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 1pdk_1_B DATA FIRST_RESID 9 DATA SEQUENCE LLDRPcHVSG DSLNKHVVFK TRASRDFWYP PGRSPTESFV IRLENcHATA DATA SEQUENCE VGKIVTLTFK GTEEAALPGH LKVTGVNAGR LGIALLDTDG SSLLKPGTSH DATA SEQUENCE NKGQGEKVTG NSLELPFGAY VVATPEALRT KSVVPGDYEA TATFELTYR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.901 176.870 0.051 0.000 1.165 9 L CA 0.000 54.863 54.840 0.038 0.000 0.813 9 L CB 0.000 42.071 42.059 0.019 0.000 0.961 10 L N 4.015 125.265 121.223 0.044 0.000 2.288 10 L HA 0.609 4.950 4.340 0.002 0.000 0.283 10 L C -1.030 175.862 176.870 0.036 0.000 1.072 10 L CA 0.356 55.229 54.840 0.054 0.000 0.862 10 L CB 0.665 42.759 42.059 0.059 0.000 1.245 10 L HN 0.428 nan 8.230 nan 0.000 0.432 11 D N 0.990 121.411 120.400 0.034 0.000 2.738 11 D HA 0.462 5.103 4.640 0.002 0.000 0.229 11 D C -1.017 175.278 176.300 -0.007 0.000 1.200 11 D CA -0.856 53.147 54.000 0.004 0.000 0.746 11 D CB 1.076 41.862 40.800 -0.023 0.000 1.597 11 D HN 0.272 nan 8.370 nan 0.000 0.471 12 R N 1.321 121.810 120.500 -0.019 0.000 2.690 12 R HA -0.080 4.261 4.340 0.002 0.000 0.306 12 R C -2.702 173.678 176.300 0.134 0.000 0.979 12 R CA 0.060 56.141 56.100 -0.033 0.000 0.761 12 R CB -1.150 29.072 30.300 -0.131 0.000 2.077 12 R HN 0.273 nan 8.270 nan 0.000 0.486 13 P HA 0.080 nan 4.420 nan 0.000 0.272 13 P C 0.001 177.477 177.300 0.294 0.000 1.223 13 P CA 0.502 63.727 63.100 0.209 0.000 0.784 13 P CB 0.616 32.418 31.700 0.171 0.000 0.923 14 c N 0.356 119.042 118.600 0.145 0.000 4.184 14 c HA -0.141 4.430 4.570 0.002 0.000 0.295 14 c C 1.321 175.485 174.090 0.124 0.000 1.477 14 c CA 0.785 57.156 56.329 0.069 0.000 2.037 14 c CB -3.785 38.750 42.510 0.041 0.000 1.282 14 c HN 0.736 nan 8.230 nan 0.000 0.783 15 H N -1.339 117.816 119.070 0.141 0.000 2.690 15 H HA 0.512 5.069 4.556 0.002 0.000 0.365 15 H C 0.102 175.495 175.328 0.108 0.000 1.142 15 H CA -0.339 55.799 56.048 0.150 0.000 1.417 15 H CB 0.723 30.550 29.762 0.108 0.000 1.446 15 H HN 0.216 nan 8.280 nan 0.000 0.599 16 V N 2.622 122.627 119.914 0.151 0.000 2.585 16 V HA -0.087 4.034 4.120 0.002 0.000 0.296 16 V C 1.247 177.363 176.094 0.037 0.000 1.035 16 V CA 0.145 62.494 62.300 0.082 0.000 1.084 16 V CB 0.850 32.769 31.823 0.160 0.000 0.953 16 V HN 0.920 nan 8.190 nan 0.000 0.483 17 S N 4.201 119.872 115.700 -0.048 0.000 2.568 17 S HA 0.188 4.659 4.470 0.002 0.000 0.282 17 S C 1.560 176.190 174.600 0.050 0.000 1.338 17 S CA 0.060 58.243 58.200 -0.029 0.000 1.045 17 S CB 1.152 64.323 63.200 -0.049 0.000 0.873 17 S HN 1.036 nan 8.310 nan 0.000 0.516 18 G N 2.330 111.173 108.800 0.071 0.000 2.450 18 G HA2 -0.170 3.791 3.960 0.002 0.000 0.220 18 G HA3 -0.170 3.791 3.960 0.002 0.000 0.220 18 G C 1.178 176.108 174.900 0.049 0.000 1.130 18 G CA 1.309 46.450 45.100 0.068 0.000 0.760 18 G HN 0.932 nan 8.290 nan 0.000 0.557 19 D N 0.679 121.101 120.400 0.037 0.000 2.120 19 D HA -0.036 4.606 4.640 0.002 0.000 0.202 19 D C 2.513 178.837 176.300 0.040 0.000 0.972 19 D CA 1.645 55.665 54.000 0.033 0.000 0.837 19 D CB -0.774 40.040 40.800 0.022 0.000 0.989 19 D HN 0.535 nan 8.370 nan 0.000 0.469 20 S N -0.244 115.478 115.700 0.036 0.000 2.754 20 S HA 0.150 4.621 4.470 0.002 0.000 0.223 20 S C 1.671 176.308 174.600 0.062 0.000 0.951 20 S CA -0.116 58.112 58.200 0.046 0.000 0.954 20 S CB 0.256 63.470 63.200 0.023 0.000 0.780 20 S HN 0.325 nan 8.310 nan 0.000 0.509 21 L N 1.678 122.939 121.223 0.064 0.000 2.156 21 L HA 0.206 4.547 4.340 0.002 0.000 0.208 21 L C 0.057 176.969 176.870 0.069 0.000 1.095 21 L CA 1.292 56.175 54.840 0.072 0.000 0.770 21 L CB -0.931 41.168 42.059 0.067 0.000 0.914 21 L HN 0.396 nan 8.230 nan 0.000 0.439 22 N N 1.155 119.895 118.700 0.066 0.000 2.898 22 N HA 0.127 4.868 4.740 0.002 0.000 0.245 22 N C -0.668 174.911 175.510 0.115 0.000 1.185 22 N CA -0.214 52.871 53.050 0.060 0.000 0.879 22 N CB 1.012 39.513 38.487 0.023 0.000 1.157 22 N HN 0.011 nan 8.380 nan 0.000 0.503 23 K N 1.781 122.254 120.400 0.122 0.000 2.130 23 K HA 0.386 4.707 4.320 0.002 0.000 0.268 23 K C 0.216 176.899 176.600 0.138 0.000 0.983 23 K CA -0.403 55.975 56.287 0.152 0.000 0.893 23 K CB 1.389 33.987 32.500 0.164 0.000 1.066 23 K HN 0.549 nan 8.250 nan 0.000 0.450 24 H N -1.651 117.341 119.070 -0.130 0.000 3.139 24 H HA 0.291 4.848 4.556 0.002 0.000 0.325 24 H C -1.294 173.898 175.328 -0.227 0.000 1.146 24 H CA -0.976 54.952 56.048 -0.199 0.000 1.351 24 H CB -0.026 29.664 29.762 -0.119 0.000 2.005 24 H HN 0.264 nan 8.280 nan 0.000 0.517 25 V N 0.690 120.326 119.914 -0.463 0.000 2.581 25 V HA 0.780 4.901 4.120 0.002 0.000 0.303 25 V C -0.584 175.137 176.094 -0.622 0.000 1.041 25 V CA -0.811 61.142 62.300 -0.578 0.000 0.907 25 V CB 1.500 32.962 31.823 -0.601 0.000 0.994 25 V HN 0.528 nan 8.190 nan 0.000 0.442 26 V N 4.931 124.517 119.914 -0.548 0.000 2.357 26 V HA 0.500 4.621 4.120 0.002 0.000 0.284 26 V C -0.415 175.468 176.094 -0.350 0.000 1.018 26 V CA -0.273 61.810 62.300 -0.362 0.000 0.841 26 V CB 0.743 32.461 31.823 -0.175 0.000 0.991 26 V HN 0.778 nan 8.190 nan 0.000 0.437 27 F N 2.609 122.598 119.950 0.065 0.000 2.396 27 F HA 0.606 5.134 4.527 0.001 0.000 0.343 27 F C 0.795 176.651 175.800 0.094 0.000 1.104 27 F CA -0.486 57.590 58.000 0.127 0.000 1.161 27 F CB 0.927 40.091 39.000 0.274 0.000 1.146 27 F HN 0.487 nan 8.300 nan 0.000 0.522 28 K N 1.675 122.224 120.400 0.248 0.000 2.354 28 K HA 0.621 4.942 4.320 0.002 0.000 0.257 28 K C -0.431 176.264 176.600 0.158 0.000 1.062 28 K CA -0.575 55.798 56.287 0.145 0.000 0.971 28 K CB 0.403 32.948 32.500 0.075 0.000 1.305 28 K HN 0.769 nan 8.250 nan 0.000 0.449 29 T N -1.021 113.645 114.554 0.185 0.000 2.906 29 T HA 0.833 5.184 4.350 0.002 0.000 0.295 29 T C -0.637 174.120 174.700 0.096 0.000 1.075 29 T CA -1.005 61.177 62.100 0.137 0.000 1.005 29 T CB 1.592 70.646 68.868 0.310 0.000 1.136 29 T HN 0.443 nan 8.240 nan 0.000 0.498 30 R N 0.633 121.116 120.500 -0.027 0.000 2.561 30 R HA 0.803 5.144 4.340 0.002 0.000 0.297 30 R C 1.127 177.378 176.300 -0.082 0.000 0.969 30 R CA -0.243 55.834 56.100 -0.038 0.000 0.879 30 R CB 1.202 31.445 30.300 -0.095 0.000 1.178 30 R HN 0.862 nan 8.270 nan 0.000 0.445 31 A N 1.577 124.409 122.820 0.020 0.000 1.842 31 A HA -0.268 4.053 4.320 0.002 0.000 0.217 31 A C 1.866 179.222 177.584 -0.379 0.000 1.206 31 A CA 2.504 54.582 52.037 0.068 0.000 0.630 31 A CB -1.085 17.986 19.000 0.119 0.000 0.839 31 A HN 0.813 nan 8.150 nan 0.000 0.447 32 S N -1.228 113.962 115.700 -0.851 0.000 2.368 32 S HA -0.140 4.331 4.470 0.002 0.000 0.225 32 S C 1.922 176.155 174.600 -0.612 0.000 1.030 32 S CA 1.327 58.607 58.200 -1.532 0.000 0.999 32 S CB -0.372 62.009 63.200 -1.364 0.000 0.844 32 S HN 0.419 nan 8.310 nan 0.000 0.459 33 R N 1.093 121.378 120.500 -0.358 0.000 2.299 33 R HA 0.172 4.513 4.340 0.002 0.000 0.197 33 R C 0.206 176.399 176.300 -0.178 0.000 0.971 33 R CA 0.765 56.754 56.100 -0.186 0.000 1.030 33 R CB -0.377 29.828 30.300 -0.158 0.000 0.932 33 R HN 0.542 nan 8.270 nan 0.000 0.477 34 D N -2.102 118.111 120.400 -0.311 0.000 2.461 34 D HA 0.071 4.712 4.640 0.002 0.000 0.266 34 D C 0.619 176.623 176.300 -0.493 0.000 1.085 34 D CA 0.307 54.007 54.000 -0.502 0.000 0.887 34 D CB 0.045 40.299 40.800 -0.910 0.000 1.309 34 D HN 0.115 nan 8.370 nan 0.000 0.498 35 F N -1.007 118.997 119.950 0.089 0.000 2.654 35 F HA 0.221 4.748 4.527 0.001 0.000 0.303 35 F C 0.901 176.901 175.800 0.333 0.000 1.099 35 F CA -0.573 57.526 58.000 0.166 0.000 1.270 35 F CB 0.584 39.668 39.000 0.141 0.000 1.024 35 F HN -0.102 nan 8.300 nan 0.000 0.548 36 W N -1.124 120.189 121.300 0.023 0.000 2.842 36 W HA 0.236 4.897 4.660 0.001 0.000 0.267 36 W C -0.348 175.846 176.519 -0.542 0.000 1.219 36 W CA -0.486 56.715 57.345 -0.239 0.000 1.458 36 W CB -0.241 29.063 29.460 -0.260 0.000 1.006 36 W HN -0.187 nan 8.180 nan 0.000 0.603 37 Y N -0.268 120.172 120.300 0.234 0.000 2.512 37 Y HA 0.456 5.007 4.550 0.001 0.000 0.348 37 Y C -1.970 173.975 175.900 0.075 0.000 0.990 37 Y CA -3.159 55.016 58.100 0.126 0.000 1.033 37 Y CB 0.517 39.037 38.460 0.100 0.000 1.259 37 Y HN -0.441 nan 8.280 nan 0.000 0.461 38 P HA -0.064 nan 4.420 nan 0.000 0.266 38 P C -1.635 175.716 177.300 0.085 0.000 1.186 38 P CA -0.542 62.623 63.100 0.110 0.000 0.767 38 P CB 0.384 32.138 31.700 0.089 0.000 0.820 39 P HA -0.043 nan 4.420 nan 0.000 0.226 39 P C 0.666 178.001 177.300 0.059 0.000 1.153 39 P CA 1.263 64.382 63.100 0.031 0.000 0.777 39 P CB -0.081 31.610 31.700 -0.015 0.000 0.794 40 G N 1.177 110.024 108.800 0.079 0.000 2.204 40 G HA2 -0.207 3.754 3.960 0.002 0.000 0.244 40 G HA3 -0.207 3.754 3.960 0.002 0.000 0.244 40 G C -0.051 174.989 174.900 0.232 0.000 1.062 40 G CA 0.062 45.258 45.100 0.159 0.000 0.798 40 G HN 0.714 nan 8.290 nan 0.000 0.496 41 R N -1.710 118.850 120.500 0.100 0.000 2.764 41 R HA 0.812 5.153 4.340 0.002 0.000 0.270 41 R C 0.202 176.489 176.300 -0.021 0.000 1.014 41 R CA -0.346 55.843 56.100 0.150 0.000 0.904 41 R CB 0.727 31.055 30.300 0.047 0.000 1.236 41 R HN 0.683 nan 8.270 nan 0.000 0.466 42 S N 0.109 115.858 115.700 0.081 0.000 2.707 42 S HA 0.611 5.082 4.470 0.002 0.000 0.276 42 S C -2.301 172.339 174.600 0.067 0.000 1.179 42 S CA -1.301 56.922 58.200 0.038 0.000 0.992 42 S CB 1.021 64.327 63.200 0.178 0.000 1.030 42 S HN 0.479 nan 8.310 nan 0.000 0.554 43 P HA 0.254 nan 4.420 nan 0.000 0.272 43 P C -0.600 176.810 177.300 0.184 0.000 1.223 43 P CA -0.293 62.852 63.100 0.074 0.000 0.784 43 P CB 0.092 31.830 31.700 0.063 0.000 0.923 44 T N 2.960 117.608 114.554 0.156 0.000 2.817 44 T HA 0.084 4.435 4.350 0.002 0.000 0.295 44 T C 0.197 175.038 174.700 0.236 0.000 0.958 44 T CA 0.093 62.353 62.100 0.266 0.000 1.157 44 T CB -0.220 68.775 68.868 0.210 0.000 0.898 44 T HN 0.266 nan 8.240 nan 0.000 0.536 45 E N 2.084 122.465 120.200 0.302 0.000 2.197 45 E HA 0.299 4.650 4.350 0.002 0.000 0.281 45 E C -0.219 176.496 176.600 0.192 0.000 0.995 45 E CA -0.244 56.251 56.400 0.157 0.000 0.808 45 E CB 1.720 31.399 29.700 -0.036 0.000 1.093 45 E HN 0.520 nan 8.360 nan 0.000 0.394 46 S N 3.490 119.269 115.700 0.133 0.000 2.462 46 S HA 0.648 5.119 4.470 0.002 0.000 0.294 46 S C -0.927 173.786 174.600 0.189 0.000 1.144 46 S CA -0.725 57.556 58.200 0.136 0.000 1.088 46 S CB 0.019 63.246 63.200 0.044 0.000 1.009 46 S HN 0.364 nan 8.310 nan 0.000 0.484 47 F N 2.569 122.527 119.950 0.012 0.000 2.565 47 F HA 0.821 5.350 4.527 0.003 0.000 0.313 47 F C -1.390 174.444 175.800 0.057 0.000 1.091 47 F CA -1.260 56.743 58.000 0.006 0.000 0.915 47 F CB 0.871 39.864 39.000 -0.012 0.000 1.208 47 F HN 0.235 nan 8.300 nan 0.000 0.453 48 V N 4.507 124.426 119.914 0.008 0.000 2.495 48 V HA 0.480 4.602 4.120 0.002 0.000 0.298 48 V C -0.119 175.965 176.094 -0.016 0.000 1.031 48 V CA -0.759 61.485 62.300 -0.094 0.000 0.871 48 V CB 1.688 33.457 31.823 -0.089 0.000 0.988 48 V HN 0.789 nan 8.190 nan 0.000 0.432 49 I N 4.746 125.281 120.570 -0.059 0.000 2.362 49 I HA 0.513 4.684 4.170 0.002 0.000 0.289 49 I C 0.151 176.223 176.117 -0.075 0.000 0.994 49 I CA -0.452 60.810 61.300 -0.063 0.000 1.158 49 I CB 1.466 39.335 38.000 -0.219 0.000 1.315 49 I HN 0.597 nan 8.210 nan 0.000 0.451 50 R N 7.424 127.895 120.500 -0.048 0.000 2.294 50 R HA 0.603 4.944 4.340 0.002 0.000 0.319 50 R C -1.485 174.780 176.300 -0.058 0.000 0.984 50 R CA -0.525 55.541 56.100 -0.058 0.000 0.861 50 R CB 0.954 31.223 30.300 -0.052 0.000 1.104 50 R HN 0.617 nan 8.270 nan 0.000 0.451 51 L N 4.162 125.344 121.223 -0.069 0.000 2.282 51 L HA 0.376 4.717 4.340 0.002 0.000 0.288 51 L C 0.232 176.996 176.870 -0.177 0.000 1.033 51 L CA -0.761 54.020 54.840 -0.098 0.000 0.807 51 L CB 1.591 43.626 42.059 -0.041 0.000 1.209 51 L HN 0.583 nan 8.230 nan 0.000 0.423 52 E N 2.505 122.507 120.200 -0.329 0.000 2.280 52 E HA 0.090 4.441 4.350 0.002 0.000 0.264 52 E C 0.152 176.603 176.600 -0.250 0.000 1.064 52 E CA -0.468 55.731 56.400 -0.335 0.000 0.900 52 E CB 0.835 30.230 29.700 -0.507 0.000 1.123 52 E HN 0.475 nan 8.360 nan 0.000 0.418 53 N N 0.205 118.813 118.700 -0.154 0.000 2.714 53 N HA -0.210 4.532 4.740 0.002 0.000 0.252 53 N C -1.355 174.029 175.510 -0.210 0.000 1.014 53 N CA 0.468 53.451 53.050 -0.113 0.000 0.735 53 N CB -0.941 37.588 38.487 0.070 0.000 0.924 53 N HN 0.388 nan 8.380 nan 0.000 0.540 54 c N 0.733 119.098 118.600 -0.391 0.000 2.698 54 c HA 0.611 5.182 4.570 0.002 0.000 0.309 54 c C -0.414 173.350 174.090 -0.542 0.000 1.186 54 c CA -0.705 55.429 56.329 -0.324 0.000 1.474 54 c CB 1.482 43.903 42.510 -0.148 0.000 2.020 54 c HN 0.474 nan 8.230 nan 0.000 0.474 55 H N 2.065 121.151 119.070 0.026 0.000 2.834 55 H HA 0.528 5.085 4.556 0.001 0.000 0.369 55 H C 0.748 176.088 175.328 0.020 0.000 1.174 55 H CA 0.243 56.303 56.048 0.019 0.000 1.165 55 H CB 1.776 31.550 29.762 0.020 0.000 1.820 55 H HN 0.805 nan 8.280 nan 0.000 0.558 56 A N 0.499 123.416 122.820 0.162 0.000 1.953 56 A HA -0.269 4.052 4.320 0.002 0.000 0.212 56 A C 2.211 179.840 177.584 0.074 0.000 1.250 56 A CA 3.228 55.319 52.037 0.089 0.000 0.726 56 A CB -1.477 17.562 19.000 0.066 0.000 0.837 56 A HN 0.763 nan 8.150 nan 0.000 0.481 57 T N -1.031 113.561 114.554 0.064 0.000 2.918 57 T HA 0.024 4.375 4.350 0.002 0.000 0.271 57 T C 1.512 176.244 174.700 0.053 0.000 1.104 57 T CA 1.998 64.127 62.100 0.047 0.000 1.114 57 T CB -0.488 68.400 68.868 0.034 0.000 0.855 57 T HN 0.702 nan 8.240 nan 0.000 0.518 58 A N -0.034 122.831 122.820 0.076 0.000 2.095 58 A HA 0.321 4.642 4.320 0.002 0.000 0.212 58 A C 2.244 179.863 177.584 0.057 0.000 1.162 58 A CA 0.707 52.787 52.037 0.072 0.000 0.753 58 A CB -0.371 18.691 19.000 0.102 0.000 0.840 58 A HN 0.398 nan 8.150 nan 0.000 0.468 59 V N 0.584 120.532 119.914 0.056 0.000 2.259 59 V HA -0.352 3.769 4.120 0.002 0.000 0.245 59 V C 2.777 178.888 176.094 0.029 0.000 1.024 59 V CA 2.402 64.729 62.300 0.045 0.000 1.022 59 V CB -1.660 30.204 31.823 0.068 0.000 0.663 59 V HN 0.537 nan 8.190 nan 0.000 0.480 60 G N -0.770 108.048 108.800 0.030 0.000 2.568 60 G HA2 -0.278 3.683 3.960 0.002 0.000 0.220 60 G HA3 -0.278 3.683 3.960 0.002 0.000 0.220 60 G C 1.501 176.405 174.900 0.007 0.000 1.104 60 G CA 1.217 46.323 45.100 0.011 0.000 0.738 60 G HN 0.628 nan 8.290 nan 0.000 0.574 61 K N -0.840 119.572 120.400 0.019 0.000 2.284 61 K HA 0.283 4.605 4.320 0.002 0.000 0.198 61 K C 2.072 178.692 176.600 0.033 0.000 1.048 61 K CA 0.216 56.517 56.287 0.024 0.000 0.987 61 K CB 0.214 32.733 32.500 0.033 0.000 0.800 61 K HN 0.356 nan 8.250 nan 0.000 0.486 62 I N -0.333 120.258 120.570 0.033 0.000 2.810 62 I HA 0.017 4.188 4.170 0.002 0.000 0.262 62 I C 0.474 176.584 176.117 -0.010 0.000 1.131 62 I CA 0.105 61.441 61.300 0.059 0.000 1.453 62 I CB 0.929 38.983 38.000 0.089 0.000 1.161 62 I HN -0.172 nan 8.210 nan 0.000 0.444 63 V N -0.300 119.552 119.914 -0.104 0.000 3.087 63 V HA 0.434 4.555 4.120 0.002 0.000 0.306 63 V C -1.080 174.912 176.094 -0.169 0.000 1.187 63 V CA -0.316 61.822 62.300 -0.270 0.000 0.999 63 V CB 2.450 33.932 31.823 -0.568 0.000 1.049 63 V HN 0.058 nan 8.190 nan 0.000 0.431 64 T N 6.373 120.812 114.554 -0.193 0.000 2.859 64 T HA 0.681 5.032 4.350 0.002 0.000 0.281 64 T C -0.716 173.870 174.700 -0.190 0.000 1.005 64 T CA -0.311 61.716 62.100 -0.120 0.000 1.025 64 T CB 1.157 69.967 68.868 -0.097 0.000 0.977 64 T HN 0.539 nan 8.240 nan 0.000 0.458 65 L N 3.003 124.161 121.223 -0.108 0.000 2.325 65 L HA 0.603 4.944 4.340 0.002 0.000 0.281 65 L C -0.074 176.671 176.870 -0.208 0.000 1.004 65 L CA -0.709 53.970 54.840 -0.269 0.000 0.823 65 L CB 1.609 43.659 42.059 -0.015 0.000 1.236 65 L HN 0.622 nan 8.230 nan 0.000 0.415 66 T N 1.442 115.735 114.554 -0.436 0.000 2.900 66 T HA 0.576 4.927 4.350 0.002 0.000 0.295 66 T C -0.793 173.708 174.700 -0.333 0.000 1.044 66 T CA -0.495 61.466 62.100 -0.231 0.000 0.995 66 T CB 1.663 70.448 68.868 -0.138 0.000 1.072 66 T HN 0.070 nan 8.240 nan 0.000 0.473 67 F N 2.217 122.157 119.950 -0.016 0.000 2.388 67 F HA 0.480 5.007 4.527 -0.000 0.000 0.358 67 F C 0.799 176.596 175.800 -0.005 0.000 1.122 67 F CA -0.788 57.224 58.000 0.019 0.000 1.056 67 F CB 1.252 40.268 39.000 0.027 0.000 1.155 67 F HN 0.175 nan 8.300 nan 0.000 0.461 68 K N 2.186 122.667 120.400 0.135 0.000 2.156 68 K HA 0.908 5.230 4.320 0.002 0.000 0.250 68 K C -0.103 176.553 176.600 0.092 0.000 0.955 68 K CA -1.048 55.287 56.287 0.080 0.000 0.855 68 K CB 2.195 34.710 32.500 0.026 0.000 1.101 68 K HN 0.818 nan 8.250 nan 0.000 0.434 69 G N 0.070 108.907 108.800 0.062 0.000 2.338 69 G HA2 0.092 4.053 3.960 0.002 0.000 0.295 69 G HA3 0.092 4.053 3.960 0.002 0.000 0.295 69 G C -1.341 173.579 174.900 0.033 0.000 1.461 69 G CA -0.888 44.242 45.100 0.051 0.000 0.817 69 G HN 0.340 nan 8.290 nan 0.000 0.556 70 T N 1.160 115.729 114.554 0.025 0.000 2.799 70 T HA 0.349 4.700 4.350 0.002 0.000 0.296 70 T C 0.502 175.210 174.700 0.014 0.000 0.947 70 T CA 0.261 62.371 62.100 0.017 0.000 1.141 70 T CB 1.132 70.008 68.868 0.013 0.000 0.891 70 T HN 0.596 nan 8.240 nan 0.000 0.533 71 E N 2.194 122.402 120.200 0.014 0.000 2.366 71 E HA 0.116 4.467 4.350 0.002 0.000 0.266 71 E C -0.123 176.482 176.600 0.009 0.000 1.051 71 E CA -0.624 55.785 56.400 0.016 0.000 0.884 71 E CB 0.618 30.329 29.700 0.018 0.000 1.006 71 E HN 0.473 nan 8.360 nan 0.000 0.417 72 E N 3.313 123.521 120.200 0.013 0.000 1.993 72 E HA 0.237 4.588 4.350 0.002 0.000 0.271 72 E C 0.258 176.853 176.600 -0.009 0.000 1.008 72 E CA 0.234 56.628 56.400 -0.010 0.000 0.814 72 E CB 0.574 30.254 29.700 -0.033 0.000 1.098 72 E HN 0.608 nan 8.360 nan 0.000 0.407 73 A N 4.619 127.432 122.820 -0.011 0.000 2.023 73 A HA -0.297 4.024 4.320 0.002 0.000 0.223 73 A C 2.051 179.624 177.584 -0.018 0.000 1.180 73 A CA 2.353 54.384 52.037 -0.010 0.000 0.659 73 A CB -0.731 18.261 19.000 -0.014 0.000 0.817 73 A HN 0.732 nan 8.150 nan 0.000 0.466 74 A N -1.836 120.961 122.820 -0.037 0.000 2.123 74 A HA 0.442 4.763 4.320 0.002 0.000 0.214 74 A C 0.930 178.474 177.584 -0.066 0.000 1.152 74 A CA 0.629 52.635 52.037 -0.052 0.000 0.728 74 A CB -0.098 18.860 19.000 -0.070 0.000 0.814 74 A HN 0.441 nan 8.150 nan 0.000 0.464 75 L N 0.693 121.876 121.223 -0.066 0.000 2.470 75 L HA 0.298 4.640 4.340 0.002 0.000 0.253 75 L C -2.826 174.105 176.870 0.101 0.000 1.163 75 L CA -2.003 52.782 54.840 -0.091 0.000 0.932 75 L CB 1.836 43.679 42.059 -0.361 0.000 1.213 75 L HN -0.060 nan 8.230 nan 0.000 0.485 76 P HA 0.024 nan 4.420 nan 0.000 0.263 76 P C 0.996 178.398 177.300 0.171 0.000 1.175 76 P CA 0.962 64.126 63.100 0.105 0.000 0.761 76 P CB 0.736 32.476 31.700 0.065 0.000 0.794 77 G N 0.902 109.746 108.800 0.072 0.000 2.179 77 G HA2 -0.218 3.744 3.960 0.002 0.000 0.260 77 G HA3 -0.218 3.744 3.960 0.002 0.000 0.260 77 G C -0.056 174.732 174.900 -0.186 0.000 0.977 77 G CA -0.029 45.046 45.100 -0.042 0.000 0.641 77 G HN 0.654 nan 8.290 nan 0.000 0.533 78 H N -0.932 118.105 119.070 -0.054 0.000 2.616 78 H HA 0.736 5.293 4.556 0.002 0.000 0.353 78 H C 0.605 175.888 175.328 -0.074 0.000 1.170 78 H CA -0.775 55.220 56.048 -0.089 0.000 1.212 78 H CB 1.203 30.901 29.762 -0.108 0.000 1.653 78 H HN 0.184 nan 8.280 nan 0.000 0.537 79 L N 1.506 122.745 121.223 0.026 0.000 2.395 79 L HA 0.270 4.611 4.340 0.002 0.000 0.269 79 L C 0.618 177.483 176.870 -0.010 0.000 1.133 79 L CA -0.448 54.394 54.840 0.002 0.000 0.812 79 L CB 0.722 42.773 42.059 -0.012 0.000 1.125 79 L HN 0.437 nan 8.230 nan 0.000 0.452 80 K N 0.977 121.371 120.400 -0.009 0.000 2.168 80 K HA 0.422 4.743 4.320 0.002 0.000 0.258 80 K C -0.939 175.646 176.600 -0.025 0.000 1.010 80 K CA -0.415 55.857 56.287 -0.025 0.000 0.929 80 K CB 1.438 33.930 32.500 -0.013 0.000 0.998 80 K HN 0.303 nan 8.250 nan 0.000 0.479 81 V N 2.037 121.925 119.914 -0.043 0.000 2.815 81 V HA 0.383 4.504 4.120 0.002 0.000 0.314 81 V C -0.337 175.764 176.094 0.011 0.000 1.064 81 V CA -0.456 61.835 62.300 -0.015 0.000 0.952 81 V CB 2.203 33.970 31.823 -0.093 0.000 1.020 81 V HN 1.089 nan 8.190 nan 0.000 0.439 82 T N 1.073 115.660 114.554 0.054 0.000 2.948 82 T HA 0.912 5.263 4.350 0.002 0.000 0.285 82 T C 0.230 174.969 174.700 0.065 0.000 1.019 82 T CA 0.149 62.276 62.100 0.046 0.000 1.013 82 T CB 1.455 70.349 68.868 0.043 0.000 1.117 82 T HN 2.133 nan 8.240 nan 0.000 0.533 83 G N -0.412 108.415 108.800 0.046 0.000 2.610 83 G HA2 -0.099 3.863 3.960 0.002 0.000 0.304 83 G HA3 -0.099 3.863 3.960 0.002 0.000 0.304 83 G C 0.697 175.621 174.900 0.040 0.000 1.309 83 G CA 0.376 45.506 45.100 0.051 0.000 0.906 83 G HN 1.872 nan 8.290 nan 0.000 0.521 84 V N -2.201 117.740 119.914 0.045 0.000 2.568 84 V HA -0.106 4.015 4.120 0.002 0.000 0.253 84 V C 1.776 177.882 176.094 0.021 0.000 1.072 84 V CA 2.762 65.083 62.300 0.034 0.000 1.084 84 V CB -0.755 31.095 31.823 0.045 0.000 0.676 84 V HN 0.609 nan 8.190 nan 0.000 0.469 85 N N 1.082 119.796 118.700 0.024 0.000 2.314 85 N HA 0.506 5.247 4.740 0.002 0.000 0.200 85 N C 0.569 176.037 175.510 -0.071 0.000 1.135 85 N CA 0.408 53.439 53.050 -0.032 0.000 0.835 85 N CB 0.139 38.587 38.487 -0.065 0.000 0.989 85 N HN 0.647 nan 8.380 nan 0.000 0.478 86 A N 0.468 123.266 122.820 -0.036 0.000 2.545 86 A HA 0.409 4.730 4.320 0.002 0.000 0.253 86 A C 1.524 179.072 177.584 -0.061 0.000 1.074 86 A CA 0.741 52.751 52.037 -0.045 0.000 0.760 86 A CB -0.526 18.462 19.000 -0.019 0.000 1.005 86 A HN 0.452 nan 8.150 nan 0.000 0.506 87 G N 2.442 111.193 108.800 -0.082 0.000 2.194 87 G HA2 -0.251 3.710 3.960 0.002 0.000 0.236 87 G HA3 -0.251 3.710 3.960 0.002 0.000 0.236 87 G C 0.961 175.797 174.900 -0.108 0.000 0.987 87 G CA 0.662 45.712 45.100 -0.082 0.000 0.635 87 G HN 0.795 nan 8.290 nan 0.000 0.520 88 R N -0.909 119.508 120.500 -0.139 0.000 2.257 88 R HA 0.477 4.818 4.340 0.002 0.000 0.195 88 R C 0.774 176.919 176.300 -0.260 0.000 0.921 88 R CA 0.218 56.217 56.100 -0.169 0.000 1.069 88 R CB 0.423 30.634 30.300 -0.149 0.000 1.115 88 R HN 0.354 nan 8.270 nan 0.000 0.571 89 L N 0.422 121.453 121.223 -0.319 0.000 2.334 89 L HA 0.599 4.941 4.340 0.002 0.000 0.276 89 L C -0.043 176.621 176.870 -0.343 0.000 1.014 89 L CA -0.975 53.590 54.840 -0.460 0.000 0.815 89 L CB 2.078 43.708 42.059 -0.715 0.000 1.268 89 L HN 0.067 nan 8.230 nan 0.000 0.428 90 G N 2.860 111.463 108.800 -0.328 0.000 2.519 90 G HA2 0.663 4.624 3.960 0.002 0.000 0.307 90 G HA3 0.663 4.624 3.960 0.002 0.000 0.307 90 G C -1.023 173.765 174.900 -0.185 0.000 1.266 90 G CA -0.460 44.511 45.100 -0.216 0.000 0.970 90 G HN 0.263 nan 8.290 nan 0.000 0.481 91 I N 1.560 122.068 120.570 -0.104 0.000 2.339 91 I HA 0.453 4.624 4.170 0.002 0.000 0.290 91 I C 0.570 176.615 176.117 -0.121 0.000 0.994 91 I CA -0.923 60.291 61.300 -0.144 0.000 1.191 91 I CB 1.030 38.969 38.000 -0.100 0.000 1.343 91 I HN 0.527 nan 8.210 nan 0.000 0.458 92 A N 7.976 130.615 122.820 -0.302 0.000 2.290 92 A HA 0.706 5.027 4.320 0.002 0.000 0.310 92 A C -0.438 176.863 177.584 -0.471 0.000 1.202 92 A CA -0.484 51.215 52.037 -0.562 0.000 0.837 92 A CB 0.651 18.975 19.000 -1.125 0.000 1.139 92 A HN 0.717 nan 8.150 nan 0.000 0.509 93 L N 3.341 124.351 121.223 -0.355 0.000 2.287 93 L HA 0.399 4.740 4.340 0.002 0.000 0.287 93 L C -0.690 176.100 176.870 -0.134 0.000 1.022 93 L CA -0.324 54.373 54.840 -0.237 0.000 0.814 93 L CB 1.347 43.194 42.059 -0.352 0.000 1.217 93 L HN 0.602 nan 8.230 nan 0.000 0.420 94 L N 3.226 124.446 121.223 -0.004 0.000 2.282 94 L HA 0.329 4.670 4.340 0.002 0.000 0.288 94 L C 0.235 177.217 176.870 0.186 0.000 1.033 94 L CA -0.516 54.378 54.840 0.091 0.000 0.807 94 L CB 1.535 43.682 42.059 0.147 0.000 1.209 94 L HN 0.553 nan 8.230 nan 0.000 0.423 95 D N 1.031 121.557 120.400 0.211 0.000 2.369 95 D HA -0.026 4.615 4.640 0.002 0.000 0.241 95 D C 1.339 177.720 176.300 0.135 0.000 1.271 95 D CA 0.187 54.387 54.000 0.332 0.000 0.942 95 D CB 1.348 42.330 40.800 0.302 0.000 1.129 95 D HN 0.703 nan 8.370 nan 0.000 0.476 96 T N -1.468 113.082 114.554 -0.007 0.000 2.849 96 T HA -0.252 4.099 4.350 0.002 0.000 0.270 96 T C 1.065 175.730 174.700 -0.058 0.000 1.066 96 T CA 1.493 63.478 62.100 -0.191 0.000 1.130 96 T CB -0.276 68.439 68.868 -0.255 0.000 0.864 96 T HN 0.489 nan 8.240 nan 0.000 0.481 97 D N 1.598 122.012 120.400 0.022 0.000 2.392 97 D HA 0.127 4.768 4.640 0.002 0.000 0.228 97 D C 1.702 178.013 176.300 0.019 0.000 1.003 97 D CA 0.637 54.649 54.000 0.020 0.000 0.917 97 D CB -1.210 39.611 40.800 0.036 0.000 0.890 97 D HN 0.638 nan 8.370 nan 0.000 0.532 98 G N -1.005 107.807 108.800 0.020 0.000 2.166 98 G HA2 -0.348 3.613 3.960 0.002 0.000 0.260 98 G HA3 -0.348 3.613 3.960 0.002 0.000 0.260 98 G C 1.003 175.941 174.900 0.062 0.000 0.986 98 G CA 0.773 45.893 45.100 0.034 0.000 0.683 98 G HN 0.478 nan 8.290 nan 0.000 0.527 99 S N -1.378 114.364 115.700 0.070 0.000 3.330 99 S HA 0.294 4.765 4.470 0.002 0.000 0.259 99 S C 0.961 175.615 174.600 0.090 0.000 1.095 99 S CA 0.575 58.824 58.200 0.080 0.000 0.841 99 S CB 0.383 63.617 63.200 0.056 0.000 0.890 99 S HN 0.479 nan 8.310 nan 0.000 0.446 100 S N 2.822 118.568 115.700 0.076 0.000 2.537 100 S HA 0.261 4.732 4.470 0.002 0.000 0.286 100 S C -0.356 174.286 174.600 0.070 0.000 1.299 100 S CA -0.237 58.005 58.200 0.070 0.000 1.067 100 S CB 0.298 63.538 63.200 0.066 0.000 0.864 100 S HN 0.318 nan 8.310 nan 0.000 0.494 101 L N 4.968 126.215 121.223 0.040 0.000 2.418 101 L HA 0.289 4.630 4.340 0.002 0.000 0.274 101 L C -0.178 176.688 176.870 -0.006 0.000 1.135 101 L CA 0.355 55.182 54.840 -0.022 0.000 0.870 101 L CB 0.208 42.222 42.059 -0.075 0.000 1.154 101 L HN 0.673 nan 8.230 nan 0.000 0.462 102 L N 6.483 127.705 121.223 -0.003 0.000 2.389 102 L HA 0.256 4.597 4.340 0.002 0.000 0.265 102 L C 0.174 177.043 176.870 -0.001 0.000 1.167 102 L CA -0.474 54.402 54.840 0.060 0.000 1.045 102 L CB -0.446 41.696 42.059 0.139 0.000 1.351 102 L HN 0.662 nan 8.230 nan 0.000 0.419 103 K N 4.143 124.535 120.400 -0.014 0.000 2.518 103 K HA 0.067 4.388 4.320 0.002 0.000 0.276 103 K C -2.310 174.301 176.600 0.018 0.000 0.974 103 K CA -1.329 54.938 56.287 -0.034 0.000 0.986 103 K CB -0.177 32.313 32.500 -0.017 0.000 0.901 103 K HN 0.331 nan 8.250 nan 0.000 0.497 104 P HA -0.036 nan 4.420 nan 0.000 0.267 104 P C 0.585 177.914 177.300 0.049 0.000 1.209 104 P CA 0.801 63.932 63.100 0.052 0.000 0.763 104 P CB 0.769 32.488 31.700 0.032 0.000 0.816 105 G N 1.953 110.791 108.800 0.062 0.000 2.234 105 G HA2 -0.216 3.745 3.960 0.002 0.000 0.235 105 G HA3 -0.216 3.745 3.960 0.002 0.000 0.235 105 G C 0.356 175.275 174.900 0.032 0.000 0.997 105 G CA 0.282 45.403 45.100 0.034 0.000 0.623 105 G HN 0.770 nan 8.290 nan 0.000 0.514 106 T N 0.032 114.616 114.554 0.049 0.000 2.922 106 T HA 0.677 5.028 4.350 0.002 0.000 0.285 106 T C 0.628 175.370 174.700 0.070 0.000 1.005 106 T CA 0.626 62.754 62.100 0.047 0.000 1.061 106 T CB 1.770 70.666 68.868 0.046 0.000 1.007 106 T HN 1.473 nan 8.240 nan 0.000 0.502 107 S N 1.053 116.785 115.700 0.053 0.000 2.601 107 S HA 0.272 4.743 4.470 0.002 0.000 0.271 107 S C -0.015 174.665 174.600 0.134 0.000 1.305 107 S CA -0.822 57.422 58.200 0.072 0.000 1.022 107 S CB 0.004 63.218 63.200 0.023 0.000 0.940 107 S HN 1.081 nan 8.310 nan 0.000 0.525 108 H N 1.851 120.997 119.070 0.125 0.000 2.928 108 H HA 0.207 4.766 4.556 0.006 0.000 0.338 108 H C -0.305 175.097 175.328 0.122 0.000 1.047 108 H CA 0.062 56.230 56.048 0.200 0.000 1.435 108 H CB 0.059 30.012 29.762 0.318 0.000 1.428 108 H HN 0.549 nan 8.280 nan 0.000 0.590 109 N N 3.844 122.316 118.700 -0.380 0.000 2.405 109 N HA 0.096 4.837 4.740 0.002 0.000 0.260 109 N C -0.219 174.905 175.510 -0.643 0.000 1.152 109 N CA 0.171 52.992 53.050 -0.382 0.000 0.948 109 N CB 0.636 39.047 38.487 -0.126 0.000 1.111 109 N HN 0.799 nan 8.380 nan 0.000 0.485 110 K N 1.286 121.428 120.400 -0.431 0.000 2.453 110 K HA 0.429 4.750 4.320 0.002 0.000 0.280 110 K C 1.176 177.710 176.600 -0.110 0.000 1.045 110 K CA 0.253 56.398 56.287 -0.238 0.000 1.059 110 K CB -0.608 31.831 32.500 -0.101 0.000 0.901 110 K HN 0.819 nan 8.250 nan 0.000 0.475 111 G N 0.220 109.007 108.800 -0.023 0.000 2.390 111 G HA2 -0.142 3.819 3.960 0.002 0.000 0.202 111 G HA3 -0.142 3.819 3.960 0.002 0.000 0.202 111 G C 0.055 174.973 174.900 0.029 0.000 1.210 111 G CA -0.071 45.033 45.100 0.006 0.000 1.271 111 G HN 1.139 nan 8.290 nan 0.000 0.543 112 Q N 1.266 121.073 119.800 0.013 0.000 3.237 112 Q HA 0.206 4.547 4.340 0.002 0.000 0.397 112 Q C 1.608 177.619 176.000 0.019 0.000 1.085 112 Q CA 2.503 58.314 55.803 0.013 0.000 1.207 112 Q CB -0.405 28.339 28.738 0.010 0.000 1.109 112 Q HN 2.491 nan 8.270 nan 0.000 0.476 113 G N 2.840 111.635 108.800 -0.009 0.000 2.420 113 G HA2 -0.297 3.664 3.960 0.002 0.000 0.221 113 G HA3 -0.297 3.664 3.960 0.002 0.000 0.221 113 G C -0.308 174.547 174.900 -0.075 0.000 1.117 113 G CA 0.152 45.224 45.100 -0.045 0.000 0.657 113 G HN 0.668 nan 8.290 nan 0.000 0.512 114 E N 1.241 121.415 120.200 -0.044 0.000 2.481 114 E HA 0.356 4.707 4.350 0.002 0.000 0.263 114 E C 0.175 176.742 176.600 -0.054 0.000 0.992 114 E CA 0.540 56.902 56.400 -0.064 0.000 0.938 114 E CB 0.632 30.334 29.700 0.002 0.000 0.933 114 E HN 0.396 nan 8.360 nan 0.000 0.453 115 K N 1.810 122.169 120.400 -0.069 0.000 2.450 115 K HA 0.348 4.669 4.320 0.002 0.000 0.257 115 K C -0.864 175.718 176.600 -0.030 0.000 0.953 115 K CA -0.458 55.800 56.287 -0.048 0.000 0.844 115 K CB 1.276 33.739 32.500 -0.060 0.000 1.103 115 K HN 0.426 nan 8.250 nan 0.000 0.429 116 V N 3.258 123.168 119.914 -0.007 0.000 2.223 116 V HA 0.334 4.455 4.120 0.002 0.000 0.249 116 V C 0.361 176.464 176.094 0.015 0.000 1.233 116 V CA 0.482 62.791 62.300 0.015 0.000 1.131 116 V CB 0.080 31.926 31.823 0.038 0.000 1.298 116 V HN 0.885 nan 8.190 nan 0.000 0.498 117 T N 2.732 117.287 114.554 0.002 0.000 2.781 117 T HA 0.705 5.056 4.350 0.002 0.000 0.305 117 T C 1.063 175.771 174.700 0.013 0.000 1.001 117 T CA 0.432 62.533 62.100 0.002 0.000 0.950 117 T CB 0.315 69.175 68.868 -0.013 0.000 0.955 117 T HN 2.390 nan 8.240 nan 0.000 0.471 118 G N 2.062 110.881 108.800 0.031 0.000 2.509 118 G HA2 -0.058 3.903 3.960 0.002 0.000 0.259 118 G HA3 -0.058 3.903 3.960 0.002 0.000 0.259 118 G C 1.153 176.108 174.900 0.092 0.000 1.169 118 G CA 0.760 45.887 45.100 0.045 0.000 0.953 118 G HN 1.552 nan 8.290 nan 0.000 0.563 119 N N 0.040 118.789 118.700 0.082 0.000 2.412 119 N HA 0.503 5.245 4.740 0.002 0.000 0.184 119 N C 1.454 176.915 175.510 -0.083 0.000 1.101 119 N CA 2.133 55.259 53.050 0.126 0.000 0.881 119 N CB 0.017 38.562 38.487 0.097 0.000 0.969 119 N HN 1.875 nan 8.380 nan 0.000 0.459 120 S N -0.664 115.002 115.700 -0.056 0.000 2.738 120 S HA 0.740 5.211 4.470 0.002 0.000 0.284 120 S C -0.435 174.120 174.600 -0.075 0.000 1.146 120 S CA -0.684 57.456 58.200 -0.101 0.000 0.997 120 S CB 1.492 64.645 63.200 -0.079 0.000 1.081 120 S HN 0.359 nan 8.310 nan 0.000 0.553 121 L N 1.331 122.505 121.223 -0.082 0.000 2.504 121 L HA 0.510 4.851 4.340 0.002 0.000 0.265 121 L C -1.011 175.813 176.870 -0.076 0.000 0.975 121 L CA -0.116 54.688 54.840 -0.061 0.000 0.864 121 L CB 1.276 43.304 42.059 -0.051 0.000 1.212 121 L HN 0.947 nan 8.230 nan 0.000 0.416 122 E N 5.262 125.411 120.200 -0.085 0.000 2.301 122 E HA 0.438 4.789 4.350 0.002 0.000 0.275 122 E C -0.919 175.566 176.600 -0.192 0.000 1.030 122 E CA -0.594 55.735 56.400 -0.117 0.000 0.852 122 E CB 2.122 31.760 29.700 -0.103 0.000 1.060 122 E HN 0.519 nan 8.360 nan 0.000 0.401 123 L N 5.035 126.093 121.223 -0.275 0.000 2.353 123 L HA 0.315 4.656 4.340 0.002 0.000 0.270 123 L C -2.228 174.210 176.870 -0.719 0.000 1.003 123 L CA -2.054 52.452 54.840 -0.557 0.000 0.862 123 L CB 1.374 43.071 42.059 -0.603 0.000 1.221 123 L HN 0.248 nan 8.230 nan 0.000 0.430 124 P HA 0.194 nan 4.420 nan 0.000 0.280 124 P C -0.846 176.087 177.300 -0.611 0.000 1.386 124 P CA 0.039 62.854 63.100 -0.475 0.000 0.899 124 P CB 0.196 31.731 31.700 -0.276 0.000 1.098 125 F N 2.120 121.750 119.950 -0.533 0.000 2.450 125 F HA 0.709 5.237 4.527 0.001 0.000 0.328 125 F C 1.422 176.923 175.800 -0.499 0.000 1.068 125 F CA -0.219 57.415 58.000 -0.610 0.000 1.007 125 F CB 1.724 40.096 39.000 -1.047 0.000 1.251 125 F HN 0.259 nan 8.300 nan 0.000 0.492 126 G N -0.217 108.605 108.800 0.036 0.000 2.574 126 G HA2 0.750 4.711 3.960 0.002 0.000 0.299 126 G HA3 0.750 4.711 3.960 0.002 0.000 0.299 126 G C -2.092 172.981 174.900 0.288 0.000 1.298 126 G CA -0.898 44.308 45.100 0.177 0.000 0.952 126 G HN 0.867 nan 8.290 nan 0.000 0.477 127 A N 0.137 123.178 122.820 0.368 0.000 2.515 127 A HA 0.908 5.229 4.320 0.002 0.000 0.298 127 A C -1.410 176.471 177.584 0.495 0.000 1.059 127 A CA -0.758 51.471 52.037 0.320 0.000 0.698 127 A CB 1.510 20.727 19.000 0.362 0.000 1.289 127 A HN 1.940 nan 8.150 nan 0.000 0.404 128 Y N -1.028 119.428 120.300 0.259 0.000 2.571 128 Y HA 0.719 5.269 4.550 -0.000 0.000 0.341 128 Y C -1.129 174.689 175.900 -0.136 0.000 1.076 128 Y CA -1.569 56.620 58.100 0.150 0.000 1.029 128 Y CB 0.657 39.205 38.460 0.147 0.000 1.308 128 Y HN 0.491 nan 8.280 nan 0.000 0.461 129 V N 3.117 122.990 119.914 -0.069 0.000 2.567 129 V HA 0.731 4.852 4.120 0.002 0.000 0.289 129 V C -0.509 175.702 176.094 0.196 0.000 1.049 129 V CA -0.699 61.481 62.300 -0.200 0.000 0.969 129 V CB 1.192 32.786 31.823 -0.380 0.000 0.995 129 V HN 0.823 nan 8.190 nan 0.000 0.471 130 V N 3.167 123.091 119.914 0.017 0.000 3.012 130 V HA 0.888 5.009 4.120 0.002 0.000 0.307 130 V C -0.100 175.907 176.094 -0.146 0.000 1.166 130 V CA -0.256 62.108 62.300 0.107 0.000 0.974 130 V CB 2.194 34.129 31.823 0.187 0.000 1.040 130 V HN 1.191 nan 8.190 nan 0.000 0.428 131 A N 3.607 126.393 122.820 -0.055 0.000 2.302 131 A HA 0.721 5.042 4.320 0.002 0.000 0.285 131 A C 0.393 177.899 177.584 -0.131 0.000 1.105 131 A CA -0.130 51.814 52.037 -0.154 0.000 0.816 131 A CB 0.576 19.567 19.000 -0.015 0.000 1.067 131 A HN 0.973 nan 8.150 nan 0.000 0.489 132 T N 3.120 117.581 114.554 -0.155 0.000 2.932 132 T HA 0.200 4.551 4.350 0.002 0.000 0.312 132 T C -1.570 173.075 174.700 -0.091 0.000 1.071 132 T CA -0.218 61.802 62.100 -0.132 0.000 1.128 132 T CB 0.610 69.404 68.868 -0.124 0.000 0.984 132 T HN 0.456 nan 8.240 nan 0.000 0.549 133 P HA -0.102 nan 4.420 nan 0.000 0.217 133 P C 1.444 178.706 177.300 -0.062 0.000 1.148 133 P CA 0.901 63.968 63.100 -0.054 0.000 0.828 133 P CB 0.252 31.925 31.700 -0.044 0.000 0.783 134 E N -0.736 119.422 120.200 -0.070 0.000 2.076 134 E HA -0.011 4.340 4.350 0.002 0.000 0.190 134 E C 2.092 178.635 176.600 -0.096 0.000 0.979 134 E CA 1.094 57.449 56.400 -0.076 0.000 0.807 134 E CB -0.969 28.689 29.700 -0.069 0.000 0.761 134 E HN 0.124 nan 8.360 nan 0.000 0.454 135 A N 1.051 123.812 122.820 -0.098 0.000 2.070 135 A HA -0.135 4.187 4.320 0.002 0.000 0.220 135 A C 2.162 179.676 177.584 -0.116 0.000 1.159 135 A CA 1.024 52.995 52.037 -0.110 0.000 0.656 135 A CB -0.333 18.598 19.000 -0.115 0.000 0.800 135 A HN 0.218 nan 8.150 nan 0.000 0.453 136 L N -0.716 120.451 121.223 -0.093 0.000 2.168 136 L HA 0.122 4.464 4.340 0.002 0.000 0.203 136 L C 2.328 179.107 176.870 -0.153 0.000 1.078 136 L CA 1.885 56.672 54.840 -0.087 0.000 0.780 136 L CB -0.545 41.495 42.059 -0.031 0.000 0.939 136 L HN 0.409 nan 8.230 nan 0.000 0.451 137 R N -0.681 119.744 120.500 -0.124 0.000 2.081 137 R HA -0.155 4.186 4.340 0.002 0.000 0.235 137 R C 1.848 178.042 176.300 -0.177 0.000 1.131 137 R CA 2.011 58.035 56.100 -0.127 0.000 0.960 137 R CB -0.387 29.860 30.300 -0.088 0.000 0.856 137 R HN 0.614 nan 8.270 nan 0.000 0.436 138 T N -2.211 112.230 114.554 -0.189 0.000 3.100 138 T HA 0.152 4.503 4.350 0.002 0.000 0.253 138 T C 0.355 174.843 174.700 -0.353 0.000 1.118 138 T CA 0.141 62.109 62.100 -0.220 0.000 1.058 138 T CB 0.000 68.770 68.868 -0.165 0.000 0.953 138 T HN 0.286 nan 8.240 nan 0.000 0.515 139 K N 1.265 121.394 120.400 -0.453 0.000 3.077 139 K HA -0.172 4.149 4.320 0.002 0.000 0.264 139 K C 1.124 177.320 176.600 -0.674 0.000 1.008 139 K CA 0.572 56.351 56.287 -0.847 0.000 0.740 139 K CB -2.020 29.699 32.500 -1.301 0.000 1.273 139 K HN 0.705 nan 8.250 nan 0.000 0.477 140 S N -1.561 113.945 115.700 -0.322 0.000 2.527 140 S HA 0.054 4.525 4.470 0.002 0.000 0.222 140 S C 0.864 175.440 174.600 -0.039 0.000 0.985 140 S CA -0.101 57.999 58.200 -0.167 0.000 0.921 140 S CB 0.347 63.472 63.200 -0.124 0.000 0.772 140 S HN 0.152 nan 8.310 nan 0.000 0.529 141 V N 2.737 122.671 119.914 0.034 0.000 2.529 141 V HA 0.223 4.344 4.120 0.002 0.000 0.292 141 V C 0.292 176.573 176.094 0.312 0.000 1.028 141 V CA -0.216 62.173 62.300 0.148 0.000 1.074 141 V CB 0.842 32.774 31.823 0.181 0.000 0.958 141 V HN 0.319 nan 8.190 nan 0.000 0.481 142 V N 7.458 127.494 119.914 0.203 0.000 2.713 142 V HA 0.385 4.506 4.120 0.002 0.000 0.307 142 V C -2.113 174.099 176.094 0.196 0.000 1.052 142 V CA -1.983 60.444 62.300 0.212 0.000 0.967 142 V CB 2.010 33.912 31.823 0.132 0.000 1.019 142 V HN 0.764 nan 8.190 nan 0.000 0.459 143 P HA 0.447 nan 4.420 nan 0.000 0.268 143 P C -0.057 177.315 177.300 0.119 0.000 1.204 143 P CA 0.629 63.808 63.100 0.132 0.000 0.768 143 P CB 0.464 32.216 31.700 0.085 0.000 0.842 144 G N 1.516 110.389 108.800 0.122 0.000 2.329 144 G HA2 0.092 4.053 3.960 0.002 0.000 0.308 144 G HA3 0.092 4.053 3.960 0.002 0.000 0.308 144 G C -1.718 173.239 174.900 0.095 0.000 1.587 144 G CA -0.862 44.294 45.100 0.093 0.000 0.978 144 G HN 0.352 nan 8.290 nan 0.000 0.685 145 D N -0.222 120.190 120.400 0.021 0.000 2.368 145 D HA 0.540 5.181 4.640 0.002 0.000 0.240 145 D C 0.057 176.366 176.300 0.014 0.000 1.169 145 D CA 0.964 54.914 54.000 -0.082 0.000 0.906 145 D CB 0.815 41.564 40.800 -0.085 0.000 1.187 145 D HN 0.585 nan 8.370 nan 0.000 0.435 146 Y N -2.539 117.787 120.300 0.043 0.000 2.597 146 Y HA 0.668 5.219 4.550 0.002 0.000 0.340 146 Y C -0.762 175.167 175.900 0.048 0.000 1.097 146 Y CA -1.102 57.011 58.100 0.022 0.000 1.037 146 Y CB 1.530 39.980 38.460 -0.017 0.000 1.305 146 Y HN 0.027 nan 8.280 nan 0.000 0.463 147 E N 0.878 121.215 120.200 0.228 0.000 2.383 147 E HA 0.819 5.170 4.350 0.002 0.000 0.275 147 E C -1.503 175.195 176.600 0.164 0.000 0.918 147 E CA -1.011 55.488 56.400 0.164 0.000 0.764 147 E CB 2.640 32.387 29.700 0.078 0.000 1.252 147 E HN 1.009 nan 8.360 nan 0.000 0.449 148 A N 0.691 123.600 122.820 0.149 0.000 2.574 148 A HA 0.752 5.073 4.320 0.002 0.000 0.297 148 A C -0.716 176.916 177.584 0.080 0.000 1.062 148 A CA -0.619 51.480 52.037 0.105 0.000 0.686 148 A CB 1.624 20.690 19.000 0.110 0.000 1.285 148 A HN 0.558 nan 8.150 nan 0.000 0.403 149 T N -1.085 113.503 114.554 0.057 0.000 2.907 149 T HA 0.925 5.276 4.350 0.002 0.000 0.292 149 T C -0.336 174.398 174.700 0.056 0.000 1.043 149 T CA -0.159 61.971 62.100 0.049 0.000 1.003 149 T CB 1.833 70.727 68.868 0.043 0.000 1.084 149 T HN 2.250 nan 8.240 nan 0.000 0.483 150 A N 1.223 124.088 122.820 0.074 0.000 2.549 150 A HA 0.756 5.077 4.320 0.002 0.000 0.297 150 A C -0.404 177.280 177.584 0.166 0.000 1.061 150 A CA -0.919 51.198 52.037 0.133 0.000 0.690 150 A CB 1.676 20.771 19.000 0.158 0.000 1.287 150 A HN 0.844 nan 8.150 nan 0.000 0.402 151 T N 1.748 116.404 114.554 0.170 0.000 2.779 151 T HA 0.480 4.831 4.350 0.002 0.000 0.280 151 T C -1.009 173.741 174.700 0.083 0.000 0.987 151 T CA 0.025 62.193 62.100 0.114 0.000 0.966 151 T CB 0.383 69.279 68.868 0.046 0.000 0.933 151 T HN 0.477 nan 8.240 nan 0.000 0.442 152 F N 3.889 123.751 119.950 -0.146 0.000 2.375 152 F HA 0.360 4.887 4.527 -0.000 0.000 0.362 152 F C 0.481 176.121 175.800 -0.266 0.000 1.129 152 F CA -1.339 56.391 58.000 -0.450 0.000 1.154 152 F CB 0.334 39.084 39.000 -0.416 0.000 1.205 152 F HN 0.522 nan 8.300 nan 0.000 0.513 153 E N 6.848 126.630 120.200 -0.697 0.000 2.156 153 E HA 0.279 4.630 4.350 0.002 0.000 0.279 153 E C -1.485 174.727 176.600 -0.646 0.000 0.965 153 E CA -0.737 55.364 56.400 -0.498 0.000 0.789 153 E CB 0.906 30.435 29.700 -0.286 0.000 1.098 153 E HN 0.527 nan 8.360 nan 0.000 0.397 154 L N 4.868 125.823 121.223 -0.447 0.000 2.255 154 L HA 0.281 4.622 4.340 0.002 0.000 0.289 154 L C -0.410 176.280 176.870 -0.300 0.000 1.046 154 L CA -0.118 54.472 54.840 -0.416 0.000 0.816 154 L CB 1.082 42.985 42.059 -0.260 0.000 1.197 154 L HN 0.630 nan 8.230 nan 0.000 0.427 155 T N 3.779 118.142 114.554 -0.319 0.000 2.770 155 T HA 0.376 4.727 4.350 0.002 0.000 0.297 155 T C -0.291 174.274 174.700 -0.226 0.000 0.997 155 T CA -0.292 61.701 62.100 -0.178 0.000 0.949 155 T CB 0.293 69.088 68.868 -0.121 0.000 0.941 155 T HN 0.113 nan 8.240 nan 0.000 0.457 156 Y N 3.430 123.709 120.300 -0.035 0.000 2.335 156 Y HA 0.291 4.843 4.550 0.003 0.000 0.331 156 Y C 1.592 177.485 175.900 -0.012 0.000 1.094 156 Y CA -0.743 57.346 58.100 -0.018 0.000 1.253 156 Y CB 0.711 39.165 38.460 -0.010 0.000 1.203 156 Y HN 0.400 nan 8.280 nan 0.000 0.508 157 R N 0.000 120.568 120.500 0.114 0.000 2.786 157 R HA 0.000 4.341 4.340 0.002 0.000 0.208 157 R CA 0.000 56.144 56.100 0.074 0.000 0.921 157 R CB 0.000 30.327 30.300 0.046 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535