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 1bix_1_A DATA FIRST_RESID 44 DATA SEQUENCE LYEDPPDQKT SPSGKPATLK ICSWNVDGLR AWIKKKGLDW VKEEAPDILC DATA SEQUENCE LQETKCSENK LPAELQELPG LSHQYWSAPS DKEGYSGVGL LSRQCPLKVS DATA SEQUENCE YGIGDEEHDQ EGRVIVAEFD SFVLVTAYVP NAGRGLVRLE YRQRWDEAFR DATA SEQUENCE KFLKGLASRK PLVLCGDLNV AHEEIDLRNP KGNKKNAGFT PQERQGFGEL DATA SEQUENCE LQAVPLADSF RHLYPNTPYA YTFWTYMMNA RSKNVGWRLD YFLLSHSLLP DATA SEQUENCE ALCDSKIRSK ALGSDHCPIT LYLAL 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 44 L HA 0.000 nan 4.340 nan 0.000 0.249 44 L C 0.000 176.941 176.870 0.118 0.000 1.165 44 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 44 L CB 0.000 41.892 42.059 -0.278 0.000 0.961 45 Y N 1.014 121.308 120.300 -0.009 0.000 2.399 45 Y HA 0.662 5.212 4.550 0.002 0.000 0.327 45 Y C -1.164 174.741 175.900 0.008 0.000 1.111 45 Y CA -0.835 57.276 58.100 0.017 0.000 1.047 45 Y CB 1.739 40.204 38.460 0.008 0.000 1.259 45 Y HN 0.306 nan 8.280 nan 0.000 0.434 46 E N 4.443 124.137 120.200 -0.843 0.000 2.279 46 E HA 0.157 4.509 4.350 0.002 0.000 0.252 46 E C -1.684 174.422 176.600 -0.824 0.000 0.894 46 E CA -0.962 55.078 56.400 -0.600 0.000 0.785 46 E CB 1.533 31.059 29.700 -0.290 0.000 1.237 46 E HN 0.553 nan 8.360 nan 0.000 0.418 47 D N 4.222 124.261 120.400 -0.601 0.000 2.493 47 D HA 0.041 4.682 4.640 0.002 0.000 0.240 47 D C -1.859 174.343 176.300 -0.162 0.000 1.142 47 D CA -0.880 52.965 54.000 -0.258 0.000 0.872 47 D CB 0.710 41.563 40.800 0.088 0.000 1.173 47 D HN 0.108 nan 8.370 nan 0.000 0.467 48 P HA 0.202 nan 4.420 nan 0.000 0.273 48 P C -2.596 174.713 177.300 0.015 0.000 1.250 48 P CA -1.124 61.939 63.100 -0.063 0.000 0.793 48 P CB -0.426 31.252 31.700 -0.037 0.000 1.011 49 P HA 0.053 nan 4.420 nan 0.000 0.267 49 P C -0.591 176.744 177.300 0.058 0.000 1.200 49 P CA 0.387 63.509 63.100 0.036 0.000 0.772 49 P CB 0.035 31.744 31.700 0.016 0.000 0.855 50 D N 1.705 122.136 120.400 0.052 0.000 2.450 50 D HA 0.041 4.682 4.640 0.002 0.000 0.247 50 D C 0.329 176.573 176.300 -0.093 0.000 1.162 50 D CA 0.573 54.583 54.000 0.017 0.000 0.879 50 D CB 0.090 40.866 40.800 -0.041 0.000 1.163 50 D HN 0.206 nan 8.370 nan 0.000 0.472 51 Q N 1.842 121.591 119.800 -0.085 0.000 2.303 51 Q HA 0.191 4.532 4.340 0.002 0.000 0.257 51 Q C -0.420 175.429 176.000 -0.252 0.000 0.941 51 Q CA -0.167 55.571 55.803 -0.109 0.000 0.931 51 Q CB 0.824 29.546 28.738 -0.027 0.000 1.215 51 Q HN 0.231 nan 8.270 nan 0.000 0.437 52 K N 2.528 122.761 120.400 -0.278 0.000 2.498 52 K HA 0.206 4.527 4.320 0.002 0.000 0.207 52 K C -0.545 175.954 176.600 -0.169 0.000 1.033 52 K CA 0.091 56.173 56.287 -0.341 0.000 1.138 52 K CB 0.593 32.845 32.500 -0.413 0.000 0.860 52 K HN 0.754 nan 8.250 nan 0.000 0.490 53 T N -1.814 112.673 114.554 -0.111 0.000 2.893 53 T HA 0.354 4.705 4.350 0.002 0.000 0.291 53 T C 0.316 174.985 174.700 -0.051 0.000 1.028 53 T CA -0.923 61.137 62.100 -0.067 0.000 0.995 53 T CB 1.848 70.683 68.868 -0.054 0.000 1.051 53 T HN 0.072 nan 8.240 nan 0.000 0.470 54 S N 1.676 117.353 115.700 -0.038 0.000 2.626 54 S HA 0.345 4.816 4.470 0.002 0.000 0.257 54 S C -1.705 172.878 174.600 -0.028 0.000 1.288 54 S CA -1.016 57.166 58.200 -0.031 0.000 0.980 54 S CB -0.200 62.982 63.200 -0.029 0.000 0.975 54 S HN 0.513 nan 8.310 nan 0.000 0.577 55 P HA -0.002 nan 4.420 nan 0.000 0.220 55 P C 1.177 178.465 177.300 -0.020 0.000 1.148 55 P CA 1.216 64.303 63.100 -0.021 0.000 0.803 55 P CB -0.173 31.518 31.700 -0.014 0.000 0.782 56 S N -2.021 113.668 115.700 -0.019 0.000 2.701 56 S HA 0.321 4.792 4.470 0.002 0.000 0.220 56 S C 1.589 176.178 174.600 -0.018 0.000 0.954 56 S CA 0.311 58.501 58.200 -0.017 0.000 0.936 56 S CB -1.169 62.022 63.200 -0.015 0.000 0.777 56 S HN 0.284 nan 8.310 nan 0.000 0.518 57 G N 1.235 110.022 108.800 -0.022 0.000 2.179 57 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 57 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 57 G C -0.015 174.870 174.900 -0.024 0.000 0.977 57 G CA 0.251 45.337 45.100 -0.023 0.000 0.641 57 G HN 0.659 nan 8.290 nan 0.000 0.533 58 K N 1.446 121.832 120.400 -0.023 0.000 2.379 58 K HA 0.403 4.724 4.320 0.002 0.000 0.284 58 K C -2.251 174.333 176.600 -0.027 0.000 1.044 58 K CA -1.680 54.593 56.287 -0.022 0.000 0.974 58 K CB 0.735 33.223 32.500 -0.019 0.000 0.962 58 K HN 0.061 nan 8.250 nan 0.000 0.474 59 P HA -0.027 nan 4.420 nan 0.000 0.269 59 P C -1.218 176.070 177.300 -0.021 0.000 1.209 59 P CA -0.158 62.923 63.100 -0.030 0.000 0.776 59 P CB 0.883 32.569 31.700 -0.024 0.000 0.876 60 A N 2.416 125.223 122.820 -0.022 0.000 2.520 60 A HA 0.257 4.578 4.320 0.002 0.000 0.245 60 A C 1.165 178.770 177.584 0.034 0.000 1.072 60 A CA 0.809 52.861 52.037 0.025 0.000 0.761 60 A CB -0.638 18.421 19.000 0.098 0.000 1.004 60 A HN 0.668 nan 8.150 nan 0.000 0.499 61 T N -0.404 114.160 114.554 0.016 0.000 3.040 61 T HA 0.430 4.781 4.350 0.002 0.000 0.266 61 T C -0.146 174.549 174.700 -0.009 0.000 1.005 61 T CA 0.128 62.232 62.100 0.007 0.000 0.906 61 T CB -0.214 68.651 68.868 -0.006 0.000 1.082 61 T HN 0.840 nan 8.240 nan 0.000 0.531 62 L N 1.024 122.231 121.223 -0.026 0.000 2.541 62 L HA 0.583 4.924 4.340 0.002 0.000 0.266 62 L C -1.222 175.578 176.870 -0.116 0.000 0.966 62 L CA -0.745 54.044 54.840 -0.086 0.000 0.871 62 L CB 2.056 44.014 42.059 -0.169 0.000 1.232 62 L HN 0.081 nan 8.230 nan 0.000 0.408 63 K N 6.329 126.653 120.400 -0.127 0.000 2.316 63 K HA 0.628 4.949 4.320 0.002 0.000 0.267 63 K C -1.255 175.229 176.600 -0.193 0.000 1.025 63 K CA -0.466 55.660 56.287 -0.268 0.000 0.896 63 K CB 0.710 33.060 32.500 -0.251 0.000 1.124 63 K HN 0.697 nan 8.250 nan 0.000 0.451 64 I N 3.649 124.076 120.570 -0.239 0.000 2.412 64 I HA 0.301 4.472 4.170 0.002 0.000 0.296 64 I C -0.351 175.810 176.117 0.073 0.000 0.987 64 I CA -1.111 60.152 61.300 -0.061 0.000 1.180 64 I CB 1.683 39.658 38.000 -0.041 0.000 1.340 64 I HN 0.602 nan 8.210 nan 0.000 0.455 65 C N 4.559 124.014 119.300 0.259 0.000 2.455 65 C HA 0.724 5.185 4.460 0.002 0.000 0.320 65 C C -0.031 175.200 174.990 0.401 0.000 1.226 65 C CA -0.070 59.173 59.018 0.374 0.000 1.569 65 C CB 1.362 29.310 27.740 0.347 0.000 2.200 65 C HN 0.842 nan 8.230 nan 0.000 0.491 66 S N 4.073 119.975 115.700 0.336 0.000 2.526 66 S HA 0.861 5.332 4.470 0.002 0.000 0.293 66 S C -1.953 172.747 174.600 0.166 0.000 1.092 66 S CA -0.256 58.031 58.200 0.146 0.000 0.980 66 S CB 1.246 64.347 63.200 -0.164 0.000 1.048 66 S HN 0.818 nan 8.310 nan 0.000 0.483 67 W N 5.350 126.603 121.300 -0.079 0.000 3.544 67 W HA 0.343 5.002 4.660 -0.002 0.000 0.326 67 W C -1.405 174.939 176.519 -0.291 0.000 1.137 67 W CA -1.057 56.203 57.345 -0.142 0.000 1.252 67 W CB 0.912 30.312 29.460 -0.101 0.000 1.302 67 W HN 0.690 nan 8.180 nan 0.000 0.467 68 N N 3.895 122.622 118.700 0.045 0.000 2.401 68 N HA 0.112 4.853 4.740 0.002 0.000 0.255 68 N C 0.736 175.949 175.510 -0.494 0.000 1.110 68 N CA 0.327 53.131 53.050 -0.411 0.000 0.949 68 N CB 1.428 39.385 38.487 -0.883 0.000 1.110 68 N HN 0.378 nan 8.380 nan 0.000 0.490 69 V N 0.385 119.858 119.914 -0.734 0.000 3.541 69 V HA 0.105 4.226 4.120 0.002 0.000 0.267 69 V C 0.544 176.360 176.094 -0.463 0.000 1.213 69 V CA 0.575 62.276 62.300 -0.998 0.000 1.149 69 V CB -1.029 29.856 31.823 -1.564 0.000 0.822 69 V HN 0.761 nan 8.190 nan 0.000 0.462 70 D N 1.103 121.297 120.400 -0.344 0.000 2.689 70 D HA 0.062 4.703 4.640 0.002 0.000 0.237 70 D C 0.494 176.745 176.300 -0.081 0.000 1.148 70 D CA 1.556 55.468 54.000 -0.147 0.000 0.656 70 D CB -1.486 39.339 40.800 0.042 0.000 1.050 70 D HN 1.897 nan 8.370 nan 0.000 0.426 71 G N -0.285 108.426 108.800 -0.149 0.000 3.224 71 G HA2 -0.032 3.929 3.960 0.002 0.000 0.684 71 G HA3 -0.032 3.929 3.960 0.002 0.000 0.684 71 G C 0.534 175.416 174.900 -0.030 0.000 1.180 71 G CA -0.102 44.957 45.100 -0.069 0.000 1.099 71 G HN 0.617 nan 8.290 nan 0.000 0.476 72 L N 2.375 123.569 121.223 -0.048 0.000 1.997 72 L HA -0.063 4.279 4.340 0.002 0.000 0.216 72 L C 2.863 179.842 176.870 0.182 0.000 1.074 72 L CA 2.972 57.844 54.840 0.055 0.000 0.763 72 L CB -0.375 41.689 42.059 0.009 0.000 0.890 72 L HN 0.712 nan 8.230 nan 0.000 0.434 73 R N -1.072 119.473 120.500 0.076 0.000 2.073 73 R HA -0.032 4.309 4.340 0.002 0.000 0.229 73 R C 2.229 178.569 176.300 0.068 0.000 1.120 73 R CA 1.127 57.262 56.100 0.058 0.000 0.967 73 R CB -0.636 29.670 30.300 0.009 0.000 0.862 73 R HN 0.503 nan 8.270 nan 0.000 0.436 74 A N 0.722 123.585 122.820 0.072 0.000 1.902 74 A HA -0.206 4.116 4.320 0.002 0.000 0.217 74 A C 1.903 179.556 177.584 0.115 0.000 1.181 74 A CA 1.237 53.315 52.037 0.068 0.000 0.623 74 A CB -0.802 18.235 19.000 0.061 0.000 0.818 74 A HN 0.618 nan 8.150 nan 0.000 0.443 75 W N 0.587 121.834 121.300 -0.089 0.000 2.355 75 W HA -0.153 4.511 4.660 0.007 0.000 0.309 75 W C 1.693 178.153 176.519 -0.098 0.000 1.206 75 W CA 1.838 59.099 57.345 -0.140 0.000 1.284 75 W CB -0.344 28.962 29.460 -0.258 0.000 1.145 75 W HN 0.276 nan 8.180 nan 0.000 0.502 76 I N 1.126 121.684 120.570 -0.020 0.000 2.264 76 I HA -0.362 3.810 4.170 0.002 0.000 0.248 76 I C 2.323 178.331 176.117 -0.183 0.000 1.111 76 I CA 1.798 62.955 61.300 -0.239 0.000 1.382 76 I CB -0.511 37.458 38.000 -0.051 0.000 1.060 76 I HN -0.004 nan 8.210 nan 0.000 0.418 77 K N 0.647 120.999 120.400 -0.081 0.000 2.148 77 K HA -0.141 4.180 4.320 0.002 0.000 0.204 77 K C 1.677 178.236 176.600 -0.069 0.000 1.050 77 K CA 1.065 57.316 56.287 -0.060 0.000 0.942 77 K CB -0.051 32.434 32.500 -0.024 0.000 0.724 77 K HN 0.193 nan 8.250 nan 0.000 0.446 78 K N 0.651 121.004 120.400 -0.078 0.000 2.522 78 K HA 0.017 4.339 4.320 0.002 0.000 0.194 78 K C -0.252 176.290 176.600 -0.097 0.000 1.026 78 K CA 0.232 56.488 56.287 -0.053 0.000 1.119 78 K CB 0.281 32.789 32.500 0.014 0.000 0.856 78 K HN -0.085 nan 8.250 nan 0.000 0.513 79 K N -1.877 118.416 120.400 -0.178 0.000 3.379 79 K HA -0.157 4.165 4.320 0.002 0.000 0.300 79 K C 0.857 177.308 176.600 -0.249 0.000 1.302 79 K CA 0.629 56.816 56.287 -0.167 0.000 0.877 79 K CB -2.099 30.377 32.500 -0.039 0.000 1.343 79 K HN 0.431 nan 8.250 nan 0.000 0.488 80 G N 0.396 108.785 108.800 -0.686 0.000 2.440 80 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 80 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 80 G C 1.282 175.810 174.900 -0.620 0.000 1.154 80 G CA 0.966 45.429 45.100 -1.061 0.000 0.767 80 G HN 0.320 nan 8.290 nan 0.000 0.552 81 L N 0.353 121.127 121.223 -0.748 0.000 2.265 81 L HA -0.059 4.282 4.340 0.002 0.000 0.215 81 L C 2.250 179.110 176.870 -0.017 0.000 1.117 81 L CA 0.885 55.564 54.840 -0.269 0.000 0.782 81 L CB -0.194 41.735 42.059 -0.217 0.000 0.914 81 L HN 0.147 nan 8.230 nan 0.000 0.441 82 D N -1.238 119.157 120.400 -0.009 0.000 2.137 82 D HA -0.206 4.435 4.640 0.002 0.000 0.202 82 D C 1.635 178.000 176.300 0.108 0.000 0.970 82 D CA 0.848 54.873 54.000 0.043 0.000 0.837 82 D CB -0.215 40.609 40.800 0.039 0.000 0.981 82 D HN 0.370 nan 8.370 nan 0.000 0.475 83 W N 1.656 123.010 121.300 0.090 0.000 2.358 83 W HA -0.210 4.449 4.660 -0.003 0.000 0.303 83 W C 2.011 178.648 176.519 0.196 0.000 1.208 83 W CA 1.274 58.720 57.345 0.169 0.000 1.274 83 W CB -0.229 29.404 29.460 0.289 0.000 1.138 83 W HN -0.240 nan 8.180 nan 0.000 0.515 84 V N 1.345 121.515 119.914 0.426 0.000 2.343 84 V HA -0.330 3.791 4.120 0.002 0.000 0.247 84 V C 2.313 178.413 176.094 0.009 0.000 1.051 84 V CA 2.323 64.792 62.300 0.282 0.000 1.036 84 V CB -0.944 31.176 31.823 0.494 0.000 0.654 84 V HN 0.161 nan 8.190 nan 0.000 0.451 85 K N -0.114 120.299 120.400 0.021 0.000 2.103 85 K HA -0.231 4.090 4.320 0.002 0.000 0.207 85 K C 2.157 178.698 176.600 -0.098 0.000 1.048 85 K CA 1.844 58.122 56.287 -0.015 0.000 0.930 85 K CB -0.189 32.312 32.500 0.002 0.000 0.716 85 K HN 0.580 nan 8.250 nan 0.000 0.444 86 E N 0.584 120.667 120.200 -0.195 0.000 2.047 86 E HA -0.202 4.149 4.350 0.002 0.000 0.191 86 E C 1.992 178.377 176.600 -0.358 0.000 0.987 86 E CA 0.984 57.224 56.400 -0.268 0.000 0.799 86 E CB 0.059 29.563 29.700 -0.327 0.000 0.752 86 E HN 0.200 nan 8.360 nan 0.000 0.449 87 E N 0.734 120.569 120.200 -0.609 0.000 2.110 87 E HA -0.123 4.228 4.350 0.002 0.000 0.193 87 E C 0.415 176.890 176.600 -0.209 0.000 0.988 87 E CA 0.977 57.054 56.400 -0.538 0.000 0.804 87 E CB -0.119 29.085 29.700 -0.827 0.000 0.745 87 E HN 0.242 nan 8.360 nan 0.000 0.458 88 A N 0.358 123.099 122.820 -0.132 0.000 2.560 88 A HA -0.168 4.153 4.320 0.002 0.000 0.299 88 A C -2.004 175.572 177.584 -0.013 0.000 1.484 88 A CA 0.727 52.740 52.037 -0.040 0.000 0.749 88 A CB -2.117 16.866 19.000 -0.030 0.000 1.072 88 A HN 0.381 nan 8.150 nan 0.000 0.426 89 P HA 0.302 nan 4.420 nan 0.000 0.276 89 P C 0.260 177.584 177.300 0.040 0.000 1.252 89 P CA -0.285 62.821 63.100 0.011 0.000 0.802 89 P CB 0.762 32.499 31.700 0.061 0.000 1.035 90 D N 0.042 120.454 120.400 0.020 0.000 2.213 90 D HA 0.093 4.734 4.640 0.002 0.000 0.205 90 D C 0.614 176.956 176.300 0.070 0.000 0.961 90 D CA 1.253 55.274 54.000 0.035 0.000 0.853 90 D CB 0.415 41.210 40.800 -0.009 0.000 0.967 90 D HN 0.347 nan 8.370 nan 0.000 0.496 91 I N 1.159 121.774 120.570 0.075 0.000 2.533 91 I HA 0.249 4.420 4.170 0.002 0.000 0.290 91 I C -1.196 175.021 176.117 0.166 0.000 1.056 91 I CA -0.941 60.438 61.300 0.131 0.000 1.057 91 I CB 2.858 40.930 38.000 0.120 0.000 1.240 91 I HN -0.214 nan 8.210 nan 0.000 0.423 92 L N 6.868 128.203 121.223 0.186 0.000 2.349 92 L HA 0.611 4.952 4.340 0.002 0.000 0.278 92 L C -1.153 175.816 176.870 0.166 0.000 0.996 92 L CA 0.003 54.973 54.840 0.217 0.000 0.825 92 L CB 1.306 43.519 42.059 0.256 0.000 1.243 92 L HN 0.666 nan 8.230 nan 0.000 0.412 93 C N 5.927 125.332 119.300 0.174 0.000 2.298 93 C HA 0.662 5.123 4.460 0.002 0.000 0.323 93 C C -0.176 174.846 174.990 0.054 0.000 1.284 93 C CA -0.930 58.150 59.018 0.102 0.000 1.577 93 C CB 0.445 28.265 27.740 0.134 0.000 2.249 93 C HN 0.697 nan 8.230 nan 0.000 0.497 94 L N 3.578 124.778 121.223 -0.038 0.000 2.346 94 L HA 0.602 4.943 4.340 0.002 0.000 0.276 94 L C -0.616 176.151 176.870 -0.172 0.000 1.006 94 L CA -0.427 54.327 54.840 -0.142 0.000 0.817 94 L CB 1.521 43.466 42.059 -0.189 0.000 1.272 94 L HN 0.584 nan 8.230 nan 0.000 0.421 95 Q N 1.148 120.777 119.800 -0.284 0.000 2.377 95 Q HA 0.380 4.721 4.340 0.002 0.000 0.271 95 Q C -0.810 174.818 176.000 -0.621 0.000 1.077 95 Q CA -0.792 54.770 55.803 -0.401 0.000 0.820 95 Q CB 1.951 30.459 28.738 -0.384 0.000 1.347 95 Q HN 0.494 nan 8.270 nan 0.000 0.444 96 E N 0.424 120.147 120.200 -0.795 0.000 2.252 96 E HA -0.241 4.110 4.350 0.002 0.000 0.199 96 E C -0.201 176.158 176.600 -0.401 0.000 1.352 96 E CA 0.594 56.551 56.400 -0.738 0.000 0.682 96 E CB -0.622 28.538 29.700 -0.899 0.000 1.142 96 E HN 0.887 nan 8.360 nan 0.000 0.367 97 T N -1.131 113.269 114.554 -0.256 0.000 2.985 97 T HA -0.070 4.281 4.350 0.002 0.000 0.266 97 T C 0.850 175.485 174.700 -0.109 0.000 1.076 97 T CA 0.751 62.768 62.100 -0.140 0.000 1.135 97 T CB -0.116 68.752 68.868 0.000 0.000 0.890 97 T HN 0.437 nan 8.240 nan 0.000 0.480 98 K N -0.024 120.310 120.400 -0.110 0.000 3.071 98 K HA -0.168 4.153 4.320 0.002 0.000 0.262 98 K C -0.184 176.394 176.600 -0.038 0.000 0.977 98 K CA 0.109 56.361 56.287 -0.057 0.000 0.721 98 K CB -2.716 29.756 32.500 -0.045 0.000 1.293 98 K HN 0.534 nan 8.250 nan 0.000 0.475 99 C N 1.166 120.437 119.300 -0.047 0.000 2.452 99 C HA 0.359 4.821 4.460 0.002 0.000 0.379 99 C C 0.642 175.607 174.990 -0.042 0.000 1.275 99 C CA -0.042 58.939 59.018 -0.063 0.000 2.056 99 C CB 0.622 28.293 27.740 -0.115 0.000 2.506 99 C HN 0.486 nan 8.230 nan 0.000 0.560 100 S N 4.506 120.179 115.700 -0.044 0.000 2.312 100 S HA 0.467 4.938 4.470 0.002 0.000 0.173 100 S C -0.818 173.759 174.600 -0.038 0.000 1.488 100 S CA -0.641 57.540 58.200 -0.030 0.000 1.239 100 S CB 0.203 63.395 63.200 -0.014 0.000 1.215 100 S HN 0.950 nan 8.310 nan 0.000 0.438 101 E N 0.635 120.807 120.200 -0.048 0.000 2.154 101 E HA 0.158 4.509 4.350 0.002 0.000 0.253 101 E C -1.402 175.165 176.600 -0.056 0.000 1.475 101 E CA -1.011 55.360 56.400 -0.048 0.000 0.933 101 E CB -0.081 29.589 29.700 -0.050 0.000 1.511 101 E HN 0.152 nan 8.360 nan 0.000 0.467 102 N N -0.336 118.333 118.700 -0.052 0.000 2.295 102 N HA 0.197 4.938 4.740 0.002 0.000 0.221 102 N C -0.890 174.580 175.510 -0.067 0.000 1.129 102 N CA -0.066 52.952 53.050 -0.053 0.000 0.836 102 N CB 0.527 38.991 38.487 -0.038 0.000 1.040 102 N HN 0.253 nan 8.380 nan 0.000 0.494 103 K N 0.631 120.979 120.400 -0.088 0.000 2.557 103 K HA 0.338 4.660 4.320 0.002 0.000 0.261 103 K C -1.805 174.705 176.600 -0.151 0.000 0.932 103 K CA -0.603 55.620 56.287 -0.106 0.000 0.829 103 K CB 1.355 33.809 32.500 -0.077 0.000 1.358 103 K HN -0.106 nan 8.250 nan 0.000 0.430 104 L N 3.217 124.318 121.223 -0.203 0.000 2.352 104 L HA 0.518 4.859 4.340 0.002 0.000 0.269 104 L C -2.141 174.621 176.870 -0.179 0.000 1.034 104 L CA -2.053 52.618 54.840 -0.281 0.000 0.806 104 L CB 1.157 42.913 42.059 -0.505 0.000 1.244 104 L HN 0.573 nan 8.230 nan 0.000 0.447 105 P HA -0.045 nan 4.420 nan 0.000 0.264 105 P C 0.007 177.274 177.300 -0.055 0.000 1.183 105 P CA 0.147 63.200 63.100 -0.078 0.000 0.763 105 P CB 0.736 32.409 31.700 -0.045 0.000 0.807 106 A N 3.758 126.555 122.820 -0.038 0.000 2.024 106 A HA -0.232 4.090 4.320 0.002 0.000 0.220 106 A C 1.848 179.429 177.584 -0.004 0.000 1.164 106 A CA 1.622 53.645 52.037 -0.023 0.000 0.643 106 A CB -0.902 18.086 19.000 -0.020 0.000 0.806 106 A HN 0.564 nan 8.150 nan 0.000 0.451 107 E N 0.037 120.236 120.200 -0.001 0.000 2.209 107 E HA -0.145 4.206 4.350 0.002 0.000 0.196 107 E C 1.572 178.201 176.600 0.047 0.000 0.993 107 E CA 0.977 57.385 56.400 0.013 0.000 0.819 107 E CB -0.363 29.337 29.700 0.000 0.000 0.745 107 E HN 0.684 nan 8.360 nan 0.000 0.477 108 L N 0.261 121.524 121.223 0.066 0.000 2.551 108 L HA -0.083 4.259 4.340 0.002 0.000 0.228 108 L C 2.056 178.987 176.870 0.103 0.000 1.153 108 L CA 0.434 55.351 54.840 0.128 0.000 0.851 108 L CB -0.016 42.147 42.059 0.173 0.000 0.959 108 L HN 0.106 nan 8.230 nan 0.000 0.451 109 Q N 0.232 120.064 119.800 0.055 0.000 2.408 109 Q HA -0.061 4.280 4.340 0.002 0.000 0.205 109 Q C 1.384 177.404 176.000 0.033 0.000 0.919 109 Q CA 0.708 56.533 55.803 0.038 0.000 0.932 109 Q CB 0.298 29.045 28.738 0.016 0.000 1.058 109 Q HN 0.289 nan 8.270 nan 0.000 0.517 110 E N 0.087 120.310 120.200 0.038 0.000 2.403 110 E HA 0.089 4.440 4.350 0.002 0.000 0.187 110 E C -0.431 176.195 176.600 0.044 0.000 1.073 110 E CA 0.112 56.532 56.400 0.033 0.000 0.888 110 E CB 0.158 29.874 29.700 0.026 0.000 1.035 110 E HN 0.364 nan 8.360 nan 0.000 0.471 111 L N 2.898 124.156 121.223 0.058 0.000 2.371 111 L HA 0.225 4.566 4.340 0.002 0.000 0.262 111 L C -1.373 175.529 176.870 0.054 0.000 1.054 111 L CA -1.340 53.542 54.840 0.069 0.000 0.924 111 L CB 1.192 43.315 42.059 0.107 0.000 1.295 111 L HN -0.174 nan 8.230 nan 0.000 0.441 112 P HA -0.061 nan 4.420 nan 0.000 0.225 112 P C 1.285 178.616 177.300 0.052 0.000 1.156 112 P CA 0.774 63.895 63.100 0.035 0.000 0.787 112 P CB 0.501 32.219 31.700 0.031 0.000 0.802 113 G N -0.205 108.633 108.800 0.063 0.000 2.712 113 G HA2 0.054 4.015 3.960 0.002 0.000 0.212 113 G HA3 0.054 4.015 3.960 0.002 0.000 0.212 113 G C 0.907 175.871 174.900 0.106 0.000 1.142 113 G CA 0.140 45.288 45.100 0.079 0.000 0.789 113 G HN 0.248 nan 8.290 nan 0.000 0.535 114 L N 1.432 122.719 121.223 0.107 0.000 2.861 114 L HA 0.197 4.538 4.340 0.002 0.000 0.290 114 L C 1.709 178.636 176.870 0.096 0.000 1.346 114 L CA -0.110 54.810 54.840 0.133 0.000 0.779 114 L CB 1.269 43.416 42.059 0.147 0.000 1.143 114 L HN 0.176 nan 8.230 nan 0.000 0.548 115 S N -2.165 113.559 115.700 0.041 0.000 2.428 115 S HA -0.010 4.462 4.470 0.002 0.000 0.230 115 S C 0.852 175.290 174.600 -0.270 0.000 1.014 115 S CA 0.487 58.618 58.200 -0.115 0.000 0.957 115 S CB -0.268 62.815 63.200 -0.194 0.000 0.784 115 S HN 0.424 nan 8.310 nan 0.000 0.499 116 H N 2.464 121.559 119.070 0.042 0.000 2.705 116 H HA 0.449 5.006 4.556 0.002 0.000 0.291 116 H C -0.385 174.814 175.328 -0.214 0.000 1.085 116 H CA -0.073 55.953 56.048 -0.037 0.000 1.357 116 H CB 0.322 30.189 29.762 0.174 0.000 1.419 116 H HN 0.570 nan 8.280 nan 0.000 0.462 117 Q N 3.423 122.932 119.800 -0.485 0.000 2.337 117 Q HA 0.378 4.719 4.340 0.002 0.000 0.270 117 Q C -1.158 174.262 176.000 -0.968 0.000 1.043 117 Q CA -0.787 54.707 55.803 -0.514 0.000 0.794 117 Q CB 2.372 31.102 28.738 -0.014 0.000 1.281 117 Q HN 0.523 nan 8.270 nan 0.000 0.446 118 Y N 0.391 120.453 120.300 -0.397 0.000 2.446 118 Y HA 0.604 5.155 4.550 0.002 0.000 0.345 118 Y C -0.896 174.682 175.900 -0.536 0.000 0.984 118 Y CA -0.766 57.209 58.100 -0.209 0.000 1.058 118 Y CB 1.536 39.987 38.460 -0.016 0.000 1.220 118 Y HN 0.561 nan 8.280 nan 0.000 0.455 119 W N 0.444 121.927 121.300 0.306 0.000 3.033 119 W HA 0.693 5.353 4.660 0.001 0.000 0.336 119 W C -0.738 175.851 176.519 0.117 0.000 1.173 119 W CA -0.868 56.581 57.345 0.173 0.000 1.185 119 W CB 2.255 31.752 29.460 0.062 0.000 1.425 119 W HN 0.339 nan 8.180 nan 0.000 0.536 120 S N 1.502 117.390 115.700 0.312 0.000 2.668 120 S HA 0.837 5.308 4.470 0.002 0.000 0.277 120 S C -1.154 173.519 174.600 0.122 0.000 1.170 120 S CA -0.317 57.967 58.200 0.140 0.000 0.994 120 S CB 0.368 63.697 63.200 0.214 0.000 1.051 120 S HN 0.757 nan 8.310 nan 0.000 0.484 121 A N 5.228 128.087 122.820 0.064 0.000 2.423 121 A HA 0.956 5.277 4.320 0.002 0.000 0.304 121 A C -2.986 174.618 177.584 0.034 0.000 1.104 121 A CA -1.951 50.114 52.037 0.045 0.000 0.757 121 A CB 0.640 19.659 19.000 0.031 0.000 1.313 121 A HN 0.589 nan 8.150 nan 0.000 0.423 122 P HA 0.029 nan 4.420 nan 0.000 0.266 122 P C 0.889 178.210 177.300 0.035 0.000 1.186 122 P CA 0.457 63.593 63.100 0.060 0.000 0.767 122 P CB 0.540 32.306 31.700 0.111 0.000 0.820 123 S N 1.181 116.898 115.700 0.028 0.000 2.368 123 S HA -0.214 4.258 4.470 0.002 0.000 0.226 123 S C 0.415 175.020 174.600 0.009 0.000 1.044 123 S CA 2.094 60.301 58.200 0.011 0.000 1.062 123 S CB -1.087 62.118 63.200 0.009 0.000 0.931 123 S HN 0.726 nan 8.310 nan 0.000 0.440 124 D N 2.016 122.424 120.400 0.014 0.000 2.563 124 D HA 0.237 4.878 4.640 0.002 0.000 0.222 124 D C -0.345 175.968 176.300 0.022 0.000 1.145 124 D CA -0.451 53.554 54.000 0.008 0.000 1.001 124 D CB -0.462 40.337 40.800 -0.001 0.000 1.049 124 D HN 0.383 nan 8.370 nan 0.000 0.515 125 K N 1.636 122.046 120.400 0.017 0.000 2.160 125 K HA -0.057 4.264 4.320 0.002 0.000 0.263 125 K C -0.237 176.377 176.600 0.023 0.000 1.120 125 K CA -0.116 56.185 56.287 0.024 0.000 1.115 125 K CB -0.120 32.383 32.500 0.005 0.000 0.971 125 K HN 0.534 nan 8.250 nan 0.000 0.400 126 E N 3.030 123.258 120.200 0.047 0.000 3.898 126 E HA 0.177 4.528 4.350 0.002 0.000 0.219 126 E C 0.038 176.675 176.600 0.062 0.000 1.207 126 E CA -0.762 55.660 56.400 0.037 0.000 1.240 126 E CB 0.405 30.113 29.700 0.014 0.000 1.239 126 E HN 0.784 nan 8.360 nan 0.000 0.422 127 G N 1.592 110.428 108.800 0.060 0.000 2.176 127 G HA2 -0.344 3.617 3.960 0.002 0.000 0.252 127 G HA3 -0.344 3.617 3.960 0.002 0.000 0.252 127 G C -0.729 174.254 174.900 0.139 0.000 1.024 127 G CA 0.716 45.855 45.100 0.065 0.000 0.755 127 G HN 0.555 nan 8.290 nan 0.000 0.507 128 Y N -0.016 120.275 120.300 -0.014 0.000 2.442 128 Y HA 0.597 5.148 4.550 0.002 0.000 0.344 128 Y C 0.623 176.531 175.900 0.013 0.000 0.976 128 Y CA 0.190 58.289 58.100 -0.001 0.000 1.040 128 Y CB 1.727 40.185 38.460 -0.003 0.000 1.228 128 Y HN 1.165 nan 8.280 nan 0.000 0.451 129 S N 3.146 118.464 115.700 -0.636 0.000 3.236 129 S HA 0.044 4.515 4.470 0.002 0.000 0.629 129 S C 0.001 174.454 174.600 -0.245 0.000 2.873 129 S CA 2.171 60.097 58.200 -0.457 0.000 3.603 129 S CB -1.761 61.091 63.200 -0.580 0.000 0.287 129 S HN 2.774 nan 8.310 nan 0.000 1.458 130 G N -0.834 107.888 108.800 -0.130 0.000 3.055 130 G HA2 0.416 4.377 3.960 0.002 0.000 0.686 130 G HA3 0.416 4.377 3.960 0.002 0.000 0.686 130 G C -0.381 174.485 174.900 -0.057 0.000 1.087 130 G CA -0.034 45.034 45.100 -0.052 0.000 0.779 130 G HN 2.069 nan 8.290 nan 0.000 0.599 131 V N 0.591 120.534 119.914 0.050 0.000 3.074 131 V HA 1.092 5.213 4.120 0.002 0.000 0.314 131 V C 0.612 176.770 176.094 0.107 0.000 1.117 131 V CA -0.194 62.129 62.300 0.039 0.000 1.014 131 V CB 2.030 33.880 31.823 0.045 0.000 1.057 131 V HN 2.443 nan 8.190 nan 0.000 0.438 132 G N 0.917 109.696 108.800 -0.035 0.000 2.667 132 G HA2 0.696 4.658 3.960 0.002 0.000 0.298 132 G HA3 0.696 4.658 3.960 0.002 0.000 0.298 132 G C -1.973 172.732 174.900 -0.326 0.000 1.377 132 G CA -0.759 44.104 45.100 -0.395 0.000 0.964 132 G HN 1.185 nan 8.290 nan 0.000 0.493 133 L N 1.696 122.685 121.223 -0.391 0.000 2.446 133 L HA 0.652 4.994 4.340 0.002 0.000 0.268 133 L C -1.559 175.270 176.870 -0.067 0.000 0.975 133 L CA -0.791 53.994 54.840 -0.092 0.000 0.848 133 L CB 1.485 43.574 42.059 0.051 0.000 1.225 133 L HN 0.372 nan 8.230 nan 0.000 0.410 134 L N 4.067 125.290 121.223 -0.001 0.000 2.333 134 L HA 0.653 4.994 4.340 0.002 0.000 0.280 134 L C -0.084 176.901 176.870 0.193 0.000 1.004 134 L CA -0.025 54.854 54.840 0.065 0.000 0.820 134 L CB 1.870 43.972 42.059 0.072 0.000 1.247 134 L HN 0.487 nan 8.230 nan 0.000 0.416 135 S N 1.827 117.692 115.700 0.275 0.000 2.526 135 S HA 0.489 4.960 4.470 0.002 0.000 0.293 135 S C 0.813 175.601 174.600 0.314 0.000 1.092 135 S CA -0.656 57.733 58.200 0.315 0.000 0.980 135 S CB 1.524 65.000 63.200 0.460 0.000 1.048 135 S HN 0.741 nan 8.310 nan 0.000 0.483 136 R N 2.465 123.105 120.500 0.233 0.000 2.066 136 R HA 0.048 4.390 4.340 0.002 0.000 0.232 136 R C 0.325 176.797 176.300 0.287 0.000 1.131 136 R CA 1.269 57.503 56.100 0.223 0.000 0.955 136 R CB -0.094 30.288 30.300 0.135 0.000 0.851 136 R HN 0.707 nan 8.270 nan 0.000 0.432 137 Q N -0.310 119.613 119.800 0.206 0.000 2.205 137 Q HA 0.210 4.551 4.340 0.002 0.000 0.249 137 Q C -1.052 174.928 176.000 -0.034 0.000 0.948 137 Q CA -0.813 55.052 55.803 0.103 0.000 0.895 137 Q CB 2.288 31.102 28.738 0.127 0.000 1.249 137 Q HN 0.219 nan 8.270 nan 0.000 0.458 138 C N 2.886 121.971 119.300 -0.358 0.000 2.499 138 C HA 0.382 4.843 4.460 0.002 0.000 0.386 138 C C -2.005 172.875 174.990 -0.184 0.000 1.293 138 C CA -1.310 57.444 59.018 -0.439 0.000 1.884 138 C CB -0.440 26.997 27.740 -0.504 0.000 2.509 138 C HN 0.575 nan 8.230 nan 0.000 0.566 139 P HA 0.164 nan 4.420 nan 0.000 0.272 139 P C 0.711 177.737 177.300 -0.456 0.000 1.240 139 P CA -0.174 62.470 63.100 -0.760 0.000 0.791 139 P CB 0.461 31.535 31.700 -1.043 0.000 0.978 140 L N -0.453 120.498 121.223 -0.453 0.000 2.217 140 L HA 0.005 4.346 4.340 0.002 0.000 0.211 140 L C 1.167 177.882 176.870 -0.258 0.000 1.107 140 L CA 1.280 55.957 54.840 -0.271 0.000 0.783 140 L CB -0.310 41.612 42.059 -0.228 0.000 0.919 140 L HN 0.443 nan 8.230 nan 0.000 0.442 141 K N -0.401 119.783 120.400 -0.360 0.000 2.583 141 K HA 0.388 4.710 4.320 0.002 0.000 0.260 141 K C -1.902 174.442 176.600 -0.427 0.000 0.931 141 K CA -0.480 55.622 56.287 -0.309 0.000 0.849 141 K CB 2.342 34.707 32.500 -0.225 0.000 1.347 141 K HN -0.315 nan 8.250 nan 0.000 0.425 142 V N 3.420 123.076 119.914 -0.430 0.000 2.444 142 V HA 0.471 4.592 4.120 0.002 0.000 0.294 142 V C -0.417 175.373 176.094 -0.506 0.000 1.022 142 V CA -0.467 61.481 62.300 -0.585 0.000 0.850 142 V CB 1.494 32.767 31.823 -0.916 0.000 0.992 142 V HN 0.909 nan 8.190 nan 0.000 0.426 143 S N 4.335 119.723 115.700 -0.520 0.000 2.715 143 S HA 0.882 5.353 4.470 0.002 0.000 0.307 143 S C -1.378 172.848 174.600 -0.623 0.000 1.119 143 S CA -0.782 57.176 58.200 -0.403 0.000 0.937 143 S CB 1.907 65.028 63.200 -0.132 0.000 1.150 143 S HN 0.417 nan 8.310 nan 0.000 0.521 144 Y N -0.400 119.903 120.300 0.005 0.000 2.477 144 Y HA 0.693 5.244 4.550 0.002 0.000 0.347 144 Y C 0.890 176.770 175.900 -0.033 0.000 0.981 144 Y CA 0.230 58.335 58.100 0.008 0.000 1.033 144 Y CB 1.844 40.321 38.460 0.029 0.000 1.245 144 Y HN 1.419 nan 8.280 nan 0.000 0.455 145 G N 1.624 110.475 108.800 0.085 0.000 2.725 145 G HA2 -0.210 3.751 3.960 0.002 0.000 0.220 145 G HA3 -0.210 3.751 3.960 0.002 0.000 0.220 145 G C -0.011 174.662 174.900 -0.378 0.000 1.357 145 G CA -0.172 44.896 45.100 -0.054 0.000 0.866 145 G HN 1.252 nan 8.290 nan 0.000 0.548 146 I N -2.651 117.586 120.570 -0.554 0.000 4.050 146 I HA 0.570 4.742 4.170 0.002 0.000 0.327 146 I C 1.356 177.020 176.117 -0.756 0.000 1.473 146 I CA 0.628 61.140 61.300 -1.312 0.000 1.124 146 I CB 0.277 37.694 38.000 -0.971 0.000 1.129 146 I HN 2.470 nan 8.210 nan 0.000 0.428 147 G N 1.797 110.402 108.800 -0.326 0.000 2.176 147 G HA2 -0.267 3.695 3.960 0.002 0.000 0.252 147 G HA3 -0.267 3.695 3.960 0.002 0.000 0.252 147 G C -0.420 174.452 174.900 -0.046 0.000 1.024 147 G CA 0.497 45.535 45.100 -0.103 0.000 0.755 147 G HN 0.600 nan 8.290 nan 0.000 0.507 148 D N -0.251 120.122 120.400 -0.046 0.000 2.336 148 D HA 0.365 5.006 4.640 0.002 0.000 0.248 148 D C 1.356 177.663 176.300 0.012 0.000 1.326 148 D CA -0.406 53.604 54.000 0.016 0.000 0.973 148 D CB 0.520 41.383 40.800 0.104 0.000 1.255 148 D HN 0.338 nan 8.370 nan 0.000 0.558 149 E N 1.538 121.733 120.200 -0.008 0.000 2.095 149 E HA -0.308 4.043 4.350 0.002 0.000 0.212 149 E C 1.621 178.206 176.600 -0.026 0.000 1.044 149 E CA 1.752 58.146 56.400 -0.011 0.000 0.857 149 E CB 0.060 29.750 29.700 -0.016 0.000 0.764 149 E HN 0.590 nan 8.360 nan 0.000 0.462 150 E N 0.857 120.996 120.200 -0.101 0.000 2.333 150 E HA -0.229 4.122 4.350 0.002 0.000 0.198 150 E C 1.203 177.731 176.600 -0.120 0.000 1.007 150 E CA 1.286 57.597 56.400 -0.149 0.000 0.845 150 E CB -0.137 29.433 29.700 -0.217 0.000 0.766 150 E HN 0.521 nan 8.360 nan 0.000 0.507 151 H N 0.226 119.396 119.070 0.168 0.000 2.622 151 H HA 0.184 4.741 4.556 0.002 0.000 0.269 151 H C 0.088 175.549 175.328 0.223 0.000 0.977 151 H CA 0.262 56.475 56.048 0.275 0.000 1.179 151 H CB 0.618 30.463 29.762 0.139 0.000 1.458 151 H HN 0.174 nan 8.280 nan 0.000 0.531 152 D N 0.559 121.072 120.400 0.189 0.000 2.463 152 D HA 0.052 4.694 4.640 0.002 0.000 0.224 152 D C 1.047 177.406 176.300 0.098 0.000 1.174 152 D CA 0.105 54.183 54.000 0.130 0.000 0.829 152 D CB 0.694 41.532 40.800 0.065 0.000 0.993 152 D HN 0.182 nan 8.370 nan 0.000 0.497 153 Q N -0.178 119.681 119.800 0.099 0.000 2.219 153 Q HA 0.158 4.499 4.340 0.002 0.000 0.209 153 Q C 0.410 176.455 176.000 0.074 0.000 0.854 153 Q CA 0.209 56.050 55.803 0.064 0.000 0.960 153 Q CB 0.872 29.631 28.738 0.035 0.000 1.116 153 Q HN 0.398 nan 8.270 nan 0.000 0.500 154 E N -0.031 120.226 120.200 0.094 0.000 2.734 154 E HA 0.248 4.599 4.350 0.002 0.000 0.211 154 E C -0.061 176.570 176.600 0.052 0.000 0.991 154 E CA -0.251 56.200 56.400 0.086 0.000 1.065 154 E CB 0.854 30.611 29.700 0.095 0.000 1.047 154 E HN 0.298 nan 8.360 nan 0.000 0.470 155 G N 2.343 111.185 108.800 0.069 0.000 2.352 155 G HA2 -0.339 3.622 3.960 0.002 0.000 0.283 155 G HA3 -0.339 3.622 3.960 0.002 0.000 0.283 155 G C 0.510 175.454 174.900 0.072 0.000 0.946 155 G CA 0.523 45.668 45.100 0.075 0.000 1.317 155 G HN 0.300 nan 8.290 nan 0.000 0.478 156 R N -1.292 119.263 120.500 0.092 0.000 2.394 156 R HA 0.321 4.662 4.340 0.002 0.000 0.220 156 R C 0.387 176.757 176.300 0.117 0.000 0.887 156 R CA 0.350 56.495 56.100 0.075 0.000 1.034 156 R CB 1.158 31.435 30.300 -0.038 0.000 1.179 156 R HN 0.342 nan 8.270 nan 0.000 0.561 157 V N 1.718 121.721 119.914 0.148 0.000 2.709 157 V HA 0.478 4.599 4.120 0.002 0.000 0.308 157 V C -0.712 175.477 176.094 0.159 0.000 1.062 157 V CA -0.738 61.654 62.300 0.154 0.000 0.901 157 V CB 2.701 34.601 31.823 0.128 0.000 1.003 157 V HN 0.051 nan 8.190 nan 0.000 0.425 158 I N 3.800 124.446 120.570 0.126 0.000 2.499 158 I HA 0.521 4.693 4.170 0.002 0.000 0.288 158 I C -1.003 175.113 176.117 -0.001 0.000 1.048 158 I CA -0.866 60.443 61.300 0.016 0.000 1.062 158 I CB 2.370 40.387 38.000 0.028 0.000 1.238 158 I HN 0.273 nan 8.210 nan 0.000 0.426 159 V N 4.986 124.839 119.914 -0.101 0.000 2.417 159 V HA 0.679 4.800 4.120 0.002 0.000 0.291 159 V C 0.158 176.115 176.094 -0.228 0.000 1.024 159 V CA -0.508 61.758 62.300 -0.057 0.000 0.861 159 V CB 1.537 33.381 31.823 0.036 0.000 0.985 159 V HN 0.813 nan 8.190 nan 0.000 0.436 160 A N 3.765 126.459 122.820 -0.211 0.000 2.323 160 A HA 0.591 4.912 4.320 0.002 0.000 0.305 160 A C -0.184 177.077 177.584 -0.539 0.000 1.275 160 A CA -0.533 51.249 52.037 -0.425 0.000 0.804 160 A CB 0.501 19.319 19.000 -0.304 0.000 1.152 160 A HN 0.878 nan 8.150 nan 0.000 0.487 161 E N 2.659 122.504 120.200 -0.591 0.000 2.290 161 E HA 0.467 4.819 4.350 0.002 0.000 0.277 161 E C -1.144 174.965 176.600 -0.819 0.000 1.035 161 E CA 0.014 56.087 56.400 -0.545 0.000 0.873 161 E CB 0.366 29.855 29.700 -0.352 0.000 1.029 161 E HN 0.499 nan 8.360 nan 0.000 0.419 162 F N 2.102 121.753 119.950 -0.498 0.000 2.585 162 F HA 0.214 4.742 4.527 0.002 0.000 0.350 162 F C 1.452 177.091 175.800 -0.268 0.000 1.074 162 F CA -0.751 56.990 58.000 -0.433 0.000 1.032 162 F CB 0.705 39.309 39.000 -0.661 0.000 1.330 162 F HN 0.457 nan 8.300 nan 0.000 0.495 163 D N -0.048 120.400 120.400 0.081 0.000 2.087 163 D HA -0.148 4.493 4.640 0.002 0.000 0.192 163 D C 1.926 178.267 176.300 0.069 0.000 0.993 163 D CA 2.310 56.342 54.000 0.053 0.000 0.828 163 D CB -0.491 40.358 40.800 0.081 0.000 0.968 163 D HN 0.404 nan 8.370 nan 0.000 0.448 164 S N -0.886 114.911 115.700 0.162 0.000 2.556 164 S HA 0.241 4.712 4.470 0.002 0.000 0.216 164 S C 0.305 175.099 174.600 0.323 0.000 0.970 164 S CA -0.542 57.781 58.200 0.206 0.000 0.912 164 S CB -0.315 63.007 63.200 0.202 0.000 0.790 164 S HN 0.305 nan 8.310 nan 0.000 0.504 165 F N -1.976 118.017 119.950 0.072 0.000 2.842 165 F HA 0.721 5.249 4.527 0.002 0.000 0.319 165 F C -2.118 173.750 175.800 0.114 0.000 1.159 165 F CA -1.632 56.406 58.000 0.062 0.000 0.902 165 F CB 0.899 39.925 39.000 0.044 0.000 1.311 165 F HN -0.209 nan 8.300 nan 0.000 0.453 166 V N 2.692 122.573 119.914 -0.055 0.000 2.495 166 V HA 0.627 4.748 4.120 0.002 0.000 0.298 166 V C -0.982 175.167 176.094 0.093 0.000 1.031 166 V CA -0.648 61.575 62.300 -0.129 0.000 0.871 166 V CB 1.450 33.216 31.823 -0.095 0.000 0.988 166 V HN 0.853 nan 8.190 nan 0.000 0.432 167 L N 6.236 127.519 121.223 0.101 0.000 2.322 167 L HA 0.797 5.138 4.340 0.002 0.000 0.279 167 L C -0.570 176.404 176.870 0.173 0.000 1.036 167 L CA 0.046 55.057 54.840 0.285 0.000 0.807 167 L CB 1.820 44.141 42.059 0.437 0.000 1.226 167 L HN 0.446 nan 8.230 nan 0.000 0.433 168 V N 3.642 123.679 119.914 0.204 0.000 2.577 168 V HA 0.488 4.609 4.120 0.002 0.000 0.303 168 V C -0.218 176.018 176.094 0.237 0.000 1.042 168 V CA -0.543 61.883 62.300 0.210 0.000 0.872 168 V CB 1.797 33.765 31.823 0.242 0.000 0.998 168 V HN 0.847 nan 8.190 nan 0.000 0.423 169 T N 3.601 118.281 114.554 0.209 0.000 2.823 169 T HA 0.847 5.198 4.350 0.002 0.000 0.279 169 T C -0.433 174.391 174.700 0.207 0.000 0.998 169 T CA 0.104 62.316 62.100 0.185 0.000 0.994 169 T CB 1.310 70.256 68.868 0.129 0.000 0.960 169 T HN 1.144 nan 8.240 nan 0.000 0.448 170 A N 3.482 126.427 122.820 0.209 0.000 2.549 170 A HA 0.660 4.981 4.320 0.002 0.000 0.297 170 A C -2.018 175.659 177.584 0.155 0.000 1.061 170 A CA -0.624 51.525 52.037 0.186 0.000 0.690 170 A CB 1.451 20.607 19.000 0.259 0.000 1.287 170 A HN 0.820 nan 8.150 nan 0.000 0.402 171 Y N 2.840 123.074 120.300 -0.110 0.000 2.686 171 Y HA 0.499 5.051 4.550 0.003 0.000 0.331 171 Y C -0.506 175.180 175.900 -0.356 0.000 0.996 171 Y CA -1.185 56.795 58.100 -0.200 0.000 1.293 171 Y CB 0.618 38.940 38.460 -0.229 0.000 1.092 171 Y HN 0.486 nan 8.280 nan 0.000 0.524 172 V N 8.425 128.061 119.914 -0.463 0.000 2.673 172 V HA 0.098 4.219 4.120 0.002 0.000 0.303 172 V C -1.820 173.674 176.094 -1.000 0.000 1.046 172 V CA -1.211 60.602 62.300 -0.811 0.000 1.126 172 V CB 0.265 31.887 31.823 -0.336 0.000 0.934 172 V HN 0.627 nan 8.190 nan 0.000 0.487 173 P HA -0.028 nan 4.420 nan 0.000 0.263 173 P C -0.176 176.854 177.300 -0.450 0.000 1.195 173 P CA 0.135 62.824 63.100 -0.685 0.000 0.762 173 P CB 0.293 31.756 31.700 -0.396 0.000 0.799 174 N N 2.674 121.148 118.700 -0.376 0.000 2.492 174 N HA 0.014 4.755 4.740 0.002 0.000 0.260 174 N C 1.301 176.740 175.510 -0.119 0.000 1.215 174 N CA 0.033 52.935 53.050 -0.245 0.000 0.923 174 N CB 0.891 39.248 38.487 -0.216 0.000 1.092 174 N HN 0.312 nan 8.380 nan 0.000 0.448 175 A N 2.742 125.515 122.820 -0.079 0.000 2.121 175 A HA 0.183 4.505 4.320 0.002 0.000 0.218 175 A C 1.042 178.626 177.584 -0.001 0.000 1.154 175 A CA 1.175 53.203 52.037 -0.014 0.000 0.679 175 A CB -0.960 18.043 19.000 0.005 0.000 0.795 175 A HN 1.096 nan 8.150 nan 0.000 0.458 176 G N -1.276 107.509 108.800 -0.025 0.000 2.712 176 G HA2 -0.127 3.834 3.960 0.002 0.000 0.686 176 G HA3 -0.127 3.834 3.960 0.002 0.000 0.686 176 G C -0.460 174.438 174.900 -0.003 0.000 1.321 176 G CA -0.463 44.629 45.100 -0.014 0.000 0.813 176 G HN 0.656 nan 8.290 nan 0.000 0.599 177 R N 0.363 120.863 120.500 -0.001 0.000 2.585 177 R HA 0.399 4.740 4.340 0.002 0.000 0.275 177 R C 1.672 177.983 176.300 0.018 0.000 1.018 177 R CA 1.256 57.363 56.100 0.012 0.000 1.072 177 R CB 0.269 30.576 30.300 0.012 0.000 0.953 177 R HN 2.351 nan 8.270 nan 0.000 0.419 178 G N 2.569 111.386 108.800 0.028 0.000 2.168 178 G HA2 -0.322 3.639 3.960 0.002 0.000 0.257 178 G HA3 -0.322 3.639 3.960 0.002 0.000 0.257 178 G C 0.556 175.474 174.900 0.030 0.000 0.997 178 G CA 0.309 45.427 45.100 0.029 0.000 0.708 178 G HN 0.745 nan 8.290 nan 0.000 0.520 179 L N -2.406 118.836 121.223 0.032 0.000 4.137 179 L HA -0.340 4.001 4.340 0.002 0.000 0.421 179 L C 2.355 179.245 176.870 0.033 0.000 1.162 179 L CA 1.055 55.916 54.840 0.035 0.000 0.978 179 L CB -2.224 39.860 42.059 0.041 0.000 1.957 179 L HN 1.046 nan 8.230 nan 0.000 0.978 180 V N -2.162 117.767 119.914 0.025 0.000 2.568 180 V HA -0.208 3.913 4.120 0.002 0.000 0.253 180 V C 1.992 178.109 176.094 0.037 0.000 1.072 180 V CA 2.140 64.454 62.300 0.024 0.000 1.084 180 V CB -0.474 31.354 31.823 0.008 0.000 0.676 180 V HN 0.608 nan 8.190 nan 0.000 0.469 181 R N -0.875 119.654 120.500 0.047 0.000 2.507 181 R HA 0.355 4.697 4.340 0.002 0.000 0.298 181 R C 1.549 177.922 176.300 0.121 0.000 0.999 181 R CA -0.141 56.015 56.100 0.092 0.000 1.082 181 R CB 0.213 30.561 30.300 0.080 0.000 1.246 181 R HN 0.516 nan 8.270 nan 0.000 0.553 182 L N 0.941 122.211 121.223 0.079 0.000 2.093 182 L HA -0.058 4.283 4.340 0.002 0.000 0.208 182 L C 1.540 178.453 176.870 0.072 0.000 1.085 182 L CA 1.897 56.776 54.840 0.065 0.000 0.755 182 L CB -0.040 42.048 42.059 0.048 0.000 0.904 182 L HN 0.188 nan 8.230 nan 0.000 0.435 183 E N -1.800 118.453 120.200 0.089 0.000 2.106 183 E HA -0.274 4.077 4.350 0.002 0.000 0.192 183 E C 1.996 178.662 176.600 0.111 0.000 0.984 183 E CA 1.448 57.900 56.400 0.087 0.000 0.806 183 E CB -0.285 29.467 29.700 0.086 0.000 0.750 183 E HN 0.598 nan 8.360 nan 0.000 0.458 184 Y N 1.731 122.074 120.300 0.072 0.000 2.133 184 Y HA -0.232 4.319 4.550 0.002 0.000 0.287 184 Y C 2.370 178.363 175.900 0.156 0.000 1.134 184 Y CA 1.857 60.026 58.100 0.114 0.000 1.133 184 Y CB -0.208 38.305 38.460 0.088 0.000 0.987 184 Y HN -0.160 nan 8.280 nan 0.000 0.502 185 R N 0.998 121.421 120.500 -0.129 0.000 2.119 185 R HA -0.233 4.109 4.340 0.002 0.000 0.246 185 R C 2.081 178.344 176.300 -0.062 0.000 1.146 185 R CA 2.390 58.402 56.100 -0.146 0.000 0.962 185 R CB -0.777 29.506 30.300 -0.028 0.000 0.863 185 R HN 0.622 nan 8.270 nan 0.000 0.442 186 Q N -0.670 119.112 119.800 -0.030 0.000 2.167 186 Q HA -0.072 4.269 4.340 0.002 0.000 0.202 186 Q C 2.244 178.223 176.000 -0.035 0.000 0.970 186 Q CA 1.541 57.341 55.803 -0.005 0.000 0.855 186 Q CB -0.060 28.685 28.738 0.012 0.000 0.911 186 Q HN 0.370 nan 8.270 nan 0.000 0.438 187 R N -0.056 120.406 120.500 -0.062 0.000 2.073 187 R HA -0.120 4.222 4.340 0.002 0.000 0.229 187 R C 2.093 178.290 176.300 -0.171 0.000 1.120 187 R CA 1.226 57.305 56.100 -0.035 0.000 0.967 187 R CB -0.333 30.010 30.300 0.071 0.000 0.862 187 R HN 0.461 nan 8.270 nan 0.000 0.436 188 W N 2.820 123.789 121.300 -0.551 0.000 2.353 188 W HA -0.214 4.447 4.660 0.003 0.000 0.319 188 W C 0.784 177.070 176.519 -0.389 0.000 1.207 188 W CA 1.593 58.473 57.345 -0.775 0.000 1.291 188 W CB -0.615 28.407 29.460 -0.730 0.000 1.159 188 W HN 0.037 nan 8.180 nan 0.000 0.478 189 D N 0.383 120.781 120.400 -0.004 0.000 2.133 189 D HA -0.296 4.346 4.640 0.002 0.000 0.192 189 D C 2.006 178.225 176.300 -0.135 0.000 1.001 189 D CA 2.485 56.496 54.000 0.018 0.000 0.844 189 D CB -0.743 40.115 40.800 0.096 0.000 0.944 189 D HN 0.486 nan 8.370 nan 0.000 0.447 190 E N 0.056 120.174 120.200 -0.137 0.000 2.051 190 E HA -0.160 4.192 4.350 0.002 0.000 0.192 190 E C 1.941 178.442 176.600 -0.164 0.000 0.991 190 E CA 1.237 57.565 56.400 -0.120 0.000 0.799 190 E CB -0.050 29.607 29.700 -0.071 0.000 0.748 190 E HN 0.214 nan 8.360 nan 0.000 0.449 191 A N 0.375 123.036 122.820 -0.264 0.000 1.929 191 A HA -0.104 4.217 4.320 0.002 0.000 0.216 191 A C 1.965 179.393 177.584 -0.261 0.000 1.176 191 A CA 0.885 52.770 52.037 -0.253 0.000 0.628 191 A CB -0.719 18.087 19.000 -0.323 0.000 0.816 191 A HN 0.471 nan 8.150 nan 0.000 0.444 192 F N 1.026 120.549 119.950 -0.711 0.000 2.075 192 F HA -0.141 4.387 4.527 0.002 0.000 0.297 192 F C 2.352 178.006 175.800 -0.242 0.000 1.113 192 F CA 1.614 59.250 58.000 -0.606 0.000 1.218 192 F CB -0.631 37.847 39.000 -0.870 0.000 0.984 192 F HN 0.280 nan 8.300 nan 0.000 0.472 193 R N 0.906 121.265 120.500 -0.235 0.000 2.094 193 R HA -0.261 4.080 4.340 0.002 0.000 0.239 193 R C 2.433 178.601 176.300 -0.220 0.000 1.137 193 R CA 2.287 58.224 56.100 -0.272 0.000 0.943 193 R CB -0.632 29.556 30.300 -0.186 0.000 0.850 193 R HN 0.352 nan 8.270 nan 0.000 0.433 194 K N -0.479 119.838 120.400 -0.139 0.000 2.147 194 K HA -0.186 4.135 4.320 0.002 0.000 0.205 194 K C 2.013 178.569 176.600 -0.073 0.000 1.049 194 K CA 1.457 57.686 56.287 -0.097 0.000 0.936 194 K CB -0.312 32.154 32.500 -0.057 0.000 0.722 194 K HN 0.229 nan 8.250 nan 0.000 0.446 195 F N 1.778 121.622 119.950 -0.177 0.000 2.113 195 F HA -0.077 4.451 4.527 0.002 0.000 0.297 195 F C 1.645 177.337 175.800 -0.180 0.000 1.103 195 F CA 1.206 59.122 58.000 -0.140 0.000 1.248 195 F CB -0.256 38.693 39.000 -0.087 0.000 0.999 195 F HN -0.070 nan 8.300 nan 0.000 0.475 196 L N 0.461 121.409 121.223 -0.458 0.000 2.083 196 L HA -0.207 4.134 4.340 0.002 0.000 0.209 196 L C 2.594 179.219 176.870 -0.409 0.000 1.083 196 L CA 1.681 56.196 54.840 -0.543 0.000 0.752 196 L CB -0.836 40.898 42.059 -0.542 0.000 0.899 196 L HN 0.156 nan 8.230 nan 0.000 0.433 197 K N 0.526 120.737 120.400 -0.315 0.000 2.097 197 K HA -0.144 4.177 4.320 0.002 0.000 0.206 197 K C 2.006 178.470 176.600 -0.226 0.000 1.049 197 K CA 1.415 57.559 56.287 -0.239 0.000 0.933 197 K CB -0.189 32.200 32.500 -0.185 0.000 0.717 197 K HN 0.329 nan 8.250 nan 0.000 0.442 198 G N 1.119 109.768 108.800 -0.252 0.000 2.403 198 G HA2 -0.138 3.823 3.960 0.002 0.000 0.216 198 G HA3 -0.138 3.823 3.960 0.002 0.000 0.216 198 G C 1.489 176.229 174.900 -0.267 0.000 1.154 198 G CA 0.239 45.207 45.100 -0.221 0.000 0.784 198 G HN 0.161 nan 8.290 nan 0.000 0.538 199 L N 0.623 121.600 121.223 -0.410 0.000 2.005 199 L HA -0.022 4.320 4.340 0.002 0.000 0.207 199 L C 3.394 180.117 176.870 -0.244 0.000 1.072 199 L CA 1.082 55.697 54.840 -0.376 0.000 0.744 199 L CB -0.501 41.250 42.059 -0.514 0.000 0.895 199 L HN 0.303 nan 8.230 nan 0.000 0.433 200 A N 0.136 122.810 122.820 -0.243 0.000 2.024 200 A HA -0.225 4.097 4.320 0.002 0.000 0.220 200 A C 2.444 179.946 177.584 -0.137 0.000 1.164 200 A CA 1.900 53.833 52.037 -0.173 0.000 0.643 200 A CB -0.636 18.251 19.000 -0.189 0.000 0.806 200 A HN 0.551 nan 8.150 nan 0.000 0.451 201 S N -1.050 114.565 115.700 -0.142 0.000 2.515 201 S HA -0.053 4.419 4.470 0.002 0.000 0.231 201 S C 1.705 176.253 174.600 -0.086 0.000 0.987 201 S CA 0.820 58.956 58.200 -0.106 0.000 0.936 201 S CB -0.162 62.977 63.200 -0.102 0.000 0.766 201 S HN 0.587 nan 8.310 nan 0.000 0.528 202 R N 0.558 121.001 120.500 -0.094 0.000 2.250 202 R HA 0.454 4.795 4.340 0.002 0.000 0.194 202 R C 0.330 176.593 176.300 -0.062 0.000 0.927 202 R CA 0.325 56.380 56.100 -0.076 0.000 1.052 202 R CB 0.030 30.279 30.300 -0.085 0.000 1.055 202 R HN 0.486 nan 8.270 nan 0.000 0.537 203 K N 0.732 121.092 120.400 -0.066 0.000 2.562 203 K HA 0.350 4.671 4.320 0.002 0.000 0.267 203 K C -2.995 173.594 176.600 -0.019 0.000 0.938 203 K CA -1.804 54.463 56.287 -0.034 0.000 0.840 203 K CB 2.524 35.001 32.500 -0.040 0.000 1.390 203 K HN -0.285 nan 8.250 nan 0.000 0.428 204 P HA -0.036 nan 4.420 nan 0.000 0.262 204 P C -1.239 176.110 177.300 0.082 0.000 1.182 204 P CA -0.185 62.938 63.100 0.039 0.000 0.761 204 P CB 0.389 32.132 31.700 0.072 0.000 0.795 205 L N 5.209 126.450 121.223 0.029 0.000 2.331 205 L HA 0.594 4.935 4.340 0.002 0.000 0.275 205 L C -1.099 175.826 176.870 0.091 0.000 1.022 205 L CA -0.451 54.419 54.840 0.050 0.000 0.812 205 L CB 1.910 43.932 42.059 -0.062 0.000 1.257 205 L HN 0.063 nan 8.230 nan 0.000 0.435 206 V N 5.590 125.614 119.914 0.183 0.000 2.482 206 V HA 0.459 4.580 4.120 0.002 0.000 0.295 206 V C -0.776 175.443 176.094 0.209 0.000 1.026 206 V CA -0.509 61.906 62.300 0.192 0.000 0.856 206 V CB 1.587 33.549 31.823 0.232 0.000 1.001 206 V HN 0.716 nan 8.190 nan 0.000 0.424 207 L N 7.242 128.567 121.223 0.169 0.000 2.329 207 L HA 0.962 5.303 4.340 0.002 0.000 0.279 207 L C -0.261 176.736 176.870 0.212 0.000 1.014 207 L CA 0.125 55.065 54.840 0.167 0.000 0.814 207 L CB 1.402 43.499 42.059 0.065 0.000 1.257 207 L HN 0.932 nan 8.230 nan 0.000 0.424 208 C N 1.997 121.409 119.300 0.186 0.000 3.171 208 C HA 1.082 5.544 4.460 0.002 0.000 0.308 208 C C 0.087 175.104 174.990 0.045 0.000 1.334 208 C CA 0.039 59.065 59.018 0.013 0.000 1.473 208 C CB 0.942 28.593 27.740 -0.148 0.000 1.866 208 C HN 1.565 nan 8.230 nan 0.000 0.465 209 G N 0.799 109.574 108.800 -0.041 0.000 2.346 209 G HA2 0.339 4.301 3.960 0.002 0.000 0.294 209 G HA3 0.339 4.301 3.960 0.002 0.000 0.294 209 G C -2.051 172.906 174.900 0.095 0.000 1.294 209 G CA -0.000 45.124 45.100 0.041 0.000 0.962 209 G HN 1.096 nan 8.290 nan 0.000 0.508 210 D N 0.633 121.102 120.400 0.115 0.000 2.411 210 D HA 0.423 5.064 4.640 0.002 0.000 0.225 210 D C 1.461 177.864 176.300 0.172 0.000 1.156 210 D CA -0.475 53.613 54.000 0.147 0.000 0.874 210 D CB 0.619 41.483 40.800 0.106 0.000 1.034 210 D HN 0.343 nan 8.370 nan 0.000 0.502 211 L N 2.895 124.272 121.223 0.257 0.000 2.592 211 L HA 0.103 4.444 4.340 0.002 0.000 0.227 211 L C 0.585 177.546 176.870 0.151 0.000 1.127 211 L CA -0.256 54.736 54.840 0.253 0.000 0.884 211 L CB -0.390 41.900 42.059 0.385 0.000 1.065 211 L HN 0.417 nan 8.230 nan 0.000 0.457 212 N N 1.050 119.798 118.700 0.080 0.000 2.714 212 N HA -0.177 4.565 4.740 0.002 0.000 0.253 212 N C -0.770 174.777 175.510 0.062 0.000 1.024 212 N CA 0.743 53.777 53.050 -0.028 0.000 0.726 212 N CB -0.759 37.623 38.487 -0.175 0.000 0.908 212 N HN 0.206 nan 8.380 nan 0.000 0.542 213 V N -0.832 119.188 119.914 0.176 0.000 2.915 213 V HA 0.618 4.739 4.120 0.002 0.000 0.282 213 V C -1.332 174.937 176.094 0.292 0.000 1.445 213 V CA -0.335 62.103 62.300 0.230 0.000 0.953 213 V CB 1.779 33.716 31.823 0.190 0.000 1.140 213 V HN 0.325 nan 8.190 nan 0.000 0.440 214 A N 4.623 127.677 122.820 0.390 0.000 2.294 214 A HA 0.448 4.770 4.320 0.002 0.000 0.316 214 A C 0.788 178.564 177.584 0.321 0.000 1.359 214 A CA 0.323 52.563 52.037 0.339 0.000 0.956 214 A CB -0.188 18.985 19.000 0.287 0.000 1.155 214 A HN 1.268 nan 8.150 nan 0.000 0.544 215 H N 1.647 120.670 119.070 -0.078 0.000 2.265 215 H HA -0.105 4.452 4.556 0.002 0.000 0.295 215 H C 0.352 175.708 175.328 0.047 0.000 1.084 215 H CA 1.775 57.677 56.048 -0.243 0.000 1.261 215 H CB 0.336 29.736 29.762 -0.604 0.000 1.360 215 H HN 0.643 nan 8.280 nan 0.000 0.487 216 E N -0.453 119.789 120.200 0.071 0.000 2.316 216 E HA 0.057 4.409 4.350 0.002 0.000 0.258 216 E C 1.015 177.726 176.600 0.184 0.000 0.952 216 E CA -0.326 56.076 56.400 0.003 0.000 0.818 216 E CB 1.618 31.227 29.700 -0.153 0.000 1.260 216 E HN 0.324 nan 8.360 nan 0.000 0.416 217 E N 0.421 120.707 120.200 0.143 0.000 2.160 217 E HA -0.123 4.228 4.350 0.002 0.000 0.195 217 E C 1.713 178.280 176.600 -0.055 0.000 0.991 217 E CA 0.681 57.130 56.400 0.081 0.000 0.810 217 E CB -0.063 29.676 29.700 0.065 0.000 0.742 217 E HN 0.391 nan 8.360 nan 0.000 0.466 218 I N 0.853 121.408 120.570 -0.025 0.000 3.001 218 I HA -0.154 4.017 4.170 0.002 0.000 0.268 218 I C 0.381 176.504 176.117 0.010 0.000 1.267 218 I CA 0.864 62.139 61.300 -0.041 0.000 1.472 218 I CB 0.169 38.150 38.000 -0.033 0.000 1.089 218 I HN -0.009 nan 8.210 nan 0.000 0.468 219 D N 1.731 122.137 120.400 0.010 0.000 2.349 219 D HA 0.140 4.782 4.640 0.002 0.000 0.224 219 D C 0.361 176.611 176.300 -0.082 0.000 1.029 219 D CA 0.450 54.474 54.000 0.039 0.000 0.879 219 D CB 0.210 41.062 40.800 0.087 0.000 0.906 219 D HN 0.393 nan 8.370 nan 0.000 0.528 220 L N -3.416 117.625 121.223 -0.304 0.000 2.518 220 L HA 0.548 4.889 4.340 0.002 0.000 0.257 220 L C 0.693 177.156 176.870 -0.678 0.000 0.980 220 L CA -1.077 53.276 54.840 -0.812 0.000 0.837 220 L CB 2.350 43.651 42.059 -1.263 0.000 1.410 220 L HN -0.445 nan 8.230 nan 0.000 0.410 221 R N 1.353 121.334 120.500 -0.865 0.000 2.115 221 R HA 0.047 4.388 4.340 0.002 0.000 0.230 221 R C 0.489 176.618 176.300 -0.286 0.000 1.111 221 R CA 1.506 57.404 56.100 -0.337 0.000 0.976 221 R CB -0.042 30.095 30.300 -0.272 0.000 0.870 221 R HN 0.822 nan 8.270 nan 0.000 0.445 222 N N 0.238 118.653 118.700 -0.475 0.000 2.918 222 N HA 0.171 4.912 4.740 0.002 0.000 0.270 222 N C -2.187 173.032 175.510 -0.485 0.000 1.536 222 N CA -2.234 50.597 53.050 -0.365 0.000 0.877 222 N CB 1.262 39.592 38.487 -0.261 0.000 1.190 222 N HN 0.032 nan 8.380 nan 0.000 0.492 223 P HA -0.150 nan 4.420 nan 0.000 0.216 223 P C 0.846 178.078 177.300 -0.113 0.000 1.153 223 P CA 1.198 63.993 63.100 -0.508 0.000 0.848 223 P CB 0.666 32.197 31.700 -0.283 0.000 0.787 224 K N -0.234 120.131 120.400 -0.058 0.000 2.063 224 K HA -0.056 4.265 4.320 0.002 0.000 0.208 224 K C 2.371 178.980 176.600 0.016 0.000 1.048 224 K CA 1.661 57.955 56.287 0.012 0.000 0.928 224 K CB -0.879 31.621 32.500 -0.000 0.000 0.713 224 K HN 0.189 nan 8.250 nan 0.000 0.442 225 G N 0.388 109.168 108.800 -0.034 0.000 2.920 225 G HA2 -0.095 3.866 3.960 0.002 0.000 0.208 225 G HA3 -0.095 3.866 3.960 0.002 0.000 0.208 225 G C 0.856 175.769 174.900 0.022 0.000 1.159 225 G CA 0.075 45.171 45.100 -0.008 0.000 0.784 225 G HN 0.190 nan 8.290 nan 0.000 0.535 226 N N 0.305 119.018 118.700 0.021 0.000 2.170 226 N HA 0.025 4.766 4.740 0.002 0.000 0.222 226 N C 1.821 177.527 175.510 0.327 0.000 1.218 226 N CA -0.085 53.039 53.050 0.124 0.000 0.889 226 N CB 0.503 38.920 38.487 -0.117 0.000 1.083 226 N HN 0.458 nan 8.380 nan 0.000 0.520 227 K N 0.688 121.271 120.400 0.306 0.000 2.360 227 K HA -0.094 4.227 4.320 0.002 0.000 0.201 227 K C 1.014 177.695 176.600 0.136 0.000 1.046 227 K CA 1.236 57.666 56.287 0.239 0.000 0.945 227 K CB 0.214 32.791 32.500 0.128 0.000 0.750 227 K HN -0.159 nan 8.250 nan 0.000 0.464 228 K N 0.819 121.305 120.400 0.144 0.000 2.478 228 K HA 0.216 4.537 4.320 0.002 0.000 0.205 228 K C -0.796 175.883 176.600 0.131 0.000 1.033 228 K CA -0.293 56.059 56.287 0.107 0.000 1.091 228 K CB 0.463 33.009 32.500 0.077 0.000 0.844 228 K HN 0.074 nan 8.250 nan 0.000 0.507 229 N N 0.469 119.288 118.700 0.199 0.000 2.430 229 N HA 0.357 5.098 4.740 0.002 0.000 0.298 229 N C -1.052 174.597 175.510 0.232 0.000 1.130 229 N CA -0.510 52.669 53.050 0.214 0.000 0.894 229 N CB 1.640 40.300 38.487 0.289 0.000 1.209 229 N HN 0.108 nan 8.380 nan 0.000 0.503 230 A N 0.090 122.987 122.820 0.128 0.000 2.567 230 A HA 0.410 4.731 4.320 0.002 0.000 0.240 230 A C 1.341 178.967 177.584 0.071 0.000 1.053 230 A CA 1.036 53.110 52.037 0.062 0.000 0.755 230 A CB -0.823 18.160 19.000 -0.028 0.000 0.978 230 A HN 1.004 nan 8.150 nan 0.000 0.507 231 G N 0.402 109.280 108.800 0.130 0.000 2.213 231 G HA2 -0.203 3.758 3.960 0.002 0.000 0.226 231 G HA3 -0.203 3.758 3.960 0.002 0.000 0.226 231 G C 0.169 175.433 174.900 0.605 0.000 0.992 231 G CA 0.593 45.832 45.100 0.231 0.000 0.632 231 G HN 1.590 nan 8.290 nan 0.000 0.511 232 F N 2.526 122.671 119.950 0.325 0.000 2.790 232 F HA 0.398 4.927 4.527 0.003 0.000 0.347 232 F C 0.944 176.817 175.800 0.121 0.000 1.252 232 F CA 0.482 58.610 58.000 0.213 0.000 1.109 232 F CB 0.233 39.313 39.000 0.133 0.000 1.205 232 F HN 0.312 nan 8.300 nan 0.000 0.510 233 T N -1.975 112.610 114.554 0.053 0.000 2.899 233 T HA 0.340 4.692 4.350 0.002 0.000 0.284 233 T C -1.800 172.831 174.700 -0.116 0.000 1.004 233 T CA -1.650 60.434 62.100 -0.028 0.000 1.043 233 T CB 1.637 70.524 68.868 0.031 0.000 1.013 233 T HN -0.143 nan 8.240 nan 0.000 0.518 234 P HA -0.093 nan 4.420 nan 0.000 0.216 234 P C 1.585 178.861 177.300 -0.039 0.000 1.150 234 P CA 1.075 64.116 63.100 -0.099 0.000 0.837 234 P CB 0.031 31.693 31.700 -0.064 0.000 0.786 235 Q N -0.334 119.459 119.800 -0.012 0.000 2.084 235 Q HA -0.180 4.162 4.340 0.002 0.000 0.202 235 Q C 2.089 178.108 176.000 0.033 0.000 0.978 235 Q CA 1.609 57.420 55.803 0.013 0.000 0.844 235 Q CB -0.751 27.999 28.738 0.020 0.000 0.898 235 Q HN 0.405 nan 8.270 nan 0.000 0.426 236 E N 0.000 120.224 120.200 0.039 0.000 2.072 236 E HA -0.109 4.242 4.350 0.002 0.000 0.190 236 E C 2.068 178.731 176.600 0.106 0.000 0.982 236 E CA 0.647 57.094 56.400 0.077 0.000 0.803 236 E CB -0.020 29.734 29.700 0.090 0.000 0.755 236 E HN 0.230 nan 8.360 nan 0.000 0.453 237 R N 0.633 121.169 120.500 0.060 0.000 2.096 237 R HA -0.119 4.222 4.340 0.002 0.000 0.235 237 R C 2.441 178.841 176.300 0.166 0.000 1.127 237 R CA 1.047 57.212 56.100 0.108 0.000 0.968 237 R CB -0.111 30.161 30.300 -0.047 0.000 0.861 237 R HN 0.201 nan 8.270 nan 0.000 0.440 238 Q N -0.334 119.519 119.800 0.088 0.000 2.079 238 Q HA -0.093 4.249 4.340 0.002 0.000 0.200 238 Q C 2.265 178.312 176.000 0.079 0.000 0.974 238 Q CA 1.709 57.560 55.803 0.079 0.000 0.840 238 Q CB -0.277 28.484 28.738 0.039 0.000 0.898 238 Q HN 0.492 nan 8.270 nan 0.000 0.430 239 G N 0.398 109.244 108.800 0.078 0.000 2.446 239 G HA2 -0.285 3.676 3.960 0.002 0.000 0.217 239 G HA3 -0.285 3.676 3.960 0.002 0.000 0.217 239 G C 1.284 176.218 174.900 0.056 0.000 1.168 239 G CA 0.648 45.785 45.100 0.062 0.000 0.771 239 G HN 0.324 nan 8.290 nan 0.000 0.551 240 F N 2.174 122.085 119.950 -0.066 0.000 2.069 240 F HA 0.000 4.528 4.527 0.002 0.000 0.298 240 F C 2.714 178.357 175.800 -0.263 0.000 1.113 240 F CA 1.962 59.846 58.000 -0.194 0.000 1.214 240 F CB -0.524 38.309 39.000 -0.278 0.000 0.978 240 F HN 0.136 nan 8.300 nan 0.000 0.474 241 G N -0.888 107.961 108.800 0.083 0.000 2.475 241 G HA2 -0.348 3.613 3.960 0.002 0.000 0.220 241 G HA3 -0.348 3.613 3.960 0.002 0.000 0.220 241 G C 1.419 176.301 174.900 -0.030 0.000 1.125 241 G CA 1.153 46.297 45.100 0.073 0.000 0.755 241 G HN 0.415 nan 8.290 nan 0.000 0.565 242 E N -0.102 120.071 120.200 -0.046 0.000 2.112 242 E HA -0.015 4.337 4.350 0.002 0.000 0.190 242 E C 2.278 178.789 176.600 -0.148 0.000 0.979 242 E CA 0.300 56.658 56.400 -0.069 0.000 0.814 242 E CB -0.386 29.288 29.700 -0.042 0.000 0.762 242 E HN 0.264 nan 8.360 nan 0.000 0.460 243 L N 0.366 121.448 121.223 -0.234 0.000 2.012 243 L HA -0.116 4.225 4.340 0.002 0.000 0.210 243 L C 2.082 178.754 176.870 -0.331 0.000 1.073 243 L CA 1.722 56.370 54.840 -0.319 0.000 0.748 243 L CB -0.653 41.133 42.059 -0.455 0.000 0.891 243 L HN 0.258 nan 8.230 nan 0.000 0.431 244 L N -1.094 119.906 121.223 -0.372 0.000 2.042 244 L HA -0.267 4.074 4.340 0.002 0.000 0.210 244 L C 2.617 179.402 176.870 -0.142 0.000 1.076 244 L CA 1.628 56.313 54.840 -0.259 0.000 0.749 244 L CB -0.643 41.301 42.059 -0.192 0.000 0.893 244 L HN 0.432 nan 8.230 nan 0.000 0.432 245 Q N -0.422 119.315 119.800 -0.105 0.000 2.049 245 Q HA -0.093 4.248 4.340 0.002 0.000 0.198 245 Q C 2.427 178.376 176.000 -0.085 0.000 0.971 245 Q CA 1.483 57.253 55.803 -0.055 0.000 0.833 245 Q CB -0.200 28.521 28.738 -0.028 0.000 0.896 245 Q HN 0.527 nan 8.270 nan 0.000 0.434 246 A N 0.181 122.930 122.820 -0.118 0.000 1.970 246 A HA -0.067 4.255 4.320 0.002 0.000 0.216 246 A C 2.276 179.767 177.584 -0.155 0.000 1.170 246 A CA 0.791 52.754 52.037 -0.123 0.000 0.645 246 A CB -0.441 18.485 19.000 -0.123 0.000 0.816 246 A HN 0.178 nan 8.150 nan 0.000 0.447 247 V N 0.982 120.774 119.914 -0.203 0.000 2.237 247 V HA -0.074 4.048 4.120 0.002 0.000 0.245 247 V C -1.125 174.838 176.094 -0.219 0.000 1.046 247 V CA 1.728 63.891 62.300 -0.230 0.000 1.007 247 V CB -1.592 30.067 31.823 -0.273 0.000 0.638 247 V HN 0.474 nan 8.190 nan 0.000 0.445 248 P HA 0.474 nan 4.420 nan 0.000 0.281 248 P C -1.066 175.952 177.300 -0.469 0.000 1.264 248 P CA -0.093 62.798 63.100 -0.347 0.000 0.824 248 P CB 1.742 33.197 31.700 -0.408 0.000 1.092 249 L N 0.133 121.127 121.223 -0.382 0.000 2.376 249 L HA 0.745 5.086 4.340 0.002 0.000 0.258 249 L C -0.359 176.453 176.870 -0.096 0.000 1.013 249 L CA -1.029 53.639 54.840 -0.285 0.000 0.822 249 L CB 2.243 44.160 42.059 -0.237 0.000 1.388 249 L HN 0.377 nan 8.230 nan 0.000 0.413 250 A N 0.333 123.170 122.820 0.029 0.000 2.355 250 A HA 0.508 4.830 4.320 0.002 0.000 0.317 250 A C -1.234 176.438 177.584 0.146 0.000 1.094 250 A CA -0.466 51.665 52.037 0.157 0.000 0.764 250 A CB 1.312 20.416 19.000 0.175 0.000 1.230 250 A HN 0.652 nan 8.150 nan 0.000 0.448 251 D N 2.279 122.821 120.400 0.237 0.000 2.352 251 D HA 0.167 4.808 4.640 0.002 0.000 0.245 251 D C 1.550 178.071 176.300 0.368 0.000 1.224 251 D CA 0.720 54.934 54.000 0.357 0.000 0.879 251 D CB 0.940 42.030 40.800 0.483 0.000 1.057 251 D HN 0.486 nan 8.370 nan 0.000 0.491 252 S N 3.950 119.860 115.700 0.349 0.000 2.353 252 S HA -0.254 4.217 4.470 0.002 0.000 0.222 252 S C 1.992 176.815 174.600 0.372 0.000 1.035 252 S CA 0.676 59.057 58.200 0.302 0.000 1.025 252 S CB -0.775 62.588 63.200 0.272 0.000 0.902 252 S HN 0.571 nan 8.310 nan 0.000 0.440 253 F N 2.733 122.893 119.950 0.350 0.000 2.102 253 F HA 0.073 4.601 4.527 0.002 0.000 0.298 253 F C 2.663 178.685 175.800 0.370 0.000 1.105 253 F CA 1.639 59.875 58.000 0.394 0.000 1.239 253 F CB -0.301 38.904 39.000 0.341 0.000 0.991 253 F HN 0.133 nan 8.300 nan 0.000 0.474 254 R N -0.482 120.294 120.500 0.461 0.000 2.115 254 R HA -0.143 4.199 4.340 0.002 0.000 0.226 254 R C 2.181 178.563 176.300 0.138 0.000 1.100 254 R CA 1.838 58.119 56.100 0.300 0.000 0.980 254 R CB -1.137 29.404 30.300 0.402 0.000 0.875 254 R HN 0.536 nan 8.270 nan 0.000 0.445 255 H N -0.521 118.599 119.070 0.083 0.000 2.387 255 H HA -0.023 4.534 4.556 0.002 0.000 0.299 255 H C 1.487 176.733 175.328 -0.137 0.000 1.099 255 H CA 2.197 58.247 56.048 0.002 0.000 1.315 255 H CB 0.028 29.809 29.762 0.032 0.000 1.380 255 H HN 0.206 nan 8.280 nan 0.000 0.513 256 L N -1.103 119.995 121.223 -0.209 0.000 2.249 256 L HA -0.003 4.338 4.340 0.002 0.000 0.207 256 L C 0.141 176.437 176.870 -0.956 0.000 1.090 256 L CA 0.370 54.832 54.840 -0.630 0.000 0.802 256 L CB 0.240 41.822 42.059 -0.794 0.000 0.947 256 L HN 0.270 nan 8.230 nan 0.000 0.453 257 Y N -0.830 119.276 120.300 -0.323 0.000 2.511 257 Y HA 0.280 4.832 4.550 0.003 0.000 0.356 257 Y C -1.736 174.041 175.900 -0.204 0.000 1.002 257 Y CA -2.437 55.465 58.100 -0.329 0.000 1.127 257 Y CB -0.080 38.000 38.460 -0.633 0.000 1.137 257 Y HN -0.071 nan 8.280 nan 0.000 0.652 258 P HA -0.082 nan 4.420 nan 0.000 0.225 258 P C -0.105 177.211 177.300 0.027 0.000 1.148 258 P CA 1.413 64.512 63.100 -0.002 0.000 0.779 258 P CB 0.403 32.073 31.700 -0.050 0.000 0.780 259 N N -2.162 116.555 118.700 0.029 0.000 2.143 259 N HA 0.063 4.804 4.740 0.002 0.000 0.222 259 N C -0.490 175.038 175.510 0.030 0.000 1.264 259 N CA -0.063 53.000 53.050 0.022 0.000 0.897 259 N CB 0.334 38.827 38.487 0.010 0.000 1.092 259 N HN -0.126 nan 8.380 nan 0.000 0.516 260 T N 3.735 118.334 114.554 0.074 0.000 2.752 260 T HA 0.194 4.545 4.350 0.002 0.000 0.295 260 T C -2.240 172.477 174.700 0.029 0.000 0.923 260 T CA -0.831 61.327 62.100 0.097 0.000 1.112 260 T CB 1.163 70.136 68.868 0.174 0.000 0.884 260 T HN 0.075 nan 8.240 nan 0.000 0.525 261 P HA 0.320 nan 4.420 nan 0.000 0.287 261 P C -0.607 176.404 177.300 -0.483 0.000 1.296 261 P CA -0.750 62.092 63.100 -0.430 0.000 0.811 261 P CB 0.526 31.743 31.700 -0.804 0.000 1.211 262 Y N -3.640 116.466 120.300 -0.322 0.000 4.409 262 Y HA -0.198 4.354 4.550 0.003 0.000 0.228 262 Y C 0.594 175.654 175.900 -1.400 0.000 1.108 262 Y CA 0.397 58.008 58.100 -0.816 0.000 1.955 262 Y CB -2.998 35.333 38.460 -0.216 0.000 1.615 262 Y HN 0.469 nan 8.280 nan 0.000 0.665 263 A N 0.172 122.234 122.820 -1.263 0.000 2.478 263 A HA 0.683 5.005 4.320 0.002 0.000 0.327 263 A C -0.590 176.399 177.584 -0.993 0.000 1.431 263 A CA -0.324 50.842 52.037 -1.452 0.000 1.014 263 A CB -0.080 18.302 19.000 -1.030 0.000 1.143 263 A HN 0.210 nan 8.150 nan 0.000 0.532 264 Y N 0.154 120.161 120.300 -0.489 0.000 2.549 264 Y HA 0.586 5.137 4.550 0.001 0.000 0.339 264 Y C 1.375 176.883 175.900 -0.654 0.000 1.053 264 Y CA -0.730 57.051 58.100 -0.532 0.000 1.105 264 Y CB 1.838 39.958 38.460 -0.568 0.000 1.258 264 Y HN 0.583 nan 8.280 nan 0.000 0.478 265 T N -2.638 111.556 114.554 -0.600 0.000 3.043 265 T HA 0.349 4.700 4.350 0.002 0.000 0.272 265 T C -0.656 173.603 174.700 -0.736 0.000 0.990 265 T CA -0.065 61.705 62.100 -0.551 0.000 0.897 265 T CB -0.304 68.378 68.868 -0.309 0.000 1.111 265 T HN 0.344 nan 8.240 nan 0.000 0.529 266 F N 0.955 120.101 119.950 -1.340 0.000 2.615 266 F HA 0.653 5.182 4.527 0.003 0.000 0.312 266 F C -2.535 172.628 175.800 -1.062 0.000 1.119 266 F CA -1.723 55.612 58.000 -1.109 0.000 0.979 266 F CB 1.423 39.781 39.000 -1.069 0.000 1.266 266 F HN 0.083 nan 8.300 nan 0.000 0.444 267 W N 4.543 125.074 121.300 -1.282 0.000 2.998 267 W HA 0.318 4.982 4.660 0.007 0.000 0.335 267 W C -0.434 175.277 176.519 -1.345 0.000 1.110 267 W CA -0.988 55.725 57.345 -1.053 0.000 1.230 267 W CB 1.958 31.153 29.460 -0.441 0.000 1.405 267 W HN 0.636 nan 8.180 nan 0.000 0.493 268 T N 1.258 115.352 114.554 -0.767 0.000 2.926 268 T HA 0.008 4.359 4.350 0.002 0.000 0.307 268 T C 0.880 175.530 174.700 -0.084 0.000 1.059 268 T CA 0.546 62.442 62.100 -0.340 0.000 1.122 268 T CB 0.571 69.428 68.868 -0.018 0.000 0.972 268 T HN 0.274 nan 8.240 nan 0.000 0.545 269 Y N 2.623 122.947 120.300 0.039 0.000 2.274 269 Y HA 0.069 4.620 4.550 0.002 0.000 0.290 269 Y C 1.778 177.697 175.900 0.033 0.000 1.145 269 Y CA 0.643 58.773 58.100 0.049 0.000 1.203 269 Y CB -0.355 38.152 38.460 0.078 0.000 0.984 269 Y HN 0.566 nan 8.280 nan 0.000 0.533 270 M N 1.364 121.083 119.600 0.200 0.000 2.250 270 M HA -0.023 4.458 4.480 0.002 0.000 0.337 270 M C 0.901 177.252 176.300 0.085 0.000 1.161 270 M CA 0.499 55.873 55.300 0.123 0.000 1.088 270 M CB 0.221 32.886 32.600 0.108 0.000 1.639 270 M HN 0.584 nan 8.290 nan 0.000 0.447 271 M N 2.015 121.653 119.600 0.064 0.000 2.503 271 M HA -0.293 4.189 4.480 0.002 0.000 0.199 271 M C 0.050 176.371 176.300 0.035 0.000 0.466 271 M CA 1.177 56.503 55.300 0.044 0.000 0.510 271 M CB -2.640 29.983 32.600 0.039 0.000 1.858 271 M HN 0.909 nan 8.290 nan 0.000 0.799 272 N N -0.055 118.669 118.700 0.040 0.000 2.707 272 N HA -0.209 4.532 4.740 0.002 0.000 0.253 272 N C 0.715 176.220 175.510 -0.007 0.000 0.998 272 N CA 1.271 54.331 53.050 0.016 0.000 0.751 272 N CB -0.658 37.829 38.487 -0.001 0.000 0.920 272 N HN 0.848 nan 8.380 nan 0.000 0.539 273 A N 0.190 123.019 122.820 0.014 0.000 2.019 273 A HA -0.139 4.183 4.320 0.002 0.000 0.219 273 A C 2.162 179.737 177.584 -0.015 0.000 1.164 273 A CA 1.752 53.810 52.037 0.035 0.000 0.644 273 A CB -0.351 18.688 19.000 0.065 0.000 0.805 273 A HN 0.598 nan 8.150 nan 0.000 0.449 274 R N -0.332 120.060 120.500 -0.180 0.000 2.096 274 R HA -0.083 4.258 4.340 0.002 0.000 0.235 274 R C 2.099 178.095 176.300 -0.506 0.000 1.127 274 R CA 1.724 57.404 56.100 -0.700 0.000 0.968 274 R CB -0.246 29.642 30.300 -0.687 0.000 0.861 274 R HN 0.451 nan 8.270 nan 0.000 0.440 275 S N 0.346 115.898 115.700 -0.246 0.000 2.406 275 S HA -0.012 4.460 4.470 0.002 0.000 0.228 275 S C 1.192 175.731 174.600 -0.102 0.000 1.020 275 S CA 0.981 59.084 58.200 -0.162 0.000 0.965 275 S CB 0.120 63.259 63.200 -0.101 0.000 0.798 275 S HN 0.364 nan 8.310 nan 0.000 0.488 276 K N 1.394 121.757 120.400 -0.062 0.000 2.458 276 K HA 0.172 4.493 4.320 0.002 0.000 0.194 276 K C 0.256 176.875 176.600 0.031 0.000 1.024 276 K CA 0.000 56.277 56.287 -0.018 0.000 1.108 276 K CB -0.117 32.382 32.500 -0.001 0.000 0.846 276 K HN 0.185 nan 8.250 nan 0.000 0.518 277 N N 1.193 119.918 118.700 0.042 0.000 2.716 277 N HA -0.166 4.575 4.740 0.002 0.000 0.250 277 N C -1.192 174.571 175.510 0.422 0.000 1.033 277 N CA 0.318 53.531 53.050 0.272 0.000 0.727 277 N CB -1.263 37.374 38.487 0.251 0.000 0.950 277 N HN -0.052 nan 8.380 nan 0.000 0.541 278 V N 0.441 120.537 119.914 0.303 0.000 2.299 278 V HA 0.703 4.825 4.120 0.002 0.000 0.255 278 V C 1.333 177.473 176.094 0.076 0.000 1.100 278 V CA 0.364 62.739 62.300 0.123 0.000 0.938 278 V CB 0.593 32.448 31.823 0.053 0.000 1.139 278 V HN 0.490 nan 8.190 nan 0.000 0.490 279 G N 3.193 111.776 108.800 -0.361 0.000 2.975 279 G HA2 0.709 4.670 3.960 0.002 0.000 0.291 279 G HA3 0.709 4.670 3.960 0.002 0.000 0.291 279 G C -2.261 172.120 174.900 -0.865 0.000 1.334 279 G CA -0.662 44.048 45.100 -0.651 0.000 0.843 279 G HN 0.403 nan 8.290 nan 0.000 0.548 280 W N -0.585 120.254 121.300 -0.769 0.000 2.915 280 W HA 0.676 5.337 4.660 0.001 0.000 0.337 280 W C 0.085 176.391 176.519 -0.355 0.000 1.102 280 W CA -0.971 56.091 57.345 -0.472 0.000 1.224 280 W CB 1.867 31.230 29.460 -0.163 0.000 1.416 280 W HN 0.465 nan 8.180 nan 0.000 0.503 281 R N 2.919 123.418 120.500 -0.001 0.000 2.230 281 R HA 0.425 4.766 4.340 0.002 0.000 0.337 281 R C -0.075 176.102 176.300 -0.205 0.000 1.063 281 R CA -0.005 55.985 56.100 -0.183 0.000 0.935 281 R CB 0.060 30.219 30.300 -0.236 0.000 1.121 281 R HN 0.800 nan 8.270 nan 0.000 0.486 282 L N 2.215 123.308 121.223 -0.217 0.000 2.701 282 L HA 0.295 4.636 4.340 0.002 0.000 0.238 282 L C -0.172 176.666 176.870 -0.052 0.000 1.106 282 L CA -0.017 54.789 54.840 -0.056 0.000 0.898 282 L CB 0.489 42.521 42.059 -0.045 0.000 1.188 282 L HN 0.508 nan 8.230 nan 0.000 0.508 283 D N -0.252 119.979 120.400 -0.282 0.000 2.217 283 D HA 0.472 5.114 4.640 0.002 0.000 0.243 283 D C -1.185 174.881 176.300 -0.390 0.000 1.054 283 D CA -0.054 53.847 54.000 -0.165 0.000 0.838 283 D CB 2.018 42.758 40.800 -0.101 0.000 1.162 283 D HN -0.147 nan 8.370 nan 0.000 0.472 284 Y N 0.173 120.449 120.300 -0.041 0.000 2.638 284 Y HA 0.471 5.022 4.550 0.003 0.000 0.339 284 Y C -0.608 175.198 175.900 -0.158 0.000 1.084 284 Y CA -1.156 56.955 58.100 0.018 0.000 1.068 284 Y CB 1.474 40.061 38.460 0.212 0.000 1.294 284 Y HN 0.193 nan 8.280 nan 0.000 0.480 285 F N 2.352 122.516 119.950 0.356 0.000 2.430 285 F HA 0.494 5.022 4.527 0.001 0.000 0.362 285 F C -0.846 175.087 175.800 0.222 0.000 1.103 285 F CA -0.727 57.415 58.000 0.237 0.000 1.045 285 F CB 0.811 39.920 39.000 0.182 0.000 1.276 285 F HN 0.101 nan 8.300 nan 0.000 0.444 286 L N 5.625 127.029 121.223 0.301 0.000 2.289 286 L HA 0.666 5.007 4.340 0.002 0.000 0.285 286 L C -0.415 176.515 176.870 0.100 0.000 1.049 286 L CA -0.838 54.094 54.840 0.154 0.000 0.804 286 L CB 1.388 43.444 42.059 -0.005 0.000 1.195 286 L HN 0.474 nan 8.230 nan 0.000 0.428 287 L N -0.292 120.963 121.223 0.053 0.000 2.371 287 L HA 0.632 4.974 4.340 0.002 0.000 0.262 287 L C -0.147 176.691 176.870 -0.053 0.000 1.006 287 L CA -0.729 54.116 54.840 0.008 0.000 0.818 287 L CB 1.961 44.026 42.059 0.011 0.000 1.354 287 L HN 0.349 nan 8.230 nan 0.000 0.415 288 S N 0.115 115.772 115.700 -0.073 0.000 2.563 288 S HA 0.046 4.517 4.470 0.002 0.000 0.284 288 S C 1.052 175.625 174.600 -0.045 0.000 1.331 288 S CA -0.014 58.112 58.200 -0.123 0.000 1.047 288 S CB 0.124 63.276 63.200 -0.079 0.000 0.859 288 S HN 0.779 nan 8.310 nan 0.000 0.514 289 H N 1.455 120.486 119.070 -0.065 0.000 2.387 289 H HA -0.099 4.458 4.556 0.002 0.000 0.299 289 H C 2.386 177.675 175.328 -0.065 0.000 1.090 289 H CA 1.234 57.240 56.048 -0.071 0.000 1.332 289 H CB 0.011 29.743 29.762 -0.051 0.000 1.386 289 H HN 0.697 nan 8.280 nan 0.000 0.516 290 S N 0.777 116.515 115.700 0.063 0.000 2.465 290 S HA -0.114 4.357 4.470 0.002 0.000 0.241 290 S C 1.769 176.368 174.600 -0.002 0.000 1.000 290 S CA 0.875 59.088 58.200 0.022 0.000 0.964 290 S CB -0.306 62.899 63.200 0.008 0.000 0.763 290 S HN 0.365 nan 8.310 nan 0.000 0.512 291 L N 0.209 121.422 121.223 -0.016 0.000 2.585 291 L HA 0.317 4.658 4.340 0.002 0.000 0.226 291 L C 2.005 178.836 176.870 -0.064 0.000 1.113 291 L CA 0.012 54.824 54.840 -0.047 0.000 0.876 291 L CB -0.267 41.752 42.059 -0.067 0.000 1.072 291 L HN 0.287 nan 8.230 nan 0.000 0.468 292 L N 1.028 122.212 121.223 -0.065 0.000 2.079 292 L HA -0.140 4.202 4.340 0.002 0.000 0.210 292 L C -0.180 176.647 176.870 -0.072 0.000 1.081 292 L CA 1.333 56.103 54.840 -0.117 0.000 0.752 292 L CB -1.517 40.431 42.059 -0.186 0.000 0.896 292 L HN 0.277 nan 8.230 nan 0.000 0.433 293 P HA -0.066 nan 4.420 nan 0.000 0.237 293 P C 0.874 178.152 177.300 -0.036 0.000 1.178 293 P CA 1.130 64.212 63.100 -0.030 0.000 0.766 293 P CB 0.183 31.871 31.700 -0.021 0.000 0.876 294 A N -0.573 122.217 122.820 -0.050 0.000 2.308 294 A HA 0.153 4.474 4.320 0.002 0.000 0.217 294 A C 0.891 178.438 177.584 -0.063 0.000 1.216 294 A CA -0.150 51.851 52.037 -0.059 0.000 0.864 294 A CB -0.678 18.273 19.000 -0.081 0.000 0.902 294 A HN 0.190 nan 8.150 nan 0.000 0.499 295 L N -0.044 121.144 121.223 -0.058 0.000 2.360 295 L HA 0.261 4.602 4.340 0.002 0.000 0.276 295 L C 0.621 177.481 176.870 -0.017 0.000 1.121 295 L CA 0.122 54.935 54.840 -0.045 0.000 0.845 295 L CB 0.793 42.819 42.059 -0.055 0.000 1.143 295 L HN 0.307 nan 8.230 nan 0.000 0.452 296 C N 2.605 121.910 119.300 0.009 0.000 2.406 296 C HA 0.456 4.917 4.460 0.002 0.000 0.343 296 C C 0.320 175.337 174.990 0.046 0.000 1.397 296 C CA -0.146 58.878 59.018 0.010 0.000 2.069 296 C CB -0.295 27.442 27.740 -0.003 0.000 2.374 296 C HN 0.918 nan 8.230 nan 0.000 0.545 297 D N -1.222 119.256 120.400 0.130 0.000 2.683 297 D HA 0.309 4.950 4.640 0.002 0.000 0.246 297 D C -1.607 174.848 176.300 0.258 0.000 1.238 297 D CA 0.159 54.287 54.000 0.213 0.000 0.759 297 D CB 1.740 42.687 40.800 0.245 0.000 1.349 297 D HN 0.005 nan 8.370 nan 0.000 0.426 298 S N 1.370 117.281 115.700 0.352 0.000 2.756 298 S HA 0.570 5.041 4.470 0.002 0.000 0.303 298 S C -1.086 173.835 174.600 0.536 0.000 1.135 298 S CA -0.775 57.662 58.200 0.395 0.000 1.066 298 S CB 0.368 63.855 63.200 0.478 0.000 1.008 298 S HN 0.224 nan 8.310 nan 0.000 0.482 299 K N 3.614 124.262 120.400 0.413 0.000 2.221 299 K HA 0.590 4.911 4.320 0.002 0.000 0.243 299 K C -0.707 176.057 176.600 0.273 0.000 0.968 299 K CA -0.686 55.821 56.287 0.366 0.000 0.846 299 K CB 1.334 34.019 32.500 0.308 0.000 1.141 299 K HN 0.608 nan 8.250 nan 0.000 0.434 300 I N 2.751 123.446 120.570 0.208 0.000 2.448 300 I HA 0.208 4.380 4.170 0.002 0.000 0.281 300 I C 0.035 176.224 176.117 0.121 0.000 1.027 300 I CA -0.841 60.508 61.300 0.082 0.000 1.111 300 I CB 1.257 39.222 38.000 -0.058 0.000 1.236 300 I HN 0.131 nan 8.210 nan 0.000 0.452 301 R N 4.335 124.857 120.500 0.037 0.000 4.164 301 R HA 0.162 4.503 4.340 0.002 0.000 0.195 301 R C 1.053 177.331 176.300 -0.037 0.000 1.712 301 R CA -0.130 55.978 56.100 0.014 0.000 1.457 301 R CB -0.318 29.932 30.300 -0.084 0.000 1.387 301 R HN 0.591 nan 8.270 nan 0.000 0.785 302 S N 0.933 116.691 115.700 0.096 0.000 2.402 302 S HA -0.186 4.285 4.470 0.002 0.000 0.233 302 S C 1.355 175.952 174.600 -0.005 0.000 1.030 302 S CA 1.317 59.598 58.200 0.135 0.000 1.003 302 S CB 0.075 63.406 63.200 0.217 0.000 0.813 302 S HN 0.467 nan 8.310 nan 0.000 0.477 303 K N 1.217 121.613 120.400 -0.006 0.000 2.365 303 K HA 0.267 4.588 4.320 0.002 0.000 0.197 303 K C 0.614 177.188 176.600 -0.042 0.000 1.042 303 K CA 0.316 56.594 56.287 -0.016 0.000 0.987 303 K CB 0.026 32.553 32.500 0.046 0.000 0.779 303 K HN 0.312 nan 8.250 nan 0.000 0.484 304 A N 2.097 124.801 122.820 -0.194 0.000 2.444 304 A HA 0.269 4.590 4.320 0.002 0.000 0.273 304 A C -0.002 177.534 177.584 -0.080 0.000 1.136 304 A CA -0.190 51.604 52.037 -0.405 0.000 0.799 304 A CB -0.115 18.007 19.000 -1.463 0.000 1.081 304 A HN 0.147 nan 8.150 nan 0.000 0.509 305 L N 1.804 123.096 121.223 0.114 0.000 2.416 305 L HA 0.757 5.098 4.340 0.002 0.000 0.263 305 L C 1.425 178.527 176.870 0.388 0.000 1.065 305 L CA 0.210 55.188 54.840 0.230 0.000 0.798 305 L CB 1.050 43.197 42.059 0.146 0.000 1.267 305 L HN 0.979 nan 8.230 nan 0.000 0.467 306 G N -0.579 108.422 108.800 0.334 0.000 2.318 306 G HA2 -0.140 3.821 3.960 0.002 0.000 0.172 306 G HA3 -0.140 3.821 3.960 0.002 0.000 0.172 306 G C -0.071 175.039 174.900 0.349 0.000 1.002 306 G CA 0.143 45.416 45.100 0.288 0.000 0.697 306 G HN 0.745 nan 8.290 nan 0.000 0.483 307 S N -0.755 115.190 115.700 0.408 0.000 2.703 307 S HA 0.500 4.971 4.470 0.002 0.000 0.273 307 S C -0.202 174.590 174.600 0.320 0.000 1.178 307 S CA 0.796 59.215 58.200 0.365 0.000 0.838 307 S CB 1.017 64.351 63.200 0.223 0.000 1.178 307 S HN 0.371 nan 8.310 nan 0.000 0.494 308 D N -0.140 120.314 120.400 0.090 0.000 2.339 308 D HA 0.157 4.799 4.640 0.002 0.000 0.217 308 D C 0.293 176.780 176.300 0.311 0.000 1.050 308 D CA 0.523 54.428 54.000 -0.158 0.000 0.856 308 D CB -0.292 40.101 40.800 -0.678 0.000 0.922 308 D HN 0.498 nan 8.370 nan 0.000 0.518 309 H N -0.476 118.785 119.070 0.319 0.000 2.621 309 H HA 0.464 5.021 4.556 0.001 0.000 0.360 309 H C -0.108 175.513 175.328 0.488 0.000 1.163 309 H CA -1.055 55.202 56.048 0.348 0.000 1.194 309 H CB 2.290 32.207 29.762 0.258 0.000 1.649 309 H HN 0.188 nan 8.280 nan 0.000 0.532 310 C N 1.596 121.123 119.300 0.377 0.000 2.470 310 C HA 0.611 5.072 4.460 0.002 0.000 0.341 310 C C -2.608 172.111 174.990 -0.451 0.000 1.190 310 C CA -2.475 56.556 59.018 0.020 0.000 1.904 310 C CB 1.768 29.596 27.740 0.146 0.000 2.354 310 C HN 0.478 nan 8.230 nan 0.000 0.509 311 P HA 0.490 nan 4.420 nan 0.000 0.274 311 P C -0.623 176.466 177.300 -0.352 0.000 1.237 311 P CA -0.160 62.345 63.100 -0.992 0.000 0.793 311 P CB 0.383 31.243 31.700 -1.400 0.000 0.977 312 I N -2.453 118.060 120.570 -0.096 0.000 2.646 312 I HA 0.716 4.887 4.170 0.002 0.000 0.299 312 I C -0.785 175.584 176.117 0.420 0.000 1.036 312 I CA -0.628 60.749 61.300 0.128 0.000 1.074 312 I CB 2.448 40.492 38.000 0.074 0.000 1.258 312 I HN 0.054 nan 8.210 nan 0.000 0.430 313 T N 5.560 120.377 114.554 0.438 0.000 2.886 313 T HA 0.585 4.936 4.350 0.002 0.000 0.292 313 T C -0.945 173.669 174.700 -0.143 0.000 1.012 313 T CA -0.396 61.832 62.100 0.213 0.000 0.982 313 T CB 1.933 70.846 68.868 0.075 0.000 1.018 313 T HN 0.514 nan 8.240 nan 0.000 0.451 314 L N 3.370 124.164 121.223 -0.716 0.000 2.329 314 L HA 0.650 4.991 4.340 0.002 0.000 0.279 314 L C -1.744 174.816 176.870 -0.517 0.000 1.014 314 L CA -0.602 53.766 54.840 -0.786 0.000 0.814 314 L CB 0.877 42.045 42.059 -1.486 0.000 1.257 314 L HN 0.620 nan 8.230 nan 0.000 0.424 315 Y N 5.454 125.636 120.300 -0.197 0.000 2.328 315 Y HA 0.640 5.190 4.550 0.001 0.000 0.337 315 Y C -0.543 175.265 175.900 -0.154 0.000 0.966 315 Y CA -0.431 57.587 58.100 -0.136 0.000 1.136 315 Y CB 1.464 39.885 38.460 -0.065 0.000 1.170 315 Y HN 0.392 nan 8.280 nan 0.000 0.470 316 L N 2.796 123.998 121.223 -0.035 0.000 2.354 316 L HA 0.837 5.178 4.340 0.002 0.000 0.269 316 L C -0.413 176.416 176.870 -0.068 0.000 1.005 316 L CA -1.296 53.482 54.840 -0.104 0.000 0.819 316 L CB 2.166 44.076 42.059 -0.248 0.000 1.311 316 L HN 0.658 nan 8.230 nan 0.000 0.423 317 A N 4.151 126.933 122.820 -0.064 0.000 2.654 317 A HA 0.703 5.024 4.320 0.002 0.000 0.345 317 A C -0.586 176.966 177.584 -0.053 0.000 1.368 317 A CA -0.270 51.741 52.037 -0.044 0.000 0.895 317 A CB 0.060 19.041 19.000 -0.032 0.000 1.143 317 A HN 0.599 nan 8.150 nan 0.000 0.490 318 L N 0.000 121.189 121.223 -0.056 0.000 2.949 318 L HA 0.000 4.341 4.340 0.002 0.000 0.249 318 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 318 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502