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 2uyg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVLILNGPNL NLLGRREPEV YGRTTLEELE ALCEAWGAEL GLGVVFRQTN DATA SEQUENCE YEGQLIEWVQ QAHQEGFLAI VLNPGALTHY SYALLDAIRA QPLPVVEVHL DATA SEQUENCE TNLHAREEFR RHSVTAPACR GIVSGFGPLS YKLALVYLAE TL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.478 176.300 0.296 0.000 1.140 1 M CA 0.000 55.385 55.300 0.142 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 V N 5.622 125.706 119.914 0.283 0.000 2.495 2 V HA 0.628 4.747 4.120 -0.002 0.000 0.298 2 V C -1.418 174.674 176.094 -0.004 0.000 1.031 2 V CA -0.620 61.796 62.300 0.194 0.000 0.871 2 V CB 1.896 33.785 31.823 0.109 0.000 0.988 2 V HN 0.889 nan 8.190 nan 0.000 0.432 3 L N 7.367 128.373 121.223 -0.362 0.000 2.315 3 L HA 0.489 4.828 4.340 -0.002 0.000 0.283 3 L C -0.370 176.318 176.870 -0.303 0.000 1.089 3 L CA -0.259 54.174 54.840 -0.679 0.000 0.833 3 L CB 0.938 42.420 42.059 -0.962 0.000 1.170 3 L HN 0.633 nan 8.230 nan 0.000 0.442 4 I N 6.382 126.819 120.570 -0.222 0.000 2.304 4 I HA 0.300 4.469 4.170 -0.002 0.000 0.291 4 I C -0.396 175.526 176.117 -0.325 0.000 1.018 4 I CA -0.371 60.841 61.300 -0.147 0.000 1.260 4 I CB 1.171 39.202 38.000 0.050 0.000 1.390 4 I HN 0.434 nan 8.210 nan 0.000 0.475 5 L N 6.754 127.844 121.223 -0.223 0.000 2.365 5 L HA 0.484 4.823 4.340 -0.002 0.000 0.273 5 L C -0.785 176.013 176.870 -0.121 0.000 1.000 5 L CA -0.604 54.124 54.840 -0.186 0.000 0.819 5 L CB 1.938 43.970 42.059 -0.045 0.000 1.284 5 L HN 0.567 nan 8.230 nan 0.000 0.418 6 N N 0.700 119.338 118.700 -0.104 0.000 2.269 6 N HA 0.640 5.379 4.740 -0.002 0.000 0.304 6 N C -0.061 175.470 175.510 0.035 0.000 1.072 6 N CA -0.499 52.528 53.050 -0.037 0.000 0.802 6 N CB 2.185 40.622 38.487 -0.083 0.000 1.348 6 N HN 0.672 nan 8.380 nan 0.000 0.484 7 G N 0.410 109.224 108.800 0.022 0.000 2.543 7 G HA2 0.434 4.393 3.960 -0.002 0.000 0.267 7 G HA3 0.434 4.393 3.960 -0.002 0.000 0.267 7 G C -2.505 172.410 174.900 0.025 0.000 1.406 7 G CA -1.279 43.832 45.100 0.018 0.000 1.048 7 G HN 0.321 nan 8.290 nan 0.000 0.548 8 P HA 0.004 nan 4.420 nan 0.000 0.265 8 P C -0.152 177.157 177.300 0.015 0.000 1.187 8 P CA 0.356 63.463 63.100 0.012 0.000 0.766 8 P CB 0.492 32.196 31.700 0.005 0.000 0.820 9 N N -0.051 118.651 118.700 0.002 0.000 2.955 9 N HA -0.183 4.556 4.740 -0.002 0.000 0.230 9 N C 0.961 176.441 175.510 -0.050 0.000 0.891 9 N CA 1.037 54.074 53.050 -0.021 0.000 1.002 9 N CB -1.759 36.715 38.487 -0.021 0.000 1.063 9 N HN 0.390 nan 8.380 nan 0.000 0.601 10 L N 1.728 122.939 121.223 -0.021 0.000 2.376 10 L HA -0.056 4.283 4.340 -0.002 0.000 0.219 10 L C 2.162 179.034 176.870 0.005 0.000 1.133 10 L CA 1.230 56.057 54.840 -0.022 0.000 0.816 10 L CB -0.414 41.666 42.059 0.034 0.000 0.933 10 L HN 0.314 nan 8.230 nan 0.000 0.449 11 N N 1.052 119.766 118.700 0.023 0.000 2.348 11 N HA -0.212 4.527 4.740 -0.002 0.000 0.185 11 N C 1.476 176.990 175.510 0.007 0.000 1.019 11 N CA 1.456 54.526 53.050 0.033 0.000 0.880 11 N CB -0.462 38.053 38.487 0.048 0.000 0.965 11 N HN 0.413 nan 8.380 nan 0.000 0.437 12 L N -0.385 120.826 121.223 -0.021 0.000 2.567 12 L HA 0.182 4.521 4.340 -0.002 0.000 0.225 12 L C 0.205 177.048 176.870 -0.046 0.000 1.119 12 L CA -0.519 54.303 54.840 -0.030 0.000 0.871 12 L CB -0.257 41.783 42.059 -0.031 0.000 1.036 12 L HN 0.022 nan 8.230 nan 0.000 0.459 13 L N 1.264 122.444 121.223 -0.071 0.000 2.667 13 L HA -0.081 4.258 4.340 -0.002 0.000 0.296 13 L C 1.359 178.222 176.870 -0.011 0.000 1.252 13 L CA 1.889 56.695 54.840 -0.057 0.000 0.891 13 L CB -0.530 41.509 42.059 -0.035 0.000 1.141 13 L HN 0.429 nan 8.230 nan 0.000 0.501 14 G N 3.118 111.927 108.800 0.015 0.000 2.784 14 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.204 14 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.204 14 G C 1.354 176.271 174.900 0.028 0.000 1.300 14 G CA 0.143 45.256 45.100 0.021 0.000 0.863 14 G HN 0.469 nan 8.290 nan 0.000 0.541 15 R N 1.220 121.732 120.500 0.019 0.000 2.140 15 R HA 0.091 4.430 4.340 -0.002 0.000 0.213 15 R C 1.509 177.832 176.300 0.039 0.000 1.059 15 R CA 0.792 56.906 56.100 0.024 0.000 1.000 15 R CB -0.117 30.192 30.300 0.014 0.000 0.910 15 R HN 0.680 nan 8.270 nan 0.000 0.455 16 R N 2.089 122.612 120.500 0.038 0.000 2.272 16 R HA 0.165 4.504 4.340 -0.002 0.000 0.334 16 R C -0.739 175.658 176.300 0.162 0.000 1.117 16 R CA -0.229 55.914 56.100 0.072 0.000 0.966 16 R CB 0.502 30.812 30.300 0.017 0.000 1.049 16 R HN -0.135 nan 8.270 nan 0.000 0.477 17 E N 1.657 121.938 120.200 0.134 0.000 9.238 17 E HA -0.181 4.168 4.350 -0.002 0.000 0.434 17 E C -2.288 174.372 176.600 0.100 0.000 1.429 17 E CA 1.122 57.596 56.400 0.124 0.000 2.485 17 E CB -0.504 29.291 29.700 0.158 0.000 1.045 17 E HN 0.614 nan 8.360 nan 0.000 0.377 18 P HA 0.214 nan 4.420 nan 0.000 0.211 18 P C 0.516 177.846 177.300 0.051 0.000 1.028 18 P CA 0.355 63.494 63.100 0.065 0.000 1.063 18 P CB 0.300 32.026 31.700 0.043 0.000 0.867 19 E N 0.019 120.233 120.200 0.023 0.000 2.474 19 E HA 0.086 4.435 4.350 -0.002 0.000 0.194 19 E C 1.728 178.300 176.600 -0.048 0.000 1.041 19 E CA 0.116 56.514 56.400 -0.004 0.000 0.874 19 E CB 0.225 29.921 29.700 -0.006 0.000 0.914 19 E HN -0.036 nan 8.360 nan 0.000 0.498 20 V N -0.064 119.812 119.914 -0.063 0.000 2.232 20 V HA -0.211 3.908 4.120 -0.002 0.000 0.239 20 V C 1.783 177.706 176.094 -0.284 0.000 1.040 20 V CA 1.589 63.762 62.300 -0.212 0.000 0.996 20 V CB -0.653 31.023 31.823 -0.247 0.000 0.638 20 V HN 0.213 nan 8.190 nan 0.000 0.453 21 Y N 0.228 120.551 120.300 0.038 0.000 2.389 21 Y HA 0.483 5.032 4.550 -0.001 0.000 0.292 21 Y C 1.379 177.311 175.900 0.054 0.000 1.117 21 Y CA 0.914 59.046 58.100 0.053 0.000 1.195 21 Y CB 0.146 38.643 38.460 0.062 0.000 1.076 21 Y HN 0.503 nan 8.280 nan 0.000 0.548 22 G N 0.404 109.307 108.800 0.173 0.000 2.422 22 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.607 22 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.607 22 G C 0.251 175.214 174.900 0.106 0.000 1.270 22 G CA -0.278 44.893 45.100 0.118 0.000 0.992 22 G HN 0.201 nan 8.290 nan 0.000 0.499 23 R N -0.455 120.089 120.500 0.074 0.000 2.365 23 R HA 0.187 4.526 4.340 -0.002 0.000 0.223 23 R C 1.129 177.451 176.300 0.037 0.000 0.899 23 R CA 1.198 57.329 56.100 0.052 0.000 1.059 23 R CB -0.368 29.954 30.300 0.037 0.000 1.086 23 R HN 1.210 nan 8.270 nan 0.000 0.522 24 T N 1.890 116.469 114.554 0.043 0.000 2.916 24 T HA 0.136 4.485 4.350 -0.002 0.000 0.303 24 T C 0.411 175.112 174.700 0.001 0.000 1.025 24 T CA 0.078 62.185 62.100 0.012 0.000 1.142 24 T CB 1.061 69.933 68.868 0.007 0.000 0.947 24 T HN 0.414 nan 8.240 nan 0.000 0.544 25 T N 3.047 117.584 114.554 -0.028 0.000 2.862 25 T HA 0.382 4.731 4.350 -0.002 0.000 0.276 25 T C 1.278 175.946 174.700 -0.053 0.000 0.974 25 T CA -0.934 61.148 62.100 -0.030 0.000 0.966 25 T CB 0.889 69.737 68.868 -0.033 0.000 1.072 25 T HN 0.461 nan 8.240 nan 0.000 0.538 26 L N 0.408 121.612 121.223 -0.031 0.000 2.027 26 L HA 0.065 4.404 4.340 -0.002 0.000 0.206 26 L C 2.696 179.496 176.870 -0.117 0.000 1.074 26 L CA 1.780 56.613 54.840 -0.012 0.000 0.745 26 L CB -1.155 40.944 42.059 0.068 0.000 0.898 26 L HN 0.865 nan 8.230 nan 0.000 0.433 27 E N -0.392 119.747 120.200 -0.100 0.000 2.070 27 E HA -0.282 4.067 4.350 -0.002 0.000 0.197 27 E C 1.986 178.452 176.600 -0.224 0.000 1.004 27 E CA 1.953 58.263 56.400 -0.150 0.000 0.805 27 E CB -0.053 29.591 29.700 -0.092 0.000 0.744 27 E HN 0.651 nan 8.360 nan 0.000 0.451 28 E N 0.666 120.757 120.200 -0.182 0.000 2.106 28 E HA -0.138 4.210 4.350 -0.002 0.000 0.192 28 E C 2.287 178.709 176.600 -0.298 0.000 0.984 28 E CA 0.345 56.623 56.400 -0.203 0.000 0.806 28 E CB -0.076 29.543 29.700 -0.136 0.000 0.750 28 E HN 0.224 nan 8.360 nan 0.000 0.458 29 L N 1.477 122.517 121.223 -0.305 0.000 2.012 29 L HA -0.267 4.072 4.340 -0.002 0.000 0.210 29 L C 2.214 178.692 176.870 -0.654 0.000 1.073 29 L CA 1.769 56.368 54.840 -0.400 0.000 0.748 29 L CB -0.314 41.562 42.059 -0.306 0.000 0.891 29 L HN 0.223 nan 8.230 nan 0.000 0.431 30 E N -0.060 119.568 120.200 -0.954 0.000 2.077 30 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 30 E C 2.110 178.342 176.600 -0.614 0.000 0.989 30 E CA 1.162 56.820 56.400 -1.237 0.000 0.800 30 E CB -0.295 28.741 29.700 -1.106 0.000 0.746 30 E HN 0.588 nan 8.360 nan 0.000 0.452 31 A N 1.613 124.155 122.820 -0.463 0.000 1.898 31 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 31 A C 2.184 179.516 177.584 -0.420 0.000 1.181 31 A CA 0.900 52.732 52.037 -0.342 0.000 0.620 31 A CB -0.404 18.438 19.000 -0.263 0.000 0.819 31 A HN 0.096 nan 8.150 nan 0.000 0.442 32 L N -0.153 120.739 121.223 -0.552 0.000 2.013 32 L HA -0.229 4.110 4.340 -0.002 0.000 0.212 32 L C 2.741 179.061 176.870 -0.916 0.000 1.073 32 L CA 1.626 55.902 54.840 -0.940 0.000 0.753 32 L CB -1.591 39.789 42.059 -1.130 0.000 0.890 32 L HN 0.526 nan 8.230 nan 0.000 0.432 33 C N -0.540 118.482 119.300 -0.462 0.000 2.425 33 C HA -0.137 4.322 4.460 -0.002 0.000 0.277 33 C C 2.760 177.738 174.990 -0.020 0.000 1.280 33 C CA 0.782 59.776 59.018 -0.039 0.000 1.744 33 C CB -0.756 27.046 27.740 0.102 0.000 1.989 33 C HN 0.631 nan 8.230 nan 0.000 0.491 34 E N 1.803 121.923 120.200 -0.133 0.000 2.051 34 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 34 E C 2.172 178.736 176.600 -0.059 0.000 0.991 34 E CA 1.868 58.223 56.400 -0.074 0.000 0.799 34 E CB -0.310 29.325 29.700 -0.109 0.000 0.748 34 E HN 0.549 nan 8.360 nan 0.000 0.449 35 A N 1.065 123.791 122.820 -0.156 0.000 1.873 35 A HA -0.133 4.186 4.320 -0.002 0.000 0.215 35 A C 2.003 179.596 177.584 0.016 0.000 1.186 35 A CA 1.216 53.178 52.037 -0.126 0.000 0.616 35 A CB -1.153 17.697 19.000 -0.251 0.000 0.823 35 A HN 0.481 nan 8.150 nan 0.000 0.442 36 W N 0.039 121.341 121.300 0.004 0.000 2.363 36 W HA -0.059 4.602 4.660 0.001 0.000 0.296 36 W C 2.474 179.007 176.519 0.024 0.000 1.212 36 W CA 0.670 58.026 57.345 0.018 0.000 1.260 36 W CB -1.524 27.956 29.460 0.034 0.000 1.131 36 W HN 0.420 nan 8.180 nan 0.000 0.530 37 G N 0.385 109.340 108.800 0.257 0.000 2.433 37 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.216 37 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.216 37 G C 1.811 176.778 174.900 0.112 0.000 1.186 37 G CA 2.045 47.243 45.100 0.163 0.000 0.779 37 G HN 0.245 nan 8.290 nan 0.000 0.543 38 A N 1.652 124.523 122.820 0.085 0.000 1.902 38 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 38 A C 2.232 179.852 177.584 0.059 0.000 1.181 38 A CA 2.048 54.117 52.037 0.054 0.000 0.623 38 A CB -0.477 18.539 19.000 0.027 0.000 0.818 38 A HN 0.526 nan 8.150 nan 0.000 0.443 39 E N -0.424 119.824 120.200 0.081 0.000 2.130 39 E HA -0.218 4.131 4.350 -0.002 0.000 0.196 39 E C 1.409 178.042 176.600 0.055 0.000 0.998 39 E CA 1.484 57.926 56.400 0.069 0.000 0.806 39 E CB -0.456 29.297 29.700 0.089 0.000 0.738 39 E HN 0.499 nan 8.360 nan 0.000 0.459 40 L N -0.034 121.229 121.223 0.067 0.000 2.700 40 L HA 0.347 4.686 4.340 -0.002 0.000 0.234 40 L C 0.953 177.846 176.870 0.038 0.000 1.156 40 L CA 1.003 55.873 54.840 0.050 0.000 0.946 40 L CB 0.222 42.319 42.059 0.063 0.000 1.216 40 L HN 0.324 nan 8.230 nan 0.000 0.493 41 G N -0.172 108.650 108.800 0.038 0.000 2.132 41 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.234 41 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.234 41 G C -0.330 174.590 174.900 0.032 0.000 0.989 41 G CA 0.270 45.386 45.100 0.027 0.000 0.676 41 G HN 0.201 nan 8.290 nan 0.000 0.522 42 L N 1.166 122.418 121.223 0.049 0.000 2.356 42 L HA 0.750 5.089 4.340 -0.002 0.000 0.277 42 L C 0.956 177.869 176.870 0.071 0.000 0.996 42 L CA -0.540 54.336 54.840 0.061 0.000 0.822 42 L CB 1.445 43.549 42.059 0.075 0.000 1.256 42 L HN 0.310 nan 8.230 nan 0.000 0.413 43 G N 2.771 111.615 108.800 0.072 0.000 2.403 43 G HA2 0.514 4.472 3.960 -0.002 0.000 0.259 43 G HA3 0.514 4.472 3.960 -0.002 0.000 0.259 43 G C -0.526 174.452 174.900 0.130 0.000 1.244 43 G CA -0.189 44.962 45.100 0.085 0.000 0.849 43 G HN 0.624 nan 8.290 nan 0.000 0.532 44 V N 0.737 120.726 119.914 0.125 0.000 2.680 44 V HA 0.819 4.938 4.120 -0.002 0.000 0.309 44 V C -0.450 175.730 176.094 0.144 0.000 1.052 44 V CA -1.144 61.242 62.300 0.144 0.000 0.908 44 V CB 1.596 33.503 31.823 0.139 0.000 1.001 44 V HN 0.785 nan 8.190 nan 0.000 0.431 45 V N 5.709 125.701 119.914 0.130 0.000 2.540 45 V HA 0.737 4.856 4.120 -0.002 0.000 0.302 45 V C -1.365 174.730 176.094 0.002 0.000 1.035 45 V CA -0.612 61.731 62.300 0.072 0.000 0.873 45 V CB 1.607 33.494 31.823 0.108 0.000 0.992 45 V HN 0.980 nan 8.190 nan 0.000 0.428 46 F N 7.240 127.111 119.950 -0.132 0.000 2.482 46 F HA 0.812 5.339 4.527 -0.001 0.000 0.331 46 F C 0.008 175.694 175.800 -0.190 0.000 1.115 46 F CA -0.405 57.515 58.000 -0.132 0.000 0.955 46 F CB 1.355 40.303 39.000 -0.086 0.000 1.136 46 F HN 0.498 nan 8.300 nan 0.000 0.452 47 R N 3.918 124.087 120.500 -0.553 0.000 2.740 47 R HA 0.433 4.772 4.340 -0.002 0.000 0.273 47 R C -1.678 174.446 176.300 -0.293 0.000 0.998 47 R CA -1.150 54.673 56.100 -0.462 0.000 0.900 47 R CB 2.441 32.147 30.300 -0.990 0.000 1.223 47 R HN 0.536 nan 8.270 nan 0.000 0.466 48 Q N 1.390 121.221 119.800 0.051 0.000 2.315 48 Q HA 0.434 4.773 4.340 -0.002 0.000 0.273 48 Q C -1.749 174.444 176.000 0.322 0.000 1.053 48 Q CA -0.263 55.636 55.803 0.160 0.000 0.817 48 Q CB 2.928 31.723 28.738 0.095 0.000 1.326 48 Q HN 0.699 nan 8.270 nan 0.000 0.423 49 T N 1.950 116.643 114.554 0.231 0.000 2.932 49 T HA 0.435 4.784 4.350 -0.002 0.000 0.318 49 T C -0.326 174.423 174.700 0.081 0.000 1.265 49 T CA -0.423 61.761 62.100 0.140 0.000 1.036 49 T CB 0.889 69.716 68.868 -0.069 0.000 1.209 49 T HN 0.608 nan 8.240 nan 0.000 0.484 50 N N 1.909 120.665 118.700 0.094 0.000 2.336 50 N HA 0.099 4.837 4.740 -0.002 0.000 0.189 50 N C -0.807 174.635 175.510 -0.114 0.000 1.113 50 N CA 0.280 53.317 53.050 -0.022 0.000 0.858 50 N CB 0.361 38.799 38.487 -0.081 0.000 0.970 50 N HN 0.573 nan 8.380 nan 0.000 0.471 51 Y N 1.056 121.296 120.300 -0.101 0.000 2.342 51 Y HA 0.131 4.679 4.550 -0.003 0.000 0.338 51 Y C 1.626 177.433 175.900 -0.155 0.000 0.965 51 Y CA -0.755 57.275 58.100 -0.118 0.000 1.159 51 Y CB 1.588 39.962 38.460 -0.144 0.000 1.157 51 Y HN -0.021 nan 8.280 nan 0.000 0.486 52 E N 2.751 122.953 120.200 0.003 0.000 2.114 52 E HA -0.242 4.107 4.350 -0.002 0.000 0.199 52 E C 2.043 178.601 176.600 -0.070 0.000 1.008 52 E CA 1.777 58.143 56.400 -0.056 0.000 0.810 52 E CB -0.106 29.557 29.700 -0.062 0.000 0.739 52 E HN 1.062 nan 8.360 nan 0.000 0.456 53 G N 0.418 109.198 108.800 -0.033 0.000 2.402 53 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.216 53 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.216 53 G C 1.489 176.276 174.900 -0.188 0.000 1.162 53 G CA 0.923 45.977 45.100 -0.076 0.000 0.777 53 G HN 0.372 nan 8.290 nan 0.000 0.539 54 Q N -0.199 119.433 119.800 -0.279 0.000 2.123 54 Q HA 0.146 4.485 4.340 -0.002 0.000 0.199 54 Q C 2.371 177.936 176.000 -0.725 0.000 0.966 54 Q CA 0.663 56.103 55.803 -0.605 0.000 0.845 54 Q CB -0.350 27.951 28.738 -0.729 0.000 0.907 54 Q HN 0.418 nan 8.270 nan 0.000 0.439 55 L N 0.140 121.116 121.223 -0.411 0.000 2.042 55 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 55 L C 2.264 179.077 176.870 -0.095 0.000 1.076 55 L CA 1.329 56.065 54.840 -0.174 0.000 0.749 55 L CB -0.322 41.690 42.059 -0.079 0.000 0.893 55 L HN 0.426 nan 8.230 nan 0.000 0.432 56 I N -0.434 120.066 120.570 -0.116 0.000 2.179 56 I HA -0.325 3.844 4.170 -0.002 0.000 0.242 56 I C 2.449 178.538 176.117 -0.045 0.000 1.088 56 I CA 1.343 62.606 61.300 -0.061 0.000 1.357 56 I CB -0.319 37.645 38.000 -0.060 0.000 1.051 56 I HN 0.318 nan 8.210 nan 0.000 0.409 57 E N 0.041 120.171 120.200 -0.116 0.000 2.085 57 E HA -0.241 4.108 4.350 -0.002 0.000 0.194 57 E C 2.094 178.722 176.600 0.047 0.000 0.994 57 E CA 1.462 57.812 56.400 -0.084 0.000 0.801 57 E CB -0.149 29.441 29.700 -0.183 0.000 0.743 57 E HN 0.548 nan 8.360 nan 0.000 0.453 58 W N 0.332 121.611 121.300 -0.036 0.000 2.418 58 W HA -0.068 4.590 4.660 -0.003 0.000 0.292 58 W C 2.377 178.869 176.519 -0.046 0.000 1.213 58 W CA 0.745 58.062 57.345 -0.047 0.000 1.283 58 W CB -1.134 28.283 29.460 -0.073 0.000 1.119 58 W HN 0.022 nan 8.180 nan 0.000 0.542 59 V N 0.748 120.765 119.914 0.171 0.000 2.515 59 V HA -0.252 3.867 4.120 -0.002 0.000 0.250 59 V C 1.883 178.038 176.094 0.103 0.000 1.058 59 V CA 2.038 64.401 62.300 0.105 0.000 1.064 59 V CB -0.422 31.438 31.823 0.063 0.000 0.675 59 V HN 0.182 nan 8.190 nan 0.000 0.461 60 Q N -0.304 119.548 119.800 0.087 0.000 2.170 60 Q HA -0.236 4.103 4.340 -0.002 0.000 0.203 60 Q C 2.272 178.302 176.000 0.050 0.000 0.976 60 Q CA 2.145 58.000 55.803 0.086 0.000 0.858 60 Q CB -0.113 28.659 28.738 0.056 0.000 0.907 60 Q HN 0.698 nan 8.270 nan 0.000 0.433 61 Q N -0.668 119.156 119.800 0.040 0.000 2.396 61 Q HA 0.127 4.465 4.340 -0.002 0.000 0.209 61 Q C 1.831 177.813 176.000 -0.030 0.000 0.906 61 Q CA 0.508 56.292 55.803 -0.032 0.000 0.927 61 Q CB 0.192 28.967 28.738 0.062 0.000 1.069 61 Q HN 0.369 nan 8.270 nan 0.000 0.523 62 A N 0.764 123.633 122.820 0.082 0.000 1.903 62 A HA -0.321 3.998 4.320 -0.002 0.000 0.219 62 A C 1.747 179.471 177.584 0.233 0.000 1.191 62 A CA 2.274 54.433 52.037 0.204 0.000 0.638 62 A CB -1.101 17.977 19.000 0.129 0.000 0.823 62 A HN 0.734 nan 8.150 nan 0.000 0.451 63 H N -0.993 118.172 119.070 0.158 0.000 2.353 63 H HA -0.068 4.487 4.556 -0.002 0.000 0.300 63 H C 1.831 177.204 175.328 0.075 0.000 1.090 63 H CA 1.618 57.733 56.048 0.112 0.000 1.327 63 H CB -0.671 29.137 29.762 0.076 0.000 1.383 63 H HN 0.599 nan 8.280 nan 0.000 0.508 64 Q N 0.417 119.936 119.800 -0.467 0.000 2.226 64 Q HA -0.133 4.205 4.340 -0.002 0.000 0.204 64 Q C 1.690 177.644 176.000 -0.075 0.000 0.975 64 Q CA 1.562 57.245 55.803 -0.200 0.000 0.866 64 Q CB -0.030 28.576 28.738 -0.220 0.000 0.915 64 Q HN 0.738 nan 8.270 nan 0.000 0.440 65 E N -0.785 119.387 120.200 -0.047 0.000 2.481 65 E HA 0.019 4.367 4.350 -0.002 0.000 0.195 65 E C 0.843 177.308 176.600 -0.226 0.000 1.047 65 E CA 0.329 56.686 56.400 -0.071 0.000 0.867 65 E CB 0.400 30.139 29.700 0.065 0.000 0.858 65 E HN 0.525 nan 8.360 nan 0.000 0.513 66 G N 0.713 109.429 108.800 -0.140 0.000 2.179 66 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.220 66 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.220 66 G C 0.042 174.808 174.900 -0.223 0.000 0.990 66 G CA -0.382 44.609 45.100 -0.182 0.000 0.646 66 G HN 0.137 nan 8.290 nan 0.000 0.517 67 F N -0.152 119.808 119.950 0.018 0.000 2.545 67 F HA 0.460 4.986 4.527 -0.002 0.000 0.348 67 F C 1.671 177.494 175.800 0.039 0.000 1.163 67 F CA 0.477 58.489 58.000 0.021 0.000 1.331 67 F CB 0.719 39.726 39.000 0.012 0.000 1.138 67 F HN 0.024 nan 8.300 nan 0.000 0.602 68 L N 0.951 122.304 121.223 0.217 0.000 2.556 68 L HA 0.547 4.886 4.340 -0.002 0.000 0.226 68 L C 0.261 177.205 176.870 0.123 0.000 1.089 68 L CA 0.421 55.340 54.840 0.130 0.000 0.864 68 L CB 0.100 42.209 42.059 0.083 0.000 1.067 68 L HN 0.684 nan 8.230 nan 0.000 0.477 69 A N -0.053 122.852 122.820 0.142 0.000 2.608 69 A HA 0.627 4.946 4.320 -0.002 0.000 0.292 69 A C -1.489 176.128 177.584 0.056 0.000 1.066 69 A CA -0.533 51.560 52.037 0.094 0.000 0.676 69 A CB 1.037 20.084 19.000 0.078 0.000 1.277 69 A HN 0.070 nan 8.150 nan 0.000 0.413 70 I N 1.008 121.594 120.570 0.026 0.000 2.433 70 I HA 0.493 4.661 4.170 -0.002 0.000 0.292 70 I C -0.740 175.366 176.117 -0.019 0.000 1.001 70 I CA -1.030 60.253 61.300 -0.028 0.000 1.119 70 I CB 1.977 39.961 38.000 -0.027 0.000 1.289 70 I HN 0.311 nan 8.210 nan 0.000 0.438 71 V N 6.940 126.831 119.914 -0.039 0.000 2.398 71 V HA 0.429 4.548 4.120 -0.002 0.000 0.286 71 V C -0.485 175.556 176.094 -0.089 0.000 1.026 71 V CA -0.582 61.688 62.300 -0.049 0.000 0.868 71 V CB 1.730 33.549 31.823 -0.006 0.000 0.982 71 V HN 0.427 nan 8.190 nan 0.000 0.443 72 L N 5.231 126.378 121.223 -0.127 0.000 2.404 72 L HA 0.626 4.965 4.340 -0.002 0.000 0.272 72 L C -0.619 176.123 176.870 -0.213 0.000 0.980 72 L CA -0.101 54.661 54.840 -0.129 0.000 0.836 72 L CB 1.798 43.802 42.059 -0.092 0.000 1.238 72 L HN 0.603 nan 8.230 nan 0.000 0.408 73 N N 6.195 124.783 118.700 -0.185 0.000 2.621 73 N HA 0.486 5.225 4.740 -0.002 0.000 0.237 73 N C -2.312 173.134 175.510 -0.107 0.000 0.997 73 N CA -2.221 50.688 53.050 -0.234 0.000 0.918 73 N CB 1.804 40.230 38.487 -0.101 0.000 1.122 73 N HN 0.348 nan 8.380 nan 0.000 0.510 74 P HA 0.145 nan 4.420 nan 0.000 0.242 74 P C 0.693 177.978 177.300 -0.024 0.000 1.197 74 P CA 0.447 63.509 63.100 -0.064 0.000 0.765 74 P CB -0.033 31.606 31.700 -0.102 0.000 0.936 75 G N 0.542 109.364 108.800 0.037 0.000 2.552 75 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.265 75 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.265 75 G C 1.124 176.076 174.900 0.086 0.000 1.234 75 G CA 0.034 45.190 45.100 0.093 0.000 0.944 75 G HN 0.289 nan 8.290 nan 0.000 0.568 76 A N -0.657 122.252 122.820 0.149 0.000 2.119 76 A HA 0.353 4.672 4.320 -0.002 0.000 0.217 76 A C 2.553 180.227 177.584 0.149 0.000 1.153 76 A CA 1.897 54.096 52.037 0.270 0.000 0.692 76 A CB -0.364 18.875 19.000 0.398 0.000 0.799 76 A HN 1.009 nan 8.150 nan 0.000 0.458 77 L N -0.161 121.018 121.223 -0.072 0.000 2.261 77 L HA -0.164 4.175 4.340 -0.002 0.000 0.216 77 L C 2.844 179.460 176.870 -0.423 0.000 1.114 77 L CA 1.548 56.124 54.840 -0.440 0.000 0.777 77 L CB -0.902 40.920 42.059 -0.396 0.000 0.910 77 L HN 0.611 nan 8.230 nan 0.000 0.440 78 T N -2.377 111.961 114.554 -0.359 0.000 2.897 78 T HA -0.231 4.118 4.350 -0.002 0.000 0.271 78 T C 1.663 176.086 174.700 -0.463 0.000 1.084 78 T CA 1.287 63.139 62.100 -0.413 0.000 1.123 78 T CB -0.369 68.322 68.868 -0.294 0.000 0.865 78 T HN 0.442 nan 8.240 nan 0.000 0.496 79 H N -0.479 118.630 119.070 0.066 0.000 2.548 79 H HA 0.187 4.741 4.556 -0.002 0.000 0.265 79 H C 1.159 176.589 175.328 0.170 0.000 0.969 79 H CA 1.172 57.325 56.048 0.176 0.000 1.155 79 H CB -0.058 29.962 29.762 0.429 0.000 1.394 79 H HN 0.888 nan 8.280 nan 0.000 0.570 80 Y N -3.189 117.044 120.300 -0.112 0.000 2.673 80 Y HA 0.341 4.890 4.550 -0.002 0.000 0.289 80 Y C 0.508 176.255 175.900 -0.257 0.000 0.975 80 Y CA -0.325 57.678 58.100 -0.162 0.000 1.163 80 Y CB 0.154 38.613 38.460 -0.002 0.000 1.425 80 Y HN -0.101 nan 8.280 nan 0.000 0.588 81 S N 1.718 117.069 115.700 -0.582 0.000 3.530 81 S HA 0.202 4.671 4.470 -0.002 0.000 0.279 81 S C 0.311 174.756 174.600 -0.258 0.000 1.280 81 S CA -0.418 57.542 58.200 -0.400 0.000 0.946 81 S CB -0.795 62.162 63.200 -0.406 0.000 1.501 81 S HN 0.474 nan 8.310 nan 0.000 0.498 82 Y N 2.298 122.568 120.300 -0.050 0.000 2.403 82 Y HA -0.155 4.394 4.550 -0.001 0.000 0.291 82 Y C 2.425 178.307 175.900 -0.031 0.000 1.143 82 Y CA 0.895 58.979 58.100 -0.028 0.000 1.257 82 Y CB -0.169 38.295 38.460 0.005 0.000 0.984 82 Y HN 0.779 nan 8.280 nan 0.000 0.550 83 A N -0.028 122.842 122.820 0.084 0.000 1.930 83 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 83 A C 2.215 179.799 177.584 -0.001 0.000 1.175 83 A CA 1.195 53.253 52.037 0.034 0.000 0.627 83 A CB -0.803 18.204 19.000 0.013 0.000 0.815 83 A HN 0.521 nan 8.150 nan 0.000 0.443 84 L N -0.654 120.542 121.223 -0.046 0.000 2.056 84 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 84 L C 2.529 179.382 176.870 -0.028 0.000 1.078 84 L CA 1.211 56.018 54.840 -0.056 0.000 0.749 84 L CB -0.281 41.712 42.059 -0.109 0.000 0.901 84 L HN 0.520 nan 8.230 nan 0.000 0.433 85 L N -0.146 121.064 121.223 -0.023 0.000 1.971 85 L HA -0.344 3.995 4.340 -0.002 0.000 0.215 85 L C 2.155 179.046 176.870 0.034 0.000 1.072 85 L CA 2.215 57.064 54.840 0.014 0.000 0.758 85 L CB -0.536 41.564 42.059 0.069 0.000 0.889 85 L HN 0.338 nan 8.230 nan 0.000 0.433 86 D N -0.109 120.322 120.400 0.050 0.000 2.158 86 D HA -0.182 4.457 4.640 -0.002 0.000 0.197 86 D C 2.132 178.451 176.300 0.032 0.000 0.995 86 D CA 1.471 55.496 54.000 0.042 0.000 0.846 86 D CB -0.040 40.787 40.800 0.046 0.000 0.941 86 D HN 0.518 nan 8.370 nan 0.000 0.456 87 A N 0.756 123.591 122.820 0.024 0.000 1.877 87 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 87 A C 2.316 179.921 177.584 0.035 0.000 1.186 87 A CA 1.417 53.470 52.037 0.027 0.000 0.620 87 A CB -0.803 18.205 19.000 0.015 0.000 0.822 87 A HN 0.382 nan 8.150 nan 0.000 0.443 88 I N -1.307 119.277 120.570 0.024 0.000 2.163 88 I HA -0.251 3.918 4.170 -0.002 0.000 0.243 88 I C 2.192 178.328 176.117 0.032 0.000 1.085 88 I CA 1.720 63.036 61.300 0.027 0.000 1.347 88 I CB -0.239 37.769 38.000 0.013 0.000 1.044 88 I HN 0.152 nan 8.210 nan 0.000 0.408 89 R N 1.170 121.688 120.500 0.029 0.000 2.193 89 R HA -0.022 4.316 4.340 -0.002 0.000 0.229 89 R C 2.067 178.383 176.300 0.027 0.000 1.110 89 R CA 1.200 57.316 56.100 0.027 0.000 0.988 89 R CB -0.537 29.779 30.300 0.027 0.000 0.871 89 R HN 0.595 nan 8.270 nan 0.000 0.458 90 A N 1.132 123.973 122.820 0.035 0.000 2.251 90 A HA -0.038 4.281 4.320 -0.002 0.000 0.209 90 A C 0.508 178.121 177.584 0.048 0.000 1.187 90 A CA 0.118 52.178 52.037 0.039 0.000 0.823 90 A CB 0.098 19.126 19.000 0.046 0.000 0.846 90 A HN 0.304 nan 8.150 nan 0.000 0.486 91 Q N -1.867 117.965 119.800 0.054 0.000 2.484 91 Q HA 0.596 4.935 4.340 -0.002 0.000 0.285 91 Q C -2.570 173.436 176.000 0.010 0.000 1.097 91 Q CA -1.698 54.147 55.803 0.069 0.000 0.802 91 Q CB 0.987 29.839 28.738 0.189 0.000 1.444 91 Q HN -0.003 nan 8.270 nan 0.000 0.429 92 P HA 0.064 nan 4.420 nan 0.000 0.230 92 P C -0.191 177.112 177.300 0.005 0.000 1.168 92 P CA 0.421 63.485 63.100 -0.061 0.000 0.793 92 P CB 0.444 32.053 31.700 -0.152 0.000 0.851 93 L N 2.737 123.991 121.223 0.051 0.000 2.456 93 L HA 0.201 4.539 4.340 -0.002 0.000 0.272 93 L C -1.805 175.101 176.870 0.060 0.000 1.189 93 L CA -2.029 52.853 54.840 0.071 0.000 0.846 93 L CB -0.735 41.391 42.059 0.112 0.000 1.111 93 L HN -0.084 nan 8.230 nan 0.000 0.475 94 P HA 0.012 nan 4.420 nan 0.000 0.264 94 P C -0.725 176.614 177.300 0.065 0.000 1.183 94 P CA 0.037 63.180 63.100 0.071 0.000 0.763 94 P CB 0.808 32.567 31.700 0.098 0.000 0.807 95 V N 4.449 124.391 119.914 0.048 0.000 2.448 95 V HA 0.214 4.333 4.120 -0.002 0.000 0.295 95 V C 0.316 176.418 176.094 0.012 0.000 1.025 95 V CA -0.756 61.559 62.300 0.025 0.000 0.859 95 V CB 2.161 33.989 31.823 0.008 0.000 0.988 95 V HN 0.250 nan 8.190 nan 0.000 0.431 96 V N 4.039 123.955 119.914 0.003 0.000 2.370 96 V HA 0.368 4.486 4.120 -0.002 0.000 0.279 96 V C 0.190 176.236 176.094 -0.081 0.000 1.029 96 V CA -0.561 61.721 62.300 -0.030 0.000 0.870 96 V CB 1.526 33.347 31.823 -0.004 0.000 0.984 96 V HN 0.957 nan 8.190 nan 0.000 0.451 97 E N 3.802 123.951 120.200 -0.085 0.000 2.229 97 E HA 0.525 4.874 4.350 -0.002 0.000 0.283 97 E C -1.335 175.155 176.600 -0.183 0.000 1.030 97 E CA -0.277 56.047 56.400 -0.128 0.000 0.836 97 E CB 1.541 31.213 29.700 -0.046 0.000 1.068 97 E HN 0.498 nan 8.360 nan 0.000 0.401 98 V N 5.737 125.426 119.914 -0.375 0.000 2.604 98 V HA 0.374 4.493 4.120 -0.002 0.000 0.305 98 V C -0.747 174.936 176.094 -0.684 0.000 1.043 98 V CA -0.689 61.354 62.300 -0.428 0.000 0.888 98 V CB 1.921 33.379 31.823 -0.609 0.000 0.995 98 V HN 0.731 nan 8.190 nan 0.000 0.429 99 H N 4.701 123.740 119.070 -0.051 0.000 2.806 99 H HA 0.414 4.969 4.556 -0.002 0.000 0.367 99 H C 0.358 175.749 175.328 0.106 0.000 1.136 99 H CA -0.589 55.480 56.048 0.037 0.000 1.178 99 H CB 2.471 32.248 29.762 0.024 0.000 1.718 99 H HN 0.426 nan 8.280 nan 0.000 0.540 100 L N 0.942 122.352 121.223 0.310 0.000 2.093 100 L HA -0.082 4.256 4.340 -0.002 0.000 0.208 100 L C 1.328 178.286 176.870 0.147 0.000 1.085 100 L CA 1.355 56.373 54.840 0.297 0.000 0.755 100 L CB -0.186 42.113 42.059 0.400 0.000 0.904 100 L HN 0.582 nan 8.230 nan 0.000 0.435 101 T N -3.392 111.218 114.554 0.093 0.000 2.945 101 T HA 0.239 4.588 4.350 -0.002 0.000 0.286 101 T C 0.016 174.662 174.700 -0.090 0.000 1.025 101 T CA -0.884 61.177 62.100 -0.065 0.000 1.039 101 T CB 1.526 70.281 68.868 -0.189 0.000 1.068 101 T HN -0.075 nan 8.240 nan 0.000 0.497 102 N N 1.474 120.084 118.700 -0.150 0.000 2.416 102 N HA 0.071 4.810 4.740 -0.002 0.000 0.265 102 N C 0.959 176.356 175.510 -0.188 0.000 1.195 102 N CA -0.394 52.566 53.050 -0.151 0.000 0.943 102 N CB -0.221 38.183 38.487 -0.139 0.000 1.115 102 N HN 0.671 nan 8.380 nan 0.000 0.481 103 L N 3.074 124.124 121.223 -0.288 0.000 2.275 103 L HA -0.129 4.210 4.340 -0.002 0.000 0.215 103 L C 0.985 177.579 176.870 -0.459 0.000 1.119 103 L CA 0.946 55.536 54.840 -0.417 0.000 0.790 103 L CB -0.306 41.425 42.059 -0.547 0.000 0.919 103 L HN 0.647 nan 8.230 nan 0.000 0.443 104 H N -1.033 117.957 119.070 -0.133 0.000 2.551 104 H HA 0.187 4.742 4.556 -0.002 0.000 0.266 104 H C 1.706 176.965 175.328 -0.115 0.000 0.964 104 H CA 0.583 56.563 56.048 -0.114 0.000 1.180 104 H CB 0.253 29.964 29.762 -0.085 0.000 1.408 104 H HN 0.261 nan 8.280 nan 0.000 0.563 105 A N 0.479 123.269 122.820 -0.050 0.000 2.507 105 A HA 0.292 4.611 4.320 -0.002 0.000 0.270 105 A C 0.866 178.380 177.584 -0.116 0.000 1.318 105 A CA -0.243 51.753 52.037 -0.068 0.000 0.924 105 A CB 0.078 19.038 19.000 -0.067 0.000 1.061 105 A HN 0.188 nan 8.150 nan 0.000 0.516 106 R N -0.425 119.975 120.500 -0.167 0.000 3.307 106 R HA 0.477 4.816 4.340 -0.002 0.000 0.227 106 R C -0.752 175.403 176.300 -0.241 0.000 1.645 106 R CA -0.977 55.001 56.100 -0.203 0.000 1.015 106 R CB 0.151 30.306 30.300 -0.243 0.000 1.832 106 R HN 0.254 nan 8.270 nan 0.000 0.533 107 E N 1.419 121.424 120.200 -0.324 0.000 2.422 107 E HA -0.080 4.269 4.350 -0.002 0.000 0.260 107 E C 0.548 176.906 176.600 -0.404 0.000 1.108 107 E CA 0.169 56.373 56.400 -0.326 0.000 0.943 107 E CB 0.461 29.960 29.700 -0.334 0.000 0.961 107 E HN 0.512 nan 8.360 nan 0.000 0.443 108 E N 0.995 121.064 120.200 -0.217 0.000 2.114 108 E HA -0.273 4.076 4.350 -0.002 0.000 0.199 108 E C 1.538 178.031 176.600 -0.179 0.000 1.008 108 E CA 1.655 57.968 56.400 -0.144 0.000 0.810 108 E CB -0.154 29.518 29.700 -0.047 0.000 0.739 108 E HN 0.674 nan 8.360 nan 0.000 0.456 109 F N -0.148 119.702 119.950 -0.166 0.000 2.325 109 F HA 0.088 4.614 4.527 -0.002 0.000 0.299 109 F C 1.884 177.453 175.800 -0.384 0.000 1.090 109 F CA 0.487 58.361 58.000 -0.210 0.000 1.392 109 F CB -0.361 38.534 39.000 -0.174 0.000 1.053 109 F HN -0.177 nan 8.300 nan 0.000 0.521 110 R N 0.891 120.691 120.500 -1.167 0.000 2.237 110 R HA 0.009 4.348 4.340 -0.002 0.000 0.219 110 R C 1.934 177.946 176.300 -0.481 0.000 1.080 110 R CA 0.884 56.321 56.100 -1.105 0.000 0.995 110 R CB -0.375 29.411 30.300 -0.856 0.000 0.875 110 R HN 0.431 nan 8.270 nan 0.000 0.462 111 R N 0.346 120.656 120.500 -0.316 0.000 2.236 111 R HA -0.026 4.313 4.340 -0.002 0.000 0.208 111 R C 0.798 177.130 176.300 0.053 0.000 1.036 111 R CA 0.453 56.448 56.100 -0.174 0.000 1.001 111 R CB -0.149 30.129 30.300 -0.036 0.000 0.896 111 R HN 0.274 nan 8.270 nan 0.000 0.464 112 H N 0.232 119.310 119.070 0.012 0.000 2.519 112 H HA 0.283 4.838 4.556 -0.002 0.000 0.316 112 H C -1.362 174.070 175.328 0.174 0.000 1.065 112 H CA -0.410 55.696 56.048 0.096 0.000 1.264 112 H CB 1.558 31.377 29.762 0.095 0.000 1.413 112 H HN -0.191 nan 8.280 nan 0.000 0.465 113 S N 4.147 119.843 115.700 -0.006 0.000 2.433 113 S HA 0.232 4.701 4.470 -0.002 0.000 0.310 113 S C 1.235 175.704 174.600 -0.218 0.000 1.097 113 S CA -0.331 57.802 58.200 -0.111 0.000 1.103 113 S CB 0.378 63.549 63.200 -0.048 0.000 0.992 113 S HN 0.626 nan 8.310 nan 0.000 0.469 114 V N 3.476 123.190 119.914 -0.333 0.000 3.406 114 V HA 0.097 4.216 4.120 -0.002 0.000 0.263 114 V C 1.671 177.665 176.094 -0.166 0.000 1.172 114 V CA 1.491 63.600 62.300 -0.318 0.000 1.140 114 V CB -1.090 30.325 31.823 -0.681 0.000 0.784 114 V HN 0.916 nan 8.190 nan 0.000 0.467 115 T N -1.743 112.724 114.554 -0.144 0.000 3.009 115 T HA 0.237 4.586 4.350 -0.002 0.000 0.258 115 T C 2.098 176.778 174.700 -0.034 0.000 1.063 115 T CA 1.077 63.129 62.100 -0.079 0.000 1.139 115 T CB -0.320 68.497 68.868 -0.086 0.000 0.890 115 T HN 0.715 nan 8.240 nan 0.000 0.471 116 A N 3.148 125.954 122.820 -0.024 0.000 1.917 116 A HA 0.004 4.323 4.320 -0.002 0.000 0.219 116 A C 0.385 177.972 177.584 0.006 0.000 1.182 116 A CA 1.478 53.518 52.037 0.004 0.000 0.633 116 A CB -1.769 17.244 19.000 0.022 0.000 0.819 116 A HN 0.458 nan 8.150 nan 0.000 0.448 117 P HA -0.118 nan 4.420 nan 0.000 0.217 117 P C 1.320 178.630 177.300 0.016 0.000 1.148 117 P CA 1.834 64.945 63.100 0.019 0.000 0.828 117 P CB -0.045 31.674 31.700 0.031 0.000 0.783 118 A N -2.419 120.410 122.820 0.014 0.000 2.251 118 A HA 0.084 4.403 4.320 -0.002 0.000 0.209 118 A C 0.856 178.446 177.584 0.010 0.000 1.187 118 A CA 0.126 52.172 52.037 0.014 0.000 0.823 118 A CB -0.827 18.183 19.000 0.017 0.000 0.846 118 A HN 0.180 nan 8.150 nan 0.000 0.486 119 C N -0.784 118.518 119.300 0.003 0.000 2.364 119 C HA 0.414 4.873 4.460 -0.002 0.000 0.356 119 C C 1.921 176.907 174.990 -0.007 0.000 1.201 119 C CA -0.830 58.186 59.018 -0.003 0.000 2.227 119 C CB 0.926 28.658 27.740 -0.013 0.000 2.387 119 C HN 0.560 nan 8.230 nan 0.000 0.546 120 R N 0.834 121.330 120.500 -0.006 0.000 2.083 120 R HA 0.069 4.408 4.340 -0.002 0.000 0.237 120 R C 0.887 177.135 176.300 -0.087 0.000 1.137 120 R CA 1.389 57.476 56.100 -0.022 0.000 0.951 120 R CB -0.628 29.677 30.300 0.008 0.000 0.851 120 R HN 1.014 nan 8.270 nan 0.000 0.434 121 G N -1.412 107.326 108.800 -0.104 0.000 2.550 121 G HA2 0.459 4.418 3.960 -0.002 0.000 0.293 121 G HA3 0.459 4.418 3.960 -0.002 0.000 0.293 121 G C -1.669 173.188 174.900 -0.072 0.000 1.402 121 G CA -0.603 44.428 45.100 -0.114 0.000 0.784 121 G HN 0.123 nan 8.290 nan 0.000 0.482 122 I N 0.347 120.894 120.570 -0.038 0.000 2.533 122 I HA 0.708 4.877 4.170 -0.002 0.000 0.290 122 I C -1.030 175.115 176.117 0.046 0.000 1.056 122 I CA -1.243 60.067 61.300 0.017 0.000 1.057 122 I CB 1.880 39.923 38.000 0.072 0.000 1.240 122 I HN 0.563 nan 8.210 nan 0.000 0.423 123 V N 6.859 126.808 119.914 0.059 0.000 2.487 123 V HA 0.877 4.996 4.120 -0.002 0.000 0.298 123 V C -0.789 175.433 176.094 0.213 0.000 1.028 123 V CA 0.290 62.684 62.300 0.157 0.000 0.860 123 V CB 1.605 33.502 31.823 0.122 0.000 0.991 123 V HN 0.865 nan 8.190 nan 0.000 0.427 124 S N 3.831 119.674 115.700 0.238 0.000 2.541 124 S HA 0.859 5.328 4.470 -0.002 0.000 0.271 124 S C 0.395 174.850 174.600 -0.242 0.000 1.133 124 S CA 0.211 58.474 58.200 0.106 0.000 0.876 124 S CB 1.487 64.779 63.200 0.153 0.000 1.105 124 S HN 2.616 nan 8.310 nan 0.000 0.470 125 G N 0.842 109.502 108.800 -0.232 0.000 2.179 125 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.220 125 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.220 125 G C 0.050 174.661 174.900 -0.481 0.000 0.990 125 G CA 0.104 44.955 45.100 -0.415 0.000 0.646 125 G HN 0.866 nan 8.290 nan 0.000 0.517 126 F N 2.000 121.993 119.950 0.071 0.000 2.645 126 F HA 0.465 4.990 4.527 -0.002 0.000 0.300 126 F C 1.958 177.823 175.800 0.110 0.000 1.115 126 F CA 0.598 58.639 58.000 0.068 0.000 1.355 126 F CB 0.264 39.291 39.000 0.044 0.000 1.026 126 F HN 0.658 nan 8.300 nan 0.000 0.536 127 G N 1.753 110.687 108.800 0.223 0.000 2.582 127 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.288 127 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.288 127 G C -1.600 173.507 174.900 0.346 0.000 1.247 127 G CA -0.055 45.195 45.100 0.249 0.000 0.972 127 G HN 0.213 nan 8.290 nan 0.000 0.557 128 P HA 0.016 nan 4.420 nan 0.000 0.219 128 P C 2.111 179.723 177.300 0.520 0.000 1.146 128 P CA 1.283 64.633 63.100 0.417 0.000 0.808 128 P CB -0.103 31.794 31.700 0.328 0.000 0.779 129 L N -1.400 120.034 121.223 0.350 0.000 2.456 129 L HA -0.109 4.230 4.340 -0.002 0.000 0.224 129 L C 2.198 179.118 176.870 0.083 0.000 1.148 129 L CA 0.905 55.800 54.840 0.092 0.000 0.825 129 L CB -0.809 41.280 42.059 0.050 0.000 0.937 129 L HN -0.004 nan 8.230 nan 0.000 0.450 130 S N -0.946 114.934 115.700 0.299 0.000 2.383 130 S HA -0.192 4.277 4.470 -0.002 0.000 0.229 130 S C 1.797 176.453 174.600 0.093 0.000 1.030 130 S CA 1.295 59.634 58.200 0.231 0.000 1.002 130 S CB -0.275 63.077 63.200 0.254 0.000 0.829 130 S HN 0.382 nan 8.310 nan 0.000 0.467 131 Y N 1.659 122.039 120.300 0.134 0.000 2.200 131 Y HA -0.020 4.530 4.550 0.000 0.000 0.290 131 Y C 2.419 178.360 175.900 0.068 0.000 1.137 131 Y CA 0.933 59.133 58.100 0.167 0.000 1.163 131 Y CB -0.368 38.291 38.460 0.333 0.000 0.988 131 Y HN 0.105 nan 8.280 nan 0.000 0.518 132 K N 0.616 121.006 120.400 -0.017 0.000 2.044 132 K HA -0.198 4.121 4.320 -0.002 0.000 0.210 132 K C 1.856 178.300 176.600 -0.260 0.000 1.049 132 K CA 1.612 57.618 56.287 -0.468 0.000 0.927 132 K CB -0.460 31.186 32.500 -1.425 0.000 0.713 132 K HN 0.332 nan 8.250 nan 0.000 0.443 133 L N 0.153 121.245 121.223 -0.217 0.000 2.093 133 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 133 L C 2.673 179.511 176.870 -0.054 0.000 1.085 133 L CA 1.122 55.860 54.840 -0.170 0.000 0.755 133 L CB -0.716 41.205 42.059 -0.229 0.000 0.904 133 L HN 0.251 nan 8.230 nan 0.000 0.435 134 A N 0.592 123.400 122.820 -0.021 0.000 1.908 134 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 134 A C 2.274 179.915 177.584 0.096 0.000 1.181 134 A CA 1.526 53.588 52.037 0.041 0.000 0.627 134 A CB -0.662 18.339 19.000 0.001 0.000 0.818 134 A HN 0.367 nan 8.150 nan 0.000 0.445 135 L N -0.880 120.388 121.223 0.074 0.000 2.072 135 L HA -0.111 4.228 4.340 -0.002 0.000 0.205 135 L C 2.565 179.460 176.870 0.041 0.000 1.079 135 L CA 1.150 56.040 54.840 0.083 0.000 0.752 135 L CB -0.599 41.539 42.059 0.132 0.000 0.906 135 L HN 0.348 nan 8.230 nan 0.000 0.436 136 V N -0.645 119.269 119.914 0.000 0.000 2.332 136 V HA -0.356 3.763 4.120 -0.002 0.000 0.248 136 V C 2.365 178.476 176.094 0.028 0.000 1.055 136 V CA 1.931 64.224 62.300 -0.012 0.000 1.038 136 V CB -0.433 31.355 31.823 -0.059 0.000 0.651 136 V HN 0.531 nan 8.190 nan 0.000 0.450 137 Y N -0.093 120.181 120.300 -0.043 0.000 2.224 137 Y HA -0.126 4.423 4.550 -0.002 0.000 0.289 137 Y C 2.076 177.969 175.900 -0.011 0.000 1.146 137 Y CA 1.898 59.980 58.100 -0.030 0.000 1.182 137 Y CB -0.187 38.255 38.460 -0.031 0.000 0.983 137 Y HN 0.269 nan 8.280 nan 0.000 0.524 138 L N 0.129 121.279 121.223 -0.122 0.000 2.109 138 L HA -0.029 4.309 4.340 -0.002 0.000 0.207 138 L C 2.696 179.475 176.870 -0.152 0.000 1.086 138 L CA 1.719 56.454 54.840 -0.174 0.000 0.760 138 L CB -1.944 40.116 42.059 0.002 0.000 0.910 138 L HN 0.360 nan 8.230 nan 0.000 0.437 139 A N -0.900 121.872 122.820 -0.081 0.000 1.902 139 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 139 A C 2.312 179.839 177.584 -0.094 0.000 1.181 139 A CA 1.710 53.712 52.037 -0.058 0.000 0.623 139 A CB -0.501 18.486 19.000 -0.021 0.000 0.818 139 A HN 0.456 nan 8.150 nan 0.000 0.443 140 E N -0.479 119.642 120.200 -0.132 0.000 2.274 140 E HA -0.042 4.307 4.350 -0.002 0.000 0.194 140 E C 0.058 176.548 176.600 -0.183 0.000 0.996 140 E CA 0.908 57.229 56.400 -0.131 0.000 0.840 140 E CB 0.037 29.679 29.700 -0.097 0.000 0.772 140 E HN 0.697 nan 8.360 nan 0.000 0.491 141 T N -0.831 113.541 114.554 -0.302 0.000 2.927 141 T HA 0.696 5.045 4.350 -0.002 0.000 0.281 141 T C 0.134 174.737 174.700 -0.163 0.000 0.998 141 T CA -0.182 61.747 62.100 -0.285 0.000 1.019 141 T CB 1.645 70.219 68.868 -0.490 0.000 1.061 141 T HN 0.106 nan 8.240 nan 0.000 0.518 142 L N 0.000 121.160 121.223 -0.105 0.000 2.949 142 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 142 L CA 0.000 nan 54.840 nan 0.000 0.813 142 L CB 0.000 nan 42.059 nan 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502