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 1sow_1_A DATA FIRST_RESID 16 DATA SEQUENCE TVSRRKKIAM IGSGMIGGXT MGYLCVLREL ADXVVLFDVV TGMPEGKALD DATA SEQUENCE DSQATSIDTN VSVTSAXNQY EKIAGSDVVI ITAGLTKSXK EWSRNDLLPF DATA SEQUENCE NAKIIREVAQ GVKKYCLAFV IVVTNPLDCM VKCFHEASGL PKNMVCGMAN DATA SEQUENCE VLDSARFRRF IADQLEISPR DIQATVIGTH GDHMLPLARY VTVPREFIKK DATA SEQUENCE GXKMTEAKXL AEIVERTKKA GGEIVRGQGS AYYAPALSAI TMAQAFLKDE DATA SEQUENCE KRVLPCSVYC QGEYGLHDXM FIGLPAVIGG GGIEXQVIEL ELTHEEQECF DATA SEQUENCE RKSVDDVVEN KSLAAL 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.707 174.700 0.011 0.000 1.109 16 T CA 0.000 62.107 62.100 0.011 0.000 1.349 16 T CB 0.000 68.876 68.868 0.013 0.000 0.612 17 V N 1.292 121.211 119.914 0.009 0.000 2.323 17 V HA 0.045 4.165 4.120 0.000 0.000 0.244 17 V C 1.519 177.618 176.094 0.008 0.000 1.041 17 V CA 1.209 63.514 62.300 0.008 0.000 1.025 17 V CB 0.060 31.886 31.823 0.005 0.000 0.656 17 V HN 0.779 nan 8.190 nan 0.000 0.451 18 S N 0.037 115.742 115.700 0.007 0.000 2.461 18 S HA 0.554 5.024 4.470 0.000 0.000 0.322 18 S C -0.279 174.327 174.600 0.010 0.000 1.063 18 S CA -0.620 57.584 58.200 0.007 0.000 1.120 18 S CB 0.360 63.562 63.200 0.004 0.000 0.968 18 S HN 0.360 nan 8.310 nan 0.000 0.467 19 R N 2.843 123.351 120.500 0.014 0.000 2.536 19 R HA 0.478 4.819 4.340 0.000 0.000 0.279 19 R C -0.032 176.280 176.300 0.020 0.000 1.001 19 R CA -0.596 55.515 56.100 0.019 0.000 1.027 19 R CB 0.660 30.974 30.300 0.024 0.000 1.096 19 R HN 0.619 nan 8.270 nan 0.000 0.502 20 R N 2.137 122.650 120.500 0.023 0.000 2.641 20 R HA 0.164 4.504 4.340 0.000 0.000 0.269 20 R C 0.053 176.375 176.300 0.035 0.000 1.074 20 R CA -0.472 55.643 56.100 0.025 0.000 1.133 20 R CB 0.383 30.698 30.300 0.026 0.000 1.029 20 R HN 0.302 nan 8.270 nan 0.000 0.488 21 K N 2.000 122.423 120.400 0.039 0.000 2.230 21 K HA 0.064 4.384 4.320 0.000 0.000 0.253 21 K C -0.080 176.558 176.600 0.063 0.000 1.008 21 K CA 0.161 56.482 56.287 0.057 0.000 0.910 21 K CB 0.500 33.038 32.500 0.063 0.000 0.994 21 K HN 0.456 nan 8.250 nan 0.000 0.495 22 K N 1.966 122.414 120.400 0.079 0.000 2.471 22 K HA 0.410 4.730 4.320 0.000 0.000 0.252 22 K C -1.070 175.579 176.600 0.083 0.000 0.938 22 K CA -0.417 55.913 56.287 0.073 0.000 0.796 22 K CB 0.914 33.454 32.500 0.067 0.000 1.161 22 K HN 0.464 nan 8.250 nan 0.000 0.425 23 I N 3.087 123.700 120.570 0.072 0.000 2.465 23 I HA 0.404 4.574 4.170 0.000 0.000 0.291 23 I C -0.515 175.636 176.117 0.056 0.000 1.014 23 I CA -1.015 60.327 61.300 0.069 0.000 1.093 23 I CB 2.050 40.093 38.000 0.073 0.000 1.267 23 I HN 0.682 nan 8.210 nan 0.000 0.431 24 A N 7.976 130.822 122.820 0.043 0.000 2.260 24 A HA 0.748 5.068 4.320 0.000 0.000 0.314 24 A C -0.337 177.265 177.584 0.031 0.000 1.257 24 A CA -0.598 51.463 52.037 0.040 0.000 0.871 24 A CB 0.686 19.701 19.000 0.025 0.000 1.166 24 A HN 0.594 nan 8.150 nan 0.000 0.522 25 M N 4.425 124.057 119.600 0.054 0.000 2.069 25 M HA 0.273 4.753 4.480 0.000 0.000 0.349 25 M C -0.531 175.823 176.300 0.091 0.000 1.194 25 M CA -0.457 54.873 55.300 0.051 0.000 1.081 25 M CB 0.184 32.816 32.600 0.052 0.000 1.500 25 M HN 0.400 nan 8.290 nan 0.000 0.438 26 I N 3.187 123.793 120.570 0.060 0.000 2.278 26 I HA 0.473 4.643 4.170 0.000 0.000 0.296 26 I C 0.810 177.010 176.117 0.139 0.000 1.121 26 I CA 0.047 61.419 61.300 0.120 0.000 1.267 26 I CB -0.614 37.402 38.000 0.027 0.000 1.447 26 I HN 0.859 nan 8.210 nan 0.000 0.509 27 G N 3.791 112.697 108.800 0.176 0.000 3.313 27 G HA2 -0.067 3.893 3.960 0.000 0.000 0.659 27 G HA3 -0.067 3.893 3.960 0.000 0.000 0.659 27 G C -0.228 174.697 174.900 0.042 0.000 1.286 27 G CA -0.872 44.281 45.100 0.088 0.000 1.077 27 G HN 0.412 nan 8.290 nan 0.000 0.551 28 S N 1.197 116.899 115.700 0.002 0.000 2.581 28 S HA 0.531 5.001 4.470 0.000 0.000 0.245 28 S C 1.402 175.966 174.600 -0.061 0.000 1.115 28 S CA 0.296 58.480 58.200 -0.026 0.000 1.093 28 S CB 0.568 63.743 63.200 -0.041 0.000 0.853 28 S HN 1.281 nan 8.310 nan 0.000 0.479 29 G N 1.494 110.254 108.800 -0.067 0.000 2.624 29 G HA2 0.266 4.226 3.960 0.000 0.000 0.217 29 G HA3 0.266 4.226 3.960 0.000 0.000 0.217 29 G C 1.109 175.908 174.900 -0.168 0.000 1.506 29 G CA -0.226 44.807 45.100 -0.111 0.000 1.072 29 G HN 0.178 nan 8.290 nan 0.000 0.568 30 M N -0.387 119.058 119.600 -0.257 0.000 2.065 30 M HA 0.023 4.503 4.480 0.000 0.000 0.259 30 M C 2.598 178.736 176.300 -0.270 0.000 1.069 30 M CA 1.200 56.224 55.300 -0.459 0.000 1.110 30 M CB -1.332 30.787 32.600 -0.802 0.000 1.328 30 M HN 0.396 nan 8.290 nan 0.000 0.405 31 I N -0.612 119.887 120.570 -0.118 0.000 2.202 31 I HA -0.158 4.012 4.170 0.000 0.000 0.242 31 I C 2.569 178.684 176.117 -0.004 0.000 1.091 31 I CA 1.260 62.556 61.300 -0.007 0.000 1.368 31 I CB -1.067 36.945 38.000 0.020 0.000 1.058 31 I HN 0.332 nan 8.210 nan 0.000 0.410 32 G N 0.766 109.553 108.800 -0.021 0.000 2.446 32 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 32 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 32 G C 1.073 175.977 174.900 0.005 0.000 1.168 32 G CA 0.758 45.858 45.100 -0.000 0.000 0.771 32 G HN 0.489 nan 8.290 nan 0.000 0.551 36 M N 1.519 121.193 119.600 0.122 0.000 2.175 36 M HA 0.110 4.591 4.480 0.000 0.000 0.264 36 M C 2.554 178.924 176.300 0.118 0.000 1.063 36 M CA 1.977 57.344 55.300 0.111 0.000 1.119 36 M CB -0.454 32.190 32.600 0.073 0.000 1.377 36 M HN 0.398 nan 8.290 nan 0.000 0.415 37 G N -0.643 108.225 108.800 0.114 0.000 2.422 37 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 37 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 37 G C 1.328 176.333 174.900 0.175 0.000 1.146 37 G CA 0.532 45.700 45.100 0.114 0.000 0.769 37 G HN 0.364 nan 8.290 nan 0.000 0.547 38 Y N 1.250 121.578 120.300 0.046 0.000 2.181 38 Y HA -0.015 4.535 4.550 0.000 0.000 0.288 38 Y C 2.604 178.536 175.900 0.054 0.000 1.146 38 Y CA 1.101 59.233 58.100 0.053 0.000 1.164 38 Y CB -0.369 38.136 38.460 0.075 0.000 0.982 38 Y HN 0.113 nan 8.280 nan 0.000 0.515 39 L N -1.550 119.764 121.223 0.151 0.000 2.079 39 L HA -0.311 4.029 4.340 0.000 0.000 0.210 39 L C 2.580 179.453 176.870 0.004 0.000 1.081 39 L CA 1.305 56.161 54.840 0.028 0.000 0.752 39 L CB -0.875 41.228 42.059 0.074 0.000 0.896 39 L HN 0.298 nan 8.230 nan 0.000 0.433 40 C N -1.240 118.087 119.300 0.044 0.000 2.440 40 C HA -0.102 4.358 4.460 0.000 0.000 0.278 40 C C 2.819 177.817 174.990 0.013 0.000 1.295 40 C CA 0.319 59.358 59.018 0.035 0.000 1.738 40 C CB -0.450 27.322 27.740 0.054 0.000 1.987 40 C HN 0.338 nan 8.230 nan 0.000 0.492 41 V N 0.932 120.852 119.914 0.012 0.000 2.307 41 V HA -0.192 3.928 4.120 0.000 0.000 0.245 41 V C 2.332 178.386 176.094 -0.066 0.000 1.045 41 V CA 1.835 64.132 62.300 -0.007 0.000 1.024 41 V CB -0.564 31.280 31.823 0.034 0.000 0.651 41 V HN 0.537 nan 8.190 nan 0.000 0.449 42 L N -0.502 120.632 121.223 -0.148 0.000 2.046 42 L HA -0.165 4.175 4.340 0.000 0.000 0.208 42 L C 2.548 179.364 176.870 -0.090 0.000 1.077 42 L CA 1.714 56.452 54.840 -0.170 0.000 0.747 42 L CB -0.511 41.386 42.059 -0.269 0.000 0.896 42 L HN 0.221 nan 8.230 nan 0.000 0.432 43 R N -0.317 120.146 120.500 -0.061 0.000 2.300 43 R HA 0.005 4.345 4.340 0.000 0.000 0.199 43 R C 0.250 176.539 176.300 -0.018 0.000 0.920 43 R CA -0.015 56.065 56.100 -0.033 0.000 1.046 43 R CB 0.101 30.390 30.300 -0.018 0.000 0.984 43 R HN 0.206 nan 8.270 nan 0.000 0.493 44 E N 0.763 120.954 120.200 -0.015 0.000 2.360 44 E HA -0.220 4.130 4.350 0.000 0.000 0.238 44 E C 0.403 177.007 176.600 0.006 0.000 1.186 44 E CA -0.116 56.282 56.400 -0.003 0.000 0.719 44 E CB -0.628 29.069 29.700 -0.005 0.000 1.236 44 E HN 0.232 nan 8.360 nan 0.000 0.386 45 L N -0.089 121.141 121.223 0.012 0.000 2.131 45 L HA 0.270 4.610 4.340 0.000 0.000 0.206 45 L C 0.609 177.498 176.870 0.033 0.000 1.087 45 L CA 2.140 56.994 54.840 0.023 0.000 0.767 45 L CB 0.288 42.365 42.059 0.031 0.000 0.917 45 L HN 0.410 nan 8.230 nan 0.000 0.441 46 A N -2.187 120.655 122.820 0.037 0.000 2.549 46 A HA 0.437 4.757 4.320 0.000 0.000 0.291 46 A C -1.233 176.377 177.584 0.043 0.000 1.034 46 A CA -0.805 51.259 52.037 0.044 0.000 0.655 46 A CB -0.054 18.983 19.000 0.060 0.000 1.299 46 A HN 0.007 nan 8.150 nan 0.000 0.427 50 V N 5.514 125.461 119.914 0.055 0.000 2.378 50 V HA 0.481 4.602 4.120 0.000 0.000 0.288 50 V C -0.155 175.984 176.094 0.075 0.000 1.016 50 V CA -0.439 61.898 62.300 0.062 0.000 0.840 50 V CB 1.693 33.560 31.823 0.072 0.000 0.994 50 V HN 0.671 nan 8.190 nan 0.000 0.431 51 L N 6.040 127.297 121.223 0.057 0.000 2.302 51 L HA 0.447 4.787 4.340 0.000 0.000 0.285 51 L C -0.433 176.469 176.870 0.053 0.000 1.090 51 L CA -0.040 54.829 54.840 0.049 0.000 0.866 51 L CB 0.353 42.418 42.059 0.009 0.000 1.244 51 L HN 0.555 nan 8.230 nan 0.000 0.435 52 F N 3.873 123.784 119.950 -0.064 0.000 2.397 52 F HA 0.551 5.079 4.527 0.000 0.000 0.331 52 F C 0.000 175.738 175.800 -0.104 0.000 1.090 52 F CA 0.074 58.009 58.000 -0.108 0.000 1.065 52 F CB 1.067 39.984 39.000 -0.139 0.000 1.184 52 F HN 0.399 nan 8.300 nan 0.000 0.499 53 D N 2.515 122.385 120.400 -0.883 0.000 2.742 53 D HA 0.109 4.749 4.640 0.000 0.000 0.262 53 D C 0.102 175.995 176.300 -0.678 0.000 1.240 53 D CA -0.223 53.480 54.000 -0.495 0.000 0.752 53 D CB 1.994 42.655 40.800 -0.232 0.000 1.290 53 D HN 0.433 nan 8.370 nan 0.000 0.420 54 V N -0.709 119.015 119.914 -0.317 0.000 3.129 54 V HA 0.206 4.326 4.120 0.000 0.000 0.259 54 V C 0.906 176.887 176.094 -0.189 0.000 1.116 54 V CA 0.357 62.517 62.300 -0.234 0.000 1.127 54 V CB -0.140 31.641 31.823 -0.070 0.000 0.742 54 V HN 0.267 nan 8.190 nan 0.000 0.474 55 V N 1.967 121.779 119.914 -0.170 0.000 2.555 55 V HA 0.304 4.424 4.120 0.000 0.000 0.286 55 V C 0.617 176.618 176.094 -0.155 0.000 1.044 55 V CA 0.481 62.704 62.300 -0.130 0.000 1.026 55 V CB 0.867 32.629 31.823 -0.102 0.000 0.981 55 V HN 0.547 nan 8.190 nan 0.000 0.480 56 T N 3.652 118.133 114.554 -0.122 0.000 2.943 56 T HA 0.671 5.021 4.350 0.000 0.000 0.284 56 T C 0.979 175.625 174.700 -0.090 0.000 1.015 56 T CA 0.670 62.700 62.100 -0.118 0.000 1.042 56 T CB 1.519 70.327 68.868 -0.101 0.000 1.055 56 T HN 1.224 nan 8.240 nan 0.000 0.500 57 G N 2.100 110.851 108.800 -0.083 0.000 5.005 57 G HA2 -0.311 3.649 3.960 0.000 0.000 0.251 57 G HA3 -0.311 3.649 3.960 0.000 0.000 0.251 57 G C 1.217 176.076 174.900 -0.068 0.000 1.536 57 G CA 0.496 45.557 45.100 -0.066 0.000 1.060 57 G HN 0.618 nan 8.290 nan 0.000 0.683 58 M N 2.202 121.759 119.600 -0.072 0.000 2.082 58 M HA -0.043 4.437 4.480 0.000 0.000 0.258 58 M C -0.266 175.988 176.300 -0.076 0.000 1.069 58 M CA 3.204 58.461 55.300 -0.072 0.000 1.102 58 M CB -1.752 30.802 32.600 -0.076 0.000 1.336 58 M HN 0.328 nan 8.290 nan 0.000 0.404 59 P HA -0.138 nan 4.420 nan 0.000 0.217 59 P C 1.177 178.438 177.300 -0.066 0.000 1.150 59 P CA 1.361 64.410 63.100 -0.084 0.000 0.832 59 P CB -0.152 31.477 31.700 -0.119 0.000 0.787 60 E N -0.097 120.063 120.200 -0.067 0.000 2.150 60 E HA -0.092 4.258 4.350 0.000 0.000 0.193 60 E C 2.080 178.656 176.600 -0.040 0.000 0.985 60 E CA 1.712 58.082 56.400 -0.050 0.000 0.814 60 E CB -1.354 28.316 29.700 -0.051 0.000 0.752 60 E HN 0.112 nan 8.360 nan 0.000 0.466 61 G N 0.740 109.512 108.800 -0.046 0.000 2.402 61 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 61 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 61 G C 1.503 176.379 174.900 -0.039 0.000 1.162 61 G CA 0.767 45.843 45.100 -0.041 0.000 0.777 61 G HN 0.233 nan 8.290 nan 0.000 0.539 62 K N 0.642 121.014 120.400 -0.047 0.000 2.097 62 K HA 0.065 4.385 4.320 0.000 0.000 0.205 62 K C 2.913 179.500 176.600 -0.022 0.000 1.050 62 K CA 0.883 57.143 56.287 -0.045 0.000 0.938 62 K CB -0.176 32.291 32.500 -0.055 0.000 0.718 62 K HN 0.268 nan 8.250 nan 0.000 0.442 63 A N 1.659 124.468 122.820 -0.018 0.000 1.902 63 A HA -0.126 4.194 4.320 0.000 0.000 0.217 63 A C 2.166 179.753 177.584 0.004 0.000 1.181 63 A CA 1.184 53.220 52.037 -0.002 0.000 0.623 63 A CB -0.603 18.392 19.000 -0.008 0.000 0.818 63 A HN 0.138 nan 8.150 nan 0.000 0.443 64 L N -0.650 120.570 121.223 -0.005 0.000 2.046 64 L HA -0.193 4.147 4.340 0.000 0.000 0.208 64 L C 2.459 179.333 176.870 0.008 0.000 1.077 64 L CA 1.658 56.498 54.840 -0.000 0.000 0.747 64 L CB -0.512 41.543 42.059 -0.008 0.000 0.896 64 L HN 0.375 nan 8.230 nan 0.000 0.432 65 D N -0.009 120.390 120.400 -0.001 0.000 2.084 65 D HA -0.210 4.430 4.640 0.000 0.000 0.194 65 D C 1.801 178.122 176.300 0.034 0.000 0.990 65 D CA 1.346 55.346 54.000 0.001 0.000 0.826 65 D CB 0.006 40.786 40.800 -0.032 0.000 0.971 65 D HN 0.177 nan 8.370 nan 0.000 0.453 66 D N -0.538 119.888 120.400 0.043 0.000 2.117 66 D HA -0.126 4.514 4.640 0.000 0.000 0.197 66 D C 2.259 178.618 176.300 0.099 0.000 0.987 66 D CA 1.627 55.693 54.000 0.109 0.000 0.829 66 D CB -0.420 40.443 40.800 0.104 0.000 0.961 66 D HN 0.313 nan 8.370 nan 0.000 0.460 67 S N 0.196 115.932 115.700 0.059 0.000 2.399 67 S HA -0.190 4.280 4.470 0.000 0.000 0.231 67 S C 1.907 176.536 174.600 0.047 0.000 1.022 67 S CA 0.877 59.105 58.200 0.048 0.000 0.983 67 S CB -0.408 62.810 63.200 0.031 0.000 0.803 67 S HN 0.247 nan 8.310 nan 0.000 0.480 68 Q N 1.043 120.870 119.800 0.046 0.000 2.224 68 Q HA 0.189 4.530 4.340 0.000 0.000 0.203 68 Q C 2.456 178.491 176.000 0.059 0.000 0.970 68 Q CA 1.151 56.980 55.803 0.043 0.000 0.865 68 Q CB -0.494 28.264 28.738 0.034 0.000 0.922 68 Q HN 0.788 nan 8.270 nan 0.000 0.445 69 A N 0.721 123.596 122.820 0.093 0.000 2.015 69 A HA -0.182 4.138 4.320 0.000 0.000 0.219 69 A C 2.251 179.877 177.584 0.069 0.000 1.163 69 A CA 1.684 53.794 52.037 0.121 0.000 0.646 69 A CB -0.931 18.221 19.000 0.254 0.000 0.806 69 A HN 0.535 nan 8.150 nan 0.000 0.448 70 T N -2.555 112.031 114.554 0.054 0.000 2.803 70 T HA -0.147 4.203 4.350 0.000 0.000 0.269 70 T C 1.964 176.676 174.700 0.020 0.000 1.052 70 T CA 1.884 64.001 62.100 0.028 0.000 1.136 70 T CB -0.628 68.256 68.868 0.026 0.000 0.864 70 T HN 0.295 nan 8.240 nan 0.000 0.467 71 S N 1.958 117.674 115.700 0.025 0.000 2.356 71 S HA 0.082 4.552 4.470 0.000 0.000 0.223 71 S C 1.481 176.091 174.600 0.016 0.000 1.032 71 S CA 1.070 59.281 58.200 0.019 0.000 1.005 71 S CB -0.526 62.687 63.200 0.021 0.000 0.867 71 S HN 0.559 nan 8.310 nan 0.000 0.449 72 I N 1.916 122.499 120.570 0.023 0.000 3.518 72 I HA 0.028 4.198 4.170 0.000 0.000 0.305 72 I C -0.250 175.871 176.117 0.006 0.000 1.204 72 I CA 0.561 61.873 61.300 0.019 0.000 1.211 72 I CB -0.296 37.723 38.000 0.033 0.000 1.018 72 I HN 0.047 nan 8.210 nan 0.000 0.500 73 D N -0.283 120.114 120.400 -0.004 0.000 3.617 73 D HA 0.022 4.662 4.640 0.000 0.000 0.264 73 D C 0.230 176.527 176.300 -0.004 0.000 1.579 73 D CA 0.105 54.103 54.000 -0.003 0.000 0.817 73 D CB 0.301 41.099 40.800 -0.004 0.000 1.516 73 D HN 0.274 nan 8.370 nan 0.000 0.619 74 T N -1.845 112.707 114.554 -0.004 0.000 2.938 74 T HA 0.657 5.007 4.350 0.000 0.000 0.285 74 T C -0.175 174.527 174.700 0.004 0.000 1.028 74 T CA -0.746 61.351 62.100 -0.004 0.000 1.005 74 T CB 2.598 71.461 68.868 -0.010 0.000 1.157 74 T HN -0.135 nan 8.240 nan 0.000 0.550 75 N N 0.594 119.297 118.700 0.006 0.000 2.609 75 N HA 0.486 5.226 4.740 0.000 0.000 0.268 75 N C -1.117 174.401 175.510 0.013 0.000 1.106 75 N CA -0.556 52.500 53.050 0.010 0.000 0.823 75 N CB 1.072 39.564 38.487 0.009 0.000 1.263 75 N HN 0.874 nan 8.380 nan 0.000 0.533 76 V N -0.006 119.919 119.914 0.018 0.000 3.040 76 V HA 0.743 4.863 4.120 0.000 0.000 0.312 76 V C -0.034 176.075 176.094 0.026 0.000 1.115 76 V CA -0.960 61.354 62.300 0.023 0.000 0.998 76 V CB 1.569 33.408 31.823 0.026 0.000 1.042 76 V HN 0.417 nan 8.190 nan 0.000 0.433 77 S N 1.634 117.350 115.700 0.027 0.000 2.475 77 S HA 0.704 5.174 4.470 0.000 0.000 0.281 77 S C -0.604 174.015 174.600 0.031 0.000 1.198 77 S CA -0.396 57.820 58.200 0.027 0.000 1.063 77 S CB 0.820 64.034 63.200 0.024 0.000 0.972 77 S HN 1.038 nan 8.310 nan 0.000 0.486 78 V N 5.672 125.604 119.914 0.031 0.000 2.378 78 V HA 0.603 4.723 4.120 0.000 0.000 0.288 78 V C 0.348 176.456 176.094 0.023 0.000 1.016 78 V CA -0.565 61.755 62.300 0.034 0.000 0.840 78 V CB 1.185 33.033 31.823 0.042 0.000 0.994 78 V HN 1.060 nan 8.190 nan 0.000 0.431 79 T N 1.025 115.591 114.554 0.021 0.000 2.887 79 T HA 0.813 5.163 4.350 0.000 0.000 0.292 79 T C -0.173 174.530 174.700 0.005 0.000 1.087 79 T CA -0.568 61.538 62.100 0.010 0.000 1.009 79 T CB 2.087 70.961 68.868 0.010 0.000 1.203 79 T HN 0.734 nan 8.240 nan 0.000 0.518 80 S N -0.206 115.485 115.700 -0.015 0.000 2.648 80 S HA 0.973 5.443 4.470 0.000 0.000 0.305 80 S C -0.381 174.188 174.600 -0.051 0.000 1.094 80 S CA -0.448 57.729 58.200 -0.037 0.000 0.983 80 S CB 1.393 64.555 63.200 -0.063 0.000 1.101 80 S HN 1.747 nan 8.310 nan 0.000 0.514 84 Q N 0.394 120.156 119.800 -0.063 0.000 2.331 84 Q HA 0.404 4.744 4.340 0.000 0.000 0.267 84 Q C -0.317 175.748 176.000 0.107 0.000 1.006 84 Q CA -0.853 54.982 55.803 0.054 0.000 0.818 84 Q CB 1.679 30.408 28.738 -0.015 0.000 1.276 84 Q HN 0.039 nan 8.270 nan 0.000 0.450 85 Y N 1.712 122.063 120.300 0.085 0.000 2.315 85 Y HA -0.271 4.279 4.550 0.000 0.000 0.288 85 Y C 2.014 177.473 175.900 -0.736 0.000 1.154 85 Y CA 1.808 59.745 58.100 -0.271 0.000 1.229 85 Y CB -0.021 38.344 38.460 -0.160 0.000 0.980 85 Y HN 0.719 nan 8.280 nan 0.000 0.540 86 E N -0.258 119.438 120.200 -0.841 0.000 2.267 86 E HA -0.212 4.138 4.350 0.000 0.000 0.197 86 E C 1.504 177.909 176.600 -0.325 0.000 0.998 86 E CA 1.099 56.930 56.400 -0.948 0.000 0.830 86 E CB -0.236 29.212 29.700 -0.420 0.000 0.751 86 E HN 0.222 nan 8.360 nan 0.000 0.491 87 K N 1.232 121.528 120.400 -0.172 0.000 2.362 87 K HA -0.034 4.286 4.320 0.000 0.000 0.200 87 K C 2.098 178.695 176.600 -0.006 0.000 1.046 87 K CA 0.916 57.178 56.287 -0.042 0.000 0.952 87 K CB -0.246 32.266 32.500 0.020 0.000 0.753 87 K HN 0.562 nan 8.250 nan 0.000 0.466 88 I N -2.115 118.443 120.570 -0.020 0.000 3.861 88 I HA 0.262 4.432 4.170 0.000 0.000 0.329 88 I C 0.423 176.582 176.117 0.070 0.000 1.321 88 I CA -0.522 60.795 61.300 0.029 0.000 1.126 88 I CB -0.042 37.969 38.000 0.017 0.000 1.018 88 I HN -0.254 nan 8.210 nan 0.000 0.407 89 A N 1.511 124.376 122.820 0.076 0.000 2.511 89 A HA 0.455 4.775 4.320 0.000 0.000 0.242 89 A C 1.507 179.147 177.584 0.094 0.000 1.069 89 A CA 0.658 52.773 52.037 0.130 0.000 0.763 89 A CB -0.386 18.708 19.000 0.157 0.000 1.001 89 A HN 1.143 nan 8.150 nan 0.000 0.498 90 G N 1.530 110.387 108.800 0.095 0.000 2.159 90 G HA2 -0.209 3.751 3.960 0.000 0.000 0.256 90 G HA3 -0.209 3.751 3.960 0.000 0.000 0.256 90 G C 0.450 175.399 174.900 0.082 0.000 0.977 90 G CA 0.359 45.508 45.100 0.081 0.000 0.652 90 G HN 1.173 nan 8.290 nan 0.000 0.531 91 S N 0.846 116.595 115.700 0.082 0.000 2.531 91 S HA 0.325 4.795 4.470 0.000 0.000 0.279 91 S C 1.071 175.729 174.600 0.098 0.000 1.305 91 S CA -0.035 58.213 58.200 0.080 0.000 1.058 91 S CB 1.082 64.320 63.200 0.063 0.000 0.899 91 S HN 0.314 nan 8.310 nan 0.000 0.493 92 D N 1.375 121.849 120.400 0.124 0.000 2.183 92 D HA 0.039 4.680 4.640 0.000 0.000 0.205 92 D C 0.259 176.659 176.300 0.168 0.000 0.962 92 D CA 1.036 55.152 54.000 0.193 0.000 0.849 92 D CB 0.326 41.271 40.800 0.241 0.000 0.978 92 D HN 0.249 nan 8.370 nan 0.000 0.488 93 V N 0.935 120.920 119.914 0.117 0.000 2.841 93 V HA 0.361 4.481 4.120 0.000 0.000 0.310 93 V C -0.333 175.767 176.094 0.010 0.000 1.090 93 V CA -0.830 61.504 62.300 0.056 0.000 0.930 93 V CB 3.075 34.977 31.823 0.132 0.000 1.014 93 V HN -0.268 nan 8.190 nan 0.000 0.425 94 V N 5.048 124.921 119.914 -0.068 0.000 2.531 94 V HA 0.557 4.677 4.120 0.000 0.000 0.301 94 V C -0.590 175.411 176.094 -0.155 0.000 1.034 94 V CA -0.335 61.909 62.300 -0.093 0.000 0.865 94 V CB 1.847 33.602 31.823 -0.113 0.000 0.995 94 V HN 0.692 nan 8.190 nan 0.000 0.424 95 I N 5.944 126.452 120.570 -0.103 0.000 2.389 95 I HA 0.509 4.679 4.170 0.000 0.000 0.288 95 I C -0.639 175.415 176.117 -0.104 0.000 0.999 95 I CA -0.424 60.808 61.300 -0.113 0.000 1.129 95 I CB 1.839 39.813 38.000 -0.044 0.000 1.288 95 I HN 0.419 nan 8.210 nan 0.000 0.444 96 I N 5.761 126.236 120.570 -0.157 0.000 2.328 96 I HA 0.204 4.374 4.170 0.000 0.000 0.287 96 I C 0.940 177.018 176.117 -0.066 0.000 1.012 96 I CA -0.073 61.157 61.300 -0.117 0.000 1.195 96 I CB 1.426 39.303 38.000 -0.205 0.000 1.350 96 I HN 0.666 nan 8.210 nan 0.000 0.464 97 T N 1.296 115.840 114.554 -0.017 0.000 3.040 97 T HA 0.326 4.676 4.350 0.000 0.000 0.266 97 T C 0.788 175.502 174.700 0.024 0.000 1.005 97 T CA -0.272 61.828 62.100 0.001 0.000 0.906 97 T CB 0.337 69.207 68.868 0.002 0.000 1.082 97 T HN 0.523 nan 8.240 nan 0.000 0.531 98 A N 0.870 123.718 122.820 0.046 0.000 2.561 98 A HA 0.586 4.907 4.320 0.000 0.000 0.251 98 A C 1.029 178.654 177.584 0.068 0.000 1.062 98 A CA 0.587 52.669 52.037 0.074 0.000 0.761 98 A CB -0.964 18.110 19.000 0.123 0.000 0.986 98 A HN 1.432 nan 8.150 nan 0.000 0.510 99 G N 0.772 109.610 108.800 0.063 0.000 2.368 99 G HA2 0.372 4.332 3.960 0.000 0.000 0.302 99 G HA3 0.372 4.332 3.960 0.000 0.000 0.302 99 G C -1.043 173.887 174.900 0.050 0.000 1.329 99 G CA -0.918 44.224 45.100 0.069 0.000 0.935 99 G HN 0.830 nan 8.290 nan 0.000 0.590 100 L N 0.455 121.706 121.223 0.047 0.000 2.379 100 L HA 0.518 4.858 4.340 0.000 0.000 0.269 100 L C 2.000 178.884 176.870 0.024 0.000 1.084 100 L CA -0.033 54.809 54.840 0.002 0.000 0.802 100 L CB 1.754 43.763 42.059 -0.083 0.000 1.175 100 L HN 0.952 nan 8.230 nan 0.000 0.448 101 T N -2.071 112.503 114.554 0.034 0.000 3.044 101 T HA 0.143 4.493 4.350 0.000 0.000 0.250 101 T C 0.376 175.209 174.700 0.221 0.000 1.081 101 T CA 0.055 62.228 62.100 0.121 0.000 1.040 101 T CB 0.200 69.111 68.868 0.072 0.000 0.962 101 T HN 0.747 nan 8.240 nan 0.000 0.506 102 K N 0.435 120.880 120.400 0.075 0.000 2.210 102 K HA 0.530 4.850 4.320 0.000 0.000 0.256 102 K C -0.099 176.397 176.600 -0.173 0.000 0.854 102 K CA -0.410 55.926 56.287 0.080 0.000 0.706 102 K CB 0.037 32.636 32.500 0.165 0.000 1.474 102 K HN 0.048 nan 8.250 nan 0.000 0.371 106 E N 0.572 120.825 120.200 0.089 0.000 2.444 106 E HA 0.018 4.368 4.350 0.000 0.000 0.191 106 E C -0.435 176.221 176.600 0.094 0.000 1.041 106 E CA -0.229 56.211 56.400 0.068 0.000 0.883 106 E CB 0.013 29.734 29.700 0.035 0.000 1.024 106 E HN 0.170 nan 8.360 nan 0.000 0.470 107 W N 2.184 123.465 121.300 -0.031 0.000 2.343 107 W HA 0.027 4.687 4.660 0.000 0.000 0.337 107 W C 0.027 176.522 176.519 -0.039 0.000 1.320 107 W CA 0.717 58.040 57.345 -0.037 0.000 1.290 107 W CB 0.483 29.923 29.460 -0.033 0.000 1.206 107 W HN -0.245 nan 8.180 nan 0.000 0.565 108 S N 5.706 120.963 115.700 -0.739 0.000 2.614 108 S HA 0.368 4.838 4.470 0.000 0.000 0.275 108 S C 0.729 174.822 174.600 -0.846 0.000 1.161 108 S CA -0.817 56.948 58.200 -0.725 0.000 0.969 108 S CB 0.899 63.900 63.200 -0.332 0.000 1.059 108 S HN 0.691 nan 8.310 nan 0.000 0.482 109 R N 2.441 122.408 120.500 -0.889 0.000 2.092 109 R HA -0.088 4.252 4.340 0.000 0.000 0.231 109 R C 1.986 178.120 176.300 -0.276 0.000 1.119 109 R CA 1.712 57.478 56.100 -0.557 0.000 0.970 109 R CB -0.353 29.705 30.300 -0.403 0.000 0.864 109 R HN 0.798 nan 8.270 nan 0.000 0.440 110 N N 0.982 119.543 118.700 -0.230 0.000 2.364 110 N HA -0.171 4.569 4.740 0.000 0.000 0.183 110 N C 0.600 176.064 175.510 -0.076 0.000 1.022 110 N CA 1.295 54.275 53.050 -0.118 0.000 0.883 110 N CB -0.287 38.142 38.487 -0.096 0.000 0.965 110 N HN 0.098 nan 8.380 nan 0.000 0.438 111 D N 0.663 120.995 120.400 -0.114 0.000 2.310 111 D HA 0.011 4.651 4.640 0.000 0.000 0.212 111 D C 1.720 178.053 176.300 0.055 0.000 0.965 111 D CA 0.323 54.303 54.000 -0.034 0.000 0.879 111 D CB -0.009 40.744 40.800 -0.078 0.000 0.921 111 D HN 0.384 nan 8.370 nan 0.000 0.510 112 L N 0.080 121.306 121.223 0.005 0.000 2.554 112 L HA 0.000 4.341 4.340 0.000 0.000 0.226 112 L C 2.033 179.028 176.870 0.208 0.000 1.137 112 L CA -0.181 54.713 54.840 0.089 0.000 0.863 112 L CB -0.150 41.911 42.059 0.003 0.000 0.985 112 L HN 0.043 nan 8.230 nan 0.000 0.451 113 L N 2.228 123.527 121.223 0.127 0.000 1.976 113 L HA -0.174 4.166 4.340 0.000 0.000 0.223 113 L C -0.268 176.662 176.870 0.100 0.000 1.081 113 L CA 2.471 57.367 54.840 0.093 0.000 0.784 113 L CB -1.700 40.387 42.059 0.046 0.000 0.896 113 L HN 0.132 nan 8.230 nan 0.000 0.438 114 P HA -0.195 nan 4.420 nan 0.000 0.218 114 P C 1.634 178.859 177.300 -0.124 0.000 1.148 114 P CA 1.787 64.838 63.100 -0.080 0.000 0.822 114 P CB -0.256 31.314 31.700 -0.216 0.000 0.784 115 F N 0.494 120.449 119.950 0.008 0.000 2.234 115 F HA 0.019 4.546 4.527 0.000 0.000 0.296 115 F C 2.174 177.988 175.800 0.023 0.000 1.089 115 F CA 0.994 59.004 58.000 0.016 0.000 1.343 115 F CB -1.235 37.776 39.000 0.018 0.000 1.040 115 F HN -0.091 nan 8.300 nan 0.000 0.498 116 N N 0.030 118.866 118.700 0.227 0.000 2.405 116 N HA 0.101 4.841 4.740 0.000 0.000 0.175 116 N C 1.939 177.506 175.510 0.095 0.000 1.051 116 N CA 0.880 54.014 53.050 0.141 0.000 0.899 116 N CB -0.435 38.123 38.487 0.118 0.000 1.000 116 N HN 0.187 nan 8.380 nan 0.000 0.451 117 A N 1.642 124.507 122.820 0.075 0.000 1.908 117 A HA -0.194 4.126 4.320 0.000 0.000 0.218 117 A C 2.180 179.790 177.584 0.044 0.000 1.181 117 A CA 1.548 53.615 52.037 0.049 0.000 0.627 117 A CB -0.454 18.564 19.000 0.029 0.000 0.818 117 A HN 0.255 nan 8.150 nan 0.000 0.445 118 K N -0.352 120.072 120.400 0.040 0.000 2.032 118 K HA -0.137 4.183 4.320 0.000 0.000 0.209 118 K C 1.811 178.446 176.600 0.059 0.000 1.048 118 K CA 1.823 58.130 56.287 0.034 0.000 0.927 118 K CB -0.340 32.174 32.500 0.024 0.000 0.712 118 K HN 0.521 nan 8.250 nan 0.000 0.441 119 I N 1.013 121.632 120.570 0.082 0.000 2.179 119 I HA -0.285 3.885 4.170 0.000 0.000 0.242 119 I C 2.143 178.328 176.117 0.113 0.000 1.088 119 I CA 0.712 62.076 61.300 0.106 0.000 1.357 119 I CB -0.229 37.840 38.000 0.114 0.000 1.051 119 I HN 0.194 nan 8.210 nan 0.000 0.409 120 I N 0.809 121.441 120.570 0.103 0.000 2.226 120 I HA -0.259 3.911 4.170 0.000 0.000 0.245 120 I C 2.645 178.827 176.117 0.109 0.000 1.100 120 I CA 1.631 63.009 61.300 0.131 0.000 1.374 120 I CB -1.210 36.863 38.000 0.120 0.000 1.057 120 I HN 0.255 nan 8.210 nan 0.000 0.413 121 R N 0.346 120.874 120.500 0.046 0.000 2.105 121 R HA -0.203 4.137 4.340 0.000 0.000 0.239 121 R C 2.214 178.501 176.300 -0.023 0.000 1.135 121 R CA 1.458 57.549 56.100 -0.016 0.000 0.967 121 R CB -0.280 30.008 30.300 -0.019 0.000 0.861 121 R HN 0.446 nan 8.270 nan 0.000 0.442 122 E N 0.394 120.613 120.200 0.031 0.000 2.072 122 E HA -0.158 4.192 4.350 0.000 0.000 0.191 122 E C 1.844 178.444 176.600 0.001 0.000 0.985 122 E CA 1.258 57.684 56.400 0.043 0.000 0.801 122 E CB 0.207 29.981 29.700 0.124 0.000 0.750 122 E HN 0.111 nan 8.360 nan 0.000 0.452 123 V N 1.285 121.248 119.914 0.083 0.000 2.343 123 V HA -0.250 3.870 4.120 0.000 0.000 0.247 123 V C 2.476 178.565 176.094 -0.008 0.000 1.051 123 V CA 1.692 64.040 62.300 0.080 0.000 1.036 123 V CB -0.782 31.165 31.823 0.207 0.000 0.654 123 V HN 0.412 nan 8.190 nan 0.000 0.451 124 A N -0.800 122.023 122.820 0.004 0.000 1.940 124 A HA -0.264 4.056 4.320 0.000 0.000 0.219 124 A C 2.194 179.591 177.584 -0.313 0.000 1.176 124 A CA 1.705 53.545 52.037 -0.329 0.000 0.631 124 A CB -0.434 18.233 19.000 -0.556 0.000 0.814 124 A HN 0.514 nan 8.150 nan 0.000 0.446 125 Q N -0.678 118.968 119.800 -0.257 0.000 2.119 125 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 125 Q C 2.235 178.045 176.000 -0.317 0.000 0.972 125 Q CA 1.504 57.157 55.803 -0.249 0.000 0.847 125 Q CB -0.960 27.673 28.738 -0.175 0.000 0.903 125 Q HN 0.652 nan 8.270 nan 0.000 0.433 126 G N 0.009 108.471 108.800 -0.563 0.000 2.402 126 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 126 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 126 G C 1.608 176.313 174.900 -0.324 0.000 1.162 126 G CA 0.846 45.446 45.100 -0.833 0.000 0.777 126 G HN 0.259 nan 8.290 nan 0.000 0.539 127 V N 0.892 120.667 119.914 -0.232 0.000 2.307 127 V HA -0.125 3.996 4.120 0.000 0.000 0.245 127 V C 2.654 178.715 176.094 -0.054 0.000 1.045 127 V CA 2.234 64.519 62.300 -0.024 0.000 1.024 127 V CB -0.384 31.541 31.823 0.170 0.000 0.651 127 V HN 0.474 nan 8.190 nan 0.000 0.449 128 K N 0.558 120.873 120.400 -0.141 0.000 2.032 128 K HA -0.279 4.041 4.320 0.000 0.000 0.209 128 K C 2.266 178.767 176.600 -0.165 0.000 1.048 128 K CA 2.167 58.361 56.287 -0.156 0.000 0.927 128 K CB -0.203 32.173 32.500 -0.206 0.000 0.712 128 K HN 0.385 nan 8.250 nan 0.000 0.441 129 K N -0.905 119.358 120.400 -0.227 0.000 2.062 129 K HA -0.130 4.191 4.320 0.000 0.000 0.205 129 K C 1.561 177.870 176.600 -0.484 0.000 1.051 129 K CA 1.470 57.526 56.287 -0.386 0.000 0.941 129 K CB -0.002 32.179 32.500 -0.532 0.000 0.719 129 K HN 0.247 nan 8.250 nan 0.000 0.440 130 Y N -0.696 119.574 120.300 -0.050 0.000 2.507 130 Y HA 0.131 4.681 4.550 0.000 0.000 0.263 130 Y C 0.492 176.396 175.900 0.007 0.000 1.093 130 Y CA -0.487 57.610 58.100 -0.005 0.000 1.285 130 Y CB 0.750 39.227 38.460 0.029 0.000 1.115 130 Y HN 0.162 nan 8.280 nan 0.000 0.533 131 C N -1.768 117.604 119.300 0.120 0.000 2.891 131 C HA 0.422 4.882 4.460 0.000 0.000 0.342 131 C C 0.972 175.997 174.990 0.058 0.000 1.126 131 C CA -1.742 57.331 59.018 0.091 0.000 1.322 131 C CB 0.602 28.402 27.740 0.100 0.000 1.763 131 C HN 0.526 nan 8.230 nan 0.000 0.491 132 L N 0.015 121.272 121.223 0.057 0.000 4.505 132 L HA -0.334 4.006 4.340 0.000 0.000 0.469 132 L C 1.482 178.410 176.870 0.097 0.000 1.025 132 L CA 1.393 56.281 54.840 0.079 0.000 0.958 132 L CB -1.389 40.721 42.059 0.083 0.000 1.715 132 L HN 1.096 nan 8.230 nan 0.000 1.143 133 A N -0.268 122.595 122.820 0.071 0.000 2.386 133 A HA 0.399 4.719 4.320 0.000 0.000 0.248 133 A C -0.360 177.210 177.584 -0.024 0.000 1.082 133 A CA -0.226 51.835 52.037 0.040 0.000 0.789 133 A CB 0.288 19.301 19.000 0.021 0.000 1.025 133 A HN 0.150 nan 8.150 nan 0.000 0.490 134 F N 2.455 122.182 119.950 -0.373 0.000 2.411 134 F HA 0.517 5.044 4.527 0.000 0.000 0.350 134 F C -0.310 175.281 175.800 -0.350 0.000 1.114 134 F CA -0.562 57.086 58.000 -0.586 0.000 1.135 134 F CB 1.025 39.113 39.000 -1.520 0.000 1.120 134 F HN 0.255 nan 8.300 nan 0.000 0.495 135 V N 8.049 127.477 119.914 -0.810 0.000 2.417 135 V HA 0.407 4.527 4.120 0.000 0.000 0.291 135 V C -0.083 175.526 176.094 -0.807 0.000 1.024 135 V CA -0.733 61.162 62.300 -0.675 0.000 0.861 135 V CB 1.585 33.069 31.823 -0.563 0.000 0.985 135 V HN 0.592 nan 8.190 nan 0.000 0.436 136 I N 5.138 125.367 120.570 -0.569 0.000 2.411 136 I HA 0.383 4.554 4.170 0.000 0.000 0.284 136 I C -0.399 175.513 176.117 -0.341 0.000 1.012 136 I CA -0.631 60.421 61.300 -0.413 0.000 1.119 136 I CB 1.886 39.752 38.000 -0.224 0.000 1.261 136 I HN 0.284 nan 8.210 nan 0.000 0.448 137 V N 7.250 126.959 119.914 -0.341 0.000 2.546 137 V HA 0.202 4.322 4.120 0.000 0.000 0.284 137 V C 0.709 176.702 176.094 -0.168 0.000 1.050 137 V CA -0.124 62.008 62.300 -0.281 0.000 0.981 137 V CB 1.880 33.529 31.823 -0.290 0.000 0.990 137 V HN 0.600 nan 8.190 nan 0.000 0.474 138 V N 1.995 121.838 119.914 -0.118 0.000 3.359 138 V HA 0.031 4.151 4.120 0.000 0.000 0.245 138 V C 1.058 177.132 176.094 -0.033 0.000 1.247 138 V CA 0.440 62.697 62.300 -0.072 0.000 1.145 138 V CB 0.535 32.330 31.823 -0.047 0.000 0.906 138 V HN 0.945 nan 8.190 nan 0.000 0.464 139 T N 2.976 117.516 114.554 -0.024 0.000 2.849 139 T HA -0.021 4.329 4.350 0.000 0.000 0.289 139 T C 0.228 174.949 174.700 0.034 0.000 1.010 139 T CA 0.575 62.684 62.100 0.015 0.000 1.161 139 T CB -0.152 68.726 68.868 0.017 0.000 0.989 139 T HN 0.234 nan 8.240 nan 0.000 0.523 140 N N 4.013 122.755 118.700 0.070 0.000 2.513 140 N HA 0.260 5.000 4.740 0.000 0.000 0.274 140 N C -2.408 173.134 175.510 0.053 0.000 1.189 140 N CA -1.802 51.297 53.050 0.081 0.000 0.975 140 N CB 0.922 39.481 38.487 0.119 0.000 1.157 140 N HN 0.345 nan 8.380 nan 0.000 0.465 141 P HA 0.007 nan 4.420 nan 0.000 0.280 141 P C 1.314 178.641 177.300 0.046 0.000 1.300 141 P CA -0.343 62.775 63.100 0.030 0.000 0.785 141 P CB 0.815 32.514 31.700 -0.003 0.000 0.874 142 L N 4.083 125.351 121.223 0.076 0.000 1.997 142 L HA -0.243 4.097 4.340 0.000 0.000 0.227 142 L C 1.442 178.323 176.870 0.019 0.000 1.087 142 L CA 2.420 57.285 54.840 0.041 0.000 0.797 142 L CB -1.013 41.072 42.059 0.043 0.000 0.902 142 L HN 0.356 nan 8.230 nan 0.000 0.441 143 D N -0.883 119.546 120.400 0.049 0.000 2.123 143 D HA -0.219 4.421 4.640 0.000 0.000 0.196 143 D C 2.226 178.555 176.300 0.048 0.000 0.992 143 D CA 1.612 55.647 54.000 0.059 0.000 0.833 143 D CB -0.381 40.462 40.800 0.071 0.000 0.954 143 D HN 0.556 nan 8.370 nan 0.000 0.455 144 C N 0.972 120.295 119.300 0.038 0.000 2.446 144 C HA -0.101 4.359 4.460 0.000 0.000 0.277 144 C C 2.704 177.707 174.990 0.021 0.000 1.275 144 C CA 0.399 59.440 59.018 0.038 0.000 1.727 144 C CB -0.849 26.910 27.740 0.031 0.000 2.010 144 C HN 0.227 nan 8.230 nan 0.000 0.486 145 M N 0.704 120.309 119.600 0.008 0.000 2.213 145 M HA -0.069 4.411 4.480 0.000 0.000 0.263 145 M C 2.086 178.362 176.300 -0.039 0.000 1.062 145 M CA 1.361 56.663 55.300 0.003 0.000 1.105 145 M CB -1.453 31.151 32.600 0.007 0.000 1.385 145 M HN 0.332 nan 8.290 nan 0.000 0.417 146 V N 0.327 120.160 119.914 -0.136 0.000 2.343 146 V HA -0.266 3.854 4.120 0.000 0.000 0.247 146 V C 2.469 178.276 176.094 -0.477 0.000 1.051 146 V CA 1.907 63.998 62.300 -0.349 0.000 1.036 146 V CB -0.908 30.592 31.823 -0.538 0.000 0.654 146 V HN 0.470 nan 8.190 nan 0.000 0.451 147 K N -0.390 119.828 120.400 -0.304 0.000 2.057 147 K HA -0.229 4.091 4.320 0.000 0.000 0.207 147 K C 2.330 178.970 176.600 0.066 0.000 1.049 147 K CA 1.880 58.165 56.287 -0.003 0.000 0.931 147 K CB -0.542 32.103 32.500 0.242 0.000 0.714 147 K HN 0.535 nan 8.250 nan 0.000 0.440 148 C N 0.463 119.784 119.300 0.035 0.000 2.413 148 C HA -0.131 4.329 4.460 0.000 0.000 0.276 148 C C 2.420 177.416 174.990 0.011 0.000 1.236 148 C CA 0.873 59.910 59.018 0.032 0.000 1.735 148 C CB -1.232 26.530 27.740 0.036 0.000 2.031 148 C HN 0.657 nan 8.230 nan 0.000 0.474 149 F N 0.505 120.400 119.950 -0.092 0.000 2.146 149 F HA -0.070 4.457 4.527 0.000 0.000 0.298 149 F C 2.549 178.303 175.800 -0.076 0.000 1.096 149 F CA 2.263 60.203 58.000 -0.099 0.000 1.275 149 F CB -0.926 37.994 39.000 -0.134 0.000 1.008 149 F HN 0.476 nan 8.300 nan 0.000 0.480 150 H N 0.317 119.342 119.070 -0.074 0.000 2.321 150 H HA -0.142 4.414 4.556 0.000 0.000 0.300 150 H C 1.937 177.195 175.328 -0.116 0.000 1.087 150 H CA 2.078 58.086 56.048 -0.066 0.000 1.319 150 H CB -0.131 29.681 29.762 0.083 0.000 1.379 150 H HN 0.419 nan 8.280 nan 0.000 0.501 151 E N 0.314 120.424 120.200 -0.149 0.000 2.051 151 E HA -0.143 4.207 4.350 0.000 0.000 0.192 151 E C 2.366 178.814 176.600 -0.253 0.000 0.991 151 E CA 0.870 57.157 56.400 -0.188 0.000 0.799 151 E CB -0.069 29.609 29.700 -0.037 0.000 0.748 151 E HN 0.525 nan 8.360 nan 0.000 0.449 152 A N 1.294 123.950 122.820 -0.273 0.000 1.968 152 A HA -0.118 4.202 4.320 0.000 0.000 0.217 152 A C 2.286 179.639 177.584 -0.386 0.000 1.169 152 A CA 1.551 53.414 52.037 -0.290 0.000 0.638 152 A CB -0.272 18.574 19.000 -0.256 0.000 0.812 152 A HN 0.301 nan 8.150 nan 0.000 0.446 153 S N -2.121 113.234 115.700 -0.576 0.000 2.458 153 S HA 0.348 4.818 4.470 0.000 0.000 0.223 153 S C 1.579 175.965 174.600 -0.357 0.000 1.019 153 S CA 1.144 59.006 58.200 -0.563 0.000 0.937 153 S CB -0.348 62.281 63.200 -0.951 0.000 0.788 153 S HN 1.847 nan 8.310 nan 0.000 0.511 154 G N 0.818 109.399 108.800 -0.365 0.000 2.155 154 G HA2 -0.224 3.737 3.960 0.000 0.000 0.257 154 G HA3 -0.224 3.737 3.960 0.000 0.000 0.257 154 G C -0.087 174.697 174.900 -0.192 0.000 0.983 154 G CA 0.375 45.307 45.100 -0.281 0.000 0.676 154 G HN 0.481 nan 8.290 nan 0.000 0.528 155 L N 0.971 122.108 121.223 -0.143 0.000 2.472 155 L HA 0.468 4.808 4.340 0.000 0.000 0.260 155 L C -1.408 175.527 176.870 0.107 0.000 1.209 155 L CA -1.393 53.458 54.840 0.017 0.000 0.817 155 L CB 0.041 42.167 42.059 0.112 0.000 1.106 155 L HN -0.079 nan 8.230 nan 0.000 0.479 156 P HA 0.060 nan 4.420 nan 0.000 0.266 156 P C -0.116 177.276 177.300 0.154 0.000 1.195 156 P CA -0.056 63.114 63.100 0.116 0.000 0.768 156 P CB 0.402 32.159 31.700 0.094 0.000 0.838 157 K N 2.145 122.580 120.400 0.058 0.000 2.152 157 K HA -0.166 4.154 4.320 0.000 0.000 0.206 157 K C 1.398 178.007 176.600 0.015 0.000 1.048 157 K CA 1.491 57.686 56.287 -0.153 0.000 0.933 157 K CB -0.369 31.864 32.500 -0.447 0.000 0.721 157 K HN 0.556 nan 8.250 nan 0.000 0.447 158 N N 0.117 118.869 118.700 0.086 0.000 2.398 158 N HA -0.067 4.674 4.740 0.000 0.000 0.188 158 N C 0.842 176.504 175.510 0.254 0.000 1.122 158 N CA 0.594 53.739 53.050 0.159 0.000 0.866 158 N CB 0.273 38.846 38.487 0.144 0.000 0.970 158 N HN 0.122 nan 8.380 nan 0.000 0.462 159 M N 0.757 120.480 119.600 0.205 0.000 2.405 159 M HA 0.296 4.776 4.480 0.000 0.000 0.292 159 M C -0.500 175.750 176.300 -0.083 0.000 1.111 159 M CA -0.141 55.284 55.300 0.208 0.000 0.979 159 M CB 0.833 33.539 32.600 0.177 0.000 1.426 159 M HN -0.163 nan 8.290 nan 0.000 0.509 160 V N 0.754 120.653 119.914 -0.025 0.000 2.577 160 V HA 0.603 4.723 4.120 0.000 0.000 0.303 160 V C -0.320 175.744 176.094 -0.051 0.000 1.042 160 V CA -0.977 61.252 62.300 -0.119 0.000 0.872 160 V CB 2.362 34.253 31.823 0.113 0.000 0.998 160 V HN 0.542 nan 8.190 nan 0.000 0.423 161 C N 1.796 120.953 119.300 -0.239 0.000 3.332 161 C HA 1.017 5.477 4.460 0.000 0.000 0.329 161 C C 0.134 175.024 174.990 -0.167 0.000 1.434 161 C CA -0.406 58.571 59.018 -0.069 0.000 1.314 161 C CB 1.398 29.150 27.740 0.020 0.000 1.664 161 C HN 1.188 nan 8.230 nan 0.000 0.457 162 G N 1.250 110.009 108.800 -0.069 0.000 2.530 162 G HA2 0.591 4.551 3.960 0.000 0.000 0.316 162 G HA3 0.591 4.551 3.960 0.000 0.000 0.316 162 G C -0.760 174.104 174.900 -0.061 0.000 1.298 162 G CA -0.404 44.636 45.100 -0.100 0.000 0.948 162 G HN 0.958 nan 8.290 nan 0.000 0.486 163 M N 2.786 122.334 119.600 -0.086 0.000 2.162 163 M HA 0.592 5.072 4.480 0.000 0.000 0.356 163 M C 0.299 176.515 176.300 -0.140 0.000 1.303 163 M CA -0.162 55.094 55.300 -0.073 0.000 1.116 163 M CB 0.850 33.414 32.600 -0.060 0.000 1.632 163 M HN 0.736 nan 8.290 nan 0.000 0.469 164 A N 4.760 127.493 122.820 -0.145 0.000 1.592 164 A HA 0.117 4.437 4.320 0.000 0.000 0.195 164 A C 1.250 178.762 177.584 -0.120 0.000 1.632 164 A CA 0.157 52.011 52.037 -0.305 0.000 1.481 164 A CB -0.054 18.737 19.000 -0.347 0.000 1.388 164 A HN 0.785 nan 8.150 nan 0.000 0.540 165 N N 0.552 119.243 118.700 -0.015 0.000 2.364 165 N HA -0.093 4.647 4.740 0.000 0.000 0.183 165 N C 1.413 176.949 175.510 0.042 0.000 1.022 165 N CA 1.225 54.303 53.050 0.046 0.000 0.883 165 N CB 0.009 38.531 38.487 0.059 0.000 0.965 165 N HN 0.270 nan 8.380 nan 0.000 0.438 166 V N 1.000 120.927 119.914 0.021 0.000 2.427 166 V HA -0.161 3.959 4.120 0.000 0.000 0.248 166 V C 2.056 178.162 176.094 0.020 0.000 1.051 166 V CA 1.107 63.421 62.300 0.024 0.000 1.048 166 V CB -0.283 31.552 31.823 0.021 0.000 0.666 166 V HN 0.307 nan 8.190 nan 0.000 0.456 167 L N 0.106 121.334 121.223 0.009 0.000 2.044 167 L HA -0.081 4.259 4.340 0.000 0.000 0.205 167 L C 2.121 179.020 176.870 0.048 0.000 1.075 167 L CA 1.972 56.823 54.840 0.018 0.000 0.747 167 L CB -0.848 41.214 42.059 0.005 0.000 0.903 167 L HN 0.274 nan 8.230 nan 0.000 0.435 168 D N -0.663 119.788 120.400 0.085 0.000 2.144 168 D HA -0.155 4.485 4.640 0.000 0.000 0.199 168 D C 2.179 178.535 176.300 0.093 0.000 0.984 168 D CA 1.610 55.677 54.000 0.112 0.000 0.834 168 D CB -0.028 40.862 40.800 0.150 0.000 0.955 168 D HN 0.369 nan 8.370 nan 0.000 0.465 169 S N 0.514 116.275 115.700 0.101 0.000 2.387 169 S HA -0.054 4.416 4.470 0.000 0.000 0.226 169 S C 2.124 176.758 174.600 0.057 0.000 1.026 169 S CA 0.827 59.109 58.200 0.137 0.000 0.972 169 S CB -0.050 63.211 63.200 0.101 0.000 0.814 169 S HN 0.348 nan 8.310 nan 0.000 0.477 170 A N 1.989 124.810 122.820 0.001 0.000 1.933 170 A HA -0.133 4.187 4.320 0.000 0.000 0.218 170 A C 2.154 179.642 177.584 -0.160 0.000 1.175 170 A CA 1.380 53.383 52.037 -0.058 0.000 0.628 170 A CB -0.398 18.578 19.000 -0.040 0.000 0.814 170 A HN 0.419 nan 8.150 nan 0.000 0.444 171 R N -1.917 118.463 120.500 -0.199 0.000 2.066 171 R HA -0.033 4.307 4.340 0.000 0.000 0.232 171 R C 2.023 177.865 176.300 -0.762 0.000 1.131 171 R CA 1.360 57.123 56.100 -0.561 0.000 0.955 171 R CB -0.542 29.565 30.300 -0.321 0.000 0.851 171 R HN 0.492 nan 8.270 nan 0.000 0.432 172 F N 2.162 121.878 119.950 -0.389 0.000 2.091 172 F HA -0.191 4.336 4.527 0.000 0.000 0.299 172 F C 1.997 177.697 175.800 -0.167 0.000 1.103 172 F CA 1.609 59.509 58.000 -0.165 0.000 1.228 172 F CB -0.325 38.656 39.000 -0.031 0.000 0.984 172 F HN -0.129 nan 8.300 nan 0.000 0.477 173 R N -0.584 119.850 120.500 -0.110 0.000 2.075 173 R HA -0.169 4.171 4.340 0.000 0.000 0.232 173 R C 2.305 178.513 176.300 -0.152 0.000 1.126 173 R CA 1.451 57.442 56.100 -0.181 0.000 0.963 173 R CB -0.396 29.822 30.300 -0.136 0.000 0.858 173 R HN 0.084 nan 8.270 nan 0.000 0.435 174 R N 0.739 121.110 120.500 -0.215 0.000 2.081 174 R HA -0.063 4.277 4.340 0.000 0.000 0.235 174 R C 1.800 178.108 176.300 0.014 0.000 1.131 174 R CA 1.635 57.648 56.100 -0.146 0.000 0.960 174 R CB -0.586 29.589 30.300 -0.210 0.000 0.856 174 R HN 0.216 nan 8.270 nan 0.000 0.436 175 F N -0.336 119.644 119.950 0.050 0.000 2.134 175 F HA -0.140 4.387 4.527 0.000 0.000 0.299 175 F C 2.174 177.989 175.800 0.025 0.000 1.097 175 F CA 0.645 58.678 58.000 0.056 0.000 1.264 175 F CB -0.226 38.840 39.000 0.110 0.000 1.001 175 F HN -0.014 nan 8.300 nan 0.000 0.479 176 I N 0.262 120.924 120.570 0.153 0.000 2.202 176 I HA -0.280 3.891 4.170 0.000 0.000 0.242 176 I C 2.767 178.875 176.117 -0.015 0.000 1.091 176 I CA 1.054 62.367 61.300 0.022 0.000 1.368 176 I CB -0.680 37.241 38.000 -0.132 0.000 1.058 176 I HN 0.085 nan 8.210 nan 0.000 0.410 177 A N 0.641 123.442 122.820 -0.032 0.000 1.917 177 A HA -0.271 4.049 4.320 0.000 0.000 0.219 177 A C 1.938 179.524 177.584 0.004 0.000 1.182 177 A CA 2.254 54.269 52.037 -0.037 0.000 0.633 177 A CB -0.648 18.327 19.000 -0.042 0.000 0.819 177 A HN 0.367 nan 8.150 nan 0.000 0.448 178 D N -1.128 119.300 120.400 0.047 0.000 2.144 178 D HA -0.141 4.499 4.640 0.000 0.000 0.199 178 D C 2.095 178.422 176.300 0.045 0.000 0.984 178 D CA 1.732 55.765 54.000 0.056 0.000 0.834 178 D CB -0.325 40.532 40.800 0.095 0.000 0.955 178 D HN 0.576 nan 8.370 nan 0.000 0.465 179 Q N 0.493 120.323 119.800 0.050 0.000 2.079 179 Q HA -0.005 4.335 4.340 0.000 0.000 0.200 179 Q C 1.962 177.980 176.000 0.031 0.000 0.974 179 Q CA 1.082 56.910 55.803 0.041 0.000 0.840 179 Q CB -0.296 28.471 28.738 0.049 0.000 0.898 179 Q HN 0.283 nan 8.270 nan 0.000 0.430 180 L N 0.210 121.438 121.223 0.008 0.000 2.492 180 L HA 0.114 4.454 4.340 0.000 0.000 0.223 180 L C -0.120 176.762 176.870 0.019 0.000 1.132 180 L CA 0.381 55.225 54.840 0.007 0.000 0.850 180 L CB -0.271 41.741 42.059 -0.078 0.000 0.966 180 L HN 0.283 nan 8.230 nan 0.000 0.454 181 E N 0.867 121.075 120.200 0.013 0.000 2.271 181 E HA -0.194 4.156 4.350 0.000 0.000 0.223 181 E C -0.456 176.149 176.600 0.008 0.000 1.223 181 E CA 0.270 56.679 56.400 0.015 0.000 0.704 181 E CB -1.449 28.266 29.700 0.026 0.000 1.194 181 E HN 0.450 nan 8.360 nan 0.000 0.375 182 I N 0.028 120.591 120.570 -0.012 0.000 2.769 182 I HA 0.203 4.373 4.170 0.000 0.000 0.298 182 I C 0.507 176.605 176.117 -0.032 0.000 1.128 182 I CA -0.956 60.331 61.300 -0.023 0.000 1.031 182 I CB 2.023 39.991 38.000 -0.053 0.000 1.235 182 I HN 0.047 nan 8.210 nan 0.000 0.423 183 S N 5.953 121.637 115.700 -0.027 0.000 2.560 183 S HA 0.165 4.635 4.470 0.000 0.000 0.284 183 S C -1.274 173.298 174.600 -0.046 0.000 1.327 183 S CA -0.807 57.376 58.200 -0.030 0.000 1.055 183 S CB 0.712 63.898 63.200 -0.023 0.000 0.868 183 S HN 0.499 nan 8.310 nan 0.000 0.506 184 P HA -0.102 nan 4.420 nan 0.000 0.225 184 P C 1.236 178.501 177.300 -0.060 0.000 1.148 184 P CA 0.587 63.649 63.100 -0.063 0.000 0.779 184 P CB 0.072 31.736 31.700 -0.060 0.000 0.780 185 R N 1.534 122.007 120.500 -0.045 0.000 2.127 185 R HA -0.120 4.220 4.340 0.000 0.000 0.238 185 R C 1.311 177.585 176.300 -0.044 0.000 1.134 185 R CA 1.780 57.857 56.100 -0.038 0.000 0.975 185 R CB -1.357 28.926 30.300 -0.027 0.000 0.865 185 R HN 0.038 nan 8.270 nan 0.000 0.447 186 D N -0.250 120.120 120.400 -0.051 0.000 2.342 186 D HA 0.091 4.731 4.640 0.000 0.000 0.221 186 D C -0.296 175.949 176.300 -0.092 0.000 1.101 186 D CA 0.121 54.086 54.000 -0.058 0.000 0.837 186 D CB 0.322 41.095 40.800 -0.044 0.000 0.938 186 D HN 0.134 nan 8.370 nan 0.000 0.508 187 I N 1.473 121.979 120.570 -0.106 0.000 2.339 187 I HA 0.194 4.364 4.170 0.000 0.000 0.290 187 I C -0.071 175.967 176.117 -0.132 0.000 0.994 187 I CA -0.687 60.524 61.300 -0.149 0.000 1.191 187 I CB 1.438 39.334 38.000 -0.174 0.000 1.343 187 I HN -0.306 nan 8.210 nan 0.000 0.458 188 Q N 5.045 124.768 119.800 -0.128 0.000 2.400 188 Q HA 0.717 5.057 4.340 0.000 0.000 0.255 188 Q C -0.455 175.460 176.000 -0.141 0.000 1.008 188 Q CA -0.194 55.551 55.803 -0.096 0.000 0.841 188 Q CB 1.971 30.680 28.738 -0.050 0.000 1.220 188 Q HN 0.714 nan 8.270 nan 0.000 0.474 189 A N 2.151 124.863 122.820 -0.180 0.000 2.374 189 A HA 0.859 5.179 4.320 0.000 0.000 0.305 189 A C -0.689 176.892 177.584 -0.005 0.000 1.053 189 A CA -0.604 51.243 52.037 -0.318 0.000 0.726 189 A CB 1.385 19.851 19.000 -0.890 0.000 1.229 189 A HN 0.492 nan 8.150 nan 0.000 0.431 190 T N 1.372 116.043 114.554 0.195 0.000 2.861 190 T HA 0.588 4.938 4.350 0.000 0.000 0.287 190 T C -0.702 174.197 174.700 0.332 0.000 1.003 190 T CA -0.419 61.820 62.100 0.232 0.000 0.977 190 T CB 1.578 70.509 68.868 0.105 0.000 0.996 190 T HN 0.526 nan 8.240 nan 0.000 0.448 191 V N 4.562 124.610 119.914 0.223 0.000 2.459 191 V HA 0.676 4.796 4.120 0.000 0.000 0.295 191 V C 0.054 176.210 176.094 0.104 0.000 1.029 191 V CA -0.806 61.575 62.300 0.134 0.000 0.874 191 V CB 1.163 33.037 31.823 0.084 0.000 0.985 191 V HN 0.861 nan 8.190 nan 0.000 0.438 192 I N 1.291 121.920 120.570 0.098 0.000 3.294 192 I HA 1.089 5.259 4.170 0.000 0.000 0.311 192 I C 0.374 176.574 176.117 0.140 0.000 1.111 192 I CA -0.475 60.882 61.300 0.095 0.000 0.976 192 I CB 2.180 40.203 38.000 0.039 0.000 1.260 192 I HN 0.965 nan 8.210 nan 0.000 0.474 193 G N 1.063 109.964 108.800 0.167 0.000 2.627 193 G HA2 -0.121 3.839 3.960 0.000 0.000 0.214 193 G HA3 -0.121 3.839 3.960 0.000 0.000 0.214 193 G C -0.296 174.618 174.900 0.023 0.000 1.331 193 G CA -0.201 44.938 45.100 0.064 0.000 0.891 193 G HN 0.987 nan 8.290 nan 0.000 0.539 194 T N -0.672 113.866 114.554 -0.028 0.000 2.918 194 T HA 0.397 4.747 4.350 0.000 0.000 0.302 194 T C 0.630 175.376 174.700 0.076 0.000 1.045 194 T CA 0.530 62.641 62.100 0.018 0.000 1.114 194 T CB 0.366 69.224 68.868 -0.016 0.000 0.965 194 T HN 1.054 nan 8.240 nan 0.000 0.540 195 H N 2.444 121.514 119.070 0.001 0.000 3.092 195 H HA 0.532 5.088 4.556 0.000 0.000 0.263 195 H C 0.384 175.708 175.328 -0.007 0.000 1.611 195 H CA 0.856 56.911 56.048 0.012 0.000 1.457 195 H CB -0.789 28.988 29.762 0.024 0.000 1.731 195 H HN 0.806 nan 8.280 nan 0.000 0.532 196 G N 2.378 111.059 108.800 -0.198 0.000 2.490 196 G HA2 -0.020 3.941 3.960 0.000 0.000 0.308 196 G HA3 -0.020 3.941 3.960 0.000 0.000 0.308 196 G C -0.088 174.702 174.900 -0.182 0.000 1.286 196 G CA -0.447 44.512 45.100 -0.235 0.000 0.825 196 G HN 0.305 nan 8.290 nan 0.000 0.479 197 D N -0.459 119.806 120.400 -0.224 0.000 2.271 197 D HA -0.062 4.578 4.640 0.000 0.000 0.207 197 D C 1.264 177.402 176.300 -0.270 0.000 0.983 197 D CA 1.296 55.138 54.000 -0.264 0.000 0.878 197 D CB -0.001 40.579 40.800 -0.366 0.000 0.920 197 D HN 0.534 nan 8.370 nan 0.000 0.479 198 H N -0.570 118.457 119.070 -0.071 0.000 2.505 198 H HA 0.181 4.738 4.556 0.000 0.000 0.289 198 H C 0.765 176.060 175.328 -0.056 0.000 1.052 198 H CA -0.643 55.367 56.048 -0.063 0.000 1.156 198 H CB 0.016 29.733 29.762 -0.075 0.000 1.507 198 H HN 0.173 nan 8.280 nan 0.000 0.548 199 M N 0.125 119.746 119.600 0.034 0.000 2.245 199 M HA 0.062 4.542 4.480 0.000 0.000 0.312 199 M C -0.567 175.754 176.300 0.036 0.000 1.070 199 M CA 0.001 55.321 55.300 0.032 0.000 1.162 199 M CB 0.900 33.512 32.600 0.020 0.000 1.448 199 M HN 0.057 nan 8.290 nan 0.000 0.446 200 L N 3.763 125.021 121.223 0.057 0.000 2.324 200 L HA 0.602 4.942 4.340 0.000 0.000 0.274 200 L C -2.709 174.176 176.870 0.025 0.000 1.012 200 L CA -2.022 52.854 54.840 0.061 0.000 0.859 200 L CB 1.198 43.344 42.059 0.144 0.000 1.224 200 L HN 0.470 nan 8.230 nan 0.000 0.429 201 P HA 0.214 nan 4.420 nan 0.000 0.275 201 P C -0.548 176.788 177.300 0.059 0.000 1.276 201 P CA 0.076 63.002 63.100 -0.289 0.000 0.782 201 P CB 0.487 31.646 31.700 -0.902 0.000 0.851 202 L N 2.840 124.252 121.223 0.315 0.000 2.415 202 L HA 0.123 4.463 4.340 0.000 0.000 0.269 202 L C 1.713 178.833 176.870 0.417 0.000 1.244 202 L CA -0.196 54.859 54.840 0.358 0.000 1.113 202 L CB -0.346 41.955 42.059 0.404 0.000 1.352 202 L HN 0.421 nan 8.230 nan 0.000 0.433 203 A N 2.693 125.722 122.820 0.348 0.000 1.948 203 A HA -0.228 4.092 4.320 0.000 0.000 0.220 203 A C 2.425 180.096 177.584 0.146 0.000 1.177 203 A CA 1.673 53.894 52.037 0.306 0.000 0.636 203 A CB -0.371 18.765 19.000 0.226 0.000 0.815 203 A HN 0.767 nan 8.150 nan 0.000 0.449 204 R N -2.193 118.342 120.500 0.059 0.000 2.189 204 R HA -0.113 4.227 4.340 0.000 0.000 0.223 204 R C 0.821 177.019 176.300 -0.170 0.000 1.092 204 R CA 1.267 57.306 56.100 -0.102 0.000 0.989 204 R CB -0.237 29.921 30.300 -0.237 0.000 0.876 204 R HN 0.569 nan 8.270 nan 0.000 0.457 205 Y N -0.308 120.034 120.300 0.070 0.000 2.468 205 Y HA 0.185 4.735 4.550 0.000 0.000 0.268 205 Y C 0.069 175.971 175.900 0.003 0.000 1.177 205 Y CA -0.368 57.757 58.100 0.043 0.000 1.265 205 Y CB 0.682 39.175 38.460 0.054 0.000 1.103 205 Y HN -0.210 nan 8.280 nan 0.000 0.522 206 V N 1.921 121.889 119.914 0.089 0.000 2.521 206 V HA 0.201 4.321 4.120 0.000 0.000 0.286 206 V C 0.458 176.525 176.094 -0.046 0.000 1.034 206 V CA 0.042 62.310 62.300 -0.054 0.000 1.045 206 V CB 0.447 32.169 31.823 -0.167 0.000 0.974 206 V HN 0.383 nan 8.190 nan 0.000 0.480 207 T N 1.598 116.108 114.554 -0.073 0.000 2.906 207 T HA 0.631 4.981 4.350 0.000 0.000 0.295 207 T C 0.142 174.756 174.700 -0.143 0.000 1.075 207 T CA -0.637 61.426 62.100 -0.062 0.000 1.005 207 T CB 1.964 70.835 68.868 0.005 0.000 1.136 207 T HN 0.057 nan 8.240 nan 0.000 0.498 208 V N 0.659 120.473 119.914 -0.168 0.000 3.307 208 V HA 0.231 4.351 4.120 0.000 0.000 0.244 208 V C -1.261 174.804 176.094 -0.048 0.000 1.196 208 V CA -0.075 62.090 62.300 -0.225 0.000 1.132 208 V CB -0.890 30.597 31.823 -0.560 0.000 0.875 208 V HN 0.710 nan 8.190 nan 0.000 0.468 209 P HA 0.121 nan 4.420 nan 0.000 0.330 209 P C 0.868 178.284 177.300 0.194 0.000 1.377 209 P CA -0.054 63.116 63.100 0.116 0.000 0.793 209 P CB 0.137 31.883 31.700 0.077 0.000 1.813 210 R N -0.728 119.848 120.500 0.126 0.000 3.970 210 R HA -0.317 4.024 4.340 0.000 0.000 0.319 210 R C 1.673 178.035 176.300 0.104 0.000 0.815 210 R CA 2.547 58.704 56.100 0.095 0.000 1.791 210 R CB -2.051 28.281 30.300 0.053 0.000 2.091 210 R HN 0.559 nan 8.270 nan 0.000 0.505 211 E N -1.551 118.725 120.200 0.126 0.000 2.150 211 E HA -0.135 4.215 4.350 0.000 0.000 0.193 211 E C 1.585 178.162 176.600 -0.037 0.000 0.985 211 E CA 1.474 57.888 56.400 0.024 0.000 0.814 211 E CB -0.198 29.484 29.700 -0.029 0.000 0.752 211 E HN 0.379 nan 8.360 nan 0.000 0.466 212 F N 0.756 120.707 119.950 0.002 0.000 2.206 212 F HA -0.076 4.451 4.527 0.000 0.000 0.298 212 F C 2.162 177.966 175.800 0.006 0.000 1.090 212 F CA 0.736 58.738 58.000 0.003 0.000 1.323 212 F CB -0.263 38.738 39.000 0.002 0.000 1.028 212 F HN -0.040 nan 8.300 nan 0.000 0.492 213 I N 0.068 120.750 120.570 0.187 0.000 2.226 213 I HA -0.307 3.863 4.170 0.000 0.000 0.245 213 I C 2.173 178.325 176.117 0.059 0.000 1.100 213 I CA 1.437 62.802 61.300 0.108 0.000 1.374 213 I CB -0.474 37.580 38.000 0.090 0.000 1.057 213 I HN 0.068 nan 8.210 nan 0.000 0.413 214 K N 0.570 120.993 120.400 0.038 0.000 2.209 214 K HA -0.119 4.202 4.320 0.000 0.000 0.204 214 K C 1.632 178.227 176.600 -0.008 0.000 1.048 214 K CA 0.812 57.105 56.287 0.010 0.000 0.940 214 K CB -0.032 32.468 32.500 -0.001 0.000 0.729 214 K HN 0.161 nan 8.250 nan 0.000 0.451 215 K N 0.673 121.058 120.400 -0.025 0.000 2.444 215 K HA 0.064 4.384 4.320 0.000 0.000 0.193 215 K C 0.679 177.274 176.600 -0.007 0.000 1.024 215 K CA 0.452 56.712 56.287 -0.045 0.000 1.077 215 K CB 0.331 32.760 32.500 -0.118 0.000 0.833 215 K HN 0.344 nan 8.250 nan 0.000 0.517 219 M N 1.373 121.032 119.600 0.098 0.000 2.490 219 M HA 0.256 4.736 4.480 0.000 0.000 0.286 219 M C -1.358 174.982 176.300 0.068 0.000 1.185 219 M CA -0.282 55.064 55.300 0.078 0.000 0.912 219 M CB 2.156 34.805 32.600 0.080 0.000 1.744 219 M HN 0.097 nan 8.290 nan 0.000 0.494 220 T N -0.977 113.610 114.554 0.055 0.000 2.927 220 T HA 0.395 4.745 4.350 0.000 0.000 0.281 220 T C 0.685 175.416 174.700 0.052 0.000 0.998 220 T CA -0.621 61.507 62.100 0.048 0.000 1.019 220 T CB 1.569 70.460 68.868 0.037 0.000 1.061 220 T HN 0.712 nan 8.240 nan 0.000 0.518 221 E N 0.683 120.911 120.200 0.047 0.000 2.153 221 E HA -0.105 4.245 4.350 0.000 0.000 0.194 221 E C 2.264 178.893 176.600 0.048 0.000 0.988 221 E CA 1.468 57.898 56.400 0.049 0.000 0.811 221 E CB -0.681 29.043 29.700 0.041 0.000 0.746 221 E HN 0.818 nan 8.360 nan 0.000 0.466 222 A N 1.046 123.889 122.820 0.039 0.000 1.898 222 A HA -0.119 4.201 4.320 0.000 0.000 0.216 222 A C 1.661 179.268 177.584 0.038 0.000 1.181 222 A CA 0.993 53.050 52.037 0.034 0.000 0.620 222 A CB -0.187 18.828 19.000 0.025 0.000 0.819 222 A HN 0.085 nan 8.150 nan 0.000 0.442 226 A N 0.371 123.241 122.820 0.083 0.000 1.908 226 A HA -0.227 4.093 4.320 0.000 0.000 0.218 226 A C 2.030 179.643 177.584 0.048 0.000 1.181 226 A CA 2.168 54.242 52.037 0.062 0.000 0.627 226 A CB -0.662 18.364 19.000 0.044 0.000 0.818 226 A HN 0.674 nan 8.150 nan 0.000 0.445 227 E N -0.182 120.042 120.200 0.040 0.000 2.077 227 E HA -0.183 4.168 4.350 0.000 0.000 0.193 227 E C 1.841 178.451 176.600 0.018 0.000 0.989 227 E CA 1.380 57.788 56.400 0.014 0.000 0.800 227 E CB -0.246 29.455 29.700 0.000 0.000 0.746 227 E HN 0.661 nan 8.360 nan 0.000 0.452 228 I N 0.482 121.100 120.570 0.080 0.000 2.315 228 I HA -0.227 3.943 4.170 0.000 0.000 0.248 228 I C 2.326 178.553 176.117 0.183 0.000 1.117 228 I CA 0.499 61.901 61.300 0.171 0.000 1.404 228 I CB -0.015 38.171 38.000 0.310 0.000 1.071 228 I HN 0.075 nan 8.210 nan 0.000 0.419 229 V N 0.608 120.581 119.914 0.099 0.000 2.427 229 V HA -0.263 3.857 4.120 0.000 0.000 0.248 229 V C 2.493 178.553 176.094 -0.056 0.000 1.051 229 V CA 2.015 64.273 62.300 -0.069 0.000 1.048 229 V CB -0.491 31.305 31.823 -0.045 0.000 0.666 229 V HN 0.410 nan 8.190 nan 0.000 0.456 230 E N 0.533 120.727 120.200 -0.010 0.000 2.072 230 E HA -0.188 4.162 4.350 0.000 0.000 0.190 230 E C 2.354 178.951 176.600 -0.006 0.000 0.982 230 E CA 1.286 57.677 56.400 -0.015 0.000 0.803 230 E CB -0.305 29.387 29.700 -0.013 0.000 0.755 230 E HN 0.410 nan 8.360 nan 0.000 0.453 231 R N -0.600 119.893 120.500 -0.012 0.000 2.096 231 R HA -0.092 4.249 4.340 0.000 0.000 0.235 231 R C 1.949 178.346 176.300 0.161 0.000 1.127 231 R CA 1.779 57.853 56.100 -0.043 0.000 0.968 231 R CB -0.326 29.789 30.300 -0.308 0.000 0.861 231 R HN 0.211 nan 8.270 nan 0.000 0.440 232 T N 0.778 115.485 114.554 0.254 0.000 2.746 232 T HA -0.123 4.227 4.350 0.000 0.000 0.267 232 T C 1.550 176.313 174.700 0.106 0.000 1.039 232 T CA 1.485 63.741 62.100 0.260 0.000 1.142 232 T CB -0.019 68.850 68.868 0.002 0.000 0.866 232 T HN 0.338 nan 8.240 nan 0.000 0.444 233 K N 0.901 121.318 120.400 0.027 0.000 2.057 233 K HA -0.005 4.315 4.320 0.000 0.000 0.206 233 K C 2.148 178.763 176.600 0.024 0.000 1.050 233 K CA 1.061 57.346 56.287 -0.003 0.000 0.935 233 K CB -0.020 32.459 32.500 -0.035 0.000 0.715 233 K HN 0.242 nan 8.250 nan 0.000 0.439 234 K N 0.255 120.681 120.400 0.043 0.000 2.426 234 K HA 0.136 4.456 4.320 0.000 0.000 0.193 234 K C 1.843 178.494 176.600 0.085 0.000 1.028 234 K CA 0.328 56.648 56.287 0.055 0.000 1.047 234 K CB 0.349 32.864 32.500 0.026 0.000 0.821 234 K HN 0.089 nan 8.250 nan 0.000 0.513 235 A N 1.630 124.525 122.820 0.126 0.000 1.903 235 A HA -0.185 4.135 4.320 0.000 0.000 0.219 235 A C 2.373 180.014 177.584 0.095 0.000 1.191 235 A CA 2.196 54.327 52.037 0.157 0.000 0.638 235 A CB -1.336 17.816 19.000 0.252 0.000 0.823 235 A HN 0.424 nan 8.150 nan 0.000 0.451 236 G N -1.017 107.848 108.800 0.108 0.000 2.418 236 G HA2 0.020 3.980 3.960 0.000 0.000 0.217 236 G HA3 0.020 3.980 3.960 0.000 0.000 0.217 236 G C 1.496 176.319 174.900 -0.129 0.000 1.158 236 G CA 1.297 46.430 45.100 0.054 0.000 0.771 236 G HN 0.787 nan 8.290 nan 0.000 0.545 237 G N 0.283 109.113 108.800 0.050 0.000 2.421 237 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 237 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 237 G C 1.577 176.433 174.900 -0.074 0.000 1.143 237 G CA 1.167 46.272 45.100 0.008 0.000 0.784 237 G HN 0.479 nan 8.290 nan 0.000 0.541 238 E N 0.627 120.810 120.200 -0.028 0.000 2.047 238 E HA -0.037 4.313 4.350 0.000 0.000 0.191 238 E C 2.399 178.958 176.600 -0.069 0.000 0.987 238 E CA 0.736 57.117 56.400 -0.032 0.000 0.799 238 E CB -0.316 29.382 29.700 -0.004 0.000 0.752 238 E HN 0.478 nan 8.360 nan 0.000 0.449 239 I N -0.445 120.074 120.570 -0.085 0.000 2.286 239 I HA -0.232 3.938 4.170 0.000 0.000 0.248 239 I C 2.145 178.158 176.117 -0.173 0.000 1.115 239 I CA 0.559 61.799 61.300 -0.100 0.000 1.392 239 I CB -0.122 37.828 38.000 -0.083 0.000 1.065 239 I HN 0.051 nan 8.210 nan 0.000 0.418 240 V N 0.672 120.397 119.914 -0.314 0.000 2.343 240 V HA -0.241 3.879 4.120 0.000 0.000 0.247 240 V C 1.889 177.843 176.094 -0.233 0.000 1.051 240 V CA 1.267 63.316 62.300 -0.420 0.000 1.036 240 V CB -0.646 30.651 31.823 -0.877 0.000 0.654 240 V HN 0.402 nan 8.190 nan 0.000 0.451 241 R N 0.754 121.157 120.500 -0.161 0.000 4.432 241 R HA 0.048 4.389 4.340 0.000 0.000 0.165 241 R C 0.870 177.131 176.300 -0.063 0.000 1.929 241 R CA 0.665 56.717 56.100 -0.082 0.000 1.469 241 R CB -0.705 29.568 30.300 -0.045 0.000 1.368 241 R HN 0.480 nan 8.270 nan 0.000 0.811 242 G N 0.280 109.049 108.800 -0.052 0.000 3.873 242 G HA2 0.028 3.988 3.960 0.000 0.000 0.232 242 G HA3 0.028 3.988 3.960 0.000 0.000 0.232 242 G C -0.539 174.336 174.900 -0.043 0.000 1.097 242 G CA -0.098 44.976 45.100 -0.043 0.000 0.889 242 G HN 0.340 nan 8.290 nan 0.000 0.532 243 Q N 0.383 120.154 119.800 -0.048 0.000 2.567 243 Q HA 0.489 4.829 4.340 0.000 0.000 0.233 243 Q C 0.316 176.283 176.000 -0.056 0.000 0.833 243 Q CA 0.410 56.185 55.803 -0.047 0.000 0.844 243 Q CB 1.547 30.264 28.738 -0.034 0.000 1.423 243 Q HN 0.996 nan 8.270 nan 0.000 0.442 244 G N 1.923 110.678 108.800 -0.076 0.000 2.693 244 G HA2 -0.185 3.775 3.960 0.000 0.000 0.226 244 G HA3 -0.185 3.775 3.960 0.000 0.000 0.226 244 G C -0.427 174.401 174.900 -0.120 0.000 1.354 244 G CA -0.108 44.944 45.100 -0.080 0.000 0.873 244 G HN 0.941 nan 8.290 nan 0.000 0.562 245 S N -0.894 114.758 115.700 -0.079 0.000 2.811 245 S HA 0.925 5.396 4.470 0.000 0.000 0.311 245 S C 0.505 175.123 174.600 0.029 0.000 1.152 245 S CA 0.405 58.529 58.200 -0.127 0.000 0.864 245 S CB 1.251 64.341 63.200 -0.182 0.000 1.226 245 S HN 2.534 nan 8.310 nan 0.000 0.541 246 A N 0.339 123.150 122.820 -0.016 0.000 2.555 246 A HA 0.443 4.763 4.320 0.000 0.000 0.233 246 A C 0.159 177.797 177.584 0.090 0.000 1.060 246 A CA 0.487 52.520 52.037 -0.006 0.000 0.759 246 A CB -0.768 18.222 19.000 -0.017 0.000 0.995 246 A HN 1.546 nan 8.150 nan 0.000 0.506 247 Y N -1.824 118.400 120.300 -0.128 0.000 2.450 247 Y HA 0.219 4.769 4.550 0.000 0.000 0.279 247 Y C 1.416 177.218 175.900 -0.163 0.000 1.106 247 Y CA -0.107 57.885 58.100 -0.179 0.000 1.143 247 Y CB -0.383 37.910 38.460 -0.278 0.000 1.328 247 Y HN 0.491 nan 8.280 nan 0.000 0.553 248 Y N 1.620 121.767 120.300 -0.255 0.000 2.133 248 Y HA -0.032 4.518 4.550 0.000 0.000 0.287 248 Y C 2.810 178.689 175.900 -0.035 0.000 1.134 248 Y CA 1.706 59.736 58.100 -0.116 0.000 1.133 248 Y CB -0.349 37.987 38.460 -0.207 0.000 0.987 248 Y HN 0.279 nan 8.280 nan 0.000 0.502 249 A N -0.053 122.829 122.820 0.103 0.000 1.929 249 A HA -0.063 4.257 4.320 0.000 0.000 0.216 249 A C -0.378 177.237 177.584 0.052 0.000 1.176 249 A CA 1.220 53.294 52.037 0.063 0.000 0.628 249 A CB -1.696 17.324 19.000 0.032 0.000 0.816 249 A HN 0.258 nan 8.150 nan 0.000 0.444 250 P HA -0.124 nan 4.420 nan 0.000 0.215 250 P C 1.843 179.171 177.300 0.047 0.000 1.157 250 P CA 2.008 65.131 63.100 0.039 0.000 0.863 250 P CB -0.101 31.628 31.700 0.047 0.000 0.787 251 A N -0.608 122.255 122.820 0.073 0.000 1.883 251 A HA -0.200 4.120 4.320 0.000 0.000 0.217 251 A C 2.152 179.784 177.584 0.081 0.000 1.186 251 A CA 1.641 53.728 52.037 0.083 0.000 0.624 251 A CB -1.721 17.351 19.000 0.121 0.000 0.822 251 A HN 0.157 nan 8.150 nan 0.000 0.444 252 L N -0.115 121.161 121.223 0.088 0.000 2.093 252 L HA -0.067 4.273 4.340 0.000 0.000 0.208 252 L C 2.507 179.408 176.870 0.051 0.000 1.085 252 L CA 2.348 57.231 54.840 0.072 0.000 0.755 252 L CB -0.610 41.491 42.059 0.069 0.000 0.904 252 L HN 0.299 nan 8.230 nan 0.000 0.435 253 S N -0.230 115.496 115.700 0.042 0.000 2.356 253 S HA -0.153 4.317 4.470 0.000 0.000 0.223 253 S C 2.087 176.709 174.600 0.037 0.000 1.032 253 S CA 1.179 59.397 58.200 0.031 0.000 1.005 253 S CB -0.579 62.631 63.200 0.016 0.000 0.867 253 S HN 0.659 nan 8.310 nan 0.000 0.449 254 A N 1.408 124.248 122.820 0.034 0.000 1.930 254 A HA -0.003 4.317 4.320 0.000 0.000 0.217 254 A C 1.990 179.610 177.584 0.060 0.000 1.175 254 A CA 0.986 53.044 52.037 0.035 0.000 0.627 254 A CB -0.502 18.509 19.000 0.017 0.000 0.815 254 A HN 0.405 nan 8.150 nan 0.000 0.443 255 I N 0.078 120.685 120.570 0.062 0.000 2.439 255 I HA -0.132 4.038 4.170 0.000 0.000 0.251 255 I C 2.330 178.490 176.117 0.072 0.000 1.139 255 I CA 1.677 63.019 61.300 0.070 0.000 1.438 255 I CB -1.615 36.425 38.000 0.066 0.000 1.085 255 I HN 0.241 nan 8.210 nan 0.000 0.427 256 T N 0.868 115.459 114.554 0.061 0.000 2.821 256 T HA -0.149 4.201 4.350 0.000 0.000 0.267 256 T C 1.994 176.738 174.700 0.074 0.000 1.046 256 T CA 1.278 63.411 62.100 0.054 0.000 1.139 256 T CB -0.090 68.803 68.868 0.041 0.000 0.871 256 T HN 0.220 nan 8.240 nan 0.000 0.454 257 M N 0.810 120.468 119.600 0.096 0.000 2.099 257 M HA 0.002 4.482 4.480 0.000 0.000 0.262 257 M C 2.816 179.236 176.300 0.201 0.000 1.067 257 M CA 1.476 56.864 55.300 0.146 0.000 1.124 257 M CB -0.408 32.290 32.600 0.163 0.000 1.353 257 M HN 0.287 nan 8.290 nan 0.000 0.410 258 A N -0.171 122.765 122.820 0.193 0.000 1.902 258 A HA -0.258 4.062 4.320 0.000 0.000 0.217 258 A C 2.013 179.712 177.584 0.193 0.000 1.181 258 A CA 1.979 54.156 52.037 0.232 0.000 0.623 258 A CB -0.887 18.215 19.000 0.170 0.000 0.818 258 A HN 0.592 nan 8.150 nan 0.000 0.443 259 Q N -0.614 119.256 119.800 0.118 0.000 2.124 259 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 259 Q C 2.148 178.171 176.000 0.038 0.000 0.977 259 Q CA 1.534 57.379 55.803 0.071 0.000 0.850 259 Q CB -0.364 28.400 28.738 0.044 0.000 0.901 259 Q HN 0.606 nan 8.270 nan 0.000 0.429 260 A N 0.195 123.041 122.820 0.043 0.000 1.940 260 A HA -0.197 4.123 4.320 0.000 0.000 0.219 260 A C 1.802 179.357 177.584 -0.050 0.000 1.176 260 A CA 1.379 53.417 52.037 0.001 0.000 0.631 260 A CB -0.859 18.155 19.000 0.023 0.000 0.814 260 A HN 0.642 nan 8.150 nan 0.000 0.446 261 F N 0.351 120.187 119.950 -0.189 0.000 2.098 261 F HA -0.023 4.504 4.527 0.000 0.000 0.294 261 F C 1.883 177.573 175.800 -0.184 0.000 1.107 261 F CA 1.519 59.316 58.000 -0.337 0.000 1.234 261 F CB -0.379 38.229 39.000 -0.654 0.000 1.002 261 F HN 0.117 nan 8.300 nan 0.000 0.472 262 L N 0.409 121.564 121.223 -0.113 0.000 2.042 262 L HA -0.233 4.107 4.340 0.000 0.000 0.210 262 L C 1.845 178.584 176.870 -0.220 0.000 1.076 262 L CA 1.718 56.459 54.840 -0.164 0.000 0.749 262 L CB -0.627 41.461 42.059 0.049 0.000 0.893 262 L HN 0.127 nan 8.230 nan 0.000 0.432 263 K N -0.659 119.650 120.400 -0.152 0.000 2.397 263 K HA 0.032 4.352 4.320 0.000 0.000 0.202 263 K C -0.123 176.388 176.600 -0.148 0.000 1.022 263 K CA -0.022 56.191 56.287 -0.124 0.000 1.141 263 K CB 0.148 32.608 32.500 -0.067 0.000 0.857 263 K HN 0.032 nan 8.250 nan 0.000 0.514 264 D N 2.522 122.789 120.400 -0.222 0.000 2.735 264 D HA -0.177 4.463 4.640 0.000 0.000 0.235 264 D C 0.181 176.411 176.300 -0.117 0.000 1.175 264 D CA 0.718 54.597 54.000 -0.201 0.000 0.683 264 D CB -0.803 39.880 40.800 -0.195 0.000 1.008 264 D HN 0.411 nan 8.370 nan 0.000 0.416 265 E N 0.784 120.929 120.200 -0.091 0.000 2.230 265 E HA -0.019 4.331 4.350 0.000 0.000 0.192 265 E C 0.517 177.091 176.600 -0.042 0.000 0.987 265 E CA 0.467 56.834 56.400 -0.055 0.000 0.841 265 E CB 0.083 29.760 29.700 -0.038 0.000 0.783 265 E HN 0.451 nan 8.360 nan 0.000 0.481 266 K N 1.215 121.589 120.400 -0.044 0.000 3.239 266 K HA -0.144 4.176 4.320 0.000 0.000 0.270 266 K C -0.664 175.928 176.600 -0.012 0.000 1.049 266 K CA 0.192 56.463 56.287 -0.027 0.000 0.769 266 K CB -0.948 31.536 32.500 -0.028 0.000 1.305 266 K HN 0.014 nan 8.250 nan 0.000 0.469 267 R N 0.465 120.962 120.500 -0.005 0.000 2.457 267 R HA 0.310 4.650 4.340 0.000 0.000 0.284 267 R C 0.239 176.548 176.300 0.014 0.000 1.024 267 R CA -0.720 55.383 56.100 0.004 0.000 1.025 267 R CB 1.219 31.525 30.300 0.010 0.000 1.063 267 R HN 0.022 nan 8.270 nan 0.000 0.493 268 V N 5.422 125.342 119.914 0.011 0.000 2.372 268 V HA 0.211 4.332 4.120 0.000 0.000 0.261 268 V C 0.223 176.330 176.094 0.021 0.000 1.055 268 V CA -0.051 62.257 62.300 0.014 0.000 0.930 268 V CB 0.174 31.998 31.823 0.002 0.000 1.031 268 V HN 0.426 nan 8.190 nan 0.000 0.479 269 L N 7.866 129.111 121.223 0.036 0.000 2.442 269 L HA 0.414 4.754 4.340 0.000 0.000 0.261 269 L C -2.570 174.331 176.870 0.052 0.000 1.000 269 L CA -1.728 53.138 54.840 0.044 0.000 0.882 269 L CB 2.205 44.298 42.059 0.057 0.000 1.207 269 L HN 0.404 nan 8.230 nan 0.000 0.443 270 P HA 0.046 nan 4.420 nan 0.000 0.262 270 P C -0.688 176.643 177.300 0.052 0.000 1.182 270 P CA -0.126 63.001 63.100 0.045 0.000 0.761 270 P CB 0.416 32.141 31.700 0.042 0.000 0.795 271 C N -0.232 119.105 119.300 0.062 0.000 3.321 271 C HA 0.606 5.066 4.460 0.000 0.000 0.329 271 C C -0.021 175.020 174.990 0.086 0.000 1.394 271 C CA -0.943 58.113 59.018 0.064 0.000 1.291 271 C CB 1.225 29.011 27.740 0.077 0.000 1.606 271 C HN 0.427 nan 8.230 nan 0.000 0.463 272 S N 0.810 116.566 115.700 0.093 0.000 2.430 272 S HA 0.561 5.031 4.470 0.000 0.000 0.282 272 S C -0.020 174.755 174.600 0.292 0.000 1.186 272 S CA -0.069 58.227 58.200 0.160 0.000 1.060 272 S CB -0.686 62.594 63.200 0.132 0.000 0.966 272 S HN 1.788 nan 8.310 nan 0.000 0.501 273 V N 4.066 124.130 119.914 0.251 0.000 3.046 273 V HA 0.624 4.744 4.120 0.000 0.000 0.316 273 V C -0.692 175.272 176.094 -0.218 0.000 1.104 273 V CA -1.332 61.090 62.300 0.204 0.000 1.006 273 V CB 1.080 32.967 31.823 0.106 0.000 1.058 273 V HN 0.720 nan 8.190 nan 0.000 0.440 274 Y N 1.458 121.289 120.300 -0.781 0.000 2.465 274 Y HA 0.489 5.039 4.550 0.000 0.000 0.331 274 Y C 0.197 175.804 175.900 -0.488 0.000 1.102 274 Y CA -0.152 57.232 58.100 -1.192 0.000 1.358 274 Y CB 0.369 38.199 38.460 -1.050 0.000 1.213 274 Y HN 0.896 nan 8.280 nan 0.000 0.525 275 C N 6.365 125.091 119.300 -0.956 0.000 2.341 275 C HA 0.374 4.834 4.460 0.000 0.000 0.338 275 C C -0.493 174.083 174.990 -0.691 0.000 1.257 275 C CA -0.602 58.057 59.018 -0.599 0.000 1.883 275 C CB 0.511 28.018 27.740 -0.388 0.000 2.334 275 C HN 0.847 nan 8.230 nan 0.000 0.524 276 Q N 2.311 121.897 119.800 -0.356 0.000 3.394 276 Q HA 0.481 4.821 4.340 0.000 0.000 0.285 276 Q C 0.382 176.259 176.000 -0.204 0.000 0.866 276 Q CA 0.130 55.820 55.803 -0.188 0.000 0.844 276 Q CB 0.542 29.312 28.738 0.054 0.000 1.472 276 Q HN 1.136 nan 8.270 nan 0.000 0.401 277 G N 1.001 109.457 108.800 -0.572 0.000 2.284 277 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 277 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 277 G C -0.144 174.616 174.900 -0.233 0.000 1.009 277 G CA -0.237 44.627 45.100 -0.394 0.000 0.625 277 G HN 0.424 nan 8.290 nan 0.000 0.501 278 E N 0.175 120.276 120.200 -0.165 0.000 2.465 278 E HA 0.443 4.793 4.350 0.000 0.000 0.260 278 E C 0.502 177.129 176.600 0.044 0.000 0.980 278 E CA 0.101 56.447 56.400 -0.090 0.000 0.927 278 E CB -0.173 29.548 29.700 0.036 0.000 0.934 278 E HN 0.521 nan 8.360 nan 0.000 0.459 279 Y N 1.284 121.524 120.300 -0.100 0.000 4.324 279 Y HA -0.293 4.257 4.550 0.000 0.000 0.224 279 Y C 1.360 177.254 175.900 -0.010 0.000 1.113 279 Y CA 0.852 58.910 58.100 -0.070 0.000 1.887 279 Y CB -1.892 36.527 38.460 -0.068 0.000 1.602 279 Y HN 0.899 nan 8.280 nan 0.000 0.654 280 G N -0.316 108.490 108.800 0.009 0.000 2.168 280 G HA2 -0.317 3.644 3.960 0.000 0.000 0.257 280 G HA3 -0.317 3.644 3.960 0.000 0.000 0.257 280 G C 0.033 174.902 174.900 -0.050 0.000 0.997 280 G CA 0.402 45.504 45.100 0.002 0.000 0.708 280 G HN 0.508 nan 8.290 nan 0.000 0.520 281 L N 0.380 121.510 121.223 -0.156 0.000 2.343 281 L HA 0.682 5.022 4.340 0.000 0.000 0.275 281 L C 0.433 176.984 176.870 -0.532 0.000 1.056 281 L CA -1.069 53.664 54.840 -0.178 0.000 0.804 281 L CB 1.308 43.337 42.059 -0.051 0.000 1.203 281 L HN 0.145 nan 8.230 nan 0.000 0.440 282 H N 0.731 119.744 119.070 -0.095 0.000 2.851 282 H HA 0.246 4.802 4.556 0.000 0.000 0.372 282 H C -0.890 174.331 175.328 -0.180 0.000 1.158 282 H CA -0.734 55.225 56.048 -0.147 0.000 1.159 282 H CB 2.135 31.859 29.762 -0.064 0.000 1.757 282 H HN 0.664 nan 8.280 nan 0.000 0.546 286 F N 1.879 121.818 119.950 -0.018 0.000 2.495 286 F HA 0.915 5.442 4.527 0.000 0.000 0.327 286 F C -0.381 175.408 175.800 -0.018 0.000 1.103 286 F CA -0.644 57.353 58.000 -0.005 0.000 0.949 286 F CB 2.055 41.079 39.000 0.040 0.000 1.142 286 F HN 0.653 nan 8.300 nan 0.000 0.457 287 I N 0.403 121.053 120.570 0.134 0.000 2.908 287 I HA 0.563 4.733 4.170 0.000 0.000 0.300 287 I C -0.426 175.738 176.117 0.079 0.000 1.385 287 I CA -0.718 60.626 61.300 0.073 0.000 1.004 287 I CB 2.053 40.043 38.000 -0.016 0.000 1.309 287 I HN 0.617 nan 8.210 nan 0.000 0.449 288 G N 6.187 115.030 108.800 0.071 0.000 2.334 288 G HA2 0.482 4.442 3.960 0.000 0.000 0.261 288 G HA3 0.482 4.442 3.960 0.000 0.000 0.261 288 G C -0.962 173.966 174.900 0.046 0.000 1.257 288 G CA 0.034 45.176 45.100 0.070 0.000 0.935 288 G HN 0.501 nan 8.290 nan 0.000 0.480 289 L N 3.142 124.379 121.223 0.023 0.000 2.409 289 L HA 0.410 4.751 4.340 0.000 0.000 0.255 289 L C -2.480 174.397 176.870 0.010 0.000 1.027 289 L CA -2.411 52.407 54.840 -0.037 0.000 0.834 289 L CB 3.026 45.055 42.059 -0.050 0.000 1.426 289 L HN 0.267 nan 8.230 nan 0.000 0.411 290 P HA 0.329 nan 4.420 nan 0.000 0.271 290 P C -1.259 176.064 177.300 0.038 0.000 1.216 290 P CA -0.035 63.073 63.100 0.013 0.000 0.771 290 P CB 1.070 32.759 31.700 -0.018 0.000 0.864 291 A N 2.536 125.382 122.820 0.043 0.000 2.606 291 A HA 0.624 4.945 4.320 0.000 0.000 0.293 291 A C -1.381 176.233 177.584 0.051 0.000 1.082 291 A CA -0.572 51.499 52.037 0.057 0.000 0.685 291 A CB 1.183 20.233 19.000 0.083 0.000 1.284 291 A HN 0.267 nan 8.150 nan 0.000 0.408 292 V N 1.878 121.822 119.914 0.050 0.000 2.398 292 V HA 0.452 4.572 4.120 0.000 0.000 0.286 292 V C -0.403 175.721 176.094 0.050 0.000 1.026 292 V CA -0.179 62.144 62.300 0.038 0.000 0.868 292 V CB 1.211 33.047 31.823 0.021 0.000 0.982 292 V HN 0.645 nan 8.190 nan 0.000 0.443 293 I N 4.139 124.735 120.570 0.043 0.000 2.354 293 I HA 0.788 4.958 4.170 0.000 0.000 0.292 293 I C 0.696 176.798 176.117 -0.024 0.000 0.989 293 I CA -0.004 61.315 61.300 0.032 0.000 1.188 293 I CB 1.722 39.762 38.000 0.067 0.000 1.342 293 I HN 0.770 nan 8.210 nan 0.000 0.457 294 G N 2.814 111.578 108.800 -0.060 0.000 2.911 294 G HA2 0.414 4.374 3.960 0.000 0.000 0.299 294 G HA3 0.414 4.374 3.960 0.000 0.000 0.299 294 G C 0.624 175.395 174.900 -0.214 0.000 1.283 294 G CA -0.057 44.974 45.100 -0.114 0.000 0.805 294 G HN 0.619 nan 8.290 nan 0.000 0.548 295 G N -0.696 107.930 108.800 -0.289 0.000 2.535 295 G HA2 0.253 4.213 3.960 0.000 0.000 0.218 295 G HA3 0.253 4.213 3.960 0.000 0.000 0.218 295 G C 1.212 175.973 174.900 -0.232 0.000 1.122 295 G CA 1.462 46.280 45.100 -0.470 0.000 0.769 295 G HN 1.200 nan 8.290 nan 0.000 0.549 296 G N -0.721 108.044 108.800 -0.059 0.000 3.434 296 G HA2 0.476 4.436 3.960 0.000 0.000 0.258 296 G HA3 0.476 4.436 3.960 0.000 0.000 0.258 296 G C 1.031 176.020 174.900 0.148 0.000 1.128 296 G CA 0.466 45.602 45.100 0.061 0.000 0.792 296 G HN 1.026 nan 8.290 nan 0.000 0.539 297 G N 0.860 109.762 108.800 0.171 0.000 2.523 297 G HA2 -0.269 3.691 3.960 0.000 0.000 0.271 297 G HA3 -0.269 3.691 3.960 0.000 0.000 0.271 297 G C 0.060 175.040 174.900 0.133 0.000 1.146 297 G CA -0.034 45.124 45.100 0.097 0.000 0.961 297 G HN 0.385 nan 8.290 nan 0.000 0.549 298 I N 3.272 124.007 120.570 0.275 0.000 2.389 298 I HA 0.258 4.429 4.170 0.000 0.000 0.295 298 I C 1.122 177.314 176.117 0.126 0.000 1.117 298 I CA 0.248 61.669 61.300 0.203 0.000 1.317 298 I CB -0.329 37.801 38.000 0.217 0.000 1.431 298 I HN 0.501 nan 8.210 nan 0.000 0.521 302 V N 3.200 123.139 119.914 0.042 0.000 2.378 302 V HA 0.453 4.574 4.120 0.000 0.000 0.288 302 V C -0.170 175.952 176.094 0.047 0.000 1.016 302 V CA -0.489 61.846 62.300 0.058 0.000 0.840 302 V CB 1.316 33.177 31.823 0.064 0.000 0.994 302 V HN 0.618 nan 8.190 nan 0.000 0.431 303 I N 4.602 125.204 120.570 0.055 0.000 2.416 303 I HA 0.230 4.400 4.170 0.000 0.000 0.288 303 I C 0.464 176.616 176.117 0.059 0.000 1.051 303 I CA 0.092 61.407 61.300 0.025 0.000 1.375 303 I CB 0.715 38.714 38.000 -0.001 0.000 1.407 303 I HN 0.636 nan 8.210 nan 0.000 0.516 304 E N 7.657 127.804 120.200 -0.088 0.000 2.063 304 E HA 0.376 4.726 4.350 0.000 0.000 0.265 304 E C -0.880 175.562 176.600 -0.263 0.000 0.919 304 E CA -0.454 55.729 56.400 -0.361 0.000 0.756 304 E CB 1.129 30.562 29.700 -0.444 0.000 1.120 304 E HN 0.477 nan 8.360 nan 0.000 0.414 305 L N 2.245 123.382 121.223 -0.143 0.000 2.395 305 L HA 0.169 4.510 4.340 0.000 0.000 0.269 305 L C 0.724 177.572 176.870 -0.036 0.000 1.133 305 L CA -0.284 54.514 54.840 -0.069 0.000 0.812 305 L CB 0.549 42.558 42.059 -0.084 0.000 1.125 305 L HN 0.433 nan 8.230 nan 0.000 0.452 306 E N 3.681 123.916 120.200 0.057 0.000 1.852 306 E HA 0.181 4.531 4.350 0.000 0.000 0.276 306 E C -0.641 176.032 176.600 0.122 0.000 1.163 306 E CA -0.202 56.232 56.400 0.057 0.000 1.117 306 E CB 0.075 29.814 29.700 0.065 0.000 1.124 306 E HN 0.371 nan 8.360 nan 0.000 0.458 307 L N 2.108 123.390 121.223 0.099 0.000 2.456 307 L HA 0.065 4.406 4.340 0.000 0.000 0.272 307 L C 1.339 178.255 176.870 0.077 0.000 1.189 307 L CA -0.134 54.776 54.840 0.116 0.000 0.846 307 L CB 0.134 42.239 42.059 0.078 0.000 1.111 307 L HN 0.406 nan 8.230 nan 0.000 0.475 308 T N -2.587 112.011 114.554 0.072 0.000 2.788 308 T HA 0.021 4.371 4.350 0.000 0.000 0.287 308 T C 1.029 175.780 174.700 0.085 0.000 1.007 308 T CA -0.219 61.924 62.100 0.072 0.000 1.005 308 T CB 0.819 69.720 68.868 0.056 0.000 1.012 308 T HN 0.671 nan 8.240 nan 0.000 0.530 309 H N -0.092 118.999 119.070 0.036 0.000 2.352 309 H HA -0.097 4.459 4.556 0.000 0.000 0.299 309 H C 2.211 177.568 175.328 0.048 0.000 1.097 309 H CA 2.433 58.505 56.048 0.040 0.000 1.311 309 H CB -0.084 29.696 29.762 0.029 0.000 1.377 309 H HN 0.897 nan 8.280 nan 0.000 0.504 310 E N 0.223 120.478 120.200 0.091 0.000 2.077 310 E HA -0.220 4.131 4.350 0.000 0.000 0.193 310 E C 1.901 178.508 176.600 0.010 0.000 0.989 310 E CA 1.510 57.939 56.400 0.049 0.000 0.800 310 E CB -0.010 29.739 29.700 0.083 0.000 0.746 310 E HN 0.723 nan 8.360 nan 0.000 0.452 311 E N 0.181 120.402 120.200 0.034 0.000 2.107 311 E HA -0.174 4.176 4.350 0.000 0.000 0.191 311 E C 2.292 178.934 176.600 0.071 0.000 0.982 311 E CA 0.945 57.383 56.400 0.064 0.000 0.809 311 E CB 0.003 29.756 29.700 0.088 0.000 0.756 311 E HN 0.355 nan 8.360 nan 0.000 0.459 312 Q N 0.554 120.365 119.800 0.018 0.000 2.084 312 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 312 Q C 2.087 178.096 176.000 0.015 0.000 0.978 312 Q CA 0.997 56.824 55.803 0.040 0.000 0.844 312 Q CB 0.029 28.749 28.738 -0.030 0.000 0.898 312 Q HN 0.268 nan 8.270 nan 0.000 0.426 313 E N 0.193 120.323 120.200 -0.116 0.000 2.023 313 E HA -0.217 4.133 4.350 0.000 0.000 0.196 313 E C 2.195 178.773 176.600 -0.037 0.000 1.003 313 E CA 1.271 57.607 56.400 -0.107 0.000 0.809 313 E CB -0.383 29.241 29.700 -0.126 0.000 0.755 313 E HN 0.403 nan 8.360 nan 0.000 0.449 314 C N 0.515 119.816 119.300 0.002 0.000 2.413 314 C HA -0.165 4.295 4.460 0.000 0.000 0.276 314 C C 2.544 177.556 174.990 0.037 0.000 1.248 314 C CA 0.593 59.622 59.018 0.017 0.000 1.742 314 C CB -1.296 26.480 27.740 0.059 0.000 2.017 314 C HN 0.393 nan 8.230 nan 0.000 0.481 315 F N 1.594 121.513 119.950 -0.052 0.000 2.186 315 F HA -0.127 4.400 4.527 0.000 0.000 0.299 315 F C 2.599 178.359 175.800 -0.067 0.000 1.090 315 F CA 1.460 59.428 58.000 -0.054 0.000 1.307 315 F CB -0.284 38.694 39.000 -0.038 0.000 1.019 315 F HN 0.133 nan 8.300 nan 0.000 0.489 316 R N 0.302 120.783 120.500 -0.031 0.000 2.120 316 R HA -0.144 4.197 4.340 0.000 0.000 0.234 316 R C 2.112 178.289 176.300 -0.205 0.000 1.123 316 R CA 1.486 57.515 56.100 -0.117 0.000 0.975 316 R CB -0.354 29.925 30.300 -0.035 0.000 0.866 316 R HN 0.295 nan 8.270 nan 0.000 0.446 317 K N 0.011 120.279 120.400 -0.220 0.000 2.097 317 K HA -0.075 4.246 4.320 0.000 0.000 0.205 317 K C 2.288 178.684 176.600 -0.340 0.000 1.050 317 K CA 1.275 57.364 56.287 -0.331 0.000 0.938 317 K CB -0.116 32.100 32.500 -0.472 0.000 0.718 317 K HN -0.013 nan 8.250 nan 0.000 0.442 318 S N 0.376 115.894 115.700 -0.302 0.000 2.368 318 S HA -0.091 4.379 4.470 0.000 0.000 0.224 318 S C 1.935 176.352 174.600 -0.306 0.000 1.029 318 S CA 0.836 58.887 58.200 -0.247 0.000 0.988 318 S CB -0.050 62.977 63.200 -0.289 0.000 0.838 318 S HN 0.054 nan 8.310 nan 0.000 0.462 319 V N 2.204 121.847 119.914 -0.452 0.000 2.407 319 V HA -0.139 3.982 4.120 0.000 0.000 0.248 319 V C 2.123 178.105 176.094 -0.186 0.000 1.055 319 V CA 1.913 63.998 62.300 -0.360 0.000 1.049 319 V CB -0.611 30.983 31.823 -0.382 0.000 0.662 319 V HN 0.468 nan 8.190 nan 0.000 0.455 320 D N -0.021 120.279 120.400 -0.166 0.000 2.144 320 D HA -0.156 4.484 4.640 0.000 0.000 0.199 320 D C 1.867 178.125 176.300 -0.070 0.000 0.984 320 D CA 1.338 55.276 54.000 -0.103 0.000 0.834 320 D CB -0.240 40.497 40.800 -0.105 0.000 0.955 320 D HN 0.422 nan 8.370 nan 0.000 0.465 321 D N 0.204 120.564 120.400 -0.066 0.000 2.117 321 D HA -0.100 4.540 4.640 0.000 0.000 0.197 321 D C 2.310 178.595 176.300 -0.025 0.000 0.987 321 D CA 0.403 54.393 54.000 -0.017 0.000 0.829 321 D CB -0.199 40.621 40.800 0.033 0.000 0.961 321 D HN 0.082 nan 8.370 nan 0.000 0.460 322 V N 0.567 120.454 119.914 -0.045 0.000 2.358 322 V HA -0.187 3.933 4.120 0.000 0.000 0.246 322 V C 2.651 178.738 176.094 -0.012 0.000 1.047 322 V CA 0.947 63.232 62.300 -0.025 0.000 1.035 322 V CB -0.465 31.335 31.823 -0.037 0.000 0.658 322 V HN 0.053 nan 8.190 nan 0.000 0.452 323 V N 1.313 121.212 119.914 -0.026 0.000 2.287 323 V HA -0.256 3.864 4.120 0.000 0.000 0.248 323 V C 2.124 178.216 176.094 -0.003 0.000 1.053 323 V CA 2.105 64.398 62.300 -0.011 0.000 1.027 323 V CB -0.978 30.832 31.823 -0.021 0.000 0.646 323 V HN 0.884 nan 8.190 nan 0.000 0.447 324 E N 0.614 120.808 120.200 -0.010 0.000 2.385 324 E HA -0.140 4.210 4.350 0.000 0.000 0.201 324 E C 1.078 177.677 176.600 -0.001 0.000 1.250 324 E CA 0.366 56.763 56.400 -0.005 0.000 1.104 324 E CB -0.910 28.785 29.700 -0.009 0.000 1.174 324 E HN 0.487 nan 8.360 nan 0.000 0.461 325 N N 0.964 119.676 118.700 0.021 0.000 2.408 325 N HA -0.311 4.430 4.740 0.000 0.000 0.218 325 N C 0.853 176.379 175.510 0.026 0.000 1.018 325 N CA 2.044 55.114 53.050 0.034 0.000 1.198 325 N CB -0.378 38.139 38.487 0.050 0.000 1.142 325 N HN 0.356 nan 8.380 nan 0.000 0.723 326 K N 0.302 120.712 120.400 0.017 0.000 1.984 326 K HA 0.136 4.456 4.320 0.000 0.000 0.209 326 K C 2.128 178.733 176.600 0.008 0.000 1.046 326 K CA 1.185 57.479 56.287 0.012 0.000 0.934 326 K CB -0.739 31.765 32.500 0.006 0.000 0.717 326 K HN 0.226 nan 8.250 nan 0.000 0.438 327 S N 2.061 117.765 115.700 0.005 0.000 2.387 327 S HA -0.176 4.295 4.470 0.000 0.000 0.230 327 S C 1.942 176.544 174.600 0.003 0.000 1.035 327 S CA 1.201 59.402 58.200 0.002 0.000 1.014 327 S CB -0.373 62.827 63.200 0.000 0.000 0.836 327 S HN 0.183 nan 8.310 nan 0.000 0.466 328 L N 1.943 123.171 121.223 0.010 0.000 1.989 328 L HA -0.062 4.278 4.340 0.000 0.000 0.211 328 L C 2.439 179.314 176.870 0.007 0.000 1.071 328 L CA 2.017 56.864 54.840 0.011 0.000 0.749 328 L CB -1.081 40.992 42.059 0.023 0.000 0.890 328 L HN 0.251 nan 8.230 nan 0.000 0.431 329 A N -0.287 122.540 122.820 0.011 0.000 1.902 329 A HA -0.031 4.289 4.320 0.000 0.000 0.217 329 A C 1.964 179.548 177.584 0.001 0.000 1.181 329 A CA 1.263 53.305 52.037 0.009 0.000 0.623 329 A CB -1.271 17.738 19.000 0.014 0.000 0.818 329 A HN 0.546 nan 8.150 nan 0.000 0.443 330 A N -0.390 122.429 122.820 -0.001 0.000 2.626 330 A HA 0.508 4.829 4.320 0.000 0.000 0.238 330 A C 0.271 177.849 177.584 -0.011 0.000 1.641 330 A CA 0.302 52.335 52.037 -0.006 0.000 1.449 330 A CB -0.938 18.059 19.000 -0.006 0.000 0.888 330 A HN 0.437 nan 8.150 nan 0.000 0.628 331 L N 0.000 121.216 121.223 -0.012 0.000 2.949 331 L HA 0.000 4.340 4.340 0.000 0.000 0.249 331 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 331 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 331 L HN 0.000 nan 8.230 nan 0.000 0.502