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_A 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 0.000 174.930 174.900 0.050 0.000 0.946 50 G CA 0.000 45.121 45.100 0.035 0.000 0.502 51 T N -1.617 112.965 114.554 0.047 0.000 2.940 51 T HA 0.802 5.152 4.350 -0.000 0.000 0.288 51 T C -1.012 173.716 174.700 0.047 0.000 1.045 51 T CA -0.648 61.485 62.100 0.055 0.000 1.018 51 T CB 2.642 71.543 68.868 0.055 0.000 1.151 51 T HN 0.517 nan 8.240 nan 0.000 0.529 52 E N 0.955 121.184 120.200 0.049 0.000 2.256 52 E HA 0.377 4.727 4.350 -0.000 0.000 0.268 52 E C -0.678 175.953 176.600 0.052 0.000 0.877 52 E CA -0.975 55.451 56.400 0.043 0.000 0.757 52 E CB 1.911 31.632 29.700 0.035 0.000 1.183 52 E HN 0.489 nan 8.360 nan 0.000 0.418 53 I N 3.463 124.065 120.570 0.053 0.000 2.396 53 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 53 I C 0.533 176.695 176.117 0.074 0.000 1.056 53 I CA -0.352 60.989 61.300 0.067 0.000 1.365 53 I CB 0.128 38.162 38.000 0.056 0.000 1.407 53 I HN 0.277 nan 8.210 nan 0.000 0.509 54 V N 4.605 124.584 119.914 0.110 0.000 2.881 54 V HA 0.689 4.809 4.120 -0.000 0.000 0.316 54 V C -0.345 175.873 176.094 0.206 0.000 1.070 54 V CA -0.965 61.416 62.300 0.135 0.000 0.976 54 V CB 2.321 34.207 31.823 0.105 0.000 1.038 54 V HN 0.688 nan 8.190 nan 0.000 0.446 55 K N 3.228 123.743 120.400 0.193 0.000 2.426 55 K HA 0.764 5.084 4.320 -0.000 0.000 0.254 55 K C -1.400 175.325 176.600 0.208 0.000 0.936 55 K CA -0.242 56.123 56.287 0.131 0.000 0.801 55 K CB 2.026 34.547 32.500 0.034 0.000 1.139 55 K HN 0.806 nan 8.250 nan 0.000 0.424 56 F N -1.963 117.933 119.950 -0.090 0.000 2.745 56 F HA 0.603 5.129 4.527 -0.000 0.000 0.316 56 F C -0.966 174.747 175.800 -0.145 0.000 1.155 56 F CA -1.129 56.800 58.000 -0.118 0.000 0.937 56 F CB 1.117 40.024 39.000 -0.155 0.000 1.361 56 F HN 0.171 nan 8.300 nan 0.000 0.472 57 S N 1.074 116.717 115.700 -0.095 0.000 2.537 57 S HA 0.835 5.305 4.470 -0.000 0.000 0.301 57 S C -0.661 173.838 174.600 -0.168 0.000 1.092 57 S CA -0.658 57.416 58.200 -0.210 0.000 1.048 57 S CB 1.408 64.535 63.200 -0.121 0.000 1.053 57 S HN 0.750 nan 8.310 nan 0.000 0.501 58 I N 0.076 120.503 120.570 -0.239 0.000 2.569 58 I HA 0.610 4.780 4.170 -0.000 0.000 0.296 58 I C -0.722 175.350 176.117 -0.076 0.000 1.028 58 I CA -0.590 60.607 61.300 -0.171 0.000 1.082 58 I CB 1.986 39.833 38.000 -0.256 0.000 1.264 58 I HN 0.731 nan 8.210 nan 0.000 0.429 59 H N 5.924 124.853 119.070 -0.235 0.000 3.240 59 H HA 0.460 5.016 4.556 -0.000 0.000 0.326 59 H C -2.950 172.172 175.328 -0.344 0.000 1.015 59 H CA -2.003 53.910 56.048 -0.225 0.000 1.504 59 H CB 2.486 32.129 29.762 -0.199 0.000 1.754 59 H HN 0.513 nan 8.280 nan 0.000 0.505 60 P HA 0.000 nan 4.420 nan 0.000 0.278 60 P C -0.169 177.087 177.300 -0.073 0.000 1.258 60 P CA -0.319 62.724 63.100 -0.095 0.000 0.811 60 P CB 1.758 33.272 31.700 -0.310 0.000 1.063 61 Y N 1.790 122.047 120.300 -0.071 0.000 2.301 61 Y HA 0.204 4.754 4.550 -0.000 0.000 0.295 61 Y C 0.773 176.675 175.900 0.003 0.000 1.119 61 Y CA 0.851 58.920 58.100 -0.051 0.000 1.162 61 Y CB -0.191 38.248 38.460 -0.035 0.000 1.046 61 Y HN 0.137 nan 8.280 nan 0.000 0.538 62 K N 1.094 121.339 120.400 -0.259 0.000 2.436 62 K HA 0.254 4.574 4.320 -0.000 0.000 0.282 62 K C 0.900 177.359 176.600 -0.234 0.000 1.044 62 K CA 1.094 57.193 56.287 -0.313 0.000 1.028 62 K CB -0.057 32.425 32.500 -0.030 0.000 0.919 62 K HN 0.643 nan 8.250 nan 0.000 0.474 63 G N 2.408 111.053 108.800 -0.259 0.000 2.179 63 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 63 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 63 G C 0.193 175.027 174.900 -0.109 0.000 0.977 63 G CA 0.246 45.267 45.100 -0.131 0.000 0.641 63 G HN 0.580 nan 8.290 nan 0.000 0.533 64 T N 0.619 115.082 114.554 -0.152 0.000 2.817 64 T HA 0.532 4.882 4.350 -0.000 0.000 0.293 64 T C -0.017 174.725 174.700 0.070 0.000 0.964 64 T CA 0.288 62.349 62.100 -0.064 0.000 1.085 64 T CB 2.461 71.259 68.868 -0.117 0.000 0.921 64 T HN 0.859 nan 8.240 nan 0.000 0.502 65 V N 5.113 125.073 119.914 0.077 0.000 2.628 65 V HA 0.642 4.762 4.120 -0.000 0.000 0.306 65 V C -0.948 175.237 176.094 0.152 0.000 1.045 65 V CA -1.015 61.367 62.300 0.136 0.000 0.905 65 V CB 1.338 33.197 31.823 0.060 0.000 0.997 65 V HN 0.814 nan 8.190 nan 0.000 0.436 66 I N 6.988 127.699 120.570 0.235 0.000 2.378 66 I HA 0.604 4.774 4.170 -0.000 0.000 0.291 66 I C 0.070 176.265 176.117 0.130 0.000 0.992 66 I CA -0.580 60.821 61.300 0.168 0.000 1.154 66 I CB 1.608 39.736 38.000 0.213 0.000 1.315 66 I HN 0.522 nan 8.210 nan 0.000 0.448 67 R N 4.910 125.459 120.500 0.082 0.000 2.832 67 R HA 0.810 5.150 4.340 -0.000 0.000 0.271 67 R C -1.552 174.779 176.300 0.053 0.000 0.996 67 R CA -1.141 54.998 56.100 0.066 0.000 0.977 67 R CB 2.651 32.983 30.300 0.052 0.000 1.168 67 R HN 0.356 nan 8.270 nan 0.000 0.482 68 L N -0.127 121.130 121.223 0.057 0.000 2.516 68 L HA 0.430 4.770 4.340 -0.000 0.000 0.267 68 L C 0.199 177.127 176.870 0.096 0.000 0.957 68 L CA 0.555 55.427 54.840 0.053 0.000 0.860 68 L CB 1.884 43.962 42.059 0.032 0.000 1.265 68 L HN 0.837 nan 8.230 nan 0.000 0.403 69 G N 2.879 111.741 108.800 0.104 0.000 2.249 69 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.273 69 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.273 69 G C 0.467 175.410 174.900 0.072 0.000 1.036 69 G CA 0.691 45.858 45.100 0.112 0.000 0.824 69 G HN 1.029 nan 8.290 nan 0.000 0.504 70 E N -1.891 118.343 120.200 0.057 0.000 3.413 70 E HA -0.195 4.155 4.350 -0.000 0.000 0.300 70 E C 0.290 176.914 176.600 0.041 0.000 0.891 70 E CA 1.529 57.955 56.400 0.043 0.000 1.050 70 E CB -0.980 28.741 29.700 0.035 0.000 1.534 70 E HN 0.870 nan 8.360 nan 0.000 0.436 71 E N 0.325 120.554 120.200 0.050 0.000 2.227 71 E HA 0.384 4.733 4.350 -0.000 0.000 0.268 71 E C 0.188 176.817 176.600 0.049 0.000 0.907 71 E CA -1.004 55.423 56.400 0.045 0.000 0.786 71 E CB 1.373 31.102 29.700 0.049 0.000 1.191 71 E HN -0.025 nan 8.360 nan 0.000 0.411 72 I N 2.600 123.193 120.570 0.039 0.000 2.683 72 I HA -0.034 4.136 4.170 -0.000 0.000 0.286 72 I C 0.200 176.350 176.117 0.056 0.000 1.175 72 I CA 0.445 61.770 61.300 0.041 0.000 1.429 72 I CB -0.363 37.644 38.000 0.012 0.000 1.371 72 I HN 0.452 nan 8.210 nan 0.000 0.569 73 L N 8.788 130.065 121.223 0.090 0.000 2.272 73 L HA 0.310 4.650 4.340 -0.000 0.000 0.284 73 L C -1.893 175.061 176.870 0.139 0.000 1.045 73 L CA -1.614 53.295 54.840 0.115 0.000 0.842 73 L CB 1.286 43.427 42.059 0.137 0.000 1.224 73 L HN 0.377 nan 8.230 nan 0.000 0.430 74 P HA 0.192 nan 4.420 nan 0.000 0.271 74 P C -1.009 176.339 177.300 0.080 0.000 1.218 74 P CA 0.035 63.114 63.100 -0.035 0.000 0.780 74 P CB 0.684 32.354 31.700 -0.050 0.000 0.901 75 F N -0.829 119.147 119.950 0.043 0.000 2.620 75 F HA 0.760 5.287 4.527 -0.000 0.000 0.320 75 F C -0.436 175.369 175.800 0.009 0.000 1.069 75 F CA -1.505 56.512 58.000 0.028 0.000 0.953 75 F CB 1.980 40.988 39.000 0.014 0.000 1.322 75 F HN 0.120 nan 8.300 nan 0.000 0.479 76 K N 1.711 122.251 120.400 0.233 0.000 2.292 76 K HA 0.632 4.952 4.320 -0.000 0.000 0.257 76 K C -1.675 174.998 176.600 0.122 0.000 0.940 76 K CA -0.812 55.541 56.287 0.110 0.000 0.811 76 K CB 2.118 34.647 32.500 0.049 0.000 1.120 76 K HN 0.723 nan 8.250 nan 0.000 0.428 77 V N 6.676 126.633 119.914 0.071 0.000 2.508 77 V HA 0.068 4.188 4.120 -0.000 0.000 0.281 77 V C 1.093 177.142 176.094 -0.075 0.000 1.041 77 V CA 0.039 62.314 62.300 -0.041 0.000 1.016 77 V CB 0.982 32.703 31.823 -0.169 0.000 0.984 77 V HN 0.833 nan 8.190 nan 0.000 0.478 78 L N 3.354 124.516 121.223 -0.102 0.000 2.269 78 L HA 0.367 4.707 4.340 -0.000 0.000 0.200 78 L C 0.681 177.492 176.870 -0.099 0.000 1.069 78 L CA 0.660 55.449 54.840 -0.086 0.000 0.804 78 L CB 0.202 42.213 42.059 -0.079 0.000 0.987 78 L HN 0.597 nan 8.230 nan 0.000 0.468 79 E N 0.037 120.159 120.200 -0.131 0.000 2.356 79 E HA 0.466 4.815 4.350 -0.000 0.000 0.275 79 E C -1.389 175.110 176.600 -0.169 0.000 0.904 79 E CA -0.619 55.707 56.400 -0.124 0.000 0.757 79 E CB 2.985 32.626 29.700 -0.097 0.000 1.232 79 E HN -0.143 nan 8.360 nan 0.000 0.442 80 M N 2.435 121.945 119.600 -0.151 0.000 2.253 80 M HA 0.321 4.801 4.480 -0.000 0.000 0.314 80 M C -1.880 174.358 176.300 -0.104 0.000 1.019 80 M CA -0.501 54.700 55.300 -0.165 0.000 0.932 80 M CB 1.409 33.899 32.600 -0.183 0.000 1.606 80 M HN 0.301 nan 8.290 nan 0.000 0.430 81 D N 4.169 124.507 120.400 -0.103 0.000 2.420 81 D HA 0.420 5.059 4.640 -0.000 0.000 0.255 81 D C -0.026 176.233 176.300 -0.068 0.000 1.185 81 D CA 0.084 54.041 54.000 -0.073 0.000 0.904 81 D CB 0.497 41.249 40.800 -0.079 0.000 1.102 81 D HN 0.591 nan 8.370 nan 0.000 0.534 82 K N 1.738 122.123 120.400 -0.026 0.000 1.692 82 K HA -0.259 4.061 4.320 -0.000 0.000 0.132 82 K C 0.587 177.190 176.600 0.006 0.000 1.028 82 K CA 1.950 58.240 56.287 0.004 0.000 0.304 82 K CB -1.050 31.461 32.500 0.018 0.000 0.686 82 K HN 0.423 nan 8.250 nan 0.000 0.815 83 N N 0.815 119.515 118.700 -0.001 0.000 2.270 83 N HA 0.191 4.931 4.740 -0.000 0.000 0.198 83 N C -0.339 175.147 175.510 -0.039 0.000 1.117 83 N CA 0.402 53.484 53.050 0.054 0.000 0.845 83 N CB 0.062 38.652 38.487 0.171 0.000 0.980 83 N HN 0.295 nan 8.380 nan 0.000 0.486 84 I N 0.873 121.327 120.570 -0.192 0.000 2.354 84 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 84 I C -0.119 175.900 176.117 -0.163 0.000 0.989 84 I CA -0.843 60.313 61.300 -0.240 0.000 1.188 84 I CB 1.627 39.413 38.000 -0.356 0.000 1.342 84 I HN -0.137 nan 8.210 nan 0.000 0.457 85 A N 6.689 129.416 122.820 -0.154 0.000 2.331 85 A HA 0.684 5.004 4.320 -0.000 0.000 0.320 85 A C -0.975 176.455 177.584 -0.257 0.000 1.138 85 A CA -0.561 51.341 52.037 -0.225 0.000 0.790 85 A CB 1.227 20.067 19.000 -0.267 0.000 1.206 85 A HN 0.629 nan 8.150 nan 0.000 0.470 86 L N 4.192 125.273 121.223 -0.237 0.000 2.281 86 L HA 0.598 4.938 4.340 -0.000 0.000 0.285 86 L C -0.054 176.647 176.870 -0.282 0.000 1.074 86 L CA 0.147 54.839 54.840 -0.248 0.000 0.817 86 L CB 1.064 43.026 42.059 -0.162 0.000 1.168 86 L HN 0.790 nan 8.230 nan 0.000 0.434 87 V N 2.442 122.101 119.914 -0.425 0.000 2.962 87 V HA 0.848 4.968 4.120 -0.000 0.000 0.313 87 V C -0.604 175.295 176.094 -0.325 0.000 1.099 87 V CA -0.615 61.459 62.300 -0.376 0.000 0.971 87 V CB 1.788 33.278 31.823 -0.555 0.000 1.028 87 V HN 0.908 nan 8.190 nan 0.000 0.430 91 I N 3.780 124.392 120.570 0.072 0.000 2.433 91 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 91 I C -2.163 173.998 176.117 0.073 0.000 1.001 91 I CA -2.394 58.938 61.300 0.053 0.000 1.119 91 I CB 2.449 40.452 38.000 0.003 0.000 1.289 91 I HN 0.422 nan 8.210 nan 0.000 0.438 92 P HA 0.039 nan 4.420 nan 0.000 0.272 92 P C -0.449 176.965 177.300 0.190 0.000 1.223 92 P CA -0.161 63.036 63.100 0.161 0.000 0.784 92 P CB 0.893 32.739 31.700 0.244 0.000 0.923 93 V N 3.780 123.787 119.914 0.156 0.000 2.322 93 V HA 0.057 4.177 4.120 -0.000 0.000 0.258 93 V C 0.232 176.453 176.094 0.211 0.000 1.074 93 V CA -0.396 61.993 62.300 0.148 0.000 0.909 93 V CB -1.645 30.227 31.823 0.082 0.000 1.090 93 V HN 0.353 nan 8.190 nan 0.000 0.486 94 Y N 4.013 124.317 120.300 0.006 0.000 2.620 94 Y HA 0.403 4.953 4.550 -0.000 0.000 0.330 94 Y C 0.745 176.647 175.900 0.002 0.000 1.186 94 Y CA 0.365 58.468 58.100 0.004 0.000 1.467 94 Y CB 0.199 38.660 38.460 0.003 0.000 1.262 94 Y HN 0.693 nan 8.280 nan 0.000 0.550 95 K N 0.691 121.125 120.400 0.057 0.000 2.450 95 K HA 0.445 4.765 4.320 -0.000 0.000 0.248 95 K C 0.204 176.818 176.600 0.024 0.000 1.056 95 K CA -0.073 56.233 56.287 0.032 0.000 0.974 95 K CB -0.070 32.430 32.500 -0.000 0.000 1.334 95 K HN 0.684 nan 8.250 nan 0.000 0.516 96 D N 0.462 120.870 120.400 0.013 0.000 2.692 96 D HA -0.213 4.427 4.640 -0.000 0.000 0.233 96 D C 0.624 176.938 176.300 0.022 0.000 1.172 96 D CA 2.440 56.446 54.000 0.009 0.000 0.636 96 D CB -1.499 39.297 40.800 -0.007 0.000 1.028 96 D HN 1.454 nan 8.370 nan 0.000 0.419 97 E N -1.572 118.648 120.200 0.034 0.000 3.170 97 E HA -0.341 4.009 4.350 -0.000 0.000 0.284 97 E C 0.377 177.012 176.600 0.058 0.000 0.967 97 E CA 1.940 58.363 56.400 0.038 0.000 0.919 97 E CB -2.156 27.558 29.700 0.022 0.000 1.469 97 E HN 0.629 nan 8.360 nan 0.000 0.444 98 K N 0.268 120.725 120.400 0.094 0.000 2.383 98 K HA 0.341 4.661 4.320 -0.000 0.000 0.286 98 K C 0.260 176.981 176.600 0.201 0.000 1.051 98 K CA -0.051 56.335 56.287 0.165 0.000 0.974 98 K CB 0.766 33.388 32.500 0.203 0.000 0.968 98 K HN 0.541 nan 8.250 nan 0.000 0.475 99 E N 3.379 123.650 120.200 0.119 0.000 2.316 99 E HA 0.059 4.408 4.350 -0.000 0.000 0.275 99 E C -0.614 175.942 176.600 -0.074 0.000 1.029 99 E CA -0.389 56.024 56.400 0.021 0.000 0.871 99 E CB 0.611 30.311 29.700 -0.001 0.000 1.022 99 E HN 0.404 nan 8.360 nan 0.000 0.418 100 I N 4.475 124.907 120.570 -0.229 0.000 2.308 100 I HA 0.051 4.221 4.170 -0.000 0.000 0.293 100 I C 0.377 176.359 176.117 -0.225 0.000 1.078 100 I CA 0.283 61.315 61.300 -0.448 0.000 1.292 100 I CB 0.502 38.227 38.000 -0.458 0.000 1.423 100 I HN 0.477 nan 8.210 nan 0.000 0.493 101 E N 8.042 128.138 120.200 -0.172 0.000 2.063 101 E HA 0.340 4.690 4.350 -0.000 0.000 0.265 101 E C -0.935 175.633 176.600 -0.052 0.000 0.919 101 E CA -0.699 55.655 56.400 -0.077 0.000 0.756 101 E CB 0.779 30.459 29.700 -0.033 0.000 1.120 101 E HN 0.548 nan 8.360 nan 0.000 0.414 102 L N 4.524 125.732 121.223 -0.024 0.000 2.367 102 L HA 0.262 4.602 4.340 -0.000 0.000 0.275 102 L C 0.287 177.177 176.870 0.033 0.000 1.129 102 L CA 0.081 54.921 54.840 0.001 0.000 0.839 102 L CB 0.549 42.604 42.059 -0.007 0.000 1.133 102 L HN 0.318 nan 8.230 nan 0.000 0.453 103 K N 4.648 125.067 120.400 0.031 0.000 2.367 103 K HA 0.541 4.861 4.320 -0.000 0.000 0.263 103 K C -1.190 175.433 176.600 0.039 0.000 1.000 103 K CA -0.597 55.712 56.287 0.037 0.000 0.891 103 K CB 1.469 33.989 32.500 0.033 0.000 1.117 103 K HN 0.311 nan 8.250 nan 0.000 0.443 104 L N 2.181 123.425 121.223 0.035 0.000 2.317 104 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 104 L C -0.152 176.730 176.870 0.020 0.000 1.024 104 L CA -0.124 54.729 54.840 0.022 0.000 0.810 104 L CB 1.798 43.855 42.059 -0.005 0.000 1.240 104 L HN 0.660 nan 8.230 nan 0.000 0.427 105 S N 0.736 116.446 115.700 0.017 0.000 2.541 105 S HA 0.876 5.346 4.470 -0.000 0.000 0.271 105 S C -0.850 173.757 174.600 0.011 0.000 1.133 105 S CA -0.781 57.434 58.200 0.024 0.000 0.876 105 S CB 1.944 65.163 63.200 0.032 0.000 1.105 105 S HN 0.474 nan 8.310 nan 0.000 0.470 106 S N 1.290 117.015 115.700 0.041 0.000 2.542 106 S HA 0.669 5.139 4.470 -0.000 0.000 0.276 106 S C -3.174 171.523 174.600 0.161 0.000 1.148 106 S CA -1.012 57.216 58.200 0.046 0.000 0.886 106 S CB 1.329 64.474 63.200 -0.091 0.000 1.109 106 S HN 0.574 nan 8.310 nan 0.000 0.458 107 P HA 0.254 nan 4.420 nan 0.000 0.262 107 P C 0.802 178.214 177.300 0.188 0.000 1.182 107 P CA 1.362 64.535 63.100 0.120 0.000 0.761 107 P CB 0.225 31.970 31.700 0.075 0.000 0.795 108 G N 1.234 110.063 108.800 0.048 0.000 2.162 108 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 108 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 108 G C -0.194 174.467 174.900 -0.399 0.000 0.976 108 G CA -0.415 44.596 45.100 -0.149 0.000 0.655 108 G HN 0.420 nan 8.290 nan 0.000 0.533 109 F N 0.429 120.347 119.950 -0.053 0.000 2.563 109 F HA 0.561 5.088 4.527 -0.000 0.000 0.316 109 F C 0.720 176.489 175.800 -0.051 0.000 1.076 109 F CA -0.989 56.973 58.000 -0.063 0.000 0.921 109 F CB 1.405 40.365 39.000 -0.067 0.000 1.209 109 F HN 0.047 nan 8.300 nan 0.000 0.462 110 Q N 1.771 121.636 119.800 0.108 0.000 2.392 110 Q HA 0.158 4.498 4.340 -0.000 0.000 0.262 110 Q C -0.573 175.475 176.000 0.079 0.000 1.003 110 Q CA -0.550 55.288 55.803 0.059 0.000 0.888 110 Q CB 0.415 29.165 28.738 0.020 0.000 1.260 110 Q HN 0.420 nan 8.270 nan 0.000 0.435 111 N N 1.044 119.774 118.700 0.050 0.000 2.492 111 N HA 0.067 4.806 4.740 -0.000 0.000 0.262 111 N C -0.892 174.644 175.510 0.044 0.000 1.202 111 N CA 0.336 53.413 53.050 0.044 0.000 0.926 111 N CB 0.858 39.364 38.487 0.032 0.000 1.078 111 N HN 0.359 nan 8.380 nan 0.000 0.454 112 S N 0.316 116.044 115.700 0.047 0.000 2.503 112 S HA 0.424 4.894 4.470 -0.000 0.000 0.301 112 S C -0.254 174.384 174.600 0.063 0.000 1.087 112 S CA -0.707 57.530 58.200 0.062 0.000 1.042 112 S CB 1.564 64.814 63.200 0.084 0.000 1.043 112 S HN 0.364 nan 8.310 nan 0.000 0.489 113 S N 1.868 117.605 115.700 0.061 0.000 2.451 113 S HA 0.481 4.950 4.470 -0.000 0.000 0.301 113 S C -1.484 173.170 174.600 0.089 0.000 1.116 113 S CA -0.401 57.833 58.200 0.056 0.000 1.093 113 S CB 0.456 63.667 63.200 0.018 0.000 1.017 113 S HN 0.621 nan 8.310 nan 0.000 0.482 114 Y N 3.406 123.676 120.300 -0.050 0.000 2.388 114 Y HA 0.433 4.983 4.550 -0.000 0.000 0.328 114 Y C -0.014 175.830 175.900 -0.092 0.000 0.963 114 Y CA -0.697 57.361 58.100 -0.070 0.000 1.240 114 Y CB 0.573 38.977 38.460 -0.094 0.000 1.118 114 Y HN 0.548 nan 8.280 nan 0.000 0.484 115 R N 6.761 127.112 120.500 -0.250 0.000 2.312 115 R HA 0.648 4.988 4.340 -0.000 0.000 0.311 115 R C -1.002 175.171 176.300 -0.212 0.000 1.004 115 R CA -0.616 55.378 56.100 -0.177 0.000 0.902 115 R CB 1.084 31.296 30.300 -0.146 0.000 1.073 115 R HN 0.728 nan 8.270 nan 0.000 0.457 116 I N -1.732 118.760 120.570 -0.129 0.000 2.769 116 I HA 0.443 4.613 4.170 -0.000 0.000 0.298 116 I C 0.699 176.764 176.117 -0.086 0.000 1.128 116 I CA -1.140 60.099 61.300 -0.102 0.000 1.031 116 I CB 2.561 40.530 38.000 -0.052 0.000 1.235 116 I HN 0.530 nan 8.210 nan 0.000 0.423 117 R N 3.067 123.530 120.500 -0.061 0.000 2.093 117 R HA 0.197 4.537 4.340 -0.000 0.000 0.224 117 R C 0.465 176.749 176.300 -0.026 0.000 1.101 117 R CA 1.481 57.559 56.100 -0.036 0.000 0.979 117 R CB 0.152 30.437 30.300 -0.024 0.000 0.877 117 R HN 0.815 nan 8.270 nan 0.000 0.441 118 K N 0.042 120.424 120.400 -0.030 0.000 2.502 118 K HA 0.329 4.649 4.320 -0.000 0.000 0.257 118 K C -2.630 173.953 176.600 -0.029 0.000 0.938 118 K CA -1.544 54.733 56.287 -0.017 0.000 0.819 118 K CB 1.268 33.766 32.500 -0.003 0.000 1.333 118 K HN -0.237 nan 8.250 nan 0.000 0.434 119 P HA -0.245 nan 4.420 nan 0.000 0.215 119 P C 1.806 179.090 177.300 -0.025 0.000 1.163 119 P CA 2.768 65.849 63.100 -0.032 0.000 0.894 119 P CB 0.138 31.835 31.700 -0.004 0.000 0.791 120 E N 0.563 120.760 120.200 -0.006 0.000 2.169 120 E HA -0.344 4.006 4.350 -0.000 0.000 0.202 120 E C 1.815 178.415 176.600 -0.001 0.000 1.016 120 E CA 2.074 58.476 56.400 0.002 0.000 0.817 120 E CB -1.826 27.878 29.700 0.007 0.000 0.736 120 E HN 0.527 nan 8.360 nan 0.000 0.462 121 E N -0.933 119.263 120.200 -0.006 0.000 2.209 121 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 121 E C 2.031 178.641 176.600 0.017 0.000 0.993 121 E CA 1.094 57.497 56.400 0.005 0.000 0.819 121 E CB -0.095 29.603 29.700 -0.003 0.000 0.745 121 E HN 0.461 nan 8.360 nan 0.000 0.477 122 L N 1.075 122.281 121.223 -0.028 0.000 2.446 122 L HA 0.076 4.416 4.340 -0.000 0.000 0.219 122 L C 0.240 177.071 176.870 -0.065 0.000 1.116 122 L CA 0.521 55.293 54.840 -0.114 0.000 0.844 122 L CB -0.147 41.702 42.059 -0.350 0.000 0.970 122 L HN -0.115 nan 8.230 nan 0.000 0.457 123 N N 1.972 120.673 118.700 0.002 0.000 2.357 123 N HA -0.099 4.641 4.740 -0.000 0.000 0.257 123 N C 0.386 175.931 175.510 0.058 0.000 1.250 123 N CA 0.797 53.879 53.050 0.054 0.000 0.862 123 N CB 0.243 38.755 38.487 0.042 0.000 1.066 123 N HN 0.277 nan 8.380 nan 0.000 0.468 124 E N -1.368 118.881 120.200 0.082 0.000 3.496 124 E HA -0.228 4.122 4.350 -0.000 0.000 0.300 124 E C -0.482 176.153 176.600 0.058 0.000 0.877 124 E CA 0.966 57.402 56.400 0.060 0.000 1.050 124 E CB -0.397 29.326 29.700 0.039 0.000 1.532 124 E HN 0.527 nan 8.360 nan 0.000 0.447 125 K N 0.603 121.046 120.400 0.071 0.000 2.126 125 K HA 0.408 4.728 4.320 -0.000 0.000 0.257 125 K C 0.047 176.685 176.600 0.063 0.000 1.007 125 K CA -0.568 55.749 56.287 0.049 0.000 0.928 125 K CB 0.923 33.426 32.500 0.004 0.000 1.013 125 K HN 0.034 nan 8.250 nan 0.000 0.473 126 L N 2.637 123.891 121.223 0.051 0.000 2.305 126 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 126 L C -0.823 176.047 176.870 -0.000 0.000 1.013 126 L CA -0.205 54.646 54.840 0.019 0.000 0.819 126 L CB 0.811 42.875 42.059 0.009 0.000 1.227 126 L HN 0.459 nan 8.230 nan 0.000 0.417 127 I N 5.710 126.219 120.570 -0.100 0.000 2.307 127 I HA 0.563 4.732 4.170 -0.000 0.000 0.289 127 I C 0.075 176.006 176.117 -0.310 0.000 1.021 127 I CA -0.456 60.743 61.300 -0.168 0.000 1.224 127 I CB 1.315 39.161 38.000 -0.256 0.000 1.376 127 I HN 0.789 nan 8.210 nan 0.000 0.470 128 A N 8.058 130.484 122.820 -0.658 0.000 2.287 128 A HA 0.711 5.031 4.320 -0.000 0.000 0.317 128 A C -0.342 177.001 177.584 -0.401 0.000 1.220 128 A CA -0.573 51.037 52.037 -0.711 0.000 0.835 128 A CB 0.767 19.081 19.000 -1.144 0.000 1.180 128 A HN 0.684 nan 8.150 nan 0.000 0.500 129 L N 1.851 122.895 121.223 -0.300 0.000 2.436 129 L HA 0.256 4.596 4.340 -0.000 0.000 0.265 129 L C -0.322 176.581 176.870 0.054 0.000 1.168 129 L CA -0.659 54.111 54.840 -0.117 0.000 0.815 129 L CB 0.626 42.547 42.059 -0.231 0.000 1.109 129 L HN 0.604 nan 8.230 nan 0.000 0.462 130 D N 2.135 122.609 120.400 0.125 0.000 2.249 130 D HA 0.115 4.755 4.640 -0.000 0.000 0.246 130 D C 0.045 176.404 176.300 0.099 0.000 1.114 130 D CA -0.313 53.722 54.000 0.057 0.000 0.854 130 D CB 1.645 42.428 40.800 -0.028 0.000 1.132 130 D HN 0.330 nan 8.370 nan 0.000 0.461 131 K N 1.921 122.263 120.400 -0.097 0.000 2.485 131 K HA -0.037 4.283 4.320 -0.000 0.000 0.277 131 K C 0.062 176.466 176.600 -0.327 0.000 0.990 131 K CA -0.090 55.905 56.287 -0.487 0.000 0.994 131 K CB 0.615 32.851 32.500 -0.441 0.000 0.906 131 K HN 0.320 nan 8.250 nan 0.000 0.488 132 E N 1.309 121.290 120.200 -0.364 0.000 2.452 132 E HA -0.046 4.304 4.350 -0.000 0.000 0.261 132 E C 0.795 177.283 176.600 -0.186 0.000 0.987 132 E CA 1.255 57.528 56.400 -0.212 0.000 0.926 132 E CB 0.307 29.894 29.700 -0.188 0.000 0.934 132 E HN 0.892 nan 8.360 nan 0.000 0.452 133 G N 3.033 111.758 108.800 -0.125 0.000 2.199 133 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 133 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 133 G C 0.439 175.286 174.900 -0.089 0.000 0.982 133 G CA 0.374 45.414 45.100 -0.100 0.000 0.632 133 G HN 0.643 nan 8.290 nan 0.000 0.529 134 I N -0.584 119.918 120.570 -0.113 0.000 2.662 134 I HA 0.700 4.869 4.170 -0.000 0.000 0.291 134 I C 1.236 177.310 176.117 -0.071 0.000 1.046 134 I CA 0.211 61.464 61.300 -0.079 0.000 1.361 134 I CB 1.472 39.395 38.000 -0.127 0.000 1.429 134 I HN 0.170 nan 8.210 nan 0.000 0.558 135 T N -0.422 114.120 114.554 -0.020 0.000 3.129 135 T HA 0.347 4.697 4.350 -0.000 0.000 0.267 135 T C -0.066 174.478 174.700 -0.260 0.000 1.018 135 T CA -0.186 61.860 62.100 -0.090 0.000 0.903 135 T CB -0.752 68.083 68.868 -0.055 0.000 1.067 135 T HN 0.754 nan 8.240 nan 0.000 0.549 136 H N 1.284 120.260 119.070 -0.158 0.000 2.589 136 H HA 0.632 5.188 4.556 -0.000 0.000 0.335 136 H C -0.270 174.898 175.328 -0.266 0.000 1.019 136 H CA -0.709 55.230 56.048 -0.182 0.000 1.213 136 H CB 1.096 30.724 29.762 -0.223 0.000 1.472 136 H HN 0.130 nan 8.280 nan 0.000 0.508 137 R N 2.341 122.855 120.500 0.024 0.000 2.514 137 R HA 0.237 4.577 4.340 -0.000 0.000 0.301 137 R C -0.757 175.657 176.300 0.191 0.000 0.962 137 R CA -1.032 55.099 56.100 0.052 0.000 0.882 137 R CB 1.719 32.037 30.300 0.029 0.000 1.143 137 R HN 0.426 nan 8.270 nan 0.000 0.452 138 F N 3.984 123.970 119.950 0.060 0.000 2.578 138 F HA -0.020 4.507 4.527 -0.000 0.000 0.381 138 F C 0.646 176.416 175.800 -0.050 0.000 1.069 138 F CA 0.157 58.138 58.000 -0.031 0.000 1.231 138 F CB 0.486 39.455 39.000 -0.050 0.000 1.086 138 F HN 0.450 nan 8.300 nan 0.000 0.564 139 I N 2.790 122.889 120.570 -0.784 0.000 2.900 139 I HA 0.133 4.303 4.170 -0.000 0.000 0.251 139 I C 0.425 175.942 176.117 -1.001 0.000 1.102 139 I CA 0.558 61.493 61.300 -0.609 0.000 1.457 139 I CB -1.024 36.818 38.000 -0.263 0.000 1.285 139 I HN 0.514 nan 8.210 nan 0.000 0.459 140 S N 0.778 115.665 115.700 -1.355 0.000 2.570 140 S HA 0.549 5.018 4.470 -0.000 0.000 0.270 140 S C -0.606 173.434 174.600 -0.935 0.000 1.149 140 S CA -0.822 56.716 58.200 -1.104 0.000 0.837 140 S CB 3.094 65.663 63.200 -1.051 0.000 1.124 140 S HN 0.157 nan 8.310 nan 0.000 0.465 141 R N 0.782 120.981 120.500 -0.501 0.000 2.445 141 R HA 0.621 4.961 4.340 -0.000 0.000 0.308 141 R C -2.081 173.906 176.300 -0.521 0.000 0.961 141 R CA -0.685 55.266 56.100 -0.249 0.000 0.862 141 R CB 0.579 30.930 30.300 0.085 0.000 1.144 141 R HN 0.733 nan 8.270 nan 0.000 0.447 142 F N 3.449 123.389 119.950 -0.015 0.000 2.518 142 F HA 0.405 4.932 4.527 -0.000 0.000 0.323 142 F C 0.591 176.373 175.800 -0.030 0.000 1.129 142 F CA -0.970 57.007 58.000 -0.037 0.000 0.920 142 F CB 1.843 40.798 39.000 -0.075 0.000 1.160 142 F HN 0.116 nan 8.300 nan 0.000 0.440 143 K N 2.312 122.801 120.400 0.147 0.000 2.350 143 K HA 0.287 4.607 4.320 -0.000 0.000 0.279 143 K C 0.270 176.878 176.600 0.013 0.000 1.027 143 K CA -0.071 56.249 56.287 0.055 0.000 0.969 143 K CB 1.151 33.658 32.500 0.012 0.000 0.954 143 K HN 0.799 nan 8.250 nan 0.000 0.474 144 T N -1.680 112.859 114.554 -0.026 0.000 2.841 144 T HA 0.542 4.892 4.350 -0.000 0.000 0.276 144 T C 0.751 175.334 174.700 -0.194 0.000 1.003 144 T CA -0.802 61.251 62.100 -0.078 0.000 0.995 144 T CB 1.372 70.219 68.868 -0.035 0.000 1.260 144 T HN 0.486 nan 8.240 nan 0.000 0.581 145 G N -0.510 108.156 108.800 -0.223 0.000 2.570 145 G HA2 0.458 4.418 3.960 -0.000 0.000 0.276 145 G HA3 0.458 4.418 3.960 -0.000 0.000 0.276 145 G C -0.768 173.908 174.900 -0.373 0.000 1.346 145 G CA -0.901 43.971 45.100 -0.380 0.000 1.034 145 G HN 0.555 nan 8.290 nan 0.000 0.512 146 F N 0.195 120.039 119.950 -0.176 0.000 2.456 146 F HA 0.272 4.798 4.527 -0.000 0.000 0.358 146 F C 1.223 176.965 175.800 -0.096 0.000 1.095 146 F CA 0.347 58.165 58.000 -0.305 0.000 1.216 146 F CB 0.640 39.403 39.000 -0.395 0.000 1.125 146 F HN 0.490 nan 8.300 nan 0.000 0.549 147 Q N 2.030 121.954 119.800 0.207 0.000 2.455 147 Q HA -0.162 4.178 4.340 -0.000 0.000 0.343 147 Q C -2.474 173.532 176.000 0.010 0.000 1.458 147 Q CA -0.291 55.349 55.803 -0.272 0.000 0.923 147 Q CB -1.289 27.126 28.738 -0.538 0.000 1.149 147 Q HN 0.305 nan 8.270 nan 0.000 0.357 148 P HA -0.013 nan 4.420 nan 0.000 0.269 148 P C 0.148 177.666 177.300 0.363 0.000 1.263 148 P CA 0.243 63.455 63.100 0.187 0.000 0.813 148 P CB 1.216 32.989 31.700 0.120 0.000 0.868 149 K N 3.147 123.749 120.400 0.337 0.000 2.211 149 K HA 0.039 4.359 4.320 -0.000 0.000 0.201 149 K C 0.643 177.326 176.600 0.138 0.000 1.052 149 K CA 0.895 57.361 56.287 0.300 0.000 0.973 149 K CB 0.190 32.824 32.500 0.223 0.000 0.766 149 K HN 0.551 nan 8.250 nan 0.000 0.466 150 S N -1.253 114.523 115.700 0.126 0.000 2.607 150 S HA 0.654 5.124 4.470 -0.000 0.000 0.273 150 S C -0.854 173.784 174.600 0.064 0.000 1.148 150 S CA -0.473 57.778 58.200 0.085 0.000 0.833 150 S CB 1.543 64.799 63.200 0.093 0.000 1.130 150 S HN 0.240 nan 8.310 nan 0.000 0.470 151 V N -1.248 118.691 119.914 0.042 0.000 2.925 151 V HA 0.932 5.051 4.120 -0.000 0.000 0.311 151 V C -0.818 175.276 176.094 -0.000 0.000 1.104 151 V CA -0.882 61.411 62.300 -0.013 0.000 0.954 151 V CB 1.778 33.566 31.823 -0.058 0.000 1.022 151 V HN 1.307 nan 8.190 nan 0.000 0.427 152 R N 3.012 123.484 120.500 -0.046 0.000 2.522 152 R HA 0.527 4.867 4.340 -0.000 0.000 0.283 152 R C -1.879 174.402 176.300 -0.032 0.000 1.074 152 R CA -0.641 55.477 56.100 0.030 0.000 0.925 152 R CB 1.664 32.017 30.300 0.089 0.000 1.205 152 R HN 0.755 nan 8.270 nan 0.000 0.436 153 F N 5.569 125.561 119.950 0.070 0.000 2.543 153 F HA 0.122 4.649 4.527 -0.000 0.000 0.375 153 F C 1.752 177.586 175.800 0.057 0.000 1.075 153 F CA 0.014 58.050 58.000 0.060 0.000 1.225 153 F CB 0.845 39.893 39.000 0.080 0.000 1.099 153 F HN 0.541 nan 8.300 nan 0.000 0.561 154 I N -1.159 119.524 120.570 0.188 0.000 3.783 154 I HA 0.208 4.378 4.170 -0.000 0.000 0.310 154 I C -0.227 175.974 176.117 0.140 0.000 1.274 154 I CA 0.034 61.413 61.300 0.133 0.000 1.294 154 I CB -0.165 37.877 38.000 0.070 0.000 1.051 154 I HN 0.501 nan 8.210 nan 0.000 0.435 155 D N -1.276 119.238 120.400 0.190 0.000 3.309 155 D HA 0.147 4.787 4.640 -0.000 0.000 0.335 155 D C 0.327 176.745 176.300 0.197 0.000 1.393 155 D CA -0.628 53.465 54.000 0.155 0.000 0.963 155 D CB -0.224 40.638 40.800 0.103 0.000 1.431 155 D HN -0.305 nan 8.370 nan 0.000 0.583 156 N N -1.282 117.494 118.700 0.127 0.000 2.289 156 N HA -0.034 4.706 4.740 -0.000 0.000 0.184 156 N C 1.073 176.704 175.510 0.202 0.000 1.016 156 N CA 2.119 55.226 53.050 0.094 0.000 0.872 156 N CB -0.157 38.379 38.487 0.082 0.000 0.973 156 N HN 0.708 nan 8.380 nan 0.000 0.433 157 T N -4.304 110.412 114.554 0.270 0.000 3.080 157 T HA 0.340 4.690 4.350 -0.000 0.000 0.280 157 T C 0.489 175.298 174.700 0.181 0.000 0.926 157 T CA -0.416 61.844 62.100 0.267 0.000 0.883 157 T CB 0.837 69.777 68.868 0.120 0.000 1.194 157 T HN -0.117 nan 8.240 nan 0.000 0.541 158 R N 0.641 121.242 120.500 0.168 0.000 2.589 158 R HA 0.807 5.147 4.340 -0.000 0.000 0.293 158 R C -1.282 174.961 176.300 -0.095 0.000 0.963 158 R CA -0.682 55.411 56.100 -0.010 0.000 0.905 158 R CB 1.966 32.258 30.300 -0.013 0.000 1.144 158 R HN 0.192 nan 8.270 nan 0.000 0.459 159 L N 1.425 122.515 121.223 -0.222 0.000 2.362 159 L HA 0.673 5.013 4.340 -0.000 0.000 0.271 159 L C -0.395 176.368 176.870 -0.179 0.000 1.002 159 L CA -0.997 53.666 54.840 -0.295 0.000 0.818 159 L CB 2.187 43.989 42.059 -0.428 0.000 1.298 159 L HN 0.669 nan 8.230 nan 0.000 0.420 160 A N 4.286 127.029 122.820 -0.128 0.000 2.260 160 A HA 0.797 5.117 4.320 -0.000 0.000 0.314 160 A C -0.513 177.025 177.584 -0.076 0.000 1.257 160 A CA -0.269 51.709 52.037 -0.097 0.000 0.871 160 A CB 0.152 19.124 19.000 -0.047 0.000 1.166 160 A HN 0.662 nan 8.150 nan 0.000 0.522 161 I N 4.486 125.006 120.570 -0.083 0.000 2.563 161 I HA 0.249 4.419 4.170 -0.000 0.000 0.276 161 I C -2.575 173.530 176.117 -0.021 0.000 1.074 161 I CA -1.920 59.355 61.300 -0.042 0.000 1.124 161 I CB 1.985 39.951 38.000 -0.057 0.000 1.225 161 I HN 0.374 nan 8.210 nan 0.000 0.482 162 P HA 0.164 nan 4.420 nan 0.000 0.268 162 P C -0.840 176.542 177.300 0.137 0.000 1.205 162 P CA 0.090 63.250 63.100 0.101 0.000 0.771 162 P CB 0.588 32.400 31.700 0.186 0.000 0.858 163 L N 3.614 124.936 121.223 0.165 0.000 2.294 163 L HA 0.256 4.596 4.340 -0.000 0.000 0.283 163 L C 1.375 178.400 176.870 0.257 0.000 1.015 163 L CA -0.699 54.242 54.840 0.168 0.000 0.831 163 L CB 1.385 43.493 42.059 0.082 0.000 1.217 163 L HN 0.293 nan 8.230 nan 0.000 0.420 164 L N 2.241 123.596 121.223 0.220 0.000 2.141 164 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 164 L C 1.339 178.276 176.870 0.111 0.000 1.094 164 L CA 1.890 56.836 54.840 0.176 0.000 0.763 164 L CB -0.092 42.123 42.059 0.259 0.000 0.908 164 L HN 0.615 nan 8.230 nan 0.000 0.437 165 E N -0.896 119.369 120.200 0.109 0.000 2.989 165 E HA 0.155 4.505 4.350 -0.000 0.000 0.207 165 E C -0.720 175.959 176.600 0.131 0.000 0.989 165 E CA -0.114 56.326 56.400 0.066 0.000 1.186 165 E CB 0.424 30.112 29.700 -0.020 0.000 1.141 165 E HN 0.268 nan 8.360 nan 0.000 0.454 166 D N -0.089 120.427 120.400 0.193 0.000 2.610 166 D HA 0.142 4.782 4.640 -0.000 0.000 0.271 166 D C -0.327 176.112 176.300 0.230 0.000 1.174 166 D CA -0.438 53.678 54.000 0.193 0.000 0.949 166 D CB 1.432 42.321 40.800 0.148 0.000 1.430 166 D HN -0.087 nan 8.370 nan 0.000 0.467 167 E N -0.074 120.198 120.200 0.121 0.000 2.296 167 E HA 0.449 4.799 4.350 -0.000 0.000 0.196 167 E C 0.347 176.840 176.600 -0.178 0.000 1.143 167 E CA -0.401 56.067 56.400 0.113 0.000 1.145 167 E CB 0.366 30.101 29.700 0.059 0.000 1.215 167 E HN 0.459 nan 8.360 nan 0.000 0.447 171 V N 2.357 122.159 119.914 -0.187 0.000 2.357 171 V HA 0.566 4.686 4.120 -0.000 0.000 0.284 171 V C -0.171 175.818 176.094 -0.174 0.000 1.018 171 V CA -0.597 61.600 62.300 -0.172 0.000 0.841 171 V CB 1.586 33.313 31.823 -0.160 0.000 0.991 171 V HN 0.437 nan 8.190 nan 0.000 0.437 172 L N 4.125 125.231 121.223 -0.194 0.000 2.409 172 L HA 0.625 4.965 4.340 -0.000 0.000 0.272 172 L C -0.759 175.949 176.870 -0.270 0.000 0.980 172 L CA -0.402 54.288 54.840 -0.250 0.000 0.826 172 L CB 1.946 43.841 42.059 -0.274 0.000 1.268 172 L HN 0.555 nan 8.230 nan 0.000 0.407 173 D N 4.751 124.980 120.400 -0.284 0.000 2.295 173 D HA 0.168 4.807 4.640 -0.000 0.000 0.248 173 D C 1.107 177.171 176.300 -0.393 0.000 1.154 173 D CA -0.239 53.612 54.000 -0.248 0.000 0.857 173 D CB 1.398 42.093 40.800 -0.175 0.000 1.117 173 D HN 0.636 nan 8.370 nan 0.000 0.468 174 I N 1.260 121.648 120.570 -0.304 0.000 3.251 174 I HA -0.003 4.167 4.170 -0.000 0.000 0.277 174 I C 1.200 177.212 176.117 -0.175 0.000 1.268 174 I CA -0.025 61.089 61.300 -0.310 0.000 1.449 174 I CB -0.066 37.818 38.000 -0.193 0.000 1.083 174 I HN 0.063 nan 8.210 nan 0.000 0.464 175 N N 1.956 120.566 118.700 -0.151 0.000 2.106 175 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 175 N C 1.983 177.474 175.510 -0.032 0.000 1.029 175 N CA 2.135 55.151 53.050 -0.056 0.000 0.848 175 N CB -0.048 38.425 38.487 -0.024 0.000 1.007 175 N HN 0.646 nan 8.380 nan 0.000 0.423 176 S N -2.545 113.084 115.700 -0.118 0.000 2.549 176 S HA 0.333 4.803 4.470 -0.000 0.000 0.225 176 S C 1.344 175.848 174.600 -0.161 0.000 1.039 176 S CA 0.513 58.659 58.200 -0.089 0.000 0.942 176 S CB 0.887 64.035 63.200 -0.087 0.000 0.881 176 S HN 0.351 nan 8.310 nan 0.000 0.503 177 G N 1.605 110.101 108.800 -0.507 0.000 2.162 177 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 177 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 177 G C -0.104 174.554 174.900 -0.403 0.000 0.976 177 G CA 0.380 45.003 45.100 -0.794 0.000 0.655 177 G HN 0.810 nan 8.290 nan 0.000 0.533 178 Q N 0.653 120.284 119.800 -0.282 0.000 2.274 178 Q HA 0.463 4.803 4.340 -0.000 0.000 0.280 178 Q C 0.048 175.924 176.000 -0.207 0.000 1.047 178 Q CA 0.940 56.631 55.803 -0.188 0.000 0.907 178 Q CB 0.400 29.055 28.738 -0.138 0.000 1.171 178 Q HN 0.282 nan 8.270 nan 0.000 0.381 179 T N 2.885 117.339 114.554 -0.166 0.000 2.907 179 T HA 0.647 4.997 4.350 -0.000 0.000 0.292 179 T C -1.827 172.796 174.700 -0.129 0.000 1.043 179 T CA -0.614 61.389 62.100 -0.161 0.000 1.003 179 T CB 1.693 70.466 68.868 -0.158 0.000 1.084 179 T HN 0.455 nan 8.240 nan 0.000 0.483 180 V N 3.637 123.470 119.914 -0.135 0.000 2.932 180 V HA 0.789 4.909 4.120 -0.000 0.000 0.307 180 V C -1.304 174.700 176.094 -0.151 0.000 1.147 180 V CA -0.978 61.249 62.300 -0.123 0.000 0.951 180 V CB 2.250 34.010 31.823 -0.105 0.000 1.031 180 V HN 0.945 nan 8.190 nan 0.000 0.426 181 R N 4.789 125.203 120.500 -0.144 0.000 2.265 181 R HA 0.709 5.049 4.340 -0.000 0.000 0.319 181 R C -1.692 174.487 176.300 -0.200 0.000 1.006 181 R CA -0.280 55.714 56.100 -0.177 0.000 0.880 181 R CB 1.114 31.327 30.300 -0.145 0.000 1.077 181 R HN 0.600 nan 8.270 nan 0.000 0.454 182 L N 2.945 123.979 121.223 -0.315 0.000 2.287 182 L HA 0.531 4.871 4.340 -0.000 0.000 0.287 182 L C -0.513 176.132 176.870 -0.375 0.000 1.022 182 L CA 0.232 54.819 54.840 -0.420 0.000 0.814 182 L CB 1.897 43.415 42.059 -0.902 0.000 1.217 182 L HN 0.668 nan 8.230 nan 0.000 0.420 183 S N 4.189 119.857 115.700 -0.054 0.000 2.542 183 S HA 0.759 5.229 4.470 -0.000 0.000 0.293 183 S C -2.560 172.098 174.600 0.097 0.000 1.089 183 S CA -0.993 57.178 58.200 -0.048 0.000 0.961 183 S CB 2.358 65.500 63.200 -0.097 0.000 1.062 183 S HN 0.377 nan 8.310 nan 0.000 0.483 184 P HA 0.439 nan 4.420 nan 0.000 0.279 184 P C -2.894 174.161 177.300 -0.409 0.000 1.276 184 P CA -1.822 60.963 63.100 -0.524 0.000 0.801 184 P CB -0.882 30.358 31.700 -0.768 0.000 1.127 185 P HA -0.043 nan 4.420 nan 0.000 0.267 185 P C 1.079 178.353 177.300 -0.044 0.000 1.201 185 P CA 0.389 63.358 63.100 -0.218 0.000 0.775 185 P CB 0.181 31.798 31.700 -0.138 0.000 0.854 186 E N 3.054 123.225 120.200 -0.049 0.000 2.136 186 E HA -0.327 4.023 4.350 -0.000 0.000 0.202 186 E C 2.097 178.688 176.600 -0.015 0.000 1.019 186 E CA 2.911 59.298 56.400 -0.022 0.000 0.819 186 E CB -0.690 28.991 29.700 -0.032 0.000 0.739 186 E HN 0.358 nan 8.360 nan 0.000 0.458 187 K N -0.444 119.917 120.400 -0.065 0.000 2.152 187 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 187 K C 2.043 178.542 176.600 -0.169 0.000 1.048 187 K CA 1.833 58.030 56.287 -0.150 0.000 0.933 187 K CB -1.014 31.331 32.500 -0.259 0.000 0.721 187 K HN 0.382 nan 8.250 nan 0.000 0.447 188 Y N 0.986 121.300 120.300 0.024 0.000 2.230 188 Y HA -0.005 4.545 4.550 -0.000 0.000 0.294 188 Y C 2.550 178.513 175.900 0.105 0.000 1.120 188 Y CA 1.569 59.716 58.100 0.079 0.000 1.129 188 Y CB 0.141 38.675 38.460 0.123 0.000 1.040 188 Y HN 0.368 nan 8.280 nan 0.000 0.519 189 K N 0.308 120.873 120.400 0.275 0.000 2.147 189 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 189 K C 1.550 178.289 176.600 0.231 0.000 1.049 189 K CA 1.346 57.822 56.287 0.314 0.000 0.936 189 K CB -0.135 32.451 32.500 0.143 0.000 0.722 189 K HN 0.009 nan 8.250 nan 0.000 0.446 190 K N 1.325 121.798 120.400 0.122 0.000 2.362 190 K HA -0.049 4.271 4.320 -0.000 0.000 0.200 190 K C 1.524 178.159 176.600 0.059 0.000 1.046 190 K CA 1.092 57.422 56.287 0.072 0.000 0.952 190 K CB 0.060 32.578 32.500 0.028 0.000 0.753 190 K HN 0.355 nan 8.250 nan 0.000 0.466 191 K N 0.479 120.915 120.400 0.061 0.000 2.418 191 K HA 0.082 4.402 4.320 -0.000 0.000 0.195 191 K C 0.555 177.138 176.600 -0.029 0.000 1.035 191 K CA 0.015 56.310 56.287 0.013 0.000 1.003 191 K CB -0.094 32.413 32.500 0.012 0.000 0.793 191 K HN 0.007 nan 8.250 nan 0.000 0.494 192 L N -1.228 120.005 121.223 0.017 0.000 7.692 192 L HA -0.302 4.038 4.340 -0.000 0.000 0.063 192 L C 0.797 177.503 176.870 -0.273 0.000 1.303 192 L CA 0.915 55.773 54.840 0.030 0.000 1.475 192 L CB -1.843 40.247 42.059 0.051 0.000 2.877 192 L HN 0.423 nan 8.230 nan 0.000 1.176 193 G N -0.438 108.277 108.800 -0.141 0.000 2.298 193 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 193 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 193 G C -0.449 174.258 174.900 -0.322 0.000 1.075 193 G CA 0.366 45.328 45.100 -0.230 0.000 0.960 193 G HN 0.459 nan 8.290 nan 0.000 0.502 194 F N -0.950 119.025 119.950 0.041 0.000 2.427 194 F HA 0.506 5.032 4.527 -0.000 0.000 0.352 194 F C 1.463 177.296 175.800 0.057 0.000 1.100 194 F CA -0.189 57.853 58.000 0.070 0.000 1.191 194 F CB 1.455 40.505 39.000 0.083 0.000 1.128 194 F HN -0.023 nan 8.300 nan 0.000 0.533 195 V N -0.005 120.023 119.914 0.190 0.000 3.097 195 V HA 0.231 4.351 4.120 -0.000 0.000 0.223 195 V C 0.205 176.378 176.094 0.131 0.000 1.199 195 V CA 0.121 62.485 62.300 0.107 0.000 1.260 195 V CB 0.019 31.852 31.823 0.017 0.000 1.155 195 V HN 0.523 nan 8.190 nan 0.000 0.509 196 E N 0.732 121.020 120.200 0.147 0.000 2.410 196 E HA 0.631 4.980 4.350 -0.000 0.000 0.269 196 E C -1.008 175.699 176.600 0.177 0.000 0.937 196 E CA -0.117 56.375 56.400 0.153 0.000 0.793 196 E CB 2.414 32.203 29.700 0.149 0.000 1.314 196 E HN 0.552 nan 8.360 nan 0.000 0.447 197 T N -2.197 112.458 114.554 0.169 0.000 2.901 197 T HA 0.834 5.184 4.350 -0.000 0.000 0.293 197 T C 0.049 174.852 174.700 0.171 0.000 1.084 197 T CA -0.863 61.348 62.100 0.184 0.000 1.008 197 T CB 0.918 69.875 68.868 0.149 0.000 1.170 197 T HN 0.467 nan 8.240 nan 0.000 0.509 198 I N -1.426 119.251 120.570 0.179 0.000 2.730 198 I HA 0.760 4.930 4.170 -0.000 0.000 0.298 198 I C -0.459 175.725 176.117 0.111 0.000 1.089 198 I CA -1.071 60.296 61.300 0.112 0.000 1.041 198 I CB 2.355 40.372 38.000 0.029 0.000 1.235 198 I HN 0.620 nan 8.210 nan 0.000 0.423 199 S N 4.733 120.482 115.700 0.081 0.000 2.451 199 S HA 0.699 5.168 4.470 -0.000 0.000 0.301 199 S C -0.482 174.115 174.600 -0.005 0.000 1.116 199 S CA -0.575 57.668 58.200 0.073 0.000 1.093 199 S CB 0.656 63.910 63.200 0.090 0.000 1.017 199 S HN 0.554 nan 8.310 nan 0.000 0.482 200 I N 7.426 127.972 120.570 -0.039 0.000 2.697 200 I HA 0.300 4.470 4.170 -0.000 0.000 0.279 200 I C -1.706 174.390 176.117 -0.036 0.000 1.171 200 I CA -1.845 59.363 61.300 -0.154 0.000 1.135 200 I CB 1.671 39.416 38.000 -0.426 0.000 1.445 200 I HN 0.472 nan 8.210 nan 0.000 0.541 201 P HA -0.180 nan 4.420 nan 0.000 0.221 201 P C 1.170 178.450 177.300 -0.034 0.000 1.150 201 P CA 1.271 64.375 63.100 0.006 0.000 0.800 201 P CB 0.144 31.856 31.700 0.021 0.000 0.787 202 E N -0.393 119.750 120.200 -0.095 0.000 2.267 202 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 202 E C 0.915 177.270 176.600 -0.408 0.000 0.998 202 E CA 1.070 57.329 56.400 -0.235 0.000 0.830 202 E CB -0.816 28.721 29.700 -0.271 0.000 0.751 202 E HN 0.432 nan 8.360 nan 0.000 0.491 203 H N 0.073 119.145 119.070 0.004 0.000 2.674 203 H HA 0.144 4.700 4.556 -0.000 0.000 0.274 203 H C -0.036 175.308 175.328 0.027 0.000 1.121 203 H CA 0.192 56.250 56.048 0.016 0.000 1.132 203 H CB 0.457 30.226 29.762 0.012 0.000 1.606 203 H HN 0.166 nan 8.280 nan 0.000 0.558 204 N N 1.970 120.723 118.700 0.089 0.000 2.740 204 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 204 N C -1.064 174.507 175.510 0.102 0.000 1.062 204 N CA 0.697 53.793 53.050 0.077 0.000 0.704 204 N CB -0.938 37.585 38.487 0.060 0.000 0.968 204 N HN 0.564 nan 8.380 nan 0.000 0.547 205 E N -0.444 119.839 120.200 0.139 0.000 2.317 205 E HA 0.594 4.944 4.350 -0.000 0.000 0.270 205 E C -1.157 175.600 176.600 0.262 0.000 0.885 205 E CA -1.080 55.443 56.400 0.204 0.000 0.760 205 E CB 1.683 31.590 29.700 0.346 0.000 1.227 205 E HN 0.142 nan 8.360 nan 0.000 0.434 206 L N 2.621 124.014 121.223 0.284 0.000 2.372 206 L HA 0.503 4.843 4.340 -0.000 0.000 0.274 206 L C -2.062 175.036 176.870 0.380 0.000 0.988 206 L CA -0.369 54.654 54.840 0.305 0.000 0.833 206 L CB 0.652 42.822 42.059 0.185 0.000 1.236 206 L HN 0.483 nan 8.230 nan 0.000 0.410 207 W N 4.727 126.087 121.300 0.101 0.000 2.520 207 W HA 0.739 5.398 4.660 -0.000 0.000 0.323 207 W C -0.589 176.025 176.519 0.159 0.000 1.062 207 W CA -0.703 56.714 57.345 0.120 0.000 1.215 207 W CB 1.876 31.363 29.460 0.045 0.000 1.340 207 W HN 0.354 nan 8.180 nan 0.000 0.516 208 V N 4.213 124.362 119.914 0.392 0.000 2.623 208 V HA 0.557 4.677 4.120 -0.000 0.000 0.304 208 V C -0.223 176.067 176.094 0.327 0.000 1.054 208 V CA -0.760 61.754 62.300 0.356 0.000 0.882 208 V CB 1.513 33.556 31.823 0.367 0.000 1.002 208 V HN 0.551 nan 8.190 nan 0.000 0.424 209 S N 5.808 121.661 115.700 0.255 0.000 2.584 209 S HA 0.641 5.111 4.470 -0.000 0.000 0.273 209 S C -0.369 174.315 174.600 0.141 0.000 1.311 209 S CA -0.337 57.958 58.200 0.158 0.000 1.034 209 S CB 1.641 64.918 63.200 0.130 0.000 0.939 209 S HN 0.969 nan 8.310 nan 0.000 0.513 213 A N 0.465 123.316 122.820 0.053 0.000 2.628 213 A HA 0.287 4.607 4.320 -0.000 0.000 0.267 213 A C 0.081 177.754 177.584 0.149 0.000 1.159 213 A CA 0.143 52.266 52.037 0.142 0.000 0.972 213 A CB -0.188 18.976 19.000 0.273 0.000 1.211 213 A HN 0.362 nan 8.150 nan 0.000 0.576 214 N N -0.379 118.399 118.700 0.129 0.000 2.699 214 N HA -0.133 4.607 4.740 -0.000 0.000 0.256 214 N C -0.045 175.506 175.510 0.067 0.000 0.993 214 N CA 0.463 53.587 53.050 0.124 0.000 0.759 214 N CB -0.906 37.666 38.487 0.140 0.000 0.906 214 N HN 0.901 nan 8.380 nan 0.000 0.541 215 A N -0.569 122.245 122.820 -0.011 0.000 2.527 215 A HA 0.869 5.189 4.320 -0.000 0.000 0.293 215 A C -0.711 176.719 177.584 -0.256 0.000 1.117 215 A CA -0.583 51.358 52.037 -0.159 0.000 0.723 215 A CB 1.895 20.722 19.000 -0.288 0.000 1.313 215 A HN 0.094 nan 8.150 nan 0.000 0.411 216 V N 2.320 122.026 119.914 -0.348 0.000 2.623 216 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 216 V C -1.048 174.770 176.094 -0.459 0.000 1.054 216 V CA -0.698 61.450 62.300 -0.253 0.000 0.882 216 V CB 1.652 33.511 31.823 0.060 0.000 1.002 216 V HN 0.931 nan 8.190 nan 0.000 0.424 217 H N 2.725 121.758 119.070 -0.061 0.000 2.479 217 H HA 0.716 5.272 4.556 -0.000 0.000 0.335 217 H C -0.829 174.273 175.328 -0.378 0.000 1.142 217 H CA -0.548 55.380 56.048 -0.200 0.000 1.234 217 H CB 2.475 32.271 29.762 0.056 0.000 1.503 217 H HN 0.394 nan 8.280 nan 0.000 0.510 218 V N 3.837 123.374 119.914 -0.628 0.000 2.487 218 V HA 0.296 4.416 4.120 -0.000 0.000 0.298 218 V C -0.536 175.109 176.094 -0.748 0.000 1.028 218 V CA -0.628 61.196 62.300 -0.792 0.000 0.860 218 V CB 1.005 32.162 31.823 -1.110 0.000 0.991 218 V HN 0.492 nan 8.190 nan 0.000 0.427 219 F N 1.386 121.184 119.950 -0.254 0.000 2.538 219 F HA 0.437 4.964 4.527 -0.000 0.000 0.325 219 F C 0.496 176.234 175.800 -0.104 0.000 1.066 219 F CA -0.725 57.186 58.000 -0.148 0.000 0.946 219 F CB 1.373 40.339 39.000 -0.056 0.000 1.199 219 F HN 0.433 nan 8.300 nan 0.000 0.473 220 D N 1.964 122.417 120.400 0.089 0.000 2.390 220 D HA 0.014 4.654 4.640 -0.000 0.000 0.249 220 D C 0.715 177.074 176.300 0.098 0.000 1.144 220 D CA 0.083 54.120 54.000 0.063 0.000 0.880 220 D CB 1.348 42.167 40.800 0.032 0.000 1.182 220 D HN 0.531 nan 8.370 nan 0.000 0.451 221 L N 5.022 126.295 121.223 0.083 0.000 2.240 221 L HA -0.024 4.315 4.340 -0.000 0.000 0.211 221 L C 2.018 178.917 176.870 0.048 0.000 1.106 221 L CA 1.421 56.305 54.840 0.074 0.000 0.793 221 L CB -0.029 42.076 42.059 0.077 0.000 0.927 221 L HN 0.356 nan 8.230 nan 0.000 0.446 222 K N -1.436 118.989 120.400 0.042 0.000 2.141 222 K HA 0.026 4.345 4.320 -0.000 0.000 0.202 222 K C 1.868 178.483 176.600 0.025 0.000 1.045 222 K CA 1.381 57.686 56.287 0.029 0.000 0.971 222 K CB -0.066 32.450 32.500 0.026 0.000 0.795 222 K HN 0.449 nan 8.250 nan 0.000 0.459 223 T N -0.973 113.600 114.554 0.032 0.000 3.067 223 T HA 0.111 4.460 4.350 -0.000 0.000 0.257 223 T C 1.095 175.820 174.700 0.041 0.000 1.105 223 T CA 0.139 62.257 62.100 0.030 0.000 1.104 223 T CB -0.221 68.665 68.868 0.029 0.000 0.925 223 T HN 0.261 nan 8.240 nan 0.000 0.498 224 L N -0.958 120.300 121.223 0.060 0.000 4.696 224 L HA -0.180 4.160 4.340 -0.000 0.000 0.425 224 L C 0.817 177.797 176.870 0.182 0.000 1.115 224 L CA 0.076 54.964 54.840 0.080 0.000 0.996 224 L CB -2.755 39.306 42.059 0.002 0.000 2.077 224 L HN 0.569 nan 8.230 nan 0.000 0.792 225 A N -0.377 122.539 122.820 0.160 0.000 2.407 225 A HA 0.365 4.685 4.320 -0.000 0.000 0.248 225 A C -0.126 177.587 177.584 0.215 0.000 1.082 225 A CA -0.085 52.058 52.037 0.176 0.000 0.785 225 A CB 0.163 19.210 19.000 0.078 0.000 1.020 225 A HN 0.237 nan 8.150 nan 0.000 0.489 226 Y N 1.295 121.611 120.300 0.027 0.000 2.610 226 Y HA 0.191 4.741 4.550 -0.000 0.000 0.332 226 Y C 1.038 176.743 175.900 -0.326 0.000 1.201 226 Y CA 1.169 59.007 58.100 -0.436 0.000 1.465 226 Y CB 0.668 38.911 38.460 -0.361 0.000 1.283 226 Y HN 0.832 nan 8.280 nan 0.000 0.563 227 K N 3.760 123.455 120.400 -1.175 0.000 2.412 227 K HA 0.610 4.930 4.320 -0.000 0.000 0.201 227 K C -0.793 175.251 176.600 -0.926 0.000 1.275 227 K CA 0.495 56.320 56.287 -0.771 0.000 0.910 227 K CB 0.610 32.810 32.500 -0.499 0.000 1.346 227 K HN 0.740 nan 8.250 nan 0.000 0.490 228 A N -0.175 121.911 122.820 -1.224 0.000 2.566 228 A HA 0.543 4.863 4.320 -0.000 0.000 0.290 228 A C -1.496 175.724 177.584 -0.606 0.000 1.071 228 A CA -0.659 50.926 52.037 -0.754 0.000 0.658 228 A CB 1.690 20.406 19.000 -0.474 0.000 1.285 228 A HN 0.010 nan 8.150 nan 0.000 0.427 229 T N 0.854 115.247 114.554 -0.269 0.000 2.879 229 T HA 0.545 4.894 4.350 -0.000 0.000 0.290 229 T C -0.975 173.606 174.700 -0.198 0.000 0.993 229 T CA -0.343 61.625 62.100 -0.220 0.000 0.975 229 T CB 1.386 70.162 68.868 -0.153 0.000 0.981 229 T HN 0.826 nan 8.240 nan 0.000 0.439 230 V N 3.886 123.660 119.914 -0.234 0.000 2.364 230 V HA 0.282 4.401 4.120 -0.000 0.000 0.272 230 V C 0.020 176.069 176.094 -0.074 0.000 1.036 230 V CA -0.822 61.413 62.300 -0.108 0.000 0.880 230 V CB 0.916 32.714 31.823 -0.043 0.000 0.991 230 V HN 0.807 nan 8.190 nan 0.000 0.460 231 D N 5.615 126.015 120.400 -0.001 0.000 2.316 231 D HA 0.389 5.028 4.640 -0.000 0.000 0.245 231 D C -0.063 176.266 176.300 0.047 0.000 1.171 231 D CA 0.015 54.045 54.000 0.049 0.000 0.856 231 D CB 1.871 42.732 40.800 0.102 0.000 1.090 231 D HN 0.352 nan 8.370 nan 0.000 0.476 232 L N 1.134 122.388 121.223 0.052 0.000 2.399 232 L HA 0.240 4.579 4.340 -0.000 0.000 0.265 232 L C 1.937 178.845 176.870 0.062 0.000 1.089 232 L CA -0.469 54.406 54.840 0.058 0.000 0.802 232 L CB 1.139 43.238 42.059 0.067 0.000 1.180 232 L HN 0.396 nan 8.230 nan 0.000 0.454 233 T N -2.917 111.671 114.554 0.056 0.000 3.086 233 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 233 T C 0.723 175.453 174.700 0.051 0.000 1.074 233 T CA 0.079 62.209 62.100 0.050 0.000 0.988 233 T CB 0.131 69.024 68.868 0.041 0.000 0.988 233 T HN 0.638 nan 8.240 nan 0.000 0.530 234 G N 0.516 109.353 108.800 0.062 0.000 2.543 234 G HA2 0.610 4.569 3.960 -0.000 0.000 0.290 234 G HA3 0.610 4.569 3.960 -0.000 0.000 0.290 234 G C -0.800 174.153 174.900 0.089 0.000 1.310 234 G CA -0.462 44.679 45.100 0.068 0.000 1.025 234 G HN 0.691 nan 8.290 nan 0.000 0.502 235 K N -1.749 118.712 120.400 0.103 0.000 2.397 235 K HA 0.545 4.865 4.320 -0.000 0.000 0.253 235 K C -0.644 176.131 176.600 0.291 0.000 0.932 235 K CA -0.811 55.558 56.287 0.136 0.000 0.795 235 K CB 0.727 33.230 32.500 0.005 0.000 1.159 235 K HN 1.005 nan 8.250 nan 0.000 0.424 236 W N 1.040 122.391 121.300 0.084 0.000 5.043 236 W HA -0.179 4.481 4.660 -0.000 0.000 0.411 236 W C -0.176 176.405 176.519 0.103 0.000 1.609 236 W CA 0.149 57.546 57.345 0.087 0.000 0.894 236 W CB -2.638 26.898 29.460 0.128 0.000 2.818 236 W HN 0.659 nan 8.180 nan 0.000 1.308 237 S N 0.756 116.598 115.700 0.237 0.000 2.537 237 S HA 0.307 4.777 4.470 -0.000 0.000 0.286 237 S C 1.203 175.870 174.600 0.111 0.000 1.299 237 S CA 0.244 58.541 58.200 0.161 0.000 1.067 237 S CB 1.994 65.262 63.200 0.112 0.000 0.864 237 S HN 0.323 nan 8.310 nan 0.000 0.494 238 K N 1.161 121.641 120.400 0.134 0.000 2.804 238 K HA 0.356 4.676 4.320 -0.000 0.000 0.248 238 K C 0.036 176.709 176.600 0.122 0.000 1.516 238 K CA -0.581 55.766 56.287 0.099 0.000 0.881 238 K CB 0.037 32.595 32.500 0.097 0.000 1.964 238 K HN 0.355 nan 8.250 nan 0.000 0.358 239 I N 4.052 124.706 120.570 0.139 0.000 2.618 239 I HA 0.071 4.241 4.170 -0.000 0.000 0.284 239 I C 0.059 176.253 176.117 0.128 0.000 1.146 239 I CA 0.345 61.725 61.300 0.133 0.000 1.425 239 I CB 0.019 38.091 38.000 0.119 0.000 1.383 239 I HN 0.278 nan 8.210 nan 0.000 0.562 240 L N 7.087 128.389 121.223 0.131 0.000 2.325 240 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 240 L C -0.475 176.460 176.870 0.108 0.000 1.023 240 L CA -0.746 54.167 54.840 0.122 0.000 0.811 240 L CB 2.063 44.203 42.059 0.136 0.000 1.249 240 L HN 0.405 nan 8.230 nan 0.000 0.431 241 L N 2.350 123.640 121.223 0.112 0.000 2.431 241 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 241 L C -1.513 175.430 176.870 0.122 0.000 0.978 241 L CA -0.347 54.573 54.840 0.134 0.000 0.822 241 L CB 2.074 44.234 42.059 0.167 0.000 1.310 241 L HN 0.403 nan 8.230 nan 0.000 0.409 242 Y N 3.348 123.620 120.300 -0.047 0.000 2.360 242 Y HA 0.514 5.064 4.550 -0.000 0.000 0.337 242 Y C -0.972 174.907 175.900 -0.035 0.000 1.039 242 Y CA -0.798 57.223 58.100 -0.132 0.000 1.109 242 Y CB 1.383 39.743 38.460 -0.167 0.000 1.201 242 Y HN 0.662 nan 8.280 nan 0.000 0.458 243 D N 8.311 128.325 120.400 -0.644 0.000 2.427 243 D HA 0.303 4.943 4.640 -0.000 0.000 0.226 243 D C -2.094 173.616 176.300 -0.984 0.000 1.076 243 D CA -2.599 51.075 54.000 -0.544 0.000 0.849 243 D CB 1.920 42.619 40.800 -0.169 0.000 1.052 243 D HN 0.357 nan 8.370 nan 0.000 0.515 244 P HA -0.074 nan 4.420 nan 0.000 0.225 244 P C 1.596 178.777 177.300 -0.198 0.000 1.156 244 P CA 0.186 62.977 63.100 -0.514 0.000 0.787 244 P CB 0.779 32.407 31.700 -0.119 0.000 0.802 245 I N 0.596 121.064 120.570 -0.170 0.000 2.193 245 I HA -0.096 4.074 4.170 -0.000 0.000 0.240 245 I C 2.434 178.509 176.117 -0.070 0.000 1.084 245 I CA 1.399 62.651 61.300 -0.079 0.000 1.365 245 I CB -1.108 36.858 38.000 -0.057 0.000 1.064 245 I HN -0.006 nan 8.210 nan 0.000 0.410 246 R N 0.322 120.761 120.500 -0.102 0.000 2.276 246 R HA -0.042 4.298 4.340 -0.000 0.000 0.196 246 R C 0.039 176.279 176.300 -0.100 0.000 0.961 246 R CA 0.221 56.275 56.100 -0.077 0.000 1.024 246 R CB -0.048 30.221 30.300 -0.051 0.000 0.940 246 R HN 0.186 nan 8.270 nan 0.000 0.480 247 D N 0.777 121.081 120.400 -0.159 0.000 2.699 247 D HA -0.158 4.482 4.640 -0.000 0.000 0.239 247 D C -1.253 174.992 176.300 -0.092 0.000 1.136 247 D CA 0.784 54.738 54.000 -0.077 0.000 0.668 247 D CB -0.942 39.870 40.800 0.020 0.000 1.060 247 D HN 0.168 nan 8.370 nan 0.000 0.429 248 L N -0.859 120.213 121.223 -0.252 0.000 2.341 248 L HA 0.735 5.075 4.340 -0.000 0.000 0.267 248 L C 0.172 176.764 176.870 -0.464 0.000 1.009 248 L CA -1.321 53.309 54.840 -0.350 0.000 0.819 248 L CB 2.218 43.988 42.059 -0.482 0.000 1.323 248 L HN -0.215 nan 8.230 nan 0.000 0.425 249 V N 1.225 120.841 119.914 -0.497 0.000 2.448 249 V HA 0.398 4.517 4.120 -0.000 0.000 0.295 249 V C -0.998 174.798 176.094 -0.498 0.000 1.025 249 V CA -0.566 61.455 62.300 -0.465 0.000 0.859 249 V CB 1.527 32.998 31.823 -0.586 0.000 0.988 249 V HN 0.377 nan 8.190 nan 0.000 0.431 250 Y N 2.764 123.031 120.300 -0.055 0.000 2.334 250 Y HA 0.593 5.143 4.550 -0.000 0.000 0.328 250 Y C 0.325 176.222 175.900 -0.005 0.000 1.130 250 Y CA -0.619 57.457 58.100 -0.041 0.000 1.163 250 Y CB 1.605 40.022 38.460 -0.072 0.000 1.207 250 Y HN 0.626 nan 8.280 nan 0.000 0.471 251 C N 2.549 121.947 119.300 0.164 0.000 2.397 251 C HA 0.593 5.053 4.460 -0.000 0.000 0.325 251 C C -0.318 174.742 174.990 0.116 0.000 1.201 251 C CA -0.587 58.510 59.018 0.132 0.000 1.377 251 C CB -0.430 27.384 27.740 0.124 0.000 2.038 251 C HN 0.872 nan 8.230 nan 0.000 0.457 252 S N 5.425 121.195 115.700 0.116 0.000 2.510 252 S HA 0.245 4.715 4.470 -0.000 0.000 0.279 252 S C -0.071 174.626 174.600 0.161 0.000 1.284 252 S CA 0.088 58.357 58.200 0.116 0.000 1.059 252 S CB -0.024 63.256 63.200 0.134 0.000 0.901 252 S HN 0.794 nan 8.310 nan 0.000 0.491 253 N N 3.216 122.005 118.700 0.149 0.000 2.501 253 N HA 0.077 4.817 4.740 -0.000 0.000 0.245 253 N C 0.605 176.261 175.510 0.243 0.000 0.974 253 N CA -0.478 52.691 53.050 0.199 0.000 0.941 253 N CB 0.783 39.353 38.487 0.138 0.000 1.122 253 N HN 0.769 nan 8.380 nan 0.000 0.507 254 W N 4.226 125.614 121.300 0.146 0.000 2.333 254 W HA -0.161 4.499 4.660 -0.000 0.000 0.316 254 W C 0.837 177.410 176.519 0.091 0.000 1.215 254 W CA 1.041 58.476 57.345 0.149 0.000 1.278 254 W CB 0.181 29.798 29.460 0.261 0.000 1.154 254 W HN 0.397 nan 8.180 nan 0.000 0.486 255 I N 1.029 121.777 120.570 0.297 0.000 2.333 255 I HA -0.212 3.958 4.170 -0.000 0.000 0.246 255 I C 2.512 178.607 176.117 -0.037 0.000 1.106 255 I CA 1.811 63.118 61.300 0.011 0.000 1.411 255 I CB -1.541 36.300 38.000 -0.266 0.000 1.082 255 I HN -0.018 nan 8.210 nan 0.000 0.420 256 S N -0.048 115.657 115.700 0.009 0.000 2.561 256 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 256 S C 0.700 175.293 174.600 -0.012 0.000 0.977 256 S CA 0.033 58.230 58.200 -0.005 0.000 0.926 256 S CB -0.302 62.908 63.200 0.018 0.000 0.769 256 S HN 0.479 nan 8.310 nan 0.000 0.533 257 E N 1.168 121.356 120.200 -0.021 0.000 2.513 257 E HA -0.183 4.167 4.350 -0.000 0.000 0.257 257 E C -0.767 175.817 176.600 -0.026 0.000 1.098 257 E CA 0.856 57.227 56.400 -0.049 0.000 0.752 257 E CB -1.733 27.927 29.700 -0.067 0.000 1.324 257 E HN 0.951 nan 8.360 nan 0.000 0.403 258 D N -1.188 119.208 120.400 -0.005 0.000 2.664 258 D HA 0.654 5.294 4.640 -0.000 0.000 0.292 258 D C -0.438 175.857 176.300 -0.008 0.000 1.214 258 D CA -0.777 53.215 54.000 -0.014 0.000 0.932 258 D CB 0.788 41.587 40.800 -0.001 0.000 1.420 258 D HN 0.021 nan 8.370 nan 0.000 0.471 259 I N 0.347 120.894 120.570 -0.039 0.000 2.436 259 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 259 I C -0.481 175.650 176.117 0.024 0.000 1.010 259 I CA -0.680 60.607 61.300 -0.021 0.000 1.098 259 I CB 2.051 39.978 38.000 -0.122 0.000 1.266 259 I HN 0.199 nan 8.210 nan 0.000 0.434 260 S N 4.726 120.467 115.700 0.070 0.000 2.537 260 S HA 0.456 4.926 4.470 -0.000 0.000 0.275 260 S C -0.195 174.468 174.600 0.104 0.000 1.272 260 S CA -0.619 57.627 58.200 0.077 0.000 1.050 260 S CB 1.415 64.661 63.200 0.076 0.000 0.961 260 S HN 0.302 nan 8.310 nan 0.000 0.496 261 V N 4.995 124.959 119.914 0.084 0.000 2.370 261 V HA 0.450 4.570 4.120 -0.000 0.000 0.283 261 V C -0.279 175.802 176.094 -0.021 0.000 1.023 261 V CA -0.477 61.842 62.300 0.032 0.000 0.857 261 V CB 0.689 32.569 31.823 0.096 0.000 0.985 261 V HN 0.723 nan 8.190 nan 0.000 0.443 262 I N 3.491 124.009 120.570 -0.085 0.000 2.406 262 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 262 I C -0.084 176.001 176.117 -0.054 0.000 0.999 262 I CA -0.541 60.752 61.300 -0.011 0.000 1.124 262 I CB 1.788 39.847 38.000 0.097 0.000 1.289 262 I HN 0.489 nan 8.210 nan 0.000 0.441 263 D N 5.929 126.328 120.400 -0.001 0.000 2.358 263 D HA 0.010 4.650 4.640 -0.000 0.000 0.258 263 D C 1.140 177.479 176.300 0.064 0.000 1.223 263 D CA 0.180 54.179 54.000 -0.002 0.000 0.886 263 D CB 1.064 41.869 40.800 0.007 0.000 1.120 263 D HN 0.435 nan 8.370 nan 0.000 0.482 264 R N 3.721 124.233 120.500 0.020 0.000 2.081 264 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 264 R C 2.068 178.454 176.300 0.143 0.000 1.131 264 R CA 1.957 58.110 56.100 0.089 0.000 0.960 264 R CB -0.349 29.925 30.300 -0.043 0.000 0.856 264 R HN 0.536 nan 8.270 nan 0.000 0.436 265 K N 0.037 120.446 120.400 0.015 0.000 2.026 265 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 265 K C 1.975 178.584 176.600 0.015 0.000 1.048 265 K CA 2.120 58.399 56.287 -0.014 0.000 0.929 265 K CB -1.529 30.946 32.500 -0.042 0.000 0.713 265 K HN 0.634 nan 8.250 nan 0.000 0.439 266 T N -2.760 111.809 114.554 0.026 0.000 3.081 266 T HA 0.091 4.441 4.350 -0.000 0.000 0.255 266 T C 0.456 175.164 174.700 0.013 0.000 1.113 266 T CA 0.617 62.725 62.100 0.013 0.000 1.082 266 T CB -0.042 68.833 68.868 0.011 0.000 0.939 266 T HN 0.428 nan 8.240 nan 0.000 0.506 267 K N 0.945 121.378 120.400 0.055 0.000 3.071 267 K HA -0.121 4.199 4.320 -0.000 0.000 0.265 267 K C -0.598 176.015 176.600 0.021 0.000 1.060 267 K CA 0.389 56.693 56.287 0.028 0.000 0.767 267 K CB -2.666 29.765 32.500 -0.116 0.000 1.241 267 K HN 0.559 nan 8.250 nan 0.000 0.486 268 L N 0.213 121.466 121.223 0.049 0.000 2.386 268 L HA 0.308 4.648 4.340 -0.000 0.000 0.271 268 L C 0.659 177.557 176.870 0.047 0.000 0.993 268 L CA -0.737 54.125 54.840 0.037 0.000 0.819 268 L CB 2.206 44.279 42.059 0.024 0.000 1.294 268 L HN 0.084 nan 8.230 nan 0.000 0.414 269 E N 3.046 123.273 120.200 0.045 0.000 2.351 269 E HA 0.063 4.412 4.350 -0.000 0.000 0.266 269 E C 0.617 177.237 176.600 0.034 0.000 1.031 269 E CA -0.077 56.349 56.400 0.043 0.000 0.911 269 E CB 0.838 30.567 29.700 0.047 0.000 0.986 269 E HN 0.647 nan 8.360 nan 0.000 0.446 270 I N 2.129 122.715 120.570 0.028 0.000 3.265 270 I HA 0.205 4.375 4.170 -0.000 0.000 0.282 270 I C 0.786 176.922 176.117 0.032 0.000 1.207 270 I CA -0.176 61.139 61.300 0.025 0.000 1.449 270 I CB 0.145 38.155 38.000 0.017 0.000 1.121 270 I HN 0.349 nan 8.210 nan 0.000 0.442 271 R N 1.084 121.608 120.500 0.040 0.000 2.756 271 R HA 0.613 4.953 4.340 -0.000 0.000 0.273 271 R C -1.497 174.835 176.300 0.053 0.000 1.030 271 R CA -1.069 55.060 56.100 0.047 0.000 0.887 271 R CB 1.244 31.578 30.300 0.057 0.000 1.274 271 R HN -0.006 nan 8.270 nan 0.000 0.461 272 K N 0.790 121.221 120.400 0.051 0.000 2.542 272 K HA 0.260 4.580 4.320 -0.000 0.000 0.259 272 K C -0.932 175.691 176.600 0.037 0.000 0.932 272 K CA -0.508 55.804 56.287 0.042 0.000 0.820 272 K CB 2.474 34.997 32.500 0.038 0.000 1.345 272 K HN 0.801 nan 8.250 nan 0.000 0.432 273 T N -0.227 114.329 114.554 0.004 0.000 2.748 273 T HA 0.138 4.488 4.350 -0.000 0.000 0.304 273 T C 0.259 174.984 174.700 0.043 0.000 1.041 273 T CA -0.456 61.655 62.100 0.017 0.000 1.033 273 T CB 0.442 69.235 68.868 -0.125 0.000 0.995 273 T HN 0.444 nan 8.240 nan 0.000 0.536 274 D N 0.558 121.007 120.400 0.082 0.000 2.369 274 D HA 0.138 4.778 4.640 -0.000 0.000 0.241 274 D C 0.403 176.727 176.300 0.039 0.000 1.271 274 D CA -0.214 53.821 54.000 0.058 0.000 0.942 274 D CB 0.437 41.278 40.800 0.068 0.000 1.129 274 D HN 0.521 nan 8.370 nan 0.000 0.476 275 K N 0.575 120.988 120.400 0.022 0.000 2.484 275 K HA 0.063 4.383 4.320 -0.000 0.000 0.280 275 K C 0.339 176.948 176.600 0.016 0.000 1.013 275 K CA 0.235 56.526 56.287 0.006 0.000 1.029 275 K CB 0.262 32.759 32.500 -0.006 0.000 0.902 275 K HN 0.312 nan 8.250 nan 0.000 0.481 276 I N -0.812 119.758 120.570 0.001 0.000 3.426 276 I HA 0.305 4.475 4.170 -0.000 0.000 0.329 276 I C 0.298 176.408 176.117 -0.011 0.000 1.553 276 I CA -0.517 60.792 61.300 0.014 0.000 1.019 276 I CB 0.690 38.701 38.000 0.018 0.000 1.376 276 I HN 0.762 nan 8.210 nan 0.000 0.525 277 G N 1.058 109.841 108.800 -0.028 0.000 2.728 277 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.294 277 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.294 277 G C -1.024 173.825 174.900 -0.086 0.000 1.342 277 G CA -0.430 44.640 45.100 -0.050 0.000 0.866 277 G HN 0.498 nan 8.290 nan 0.000 0.534 278 L N 2.618 123.762 121.223 -0.131 0.000 2.282 278 L HA 0.489 4.829 4.340 -0.000 0.000 0.287 278 L C -1.657 175.093 176.870 -0.200 0.000 1.075 278 L CA -1.841 52.852 54.840 -0.245 0.000 0.839 278 L CB 1.107 42.929 42.059 -0.396 0.000 1.219 278 L HN 0.502 nan 8.230 nan 0.000 0.434 279 P HA 0.372 nan 4.420 nan 0.000 0.287 279 P C -0.905 176.452 177.300 0.095 0.000 1.270 279 P CA -0.499 62.596 63.100 -0.008 0.000 0.844 279 P CB 2.687 34.388 31.700 0.002 0.000 1.068 280 R N 0.964 121.563 120.500 0.166 0.000 3.319 280 R HA 0.351 4.691 4.340 -0.000 0.000 0.126 280 R C 0.933 177.323 176.300 0.149 0.000 1.797 280 R CA 0.048 56.300 56.100 0.253 0.000 1.391 280 R CB -0.195 30.341 30.300 0.393 0.000 1.312 280 R HN 0.610 nan 8.270 nan 0.000 0.455 281 G N 1.766 110.637 108.800 0.118 0.000 2.544 281 G HA2 0.406 4.366 3.960 -0.000 0.000 0.242 281 G HA3 0.406 4.366 3.960 -0.000 0.000 0.242 281 G C -0.754 174.137 174.900 -0.015 0.000 1.247 281 G CA -0.154 44.940 45.100 -0.010 0.000 0.840 281 G HN 0.204 nan 8.290 nan 0.000 0.578 282 L N 0.414 121.609 121.223 -0.046 0.000 2.409 282 L HA 0.676 5.016 4.340 -0.000 0.000 0.262 282 L C -0.875 175.983 176.870 -0.020 0.000 0.992 282 L CA -0.951 53.870 54.840 -0.032 0.000 0.817 282 L CB 2.407 44.448 42.059 -0.030 0.000 1.350 282 L HN 0.460 nan 8.230 nan 0.000 0.411 283 L N 2.434 123.658 121.223 0.002 0.000 2.526 283 L HA 0.563 4.903 4.340 -0.000 0.000 0.263 283 L C -1.667 175.170 176.870 -0.055 0.000 0.943 283 L CA -0.263 54.603 54.840 0.043 0.000 0.859 283 L CB 2.071 44.221 42.059 0.153 0.000 1.313 283 L HN 0.471 nan 8.230 nan 0.000 0.406 284 L N 3.894 125.068 121.223 -0.081 0.000 2.292 284 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 284 L C 0.351 177.143 176.870 -0.131 0.000 1.065 284 L CA 0.372 55.097 54.840 -0.193 0.000 0.806 284 L CB 1.542 43.533 42.059 -0.113 0.000 1.175 284 L HN 0.843 nan 8.230 nan 0.000 0.431 285 S N 3.177 118.716 115.700 -0.268 0.000 2.580 285 S HA 0.264 4.734 4.470 -0.000 0.000 0.266 285 S C 1.383 175.984 174.600 0.003 0.000 1.354 285 S CA 0.181 58.358 58.200 -0.037 0.000 1.008 285 S CB 0.548 63.702 63.200 -0.077 0.000 0.898 285 S HN 0.884 nan 8.310 nan 0.000 0.555 286 K N 1.165 121.596 120.400 0.052 0.000 2.063 286 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 286 K C 1.468 178.073 176.600 0.008 0.000 1.048 286 K CA 1.955 58.260 56.287 0.031 0.000 0.928 286 K CB -1.760 30.764 32.500 0.040 0.000 0.713 286 K HN 0.984 nan 8.250 nan 0.000 0.442 287 D N -1.942 118.462 120.400 0.006 0.000 2.378 287 D HA 0.119 4.759 4.640 -0.000 0.000 0.227 287 D C 1.285 177.570 176.300 -0.024 0.000 1.012 287 D CA 0.957 54.953 54.000 -0.006 0.000 0.905 287 D CB -0.496 40.303 40.800 -0.001 0.000 0.895 287 D HN 0.758 nan 8.370 nan 0.000 0.532 288 G N -0.286 108.490 108.800 -0.041 0.000 2.189 288 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.267 288 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.267 288 G C 1.263 176.120 174.900 -0.071 0.000 0.975 288 G CA 1.063 46.129 45.100 -0.056 0.000 0.644 288 G HN 0.851 nan 8.290 nan 0.000 0.537 289 K N -0.259 120.097 120.400 -0.074 0.000 2.361 289 K HA 0.510 4.830 4.320 -0.000 0.000 0.196 289 K C 0.819 177.353 176.600 -0.109 0.000 1.039 289 K CA 1.559 57.803 56.287 -0.071 0.000 1.001 289 K CB 0.046 32.518 32.500 -0.047 0.000 0.795 289 K HN 0.672 nan 8.250 nan 0.000 0.495 290 E N -0.704 119.383 120.200 -0.189 0.000 2.293 290 E HA 0.529 4.879 4.350 -0.000 0.000 0.270 290 E C -1.728 174.549 176.600 -0.538 0.000 0.879 290 E CA -1.185 55.037 56.400 -0.296 0.000 0.756 290 E CB 2.060 31.604 29.700 -0.261 0.000 1.208 290 E HN 0.142 nan 8.360 nan 0.000 0.428 291 L N 3.056 124.030 121.223 -0.415 0.000 2.305 291 L HA 0.374 4.714 4.340 -0.000 0.000 0.284 291 L C -1.664 174.966 176.870 -0.399 0.000 1.013 291 L CA -0.378 54.183 54.840 -0.464 0.000 0.819 291 L CB 0.409 42.248 42.059 -0.368 0.000 1.227 291 L HN 0.464 nan 8.230 nan 0.000 0.417 292 Y N 5.857 126.102 120.300 -0.092 0.000 2.327 292 Y HA 0.540 5.090 4.550 -0.000 0.000 0.336 292 Y C -0.009 175.828 175.900 -0.104 0.000 1.035 292 Y CA -0.699 57.341 58.100 -0.099 0.000 1.165 292 Y CB 0.942 39.331 38.460 -0.119 0.000 1.181 292 Y HN 0.399 nan 8.280 nan 0.000 0.494 293 I N 3.360 123.962 120.570 0.054 0.000 2.382 293 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 293 I C -0.181 175.935 176.117 -0.001 0.000 1.002 293 I CA -0.902 60.397 61.300 -0.002 0.000 1.135 293 I CB 1.591 39.576 38.000 -0.026 0.000 1.288 293 I HN 0.692 nan 8.210 nan 0.000 0.448 294 A N 6.698 129.524 122.820 0.010 0.000 2.475 294 A HA 0.251 4.571 4.320 -0.000 0.000 0.293 294 A C 0.125 177.737 177.584 0.047 0.000 1.252 294 A CA -0.193 51.861 52.037 0.027 0.000 0.920 294 A CB -0.285 18.756 19.000 0.068 0.000 1.125 294 A HN 0.738 nan 8.150 nan 0.000 0.528 295 Q N 2.094 121.902 119.800 0.013 0.000 2.323 295 Q HA 0.184 4.524 4.340 -0.000 0.000 0.257 295 Q C 0.109 176.119 176.000 0.017 0.000 1.022 295 Q CA -0.260 55.545 55.803 0.004 0.000 0.919 295 Q CB 0.548 29.271 28.738 -0.025 0.000 1.220 295 Q HN 0.814 nan 8.270 nan 0.000 0.427 296 F N 1.902 121.787 119.950 -0.108 0.000 2.216 296 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 296 F C 0.852 176.581 175.800 -0.119 0.000 1.085 296 F CA 1.098 59.040 58.000 -0.096 0.000 1.326 296 F CB 0.524 39.432 39.000 -0.152 0.000 1.027 296 F HN 0.558 nan 8.300 nan 0.000 0.497 297 S N -2.286 113.402 115.700 -0.020 0.000 2.672 297 S HA 0.629 5.099 4.470 -0.000 0.000 0.271 297 S C 0.460 175.020 174.600 -0.067 0.000 1.171 297 S CA -0.469 57.694 58.200 -0.061 0.000 0.817 297 S CB 0.746 63.932 63.200 -0.023 0.000 1.150 297 S HN 0.090 nan 8.310 nan 0.000 0.478 298 A N 0.825 123.612 122.820 -0.056 0.000 1.969 298 A HA 0.471 4.791 4.320 -0.000 0.000 0.218 298 A C 1.163 178.712 177.584 -0.058 0.000 1.169 298 A CA 1.538 53.546 52.037 -0.048 0.000 0.635 298 A CB -1.088 17.890 19.000 -0.035 0.000 0.810 298 A HN 2.124 nan 8.150 nan 0.000 0.445 299 S N -3.351 112.307 115.700 -0.070 0.000 2.643 299 S HA 0.254 4.724 4.470 -0.000 0.000 0.266 299 S C -0.244 174.300 174.600 -0.093 0.000 1.130 299 S CA -0.131 58.019 58.200 -0.083 0.000 0.817 299 S CB -0.096 63.072 63.200 -0.055 0.000 1.107 299 S HN 0.141 nan 8.310 nan 0.000 0.471 300 N N 0.341 118.979 118.700 -0.103 0.000 2.573 300 N HA 0.035 4.775 4.740 -0.000 0.000 0.187 300 N C 1.143 176.637 175.510 -0.026 0.000 1.107 300 N CA 0.731 53.735 53.050 -0.078 0.000 0.918 300 N CB -0.178 38.261 38.487 -0.080 0.000 0.966 300 N HN 0.483 nan 8.380 nan 0.000 0.448 301 Q N -0.002 119.782 119.800 -0.027 0.000 2.408 301 Q HA 0.098 4.438 4.340 -0.000 0.000 0.205 301 Q C -0.259 175.741 176.000 0.000 0.000 0.919 301 Q CA 0.411 56.208 55.803 -0.010 0.000 0.932 301 Q CB 0.368 29.098 28.738 -0.015 0.000 1.058 301 Q HN 0.549 nan 8.270 nan 0.000 0.517 302 E N -1.497 118.701 120.200 -0.004 0.000 2.336 302 E HA 0.428 4.778 4.350 -0.000 0.000 0.267 302 E C -0.030 176.582 176.600 0.020 0.000 0.906 302 E CA -0.184 56.219 56.400 0.005 0.000 0.781 302 E CB 1.364 31.060 29.700 -0.007 0.000 1.261 302 E HN -0.033 nan 8.360 nan 0.000 0.436 303 S N 0.531 116.247 115.700 0.027 0.000 2.470 303 S HA 0.199 4.668 4.470 -0.000 0.000 0.225 303 S C 0.866 175.473 174.600 0.012 0.000 1.006 303 S CA 0.423 58.652 58.200 0.049 0.000 0.934 303 S CB 0.077 63.307 63.200 0.049 0.000 0.778 303 S HN 0.662 nan 8.310 nan 0.000 0.517 304 G N -0.801 107.986 108.800 -0.022 0.000 3.183 304 G HA2 0.506 4.466 3.960 -0.000 0.000 0.247 304 G HA3 0.506 4.466 3.960 -0.000 0.000 0.247 304 G C 0.551 175.417 174.900 -0.058 0.000 1.211 304 G CA -0.209 44.853 45.100 -0.064 0.000 0.835 304 G HN 1.116 nan 8.290 nan 0.000 0.604 305 G N -1.460 107.304 108.800 -0.061 0.000 2.148 305 G HA2 0.179 4.139 3.960 -0.000 0.000 0.254 305 G HA3 0.179 4.139 3.960 -0.000 0.000 0.254 305 G C 0.816 175.687 174.900 -0.048 0.000 0.981 305 G CA 0.733 45.805 45.100 -0.046 0.000 0.670 305 G HN 1.688 nan 8.290 nan 0.000 0.528 306 G N -0.541 108.217 108.800 -0.069 0.000 2.442 306 G HA2 0.592 4.551 3.960 -0.000 0.000 0.249 306 G HA3 0.592 4.551 3.960 -0.000 0.000 0.249 306 G C 0.209 175.084 174.900 -0.042 0.000 1.263 306 G CA -0.138 44.925 45.100 -0.062 0.000 0.846 306 G HN 0.544 nan 8.290 nan 0.000 0.555 307 R N 0.053 120.539 120.500 -0.023 0.000 2.987 307 R HA 0.423 4.762 4.340 -0.000 0.000 0.248 307 R C -1.134 175.153 176.300 -0.021 0.000 1.264 307 R CA -1.128 54.971 56.100 -0.002 0.000 1.026 307 R CB 1.400 31.705 30.300 0.008 0.000 1.286 307 R HN 0.397 nan 8.270 nan 0.000 0.483 308 L N 1.464 122.658 121.223 -0.049 0.000 2.325 308 L HA 0.307 4.647 4.340 -0.000 0.000 0.284 308 L C 0.007 176.832 176.870 -0.074 0.000 1.089 308 L CA 0.455 55.208 54.840 -0.147 0.000 0.836 308 L CB 0.685 42.466 42.059 -0.464 0.000 1.184 308 L HN 0.695 nan 8.230 nan 0.000 0.444 309 G N 6.175 114.962 108.800 -0.022 0.000 2.432 309 G HA2 0.453 4.413 3.960 -0.000 0.000 0.257 309 G HA3 0.453 4.413 3.960 -0.000 0.000 0.257 309 G C -0.426 174.520 174.900 0.077 0.000 1.238 309 G CA -0.537 44.578 45.100 0.024 0.000 0.838 309 G HN 0.630 nan 8.290 nan 0.000 0.547 310 I N 1.859 122.481 120.570 0.087 0.000 2.382 310 I HA 0.185 4.355 4.170 -0.000 0.000 0.285 310 I C -1.161 175.007 176.117 0.084 0.000 1.007 310 I CA -0.702 60.674 61.300 0.127 0.000 1.142 310 I CB 1.488 39.557 38.000 0.116 0.000 1.289 310 I HN 0.479 nan 8.210 nan 0.000 0.453 311 Y N 6.382 126.638 120.300 -0.074 0.000 2.331 311 Y HA 0.385 4.935 4.550 -0.000 0.000 0.338 311 Y C 0.571 176.394 175.900 -0.128 0.000 0.976 311 Y CA 0.013 58.051 58.100 -0.103 0.000 1.137 311 Y CB 1.553 39.933 38.460 -0.134 0.000 1.172 311 Y HN 0.618 nan 8.280 nan 0.000 0.478 315 K N 1.229 121.552 120.400 -0.129 0.000 2.459 315 K HA 0.055 4.375 4.320 -0.000 0.000 0.193 315 K C -0.346 176.144 176.600 -0.185 0.000 1.030 315 K CA 0.426 56.627 56.287 -0.142 0.000 1.026 315 K CB 0.470 32.879 32.500 -0.152 0.000 0.809 315 K HN 0.009 nan 8.250 nan 0.000 0.504 316 E N 1.077 121.128 120.200 -0.248 0.000 2.269 316 E HA -0.216 4.133 4.350 -0.000 0.000 0.223 316 E C -0.729 175.636 176.600 -0.392 0.000 1.244 316 E CA 1.298 57.560 56.400 -0.229 0.000 0.713 316 E CB -1.704 28.010 29.700 0.024 0.000 1.178 316 E HN 0.625 nan 8.360 nan 0.000 0.370 317 K N -1.556 118.353 120.400 -0.819 0.000 2.556 317 K HA 0.540 4.860 4.320 -0.000 0.000 0.274 317 K C -0.657 175.584 176.600 -0.599 0.000 0.966 317 K CA -1.161 54.810 56.287 -0.526 0.000 0.865 317 K CB 1.212 33.578 32.500 -0.224 0.000 1.444 317 K HN -0.051 nan 8.250 nan 0.000 0.433 318 L N 3.631 124.752 121.223 -0.170 0.000 2.456 318 L HA 0.195 4.535 4.340 -0.000 0.000 0.277 318 L C 0.788 177.614 176.870 -0.074 0.000 1.124 318 L CA 0.084 54.905 54.840 -0.031 0.000 0.880 318 L CB 0.285 42.387 42.059 0.071 0.000 1.192 318 L HN 0.820 nan 8.230 nan 0.000 0.463 319 I N -0.279 120.243 120.570 -0.080 0.000 3.462 319 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 319 I C 0.026 176.128 176.117 -0.026 0.000 1.236 319 I CA 0.203 61.465 61.300 -0.063 0.000 1.418 319 I CB 0.278 38.232 38.000 -0.077 0.000 1.102 319 I HN 0.433 nan 8.210 nan 0.000 0.441 320 D N 0.792 121.188 120.400 -0.007 0.000 2.623 320 D HA 0.391 5.031 4.640 -0.000 0.000 0.241 320 D C -1.282 175.026 176.300 0.013 0.000 1.241 320 D CA -0.039 53.963 54.000 0.004 0.000 0.788 320 D CB 2.492 43.297 40.800 0.009 0.000 1.413 320 D HN 0.194 nan 8.370 nan 0.000 0.429 321 T N -0.415 114.144 114.554 0.010 0.000 2.879 321 T HA 0.745 5.095 4.350 -0.000 0.000 0.290 321 T C 0.225 174.936 174.700 0.017 0.000 0.993 321 T CA -0.779 61.326 62.100 0.009 0.000 0.975 321 T CB 0.635 69.506 68.868 0.005 0.000 0.981 321 T HN 0.436 nan 8.240 nan 0.000 0.439 322 I N -0.634 119.950 120.570 0.024 0.000 3.206 322 I HA 0.936 5.105 4.170 -0.000 0.000 0.313 322 I C 0.416 176.641 176.117 0.181 0.000 1.103 322 I CA -0.993 60.356 61.300 0.082 0.000 0.985 322 I CB 1.624 39.681 38.000 0.094 0.000 1.240 322 I HN 1.202 nan 8.210 nan 0.000 0.464 323 G N 2.073 111.009 108.800 0.227 0.000 2.814 323 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.677 323 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.677 323 G C -3.001 171.942 174.900 0.072 0.000 1.429 323 G CA -0.497 44.717 45.100 0.190 0.000 0.868 323 G HN 0.731 nan 8.290 nan 0.000 0.553 324 P HA 0.368 nan 4.420 nan 0.000 0.274 324 P C -2.467 174.833 177.300 -0.001 0.000 1.246 324 P CA -1.245 61.852 63.100 -0.005 0.000 0.795 324 P CB 0.425 32.106 31.700 -0.032 0.000 1.006 325 P HA 0.260 nan 4.420 nan 0.000 0.271 325 P C 0.188 177.458 177.300 -0.050 0.000 1.216 325 P CA 0.572 63.654 63.100 -0.030 0.000 0.776 325 P CB 0.628 32.309 31.700 -0.032 0.000 0.881 326 G N 2.039 110.795 108.800 -0.075 0.000 2.485 326 G HA2 0.112 4.072 3.960 -0.000 0.000 0.182 326 G HA3 0.112 4.072 3.960 -0.000 0.000 0.182 326 G C -1.316 173.463 174.900 -0.203 0.000 1.172 326 G CA -0.465 44.563 45.100 -0.121 0.000 0.996 326 G HN 0.485 nan 8.290 nan 0.000 0.496 327 N N 1.800 120.318 118.700 -0.304 0.000 2.844 327 N HA 0.244 4.984 4.740 -0.000 0.000 0.268 327 N C -0.726 174.504 175.510 -0.466 0.000 1.574 327 N CA -0.451 52.231 53.050 -0.613 0.000 0.838 327 N CB 1.460 39.343 38.487 -1.007 0.000 1.177 327 N HN 0.270 nan 8.380 nan 0.000 0.495 328 K N 0.988 121.265 120.400 -0.204 0.000 2.451 328 K HA 0.097 4.416 4.320 -0.000 0.000 0.280 328 K C 1.064 177.715 176.600 0.084 0.000 1.020 328 K CA -0.085 56.179 56.287 -0.039 0.000 1.008 328 K CB 1.874 34.376 32.500 0.003 0.000 0.917 328 K HN 0.311 nan 8.250 nan 0.000 0.478 329 R N 1.229 121.826 120.500 0.161 0.000 2.207 329 R HA 0.093 4.433 4.340 -0.000 0.000 0.180 329 R C -0.117 176.358 176.300 0.292 0.000 1.445 329 R CA 0.460 56.754 56.100 0.324 0.000 1.217 329 R CB 0.125 30.618 30.300 0.322 0.000 1.135 329 R HN 0.705 nan 8.270 nan 0.000 0.481 330 H N -0.478 118.676 119.070 0.140 0.000 2.529 330 H HA 0.587 5.142 4.556 -0.000 0.000 0.348 330 H C -0.842 174.556 175.328 0.117 0.000 1.152 330 H CA -0.374 55.750 56.048 0.126 0.000 1.202 330 H CB 1.241 31.073 29.762 0.117 0.000 1.562 330 H HN 0.112 nan 8.280 nan 0.000 0.515 331 I N 4.410 124.945 120.570 -0.058 0.000 2.533 331 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 331 I C -0.873 175.280 176.117 0.060 0.000 1.056 331 I CA -1.086 60.236 61.300 0.036 0.000 1.057 331 I CB 1.813 39.813 38.000 0.000 0.000 1.240 331 I HN 0.340 nan 8.210 nan 0.000 0.423 332 V N 1.481 121.494 119.914 0.165 0.000 3.040 332 V HA 0.729 4.849 4.120 -0.000 0.000 0.312 332 V C 0.058 176.258 176.094 0.178 0.000 1.115 332 V CA -0.761 61.648 62.300 0.182 0.000 0.998 332 V CB 1.771 33.738 31.823 0.239 0.000 1.042 332 V HN 0.792 nan 8.190 nan 0.000 0.433 333 S N 1.713 117.503 115.700 0.149 0.000 2.576 333 S HA 0.674 5.144 4.470 -0.000 0.000 0.276 333 S C 0.584 175.283 174.600 0.166 0.000 1.339 333 S CA 0.046 58.313 58.200 0.112 0.000 1.039 333 S CB 0.895 64.151 63.200 0.094 0.000 0.902 333 S HN 1.748 nan 8.310 nan 0.000 0.516 334 G N 0.555 109.400 108.800 0.074 0.000 2.535 334 G HA2 0.199 4.159 3.960 -0.000 0.000 0.282 334 G HA3 0.199 4.159 3.960 -0.000 0.000 0.282 334 G C 0.488 175.462 174.900 0.123 0.000 1.350 334 G CA -0.708 44.474 45.100 0.137 0.000 1.039 334 G HN 0.706 nan 8.290 nan 0.000 0.509 335 N N -1.272 117.508 118.700 0.133 0.000 2.461 335 N HA 0.056 4.796 4.740 -0.000 0.000 0.188 335 N C 0.766 176.301 175.510 0.042 0.000 1.134 335 N CA 0.738 53.835 53.050 0.078 0.000 0.878 335 N CB 0.131 38.659 38.487 0.069 0.000 0.972 335 N HN 0.587 nan 8.380 nan 0.000 0.456 336 T N -4.003 110.565 114.554 0.022 0.000 2.930 336 T HA 0.354 4.704 4.350 -0.000 0.000 0.290 336 T C 0.800 175.496 174.700 -0.006 0.000 1.052 336 T CA -0.761 61.341 62.100 0.004 0.000 1.017 336 T CB 1.628 70.493 68.868 -0.005 0.000 1.137 336 T HN -0.066 nan 8.240 nan 0.000 0.511 337 E N 0.353 120.551 120.200 -0.003 0.000 2.051 337 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 337 E C 1.350 177.944 176.600 -0.011 0.000 0.991 337 E CA 1.090 57.491 56.400 0.001 0.000 0.799 337 E CB -0.059 29.645 29.700 0.005 0.000 0.748 337 E HN 0.598 nan 8.360 nan 0.000 0.449 338 N N 0.620 119.304 118.700 -0.027 0.000 2.322 338 N HA -0.020 4.719 4.740 -0.000 0.000 0.194 338 N C -0.594 174.869 175.510 -0.078 0.000 1.126 338 N CA 0.237 53.263 53.050 -0.041 0.000 0.845 338 N CB 0.321 38.788 38.487 -0.033 0.000 0.976 338 N HN -0.097 nan 8.380 nan 0.000 0.475 339 K N 1.026 121.367 120.400 -0.099 0.000 2.265 339 K HA 0.337 4.656 4.320 -0.000 0.000 0.267 339 K C -0.723 175.745 176.600 -0.220 0.000 0.994 339 K CA -0.680 55.497 56.287 -0.184 0.000 0.860 339 K CB 0.659 33.026 32.500 -0.222 0.000 1.099 339 K HN 0.183 nan 8.250 nan 0.000 0.448 340 I N 0.613 121.037 120.570 -0.244 0.000 2.689 340 I HA 0.479 4.649 4.170 -0.000 0.000 0.299 340 I C -1.538 174.451 176.117 -0.214 0.000 1.059 340 I CA -1.098 60.086 61.300 -0.194 0.000 1.055 340 I CB 1.439 39.342 38.000 -0.162 0.000 1.243 340 I HN 0.441 nan 8.210 nan 0.000 0.425 341 Y N 3.794 124.143 120.300 0.082 0.000 2.377 341 Y HA 0.745 5.295 4.550 -0.000 0.000 0.339 341 Y C -0.264 175.707 175.900 0.118 0.000 1.011 341 Y CA -0.879 57.285 58.100 0.106 0.000 1.093 341 Y CB 2.221 40.730 38.460 0.083 0.000 1.201 341 Y HN 0.340 nan 8.280 nan 0.000 0.455 342 V N 2.435 122.539 119.914 0.317 0.000 2.623 342 V HA 0.376 4.496 4.120 -0.000 0.000 0.304 342 V C -0.749 175.459 176.094 0.191 0.000 1.054 342 V CA -1.202 61.237 62.300 0.231 0.000 0.882 342 V CB 2.052 34.016 31.823 0.235 0.000 1.002 342 V HN 0.835 nan 8.190 nan 0.000 0.424 343 S N 2.516 118.314 115.700 0.162 0.000 2.513 343 S HA 0.581 5.051 4.470 -0.000 0.000 0.276 343 S C -0.584 174.055 174.600 0.064 0.000 1.254 343 S CA -0.538 57.723 58.200 0.101 0.000 1.053 343 S CB 1.705 64.966 63.200 0.102 0.000 0.958 343 S HN 0.756 nan 8.310 nan 0.000 0.491 347 C N 2.563 121.797 119.300 -0.110 0.000 3.245 347 C HA 0.626 5.086 4.460 -0.000 0.000 0.254 347 C C 1.089 176.011 174.990 -0.113 0.000 1.931 347 C CA 0.545 59.503 59.018 -0.101 0.000 1.726 347 C CB -1.285 26.404 27.740 -0.085 0.000 3.348 347 C HN 0.795 nan 8.230 nan 0.000 0.458 348 S N 1.986 117.605 115.700 -0.136 0.000 3.614 348 S HA -0.194 4.275 4.470 -0.000 0.000 0.360 348 S C -0.096 174.409 174.600 -0.158 0.000 1.023 348 S CA 1.485 59.584 58.200 -0.169 0.000 1.114 348 S CB -1.289 61.799 63.200 -0.187 0.000 0.907 348 S HN 0.945 nan 8.310 nan 0.000 0.470 349 K N -0.677 119.648 120.400 -0.125 0.000 2.536 349 K HA 0.743 5.063 4.320 -0.000 0.000 0.269 349 K C -1.276 175.285 176.600 -0.064 0.000 0.965 349 K CA -1.225 55.002 56.287 -0.101 0.000 0.860 349 K CB 1.357 33.810 32.500 -0.078 0.000 1.423 349 K HN 0.055 nan 8.250 nan 0.000 0.438 350 I N 1.817 122.363 120.570 -0.040 0.000 2.404 350 I HA 0.292 4.462 4.170 -0.000 0.000 0.293 350 I C -0.274 175.875 176.117 0.054 0.000 0.992 350 I CA -0.542 60.775 61.300 0.029 0.000 1.149 350 I CB 1.504 39.522 38.000 0.029 0.000 1.315 350 I HN 0.731 nan 8.210 nan 0.000 0.446 351 E N 4.597 124.850 120.200 0.088 0.000 2.191 351 E HA 0.458 4.808 4.350 -0.000 0.000 0.278 351 E C -0.991 175.635 176.600 0.044 0.000 0.972 351 E CA -0.679 55.717 56.400 -0.007 0.000 0.804 351 E CB 2.565 32.216 29.700 -0.082 0.000 1.110 351 E HN 0.267 nan 8.360 nan 0.000 0.394 352 V N 4.251 124.114 119.914 -0.085 0.000 2.311 352 V HA 0.193 4.313 4.120 -0.000 0.000 0.275 352 V C -0.822 175.137 176.094 -0.225 0.000 1.022 352 V CA -0.675 61.554 62.300 -0.119 0.000 0.830 352 V CB -0.359 31.413 31.823 -0.084 0.000 1.012 352 V HN 0.582 nan 8.190 nan 0.000 0.452 353 Y N 2.186 122.381 120.300 -0.174 0.000 2.310 353 Y HA 0.358 4.908 4.550 -0.000 0.000 0.326 353 Y C 0.666 176.461 175.900 -0.174 0.000 1.151 353 Y CA -0.283 57.721 58.100 -0.160 0.000 1.195 353 Y CB 1.149 39.500 38.460 -0.181 0.000 1.210 353 Y HN 0.537 nan 8.280 nan 0.000 0.483 354 D N 3.975 124.377 120.400 0.004 0.000 2.373 354 D HA 0.163 4.803 4.640 -0.000 0.000 0.227 354 D C 0.477 176.768 176.300 -0.014 0.000 1.091 354 D CA -0.003 53.980 54.000 -0.029 0.000 0.840 354 D CB 1.089 41.864 40.800 -0.042 0.000 1.060 354 D HN 0.653 nan 8.370 nan 0.000 0.502 355 L N 3.565 124.756 121.223 -0.053 0.000 2.027 355 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 355 L C 2.496 179.349 176.870 -0.028 0.000 1.074 355 L CA 0.712 55.506 54.840 -0.077 0.000 0.745 355 L CB -0.232 41.752 42.059 -0.126 0.000 0.898 355 L HN 0.296 nan 8.230 nan 0.000 0.433 356 K N 0.180 120.569 120.400 -0.018 0.000 2.020 356 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 356 K C 1.924 178.520 176.600 -0.006 0.000 1.050 356 K CA 1.370 57.653 56.287 -0.007 0.000 0.929 356 K CB -0.353 32.141 32.500 -0.009 0.000 0.714 356 K HN 0.302 nan 8.250 nan 0.000 0.443 357 E N 0.422 120.616 120.200 -0.010 0.000 2.358 357 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 357 E C 0.565 177.166 176.600 0.001 0.000 1.010 357 E CA 0.870 57.265 56.400 -0.008 0.000 0.856 357 E CB -0.263 29.427 29.700 -0.016 0.000 0.795 357 E HN 0.370 nan 8.360 nan 0.000 0.504 358 K N -0.406 120.000 120.400 0.010 0.000 3.150 358 K HA -0.129 4.191 4.320 -0.000 0.000 0.267 358 K C 0.212 176.846 176.600 0.057 0.000 1.028 358 K CA 1.810 58.114 56.287 0.028 0.000 0.753 358 K CB -2.909 29.601 32.500 0.017 0.000 1.288 358 K HN 0.614 nan 8.250 nan 0.000 0.473 359 K N -1.648 118.796 120.400 0.074 0.000 2.644 359 K HA 0.820 5.140 4.320 -0.000 0.000 0.284 359 K C -0.497 176.037 176.600 -0.109 0.000 1.023 359 K CA 0.071 56.385 56.287 0.044 0.000 0.809 359 K CB 0.455 32.945 32.500 -0.016 0.000 1.504 359 K HN 1.143 nan 8.250 nan 0.000 0.365 360 V N 2.625 122.352 119.914 -0.310 0.000 2.461 360 V HA 0.187 4.307 4.120 -0.000 0.000 0.275 360 V C 1.610 177.553 176.094 -0.253 0.000 1.047 360 V CA 0.565 62.563 62.300 -0.503 0.000 0.955 360 V CB 0.989 32.488 31.823 -0.541 0.000 0.988 360 V HN 0.931 nan 8.190 nan 0.000 0.471 361 Q N 3.946 123.619 119.800 -0.213 0.000 2.402 361 Q HA 0.233 4.573 4.340 -0.000 0.000 0.206 361 Q C 0.512 176.448 176.000 -0.106 0.000 0.919 361 Q CA 0.501 56.228 55.803 -0.126 0.000 0.923 361 Q CB 0.852 29.533 28.738 -0.095 0.000 1.048 361 Q HN 0.627 nan 8.270 nan 0.000 0.515 362 K N 0.342 120.666 120.400 -0.126 0.000 2.589 362 K HA 0.312 4.632 4.320 -0.000 0.000 0.265 362 K C -1.716 174.832 176.600 -0.087 0.000 0.935 362 K CA -0.328 55.911 56.287 -0.079 0.000 0.850 362 K CB 2.307 34.788 32.500 -0.033 0.000 1.372 362 K HN 0.010 nan 8.250 nan 0.000 0.420 363 S N 3.494 119.153 115.700 -0.068 0.000 2.437 363 S HA 0.504 4.974 4.470 -0.000 0.000 0.305 363 S C -0.226 174.358 174.600 -0.027 0.000 1.109 363 S CA -0.689 57.478 58.200 -0.055 0.000 1.099 363 S CB 0.494 63.652 63.200 -0.070 0.000 1.004 363 S HN 0.389 nan 8.310 nan 0.000 0.475 364 I N 4.843 125.406 120.570 -0.011 0.000 2.304 364 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 364 I C -2.374 173.713 176.117 -0.050 0.000 1.018 364 I CA -2.461 58.833 61.300 -0.008 0.000 1.260 364 I CB 1.073 39.083 38.000 0.016 0.000 1.390 364 I HN 0.295 nan 8.210 nan 0.000 0.475 365 P HA 0.171 nan 4.420 nan 0.000 0.276 365 P C -0.300 176.898 177.300 -0.170 0.000 1.230 365 P CA -0.098 62.946 63.100 -0.094 0.000 0.776 365 P CB 1.153 32.819 31.700 -0.057 0.000 0.888 366 V N 0.599 120.324 119.914 -0.314 0.000 3.426 366 V HA 0.573 4.693 4.120 -0.000 0.000 0.305 366 V C -0.155 175.610 176.094 -0.549 0.000 1.350 366 V CA -0.729 61.114 62.300 -0.761 0.000 1.013 366 V CB 0.441 31.737 31.823 -0.879 0.000 1.191 366 V HN 0.230 nan 8.190 nan 0.000 0.479 367 F N 1.164 120.592 119.950 -0.871 0.000 2.375 367 F HA 0.576 5.103 4.527 -0.000 0.000 0.317 367 F C 0.361 176.018 175.800 -0.238 0.000 1.124 367 F CA -0.754 57.027 58.000 -0.367 0.000 1.050 367 F CB 0.389 39.290 39.000 -0.165 0.000 1.314 367 F HN 0.692 nan 8.300 nan 0.000 0.511 368 D N 3.067 122.992 120.400 -0.792 0.000 2.525 368 D HA 0.085 4.725 4.640 -0.000 0.000 0.235 368 D C -0.486 175.660 176.300 -0.258 0.000 1.137 368 D CA 0.883 54.562 54.000 -0.535 0.000 0.868 368 D CB 0.108 40.504 40.800 -0.673 0.000 1.180 368 D HN 0.266 nan 8.370 nan 0.000 0.465 369 K N -0.101 120.200 120.400 -0.166 0.000 3.393 369 K HA -0.108 4.212 4.320 -0.000 0.000 0.272 369 K C -2.495 174.078 176.600 -0.044 0.000 1.004 369 K CA 0.104 56.344 56.287 -0.078 0.000 0.764 369 K CB -1.685 30.790 32.500 -0.041 0.000 1.373 369 K HN 0.470 nan 8.250 nan 0.000 0.458 370 P HA -0.011 nan 4.420 nan 0.000 0.271 370 P C 0.075 177.376 177.300 0.003 0.000 1.226 370 P CA 0.193 63.266 63.100 -0.046 0.000 0.765 370 P CB 0.706 32.357 31.700 -0.082 0.000 0.835 371 N N 2.069 120.772 118.700 0.005 0.000 2.683 371 N HA 0.064 4.804 4.740 -0.000 0.000 0.220 371 N C -0.175 175.311 175.510 -0.040 0.000 1.163 371 N CA 0.316 53.380 53.050 0.022 0.000 1.149 371 N CB -1.053 37.435 38.487 0.002 0.000 1.495 371 N HN 0.136 nan 8.380 nan 0.000 0.550 372 T N 2.013 116.473 114.554 -0.156 0.000 2.884 372 T HA 0.507 4.857 4.350 -0.000 0.000 0.298 372 T C 0.352 174.929 174.700 -0.205 0.000 0.998 372 T CA -0.352 61.489 62.100 -0.432 0.000 1.124 372 T CB -0.015 68.639 68.868 -0.356 0.000 0.931 372 T HN 0.426 nan 8.240 nan 0.000 0.531 373 I N -0.852 119.618 120.570 -0.167 0.000 2.828 373 I HA 0.946 5.116 4.170 -0.000 0.000 0.302 373 I C -1.020 175.184 176.117 0.145 0.000 1.101 373 I CA -1.578 59.752 61.300 0.050 0.000 1.031 373 I CB 2.220 40.277 38.000 0.095 0.000 1.231 373 I HN 0.682 nan 8.210 nan 0.000 0.427 374 A N 4.493 127.416 122.820 0.171 0.000 2.517 374 A HA 0.665 4.985 4.320 -0.000 0.000 0.297 374 A C -1.580 176.121 177.584 0.194 0.000 1.050 374 A CA -0.508 51.661 52.037 0.220 0.000 0.694 374 A CB 1.652 20.806 19.000 0.258 0.000 1.277 374 A HN 0.776 nan 8.150 nan 0.000 0.400 375 L N 2.445 123.764 121.223 0.160 0.000 2.349 375 L HA 0.514 4.854 4.340 -0.000 0.000 0.275 375 L C 1.061 178.014 176.870 0.137 0.000 1.115 375 L CA 0.508 55.407 54.840 0.098 0.000 0.820 375 L CB 1.196 43.326 42.059 0.118 0.000 1.135 375 L HN 0.893 nan 8.230 nan 0.000 0.445 376 S N 4.275 120.025 115.700 0.083 0.000 2.560 376 S HA 0.192 4.662 4.470 -0.000 0.000 0.284 376 S C -1.768 172.861 174.600 0.048 0.000 1.327 376 S CA -0.742 57.535 58.200 0.127 0.000 1.055 376 S CB 0.405 63.642 63.200 0.063 0.000 0.868 376 S HN 0.625 nan 8.310 nan 0.000 0.506 377 P HA -0.173 nan 4.420 nan 0.000 0.217 377 P C 0.940 178.240 177.300 -0.000 0.000 1.151 377 P CA 1.652 64.765 63.100 0.021 0.000 0.849 377 P CB -0.120 31.583 31.700 0.006 0.000 0.787 378 D N -1.948 118.424 120.400 -0.046 0.000 2.349 378 D HA 0.036 4.676 4.640 -0.000 0.000 0.224 378 D C 1.473 177.741 176.300 -0.053 0.000 1.029 378 D CA 0.776 54.749 54.000 -0.044 0.000 0.879 378 D CB -1.057 39.707 40.800 -0.061 0.000 0.906 378 D HN 0.230 nan 8.370 nan 0.000 0.528 379 G N 1.244 110.016 108.800 -0.047 0.000 2.189 379 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.267 379 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.267 379 G C 1.016 175.862 174.900 -0.090 0.000 0.975 379 G CA 0.709 45.790 45.100 -0.031 0.000 0.644 379 G HN 0.540 nan 8.290 nan 0.000 0.537 380 K N -1.047 119.223 120.400 -0.216 0.000 2.103 380 K HA 0.082 4.402 4.320 -0.000 0.000 0.204 380 K C 0.176 176.520 176.600 -0.426 0.000 1.052 380 K CA 0.855 56.909 56.287 -0.388 0.000 0.945 380 K CB -0.027 32.089 32.500 -0.639 0.000 0.722 380 K HN 0.394 nan 8.250 nan 0.000 0.443 381 Y N -0.149 120.041 120.300 -0.184 0.000 2.485 381 Y HA 0.380 4.929 4.550 -0.000 0.000 0.345 381 Y C -0.683 174.948 175.900 -0.447 0.000 0.998 381 Y CA -1.762 56.121 58.100 -0.362 0.000 1.059 381 Y CB 1.453 39.543 38.460 -0.616 0.000 1.234 381 Y HN -0.147 nan 8.280 nan 0.000 0.461 382 L N 3.347 124.404 121.223 -0.277 0.000 2.305 382 L HA 0.561 4.900 4.340 -0.000 0.000 0.284 382 L C -1.761 174.901 176.870 -0.346 0.000 1.013 382 L CA -0.667 53.963 54.840 -0.350 0.000 0.819 382 L CB 0.207 41.934 42.059 -0.554 0.000 1.227 382 L HN 0.430 nan 8.230 nan 0.000 0.417 383 Y N 4.054 124.329 120.300 -0.043 0.000 2.334 383 Y HA 0.636 5.186 4.550 -0.000 0.000 0.328 383 Y C -0.055 175.806 175.900 -0.066 0.000 1.130 383 Y CA -0.686 57.371 58.100 -0.071 0.000 1.163 383 Y CB 1.690 40.129 38.460 -0.034 0.000 1.207 383 Y HN 0.294 nan 8.280 nan 0.000 0.471 384 V N 2.163 122.129 119.914 0.086 0.000 2.577 384 V HA 0.339 4.459 4.120 -0.000 0.000 0.303 384 V C -0.401 175.697 176.094 0.007 0.000 1.042 384 V CA -1.030 61.283 62.300 0.021 0.000 0.872 384 V CB 1.942 33.749 31.823 -0.027 0.000 0.998 384 V HN 0.775 nan 8.190 nan 0.000 0.423 385 S N 3.830 119.531 115.700 0.001 0.000 2.499 385 S HA 0.417 4.887 4.470 -0.000 0.000 0.279 385 S C -0.376 174.235 174.600 0.018 0.000 1.219 385 S CA -0.334 57.874 58.200 0.013 0.000 1.062 385 S CB 0.291 63.500 63.200 0.016 0.000 0.978 385 S HN 0.828 nan 8.310 nan 0.000 0.489 386 C N 6.044 125.382 119.300 0.063 0.000 2.301 386 C HA 0.485 4.945 4.460 -0.000 0.000 0.323 386 C C 1.653 176.736 174.990 0.155 0.000 1.265 386 C CA -0.825 58.252 59.018 0.097 0.000 1.503 386 C CB 0.523 28.368 27.740 0.175 0.000 2.195 386 C HN 1.146 nan 8.230 nan 0.000 0.477 387 R N 1.903 122.460 120.500 0.096 0.000 2.152 387 R HA 0.222 4.562 4.340 -0.000 0.000 0.232 387 R C 1.076 177.468 176.300 0.154 0.000 1.117 387 R CA 1.459 57.625 56.100 0.110 0.000 0.981 387 R CB -0.069 30.270 30.300 0.065 0.000 0.870 387 R HN 1.159 nan 8.270 nan 0.000 0.451 388 G N -0.215 108.663 108.800 0.130 0.000 2.663 388 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 388 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 388 G C -2.820 172.038 174.900 -0.069 0.000 1.288 388 G CA -0.684 44.471 45.100 0.092 0.000 0.836 388 G HN 0.085 nan 8.290 nan 0.000 0.584 389 P HA 0.174 nan 4.420 nan 0.000 0.271 389 P C -0.085 177.223 177.300 0.013 0.000 1.216 389 P CA -0.302 62.738 63.100 -0.100 0.000 0.771 389 P CB 0.434 32.062 31.700 -0.120 0.000 0.864 390 N N 1.632 120.357 118.700 0.043 0.000 2.407 390 N HA -0.055 4.684 4.740 -0.000 0.000 0.250 390 N C 0.701 176.283 175.510 0.120 0.000 1.236 390 N CA 0.333 53.458 53.050 0.125 0.000 0.879 390 N CB -0.269 38.307 38.487 0.149 0.000 1.088 390 N HN 0.508 nan 8.380 nan 0.000 0.450 391 H N 2.985 122.101 119.070 0.076 0.000 3.167 391 H HA -0.054 4.502 4.556 -0.000 0.000 0.306 391 H C -1.386 173.972 175.328 0.050 0.000 0.965 391 H CA -0.541 55.540 56.048 0.056 0.000 1.408 391 H CB 0.784 30.575 29.762 0.048 0.000 1.406 391 H HN 0.398 nan 8.280 nan 0.000 0.576 392 P HA -0.114 nan 4.420 nan 0.000 0.218 392 P C 1.332 178.686 177.300 0.090 0.000 1.149 392 P CA 1.985 65.072 63.100 -0.022 0.000 0.817 392 P CB 0.244 31.886 31.700 -0.096 0.000 0.785 393 T N -3.921 110.769 114.554 0.227 0.000 3.021 393 T HA 0.116 4.466 4.350 -0.000 0.000 0.245 393 T C 1.544 176.362 174.700 0.197 0.000 1.028 393 T CA 0.374 62.599 62.100 0.209 0.000 1.139 393 T CB -0.538 68.445 68.868 0.191 0.000 0.884 393 T HN 0.100 nan 8.240 nan 0.000 0.457 394 E N 1.257 121.621 120.200 0.273 0.000 2.472 394 E HA 0.411 4.761 4.350 -0.000 0.000 0.196 394 E C 1.233 177.869 176.600 0.061 0.000 1.033 394 E CA 0.026 56.445 56.400 0.033 0.000 0.886 394 E CB 0.287 29.831 29.700 -0.261 0.000 0.944 394 E HN 0.698 nan 8.360 nan 0.000 0.492 395 G N 1.790 110.687 108.800 0.161 0.000 2.796 395 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.226 395 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.226 395 G C 0.280 175.289 174.900 0.180 0.000 1.381 395 G CA 0.085 45.296 45.100 0.186 0.000 0.867 395 G HN 0.384 nan 8.290 nan 0.000 0.552 396 Y N -0.917 119.439 120.300 0.093 0.000 2.571 396 Y HA 0.418 4.967 4.550 -0.000 0.000 0.294 396 Y C 2.371 178.326 175.900 0.091 0.000 1.141 396 Y CA 1.329 59.484 58.100 0.092 0.000 1.308 396 Y CB -0.199 38.309 38.460 0.080 0.000 1.002 396 Y HN 0.363 nan 8.280 nan 0.000 0.551 397 L N 0.594 121.497 121.223 -0.533 0.000 2.551 397 L HA 0.014 4.353 4.340 -0.000 0.000 0.228 397 L C 0.729 177.500 176.870 -0.165 0.000 1.153 397 L CA 0.681 55.250 54.840 -0.452 0.000 0.851 397 L CB -0.205 41.598 42.059 -0.425 0.000 0.959 397 L HN 0.128 nan 8.230 nan 0.000 0.451 398 K N 0.633 120.978 120.400 -0.092 0.000 2.259 398 K HA 0.273 4.593 4.320 -0.000 0.000 0.252 398 K C -0.352 176.268 176.600 0.032 0.000 0.936 398 K CA -0.647 55.600 56.287 -0.066 0.000 0.810 398 K CB 1.165 33.558 32.500 -0.178 0.000 1.143 398 K HN -0.223 nan 8.250 nan 0.000 0.427 399 K N 2.161 122.584 120.400 0.038 0.000 2.543 399 K HA -0.024 4.296 4.320 -0.000 0.000 0.279 399 K C 0.398 177.103 176.600 0.174 0.000 1.001 399 K CA 0.720 57.060 56.287 0.089 0.000 1.088 399 K CB 0.095 32.630 32.500 0.057 0.000 0.863 399 K HN 0.866 nan 8.250 nan 0.000 0.488 400 G N 2.004 110.907 108.800 0.172 0.000 2.634 400 G HA2 0.133 4.092 3.960 -0.000 0.000 0.255 400 G HA3 0.133 4.092 3.960 -0.000 0.000 0.255 400 G C 0.769 175.753 174.900 0.140 0.000 1.205 400 G CA -0.637 44.571 45.100 0.179 0.000 0.884 400 G HN 0.608 nan 8.290 nan 0.000 0.549 401 L N -0.385 120.875 121.223 0.061 0.000 2.591 401 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 401 L C -0.109 176.798 176.870 0.062 0.000 1.133 401 L CA 0.111 54.970 54.840 0.031 0.000 0.880 401 L CB -0.107 41.913 42.059 -0.066 0.000 1.033 401 L HN 0.050 nan 8.230 nan 0.000 0.450 402 V N 0.542 120.516 119.914 0.099 0.000 2.733 402 V HA 0.314 4.433 4.120 -0.000 0.000 0.306 402 V C 0.003 176.212 176.094 0.193 0.000 1.084 402 V CA -0.708 61.685 62.300 0.156 0.000 0.905 402 V CB 2.649 34.592 31.823 0.200 0.000 1.010 402 V HN 0.015 nan 8.190 nan 0.000 0.424 403 L N 3.273 124.607 121.223 0.184 0.000 2.452 403 L HA 0.511 4.850 4.340 -0.000 0.000 0.267 403 L C 1.330 178.354 176.870 0.257 0.000 1.188 403 L CA 0.279 55.227 54.840 0.179 0.000 0.821 403 L CB 0.517 42.658 42.059 0.137 0.000 1.102 403 L HN 0.818 nan 8.230 nan 0.000 0.470 404 G N 1.724 110.670 108.800 0.243 0.000 2.653 404 G HA2 0.338 4.298 3.960 -0.000 0.000 0.265 404 G HA3 0.338 4.298 3.960 -0.000 0.000 0.265 404 G C -0.589 174.409 174.900 0.163 0.000 1.237 404 G CA -0.443 44.825 45.100 0.281 0.000 0.946 404 G HN 0.592 nan 8.290 nan 0.000 0.522 405 K N -1.567 118.918 120.400 0.142 0.000 2.482 405 K HA 0.553 4.872 4.320 -0.000 0.000 0.257 405 K C -1.434 175.143 176.600 -0.039 0.000 0.969 405 K CA -0.769 55.515 56.287 -0.006 0.000 0.842 405 K CB 2.812 35.260 32.500 -0.086 0.000 1.359 405 K HN 0.248 nan 8.250 nan 0.000 0.441 406 V N 1.898 121.577 119.914 -0.391 0.000 2.555 406 V HA 0.435 4.554 4.120 -0.000 0.000 0.302 406 V C -1.216 174.505 176.094 -0.622 0.000 1.038 406 V CA -0.806 61.156 62.300 -0.563 0.000 0.887 406 V CB 1.088 32.273 31.823 -1.063 0.000 0.991 406 V HN 0.624 nan 8.190 nan 0.000 0.434 407 Y N 2.030 122.057 120.300 -0.454 0.000 2.468 407 Y HA 0.700 5.250 4.550 -0.000 0.000 0.342 407 Y C -0.158 175.595 175.900 -0.245 0.000 1.021 407 Y CA -1.021 56.904 58.100 -0.292 0.000 1.079 407 Y CB 2.459 40.821 38.460 -0.164 0.000 1.226 407 Y HN 0.363 nan 8.280 nan 0.000 0.460 408 V N 5.195 125.046 119.914 -0.105 0.000 2.409 408 V HA 0.415 4.534 4.120 -0.000 0.000 0.291 408 V C -0.437 175.595 176.094 -0.103 0.000 1.020 408 V CA -0.761 61.435 62.300 -0.174 0.000 0.848 408 V CB 1.439 33.099 31.823 -0.272 0.000 0.990 408 V HN 0.575 nan 8.190 nan 0.000 0.430 409 I N 3.647 124.150 120.570 -0.111 0.000 2.378 409 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 409 I C -0.113 176.041 176.117 0.062 0.000 0.992 409 I CA -0.386 60.898 61.300 -0.026 0.000 1.154 409 I CB 1.765 39.712 38.000 -0.088 0.000 1.315 409 I HN 0.582 nan 8.210 nan 0.000 0.448 410 D N 4.808 125.288 120.400 0.133 0.000 2.339 410 D HA 0.016 4.656 4.640 -0.000 0.000 0.256 410 D C 1.192 177.556 176.300 0.106 0.000 1.214 410 D CA 0.004 54.119 54.000 0.191 0.000 0.877 410 D CB 1.446 42.352 40.800 0.178 0.000 1.111 410 D HN 0.709 nan 8.370 nan 0.000 0.478 411 T N 0.286 114.889 114.554 0.081 0.000 3.023 411 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 411 T C 1.658 176.421 174.700 0.105 0.000 1.093 411 T CA 0.872 63.041 62.100 0.115 0.000 1.129 411 T CB -0.077 68.863 68.868 0.120 0.000 0.899 411 T HN 0.309 nan 8.240 nan 0.000 0.491 412 T N 2.752 117.344 114.554 0.063 0.000 2.708 412 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 412 T C 2.268 177.002 174.700 0.057 0.000 1.037 412 T CA 2.028 64.157 62.100 0.049 0.000 1.146 412 T CB -0.717 68.171 68.868 0.032 0.000 0.865 412 T HN 0.783 nan 8.240 nan 0.000 0.435 413 T N -1.543 113.050 114.554 0.066 0.000 3.022 413 T HA 0.124 4.474 4.350 -0.000 0.000 0.250 413 T C 0.221 174.963 174.700 0.071 0.000 1.060 413 T CA 0.033 62.169 62.100 0.060 0.000 1.013 413 T CB -0.068 68.835 68.868 0.058 0.000 0.982 413 T HN 0.152 nan 8.240 nan 0.000 0.508 414 D N 2.642 123.100 120.400 0.097 0.000 2.697 414 D HA -0.120 4.520 4.640 -0.000 0.000 0.235 414 D C 0.004 176.354 176.300 0.083 0.000 1.167 414 D CA 1.550 55.621 54.000 0.119 0.000 0.656 414 D CB -1.585 39.306 40.800 0.152 0.000 1.025 414 D HN 0.825 nan 8.370 nan 0.000 0.419 415 T N -4.461 110.139 114.554 0.076 0.000 2.906 415 T HA 0.599 4.949 4.350 -0.000 0.000 0.295 415 T C 0.152 174.901 174.700 0.082 0.000 1.075 415 T CA -0.973 61.170 62.100 0.072 0.000 1.005 415 T CB 2.273 71.181 68.868 0.067 0.000 1.136 415 T HN -0.130 nan 8.240 nan 0.000 0.498 416 V N 3.070 123.044 119.914 0.100 0.000 2.479 416 V HA 0.190 4.310 4.120 -0.000 0.000 0.281 416 V C 1.624 177.785 176.094 0.111 0.000 1.031 416 V CA -0.024 62.355 62.300 0.132 0.000 1.038 416 V CB 0.756 32.714 31.823 0.224 0.000 0.981 416 V HN 1.005 nan 8.190 nan 0.000 0.478 417 K N 4.205 124.652 120.400 0.077 0.000 2.099 417 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 417 K C 0.595 177.216 176.600 0.035 0.000 1.047 417 K CA 0.887 57.211 56.287 0.061 0.000 0.963 417 K CB 0.449 32.981 32.500 0.054 0.000 0.759 417 K HN 0.927 nan 8.250 nan 0.000 0.451 418 E N -0.934 119.273 120.200 0.011 0.000 2.430 418 E HA 0.358 4.707 4.350 -0.000 0.000 0.279 418 E C -1.090 175.457 176.600 -0.089 0.000 1.003 418 E CA -1.070 55.310 56.400 -0.033 0.000 0.801 418 E CB 1.467 31.187 29.700 0.034 0.000 1.313 418 E HN 0.063 nan 8.360 nan 0.000 0.459 419 F N -1.608 118.155 119.950 -0.312 0.000 2.713 419 F HA 0.851 5.378 4.527 -0.000 0.000 0.311 419 F C -1.928 173.727 175.800 -0.241 0.000 1.141 419 F CA -0.968 56.623 58.000 -0.683 0.000 0.939 419 F CB 1.047 39.100 39.000 -1.578 0.000 1.325 419 F HN 0.765 nan 8.300 nan 0.000 0.453 420 W N 0.249 121.426 121.300 -0.205 0.000 3.066 420 W HA 0.657 5.317 4.660 -0.000 0.000 0.330 420 W C -1.804 174.694 176.519 -0.035 0.000 1.253 420 W CA -1.244 55.996 57.345 -0.175 0.000 1.187 420 W CB 0.909 30.256 29.460 -0.187 0.000 1.434 420 W HN 0.941 nan 8.180 nan 0.000 0.572 421 E N 1.123 121.466 120.200 0.238 0.000 2.338 421 E HA 0.500 4.850 4.350 -0.000 0.000 0.272 421 E C -0.026 176.794 176.600 0.367 0.000 1.029 421 E CA 0.150 56.678 56.400 0.213 0.000 0.872 421 E CB 1.081 30.925 29.700 0.240 0.000 1.015 421 E HN 0.625 nan 8.360 nan 0.000 0.417 422 A N 3.192 126.213 122.820 0.334 0.000 3.978 422 A HA 0.782 5.102 4.320 -0.000 0.000 0.159 422 A C 0.428 178.215 177.584 0.340 0.000 0.922 422 A CA 0.053 52.336 52.037 0.410 0.000 0.937 422 A CB 0.324 19.540 19.000 0.361 0.000 1.509 422 A HN 0.701 nan 8.150 nan 0.000 0.739 423 G N -0.666 108.275 108.800 0.235 0.000 2.782 423 G HA2 0.410 4.370 3.960 -0.000 0.000 0.201 423 G HA3 0.410 4.370 3.960 -0.000 0.000 0.201 423 G C -0.614 174.355 174.900 0.114 0.000 1.374 423 G CA -0.653 44.522 45.100 0.126 0.000 1.039 423 G HN 0.550 nan 8.290 nan 0.000 0.576 424 N N 1.460 120.205 118.700 0.075 0.000 2.401 424 N HA 0.141 4.881 4.740 -0.000 0.000 0.255 424 N C -0.457 175.135 175.510 0.136 0.000 1.110 424 N CA 0.323 53.427 53.050 0.089 0.000 0.949 424 N CB 0.869 39.381 38.487 0.040 0.000 1.110 424 N HN 0.485 nan 8.380 nan 0.000 0.490 425 Q N -1.049 118.852 119.800 0.168 0.000 2.456 425 Q HA -0.138 4.202 4.340 -0.000 0.000 0.325 425 Q C -2.426 173.689 176.000 0.192 0.000 1.453 425 Q CA -0.092 55.828 55.803 0.194 0.000 0.848 425 Q CB -1.460 27.435 28.738 0.261 0.000 1.123 425 Q HN 0.443 nan 8.270 nan 0.000 0.374 426 P HA -0.071 nan 4.420 nan 0.000 0.262 426 P C 0.277 177.638 177.300 0.102 0.000 1.182 426 P CA 0.696 63.886 63.100 0.150 0.000 0.761 426 P CB 0.953 32.737 31.700 0.141 0.000 0.795 427 T N 0.761 115.371 114.554 0.094 0.000 3.358 427 T HA 0.198 4.548 4.350 -0.000 0.000 0.263 427 T C 0.823 175.531 174.700 0.013 0.000 0.998 427 T CA 0.312 62.418 62.100 0.010 0.000 1.130 427 T CB -0.408 68.406 68.868 -0.091 0.000 1.165 427 T HN 0.434 nan 8.240 nan 0.000 0.426 428 G N 1.430 110.269 108.800 0.065 0.000 2.483 428 G HA2 0.579 4.539 3.960 -0.000 0.000 0.248 428 G HA3 0.579 4.539 3.960 -0.000 0.000 0.248 428 G C -1.206 173.727 174.900 0.056 0.000 1.248 428 G CA -0.129 45.003 45.100 0.054 0.000 0.838 428 G HN 0.443 nan 8.290 nan 0.000 0.566 429 L N 1.150 122.398 121.223 0.042 0.000 2.565 429 L HA 0.605 4.944 4.340 -0.000 0.000 0.261 429 L C -1.960 174.977 176.870 0.110 0.000 0.932 429 L CA -0.791 54.093 54.840 0.074 0.000 0.878 429 L CB 2.500 44.591 42.059 0.052 0.000 1.333 429 L HN 0.606 nan 8.230 nan 0.000 0.409 430 D N 1.996 122.500 120.400 0.173 0.000 2.615 430 D HA 0.569 5.209 4.640 -0.000 0.000 0.267 430 D C -1.860 174.674 176.300 0.390 0.000 1.236 430 D CA -0.084 54.085 54.000 0.282 0.000 0.839 430 D CB 3.089 44.079 40.800 0.317 0.000 1.380 430 D HN 0.348 nan 8.370 nan 0.000 0.433 431 V N 1.108 121.236 119.914 0.356 0.000 2.680 431 V HA 0.689 4.809 4.120 -0.000 0.000 0.309 431 V C -0.374 175.651 176.094 -0.114 0.000 1.052 431 V CA -0.317 62.088 62.300 0.174 0.000 0.908 431 V CB 1.728 33.667 31.823 0.193 0.000 1.001 431 V HN 0.718 nan 8.190 nan 0.000 0.431 432 S N 6.827 122.109 115.700 -0.696 0.000 2.576 432 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 432 S C -1.651 172.745 174.600 -0.341 0.000 1.339 432 S CA -0.614 56.940 58.200 -1.078 0.000 1.039 432 S CB 0.998 63.533 63.200 -1.108 0.000 0.902 432 S HN 0.757 nan 8.310 nan 0.000 0.516 433 P HA -0.096 nan 4.420 nan 0.000 0.226 433 P C 0.406 177.684 177.300 -0.037 0.000 1.146 433 P CA 1.179 64.249 63.100 -0.051 0.000 0.773 433 P CB -0.249 31.452 31.700 0.002 0.000 0.772 434 D N -2.002 118.361 120.400 -0.061 0.000 2.368 434 D HA -0.005 4.635 4.640 -0.000 0.000 0.218 434 D C 0.515 176.806 176.300 -0.015 0.000 1.112 434 D CA -0.508 53.488 54.000 -0.008 0.000 0.834 434 D CB -0.876 39.928 40.800 0.008 0.000 0.953 434 D HN -0.014 nan 8.370 nan 0.000 0.505 435 N N 0.141 118.778 118.700 -0.104 0.000 2.936 435 N HA -0.267 4.472 4.740 -0.000 0.000 0.236 435 N C 1.162 176.566 175.510 -0.178 0.000 0.930 435 N CA 1.179 54.097 53.050 -0.219 0.000 0.966 435 N CB -0.989 37.119 38.487 -0.632 0.000 1.090 435 N HN 0.420 nan 8.380 nan 0.000 0.592 436 R N 0.007 120.424 120.500 -0.139 0.000 2.062 436 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 436 R C -0.050 176.060 176.300 -0.316 0.000 1.128 436 R CA 1.243 57.197 56.100 -0.242 0.000 0.960 436 R CB 0.138 30.177 30.300 -0.434 0.000 0.855 436 R HN 0.155 nan 8.270 nan 0.000 0.432 437 Y N -0.097 120.187 120.300 -0.026 0.000 2.429 437 Y HA 0.388 4.938 4.550 -0.000 0.000 0.342 437 Y C -0.686 175.262 175.900 0.081 0.000 1.004 437 Y CA -1.303 56.837 58.100 0.066 0.000 1.075 437 Y CB 1.833 40.372 38.460 0.133 0.000 1.214 437 Y HN -0.029 nan 8.280 nan 0.000 0.455 438 L N 3.675 125.106 121.223 0.346 0.000 2.341 438 L HA 0.857 5.197 4.340 -0.000 0.000 0.278 438 L C -1.483 175.628 176.870 0.402 0.000 1.005 438 L CA -0.687 54.271 54.840 0.198 0.000 0.818 438 L CB 1.389 43.378 42.059 -0.117 0.000 1.259 438 L HN 0.410 nan 8.230 nan 0.000 0.418 439 V N 5.992 126.119 119.914 0.354 0.000 2.656 439 V HA 0.597 4.717 4.120 -0.000 0.000 0.307 439 V C -0.310 175.918 176.094 0.223 0.000 1.051 439 V CA -0.494 61.969 62.300 0.271 0.000 0.893 439 V CB 1.800 33.693 31.823 0.117 0.000 0.999 439 V HN 0.774 nan 8.190 nan 0.000 0.426 440 I N 1.554 122.275 120.570 0.253 0.000 2.785 440 I HA 0.894 5.064 4.170 -0.000 0.000 0.302 440 I C 0.074 176.294 176.117 0.171 0.000 1.069 440 I CA -0.660 60.766 61.300 0.210 0.000 1.045 440 I CB 2.453 40.612 38.000 0.265 0.000 1.236 440 I HN 0.572 nan 8.210 nan 0.000 0.429 441 S N 1.707 117.495 115.700 0.146 0.000 2.462 441 S HA 0.476 4.946 4.470 -0.000 0.000 0.294 441 S C -0.689 174.018 174.600 0.178 0.000 1.144 441 S CA -0.747 57.543 58.200 0.151 0.000 1.088 441 S CB 0.949 64.239 63.200 0.150 0.000 1.009 441 S HN 0.593 nan 8.310 nan 0.000 0.484 442 D N 2.989 123.485 120.400 0.159 0.000 2.453 442 D HA 0.185 4.825 4.640 -0.000 0.000 0.223 442 D C 0.543 176.922 176.300 0.130 0.000 1.183 442 D CA -0.298 53.790 54.000 0.148 0.000 0.933 442 D CB 0.285 41.150 40.800 0.108 0.000 1.038 442 D HN 0.595 nan 8.370 nan 0.000 0.513 443 F N 2.245 122.209 119.950 0.024 0.000 2.120 443 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 443 F C 1.596 177.356 175.800 -0.065 0.000 1.095 443 F CA 1.454 59.465 58.000 0.019 0.000 1.249 443 F CB 0.132 39.160 39.000 0.048 0.000 0.995 443 F HN 0.288 nan 8.300 nan 0.000 0.480 444 L N -0.459 120.697 121.223 -0.111 0.000 2.558 444 L HA 0.006 4.346 4.340 -0.000 0.000 0.225 444 L C 0.878 177.401 176.870 -0.579 0.000 1.128 444 L CA 0.303 54.935 54.840 -0.346 0.000 0.868 444 L CB -0.435 41.578 42.059 -0.076 0.000 1.006 444 L HN 0.029 nan 8.230 nan 0.000 0.454 445 D N -1.637 118.516 120.400 -0.411 0.000 2.349 445 D HA 0.019 4.659 4.640 -0.000 0.000 0.214 445 D C 0.101 176.231 176.300 -0.284 0.000 1.063 445 D CA 0.095 53.910 54.000 -0.307 0.000 0.847 445 D CB 0.190 40.935 40.800 -0.092 0.000 0.933 445 D HN 0.174 nan 8.370 nan 0.000 0.513 446 H N 0.710 119.762 119.070 -0.030 0.000 2.672 446 H HA -0.177 4.379 4.556 -0.000 0.000 0.325 446 H C 0.250 175.548 175.328 -0.049 0.000 1.158 446 H CA 0.915 56.921 56.048 -0.070 0.000 1.134 446 H CB -2.240 27.451 29.762 -0.118 0.000 1.553 446 H HN 0.461 nan 8.280 nan 0.000 0.419 447 Q N -0.844 118.989 119.800 0.055 0.000 2.687 447 Q HA 0.702 5.042 4.340 -0.000 0.000 0.295 447 Q C -0.758 175.294 176.000 0.086 0.000 0.920 447 Q CA -1.135 54.708 55.803 0.067 0.000 0.766 447 Q CB 2.312 31.085 28.738 0.058 0.000 1.467 447 Q HN 0.277 nan 8.270 nan 0.000 0.415 448 I N -1.943 118.689 120.570 0.103 0.000 2.693 448 I HA 0.706 4.876 4.170 -0.000 0.000 0.303 448 I C -0.900 175.273 176.117 0.093 0.000 1.025 448 I CA -1.308 60.057 61.300 0.109 0.000 1.086 448 I CB 2.280 40.339 38.000 0.098 0.000 1.268 448 I HN 0.522 nan 8.210 nan 0.000 0.440 449 R N 3.227 123.786 120.500 0.098 0.000 2.445 449 R HA 0.710 5.050 4.340 -0.000 0.000 0.308 449 R C -1.352 174.837 176.300 -0.186 0.000 0.961 449 R CA -0.918 55.186 56.100 0.006 0.000 0.862 449 R CB 2.609 33.001 30.300 0.153 0.000 1.144 449 R HN 0.517 nan 8.270 nan 0.000 0.447 450 V N 4.233 123.888 119.914 -0.433 0.000 2.417 450 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 450 V C -0.950 174.831 176.094 -0.521 0.000 1.024 450 V CA -0.742 61.362 62.300 -0.326 0.000 0.861 450 V CB 0.959 32.645 31.823 -0.227 0.000 0.985 450 V HN 0.606 nan 8.190 nan 0.000 0.436 451 Y N 2.848 123.238 120.300 0.150 0.000 2.524 451 Y HA 0.727 5.277 4.550 -0.000 0.000 0.344 451 Y C 0.171 176.231 175.900 0.267 0.000 1.012 451 Y CA -0.983 57.211 58.100 0.156 0.000 1.068 451 Y CB 1.893 40.458 38.460 0.175 0.000 1.249 451 Y HN 0.485 nan 8.280 nan 0.000 0.468 452 R N 1.841 122.540 120.500 0.330 0.000 2.480 452 R HA 0.438 4.778 4.340 -0.000 0.000 0.306 452 R C -0.810 175.541 176.300 0.085 0.000 0.958 452 R CA -0.939 55.263 56.100 0.171 0.000 0.861 452 R CB 1.173 31.518 30.300 0.075 0.000 1.171 452 R HN 0.817 nan 8.270 nan 0.000 0.445 453 R N 3.248 123.779 120.500 0.052 0.000 2.401 453 R HA 0.021 4.361 4.340 -0.000 0.000 0.299 453 R C -0.774 175.519 176.300 -0.012 0.000 1.064 453 R CA -0.316 55.716 56.100 -0.112 0.000 1.000 453 R CB 0.477 30.801 30.300 0.040 0.000 0.973 453 R HN 0.556 nan 8.270 nan 0.000 0.438 454 D N 3.145 123.495 120.400 -0.084 0.000 2.533 454 D HA 0.056 4.696 4.640 -0.000 0.000 0.236 454 D C 1.206 177.561 176.300 0.092 0.000 1.137 454 D CA 1.802 55.799 54.000 -0.006 0.000 0.867 454 D CB 0.840 41.623 40.800 -0.029 0.000 1.170 454 D HN 0.836 nan 8.370 nan 0.000 0.474 455 G N 0.880 109.677 108.800 -0.005 0.000 2.176 455 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 455 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 455 G C 0.127 174.782 174.900 -0.408 0.000 0.979 455 G CA 0.010 45.012 45.100 -0.162 0.000 0.641 455 G HN 0.419 nan 8.290 nan 0.000 0.530 456 F N 0.000 119.908 119.950 -0.070 0.000 2.286 456 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 456 F CA 0.000 57.949 58.000 -0.085 0.000 1.383 456 F CB 0.000 38.963 39.000 -0.062 0.000 1.145 456 F HN 0.000 nan 8.300 nan 0.000 0.574