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 1yf1_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFVHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVC 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 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.218 58.200 0.031 0.000 1.107 1 S CB 0.000 63.221 63.200 0.036 0.000 0.593 2 L N 2.386 123.651 121.223 0.069 0.000 2.558 2 L HA 0.359 4.699 4.340 -0.000 0.000 0.225 2 L C 1.041 177.964 176.870 0.089 0.000 1.128 2 L CA 0.058 54.933 54.840 0.058 0.000 0.868 2 L CB -0.129 41.979 42.059 0.081 0.000 1.006 2 L HN 0.661 nan 8.230 nan 0.000 0.454 3 I N 1.324 121.957 120.570 0.105 0.000 2.845 3 I HA -0.190 3.980 4.170 -0.000 0.000 0.296 3 I C 1.275 177.432 176.117 0.067 0.000 1.216 3 I CA 0.699 62.061 61.300 0.103 0.000 1.438 3 I CB -0.117 37.930 38.000 0.080 0.000 1.342 3 I HN 0.312 nan 8.210 nan 0.000 0.577 4 N N 3.024 121.766 118.700 0.070 0.000 2.776 4 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 4 N C -0.517 175.004 175.510 0.018 0.000 1.112 4 N CA 1.069 54.145 53.050 0.043 0.000 0.733 4 N CB -0.804 37.706 38.487 0.037 0.000 1.097 4 N HN 0.904 nan 8.380 nan 0.000 0.558 5 T N -2.493 112.066 114.554 0.008 0.000 2.924 5 T HA 0.499 4.849 4.350 -0.000 0.000 0.291 5 T C -0.036 174.634 174.700 -0.050 0.000 1.045 5 T CA -0.894 61.187 62.100 -0.031 0.000 1.015 5 T CB 2.894 71.728 68.868 -0.056 0.000 1.103 5 T HN 0.252 nan 8.240 nan 0.000 0.496 6 K N 1.966 122.324 120.400 -0.070 0.000 2.218 6 K HA 0.439 4.758 4.320 -0.000 0.000 0.276 6 K C 0.647 177.160 176.600 -0.145 0.000 1.022 6 K CA -0.996 55.244 56.287 -0.078 0.000 0.946 6 K CB 0.356 32.818 32.500 -0.063 0.000 1.000 6 K HN 0.726 nan 8.250 nan 0.000 0.468 7 I N 0.071 120.553 120.570 -0.147 0.000 3.060 7 I HA 0.108 4.278 4.170 -0.000 0.000 0.285 7 I C -0.377 175.606 176.117 -0.224 0.000 1.190 7 I CA -0.277 60.845 61.300 -0.296 0.000 1.363 7 I CB 0.527 38.412 38.000 -0.191 0.000 1.396 7 I HN 0.464 nan 8.210 nan 0.000 0.607 8 K N 3.357 123.572 120.400 -0.309 0.000 2.095 8 K HA 0.503 4.823 4.320 -0.000 0.000 0.252 8 K C -2.401 174.199 176.600 -0.001 0.000 0.977 8 K CA -1.561 54.628 56.287 -0.163 0.000 0.900 8 K CB 0.700 33.072 32.500 -0.214 0.000 1.060 8 K HN 0.427 nan 8.250 nan 0.000 0.449 9 P HA 0.047 nan 4.420 nan 0.000 0.268 9 P C -1.148 176.246 177.300 0.156 0.000 1.205 9 P CA 0.067 63.191 63.100 0.039 0.000 0.771 9 P CB 0.281 31.967 31.700 -0.024 0.000 0.858 10 F N -0.837 119.092 119.950 -0.035 0.000 2.711 10 F HA 0.756 5.283 4.527 -0.000 0.000 0.313 10 F C -1.219 174.578 175.800 -0.004 0.000 1.141 10 F CA -1.200 56.792 58.000 -0.014 0.000 0.941 10 F CB 2.046 41.052 39.000 0.009 0.000 1.349 10 F HN 0.095 nan 8.300 nan 0.000 0.464 11 K N 2.366 122.847 120.400 0.135 0.000 2.690 11 K HA 0.450 4.770 4.320 -0.000 0.000 0.264 11 K C -2.244 174.429 176.600 0.121 0.000 1.040 11 K CA -0.426 55.865 56.287 0.006 0.000 0.946 11 K CB 1.109 33.585 32.500 -0.039 0.000 1.268 11 K HN 0.928 nan 8.250 nan 0.000 0.473 12 N N 1.231 120.028 118.700 0.160 0.000 2.469 12 N HA 0.351 5.091 4.740 -0.000 0.000 0.286 12 N C -1.435 174.082 175.510 0.011 0.000 1.275 12 N CA -0.767 52.353 53.050 0.116 0.000 0.790 12 N CB 1.558 40.164 38.487 0.199 0.000 1.446 12 N HN 0.367 nan 8.380 nan 0.000 0.501 13 Q N 0.416 120.153 119.800 -0.104 0.000 2.222 13 Q HA 0.807 5.147 4.340 -0.000 0.000 0.252 13 Q C -0.908 174.994 176.000 -0.164 0.000 0.926 13 Q CA -0.630 54.992 55.803 -0.301 0.000 0.899 13 Q CB 1.931 30.145 28.738 -0.874 0.000 1.250 13 Q HN 0.704 nan 8.270 nan 0.000 0.441 14 A N 1.382 124.155 122.820 -0.079 0.000 2.569 14 A HA 0.721 5.041 4.320 -0.000 0.000 0.290 14 A C -1.845 175.892 177.584 0.255 0.000 1.136 14 A CA -0.635 51.480 52.037 0.131 0.000 0.710 14 A CB 1.344 20.436 19.000 0.154 0.000 1.303 14 A HN 0.560 nan 8.150 nan 0.000 0.413 15 F N 1.027 121.096 119.950 0.198 0.000 2.375 15 F HA 0.634 5.161 4.527 -0.000 0.000 0.361 15 F C -0.062 175.764 175.800 0.043 0.000 1.117 15 F CA -0.363 57.784 58.000 0.244 0.000 1.037 15 F CB 1.149 40.330 39.000 0.300 0.000 1.192 15 F HN 0.460 nan 8.300 nan 0.000 0.452 16 K N 5.889 125.901 120.400 -0.646 0.000 2.521 16 K HA 0.256 4.576 4.320 -0.000 0.000 0.248 16 K C -0.516 175.625 176.600 -0.765 0.000 0.978 16 K CA -0.489 55.435 56.287 -0.605 0.000 0.947 16 K CB 0.331 32.681 32.500 -0.251 0.000 1.165 16 K HN 0.753 nan 8.250 nan 0.000 0.445 17 N N 3.228 121.377 118.700 -0.918 0.000 2.607 17 N HA -0.228 4.512 4.740 -0.000 0.000 0.285 17 N C 0.530 175.765 175.510 -0.457 0.000 1.151 17 N CA 1.657 54.366 53.050 -0.568 0.000 0.749 17 N CB -0.640 37.681 38.487 -0.276 0.000 0.923 17 N HN 1.141 nan 8.380 nan 0.000 0.552 18 G N -0.216 108.326 108.800 -0.430 0.000 2.579 18 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.222 18 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.222 18 G C -0.038 174.806 174.900 -0.093 0.000 1.201 18 G CA 0.980 46.035 45.100 -0.076 0.000 0.710 18 G HN 0.844 nan 8.290 nan 0.000 0.516 19 E N 0.528 120.559 120.200 -0.283 0.000 2.412 19 E HA 0.726 5.076 4.350 -0.000 0.000 0.255 19 E C -1.283 175.303 176.600 -0.024 0.000 0.933 19 E CA -1.100 55.177 56.400 -0.204 0.000 0.823 19 E CB 0.801 30.418 29.700 -0.138 0.000 1.352 19 E HN 0.177 nan 8.360 nan 0.000 0.406 20 F N 0.717 120.707 119.950 0.066 0.000 2.421 20 F HA 0.516 5.043 4.527 -0.000 0.000 0.337 20 F C 0.610 176.402 175.800 -0.013 0.000 1.105 20 F CA -1.303 56.733 58.000 0.061 0.000 1.049 20 F CB 0.885 39.942 39.000 0.095 0.000 1.139 20 F HN 0.418 nan 8.300 nan 0.000 0.479 21 I N -1.230 119.436 120.570 0.161 0.000 3.174 21 I HA 0.661 4.831 4.170 -0.000 0.000 0.313 21 I C -1.205 174.923 176.117 0.018 0.000 1.155 21 I CA -1.090 60.250 61.300 0.067 0.000 0.977 21 I CB 2.576 40.605 38.000 0.047 0.000 1.248 21 I HN 0.526 nan 8.210 nan 0.000 0.453 22 E N 2.246 122.452 120.200 0.010 0.000 2.158 22 E HA 0.618 4.968 4.350 -0.000 0.000 0.271 22 E C -1.755 174.845 176.600 0.001 0.000 0.911 22 E CA -0.737 55.656 56.400 -0.013 0.000 0.767 22 E CB 2.151 31.835 29.700 -0.026 0.000 1.120 22 E HN 0.557 nan 8.360 nan 0.000 0.405 23 V N 3.720 123.643 119.914 0.014 0.000 2.555 23 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 23 V C 0.186 176.145 176.094 -0.225 0.000 1.038 23 V CA -0.550 61.748 62.300 -0.004 0.000 0.887 23 V CB 1.429 33.333 31.823 0.135 0.000 0.991 23 V HN 0.909 nan 8.190 nan 0.000 0.434 24 T N -0.611 113.673 114.554 -0.450 0.000 2.838 24 T HA 0.395 4.745 4.350 -0.000 0.000 0.292 24 T C 0.844 174.965 174.700 -0.965 0.000 1.113 24 T CA -0.219 61.354 62.100 -0.878 0.000 1.008 24 T CB 1.948 70.555 68.868 -0.435 0.000 1.259 24 T HN 0.668 nan 8.240 nan 0.000 0.520 25 E N 0.821 120.462 120.200 -0.933 0.000 2.209 25 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 25 E C 1.276 177.795 176.600 -0.134 0.000 0.993 25 E CA 1.067 57.276 56.400 -0.317 0.000 0.819 25 E CB -0.327 29.310 29.700 -0.105 0.000 0.745 25 E HN 0.558 nan 8.360 nan 0.000 0.477 26 K N 1.160 121.457 120.400 -0.171 0.000 2.044 26 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 26 K C 1.666 178.246 176.600 -0.033 0.000 1.049 26 K CA 1.691 57.928 56.287 -0.082 0.000 0.927 26 K CB -0.528 31.920 32.500 -0.087 0.000 0.713 26 K HN 0.212 nan 8.250 nan 0.000 0.443 27 D N 0.028 120.402 120.400 -0.044 0.000 2.265 27 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 27 D C 1.779 178.153 176.300 0.124 0.000 0.977 27 D CA 1.604 55.630 54.000 0.044 0.000 0.871 27 D CB -0.267 40.573 40.800 0.066 0.000 0.925 27 D HN 0.460 nan 8.370 nan 0.000 0.485 28 T N -2.616 112.014 114.554 0.125 0.000 3.051 28 T HA 0.055 4.405 4.350 -0.000 0.000 0.255 28 T C 0.798 175.574 174.700 0.127 0.000 1.085 28 T CA -0.248 61.972 62.100 0.200 0.000 1.109 28 T CB -0.069 68.981 68.868 0.302 0.000 0.921 28 T HN -0.056 nan 8.240 nan 0.000 0.488 29 E N 1.211 121.454 120.200 0.073 0.000 2.493 29 E HA 0.390 4.740 4.350 -0.000 0.000 0.255 29 E C 1.205 177.824 176.600 0.032 0.000 0.999 29 E CA 0.871 57.292 56.400 0.035 0.000 0.934 29 E CB 0.004 29.712 29.700 0.014 0.000 0.940 29 E HN 0.578 nan 8.360 nan 0.000 0.473 30 G N 3.436 112.243 108.800 0.011 0.000 2.195 30 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 30 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 30 G C 0.267 175.193 174.900 0.043 0.000 0.984 30 G CA -0.023 45.089 45.100 0.019 0.000 0.633 30 G HN 0.478 nan 8.290 nan 0.000 0.525 31 R N -1.643 118.889 120.500 0.053 0.000 2.939 31 R HA 0.621 4.961 4.340 -0.000 0.000 0.254 31 R C -1.028 175.320 176.300 0.081 0.000 1.123 31 R CA -0.924 55.246 56.100 0.117 0.000 1.020 31 R CB 1.007 31.395 30.300 0.147 0.000 1.206 31 R HN 0.084 nan 8.270 nan 0.000 0.491 32 W N 0.261 121.615 121.300 0.089 0.000 2.417 32 W HA 0.379 5.039 4.660 -0.000 0.000 0.317 32 W C -0.284 176.309 176.519 0.124 0.000 1.121 32 W CA 0.191 57.599 57.345 0.105 0.000 1.208 32 W CB 1.864 31.366 29.460 0.070 0.000 1.253 32 W HN 0.293 nan 8.180 nan 0.000 0.533 33 S N 1.568 117.480 115.700 0.354 0.000 2.526 33 S HA 0.654 5.124 4.470 -0.000 0.000 0.293 33 S C -1.188 173.592 174.600 0.301 0.000 1.092 33 S CA -0.808 57.575 58.200 0.304 0.000 0.980 33 S CB 1.760 65.188 63.200 0.380 0.000 1.048 33 S HN 0.132 nan 8.310 nan 0.000 0.483 34 V N 3.249 123.248 119.914 0.143 0.000 2.409 34 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 34 V C -1.332 174.789 176.094 0.046 0.000 1.020 34 V CA -0.482 61.915 62.300 0.160 0.000 0.848 34 V CB 0.807 32.679 31.823 0.081 0.000 0.990 34 V HN 0.831 nan 8.190 nan 0.000 0.430 35 F N 5.197 125.235 119.950 0.146 0.000 2.332 35 F HA 0.468 4.995 4.527 -0.000 0.000 0.368 35 F C -0.223 175.602 175.800 0.041 0.000 1.110 35 F CA -0.400 57.573 58.000 -0.044 0.000 1.087 35 F CB 1.159 39.947 39.000 -0.354 0.000 1.235 35 F HN 0.439 nan 8.300 nan 0.000 0.470 36 F N 5.470 125.387 119.950 -0.054 0.000 2.308 36 F HA 0.498 5.025 4.527 -0.000 0.000 0.370 36 F C -1.040 174.790 175.800 0.050 0.000 1.100 36 F CA -0.906 57.116 58.000 0.037 0.000 1.108 36 F CB 0.126 39.097 39.000 -0.049 0.000 1.293 36 F HN 0.168 nan 8.300 nan 0.000 0.478 37 F N 5.687 125.616 119.950 -0.035 0.000 2.379 37 F HA 0.476 5.003 4.527 -0.000 0.000 0.332 37 F C -0.485 175.358 175.800 0.071 0.000 1.096 37 F CA -0.513 57.514 58.000 0.046 0.000 1.105 37 F CB 0.998 39.999 39.000 0.002 0.000 1.189 37 F HN 0.431 nan 8.300 nan 0.000 0.515 38 Y N 0.519 120.953 120.300 0.224 0.000 2.571 38 Y HA 0.517 5.067 4.550 -0.000 0.000 0.341 38 Y C -2.771 173.231 175.900 0.169 0.000 1.076 38 Y CA -2.662 55.543 58.100 0.174 0.000 1.029 38 Y CB 0.855 39.471 38.460 0.260 0.000 1.308 38 Y HN 0.215 nan 8.280 nan 0.000 0.461 39 P HA 0.035 nan 4.420 nan 0.000 0.211 39 P C -0.410 176.873 177.300 -0.027 0.000 1.179 39 P CA 2.519 65.648 63.100 0.049 0.000 0.910 39 P CB 0.169 31.921 31.700 0.087 0.000 0.785 40 A N -1.716 121.150 122.820 0.077 0.000 2.589 40 A HA 0.446 4.766 4.320 -0.000 0.000 0.296 40 A C -1.334 176.206 177.584 -0.072 0.000 1.062 40 A CA -0.633 51.394 52.037 -0.016 0.000 0.686 40 A CB 0.579 19.545 19.000 -0.057 0.000 1.282 40 A HN -0.146 nan 8.150 nan 0.000 0.404 41 D N -0.044 120.191 120.400 -0.275 0.000 2.371 41 D HA 0.474 5.114 4.640 -0.000 0.000 0.242 41 D C 0.561 176.315 176.300 -0.911 0.000 1.218 41 D CA 0.250 53.570 54.000 -1.133 0.000 0.945 41 D CB -0.151 40.151 40.800 -0.830 0.000 1.137 41 D HN 0.531 nan 8.370 nan 0.000 0.464 42 F N -2.203 116.847 119.950 -1.499 0.000 3.100 42 F HA -0.304 4.223 4.527 -0.000 0.000 0.283 42 F C 1.425 176.991 175.800 -0.390 0.000 0.841 42 F CA 0.857 58.488 58.000 -0.615 0.000 1.026 42 F CB -2.304 36.452 39.000 -0.407 0.000 1.209 42 F HN 0.300 nan 8.300 nan 0.000 0.487 43 T N -3.151 111.275 114.554 -0.214 0.000 2.753 43 T HA 0.294 4.643 4.350 -0.000 0.000 0.309 43 T C 0.875 175.485 174.700 -0.150 0.000 1.043 43 T CA -0.140 61.809 62.100 -0.252 0.000 0.964 43 T CB 0.462 69.266 68.868 -0.107 0.000 1.206 43 T HN -0.023 nan 8.240 nan 0.000 0.528 44 F N -0.369 119.647 119.950 0.109 0.000 2.743 44 F HA 0.304 4.831 4.527 -0.000 0.000 0.297 44 F C 1.071 176.941 175.800 0.117 0.000 1.131 44 F CA -0.676 57.392 58.000 0.113 0.000 1.426 44 F CB -0.472 38.578 39.000 0.083 0.000 1.116 44 F HN 0.166 nan 8.300 nan 0.000 0.583 45 V N 0.591 120.663 119.914 0.263 0.000 2.572 45 V HA -0.051 4.069 4.120 -0.000 0.000 0.291 45 V C 0.586 176.803 176.094 0.205 0.000 1.039 45 V CA -1.183 61.241 62.300 0.207 0.000 1.055 45 V CB 0.321 32.249 31.823 0.175 0.000 0.969 45 V HN 0.145 nan 8.190 nan 0.000 0.482 46 C N 7.578 126.974 119.300 0.161 0.000 2.611 46 C HA 0.131 4.591 4.460 -0.000 0.000 0.416 46 C C -1.039 174.020 174.990 0.115 0.000 1.366 46 C CA -0.491 58.603 59.018 0.126 0.000 1.761 46 C CB -0.174 27.616 27.740 0.083 0.000 2.619 46 C HN 0.750 nan 8.230 nan 0.000 0.606 47 P HA 0.102 nan 4.420 nan 0.000 0.243 47 P C 0.987 178.268 177.300 -0.031 0.000 1.668 47 P CA 0.346 63.453 63.100 0.012 0.000 0.898 47 P CB -0.165 31.440 31.700 -0.158 0.000 1.637 48 T N -0.688 113.875 114.554 0.015 0.000 2.665 48 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 48 T C 1.564 176.265 174.700 0.002 0.000 1.035 48 T CA 1.444 63.549 62.100 0.008 0.000 1.151 48 T CB -0.355 68.534 68.868 0.035 0.000 0.862 48 T HN 0.381 nan 8.240 nan 0.000 0.438 49 E N 0.719 120.948 120.200 0.049 0.000 2.049 49 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 49 E C 2.269 178.784 176.600 -0.142 0.000 1.007 49 E CA 1.136 57.581 56.400 0.074 0.000 0.809 49 E CB -0.384 29.505 29.700 0.314 0.000 0.749 49 E HN 0.409 nan 8.360 nan 0.000 0.450 50 L N 0.162 121.274 121.223 -0.185 0.000 2.131 50 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 50 L C 2.494 179.255 176.870 -0.182 0.000 1.092 50 L CA 1.104 55.758 54.840 -0.311 0.000 0.759 50 L CB -0.441 41.450 42.059 -0.281 0.000 0.903 50 L HN 0.232 nan 8.230 nan 0.000 0.435 51 G N -1.140 107.574 108.800 -0.143 0.000 2.403 51 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 51 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 51 G C 1.260 176.140 174.900 -0.032 0.000 1.154 51 G CA 0.444 45.483 45.100 -0.101 0.000 0.784 51 G HN 0.252 nan 8.290 nan 0.000 0.538 52 D N 0.288 120.678 120.400 -0.017 0.000 2.117 52 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 52 D C 2.755 179.122 176.300 0.112 0.000 0.987 52 D CA 0.800 54.843 54.000 0.072 0.000 0.829 52 D CB 0.051 40.875 40.800 0.041 0.000 0.961 52 D HN 0.163 nan 8.370 nan 0.000 0.460 53 V N 1.644 121.518 119.914 -0.066 0.000 2.343 53 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 53 V C 2.600 178.763 176.094 0.116 0.000 1.051 53 V CA 1.733 63.972 62.300 -0.102 0.000 1.036 53 V CB -0.689 30.872 31.823 -0.437 0.000 0.654 53 V HN 0.160 nan 8.190 nan 0.000 0.451 54 A N 0.061 122.971 122.820 0.151 0.000 1.908 54 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 54 A C 1.981 179.647 177.584 0.138 0.000 1.181 54 A CA 2.129 54.262 52.037 0.160 0.000 0.627 54 A CB -0.687 18.287 19.000 -0.044 0.000 0.818 54 A HN 0.549 nan 8.150 nan 0.000 0.445 55 D N -0.550 119.911 120.400 0.102 0.000 2.123 55 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 55 D C 1.083 177.387 176.300 0.006 0.000 0.992 55 D CA 1.559 55.575 54.000 0.027 0.000 0.833 55 D CB -0.478 40.306 40.800 -0.027 0.000 0.954 55 D HN 0.696 nan 8.370 nan 0.000 0.455 56 H N -1.556 117.537 119.070 0.038 0.000 2.524 56 H HA 0.087 4.643 4.556 -0.000 0.000 0.280 56 H C 0.946 176.316 175.328 0.070 0.000 1.018 56 H CA -0.198 55.868 56.048 0.030 0.000 1.165 56 H CB -0.244 29.521 29.762 0.004 0.000 1.411 56 H HN 0.126 nan 8.280 nan 0.000 0.569 57 Y N 1.223 121.574 120.300 0.085 0.000 2.352 57 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 57 Y C 2.064 177.974 175.900 0.017 0.000 1.136 57 Y CA 1.256 59.388 58.100 0.054 0.000 1.227 57 Y CB 0.231 38.762 38.460 0.119 0.000 0.991 57 Y HN 0.239 nan 8.280 nan 0.000 0.545 58 E N -0.134 120.032 120.200 -0.057 0.000 2.107 58 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 58 E C 2.116 178.625 176.600 -0.152 0.000 0.982 58 E CA 1.033 57.341 56.400 -0.153 0.000 0.809 58 E CB -0.060 29.600 29.700 -0.067 0.000 0.756 58 E HN 0.624 nan 8.360 nan 0.000 0.459 59 E N 0.326 120.478 120.200 -0.079 0.000 2.072 59 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 59 E C 2.143 178.693 176.600 -0.084 0.000 0.985 59 E CA 0.695 57.060 56.400 -0.058 0.000 0.801 59 E CB 0.032 29.732 29.700 0.001 0.000 0.750 59 E HN 0.229 nan 8.360 nan 0.000 0.452 60 L N 0.737 121.908 121.223 -0.087 0.000 2.083 60 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 60 L C 2.724 179.486 176.870 -0.180 0.000 1.083 60 L CA 1.003 55.782 54.840 -0.100 0.000 0.752 60 L CB -0.301 41.739 42.059 -0.032 0.000 0.899 60 L HN 0.193 nan 8.230 nan 0.000 0.433 61 Q N -0.078 119.520 119.800 -0.337 0.000 2.224 61 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 61 Q C 2.142 178.033 176.000 -0.182 0.000 0.970 61 Q CA 1.082 56.682 55.803 -0.338 0.000 0.865 61 Q CB 0.003 28.412 28.738 -0.548 0.000 0.922 61 Q HN 0.504 nan 8.270 nan 0.000 0.445 62 K N 0.493 120.803 120.400 -0.151 0.000 2.025 62 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 62 K C 1.994 178.545 176.600 -0.081 0.000 1.049 62 K CA 0.765 56.993 56.287 -0.099 0.000 0.933 62 K CB -0.048 32.403 32.500 -0.082 0.000 0.714 62 K HN 0.162 nan 8.250 nan 0.000 0.438 63 L N 0.138 121.306 121.223 -0.093 0.000 2.622 63 L HA 0.013 4.353 4.340 -0.000 0.000 0.233 63 L C 0.959 177.781 176.870 -0.079 0.000 1.156 63 L CA 0.507 55.285 54.840 -0.103 0.000 0.866 63 L CB -0.493 41.485 42.059 -0.135 0.000 0.980 63 L HN 0.452 nan 8.230 nan 0.000 0.448 64 G N 0.494 109.265 108.800 -0.048 0.000 2.198 64 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.257 64 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.257 64 G C -0.024 174.923 174.900 0.079 0.000 1.042 64 G CA 0.047 45.156 45.100 0.016 0.000 0.791 64 G HN 0.142 nan 8.290 nan 0.000 0.502 65 V N 1.201 121.129 119.914 0.022 0.000 2.328 65 V HA 0.363 4.483 4.120 -0.000 0.000 0.278 65 V C -0.007 176.105 176.094 0.030 0.000 1.021 65 V CA -1.101 61.249 62.300 0.084 0.000 0.838 65 V CB 1.482 33.332 31.823 0.046 0.000 0.999 65 V HN 0.282 nan 8.190 nan 0.000 0.447 66 D N 3.339 123.763 120.400 0.040 0.000 2.302 66 D HA 0.442 5.082 4.640 -0.000 0.000 0.248 66 D C -0.296 175.837 176.300 -0.277 0.000 1.094 66 D CA 0.031 53.967 54.000 -0.107 0.000 0.897 66 D CB 2.381 43.088 40.800 -0.156 0.000 1.200 66 D HN 0.266 nan 8.370 nan 0.000 0.429 67 V N 2.593 122.254 119.914 -0.422 0.000 2.555 67 V HA 0.363 4.483 4.120 -0.000 0.000 0.302 67 V C -1.006 174.577 176.094 -0.853 0.000 1.038 67 V CA -0.716 61.236 62.300 -0.579 0.000 0.887 67 V CB 1.215 32.654 31.823 -0.640 0.000 0.991 67 V HN 0.407 nan 8.190 nan 0.000 0.434 68 Y N 2.007 122.072 120.300 -0.391 0.000 2.333 68 Y HA 0.450 5.000 4.550 -0.000 0.000 0.324 68 Y C 0.493 176.252 175.900 -0.235 0.000 1.033 68 Y CA -0.663 57.251 58.100 -0.311 0.000 1.224 68 Y CB 1.914 40.067 38.460 -0.513 0.000 1.120 68 Y HN 0.664 nan 8.280 nan 0.000 0.457 69 S N 1.719 117.457 115.700 0.063 0.000 2.584 69 S HA 0.816 5.286 4.470 -0.000 0.000 0.273 69 S C -0.535 174.153 174.600 0.147 0.000 1.311 69 S CA -0.506 57.817 58.200 0.205 0.000 1.034 69 S CB 1.482 64.894 63.200 0.353 0.000 0.939 69 S HN 0.333 nan 8.310 nan 0.000 0.513 70 V N 1.897 121.836 119.914 0.041 0.000 2.841 70 V HA 0.865 4.985 4.120 -0.000 0.000 0.310 70 V C -0.204 175.733 176.094 -0.261 0.000 1.090 70 V CA -0.395 61.800 62.300 -0.175 0.000 0.930 70 V CB 1.749 33.178 31.823 -0.657 0.000 1.014 70 V HN 1.267 nan 8.190 nan 0.000 0.425 71 S N 0.825 116.423 115.700 -0.171 0.000 2.625 71 S HA 0.420 4.890 4.470 -0.000 0.000 0.271 71 S C 0.482 175.063 174.600 -0.033 0.000 1.161 71 S CA 0.170 58.196 58.200 -0.291 0.000 0.820 71 S CB 1.870 64.633 63.200 -0.727 0.000 1.137 71 S HN 1.103 nan 8.310 nan 0.000 0.470 72 T N -1.209 113.319 114.554 -0.043 0.000 3.148 72 T HA 0.159 4.509 4.350 -0.000 0.000 0.253 72 T C 0.234 174.915 174.700 -0.032 0.000 1.134 72 T CA 0.213 62.310 62.100 -0.005 0.000 1.051 72 T CB -0.718 68.149 68.868 -0.001 0.000 0.959 72 T HN 0.608 nan 8.240 nan 0.000 0.525 73 D N 3.159 123.512 120.400 -0.077 0.000 2.362 73 D HA 0.147 4.787 4.640 -0.000 0.000 0.238 73 D C 0.787 176.960 176.300 -0.211 0.000 1.212 73 D CA 0.442 54.354 54.000 -0.147 0.000 0.902 73 D CB 0.989 41.664 40.800 -0.209 0.000 1.180 73 D HN 0.465 nan 8.370 nan 0.000 0.445 74 T N -1.737 112.705 114.554 -0.187 0.000 2.874 74 T HA 0.067 4.417 4.350 -0.000 0.000 0.281 74 T C 1.561 176.093 174.700 -0.280 0.000 0.994 74 T CA -0.592 61.444 62.100 -0.107 0.000 1.015 74 T CB 0.749 69.628 68.868 0.018 0.000 1.028 74 T HN 0.424 nan 8.240 nan 0.000 0.523 75 H N 0.252 119.130 119.070 -0.320 0.000 2.421 75 H HA -0.056 4.500 4.556 -0.000 0.000 0.298 75 H C 1.675 176.811 175.328 -0.320 0.000 1.087 75 H CA 1.128 56.999 56.048 -0.294 0.000 1.330 75 H CB -1.051 28.397 29.762 -0.524 0.000 1.388 75 H HN 0.656 nan 8.280 nan 0.000 0.526 76 F N 1.364 120.910 119.950 -0.674 0.000 2.091 76 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 76 F C 2.783 178.533 175.800 -0.083 0.000 1.103 76 F CA 1.317 59.117 58.000 -0.333 0.000 1.228 76 F CB -0.425 38.371 39.000 -0.339 0.000 0.984 76 F HN -0.006 nan 8.300 nan 0.000 0.477 77 V N -0.859 119.104 119.914 0.082 0.000 2.515 77 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 77 V C 2.250 178.506 176.094 0.271 0.000 1.058 77 V CA 1.660 64.064 62.300 0.173 0.000 1.064 77 V CB -0.777 31.089 31.823 0.070 0.000 0.675 77 V HN 0.360 nan 8.190 nan 0.000 0.461 78 H N 0.539 119.718 119.070 0.181 0.000 2.357 78 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 78 H C 2.285 177.568 175.328 -0.075 0.000 1.082 78 H CA 1.825 57.993 56.048 0.200 0.000 1.342 78 H CB -0.174 29.746 29.762 0.262 0.000 1.389 78 H HN 0.415 nan 8.280 nan 0.000 0.511 79 K N 0.756 121.024 120.400 -0.221 0.000 2.009 79 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 79 K C 2.340 178.846 176.600 -0.157 0.000 1.049 79 K CA 1.315 57.148 56.287 -0.757 0.000 0.929 79 K CB -0.082 32.221 32.500 -0.329 0.000 0.714 79 K HN 0.176 nan 8.250 nan 0.000 0.440 80 A N 0.302 123.199 122.820 0.129 0.000 1.933 80 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 80 A C 1.891 179.737 177.584 0.436 0.000 1.175 80 A CA 1.428 53.641 52.037 0.294 0.000 0.628 80 A CB -0.970 18.251 19.000 0.368 0.000 0.814 80 A HN 0.726 nan 8.150 nan 0.000 0.444 81 W N -0.042 121.313 121.300 0.092 0.000 2.418 81 W HA -0.087 4.573 4.660 -0.000 0.000 0.292 81 W C 2.096 178.519 176.519 -0.160 0.000 1.213 81 W CA 1.422 58.545 57.345 -0.370 0.000 1.283 81 W CB -0.773 28.280 29.460 -0.679 0.000 1.119 81 W HN 0.637 nan 8.180 nan 0.000 0.542 82 H N -0.052 118.971 119.070 -0.079 0.000 2.321 82 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 82 H C 2.025 177.291 175.328 -0.103 0.000 1.087 82 H CA 2.495 58.452 56.048 -0.152 0.000 1.319 82 H CB -0.445 29.294 29.762 -0.038 0.000 1.379 82 H HN -0.026 nan 8.280 nan 0.000 0.501 83 S N -0.666 115.027 115.700 -0.012 0.000 2.677 83 S HA 0.129 4.599 4.470 -0.000 0.000 0.246 83 S C 0.611 175.211 174.600 -0.001 0.000 1.005 83 S CA 0.207 58.391 58.200 -0.025 0.000 1.062 83 S CB -0.276 62.968 63.200 0.073 0.000 0.778 83 S HN 0.483 nan 8.310 nan 0.000 0.461 84 S N -1.373 114.307 115.700 -0.032 0.000 2.760 84 S HA 0.348 4.818 4.470 -0.000 0.000 0.263 84 S C -0.072 174.516 174.600 -0.020 0.000 1.007 84 S CA -0.277 57.951 58.200 0.047 0.000 1.358 84 S CB 0.115 63.454 63.200 0.232 0.000 1.228 84 S HN 0.337 nan 8.310 nan 0.000 0.684 85 S N 0.803 116.391 115.700 -0.187 0.000 2.557 85 S HA 0.462 4.932 4.470 -0.000 0.000 0.291 85 S C 0.656 175.097 174.600 -0.265 0.000 1.116 85 S CA -0.433 57.622 58.200 -0.241 0.000 0.992 85 S CB 1.410 64.324 63.200 -0.477 0.000 1.028 85 S HN 0.167 nan 8.310 nan 0.000 0.484 86 E N 2.643 122.737 120.200 -0.176 0.000 2.035 86 E HA -0.146 4.204 4.350 -0.000 0.000 0.204 86 E C 1.832 178.302 176.600 -0.217 0.000 1.025 86 E CA 2.356 58.659 56.400 -0.163 0.000 0.835 86 E CB -0.942 28.695 29.700 -0.105 0.000 0.764 86 E HN 0.828 nan 8.360 nan 0.000 0.457 87 T N 2.434 116.853 114.554 -0.226 0.000 2.622 87 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 87 T C 2.012 176.500 174.700 -0.354 0.000 1.047 87 T CA 1.487 63.437 62.100 -0.250 0.000 1.159 87 T CB -0.264 68.467 68.868 -0.229 0.000 0.863 87 T HN 0.048 nan 8.240 nan 0.000 0.422 88 I N 2.234 122.491 120.570 -0.522 0.000 2.315 88 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 88 I C 2.918 178.744 176.117 -0.485 0.000 1.125 88 I CA 0.909 61.835 61.300 -0.624 0.000 1.392 88 I CB -1.920 35.461 38.000 -1.032 0.000 1.065 88 I HN 0.214 nan 8.210 nan 0.000 0.424 89 A N 1.289 123.787 122.820 -0.537 0.000 1.940 89 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 89 A C 2.306 179.669 177.584 -0.368 0.000 1.176 89 A CA 1.566 53.219 52.037 -0.640 0.000 0.631 89 A CB -0.541 18.211 19.000 -0.412 0.000 0.814 89 A HN 0.454 nan 8.150 nan 0.000 0.446 90 K N -0.395 119.849 120.400 -0.260 0.000 2.209 90 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 90 K C 0.162 176.646 176.600 -0.193 0.000 1.048 90 K CA 0.463 56.644 56.287 -0.177 0.000 0.940 90 K CB -0.432 31.975 32.500 -0.156 0.000 0.729 90 K HN 0.506 nan 8.250 nan 0.000 0.451 91 I N 2.610 123.016 120.570 -0.274 0.000 2.741 91 I HA -0.141 4.029 4.170 -0.000 0.000 0.288 91 I C 1.224 177.080 176.117 -0.435 0.000 1.192 91 I CA 0.728 61.687 61.300 -0.567 0.000 1.426 91 I CB 0.405 37.959 38.000 -0.743 0.000 1.367 91 I HN 0.096 nan 8.210 nan 0.000 0.563 92 K N 5.831 125.860 120.400 -0.618 0.000 2.438 92 K HA 0.124 4.444 4.320 -0.000 0.000 0.206 92 K C -0.450 175.843 176.600 -0.512 0.000 1.081 92 K CA -0.045 56.013 56.287 -0.382 0.000 1.053 92 K CB 0.509 32.951 32.500 -0.097 0.000 0.908 92 K HN 0.553 nan 8.250 nan 0.000 0.556 93 Y N 0.384 120.266 120.300 -0.697 0.000 2.354 93 Y HA 0.629 5.179 4.550 -0.000 0.000 0.322 93 Y C 0.339 176.002 175.900 -0.395 0.000 1.253 93 Y CA -2.029 55.635 58.100 -0.727 0.000 1.272 93 Y CB 0.283 38.127 38.460 -1.027 0.000 1.255 93 Y HN -0.091 nan 8.280 nan 0.000 0.500 94 A N 3.779 126.559 122.820 -0.067 0.000 2.540 94 A HA 0.318 4.638 4.320 -0.000 0.000 0.239 94 A C -0.238 177.413 177.584 0.112 0.000 1.061 94 A CA -0.247 51.796 52.037 0.009 0.000 0.758 94 A CB -0.497 18.581 19.000 0.130 0.000 0.991 94 A HN 0.838 nan 8.150 nan 0.000 0.502 95 M N 3.857 123.507 119.600 0.083 0.000 2.055 95 M HA 0.308 4.788 4.480 -0.000 0.000 0.346 95 M C -0.667 175.709 176.300 0.126 0.000 1.074 95 M CA 0.179 55.505 55.300 0.043 0.000 1.009 95 M CB 0.547 33.104 32.600 -0.072 0.000 1.423 95 M HN 0.545 nan 8.290 nan 0.000 0.410 96 I N 1.941 122.605 120.570 0.156 0.000 2.529 96 I HA 0.273 4.443 4.170 -0.000 0.000 0.284 96 I C 0.951 177.283 176.117 0.358 0.000 1.082 96 I CA -0.120 61.309 61.300 0.215 0.000 1.406 96 I CB 0.994 39.079 38.000 0.141 0.000 1.405 96 I HN 0.666 nan 8.210 nan 0.000 0.548 97 G N 3.184 112.176 108.800 0.320 0.000 2.368 97 G HA2 0.343 4.303 3.960 -0.000 0.000 0.320 97 G HA3 0.343 4.303 3.960 -0.000 0.000 0.320 97 G C -0.846 174.138 174.900 0.139 0.000 1.158 97 G CA -0.158 45.090 45.100 0.247 0.000 0.912 97 G HN 0.638 nan 8.290 nan 0.000 0.456 98 D N 2.489 122.954 120.400 0.109 0.000 2.749 98 D HA 0.281 4.921 4.640 -0.000 0.000 0.338 98 D C -1.006 175.332 176.300 0.064 0.000 1.236 98 D CA -1.735 52.320 54.000 0.092 0.000 0.845 98 D CB 1.379 42.246 40.800 0.112 0.000 1.080 98 D HN 0.188 nan 8.370 nan 0.000 0.497 99 P HA -0.133 nan 4.420 nan 0.000 0.220 99 P C 1.249 178.570 177.300 0.035 0.000 1.148 99 P CA 1.081 64.203 63.100 0.037 0.000 0.803 99 P CB -0.001 31.725 31.700 0.042 0.000 0.782 100 T N -4.964 109.616 114.554 0.043 0.000 3.085 100 T HA 0.214 4.564 4.350 -0.000 0.000 0.263 100 T C 1.729 176.449 174.700 0.033 0.000 1.127 100 T CA 0.890 63.011 62.100 0.035 0.000 1.103 100 T CB -1.173 67.718 68.868 0.038 0.000 0.921 100 T HN 0.245 nan 8.240 nan 0.000 0.510 101 G N 0.880 109.706 108.800 0.044 0.000 2.189 101 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 101 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 101 G C 1.260 176.185 174.900 0.042 0.000 0.975 101 G CA 0.484 45.610 45.100 0.043 0.000 0.644 101 G HN 1.102 nan 8.290 nan 0.000 0.537 102 A N -0.281 122.566 122.820 0.045 0.000 1.908 102 A HA 0.189 4.509 4.320 -0.000 0.000 0.218 102 A C 2.386 179.995 177.584 0.043 0.000 1.181 102 A CA 2.338 54.396 52.037 0.035 0.000 0.627 102 A CB -0.310 18.717 19.000 0.044 0.000 0.818 102 A HN 1.329 nan 8.150 nan 0.000 0.445 103 L N -0.234 121.039 121.223 0.084 0.000 2.017 103 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 103 L C 2.459 179.438 176.870 0.182 0.000 1.073 103 L CA 2.869 57.765 54.840 0.093 0.000 0.745 103 L CB -1.192 40.902 42.059 0.057 0.000 0.894 103 L HN 0.377 nan 8.230 nan 0.000 0.432 104 T N -0.173 114.506 114.554 0.209 0.000 2.699 104 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 104 T C 2.000 176.650 174.700 -0.082 0.000 1.036 104 T CA 1.840 63.992 62.100 0.088 0.000 1.147 104 T CB -0.261 68.665 68.868 0.097 0.000 0.862 104 T HN 0.372 nan 8.240 nan 0.000 0.446 105 R N 0.791 121.267 120.500 -0.041 0.000 2.115 105 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 105 R C 2.416 178.641 176.300 -0.126 0.000 1.100 105 R CA 0.916 56.970 56.100 -0.077 0.000 0.980 105 R CB -0.280 29.990 30.300 -0.050 0.000 0.875 105 R HN 0.307 nan 8.270 nan 0.000 0.445 106 N N 0.585 119.202 118.700 -0.138 0.000 2.094 106 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 106 N C 0.941 176.156 175.510 -0.492 0.000 1.023 106 N CA 1.388 54.264 53.050 -0.290 0.000 0.857 106 N CB -0.237 38.055 38.487 -0.324 0.000 1.013 106 N HN 0.120 nan 8.380 nan 0.000 0.426 107 F N 0.646 120.347 119.950 -0.416 0.000 2.693 107 F HA 0.080 4.607 4.527 -0.000 0.000 0.303 107 F C 0.466 176.031 175.800 -0.391 0.000 1.143 107 F CA -0.420 57.215 58.000 -0.609 0.000 1.389 107 F CB -0.474 37.893 39.000 -1.056 0.000 1.060 107 F HN -0.062 nan 8.300 nan 0.000 0.535 108 D N 1.552 121.854 120.400 -0.163 0.000 2.720 108 D HA -0.334 4.306 4.640 -0.000 0.000 0.229 108 D C 0.521 176.773 176.300 -0.080 0.000 1.198 108 D CA 0.790 54.731 54.000 -0.099 0.000 0.639 108 D CB -1.184 39.577 40.800 -0.066 0.000 1.003 108 D HN 0.511 nan 8.370 nan 0.000 0.411 109 N N -0.256 118.350 118.700 -0.156 0.000 2.291 109 N HA 0.073 4.813 4.740 -0.000 0.000 0.244 109 N C -0.155 175.265 175.510 -0.150 0.000 1.216 109 N CA -0.627 52.311 53.050 -0.186 0.000 0.879 109 N CB 0.106 38.327 38.487 -0.443 0.000 1.167 109 N HN 0.178 nan 8.380 nan 0.000 0.515 110 M N 1.671 121.213 119.600 -0.097 0.000 2.180 110 M HA 0.245 4.725 4.480 -0.000 0.000 0.358 110 M C -0.390 175.888 176.300 -0.037 0.000 1.233 110 M CA -0.053 55.213 55.300 -0.057 0.000 1.114 110 M CB 0.533 33.107 32.600 -0.042 0.000 1.594 110 M HN -0.088 nan 8.290 nan 0.000 0.467 111 R N 3.890 124.375 120.500 -0.024 0.000 2.870 111 R HA 0.138 4.478 4.340 -0.000 0.000 0.254 111 R C 0.589 176.881 176.300 -0.013 0.000 1.392 111 R CA -0.433 55.657 56.100 -0.015 0.000 1.322 111 R CB -0.005 30.291 30.300 -0.007 0.000 1.205 111 R HN 0.677 nan 8.270 nan 0.000 0.597 112 E N 1.811 122.002 120.200 -0.015 0.000 2.169 112 E HA -0.255 4.095 4.350 -0.000 0.000 0.202 112 E C 1.147 177.741 176.600 -0.009 0.000 1.016 112 E CA 1.684 58.076 56.400 -0.013 0.000 0.817 112 E CB 0.096 29.788 29.700 -0.014 0.000 0.736 112 E HN 0.651 nan 8.360 nan 0.000 0.462 113 D N -0.491 119.904 120.400 -0.008 0.000 2.349 113 D HA -0.088 4.552 4.640 -0.000 0.000 0.224 113 D C 1.098 177.396 176.300 -0.004 0.000 1.029 113 D CA 0.468 54.465 54.000 -0.005 0.000 0.879 113 D CB -0.011 40.787 40.800 -0.004 0.000 0.906 113 D HN 0.258 nan 8.370 nan 0.000 0.528 114 E N -0.621 119.576 120.200 -0.005 0.000 2.453 114 E HA 0.220 4.570 4.350 -0.000 0.000 0.211 114 E C 1.068 177.664 176.600 -0.007 0.000 0.897 114 E CA 0.348 56.745 56.400 -0.004 0.000 1.063 114 E CB 0.862 30.561 29.700 -0.001 0.000 1.080 114 E HN 0.315 nan 8.360 nan 0.000 0.512 115 G N 1.980 110.775 108.800 -0.008 0.000 2.153 115 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 115 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 115 G C 0.067 174.963 174.900 -0.008 0.000 0.994 115 G CA 0.470 45.565 45.100 -0.008 0.000 0.698 115 G HN 0.130 nan 8.290 nan 0.000 0.521 116 L N -0.159 121.060 121.223 -0.007 0.000 2.342 116 L HA 0.809 5.149 4.340 -0.000 0.000 0.271 116 L C 0.835 177.705 176.870 0.000 0.000 1.008 116 L CA -0.796 54.040 54.840 -0.007 0.000 0.818 116 L CB 1.914 43.969 42.059 -0.006 0.000 1.296 116 L HN 0.239 nan 8.230 nan 0.000 0.427 117 A N 1.262 124.090 122.820 0.014 0.000 2.386 117 A HA 0.284 4.604 4.320 -0.000 0.000 0.248 117 A C -0.363 177.235 177.584 0.023 0.000 1.082 117 A CA -0.394 51.659 52.037 0.025 0.000 0.789 117 A CB 0.185 19.276 19.000 0.152 0.000 1.025 117 A HN 0.707 nan 8.150 nan 0.000 0.490 118 D N 0.070 120.463 120.400 -0.012 0.000 2.354 118 D HA 0.231 4.871 4.640 -0.000 0.000 0.247 118 D C -0.034 176.280 176.300 0.024 0.000 1.138 118 D CA 0.011 54.009 54.000 -0.002 0.000 0.958 118 D CB 0.618 41.399 40.800 -0.033 0.000 1.144 118 D HN 0.423 nan 8.370 nan 0.000 0.458 119 R N 0.553 121.061 120.500 0.013 0.000 2.609 119 R HA 0.419 4.759 4.340 -0.000 0.000 0.271 119 R C -0.391 175.845 176.300 -0.106 0.000 1.403 119 R CA -0.125 55.965 56.100 -0.017 0.000 1.138 119 R CB 0.149 30.448 30.300 -0.003 0.000 1.142 119 R HN 0.217 nan 8.270 nan 0.000 0.559 120 A N 1.682 124.437 122.820 -0.108 0.000 2.414 120 A HA 0.598 4.918 4.320 -0.000 0.000 0.306 120 A C -0.571 176.899 177.584 -0.190 0.000 1.054 120 A CA -0.687 51.229 52.037 -0.202 0.000 0.724 120 A CB 1.847 20.730 19.000 -0.194 0.000 1.267 120 A HN 0.375 nan 8.150 nan 0.000 0.418 121 T N 1.658 116.002 114.554 -0.350 0.000 2.824 121 T HA 0.654 5.004 4.350 -0.000 0.000 0.282 121 T C -1.147 173.400 174.700 -0.256 0.000 0.993 121 T CA 0.040 62.045 62.100 -0.158 0.000 0.967 121 T CB 0.431 69.246 68.868 -0.090 0.000 0.960 121 T HN 0.338 nan 8.240 nan 0.000 0.441 122 F N 1.485 121.514 119.950 0.133 0.000 2.493 122 F HA 0.540 5.067 4.527 -0.000 0.000 0.329 122 F C -0.073 175.875 175.800 0.247 0.000 1.126 122 F CA -1.100 57.002 58.000 0.170 0.000 0.937 122 F CB 1.564 40.646 39.000 0.136 0.000 1.146 122 F HN 0.198 nan 8.300 nan 0.000 0.442 123 V N 4.730 124.882 119.914 0.395 0.000 2.383 123 V HA 0.474 4.594 4.120 -0.000 0.000 0.275 123 V C -0.379 175.953 176.094 0.397 0.000 1.036 123 V CA -0.651 61.883 62.300 0.390 0.000 0.889 123 V CB 1.434 33.462 31.823 0.342 0.000 0.985 123 V HN 0.506 nan 8.190 nan 0.000 0.459 124 V N 4.869 125.012 119.914 0.382 0.000 2.448 124 V HA 0.394 4.514 4.120 -0.000 0.000 0.295 124 V C -0.254 175.793 176.094 -0.078 0.000 1.025 124 V CA -0.890 61.545 62.300 0.225 0.000 0.859 124 V CB 1.987 34.025 31.823 0.358 0.000 0.988 124 V HN 1.034 nan 8.190 nan 0.000 0.431 125 D N 5.453 125.589 120.400 -0.439 0.000 2.383 125 D HA 0.302 4.942 4.640 -0.000 0.000 0.248 125 D C -1.967 173.914 176.300 -0.697 0.000 1.170 125 D CA -2.141 51.130 54.000 -1.216 0.000 0.977 125 D CB 0.642 40.706 40.800 -1.225 0.000 1.120 125 D HN 0.189 nan 8.370 nan 0.000 0.481 126 P HA -0.169 nan 4.420 nan 0.000 0.218 126 P C 0.685 177.879 177.300 -0.177 0.000 1.146 126 P CA 1.572 64.476 63.100 -0.328 0.000 0.820 126 P CB 0.096 31.658 31.700 -0.230 0.000 0.778 127 Q N -2.226 117.460 119.800 -0.190 0.000 2.360 127 Q HA 0.321 4.661 4.340 -0.000 0.000 0.202 127 Q C 1.352 177.308 176.000 -0.074 0.000 0.915 127 Q CA 0.765 56.508 55.803 -0.101 0.000 0.943 127 Q CB -0.426 28.262 28.738 -0.084 0.000 1.064 127 Q HN 0.201 nan 8.270 nan 0.000 0.511 128 G N -0.066 108.685 108.800 -0.083 0.000 2.141 128 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.231 128 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.231 128 G C -0.185 174.702 174.900 -0.023 0.000 0.984 128 G CA -0.342 44.745 45.100 -0.022 0.000 0.660 128 G HN 0.200 nan 8.290 nan 0.000 0.525 129 I N 1.582 122.119 120.570 -0.055 0.000 2.342 129 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 129 I C 1.207 177.342 176.117 0.031 0.000 1.010 129 I CA -1.597 59.690 61.300 -0.021 0.000 1.308 129 I CB 0.954 38.936 38.000 -0.031 0.000 1.400 129 I HN 0.040 nan 8.210 nan 0.000 0.488 130 I N 6.534 127.159 120.570 0.090 0.000 2.587 130 I HA -0.026 4.144 4.170 -0.000 0.000 0.284 130 I C 1.214 177.434 176.117 0.171 0.000 1.134 130 I CA 0.181 61.598 61.300 0.195 0.000 1.410 130 I CB 0.514 38.666 38.000 0.253 0.000 1.392 130 I HN 0.547 nan 8.210 nan 0.000 0.545 131 Q N 5.309 125.232 119.800 0.205 0.000 2.280 131 Q HA 0.413 4.753 4.340 -0.000 0.000 0.228 131 Q C -0.081 176.030 176.000 0.186 0.000 0.857 131 Q CA 0.086 56.006 55.803 0.195 0.000 0.939 131 Q CB 1.496 30.391 28.738 0.262 0.000 1.114 131 Q HN 0.766 nan 8.270 nan 0.000 0.514 132 A N 0.661 123.598 122.820 0.195 0.000 2.566 132 A HA 0.729 5.049 4.320 -0.000 0.000 0.297 132 A C -1.376 176.255 177.584 0.079 0.000 1.059 132 A CA -0.530 51.582 52.037 0.126 0.000 0.691 132 A CB 1.171 20.244 19.000 0.121 0.000 1.282 132 A HN 0.115 nan 8.150 nan 0.000 0.401 133 I N 0.974 121.525 120.570 -0.030 0.000 2.619 133 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 133 I C -0.507 175.476 176.117 -0.223 0.000 1.100 133 I CA -0.242 60.912 61.300 -0.244 0.000 1.043 133 I CB 2.399 40.279 38.000 -0.199 0.000 1.239 133 I HN 0.831 nan 8.210 nan 0.000 0.420 134 E N 5.955 125.964 120.200 -0.319 0.000 2.278 134 E HA 0.689 5.039 4.350 -0.000 0.000 0.272 134 E C -2.073 174.379 176.600 -0.246 0.000 0.890 134 E CA -0.558 55.719 56.400 -0.204 0.000 0.770 134 E CB 2.445 32.069 29.700 -0.127 0.000 1.212 134 E HN 0.367 nan 8.360 nan 0.000 0.415 135 V N 2.773 122.585 119.914 -0.170 0.000 2.760 135 V HA 0.593 4.713 4.120 -0.000 0.000 0.309 135 V C -0.319 175.726 176.094 -0.083 0.000 1.077 135 V CA -0.632 61.582 62.300 -0.144 0.000 0.910 135 V CB 1.792 33.536 31.823 -0.131 0.000 1.008 135 V HN 0.865 nan 8.190 nan 0.000 0.424 136 T N 0.846 115.363 114.554 -0.062 0.000 2.903 136 T HA 0.890 5.240 4.350 -0.000 0.000 0.299 136 T C -0.158 174.537 174.700 -0.010 0.000 1.093 136 T CA -0.256 61.827 62.100 -0.028 0.000 1.002 136 T CB 2.048 70.906 68.868 -0.016 0.000 1.127 136 T HN 1.194 nan 8.240 nan 0.000 0.488 137 A N 0.937 123.758 122.820 0.002 0.000 2.296 137 A HA 0.596 4.916 4.320 -0.000 0.000 0.264 137 A C 0.366 177.967 177.584 0.030 0.000 1.097 137 A CA -0.580 51.465 52.037 0.014 0.000 0.811 137 A CB -0.222 18.786 19.000 0.014 0.000 1.072 137 A HN 1.010 nan 8.150 nan 0.000 0.495 138 E N -0.752 119.472 120.200 0.040 0.000 2.502 138 E HA 0.332 4.682 4.350 -0.000 0.000 0.261 138 E C 1.279 177.911 176.600 0.052 0.000 0.974 138 E CA 1.707 58.141 56.400 0.056 0.000 0.936 138 E CB 0.030 29.766 29.700 0.061 0.000 0.926 138 E HN 1.409 nan 8.360 nan 0.000 0.459 139 G N 3.992 112.829 108.800 0.061 0.000 2.336 139 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.233 139 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.233 139 G C 0.340 175.268 174.900 0.047 0.000 1.053 139 G CA 0.097 45.229 45.100 0.054 0.000 0.625 139 G HN 0.552 nan 8.290 nan 0.000 0.511 140 I N 3.310 123.904 120.570 0.040 0.000 2.294 140 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 140 I C 1.456 177.597 176.117 0.040 0.000 1.098 140 I CA 0.024 61.343 61.300 0.032 0.000 1.277 140 I CB 0.583 38.595 38.000 0.020 0.000 1.434 140 I HN 0.253 nan 8.210 nan 0.000 0.498 141 G N 6.170 114.997 108.800 0.046 0.000 2.594 141 G HA2 0.296 4.256 3.960 -0.000 0.000 0.243 141 G HA3 0.296 4.256 3.960 -0.000 0.000 0.243 141 G C -0.100 174.835 174.900 0.058 0.000 1.229 141 G CA -0.577 44.559 45.100 0.061 0.000 0.843 141 G HN 0.597 nan 8.290 nan 0.000 0.578 142 R N 0.756 121.310 120.500 0.091 0.000 2.295 142 R HA 0.169 4.509 4.340 -0.000 0.000 0.324 142 R C -0.865 175.489 176.300 0.091 0.000 0.968 142 R CA -0.681 55.474 56.100 0.092 0.000 0.837 142 R CB 1.521 31.904 30.300 0.139 0.000 1.133 142 R HN 0.518 nan 8.270 nan 0.000 0.450 143 D N 2.449 122.875 120.400 0.044 0.000 2.325 143 D HA 0.096 4.736 4.640 -0.000 0.000 0.251 143 D C 0.769 177.044 176.300 -0.042 0.000 1.196 143 D CA 0.049 54.053 54.000 0.008 0.000 0.866 143 D CB 1.651 42.451 40.800 0.000 0.000 1.101 143 D HN 0.637 nan 8.370 nan 0.000 0.476 144 A N 3.349 126.099 122.820 -0.118 0.000 1.902 144 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 144 A C 2.290 179.632 177.584 -0.404 0.000 1.181 144 A CA 1.327 53.178 52.037 -0.309 0.000 0.623 144 A CB -0.261 18.425 19.000 -0.523 0.000 0.818 144 A HN 0.592 nan 8.150 nan 0.000 0.443 145 S N -0.478 115.037 115.700 -0.309 0.000 2.359 145 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 145 S C 1.789 176.339 174.600 -0.083 0.000 1.035 145 S CA 1.762 59.877 58.200 -0.143 0.000 1.018 145 S CB -0.437 62.769 63.200 0.011 0.000 0.876 145 S HN 0.766 nan 8.310 nan 0.000 0.448 146 D N 0.573 120.938 120.400 -0.059 0.000 2.144 146 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 146 D C 1.868 178.147 176.300 -0.036 0.000 0.984 146 D CA 0.551 54.531 54.000 -0.033 0.000 0.834 146 D CB -0.175 40.615 40.800 -0.017 0.000 0.955 146 D HN 0.219 nan 8.370 nan 0.000 0.465 147 L N -0.030 121.164 121.223 -0.049 0.000 2.046 147 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 147 L C 1.940 178.787 176.870 -0.039 0.000 1.077 147 L CA 1.391 56.215 54.840 -0.026 0.000 0.747 147 L CB -0.791 41.257 42.059 -0.019 0.000 0.896 147 L HN 0.148 nan 8.230 nan 0.000 0.432 148 L N -0.021 121.157 121.223 -0.075 0.000 2.083 148 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 148 L C 2.803 179.643 176.870 -0.050 0.000 1.083 148 L CA 1.933 56.737 54.840 -0.060 0.000 0.752 148 L CB -0.927 41.102 42.059 -0.049 0.000 0.899 148 L HN 0.423 nan 8.230 nan 0.000 0.433 149 R N -0.453 120.022 120.500 -0.041 0.000 2.073 149 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 149 R C 2.265 178.542 176.300 -0.039 0.000 1.134 149 R CA 1.685 57.763 56.100 -0.038 0.000 0.952 149 R CB -0.092 30.191 30.300 -0.029 0.000 0.850 149 R HN 0.307 nan 8.270 nan 0.000 0.433 150 K N 0.242 120.628 120.400 -0.024 0.000 2.057 150 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 150 K C 2.134 178.721 176.600 -0.020 0.000 1.049 150 K CA 1.699 57.983 56.287 -0.004 0.000 0.931 150 K CB -0.144 32.369 32.500 0.022 0.000 0.714 150 K HN 0.257 nan 8.250 nan 0.000 0.440 151 I N 1.229 121.771 120.570 -0.047 0.000 2.226 151 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 151 I C 2.112 178.083 176.117 -0.244 0.000 1.100 151 I CA 1.398 62.617 61.300 -0.135 0.000 1.374 151 I CB -0.252 37.676 38.000 -0.119 0.000 1.057 151 I HN 0.156 nan 8.210 nan 0.000 0.413 152 K N 0.960 121.267 120.400 -0.155 0.000 2.057 152 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 152 K C 2.298 178.845 176.600 -0.088 0.000 1.049 152 K CA 1.468 57.672 56.287 -0.138 0.000 0.931 152 K CB -0.250 32.200 32.500 -0.082 0.000 0.714 152 K HN 0.290 nan 8.250 nan 0.000 0.440 153 A N 1.426 124.209 122.820 -0.061 0.000 1.902 153 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 153 A C 2.349 179.958 177.584 0.041 0.000 1.181 153 A CA 1.939 53.965 52.037 -0.019 0.000 0.623 153 A CB -0.714 18.273 19.000 -0.022 0.000 0.818 153 A HN 0.345 nan 8.150 nan 0.000 0.443 154 A N -0.932 121.888 122.820 0.001 0.000 1.898 154 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 154 A C 2.108 179.706 177.584 0.023 0.000 1.181 154 A CA 1.546 53.636 52.037 0.089 0.000 0.620 154 A CB -0.534 18.584 19.000 0.196 0.000 0.819 154 A HN 0.636 nan 8.150 nan 0.000 0.442 155 Q N -2.150 117.464 119.800 -0.311 0.000 2.170 155 Q HA -0.189 4.151 4.340 -0.000 0.000 0.203 155 Q C 1.900 177.849 176.000 -0.084 0.000 0.976 155 Q CA 1.704 57.303 55.803 -0.340 0.000 0.858 155 Q CB -0.269 28.136 28.738 -0.555 0.000 0.907 155 Q HN 0.877 nan 8.270 nan 0.000 0.433 156 Y N 0.211 120.420 120.300 -0.151 0.000 2.184 156 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 156 Y C 2.053 177.871 175.900 -0.135 0.000 1.129 156 Y CA 1.044 59.054 58.100 -0.150 0.000 1.144 156 Y CB -0.018 38.415 38.460 -0.044 0.000 0.995 156 Y HN -0.182 nan 8.280 nan 0.000 0.513 157 V N 0.612 120.665 119.914 0.231 0.000 2.568 157 V HA -0.322 3.798 4.120 -0.000 0.000 0.253 157 V C 2.462 178.591 176.094 0.058 0.000 1.072 157 V CA 1.687 64.092 62.300 0.176 0.000 1.084 157 V CB -1.313 30.628 31.823 0.196 0.000 0.676 157 V HN 0.594 nan 8.190 nan 0.000 0.469 158 A N -0.653 122.204 122.820 0.061 0.000 2.067 158 A HA 0.219 4.539 4.320 -0.000 0.000 0.217 158 A C 2.257 179.810 177.584 -0.052 0.000 1.156 158 A CA 1.429 53.512 52.037 0.077 0.000 0.683 158 A CB -0.268 18.879 19.000 0.244 0.000 0.808 158 A HN 0.531 nan 8.150 nan 0.000 0.455 159 A N -1.427 121.233 122.820 -0.267 0.000 1.997 159 A HA 0.172 4.492 4.320 -0.000 0.000 0.212 159 A C 0.812 178.128 177.584 -0.447 0.000 1.178 159 A CA 0.436 52.196 52.037 -0.462 0.000 0.698 159 A CB -0.098 18.412 19.000 -0.817 0.000 0.842 159 A HN 0.467 nan 8.150 nan 0.000 0.458 160 H N -0.175 118.749 119.070 -0.242 0.000 2.336 160 H HA 0.352 4.908 4.556 -0.000 0.000 0.230 160 H C -2.936 172.357 175.328 -0.057 0.000 1.426 160 H CA -3.148 52.774 56.048 -0.210 0.000 1.359 160 H CB -0.777 28.717 29.762 -0.446 0.000 1.555 160 H HN 0.220 nan 8.280 nan 0.000 0.512 161 P HA 0.040 nan 4.420 nan 0.000 0.266 161 P C 0.957 178.308 177.300 0.085 0.000 1.193 161 P CA 0.687 63.831 63.100 0.073 0.000 0.770 161 P CB 0.651 32.382 31.700 0.052 0.000 0.836 162 G N 1.431 110.282 108.800 0.085 0.000 2.372 162 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.297 162 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.297 162 G C -0.021 174.935 174.900 0.092 0.000 1.005 162 G CA -0.116 45.030 45.100 0.077 0.000 1.173 162 G HN 0.574 nan 8.290 nan 0.000 0.511 163 E N 0.115 120.393 120.200 0.130 0.000 1.893 163 E HA 0.399 4.749 4.350 -0.000 0.000 0.269 163 E C 0.944 177.609 176.600 0.109 0.000 1.129 163 E CA -0.533 55.960 56.400 0.156 0.000 0.904 163 E CB 0.421 30.295 29.700 0.290 0.000 1.077 163 E HN 0.255 nan 8.360 nan 0.000 0.407 164 V N 5.342 125.301 119.914 0.077 0.000 2.427 164 V HA -0.074 4.046 4.120 -0.000 0.000 0.240 164 V C 0.260 176.383 176.094 0.049 0.000 1.128 164 V CA 0.088 62.420 62.300 0.054 0.000 1.262 164 V CB -1.838 30.009 31.823 0.040 0.000 1.277 164 V HN 0.917 nan 8.190 nan 0.000 0.482 165 C N 0.000 119.328 119.300 0.047 0.000 2.653 165 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 165 C CA 0.000 59.036 59.018 0.029 0.000 1.963 165 C CB 0.000 27.752 27.740 0.020 0.000 2.134 165 C HN 0.000 nan 8.230 nan 0.000 0.568