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 3f6l_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLAVDQTRYI FRGDEDALTI TVTNNDKERT FGGQAWVDNI VEKDTRPTFV DATA SEQUENCE VTPSFFKVKP NGQQTLRIIM ASDHLPKDKE SVYWLNLQDI PPALEGSGIA DATA SEQUENCE VALRTKLKLF YRPKALLEGR KGAEEGISLQ SRPDGRTMLV NTTPYIFAIG DATA SEQUENCE SLLDGNGKKI ATDNGTTQKL LMFMPGDEVQ VKGNVVKVDS LNDYGELQTW DATA SEQUENCE TINK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.235 174.600 -0.608 0.000 1.055 1 S CA 0.000 57.509 58.200 -1.152 0.000 1.107 1 S CB 0.000 62.901 63.200 -0.499 0.000 0.593 2 L N 2.894 123.852 121.223 -0.441 0.000 2.326 2 L HA 0.815 5.156 4.340 0.003 0.000 0.278 2 L C 0.375 177.197 176.870 -0.079 0.000 1.092 2 L CA -0.361 54.381 54.840 -0.164 0.000 0.810 2 L CB 1.134 43.173 42.059 -0.033 0.000 1.153 2 L HN 0.803 nan 8.230 nan 0.000 0.439 3 A N 2.542 125.343 122.820 -0.032 0.000 2.594 3 A HA 0.786 5.107 4.320 0.003 0.000 0.295 3 A C -0.792 176.812 177.584 0.033 0.000 1.071 3 A CA -0.588 51.449 52.037 -0.001 0.000 0.685 3 A CB 1.838 20.826 19.000 -0.019 0.000 1.285 3 A HN 0.454 nan 8.150 nan 0.000 0.405 4 V N -0.450 119.503 119.914 0.064 0.000 2.975 4 V HA 0.543 4.665 4.120 0.003 0.000 0.318 4 V C 0.891 177.052 176.094 0.111 0.000 1.077 4 V CA -0.019 62.347 62.300 0.110 0.000 1.000 4 V CB 1.396 33.332 31.823 0.188 0.000 1.066 4 V HN 0.956 nan 8.190 nan 0.000 0.452 5 D N 0.532 121.016 120.400 0.140 0.000 2.097 5 D HA -0.121 4.521 4.640 0.003 0.000 0.197 5 D C 0.726 177.029 176.300 0.005 0.000 0.984 5 D CA 1.177 55.221 54.000 0.073 0.000 0.826 5 D CB 0.044 40.888 40.800 0.074 0.000 0.973 5 D HN 0.773 nan 8.370 nan 0.000 0.460 6 Q N -0.471 119.298 119.800 -0.051 0.000 2.195 6 Q HA 0.390 4.732 4.340 0.003 0.000 0.250 6 Q C 0.990 176.855 176.000 -0.225 0.000 0.988 6 Q CA -0.131 55.468 55.803 -0.340 0.000 0.911 6 Q CB 1.606 29.784 28.738 -0.933 0.000 1.258 6 Q HN 0.228 nan 8.270 nan 0.000 0.475 7 T N -2.518 111.920 114.554 -0.194 0.000 3.037 7 T HA 0.111 4.463 4.350 0.003 0.000 0.251 7 T C 0.447 175.143 174.700 -0.008 0.000 1.079 7 T CA -0.062 62.008 62.100 -0.049 0.000 1.067 7 T CB 0.285 69.145 68.868 -0.014 0.000 0.948 7 T HN 0.560 nan 8.240 nan 0.000 0.496 8 R N -0.349 120.071 120.500 -0.133 0.000 2.710 8 R HA 0.493 4.835 4.340 0.003 0.000 0.270 8 R C -2.336 173.850 176.300 -0.190 0.000 1.021 8 R CA -0.934 55.189 56.100 0.039 0.000 0.889 8 R CB 0.514 30.964 30.300 0.249 0.000 1.243 8 R HN 0.240 nan 8.270 nan 0.000 0.464 9 Y N 0.301 120.702 120.300 0.168 0.000 2.545 9 Y HA 0.631 5.183 4.550 0.002 0.000 0.348 9 Y C 0.071 176.088 175.900 0.195 0.000 1.002 9 Y CA -0.949 57.215 58.100 0.107 0.000 1.039 9 Y CB 2.605 41.086 38.460 0.034 0.000 1.271 9 Y HN 0.421 nan 8.280 nan 0.000 0.467 10 I N 2.726 123.449 120.570 0.254 0.000 2.410 10 I HA 0.197 4.369 4.170 0.003 0.000 0.286 10 I C -1.327 174.875 176.117 0.142 0.000 1.009 10 I CA -0.612 60.806 61.300 0.197 0.000 1.111 10 I CB 1.276 39.309 38.000 0.055 0.000 1.262 10 I HN 0.419 nan 8.210 nan 0.000 0.443 11 F N 6.932 126.909 119.950 0.045 0.000 2.390 11 F HA 0.397 4.925 4.527 0.003 0.000 0.361 11 F C 0.552 176.297 175.800 -0.091 0.000 1.124 11 F CA -0.474 57.536 58.000 0.017 0.000 1.149 11 F CB 0.374 39.414 39.000 0.066 0.000 1.160 11 F HN 0.329 nan 8.300 nan 0.000 0.501 12 R N 3.756 124.261 120.500 0.009 0.000 2.265 12 R HA 0.259 4.600 4.340 0.003 0.000 0.314 12 R C 1.368 177.702 176.300 0.056 0.000 1.053 12 R CA 0.109 56.187 56.100 -0.037 0.000 0.931 12 R CB 0.744 31.009 30.300 -0.057 0.000 1.024 12 R HN 0.916 nan 8.270 nan 0.000 0.457 13 G N 2.432 111.168 108.800 -0.107 0.000 2.499 13 G HA2 -0.300 3.662 3.960 0.003 0.000 0.221 13 G HA3 -0.300 3.662 3.960 0.003 0.000 0.221 13 G C 0.806 175.809 174.900 0.171 0.000 1.109 13 G CA 0.875 46.009 45.100 0.056 0.000 0.749 13 G HN 0.768 nan 8.290 nan 0.000 0.568 14 D N 0.008 120.459 120.400 0.084 0.000 2.336 14 D HA 0.045 4.687 4.640 0.003 0.000 0.229 14 D C 0.321 176.663 176.300 0.070 0.000 1.061 14 D CA 0.081 54.124 54.000 0.072 0.000 0.875 14 D CB 0.060 40.880 40.800 0.034 0.000 0.904 14 D HN 0.168 nan 8.370 nan 0.000 0.525 15 E N 0.495 120.753 120.200 0.096 0.000 2.207 15 E HA 0.153 4.504 4.350 0.003 0.000 0.270 15 E C 0.179 176.872 176.600 0.155 0.000 0.927 15 E CA -0.554 55.864 56.400 0.031 0.000 0.799 15 E CB 1.878 31.478 29.700 -0.166 0.000 1.172 15 E HN -0.090 nan 8.360 nan 0.000 0.404 16 D N 0.569 121.030 120.400 0.101 0.000 2.194 16 D HA 0.075 4.717 4.640 0.003 0.000 0.204 16 D C 0.347 176.792 176.300 0.242 0.000 0.964 16 D CA 0.850 54.947 54.000 0.162 0.000 0.846 16 D CB 0.450 41.303 40.800 0.089 0.000 0.962 16 D HN 0.442 nan 8.370 nan 0.000 0.490 17 A N -0.428 122.439 122.820 0.078 0.000 2.599 17 A HA 0.577 4.898 4.320 0.003 0.000 0.290 17 A C -1.849 175.537 177.584 -0.330 0.000 1.101 17 A CA -0.629 51.437 52.037 0.047 0.000 0.674 17 A CB 1.107 20.160 19.000 0.089 0.000 1.277 17 A HN 0.070 nan 8.150 nan 0.000 0.419 18 L N 2.521 123.557 121.223 -0.311 0.000 2.337 18 L HA 0.458 4.799 4.340 0.003 0.000 0.269 18 L C 0.347 177.120 176.870 -0.162 0.000 1.018 18 L CA -0.287 54.350 54.840 -0.338 0.000 0.876 18 L CB 1.066 42.880 42.059 -0.408 0.000 1.236 18 L HN 0.999 nan 8.230 nan 0.000 0.436 19 T N 2.576 117.052 114.554 -0.130 0.000 2.851 19 T HA 0.496 4.848 4.350 0.003 0.000 0.298 19 T C -0.090 174.544 174.700 -0.110 0.000 0.977 19 T CA -0.280 61.759 62.100 -0.102 0.000 1.126 19 T CB 0.960 69.784 68.868 -0.074 0.000 0.916 19 T HN 0.430 nan 8.240 nan 0.000 0.529 20 I N 2.220 122.704 120.570 -0.144 0.000 2.689 20 I HA 0.427 4.599 4.170 0.003 0.000 0.299 20 I C 0.214 176.267 176.117 -0.106 0.000 1.059 20 I CA -0.996 60.207 61.300 -0.162 0.000 1.055 20 I CB 2.612 40.378 38.000 -0.390 0.000 1.243 20 I HN 0.726 nan 8.210 nan 0.000 0.425 21 T N 5.348 119.879 114.554 -0.038 0.000 2.779 21 T HA 0.577 4.928 4.350 0.003 0.000 0.280 21 T C -0.846 173.851 174.700 -0.006 0.000 0.987 21 T CA -0.549 61.533 62.100 -0.031 0.000 0.966 21 T CB 0.898 69.761 68.868 -0.007 0.000 0.933 21 T HN 0.430 nan 8.240 nan 0.000 0.442 22 V N 3.353 123.254 119.914 -0.022 0.000 2.630 22 V HA 0.967 5.088 4.120 0.003 0.000 0.305 22 V C -0.205 175.906 176.094 0.029 0.000 1.046 22 V CA -0.350 61.964 62.300 0.023 0.000 0.934 22 V CB 1.657 33.521 31.823 0.069 0.000 1.003 22 V HN 1.029 nan 8.190 nan 0.000 0.451 23 T N 2.492 117.062 114.554 0.028 0.000 2.893 23 T HA 0.428 4.780 4.350 0.003 0.000 0.293 23 T C -0.860 173.831 174.700 -0.015 0.000 1.027 23 T CA -0.624 61.483 62.100 0.012 0.000 0.988 23 T CB 1.535 70.404 68.868 0.003 0.000 1.043 23 T HN 1.041 nan 8.240 nan 0.000 0.461 24 N N 3.035 121.726 118.700 -0.016 0.000 2.420 24 N HA 0.294 5.035 4.740 0.003 0.000 0.249 24 N C 0.413 175.873 175.510 -0.082 0.000 1.033 24 N CA -0.248 52.759 53.050 -0.071 0.000 0.944 24 N CB 0.173 38.660 38.487 -0.001 0.000 1.113 24 N HN 0.728 nan 8.380 nan 0.000 0.502 25 N N 1.531 120.145 118.700 -0.142 0.000 2.449 25 N HA -0.039 4.702 4.740 0.003 0.000 0.191 25 N C -0.696 174.766 175.510 -0.081 0.000 1.161 25 N CA 0.089 53.080 53.050 -0.098 0.000 0.863 25 N CB 0.357 38.782 38.487 -0.102 0.000 0.980 25 N HN 0.515 nan 8.380 nan 0.000 0.458 26 D N 0.742 121.092 120.400 -0.083 0.000 2.274 26 D HA 0.115 4.757 4.640 0.003 0.000 0.239 26 D C 0.759 177.084 176.300 0.041 0.000 1.104 26 D CA 0.008 54.012 54.000 0.007 0.000 0.840 26 D CB 1.175 42.042 40.800 0.112 0.000 1.100 26 D HN 0.147 nan 8.370 nan 0.000 0.477 27 K N 3.108 123.529 120.400 0.035 0.000 2.432 27 K HA -0.030 4.291 4.320 0.003 0.000 0.196 27 K C 1.456 178.081 176.600 0.043 0.000 1.038 27 K CA 0.963 57.269 56.287 0.032 0.000 0.986 27 K CB -0.068 32.445 32.500 0.022 0.000 0.782 27 K HN 0.595 nan 8.250 nan 0.000 0.485 28 E N -1.033 119.202 120.200 0.058 0.000 2.192 28 E HA 0.127 4.479 4.350 0.003 0.000 0.196 28 E C 1.113 177.751 176.600 0.063 0.000 0.922 28 E CA 0.272 56.704 56.400 0.053 0.000 0.924 28 E CB 0.499 30.227 29.700 0.046 0.000 0.911 28 E HN 0.433 nan 8.360 nan 0.000 0.478 29 R N 2.019 122.577 120.500 0.098 0.000 2.428 29 R HA 0.320 4.662 4.340 0.003 0.000 0.294 29 R C 0.142 176.529 176.300 0.146 0.000 1.000 29 R CA -0.242 55.910 56.100 0.087 0.000 0.960 29 R CB -0.021 30.308 30.300 0.050 0.000 1.076 29 R HN 0.192 nan 8.270 nan 0.000 0.475 30 T N -0.501 114.099 114.554 0.076 0.000 2.901 30 T HA 0.567 4.919 4.350 0.003 0.000 0.301 30 T C -0.369 174.380 174.700 0.082 0.000 1.012 30 T CA -0.158 62.001 62.100 0.097 0.000 1.135 30 T CB 0.055 68.945 68.868 0.036 0.000 0.936 30 T HN 0.339 nan 8.240 nan 0.000 0.539 31 F N 1.336 121.265 119.950 -0.034 0.000 2.458 31 F HA 0.644 5.172 4.527 0.001 0.000 0.330 31 F C 1.033 176.756 175.800 -0.129 0.000 1.082 31 F CA -0.371 57.591 58.000 -0.064 0.000 0.995 31 F CB 1.782 40.755 39.000 -0.046 0.000 1.170 31 F HN 0.979 nan 8.300 nan 0.000 0.478 32 G N 0.359 109.096 108.800 -0.106 0.000 2.451 32 G HA2 0.563 4.525 3.960 0.003 0.000 0.303 32 G HA3 0.563 4.525 3.960 0.003 0.000 0.303 32 G C -0.793 173.908 174.900 -0.332 0.000 1.166 32 G CA -0.595 44.341 45.100 -0.274 0.000 0.884 32 G HN 0.933 nan 8.290 nan 0.000 0.514 33 G N -0.617 107.721 108.800 -0.772 0.000 2.731 33 G HA2 0.548 4.509 3.960 0.003 0.000 0.298 33 G HA3 0.548 4.509 3.960 0.003 0.000 0.298 33 G C -1.345 172.998 174.900 -0.929 0.000 1.424 33 G CA -0.449 44.062 45.100 -0.981 0.000 1.029 33 G HN 0.661 nan 8.290 nan 0.000 0.518 34 Q N 0.398 120.075 119.800 -0.206 0.000 2.356 34 Q HA 0.716 5.058 4.340 0.003 0.000 0.270 34 Q C -1.075 175.199 176.000 0.457 0.000 1.058 34 Q CA -0.892 55.054 55.803 0.239 0.000 0.802 34 Q CB 2.246 31.214 28.738 0.384 0.000 1.303 34 Q HN 0.907 nan 8.270 nan 0.000 0.444 35 A N 3.573 126.743 122.820 0.583 0.000 2.393 35 A HA 0.846 5.168 4.320 0.003 0.000 0.306 35 A C -1.907 176.004 177.584 0.546 0.000 1.050 35 A CA -0.544 51.769 52.037 0.459 0.000 0.724 35 A CB 0.720 19.931 19.000 0.351 0.000 1.248 35 A HN 0.827 nan 8.150 nan 0.000 0.424 36 W N 0.322 121.705 121.300 0.139 0.000 3.005 36 W HA 0.678 5.340 4.660 0.002 0.000 0.343 36 W C -2.285 174.311 176.519 0.127 0.000 1.243 36 W CA -1.063 56.355 57.345 0.122 0.000 1.186 36 W CB 0.852 30.378 29.460 0.111 0.000 1.453 36 W HN 0.493 nan 8.180 nan 0.000 0.575 37 V N 2.728 122.791 119.914 0.249 0.000 2.448 37 V HA 0.293 4.415 4.120 0.003 0.000 0.295 37 V C -0.725 175.559 176.094 0.317 0.000 1.025 37 V CA -0.474 61.925 62.300 0.164 0.000 0.859 37 V CB 1.274 33.194 31.823 0.162 0.000 0.988 37 V HN 0.514 nan 8.190 nan 0.000 0.431 38 D N 2.995 123.585 120.400 0.317 0.000 2.193 38 D HA 0.336 4.978 4.640 0.003 0.000 0.249 38 D C -0.223 176.306 176.300 0.382 0.000 1.034 38 D CA -0.345 53.889 54.000 0.390 0.000 0.902 38 D CB 1.224 42.284 40.800 0.433 0.000 1.182 38 D HN 0.434 nan 8.370 nan 0.000 0.436 39 N N 0.996 119.902 118.700 0.342 0.000 2.503 39 N HA 0.280 5.022 4.740 0.003 0.000 0.267 39 N C 0.153 175.776 175.510 0.189 0.000 1.214 39 N CA -0.037 53.221 53.050 0.346 0.000 0.959 39 N CB 1.163 39.815 38.487 0.276 0.000 1.142 39 N HN 0.328 nan 8.380 nan 0.000 0.455 40 I N 0.525 121.098 120.570 0.004 0.000 2.944 40 I HA 0.321 4.492 4.170 0.003 0.000 0.334 40 I C 0.815 176.884 176.117 -0.080 0.000 1.420 40 I CA -0.120 61.147 61.300 -0.056 0.000 0.856 40 I CB 0.201 38.053 38.000 -0.247 0.000 2.091 40 I HN 0.388 nan 8.210 nan 0.000 0.571 41 V N 0.204 120.115 119.914 -0.004 0.000 5.687 41 V HA 0.103 4.224 4.120 0.003 0.000 0.851 41 V C -0.101 176.015 176.094 0.036 0.000 2.503 41 V CA -0.120 62.178 62.300 -0.003 0.000 4.074 41 V CB -0.120 31.674 31.823 -0.048 0.000 0.820 41 V HN 0.202 nan 8.190 nan 0.000 0.564 42 E N 1.714 121.956 120.200 0.070 0.000 2.156 42 E HA 0.660 5.012 4.350 0.003 0.000 0.279 42 E C 0.947 177.570 176.600 0.039 0.000 0.965 42 E CA 0.338 56.776 56.400 0.063 0.000 0.789 42 E CB 1.662 31.427 29.700 0.109 0.000 1.098 42 E HN 0.508 nan 8.360 nan 0.000 0.397 43 K N 2.167 122.572 120.400 0.009 0.000 2.525 43 K HA -0.021 4.301 4.320 0.003 0.000 0.192 43 K C 0.353 176.950 176.600 -0.006 0.000 1.029 43 K CA 0.763 57.053 56.287 0.004 0.000 1.029 43 K CB -0.266 32.230 32.500 -0.007 0.000 0.814 43 K HN 0.444 nan 8.250 nan 0.000 0.503 44 D N -0.388 120.002 120.400 -0.018 0.000 2.255 44 D HA 0.105 4.746 4.640 0.003 0.000 0.249 44 D C 1.385 177.686 176.300 0.002 0.000 1.078 44 D CA 0.516 54.497 54.000 -0.031 0.000 0.896 44 D CB 1.903 42.651 40.800 -0.087 0.000 1.194 44 D HN 0.228 nan 8.370 nan 0.000 0.429 45 T N 0.516 115.069 114.554 -0.001 0.000 3.081 45 T HA 0.011 4.363 4.350 0.003 0.000 0.255 45 T C 1.108 175.817 174.700 0.015 0.000 1.113 45 T CA -0.151 61.958 62.100 0.015 0.000 1.082 45 T CB 0.025 68.895 68.868 0.003 0.000 0.939 45 T HN 0.286 nan 8.240 nan 0.000 0.506 46 R N 2.910 123.407 120.500 -0.005 0.000 2.446 46 R HA 0.168 4.510 4.340 0.003 0.000 0.314 46 R C -2.609 173.697 176.300 0.009 0.000 1.003 46 R CA -1.460 54.634 56.100 -0.010 0.000 1.018 46 R CB -0.061 30.217 30.300 -0.037 0.000 0.945 46 R HN 0.176 nan 8.270 nan 0.000 0.419 47 P HA -0.013 nan 4.420 nan 0.000 0.267 47 P C 0.424 177.685 177.300 -0.065 0.000 1.209 47 P CA 0.077 63.192 63.100 0.025 0.000 0.763 47 P CB 1.201 32.931 31.700 0.050 0.000 0.816 48 T N 0.044 114.515 114.554 -0.138 0.000 2.978 48 T HA 0.078 4.429 4.350 0.003 0.000 0.262 48 T C 0.289 174.517 174.700 -0.786 0.000 1.063 48 T CA 0.718 62.542 62.100 -0.460 0.000 1.140 48 T CB -0.427 68.068 68.868 -0.621 0.000 0.886 48 T HN 0.171 nan 8.240 nan 0.000 0.470 49 F N 0.487 120.272 119.950 -0.276 0.000 2.520 49 F HA 0.694 5.223 4.527 0.003 0.000 0.322 49 F C -0.501 175.256 175.800 -0.073 0.000 1.103 49 F CA -1.258 56.602 58.000 -0.234 0.000 0.926 49 F CB 2.350 41.168 39.000 -0.303 0.000 1.154 49 F HN -0.187 nan 8.300 nan 0.000 0.453 50 V N 3.569 123.578 119.914 0.158 0.000 2.715 50 V HA 0.623 4.745 4.120 0.003 0.000 0.310 50 V C -0.926 175.255 176.094 0.145 0.000 1.054 50 V CA -0.795 61.585 62.300 0.132 0.000 0.928 50 V CB 2.415 34.285 31.823 0.078 0.000 1.007 50 V HN 0.477 nan 8.190 nan 0.000 0.437 51 V N 3.341 123.340 119.914 0.143 0.000 2.448 51 V HA 0.670 4.791 4.120 0.003 0.000 0.295 51 V C -0.126 176.030 176.094 0.103 0.000 1.025 51 V CA -0.504 61.864 62.300 0.113 0.000 0.859 51 V CB 1.931 33.830 31.823 0.127 0.000 0.988 51 V HN 1.003 nan 8.190 nan 0.000 0.431 52 T N 3.377 117.964 114.554 0.054 0.000 2.841 52 T HA 0.604 4.956 4.350 0.003 0.000 0.285 52 T C -2.853 171.826 174.700 -0.034 0.000 0.991 52 T CA -1.974 60.151 62.100 0.041 0.000 0.966 52 T CB 2.215 71.110 68.868 0.045 0.000 0.962 52 T HN 0.471 nan 8.240 nan 0.000 0.438 53 P HA 0.211 nan 4.420 nan 0.000 0.274 53 P C 0.730 178.131 177.300 0.168 0.000 1.231 53 P CA -0.530 62.606 63.100 0.060 0.000 0.790 53 P CB 1.200 32.944 31.700 0.073 0.000 0.951 54 S N 1.318 117.200 115.700 0.303 0.000 2.486 54 S HA 0.136 4.608 4.470 0.003 0.000 0.220 54 S C 0.278 175.238 174.600 0.600 0.000 1.011 54 S CA -0.061 58.384 58.200 0.409 0.000 0.921 54 S CB -0.346 63.036 63.200 0.303 0.000 0.785 54 S HN 0.468 nan 8.310 nan 0.000 0.517 55 F N 2.287 122.463 119.950 0.377 0.000 2.536 55 F HA 0.661 5.190 4.527 0.003 0.000 0.322 55 F C -1.180 174.818 175.800 0.331 0.000 1.144 55 F CA -1.574 56.565 58.000 0.232 0.000 0.924 55 F CB 1.296 40.360 39.000 0.106 0.000 1.181 55 F HN 0.223 nan 8.300 nan 0.000 0.438 56 F N 2.392 122.115 119.950 -0.378 0.000 2.779 56 F HA 0.888 5.417 4.527 0.003 0.000 0.316 56 F C -1.292 174.338 175.800 -0.283 0.000 1.164 56 F CA -1.148 56.709 58.000 -0.238 0.000 0.924 56 F CB 0.585 39.542 39.000 -0.071 0.000 1.348 56 F HN 0.491 nan 8.300 nan 0.000 0.467 57 K N 0.121 120.535 120.400 0.023 0.000 2.385 57 K HA 0.896 5.217 4.320 0.003 0.000 0.248 57 K C -1.983 174.696 176.600 0.131 0.000 0.955 57 K CA -0.660 55.612 56.287 -0.025 0.000 0.816 57 K CB 1.815 34.288 32.500 -0.046 0.000 1.250 57 K HN 0.951 nan 8.250 nan 0.000 0.434 58 V N 1.545 121.529 119.914 0.118 0.000 2.525 58 V HA 0.710 4.831 4.120 0.003 0.000 0.299 58 V C 0.479 176.637 176.094 0.107 0.000 1.034 58 V CA -1.238 61.144 62.300 0.138 0.000 0.863 58 V CB 0.909 32.834 31.823 0.170 0.000 0.999 58 V HN 1.200 nan 8.190 nan 0.000 0.423 59 K N 5.269 125.715 120.400 0.078 0.000 2.380 59 K HA 0.451 4.772 4.320 0.003 0.000 0.267 59 K C -2.634 174.009 176.600 0.070 0.000 0.990 59 K CA -1.153 55.173 56.287 0.064 0.000 0.946 59 K CB -0.620 31.907 32.500 0.045 0.000 0.937 59 K HN 0.595 nan 8.250 nan 0.000 0.491 60 P HA 0.058 nan 4.420 nan 0.000 0.265 60 P C -0.134 177.190 177.300 0.040 0.000 1.193 60 P CA 0.598 63.737 63.100 0.065 0.000 0.765 60 P CB 0.200 31.937 31.700 0.061 0.000 0.823 61 N N -0.746 117.970 118.700 0.027 0.000 2.929 61 N HA -0.186 4.556 4.740 0.003 0.000 0.234 61 N C 0.835 176.356 175.510 0.018 0.000 0.908 61 N CA 0.946 54.005 53.050 0.016 0.000 0.993 61 N CB -1.297 37.200 38.487 0.016 0.000 1.075 61 N HN 0.626 nan 8.380 nan 0.000 0.603 62 G N -0.201 108.616 108.800 0.028 0.000 2.621 62 G HA2 0.477 4.439 3.960 0.003 0.000 0.271 62 G HA3 0.477 4.439 3.960 0.003 0.000 0.271 62 G C -0.288 174.629 174.900 0.028 0.000 1.236 62 G CA -0.002 45.116 45.100 0.030 0.000 0.958 62 G HN 0.170 nan 8.290 nan 0.000 0.512 63 Q N -1.587 118.229 119.800 0.026 0.000 2.484 63 Q HA 0.563 4.905 4.340 0.003 0.000 0.285 63 Q C -1.399 174.608 176.000 0.013 0.000 1.097 63 Q CA -0.781 55.033 55.803 0.018 0.000 0.802 63 Q CB 2.476 31.216 28.738 0.004 0.000 1.444 63 Q HN 0.424 nan 8.270 nan 0.000 0.429 64 Q N 0.885 120.677 119.800 -0.015 0.000 2.444 64 Q HA 0.221 4.563 4.340 0.003 0.000 0.239 64 Q C -1.528 174.379 176.000 -0.156 0.000 0.853 64 Q CA -0.328 55.428 55.803 -0.080 0.000 0.856 64 Q CB 1.506 30.199 28.738 -0.075 0.000 1.413 64 Q HN 0.721 nan 8.270 nan 0.000 0.437 65 T N 1.272 115.745 114.554 -0.134 0.000 2.898 65 T HA 0.619 4.970 4.350 0.003 0.000 0.301 65 T C 0.089 174.662 174.700 -0.211 0.000 1.049 65 T CA -0.472 61.544 62.100 -0.139 0.000 1.095 65 T CB 0.432 69.246 68.868 -0.090 0.000 0.976 65 T HN 0.531 nan 8.240 nan 0.000 0.539 66 L N 2.233 123.338 121.223 -0.197 0.000 2.406 66 L HA 0.446 4.788 4.340 0.003 0.000 0.270 66 L C 0.321 177.113 176.870 -0.129 0.000 0.982 66 L CA -0.958 53.759 54.840 -0.204 0.000 0.843 66 L CB 1.846 43.756 42.059 -0.249 0.000 1.225 66 L HN 0.638 nan 8.230 nan 0.000 0.412 67 R N 3.778 124.229 120.500 -0.081 0.000 2.298 67 R HA 0.525 4.867 4.340 0.003 0.000 0.310 67 R C -0.639 175.668 176.300 0.011 0.000 1.068 67 R CA -0.182 55.897 56.100 -0.036 0.000 0.957 67 R CB 1.110 31.404 30.300 -0.010 0.000 1.003 67 R HN 0.493 nan 8.270 nan 0.000 0.454 68 I N 5.250 125.846 120.570 0.044 0.000 2.339 68 I HA 0.362 4.533 4.170 0.003 0.000 0.290 68 I C -0.066 176.275 176.117 0.374 0.000 0.994 68 I CA -0.680 60.712 61.300 0.154 0.000 1.191 68 I CB 1.367 39.428 38.000 0.103 0.000 1.343 68 I HN 0.556 nan 8.210 nan 0.000 0.458 69 I N 6.535 127.310 120.570 0.342 0.000 2.545 69 I HA 0.422 4.594 4.170 0.003 0.000 0.292 69 I C -0.486 175.761 176.117 0.216 0.000 1.040 69 I CA -0.839 60.677 61.300 0.360 0.000 1.068 69 I CB 2.077 40.194 38.000 0.195 0.000 1.251 69 I HN 0.642 nan 8.210 nan 0.000 0.424 70 M N 7.140 126.765 119.600 0.042 0.000 2.350 70 M HA 0.259 4.741 4.480 0.003 0.000 0.338 70 M C 0.478 176.582 176.300 -0.326 0.000 1.559 70 M CA 0.253 55.268 55.300 -0.476 0.000 1.217 70 M CB 1.102 33.347 32.600 -0.591 0.000 1.808 70 M HN 0.930 nan 8.290 nan 0.000 0.458 71 A N 3.647 126.252 122.820 -0.358 0.000 2.044 71 A HA 0.104 4.426 4.320 0.003 0.000 0.213 71 A C 0.904 178.359 177.584 -0.215 0.000 1.169 71 A CA 0.448 52.364 52.037 -0.203 0.000 0.724 71 A CB 0.240 19.163 19.000 -0.128 0.000 0.840 71 A HN 0.670 nan 8.150 nan 0.000 0.463 72 S N 1.262 116.764 115.700 -0.329 0.000 2.478 72 S HA 0.386 4.858 4.470 0.003 0.000 0.312 72 S C -1.058 173.347 174.600 -0.325 0.000 1.094 72 S CA -0.625 57.443 58.200 -0.220 0.000 1.081 72 S CB 0.854 64.014 63.200 -0.067 0.000 1.007 72 S HN 0.389 nan 8.310 nan 0.000 0.475 73 D N 4.324 124.606 120.400 -0.197 0.000 2.943 73 D HA 0.083 4.725 4.640 0.003 0.000 0.249 73 D C 0.803 177.025 176.300 -0.130 0.000 1.231 73 D CA -0.390 53.482 54.000 -0.214 0.000 0.979 73 D CB -0.415 40.309 40.800 -0.126 0.000 1.053 73 D HN 0.874 nan 8.370 nan 0.000 0.504 74 H N -0.523 118.430 119.070 -0.194 0.000 3.170 74 H HA 0.192 4.750 4.556 0.003 0.000 0.264 74 H C 0.478 175.739 175.328 -0.112 0.000 1.113 74 H CA -0.481 55.490 56.048 -0.127 0.000 1.194 74 H CB 0.246 29.942 29.762 -0.109 0.000 1.553 74 H HN 0.084 nan 8.280 nan 0.000 0.538 75 L N 2.662 123.527 121.223 -0.597 0.000 2.503 75 L HA 0.130 4.472 4.340 0.003 0.000 0.287 75 L C -1.924 174.878 176.870 -0.112 0.000 1.252 75 L CA -1.548 53.063 54.840 -0.383 0.000 0.835 75 L CB -0.399 41.386 42.059 -0.458 0.000 1.099 75 L HN 0.027 nan 8.230 nan 0.000 0.516 76 P HA 0.090 nan 4.420 nan 0.000 0.265 76 P C 0.082 177.406 177.300 0.039 0.000 1.193 76 P CA 0.209 63.315 63.100 0.009 0.000 0.765 76 P CB 0.533 32.237 31.700 0.006 0.000 0.823 77 K N 1.681 122.097 120.400 0.027 0.000 2.358 77 K HA 0.036 4.358 4.320 0.003 0.000 0.197 77 K C 0.586 177.192 176.600 0.009 0.000 1.025 77 K CA 0.759 57.071 56.287 0.043 0.000 1.104 77 K CB -0.473 32.046 32.500 0.031 0.000 0.855 77 K HN 0.704 nan 8.250 nan 0.000 0.531 78 D N -0.394 119.996 120.400 -0.018 0.000 2.513 78 D HA 0.090 4.731 4.640 0.003 0.000 0.222 78 D C 0.060 176.295 176.300 -0.109 0.000 1.210 78 D CA -0.002 53.964 54.000 -0.057 0.000 0.825 78 D CB -0.147 40.625 40.800 -0.047 0.000 1.037 78 D HN 0.558 nan 8.370 nan 0.000 0.506 79 K N -0.864 119.477 120.400 -0.099 0.000 2.625 79 K HA 0.336 4.658 4.320 0.003 0.000 0.284 79 K C -1.121 175.426 176.600 -0.088 0.000 0.984 79 K CA -0.828 55.364 56.287 -0.159 0.000 0.865 79 K CB 1.385 33.802 32.500 -0.139 0.000 1.468 79 K HN -0.208 nan 8.250 nan 0.000 0.407 80 E N 0.999 121.123 120.200 -0.127 0.000 2.373 80 E HA 0.256 4.608 4.350 0.003 0.000 0.263 80 E C -0.661 175.952 176.600 0.021 0.000 1.073 80 E CA -0.314 56.083 56.400 -0.006 0.000 0.894 80 E CB 1.307 31.002 29.700 -0.008 0.000 1.008 80 E HN 0.614 nan 8.360 nan 0.000 0.420 81 S N -0.269 115.491 115.700 0.100 0.000 2.546 81 S HA 0.553 5.025 4.470 0.003 0.000 0.274 81 S C -0.405 174.077 174.600 -0.196 0.000 1.121 81 S CA -1.092 57.071 58.200 -0.062 0.000 0.887 81 S CB 1.263 64.435 63.200 -0.048 0.000 1.094 81 S HN 0.308 nan 8.310 nan 0.000 0.474 82 V N 0.107 119.698 119.914 -0.538 0.000 2.834 82 V HA 0.807 4.929 4.120 0.003 0.000 0.313 82 V C -1.268 174.139 176.094 -1.144 0.000 1.060 82 V CA -0.760 61.097 62.300 -0.738 0.000 0.989 82 V CB 0.161 31.524 31.823 -0.767 0.000 1.041 82 V HN 0.966 nan 8.190 nan 0.000 0.459 83 Y N -0.821 119.174 120.300 -0.508 0.000 2.609 83 Y HA 0.511 5.062 4.550 0.003 0.000 0.336 83 Y C -1.122 174.498 175.900 -0.467 0.000 1.129 83 Y CA -0.875 57.004 58.100 -0.367 0.000 1.040 83 Y CB 1.790 40.192 38.460 -0.097 0.000 1.310 83 Y HN 0.694 nan 8.280 nan 0.000 0.460 84 W N 3.689 125.030 121.300 0.068 0.000 2.308 84 W HA 0.526 5.189 4.660 0.004 0.000 0.311 84 W C -0.707 175.754 176.519 -0.096 0.000 1.088 84 W CA -0.582 56.741 57.345 -0.036 0.000 1.309 84 W CB 1.017 30.458 29.460 -0.032 0.000 1.229 84 W HN 0.220 nan 8.180 nan 0.000 0.427 85 L N 5.882 127.198 121.223 0.154 0.000 2.319 85 L HA 0.289 4.631 4.340 0.003 0.000 0.280 85 L C -0.272 176.504 176.870 -0.157 0.000 1.099 85 L CA 0.253 55.075 54.840 -0.030 0.000 0.828 85 L CB 0.061 42.109 42.059 -0.018 0.000 1.150 85 L HN 0.350 nan 8.230 nan 0.000 0.442 86 N N 6.334 124.751 118.700 -0.472 0.000 2.372 86 N HA 0.338 5.080 4.740 0.003 0.000 0.285 86 N C -1.372 173.823 175.510 -0.525 0.000 1.008 86 N CA -0.546 52.062 53.050 -0.737 0.000 0.880 86 N CB 2.394 39.833 38.487 -1.746 0.000 1.239 86 N HN 0.565 nan 8.380 nan 0.000 0.484 87 L N 2.682 123.751 121.223 -0.256 0.000 2.324 87 L HA 0.255 4.597 4.340 0.003 0.000 0.274 87 L C -0.625 176.247 176.870 0.004 0.000 1.012 87 L CA -0.568 54.239 54.840 -0.055 0.000 0.859 87 L CB 1.124 43.189 42.059 0.011 0.000 1.224 87 L HN 0.448 nan 8.230 nan 0.000 0.429 88 Q N 3.317 123.184 119.800 0.111 0.000 2.303 88 Q HA 0.243 4.585 4.340 0.003 0.000 0.257 88 Q C -0.891 175.178 176.000 0.114 0.000 0.941 88 Q CA -0.460 55.452 55.803 0.181 0.000 0.931 88 Q CB 1.344 30.313 28.738 0.386 0.000 1.215 88 Q HN 0.631 nan 8.270 nan 0.000 0.437 89 D N 2.650 123.120 120.400 0.116 0.000 2.225 89 D HA 0.391 5.033 4.640 0.003 0.000 0.249 89 D C -0.699 175.700 176.300 0.164 0.000 1.052 89 D CA -0.306 53.792 54.000 0.163 0.000 0.909 89 D CB 0.847 41.782 40.800 0.224 0.000 1.186 89 D HN 0.558 nan 8.370 nan 0.000 0.431 90 I N 1.845 122.485 120.570 0.116 0.000 2.495 90 I HA 0.259 4.430 4.170 0.003 0.000 0.277 90 I C -2.243 173.704 176.117 -0.284 0.000 1.045 90 I CA -2.188 59.089 61.300 -0.037 0.000 1.135 90 I CB 1.718 39.675 38.000 -0.072 0.000 1.241 90 I HN 0.220 nan 8.210 nan 0.000 0.469 91 P HA 0.184 nan 4.420 nan 0.000 0.270 91 P C -2.537 174.470 177.300 -0.488 0.000 1.223 91 P CA -1.033 61.603 63.100 -0.773 0.000 0.785 91 P CB -0.382 31.116 31.700 -0.337 0.000 0.923 92 P HA 0.159 nan 4.420 nan 0.000 0.272 92 P C -0.323 176.879 177.300 -0.163 0.000 1.223 92 P CA -0.196 62.748 63.100 -0.260 0.000 0.784 92 P CB 0.169 31.739 31.700 -0.216 0.000 0.923 93 A N 2.577 125.333 122.820 -0.107 0.000 2.531 93 A HA 0.111 4.433 4.320 0.003 0.000 0.236 93 A C 0.157 177.706 177.584 -0.060 0.000 1.062 93 A CA -0.014 51.981 52.037 -0.069 0.000 0.760 93 A CB -0.705 18.267 19.000 -0.048 0.000 0.995 93 A HN 0.549 nan 8.150 nan 0.000 0.501 94 L N 2.107 123.303 121.223 -0.045 0.000 2.331 94 L HA 0.223 4.565 4.340 0.003 0.000 0.278 94 L C 0.209 177.064 176.870 -0.024 0.000 1.106 94 L CA -0.282 54.538 54.840 -0.033 0.000 0.824 94 L CB 0.755 42.799 42.059 -0.024 0.000 1.142 94 L HN 0.632 nan 8.230 nan 0.000 0.443 95 E N 3.293 123.481 120.200 -0.020 0.000 2.046 95 E HA 0.511 4.862 4.350 0.003 0.000 0.279 95 E C 0.320 176.914 176.600 -0.010 0.000 0.989 95 E CA 0.123 56.514 56.400 -0.014 0.000 0.798 95 E CB 1.355 31.047 29.700 -0.013 0.000 1.086 95 E HN 0.769 nan 8.360 nan 0.000 0.399 96 G N 2.520 111.315 108.800 -0.009 0.000 2.655 96 G HA2 -0.192 3.770 3.960 0.003 0.000 0.680 96 G HA3 -0.192 3.770 3.960 0.003 0.000 0.680 96 G C -0.108 174.788 174.900 -0.007 0.000 1.302 96 G CA -0.429 44.667 45.100 -0.006 0.000 0.872 96 G HN 0.588 nan 8.290 nan 0.000 0.540 97 S N -0.502 115.195 115.700 -0.005 0.000 2.600 97 S HA 0.873 5.345 4.470 0.003 0.000 0.265 97 S C 0.891 175.490 174.600 -0.003 0.000 1.325 97 S CA 0.957 59.154 58.200 -0.004 0.000 1.002 97 S CB 1.652 64.851 63.200 -0.002 0.000 0.921 97 S HN 2.744 nan 8.310 nan 0.000 0.554 98 G N -0.141 108.658 108.800 -0.002 0.000 2.343 98 G HA2 0.337 4.299 3.960 0.003 0.000 0.289 98 G HA3 0.337 4.299 3.960 0.003 0.000 0.289 98 G C -1.784 173.116 174.900 0.000 0.000 1.295 98 G CA -1.004 44.096 45.100 -0.000 0.000 0.869 98 G HN 0.789 nan 8.290 nan 0.000 0.522 99 I N 1.045 121.617 120.570 0.003 0.000 2.433 99 I HA 0.629 4.800 4.170 0.003 0.000 0.292 99 I C 0.487 176.609 176.117 0.008 0.000 1.001 99 I CA -0.861 60.443 61.300 0.006 0.000 1.119 99 I CB 1.800 39.806 38.000 0.010 0.000 1.289 99 I HN 0.848 nan 8.210 nan 0.000 0.438 100 A N 6.329 129.153 122.820 0.006 0.000 2.340 100 A HA 0.836 5.158 4.320 0.003 0.000 0.331 100 A C -0.790 176.809 177.584 0.026 0.000 1.140 100 A CA -0.504 51.538 52.037 0.008 0.000 0.801 100 A CB 1.508 20.499 19.000 -0.014 0.000 1.234 100 A HN 0.435 nan 8.150 nan 0.000 0.469 101 V N 0.969 120.913 119.914 0.050 0.000 2.448 101 V HA 0.723 4.845 4.120 0.003 0.000 0.295 101 V C 0.257 176.417 176.094 0.110 0.000 1.025 101 V CA -0.278 62.065 62.300 0.071 0.000 0.859 101 V CB 1.246 33.114 31.823 0.075 0.000 0.988 101 V HN 1.248 nan 8.190 nan 0.000 0.431 102 A N 5.818 128.694 122.820 0.092 0.000 2.343 102 A HA 0.905 5.226 4.320 0.003 0.000 0.316 102 A C -1.028 176.613 177.584 0.095 0.000 1.104 102 A CA -0.539 51.569 52.037 0.119 0.000 0.768 102 A CB 1.094 20.147 19.000 0.089 0.000 1.213 102 A HN 0.800 nan 8.150 nan 0.000 0.456 103 L N 2.331 123.615 121.223 0.102 0.000 2.313 103 L HA 0.584 4.926 4.340 0.003 0.000 0.283 103 L C 0.417 177.321 176.870 0.058 0.000 1.013 103 L CA -0.515 54.360 54.840 0.059 0.000 0.816 103 L CB 1.699 43.776 42.059 0.031 0.000 1.236 103 L HN 0.833 nan 8.230 nan 0.000 0.419 104 R N 1.964 122.491 120.500 0.044 0.000 2.246 104 R HA 0.317 4.658 4.340 0.003 0.000 0.332 104 R C -0.532 175.759 176.300 -0.015 0.000 0.974 104 R CA -0.274 55.846 56.100 0.034 0.000 0.837 104 R CB 1.444 31.784 30.300 0.067 0.000 1.145 104 R HN 0.617 nan 8.270 nan 0.000 0.467 105 T N 3.313 117.848 114.554 -0.031 0.000 2.744 105 T HA 0.199 4.551 4.350 0.003 0.000 0.291 105 T C -0.573 174.076 174.700 -0.084 0.000 0.957 105 T CA -0.606 61.468 62.100 -0.043 0.000 1.002 105 T CB 0.675 69.536 68.868 -0.011 0.000 0.919 105 T HN 0.528 nan 8.240 nan 0.000 0.468 106 K N 5.997 126.333 120.400 -0.107 0.000 2.240 106 K HA 0.538 4.860 4.320 0.003 0.000 0.271 106 K C -1.009 175.597 176.600 0.011 0.000 1.018 106 K CA -0.668 55.535 56.287 -0.140 0.000 0.874 106 K CB 0.672 32.962 32.500 -0.351 0.000 1.098 106 K HN 0.652 nan 8.250 nan 0.000 0.458 107 L N 3.109 124.443 121.223 0.185 0.000 2.333 107 L HA 0.485 4.827 4.340 0.003 0.000 0.263 107 L C -0.342 176.788 176.870 0.434 0.000 1.014 107 L CA -1.252 53.773 54.840 0.310 0.000 0.820 107 L CB 2.096 44.294 42.059 0.230 0.000 1.352 107 L HN 0.483 nan 8.230 nan 0.000 0.421 108 K N 1.802 122.351 120.400 0.249 0.000 2.276 108 K HA 0.420 4.742 4.320 0.003 0.000 0.283 108 K C -0.996 175.454 176.600 -0.249 0.000 1.044 108 K CA -0.447 55.690 56.287 -0.250 0.000 0.944 108 K CB 1.253 33.500 32.500 -0.421 0.000 1.012 108 K HN 0.191 nan 8.250 nan 0.000 0.472 109 L N 4.789 125.776 121.223 -0.393 0.000 2.316 109 L HA 0.432 4.773 4.340 0.003 0.000 0.280 109 L C -1.536 175.163 176.870 -0.285 0.000 1.006 109 L CA -0.307 54.419 54.840 -0.190 0.000 0.836 109 L CB 0.358 42.347 42.059 -0.117 0.000 1.221 109 L HN 0.382 nan 8.230 nan 0.000 0.418 110 F N 4.754 124.735 119.950 0.051 0.000 2.404 110 F HA 0.386 4.915 4.527 0.003 0.000 0.339 110 F C -0.479 175.430 175.800 0.181 0.000 1.105 110 F CA -0.304 57.741 58.000 0.074 0.000 1.087 110 F CB 0.988 39.998 39.000 0.018 0.000 1.143 110 F HN 0.403 nan 8.300 nan 0.000 0.491 111 Y N 3.580 124.053 120.300 0.288 0.000 2.331 111 Y HA 0.511 5.063 4.550 0.003 0.000 0.338 111 Y C -0.432 175.596 175.900 0.214 0.000 0.992 111 Y CA -1.123 57.141 58.100 0.274 0.000 1.121 111 Y CB 0.982 39.642 38.460 0.332 0.000 1.184 111 Y HN 0.606 nan 8.280 nan 0.000 0.469 112 R N 8.304 128.566 120.500 -0.396 0.000 2.320 112 R HA 0.465 4.806 4.340 0.003 0.000 0.319 112 R C -2.958 173.052 176.300 -0.482 0.000 0.969 112 R CA -2.140 53.796 56.100 -0.274 0.000 0.857 112 R CB 0.979 31.232 30.300 -0.079 0.000 1.160 112 R HN 0.444 nan 8.270 nan 0.000 0.491 113 P HA 0.027 nan 4.420 nan 0.000 0.267 113 P C -0.180 177.089 177.300 -0.052 0.000 1.200 113 P CA -0.148 62.909 63.100 -0.071 0.000 0.772 113 P CB 0.788 32.540 31.700 0.086 0.000 0.855 114 K N 2.604 123.006 120.400 0.002 0.000 2.077 114 K HA -0.244 4.078 4.320 0.003 0.000 0.213 114 K C 2.003 178.610 176.600 0.012 0.000 1.051 114 K CA 2.491 58.786 56.287 0.013 0.000 0.929 114 K CB -1.175 31.347 32.500 0.037 0.000 0.715 114 K HN 0.499 nan 8.250 nan 0.000 0.451 115 A N 0.235 123.061 122.820 0.010 0.000 2.131 115 A HA -0.090 4.232 4.320 0.003 0.000 0.220 115 A C 1.658 179.245 177.584 0.006 0.000 1.158 115 A CA 1.225 53.266 52.037 0.006 0.000 0.665 115 A CB -0.457 18.541 19.000 -0.003 0.000 0.795 115 A HN 0.250 nan 8.150 nan 0.000 0.460 116 L N -1.075 120.150 121.223 0.002 0.000 2.728 116 L HA 0.209 4.551 4.340 0.003 0.000 0.238 116 L C 1.739 178.701 176.870 0.154 0.000 1.143 116 L CA -0.220 54.652 54.840 0.053 0.000 0.937 116 L CB -0.058 41.935 42.059 -0.109 0.000 1.225 116 L HN 0.305 nan 8.230 nan 0.000 0.507 117 L N 0.141 121.406 121.223 0.070 0.000 1.990 117 L HA -0.169 4.173 4.340 0.003 0.000 0.213 117 L C 1.391 178.289 176.870 0.048 0.000 1.072 117 L CA 1.409 56.278 54.840 0.049 0.000 0.755 117 L CB -0.051 42.021 42.059 0.021 0.000 0.889 117 L HN 0.305 nan 8.230 nan 0.000 0.432 118 E N -0.306 119.920 120.200 0.043 0.000 2.542 118 E HA 0.171 4.523 4.350 0.003 0.000 0.224 118 E C 0.807 177.418 176.600 0.018 0.000 1.110 118 E CA 0.194 56.605 56.400 0.019 0.000 1.350 118 E CB 0.798 30.506 29.700 0.014 0.000 1.302 118 E HN 0.358 nan 8.360 nan 0.000 0.435 119 G N 0.240 109.068 108.800 0.046 0.000 3.274 119 G HA2 -0.039 3.923 3.960 0.003 0.000 0.250 119 G HA3 -0.039 3.923 3.960 0.003 0.000 0.250 119 G C 1.413 176.200 174.900 -0.188 0.000 1.024 119 G CA -0.212 44.919 45.100 0.053 0.000 0.840 119 G HN -0.011 nan 8.290 nan 0.000 0.522 120 R N 1.084 121.338 120.500 -0.411 0.000 2.152 120 R HA 0.020 4.362 4.340 0.003 0.000 0.232 120 R C 1.618 177.648 176.300 -0.449 0.000 1.117 120 R CA 0.831 56.485 56.100 -0.744 0.000 0.981 120 R CB -0.679 29.308 30.300 -0.521 0.000 0.870 120 R HN 0.383 nan 8.270 nan 0.000 0.451 121 K N 1.239 121.478 120.400 -0.267 0.000 2.264 121 K HA 0.014 4.335 4.320 0.003 0.000 0.262 121 K C 0.822 177.184 176.600 -0.397 0.000 1.247 121 K CA 0.964 57.124 56.287 -0.212 0.000 1.248 121 K CB -1.973 30.468 32.500 -0.097 0.000 0.825 121 K HN 0.499 nan 8.250 nan 0.000 0.468 122 G N 1.039 109.382 108.800 -0.762 0.000 2.421 122 G HA2 0.009 3.971 3.960 0.003 0.000 0.300 122 G HA3 0.009 3.971 3.960 0.003 0.000 0.300 122 G C 1.113 175.460 174.900 -0.921 0.000 0.974 122 G CA 0.693 44.771 45.100 -1.703 0.000 1.062 122 G HN 2.040 nan 8.290 nan 0.000 0.514 123 A N -0.745 121.732 122.820 -0.571 0.000 2.209 123 A HA 0.245 4.566 4.320 0.003 0.000 0.212 123 A C 1.912 179.353 177.584 -0.239 0.000 1.158 123 A CA 1.715 53.621 52.037 -0.219 0.000 0.742 123 A CB -0.102 18.884 19.000 -0.023 0.000 0.790 123 A HN 0.562 nan 8.150 nan 0.000 0.472 124 E N 0.284 120.101 120.200 -0.638 0.000 2.333 124 E HA -0.141 4.211 4.350 0.003 0.000 0.198 124 E C 1.606 177.976 176.600 -0.383 0.000 1.007 124 E CA 0.989 56.909 56.400 -0.801 0.000 0.845 124 E CB -0.114 29.110 29.700 -0.792 0.000 0.766 124 E HN 0.732 nan 8.360 nan 0.000 0.507 125 E N -0.709 119.327 120.200 -0.273 0.000 2.274 125 E HA -0.047 4.305 4.350 0.003 0.000 0.194 125 E C 1.552 178.124 176.600 -0.046 0.000 0.996 125 E CA 0.798 57.147 56.400 -0.086 0.000 0.840 125 E CB 0.095 29.772 29.700 -0.038 0.000 0.772 125 E HN 0.269 nan 8.360 nan 0.000 0.491 126 G N 0.748 109.522 108.800 -0.043 0.000 3.284 126 G HA2 0.149 4.111 3.960 0.003 0.000 0.236 126 G HA3 0.149 4.111 3.960 0.003 0.000 0.236 126 G C 0.463 175.385 174.900 0.036 0.000 1.158 126 G CA -0.386 44.722 45.100 0.013 0.000 0.774 126 G HN 0.015 nan 8.290 nan 0.000 0.545 127 I N 1.591 122.162 120.570 0.003 0.000 2.648 127 I HA 0.069 4.241 4.170 0.003 0.000 0.284 127 I C 0.288 176.443 176.117 0.064 0.000 1.153 127 I CA 0.216 61.550 61.300 0.056 0.000 1.426 127 I CB 1.194 39.200 38.000 0.011 0.000 1.381 127 I HN -0.042 nan 8.210 nan 0.000 0.571 128 S N 6.232 121.986 115.700 0.091 0.000 2.578 128 S HA 0.515 4.987 4.470 0.003 0.000 0.283 128 S C -0.555 174.090 174.600 0.074 0.000 1.195 128 S CA -0.540 57.701 58.200 0.069 0.000 1.050 128 S CB 1.550 64.787 63.200 0.061 0.000 1.012 128 S HN 0.278 nan 8.310 nan 0.000 0.511 129 L N 3.305 124.559 121.223 0.051 0.000 2.298 129 L HA 0.458 4.800 4.340 0.003 0.000 0.284 129 L C -0.552 176.342 176.870 0.039 0.000 1.013 129 L CA 0.155 55.022 54.840 0.044 0.000 0.824 129 L CB 1.039 43.116 42.059 0.030 0.000 1.221 129 L HN 0.669 nan 8.230 nan 0.000 0.418 130 Q N 2.083 121.908 119.800 0.042 0.000 2.387 130 Q HA 0.626 4.968 4.340 0.003 0.000 0.273 130 Q C -0.884 175.134 176.000 0.030 0.000 1.089 130 Q CA -0.886 54.939 55.803 0.036 0.000 0.824 130 Q CB 2.356 31.118 28.738 0.041 0.000 1.367 130 Q HN 0.548 nan 8.270 nan 0.000 0.443 131 S N 0.730 116.445 115.700 0.025 0.000 2.565 131 S HA 0.602 5.074 4.470 0.003 0.000 0.290 131 S C -0.651 173.962 174.600 0.021 0.000 1.150 131 S CA -0.632 57.580 58.200 0.021 0.000 1.058 131 S CB 0.865 64.075 63.200 0.017 0.000 1.032 131 S HN 0.303 nan 8.310 nan 0.000 0.510 132 R N 1.699 122.210 120.500 0.020 0.000 2.803 132 R HA 0.504 4.846 4.340 0.003 0.000 0.276 132 R C -2.127 174.182 176.300 0.015 0.000 0.978 132 R CA -2.265 53.846 56.100 0.018 0.000 0.939 132 R CB 0.324 30.636 30.300 0.021 0.000 1.179 132 R HN 0.272 nan 8.270 nan 0.000 0.472 133 P HA -0.057 nan 4.420 nan 0.000 0.228 133 P C 0.230 177.537 177.300 0.012 0.000 1.151 133 P CA 0.678 63.785 63.100 0.012 0.000 0.770 133 P CB 0.380 32.087 31.700 0.011 0.000 0.786 134 D N -0.709 119.699 120.400 0.013 0.000 2.182 134 D HA -0.105 4.537 4.640 0.003 0.000 0.201 134 D C 1.830 178.137 176.300 0.012 0.000 0.986 134 D CA 1.929 55.937 54.000 0.013 0.000 0.847 134 D CB -0.426 40.383 40.800 0.015 0.000 0.942 134 D HN 0.215 nan 8.370 nan 0.000 0.467 135 G N -0.382 108.425 108.800 0.012 0.000 2.238 135 G HA2 -0.265 3.696 3.960 0.003 0.000 0.217 135 G HA3 -0.265 3.696 3.960 0.003 0.000 0.217 135 G C 0.458 175.365 174.900 0.012 0.000 0.996 135 G CA 0.117 45.223 45.100 0.011 0.000 0.632 135 G HN 0.392 nan 8.290 nan 0.000 0.503 136 R N 0.770 121.278 120.500 0.014 0.000 2.577 136 R HA 0.610 4.952 4.340 0.003 0.000 0.269 136 R C 0.414 176.724 176.300 0.017 0.000 1.084 136 R CA 0.394 56.503 56.100 0.015 0.000 1.163 136 R CB 0.714 31.025 30.300 0.018 0.000 1.100 136 R HN 0.382 nan 8.270 nan 0.000 0.547 137 T N -1.178 113.387 114.554 0.018 0.000 2.841 137 T HA 0.536 4.887 4.350 0.003 0.000 0.283 137 T C -0.233 174.484 174.700 0.028 0.000 1.000 137 T CA -1.007 61.106 62.100 0.022 0.000 0.977 137 T CB 1.189 70.067 68.868 0.017 0.000 0.979 137 T HN 0.173 nan 8.240 nan 0.000 0.446 138 M N 3.676 123.300 119.600 0.040 0.000 2.227 138 M HA 0.412 4.894 4.480 0.003 0.000 0.335 138 M C -0.795 175.551 176.300 0.078 0.000 1.053 138 M CA -1.255 54.081 55.300 0.059 0.000 0.973 138 M CB 1.215 33.856 32.600 0.068 0.000 1.623 138 M HN 0.711 nan 8.290 nan 0.000 0.434 139 L N 5.277 126.553 121.223 0.087 0.000 2.363 139 L HA 0.349 4.691 4.340 0.003 0.000 0.286 139 L C -0.919 176.148 176.870 0.328 0.000 1.106 139 L CA 0.020 54.936 54.840 0.126 0.000 0.859 139 L CB 0.215 42.269 42.059 -0.008 0.000 1.223 139 L HN 0.465 nan 8.230 nan 0.000 0.446 140 V N 4.826 124.904 119.914 0.274 0.000 2.357 140 V HA 0.283 4.404 4.120 0.003 0.000 0.284 140 V C 0.368 176.581 176.094 0.199 0.000 1.018 140 V CA -0.865 61.579 62.300 0.241 0.000 0.841 140 V CB 1.198 33.090 31.823 0.115 0.000 0.991 140 V HN 0.712 nan 8.190 nan 0.000 0.437 141 N N 3.955 122.665 118.700 0.016 0.000 2.454 141 N HA -0.035 4.707 4.740 0.003 0.000 0.285 141 N C 1.137 176.633 175.510 -0.022 0.000 1.233 141 N CA 0.272 53.279 53.050 -0.072 0.000 1.036 141 N CB 0.584 38.691 38.487 -0.634 0.000 1.423 141 N HN 0.845 nan 8.380 nan 0.000 0.495 142 T N -0.841 113.749 114.554 0.061 0.000 3.366 142 T HA 0.077 4.429 4.350 0.003 0.000 0.249 142 T C 0.849 175.579 174.700 0.051 0.000 1.028 142 T CA -0.419 61.702 62.100 0.035 0.000 0.938 142 T CB -0.593 68.300 68.868 0.041 0.000 1.046 142 T HN 0.416 nan 8.240 nan 0.000 0.587 143 T N -1.602 113.005 114.554 0.088 0.000 2.927 143 T HA 0.587 4.939 4.350 0.003 0.000 0.286 143 T C -2.475 172.198 174.700 -0.044 0.000 1.040 143 T CA -1.981 60.183 62.100 0.107 0.000 1.010 143 T CB 1.940 71.021 68.868 0.355 0.000 1.177 143 T HN -0.185 nan 8.240 nan 0.000 0.546 144 P HA 0.222 nan 4.420 nan 0.000 0.245 144 P C -0.691 176.278 177.300 -0.551 0.000 1.206 144 P CA 0.199 63.060 63.100 -0.398 0.000 0.781 144 P CB -0.202 31.158 31.700 -0.566 0.000 0.994 145 Y N -0.614 119.500 120.300 -0.309 0.000 2.453 145 Y HA 0.422 4.973 4.550 0.003 0.000 0.326 145 Y C 0.943 176.309 175.900 -0.889 0.000 1.186 145 Y CA -1.231 56.537 58.100 -0.553 0.000 1.200 145 Y CB 1.050 39.154 38.460 -0.592 0.000 1.247 145 Y HN -0.348 nan 8.280 nan 0.000 0.482 146 I N 3.055 123.326 120.570 -0.498 0.000 2.304 146 I HA 0.235 4.406 4.170 0.003 0.000 0.291 146 I C -1.104 174.755 176.117 -0.432 0.000 1.018 146 I CA -0.208 60.860 61.300 -0.386 0.000 1.260 146 I CB 0.272 38.249 38.000 -0.038 0.000 1.390 146 I HN 0.356 nan 8.210 nan 0.000 0.475 147 F N 4.527 124.550 119.950 0.122 0.000 2.422 147 F HA 0.630 5.159 4.527 0.003 0.000 0.333 147 F C 0.550 176.431 175.800 0.136 0.000 1.095 147 F CA -0.867 57.202 58.000 0.114 0.000 1.038 147 F CB 1.486 40.587 39.000 0.169 0.000 1.156 147 F HN 0.409 nan 8.300 nan 0.000 0.483 148 A N 4.718 127.695 122.820 0.262 0.000 2.322 148 A HA 0.655 4.977 4.320 0.003 0.000 0.327 148 A C -0.612 177.068 177.584 0.160 0.000 1.394 148 A CA -0.459 51.689 52.037 0.186 0.000 0.921 148 A CB -0.419 18.654 19.000 0.121 0.000 1.153 148 A HN 0.754 nan 8.150 nan 0.000 0.523 149 I N 3.133 123.785 120.570 0.136 0.000 2.307 149 I HA 0.251 4.423 4.170 0.003 0.000 0.289 149 I C 1.449 177.588 176.117 0.036 0.000 1.021 149 I CA -0.310 61.032 61.300 0.071 0.000 1.224 149 I CB 1.709 39.714 38.000 0.008 0.000 1.376 149 I HN 0.699 nan 8.210 nan 0.000 0.470 150 G N 3.946 112.769 108.800 0.037 0.000 2.430 150 G HA2 0.033 3.995 3.960 0.003 0.000 0.216 150 G HA3 0.033 3.995 3.960 0.003 0.000 0.216 150 G C 0.521 175.424 174.900 0.005 0.000 1.146 150 G CA 0.368 45.482 45.100 0.024 0.000 0.793 150 G HN 0.538 nan 8.290 nan 0.000 0.537 151 S N -1.599 114.098 115.700 -0.004 0.000 2.565 151 S HA 0.609 5.080 4.470 0.003 0.000 0.269 151 S C -1.653 172.931 174.600 -0.026 0.000 1.153 151 S CA -0.665 57.525 58.200 -0.016 0.000 0.835 151 S CB 1.716 64.908 63.200 -0.014 0.000 1.122 151 S HN 0.131 nan 8.310 nan 0.000 0.462 152 L N 1.502 122.707 121.223 -0.031 0.000 2.334 152 L HA 0.776 5.118 4.340 0.003 0.000 0.273 152 L C -0.873 175.981 176.870 -0.027 0.000 1.013 152 L CA -0.457 54.362 54.840 -0.035 0.000 0.816 152 L CB 0.637 42.670 42.059 -0.044 0.000 1.278 152 L HN 0.497 nan 8.230 nan 0.000 0.431 153 L N 1.091 122.299 121.223 -0.025 0.000 2.371 153 L HA 0.621 4.963 4.340 0.003 0.000 0.262 153 L C -1.156 175.703 176.870 -0.019 0.000 1.006 153 L CA -0.737 54.089 54.840 -0.023 0.000 0.818 153 L CB 2.294 44.337 42.059 -0.028 0.000 1.354 153 L HN 0.686 nan 8.230 nan 0.000 0.415 154 D N 0.886 121.275 120.400 -0.018 0.000 2.502 154 D HA 0.247 4.889 4.640 0.003 0.000 0.301 154 D C 0.749 177.040 176.300 -0.015 0.000 1.202 154 D CA -0.315 53.676 54.000 -0.015 0.000 0.878 154 D CB 0.983 41.775 40.800 -0.013 0.000 1.062 154 D HN 0.788 nan 8.370 nan 0.000 0.499 155 G N 0.827 109.617 108.800 -0.016 0.000 2.341 155 G HA2 -0.207 3.754 3.960 0.003 0.000 0.292 155 G HA3 -0.207 3.754 3.960 0.003 0.000 0.292 155 G C 0.731 175.619 174.900 -0.021 0.000 1.021 155 G CA 1.340 46.429 45.100 -0.018 0.000 0.905 155 G HN 1.310 nan 8.290 nan 0.000 0.508 156 N N -2.418 116.267 118.700 -0.024 0.000 2.520 156 N HA 0.447 5.189 4.740 0.003 0.000 0.342 156 N C 1.898 177.392 175.510 -0.026 0.000 1.345 156 N CA 1.076 54.111 53.050 -0.026 0.000 2.766 156 N CB -0.796 37.678 38.487 -0.021 0.000 1.499 156 N HN 1.827 nan 8.380 nan 0.000 1.443 157 G N -0.040 108.747 108.800 -0.021 0.000 2.621 157 G HA2 0.654 4.616 3.960 0.003 0.000 0.271 157 G HA3 0.654 4.616 3.960 0.003 0.000 0.271 157 G C 0.323 175.211 174.900 -0.020 0.000 1.236 157 G CA 1.259 46.347 45.100 -0.020 0.000 0.958 157 G HN 1.621 nan 8.290 nan 0.000 0.512 158 K N 0.152 120.541 120.400 -0.018 0.000 2.156 158 K HA 0.643 4.965 4.320 0.003 0.000 0.271 158 K C -0.147 176.444 176.600 -0.016 0.000 0.995 158 K CA -0.768 55.508 56.287 -0.018 0.000 0.890 158 K CB 0.994 33.484 32.500 -0.017 0.000 1.073 158 K HN 0.489 nan 8.250 nan 0.000 0.454 159 K N 0.313 120.702 120.400 -0.018 0.000 2.143 159 K HA 0.651 4.973 4.320 0.003 0.000 0.272 159 K C 0.219 176.809 176.600 -0.016 0.000 1.001 159 K CA 0.037 56.314 56.287 -0.016 0.000 0.915 159 K CB 1.440 33.929 32.500 -0.018 0.000 1.047 159 K HN 0.714 nan 8.250 nan 0.000 0.458 160 I N 1.841 122.403 120.570 -0.013 0.000 2.278 160 I HA 0.545 4.717 4.170 0.003 0.000 0.296 160 I C 0.601 176.711 176.117 -0.012 0.000 1.121 160 I CA -0.943 60.350 61.300 -0.010 0.000 1.267 160 I CB -0.641 37.355 38.000 -0.007 0.000 1.447 160 I HN 0.724 nan 8.210 nan 0.000 0.509 161 A N 4.440 127.251 122.820 -0.015 0.000 2.511 161 A HA 0.462 4.783 4.320 0.003 0.000 0.242 161 A C 1.138 178.717 177.584 -0.007 0.000 1.069 161 A CA 0.729 52.756 52.037 -0.017 0.000 0.763 161 A CB -0.086 18.899 19.000 -0.025 0.000 1.001 161 A HN 1.812 nan 8.150 nan 0.000 0.498 162 T N 1.814 116.365 114.554 -0.004 0.000 2.905 162 T HA 0.387 4.739 4.350 0.003 0.000 0.299 162 T C 0.470 175.173 174.700 0.005 0.000 1.024 162 T CA 0.522 62.623 62.100 0.002 0.000 1.151 162 T CB -0.869 68.002 68.868 0.005 0.000 0.987 162 T HN 1.172 nan 8.240 nan 0.000 0.535 163 D N 2.590 122.994 120.400 0.006 0.000 2.370 163 D HA 0.354 4.996 4.640 0.003 0.000 0.235 163 D C 1.488 177.797 176.300 0.014 0.000 1.228 163 D CA 1.187 55.193 54.000 0.009 0.000 0.884 163 D CB -1.174 39.631 40.800 0.009 0.000 1.201 163 D HN 1.511 nan 8.370 nan 0.000 0.456 164 N N -1.571 117.140 118.700 0.017 0.000 3.347 164 N HA -0.249 4.492 4.740 0.003 0.000 0.188 164 N C 2.693 178.218 175.510 0.026 0.000 0.246 164 N CA 3.905 56.968 53.050 0.022 0.000 2.183 164 N CB -2.016 36.484 38.487 0.021 0.000 1.294 164 N HN 1.998 nan 8.380 nan 0.000 0.397 165 G N -1.436 107.379 108.800 0.025 0.000 2.900 165 G HA2 -0.123 3.839 3.960 0.003 0.000 0.212 165 G HA3 -0.123 3.839 3.960 0.003 0.000 0.212 165 G C 1.809 176.726 174.900 0.029 0.000 1.359 165 G CA 3.560 48.677 45.100 0.028 0.000 0.800 165 G HN 1.330 nan 8.290 nan 0.000 0.680 166 T N 0.505 115.070 114.554 0.018 0.000 2.915 166 T HA -0.065 4.286 4.350 0.003 0.000 0.269 166 T C 2.614 177.313 174.700 -0.002 0.000 1.071 166 T CA 1.768 63.871 62.100 0.006 0.000 1.132 166 T CB -0.475 68.388 68.868 -0.009 0.000 0.878 166 T HN 0.344 nan 8.240 nan 0.000 0.479 167 T N 1.671 116.229 114.554 0.006 0.000 2.788 167 T HA 0.006 4.358 4.350 0.003 0.000 0.268 167 T C 1.491 176.206 174.700 0.025 0.000 1.044 167 T CA 1.380 63.485 62.100 0.008 0.000 1.139 167 T CB -0.453 68.423 68.868 0.012 0.000 0.867 167 T HN 0.680 nan 8.240 nan 0.000 0.454 168 Q N 0.781 120.604 119.800 0.039 0.000 2.414 168 Q HA 0.468 4.810 4.340 0.003 0.000 0.206 168 Q C 1.126 177.170 176.000 0.074 0.000 1.058 168 Q CA 0.263 56.104 55.803 0.063 0.000 1.025 168 Q CB -0.167 28.610 28.738 0.066 0.000 1.196 168 Q HN 0.521 nan 8.270 nan 0.000 0.586 169 K N -2.030 118.436 120.400 0.110 0.000 6.796 169 K HA -0.248 4.074 4.320 0.003 0.000 0.469 169 K C 1.335 178.044 176.600 0.182 0.000 0.368 169 K CA 1.441 57.822 56.287 0.156 0.000 1.945 169 K CB -1.488 31.098 32.500 0.143 0.000 0.693 169 K HN 0.443 nan 8.250 nan 0.000 0.773 170 L N 1.763 123.026 121.223 0.067 0.000 2.362 170 L HA 0.067 4.408 4.340 0.003 0.000 0.219 170 L C 1.820 178.740 176.870 0.084 0.000 1.134 170 L CA 1.382 56.208 54.840 -0.022 0.000 0.807 170 L CB -0.282 41.717 42.059 -0.101 0.000 0.927 170 L HN 0.292 nan 8.230 nan 0.000 0.447 171 L N -2.060 119.232 121.223 0.115 0.000 2.270 171 L HA 0.027 4.369 4.340 0.003 0.000 0.210 171 L C 1.190 178.171 176.870 0.185 0.000 1.104 171 L CA 0.448 55.369 54.840 0.135 0.000 0.804 171 L CB -0.001 42.128 42.059 0.115 0.000 0.937 171 L HN 0.187 nan 8.230 nan 0.000 0.450 172 M N -0.086 119.640 119.600 0.210 0.000 2.389 172 M HA 0.251 4.733 4.480 0.003 0.000 0.206 172 M C -1.154 175.310 176.300 0.273 0.000 0.976 172 M CA -0.619 54.816 55.300 0.226 0.000 0.648 172 M CB 0.979 33.684 32.600 0.176 0.000 1.474 172 M HN -0.141 nan 8.290 nan 0.000 0.398 173 F N 4.237 124.262 119.950 0.126 0.000 2.494 173 F HA 0.337 4.865 4.527 0.003 0.000 0.351 173 F C -0.043 175.813 175.800 0.094 0.000 1.205 173 F CA -0.378 57.702 58.000 0.133 0.000 1.125 173 F CB 0.337 39.461 39.000 0.207 0.000 1.268 173 F HN 0.348 nan 8.300 nan 0.000 0.593 174 M N 7.011 126.542 119.600 -0.114 0.000 2.243 174 M HA 0.211 4.693 4.480 0.003 0.000 0.341 174 M C -2.141 173.952 176.300 -0.345 0.000 1.130 174 M CA -2.183 53.004 55.300 -0.188 0.000 1.162 174 M CB -0.055 32.476 32.600 -0.115 0.000 1.497 174 M HN 0.246 nan 8.290 nan 0.000 0.456 175 P HA 0.091 nan 4.420 nan 0.000 0.260 175 P C 0.791 177.972 177.300 -0.198 0.000 1.185 175 P CA 1.123 64.086 63.100 -0.228 0.000 0.763 175 P CB 0.174 31.764 31.700 -0.183 0.000 0.776 176 G N 2.285 110.963 108.800 -0.202 0.000 2.194 176 G HA2 -0.183 3.778 3.960 0.003 0.000 0.236 176 G HA3 -0.183 3.778 3.960 0.003 0.000 0.236 176 G C 0.016 174.832 174.900 -0.139 0.000 0.987 176 G CA -0.408 44.612 45.100 -0.133 0.000 0.635 176 G HN 0.454 nan 8.290 nan 0.000 0.520 177 D N 1.264 121.501 120.400 -0.272 0.000 2.362 177 D HA 0.527 5.169 4.640 0.003 0.000 0.242 177 D C 0.570 176.890 176.300 0.033 0.000 1.132 177 D CA 0.461 54.362 54.000 -0.165 0.000 0.907 177 D CB 0.698 41.343 40.800 -0.259 0.000 1.195 177 D HN 0.503 nan 8.370 nan 0.000 0.429 178 E N -0.001 120.312 120.200 0.189 0.000 2.248 178 E HA 0.582 4.934 4.350 0.003 0.000 0.267 178 E C -1.175 175.577 176.600 0.253 0.000 0.877 178 E CA -0.941 55.600 56.400 0.234 0.000 0.759 178 E CB 2.269 32.042 29.700 0.123 0.000 1.182 178 E HN 0.057 nan 8.360 nan 0.000 0.418 179 V N 1.791 121.829 119.914 0.207 0.000 2.711 179 V HA 0.197 4.319 4.120 0.003 0.000 0.304 179 V C -0.384 175.738 176.094 0.047 0.000 1.097 179 V CA -1.070 61.287 62.300 0.095 0.000 0.906 179 V CB 1.672 33.500 31.823 0.009 0.000 1.015 179 V HN 0.681 nan 8.190 nan 0.000 0.427 180 Q N 2.782 122.604 119.800 0.035 0.000 2.311 180 Q HA 0.495 4.837 4.340 0.003 0.000 0.272 180 Q C -0.566 175.435 176.000 0.001 0.000 1.012 180 Q CA -0.047 55.769 55.803 0.022 0.000 0.891 180 Q CB 1.419 30.169 28.738 0.021 0.000 1.201 180 Q HN 0.939 nan 8.270 nan 0.000 0.391 181 V N 0.707 120.620 119.914 -0.002 0.000 3.040 181 V HA 0.552 4.673 4.120 0.003 0.000 0.312 181 V C -0.777 175.313 176.094 -0.007 0.000 1.115 181 V CA -1.316 60.975 62.300 -0.015 0.000 0.998 181 V CB 1.704 33.508 31.823 -0.031 0.000 1.042 181 V HN 0.819 nan 8.190 nan 0.000 0.433 182 K N 1.732 122.126 120.400 -0.010 0.000 2.448 182 K HA 0.348 4.670 4.320 0.003 0.000 0.278 182 K C 1.347 177.944 176.600 -0.004 0.000 1.009 182 K CA 0.821 57.104 56.287 -0.006 0.000 0.995 182 K CB 0.915 33.410 32.500 -0.007 0.000 0.917 182 K HN 1.103 nan 8.250 nan 0.000 0.481 183 G N 2.958 111.758 108.800 -0.000 0.000 2.586 183 G HA2 -0.258 3.704 3.960 0.003 0.000 0.215 183 G HA3 -0.258 3.704 3.960 0.003 0.000 0.215 183 G C 0.685 175.585 174.900 0.000 0.000 1.128 183 G CA 0.880 45.981 45.100 0.002 0.000 0.774 183 G HN 0.954 nan 8.290 nan 0.000 0.543 184 N N -0.734 117.964 118.700 -0.003 0.000 2.276 184 N HA 0.188 4.930 4.740 0.003 0.000 0.212 184 N C -0.179 175.327 175.510 -0.007 0.000 1.127 184 N CA -0.477 52.571 53.050 -0.004 0.000 0.834 184 N CB 0.571 39.055 38.487 -0.005 0.000 1.014 184 N HN -0.020 nan 8.380 nan 0.000 0.491 185 V N 1.802 121.711 119.914 -0.008 0.000 2.508 185 V HA 0.020 4.141 4.120 0.003 0.000 0.281 185 V C 1.292 177.383 176.094 -0.006 0.000 1.041 185 V CA -0.243 62.051 62.300 -0.011 0.000 1.016 185 V CB 1.253 33.066 31.823 -0.017 0.000 0.984 185 V HN 0.385 nan 8.190 nan 0.000 0.478 186 V N 2.009 121.918 119.914 -0.007 0.000 3.473 186 V HA 0.425 4.546 4.120 0.003 0.000 0.253 186 V C 0.462 176.558 176.094 0.002 0.000 1.340 186 V CA 0.329 62.628 62.300 -0.001 0.000 1.103 186 V CB 0.835 32.656 31.823 -0.004 0.000 0.881 186 V HN 0.567 nan 8.190 nan 0.000 0.451 187 K N 0.076 120.474 120.400 -0.003 0.000 2.536 187 K HA 0.818 5.140 4.320 0.003 0.000 0.269 187 K C -0.953 175.646 176.600 -0.003 0.000 0.965 187 K CA 0.095 56.385 56.287 0.004 0.000 0.860 187 K CB 2.045 34.539 32.500 -0.009 0.000 1.423 187 K HN 1.149 nan 8.250 nan 0.000 0.438 188 V N -1.946 117.978 119.914 0.017 0.000 2.823 188 V HA 0.690 4.812 4.120 0.003 0.000 0.312 188 V C -1.043 175.070 176.094 0.031 0.000 1.072 188 V CA -0.817 61.487 62.300 0.007 0.000 0.937 188 V CB 2.120 33.935 31.823 -0.014 0.000 1.013 188 V HN 0.794 nan 8.190 nan 0.000 0.430 189 D N 2.525 122.934 120.400 0.015 0.000 2.396 189 D HA 0.519 5.161 4.640 0.003 0.000 0.225 189 D C -0.427 175.915 176.300 0.069 0.000 1.121 189 D CA 0.692 54.704 54.000 0.020 0.000 0.853 189 D CB 1.333 42.130 40.800 -0.005 0.000 1.043 189 D HN 0.830 nan 8.370 nan 0.000 0.500 190 S N 3.324 119.111 115.700 0.144 0.000 2.473 190 S HA 0.459 4.931 4.470 0.003 0.000 0.307 190 S C -0.756 173.955 174.600 0.185 0.000 1.094 190 S CA -0.817 57.495 58.200 0.186 0.000 1.070 190 S CB 0.650 63.990 63.200 0.234 0.000 1.019 190 S HN 0.360 nan 8.310 nan 0.000 0.480 191 L N 5.491 126.799 121.223 0.141 0.000 2.410 191 L HA 0.369 4.711 4.340 0.003 0.000 0.273 191 L C 0.431 177.368 176.870 0.112 0.000 1.152 191 L CA 0.298 55.203 54.840 0.107 0.000 0.855 191 L CB 0.340 42.443 42.059 0.073 0.000 1.129 191 L HN 0.868 nan 8.230 nan 0.000 0.463 192 N N 1.544 120.309 118.700 0.109 0.000 2.566 192 N HA 0.188 4.930 4.740 0.003 0.000 0.299 192 N C 0.373 175.912 175.510 0.048 0.000 1.277 192 N CA -0.485 52.624 53.050 0.098 0.000 0.965 192 N CB 0.129 38.706 38.487 0.151 0.000 1.142 192 N HN 0.423 nan 8.380 nan 0.000 0.596 193 D N -1.453 118.982 120.400 0.058 0.000 2.178 193 D HA -0.124 4.518 4.640 0.003 0.000 0.201 193 D C 0.425 176.739 176.300 0.023 0.000 0.980 193 D CA 1.390 55.401 54.000 0.019 0.000 0.842 193 D CB -0.258 40.576 40.800 0.056 0.000 0.948 193 D HN 0.493 nan 8.370 nan 0.000 0.472 194 Y N -0.223 120.053 120.300 -0.040 0.000 2.470 194 Y HA 0.301 4.853 4.550 0.003 0.000 0.284 194 Y C 1.658 177.538 175.900 -0.033 0.000 1.188 194 Y CA 0.080 58.158 58.100 -0.036 0.000 1.269 194 Y CB 0.272 38.718 38.460 -0.024 0.000 1.094 194 Y HN -0.010 nan 8.280 nan 0.000 0.518 195 G N -0.033 108.805 108.800 0.064 0.000 2.179 195 G HA2 -0.259 3.703 3.960 0.003 0.000 0.257 195 G HA3 -0.259 3.703 3.960 0.003 0.000 0.257 195 G C -0.019 174.915 174.900 0.056 0.000 1.010 195 G CA 0.410 45.530 45.100 0.033 0.000 0.736 195 G HN 0.583 nan 8.290 nan 0.000 0.513 196 E N 0.216 120.465 120.200 0.081 0.000 2.133 196 E HA 0.747 5.099 4.350 0.003 0.000 0.274 196 E C 0.465 177.099 176.600 0.057 0.000 0.930 196 E CA -0.745 55.691 56.400 0.060 0.000 0.770 196 E CB 1.009 30.742 29.700 0.055 0.000 1.104 196 E HN 0.710 nan 8.360 nan 0.000 0.403 197 L N 2.301 123.546 121.223 0.036 0.000 2.485 197 L HA 0.283 4.625 4.340 0.003 0.000 0.275 197 L C 0.693 177.561 176.870 -0.004 0.000 1.207 197 L CA 0.387 55.245 54.840 0.031 0.000 0.855 197 L CB 0.651 42.718 42.059 0.013 0.000 1.114 197 L HN 0.928 nan 8.230 nan 0.000 0.485 198 Q N 1.204 120.996 119.800 -0.013 0.000 2.468 198 Q HA 0.327 4.669 4.340 0.003 0.000 0.263 198 Q C -0.934 174.884 176.000 -0.304 0.000 0.979 198 Q CA -0.952 54.751 55.803 -0.166 0.000 0.932 198 Q CB 1.275 29.890 28.738 -0.206 0.000 1.462 198 Q HN 0.587 nan 8.270 nan 0.000 0.403 199 T N -0.816 113.488 114.554 -0.415 0.000 2.868 199 T HA 0.619 4.971 4.350 0.003 0.000 0.292 199 T C -0.834 173.452 174.700 -0.691 0.000 1.028 199 T CA -0.086 61.800 62.100 -0.357 0.000 1.059 199 T CB 0.390 69.122 68.868 -0.226 0.000 0.991 199 T HN 0.590 nan 8.240 nan 0.000 0.531 200 W N -0.002 121.258 121.300 -0.067 0.000 3.274 200 W HA 0.422 5.084 4.660 0.003 0.000 0.327 200 W C -0.543 175.935 176.519 -0.069 0.000 1.172 200 W CA -0.959 56.342 57.345 -0.072 0.000 1.217 200 W CB 1.728 31.127 29.460 -0.101 0.000 1.376 200 W HN 0.670 nan 8.180 nan 0.000 0.507 201 T N 4.108 118.770 114.554 0.180 0.000 2.851 201 T HA 0.412 4.764 4.350 0.003 0.000 0.298 201 T C -0.035 174.717 174.700 0.087 0.000 0.977 201 T CA -0.213 61.943 62.100 0.093 0.000 1.126 201 T CB 0.032 68.937 68.868 0.062 0.000 0.916 201 T HN 0.313 nan 8.240 nan 0.000 0.529 202 I N 0.482 121.079 120.570 0.046 0.000 2.947 202 I HA 0.731 4.902 4.170 0.003 0.000 0.314 202 I C 0.406 176.535 176.117 0.021 0.000 1.028 202 I CA -0.996 60.317 61.300 0.022 0.000 1.077 202 I CB 0.624 38.626 38.000 0.004 0.000 1.274 202 I HN 0.501 nan 8.210 nan 0.000 0.485 203 N N 0.941 119.652 118.700 0.018 0.000 2.806 203 N HA -0.178 4.564 4.740 0.003 0.000 0.248 203 N C -1.028 174.495 175.510 0.022 0.000 1.081 203 N CA 0.729 53.793 53.050 0.023 0.000 0.680 203 N CB -0.716 37.785 38.487 0.023 0.000 0.941 203 N HN 0.833 nan 8.380 nan 0.000 0.554 204 K N 0.000 120.413 120.400 0.021 0.000 2.780 204 K HA 0.000 4.322 4.320 0.003 0.000 0.191 204 K CA 0.000 56.300 56.287 0.021 0.000 0.838 204 K CB 0.000 32.514 32.500 0.023 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543