -0.492 0.000 0.949 317 K CA -0.504 55.533 56.287 -0.418 0.000 0.849 317 K CB 0.973 33.355 32.500 -0.197 0.000 1.411 317 K HN 0.082 nan 8.250 nan 0.000 0.432 318 L N 3.525 124.679 121.223 -0.115 0.000 2.500 318 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 318 L C 1.719 178.548 176.870 -0.068 0.000 1.149 318 L CA -0.096 54.731 54.840 -0.022 0.000 0.897 318 L CB 0.273 42.371 42.059 0.065 0.000 1.178 318 L HN 0.875 nan 8.230 nan 0.000 0.473 319 I N -1.014 119.509 120.570 -0.078 0.000 2.584 319 I HA 0.199 4.369 4.170 -0.000 0.000 0.255 319 I C 0.418 176.520 176.117 -0.024 0.000 1.145 319 I CA 0.641 61.906 61.300 -0.059 0.000 1.462 319 I CB 0.110 38.070 38.000 -0.067 0.000 1.102 319 I HN 0.472 nan 8.210 nan 0.000 0.433 320 D N 0.664 121.061 120.400 -0.005 0.000 2.599 320 D HA 0.395 5.035 4.640 -0.000 0.000 0.252 320 D C -1.215 175.093 176.300 0.012 0.000 1.232 320 D CA -0.143 53.860 54.000 0.004 0.000 0.819 320 D CB 2.499 43.304 40.800 0.008 0.000 1.401 320 D HN 0.178 nan 8.370 nan 0.000 0.429 321 T N -0.471 114.088 114.554 0.008 0.000 2.890 321 T HA 0.700 5.050 4.350 -0.000 0.000 0.295 321 T C 0.182 174.890 174.700 0.014 0.000 0.993 321 T CA -0.789 61.315 62.100 0.006 0.000 0.979 321 T CB 0.232 69.102 68.868 0.003 0.000 0.967 321 T HN 0.413 nan 8.240 nan 0.000 0.441 322 I N -0.142 120.441 120.570 0.020 0.000 2.957 322 I HA 0.934 5.104 4.170 -0.000 0.000 0.310 322 I C 0.426 176.636 176.117 0.155 0.000 1.063 322 I CA -0.829 60.514 61.300 0.072 0.000 1.033 322 I CB 1.642 39.694 38.000 0.086 0.000 1.230 322 I HN 1.185 nan 8.210 nan 0.000 0.447 323 G N 2.846 111.753 108.800 0.177 0.000 2.781 323 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.683 323 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.683 323 G C -2.992 171.945 174.900 0.061 0.000 1.390 323 G CA -0.553 44.639 45.100 0.152 0.000 0.850 323 G HN 0.737 nan 8.290 nan 0.000 0.557 324 P HA 0.325 nan 4.420 nan 0.000 0.272 324 P C -2.443 174.854 177.300 -0.005 0.000 1.230 324 P CA -1.079 62.017 63.100 -0.007 0.000 0.788 324 P CB 0.356 32.038 31.700 -0.031 0.000 0.949 325 P HA 0.231 nan 4.420 nan 0.000 0.271 325 P C 0.200 177.467 177.300 -0.055 0.000 1.216 325 P CA 0.598 63.677 63.100 -0.034 0.000 0.776 325 P CB 0.625 32.303 31.700 -0.035 0.000 0.881 326 G N 2.307 111.059 108.800 -0.079 0.000 2.512 326 G HA2 0.153 4.113 3.960 -0.000 0.000 0.186 326 G HA3 0.153 4.113 3.960 -0.000 0.000 0.186 326 G C -1.388 173.388 174.900 -0.207 0.000 1.189 326 G CA -0.483 44.542 45.100 -0.125 0.000 0.994 326 G HN 0.486 nan 8.290 nan 0.000 0.506 327 N N 1.843 120.361 118.700 -0.303 0.000 2.804 327 N HA 0.264 5.004 4.740 -0.000 0.000 0.251 327 N C -0.793 174.484 175.510 -0.387 0.000 1.250 327 N CA -0.479 52.222 53.050 -0.582 0.000 0.820 327 N CB 1.627 39.482 38.487 -1.053 0.000 1.156 327 N HN 0.267 nan 8.380 nan 0.000 0.512 328 K N 1.156 121.455 120.400 -0.168 0.000 2.350 328 K HA 0.170 4.490 4.320 -0.000 0.000 0.279 328 K C 1.018 177.682 176.600 0.105 0.000 1.027 328 K CA -0.223 56.054 56.287 -0.017 0.000 0.969 328 K CB 1.950 34.456 32.500 0.010 0.000 0.954 328 K HN 0.342 nan 8.250 nan 0.000 0.474 329 R N 1.068 121.672 120.500 0.173 0.000 2.580 329 R HA 0.106 4.446 4.340 -0.000 0.000 0.169 329 R C -0.135 176.330 176.300 0.274 0.000 1.399 329 R CA 0.429 56.722 56.100 0.320 0.000 1.206 329 R CB 0.069 30.562 30.300 0.321 0.000 1.215 329 R HN 0.701 nan 8.270 nan 0.000 0.486 330 H N -0.346 118.809 119.070 0.142 0.000 2.499 330 H HA 0.571 5.127 4.556 -0.000 0.000 0.340 330 H C -0.748 174.652 175.328 0.120 0.000 1.148 330 H CA -0.309 55.816 56.048 0.129 0.000 1.215 330 H CB 1.184 31.019 29.762 0.120 0.000 1.529 330 H HN 0.116 nan 8.280 nan 0.000 0.510 331 I N 4.665 125.227 120.570 -0.014 0.000 2.499 331 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 331 I C -0.838 175.347 176.117 0.113 0.000 1.048 331 I CA -1.082 60.260 61.300 0.069 0.000 1.062 331 I CB 1.680 39.692 38.000 0.020 0.000 1.238 331 I HN 0.306 nan 8.210 nan 0.000 0.426 332 V N 1.295 121.331 119.914 0.202 0.000 3.040 332 V HA 0.620 4.740 4.120 -0.000 0.000 0.312 332 V C 0.036 176.250 176.094 0.200 0.000 1.115 332 V CA -0.631 61.798 62.300 0.215 0.000 0.998 332 V CB 1.814 33.798 31.823 0.268 0.000 1.042 332 V HN 0.681 nan 8.190 nan 0.000 0.433 333 S N 1.915 117.715 115.700 0.167 0.000 2.562 333 S HA 0.532 5.002 4.470 -0.000 0.000 0.281 333 S C 0.673 175.382 174.600 0.182 0.000 1.333 333 S CA 0.319 58.596 58.200 0.130 0.000 1.052 333 S CB 0.905 64.172 63.200 0.113 0.000 0.884 333 S HN 1.429 nan 8.310 nan 0.000 0.506 334 G N 1.132 109.979 108.800 0.078 0.000 2.510 334 G HA2 0.168 4.128 3.960 -0.000 0.000 0.280 334 G HA3 0.168 4.128 3.960 -0.000 0.000 0.280 334 G C 0.635 175.610 174.900 0.126 0.000 1.386 334 G CA -0.491 44.688 45.100 0.131 0.000 1.047 334 G HN 0.614 nan 8.290 nan 0.000 0.527 335 N N -1.233 117.550 118.700 0.138 0.000 2.422 335 N HA 0.051 4.791 4.740 -0.000 0.000 0.181 335 N C 0.771 176.310 175.510 0.048 0.000 1.080 335 N CA 0.756 53.861 53.050 0.091 0.000 0.893 335 N CB 0.137 38.679 38.487 0.092 0.000 0.973 335 N HN 0.569 nan 8.380 nan 0.000 0.456 336 T N -4.467 110.101 114.554 0.023 0.000 2.912 336 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 336 T C 1.149 175.848 174.700 -0.002 0.000 1.030 336 T CA -0.117 61.988 62.100 0.007 0.000 1.020 336 T CB 1.400 70.267 68.868 -0.002 0.000 1.056 336 T HN 0.046 nan 8.240 nan 0.000 0.480 337 E N 1.422 121.626 120.200 0.005 0.000 2.130 337 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 337 E C 1.736 178.337 176.600 0.002 0.000 0.998 337 E CA 1.888 58.294 56.400 0.011 0.000 0.806 337 E CB -0.961 28.747 29.700 0.014 0.000 0.738 337 E HN 0.757 nan 8.360 nan 0.000 0.459 338 N N -0.488 118.204 118.700 -0.014 0.000 2.461 338 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 338 N C 0.153 175.627 175.510 -0.060 0.000 1.134 338 N CA 0.418 53.452 53.050 -0.026 0.000 0.878 338 N CB 0.063 38.536 38.487 -0.023 0.000 0.972 338 N HN 0.420 nan 8.380 nan 0.000 0.456 339 K N 0.507 120.855 120.400 -0.085 0.000 2.206 339 K HA 0.311 4.631 4.320 -0.000 0.000 0.264 339 K C -1.235 175.241 176.600 -0.208 0.000 0.967 339 K CA -0.595 55.587 56.287 -0.175 0.000 0.844 339 K CB 0.732 33.093 32.500 -0.231 0.000 1.099 339 K HN -0.121 nan 8.250 nan 0.000 0.441 340 I N 4.505 124.932 120.570 -0.238 0.000 2.545 340 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 340 I C -1.014 174.982 176.117 -0.202 0.000 1.040 340 I CA -0.959 60.235 61.300 -0.177 0.000 1.068 340 I CB 1.328 39.217 38.000 -0.184 0.000 1.251 340 I HN 0.573 nan 8.210 nan 0.000 0.424 341 Y N 4.562 124.916 120.300 0.090 0.000 2.360 341 Y HA 0.647 5.197 4.550 -0.000 0.000 0.337 341 Y C 0.114 176.089 175.900 0.125 0.000 1.039 341 Y CA -0.847 57.320 58.100 0.112 0.000 1.109 341 Y CB 1.849 40.363 38.460 0.090 0.000 1.201 341 Y HN 0.160 nan 8.280 nan 0.000 0.458 342 V N 2.616 122.722 119.914 0.320 0.000 2.525 342 V HA 0.344 4.464 4.120 -0.000 0.000 0.299 342 V C -0.634 175.574 176.094 0.191 0.000 1.034 342 V CA -1.226 61.214 62.300 0.234 0.000 0.863 342 V CB 1.841 33.802 31.823 0.230 0.000 0.999 342 V HN 0.841 nan 8.190 nan 0.000 0.423 343 S N 2.608 118.406 115.700 0.164 0.000 2.528 343 S HA 0.515 4.985 4.470 -0.000 0.000 0.277 343 S C -0.520 174.124 174.600 0.074 0.000 1.297 343 S CA -0.468 57.793 58.200 0.102 0.000 1.052 343 S CB 1.606 64.867 63.200 0.102 0.000 0.917 343 S HN 0.773 nan 8.310 nan 0.000 0.492 347 C N 2.549 121.781 119.300 -0.113 0.000 3.395 347 C HA 0.611 5.071 4.460 -0.000 0.000 0.264 347 C C 1.094 176.014 174.990 -0.117 0.000 2.141 347 C CA 0.531 59.487 59.018 -0.104 0.000 1.689 347 C CB -1.290 26.397 27.740 -0.088 0.000 3.416 347 C HN 0.788 nan 8.230 nan 0.000 0.432 348 S N 2.019 117.635 115.700 -0.140 0.000 3.614 348 S HA -0.198 4.272 4.470 -0.000 0.000 0.360 348 S C -0.105 174.396 174.600 -0.165 0.000 1.023 348 S CA 1.490 59.584 58.200 -0.176 0.000 1.114 348 S CB -1.322 61.761 63.200 -0.195 0.000 0.907 348 S HN 0.945 nan 8.310 nan 0.000 0.470 349 K N -0.794 119.529 120.400 -0.128 0.000 2.532 349 K HA 0.713 5.033 4.320 -0.000 0.000 0.265 349 K C -1.337 175.224 176.600 -0.065 0.000 0.948 349 K CA -1.228 54.996 56.287 -0.105 0.000 0.842 349 K CB 1.278 33.729 32.500 -0.082 0.000 1.392 349 K HN 0.028 nan 8.250 nan 0.000 0.436 350 I N 2.037 122.580 120.570 -0.044 0.000 2.339 350 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 350 I C -0.145 176.001 176.117 0.049 0.000 0.994 350 I CA -0.522 60.793 61.300 0.024 0.000 1.191 350 I CB 1.201 39.216 38.000 0.024 0.000 1.343 350 I HN 0.704 nan 8.210 nan 0.000 0.458 351 E N 4.882 125.128 120.200 0.077 0.000 2.227 351 E HA 0.412 4.762 4.350 -0.000 0.000 0.282 351 E C -0.869 175.768 176.600 0.061 0.000 1.015 351 E CA -0.619 55.780 56.400 -0.002 0.000 0.823 351 E CB 2.252 31.919 29.700 -0.054 0.000 1.081 351 E HN 0.273 nan 8.360 nan 0.000 0.396 352 V N 4.467 124.343 119.914 -0.063 0.000 2.318 352 V HA 0.179 4.299 4.120 -0.000 0.000 0.271 352 V C -0.762 175.205 176.094 -0.212 0.000 1.030 352 V CA -0.629 61.625 62.300 -0.077 0.000 0.844 352 V CB -0.441 31.355 31.823 -0.046 0.000 1.015 352 V HN 0.575 nan 8.190 nan 0.000 0.460 353 Y N 2.194 122.399 120.300 -0.159 0.000 2.310 353 Y HA 0.412 4.962 4.550 -0.000 0.000 0.326 353 Y C 0.558 176.356 175.900 -0.170 0.000 1.151 353 Y CA -0.369 57.638 58.100 -0.155 0.000 1.195 353 Y CB 1.241 39.592 38.460 -0.181 0.000 1.210 353 Y HN 0.544 nan 8.280 nan 0.000 0.483 354 D N 3.410 123.818 120.400 0.013 0.000 2.392 354 D HA 0.173 4.813 4.640 -0.000 0.000 0.228 354 D C 0.339 176.637 176.300 -0.004 0.000 1.074 354 D CA -0.052 53.935 54.000 -0.021 0.000 0.838 354 D CB 1.108 41.886 40.800 -0.036 0.000 1.067 354 D HN 0.628 nan 8.370 nan 0.000 0.511 355 L N 3.503 124.702 121.223 -0.039 0.000 2.109 355 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 355 L C 2.500 179.361 176.870 -0.015 0.000 1.086 355 L CA 0.701 55.504 54.840 -0.062 0.000 0.760 355 L CB -0.162 41.850 42.059 -0.078 0.000 0.910 355 L HN 0.411 nan 8.230 nan 0.000 0.437 356 K N 0.403 120.800 120.400 -0.006 0.000 1.985 356 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 356 K C 1.719 178.320 176.600 0.002 0.000 1.047 356 K CA 1.485 57.773 56.287 0.002 0.000 0.932 356 K CB 0.067 32.566 32.500 -0.001 0.000 0.716 356 K HN 0.239 nan 8.250 nan 0.000 0.439 357 E N 0.401 120.599 120.200 -0.003 0.000 2.511 357 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 357 E C 0.287 176.891 176.600 0.006 0.000 1.066 357 E CA 0.793 57.192 56.400 -0.002 0.000 0.871 357 E CB -0.211 29.483 29.700 -0.010 0.000 0.863 357 E HN 0.380 nan 8.360 nan 0.000 0.520 358 K N 1.572 121.980 120.400 0.014 0.000 3.451 358 K HA -0.254 4.066 4.320 -0.000 0.000 0.273 358 K C 0.068 176.707 176.600 0.065 0.000 0.944 358 K CA 1.913 58.220 56.287 0.034 0.000 0.734 358 K CB -2.684 29.829 32.500 0.021 0.000 1.437 358 K HN 0.652 nan 8.250 nan 0.000 0.454 359 K N -2.458 117.985 120.400 0.072 0.000 2.533 359 K HA 0.763 5.083 4.320 -0.000 0.000 0.272 359 K C -0.670 175.853 176.600 -0.129 0.000 0.985 359 K CA -0.727 55.567 56.287 0.012 0.000 0.876 359 K CB 1.853 34.333 32.500 -0.032 0.000 1.452 359 K HN 0.155 nan 8.250 nan 0.000 0.439 360 V N 2.960 122.676 119.914 -0.329 0.000 2.439 360 V HA -0.007 4.113 4.120 -0.000 0.000 0.271 360 V C 1.341 177.273 176.094 -0.270 0.000 1.040 360 V CA 0.059 62.034 62.300 -0.543 0.000 1.002 360 V CB 0.495 31.990 31.823 -0.545 0.000 1.000 360 V HN 0.938 nan 8.190 nan 0.000 0.477 361 Q N 4.303 123.968 119.800 -0.225 0.000 2.424 361 Q HA 0.180 4.520 4.340 -0.000 0.000 0.204 361 Q C 0.546 176.482 176.000 -0.106 0.000 0.933 361 Q CA 0.669 56.394 55.803 -0.129 0.000 0.929 361 Q CB 0.679 29.359 28.738 -0.096 0.000 1.037 361 Q HN 0.654 nan 8.270 nan 0.000 0.511 362 K N -0.022 120.301 120.400 -0.128 0.000 2.636 362 K HA 0.280 4.600 4.320 -0.000 0.000 0.268 362 K C -1.782 174.764 176.600 -0.090 0.000 0.958 362 K CA -0.322 55.916 56.287 -0.081 0.000 0.875 362 K CB 2.102 34.581 32.500 -0.035 0.000 1.382 362 K HN 0.005 nan 8.250 nan 0.000 0.405 363 S N 2.953 118.612 115.700 -0.068 0.000 2.454 363 S HA 0.563 5.033 4.470 -0.000 0.000 0.306 363 S C -0.480 174.100 174.600 -0.033 0.000 1.100 363 S CA -0.674 57.490 58.200 -0.059 0.000 1.087 363 S CB 0.680 63.837 63.200 -0.072 0.000 1.019 363 S HN 0.382 nan 8.310 nan 0.000 0.480 364 I N 4.465 125.021 120.570 -0.022 0.000 2.330 364 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 364 I C -2.463 173.614 176.117 -0.066 0.000 1.001 364 I CA -2.497 58.789 61.300 -0.023 0.000 1.193 364 I CB 1.507 39.508 38.000 0.001 0.000 1.345 364 I HN 0.295 nan 8.210 nan 0.000 0.461 365 P HA 0.097 nan 4.420 nan 0.000 0.271 365 P C -0.363 176.815 177.300 -0.203 0.000 1.220 365 P CA -0.024 63.009 63.100 -0.112 0.000 0.768 365 P CB 0.798 32.455 31.700 -0.071 0.000 0.848 366 V N 1.034 120.744 119.914 -0.340 0.000 3.204 366 V HA 0.567 4.687 4.120 -0.000 0.000 0.308 366 V C -0.163 175.576 176.094 -0.591 0.000 1.324 366 V CA -0.819 61.015 62.300 -0.776 0.000 1.042 366 V CB 0.632 31.957 31.823 -0.830 0.000 1.167 366 V HN 0.202 nan 8.190 nan 0.000 0.478 367 F N 1.070 120.471 119.950 -0.915 0.000 2.362 367 F HA 0.544 5.071 4.527 -0.000 0.000 0.311 367 F C 0.452 176.113 175.800 -0.231 0.000 1.161 367 F CA -0.592 57.183 58.000 -0.375 0.000 1.085 367 F CB 0.376 39.295 39.000 -0.134 0.000 1.311 367 F HN 0.721 nan 8.300 nan 0.000 0.524 368 D N 3.076 122.933 120.400 -0.906 0.000 2.472 368 D HA 0.103 4.743 4.640 -0.000 0.000 0.237 368 D C -0.591 175.549 176.300 -0.266 0.000 1.141 368 D CA 0.806 54.466 54.000 -0.567 0.000 0.875 368 D CB 0.149 40.550 40.800 -0.664 0.000 1.192 368 D HN 0.278 nan 8.370 nan 0.000 0.450 369 K N -0.073 120.227 120.400 -0.168 0.000 3.372 369 K HA -0.102 4.218 4.320 -0.000 0.000 0.272 369 K C -2.514 174.065 176.600 -0.034 0.000 1.037 369 K CA 0.078 56.322 56.287 -0.071 0.000 0.777 369 K CB -1.617 30.866 32.500 -0.029 0.000 1.347 369 K HN 0.472 nan 8.250 nan 0.000 0.460 370 P HA -0.013 nan 4.420 nan 0.000 0.271 370 P C 0.062 177.374 177.300 0.019 0.000 1.226 370 P CA 0.213 63.293 63.100 -0.033 0.000 0.765 370 P CB 0.697 32.355 31.700 -0.070 0.000 0.835 371 N N 2.151 120.867 118.700 0.025 0.000 2.683 371 N HA 0.059 4.799 4.740 -0.000 0.000 0.220 371 N C -0.160 175.344 175.510 -0.009 0.000 1.163 371 N CA 0.323 53.402 53.050 0.049 0.000 1.149 371 N CB -1.098 37.408 38.487 0.032 0.000 1.495 371 N HN 0.131 nan 8.380 nan 0.000 0.550 372 T N 2.059 116.540 114.554 -0.122 0.000 2.901 372 T HA 0.479 4.829 4.350 -0.000 0.000 0.301 372 T C 0.361 174.930 174.700 -0.218 0.000 1.012 372 T CA -0.299 61.565 62.100 -0.393 0.000 1.135 372 T CB -0.101 68.580 68.868 -0.312 0.000 0.936 372 T HN 0.420 nan 8.240 nan 0.000 0.539 373 I N -0.808 119.619 120.570 -0.237 0.000 2.934 373 I HA 0.953 5.123 4.170 -0.000 0.000 0.306 373 I C -0.991 175.180 176.117 0.091 0.000 1.110 373 I CA -1.587 59.716 61.300 0.004 0.000 1.019 373 I CB 2.234 40.277 38.000 0.071 0.000 1.227 373 I HN 0.686 nan 8.210 nan 0.000 0.434 374 A N 4.095 127.006 122.820 0.151 0.000 2.547 374 A HA 0.685 5.005 4.320 -0.000 0.000 0.297 374 A C -1.769 175.946 177.584 0.218 0.000 1.056 374 A CA -0.514 51.649 52.037 0.209 0.000 0.688 374 A CB 1.733 20.870 19.000 0.227 0.000 1.282 374 A HN 0.752 nan 8.150 nan 0.000 0.400 375 L N 2.228 123.567 121.223 0.192 0.000 2.326 375 L HA 0.561 4.901 4.340 -0.000 0.000 0.278 375 L C 0.982 177.967 176.870 0.192 0.000 1.092 375 L CA 0.399 55.328 54.840 0.149 0.000 0.810 375 L CB 1.323 43.474 42.059 0.152 0.000 1.153 375 L HN 0.891 nan 8.230 nan 0.000 0.439 376 S N 4.257 120.064 115.700 0.179 0.000 2.568 376 S HA 0.194 4.664 4.470 -0.000 0.000 0.282 376 S C -1.817 172.839 174.600 0.092 0.000 1.338 376 S CA -0.736 57.586 58.200 0.203 0.000 1.045 376 S CB 0.294 63.605 63.200 0.185 0.000 0.873 376 S HN 0.622 nan 8.310 nan 0.000 0.516 377 P HA -0.149 nan 4.420 nan 0.000 0.217 377 P C 0.859 178.173 177.300 0.023 0.000 1.148 377 P CA 1.530 64.654 63.100 0.040 0.000 0.828 377 P CB -0.128 31.581 31.700 0.014 0.000 0.783 378 D N -2.024 118.370 120.400 -0.009 0.000 2.340 378 D HA 0.056 4.696 4.640 -0.000 0.000 0.220 378 D C 1.471 177.760 176.300 -0.018 0.000 1.039 378 D CA 0.675 54.670 54.000 -0.008 0.000 0.866 378 D CB -1.039 39.755 40.800 -0.010 0.000 0.913 378 D HN 0.213 nan 8.370 nan 0.000 0.523 379 G N 1.181 109.976 108.800 -0.009 0.000 2.189 379 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.267 379 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.267 379 G C 1.042 175.908 174.900 -0.057 0.000 0.975 379 G CA 0.819 45.920 45.100 0.002 0.000 0.644 379 G HN 0.563 nan 8.290 nan 0.000 0.537 380 K N -0.932 119.365 120.400 -0.171 0.000 2.103 380 K HA 0.123 4.443 4.320 -0.000 0.000 0.204 380 K C 0.335 176.679 176.600 -0.427 0.000 1.052 380 K CA 0.954 57.024 56.287 -0.362 0.000 0.945 380 K CB -0.047 32.101 32.500 -0.586 0.000 0.722 380 K HN 0.396 nan 8.250 nan 0.000 0.443 381 Y N -0.050 120.156 120.300 -0.157 0.000 2.446 381 Y HA 0.378 4.928 4.550 -0.000 0.000 0.345 381 Y C -0.799 174.841 175.900 -0.434 0.000 0.984 381 Y CA -1.844 56.038 58.100 -0.363 0.000 1.058 381 Y CB 1.509 39.565 38.460 -0.673 0.000 1.220 381 Y HN -0.119 nan 8.280 nan 0.000 0.455 382 L N 3.612 124.679 121.223 -0.262 0.000 2.272 382 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 382 L C -1.727 174.947 176.870 -0.327 0.000 1.032 382 L CA -0.639 54.015 54.840 -0.311 0.000 0.810 382 L CB 0.156 41.904 42.059 -0.518 0.000 1.205 382 L HN 0.442 nan 8.230 nan 0.000 0.422 383 Y N 4.072 124.353 120.300 -0.032 0.000 2.323 383 Y HA 0.611 5.161 4.550 -0.000 0.000 0.331 383 Y C -0.094 175.769 175.900 -0.062 0.000 1.092 383 Y CA -0.566 57.496 58.100 -0.062 0.000 1.150 383 Y CB 1.747 40.192 38.460 -0.025 0.000 1.200 383 Y HN 0.306 nan 8.280 nan 0.000 0.472 384 V N 2.575 122.539 119.914 0.083 0.000 2.525 384 V HA 0.276 4.396 4.120 -0.000 0.000 0.299 384 V C -0.363 175.743 176.094 0.021 0.000 1.034 384 V CA -0.984 61.331 62.300 0.027 0.000 0.863 384 V CB 1.828 33.642 31.823 -0.014 0.000 0.999 384 V HN 0.783 nan 8.190 nan 0.000 0.423 385 S N 4.345 120.053 115.700 0.014 0.000 2.489 385 S HA 0.347 4.817 4.470 -0.000 0.000 0.277 385 S C -0.288 174.333 174.600 0.034 0.000 1.230 385 S CA -0.313 57.903 58.200 0.026 0.000 1.053 385 S CB 0.142 63.360 63.200 0.030 0.000 0.955 385 S HN 0.820 nan 8.310 nan 0.000 0.488 386 C N 6.305 125.653 119.300 0.079 0.000 2.293 386 C HA 0.473 4.933 4.460 -0.000 0.000 0.323 386 C C 1.638 176.729 174.990 0.168 0.000 1.240 386 C CA -0.830 58.254 59.018 0.110 0.000 1.497 386 C CB 0.388 28.240 27.740 0.187 0.000 2.171 386 C HN 1.141 nan 8.230 nan 0.000 0.465 387 R N 2.065 122.631 120.500 0.110 0.000 2.148 387 R HA 0.225 4.565 4.340 -0.000 0.000 0.227 387 R C 1.055 177.457 176.300 0.171 0.000 1.103 387 R CA 1.437 57.615 56.100 0.129 0.000 0.983 387 R CB -0.065 30.290 30.300 0.093 0.000 0.874 387 R HN 1.144 nan 8.270 nan 0.000 0.451 388 G N -0.128 108.758 108.800 0.143 0.000 2.663 388 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 388 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 388 G C -2.851 172.025 174.900 -0.040 0.000 1.288 388 G CA -0.680 44.489 45.100 0.116 0.000 0.836 388 G HN 0.100 nan 8.290 nan 0.000 0.584 389 P HA 0.211 nan 4.420 nan 0.000 0.271 389 P C -0.115 177.205 177.300 0.033 0.000 1.216 389 P CA -0.437 62.618 63.100 -0.075 0.000 0.771 389 P CB 0.474 32.115 31.700 -0.098 0.000 0.864 390 N N 1.641 120.376 118.700 0.058 0.000 2.407 390 N HA -0.059 4.681 4.740 -0.000 0.000 0.250 390 N C 0.665 176.259 175.510 0.139 0.000 1.236 390 N CA 0.334 53.468 53.050 0.140 0.000 0.879 390 N CB -0.233 38.349 38.487 0.160 0.000 1.088 390 N HN 0.514 nan 8.380 nan 0.000 0.450 391 H N 4.293 123.417 119.070 0.091 0.000 3.192 391 H HA -0.046 4.510 4.556 -0.000 0.000 0.295 391 H C -1.320 174.045 175.328 0.062 0.000 0.943 391 H CA -0.617 55.473 56.048 0.069 0.000 1.416 391 H CB 0.834 30.633 29.762 0.062 0.000 1.434 391 H HN 0.430 nan 8.280 nan 0.000 0.565 392 P HA -0.109 nan 4.420 nan 0.000 0.220 392 P C 1.052 178.407 177.300 0.091 0.000 1.148 392 P CA 1.661 64.747 63.100 -0.024 0.000 0.803 392 P CB 0.255 31.894 31.700 -0.102 0.000 0.782 393 T N -5.636 109.062 114.554 0.240 0.000 2.971 393 T HA 0.258 4.608 4.350 -0.000 0.000 0.252 393 T C 1.726 176.558 174.700 0.220 0.000 1.022 393 T CA 0.725 62.960 62.100 0.224 0.000 0.980 393 T CB -0.316 68.663 68.868 0.185 0.000 1.044 393 T HN 0.152 nan 8.240 nan 0.000 0.501 394 E N 1.140 121.525 120.200 0.308 0.000 2.447 394 E HA 0.585 4.935 4.350 -0.000 0.000 0.204 394 E C 1.220 177.862 176.600 0.070 0.000 0.977 394 E CA 0.426 56.846 56.400 0.033 0.000 0.950 394 E CB -0.474 29.046 29.700 -0.301 0.000 0.975 394 E HN 1.178 nan 8.360 nan 0.000 0.496 395 G N -0.466 108.443 108.800 0.181 0.000 2.760 395 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.246 395 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.246 395 G C 0.649 175.672 174.900 0.204 0.000 1.359 395 G CA 0.419 45.643 45.100 0.206 0.000 0.861 395 G HN 1.294 nan 8.290 nan 0.000 0.541 396 Y N -0.662 119.704 120.300 0.109 0.000 2.574 396 Y HA 0.325 4.875 4.550 -0.000 0.000 0.294 396 Y C 2.415 178.381 175.900 0.111 0.000 1.142 396 Y CA 1.568 59.736 58.100 0.113 0.000 1.314 396 Y CB -0.294 38.232 38.460 0.110 0.000 0.991 396 Y HN 0.394 nan 8.280 nan 0.000 0.555 397 L N 0.384 121.313 121.223 -0.490 0.000 2.376 397 L HA -0.008 4.332 4.340 -0.000 0.000 0.219 397 L C 1.216 177.991 176.870 -0.159 0.000 1.133 397 L CA 0.863 55.458 54.840 -0.408 0.000 0.816 397 L CB -0.214 41.619 42.059 -0.377 0.000 0.933 397 L HN 0.111 nan 8.230 nan 0.000 0.449 398 K N 0.870 121.212 120.400 -0.098 0.000 2.123 398 K HA 0.246 4.566 4.320 -0.000 0.000 0.259 398 K C -0.270 176.345 176.600 0.025 0.000 0.960 398 K CA -0.703 55.536 56.287 -0.079 0.000 0.872 398 K CB 1.208 33.575 32.500 -0.222 0.000 1.079 398 K HN -0.169 nan 8.250 nan 0.000 0.440 399 K N 1.446 121.865 120.400 0.033 0.000 2.530 399 K HA -0.052 4.268 4.320 -0.000 0.000 0.280 399 K C 0.495 177.200 176.600 0.176 0.000 1.004 399 K CA 0.113 56.453 56.287 0.089 0.000 1.071 399 K CB 0.296 32.831 32.500 0.059 0.000 0.876 399 K HN 0.759 nan 8.250 nan 0.000 0.487 400 G N 1.933 110.845 108.800 0.185 0.000 2.684 400 G HA2 0.119 4.079 3.960 -0.000 0.000 0.255 400 G HA3 0.119 4.079 3.960 -0.000 0.000 0.255 400 G C 0.601 175.595 174.900 0.156 0.000 1.219 400 G CA -0.601 44.618 45.100 0.198 0.000 0.901 400 G HN 0.607 nan 8.290 nan 0.000 0.548 401 L N -0.554 120.721 121.223 0.087 0.000 2.607 401 L HA 0.241 4.581 4.340 -0.000 0.000 0.228 401 L C -0.236 176.683 176.870 0.081 0.000 1.123 401 L CA 0.031 54.905 54.840 0.058 0.000 0.890 401 L CB 0.112 42.153 42.059 -0.029 0.000 1.103 401 L HN 0.048 nan 8.230 nan 0.000 0.468 402 V N 0.554 120.538 119.914 0.116 0.000 2.638 402 V HA 0.341 4.461 4.120 -0.000 0.000 0.306 402 V C 0.052 176.262 176.094 0.192 0.000 1.052 402 V CA -0.716 61.683 62.300 0.166 0.000 0.885 402 V CB 2.593 34.548 31.823 0.220 0.000 0.999 402 V HN 0.026 nan 8.190 nan 0.000 0.424 403 L N 3.032 124.362 121.223 0.179 0.000 2.436 403 L HA 0.544 4.884 4.340 -0.000 0.000 0.265 403 L C 1.288 178.306 176.870 0.247 0.000 1.168 403 L CA 0.257 55.202 54.840 0.175 0.000 0.815 403 L CB 0.571 42.708 42.059 0.129 0.000 1.109 403 L HN 0.833 nan 8.230 nan 0.000 0.462 404 G N 1.456 110.401 108.800 0.241 0.000 2.621 404 G HA2 0.399 4.359 3.960 -0.000 0.000 0.271 404 G HA3 0.399 4.359 3.960 -0.000 0.000 0.271 404 G C -0.688 174.313 174.900 0.168 0.000 1.236 404 G CA -0.459 44.811 45.100 0.284 0.000 0.958 404 G HN 0.585 nan 8.290 nan 0.000 0.512 405 K N -1.559 118.934 120.400 0.156 0.000 2.482 405 K HA 0.560 4.880 4.320 -0.000 0.000 0.257 405 K C -1.401 175.178 176.600 -0.036 0.000 0.969 405 K CA -0.763 55.525 56.287 0.002 0.000 0.842 405 K CB 2.830 35.283 32.500 -0.077 0.000 1.359 405 K HN 0.248 nan 8.250 nan 0.000 0.441 406 V N 1.838 121.509 119.914 -0.405 0.000 2.555 406 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 406 V C -1.256 174.455 176.094 -0.639 0.000 1.038 406 V CA -0.780 61.186 62.300 -0.557 0.000 0.887 406 V CB 1.102 32.336 31.823 -0.982 0.000 0.991 406 V HN 0.615 nan 8.190 nan 0.000 0.434 407 Y N 2.024 122.061 120.300 -0.439 0.000 2.409 407 Y HA 0.662 5.212 4.550 -0.000 0.000 0.343 407 Y C -0.177 175.572 175.900 -0.252 0.000 0.973 407 Y CA -0.868 57.062 58.100 -0.283 0.000 1.064 407 Y CB 2.411 40.769 38.460 -0.169 0.000 1.207 407 Y HN 0.366 nan 8.280 nan 0.000 0.452 408 V N 5.757 125.585 119.914 -0.144 0.000 2.409 408 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 408 V C -0.327 175.691 176.094 -0.127 0.000 1.020 408 V CA -0.747 61.415 62.300 -0.229 0.000 0.848 408 V CB 1.302 32.914 31.823 -0.352 0.000 0.990 408 V HN 0.589 nan 8.190 nan 0.000 0.430 409 I N 3.675 124.167 120.570 -0.129 0.000 2.377 409 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 409 I C -0.217 175.930 176.117 0.050 0.000 0.987 409 I CA -0.361 60.917 61.300 -0.037 0.000 1.185 409 I CB 1.752 39.693 38.000 -0.099 0.000 1.341 409 I HN 0.535 nan 8.210 nan 0.000 0.455 410 D N 4.500 124.971 120.400 0.118 0.000 2.339 410 D HA 0.055 4.695 4.640 -0.000 0.000 0.241 410 D C 1.188 177.544 176.300 0.093 0.000 1.183 410 D CA -0.137 53.971 54.000 0.179 0.000 0.859 410 D CB 1.380 42.288 40.800 0.180 0.000 1.067 410 D HN 0.671 nan 8.370 nan 0.000 0.484 411 T N -0.303 114.290 114.554 0.065 0.000 3.072 411 T HA -0.134 4.215 4.350 -0.000 0.000 0.266 411 T C 1.666 176.422 174.700 0.094 0.000 1.127 411 T CA 1.293 63.454 62.100 0.102 0.000 1.107 411 T CB -0.297 68.644 68.868 0.122 0.000 0.910 411 T HN 0.405 nan 8.240 nan 0.000 0.513 412 T N 0.489 115.077 114.554 0.056 0.000 2.904 412 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 412 T C 2.028 176.760 174.700 0.052 0.000 1.059 412 T CA 1.544 63.671 62.100 0.045 0.000 1.137 412 T CB -0.867 68.018 68.868 0.027 0.000 0.879 412 T HN 0.617 nan 8.240 nan 0.000 0.467 413 T N -2.162 112.429 114.554 0.062 0.000 3.003 413 T HA 0.201 4.551 4.350 -0.000 0.000 0.261 413 T C 0.131 174.872 174.700 0.068 0.000 1.003 413 T CA 0.009 62.144 62.100 0.058 0.000 0.917 413 T CB -0.151 68.750 68.868 0.055 0.000 1.084 413 T HN 0.205 nan 8.240 nan 0.000 0.522 414 D N 2.699 123.154 120.400 0.092 0.000 2.686 414 D HA -0.121 4.519 4.640 -0.000 0.000 0.235 414 D C 0.029 176.374 176.300 0.075 0.000 1.160 414 D CA 1.656 55.721 54.000 0.109 0.000 0.645 414 D CB -1.535 39.348 40.800 0.139 0.000 1.039 414 D HN 0.840 nan 8.370 nan 0.000 0.423 415 T N -4.481 110.115 114.554 0.069 0.000 2.906 415 T HA 0.575 4.925 4.350 -0.000 0.000 0.295 415 T C 0.061 174.809 174.700 0.079 0.000 1.061 415 T CA -0.960 61.180 62.100 0.067 0.000 1.000 415 T CB 2.263 71.170 68.868 0.065 0.000 1.103 415 T HN -0.135 nan 8.240 nan 0.000 0.486 416 V N 3.317 123.290 119.914 0.098 0.000 2.446 416 V HA 0.181 4.301 4.120 -0.000 0.000 0.276 416 V C 1.704 177.870 176.094 0.120 0.000 1.030 416 V CA 0.004 62.386 62.300 0.136 0.000 1.033 416 V CB 0.570 32.528 31.823 0.226 0.000 0.993 416 V HN 1.042 nan 8.190 nan 0.000 0.477 417 K N 4.416 124.867 120.400 0.085 0.000 2.098 417 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 417 K C 0.580 177.206 176.600 0.042 0.000 1.051 417 K CA 1.044 57.373 56.287 0.069 0.000 0.957 417 K CB 0.414 32.954 32.500 0.067 0.000 0.738 417 K HN 0.930 nan 8.250 nan 0.000 0.447 418 E N -1.208 119.004 120.200 0.020 0.000 2.416 418 E HA 0.335 4.685 4.350 -0.000 0.000 0.280 418 E C -1.114 175.438 176.600 -0.081 0.000 1.055 418 E CA -1.084 55.292 56.400 -0.039 0.000 0.825 418 E CB 1.232 30.942 29.700 0.017 0.000 1.312 418 E HN 0.070 nan 8.360 nan 0.000 0.452 419 F N -1.752 118.013 119.950 -0.309 0.000 2.741 419 F HA 0.839 5.366 4.527 -0.000 0.000 0.311 419 F C -2.005 173.630 175.800 -0.274 0.000 1.149 419 F CA -0.942 56.646 58.000 -0.686 0.000 0.930 419 F CB 1.007 39.069 39.000 -1.564 0.000 1.312 419 F HN 0.781 nan 8.300 nan 0.000 0.450 420 W N 0.461 121.643 121.300 -0.196 0.000 3.066 420 W HA 0.666 5.326 4.660 -0.000 0.000 0.330 420 W C -1.986 174.507 176.519 -0.044 0.000 1.253 420 W CA -1.235 56.004 57.345 -0.177 0.000 1.187 420 W CB 0.935 30.276 29.460 -0.199 0.000 1.434 420 W HN 0.963 nan 8.180 nan 0.000 0.572 421 E N 1.218 121.568 120.200 0.250 0.000 2.331 421 E HA 0.559 4.909 4.350 -0.000 0.000 0.272 421 E C -0.087 176.744 176.600 0.385 0.000 1.036 421 E CA 0.029 56.559 56.400 0.217 0.000 0.864 421 E CB 1.294 31.136 29.700 0.238 0.000 1.035 421 E HN 0.651 nan 8.360 nan 0.000 0.408 422 A N 3.150 126.180 122.820 0.351 0.000 3.934 422 A HA 0.785 5.105 4.320 -0.000 0.000 0.163 422 A C 0.407 178.207 177.584 0.360 0.000 1.103 422 A CA 0.085 52.381 52.037 0.432 0.000 1.170 422 A CB 0.308 19.534 19.000 0.377 0.000 1.564 422 A HN 0.698 nan 8.150 nan 0.000 0.705 423 G N -0.745 108.205 108.800 0.250 0.000 2.857 423 G HA2 0.426 4.386 3.960 -0.000 0.000 0.217 423 G HA3 0.426 4.386 3.960 -0.000 0.000 0.217 423 G C -0.722 174.255 174.900 0.128 0.000 1.357 423 G CA -0.672 44.512 45.100 0.139 0.000 1.033 423 G HN 0.520 nan 8.290 nan 0.000 0.571 424 N N 1.531 120.283 118.700 0.087 0.000 2.405 424 N HA 0.132 4.872 4.740 -0.000 0.000 0.260 424 N C -0.410 175.185 175.510 0.141 0.000 1.152 424 N CA 0.358 53.466 53.050 0.097 0.000 0.948 424 N CB 0.776 39.289 38.487 0.043 0.000 1.111 424 N HN 0.491 nan 8.380 nan 0.000 0.485 425 Q N -1.045 118.862 119.800 0.179 0.000 2.456 425 Q HA -0.137 4.202 4.340 -0.000 0.000 0.325 425 Q C -2.404 173.722 176.000 0.209 0.000 1.453 425 Q CA -0.091 55.840 55.803 0.212 0.000 0.848 425 Q CB -1.464 27.444 28.738 0.283 0.000 1.123 425 Q HN 0.440 nan 8.270 nan 0.000 0.374 426 P HA -0.087 nan 4.420 nan 0.000 0.261 426 P C 0.308 177.677 177.300 0.115 0.000 1.173 426 P CA 0.762 63.959 63.100 0.162 0.000 0.760 426 P CB 0.892 32.684 31.700 0.153 0.000 0.783 427 T N 0.583 115.195 114.554 0.096 0.000 3.545 427 T HA 0.193 4.543 4.350 -0.000 0.000 0.274 427 T C 0.750 175.455 174.700 0.008 0.000 0.989 427 T CA 0.333 62.439 62.100 0.010 0.000 1.129 427 T CB -0.443 68.361 68.868 -0.108 0.000 1.165 427 T HN 0.439 nan 8.240 nan 0.000 0.436 428 G N 1.484 110.316 108.800 0.053 0.000 2.483 428 G HA2 0.580 4.540 3.960 -0.000 0.000 0.248 428 G HA3 0.580 4.540 3.960 -0.000 0.000 0.248 428 G C -1.177 173.755 174.900 0.054 0.000 1.248 428 G CA -0.103 45.025 45.100 0.046 0.000 0.838 428 G HN 0.461 nan 8.290 nan 0.000 0.566 429 L N 1.113 122.358 121.223 0.037 0.000 2.565 429 L HA 0.619 4.959 4.340 -0.000 0.000 0.261 429 L C -2.025 174.899 176.870 0.090 0.000 0.932 429 L CA -0.810 54.070 54.840 0.066 0.000 0.878 429 L CB 2.546 44.634 42.059 0.049 0.000 1.333 429 L HN 0.595 nan 8.230 nan 0.000 0.409 430 D N 2.054 122.541 120.400 0.144 0.000 2.609 430 D HA 0.549 5.189 4.640 -0.000 0.000 0.239 430 D C -1.835 174.667 176.300 0.337 0.000 1.229 430 D CA -0.074 54.070 54.000 0.240 0.000 0.808 430 D CB 3.138 44.105 40.800 0.279 0.000 1.448 430 D HN 0.355 nan 8.370 nan 0.000 0.433 431 V N 1.524 121.615 119.914 0.294 0.000 2.555 431 V HA 0.695 4.815 4.120 -0.000 0.000 0.302 431 V C -0.236 175.825 176.094 -0.054 0.000 1.038 431 V CA -0.292 62.088 62.300 0.133 0.000 0.887 431 V CB 1.627 33.498 31.823 0.081 0.000 0.991 431 V HN 0.725 nan 8.190 nan 0.000 0.434 432 S N 6.005 121.348 115.700 -0.594 0.000 2.579 432 S HA 0.342 4.812 4.470 -0.000 0.000 0.275 432 S C -1.819 172.582 174.600 -0.332 0.000 1.345 432 S CA -0.561 57.040 58.200 -0.999 0.000 1.031 432 S CB 0.815 63.314 63.200 -1.169 0.000 0.892 432 S HN 0.717 nan 8.310 nan 0.000 0.529 433 P HA -0.096 nan 4.420 nan 0.000 0.220 433 P C 0.414 177.682 177.300 -0.053 0.000 1.144 433 P CA 1.318 64.383 63.100 -0.059 0.000 0.800 433 P CB -0.186 31.508 31.700 -0.010 0.000 0.772 434 D N -2.737 117.613 120.400 -0.085 0.000 2.388 434 D HA 0.032 4.672 4.640 -0.000 0.000 0.221 434 D C 0.404 176.650 176.300 -0.091 0.000 1.133 434 D CA -0.545 53.432 54.000 -0.038 0.000 0.831 434 D CB -1.041 39.755 40.800 -0.006 0.000 0.962 434 D HN -0.025 nan 8.370 nan 0.000 0.502 435 N N 0.248 118.837 118.700 -0.186 0.000 2.929 435 N HA -0.299 4.441 4.740 -0.000 0.000 0.234 435 N C 1.227 176.531 175.510 -0.345 0.000 0.908 435 N CA 1.314 54.148 53.050 -0.359 0.000 0.993 435 N CB -0.941 37.034 38.487 -0.852 0.000 1.075 435 N HN 0.424 nan 8.380 nan 0.000 0.603 436 R N 0.078 120.439 120.500 -0.232 0.000 2.070 436 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 436 R C 0.083 176.175 176.300 -0.347 0.000 1.138 436 R CA 1.483 57.413 56.100 -0.283 0.000 0.936 436 R CB 0.036 30.085 30.300 -0.417 0.000 0.839 436 R HN 0.198 nan 8.270 nan 0.000 0.429 437 Y N -0.112 120.143 120.300 -0.076 0.000 2.387 437 Y HA 0.374 4.924 4.550 -0.000 0.000 0.336 437 Y C -0.519 175.404 175.900 0.039 0.000 1.067 437 Y CA -1.171 56.942 58.100 0.022 0.000 1.114 437 Y CB 1.699 40.214 38.460 0.092 0.000 1.208 437 Y HN 0.044 nan 8.280 nan 0.000 0.458 438 L N 3.675 125.084 121.223 0.310 0.000 2.322 438 L HA 0.842 5.182 4.340 -0.000 0.000 0.281 438 L C -1.419 175.689 176.870 0.396 0.000 1.014 438 L CA -0.612 54.340 54.840 0.187 0.000 0.815 438 L CB 1.319 43.333 42.059 -0.076 0.000 1.247 438 L HN 0.428 nan 8.230 nan 0.000 0.421 439 V N 5.945 126.065 119.914 0.343 0.000 2.656 439 V HA 0.590 4.710 4.120 -0.000 0.000 0.307 439 V C -0.343 175.883 176.094 0.221 0.000 1.051 439 V CA -0.496 61.963 62.300 0.266 0.000 0.893 439 V CB 1.790 33.686 31.823 0.122 0.000 0.999 439 V HN 0.782 nan 8.190 nan 0.000 0.426 440 I N 1.652 122.373 120.570 0.252 0.000 2.740 440 I HA 0.908 5.078 4.170 -0.000 0.000 0.303 440 I C 0.056 176.276 176.117 0.171 0.000 1.044 440 I CA -0.661 60.767 61.300 0.214 0.000 1.064 440 I CB 2.450 40.620 38.000 0.282 0.000 1.249 440 I HN 0.575 nan 8.210 nan 0.000 0.433 441 S N 1.738 117.526 115.700 0.147 0.000 2.489 441 S HA 0.521 4.991 4.470 -0.000 0.000 0.291 441 S C -0.759 173.951 174.600 0.183 0.000 1.151 441 S CA -0.746 57.546 58.200 0.153 0.000 1.082 441 S CB 1.048 64.341 63.200 0.155 0.000 1.019 441 S HN 0.599 nan 8.310 nan 0.000 0.492 442 D N 2.706 123.206 120.400 0.167 0.000 2.441 442 D HA 0.228 4.868 4.640 -0.000 0.000 0.221 442 D C 0.499 176.887 176.300 0.147 0.000 1.156 442 D CA -0.398 53.698 54.000 0.159 0.000 0.896 442 D CB 0.426 41.296 40.800 0.117 0.000 1.028 442 D HN 0.546 nan 8.370 nan 0.000 0.509 443 F N 2.303 122.273 119.950 0.032 0.000 2.091 443 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 443 F C 1.588 177.351 175.800 -0.063 0.000 1.103 443 F CA 1.478 59.494 58.000 0.027 0.000 1.228 443 F CB 0.102 39.137 39.000 0.058 0.000 0.984 443 F HN 0.309 nan 8.300 nan 0.000 0.477 444 L N -0.523 120.626 121.223 -0.124 0.000 2.592 444 L HA 0.036 4.376 4.340 -0.000 0.000 0.227 444 L C 0.877 177.408 176.870 -0.565 0.000 1.127 444 L CA 0.195 54.814 54.840 -0.368 0.000 0.884 444 L CB -0.386 41.610 42.059 -0.104 0.000 1.065 444 L HN -0.003 nan 8.230 nan 0.000 0.457 445 D N -1.058 119.103 120.400 -0.398 0.000 2.360 445 D HA 0.025 4.665 4.640 -0.000 0.000 0.210 445 D C 0.010 176.133 176.300 -0.294 0.000 1.047 445 D CA 0.051 53.868 54.000 -0.305 0.000 0.854 445 D CB 0.067 40.816 40.800 -0.085 0.000 0.936 445 D HN 0.312 nan 8.370 nan 0.000 0.514 446 H N 0.592 119.652 119.070 -0.017 0.000 2.677 446 H HA -0.201 4.355 4.556 -0.000 0.000 0.321 446 H C 0.235 175.536 175.328 -0.044 0.000 1.171 446 H CA 0.764 56.776 56.048 -0.060 0.000 1.139 446 H CB -1.858 27.829 29.762 -0.126 0.000 1.515 446 H HN 0.366 nan 8.280 nan 0.000 0.423 447 Q N -0.319 119.517 119.800 0.060 0.000 2.687 447 Q HA 0.672 5.012 4.340 -0.000 0.000 0.295 447 Q C -0.994 175.059 176.000 0.088 0.000 0.920 447 Q CA -1.203 54.641 55.803 0.068 0.000 0.766 447 Q CB 2.188 30.961 28.738 0.059 0.000 1.467 447 Q HN 0.320 nan 8.270 nan 0.000 0.415 448 I N -2.083 118.546 120.570 0.098 0.000 2.797 448 I HA 0.726 4.896 4.170 -0.000 0.000 0.307 448 I C -0.959 175.207 176.117 0.083 0.000 1.033 448 I CA -1.337 60.023 61.300 0.101 0.000 1.071 448 I CB 2.335 40.385 38.000 0.084 0.000 1.255 448 I HN 0.545 nan 8.210 nan 0.000 0.445 449 R N 2.885 123.435 120.500 0.084 0.000 2.599 449 R HA 0.735 5.074 4.340 -0.000 0.000 0.295 449 R C -1.439 174.724 176.300 -0.228 0.000 0.963 449 R CA -0.944 55.140 56.100 -0.026 0.000 0.883 449 R CB 2.671 33.046 30.300 0.125 0.000 1.171 449 R HN 0.509 nan 8.270 nan 0.000 0.450 450 V N 3.864 123.493 119.914 -0.476 0.000 2.417 450 V HA 0.443 4.563 4.120 -0.000 0.000 0.291 450 V C -1.057 174.723 176.094 -0.522 0.000 1.024 450 V CA -0.776 61.316 62.300 -0.346 0.000 0.861 450 V CB 1.063 32.746 31.823 -0.233 0.000 0.985 450 V HN 0.604 nan 8.190 nan 0.000 0.436 451 Y N 2.841 123.236 120.300 0.159 0.000 2.499 451 Y HA 0.716 5.266 4.550 -0.000 0.000 0.347 451 Y C 0.127 176.170 175.900 0.238 0.000 0.987 451 Y CA -0.922 57.269 58.100 0.152 0.000 1.044 451 Y CB 1.929 40.494 38.460 0.176 0.000 1.245 451 Y HN 0.526 nan 8.280 nan 0.000 0.461 452 R N 2.183 122.857 120.500 0.290 0.000 2.445 452 R HA 0.471 4.811 4.340 -0.000 0.000 0.308 452 R C -0.728 175.612 176.300 0.066 0.000 0.961 452 R CA -0.899 55.271 56.100 0.117 0.000 0.862 452 R CB 1.090 31.396 30.300 0.010 0.000 1.144 452 R HN 0.820 nan 8.270 nan 0.000 0.447 453 R N 3.225 123.747 120.500 0.036 0.000 2.347 453 R HA 0.051 4.391 4.340 -0.000 0.000 0.304 453 R C -0.811 175.505 176.300 0.028 0.000 1.072 453 R CA -0.425 55.625 56.100 -0.083 0.000 0.980 453 R CB 0.571 30.893 30.300 0.037 0.000 0.986 453 R HN 0.587 nan 8.270 nan 0.000 0.448 454 D N 2.891 123.257 120.400 -0.057 0.000 2.488 454 D HA 0.088 4.728 4.640 -0.000 0.000 0.238 454 D C 1.153 177.502 176.300 0.082 0.000 1.138 454 D CA 1.801 55.800 54.000 -0.001 0.000 0.873 454 D CB 0.916 41.694 40.800 -0.037 0.000 1.183 454 D HN 0.829 nan 8.370 nan 0.000 0.458 455 G N 0.787 109.560 108.800 -0.045 0.000 2.176 455 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 455 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 455 G C 0.090 174.665 174.900 -0.542 0.000 0.979 455 G CA -0.048 44.895 45.100 -0.261 0.000 0.641 455 G HN 0.407 nan 8.290 nan 0.000 0.530 456 F N 0.000 119.905 119.950 -0.075 0.000 2.286 456 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 456 F CA 0.000 57.944 58.000 -0.093 0.000 1.383 456 F CB 0.000 38.951 39.000 -0.082 0.000 1.145 456 F HN 0.000 nan 8.300 nan 0.000 0.574