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 3kkd_1_C DATA FIRST_RESID 32 DATA SEQUENCE GSEQRRQAIL DAAXRLIVRD GVRAVRHRAV AAEAQVPLSA TTYYFKDIDD DATA SEQUENCE LITDTFALFV ERNAEALSAF WSSVEGDLQE XAAVLADDPG ARGSLVERIV DATA SEQUENCE ELAVQYVQVQ LTERREHLLA EQAFRQEALL NPRLRELADA HQRILSLGAV DATA SEQUENCE HFFQVLGSGQ PEQDAKVLTS IILQXEYQGL VDGVEQLAVD EXRAILRRYL DATA SEQUENCE NLVXGL 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 32 G C 0.000 175.072 174.900 0.287 0.000 0.946 32 G CA 0.000 45.136 45.100 0.059 0.000 0.502 33 S N -0.969 114.880 115.700 0.248 0.000 2.601 33 S HA 0.406 4.876 4.470 0.001 0.000 0.271 33 S C 0.995 175.689 174.600 0.157 0.000 1.305 33 S CA -0.078 58.218 58.200 0.161 0.000 1.022 33 S CB 2.563 65.819 63.200 0.094 0.000 0.940 33 S HN 0.272 nan 8.310 nan 0.000 0.525 34 E N 0.725 120.981 120.200 0.094 0.000 2.204 34 E HA -0.167 4.183 4.350 0.001 0.000 0.194 34 E C 2.065 178.659 176.600 -0.010 0.000 0.989 34 E CA 0.954 57.378 56.400 0.039 0.000 0.824 34 E CB -0.108 29.616 29.700 0.041 0.000 0.756 34 E HN 0.796 nan 8.360 nan 0.000 0.477 35 Q N -0.136 119.671 119.800 0.012 0.000 2.096 35 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 35 Q C 2.190 178.179 176.000 -0.019 0.000 0.982 35 Q CA 1.413 57.218 55.803 0.003 0.000 0.850 35 Q CB -0.003 28.748 28.738 0.020 0.000 0.901 35 Q HN 0.123 nan 8.270 nan 0.000 0.422 36 R N 0.038 120.525 120.500 -0.022 0.000 2.075 36 R HA -0.070 4.271 4.340 0.001 0.000 0.226 36 R C 2.339 178.499 176.300 -0.234 0.000 1.114 36 R CA 0.938 57.018 56.100 -0.033 0.000 0.972 36 R CB -0.035 30.333 30.300 0.114 0.000 0.869 36 R HN 0.080 nan 8.270 nan 0.000 0.437 37 R N 0.395 120.550 120.500 -0.574 0.000 2.115 37 R HA -0.277 4.063 4.340 0.001 0.000 0.239 37 R C 2.231 178.433 176.300 -0.162 0.000 1.133 37 R CA 2.365 58.044 56.100 -0.702 0.000 0.935 37 R CB -0.275 29.674 30.300 -0.584 0.000 0.853 37 R HN 0.123 nan 8.270 nan 0.000 0.433 38 Q N 0.077 119.822 119.800 -0.091 0.000 2.124 38 Q HA -0.092 4.248 4.340 0.001 0.000 0.202 38 Q C 1.808 177.804 176.000 -0.007 0.000 0.977 38 Q CA 2.090 57.882 55.803 -0.019 0.000 0.850 38 Q CB -0.319 28.414 28.738 -0.008 0.000 0.901 38 Q HN 0.487 nan 8.270 nan 0.000 0.429 39 A N 0.195 123.007 122.820 -0.014 0.000 1.883 39 A HA -0.177 4.144 4.320 0.001 0.000 0.217 39 A C 2.111 179.707 177.584 0.021 0.000 1.186 39 A CA 1.638 53.679 52.037 0.008 0.000 0.624 39 A CB -0.797 18.214 19.000 0.018 0.000 0.822 39 A HN 0.481 nan 8.150 nan 0.000 0.444 40 I N -0.438 120.153 120.570 0.035 0.000 2.179 40 I HA -0.280 3.891 4.170 0.001 0.000 0.242 40 I C 2.411 178.528 176.117 0.000 0.000 1.088 40 I CA 1.264 62.607 61.300 0.072 0.000 1.357 40 I CB -0.448 37.681 38.000 0.216 0.000 1.051 40 I HN 0.283 nan 8.210 nan 0.000 0.409 41 L N 0.357 121.575 121.223 -0.008 0.000 2.042 41 L HA -0.254 4.086 4.340 0.001 0.000 0.210 41 L C 2.089 178.941 176.870 -0.029 0.000 1.076 41 L CA 1.328 56.129 54.840 -0.064 0.000 0.749 41 L CB -0.698 41.349 42.059 -0.020 0.000 0.893 41 L HN 0.290 nan 8.230 nan 0.000 0.432 42 D N -0.172 120.225 120.400 -0.005 0.000 2.264 42 D HA -0.094 4.546 4.640 0.001 0.000 0.208 42 D C 2.117 178.417 176.300 0.001 0.000 0.966 42 D CA 1.277 55.280 54.000 0.005 0.000 0.864 42 D CB 0.131 40.937 40.800 0.010 0.000 0.933 42 D HN 0.358 nan 8.370 nan 0.000 0.499 43 A N 1.187 124.006 122.820 -0.003 0.000 1.878 43 A HA 0.294 4.614 4.320 0.001 0.000 0.213 43 A C 1.608 179.185 177.584 -0.012 0.000 1.192 43 A CA 0.894 52.931 52.037 -0.001 0.000 0.619 43 A CB -0.578 18.428 19.000 0.011 0.000 0.837 43 A HN 0.229 nan 8.150 nan 0.000 0.446 47 L N 1.151 122.360 121.223 -0.024 0.000 2.056 47 L HA -0.034 4.307 4.340 0.001 0.000 0.207 47 L C 2.214 179.054 176.870 -0.051 0.000 1.078 47 L CA 1.595 56.414 54.840 -0.035 0.000 0.749 47 L CB -0.256 41.781 42.059 -0.037 0.000 0.901 47 L HN 0.157 nan 8.230 nan 0.000 0.433 48 I N -1.027 119.513 120.570 -0.050 0.000 2.208 48 I HA -0.276 3.894 4.170 0.001 0.000 0.245 48 I C 2.408 178.481 176.117 -0.072 0.000 1.097 48 I CA 1.064 62.312 61.300 -0.086 0.000 1.363 48 I CB -0.262 37.703 38.000 -0.057 0.000 1.051 48 I HN 0.008 nan 8.210 nan 0.000 0.413 49 V N 0.539 120.428 119.914 -0.041 0.000 2.453 49 V HA -0.221 3.899 4.120 0.001 0.000 0.247 49 V C 2.596 178.659 176.094 -0.052 0.000 1.048 49 V CA 1.754 64.029 62.300 -0.042 0.000 1.049 49 V CB -0.622 31.176 31.823 -0.041 0.000 0.672 49 V HN 0.386 nan 8.190 nan 0.000 0.457 50 R N -0.256 120.214 120.500 -0.049 0.000 2.057 50 R HA -0.071 4.269 4.340 0.001 0.000 0.224 50 R C 1.203 177.473 176.300 -0.050 0.000 1.136 50 R CA 1.666 57.738 56.100 -0.047 0.000 0.968 50 R CB 0.075 30.351 30.300 -0.040 0.000 0.863 50 R HN 0.465 nan 8.270 nan 0.000 0.433 51 D N -1.188 119.178 120.400 -0.056 0.000 2.500 51 D HA 0.210 4.850 4.640 0.001 0.000 0.217 51 D C 0.537 176.789 176.300 -0.080 0.000 1.159 51 D CA 0.744 54.709 54.000 -0.059 0.000 0.828 51 D CB 1.261 42.031 40.800 -0.051 0.000 1.039 51 D HN 0.438 nan 8.370 nan 0.000 0.512 52 G N 1.006 109.745 108.800 -0.103 0.000 2.741 52 G HA2 -0.299 3.662 3.960 0.001 0.000 0.222 52 G HA3 -0.299 3.662 3.960 0.001 0.000 0.222 52 G C 0.786 175.571 174.900 -0.191 0.000 1.364 52 G CA -0.162 44.845 45.100 -0.155 0.000 0.866 52 G HN 0.255 nan 8.290 nan 0.000 0.555 53 V N 0.472 120.231 119.914 -0.258 0.000 2.719 53 V HA 0.012 4.133 4.120 0.001 0.000 0.252 53 V C 2.672 178.668 176.094 -0.163 0.000 1.065 53 V CA 2.686 64.815 62.300 -0.284 0.000 1.086 53 V CB -0.512 31.074 31.823 -0.395 0.000 0.700 53 V HN 0.667 nan 8.190 nan 0.000 0.467 54 R N 0.680 121.104 120.500 -0.126 0.000 2.237 54 R HA 0.071 4.411 4.340 0.001 0.000 0.219 54 R C 2.190 178.447 176.300 -0.073 0.000 1.080 54 R CA 1.173 57.221 56.100 -0.085 0.000 0.995 54 R CB -0.516 29.744 30.300 -0.068 0.000 0.875 54 R HN 0.580 nan 8.270 nan 0.000 0.462 55 A N 0.747 123.519 122.820 -0.080 0.000 2.167 55 A HA 0.032 4.353 4.320 0.001 0.000 0.214 55 A C 0.867 178.413 177.584 -0.064 0.000 1.151 55 A CA 0.296 52.296 52.037 -0.062 0.000 0.735 55 A CB 0.298 19.262 19.000 -0.060 0.000 0.802 55 A HN 0.047 nan 8.150 nan 0.000 0.467 56 V N 2.269 122.135 119.914 -0.081 0.000 2.287 56 V HA 0.217 4.338 4.120 0.001 0.000 0.246 56 V C 0.286 176.319 176.094 -0.101 0.000 1.165 56 V CA 0.218 62.466 62.300 -0.088 0.000 1.088 56 V CB -1.056 30.715 31.823 -0.088 0.000 1.242 56 V HN 0.442 nan 8.190 nan 0.000 0.497 57 R N 1.536 121.983 120.500 -0.089 0.000 2.771 57 R HA 0.444 4.785 4.340 0.001 0.000 0.274 57 R C 0.444 176.707 176.300 -0.063 0.000 0.987 57 R CA -0.928 55.122 56.100 -0.084 0.000 0.908 57 R CB 1.719 32.008 30.300 -0.019 0.000 1.213 57 R HN 0.541 nan 8.270 nan 0.000 0.468 58 H N 1.157 120.249 119.070 0.038 0.000 2.319 58 H HA -0.173 4.384 4.556 0.001 0.000 0.297 58 H C 1.575 176.933 175.328 0.051 0.000 1.097 58 H CA 2.320 58.403 56.048 0.058 0.000 1.285 58 H CB 0.266 30.070 29.762 0.071 0.000 1.368 58 H HN 0.333 nan 8.280 nan 0.000 0.495 59 R N 0.432 121.029 120.500 0.161 0.000 2.073 59 R HA 0.044 4.385 4.340 0.001 0.000 0.229 59 R C 2.489 178.831 176.300 0.070 0.000 1.120 59 R CA 1.062 57.225 56.100 0.104 0.000 0.967 59 R CB -0.631 29.714 30.300 0.075 0.000 0.862 59 R HN 0.291 nan 8.270 nan 0.000 0.436 60 A N 0.763 123.612 122.820 0.047 0.000 1.902 60 A HA -0.090 4.231 4.320 0.001 0.000 0.217 60 A C 2.354 179.954 177.584 0.026 0.000 1.181 60 A CA 1.571 53.623 52.037 0.024 0.000 0.623 60 A CB -0.684 18.318 19.000 0.003 0.000 0.818 60 A HN 0.121 nan 8.150 nan 0.000 0.443 61 V N -0.272 119.660 119.914 0.030 0.000 2.270 61 V HA -0.205 3.916 4.120 0.001 0.000 0.245 61 V C 3.080 179.212 176.094 0.064 0.000 1.043 61 V CA 1.872 64.190 62.300 0.029 0.000 1.014 61 V CB -1.206 30.621 31.823 0.008 0.000 0.645 61 V HN 0.615 nan 8.190 nan 0.000 0.447 62 A N 0.106 122.985 122.820 0.099 0.000 1.883 62 A HA -0.200 4.121 4.320 0.001 0.000 0.217 62 A C 2.429 180.055 177.584 0.070 0.000 1.186 62 A CA 2.422 54.522 52.037 0.105 0.000 0.624 62 A CB -0.957 18.114 19.000 0.120 0.000 0.822 62 A HN 0.593 nan 8.150 nan 0.000 0.444 63 A N -0.489 122.364 122.820 0.056 0.000 1.902 63 A HA -0.171 4.150 4.320 0.001 0.000 0.217 63 A C 1.990 179.593 177.584 0.031 0.000 1.181 63 A CA 2.246 54.307 52.037 0.039 0.000 0.623 63 A CB -0.480 18.538 19.000 0.031 0.000 0.818 63 A HN 0.571 nan 8.150 nan 0.000 0.443 64 E N 0.207 120.423 120.200 0.028 0.000 2.106 64 E HA 0.018 4.369 4.350 0.001 0.000 0.192 64 E C 1.793 178.408 176.600 0.024 0.000 0.984 64 E CA 1.435 57.846 56.400 0.019 0.000 0.806 64 E CB -0.399 29.306 29.700 0.009 0.000 0.750 64 E HN 0.455 nan 8.360 nan 0.000 0.458 65 A N -0.036 122.805 122.820 0.036 0.000 2.123 65 A HA 0.019 4.339 4.320 0.001 0.000 0.214 65 A C 0.251 177.861 177.584 0.044 0.000 1.152 65 A CA 0.625 52.688 52.037 0.043 0.000 0.728 65 A CB -0.310 18.727 19.000 0.062 0.000 0.814 65 A HN 0.321 nan 8.150 nan 0.000 0.464 66 Q N -0.944 118.882 119.800 0.043 0.000 2.453 66 Q HA -0.110 4.231 4.340 0.001 0.000 0.350 66 Q C -0.518 175.512 176.000 0.050 0.000 1.447 66 Q CA 0.514 56.341 55.803 0.040 0.000 0.968 66 Q CB -2.073 26.682 28.738 0.029 0.000 1.175 66 Q HN 1.187 nan 8.270 nan 0.000 0.354 67 V N -3.612 116.339 119.914 0.063 0.000 3.216 67 V HA 0.855 4.976 4.120 0.001 0.000 0.302 67 V C -2.779 173.360 176.094 0.075 0.000 1.286 67 V CA -2.362 59.982 62.300 0.074 0.000 1.048 67 V CB 2.158 34.045 31.823 0.107 0.000 1.081 67 V HN 0.065 nan 8.190 nan 0.000 0.442 68 P HA 0.417 nan 4.420 nan 0.000 0.276 68 P C 0.708 178.056 177.300 0.080 0.000 1.252 68 P CA -0.495 62.640 63.100 0.059 0.000 0.802 68 P CB 0.802 32.524 31.700 0.037 0.000 1.035 69 L N 2.104 123.368 121.223 0.067 0.000 2.064 69 L HA -0.282 4.058 4.340 0.001 0.000 0.216 69 L C 2.128 179.036 176.870 0.063 0.000 1.077 69 L CA 2.663 57.545 54.840 0.069 0.000 0.766 69 L CB -1.508 40.574 42.059 0.038 0.000 0.890 69 L HN 0.476 nan 8.230 nan 0.000 0.435 70 S N -1.200 114.526 115.700 0.044 0.000 2.382 70 S HA -0.159 4.312 4.470 0.001 0.000 0.228 70 S C 2.143 176.788 174.600 0.076 0.000 1.027 70 S CA 0.891 59.111 58.200 0.032 0.000 0.991 70 S CB -1.011 62.189 63.200 0.000 0.000 0.823 70 S HN 0.505 nan 8.310 nan 0.000 0.469 71 A N 2.460 125.345 122.820 0.109 0.000 1.883 71 A HA -0.112 4.208 4.320 0.001 0.000 0.217 71 A C 2.631 180.440 177.584 0.375 0.000 1.186 71 A CA 2.580 54.744 52.037 0.213 0.000 0.624 71 A CB -1.838 17.306 19.000 0.240 0.000 0.822 71 A HN 0.813 nan 8.150 nan 0.000 0.444 72 T N -2.339 112.417 114.554 0.336 0.000 2.857 72 T HA -0.141 4.209 4.350 0.001 0.000 0.266 72 T C 1.842 176.785 174.700 0.405 0.000 1.048 72 T CA 2.132 64.512 62.100 0.467 0.000 1.139 72 T CB -1.266 67.885 68.868 0.472 0.000 0.874 72 T HN 0.596 nan 8.240 nan 0.000 0.455 73 T N -1.186 113.464 114.554 0.159 0.000 2.951 73 T HA -0.034 4.317 4.350 0.001 0.000 0.268 73 T C 1.716 176.444 174.700 0.048 0.000 1.073 73 T CA 0.845 62.946 62.100 0.002 0.000 1.134 73 T CB -0.821 67.967 68.868 -0.133 0.000 0.884 73 T HN 0.498 nan 8.240 nan 0.000 0.479 74 Y N 1.358 121.615 120.300 -0.073 0.000 2.133 74 Y HA -0.073 4.477 4.550 0.001 0.000 0.287 74 Y C 2.057 177.780 175.900 -0.295 0.000 1.134 74 Y CA 0.935 58.907 58.100 -0.213 0.000 1.133 74 Y CB -0.533 37.723 38.460 -0.340 0.000 0.987 74 Y HN 0.162 nan 8.280 nan 0.000 0.502 75 Y N -1.497 118.656 120.300 -0.244 0.000 2.263 75 Y HA 0.001 4.552 4.550 0.001 0.000 0.292 75 Y C 0.536 175.866 175.900 -0.949 0.000 1.130 75 Y CA 1.147 58.822 58.100 -0.708 0.000 1.179 75 Y CB -0.222 37.775 38.460 -0.772 0.000 0.998 75 Y HN 0.017 nan 8.280 nan 0.000 0.532 76 F N -0.985 119.090 119.950 0.208 0.000 2.564 76 F HA 0.376 4.903 4.527 0.001 0.000 0.329 76 F C 1.175 177.115 175.800 0.234 0.000 1.458 76 F CA -0.612 57.501 58.000 0.189 0.000 1.117 76 F CB -0.122 38.996 39.000 0.196 0.000 1.383 76 F HN -0.191 nan 8.300 nan 0.000 0.571 77 K N 0.076 120.587 120.400 0.185 0.000 2.034 77 K HA -0.215 4.105 4.320 0.001 0.000 0.214 77 K C 0.637 177.370 176.600 0.222 0.000 1.051 77 K CA 2.245 58.607 56.287 0.125 0.000 0.931 77 K CB -0.502 32.014 32.500 0.026 0.000 0.715 77 K HN 0.516 nan 8.250 nan 0.000 0.446 78 D N -1.775 118.755 120.400 0.216 0.000 2.217 78 D HA 0.294 4.935 4.640 0.001 0.000 0.243 78 D C 0.623 177.044 176.300 0.201 0.000 1.054 78 D CA -0.749 53.372 54.000 0.202 0.000 0.838 78 D CB 1.324 42.196 40.800 0.120 0.000 1.162 78 D HN 0.028 nan 8.370 nan 0.000 0.472 79 I N 2.629 123.280 120.570 0.135 0.000 2.361 79 I HA -0.185 3.986 4.170 0.001 0.000 0.251 79 I C 1.075 177.191 176.117 -0.003 0.000 1.133 79 I CA 1.342 62.619 61.300 -0.038 0.000 1.413 79 I CB -0.091 37.820 38.000 -0.148 0.000 1.073 79 I HN 0.441 nan 8.210 nan 0.000 0.424 80 D N 0.520 120.942 120.400 0.038 0.000 2.263 80 D HA -0.175 4.466 4.640 0.001 0.000 0.208 80 D C 1.725 178.061 176.300 0.060 0.000 0.971 80 D CA 1.073 55.096 54.000 0.040 0.000 0.867 80 D CB -0.357 40.467 40.800 0.041 0.000 0.929 80 D HN 0.466 nan 8.370 nan 0.000 0.492 81 D N 0.155 120.618 120.400 0.105 0.000 2.144 81 D HA -0.103 4.538 4.640 0.001 0.000 0.200 81 D C 2.178 178.557 176.300 0.133 0.000 0.978 81 D CA 0.301 54.398 54.000 0.162 0.000 0.833 81 D CB 0.056 41.008 40.800 0.253 0.000 0.961 81 D HN 0.160 nan 8.370 nan 0.000 0.470 82 L N 1.338 122.566 121.223 0.008 0.000 2.056 82 L HA -0.112 4.228 4.340 0.001 0.000 0.207 82 L C 2.125 178.886 176.870 -0.183 0.000 1.078 82 L CA 1.175 55.783 54.840 -0.387 0.000 0.749 82 L CB -0.543 41.204 42.059 -0.519 0.000 0.901 82 L HN -0.064 nan 8.230 nan 0.000 0.433 83 I N -0.401 120.140 120.570 -0.048 0.000 2.118 83 I HA -0.348 3.822 4.170 0.001 0.000 0.241 83 I C 2.315 178.453 176.117 0.035 0.000 1.070 83 I CA 2.044 63.388 61.300 0.073 0.000 1.327 83 I CB -1.456 36.611 38.000 0.112 0.000 1.034 83 I HN 0.322 nan 8.210 nan 0.000 0.405 84 T N 0.623 115.193 114.554 0.026 0.000 2.684 84 T HA -0.181 4.170 4.350 0.001 0.000 0.267 84 T C 1.488 176.197 174.700 0.016 0.000 1.036 84 T CA 1.671 63.789 62.100 0.031 0.000 1.148 84 T CB -0.276 68.625 68.868 0.055 0.000 0.863 84 T HN 0.297 nan 8.240 nan 0.000 0.436 85 D N 1.039 121.446 120.400 0.011 0.000 2.144 85 D HA -0.066 4.575 4.640 0.001 0.000 0.200 85 D C 2.577 178.851 176.300 -0.044 0.000 0.978 85 D CA 1.643 55.649 54.000 0.010 0.000 0.833 85 D CB -0.689 40.161 40.800 0.084 0.000 0.961 85 D HN 0.561 nan 8.370 nan 0.000 0.470 86 T N -1.121 113.391 114.554 -0.070 0.000 2.821 86 T HA -0.171 4.179 4.350 0.001 0.000 0.267 86 T C 1.963 176.600 174.700 -0.104 0.000 1.046 86 T CA 0.474 62.550 62.100 -0.041 0.000 1.139 86 T CB -0.693 68.207 68.868 0.053 0.000 0.871 86 T HN 0.004 nan 8.240 nan 0.000 0.454 87 F N 2.948 122.591 119.950 -0.512 0.000 2.102 87 F HA 0.148 4.675 4.527 0.001 0.000 0.298 87 F C 2.687 178.280 175.800 -0.344 0.000 1.105 87 F CA 0.620 58.152 58.000 -0.779 0.000 1.239 87 F CB -1.071 37.307 39.000 -1.036 0.000 0.991 87 F HN 0.279 nan 8.300 nan 0.000 0.474 88 A N 0.085 122.771 122.820 -0.223 0.000 1.877 88 A HA -0.173 4.148 4.320 0.001 0.000 0.216 88 A C 2.138 179.598 177.584 -0.206 0.000 1.186 88 A CA 1.730 53.633 52.037 -0.223 0.000 0.620 88 A CB -1.290 17.658 19.000 -0.086 0.000 0.822 88 A HN 0.421 nan 8.150 nan 0.000 0.443 89 L N 0.120 121.262 121.223 -0.135 0.000 2.017 89 L HA -0.158 4.183 4.340 0.001 0.000 0.208 89 L C 2.763 179.566 176.870 -0.110 0.000 1.073 89 L CA 2.684 57.469 54.840 -0.092 0.000 0.745 89 L CB -1.300 40.733 42.059 -0.044 0.000 0.894 89 L HN 0.626 nan 8.230 nan 0.000 0.432 90 F N -2.485 117.386 119.950 -0.132 0.000 2.126 90 F HA -0.128 4.400 4.527 0.001 0.000 0.299 90 F C 2.165 177.856 175.800 -0.183 0.000 1.096 90 F CA 1.315 59.253 58.000 -0.103 0.000 1.255 90 F CB -1.768 37.213 39.000 -0.031 0.000 0.997 90 F HN -0.005 nan 8.300 nan 0.000 0.479 91 V N 1.164 120.867 119.914 -0.350 0.000 2.358 91 V HA -0.227 3.894 4.120 0.001 0.000 0.246 91 V C 2.693 178.682 176.094 -0.176 0.000 1.047 91 V CA 2.392 64.490 62.300 -0.337 0.000 1.035 91 V CB -1.001 30.496 31.823 -0.543 0.000 0.658 91 V HN 0.662 nan 8.190 nan 0.000 0.452 92 E N 0.245 120.352 120.200 -0.155 0.000 2.110 92 E HA -0.254 4.097 4.350 0.001 0.000 0.193 92 E C 2.395 178.954 176.600 -0.068 0.000 0.988 92 E CA 1.357 57.704 56.400 -0.089 0.000 0.804 92 E CB -0.036 29.619 29.700 -0.075 0.000 0.745 92 E HN 0.528 nan 8.360 nan 0.000 0.458 93 R N 0.016 120.465 120.500 -0.084 0.000 2.073 93 R HA -0.012 4.329 4.340 0.001 0.000 0.229 93 R C 2.162 178.404 176.300 -0.096 0.000 1.120 93 R CA 1.337 57.378 56.100 -0.099 0.000 0.967 93 R CB -0.097 30.126 30.300 -0.127 0.000 0.862 93 R HN 0.182 nan 8.270 nan 0.000 0.436 94 N N 0.634 119.286 118.700 -0.079 0.000 2.309 94 N HA -0.084 4.657 4.740 0.001 0.000 0.182 94 N C 1.468 177.016 175.510 0.064 0.000 1.018 94 N CA 1.186 54.218 53.050 -0.031 0.000 0.876 94 N CB -0.120 38.321 38.487 -0.076 0.000 0.972 94 N HN 0.208 nan 8.380 nan 0.000 0.434 95 A N 1.333 124.181 122.820 0.046 0.000 1.898 95 A HA -0.116 4.204 4.320 0.001 0.000 0.216 95 A C 2.080 179.714 177.584 0.084 0.000 1.181 95 A CA 1.220 53.310 52.037 0.088 0.000 0.620 95 A CB -0.419 18.607 19.000 0.043 0.000 0.819 95 A HN 0.289 nan 8.150 nan 0.000 0.442 96 E N -0.233 119.990 120.200 0.038 0.000 2.110 96 E HA -0.087 4.263 4.350 0.001 0.000 0.193 96 E C 2.257 178.888 176.600 0.052 0.000 0.988 96 E CA 0.900 57.320 56.400 0.034 0.000 0.804 96 E CB -0.259 29.440 29.700 -0.002 0.000 0.745 96 E HN 0.621 nan 8.360 nan 0.000 0.458 97 A N 1.002 123.846 122.820 0.041 0.000 1.930 97 A HA -0.134 4.187 4.320 0.001 0.000 0.217 97 A C 2.116 179.784 177.584 0.139 0.000 1.175 97 A CA 0.870 52.940 52.037 0.055 0.000 0.627 97 A CB -0.349 18.654 19.000 0.006 0.000 0.815 97 A HN 0.210 nan 8.150 nan 0.000 0.443 98 L N -0.085 121.244 121.223 0.176 0.000 2.109 98 L HA -0.019 4.322 4.340 0.001 0.000 0.207 98 L C 2.444 179.465 176.870 0.252 0.000 1.086 98 L CA 2.397 57.364 54.840 0.212 0.000 0.760 98 L CB -0.692 41.511 42.059 0.240 0.000 0.910 98 L HN 0.282 nan 8.230 nan 0.000 0.437 99 S N 0.144 115.990 115.700 0.245 0.000 2.368 99 S HA -0.168 4.302 4.470 0.001 0.000 0.225 99 S C 2.133 176.844 174.600 0.184 0.000 1.030 99 S CA 1.108 59.454 58.200 0.243 0.000 0.999 99 S CB -0.689 62.599 63.200 0.146 0.000 0.844 99 S HN 0.650 nan 8.310 nan 0.000 0.459 100 A N 1.356 124.258 122.820 0.137 0.000 1.908 100 A HA -0.111 4.209 4.320 0.001 0.000 0.218 100 A C 1.905 179.558 177.584 0.116 0.000 1.181 100 A CA 1.641 53.741 52.037 0.105 0.000 0.627 100 A CB -0.925 18.125 19.000 0.083 0.000 0.818 100 A HN 0.505 nan 8.150 nan 0.000 0.445 101 F N -0.898 119.042 119.950 -0.016 0.000 2.095 101 F HA -0.187 4.340 4.527 0.001 0.000 0.298 101 F C 2.012 177.744 175.800 -0.112 0.000 1.104 101 F CA 1.643 59.574 58.000 -0.114 0.000 1.232 101 F CB -0.643 38.196 39.000 -0.269 0.000 0.987 101 F HN 0.402 nan 8.300 nan 0.000 0.475 102 W N 0.348 121.515 121.300 -0.222 0.000 2.358 102 W HA -0.167 4.493 4.660 0.001 0.000 0.303 102 W C 2.841 179.193 176.519 -0.279 0.000 1.208 102 W CA 1.262 58.388 57.345 -0.365 0.000 1.274 102 W CB -0.743 28.652 29.460 -0.108 0.000 1.138 102 W HN -0.114 nan 8.180 nan 0.000 0.515 103 S N 0.130 115.886 115.700 0.093 0.000 2.374 103 S HA -0.258 4.212 4.470 0.001 0.000 0.227 103 S C 1.931 176.512 174.600 -0.032 0.000 1.037 103 S CA 1.896 60.116 58.200 0.033 0.000 1.024 103 S CB -0.852 62.373 63.200 0.042 0.000 0.861 103 S HN 0.382 nan 8.310 nan 0.000 0.456 104 S N 0.435 116.081 115.700 -0.090 0.000 2.447 104 S HA 0.042 4.513 4.470 0.001 0.000 0.233 104 S C 1.526 176.045 174.600 -0.135 0.000 1.006 104 S CA 0.691 58.837 58.200 -0.090 0.000 0.957 104 S CB -0.193 62.970 63.200 -0.062 0.000 0.773 104 S HN 0.283 nan 8.310 nan 0.000 0.507 105 V N 1.201 120.966 119.914 -0.248 0.000 3.660 105 V HA 0.183 4.303 4.120 0.001 0.000 0.276 105 V C 2.414 178.469 176.094 -0.064 0.000 1.317 105 V CA 0.942 63.107 62.300 -0.224 0.000 1.097 105 V CB 0.209 31.706 31.823 -0.543 0.000 0.863 105 V HN 0.456 nan 8.190 nan 0.000 0.438 106 E N 1.404 121.594 120.200 -0.018 0.000 2.077 106 E HA -0.123 4.228 4.350 0.001 0.000 0.193 106 E C 2.200 178.827 176.600 0.045 0.000 0.989 106 E CA 1.743 58.176 56.400 0.055 0.000 0.800 106 E CB -0.595 29.146 29.700 0.069 0.000 0.746 106 E HN 0.450 nan 8.360 nan 0.000 0.452 107 G N 0.722 109.534 108.800 0.020 0.000 2.514 107 G HA2 -0.331 3.630 3.960 0.001 0.000 0.217 107 G HA3 -0.331 3.630 3.960 0.001 0.000 0.217 107 G C 1.309 176.219 174.900 0.016 0.000 1.198 107 G CA 1.115 46.225 45.100 0.017 0.000 0.780 107 G HN 0.288 nan 8.290 nan 0.000 0.565 108 D N 0.143 120.550 120.400 0.012 0.000 2.133 108 D HA -0.135 4.505 4.640 0.001 0.000 0.192 108 D C 2.385 178.703 176.300 0.030 0.000 1.001 108 D CA 0.800 54.811 54.000 0.018 0.000 0.844 108 D CB -0.468 40.341 40.800 0.015 0.000 0.944 108 D HN 0.182 nan 8.370 nan 0.000 0.447 109 L N 1.007 122.255 121.223 0.041 0.000 1.989 109 L HA -0.212 4.128 4.340 0.001 0.000 0.211 109 L C 2.161 179.030 176.870 -0.001 0.000 1.071 109 L CA 1.838 56.709 54.840 0.052 0.000 0.749 109 L CB -0.804 41.302 42.059 0.079 0.000 0.890 109 L HN 0.059 nan 8.230 nan 0.000 0.431 110 Q N -0.610 119.196 119.800 0.009 0.000 2.187 110 Q HA -0.115 4.225 4.340 0.001 0.000 0.199 110 Q C 0.934 176.929 176.000 -0.010 0.000 0.957 110 Q CA 0.643 56.443 55.803 -0.004 0.000 0.857 110 Q CB -0.098 28.657 28.738 0.028 0.000 0.929 110 Q HN 0.690 nan 8.270 nan 0.000 0.453 114 A N 0.097 122.904 122.820 -0.021 0.000 1.903 114 A HA 0.339 4.660 4.320 0.001 0.000 0.213 114 A C 1.989 179.566 177.584 -0.012 0.000 1.185 114 A CA 1.748 53.776 52.037 -0.014 0.000 0.628 114 A CB -0.823 18.171 19.000 -0.009 0.000 0.830 114 A HN 0.761 nan 8.150 nan 0.000 0.446 115 V N 0.524 120.431 119.914 -0.011 0.000 2.252 115 V HA -0.329 3.791 4.120 0.001 0.000 0.249 115 V C 2.615 178.703 176.094 -0.011 0.000 1.056 115 V CA 2.326 64.621 62.300 -0.008 0.000 1.022 115 V CB -0.875 30.946 31.823 -0.004 0.000 0.641 115 V HN 0.585 nan 8.190 nan 0.000 0.445 116 L N -0.183 121.029 121.223 -0.017 0.000 2.042 116 L HA -0.202 4.139 4.340 0.001 0.000 0.210 116 L C 2.710 179.569 176.870 -0.018 0.000 1.076 116 L CA 1.705 56.533 54.840 -0.020 0.000 0.749 116 L CB -0.831 41.210 42.059 -0.031 0.000 0.893 116 L HN 0.379 nan 8.230 nan 0.000 0.432 117 A N -0.173 122.636 122.820 -0.019 0.000 1.908 117 A HA -0.312 4.009 4.320 0.001 0.000 0.218 117 A C 1.994 179.570 177.584 -0.012 0.000 1.181 117 A CA 2.341 54.368 52.037 -0.016 0.000 0.627 117 A CB -0.703 18.287 19.000 -0.016 0.000 0.818 117 A HN 0.484 nan 8.150 nan 0.000 0.445 118 D N -1.537 118.857 120.400 -0.010 0.000 2.194 118 D HA -0.033 4.608 4.640 0.001 0.000 0.204 118 D C -0.299 175.998 176.300 -0.006 0.000 0.964 118 D CA 1.140 55.136 54.000 -0.007 0.000 0.846 118 D CB 0.189 40.985 40.800 -0.005 0.000 0.962 118 D HN 0.305 nan 8.370 nan 0.000 0.490 119 D N -1.628 118.768 120.400 -0.007 0.000 2.312 119 D HA 0.134 4.775 4.640 0.001 0.000 0.229 119 D C -2.498 173.798 176.300 -0.006 0.000 1.337 119 D CA -1.227 52.770 54.000 -0.005 0.000 0.964 119 D CB 1.505 42.303 40.800 -0.003 0.000 1.456 119 D HN -0.090 nan 8.370 nan 0.000 0.547 120 P HA 0.260 nan 4.420 nan 0.000 0.275 120 P C 1.379 178.675 177.300 -0.006 0.000 1.310 120 P CA -0.011 63.084 63.100 -0.009 0.000 0.904 120 P CB 0.751 32.444 31.700 -0.012 0.000 1.381 121 G N 0.985 109.782 108.800 -0.004 0.000 2.586 121 G HA2 -0.139 3.822 3.960 0.001 0.000 0.215 121 G HA3 -0.139 3.822 3.960 0.001 0.000 0.215 121 G C 1.401 176.302 174.900 0.001 0.000 1.128 121 G CA 0.653 45.752 45.100 -0.002 0.000 0.774 121 G HN 0.329 nan 8.290 nan 0.000 0.543 122 A N 1.320 124.140 122.820 0.001 0.000 2.209 122 A HA 0.052 4.373 4.320 0.001 0.000 0.212 122 A C 2.350 179.937 177.584 0.006 0.000 1.158 122 A CA 1.214 53.253 52.037 0.004 0.000 0.742 122 A CB -0.336 18.665 19.000 0.002 0.000 0.790 122 A HN 0.535 nan 8.150 nan 0.000 0.472 123 R N -0.264 120.238 120.500 0.003 0.000 2.103 123 R HA -0.136 4.204 4.340 0.001 0.000 0.242 123 R C 2.036 178.345 176.300 0.015 0.000 1.142 123 R CA 1.916 58.019 56.100 0.005 0.000 0.960 123 R CB -1.371 28.928 30.300 -0.002 0.000 0.858 123 R HN 0.271 nan 8.270 nan 0.000 0.439 124 G N 1.198 110.006 108.800 0.014 0.000 2.476 124 G HA2 -0.375 3.586 3.960 0.001 0.000 0.218 124 G HA3 -0.375 3.586 3.960 0.001 0.000 0.218 124 G C 1.684 176.599 174.900 0.024 0.000 1.164 124 G CA 1.367 46.479 45.100 0.019 0.000 0.768 124 G HN 0.587 nan 8.290 nan 0.000 0.560 125 S N 0.289 116.001 115.700 0.021 0.000 2.428 125 S HA 0.124 4.595 4.470 0.001 0.000 0.230 125 S C 2.304 176.923 174.600 0.031 0.000 1.014 125 S CA 0.757 58.971 58.200 0.023 0.000 0.957 125 S CB -0.235 62.976 63.200 0.018 0.000 0.784 125 S HN 0.295 nan 8.310 nan 0.000 0.499 126 L N 1.157 122.399 121.223 0.032 0.000 2.056 126 L HA -0.015 4.325 4.340 0.001 0.000 0.207 126 L C 2.621 179.529 176.870 0.063 0.000 1.078 126 L CA 0.798 55.664 54.840 0.043 0.000 0.749 126 L CB -0.693 41.387 42.059 0.035 0.000 0.901 126 L HN 0.215 nan 8.230 nan 0.000 0.433 127 V N -0.229 119.723 119.914 0.063 0.000 2.469 127 V HA -0.252 3.869 4.120 0.001 0.000 0.251 127 V C 2.544 178.681 176.094 0.071 0.000 1.064 127 V CA 1.527 63.876 62.300 0.081 0.000 1.066 127 V CB -0.544 31.323 31.823 0.074 0.000 0.667 127 V HN 0.447 nan 8.190 nan 0.000 0.461 128 E N 0.319 120.551 120.200 0.053 0.000 2.058 128 E HA -0.272 4.079 4.350 0.001 0.000 0.194 128 E C 2.346 178.975 176.600 0.048 0.000 0.997 128 E CA 1.574 58.001 56.400 0.045 0.000 0.801 128 E CB -0.341 29.380 29.700 0.035 0.000 0.746 128 E HN 0.458 nan 8.360 nan 0.000 0.450 129 R N 0.954 121.484 120.500 0.050 0.000 2.092 129 R HA -0.005 4.336 4.340 0.001 0.000 0.231 129 R C 2.344 178.679 176.300 0.059 0.000 1.119 129 R CA 0.789 56.919 56.100 0.050 0.000 0.970 129 R CB -0.506 29.823 30.300 0.047 0.000 0.864 129 R HN 0.154 nan 8.270 nan 0.000 0.440 130 I N -0.524 120.093 120.570 0.079 0.000 2.179 130 I HA -0.247 3.924 4.170 0.001 0.000 0.242 130 I C 1.994 178.143 176.117 0.053 0.000 1.088 130 I CA 1.074 62.425 61.300 0.085 0.000 1.357 130 I CB -0.245 37.857 38.000 0.169 0.000 1.051 130 I HN -0.032 nan 8.210 nan 0.000 0.409 131 V N 0.765 120.718 119.914 0.065 0.000 2.358 131 V HA -0.290 3.830 4.120 0.001 0.000 0.246 131 V C 2.495 178.613 176.094 0.040 0.000 1.047 131 V CA 2.134 64.466 62.300 0.055 0.000 1.035 131 V CB -0.675 31.185 31.823 0.062 0.000 0.658 131 V HN 0.507 nan 8.190 nan 0.000 0.452 132 E N 0.300 120.524 120.200 0.040 0.000 2.070 132 E HA -0.248 4.103 4.350 0.001 0.000 0.197 132 E C 2.204 178.826 176.600 0.037 0.000 1.004 132 E CA 1.774 58.194 56.400 0.033 0.000 0.805 132 E CB -0.202 29.518 29.700 0.033 0.000 0.744 132 E HN 0.575 nan 8.360 nan 0.000 0.451 133 L N 0.366 121.617 121.223 0.047 0.000 2.017 133 L HA -0.165 4.175 4.340 0.001 0.000 0.208 133 L C 2.778 179.684 176.870 0.061 0.000 1.073 133 L CA 1.105 55.989 54.840 0.075 0.000 0.745 133 L CB -0.622 41.491 42.059 0.090 0.000 0.894 133 L HN 0.260 nan 8.230 nan 0.000 0.432 134 A N -0.214 122.615 122.820 0.015 0.000 1.883 134 A HA -0.165 4.156 4.320 0.001 0.000 0.217 134 A C 2.287 179.875 177.584 0.008 0.000 1.186 134 A CA 2.046 54.065 52.037 -0.030 0.000 0.624 134 A CB -0.870 18.104 19.000 -0.043 0.000 0.822 134 A HN 0.221 nan 8.150 nan 0.000 0.444 135 V N -0.120 119.803 119.914 0.014 0.000 2.548 135 V HA -0.231 3.890 4.120 0.001 0.000 0.249 135 V C 2.604 178.688 176.094 -0.017 0.000 1.055 135 V CA 1.905 64.208 62.300 0.005 0.000 1.065 135 V CB -0.726 31.102 31.823 0.008 0.000 0.681 135 V HN 0.702 nan 8.190 nan 0.000 0.462 136 Q N -0.512 119.286 119.800 -0.004 0.000 2.084 136 Q HA -0.269 4.071 4.340 0.001 0.000 0.202 136 Q C 2.246 178.206 176.000 -0.066 0.000 0.978 136 Q CA 2.318 58.110 55.803 -0.017 0.000 0.844 136 Q CB -0.256 28.493 28.738 0.018 0.000 0.898 136 Q HN 0.779 nan 8.270 nan 0.000 0.426 137 Y N 0.525 120.688 120.300 -0.229 0.000 2.097 137 Y HA -0.276 4.274 4.550 0.001 0.000 0.282 137 Y C 2.002 177.721 175.900 -0.302 0.000 1.152 137 Y CA 1.947 59.789 58.100 -0.430 0.000 1.136 137 Y CB -0.578 37.338 38.460 -0.905 0.000 0.975 137 Y HN -0.075 nan 8.280 nan 0.000 0.498 138 V N 1.022 120.751 119.914 -0.309 0.000 2.343 138 V HA -0.350 3.770 4.120 0.001 0.000 0.247 138 V C 2.341 178.260 176.094 -0.291 0.000 1.051 138 V CA 2.344 64.438 62.300 -0.342 0.000 1.036 138 V CB -0.876 30.892 31.823 -0.092 0.000 0.654 138 V HN 0.494 nan 8.190 nan 0.000 0.451 139 Q N -0.510 119.178 119.800 -0.187 0.000 2.061 139 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 139 Q C 2.379 178.281 176.000 -0.163 0.000 0.984 139 Q CA 2.005 57.723 55.803 -0.141 0.000 0.846 139 Q CB -0.408 28.277 28.738 -0.088 0.000 0.902 139 Q HN 0.539 nan 8.270 nan 0.000 0.421 140 V N 1.336 121.137 119.914 -0.189 0.000 2.252 140 V HA -0.335 3.785 4.120 0.001 0.000 0.249 140 V C 2.374 178.334 176.094 -0.224 0.000 1.056 140 V CA 1.939 64.130 62.300 -0.182 0.000 1.022 140 V CB -0.683 31.037 31.823 -0.172 0.000 0.641 140 V HN 0.428 nan 8.190 nan 0.000 0.445 141 Q N -0.520 119.055 119.800 -0.374 0.000 2.096 141 Q HA -0.160 4.180 4.340 0.001 0.000 0.204 141 Q C 2.219 178.101 176.000 -0.197 0.000 0.982 141 Q CA 1.596 57.200 55.803 -0.331 0.000 0.850 141 Q CB -0.369 28.059 28.738 -0.518 0.000 0.901 141 Q HN 0.571 nan 8.270 nan 0.000 0.422 142 L N -0.127 120.983 121.223 -0.187 0.000 2.478 142 L HA -0.061 4.280 4.340 0.001 0.000 0.223 142 L C 1.774 178.579 176.870 -0.109 0.000 1.140 142 L CA 0.684 55.444 54.840 -0.134 0.000 0.842 142 L CB -0.091 41.894 42.059 -0.124 0.000 0.953 142 L HN 0.193 nan 8.230 nan 0.000 0.452 143 T N -1.632 112.859 114.554 -0.105 0.000 3.499 143 T HA 0.006 4.357 4.350 0.001 0.000 0.227 143 T C 1.552 176.209 174.700 -0.072 0.000 0.946 143 T CA 0.036 62.087 62.100 -0.082 0.000 1.368 143 T CB 0.075 68.899 68.868 -0.073 0.000 1.227 143 T HN 0.129 nan 8.240 nan 0.000 0.398 144 E N 1.316 121.478 120.200 -0.063 0.000 2.110 144 E HA -0.017 4.333 4.350 0.001 0.000 0.193 144 E C 1.249 177.840 176.600 -0.015 0.000 0.988 144 E CA 0.814 57.191 56.400 -0.037 0.000 0.804 144 E CB 0.049 29.734 29.700 -0.025 0.000 0.745 144 E HN 0.234 nan 8.360 nan 0.000 0.458 145 R N 0.493 120.985 120.500 -0.015 0.000 2.767 145 R HA 0.231 4.572 4.340 0.001 0.000 0.377 145 R C 1.331 177.620 176.300 -0.018 0.000 1.151 145 R CA -0.168 55.985 56.100 0.088 0.000 1.046 145 R CB 0.431 30.800 30.300 0.115 0.000 1.404 145 R HN 0.009 nan 8.270 nan 0.000 0.580 146 R N 1.533 121.979 120.500 -0.089 0.000 2.062 146 R HA -0.078 4.263 4.340 0.001 0.000 0.229 146 R C 1.138 177.366 176.300 -0.120 0.000 1.128 146 R CA 1.424 57.464 56.100 -0.100 0.000 0.960 146 R CB 0.240 30.480 30.300 -0.100 0.000 0.855 146 R HN 0.268 nan 8.270 nan 0.000 0.432 147 E N -0.413 119.668 120.200 -0.198 0.000 2.118 147 E HA -0.235 4.115 4.350 0.001 0.000 0.195 147 E C 1.878 178.352 176.600 -0.211 0.000 0.992 147 E CA 1.804 58.068 56.400 -0.227 0.000 0.804 147 E CB -0.229 29.300 29.700 -0.285 0.000 0.741 147 E HN 0.656 nan 8.360 nan 0.000 0.458 148 H N 0.481 119.531 119.070 -0.034 0.000 2.353 148 H HA -0.055 4.501 4.556 0.001 0.000 0.300 148 H C 2.266 177.569 175.328 -0.041 0.000 1.090 148 H CA 0.912 56.940 56.048 -0.034 0.000 1.327 148 H CB -0.016 29.718 29.762 -0.047 0.000 1.383 148 H HN 0.048 nan 8.280 nan 0.000 0.508 149 L N 0.168 121.419 121.223 0.046 0.000 2.056 149 L HA -0.171 4.170 4.340 0.001 0.000 0.207 149 L C 2.199 179.076 176.870 0.013 0.000 1.078 149 L CA 0.841 55.672 54.840 -0.014 0.000 0.749 149 L CB -0.252 41.774 42.059 -0.055 0.000 0.901 149 L HN 0.319 nan 8.230 nan 0.000 0.433 150 L N -0.723 120.500 121.223 0.000 0.000 2.083 150 L HA -0.217 4.124 4.340 0.001 0.000 0.209 150 L C 2.803 179.712 176.870 0.066 0.000 1.083 150 L CA 1.160 56.007 54.840 0.011 0.000 0.752 150 L CB -0.539 41.504 42.059 -0.027 0.000 0.899 150 L HN 0.258 nan 8.230 nan 0.000 0.433 151 A N -0.280 122.594 122.820 0.091 0.000 1.902 151 A HA -0.278 4.042 4.320 0.001 0.000 0.217 151 A C 2.230 180.033 177.584 0.365 0.000 1.181 151 A CA 2.018 54.169 52.037 0.189 0.000 0.623 151 A CB -0.472 18.626 19.000 0.163 0.000 0.818 151 A HN 0.517 nan 8.150 nan 0.000 0.443 152 E N -0.934 119.427 120.200 0.267 0.000 2.046 152 E HA -0.252 4.099 4.350 0.001 0.000 0.190 152 E C 2.162 179.026 176.600 0.439 0.000 0.982 152 E CA 1.308 57.924 56.400 0.361 0.000 0.800 152 E CB -0.198 29.564 29.700 0.102 0.000 0.756 152 E HN 0.555 nan 8.360 nan 0.000 0.449 153 Q N 0.414 120.359 119.800 0.241 0.000 2.226 153 Q HA -0.058 4.283 4.340 0.001 0.000 0.204 153 Q C 1.716 177.815 176.000 0.165 0.000 0.975 153 Q CA 1.567 57.491 55.803 0.202 0.000 0.866 153 Q CB -0.339 28.491 28.738 0.152 0.000 0.915 153 Q HN 0.372 nan 8.270 nan 0.000 0.440 154 A N -1.182 121.709 122.820 0.119 0.000 2.216 154 A HA -0.047 4.273 4.320 0.001 0.000 0.214 154 A C 0.876 178.313 177.584 -0.245 0.000 1.160 154 A CA 0.638 52.631 52.037 -0.074 0.000 0.725 154 A CB -0.478 18.419 19.000 -0.171 0.000 0.784 154 A HN 0.440 nan 8.150 nan 0.000 0.472 155 F N -0.711 119.237 119.950 -0.003 0.000 2.653 155 F HA 0.155 4.682 4.527 0.001 0.000 0.304 155 F C 1.949 177.642 175.800 -0.178 0.000 1.092 155 F CA 0.070 57.959 58.000 -0.185 0.000 1.279 155 F CB 0.111 38.815 39.000 -0.493 0.000 1.044 155 F HN 0.320 nan 8.300 nan 0.000 0.564 156 R N 0.662 121.218 120.500 0.094 0.000 2.119 156 R HA -0.258 4.083 4.340 0.001 0.000 0.246 156 R C 1.918 178.218 176.300 0.001 0.000 1.146 156 R CA 2.166 58.307 56.100 0.067 0.000 0.962 156 R CB -0.625 29.712 30.300 0.061 0.000 0.863 156 R HN 0.346 nan 8.270 nan 0.000 0.442 157 Q N -0.271 119.511 119.800 -0.029 0.000 2.259 157 Q HA -0.055 4.286 4.340 0.001 0.000 0.201 157 Q C 1.568 177.535 176.000 -0.056 0.000 0.938 157 Q CA 0.775 56.553 55.803 -0.042 0.000 0.872 157 Q CB 0.226 28.936 28.738 -0.045 0.000 0.971 157 Q HN 0.303 nan 8.270 nan 0.000 0.494 158 E N 1.132 121.289 120.200 -0.073 0.000 2.070 158 E HA -0.150 4.201 4.350 0.001 0.000 0.197 158 E C 1.674 178.214 176.600 -0.100 0.000 1.004 158 E CA 1.679 58.035 56.400 -0.075 0.000 0.805 158 E CB -0.361 29.308 29.700 -0.052 0.000 0.744 158 E HN 0.424 nan 8.360 nan 0.000 0.451 159 A N 0.029 122.742 122.820 -0.179 0.000 2.121 159 A HA -0.076 4.245 4.320 0.001 0.000 0.218 159 A C 2.116 179.652 177.584 -0.080 0.000 1.154 159 A CA 0.791 52.684 52.037 -0.241 0.000 0.679 159 A CB -0.471 18.262 19.000 -0.446 0.000 0.795 159 A HN 0.266 nan 8.150 nan 0.000 0.458 160 L N -1.014 120.180 121.223 -0.049 0.000 2.376 160 L HA 0.018 4.358 4.340 0.001 0.000 0.219 160 L C 1.490 178.349 176.870 -0.018 0.000 1.133 160 L CA 0.526 55.354 54.840 -0.019 0.000 0.816 160 L CB -0.319 41.730 42.059 -0.016 0.000 0.933 160 L HN 0.350 nan 8.230 nan 0.000 0.449 161 L N -0.494 120.712 121.223 -0.028 0.000 2.653 161 L HA 0.179 4.520 4.340 0.001 0.000 0.231 161 L C 0.142 177.004 176.870 -0.013 0.000 1.153 161 L CA 0.007 54.836 54.840 -0.019 0.000 0.933 161 L CB -0.125 41.920 42.059 -0.023 0.000 1.175 161 L HN 0.211 nan 8.230 nan 0.000 0.473 162 N N -0.418 118.275 118.700 -0.012 0.000 2.425 162 N HA 0.234 4.974 4.740 0.001 0.000 0.289 162 N C -2.401 173.115 175.510 0.010 0.000 1.074 162 N CA -1.299 51.750 53.050 -0.002 0.000 0.905 162 N CB 2.585 41.067 38.487 -0.010 0.000 1.586 162 N HN -0.332 nan 8.380 nan 0.000 0.490 163 P HA 0.074 nan 4.420 nan 0.000 0.220 163 P C 1.082 178.403 177.300 0.035 0.000 1.152 163 P CA 0.898 64.012 63.100 0.024 0.000 0.812 163 P CB 0.686 32.398 31.700 0.020 0.000 0.792 164 R N -0.120 120.401 120.500 0.035 0.000 2.171 164 R HA -0.159 4.182 4.340 0.001 0.000 0.232 164 R C 2.310 178.654 176.300 0.073 0.000 1.116 164 R CA 1.663 57.792 56.100 0.047 0.000 0.901 164 R CB -1.584 28.742 30.300 0.043 0.000 0.850 164 R HN 0.148 nan 8.270 nan 0.000 0.431 165 L N 0.237 121.500 121.223 0.067 0.000 2.129 165 L HA -0.248 4.092 4.340 0.001 0.000 0.212 165 L C 2.655 179.625 176.870 0.166 0.000 1.087 165 L CA 1.486 56.394 54.840 0.112 0.000 0.757 165 L CB -0.501 41.513 42.059 -0.076 0.000 0.896 165 L HN 0.261 nan 8.230 nan 0.000 0.434 166 R N 0.103 120.657 120.500 0.090 0.000 2.096 166 R HA -0.191 4.150 4.340 0.001 0.000 0.240 166 R C 2.272 178.637 176.300 0.108 0.000 1.139 166 R CA 1.682 57.836 56.100 0.090 0.000 0.952 166 R CB -0.180 30.151 30.300 0.051 0.000 0.854 166 R HN 0.424 nan 8.270 nan 0.000 0.436 167 E N 0.228 120.480 120.200 0.087 0.000 2.058 167 E HA -0.221 4.130 4.350 0.001 0.000 0.194 167 E C 2.054 178.699 176.600 0.075 0.000 0.997 167 E CA 1.264 57.706 56.400 0.069 0.000 0.801 167 E CB -0.160 29.569 29.700 0.048 0.000 0.746 167 E HN 0.340 nan 8.360 nan 0.000 0.450 168 L N 0.563 121.843 121.223 0.095 0.000 2.131 168 L HA -0.150 4.191 4.340 0.001 0.000 0.210 168 L C 2.534 179.433 176.870 0.048 0.000 1.092 168 L CA 0.865 55.716 54.840 0.018 0.000 0.759 168 L CB -0.414 41.617 42.059 -0.047 0.000 0.903 168 L HN 0.107 nan 8.230 nan 0.000 0.435 169 A N -0.487 122.512 122.820 0.299 0.000 2.067 169 A HA -0.245 4.076 4.320 0.001 0.000 0.219 169 A C 1.949 179.649 177.584 0.194 0.000 1.158 169 A CA 1.903 54.158 52.037 0.363 0.000 0.661 169 A CB -0.410 18.777 19.000 0.311 0.000 0.801 169 A HN 0.412 nan 8.150 nan 0.000 0.452 170 D N -0.749 119.729 120.400 0.130 0.000 2.348 170 D HA 0.230 4.871 4.640 0.001 0.000 0.211 170 D C 1.851 178.204 176.300 0.089 0.000 0.998 170 D CA 0.900 54.959 54.000 0.099 0.000 0.873 170 D CB -0.062 40.782 40.800 0.073 0.000 0.925 170 D HN 0.283 nan 8.370 nan 0.000 0.524 171 A N -0.268 122.598 122.820 0.076 0.000 1.877 171 A HA -0.215 4.106 4.320 0.001 0.000 0.216 171 A C 2.111 179.766 177.584 0.117 0.000 1.186 171 A CA 1.905 53.980 52.037 0.065 0.000 0.620 171 A CB -1.055 17.953 19.000 0.014 0.000 0.822 171 A HN 0.432 nan 8.150 nan 0.000 0.443 172 H N -0.501 118.595 119.070 0.042 0.000 2.267 172 H HA -0.187 4.370 4.556 0.001 0.000 0.297 172 H C 2.253 177.641 175.328 0.100 0.000 1.080 172 H CA 2.257 58.349 56.048 0.073 0.000 1.278 172 H CB -0.242 29.565 29.762 0.075 0.000 1.365 172 H HN 0.454 nan 8.280 nan 0.000 0.489 173 Q N 1.119 120.962 119.800 0.072 0.000 2.082 173 Q HA -0.285 4.056 4.340 0.001 0.000 0.211 173 Q C 2.545 178.558 176.000 0.021 0.000 1.002 173 Q CA 2.411 58.230 55.803 0.027 0.000 0.868 173 Q CB -0.489 28.293 28.738 0.074 0.000 0.931 173 Q HN 0.600 nan 8.270 nan 0.000 0.414 174 R N -0.330 120.195 120.500 0.040 0.000 2.081 174 R HA -0.109 4.232 4.340 0.001 0.000 0.235 174 R C 2.242 178.561 176.300 0.032 0.000 1.131 174 R CA 1.452 57.572 56.100 0.034 0.000 0.960 174 R CB -0.142 30.179 30.300 0.035 0.000 0.856 174 R HN 0.322 nan 8.270 nan 0.000 0.436 175 I N 1.006 121.606 120.570 0.050 0.000 2.584 175 I HA -0.156 4.015 4.170 0.001 0.000 0.255 175 I C 2.389 178.600 176.117 0.157 0.000 1.145 175 I CA 0.567 61.919 61.300 0.086 0.000 1.462 175 I CB -0.800 37.285 38.000 0.141 0.000 1.102 175 I HN 0.248 nan 8.210 nan 0.000 0.433 176 L N 0.960 122.253 121.223 0.117 0.000 2.012 176 L HA -0.255 4.086 4.340 0.001 0.000 0.210 176 L C 2.818 179.805 176.870 0.195 0.000 1.073 176 L CA 2.122 57.093 54.840 0.217 0.000 0.748 176 L CB -0.252 41.800 42.059 -0.012 0.000 0.891 176 L HN 0.347 nan 8.230 nan 0.000 0.431 177 S N -1.138 114.611 115.700 0.081 0.000 2.425 177 S HA -0.116 4.355 4.470 0.001 0.000 0.225 177 S C 1.893 176.496 174.600 0.004 0.000 1.024 177 S CA 0.307 58.550 58.200 0.072 0.000 0.951 177 S CB -0.431 62.807 63.200 0.062 0.000 0.796 177 S HN 0.188 nan 8.310 nan 0.000 0.498 178 L N 2.689 123.884 121.223 -0.047 0.000 2.046 178 L HA 0.178 4.519 4.340 0.001 0.000 0.208 178 L C 2.625 179.326 176.870 -0.282 0.000 1.077 178 L CA 1.838 56.610 54.840 -0.114 0.000 0.747 178 L CB -1.427 40.573 42.059 -0.097 0.000 0.896 178 L HN 0.462 nan 8.230 nan 0.000 0.432 179 G N -1.461 107.005 108.800 -0.557 0.000 2.442 179 G HA2 -0.259 3.702 3.960 0.001 0.000 0.219 179 G HA3 -0.259 3.702 3.960 0.001 0.000 0.219 179 G C 1.596 175.821 174.900 -1.124 0.000 1.141 179 G CA 0.806 45.072 45.100 -1.390 0.000 0.763 179 G HN 0.559 nan 8.290 nan 0.000 0.554 180 A N 0.057 122.598 122.820 -0.465 0.000 1.968 180 A HA 0.190 4.510 4.320 0.001 0.000 0.217 180 A C 2.576 180.269 177.584 0.182 0.000 1.169 180 A CA 1.515 53.546 52.037 -0.010 0.000 0.638 180 A CB -0.409 18.764 19.000 0.288 0.000 0.812 180 A HN 0.241 nan 8.150 nan 0.000 0.446 181 V N -0.141 119.842 119.914 0.115 0.000 2.255 181 V HA -0.334 3.787 4.120 0.001 0.000 0.247 181 V C 2.514 178.678 176.094 0.117 0.000 1.051 181 V CA 2.611 65.001 62.300 0.150 0.000 1.018 181 V CB -1.130 30.732 31.823 0.066 0.000 0.641 181 V HN 0.840 nan 8.190 nan 0.000 0.445 182 H N -0.143 118.873 119.070 -0.091 0.000 2.321 182 H HA -0.229 4.328 4.556 0.001 0.000 0.300 182 H C 1.962 177.250 175.328 -0.067 0.000 1.087 182 H CA 2.183 58.169 56.048 -0.102 0.000 1.319 182 H CB -0.506 29.142 29.762 -0.191 0.000 1.379 182 H HN 0.370 nan 8.280 nan 0.000 0.501 183 F N 0.307 120.036 119.950 -0.368 0.000 2.043 183 F HA -0.262 4.266 4.527 0.001 0.000 0.297 183 F C 1.807 177.416 175.800 -0.318 0.000 1.118 183 F CA 1.868 59.631 58.000 -0.395 0.000 1.202 183 F CB -1.014 37.772 39.000 -0.356 0.000 0.965 183 F HN 0.166 nan 8.300 nan 0.000 0.482 184 F N 0.529 120.281 119.950 -0.330 0.000 2.216 184 F HA -0.149 4.378 4.527 0.001 0.000 0.300 184 F C 2.586 178.225 175.800 -0.267 0.000 1.085 184 F CA 1.515 59.303 58.000 -0.354 0.000 1.326 184 F CB -1.246 37.705 39.000 -0.081 0.000 1.027 184 F HN 0.128 nan 8.300 nan 0.000 0.497 185 Q N 0.707 120.488 119.800 -0.032 0.000 2.084 185 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 185 Q C 2.116 178.037 176.000 -0.131 0.000 0.978 185 Q CA 1.906 57.678 55.803 -0.052 0.000 0.844 185 Q CB -0.645 28.090 28.738 -0.005 0.000 0.898 185 Q HN 0.261 nan 8.270 nan 0.000 0.426 186 V N 0.424 120.187 119.914 -0.252 0.000 2.307 186 V HA -0.207 3.914 4.120 0.001 0.000 0.245 186 V C 2.359 178.317 176.094 -0.227 0.000 1.045 186 V CA 1.502 63.654 62.300 -0.245 0.000 1.024 186 V CB -0.654 30.970 31.823 -0.331 0.000 0.651 186 V HN 0.413 nan 8.190 nan 0.000 0.449 187 L N 0.142 121.160 121.223 -0.342 0.000 2.197 187 L HA -0.183 4.158 4.340 0.001 0.000 0.215 187 L C 1.822 178.603 176.870 -0.148 0.000 1.095 187 L CA 1.695 56.360 54.840 -0.292 0.000 0.764 187 L CB -0.477 41.328 42.059 -0.423 0.000 0.897 187 L HN 0.683 nan 8.230 nan 0.000 0.436 188 G N -1.477 107.256 108.800 -0.113 0.000 2.211 188 G HA2 -0.252 3.708 3.960 0.001 0.000 0.201 188 G HA3 -0.252 3.708 3.960 0.001 0.000 0.201 188 G C 0.431 175.306 174.900 -0.042 0.000 0.997 188 G CA 0.313 45.373 45.100 -0.065 0.000 0.652 188 G HN 0.379 nan 8.290 nan 0.000 0.500 189 S N 0.764 116.451 115.700 -0.022 0.000 2.642 189 S HA 0.364 4.834 4.470 0.001 0.000 0.308 189 S C 1.999 176.578 174.600 -0.034 0.000 1.255 189 S CA 1.095 59.284 58.200 -0.019 0.000 1.057 189 S CB 0.657 63.864 63.200 0.011 0.000 0.785 189 S HN 1.572 nan 8.310 nan 0.000 0.500 190 G N 3.218 111.990 108.800 -0.047 0.000 2.432 190 G HA2 -0.089 3.872 3.960 0.001 0.000 0.219 190 G HA3 -0.089 3.872 3.960 0.001 0.000 0.219 190 G C 0.579 175.456 174.900 -0.038 0.000 1.135 190 G CA 0.515 45.592 45.100 -0.040 0.000 0.767 190 G HN 0.785 nan 8.290 nan 0.000 0.550 191 Q N 0.037 119.803 119.800 -0.057 0.000 3.075 191 Q HA 0.149 4.490 4.340 0.001 0.000 0.318 191 Q C -1.870 174.085 176.000 -0.074 0.000 0.907 191 Q CA -1.639 54.132 55.803 -0.054 0.000 0.882 191 Q CB 2.257 30.962 28.738 -0.054 0.000 1.386 191 Q HN 0.246 nan 8.270 nan 0.000 0.408 192 P HA -0.220 nan 4.420 nan 0.000 0.218 192 P C 0.366 177.689 177.300 0.039 0.000 1.148 192 P CA 1.427 64.544 63.100 0.027 0.000 0.822 192 P CB 0.535 32.285 31.700 0.083 0.000 0.784 193 E N 0.592 120.802 120.200 0.017 0.000 2.031 193 E HA -0.196 4.154 4.350 0.001 0.000 0.193 193 E C 2.252 178.854 176.600 0.004 0.000 0.994 193 E CA 1.281 57.695 56.400 0.024 0.000 0.800 193 E CB -1.310 28.396 29.700 0.011 0.000 0.752 193 E HN 0.246 nan 8.360 nan 0.000 0.447 194 Q N 0.783 120.566 119.800 -0.029 0.000 2.079 194 Q HA -0.113 4.228 4.340 0.001 0.000 0.200 194 Q C 1.750 177.700 176.000 -0.083 0.000 0.974 194 Q CA 1.545 57.324 55.803 -0.040 0.000 0.840 194 Q CB -0.203 28.516 28.738 -0.031 0.000 0.898 194 Q HN 0.264 nan 8.270 nan 0.000 0.430 195 D N 0.154 120.430 120.400 -0.206 0.000 2.104 195 D HA -0.161 4.480 4.640 0.001 0.000 0.194 195 D C 1.735 177.857 176.300 -0.297 0.000 0.994 195 D CA 1.534 55.235 54.000 -0.498 0.000 0.830 195 D CB -0.334 39.663 40.800 -1.338 0.000 0.959 195 D HN 0.292 nan 8.370 nan 0.000 0.452 196 A N 1.384 124.245 122.820 0.068 0.000 1.908 196 A HA -0.207 4.113 4.320 0.001 0.000 0.218 196 A C 2.059 179.761 177.584 0.198 0.000 1.181 196 A CA 1.466 53.742 52.037 0.398 0.000 0.627 196 A CB -0.280 18.904 19.000 0.308 0.000 0.818 196 A HN 0.039 nan 8.150 nan 0.000 0.445 197 K N -0.317 120.129 120.400 0.077 0.000 2.097 197 K HA -0.041 4.279 4.320 0.001 0.000 0.205 197 K C 1.962 178.557 176.600 -0.008 0.000 1.050 197 K CA 1.268 57.576 56.287 0.034 0.000 0.938 197 K CB -0.742 31.763 32.500 0.008 0.000 0.718 197 K HN 0.383 nan 8.250 nan 0.000 0.442 198 V N 1.653 121.520 119.914 -0.078 0.000 2.453 198 V HA -0.197 3.923 4.120 0.001 0.000 0.247 198 V C 2.329 178.329 176.094 -0.158 0.000 1.048 198 V CA 1.131 63.296 62.300 -0.225 0.000 1.049 198 V CB -0.418 31.050 31.823 -0.590 0.000 0.672 198 V HN 0.154 nan 8.190 nan 0.000 0.457 199 L N -0.001 121.238 121.223 0.028 0.000 2.056 199 L HA -0.112 4.228 4.340 0.001 0.000 0.207 199 L C 2.419 179.356 176.870 0.112 0.000 1.078 199 L CA 2.410 57.350 54.840 0.167 0.000 0.749 199 L CB -1.061 41.285 42.059 0.480 0.000 0.901 199 L HN 0.309 nan 8.230 nan 0.000 0.433 200 T N -0.482 114.142 114.554 0.117 0.000 2.635 200 T HA -0.203 4.148 4.350 0.001 0.000 0.267 200 T C 1.956 176.687 174.700 0.053 0.000 1.040 200 T CA 1.845 63.993 62.100 0.080 0.000 1.156 200 T CB -0.464 68.449 68.868 0.075 0.000 0.863 200 T HN 0.471 nan 8.240 nan 0.000 0.430 201 S N 1.189 116.905 115.700 0.027 0.000 2.359 201 S HA -0.098 4.373 4.470 0.001 0.000 0.223 201 S C 2.053 176.667 174.600 0.022 0.000 1.039 201 S CA 1.286 59.495 58.200 0.014 0.000 1.042 201 S CB -0.564 62.622 63.200 -0.023 0.000 0.915 201 S HN 0.425 nan 8.310 nan 0.000 0.439 202 I N 1.267 121.840 120.570 0.006 0.000 2.163 202 I HA -0.192 3.978 4.170 0.001 0.000 0.243 202 I C 2.043 178.197 176.117 0.061 0.000 1.085 202 I CA 1.009 62.325 61.300 0.027 0.000 1.347 202 I CB -0.396 37.619 38.000 0.025 0.000 1.044 202 I HN 0.256 nan 8.210 nan 0.000 0.408 203 I N 0.493 121.106 120.570 0.072 0.000 2.315 203 I HA -0.225 3.946 4.170 0.001 0.000 0.248 203 I C 2.488 178.682 176.117 0.128 0.000 1.117 203 I CA 1.706 63.064 61.300 0.097 0.000 1.404 203 I CB -0.944 37.108 38.000 0.086 0.000 1.071 203 I HN 0.248 nan 8.210 nan 0.000 0.419 204 L N -0.094 121.205 121.223 0.127 0.000 2.141 204 L HA -0.166 4.175 4.340 0.001 0.000 0.209 204 L C 1.662 178.625 176.870 0.156 0.000 1.094 204 L CA 0.527 55.466 54.840 0.164 0.000 0.763 204 L CB -0.534 41.616 42.059 0.152 0.000 0.908 204 L HN 0.279 nan 8.230 nan 0.000 0.437 208 Y N 2.916 123.228 120.300 0.021 0.000 2.128 208 Y HA -0.206 4.345 4.550 0.001 0.000 0.284 208 Y C 2.337 178.238 175.900 0.001 0.000 1.154 208 Y CA 2.179 60.287 58.100 0.013 0.000 1.149 208 Y CB 0.127 38.601 38.460 0.024 0.000 0.976 208 Y HN -0.003 nan 8.280 nan 0.000 0.505 209 Q N -0.303 119.434 119.800 -0.105 0.000 2.079 209 Q HA -0.089 4.252 4.340 0.001 0.000 0.200 209 Q C 2.565 178.464 176.000 -0.167 0.000 0.974 209 Q CA 1.326 57.047 55.803 -0.136 0.000 0.840 209 Q CB -0.985 27.764 28.738 0.018 0.000 0.898 209 Q HN 0.653 nan 8.270 nan 0.000 0.430 210 G N 0.955 109.685 108.800 -0.117 0.000 2.442 210 G HA2 -0.221 3.740 3.960 0.001 0.000 0.219 210 G HA3 -0.221 3.740 3.960 0.001 0.000 0.219 210 G C 1.557 176.365 174.900 -0.154 0.000 1.141 210 G CA 0.483 45.514 45.100 -0.114 0.000 0.763 210 G HN 0.247 nan 8.290 nan 0.000 0.554 211 L N -0.056 121.042 121.223 -0.209 0.000 2.093 211 L HA -0.054 4.286 4.340 0.001 0.000 0.208 211 L C 2.935 179.656 176.870 -0.248 0.000 1.085 211 L CA 0.475 55.184 54.840 -0.218 0.000 0.755 211 L CB -0.237 41.688 42.059 -0.225 0.000 0.904 211 L HN 0.131 nan 8.230 nan 0.000 0.435 212 V N -0.703 118.997 119.914 -0.356 0.000 2.379 212 V HA -0.180 3.941 4.120 0.001 0.000 0.243 212 V C 1.795 177.792 176.094 -0.162 0.000 1.035 212 V CA 1.624 63.754 62.300 -0.283 0.000 1.035 212 V CB -0.306 31.295 31.823 -0.370 0.000 0.673 212 V HN 0.397 nan 8.190 nan 0.000 0.457 213 D N -0.192 120.121 120.400 -0.144 0.000 2.271 213 D HA 0.251 4.892 4.640 0.001 0.000 0.206 213 D C 1.198 177.451 176.300 -0.079 0.000 0.967 213 D CA 1.259 55.206 54.000 -0.089 0.000 0.867 213 D CB 0.205 40.965 40.800 -0.067 0.000 0.960 213 D HN 0.479 nan 8.370 nan 0.000 0.509 214 G N 0.432 109.177 108.800 -0.091 0.000 2.758 214 G HA2 -0.073 3.888 3.960 0.001 0.000 0.686 214 G HA3 -0.073 3.888 3.960 0.001 0.000 0.686 214 G C -0.301 174.561 174.900 -0.063 0.000 1.389 214 G CA -0.365 44.690 45.100 -0.076 0.000 0.845 214 G HN 0.521 nan 8.290 nan 0.000 0.572 215 V N -2.166 117.714 119.914 -0.058 0.000 2.540 215 V HA 0.966 5.087 4.120 0.001 0.000 0.302 215 V C 0.067 176.138 176.094 -0.039 0.000 1.035 215 V CA -0.445 61.827 62.300 -0.047 0.000 0.873 215 V CB 1.615 33.408 31.823 -0.051 0.000 0.992 215 V HN 1.116 nan 8.190 nan 0.000 0.428 216 E N 1.838 122.020 120.200 -0.030 0.000 2.475 216 E HA 0.368 4.719 4.350 0.001 0.000 0.221 216 E C 0.284 176.872 176.600 -0.019 0.000 0.793 216 E CA -0.872 55.514 56.400 -0.024 0.000 0.922 216 E CB 0.993 30.680 29.700 -0.022 0.000 1.778 216 E HN 0.663 nan 8.360 nan 0.000 0.392 217 Q N 0.401 120.192 119.800 -0.014 0.000 2.079 217 Q HA -0.104 4.236 4.340 0.001 0.000 0.200 217 Q C 1.853 177.849 176.000 -0.006 0.000 0.974 217 Q CA 1.264 57.062 55.803 -0.009 0.000 0.840 217 Q CB -0.202 28.532 28.738 -0.007 0.000 0.898 217 Q HN 0.421 nan 8.270 nan 0.000 0.430 218 L N -0.036 121.183 121.223 -0.006 0.000 2.083 218 L HA -0.038 4.303 4.340 0.001 0.000 0.209 218 L C 1.926 178.795 176.870 -0.002 0.000 1.083 218 L CA 2.312 57.150 54.840 -0.003 0.000 0.752 218 L CB -1.253 40.804 42.059 -0.003 0.000 0.899 218 L HN 0.227 nan 8.230 nan 0.000 0.433 219 A N -1.324 121.492 122.820 -0.008 0.000 1.897 219 A HA -0.093 4.228 4.320 0.001 0.000 0.215 219 A C 2.276 179.857 177.584 -0.005 0.000 1.181 219 A CA 1.653 53.685 52.037 -0.008 0.000 0.620 219 A CB -0.987 18.002 19.000 -0.018 0.000 0.821 219 A HN 0.269 nan 8.150 nan 0.000 0.443 220 V N 0.813 120.722 119.914 -0.008 0.000 2.332 220 V HA -0.263 3.858 4.120 0.001 0.000 0.248 220 V C 2.126 178.222 176.094 0.004 0.000 1.055 220 V CA 2.396 64.692 62.300 -0.006 0.000 1.038 220 V CB -0.754 31.062 31.823 -0.011 0.000 0.651 220 V HN 0.503 nan 8.190 nan 0.000 0.450 221 D N -0.564 119.839 120.400 0.005 0.000 2.149 221 D HA -0.067 4.574 4.640 0.001 0.000 0.201 221 D C 1.390 177.701 176.300 0.017 0.000 0.972 221 D CA 0.566 54.572 54.000 0.011 0.000 0.835 221 D CB -0.040 40.766 40.800 0.010 0.000 0.966 221 D HN 0.631 nan 8.370 nan 0.000 0.476 225 A N 1.570 124.417 122.820 0.045 0.000 1.902 225 A HA -0.053 4.268 4.320 0.001 0.000 0.217 225 A C 1.986 179.609 177.584 0.065 0.000 1.181 225 A CA 1.423 53.489 52.037 0.049 0.000 0.623 225 A CB -0.472 18.551 19.000 0.039 0.000 0.818 225 A HN 0.214 nan 8.150 nan 0.000 0.443 226 I N -0.686 119.924 120.570 0.067 0.000 2.202 226 I HA -0.221 3.950 4.170 0.001 0.000 0.242 226 I C 2.426 178.613 176.117 0.117 0.000 1.091 226 I CA 0.957 62.307 61.300 0.083 0.000 1.368 226 I CB -0.320 37.720 38.000 0.068 0.000 1.058 226 I HN 0.270 nan 8.210 nan 0.000 0.410 227 L N 0.328 121.616 121.223 0.109 0.000 1.994 227 L HA -0.222 4.118 4.340 0.001 0.000 0.208 227 L C 2.820 179.789 176.870 0.164 0.000 1.071 227 L CA 1.438 56.364 54.840 0.144 0.000 0.745 227 L CB -0.533 41.592 42.059 0.110 0.000 0.892 227 L HN 0.194 nan 8.230 nan 0.000 0.431 228 R N 0.174 120.746 120.500 0.119 0.000 2.103 228 R HA -0.266 4.075 4.340 0.001 0.000 0.242 228 R C 2.445 178.810 176.300 0.108 0.000 1.142 228 R CA 1.824 57.987 56.100 0.106 0.000 0.960 228 R CB -0.158 30.188 30.300 0.075 0.000 0.858 228 R HN 0.112 nan 8.270 nan 0.000 0.439 229 R N -0.215 120.353 120.500 0.112 0.000 2.083 229 R HA -0.217 4.123 4.340 0.001 0.000 0.237 229 R C 1.981 178.357 176.300 0.127 0.000 1.137 229 R CA 2.094 58.258 56.100 0.105 0.000 0.951 229 R CB -1.185 29.179 30.300 0.107 0.000 0.851 229 R HN 0.410 nan 8.270 nan 0.000 0.434 230 Y N 0.196 120.545 120.300 0.081 0.000 2.220 230 Y HA 0.003 4.554 4.550 0.001 0.000 0.291 230 Y C 1.847 177.824 175.900 0.128 0.000 1.129 230 Y CA 1.701 59.857 58.100 0.092 0.000 1.161 230 Y CB -0.100 38.422 38.460 0.102 0.000 0.997 230 Y HN 0.053 nan 8.280 nan 0.000 0.522 231 L N -0.163 121.163 121.223 0.173 0.000 2.093 231 L HA -0.247 4.094 4.340 0.001 0.000 0.208 231 L C 2.120 179.012 176.870 0.036 0.000 1.085 231 L CA 1.175 56.108 54.840 0.155 0.000 0.755 231 L CB -0.683 41.522 42.059 0.244 0.000 0.904 231 L HN 0.202 nan 8.230 nan 0.000 0.435 232 N N 0.364 119.080 118.700 0.027 0.000 2.036 232 N HA -0.201 4.539 4.740 0.001 0.000 0.195 232 N C 1.918 177.394 175.510 -0.056 0.000 1.037 232 N CA 1.428 54.478 53.050 -0.001 0.000 0.855 232 N CB -0.496 37.999 38.487 0.012 0.000 1.033 232 N HN 0.248 nan 8.380 nan 0.000 0.423 233 L N 0.439 121.592 121.223 -0.116 0.000 2.046 233 L HA -0.091 4.250 4.340 0.001 0.000 0.208 233 L C 0.994 177.742 176.870 -0.203 0.000 1.077 233 L CA 0.481 55.225 54.840 -0.160 0.000 0.747 233 L CB -0.434 41.499 42.059 -0.210 0.000 0.896 233 L HN -0.055 nan 8.230 nan 0.000 0.432 237 L N 0.000 121.209 121.223 -0.023 0.000 2.949 237 L HA 0.000 4.341 4.340 0.001 0.000 0.249 237 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 237 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502