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 2pg3_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRAVVVFSGG QDSTTCLIQA LQDYDDVHCI TFDYGQRHRA EIEVAQELSQ DATA SEQUENCE KLGAAAHKVL DVGLLNELAT SSLTRDSIPV PDXXXXXXXX XNTFVPGRNI DATA SEQUENCE LFLTLASIYA YQVGAEAVIT GVCETDFSGY PDCRDEFVKA LNQAIVLGIA DATA SEQUENCE RDIRFETPLX WLNKAETWAL ADYYQQLDTV RYHTLTCYNG IKGDGCGQCA DATA SEQUENCE ACHLRANGLA QYQKDAATVX ASLKQKVGL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.737 176.600 0.228 0.000 0.988 2 K CA 0.000 56.365 56.287 0.129 0.000 0.838 2 K CB 0.000 32.548 32.500 0.080 0.000 1.064 3 R N 2.691 123.293 120.500 0.169 0.000 2.628 3 R HA 0.777 5.125 4.340 0.012 0.000 0.288 3 R C -1.631 174.565 176.300 -0.174 0.000 0.980 3 R CA -0.362 55.757 56.100 0.032 0.000 0.891 3 R CB 2.032 32.307 30.300 -0.043 0.000 1.188 3 R HN 0.559 nan 8.270 nan 0.000 0.450 4 A N 3.036 125.621 122.820 -0.391 0.000 2.384 4 A HA 0.682 5.009 4.320 0.012 0.000 0.312 4 A C -1.235 176.193 177.584 -0.260 0.000 1.113 4 A CA -0.640 51.068 52.037 -0.547 0.000 0.779 4 A CB 2.052 20.341 19.000 -1.185 0.000 1.307 4 A HN 0.407 nan 8.150 nan 0.000 0.436 5 V N 1.159 120.969 119.914 -0.173 0.000 2.448 5 V HA 0.452 4.579 4.120 0.012 0.000 0.295 5 V C -0.546 175.497 176.094 -0.086 0.000 1.025 5 V CA -0.485 61.786 62.300 -0.048 0.000 0.859 5 V CB 1.491 33.359 31.823 0.074 0.000 0.988 5 V HN 0.620 nan 8.190 nan 0.000 0.431 6 V N 5.570 125.420 119.914 -0.107 0.000 2.370 6 V HA 0.319 4.446 4.120 0.012 0.000 0.283 6 V C 0.108 176.148 176.094 -0.091 0.000 1.023 6 V CA -0.704 61.540 62.300 -0.094 0.000 0.857 6 V CB 1.776 33.534 31.823 -0.108 0.000 0.985 6 V HN 0.624 nan 8.190 nan 0.000 0.443 7 V N 6.319 126.204 119.914 -0.047 0.000 2.446 7 V HA 0.198 4.325 4.120 0.012 0.000 0.276 7 V C -0.319 175.773 176.094 -0.002 0.000 1.030 7 V CA 0.366 62.633 62.300 -0.055 0.000 1.033 7 V CB 0.018 31.869 31.823 0.048 0.000 0.993 7 V HN 0.666 nan 8.190 nan 0.000 0.477 8 F N 4.477 124.266 119.950 -0.267 0.000 2.547 8 F HA 0.547 5.080 4.527 0.011 0.000 0.316 8 F C 0.687 176.378 175.800 -0.183 0.000 1.121 8 F CA -0.307 57.555 58.000 -0.229 0.000 0.911 8 F CB 2.459 41.257 39.000 -0.336 0.000 1.179 8 F HN 0.425 nan 8.300 nan 0.000 0.443 9 S N 2.065 117.371 115.700 -0.657 0.000 2.733 9 S HA 0.406 4.883 4.470 0.012 0.000 0.247 9 S C 1.104 175.289 174.600 -0.691 0.000 1.043 9 S CA 0.190 58.086 58.200 -0.508 0.000 1.066 9 S CB 0.481 63.511 63.200 -0.284 0.000 1.045 9 S HN 1.840 nan 8.310 nan 0.000 0.586 10 G N 0.561 108.557 108.800 -1.339 0.000 2.157 10 G HA2 -0.095 3.872 3.960 0.012 0.000 0.248 10 G HA3 -0.095 3.872 3.960 0.012 0.000 0.248 10 G C 0.530 175.204 174.900 -0.377 0.000 0.979 10 G CA -0.025 44.620 45.100 -0.758 0.000 0.650 10 G HN 1.091 nan 8.290 nan 0.000 0.529 11 G N -1.295 107.282 108.800 -0.372 0.000 2.531 11 G HA2 0.520 4.487 3.960 0.012 0.000 0.281 11 G HA3 0.520 4.487 3.960 0.012 0.000 0.281 11 G C 0.802 175.576 174.900 -0.209 0.000 1.382 11 G CA 0.802 45.767 45.100 -0.226 0.000 1.045 11 G HN 0.490 nan 8.290 nan 0.000 0.533 12 Q N -1.065 118.609 119.800 -0.209 0.000 2.046 12 Q HA -0.129 4.219 4.340 0.012 0.000 0.200 12 Q C 1.649 177.505 176.000 -0.241 0.000 0.975 12 Q CA 1.970 57.606 55.803 -0.277 0.000 0.836 12 Q CB -0.163 28.316 28.738 -0.432 0.000 0.896 12 Q HN 0.526 nan 8.270 nan 0.000 0.428 13 D N 0.310 120.586 120.400 -0.207 0.000 2.097 13 D HA -0.137 4.510 4.640 0.012 0.000 0.195 13 D C 2.176 178.416 176.300 -0.101 0.000 0.989 13 D CA 1.890 55.797 54.000 -0.154 0.000 0.827 13 D CB -0.313 40.412 40.800 -0.125 0.000 0.966 13 D HN 0.404 nan 8.370 nan 0.000 0.456 14 S N -0.542 115.087 115.700 -0.117 0.000 2.406 14 S HA -0.081 4.396 4.470 0.012 0.000 0.228 14 S C 1.986 176.648 174.600 0.104 0.000 1.020 14 S CA 1.231 59.399 58.200 -0.052 0.000 0.965 14 S CB -0.592 62.497 63.200 -0.186 0.000 0.798 14 S HN 0.108 nan 8.310 nan 0.000 0.488 15 T N 2.276 116.862 114.554 0.053 0.000 2.821 15 T HA -0.039 4.318 4.350 0.012 0.000 0.267 15 T C 1.909 176.657 174.700 0.080 0.000 1.046 15 T CA 1.773 63.997 62.100 0.206 0.000 1.139 15 T CB -0.873 68.068 68.868 0.121 0.000 0.871 15 T HN 0.569 nan 8.240 nan 0.000 0.454 16 T N 1.452 116.005 114.554 -0.001 0.000 2.746 16 T HA -0.125 4.232 4.350 0.012 0.000 0.267 16 T C 2.334 177.036 174.700 0.005 0.000 1.039 16 T CA 1.149 63.245 62.100 -0.006 0.000 1.142 16 T CB -0.752 68.082 68.868 -0.057 0.000 0.866 16 T HN 0.458 nan 8.240 nan 0.000 0.444 17 C N 1.043 120.348 119.300 0.008 0.000 2.432 17 C HA 0.033 4.500 4.460 0.012 0.000 0.277 17 C C 2.628 177.611 174.990 -0.011 0.000 1.249 17 C CA 0.126 59.150 59.018 0.009 0.000 1.725 17 C CB -1.406 26.344 27.740 0.017 0.000 2.028 17 C HN 0.470 nan 8.230 nan 0.000 0.477 18 L N 1.068 122.298 121.223 0.012 0.000 2.042 18 L HA -0.116 4.231 4.340 0.012 0.000 0.210 18 L C 2.192 179.009 176.870 -0.089 0.000 1.076 18 L CA 1.861 56.668 54.840 -0.055 0.000 0.749 18 L CB -0.700 41.302 42.059 -0.095 0.000 0.893 18 L HN 0.332 nan 8.230 nan 0.000 0.432 19 I N -0.848 119.673 120.570 -0.080 0.000 2.179 19 I HA -0.336 3.841 4.170 0.012 0.000 0.242 19 I C 2.629 178.538 176.117 -0.346 0.000 1.088 19 I CA 1.739 62.953 61.300 -0.143 0.000 1.357 19 I CB -0.347 37.614 38.000 -0.067 0.000 1.051 19 I HN 0.473 nan 8.210 nan 0.000 0.409 20 Q N 1.088 120.638 119.800 -0.416 0.000 2.096 20 Q HA -0.246 4.101 4.340 0.012 0.000 0.204 20 Q C 2.274 178.121 176.000 -0.255 0.000 0.982 20 Q CA 2.074 57.499 55.803 -0.629 0.000 0.850 20 Q CB -0.157 28.442 28.738 -0.233 0.000 0.901 20 Q HN 0.533 nan 8.270 nan 0.000 0.422 21 A N 0.659 123.433 122.820 -0.077 0.000 1.933 21 A HA -0.149 4.178 4.320 0.012 0.000 0.218 21 A C 2.027 179.673 177.584 0.103 0.000 1.175 21 A CA 1.242 53.339 52.037 0.100 0.000 0.628 21 A CB -0.673 18.345 19.000 0.031 0.000 0.814 21 A HN 0.480 nan 8.150 nan 0.000 0.444 22 L N -0.685 120.521 121.223 -0.028 0.000 2.201 22 L HA -0.189 4.158 4.340 0.012 0.000 0.212 22 L C 2.692 179.548 176.870 -0.025 0.000 1.105 22 L CA 0.825 55.650 54.840 -0.025 0.000 0.775 22 L CB -0.315 41.705 42.059 -0.065 0.000 0.913 22 L HN 0.371 nan 8.230 nan 0.000 0.440 23 Q N -0.415 119.338 119.800 -0.077 0.000 2.137 23 Q HA -0.122 4.225 4.340 0.012 0.000 0.198 23 Q C 1.431 177.423 176.000 -0.014 0.000 0.960 23 Q CA 1.174 56.956 55.803 -0.033 0.000 0.847 23 Q CB -0.068 28.655 28.738 -0.026 0.000 0.915 23 Q HN 0.508 nan 8.270 nan 0.000 0.448 24 D N -1.227 119.155 120.400 -0.030 0.000 2.327 24 D HA 0.038 4.685 4.640 0.012 0.000 0.205 24 D C -0.027 176.049 176.300 -0.374 0.000 0.989 24 D CA 0.463 54.360 54.000 -0.172 0.000 0.873 24 D CB 0.322 40.996 40.800 -0.210 0.000 0.955 24 D HN 0.144 nan 8.370 nan 0.000 0.515 25 Y N 0.375 120.668 120.300 -0.012 0.000 2.562 25 Y HA 0.232 4.791 4.550 0.015 0.000 0.343 25 Y C 1.102 176.995 175.900 -0.011 0.000 1.025 25 Y CA -0.990 57.104 58.100 -0.010 0.000 1.082 25 Y CB 1.478 39.931 38.460 -0.011 0.000 1.264 25 Y HN -0.327 nan 8.280 nan 0.000 0.478 26 D N 0.057 120.546 120.400 0.148 0.000 2.289 26 D HA -0.005 4.642 4.640 0.012 0.000 0.207 26 D C -0.493 175.855 176.300 0.079 0.000 0.966 26 D CA 1.286 55.333 54.000 0.079 0.000 0.868 26 D CB 0.338 41.170 40.800 0.054 0.000 0.943 26 D HN 0.511 nan 8.370 nan 0.000 0.514 27 D N -0.532 119.934 120.400 0.110 0.000 2.970 27 D HA 0.294 4.941 4.640 0.012 0.000 0.230 27 D C -1.476 174.870 176.300 0.076 0.000 1.276 27 D CA -0.398 53.653 54.000 0.084 0.000 0.910 27 D CB 2.460 43.309 40.800 0.081 0.000 1.590 27 D HN -0.356 nan 8.370 nan 0.000 0.551 28 V N 3.755 123.703 119.914 0.057 0.000 2.531 28 V HA 0.422 4.549 4.120 0.012 0.000 0.301 28 V C -0.272 175.867 176.094 0.075 0.000 1.034 28 V CA -0.749 61.560 62.300 0.015 0.000 0.865 28 V CB 1.809 33.594 31.823 -0.063 0.000 0.995 28 V HN 0.600 nan 8.190 nan 0.000 0.424 29 H N 1.701 120.709 119.070 -0.103 0.000 2.502 29 H HA 0.511 5.073 4.556 0.011 0.000 0.338 29 H C -0.965 174.240 175.328 -0.206 0.000 1.155 29 H CA -0.571 55.430 56.048 -0.077 0.000 1.237 29 H CB 1.988 31.822 29.762 0.120 0.000 1.534 29 H HN 0.609 nan 8.280 nan 0.000 0.523 30 C N 3.102 122.242 119.300 -0.268 0.000 2.435 30 C HA 0.517 4.984 4.460 0.012 0.000 0.333 30 C C 0.211 174.884 174.990 -0.529 0.000 1.202 30 C CA -0.614 58.086 59.018 -0.529 0.000 1.830 30 C CB 0.597 27.684 27.740 -1.089 0.000 2.326 30 C HN 0.635 nan 8.230 nan 0.000 0.507 31 I N 1.759 122.022 120.570 -0.512 0.000 2.533 31 I HA 0.435 4.612 4.170 0.012 0.000 0.290 31 I C -0.565 175.161 176.117 -0.652 0.000 1.056 31 I CA 0.393 61.306 61.300 -0.643 0.000 1.057 31 I CB 1.745 39.255 38.000 -0.818 0.000 1.240 31 I HN 0.644 nan 8.210 nan 0.000 0.423 32 T N 7.327 121.565 114.554 -0.528 0.000 2.792 32 T HA 0.502 4.859 4.350 0.012 0.000 0.280 32 T C -0.834 173.492 174.700 -0.622 0.000 0.990 32 T CA -0.125 61.712 62.100 -0.439 0.000 0.960 32 T CB 0.580 69.454 68.868 0.010 0.000 0.939 32 T HN 0.198 nan 8.240 nan 0.000 0.439 33 F N 2.620 122.417 119.950 -0.254 0.000 2.334 33 F HA 0.345 4.878 4.527 0.011 0.000 0.367 33 F C 0.600 176.326 175.800 -0.123 0.000 1.115 33 F CA -1.584 56.254 58.000 -0.271 0.000 1.116 33 F CB 0.659 39.224 39.000 -0.725 0.000 1.230 33 F HN 0.404 nan 8.300 nan 0.000 0.484 34 D N 3.406 123.868 120.400 0.103 0.000 2.396 34 D HA 0.136 4.783 4.640 0.012 0.000 0.225 34 D C -0.197 176.197 176.300 0.156 0.000 1.121 34 D CA -0.370 53.648 54.000 0.031 0.000 0.853 34 D CB 0.309 41.101 40.800 -0.015 0.000 1.043 34 D HN 0.470 nan 8.370 nan 0.000 0.500 35 Y N 2.147 122.481 120.300 0.057 0.000 2.682 35 Y HA 0.568 5.125 4.550 0.011 0.000 0.251 35 Y C 1.179 177.104 175.900 0.041 0.000 1.172 35 Y CA -0.311 57.826 58.100 0.063 0.000 1.186 35 Y CB 0.536 39.055 38.460 0.097 0.000 1.216 35 Y HN 0.392 nan 8.280 nan 0.000 0.540 36 G N -0.639 108.072 108.800 -0.148 0.000 2.699 36 G HA2 -0.291 3.676 3.960 0.012 0.000 0.198 36 G HA3 -0.291 3.676 3.960 0.012 0.000 0.198 36 G C 0.535 175.325 174.900 -0.185 0.000 1.033 36 G CA 0.241 45.278 45.100 -0.106 0.000 0.728 36 G HN 0.253 nan 8.290 nan 0.000 0.484 37 Q N -1.164 118.390 119.800 -0.409 0.000 2.365 37 Q HA -0.302 4.045 4.340 0.012 0.000 0.418 37 Q C 1.834 177.737 176.000 -0.162 0.000 0.738 37 Q CA 2.881 58.456 55.803 -0.380 0.000 0.990 37 Q CB -0.730 27.805 28.738 -0.338 0.000 1.967 37 Q HN 0.642 nan 8.270 nan 0.000 0.954 38 R N -1.725 118.722 120.500 -0.088 0.000 2.755 38 R HA 0.441 4.788 4.340 0.012 0.000 0.099 38 R C -0.303 176.087 176.300 0.151 0.000 0.950 38 R CA 0.661 56.759 56.100 -0.003 0.000 0.769 38 R CB -0.025 30.223 30.300 -0.087 0.000 0.657 38 R HN 0.895 nan 8.270 nan 0.000 0.357 39 H N -2.905 116.126 119.070 -0.066 0.000 2.950 39 H HA 0.355 4.918 4.556 0.012 0.000 0.307 39 H C 0.820 176.116 175.328 -0.053 0.000 1.403 39 H CA 0.153 56.168 56.048 -0.054 0.000 1.145 39 H CB 0.626 30.364 29.762 -0.039 0.000 1.844 39 H HN 0.379 nan 8.280 nan 0.000 0.515 40 R N 0.878 121.376 120.500 -0.003 0.000 2.191 40 R HA -0.209 4.138 4.340 0.012 0.000 0.248 40 R C 2.416 178.612 176.300 -0.174 0.000 1.127 40 R CA 3.981 60.039 56.100 -0.070 0.000 0.943 40 R CB -2.052 28.242 30.300 -0.010 0.000 0.891 40 R HN 0.852 nan 8.270 nan 0.000 0.439 41 A N 1.019 123.692 122.820 -0.244 0.000 1.877 41 A HA -0.201 4.126 4.320 0.012 0.000 0.216 41 A C 2.278 179.656 177.584 -0.343 0.000 1.186 41 A CA 1.786 53.663 52.037 -0.265 0.000 0.620 41 A CB -0.392 18.511 19.000 -0.162 0.000 0.822 41 A HN 0.777 nan 8.150 nan 0.000 0.443 42 E N -0.161 119.683 120.200 -0.593 0.000 2.058 42 E HA -0.201 4.156 4.350 0.012 0.000 0.194 42 E C 1.974 178.446 176.600 -0.212 0.000 0.997 42 E CA 1.401 57.597 56.400 -0.341 0.000 0.801 42 E CB -0.450 29.067 29.700 -0.305 0.000 0.746 42 E HN 0.701 nan 8.360 nan 0.000 0.450 43 I N 1.581 122.021 120.570 -0.218 0.000 2.208 43 I HA -0.291 3.887 4.170 0.012 0.000 0.245 43 I C 2.992 179.005 176.117 -0.173 0.000 1.097 43 I CA 1.850 63.050 61.300 -0.168 0.000 1.363 43 I CB -0.680 37.225 38.000 -0.158 0.000 1.051 43 I HN 0.217 nan 8.210 nan 0.000 0.413 44 E N 0.488 120.585 120.200 -0.171 0.000 2.153 44 E HA -0.151 4.207 4.350 0.012 0.000 0.194 44 E C 2.196 178.732 176.600 -0.107 0.000 0.988 44 E CA 1.725 58.037 56.400 -0.146 0.000 0.811 44 E CB -1.063 28.566 29.700 -0.119 0.000 0.746 44 E HN 0.363 nan 8.360 nan 0.000 0.466 45 V N 0.901 120.758 119.914 -0.094 0.000 2.307 45 V HA -0.099 4.028 4.120 0.012 0.000 0.245 45 V C 2.999 179.096 176.094 0.004 0.000 1.045 45 V CA 1.685 63.960 62.300 -0.042 0.000 1.024 45 V CB -0.811 30.991 31.823 -0.034 0.000 0.651 45 V HN 0.662 nan 8.190 nan 0.000 0.449 46 A N -0.804 122.025 122.820 0.015 0.000 1.986 46 A HA -0.327 4.000 4.320 0.012 0.000 0.220 46 A C 2.180 179.912 177.584 0.247 0.000 1.171 46 A CA 2.170 54.302 52.037 0.158 0.000 0.640 46 A CB -0.505 18.559 19.000 0.106 0.000 0.811 46 A HN 0.657 nan 8.150 nan 0.000 0.451 47 Q N -1.414 118.370 119.800 -0.027 0.000 2.079 47 Q HA -0.135 4.212 4.340 0.012 0.000 0.200 47 Q C 2.425 178.412 176.000 -0.022 0.000 0.974 47 Q CA 1.776 57.493 55.803 -0.142 0.000 0.840 47 Q CB -0.345 28.180 28.738 -0.355 0.000 0.898 47 Q HN 0.865 nan 8.270 nan 0.000 0.430 48 E N 1.074 121.259 120.200 -0.025 0.000 2.110 48 E HA -0.178 4.179 4.350 0.012 0.000 0.193 48 E C 1.770 178.370 176.600 0.001 0.000 0.988 48 E CA 1.255 57.644 56.400 -0.020 0.000 0.804 48 E CB -0.794 28.892 29.700 -0.023 0.000 0.745 48 E HN 0.219 nan 8.360 nan 0.000 0.458 49 L N 1.509 122.762 121.223 0.050 0.000 2.012 49 L HA -0.158 4.189 4.340 0.012 0.000 0.210 49 L C 2.797 179.683 176.870 0.027 0.000 1.073 49 L CA 3.007 57.891 54.840 0.072 0.000 0.748 49 L CB -0.730 41.439 42.059 0.183 0.000 0.891 49 L HN 0.480 nan 8.230 nan 0.000 0.431 50 S N -1.576 114.129 115.700 0.009 0.000 2.355 50 S HA -0.285 4.192 4.470 0.012 0.000 0.222 50 S C 2.014 176.543 174.600 -0.119 0.000 1.031 50 S CA 1.226 59.319 58.200 -0.178 0.000 0.993 50 S CB -0.837 62.182 63.200 -0.302 0.000 0.859 50 S HN 0.639 nan 8.310 nan 0.000 0.453 51 Q N 1.027 120.791 119.800 -0.060 0.000 2.045 51 Q HA -0.202 4.145 4.340 0.012 0.000 0.206 51 Q C 2.359 178.321 176.000 -0.063 0.000 0.991 51 Q CA 2.212 57.977 55.803 -0.063 0.000 0.851 51 Q CB -0.250 28.459 28.738 -0.049 0.000 0.911 51 Q HN 0.600 nan 8.270 nan 0.000 0.418 52 K N 0.052 120.419 120.400 -0.055 0.000 2.217 52 K HA 0.004 4.332 4.320 0.012 0.000 0.202 52 K C 1.973 178.536 176.600 -0.060 0.000 1.051 52 K CA 0.729 56.981 56.287 -0.058 0.000 0.952 52 K CB -0.357 32.103 32.500 -0.067 0.000 0.736 52 K HN 0.408 nan 8.250 nan 0.000 0.453 53 L N -1.124 120.060 121.223 -0.064 0.000 2.376 53 L HA 0.168 4.516 4.340 0.012 0.000 0.219 53 L C 1.732 178.560 176.870 -0.070 0.000 1.133 53 L CA 1.077 55.879 54.840 -0.064 0.000 0.816 53 L CB 0.020 42.038 42.059 -0.069 0.000 0.933 53 L HN 0.640 nan 8.230 nan 0.000 0.449 54 G N -0.927 107.826 108.800 -0.079 0.000 2.175 54 G HA2 -0.167 3.800 3.960 0.012 0.000 0.182 54 G HA3 -0.167 3.800 3.960 0.012 0.000 0.182 54 G C 0.355 175.199 174.900 -0.094 0.000 1.003 54 G CA -0.230 44.826 45.100 -0.073 0.000 0.666 54 G HN 0.423 nan 8.290 nan 0.000 0.506 55 A N 0.378 123.115 122.820 -0.138 0.000 2.531 55 A HA 0.697 5.024 4.320 0.012 0.000 0.236 55 A C 1.733 179.232 177.584 -0.142 0.000 1.062 55 A CA 1.189 53.126 52.037 -0.167 0.000 0.760 55 A CB 0.499 19.341 19.000 -0.263 0.000 0.995 55 A HN 1.761 nan 8.150 nan 0.000 0.501 56 A N 1.759 124.493 122.820 -0.143 0.000 2.067 56 A HA 0.480 4.807 4.320 0.012 0.000 0.217 56 A C 1.124 178.541 177.584 -0.278 0.000 1.156 56 A CA 1.705 53.647 52.037 -0.158 0.000 0.683 56 A CB -0.352 18.598 19.000 -0.082 0.000 0.808 56 A HN 2.380 nan 8.150 nan 0.000 0.455 57 A N -2.205 120.376 122.820 -0.399 0.000 2.601 57 A HA 0.619 4.946 4.320 0.012 0.000 0.291 57 A C -1.087 176.360 177.584 -0.228 0.000 1.075 57 A CA -0.351 51.472 52.037 -0.357 0.000 0.671 57 A CB 0.476 19.141 19.000 -0.558 0.000 1.277 57 A HN 0.511 nan 8.150 nan 0.000 0.417 58 H N 0.382 119.323 119.070 -0.216 0.000 3.177 58 H HA 0.505 5.068 4.556 0.012 0.000 0.314 58 H C -0.793 174.434 175.328 -0.168 0.000 1.059 58 H CA -0.498 55.431 56.048 -0.198 0.000 1.515 58 H CB 0.790 30.441 29.762 -0.185 0.000 1.672 58 H HN 0.599 nan 8.280 nan 0.000 0.514 59 K N 3.779 124.184 120.400 0.008 0.000 2.201 59 K HA 0.341 4.668 4.320 0.012 0.000 0.278 59 K C -1.406 175.145 176.600 -0.081 0.000 1.027 59 K CA -0.489 55.751 56.287 -0.079 0.000 0.909 59 K CB 1.070 33.398 32.500 -0.286 0.000 1.062 59 K HN 0.285 nan 8.250 nan 0.000 0.465 60 V N 6.049 125.917 119.914 -0.077 0.000 2.384 60 V HA 0.416 4.543 4.120 0.012 0.000 0.287 60 V C -0.974 175.073 176.094 -0.079 0.000 1.020 60 V CA -0.947 61.291 62.300 -0.103 0.000 0.850 60 V CB 1.080 32.838 31.823 -0.109 0.000 0.987 60 V HN 0.636 nan 8.190 nan 0.000 0.436 61 L N 4.314 125.488 121.223 -0.081 0.000 2.325 61 L HA 0.589 4.936 4.340 0.012 0.000 0.281 61 L C -0.262 176.669 176.870 0.102 0.000 1.004 61 L CA -0.208 54.652 54.840 0.034 0.000 0.823 61 L CB 1.634 43.751 42.059 0.098 0.000 1.236 61 L HN 0.634 nan 8.230 nan 0.000 0.415 62 D N 3.555 124.009 120.400 0.090 0.000 2.346 62 D HA 0.096 4.743 4.640 0.012 0.000 0.260 62 D C 0.367 176.754 176.300 0.145 0.000 1.252 62 D CA 0.147 54.210 54.000 0.105 0.000 0.895 62 D CB 0.879 41.721 40.800 0.070 0.000 1.097 62 D HN 0.345 nan 8.370 nan 0.000 0.489 63 V N 2.247 122.281 119.914 0.200 0.000 2.894 63 V HA 0.481 4.608 4.120 0.012 0.000 0.373 63 V C 1.429 177.626 176.094 0.172 0.000 1.286 63 V CA -0.056 62.359 62.300 0.192 0.000 1.331 63 V CB 0.388 32.364 31.823 0.254 0.000 1.415 63 V HN 0.433 nan 8.190 nan 0.000 0.585 64 G N 1.325 110.211 108.800 0.144 0.000 2.625 64 G HA2 -0.120 3.847 3.960 0.012 0.000 0.214 64 G HA3 -0.120 3.847 3.960 0.012 0.000 0.214 64 G C 1.217 176.157 174.900 0.067 0.000 1.132 64 G CA 1.007 46.182 45.100 0.126 0.000 0.782 64 G HN 0.820 nan 8.290 nan 0.000 0.538 65 L N -1.757 119.492 121.223 0.044 0.000 2.201 65 L HA 0.178 4.525 4.340 0.012 0.000 0.212 65 L C 2.438 179.292 176.870 -0.027 0.000 1.105 65 L CA 0.655 55.500 54.840 0.008 0.000 0.775 65 L CB -0.386 41.675 42.059 0.004 0.000 0.913 65 L HN 0.066 nan 8.230 nan 0.000 0.440 66 L N 1.018 122.212 121.223 -0.048 0.000 2.013 66 L HA -0.248 4.099 4.340 0.012 0.000 0.212 66 L C 2.501 179.307 176.870 -0.107 0.000 1.073 66 L CA 1.637 56.400 54.840 -0.129 0.000 0.753 66 L CB -0.809 41.108 42.059 -0.237 0.000 0.890 66 L HN 0.482 nan 8.230 nan 0.000 0.432 67 N N -0.688 117.989 118.700 -0.038 0.000 2.289 67 N HA -0.165 4.582 4.740 0.012 0.000 0.184 67 N C 1.774 177.274 175.510 -0.016 0.000 1.016 67 N CA 1.114 54.159 53.050 -0.008 0.000 0.872 67 N CB -0.264 38.254 38.487 0.053 0.000 0.973 67 N HN 0.257 nan 8.380 nan 0.000 0.433 68 E N 0.443 120.633 120.200 -0.017 0.000 2.268 68 E HA 0.064 4.421 4.350 0.012 0.000 0.195 68 E C 1.957 178.538 176.600 -0.032 0.000 0.995 68 E CA 0.204 56.594 56.400 -0.017 0.000 0.836 68 E CB -0.211 29.483 29.700 -0.011 0.000 0.763 68 E HN 0.447 nan 8.360 nan 0.000 0.491 69 L N -0.307 120.882 121.223 -0.057 0.000 2.592 69 L HA 0.344 4.691 4.340 0.012 0.000 0.227 69 L C 1.257 178.081 176.870 -0.077 0.000 1.127 69 L CA -0.182 54.614 54.840 -0.073 0.000 0.884 69 L CB -0.180 41.816 42.059 -0.105 0.000 1.065 69 L HN 0.106 nan 8.230 nan 0.000 0.457 70 A N -0.086 122.695 122.820 -0.066 0.000 2.445 70 A HA 0.141 4.468 4.320 0.012 0.000 0.242 70 A C 1.448 179.022 177.584 -0.016 0.000 1.075 70 A CA 0.121 52.131 52.037 -0.045 0.000 0.777 70 A CB 0.301 19.284 19.000 -0.027 0.000 1.013 70 A HN 0.188 nan 8.150 nan 0.000 0.493 71 T N 1.682 116.238 114.554 0.003 0.000 2.720 71 T HA -0.195 4.162 4.350 0.012 0.000 0.268 71 T C 2.291 176.996 174.700 0.010 0.000 1.037 71 T CA 2.317 64.424 62.100 0.012 0.000 1.144 71 T CB -0.391 68.495 68.868 0.030 0.000 0.864 71 T HN 1.019 nan 8.240 nan 0.000 0.444 72 S N 1.534 117.242 115.700 0.013 0.000 2.370 72 S HA -0.126 4.351 4.470 0.012 0.000 0.226 72 S C 2.318 176.922 174.600 0.006 0.000 1.033 72 S CA 1.465 59.671 58.200 0.011 0.000 1.011 72 S CB -0.635 62.574 63.200 0.014 0.000 0.852 72 S HN 0.426 nan 8.310 nan 0.000 0.457 73 S N 2.522 118.223 115.700 0.002 0.000 2.355 73 S HA 0.127 4.604 4.470 0.012 0.000 0.222 73 S C 1.885 176.484 174.600 -0.002 0.000 1.031 73 S CA 1.270 59.471 58.200 0.000 0.000 0.993 73 S CB -0.647 62.551 63.200 -0.003 0.000 0.859 73 S HN 0.428 nan 8.310 nan 0.000 0.453 74 L N 1.551 122.771 121.223 -0.005 0.000 2.012 74 L HA -0.153 4.194 4.340 0.012 0.000 0.210 74 L C 2.980 179.850 176.870 -0.001 0.000 1.073 74 L CA 1.663 56.500 54.840 -0.005 0.000 0.748 74 L CB -1.506 40.549 42.059 -0.007 0.000 0.891 74 L HN 0.481 nan 8.230 nan 0.000 0.431 75 T N -2.572 111.982 114.554 0.001 0.000 2.821 75 T HA -0.242 4.115 4.350 0.012 0.000 0.267 75 T C 1.984 176.685 174.700 0.002 0.000 1.046 75 T CA 0.973 63.074 62.100 0.002 0.000 1.139 75 T CB -0.348 68.523 68.868 0.004 0.000 0.871 75 T HN 0.246 nan 8.240 nan 0.000 0.454 76 R N 1.979 122.480 120.500 0.002 0.000 2.096 76 R HA -0.077 4.270 4.340 0.012 0.000 0.235 76 R C 2.142 178.443 176.300 0.002 0.000 1.127 76 R CA 1.783 57.884 56.100 0.003 0.000 0.968 76 R CB -0.834 29.468 30.300 0.004 0.000 0.861 76 R HN 0.664 nan 8.270 nan 0.000 0.440 77 D N -0.675 119.726 120.400 0.001 0.000 2.344 77 D HA 0.228 4.876 4.640 0.012 0.000 0.242 77 D C 0.734 177.034 176.300 -0.000 0.000 1.159 77 D CA 0.759 54.759 54.000 0.000 0.000 0.859 77 D CB -0.350 40.449 40.800 -0.001 0.000 0.925 77 D HN 0.502 nan 8.370 nan 0.000 0.510 78 S N -0.541 115.159 115.700 0.000 0.000 3.561 78 S HA -0.111 4.366 4.470 0.012 0.000 0.318 78 S C 0.610 175.210 174.600 -0.001 0.000 1.181 78 S CA 0.710 58.910 58.200 0.000 0.000 0.916 78 S CB -2.220 60.980 63.200 0.000 0.000 0.966 78 S HN 0.604 nan 8.310 nan 0.000 0.550 79 I N 2.255 122.825 120.570 -0.001 0.000 2.342 79 I HA 0.345 4.522 4.170 0.012 0.000 0.291 79 I C -1.916 174.201 176.117 -0.001 0.000 1.010 79 I CA -2.574 58.725 61.300 -0.002 0.000 1.308 79 I CB 0.634 38.632 38.000 -0.004 0.000 1.400 79 I HN 0.107 nan 8.210 nan 0.000 0.488 80 P HA 0.204 nan 4.420 nan 0.000 0.271 80 P C -0.500 176.800 177.300 0.001 0.000 1.226 80 P CA -0.010 63.090 63.100 0.000 0.000 0.765 80 P CB 1.119 32.819 31.700 -0.000 0.000 0.835 81 V N 5.506 125.421 119.914 0.002 0.000 2.815 81 V HA 0.426 4.553 4.120 0.012 0.000 0.314 81 V C -1.974 174.123 176.094 0.004 0.000 1.064 81 V CA -1.693 60.609 62.300 0.004 0.000 0.952 81 V CB 1.286 33.113 31.823 0.007 0.000 1.020 81 V HN 0.545 nan 8.190 nan 0.000 0.439 82 P HA 0.428 nan 4.420 nan 0.000 0.276 82 P C -0.297 177.005 177.300 0.003 0.000 1.235 82 P CA 0.072 63.174 63.100 0.003 0.000 0.772 82 P CB 0.174 31.876 31.700 0.003 0.000 0.871 94 T N -2.194 112.416 114.554 0.092 0.000 3.134 94 T HA 0.349 4.706 4.350 0.012 0.000 0.260 94 T C 0.082 174.829 174.700 0.078 0.000 1.027 94 T CA -0.107 62.034 62.100 0.068 0.000 0.913 94 T CB -0.921 67.982 68.868 0.060 0.000 1.046 94 T HN 0.880 nan 8.240 nan 0.000 0.553 95 F N 2.564 122.512 119.950 -0.003 0.000 2.443 95 F HA 0.583 5.117 4.527 0.012 0.000 0.353 95 F C -0.791 174.993 175.800 -0.027 0.000 1.101 95 F CA -1.041 56.956 58.000 -0.004 0.000 1.226 95 F CB 0.973 39.974 39.000 0.002 0.000 1.140 95 F HN -0.044 nan 8.300 nan 0.000 0.557 96 V N 7.987 127.236 119.914 -1.108 0.000 2.482 96 V HA 0.357 4.484 4.120 0.012 0.000 0.295 96 V C -2.100 173.275 176.094 -1.198 0.000 1.026 96 V CA -1.492 60.266 62.300 -0.904 0.000 0.856 96 V CB 1.567 33.100 31.823 -0.483 0.000 1.001 96 V HN 0.713 nan 8.190 nan 0.000 0.424 97 P HA 0.266 nan 4.420 nan 0.000 0.274 97 P C 0.703 177.803 177.300 -0.332 0.000 1.231 97 P CA 0.585 63.420 63.100 -0.441 0.000 0.790 97 P CB 1.200 32.839 31.700 -0.102 0.000 0.951 98 G N 2.537 111.187 108.800 -0.250 0.000 2.273 98 G HA2 -0.316 3.651 3.960 0.012 0.000 0.280 98 G HA3 -0.316 3.651 3.960 0.012 0.000 0.280 98 G C 1.051 175.719 174.900 -0.387 0.000 1.047 98 G CA 0.615 45.547 45.100 -0.281 0.000 0.869 98 G HN 0.823 nan 8.290 nan 0.000 0.502 99 R N -0.343 119.855 120.500 -0.503 0.000 2.115 99 R HA -0.047 4.300 4.340 0.012 0.000 0.230 99 R C 1.854 177.508 176.300 -1.078 0.000 1.111 99 R CA 1.527 57.145 56.100 -0.804 0.000 0.976 99 R CB -0.339 29.450 30.300 -0.853 0.000 0.870 99 R HN 0.321 nan 8.270 nan 0.000 0.445 100 N N 0.757 119.066 118.700 -0.652 0.000 2.457 100 N HA 0.029 4.776 4.740 0.012 0.000 0.180 100 N C 1.541 176.960 175.510 -0.153 0.000 1.050 100 N CA 0.565 53.382 53.050 -0.388 0.000 0.906 100 N CB 0.032 38.434 38.487 -0.141 0.000 0.968 100 N HN 0.309 nan 8.380 nan 0.000 0.445 101 I N -0.383 120.108 120.570 -0.131 0.000 2.179 101 I HA -0.236 3.941 4.170 0.012 0.000 0.242 101 I C 1.998 178.073 176.117 -0.071 0.000 1.088 101 I CA 0.590 61.925 61.300 0.058 0.000 1.357 101 I CB -0.284 37.749 38.000 0.054 0.000 1.051 101 I HN 0.169 nan 8.210 nan 0.000 0.409 102 L N 0.401 121.484 121.223 -0.233 0.000 1.990 102 L HA -0.252 4.095 4.340 0.012 0.000 0.213 102 L C 2.336 179.073 176.870 -0.222 0.000 1.072 102 L CA 2.073 56.763 54.840 -0.251 0.000 0.755 102 L CB -0.624 41.216 42.059 -0.365 0.000 0.889 102 L HN 0.036 nan 8.230 nan 0.000 0.432 103 F N -0.658 119.031 119.950 -0.436 0.000 2.102 103 F HA -0.193 4.341 4.527 0.011 0.000 0.298 103 F C 2.423 178.011 175.800 -0.353 0.000 1.105 103 F CA 1.069 58.644 58.000 -0.708 0.000 1.239 103 F CB -1.284 37.430 39.000 -0.477 0.000 0.991 103 F HN 0.051 nan 8.300 nan 0.000 0.474 104 L N -0.833 120.369 121.223 -0.034 0.000 2.093 104 L HA -0.197 4.150 4.340 0.012 0.000 0.208 104 L C 2.310 179.160 176.870 -0.033 0.000 1.085 104 L CA 1.457 56.206 54.840 -0.152 0.000 0.755 104 L CB -0.959 40.930 42.059 -0.284 0.000 0.904 104 L HN 0.150 nan 8.230 nan 0.000 0.435 105 T N 0.218 114.788 114.554 0.027 0.000 2.708 105 T HA -0.154 4.203 4.350 0.012 0.000 0.266 105 T C 1.943 176.698 174.700 0.091 0.000 1.037 105 T CA 1.231 63.377 62.100 0.077 0.000 1.146 105 T CB -0.200 68.690 68.868 0.036 0.000 0.865 105 T HN 0.185 nan 8.240 nan 0.000 0.435 106 L N 0.734 121.990 121.223 0.055 0.000 2.056 106 L HA 0.000 4.348 4.340 0.012 0.000 0.207 106 L C 3.054 180.102 176.870 0.298 0.000 1.078 106 L CA 1.035 55.964 54.840 0.149 0.000 0.749 106 L CB -0.672 41.450 42.059 0.106 0.000 0.901 106 L HN 0.223 nan 8.230 nan 0.000 0.433 107 A N -0.491 122.533 122.820 0.341 0.000 1.940 107 A HA -0.208 4.119 4.320 0.012 0.000 0.219 107 A C 2.511 180.256 177.584 0.268 0.000 1.176 107 A CA 2.200 54.428 52.037 0.320 0.000 0.631 107 A CB -0.579 18.559 19.000 0.229 0.000 0.814 107 A HN 0.389 nan 8.150 nan 0.000 0.446 108 S N -0.246 115.592 115.700 0.231 0.000 2.368 108 S HA -0.080 4.397 4.470 0.012 0.000 0.224 108 S C 1.809 176.548 174.600 0.233 0.000 1.029 108 S CA 1.366 59.726 58.200 0.267 0.000 0.988 108 S CB -0.471 62.922 63.200 0.321 0.000 0.838 108 S HN 0.553 nan 8.310 nan 0.000 0.462 109 I N 0.212 120.900 120.570 0.196 0.000 2.163 109 I HA -0.240 3.937 4.170 0.012 0.000 0.243 109 I C 2.281 178.517 176.117 0.199 0.000 1.085 109 I CA 1.591 62.980 61.300 0.150 0.000 1.347 109 I CB -0.421 37.645 38.000 0.110 0.000 1.044 109 I HN 0.278 nan 8.210 nan 0.000 0.408 110 Y N 1.696 122.072 120.300 0.125 0.000 2.097 110 Y HA -0.329 4.228 4.550 0.011 0.000 0.282 110 Y C 2.565 178.508 175.900 0.073 0.000 1.152 110 Y CA 1.620 59.781 58.100 0.102 0.000 1.136 110 Y CB -0.493 38.025 38.460 0.098 0.000 0.975 110 Y HN 0.130 nan 8.280 nan 0.000 0.498 111 A N -0.334 122.567 122.820 0.134 0.000 1.892 111 A HA -0.311 4.016 4.320 0.012 0.000 0.218 111 A C 2.161 179.724 177.584 -0.036 0.000 1.188 111 A CA 1.968 54.008 52.037 0.004 0.000 0.631 111 A CB -1.764 17.297 19.000 0.101 0.000 0.822 111 A HN 0.738 nan 8.150 nan 0.000 0.447 112 Y N 0.547 120.816 120.300 -0.050 0.000 2.081 112 Y HA -0.292 4.265 4.550 0.012 0.000 0.280 112 Y C 2.594 178.431 175.900 -0.104 0.000 1.163 112 Y CA 2.509 60.576 58.100 -0.054 0.000 1.135 112 Y CB -0.186 38.267 38.460 -0.012 0.000 0.970 112 Y HN 0.357 nan 8.280 nan 0.000 0.498 113 Q N -0.591 119.278 119.800 0.115 0.000 2.230 113 Q HA -0.059 4.288 4.340 0.012 0.000 0.202 113 Q C 2.112 178.009 176.000 -0.172 0.000 0.963 113 Q CA 1.674 57.483 55.803 0.010 0.000 0.866 113 Q CB -0.457 28.269 28.738 -0.020 0.000 0.931 113 Q HN 0.600 nan 8.270 nan 0.000 0.452 114 V N -4.044 115.674 119.914 -0.326 0.000 3.483 114 V HA 0.502 4.630 4.120 0.012 0.000 0.301 114 V C 0.910 176.817 176.094 -0.311 0.000 1.389 114 V CA 0.459 62.533 62.300 -0.377 0.000 1.101 114 V CB -0.076 31.329 31.823 -0.697 0.000 0.971 114 V HN 0.278 nan 8.190 nan 0.000 0.434 115 G N 0.417 109.062 108.800 -0.258 0.000 2.256 115 G HA2 0.013 3.980 3.960 0.012 0.000 0.272 115 G HA3 0.013 3.980 3.960 0.012 0.000 0.272 115 G C 0.178 174.967 174.900 -0.185 0.000 1.076 115 G CA 0.239 45.210 45.100 -0.216 0.000 0.882 115 G HN 1.726 nan 8.290 nan 0.000 0.497 116 A N -0.138 122.569 122.820 -0.188 0.000 2.290 116 A HA 0.736 5.064 4.320 0.012 0.000 0.310 116 A C 1.111 178.651 177.584 -0.073 0.000 1.202 116 A CA 0.415 52.364 52.037 -0.146 0.000 0.837 116 A CB 0.548 19.446 19.000 -0.170 0.000 1.139 116 A HN 0.894 nan 8.150 nan 0.000 0.509 117 E N 1.839 122.019 120.200 -0.034 0.000 2.435 117 E HA 0.360 4.717 4.350 0.012 0.000 0.195 117 E C 0.385 177.014 176.600 0.048 0.000 1.029 117 E CA 0.786 57.197 56.400 0.018 0.000 0.865 117 E CB 0.161 29.899 29.700 0.063 0.000 0.833 117 E HN 0.665 nan 8.360 nan 0.000 0.510 118 A N 0.753 123.574 122.820 0.001 0.000 2.488 118 A HA 0.520 4.847 4.320 0.012 0.000 0.298 118 A C -1.112 176.468 177.584 -0.006 0.000 1.044 118 A CA -0.729 51.325 52.037 0.029 0.000 0.693 118 A CB 2.214 21.227 19.000 0.022 0.000 1.272 118 A HN 0.050 nan 8.150 nan 0.000 0.402 119 V N 3.268 123.253 119.914 0.117 0.000 2.394 119 V HA 0.434 4.561 4.120 0.012 0.000 0.282 119 V C -0.259 175.843 176.094 0.012 0.000 1.031 119 V CA -0.161 62.169 62.300 0.049 0.000 0.881 119 V CB 1.209 33.053 31.823 0.034 0.000 0.982 119 V HN 0.699 nan 8.190 nan 0.000 0.451 120 I N 4.067 124.615 120.570 -0.037 0.000 2.378 120 I HA 0.508 4.685 4.170 0.012 0.000 0.291 120 I C 0.027 176.129 176.117 -0.025 0.000 0.992 120 I CA -0.083 61.205 61.300 -0.020 0.000 1.154 120 I CB 2.029 40.011 38.000 -0.031 0.000 1.315 120 I HN 0.609 nan 8.210 nan 0.000 0.448 121 T N 3.035 117.577 114.554 -0.019 0.000 2.893 121 T HA 0.471 4.828 4.350 0.012 0.000 0.293 121 T C 0.687 175.378 174.700 -0.014 0.000 1.027 121 T CA -0.451 61.639 62.100 -0.017 0.000 0.988 121 T CB 1.639 70.487 68.868 -0.033 0.000 1.043 121 T HN 0.751 nan 8.240 nan 0.000 0.461 122 G N 2.483 111.274 108.800 -0.015 0.000 3.088 122 G HA2 0.316 4.283 3.960 0.012 0.000 0.212 122 G HA3 0.316 4.283 3.960 0.012 0.000 0.212 122 G C 0.713 175.589 174.900 -0.040 0.000 1.173 122 G CA 0.330 45.412 45.100 -0.031 0.000 0.779 122 G HN 0.996 nan 8.290 nan 0.000 0.540 123 V N -0.861 119.035 119.914 -0.030 0.000 3.178 123 V HA 0.529 4.656 4.120 0.012 0.000 0.306 123 V C 0.511 176.554 176.094 -0.086 0.000 1.107 123 V CA -1.148 61.131 62.300 -0.036 0.000 1.195 123 V CB 0.167 31.987 31.823 -0.005 0.000 0.993 123 V HN 0.680 nan 8.190 nan 0.000 0.493 124 C N 1.566 120.814 119.300 -0.088 0.000 3.311 124 C HA 0.627 5.095 4.460 0.012 0.000 0.325 124 C C 0.168 175.090 174.990 -0.114 0.000 1.352 124 C CA -0.484 58.440 59.018 -0.157 0.000 1.308 124 C CB 1.227 28.893 27.740 -0.122 0.000 1.619 124 C HN 0.953 nan 8.230 nan 0.000 0.469 125 E N 0.020 120.112 120.200 -0.181 0.000 2.476 125 E HA 0.055 4.412 4.350 0.012 0.000 0.196 125 E C 1.244 177.861 176.600 0.028 0.000 1.029 125 E CA 0.793 57.157 56.400 -0.060 0.000 0.896 125 E CB 0.484 30.141 29.700 -0.071 0.000 1.012 125 E HN 0.897 nan 8.360 nan 0.000 0.475 126 T N -2.099 112.461 114.554 0.010 0.000 3.105 126 T HA 0.082 4.439 4.350 0.012 0.000 0.253 126 T C 0.384 175.072 174.700 -0.019 0.000 1.047 126 T CA -0.429 61.692 62.100 0.036 0.000 0.944 126 T CB 0.221 69.119 68.868 0.050 0.000 1.016 126 T HN -0.191 nan 8.240 nan 0.000 0.544 127 D N 0.766 121.159 120.400 -0.011 0.000 2.329 127 D HA 0.308 4.955 4.640 0.012 0.000 0.246 127 D C 0.759 177.086 176.300 0.044 0.000 1.111 127 D CA -0.871 53.100 54.000 -0.047 0.000 0.941 127 D CB 0.689 41.506 40.800 0.028 0.000 1.169 127 D HN -0.023 nan 8.370 nan 0.000 0.441 128 F N 0.418 120.411 119.950 0.071 0.000 2.115 128 F HA -0.179 4.355 4.527 0.013 0.000 0.300 128 F C 1.636 177.456 175.800 0.033 0.000 1.092 128 F CA 0.911 58.943 58.000 0.052 0.000 1.245 128 F CB -0.555 38.478 39.000 0.056 0.000 0.995 128 F HN -0.003 nan 8.300 nan 0.000 0.481 129 S N -0.861 114.992 115.700 0.255 0.000 2.442 129 S HA 0.602 5.079 4.470 0.012 0.000 0.297 129 S C 0.436 175.082 174.600 0.076 0.000 1.131 129 S CA -0.520 57.738 58.200 0.097 0.000 1.092 129 S CB 1.295 64.567 63.200 0.119 0.000 0.998 129 S HN 0.256 nan 8.310 nan 0.000 0.478 130 G N 2.881 111.657 108.800 -0.040 0.000 2.716 130 G HA2 0.487 4.454 3.960 0.012 0.000 0.333 130 G HA3 0.487 4.454 3.960 0.012 0.000 0.333 130 G C -1.055 173.800 174.900 -0.076 0.000 1.168 130 G CA -0.362 44.740 45.100 0.003 0.000 1.064 130 G HN 0.617 nan 8.290 nan 0.000 0.479 131 Y N 3.249 123.552 120.300 0.005 0.000 2.335 131 Y HA 0.220 4.777 4.550 0.011 0.000 0.331 131 Y C -0.830 175.033 175.900 -0.062 0.000 1.094 131 Y CA -1.687 56.401 58.100 -0.019 0.000 1.253 131 Y CB 2.037 40.487 38.460 -0.017 0.000 1.203 131 Y HN 0.427 nan 8.280 nan 0.000 0.508 132 P HA -0.108 nan 4.420 nan 0.000 0.227 132 P C 0.439 177.577 177.300 -0.271 0.000 1.161 132 P CA 1.107 64.163 63.100 -0.073 0.000 0.788 132 P CB 0.292 31.946 31.700 -0.077 0.000 0.822 133 D N -1.043 119.119 120.400 -0.396 0.000 2.338 133 D HA -0.040 4.608 4.640 0.012 0.000 0.239 133 D C 0.604 176.749 176.300 -0.259 0.000 1.095 133 D CA 0.019 53.491 54.000 -0.880 0.000 0.888 133 D CB -1.196 39.203 40.800 -0.669 0.000 0.899 133 D HN 0.121 nan 8.370 nan 0.000 0.525 134 C N 0.101 119.388 119.300 -0.021 0.000 3.385 134 C HA 0.322 4.789 4.460 0.012 0.000 0.288 134 C C 0.774 175.821 174.990 0.096 0.000 1.429 134 C CA -0.737 58.335 59.018 0.089 0.000 1.778 134 C CB -0.555 27.225 27.740 0.068 0.000 2.503 134 C HN 0.135 nan 8.230 nan 0.000 0.646 135 R N 1.491 122.079 120.500 0.146 0.000 2.441 135 R HA 0.146 4.493 4.340 0.012 0.000 0.284 135 R C 0.945 177.330 176.300 0.143 0.000 1.070 135 R CA -0.067 56.105 56.100 0.119 0.000 1.047 135 R CB 0.663 31.049 30.300 0.143 0.000 1.016 135 R HN 0.213 nan 8.270 nan 0.000 0.477 136 D N 1.808 122.229 120.400 0.036 0.000 2.116 136 D HA -0.258 4.389 4.640 0.012 0.000 0.193 136 D C 1.580 177.964 176.300 0.140 0.000 0.998 136 D CA 1.769 55.812 54.000 0.072 0.000 0.836 136 D CB 0.249 41.151 40.800 0.170 0.000 0.951 136 D HN 0.679 nan 8.370 nan 0.000 0.449 137 E N -1.285 119.018 120.200 0.173 0.000 2.058 137 E HA -0.228 4.129 4.350 0.012 0.000 0.194 137 E C 2.057 178.741 176.600 0.140 0.000 0.997 137 E CA 0.915 57.404 56.400 0.149 0.000 0.801 137 E CB -0.409 29.382 29.700 0.153 0.000 0.746 137 E HN 0.409 nan 8.360 nan 0.000 0.450 138 F N 1.174 121.164 119.950 0.066 0.000 2.091 138 F HA -0.235 4.299 4.527 0.012 0.000 0.299 138 F C 2.034 177.886 175.800 0.088 0.000 1.103 138 F CA 1.609 59.647 58.000 0.063 0.000 1.228 138 F CB -0.605 38.425 39.000 0.050 0.000 0.984 138 F HN -0.099 nan 8.300 nan 0.000 0.477 139 V N 0.928 120.722 119.914 -0.199 0.000 2.343 139 V HA -0.312 3.815 4.120 0.012 0.000 0.247 139 V C 2.418 178.455 176.094 -0.096 0.000 1.051 139 V CA 2.331 64.513 62.300 -0.197 0.000 1.036 139 V CB -0.785 31.081 31.823 0.072 0.000 0.654 139 V HN 0.310 nan 8.190 nan 0.000 0.451 140 K N 0.390 120.761 120.400 -0.049 0.000 2.032 140 K HA -0.158 4.169 4.320 0.012 0.000 0.209 140 K C 2.356 178.890 176.600 -0.111 0.000 1.048 140 K CA 1.561 57.816 56.287 -0.053 0.000 0.927 140 K CB -0.498 32.006 32.500 0.006 0.000 0.712 140 K HN 0.468 nan 8.250 nan 0.000 0.441 141 A N 1.547 124.296 122.820 -0.118 0.000 1.883 141 A HA -0.188 4.139 4.320 0.012 0.000 0.217 141 A C 2.156 179.640 177.584 -0.167 0.000 1.186 141 A CA 1.371 53.342 52.037 -0.110 0.000 0.624 141 A CB -0.661 18.308 19.000 -0.050 0.000 0.822 141 A HN 0.229 nan 8.150 nan 0.000 0.444 142 L N 0.524 121.562 121.223 -0.308 0.000 2.046 142 L HA -0.191 4.156 4.340 0.012 0.000 0.208 142 L C 2.074 178.848 176.870 -0.159 0.000 1.077 142 L CA 2.437 57.142 54.840 -0.225 0.000 0.747 142 L CB -0.875 40.965 42.059 -0.365 0.000 0.896 142 L HN 0.615 nan 8.230 nan 0.000 0.432 143 N N -1.414 117.115 118.700 -0.286 0.000 2.061 143 N HA -0.276 4.471 4.740 0.012 0.000 0.193 143 N C 1.851 177.120 175.510 -0.401 0.000 1.030 143 N CA 1.493 54.112 53.050 -0.719 0.000 0.856 143 N CB -0.042 38.022 38.487 -0.704 0.000 1.023 143 N HN 0.532 nan 8.380 nan 0.000 0.424 144 Q N -0.173 119.486 119.800 -0.236 0.000 2.135 144 Q HA -0.139 4.208 4.340 0.012 0.000 0.204 144 Q C 2.163 178.096 176.000 -0.111 0.000 0.981 144 Q CA 1.508 57.222 55.803 -0.148 0.000 0.856 144 Q CB -0.111 28.568 28.738 -0.098 0.000 0.902 144 Q HN 0.490 nan 8.270 nan 0.000 0.425 145 A N 0.692 123.454 122.820 -0.096 0.000 1.898 145 A HA -0.140 4.187 4.320 0.012 0.000 0.216 145 A C 2.010 179.566 177.584 -0.047 0.000 1.181 145 A CA 0.981 52.986 52.037 -0.053 0.000 0.620 145 A CB -0.486 18.495 19.000 -0.030 0.000 0.819 145 A HN 0.286 nan 8.150 nan 0.000 0.442 146 I N -0.520 120.012 120.570 -0.063 0.000 2.252 146 I HA -0.191 3.986 4.170 0.012 0.000 0.245 146 I C 2.345 178.437 176.117 -0.041 0.000 1.102 146 I CA 0.829 62.116 61.300 -0.022 0.000 1.385 146 I CB -0.150 37.882 38.000 0.053 0.000 1.064 146 I HN 0.148 nan 8.210 nan 0.000 0.414 147 V N 1.168 121.021 119.914 -0.102 0.000 2.282 147 V HA -0.325 3.802 4.120 0.012 0.000 0.249 147 V C 2.365 178.443 176.094 -0.028 0.000 1.057 147 V CA 1.905 64.163 62.300 -0.070 0.000 1.032 147 V CB -0.543 31.216 31.823 -0.107 0.000 0.645 147 V HN 0.382 nan 8.190 nan 0.000 0.447 148 L N 0.056 121.259 121.223 -0.034 0.000 2.046 148 L HA -0.082 4.265 4.340 0.012 0.000 0.208 148 L C 2.574 179.438 176.870 -0.011 0.000 1.077 148 L CA 1.795 56.624 54.840 -0.019 0.000 0.747 148 L CB -1.060 40.986 42.059 -0.022 0.000 0.896 148 L HN 0.485 nan 8.230 nan 0.000 0.432 149 G N 0.579 109.371 108.800 -0.013 0.000 2.464 149 G HA2 -0.120 3.847 3.960 0.012 0.000 0.217 149 G HA3 -0.120 3.847 3.960 0.012 0.000 0.217 149 G C 1.463 176.346 174.900 -0.028 0.000 1.138 149 G CA 0.586 45.676 45.100 -0.016 0.000 0.793 149 G HN 0.551 nan 8.290 nan 0.000 0.539 150 I N -3.026 117.535 120.570 -0.015 0.000 3.860 150 I HA 0.616 4.793 4.170 0.012 0.000 0.319 150 I C 1.428 177.577 176.117 0.054 0.000 1.279 150 I CA 0.317 61.592 61.300 -0.042 0.000 1.220 150 I CB 0.266 38.270 38.000 0.005 0.000 1.027 150 I HN 0.153 nan 8.210 nan 0.000 0.428 151 A N 1.463 124.319 122.820 0.060 0.000 2.739 151 A HA -0.240 4.087 4.320 0.012 0.000 0.296 151 A C 0.379 178.047 177.584 0.141 0.000 1.488 151 A CA 1.377 53.465 52.037 0.085 0.000 0.746 151 A CB -1.901 17.145 19.000 0.076 0.000 1.047 151 A HN 0.831 nan 8.150 nan 0.000 0.477 152 R N -0.514 120.056 120.500 0.117 0.000 2.604 152 R HA 0.364 4.712 4.340 0.012 0.000 0.261 152 R C -2.045 174.274 176.300 0.031 0.000 1.080 152 R CA -0.719 55.428 56.100 0.078 0.000 0.917 152 R CB 0.973 31.334 30.300 0.101 0.000 1.252 152 R HN 0.251 nan 8.270 nan 0.000 0.456 153 D N 4.601 124.999 120.400 -0.003 0.000 2.422 153 D HA 0.268 4.915 4.640 0.012 0.000 0.227 153 D C -0.127 176.160 176.300 -0.021 0.000 1.190 153 D CA 0.263 54.247 54.000 -0.027 0.000 0.905 153 D CB 0.462 41.246 40.800 -0.027 0.000 1.034 153 D HN 0.327 nan 8.370 nan 0.000 0.507 154 I N 2.044 122.597 120.570 -0.030 0.000 2.412 154 I HA 0.275 4.452 4.170 0.012 0.000 0.296 154 I C 0.802 176.884 176.117 -0.059 0.000 0.987 154 I CA -0.835 60.468 61.300 0.004 0.000 1.180 154 I CB 1.488 39.534 38.000 0.077 0.000 1.340 154 I HN -0.092 nan 8.210 nan 0.000 0.455 155 R N 4.906 125.422 120.500 0.027 0.000 2.457 155 R HA 0.495 4.842 4.340 0.012 0.000 0.284 155 R C -1.331 175.117 176.300 0.248 0.000 1.024 155 R CA -0.628 55.495 56.100 0.038 0.000 1.025 155 R CB 1.064 31.417 30.300 0.088 0.000 1.063 155 R HN 0.271 nan 8.270 nan 0.000 0.493 156 F N 1.538 121.499 119.950 0.018 0.000 2.404 156 F HA 0.316 4.850 4.527 0.011 0.000 0.354 156 F C 0.437 176.253 175.800 0.026 0.000 1.122 156 F CA -1.140 56.869 58.000 0.015 0.000 1.080 156 F CB 1.264 40.260 39.000 -0.007 0.000 1.131 156 F HN 0.357 nan 8.300 nan 0.000 0.471 157 E N 1.019 121.345 120.200 0.209 0.000 2.199 157 E HA 0.490 4.847 4.350 0.012 0.000 0.269 157 E C -0.557 176.091 176.600 0.081 0.000 0.899 157 E CA -0.669 55.814 56.400 0.137 0.000 0.772 157 E CB 2.098 31.881 29.700 0.139 0.000 1.155 157 E HN 0.497 nan 8.360 nan 0.000 0.408 158 T N -0.520 114.069 114.554 0.058 0.000 3.317 158 T HA 0.240 4.597 4.350 0.012 0.000 0.361 158 T C -1.971 172.726 174.700 -0.005 0.000 1.499 158 T CA -1.533 60.569 62.100 0.003 0.000 1.529 158 T CB 0.614 69.458 68.868 -0.040 0.000 0.997 158 T HN 0.178 nan 8.240 nan 0.000 0.624 159 P HA 0.037 nan 4.420 nan 0.000 0.219 159 P C 0.532 177.841 177.300 0.015 0.000 1.146 159 P CA 0.501 63.625 63.100 0.041 0.000 0.808 159 P CB 0.325 32.059 31.700 0.057 0.000 0.779 163 L N 2.230 123.526 121.223 0.122 0.000 2.322 163 L HA 0.451 4.799 4.340 0.012 0.000 0.279 163 L C 0.530 177.426 176.870 0.043 0.000 1.036 163 L CA -0.575 54.313 54.840 0.080 0.000 0.807 163 L CB 0.534 42.615 42.059 0.037 0.000 1.226 163 L HN 0.044 nan 8.230 nan 0.000 0.433 164 N N 0.770 119.497 118.700 0.045 0.000 2.448 164 N HA 0.207 4.954 4.740 0.012 0.000 0.274 164 N C 0.519 176.041 175.510 0.021 0.000 1.239 164 N CA -0.604 52.459 53.050 0.022 0.000 0.982 164 N CB 0.600 39.106 38.487 0.032 0.000 1.199 164 N HN 0.341 nan 8.380 nan 0.000 0.576 165 K N -0.535 119.880 120.400 0.025 0.000 2.147 165 K HA 0.079 4.406 4.320 0.012 0.000 0.205 165 K C 1.736 178.442 176.600 0.177 0.000 1.049 165 K CA 1.409 57.726 56.287 0.050 0.000 0.936 165 K CB -0.701 31.848 32.500 0.082 0.000 0.722 165 K HN 0.646 nan 8.250 nan 0.000 0.446 166 A N 0.805 123.745 122.820 0.200 0.000 1.902 166 A HA -0.193 4.134 4.320 0.012 0.000 0.217 166 A C 1.856 179.526 177.584 0.144 0.000 1.181 166 A CA 1.776 53.969 52.037 0.260 0.000 0.623 166 A CB -0.466 18.662 19.000 0.214 0.000 0.818 166 A HN 0.425 nan 8.150 nan 0.000 0.443 167 E N -0.870 119.377 120.200 0.079 0.000 2.150 167 E HA -0.108 4.249 4.350 0.012 0.000 0.193 167 E C 1.931 178.508 176.600 -0.038 0.000 0.985 167 E CA 1.422 57.830 56.400 0.014 0.000 0.814 167 E CB -0.270 29.452 29.700 0.037 0.000 0.752 167 E HN 0.578 nan 8.360 nan 0.000 0.466 168 T N -0.004 114.527 114.554 -0.037 0.000 2.821 168 T HA -0.139 4.218 4.350 0.012 0.000 0.267 168 T C 1.222 175.839 174.700 -0.139 0.000 1.046 168 T CA 0.916 62.953 62.100 -0.104 0.000 1.139 168 T CB -0.282 68.484 68.868 -0.170 0.000 0.871 168 T HN 0.343 nan 8.240 nan 0.000 0.454 169 W N 1.423 122.625 121.300 -0.162 0.000 2.363 169 W HA 0.029 4.695 4.660 0.010 0.000 0.296 169 W C 2.784 178.999 176.519 -0.506 0.000 1.212 169 W CA 0.567 57.767 57.345 -0.242 0.000 1.260 169 W CB -0.349 28.993 29.460 -0.196 0.000 1.131 169 W HN 0.202 nan 8.180 nan 0.000 0.530 170 A N -0.146 122.365 122.820 -0.516 0.000 1.902 170 A HA -0.205 4.122 4.320 0.012 0.000 0.217 170 A C 1.877 179.375 177.584 -0.143 0.000 1.181 170 A CA 1.615 53.270 52.037 -0.638 0.000 0.623 170 A CB -1.025 17.745 19.000 -0.382 0.000 0.818 170 A HN 0.266 nan 8.150 nan 0.000 0.443 171 L N -0.177 121.010 121.223 -0.060 0.000 2.012 171 L HA -0.107 4.240 4.340 0.012 0.000 0.210 171 L C 2.741 179.731 176.870 0.199 0.000 1.073 171 L CA 2.194 57.068 54.840 0.056 0.000 0.748 171 L CB -0.822 41.276 42.059 0.065 0.000 0.891 171 L HN 0.369 nan 8.230 nan 0.000 0.431 172 A N -0.817 122.091 122.820 0.148 0.000 1.873 172 A HA -0.318 4.009 4.320 0.012 0.000 0.218 172 A C 2.147 179.869 177.584 0.230 0.000 1.193 172 A CA 2.118 54.279 52.037 0.206 0.000 0.629 172 A CB -1.142 17.941 19.000 0.139 0.000 0.826 172 A HN 0.551 nan 8.150 nan 0.000 0.447 173 D N -2.031 118.478 120.400 0.181 0.000 2.149 173 D HA -0.200 4.447 4.640 0.012 0.000 0.198 173 D C 1.690 178.076 176.300 0.144 0.000 0.990 173 D CA 1.525 55.639 54.000 0.190 0.000 0.839 173 D CB -0.342 40.599 40.800 0.235 0.000 0.948 173 D HN 0.542 nan 8.370 nan 0.000 0.460 174 Y N -0.230 120.050 120.300 -0.034 0.000 2.151 174 Y HA -0.271 4.280 4.550 0.003 0.000 0.284 174 Y C 1.203 176.945 175.900 -0.263 0.000 1.166 174 Y CA 1.650 59.637 58.100 -0.188 0.000 1.163 174 Y CB -0.444 37.806 38.460 -0.350 0.000 0.974 174 Y HN 0.055 nan 8.280 nan 0.000 0.511 175 Y N 1.309 121.673 120.300 0.107 0.000 2.462 175 Y HA 0.086 4.645 4.550 0.015 0.000 0.293 175 Y C 0.521 176.428 175.900 0.011 0.000 1.195 175 Y CA 0.296 58.409 58.100 0.022 0.000 1.276 175 Y CB -0.794 37.723 38.460 0.094 0.000 1.082 175 Y HN 0.247 nan 8.280 nan 0.000 0.514 176 Q N -0.187 119.679 119.800 0.109 0.000 2.487 176 Q HA -0.305 4.042 4.340 0.012 0.000 0.279 176 Q C 0.038 176.115 176.000 0.129 0.000 1.228 176 Q CA 0.765 56.624 55.803 0.092 0.000 0.873 176 Q CB -1.988 26.777 28.738 0.045 0.000 1.260 176 Q HN 0.644 nan 8.270 nan 0.000 0.471 177 Q N -0.210 119.694 119.800 0.173 0.000 2.063 177 Q HA 0.265 4.612 4.340 0.012 0.000 0.245 177 Q C 1.137 177.265 176.000 0.213 0.000 0.828 177 Q CA -0.142 55.765 55.803 0.173 0.000 1.089 177 Q CB 0.593 29.423 28.738 0.154 0.000 1.232 177 Q HN 0.456 nan 8.270 nan 0.000 0.445 178 L N 0.420 121.789 121.223 0.243 0.000 2.012 178 L HA -0.237 4.110 4.340 0.012 0.000 0.210 178 L C 1.366 178.454 176.870 0.364 0.000 1.073 178 L CA 1.876 56.916 54.840 0.333 0.000 0.748 178 L CB 0.160 42.420 42.059 0.336 0.000 0.891 178 L HN 0.217 nan 8.230 nan 0.000 0.431 179 D N -0.897 119.685 120.400 0.303 0.000 2.144 179 D HA -0.167 4.480 4.640 0.012 0.000 0.199 179 D C 2.125 178.667 176.300 0.402 0.000 0.984 179 D CA 1.702 55.920 54.000 0.363 0.000 0.834 179 D CB -0.194 40.754 40.800 0.247 0.000 0.955 179 D HN 0.397 nan 8.370 nan 0.000 0.465 180 T N 0.202 114.945 114.554 0.316 0.000 2.684 180 T HA -0.116 4.241 4.350 0.012 0.000 0.267 180 T C 2.234 177.138 174.700 0.341 0.000 1.036 180 T CA 0.930 63.244 62.100 0.356 0.000 1.148 180 T CB -0.406 68.587 68.868 0.209 0.000 0.863 180 T HN -0.017 nan 8.240 nan 0.000 0.436 181 V N 1.232 121.298 119.914 0.254 0.000 2.295 181 V HA -0.166 3.961 4.120 0.012 0.000 0.246 181 V C 2.656 178.884 176.094 0.223 0.000 1.049 181 V CA 1.707 64.104 62.300 0.161 0.000 1.024 181 V CB -0.575 31.272 31.823 0.040 0.000 0.648 181 V HN 0.346 nan 8.190 nan 0.000 0.447 182 R N -1.471 119.261 120.500 0.387 0.000 2.081 182 R HA -0.177 4.171 4.340 0.012 0.000 0.235 182 R C 2.242 178.582 176.300 0.067 0.000 1.131 182 R CA 2.007 58.316 56.100 0.348 0.000 0.960 182 R CB -0.183 30.284 30.300 0.278 0.000 0.856 182 R HN 0.577 nan 8.270 nan 0.000 0.436 183 Y N -2.034 118.242 120.300 -0.040 0.000 2.436 183 Y HA 0.033 4.590 4.550 0.011 0.000 0.288 183 Y C 1.247 176.914 175.900 -0.388 0.000 1.112 183 Y CA 1.013 58.934 58.100 -0.299 0.000 1.220 183 Y CB 0.416 38.516 38.460 -0.601 0.000 1.073 183 Y HN 0.193 nan 8.280 nan 0.000 0.552 184 H N -1.698 117.499 119.070 0.212 0.000 2.893 184 H HA 0.199 4.762 4.556 0.011 0.000 0.270 184 H C 0.496 175.870 175.328 0.076 0.000 1.095 184 H CA 0.252 56.378 56.048 0.131 0.000 1.186 184 H CB 0.442 30.276 29.762 0.120 0.000 1.562 184 H HN 0.048 nan 8.280 nan 0.000 0.536 185 T N -1.090 113.534 114.554 0.118 0.000 2.936 185 T HA 0.456 4.813 4.350 0.012 0.000 0.282 185 T C -0.444 174.254 174.700 -0.004 0.000 1.003 185 T CA -1.019 61.105 62.100 0.038 0.000 1.005 185 T CB 2.011 70.872 68.868 -0.012 0.000 1.097 185 T HN 0.023 nan 8.240 nan 0.000 0.532 186 L N 1.099 122.293 121.223 -0.047 0.000 2.377 186 L HA 0.569 4.916 4.340 0.012 0.000 0.270 186 L C 0.496 177.319 176.870 -0.078 0.000 0.991 186 L CA 0.099 54.908 54.840 -0.051 0.000 0.851 186 L CB 1.398 43.429 42.059 -0.047 0.000 1.218 186 L HN 0.939 nan 8.230 nan 0.000 0.420 187 T N 2.028 116.533 114.554 -0.081 0.000 3.018 187 T HA 0.064 4.421 4.350 0.012 0.000 0.246 187 T C 0.668 175.279 174.700 -0.149 0.000 1.026 187 T CA 0.366 62.397 62.100 -0.115 0.000 1.081 187 T CB 0.004 68.798 68.868 -0.123 0.000 0.970 187 T HN 0.642 nan 8.240 nan 0.000 0.475 188 C N 2.308 121.538 119.300 -0.117 0.000 2.634 188 C HA 0.060 4.527 4.460 0.012 0.000 0.417 188 C C 1.600 176.580 174.990 -0.017 0.000 1.334 188 C CA -0.304 58.638 59.018 -0.127 0.000 1.829 188 C CB -0.949 26.751 27.740 -0.067 0.000 2.665 188 C HN 0.513 nan 8.230 nan 0.000 0.614 189 Y N 2.714 123.012 120.300 -0.004 0.000 2.457 189 Y HA 0.042 4.599 4.550 0.012 0.000 0.292 189 Y C 2.235 178.136 175.900 0.003 0.000 1.125 189 Y CA 1.202 59.304 58.100 0.003 0.000 1.254 189 Y CB -0.424 38.046 38.460 0.017 0.000 1.012 189 Y HN 0.674 nan 8.280 nan 0.000 0.555 190 N N -0.468 118.319 118.700 0.146 0.000 2.314 190 N HA 0.099 4.846 4.740 0.012 0.000 0.200 190 N C 1.347 176.892 175.510 0.058 0.000 1.135 190 N CA 0.900 54.002 53.050 0.085 0.000 0.835 190 N CB 0.363 38.887 38.487 0.061 0.000 0.989 190 N HN 0.406 nan 8.380 nan 0.000 0.478 191 G N 0.927 109.763 108.800 0.060 0.000 2.136 191 G HA2 -0.266 3.701 3.960 0.012 0.000 0.242 191 G HA3 -0.266 3.701 3.960 0.012 0.000 0.242 191 G C -0.059 174.861 174.900 0.034 0.000 0.989 191 G CA -0.253 44.881 45.100 0.056 0.000 0.682 191 G HN 0.310 nan 8.290 nan 0.000 0.522 192 I N 0.959 121.537 120.570 0.014 0.000 2.321 192 I HA 0.346 4.523 4.170 0.012 0.000 0.291 192 I C 0.814 176.923 176.117 -0.013 0.000 0.998 192 I CA -0.656 60.644 61.300 -0.000 0.000 1.227 192 I CB 1.288 39.282 38.000 -0.009 0.000 1.368 192 I HN -0.033 nan 8.210 nan 0.000 0.466 193 K N 3.788 124.184 120.400 -0.008 0.000 2.219 193 K HA 0.482 4.809 4.320 0.012 0.000 0.258 193 K C 0.943 177.522 176.600 -0.035 0.000 1.008 193 K CA 0.764 57.045 56.287 -0.011 0.000 0.928 193 K CB 0.599 33.104 32.500 0.009 0.000 0.983 193 K HN 0.855 nan 8.250 nan 0.000 0.484 194 G N 1.954 110.734 108.800 -0.033 0.000 2.536 194 G HA2 -0.334 3.633 3.960 0.012 0.000 0.280 194 G HA3 -0.334 3.633 3.960 0.012 0.000 0.280 194 G C 0.306 175.181 174.900 -0.041 0.000 1.152 194 G CA 0.462 45.528 45.100 -0.058 0.000 0.970 194 G HN 0.715 nan 8.290 nan 0.000 0.549 195 D N 2.566 122.916 120.400 -0.083 0.000 2.348 195 D HA 0.390 5.037 4.640 0.012 0.000 0.216 195 D C 1.726 177.984 176.300 -0.070 0.000 0.970 195 D CA 2.598 56.557 54.000 -0.068 0.000 0.889 195 D CB -0.381 40.355 40.800 -0.108 0.000 0.912 195 D HN 1.710 nan 8.370 nan 0.000 0.524 196 G N 0.162 108.922 108.800 -0.066 0.000 2.645 196 G HA2 -0.338 3.630 3.960 0.012 0.000 0.239 196 G HA3 -0.338 3.630 3.960 0.012 0.000 0.239 196 G C 1.423 176.286 174.900 -0.063 0.000 1.331 196 G CA 0.075 45.138 45.100 -0.062 0.000 0.890 196 G HN 0.506 nan 8.290 nan 0.000 0.572 197 C N -0.518 118.745 119.300 -0.061 0.000 2.437 197 C HA 0.467 4.935 4.460 0.012 0.000 0.283 197 C C 2.804 177.746 174.990 -0.080 0.000 1.424 197 C CA 1.264 60.251 59.018 -0.053 0.000 1.782 197 C CB -1.284 26.439 27.740 -0.030 0.000 1.833 197 C HN 2.904 nan 8.230 nan 0.000 0.532 198 G N 0.129 108.849 108.800 -0.133 0.000 2.189 198 G HA2 -0.322 3.645 3.960 0.012 0.000 0.267 198 G HA3 -0.322 3.645 3.960 0.012 0.000 0.267 198 G C 0.710 175.430 174.900 -0.300 0.000 0.975 198 G CA 0.905 45.891 45.100 -0.190 0.000 0.644 198 G HN 0.701 nan 8.290 nan 0.000 0.537 199 Q N -0.488 119.190 119.800 -0.204 0.000 2.159 199 Q HA 0.342 4.689 4.340 0.012 0.000 0.217 199 Q C 1.084 177.075 176.000 -0.015 0.000 0.818 199 Q CA 0.376 56.130 55.803 -0.082 0.000 1.008 199 Q CB 0.828 29.577 28.738 0.019 0.000 1.148 199 Q HN 0.894 nan 8.270 nan 0.000 0.491 200 C N -3.750 115.477 119.300 -0.121 0.000 2.630 200 C HA 0.860 5.327 4.460 0.012 0.000 0.346 200 C C 1.962 176.994 174.990 0.069 0.000 1.245 200 C CA -0.397 58.654 59.018 0.055 0.000 1.804 200 C CB 0.910 28.704 27.740 0.090 0.000 2.279 200 C HN 0.341 nan 8.230 nan 0.000 0.498 201 A N 1.140 124.091 122.820 0.218 0.000 1.892 201 A HA 0.066 4.393 4.320 0.012 0.000 0.218 201 A C 2.327 179.942 177.584 0.051 0.000 1.188 201 A CA 2.971 55.158 52.037 0.250 0.000 0.631 201 A CB -1.397 17.814 19.000 0.351 0.000 0.822 201 A HN 1.779 nan 8.150 nan 0.000 0.447 202 A N -1.380 121.246 122.820 -0.323 0.000 1.930 202 A HA -0.128 4.199 4.320 0.012 0.000 0.217 202 A C 2.299 179.745 177.584 -0.231 0.000 1.175 202 A CA 1.589 53.381 52.037 -0.409 0.000 0.627 202 A CB -1.226 17.193 19.000 -0.968 0.000 0.815 202 A HN 0.610 nan 8.150 nan 0.000 0.443 203 C N -1.311 117.835 119.300 -0.256 0.000 2.429 203 C HA -0.093 4.374 4.460 0.012 0.000 0.277 203 C C 2.558 177.463 174.990 -0.142 0.000 1.262 203 C CA 1.229 60.125 59.018 -0.203 0.000 1.733 203 C CB -1.640 25.932 27.740 -0.280 0.000 2.010 203 C HN 0.764 nan 8.230 nan 0.000 0.483 204 H N -0.203 118.868 119.070 0.001 0.000 2.293 204 H HA -0.113 4.450 4.556 0.012 0.000 0.300 204 H C 2.119 177.484 175.328 0.061 0.000 1.082 204 H CA 1.660 57.733 56.048 0.042 0.000 1.308 204 H CB -0.246 29.555 29.762 0.065 0.000 1.375 204 H HN 0.267 nan 8.280 nan 0.000 0.495 205 L N 0.345 121.674 121.223 0.177 0.000 1.990 205 L HA -0.237 4.110 4.340 0.012 0.000 0.213 205 L C 2.664 179.607 176.870 0.121 0.000 1.072 205 L CA 1.694 56.606 54.840 0.119 0.000 0.755 205 L CB -0.289 41.808 42.059 0.063 0.000 0.889 205 L HN 0.180 nan 8.230 nan 0.000 0.432 206 R N -0.695 119.872 120.500 0.112 0.000 2.096 206 R HA -0.183 4.164 4.340 0.012 0.000 0.235 206 R C 2.088 178.586 176.300 0.329 0.000 1.127 206 R CA 1.457 57.691 56.100 0.223 0.000 0.968 206 R CB -0.249 30.135 30.300 0.141 0.000 0.861 206 R HN 0.415 nan 8.270 nan 0.000 0.440 207 A N 0.651 123.570 122.820 0.164 0.000 1.970 207 A HA -0.064 4.263 4.320 0.012 0.000 0.216 207 A C 1.665 179.291 177.584 0.070 0.000 1.170 207 A CA 1.014 53.100 52.037 0.082 0.000 0.645 207 A CB -0.348 18.672 19.000 0.033 0.000 0.816 207 A HN 0.361 nan 8.150 nan 0.000 0.447 208 N N 0.720 119.489 118.700 0.115 0.000 2.084 208 N HA -0.119 4.628 4.740 0.012 0.000 0.190 208 N C 1.870 177.441 175.510 0.102 0.000 1.030 208 N CA 1.605 54.715 53.050 0.100 0.000 0.849 208 N CB -0.902 37.654 38.487 0.116 0.000 1.012 208 N HN 0.438 nan 8.380 nan 0.000 0.423 209 G N 1.435 110.338 108.800 0.172 0.000 2.459 209 G HA2 -0.229 3.738 3.960 0.012 0.000 0.217 209 G HA3 -0.229 3.738 3.960 0.012 0.000 0.217 209 G C 1.570 176.565 174.900 0.158 0.000 1.183 209 G CA 0.849 46.105 45.100 0.260 0.000 0.776 209 G HN 0.291 nan 8.290 nan 0.000 0.552 210 L N 1.375 122.529 121.223 -0.114 0.000 2.046 210 L HA 0.119 4.466 4.340 0.012 0.000 0.208 210 L C 3.026 179.737 176.870 -0.264 0.000 1.077 210 L CA 2.285 56.723 54.840 -0.671 0.000 0.747 210 L CB -0.691 40.801 42.059 -0.946 0.000 0.896 210 L HN 0.245 nan 8.230 nan 0.000 0.432 211 A N -1.290 121.452 122.820 -0.130 0.000 1.930 211 A HA -0.210 4.117 4.320 0.012 0.000 0.217 211 A C 2.163 179.727 177.584 -0.033 0.000 1.175 211 A CA 1.543 53.532 52.037 -0.079 0.000 0.627 211 A CB -0.489 18.485 19.000 -0.043 0.000 0.815 211 A HN 0.650 nan 8.150 nan 0.000 0.443 212 Q N -1.887 117.927 119.800 0.023 0.000 2.084 212 Q HA -0.203 4.145 4.340 0.012 0.000 0.202 212 Q C 2.001 178.040 176.000 0.065 0.000 0.978 212 Q CA 1.765 57.599 55.803 0.051 0.000 0.844 212 Q CB -0.386 28.407 28.738 0.091 0.000 0.898 212 Q HN 0.805 nan 8.270 nan 0.000 0.426 213 Y N 1.541 121.826 120.300 -0.025 0.000 2.274 213 Y HA -0.226 4.330 4.550 0.009 0.000 0.290 213 Y C 1.870 177.746 175.900 -0.040 0.000 1.145 213 Y CA 1.641 59.734 58.100 -0.013 0.000 1.203 213 Y CB 0.039 38.506 38.460 0.011 0.000 0.984 213 Y HN 0.096 nan 8.280 nan 0.000 0.533 214 Q N -0.350 119.297 119.800 -0.255 0.000 2.137 214 Q HA -0.070 4.277 4.340 0.012 0.000 0.198 214 Q C 2.571 178.442 176.000 -0.215 0.000 0.960 214 Q CA 1.674 57.298 55.803 -0.299 0.000 0.847 214 Q CB -0.147 28.474 28.738 -0.196 0.000 0.915 214 Q HN 0.488 nan 8.270 nan 0.000 0.448 215 K N 1.291 121.610 120.400 -0.135 0.000 2.002 215 K HA -0.125 4.202 4.320 0.012 0.000 0.209 215 K C 0.433 176.979 176.600 -0.091 0.000 1.048 215 K CA 1.979 58.213 56.287 -0.088 0.000 0.930 215 K CB -0.432 32.040 32.500 -0.047 0.000 0.714 215 K HN 0.260 nan 8.250 nan 0.000 0.438 216 D N -1.355 118.992 120.400 -0.088 0.000 2.749 216 D HA 0.532 5.179 4.640 0.012 0.000 0.338 216 D C 0.822 177.082 176.300 -0.067 0.000 1.236 216 D CA 0.263 54.230 54.000 -0.054 0.000 0.845 216 D CB 1.160 41.958 40.800 -0.003 0.000 1.080 216 D HN 0.366 nan 8.370 nan 0.000 0.497 217 A N 0.876 123.592 122.820 -0.173 0.000 1.855 217 A HA 0.006 4.333 4.320 0.012 0.000 0.215 217 A C 2.279 179.864 177.584 0.003 0.000 1.191 217 A CA 1.605 53.478 52.037 -0.274 0.000 0.613 217 A CB -0.513 18.221 19.000 -0.444 0.000 0.829 217 A HN 0.433 nan 8.150 nan 0.000 0.442 218 A N -1.082 121.737 122.820 -0.001 0.000 1.933 218 A HA -0.096 4.231 4.320 0.012 0.000 0.218 218 A C 2.297 179.918 177.584 0.062 0.000 1.175 218 A CA 2.355 54.417 52.037 0.043 0.000 0.628 218 A CB -1.255 17.756 19.000 0.018 0.000 0.814 218 A HN 0.435 nan 8.150 nan 0.000 0.444 219 T N -0.539 114.045 114.554 0.050 0.000 2.777 219 T HA 0.022 4.379 4.350 0.012 0.000 0.266 219 T C 1.120 175.870 174.700 0.084 0.000 1.040 219 T CA 1.030 63.163 62.100 0.055 0.000 1.141 219 T CB -0.339 68.554 68.868 0.041 0.000 0.868 219 T HN 0.145 nan 8.240 nan 0.000 0.444 223 S N 0.022 115.750 115.700 0.047 0.000 2.365 223 S HA -0.190 4.287 4.470 0.012 0.000 0.225 223 S C 1.996 176.614 174.600 0.030 0.000 1.039 223 S CA 2.139 60.363 58.200 0.040 0.000 1.033 223 S CB -0.536 62.698 63.200 0.055 0.000 0.887 223 S HN 1.061 nan 8.310 nan 0.000 0.447 224 L N 1.624 122.863 121.223 0.028 0.000 1.970 224 L HA -0.074 4.273 4.340 0.012 0.000 0.212 224 L C 2.257 179.105 176.870 -0.036 0.000 1.071 224 L CA 2.122 56.960 54.840 -0.002 0.000 0.751 224 L CB -0.851 41.193 42.059 -0.025 0.000 0.889 224 L HN 0.207 nan 8.230 nan 0.000 0.432 225 K N -0.801 119.566 120.400 -0.055 0.000 2.044 225 K HA -0.266 4.061 4.320 0.012 0.000 0.210 225 K C 2.237 178.813 176.600 -0.040 0.000 1.049 225 K CA 1.887 58.126 56.287 -0.081 0.000 0.927 225 K CB -0.437 32.030 32.500 -0.055 0.000 0.713 225 K HN 0.478 nan 8.250 nan 0.000 0.443 226 Q N 1.322 121.113 119.800 -0.015 0.000 2.135 226 Q HA -0.205 4.142 4.340 0.012 0.000 0.204 226 Q C 1.607 177.603 176.000 -0.006 0.000 0.981 226 Q CA 1.726 57.524 55.803 -0.008 0.000 0.856 226 Q CB 0.125 28.863 28.738 -0.001 0.000 0.902 226 Q HN 0.312 nan 8.270 nan 0.000 0.425 227 K N -0.874 119.529 120.400 0.006 0.000 2.186 227 K HA -0.002 4.326 4.320 0.012 0.000 0.202 227 K C 1.730 178.359 176.600 0.048 0.000 1.052 227 K CA 0.783 57.087 56.287 0.028 0.000 0.965 227 K CB 0.388 32.931 32.500 0.071 0.000 0.746 227 K HN 0.030 nan 8.250 nan 0.000 0.457 228 V N -0.382 119.546 119.914 0.024 0.000 3.605 228 V HA 0.220 4.347 4.120 0.012 0.000 0.284 228 V C 0.520 176.617 176.094 0.006 0.000 1.386 228 V CA 0.953 63.272 62.300 0.032 0.000 1.053 228 V CB 0.406 32.238 31.823 0.014 0.000 0.857 228 V HN 0.581 nan 8.190 nan 0.000 0.436 229 G N 0.276 109.067 108.800 -0.015 0.000 2.715 229 G HA2 -0.134 3.833 3.960 0.012 0.000 0.221 229 G HA3 -0.134 3.833 3.960 0.012 0.000 0.221 229 G C -0.127 174.739 174.900 -0.056 0.000 1.204 229 G CA -0.408 44.681 45.100 -0.019 0.000 1.063 229 G HN 0.882 nan 8.290 nan 0.000 0.586 230 L N 0.000 121.186 121.223 -0.062 0.000 2.949 230 L HA 0.000 4.347 4.340 0.012 0.000 0.249 230 L CA 0.000 54.778 54.840 -0.104 0.000 0.813 230 L CB 0.000 41.823 42.059 -0.393 0.000 0.961 230 L HN 0.000 nan 8.230 nan 0.000 0.502