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 2qjm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKITAARVII TCPGRNFVTL KIETDQGVYG IGDATLNGRE LSVVAYLQEH DATA SEQUENCE VAPCLIGMDP RRIEDIWQYV YRGAYWRRGP VTMRAIAAVD MALWDIKAKM DATA SEQUENCE AGMPLYQLLG GRSRDGIMVY GHANGSDIAE TVEAVGHYID MGYKAIRAQT DATA SEQUENCE GVPGIXXXXX XXXXXXXXXX XXASLPSVTG WDTRKALNYV PKLFEELRKT DATA SEQUENCE YGFDHHLLHD GHHRYTPQEA ANLGKMLEPY QLFWLEDCTP AENQEAFRLV DATA SEQUENCE RQHTVTPLAV GEIFNTIWDA EDLIQNQLID YIRATVVGAG GLTHLRRIAD DATA SEQUENCE LASLYQVRTG CHGATDLSPV TMGCALHFDT WVPNFGIQEY MRHTEETDAV DATA SEQUENCE FPHDYWFEKG ELFVGETPGH GVDIDEELAA KYPYKPAYLP VARLEDGTMW DATA SEQUENCE NW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 K N 1.158 121.549 120.400 -0.015 0.000 2.495 2 K HA 0.789 5.110 4.320 0.001 0.000 0.268 2 K C -1.567 175.028 176.600 -0.007 0.000 1.008 2 K CA -0.969 55.308 56.287 -0.016 0.000 0.882 2 K CB 2.458 34.948 32.500 -0.016 0.000 1.443 2 K HN 0.781 nan 8.250 nan 0.000 0.447 3 I N 2.510 123.075 120.570 -0.008 0.000 2.396 3 I HA 0.014 4.185 4.170 0.001 0.000 0.289 3 I C 1.117 177.239 176.117 0.008 0.000 1.056 3 I CA -0.326 60.977 61.300 0.005 0.000 1.365 3 I CB 1.418 39.421 38.000 0.004 0.000 1.407 3 I HN 0.938 nan 8.210 nan 0.000 0.509 4 T N 2.132 116.696 114.554 0.016 0.000 3.037 4 T HA 0.478 4.829 4.350 0.001 0.000 0.251 4 T C 0.440 175.149 174.700 0.015 0.000 1.079 4 T CA 0.073 62.181 62.100 0.014 0.000 1.067 4 T CB 0.406 69.284 68.868 0.016 0.000 0.948 4 T HN 0.662 nan 8.240 nan 0.000 0.496 5 A N 0.027 122.860 122.820 0.022 0.000 2.599 5 A HA 0.793 5.113 4.320 0.001 0.000 0.294 5 A C -1.492 176.113 177.584 0.033 0.000 1.055 5 A CA -0.591 51.459 52.037 0.022 0.000 0.683 5 A CB 0.718 19.726 19.000 0.014 0.000 1.278 5 A HN 0.958 nan 8.150 nan 0.000 0.412 6 A N 1.846 124.686 122.820 0.035 0.000 2.702 6 A HA 0.665 4.986 4.320 0.001 0.000 0.305 6 A C -0.283 177.328 177.584 0.045 0.000 1.213 6 A CA -0.423 51.645 52.037 0.050 0.000 0.745 6 A CB 0.439 19.474 19.000 0.059 0.000 1.161 6 A HN 0.709 nan 8.150 nan 0.000 0.445 7 R N 0.661 121.185 120.500 0.041 0.000 2.486 7 R HA 0.628 4.969 4.340 0.001 0.000 0.286 7 R C -0.829 175.502 176.300 0.052 0.000 0.999 7 R CA -0.680 55.440 56.100 0.034 0.000 0.993 7 R CB 2.083 32.392 30.300 0.014 0.000 1.084 7 R HN 0.344 nan 8.270 nan 0.000 0.487 8 V N 4.730 124.673 119.914 0.049 0.000 2.394 8 V HA 0.384 4.505 4.120 0.001 0.000 0.282 8 V C 0.049 176.181 176.094 0.062 0.000 1.031 8 V CA -0.515 61.824 62.300 0.065 0.000 0.881 8 V CB 1.336 33.193 31.823 0.058 0.000 0.982 8 V HN 0.581 nan 8.190 nan 0.000 0.451 9 I N 6.087 126.711 120.570 0.090 0.000 2.406 9 I HA 0.517 4.687 4.170 0.001 0.000 0.290 9 I C -0.464 175.734 176.117 0.135 0.000 0.999 9 I CA -0.342 61.014 61.300 0.094 0.000 1.124 9 I CB 1.723 39.777 38.000 0.089 0.000 1.289 9 I HN 0.419 nan 8.210 nan 0.000 0.441 10 I N 4.657 125.299 120.570 0.121 0.000 2.525 10 I HA 0.597 4.767 4.170 0.001 0.000 0.301 10 I C 0.031 176.266 176.117 0.197 0.000 0.992 10 I CA -0.396 61.002 61.300 0.164 0.000 1.162 10 I CB 2.146 40.210 38.000 0.107 0.000 1.332 10 I HN 0.511 nan 8.210 nan 0.000 0.458 11 T N 3.469 118.181 114.554 0.263 0.000 2.886 11 T HA 0.265 4.616 4.350 0.001 0.000 0.330 11 T C -1.707 173.153 174.700 0.266 0.000 1.488 11 T CA -0.400 61.859 62.100 0.264 0.000 1.054 11 T CB 1.479 70.493 68.868 0.243 0.000 1.348 11 T HN 0.753 nan 8.240 nan 0.000 0.489 12 C N 6.838 126.269 119.300 0.219 0.000 3.401 12 C HA 0.556 5.016 4.460 0.001 0.000 0.204 12 C C -2.335 172.665 174.990 0.018 0.000 1.522 12 C CA -1.405 57.666 59.018 0.088 0.000 1.409 12 C CB -0.016 27.732 27.740 0.012 0.000 1.967 12 C HN 0.653 nan 8.230 nan 0.000 0.496 13 P HA 0.321 nan 4.420 nan 0.000 0.212 13 P C 0.852 178.027 177.300 -0.209 0.000 1.816 13 P CA 1.189 63.955 63.100 -0.557 0.000 0.944 13 P CB -0.093 31.198 31.700 -0.681 0.000 1.896 14 G N 1.291 110.021 108.800 -0.116 0.000 2.905 14 G HA2 -0.127 3.834 3.960 0.001 0.000 0.196 14 G HA3 -0.127 3.834 3.960 0.001 0.000 0.196 14 G C 0.044 174.894 174.900 -0.084 0.000 1.044 14 G CA -0.107 44.964 45.100 -0.047 0.000 0.778 14 G HN 0.670 nan 8.290 nan 0.000 0.474 15 R N -0.514 119.883 120.500 -0.171 0.000 2.728 15 R HA 0.527 4.868 4.340 0.001 0.000 0.274 15 R C -1.413 174.578 176.300 -0.515 0.000 1.032 15 R CA -0.941 54.961 56.100 -0.330 0.000 0.866 15 R CB -0.052 30.029 30.300 -0.366 0.000 1.263 15 R HN 0.027 nan 8.270 nan 0.000 0.475 16 N N 0.753 119.199 118.700 -0.424 0.000 2.483 16 N HA 0.201 4.941 4.740 0.001 0.000 0.264 16 N C -1.210 174.050 175.510 -0.416 0.000 1.197 16 N CA 0.594 53.488 53.050 -0.261 0.000 0.927 16 N CB 0.186 38.637 38.487 -0.060 0.000 1.065 16 N HN 0.268 nan 8.380 nan 0.000 0.461 17 F N 0.372 120.427 119.950 0.174 0.000 2.561 17 F HA 0.345 4.872 4.527 0.001 0.000 0.313 17 F C -0.088 175.831 175.800 0.199 0.000 1.126 17 F CA -0.880 57.223 58.000 0.172 0.000 0.918 17 F CB 1.444 40.584 39.000 0.234 0.000 1.199 17 F HN -0.006 nan 8.300 nan 0.000 0.444 18 V N 2.438 122.565 119.914 0.356 0.000 2.459 18 V HA 0.700 4.821 4.120 0.001 0.000 0.295 18 V C -0.378 175.858 176.094 0.236 0.000 1.029 18 V CA -0.478 61.971 62.300 0.248 0.000 0.874 18 V CB 1.968 33.890 31.823 0.165 0.000 0.985 18 V HN 0.826 nan 8.190 nan 0.000 0.438 19 T N 5.495 120.189 114.554 0.233 0.000 2.876 19 T HA 0.626 4.977 4.350 0.001 0.000 0.289 19 T C -0.980 173.824 174.700 0.173 0.000 1.014 19 T CA -0.419 61.815 62.100 0.223 0.000 0.986 19 T CB 1.854 70.920 68.868 0.330 0.000 1.021 19 T HN 0.417 nan 8.240 nan 0.000 0.458 20 L N 2.745 124.067 121.223 0.164 0.000 2.307 20 L HA 0.678 5.019 4.340 0.001 0.000 0.284 20 L C -0.390 176.572 176.870 0.153 0.000 1.023 20 L CA -0.384 54.542 54.840 0.143 0.000 0.810 20 L CB 1.091 43.233 42.059 0.139 0.000 1.231 20 L HN 0.562 nan 8.230 nan 0.000 0.423 21 K N 6.026 126.497 120.400 0.118 0.000 2.450 21 K HA 0.529 4.850 4.320 0.001 0.000 0.257 21 K C -1.404 175.255 176.600 0.098 0.000 0.953 21 K CA -0.447 55.908 56.287 0.112 0.000 0.844 21 K CB 0.864 33.385 32.500 0.035 0.000 1.103 21 K HN 0.681 nan 8.250 nan 0.000 0.429 22 I N 4.158 124.808 120.570 0.134 0.000 2.315 22 I HA 0.192 4.362 4.170 0.001 0.000 0.291 22 I C -0.058 176.137 176.117 0.130 0.000 1.006 22 I CA -0.498 60.868 61.300 0.111 0.000 1.265 22 I CB 1.448 39.511 38.000 0.104 0.000 1.387 22 I HN 0.566 nan 8.210 nan 0.000 0.475 23 E N 4.350 124.604 120.200 0.091 0.000 2.202 23 E HA 0.513 4.863 4.350 0.001 0.000 0.272 23 E C -0.412 176.231 176.600 0.072 0.000 0.951 23 E CA -0.673 55.787 56.400 0.101 0.000 0.813 23 E CB 2.169 31.902 29.700 0.055 0.000 1.151 23 E HN 0.639 nan 8.360 nan 0.000 0.398 24 T N -2.133 112.466 114.554 0.075 0.000 2.910 24 T HA 0.215 4.565 4.350 0.001 0.000 0.287 24 T C 0.180 174.901 174.700 0.035 0.000 1.050 24 T CA -0.900 61.225 62.100 0.042 0.000 1.011 24 T CB 1.173 70.059 68.868 0.030 0.000 1.195 24 T HN 0.451 nan 8.240 nan 0.000 0.540 25 D N -0.833 119.579 120.400 0.019 0.000 2.325 25 D HA 0.108 4.749 4.640 0.001 0.000 0.234 25 D C 1.049 177.357 176.300 0.013 0.000 1.122 25 D CA 0.056 54.065 54.000 0.015 0.000 0.850 25 D CB 0.169 40.973 40.800 0.007 0.000 0.921 25 D HN 0.445 nan 8.370 nan 0.000 0.513 26 Q N -0.639 119.170 119.800 0.016 0.000 2.217 26 Q HA 0.353 4.694 4.340 0.001 0.000 0.217 26 Q C 1.436 177.446 176.000 0.017 0.000 0.844 26 Q CA 0.552 56.361 55.803 0.009 0.000 0.957 26 Q CB 0.620 29.356 28.738 -0.002 0.000 1.127 26 Q HN 0.289 nan 8.270 nan 0.000 0.503 27 G N -0.370 108.452 108.800 0.037 0.000 2.640 27 G HA2 -0.311 3.650 3.960 0.001 0.000 0.226 27 G HA3 -0.311 3.650 3.960 0.001 0.000 0.226 27 G C 0.190 175.140 174.900 0.083 0.000 1.222 27 G CA 0.143 45.278 45.100 0.057 0.000 0.729 27 G HN 0.440 nan 8.290 nan 0.000 0.516 28 V N 2.520 122.450 119.914 0.025 0.000 2.872 28 V HA 0.548 4.668 4.120 0.001 0.000 0.307 28 V C 0.225 176.345 176.094 0.043 0.000 1.072 28 V CA 0.725 63.002 62.300 -0.039 0.000 1.148 28 V CB 0.501 32.279 31.823 -0.074 0.000 0.954 28 V HN 1.407 nan 8.190 nan 0.000 0.490 29 Y N 3.337 123.638 120.300 0.002 0.000 2.615 29 Y HA 0.916 5.467 4.550 0.001 0.000 0.341 29 Y C -0.206 175.700 175.900 0.010 0.000 1.089 29 Y CA -0.872 57.235 58.100 0.012 0.000 1.049 29 Y CB 1.466 39.941 38.460 0.025 0.000 1.296 29 Y HN 0.838 nan 8.280 nan 0.000 0.470 30 G N 1.283 110.248 108.800 0.274 0.000 2.619 30 G HA2 0.669 4.630 3.960 0.001 0.000 0.296 30 G HA3 0.669 4.630 3.960 0.001 0.000 0.296 30 G C -1.705 173.371 174.900 0.293 0.000 1.334 30 G CA -1.099 44.110 45.100 0.182 0.000 0.934 30 G HN 1.149 nan 8.290 nan 0.000 0.476 31 I N -1.151 119.611 120.570 0.321 0.000 2.689 31 I HA 0.953 5.123 4.170 0.001 0.000 0.299 31 I C -0.005 176.339 176.117 0.379 0.000 1.059 31 I CA -1.219 60.289 61.300 0.346 0.000 1.055 31 I CB 2.613 40.838 38.000 0.375 0.000 1.243 31 I HN 0.730 nan 8.210 nan 0.000 0.425 32 G N 2.284 111.240 108.800 0.259 0.000 2.620 32 G HA2 0.420 4.380 3.960 0.001 0.000 0.301 32 G HA3 0.420 4.380 3.960 0.001 0.000 0.301 32 G C -2.008 172.972 174.900 0.135 0.000 1.347 32 G CA -0.406 44.814 45.100 0.201 0.000 0.971 32 G HN 0.721 nan 8.290 nan 0.000 0.488 33 D N 0.006 120.449 120.400 0.072 0.000 2.304 33 D HA 0.567 5.207 4.640 0.001 0.000 0.247 33 D C 0.593 176.945 176.300 0.088 0.000 1.089 33 D CA 0.209 54.235 54.000 0.043 0.000 0.910 33 D CB 1.685 42.464 40.800 -0.035 0.000 1.199 33 D HN 0.537 nan 8.370 nan 0.000 0.426 34 A N 2.193 125.077 122.820 0.107 0.000 2.569 34 A HA 0.209 4.529 4.320 0.001 0.000 0.284 34 A C 0.199 177.852 177.584 0.115 0.000 0.948 34 A CA -0.415 51.686 52.037 0.106 0.000 1.007 34 A CB -0.146 18.920 19.000 0.110 0.000 1.232 34 A HN 0.437 nan 8.150 nan 0.000 0.530 35 T N 1.070 115.709 114.554 0.141 0.000 2.834 35 T HA 0.398 4.749 4.350 0.001 0.000 0.298 35 T C -0.506 174.269 174.700 0.125 0.000 0.966 35 T CA 0.542 62.739 62.100 0.161 0.000 1.141 35 T CB 0.953 69.974 68.868 0.255 0.000 0.905 35 T HN 0.331 nan 8.240 nan 0.000 0.535 36 L N 4.781 126.065 121.223 0.100 0.000 2.401 36 L HA 0.418 4.759 4.340 0.001 0.000 0.263 36 L C -0.215 176.699 176.870 0.073 0.000 1.004 36 L CA -0.730 54.160 54.840 0.084 0.000 0.881 36 L CB 0.763 42.859 42.059 0.062 0.000 1.219 36 L HN 0.440 nan 8.230 nan 0.000 0.441 37 N N 3.289 122.038 118.700 0.082 0.000 2.301 37 N HA 0.214 4.955 4.740 0.001 0.000 0.267 37 N C 1.347 176.879 175.510 0.036 0.000 1.304 37 N CA 1.811 54.893 53.050 0.053 0.000 0.851 37 N CB 0.571 39.109 38.487 0.085 0.000 1.070 37 N HN 0.903 nan 8.380 nan 0.000 0.483 38 G N 3.400 112.192 108.800 -0.013 0.000 2.179 38 G HA2 -0.256 3.705 3.960 0.001 0.000 0.260 38 G HA3 -0.256 3.705 3.960 0.001 0.000 0.260 38 G C 0.488 175.379 174.900 -0.016 0.000 0.977 38 G CA 0.250 45.326 45.100 -0.040 0.000 0.641 38 G HN 0.634 nan 8.290 nan 0.000 0.533 39 R N -0.548 119.963 120.500 0.019 0.000 2.559 39 R HA 0.245 4.586 4.340 0.001 0.000 0.448 39 R C 1.127 177.450 176.300 0.038 0.000 0.953 39 R CA 0.342 56.464 56.100 0.036 0.000 1.086 39 R CB 0.126 30.457 30.300 0.052 0.000 1.491 39 R HN 0.368 nan 8.270 nan 0.000 0.597 40 E N 0.974 121.203 120.200 0.047 0.000 2.070 40 E HA -0.153 4.197 4.350 0.001 0.000 0.197 40 E C 1.709 178.312 176.600 0.005 0.000 1.004 40 E CA 1.375 57.809 56.400 0.056 0.000 0.805 40 E CB -0.119 29.655 29.700 0.123 0.000 0.744 40 E HN 0.243 nan 8.360 nan 0.000 0.451 41 L N 0.911 122.100 121.223 -0.057 0.000 2.191 41 L HA -0.158 4.183 4.340 0.001 0.000 0.212 41 L C 2.412 179.273 176.870 -0.015 0.000 1.103 41 L CA 1.262 56.041 54.840 -0.103 0.000 0.769 41 L CB -0.824 41.125 42.059 -0.182 0.000 0.908 41 L HN 0.221 nan 8.230 nan 0.000 0.438 42 S N -0.383 115.331 115.700 0.023 0.000 2.382 42 S HA -0.128 4.343 4.470 0.001 0.000 0.228 42 S C 1.878 176.545 174.600 0.111 0.000 1.027 42 S CA 1.174 59.414 58.200 0.067 0.000 0.991 42 S CB -0.803 62.435 63.200 0.065 0.000 0.823 42 S HN 0.211 nan 8.310 nan 0.000 0.469 43 V N 1.634 121.595 119.914 0.080 0.000 2.548 43 V HA -0.074 4.047 4.120 0.001 0.000 0.249 43 V C 2.616 178.788 176.094 0.131 0.000 1.055 43 V CA 1.240 63.598 62.300 0.096 0.000 1.065 43 V CB -0.868 30.988 31.823 0.055 0.000 0.681 43 V HN 0.430 nan 8.190 nan 0.000 0.462 44 V N 0.613 120.573 119.914 0.077 0.000 2.295 44 V HA -0.264 3.857 4.120 0.001 0.000 0.246 44 V C 2.733 178.866 176.094 0.065 0.000 1.049 44 V CA 2.201 64.534 62.300 0.055 0.000 1.024 44 V CB -1.050 30.766 31.823 -0.011 0.000 0.648 44 V HN 0.561 nan 8.190 nan 0.000 0.447 45 A N -1.379 121.482 122.820 0.069 0.000 1.898 45 A HA -0.232 4.088 4.320 0.001 0.000 0.216 45 A C 2.142 179.796 177.584 0.116 0.000 1.181 45 A CA 1.797 53.864 52.037 0.051 0.000 0.620 45 A CB -0.778 18.255 19.000 0.054 0.000 0.819 45 A HN 0.602 nan 8.150 nan 0.000 0.442 46 Y N 0.314 120.680 120.300 0.109 0.000 2.114 46 Y HA -0.235 4.316 4.550 0.001 0.000 0.282 46 Y C 2.087 178.075 175.900 0.147 0.000 1.165 46 Y CA 2.154 60.367 58.100 0.189 0.000 1.148 46 Y CB -0.176 38.350 38.460 0.111 0.000 0.972 46 Y HN 0.242 nan 8.280 nan 0.000 0.504 47 L N -0.518 120.891 121.223 0.311 0.000 2.007 47 L HA -0.226 4.115 4.340 0.001 0.000 0.205 47 L C 2.634 179.556 176.870 0.087 0.000 1.073 47 L CA 1.769 56.733 54.840 0.206 0.000 0.744 47 L CB -0.695 41.467 42.059 0.171 0.000 0.898 47 L HN 0.224 nan 8.230 nan 0.000 0.435 48 Q N -0.333 119.494 119.800 0.045 0.000 2.084 48 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 48 Q C 1.976 177.923 176.000 -0.088 0.000 0.978 48 Q CA 1.468 57.264 55.803 -0.011 0.000 0.844 48 Q CB 0.248 28.978 28.738 -0.014 0.000 0.898 48 Q HN 0.366 nan 8.270 nan 0.000 0.426 49 E N -1.191 118.893 120.200 -0.194 0.000 2.318 49 E HA -0.062 4.289 4.350 0.001 0.000 0.193 49 E C 1.393 177.614 176.600 -0.632 0.000 0.998 49 E CA 0.782 56.915 56.400 -0.445 0.000 0.859 49 E CB 0.322 29.637 29.700 -0.641 0.000 0.812 49 E HN 0.541 nan 8.360 nan 0.000 0.492 50 H N -1.177 117.843 119.070 -0.083 0.000 2.067 50 H HA 0.185 4.741 4.556 0.001 0.000 0.220 50 H C 2.258 177.551 175.328 -0.059 0.000 0.883 50 H CA 0.368 56.344 56.048 -0.119 0.000 1.042 50 H CB 0.057 29.652 29.762 -0.279 0.000 1.305 50 H HN -0.114 nan 8.280 nan 0.000 0.430 51 V N 2.156 122.126 119.914 0.093 0.000 2.270 51 V HA -0.205 3.916 4.120 0.001 0.000 0.245 51 V C 2.889 179.052 176.094 0.115 0.000 1.043 51 V CA 1.872 64.251 62.300 0.131 0.000 1.014 51 V CB -1.088 30.855 31.823 0.201 0.000 0.645 51 V HN 0.451 nan 8.190 nan 0.000 0.447 52 A N 0.753 123.625 122.820 0.087 0.000 1.896 52 A HA -0.234 4.087 4.320 0.001 0.000 0.220 52 A C 0.622 178.237 177.584 0.051 0.000 1.206 52 A CA 2.685 54.761 52.037 0.064 0.000 0.647 52 A CB -2.193 16.832 19.000 0.042 0.000 0.828 52 A HN 0.539 nan 8.150 nan 0.000 0.455 53 P HA -0.113 nan 4.420 nan 0.000 0.217 53 P C 1.366 178.697 177.300 0.051 0.000 1.148 53 P CA 1.375 64.494 63.100 0.031 0.000 0.828 53 P CB -0.255 31.454 31.700 0.016 0.000 0.783 54 C N -1.926 117.427 119.300 0.088 0.000 2.464 54 C HA 0.063 4.523 4.460 0.001 0.000 0.278 54 C C 2.540 177.565 174.990 0.057 0.000 1.375 54 C CA 0.322 59.415 59.018 0.125 0.000 1.761 54 C CB -1.658 26.250 27.740 0.279 0.000 1.944 54 C HN 0.207 nan 8.230 nan 0.000 0.509 55 L N 0.643 121.899 121.223 0.055 0.000 2.217 55 L HA 0.030 4.370 4.340 0.001 0.000 0.211 55 L C 0.683 177.547 176.870 -0.009 0.000 1.107 55 L CA 0.487 55.335 54.840 0.012 0.000 0.783 55 L CB -0.461 41.625 42.059 0.045 0.000 0.919 55 L HN 0.225 nan 8.230 nan 0.000 0.442 56 I N 1.323 121.896 120.570 0.004 0.000 2.741 56 I HA 0.015 4.186 4.170 0.001 0.000 0.288 56 I C 1.479 177.585 176.117 -0.017 0.000 1.192 56 I CA 1.146 62.445 61.300 -0.002 0.000 1.426 56 I CB -0.456 37.547 38.000 0.005 0.000 1.367 56 I HN 0.387 nan 8.210 nan 0.000 0.563 57 G N 5.595 114.383 108.800 -0.019 0.000 2.213 57 G HA2 -0.245 3.715 3.960 0.001 0.000 0.236 57 G HA3 -0.245 3.715 3.960 0.001 0.000 0.236 57 G C 0.387 175.261 174.900 -0.044 0.000 0.991 57 G CA -0.241 44.843 45.100 -0.027 0.000 0.629 57 G HN 0.481 nan 8.290 nan 0.000 0.517 58 M N 1.065 120.630 119.600 -0.059 0.000 2.255 58 M HA 0.347 4.828 4.480 0.001 0.000 0.336 58 M C 0.028 176.293 176.300 -0.058 0.000 1.135 58 M CA -0.423 54.828 55.300 -0.082 0.000 1.145 58 M CB 0.611 33.137 32.600 -0.124 0.000 1.473 58 M HN 0.125 nan 8.290 nan 0.000 0.462 59 D N 3.900 124.263 120.400 -0.062 0.000 2.344 59 D HA 0.124 4.764 4.640 0.001 0.000 0.253 59 D C -1.573 174.692 176.300 -0.058 0.000 1.255 59 D CA -2.009 51.960 54.000 -0.052 0.000 0.894 59 D CB 0.853 41.624 40.800 -0.050 0.000 1.067 59 D HN 0.256 nan 8.370 nan 0.000 0.492 60 P HA -0.128 nan 4.420 nan 0.000 0.226 60 P C 0.900 178.144 177.300 -0.094 0.000 1.146 60 P CA 0.609 63.675 63.100 -0.057 0.000 0.773 60 P CB 0.345 32.023 31.700 -0.036 0.000 0.772 61 R N -0.107 120.337 120.500 -0.093 0.000 2.236 61 R HA 0.071 4.412 4.340 0.001 0.000 0.208 61 R C 1.293 177.508 176.300 -0.141 0.000 1.036 61 R CA 0.347 56.374 56.100 -0.122 0.000 1.001 61 R CB -0.183 30.063 30.300 -0.090 0.000 0.896 61 R HN 0.203 nan 8.270 nan 0.000 0.464 62 R N 1.410 121.847 120.500 -0.104 0.000 4.138 62 R HA 0.163 4.504 4.340 0.001 0.000 0.206 62 R C 0.877 177.129 176.300 -0.081 0.000 1.667 62 R CA -0.145 55.905 56.100 -0.083 0.000 1.481 62 R CB -0.024 30.247 30.300 -0.049 0.000 1.388 62 R HN 0.201 nan 8.270 nan 0.000 0.776 63 I N 0.543 121.010 120.570 -0.173 0.000 2.127 63 I HA -0.337 3.833 4.170 0.001 0.000 0.241 63 I C 2.426 178.550 176.117 0.011 0.000 1.075 63 I CA 1.447 62.635 61.300 -0.186 0.000 1.334 63 I CB -0.125 37.527 38.000 -0.580 0.000 1.040 63 I HN 0.366 nan 8.210 nan 0.000 0.405 64 E N 1.431 121.635 120.200 0.007 0.000 2.058 64 E HA -0.302 4.049 4.350 0.001 0.000 0.194 64 E C 1.682 178.404 176.600 0.203 0.000 0.997 64 E CA 2.100 58.568 56.400 0.114 0.000 0.801 64 E CB -0.251 29.484 29.700 0.060 0.000 0.746 64 E HN 0.446 nan 8.360 nan 0.000 0.450 65 D N -0.605 119.872 120.400 0.128 0.000 2.104 65 D HA -0.139 4.502 4.640 0.001 0.000 0.194 65 D C 1.931 178.349 176.300 0.197 0.000 0.994 65 D CA 1.671 55.759 54.000 0.145 0.000 0.830 65 D CB -0.155 40.686 40.800 0.068 0.000 0.959 65 D HN 0.327 nan 8.370 nan 0.000 0.452 66 I N -0.674 119.988 120.570 0.153 0.000 2.315 66 I HA -0.160 4.011 4.170 0.001 0.000 0.248 66 I C 1.954 178.236 176.117 0.275 0.000 1.117 66 I CA 0.651 62.052 61.300 0.167 0.000 1.404 66 I CB -0.346 37.704 38.000 0.084 0.000 1.071 66 I HN 0.285 nan 8.210 nan 0.000 0.419 67 W N 1.807 123.189 121.300 0.136 0.000 2.355 67 W HA -0.234 4.426 4.660 0.001 0.000 0.309 67 W C 2.694 179.338 176.519 0.209 0.000 1.206 67 W CA 1.360 58.801 57.345 0.160 0.000 1.284 67 W CB -0.035 29.502 29.460 0.128 0.000 1.145 67 W HN 0.059 nan 8.180 nan 0.000 0.502 68 Q N -0.785 119.353 119.800 0.563 0.000 2.084 68 Q HA -0.264 4.077 4.340 0.001 0.000 0.202 68 Q C 1.964 178.122 176.000 0.263 0.000 0.978 68 Q CA 1.882 57.962 55.803 0.462 0.000 0.844 68 Q CB -1.442 27.539 28.738 0.405 0.000 0.898 68 Q HN 0.572 nan 8.270 nan 0.000 0.426 69 Y N 1.210 121.583 120.300 0.123 0.000 2.128 69 Y HA -0.233 4.318 4.550 0.001 0.000 0.284 69 Y C 2.185 178.095 175.900 0.018 0.000 1.154 69 Y CA 1.470 59.608 58.100 0.064 0.000 1.149 69 Y CB -0.125 38.370 38.460 0.058 0.000 0.976 69 Y HN -0.138 nan 8.280 nan 0.000 0.505 70 V N -0.548 119.420 119.914 0.090 0.000 2.548 70 V HA -0.237 3.883 4.120 0.001 0.000 0.249 70 V C 1.911 177.917 176.094 -0.148 0.000 1.055 70 V CA 1.914 64.191 62.300 -0.038 0.000 1.065 70 V CB -1.007 30.832 31.823 0.028 0.000 0.681 70 V HN 0.562 nan 8.190 nan 0.000 0.462 71 Y N 1.443 121.511 120.300 -0.386 0.000 2.176 71 Y HA -0.103 4.447 4.550 0.001 0.000 0.291 71 Y C 2.688 178.460 175.900 -0.213 0.000 1.122 71 Y CA 1.612 59.445 58.100 -0.446 0.000 1.128 71 Y CB -0.099 37.839 38.460 -0.869 0.000 1.005 71 Y HN 0.061 nan 8.280 nan 0.000 0.509 72 R N -0.585 119.821 120.500 -0.155 0.000 2.062 72 R HA 0.011 4.351 4.340 0.001 0.000 0.226 72 R C 2.581 178.749 176.300 -0.220 0.000 1.125 72 R CA 0.972 56.960 56.100 -0.188 0.000 0.966 72 R CB -0.999 29.309 30.300 0.014 0.000 0.861 72 R HN 0.460 nan 8.270 nan 0.000 0.433 73 G N 1.332 109.984 108.800 -0.247 0.000 2.485 73 G HA2 -0.293 3.668 3.960 0.001 0.000 0.221 73 G HA3 -0.293 3.668 3.960 0.001 0.000 0.221 73 G C 1.535 176.297 174.900 -0.230 0.000 1.115 73 G CA 0.853 45.762 45.100 -0.319 0.000 0.751 73 G HN 0.407 nan 8.290 nan 0.000 0.567 74 A N -1.217 121.487 122.820 -0.193 0.000 2.070 74 A HA 0.115 4.435 4.320 0.001 0.000 0.220 74 A C 1.525 179.068 177.584 -0.069 0.000 1.159 74 A CA 1.780 53.770 52.037 -0.078 0.000 0.656 74 A CB -0.357 18.644 19.000 0.001 0.000 0.800 74 A HN 0.965 nan 8.150 nan 0.000 0.453 75 Y N -3.187 116.890 120.300 -0.370 0.000 2.760 75 Y HA -0.329 4.221 4.550 0.001 0.000 0.484 75 Y C -0.133 175.409 175.900 -0.597 0.000 1.172 75 Y CA 1.860 59.618 58.100 -0.569 0.000 2.808 75 Y CB -1.596 36.373 38.460 -0.818 0.000 0.948 75 Y HN 0.423 nan 8.280 nan 0.000 0.551 76 W N 5.032 126.252 121.300 -0.133 0.000 2.422 76 W HA 0.537 5.197 4.660 0.001 0.000 0.349 76 W C 0.466 176.862 176.519 -0.206 0.000 1.062 76 W CA -0.440 56.799 57.345 -0.176 0.000 1.497 76 W CB 0.189 29.619 29.460 -0.050 0.000 1.407 76 W HN -0.059 nan 8.180 nan 0.000 0.393 77 R N 2.798 123.193 120.500 -0.175 0.000 2.560 77 R HA 0.664 5.005 4.340 0.001 0.000 0.270 77 R C 0.454 176.695 176.300 -0.097 0.000 1.074 77 R CA -0.828 55.102 56.100 -0.284 0.000 1.140 77 R CB 0.601 30.611 30.300 -0.482 0.000 1.073 77 R HN 0.498 nan 8.270 nan 0.000 0.527 78 R N -0.634 119.845 120.500 -0.035 0.000 3.824 78 R HA -0.160 4.181 4.340 0.001 0.000 0.502 78 R C -0.204 176.126 176.300 0.049 0.000 0.241 78 R CA 0.677 56.847 56.100 0.118 0.000 1.568 78 R CB -1.294 29.103 30.300 0.161 0.000 1.045 78 R HN 1.100 nan 8.270 nan 0.000 0.545 79 G N -1.044 107.791 108.800 0.059 0.000 2.576 79 G HA2 -0.008 3.953 3.960 0.001 0.000 0.686 79 G HA3 -0.008 3.953 3.960 0.001 0.000 0.686 79 G C -2.120 172.785 174.900 0.008 0.000 1.242 79 G CA -0.472 44.642 45.100 0.024 0.000 0.819 79 G HN 0.421 nan 8.290 nan 0.000 0.655 80 P HA -0.076 nan 4.420 nan 0.000 0.216 80 P C 2.012 179.292 177.300 -0.033 0.000 1.153 80 P CA 1.878 64.985 63.100 0.012 0.000 0.848 80 P CB 0.127 31.843 31.700 0.027 0.000 0.787 81 V N 0.592 120.463 119.914 -0.071 0.000 2.270 81 V HA -0.192 3.928 4.120 0.001 0.000 0.245 81 V C 2.732 178.610 176.094 -0.360 0.000 1.043 81 V CA 2.715 64.926 62.300 -0.147 0.000 1.014 81 V CB -1.995 29.766 31.823 -0.104 0.000 0.645 81 V HN 0.168 nan 8.190 nan 0.000 0.447 82 T N 0.096 114.396 114.554 -0.423 0.000 2.684 82 T HA -0.201 4.149 4.350 0.001 0.000 0.267 82 T C 1.911 176.429 174.700 -0.304 0.000 1.036 82 T CA 1.644 63.393 62.100 -0.584 0.000 1.148 82 T CB -0.311 68.403 68.868 -0.257 0.000 0.863 82 T HN 0.184 nan 8.240 nan 0.000 0.436 83 M N 0.568 120.093 119.600 -0.125 0.000 2.319 83 M HA 0.131 4.612 4.480 0.001 0.000 0.265 83 M C 2.252 178.548 176.300 -0.006 0.000 1.068 83 M CA 1.086 56.370 55.300 -0.026 0.000 1.118 83 M CB -1.028 31.602 32.600 0.050 0.000 1.395 83 M HN 0.036 nan 8.290 nan 0.000 0.435 84 R N 0.563 121.043 120.500 -0.033 0.000 2.075 84 R HA 0.038 4.379 4.340 0.001 0.000 0.232 84 R C 2.264 178.571 176.300 0.012 0.000 1.126 84 R CA 1.688 57.794 56.100 0.011 0.000 0.963 84 R CB -0.701 29.604 30.300 0.008 0.000 0.858 84 R HN 0.383 nan 8.270 nan 0.000 0.435 85 A N 0.212 122.995 122.820 -0.062 0.000 1.898 85 A HA -0.105 4.216 4.320 0.001 0.000 0.216 85 A C 2.150 179.763 177.584 0.050 0.000 1.181 85 A CA 1.369 53.408 52.037 0.002 0.000 0.620 85 A CB -0.524 18.447 19.000 -0.047 0.000 0.819 85 A HN 0.281 nan 8.150 nan 0.000 0.442 86 I N -0.374 120.196 120.570 0.000 0.000 2.252 86 I HA -0.235 3.936 4.170 0.001 0.000 0.245 86 I C 2.971 179.156 176.117 0.115 0.000 1.102 86 I CA 0.916 62.216 61.300 -0.001 0.000 1.385 86 I CB -0.396 37.511 38.000 -0.155 0.000 1.064 86 I HN 0.358 nan 8.210 nan 0.000 0.414 87 A N 1.025 123.927 122.820 0.136 0.000 1.883 87 A HA -0.199 4.122 4.320 0.001 0.000 0.217 87 A C 2.579 180.273 177.584 0.182 0.000 1.186 87 A CA 1.984 54.135 52.037 0.190 0.000 0.624 87 A CB -0.892 18.196 19.000 0.146 0.000 0.822 87 A HN 0.424 nan 8.150 nan 0.000 0.444 88 A N -0.635 122.272 122.820 0.144 0.000 1.908 88 A HA -0.045 4.276 4.320 0.001 0.000 0.218 88 A C 2.251 179.938 177.584 0.171 0.000 1.181 88 A CA 1.971 54.098 52.037 0.149 0.000 0.627 88 A CB -0.969 18.109 19.000 0.130 0.000 0.818 88 A HN 0.426 nan 8.150 nan 0.000 0.445 89 V N 0.207 120.219 119.914 0.164 0.000 2.358 89 V HA -0.242 3.879 4.120 0.001 0.000 0.246 89 V C 2.313 178.524 176.094 0.195 0.000 1.047 89 V CA 2.441 64.839 62.300 0.163 0.000 1.035 89 V CB -0.815 31.094 31.823 0.144 0.000 0.658 89 V HN 0.710 nan 8.190 nan 0.000 0.452 90 D N -0.497 120.058 120.400 0.259 0.000 2.117 90 D HA -0.190 4.451 4.640 0.001 0.000 0.197 90 D C 2.208 178.743 176.300 0.391 0.000 0.987 90 D CA 1.545 55.757 54.000 0.354 0.000 0.829 90 D CB -0.106 40.994 40.800 0.500 0.000 0.961 90 D HN 0.326 nan 8.370 nan 0.000 0.460 91 M N -0.109 119.693 119.600 0.337 0.000 2.086 91 M HA -0.114 4.366 4.480 0.001 0.000 0.261 91 M C 2.350 178.865 176.300 0.358 0.000 1.067 91 M CA 1.482 56.995 55.300 0.356 0.000 1.116 91 M CB -0.243 32.513 32.600 0.258 0.000 1.348 91 M HN 0.115 nan 8.290 nan 0.000 0.407 92 A N 0.456 123.439 122.820 0.272 0.000 1.933 92 A HA -0.119 4.202 4.320 0.001 0.000 0.218 92 A C 2.074 179.742 177.584 0.140 0.000 1.175 92 A CA 1.340 53.508 52.037 0.219 0.000 0.628 92 A CB -0.873 18.240 19.000 0.188 0.000 0.814 92 A HN 0.461 nan 8.150 nan 0.000 0.444 93 L N -2.960 118.328 121.223 0.107 0.000 2.056 93 L HA -0.169 4.171 4.340 0.001 0.000 0.207 93 L C 2.561 179.386 176.870 -0.074 0.000 1.078 93 L CA 1.133 55.959 54.840 -0.023 0.000 0.749 93 L CB -0.527 41.472 42.059 -0.099 0.000 0.901 93 L HN 0.592 nan 8.230 nan 0.000 0.433 94 W N 0.644 121.977 121.300 0.055 0.000 2.402 94 W HA -0.192 4.468 4.660 0.001 0.000 0.286 94 W C 2.348 178.846 176.519 -0.035 0.000 1.221 94 W CA 0.945 58.300 57.345 0.017 0.000 1.257 94 W CB -0.087 29.401 29.460 0.046 0.000 1.120 94 W HN 0.212 nan 8.180 nan 0.000 0.551 95 D N 0.311 120.813 120.400 0.171 0.000 2.117 95 D HA -0.170 4.471 4.640 0.001 0.000 0.198 95 D C 1.900 178.141 176.300 -0.097 0.000 0.982 95 D CA 1.450 55.394 54.000 -0.092 0.000 0.828 95 D CB -0.293 40.347 40.800 -0.266 0.000 0.967 95 D HN 0.094 nan 8.370 nan 0.000 0.464 96 I N 0.001 120.541 120.570 -0.050 0.000 2.252 96 I HA -0.195 3.975 4.170 0.001 0.000 0.245 96 I C 2.471 178.546 176.117 -0.070 0.000 1.102 96 I CA 0.863 62.121 61.300 -0.071 0.000 1.385 96 I CB -0.188 37.784 38.000 -0.046 0.000 1.064 96 I HN 0.014 nan 8.210 nan 0.000 0.414 97 K N 1.230 121.592 120.400 -0.063 0.000 2.097 97 K HA -0.153 4.168 4.320 0.001 0.000 0.205 97 K C 2.175 178.767 176.600 -0.014 0.000 1.050 97 K CA 1.370 57.619 56.287 -0.063 0.000 0.938 97 K CB -0.058 32.365 32.500 -0.129 0.000 0.718 97 K HN 0.280 nan 8.250 nan 0.000 0.442 98 A N 1.323 124.152 122.820 0.016 0.000 1.930 98 A HA -0.148 4.172 4.320 0.001 0.000 0.217 98 A C 1.851 179.401 177.584 -0.057 0.000 1.175 98 A CA 1.463 53.490 52.037 -0.016 0.000 0.627 98 A CB -0.272 18.703 19.000 -0.042 0.000 0.815 98 A HN 0.273 nan 8.150 nan 0.000 0.443 99 K N -0.850 119.502 120.400 -0.080 0.000 2.025 99 K HA -0.038 4.283 4.320 0.001 0.000 0.207 99 K C 2.035 178.592 176.600 -0.071 0.000 1.049 99 K CA 1.671 57.903 56.287 -0.093 0.000 0.933 99 K CB -0.281 32.135 32.500 -0.139 0.000 0.714 99 K HN 0.475 nan 8.250 nan 0.000 0.438 100 M N 0.148 119.709 119.600 -0.065 0.000 2.279 100 M HA -0.114 4.367 4.480 0.001 0.000 0.264 100 M C 2.097 178.372 176.300 -0.041 0.000 1.062 100 M CA 1.276 56.545 55.300 -0.052 0.000 1.099 100 M CB -0.088 32.481 32.600 -0.052 0.000 1.394 100 M HN 0.170 nan 8.290 nan 0.000 0.426 101 A N -0.309 122.487 122.820 -0.039 0.000 2.178 101 A HA 0.349 4.669 4.320 0.001 0.000 0.211 101 A C 1.627 179.190 177.584 -0.035 0.000 1.157 101 A CA 0.747 52.764 52.037 -0.032 0.000 0.780 101 A CB -0.682 18.302 19.000 -0.026 0.000 0.828 101 A HN 0.606 nan 8.150 nan 0.000 0.476 102 G N -1.089 107.687 108.800 -0.040 0.000 2.221 102 G HA2 -0.253 3.707 3.960 0.001 0.000 0.265 102 G HA3 -0.253 3.707 3.960 0.001 0.000 0.265 102 G C -0.048 174.829 174.900 -0.039 0.000 1.041 102 G CA 0.831 45.910 45.100 -0.036 0.000 0.807 102 G HN 0.489 nan 8.290 nan 0.000 0.502 103 M N 0.077 119.644 119.600 -0.055 0.000 2.550 103 M HA 0.495 4.976 4.480 0.001 0.000 0.292 103 M C -2.521 173.715 176.300 -0.107 0.000 1.221 103 M CA -2.328 52.922 55.300 -0.082 0.000 0.873 103 M CB 2.882 35.416 32.600 -0.110 0.000 1.727 103 M HN -0.084 nan 8.290 nan 0.000 0.459 104 P HA 0.037 nan 4.420 nan 0.000 0.272 104 P C 0.403 177.535 177.300 -0.281 0.000 1.223 104 P CA -0.378 62.668 63.100 -0.091 0.000 0.784 104 P CB 0.936 32.686 31.700 0.084 0.000 0.923 105 L N 4.234 125.211 121.223 -0.410 0.000 2.021 105 L HA -0.250 4.090 4.340 0.001 0.000 0.215 105 L C 2.590 179.343 176.870 -0.195 0.000 1.074 105 L CA 2.098 56.719 54.840 -0.366 0.000 0.760 105 L CB -2.107 39.639 42.059 -0.522 0.000 0.889 105 L HN 0.470 nan 8.230 nan 0.000 0.433 106 Y N -1.539 118.839 120.300 0.129 0.000 2.298 106 Y HA -0.217 4.333 4.550 0.001 0.000 0.287 106 Y C 2.191 178.114 175.900 0.039 0.000 1.164 106 Y CA 1.343 59.534 58.100 0.151 0.000 1.229 106 Y CB -1.220 37.407 38.460 0.278 0.000 0.977 106 Y HN 0.288 nan 8.280 nan 0.000 0.538 107 Q N 0.507 119.979 119.800 -0.546 0.000 2.119 107 Q HA -0.084 4.256 4.340 0.001 0.000 0.201 107 Q C 2.167 178.065 176.000 -0.170 0.000 0.972 107 Q CA 1.353 56.954 55.803 -0.336 0.000 0.847 107 Q CB -0.327 28.175 28.738 -0.393 0.000 0.903 107 Q HN 0.547 nan 8.270 nan 0.000 0.433 108 L N 0.030 121.148 121.223 -0.176 0.000 2.156 108 L HA -0.102 4.239 4.340 0.001 0.000 0.208 108 L C 2.210 178.933 176.870 -0.245 0.000 1.095 108 L CA 1.026 55.794 54.840 -0.120 0.000 0.770 108 L CB -0.569 41.492 42.059 0.004 0.000 0.914 108 L HN 0.123 nan 8.230 nan 0.000 0.439 109 L N -1.083 119.893 121.223 -0.410 0.000 2.376 109 L HA 0.063 4.404 4.340 0.001 0.000 0.219 109 L C 1.446 177.740 176.870 -0.960 0.000 1.133 109 L CA 0.979 55.329 54.840 -0.816 0.000 0.816 109 L CB -0.447 41.045 42.059 -0.945 0.000 0.933 109 L HN 0.523 nan 8.230 nan 0.000 0.449 110 G N -1.478 107.078 108.800 -0.407 0.000 2.834 110 G HA2 0.199 4.160 3.960 0.001 0.000 0.217 110 G HA3 0.199 4.160 3.960 0.001 0.000 0.217 110 G C 0.450 175.469 174.900 0.197 0.000 0.974 110 G CA -0.332 44.715 45.100 -0.088 0.000 0.826 110 G HN 0.637 nan 8.290 nan 0.000 0.584 111 G N -0.510 108.415 108.800 0.208 0.000 2.756 111 G HA2 0.142 4.102 3.960 0.001 0.000 0.678 111 G HA3 0.142 4.102 3.960 0.001 0.000 0.678 111 G C -0.188 174.973 174.900 0.436 0.000 1.349 111 G CA 0.203 45.494 45.100 0.318 0.000 0.847 111 G HN 1.057 nan 8.290 nan 0.000 0.548 112 R N -0.006 120.707 120.500 0.355 0.000 2.442 112 R HA 0.522 4.862 4.340 0.001 0.000 0.291 112 R C 1.047 177.362 176.300 0.025 0.000 1.069 112 R CA 0.439 56.597 56.100 0.097 0.000 1.022 112 R CB 0.295 30.601 30.300 0.010 0.000 0.976 112 R HN 0.453 nan 8.270 nan 0.000 0.443 113 S N 3.883 119.537 115.700 -0.077 0.000 2.505 113 S HA 0.116 4.586 4.470 0.001 0.000 0.216 113 S C -0.181 174.340 174.600 -0.132 0.000 1.018 113 S CA -0.156 57.974 58.200 -0.115 0.000 0.911 113 S CB 0.267 63.337 63.200 -0.217 0.000 0.818 113 S HN 0.748 nan 8.310 nan 0.000 0.497 114 R N -0.044 120.350 120.500 -0.177 0.000 2.766 114 R HA 0.488 4.829 4.340 0.001 0.000 0.270 114 R C -1.087 175.098 176.300 -0.190 0.000 1.035 114 R CA -0.732 55.263 56.100 -0.176 0.000 0.911 114 R CB 0.431 30.593 30.300 -0.231 0.000 1.243 114 R HN -0.187 nan 8.270 nan 0.000 0.460 115 D N 0.466 120.780 120.400 -0.143 0.000 2.297 115 D HA 0.073 4.714 4.640 0.001 0.000 0.233 115 D C 0.799 176.994 176.300 -0.174 0.000 1.056 115 D CA 1.068 55.023 54.000 -0.075 0.000 0.938 115 D CB -0.410 40.409 40.800 0.032 0.000 1.048 115 D HN 0.591 nan 8.370 nan 0.000 0.442 116 G N 0.373 109.008 108.800 -0.275 0.000 2.451 116 G HA2 0.478 4.438 3.960 0.001 0.000 0.303 116 G HA3 0.478 4.438 3.960 0.001 0.000 0.303 116 G C -0.336 174.131 174.900 -0.721 0.000 1.166 116 G CA -0.355 44.244 45.100 -0.835 0.000 0.884 116 G HN 0.047 nan 8.290 nan 0.000 0.514 117 I N 1.782 121.830 120.570 -0.869 0.000 2.330 117 I HA 0.212 4.383 4.170 0.001 0.000 0.286 117 I C 0.480 176.383 176.117 -0.356 0.000 1.025 117 I CA -0.673 60.229 61.300 -0.663 0.000 1.197 117 I CB 1.080 38.691 38.000 -0.650 0.000 1.358 117 I HN 0.499 nan 8.210 nan 0.000 0.467 118 M N 7.971 127.538 119.600 -0.055 0.000 2.239 118 M HA 0.305 4.786 4.480 0.001 0.000 0.348 118 M C -0.323 176.015 176.300 0.063 0.000 1.239 118 M CA 0.199 55.507 55.300 0.014 0.000 1.114 118 M CB 0.602 33.253 32.600 0.084 0.000 1.641 118 M HN 0.496 nan 8.290 nan 0.000 0.453 119 V N 3.412 123.331 119.914 0.009 0.000 3.181 119 V HA 0.797 4.917 4.120 0.001 0.000 0.314 119 V C -1.480 174.684 176.094 0.118 0.000 1.173 119 V CA -0.842 61.483 62.300 0.042 0.000 1.052 119 V CB 1.786 33.666 31.823 0.095 0.000 1.123 119 V HN 0.897 nan 8.190 nan 0.000 0.454 120 Y N -0.646 119.693 120.300 0.065 0.000 2.512 120 Y HA 0.979 5.530 4.550 0.001 0.000 0.348 120 Y C 0.020 175.969 175.900 0.082 0.000 0.990 120 Y CA -0.645 57.452 58.100 -0.006 0.000 1.033 120 Y CB 1.388 39.640 38.460 -0.346 0.000 1.259 120 Y HN 1.041 nan 8.280 nan 0.000 0.461 121 G N 0.451 109.281 108.800 0.050 0.000 2.521 121 G HA2 0.448 4.408 3.960 0.001 0.000 0.323 121 G HA3 0.448 4.408 3.960 0.001 0.000 0.323 121 G C -1.799 172.777 174.900 -0.540 0.000 1.211 121 G CA -1.012 43.840 45.100 -0.413 0.000 0.979 121 G HN 0.763 nan 8.290 nan 0.000 0.490 122 H N -0.244 118.371 119.070 -0.758 0.000 2.690 122 H HA 0.573 5.129 4.556 0.001 0.000 0.280 122 H C 0.319 175.335 175.328 -0.520 0.000 1.138 122 H CA -0.108 55.671 56.048 -0.447 0.000 1.241 122 H CB 1.006 30.660 29.762 -0.182 0.000 1.394 122 H HN 0.614 nan 8.280 nan 0.000 0.489 123 A N 4.452 127.014 122.820 -0.430 0.000 2.260 123 A HA 0.498 4.819 4.320 0.001 0.000 0.308 123 A C -0.047 177.508 177.584 -0.048 0.000 1.254 123 A CA -0.654 51.275 52.037 -0.180 0.000 0.874 123 A CB 0.228 19.117 19.000 -0.185 0.000 1.153 123 A HN 0.941 nan 8.150 nan 0.000 0.527 124 N N 1.194 119.912 118.700 0.030 0.000 2.732 124 N HA 0.774 5.515 4.740 0.001 0.000 0.259 124 N C -0.432 175.106 175.510 0.046 0.000 1.402 124 N CA -0.610 52.463 53.050 0.038 0.000 0.829 124 N CB 2.013 40.534 38.487 0.056 0.000 1.495 124 N HN 0.829 nan 8.380 nan 0.000 0.511 125 G N -0.932 107.897 108.800 0.048 0.000 2.523 125 G HA2 0.308 4.268 3.960 0.001 0.000 0.291 125 G HA3 0.308 4.268 3.960 0.001 0.000 0.291 125 G C -0.349 174.585 174.900 0.057 0.000 1.450 125 G CA -0.536 44.592 45.100 0.046 0.000 0.790 125 G HN 0.407 nan 8.290 nan 0.000 0.496 126 S N -0.341 115.387 115.700 0.047 0.000 2.447 126 S HA 0.082 4.553 4.470 0.001 0.000 0.233 126 S C 0.567 175.202 174.600 0.059 0.000 1.006 126 S CA 1.725 59.951 58.200 0.044 0.000 0.957 126 S CB -0.293 62.923 63.200 0.026 0.000 0.773 126 S HN 0.909 nan 8.310 nan 0.000 0.507 127 D N -1.584 118.867 120.400 0.085 0.000 2.677 127 D HA 0.312 4.952 4.640 0.001 0.000 0.298 127 D C 0.715 177.091 176.300 0.126 0.000 1.250 127 D CA -0.821 53.276 54.000 0.162 0.000 0.888 127 D CB -0.201 40.679 40.800 0.134 0.000 1.397 127 D HN -0.034 nan 8.370 nan 0.000 0.461 128 I N 0.440 121.085 120.570 0.125 0.000 2.127 128 I HA -0.248 3.923 4.170 0.001 0.000 0.241 128 I C 2.554 178.640 176.117 -0.051 0.000 1.075 128 I CA 2.061 63.325 61.300 -0.060 0.000 1.334 128 I CB -0.526 37.348 38.000 -0.209 0.000 1.040 128 I HN 0.600 nan 8.210 nan 0.000 0.405 129 A N 0.203 123.010 122.820 -0.022 0.000 1.892 129 A HA -0.321 3.999 4.320 0.001 0.000 0.218 129 A C 2.314 179.894 177.584 -0.006 0.000 1.188 129 A CA 2.323 54.347 52.037 -0.022 0.000 0.631 129 A CB -0.803 18.192 19.000 -0.009 0.000 0.822 129 A HN 0.525 nan 8.150 nan 0.000 0.447 130 E N -1.209 118.997 120.200 0.010 0.000 2.077 130 E HA -0.146 4.205 4.350 0.001 0.000 0.193 130 E C 2.044 178.655 176.600 0.018 0.000 0.989 130 E CA 1.580 57.990 56.400 0.016 0.000 0.800 130 E CB -0.116 29.598 29.700 0.023 0.000 0.746 130 E HN 0.597 nan 8.360 nan 0.000 0.452 131 T N 0.288 114.847 114.554 0.007 0.000 2.746 131 T HA -0.117 4.233 4.350 0.001 0.000 0.267 131 T C 1.894 176.589 174.700 -0.007 0.000 1.039 131 T CA 1.145 63.239 62.100 -0.009 0.000 1.142 131 T CB -0.120 68.719 68.868 -0.049 0.000 0.866 131 T HN 0.020 nan 8.240 nan 0.000 0.444 132 V N 1.414 121.321 119.914 -0.011 0.000 2.407 132 V HA -0.148 3.972 4.120 0.001 0.000 0.248 132 V C 2.508 178.690 176.094 0.146 0.000 1.055 132 V CA 1.701 64.032 62.300 0.052 0.000 1.049 132 V CB -0.507 31.301 31.823 -0.025 0.000 0.662 132 V HN 0.560 nan 8.190 nan 0.000 0.455 133 E N 0.182 120.433 120.200 0.085 0.000 2.106 133 E HA -0.176 4.175 4.350 0.001 0.000 0.192 133 E C 2.241 178.906 176.600 0.109 0.000 0.984 133 E CA 1.132 57.591 56.400 0.099 0.000 0.806 133 E CB -0.128 29.599 29.700 0.046 0.000 0.750 133 E HN 0.573 nan 8.360 nan 0.000 0.458 134 A N 0.573 123.448 122.820 0.093 0.000 1.902 134 A HA -0.125 4.195 4.320 0.001 0.000 0.217 134 A C 2.382 180.077 177.584 0.185 0.000 1.181 134 A CA 1.352 53.476 52.037 0.145 0.000 0.623 134 A CB -0.655 18.417 19.000 0.120 0.000 0.818 134 A HN 0.213 nan 8.150 nan 0.000 0.443 135 V N 0.030 119.976 119.914 0.053 0.000 2.343 135 V HA -0.195 3.925 4.120 0.001 0.000 0.247 135 V C 2.817 178.757 176.094 -0.257 0.000 1.051 135 V CA 1.966 64.205 62.300 -0.101 0.000 1.036 135 V CB -1.480 30.232 31.823 -0.185 0.000 0.654 135 V HN 0.616 nan 8.190 nan 0.000 0.451 136 G N -0.954 107.695 108.800 -0.252 0.000 2.450 136 G HA2 -0.349 3.611 3.960 0.001 0.000 0.220 136 G HA3 -0.349 3.611 3.960 0.001 0.000 0.220 136 G C 1.430 176.287 174.900 -0.071 0.000 1.130 136 G CA 1.284 46.216 45.100 -0.280 0.000 0.760 136 G HN 0.668 nan 8.290 nan 0.000 0.557 137 H N -0.561 118.467 119.070 -0.070 0.000 2.326 137 H HA -0.047 4.509 4.556 0.001 0.000 0.301 137 H C 2.129 177.363 175.328 -0.157 0.000 1.081 137 H CA 1.398 57.384 56.048 -0.103 0.000 1.334 137 H CB -0.354 29.329 29.762 -0.133 0.000 1.385 137 H HN 0.404 nan 8.280 nan 0.000 0.504 138 Y N -0.121 119.998 120.300 -0.301 0.000 2.293 138 Y HA -0.086 4.465 4.550 0.001 0.000 0.291 138 Y C 2.608 178.432 175.900 -0.128 0.000 1.137 138 Y CA 1.265 59.144 58.100 -0.368 0.000 1.202 138 Y CB -0.136 38.035 38.460 -0.483 0.000 0.990 138 Y HN 0.226 nan 8.280 nan 0.000 0.537 139 I N -0.245 120.282 120.570 -0.071 0.000 2.226 139 I HA -0.302 3.868 4.170 0.001 0.000 0.245 139 I C 1.685 177.798 176.117 -0.007 0.000 1.100 139 I CA 1.367 62.613 61.300 -0.090 0.000 1.374 139 I CB -0.360 37.414 38.000 -0.378 0.000 1.057 139 I HN 0.191 nan 8.210 nan 0.000 0.413 140 D N 0.695 121.064 120.400 -0.053 0.000 2.221 140 D HA -0.161 4.480 4.640 0.001 0.000 0.204 140 D C 2.025 178.325 176.300 -0.000 0.000 0.982 140 D CA 1.331 55.323 54.000 -0.014 0.000 0.857 140 D CB -0.102 40.696 40.800 -0.004 0.000 0.934 140 D HN 0.380 nan 8.370 nan 0.000 0.475 141 M N -0.923 118.667 119.600 -0.015 0.000 2.561 141 M HA 0.149 4.630 4.480 0.001 0.000 0.238 141 M C 1.053 177.477 176.300 0.206 0.000 1.131 141 M CA 0.405 55.760 55.300 0.091 0.000 1.046 141 M CB 0.728 33.372 32.600 0.073 0.000 1.532 141 M HN 0.075 nan 8.290 nan 0.000 0.497 142 G N -0.042 108.862 108.800 0.174 0.000 2.157 142 G HA2 -0.262 3.698 3.960 0.001 0.000 0.239 142 G HA3 -0.262 3.698 3.960 0.001 0.000 0.239 142 G C -0.323 174.656 174.900 0.131 0.000 0.982 142 G CA -0.532 44.640 45.100 0.119 0.000 0.650 142 G HN 0.426 nan 8.290 nan 0.000 0.527 143 Y N 1.011 121.400 120.300 0.148 0.000 2.442 143 Y HA 0.382 4.932 4.550 0.001 0.000 0.330 143 Y C 1.852 177.826 175.900 0.122 0.000 1.129 143 Y CA 0.616 58.821 58.100 0.174 0.000 1.365 143 Y CB 0.873 39.460 38.460 0.211 0.000 1.233 143 Y HN 0.138 nan 8.280 nan 0.000 0.529 144 K N 2.297 122.824 120.400 0.211 0.000 2.314 144 K HA 0.345 4.666 4.320 0.001 0.000 0.198 144 K C 0.167 176.889 176.600 0.203 0.000 1.045 144 K CA 0.643 57.037 56.287 0.179 0.000 0.988 144 K CB 0.402 32.987 32.500 0.142 0.000 0.783 144 K HN 0.539 nan 8.250 nan 0.000 0.484 145 A N 1.245 124.169 122.820 0.174 0.000 2.422 145 A HA 0.659 4.980 4.320 0.001 0.000 0.302 145 A C -1.354 176.240 177.584 0.017 0.000 1.041 145 A CA -0.775 51.280 52.037 0.029 0.000 0.708 145 A CB 0.944 19.788 19.000 -0.261 0.000 1.257 145 A HN 0.078 nan 8.150 nan 0.000 0.414 146 I N 0.873 121.378 120.570 -0.108 0.000 2.569 146 I HA 0.494 4.664 4.170 0.001 0.000 0.290 146 I C 0.085 176.050 176.117 -0.253 0.000 1.088 146 I CA -0.342 60.840 61.300 -0.197 0.000 1.047 146 I CB 2.116 39.982 38.000 -0.222 0.000 1.237 146 I HN 0.731 nan 8.210 nan 0.000 0.421 147 R N 4.109 124.420 120.500 -0.315 0.000 2.254 147 R HA 0.831 5.172 4.340 0.001 0.000 0.318 147 R C -0.868 175.326 176.300 -0.176 0.000 1.031 147 R CA -0.446 55.475 56.100 -0.299 0.000 0.905 147 R CB 1.042 31.089 30.300 -0.422 0.000 1.050 147 R HN 0.851 nan 8.270 nan 0.000 0.456 148 A N 5.092 127.915 122.820 0.006 0.000 2.273 148 A HA 0.360 4.681 4.320 0.001 0.000 0.315 148 A C -1.072 176.588 177.584 0.126 0.000 1.256 148 A CA -0.758 51.269 52.037 -0.017 0.000 0.851 148 A CB 1.386 20.287 19.000 -0.165 0.000 1.172 148 A HN 0.629 nan 8.150 nan 0.000 0.508 149 Q N 0.891 120.732 119.800 0.068 0.000 2.353 149 Q HA 0.618 4.959 4.340 0.001 0.000 0.268 149 Q C -0.707 175.357 176.000 0.107 0.000 1.045 149 Q CA -0.285 55.606 55.803 0.145 0.000 0.811 149 Q CB 2.169 30.954 28.738 0.077 0.000 1.305 149 Q HN 0.687 nan 8.270 nan 0.000 0.447 150 T N -0.054 114.600 114.554 0.165 0.000 2.906 150 T HA 0.727 5.077 4.350 0.001 0.000 0.295 150 T C -0.340 174.476 174.700 0.194 0.000 1.061 150 T CA -0.407 61.785 62.100 0.153 0.000 1.000 150 T CB 1.420 70.382 68.868 0.156 0.000 1.103 150 T HN 0.654 nan 8.240 nan 0.000 0.486 151 G N 1.261 110.147 108.800 0.144 0.000 2.476 151 G HA2 0.532 4.492 3.960 0.001 0.000 0.269 151 G HA3 0.532 4.492 3.960 0.001 0.000 0.269 151 G C -0.786 174.125 174.900 0.018 0.000 1.195 151 G CA -0.364 44.793 45.100 0.095 0.000 0.843 151 G HN 0.731 nan 8.290 nan 0.000 0.545 152 V N 3.264 123.135 119.914 -0.071 0.000 2.328 152 V HA 0.237 4.357 4.120 0.001 0.000 0.278 152 V C -1.984 173.895 176.094 -0.358 0.000 1.021 152 V CA -1.393 60.700 62.300 -0.344 0.000 0.838 152 V CB 1.630 33.326 31.823 -0.212 0.000 0.999 152 V HN 0.563 nan 8.190 nan 0.000 0.447 153 P HA 0.286 nan 4.420 nan 0.000 0.262 153 P C 0.915 178.070 177.300 -0.241 0.000 1.199 153 P CA 1.083 64.003 63.100 -0.299 0.000 0.763 153 P CB 0.575 32.095 31.700 -0.300 0.000 0.790 154 G N 2.267 110.972 108.800 -0.159 0.000 2.192 154 G HA2 -0.146 3.814 3.960 0.001 0.000 0.193 154 G HA3 -0.146 3.814 3.960 0.001 0.000 0.193 154 G C 0.053 174.876 174.900 -0.128 0.000 0.999 154 G CA -0.470 44.549 45.100 -0.135 0.000 0.659 154 G HN 0.444 nan 8.290 nan 0.000 0.503 174 S N 0.131 115.864 115.700 0.055 0.000 2.420 174 S HA 0.158 4.629 4.470 0.001 0.000 0.237 174 S C 0.659 175.400 174.600 0.235 0.000 1.023 174 S CA 1.501 59.760 58.200 0.098 0.000 0.991 174 S CB -0.428 62.802 63.200 0.049 0.000 0.792 174 S HN 0.565 nan 8.310 nan 0.000 0.488 175 L N 0.291 121.595 121.223 0.134 0.000 2.376 175 L HA 0.488 4.829 4.340 0.001 0.000 0.258 175 L C -2.968 173.846 176.870 -0.092 0.000 1.013 175 L CA -2.839 51.978 54.840 -0.038 0.000 0.822 175 L CB 2.117 44.114 42.059 -0.104 0.000 1.388 175 L HN -0.200 nan 8.230 nan 0.000 0.413 176 P HA 0.008 nan 4.420 nan 0.000 0.260 176 P C -0.587 176.631 177.300 -0.137 0.000 1.207 176 P CA -0.045 62.941 63.100 -0.190 0.000 0.780 176 P CB 0.301 31.846 31.700 -0.259 0.000 0.789 177 S N 2.329 117.958 115.700 -0.117 0.000 2.579 177 S HA 0.283 4.753 4.470 0.001 0.000 0.275 177 S C 0.133 174.683 174.600 -0.083 0.000 1.345 177 S CA -0.683 57.466 58.200 -0.085 0.000 1.031 177 S CB 0.492 63.648 63.200 -0.073 0.000 0.892 177 S HN 0.142 nan 8.310 nan 0.000 0.529 178 V N 2.580 122.475 119.914 -0.032 0.000 2.398 178 V HA 0.614 4.735 4.120 0.001 0.000 0.286 178 V C 0.535 176.662 176.094 0.054 0.000 1.026 178 V CA -0.503 61.803 62.300 0.009 0.000 0.868 178 V CB 1.199 33.032 31.823 0.016 0.000 0.982 178 V HN 1.147 nan 8.190 nan 0.000 0.443 179 T N 1.594 116.218 114.554 0.116 0.000 2.856 179 T HA 0.762 5.112 4.350 0.001 0.000 0.283 179 T C 0.202 175.025 174.700 0.205 0.000 1.008 179 T CA -0.351 61.853 62.100 0.174 0.000 0.997 179 T CB 1.740 70.771 68.868 0.272 0.000 0.992 179 T HN 0.867 nan 8.240 nan 0.000 0.454 180 G N 1.421 110.328 108.800 0.179 0.000 2.528 180 G HA2 0.556 4.517 3.960 0.001 0.000 0.289 180 G HA3 0.556 4.517 3.960 0.001 0.000 0.289 180 G C -1.460 173.618 174.900 0.297 0.000 1.192 180 G CA -0.934 44.273 45.100 0.178 0.000 0.921 180 G HN 0.847 nan 8.290 nan 0.000 0.512 181 W N 0.503 121.795 121.300 -0.014 0.000 3.479 181 W HA 0.469 5.129 4.660 0.001 0.000 0.304 181 W C -2.439 174.000 176.519 -0.132 0.000 1.243 181 W CA -0.627 56.687 57.345 -0.052 0.000 1.202 181 W CB 2.247 31.698 29.460 -0.017 0.000 1.346 181 W HN 0.608 nan 8.180 nan 0.000 0.539 182 D N 2.207 121.909 120.400 -1.163 0.000 2.763 182 D HA 0.292 4.932 4.640 0.001 0.000 0.235 182 D C 0.529 176.123 176.300 -1.177 0.000 1.334 182 D CA -0.128 53.342 54.000 -0.883 0.000 0.950 182 D CB 2.214 42.721 40.800 -0.489 0.000 1.433 182 D HN 0.141 nan 8.370 nan 0.000 0.580 183 T N 1.938 116.047 114.554 -0.742 0.000 2.708 183 T HA -0.159 4.192 4.350 0.001 0.000 0.266 183 T C 1.788 176.397 174.700 -0.152 0.000 1.037 183 T CA 1.009 62.926 62.100 -0.305 0.000 1.146 183 T CB -0.112 68.794 68.868 0.065 0.000 0.865 183 T HN 0.278 nan 8.240 nan 0.000 0.435 184 R N 1.849 122.262 120.500 -0.144 0.000 2.096 184 R HA -0.053 4.288 4.340 0.001 0.000 0.240 184 R C 2.079 178.327 176.300 -0.087 0.000 1.139 184 R CA 1.714 57.770 56.100 -0.074 0.000 0.952 184 R CB -0.522 29.732 30.300 -0.078 0.000 0.854 184 R HN 0.373 nan 8.270 nan 0.000 0.436 185 K N -0.410 119.881 120.400 -0.182 0.000 2.057 185 K HA -0.058 4.263 4.320 0.001 0.000 0.207 185 K C 2.079 178.620 176.600 -0.098 0.000 1.049 185 K CA 1.539 57.729 56.287 -0.161 0.000 0.931 185 K CB -0.253 32.097 32.500 -0.249 0.000 0.714 185 K HN 0.293 nan 8.250 nan 0.000 0.440 186 A N 1.354 124.071 122.820 -0.173 0.000 1.930 186 A HA -0.101 4.220 4.320 0.001 0.000 0.217 186 A C 2.099 179.807 177.584 0.207 0.000 1.175 186 A CA 1.133 53.194 52.037 0.039 0.000 0.627 186 A CB -0.573 18.442 19.000 0.026 0.000 0.815 186 A HN 0.156 nan 8.150 nan 0.000 0.443 187 L N -0.169 121.162 121.223 0.179 0.000 2.131 187 L HA -0.173 4.168 4.340 0.001 0.000 0.210 187 L C 1.935 178.871 176.870 0.110 0.000 1.092 187 L CA 0.977 55.912 54.840 0.159 0.000 0.759 187 L CB -0.488 41.650 42.059 0.131 0.000 0.903 187 L HN 0.380 nan 8.230 nan 0.000 0.435 188 N N -1.421 117.338 118.700 0.098 0.000 2.376 188 N HA -0.140 4.601 4.740 0.001 0.000 0.177 188 N C 1.567 177.161 175.510 0.140 0.000 1.024 188 N CA 0.906 54.012 53.050 0.093 0.000 0.893 188 N CB -0.001 38.527 38.487 0.069 0.000 0.980 188 N HN 0.300 nan 8.380 nan 0.000 0.439 189 Y N 1.065 121.371 120.300 0.011 0.000 2.266 189 Y HA 0.098 4.649 4.550 0.001 0.000 0.294 189 Y C 2.199 178.107 175.900 0.013 0.000 1.127 189 Y CA 0.479 58.582 58.100 0.004 0.000 1.140 189 Y CB -0.331 38.126 38.460 -0.005 0.000 1.071 189 Y HN -0.276 nan 8.280 nan 0.000 0.525 190 V N 1.733 121.746 119.914 0.164 0.000 2.317 190 V HA -0.292 3.829 4.120 0.001 0.000 0.251 190 V C -0.667 175.440 176.094 0.021 0.000 1.065 190 V CA 2.562 64.906 62.300 0.073 0.000 1.049 190 V CB -1.798 30.115 31.823 0.150 0.000 0.651 190 V HN 0.304 nan 8.190 nan 0.000 0.450 191 P HA -0.124 nan 4.420 nan 0.000 0.218 191 P C 1.555 178.821 177.300 -0.057 0.000 1.149 191 P CA 1.267 64.429 63.100 0.103 0.000 0.817 191 P CB -0.059 31.721 31.700 0.134 0.000 0.785 192 K N -0.895 119.407 120.400 -0.164 0.000 2.148 192 K HA -0.116 4.204 4.320 0.001 0.000 0.204 192 K C 1.914 178.279 176.600 -0.391 0.000 1.050 192 K CA 0.852 56.975 56.287 -0.273 0.000 0.942 192 K CB -0.793 31.516 32.500 -0.319 0.000 0.724 192 K HN 0.087 nan 8.250 nan 0.000 0.446 193 L N 0.587 121.538 121.223 -0.455 0.000 1.989 193 L HA -0.151 4.189 4.340 0.001 0.000 0.211 193 L C 1.828 178.325 176.870 -0.621 0.000 1.071 193 L CA 1.827 56.334 54.840 -0.555 0.000 0.749 193 L CB -0.585 41.087 42.059 -0.644 0.000 0.890 193 L HN 0.014 nan 8.230 nan 0.000 0.431 194 F N 0.112 119.821 119.950 -0.400 0.000 2.293 194 F HA -0.090 4.437 4.527 0.001 0.000 0.300 194 F C 2.576 177.858 175.800 -0.863 0.000 1.086 194 F CA 1.394 59.106 58.000 -0.479 0.000 1.375 194 F CB -0.560 38.247 39.000 -0.322 0.000 1.045 194 F HN 0.309 nan 8.300 nan 0.000 0.516 195 E N 0.434 120.038 120.200 -0.993 0.000 2.047 195 E HA -0.196 4.155 4.350 0.001 0.000 0.191 195 E C 2.096 178.449 176.600 -0.412 0.000 0.987 195 E CA 1.172 56.993 56.400 -0.966 0.000 0.799 195 E CB 0.062 29.456 29.700 -0.510 0.000 0.752 195 E HN 0.239 nan 8.360 nan 0.000 0.449 196 E N 0.607 120.597 120.200 -0.349 0.000 2.077 196 E HA -0.164 4.186 4.350 0.001 0.000 0.193 196 E C 2.312 178.762 176.600 -0.250 0.000 0.989 196 E CA 0.659 56.905 56.400 -0.257 0.000 0.800 196 E CB -0.218 29.333 29.700 -0.250 0.000 0.746 196 E HN 0.373 nan 8.360 nan 0.000 0.452 197 L N 0.521 121.589 121.223 -0.257 0.000 2.083 197 L HA -0.175 4.165 4.340 0.001 0.000 0.209 197 L C 2.550 179.345 176.870 -0.125 0.000 1.083 197 L CA 0.970 55.726 54.840 -0.140 0.000 0.752 197 L CB -0.250 41.738 42.059 -0.119 0.000 0.899 197 L HN -0.009 nan 8.230 nan 0.000 0.433 198 R N 0.870 121.247 120.500 -0.206 0.000 2.090 198 R HA -0.106 4.235 4.340 0.001 0.000 0.228 198 R C 2.163 178.366 176.300 -0.161 0.000 1.110 198 R CA 1.275 57.199 56.100 -0.293 0.000 0.973 198 R CB -0.426 29.632 30.300 -0.404 0.000 0.869 198 R HN 0.520 nan 8.270 nan 0.000 0.440 199 K N -0.563 119.770 120.400 -0.110 0.000 2.288 199 K HA 0.038 4.358 4.320 0.001 0.000 0.201 199 K C 1.452 177.975 176.600 -0.128 0.000 1.048 199 K CA 1.366 57.617 56.287 -0.060 0.000 0.956 199 K CB -0.066 32.408 32.500 -0.044 0.000 0.746 199 K HN -0.119 nan 8.250 nan 0.000 0.461 200 T N 0.194 114.598 114.554 -0.251 0.000 2.901 200 T HA -0.009 4.341 4.350 0.001 0.000 0.252 200 T C 0.761 175.162 174.700 -0.498 0.000 1.035 200 T CA 0.902 62.726 62.100 -0.461 0.000 1.142 200 T CB -0.154 68.248 68.868 -0.776 0.000 0.869 200 T HN 0.263 nan 8.240 nan 0.000 0.442 201 Y N 0.886 121.157 120.300 -0.049 0.000 2.444 201 Y HA 0.483 5.033 4.550 0.001 0.000 0.249 201 Y C 1.565 177.513 175.900 0.079 0.000 1.134 201 Y CA -0.349 57.751 58.100 0.000 0.000 1.261 201 Y CB -0.106 38.301 38.460 -0.088 0.000 1.143 201 Y HN 0.388 nan 8.280 nan 0.000 0.523 202 G N 0.349 109.211 108.800 0.102 0.000 2.741 202 G HA2 -0.288 3.672 3.960 0.001 0.000 0.222 202 G HA3 -0.288 3.672 3.960 0.001 0.000 0.222 202 G C -0.137 174.753 174.900 -0.017 0.000 1.364 202 G CA -0.255 44.912 45.100 0.111 0.000 0.866 202 G HN 0.184 nan 8.290 nan 0.000 0.555 203 F N 1.180 121.199 119.950 0.115 0.000 2.660 203 F HA 0.226 4.753 4.527 0.001 0.000 0.302 203 F C 1.799 177.598 175.800 -0.002 0.000 1.103 203 F CA 0.472 58.523 58.000 0.085 0.000 1.340 203 F CB 0.532 39.571 39.000 0.065 0.000 1.048 203 F HN 0.444 nan 8.300 nan 0.000 0.551 204 D N -0.933 119.480 120.400 0.022 0.000 2.434 204 D HA 0.041 4.681 4.640 0.001 0.000 0.232 204 D C -0.359 175.578 176.300 -0.605 0.000 1.166 204 D CA 0.224 54.077 54.000 -0.245 0.000 0.830 204 D CB -0.620 40.016 40.800 -0.273 0.000 0.960 204 D HN 0.294 nan 8.370 nan 0.000 0.497 205 H N -0.800 118.223 119.070 -0.079 0.000 2.930 205 H HA 0.277 4.833 4.556 0.001 0.000 0.371 205 H C -0.489 174.759 175.328 -0.134 0.000 1.169 205 H CA -0.767 55.197 56.048 -0.141 0.000 1.157 205 H CB 1.145 30.861 29.762 -0.076 0.000 1.789 205 H HN 0.032 nan 8.280 nan 0.000 0.547 206 H N 2.655 121.786 119.070 0.102 0.000 2.742 206 H HA 0.242 4.799 4.556 0.001 0.000 0.302 206 H C -0.350 174.944 175.328 -0.057 0.000 1.069 206 H CA -0.031 56.028 56.048 0.019 0.000 1.446 206 H CB 0.545 30.188 29.762 -0.199 0.000 1.462 206 H HN 0.325 nan 8.280 nan 0.000 0.499 207 L N 4.830 126.123 121.223 0.117 0.000 2.341 207 L HA 0.341 4.681 4.340 0.001 0.000 0.278 207 L C -0.651 176.203 176.870 -0.027 0.000 1.005 207 L CA -0.857 54.018 54.840 0.059 0.000 0.818 207 L CB 1.474 43.648 42.059 0.191 0.000 1.259 207 L HN 0.213 nan 8.230 nan 0.000 0.418 208 L N 1.950 123.088 121.223 -0.142 0.000 2.301 208 L HA 0.624 4.964 4.340 0.001 0.000 0.264 208 L C -0.710 176.192 176.870 0.055 0.000 1.016 208 L CA -0.617 54.064 54.840 -0.266 0.000 0.821 208 L CB 1.696 43.224 42.059 -0.883 0.000 1.346 208 L HN 0.413 nan 8.230 nan 0.000 0.429 209 H N -0.401 118.682 119.070 0.022 0.000 2.954 209 H HA 0.453 5.009 4.556 0.001 0.000 0.361 209 H C -1.788 173.640 175.328 0.167 0.000 1.122 209 H CA -0.618 55.520 56.048 0.149 0.000 1.217 209 H CB 1.651 31.485 29.762 0.120 0.000 1.776 209 H HN 0.525 nan 8.280 nan 0.000 0.533 210 D N 2.547 122.659 120.400 -0.480 0.000 2.392 210 D HA 0.230 4.870 4.640 0.001 0.000 0.228 210 D C 1.087 177.159 176.300 -0.380 0.000 1.074 210 D CA 0.093 53.923 54.000 -0.283 0.000 0.838 210 D CB 1.252 41.978 40.800 -0.123 0.000 1.067 210 D HN 0.899 nan 8.370 nan 0.000 0.511 211 G N 2.126 110.842 108.800 -0.140 0.000 2.534 211 G HA2 -0.199 3.762 3.960 0.001 0.000 0.217 211 G HA3 -0.199 3.762 3.960 0.001 0.000 0.217 211 G C 0.892 175.775 174.900 -0.030 0.000 1.128 211 G CA 0.058 45.229 45.100 0.119 0.000 0.784 211 G HN 0.856 nan 8.290 nan 0.000 0.542 212 H N 0.913 119.749 119.070 -0.390 0.000 2.604 212 H HA -0.195 4.361 4.556 0.001 0.000 0.321 212 H C 0.518 175.506 175.328 -0.566 0.000 1.132 212 H CA 1.123 56.806 56.048 -0.608 0.000 1.129 212 H CB -1.508 27.927 29.762 -0.544 0.000 1.526 212 H HN 0.777 nan 8.280 nan 0.000 0.415 213 H N -1.909 117.023 119.070 -0.230 0.000 3.141 213 H HA -0.205 4.351 4.556 0.001 0.000 0.260 213 H C 1.548 176.709 175.328 -0.279 0.000 1.132 213 H CA 1.207 57.118 56.048 -0.227 0.000 1.171 213 H CB -0.788 28.798 29.762 -0.292 0.000 1.274 213 H HN 0.483 nan 8.280 nan 0.000 0.329 214 R N 0.228 120.553 120.500 -0.292 0.000 2.193 214 R HA 0.074 4.415 4.340 0.001 0.000 0.213 214 R C 0.513 176.709 176.300 -0.173 0.000 1.055 214 R CA 0.653 56.451 56.100 -0.503 0.000 0.995 214 R CB 0.005 29.444 30.300 -1.435 0.000 0.893 214 R HN 0.333 nan 8.270 nan 0.000 0.459 215 Y N 0.160 120.573 120.300 0.188 0.000 2.453 215 Y HA 0.240 4.790 4.550 0.001 0.000 0.326 215 Y C 1.264 177.272 175.900 0.179 0.000 1.186 215 Y CA -0.975 57.275 58.100 0.250 0.000 1.200 215 Y CB 0.764 39.322 38.460 0.164 0.000 1.247 215 Y HN -0.136 nan 8.280 nan 0.000 0.482 216 T N -2.148 112.620 114.554 0.357 0.000 2.862 216 T HA 0.263 4.614 4.350 0.001 0.000 0.276 216 T C -2.162 172.617 174.700 0.133 0.000 0.974 216 T CA -2.000 60.233 62.100 0.221 0.000 0.966 216 T CB 1.386 70.384 68.868 0.217 0.000 1.072 216 T HN 0.293 nan 8.240 nan 0.000 0.538 217 P HA -0.153 nan 4.420 nan 0.000 0.215 217 P C 1.872 179.161 177.300 -0.018 0.000 1.153 217 P CA 0.846 63.942 63.100 -0.007 0.000 0.853 217 P CB 0.025 31.729 31.700 0.008 0.000 0.788 218 Q N 0.551 120.354 119.800 0.004 0.000 2.084 218 Q HA -0.220 4.120 4.340 0.001 0.000 0.202 218 Q C 1.870 177.860 176.000 -0.018 0.000 0.978 218 Q CA 1.909 57.691 55.803 -0.035 0.000 0.844 218 Q CB -0.496 28.231 28.738 -0.019 0.000 0.898 218 Q HN 0.350 nan 8.270 nan 0.000 0.426 219 E N 0.137 120.374 120.200 0.062 0.000 2.106 219 E HA -0.124 4.226 4.350 0.001 0.000 0.192 219 E C 1.942 178.540 176.600 -0.004 0.000 0.984 219 E CA 0.956 57.418 56.400 0.103 0.000 0.806 219 E CB -0.139 29.737 29.700 0.293 0.000 0.750 219 E HN 0.452 nan 8.360 nan 0.000 0.458 220 A N 1.575 124.382 122.820 -0.023 0.000 1.898 220 A HA -0.080 4.240 4.320 0.001 0.000 0.216 220 A C 2.402 179.891 177.584 -0.159 0.000 1.181 220 A CA 1.560 53.498 52.037 -0.165 0.000 0.620 220 A CB -0.608 18.299 19.000 -0.154 0.000 0.819 220 A HN 0.288 nan 8.150 nan 0.000 0.442 221 A N 0.491 123.245 122.820 -0.111 0.000 1.877 221 A HA -0.230 4.090 4.320 0.001 0.000 0.216 221 A C 2.023 179.560 177.584 -0.078 0.000 1.186 221 A CA 2.145 54.131 52.037 -0.085 0.000 0.620 221 A CB -0.735 18.197 19.000 -0.113 0.000 0.822 221 A HN 0.592 nan 8.150 nan 0.000 0.443 222 N N 0.008 118.658 118.700 -0.083 0.000 2.069 222 N HA -0.160 4.580 4.740 0.001 0.000 0.191 222 N C 1.585 177.056 175.510 -0.065 0.000 1.031 222 N CA 1.866 54.880 53.050 -0.059 0.000 0.852 222 N CB -0.516 37.950 38.487 -0.035 0.000 1.018 222 N HN 0.321 nan 8.380 nan 0.000 0.423 223 L N 0.381 121.534 121.223 -0.116 0.000 2.017 223 L HA 0.099 4.440 4.340 0.001 0.000 0.208 223 L C 2.168 178.968 176.870 -0.116 0.000 1.073 223 L CA 2.253 57.003 54.840 -0.149 0.000 0.745 223 L CB -1.301 40.547 42.059 -0.352 0.000 0.894 223 L HN 0.259 nan 8.230 nan 0.000 0.432 224 G N -0.933 107.793 108.800 -0.123 0.000 2.442 224 G HA2 -0.329 3.632 3.960 0.001 0.000 0.219 224 G HA3 -0.329 3.632 3.960 0.001 0.000 0.219 224 G C 1.751 176.615 174.900 -0.060 0.000 1.141 224 G CA 0.908 45.954 45.100 -0.089 0.000 0.763 224 G HN 0.430 nan 8.290 nan 0.000 0.554 225 K N -0.400 119.972 120.400 -0.046 0.000 2.057 225 K HA 0.074 4.394 4.320 0.001 0.000 0.206 225 K C 2.575 179.150 176.600 -0.042 0.000 1.050 225 K CA 0.995 57.263 56.287 -0.031 0.000 0.935 225 K CB -0.184 32.309 32.500 -0.012 0.000 0.715 225 K HN 0.284 nan 8.250 nan 0.000 0.439 226 M N 0.420 120.003 119.600 -0.028 0.000 2.394 226 M HA -0.094 4.386 4.480 0.001 0.000 0.264 226 M C 1.592 177.898 176.300 0.009 0.000 1.073 226 M CA 1.082 56.381 55.300 -0.002 0.000 1.111 226 M CB 0.093 32.714 32.600 0.035 0.000 1.401 226 M HN 0.148 nan 8.290 nan 0.000 0.448 227 L N -0.805 120.412 121.223 -0.010 0.000 2.509 227 L HA -0.018 4.323 4.340 0.001 0.000 0.222 227 L C 1.925 178.742 176.870 -0.089 0.000 1.123 227 L CA 0.236 55.090 54.840 0.023 0.000 0.856 227 L CB -0.369 41.644 42.059 -0.077 0.000 0.985 227 L HN 0.287 nan 8.230 nan 0.000 0.456 228 E N 0.787 120.912 120.200 -0.124 0.000 2.130 228 E HA -0.228 4.122 4.350 0.001 0.000 0.196 228 E C -0.666 175.822 176.600 -0.186 0.000 0.998 228 E CA 1.371 57.699 56.400 -0.121 0.000 0.806 228 E CB -0.641 29.003 29.700 -0.094 0.000 0.738 228 E HN 0.454 nan 8.360 nan 0.000 0.459 229 P HA -0.127 nan 4.420 nan 0.000 0.226 229 P C 0.107 177.209 177.300 -0.330 0.000 1.153 229 P CA 1.050 63.869 63.100 -0.468 0.000 0.777 229 P CB 0.040 31.310 31.700 -0.717 0.000 0.794 230 Y N -1.118 119.290 120.300 0.179 0.000 2.468 230 Y HA 0.192 4.742 4.550 0.001 0.000 0.268 230 Y C 0.701 176.734 175.900 0.223 0.000 1.177 230 Y CA -0.733 57.498 58.100 0.218 0.000 1.265 230 Y CB -0.950 37.574 38.460 0.106 0.000 1.103 230 Y HN -0.140 nan 8.280 nan 0.000 0.522 231 Q N 0.444 120.396 119.800 0.253 0.000 2.439 231 Q HA -0.207 4.134 4.340 0.001 0.000 0.361 231 Q C -0.757 175.345 176.000 0.171 0.000 1.408 231 Q CA 0.402 56.333 55.803 0.213 0.000 1.052 231 Q CB -1.499 27.442 28.738 0.338 0.000 1.233 231 Q HN 0.400 nan 8.270 nan 0.000 0.347 232 L N -0.115 121.152 121.223 0.074 0.000 2.453 232 L HA 0.142 4.483 4.340 0.001 0.000 0.261 232 L C 1.567 178.504 176.870 0.113 0.000 1.179 232 L CA 0.440 55.303 54.840 0.039 0.000 0.813 232 L CB -0.028 41.962 42.059 -0.115 0.000 1.110 232 L HN 0.394 nan 8.230 nan 0.000 0.466 233 F N 1.515 121.431 119.950 -0.057 0.000 2.206 233 F HA 0.013 4.541 4.527 0.001 0.000 0.298 233 F C 0.005 175.817 175.800 0.020 0.000 1.090 233 F CA 0.841 58.779 58.000 -0.102 0.000 1.323 233 F CB 0.283 39.055 39.000 -0.380 0.000 1.028 233 F HN 0.519 nan 8.300 nan 0.000 0.492 234 W N -0.233 121.079 121.300 0.020 0.000 3.173 234 W HA 0.450 5.110 4.660 0.001 0.000 0.313 234 W C -2.761 173.720 176.519 -0.063 0.000 1.228 234 W CA -2.375 54.942 57.345 -0.047 0.000 1.185 234 W CB -0.171 29.236 29.460 -0.088 0.000 1.390 234 W HN -0.111 nan 8.180 nan 0.000 0.568 235 L N 3.216 124.614 121.223 0.290 0.000 2.316 235 L HA 0.565 4.906 4.340 0.001 0.000 0.280 235 L C -0.080 176.784 176.870 -0.011 0.000 1.006 235 L CA -0.704 54.223 54.840 0.145 0.000 0.836 235 L CB 1.138 43.212 42.059 0.025 0.000 1.221 235 L HN 0.594 nan 8.230 nan 0.000 0.418 236 E N 3.244 123.404 120.200 -0.068 0.000 2.231 236 E HA 0.222 4.572 4.350 0.001 0.000 0.277 236 E C -0.617 175.844 176.600 -0.230 0.000 0.999 236 E CA -0.469 55.744 56.400 -0.312 0.000 0.827 236 E CB 0.894 30.373 29.700 -0.368 0.000 1.101 236 E HN 0.703 nan 8.360 nan 0.000 0.393 237 D N 2.469 122.729 120.400 -0.233 0.000 2.706 237 D HA -0.237 4.404 4.640 0.001 0.000 0.230 237 D C 1.214 177.410 176.300 -0.174 0.000 1.184 237 D CA 0.986 54.847 54.000 -0.232 0.000 0.628 237 D CB -1.842 38.560 40.800 -0.664 0.000 1.019 237 D HN 0.585 nan 8.370 nan 0.000 0.415 238 C N -2.808 116.437 119.300 -0.091 0.000 2.413 238 C HA -0.012 4.449 4.460 0.001 0.000 0.277 238 C C 1.310 176.317 174.990 0.029 0.000 1.265 238 C CA 0.897 59.880 59.018 -0.058 0.000 1.752 238 C CB -0.518 27.098 27.740 -0.207 0.000 1.998 238 C HN 0.558 nan 8.230 nan 0.000 0.489 239 T N -0.325 114.203 114.554 -0.044 0.000 2.900 239 T HA 0.572 4.922 4.350 0.001 0.000 0.303 239 T C -3.137 171.666 174.700 0.171 0.000 1.142 239 T CA -0.860 61.267 62.100 0.046 0.000 1.007 239 T CB 1.513 70.362 68.868 -0.032 0.000 1.156 239 T HN -0.005 nan 8.240 nan 0.000 0.490 240 P HA 0.236 nan 4.420 nan 0.000 0.264 240 P C -0.655 176.772 177.300 0.211 0.000 1.183 240 P CA 0.117 63.289 63.100 0.120 0.000 0.763 240 P CB 0.448 32.126 31.700 -0.037 0.000 0.807 241 A N 3.008 125.974 122.820 0.242 0.000 2.503 241 A HA 0.104 4.424 4.320 0.001 0.000 0.263 241 A C 1.559 179.209 177.584 0.110 0.000 1.258 241 A CA 0.009 52.193 52.037 0.244 0.000 0.936 241 A CB -0.488 18.687 19.000 0.290 0.000 1.070 241 A HN 0.416 nan 8.150 nan 0.000 0.522 242 E N 0.944 121.183 120.200 0.064 0.000 2.097 242 E HA -0.180 4.171 4.350 0.001 0.000 0.196 242 E C 0.929 177.523 176.600 -0.010 0.000 1.000 242 E CA 1.253 57.655 56.400 0.002 0.000 0.804 242 E CB -0.081 29.614 29.700 -0.007 0.000 0.740 242 E HN 0.575 nan 8.360 nan 0.000 0.454 243 N N 0.836 119.550 118.700 0.024 0.000 2.558 243 N HA 0.015 4.756 4.740 0.001 0.000 0.233 243 N C -0.057 175.482 175.510 0.049 0.000 1.038 243 N CA 0.116 53.181 53.050 0.026 0.000 0.934 243 N CB 0.573 39.084 38.487 0.039 0.000 1.175 243 N HN 0.100 nan 8.380 nan 0.000 0.512 244 Q N 1.597 121.399 119.800 0.003 0.000 2.297 244 Q HA -0.147 4.194 4.340 0.001 0.000 0.208 244 Q C 0.504 176.536 176.000 0.053 0.000 0.981 244 Q CA 1.246 57.042 55.803 -0.011 0.000 0.876 244 Q CB 0.207 28.898 28.738 -0.078 0.000 0.921 244 Q HN 0.704 nan 8.270 nan 0.000 0.446 245 E N 0.297 120.534 120.200 0.061 0.000 2.418 245 E HA -0.084 4.266 4.350 0.001 0.000 0.197 245 E C 1.801 178.477 176.600 0.128 0.000 1.026 245 E CA 0.436 56.883 56.400 0.077 0.000 0.862 245 E CB -0.006 29.725 29.700 0.051 0.000 0.799 245 E HN 0.345 nan 8.360 nan 0.000 0.518 246 A N 0.671 123.592 122.820 0.169 0.000 2.024 246 A HA -0.168 4.152 4.320 0.001 0.000 0.220 246 A C 1.598 179.309 177.584 0.212 0.000 1.164 246 A CA 1.026 53.173 52.037 0.184 0.000 0.643 246 A CB -0.475 18.648 19.000 0.206 0.000 0.806 246 A HN 0.180 nan 8.150 nan 0.000 0.451 247 F N -0.495 119.470 119.950 0.026 0.000 2.661 247 F HA 0.089 4.617 4.527 0.001 0.000 0.298 247 F C 2.155 177.967 175.800 0.020 0.000 1.137 247 F CA 0.627 58.639 58.000 0.020 0.000 1.454 247 F CB -0.302 38.703 39.000 0.008 0.000 1.103 247 F HN 0.229 nan 8.300 nan 0.000 0.577 248 R N 0.198 120.804 120.500 0.176 0.000 2.083 248 R HA -0.207 4.133 4.340 0.001 0.000 0.237 248 R C 2.192 178.547 176.300 0.092 0.000 1.137 248 R CA 1.573 57.737 56.100 0.107 0.000 0.951 248 R CB -0.612 29.736 30.300 0.080 0.000 0.851 248 R HN 0.291 nan 8.270 nan 0.000 0.434 249 L N 0.396 121.673 121.223 0.089 0.000 2.083 249 L HA -0.113 4.228 4.340 0.001 0.000 0.209 249 L C 2.040 178.994 176.870 0.141 0.000 1.083 249 L CA 1.454 56.368 54.840 0.123 0.000 0.752 249 L CB -0.246 41.854 42.059 0.068 0.000 0.899 249 L HN 0.040 nan 8.230 nan 0.000 0.433 250 V N -0.357 119.572 119.914 0.024 0.000 2.261 250 V HA -0.253 3.867 4.120 0.001 0.000 0.246 250 V C 2.743 178.852 176.094 0.024 0.000 1.047 250 V CA 1.886 64.168 62.300 -0.030 0.000 1.015 250 V CB -0.788 30.907 31.823 -0.212 0.000 0.642 250 V HN 0.441 nan 8.190 nan 0.000 0.446 251 R N 0.474 120.996 120.500 0.036 0.000 2.120 251 R HA -0.186 4.155 4.340 0.001 0.000 0.234 251 R C 2.293 178.602 176.300 0.016 0.000 1.123 251 R CA 1.833 57.956 56.100 0.039 0.000 0.975 251 R CB -0.652 29.686 30.300 0.064 0.000 0.866 251 R HN 0.673 nan 8.270 nan 0.000 0.446 252 Q N -1.257 118.555 119.800 0.020 0.000 2.297 252 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 252 Q C 0.599 176.458 176.000 -0.235 0.000 0.962 252 Q CA 1.491 57.238 55.803 -0.093 0.000 0.879 252 Q CB 0.116 28.790 28.738 -0.108 0.000 0.947 252 Q HN 0.578 nan 8.270 nan 0.000 0.462 253 H N -1.517 117.540 119.070 -0.021 0.000 2.652 253 H HA 0.272 4.829 4.556 0.001 0.000 0.274 253 H C -0.560 174.748 175.328 -0.032 0.000 1.021 253 H CA 0.541 56.574 56.048 -0.025 0.000 1.187 253 H CB 1.323 31.070 29.762 -0.025 0.000 1.505 253 H HN -0.013 nan 8.280 nan 0.000 0.530 254 T N -0.321 114.261 114.554 0.047 0.000 2.894 254 T HA 0.304 4.654 4.350 0.001 0.000 0.309 254 T C 0.386 175.081 174.700 -0.008 0.000 1.208 254 T CA -0.562 61.544 62.100 0.010 0.000 1.016 254 T CB 1.278 70.144 68.868 -0.002 0.000 1.192 254 T HN -0.024 nan 8.240 nan 0.000 0.491 255 V N 0.710 120.614 119.914 -0.017 0.000 3.542 255 V HA 0.392 4.513 4.120 0.001 0.000 0.296 255 V C 0.889 176.975 176.094 -0.012 0.000 1.364 255 V CA -0.137 62.153 62.300 -0.018 0.000 1.118 255 V CB -0.538 31.271 31.823 -0.024 0.000 0.972 255 V HN 0.816 nan 8.190 nan 0.000 0.430 256 T N 4.487 119.034 114.554 -0.013 0.000 2.853 256 T HA 0.265 4.616 4.350 0.001 0.000 0.298 256 T C -2.304 172.407 174.700 0.018 0.000 0.978 256 T CA -0.044 62.053 62.100 -0.005 0.000 1.152 256 T CB 0.802 69.655 68.868 -0.026 0.000 0.914 256 T HN 0.373 nan 8.240 nan 0.000 0.539 257 P HA 0.187 nan 4.420 nan 0.000 0.265 257 P C -0.698 176.678 177.300 0.127 0.000 1.193 257 P CA -0.068 63.087 63.100 0.091 0.000 0.765 257 P CB 0.415 32.196 31.700 0.135 0.000 0.823 258 L N 2.066 123.355 121.223 0.110 0.000 2.334 258 L HA 0.815 5.156 4.340 0.001 0.000 0.276 258 L C 0.160 177.051 176.870 0.036 0.000 1.014 258 L CA -0.827 54.068 54.840 0.092 0.000 0.815 258 L CB 1.919 44.073 42.059 0.158 0.000 1.268 258 L HN 0.344 nan 8.230 nan 0.000 0.428 259 A N 2.492 125.209 122.820 -0.171 0.000 2.475 259 A HA 0.915 5.235 4.320 0.001 0.000 0.301 259 A C -1.322 176.024 177.584 -0.397 0.000 1.059 259 A CA -0.599 51.154 52.037 -0.472 0.000 0.710 259 A CB 2.359 20.486 19.000 -1.454 0.000 1.288 259 A HN 0.492 nan 8.150 nan 0.000 0.408 260 V N 0.256 119.915 119.914 -0.425 0.000 3.278 260 V HA 0.719 4.839 4.120 0.001 0.000 0.288 260 V C 0.488 176.185 176.094 -0.661 0.000 1.514 260 V CA 0.761 62.783 62.300 -0.462 0.000 1.051 260 V CB 1.923 33.503 31.823 -0.404 0.000 1.163 260 V HN 2.611 nan 8.190 nan 0.000 0.458 261 G N 2.344 110.518 108.800 -1.043 0.000 2.260 261 G HA2 -0.162 3.798 3.960 0.001 0.000 0.179 261 G HA3 -0.162 3.798 3.960 0.001 0.000 0.179 261 G C 0.601 175.070 174.900 -0.717 0.000 1.002 261 G CA 1.010 45.277 45.100 -1.387 0.000 0.677 261 G HN 1.424 nan 8.290 nan 0.000 0.486 262 E N 1.058 120.968 120.200 -0.482 0.000 2.160 262 E HA -0.119 4.231 4.350 0.001 0.000 0.195 262 E C 2.405 178.859 176.600 -0.244 0.000 0.991 262 E CA 1.526 57.722 56.400 -0.340 0.000 0.810 262 E CB -0.448 28.898 29.700 -0.591 0.000 0.742 262 E HN 0.962 nan 8.360 nan 0.000 0.466 263 I N -2.050 118.381 120.570 -0.232 0.000 3.684 263 I HA 0.178 4.349 4.170 0.001 0.000 0.304 263 I C -0.055 176.165 176.117 0.171 0.000 1.278 263 I CA -0.576 60.701 61.300 -0.038 0.000 1.272 263 I CB -0.155 37.824 38.000 -0.036 0.000 1.029 263 I HN -0.226 nan 8.210 nan 0.000 0.458 264 F N 3.858 123.792 119.950 -0.026 0.000 2.506 264 F HA 0.150 4.678 4.527 0.001 0.000 0.351 264 F C 1.220 177.040 175.800 0.033 0.000 1.136 264 F CA -0.896 57.103 58.000 -0.002 0.000 1.298 264 F CB 0.117 39.105 39.000 -0.020 0.000 1.145 264 F HN 0.269 nan 8.300 nan 0.000 0.593 265 N N -1.891 116.953 118.700 0.239 0.000 2.193 265 N HA 0.098 4.839 4.740 0.001 0.000 0.210 265 N C -0.207 175.423 175.510 0.199 0.000 1.215 265 N CA 0.147 53.306 53.050 0.183 0.000 0.901 265 N CB 0.533 39.098 38.487 0.130 0.000 1.060 265 N HN 0.497 nan 8.380 nan 0.000 0.508 266 T N -3.639 111.035 114.554 0.200 0.000 2.864 266 T HA 0.351 4.701 4.350 0.001 0.000 0.299 266 T C 0.475 175.248 174.700 0.122 0.000 1.166 266 T CA -0.956 61.298 62.100 0.256 0.000 1.007 266 T CB 1.119 70.169 68.868 0.304 0.000 1.219 266 T HN 0.004 nan 8.240 nan 0.000 0.506 267 I N -0.087 120.510 120.570 0.044 0.000 2.454 267 I HA -0.011 4.159 4.170 0.001 0.000 0.254 267 I C 1.302 177.172 176.117 -0.412 0.000 1.156 267 I CA 1.118 62.196 61.300 -0.370 0.000 1.433 267 I CB -0.011 37.572 38.000 -0.695 0.000 1.082 267 I HN 0.780 nan 8.210 nan 0.000 0.432 268 W N 0.685 122.004 121.300 0.031 0.000 2.611 268 W HA -0.111 4.550 4.660 0.001 0.000 0.251 268 W C 1.724 178.142 176.519 -0.169 0.000 1.265 268 W CA 0.003 57.322 57.345 -0.042 0.000 1.295 268 W CB -0.396 29.066 29.460 0.004 0.000 1.129 268 W HN 0.134 nan 8.180 nan 0.000 0.630 269 D N -0.263 120.042 120.400 -0.158 0.000 2.355 269 D HA 0.061 4.701 4.640 0.001 0.000 0.218 269 D C 1.698 177.522 176.300 -0.793 0.000 1.004 269 D CA 0.957 54.605 54.000 -0.587 0.000 0.880 269 D CB 0.187 40.394 40.800 -0.988 0.000 0.911 269 D HN 0.234 nan 8.370 nan 0.000 0.528 270 A N 0.387 122.976 122.820 -0.384 0.000 2.653 270 A HA 0.078 4.398 4.320 0.001 0.000 0.248 270 A C 1.695 179.189 177.584 -0.149 0.000 1.211 270 A CA -0.068 51.843 52.037 -0.210 0.000 0.991 270 A CB 0.126 19.134 19.000 0.014 0.000 1.252 270 A HN 0.110 nan 8.150 nan 0.000 0.593 271 E N 0.930 121.049 120.200 -0.135 0.000 2.070 271 E HA -0.272 4.079 4.350 0.001 0.000 0.197 271 E C 0.746 177.276 176.600 -0.117 0.000 1.004 271 E CA 1.710 58.045 56.400 -0.108 0.000 0.805 271 E CB -0.429 29.258 29.700 -0.022 0.000 0.744 271 E HN 0.415 nan 8.360 nan 0.000 0.451 272 D N 0.808 121.150 120.400 -0.096 0.000 2.149 272 D HA -0.048 4.592 4.640 0.001 0.000 0.201 272 D C 2.234 178.447 176.300 -0.146 0.000 0.972 272 D CA 0.748 54.686 54.000 -0.105 0.000 0.835 272 D CB -0.144 40.618 40.800 -0.063 0.000 0.966 272 D HN 0.229 nan 8.370 nan 0.000 0.476 273 L N 0.509 121.638 121.223 -0.157 0.000 2.083 273 L HA -0.131 4.210 4.340 0.001 0.000 0.209 273 L C 2.462 179.212 176.870 -0.200 0.000 1.083 273 L CA 0.767 55.498 54.840 -0.181 0.000 0.752 273 L CB -0.215 41.706 42.059 -0.229 0.000 0.899 273 L HN 0.015 nan 8.230 nan 0.000 0.433 274 I N -0.928 119.507 120.570 -0.224 0.000 2.235 274 I HA -0.236 3.934 4.170 0.001 0.000 0.241 274 I C 2.495 178.234 176.117 -0.629 0.000 1.085 274 I CA 1.083 62.205 61.300 -0.297 0.000 1.378 274 I CB -0.276 37.600 38.000 -0.205 0.000 1.076 274 I HN 0.259 nan 8.210 nan 0.000 0.415 275 Q N 0.620 120.021 119.800 -0.665 0.000 2.226 275 Q HA -0.127 4.213 4.340 0.001 0.000 0.204 275 Q C 1.253 176.861 176.000 -0.653 0.000 0.975 275 Q CA 0.958 56.147 55.803 -1.024 0.000 0.866 275 Q CB -0.124 28.371 28.738 -0.405 0.000 0.915 275 Q HN 0.468 nan 8.270 nan 0.000 0.440 276 N N 0.688 119.176 118.700 -0.353 0.000 2.336 276 N HA -0.007 4.734 4.740 0.001 0.000 0.189 276 N C -0.586 174.839 175.510 -0.142 0.000 1.113 276 N CA 0.231 53.175 53.050 -0.176 0.000 0.858 276 N CB 0.524 38.953 38.487 -0.097 0.000 0.970 276 N HN 0.217 nan 8.380 nan 0.000 0.471 277 Q N 0.042 119.709 119.800 -0.221 0.000 2.452 277 Q HA -0.166 4.174 4.340 0.001 0.000 0.318 277 Q C 0.263 176.230 176.000 -0.055 0.000 1.386 277 Q CA 0.248 55.983 55.803 -0.114 0.000 0.872 277 Q CB -1.781 26.945 28.738 -0.020 0.000 1.151 277 Q HN 0.426 nan 8.270 nan 0.000 0.417 278 L N -0.323 120.867 121.223 -0.055 0.000 2.585 278 L HA 0.300 4.641 4.340 0.001 0.000 0.226 278 L C 1.029 177.940 176.870 0.069 0.000 1.113 278 L CA 0.334 55.195 54.840 0.034 0.000 0.876 278 L CB 0.119 42.221 42.059 0.071 0.000 1.072 278 L HN 0.390 nan 8.230 nan 0.000 0.468 279 I N -5.561 114.993 120.570 -0.027 0.000 2.969 279 I HA 0.414 4.585 4.170 0.001 0.000 0.307 279 I C -0.462 175.600 176.117 -0.092 0.000 1.149 279 I CA -0.735 60.545 61.300 -0.032 0.000 1.008 279 I CB 2.276 40.211 38.000 -0.109 0.000 1.232 279 I HN -0.207 nan 8.210 nan 0.000 0.435 280 D N 1.534 121.867 120.400 -0.112 0.000 2.423 280 D HA 0.141 4.781 4.640 0.001 0.000 0.212 280 D C -0.821 175.121 176.300 -0.597 0.000 1.060 280 D CA 1.120 54.927 54.000 -0.322 0.000 0.872 280 D CB 0.641 41.258 40.800 -0.305 0.000 1.012 280 D HN 0.461 nan 8.370 nan 0.000 0.503 281 Y N 0.237 120.468 120.300 -0.115 0.000 2.433 281 Y HA 0.365 4.915 4.550 0.001 0.000 0.337 281 Y C -0.651 175.130 175.900 -0.198 0.000 1.026 281 Y CA -1.129 56.898 58.100 -0.121 0.000 1.037 281 Y CB 2.039 40.448 38.460 -0.084 0.000 1.245 281 Y HN -0.273 nan 8.280 nan 0.000 0.443 282 I N 4.061 124.638 120.570 0.011 0.000 2.321 282 I HA 0.420 4.590 4.170 0.001 0.000 0.291 282 I C 0.520 176.614 176.117 -0.039 0.000 0.998 282 I CA -0.466 60.804 61.300 -0.050 0.000 1.227 282 I CB 0.825 38.819 38.000 -0.009 0.000 1.368 282 I HN 0.611 nan 8.210 nan 0.000 0.466 283 R N 5.749 126.158 120.500 -0.152 0.000 2.317 283 R HA 0.341 4.681 4.340 0.001 0.000 0.208 283 R C 0.475 176.750 176.300 -0.043 0.000 0.914 283 R CA 0.064 56.100 56.100 -0.107 0.000 1.060 283 R CB -0.394 29.764 30.300 -0.236 0.000 1.015 283 R HN 0.696 nan 8.270 nan 0.000 0.498 284 A N 1.916 124.710 122.820 -0.043 0.000 2.555 284 A HA 0.143 4.464 4.320 0.001 0.000 0.233 284 A C 0.741 178.336 177.584 0.018 0.000 1.060 284 A CA 0.391 52.434 52.037 0.012 0.000 0.759 284 A CB 0.153 19.187 19.000 0.057 0.000 0.995 284 A HN 0.342 nan 8.150 nan 0.000 0.506 285 T N -1.411 113.167 114.554 0.039 0.000 2.940 285 T HA 0.474 4.824 4.350 0.001 0.000 0.288 285 T C 0.920 175.602 174.700 -0.030 0.000 1.045 285 T CA -0.149 61.956 62.100 0.008 0.000 1.018 285 T CB 1.055 69.973 68.868 0.083 0.000 1.151 285 T HN 0.454 nan 8.240 nan 0.000 0.529 286 V N 1.126 120.990 119.914 -0.082 0.000 2.392 286 V HA -0.110 4.011 4.120 0.001 0.000 0.249 286 V C 2.568 178.685 176.094 0.038 0.000 1.059 286 V CA 1.838 64.102 62.300 -0.060 0.000 1.051 286 V CB -0.613 31.169 31.823 -0.069 0.000 0.658 286 V HN 0.767 nan 8.190 nan 0.000 0.455 287 V N 0.389 120.332 119.914 0.048 0.000 2.649 287 V HA 0.073 4.193 4.120 0.001 0.000 0.248 287 V C 2.273 178.425 176.094 0.097 0.000 1.054 287 V CA 1.886 64.232 62.300 0.078 0.000 1.073 287 V CB 0.071 31.935 31.823 0.069 0.000 0.699 287 V HN 0.530 nan 8.190 nan 0.000 0.463 288 G N -0.575 108.288 108.800 0.105 0.000 2.430 288 G HA2 0.119 4.079 3.960 0.001 0.000 0.216 288 G HA3 0.119 4.079 3.960 0.001 0.000 0.216 288 G C 1.007 175.985 174.900 0.131 0.000 1.146 288 G CA 0.675 45.845 45.100 0.116 0.000 0.793 288 G HN 0.767 nan 8.290 nan 0.000 0.537 289 A N -0.266 122.640 122.820 0.143 0.000 2.911 289 A HA 0.573 4.893 4.320 0.001 0.000 0.304 289 A C 1.345 179.101 177.584 0.286 0.000 1.144 289 A CA 0.631 52.795 52.037 0.212 0.000 0.988 289 A CB -0.592 18.537 19.000 0.215 0.000 1.141 289 A HN 1.476 nan 8.150 nan 0.000 0.552 290 G N -0.857 108.089 108.800 0.243 0.000 2.160 290 G HA2 0.223 4.184 3.960 0.001 0.000 0.244 290 G HA3 0.223 4.184 3.960 0.001 0.000 0.244 290 G C 1.403 176.571 174.900 0.446 0.000 1.022 290 G CA 0.527 45.847 45.100 0.368 0.000 0.741 290 G HN 2.599 nan 8.290 nan 0.000 0.508 291 G N -1.748 107.213 108.800 0.268 0.000 2.760 291 G HA2 0.014 3.975 3.960 0.001 0.000 0.246 291 G HA3 0.014 3.975 3.960 0.001 0.000 0.246 291 G C 0.653 175.626 174.900 0.123 0.000 1.359 291 G CA -0.186 45.053 45.100 0.231 0.000 0.861 291 G HN 0.986 nan 8.290 nan 0.000 0.541 292 L N 0.327 121.595 121.223 0.075 0.000 2.042 292 L HA -0.091 4.250 4.340 0.001 0.000 0.210 292 L C 3.282 180.115 176.870 -0.063 0.000 1.076 292 L CA 3.042 57.822 54.840 -0.099 0.000 0.749 292 L CB -2.225 39.583 42.059 -0.419 0.000 0.893 292 L HN 0.836 nan 8.230 nan 0.000 0.432 293 T N -1.584 113.024 114.554 0.091 0.000 2.665 293 T HA -0.274 4.077 4.350 0.001 0.000 0.268 293 T C 1.930 176.509 174.700 -0.201 0.000 1.035 293 T CA 2.098 64.195 62.100 -0.005 0.000 1.151 293 T CB -0.309 68.519 68.868 -0.067 0.000 0.862 293 T HN 0.389 nan 8.240 nan 0.000 0.438 294 H N -0.023 118.875 119.070 -0.286 0.000 2.415 294 H HA 0.227 4.784 4.556 0.001 0.000 0.297 294 H C 1.904 177.151 175.328 -0.135 0.000 1.048 294 H CA 0.563 56.444 56.048 -0.278 0.000 1.365 294 H CB -0.396 29.325 29.762 -0.068 0.000 1.421 294 H HN 0.129 nan 8.280 nan 0.000 0.533 295 L N 0.824 121.994 121.223 -0.088 0.000 2.131 295 L HA -0.090 4.251 4.340 0.001 0.000 0.210 295 L C 2.478 179.326 176.870 -0.037 0.000 1.092 295 L CA 1.556 56.294 54.840 -0.171 0.000 0.759 295 L CB -0.612 41.225 42.059 -0.370 0.000 0.903 295 L HN 0.208 nan 8.230 nan 0.000 0.435 296 R N -0.720 119.825 120.500 0.074 0.000 2.096 296 R HA -0.161 4.179 4.340 0.001 0.000 0.235 296 R C 2.367 178.719 176.300 0.088 0.000 1.127 296 R CA 1.498 57.754 56.100 0.258 0.000 0.968 296 R CB -0.104 30.261 30.300 0.108 0.000 0.861 296 R HN 0.358 nan 8.270 nan 0.000 0.440 297 R N -0.048 120.382 120.500 -0.116 0.000 2.092 297 R HA -0.026 4.315 4.340 0.001 0.000 0.231 297 R C 2.326 178.512 176.300 -0.191 0.000 1.119 297 R CA 1.414 57.402 56.100 -0.187 0.000 0.970 297 R CB -0.215 29.880 30.300 -0.340 0.000 0.864 297 R HN 0.282 nan 8.270 nan 0.000 0.440 298 I N 0.523 120.945 120.570 -0.246 0.000 2.252 298 I HA -0.237 3.934 4.170 0.001 0.000 0.245 298 I C 2.546 178.643 176.117 -0.033 0.000 1.102 298 I CA 1.174 62.367 61.300 -0.178 0.000 1.385 298 I CB -0.372 37.522 38.000 -0.176 0.000 1.064 298 I HN 0.192 nan 8.210 nan 0.000 0.414 299 A N 0.461 123.327 122.820 0.076 0.000 1.898 299 A HA -0.209 4.112 4.320 0.001 0.000 0.216 299 A C 1.963 179.581 177.584 0.057 0.000 1.181 299 A CA 1.803 53.923 52.037 0.138 0.000 0.620 299 A CB -0.495 18.707 19.000 0.337 0.000 0.819 299 A HN 0.333 nan 8.150 nan 0.000 0.442 300 D N -0.337 120.098 120.400 0.058 0.000 2.117 300 D HA -0.130 4.510 4.640 0.001 0.000 0.197 300 D C 1.864 178.169 176.300 0.009 0.000 0.987 300 D CA 1.332 55.351 54.000 0.030 0.000 0.829 300 D CB -0.385 40.438 40.800 0.039 0.000 0.961 300 D HN 0.362 nan 8.370 nan 0.000 0.460 301 L N 1.107 122.327 121.223 -0.005 0.000 2.046 301 L HA -0.071 4.269 4.340 0.001 0.000 0.208 301 L C 2.148 179.070 176.870 0.087 0.000 1.077 301 L CA 1.724 56.579 54.840 0.026 0.000 0.747 301 L CB -0.752 41.288 42.059 -0.032 0.000 0.896 301 L HN -0.045 nan 8.230 nan 0.000 0.432 302 A N -0.691 122.153 122.820 0.040 0.000 1.902 302 A HA -0.233 4.088 4.320 0.001 0.000 0.217 302 A C 2.475 180.088 177.584 0.047 0.000 1.181 302 A CA 2.156 54.221 52.037 0.046 0.000 0.623 302 A CB -1.215 17.790 19.000 0.007 0.000 0.818 302 A HN 0.682 nan 8.150 nan 0.000 0.443 303 S N 0.087 115.788 115.700 0.003 0.000 2.419 303 S HA -0.090 4.381 4.470 0.001 0.000 0.233 303 S C 1.786 176.351 174.600 -0.059 0.000 1.016 303 S CA 1.381 59.557 58.200 -0.040 0.000 0.974 303 S CB -0.752 62.410 63.200 -0.065 0.000 0.786 303 S HN 0.459 nan 8.310 nan 0.000 0.492 304 L N -0.946 120.243 121.223 -0.058 0.000 2.191 304 L HA -0.023 4.317 4.340 0.001 0.000 0.212 304 L C 1.327 177.948 176.870 -0.414 0.000 1.103 304 L CA 1.227 55.934 54.840 -0.223 0.000 0.769 304 L CB -0.419 41.485 42.059 -0.257 0.000 0.908 304 L HN 0.380 nan 8.230 nan 0.000 0.438 305 Y N -0.945 119.316 120.300 -0.065 0.000 2.681 305 Y HA 0.164 4.715 4.550 0.001 0.000 0.267 305 Y C 0.712 176.558 175.900 -0.090 0.000 1.166 305 Y CA -0.548 57.510 58.100 -0.070 0.000 1.209 305 Y CB 0.040 38.460 38.460 -0.067 0.000 1.161 305 Y HN 0.110 nan 8.280 nan 0.000 0.534 306 Q N -0.825 118.964 119.800 -0.018 0.000 2.468 306 Q HA -0.190 4.151 4.340 0.001 0.000 0.256 306 Q C -0.353 175.588 176.000 -0.098 0.000 0.984 306 Q CA 0.488 56.252 55.803 -0.065 0.000 1.110 306 Q CB -1.797 26.897 28.738 -0.074 0.000 1.527 306 Q HN 0.204 nan 8.270 nan 0.000 0.535 307 V N 0.818 120.693 119.914 -0.065 0.000 2.649 307 V HA 0.242 4.362 4.120 0.001 0.000 0.292 307 V C 0.799 176.803 176.094 -0.150 0.000 1.055 307 V CA 0.202 62.421 62.300 -0.136 0.000 1.023 307 V CB 1.433 33.210 31.823 -0.077 0.000 0.992 307 V HN 0.181 nan 8.190 nan 0.000 0.480 308 R N 1.594 121.945 120.500 -0.250 0.000 2.787 308 R HA 0.571 4.911 4.340 0.001 0.000 0.271 308 R C -0.093 176.232 176.300 0.041 0.000 0.993 308 R CA -0.613 55.407 56.100 -0.134 0.000 0.993 308 R CB 1.713 31.898 30.300 -0.191 0.000 1.155 308 R HN 0.835 nan 8.270 nan 0.000 0.486 309 T N -1.821 112.789 114.554 0.093 0.000 2.897 309 T HA 0.457 4.808 4.350 0.001 0.000 0.294 309 T C 0.588 175.417 174.700 0.215 0.000 1.004 309 T CA -0.573 61.636 62.100 0.180 0.000 1.106 309 T CB 1.412 70.451 68.868 0.286 0.000 0.949 309 T HN 0.702 nan 8.240 nan 0.000 0.520 310 G N 1.747 110.710 108.800 0.272 0.000 4.729 310 G HA2 0.395 4.356 3.960 0.001 0.000 0.258 310 G HA3 0.395 4.356 3.960 0.001 0.000 0.258 310 G C 0.130 175.227 174.900 0.330 0.000 1.188 310 G CA -0.715 44.614 45.100 0.381 0.000 0.866 310 G HN 1.027 nan 8.290 nan 0.000 0.562 311 C N 1.716 121.172 119.300 0.260 0.000 2.334 311 C HA 0.035 4.496 4.460 0.001 0.000 0.395 311 C C 1.290 176.420 174.990 0.234 0.000 1.507 311 C CA -0.020 59.121 59.018 0.206 0.000 1.494 311 C CB -1.255 26.587 27.740 0.169 0.000 2.509 311 C HN 0.766 nan 8.230 nan 0.000 0.599 312 H N 1.351 120.486 119.070 0.107 0.000 2.871 312 H HA 0.385 4.941 4.556 0.001 0.000 0.355 312 H C 0.739 176.117 175.328 0.084 0.000 1.092 312 H CA 0.818 56.935 56.048 0.114 0.000 1.420 312 H CB 0.462 30.260 29.762 0.059 0.000 1.400 312 H HN 0.774 nan 8.280 nan 0.000 0.604 313 G N 3.009 111.571 108.800 -0.397 0.000 5.233 313 G HA2 0.498 4.459 3.960 0.001 0.000 0.203 313 G HA3 0.498 4.459 3.960 0.001 0.000 0.203 313 G C -0.201 174.487 174.900 -0.353 0.000 0.734 313 G CA 0.105 44.981 45.100 -0.374 0.000 0.662 313 G HN 0.866 nan 8.290 nan 0.000 0.468 314 A N 0.105 122.635 122.820 -0.482 0.000 2.310 314 A HA 0.604 4.925 4.320 0.001 0.000 0.260 314 A C 1.984 179.467 177.584 -0.167 0.000 1.112 314 A CA 0.798 52.720 52.037 -0.193 0.000 0.804 314 A CB 0.145 19.200 19.000 0.090 0.000 1.081 314 A HN 0.900 nan 8.150 nan 0.000 0.499 315 T N -1.504 112.971 114.554 -0.132 0.000 2.962 315 T HA -0.116 4.234 4.350 0.001 0.000 0.270 315 T C 0.809 175.682 174.700 0.288 0.000 1.088 315 T CA 1.351 63.415 62.100 -0.059 0.000 1.127 315 T CB -0.478 68.349 68.868 -0.069 0.000 0.883 315 T HN 0.742 nan 8.240 nan 0.000 0.493 316 D N 0.700 121.212 120.400 0.186 0.000 2.371 316 D HA -0.002 4.638 4.640 0.001 0.000 0.234 316 D C -0.058 176.436 176.300 0.323 0.000 1.049 316 D CA -0.022 54.108 54.000 0.218 0.000 0.907 316 D CB -0.184 40.703 40.800 0.145 0.000 0.891 316 D HN 0.326 nan 8.370 nan 0.000 0.531 317 L N 1.676 123.079 121.223 0.301 0.000 2.294 317 L HA 0.178 4.518 4.340 0.001 0.000 0.283 317 L C 0.569 177.529 176.870 0.149 0.000 1.015 317 L CA -0.833 54.114 54.840 0.179 0.000 0.831 317 L CB 1.539 43.607 42.059 0.015 0.000 1.217 317 L HN -0.017 nan 8.230 nan 0.000 0.420 318 S N 4.291 119.917 115.700 -0.123 0.000 2.580 318 S HA 0.218 4.688 4.470 0.001 0.000 0.266 318 S C -1.658 172.515 174.600 -0.711 0.000 1.354 318 S CA -0.580 57.075 58.200 -0.908 0.000 1.008 318 S CB 0.515 63.009 63.200 -1.177 0.000 0.898 318 S HN 0.530 nan 8.310 nan 0.000 0.555 319 P HA -0.058 nan 4.420 nan 0.000 0.221 319 P C 1.432 178.561 177.300 -0.286 0.000 1.145 319 P CA 0.606 63.421 63.100 -0.475 0.000 0.795 319 P CB -0.113 31.315 31.700 -0.454 0.000 0.775 320 V N -0.795 118.846 119.914 -0.456 0.000 2.343 320 V HA -0.237 3.883 4.120 0.001 0.000 0.247 320 V C 2.297 178.229 176.094 -0.270 0.000 1.051 320 V CA 2.446 64.555 62.300 -0.319 0.000 1.036 320 V CB -1.715 29.949 31.823 -0.264 0.000 0.654 320 V HN 0.189 nan 8.190 nan 0.000 0.451 321 T N -0.243 114.178 114.554 -0.222 0.000 2.737 321 T HA -0.225 4.125 4.350 0.001 0.000 0.265 321 T C 1.904 176.523 174.700 -0.136 0.000 1.038 321 T CA 2.053 64.073 62.100 -0.133 0.000 1.144 321 T CB -0.313 68.503 68.868 -0.088 0.000 0.866 321 T HN 0.332 nan 8.240 nan 0.000 0.434 322 M N 1.624 121.116 119.600 -0.179 0.000 2.149 322 M HA 0.045 4.525 4.480 0.001 0.000 0.261 322 M C 2.207 178.305 176.300 -0.336 0.000 1.064 322 M CA 1.613 56.740 55.300 -0.289 0.000 1.102 322 M CB -1.080 31.277 32.600 -0.405 0.000 1.369 322 M HN 0.232 nan 8.290 nan 0.000 0.408 323 G N -0.906 107.803 108.800 -0.152 0.000 2.421 323 G HA2 -0.220 3.740 3.960 0.001 0.000 0.216 323 G HA3 -0.220 3.740 3.960 0.001 0.000 0.216 323 G C 1.568 176.563 174.900 0.158 0.000 1.171 323 G CA 1.102 46.253 45.100 0.085 0.000 0.775 323 G HN 0.574 nan 8.290 nan 0.000 0.543 324 C N 0.925 120.259 119.300 0.056 0.000 2.429 324 C HA 0.174 4.634 4.460 0.001 0.000 0.277 324 C C 3.560 178.643 174.990 0.156 0.000 1.262 324 C CA 0.842 59.946 59.018 0.144 0.000 1.733 324 C CB -0.974 26.794 27.740 0.046 0.000 2.010 324 C HN 0.571 nan 8.230 nan 0.000 0.483 325 A N 0.328 123.174 122.820 0.044 0.000 1.908 325 A HA -0.124 4.197 4.320 0.001 0.000 0.218 325 A C 2.101 179.750 177.584 0.108 0.000 1.181 325 A CA 1.528 53.604 52.037 0.066 0.000 0.627 325 A CB -0.603 18.385 19.000 -0.021 0.000 0.818 325 A HN 0.636 nan 8.150 nan 0.000 0.445 326 L N -1.650 119.547 121.223 -0.044 0.000 2.141 326 L HA -0.140 4.201 4.340 0.001 0.000 0.209 326 L C 2.629 179.435 176.870 -0.106 0.000 1.094 326 L CA 1.000 55.743 54.840 -0.161 0.000 0.763 326 L CB -0.679 41.182 42.059 -0.330 0.000 0.908 326 L HN 0.468 nan 8.230 nan 0.000 0.437 327 H N -0.960 118.166 119.070 0.093 0.000 2.357 327 H HA -0.190 4.367 4.556 0.001 0.000 0.301 327 H C 2.107 177.560 175.328 0.209 0.000 1.082 327 H CA 1.918 58.078 56.048 0.186 0.000 1.342 327 H CB -0.227 29.677 29.762 0.237 0.000 1.389 327 H HN 0.263 nan 8.280 nan 0.000 0.511 328 F N 2.383 122.455 119.950 0.204 0.000 2.069 328 F HA -0.219 4.309 4.527 0.001 0.000 0.298 328 F C 1.993 177.901 175.800 0.180 0.000 1.113 328 F CA 1.639 59.777 58.000 0.230 0.000 1.214 328 F CB -0.225 38.869 39.000 0.157 0.000 0.978 328 F HN -0.008 nan 8.300 nan 0.000 0.474 329 D N -0.436 120.043 120.400 0.131 0.000 2.182 329 D HA -0.160 4.481 4.640 0.001 0.000 0.201 329 D C 2.260 178.304 176.300 -0.427 0.000 0.986 329 D CA 1.871 55.781 54.000 -0.151 0.000 0.847 329 D CB -0.668 40.008 40.800 -0.206 0.000 0.942 329 D HN 0.338 nan 8.370 nan 0.000 0.467 330 T N -0.373 113.998 114.554 -0.305 0.000 2.821 330 T HA -0.127 4.224 4.350 0.001 0.000 0.267 330 T C 1.546 176.113 174.700 -0.221 0.000 1.046 330 T CA 1.001 62.883 62.100 -0.363 0.000 1.139 330 T CB -0.086 68.509 68.868 -0.455 0.000 0.871 330 T HN 0.378 nan 8.240 nan 0.000 0.454 331 W N 1.782 122.940 121.300 -0.237 0.000 2.539 331 W HA 0.337 4.997 4.660 0.001 0.000 0.299 331 W C 0.537 176.910 176.519 -0.244 0.000 1.165 331 W CA -0.398 56.840 57.345 -0.177 0.000 1.400 331 W CB -0.570 28.827 29.460 -0.105 0.000 1.123 331 W HN -0.136 nan 8.180 nan 0.000 0.533 332 V N 5.838 125.026 119.914 -1.210 0.000 2.621 332 V HA -0.133 3.988 4.120 0.001 0.000 0.300 332 V C -0.632 174.906 176.094 -0.927 0.000 1.031 332 V CA 0.006 61.306 62.300 -1.668 0.000 1.210 332 V CB 0.900 31.987 31.823 -1.226 0.000 0.864 332 V HN 0.147 nan 8.190 nan 0.000 0.477 333 P HA -0.133 nan 4.420 nan 0.000 0.216 333 P C 0.627 177.778 177.300 -0.248 0.000 1.153 333 P CA 1.232 64.069 63.100 -0.439 0.000 0.848 333 P CB -0.129 31.355 31.700 -0.360 0.000 0.787 334 N N 0.093 118.649 118.700 -0.239 0.000 2.843 334 N HA -0.022 4.719 4.740 0.001 0.000 0.284 334 N C -0.334 175.148 175.510 -0.047 0.000 1.274 334 N CA -0.627 52.349 53.050 -0.123 0.000 1.045 334 N CB -1.221 37.197 38.487 -0.115 0.000 1.370 334 N HN 0.065 nan 8.380 nan 0.000 0.525 335 F N 0.799 120.655 119.950 -0.156 0.000 2.484 335 F HA 0.486 5.013 4.527 0.001 0.000 0.360 335 F C 1.158 176.991 175.800 0.055 0.000 1.101 335 F CA -0.081 57.879 58.000 -0.067 0.000 1.251 335 F CB 1.064 39.987 39.000 -0.129 0.000 1.132 335 F HN 0.126 nan 8.300 nan 0.000 0.570 336 G N 5.521 113.815 108.800 -0.843 0.000 2.850 336 G HA2 0.279 4.240 3.960 0.001 0.000 0.207 336 G HA3 0.279 4.240 3.960 0.001 0.000 0.207 336 G C -0.400 173.987 174.900 -0.856 0.000 1.174 336 G CA 0.362 45.211 45.100 -0.417 0.000 0.844 336 G HN 0.695 nan 8.290 nan 0.000 0.635 337 I N -1.095 118.938 120.570 -0.896 0.000 2.961 337 I HA 0.443 4.614 4.170 0.001 0.000 0.303 337 I C -2.239 173.872 176.117 -0.010 0.000 1.505 337 I CA -0.920 60.113 61.300 -0.444 0.000 0.964 337 I CB 2.401 40.245 38.000 -0.259 0.000 1.348 337 I HN 0.189 nan 8.210 nan 0.000 0.508 338 Q N 4.106 124.025 119.800 0.199 0.000 2.321 338 Q HA 0.350 4.691 4.340 0.001 0.000 0.270 338 Q C -1.169 174.803 176.000 -0.047 0.000 1.032 338 Q CA -0.430 55.479 55.803 0.176 0.000 0.784 338 Q CB 1.665 30.515 28.738 0.186 0.000 1.264 338 Q HN 0.531 nan 8.270 nan 0.000 0.448 339 E N 3.214 123.342 120.200 -0.120 0.000 2.373 339 E HA 0.135 4.486 4.350 0.001 0.000 0.267 339 E C -1.500 174.963 176.600 -0.228 0.000 1.032 339 E CA -0.270 55.782 56.400 -0.580 0.000 0.889 339 E CB 0.537 30.095 29.700 -0.238 0.000 0.984 339 E HN 0.629 nan 8.360 nan 0.000 0.425 340 Y N 5.409 125.469 120.300 -0.400 0.000 2.322 340 Y HA 0.340 4.891 4.550 0.001 0.000 0.324 340 Y C -1.486 174.296 175.900 -0.197 0.000 1.027 340 Y CA -1.056 56.910 58.100 -0.224 0.000 1.179 340 Y CB 0.880 39.264 38.460 -0.126 0.000 1.136 340 Y HN 0.522 nan 8.280 nan 0.000 0.449 341 M N 6.587 125.847 119.600 -0.567 0.000 2.243 341 M HA 0.531 5.012 4.480 0.001 0.000 0.324 341 M C -0.375 175.450 176.300 -0.792 0.000 1.031 341 M CA -0.797 54.079 55.300 -0.707 0.000 0.949 341 M CB 2.104 34.360 32.600 -0.574 0.000 1.615 341 M HN 0.570 nan 8.290 nan 0.000 0.430 342 R N 1.797 121.849 120.500 -0.746 0.000 2.543 342 R HA 0.245 4.586 4.340 0.001 0.000 0.277 342 R C -0.231 175.904 176.300 -0.275 0.000 1.074 342 R CA -0.177 55.658 56.100 -0.441 0.000 1.076 342 R CB 0.504 30.643 30.300 -0.269 0.000 0.993 342 R HN 0.544 nan 8.270 nan 0.000 0.459 343 H N 0.339 119.427 119.070 0.029 0.000 2.495 343 H HA 0.107 4.664 4.556 0.001 0.000 0.350 343 H C 0.525 175.904 175.328 0.085 0.000 1.202 343 H CA -0.212 55.885 56.048 0.082 0.000 1.322 343 H CB 1.428 31.259 29.762 0.115 0.000 1.544 343 H HN 0.626 nan 8.280 nan 0.000 0.565 344 T N -2.149 112.545 114.554 0.234 0.000 2.766 344 T HA -0.026 4.324 4.350 0.001 0.000 0.295 344 T C 1.315 176.102 174.700 0.145 0.000 1.024 344 T CA -0.484 61.700 62.100 0.139 0.000 1.018 344 T CB 0.972 69.895 68.868 0.093 0.000 1.002 344 T HN 0.744 nan 8.240 nan 0.000 0.532 345 E N 0.104 120.366 120.200 0.103 0.000 2.106 345 E HA -0.186 4.165 4.350 0.001 0.000 0.192 345 E C 1.767 178.419 176.600 0.087 0.000 0.984 345 E CA 1.184 57.645 56.400 0.102 0.000 0.806 345 E CB -0.056 29.692 29.700 0.081 0.000 0.750 345 E HN 0.756 nan 8.360 nan 0.000 0.458 346 E N -0.025 120.200 120.200 0.042 0.000 2.051 346 E HA -0.143 4.208 4.350 0.001 0.000 0.192 346 E C 2.094 178.685 176.600 -0.015 0.000 0.991 346 E CA 1.842 58.221 56.400 -0.034 0.000 0.799 346 E CB -0.550 29.009 29.700 -0.235 0.000 0.748 346 E HN 0.187 nan 8.360 nan 0.000 0.449 347 T N 1.294 115.884 114.554 0.060 0.000 2.720 347 T HA -0.152 4.199 4.350 0.001 0.000 0.268 347 T C 1.189 176.007 174.700 0.197 0.000 1.037 347 T CA 1.534 63.734 62.100 0.167 0.000 1.144 347 T CB -0.379 68.632 68.868 0.239 0.000 0.864 347 T HN 0.127 nan 8.240 nan 0.000 0.444 348 D N 1.079 121.600 120.400 0.201 0.000 2.178 348 D HA -0.016 4.625 4.640 0.001 0.000 0.201 348 D C 2.292 178.699 176.300 0.178 0.000 0.980 348 D CA 1.121 55.285 54.000 0.273 0.000 0.842 348 D CB -0.269 40.700 40.800 0.281 0.000 0.948 348 D HN 0.428 nan 8.370 nan 0.000 0.472 349 A N 0.507 123.392 122.820 0.108 0.000 1.897 349 A HA -0.082 4.239 4.320 0.001 0.000 0.215 349 A C 2.508 180.109 177.584 0.029 0.000 1.181 349 A CA 0.807 52.883 52.037 0.065 0.000 0.620 349 A CB -0.557 18.488 19.000 0.075 0.000 0.821 349 A HN 0.130 nan 8.150 nan 0.000 0.443 350 V N -1.548 118.357 119.914 -0.016 0.000 2.515 350 V HA -0.121 4.000 4.120 0.001 0.000 0.250 350 V C 0.584 176.439 176.094 -0.397 0.000 1.058 350 V CA 1.128 63.296 62.300 -0.220 0.000 1.064 350 V CB -0.733 30.882 31.823 -0.347 0.000 0.675 350 V HN 0.495 nan 8.190 nan 0.000 0.461 351 F N 1.585 121.565 119.950 0.050 0.000 2.389 351 F HA 0.397 4.925 4.527 0.001 0.000 0.327 351 F C -2.187 173.715 175.800 0.169 0.000 1.204 351 F CA -3.153 54.891 58.000 0.073 0.000 1.209 351 F CB 0.250 39.232 39.000 -0.029 0.000 1.460 351 F HN 0.052 nan 8.300 nan 0.000 0.537 352 P HA -0.002 nan 4.420 nan 0.000 0.264 352 P C -0.631 176.748 177.300 0.132 0.000 1.193 352 P CA 0.688 63.829 63.100 0.068 0.000 0.763 352 P CB 0.663 32.384 31.700 0.035 0.000 0.810 353 H N 1.463 120.530 119.070 -0.005 0.000 2.946 353 H HA 0.322 4.879 4.556 0.001 0.000 0.365 353 H C -0.188 175.099 175.328 -0.069 0.000 1.197 353 H CA -0.793 55.226 56.048 -0.049 0.000 1.131 353 H CB 1.211 30.794 29.762 -0.299 0.000 1.849 353 H HN 0.278 nan 8.280 nan 0.000 0.555 354 D N 0.010 120.504 120.400 0.155 0.000 2.363 354 D HA -0.003 4.637 4.640 0.001 0.000 0.214 354 D C 0.116 176.663 176.300 0.411 0.000 1.093 354 D CA -0.325 53.795 54.000 0.200 0.000 0.837 354 D CB -0.426 40.523 40.800 0.249 0.000 0.948 354 D HN 0.446 nan 8.370 nan 0.000 0.507 355 Y N 0.068 120.650 120.300 0.470 0.000 2.335 355 Y HA 0.604 5.154 4.550 0.001 0.000 0.323 355 Y C -0.380 175.838 175.900 0.529 0.000 1.224 355 Y CA -1.987 56.339 58.100 0.378 0.000 1.241 355 Y CB 0.431 38.947 38.460 0.093 0.000 1.235 355 Y HN 0.047 nan 8.280 nan 0.000 0.492 356 W N 2.856 124.389 121.300 0.388 0.000 3.062 356 W HA 0.686 5.346 4.660 0.001 0.000 0.336 356 W C -2.536 174.189 176.519 0.343 0.000 1.224 356 W CA -2.017 55.517 57.345 0.316 0.000 1.159 356 W CB 0.889 30.447 29.460 0.163 0.000 1.454 356 W HN 0.637 nan 8.180 nan 0.000 0.569 357 F N 2.598 122.699 119.950 0.250 0.000 2.443 357 F HA 0.619 5.147 4.527 0.001 0.000 0.335 357 F C -0.528 175.419 175.800 0.245 0.000 1.104 357 F CA -0.753 57.294 58.000 0.079 0.000 1.013 357 F CB 1.556 40.589 39.000 0.054 0.000 1.136 357 F HN 0.578 nan 8.300 nan 0.000 0.470 358 E N 5.815 125.604 120.200 -0.686 0.000 2.349 358 E HA 0.171 4.522 4.350 0.001 0.000 0.290 358 E C -1.031 175.231 176.600 -0.563 0.000 0.901 358 E CA -0.724 55.436 56.400 -0.401 0.000 0.800 358 E CB 1.119 30.860 29.700 0.068 0.000 1.303 358 E HN 0.752 nan 8.360 nan 0.000 0.397 359 K N 3.468 123.555 120.400 -0.523 0.000 3.451 359 K HA -0.261 4.059 4.320 0.001 0.000 0.273 359 K C 0.463 176.819 176.600 -0.407 0.000 0.944 359 K CA 1.193 57.291 56.287 -0.314 0.000 0.734 359 K CB -1.856 30.569 32.500 -0.125 0.000 1.437 359 K HN 1.086 nan 8.250 nan 0.000 0.454 360 G N -0.245 108.153 108.800 -0.670 0.000 2.155 360 G HA2 -0.306 3.655 3.960 0.001 0.000 0.257 360 G HA3 -0.306 3.655 3.960 0.001 0.000 0.257 360 G C -0.270 174.410 174.900 -0.368 0.000 0.983 360 G CA 0.915 45.748 45.100 -0.445 0.000 0.676 360 G HN 0.591 nan 8.290 nan 0.000 0.528 361 E N -1.059 118.769 120.200 -0.619 0.000 2.367 361 E HA 0.705 5.056 4.350 0.001 0.000 0.273 361 E C -0.375 175.814 176.600 -0.685 0.000 0.903 361 E CA -0.945 55.106 56.400 -0.583 0.000 0.764 361 E CB 2.063 31.339 29.700 -0.706 0.000 1.252 361 E HN 0.147 nan 8.360 nan 0.000 0.446 362 L N 1.837 122.622 121.223 -0.730 0.000 2.334 362 L HA 0.607 4.947 4.340 0.001 0.000 0.272 362 L C -1.109 175.122 176.870 -1.065 0.000 1.020 362 L CA -0.695 53.751 54.840 -0.658 0.000 0.812 362 L CB 0.851 42.586 42.059 -0.541 0.000 1.264 362 L HN 0.477 nan 8.230 nan 0.000 0.439 363 F N 0.992 120.415 119.950 -0.879 0.000 2.569 363 F HA 0.461 4.989 4.527 0.001 0.000 0.312 363 F C -0.175 175.071 175.800 -0.923 0.000 1.109 363 F CA -0.748 56.597 58.000 -1.092 0.000 0.919 363 F CB 2.005 39.894 39.000 -1.853 0.000 1.211 363 F HN 0.005 nan 8.300 nan 0.000 0.446 364 V N 2.351 122.024 119.914 -0.402 0.000 2.716 364 V HA 0.851 4.971 4.120 0.001 0.000 0.304 364 V C 0.223 176.377 176.094 0.101 0.000 1.053 364 V CA -0.081 62.114 62.300 -0.176 0.000 0.984 364 V CB 1.594 33.160 31.823 -0.428 0.000 1.021 364 V HN 0.864 nan 8.190 nan 0.000 0.467 365 G N 2.895 111.911 108.800 0.360 0.000 2.531 365 G HA2 0.383 4.344 3.960 0.001 0.000 0.281 365 G HA3 0.383 4.344 3.960 0.001 0.000 0.281 365 G C 0.058 175.212 174.900 0.423 0.000 1.382 365 G CA -0.196 45.195 45.100 0.485 0.000 1.045 365 G HN 0.665 nan 8.290 nan 0.000 0.533 366 E N -0.132 120.268 120.200 0.332 0.000 2.476 366 E HA 0.096 4.446 4.350 0.001 0.000 0.196 366 E C 0.564 177.280 176.600 0.195 0.000 1.029 366 E CA 0.033 56.597 56.400 0.274 0.000 0.896 366 E CB 0.065 29.883 29.700 0.196 0.000 1.012 366 E HN 0.275 nan 8.360 nan 0.000 0.475 367 T N 3.805 118.486 114.554 0.211 0.000 2.867 367 T HA 0.105 4.456 4.350 0.001 0.000 0.297 367 T C -2.407 172.362 174.700 0.115 0.000 0.989 367 T CA -0.920 61.268 62.100 0.147 0.000 1.159 367 T CB 0.559 69.525 68.868 0.163 0.000 0.928 367 T HN -0.081 nan 8.240 nan 0.000 0.538 368 P HA 0.309 nan 4.420 nan 0.000 0.264 368 P C 0.759 178.035 177.300 -0.040 0.000 1.183 368 P CA 0.996 64.089 63.100 -0.012 0.000 0.763 368 P CB 0.269 31.951 31.700 -0.031 0.000 0.807 369 G N 3.125 111.873 108.800 -0.086 0.000 2.512 369 G HA2 -0.174 3.786 3.960 0.001 0.000 0.210 369 G HA3 -0.174 3.786 3.960 0.001 0.000 0.210 369 G C 0.153 174.963 174.900 -0.150 0.000 1.295 369 G CA 0.126 45.130 45.100 -0.159 0.000 0.934 369 G HN 0.685 nan 8.290 nan 0.000 0.554 370 H N -0.080 118.980 119.070 -0.017 0.000 2.539 370 H HA 0.475 5.031 4.556 0.001 0.000 0.269 370 H C 1.972 177.506 175.328 0.342 0.000 0.980 370 H CA 0.759 56.802 56.048 -0.007 0.000 1.152 370 H CB -0.123 29.705 29.762 0.110 0.000 1.407 370 H HN 2.373 nan 8.280 nan 0.000 0.564 371 G N -0.115 108.959 108.800 0.456 0.000 2.162 371 G HA2 -0.277 3.683 3.960 0.001 0.000 0.260 371 G HA3 -0.277 3.683 3.960 0.001 0.000 0.260 371 G C -0.125 175.047 174.900 0.454 0.000 0.976 371 G CA 0.436 45.797 45.100 0.435 0.000 0.655 371 G HN 0.456 nan 8.290 nan 0.000 0.533 372 V N -0.045 120.245 119.914 0.627 0.000 2.815 372 V HA 0.864 4.985 4.120 0.001 0.000 0.314 372 V C -0.100 176.277 176.094 0.471 0.000 1.064 372 V CA -0.585 62.002 62.300 0.479 0.000 0.952 372 V CB 2.050 34.066 31.823 0.322 0.000 1.020 372 V HN 0.291 nan 8.190 nan 0.000 0.439 373 D N 0.837 121.469 120.400 0.386 0.000 2.664 373 D HA 0.562 5.203 4.640 0.001 0.000 0.292 373 D C -1.545 174.950 176.300 0.326 0.000 1.214 373 D CA -0.426 53.788 54.000 0.355 0.000 0.932 373 D CB 2.660 43.623 40.800 0.273 0.000 1.420 373 D HN 0.532 nan 8.370 nan 0.000 0.471 374 I N 0.828 121.530 120.570 0.219 0.000 2.533 374 I HA 0.261 4.432 4.170 0.001 0.000 0.290 374 I C -1.302 174.795 176.117 -0.033 0.000 1.056 374 I CA -0.613 60.701 61.300 0.024 0.000 1.057 374 I CB 1.788 39.807 38.000 0.031 0.000 1.240 374 I HN 0.119 nan 8.210 nan 0.000 0.423 375 D N 7.025 127.361 120.400 -0.107 0.000 2.441 375 D HA 0.116 4.756 4.640 0.001 0.000 0.221 375 D C 0.861 177.114 176.300 -0.078 0.000 1.156 375 D CA 0.115 54.079 54.000 -0.061 0.000 0.896 375 D CB 0.982 41.755 40.800 -0.044 0.000 1.028 375 D HN 0.604 nan 8.370 nan 0.000 0.509 376 E N 2.270 122.434 120.200 -0.060 0.000 2.058 376 E HA -0.228 4.123 4.350 0.001 0.000 0.194 376 E C 1.446 178.024 176.600 -0.037 0.000 0.997 376 E CA 0.877 57.247 56.400 -0.051 0.000 0.801 376 E CB 0.242 29.911 29.700 -0.051 0.000 0.746 376 E HN 0.636 nan 8.360 nan 0.000 0.450 377 E N 0.794 120.974 120.200 -0.033 0.000 2.058 377 E HA -0.230 4.121 4.350 0.001 0.000 0.194 377 E C 2.194 178.774 176.600 -0.034 0.000 0.997 377 E CA 0.841 57.223 56.400 -0.030 0.000 0.801 377 E CB -0.021 29.664 29.700 -0.025 0.000 0.746 377 E HN 0.097 nan 8.360 nan 0.000 0.450 378 L N 0.844 122.052 121.223 -0.024 0.000 2.083 378 L HA -0.069 4.272 4.340 0.001 0.000 0.209 378 L C 2.253 179.141 176.870 0.030 0.000 1.083 378 L CA 2.101 56.939 54.840 -0.004 0.000 0.752 378 L CB -0.744 41.330 42.059 0.025 0.000 0.899 378 L HN 0.203 nan 8.230 nan 0.000 0.433 379 A N -0.548 122.280 122.820 0.014 0.000 1.933 379 A HA -0.093 4.228 4.320 0.001 0.000 0.218 379 A C 2.435 180.064 177.584 0.075 0.000 1.175 379 A CA 1.580 53.653 52.037 0.060 0.000 0.628 379 A CB -1.079 17.901 19.000 -0.032 0.000 0.814 379 A HN 0.539 nan 8.150 nan 0.000 0.444 380 A N -0.281 122.544 122.820 0.008 0.000 2.019 380 A HA -0.133 4.188 4.320 0.001 0.000 0.219 380 A C 1.923 179.473 177.584 -0.056 0.000 1.164 380 A CA 1.644 53.678 52.037 -0.006 0.000 0.644 380 A CB -0.304 18.684 19.000 -0.020 0.000 0.805 380 A HN 0.357 nan 8.150 nan 0.000 0.449 381 K N -0.941 119.362 120.400 -0.162 0.000 2.283 381 K HA -0.073 4.248 4.320 0.001 0.000 0.202 381 K C -0.611 175.717 176.600 -0.453 0.000 1.048 381 K CA 0.679 56.749 56.287 -0.362 0.000 0.948 381 K CB -0.307 31.847 32.500 -0.577 0.000 0.742 381 K HN 0.639 nan 8.250 nan 0.000 0.458 382 Y N 2.035 122.351 120.300 0.027 0.000 2.721 382 Y HA 0.240 4.791 4.550 0.001 0.000 0.328 382 Y C -2.160 173.771 175.900 0.053 0.000 1.003 382 Y CA -3.256 54.867 58.100 0.038 0.000 1.275 382 Y CB 0.766 39.257 38.460 0.052 0.000 1.097 382 Y HN -0.034 nan 8.280 nan 0.000 0.514 383 P HA -0.052 nan 4.420 nan 0.000 0.275 383 P C -0.253 177.138 177.300 0.152 0.000 1.228 383 P CA -0.213 62.969 63.100 0.137 0.000 0.786 383 P CB 1.096 32.849 31.700 0.088 0.000 0.927 384 Y N 2.715 123.045 120.300 0.051 0.000 2.986 384 Y HA -0.052 4.498 4.550 0.001 0.000 0.342 384 Y C 0.604 176.509 175.900 0.009 0.000 1.275 384 Y CA 0.839 58.955 58.100 0.026 0.000 1.527 384 Y CB 0.347 38.817 38.460 0.016 0.000 1.296 384 Y HN 0.388 nan 8.280 nan 0.000 0.628 385 K N 7.592 127.468 120.400 -0.873 0.000 2.695 385 K HA 0.378 4.698 4.320 0.001 0.000 0.255 385 K C -3.077 173.021 176.600 -0.836 0.000 1.016 385 K CA -1.942 53.964 56.287 -0.635 0.000 0.928 385 K CB 1.389 33.715 32.500 -0.290 0.000 1.235 385 K HN 0.323 nan 8.250 nan 0.000 0.467 386 P HA -0.021 nan 4.420 nan 0.000 0.260 386 P C -1.462 175.622 177.300 -0.360 0.000 1.172 386 P CA 0.285 63.101 63.100 -0.474 0.000 0.760 386 P CB 0.817 32.398 31.700 -0.198 0.000 0.773 387 A N 3.735 126.310 122.820 -0.407 0.000 2.488 387 A HA 0.621 4.941 4.320 0.001 0.000 0.295 387 A C -1.679 175.709 177.584 -0.327 0.000 1.045 387 A CA -0.465 51.408 52.037 -0.272 0.000 0.703 387 A CB 0.882 19.758 19.000 -0.207 0.000 1.271 387 A HN 0.358 nan 8.150 nan 0.000 0.400 388 Y N 1.061 121.307 120.300 -0.090 0.000 2.487 388 Y HA 0.623 5.174 4.550 0.001 0.000 0.337 388 Y C 0.460 176.260 175.900 -0.167 0.000 1.076 388 Y CA -0.661 57.379 58.100 -0.100 0.000 1.115 388 Y CB 1.559 39.965 38.460 -0.090 0.000 1.235 388 Y HN 0.616 nan 8.280 nan 0.000 0.468 389 L N 3.758 124.970 121.223 -0.019 0.000 2.418 389 L HA 0.355 4.695 4.340 0.001 0.000 0.265 389 L C -2.181 174.420 176.870 -0.447 0.000 1.143 389 L CA -1.781 52.882 54.840 -0.295 0.000 0.809 389 L CB 0.742 42.646 42.059 -0.258 0.000 1.124 389 L HN 0.372 nan 8.230 nan 0.000 0.456 390 P HA 0.136 nan 4.420 nan 0.000 0.274 390 P C -1.152 175.759 177.300 -0.648 0.000 1.246 390 P CA -0.310 62.314 63.100 -0.793 0.000 0.795 390 P CB 0.926 32.020 31.700 -1.011 0.000 1.006 391 V N -2.249 117.514 119.914 -0.253 0.000 3.019 391 V HA 0.961 5.082 4.120 0.001 0.000 0.317 391 V C -0.800 175.378 176.094 0.139 0.000 1.094 391 V CA -1.357 60.941 62.300 -0.003 0.000 1.000 391 V CB 1.547 33.368 31.823 -0.004 0.000 1.060 391 V HN 0.636 nan 8.190 nan 0.000 0.443 392 A N 2.779 125.752 122.820 0.257 0.000 2.414 392 A HA 0.946 5.267 4.320 0.001 0.000 0.306 392 A C -0.418 177.340 177.584 0.291 0.000 1.054 392 A CA -0.967 51.254 52.037 0.307 0.000 0.724 392 A CB 1.708 20.946 19.000 0.397 0.000 1.267 392 A HN 0.933 nan 8.150 nan 0.000 0.418 393 R N 1.234 121.883 120.500 0.249 0.000 2.744 393 R HA 0.586 4.927 4.340 0.001 0.000 0.279 393 R C -0.793 175.604 176.300 0.162 0.000 0.977 393 R CA -0.768 55.456 56.100 0.206 0.000 0.906 393 R CB 1.846 32.223 30.300 0.127 0.000 1.197 393 R HN 0.699 nan 8.270 nan 0.000 0.463 394 L N 1.575 122.847 121.223 0.082 0.000 2.476 394 L HA 0.102 4.443 4.340 0.001 0.000 0.255 394 L C 1.515 178.371 176.870 -0.022 0.000 1.218 394 L CA 0.078 54.894 54.840 -0.041 0.000 0.819 394 L CB 0.396 42.345 42.059 -0.182 0.000 1.119 394 L HN 0.680 nan 8.230 nan 0.000 0.485 395 E N 0.421 120.582 120.200 -0.065 0.000 2.331 395 E HA -0.218 4.133 4.350 0.001 0.000 0.199 395 E C 0.718 177.297 176.600 -0.036 0.000 1.008 395 E CA 1.208 57.578 56.400 -0.050 0.000 0.843 395 E CB -0.009 29.643 29.700 -0.080 0.000 0.761 395 E HN 0.647 nan 8.360 nan 0.000 0.507 396 D N -1.467 118.911 120.400 -0.038 0.000 2.349 396 D HA 0.043 4.684 4.640 0.001 0.000 0.214 396 D C 1.290 177.589 176.300 -0.002 0.000 1.063 396 D CA 0.718 54.704 54.000 -0.023 0.000 0.847 396 D CB 0.588 41.370 40.800 -0.029 0.000 0.933 396 D HN 0.171 nan 8.370 nan 0.000 0.513 397 G N -0.208 108.598 108.800 0.011 0.000 2.238 397 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 397 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 397 G C 0.447 175.381 174.900 0.056 0.000 0.996 397 G CA 0.044 45.163 45.100 0.031 0.000 0.632 397 G HN 0.402 nan 8.290 nan 0.000 0.503 398 T N 4.051 118.640 114.554 0.057 0.000 2.866 398 T HA 0.359 4.709 4.350 0.001 0.000 0.293 398 T C 0.935 175.745 174.700 0.182 0.000 1.005 398 T CA 0.265 62.429 62.100 0.106 0.000 1.162 398 T CB 0.566 69.492 68.868 0.096 0.000 0.968 398 T HN 0.214 nan 8.240 nan 0.000 0.530 399 M N 3.604 123.315 119.600 0.186 0.000 2.252 399 M HA 0.120 4.601 4.480 0.001 0.000 0.348 399 M C 0.026 176.548 176.300 0.370 0.000 1.334 399 M CA 0.410 55.835 55.300 0.209 0.000 1.071 399 M CB 0.027 32.705 32.600 0.130 0.000 1.763 399 M HN 0.732 nan 8.290 nan 0.000 0.452 400 W N 3.393 124.731 121.300 0.063 0.000 3.349 400 W HA 0.343 5.003 4.660 0.001 0.000 0.325 400 W C -0.690 175.856 176.519 0.045 0.000 1.198 400 W CA -0.661 56.716 57.345 0.054 0.000 0.985 400 W CB 1.562 31.067 29.460 0.074 0.000 1.556 400 W HN 0.421 nan 8.180 nan 0.000 0.610 401 N N 2.288 120.725 118.700 -0.439 0.000 2.439 401 N HA 0.063 4.804 4.740 0.001 0.000 0.249 401 N C -0.469 175.031 175.510 -0.017 0.000 1.003 401 N CA -0.219 52.657 53.050 -0.289 0.000 0.942 401 N CB 0.901 39.082 38.487 -0.511 0.000 1.115 401 N HN 0.331 nan 8.380 nan 0.000 0.505 402 W N 0.000 121.295 121.300 -0.008 0.000 2.388 402 W HA 0.000 4.660 4.660 0.001 0.000 0.303 402 W CA 0.000 57.396 57.345 0.085 0.000 1.226 402 W CB 0.000 29.510 29.460 0.084 0.000 1.126 402 W HN 0.000 nan 8.180 nan 0.000 0.535