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_D 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 0.000 176.468 176.300 0.280 0.000 1.140 1 M CA 0.000 55.362 55.300 0.104 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 V N 5.584 125.667 119.914 0.282 0.000 2.513 2 V HA 0.728 4.848 4.120 -0.000 0.000 0.299 2 V C -1.686 174.484 176.094 0.128 0.000 1.035 2 V CA -0.549 61.894 62.300 0.239 0.000 0.889 2 V CB 1.886 33.790 31.823 0.134 0.000 0.988 2 V HN 0.876 nan 8.190 nan 0.000 0.440 3 L N 7.110 128.240 121.223 -0.155 0.000 2.272 3 L HA 0.581 4.921 4.340 -0.000 0.000 0.289 3 L C -0.733 175.978 176.870 -0.265 0.000 1.032 3 L CA -0.553 53.988 54.840 -0.498 0.000 0.810 3 L CB 1.406 42.896 42.059 -0.949 0.000 1.205 3 L HN 0.676 nan 8.230 nan 0.000 0.422 4 I N 6.133 126.565 120.570 -0.230 0.000 2.355 4 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 4 I C -0.576 175.317 176.117 -0.374 0.000 0.999 4 I CA -0.378 60.806 61.300 -0.193 0.000 1.163 4 I CB 1.508 39.482 38.000 -0.043 0.000 1.316 4 I HN 0.408 nan 8.210 nan 0.000 0.454 5 L N 6.631 127.686 121.223 -0.279 0.000 2.346 5 L HA 0.512 4.852 4.340 -0.000 0.000 0.276 5 L C -0.759 176.017 176.870 -0.157 0.000 1.006 5 L CA -0.562 54.140 54.840 -0.230 0.000 0.817 5 L CB 1.823 43.826 42.059 -0.093 0.000 1.272 5 L HN 0.564 nan 8.230 nan 0.000 0.421 6 N N 0.830 119.461 118.700 -0.116 0.000 2.258 6 N HA 0.597 5.337 4.740 -0.000 0.000 0.299 6 N C -0.136 175.397 175.510 0.038 0.000 1.047 6 N CA -0.460 52.558 53.050 -0.053 0.000 0.814 6 N CB 2.239 40.664 38.487 -0.103 0.000 1.413 6 N HN 0.685 nan 8.380 nan 0.000 0.478 7 G N 0.914 109.732 108.800 0.029 0.000 2.531 7 G HA2 0.436 4.396 3.960 -0.000 0.000 0.281 7 G HA3 0.436 4.396 3.960 -0.000 0.000 0.281 7 G C -2.549 172.372 174.900 0.036 0.000 1.382 7 G CA -1.313 43.805 45.100 0.030 0.000 1.045 7 G HN 0.271 nan 8.290 nan 0.000 0.533 8 P HA 0.051 nan 4.420 nan 0.000 0.265 8 P C 0.065 177.377 177.300 0.019 0.000 1.187 8 P CA 0.281 63.389 63.100 0.014 0.000 0.766 8 P CB 0.417 32.120 31.700 0.004 0.000 0.820 9 N N -0.113 118.591 118.700 0.006 0.000 2.961 9 N HA -0.188 4.552 4.740 -0.000 0.000 0.223 9 N C 0.904 176.387 175.510 -0.045 0.000 0.866 9 N CA 1.015 54.055 53.050 -0.016 0.000 1.030 9 N CB -1.729 36.749 38.487 -0.014 0.000 1.037 9 N HN 0.345 nan 8.380 nan 0.000 0.608 10 L N 1.866 123.080 121.223 -0.016 0.000 2.275 10 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 10 L C 2.095 178.974 176.870 0.014 0.000 1.119 10 L CA 1.346 56.178 54.840 -0.014 0.000 0.790 10 L CB -0.427 41.659 42.059 0.046 0.000 0.919 10 L HN 0.338 nan 8.230 nan 0.000 0.443 11 N N 0.828 119.548 118.700 0.033 0.000 2.364 11 N HA -0.188 4.552 4.740 -0.000 0.000 0.183 11 N C 1.420 176.938 175.510 0.013 0.000 1.022 11 N CA 1.212 54.288 53.050 0.044 0.000 0.883 11 N CB -0.395 38.125 38.487 0.055 0.000 0.965 11 N HN 0.408 nan 8.380 nan 0.000 0.438 12 L N 0.175 121.389 121.223 -0.014 0.000 2.611 12 L HA 0.207 4.546 4.340 -0.000 0.000 0.229 12 L C 0.084 176.929 176.870 -0.042 0.000 1.137 12 L CA -0.550 54.276 54.840 -0.023 0.000 0.901 12 L CB -0.184 41.860 42.059 -0.024 0.000 1.098 12 L HN 0.014 nan 8.230 nan 0.000 0.456 13 L N 1.154 122.344 121.223 -0.055 0.000 2.615 13 L HA 0.054 4.393 4.340 -0.000 0.000 0.284 13 L C 1.206 178.071 176.870 -0.008 0.000 1.237 13 L CA 1.612 56.424 54.840 -0.046 0.000 0.905 13 L CB -0.097 41.947 42.059 -0.026 0.000 1.149 13 L HN 0.373 nan 8.230 nan 0.000 0.499 14 G N 3.796 112.605 108.800 0.015 0.000 3.151 14 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.197 14 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.197 14 G C 1.211 176.132 174.900 0.034 0.000 1.682 14 G CA -0.001 45.112 45.100 0.023 0.000 1.205 14 G HN 0.464 nan 8.290 nan 0.000 0.510 15 R N 1.250 121.766 120.500 0.026 0.000 2.276 15 R HA 0.114 4.454 4.340 -0.000 0.000 0.196 15 R C 1.098 177.428 176.300 0.050 0.000 0.961 15 R CA 0.497 56.617 56.100 0.033 0.000 1.024 15 R CB 0.085 30.398 30.300 0.022 0.000 0.940 15 R HN 0.563 nan 8.270 nan 0.000 0.480 16 R N 1.803 122.337 120.500 0.056 0.000 2.429 16 R HA 0.168 4.507 4.340 -0.000 0.000 0.302 16 R C -0.811 175.610 176.300 0.202 0.000 1.268 16 R CA -0.284 55.874 56.100 0.098 0.000 1.090 16 R CB 0.348 30.667 30.300 0.032 0.000 1.102 16 R HN -0.166 nan 8.270 nan 0.000 0.522 17 E N 1.444 121.732 120.200 0.146 0.000 8.976 17 E HA -0.137 4.213 4.350 -0.000 0.000 0.525 17 E C -2.342 174.313 176.600 0.091 0.000 1.411 17 E CA 0.785 57.259 56.400 0.122 0.000 2.514 17 E CB -0.647 29.144 29.700 0.153 0.000 1.008 17 E HN 0.567 nan 8.360 nan 0.000 0.264 18 P HA 0.238 nan 4.420 nan 0.000 0.214 18 P C 0.644 177.967 177.300 0.038 0.000 1.077 18 P CA 0.371 63.502 63.100 0.052 0.000 0.996 18 P CB 0.320 32.041 31.700 0.035 0.000 0.877 19 E N -0.060 120.148 120.200 0.013 0.000 2.400 19 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 19 E C 1.871 178.437 176.600 -0.057 0.000 1.012 19 E CA 0.251 56.644 56.400 -0.012 0.000 0.875 19 E CB 0.152 29.844 29.700 -0.014 0.000 0.859 19 E HN -0.059 nan 8.360 nan 0.000 0.498 20 V N 0.016 119.879 119.914 -0.085 0.000 2.231 20 V HA -0.219 3.901 4.120 -0.000 0.000 0.240 20 V C 1.815 177.707 176.094 -0.338 0.000 1.039 20 V CA 1.679 63.831 62.300 -0.247 0.000 0.998 20 V CB -0.652 30.983 31.823 -0.313 0.000 0.639 20 V HN 0.221 nan 8.190 nan 0.000 0.451 21 Y N 0.167 120.488 120.300 0.034 0.000 2.509 21 Y HA 0.491 5.041 4.550 -0.000 0.000 0.270 21 Y C 1.522 177.452 175.900 0.050 0.000 1.103 21 Y CA 0.585 58.714 58.100 0.049 0.000 1.278 21 Y CB 0.076 38.571 38.460 0.058 0.000 1.087 21 Y HN 0.467 nan 8.280 nan 0.000 0.542 22 G N 1.259 110.155 108.800 0.161 0.000 2.741 22 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.222 22 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.222 22 G C 0.583 175.551 174.900 0.114 0.000 1.364 22 G CA -0.065 45.105 45.100 0.116 0.000 0.866 22 G HN 0.342 nan 8.290 nan 0.000 0.555 23 R N -0.781 119.767 120.500 0.081 0.000 2.335 23 R HA 0.194 4.534 4.340 -0.000 0.000 0.210 23 R C 1.397 177.720 176.300 0.039 0.000 0.892 23 R CA 0.960 57.093 56.100 0.055 0.000 1.048 23 R CB -0.338 29.986 30.300 0.041 0.000 1.067 23 R HN 1.158 nan 8.270 nan 0.000 0.524 24 T N 1.785 116.365 114.554 0.044 0.000 2.919 24 T HA 0.139 4.489 4.350 -0.000 0.000 0.302 24 T C 0.491 175.193 174.700 0.003 0.000 1.031 24 T CA -0.179 61.929 62.100 0.014 0.000 1.127 24 T CB 1.358 70.229 68.868 0.005 0.000 0.952 24 T HN 0.330 nan 8.240 nan 0.000 0.540 25 T N 2.636 117.174 114.554 -0.027 0.000 2.874 25 T HA 0.349 4.699 4.350 -0.000 0.000 0.281 25 T C 1.303 175.968 174.700 -0.060 0.000 0.994 25 T CA -0.899 61.181 62.100 -0.033 0.000 1.015 25 T CB 1.074 69.918 68.868 -0.039 0.000 1.028 25 T HN 0.534 nan 8.240 nan 0.000 0.523 26 L N 0.787 121.989 121.223 -0.036 0.000 2.012 26 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 26 L C 2.740 179.514 176.870 -0.161 0.000 1.073 26 L CA 1.908 56.734 54.840 -0.024 0.000 0.748 26 L CB -0.991 41.106 42.059 0.064 0.000 0.891 26 L HN 0.923 nan 8.230 nan 0.000 0.431 27 E N -0.406 119.710 120.200 -0.139 0.000 2.068 27 E HA -0.333 4.017 4.350 -0.000 0.000 0.207 27 E C 2.020 178.469 176.600 -0.253 0.000 1.032 27 E CA 2.306 58.591 56.400 -0.191 0.000 0.839 27 E CB -0.173 29.457 29.700 -0.116 0.000 0.758 27 E HN 0.661 nan 8.360 nan 0.000 0.457 28 E N 0.450 120.533 120.200 -0.194 0.000 2.106 28 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 28 E C 2.286 178.715 176.600 -0.286 0.000 0.984 28 E CA 0.418 56.695 56.400 -0.206 0.000 0.806 28 E CB -0.080 29.537 29.700 -0.138 0.000 0.750 28 E HN 0.250 nan 8.360 nan 0.000 0.458 29 L N 1.396 122.443 121.223 -0.294 0.000 2.042 29 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 29 L C 2.574 179.104 176.870 -0.568 0.000 1.076 29 L CA 1.866 56.494 54.840 -0.353 0.000 0.749 29 L CB -0.341 41.563 42.059 -0.259 0.000 0.893 29 L HN 0.241 nan 8.230 nan 0.000 0.432 30 E N -0.333 119.303 120.200 -0.940 0.000 2.150 30 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 30 E C 2.045 178.315 176.600 -0.551 0.000 0.985 30 E CA 1.003 56.706 56.400 -1.162 0.000 0.814 30 E CB -0.329 28.423 29.700 -1.580 0.000 0.752 30 E HN 0.458 nan 8.360 nan 0.000 0.466 31 A N 1.663 124.222 122.820 -0.435 0.000 1.865 31 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 31 A C 2.229 179.576 177.584 -0.396 0.000 1.191 31 A CA 1.334 53.175 52.037 -0.327 0.000 0.623 31 A CB -0.632 18.208 19.000 -0.266 0.000 0.826 31 A HN 0.228 nan 8.150 nan 0.000 0.444 32 L N -0.201 120.705 121.223 -0.529 0.000 2.013 32 L HA -0.224 4.115 4.340 -0.000 0.000 0.212 32 L C 2.775 179.080 176.870 -0.942 0.000 1.073 32 L CA 1.588 55.867 54.840 -0.935 0.000 0.753 32 L CB -1.534 39.837 42.059 -1.146 0.000 0.890 32 L HN 0.548 nan 8.230 nan 0.000 0.432 33 C N -0.633 118.422 119.300 -0.409 0.000 2.429 33 C HA -0.150 4.309 4.460 -0.000 0.000 0.277 33 C C 2.739 177.759 174.990 0.050 0.000 1.262 33 C CA 0.714 59.772 59.018 0.065 0.000 1.733 33 C CB -0.781 27.099 27.740 0.233 0.000 2.010 33 C HN 0.652 nan 8.230 nan 0.000 0.483 34 E N 2.007 122.162 120.200 -0.075 0.000 2.048 34 E HA -0.302 4.048 4.350 -0.000 0.000 0.202 34 E C 2.135 178.709 176.600 -0.044 0.000 1.021 34 E CA 2.311 58.678 56.400 -0.054 0.000 0.825 34 E CB -0.408 29.229 29.700 -0.105 0.000 0.756 34 E HN 0.564 nan 8.360 nan 0.000 0.454 35 A N 0.621 123.358 122.820 -0.139 0.000 1.898 35 A HA -0.128 4.191 4.320 -0.000 0.000 0.216 35 A C 1.992 179.595 177.584 0.032 0.000 1.181 35 A CA 1.195 53.167 52.037 -0.108 0.000 0.620 35 A CB -1.066 17.803 19.000 -0.218 0.000 0.819 35 A HN 0.528 nan 8.150 nan 0.000 0.442 36 W N 0.173 121.482 121.300 0.016 0.000 2.363 36 W HA -0.046 4.613 4.660 -0.000 0.000 0.296 36 W C 2.443 178.981 176.519 0.032 0.000 1.212 36 W CA 0.608 57.969 57.345 0.028 0.000 1.260 36 W CB -1.447 28.040 29.460 0.045 0.000 1.131 36 W HN 0.415 nan 8.180 nan 0.000 0.530 37 G N 0.563 109.520 108.800 0.261 0.000 2.480 37 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 37 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 37 G C 1.794 176.763 174.900 0.115 0.000 1.200 37 G CA 2.258 47.458 45.100 0.166 0.000 0.782 37 G HN 0.252 nan 8.290 nan 0.000 0.554 38 A N 1.577 124.449 122.820 0.088 0.000 1.898 38 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 38 A C 2.237 179.856 177.584 0.059 0.000 1.181 38 A CA 1.952 54.023 52.037 0.057 0.000 0.620 38 A CB -0.528 18.491 19.000 0.032 0.000 0.819 38 A HN 0.621 nan 8.150 nan 0.000 0.442 39 E N -0.694 119.553 120.200 0.079 0.000 2.209 39 E HA -0.189 4.160 4.350 -0.000 0.000 0.196 39 E C 1.390 178.026 176.600 0.061 0.000 0.993 39 E CA 1.247 57.690 56.400 0.072 0.000 0.819 39 E CB -0.288 29.471 29.700 0.098 0.000 0.745 39 E HN 0.414 nan 8.360 nan 0.000 0.477 40 L N 0.285 121.551 121.223 0.072 0.000 2.607 40 L HA 0.293 4.633 4.340 -0.000 0.000 0.228 40 L C 1.109 178.002 176.870 0.039 0.000 1.123 40 L CA 1.296 56.168 54.840 0.053 0.000 0.890 40 L CB -0.117 41.983 42.059 0.068 0.000 1.103 40 L HN 0.385 nan 8.230 nan 0.000 0.468 41 G N 0.277 109.101 108.800 0.039 0.000 2.142 41 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.225 41 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.225 41 G C -0.307 174.612 174.900 0.032 0.000 1.015 41 G CA 0.291 45.408 45.100 0.028 0.000 0.716 41 G HN 0.182 nan 8.290 nan 0.000 0.508 42 L N 1.087 122.339 121.223 0.048 0.000 2.376 42 L HA 0.740 5.080 4.340 -0.000 0.000 0.275 42 L C 0.887 177.800 176.870 0.071 0.000 0.987 42 L CA -0.424 54.452 54.840 0.060 0.000 0.828 42 L CB 1.445 43.548 42.059 0.073 0.000 1.249 42 L HN 0.353 nan 8.230 nan 0.000 0.409 43 G N 3.024 111.864 108.800 0.067 0.000 2.432 43 G HA2 0.533 4.493 3.960 -0.000 0.000 0.257 43 G HA3 0.533 4.493 3.960 -0.000 0.000 0.257 43 G C -0.654 174.319 174.900 0.123 0.000 1.238 43 G CA -0.151 44.995 45.100 0.076 0.000 0.838 43 G HN 0.667 nan 8.290 nan 0.000 0.547 44 V N 0.097 120.089 119.914 0.130 0.000 2.789 44 V HA 0.829 4.949 4.120 -0.000 0.000 0.311 44 V C -0.360 175.832 176.094 0.164 0.000 1.073 44 V CA -1.121 61.275 62.300 0.161 0.000 0.921 44 V CB 1.263 33.180 31.823 0.157 0.000 1.009 44 V HN 1.044 nan 8.190 nan 0.000 0.426 45 V N 4.531 124.543 119.914 0.163 0.000 2.823 45 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 45 V C -1.678 174.437 176.094 0.035 0.000 1.072 45 V CA -0.760 61.604 62.300 0.106 0.000 0.937 45 V CB 2.042 33.951 31.823 0.144 0.000 1.013 45 V HN 1.054 nan 8.190 nan 0.000 0.430 46 F N 6.012 125.889 119.950 -0.121 0.000 2.507 46 F HA 0.793 5.319 4.527 -0.000 0.000 0.328 46 F C -0.020 175.668 175.800 -0.187 0.000 1.136 46 F CA -0.452 57.473 58.000 -0.125 0.000 0.930 46 F CB 1.374 40.330 39.000 -0.074 0.000 1.166 46 F HN 0.548 nan 8.300 nan 0.000 0.436 47 R N 4.151 124.414 120.500 -0.396 0.000 2.686 47 R HA 0.420 4.759 4.340 -0.000 0.000 0.286 47 R C -1.361 174.772 176.300 -0.280 0.000 0.969 47 R CA -1.055 54.799 56.100 -0.410 0.000 0.898 47 R CB 2.350 32.015 30.300 -1.058 0.000 1.183 47 R HN 0.524 nan 8.270 nan 0.000 0.456 48 Q N 1.477 121.294 119.800 0.028 0.000 2.375 48 Q HA 0.460 4.800 4.340 -0.000 0.000 0.271 48 Q C -1.416 174.795 176.000 0.353 0.000 1.074 48 Q CA -0.280 55.619 55.803 0.160 0.000 0.808 48 Q CB 2.759 31.584 28.738 0.144 0.000 1.327 48 Q HN 0.670 nan 8.270 nan 0.000 0.441 49 T N 1.564 116.298 114.554 0.299 0.000 2.883 49 T HA 0.426 4.776 4.350 -0.000 0.000 0.301 49 T C -0.182 174.589 174.700 0.118 0.000 1.158 49 T CA -0.442 61.782 62.100 0.206 0.000 1.007 49 T CB 0.971 69.871 68.868 0.053 0.000 1.186 49 T HN 0.596 nan 8.240 nan 0.000 0.499 50 N N 1.062 119.832 118.700 0.117 0.000 2.280 50 N HA 0.139 4.879 4.740 -0.000 0.000 0.192 50 N C -0.881 174.521 175.510 -0.179 0.000 1.109 50 N CA 0.307 53.334 53.050 -0.039 0.000 0.855 50 N CB 0.331 38.747 38.487 -0.119 0.000 0.974 50 N HN 0.558 nan 8.380 nan 0.000 0.482 51 Y N 0.879 121.135 120.300 -0.074 0.000 2.341 51 Y HA 0.166 4.716 4.550 -0.000 0.000 0.337 51 Y C 1.632 177.458 175.900 -0.123 0.000 1.014 51 Y CA -0.783 57.260 58.100 -0.095 0.000 1.111 51 Y CB 1.884 40.267 38.460 -0.128 0.000 1.194 51 Y HN -0.065 nan 8.280 nan 0.000 0.462 52 E N 2.697 122.911 120.200 0.025 0.000 2.031 52 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 52 E C 2.173 178.751 176.600 -0.038 0.000 0.994 52 E CA 1.506 57.887 56.400 -0.032 0.000 0.800 52 E CB -0.280 29.390 29.700 -0.050 0.000 0.752 52 E HN 1.054 nan 8.360 nan 0.000 0.447 53 G N 0.908 109.703 108.800 -0.008 0.000 2.624 53 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.221 53 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.221 53 G C 1.555 176.357 174.900 -0.163 0.000 1.169 53 G CA 1.529 46.594 45.100 -0.059 0.000 0.771 53 G HN 0.379 nan 8.290 nan 0.000 0.598 54 Q N -0.113 119.539 119.800 -0.246 0.000 2.123 54 Q HA 0.167 4.507 4.340 -0.000 0.000 0.199 54 Q C 2.474 178.086 176.000 -0.647 0.000 0.966 54 Q CA 0.810 56.273 55.803 -0.566 0.000 0.845 54 Q CB -0.396 27.933 28.738 -0.682 0.000 0.907 54 Q HN 0.511 nan 8.270 nan 0.000 0.439 55 L N -0.289 120.757 121.223 -0.295 0.000 2.017 55 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 55 L C 2.185 179.037 176.870 -0.029 0.000 1.073 55 L CA 1.203 56.002 54.840 -0.067 0.000 0.745 55 L CB -0.322 41.727 42.059 -0.017 0.000 0.894 55 L HN 0.357 nan 8.230 nan 0.000 0.432 56 I N -0.171 120.358 120.570 -0.069 0.000 2.118 56 I HA -0.359 3.810 4.170 -0.000 0.000 0.241 56 I C 2.528 178.631 176.117 -0.022 0.000 1.070 56 I CA 1.586 62.864 61.300 -0.036 0.000 1.327 56 I CB -0.335 37.640 38.000 -0.041 0.000 1.034 56 I HN 0.323 nan 8.210 nan 0.000 0.405 57 E N -0.165 119.978 120.200 -0.095 0.000 2.077 57 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 57 E C 2.086 178.733 176.600 0.078 0.000 0.989 57 E CA 1.366 57.731 56.400 -0.059 0.000 0.800 57 E CB -0.308 29.302 29.700 -0.149 0.000 0.746 57 E HN 0.568 nan 8.360 nan 0.000 0.452 58 W N 1.177 122.465 121.300 -0.020 0.000 2.363 58 W HA -0.125 4.534 4.660 -0.000 0.000 0.296 58 W C 2.496 178.996 176.519 -0.030 0.000 1.212 58 W CA 1.193 58.517 57.345 -0.035 0.000 1.260 58 W CB -1.067 28.355 29.460 -0.064 0.000 1.131 58 W HN 0.035 nan 8.180 nan 0.000 0.530 59 V N 0.003 120.038 119.914 0.201 0.000 2.453 59 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 59 V C 1.890 178.064 176.094 0.134 0.000 1.048 59 V CA 1.982 64.354 62.300 0.121 0.000 1.049 59 V CB -0.625 31.237 31.823 0.066 0.000 0.672 59 V HN 0.163 nan 8.190 nan 0.000 0.457 60 Q N -0.387 119.489 119.800 0.128 0.000 2.170 60 Q HA -0.227 4.113 4.340 -0.000 0.000 0.203 60 Q C 2.270 178.393 176.000 0.206 0.000 0.976 60 Q CA 2.159 58.048 55.803 0.142 0.000 0.858 60 Q CB -0.059 28.737 28.738 0.097 0.000 0.907 60 Q HN 0.696 nan 8.270 nan 0.000 0.433 61 Q N -1.078 118.821 119.800 0.165 0.000 2.396 61 Q HA 0.159 4.499 4.340 -0.000 0.000 0.209 61 Q C 1.686 177.741 176.000 0.092 0.000 0.906 61 Q CA 0.533 56.392 55.803 0.094 0.000 0.927 61 Q CB 0.245 29.059 28.738 0.127 0.000 1.069 61 Q HN 0.359 nan 8.270 nan 0.000 0.523 62 A N 0.629 123.559 122.820 0.183 0.000 1.903 62 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 62 A C 1.765 179.542 177.584 0.321 0.000 1.191 62 A CA 2.297 54.476 52.037 0.236 0.000 0.638 62 A CB -1.192 17.888 19.000 0.133 0.000 0.823 62 A HN 0.761 nan 8.150 nan 0.000 0.451 63 H N -1.578 117.594 119.070 0.170 0.000 2.353 63 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 63 H C 1.955 177.337 175.328 0.090 0.000 1.090 63 H CA 1.561 57.685 56.048 0.126 0.000 1.327 63 H CB -0.574 29.237 29.762 0.083 0.000 1.383 63 H HN 0.567 nan 8.280 nan 0.000 0.508 64 Q N 0.416 119.859 119.800 -0.595 0.000 2.181 64 Q HA -0.143 4.196 4.340 -0.000 0.000 0.205 64 Q C 1.854 177.780 176.000 -0.123 0.000 0.980 64 Q CA 1.743 57.337 55.803 -0.347 0.000 0.862 64 Q CB 0.042 28.570 28.738 -0.350 0.000 0.905 64 Q HN 0.721 nan 8.270 nan 0.000 0.429 65 E N -1.346 118.835 120.200 -0.032 0.000 2.435 65 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 65 E C 0.893 177.349 176.600 -0.240 0.000 1.029 65 E CA 0.424 56.800 56.400 -0.040 0.000 0.865 65 E CB 0.423 30.220 29.700 0.162 0.000 0.833 65 E HN 0.497 nan 8.360 nan 0.000 0.510 66 G N 0.354 109.043 108.800 -0.184 0.000 2.205 66 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.180 66 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.180 66 G C -0.009 174.754 174.900 -0.228 0.000 1.004 66 G CA -0.619 44.345 45.100 -0.227 0.000 0.670 66 G HN 0.113 nan 8.290 nan 0.000 0.496 67 F N 0.753 120.714 119.950 0.018 0.000 2.553 67 F HA 0.435 4.961 4.527 -0.000 0.000 0.356 67 F C 1.731 177.557 175.800 0.042 0.000 1.142 67 F CA 0.475 58.489 58.000 0.024 0.000 1.322 67 F CB 0.830 39.841 39.000 0.018 0.000 1.126 67 F HN 0.083 nan 8.300 nan 0.000 0.599 68 L N 0.935 122.285 121.223 0.212 0.000 2.664 68 L HA 0.647 4.987 4.340 -0.000 0.000 0.233 68 L C 0.024 176.969 176.870 0.125 0.000 1.113 68 L CA 0.449 55.369 54.840 0.132 0.000 0.896 68 L CB 0.033 42.139 42.059 0.079 0.000 1.163 68 L HN 0.638 nan 8.230 nan 0.000 0.497 69 A N 0.430 123.341 122.820 0.151 0.000 2.586 69 A HA 0.670 4.990 4.320 -0.000 0.000 0.291 69 A C -1.568 176.053 177.584 0.063 0.000 1.062 69 A CA -0.496 51.601 52.037 0.100 0.000 0.666 69 A CB 0.958 20.011 19.000 0.089 0.000 1.281 69 A HN 0.137 nan 8.150 nan 0.000 0.421 70 I N 1.027 121.613 120.570 0.027 0.000 2.478 70 I HA 0.432 4.602 4.170 -0.000 0.000 0.287 70 I C -0.822 175.276 176.117 -0.032 0.000 1.042 70 I CA -0.962 60.318 61.300 -0.033 0.000 1.067 70 I CB 2.064 40.039 38.000 -0.042 0.000 1.233 70 I HN 0.351 nan 8.210 nan 0.000 0.431 71 V N 6.781 126.665 119.914 -0.051 0.000 2.407 71 V HA 0.394 4.514 4.120 -0.000 0.000 0.278 71 V C -0.403 175.614 176.094 -0.129 0.000 1.037 71 V CA -0.513 61.740 62.300 -0.078 0.000 0.900 71 V CB 1.698 33.500 31.823 -0.034 0.000 0.983 71 V HN 0.420 nan 8.190 nan 0.000 0.459 72 L N 5.503 126.626 121.223 -0.167 0.000 2.376 72 L HA 0.635 4.975 4.340 -0.000 0.000 0.275 72 L C -0.585 176.138 176.870 -0.246 0.000 0.987 72 L CA -0.115 54.624 54.840 -0.168 0.000 0.828 72 L CB 1.796 43.779 42.059 -0.125 0.000 1.249 72 L HN 0.608 nan 8.230 nan 0.000 0.409 73 N N 6.257 124.830 118.700 -0.210 0.000 2.626 73 N HA 0.493 5.232 4.740 -0.000 0.000 0.242 73 N C -2.327 173.115 175.510 -0.113 0.000 1.005 73 N CA -2.245 50.661 53.050 -0.240 0.000 0.905 73 N CB 1.789 40.184 38.487 -0.155 0.000 1.128 73 N HN 0.352 nan 8.380 nan 0.000 0.512 74 P HA 0.142 nan 4.420 nan 0.000 0.242 74 P C 0.732 178.014 177.300 -0.030 0.000 1.197 74 P CA 0.551 63.607 63.100 -0.074 0.000 0.765 74 P CB -0.090 31.543 31.700 -0.113 0.000 0.936 75 G N 0.584 109.407 108.800 0.039 0.000 2.569 75 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.259 75 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.259 75 G C 1.072 176.023 174.900 0.085 0.000 1.263 75 G CA 0.008 45.163 45.100 0.092 0.000 0.928 75 G HN 0.299 nan 8.290 nan 0.000 0.572 76 A N -0.627 122.287 122.820 0.158 0.000 2.216 76 A HA 0.347 4.667 4.320 -0.000 0.000 0.214 76 A C 2.494 180.169 177.584 0.152 0.000 1.160 76 A CA 1.841 54.058 52.037 0.300 0.000 0.725 76 A CB -0.358 18.900 19.000 0.431 0.000 0.784 76 A HN 0.959 nan 8.150 nan 0.000 0.472 77 L N -0.250 120.905 121.223 -0.114 0.000 2.362 77 L HA -0.134 4.206 4.340 -0.000 0.000 0.219 77 L C 2.882 179.492 176.870 -0.433 0.000 1.134 77 L CA 1.483 56.038 54.840 -0.474 0.000 0.807 77 L CB -0.695 41.137 42.059 -0.378 0.000 0.927 77 L HN 0.642 nan 8.230 nan 0.000 0.447 78 T N -2.749 111.588 114.554 -0.362 0.000 2.881 78 T HA -0.209 4.141 4.350 -0.000 0.000 0.270 78 T C 1.647 176.085 174.700 -0.435 0.000 1.068 78 T CA 1.081 62.939 62.100 -0.403 0.000 1.131 78 T CB -0.329 68.359 68.868 -0.301 0.000 0.871 78 T HN 0.440 nan 8.240 nan 0.000 0.479 79 H N -0.322 118.789 119.070 0.068 0.000 2.539 79 H HA 0.193 4.748 4.556 -0.000 0.000 0.267 79 H C 1.098 176.537 175.328 0.184 0.000 0.982 79 H CA 1.070 57.230 56.048 0.188 0.000 1.146 79 H CB -0.067 29.975 29.762 0.466 0.000 1.382 79 H HN 0.866 nan 8.280 nan 0.000 0.577 80 Y N -2.626 117.604 120.300 -0.116 0.000 2.580 80 Y HA 0.312 4.862 4.550 -0.000 0.000 0.290 80 Y C 0.615 176.325 175.900 -0.316 0.000 0.981 80 Y CA -0.350 57.630 58.100 -0.201 0.000 1.120 80 Y CB 0.170 38.618 38.460 -0.020 0.000 1.415 80 Y HN -0.066 nan 8.280 nan 0.000 0.588 81 S N 1.530 116.912 115.700 -0.531 0.000 3.072 81 S HA 0.208 4.678 4.470 -0.000 0.000 0.306 81 S C 0.213 174.675 174.600 -0.230 0.000 1.207 81 S CA -0.454 57.529 58.200 -0.361 0.000 1.008 81 S CB -0.688 62.275 63.200 -0.395 0.000 1.390 81 S HN 0.460 nan 8.310 nan 0.000 0.523 82 Y N 2.786 123.062 120.300 -0.040 0.000 2.421 82 Y HA -0.054 4.495 4.550 -0.000 0.000 0.292 82 Y C 2.447 178.329 175.900 -0.030 0.000 1.136 82 Y CA 0.753 58.837 58.100 -0.027 0.000 1.255 82 Y CB -0.136 38.327 38.460 0.004 0.000 0.991 82 Y HN 0.805 nan 8.280 nan 0.000 0.552 83 A N 0.055 122.932 122.820 0.094 0.000 1.933 83 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 83 A C 2.195 179.783 177.584 0.006 0.000 1.175 83 A CA 1.162 53.224 52.037 0.042 0.000 0.628 83 A CB -0.817 18.196 19.000 0.022 0.000 0.814 83 A HN 0.519 nan 8.150 nan 0.000 0.444 84 L N -0.638 120.563 121.223 -0.036 0.000 2.093 84 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 84 L C 2.550 179.405 176.870 -0.025 0.000 1.085 84 L CA 1.156 55.967 54.840 -0.048 0.000 0.755 84 L CB -0.253 41.747 42.059 -0.099 0.000 0.904 84 L HN 0.502 nan 8.230 nan 0.000 0.435 85 L N -0.328 120.888 121.223 -0.012 0.000 1.989 85 L HA -0.294 4.046 4.340 -0.000 0.000 0.211 85 L C 2.093 178.980 176.870 0.028 0.000 1.071 85 L CA 1.962 56.812 54.840 0.015 0.000 0.749 85 L CB -0.510 41.595 42.059 0.076 0.000 0.890 85 L HN 0.335 nan 8.230 nan 0.000 0.431 86 D N -0.048 120.377 120.400 0.042 0.000 2.178 86 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 86 D C 2.145 178.458 176.300 0.021 0.000 0.980 86 D CA 1.301 55.321 54.000 0.033 0.000 0.842 86 D CB 0.109 40.930 40.800 0.035 0.000 0.948 86 D HN 0.464 nan 8.370 nan 0.000 0.472 87 A N 0.883 123.713 122.820 0.017 0.000 1.898 87 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 87 A C 2.256 179.851 177.584 0.019 0.000 1.181 87 A CA 1.326 53.374 52.037 0.019 0.000 0.620 87 A CB -0.667 18.343 19.000 0.016 0.000 0.819 87 A HN 0.339 nan 8.150 nan 0.000 0.442 88 I N -1.789 118.787 120.570 0.009 0.000 2.286 88 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 88 I C 2.085 178.204 176.117 0.004 0.000 1.115 88 I CA 1.679 62.982 61.300 0.006 0.000 1.392 88 I CB -0.270 37.727 38.000 -0.006 0.000 1.065 88 I HN 0.062 nan 8.210 nan 0.000 0.418 89 R N 1.218 121.722 120.500 0.006 0.000 2.115 89 R HA 0.090 4.430 4.340 -0.000 0.000 0.230 89 R C 2.166 178.465 176.300 -0.002 0.000 1.111 89 R CA 1.309 57.411 56.100 0.003 0.000 0.976 89 R CB -0.820 29.485 30.300 0.009 0.000 0.870 89 R HN 0.582 nan 8.270 nan 0.000 0.445 90 A N 1.288 124.109 122.820 0.002 0.000 2.235 90 A HA -0.059 4.260 4.320 -0.000 0.000 0.208 90 A C 0.536 178.109 177.584 -0.017 0.000 1.172 90 A CA 0.242 52.279 52.037 -0.000 0.000 0.786 90 A CB -0.063 18.945 19.000 0.014 0.000 0.804 90 A HN 0.327 nan 8.150 nan 0.000 0.479 91 Q N -1.524 118.259 119.800 -0.029 0.000 2.433 91 Q HA 0.605 4.944 4.340 -0.000 0.000 0.279 91 Q C -2.550 173.385 176.000 -0.108 0.000 1.105 91 Q CA -1.714 54.037 55.803 -0.087 0.000 0.815 91 Q CB 1.278 30.014 28.738 -0.003 0.000 1.403 91 Q HN 0.025 nan 8.270 nan 0.000 0.435 92 P HA 0.141 nan 4.420 nan 0.000 0.252 92 P C -0.319 176.954 177.300 -0.045 0.000 1.218 92 P CA 0.192 63.219 63.100 -0.121 0.000 0.807 92 P CB 0.644 32.235 31.700 -0.182 0.000 1.072 93 L N 2.672 123.887 121.223 -0.013 0.000 2.452 93 L HA 0.277 4.617 4.340 -0.000 0.000 0.267 93 L C -1.835 175.056 176.870 0.034 0.000 1.188 93 L CA -2.151 52.711 54.840 0.037 0.000 0.821 93 L CB -0.314 41.795 42.059 0.083 0.000 1.102 93 L HN -0.103 nan 8.230 nan 0.000 0.470 94 P HA 0.090 nan 4.420 nan 0.000 0.271 94 P C -0.911 176.420 177.300 0.052 0.000 1.216 94 P CA -0.084 63.053 63.100 0.060 0.000 0.771 94 P CB 1.146 32.905 31.700 0.098 0.000 0.864 95 V N 4.147 124.079 119.914 0.029 0.000 2.487 95 V HA 0.251 4.370 4.120 -0.000 0.000 0.298 95 V C 0.226 176.307 176.094 -0.022 0.000 1.028 95 V CA -0.760 61.540 62.300 0.001 0.000 0.860 95 V CB 2.188 34.002 31.823 -0.016 0.000 0.991 95 V HN 0.264 nan 8.190 nan 0.000 0.427 96 V N 3.853 123.745 119.914 -0.036 0.000 2.398 96 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 96 V C 0.134 176.151 176.094 -0.129 0.000 1.026 96 V CA -0.623 61.627 62.300 -0.084 0.000 0.868 96 V CB 1.585 33.367 31.823 -0.068 0.000 0.982 96 V HN 0.972 nan 8.190 nan 0.000 0.443 97 E N 3.652 123.767 120.200 -0.141 0.000 2.289 97 E HA 0.542 4.892 4.350 -0.000 0.000 0.278 97 E C -1.345 175.089 176.600 -0.277 0.000 1.032 97 E CA -0.245 56.032 56.400 -0.205 0.000 0.854 97 E CB 1.625 31.248 29.700 -0.128 0.000 1.046 97 E HN 0.482 nan 8.360 nan 0.000 0.409 98 V N 5.453 125.083 119.914 -0.473 0.000 2.789 98 V HA 0.383 4.503 4.120 -0.000 0.000 0.311 98 V C -1.013 174.646 176.094 -0.726 0.000 1.073 98 V CA -0.659 61.346 62.300 -0.491 0.000 0.921 98 V CB 2.086 33.547 31.823 -0.603 0.000 1.009 98 V HN 0.748 nan 8.190 nan 0.000 0.426 99 H N 4.813 123.841 119.070 -0.071 0.000 2.894 99 H HA 0.437 4.992 4.556 -0.000 0.000 0.367 99 H C 0.289 175.671 175.328 0.090 0.000 1.144 99 H CA -0.544 55.515 56.048 0.018 0.000 1.180 99 H CB 2.419 32.186 29.762 0.009 0.000 1.758 99 H HN 0.426 nan 8.280 nan 0.000 0.541 100 L N 0.779 122.190 121.223 0.313 0.000 2.072 100 L HA -0.049 4.290 4.340 -0.000 0.000 0.205 100 L C 1.379 178.351 176.870 0.169 0.000 1.079 100 L CA 1.244 56.267 54.840 0.304 0.000 0.752 100 L CB -0.052 42.241 42.059 0.391 0.000 0.906 100 L HN 0.589 nan 8.230 nan 0.000 0.436 101 T N -3.262 111.368 114.554 0.126 0.000 2.936 101 T HA 0.218 4.568 4.350 -0.000 0.000 0.282 101 T C -0.002 174.649 174.700 -0.083 0.000 1.003 101 T CA -0.815 61.264 62.100 -0.035 0.000 1.005 101 T CB 1.489 70.273 68.868 -0.140 0.000 1.097 101 T HN -0.066 nan 8.240 nan 0.000 0.532 102 N N 1.233 119.844 118.700 -0.149 0.000 2.415 102 N HA 0.156 4.896 4.740 -0.000 0.000 0.246 102 N C 0.935 176.322 175.510 -0.205 0.000 1.078 102 N CA -0.611 52.340 53.050 -0.165 0.000 0.942 102 N CB -0.158 38.239 38.487 -0.151 0.000 1.140 102 N HN 0.677 nan 8.380 nan 0.000 0.501 103 L N 2.827 123.867 121.223 -0.305 0.000 2.362 103 L HA -0.113 4.227 4.340 -0.000 0.000 0.219 103 L C 0.841 177.394 176.870 -0.529 0.000 1.134 103 L CA 0.889 55.459 54.840 -0.451 0.000 0.807 103 L CB -0.347 41.365 42.059 -0.578 0.000 0.927 103 L HN 0.617 nan 8.230 nan 0.000 0.447 104 H N -0.730 118.260 119.070 -0.133 0.000 2.551 104 H HA 0.180 4.735 4.556 -0.000 0.000 0.266 104 H C 1.578 176.836 175.328 -0.117 0.000 0.977 104 H CA 0.586 56.566 56.048 -0.113 0.000 1.163 104 H CB 0.238 29.951 29.762 -0.082 0.000 1.381 104 H HN 0.264 nan 8.280 nan 0.000 0.581 105 A N 0.466 123.235 122.820 -0.084 0.000 2.630 105 A HA 0.333 4.653 4.320 -0.000 0.000 0.290 105 A C 0.801 178.306 177.584 -0.132 0.000 1.267 105 A CA -0.326 51.657 52.037 -0.089 0.000 0.950 105 A CB 0.164 19.115 19.000 -0.082 0.000 1.144 105 A HN 0.188 nan 8.150 nan 0.000 0.527 106 R N -0.671 119.720 120.500 -0.182 0.000 3.482 106 R HA 0.455 4.795 4.340 -0.000 0.000 0.231 106 R C -0.903 175.241 176.300 -0.260 0.000 1.451 106 R CA -0.993 54.973 56.100 -0.224 0.000 0.961 106 R CB 0.087 30.220 30.300 -0.278 0.000 1.579 106 R HN 0.214 nan 8.270 nan 0.000 0.491 107 E N 1.730 121.705 120.200 -0.375 0.000 2.408 107 E HA -0.056 4.294 4.350 -0.000 0.000 0.259 107 E C 0.631 176.997 176.600 -0.390 0.000 1.110 107 E CA 0.212 56.394 56.400 -0.364 0.000 0.929 107 E CB 0.543 29.971 29.700 -0.454 0.000 0.971 107 E HN 0.482 nan 8.360 nan 0.000 0.438 108 E N 1.458 121.544 120.200 -0.191 0.000 2.118 108 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 108 E C 1.658 178.167 176.600 -0.152 0.000 0.992 108 E CA 1.333 57.656 56.400 -0.129 0.000 0.804 108 E CB -0.142 29.532 29.700 -0.043 0.000 0.741 108 E HN 0.673 nan 8.360 nan 0.000 0.458 109 F N 0.230 120.068 119.950 -0.186 0.000 2.216 109 F HA -0.046 4.481 4.527 -0.001 0.000 0.300 109 F C 1.997 177.581 175.800 -0.360 0.000 1.085 109 F CA 0.716 58.566 58.000 -0.249 0.000 1.326 109 F CB -0.442 38.426 39.000 -0.219 0.000 1.027 109 F HN -0.181 nan 8.300 nan 0.000 0.497 110 R N 0.707 120.587 120.500 -1.033 0.000 2.285 110 R HA 0.029 4.369 4.340 -0.000 0.000 0.213 110 R C 1.909 177.966 176.300 -0.405 0.000 1.068 110 R CA 0.709 56.166 56.100 -1.071 0.000 1.004 110 R CB -0.329 29.421 30.300 -0.916 0.000 0.873 110 R HN 0.426 nan 8.270 nan 0.000 0.467 111 R N 0.427 120.778 120.500 -0.250 0.000 2.275 111 R HA -0.026 4.314 4.340 -0.000 0.000 0.199 111 R C 0.523 176.890 176.300 0.112 0.000 0.989 111 R CA 0.369 56.390 56.100 -0.131 0.000 1.016 111 R CB -0.073 30.225 30.300 -0.002 0.000 0.918 111 R HN 0.258 nan 8.270 nan 0.000 0.473 112 H N -0.349 118.758 119.070 0.062 0.000 2.519 112 H HA 0.284 4.840 4.556 -0.000 0.000 0.316 112 H C -1.291 174.146 175.328 0.181 0.000 1.065 112 H CA -0.905 55.217 56.048 0.123 0.000 1.264 112 H CB 1.627 31.457 29.762 0.114 0.000 1.413 112 H HN -0.225 nan 8.280 nan 0.000 0.465 113 S N 4.322 120.037 115.700 0.025 0.000 2.448 113 S HA 0.216 4.686 4.470 -0.000 0.000 0.320 113 S C 1.364 175.845 174.600 -0.199 0.000 1.071 113 S CA -0.283 57.860 58.200 -0.094 0.000 1.113 113 S CB -0.071 63.117 63.200 -0.020 0.000 0.972 113 S HN 0.627 nan 8.310 nan 0.000 0.465 114 V N 3.778 123.489 119.914 -0.339 0.000 2.970 114 V HA 0.015 4.134 4.120 -0.000 0.000 0.260 114 V C 1.798 177.808 176.094 -0.140 0.000 1.100 114 V CA 1.948 64.074 62.300 -0.290 0.000 1.122 114 V CB -1.385 30.079 31.823 -0.599 0.000 0.721 114 V HN 0.922 nan 8.190 nan 0.000 0.483 115 T N -2.100 112.376 114.554 -0.131 0.000 3.035 115 T HA 0.277 4.627 4.350 -0.000 0.000 0.259 115 T C 2.062 176.736 174.700 -0.042 0.000 1.078 115 T CA 0.988 63.041 62.100 -0.077 0.000 1.132 115 T CB -0.209 68.603 68.868 -0.092 0.000 0.900 115 T HN 0.739 nan 8.240 nan 0.000 0.480 116 A N 3.177 125.979 122.820 -0.030 0.000 1.917 116 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 116 A C 0.345 177.926 177.584 -0.005 0.000 1.182 116 A CA 1.344 53.377 52.037 -0.008 0.000 0.633 116 A CB -1.767 17.244 19.000 0.019 0.000 0.819 116 A HN 0.470 nan 8.150 nan 0.000 0.448 117 P HA -0.077 nan 4.420 nan 0.000 0.222 117 P C 0.949 178.252 177.300 0.005 0.000 1.142 117 P CA 1.728 64.834 63.100 0.010 0.000 0.788 117 P CB -0.018 31.696 31.700 0.024 0.000 0.767 118 A N -2.766 120.054 122.820 -0.001 0.000 2.431 118 A HA 0.176 4.496 4.320 -0.000 0.000 0.239 118 A C 0.814 178.391 177.584 -0.011 0.000 1.230 118 A CA -0.044 51.992 52.037 -0.002 0.000 0.928 118 A CB -0.444 18.557 19.000 0.002 0.000 1.006 118 A HN 0.143 nan 8.150 nan 0.000 0.520 119 C N -0.093 119.195 119.300 -0.020 0.000 2.443 119 C HA 0.340 4.800 4.460 -0.000 0.000 0.369 119 C C 1.940 176.907 174.990 -0.038 0.000 1.241 119 C CA -0.712 58.286 59.018 -0.033 0.000 2.413 119 C CB 0.566 28.277 27.740 -0.048 0.000 2.451 119 C HN 0.550 nan 8.230 nan 0.000 0.595 120 R N 0.805 121.277 120.500 -0.046 0.000 2.105 120 R HA 0.060 4.399 4.340 -0.000 0.000 0.239 120 R C 0.954 177.174 176.300 -0.134 0.000 1.135 120 R CA 1.340 57.397 56.100 -0.071 0.000 0.967 120 R CB -0.588 29.660 30.300 -0.085 0.000 0.861 120 R HN 0.989 nan 8.270 nan 0.000 0.442 121 G N -1.029 107.675 108.800 -0.160 0.000 2.561 121 G HA2 0.468 4.428 3.960 -0.000 0.000 0.310 121 G HA3 0.468 4.428 3.960 -0.000 0.000 0.310 121 G C -1.671 173.164 174.900 -0.107 0.000 1.292 121 G CA -0.611 44.403 45.100 -0.143 0.000 0.811 121 G HN 0.098 nan 8.290 nan 0.000 0.482 122 I N -0.243 120.287 120.570 -0.067 0.000 2.619 122 I HA 0.731 4.900 4.170 -0.000 0.000 0.292 122 I C -1.352 174.780 176.117 0.024 0.000 1.100 122 I CA -1.236 60.056 61.300 -0.013 0.000 1.043 122 I CB 2.151 40.183 38.000 0.053 0.000 1.239 122 I HN 0.574 nan 8.210 nan 0.000 0.420 123 V N 7.010 126.950 119.914 0.044 0.000 2.483 123 V HA 0.812 4.932 4.120 -0.000 0.000 0.297 123 V C -1.010 175.199 176.094 0.192 0.000 1.027 123 V CA 0.191 62.580 62.300 0.149 0.000 0.855 123 V CB 1.755 33.647 31.823 0.116 0.000 0.995 123 V HN 0.824 nan 8.190 nan 0.000 0.424 124 S N 4.565 120.386 115.700 0.201 0.000 2.575 124 S HA 0.810 5.279 4.470 -0.000 0.000 0.278 124 S C 0.363 174.788 174.600 -0.291 0.000 1.139 124 S CA 0.464 58.707 58.200 0.072 0.000 0.954 124 S CB 1.485 64.761 63.200 0.127 0.000 1.054 124 S HN 2.551 nan 8.310 nan 0.000 0.483 125 G N 2.317 110.955 108.800 -0.269 0.000 2.211 125 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.201 125 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.201 125 G C 0.123 174.771 174.900 -0.419 0.000 0.997 125 G CA 0.025 44.851 45.100 -0.456 0.000 0.652 125 G HN 0.807 nan 8.290 nan 0.000 0.500 126 F N 2.309 122.305 119.950 0.076 0.000 2.660 126 F HA 0.455 4.982 4.527 -0.000 0.000 0.297 126 F C 1.994 177.863 175.800 0.114 0.000 1.132 126 F CA 0.499 58.542 58.000 0.072 0.000 1.372 126 F CB 0.255 39.281 39.000 0.043 0.000 1.003 126 F HN 0.603 nan 8.300 nan 0.000 0.524 127 G N 1.958 110.903 108.800 0.242 0.000 2.594 127 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.297 127 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.297 127 G C -1.448 173.662 174.900 0.351 0.000 1.273 127 G CA 0.052 45.309 45.100 0.261 0.000 0.974 127 G HN 0.239 nan 8.290 nan 0.000 0.552 128 P HA -0.039 nan 4.420 nan 0.000 0.218 128 P C 2.121 179.720 177.300 0.498 0.000 1.146 128 P CA 1.499 64.845 63.100 0.411 0.000 0.813 128 P CB -0.140 31.777 31.700 0.360 0.000 0.778 129 L N -1.332 120.084 121.223 0.321 0.000 2.353 129 L HA -0.126 4.213 4.340 -0.000 0.000 0.220 129 L C 2.270 179.165 176.870 0.041 0.000 1.133 129 L CA 0.985 55.849 54.840 0.040 0.000 0.798 129 L CB -0.926 41.138 42.059 0.009 0.000 0.922 129 L HN -0.008 nan 8.230 nan 0.000 0.445 130 S N -0.963 114.899 115.700 0.269 0.000 2.383 130 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 130 S C 1.783 176.423 174.600 0.066 0.000 1.030 130 S CA 1.406 59.731 58.200 0.208 0.000 1.002 130 S CB -0.286 63.050 63.200 0.225 0.000 0.829 130 S HN 0.397 nan 8.310 nan 0.000 0.467 131 Y N 1.393 121.739 120.300 0.077 0.000 2.286 131 Y HA 0.088 4.638 4.550 -0.000 0.000 0.293 131 Y C 2.398 178.292 175.900 -0.011 0.000 1.124 131 Y CA 0.641 58.808 58.100 0.112 0.000 1.178 131 Y CB -0.261 38.378 38.460 0.299 0.000 1.010 131 Y HN 0.065 nan 8.280 nan 0.000 0.536 132 K N 0.778 121.079 120.400 -0.164 0.000 2.009 132 K HA -0.178 4.141 4.320 -0.000 0.000 0.210 132 K C 1.863 178.265 176.600 -0.330 0.000 1.049 132 K CA 1.539 57.439 56.287 -0.645 0.000 0.929 132 K CB -0.548 31.013 32.500 -1.565 0.000 0.714 132 K HN 0.330 nan 8.250 nan 0.000 0.440 133 L N 0.319 121.380 121.223 -0.271 0.000 2.083 133 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 133 L C 2.672 179.500 176.870 -0.069 0.000 1.083 133 L CA 1.212 55.938 54.840 -0.189 0.000 0.752 133 L CB -0.713 41.203 42.059 -0.238 0.000 0.899 133 L HN 0.236 nan 8.230 nan 0.000 0.433 134 A N 0.615 123.412 122.820 -0.038 0.000 1.877 134 A HA -0.147 4.172 4.320 -0.000 0.000 0.216 134 A C 2.273 179.911 177.584 0.090 0.000 1.186 134 A CA 1.338 53.392 52.037 0.029 0.000 0.620 134 A CB -0.667 18.326 19.000 -0.012 0.000 0.822 134 A HN 0.349 nan 8.150 nan 0.000 0.443 135 L N -0.344 120.918 121.223 0.064 0.000 2.083 135 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 135 L C 2.630 179.521 176.870 0.034 0.000 1.083 135 L CA 1.371 56.257 54.840 0.076 0.000 0.752 135 L CB -0.662 41.468 42.059 0.118 0.000 0.899 135 L HN 0.401 nan 8.230 nan 0.000 0.433 136 V N -1.007 118.902 119.914 -0.008 0.000 2.407 136 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 136 V C 2.354 178.449 176.094 0.001 0.000 1.055 136 V CA 1.723 64.010 62.300 -0.022 0.000 1.049 136 V CB -0.569 31.215 31.823 -0.064 0.000 0.662 136 V HN 0.514 nan 8.190 nan 0.000 0.455 137 Y N 0.228 120.498 120.300 -0.050 0.000 2.181 137 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 137 Y C 2.150 178.040 175.900 -0.017 0.000 1.146 137 Y CA 2.248 60.327 58.100 -0.036 0.000 1.164 137 Y CB -0.287 38.150 38.460 -0.039 0.000 0.982 137 Y HN 0.295 nan 8.280 nan 0.000 0.515 138 L N 0.118 121.254 121.223 -0.146 0.000 2.179 138 L HA 0.038 4.377 4.340 -0.000 0.000 0.208 138 L C 2.570 179.340 176.870 -0.167 0.000 1.096 138 L CA 1.658 56.390 54.840 -0.179 0.000 0.779 138 L CB -1.720 40.356 42.059 0.028 0.000 0.922 138 L HN 0.391 nan 8.230 nan 0.000 0.443 139 A N -1.017 121.740 122.820 -0.105 0.000 1.968 139 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 139 A C 2.286 179.805 177.584 -0.107 0.000 1.169 139 A CA 1.436 53.431 52.037 -0.071 0.000 0.638 139 A CB -0.332 18.651 19.000 -0.028 0.000 0.812 139 A HN 0.395 nan 8.150 nan 0.000 0.446 140 E N -0.065 120.037 120.200 -0.164 0.000 2.072 140 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 140 E C 0.336 176.814 176.600 -0.204 0.000 0.985 140 E CA 1.243 57.541 56.400 -0.170 0.000 0.801 140 E CB -0.113 29.479 29.700 -0.181 0.000 0.750 140 E HN 0.502 nan 8.360 nan 0.000 0.452 141 T N 0.285 114.644 114.554 -0.324 0.000 2.909 141 T HA 0.601 4.950 4.350 -0.000 0.000 0.289 141 T C 0.081 174.693 174.700 -0.146 0.000 1.005 141 T CA 0.217 62.153 62.100 -0.274 0.000 1.084 141 T CB 1.221 69.817 68.868 -0.453 0.000 0.975 141 T HN 0.269 nan 8.240 nan 0.000 0.509 142 L N 0.000 121.167 121.223 -0.093 0.000 2.949 142 L HA 0.000 4.340 4.340 -0.000 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