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 2qjj_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 GVPGIKDXXX XXXXXXXXXX XXASLPSVTG WDTRKALNYV PKLFEELRKT DATA SEQUENCE YGFDHHLLHD GHHRYTPQEA ANLGKMLEPY QLFWLEDCTP AENQEAFRLV DATA SEQUENCE RQHTVTPLAV GEIFNTIWDA KDLIQNQLID 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 -0.018 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 K N 1.009 121.400 120.400 -0.015 0.000 2.482 2 K HA 0.724 5.045 4.320 0.001 0.000 0.257 2 K C -1.399 175.196 176.600 -0.009 0.000 0.969 2 K CA -0.810 55.467 56.287 -0.017 0.000 0.842 2 K CB 3.114 35.605 32.500 -0.016 0.000 1.359 2 K HN 0.648 nan 8.250 nan 0.000 0.441 3 I N 2.078 122.642 120.570 -0.011 0.000 2.471 3 I HA -0.019 4.151 4.170 0.001 0.000 0.286 3 I C 1.347 177.466 176.117 0.004 0.000 1.079 3 I CA 0.197 61.498 61.300 0.001 0.000 1.398 3 I CB 1.097 39.096 38.000 -0.003 0.000 1.403 3 I HN 0.856 nan 8.210 nan 0.000 0.530 4 T N 1.989 116.551 114.554 0.013 0.000 3.015 4 T HA 0.485 4.836 4.350 0.001 0.000 0.250 4 T C 0.409 175.117 174.700 0.012 0.000 1.057 4 T CA 0.038 62.145 62.100 0.011 0.000 1.066 4 T CB 0.487 69.364 68.868 0.014 0.000 0.959 4 T HN 0.656 nan 8.240 nan 0.000 0.488 5 A N 0.110 122.941 122.820 0.019 0.000 2.605 5 A HA 0.815 5.135 4.320 0.001 0.000 0.294 5 A C -1.465 176.137 177.584 0.029 0.000 1.062 5 A CA -0.584 51.464 52.037 0.018 0.000 0.682 5 A CB 0.892 19.899 19.000 0.012 0.000 1.278 5 A HN 0.933 nan 8.150 nan 0.000 0.410 6 A N 1.920 124.759 122.820 0.031 0.000 2.815 6 A HA 0.647 4.967 4.320 0.001 0.000 0.318 6 A C -0.261 177.348 177.584 0.043 0.000 1.186 6 A CA -0.435 51.630 52.037 0.047 0.000 0.754 6 A CB 0.385 19.417 19.000 0.054 0.000 1.151 6 A HN 0.698 nan 8.150 nan 0.000 0.452 7 R N 0.703 121.226 120.500 0.038 0.000 2.428 7 R HA 0.580 4.921 4.340 0.001 0.000 0.294 7 R C -0.761 175.569 176.300 0.049 0.000 1.000 7 R CA -0.605 55.514 56.100 0.032 0.000 0.960 7 R CB 1.961 32.269 30.300 0.013 0.000 1.076 7 R HN 0.349 nan 8.270 nan 0.000 0.475 8 V N 5.044 124.987 119.914 0.047 0.000 2.394 8 V HA 0.370 4.491 4.120 0.001 0.000 0.282 8 V C 0.149 176.278 176.094 0.059 0.000 1.031 8 V CA -0.480 61.858 62.300 0.063 0.000 0.881 8 V CB 1.297 33.153 31.823 0.056 0.000 0.982 8 V HN 0.586 nan 8.190 nan 0.000 0.451 9 I N 5.989 126.611 120.570 0.087 0.000 2.406 9 I HA 0.528 4.699 4.170 0.001 0.000 0.290 9 I C -0.558 175.638 176.117 0.130 0.000 0.999 9 I CA -0.357 60.997 61.300 0.090 0.000 1.124 9 I CB 1.824 39.877 38.000 0.088 0.000 1.289 9 I HN 0.418 nan 8.210 nan 0.000 0.441 10 I N 4.806 125.446 120.570 0.116 0.000 2.433 10 I HA 0.546 4.717 4.170 0.001 0.000 0.292 10 I C -0.113 176.120 176.117 0.194 0.000 1.001 10 I CA -0.336 61.058 61.300 0.156 0.000 1.119 10 I CB 2.178 40.228 38.000 0.083 0.000 1.289 10 I HN 0.500 nan 8.210 nan 0.000 0.438 11 T N 3.938 118.651 114.554 0.266 0.000 2.853 11 T HA 0.329 4.680 4.350 0.001 0.000 0.311 11 T C -1.637 173.228 174.700 0.275 0.000 1.307 11 T CA -0.380 61.880 62.100 0.267 0.000 1.019 11 T CB 1.658 70.665 68.868 0.233 0.000 1.264 11 T HN 0.722 nan 8.240 nan 0.000 0.497 12 C N 6.328 125.767 119.300 0.232 0.000 3.414 12 C HA 0.548 5.008 4.460 0.001 0.000 0.208 12 C C -2.367 172.657 174.990 0.056 0.000 1.422 12 C CA -1.498 57.587 59.018 0.112 0.000 1.437 12 C CB -0.009 27.753 27.740 0.036 0.000 1.850 12 C HN 0.641 nan 8.230 nan 0.000 0.481 13 P HA 0.303 nan 4.420 nan 0.000 0.220 13 P C 0.912 178.120 177.300 -0.154 0.000 1.806 13 P CA 1.359 64.179 63.100 -0.467 0.000 0.976 13 P CB -0.164 31.207 31.700 -0.547 0.000 1.952 14 G N 1.439 110.193 108.800 -0.077 0.000 2.391 14 G HA2 -0.165 3.795 3.960 0.001 0.000 0.204 14 G HA3 -0.165 3.795 3.960 0.001 0.000 0.204 14 G C 0.096 174.961 174.900 -0.058 0.000 1.012 14 G CA -0.026 45.060 45.100 -0.024 0.000 0.651 14 G HN 0.719 nan 8.290 nan 0.000 0.494 15 R N -0.732 119.690 120.500 -0.129 0.000 2.741 15 R HA 0.557 4.898 4.340 0.001 0.000 0.276 15 R C -1.371 174.663 176.300 -0.445 0.000 1.028 15 R CA -0.916 55.018 56.100 -0.277 0.000 0.865 15 R CB -0.074 30.037 30.300 -0.315 0.000 1.268 15 R HN 0.031 nan 8.270 nan 0.000 0.475 16 N N 0.493 118.940 118.700 -0.420 0.000 2.513 16 N HA 0.303 5.044 4.740 0.001 0.000 0.268 16 N C -1.220 174.001 175.510 -0.482 0.000 1.180 16 N CA 0.455 53.337 53.050 -0.280 0.000 0.948 16 N CB 0.296 38.736 38.487 -0.078 0.000 1.083 16 N HN 0.282 nan 8.380 nan 0.000 0.455 17 F N 0.054 120.111 119.950 0.178 0.000 2.581 17 F HA 0.366 4.893 4.527 0.001 0.000 0.311 17 F C -0.172 175.746 175.800 0.197 0.000 1.113 17 F CA -0.866 57.237 58.000 0.171 0.000 0.935 17 F CB 1.475 40.614 39.000 0.232 0.000 1.232 17 F HN -0.013 nan 8.300 nan 0.000 0.445 18 V N 2.172 122.296 119.914 0.350 0.000 2.495 18 V HA 0.717 4.838 4.120 0.001 0.000 0.298 18 V C -0.474 175.757 176.094 0.228 0.000 1.031 18 V CA -0.502 61.943 62.300 0.242 0.000 0.871 18 V CB 2.055 33.972 31.823 0.157 0.000 0.988 18 V HN 0.832 nan 8.190 nan 0.000 0.432 19 T N 5.420 120.109 114.554 0.225 0.000 2.876 19 T HA 0.640 4.991 4.350 0.001 0.000 0.289 19 T C -0.977 173.822 174.700 0.165 0.000 1.014 19 T CA -0.420 61.808 62.100 0.213 0.000 0.986 19 T CB 1.879 70.935 68.868 0.314 0.000 1.021 19 T HN 0.432 nan 8.240 nan 0.000 0.458 20 L N 2.623 123.940 121.223 0.156 0.000 2.307 20 L HA 0.686 5.026 4.340 0.001 0.000 0.284 20 L C -0.413 176.543 176.870 0.144 0.000 1.023 20 L CA -0.393 54.528 54.840 0.135 0.000 0.810 20 L CB 1.134 43.273 42.059 0.132 0.000 1.231 20 L HN 0.556 nan 8.230 nan 0.000 0.423 21 K N 5.990 126.456 120.400 0.110 0.000 2.450 21 K HA 0.521 4.842 4.320 0.001 0.000 0.257 21 K C -1.385 175.269 176.600 0.090 0.000 0.953 21 K CA -0.447 55.901 56.287 0.101 0.000 0.844 21 K CB 0.864 33.378 32.500 0.024 0.000 1.103 21 K HN 0.681 nan 8.250 nan 0.000 0.429 22 I N 4.255 124.900 120.570 0.126 0.000 2.304 22 I HA 0.177 4.348 4.170 0.001 0.000 0.291 22 I C -0.074 176.119 176.117 0.127 0.000 1.018 22 I CA -0.464 60.899 61.300 0.105 0.000 1.260 22 I CB 1.387 39.446 38.000 0.098 0.000 1.390 22 I HN 0.567 nan 8.210 nan 0.000 0.475 23 E N 4.345 124.599 120.200 0.090 0.000 2.214 23 E HA 0.501 4.852 4.350 0.001 0.000 0.274 23 E C -0.349 176.294 176.600 0.072 0.000 0.977 23 E CA -0.655 55.807 56.400 0.103 0.000 0.827 23 E CB 2.083 31.818 29.700 0.058 0.000 1.130 23 E HN 0.630 nan 8.360 nan 0.000 0.394 24 T N -2.094 112.504 114.554 0.074 0.000 2.907 24 T HA 0.186 4.537 4.350 0.001 0.000 0.290 24 T C 0.336 175.056 174.700 0.034 0.000 1.066 24 T CA -0.864 61.260 62.100 0.040 0.000 1.012 24 T CB 1.221 70.106 68.868 0.027 0.000 1.184 24 T HN 0.469 nan 8.240 nan 0.000 0.522 25 D N -0.662 119.748 120.400 0.018 0.000 2.349 25 D HA 0.018 4.659 4.640 0.001 0.000 0.224 25 D C 1.351 177.659 176.300 0.012 0.000 1.029 25 D CA 0.285 54.294 54.000 0.014 0.000 0.879 25 D CB 0.100 40.904 40.800 0.006 0.000 0.906 25 D HN 0.490 nan 8.370 nan 0.000 0.528 26 Q N -0.288 119.519 119.800 0.013 0.000 2.396 26 Q HA 0.290 4.630 4.340 0.001 0.000 0.209 26 Q C 1.436 177.444 176.000 0.013 0.000 0.906 26 Q CA 1.192 56.999 55.803 0.006 0.000 0.927 26 Q CB 0.444 29.179 28.738 -0.004 0.000 1.069 26 Q HN 0.334 nan 8.270 nan 0.000 0.523 27 G N -0.690 108.130 108.800 0.032 0.000 2.493 27 G HA2 -0.247 3.714 3.960 0.001 0.000 0.206 27 G HA3 -0.247 3.714 3.960 0.001 0.000 0.206 27 G C -0.077 174.865 174.900 0.071 0.000 1.109 27 G CA -0.088 45.043 45.100 0.052 0.000 0.689 27 G HN 0.384 nan 8.290 nan 0.000 0.516 28 V N 2.907 122.827 119.914 0.009 0.000 2.763 28 V HA 0.534 4.655 4.120 0.001 0.000 0.306 28 V C 0.270 176.378 176.094 0.024 0.000 1.059 28 V CA 0.696 62.959 62.300 -0.061 0.000 1.138 28 V CB 0.294 32.066 31.823 -0.085 0.000 0.940 28 V HN 1.264 nan 8.190 nan 0.000 0.489 29 Y N 3.607 123.908 120.300 0.003 0.000 2.638 29 Y HA 0.950 5.501 4.550 0.001 0.000 0.339 29 Y C -0.105 175.801 175.900 0.010 0.000 1.084 29 Y CA -0.958 57.149 58.100 0.013 0.000 1.068 29 Y CB 1.569 40.045 38.460 0.026 0.000 1.294 29 Y HN 0.829 nan 8.280 nan 0.000 0.480 30 G N 0.915 109.895 108.800 0.301 0.000 2.660 30 G HA2 0.654 4.614 3.960 0.001 0.000 0.294 30 G HA3 0.654 4.614 3.960 0.001 0.000 0.294 30 G C -1.760 173.316 174.900 0.293 0.000 1.369 30 G CA -1.041 44.179 45.100 0.200 0.000 0.912 30 G HN 1.146 nan 8.290 nan 0.000 0.479 31 I N -1.314 119.451 120.570 0.326 0.000 2.785 31 I HA 0.986 5.156 4.170 0.001 0.000 0.302 31 I C -0.019 176.326 176.117 0.380 0.000 1.069 31 I CA -1.293 60.212 61.300 0.342 0.000 1.045 31 I CB 2.658 40.874 38.000 0.360 0.000 1.236 31 I HN 0.786 nan 8.210 nan 0.000 0.429 32 G N 1.861 110.814 108.800 0.256 0.000 2.667 32 G HA2 0.407 4.367 3.960 0.001 0.000 0.298 32 G HA3 0.407 4.367 3.960 0.001 0.000 0.298 32 G C -2.139 172.838 174.900 0.129 0.000 1.377 32 G CA -0.428 44.790 45.100 0.196 0.000 0.964 32 G HN 0.726 nan 8.290 nan 0.000 0.493 33 D N 0.185 120.624 120.400 0.065 0.000 2.304 33 D HA 0.554 5.194 4.640 0.001 0.000 0.250 33 D C 0.693 177.043 176.300 0.084 0.000 1.107 33 D CA 0.242 54.265 54.000 0.038 0.000 0.885 33 D CB 1.690 42.467 40.800 -0.038 0.000 1.192 33 D HN 0.503 nan 8.370 nan 0.000 0.436 34 A N 2.558 125.441 122.820 0.104 0.000 2.635 34 A HA 0.195 4.516 4.320 0.001 0.000 0.279 34 A C 0.436 178.085 177.584 0.108 0.000 1.122 34 A CA -0.366 51.733 52.037 0.103 0.000 0.965 34 A CB -0.058 19.006 19.000 0.106 0.000 1.221 34 A HN 0.472 nan 8.150 nan 0.000 0.566 35 T N 1.209 115.845 114.554 0.137 0.000 2.829 35 T HA 0.329 4.680 4.350 0.001 0.000 0.293 35 T C -0.482 174.289 174.700 0.118 0.000 0.970 35 T CA 0.715 62.907 62.100 0.154 0.000 1.168 35 T CB 0.564 69.580 68.868 0.246 0.000 0.911 35 T HN 0.289 nan 8.240 nan 0.000 0.535 36 L N 5.052 126.329 121.223 0.090 0.000 2.366 36 L HA 0.416 4.757 4.340 0.001 0.000 0.266 36 L C -0.165 176.740 176.870 0.059 0.000 1.010 36 L CA -0.739 54.145 54.840 0.074 0.000 0.879 36 L CB 0.800 42.891 42.059 0.053 0.000 1.228 36 L HN 0.423 nan 8.230 nan 0.000 0.439 37 N N 3.432 122.171 118.700 0.066 0.000 2.301 37 N HA 0.237 4.978 4.740 0.001 0.000 0.267 37 N C 1.314 176.830 175.510 0.010 0.000 1.304 37 N CA 1.773 54.842 53.050 0.033 0.000 0.851 37 N CB 0.551 39.076 38.487 0.064 0.000 1.070 37 N HN 0.903 nan 8.380 nan 0.000 0.483 38 G N 3.517 112.289 108.800 -0.047 0.000 2.199 38 G HA2 -0.243 3.718 3.960 0.001 0.000 0.254 38 G HA3 -0.243 3.718 3.960 0.001 0.000 0.254 38 G C 0.555 175.412 174.900 -0.073 0.000 0.982 38 G CA 0.134 45.178 45.100 -0.093 0.000 0.632 38 G HN 0.614 nan 8.290 nan 0.000 0.529 39 R N -0.291 120.201 120.500 -0.014 0.000 2.582 39 R HA 0.285 4.625 4.340 0.001 0.000 0.453 39 R C 1.210 177.523 176.300 0.023 0.000 0.969 39 R CA 0.350 56.456 56.100 0.011 0.000 1.113 39 R CB 0.172 30.491 30.300 0.032 0.000 1.507 39 R HN 0.391 nan 8.270 nan 0.000 0.587 40 E N 0.952 121.172 120.200 0.034 0.000 2.086 40 E HA -0.156 4.194 4.350 0.001 0.000 0.200 40 E C 1.570 178.172 176.600 0.003 0.000 1.012 40 E CA 1.368 57.798 56.400 0.050 0.000 0.812 40 E CB -0.104 29.671 29.700 0.125 0.000 0.743 40 E HN 0.237 nan 8.360 nan 0.000 0.453 41 L N 0.835 122.027 121.223 -0.050 0.000 2.376 41 L HA -0.083 4.258 4.340 0.001 0.000 0.219 41 L C 2.285 179.149 176.870 -0.011 0.000 1.133 41 L CA 0.985 55.769 54.840 -0.093 0.000 0.816 41 L CB -0.623 41.332 42.059 -0.173 0.000 0.933 41 L HN 0.214 nan 8.230 nan 0.000 0.449 42 S N -0.688 115.026 115.700 0.023 0.000 2.387 42 S HA -0.099 4.371 4.470 0.001 0.000 0.226 42 S C 1.845 176.510 174.600 0.108 0.000 1.026 42 S CA 0.872 59.111 58.200 0.065 0.000 0.972 42 S CB -0.563 62.672 63.200 0.059 0.000 0.814 42 S HN 0.187 nan 8.310 nan 0.000 0.477 43 V N 1.669 121.629 119.914 0.077 0.000 2.453 43 V HA -0.059 4.062 4.120 0.001 0.000 0.247 43 V C 2.635 178.804 176.094 0.126 0.000 1.048 43 V CA 1.191 63.547 62.300 0.095 0.000 1.049 43 V CB -0.780 31.073 31.823 0.052 0.000 0.672 43 V HN 0.421 nan 8.190 nan 0.000 0.457 44 V N 0.686 120.643 119.914 0.072 0.000 2.287 44 V HA -0.298 3.822 4.120 0.001 0.000 0.248 44 V C 2.741 178.876 176.094 0.069 0.000 1.053 44 V CA 2.298 64.628 62.300 0.051 0.000 1.027 44 V CB -1.097 30.715 31.823 -0.017 0.000 0.646 44 V HN 0.565 nan 8.190 nan 0.000 0.447 45 A N -1.417 121.448 122.820 0.076 0.000 1.898 45 A HA -0.246 4.075 4.320 0.001 0.000 0.216 45 A C 2.147 179.822 177.584 0.152 0.000 1.181 45 A CA 1.873 53.955 52.037 0.074 0.000 0.620 45 A CB -0.809 18.235 19.000 0.074 0.000 0.819 45 A HN 0.611 nan 8.150 nan 0.000 0.442 46 Y N 0.281 120.650 120.300 0.114 0.000 2.165 46 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 46 Y C 2.050 178.038 175.900 0.146 0.000 1.155 46 Y CA 2.066 60.270 58.100 0.174 0.000 1.164 46 Y CB -0.128 38.391 38.460 0.098 0.000 0.978 46 Y HN 0.246 nan 8.280 nan 0.000 0.513 47 L N -0.658 120.746 121.223 0.301 0.000 2.034 47 L HA -0.199 4.141 4.340 0.001 0.000 0.203 47 L C 2.599 179.524 176.870 0.091 0.000 1.074 47 L CA 1.623 56.584 54.840 0.202 0.000 0.748 47 L CB -0.700 41.459 42.059 0.166 0.000 0.905 47 L HN 0.183 nan 8.230 nan 0.000 0.439 48 Q N -0.216 119.615 119.800 0.050 0.000 2.084 48 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 48 Q C 1.909 177.863 176.000 -0.077 0.000 0.978 48 Q CA 1.516 57.316 55.803 -0.005 0.000 0.844 48 Q CB 0.262 28.994 28.738 -0.010 0.000 0.898 48 Q HN 0.375 nan 8.270 nan 0.000 0.426 49 E N -1.263 118.835 120.200 -0.170 0.000 2.318 49 E HA -0.045 4.306 4.350 0.001 0.000 0.193 49 E C 1.344 177.575 176.600 -0.615 0.000 0.998 49 E CA 0.710 56.866 56.400 -0.406 0.000 0.859 49 E CB 0.326 29.689 29.700 -0.561 0.000 0.812 49 E HN 0.529 nan 8.360 nan 0.000 0.492 50 H N -0.981 118.044 119.070 -0.075 0.000 2.179 50 H HA 0.197 4.753 4.556 0.001 0.000 0.246 50 H C 2.230 177.526 175.328 -0.053 0.000 0.904 50 H CA 0.404 56.385 56.048 -0.112 0.000 1.113 50 H CB 0.123 29.719 29.762 -0.278 0.000 1.396 50 H HN -0.111 nan 8.280 nan 0.000 0.484 51 V N 2.004 121.978 119.914 0.101 0.000 2.270 51 V HA -0.169 3.952 4.120 0.001 0.000 0.245 51 V C 2.855 179.019 176.094 0.117 0.000 1.043 51 V CA 1.806 64.189 62.300 0.139 0.000 1.014 51 V CB -1.040 30.909 31.823 0.211 0.000 0.645 51 V HN 0.440 nan 8.190 nan 0.000 0.447 52 A N 0.663 123.535 122.820 0.088 0.000 1.892 52 A HA -0.193 4.128 4.320 0.001 0.000 0.218 52 A C 0.578 178.188 177.584 0.044 0.000 1.188 52 A CA 2.447 54.522 52.037 0.062 0.000 0.631 52 A CB -2.053 16.974 19.000 0.045 0.000 0.822 52 A HN 0.534 nan 8.150 nan 0.000 0.447 53 P HA -0.103 nan 4.420 nan 0.000 0.218 53 P C 1.347 178.671 177.300 0.040 0.000 1.148 53 P CA 1.263 64.377 63.100 0.023 0.000 0.822 53 P CB -0.244 31.461 31.700 0.008 0.000 0.784 54 C N -1.789 117.556 119.300 0.076 0.000 2.464 54 C HA 0.033 4.493 4.460 0.001 0.000 0.278 54 C C 2.565 177.560 174.990 0.008 0.000 1.375 54 C CA 0.397 59.475 59.018 0.100 0.000 1.761 54 C CB -1.695 26.206 27.740 0.268 0.000 1.944 54 C HN 0.206 nan 8.230 nan 0.000 0.509 55 L N 0.709 121.942 121.223 0.017 0.000 2.217 55 L HA 0.014 4.354 4.340 0.001 0.000 0.211 55 L C 0.762 177.612 176.870 -0.032 0.000 1.107 55 L CA 0.506 55.332 54.840 -0.024 0.000 0.783 55 L CB -0.536 41.535 42.059 0.019 0.000 0.919 55 L HN 0.230 nan 8.230 nan 0.000 0.442 56 I N 1.442 122.005 120.570 -0.012 0.000 2.821 56 I HA -0.036 4.134 4.170 0.001 0.000 0.294 56 I C 1.526 177.627 176.117 -0.027 0.000 1.210 56 I CA 1.297 62.590 61.300 -0.012 0.000 1.430 56 I CB -0.628 37.370 38.000 -0.003 0.000 1.356 56 I HN 0.421 nan 8.210 nan 0.000 0.563 57 G N 5.558 114.343 108.800 -0.026 0.000 2.241 57 G HA2 -0.264 3.697 3.960 0.001 0.000 0.244 57 G HA3 -0.264 3.697 3.960 0.001 0.000 0.244 57 G C 0.445 175.317 174.900 -0.047 0.000 0.998 57 G CA -0.121 44.960 45.100 -0.031 0.000 0.621 57 G HN 0.493 nan 8.290 nan 0.000 0.519 58 M N 0.960 120.520 119.600 -0.067 0.000 2.226 58 M HA 0.315 4.795 4.480 0.001 0.000 0.324 58 M C 0.122 176.384 176.300 -0.063 0.000 1.112 58 M CA -0.252 54.994 55.300 -0.090 0.000 1.176 58 M CB 0.418 32.934 32.600 -0.140 0.000 1.430 58 M HN 0.139 nan 8.290 nan 0.000 0.462 59 D N 3.408 123.769 120.400 -0.064 0.000 2.352 59 D HA 0.144 4.785 4.640 0.001 0.000 0.245 59 D C -1.611 174.653 176.300 -0.059 0.000 1.224 59 D CA -2.033 51.935 54.000 -0.053 0.000 0.879 59 D CB 0.889 41.660 40.800 -0.049 0.000 1.057 59 D HN 0.242 nan 8.370 nan 0.000 0.491 60 P HA -0.115 nan 4.420 nan 0.000 0.225 60 P C 0.901 178.144 177.300 -0.094 0.000 1.148 60 P CA 0.591 63.655 63.100 -0.059 0.000 0.779 60 P CB 0.378 32.055 31.700 -0.038 0.000 0.780 61 R N 0.004 120.449 120.500 -0.092 0.000 2.189 61 R HA 0.054 4.395 4.340 0.001 0.000 0.218 61 R C 1.322 177.538 176.300 -0.141 0.000 1.074 61 R CA 0.423 56.451 56.100 -0.120 0.000 0.991 61 R CB -0.264 29.984 30.300 -0.088 0.000 0.883 61 R HN 0.213 nan 8.270 nan 0.000 0.457 62 R N 1.537 121.975 120.500 -0.104 0.000 4.138 62 R HA 0.148 4.489 4.340 0.001 0.000 0.206 62 R C 0.878 177.126 176.300 -0.086 0.000 1.667 62 R CA -0.120 55.930 56.100 -0.083 0.000 1.481 62 R CB -0.081 30.192 30.300 -0.046 0.000 1.388 62 R HN 0.219 nan 8.270 nan 0.000 0.776 63 I N 0.531 120.994 120.570 -0.178 0.000 2.127 63 I HA -0.331 3.840 4.170 0.001 0.000 0.241 63 I C 2.399 178.516 176.117 0.001 0.000 1.075 63 I CA 1.435 62.618 61.300 -0.194 0.000 1.334 63 I CB -0.121 37.534 38.000 -0.575 0.000 1.040 63 I HN 0.372 nan 8.210 nan 0.000 0.405 64 E N 1.378 121.579 120.200 0.001 0.000 2.058 64 E HA -0.290 4.061 4.350 0.001 0.000 0.194 64 E C 1.684 178.400 176.600 0.192 0.000 0.997 64 E CA 1.965 58.428 56.400 0.105 0.000 0.801 64 E CB -0.203 29.528 29.700 0.053 0.000 0.746 64 E HN 0.427 nan 8.360 nan 0.000 0.450 65 D N -0.632 119.843 120.400 0.124 0.000 2.097 65 D HA -0.133 4.508 4.640 0.001 0.000 0.195 65 D C 1.906 178.326 176.300 0.201 0.000 0.989 65 D CA 1.594 55.682 54.000 0.147 0.000 0.827 65 D CB -0.120 40.725 40.800 0.075 0.000 0.966 65 D HN 0.300 nan 8.370 nan 0.000 0.456 66 I N -0.666 119.995 120.570 0.151 0.000 2.286 66 I HA -0.169 4.001 4.170 0.001 0.000 0.248 66 I C 1.968 178.250 176.117 0.275 0.000 1.115 66 I CA 0.717 62.113 61.300 0.161 0.000 1.392 66 I CB -0.338 37.705 38.000 0.072 0.000 1.065 66 I HN 0.283 nan 8.210 nan 0.000 0.418 67 W N 1.737 123.117 121.300 0.134 0.000 2.335 67 W HA -0.244 4.416 4.660 0.001 0.000 0.311 67 W C 2.693 179.341 176.519 0.215 0.000 1.213 67 W CA 1.373 58.816 57.345 0.163 0.000 1.274 67 W CB -0.036 29.504 29.460 0.132 0.000 1.148 67 W HN 0.066 nan 8.180 nan 0.000 0.498 68 Q N -0.841 119.312 119.800 0.588 0.000 2.124 68 Q HA -0.260 4.081 4.340 0.001 0.000 0.202 68 Q C 1.936 178.112 176.000 0.293 0.000 0.977 68 Q CA 1.849 57.945 55.803 0.488 0.000 0.850 68 Q CB -1.359 27.619 28.738 0.400 0.000 0.901 68 Q HN 0.584 nan 8.270 nan 0.000 0.429 69 Y N 1.016 121.399 120.300 0.139 0.000 2.145 69 Y HA -0.223 4.327 4.550 0.001 0.000 0.286 69 Y C 2.182 178.100 175.900 0.030 0.000 1.145 69 Y CA 1.431 59.576 58.100 0.075 0.000 1.148 69 Y CB -0.067 38.432 38.460 0.064 0.000 0.981 69 Y HN -0.142 nan 8.280 nan 0.000 0.507 70 V N -0.515 119.490 119.914 0.152 0.000 2.548 70 V HA -0.235 3.885 4.120 0.001 0.000 0.249 70 V C 1.892 177.912 176.094 -0.123 0.000 1.055 70 V CA 1.881 64.189 62.300 0.013 0.000 1.065 70 V CB -0.988 30.872 31.823 0.062 0.000 0.681 70 V HN 0.554 nan 8.190 nan 0.000 0.462 71 Y N 1.519 121.615 120.300 -0.341 0.000 2.130 71 Y HA -0.139 4.412 4.550 0.001 0.000 0.287 71 Y C 2.729 178.523 175.900 -0.177 0.000 1.124 71 Y CA 1.712 59.570 58.100 -0.404 0.000 1.118 71 Y CB -0.140 37.853 38.460 -0.779 0.000 0.994 71 Y HN 0.048 nan 8.280 nan 0.000 0.497 72 R N -0.558 119.881 120.500 -0.101 0.000 2.073 72 R HA -0.018 4.323 4.340 0.001 0.000 0.229 72 R C 2.540 178.722 176.300 -0.197 0.000 1.120 72 R CA 0.991 57.007 56.100 -0.140 0.000 0.967 72 R CB -0.938 29.397 30.300 0.058 0.000 0.862 72 R HN 0.483 nan 8.270 nan 0.000 0.436 73 G N 1.120 109.784 108.800 -0.227 0.000 2.462 73 G HA2 -0.255 3.705 3.960 0.001 0.000 0.220 73 G HA3 -0.255 3.705 3.960 0.001 0.000 0.220 73 G C 1.513 176.276 174.900 -0.228 0.000 1.121 73 G CA 0.754 45.666 45.100 -0.313 0.000 0.758 73 G HN 0.395 nan 8.290 nan 0.000 0.559 74 A N -1.184 121.524 122.820 -0.186 0.000 2.070 74 A HA 0.137 4.458 4.320 0.001 0.000 0.220 74 A C 1.521 179.056 177.584 -0.082 0.000 1.159 74 A CA 1.759 53.750 52.037 -0.077 0.000 0.656 74 A CB -0.332 18.669 19.000 0.001 0.000 0.800 74 A HN 0.921 nan 8.150 nan 0.000 0.453 75 Y N -3.272 116.807 120.300 -0.367 0.000 2.760 75 Y HA -0.319 4.232 4.550 0.001 0.000 0.484 75 Y C -0.210 175.354 175.900 -0.560 0.000 1.172 75 Y CA 1.752 59.520 58.100 -0.553 0.000 2.808 75 Y CB -1.607 36.369 38.460 -0.806 0.000 0.948 75 Y HN 0.418 nan 8.280 nan 0.000 0.551 76 W N 5.019 126.223 121.300 -0.160 0.000 2.416 76 W HA 0.562 5.223 4.660 0.001 0.000 0.318 76 W C 0.459 176.845 176.519 -0.223 0.000 1.150 76 W CA -0.445 56.783 57.345 -0.196 0.000 1.392 76 W CB 0.304 29.723 29.460 -0.068 0.000 1.311 76 W HN -0.069 nan 8.180 nan 0.000 0.436 77 R N 2.975 123.381 120.500 -0.156 0.000 2.532 77 R HA 0.703 5.044 4.340 0.001 0.000 0.272 77 R C 0.358 176.604 176.300 -0.090 0.000 1.032 77 R CA -0.918 55.021 56.100 -0.268 0.000 1.089 77 R CB 0.822 30.869 30.300 -0.422 0.000 1.098 77 R HN 0.539 nan 8.270 nan 0.000 0.526 78 R N -0.595 119.880 120.500 -0.040 0.000 3.917 78 R HA -0.161 4.180 4.340 0.001 0.000 0.464 78 R C -0.214 176.110 176.300 0.040 0.000 0.241 78 R CA 0.635 56.801 56.100 0.110 0.000 1.459 78 R CB -1.342 29.055 30.300 0.161 0.000 1.084 78 R HN 1.089 nan 8.270 nan 0.000 0.525 79 G N -1.512 107.320 108.800 0.052 0.000 2.576 79 G HA2 0.033 3.994 3.960 0.001 0.000 0.686 79 G HA3 0.033 3.994 3.960 0.001 0.000 0.686 79 G C -2.526 172.374 174.900 -0.000 0.000 1.242 79 G CA -0.540 44.571 45.100 0.017 0.000 0.819 79 G HN 0.376 nan 8.290 nan 0.000 0.655 80 P HA -0.051 nan 4.420 nan 0.000 0.214 80 P C 2.183 179.458 177.300 -0.042 0.000 1.163 80 P CA 1.797 64.902 63.100 0.007 0.000 0.883 80 P CB 0.160 31.872 31.700 0.021 0.000 0.788 81 V N -0.655 119.209 119.914 -0.083 0.000 2.307 81 V HA -0.223 3.898 4.120 0.001 0.000 0.245 81 V C 2.330 178.181 176.094 -0.405 0.000 1.045 81 V CA 2.557 64.756 62.300 -0.168 0.000 1.024 81 V CB -1.914 29.839 31.823 -0.116 0.000 0.651 81 V HN 0.172 nan 8.190 nan 0.000 0.449 82 T N 0.351 114.630 114.554 -0.459 0.000 2.635 82 T HA -0.228 4.122 4.350 0.001 0.000 0.267 82 T C 1.892 176.385 174.700 -0.344 0.000 1.040 82 T CA 1.826 63.559 62.100 -0.613 0.000 1.156 82 T CB -0.325 68.395 68.868 -0.247 0.000 0.863 82 T HN 0.200 nan 8.240 nan 0.000 0.430 83 M N 0.429 119.939 119.600 -0.150 0.000 2.394 83 M HA 0.149 4.629 4.480 0.001 0.000 0.264 83 M C 2.235 178.521 176.300 -0.023 0.000 1.073 83 M CA 1.019 56.290 55.300 -0.048 0.000 1.111 83 M CB -1.019 31.603 32.600 0.037 0.000 1.401 83 M HN 0.035 nan 8.290 nan 0.000 0.448 84 R N 0.711 121.181 120.500 -0.050 0.000 2.092 84 R HA 0.057 4.398 4.340 0.001 0.000 0.231 84 R C 2.274 178.574 176.300 -0.001 0.000 1.119 84 R CA 1.667 57.766 56.100 -0.001 0.000 0.970 84 R CB -0.707 29.592 30.300 -0.001 0.000 0.864 84 R HN 0.376 nan 8.270 nan 0.000 0.440 85 A N 0.255 123.028 122.820 -0.078 0.000 1.898 85 A HA -0.105 4.215 4.320 0.001 0.000 0.216 85 A C 2.168 179.776 177.584 0.040 0.000 1.181 85 A CA 1.391 53.425 52.037 -0.005 0.000 0.620 85 A CB -0.549 18.429 19.000 -0.036 0.000 0.819 85 A HN 0.279 nan 8.150 nan 0.000 0.442 86 I N -0.271 120.290 120.570 -0.016 0.000 2.286 86 I HA -0.263 3.907 4.170 0.001 0.000 0.248 86 I C 2.948 179.119 176.117 0.091 0.000 1.115 86 I CA 0.978 62.265 61.300 -0.022 0.000 1.392 86 I CB -0.343 37.544 38.000 -0.188 0.000 1.065 86 I HN 0.367 nan 8.210 nan 0.000 0.418 87 A N 0.837 123.728 122.820 0.118 0.000 1.902 87 A HA -0.154 4.166 4.320 0.001 0.000 0.217 87 A C 2.561 180.250 177.584 0.175 0.000 1.181 87 A CA 1.807 53.952 52.037 0.180 0.000 0.623 87 A CB -0.759 18.327 19.000 0.143 0.000 0.818 87 A HN 0.426 nan 8.150 nan 0.000 0.443 88 A N -0.529 122.374 122.820 0.138 0.000 1.902 88 A HA -0.013 4.308 4.320 0.001 0.000 0.217 88 A C 2.240 179.924 177.584 0.168 0.000 1.181 88 A CA 1.842 53.966 52.037 0.145 0.000 0.623 88 A CB -0.956 18.119 19.000 0.126 0.000 0.818 88 A HN 0.391 nan 8.150 nan 0.000 0.443 89 V N 0.336 120.344 119.914 0.158 0.000 2.295 89 V HA -0.270 3.851 4.120 0.001 0.000 0.246 89 V C 2.328 178.538 176.094 0.193 0.000 1.049 89 V CA 2.521 64.915 62.300 0.157 0.000 1.024 89 V CB -0.867 31.037 31.823 0.135 0.000 0.648 89 V HN 0.702 nan 8.190 nan 0.000 0.447 90 D N -0.567 119.987 120.400 0.257 0.000 2.104 90 D HA -0.204 4.437 4.640 0.001 0.000 0.194 90 D C 2.223 178.760 176.300 0.395 0.000 0.994 90 D CA 1.641 55.855 54.000 0.357 0.000 0.830 90 D CB -0.128 40.975 40.800 0.507 0.000 0.959 90 D HN 0.318 nan 8.370 nan 0.000 0.452 91 M N -0.123 119.682 119.600 0.342 0.000 2.117 91 M HA -0.151 4.329 4.480 0.001 0.000 0.262 91 M C 2.322 178.843 176.300 0.369 0.000 1.065 91 M CA 1.543 57.059 55.300 0.360 0.000 1.114 91 M CB -0.240 32.514 32.600 0.256 0.000 1.361 91 M HN 0.127 nan 8.290 nan 0.000 0.408 92 A N 0.343 123.330 122.820 0.279 0.000 1.902 92 A HA -0.121 4.200 4.320 0.001 0.000 0.217 92 A C 2.058 179.731 177.584 0.149 0.000 1.181 92 A CA 1.329 53.501 52.037 0.226 0.000 0.623 92 A CB -0.866 18.247 19.000 0.189 0.000 0.818 92 A HN 0.465 nan 8.150 nan 0.000 0.443 93 L N -2.906 118.385 121.223 0.113 0.000 2.093 93 L HA -0.173 4.167 4.340 0.001 0.000 0.208 93 L C 2.545 179.374 176.870 -0.068 0.000 1.085 93 L CA 1.071 55.901 54.840 -0.018 0.000 0.755 93 L CB -0.471 41.530 42.059 -0.096 0.000 0.904 93 L HN 0.601 nan 8.230 nan 0.000 0.435 94 W N 0.531 121.867 121.300 0.062 0.000 2.436 94 W HA -0.183 4.478 4.660 0.001 0.000 0.284 94 W C 2.354 178.857 176.519 -0.028 0.000 1.225 94 W CA 0.895 58.254 57.345 0.023 0.000 1.271 94 W CB -0.098 29.392 29.460 0.052 0.000 1.114 94 W HN 0.201 nan 8.180 nan 0.000 0.559 95 D N 0.453 120.963 120.400 0.182 0.000 2.097 95 D HA -0.189 4.452 4.640 0.001 0.000 0.195 95 D C 1.889 178.138 176.300 -0.085 0.000 0.989 95 D CA 1.576 55.525 54.000 -0.086 0.000 0.827 95 D CB -0.331 40.316 40.800 -0.254 0.000 0.966 95 D HN 0.093 nan 8.370 nan 0.000 0.456 96 I N 0.039 120.585 120.570 -0.040 0.000 2.179 96 I HA -0.225 3.945 4.170 0.001 0.000 0.242 96 I C 2.514 178.593 176.117 -0.063 0.000 1.088 96 I CA 1.010 62.272 61.300 -0.063 0.000 1.357 96 I CB -0.227 37.748 38.000 -0.041 0.000 1.051 96 I HN 0.024 nan 8.210 nan 0.000 0.409 97 K N 1.136 121.503 120.400 -0.055 0.000 2.057 97 K HA -0.180 4.141 4.320 0.001 0.000 0.207 97 K C 2.183 178.779 176.600 -0.007 0.000 1.049 97 K CA 1.463 57.717 56.287 -0.055 0.000 0.931 97 K CB -0.096 32.331 32.500 -0.120 0.000 0.714 97 K HN 0.297 nan 8.250 nan 0.000 0.440 98 A N 1.379 124.213 122.820 0.025 0.000 1.898 98 A HA -0.166 4.155 4.320 0.001 0.000 0.216 98 A C 1.874 179.425 177.584 -0.056 0.000 1.181 98 A CA 1.583 53.611 52.037 -0.015 0.000 0.620 98 A CB -0.327 18.645 19.000 -0.046 0.000 0.819 98 A HN 0.287 nan 8.150 nan 0.000 0.442 99 K N -0.860 119.493 120.400 -0.078 0.000 2.057 99 K HA -0.074 4.246 4.320 0.001 0.000 0.207 99 K C 2.063 178.620 176.600 -0.072 0.000 1.049 99 K CA 1.722 57.954 56.287 -0.091 0.000 0.931 99 K CB -0.296 32.123 32.500 -0.136 0.000 0.714 99 K HN 0.491 nan 8.250 nan 0.000 0.440 100 M N 0.120 119.681 119.600 -0.065 0.000 2.229 100 M HA -0.111 4.370 4.480 0.001 0.000 0.264 100 M C 2.182 178.456 176.300 -0.043 0.000 1.063 100 M CA 1.298 56.566 55.300 -0.053 0.000 1.114 100 M CB -0.136 32.432 32.600 -0.053 0.000 1.387 100 M HN 0.173 nan 8.290 nan 0.000 0.420 101 A N -0.245 122.551 122.820 -0.040 0.000 2.169 101 A HA 0.303 4.624 4.320 0.001 0.000 0.212 101 A C 1.659 179.219 177.584 -0.038 0.000 1.153 101 A CA 0.852 52.868 52.037 -0.035 0.000 0.756 101 A CB -0.772 18.211 19.000 -0.028 0.000 0.813 101 A HN 0.622 nan 8.150 nan 0.000 0.471 102 G N -1.172 107.602 108.800 -0.043 0.000 2.221 102 G HA2 -0.257 3.704 3.960 0.001 0.000 0.265 102 G HA3 -0.257 3.704 3.960 0.001 0.000 0.265 102 G C -0.029 174.845 174.900 -0.044 0.000 1.041 102 G CA 0.804 45.881 45.100 -0.039 0.000 0.807 102 G HN 0.521 nan 8.290 nan 0.000 0.502 103 M N 0.019 119.582 119.600 -0.062 0.000 2.572 103 M HA 0.505 4.985 4.480 0.001 0.000 0.299 103 M C -2.586 173.642 176.300 -0.120 0.000 1.205 103 M CA -2.369 52.875 55.300 -0.094 0.000 0.876 103 M CB 2.735 35.260 32.600 -0.126 0.000 1.728 103 M HN -0.092 nan 8.290 nan 0.000 0.458 104 P HA 0.044 nan 4.420 nan 0.000 0.275 104 P C 0.450 177.563 177.300 -0.313 0.000 1.228 104 P CA -0.384 62.653 63.100 -0.104 0.000 0.786 104 P CB 0.985 32.749 31.700 0.107 0.000 0.927 105 L N 4.369 125.284 121.223 -0.513 0.000 2.051 105 L HA -0.254 4.087 4.340 0.001 0.000 0.214 105 L C 2.542 179.278 176.870 -0.223 0.000 1.076 105 L CA 2.118 56.696 54.840 -0.437 0.000 0.758 105 L CB -2.040 39.670 42.059 -0.582 0.000 0.890 105 L HN 0.475 nan 8.230 nan 0.000 0.433 106 Y N -1.552 118.799 120.300 0.086 0.000 2.315 106 Y HA -0.204 4.347 4.550 0.001 0.000 0.288 106 Y C 2.189 178.107 175.900 0.029 0.000 1.154 106 Y CA 1.366 59.555 58.100 0.148 0.000 1.229 106 Y CB -1.136 37.496 38.460 0.288 0.000 0.980 106 Y HN 0.283 nan 8.280 nan 0.000 0.540 107 Q N 0.464 119.922 119.800 -0.569 0.000 2.119 107 Q HA -0.071 4.270 4.340 0.001 0.000 0.201 107 Q C 2.150 178.036 176.000 -0.190 0.000 0.972 107 Q CA 1.289 56.874 55.803 -0.363 0.000 0.847 107 Q CB -0.305 28.182 28.738 -0.419 0.000 0.903 107 Q HN 0.542 nan 8.270 nan 0.000 0.433 108 L N 0.068 121.174 121.223 -0.195 0.000 2.217 108 L HA -0.099 4.242 4.340 0.001 0.000 0.211 108 L C 2.172 178.884 176.870 -0.263 0.000 1.107 108 L CA 1.018 55.775 54.840 -0.139 0.000 0.783 108 L CB -0.520 41.527 42.059 -0.020 0.000 0.919 108 L HN 0.121 nan 8.230 nan 0.000 0.442 109 L N -1.201 119.765 121.223 -0.429 0.000 2.395 109 L HA 0.110 4.451 4.340 0.001 0.000 0.218 109 L C 1.479 177.743 176.870 -1.009 0.000 1.130 109 L CA 0.930 55.260 54.840 -0.849 0.000 0.826 109 L CB -0.388 41.074 42.059 -0.995 0.000 0.941 109 L HN 0.503 nan 8.230 nan 0.000 0.451 110 G N -1.439 107.093 108.800 -0.447 0.000 2.870 110 G HA2 0.188 4.149 3.960 0.001 0.000 0.216 110 G HA3 0.188 4.149 3.960 0.001 0.000 0.216 110 G C 0.467 175.473 174.900 0.176 0.000 0.973 110 G CA -0.321 44.709 45.100 -0.115 0.000 0.807 110 G HN 0.634 nan 8.290 nan 0.000 0.573 111 G N -0.472 108.444 108.800 0.193 0.000 2.757 111 G HA2 0.148 4.109 3.960 0.001 0.000 0.638 111 G HA3 0.148 4.109 3.960 0.001 0.000 0.638 111 G C -0.177 174.993 174.900 0.450 0.000 1.344 111 G CA 0.227 45.524 45.100 0.328 0.000 0.855 111 G HN 1.085 nan 8.290 nan 0.000 0.537 112 R N 0.019 120.738 120.500 0.365 0.000 2.401 112 R HA 0.498 4.839 4.340 0.001 0.000 0.299 112 R C 1.001 177.315 176.300 0.024 0.000 1.064 112 R CA 0.490 56.643 56.100 0.089 0.000 1.000 112 R CB 0.208 30.496 30.300 -0.020 0.000 0.973 112 R HN 0.446 nan 8.270 nan 0.000 0.438 113 S N 4.120 119.774 115.700 -0.076 0.000 2.512 113 S HA 0.115 4.585 4.470 0.001 0.000 0.216 113 S C -0.223 174.294 174.600 -0.138 0.000 1.006 113 S CA -0.188 57.941 58.200 -0.118 0.000 0.915 113 S CB 0.220 63.289 63.200 -0.219 0.000 0.824 113 S HN 0.753 nan 8.310 nan 0.000 0.497 114 R N -0.157 120.234 120.500 -0.181 0.000 2.733 114 R HA 0.502 4.843 4.340 0.001 0.000 0.272 114 R C -0.478 175.704 176.300 -0.196 0.000 1.029 114 R CA -0.645 55.344 56.100 -0.185 0.000 0.888 114 R CB 0.475 30.625 30.300 -0.250 0.000 1.251 114 R HN -0.077 nan 8.270 nan 0.000 0.464 115 D N 0.228 120.541 120.400 -0.146 0.000 2.306 115 D HA 0.146 4.787 4.640 0.001 0.000 0.239 115 D C 0.588 176.782 176.300 -0.177 0.000 1.105 115 D CA 1.476 55.434 54.000 -0.069 0.000 0.950 115 D CB -0.396 40.432 40.800 0.047 0.000 1.036 115 D HN 0.618 nan 8.370 nan 0.000 0.428 116 G N -0.342 108.280 108.800 -0.296 0.000 2.477 116 G HA2 0.512 4.473 3.960 0.001 0.000 0.304 116 G HA3 0.512 4.473 3.960 0.001 0.000 0.304 116 G C -0.481 173.958 174.900 -0.769 0.000 1.175 116 G CA -0.471 44.047 45.100 -0.969 0.000 0.907 116 G HN 0.276 nan 8.290 nan 0.000 0.509 117 I N 1.510 121.549 120.570 -0.886 0.000 2.354 117 I HA 0.215 4.386 4.170 0.001 0.000 0.286 117 I C 0.456 176.365 176.117 -0.347 0.000 1.007 117 I CA -0.671 60.235 61.300 -0.656 0.000 1.167 117 I CB 1.133 38.747 38.000 -0.642 0.000 1.320 117 I HN 0.502 nan 8.210 nan 0.000 0.458 118 M N 7.881 127.441 119.600 -0.066 0.000 2.252 118 M HA 0.270 4.750 4.480 0.001 0.000 0.348 118 M C -0.316 176.020 176.300 0.060 0.000 1.334 118 M CA 0.243 55.551 55.300 0.013 0.000 1.071 118 M CB 0.543 33.196 32.600 0.088 0.000 1.763 118 M HN 0.497 nan 8.290 nan 0.000 0.452 119 V N 3.573 123.489 119.914 0.004 0.000 3.158 119 V HA 0.788 4.909 4.120 0.001 0.000 0.315 119 V C -1.490 174.644 176.094 0.068 0.000 1.148 119 V CA -0.861 61.454 62.300 0.024 0.000 1.042 119 V CB 1.801 33.677 31.823 0.088 0.000 1.101 119 V HN 0.880 nan 8.190 nan 0.000 0.448 120 Y N -0.281 119.987 120.300 -0.053 0.000 2.477 120 Y HA 0.981 5.531 4.550 0.001 0.000 0.347 120 Y C 0.069 175.877 175.900 -0.155 0.000 0.981 120 Y CA -0.547 57.457 58.100 -0.161 0.000 1.033 120 Y CB 1.449 39.624 38.460 -0.476 0.000 1.245 120 Y HN 1.039 nan 8.280 nan 0.000 0.455 121 G N 0.751 109.461 108.800 -0.150 0.000 2.552 121 G HA2 0.481 4.442 3.960 0.001 0.000 0.318 121 G HA3 0.481 4.442 3.960 0.001 0.000 0.318 121 G C -1.821 172.495 174.900 -0.974 0.000 1.240 121 G CA -1.074 43.632 45.100 -0.657 0.000 1.002 121 G HN 0.780 nan 8.290 nan 0.000 0.493 122 H N -0.557 118.022 119.070 -0.819 0.000 2.725 122 H HA 0.589 5.145 4.556 0.001 0.000 0.283 122 H C 0.224 175.345 175.328 -0.344 0.000 1.110 122 H CA -0.221 55.583 56.048 -0.406 0.000 1.289 122 H CB 1.164 30.850 29.762 -0.127 0.000 1.400 122 H HN 0.627 nan 8.280 nan 0.000 0.493 123 A N 4.220 126.882 122.820 -0.263 0.000 2.289 123 A HA 0.447 4.767 4.320 0.001 0.000 0.298 123 A C -0.059 177.559 177.584 0.056 0.000 1.208 123 A CA -0.707 51.328 52.037 -0.003 0.000 0.845 123 A CB 0.163 19.135 19.000 -0.047 0.000 1.125 123 A HN 0.861 nan 8.150 nan 0.000 0.517 124 N N 1.742 120.504 118.700 0.104 0.000 2.329 124 N HA 0.720 5.460 4.740 0.001 0.000 0.282 124 N C -0.572 174.987 175.510 0.082 0.000 1.198 124 N CA -0.146 52.962 53.050 0.097 0.000 0.790 124 N CB 2.136 40.691 38.487 0.113 0.000 1.579 124 N HN 0.740 nan 8.380 nan 0.000 0.475 125 G N -0.909 107.939 108.800 0.079 0.000 2.692 125 G HA2 0.373 4.334 3.960 0.001 0.000 0.291 125 G HA3 0.373 4.334 3.960 0.001 0.000 0.291 125 G C 0.380 175.326 174.900 0.078 0.000 1.423 125 G CA -0.273 44.866 45.100 0.066 0.000 0.843 125 G HN 0.597 nan 8.290 nan 0.000 0.486 126 S N -0.978 114.759 115.700 0.063 0.000 2.453 126 S HA 0.088 4.559 4.470 0.001 0.000 0.231 126 S C 0.588 175.232 174.600 0.073 0.000 1.005 126 S CA 1.578 59.813 58.200 0.059 0.000 0.949 126 S CB -0.349 62.873 63.200 0.037 0.000 0.774 126 S HN 0.884 nan 8.310 nan 0.000 0.510 127 D N -1.142 119.315 120.400 0.096 0.000 2.677 127 D HA 0.408 5.048 4.640 0.001 0.000 0.298 127 D C 0.718 177.107 176.300 0.149 0.000 1.250 127 D CA -0.890 53.211 54.000 0.168 0.000 0.888 127 D CB -0.106 40.776 40.800 0.137 0.000 1.397 127 D HN -0.002 nan 8.370 nan 0.000 0.461 128 I N 0.275 120.946 120.570 0.168 0.000 2.151 128 I HA -0.268 3.902 4.170 0.001 0.000 0.243 128 I C 2.472 178.566 176.117 -0.039 0.000 1.080 128 I CA 2.008 63.288 61.300 -0.034 0.000 1.339 128 I CB -0.497 37.384 38.000 -0.198 0.000 1.039 128 I HN 0.603 nan 8.210 nan 0.000 0.409 129 A N 0.384 123.199 122.820 -0.008 0.000 1.873 129 A HA -0.318 4.002 4.320 0.001 0.000 0.218 129 A C 2.310 179.892 177.584 -0.003 0.000 1.193 129 A CA 2.319 54.346 52.037 -0.017 0.000 0.629 129 A CB -0.788 18.210 19.000 -0.003 0.000 0.826 129 A HN 0.545 nan 8.150 nan 0.000 0.447 130 E N -1.080 119.130 120.200 0.016 0.000 2.150 130 E HA -0.135 4.216 4.350 0.001 0.000 0.193 130 E C 1.890 178.505 176.600 0.025 0.000 0.985 130 E CA 1.517 57.929 56.400 0.021 0.000 0.814 130 E CB -0.137 29.580 29.700 0.028 0.000 0.752 130 E HN 0.568 nan 8.360 nan 0.000 0.466 131 T N 0.142 114.707 114.554 0.018 0.000 2.821 131 T HA -0.093 4.258 4.350 0.001 0.000 0.267 131 T C 1.869 176.570 174.700 0.001 0.000 1.046 131 T CA 1.079 63.184 62.100 0.007 0.000 1.139 131 T CB -0.083 68.772 68.868 -0.022 0.000 0.871 131 T HN 0.027 nan 8.240 nan 0.000 0.454 132 V N 1.495 121.404 119.914 -0.009 0.000 2.407 132 V HA -0.175 3.945 4.120 0.001 0.000 0.248 132 V C 2.525 178.706 176.094 0.145 0.000 1.055 132 V CA 1.794 64.123 62.300 0.048 0.000 1.049 132 V CB -0.522 31.279 31.823 -0.038 0.000 0.662 132 V HN 0.559 nan 8.190 nan 0.000 0.455 133 E N 0.257 120.506 120.200 0.081 0.000 2.047 133 E HA -0.201 4.150 4.350 0.001 0.000 0.191 133 E C 2.274 178.928 176.600 0.090 0.000 0.987 133 E CA 1.255 57.708 56.400 0.089 0.000 0.799 133 E CB -0.225 29.499 29.700 0.039 0.000 0.752 133 E HN 0.550 nan 8.360 nan 0.000 0.449 134 A N 0.615 123.482 122.820 0.077 0.000 1.908 134 A HA -0.156 4.164 4.320 0.001 0.000 0.218 134 A C 2.397 180.080 177.584 0.164 0.000 1.181 134 A CA 1.530 53.639 52.037 0.118 0.000 0.627 134 A CB -0.712 18.360 19.000 0.120 0.000 0.818 134 A HN 0.241 nan 8.150 nan 0.000 0.445 135 V N -0.124 119.829 119.914 0.066 0.000 2.407 135 V HA -0.180 3.941 4.120 0.001 0.000 0.248 135 V C 2.790 178.752 176.094 -0.220 0.000 1.055 135 V CA 1.879 64.139 62.300 -0.066 0.000 1.049 135 V CB -1.388 30.346 31.823 -0.148 0.000 0.662 135 V HN 0.627 nan 8.190 nan 0.000 0.455 136 G N -0.928 107.769 108.800 -0.171 0.000 2.422 136 G HA2 -0.347 3.614 3.960 0.001 0.000 0.218 136 G HA3 -0.347 3.614 3.960 0.001 0.000 0.218 136 G C 1.436 176.293 174.900 -0.072 0.000 1.146 136 G CA 1.232 46.210 45.100 -0.204 0.000 0.769 136 G HN 0.641 nan 8.290 nan 0.000 0.547 137 H N -0.411 118.594 119.070 -0.107 0.000 2.353 137 H HA -0.075 4.481 4.556 0.001 0.000 0.300 137 H C 2.143 177.333 175.328 -0.230 0.000 1.090 137 H CA 1.453 57.404 56.048 -0.162 0.000 1.327 137 H CB -0.358 29.275 29.762 -0.215 0.000 1.383 137 H HN 0.415 nan 8.280 nan 0.000 0.508 138 Y N -0.182 119.931 120.300 -0.311 0.000 2.242 138 Y HA -0.089 4.462 4.550 0.001 0.000 0.291 138 Y C 2.667 178.455 175.900 -0.187 0.000 1.137 138 Y CA 1.282 59.126 58.100 -0.428 0.000 1.181 138 Y CB -0.210 37.927 38.460 -0.537 0.000 0.989 138 Y HN 0.217 nan 8.280 nan 0.000 0.527 139 I N -0.227 120.273 120.570 -0.118 0.000 2.226 139 I HA -0.309 3.862 4.170 0.001 0.000 0.245 139 I C 1.716 177.821 176.117 -0.020 0.000 1.100 139 I CA 1.394 62.599 61.300 -0.159 0.000 1.374 139 I CB -0.324 37.383 38.000 -0.488 0.000 1.057 139 I HN 0.195 nan 8.210 nan 0.000 0.413 140 D N 0.642 121.011 120.400 -0.051 0.000 2.144 140 D HA -0.164 4.477 4.640 0.001 0.000 0.199 140 D C 2.140 178.455 176.300 0.025 0.000 0.984 140 D CA 1.351 55.350 54.000 -0.001 0.000 0.834 140 D CB -0.150 40.654 40.800 0.007 0.000 0.955 140 D HN 0.346 nan 8.370 nan 0.000 0.465 141 M N -0.794 118.808 119.600 0.003 0.000 2.659 141 M HA 0.087 4.568 4.480 0.001 0.000 0.243 141 M C 1.051 177.501 176.300 0.250 0.000 1.111 141 M CA 0.724 56.094 55.300 0.116 0.000 1.070 141 M CB 0.440 33.096 32.600 0.092 0.000 1.525 141 M HN 0.130 nan 8.290 nan 0.000 0.517 142 G N -0.258 108.678 108.800 0.225 0.000 2.141 142 G HA2 -0.249 3.711 3.960 0.001 0.000 0.231 142 G HA3 -0.249 3.711 3.960 0.001 0.000 0.231 142 G C -0.330 174.697 174.900 0.212 0.000 0.984 142 G CA -0.605 44.603 45.100 0.180 0.000 0.660 142 G HN 0.386 nan 8.290 nan 0.000 0.525 143 Y N 0.772 121.182 120.300 0.183 0.000 2.425 143 Y HA 0.399 4.950 4.550 0.001 0.000 0.331 143 Y C 1.846 177.847 175.900 0.169 0.000 1.157 143 Y CA 0.575 58.799 58.100 0.207 0.000 1.372 143 Y CB 0.863 39.452 38.460 0.214 0.000 1.253 143 Y HN 0.116 nan 8.280 nan 0.000 0.536 144 K N 1.995 122.534 120.400 0.232 0.000 2.323 144 K HA 0.395 4.716 4.320 0.001 0.000 0.197 144 K C 0.044 176.755 176.600 0.185 0.000 1.043 144 K CA 0.600 56.990 56.287 0.171 0.000 0.997 144 K CB 0.457 33.018 32.500 0.102 0.000 0.807 144 K HN 0.549 nan 8.250 nan 0.000 0.497 145 A N 1.203 124.122 122.820 0.164 0.000 2.449 145 A HA 0.677 4.997 4.320 0.001 0.000 0.302 145 A C -1.403 176.167 177.584 -0.022 0.000 1.048 145 A CA -0.740 51.305 52.037 0.013 0.000 0.708 145 A CB 1.010 19.868 19.000 -0.237 0.000 1.274 145 A HN 0.069 nan 8.150 nan 0.000 0.410 146 I N 0.810 121.287 120.570 -0.155 0.000 2.569 146 I HA 0.489 4.659 4.170 0.001 0.000 0.290 146 I C 0.028 175.968 176.117 -0.296 0.000 1.088 146 I CA -0.308 60.831 61.300 -0.270 0.000 1.047 146 I CB 2.156 39.988 38.000 -0.279 0.000 1.237 146 I HN 0.736 nan 8.210 nan 0.000 0.421 147 R N 4.157 124.450 120.500 -0.346 0.000 2.254 147 R HA 0.852 5.192 4.340 0.001 0.000 0.318 147 R C -0.927 175.304 176.300 -0.114 0.000 1.031 147 R CA -0.456 55.485 56.100 -0.264 0.000 0.905 147 R CB 1.115 31.240 30.300 -0.292 0.000 1.050 147 R HN 0.845 nan 8.270 nan 0.000 0.456 148 A N 4.878 127.731 122.820 0.055 0.000 2.287 148 A HA 0.390 4.711 4.320 0.001 0.000 0.317 148 A C -1.098 176.613 177.584 0.212 0.000 1.220 148 A CA -0.737 51.327 52.037 0.044 0.000 0.835 148 A CB 1.473 20.388 19.000 -0.141 0.000 1.180 148 A HN 0.644 nan 8.150 nan 0.000 0.500 149 Q N 0.978 120.875 119.800 0.161 0.000 2.337 149 Q HA 0.554 4.895 4.340 0.001 0.000 0.270 149 Q C -0.824 175.289 176.000 0.188 0.000 1.043 149 Q CA -0.294 55.658 55.803 0.248 0.000 0.794 149 Q CB 2.151 31.018 28.738 0.216 0.000 1.281 149 Q HN 0.708 nan 8.270 nan 0.000 0.446 150 T N 0.122 114.817 114.554 0.235 0.000 2.887 150 T HA 0.715 5.066 4.350 0.001 0.000 0.288 150 T C -0.053 174.790 174.700 0.237 0.000 1.021 150 T CA -0.328 61.894 62.100 0.203 0.000 1.000 150 T CB 1.322 70.308 68.868 0.196 0.000 1.034 150 T HN 0.656 nan 8.240 nan 0.000 0.467 151 G N 1.485 110.389 108.800 0.174 0.000 2.569 151 G HA2 0.510 4.470 3.960 0.001 0.000 0.249 151 G HA3 0.510 4.470 3.960 0.001 0.000 0.249 151 G C -0.827 174.113 174.900 0.067 0.000 1.216 151 G CA -0.322 44.852 45.100 0.122 0.000 0.845 151 G HN 0.756 nan 8.290 nan 0.000 0.568 152 V N 2.718 122.607 119.914 -0.042 0.000 2.487 152 V HA 0.282 4.402 4.120 0.001 0.000 0.298 152 V C -2.093 173.790 176.094 -0.350 0.000 1.028 152 V CA -1.459 60.657 62.300 -0.307 0.000 0.860 152 V CB 2.154 33.885 31.823 -0.154 0.000 0.991 152 V HN 0.573 nan 8.190 nan 0.000 0.427 153 P HA 0.216 nan 4.420 nan 0.000 0.260 153 P C 0.947 178.107 177.300 -0.233 0.000 1.185 153 P CA 1.460 64.369 63.100 -0.318 0.000 0.763 153 P CB 0.463 31.959 31.700 -0.341 0.000 0.776 154 G N 2.681 111.389 108.800 -0.153 0.000 2.176 154 G HA2 -0.199 3.762 3.960 0.001 0.000 0.232 154 G HA3 -0.199 3.762 3.960 0.001 0.000 0.232 154 G C 0.019 174.845 174.900 -0.123 0.000 0.986 154 G CA -0.442 44.581 45.100 -0.129 0.000 0.643 154 G HN 0.486 nan 8.290 nan 0.000 0.522 155 I N 0.699 121.200 120.570 -0.114 0.000 2.465 155 I HA 0.381 4.552 4.170 0.001 0.000 0.291 155 I C 0.218 176.334 176.117 -0.002 0.000 1.014 155 I CA -0.955 60.304 61.300 -0.069 0.000 1.093 155 I CB 2.050 39.998 38.000 -0.086 0.000 1.267 155 I HN 0.012 nan 8.210 nan 0.000 0.431 156 K N 6.543 126.964 120.400 0.035 0.000 2.276 156 K HA 0.161 4.481 4.320 0.001 0.000 0.285 156 K C -0.572 176.090 176.600 0.104 0.000 1.062 156 K CA -0.147 56.173 56.287 0.055 0.000 0.918 156 K CB 0.499 33.027 32.500 0.047 0.000 1.055 156 K HN 0.591 nan 8.250 nan 0.000 0.477 174 S N -0.669 115.066 115.700 0.059 0.000 2.440 174 S HA 0.067 4.537 4.470 0.001 0.000 0.238 174 S C 0.562 175.292 174.600 0.217 0.000 1.010 174 S CA 1.726 59.990 58.200 0.107 0.000 0.972 174 S CB -0.666 62.563 63.200 0.049 0.000 0.774 174 S HN 0.558 nan 8.310 nan 0.000 0.501 175 L N 0.395 121.664 121.223 0.078 0.000 2.424 175 L HA 0.455 4.796 4.340 0.001 0.000 0.258 175 L C -2.750 174.006 176.870 -0.190 0.000 0.995 175 L CA -2.642 52.083 54.840 -0.193 0.000 0.821 175 L CB 2.049 43.997 42.059 -0.184 0.000 1.383 175 L HN -0.151 nan 8.230 nan 0.000 0.410 176 P HA 0.036 nan 4.420 nan 0.000 0.261 176 P C -0.815 176.389 177.300 -0.160 0.000 1.183 176 P CA 0.275 63.243 63.100 -0.220 0.000 0.761 176 P CB 0.502 32.042 31.700 -0.268 0.000 0.785 177 S N 1.722 117.337 115.700 -0.141 0.000 2.580 177 S HA 0.254 4.724 4.470 0.001 0.000 0.274 177 S C 0.133 174.670 174.600 -0.104 0.000 1.329 177 S CA -0.565 57.573 58.200 -0.104 0.000 1.036 177 S CB 0.512 63.658 63.200 -0.090 0.000 0.919 177 S HN 0.144 nan 8.310 nan 0.000 0.515 178 V N 3.308 123.191 119.914 -0.052 0.000 2.370 178 V HA 0.459 4.580 4.120 0.001 0.000 0.283 178 V C 0.627 176.739 176.094 0.029 0.000 1.023 178 V CA -0.710 61.581 62.300 -0.016 0.000 0.857 178 V CB 1.003 32.823 31.823 -0.004 0.000 0.985 178 V HN 1.048 nan 8.190 nan 0.000 0.443 179 T N 2.051 116.653 114.554 0.079 0.000 2.952 179 T HA 0.823 5.173 4.350 0.001 0.000 0.286 179 T C 0.237 175.041 174.700 0.174 0.000 1.024 179 T CA -0.317 61.869 62.100 0.144 0.000 1.029 179 T CB 1.979 70.991 68.868 0.240 0.000 1.094 179 T HN 0.822 nan 8.240 nan 0.000 0.515 180 G N -0.386 108.521 108.800 0.178 0.000 2.509 180 G HA2 0.612 4.573 3.960 0.001 0.000 0.328 180 G HA3 0.612 4.573 3.960 0.001 0.000 0.328 180 G C -1.808 173.273 174.900 0.302 0.000 1.194 180 G CA -1.019 44.187 45.100 0.176 0.000 0.967 180 G HN 0.835 nan 8.290 nan 0.000 0.488 181 W N 0.359 121.652 121.300 -0.011 0.000 3.419 181 W HA 0.479 5.139 4.660 0.001 0.000 0.298 181 W C -2.536 173.913 176.519 -0.116 0.000 1.260 181 W CA -0.582 56.738 57.345 -0.040 0.000 1.199 181 W CB 2.257 31.711 29.460 -0.009 0.000 1.349 181 W HN 0.625 nan 8.180 nan 0.000 0.557 182 D N 2.044 121.707 120.400 -1.228 0.000 2.613 182 D HA 0.263 4.903 4.640 0.001 0.000 0.230 182 D C 0.514 176.104 176.300 -1.184 0.000 1.365 182 D CA -0.118 53.334 54.000 -0.913 0.000 0.976 182 D CB 2.098 42.602 40.800 -0.493 0.000 1.415 182 D HN 0.139 nan 8.370 nan 0.000 0.589 183 T N 1.831 115.953 114.554 -0.720 0.000 2.708 183 T HA -0.178 4.173 4.350 0.001 0.000 0.266 183 T C 1.783 176.421 174.700 -0.102 0.000 1.037 183 T CA 1.137 63.106 62.100 -0.218 0.000 1.146 183 T CB -0.088 68.883 68.868 0.171 0.000 0.865 183 T HN 0.271 nan 8.240 nan 0.000 0.435 184 R N 1.718 122.145 120.500 -0.121 0.000 2.091 184 R HA -0.008 4.333 4.340 0.001 0.000 0.238 184 R C 2.116 178.368 176.300 -0.080 0.000 1.136 184 R CA 1.656 57.720 56.100 -0.060 0.000 0.959 184 R CB -0.469 29.792 30.300 -0.066 0.000 0.856 184 R HN 0.351 nan 8.270 nan 0.000 0.437 185 K N -0.390 119.902 120.400 -0.179 0.000 2.063 185 K HA -0.073 4.248 4.320 0.001 0.000 0.208 185 K C 2.041 178.582 176.600 -0.099 0.000 1.048 185 K CA 1.548 57.737 56.287 -0.163 0.000 0.928 185 K CB -0.222 32.127 32.500 -0.251 0.000 0.713 185 K HN 0.289 nan 8.250 nan 0.000 0.442 186 A N 1.309 124.028 122.820 -0.168 0.000 1.897 186 A HA -0.078 4.242 4.320 0.001 0.000 0.215 186 A C 2.093 179.806 177.584 0.216 0.000 1.181 186 A CA 1.017 53.084 52.037 0.051 0.000 0.620 186 A CB -0.553 18.470 19.000 0.039 0.000 0.821 186 A HN 0.146 nan 8.150 nan 0.000 0.443 187 L N -0.019 121.320 121.223 0.194 0.000 2.131 187 L HA -0.179 4.162 4.340 0.001 0.000 0.210 187 L C 1.645 178.581 176.870 0.110 0.000 1.092 187 L CA 0.991 55.926 54.840 0.159 0.000 0.759 187 L CB -0.512 41.626 42.059 0.131 0.000 0.903 187 L HN 0.372 nan 8.230 nan 0.000 0.435 188 N N -1.694 117.067 118.700 0.102 0.000 2.463 188 N HA -0.111 4.629 4.740 0.001 0.000 0.181 188 N C 1.284 176.888 175.510 0.158 0.000 1.078 188 N CA 0.715 53.823 53.050 0.098 0.000 0.902 188 N CB 0.226 38.755 38.487 0.070 0.000 0.970 188 N HN 0.351 nan 8.380 nan 0.000 0.451 189 Y N 0.086 120.400 120.300 0.023 0.000 2.594 189 Y HA 0.174 4.725 4.550 0.001 0.000 0.283 189 Y C 2.019 177.937 175.900 0.030 0.000 1.140 189 Y CA 0.203 58.314 58.100 0.018 0.000 1.261 189 Y CB -0.117 38.349 38.460 0.011 0.000 1.358 189 Y HN -0.266 nan 8.280 nan 0.000 0.513 190 V N 2.094 122.106 119.914 0.163 0.000 2.282 190 V HA -0.266 3.855 4.120 0.001 0.000 0.249 190 V C -0.687 175.419 176.094 0.021 0.000 1.057 190 V CA 2.563 64.911 62.300 0.081 0.000 1.032 190 V CB -1.785 30.131 31.823 0.154 0.000 0.645 190 V HN 0.271 nan 8.190 nan 0.000 0.447 191 P HA -0.153 nan 4.420 nan 0.000 0.216 191 P C 1.573 178.827 177.300 -0.077 0.000 1.150 191 P CA 1.379 64.525 63.100 0.077 0.000 0.837 191 P CB -0.080 31.686 31.700 0.110 0.000 0.786 192 K N -0.955 119.341 120.400 -0.172 0.000 2.147 192 K HA -0.137 4.184 4.320 0.001 0.000 0.205 192 K C 1.927 178.291 176.600 -0.394 0.000 1.049 192 K CA 0.912 57.028 56.287 -0.284 0.000 0.936 192 K CB -0.787 31.514 32.500 -0.331 0.000 0.722 192 K HN 0.096 nan 8.250 nan 0.000 0.446 193 L N 0.350 121.310 121.223 -0.438 0.000 2.017 193 L HA -0.120 4.221 4.340 0.001 0.000 0.208 193 L C 1.777 178.265 176.870 -0.638 0.000 1.073 193 L CA 1.759 56.280 54.840 -0.531 0.000 0.745 193 L CB -0.443 41.272 42.059 -0.574 0.000 0.894 193 L HN 0.008 nan 8.230 nan 0.000 0.432 194 F N 0.111 119.821 119.950 -0.400 0.000 2.325 194 F HA -0.065 4.463 4.527 0.001 0.000 0.299 194 F C 2.541 177.837 175.800 -0.840 0.000 1.090 194 F CA 1.309 59.025 58.000 -0.473 0.000 1.392 194 F CB -0.481 38.326 39.000 -0.322 0.000 1.053 194 F HN 0.306 nan 8.300 nan 0.000 0.521 195 E N 0.520 120.132 120.200 -0.980 0.000 2.072 195 E HA -0.196 4.155 4.350 0.001 0.000 0.191 195 E C 1.968 178.319 176.600 -0.415 0.000 0.985 195 E CA 1.340 57.171 56.400 -0.949 0.000 0.801 195 E CB 0.029 29.412 29.700 -0.529 0.000 0.750 195 E HN 0.231 nan 8.360 nan 0.000 0.452 196 E N 0.652 120.636 120.200 -0.360 0.000 2.106 196 E HA -0.140 4.210 4.350 0.001 0.000 0.192 196 E C 2.321 178.758 176.600 -0.271 0.000 0.984 196 E CA 0.622 56.860 56.400 -0.270 0.000 0.806 196 E CB -0.185 29.361 29.700 -0.257 0.000 0.750 196 E HN 0.403 nan 8.360 nan 0.000 0.458 197 L N 0.564 121.616 121.223 -0.284 0.000 2.046 197 L HA -0.164 4.176 4.340 0.001 0.000 0.208 197 L C 2.505 179.283 176.870 -0.152 0.000 1.077 197 L CA 0.999 55.737 54.840 -0.171 0.000 0.747 197 L CB -0.248 41.711 42.059 -0.167 0.000 0.896 197 L HN -0.008 nan 8.230 nan 0.000 0.432 198 R N 0.117 120.480 120.500 -0.227 0.000 2.115 198 R HA -0.114 4.227 4.340 0.001 0.000 0.226 198 R C 2.096 178.291 176.300 -0.174 0.000 1.100 198 R CA 0.930 56.839 56.100 -0.318 0.000 0.980 198 R CB -0.433 29.591 30.300 -0.461 0.000 0.875 198 R HN 0.357 nan 8.270 nan 0.000 0.445 199 K N 0.113 120.431 120.400 -0.136 0.000 2.097 199 K HA -0.068 4.253 4.320 0.001 0.000 0.205 199 K C 1.403 177.913 176.600 -0.150 0.000 1.050 199 K CA 1.601 57.836 56.287 -0.087 0.000 0.938 199 K CB 0.163 32.607 32.500 -0.092 0.000 0.718 199 K HN 0.022 nan 8.250 nan 0.000 0.442 200 T N -0.482 113.902 114.554 -0.285 0.000 2.894 200 T HA -0.037 4.313 4.350 0.001 0.000 0.258 200 T C 0.811 175.189 174.700 -0.537 0.000 1.043 200 T CA 0.983 62.785 62.100 -0.497 0.000 1.141 200 T CB -0.104 68.269 68.868 -0.826 0.000 0.873 200 T HN 0.241 nan 8.240 nan 0.000 0.449 201 Y N 0.741 121.001 120.300 -0.067 0.000 2.481 201 Y HA 0.486 5.037 4.550 0.001 0.000 0.247 201 Y C 1.562 177.471 175.900 0.015 0.000 1.151 201 Y CA -0.441 57.641 58.100 -0.031 0.000 1.238 201 Y CB -0.054 38.361 38.460 -0.076 0.000 1.179 201 Y HN 0.358 nan 8.280 nan 0.000 0.524 202 G N 0.478 109.321 108.800 0.073 0.000 2.693 202 G HA2 -0.295 3.666 3.960 0.001 0.000 0.226 202 G HA3 -0.295 3.666 3.960 0.001 0.000 0.226 202 G C -0.101 174.787 174.900 -0.021 0.000 1.354 202 G CA -0.136 45.030 45.100 0.109 0.000 0.873 202 G HN 0.187 nan 8.290 nan 0.000 0.562 203 F N 0.557 120.576 119.950 0.116 0.000 2.639 203 F HA 0.263 4.791 4.527 0.001 0.000 0.302 203 F C 1.899 177.723 175.800 0.040 0.000 1.097 203 F CA 0.286 58.344 58.000 0.098 0.000 1.294 203 F CB 0.637 39.683 39.000 0.077 0.000 1.027 203 F HN 0.319 nan 8.300 nan 0.000 0.550 204 D N -0.804 119.672 120.400 0.127 0.000 2.183 204 D HA -0.070 4.570 4.640 0.001 0.000 0.203 204 D C 0.464 176.592 176.300 -0.287 0.000 0.969 204 D CA 1.206 55.154 54.000 -0.086 0.000 0.842 204 D CB -0.175 40.517 40.800 -0.181 0.000 0.957 204 D HN 0.283 nan 8.370 nan 0.000 0.484 205 H N -0.213 118.804 119.070 -0.087 0.000 2.481 205 H HA 0.199 4.756 4.556 0.001 0.000 0.339 205 H C 0.299 175.538 175.328 -0.148 0.000 1.131 205 H CA -0.364 55.584 56.048 -0.165 0.000 1.301 205 H CB 0.575 30.274 29.762 -0.105 0.000 1.476 205 H HN 0.019 nan 8.280 nan 0.000 0.529 206 H N 2.779 121.897 119.070 0.079 0.000 2.767 206 H HA 0.155 4.711 4.556 0.001 0.000 0.316 206 H C -0.185 175.103 175.328 -0.067 0.000 1.059 206 H CA 0.040 56.092 56.048 0.007 0.000 1.461 206 H CB 0.338 29.974 29.762 -0.211 0.000 1.475 206 H HN 0.354 nan 8.280 nan 0.000 0.531 207 L N 4.953 126.244 121.223 0.114 0.000 2.333 207 L HA 0.306 4.646 4.340 0.001 0.000 0.280 207 L C -0.638 176.223 176.870 -0.014 0.000 1.004 207 L CA -0.833 54.048 54.840 0.068 0.000 0.820 207 L CB 1.395 43.583 42.059 0.216 0.000 1.247 207 L HN 0.209 nan 8.230 nan 0.000 0.416 208 L N 2.301 123.434 121.223 -0.151 0.000 2.333 208 L HA 0.596 4.937 4.340 0.001 0.000 0.269 208 L C -0.624 176.268 176.870 0.035 0.000 1.010 208 L CA -0.561 54.100 54.840 -0.299 0.000 0.818 208 L CB 1.620 43.104 42.059 -0.957 0.000 1.306 208 L HN 0.399 nan 8.230 nan 0.000 0.430 209 H N -0.069 118.990 119.070 -0.018 0.000 2.865 209 H HA 0.451 5.007 4.556 0.001 0.000 0.362 209 H C -1.708 173.672 175.328 0.087 0.000 1.114 209 H CA -0.644 55.465 56.048 0.103 0.000 1.208 209 H CB 1.599 31.378 29.762 0.029 0.000 1.727 209 H HN 0.530 nan 8.280 nan 0.000 0.534 210 D N 2.469 122.526 120.400 -0.571 0.000 2.373 210 D HA 0.227 4.867 4.640 0.001 0.000 0.227 210 D C 1.098 176.973 176.300 -0.708 0.000 1.091 210 D CA 0.057 53.698 54.000 -0.598 0.000 0.840 210 D CB 1.277 41.620 40.800 -0.762 0.000 1.060 210 D HN 0.892 nan 8.370 nan 0.000 0.502 211 G N 1.944 110.523 108.800 -0.368 0.000 2.598 211 G HA2 -0.159 3.802 3.960 0.001 0.000 0.215 211 G HA3 -0.159 3.802 3.960 0.001 0.000 0.215 211 G C 0.511 175.301 174.900 -0.183 0.000 1.131 211 G CA 0.101 45.176 45.100 -0.041 0.000 0.785 211 G HN 0.872 nan 8.290 nan 0.000 0.539 212 H N -0.211 118.610 119.070 -0.416 0.000 2.655 212 H HA -0.190 4.367 4.556 0.001 0.000 0.313 212 H C 0.695 175.712 175.328 -0.518 0.000 1.141 212 H CA 0.497 56.193 56.048 -0.587 0.000 1.138 212 H CB -1.908 27.514 29.762 -0.567 0.000 1.446 212 H HN 0.729 nan 8.280 nan 0.000 0.415 213 H N -2.573 116.397 119.070 -0.167 0.000 3.010 213 H HA -0.216 4.341 4.556 0.001 0.000 0.272 213 H C 1.374 176.529 175.328 -0.288 0.000 1.151 213 H CA 1.140 57.079 56.048 -0.181 0.000 1.159 213 H CB -0.699 28.946 29.762 -0.194 0.000 1.295 213 H HN 0.542 nan 8.280 nan 0.000 0.344 214 R N 0.145 120.444 120.500 -0.335 0.000 2.193 214 R HA 0.075 4.416 4.340 0.001 0.000 0.213 214 R C 0.496 176.680 176.300 -0.194 0.000 1.055 214 R CA 0.672 56.453 56.100 -0.533 0.000 0.995 214 R CB 0.000 29.430 30.300 -1.450 0.000 0.893 214 R HN 0.325 nan 8.270 nan 0.000 0.459 215 Y N 0.161 120.564 120.300 0.171 0.000 2.453 215 Y HA 0.243 4.794 4.550 0.001 0.000 0.326 215 Y C 1.236 177.230 175.900 0.156 0.000 1.186 215 Y CA -1.042 57.197 58.100 0.231 0.000 1.200 215 Y CB 0.727 39.279 38.460 0.153 0.000 1.247 215 Y HN -0.134 nan 8.280 nan 0.000 0.482 216 T N -1.944 112.819 114.554 0.349 0.000 2.847 216 T HA 0.233 4.584 4.350 0.001 0.000 0.279 216 T C -2.128 172.652 174.700 0.134 0.000 0.984 216 T CA -1.862 60.365 62.100 0.212 0.000 0.988 216 T CB 1.280 70.272 68.868 0.206 0.000 1.040 216 T HN 0.307 nan 8.240 nan 0.000 0.528 217 P HA -0.162 nan 4.420 nan 0.000 0.215 217 P C 1.872 179.176 177.300 0.006 0.000 1.157 217 P CA 0.895 64.001 63.100 0.011 0.000 0.868 217 P CB 0.007 31.727 31.700 0.032 0.000 0.788 218 Q N 0.520 120.339 119.800 0.031 0.000 2.124 218 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 218 Q C 1.812 177.807 176.000 -0.009 0.000 0.977 218 Q CA 1.841 57.642 55.803 -0.003 0.000 0.850 218 Q CB -0.453 28.289 28.738 0.007 0.000 0.901 218 Q HN 0.351 nan 8.270 nan 0.000 0.429 219 E N 0.066 120.302 120.200 0.058 0.000 2.106 219 E HA -0.101 4.250 4.350 0.001 0.000 0.192 219 E C 1.924 178.491 176.600 -0.056 0.000 0.984 219 E CA 0.885 57.331 56.400 0.075 0.000 0.806 219 E CB -0.087 29.776 29.700 0.272 0.000 0.750 219 E HN 0.463 nan 8.360 nan 0.000 0.458 220 A N 1.454 124.239 122.820 -0.057 0.000 1.930 220 A HA -0.049 4.271 4.320 0.001 0.000 0.217 220 A C 2.368 179.852 177.584 -0.166 0.000 1.175 220 A CA 1.459 53.386 52.037 -0.184 0.000 0.627 220 A CB -0.494 18.404 19.000 -0.170 0.000 0.815 220 A HN 0.282 nan 8.150 nan 0.000 0.443 221 A N 0.540 123.295 122.820 -0.109 0.000 1.898 221 A HA -0.208 4.113 4.320 0.001 0.000 0.216 221 A C 2.021 179.549 177.584 -0.094 0.000 1.181 221 A CA 2.042 54.033 52.037 -0.078 0.000 0.620 221 A CB -0.685 18.278 19.000 -0.062 0.000 0.819 221 A HN 0.588 nan 8.150 nan 0.000 0.442 222 N N 0.175 118.810 118.700 -0.108 0.000 2.043 222 N HA -0.165 4.576 4.740 0.001 0.000 0.193 222 N C 1.606 177.060 175.510 -0.093 0.000 1.037 222 N CA 1.927 54.922 53.050 -0.092 0.000 0.851 222 N CB -0.569 37.879 38.487 -0.066 0.000 1.027 222 N HN 0.301 nan 8.380 nan 0.000 0.422 223 L N 0.545 121.680 121.223 -0.147 0.000 2.046 223 L HA 0.067 4.408 4.340 0.001 0.000 0.208 223 L C 2.168 178.961 176.870 -0.128 0.000 1.077 223 L CA 2.247 56.985 54.840 -0.170 0.000 0.747 223 L CB -1.301 40.543 42.059 -0.360 0.000 0.896 223 L HN 0.284 nan 8.230 nan 0.000 0.432 224 G N -0.735 107.987 108.800 -0.131 0.000 2.440 224 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 224 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 224 G C 1.693 176.554 174.900 -0.066 0.000 1.154 224 G CA 0.964 46.007 45.100 -0.095 0.000 0.767 224 G HN 0.437 nan 8.290 nan 0.000 0.552 225 K N -0.363 120.004 120.400 -0.055 0.000 2.057 225 K HA 0.089 4.410 4.320 0.001 0.000 0.207 225 K C 2.618 179.189 176.600 -0.048 0.000 1.049 225 K CA 1.083 57.344 56.287 -0.042 0.000 0.931 225 K CB -0.221 32.261 32.500 -0.030 0.000 0.714 225 K HN 0.277 nan 8.250 nan 0.000 0.440 226 M N 0.559 120.138 119.600 -0.036 0.000 2.374 226 M HA -0.114 4.366 4.480 0.001 0.000 0.264 226 M C 1.678 177.994 176.300 0.028 0.000 1.067 226 M CA 1.269 56.568 55.300 -0.002 0.000 1.103 226 M CB -0.070 32.543 32.600 0.021 0.000 1.402 226 M HN 0.135 nan 8.290 nan 0.000 0.444 227 L N -0.979 120.243 121.223 -0.002 0.000 2.529 227 L HA -0.014 4.327 4.340 0.001 0.000 0.223 227 L C 1.916 178.748 176.870 -0.064 0.000 1.113 227 L CA 0.161 55.026 54.840 0.041 0.000 0.861 227 L CB -0.316 41.702 42.059 -0.069 0.000 1.012 227 L HN 0.268 nan 8.230 nan 0.000 0.461 228 E N 0.826 120.958 120.200 -0.112 0.000 2.097 228 E HA -0.233 4.118 4.350 0.001 0.000 0.196 228 E C -0.646 175.840 176.600 -0.190 0.000 1.000 228 E CA 1.416 57.745 56.400 -0.118 0.000 0.804 228 E CB -0.783 28.861 29.700 -0.093 0.000 0.740 228 E HN 0.445 nan 8.360 nan 0.000 0.454 229 P HA -0.149 nan 4.420 nan 0.000 0.222 229 P C 0.213 177.296 177.300 -0.361 0.000 1.147 229 P CA 1.124 63.932 63.100 -0.488 0.000 0.790 229 P CB -0.012 31.238 31.700 -0.750 0.000 0.780 230 Y N -1.225 119.189 120.300 0.190 0.000 2.457 230 Y HA 0.173 4.723 4.550 0.001 0.000 0.263 230 Y C 0.764 176.825 175.900 0.268 0.000 1.164 230 Y CA -0.626 57.619 58.100 0.242 0.000 1.274 230 Y CB -0.976 37.559 38.460 0.125 0.000 1.097 230 Y HN -0.135 nan 8.280 nan 0.000 0.523 231 Q N 0.355 120.322 119.800 0.278 0.000 2.437 231 Q HA -0.205 4.135 4.340 0.001 0.000 0.354 231 Q C -0.780 175.337 176.000 0.194 0.000 1.402 231 Q CA 0.398 56.342 55.803 0.235 0.000 1.020 231 Q CB -1.605 27.349 28.738 0.361 0.000 1.220 231 Q HN 0.405 nan 8.270 nan 0.000 0.368 232 L N -0.192 121.087 121.223 0.094 0.000 2.452 232 L HA 0.141 4.481 4.340 0.001 0.000 0.267 232 L C 1.598 178.533 176.870 0.108 0.000 1.188 232 L CA 0.424 55.294 54.840 0.051 0.000 0.821 232 L CB -0.028 41.965 42.059 -0.111 0.000 1.102 232 L HN 0.375 nan 8.230 nan 0.000 0.470 233 F N 1.641 121.555 119.950 -0.060 0.000 2.163 233 F HA 0.003 4.531 4.527 0.001 0.000 0.297 233 F C 0.080 175.887 175.800 0.012 0.000 1.094 233 F CA 0.932 58.864 58.000 -0.113 0.000 1.290 233 F CB 0.268 39.034 39.000 -0.390 0.000 1.017 233 F HN 0.521 nan 8.300 nan 0.000 0.483 234 W N -0.215 121.089 121.300 0.007 0.000 3.173 234 W HA 0.466 5.127 4.660 0.001 0.000 0.313 234 W C -2.723 173.746 176.519 -0.084 0.000 1.228 234 W CA -2.383 54.924 57.345 -0.063 0.000 1.185 234 W CB -0.081 29.324 29.460 -0.093 0.000 1.390 234 W HN -0.089 nan 8.180 nan 0.000 0.568 235 L N 3.060 124.450 121.223 0.278 0.000 2.319 235 L HA 0.576 4.916 4.340 0.001 0.000 0.281 235 L C -0.136 176.717 176.870 -0.029 0.000 1.005 235 L CA -0.619 54.296 54.840 0.125 0.000 0.828 235 L CB 1.244 43.308 42.059 0.008 0.000 1.227 235 L HN 0.603 nan 8.230 nan 0.000 0.415 236 E N 3.247 123.383 120.200 -0.105 0.000 2.242 236 E HA 0.229 4.580 4.350 0.001 0.000 0.275 236 E C -0.637 175.786 176.600 -0.294 0.000 1.002 236 E CA -0.490 55.695 56.400 -0.359 0.000 0.841 236 E CB 0.928 30.374 29.700 -0.424 0.000 1.109 236 E HN 0.710 nan 8.360 nan 0.000 0.394 237 D N 2.406 122.648 120.400 -0.264 0.000 2.706 237 D HA -0.228 4.413 4.640 0.001 0.000 0.230 237 D C 1.192 177.374 176.300 -0.197 0.000 1.184 237 D CA 0.987 54.838 54.000 -0.248 0.000 0.628 237 D CB -1.834 38.561 40.800 -0.676 0.000 1.019 237 D HN 0.580 nan 8.370 nan 0.000 0.415 238 C N -2.604 116.626 119.300 -0.117 0.000 2.411 238 C HA 0.037 4.498 4.460 0.001 0.000 0.279 238 C C 1.265 176.260 174.990 0.009 0.000 1.288 238 C CA 0.819 59.787 59.018 -0.082 0.000 1.764 238 C CB -0.438 27.164 27.740 -0.230 0.000 1.974 238 C HN 0.560 nan 8.230 nan 0.000 0.498 239 T N -0.415 114.121 114.554 -0.029 0.000 2.894 239 T HA 0.553 4.903 4.350 0.001 0.000 0.309 239 T C -3.172 171.653 174.700 0.207 0.000 1.208 239 T CA -0.740 61.400 62.100 0.066 0.000 1.016 239 T CB 1.532 70.397 68.868 -0.004 0.000 1.192 239 T HN -0.025 nan 8.240 nan 0.000 0.491 240 P HA 0.284 nan 4.420 nan 0.000 0.264 240 P C -0.774 176.656 177.300 0.216 0.000 1.183 240 P CA 0.074 63.259 63.100 0.141 0.000 0.763 240 P CB 0.467 32.153 31.700 -0.024 0.000 0.807 241 A N 2.843 125.807 122.820 0.240 0.000 2.594 241 A HA 0.143 4.463 4.320 0.001 0.000 0.287 241 A C 1.335 178.997 177.584 0.130 0.000 1.227 241 A CA -0.102 52.076 52.037 0.235 0.000 0.952 241 A CB -0.443 18.717 19.000 0.267 0.000 1.161 241 A HN 0.427 nan 8.150 nan 0.000 0.524 242 E N 0.714 120.963 120.200 0.082 0.000 2.153 242 E HA -0.131 4.219 4.350 0.001 0.000 0.194 242 E C 0.850 177.452 176.600 0.002 0.000 0.988 242 E CA 0.854 57.265 56.400 0.020 0.000 0.811 242 E CB 0.005 29.710 29.700 0.007 0.000 0.746 242 E HN 0.558 nan 8.360 nan 0.000 0.466 243 N N 1.046 119.765 118.700 0.031 0.000 2.462 243 N HA 0.015 4.755 4.740 0.001 0.000 0.242 243 N C -0.099 175.437 175.510 0.044 0.000 1.010 243 N CA 0.111 53.179 53.050 0.030 0.000 0.939 243 N CB 0.735 39.248 38.487 0.043 0.000 1.127 243 N HN 0.068 nan 8.380 nan 0.000 0.509 244 Q N 1.653 121.456 119.800 0.004 0.000 2.500 244 Q HA -0.066 4.275 4.340 0.001 0.000 0.213 244 Q C 0.328 176.348 176.000 0.033 0.000 0.974 244 Q CA 0.922 56.718 55.803 -0.012 0.000 0.918 244 Q CB 0.311 29.011 28.738 -0.063 0.000 0.980 244 Q HN 0.699 nan 8.270 nan 0.000 0.505 245 E N 0.125 120.358 120.200 0.054 0.000 2.481 245 E HA -0.010 4.341 4.350 0.001 0.000 0.195 245 E C 1.729 178.403 176.600 0.123 0.000 1.047 245 E CA 0.331 56.773 56.400 0.070 0.000 0.867 245 E CB 0.127 29.856 29.700 0.048 0.000 0.858 245 E HN 0.307 nan 8.360 nan 0.000 0.513 246 A N 0.754 123.676 122.820 0.169 0.000 2.024 246 A HA -0.164 4.157 4.320 0.001 0.000 0.220 246 A C 1.514 179.262 177.584 0.273 0.000 1.164 246 A CA 1.064 53.230 52.037 0.214 0.000 0.643 246 A CB -0.437 18.712 19.000 0.249 0.000 0.806 246 A HN 0.170 nan 8.150 nan 0.000 0.451 247 F N -0.655 119.310 119.950 0.026 0.000 2.789 247 F HA 0.167 4.695 4.527 0.001 0.000 0.300 247 F C 2.043 177.849 175.800 0.011 0.000 1.132 247 F CA 0.186 58.196 58.000 0.017 0.000 1.404 247 F CB -0.327 38.676 39.000 0.004 0.000 1.114 247 F HN 0.233 nan 8.300 nan 0.000 0.584 248 R N 0.505 121.104 120.500 0.165 0.000 2.080 248 R HA -0.169 4.171 4.340 0.001 0.000 0.236 248 R C 2.042 178.380 176.300 0.064 0.000 1.137 248 R CA 1.638 57.791 56.100 0.089 0.000 0.943 248 R CB -0.499 29.839 30.300 0.063 0.000 0.846 248 R HN 0.282 nan 8.270 nan 0.000 0.431 249 L N 0.218 121.485 121.223 0.073 0.000 2.083 249 L HA -0.157 4.184 4.340 0.001 0.000 0.209 249 L C 2.376 179.318 176.870 0.121 0.000 1.083 249 L CA 0.855 55.762 54.840 0.111 0.000 0.752 249 L CB -0.271 41.854 42.059 0.110 0.000 0.899 249 L HN 0.130 nan 8.230 nan 0.000 0.433 250 V N -0.398 119.530 119.914 0.024 0.000 2.261 250 V HA -0.264 3.857 4.120 0.001 0.000 0.246 250 V C 2.611 178.707 176.094 0.004 0.000 1.047 250 V CA 1.772 64.052 62.300 -0.032 0.000 1.015 250 V CB -0.636 31.060 31.823 -0.211 0.000 0.642 250 V HN 0.369 nan 8.190 nan 0.000 0.446 251 R N 0.440 120.948 120.500 0.014 0.000 2.096 251 R HA -0.177 4.163 4.340 0.001 0.000 0.235 251 R C 2.332 178.621 176.300 -0.018 0.000 1.127 251 R CA 1.840 57.948 56.100 0.014 0.000 0.968 251 R CB -0.684 29.640 30.300 0.040 0.000 0.861 251 R HN 0.686 nan 8.270 nan 0.000 0.440 252 Q N -1.327 118.450 119.800 -0.039 0.000 2.230 252 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 252 Q C 0.812 176.660 176.000 -0.253 0.000 0.963 252 Q CA 1.638 57.351 55.803 -0.149 0.000 0.866 252 Q CB 0.067 28.686 28.738 -0.199 0.000 0.931 252 Q HN 0.604 nan 8.270 nan 0.000 0.452 253 H N -1.535 117.520 119.070 -0.025 0.000 2.648 253 H HA 0.231 4.788 4.556 0.001 0.000 0.265 253 H C -0.352 174.953 175.328 -0.037 0.000 0.961 253 H CA 0.631 56.661 56.048 -0.029 0.000 1.185 253 H CB 1.280 31.024 29.762 -0.030 0.000 1.449 253 H HN 0.003 nan 8.280 nan 0.000 0.523 254 T N -0.254 114.332 114.554 0.053 0.000 2.903 254 T HA 0.312 4.663 4.350 0.001 0.000 0.299 254 T C 0.501 175.195 174.700 -0.010 0.000 1.093 254 T CA -0.625 61.483 62.100 0.012 0.000 1.002 254 T CB 1.454 70.317 68.868 -0.008 0.000 1.127 254 T HN 0.012 nan 8.240 nan 0.000 0.488 255 V N 0.802 120.705 119.914 -0.018 0.000 3.483 255 V HA 0.399 4.519 4.120 0.001 0.000 0.301 255 V C 0.852 176.935 176.094 -0.018 0.000 1.389 255 V CA -0.205 62.082 62.300 -0.021 0.000 1.101 255 V CB -0.496 31.312 31.823 -0.025 0.000 0.971 255 V HN 0.798 nan 8.190 nan 0.000 0.434 256 T N 4.364 118.906 114.554 -0.020 0.000 2.870 256 T HA 0.306 4.657 4.350 0.001 0.000 0.300 256 T C -2.316 172.388 174.700 0.006 0.000 0.989 256 T CA -0.152 61.940 62.100 -0.013 0.000 1.139 256 T CB 0.957 69.805 68.868 -0.033 0.000 0.920 256 T HN 0.357 nan 8.240 nan 0.000 0.537 257 P HA 0.205 nan 4.420 nan 0.000 0.266 257 P C -0.750 176.614 177.300 0.107 0.000 1.195 257 P CA -0.090 63.052 63.100 0.070 0.000 0.768 257 P CB 0.441 32.206 31.700 0.108 0.000 0.838 258 L N 1.774 123.053 121.223 0.094 0.000 2.346 258 L HA 0.829 5.170 4.340 0.001 0.000 0.274 258 L C 0.082 176.970 176.870 0.029 0.000 1.007 258 L CA -0.864 54.023 54.840 0.077 0.000 0.818 258 L CB 2.028 44.169 42.059 0.137 0.000 1.284 258 L HN 0.345 nan 8.230 nan 0.000 0.424 259 A N 2.243 124.957 122.820 -0.176 0.000 2.498 259 A HA 0.931 5.251 4.320 0.001 0.000 0.298 259 A C -1.364 175.993 177.584 -0.379 0.000 1.075 259 A CA -0.635 51.126 52.037 -0.460 0.000 0.714 259 A CB 2.394 20.543 19.000 -1.419 0.000 1.299 259 A HN 0.485 nan 8.150 nan 0.000 0.407 260 V N -0.095 119.570 119.914 -0.415 0.000 3.236 260 V HA 0.686 4.807 4.120 0.001 0.000 0.287 260 V C 0.438 176.153 176.094 -0.632 0.000 1.491 260 V CA 0.782 62.812 62.300 -0.450 0.000 1.037 260 V CB 1.963 33.535 31.823 -0.418 0.000 1.160 260 V HN 2.598 nan 8.190 nan 0.000 0.453 261 G N 2.709 110.931 108.800 -0.964 0.000 2.318 261 G HA2 -0.150 3.811 3.960 0.001 0.000 0.172 261 G HA3 -0.150 3.811 3.960 0.001 0.000 0.172 261 G C 0.577 175.094 174.900 -0.640 0.000 1.002 261 G CA 0.910 45.252 45.100 -1.263 0.000 0.697 261 G HN 1.364 nan 8.290 nan 0.000 0.483 262 E N 0.998 120.933 120.200 -0.441 0.000 2.160 262 E HA -0.110 4.240 4.350 0.001 0.000 0.195 262 E C 2.341 178.808 176.600 -0.221 0.000 0.991 262 E CA 1.464 57.664 56.400 -0.334 0.000 0.810 262 E CB -0.420 28.913 29.700 -0.610 0.000 0.742 262 E HN 0.955 nan 8.360 nan 0.000 0.466 263 I N -2.096 118.363 120.570 -0.185 0.000 3.812 263 I HA 0.230 4.401 4.170 0.001 0.000 0.320 263 I C -0.174 176.060 176.117 0.195 0.000 1.276 263 I CA -0.654 60.645 61.300 -0.002 0.000 1.164 263 I CB -0.110 37.897 38.000 0.012 0.000 1.009 263 I HN -0.225 nan 8.210 nan 0.000 0.431 264 F N 3.624 123.571 119.950 -0.005 0.000 2.410 264 F HA 0.222 4.749 4.527 0.001 0.000 0.334 264 F C 1.183 177.009 175.800 0.043 0.000 1.134 264 F CA -1.117 56.891 58.000 0.014 0.000 1.227 264 F CB 0.510 39.508 39.000 -0.003 0.000 1.194 264 F HN 0.261 nan 8.300 nan 0.000 0.571 265 N N -2.061 116.785 118.700 0.243 0.000 2.145 265 N HA 0.112 4.852 4.740 0.001 0.000 0.219 265 N C -0.395 175.233 175.510 0.196 0.000 1.266 265 N CA 0.076 53.237 53.050 0.185 0.000 0.902 265 N CB 0.624 39.189 38.487 0.130 0.000 1.078 265 N HN 0.482 nan 8.380 nan 0.000 0.513 266 T N -3.705 110.966 114.554 0.194 0.000 2.843 266 T HA 0.333 4.684 4.350 0.001 0.000 0.302 266 T C 0.375 175.150 174.700 0.125 0.000 1.232 266 T CA -0.942 61.305 62.100 0.244 0.000 1.009 266 T CB 1.011 70.039 68.868 0.268 0.000 1.254 266 T HN 0.007 nan 8.240 nan 0.000 0.504 267 I N -0.085 120.522 120.570 0.061 0.000 2.567 267 I HA 0.018 4.189 4.170 0.001 0.000 0.257 267 I C 1.308 177.214 176.117 -0.351 0.000 1.184 267 I CA 0.975 62.078 61.300 -0.327 0.000 1.451 267 I CB -0.013 37.601 38.000 -0.643 0.000 1.089 267 I HN 0.768 nan 8.210 nan 0.000 0.441 268 W N 0.680 122.007 121.300 0.046 0.000 2.525 268 W HA -0.128 4.533 4.660 0.001 0.000 0.259 268 W C 1.811 178.243 176.519 -0.146 0.000 1.253 268 W CA -0.000 57.330 57.345 -0.024 0.000 1.262 268 W CB -0.288 29.185 29.460 0.022 0.000 1.122 268 W HN 0.142 nan 8.180 nan 0.000 0.607 269 D N -0.331 120.003 120.400 -0.111 0.000 2.323 269 D HA 0.023 4.664 4.640 0.001 0.000 0.209 269 D C 1.779 177.647 176.300 -0.720 0.000 0.973 269 D CA 1.080 54.769 54.000 -0.520 0.000 0.874 269 D CB 0.046 40.290 40.800 -0.926 0.000 0.930 269 D HN 0.203 nan 8.370 nan 0.000 0.521 270 A N 0.468 123.066 122.820 -0.370 0.000 2.551 270 A HA 0.040 4.361 4.320 0.001 0.000 0.252 270 A C 1.816 179.327 177.584 -0.122 0.000 1.199 270 A CA -0.082 51.831 52.037 -0.206 0.000 0.972 270 A CB 0.151 19.151 19.000 -0.001 0.000 1.153 270 A HN 0.125 nan 8.150 nan 0.000 0.559 271 K N 0.429 120.768 120.400 -0.101 0.000 2.074 271 K HA -0.220 4.100 4.320 0.001 0.000 0.209 271 K C 0.640 177.196 176.600 -0.074 0.000 1.048 271 K CA 1.996 58.242 56.287 -0.067 0.000 0.926 271 K CB -0.348 32.156 32.500 0.006 0.000 0.713 271 K HN 0.190 nan 8.250 nan 0.000 0.444 272 D N 1.082 121.440 120.400 -0.070 0.000 2.162 272 D HA -0.012 4.629 4.640 0.001 0.000 0.203 272 D C 2.112 178.338 176.300 -0.124 0.000 0.967 272 D CA 0.769 54.718 54.000 -0.084 0.000 0.840 272 D CB -0.156 40.613 40.800 -0.053 0.000 0.972 272 D HN 0.170 nan 8.370 nan 0.000 0.482 273 L N 0.396 121.540 121.223 -0.132 0.000 2.079 273 L HA -0.129 4.211 4.340 0.001 0.000 0.210 273 L C 2.344 179.112 176.870 -0.170 0.000 1.081 273 L CA 0.797 55.541 54.840 -0.160 0.000 0.752 273 L CB -0.187 41.750 42.059 -0.203 0.000 0.896 273 L HN 0.030 nan 8.230 nan 0.000 0.433 274 I N -1.108 119.360 120.570 -0.169 0.000 2.206 274 I HA -0.229 3.942 4.170 0.001 0.000 0.239 274 I C 2.515 178.368 176.117 -0.441 0.000 1.078 274 I CA 1.005 62.185 61.300 -0.200 0.000 1.367 274 I CB -0.264 37.673 38.000 -0.104 0.000 1.078 274 I HN 0.239 nan 8.210 nan 0.000 0.413 275 Q N 0.666 120.198 119.800 -0.447 0.000 2.170 275 Q HA -0.152 4.189 4.340 0.001 0.000 0.203 275 Q C 1.218 176.816 176.000 -0.671 0.000 0.976 275 Q CA 1.073 56.423 55.803 -0.754 0.000 0.858 275 Q CB -0.164 28.405 28.738 -0.282 0.000 0.907 275 Q HN 0.461 nan 8.270 nan 0.000 0.433 276 N N 0.787 119.269 118.700 -0.362 0.000 2.383 276 N HA -0.008 4.733 4.740 0.001 0.000 0.192 276 N C -0.634 174.753 175.510 -0.205 0.000 1.141 276 N CA 0.229 53.143 53.050 -0.227 0.000 0.851 276 N CB 0.461 38.876 38.487 -0.120 0.000 0.976 276 N HN 0.220 nan 8.380 nan 0.000 0.465 277 Q N 0.040 119.663 119.800 -0.294 0.000 2.443 277 Q HA -0.172 4.169 4.340 0.001 0.000 0.337 277 Q C 0.222 176.171 176.000 -0.085 0.000 1.401 277 Q CA 0.257 55.954 55.803 -0.176 0.000 0.943 277 Q CB -1.666 27.009 28.738 -0.105 0.000 1.177 277 Q HN 0.436 nan 8.270 nan 0.000 0.394 278 L N -0.262 120.919 121.223 -0.071 0.000 2.616 278 L HA 0.323 4.663 4.340 0.001 0.000 0.229 278 L C 0.961 177.875 176.870 0.073 0.000 1.110 278 L CA 0.266 55.121 54.840 0.026 0.000 0.884 278 L CB 0.193 42.287 42.059 0.058 0.000 1.115 278 L HN 0.403 nan 8.230 nan 0.000 0.481 279 I N -5.737 114.818 120.570 -0.024 0.000 2.969 279 I HA 0.424 4.595 4.170 0.001 0.000 0.307 279 I C -0.482 175.579 176.117 -0.094 0.000 1.149 279 I CA -0.747 60.537 61.300 -0.027 0.000 1.008 279 I CB 2.289 40.227 38.000 -0.104 0.000 1.232 279 I HN -0.221 nan 8.210 nan 0.000 0.435 280 D N 1.375 121.702 120.400 -0.121 0.000 2.422 280 D HA 0.132 4.773 4.640 0.001 0.000 0.218 280 D C -0.753 175.200 176.300 -0.578 0.000 1.047 280 D CA 1.265 55.066 54.000 -0.331 0.000 0.885 280 D CB 0.598 41.199 40.800 -0.332 0.000 1.035 280 D HN 0.456 nan 8.370 nan 0.000 0.502 281 Y N 0.302 120.528 120.300 -0.124 0.000 2.406 281 Y HA 0.370 4.921 4.550 0.001 0.000 0.340 281 Y C -0.514 175.264 175.900 -0.203 0.000 0.975 281 Y CA -1.142 56.879 58.100 -0.132 0.000 1.056 281 Y CB 2.039 40.435 38.460 -0.106 0.000 1.210 281 Y HN -0.264 nan 8.280 nan 0.000 0.448 282 I N 4.125 124.702 120.570 0.012 0.000 2.321 282 I HA 0.409 4.580 4.170 0.001 0.000 0.291 282 I C 0.511 176.612 176.117 -0.028 0.000 0.998 282 I CA -0.446 60.830 61.300 -0.039 0.000 1.227 282 I CB 0.797 38.800 38.000 0.005 0.000 1.368 282 I HN 0.612 nan 8.210 nan 0.000 0.466 283 R N 5.805 126.225 120.500 -0.132 0.000 2.317 283 R HA 0.351 4.692 4.340 0.001 0.000 0.208 283 R C 0.467 176.752 176.300 -0.025 0.000 0.914 283 R CA 0.053 56.098 56.100 -0.092 0.000 1.060 283 R CB -0.355 29.813 30.300 -0.221 0.000 1.015 283 R HN 0.703 nan 8.270 nan 0.000 0.498 284 A N 1.898 124.709 122.820 -0.015 0.000 2.555 284 A HA 0.155 4.475 4.320 0.001 0.000 0.233 284 A C 0.755 178.359 177.584 0.035 0.000 1.060 284 A CA 0.375 52.434 52.037 0.036 0.000 0.759 284 A CB 0.169 19.220 19.000 0.084 0.000 0.995 284 A HN 0.341 nan 8.150 nan 0.000 0.506 285 T N -1.533 113.050 114.554 0.049 0.000 2.926 285 T HA 0.480 4.831 4.350 0.001 0.000 0.289 285 T C 0.919 175.605 174.700 -0.024 0.000 1.054 285 T CA -0.125 61.985 62.100 0.016 0.000 1.015 285 T CB 0.987 69.910 68.868 0.092 0.000 1.167 285 T HN 0.436 nan 8.240 nan 0.000 0.526 286 V N 0.908 120.778 119.914 -0.075 0.000 2.407 286 V HA -0.099 4.022 4.120 0.001 0.000 0.248 286 V C 2.590 178.711 176.094 0.044 0.000 1.055 286 V CA 1.745 64.012 62.300 -0.055 0.000 1.049 286 V CB -0.614 31.168 31.823 -0.068 0.000 0.662 286 V HN 0.756 nan 8.190 nan 0.000 0.455 287 V N 0.491 120.438 119.914 0.054 0.000 2.649 287 V HA 0.038 4.158 4.120 0.001 0.000 0.248 287 V C 2.302 178.455 176.094 0.099 0.000 1.054 287 V CA 1.980 64.329 62.300 0.081 0.000 1.073 287 V CB -0.018 31.851 31.823 0.076 0.000 0.699 287 V HN 0.537 nan 8.190 nan 0.000 0.463 288 G N -0.658 108.206 108.800 0.106 0.000 2.430 288 G HA2 0.102 4.062 3.960 0.001 0.000 0.216 288 G HA3 0.102 4.062 3.960 0.001 0.000 0.216 288 G C 1.015 175.994 174.900 0.131 0.000 1.146 288 G CA 0.673 45.842 45.100 0.116 0.000 0.793 288 G HN 0.760 nan 8.290 nan 0.000 0.537 289 A N -0.208 122.699 122.820 0.145 0.000 3.041 289 A HA 0.573 4.894 4.320 0.001 0.000 0.307 289 A C 1.317 179.070 177.584 0.282 0.000 1.116 289 A CA 0.605 52.767 52.037 0.209 0.000 1.001 289 A CB -0.629 18.501 19.000 0.216 0.000 1.112 289 A HN 1.495 nan 8.150 nan 0.000 0.556 290 G N -0.729 108.216 108.800 0.242 0.000 2.182 290 G HA2 0.222 4.182 3.960 0.001 0.000 0.248 290 G HA3 0.222 4.182 3.960 0.001 0.000 0.248 290 G C 1.392 176.572 174.900 0.466 0.000 1.042 290 G CA 0.515 45.836 45.100 0.368 0.000 0.775 290 G HN 2.571 nan 8.290 nan 0.000 0.501 291 G N -1.660 107.309 108.800 0.282 0.000 2.741 291 G HA2 -0.011 3.950 3.960 0.001 0.000 0.222 291 G HA3 -0.011 3.950 3.960 0.001 0.000 0.222 291 G C 0.683 175.666 174.900 0.139 0.000 1.364 291 G CA -0.157 45.091 45.100 0.247 0.000 0.866 291 G HN 0.997 nan 8.290 nan 0.000 0.555 292 L N 0.330 121.612 121.223 0.099 0.000 2.083 292 L HA -0.059 4.281 4.340 0.001 0.000 0.209 292 L C 3.273 180.120 176.870 -0.039 0.000 1.083 292 L CA 2.950 57.739 54.840 -0.086 0.000 0.752 292 L CB -2.168 39.636 42.059 -0.425 0.000 0.899 292 L HN 0.817 nan 8.230 nan 0.000 0.433 293 T N -1.648 112.985 114.554 0.130 0.000 2.665 293 T HA -0.257 4.094 4.350 0.001 0.000 0.268 293 T C 1.927 176.507 174.700 -0.200 0.000 1.035 293 T CA 1.979 64.081 62.100 0.003 0.000 1.151 293 T CB -0.243 68.557 68.868 -0.113 0.000 0.862 293 T HN 0.371 nan 8.240 nan 0.000 0.438 294 H N -0.098 118.816 119.070 -0.259 0.000 2.431 294 H HA 0.238 4.794 4.556 0.001 0.000 0.295 294 H C 1.896 177.153 175.328 -0.118 0.000 1.038 294 H CA 0.560 56.459 56.048 -0.248 0.000 1.360 294 H CB -0.384 29.373 29.762 -0.008 0.000 1.433 294 H HN 0.120 nan 8.280 nan 0.000 0.536 295 L N 0.829 122.010 121.223 -0.070 0.000 2.131 295 L HA -0.101 4.240 4.340 0.001 0.000 0.210 295 L C 2.491 179.345 176.870 -0.027 0.000 1.092 295 L CA 1.595 56.343 54.840 -0.154 0.000 0.759 295 L CB -0.585 41.254 42.059 -0.367 0.000 0.903 295 L HN 0.198 nan 8.230 nan 0.000 0.435 296 R N -0.757 119.791 120.500 0.080 0.000 2.091 296 R HA -0.182 4.159 4.340 0.001 0.000 0.238 296 R C 2.394 178.748 176.300 0.090 0.000 1.136 296 R CA 1.649 57.911 56.100 0.269 0.000 0.959 296 R CB -0.131 30.254 30.300 0.142 0.000 0.856 296 R HN 0.312 nan 8.270 nan 0.000 0.437 297 R N -0.072 120.358 120.500 -0.117 0.000 2.092 297 R HA -0.021 4.320 4.340 0.001 0.000 0.231 297 R C 2.286 178.463 176.300 -0.204 0.000 1.119 297 R CA 1.509 57.490 56.100 -0.199 0.000 0.970 297 R CB -0.204 29.878 30.300 -0.364 0.000 0.864 297 R HN 0.290 nan 8.270 nan 0.000 0.440 298 I N 0.277 120.699 120.570 -0.245 0.000 2.202 298 I HA -0.240 3.931 4.170 0.001 0.000 0.242 298 I C 2.506 178.602 176.117 -0.034 0.000 1.091 298 I CA 1.212 62.409 61.300 -0.171 0.000 1.368 298 I CB -0.379 37.530 38.000 -0.152 0.000 1.058 298 I HN 0.200 nan 8.210 nan 0.000 0.410 299 A N 0.382 123.243 122.820 0.067 0.000 1.933 299 A HA -0.228 4.093 4.320 0.001 0.000 0.218 299 A C 1.957 179.564 177.584 0.038 0.000 1.175 299 A CA 1.941 54.050 52.037 0.120 0.000 0.628 299 A CB -0.527 18.655 19.000 0.303 0.000 0.814 299 A HN 0.339 nan 8.150 nan 0.000 0.444 300 D N -0.501 119.920 120.400 0.036 0.000 2.117 300 D HA -0.111 4.530 4.640 0.001 0.000 0.198 300 D C 1.859 178.150 176.300 -0.014 0.000 0.982 300 D CA 1.194 55.198 54.000 0.007 0.000 0.828 300 D CB -0.337 40.477 40.800 0.024 0.000 0.967 300 D HN 0.354 nan 8.370 nan 0.000 0.464 301 L N 1.074 122.284 121.223 -0.022 0.000 2.046 301 L HA -0.071 4.269 4.340 0.001 0.000 0.208 301 L C 2.143 179.046 176.870 0.054 0.000 1.077 301 L CA 1.774 56.615 54.840 0.003 0.000 0.747 301 L CB -0.787 41.252 42.059 -0.034 0.000 0.896 301 L HN -0.041 nan 8.230 nan 0.000 0.432 302 A N -0.687 122.149 122.820 0.026 0.000 1.908 302 A HA -0.258 4.062 4.320 0.001 0.000 0.218 302 A C 2.506 180.104 177.584 0.023 0.000 1.181 302 A CA 2.293 54.351 52.037 0.035 0.000 0.627 302 A CB -1.286 17.715 19.000 0.003 0.000 0.818 302 A HN 0.693 nan 8.150 nan 0.000 0.445 303 S N 0.230 115.917 115.700 -0.021 0.000 2.400 303 S HA -0.152 4.319 4.470 0.001 0.000 0.232 303 S C 1.825 176.372 174.600 -0.088 0.000 1.025 303 S CA 1.541 59.705 58.200 -0.062 0.000 0.993 303 S CB -0.859 62.293 63.200 -0.080 0.000 0.808 303 S HN 0.477 nan 8.310 nan 0.000 0.478 304 L N -1.099 120.061 121.223 -0.106 0.000 2.187 304 L HA -0.053 4.288 4.340 0.001 0.000 0.213 304 L C 1.443 178.028 176.870 -0.474 0.000 1.100 304 L CA 1.317 55.988 54.840 -0.281 0.000 0.765 304 L CB -0.485 41.374 42.059 -0.334 0.000 0.904 304 L HN 0.382 nan 8.230 nan 0.000 0.437 305 Y N -0.994 119.266 120.300 -0.067 0.000 2.636 305 Y HA 0.168 4.719 4.550 0.001 0.000 0.260 305 Y C 0.732 176.576 175.900 -0.092 0.000 1.177 305 Y CA -0.588 57.469 58.100 -0.072 0.000 1.209 305 Y CB 0.096 38.515 38.460 -0.068 0.000 1.166 305 Y HN 0.113 nan 8.280 nan 0.000 0.531 306 Q N -0.955 118.830 119.800 -0.025 0.000 2.481 306 Q HA -0.176 4.165 4.340 0.001 0.000 0.258 306 Q C -0.413 175.522 176.000 -0.108 0.000 0.961 306 Q CA 0.483 56.243 55.803 -0.072 0.000 1.121 306 Q CB -1.869 26.824 28.738 -0.075 0.000 1.503 306 Q HN 0.179 nan 8.270 nan 0.000 0.544 307 V N 0.930 120.797 119.914 -0.078 0.000 2.583 307 V HA 0.250 4.370 4.120 0.001 0.000 0.287 307 V C 0.794 176.795 176.094 -0.154 0.000 1.051 307 V CA 0.215 62.428 62.300 -0.145 0.000 1.010 307 V CB 1.392 33.168 31.823 -0.079 0.000 0.988 307 V HN 0.176 nan 8.190 nan 0.000 0.478 308 R N 1.637 121.989 120.500 -0.247 0.000 2.758 308 R HA 0.578 4.919 4.340 0.001 0.000 0.265 308 R C -0.023 176.299 176.300 0.038 0.000 1.016 308 R CA -0.618 55.407 56.100 -0.127 0.000 1.040 308 R CB 1.578 31.778 30.300 -0.167 0.000 1.152 308 R HN 0.835 nan 8.270 nan 0.000 0.503 309 T N -1.836 112.767 114.554 0.081 0.000 2.897 309 T HA 0.452 4.802 4.350 0.001 0.000 0.294 309 T C 0.598 175.415 174.700 0.195 0.000 1.004 309 T CA -0.572 61.627 62.100 0.165 0.000 1.106 309 T CB 1.387 70.416 68.868 0.268 0.000 0.949 309 T HN 0.703 nan 8.240 nan 0.000 0.520 310 G N 1.661 110.609 108.800 0.247 0.000 4.729 310 G HA2 0.401 4.362 3.960 0.001 0.000 0.258 310 G HA3 0.401 4.362 3.960 0.001 0.000 0.258 310 G C 0.123 175.204 174.900 0.302 0.000 1.188 310 G CA -0.722 44.583 45.100 0.342 0.000 0.866 310 G HN 1.027 nan 8.290 nan 0.000 0.562 311 C N 1.514 120.960 119.300 0.244 0.000 2.378 311 C HA 0.045 4.506 4.460 0.001 0.000 0.395 311 C C 1.264 176.394 174.990 0.233 0.000 1.476 311 C CA -0.005 59.136 59.018 0.204 0.000 1.541 311 C CB -1.093 26.751 27.740 0.173 0.000 2.524 311 C HN 0.755 nan 8.230 nan 0.000 0.595 312 H N 1.223 120.356 119.070 0.106 0.000 2.871 312 H HA 0.389 4.946 4.556 0.001 0.000 0.355 312 H C 0.776 176.151 175.328 0.078 0.000 1.092 312 H CA 0.896 57.011 56.048 0.111 0.000 1.420 312 H CB 0.480 30.283 29.762 0.068 0.000 1.400 312 H HN 0.766 nan 8.280 nan 0.000 0.604 313 G N 3.060 111.647 108.800 -0.354 0.000 5.252 313 G HA2 0.496 4.457 3.960 0.001 0.000 0.214 313 G HA3 0.496 4.457 3.960 0.001 0.000 0.214 313 G C -0.209 174.481 174.900 -0.349 0.000 0.817 313 G CA 0.156 45.072 45.100 -0.307 0.000 0.715 313 G HN 0.859 nan 8.290 nan 0.000 0.480 314 A N 0.102 122.572 122.820 -0.583 0.000 2.327 314 A HA 0.582 4.903 4.320 0.001 0.000 0.255 314 A C 1.997 179.473 177.584 -0.179 0.000 1.099 314 A CA 0.760 52.618 52.037 -0.299 0.000 0.801 314 A CB 0.179 19.119 19.000 -0.100 0.000 1.062 314 A HN 0.851 nan 8.150 nan 0.000 0.496 315 T N -1.299 113.184 114.554 -0.119 0.000 2.929 315 T HA -0.153 4.198 4.350 0.001 0.000 0.271 315 T C 0.838 175.724 174.700 0.309 0.000 1.085 315 T CA 1.566 63.678 62.100 0.019 0.000 1.125 315 T CB -0.526 68.359 68.868 0.029 0.000 0.874 315 T HN 0.751 nan 8.240 nan 0.000 0.494 316 D N 0.515 121.023 120.400 0.180 0.000 2.378 316 D HA 0.007 4.647 4.640 0.001 0.000 0.227 316 D C 0.002 176.492 176.300 0.316 0.000 1.012 316 D CA -0.038 54.084 54.000 0.203 0.000 0.905 316 D CB -0.159 40.711 40.800 0.116 0.000 0.895 316 D HN 0.333 nan 8.370 nan 0.000 0.532 317 L N 1.907 123.302 121.223 0.285 0.000 2.265 317 L HA 0.171 4.512 4.340 0.001 0.000 0.289 317 L C 0.704 177.685 176.870 0.184 0.000 1.033 317 L CA -0.762 54.188 54.840 0.183 0.000 0.814 317 L CB 1.442 43.529 42.059 0.046 0.000 1.203 317 L HN -0.020 nan 8.230 nan 0.000 0.423 318 S N 4.239 119.893 115.700 -0.076 0.000 2.596 318 S HA 0.271 4.742 4.470 0.001 0.000 0.260 318 S C -1.702 172.512 174.600 -0.643 0.000 1.336 318 S CA -0.693 57.012 58.200 -0.825 0.000 0.993 318 S CB 0.478 62.926 63.200 -1.253 0.000 0.923 318 S HN 0.512 nan 8.310 nan 0.000 0.567 319 P HA -0.041 nan 4.420 nan 0.000 0.221 319 P C 1.409 178.558 177.300 -0.252 0.000 1.145 319 P CA 0.553 63.405 63.100 -0.414 0.000 0.795 319 P CB -0.109 31.338 31.700 -0.422 0.000 0.775 320 V N -0.834 118.813 119.914 -0.444 0.000 2.358 320 V HA -0.232 3.889 4.120 0.001 0.000 0.246 320 V C 2.297 178.233 176.094 -0.263 0.000 1.047 320 V CA 2.425 64.534 62.300 -0.318 0.000 1.035 320 V CB -1.691 29.964 31.823 -0.281 0.000 0.658 320 V HN 0.181 nan 8.190 nan 0.000 0.452 321 T N -0.246 114.182 114.554 -0.211 0.000 2.777 321 T HA -0.221 4.129 4.350 0.001 0.000 0.266 321 T C 1.899 176.532 174.700 -0.113 0.000 1.040 321 T CA 2.043 64.072 62.100 -0.118 0.000 1.141 321 T CB -0.306 68.522 68.868 -0.067 0.000 0.868 321 T HN 0.327 nan 8.240 nan 0.000 0.444 322 M N 1.585 121.100 119.600 -0.141 0.000 2.159 322 M HA 0.058 4.538 4.480 0.001 0.000 0.263 322 M C 2.204 178.335 176.300 -0.281 0.000 1.063 322 M CA 1.563 56.715 55.300 -0.247 0.000 1.110 322 M CB -1.059 31.320 32.600 -0.369 0.000 1.374 322 M HN 0.227 nan 8.290 nan 0.000 0.411 323 G N -0.899 107.845 108.800 -0.092 0.000 2.421 323 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 323 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 323 G C 1.561 176.553 174.900 0.152 0.000 1.171 323 G CA 1.108 46.272 45.100 0.106 0.000 0.775 323 G HN 0.574 nan 8.290 nan 0.000 0.543 324 C N 0.918 120.260 119.300 0.070 0.000 2.425 324 C HA 0.195 4.656 4.460 0.001 0.000 0.277 324 C C 3.540 178.623 174.990 0.156 0.000 1.280 324 C CA 0.771 59.880 59.018 0.153 0.000 1.744 324 C CB -0.928 26.844 27.740 0.054 0.000 1.989 324 C HN 0.567 nan 8.230 nan 0.000 0.491 325 A N 0.262 123.112 122.820 0.050 0.000 1.933 325 A HA -0.076 4.245 4.320 0.001 0.000 0.218 325 A C 2.100 179.749 177.584 0.108 0.000 1.175 325 A CA 1.368 53.451 52.037 0.077 0.000 0.628 325 A CB -0.534 18.461 19.000 -0.009 0.000 0.814 325 A HN 0.625 nan 8.150 nan 0.000 0.444 326 L N -1.614 119.579 121.223 -0.050 0.000 2.156 326 L HA -0.121 4.220 4.340 0.001 0.000 0.208 326 L C 2.593 179.398 176.870 -0.109 0.000 1.095 326 L CA 0.929 55.666 54.840 -0.172 0.000 0.770 326 L CB -0.678 41.174 42.059 -0.345 0.000 0.914 326 L HN 0.459 nan 8.230 nan 0.000 0.439 327 H N -0.979 118.150 119.070 0.099 0.000 2.357 327 H HA -0.181 4.376 4.556 0.001 0.000 0.301 327 H C 2.088 177.546 175.328 0.217 0.000 1.082 327 H CA 1.806 57.965 56.048 0.186 0.000 1.342 327 H CB -0.182 29.716 29.762 0.227 0.000 1.389 327 H HN 0.267 nan 8.280 nan 0.000 0.511 328 F N 2.309 122.381 119.950 0.204 0.000 2.075 328 F HA -0.192 4.336 4.527 0.001 0.000 0.297 328 F C 1.957 177.864 175.800 0.180 0.000 1.113 328 F CA 1.483 59.623 58.000 0.234 0.000 1.218 328 F CB -0.159 38.938 39.000 0.161 0.000 0.984 328 F HN -0.030 nan 8.300 nan 0.000 0.472 329 D N -0.414 120.058 120.400 0.120 0.000 2.182 329 D HA -0.153 4.488 4.640 0.001 0.000 0.201 329 D C 2.251 178.290 176.300 -0.435 0.000 0.986 329 D CA 1.871 55.777 54.000 -0.157 0.000 0.847 329 D CB -0.643 40.035 40.800 -0.204 0.000 0.942 329 D HN 0.321 nan 8.370 nan 0.000 0.467 330 T N -0.427 113.945 114.554 -0.304 0.000 2.915 330 T HA -0.121 4.229 4.350 0.001 0.000 0.269 330 T C 1.511 176.085 174.700 -0.210 0.000 1.071 330 T CA 0.897 62.786 62.100 -0.351 0.000 1.132 330 T CB -0.020 68.604 68.868 -0.405 0.000 0.878 330 T HN 0.376 nan 8.240 nan 0.000 0.479 331 W N 1.409 122.570 121.300 -0.232 0.000 2.644 331 W HA 0.395 5.056 4.660 0.001 0.000 0.279 331 W C 0.425 176.805 176.519 -0.233 0.000 1.164 331 W CA -0.478 56.766 57.345 -0.169 0.000 1.457 331 W CB -0.439 28.967 29.460 -0.090 0.000 1.087 331 W HN -0.163 nan 8.180 nan 0.000 0.573 332 V N 5.902 125.090 119.914 -1.210 0.000 2.583 332 V HA -0.111 4.010 4.120 0.001 0.000 0.302 332 V C -0.580 174.950 176.094 -0.940 0.000 1.033 332 V CA -0.080 61.219 62.300 -1.668 0.000 1.194 332 V CB 0.997 32.046 31.823 -1.290 0.000 0.879 332 V HN 0.127 nan 8.190 nan 0.000 0.482 333 P HA -0.133 nan 4.420 nan 0.000 0.216 333 P C 0.610 177.756 177.300 -0.257 0.000 1.153 333 P CA 1.244 64.077 63.100 -0.444 0.000 0.848 333 P CB -0.112 31.374 31.700 -0.358 0.000 0.787 334 N N -0.008 118.546 118.700 -0.244 0.000 2.597 334 N HA -0.017 4.724 4.740 0.001 0.000 0.269 334 N C -0.280 175.197 175.510 -0.056 0.000 1.204 334 N CA -0.690 52.283 53.050 -0.129 0.000 0.947 334 N CB -1.300 37.114 38.487 -0.122 0.000 1.258 334 N HN 0.067 nan 8.380 nan 0.000 0.508 335 F N 0.824 120.671 119.950 -0.172 0.000 2.518 335 F HA 0.460 4.988 4.527 0.001 0.000 0.359 335 F C 1.197 177.021 175.800 0.041 0.000 1.118 335 F CA 0.097 58.047 58.000 -0.084 0.000 1.287 335 F CB 1.004 39.915 39.000 -0.147 0.000 1.132 335 F HN 0.133 nan 8.300 nan 0.000 0.587 336 G N 5.429 113.742 108.800 -0.812 0.000 2.865 336 G HA2 0.287 4.248 3.960 0.001 0.000 0.204 336 G HA3 0.287 4.248 3.960 0.001 0.000 0.204 336 G C -0.418 174.040 174.900 -0.736 0.000 1.140 336 G CA 0.377 45.262 45.100 -0.358 0.000 0.842 336 G HN 0.688 nan 8.290 nan 0.000 0.631 337 I N -1.125 118.886 120.570 -0.931 0.000 2.961 337 I HA 0.437 4.607 4.170 0.001 0.000 0.303 337 I C -2.258 173.790 176.117 -0.114 0.000 1.505 337 I CA -0.918 60.078 61.300 -0.506 0.000 0.964 337 I CB 2.413 40.233 38.000 -0.301 0.000 1.348 337 I HN 0.147 nan 8.210 nan 0.000 0.508 338 Q N 4.065 123.945 119.800 0.134 0.000 2.310 338 Q HA 0.351 4.691 4.340 0.001 0.000 0.270 338 Q C -1.211 174.744 176.000 -0.075 0.000 1.025 338 Q CA -0.429 55.457 55.803 0.140 0.000 0.772 338 Q CB 1.659 30.501 28.738 0.174 0.000 1.253 338 Q HN 0.517 nan 8.270 nan 0.000 0.450 339 E N 3.235 123.335 120.200 -0.167 0.000 2.360 339 E HA 0.101 4.452 4.350 0.001 0.000 0.269 339 E C -1.453 175.000 176.600 -0.245 0.000 1.022 339 E CA -0.217 55.788 56.400 -0.659 0.000 0.887 339 E CB 0.527 30.004 29.700 -0.373 0.000 0.990 339 E HN 0.622 nan 8.360 nan 0.000 0.426 340 Y N 5.546 125.618 120.300 -0.380 0.000 2.373 340 Y HA 0.312 4.863 4.550 0.001 0.000 0.327 340 Y C -1.431 174.436 175.900 -0.056 0.000 1.036 340 Y CA -1.073 56.918 58.100 -0.181 0.000 1.265 340 Y CB 0.830 39.209 38.460 -0.135 0.000 1.108 340 Y HN 0.584 nan 8.280 nan 0.000 0.471 341 M N 6.504 125.924 119.600 -0.301 0.000 2.205 341 M HA 0.528 5.009 4.480 0.001 0.000 0.344 341 M C -0.519 175.388 176.300 -0.654 0.000 1.085 341 M CA -0.613 54.374 55.300 -0.522 0.000 1.001 341 M CB 0.864 33.149 32.600 -0.525 0.000 1.626 341 M HN 0.626 nan 8.290 nan 0.000 0.442 342 R N 3.285 123.396 120.500 -0.649 0.000 2.438 342 R HA 0.232 4.572 4.340 0.001 0.000 0.287 342 R C -0.379 175.785 176.300 -0.226 0.000 1.077 342 R CA -0.419 55.407 56.100 -0.456 0.000 1.034 342 R CB 0.391 30.496 30.300 -0.324 0.000 0.993 342 R HN 0.614 nan 8.270 nan 0.000 0.459 343 H N 0.700 119.799 119.070 0.048 0.000 2.546 343 H HA 0.064 4.621 4.556 0.001 0.000 0.365 343 H C 0.658 176.042 175.328 0.094 0.000 1.220 343 H CA 0.007 56.114 56.048 0.099 0.000 1.386 343 H CB 1.094 30.936 29.762 0.133 0.000 1.510 343 H HN 0.604 nan 8.280 nan 0.000 0.591 344 T N -1.518 113.186 114.554 0.249 0.000 2.813 344 T HA 0.048 4.399 4.350 0.001 0.000 0.297 344 T C 1.207 175.995 174.700 0.147 0.000 1.036 344 T CA -0.647 61.542 62.100 0.148 0.000 1.044 344 T CB 0.859 69.789 68.868 0.103 0.000 0.993 344 T HN 0.563 nan 8.240 nan 0.000 0.535 345 E N 0.555 120.819 120.200 0.107 0.000 2.110 345 E HA -0.164 4.187 4.350 0.001 0.000 0.193 345 E C 2.057 178.705 176.600 0.079 0.000 0.988 345 E CA 1.319 57.780 56.400 0.102 0.000 0.804 345 E CB -0.091 29.659 29.700 0.083 0.000 0.745 345 E HN 0.713 nan 8.360 nan 0.000 0.458 346 E N 0.202 120.421 120.200 0.031 0.000 2.077 346 E HA -0.130 4.220 4.350 0.001 0.000 0.193 346 E C 2.116 178.674 176.600 -0.071 0.000 0.989 346 E CA 1.380 57.739 56.400 -0.069 0.000 0.800 346 E CB -0.423 29.122 29.700 -0.259 0.000 0.746 346 E HN 0.104 nan 8.360 nan 0.000 0.452 347 T N 1.049 115.621 114.554 0.030 0.000 2.746 347 T HA -0.127 4.224 4.350 0.001 0.000 0.267 347 T C 1.135 175.927 174.700 0.152 0.000 1.039 347 T CA 1.441 63.616 62.100 0.125 0.000 1.142 347 T CB -0.336 68.656 68.868 0.206 0.000 0.866 347 T HN 0.105 nan 8.240 nan 0.000 0.444 348 D N 1.166 121.670 120.400 0.173 0.000 2.178 348 D HA -0.003 4.638 4.640 0.001 0.000 0.201 348 D C 2.240 178.644 176.300 0.174 0.000 0.980 348 D CA 1.058 55.215 54.000 0.262 0.000 0.842 348 D CB -0.301 40.677 40.800 0.297 0.000 0.948 348 D HN 0.413 nan 8.370 nan 0.000 0.472 349 A N 0.339 123.216 122.820 0.094 0.000 1.929 349 A HA -0.075 4.246 4.320 0.001 0.000 0.216 349 A C 2.449 180.038 177.584 0.009 0.000 1.176 349 A CA 0.774 52.842 52.037 0.051 0.000 0.628 349 A CB -0.468 18.568 19.000 0.059 0.000 0.816 349 A HN 0.141 nan 8.150 nan 0.000 0.444 350 V N -1.634 118.248 119.914 -0.054 0.000 2.667 350 V HA -0.074 4.047 4.120 0.001 0.000 0.252 350 V C 0.425 176.247 176.094 -0.453 0.000 1.065 350 V CA 1.041 63.182 62.300 -0.264 0.000 1.083 350 V CB -0.692 30.887 31.823 -0.406 0.000 0.692 350 V HN 0.490 nan 8.190 nan 0.000 0.468 351 F N 0.301 120.264 119.950 0.022 0.000 2.389 351 F HA 0.449 4.977 4.527 0.001 0.000 0.327 351 F C -2.452 173.437 175.800 0.148 0.000 1.204 351 F CA -3.101 54.926 58.000 0.045 0.000 1.209 351 F CB 0.149 39.108 39.000 -0.068 0.000 1.460 351 F HN 0.027 nan 8.300 nan 0.000 0.537 352 P HA 0.003 nan 4.420 nan 0.000 0.262 352 P C -0.573 176.807 177.300 0.133 0.000 1.182 352 P CA 0.735 63.877 63.100 0.070 0.000 0.761 352 P CB 0.341 32.067 31.700 0.044 0.000 0.795 353 H N 0.885 119.945 119.070 -0.017 0.000 2.985 353 H HA 0.333 4.890 4.556 0.001 0.000 0.360 353 H C -0.401 174.886 175.328 -0.069 0.000 1.221 353 H CA -0.916 55.097 56.048 -0.058 0.000 1.121 353 H CB 1.267 30.842 29.762 -0.311 0.000 1.854 353 H HN 0.283 nan 8.280 nan 0.000 0.551 354 D N 0.066 120.559 120.400 0.155 0.000 2.363 354 D HA 0.005 4.645 4.640 0.001 0.000 0.214 354 D C 0.203 176.745 176.300 0.403 0.000 1.093 354 D CA -0.326 53.794 54.000 0.201 0.000 0.837 354 D CB -0.435 40.515 40.800 0.250 0.000 0.948 354 D HN 0.445 nan 8.370 nan 0.000 0.507 355 Y N 0.025 120.590 120.300 0.442 0.000 2.316 355 Y HA 0.591 5.142 4.550 0.001 0.000 0.324 355 Y C -0.263 175.952 175.900 0.524 0.000 1.267 355 Y CA -1.928 56.387 58.100 0.357 0.000 1.311 355 Y CB 0.388 38.898 38.460 0.083 0.000 1.267 355 Y HN 0.056 nan 8.280 nan 0.000 0.516 356 W N 2.354 123.905 121.300 0.417 0.000 3.075 356 W HA 0.677 5.338 4.660 0.001 0.000 0.334 356 W C -2.631 174.114 176.519 0.377 0.000 1.243 356 W CA -2.018 55.535 57.345 0.346 0.000 1.170 356 W CB 0.907 30.484 29.460 0.196 0.000 1.452 356 W HN 0.630 nan 8.180 nan 0.000 0.572 357 F N 2.536 122.689 119.950 0.338 0.000 2.469 357 F HA 0.635 5.163 4.527 0.001 0.000 0.332 357 F C -0.641 175.348 175.800 0.316 0.000 1.103 357 F CA -0.798 57.306 58.000 0.173 0.000 0.979 357 F CB 1.669 40.780 39.000 0.185 0.000 1.137 357 F HN 0.577 nan 8.300 nan 0.000 0.463 358 E N 5.616 125.478 120.200 -0.563 0.000 2.307 358 E HA 0.187 4.537 4.350 0.001 0.000 0.280 358 E C -1.054 175.236 176.600 -0.517 0.000 0.900 358 E CA -0.767 55.441 56.400 -0.319 0.000 0.790 358 E CB 1.276 31.056 29.700 0.133 0.000 1.261 358 E HN 0.736 nan 8.360 nan 0.000 0.405 359 K N 3.298 123.417 120.400 -0.469 0.000 3.451 359 K HA -0.276 4.044 4.320 0.001 0.000 0.273 359 K C 0.508 176.886 176.600 -0.371 0.000 0.944 359 K CA 1.176 57.294 56.287 -0.281 0.000 0.734 359 K CB -1.736 30.704 32.500 -0.100 0.000 1.437 359 K HN 1.041 nan 8.250 nan 0.000 0.454 360 G N -0.151 108.286 108.800 -0.604 0.000 2.168 360 G HA2 -0.311 3.650 3.960 0.001 0.000 0.263 360 G HA3 -0.311 3.650 3.960 0.001 0.000 0.263 360 G C -0.270 174.429 174.900 -0.335 0.000 0.977 360 G CA 0.884 45.766 45.100 -0.364 0.000 0.659 360 G HN 0.577 nan 8.290 nan 0.000 0.533 361 E N -0.869 118.969 120.200 -0.604 0.000 2.317 361 E HA 0.685 5.035 4.350 0.001 0.000 0.270 361 E C -0.323 175.873 176.600 -0.673 0.000 0.885 361 E CA -0.930 55.127 56.400 -0.570 0.000 0.760 361 E CB 2.072 31.351 29.700 -0.702 0.000 1.227 361 E HN 0.160 nan 8.360 nan 0.000 0.434 362 L N 2.095 122.918 121.223 -0.666 0.000 2.344 362 L HA 0.566 4.907 4.340 0.001 0.000 0.272 362 L C -1.016 175.220 176.870 -1.057 0.000 1.035 362 L CA -0.624 53.843 54.840 -0.622 0.000 0.807 362 L CB 0.691 42.428 42.059 -0.537 0.000 1.237 362 L HN 0.467 nan 8.230 nan 0.000 0.442 363 F N 1.191 120.595 119.950 -0.910 0.000 2.569 363 F HA 0.438 4.966 4.527 0.001 0.000 0.312 363 F C -0.101 175.111 175.800 -0.980 0.000 1.109 363 F CA -0.701 56.591 58.000 -1.180 0.000 0.919 363 F CB 1.987 39.712 39.000 -2.124 0.000 1.211 363 F HN -0.001 nan 8.300 nan 0.000 0.446 364 V N 2.757 122.408 119.914 -0.437 0.000 2.617 364 V HA 0.790 4.910 4.120 0.001 0.000 0.298 364 V C 0.349 176.501 176.094 0.097 0.000 1.048 364 V CA -0.123 62.061 62.300 -0.194 0.000 0.964 364 V CB 1.482 33.059 31.823 -0.410 0.000 1.004 364 V HN 0.860 nan 8.190 nan 0.000 0.466 365 G N 3.326 112.334 108.800 0.346 0.000 2.563 365 G HA2 0.341 4.302 3.960 0.001 0.000 0.283 365 G HA3 0.341 4.302 3.960 0.001 0.000 0.283 365 G C 0.136 175.286 174.900 0.417 0.000 1.309 365 G CA -0.223 45.166 45.100 0.482 0.000 1.022 365 G HN 0.699 nan 8.290 nan 0.000 0.501 366 E N -0.232 120.173 120.200 0.341 0.000 2.465 366 E HA 0.088 4.438 4.350 0.001 0.000 0.195 366 E C 0.552 177.276 176.600 0.207 0.000 1.028 366 E CA 0.020 56.598 56.400 0.296 0.000 0.899 366 E CB 0.067 29.899 29.700 0.221 0.000 1.032 366 E HN 0.275 nan 8.360 nan 0.000 0.468 367 T N 3.778 118.464 114.554 0.219 0.000 2.902 367 T HA 0.114 4.465 4.350 0.001 0.000 0.301 367 T C -2.398 172.372 174.700 0.116 0.000 1.012 367 T CA -0.901 61.289 62.100 0.150 0.000 1.151 367 T CB 0.595 69.561 68.868 0.164 0.000 0.946 367 T HN -0.080 nan 8.240 nan 0.000 0.542 368 P HA 0.337 nan 4.420 nan 0.000 0.265 368 P C 0.701 177.977 177.300 -0.039 0.000 1.193 368 P CA 0.921 64.013 63.100 -0.014 0.000 0.765 368 P CB 0.331 32.012 31.700 -0.032 0.000 0.823 369 G N 3.018 111.766 108.800 -0.087 0.000 2.500 369 G HA2 -0.166 3.794 3.960 0.001 0.000 0.209 369 G HA3 -0.166 3.794 3.960 0.001 0.000 0.209 369 G C 0.145 174.963 174.900 -0.136 0.000 1.283 369 G CA 0.084 45.092 45.100 -0.153 0.000 0.960 369 G HN 0.678 nan 8.290 nan 0.000 0.528 370 H N -0.131 118.951 119.070 0.019 0.000 2.539 370 H HA 0.468 5.025 4.556 0.001 0.000 0.267 370 H C 1.991 177.542 175.328 0.373 0.000 0.982 370 H CA 0.868 56.955 56.048 0.066 0.000 1.146 370 H CB -0.095 29.766 29.762 0.166 0.000 1.382 370 H HN 2.370 nan 8.280 nan 0.000 0.577 371 G N -0.223 108.855 108.800 0.464 0.000 2.179 371 G HA2 -0.280 3.681 3.960 0.001 0.000 0.260 371 G HA3 -0.280 3.681 3.960 0.001 0.000 0.260 371 G C -0.086 175.076 174.900 0.436 0.000 0.977 371 G CA 0.356 45.717 45.100 0.434 0.000 0.641 371 G HN 0.456 nan 8.290 nan 0.000 0.533 372 V N 0.174 120.453 119.914 0.608 0.000 2.769 372 V HA 0.855 4.975 4.120 0.001 0.000 0.312 372 V C -0.090 176.284 176.094 0.466 0.000 1.058 372 V CA -0.634 61.948 62.300 0.469 0.000 0.952 372 V CB 2.022 34.041 31.823 0.327 0.000 1.019 372 V HN 0.283 nan 8.190 nan 0.000 0.445 373 D N 0.905 121.529 120.400 0.374 0.000 2.652 373 D HA 0.558 5.199 4.640 0.001 0.000 0.285 373 D C -1.519 174.969 176.300 0.313 0.000 1.173 373 D CA -0.457 53.751 54.000 0.347 0.000 0.981 373 D CB 2.737 43.700 40.800 0.273 0.000 1.440 373 D HN 0.542 nan 8.370 nan 0.000 0.485 374 I N 1.038 121.734 120.570 0.210 0.000 2.499 374 I HA 0.234 4.404 4.170 0.001 0.000 0.288 374 I C -1.244 174.849 176.117 -0.040 0.000 1.048 374 I CA -0.614 60.701 61.300 0.026 0.000 1.062 374 I CB 1.697 39.721 38.000 0.040 0.000 1.238 374 I HN 0.120 nan 8.210 nan 0.000 0.426 375 D N 7.094 127.428 120.400 -0.110 0.000 2.422 375 D HA 0.092 4.732 4.640 0.001 0.000 0.227 375 D C 0.906 177.159 176.300 -0.080 0.000 1.190 375 D CA 0.178 54.140 54.000 -0.063 0.000 0.905 375 D CB 0.905 41.678 40.800 -0.046 0.000 1.034 375 D HN 0.598 nan 8.370 nan 0.000 0.507 376 E N 2.215 122.379 120.200 -0.060 0.000 2.118 376 E HA -0.219 4.132 4.350 0.001 0.000 0.195 376 E C 1.376 177.958 176.600 -0.030 0.000 0.992 376 E CA 0.789 57.159 56.400 -0.049 0.000 0.804 376 E CB 0.285 29.957 29.700 -0.048 0.000 0.741 376 E HN 0.635 nan 8.360 nan 0.000 0.458 377 E N 0.674 120.858 120.200 -0.026 0.000 2.077 377 E HA -0.208 4.143 4.350 0.001 0.000 0.193 377 E C 2.136 178.726 176.600 -0.017 0.000 0.989 377 E CA 0.669 57.056 56.400 -0.020 0.000 0.800 377 E CB 0.048 29.738 29.700 -0.017 0.000 0.746 377 E HN 0.095 nan 8.360 nan 0.000 0.452 378 L N 0.694 121.915 121.223 -0.004 0.000 2.109 378 L HA 0.003 4.344 4.340 0.001 0.000 0.207 378 L C 2.222 179.147 176.870 0.092 0.000 1.086 378 L CA 1.976 56.836 54.840 0.034 0.000 0.760 378 L CB -0.664 41.433 42.059 0.063 0.000 0.910 378 L HN 0.157 nan 8.230 nan 0.000 0.437 379 A N -0.359 122.491 122.820 0.051 0.000 1.940 379 A HA -0.127 4.194 4.320 0.001 0.000 0.219 379 A C 2.370 180.023 177.584 0.115 0.000 1.176 379 A CA 1.609 53.701 52.037 0.092 0.000 0.631 379 A CB -1.085 17.893 19.000 -0.036 0.000 0.814 379 A HN 0.541 nan 8.150 nan 0.000 0.446 380 A N -0.510 122.330 122.820 0.034 0.000 2.172 380 A HA -0.057 4.264 4.320 0.001 0.000 0.216 380 A C 1.875 179.434 177.584 -0.042 0.000 1.154 380 A CA 1.395 53.438 52.037 0.011 0.000 0.701 380 A CB -0.336 18.659 19.000 -0.008 0.000 0.789 380 A HN 0.567 nan 8.150 nan 0.000 0.465 381 K N -1.412 118.906 120.400 -0.138 0.000 2.426 381 K HA 0.055 4.376 4.320 0.001 0.000 0.193 381 K C -0.926 175.367 176.600 -0.512 0.000 1.028 381 K CA 0.344 56.418 56.287 -0.355 0.000 1.047 381 K CB 0.110 32.298 32.500 -0.519 0.000 0.821 381 K HN 0.584 nan 8.250 nan 0.000 0.513 382 Y N 1.868 122.185 120.300 0.029 0.000 2.686 382 Y HA 0.226 4.777 4.550 0.001 0.000 0.331 382 Y C -2.355 173.579 175.900 0.056 0.000 0.996 382 Y CA -3.339 54.786 58.100 0.041 0.000 1.293 382 Y CB 0.636 39.129 38.460 0.055 0.000 1.092 382 Y HN -0.041 nan 8.280 nan 0.000 0.524 383 P HA -0.071 nan 4.420 nan 0.000 0.271 383 P C -0.359 177.032 177.300 0.151 0.000 1.216 383 P CA -0.104 63.076 63.100 0.134 0.000 0.776 383 P CB 1.054 32.804 31.700 0.083 0.000 0.881 384 Y N 3.187 123.519 120.300 0.054 0.000 2.805 384 Y HA 0.020 4.570 4.550 0.001 0.000 0.337 384 Y C 0.509 176.416 175.900 0.012 0.000 1.252 384 Y CA 0.711 58.829 58.100 0.030 0.000 1.515 384 Y CB 0.437 38.909 38.460 0.021 0.000 1.305 384 Y HN 0.353 nan 8.280 nan 0.000 0.600 385 K N 8.095 128.019 120.400 -0.793 0.000 2.601 385 K HA 0.417 4.738 4.320 0.001 0.000 0.249 385 K C -3.054 173.063 176.600 -0.804 0.000 0.966 385 K CA -2.129 53.812 56.287 -0.577 0.000 0.827 385 K CB 1.622 33.964 32.500 -0.264 0.000 1.178 385 K HN 0.352 nan 8.250 nan 0.000 0.437 386 P HA 0.002 nan 4.420 nan 0.000 0.262 386 P C -1.535 175.570 177.300 -0.324 0.000 1.182 386 P CA 0.162 63.011 63.100 -0.418 0.000 0.761 386 P CB 0.862 32.482 31.700 -0.133 0.000 0.795 387 A N 3.599 126.187 122.820 -0.387 0.000 2.437 387 A HA 0.606 4.927 4.320 0.001 0.000 0.293 387 A C -1.670 175.738 177.584 -0.293 0.000 1.038 387 A CA -0.450 51.444 52.037 -0.237 0.000 0.708 387 A CB 0.796 19.674 19.000 -0.203 0.000 1.251 387 A HN 0.380 nan 8.150 nan 0.000 0.409 388 Y N 1.185 121.424 120.300 -0.102 0.000 2.487 388 Y HA 0.617 5.168 4.550 0.001 0.000 0.337 388 Y C 0.446 176.239 175.900 -0.179 0.000 1.076 388 Y CA -0.682 57.350 58.100 -0.113 0.000 1.115 388 Y CB 1.605 40.002 38.460 -0.104 0.000 1.235 388 Y HN 0.606 nan 8.280 nan 0.000 0.468 389 L N 3.900 125.099 121.223 -0.040 0.000 2.418 389 L HA 0.341 4.681 4.340 0.001 0.000 0.265 389 L C -2.159 174.438 176.870 -0.455 0.000 1.143 389 L CA -1.766 52.884 54.840 -0.316 0.000 0.809 389 L CB 0.637 42.524 42.059 -0.286 0.000 1.124 389 L HN 0.378 nan 8.230 nan 0.000 0.456 390 P HA 0.167 nan 4.420 nan 0.000 0.274 390 P C -1.216 175.680 177.300 -0.674 0.000 1.256 390 P CA -0.359 62.292 63.100 -0.748 0.000 0.795 390 P CB 0.846 32.023 31.700 -0.872 0.000 1.038 391 V N -3.065 116.664 119.914 -0.308 0.000 2.960 391 V HA 0.936 5.056 4.120 0.001 0.000 0.315 391 V C -0.706 175.435 176.094 0.078 0.000 1.087 391 V CA -1.382 60.877 62.300 -0.069 0.000 0.982 391 V CB 1.455 33.259 31.823 -0.032 0.000 1.039 391 V HN 0.631 nan 8.190 nan 0.000 0.437 392 A N 3.285 126.242 122.820 0.229 0.000 2.350 392 A HA 0.944 5.265 4.320 0.001 0.000 0.324 392 A C -0.244 177.504 177.584 0.273 0.000 1.118 392 A CA -0.941 51.273 52.037 0.295 0.000 0.783 392 A CB 1.467 20.699 19.000 0.385 0.000 1.236 392 A HN 0.930 nan 8.150 nan 0.000 0.457 393 R N 1.416 122.055 120.500 0.232 0.000 2.686 393 R HA 0.541 4.882 4.340 0.001 0.000 0.283 393 R C -0.801 175.582 176.300 0.138 0.000 0.978 393 R CA -0.732 55.480 56.100 0.186 0.000 0.897 393 R CB 1.828 32.195 30.300 0.112 0.000 1.192 393 R HN 0.715 nan 8.270 nan 0.000 0.457 394 L N 1.792 123.049 121.223 0.056 0.000 2.475 394 L HA 0.086 4.427 4.340 0.001 0.000 0.250 394 L C 1.633 178.480 176.870 -0.039 0.000 1.224 394 L CA 0.049 54.850 54.840 -0.066 0.000 0.821 394 L CB 0.390 42.314 42.059 -0.225 0.000 1.141 394 L HN 0.675 nan 8.230 nan 0.000 0.494 395 E N 0.575 120.728 120.200 -0.078 0.000 2.209 395 E HA -0.225 4.126 4.350 0.001 0.000 0.196 395 E C 0.860 177.434 176.600 -0.042 0.000 0.993 395 E CA 1.386 57.750 56.400 -0.059 0.000 0.819 395 E CB -0.108 29.541 29.700 -0.085 0.000 0.745 395 E HN 0.691 nan 8.360 nan 0.000 0.477 396 D N -0.891 119.481 120.400 -0.047 0.000 2.340 396 D HA 0.027 4.668 4.640 0.001 0.000 0.220 396 D C 1.287 177.582 176.300 -0.008 0.000 1.039 396 D CA 0.736 54.719 54.000 -0.029 0.000 0.866 396 D CB 0.454 41.234 40.800 -0.033 0.000 0.913 396 D HN 0.213 nan 8.370 nan 0.000 0.523 397 G N -0.474 108.326 108.800 0.001 0.000 2.195 397 G HA2 -0.245 3.716 3.960 0.001 0.000 0.224 397 G HA3 -0.245 3.716 3.960 0.001 0.000 0.224 397 G C 0.389 175.317 174.900 0.048 0.000 0.990 397 G CA 0.072 45.186 45.100 0.023 0.000 0.639 397 G HN 0.407 nan 8.290 nan 0.000 0.514 398 T N 3.717 118.299 114.554 0.047 0.000 2.871 398 T HA 0.390 4.740 4.350 0.001 0.000 0.296 398 T C 0.973 175.781 174.700 0.180 0.000 0.998 398 T CA 0.203 62.363 62.100 0.100 0.000 1.162 398 T CB 0.603 69.521 68.868 0.083 0.000 0.947 398 T HN 0.191 nan 8.240 nan 0.000 0.536 399 M N 3.712 123.425 119.600 0.189 0.000 2.269 399 M HA 0.120 4.601 4.480 0.001 0.000 0.350 399 M C 0.041 176.568 176.300 0.379 0.000 1.429 399 M CA 0.393 55.820 55.300 0.212 0.000 1.063 399 M CB 0.010 32.689 32.600 0.132 0.000 1.841 399 M HN 0.724 nan 8.290 nan 0.000 0.455 400 W N 3.341 124.676 121.300 0.059 0.000 3.459 400 W HA 0.341 5.001 4.660 0.001 0.000 0.340 400 W C -0.604 175.937 176.519 0.037 0.000 1.275 400 W CA -0.650 56.725 57.345 0.050 0.000 0.985 400 W CB 1.535 31.037 29.460 0.070 0.000 1.745 400 W HN 0.406 nan 8.180 nan 0.000 0.627 401 N N 2.054 120.550 118.700 -0.341 0.000 2.457 401 N HA 0.084 4.825 4.740 0.001 0.000 0.250 401 N C -0.611 174.877 175.510 -0.038 0.000 0.982 401 N CA -0.263 52.633 53.050 -0.257 0.000 0.941 401 N CB 1.028 39.233 38.487 -0.470 0.000 1.120 401 N HN 0.330 nan 8.380 nan 0.000 0.505 402 W N 0.000 121.257 121.300 -0.072 0.000 2.388 402 W HA 0.000 4.661 4.660 0.001 0.000 0.303 402 W CA 0.000 57.319 57.345 -0.043 0.000 1.226 402 W CB 0.000 29.445 29.460 -0.024 0.000 1.126 402 W HN 0.000 nan 8.180 nan 0.000 0.535