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 3gtv_1_E DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.066 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.035 19.000 0.058 0.000 0.831 2 T N 1.112 115.703 114.554 0.063 0.000 2.856 2 T HA 0.322 4.672 4.350 -0.001 0.000 0.329 2 T C 0.147 174.902 174.700 0.091 0.000 1.094 2 T CA 0.671 62.809 62.100 0.063 0.000 1.112 2 T CB 0.417 69.315 68.868 0.050 0.000 1.009 2 T HN 0.615 nan 8.240 nan 0.000 0.550 3 K N 0.023 120.473 120.400 0.083 0.000 2.561 3 K HA 0.616 4.935 4.320 -0.001 0.000 0.254 3 K C -1.258 175.391 176.600 0.080 0.000 0.942 3 K CA -0.502 55.852 56.287 0.111 0.000 0.818 3 K CB 1.755 34.318 32.500 0.106 0.000 1.306 3 K HN 0.749 nan 8.250 nan 0.000 0.435 4 A N 1.734 124.625 122.820 0.118 0.000 2.552 4 A HA 0.925 5.244 4.320 -0.001 0.000 0.288 4 A C -1.615 176.078 177.584 0.181 0.000 1.193 4 A CA -0.678 51.409 52.037 0.082 0.000 0.713 4 A CB 1.932 20.889 19.000 -0.071 0.000 1.305 4 A HN 0.453 nan 8.150 nan 0.000 0.424 5 V N -1.688 118.323 119.914 0.161 0.000 3.242 5 V HA 0.660 4.780 4.120 -0.001 0.000 0.298 5 V C -1.742 174.445 176.094 0.156 0.000 1.352 5 V CA -0.136 62.251 62.300 0.145 0.000 1.052 5 V CB 1.911 33.740 31.823 0.010 0.000 1.101 5 V HN 1.800 nan 8.190 nan 0.000 0.446 6 C N 3.508 122.886 119.300 0.129 0.000 2.752 6 C HA 0.734 5.193 4.460 -0.001 0.000 0.360 6 C C -1.112 173.900 174.990 0.037 0.000 1.081 6 C CA -0.330 58.753 59.018 0.108 0.000 1.272 6 C CB 0.780 28.660 27.740 0.233 0.000 1.754 6 C HN 0.822 nan 8.230 nan 0.000 0.483 7 V N 7.289 127.211 119.914 0.014 0.000 2.347 7 V HA 0.397 4.517 4.120 -0.001 0.000 0.280 7 V C -0.009 176.084 176.094 -0.001 0.000 1.021 7 V CA -0.230 62.069 62.300 -0.001 0.000 0.847 7 V CB 1.229 33.047 31.823 -0.009 0.000 0.990 7 V HN 0.723 nan 8.190 nan 0.000 0.444 8 L N 6.102 127.327 121.223 0.002 0.000 2.290 8 L HA 0.545 4.885 4.340 -0.001 0.000 0.284 8 L C 0.195 177.055 176.870 -0.017 0.000 1.078 8 L CA 0.159 54.997 54.840 -0.004 0.000 0.815 8 L CB 0.627 42.696 42.059 0.017 0.000 1.162 8 L HN 0.547 nan 8.230 nan 0.000 0.435 9 K N 1.531 121.916 120.400 -0.026 0.000 2.508 9 K HA 0.821 5.141 4.320 -0.001 0.000 0.260 9 K C -0.398 176.180 176.600 -0.036 0.000 0.949 9 K CA -0.691 55.579 56.287 -0.028 0.000 0.834 9 K CB 2.636 35.122 32.500 -0.023 0.000 1.365 9 K HN 0.689 nan 8.250 nan 0.000 0.437 10 G N 0.152 108.932 108.800 -0.034 0.000 2.815 10 G HA2 0.127 4.087 3.960 -0.001 0.000 0.305 10 G HA3 0.127 4.087 3.960 -0.001 0.000 0.305 10 G C -0.399 174.485 174.900 -0.027 0.000 1.277 10 G CA -0.393 44.686 45.100 -0.036 0.000 0.795 10 G HN 0.503 nan 8.290 nan 0.000 0.528 11 D N -0.016 120.369 120.400 -0.024 0.000 2.092 11 D HA 0.015 4.654 4.640 -0.001 0.000 0.193 11 D C 1.915 178.207 176.300 -0.014 0.000 0.994 11 D CA 1.781 55.772 54.000 -0.016 0.000 0.828 11 D CB -0.464 40.329 40.800 -0.012 0.000 0.963 11 D HN 0.439 nan 8.370 nan 0.000 0.450 12 G N 0.231 109.022 108.800 -0.015 0.000 2.975 12 G HA2 0.246 4.206 3.960 -0.001 0.000 0.159 12 G HA3 0.246 4.206 3.960 -0.001 0.000 0.159 12 G C -1.610 173.280 174.900 -0.016 0.000 1.525 12 G CA -0.185 44.908 45.100 -0.012 0.000 1.075 12 G HN 0.095 nan 8.290 nan 0.000 0.574 13 P HA 0.244 nan 4.420 nan 0.000 0.261 13 P C -0.063 177.221 177.300 -0.027 0.000 1.268 13 P CA -0.195 62.894 63.100 -0.018 0.000 0.833 13 P CB 0.493 32.184 31.700 -0.015 0.000 1.231 14 V N 2.740 122.633 119.914 -0.035 0.000 2.470 14 V HA 0.192 4.311 4.120 -0.001 0.000 0.276 14 V C 0.325 176.396 176.094 -0.038 0.000 1.040 14 V CA 0.245 62.517 62.300 -0.047 0.000 1.008 14 V CB -0.023 31.761 31.823 -0.066 0.000 0.990 14 V HN 0.262 nan 8.190 nan 0.000 0.477 15 Q N 4.087 123.867 119.800 -0.035 0.000 2.353 15 Q HA 0.807 5.147 4.340 -0.001 0.000 0.275 15 Q C -0.605 175.381 176.000 -0.024 0.000 1.029 15 Q CA -0.846 54.942 55.803 -0.026 0.000 0.848 15 Q CB 2.578 31.303 28.738 -0.022 0.000 1.390 15 Q HN 0.712 nan 8.270 nan 0.000 0.401 16 G N 1.367 110.157 108.800 -0.017 0.000 2.645 16 G HA2 0.690 4.649 3.960 -0.001 0.000 0.292 16 G HA3 0.690 4.649 3.960 -0.001 0.000 0.292 16 G C -1.559 173.328 174.900 -0.021 0.000 1.415 16 G CA -0.922 44.166 45.100 -0.020 0.000 0.785 16 G HN 0.582 nan 8.290 nan 0.000 0.483 17 I N 0.671 121.216 120.570 -0.042 0.000 2.498 17 I HA 0.430 4.599 4.170 -0.001 0.000 0.290 17 I C -0.918 175.125 176.117 -0.123 0.000 1.032 17 I CA -0.820 60.441 61.300 -0.065 0.000 1.073 17 I CB 2.126 40.084 38.000 -0.072 0.000 1.251 17 I HN 0.101 nan 8.210 nan 0.000 0.426 18 I N 5.417 125.905 120.570 -0.137 0.000 2.433 18 I HA 0.370 4.540 4.170 -0.001 0.000 0.292 18 I C -0.426 175.398 176.117 -0.488 0.000 1.001 18 I CA -0.570 60.557 61.300 -0.289 0.000 1.119 18 I CB 1.703 39.620 38.000 -0.139 0.000 1.289 18 I HN 0.569 nan 8.210 nan 0.000 0.438 19 N N 5.991 124.160 118.700 -0.885 0.000 2.405 19 N HA 0.575 5.315 4.740 -0.001 0.000 0.299 19 N C -1.263 173.613 175.510 -1.055 0.000 1.075 19 N CA -0.288 52.125 53.050 -1.062 0.000 0.884 19 N CB 2.226 39.562 38.487 -1.919 0.000 1.194 19 N HN 0.220 nan 8.380 nan 0.000 0.491 20 F N 0.216 119.960 119.950 -0.342 0.000 2.551 20 F HA 0.395 4.921 4.527 -0.001 0.000 0.316 20 F C 0.424 176.278 175.800 0.089 0.000 1.089 20 F CA -0.734 57.238 58.000 -0.046 0.000 0.915 20 F CB 2.082 41.074 39.000 -0.013 0.000 1.186 20 F HN 0.291 nan 8.300 nan 0.000 0.456 21 E N 2.282 122.727 120.200 0.408 0.000 2.291 21 E HA 0.248 4.597 4.350 -0.001 0.000 0.276 21 E C -1.815 174.927 176.600 0.237 0.000 0.896 21 E CA -0.672 55.927 56.400 0.333 0.000 0.774 21 E CB 2.009 31.963 29.700 0.424 0.000 1.227 21 E HN 0.748 nan 8.360 nan 0.000 0.413 22 Q N 4.625 124.527 119.800 0.170 0.000 2.347 22 Q HA 0.247 4.587 4.340 -0.001 0.000 0.265 22 Q C 0.098 176.153 176.000 0.091 0.000 1.024 22 Q CA -0.651 55.226 55.803 0.124 0.000 0.731 22 Q CB 0.970 29.772 28.738 0.108 0.000 1.245 22 Q HN 0.401 nan 8.270 nan 0.000 0.472 23 K N 1.376 121.822 120.400 0.076 0.000 2.062 23 K HA 0.024 4.344 4.320 -0.001 0.000 0.205 23 K C 0.100 176.727 176.600 0.044 0.000 1.051 23 K CA 1.099 57.420 56.287 0.055 0.000 0.941 23 K CB 0.321 32.846 32.500 0.043 0.000 0.719 23 K HN 0.577 nan 8.250 nan 0.000 0.440 24 E N 0.221 120.446 120.200 0.042 0.000 2.227 24 E HA 0.101 4.451 4.350 -0.001 0.000 0.268 24 E C 0.853 177.473 176.600 0.034 0.000 0.990 24 E CA -0.265 56.154 56.400 0.032 0.000 0.856 24 E CB 1.573 31.289 29.700 0.026 0.000 1.159 24 E HN -0.092 nan 8.360 nan 0.000 0.401 25 S N 2.300 118.016 115.700 0.027 0.000 2.393 25 S HA -0.262 4.207 4.470 -0.001 0.000 0.235 25 S C 0.990 175.606 174.600 0.027 0.000 1.061 25 S CA 2.509 60.724 58.200 0.026 0.000 1.129 25 S CB -0.227 62.985 63.200 0.019 0.000 1.011 25 S HN 0.623 nan 8.310 nan 0.000 0.436 26 N N 0.459 119.172 118.700 0.021 0.000 2.351 26 N HA 0.348 5.087 4.740 -0.001 0.000 0.254 26 N C 0.135 175.658 175.510 0.021 0.000 1.241 26 N CA 0.187 53.247 53.050 0.017 0.000 0.883 26 N CB -0.073 38.415 38.487 0.001 0.000 1.202 26 N HN 0.392 nan 8.380 nan 0.000 0.512 27 G N 0.386 109.205 108.800 0.031 0.000 2.543 27 G HA2 0.462 4.422 3.960 -0.001 0.000 0.290 27 G HA3 0.462 4.422 3.960 -0.001 0.000 0.290 27 G C -2.635 172.295 174.900 0.049 0.000 1.310 27 G CA -1.478 43.643 45.100 0.034 0.000 1.025 27 G HN 0.061 nan 8.290 nan 0.000 0.502 28 P HA 0.154 nan 4.420 nan 0.000 0.264 28 P C -0.411 176.946 177.300 0.095 0.000 1.183 28 P CA -0.134 63.006 63.100 0.067 0.000 0.763 28 P CB 0.822 32.555 31.700 0.054 0.000 0.807 29 V N 4.334 124.323 119.914 0.125 0.000 2.370 29 V HA 0.230 4.350 4.120 -0.001 0.000 0.279 29 V C 0.607 176.818 176.094 0.195 0.000 1.029 29 V CA -0.563 61.843 62.300 0.177 0.000 0.870 29 V CB 1.049 33.001 31.823 0.214 0.000 0.984 29 V HN 0.444 nan 8.190 nan 0.000 0.451 30 K N 4.300 124.833 120.400 0.222 0.000 2.234 30 K HA 0.583 4.903 4.320 -0.001 0.000 0.282 30 K C -1.237 175.564 176.600 0.335 0.000 1.039 30 K CA -0.319 56.116 56.287 0.248 0.000 0.928 30 K CB 1.301 33.925 32.500 0.207 0.000 1.039 30 K HN 0.495 nan 8.250 nan 0.000 0.470 31 V N 5.685 125.747 119.914 0.247 0.000 2.487 31 V HA 0.580 4.700 4.120 -0.001 0.000 0.298 31 V C -1.098 175.095 176.094 0.165 0.000 1.028 31 V CA -0.621 61.701 62.300 0.036 0.000 0.860 31 V CB 0.702 32.513 31.823 -0.020 0.000 0.991 31 V HN 0.999 nan 8.190 nan 0.000 0.427 32 W N 3.517 124.689 121.300 -0.214 0.000 3.146 32 W HA 0.904 5.564 4.660 -0.001 0.000 0.319 32 W C -0.244 176.188 176.519 -0.145 0.000 1.258 32 W CA -0.027 57.229 57.345 -0.148 0.000 1.189 32 W CB 1.056 30.459 29.460 -0.095 0.000 1.412 32 W HN 1.050 nan 8.180 nan 0.000 0.567 33 G N 0.431 109.207 108.800 -0.039 0.000 2.398 33 G HA2 0.454 4.413 3.960 -0.001 0.000 0.251 33 G HA3 0.454 4.413 3.960 -0.001 0.000 0.251 33 G C -1.617 173.253 174.900 -0.049 0.000 1.277 33 G CA -0.232 44.790 45.100 -0.131 0.000 0.927 33 G HN 1.079 nan 8.290 nan 0.000 0.477 34 S N -0.835 114.824 115.700 -0.068 0.000 2.546 34 S HA 0.754 5.223 4.470 -0.001 0.000 0.272 34 S C -0.896 173.669 174.600 -0.059 0.000 1.140 34 S CA -0.634 57.534 58.200 -0.053 0.000 0.920 34 S CB 0.914 64.100 63.200 -0.023 0.000 1.083 34 S HN 0.662 nan 8.310 nan 0.000 0.476 35 I N 3.973 124.503 120.570 -0.067 0.000 2.603 35 I HA 0.590 4.760 4.170 -0.001 0.000 0.300 35 I C -0.248 175.837 176.117 -0.053 0.000 1.017 35 I CA -0.876 60.390 61.300 -0.057 0.000 1.098 35 I CB 2.188 40.148 38.000 -0.067 0.000 1.279 35 I HN 0.644 nan 8.210 nan 0.000 0.437 36 K N 1.781 122.152 120.400 -0.047 0.000 2.439 36 K HA 0.769 5.088 4.320 -0.001 0.000 0.260 36 K C 0.432 177.004 176.600 -0.048 0.000 1.032 36 K CA -0.406 55.856 56.287 -0.041 0.000 0.882 36 K CB 1.840 34.324 32.500 -0.027 0.000 1.420 36 K HN 0.724 nan 8.250 nan 0.000 0.455 37 G N -0.069 108.708 108.800 -0.038 0.000 2.184 37 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.264 37 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.264 37 G C -0.177 174.691 174.900 -0.053 0.000 0.975 37 G CA 0.527 45.605 45.100 -0.037 0.000 0.642 37 G HN 0.342 nan 8.290 nan 0.000 0.536 38 L N 1.643 122.818 121.223 -0.082 0.000 2.418 38 L HA 0.525 4.865 4.340 -0.001 0.000 0.265 38 L C 1.553 178.418 176.870 -0.007 0.000 1.143 38 L CA -0.194 54.561 54.840 -0.142 0.000 0.809 38 L CB 0.940 42.821 42.059 -0.296 0.000 1.124 38 L HN 0.339 nan 8.230 nan 0.000 0.456 39 T N -1.481 113.129 114.554 0.093 0.000 2.898 39 T HA 0.098 4.447 4.350 -0.001 0.000 0.301 39 T C -0.034 174.814 174.700 0.247 0.000 1.049 39 T CA -0.794 61.413 62.100 0.179 0.000 1.095 39 T CB 0.957 69.948 68.868 0.206 0.000 0.976 39 T HN 0.628 nan 8.240 nan 0.000 0.539 40 E N 0.863 121.139 120.200 0.126 0.000 2.376 40 E HA 0.436 4.786 4.350 -0.001 0.000 0.266 40 E C 0.691 177.329 176.600 0.065 0.000 1.009 40 E CA 0.425 56.879 56.400 0.090 0.000 0.902 40 E CB -0.433 29.296 29.700 0.047 0.000 0.972 40 E HN 1.096 nan 8.360 nan 0.000 0.439 41 G N 2.770 111.601 108.800 0.051 0.000 2.280 41 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.277 41 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.277 41 G C -1.215 173.657 174.900 -0.046 0.000 1.288 41 G CA -0.654 44.433 45.100 -0.021 0.000 1.075 41 G HN 0.540 nan 8.290 nan 0.000 0.480 42 L N 1.492 122.636 121.223 -0.132 0.000 2.292 42 L HA 0.584 4.923 4.340 -0.001 0.000 0.284 42 L C -0.051 176.660 176.870 -0.264 0.000 1.065 42 L CA -0.770 54.008 54.840 -0.104 0.000 0.806 42 L CB 1.306 43.338 42.059 -0.045 0.000 1.175 42 L HN 0.525 nan 8.230 nan 0.000 0.431 43 H N 1.909 121.010 119.070 0.052 0.000 2.589 43 H HA 0.246 4.802 4.556 -0.000 0.000 0.351 43 H C 0.047 175.445 175.328 0.117 0.000 1.074 43 H CA -0.700 55.404 56.048 0.093 0.000 1.203 43 H CB 2.089 31.903 29.762 0.086 0.000 1.558 43 H HN 0.756 nan 8.280 nan 0.000 0.522 44 G N 1.748 110.706 108.800 0.263 0.000 2.321 44 G HA2 0.117 4.076 3.960 -0.001 0.000 0.237 44 G HA3 0.117 4.076 3.960 -0.001 0.000 0.237 44 G C -0.874 174.049 174.900 0.039 0.000 1.282 44 G CA 0.159 45.341 45.100 0.136 0.000 0.886 44 G HN 0.415 nan 8.290 nan 0.000 0.528 45 F N 3.009 122.587 119.950 -0.620 0.000 2.771 45 F HA 0.441 4.968 4.527 -0.001 0.000 0.365 45 F C -0.487 175.026 175.800 -0.479 0.000 1.169 45 F CA -0.934 56.850 58.000 -0.360 0.000 1.093 45 F CB 1.000 39.926 39.000 -0.123 0.000 1.363 45 F HN 0.624 nan 8.300 nan 0.000 0.496 46 H N 2.365 121.365 119.070 -0.117 0.000 2.821 46 H HA 0.636 5.191 4.556 -0.001 0.000 0.373 46 H C -1.060 174.181 175.328 -0.144 0.000 1.165 46 H CA -1.390 54.542 56.048 -0.193 0.000 1.154 46 H CB 1.769 31.223 29.762 -0.513 0.000 1.765 46 H HN 0.142 nan 8.280 nan 0.000 0.549 47 V N 3.088 123.012 119.914 0.017 0.000 2.455 47 V HA 0.078 4.198 4.120 -0.001 0.000 0.273 47 V C 0.272 176.399 176.094 0.055 0.000 1.045 47 V CA -0.174 62.154 62.300 0.047 0.000 0.976 47 V CB -0.278 31.584 31.823 0.067 0.000 0.993 47 V HN 0.731 nan 8.190 nan 0.000 0.475 48 H N 2.981 122.042 119.070 -0.014 0.000 2.502 48 H HA 0.228 4.784 4.556 -0.000 0.000 0.338 48 H C 0.854 176.106 175.328 -0.126 0.000 1.155 48 H CA -0.461 55.586 56.048 -0.001 0.000 1.237 48 H CB 2.347 32.127 29.762 0.031 0.000 1.534 48 H HN 0.749 nan 8.280 nan 0.000 0.523 49 E N 2.111 122.234 120.200 -0.128 0.000 2.110 49 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 49 E C -0.513 175.758 176.600 -0.547 0.000 0.988 49 E CA 1.039 57.169 56.400 -0.449 0.000 0.804 49 E CB 0.297 29.558 29.700 -0.733 0.000 0.745 49 E HN 0.242 nan 8.360 nan 0.000 0.458 50 F N -0.683 119.255 119.950 -0.020 0.000 2.469 50 F HA 0.422 4.948 4.527 -0.000 0.000 0.332 50 F C 0.865 176.629 175.800 -0.059 0.000 1.103 50 F CA -0.967 57.004 58.000 -0.048 0.000 0.979 50 F CB 1.846 40.835 39.000 -0.018 0.000 1.137 50 F HN -0.163 nan 8.300 nan 0.000 0.463 51 G N 1.498 110.362 108.800 0.107 0.000 3.401 51 G HA2 0.107 4.067 3.960 -0.001 0.000 0.251 51 G HA3 0.107 4.067 3.960 -0.001 0.000 0.251 51 G C -0.754 174.167 174.900 0.035 0.000 0.960 51 G CA -0.111 45.006 45.100 0.029 0.000 1.900 51 G HN 0.486 nan 8.290 nan 0.000 0.645 52 D N 0.245 120.685 120.400 0.066 0.000 2.408 52 D HA 0.188 4.827 4.640 -0.001 0.000 0.243 52 D C 0.034 176.340 176.300 0.011 0.000 1.075 52 D CA -0.684 53.331 54.000 0.023 0.000 0.832 52 D CB 1.455 42.258 40.800 0.005 0.000 1.162 52 D HN 0.095 nan 8.370 nan 0.000 0.515 53 N N 1.635 120.330 118.700 -0.009 0.000 2.238 53 N HA -0.009 4.730 4.740 -0.001 0.000 0.235 53 N C 1.295 176.793 175.510 -0.019 0.000 1.209 53 N CA 0.304 53.345 53.050 -0.016 0.000 0.879 53 N CB 0.491 38.965 38.487 -0.022 0.000 1.136 53 N HN 0.396 nan 8.380 nan 0.000 0.517 54 T N -2.603 111.939 114.554 -0.021 0.000 2.684 54 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 54 T C 1.154 175.842 174.700 -0.019 0.000 1.036 54 T CA 1.195 63.281 62.100 -0.023 0.000 1.148 54 T CB -0.276 68.574 68.868 -0.030 0.000 0.863 54 T HN 0.137 nan 8.240 nan 0.000 0.436 55 A N 1.253 124.063 122.820 -0.017 0.000 3.257 55 A HA 0.722 5.041 4.320 -0.001 0.000 0.308 55 A C 1.187 178.763 177.584 -0.014 0.000 1.175 55 A CA -0.015 52.014 52.037 -0.014 0.000 1.018 55 A CB -1.018 17.975 19.000 -0.011 0.000 1.088 55 A HN 1.275 nan 8.150 nan 0.000 0.567 56 G N -0.621 108.168 108.800 -0.018 0.000 2.569 56 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.259 56 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.259 56 G C 0.997 175.877 174.900 -0.034 0.000 1.263 56 G CA -0.012 45.073 45.100 -0.025 0.000 0.928 56 G HN 0.904 nan 8.290 nan 0.000 0.572 57 C N -0.018 119.252 119.300 -0.051 0.000 2.448 57 C HA 0.134 4.594 4.460 -0.001 0.000 0.280 57 C C 3.140 178.089 174.990 -0.067 0.000 1.398 57 C CA 1.728 60.695 59.018 -0.085 0.000 1.774 57 C CB -1.527 26.134 27.740 -0.132 0.000 1.888 57 C HN 0.869 nan 8.230 nan 0.000 0.519 58 T N 2.025 116.562 114.554 -0.028 0.000 2.737 58 T HA -0.172 4.178 4.350 -0.001 0.000 0.269 58 T C 1.828 176.552 174.700 0.039 0.000 1.040 58 T CA 2.145 64.250 62.100 0.008 0.000 1.142 58 T CB -0.371 68.506 68.868 0.015 0.000 0.861 58 T HN 0.754 nan 8.240 nan 0.000 0.456 59 S N 1.582 117.300 115.700 0.030 0.000 2.555 59 S HA 0.207 4.676 4.470 -0.001 0.000 0.230 59 S C 2.311 176.994 174.600 0.137 0.000 0.978 59 S CA 0.487 58.722 58.200 0.058 0.000 0.934 59 S CB -0.373 62.836 63.200 0.014 0.000 0.766 59 S HN 0.560 nan 8.310 nan 0.000 0.533 60 A N 1.665 124.547 122.820 0.104 0.000 2.125 60 A HA 0.421 4.741 4.320 -0.001 0.000 0.219 60 A C 1.642 179.388 177.584 0.270 0.000 1.156 60 A CA 0.948 53.072 52.037 0.145 0.000 0.671 60 A CB -1.252 17.735 19.000 -0.023 0.000 0.794 60 A HN 1.187 nan 8.150 nan 0.000 0.459 61 G N -1.401 107.574 108.800 0.291 0.000 2.593 61 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.237 61 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.237 61 G C -2.827 172.238 174.900 0.274 0.000 1.312 61 G CA -0.228 45.048 45.100 0.293 0.000 0.896 61 G HN 0.480 nan 8.290 nan 0.000 0.574 62 P HA 0.352 nan 4.420 nan 0.000 0.279 62 P C -0.142 177.082 177.300 -0.127 0.000 1.276 62 P CA -0.548 62.544 63.100 -0.014 0.000 0.801 62 P CB 0.145 31.761 31.700 -0.140 0.000 1.127 63 H N -0.495 118.267 119.070 -0.513 0.000 3.034 63 H HA -0.034 4.522 4.556 -0.001 0.000 0.324 63 H C 0.113 175.236 175.328 -0.343 0.000 1.015 63 H CA -0.606 55.113 56.048 -0.547 0.000 1.429 63 H CB -0.151 29.369 29.762 -0.405 0.000 1.429 63 H HN 0.309 nan 8.280 nan 0.000 0.585 64 F N 3.881 123.697 119.950 -0.222 0.000 2.593 64 F HA -0.094 4.432 4.527 -0.000 0.000 0.393 64 F C 0.270 175.965 175.800 -0.175 0.000 1.037 64 F CA -0.102 57.773 58.000 -0.210 0.000 1.195 64 F CB -0.096 38.814 39.000 -0.150 0.000 1.034 64 F HN 0.512 nan 8.300 nan 0.000 0.552 65 N N 7.688 126.085 118.700 -0.504 0.000 2.697 65 N HA 0.308 5.047 4.740 -0.001 0.000 0.253 65 N C -2.180 173.069 175.510 -0.435 0.000 1.604 65 N CA -1.259 51.523 53.050 -0.447 0.000 0.772 65 N CB 0.614 38.873 38.487 -0.381 0.000 1.267 65 N HN 0.268 nan 8.380 nan 0.000 0.510 66 P HA 0.002 nan 4.420 nan 0.000 0.233 66 P C 0.636 177.779 177.300 -0.262 0.000 1.167 66 P CA 0.386 63.204 63.100 -0.471 0.000 0.770 66 P CB 0.729 31.977 31.700 -0.754 0.000 0.837 67 L N -0.980 120.117 121.223 -0.209 0.000 2.693 67 L HA 0.233 4.573 4.340 -0.001 0.000 0.235 67 L C 0.592 177.438 176.870 -0.041 0.000 1.127 67 L CA 0.361 55.157 54.840 -0.075 0.000 0.914 67 L CB -0.504 41.545 42.059 -0.015 0.000 1.193 67 L HN -0.175 nan 8.230 nan 0.000 0.502 68 S N -0.190 115.481 115.700 -0.049 0.000 3.812 68 S HA -0.181 4.289 4.470 -0.001 0.000 0.341 68 S C 0.674 175.286 174.600 0.019 0.000 1.057 68 S CA 0.601 58.792 58.200 -0.015 0.000 1.015 68 S CB -1.333 61.854 63.200 -0.021 0.000 0.893 68 S HN 0.473 nan 8.310 nan 0.000 0.476 69 R N 0.487 121.021 120.500 0.056 0.000 2.867 69 R HA 0.625 4.965 4.340 -0.001 0.000 0.227 69 R C 0.049 176.379 176.300 0.049 0.000 1.372 69 R CA -1.055 55.065 56.100 0.032 0.000 1.083 69 R CB 0.820 31.117 30.300 -0.005 0.000 1.596 69 R HN 0.151 nan 8.270 nan 0.000 0.522 70 K N 0.320 120.677 120.400 -0.072 0.000 2.139 70 K HA 0.206 4.526 4.320 -0.001 0.000 0.243 70 K C -0.487 175.845 176.600 -0.448 0.000 0.983 70 K CA -0.797 55.409 56.287 -0.134 0.000 0.890 70 K CB 0.944 33.404 32.500 -0.067 0.000 1.090 70 K HN 0.431 nan 8.250 nan 0.000 0.445 71 H N -0.383 118.327 119.070 -0.601 0.000 2.897 71 H HA 0.263 4.819 4.556 -0.001 0.000 0.347 71 H C -0.007 175.152 175.328 -0.282 0.000 1.068 71 H CA 1.215 56.897 56.048 -0.611 0.000 1.426 71 H CB 0.492 30.095 29.762 -0.264 0.000 1.410 71 H HN 0.688 nan 8.280 nan 0.000 0.597 72 G N 1.760 110.043 108.800 -0.862 0.000 2.782 72 G HA2 0.501 4.461 3.960 -0.001 0.000 0.304 72 G HA3 0.501 4.461 3.960 -0.001 0.000 0.304 72 G C -0.400 174.179 174.900 -0.535 0.000 1.315 72 G CA -0.523 44.234 45.100 -0.571 0.000 0.791 72 G HN 0.896 nan 8.290 nan 0.000 0.519 73 G N -0.970 107.690 108.800 -0.233 0.000 2.502 73 G HA2 0.538 4.498 3.960 -0.001 0.000 0.305 73 G HA3 0.538 4.498 3.960 -0.001 0.000 0.305 73 G C -1.351 173.516 174.900 -0.054 0.000 1.190 73 G CA -0.986 44.057 45.100 -0.096 0.000 0.933 73 G HN 0.314 nan 8.290 nan 0.000 0.503 74 P HA -0.029 nan 4.420 nan 0.000 0.220 74 P C 1.380 178.688 177.300 0.014 0.000 1.148 74 P CA 0.971 64.091 63.100 0.032 0.000 0.803 74 P CB 0.303 32.043 31.700 0.067 0.000 0.782 75 K N -0.738 119.663 120.400 0.003 0.000 2.444 75 K HA 0.095 4.415 4.320 -0.001 0.000 0.193 75 K C 0.037 176.628 176.600 -0.015 0.000 1.024 75 K CA 0.396 56.682 56.287 -0.000 0.000 1.077 75 K CB -0.162 32.340 32.500 0.002 0.000 0.833 75 K HN 0.256 nan 8.250 nan 0.000 0.517 76 D N 1.402 121.782 120.400 -0.032 0.000 2.255 76 D HA 0.048 4.688 4.640 -0.001 0.000 0.249 76 D C 1.150 177.425 176.300 -0.042 0.000 1.078 76 D CA -0.131 53.842 54.000 -0.045 0.000 0.896 76 D CB 1.539 42.294 40.800 -0.074 0.000 1.194 76 D HN -0.113 nan 8.370 nan 0.000 0.429 77 E N 0.656 120.835 120.200 -0.036 0.000 2.106 77 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 77 E C -0.020 176.553 176.600 -0.044 0.000 0.984 77 E CA 0.857 57.238 56.400 -0.032 0.000 0.806 77 E CB 0.354 30.039 29.700 -0.025 0.000 0.750 77 E HN 0.392 nan 8.360 nan 0.000 0.458 78 E N 1.545 121.709 120.200 -0.060 0.000 1.996 78 E HA 0.103 4.453 4.350 -0.001 0.000 0.280 78 E C -0.132 176.388 176.600 -0.132 0.000 1.092 78 E CA 0.085 56.437 56.400 -0.080 0.000 0.862 78 E CB 0.295 29.950 29.700 -0.075 0.000 1.066 78 E HN 0.210 nan 8.360 nan 0.000 0.396 79 R N 1.306 121.725 120.500 -0.136 0.000 2.712 79 R HA 0.392 4.732 4.340 -0.001 0.000 0.272 79 R C -0.693 175.528 176.300 -0.132 0.000 1.032 79 R CA -0.846 55.132 56.100 -0.203 0.000 0.874 79 R CB 0.818 31.038 30.300 -0.132 0.000 1.256 79 R HN 0.295 nan 8.270 nan 0.000 0.468 80 H N -0.163 118.899 119.070 -0.015 0.000 2.679 80 H HA 0.089 4.644 4.556 -0.000 0.000 0.369 80 H C 1.082 176.394 175.328 -0.026 0.000 1.178 80 H CA -0.517 55.515 56.048 -0.027 0.000 1.419 80 H CB 1.364 31.148 29.762 0.038 0.000 1.458 80 H HN 0.283 nan 8.280 nan 0.000 0.605 81 V N 1.941 121.881 119.914 0.044 0.000 2.407 81 V HA -0.178 3.942 4.120 -0.001 0.000 0.248 81 V C 2.227 178.412 176.094 0.152 0.000 1.055 81 V CA 2.252 64.582 62.300 0.050 0.000 1.049 81 V CB -0.638 31.129 31.823 -0.094 0.000 0.662 81 V HN 1.050 nan 8.190 nan 0.000 0.455 82 G N -0.573 108.333 108.800 0.177 0.000 3.124 82 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.212 82 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.212 82 G C -0.015 174.979 174.900 0.158 0.000 1.181 82 G CA -0.155 45.053 45.100 0.180 0.000 0.803 82 G HN 0.424 nan 8.290 nan 0.000 0.529 83 D N 0.790 121.305 120.400 0.192 0.000 2.374 83 D HA 0.251 4.891 4.640 -0.001 0.000 0.240 83 D C 0.950 177.364 176.300 0.190 0.000 1.229 83 D CA -0.013 54.119 54.000 0.220 0.000 0.895 83 D CB 1.263 42.124 40.800 0.102 0.000 1.046 83 D HN 0.099 nan 8.370 nan 0.000 0.498 84 L N 1.395 122.758 121.223 0.233 0.000 3.014 84 L HA 0.271 4.611 4.340 -0.001 0.000 0.263 84 L C 1.467 178.466 176.870 0.216 0.000 1.207 84 L CA -0.321 54.646 54.840 0.212 0.000 1.017 84 L CB -0.024 42.186 42.059 0.252 0.000 1.360 84 L HN 0.553 nan 8.230 nan 0.000 0.560 85 G N 1.327 110.259 108.800 0.219 0.000 2.531 85 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.274 85 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.274 85 G C -0.112 174.876 174.900 0.148 0.000 1.159 85 G CA -0.234 44.975 45.100 0.181 0.000 0.969 85 G HN 0.330 nan 8.290 nan 0.000 0.554 86 N N -0.064 118.703 118.700 0.112 0.000 2.328 86 N HA 0.623 5.363 4.740 -0.001 0.000 0.299 86 N C -0.205 175.314 175.510 0.016 0.000 1.179 86 N CA 0.236 53.337 53.050 0.085 0.000 0.793 86 N CB 2.391 40.919 38.487 0.067 0.000 1.366 86 N HN 1.197 nan 8.380 nan 0.000 0.493 87 V N -1.640 118.264 119.914 -0.017 0.000 2.715 87 V HA 0.655 4.775 4.120 -0.001 0.000 0.310 87 V C 0.007 176.092 176.094 -0.014 0.000 1.054 87 V CA -0.571 61.656 62.300 -0.121 0.000 0.928 87 V CB 1.552 33.160 31.823 -0.359 0.000 1.007 87 V HN 0.535 nan 8.190 nan 0.000 0.437 88 T N 3.501 118.037 114.554 -0.031 0.000 2.749 88 T HA 0.743 5.092 4.350 -0.001 0.000 0.287 88 T C 0.125 174.835 174.700 0.017 0.000 0.970 88 T CA 0.122 62.227 62.100 0.009 0.000 0.980 88 T CB 1.153 70.017 68.868 -0.007 0.000 0.924 88 T HN 1.313 nan 8.240 nan 0.000 0.456 89 A N 3.016 125.879 122.820 0.071 0.000 2.290 89 A HA 0.803 5.123 4.320 -0.001 0.000 0.310 89 A C 0.811 178.420 177.584 0.041 0.000 1.202 89 A CA -0.638 51.431 52.037 0.053 0.000 0.837 89 A CB 0.557 19.611 19.000 0.089 0.000 1.139 89 A HN 0.910 nan 8.150 nan 0.000 0.509 90 G N 0.384 109.195 108.800 0.019 0.000 2.563 90 G HA2 0.363 4.323 3.960 -0.001 0.000 0.283 90 G HA3 0.363 4.323 3.960 -0.001 0.000 0.283 90 G C 0.528 175.439 174.900 0.019 0.000 1.309 90 G CA -0.569 44.541 45.100 0.015 0.000 1.022 90 G HN 0.759 nan 8.290 nan 0.000 0.501 91 K N -0.838 119.571 120.400 0.014 0.000 2.520 91 K HA -0.099 4.221 4.320 -0.001 0.000 0.197 91 K C 1.505 178.113 176.600 0.012 0.000 1.044 91 K CA 1.056 57.352 56.287 0.014 0.000 0.938 91 K CB 0.138 32.644 32.500 0.010 0.000 0.767 91 K HN 0.401 nan 8.250 nan 0.000 0.481 92 D N -0.842 119.564 120.400 0.010 0.000 2.194 92 D HA -0.039 4.600 4.640 -0.001 0.000 0.204 92 D C 1.319 177.622 176.300 0.005 0.000 0.964 92 D CA 1.311 55.314 54.000 0.005 0.000 0.846 92 D CB 0.289 41.090 40.800 0.001 0.000 0.962 92 D HN 0.300 nan 8.370 nan 0.000 0.490 93 G N -0.467 108.339 108.800 0.009 0.000 2.175 93 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.244 93 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.244 93 G C 0.240 175.134 174.900 -0.011 0.000 0.982 93 G CA 0.410 45.513 45.100 0.004 0.000 0.641 93 G HN 0.308 nan 8.290 nan 0.000 0.527 94 V N 1.012 120.920 119.914 -0.009 0.000 2.472 94 V HA 0.791 4.911 4.120 -0.001 0.000 0.290 94 V C 0.547 176.628 176.094 -0.022 0.000 1.037 94 V CA -0.128 62.160 62.300 -0.020 0.000 0.908 94 V CB 1.727 33.541 31.823 -0.015 0.000 0.985 94 V HN 1.171 nan 8.190 nan 0.000 0.454 95 A N 3.923 126.718 122.820 -0.042 0.000 2.267 95 A HA 0.612 4.931 4.320 -0.001 0.000 0.315 95 A C -0.166 177.377 177.584 -0.068 0.000 1.297 95 A CA -0.684 51.319 52.037 -0.057 0.000 0.865 95 A CB -0.039 18.908 19.000 -0.088 0.000 1.165 95 A HN 0.786 nan 8.150 nan 0.000 0.513 96 N N 1.655 120.326 118.700 -0.049 0.000 2.416 96 N HA 0.314 5.054 4.740 -0.001 0.000 0.265 96 N C -0.377 175.092 175.510 -0.069 0.000 1.195 96 N CA 0.106 53.132 53.050 -0.040 0.000 0.943 96 N CB 1.044 39.520 38.487 -0.019 0.000 1.115 96 N HN 0.315 nan 8.380 nan 0.000 0.481 97 V N 1.049 120.909 119.914 -0.090 0.000 2.481 97 V HA 0.567 4.686 4.120 -0.001 0.000 0.286 97 V C 0.433 176.513 176.094 -0.024 0.000 1.042 97 V CA -0.497 61.716 62.300 -0.145 0.000 0.928 97 V CB 1.447 33.087 31.823 -0.306 0.000 0.986 97 V HN 0.663 nan 8.190 nan 0.000 0.462 98 S N 5.332 121.018 115.700 -0.022 0.000 2.382 98 S HA 0.591 5.060 4.470 -0.001 0.000 0.228 98 S C -1.137 173.480 174.600 0.029 0.000 0.996 98 S CA -0.400 57.826 58.200 0.044 0.000 1.094 98 S CB 0.045 63.258 63.200 0.023 0.000 1.209 98 S HN 0.558 nan 8.310 nan 0.000 0.420 99 I N 2.715 123.323 120.570 0.062 0.000 2.785 99 I HA 0.576 4.746 4.170 -0.001 0.000 0.302 99 I C -0.318 175.855 176.117 0.094 0.000 1.069 99 I CA -0.709 60.633 61.300 0.070 0.000 1.045 99 I CB 2.296 40.355 38.000 0.098 0.000 1.236 99 I HN 0.535 nan 8.210 nan 0.000 0.429 100 E N 3.428 123.678 120.200 0.083 0.000 2.256 100 E HA 0.444 4.794 4.350 -0.001 0.000 0.268 100 E C -1.955 174.699 176.600 0.091 0.000 0.877 100 E CA -0.506 55.947 56.400 0.088 0.000 0.757 100 E CB 2.336 32.071 29.700 0.058 0.000 1.183 100 E HN 0.586 nan 8.360 nan 0.000 0.418 101 D N 1.821 122.287 120.400 0.109 0.000 2.645 101 D HA 0.367 5.007 4.640 -0.001 0.000 0.228 101 D C -0.222 176.134 176.300 0.095 0.000 1.148 101 D CA -0.452 53.611 54.000 0.104 0.000 0.860 101 D CB 1.265 42.145 40.800 0.134 0.000 1.548 101 D HN 0.409 nan 8.370 nan 0.000 0.460 102 R N 1.870 122.414 120.500 0.073 0.000 2.535 102 R HA 0.224 4.564 4.340 -0.001 0.000 0.323 102 R C 0.635 176.964 176.300 0.048 0.000 0.979 102 R CA -0.048 56.086 56.100 0.056 0.000 1.120 102 R CB 0.787 31.109 30.300 0.036 0.000 1.306 102 R HN 0.200 nan 8.270 nan 0.000 0.540 103 V N 2.158 122.112 119.914 0.067 0.000 2.492 103 V HA 0.068 4.187 4.120 -0.001 0.000 0.241 103 V C 1.376 177.539 176.094 0.115 0.000 1.041 103 V CA 0.554 62.895 62.300 0.067 0.000 1.057 103 V CB 0.026 31.891 31.823 0.069 0.000 0.711 103 V HN 0.245 nan 8.190 nan 0.000 0.468 104 I N -0.868 119.791 120.570 0.148 0.000 2.938 104 I HA 0.414 4.583 4.170 -0.001 0.000 0.285 104 I C 0.145 176.350 176.117 0.147 0.000 1.182 104 I CA 0.619 62.028 61.300 0.183 0.000 1.388 104 I CB 0.686 38.799 38.000 0.188 0.000 1.390 104 I HN 0.144 nan 8.210 nan 0.000 0.600 105 S N 3.196 118.984 115.700 0.147 0.000 2.627 105 S HA 0.586 5.055 4.470 -0.001 0.000 0.283 105 S C 0.087 174.724 174.600 0.062 0.000 1.127 105 S CA -0.918 57.344 58.200 0.103 0.000 0.863 105 S CB 1.791 65.051 63.200 0.099 0.000 1.121 105 S HN 0.718 nan 8.310 nan 0.000 0.479 106 L N 2.069 123.318 121.223 0.044 0.000 2.693 106 L HA 0.349 4.689 4.340 -0.001 0.000 0.235 106 L C 0.391 177.264 176.870 0.004 0.000 1.127 106 L CA -0.006 54.834 54.840 -0.000 0.000 0.914 106 L CB 0.316 42.387 42.059 0.019 0.000 1.193 106 L HN 0.699 nan 8.230 nan 0.000 0.502 107 S N -1.641 114.077 115.700 0.029 0.000 2.638 107 S HA 0.809 5.279 4.470 -0.001 0.000 0.274 107 S C -0.015 174.617 174.600 0.054 0.000 1.157 107 S CA -0.080 58.139 58.200 0.031 0.000 0.826 107 S CB 2.205 65.422 63.200 0.028 0.000 1.139 107 S HN 0.301 nan 8.310 nan 0.000 0.474 108 G N 1.820 110.650 108.800 0.051 0.000 2.698 108 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.233 108 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.233 108 G C 0.242 175.208 174.900 0.110 0.000 1.352 108 G CA 0.729 45.871 45.100 0.070 0.000 0.879 108 G HN 1.114 nan 8.290 nan 0.000 0.567 109 E N -0.495 119.796 120.200 0.151 0.000 2.086 109 E HA -0.154 4.195 4.350 -0.001 0.000 0.200 109 E C 1.797 178.561 176.600 0.273 0.000 1.012 109 E CA 2.203 58.730 56.400 0.212 0.000 0.812 109 E CB -0.264 29.610 29.700 0.291 0.000 0.743 109 E HN 0.718 nan 8.360 nan 0.000 0.453 110 H N -0.357 118.791 119.070 0.129 0.000 2.507 110 H HA 0.298 4.854 4.556 -0.001 0.000 0.294 110 H C 0.041 175.490 175.328 0.202 0.000 1.064 110 H CA -0.355 55.832 56.048 0.232 0.000 1.138 110 H CB 0.418 30.270 29.762 0.150 0.000 1.515 110 H HN -0.015 nan 8.280 nan 0.000 0.547 111 S N 1.797 117.603 115.700 0.176 0.000 2.537 111 S HA 0.002 4.472 4.470 -0.001 0.000 0.286 111 S C 1.521 176.070 174.600 -0.086 0.000 1.299 111 S CA -0.530 57.695 58.200 0.042 0.000 1.067 111 S CB 0.019 63.218 63.200 -0.001 0.000 0.864 111 S HN 0.536 nan 8.310 nan 0.000 0.494 112 I N 3.490 123.981 120.570 -0.131 0.000 3.812 112 I HA 0.328 4.498 4.170 -0.001 0.000 0.320 112 I C -0.167 175.764 176.117 -0.310 0.000 1.276 112 I CA -0.435 60.693 61.300 -0.286 0.000 1.164 112 I CB -0.075 37.786 38.000 -0.231 0.000 1.009 112 I HN 0.370 nan 8.210 nan 0.000 0.431 113 I N 3.607 124.037 120.570 -0.234 0.000 2.598 113 I HA 0.162 4.331 4.170 -0.001 0.000 0.284 113 I C 1.459 177.471 176.117 -0.175 0.000 1.140 113 I CA 0.966 62.144 61.300 -0.203 0.000 1.420 113 I CB -0.074 37.846 38.000 -0.133 0.000 1.387 113 I HN 0.586 nan 8.210 nan 0.000 0.553 114 G N 6.115 114.819 108.800 -0.159 0.000 2.136 114 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.242 114 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.242 114 G C 0.478 175.299 174.900 -0.133 0.000 0.989 114 G CA -0.156 44.873 45.100 -0.119 0.000 0.682 114 G HN 0.617 nan 8.290 nan 0.000 0.522 115 R N -1.044 119.341 120.500 -0.191 0.000 3.112 115 R HA 0.771 5.111 4.340 -0.001 0.000 0.227 115 R C -0.607 175.612 176.300 -0.134 0.000 1.519 115 R CA -0.473 55.511 56.100 -0.194 0.000 1.051 115 R CB 0.734 30.818 30.300 -0.359 0.000 1.652 115 R HN 0.115 nan 8.270 nan 0.000 0.517 116 T N 1.567 116.065 114.554 -0.092 0.000 2.824 116 T HA 0.364 4.714 4.350 -0.001 0.000 0.282 116 T C -0.448 174.231 174.700 -0.035 0.000 0.993 116 T CA -0.664 61.405 62.100 -0.052 0.000 0.967 116 T CB 1.181 70.031 68.868 -0.030 0.000 0.960 116 T HN 0.130 nan 8.240 nan 0.000 0.441 117 M N 3.581 123.149 119.600 -0.053 0.000 2.144 117 M HA 0.445 4.924 4.480 -0.001 0.000 0.356 117 M C -0.317 175.907 176.300 -0.126 0.000 1.217 117 M CA -0.753 54.489 55.300 -0.097 0.000 1.087 117 M CB 0.976 33.534 32.600 -0.070 0.000 1.609 117 M HN 0.470 nan 8.290 nan 0.000 0.467 118 V N 5.783 125.611 119.914 -0.142 0.000 2.656 118 V HA 0.636 4.755 4.120 -0.001 0.000 0.307 118 V C -1.396 174.625 176.094 -0.122 0.000 1.051 118 V CA -0.778 61.408 62.300 -0.190 0.000 0.893 118 V CB 2.264 33.847 31.823 -0.400 0.000 0.999 118 V HN 0.634 nan 8.190 nan 0.000 0.426 119 V N 6.935 126.826 119.914 -0.038 0.000 2.439 119 V HA 0.607 4.726 4.120 -0.001 0.000 0.282 119 V C -0.145 175.954 176.094 0.008 0.000 1.039 119 V CA 0.078 62.457 62.300 0.132 0.000 0.913 119 V CB 1.198 33.126 31.823 0.176 0.000 0.983 119 V HN 1.116 nan 8.190 nan 0.000 0.460 120 H N 3.005 122.182 119.070 0.178 0.000 2.570 120 H HA 0.358 4.914 4.556 -0.000 0.000 0.342 120 H C 0.941 176.429 175.328 0.265 0.000 1.245 120 H CA 0.246 56.419 56.048 0.208 0.000 1.318 120 H CB 1.166 31.093 29.762 0.274 0.000 1.694 120 H HN 0.752 nan 8.280 nan 0.000 0.592 121 E N 0.466 120.888 120.200 0.370 0.000 2.072 121 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 121 E C -0.373 176.412 176.600 0.308 0.000 0.982 121 E CA 1.074 57.657 56.400 0.304 0.000 0.803 121 E CB 0.346 30.163 29.700 0.195 0.000 0.755 121 E HN 0.462 nan 8.360 nan 0.000 0.453 122 K N -0.270 120.261 120.400 0.219 0.000 2.208 122 K HA 0.254 4.574 4.320 -0.001 0.000 0.241 122 K C -0.603 176.018 176.600 0.036 0.000 1.087 122 K CA -0.832 55.489 56.287 0.056 0.000 0.883 122 K CB 0.607 33.140 32.500 0.056 0.000 1.360 122 K HN -0.132 nan 8.250 nan 0.000 0.496 123 Q N 1.690 121.479 119.800 -0.018 0.000 2.304 123 Q HA -0.001 4.338 4.340 -0.001 0.000 0.260 123 Q C -0.961 175.088 176.000 0.081 0.000 0.965 123 Q CA -0.150 55.660 55.803 0.011 0.000 0.898 123 Q CB 0.831 29.559 28.738 -0.016 0.000 1.196 123 Q HN 0.442 nan 8.270 nan 0.000 0.402 124 D N 3.105 123.589 120.400 0.140 0.000 2.339 124 D HA -0.036 4.604 4.640 -0.001 0.000 0.256 124 D C 0.073 176.480 176.300 0.179 0.000 1.214 124 D CA -0.305 53.825 54.000 0.218 0.000 0.877 124 D CB 0.928 41.967 40.800 0.398 0.000 1.111 124 D HN 0.616 nan 8.370 nan 0.000 0.478 125 D N 3.934 124.425 120.400 0.153 0.000 2.363 125 D HA -0.084 4.556 4.640 -0.001 0.000 0.226 125 D C 1.194 177.565 176.300 0.118 0.000 1.020 125 D CA -0.080 53.986 54.000 0.109 0.000 0.892 125 D CB -0.573 40.270 40.800 0.073 0.000 0.900 125 D HN 0.590 nan 8.370 nan 0.000 0.531 126 L N -1.521 119.815 121.223 0.189 0.000 4.040 126 L HA -0.215 4.125 4.340 -0.001 0.000 0.410 126 L C 1.195 178.045 176.870 -0.034 0.000 1.187 126 L CA 0.196 55.058 54.840 0.037 0.000 0.956 126 L CB -2.253 39.809 42.059 0.004 0.000 2.022 126 L HN 0.422 nan 8.230 nan 0.000 0.897 127 G N -0.193 108.693 108.800 0.142 0.000 2.160 127 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.244 127 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.244 127 G C 0.527 175.446 174.900 0.031 0.000 1.022 127 G CA 0.583 45.742 45.100 0.097 0.000 0.741 127 G HN 0.537 nan 8.290 nan 0.000 0.508 128 K N -0.390 120.032 120.400 0.037 0.000 2.506 128 K HA 0.309 4.628 4.320 -0.001 0.000 0.204 128 K C 1.919 178.531 176.600 0.021 0.000 1.045 128 K CA 0.237 56.535 56.287 0.018 0.000 1.074 128 K CB 1.100 33.607 32.500 0.011 0.000 0.842 128 K HN 0.277 nan 8.250 nan 0.000 0.514 129 G N 0.664 109.482 108.800 0.029 0.000 2.712 129 G HA2 0.049 4.009 3.960 -0.001 0.000 0.212 129 G HA3 0.049 4.009 3.960 -0.001 0.000 0.212 129 G C 1.081 175.989 174.900 0.013 0.000 1.142 129 G CA 0.517 45.630 45.100 0.022 0.000 0.789 129 G HN 0.375 nan 8.290 nan 0.000 0.535 130 G N 0.207 109.013 108.800 0.010 0.000 2.189 130 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.267 130 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.267 130 G C 0.390 175.292 174.900 0.003 0.000 0.975 130 G CA 0.730 45.833 45.100 0.005 0.000 0.644 130 G HN 0.996 nan 8.290 nan 0.000 0.537 131 N N -0.582 118.119 118.700 0.003 0.000 2.592 131 N HA 0.453 5.193 4.740 -0.001 0.000 0.292 131 N C 0.822 176.330 175.510 -0.005 0.000 1.260 131 N CA -0.387 52.662 53.050 -0.002 0.000 0.910 131 N CB 0.730 39.215 38.487 -0.003 0.000 1.257 131 N HN 0.141 nan 8.380 nan 0.000 0.569 132 E N -0.662 119.533 120.200 -0.009 0.000 2.106 132 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 132 E C 0.645 177.231 176.600 -0.024 0.000 0.984 132 E CA 0.835 57.227 56.400 -0.013 0.000 0.806 132 E CB 0.145 29.837 29.700 -0.012 0.000 0.750 132 E HN 0.492 nan 8.360 nan 0.000 0.458 133 E N 0.379 120.560 120.200 -0.031 0.000 2.118 133 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 133 E C 2.020 178.574 176.600 -0.078 0.000 0.992 133 E CA 0.873 57.239 56.400 -0.057 0.000 0.804 133 E CB -0.449 29.223 29.700 -0.048 0.000 0.741 133 E HN 0.121 nan 8.360 nan 0.000 0.458 134 S N 0.217 115.896 115.700 -0.035 0.000 2.383 134 S HA -0.136 4.333 4.470 -0.001 0.000 0.229 134 S C 1.922 176.548 174.600 0.044 0.000 1.030 134 S CA 1.956 60.157 58.200 0.003 0.000 1.002 134 S CB -0.301 62.916 63.200 0.029 0.000 0.829 134 S HN 0.453 nan 8.310 nan 0.000 0.467 135 T N -2.314 112.249 114.554 0.016 0.000 3.252 135 T HA 0.309 4.659 4.350 -0.001 0.000 0.250 135 T C 1.109 175.826 174.700 0.028 0.000 1.123 135 T CA 0.435 62.553 62.100 0.030 0.000 1.006 135 T CB 0.127 68.998 68.868 0.006 0.000 0.992 135 T HN 0.277 nan 8.240 nan 0.000 0.547 136 K N 0.771 121.136 120.400 -0.057 0.000 2.524 136 K HA 0.201 4.521 4.320 -0.001 0.000 0.210 136 K C 2.057 178.396 176.600 -0.435 0.000 1.340 136 K CA 0.886 57.099 56.287 -0.122 0.000 0.880 136 K CB 0.366 32.784 32.500 -0.138 0.000 1.616 136 K HN 0.286 nan 8.250 nan 0.000 0.457 137 T N -3.326 110.882 114.554 -0.576 0.000 3.003 137 T HA 0.270 4.620 4.350 -0.001 0.000 0.261 137 T C 1.185 175.398 174.700 -0.812 0.000 1.003 137 T CA 0.510 62.127 62.100 -0.805 0.000 0.917 137 T CB 0.982 69.593 68.868 -0.428 0.000 1.084 137 T HN 0.366 nan 8.240 nan 0.000 0.522 138 G N 2.431 110.777 108.800 -0.757 0.000 2.162 138 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.260 138 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.260 138 G C 0.545 175.407 174.900 -0.063 0.000 0.976 138 G CA 0.221 45.173 45.100 -0.246 0.000 0.655 138 G HN 0.635 nan 8.290 nan 0.000 0.533 139 N N -2.224 116.408 118.700 -0.114 0.000 2.878 139 N HA -0.270 4.470 4.740 -0.001 0.000 0.247 139 N C 1.557 177.063 175.510 -0.007 0.000 1.021 139 N CA 1.601 54.626 53.050 -0.041 0.000 0.873 139 N CB -1.439 37.045 38.487 -0.004 0.000 1.128 139 N HN 1.591 nan 8.380 nan 0.000 0.571 140 A N 0.320 123.122 122.820 -0.030 0.000 2.172 140 A HA 0.366 4.686 4.320 -0.001 0.000 0.216 140 A C 1.621 179.274 177.584 0.114 0.000 1.154 140 A CA 2.283 54.345 52.037 0.041 0.000 0.701 140 A CB -0.365 18.653 19.000 0.031 0.000 0.789 140 A HN 1.261 nan 8.150 nan 0.000 0.465 141 G N -0.776 108.081 108.800 0.095 0.000 2.512 141 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.240 141 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.240 141 G C 0.386 175.467 174.900 0.301 0.000 1.246 141 G CA 0.471 45.668 45.100 0.161 0.000 0.919 141 G HN 1.739 nan 8.290 nan 0.000 0.577 142 S N 0.006 115.846 115.700 0.232 0.000 2.600 142 S HA 0.589 5.059 4.470 -0.001 0.000 0.265 142 S C 0.418 175.112 174.600 0.155 0.000 1.325 142 S CA 0.245 58.557 58.200 0.185 0.000 1.002 142 S CB 0.995 64.255 63.200 0.101 0.000 0.921 142 S HN 0.831 nan 8.310 nan 0.000 0.554 143 R N 1.501 122.002 120.500 0.002 0.000 2.204 143 R HA 0.337 4.677 4.340 -0.001 0.000 0.341 143 R C 0.473 176.707 176.300 -0.111 0.000 1.035 143 R CA -0.321 55.665 56.100 -0.190 0.000 0.887 143 R CB 0.254 30.409 30.300 -0.242 0.000 1.114 143 R HN 0.629 nan 8.270 nan 0.000 0.473 144 L N 1.299 122.464 121.223 -0.096 0.000 2.095 144 L HA 0.129 4.469 4.340 -0.001 0.000 0.204 144 L C 0.919 177.748 176.870 -0.069 0.000 1.080 144 L CA 0.823 55.630 54.840 -0.056 0.000 0.759 144 L CB -0.031 41.999 42.059 -0.048 0.000 0.914 144 L HN 0.619 nan 8.230 nan 0.000 0.439 145 A N -1.261 121.506 122.820 -0.090 0.000 2.606 145 A HA 0.624 4.944 4.320 -0.001 0.000 0.293 145 A C -1.160 176.368 177.584 -0.093 0.000 1.082 145 A CA -0.473 51.520 52.037 -0.073 0.000 0.685 145 A CB 1.388 20.360 19.000 -0.046 0.000 1.284 145 A HN 0.274 nan 8.150 nan 0.000 0.408 146 C N -1.044 118.210 119.300 -0.076 0.000 3.306 146 C HA 1.047 5.507 4.460 -0.001 0.000 0.335 146 C C 0.035 174.995 174.990 -0.050 0.000 1.382 146 C CA -0.010 58.959 59.018 -0.082 0.000 1.254 146 C CB 1.197 28.860 27.740 -0.129 0.000 1.555 146 C HN 2.499 nan 8.230 nan 0.000 0.463 147 G N -0.131 108.644 108.800 -0.042 0.000 2.673 147 G HA2 0.629 4.589 3.960 -0.001 0.000 0.292 147 G HA3 0.629 4.589 3.960 -0.001 0.000 0.292 147 G C -1.717 173.164 174.900 -0.031 0.000 1.450 147 G CA -0.460 44.624 45.100 -0.027 0.000 0.837 147 G HN 1.332 nan 8.290 nan 0.000 0.505 148 V N 1.189 121.083 119.914 -0.033 0.000 2.546 148 V HA 0.316 4.436 4.120 -0.001 0.000 0.284 148 V C 0.509 176.568 176.094 -0.059 0.000 1.050 148 V CA -0.405 61.866 62.300 -0.049 0.000 0.981 148 V CB 1.329 33.125 31.823 -0.044 0.000 0.990 148 V HN 0.551 nan 8.190 nan 0.000 0.474 149 I N 4.509 125.012 120.570 -0.111 0.000 2.421 149 I HA 0.400 4.569 4.170 -0.001 0.000 0.291 149 I C 0.989 177.017 176.117 -0.149 0.000 1.089 149 I CA 0.680 61.874 61.300 -0.175 0.000 1.354 149 I CB 0.402 38.171 38.000 -0.385 0.000 1.413 149 I HN 0.741 nan 8.210 nan 0.000 0.513 150 G N 6.503 115.248 108.800 -0.092 0.000 2.473 150 G HA2 0.657 4.617 3.960 -0.001 0.000 0.321 150 G HA3 0.657 4.617 3.960 -0.001 0.000 0.321 150 G C -0.381 174.488 174.900 -0.052 0.000 1.200 150 G CA -0.863 44.198 45.100 -0.065 0.000 0.963 150 G HN 0.473 nan 8.290 nan 0.000 0.483 151 I N 1.333 121.879 120.570 -0.041 0.000 2.668 151 I HA 0.254 4.423 4.170 -0.001 0.000 0.285 151 I C 0.951 177.065 176.117 -0.004 0.000 1.168 151 I CA 0.282 61.569 61.300 -0.022 0.000 1.424 151 I CB 0.734 38.724 38.000 -0.018 0.000 1.377 151 I HN 0.475 nan 8.210 nan 0.000 0.560 152 A N 6.654 129.481 122.820 0.011 0.000 2.330 152 A HA 0.591 4.911 4.320 -0.001 0.000 0.329 152 A C -0.295 177.306 177.584 0.029 0.000 1.135 152 A CA -0.689 51.360 52.037 0.021 0.000 0.817 152 A CB 1.279 20.296 19.000 0.028 0.000 1.269 152 A HN 0.757 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.818 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481