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 1el6_1_C DATA FIRST_RESID 12 DATA SEQUENCE SRLADFLGFR PKTGDIDVMN RQSVGSVTIS QLAKGFYEPN IESAINDVHN DATA SEQUENCE FSIKDVGTII TNKTGVSPEG VSQTDYWAFS GTVTDDSLPP GSPITVLVFG DATA SEQUENCE LPVSATTGMT AIEFVAKVRV ALQEAIASFT AINSYKDHPT DGSKLEVTYL DATA SEQUENCE DNQKHVLSTY STYGITISQE IISESKPGYG TWNLLGAQTV TLDNQQTPTV DATA SEQUENCE FYHFERTA 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.670 174.600 0.117 0.000 1.055 12 S CA 0.000 58.277 58.200 0.128 0.000 1.107 12 S CB 0.000 63.381 63.200 0.302 0.000 0.593 13 R N 0.218 120.802 120.500 0.141 0.000 2.855 13 R HA 0.550 4.891 4.340 0.001 0.000 0.266 13 R C 0.679 177.081 176.300 0.171 0.000 1.034 13 R CA -0.886 55.272 56.100 0.097 0.000 0.944 13 R CB 0.218 30.538 30.300 0.033 0.000 1.219 13 R HN 0.586 nan 8.270 nan 0.000 0.474 14 L N 1.175 122.461 121.223 0.104 0.000 2.083 14 L HA -0.173 4.167 4.340 0.001 0.000 0.209 14 L C 2.317 179.229 176.870 0.070 0.000 1.083 14 L CA 1.881 56.792 54.840 0.118 0.000 0.752 14 L CB -0.450 41.631 42.059 0.037 0.000 0.899 14 L HN 0.829 nan 8.230 nan 0.000 0.433 15 A N -0.218 122.599 122.820 -0.005 0.000 1.958 15 A HA -0.296 4.024 4.320 0.001 0.000 0.221 15 A C 1.906 179.381 177.584 -0.183 0.000 1.178 15 A CA 2.193 54.186 52.037 -0.073 0.000 0.642 15 A CB -0.595 18.361 19.000 -0.072 0.000 0.816 15 A HN 0.420 nan 8.150 nan 0.000 0.453 16 D N -1.328 118.915 120.400 -0.262 0.000 2.263 16 D HA -0.092 4.549 4.640 0.001 0.000 0.208 16 D C 0.615 176.293 176.300 -1.036 0.000 0.971 16 D CA 1.084 54.735 54.000 -0.582 0.000 0.867 16 D CB -0.163 40.185 40.800 -0.754 0.000 0.929 16 D HN 0.590 nan 8.370 nan 0.000 0.492 17 F N -0.052 119.531 119.950 -0.611 0.000 2.654 17 F HA 0.283 4.810 4.527 0.001 0.000 0.303 17 F C 0.519 175.788 175.800 -0.885 0.000 1.099 17 F CA -0.237 57.088 58.000 -1.124 0.000 1.270 17 F CB 0.341 39.028 39.000 -0.522 0.000 1.024 17 F HN -0.301 nan 8.300 nan 0.000 0.548 18 L N 0.402 121.406 121.223 -0.366 0.000 2.296 18 L HA 0.602 4.943 4.340 0.001 0.000 0.286 18 L C 0.844 177.754 176.870 0.066 0.000 1.023 18 L CA -0.923 53.875 54.840 -0.069 0.000 0.812 18 L CB 1.286 43.342 42.059 -0.005 0.000 1.223 18 L HN 0.107 nan 8.230 nan 0.000 0.421 19 G N 1.836 110.779 108.800 0.239 0.000 2.491 19 G HA2 0.277 4.237 3.960 0.001 0.000 0.242 19 G HA3 0.277 4.237 3.960 0.001 0.000 0.242 19 G C -1.275 173.786 174.900 0.267 0.000 1.266 19 G CA 0.010 45.299 45.100 0.316 0.000 0.844 19 G HN 0.402 nan 8.290 nan 0.000 0.571 20 F N 1.570 121.585 119.950 0.108 0.000 2.547 20 F HA 0.552 5.080 4.527 0.001 0.000 0.316 20 F C 0.189 176.025 175.800 0.059 0.000 1.121 20 F CA -1.454 56.584 58.000 0.063 0.000 0.911 20 F CB 1.959 40.986 39.000 0.045 0.000 1.179 20 F HN 0.447 nan 8.300 nan 0.000 0.443 21 R N 7.784 127.840 120.500 -0.740 0.000 2.205 21 R HA 0.399 4.740 4.340 0.001 0.000 0.342 21 R C -2.475 173.418 176.300 -0.679 0.000 1.058 21 R CA -1.706 54.090 56.100 -0.507 0.000 0.904 21 R CB 0.461 30.553 30.300 -0.345 0.000 1.089 21 R HN 0.420 nan 8.270 nan 0.000 0.471 22 P HA -0.006 nan 4.420 nan 0.000 0.272 22 P C -1.158 176.118 177.300 -0.040 0.000 1.223 22 P CA -0.188 62.897 63.100 -0.025 0.000 0.784 22 P CB 0.772 32.534 31.700 0.103 0.000 0.923 23 K N 1.294 121.727 120.400 0.055 0.000 2.368 23 K HA 0.116 4.436 4.320 0.001 0.000 0.282 23 K C -0.266 176.354 176.600 0.034 0.000 1.035 23 K CA -0.144 56.167 56.287 0.041 0.000 0.973 23 K CB -0.025 32.529 32.500 0.090 0.000 0.957 23 K HN 0.366 nan 8.250 nan 0.000 0.474 24 T N 3.057 117.619 114.554 0.013 0.000 2.867 24 T HA 0.118 4.468 4.350 0.001 0.000 0.297 24 T C 1.016 175.729 174.700 0.021 0.000 0.989 24 T CA 1.003 63.110 62.100 0.012 0.000 1.159 24 T CB 0.493 69.362 68.868 0.003 0.000 0.928 24 T HN 0.884 nan 8.240 nan 0.000 0.538 25 G N 3.247 112.060 108.800 0.022 0.000 2.155 25 G HA2 -0.248 3.712 3.960 0.001 0.000 0.257 25 G HA3 -0.248 3.712 3.960 0.001 0.000 0.257 25 G C -0.071 174.847 174.900 0.030 0.000 0.983 25 G CA 0.133 45.247 45.100 0.022 0.000 0.676 25 G HN 0.855 nan 8.290 nan 0.000 0.528 26 D N 0.513 120.940 120.400 0.045 0.000 2.343 26 D HA 0.424 5.065 4.640 0.001 0.000 0.255 26 D C 1.495 177.832 176.300 0.062 0.000 1.187 26 D CA -0.046 53.990 54.000 0.060 0.000 0.875 26 D CB 0.036 40.892 40.800 0.094 0.000 1.136 26 D HN 0.701 nan 8.370 nan 0.000 0.469 27 I N -0.167 120.431 120.570 0.047 0.000 3.621 27 I HA 0.320 4.491 4.170 0.001 0.000 0.325 27 I C 0.185 176.325 176.117 0.038 0.000 1.554 27 I CA -0.526 60.801 61.300 0.045 0.000 1.053 27 I CB 0.732 38.747 38.000 0.025 0.000 1.302 27 I HN 0.013 nan 8.210 nan 0.000 0.518 28 D N 1.797 122.225 120.400 0.047 0.000 2.309 28 D HA -0.010 4.630 4.640 0.001 0.000 0.212 28 D C 0.977 177.321 176.300 0.074 0.000 0.968 28 D CA 0.989 54.970 54.000 -0.033 0.000 0.882 28 D CB 0.294 41.027 40.800 -0.113 0.000 0.918 28 D HN 0.259 nan 8.370 nan 0.000 0.503 29 V N 2.698 122.740 119.914 0.213 0.000 2.372 29 V HA 0.028 4.149 4.120 0.001 0.000 0.261 29 V C 0.804 176.971 176.094 0.121 0.000 1.055 29 V CA -0.182 62.268 62.300 0.250 0.000 0.930 29 V CB 0.768 32.702 31.823 0.186 0.000 1.031 29 V HN 0.174 nan 8.190 nan 0.000 0.479 30 M N 4.139 123.801 119.600 0.104 0.000 2.503 30 M HA -0.236 4.245 4.480 0.001 0.000 0.199 30 M C 0.915 177.232 176.300 0.028 0.000 0.466 30 M CA 0.612 55.943 55.300 0.053 0.000 0.510 30 M CB -1.905 30.723 32.600 0.046 0.000 1.858 30 M HN 0.988 nan 8.290 nan 0.000 0.799 31 N N -1.239 117.472 118.700 0.017 0.000 2.708 31 N HA -0.227 4.514 4.740 0.001 0.000 0.251 31 N C 0.801 176.321 175.510 0.017 0.000 1.123 31 N CA 1.371 54.424 53.050 0.006 0.000 0.739 31 N CB -0.473 38.013 38.487 -0.002 0.000 1.113 31 N HN 0.588 nan 8.380 nan 0.000 0.561 32 R N 0.057 120.575 120.500 0.030 0.000 2.444 32 R HA 0.154 4.494 4.340 0.001 0.000 0.201 32 R C 1.086 177.409 176.300 0.038 0.000 0.861 32 R CA 0.869 56.987 56.100 0.030 0.000 1.034 32 R CB 0.527 30.844 30.300 0.028 0.000 1.347 32 R HN 0.683 nan 8.270 nan 0.000 0.659 33 Q N -0.654 119.179 119.800 0.054 0.000 2.626 33 Q HA 0.538 4.878 4.340 0.001 0.000 0.300 33 Q C -1.067 174.988 176.000 0.090 0.000 0.988 33 Q CA -0.775 55.066 55.803 0.063 0.000 0.761 33 Q CB 1.546 30.317 28.738 0.056 0.000 1.494 33 Q HN -0.221 nan 8.270 nan 0.000 0.439 34 S N 0.326 116.083 115.700 0.096 0.000 2.603 34 S HA 0.268 4.738 4.470 0.001 0.000 0.268 34 S C 0.127 174.819 174.600 0.153 0.000 1.317 34 S CA -0.765 57.513 58.200 0.131 0.000 1.012 34 S CB 1.090 64.366 63.200 0.127 0.000 0.926 34 S HN 0.401 nan 8.310 nan 0.000 0.539 35 V N 2.246 122.276 119.914 0.192 0.000 2.599 35 V HA 0.385 4.505 4.120 0.001 0.000 0.300 35 V C 1.424 177.593 176.094 0.125 0.000 1.034 35 V CA 1.666 64.042 62.300 0.126 0.000 1.115 35 V CB -0.039 31.867 31.823 0.139 0.000 0.934 35 V HN 1.280 nan 8.190 nan 0.000 0.485 36 G N 3.768 112.561 108.800 -0.012 0.000 2.194 36 G HA2 -0.232 3.729 3.960 0.001 0.000 0.236 36 G HA3 -0.232 3.729 3.960 0.001 0.000 0.236 36 G C 0.411 175.378 174.900 0.111 0.000 0.987 36 G CA 0.089 45.199 45.100 0.016 0.000 0.635 36 G HN 0.746 nan 8.290 nan 0.000 0.520 37 S N -0.167 115.590 115.700 0.094 0.000 2.563 37 S HA 0.341 4.811 4.470 0.001 0.000 0.284 37 S C 0.914 175.544 174.600 0.049 0.000 1.331 37 S CA 0.254 58.501 58.200 0.080 0.000 1.047 37 S CB 1.816 65.053 63.200 0.062 0.000 0.859 37 S HN 1.169 nan 8.310 nan 0.000 0.514 38 V N 3.875 123.819 119.914 0.050 0.000 2.788 38 V HA 0.288 4.408 4.120 0.001 0.000 0.307 38 V C 0.730 176.821 176.094 -0.006 0.000 1.069 38 V CA 0.716 63.032 62.300 0.027 0.000 1.173 38 V CB 0.703 32.535 31.823 0.015 0.000 0.925 38 V HN 1.094 nan 8.190 nan 0.000 0.492 39 T N 3.462 117.997 114.554 -0.032 0.000 2.910 39 T HA 0.387 4.737 4.350 0.001 0.000 0.287 39 T C 0.865 175.525 174.700 -0.067 0.000 1.050 39 T CA -0.165 61.908 62.100 -0.045 0.000 1.011 39 T CB 1.284 70.119 68.868 -0.054 0.000 1.195 39 T HN 0.476 nan 8.240 nan 0.000 0.540 40 I N 1.128 121.662 120.570 -0.060 0.000 2.423 40 I HA -0.076 4.094 4.170 0.001 0.000 0.254 40 I C 2.392 178.459 176.117 -0.083 0.000 1.151 40 I CA 1.517 62.776 61.300 -0.067 0.000 1.421 40 I CB -0.695 37.278 38.000 -0.045 0.000 1.079 40 I HN 0.757 nan 8.210 nan 0.000 0.431 41 S N -0.085 115.565 115.700 -0.083 0.000 2.382 41 S HA -0.221 4.249 4.470 0.001 0.000 0.228 41 S C 1.847 176.368 174.600 -0.131 0.000 1.027 41 S CA 1.413 59.557 58.200 -0.094 0.000 0.991 41 S CB -0.200 62.944 63.200 -0.093 0.000 0.823 41 S HN 0.534 nan 8.310 nan 0.000 0.469 42 Q N 0.834 120.545 119.800 -0.147 0.000 2.137 42 Q HA 0.217 4.557 4.340 0.001 0.000 0.198 42 Q C 2.121 177.998 176.000 -0.206 0.000 0.960 42 Q CA 0.682 56.374 55.803 -0.185 0.000 0.847 42 Q CB -0.355 28.326 28.738 -0.096 0.000 0.915 42 Q HN 0.422 nan 8.270 nan 0.000 0.448 43 L N -0.012 121.062 121.223 -0.249 0.000 2.042 43 L HA -0.185 4.155 4.340 0.001 0.000 0.210 43 L C 2.217 178.932 176.870 -0.257 0.000 1.076 43 L CA 1.155 55.747 54.840 -0.413 0.000 0.749 43 L CB -0.675 41.205 42.059 -0.298 0.000 0.893 43 L HN 0.226 nan 8.230 nan 0.000 0.432 44 A N -0.300 122.439 122.820 -0.136 0.000 2.125 44 A HA -0.156 4.164 4.320 0.001 0.000 0.219 44 A C 2.029 179.600 177.584 -0.021 0.000 1.156 44 A CA 1.334 53.334 52.037 -0.061 0.000 0.671 44 A CB -0.236 18.737 19.000 -0.044 0.000 0.794 44 A HN 0.384 nan 8.150 nan 0.000 0.459 45 K N -1.788 118.593 120.400 -0.032 0.000 2.373 45 K HA 0.313 4.633 4.320 0.001 0.000 0.202 45 K C 0.814 177.530 176.600 0.194 0.000 1.025 45 K CA 0.396 56.733 56.287 0.084 0.000 1.115 45 K CB 0.414 32.944 32.500 0.050 0.000 0.858 45 K HN 0.544 nan 8.250 nan 0.000 0.525 46 G N 1.646 110.492 108.800 0.077 0.000 2.141 46 G HA2 -0.275 3.686 3.960 0.001 0.000 0.242 46 G HA3 -0.275 3.686 3.960 0.001 0.000 0.242 46 G C -0.407 174.660 174.900 0.278 0.000 0.982 46 G CA -0.361 44.858 45.100 0.197 0.000 0.662 46 G HN 0.281 nan 8.290 nan 0.000 0.527 47 F N 0.726 120.604 119.950 -0.121 0.000 2.444 47 F HA 0.712 5.239 4.527 0.001 0.000 0.342 47 F C 0.618 176.285 175.800 -0.222 0.000 1.121 47 F CA -1.541 56.443 58.000 -0.027 0.000 0.997 47 F CB 1.117 40.038 39.000 -0.132 0.000 1.130 47 F HN 0.001 nan 8.300 nan 0.000 0.454 48 Y N 2.202 122.247 120.300 -0.426 0.000 2.531 48 Y HA 0.310 4.861 4.550 0.001 0.000 0.249 48 Y C 0.217 175.934 175.900 -0.305 0.000 1.168 48 Y CA -0.365 57.576 58.100 -0.265 0.000 1.226 48 Y CB -0.022 38.332 38.460 -0.176 0.000 1.177 48 Y HN 0.428 nan 8.280 nan 0.000 0.527 49 E N 0.424 120.358 120.200 -0.444 0.000 2.264 49 E HA 0.355 4.706 4.350 0.001 0.000 0.260 49 E C -2.658 173.989 176.600 0.078 0.000 0.961 49 E CA -2.496 53.789 56.400 -0.193 0.000 0.834 49 E CB 0.907 30.441 29.700 -0.277 0.000 1.230 49 E HN -0.159 nan 8.360 nan 0.000 0.412 50 P HA -0.016 nan 4.420 nan 0.000 0.267 50 P C -1.257 176.235 177.300 0.320 0.000 1.200 50 P CA 0.270 63.493 63.100 0.205 0.000 0.772 50 P CB 0.325 32.142 31.700 0.194 0.000 0.855 51 N N 0.048 118.914 118.700 0.277 0.000 2.708 51 N HA 0.322 5.063 4.740 0.001 0.000 0.257 51 N C 0.358 175.908 175.510 0.067 0.000 1.373 51 N CA -0.850 52.338 53.050 0.231 0.000 0.843 51 N CB 0.372 38.953 38.487 0.156 0.000 1.503 51 N HN 0.031 nan 8.380 nan 0.000 0.504 52 I N -0.648 119.939 120.570 0.028 0.000 2.163 52 I HA -0.240 3.930 4.170 0.001 0.000 0.243 52 I C 2.297 178.313 176.117 -0.168 0.000 1.085 52 I CA 1.694 62.938 61.300 -0.095 0.000 1.347 52 I CB -0.307 37.677 38.000 -0.027 0.000 1.044 52 I HN 0.780 nan 8.210 nan 0.000 0.408 53 E N 1.065 121.182 120.200 -0.139 0.000 2.049 53 E HA -0.267 4.084 4.350 0.001 0.000 0.198 53 E C 2.262 178.771 176.600 -0.153 0.000 1.007 53 E CA 2.175 58.489 56.400 -0.142 0.000 0.809 53 E CB -0.273 29.334 29.700 -0.155 0.000 0.749 53 E HN 0.286 nan 8.360 nan 0.000 0.450 54 S N -0.786 114.827 115.700 -0.144 0.000 2.356 54 S HA -0.147 4.324 4.470 0.001 0.000 0.223 54 S C 2.059 176.531 174.600 -0.214 0.000 1.032 54 S CA 1.536 59.651 58.200 -0.142 0.000 1.005 54 S CB -0.671 62.479 63.200 -0.083 0.000 0.867 54 S HN 0.469 nan 8.310 nan 0.000 0.449 55 A N 1.568 124.198 122.820 -0.316 0.000 1.883 55 A HA -0.060 4.261 4.320 0.001 0.000 0.217 55 A C 2.163 179.509 177.584 -0.397 0.000 1.186 55 A CA 1.778 53.507 52.037 -0.513 0.000 0.624 55 A CB -0.904 17.407 19.000 -1.148 0.000 0.822 55 A HN 0.643 nan 8.150 nan 0.000 0.444 56 I N -0.148 120.234 120.570 -0.313 0.000 2.252 56 I HA -0.242 3.929 4.170 0.001 0.000 0.245 56 I C 2.074 178.087 176.117 -0.172 0.000 1.102 56 I CA 1.124 62.293 61.300 -0.219 0.000 1.385 56 I CB -0.502 37.399 38.000 -0.164 0.000 1.064 56 I HN 0.307 nan 8.210 nan 0.000 0.414 57 N N 0.933 119.537 118.700 -0.160 0.000 2.166 57 N HA -0.179 4.562 4.740 0.001 0.000 0.186 57 N C 1.423 176.793 175.510 -0.233 0.000 1.019 57 N CA 1.347 54.323 53.050 -0.124 0.000 0.856 57 N CB -0.403 38.012 38.487 -0.120 0.000 0.993 57 N HN 0.353 nan 8.380 nan 0.000 0.426 58 D N 0.378 120.575 120.400 -0.338 0.000 2.097 58 D HA -0.067 4.573 4.640 0.001 0.000 0.197 58 D C 2.065 177.755 176.300 -1.017 0.000 0.984 58 D CA 0.675 54.318 54.000 -0.594 0.000 0.826 58 D CB -0.262 40.225 40.800 -0.522 0.000 0.973 58 D HN 0.017 nan 8.370 nan 0.000 0.460 59 V N 0.833 120.330 119.914 -0.695 0.000 2.490 59 V HA -0.235 3.886 4.120 0.001 0.000 0.250 59 V C 2.356 178.311 176.094 -0.231 0.000 1.061 59 V CA 1.638 63.635 62.300 -0.505 0.000 1.064 59 V CB -0.743 30.962 31.823 -0.197 0.000 0.670 59 V HN 0.377 nan 8.190 nan 0.000 0.461 60 H N 0.329 119.224 119.070 -0.292 0.000 2.352 60 H HA -0.177 4.380 4.556 0.001 0.000 0.299 60 H C 2.262 177.486 175.328 -0.174 0.000 1.097 60 H CA 1.503 57.434 56.048 -0.195 0.000 1.311 60 H CB 0.214 29.871 29.762 -0.174 0.000 1.377 60 H HN 0.352 nan 8.280 nan 0.000 0.504 61 N N 0.223 118.782 118.700 -0.235 0.000 2.381 61 N HA -0.119 4.621 4.740 0.001 0.000 0.182 61 N C 1.520 177.077 175.510 0.079 0.000 1.025 61 N CA 0.930 53.867 53.050 -0.189 0.000 0.888 61 N CB -0.185 38.181 38.487 -0.201 0.000 0.965 61 N HN 0.477 nan 8.380 nan 0.000 0.438 62 F N 0.448 120.383 119.950 -0.026 0.000 2.270 62 F HA -0.037 4.491 4.527 0.001 0.000 0.295 62 F C 2.461 178.263 175.800 0.002 0.000 1.087 62 F CA 0.346 58.341 58.000 -0.008 0.000 1.365 62 F CB 0.029 39.030 39.000 0.001 0.000 1.056 62 F HN 0.044 nan 8.300 nan 0.000 0.506 63 S N -0.114 115.698 115.700 0.186 0.000 2.496 63 S HA 0.059 4.530 4.470 0.001 0.000 0.224 63 S C 0.614 175.200 174.600 -0.022 0.000 0.996 63 S CA 0.188 58.443 58.200 0.092 0.000 0.927 63 S CB -0.331 62.901 63.200 0.052 0.000 0.774 63 S HN 0.010 nan 8.310 nan 0.000 0.524 64 I N 3.342 123.868 120.570 -0.074 0.000 2.297 64 I HA 0.387 4.557 4.170 0.001 0.000 0.291 64 I C -0.030 176.111 176.117 0.040 0.000 1.033 64 I CA -0.479 60.692 61.300 -0.216 0.000 1.253 64 I CB 0.768 38.644 38.000 -0.208 0.000 1.396 64 I HN 0.093 nan 8.210 nan 0.000 0.476 65 K N 4.599 125.147 120.400 0.246 0.000 2.185 65 K HA 0.232 4.552 4.320 0.001 0.000 0.271 65 K C -0.244 176.462 176.600 0.176 0.000 1.013 65 K CA -0.748 55.687 56.287 0.246 0.000 0.943 65 K CB 1.091 33.806 32.500 0.358 0.000 0.998 65 K HN 0.386 nan 8.250 nan 0.000 0.468 66 D N 0.790 121.246 120.400 0.094 0.000 2.390 66 D HA -0.033 4.607 4.640 0.001 0.000 0.236 66 D C 0.189 176.481 176.300 -0.014 0.000 1.189 66 D CA -0.078 53.943 54.000 0.034 0.000 0.887 66 D CB 0.538 41.350 40.800 0.020 0.000 1.198 66 D HN 0.017 nan 8.370 nan 0.000 0.444 67 V N 1.027 120.910 119.914 -0.051 0.000 2.673 67 V HA 0.355 4.476 4.120 0.001 0.000 0.303 67 V C 1.601 177.641 176.094 -0.090 0.000 1.046 67 V CA 1.431 63.662 62.300 -0.115 0.000 1.126 67 V CB 0.652 32.420 31.823 -0.091 0.000 0.934 67 V HN 0.942 nan 8.190 nan 0.000 0.487 68 G N 3.494 112.220 108.800 -0.123 0.000 2.213 68 G HA2 -0.214 3.746 3.960 0.001 0.000 0.226 68 G HA3 -0.214 3.746 3.960 0.001 0.000 0.226 68 G C 0.345 175.234 174.900 -0.018 0.000 0.992 68 G CA 0.022 45.086 45.100 -0.060 0.000 0.632 68 G HN 0.749 nan 8.290 nan 0.000 0.511 69 T N 2.645 117.192 114.554 -0.011 0.000 2.926 69 T HA 0.520 4.871 4.350 0.001 0.000 0.307 69 T C 0.475 175.310 174.700 0.225 0.000 1.059 69 T CA 0.270 62.433 62.100 0.105 0.000 1.122 69 T CB 1.246 70.223 68.868 0.182 0.000 0.972 69 T HN 0.211 nan 8.240 nan 0.000 0.545 70 I N 3.598 124.315 120.570 0.245 0.000 2.377 70 I HA 0.383 4.553 4.170 0.001 0.000 0.293 70 I C -0.163 176.152 176.117 0.331 0.000 0.987 70 I CA -0.796 60.688 61.300 0.307 0.000 1.185 70 I CB 1.386 39.474 38.000 0.147 0.000 1.341 70 I HN 0.424 nan 8.210 nan 0.000 0.455 71 I N 5.114 125.914 120.570 0.383 0.000 2.404 71 I HA 0.367 4.538 4.170 0.001 0.000 0.293 71 I C 0.200 176.483 176.117 0.277 0.000 0.992 71 I CA -0.295 61.100 61.300 0.158 0.000 1.149 71 I CB 2.008 39.853 38.000 -0.258 0.000 1.315 71 I HN 0.478 nan 8.210 nan 0.000 0.446 72 T N 6.644 121.330 114.554 0.221 0.000 2.824 72 T HA 0.585 4.936 4.350 0.001 0.000 0.282 72 T C -0.336 174.492 174.700 0.213 0.000 0.993 72 T CA -0.735 61.542 62.100 0.295 0.000 0.967 72 T CB 1.674 70.715 68.868 0.287 0.000 0.960 72 T HN 0.753 nan 8.240 nan 0.000 0.441 73 N N 0.709 119.581 118.700 0.286 0.000 2.774 73 N HA 0.446 5.187 4.740 0.001 0.000 0.264 73 N C -0.520 175.195 175.510 0.341 0.000 1.415 73 N CA -1.083 52.107 53.050 0.235 0.000 0.815 73 N CB 1.284 39.824 38.487 0.087 0.000 1.514 73 N HN 0.289 nan 8.380 nan 0.000 0.523 74 K N -1.173 119.371 120.400 0.239 0.000 2.387 74 K HA 0.144 4.465 4.320 0.001 0.000 0.203 74 K C 0.401 177.112 176.600 0.186 0.000 1.030 74 K CA 0.496 56.921 56.287 0.230 0.000 1.099 74 K CB 0.430 32.969 32.500 0.065 0.000 0.863 74 K HN 0.791 nan 8.250 nan 0.000 0.529 75 T N -3.797 110.795 114.554 0.063 0.000 3.023 75 T HA 0.150 4.501 4.350 0.001 0.000 0.249 75 T C 1.566 176.068 174.700 -0.330 0.000 1.050 75 T CA 0.687 62.733 62.100 -0.089 0.000 1.088 75 T CB 0.446 69.267 68.868 -0.079 0.000 0.946 75 T HN 0.213 nan 8.240 nan 0.000 0.480 76 G N 0.993 109.549 108.800 -0.407 0.000 2.176 76 G HA2 -0.226 3.734 3.960 0.001 0.000 0.253 76 G HA3 -0.226 3.734 3.960 0.001 0.000 0.253 76 G C 0.082 174.961 174.900 -0.034 0.000 0.979 76 G CA -0.015 44.755 45.100 -0.549 0.000 0.641 76 G HN 0.743 nan 8.290 nan 0.000 0.530 77 V N 1.574 121.414 119.914 -0.123 0.000 2.555 77 V HA 0.530 4.650 4.120 0.001 0.000 0.286 77 V C 1.339 177.198 176.094 -0.393 0.000 1.044 77 V CA 0.472 62.673 62.300 -0.166 0.000 1.026 77 V CB 1.525 33.246 31.823 -0.170 0.000 0.981 77 V HN 0.615 nan 8.190 nan 0.000 0.480 78 S N 5.896 121.404 115.700 -0.320 0.000 2.549 78 S HA 0.153 4.623 4.470 0.001 0.000 0.286 78 S C -1.326 172.926 174.600 -0.579 0.000 1.314 78 S CA -0.808 57.082 58.200 -0.516 0.000 1.062 78 S CB 0.865 63.994 63.200 -0.119 0.000 0.865 78 S HN 0.647 nan 8.310 nan 0.000 0.498 79 P HA 0.040 nan 4.420 nan 0.000 0.233 79 P C -0.201 176.754 177.300 -0.575 0.000 1.167 79 P CA 0.426 63.035 63.100 -0.817 0.000 0.770 79 P CB 0.054 30.925 31.700 -1.382 0.000 0.837 80 E N 0.159 120.149 120.200 -0.350 0.000 2.467 80 E HA 0.199 4.549 4.350 0.001 0.000 0.264 80 E C 1.032 177.578 176.600 -0.091 0.000 1.020 80 E CA -0.122 56.218 56.400 -0.100 0.000 0.945 80 E CB 0.161 29.884 29.700 0.039 0.000 0.942 80 E HN 0.092 nan 8.360 nan 0.000 0.449 81 G N 0.750 109.542 108.800 -0.014 0.000 2.572 81 G HA2 0.392 4.352 3.960 0.001 0.000 0.261 81 G HA3 0.392 4.352 3.960 0.001 0.000 0.261 81 G C -0.790 174.118 174.900 0.013 0.000 1.197 81 G CA -0.505 44.598 45.100 0.004 0.000 0.870 81 G HN 0.302 nan 8.290 nan 0.000 0.548 82 V N 0.353 120.274 119.914 0.011 0.000 2.577 82 V HA 0.361 4.482 4.120 0.001 0.000 0.303 82 V C 0.163 176.281 176.094 0.040 0.000 1.042 82 V CA -0.797 61.513 62.300 0.017 0.000 0.872 82 V CB 1.692 33.512 31.823 -0.004 0.000 0.998 82 V HN 0.796 nan 8.190 nan 0.000 0.423 83 S N 3.042 118.777 115.700 0.058 0.000 2.592 83 S HA 0.290 4.760 4.470 0.001 0.000 0.271 83 S C -0.089 174.572 174.600 0.101 0.000 1.326 83 S CA -0.281 57.980 58.200 0.101 0.000 1.024 83 S CB 0.999 64.266 63.200 0.111 0.000 0.921 83 S HN 0.803 nan 8.310 nan 0.000 0.527 84 Q N 1.040 120.955 119.800 0.192 0.000 2.354 84 Q HA 0.346 4.687 4.340 0.001 0.000 0.244 84 Q C -0.641 175.440 176.000 0.134 0.000 0.969 84 Q CA -0.304 55.616 55.803 0.196 0.000 0.885 84 Q CB 0.629 29.550 28.738 0.305 0.000 1.241 84 Q HN 0.752 nan 8.270 nan 0.000 0.461 85 T N 0.441 115.019 114.554 0.040 0.000 2.879 85 T HA 0.488 4.838 4.350 0.001 0.000 0.290 85 T C -1.027 173.636 174.700 -0.062 0.000 0.993 85 T CA -0.981 61.064 62.100 -0.092 0.000 0.975 85 T CB 1.484 70.273 68.868 -0.131 0.000 0.981 85 T HN 0.482 nan 8.240 nan 0.000 0.439 86 D N 0.936 121.309 120.400 -0.047 0.000 2.621 86 D HA 0.423 5.063 4.640 0.001 0.000 0.255 86 D C -1.016 175.344 176.300 0.100 0.000 1.122 86 D CA -0.612 53.443 54.000 0.092 0.000 1.096 86 D CB 1.341 42.375 40.800 0.390 0.000 1.282 86 D HN 0.661 nan 8.370 nan 0.000 0.619 87 Y N -0.212 120.273 120.300 0.308 0.000 2.338 87 Y HA 0.230 4.781 4.550 0.001 0.000 0.333 87 Y C -0.562 175.654 175.900 0.526 0.000 0.968 87 Y CA -1.100 57.199 58.100 0.331 0.000 1.123 87 Y CB 1.533 40.160 38.460 0.278 0.000 1.165 87 Y HN 0.137 nan 8.280 nan 0.000 0.452 88 W N 3.820 125.361 121.300 0.401 0.000 2.308 88 W HA 0.605 5.265 4.660 0.001 0.000 0.311 88 W C -0.231 176.413 176.519 0.209 0.000 1.088 88 W CA -1.289 56.251 57.345 0.324 0.000 1.309 88 W CB 0.765 30.514 29.460 0.481 0.000 1.229 88 W HN 0.460 nan 8.180 nan 0.000 0.427 89 A N 4.417 127.315 122.820 0.129 0.000 2.301 89 A HA 0.869 5.189 4.320 0.001 0.000 0.312 89 A C -1.428 175.997 177.584 -0.264 0.000 1.182 89 A CA -0.293 51.774 52.037 0.050 0.000 0.826 89 A CB 0.433 19.445 19.000 0.020 0.000 1.134 89 A HN 0.361 nan 8.150 nan 0.000 0.501 90 F N 0.918 120.891 119.950 0.037 0.000 2.565 90 F HA 0.658 5.186 4.527 0.001 0.000 0.313 90 F C 0.557 176.356 175.800 -0.001 0.000 1.091 90 F CA -0.268 57.748 58.000 0.026 0.000 0.915 90 F CB 2.569 41.653 39.000 0.140 0.000 1.208 90 F HN 0.676 nan 8.300 nan 0.000 0.453 91 S N 0.713 116.482 115.700 0.114 0.000 2.579 91 S HA 0.965 5.436 4.470 0.001 0.000 0.272 91 S C -0.423 174.178 174.600 0.002 0.000 1.141 91 S CA -0.326 57.901 58.200 0.045 0.000 0.843 91 S CB 1.741 64.940 63.200 -0.002 0.000 1.122 91 S HN 1.943 nan 8.310 nan 0.000 0.468 92 G N 0.541 109.337 108.800 -0.007 0.000 2.610 92 G HA2 0.219 4.180 3.960 0.001 0.000 0.304 92 G HA3 0.219 4.180 3.960 0.001 0.000 0.304 92 G C -0.719 174.160 174.900 -0.035 0.000 1.309 92 G CA -0.368 44.713 45.100 -0.032 0.000 0.906 92 G HN 1.466 nan 8.290 nan 0.000 0.521 93 T N -0.083 114.440 114.554 -0.052 0.000 2.861 93 T HA 0.552 4.902 4.350 0.001 0.000 0.287 93 T C 0.301 174.954 174.700 -0.079 0.000 1.003 93 T CA -0.240 61.829 62.100 -0.051 0.000 0.977 93 T CB 1.986 70.837 68.868 -0.029 0.000 0.996 93 T HN 1.192 nan 8.240 nan 0.000 0.448 94 V N 4.737 124.592 119.914 -0.098 0.000 2.452 94 V HA 0.240 4.360 4.120 0.001 0.000 0.286 94 V C 1.051 177.129 176.094 -0.027 0.000 0.995 94 V CA 0.293 62.533 62.300 -0.100 0.000 1.116 94 V CB -0.812 30.959 31.823 -0.086 0.000 0.954 94 V HN 1.116 nan 8.190 nan 0.000 0.473 95 T N 0.793 115.342 114.554 -0.008 0.000 2.916 95 T HA 0.726 5.077 4.350 0.001 0.000 0.292 95 T C -0.806 173.890 174.700 -0.007 0.000 1.064 95 T CA -0.761 61.333 62.100 -0.011 0.000 1.011 95 T CB 2.536 71.380 68.868 -0.039 0.000 1.152 95 T HN 0.525 nan 8.240 nan 0.000 0.510 96 D N -0.118 120.265 120.400 -0.028 0.000 2.926 96 D HA 0.134 4.775 4.640 0.001 0.000 0.234 96 D C -0.014 176.263 176.300 -0.038 0.000 1.434 96 D CA -0.334 53.633 54.000 -0.055 0.000 0.951 96 D CB 0.069 40.879 40.800 0.017 0.000 1.500 96 D HN 0.516 nan 8.370 nan 0.000 0.558 97 D N -0.062 120.308 120.400 -0.051 0.000 2.354 97 D HA -0.127 4.513 4.640 0.001 0.000 0.216 97 D C 1.712 177.994 176.300 -0.030 0.000 0.970 97 D CA 1.052 55.031 54.000 -0.036 0.000 0.905 97 D CB 0.231 41.007 40.800 -0.039 0.000 0.903 97 D HN 0.431 nan 8.370 nan 0.000 0.508 98 S N -0.684 114.994 115.700 -0.037 0.000 2.562 98 S HA 0.080 4.551 4.470 0.001 0.000 0.221 98 S C 0.864 175.458 174.600 -0.010 0.000 0.975 98 S CA -0.097 58.087 58.200 -0.027 0.000 0.918 98 S CB 0.237 63.415 63.200 -0.036 0.000 0.772 98 S HN 0.101 nan 8.310 nan 0.000 0.531 99 L N 1.269 122.490 121.223 -0.004 0.000 2.327 99 L HA 0.602 4.942 4.340 0.001 0.000 0.258 99 L C -2.507 174.367 176.870 0.007 0.000 1.024 99 L CA -2.811 52.035 54.840 0.009 0.000 0.825 99 L CB 1.940 44.014 42.059 0.025 0.000 1.386 99 L HN -0.079 nan 8.230 nan 0.000 0.417 100 P HA 0.208 nan 4.420 nan 0.000 0.274 100 P C -2.753 174.554 177.300 0.011 0.000 1.246 100 P CA -1.494 61.610 63.100 0.008 0.000 0.795 100 P CB -0.163 31.542 31.700 0.008 0.000 1.006 101 P HA 0.018 nan 4.420 nan 0.000 0.268 101 P C 0.838 178.146 177.300 0.013 0.000 1.204 101 P CA 0.904 64.009 63.100 0.010 0.000 0.768 101 P CB 0.066 31.770 31.700 0.006 0.000 0.842 102 G N 2.012 110.821 108.800 0.016 0.000 2.176 102 G HA2 -0.238 3.722 3.960 0.001 0.000 0.253 102 G HA3 -0.238 3.722 3.960 0.001 0.000 0.253 102 G C 0.284 175.197 174.900 0.022 0.000 0.979 102 G CA 0.033 45.144 45.100 0.018 0.000 0.641 102 G HN 0.604 nan 8.290 nan 0.000 0.530 103 S N 3.445 119.161 115.700 0.026 0.000 2.515 103 S HA 0.403 4.874 4.470 0.001 0.000 0.285 103 S C -1.553 173.069 174.600 0.037 0.000 1.265 103 S CA -0.045 58.173 58.200 0.030 0.000 1.079 103 S CB 1.198 64.419 63.200 0.035 0.000 0.877 103 S HN 0.477 nan 8.310 nan 0.000 0.493 104 P HA 0.246 nan 4.420 nan 0.000 0.271 104 P C -0.394 176.925 177.300 0.031 0.000 1.220 104 P CA -0.175 62.941 63.100 0.027 0.000 0.768 104 P CB 0.249 31.961 31.700 0.019 0.000 0.848 105 I N -0.715 119.867 120.570 0.020 0.000 3.145 105 I HA 0.606 4.776 4.170 0.001 0.000 0.313 105 I C -0.830 175.247 176.117 -0.066 0.000 1.122 105 I CA -1.066 60.231 61.300 -0.004 0.000 0.987 105 I CB 2.325 40.337 38.000 0.019 0.000 1.236 105 I HN 0.002 nan 8.210 nan 0.000 0.453 106 T N 2.662 117.140 114.554 -0.127 0.000 2.772 106 T HA 0.563 4.913 4.350 0.001 0.000 0.288 106 T C -0.413 174.125 174.700 -0.270 0.000 0.994 106 T CA -0.383 61.642 62.100 -0.124 0.000 0.951 106 T CB 1.368 70.200 68.868 -0.060 0.000 0.933 106 T HN 0.388 nan 8.240 nan 0.000 0.447 107 V N 5.218 125.034 119.914 -0.163 0.000 2.417 107 V HA 0.435 4.556 4.120 0.001 0.000 0.291 107 V C -0.109 176.009 176.094 0.041 0.000 1.024 107 V CA -0.929 61.279 62.300 -0.153 0.000 0.861 107 V CB 1.594 33.422 31.823 0.010 0.000 0.985 107 V HN 0.757 nan 8.190 nan 0.000 0.436 108 L N 5.310 126.563 121.223 0.050 0.000 2.260 108 L HA 0.466 4.807 4.340 0.001 0.000 0.289 108 L C -0.485 176.488 176.870 0.171 0.000 1.057 108 L CA -0.486 54.412 54.840 0.097 0.000 0.811 108 L CB 1.433 43.526 42.059 0.056 0.000 1.184 108 L HN 0.387 nan 8.230 nan 0.000 0.429 109 V N 4.918 124.933 119.914 0.168 0.000 2.311 109 V HA 0.242 4.363 4.120 0.001 0.000 0.275 109 V C 0.332 176.455 176.094 0.048 0.000 1.022 109 V CA -0.371 61.991 62.300 0.104 0.000 0.830 109 V CB 0.169 32.138 31.823 0.243 0.000 1.012 109 V HN 0.723 nan 8.190 nan 0.000 0.452 110 F N 3.978 123.944 119.950 0.026 0.000 3.067 110 F HA -0.274 4.253 4.527 0.001 0.000 0.279 110 F C 1.683 177.453 175.800 -0.051 0.000 0.945 110 F CA 0.678 58.597 58.000 -0.135 0.000 0.948 110 F CB -1.211 37.543 39.000 -0.410 0.000 0.898 110 F HN 0.841 nan 8.300 nan 0.000 0.746 111 G N -0.477 108.393 108.800 0.115 0.000 2.225 111 G HA2 -0.336 3.624 3.960 0.001 0.000 0.254 111 G HA3 -0.336 3.624 3.960 0.001 0.000 0.254 111 G C 0.153 175.117 174.900 0.106 0.000 0.988 111 G CA 0.083 45.234 45.100 0.084 0.000 0.625 111 G HN 0.410 nan 8.290 nan 0.000 0.527 112 L N 2.805 124.122 121.223 0.157 0.000 2.290 112 L HA 0.389 4.730 4.340 0.001 0.000 0.284 112 L C -1.751 175.179 176.870 0.100 0.000 1.078 112 L CA -1.904 53.025 54.840 0.148 0.000 0.815 112 L CB 1.106 43.303 42.059 0.230 0.000 1.162 112 L HN -0.001 nan 8.230 nan 0.000 0.435 113 P HA 0.119 nan 4.420 nan 0.000 0.286 113 P C -0.673 176.636 177.300 0.015 0.000 1.321 113 P CA -0.197 62.924 63.100 0.035 0.000 0.790 113 P CB 1.194 32.908 31.700 0.023 0.000 0.897 114 V N 1.218 121.141 119.914 0.015 0.000 2.483 114 V HA 0.497 4.618 4.120 0.001 0.000 0.295 114 V C 0.129 176.222 176.094 -0.002 0.000 1.035 114 V CA -0.680 61.603 62.300 -0.028 0.000 0.896 114 V CB 1.530 33.286 31.823 -0.112 0.000 0.986 114 V HN 0.325 nan 8.190 nan 0.000 0.447 115 S N 4.100 119.787 115.700 -0.022 0.000 2.405 115 S HA 0.723 5.193 4.470 0.001 0.000 0.291 115 S C 0.357 174.972 174.600 0.024 0.000 1.137 115 S CA 0.196 58.393 58.200 -0.004 0.000 1.061 115 S CB 0.440 63.632 63.200 -0.014 0.000 1.001 115 S HN 1.428 nan 8.310 nan 0.000 0.507 116 A N 3.053 125.906 122.820 0.055 0.000 2.347 116 A HA 0.953 5.273 4.320 0.001 0.000 0.301 116 A C 0.018 177.635 177.584 0.055 0.000 1.163 116 A CA -0.869 51.231 52.037 0.105 0.000 0.860 116 A CB 1.192 20.309 19.000 0.195 0.000 1.367 116 A HN 0.707 nan 8.150 nan 0.000 0.461 117 T N -1.675 112.916 114.554 0.062 0.000 3.071 117 T HA 0.538 4.889 4.350 0.001 0.000 0.311 117 T C -0.175 174.549 174.700 0.041 0.000 1.042 117 T CA 0.075 62.201 62.100 0.043 0.000 1.028 117 T CB 0.375 69.264 68.868 0.034 0.000 1.068 117 T HN 1.557 nan 8.240 nan 0.000 0.451 118 T N 0.433 115.013 114.554 0.043 0.000 2.923 118 T HA 0.399 4.749 4.350 0.001 0.000 0.304 118 T C 1.627 176.340 174.700 0.020 0.000 1.044 118 T CA 0.741 62.862 62.100 0.036 0.000 1.141 118 T CB -0.026 68.865 68.868 0.038 0.000 1.023 118 T HN 2.320 nan 8.240 nan 0.000 0.533 119 G N 2.644 111.449 108.800 0.009 0.000 2.254 119 G HA2 -0.230 3.731 3.960 0.001 0.000 0.225 119 G HA3 -0.230 3.731 3.960 0.001 0.000 0.225 119 G C 0.268 175.172 174.900 0.007 0.000 1.003 119 G CA -0.019 45.084 45.100 0.006 0.000 0.622 119 G HN 0.872 nan 8.290 nan 0.000 0.507 120 M N 2.502 122.111 119.600 0.015 0.000 2.252 120 M HA 0.369 4.849 4.480 0.001 0.000 0.333 120 M C 1.505 177.815 176.300 0.018 0.000 1.111 120 M CA 1.088 56.405 55.300 0.028 0.000 1.140 120 M CB 0.458 33.098 32.600 0.066 0.000 1.538 120 M HN 0.526 nan 8.290 nan 0.000 0.448 121 T N -0.486 114.086 114.554 0.029 0.000 2.862 121 T HA 0.524 4.874 4.350 0.001 0.000 0.276 121 T C 1.116 175.850 174.700 0.057 0.000 0.974 121 T CA -0.438 61.678 62.100 0.025 0.000 0.966 121 T CB 1.160 70.041 68.868 0.021 0.000 1.072 121 T HN 0.683 nan 8.240 nan 0.000 0.538 122 A N 0.748 123.603 122.820 0.058 0.000 1.873 122 A HA -0.039 4.282 4.320 0.001 0.000 0.218 122 A C 2.374 180.019 177.584 0.101 0.000 1.193 122 A CA 1.502 53.607 52.037 0.114 0.000 0.629 122 A CB -1.060 18.003 19.000 0.105 0.000 0.826 122 A HN 0.800 nan 8.150 nan 0.000 0.447 123 I N 0.303 120.903 120.570 0.049 0.000 2.163 123 I HA -0.265 3.905 4.170 0.001 0.000 0.243 123 I C 2.350 178.465 176.117 -0.003 0.000 1.085 123 I CA 1.910 63.217 61.300 0.012 0.000 1.347 123 I CB -1.878 36.126 38.000 0.008 0.000 1.044 123 I HN 0.500 nan 8.210 nan 0.000 0.408 124 E N 0.129 120.344 120.200 0.025 0.000 2.110 124 E HA -0.253 4.098 4.350 0.001 0.000 0.193 124 E C 2.170 178.789 176.600 0.032 0.000 0.988 124 E CA 1.163 57.576 56.400 0.022 0.000 0.804 124 E CB -0.352 29.370 29.700 0.038 0.000 0.745 124 E HN 0.385 nan 8.360 nan 0.000 0.458 125 F N 1.610 121.496 119.950 -0.106 0.000 2.102 125 F HA -0.189 4.338 4.527 0.001 0.000 0.298 125 F C 2.144 177.791 175.800 -0.254 0.000 1.105 125 F CA 0.893 58.804 58.000 -0.149 0.000 1.239 125 F CB -0.444 38.479 39.000 -0.128 0.000 0.991 125 F HN -0.229 nan 8.300 nan 0.000 0.474 126 V N 0.878 120.552 119.914 -0.400 0.000 2.317 126 V HA -0.385 3.736 4.120 0.001 0.000 0.251 126 V C 2.798 178.633 176.094 -0.432 0.000 1.065 126 V CA 1.950 63.896 62.300 -0.590 0.000 1.049 126 V CB -1.771 29.843 31.823 -0.348 0.000 0.651 126 V HN 0.501 nan 8.190 nan 0.000 0.450 127 A N -0.374 122.291 122.820 -0.260 0.000 1.986 127 A HA -0.235 4.085 4.320 0.001 0.000 0.220 127 A C 2.229 179.677 177.584 -0.227 0.000 1.171 127 A CA 1.823 53.750 52.037 -0.183 0.000 0.640 127 A CB -0.365 18.573 19.000 -0.105 0.000 0.811 127 A HN 0.480 nan 8.150 nan 0.000 0.451 128 K N -0.406 119.810 120.400 -0.307 0.000 2.167 128 K HA 0.046 4.366 4.320 0.001 0.000 0.203 128 K C 1.883 178.250 176.600 -0.388 0.000 1.052 128 K CA 1.086 57.191 56.287 -0.302 0.000 0.956 128 K CB -0.842 31.485 32.500 -0.288 0.000 0.735 128 K HN 0.380 nan 8.250 nan 0.000 0.451 129 V N 1.679 121.249 119.914 -0.573 0.000 2.427 129 V HA -0.179 3.941 4.120 0.001 0.000 0.248 129 V C 2.371 178.236 176.094 -0.381 0.000 1.051 129 V CA 1.416 63.417 62.300 -0.498 0.000 1.048 129 V CB -0.490 30.934 31.823 -0.664 0.000 0.666 129 V HN 0.273 nan 8.190 nan 0.000 0.456 130 R N -0.113 120.155 120.500 -0.387 0.000 2.105 130 R HA -0.130 4.210 4.340 0.001 0.000 0.239 130 R C 2.193 178.283 176.300 -0.349 0.000 1.135 130 R CA 1.538 57.372 56.100 -0.443 0.000 0.967 130 R CB -0.548 29.624 30.300 -0.213 0.000 0.861 130 R HN 0.453 nan 8.270 nan 0.000 0.442 131 V N 0.747 120.529 119.914 -0.221 0.000 2.548 131 V HA -0.163 3.957 4.120 0.001 0.000 0.249 131 V C 2.421 178.433 176.094 -0.137 0.000 1.055 131 V CA 1.701 63.916 62.300 -0.141 0.000 1.065 131 V CB -0.615 31.145 31.823 -0.105 0.000 0.681 131 V HN 0.355 nan 8.190 nan 0.000 0.462 132 A N 0.304 123.029 122.820 -0.159 0.000 1.855 132 A HA -0.127 4.194 4.320 0.001 0.000 0.215 132 A C 2.214 179.740 177.584 -0.096 0.000 1.191 132 A CA 1.691 53.672 52.037 -0.093 0.000 0.613 132 A CB -0.580 18.385 19.000 -0.059 0.000 0.829 132 A HN 0.472 nan 8.150 nan 0.000 0.442 133 L N -0.716 120.384 121.223 -0.205 0.000 2.079 133 L HA -0.291 4.050 4.340 0.001 0.000 0.210 133 L C 2.918 179.686 176.870 -0.169 0.000 1.081 133 L CA 1.673 56.358 54.840 -0.258 0.000 0.752 133 L CB -0.631 41.046 42.059 -0.637 0.000 0.896 133 L HN 0.510 nan 8.230 nan 0.000 0.433 134 Q N -0.001 119.701 119.800 -0.163 0.000 2.061 134 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 134 Q C 2.142 178.115 176.000 -0.045 0.000 0.984 134 Q CA 2.096 57.879 55.803 -0.033 0.000 0.846 134 Q CB -0.145 28.587 28.738 -0.010 0.000 0.902 134 Q HN 0.658 nan 8.270 nan 0.000 0.421 135 E N 0.225 120.396 120.200 -0.049 0.000 2.150 135 E HA -0.120 4.230 4.350 0.001 0.000 0.193 135 E C 1.892 178.473 176.600 -0.031 0.000 0.985 135 E CA 0.930 57.309 56.400 -0.035 0.000 0.814 135 E CB -0.182 29.505 29.700 -0.022 0.000 0.752 135 E HN 0.281 nan 8.360 nan 0.000 0.466 136 A N 1.928 124.734 122.820 -0.022 0.000 1.872 136 A HA -0.056 4.264 4.320 0.001 0.000 0.214 136 A C 2.275 179.835 177.584 -0.040 0.000 1.187 136 A CA 0.997 53.035 52.037 0.002 0.000 0.614 136 A CB -0.560 18.465 19.000 0.043 0.000 0.826 136 A HN 0.222 nan 8.150 nan 0.000 0.442 137 I N -0.160 120.367 120.570 -0.071 0.000 2.226 137 I HA -0.269 3.901 4.170 0.001 0.000 0.245 137 I C 2.892 178.813 176.117 -0.326 0.000 1.100 137 I CA 1.129 62.344 61.300 -0.142 0.000 1.374 137 I CB -0.330 37.624 38.000 -0.077 0.000 1.057 137 I HN 0.357 nan 8.210 nan 0.000 0.413 138 A N -0.660 122.013 122.820 -0.246 0.000 2.067 138 A HA -0.168 4.152 4.320 0.001 0.000 0.219 138 A C 2.344 179.741 177.584 -0.311 0.000 1.158 138 A CA 1.821 53.676 52.037 -0.304 0.000 0.661 138 A CB -0.424 18.498 19.000 -0.130 0.000 0.801 138 A HN 0.376 nan 8.150 nan 0.000 0.452 139 S N -1.989 113.615 115.700 -0.161 0.000 2.575 139 S HA 0.252 4.723 4.470 0.001 0.000 0.215 139 S C 0.119 174.824 174.600 0.175 0.000 0.966 139 S CA -0.247 57.973 58.200 0.034 0.000 0.911 139 S CB -0.872 62.358 63.200 0.050 0.000 0.780 139 S HN 0.579 nan 8.310 nan 0.000 0.514 140 F N 1.091 121.063 119.950 0.036 0.000 3.067 140 F HA -0.174 4.353 4.527 0.001 0.000 0.279 140 F C 0.085 175.912 175.800 0.045 0.000 0.945 140 F CA 0.717 58.740 58.000 0.040 0.000 0.948 140 F CB -2.470 36.550 39.000 0.033 0.000 0.898 140 F HN 0.072 nan 8.300 nan 0.000 0.746 141 T N -0.005 114.631 114.554 0.136 0.000 2.874 141 T HA 0.601 4.951 4.350 0.001 0.000 0.321 141 T C 0.904 175.673 174.700 0.114 0.000 1.075 141 T CA 0.188 62.359 62.100 0.118 0.000 0.966 141 T CB 1.314 70.238 68.868 0.093 0.000 1.001 141 T HN 0.857 nan 8.240 nan 0.000 0.476 142 A N 3.946 126.839 122.820 0.122 0.000 2.621 142 A HA -0.193 4.128 4.320 0.001 0.000 0.235 142 A C 0.560 178.268 177.584 0.207 0.000 0.477 142 A CA 1.067 53.185 52.037 0.135 0.000 1.115 142 A CB -1.877 17.184 19.000 0.101 0.000 1.400 142 A HN 0.630 nan 8.150 nan 0.000 0.691 143 I N 0.947 121.616 120.570 0.165 0.000 2.365 143 I HA 0.246 4.416 4.170 0.001 0.000 0.291 143 I C 1.227 177.374 176.117 0.049 0.000 1.004 143 I CA 0.422 61.791 61.300 0.115 0.000 1.311 143 I CB 0.929 38.956 38.000 0.045 0.000 1.401 143 I HN 0.552 nan 8.210 nan 0.000 0.491 144 N N 4.085 122.798 118.700 0.022 0.000 2.333 144 N HA -0.034 4.706 4.740 0.001 0.000 0.183 144 N C 0.293 175.783 175.510 -0.033 0.000 1.030 144 N CA 0.836 53.892 53.050 0.010 0.000 0.867 144 N CB 0.560 39.061 38.487 0.023 0.000 1.027 144 N HN 0.765 nan 8.380 nan 0.000 0.435 145 S N -2.190 113.472 115.700 -0.063 0.000 2.688 145 S HA 0.539 5.009 4.470 0.001 0.000 0.275 145 S C -1.490 173.087 174.600 -0.039 0.000 1.175 145 S CA -0.753 57.409 58.200 -0.062 0.000 0.818 145 S CB 1.539 64.680 63.200 -0.098 0.000 1.157 145 S HN 0.400 nan 8.310 nan 0.000 0.482 146 Y N -1.332 118.863 120.300 -0.175 0.000 2.641 146 Y HA 0.873 5.423 4.550 0.001 0.000 0.333 146 Y C -1.914 173.910 175.900 -0.128 0.000 1.174 146 Y CA -0.950 57.032 58.100 -0.196 0.000 1.057 146 Y CB 0.865 39.179 38.460 -0.242 0.000 1.322 146 Y HN 0.812 nan 8.280 nan 0.000 0.457 147 K N 1.168 121.520 120.400 -0.080 0.000 2.499 147 K HA 0.332 4.653 4.320 0.001 0.000 0.277 147 K C -1.776 174.883 176.600 0.099 0.000 1.025 147 K CA -0.806 55.400 56.287 -0.135 0.000 0.900 147 K CB 1.694 34.130 32.500 -0.108 0.000 1.494 147 K HN 0.881 nan 8.250 nan 0.000 0.442 148 D N 0.867 121.303 120.400 0.060 0.000 2.264 148 D HA 0.093 4.734 4.640 0.001 0.000 0.249 148 D C 0.022 176.387 176.300 0.108 0.000 1.070 148 D CA -0.075 53.989 54.000 0.107 0.000 0.912 148 D CB 0.694 41.534 40.800 0.066 0.000 1.193 148 D HN 0.384 nan 8.370 nan 0.000 0.427 149 H N 1.523 120.607 119.070 0.024 0.000 2.972 149 H HA 0.019 4.576 4.556 0.001 0.000 0.343 149 H C -1.486 173.828 175.328 -0.023 0.000 1.054 149 H CA -0.571 55.446 56.048 -0.052 0.000 1.412 149 H CB 0.825 30.464 29.762 -0.204 0.000 1.385 149 H HN 0.136 nan 8.280 nan 0.000 0.600 150 P HA -0.143 nan 4.420 nan 0.000 0.216 150 P C 0.457 177.734 177.300 -0.038 0.000 1.153 150 P CA 2.036 65.021 63.100 -0.191 0.000 0.858 150 P CB 0.462 32.019 31.700 -0.239 0.000 0.789 151 T N -3.110 111.511 114.554 0.111 0.000 3.397 151 T HA 0.047 4.397 4.350 0.001 0.000 0.233 151 T C 0.184 175.012 174.700 0.213 0.000 0.969 151 T CA -0.171 62.038 62.100 0.183 0.000 1.316 151 T CB -0.890 68.071 68.868 0.155 0.000 1.175 151 T HN -0.031 nan 8.240 nan 0.000 0.381 152 D N 1.733 122.281 120.400 0.248 0.000 2.472 152 D HA 0.156 4.797 4.640 0.001 0.000 0.248 152 D C 1.192 177.466 176.300 -0.043 0.000 1.174 152 D CA 0.144 54.094 54.000 -0.084 0.000 0.883 152 D CB 0.956 41.478 40.800 -0.462 0.000 1.149 152 D HN 0.414 nan 8.370 nan 0.000 0.488 153 G N 1.972 110.764 108.800 -0.013 0.000 2.813 153 G HA2 -0.124 3.837 3.960 0.001 0.000 0.209 153 G HA3 -0.124 3.837 3.960 0.001 0.000 0.209 153 G C 1.177 176.075 174.900 -0.003 0.000 1.150 153 G CA 0.534 45.637 45.100 0.006 0.000 0.785 153 G HN 0.498 nan 8.290 nan 0.000 0.535 154 S N -0.908 114.784 115.700 -0.014 0.000 2.575 154 S HA 0.345 4.816 4.470 0.001 0.000 0.215 154 S C 0.649 175.325 174.600 0.127 0.000 0.966 154 S CA -0.298 57.931 58.200 0.048 0.000 0.911 154 S CB 0.356 63.589 63.200 0.055 0.000 0.780 154 S HN 0.255 nan 8.310 nan 0.000 0.514 155 K N 0.484 120.901 120.400 0.028 0.000 2.350 155 K HA 0.741 5.061 4.320 0.001 0.000 0.241 155 K C -1.341 175.360 176.600 0.167 0.000 0.994 155 K CA -0.792 55.544 56.287 0.081 0.000 0.839 155 K CB 1.900 34.213 32.500 -0.313 0.000 1.244 155 K HN 0.101 nan 8.250 nan 0.000 0.443 156 L N 1.091 122.491 121.223 0.296 0.000 2.455 156 L HA 0.340 4.680 4.340 0.001 0.000 0.264 156 L C -0.795 176.276 176.870 0.336 0.000 0.968 156 L CA -0.741 54.256 54.840 0.262 0.000 0.827 156 L CB 2.392 44.548 42.059 0.161 0.000 1.317 156 L HN 0.672 nan 8.230 nan 0.000 0.407 157 E N 2.235 122.624 120.200 0.314 0.000 2.259 157 E HA 0.566 4.917 4.350 0.001 0.000 0.281 157 E C -1.572 174.998 176.600 -0.048 0.000 1.027 157 E CA -0.495 56.055 56.400 0.251 0.000 0.838 157 E CB 1.551 31.391 29.700 0.234 0.000 1.066 157 E HN 0.327 nan 8.360 nan 0.000 0.401 158 V N 3.420 123.193 119.914 -0.235 0.000 2.789 158 V HA 0.420 4.541 4.120 0.001 0.000 0.311 158 V C -0.443 175.335 176.094 -0.527 0.000 1.073 158 V CA -0.793 61.229 62.300 -0.463 0.000 0.921 158 V CB 2.388 33.660 31.823 -0.919 0.000 1.009 158 V HN 0.755 nan 8.190 nan 0.000 0.426 159 T N 3.003 117.251 114.554 -0.511 0.000 2.848 159 T HA 0.648 4.998 4.350 0.001 0.000 0.285 159 T C -1.050 173.377 174.700 -0.455 0.000 0.995 159 T CA -0.327 61.502 62.100 -0.451 0.000 0.970 159 T CB 0.998 69.748 68.868 -0.197 0.000 0.976 159 T HN 0.418 nan 8.240 nan 0.000 0.441 160 Y N 1.366 121.688 120.300 0.038 0.000 2.354 160 Y HA 0.394 4.945 4.550 0.001 0.000 0.322 160 Y C 1.572 177.510 175.900 0.064 0.000 1.253 160 Y CA -1.099 57.032 58.100 0.051 0.000 1.272 160 Y CB 0.713 39.216 38.460 0.072 0.000 1.255 160 Y HN 0.491 nan 8.280 nan 0.000 0.500 161 L N 0.636 121.999 121.223 0.233 0.000 2.056 161 L HA -0.125 4.216 4.340 0.001 0.000 0.207 161 L C 0.921 177.889 176.870 0.164 0.000 1.078 161 L CA 1.032 55.974 54.840 0.170 0.000 0.749 161 L CB -0.384 41.773 42.059 0.164 0.000 0.901 161 L HN 0.754 nan 8.230 nan 0.000 0.433 162 D N -0.124 120.390 120.400 0.190 0.000 2.387 162 D HA -0.015 4.626 4.640 0.001 0.000 0.251 162 D C -0.091 176.311 176.300 0.169 0.000 1.141 162 D CA -0.427 53.668 54.000 0.158 0.000 0.987 162 D CB 0.520 41.413 40.800 0.156 0.000 1.116 162 D HN 0.138 nan 8.370 nan 0.000 0.491 163 N N -0.327 118.438 118.700 0.109 0.000 2.458 163 N HA 0.012 4.752 4.740 0.001 0.000 0.274 163 N C -0.472 175.047 175.510 0.016 0.000 1.242 163 N CA -0.351 52.747 53.050 0.081 0.000 0.904 163 N CB 0.610 39.136 38.487 0.064 0.000 1.206 163 N HN 0.418 nan 8.380 nan 0.000 0.510 164 Q N 0.512 120.294 119.800 -0.029 0.000 2.212 164 Q HA 0.267 4.607 4.340 0.001 0.000 0.238 164 Q C -0.436 175.317 176.000 -0.411 0.000 0.955 164 Q CA -0.601 55.077 55.803 -0.209 0.000 0.906 164 Q CB 1.940 30.517 28.738 -0.268 0.000 1.215 164 Q HN 0.178 nan 8.270 nan 0.000 0.478 165 K N 1.300 121.458 120.400 -0.403 0.000 2.205 165 K HA 0.165 4.485 4.320 0.001 0.000 0.279 165 K C -1.146 175.113 176.600 -0.568 0.000 1.027 165 K CA -0.309 55.774 56.287 -0.341 0.000 0.932 165 K CB 0.603 33.005 32.500 -0.163 0.000 1.032 165 K HN 0.568 nan 8.250 nan 0.000 0.466 166 H N 2.661 121.682 119.070 -0.082 0.000 2.609 166 H HA 0.298 4.854 4.556 0.001 0.000 0.344 166 H C -1.184 174.083 175.328 -0.102 0.000 1.040 166 H CA -0.711 55.248 56.048 -0.148 0.000 1.216 166 H CB 1.809 31.379 29.762 -0.321 0.000 1.529 166 H HN 0.216 nan 8.280 nan 0.000 0.519 167 V N 5.827 125.744 119.914 0.005 0.000 2.349 167 V HA 0.236 4.356 4.120 0.001 0.000 0.284 167 V C 0.133 176.204 176.094 -0.039 0.000 1.014 167 V CA -0.548 61.746 62.300 -0.010 0.000 0.826 167 V CB 1.346 33.165 31.823 -0.007 0.000 1.009 167 V HN 0.494 nan 8.190 nan 0.000 0.431 168 L N 4.231 125.407 121.223 -0.077 0.000 2.307 168 L HA 0.565 4.906 4.340 0.001 0.000 0.282 168 L C 0.709 177.605 176.870 0.043 0.000 1.051 168 L CA -0.295 54.488 54.840 -0.095 0.000 0.804 168 L CB 1.940 43.760 42.059 -0.398 0.000 1.197 168 L HN 0.721 nan 8.230 nan 0.000 0.431 169 S N 0.725 116.477 115.700 0.087 0.000 2.545 169 S HA 0.283 4.754 4.470 0.001 0.000 0.275 169 S C 0.149 174.877 174.600 0.214 0.000 1.299 169 S CA -0.798 57.470 58.200 0.113 0.000 1.048 169 S CB 0.923 64.166 63.200 0.072 0.000 0.938 169 S HN 0.558 nan 8.310 nan 0.000 0.496 170 T N 3.779 118.422 114.554 0.148 0.000 2.916 170 T HA 0.386 4.736 4.350 0.001 0.000 0.303 170 T C -0.372 174.428 174.700 0.167 0.000 1.025 170 T CA 0.168 62.335 62.100 0.113 0.000 1.142 170 T CB -0.499 68.387 68.868 0.030 0.000 0.947 170 T HN 0.804 nan 8.240 nan 0.000 0.544 171 Y N -0.938 119.319 120.300 -0.072 0.000 2.638 171 Y HA 0.714 5.265 4.550 0.001 0.000 0.335 171 Y C -1.016 174.828 175.900 -0.094 0.000 1.155 171 Y CA -1.270 56.788 58.100 -0.070 0.000 1.046 171 Y CB 1.052 39.476 38.460 -0.060 0.000 1.303 171 Y HN 0.465 nan 8.280 nan 0.000 0.460 172 S N 1.216 116.891 115.700 -0.041 0.000 2.532 172 S HA 0.762 5.232 4.470 0.001 0.000 0.299 172 S C -1.159 173.462 174.600 0.036 0.000 1.105 172 S CA -0.562 57.560 58.200 -0.130 0.000 1.018 172 S CB 1.606 64.759 63.200 -0.079 0.000 1.021 172 S HN 0.926 nan 8.310 nan 0.000 0.483 173 T N -0.405 114.154 114.554 0.008 0.000 3.032 173 T HA 0.557 4.907 4.350 0.001 0.000 0.312 173 T C -0.959 173.864 174.700 0.205 0.000 1.078 173 T CA -0.686 61.520 62.100 0.177 0.000 1.028 173 T CB 0.258 69.326 68.868 0.332 0.000 1.091 173 T HN 0.543 nan 8.240 nan 0.000 0.457 174 Y N 1.449 121.705 120.300 -0.072 0.000 3.389 174 Y HA -0.127 4.424 4.550 0.001 0.000 0.213 174 Y C 1.726 177.539 175.900 -0.145 0.000 1.272 174 Y CA 1.716 59.755 58.100 -0.102 0.000 1.444 174 Y CB -1.932 36.458 38.460 -0.117 0.000 1.445 174 Y HN 1.820 nan 8.280 nan 0.000 0.583 175 G N -1.512 107.264 108.800 -0.039 0.000 2.347 175 G HA2 -0.346 3.615 3.960 0.001 0.000 0.247 175 G HA3 -0.346 3.615 3.960 0.001 0.000 0.247 175 G C 0.217 175.058 174.900 -0.099 0.000 1.037 175 G CA 0.105 45.163 45.100 -0.069 0.000 0.622 175 G HN 0.387 nan 8.290 nan 0.000 0.521 176 I N 2.300 122.782 120.570 -0.147 0.000 2.395 176 I HA 0.365 4.536 4.170 0.001 0.000 0.289 176 I C 0.520 176.514 176.117 -0.205 0.000 1.023 176 I CA 0.154 61.340 61.300 -0.191 0.000 1.350 176 I CB 0.946 38.730 38.000 -0.359 0.000 1.409 176 I HN 0.016 nan 8.210 nan 0.000 0.507 177 T N 7.553 121.995 114.554 -0.188 0.000 2.767 177 T HA 0.596 4.946 4.350 0.001 0.000 0.284 177 T C 0.215 174.680 174.700 -0.392 0.000 0.973 177 T CA -0.297 61.641 62.100 -0.269 0.000 0.996 177 T CB 0.913 69.681 68.868 -0.166 0.000 0.927 177 T HN 0.252 nan 8.240 nan 0.000 0.456 178 I N 2.396 122.551 120.570 -0.692 0.000 2.404 178 I HA 0.588 4.758 4.170 0.001 0.000 0.293 178 I C 0.277 176.028 176.117 -0.611 0.000 0.992 178 I CA -0.612 60.144 61.300 -0.907 0.000 1.149 178 I CB 1.878 39.063 38.000 -1.359 0.000 1.315 178 I HN 0.511 nan 8.210 nan 0.000 0.446 179 S N 4.819 120.264 115.700 -0.425 0.000 2.627 179 S HA 0.454 4.925 4.470 0.001 0.000 0.283 179 S C -1.270 173.379 174.600 0.081 0.000 1.127 179 S CA -0.564 57.578 58.200 -0.097 0.000 0.863 179 S CB 2.222 65.384 63.200 -0.064 0.000 1.121 179 S HN 0.679 nan 8.310 nan 0.000 0.479 180 Q N 1.289 121.188 119.800 0.166 0.000 2.365 180 Q HA 0.494 4.834 4.340 0.001 0.000 0.269 180 Q C -1.625 174.487 176.000 0.187 0.000 1.061 180 Q CA -0.423 55.500 55.803 0.199 0.000 0.816 180 Q CB 1.438 30.224 28.738 0.080 0.000 1.325 180 Q HN 0.736 nan 8.270 nan 0.000 0.446 181 E N 3.881 124.236 120.200 0.258 0.000 2.279 181 E HA 0.257 4.607 4.350 0.001 0.000 0.252 181 E C -1.113 175.599 176.600 0.187 0.000 0.894 181 E CA -0.620 55.916 56.400 0.227 0.000 0.785 181 E CB 1.323 31.211 29.700 0.313 0.000 1.237 181 E HN 0.515 nan 8.360 nan 0.000 0.418 182 I N 4.187 124.833 120.570 0.126 0.000 2.505 182 I HA -0.020 4.150 4.170 0.001 0.000 0.287 182 I C 1.058 177.188 176.117 0.022 0.000 1.104 182 I CA 0.688 62.039 61.300 0.085 0.000 1.387 182 I CB 0.031 38.076 38.000 0.075 0.000 1.404 182 I HN 0.641 nan 8.210 nan 0.000 0.528 183 I N 2.644 123.178 120.570 -0.060 0.000 2.368 183 I HA 0.005 4.175 4.170 0.001 0.000 0.238 183 I C 1.017 177.088 176.117 -0.076 0.000 1.076 183 I CA 0.714 61.929 61.300 -0.142 0.000 1.397 183 I CB -0.101 37.684 38.000 -0.358 0.000 1.141 183 I HN 0.535 nan 8.210 nan 0.000 0.430 184 S N 0.986 116.647 115.700 -0.064 0.000 2.519 184 S HA 0.244 4.714 4.470 0.001 0.000 0.309 184 S C -0.384 174.215 174.600 -0.001 0.000 1.100 184 S CA -0.757 57.422 58.200 -0.035 0.000 1.059 184 S CB 0.699 63.869 63.200 -0.049 0.000 1.008 184 S HN 0.039 nan 8.310 nan 0.000 0.478 185 E N 2.406 122.607 120.200 0.001 0.000 2.398 185 E HA 0.158 4.509 4.350 0.001 0.000 0.263 185 E C 0.615 177.222 176.600 0.011 0.000 1.046 185 E CA 0.051 56.457 56.400 0.010 0.000 0.908 185 E CB 1.035 30.734 29.700 -0.002 0.000 0.963 185 E HN 0.755 nan 8.360 nan 0.000 0.431 186 S N 2.130 117.842 115.700 0.019 0.000 2.634 186 S HA 0.368 4.838 4.470 0.001 0.000 0.261 186 S C 0.077 174.674 174.600 -0.005 0.000 1.271 186 S CA -0.555 57.657 58.200 0.019 0.000 0.985 186 S CB 1.478 64.693 63.200 0.025 0.000 0.968 186 S HN 0.444 nan 8.310 nan 0.000 0.568 187 K N 0.424 120.819 120.400 -0.008 0.000 2.501 187 K HA 0.511 4.831 4.320 0.001 0.000 0.252 187 K C -3.160 173.428 176.600 -0.021 0.000 0.934 187 K CA -2.220 54.052 56.287 -0.025 0.000 0.797 187 K CB 1.700 34.175 32.500 -0.042 0.000 1.270 187 K HN 0.352 nan 8.250 nan 0.000 0.431 188 P HA 0.182 nan 4.420 nan 0.000 0.269 188 P C -0.601 176.689 177.300 -0.018 0.000 1.211 188 P CA 0.302 63.396 63.100 -0.010 0.000 0.781 188 P CB 0.626 32.315 31.700 -0.017 0.000 0.877 189 G N 0.201 109.026 108.800 0.042 0.000 2.339 189 G HA2 0.429 4.390 3.960 0.001 0.000 0.381 189 G HA3 0.429 4.390 3.960 0.001 0.000 0.381 189 G C -2.127 172.887 174.900 0.190 0.000 1.400 189 G CA -0.678 44.433 45.100 0.018 0.000 1.002 189 G HN 0.621 nan 8.290 nan 0.000 0.633 190 Y N -2.161 118.215 120.300 0.127 0.000 2.713 190 Y HA 0.781 5.331 4.550 0.001 0.000 0.335 190 Y C 0.771 176.875 175.900 0.340 0.000 1.222 190 Y CA -0.179 58.032 58.100 0.186 0.000 1.061 190 Y CB 0.742 39.300 38.460 0.164 0.000 1.314 190 Y HN 2.688 nan 8.280 nan 0.000 0.453 191 G N 0.563 109.595 108.800 0.387 0.000 2.749 191 G HA2 0.044 4.004 3.960 0.001 0.000 0.242 191 G HA3 0.044 4.004 3.960 0.001 0.000 0.242 191 G C -0.803 174.182 174.900 0.142 0.000 1.364 191 G CA -0.217 45.014 45.100 0.218 0.000 0.888 191 G HN 1.112 nan 8.290 nan 0.000 0.566 192 T N 0.790 115.320 114.554 -0.040 0.000 2.770 192 T HA 0.557 4.907 4.350 0.001 0.000 0.283 192 T C -0.818 173.794 174.700 -0.146 0.000 0.988 192 T CA 0.027 62.131 62.100 0.007 0.000 0.957 192 T CB 0.937 69.799 68.868 -0.011 0.000 0.930 192 T HN 0.539 nan 8.240 nan 0.000 0.443 193 W N 2.331 123.647 121.300 0.026 0.000 2.666 193 W HA 0.580 5.240 4.660 0.001 0.000 0.334 193 W C 0.114 176.729 176.519 0.161 0.000 1.051 193 W CA -0.789 56.608 57.345 0.086 0.000 1.224 193 W CB 1.040 30.538 29.460 0.064 0.000 1.405 193 W HN 0.445 nan 8.180 nan 0.000 0.513 194 N N 2.126 121.034 118.700 0.347 0.000 2.392 194 N HA 0.387 5.127 4.740 0.001 0.000 0.283 194 N C -1.543 174.076 175.510 0.181 0.000 1.003 194 N CA -0.639 52.548 53.050 0.227 0.000 0.892 194 N CB 1.031 39.580 38.487 0.104 0.000 1.193 194 N HN 0.436 nan 8.380 nan 0.000 0.487 195 L N 4.987 126.226 121.223 0.026 0.000 2.456 195 L HA 0.231 4.572 4.340 0.001 0.000 0.277 195 L C 0.445 177.214 176.870 -0.169 0.000 1.124 195 L CA 0.463 55.067 54.840 -0.393 0.000 0.880 195 L CB -0.048 41.748 42.059 -0.440 0.000 1.192 195 L HN 0.751 nan 8.230 nan 0.000 0.463 196 L N 5.077 126.224 121.223 -0.127 0.000 2.179 196 L HA 0.300 4.640 4.340 0.001 0.000 0.208 196 L C 1.257 178.111 176.870 -0.026 0.000 1.096 196 L CA 0.670 55.495 54.840 -0.024 0.000 0.779 196 L CB -0.746 41.337 42.059 0.039 0.000 0.922 196 L HN 0.934 nan 8.230 nan 0.000 0.443 197 G N -1.130 107.634 108.800 -0.060 0.000 2.340 197 G HA2 0.356 4.316 3.960 0.001 0.000 0.282 197 G HA3 0.356 4.316 3.960 0.001 0.000 0.282 197 G C -1.853 173.007 174.900 -0.066 0.000 1.312 197 G CA -0.337 44.742 45.100 -0.034 0.000 0.942 197 G HN 0.185 nan 8.290 nan 0.000 0.495 198 A N -0.762 121.993 122.820 -0.108 0.000 2.330 198 A HA 0.897 5.218 4.320 0.001 0.000 0.329 198 A C -0.145 177.352 177.584 -0.144 0.000 1.135 198 A CA -0.104 51.762 52.037 -0.286 0.000 0.817 198 A CB 1.879 20.622 19.000 -0.428 0.000 1.269 198 A HN 1.006 nan 8.150 nan 0.000 0.469 199 Q N 0.919 120.624 119.800 -0.159 0.000 2.294 199 Q HA 0.391 4.732 4.340 0.001 0.000 0.264 199 Q C -1.386 174.620 176.000 0.010 0.000 0.992 199 Q CA -0.302 55.512 55.803 0.018 0.000 0.747 199 Q CB 1.510 30.381 28.738 0.223 0.000 1.262 199 Q HN 0.682 nan 8.270 nan 0.000 0.452 200 T N 3.056 117.598 114.554 -0.019 0.000 2.749 200 T HA 0.450 4.800 4.350 0.001 0.000 0.295 200 T C -0.528 174.196 174.700 0.040 0.000 0.936 200 T CA -0.200 61.879 62.100 -0.035 0.000 1.060 200 T CB 0.832 69.665 68.868 -0.058 0.000 0.904 200 T HN 0.347 nan 8.240 nan 0.000 0.500 201 V N 3.186 123.146 119.914 0.077 0.000 2.789 201 V HA 0.457 4.577 4.120 0.001 0.000 0.311 201 V C 0.125 176.269 176.094 0.083 0.000 1.073 201 V CA -0.977 61.398 62.300 0.125 0.000 0.921 201 V CB 2.454 34.433 31.823 0.261 0.000 1.009 201 V HN 0.837 nan 8.190 nan 0.000 0.426 202 T N 5.546 120.137 114.554 0.062 0.000 2.781 202 T HA 0.516 4.867 4.350 0.001 0.000 0.305 202 T C 0.056 174.792 174.700 0.061 0.000 1.001 202 T CA -0.203 61.922 62.100 0.042 0.000 0.950 202 T CB 0.116 68.997 68.868 0.023 0.000 0.955 202 T HN 0.362 nan 8.240 nan 0.000 0.471 203 L N 2.474 123.743 121.223 0.077 0.000 2.499 203 L HA 0.115 4.455 4.340 0.001 0.000 0.281 203 L C 0.589 177.488 176.870 0.048 0.000 1.234 203 L CA -0.560 54.328 54.840 0.080 0.000 0.839 203 L CB 0.158 42.275 42.059 0.097 0.000 1.104 203 L HN 0.541 nan 8.230 nan 0.000 0.500 204 D N 2.747 123.172 120.400 0.042 0.000 2.658 204 D HA -0.097 4.543 4.640 0.001 0.000 0.230 204 D C 0.649 176.963 176.300 0.024 0.000 1.118 204 D CA 0.766 54.783 54.000 0.028 0.000 0.848 204 D CB -0.104 40.711 40.800 0.024 0.000 1.160 204 D HN 0.499 nan 8.370 nan 0.000 0.497 205 N N 1.138 119.849 118.700 0.019 0.000 2.741 205 N HA -0.241 4.500 4.740 0.001 0.000 0.251 205 N C -0.535 174.983 175.510 0.014 0.000 1.112 205 N CA 0.788 53.847 53.050 0.015 0.000 0.750 205 N CB -0.842 37.653 38.487 0.013 0.000 1.119 205 N HN 0.634 nan 8.380 nan 0.000 0.561 206 Q N -0.135 119.675 119.800 0.016 0.000 2.266 206 Q HA 0.232 4.573 4.340 0.001 0.000 0.261 206 Q C 1.374 177.379 176.000 0.008 0.000 0.985 206 Q CA -0.523 55.288 55.803 0.013 0.000 0.873 206 Q CB 1.140 29.888 28.738 0.017 0.000 1.306 206 Q HN 0.348 nan 8.270 nan 0.000 0.447 207 Q N -0.069 119.734 119.800 0.004 0.000 2.408 207 Q HA 0.091 4.431 4.340 0.001 0.000 0.205 207 Q C 0.343 176.341 176.000 -0.004 0.000 0.919 207 Q CA 0.437 56.240 55.803 0.001 0.000 0.932 207 Q CB 0.600 29.338 28.738 -0.000 0.000 1.058 207 Q HN 0.342 nan 8.270 nan 0.000 0.517 208 T N 2.456 117.006 114.554 -0.006 0.000 2.855 208 T HA 0.463 4.813 4.350 0.001 0.000 0.281 208 T C -2.683 172.004 174.700 -0.022 0.000 1.007 208 T CA -2.479 59.612 62.100 -0.015 0.000 1.009 208 T CB 1.650 70.507 68.868 -0.019 0.000 0.983 208 T HN 0.082 nan 8.240 nan 0.000 0.455 209 P HA 0.358 nan 4.420 nan 0.000 0.286 209 P C -0.867 176.375 177.300 -0.096 0.000 1.261 209 P CA -0.355 62.718 63.100 -0.046 0.000 0.821 209 P CB 1.148 32.824 31.700 -0.040 0.000 1.013 210 T N -1.222 113.242 114.554 -0.151 0.000 2.856 210 T HA 0.489 4.840 4.350 0.001 0.000 0.283 210 T C -0.475 173.952 174.700 -0.456 0.000 1.008 210 T CA -0.703 61.203 62.100 -0.323 0.000 0.997 210 T CB 0.934 69.529 68.868 -0.455 0.000 0.992 210 T HN 0.108 nan 8.240 nan 0.000 0.454 211 V N 3.778 123.398 119.914 -0.490 0.000 2.370 211 V HA 0.505 4.625 4.120 0.001 0.000 0.283 211 V C -0.739 174.955 176.094 -0.666 0.000 1.023 211 V CA -0.744 61.264 62.300 -0.487 0.000 0.857 211 V CB 0.213 31.822 31.823 -0.358 0.000 0.985 211 V HN 0.863 nan 8.190 nan 0.000 0.443 212 F N 3.803 123.535 119.950 -0.363 0.000 2.450 212 F HA 0.625 5.152 4.527 0.001 0.000 0.332 212 F C -0.337 175.040 175.800 -0.705 0.000 1.093 212 F CA -0.644 57.129 58.000 -0.379 0.000 1.003 212 F CB 1.540 40.365 39.000 -0.292 0.000 1.151 212 F HN 0.353 nan 8.300 nan 0.000 0.474 213 Y N 1.872 122.106 120.300 -0.110 0.000 2.335 213 Y HA 0.389 4.939 4.550 0.001 0.000 0.338 213 Y C -0.183 175.603 175.900 -0.190 0.000 0.977 213 Y CA -0.856 57.136 58.100 -0.180 0.000 1.114 213 Y CB 0.870 39.345 38.460 0.025 0.000 1.182 213 Y HN 0.413 nan 8.280 nan 0.000 0.463 214 H N 4.229 123.351 119.070 0.086 0.000 2.476 214 H HA 0.362 4.918 4.556 0.001 0.000 0.328 214 H C -1.281 174.033 175.328 -0.023 0.000 1.073 214 H CA -1.023 55.093 56.048 0.113 0.000 1.229 214 H CB 0.910 30.710 29.762 0.063 0.000 1.432 214 H HN 0.495 nan 8.280 nan 0.000 0.477 215 F N 0.973 121.098 119.950 0.292 0.000 2.495 215 F HA 0.241 4.768 4.527 0.001 0.000 0.327 215 F C 0.712 176.772 175.800 0.433 0.000 1.103 215 F CA -0.797 57.391 58.000 0.313 0.000 0.949 215 F CB 1.893 41.049 39.000 0.260 0.000 1.142 215 F HN 0.455 nan 8.300 nan 0.000 0.457 216 E N 3.133 123.621 120.200 0.481 0.000 2.171 216 E HA 0.313 4.663 4.350 0.001 0.000 0.271 216 E C -0.641 175.970 176.600 0.018 0.000 0.916 216 E CA -0.959 55.602 56.400 0.269 0.000 0.774 216 E CB 1.247 31.012 29.700 0.108 0.000 1.128 216 E HN 0.614 nan 8.360 nan 0.000 0.403 217 R N 2.844 123.033 120.500 -0.518 0.000 2.296 217 R HA 0.060 4.400 4.340 0.001 0.000 0.323 217 R C 0.595 176.604 176.300 -0.485 0.000 1.067 217 R CA 0.645 56.056 56.100 -1.148 0.000 0.946 217 R CB 0.419 29.793 30.300 -1.543 0.000 0.991 217 R HN 0.743 nan 8.270 nan 0.000 0.448 218 T N 0.594 114.936 114.554 -0.354 0.000 3.037 218 T HA 0.344 4.695 4.350 0.001 0.000 0.252 218 T C 0.571 175.179 174.700 -0.154 0.000 1.073 218 T CA 0.313 62.307 62.100 -0.176 0.000 1.091 218 T CB 0.507 69.322 68.868 -0.087 0.000 0.935 218 T HN 0.537 nan 8.240 nan 0.000 0.488 219 A N 0.000 122.705 122.820 -0.191 0.000 2.254 219 A HA 0.000 4.320 4.320 0.001 0.000 0.244 219 A CA 0.000 51.971 52.037 -0.109 0.000 0.836 219 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486