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 3nzr_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLKANFYKNR VCLNVLAGSV DNAADIYDAA EGHVLVGVLS KNYPDVDTAV DATA SEQUENCE EDXKKYSEVT NNAVSVGLGA GDPNQSXXVS LISQHVQPQH INQVFTGVAT DATA SEQUENCE SRALAGQDKS IVNGLISPTG TVGXVKISTG PLSSRSEDAI VPVETAIAXL DATA SEQUENCE KDXGGSSVKY FPXGGLETRE EFACVAKACA DKDFWLEPTG GIDLENYEEI DATA SEQUENCE XQIALDAGVS KIIPHIYSSI IDKATGNTRP EDVKTLLDXT KKLLL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.629 174.600 0.049 0.000 1.055 2 S CA 0.000 58.223 58.200 0.038 0.000 1.107 2 S CB 0.000 63.218 63.200 0.030 0.000 0.593 3 L N 1.619 122.878 121.223 0.060 0.000 2.693 3 L HA 0.475 4.816 4.340 0.002 0.000 0.235 3 L C 0.818 177.751 176.870 0.105 0.000 1.127 3 L CA -0.007 54.877 54.840 0.073 0.000 0.914 3 L CB 0.176 42.273 42.059 0.065 0.000 1.193 3 L HN 0.297 nan 8.230 nan 0.000 0.502 4 K N 1.871 122.337 120.400 0.109 0.000 2.316 4 K HA 0.546 4.867 4.320 0.002 0.000 0.267 4 K C -0.129 176.559 176.600 0.147 0.000 1.025 4 K CA -0.404 55.971 56.287 0.146 0.000 0.896 4 K CB 1.476 34.055 32.500 0.131 0.000 1.124 4 K HN 0.038 nan 8.250 nan 0.000 0.451 5 A N 3.445 126.366 122.820 0.167 0.000 2.477 5 A HA 0.015 4.337 4.320 0.002 0.000 0.246 5 A C 0.113 177.750 177.584 0.088 0.000 1.078 5 A CA -0.182 51.891 52.037 0.060 0.000 0.770 5 A CB -0.001 18.947 19.000 -0.088 0.000 1.011 5 A HN 0.796 nan 8.150 nan 0.000 0.494 6 N N 2.392 121.123 118.700 0.052 0.000 2.605 6 N HA 0.231 4.973 4.740 0.002 0.000 0.258 6 N C -1.096 174.522 175.510 0.179 0.000 1.156 6 N CA 0.093 53.235 53.050 0.153 0.000 1.008 6 N CB -0.786 37.785 38.487 0.140 0.000 1.354 6 N HN 0.435 nan 8.380 nan 0.000 0.509 7 F N 2.094 122.086 119.950 0.070 0.000 2.429 7 F HA 0.136 4.664 4.527 0.001 0.000 0.348 7 F C 0.504 176.269 175.800 -0.058 0.000 1.109 7 F CA -0.659 57.341 58.000 -0.001 0.000 1.232 7 F CB 0.454 39.381 39.000 -0.121 0.000 1.157 7 F HN 0.327 nan 8.300 nan 0.000 0.564 8 Y N 3.899 124.104 120.300 -0.159 0.000 2.365 8 Y HA 0.196 4.752 4.550 0.011 0.000 0.340 8 Y C 0.542 176.321 175.900 -0.202 0.000 1.016 8 Y CA -1.412 56.364 58.100 -0.539 0.000 1.196 8 Y CB 0.231 38.274 38.460 -0.695 0.000 1.167 8 Y HN 0.685 nan 8.280 nan 0.000 0.509 9 K N 4.901 124.859 120.400 -0.737 0.000 3.012 9 K HA -0.357 3.964 4.320 0.002 0.000 0.259 9 K C 0.003 176.441 176.600 -0.271 0.000 0.989 9 K CA 0.943 56.911 56.287 -0.533 0.000 0.728 9 K CB -1.164 30.912 32.500 -0.707 0.000 1.260 9 K HN 0.937 nan 8.250 nan 0.000 0.480 10 N N -0.826 117.778 118.700 -0.160 0.000 2.666 10 N HA -0.272 4.470 4.740 0.002 0.000 0.248 10 N C 0.538 175.892 175.510 -0.260 0.000 1.118 10 N CA 1.572 54.517 53.050 -0.176 0.000 0.722 10 N CB -0.410 37.960 38.487 -0.196 0.000 1.050 10 N HN 0.505 nan 8.380 nan 0.000 0.550 11 R N -1.187 119.241 120.500 -0.120 0.000 2.320 11 R HA 0.271 4.612 4.340 0.002 0.000 0.193 11 R C 0.080 176.434 176.300 0.089 0.000 0.885 11 R CA 0.475 56.517 56.100 -0.098 0.000 1.085 11 R CB 0.899 31.150 30.300 -0.083 0.000 1.253 11 R HN 0.014 nan 8.270 nan 0.000 0.636 12 V N 0.791 120.844 119.914 0.231 0.000 2.638 12 V HA 0.333 4.455 4.120 0.002 0.000 0.306 12 V C -0.932 175.258 176.094 0.161 0.000 1.052 12 V CA -1.027 61.417 62.300 0.240 0.000 0.885 12 V CB 2.429 34.357 31.823 0.176 0.000 0.999 12 V HN 0.247 nan 8.190 nan 0.000 0.424 13 C N 6.707 125.986 119.300 -0.035 0.000 2.446 13 C HA 0.661 5.122 4.460 0.002 0.000 0.329 13 C C -0.361 174.516 174.990 -0.189 0.000 1.166 13 C CA -0.598 58.243 59.018 -0.296 0.000 1.341 13 C CB -0.078 27.085 27.740 -0.961 0.000 1.970 13 C HN 0.896 nan 8.230 nan 0.000 0.452 14 L N 5.354 126.504 121.223 -0.121 0.000 2.417 14 L HA 0.390 4.731 4.340 0.002 0.000 0.268 14 L C 0.314 177.065 176.870 -0.198 0.000 1.158 14 L CA 0.172 54.947 54.840 -0.109 0.000 0.819 14 L CB 0.464 42.474 42.059 -0.083 0.000 1.112 14 L HN 0.682 nan 8.230 nan 0.000 0.458 15 N N 2.251 120.797 118.700 -0.256 0.000 2.483 15 N HA 0.475 5.216 4.740 0.002 0.000 0.267 15 N C -1.198 174.225 175.510 -0.145 0.000 0.998 15 N CA -0.300 52.548 53.050 -0.336 0.000 0.918 15 N CB 1.698 39.709 38.487 -0.794 0.000 1.215 15 N HN 0.386 nan 8.380 nan 0.000 0.500 16 V N 1.082 120.974 119.914 -0.036 0.000 3.074 16 V HA 0.662 4.783 4.120 0.002 0.000 0.314 16 V C -0.177 175.957 176.094 0.066 0.000 1.117 16 V CA -0.996 61.354 62.300 0.083 0.000 1.014 16 V CB 1.786 33.626 31.823 0.028 0.000 1.057 16 V HN 0.341 nan 8.190 nan 0.000 0.438 17 L N 2.328 123.582 121.223 0.052 0.000 2.375 17 L HA 0.794 5.135 4.340 0.002 0.000 0.271 17 L C 0.576 177.436 176.870 -0.015 0.000 1.107 17 L CA -0.322 54.482 54.840 -0.059 0.000 0.806 17 L CB 1.495 43.445 42.059 -0.182 0.000 1.146 17 L HN 0.995 nan 8.230 nan 0.000 0.447 18 A N 1.210 124.024 122.820 -0.010 0.000 2.317 18 A HA 0.568 4.890 4.320 0.002 0.000 0.327 18 A C 0.846 178.477 177.584 0.079 0.000 1.178 18 A CA -0.091 51.992 52.037 0.077 0.000 0.817 18 A CB 1.290 20.414 19.000 0.207 0.000 1.189 18 A HN 0.910 nan 8.150 nan 0.000 0.489 19 G N 0.633 109.480 108.800 0.079 0.000 2.511 19 G HA2 0.346 4.308 3.960 0.002 0.000 0.217 19 G HA3 0.346 4.308 3.960 0.002 0.000 0.217 19 G C 0.526 175.488 174.900 0.104 0.000 1.133 19 G CA 1.128 46.264 45.100 0.059 0.000 0.792 19 G HN 1.726 nan 8.290 nan 0.000 0.539 20 S N -2.691 113.107 115.700 0.163 0.000 2.627 20 S HA 0.241 4.712 4.470 0.002 0.000 0.268 20 S C 0.503 175.074 174.600 -0.049 0.000 1.130 20 S CA -0.057 58.202 58.200 0.098 0.000 0.819 20 S CB 1.220 64.428 63.200 0.013 0.000 1.100 20 S HN -0.005 nan 8.310 nan 0.000 0.465 21 V N 1.151 120.843 119.914 -0.370 0.000 2.255 21 V HA -0.174 3.948 4.120 0.002 0.000 0.247 21 V C 2.482 178.437 176.094 -0.231 0.000 1.051 21 V CA 2.705 64.667 62.300 -0.563 0.000 1.018 21 V CB -1.186 30.329 31.823 -0.513 0.000 0.641 21 V HN 1.089 nan 8.190 nan 0.000 0.445 22 D N 0.273 120.591 120.400 -0.137 0.000 2.149 22 D HA -0.265 4.376 4.640 0.002 0.000 0.194 22 D C 1.958 178.238 176.300 -0.034 0.000 1.001 22 D CA 1.869 55.826 54.000 -0.071 0.000 0.849 22 D CB -0.268 40.502 40.800 -0.049 0.000 0.939 22 D HN 0.419 nan 8.370 nan 0.000 0.449 23 N N -0.502 118.190 118.700 -0.013 0.000 2.166 23 N HA -0.096 4.645 4.740 0.002 0.000 0.186 23 N C 1.510 177.045 175.510 0.042 0.000 1.019 23 N CA 1.559 54.622 53.050 0.020 0.000 0.856 23 N CB -0.416 38.096 38.487 0.041 0.000 0.993 23 N HN 0.264 nan 8.380 nan 0.000 0.426 24 A N 0.156 123.007 122.820 0.052 0.000 1.930 24 A HA 0.153 4.474 4.320 0.002 0.000 0.217 24 A C 2.338 179.953 177.584 0.052 0.000 1.175 24 A CA 1.618 53.707 52.037 0.087 0.000 0.627 24 A CB -1.061 18.037 19.000 0.163 0.000 0.815 24 A HN 0.392 nan 8.150 nan 0.000 0.443 25 A N 0.452 123.275 122.820 0.005 0.000 1.883 25 A HA -0.222 4.099 4.320 0.002 0.000 0.217 25 A C 1.765 179.390 177.584 0.068 0.000 1.186 25 A CA 1.981 54.032 52.037 0.023 0.000 0.624 25 A CB -0.610 18.381 19.000 -0.014 0.000 0.822 25 A HN 0.470 nan 8.150 nan 0.000 0.444 26 D N -0.090 120.333 120.400 0.039 0.000 2.117 26 D HA -0.090 4.552 4.640 0.002 0.000 0.198 26 D C 1.881 178.202 176.300 0.035 0.000 0.982 26 D CA 1.038 55.056 54.000 0.030 0.000 0.828 26 D CB -0.411 40.396 40.800 0.011 0.000 0.967 26 D HN 0.517 nan 8.370 nan 0.000 0.464 27 I N 0.174 120.774 120.570 0.050 0.000 2.151 27 I HA -0.329 3.842 4.170 0.002 0.000 0.243 27 I C 2.351 178.505 176.117 0.061 0.000 1.080 27 I CA 1.152 62.480 61.300 0.045 0.000 1.339 27 I CB -0.232 37.803 38.000 0.059 0.000 1.039 27 I HN 0.003 nan 8.210 nan 0.000 0.409 28 Y N 1.423 121.698 120.300 -0.042 0.000 2.293 28 Y HA -0.251 4.302 4.550 0.005 0.000 0.291 28 Y C 1.943 177.799 175.900 -0.073 0.000 1.137 28 Y CA 1.698 59.763 58.100 -0.059 0.000 1.202 28 Y CB -0.271 38.162 38.460 -0.045 0.000 0.990 28 Y HN 0.209 nan 8.280 nan 0.000 0.537 29 D N -0.353 120.041 120.400 -0.011 0.000 2.084 29 D HA -0.150 4.491 4.640 0.002 0.000 0.196 29 D C 2.316 178.542 176.300 -0.124 0.000 0.985 29 D CA 1.657 55.603 54.000 -0.090 0.000 0.826 29 D CB -0.289 40.499 40.800 -0.020 0.000 0.978 29 D HN 0.385 nan 8.370 nan 0.000 0.456 30 A N 0.575 123.348 122.820 -0.078 0.000 1.917 30 A HA -0.141 4.180 4.320 0.002 0.000 0.219 30 A C 2.126 179.642 177.584 -0.114 0.000 1.182 30 A CA 2.149 54.138 52.037 -0.080 0.000 0.633 30 A CB -0.788 18.180 19.000 -0.055 0.000 0.819 30 A HN 0.280 nan 8.150 nan 0.000 0.448 31 A N -1.525 121.208 122.820 -0.145 0.000 2.251 31 A HA 0.341 4.662 4.320 0.002 0.000 0.209 31 A C 0.592 178.019 177.584 -0.262 0.000 1.187 31 A CA 0.756 52.695 52.037 -0.163 0.000 0.823 31 A CB -0.404 18.517 19.000 -0.132 0.000 0.846 31 A HN 0.578 nan 8.150 nan 0.000 0.486 32 E N -2.127 117.871 120.200 -0.335 0.000 2.297 32 E HA -0.253 4.099 4.350 0.002 0.000 0.228 32 E C 0.975 177.111 176.600 -0.773 0.000 1.213 32 E CA 0.486 56.621 56.400 -0.442 0.000 0.712 32 E CB -1.938 27.598 29.700 -0.273 0.000 1.202 32 E HN 1.416 nan 8.360 nan 0.000 0.376 33 G N 0.137 108.386 108.800 -0.918 0.000 2.320 33 G HA2 -0.366 3.595 3.960 0.002 0.000 0.242 33 G HA3 -0.366 3.595 3.960 0.002 0.000 0.242 33 G C 0.205 174.808 174.900 -0.496 0.000 1.033 33 G CA 0.336 44.877 45.100 -0.931 0.000 0.620 33 G HN 0.507 nan 8.290 nan 0.000 0.517 34 H N 0.383 119.349 119.070 -0.173 0.000 2.983 34 H HA 0.576 5.131 4.556 -0.001 0.000 0.222 34 H C 0.190 175.438 175.328 -0.133 0.000 1.828 34 H CA 0.859 56.840 56.048 -0.112 0.000 1.309 34 H CB -0.337 29.393 29.762 -0.053 0.000 1.644 34 H HN 0.439 nan 8.280 nan 0.000 0.561 35 V N 1.392 121.273 119.914 -0.055 0.000 3.147 35 V HA 0.396 4.518 4.120 0.002 0.000 0.306 35 V C -1.415 174.644 176.094 -0.060 0.000 1.209 35 V CA -0.928 61.334 62.300 -0.062 0.000 1.023 35 V CB 3.225 35.038 31.823 -0.017 0.000 1.059 35 V HN 0.300 nan 8.190 nan 0.000 0.435 36 L N 4.840 125.989 121.223 -0.124 0.000 2.356 36 L HA 0.650 4.991 4.340 0.002 0.000 0.277 36 L C -0.832 175.987 176.870 -0.085 0.000 0.996 36 L CA -0.851 53.914 54.840 -0.124 0.000 0.822 36 L CB 2.053 43.948 42.059 -0.275 0.000 1.256 36 L HN 0.429 nan 8.230 nan 0.000 0.413 37 V N 2.146 122.042 119.914 -0.030 0.000 2.383 37 V HA 0.433 4.555 4.120 0.002 0.000 0.275 37 V C 0.766 176.832 176.094 -0.047 0.000 1.036 37 V CA -0.588 61.703 62.300 -0.015 0.000 0.889 37 V CB 1.289 33.136 31.823 0.040 0.000 0.985 37 V HN 0.855 nan 8.190 nan 0.000 0.459 38 G N 3.992 112.759 108.800 -0.055 0.000 2.355 38 G HA2 0.501 4.462 3.960 0.002 0.000 0.276 38 G HA3 0.501 4.462 3.960 0.002 0.000 0.276 38 G C -0.659 174.151 174.900 -0.151 0.000 1.198 38 G CA -0.168 44.889 45.100 -0.072 0.000 0.876 38 G HN 0.568 nan 8.290 nan 0.000 0.478 39 V N 4.035 123.845 119.914 -0.173 0.000 2.487 39 V HA 0.367 4.489 4.120 0.002 0.000 0.298 39 V C 0.166 176.216 176.094 -0.073 0.000 1.028 39 V CA -0.721 61.445 62.300 -0.223 0.000 0.860 39 V CB 1.623 33.206 31.823 -0.401 0.000 0.991 39 V HN 0.601 nan 8.190 nan 0.000 0.427 40 L N 3.750 124.954 121.223 -0.033 0.000 2.292 40 L HA 0.311 4.652 4.340 0.002 0.000 0.284 40 L C 1.708 178.650 176.870 0.121 0.000 1.065 40 L CA -0.144 54.694 54.840 -0.002 0.000 0.806 40 L CB 1.741 43.760 42.059 -0.067 0.000 1.175 40 L HN 0.890 nan 8.230 nan 0.000 0.431 41 S N 1.763 117.526 115.700 0.105 0.000 2.382 41 S HA -0.211 4.261 4.470 0.002 0.000 0.228 41 S C 1.690 176.383 174.600 0.154 0.000 1.027 41 S CA 0.928 59.226 58.200 0.162 0.000 0.991 41 S CB -0.181 63.067 63.200 0.080 0.000 0.823 41 S HN 0.691 nan 8.310 nan 0.000 0.469 42 K N 1.294 121.726 120.400 0.054 0.000 2.360 42 K HA 0.044 4.365 4.320 0.002 0.000 0.201 42 K C 0.843 177.409 176.600 -0.056 0.000 1.046 42 K CA 0.956 57.247 56.287 0.007 0.000 0.945 42 K CB -0.210 32.282 32.500 -0.015 0.000 0.750 42 K HN 0.329 nan 8.250 nan 0.000 0.464 43 N N -0.051 118.564 118.700 -0.142 0.000 2.449 43 N HA -0.023 4.718 4.740 0.002 0.000 0.191 43 N C -0.884 174.244 175.510 -0.636 0.000 1.161 43 N CA 0.592 53.409 53.050 -0.388 0.000 0.863 43 N CB 0.246 38.419 38.487 -0.523 0.000 0.980 43 N HN 0.118 nan 8.380 nan 0.000 0.458 44 Y N -0.622 119.671 120.300 -0.012 0.000 2.545 44 Y HA 0.364 4.915 4.550 0.002 0.000 0.348 44 Y C -1.526 174.372 175.900 -0.003 0.000 1.002 44 Y CA -1.886 56.211 58.100 -0.005 0.000 1.039 44 Y CB 1.577 40.034 38.460 -0.005 0.000 1.271 44 Y HN -0.173 nan 8.280 nan 0.000 0.467 45 P HA 0.046 nan 4.420 nan 0.000 0.230 45 P C -0.703 176.642 177.300 0.074 0.000 1.168 45 P CA 1.091 64.239 63.100 0.081 0.000 0.793 45 P CB 0.740 32.476 31.700 0.059 0.000 0.851 46 D N -2.741 117.713 120.400 0.090 0.000 2.692 46 D HA 0.019 4.660 4.640 0.002 0.000 0.290 46 D C 0.734 177.054 176.300 0.033 0.000 1.281 46 D CA -0.799 53.232 54.000 0.052 0.000 0.804 46 D CB 0.824 41.642 40.800 0.029 0.000 1.331 46 D HN -0.310 nan 8.370 nan 0.000 0.432 47 V N 0.599 120.521 119.914 0.013 0.000 2.261 47 V HA -0.203 3.919 4.120 0.002 0.000 0.246 47 V C 1.637 177.697 176.094 -0.056 0.000 1.047 47 V CA 2.333 64.629 62.300 -0.006 0.000 1.015 47 V CB -0.703 31.134 31.823 0.024 0.000 0.642 47 V HN 0.587 nan 8.190 nan 0.000 0.446 48 D N -0.021 120.341 120.400 -0.063 0.000 2.149 48 D HA -0.143 4.498 4.640 0.002 0.000 0.198 48 D C 2.271 178.517 176.300 -0.090 0.000 0.990 48 D CA 1.885 55.827 54.000 -0.096 0.000 0.839 48 D CB -0.469 40.281 40.800 -0.083 0.000 0.948 48 D HN 0.423 nan 8.370 nan 0.000 0.460 49 T N 0.377 114.897 114.554 -0.056 0.000 2.821 49 T HA -0.064 4.287 4.350 0.002 0.000 0.267 49 T C 2.011 176.580 174.700 -0.217 0.000 1.046 49 T CA 1.346 63.424 62.100 -0.036 0.000 1.139 49 T CB -0.214 68.705 68.868 0.084 0.000 0.871 49 T HN 0.202 nan 8.240 nan 0.000 0.454 50 A N 0.977 123.572 122.820 -0.374 0.000 1.930 50 A HA 0.004 4.326 4.320 0.002 0.000 0.217 50 A C 2.570 179.863 177.584 -0.484 0.000 1.175 50 A CA 1.070 52.579 52.037 -0.880 0.000 0.627 50 A CB -0.945 17.694 19.000 -0.602 0.000 0.815 50 A HN 0.337 nan 8.150 nan 0.000 0.443 51 V N -0.043 119.724 119.914 -0.244 0.000 2.261 51 V HA -0.292 3.830 4.120 0.002 0.000 0.246 51 V C 2.529 178.555 176.094 -0.114 0.000 1.047 51 V CA 2.412 64.632 62.300 -0.134 0.000 1.015 51 V CB -0.733 31.035 31.823 -0.092 0.000 0.642 51 V HN 0.751 nan 8.190 nan 0.000 0.446 52 E N -0.220 119.914 120.200 -0.111 0.000 2.085 52 E HA -0.195 4.156 4.350 0.002 0.000 0.194 52 E C 1.109 177.686 176.600 -0.038 0.000 0.994 52 E CA 1.099 57.461 56.400 -0.063 0.000 0.801 52 E CB -0.016 29.656 29.700 -0.047 0.000 0.743 52 E HN 0.641 nan 8.360 nan 0.000 0.453 56 K N 0.370 120.788 120.400 0.031 0.000 2.097 56 K HA -0.057 4.264 4.320 0.002 0.000 0.205 56 K C 1.689 178.248 176.600 -0.068 0.000 1.050 56 K CA 1.672 57.935 56.287 -0.039 0.000 0.938 56 K CB -0.081 32.365 32.500 -0.090 0.000 0.718 56 K HN 0.147 nan 8.250 nan 0.000 0.442 57 Y N 0.564 120.840 120.300 -0.040 0.000 2.314 57 Y HA -0.155 4.395 4.550 0.001 0.000 0.293 57 Y C 2.867 178.716 175.900 -0.085 0.000 1.129 57 Y CA 0.986 59.055 58.100 -0.052 0.000 1.201 57 Y CB -0.125 38.316 38.460 -0.032 0.000 0.999 57 Y HN 0.041 nan 8.280 nan 0.000 0.541 58 S N 0.042 115.792 115.700 0.084 0.000 2.383 58 S HA -0.210 4.261 4.470 0.002 0.000 0.227 58 S C 1.819 176.387 174.600 -0.054 0.000 1.026 58 S CA 1.497 59.696 58.200 -0.001 0.000 0.981 58 S CB -0.220 62.985 63.200 0.008 0.000 0.818 58 S HN 0.510 nan 8.310 nan 0.000 0.472 59 E N 0.210 120.382 120.200 -0.047 0.000 2.070 59 E HA -0.148 4.203 4.350 0.002 0.000 0.197 59 E C 1.763 178.302 176.600 -0.102 0.000 1.004 59 E CA 1.779 58.140 56.400 -0.065 0.000 0.805 59 E CB -0.161 29.504 29.700 -0.058 0.000 0.744 59 E HN 0.618 nan 8.360 nan 0.000 0.451 60 V N -1.588 118.249 119.914 -0.128 0.000 3.514 60 V HA 0.192 4.313 4.120 0.002 0.000 0.301 60 V C 1.002 176.914 176.094 -0.303 0.000 1.346 60 V CA 0.878 63.085 62.300 -0.156 0.000 1.156 60 V CB 0.128 31.876 31.823 -0.124 0.000 1.029 60 V HN 0.271 nan 8.190 nan 0.000 0.428 61 T N -3.594 110.710 114.554 -0.416 0.000 3.262 61 T HA 0.231 4.582 4.350 0.002 0.000 0.300 61 T C 0.478 174.772 174.700 -0.677 0.000 0.959 61 T CA 0.233 61.791 62.100 -0.903 0.000 0.936 61 T CB -0.692 67.849 68.868 -0.545 0.000 1.169 61 T HN 0.421 nan 8.240 nan 0.000 0.532 62 N N 3.035 121.540 118.700 -0.324 0.000 2.714 62 N HA -0.241 4.501 4.740 0.002 0.000 0.252 62 N C 0.157 175.609 175.510 -0.097 0.000 1.014 62 N CA 0.965 53.931 53.050 -0.139 0.000 0.735 62 N CB -1.437 37.020 38.487 -0.051 0.000 0.924 62 N HN 0.676 nan 8.380 nan 0.000 0.540 63 N N -1.892 116.749 118.700 -0.099 0.000 2.782 63 N HA -0.216 4.525 4.740 0.002 0.000 0.251 63 N C 0.056 175.550 175.510 -0.027 0.000 1.101 63 N CA 1.074 54.099 53.050 -0.042 0.000 0.764 63 N CB -1.119 37.363 38.487 -0.007 0.000 1.122 63 N HN 0.640 nan 8.380 nan 0.000 0.561 64 A N -0.104 122.676 122.820 -0.067 0.000 3.051 64 A HA 0.481 4.803 4.320 0.002 0.000 0.257 64 A C 0.167 177.743 177.584 -0.013 0.000 1.785 64 A CA -0.025 52.003 52.037 -0.014 0.000 1.420 64 A CB 0.044 19.074 19.000 0.050 0.000 1.063 64 A HN 0.152 nan 8.150 nan 0.000 0.630 65 V N 0.642 120.560 119.914 0.006 0.000 2.555 65 V HA 0.527 4.649 4.120 0.002 0.000 0.302 65 V C 0.235 176.359 176.094 0.050 0.000 1.038 65 V CA -0.410 61.895 62.300 0.008 0.000 0.887 65 V CB 2.029 33.853 31.823 0.001 0.000 0.991 65 V HN 0.538 nan 8.190 nan 0.000 0.434 66 S N 4.063 119.789 115.700 0.045 0.000 2.530 66 S HA 0.561 5.033 4.470 0.002 0.000 0.322 66 S C -0.742 173.910 174.600 0.085 0.000 1.085 66 S CA -0.495 57.792 58.200 0.145 0.000 1.096 66 S CB 1.134 64.405 63.200 0.119 0.000 0.988 66 S HN 0.471 nan 8.310 nan 0.000 0.466 67 V N 5.422 125.387 119.914 0.084 0.000 2.408 67 V HA 0.571 4.692 4.120 0.002 0.000 0.267 67 V C 1.156 177.285 176.094 0.059 0.000 1.047 67 V CA -0.101 62.219 62.300 0.033 0.000 0.937 67 V CB 0.768 32.599 31.823 0.013 0.000 0.999 67 V HN 0.919 nan 8.190 nan 0.000 0.472 68 G N 3.224 112.047 108.800 0.038 0.000 2.441 68 G HA2 0.563 4.525 3.960 0.002 0.000 0.334 68 G HA3 0.563 4.525 3.960 0.002 0.000 0.334 68 G C 0.401 175.314 174.900 0.022 0.000 1.161 68 G CA -0.697 44.428 45.100 0.041 0.000 0.935 68 G HN 0.590 nan 8.290 nan 0.000 0.488 69 L N 1.099 122.331 121.223 0.016 0.000 1.993 69 L HA 0.352 4.693 4.340 0.002 0.000 0.206 69 L C 1.498 178.367 176.870 -0.002 0.000 1.074 69 L CA 1.591 56.438 54.840 0.012 0.000 0.746 69 L CB -0.573 41.492 42.059 0.011 0.000 0.896 69 L HN 0.932 nan 8.230 nan 0.000 0.435 70 G N -2.007 106.777 108.800 -0.027 0.000 3.367 70 G HA2 0.331 4.292 3.960 0.002 0.000 0.686 70 G HA3 0.331 4.292 3.960 0.002 0.000 0.686 70 G C 0.282 175.166 174.900 -0.027 0.000 1.146 70 G CA -0.676 44.397 45.100 -0.044 0.000 0.913 70 G HN 0.945 nan 8.290 nan 0.000 0.554 71 A N 0.827 123.627 122.820 -0.034 0.000 3.021 71 A HA 0.379 4.700 4.320 0.002 0.000 0.257 71 A C 2.569 180.175 177.584 0.036 0.000 1.277 71 A CA 1.708 53.747 52.037 0.002 0.000 1.012 71 A CB -1.506 17.497 19.000 0.005 0.000 1.147 71 A HN 3.211 nan 8.150 nan 0.000 0.861 72 G N -1.115 107.694 108.800 0.014 0.000 2.273 72 G HA2 -0.112 3.849 3.960 0.002 0.000 0.280 72 G HA3 -0.112 3.849 3.960 0.002 0.000 0.280 72 G C -0.253 174.688 174.900 0.068 0.000 1.047 72 G CA 1.062 46.193 45.100 0.052 0.000 0.869 72 G HN 1.621 nan 8.290 nan 0.000 0.502 73 D N 0.116 120.539 120.400 0.039 0.000 2.428 73 D HA 0.414 5.055 4.640 0.002 0.000 0.221 73 D C -0.189 176.136 176.300 0.042 0.000 1.123 73 D CA -2.269 51.755 54.000 0.041 0.000 0.869 73 D CB 1.249 42.066 40.800 0.028 0.000 1.032 73 D HN 0.164 nan 8.370 nan 0.000 0.506 74 P HA -0.088 nan 4.420 nan 0.000 0.223 74 P C 0.398 177.725 177.300 0.044 0.000 1.151 74 P CA 0.680 63.812 63.100 0.054 0.000 0.787 74 P CB 0.313 32.050 31.700 0.063 0.000 0.788 75 N N -0.307 118.416 118.700 0.038 0.000 2.573 75 N HA -0.088 4.653 4.740 0.002 0.000 0.187 75 N C 1.590 177.118 175.510 0.031 0.000 1.107 75 N CA 0.494 53.563 53.050 0.033 0.000 0.918 75 N CB -0.332 38.172 38.487 0.029 0.000 0.966 75 N HN 0.138 nan 8.380 nan 0.000 0.448 76 Q N 0.077 119.896 119.800 0.031 0.000 2.444 76 Q HA 0.119 4.461 4.340 0.002 0.000 0.206 76 Q C 0.679 176.697 176.000 0.030 0.000 0.948 76 Q CA 0.100 55.922 55.803 0.031 0.000 0.946 76 Q CB 0.029 28.784 28.738 0.029 0.000 1.027 76 Q HN 0.254 nan 8.270 nan 0.000 0.513 81 S N 0.842 116.542 115.700 -0.001 0.000 2.368 81 S HA -0.068 4.404 4.470 0.002 0.000 0.225 81 S C 1.787 176.373 174.600 -0.023 0.000 1.030 81 S CA 2.052 60.243 58.200 -0.015 0.000 0.999 81 S CB -0.187 63.005 63.200 -0.014 0.000 0.844 81 S HN 0.473 nan 8.310 nan 0.000 0.459 82 L N 0.810 122.031 121.223 -0.003 0.000 2.056 82 L HA -0.061 4.280 4.340 0.002 0.000 0.207 82 L C 2.201 179.103 176.870 0.053 0.000 1.078 82 L CA 0.983 55.830 54.840 0.012 0.000 0.749 82 L CB -0.583 41.506 42.059 0.049 0.000 0.901 82 L HN 0.282 nan 8.230 nan 0.000 0.433 83 I N -0.556 120.043 120.570 0.049 0.000 2.127 83 I HA -0.316 3.856 4.170 0.002 0.000 0.241 83 I C 2.594 178.728 176.117 0.027 0.000 1.075 83 I CA 1.463 62.793 61.300 0.049 0.000 1.334 83 I CB -0.284 37.715 38.000 -0.002 0.000 1.040 83 I HN 0.168 nan 8.210 nan 0.000 0.405 84 S N -0.184 115.512 115.700 -0.008 0.000 2.399 84 S HA -0.262 4.209 4.470 0.002 0.000 0.231 84 S C 1.885 176.453 174.600 -0.053 0.000 1.022 84 S CA 1.200 59.387 58.200 -0.021 0.000 0.983 84 S CB -0.346 62.840 63.200 -0.023 0.000 0.803 84 S HN 0.465 nan 8.310 nan 0.000 0.480 85 Q N 0.584 120.317 119.800 -0.113 0.000 2.077 85 Q HA -0.251 4.091 4.340 0.002 0.000 0.206 85 Q C 1.617 177.463 176.000 -0.257 0.000 0.989 85 Q CA 1.982 57.650 55.803 -0.226 0.000 0.853 85 Q CB -0.136 28.378 28.738 -0.373 0.000 0.907 85 Q HN 0.733 nan 8.270 nan 0.000 0.418 86 H N -1.662 117.397 119.070 -0.019 0.000 2.465 86 H HA 0.041 4.598 4.556 0.002 0.000 0.289 86 H C 1.954 177.268 175.328 -0.022 0.000 1.022 86 H CA 0.945 56.981 56.048 -0.021 0.000 1.340 86 H CB 0.491 30.237 29.762 -0.027 0.000 1.437 86 H HN 0.055 nan 8.280 nan 0.000 0.539 87 V N 0.121 120.083 119.914 0.080 0.000 2.548 87 V HA -0.156 3.965 4.120 0.002 0.000 0.249 87 V C 0.526 176.632 176.094 0.020 0.000 1.055 87 V CA 0.691 63.012 62.300 0.035 0.000 1.065 87 V CB -0.264 31.564 31.823 0.010 0.000 0.681 87 V HN 0.545 nan 8.190 nan 0.000 0.462 88 Q N -0.750 119.055 119.800 0.008 0.000 2.447 88 Q HA -0.158 4.183 4.340 0.002 0.000 0.348 88 Q C -2.233 173.778 176.000 0.018 0.000 1.421 88 Q CA 0.627 56.434 55.803 0.007 0.000 0.978 88 Q CB -1.696 27.048 28.738 0.009 0.000 1.191 88 Q HN 0.485 nan 8.270 nan 0.000 0.371 89 P HA 0.080 nan 4.420 nan 0.000 0.278 89 P C 0.484 177.818 177.300 0.057 0.000 1.266 89 P CA -0.155 62.966 63.100 0.035 0.000 0.807 89 P CB 0.655 32.376 31.700 0.035 0.000 1.094 90 Q N -1.162 118.686 119.800 0.079 0.000 2.245 90 Q HA -0.074 4.268 4.340 0.002 0.000 0.201 90 Q C 0.282 176.390 176.000 0.181 0.000 0.955 90 Q CA 1.280 57.153 55.803 0.116 0.000 0.870 90 Q CB -0.111 28.689 28.738 0.104 0.000 0.945 90 Q HN 0.570 nan 8.270 nan 0.000 0.461 91 H N -1.186 117.912 119.070 0.048 0.000 2.894 91 H HA 0.515 5.074 4.556 0.004 0.000 0.367 91 H C -1.659 173.702 175.328 0.056 0.000 1.144 91 H CA -0.620 55.467 56.048 0.065 0.000 1.180 91 H CB 1.119 30.912 29.762 0.052 0.000 1.758 91 H HN -0.094 nan 8.280 nan 0.000 0.541 92 I N 3.912 124.257 120.570 -0.375 0.000 2.534 92 I HA 0.241 4.412 4.170 0.002 0.000 0.288 92 I C -0.685 175.296 176.117 -0.226 0.000 1.077 92 I CA -0.849 60.345 61.300 -0.177 0.000 1.051 92 I CB 1.881 39.818 38.000 -0.104 0.000 1.234 92 I HN 0.558 nan 8.210 nan 0.000 0.425 93 N N 5.962 124.644 118.700 -0.031 0.000 2.479 93 N HA 0.387 5.128 4.740 0.002 0.000 0.285 93 N C -0.820 174.699 175.510 0.015 0.000 1.075 93 N CA -0.426 52.645 53.050 0.036 0.000 0.967 93 N CB 1.862 40.425 38.487 0.125 0.000 1.137 93 N HN 0.495 nan 8.380 nan 0.000 0.472 94 Q N 0.626 120.440 119.800 0.023 0.000 2.501 94 Q HA 0.368 4.710 4.340 0.002 0.000 0.288 94 Q C -0.454 175.586 176.000 0.067 0.000 1.051 94 Q CA -0.768 55.054 55.803 0.032 0.000 0.788 94 Q CB 2.448 31.191 28.738 0.008 0.000 1.469 94 Q HN 0.443 nan 8.270 nan 0.000 0.416 95 V N -1.290 118.672 119.914 0.079 0.000 3.170 95 V HA 0.349 4.470 4.120 0.002 0.000 0.309 95 V C 1.212 177.402 176.094 0.160 0.000 1.071 95 V CA -0.358 62.020 62.300 0.129 0.000 1.063 95 V CB 0.248 32.142 31.823 0.120 0.000 1.123 95 V HN 0.865 nan 8.190 nan 0.000 0.464 96 F N 2.019 122.006 119.950 0.061 0.000 2.126 96 F HA -0.165 4.363 4.527 0.002 0.000 0.299 96 F C 2.480 178.306 175.800 0.043 0.000 1.096 96 F CA 2.573 60.609 58.000 0.059 0.000 1.255 96 F CB -0.266 38.770 39.000 0.061 0.000 0.997 96 F HN 0.793 nan 8.300 nan 0.000 0.479 97 T N -2.871 111.815 114.554 0.221 0.000 3.160 97 T HA 0.158 4.509 4.350 0.002 0.000 0.257 97 T C 1.666 176.380 174.700 0.023 0.000 1.147 97 T CA 0.609 62.772 62.100 0.105 0.000 1.064 97 T CB -0.411 68.541 68.868 0.140 0.000 0.949 97 T HN 0.312 nan 8.240 nan 0.000 0.526 98 G N 0.135 108.940 108.800 0.007 0.000 3.079 98 G HA2 0.263 4.225 3.960 0.002 0.000 0.233 98 G HA3 0.263 4.225 3.960 0.002 0.000 0.233 98 G C 1.203 176.080 174.900 -0.038 0.000 1.062 98 G CA 0.094 45.190 45.100 -0.008 0.000 0.809 98 G HN 0.397 nan 8.290 nan 0.000 0.535 99 V N 1.932 121.801 119.914 -0.076 0.000 2.252 99 V HA -0.236 3.886 4.120 0.002 0.000 0.249 99 V C 3.270 179.316 176.094 -0.080 0.000 1.056 99 V CA 2.468 64.715 62.300 -0.088 0.000 1.022 99 V CB -0.808 30.929 31.823 -0.144 0.000 0.641 99 V HN 0.415 nan 8.190 nan 0.000 0.445 100 A N -0.552 122.212 122.820 -0.094 0.000 1.898 100 A HA -0.211 4.111 4.320 0.002 0.000 0.216 100 A C 2.386 179.940 177.584 -0.049 0.000 1.181 100 A CA 2.414 54.408 52.037 -0.071 0.000 0.620 100 A CB -0.975 17.980 19.000 -0.075 0.000 0.819 100 A HN 0.518 nan 8.150 nan 0.000 0.442 101 T N -0.131 114.398 114.554 -0.042 0.000 2.746 101 T HA -0.110 4.241 4.350 0.002 0.000 0.267 101 T C 2.261 176.941 174.700 -0.034 0.000 1.039 101 T CA 1.749 63.831 62.100 -0.031 0.000 1.142 101 T CB -0.282 68.574 68.868 -0.021 0.000 0.866 101 T HN 0.452 nan 8.240 nan 0.000 0.444 102 S N 0.565 116.243 115.700 -0.035 0.000 2.368 102 S HA -0.046 4.426 4.470 0.002 0.000 0.224 102 S C 2.157 176.734 174.600 -0.039 0.000 1.029 102 S CA 0.935 59.113 58.200 -0.037 0.000 0.988 102 S CB -0.190 62.989 63.200 -0.036 0.000 0.838 102 S HN 0.276 nan 8.310 nan 0.000 0.462 103 R N 2.234 122.710 120.500 -0.040 0.000 2.080 103 R HA 0.012 4.353 4.340 0.002 0.000 0.236 103 R C 2.192 178.471 176.300 -0.034 0.000 1.137 103 R CA 1.939 58.018 56.100 -0.036 0.000 0.943 103 R CB -1.163 29.115 30.300 -0.037 0.000 0.846 103 R HN 0.291 nan 8.270 nan 0.000 0.431 104 A N 0.490 123.289 122.820 -0.036 0.000 1.892 104 A HA -0.141 4.180 4.320 0.002 0.000 0.218 104 A C 2.282 179.843 177.584 -0.038 0.000 1.188 104 A CA 1.844 53.861 52.037 -0.033 0.000 0.631 104 A CB -0.725 18.256 19.000 -0.031 0.000 0.822 104 A HN 0.381 nan 8.150 nan 0.000 0.447 105 L N -1.211 119.985 121.223 -0.045 0.000 2.313 105 L HA -0.033 4.309 4.340 0.002 0.000 0.214 105 L C 2.885 179.712 176.870 -0.071 0.000 1.119 105 L CA 0.625 55.428 54.840 -0.062 0.000 0.809 105 L CB -0.484 41.534 42.059 -0.069 0.000 0.933 105 L HN 0.446 nan 8.230 nan 0.000 0.449 106 A N 0.108 122.895 122.820 -0.054 0.000 1.968 106 A HA 0.084 4.405 4.320 0.002 0.000 0.217 106 A C 1.938 179.500 177.584 -0.038 0.000 1.169 106 A CA 1.178 53.187 52.037 -0.047 0.000 0.638 106 A CB -0.567 18.415 19.000 -0.031 0.000 0.812 106 A HN 0.504 nan 8.150 nan 0.000 0.446 107 G N -1.659 107.122 108.800 -0.033 0.000 2.143 107 G HA2 -0.154 3.807 3.960 0.002 0.000 0.248 107 G HA3 -0.154 3.807 3.960 0.002 0.000 0.248 107 G C -0.107 174.784 174.900 -0.014 0.000 0.991 107 G CA 1.015 46.100 45.100 -0.025 0.000 0.689 107 G HN 1.407 nan 8.290 nan 0.000 0.522 108 Q N -1.852 117.942 119.800 -0.010 0.000 2.687 108 Q HA 0.627 4.968 4.340 0.002 0.000 0.295 108 Q C -0.663 175.338 176.000 0.003 0.000 0.920 108 Q CA -0.577 55.225 55.803 -0.000 0.000 0.766 108 Q CB 0.309 29.052 28.738 0.008 0.000 1.467 108 Q HN -0.043 nan 8.270 nan 0.000 0.415 109 D N -0.380 120.026 120.400 0.010 0.000 2.395 109 D HA 0.160 4.802 4.640 0.002 0.000 0.213 109 D C 0.194 176.513 176.300 0.030 0.000 1.110 109 D CA 0.128 54.133 54.000 0.009 0.000 0.835 109 D CB 0.456 41.257 40.800 0.002 0.000 0.965 109 D HN 0.508 nan 8.370 nan 0.000 0.505 110 K N 0.245 120.673 120.400 0.045 0.000 2.137 110 K HA 0.101 4.422 4.320 0.002 0.000 0.202 110 K C 0.775 177.436 176.600 0.101 0.000 1.052 110 K CA 0.322 56.657 56.287 0.080 0.000 0.961 110 K CB 0.243 32.789 32.500 0.075 0.000 0.741 110 K HN -0.138 nan 8.250 nan 0.000 0.452 111 S N 1.501 117.243 115.700 0.070 0.000 2.549 111 S HA 0.069 4.540 4.470 0.002 0.000 0.286 111 S C 0.318 174.966 174.600 0.079 0.000 1.314 111 S CA -0.190 58.055 58.200 0.075 0.000 1.062 111 S CB 0.262 63.483 63.200 0.035 0.000 0.865 111 S HN 0.122 nan 8.310 nan 0.000 0.498 112 I N 3.325 123.970 120.570 0.125 0.000 2.436 112 I HA 0.093 4.264 4.170 0.002 0.000 0.289 112 I C -0.384 175.691 176.117 -0.071 0.000 1.083 112 I CA -0.215 61.161 61.300 0.126 0.000 1.372 112 I CB 0.329 38.527 38.000 0.330 0.000 1.408 112 I HN 0.241 nan 8.210 nan 0.000 0.516 113 V N 6.960 126.837 119.914 -0.063 0.000 2.328 113 V HA 0.190 4.312 4.120 0.002 0.000 0.278 113 V C 0.138 176.191 176.094 -0.068 0.000 1.021 113 V CA -0.810 61.433 62.300 -0.096 0.000 0.838 113 V CB 0.961 32.749 31.823 -0.058 0.000 0.999 113 V HN 0.840 nan 8.190 nan 0.000 0.447 114 N N 3.595 122.248 118.700 -0.080 0.000 2.434 114 N HA 0.668 5.409 4.740 0.002 0.000 0.266 114 N C -0.133 175.415 175.510 0.063 0.000 1.223 114 N CA -0.355 52.713 53.050 0.031 0.000 0.972 114 N CB 1.577 40.135 38.487 0.119 0.000 1.207 114 N HN 0.639 nan 8.380 nan 0.000 0.525 115 G N -0.383 108.498 108.800 0.134 0.000 2.723 115 G HA2 0.449 4.410 3.960 0.002 0.000 0.295 115 G HA3 0.449 4.410 3.960 0.002 0.000 0.295 115 G C -1.440 173.604 174.900 0.239 0.000 1.464 115 G CA -0.724 44.474 45.100 0.164 0.000 1.012 115 G HN 0.627 nan 8.290 nan 0.000 0.522 116 L N 4.622 125.980 121.223 0.224 0.000 2.433 116 L HA 0.624 4.966 4.340 0.002 0.000 0.275 116 L C 0.284 177.321 176.870 0.278 0.000 1.128 116 L CA -0.417 54.560 54.840 0.230 0.000 0.875 116 L CB -0.165 42.003 42.059 0.182 0.000 1.171 116 L HN 0.501 nan 8.230 nan 0.000 0.463 117 I N 1.426 122.166 120.570 0.284 0.000 2.892 117 I HA 0.786 4.957 4.170 0.002 0.000 0.306 117 I C -0.581 175.663 176.117 0.212 0.000 1.078 117 I CA -0.548 60.895 61.300 0.239 0.000 1.032 117 I CB 2.341 40.499 38.000 0.263 0.000 1.229 117 I HN 0.501 nan 8.210 nan 0.000 0.435 118 S N 3.402 119.170 115.700 0.112 0.000 2.599 118 S HA 0.661 5.133 4.470 0.002 0.000 0.294 118 S C -2.711 171.886 174.600 -0.006 0.000 1.094 118 S CA -1.158 57.014 58.200 -0.048 0.000 0.931 118 S CB 2.026 65.183 63.200 -0.071 0.000 1.093 118 S HN 0.602 nan 8.310 nan 0.000 0.488 119 P HA 0.229 nan 4.420 nan 0.000 0.274 119 P C 0.210 177.516 177.300 0.009 0.000 1.246 119 P CA -0.174 62.945 63.100 0.031 0.000 0.795 119 P CB 0.509 32.185 31.700 -0.039 0.000 1.006 120 T N -4.926 109.654 114.554 0.043 0.000 3.004 120 T HA 0.353 4.704 4.350 0.002 0.000 0.266 120 T C 1.245 175.951 174.700 0.011 0.000 0.986 120 T CA 0.602 62.711 62.100 0.015 0.000 0.902 120 T CB -0.442 68.439 68.868 0.022 0.000 1.118 120 T HN 0.615 nan 8.240 nan 0.000 0.522 121 G N 1.146 109.959 108.800 0.022 0.000 2.225 121 G HA2 -0.216 3.746 3.960 0.002 0.000 0.254 121 G HA3 -0.216 3.746 3.960 0.002 0.000 0.254 121 G C 0.157 175.072 174.900 0.025 0.000 0.988 121 G CA 0.221 45.332 45.100 0.019 0.000 0.625 121 G HN 0.778 nan 8.290 nan 0.000 0.527 122 T N 1.504 116.075 114.554 0.030 0.000 2.786 122 T HA 0.554 4.906 4.350 0.002 0.000 0.283 122 T C 0.411 175.134 174.700 0.038 0.000 0.992 122 T CA -0.349 61.767 62.100 0.027 0.000 0.954 122 T CB 2.420 71.298 68.868 0.017 0.000 0.934 122 T HN 0.519 nan 8.240 nan 0.000 0.440 123 V N 3.867 123.801 119.914 0.035 0.000 2.617 123 V HA 0.473 4.595 4.120 0.002 0.000 0.304 123 V C 1.230 177.336 176.094 0.020 0.000 1.040 123 V CA 1.084 63.404 62.300 0.034 0.000 1.149 123 V CB -0.307 31.531 31.823 0.026 0.000 0.914 123 V HN 1.299 nan 8.190 nan 0.000 0.487 127 K N 2.241 122.649 120.400 0.013 0.000 2.248 127 K HA 0.695 5.017 4.320 0.002 0.000 0.281 127 K C 0.558 177.101 176.600 -0.096 0.000 1.054 127 K CA -0.204 56.057 56.287 -0.043 0.000 0.903 127 K CB 1.285 33.768 32.500 -0.028 0.000 1.077 127 K HN 0.909 nan 8.250 nan 0.000 0.474 128 I N 0.549 120.983 120.570 -0.226 0.000 4.154 128 I HA 0.140 4.311 4.170 0.002 0.000 0.334 128 I C 0.022 175.904 176.117 -0.391 0.000 1.371 128 I CA -0.511 60.490 61.300 -0.499 0.000 1.110 128 I CB 0.940 38.279 38.000 -1.101 0.000 1.085 128 I HN 0.252 nan 8.210 nan 0.000 0.398 129 S N 1.555 117.148 115.700 -0.178 0.000 4.087 129 S HA 0.214 4.685 4.470 0.002 0.000 0.213 129 S C 0.959 175.558 174.600 -0.002 0.000 1.415 129 S CA 0.046 58.206 58.200 -0.067 0.000 0.893 129 S CB -0.746 62.427 63.200 -0.045 0.000 1.529 129 S HN 0.542 nan 8.310 nan 0.000 0.457 130 T N -1.663 112.919 114.554 0.047 0.000 3.085 130 T HA 0.410 4.761 4.350 0.002 0.000 0.264 130 T C 0.905 175.668 174.700 0.106 0.000 1.019 130 T CA -0.052 62.100 62.100 0.087 0.000 0.910 130 T CB 0.105 69.046 68.868 0.123 0.000 1.059 130 T HN 0.558 nan 8.240 nan 0.000 0.542 131 G N 2.104 110.966 108.800 0.104 0.000 2.588 131 G HA2 0.484 4.446 3.960 0.002 0.000 0.281 131 G HA3 0.484 4.446 3.960 0.002 0.000 0.281 131 G C -1.614 173.326 174.900 0.066 0.000 1.236 131 G CA -1.534 43.622 45.100 0.093 0.000 0.969 131 G HN -0.023 nan 8.290 nan 0.000 0.504 132 P HA -0.110 nan 4.420 nan 0.000 0.213 132 P C 1.951 179.274 177.300 0.038 0.000 1.170 132 P CA 1.251 64.378 63.100 0.044 0.000 0.902 132 P CB 0.103 31.826 31.700 0.039 0.000 0.789 133 L N -1.075 120.170 121.223 0.037 0.000 2.168 133 L HA -0.041 4.300 4.340 0.002 0.000 0.203 133 L C 2.536 179.424 176.870 0.029 0.000 1.078 133 L CA 1.480 56.338 54.840 0.030 0.000 0.780 133 L CB -1.063 41.013 42.059 0.027 0.000 0.939 133 L HN 0.033 nan 8.230 nan 0.000 0.451 134 S N -0.426 115.296 115.700 0.036 0.000 2.419 134 S HA -0.167 4.305 4.470 0.002 0.000 0.233 134 S C 2.104 176.718 174.600 0.023 0.000 1.016 134 S CA 1.115 59.334 58.200 0.030 0.000 0.974 134 S CB -0.637 62.588 63.200 0.041 0.000 0.786 134 S HN 0.528 nan 8.310 nan 0.000 0.492 135 S N 1.939 117.658 115.700 0.032 0.000 2.423 135 S HA 0.034 4.506 4.470 0.002 0.000 0.231 135 S C 1.747 176.359 174.600 0.019 0.000 1.014 135 S CA 0.257 58.474 58.200 0.029 0.000 0.965 135 S CB -0.313 62.912 63.200 0.042 0.000 0.785 135 S HN 0.352 nan 8.310 nan 0.000 0.495 136 R N 1.443 121.954 120.500 0.018 0.000 2.276 136 R HA 0.412 4.753 4.340 0.002 0.000 0.196 136 R C 0.617 176.922 176.300 0.008 0.000 0.961 136 R CA 0.029 56.137 56.100 0.013 0.000 1.024 136 R CB -0.901 29.407 30.300 0.015 0.000 0.940 136 R HN 0.389 nan 8.270 nan 0.000 0.480 137 S N 0.846 116.550 115.700 0.008 0.000 2.655 137 S HA 0.087 4.558 4.470 0.002 0.000 0.265 137 S C 0.195 174.794 174.600 -0.002 0.000 1.240 137 S CA -0.649 57.553 58.200 0.003 0.000 0.986 137 S CB 1.403 64.606 63.200 0.004 0.000 0.985 137 S HN 0.144 nan 8.310 nan 0.000 0.562 138 E N 1.096 121.294 120.200 -0.004 0.000 2.529 138 E HA -0.087 4.264 4.350 0.002 0.000 0.259 138 E C -0.786 175.805 176.600 -0.014 0.000 0.966 138 E CA -0.222 56.173 56.400 -0.008 0.000 0.937 138 E CB 0.262 29.958 29.700 -0.007 0.000 0.923 138 E HN 0.349 nan 8.360 nan 0.000 0.468 139 D N 2.543 122.933 120.400 -0.017 0.000 2.533 139 D HA 0.040 4.681 4.640 0.002 0.000 0.236 139 D C -0.596 175.684 176.300 -0.034 0.000 1.137 139 D CA 0.395 54.379 54.000 -0.026 0.000 0.867 139 D CB 0.844 41.629 40.800 -0.025 0.000 1.170 139 D HN 0.436 nan 8.370 nan 0.000 0.474 140 A N 3.890 126.679 122.820 -0.052 0.000 2.343 140 A HA 0.344 4.665 4.320 0.002 0.000 0.305 140 A C -0.302 177.233 177.584 -0.081 0.000 1.308 140 A CA -0.542 51.453 52.037 -0.070 0.000 0.949 140 A CB -0.056 18.884 19.000 -0.099 0.000 1.148 140 A HN 0.362 nan 8.150 nan 0.000 0.545 141 I N 4.260 124.797 120.570 -0.056 0.000 2.362 141 I HA 0.502 4.673 4.170 0.002 0.000 0.289 141 I C 0.134 176.227 176.117 -0.040 0.000 0.994 141 I CA -0.624 60.649 61.300 -0.044 0.000 1.158 141 I CB 0.979 38.964 38.000 -0.024 0.000 1.315 141 I HN 0.509 nan 8.210 nan 0.000 0.451 142 V N 4.995 124.884 119.914 -0.041 0.000 3.159 142 V HA 0.745 4.867 4.120 0.002 0.000 0.308 142 V C -2.873 173.210 176.094 -0.018 0.000 1.190 142 V CA -2.430 59.849 62.300 -0.034 0.000 1.037 142 V CB 2.063 33.856 31.823 -0.050 0.000 1.060 142 V HN 0.438 nan 8.190 nan 0.000 0.437 143 P HA 0.112 nan 4.420 nan 0.000 0.265 143 P C 0.916 178.212 177.300 -0.008 0.000 1.193 143 P CA 0.421 63.515 63.100 -0.010 0.000 0.765 143 P CB 1.101 32.794 31.700 -0.013 0.000 0.823 144 V N 3.544 123.455 119.914 -0.005 0.000 2.324 144 V HA -0.323 3.798 4.120 0.002 0.000 0.250 144 V C 1.689 177.776 176.094 -0.012 0.000 1.060 144 V CA 2.292 64.590 62.300 -0.003 0.000 1.042 144 V CB -0.848 30.963 31.823 -0.020 0.000 0.650 144 V HN 0.511 nan 8.190 nan 0.000 0.450 145 E N 0.061 120.246 120.200 -0.025 0.000 2.085 145 E HA -0.168 4.184 4.350 0.002 0.000 0.194 145 E C 2.256 178.829 176.600 -0.045 0.000 0.994 145 E CA 2.107 58.483 56.400 -0.039 0.000 0.801 145 E CB -0.612 29.066 29.700 -0.035 0.000 0.743 145 E HN 0.685 nan 8.360 nan 0.000 0.453 146 T N 0.501 115.040 114.554 -0.025 0.000 2.812 146 T HA -0.093 4.259 4.350 0.002 0.000 0.264 146 T C 2.000 176.705 174.700 0.010 0.000 1.042 146 T CA 1.075 63.166 62.100 -0.016 0.000 1.140 146 T CB -0.421 68.442 68.868 -0.008 0.000 0.870 146 T HN 0.287 nan 8.240 nan 0.000 0.445 147 A N 1.556 124.394 122.820 0.029 0.000 1.884 147 A HA -0.157 4.165 4.320 0.002 0.000 0.219 147 A C 2.277 179.918 177.584 0.095 0.000 1.197 147 A CA 1.716 53.817 52.037 0.105 0.000 0.637 147 A CB -1.016 18.037 19.000 0.087 0.000 0.827 147 A HN 0.526 nan 8.150 nan 0.000 0.450 148 I N -0.306 120.247 120.570 -0.029 0.000 2.226 148 I HA -0.172 3.999 4.170 0.002 0.000 0.245 148 I C 1.928 177.836 176.117 -0.348 0.000 1.100 148 I CA 0.489 61.648 61.300 -0.235 0.000 1.374 148 I CB -0.507 37.344 38.000 -0.248 0.000 1.057 148 I HN 0.415 nan 8.210 nan 0.000 0.413 152 K N 0.869 121.109 120.400 -0.267 0.000 2.026 152 K HA -0.070 4.252 4.320 0.002 0.000 0.208 152 K C 0.338 176.871 176.600 -0.111 0.000 1.048 152 K CA 1.234 57.404 56.287 -0.197 0.000 0.929 152 K CB -0.110 32.206 32.500 -0.305 0.000 0.713 152 K HN 0.239 nan 8.250 nan 0.000 0.439 156 G N 0.240 109.054 108.800 0.024 0.000 2.539 156 G HA2 0.445 4.406 3.960 0.002 0.000 0.258 156 G HA3 0.445 4.406 3.960 0.002 0.000 0.258 156 G C 0.718 175.692 174.900 0.123 0.000 1.202 156 G CA 0.650 45.804 45.100 0.091 0.000 0.851 156 G HN 0.207 nan 8.290 nan 0.000 0.556 157 S N -0.873 114.777 115.700 -0.083 0.000 2.527 157 S HA 0.256 4.727 4.470 0.002 0.000 0.227 157 S C 0.919 174.856 174.600 -1.105 0.000 1.059 157 S CA 0.549 58.479 58.200 -0.449 0.000 0.919 157 S CB 0.243 63.308 63.200 -0.226 0.000 0.805 157 S HN 1.092 nan 8.310 nan 0.000 0.500 158 S N -0.051 115.203 115.700 -0.743 0.000 2.588 158 S HA 0.631 5.103 4.470 0.002 0.000 0.269 158 S C -1.212 173.366 174.600 -0.037 0.000 1.157 158 S CA -0.826 56.981 58.200 -0.654 0.000 0.824 158 S CB 1.422 64.608 63.200 -0.023 0.000 1.126 158 S HN -0.064 nan 8.310 nan 0.000 0.464 159 V N 1.726 121.731 119.914 0.151 0.000 2.432 159 V HA 0.495 4.617 4.120 0.002 0.000 0.275 159 V C 0.148 176.404 176.094 0.271 0.000 1.043 159 V CA -0.420 62.064 62.300 0.306 0.000 0.925 159 V CB 1.170 33.195 31.823 0.337 0.000 0.985 159 V HN 0.925 nan 8.190 nan 0.000 0.466 160 K N 4.830 125.387 120.400 0.262 0.000 2.264 160 K HA 0.308 4.629 4.320 0.002 0.000 0.277 160 K C -1.277 175.511 176.600 0.313 0.000 1.067 160 K CA -0.525 55.893 56.287 0.220 0.000 0.900 160 K CB 0.511 33.074 32.500 0.105 0.000 1.124 160 K HN 0.588 nan 8.250 nan 0.000 0.469 161 Y N 5.983 126.392 120.300 0.182 0.000 2.367 161 Y HA 0.433 4.983 4.550 0.001 0.000 0.342 161 Y C -1.660 174.376 175.900 0.227 0.000 0.979 161 Y CA -1.062 57.165 58.100 0.211 0.000 1.161 161 Y CB 0.459 39.080 38.460 0.269 0.000 1.155 161 Y HN 0.603 nan 8.280 nan 0.000 0.503 162 F N 8.946 128.727 119.950 -0.282 0.000 2.650 162 F HA 0.672 5.199 4.527 0.001 0.000 0.310 162 F C -2.961 172.693 175.800 -0.244 0.000 1.112 162 F CA -2.153 55.703 58.000 -0.240 0.000 0.986 162 F CB 1.931 40.865 39.000 -0.110 0.000 1.285 162 F HN 0.288 nan 8.300 nan 0.000 0.440 166 G N 0.516 109.278 108.800 -0.064 0.000 2.677 166 G HA2 -0.350 3.612 3.960 0.002 0.000 0.321 166 G HA3 -0.350 3.612 3.960 0.002 0.000 0.321 166 G C 1.106 175.957 174.900 -0.081 0.000 1.181 166 G CA 0.907 45.972 45.100 -0.058 0.000 0.965 166 G HN 1.031 nan 8.290 nan 0.000 0.548 167 L N 1.349 122.546 121.223 -0.043 0.000 2.693 167 L HA 0.296 4.637 4.340 0.002 0.000 0.235 167 L C 2.266 179.135 176.870 -0.002 0.000 1.127 167 L CA 0.547 55.373 54.840 -0.023 0.000 0.914 167 L CB 0.197 42.255 42.059 -0.002 0.000 1.193 167 L HN 0.591 nan 8.230 nan 0.000 0.502 168 E N -0.115 120.077 120.200 -0.013 0.000 2.333 168 E HA -0.164 4.187 4.350 0.002 0.000 0.198 168 E C 1.305 177.911 176.600 0.009 0.000 1.007 168 E CA 1.557 57.954 56.400 -0.006 0.000 0.845 168 E CB 0.061 29.748 29.700 -0.021 0.000 0.766 168 E HN 0.408 nan 8.360 nan 0.000 0.507 169 T N -2.502 112.065 114.554 0.022 0.000 3.215 169 T HA 0.214 4.566 4.350 0.002 0.000 0.271 169 T C 1.220 176.009 174.700 0.149 0.000 1.012 169 T CA -0.554 61.591 62.100 0.075 0.000 0.899 169 T CB 0.364 69.279 68.868 0.080 0.000 1.089 169 T HN 0.010 nan 8.240 nan 0.000 0.552 170 R N 1.680 122.252 120.500 0.120 0.000 2.140 170 R HA -0.258 4.083 4.340 0.002 0.000 0.250 170 R C 2.078 178.493 176.300 0.192 0.000 1.150 170 R CA 2.230 58.433 56.100 0.171 0.000 0.966 170 R CB -0.263 30.102 30.300 0.108 0.000 0.869 170 R HN 0.639 nan 8.270 nan 0.000 0.445 171 E N -0.062 120.215 120.200 0.128 0.000 2.028 171 E HA -0.181 4.170 4.350 0.002 0.000 0.191 171 E C 1.858 178.521 176.600 0.105 0.000 0.988 171 E CA 1.397 57.854 56.400 0.094 0.000 0.799 171 E CB 0.056 29.794 29.700 0.063 0.000 0.755 171 E HN 0.466 nan 8.360 nan 0.000 0.447 172 E N -0.111 120.174 120.200 0.142 0.000 2.085 172 E HA -0.215 4.136 4.350 0.002 0.000 0.194 172 E C 1.960 178.654 176.600 0.158 0.000 0.994 172 E CA 0.959 57.456 56.400 0.161 0.000 0.801 172 E CB -0.264 29.577 29.700 0.235 0.000 0.743 172 E HN 0.274 nan 8.360 nan 0.000 0.453 173 F N 1.697 121.703 119.950 0.092 0.000 2.134 173 F HA -0.160 4.368 4.527 0.002 0.000 0.299 173 F C 2.291 178.055 175.800 -0.060 0.000 1.097 173 F CA 1.353 59.359 58.000 0.010 0.000 1.264 173 F CB -0.460 38.618 39.000 0.131 0.000 1.001 173 F HN -0.073 nan 8.300 nan 0.000 0.479 174 A N -0.755 122.022 122.820 -0.071 0.000 1.902 174 A HA -0.252 4.070 4.320 0.002 0.000 0.217 174 A C 2.473 179.932 177.584 -0.208 0.000 1.181 174 A CA 1.666 53.587 52.037 -0.195 0.000 0.623 174 A CB -1.790 17.186 19.000 -0.040 0.000 0.818 174 A HN 0.646 nan 8.150 nan 0.000 0.443 175 C N -1.069 118.155 119.300 -0.127 0.000 2.446 175 C HA -0.024 4.437 4.460 0.002 0.000 0.277 175 C C 2.655 177.546 174.990 -0.166 0.000 1.275 175 C CA 1.220 60.171 59.018 -0.111 0.000 1.727 175 C CB -1.378 26.330 27.740 -0.053 0.000 2.010 175 C HN 0.399 nan 8.230 nan 0.000 0.486 176 V N 1.679 121.443 119.914 -0.250 0.000 2.332 176 V HA -0.177 3.944 4.120 0.002 0.000 0.248 176 V C 2.928 178.842 176.094 -0.300 0.000 1.055 176 V CA 2.307 64.417 62.300 -0.317 0.000 1.038 176 V CB -1.266 30.198 31.823 -0.599 0.000 0.651 176 V HN 0.709 nan 8.190 nan 0.000 0.450 177 A N -0.290 122.264 122.820 -0.443 0.000 1.898 177 A HA -0.248 4.074 4.320 0.002 0.000 0.216 177 A C 2.356 179.824 177.584 -0.193 0.000 1.181 177 A CA 2.056 53.861 52.037 -0.385 0.000 0.620 177 A CB -0.478 18.154 19.000 -0.614 0.000 0.819 177 A HN 0.539 nan 8.150 nan 0.000 0.442 178 K N -0.140 120.156 120.400 -0.174 0.000 2.057 178 K HA -0.084 4.238 4.320 0.002 0.000 0.207 178 K C 2.073 178.633 176.600 -0.066 0.000 1.049 178 K CA 1.281 57.509 56.287 -0.099 0.000 0.931 178 K CB -0.334 32.114 32.500 -0.087 0.000 0.714 178 K HN 0.336 nan 8.250 nan 0.000 0.440 179 A N 0.713 123.488 122.820 -0.075 0.000 1.969 179 A HA -0.133 4.189 4.320 0.002 0.000 0.218 179 A C 2.356 179.933 177.584 -0.011 0.000 1.169 179 A CA 1.476 53.486 52.037 -0.045 0.000 0.635 179 A CB -0.810 18.159 19.000 -0.051 0.000 0.810 179 A HN 0.556 nan 8.150 nan 0.000 0.445 180 C N -1.266 118.038 119.300 0.007 0.000 2.457 180 C HA 0.177 4.638 4.460 0.002 0.000 0.278 180 C C 3.287 178.335 174.990 0.098 0.000 1.309 180 C CA 0.510 59.588 59.018 0.100 0.000 1.735 180 C CB -1.160 26.654 27.740 0.123 0.000 1.992 180 C HN 0.706 nan 8.230 nan 0.000 0.493 181 A N 1.095 123.938 122.820 0.039 0.000 1.858 181 A HA -0.206 4.116 4.320 0.002 0.000 0.216 181 A C 1.781 179.382 177.584 0.029 0.000 1.190 181 A CA 2.225 54.283 52.037 0.035 0.000 0.617 181 A CB -0.696 18.303 19.000 -0.001 0.000 0.827 181 A HN 0.510 nan 8.150 nan 0.000 0.443 182 D N -0.064 120.339 120.400 0.006 0.000 2.123 182 D HA -0.101 4.540 4.640 0.002 0.000 0.196 182 D C 1.433 177.734 176.300 0.002 0.000 0.992 182 D CA 1.179 55.178 54.000 -0.002 0.000 0.833 182 D CB -0.164 40.626 40.800 -0.016 0.000 0.954 182 D HN 0.354 nan 8.370 nan 0.000 0.455 183 K N 0.663 121.067 120.400 0.005 0.000 2.417 183 K HA -0.014 4.307 4.320 0.002 0.000 0.196 183 K C -0.156 176.462 176.600 0.030 0.000 1.023 183 K CA 0.027 56.307 56.287 -0.011 0.000 1.122 183 K CB 0.462 32.924 32.500 -0.064 0.000 0.850 183 K HN -0.027 nan 8.250 nan 0.000 0.521 184 D N -0.004 120.440 120.400 0.074 0.000 2.746 184 D HA -0.223 4.419 4.640 0.002 0.000 0.236 184 D C -1.155 175.251 176.300 0.177 0.000 1.129 184 D CA 0.468 54.533 54.000 0.109 0.000 0.691 184 D CB -1.361 39.476 40.800 0.063 0.000 1.077 184 D HN 0.095 nan 8.370 nan 0.000 0.432 185 F N 0.132 120.073 119.950 -0.015 0.000 2.579 185 F HA 0.675 5.205 4.527 0.003 0.000 0.324 185 F C -0.324 175.561 175.800 0.141 0.000 1.058 185 F CA -0.942 57.001 58.000 -0.096 0.000 0.944 185 F CB 0.863 39.823 39.000 -0.067 0.000 1.245 185 F HN -0.125 nan 8.300 nan 0.000 0.477 186 W N 3.794 124.907 121.300 -0.312 0.000 2.332 186 W HA 0.598 5.262 4.660 0.006 0.000 0.351 186 W C -0.941 175.518 176.519 -0.100 0.000 1.195 186 W CA -0.980 56.249 57.345 -0.193 0.000 1.334 186 W CB 0.527 29.866 29.460 -0.201 0.000 1.206 186 W HN 0.266 nan 8.180 nan 0.000 0.637 187 L N 1.187 122.579 121.223 0.281 0.000 2.431 187 L HA 0.427 4.768 4.340 0.002 0.000 0.266 187 L C -0.763 176.278 176.870 0.285 0.000 0.978 187 L CA -0.655 54.332 54.840 0.245 0.000 0.822 187 L CB 1.881 44.053 42.059 0.188 0.000 1.310 187 L HN 0.466 nan 8.230 nan 0.000 0.409 188 E N 6.056 126.443 120.200 0.312 0.000 2.675 188 E HA 0.324 4.675 4.350 0.002 0.000 0.236 188 E C -2.574 174.200 176.600 0.291 0.000 1.059 188 E CA -1.745 54.852 56.400 0.328 0.000 0.775 188 E CB 1.201 31.121 29.700 0.367 0.000 1.356 188 E HN 0.394 nan 8.360 nan 0.000 0.403 189 P HA 0.071 nan 4.420 nan 0.000 0.271 189 P C -0.542 176.817 177.300 0.099 0.000 1.216 189 P CA -0.087 63.144 63.100 0.217 0.000 0.771 189 P CB 1.060 32.828 31.700 0.114 0.000 0.864 190 T N 1.031 115.615 114.554 0.050 0.000 3.105 190 T HA 0.655 5.006 4.350 0.002 0.000 0.321 190 T C -0.483 174.302 174.700 0.141 0.000 1.135 190 T CA -0.374 61.719 62.100 -0.012 0.000 1.053 190 T CB 1.599 70.337 68.868 -0.217 0.000 1.133 190 T HN 0.697 nan 8.240 nan 0.000 0.463 191 G N 0.697 109.559 108.800 0.102 0.000 3.393 191 G HA2 0.438 4.399 3.960 0.002 0.000 0.676 191 G HA3 0.438 4.399 3.960 0.002 0.000 0.676 191 G C 0.634 175.555 174.900 0.035 0.000 1.224 191 G CA 0.118 45.320 45.100 0.170 0.000 1.109 191 G HN 1.786 nan 8.290 nan 0.000 0.519 192 G N 0.419 109.246 108.800 0.046 0.000 2.148 192 G HA2 -0.192 3.769 3.960 0.002 0.000 0.254 192 G HA3 -0.192 3.769 3.960 0.002 0.000 0.254 192 G C 0.573 175.480 174.900 0.011 0.000 0.981 192 G CA 0.434 45.544 45.100 0.017 0.000 0.670 192 G HN 1.529 nan 8.290 nan 0.000 0.528 193 I N 1.938 122.516 120.570 0.014 0.000 2.416 193 I HA 0.389 4.561 4.170 0.002 0.000 0.288 193 I C 0.443 176.584 176.117 0.039 0.000 1.051 193 I CA -0.133 61.186 61.300 0.033 0.000 1.375 193 I CB 0.720 38.750 38.000 0.050 0.000 1.407 193 I HN 0.395 nan 8.210 nan 0.000 0.516 194 D N 5.303 125.733 120.400 0.050 0.000 2.687 194 D HA 0.308 4.950 4.640 0.002 0.000 0.264 194 D C 0.711 177.035 176.300 0.039 0.000 1.091 194 D CA -0.774 53.245 54.000 0.031 0.000 1.123 194 D CB 0.832 41.647 40.800 0.024 0.000 1.407 194 D HN 0.254 nan 8.370 nan 0.000 0.591 195 L N -0.763 120.463 121.223 0.005 0.000 2.131 195 L HA -0.073 4.269 4.340 0.002 0.000 0.210 195 L C 2.238 179.139 176.870 0.053 0.000 1.092 195 L CA 1.364 56.209 54.840 0.007 0.000 0.759 195 L CB -0.379 41.670 42.059 -0.018 0.000 0.903 195 L HN 0.595 nan 8.230 nan 0.000 0.435 196 E N 0.941 121.168 120.200 0.045 0.000 2.152 196 E HA -0.190 4.161 4.350 0.002 0.000 0.192 196 E C 1.220 177.855 176.600 0.058 0.000 0.983 196 E CA 1.274 57.700 56.400 0.044 0.000 0.818 196 E CB 0.228 29.945 29.700 0.029 0.000 0.758 196 E HN 0.576 nan 8.360 nan 0.000 0.467 197 N N -1.038 117.706 118.700 0.073 0.000 2.170 197 N HA -0.088 4.653 4.740 0.002 0.000 0.222 197 N C 0.908 176.475 175.510 0.094 0.000 1.218 197 N CA -0.231 52.856 53.050 0.063 0.000 0.889 197 N CB -0.508 37.999 38.487 0.033 0.000 1.083 197 N HN 0.115 nan 8.380 nan 0.000 0.520 198 Y N 1.614 121.913 120.300 -0.003 0.000 2.109 198 Y HA 0.027 4.573 4.550 -0.007 0.000 0.285 198 Y C 1.990 177.900 175.900 0.016 0.000 1.131 198 Y CA 1.902 60.002 58.100 0.001 0.000 1.121 198 Y CB -0.125 38.335 38.460 -0.001 0.000 0.987 198 Y HN 0.099 nan 8.280 nan 0.000 0.495 199 E N -0.090 120.140 120.200 0.050 0.000 2.085 199 E HA -0.284 4.067 4.350 0.002 0.000 0.194 199 E C 2.152 178.704 176.600 -0.080 0.000 0.994 199 E CA 1.600 57.963 56.400 -0.062 0.000 0.801 199 E CB -0.157 29.572 29.700 0.047 0.000 0.743 199 E HN 0.623 nan 8.360 nan 0.000 0.453 200 E N 0.083 120.268 120.200 -0.025 0.000 2.208 200 E HA -0.073 4.278 4.350 0.002 0.000 0.193 200 E C 0.633 177.233 176.600 0.000 0.000 0.988 200 E CA 0.101 56.499 56.400 -0.004 0.000 0.828 200 E CB 0.216 29.926 29.700 0.016 0.000 0.763 200 E HN 0.131 nan 8.360 nan 0.000 0.478 204 I N 0.983 121.601 120.570 0.080 0.000 2.208 204 I HA -0.218 3.953 4.170 0.002 0.000 0.245 204 I C 2.083 178.197 176.117 -0.004 0.000 1.097 204 I CA 1.596 62.946 61.300 0.084 0.000 1.363 204 I CB -0.256 37.886 38.000 0.236 0.000 1.051 204 I HN 0.337 nan 8.210 nan 0.000 0.413 205 A N 0.689 123.535 122.820 0.044 0.000 1.930 205 A HA -0.106 4.216 4.320 0.002 0.000 0.217 205 A C 2.274 179.839 177.584 -0.031 0.000 1.175 205 A CA 1.232 53.240 52.037 -0.048 0.000 0.627 205 A CB -0.720 18.334 19.000 0.091 0.000 0.815 205 A HN 0.365 nan 8.150 nan 0.000 0.443 206 L N -0.426 120.793 121.223 -0.006 0.000 2.056 206 L HA -0.159 4.183 4.340 0.002 0.000 0.207 206 L C 1.942 178.801 176.870 -0.019 0.000 1.078 206 L CA 1.294 56.127 54.840 -0.012 0.000 0.749 206 L CB -0.577 41.476 42.059 -0.010 0.000 0.901 206 L HN 0.290 nan 8.230 nan 0.000 0.433 207 D N 0.341 120.729 120.400 -0.019 0.000 2.144 207 D HA -0.134 4.508 4.640 0.002 0.000 0.200 207 D C 2.194 178.475 176.300 -0.031 0.000 0.978 207 D CA 1.440 55.428 54.000 -0.020 0.000 0.833 207 D CB 0.002 40.793 40.800 -0.015 0.000 0.961 207 D HN 0.314 nan 8.370 nan 0.000 0.470 208 A N -0.005 122.784 122.820 -0.050 0.000 2.119 208 A HA 0.277 4.599 4.320 0.002 0.000 0.217 208 A C 1.805 179.363 177.584 -0.042 0.000 1.153 208 A CA 1.471 53.471 52.037 -0.062 0.000 0.692 208 A CB -0.278 18.656 19.000 -0.110 0.000 0.799 208 A HN 0.299 nan 8.150 nan 0.000 0.458 209 G N -1.462 107.319 108.800 -0.032 0.000 2.140 209 G HA2 -0.150 3.812 3.960 0.002 0.000 0.211 209 G HA3 -0.150 3.812 3.960 0.002 0.000 0.211 209 G C 0.053 174.949 174.900 -0.005 0.000 1.013 209 G CA -0.062 45.027 45.100 -0.018 0.000 0.705 209 G HN 0.827 nan 8.290 nan 0.000 0.508 210 V N 1.535 121.445 119.914 -0.006 0.000 2.599 210 V HA 0.311 4.433 4.120 0.002 0.000 0.300 210 V C 1.968 178.073 176.094 0.018 0.000 1.034 210 V CA 1.010 63.328 62.300 0.030 0.000 1.115 210 V CB 1.248 33.091 31.823 0.034 0.000 0.934 210 V HN 0.941 nan 8.190 nan 0.000 0.485 211 S N 3.518 119.245 115.700 0.046 0.000 2.414 211 S HA 0.064 4.535 4.470 0.002 0.000 0.227 211 S C 0.598 175.070 174.600 -0.214 0.000 1.022 211 S CA 0.440 58.619 58.200 -0.035 0.000 0.958 211 S CB 0.034 63.259 63.200 0.041 0.000 0.797 211 S HN 0.739 nan 8.310 nan 0.000 0.493 212 K N 0.563 120.778 120.400 -0.309 0.000 2.468 212 K HA 0.623 4.944 4.320 0.002 0.000 0.252 212 K C -1.489 175.010 176.600 -0.170 0.000 0.932 212 K CA -0.439 55.507 56.287 -0.569 0.000 0.794 212 K CB 2.219 33.735 32.500 -1.640 0.000 1.241 212 K HN 0.195 nan 8.250 nan 0.000 0.428 213 I N 3.395 123.977 120.570 0.019 0.000 2.545 213 I HA 0.466 4.637 4.170 0.002 0.000 0.292 213 I C -0.418 175.822 176.117 0.205 0.000 1.040 213 I CA -0.955 60.428 61.300 0.139 0.000 1.068 213 I CB 1.973 40.045 38.000 0.120 0.000 1.251 213 I HN 0.458 nan 8.210 nan 0.000 0.424 214 I N 6.906 127.601 120.570 0.208 0.000 2.623 214 I HA 0.262 4.433 4.170 0.002 0.000 0.275 214 I C -2.469 173.746 176.117 0.164 0.000 1.108 214 I CA -1.689 59.687 61.300 0.127 0.000 1.120 214 I CB 1.481 39.544 38.000 0.106 0.000 1.249 214 I HN 0.178 nan 8.210 nan 0.000 0.500 215 P HA 0.129 nan 4.420 nan 0.000 0.275 215 P C -0.934 176.406 177.300 0.066 0.000 1.227 215 P CA 0.020 63.232 63.100 0.186 0.000 0.781 215 P CB 0.625 32.494 31.700 0.281 0.000 0.906 216 H N 2.172 121.178 119.070 -0.106 0.000 2.556 216 H HA 0.447 5.005 4.556 0.002 0.000 0.310 216 H C -0.163 174.930 175.328 -0.391 0.000 1.057 216 H CA -0.154 55.696 56.048 -0.331 0.000 1.264 216 H CB 0.026 29.435 29.762 -0.587 0.000 1.404 216 H HN 0.213 nan 8.280 nan 0.000 0.462 217 I N 4.449 124.902 120.570 -0.196 0.000 2.411 217 I HA 0.177 4.348 4.170 0.002 0.000 0.284 217 I C -0.534 175.646 176.117 0.104 0.000 1.012 217 I CA -0.474 60.772 61.300 -0.091 0.000 1.119 217 I CB 0.391 38.348 38.000 -0.071 0.000 1.261 217 I HN 0.496 nan 8.210 nan 0.000 0.448 218 Y N 2.696 123.016 120.300 0.032 0.000 2.756 218 Y HA 0.122 4.674 4.550 0.002 0.000 0.131 218 Y C 2.314 178.221 175.900 0.013 0.000 0.878 218 Y CA -0.012 58.102 58.100 0.022 0.000 1.735 218 Y CB -1.001 37.481 38.460 0.037 0.000 1.144 218 Y HN 0.530 nan 8.280 nan 0.000 0.356 219 S N 0.085 115.914 115.700 0.216 0.000 2.474 219 S HA -0.130 4.342 4.470 0.002 0.000 0.235 219 S C 1.849 176.492 174.600 0.072 0.000 0.997 219 S CA 1.167 59.432 58.200 0.108 0.000 0.949 219 S CB -0.899 62.357 63.200 0.095 0.000 0.766 219 S HN 0.491 nan 8.310 nan 0.000 0.517 220 S N 2.717 118.460 115.700 0.071 0.000 2.428 220 S HA 0.027 4.498 4.470 0.002 0.000 0.230 220 S C 1.601 176.215 174.600 0.024 0.000 1.014 220 S CA 0.653 58.877 58.200 0.040 0.000 0.957 220 S CB -0.948 62.271 63.200 0.032 0.000 0.784 220 S HN 0.902 nan 8.310 nan 0.000 0.499 221 I N -1.753 118.834 120.570 0.028 0.000 3.889 221 I HA 0.552 4.724 4.170 0.002 0.000 0.332 221 I C -0.497 175.629 176.117 0.016 0.000 1.493 221 I CA -0.590 60.715 61.300 0.009 0.000 1.158 221 I CB -0.008 37.984 38.000 -0.013 0.000 1.117 221 I HN 0.060 nan 8.210 nan 0.000 0.411 222 I N 2.073 122.658 120.570 0.025 0.000 2.362 222 I HA 0.202 4.374 4.170 0.002 0.000 0.289 222 I C -0.381 175.742 176.117 0.011 0.000 0.994 222 I CA -0.581 60.730 61.300 0.018 0.000 1.158 222 I CB 1.415 39.428 38.000 0.021 0.000 1.315 222 I HN 0.074 nan 8.210 nan 0.000 0.451 223 D N 6.414 126.817 120.400 0.005 0.000 2.356 223 D HA -0.048 4.594 4.640 0.002 0.000 0.272 223 D C 1.086 177.388 176.300 0.002 0.000 1.337 223 D CA 0.535 54.537 54.000 0.003 0.000 0.970 223 D CB 0.703 41.503 40.800 0.000 0.000 1.092 223 D HN 0.368 nan 8.370 nan 0.000 0.516 224 K N 2.832 123.233 120.400 0.003 0.000 2.360 224 K HA -0.125 4.196 4.320 0.002 0.000 0.201 224 K C 1.723 178.322 176.600 -0.002 0.000 1.046 224 K CA 0.839 57.126 56.287 0.001 0.000 0.945 224 K CB 0.097 32.599 32.500 0.003 0.000 0.750 224 K HN 0.565 nan 8.250 nan 0.000 0.464 225 A N 0.553 123.372 122.820 -0.002 0.000 1.930 225 A HA -0.130 4.191 4.320 0.002 0.000 0.217 225 A C 2.052 179.634 177.584 -0.004 0.000 1.175 225 A CA 2.079 54.114 52.037 -0.003 0.000 0.627 225 A CB -0.436 18.562 19.000 -0.003 0.000 0.815 225 A HN 0.441 nan 8.150 nan 0.000 0.443 226 T N -5.576 108.976 114.554 -0.004 0.000 3.001 226 T HA 0.415 4.767 4.350 0.002 0.000 0.251 226 T C 1.431 176.129 174.700 -0.004 0.000 1.040 226 T CA 1.088 63.185 62.100 -0.004 0.000 0.985 226 T CB 0.214 69.080 68.868 -0.002 0.000 1.011 226 T HN 1.644 nan 8.240 nan 0.000 0.509 227 G N 2.091 110.888 108.800 -0.005 0.000 2.180 227 G HA2 -0.263 3.698 3.960 0.002 0.000 0.263 227 G HA3 -0.263 3.698 3.960 0.002 0.000 0.263 227 G C -0.125 174.774 174.900 -0.002 0.000 0.989 227 G CA 0.069 45.164 45.100 -0.008 0.000 0.692 227 G HN 0.606 nan 8.290 nan 0.000 0.526 228 N N 0.534 119.236 118.700 0.003 0.000 2.518 228 N HA 0.437 5.179 4.740 0.002 0.000 0.283 228 N C 0.336 175.851 175.510 0.008 0.000 1.119 228 N CA 0.043 53.099 53.050 0.009 0.000 0.983 228 N CB 0.937 39.429 38.487 0.008 0.000 1.139 228 N HN 0.094 nan 8.380 nan 0.000 0.465 229 T N 2.329 116.890 114.554 0.013 0.000 2.853 229 T HA 0.089 4.440 4.350 0.002 0.000 0.298 229 T C 0.678 175.380 174.700 0.004 0.000 0.978 229 T CA -0.064 62.043 62.100 0.011 0.000 1.152 229 T CB 0.108 68.987 68.868 0.017 0.000 0.914 229 T HN 0.143 nan 8.240 nan 0.000 0.539 230 R N 5.099 125.598 120.500 -0.003 0.000 2.399 230 R HA 0.090 4.431 4.340 0.002 0.000 0.324 230 R C -1.636 174.654 176.300 -0.016 0.000 1.030 230 R CA -1.375 54.720 56.100 -0.010 0.000 0.984 230 R CB 0.269 30.561 30.300 -0.013 0.000 0.961 230 R HN 0.436 nan 8.270 nan 0.000 0.433 231 P HA -0.213 nan 4.420 nan 0.000 0.220 231 P C 0.903 178.184 177.300 -0.031 0.000 1.148 231 P CA 0.973 64.061 63.100 -0.020 0.000 0.803 231 P CB 0.204 31.895 31.700 -0.013 0.000 0.782 232 E N 0.051 120.234 120.200 -0.029 0.000 2.204 232 E HA -0.193 4.159 4.350 0.002 0.000 0.194 232 E C 0.839 177.413 176.600 -0.043 0.000 0.989 232 E CA 1.335 57.715 56.400 -0.033 0.000 0.824 232 E CB -1.031 28.653 29.700 -0.026 0.000 0.756 232 E HN 0.200 nan 8.360 nan 0.000 0.477 233 D N 1.112 121.485 120.400 -0.044 0.000 2.183 233 D HA -0.056 4.585 4.640 0.002 0.000 0.203 233 D C 2.158 178.406 176.300 -0.088 0.000 0.969 233 D CA 0.808 54.772 54.000 -0.061 0.000 0.842 233 D CB -0.058 40.711 40.800 -0.052 0.000 0.957 233 D HN 0.063 nan 8.370 nan 0.000 0.484 234 V N 0.838 120.707 119.914 -0.075 0.000 2.407 234 V HA -0.220 3.902 4.120 0.002 0.000 0.248 234 V C 2.393 178.430 176.094 -0.096 0.000 1.055 234 V CA 1.413 63.660 62.300 -0.088 0.000 1.049 234 V CB -0.319 31.467 31.823 -0.062 0.000 0.662 234 V HN 0.182 nan 8.190 nan 0.000 0.455 235 K N -0.152 120.201 120.400 -0.079 0.000 2.026 235 K HA -0.179 4.143 4.320 0.002 0.000 0.208 235 K C 2.224 178.774 176.600 -0.083 0.000 1.048 235 K CA 1.987 58.227 56.287 -0.078 0.000 0.929 235 K CB -0.332 32.132 32.500 -0.061 0.000 0.713 235 K HN 0.525 nan 8.250 nan 0.000 0.439 236 T N 2.229 116.736 114.554 -0.079 0.000 2.720 236 T HA -0.161 4.190 4.350 0.002 0.000 0.268 236 T C 1.897 176.534 174.700 -0.106 0.000 1.037 236 T CA 1.303 63.358 62.100 -0.076 0.000 1.144 236 T CB -0.202 68.625 68.868 -0.069 0.000 0.864 236 T HN 0.150 nan 8.240 nan 0.000 0.444 237 L N 0.160 121.280 121.223 -0.171 0.000 2.017 237 L HA -0.067 4.274 4.340 0.002 0.000 0.208 237 L C 2.476 179.252 176.870 -0.156 0.000 1.073 237 L CA 0.894 55.562 54.840 -0.287 0.000 0.745 237 L CB -0.560 41.257 42.059 -0.404 0.000 0.894 237 L HN 0.209 nan 8.230 nan 0.000 0.432 238 L N -0.321 120.825 121.223 -0.128 0.000 2.079 238 L HA -0.117 4.225 4.340 0.002 0.000 0.210 238 L C 0.972 177.768 176.870 -0.123 0.000 1.081 238 L CA 1.529 56.294 54.840 -0.125 0.000 0.752 238 L CB -0.490 41.488 42.059 -0.135 0.000 0.896 238 L HN 0.168 nan 8.230 nan 0.000 0.433 242 K N 1.587 121.970 120.400 -0.028 0.000 2.147 242 K HA 0.022 4.344 4.320 0.002 0.000 0.205 242 K C 2.133 178.778 176.600 0.075 0.000 1.049 242 K CA 1.209 57.502 56.287 0.010 0.000 0.936 242 K CB 0.021 32.463 32.500 -0.096 0.000 0.722 242 K HN 0.172 nan 8.250 nan 0.000 0.446 243 K N 0.938 121.370 120.400 0.053 0.000 2.097 243 K HA -0.076 4.246 4.320 0.002 0.000 0.205 243 K C 1.921 178.553 176.600 0.054 0.000 1.050 243 K CA 0.887 57.205 56.287 0.051 0.000 0.938 243 K CB 0.048 32.574 32.500 0.044 0.000 0.718 243 K HN 0.072 nan 8.250 nan 0.000 0.442 244 L N 0.829 122.090 121.223 0.062 0.000 2.201 244 L HA -0.105 4.237 4.340 0.002 0.000 0.212 244 L C 1.395 178.293 176.870 0.046 0.000 1.105 244 L CA 0.736 55.602 54.840 0.043 0.000 0.775 244 L CB -0.007 42.068 42.059 0.027 0.000 0.913 244 L HN 0.189 nan 8.230 nan 0.000 0.440 245 L N -0.246 121.024 121.223 0.078 0.000 2.848 245 L HA 0.281 4.623 4.340 0.002 0.000 0.240 245 L C -0.397 176.505 176.870 0.053 0.000 1.232 245 L CA -0.101 54.777 54.840 0.062 0.000 1.031 245 L CB 0.210 42.320 42.059 0.084 0.000 1.338 245 L HN 0.122 nan 8.230 nan 0.000 0.509 246 L N 0.000 121.252 121.223 0.048 0.000 2.949 246 L HA 0.000 4.341 4.340 0.002 0.000 0.249 246 L CA 0.000 54.863 54.840 0.038 0.000 0.813 246 L CB 0.000 42.091 42.059 0.054 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502