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 1y9i_1_B DATA FIRST_RESID 6 DATA SEQUENCE KQSALESKAR SWLIERGVEI DDIAELVLFL QQKYHPGLEL DICRQNVEHV DATA SEQUENCE LRKREVQNAV LTGIQLDVXA EKGELVQPLQ NIISADEGLY GVDEILALSI DATA SEQUENCE VNVYGSIGFT NYGYIDKVKP GILAKLNEHD GIAVHTFLDD IVGAIAAAAA DATA SEQUENCE SRLAHSYHD 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.601 176.600 0.002 0.000 0.988 6 K CA 0.000 56.287 56.287 0.001 0.000 0.838 6 K CB 0.000 32.500 32.500 0.000 0.000 1.064 7 Q N 2.324 122.125 119.800 0.001 0.000 2.330 7 Q HA 0.086 4.426 4.340 -0.001 0.000 0.279 7 Q C -0.291 175.709 176.000 0.000 0.000 1.024 7 Q CA 0.181 55.986 55.803 0.003 0.000 0.900 7 Q CB 1.112 29.852 28.738 0.003 0.000 1.221 7 Q HN 0.410 nan 8.270 nan 0.000 0.396 8 S N 1.173 116.875 115.700 0.003 0.000 2.608 8 S HA 0.295 4.765 4.470 -0.001 0.000 0.261 8 S C 1.026 175.623 174.600 -0.004 0.000 1.314 8 S CA -0.248 57.952 58.200 -0.001 0.000 0.992 8 S CB 1.216 64.418 63.200 0.002 0.000 0.935 8 S HN 0.713 nan 8.310 nan 0.000 0.564 9 A N 0.689 123.503 122.820 -0.010 0.000 1.933 9 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 9 A C 2.032 179.608 177.584 -0.014 0.000 1.175 9 A CA 1.512 53.538 52.037 -0.019 0.000 0.628 9 A CB -1.058 17.925 19.000 -0.027 0.000 0.814 9 A HN 0.908 nan 8.150 nan 0.000 0.444 10 L N 0.143 121.364 121.223 -0.003 0.000 1.989 10 L HA -0.200 4.140 4.340 -0.001 0.000 0.211 10 L C 2.299 179.183 176.870 0.024 0.000 1.071 10 L CA 2.825 57.671 54.840 0.011 0.000 0.749 10 L CB -0.749 41.318 42.059 0.014 0.000 0.890 10 L HN 0.605 nan 8.230 nan 0.000 0.431 11 E N -1.436 118.777 120.200 0.021 0.000 2.072 11 E HA -0.228 4.122 4.350 -0.001 0.000 0.191 11 E C 2.267 178.884 176.600 0.028 0.000 0.985 11 E CA 1.176 57.594 56.400 0.029 0.000 0.801 11 E CB -0.156 29.558 29.700 0.023 0.000 0.750 11 E HN 0.591 nan 8.360 nan 0.000 0.452 12 S N 0.265 115.973 115.700 0.014 0.000 2.348 12 S HA -0.213 4.256 4.470 -0.001 0.000 0.221 12 S C 1.968 176.575 174.600 0.011 0.000 1.033 12 S CA 1.840 60.045 58.200 0.007 0.000 1.010 12 S CB -0.210 62.984 63.200 -0.009 0.000 0.891 12 S HN 0.096 nan 8.310 nan 0.000 0.442 13 K N 1.529 121.927 120.400 -0.004 0.000 2.097 13 K HA 0.167 4.487 4.320 -0.001 0.000 0.206 13 K C 2.030 178.684 176.600 0.089 0.000 1.049 13 K CA 1.550 57.825 56.287 -0.021 0.000 0.933 13 K CB -1.046 31.403 32.500 -0.085 0.000 0.717 13 K HN 0.357 nan 8.250 nan 0.000 0.442 14 A N 0.753 123.641 122.820 0.114 0.000 1.877 14 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 14 A C 2.186 179.861 177.584 0.152 0.000 1.186 14 A CA 1.784 53.921 52.037 0.167 0.000 0.620 14 A CB -0.489 18.581 19.000 0.115 0.000 0.822 14 A HN 0.360 nan 8.150 nan 0.000 0.443 15 R N 0.121 120.681 120.500 0.100 0.000 2.073 15 R HA -0.113 4.227 4.340 -0.001 0.000 0.234 15 R C 2.678 179.038 176.300 0.099 0.000 1.134 15 R CA 1.773 57.923 56.100 0.083 0.000 0.952 15 R CB -0.397 29.934 30.300 0.051 0.000 0.850 15 R HN 0.723 nan 8.270 nan 0.000 0.433 16 S N -0.379 115.378 115.700 0.095 0.000 2.402 16 S HA -0.151 4.318 4.470 -0.001 0.000 0.229 16 S C 1.668 176.384 174.600 0.192 0.000 1.021 16 S CA 0.494 58.752 58.200 0.096 0.000 0.974 16 S CB -0.360 62.861 63.200 0.035 0.000 0.800 16 S HN 0.414 nan 8.310 nan 0.000 0.484 17 W N 2.168 123.475 121.300 0.013 0.000 2.418 17 W HA 0.267 4.927 4.660 -0.000 0.000 0.292 17 W C 1.982 178.517 176.519 0.026 0.000 1.213 17 W CA -0.188 57.168 57.345 0.018 0.000 1.283 17 W CB -0.896 28.573 29.460 0.016 0.000 1.119 17 W HN 0.289 nan 8.180 nan 0.000 0.542 18 L N -0.215 121.137 121.223 0.215 0.000 1.989 18 L HA -0.290 4.049 4.340 -0.001 0.000 0.211 18 L C 2.396 179.314 176.870 0.080 0.000 1.071 18 L CA 1.634 56.530 54.840 0.093 0.000 0.749 18 L CB -0.951 41.154 42.059 0.076 0.000 0.890 18 L HN -0.152 nan 8.230 nan 0.000 0.431 19 I N -0.449 120.179 120.570 0.096 0.000 2.179 19 I HA -0.318 3.852 4.170 -0.001 0.000 0.242 19 I C 2.602 178.771 176.117 0.086 0.000 1.088 19 I CA 1.491 62.835 61.300 0.073 0.000 1.357 19 I CB -0.376 37.664 38.000 0.066 0.000 1.051 19 I HN 0.357 nan 8.210 nan 0.000 0.409 20 E N 1.052 121.336 120.200 0.139 0.000 2.153 20 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 20 E C 1.990 178.670 176.600 0.133 0.000 0.988 20 E CA 0.913 57.409 56.400 0.159 0.000 0.811 20 E CB 0.161 30.020 29.700 0.264 0.000 0.746 20 E HN 0.265 nan 8.360 nan 0.000 0.466 21 R N -0.799 119.764 120.500 0.105 0.000 2.313 21 R HA 0.055 4.394 4.340 -0.001 0.000 0.199 21 R C 1.171 177.498 176.300 0.044 0.000 0.958 21 R CA 0.839 56.980 56.100 0.069 0.000 1.047 21 R CB 0.366 30.663 30.300 -0.004 0.000 0.955 21 R HN 0.371 nan 8.270 nan 0.000 0.481 22 G N -0.080 108.736 108.800 0.027 0.000 2.138 22 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.193 22 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.193 22 G C -0.237 174.644 174.900 -0.032 0.000 0.998 22 G CA -0.083 45.014 45.100 -0.006 0.000 0.668 22 G HN 0.109 nan 8.290 nan 0.000 0.516 23 V N 1.519 121.422 119.914 -0.018 0.000 2.350 23 V HA 0.550 4.669 4.120 -0.001 0.000 0.285 23 V C -0.048 176.050 176.094 0.006 0.000 1.014 23 V CA -1.196 61.093 62.300 -0.019 0.000 0.831 23 V CB 1.625 33.432 31.823 -0.028 0.000 1.000 23 V HN 0.275 nan 8.190 nan 0.000 0.433 24 E N 3.217 123.420 120.200 0.004 0.000 2.283 24 E HA 0.398 4.747 4.350 -0.001 0.000 0.267 24 E C 0.950 177.559 176.600 0.015 0.000 1.045 24 E CA -0.718 55.690 56.400 0.013 0.000 0.884 24 E CB 1.806 31.513 29.700 0.011 0.000 1.106 24 E HN 0.316 nan 8.360 nan 0.000 0.408 25 I N 1.347 121.929 120.570 0.019 0.000 2.194 25 I HA -0.278 3.892 4.170 -0.001 0.000 0.246 25 I C 1.354 177.483 176.117 0.020 0.000 1.093 25 I CA 1.478 62.791 61.300 0.021 0.000 1.355 25 I CB -0.883 37.127 38.000 0.016 0.000 1.046 25 I HN 0.451 nan 8.210 nan 0.000 0.413 26 D N 0.939 121.350 120.400 0.017 0.000 2.182 26 D HA -0.172 4.468 4.640 -0.001 0.000 0.201 26 D C 1.824 178.135 176.300 0.018 0.000 0.986 26 D CA 1.000 55.011 54.000 0.019 0.000 0.847 26 D CB -0.187 40.623 40.800 0.016 0.000 0.942 26 D HN 0.320 nan 8.370 nan 0.000 0.467 27 D N -0.085 120.321 120.400 0.011 0.000 2.117 27 D HA -0.093 4.546 4.640 -0.001 0.000 0.197 27 D C 2.201 178.506 176.300 0.009 0.000 0.987 27 D CA 0.623 54.623 54.000 0.001 0.000 0.829 27 D CB -0.072 40.721 40.800 -0.012 0.000 0.961 27 D HN 0.315 nan 8.370 nan 0.000 0.460 28 I N 1.048 121.630 120.570 0.020 0.000 2.286 28 I HA -0.153 4.016 4.170 -0.001 0.000 0.245 28 I C 2.534 178.681 176.117 0.051 0.000 1.104 28 I CA 0.690 62.011 61.300 0.035 0.000 1.397 28 I CB -0.264 37.761 38.000 0.041 0.000 1.072 28 I HN -0.114 nan 8.210 nan 0.000 0.417 29 A N 0.520 123.368 122.820 0.046 0.000 1.972 29 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 29 A C 2.204 179.831 177.584 0.071 0.000 1.169 29 A CA 1.592 53.662 52.037 0.056 0.000 0.635 29 A CB -0.547 18.479 19.000 0.043 0.000 0.810 29 A HN 0.435 nan 8.150 nan 0.000 0.446 30 E N -0.465 119.772 120.200 0.061 0.000 2.274 30 E HA -0.063 4.286 4.350 -0.001 0.000 0.194 30 E C 1.781 178.449 176.600 0.114 0.000 0.996 30 E CA 0.559 57.006 56.400 0.077 0.000 0.840 30 E CB -0.160 29.569 29.700 0.048 0.000 0.772 30 E HN 0.665 nan 8.360 nan 0.000 0.491 31 L N 0.045 121.322 121.223 0.091 0.000 2.109 31 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 31 L C 2.358 179.357 176.870 0.216 0.000 1.086 31 L CA 0.531 55.444 54.840 0.120 0.000 0.760 31 L CB -0.275 41.825 42.059 0.068 0.000 0.910 31 L HN 0.044 nan 8.230 nan 0.000 0.437 32 V N -0.058 119.952 119.914 0.161 0.000 2.295 32 V HA -0.287 3.833 4.120 -0.001 0.000 0.246 32 V C 2.416 178.614 176.094 0.173 0.000 1.049 32 V CA 1.501 63.896 62.300 0.158 0.000 1.024 32 V CB -0.443 31.446 31.823 0.110 0.000 0.648 32 V HN 0.292 nan 8.190 nan 0.000 0.447 33 L N -0.291 121.028 121.223 0.160 0.000 2.042 33 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 33 L C 2.157 179.131 176.870 0.173 0.000 1.076 33 L CA 2.029 56.957 54.840 0.147 0.000 0.749 33 L CB -0.886 41.250 42.059 0.127 0.000 0.893 33 L HN 0.368 nan 8.230 nan 0.000 0.432 34 F N -0.750 119.241 119.950 0.068 0.000 2.171 34 F HA -0.190 4.336 4.527 -0.001 0.000 0.300 34 F C 1.991 177.845 175.800 0.091 0.000 1.090 34 F CA 1.586 59.628 58.000 0.070 0.000 1.293 34 F CB -0.090 38.952 39.000 0.070 0.000 1.013 34 F HN 0.053 nan 8.300 nan 0.000 0.486 35 L N -0.592 120.763 121.223 0.220 0.000 2.270 35 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 35 L C 1.633 178.567 176.870 0.106 0.000 1.104 35 L CA 0.581 55.514 54.840 0.155 0.000 0.804 35 L CB -0.394 41.822 42.059 0.262 0.000 0.937 35 L HN 0.115 nan 8.230 nan 0.000 0.450 36 Q N -0.660 119.216 119.800 0.126 0.000 2.219 36 Q HA 0.067 4.406 4.340 -0.001 0.000 0.209 36 Q C 1.587 177.653 176.000 0.109 0.000 0.854 36 Q CA -0.029 55.897 55.803 0.205 0.000 0.960 36 Q CB 0.803 29.678 28.738 0.229 0.000 1.116 36 Q HN 0.414 nan 8.270 nan 0.000 0.500 37 Q N 1.472 121.254 119.800 -0.030 0.000 2.030 37 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 37 Q C 1.911 177.818 176.000 -0.155 0.000 0.986 37 Q CA 1.613 57.372 55.803 -0.074 0.000 0.843 37 Q CB -0.082 28.581 28.738 -0.125 0.000 0.904 37 Q HN 0.520 nan 8.270 nan 0.000 0.420 38 K N -0.620 119.583 120.400 -0.328 0.000 2.152 38 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 38 K C 1.751 178.088 176.600 -0.439 0.000 1.048 38 K CA 1.625 57.647 56.287 -0.441 0.000 0.933 38 K CB -0.443 31.672 32.500 -0.641 0.000 0.721 38 K HN 0.186 nan 8.250 nan 0.000 0.447 39 Y N 0.515 120.734 120.300 -0.134 0.000 2.448 39 Y HA 0.093 4.642 4.550 -0.001 0.000 0.289 39 Y C 0.239 175.747 175.900 -0.654 0.000 1.114 39 Y CA 0.272 58.196 58.100 -0.294 0.000 1.235 39 Y CB 0.106 38.484 38.460 -0.136 0.000 1.045 39 Y HN 0.174 nan 8.280 nan 0.000 0.554 40 H N -1.924 117.101 119.070 -0.076 0.000 2.651 40 H HA 0.264 4.820 4.556 -0.001 0.000 0.252 40 H C -2.207 173.082 175.328 -0.064 0.000 1.365 40 H CA -2.041 53.922 56.048 -0.142 0.000 1.539 40 H CB 1.057 30.632 29.762 -0.311 0.000 1.621 40 H HN -0.111 nan 8.280 nan 0.000 0.526 41 P HA -0.178 nan 4.420 nan 0.000 0.216 41 P C 1.819 179.143 177.300 0.040 0.000 1.154 41 P CA 1.797 64.897 63.100 0.000 0.000 0.865 41 P CB 0.273 31.957 31.700 -0.028 0.000 0.789 42 G N -1.059 107.778 108.800 0.062 0.000 2.679 42 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.212 42 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.212 42 G C 0.399 175.364 174.900 0.108 0.000 1.137 42 G CA -0.229 44.918 45.100 0.079 0.000 0.787 42 G HN 0.224 nan 8.290 nan 0.000 0.534 43 L N 2.123 123.430 121.223 0.140 0.000 2.584 43 L HA 0.219 4.559 4.340 -0.001 0.000 0.272 43 L C 0.554 177.486 176.870 0.103 0.000 1.195 43 L CA -0.578 54.355 54.840 0.155 0.000 0.920 43 L CB 0.076 42.243 42.059 0.180 0.000 1.173 43 L HN 0.478 nan 8.230 nan 0.000 0.489 44 E N 3.540 123.793 120.200 0.088 0.000 2.232 44 E HA 0.209 4.558 4.350 -0.001 0.000 0.264 44 E C 0.622 177.258 176.600 0.060 0.000 0.973 44 E CA -0.897 55.541 56.400 0.065 0.000 0.849 44 E CB 1.025 30.756 29.700 0.052 0.000 1.198 44 E HN 0.527 nan 8.360 nan 0.000 0.407 45 L N 1.724 122.979 121.223 0.052 0.000 2.127 45 L HA -0.182 4.157 4.340 -0.001 0.000 0.211 45 L C 1.109 178.002 176.870 0.038 0.000 1.089 45 L CA 2.149 57.018 54.840 0.049 0.000 0.757 45 L CB -0.635 41.449 42.059 0.043 0.000 0.899 45 L HN 0.682 nan 8.230 nan 0.000 0.434 46 D N -0.366 120.053 120.400 0.032 0.000 2.092 46 D HA -0.246 4.394 4.640 -0.001 0.000 0.193 46 D C 2.237 178.549 176.300 0.019 0.000 0.994 46 D CA 2.081 56.094 54.000 0.022 0.000 0.828 46 D CB -0.234 40.578 40.800 0.020 0.000 0.963 46 D HN 0.403 nan 8.370 nan 0.000 0.450 47 I N 0.344 120.927 120.570 0.021 0.000 2.394 47 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 47 I C 2.007 178.133 176.117 0.015 0.000 1.136 47 I CA 0.484 61.789 61.300 0.008 0.000 1.425 47 I CB -0.176 37.822 38.000 -0.004 0.000 1.079 47 I HN 0.174 nan 8.210 nan 0.000 0.425 48 C N 0.663 119.983 119.300 0.033 0.000 2.436 48 C HA -0.126 4.334 4.460 -0.001 0.000 0.277 48 C C 2.900 177.911 174.990 0.035 0.000 1.241 48 C CA 0.687 59.730 59.018 0.042 0.000 1.721 48 C CB -1.155 26.621 27.740 0.061 0.000 2.043 48 C HN 0.429 nan 8.230 nan 0.000 0.472 49 R N 0.530 121.047 120.500 0.028 0.000 2.103 49 R HA -0.200 4.140 4.340 -0.001 0.000 0.242 49 R C 2.293 178.594 176.300 0.001 0.000 1.142 49 R CA 1.587 57.697 56.100 0.017 0.000 0.960 49 R CB -0.480 29.826 30.300 0.010 0.000 0.858 49 R HN 0.694 nan 8.270 nan 0.000 0.439 50 Q N 0.093 119.891 119.800 -0.002 0.000 2.096 50 Q HA -0.129 4.211 4.340 -0.001 0.000 0.204 50 Q C 1.857 177.874 176.000 0.028 0.000 0.982 50 Q CA 1.204 56.993 55.803 -0.023 0.000 0.850 50 Q CB -0.128 28.616 28.738 0.010 0.000 0.901 50 Q HN 0.398 nan 8.270 nan 0.000 0.422 51 N N -0.102 118.643 118.700 0.075 0.000 2.270 51 N HA -0.098 4.642 4.740 -0.001 0.000 0.181 51 N C 1.862 177.424 175.510 0.087 0.000 1.016 51 N CA 0.917 54.031 53.050 0.106 0.000 0.870 51 N CB 0.111 38.605 38.487 0.012 0.000 0.979 51 N HN 0.066 nan 8.380 nan 0.000 0.431 52 V N 2.207 122.153 119.914 0.054 0.000 2.343 52 V HA -0.168 3.951 4.120 -0.001 0.000 0.247 52 V C 2.282 178.407 176.094 0.052 0.000 1.051 52 V CA 1.453 63.788 62.300 0.058 0.000 1.036 52 V CB -0.359 31.491 31.823 0.045 0.000 0.654 52 V HN 0.201 nan 8.190 nan 0.000 0.451 53 E N -0.540 119.659 120.200 -0.002 0.000 2.058 53 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 53 E C 2.214 178.794 176.600 -0.033 0.000 0.997 53 E CA 1.454 57.821 56.400 -0.055 0.000 0.801 53 E CB -0.489 29.118 29.700 -0.154 0.000 0.746 53 E HN 0.662 nan 8.360 nan 0.000 0.450 54 H N 0.161 119.262 119.070 0.051 0.000 2.352 54 H HA -0.069 4.487 4.556 -0.001 0.000 0.299 54 H C 2.361 177.769 175.328 0.133 0.000 1.097 54 H CA 1.216 57.313 56.048 0.081 0.000 1.311 54 H CB -0.277 29.531 29.762 0.076 0.000 1.377 54 H HN -0.008 nan 8.280 nan 0.000 0.504 55 V N 1.277 121.353 119.914 0.271 0.000 2.343 55 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 55 V C 2.748 178.937 176.094 0.158 0.000 1.051 55 V CA 1.209 63.665 62.300 0.261 0.000 1.036 55 V CB -0.551 31.404 31.823 0.222 0.000 0.654 55 V HN 0.276 nan 8.190 nan 0.000 0.451 56 L N -0.500 120.791 121.223 0.114 0.000 2.456 56 L HA -0.065 4.275 4.340 -0.001 0.000 0.224 56 L C 2.463 179.374 176.870 0.069 0.000 1.148 56 L CA 1.015 55.903 54.840 0.080 0.000 0.825 56 L CB -0.432 41.662 42.059 0.059 0.000 0.937 56 L HN 0.277 nan 8.230 nan 0.000 0.450 57 R N -0.412 120.136 120.500 0.081 0.000 2.299 57 R HA 0.037 4.377 4.340 -0.001 0.000 0.197 57 R C 0.164 176.501 176.300 0.061 0.000 0.971 57 R CA 0.107 56.247 56.100 0.067 0.000 1.030 57 R CB 0.139 30.488 30.300 0.081 0.000 0.932 57 R HN 0.080 nan 8.270 nan 0.000 0.477 58 K N 1.528 121.967 120.400 0.064 0.000 2.297 58 K HA 0.049 4.368 4.320 -0.001 0.000 0.286 58 K C 0.762 177.375 176.600 0.023 0.000 1.053 58 K CA 0.061 56.367 56.287 0.031 0.000 0.940 58 K CB 1.360 33.867 32.500 0.012 0.000 1.019 58 K HN 0.044 nan 8.250 nan 0.000 0.475 59 R N 2.342 122.849 120.500 0.011 0.000 2.096 59 R HA -0.245 4.094 4.340 -0.001 0.000 0.240 59 R C 1.476 177.783 176.300 0.012 0.000 1.139 59 R CA 2.083 58.190 56.100 0.012 0.000 0.952 59 R CB 0.061 30.363 30.300 0.004 0.000 0.854 59 R HN 0.647 nan 8.270 nan 0.000 0.436 60 E N -0.219 119.981 120.200 -0.000 0.000 2.070 60 E HA -0.171 4.178 4.350 -0.001 0.000 0.197 60 E C 1.851 178.459 176.600 0.014 0.000 1.004 60 E CA 1.909 58.308 56.400 -0.000 0.000 0.805 60 E CB -0.067 29.622 29.700 -0.019 0.000 0.744 60 E HN 0.225 nan 8.360 nan 0.000 0.451 61 V N 0.501 120.427 119.914 0.021 0.000 2.307 61 V HA -0.290 3.830 4.120 -0.001 0.000 0.245 61 V C 2.338 178.460 176.094 0.046 0.000 1.045 61 V CA 2.228 64.551 62.300 0.038 0.000 1.024 61 V CB -0.634 31.222 31.823 0.055 0.000 0.651 61 V HN 0.335 nan 8.190 nan 0.000 0.449 62 Q N 0.017 119.845 119.800 0.047 0.000 2.096 62 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 62 Q C 2.240 178.274 176.000 0.058 0.000 0.982 62 Q CA 1.718 57.555 55.803 0.056 0.000 0.850 62 Q CB -0.305 28.463 28.738 0.049 0.000 0.901 62 Q HN 0.615 nan 8.270 nan 0.000 0.422 63 N N 0.516 119.241 118.700 0.042 0.000 2.120 63 N HA -0.148 4.592 4.740 -0.001 0.000 0.188 63 N C 1.669 177.203 175.510 0.040 0.000 1.024 63 N CA 1.466 54.539 53.050 0.039 0.000 0.852 63 N CB -0.371 38.131 38.487 0.025 0.000 1.003 63 N HN 0.268 nan 8.380 nan 0.000 0.424 64 A N 0.830 123.672 122.820 0.038 0.000 1.902 64 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 64 A C 2.563 180.173 177.584 0.044 0.000 1.181 64 A CA 1.229 53.290 52.037 0.039 0.000 0.623 64 A CB -0.777 18.247 19.000 0.038 0.000 0.818 64 A HN 0.099 nan 8.150 nan 0.000 0.443 65 V N 0.324 120.271 119.914 0.055 0.000 2.255 65 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 65 V C 2.595 178.725 176.094 0.061 0.000 1.051 65 V CA 2.060 64.395 62.300 0.058 0.000 1.018 65 V CB -0.799 31.073 31.823 0.081 0.000 0.641 65 V HN 0.573 nan 8.190 nan 0.000 0.445 66 L N -0.405 120.895 121.223 0.128 0.000 2.017 66 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 66 L C 2.644 179.587 176.870 0.121 0.000 1.073 66 L CA 2.093 57.076 54.840 0.238 0.000 0.745 66 L CB -1.159 41.037 42.059 0.229 0.000 0.894 66 L HN 0.379 nan 8.230 nan 0.000 0.432 67 T N -0.311 114.261 114.554 0.029 0.000 2.708 67 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 67 T C 1.825 176.384 174.700 -0.235 0.000 1.037 67 T CA 1.377 63.439 62.100 -0.062 0.000 1.146 67 T CB -0.576 68.260 68.868 -0.054 0.000 0.865 67 T HN 0.552 nan 8.240 nan 0.000 0.435 68 G N 1.269 109.939 108.800 -0.217 0.000 2.404 68 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.215 68 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.215 68 G C 1.549 176.241 174.900 -0.347 0.000 1.174 68 G CA 0.417 45.303 45.100 -0.355 0.000 0.780 68 G HN 0.481 nan 8.290 nan 0.000 0.537 69 I N 0.402 120.777 120.570 -0.324 0.000 2.226 69 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 69 I C 2.830 178.543 176.117 -0.673 0.000 1.100 69 I CA 1.448 62.396 61.300 -0.586 0.000 1.374 69 I CB -0.224 37.168 38.000 -1.014 0.000 1.057 69 I HN 0.208 nan 8.210 nan 0.000 0.413 70 Q N 1.529 121.038 119.800 -0.484 0.000 2.077 70 Q HA -0.209 4.131 4.340 -0.001 0.000 0.206 70 Q C 2.100 178.005 176.000 -0.159 0.000 0.989 70 Q CA 1.969 57.696 55.803 -0.126 0.000 0.853 70 Q CB -0.452 28.345 28.738 0.098 0.000 0.907 70 Q HN 0.498 nan 8.270 nan 0.000 0.418 71 L N 0.127 121.176 121.223 -0.291 0.000 2.093 71 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 71 L C 2.001 178.783 176.870 -0.146 0.000 1.085 71 L CA 1.277 55.952 54.840 -0.274 0.000 0.755 71 L CB -0.499 41.198 42.059 -0.604 0.000 0.904 71 L HN 0.238 nan 8.230 nan 0.000 0.435 72 D N -0.304 120.011 120.400 -0.141 0.000 2.097 72 D HA -0.087 4.552 4.640 -0.001 0.000 0.195 72 D C 1.283 177.514 176.300 -0.115 0.000 0.989 72 D CA 0.727 54.688 54.000 -0.065 0.000 0.827 72 D CB -0.250 40.501 40.800 -0.082 0.000 0.966 72 D HN -0.024 nan 8.370 nan 0.000 0.456 76 E N 0.694 120.858 120.200 -0.061 0.000 2.160 76 E HA -0.127 4.223 4.350 -0.001 0.000 0.195 76 E C 1.275 177.852 176.600 -0.037 0.000 0.991 76 E CA 1.361 57.722 56.400 -0.066 0.000 0.810 76 E CB -0.066 29.581 29.700 -0.088 0.000 0.742 76 E HN 0.594 nan 8.360 nan 0.000 0.466 77 K N -1.097 119.290 120.400 -0.023 0.000 2.404 77 K HA 0.100 4.419 4.320 -0.001 0.000 0.194 77 K C 0.769 177.363 176.600 -0.010 0.000 1.023 77 K CA 0.454 56.736 56.287 -0.009 0.000 1.094 77 K CB 0.833 33.336 32.500 0.005 0.000 0.841 77 K HN 0.202 nan 8.250 nan 0.000 0.523 78 G N 2.289 111.079 108.800 -0.017 0.000 2.221 78 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.265 78 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.265 78 G C 0.417 175.310 174.900 -0.010 0.000 1.041 78 G CA 0.268 45.359 45.100 -0.015 0.000 0.807 78 G HN 0.319 nan 8.290 nan 0.000 0.502 79 E N -0.848 119.347 120.200 -0.008 0.000 2.447 79 E HA 0.174 4.523 4.350 -0.001 0.000 0.195 79 E C 1.624 178.220 176.600 -0.005 0.000 1.028 79 E CA 0.087 56.485 56.400 -0.004 0.000 0.876 79 E CB 0.332 30.033 29.700 0.002 0.000 0.885 79 E HN 0.657 nan 8.360 nan 0.000 0.500 80 L N 1.491 122.707 121.223 -0.011 0.000 2.418 80 L HA 0.146 4.486 4.340 -0.001 0.000 0.265 80 L C 0.716 177.581 176.870 -0.009 0.000 1.143 80 L CA -0.796 54.038 54.840 -0.010 0.000 0.809 80 L CB 0.881 42.929 42.059 -0.018 0.000 1.124 80 L HN -0.159 nan 8.230 nan 0.000 0.456 81 V N -0.542 119.369 119.914 -0.004 0.000 2.924 81 V HA 0.203 4.323 4.120 -0.001 0.000 0.305 81 V C 0.092 176.182 176.094 -0.006 0.000 1.073 81 V CA -0.883 61.416 62.300 -0.002 0.000 1.098 81 V CB 0.802 32.627 31.823 0.004 0.000 1.000 81 V HN 0.672 nan 8.190 nan 0.000 0.484 82 Q N 3.645 123.442 119.800 -0.005 0.000 2.299 82 Q HA 0.378 4.718 4.340 -0.001 0.000 0.246 82 Q C -1.538 174.461 176.000 -0.001 0.000 0.935 82 Q CA -1.435 54.363 55.803 -0.007 0.000 0.887 82 Q CB 1.292 30.026 28.738 -0.007 0.000 1.223 82 Q HN 0.802 nan 8.270 nan 0.000 0.439 83 P HA 0.001 nan 4.420 nan 0.000 0.255 83 P C 1.081 178.363 177.300 -0.030 0.000 1.248 83 P CA 0.098 63.191 63.100 -0.012 0.000 0.807 83 P CB 0.378 32.076 31.700 -0.004 0.000 1.150 84 L N 1.058 122.266 121.223 -0.025 0.000 2.081 84 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 84 L C 2.619 179.438 176.870 -0.085 0.000 1.080 84 L CA 2.081 56.887 54.840 -0.056 0.000 0.754 84 L CB -1.274 40.777 42.059 -0.014 0.000 0.893 84 L HN -0.056 nan 8.230 nan 0.000 0.433 85 Q N -0.146 119.624 119.800 -0.051 0.000 2.045 85 Q HA -0.248 4.091 4.340 -0.001 0.000 0.206 85 Q C 2.028 177.992 176.000 -0.061 0.000 0.991 85 Q CA 2.400 58.174 55.803 -0.049 0.000 0.851 85 Q CB -0.469 28.251 28.738 -0.030 0.000 0.911 85 Q HN 0.575 nan 8.270 nan 0.000 0.418 86 N N -0.208 118.460 118.700 -0.054 0.000 2.188 86 N HA -0.080 4.659 4.740 -0.001 0.000 0.184 86 N C 1.868 177.332 175.510 -0.076 0.000 1.018 86 N CA 1.422 54.442 53.050 -0.050 0.000 0.858 86 N CB -0.249 38.218 38.487 -0.033 0.000 0.989 86 N HN 0.368 nan 8.380 nan 0.000 0.426 87 I N 0.938 121.440 120.570 -0.113 0.000 2.127 87 I HA -0.237 3.932 4.170 -0.001 0.000 0.241 87 I C 2.026 177.979 176.117 -0.273 0.000 1.075 87 I CA 1.103 62.292 61.300 -0.184 0.000 1.334 87 I CB -0.189 37.662 38.000 -0.248 0.000 1.040 87 I HN 0.040 nan 8.210 nan 0.000 0.405 88 I N 0.356 120.741 120.570 -0.308 0.000 2.286 88 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 88 I C 2.780 178.836 176.117 -0.103 0.000 1.104 88 I CA 1.484 62.637 61.300 -0.245 0.000 1.397 88 I CB -0.384 37.540 38.000 -0.128 0.000 1.072 88 I HN 0.302 nan 8.210 nan 0.000 0.417 89 S N 1.467 117.119 115.700 -0.080 0.000 2.399 89 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 89 S C 2.023 176.609 174.600 -0.023 0.000 1.022 89 S CA 0.979 59.147 58.200 -0.053 0.000 0.983 89 S CB -0.432 62.740 63.200 -0.047 0.000 0.803 89 S HN 0.396 nan 8.310 nan 0.000 0.480 90 A N 0.820 123.630 122.820 -0.017 0.000 2.218 90 A HA 0.256 4.576 4.320 -0.001 0.000 0.209 90 A C 0.866 178.494 177.584 0.074 0.000 1.168 90 A CA 0.636 52.692 52.037 0.032 0.000 0.804 90 A CB -0.623 18.379 19.000 0.003 0.000 0.834 90 A HN 0.498 nan 8.150 nan 0.000 0.482 91 D N 0.634 121.056 120.400 0.037 0.000 2.705 91 D HA -0.120 4.519 4.640 -0.001 0.000 0.240 91 D C -0.533 175.801 176.300 0.056 0.000 1.137 91 D CA 0.599 54.642 54.000 0.071 0.000 0.677 91 D CB -1.397 39.553 40.800 0.250 0.000 1.049 91 D HN 0.496 nan 8.370 nan 0.000 0.427 92 E N -0.465 119.745 120.200 0.017 0.000 2.608 92 E HA 0.118 4.468 4.350 -0.001 0.000 0.259 92 E C 1.691 178.329 176.600 0.064 0.000 0.951 92 E CA 0.892 57.311 56.400 0.032 0.000 0.945 92 E CB 0.319 30.036 29.700 0.028 0.000 0.916 92 E HN 0.493 nan 8.360 nan 0.000 0.477 93 G N 3.441 112.260 108.800 0.031 0.000 2.450 93 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.220 93 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.220 93 G C 1.237 176.158 174.900 0.034 0.000 1.130 93 G CA 0.289 45.402 45.100 0.021 0.000 0.760 93 G HN 0.464 nan 8.290 nan 0.000 0.557 94 L N -0.645 120.608 121.223 0.051 0.000 2.612 94 L HA 0.282 4.621 4.340 -0.001 0.000 0.230 94 L C 0.395 177.313 176.870 0.081 0.000 1.140 94 L CA -0.545 54.324 54.840 0.047 0.000 0.896 94 L CB 0.014 42.096 42.059 0.038 0.000 1.065 94 L HN 0.192 nan 8.230 nan 0.000 0.447 95 Y N 0.463 120.746 120.300 -0.029 0.000 2.425 95 Y HA 0.436 4.985 4.550 -0.001 0.000 0.347 95 Y C 1.052 176.916 175.900 -0.059 0.000 0.976 95 Y CA -0.959 57.121 58.100 -0.034 0.000 1.190 95 Y CB 1.357 39.796 38.460 -0.036 0.000 1.136 95 Y HN -0.066 nan 8.280 nan 0.000 0.517 96 G N 3.953 112.502 108.800 -0.418 0.000 3.575 96 G HA2 0.086 4.046 3.960 -0.001 0.000 0.273 96 G HA3 0.086 4.046 3.960 -0.001 0.000 0.273 96 G C 0.766 175.412 174.900 -0.424 0.000 1.053 96 G CA 0.172 45.074 45.100 -0.329 0.000 0.803 96 G HN 0.633 nan 8.290 nan 0.000 0.528 97 V N 1.787 121.223 119.914 -0.797 0.000 2.515 97 V HA -0.140 3.979 4.120 -0.001 0.000 0.250 97 V C 2.694 178.659 176.094 -0.214 0.000 1.058 97 V CA 2.103 64.136 62.300 -0.445 0.000 1.064 97 V CB -0.136 31.443 31.823 -0.407 0.000 0.675 97 V HN 0.586 nan 8.190 nan 0.000 0.461 98 D N 0.399 120.512 120.400 -0.478 0.000 2.178 98 D HA -0.218 4.422 4.640 -0.001 0.000 0.202 98 D C 1.761 177.972 176.300 -0.148 0.000 0.974 98 D CA 1.141 54.821 54.000 -0.532 0.000 0.841 98 D CB -0.177 40.073 40.800 -0.918 0.000 0.953 98 D HN 0.439 nan 8.370 nan 0.000 0.478 99 E N 0.551 120.680 120.200 -0.117 0.000 2.152 99 E HA 0.036 4.386 4.350 -0.001 0.000 0.192 99 E C 2.306 178.884 176.600 -0.037 0.000 0.983 99 E CA 0.271 56.675 56.400 0.005 0.000 0.818 99 E CB -0.184 29.534 29.700 0.029 0.000 0.758 99 E HN 0.375 nan 8.360 nan 0.000 0.467 100 I N 0.076 120.607 120.570 -0.065 0.000 2.179 100 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 100 I C 2.075 178.175 176.117 -0.029 0.000 1.088 100 I CA 0.582 61.849 61.300 -0.055 0.000 1.357 100 I CB -0.116 37.851 38.000 -0.056 0.000 1.051 100 I HN 0.155 nan 8.210 nan 0.000 0.409 101 L N 0.997 122.236 121.223 0.026 0.000 2.083 101 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 101 L C 2.557 179.426 176.870 -0.003 0.000 1.083 101 L CA 2.045 56.921 54.840 0.060 0.000 0.752 101 L CB -0.857 41.317 42.059 0.192 0.000 0.899 101 L HN 0.201 nan 8.230 nan 0.000 0.433 102 A N -0.859 121.931 122.820 -0.050 0.000 1.883 102 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 102 A C 2.251 179.645 177.584 -0.317 0.000 1.186 102 A CA 1.945 53.867 52.037 -0.191 0.000 0.624 102 A CB -1.007 17.835 19.000 -0.264 0.000 0.822 102 A HN 0.427 nan 8.150 nan 0.000 0.444 103 L N 0.878 121.929 121.223 -0.288 0.000 2.131 103 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 103 L C 2.768 179.593 176.870 -0.075 0.000 1.092 103 L CA 2.377 57.081 54.840 -0.226 0.000 0.759 103 L CB -0.449 41.497 42.059 -0.188 0.000 0.903 103 L HN 0.550 nan 8.230 nan 0.000 0.435 104 S N -1.343 114.326 115.700 -0.053 0.000 2.423 104 S HA -0.141 4.328 4.470 -0.001 0.000 0.231 104 S C 1.969 176.567 174.600 -0.003 0.000 1.014 104 S CA 1.300 59.494 58.200 -0.010 0.000 0.965 104 S CB -0.736 62.461 63.200 -0.004 0.000 0.785 104 S HN 0.509 nan 8.310 nan 0.000 0.495 105 I N 1.147 121.704 120.570 -0.021 0.000 2.277 105 I HA -0.070 4.099 4.170 -0.001 0.000 0.243 105 I C 2.390 178.529 176.117 0.037 0.000 1.094 105 I CA 0.772 62.075 61.300 0.005 0.000 1.393 105 I CB -0.411 37.587 38.000 -0.004 0.000 1.078 105 I HN 0.187 nan 8.210 nan 0.000 0.417 106 V N 1.054 120.977 119.914 0.015 0.000 2.392 106 V HA -0.313 3.807 4.120 -0.001 0.000 0.249 106 V C 1.867 178.058 176.094 0.161 0.000 1.059 106 V CA 2.208 64.573 62.300 0.108 0.000 1.051 106 V CB -1.100 30.802 31.823 0.132 0.000 0.658 106 V HN 0.476 nan 8.190 nan 0.000 0.455 107 N N -0.241 118.546 118.700 0.145 0.000 2.453 107 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 107 N C 1.596 177.113 175.510 0.012 0.000 1.041 107 N CA 0.708 53.829 53.050 0.119 0.000 0.900 107 N CB -0.056 38.505 38.487 0.123 0.000 0.961 107 N HN 0.330 nan 8.380 nan 0.000 0.443 108 V N -0.182 119.714 119.914 -0.030 0.000 2.688 108 V HA -0.212 3.908 4.120 -0.001 0.000 0.256 108 V C 0.489 176.335 176.094 -0.414 0.000 1.084 108 V CA 1.492 63.667 62.300 -0.209 0.000 1.103 108 V CB -0.487 31.203 31.823 -0.222 0.000 0.688 108 V HN 0.412 nan 8.190 nan 0.000 0.480 109 Y N -0.425 119.887 120.300 0.019 0.000 2.682 109 Y HA 0.558 5.108 4.550 -0.001 0.000 0.251 109 Y C 1.032 176.949 175.900 0.028 0.000 1.172 109 Y CA 0.060 58.172 58.100 0.021 0.000 1.186 109 Y CB 0.654 39.154 38.460 0.067 0.000 1.216 109 Y HN 0.263 nan 8.280 nan 0.000 0.540 110 G N 0.031 108.865 108.800 0.057 0.000 2.707 110 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.686 110 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.686 110 G C 0.795 175.525 174.900 -0.284 0.000 1.315 110 G CA -0.224 44.846 45.100 -0.051 0.000 0.832 110 G HN 0.399 nan 8.290 nan 0.000 0.573 111 S N -0.656 114.712 115.700 -0.553 0.000 2.474 111 S HA -0.103 4.367 4.470 -0.001 0.000 0.235 111 S C 2.507 176.590 174.600 -0.861 0.000 0.997 111 S CA 1.788 59.152 58.200 -1.393 0.000 0.949 111 S CB -0.529 62.119 63.200 -0.920 0.000 0.766 111 S HN 1.705 nan 8.310 nan 0.000 0.517 112 I N -0.717 119.638 120.570 -0.358 0.000 3.083 112 I HA 0.206 4.376 4.170 -0.001 0.000 0.273 112 I C 1.889 177.952 176.117 -0.090 0.000 1.297 112 I CA 0.894 62.084 61.300 -0.184 0.000 1.452 112 I CB -0.788 37.123 38.000 -0.148 0.000 1.078 112 I HN 0.302 nan 8.210 nan 0.000 0.484 113 G N 0.355 109.109 108.800 -0.078 0.000 2.838 113 G HA2 0.018 3.977 3.960 -0.001 0.000 0.210 113 G HA3 0.018 3.977 3.960 -0.001 0.000 0.210 113 G C 1.071 176.149 174.900 0.296 0.000 1.153 113 G CA -0.124 45.041 45.100 0.109 0.000 0.778 113 G HN 0.246 nan 8.290 nan 0.000 0.539 114 F N 2.355 122.389 119.950 0.140 0.000 2.091 114 F HA -0.112 4.415 4.527 -0.001 0.000 0.299 114 F C 2.886 178.802 175.800 0.194 0.000 1.103 114 F CA 1.360 59.469 58.000 0.181 0.000 1.228 114 F CB -1.382 37.695 39.000 0.128 0.000 0.984 114 F HN 0.052 nan 8.300 nan 0.000 0.477 115 T N 0.361 115.116 114.554 0.336 0.000 2.652 115 T HA -0.211 4.139 4.350 -0.001 0.000 0.267 115 T C 1.847 176.690 174.700 0.239 0.000 1.039 115 T CA 1.683 63.918 62.100 0.226 0.000 1.153 115 T CB -0.425 68.525 68.868 0.137 0.000 0.863 115 T HN 0.139 nan 8.240 nan 0.000 0.428 116 N N 0.326 119.173 118.700 0.245 0.000 2.223 116 N HA -0.087 4.652 4.740 -0.001 0.000 0.185 116 N C 1.580 177.277 175.510 0.311 0.000 1.016 116 N CA 0.897 54.118 53.050 0.285 0.000 0.863 116 N CB -0.466 38.169 38.487 0.247 0.000 0.983 116 N HN 0.503 nan 8.380 nan 0.000 0.429 117 Y N 1.157 121.578 120.300 0.202 0.000 2.145 117 Y HA -0.046 4.504 4.550 -0.000 0.000 0.286 117 Y C 2.315 178.294 175.900 0.131 0.000 1.145 117 Y CA 1.869 60.065 58.100 0.159 0.000 1.148 117 Y CB -0.849 37.706 38.460 0.157 0.000 0.981 117 Y HN -0.023 nan 8.280 nan 0.000 0.507 118 G N -0.992 107.687 108.800 -0.201 0.000 2.402 118 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.216 118 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.216 118 G C 1.623 176.458 174.900 -0.108 0.000 1.162 118 G CA 0.952 45.871 45.100 -0.300 0.000 0.777 118 G HN 0.559 nan 8.290 nan 0.000 0.539 119 Y N 0.871 121.141 120.300 -0.051 0.000 2.114 119 Y HA -0.084 4.465 4.550 -0.001 0.000 0.284 119 Y C 2.466 178.372 175.900 0.010 0.000 1.143 119 Y CA 1.488 59.592 58.100 0.007 0.000 1.135 119 Y CB -0.346 38.157 38.460 0.070 0.000 0.980 119 Y HN 0.150 nan 8.280 nan 0.000 0.499 120 I N 0.677 121.228 120.570 -0.032 0.000 2.394 120 I HA -0.227 3.943 4.170 -0.001 0.000 0.251 120 I C 1.988 177.997 176.117 -0.179 0.000 1.136 120 I CA 1.971 63.203 61.300 -0.113 0.000 1.425 120 I CB -0.604 37.440 38.000 0.074 0.000 1.079 120 I HN 0.352 nan 8.210 nan 0.000 0.425 121 D N -0.363 119.916 120.400 -0.202 0.000 2.219 121 D HA -0.172 4.468 4.640 -0.001 0.000 0.205 121 D C 2.019 178.205 176.300 -0.190 0.000 0.970 121 D CA 1.121 54.993 54.000 -0.213 0.000 0.851 121 D CB 0.178 40.749 40.800 -0.382 0.000 0.943 121 D HN 0.090 nan 8.370 nan 0.000 0.488 122 K N -0.214 120.058 120.400 -0.213 0.000 2.098 122 K HA 0.058 4.378 4.320 -0.001 0.000 0.203 122 K C 2.146 178.630 176.600 -0.193 0.000 1.051 122 K CA 0.405 56.588 56.287 -0.174 0.000 0.957 122 K CB -0.440 31.977 32.500 -0.138 0.000 0.738 122 K HN 0.138 nan 8.250 nan 0.000 0.447 123 V N 1.453 121.186 119.914 -0.303 0.000 2.453 123 V HA -0.100 4.019 4.120 -0.001 0.000 0.247 123 V C 0.400 176.362 176.094 -0.220 0.000 1.048 123 V CA 0.655 62.783 62.300 -0.287 0.000 1.049 123 V CB -0.741 30.810 31.823 -0.452 0.000 0.672 123 V HN 0.433 nan 8.190 nan 0.000 0.457 124 K N -0.302 119.965 120.400 -0.221 0.000 3.419 124 K HA -0.162 4.157 4.320 -0.001 0.000 0.272 124 K C -2.316 174.162 176.600 -0.203 0.000 0.973 124 K CA 0.344 56.526 56.287 -0.175 0.000 0.749 124 K CB -1.523 30.909 32.500 -0.113 0.000 1.403 124 K HN 0.480 nan 8.250 nan 0.000 0.456 125 P HA 0.168 nan 4.420 nan 0.000 0.279 125 P C 1.096 178.236 177.300 -0.267 0.000 1.276 125 P CA 0.703 63.589 63.100 -0.357 0.000 0.801 125 P CB 1.044 32.301 31.700 -0.738 0.000 1.127 126 G N 1.003 109.675 108.800 -0.214 0.000 2.634 126 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.309 126 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.309 126 G C 0.926 175.762 174.900 -0.106 0.000 1.265 126 G CA 0.614 45.630 45.100 -0.140 0.000 0.998 126 G HN 0.534 nan 8.290 nan 0.000 0.551 127 I N 1.406 121.923 120.570 -0.090 0.000 2.335 127 I HA -0.043 4.127 4.170 -0.001 0.000 0.251 127 I C 2.656 178.715 176.117 -0.097 0.000 1.129 127 I CA 1.904 63.154 61.300 -0.083 0.000 1.402 127 I CB -0.331 37.627 38.000 -0.069 0.000 1.069 127 I HN 0.465 nan 8.210 nan 0.000 0.424 128 L N 0.023 121.187 121.223 -0.098 0.000 2.131 128 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 128 L C 2.631 179.453 176.870 -0.080 0.000 1.092 128 L CA 1.133 55.920 54.840 -0.089 0.000 0.759 128 L CB -1.009 40.995 42.059 -0.090 0.000 0.903 128 L HN 0.322 nan 8.230 nan 0.000 0.435 129 A N -0.021 122.748 122.820 -0.085 0.000 1.898 129 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 129 A C 2.255 179.813 177.584 -0.043 0.000 1.181 129 A CA 1.243 53.243 52.037 -0.061 0.000 0.620 129 A CB -0.207 18.753 19.000 -0.068 0.000 0.819 129 A HN 0.185 nan 8.150 nan 0.000 0.442 130 K N -0.002 120.362 120.400 -0.060 0.000 2.283 130 K HA 0.058 4.378 4.320 -0.001 0.000 0.202 130 K C 1.428 177.981 176.600 -0.078 0.000 1.048 130 K CA 0.738 56.991 56.287 -0.056 0.000 0.948 130 K CB -0.453 32.008 32.500 -0.066 0.000 0.742 130 K HN 0.550 nan 8.250 nan 0.000 0.458 131 L N 0.584 121.733 121.223 -0.123 0.000 2.592 131 L HA 0.084 4.424 4.340 -0.001 0.000 0.227 131 L C 1.197 178.039 176.870 -0.047 0.000 1.127 131 L CA 0.119 54.843 54.840 -0.193 0.000 0.884 131 L CB -0.073 41.815 42.059 -0.284 0.000 1.065 131 L HN 0.111 nan 8.230 nan 0.000 0.457 132 N N 0.358 119.059 118.700 0.002 0.000 2.480 132 N HA 0.055 4.795 4.740 -0.001 0.000 0.281 132 N C 0.580 176.225 175.510 0.224 0.000 1.381 132 N CA 0.069 53.181 53.050 0.103 0.000 0.903 132 N CB 0.637 39.197 38.487 0.121 0.000 1.274 132 N HN 0.347 nan 8.380 nan 0.000 0.505 133 E N -0.556 119.719 120.200 0.124 0.000 2.318 133 E HA -0.034 4.316 4.350 -0.001 0.000 0.193 133 E C -0.532 176.193 176.600 0.208 0.000 0.998 133 E CA 0.120 56.601 56.400 0.135 0.000 0.859 133 E CB -0.031 29.707 29.700 0.063 0.000 0.812 133 E HN 0.385 nan 8.360 nan 0.000 0.492 134 H N 1.507 120.592 119.070 0.025 0.000 2.499 134 H HA -0.116 4.440 4.556 -0.000 0.000 0.321 134 H C 0.036 175.365 175.328 0.002 0.000 1.026 134 H CA 0.841 56.895 56.048 0.009 0.000 1.077 134 H CB -1.386 28.375 29.762 -0.001 0.000 1.612 134 H HN 0.355 nan 8.280 nan 0.000 0.374 135 D N -0.622 119.814 120.400 0.059 0.000 2.336 135 D HA 0.135 4.774 4.640 -0.001 0.000 0.229 135 D C 1.872 178.186 176.300 0.024 0.000 1.061 135 D CA 0.551 54.574 54.000 0.039 0.000 0.875 135 D CB -0.134 40.680 40.800 0.023 0.000 0.904 135 D HN 0.720 nan 8.370 nan 0.000 0.525 136 G N -0.064 108.751 108.800 0.024 0.000 2.162 136 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.260 136 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.260 136 G C 0.755 175.648 174.900 -0.013 0.000 0.976 136 G CA 0.685 45.791 45.100 0.010 0.000 0.655 136 G HN 0.487 nan 8.290 nan 0.000 0.533 137 I N -0.503 120.051 120.570 -0.027 0.000 3.878 137 I HA 0.438 4.607 4.170 -0.001 0.000 0.273 137 I C 1.620 177.692 176.117 -0.076 0.000 1.165 137 I CA 0.370 61.647 61.300 -0.038 0.000 1.360 137 I CB -0.021 37.965 38.000 -0.023 0.000 1.539 137 I HN 0.284 nan 8.210 nan 0.000 0.447 138 A N 1.747 124.508 122.820 -0.098 0.000 2.340 138 A HA 0.613 4.933 4.320 -0.001 0.000 0.268 138 A C -0.512 176.893 177.584 -0.299 0.000 1.100 138 A CA -0.040 51.876 52.037 -0.201 0.000 0.803 138 A CB 0.616 19.525 19.000 -0.151 0.000 1.043 138 A HN 0.047 nan 8.150 nan 0.000 0.488 139 V N 3.651 123.299 119.914 -0.444 0.000 2.483 139 V HA 0.381 4.500 4.120 -0.001 0.000 0.297 139 V C -0.356 175.411 176.094 -0.546 0.000 1.027 139 V CA -0.435 61.642 62.300 -0.371 0.000 0.855 139 V CB 1.328 33.032 31.823 -0.199 0.000 0.995 139 V HN 0.978 nan 8.190 nan 0.000 0.424 140 H N 2.292 121.289 119.070 -0.122 0.000 2.637 140 H HA 0.161 4.716 4.556 -0.001 0.000 0.245 140 H C 1.450 176.747 175.328 -0.052 0.000 1.190 140 H CA -0.055 55.943 56.048 -0.084 0.000 0.934 140 H CB 0.908 30.605 29.762 -0.108 0.000 1.950 140 H HN 0.606 nan 8.280 nan 0.000 0.614 141 T N 0.046 114.621 114.554 0.036 0.000 2.699 141 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 141 T C 1.664 176.328 174.700 -0.061 0.000 1.036 141 T CA 1.595 63.692 62.100 -0.005 0.000 1.147 141 T CB -0.118 68.738 68.868 -0.019 0.000 0.862 141 T HN 0.226 nan 8.240 nan 0.000 0.446 142 F N -0.127 119.848 119.950 0.043 0.000 2.317 142 F HA 0.236 4.763 4.527 -0.000 0.000 0.293 142 F C 1.958 177.776 175.800 0.030 0.000 1.085 142 F CA -0.035 57.992 58.000 0.045 0.000 1.390 142 F CB -0.358 38.651 39.000 0.015 0.000 1.077 142 F HN 0.022 nan 8.300 nan 0.000 0.517 143 L N 1.143 122.485 121.223 0.198 0.000 2.042 143 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 143 L C 1.917 178.826 176.870 0.065 0.000 1.076 143 L CA 2.166 57.070 54.840 0.107 0.000 0.749 143 L CB -1.018 41.104 42.059 0.104 0.000 0.893 143 L HN 0.231 nan 8.230 nan 0.000 0.432 144 D N -1.754 118.681 120.400 0.059 0.000 2.123 144 D HA -0.225 4.414 4.640 -0.001 0.000 0.196 144 D C 1.606 177.954 176.300 0.080 0.000 0.992 144 D CA 1.666 55.687 54.000 0.035 0.000 0.833 144 D CB -0.706 40.110 40.800 0.026 0.000 0.954 144 D HN 0.412 nan 8.370 nan 0.000 0.455 145 D N 0.098 120.563 120.400 0.108 0.000 2.149 145 D HA -0.038 4.601 4.640 -0.001 0.000 0.201 145 D C 2.302 178.700 176.300 0.163 0.000 0.972 145 D CA 0.511 54.634 54.000 0.205 0.000 0.835 145 D CB 0.014 40.919 40.800 0.174 0.000 0.966 145 D HN 0.312 nan 8.370 nan 0.000 0.476 146 I N 0.859 121.493 120.570 0.107 0.000 2.226 146 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 146 I C 2.514 178.676 176.117 0.075 0.000 1.100 146 I CA 0.676 62.022 61.300 0.077 0.000 1.374 146 I CB -0.065 37.982 38.000 0.078 0.000 1.057 146 I HN -0.135 nan 8.210 nan 0.000 0.413 147 V N 0.759 120.716 119.914 0.071 0.000 2.358 147 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 147 V C 2.537 178.688 176.094 0.095 0.000 1.047 147 V CA 2.172 64.509 62.300 0.060 0.000 1.035 147 V CB -1.307 30.529 31.823 0.021 0.000 0.658 147 V HN 0.575 nan 8.190 nan 0.000 0.452 148 G N -0.560 108.324 108.800 0.140 0.000 2.408 148 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.217 148 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.217 148 G C 1.735 176.807 174.900 0.286 0.000 1.150 148 G CA 0.977 46.204 45.100 0.212 0.000 0.776 148 G HN 0.598 nan 8.290 nan 0.000 0.542 149 A N 0.644 123.593 122.820 0.215 0.000 1.930 149 A HA 0.133 4.453 4.320 -0.001 0.000 0.217 149 A C 2.365 180.006 177.584 0.095 0.000 1.175 149 A CA 1.017 53.087 52.037 0.056 0.000 0.627 149 A CB -0.280 18.621 19.000 -0.165 0.000 0.815 149 A HN 0.368 nan 8.150 nan 0.000 0.443 150 I N -0.320 120.308 120.570 0.096 0.000 2.315 150 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 150 I C 2.951 179.138 176.117 0.116 0.000 1.117 150 I CA 0.952 62.313 61.300 0.102 0.000 1.404 150 I CB -0.307 37.744 38.000 0.085 0.000 1.071 150 I HN 0.363 nan 8.210 nan 0.000 0.419 151 A N 0.825 123.718 122.820 0.123 0.000 1.877 151 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 151 A C 2.558 180.231 177.584 0.149 0.000 1.186 151 A CA 1.826 53.940 52.037 0.129 0.000 0.620 151 A CB -0.836 18.243 19.000 0.132 0.000 0.822 151 A HN 0.416 nan 8.150 nan 0.000 0.443 152 A N -0.140 122.792 122.820 0.187 0.000 1.902 152 A HA 0.143 4.462 4.320 -0.001 0.000 0.217 152 A C 2.511 180.192 177.584 0.163 0.000 1.181 152 A CA 2.192 54.352 52.037 0.205 0.000 0.623 152 A CB -1.029 18.143 19.000 0.287 0.000 0.818 152 A HN 1.055 nan 8.150 nan 0.000 0.443 153 A N -0.137 122.782 122.820 0.165 0.000 1.877 153 A HA 0.162 4.482 4.320 -0.001 0.000 0.216 153 A C 2.525 180.151 177.584 0.070 0.000 1.186 153 A CA 2.127 54.282 52.037 0.196 0.000 0.620 153 A CB -1.080 18.084 19.000 0.273 0.000 0.822 153 A HN 1.093 nan 8.150 nan 0.000 0.443 154 A N -0.142 122.712 122.820 0.057 0.000 1.940 154 A HA 0.126 4.445 4.320 -0.001 0.000 0.219 154 A C 2.487 180.045 177.584 -0.043 0.000 1.176 154 A CA 2.176 54.202 52.037 -0.019 0.000 0.631 154 A CB -0.980 18.045 19.000 0.042 0.000 0.814 154 A HN 1.078 nan 8.150 nan 0.000 0.446 155 A N -0.747 122.089 122.820 0.028 0.000 1.930 155 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 155 A C 2.429 180.005 177.584 -0.014 0.000 1.175 155 A CA 1.980 54.042 52.037 0.041 0.000 0.627 155 A CB -0.771 18.291 19.000 0.104 0.000 0.815 155 A HN 0.445 nan 8.150 nan 0.000 0.443 156 S N -0.936 114.751 115.700 -0.021 0.000 2.368 156 S HA -0.143 4.327 4.470 -0.001 0.000 0.224 156 S C 2.081 176.624 174.600 -0.094 0.000 1.029 156 S CA 1.293 59.464 58.200 -0.048 0.000 0.988 156 S CB -0.306 62.935 63.200 0.068 0.000 0.838 156 S HN 0.669 nan 8.310 nan 0.000 0.462 157 R N 0.583 120.903 120.500 -0.300 0.000 2.081 157 R HA -0.066 4.274 4.340 -0.001 0.000 0.235 157 R C 2.255 178.435 176.300 -0.201 0.000 1.131 157 R CA 1.121 56.938 56.100 -0.472 0.000 0.960 157 R CB -0.401 29.329 30.300 -0.951 0.000 0.856 157 R HN 0.306 nan 8.270 nan 0.000 0.436 158 L N 0.793 121.917 121.223 -0.164 0.000 2.046 158 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 158 L C 2.282 179.120 176.870 -0.053 0.000 1.077 158 L CA 2.106 56.870 54.840 -0.126 0.000 0.747 158 L CB -0.756 41.274 42.059 -0.048 0.000 0.896 158 L HN 0.264 nan 8.230 nan 0.000 0.432 159 A N -1.402 121.388 122.820 -0.051 0.000 1.908 159 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 159 A C 2.225 179.759 177.584 -0.084 0.000 1.181 159 A CA 1.855 53.850 52.037 -0.069 0.000 0.627 159 A CB -0.961 17.910 19.000 -0.216 0.000 0.818 159 A HN 0.657 nan 8.150 nan 0.000 0.445 160 H N 0.386 119.432 119.070 -0.040 0.000 2.387 160 H HA -0.105 4.450 4.556 -0.001 0.000 0.299 160 H C 2.757 178.079 175.328 -0.010 0.000 1.090 160 H CA 1.891 57.912 56.048 -0.044 0.000 1.332 160 H CB -0.431 29.293 29.762 -0.063 0.000 1.386 160 H HN 0.707 nan 8.280 nan 0.000 0.516 161 S N 0.390 116.112 115.700 0.035 0.000 2.383 161 S HA -0.173 4.296 4.470 -0.001 0.000 0.227 161 S C 1.204 175.777 174.600 -0.045 0.000 1.026 161 S CA 0.607 58.768 58.200 -0.064 0.000 0.981 161 S CB -0.719 62.352 63.200 -0.216 0.000 0.818 161 S HN 0.242 nan 8.310 nan 0.000 0.472 162 Y N 2.443 122.739 120.300 -0.007 0.000 3.103 162 Y HA 0.295 4.845 4.550 -0.001 0.000 0.389 162 Y C 1.399 177.372 175.900 0.121 0.000 1.082 162 Y CA -0.204 57.903 58.100 0.012 0.000 1.987 162 Y CB -0.758 37.648 38.460 -0.090 0.000 2.096 162 Y HN 0.554 nan 8.280 nan 0.000 0.423 163 H N -2.019 117.127 119.070 0.127 0.000 2.209 163 H HA 0.047 4.603 4.556 -0.001 0.000 0.147 163 H C -0.361 175.002 175.328 0.059 0.000 0.967 163 H CA 1.007 57.108 56.048 0.087 0.000 0.630 163 H CB 0.491 30.292 29.762 0.066 0.000 0.569 163 H HN 0.326 nan 8.280 nan 0.000 0.404 164 D N 0.000 120.539 120.400 0.232 0.000 6.856 164 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 164 D CA 0.000 54.088 54.000 0.147 0.000 0.868 164 D CB 0.000 40.842 40.800 0.070 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683