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 1ha7_1_X DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDA VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXXXAYTSRR MAACLRDMEI ILRYVTYAVF DATA SEQUENCE AGDASVLEDR CLNGLRETYL ALGTPGSSVA VGVGKMKEAA LAIVNDPAGI DATA SEQUENCE TPGDCSALAS EIASYFDRAC AAVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.038 176.300 -0.437 0.000 1.140 1 M CA 0.000 55.114 55.300 -0.310 0.000 0.988 1 M CB 0.000 32.518 32.600 -0.137 0.000 1.302 2 F N 2.023 121.983 119.950 0.017 0.000 2.546 2 F HA 0.587 5.114 4.527 -0.000 0.000 0.320 2 F C 0.006 175.822 175.800 0.026 0.000 1.076 2 F CA -0.264 57.751 58.000 0.025 0.000 0.928 2 F CB 1.693 40.706 39.000 0.021 0.000 1.189 2 F HN 0.613 nan 8.300 nan 0.000 0.465 3 D N 0.682 121.233 120.400 0.252 0.000 2.392 3 D HA 0.526 5.166 4.640 -0.000 0.000 0.246 3 D C 0.736 177.086 176.300 0.082 0.000 1.013 3 D CA -0.633 53.452 54.000 0.141 0.000 0.993 3 D CB 1.145 42.034 40.800 0.147 0.000 1.219 3 D HN 0.533 nan 8.370 nan 0.000 0.538 4 A N -0.173 122.602 122.820 -0.075 0.000 1.940 4 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 4 A C 1.783 179.246 177.584 -0.201 0.000 1.190 4 A CA 1.514 53.423 52.037 -0.213 0.000 0.647 4 A CB -1.135 17.608 19.000 -0.428 0.000 0.821 4 A HN 0.555 nan 8.150 nan 0.000 0.457 5 F N 0.427 120.388 119.950 0.018 0.000 2.098 5 F HA -0.086 4.441 4.527 -0.000 0.000 0.294 5 F C 2.963 178.780 175.800 0.029 0.000 1.107 5 F CA 1.778 59.787 58.000 0.015 0.000 1.234 5 F CB -1.225 37.782 39.000 0.011 0.000 1.002 5 F HN 0.318 nan 8.300 nan 0.000 0.472 6 T N -1.796 112.928 114.554 0.284 0.000 3.007 6 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 6 T C 1.809 176.594 174.700 0.143 0.000 1.107 6 T CA 1.180 63.424 62.100 0.241 0.000 1.118 6 T CB -0.260 68.798 68.868 0.316 0.000 0.889 6 T HN 0.014 nan 8.240 nan 0.000 0.506 7 K N 1.404 121.824 120.400 0.032 0.000 2.025 7 K HA 0.080 4.400 4.320 -0.000 0.000 0.207 7 K C 2.064 178.529 176.600 -0.224 0.000 1.049 7 K CA 1.250 57.377 56.287 -0.268 0.000 0.933 7 K CB -0.908 31.499 32.500 -0.156 0.000 0.714 7 K HN 0.307 nan 8.250 nan 0.000 0.438 8 V N 0.043 119.907 119.914 -0.084 0.000 2.453 8 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 8 V C 2.280 178.353 176.094 -0.035 0.000 1.048 8 V CA 1.418 63.685 62.300 -0.056 0.000 1.049 8 V CB -0.227 31.590 31.823 -0.010 0.000 0.672 8 V HN 0.111 nan 8.190 nan 0.000 0.457 9 V N 1.170 121.089 119.914 0.008 0.000 2.287 9 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 9 V C 2.793 178.889 176.094 0.004 0.000 1.053 9 V CA 2.507 64.823 62.300 0.027 0.000 1.027 9 V CB -0.745 31.121 31.823 0.071 0.000 0.646 9 V HN 0.790 nan 8.190 nan 0.000 0.447 10 S N -0.271 115.413 115.700 -0.028 0.000 2.382 10 S HA -0.298 4.172 4.470 -0.000 0.000 0.228 10 S C 1.878 176.437 174.600 -0.067 0.000 1.027 10 S CA 1.671 59.852 58.200 -0.031 0.000 0.991 10 S CB -0.521 62.622 63.200 -0.096 0.000 0.823 10 S HN 0.714 nan 8.310 nan 0.000 0.469 11 Q N 1.202 120.932 119.800 -0.117 0.000 2.119 11 Q HA 0.079 4.419 4.340 -0.000 0.000 0.201 11 Q C 2.603 178.577 176.000 -0.043 0.000 0.972 11 Q CA 1.364 57.114 55.803 -0.088 0.000 0.847 11 Q CB -0.513 28.163 28.738 -0.104 0.000 0.903 11 Q HN 0.786 nan 8.270 nan 0.000 0.433 12 A N 1.154 123.955 122.820 -0.031 0.000 1.929 12 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 12 A C 1.678 179.259 177.584 -0.004 0.000 1.176 12 A CA 1.688 53.717 52.037 -0.013 0.000 0.628 12 A CB -0.456 18.542 19.000 -0.004 0.000 0.816 12 A HN 0.360 nan 8.150 nan 0.000 0.444 13 D N -0.958 119.442 120.400 0.001 0.000 2.144 13 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 13 D C 1.847 178.152 176.300 0.008 0.000 0.978 13 D CA 1.827 55.833 54.000 0.010 0.000 0.833 13 D CB -0.157 40.657 40.800 0.023 0.000 0.961 13 D HN 0.312 nan 8.370 nan 0.000 0.470 14 T N -0.387 114.169 114.554 0.003 0.000 2.803 14 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 14 T C 1.704 176.404 174.700 0.000 0.000 1.052 14 T CA 1.019 63.120 62.100 0.002 0.000 1.136 14 T CB -0.113 68.752 68.868 -0.005 0.000 0.864 14 T HN 0.222 nan 8.240 nan 0.000 0.467 15 R N 0.112 120.610 120.500 -0.003 0.000 2.317 15 R HA 0.271 4.611 4.340 -0.000 0.000 0.208 15 R C 1.547 177.847 176.300 0.000 0.000 0.914 15 R CA 0.349 56.447 56.100 -0.003 0.000 1.060 15 R CB 0.286 30.583 30.300 -0.006 0.000 1.015 15 R HN 0.379 nan 8.270 nan 0.000 0.498 16 G N 2.236 111.038 108.800 0.002 0.000 2.273 16 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.280 16 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.280 16 G C -0.389 174.513 174.900 0.003 0.000 1.047 16 G CA 0.535 45.638 45.100 0.004 0.000 0.869 16 G HN 0.423 nan 8.290 nan 0.000 0.502 17 E N -1.055 119.147 120.200 0.002 0.000 2.320 17 E HA 0.679 5.029 4.350 -0.000 0.000 0.264 17 E C 0.330 176.932 176.600 0.004 0.000 0.923 17 E CA -1.129 55.272 56.400 0.002 0.000 0.796 17 E CB 1.164 30.864 29.700 0.000 0.000 1.262 17 E HN 0.263 nan 8.360 nan 0.000 0.428 18 M N 1.646 121.248 119.600 0.004 0.000 2.314 18 M HA 0.294 4.774 4.480 -0.000 0.000 0.342 18 M C -0.186 176.118 176.300 0.006 0.000 1.171 18 M CA -0.587 54.716 55.300 0.006 0.000 1.098 18 M CB 0.652 33.255 32.600 0.005 0.000 1.559 18 M HN 0.257 nan 8.290 nan 0.000 0.459 19 L N 1.561 122.789 121.223 0.010 0.000 2.506 19 L HA 0.034 4.374 4.340 -0.000 0.000 0.281 19 L C 0.801 177.676 176.870 0.008 0.000 1.228 19 L CA -0.173 54.674 54.840 0.010 0.000 0.850 19 L CB 0.004 42.075 42.059 0.020 0.000 1.110 19 L HN 0.818 nan 8.230 nan 0.000 0.496 20 S N -0.655 115.049 115.700 0.006 0.000 2.632 20 S HA 0.108 4.578 4.470 -0.000 0.000 0.267 20 S C 1.203 175.807 174.600 0.008 0.000 1.276 20 S CA -0.215 57.988 58.200 0.005 0.000 0.998 20 S CB 1.327 64.528 63.200 0.002 0.000 0.953 20 S HN 0.773 nan 8.310 nan 0.000 0.547 21 T N -1.630 112.928 114.554 0.006 0.000 2.977 21 T HA -0.049 4.301 4.350 -0.000 0.000 0.271 21 T C 1.694 176.399 174.700 0.008 0.000 1.105 21 T CA 0.894 62.999 62.100 0.008 0.000 1.116 21 T CB -0.727 68.144 68.868 0.006 0.000 0.878 21 T HN 0.823 nan 8.240 nan 0.000 0.509 22 A N 1.541 124.364 122.820 0.005 0.000 1.898 22 A HA 0.042 4.362 4.320 -0.000 0.000 0.214 22 A C 2.461 180.048 177.584 0.005 0.000 1.183 22 A CA 0.950 52.989 52.037 0.003 0.000 0.622 22 A CB -0.580 18.420 19.000 -0.000 0.000 0.824 22 A HN 0.557 nan 8.150 nan 0.000 0.444 23 Q N -0.426 119.378 119.800 0.006 0.000 2.170 23 Q HA -0.056 4.284 4.340 -0.000 0.000 0.203 23 Q C 1.881 177.893 176.000 0.021 0.000 0.976 23 Q CA 1.364 57.171 55.803 0.007 0.000 0.858 23 Q CB -0.263 28.479 28.738 0.007 0.000 0.907 23 Q HN 0.718 nan 8.270 nan 0.000 0.433 24 I N 0.701 121.286 120.570 0.026 0.000 2.439 24 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 24 I C 1.344 177.484 176.117 0.038 0.000 1.139 24 I CA 0.726 62.050 61.300 0.040 0.000 1.438 24 I CB -0.099 37.920 38.000 0.032 0.000 1.085 24 I HN 0.134 nan 8.210 nan 0.000 0.427 25 D N 1.096 121.510 120.400 0.023 0.000 2.194 25 D HA -0.043 4.597 4.640 -0.000 0.000 0.204 25 D C 2.272 178.580 176.300 0.013 0.000 0.964 25 D CA 1.179 55.190 54.000 0.018 0.000 0.846 25 D CB 0.064 40.870 40.800 0.011 0.000 0.962 25 D HN 0.277 nan 8.370 nan 0.000 0.490 26 A N 0.883 123.707 122.820 0.006 0.000 1.902 26 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 26 A C 2.353 179.928 177.584 -0.014 0.000 1.181 26 A CA 0.856 52.889 52.037 -0.008 0.000 0.623 26 A CB -0.713 18.278 19.000 -0.015 0.000 0.818 26 A HN 0.185 nan 8.150 nan 0.000 0.443 27 L N -0.680 120.545 121.223 0.004 0.000 2.093 27 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 27 L C 2.831 179.731 176.870 0.051 0.000 1.085 27 L CA 1.284 56.128 54.840 0.007 0.000 0.755 27 L CB -0.411 41.712 42.059 0.108 0.000 0.904 27 L HN 0.314 nan 8.230 nan 0.000 0.435 28 S N -0.086 115.652 115.700 0.063 0.000 2.368 28 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 28 S C 1.908 176.528 174.600 0.034 0.000 1.030 28 S CA 1.740 59.977 58.200 0.062 0.000 0.999 28 S CB -0.243 62.983 63.200 0.044 0.000 0.844 28 S HN 0.588 nan 8.310 nan 0.000 0.459 29 Q N 0.409 120.217 119.800 0.014 0.000 2.172 29 Q HA 0.048 4.388 4.340 -0.000 0.000 0.200 29 Q C 2.109 178.104 176.000 -0.009 0.000 0.964 29 Q CA 0.946 56.750 55.803 0.002 0.000 0.855 29 Q CB -0.373 28.363 28.738 -0.004 0.000 0.918 29 Q HN 0.439 nan 8.270 nan 0.000 0.444 30 M N 0.983 120.566 119.600 -0.027 0.000 2.229 30 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 30 M C 1.746 178.023 176.300 -0.039 0.000 1.063 30 M CA 0.959 56.224 55.300 -0.059 0.000 1.114 30 M CB 0.071 32.594 32.600 -0.128 0.000 1.387 30 M HN 0.216 nan 8.290 nan 0.000 0.420 31 V N 0.900 120.818 119.914 0.007 0.000 2.427 31 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 31 V C 2.618 178.732 176.094 0.032 0.000 1.051 31 V CA 1.677 64.010 62.300 0.056 0.000 1.048 31 V CB -1.179 30.716 31.823 0.120 0.000 0.666 31 V HN 0.612 nan 8.190 nan 0.000 0.456 32 A N -0.797 122.036 122.820 0.021 0.000 2.119 32 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 32 A C 2.014 179.603 177.584 0.008 0.000 1.153 32 A CA 1.024 53.071 52.037 0.015 0.000 0.692 32 A CB -0.185 18.823 19.000 0.013 0.000 0.799 32 A HN 0.523 nan 8.150 nan 0.000 0.458 33 E N 0.128 120.328 120.200 0.001 0.000 2.472 33 E HA -0.039 4.311 4.350 -0.000 0.000 0.196 33 E C 2.043 178.641 176.600 -0.003 0.000 1.033 33 E CA 0.799 57.198 56.400 -0.003 0.000 0.886 33 E CB -0.124 29.570 29.700 -0.010 0.000 0.944 33 E HN 0.753 nan 8.360 nan 0.000 0.492 34 S N 1.514 117.211 115.700 -0.005 0.000 2.392 34 S HA -0.272 4.198 4.470 -0.000 0.000 0.232 34 S C 1.726 176.328 174.600 0.003 0.000 1.041 34 S CA 1.600 59.793 58.200 -0.011 0.000 1.026 34 S CB -0.684 62.511 63.200 -0.008 0.000 0.845 34 S HN 0.308 nan 8.310 nan 0.000 0.465 35 N N 1.834 120.542 118.700 0.013 0.000 2.094 35 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 35 N C 1.869 177.395 175.510 0.027 0.000 1.023 35 N CA 1.669 54.732 53.050 0.022 0.000 0.857 35 N CB -0.230 38.270 38.487 0.021 0.000 1.013 35 N HN 0.552 nan 8.380 nan 0.000 0.426 36 K N 0.866 121.278 120.400 0.021 0.000 2.032 36 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 36 K C 2.151 178.773 176.600 0.036 0.000 1.048 36 K CA 0.925 57.228 56.287 0.026 0.000 0.927 36 K CB -0.182 32.330 32.500 0.019 0.000 0.712 36 K HN 0.168 nan 8.250 nan 0.000 0.441 37 R N 1.380 121.897 120.500 0.029 0.000 2.096 37 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 37 R C 2.214 178.555 176.300 0.069 0.000 1.139 37 R CA 1.377 57.501 56.100 0.040 0.000 0.952 37 R CB -0.285 30.018 30.300 0.004 0.000 0.854 37 R HN 0.149 nan 8.270 nan 0.000 0.436 38 L N 0.370 121.630 121.223 0.062 0.000 2.141 38 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 38 L C 2.019 178.947 176.870 0.097 0.000 1.094 38 L CA 1.015 55.917 54.840 0.103 0.000 0.763 38 L CB -0.426 41.686 42.059 0.089 0.000 0.908 38 L HN 0.246 nan 8.230 nan 0.000 0.437 39 D N 0.231 120.673 120.400 0.070 0.000 2.144 39 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 39 D C 2.231 178.572 176.300 0.068 0.000 0.978 39 D CA 1.428 55.465 54.000 0.061 0.000 0.833 39 D CB 0.170 40.997 40.800 0.046 0.000 0.961 39 D HN 0.293 nan 8.370 nan 0.000 0.470 40 A N 0.696 123.561 122.820 0.075 0.000 1.902 40 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 40 A C 2.555 180.200 177.584 0.102 0.000 1.181 40 A CA 1.183 53.271 52.037 0.086 0.000 0.623 40 A CB -0.737 18.319 19.000 0.092 0.000 0.818 40 A HN 0.136 nan 8.150 nan 0.000 0.443 41 V N 1.092 121.079 119.914 0.122 0.000 2.295 41 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 41 V C 2.486 178.636 176.094 0.094 0.000 1.049 41 V CA 2.185 64.564 62.300 0.133 0.000 1.024 41 V CB -0.964 30.988 31.823 0.215 0.000 0.648 41 V HN 0.793 nan 8.190 nan 0.000 0.447 42 N N 0.057 118.810 118.700 0.088 0.000 2.120 42 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 42 N C 2.120 177.660 175.510 0.049 0.000 1.024 42 N CA 1.300 54.387 53.050 0.062 0.000 0.852 42 N CB 0.018 38.541 38.487 0.060 0.000 1.003 42 N HN 0.433 nan 8.380 nan 0.000 0.424 43 R N 0.364 120.896 120.500 0.054 0.000 2.075 43 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 43 R C 2.405 178.734 176.300 0.047 0.000 1.126 43 R CA 1.103 57.231 56.100 0.046 0.000 0.963 43 R CB -0.164 30.165 30.300 0.047 0.000 0.858 43 R HN 0.322 nan 8.270 nan 0.000 0.435 44 I N 0.003 120.611 120.570 0.063 0.000 2.202 44 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 44 I C 2.105 178.248 176.117 0.044 0.000 1.091 44 I CA 1.352 62.693 61.300 0.070 0.000 1.368 44 I CB -0.524 37.539 38.000 0.105 0.000 1.058 44 I HN 0.181 nan 8.210 nan 0.000 0.410 45 T N 0.280 114.852 114.554 0.031 0.000 2.684 45 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 45 T C 1.982 176.687 174.700 0.007 0.000 1.036 45 T CA 1.871 63.975 62.100 0.006 0.000 1.148 45 T CB -0.261 68.607 68.868 -0.000 0.000 0.863 45 T HN 0.254 nan 8.240 nan 0.000 0.436 46 S N 1.517 117.226 115.700 0.016 0.000 2.500 46 S HA -0.029 4.441 4.470 -0.000 0.000 0.239 46 S C 1.258 175.865 174.600 0.012 0.000 0.989 46 S CA 0.764 58.972 58.200 0.013 0.000 0.951 46 S CB -0.267 62.943 63.200 0.017 0.000 0.759 46 S HN 0.545 nan 8.310 nan 0.000 0.523 47 N N 0.027 118.737 118.700 0.016 0.000 2.197 47 N HA 0.411 5.151 4.740 -0.000 0.000 0.228 47 N C 1.217 176.736 175.510 0.015 0.000 1.212 47 N CA 0.390 53.449 53.050 0.014 0.000 0.883 47 N CB 0.293 38.791 38.487 0.017 0.000 1.107 47 N HN 0.220 nan 8.380 nan 0.000 0.519 48 A N 0.510 123.337 122.820 0.012 0.000 1.869 48 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 48 A C 2.194 179.783 177.584 0.009 0.000 1.203 48 A CA 2.200 54.243 52.037 0.009 0.000 0.638 48 A CB -0.903 18.092 19.000 -0.008 0.000 0.831 48 A HN 0.285 nan 8.150 nan 0.000 0.450 49 S N -0.881 114.822 115.700 0.005 0.000 2.370 49 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 49 S C 2.024 176.628 174.600 0.007 0.000 1.033 49 S CA 1.841 60.044 58.200 0.007 0.000 1.011 49 S CB -0.614 62.589 63.200 0.006 0.000 0.852 49 S HN 0.722 nan 8.310 nan 0.000 0.457 50 T N 2.312 116.869 114.554 0.005 0.000 2.812 50 T HA 0.121 4.471 4.350 -0.000 0.000 0.264 50 T C 1.746 176.444 174.700 -0.003 0.000 1.042 50 T CA 0.832 62.933 62.100 0.002 0.000 1.140 50 T CB -0.330 68.539 68.868 0.002 0.000 0.870 50 T HN 0.297 nan 8.240 nan 0.000 0.445 51 I N 0.769 121.340 120.570 0.003 0.000 2.226 51 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 51 I C 2.392 178.506 176.117 -0.005 0.000 1.100 51 I CA 0.973 62.273 61.300 0.001 0.000 1.374 51 I CB -0.355 37.660 38.000 0.025 0.000 1.057 51 I HN 0.108 nan 8.210 nan 0.000 0.413 52 V N 0.721 120.637 119.914 0.004 0.000 2.283 52 V HA -0.237 3.883 4.120 -0.000 0.000 0.243 52 V C 2.627 178.709 176.094 -0.021 0.000 1.039 52 V CA 2.161 64.461 62.300 -0.000 0.000 1.016 52 V CB -0.679 31.153 31.823 0.014 0.000 0.650 52 V HN 0.571 nan 8.190 nan 0.000 0.449 53 S N 0.451 116.146 115.700 -0.008 0.000 2.368 53 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 53 S C 1.697 176.277 174.600 -0.034 0.000 1.030 53 S CA 2.027 60.224 58.200 -0.006 0.000 0.999 53 S CB -0.968 62.241 63.200 0.014 0.000 0.844 53 S HN 0.712 nan 8.310 nan 0.000 0.459 54 N N 2.155 120.834 118.700 -0.035 0.000 2.142 54 N HA 0.029 4.769 4.740 -0.000 0.000 0.186 54 N C 2.096 177.555 175.510 -0.086 0.000 1.023 54 N CA 0.979 54.001 53.050 -0.047 0.000 0.852 54 N CB -0.413 38.052 38.487 -0.036 0.000 0.998 54 N HN 0.576 nan 8.380 nan 0.000 0.424 55 A N 1.281 124.045 122.820 -0.095 0.000 1.902 55 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 55 A C 2.329 179.773 177.584 -0.233 0.000 1.181 55 A CA 1.717 53.677 52.037 -0.129 0.000 0.623 55 A CB -0.823 18.120 19.000 -0.096 0.000 0.818 55 A HN 0.353 nan 8.150 nan 0.000 0.443 56 A N -0.292 122.363 122.820 -0.276 0.000 1.877 56 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 56 A C 2.241 179.347 177.584 -0.796 0.000 1.186 56 A CA 1.814 53.491 52.037 -0.600 0.000 0.620 56 A CB -0.525 18.265 19.000 -0.349 0.000 0.822 56 A HN 0.555 nan 8.150 nan 0.000 0.443 57 R N -0.368 119.954 120.500 -0.297 0.000 2.083 57 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 57 R C 2.505 178.735 176.300 -0.117 0.000 1.137 57 R CA 1.948 57.993 56.100 -0.092 0.000 0.951 57 R CB -0.397 29.903 30.300 -0.000 0.000 0.851 57 R HN 0.507 nan 8.270 nan 0.000 0.434 58 S N 0.136 115.748 115.700 -0.146 0.000 2.368 58 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 58 S C 1.891 176.414 174.600 -0.128 0.000 1.030 58 S CA 1.284 59.422 58.200 -0.103 0.000 0.999 58 S CB -0.351 62.792 63.200 -0.094 0.000 0.844 58 S HN 0.373 nan 8.310 nan 0.000 0.459 59 L N 0.971 122.041 121.223 -0.256 0.000 2.012 59 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 59 L C 1.922 178.741 176.870 -0.086 0.000 1.073 59 L CA 2.080 56.780 54.840 -0.233 0.000 0.748 59 L CB -1.172 40.658 42.059 -0.382 0.000 0.891 59 L HN 0.348 nan 8.230 nan 0.000 0.431 60 F N 0.140 120.089 119.950 -0.001 0.000 2.216 60 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 60 F C 2.572 178.373 175.800 0.002 0.000 1.085 60 F CA 0.751 58.752 58.000 0.002 0.000 1.326 60 F CB -1.813 37.192 39.000 0.008 0.000 1.027 60 F HN 0.219 nan 8.300 nan 0.000 0.497 61 A N -0.057 122.854 122.820 0.151 0.000 1.930 61 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 61 A C 2.147 179.765 177.584 0.057 0.000 1.175 61 A CA 1.519 53.607 52.037 0.086 0.000 0.627 61 A CB -0.646 18.382 19.000 0.046 0.000 0.815 61 A HN 0.425 nan 8.150 nan 0.000 0.443 62 E N -0.511 119.713 120.200 0.040 0.000 2.216 62 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 62 E C 0.174 176.797 176.600 0.038 0.000 0.988 62 E CA 0.589 57.004 56.400 0.024 0.000 0.834 62 E CB 0.047 29.747 29.700 0.001 0.000 0.772 62 E HN 0.675 nan 8.360 nan 0.000 0.479 63 Q N 0.618 120.460 119.800 0.070 0.000 3.064 63 Q HA 0.137 4.477 4.340 -0.000 0.000 0.258 63 Q C -2.119 173.938 176.000 0.095 0.000 0.972 63 Q CA -1.412 54.436 55.803 0.074 0.000 0.761 63 Q CB 1.391 30.175 28.738 0.077 0.000 1.281 63 Q HN 0.068 nan 8.270 nan 0.000 0.455 64 P HA -0.267 nan 4.420 nan 0.000 0.221 64 P C 1.175 178.488 177.300 0.021 0.000 1.145 64 P CA 1.289 64.418 63.100 0.049 0.000 0.795 64 P CB 0.345 32.063 31.700 0.029 0.000 0.775 65 Q N 0.370 120.181 119.800 0.018 0.000 2.170 65 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 65 Q C 2.269 178.269 176.000 -0.001 0.000 0.976 65 Q CA 1.206 57.008 55.803 -0.001 0.000 0.858 65 Q CB -1.483 27.255 28.738 0.001 0.000 0.907 65 Q HN 0.307 nan 8.270 nan 0.000 0.433 66 L N 1.030 122.269 121.223 0.026 0.000 2.046 66 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 66 L C 2.644 179.486 176.870 -0.045 0.000 1.077 66 L CA 1.542 56.396 54.840 0.023 0.000 0.747 66 L CB -0.571 41.556 42.059 0.112 0.000 0.896 66 L HN 0.308 nan 8.230 nan 0.000 0.432 67 I N -3.093 117.421 120.570 -0.094 0.000 3.427 67 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 67 I C 1.324 177.441 176.117 -0.001 0.000 1.249 67 I CA -0.237 60.982 61.300 -0.134 0.000 1.421 67 I CB -0.286 37.548 38.000 -0.278 0.000 1.086 67 I HN -0.016 nan 8.210 nan 0.000 0.448 68 A N 2.367 125.163 122.820 -0.041 0.000 2.425 68 A HA 0.415 4.735 4.320 -0.000 0.000 0.242 68 A C -2.268 175.146 177.584 -0.282 0.000 1.077 68 A CA -1.028 50.945 52.037 -0.106 0.000 0.781 68 A CB -0.777 18.166 19.000 -0.094 0.000 1.020 68 A HN 0.115 nan 8.150 nan 0.000 0.494 69 P HA 0.145 nan 4.420 nan 0.000 0.261 69 P C 1.018 177.998 177.300 -0.533 0.000 1.165 69 P CA 2.272 64.663 63.100 -1.181 0.000 0.759 69 P CB 0.367 31.584 31.700 -0.805 0.000 0.772 70 G N 1.803 110.373 108.800 -0.383 0.000 2.195 70 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.246 70 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.246 70 G C 0.623 175.501 174.900 -0.037 0.000 0.984 70 G CA -0.187 44.842 45.100 -0.118 0.000 0.633 70 G HN 0.881 nan 8.290 nan 0.000 0.525 76 Y N 2.450 122.685 120.300 -0.108 0.000 2.304 76 Y HA 0.488 5.038 4.550 -0.000 0.000 0.327 76 Y C 0.713 176.572 175.900 -0.069 0.000 1.209 76 Y CA 1.120 59.161 58.100 -0.098 0.000 1.299 76 Y CB 0.754 39.172 38.460 -0.071 0.000 1.249 76 Y HN 1.403 nan 8.280 nan 0.000 0.519 77 T N 1.069 115.043 114.554 -0.966 0.000 0.541 77 T HA -0.172 4.178 4.350 -0.000 0.000 0.774 77 T C 0.436 174.936 174.700 -0.332 0.000 0.992 77 T CA 0.049 61.719 62.100 -0.717 0.000 4.077 77 T CB -1.650 66.918 68.868 -0.501 0.000 2.303 77 T HN 0.812 nan 8.240 nan 0.000 0.398 78 S N 1.373 116.929 115.700 -0.239 0.000 2.374 78 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 78 S C 2.014 176.554 174.600 -0.100 0.000 1.037 78 S CA 1.603 59.719 58.200 -0.138 0.000 1.024 78 S CB -0.443 62.697 63.200 -0.100 0.000 0.861 78 S HN 0.815 nan 8.310 nan 0.000 0.456 79 R N 1.073 121.514 120.500 -0.098 0.000 2.083 79 R HA -0.050 4.290 4.340 -0.000 0.000 0.237 79 R C 2.465 178.739 176.300 -0.042 0.000 1.137 79 R CA 1.300 57.365 56.100 -0.057 0.000 0.951 79 R CB -0.107 30.163 30.300 -0.050 0.000 0.851 79 R HN 0.293 nan 8.270 nan 0.000 0.434 80 R N -0.269 120.194 120.500 -0.061 0.000 2.090 80 R HA -0.115 4.225 4.340 -0.000 0.000 0.228 80 R C 2.280 178.566 176.300 -0.023 0.000 1.110 80 R CA 1.419 57.501 56.100 -0.030 0.000 0.973 80 R CB -0.332 29.949 30.300 -0.032 0.000 0.869 80 R HN 0.242 nan 8.270 nan 0.000 0.440 81 M N 1.032 120.595 119.600 -0.063 0.000 2.086 81 M HA -0.076 4.404 4.480 -0.000 0.000 0.261 81 M C 2.116 178.427 176.300 0.017 0.000 1.067 81 M CA 1.809 57.079 55.300 -0.050 0.000 1.116 81 M CB -0.481 32.056 32.600 -0.106 0.000 1.348 81 M HN 0.087 nan 8.290 nan 0.000 0.407 82 A N -0.114 122.707 122.820 0.002 0.000 1.908 82 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 82 A C 2.414 180.022 177.584 0.040 0.000 1.181 82 A CA 2.305 54.355 52.037 0.021 0.000 0.627 82 A CB -1.523 17.479 19.000 0.004 0.000 0.818 82 A HN 0.695 nan 8.150 nan 0.000 0.445 83 A N -1.156 121.687 122.820 0.038 0.000 1.902 83 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 83 A C 2.420 180.055 177.584 0.086 0.000 1.181 83 A CA 1.716 53.787 52.037 0.058 0.000 0.623 83 A CB -1.413 17.620 19.000 0.056 0.000 0.818 83 A HN 0.841 nan 8.150 nan 0.000 0.443 84 C N -0.383 118.972 119.300 0.092 0.000 2.432 84 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 84 C C 2.625 177.694 174.990 0.133 0.000 1.249 84 C CA 1.185 60.279 59.018 0.126 0.000 1.725 84 C CB -1.579 26.263 27.740 0.170 0.000 2.028 84 C HN 0.583 nan 8.230 nan 0.000 0.477 85 L N 0.673 121.976 121.223 0.133 0.000 2.046 85 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 85 L C 3.019 179.936 176.870 0.078 0.000 1.077 85 L CA 1.995 56.900 54.840 0.109 0.000 0.747 85 L CB -0.907 41.213 42.059 0.102 0.000 0.896 85 L HN 0.432 nan 8.230 nan 0.000 0.432 86 R N 0.470 121.013 120.500 0.073 0.000 2.083 86 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 86 R C 1.843 178.190 176.300 0.077 0.000 1.137 86 R CA 2.202 58.339 56.100 0.063 0.000 0.951 86 R CB -0.260 30.075 30.300 0.058 0.000 0.851 86 R HN 0.287 nan 8.270 nan 0.000 0.434 87 D N 0.233 120.695 120.400 0.103 0.000 2.149 87 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 87 D C 1.968 178.337 176.300 0.115 0.000 0.990 87 D CA 1.283 55.362 54.000 0.132 0.000 0.839 87 D CB -0.104 40.815 40.800 0.198 0.000 0.948 87 D HN 0.235 nan 8.370 nan 0.000 0.460 88 M N 0.124 119.781 119.600 0.094 0.000 2.086 88 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 88 M C 2.188 178.526 176.300 0.064 0.000 1.067 88 M CA 1.217 56.562 55.300 0.075 0.000 1.116 88 M CB -0.901 31.728 32.600 0.048 0.000 1.348 88 M HN 0.133 nan 8.290 nan 0.000 0.407 89 E N 0.507 120.735 120.200 0.047 0.000 2.106 89 E HA -0.139 4.212 4.350 -0.000 0.000 0.192 89 E C 2.025 178.624 176.600 -0.001 0.000 0.984 89 E CA 0.838 57.249 56.400 0.018 0.000 0.806 89 E CB 0.037 29.743 29.700 0.010 0.000 0.750 89 E HN 0.464 nan 8.360 nan 0.000 0.458 90 I N 0.763 121.355 120.570 0.038 0.000 2.252 90 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 90 I C 2.307 178.494 176.117 0.117 0.000 1.102 90 I CA 0.908 62.249 61.300 0.070 0.000 1.385 90 I CB -0.169 37.913 38.000 0.136 0.000 1.064 90 I HN 0.201 nan 8.210 nan 0.000 0.414 91 I N 0.102 120.736 120.570 0.105 0.000 2.179 91 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 91 I C 2.524 178.649 176.117 0.013 0.000 1.088 91 I CA 1.126 62.482 61.300 0.092 0.000 1.357 91 I CB -0.312 37.748 38.000 0.099 0.000 1.051 91 I HN 0.236 nan 8.210 nan 0.000 0.409 92 L N 1.243 122.470 121.223 0.007 0.000 2.042 92 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 92 L C 2.644 179.416 176.870 -0.164 0.000 1.076 92 L CA 1.830 56.652 54.840 -0.031 0.000 0.749 92 L CB -0.727 41.355 42.059 0.038 0.000 0.893 92 L HN 0.111 nan 8.230 nan 0.000 0.432 93 R N -1.943 118.415 120.500 -0.237 0.000 2.083 93 R HA -0.239 4.101 4.340 -0.000 0.000 0.237 93 R C 2.295 178.087 176.300 -0.846 0.000 1.137 93 R CA 2.087 57.869 56.100 -0.531 0.000 0.951 93 R CB -0.603 29.347 30.300 -0.584 0.000 0.851 93 R HN 0.417 nan 8.270 nan 0.000 0.434 94 Y N -0.209 119.797 120.300 -0.491 0.000 2.352 94 Y HA -0.134 4.416 4.550 -0.000 0.000 0.292 94 Y C 2.198 177.932 175.900 -0.277 0.000 1.136 94 Y CA 1.066 58.941 58.100 -0.375 0.000 1.227 94 Y CB -0.020 38.345 38.460 -0.157 0.000 0.991 94 Y HN -0.076 nan 8.280 nan 0.000 0.545 95 V N -0.432 119.373 119.914 -0.182 0.000 2.358 95 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 95 V C 2.440 178.422 176.094 -0.185 0.000 1.047 95 V CA 2.324 64.467 62.300 -0.261 0.000 1.035 95 V CB -1.148 30.349 31.823 -0.543 0.000 0.658 95 V HN 0.610 nan 8.190 nan 0.000 0.452 96 T N -2.551 111.893 114.554 -0.184 0.000 2.915 96 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 96 T C 1.854 176.594 174.700 0.067 0.000 1.071 96 T CA 1.349 63.413 62.100 -0.059 0.000 1.132 96 T CB -0.485 68.331 68.868 -0.087 0.000 0.878 96 T HN 0.385 nan 8.240 nan 0.000 0.479 97 Y N 2.183 122.435 120.300 -0.081 0.000 2.181 97 Y HA 0.269 4.819 4.550 0.000 0.000 0.288 97 Y C 3.093 178.989 175.900 -0.008 0.000 1.146 97 Y CA -0.101 57.971 58.100 -0.047 0.000 1.164 97 Y CB -1.434 36.977 38.460 -0.081 0.000 0.982 97 Y HN 0.364 nan 8.280 nan 0.000 0.515 98 A N -0.346 122.475 122.820 0.002 0.000 1.902 98 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 98 A C 2.501 179.978 177.584 -0.178 0.000 1.181 98 A CA 1.944 53.791 52.037 -0.318 0.000 0.623 98 A CB -1.139 17.273 19.000 -0.980 0.000 0.818 98 A HN 0.230 nan 8.150 nan 0.000 0.443 99 V N -1.231 118.701 119.914 0.029 0.000 2.295 99 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 99 V C 2.278 178.489 176.094 0.196 0.000 1.049 99 V CA 2.102 64.539 62.300 0.229 0.000 1.024 99 V CB -1.010 30.948 31.823 0.226 0.000 0.648 99 V HN 0.644 nan 8.190 nan 0.000 0.447 100 F N 1.596 121.586 119.950 0.065 0.000 2.102 100 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 100 F C 2.262 178.088 175.800 0.043 0.000 1.105 100 F CA 1.732 59.768 58.000 0.060 0.000 1.239 100 F CB -0.399 38.644 39.000 0.071 0.000 0.991 100 F HN 0.066 nan 8.300 nan 0.000 0.474 101 A N -0.143 122.790 122.820 0.189 0.000 2.066 101 A HA 0.224 4.544 4.320 -0.000 0.000 0.218 101 A C 1.894 179.465 177.584 -0.023 0.000 1.157 101 A CA 1.010 53.085 52.037 0.063 0.000 0.670 101 A CB -1.470 17.612 19.000 0.137 0.000 0.804 101 A HN 1.134 nan 8.150 nan 0.000 0.453 102 G N -1.049 107.758 108.800 0.012 0.000 2.160 102 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.244 102 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.244 102 G C -0.248 174.692 174.900 0.067 0.000 1.022 102 G CA 0.652 45.770 45.100 0.030 0.000 0.741 102 G HN 0.865 nan 8.290 nan 0.000 0.508 103 D N -2.190 118.246 120.400 0.059 0.000 2.769 103 D HA 0.647 5.287 4.640 -0.000 0.000 0.219 103 D C 0.710 176.976 176.300 -0.057 0.000 1.245 103 D CA 0.375 54.417 54.000 0.070 0.000 0.801 103 D CB 0.556 41.410 40.800 0.090 0.000 1.598 103 D HN 0.548 nan 8.370 nan 0.000 0.485 104 A N 1.675 124.494 122.820 -0.003 0.000 2.238 104 A HA 0.074 4.394 4.320 -0.000 0.000 0.208 104 A C 1.905 179.477 177.584 -0.020 0.000 1.177 104 A CA 1.120 53.090 52.037 -0.112 0.000 0.804 104 A CB -0.589 18.470 19.000 0.098 0.000 0.823 104 A HN 0.566 nan 8.150 nan 0.000 0.482 105 S N -0.130 115.605 115.700 0.058 0.000 2.365 105 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 105 S C 1.816 176.434 174.600 0.029 0.000 1.039 105 S CA 1.543 59.794 58.200 0.087 0.000 1.033 105 S CB -1.195 62.127 63.200 0.203 0.000 0.887 105 S HN 0.620 nan 8.310 nan 0.000 0.447 106 V N 1.444 121.378 119.914 0.033 0.000 2.343 106 V HA -0.085 4.035 4.120 -0.000 0.000 0.247 106 V C 2.344 178.479 176.094 0.068 0.000 1.051 106 V CA 2.008 64.350 62.300 0.069 0.000 1.036 106 V CB -0.570 31.334 31.823 0.136 0.000 0.654 106 V HN 0.550 nan 8.190 nan 0.000 0.451 107 L N 0.213 121.455 121.223 0.031 0.000 2.017 107 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 107 L C 2.494 179.302 176.870 -0.102 0.000 1.073 107 L CA 2.153 56.977 54.840 -0.026 0.000 0.745 107 L CB -0.979 41.036 42.059 -0.073 0.000 0.894 107 L HN 0.308 nan 8.230 nan 0.000 0.432 108 E N 0.252 120.418 120.200 -0.055 0.000 2.017 108 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 108 E C 1.942 178.496 176.600 -0.077 0.000 0.997 108 E CA 1.640 58.012 56.400 -0.047 0.000 0.804 108 E CB -0.494 29.206 29.700 -0.001 0.000 0.757 108 E HN 0.591 nan 8.360 nan 0.000 0.448 109 D N 0.242 120.604 120.400 -0.063 0.000 2.097 109 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 109 D C 2.008 178.233 176.300 -0.126 0.000 0.989 109 D CA 1.052 55.008 54.000 -0.074 0.000 0.827 109 D CB -0.256 40.512 40.800 -0.053 0.000 0.966 109 D HN 0.145 nan 8.370 nan 0.000 0.456 110 R N -0.772 119.617 120.500 -0.186 0.000 2.223 110 R HA 0.157 4.497 4.340 -0.000 0.000 0.198 110 R C 1.928 177.902 176.300 -0.542 0.000 0.984 110 R CA 0.198 56.123 56.100 -0.291 0.000 1.018 110 R CB 0.187 30.371 30.300 -0.194 0.000 0.945 110 R HN 0.214 nan 8.270 nan 0.000 0.479 111 C N -0.563 118.379 119.300 -0.596 0.000 2.374 111 C HA 0.292 4.752 4.460 -0.000 0.000 0.412 111 C C 2.097 176.921 174.990 -0.276 0.000 1.421 111 C CA -0.212 58.461 59.018 -0.576 0.000 2.484 111 C CB -0.398 26.886 27.740 -0.761 0.000 2.598 111 C HN 0.331 nan 8.230 nan 0.000 0.584 112 L N 1.086 122.192 121.223 -0.195 0.000 2.162 112 L HA 0.102 4.442 4.340 -0.000 0.000 0.205 112 L C 1.086 177.897 176.870 -0.099 0.000 1.086 112 L CA 0.648 55.421 54.840 -0.111 0.000 0.778 112 L CB -0.849 41.175 42.059 -0.058 0.000 0.928 112 L HN 0.444 nan 8.230 nan 0.000 0.446 113 N N 0.668 119.307 118.700 -0.100 0.000 2.429 113 N HA 0.040 4.780 4.740 -0.000 0.000 0.271 113 N C 0.975 176.432 175.510 -0.088 0.000 1.272 113 N CA 0.700 53.704 53.050 -0.077 0.000 0.921 113 N CB 0.378 38.825 38.487 -0.066 0.000 1.128 113 N HN 0.379 nan 8.380 nan 0.000 0.481 114 G N 2.865 111.620 108.800 -0.075 0.000 2.176 114 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 114 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 114 G C 0.688 175.513 174.900 -0.125 0.000 0.979 114 G CA 0.213 45.264 45.100 -0.082 0.000 0.641 114 G HN 0.556 nan 8.290 nan 0.000 0.530 115 L N 1.123 122.252 121.223 -0.157 0.000 2.141 115 L HA 0.236 4.576 4.340 -0.000 0.000 0.209 115 L C 2.655 179.366 176.870 -0.265 0.000 1.094 115 L CA 2.893 57.564 54.840 -0.281 0.000 0.763 115 L CB -0.545 41.361 42.059 -0.255 0.000 0.908 115 L HN 0.468 nan 8.230 nan 0.000 0.437 116 R N -0.536 119.916 120.500 -0.080 0.000 2.073 116 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 116 R C 2.005 178.315 176.300 0.017 0.000 1.134 116 R CA 1.748 57.864 56.100 0.027 0.000 0.952 116 R CB -0.127 30.198 30.300 0.042 0.000 0.850 116 R HN 0.323 nan 8.270 nan 0.000 0.433 117 E N -0.210 119.977 120.200 -0.021 0.000 2.160 117 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 117 E C 1.903 178.490 176.600 -0.022 0.000 0.991 117 E CA 1.945 58.338 56.400 -0.012 0.000 0.810 117 E CB -0.283 29.403 29.700 -0.023 0.000 0.742 117 E HN 0.357 nan 8.360 nan 0.000 0.466 118 T N 0.039 114.538 114.554 -0.091 0.000 2.737 118 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 118 T C 1.281 175.976 174.700 -0.009 0.000 1.038 118 T CA 1.187 63.221 62.100 -0.111 0.000 1.144 118 T CB -0.386 68.328 68.868 -0.255 0.000 0.866 118 T HN 0.149 nan 8.240 nan 0.000 0.434 119 Y N 1.184 121.491 120.300 0.011 0.000 2.200 119 Y HA 0.046 4.596 4.550 0.000 0.000 0.290 119 Y C 2.340 178.249 175.900 0.016 0.000 1.137 119 Y CA -0.326 57.784 58.100 0.016 0.000 1.163 119 Y CB -0.937 37.534 38.460 0.020 0.000 0.988 119 Y HN 0.086 nan 8.280 nan 0.000 0.518 120 L N 0.036 121.364 121.223 0.174 0.000 2.012 120 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 120 L C 2.251 179.166 176.870 0.076 0.000 1.073 120 L CA 2.296 57.197 54.840 0.101 0.000 0.748 120 L CB -1.296 40.805 42.059 0.069 0.000 0.891 120 L HN 0.242 nan 8.230 nan 0.000 0.431 121 A N -0.226 122.632 122.820 0.063 0.000 1.933 121 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 121 A C 2.280 179.897 177.584 0.056 0.000 1.175 121 A CA 1.594 53.659 52.037 0.046 0.000 0.628 121 A CB -0.570 18.447 19.000 0.028 0.000 0.814 121 A HN 0.529 nan 8.150 nan 0.000 0.444 122 L N -1.836 119.437 121.223 0.083 0.000 2.109 122 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 122 L C 1.854 178.770 176.870 0.076 0.000 1.086 122 L CA 0.943 55.836 54.840 0.088 0.000 0.760 122 L CB -0.330 41.812 42.059 0.138 0.000 0.910 122 L HN 0.613 nan 8.230 nan 0.000 0.437 123 G N -0.512 108.337 108.800 0.081 0.000 2.138 123 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.193 123 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.193 123 G C 0.189 175.113 174.900 0.040 0.000 0.998 123 G CA -0.069 45.063 45.100 0.053 0.000 0.668 123 G HN 0.198 nan 8.290 nan 0.000 0.516 124 T N 3.600 118.186 114.554 0.053 0.000 2.780 124 T HA 0.502 4.852 4.350 -0.000 0.000 0.294 124 T C -1.836 172.800 174.700 -0.107 0.000 0.949 124 T CA -0.567 61.505 62.100 -0.046 0.000 1.074 124 T CB 1.857 70.663 68.868 -0.104 0.000 0.910 124 T HN 0.212 nan 8.240 nan 0.000 0.501 125 P HA 0.123 nan 4.420 nan 0.000 0.268 125 P C 1.146 178.357 177.300 -0.150 0.000 1.282 125 P CA -0.110 62.939 63.100 -0.085 0.000 0.880 125 P CB 0.477 32.148 31.700 -0.048 0.000 0.971 126 G N 4.150 112.889 108.800 -0.102 0.000 2.469 126 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 126 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 126 G C 1.654 176.529 174.900 -0.041 0.000 1.150 126 G CA 1.077 46.133 45.100 -0.074 0.000 0.763 126 G HN 0.548 nan 8.290 nan 0.000 0.561 127 S N 0.443 116.132 115.700 -0.018 0.000 2.400 127 S HA -0.100 4.370 4.470 -0.000 0.000 0.232 127 S C 2.397 176.986 174.600 -0.019 0.000 1.025 127 S CA 1.846 60.043 58.200 -0.006 0.000 0.993 127 S CB -0.407 62.794 63.200 0.000 0.000 0.808 127 S HN 0.238 nan 8.310 nan 0.000 0.478 128 S N 1.224 116.902 115.700 -0.038 0.000 2.387 128 S HA 0.034 4.504 4.470 -0.000 0.000 0.226 128 S C 1.931 176.502 174.600 -0.048 0.000 1.026 128 S CA 1.053 59.233 58.200 -0.034 0.000 0.972 128 S CB -0.500 62.686 63.200 -0.023 0.000 0.814 128 S HN 0.442 nan 8.310 nan 0.000 0.477 129 V N 2.129 121.991 119.914 -0.088 0.000 2.343 129 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 129 V C 2.644 178.736 176.094 -0.003 0.000 1.051 129 V CA 1.663 63.919 62.300 -0.074 0.000 1.036 129 V CB -1.204 30.526 31.823 -0.155 0.000 0.654 129 V HN 0.530 nan 8.190 nan 0.000 0.451 130 A N -0.172 122.654 122.820 0.009 0.000 1.877 130 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 130 A C 2.415 180.009 177.584 0.016 0.000 1.186 130 A CA 2.103 54.161 52.037 0.035 0.000 0.620 130 A CB -0.741 18.280 19.000 0.035 0.000 0.822 130 A HN 0.323 nan 8.150 nan 0.000 0.443 131 V N -0.021 119.889 119.914 -0.006 0.000 2.287 131 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 131 V C 2.824 178.895 176.094 -0.037 0.000 1.053 131 V CA 2.121 64.408 62.300 -0.022 0.000 1.027 131 V CB -1.472 30.333 31.823 -0.029 0.000 0.646 131 V HN 0.631 nan 8.190 nan 0.000 0.447 132 G N -0.428 108.345 108.800 -0.045 0.000 2.446 132 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 132 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 132 G C 1.667 176.554 174.900 -0.022 0.000 1.168 132 G CA 1.232 46.293 45.100 -0.064 0.000 0.771 132 G HN 0.394 nan 8.290 nan 0.000 0.551 133 V N 1.561 121.493 119.914 0.031 0.000 2.407 133 V HA -0.066 4.054 4.120 -0.000 0.000 0.248 133 V C 3.123 179.247 176.094 0.050 0.000 1.055 133 V CA 1.905 64.267 62.300 0.103 0.000 1.049 133 V CB -0.993 30.927 31.823 0.161 0.000 0.662 133 V HN 0.446 nan 8.190 nan 0.000 0.455 134 G N -0.191 108.611 108.800 0.004 0.000 2.418 134 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 134 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 134 G C 1.669 176.496 174.900 -0.121 0.000 1.158 134 G CA 0.814 45.883 45.100 -0.052 0.000 0.771 134 G HN 0.479 nan 8.290 nan 0.000 0.545 135 K N -0.346 119.995 120.400 -0.098 0.000 2.097 135 K HA 0.094 4.414 4.320 -0.000 0.000 0.205 135 K C 2.643 179.153 176.600 -0.151 0.000 1.050 135 K CA 1.005 57.223 56.287 -0.114 0.000 0.938 135 K CB -0.210 32.232 32.500 -0.097 0.000 0.718 135 K HN 0.284 nan 8.250 nan 0.000 0.442 136 M N 0.897 120.415 119.600 -0.136 0.000 2.159 136 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 136 M C 2.337 178.378 176.300 -0.433 0.000 1.063 136 M CA 1.442 56.659 55.300 -0.139 0.000 1.110 136 M CB -0.279 32.350 32.600 0.048 0.000 1.374 136 M HN 0.091 nan 8.290 nan 0.000 0.411 137 K N 0.977 120.909 120.400 -0.779 0.000 2.009 137 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 137 K C 1.857 178.078 176.600 -0.631 0.000 1.049 137 K CA 1.943 57.400 56.287 -1.385 0.000 0.929 137 K CB -0.185 31.750 32.500 -0.940 0.000 0.714 137 K HN 0.337 nan 8.250 nan 0.000 0.440 138 E N -0.171 119.815 120.200 -0.355 0.000 2.085 138 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 138 E C 1.777 178.280 176.600 -0.163 0.000 0.994 138 E CA 1.231 57.508 56.400 -0.204 0.000 0.801 138 E CB -0.167 29.448 29.700 -0.141 0.000 0.743 138 E HN 0.465 nan 8.360 nan 0.000 0.453 139 A N 1.010 123.734 122.820 -0.160 0.000 1.898 139 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 139 A C 2.371 179.909 177.584 -0.078 0.000 1.181 139 A CA 1.601 53.579 52.037 -0.098 0.000 0.620 139 A CB -0.674 18.280 19.000 -0.077 0.000 0.819 139 A HN 0.417 nan 8.150 nan 0.000 0.442 140 A N -0.126 122.626 122.820 -0.113 0.000 1.877 140 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 140 A C 2.174 179.756 177.584 -0.003 0.000 1.186 140 A CA 1.458 53.486 52.037 -0.014 0.000 0.620 140 A CB -0.622 18.427 19.000 0.081 0.000 0.822 140 A HN 0.459 nan 8.150 nan 0.000 0.443 141 L N -0.759 120.424 121.223 -0.066 0.000 2.017 141 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 141 L C 3.137 179.996 176.870 -0.018 0.000 1.073 141 L CA 1.145 55.969 54.840 -0.027 0.000 0.745 141 L CB -0.607 41.415 42.059 -0.062 0.000 0.894 141 L HN 0.447 nan 8.230 nan 0.000 0.432 142 A N 0.266 123.065 122.820 -0.035 0.000 1.908 142 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 142 A C 2.219 179.798 177.584 -0.008 0.000 1.181 142 A CA 1.645 53.668 52.037 -0.023 0.000 0.627 142 A CB -0.699 18.283 19.000 -0.031 0.000 0.818 142 A HN 0.358 nan 8.150 nan 0.000 0.445 143 I N -0.512 120.057 120.570 -0.003 0.000 2.179 143 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 143 I C 2.344 178.474 176.117 0.021 0.000 1.088 143 I CA 1.304 62.610 61.300 0.010 0.000 1.357 143 I CB -0.328 37.683 38.000 0.018 0.000 1.051 143 I HN 0.162 nan 8.210 nan 0.000 0.409 144 V N 1.030 120.962 119.914 0.031 0.000 2.407 144 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 144 V C 1.783 177.893 176.094 0.026 0.000 1.055 144 V CA 1.699 64.022 62.300 0.039 0.000 1.049 144 V CB -0.739 31.119 31.823 0.058 0.000 0.662 144 V HN 0.470 nan 8.190 nan 0.000 0.455 145 N N -0.130 118.579 118.700 0.016 0.000 2.461 145 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 145 N C 0.578 176.092 175.510 0.007 0.000 1.134 145 N CA 0.194 53.250 53.050 0.010 0.000 0.878 145 N CB -0.206 38.282 38.487 0.003 0.000 0.972 145 N HN 0.472 nan 8.380 nan 0.000 0.456 146 D N 2.206 122.611 120.400 0.008 0.000 2.401 146 D HA 0.018 4.658 4.640 -0.000 0.000 0.254 146 D C -1.202 175.103 176.300 0.008 0.000 1.192 146 D CA -1.497 52.507 54.000 0.006 0.000 0.885 146 D CB 1.311 42.115 40.800 0.006 0.000 1.147 146 D HN 0.124 nan 8.370 nan 0.000 0.478 147 P HA 0.040 nan 4.420 nan 0.000 0.229 147 P C 0.048 177.352 177.300 0.007 0.000 1.160 147 P CA 0.001 63.105 63.100 0.006 0.000 0.777 147 P CB 0.185 31.887 31.700 0.004 0.000 0.814 148 A N 0.463 123.287 122.820 0.007 0.000 2.440 148 A HA 0.477 4.797 4.320 -0.000 0.000 0.251 148 A C 1.393 178.982 177.584 0.009 0.000 1.089 148 A CA 0.450 52.491 52.037 0.007 0.000 0.779 148 A CB -0.952 18.051 19.000 0.005 0.000 1.022 148 A HN 0.307 nan 8.150 nan 0.000 0.492 149 G N 0.694 109.499 108.800 0.009 0.000 2.160 149 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.251 149 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.251 149 G C -0.076 174.831 174.900 0.012 0.000 1.008 149 G CA 0.690 45.796 45.100 0.010 0.000 0.724 149 G HN 1.381 nan 8.290 nan 0.000 0.514 150 I N -0.569 120.008 120.570 0.012 0.000 2.918 150 I HA 0.426 4.596 4.170 -0.000 0.000 0.301 150 I C 0.163 176.287 176.117 0.012 0.000 1.312 150 I CA -0.809 60.499 61.300 0.014 0.000 1.007 150 I CB 1.739 39.749 38.000 0.016 0.000 1.281 150 I HN -0.005 nan 8.210 nan 0.000 0.440 151 T N 7.359 121.921 114.554 0.013 0.000 2.829 151 T HA 0.161 4.511 4.350 -0.000 0.000 0.293 151 T C -2.247 172.459 174.700 0.010 0.000 0.970 151 T CA -0.387 61.720 62.100 0.011 0.000 1.168 151 T CB -0.290 68.585 68.868 0.012 0.000 0.911 151 T HN 0.343 nan 8.240 nan 0.000 0.535 152 P HA 0.391 nan 4.420 nan 0.000 0.266 152 P C 0.115 177.419 177.300 0.007 0.000 1.195 152 P CA -0.093 63.011 63.100 0.007 0.000 0.768 152 P CB 0.768 32.471 31.700 0.006 0.000 0.838 153 G N 0.943 109.747 108.800 0.007 0.000 2.430 153 G HA2 0.315 4.275 3.960 -0.000 0.000 0.300 153 G HA3 0.315 4.275 3.960 -0.000 0.000 0.300 153 G C -2.098 172.805 174.900 0.005 0.000 1.330 153 G CA -0.617 44.487 45.100 0.006 0.000 0.813 153 G HN 0.556 nan 8.290 nan 0.000 0.487 154 D N -1.121 119.282 120.400 0.004 0.000 2.329 154 D HA 0.536 5.176 4.640 -0.000 0.000 0.232 154 D C 0.420 176.722 176.300 0.003 0.000 1.088 154 D CA -0.376 53.625 54.000 0.002 0.000 0.835 154 D CB 0.950 41.750 40.800 0.000 0.000 1.078 154 D HN 0.372 nan 8.370 nan 0.000 0.495 155 C N 3.072 122.375 119.300 0.005 0.000 2.976 155 C HA 0.140 4.600 4.460 -0.000 0.000 0.274 155 C C 2.112 177.104 174.990 0.003 0.000 1.487 155 C CA 0.082 59.104 59.018 0.007 0.000 1.789 155 C CB -1.510 26.238 27.740 0.014 0.000 2.771 155 C HN 0.765 nan 8.230 nan 0.000 0.551 156 S N 1.827 117.526 115.700 -0.001 0.000 2.368 156 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 156 S C 2.036 176.630 174.600 -0.011 0.000 1.030 156 S CA 1.466 59.663 58.200 -0.006 0.000 0.999 156 S CB -0.361 62.835 63.200 -0.007 0.000 0.844 156 S HN 0.629 nan 8.310 nan 0.000 0.459 157 A N 1.880 124.692 122.820 -0.012 0.000 1.902 157 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 157 A C 2.255 179.824 177.584 -0.024 0.000 1.181 157 A CA 1.556 53.581 52.037 -0.020 0.000 0.623 157 A CB -0.946 18.042 19.000 -0.019 0.000 0.818 157 A HN 0.506 nan 8.150 nan 0.000 0.443 158 L N -0.174 121.042 121.223 -0.011 0.000 2.046 158 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 158 L C 2.704 179.573 176.870 -0.001 0.000 1.077 158 L CA 2.199 57.038 54.840 -0.002 0.000 0.747 158 L CB -0.798 41.270 42.059 0.015 0.000 0.896 158 L HN 0.357 nan 8.230 nan 0.000 0.432 159 A N -1.642 121.180 122.820 0.004 0.000 1.883 159 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 159 A C 2.540 180.119 177.584 -0.008 0.000 1.186 159 A CA 2.054 54.098 52.037 0.011 0.000 0.624 159 A CB -1.235 17.770 19.000 0.007 0.000 0.822 159 A HN 0.530 nan 8.150 nan 0.000 0.444 160 S N -0.851 114.832 115.700 -0.028 0.000 2.382 160 S HA -0.221 4.249 4.470 -0.000 0.000 0.228 160 S C 2.025 176.564 174.600 -0.101 0.000 1.027 160 S CA 1.743 59.914 58.200 -0.048 0.000 0.991 160 S CB -0.325 62.848 63.200 -0.045 0.000 0.823 160 S HN 0.680 nan 8.310 nan 0.000 0.469 161 E N 0.186 120.307 120.200 -0.131 0.000 2.047 161 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 161 E C 2.036 178.378 176.600 -0.429 0.000 0.987 161 E CA 1.328 57.556 56.400 -0.285 0.000 0.799 161 E CB -0.224 29.362 29.700 -0.190 0.000 0.752 161 E HN 0.624 nan 8.360 nan 0.000 0.449 162 I N 1.108 121.594 120.570 -0.140 0.000 2.163 162 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 162 I C 2.622 178.815 176.117 0.127 0.000 1.085 162 I CA 1.078 62.401 61.300 0.038 0.000 1.347 162 I CB -0.399 37.709 38.000 0.179 0.000 1.044 162 I HN 0.178 nan 8.210 nan 0.000 0.408 163 A N 0.892 123.766 122.820 0.090 0.000 1.908 163 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 163 A C 2.494 180.134 177.584 0.094 0.000 1.181 163 A CA 2.421 54.538 52.037 0.133 0.000 0.627 163 A CB -0.913 18.108 19.000 0.034 0.000 0.818 163 A HN 0.561 nan 8.150 nan 0.000 0.445 164 S N -1.467 114.184 115.700 -0.081 0.000 2.423 164 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 164 S C 1.824 176.419 174.600 -0.009 0.000 1.014 164 S CA 1.378 59.520 58.200 -0.098 0.000 0.965 164 S CB -0.708 62.367 63.200 -0.208 0.000 0.785 164 S HN 0.534 nan 8.310 nan 0.000 0.495 165 Y N 0.791 121.120 120.300 0.049 0.000 2.220 165 Y HA 0.215 4.765 4.550 0.000 0.000 0.291 165 Y C 2.055 177.926 175.900 -0.048 0.000 1.129 165 Y CA -0.391 57.689 58.100 -0.033 0.000 1.161 165 Y CB -1.208 37.182 38.460 -0.116 0.000 0.997 165 Y HN 0.231 nan 8.280 nan 0.000 0.522 166 F N 0.750 120.799 119.950 0.166 0.000 2.134 166 F HA -0.209 4.318 4.527 0.000 0.000 0.299 166 F C 2.087 177.932 175.800 0.075 0.000 1.097 166 F CA 1.663 59.724 58.000 0.101 0.000 1.264 166 F CB -0.525 38.512 39.000 0.062 0.000 1.001 166 F HN 0.032 nan 8.300 nan 0.000 0.479 167 D N -0.322 120.226 120.400 0.246 0.000 2.144 167 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 167 D C 2.366 178.737 176.300 0.119 0.000 0.984 167 D CA 0.974 55.061 54.000 0.145 0.000 0.834 167 D CB -0.361 40.495 40.800 0.094 0.000 0.955 167 D HN 0.244 nan 8.370 nan 0.000 0.465 168 R N 0.605 121.180 120.500 0.125 0.000 2.083 168 R HA -0.077 4.263 4.340 -0.000 0.000 0.237 168 R C 2.339 178.692 176.300 0.089 0.000 1.137 168 R CA 1.369 57.531 56.100 0.102 0.000 0.951 168 R CB -0.284 30.090 30.300 0.124 0.000 0.851 168 R HN 0.105 nan 8.270 nan 0.000 0.434 169 A N 0.463 123.342 122.820 0.098 0.000 1.908 169 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 169 A C 2.422 180.069 177.584 0.106 0.000 1.181 169 A CA 1.603 53.693 52.037 0.089 0.000 0.627 169 A CB -0.913 18.141 19.000 0.091 0.000 0.818 169 A HN 0.486 nan 8.150 nan 0.000 0.445 170 C N -1.121 118.252 119.300 0.121 0.000 2.429 170 C HA 0.040 4.500 4.460 -0.000 0.000 0.277 170 C C 3.312 178.350 174.990 0.081 0.000 1.262 170 C CA 0.867 59.946 59.018 0.102 0.000 1.733 170 C CB -1.322 26.475 27.740 0.096 0.000 2.010 170 C HN 0.703 nan 8.230 nan 0.000 0.483 171 A N 0.115 122.979 122.820 0.074 0.000 2.015 171 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 171 A C 2.264 179.883 177.584 0.057 0.000 1.163 171 A CA 1.730 53.802 52.037 0.059 0.000 0.646 171 A CB -0.606 18.426 19.000 0.052 0.000 0.806 171 A HN 0.579 nan 8.150 nan 0.000 0.448 172 A N -0.274 122.582 122.820 0.061 0.000 2.066 172 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 172 A C 1.979 179.607 177.584 0.073 0.000 1.157 172 A CA 1.669 53.737 52.037 0.052 0.000 0.670 172 A CB -0.588 18.433 19.000 0.035 0.000 0.804 172 A HN 1.129 nan 8.150 nan 0.000 0.453 173 V N -4.186 115.793 119.914 0.107 0.000 3.661 173 V HA 0.229 4.349 4.120 -0.000 0.000 0.271 173 V C 0.924 177.088 176.094 0.117 0.000 1.315 173 V CA 0.373 62.771 62.300 0.164 0.000 1.072 173 V CB -0.372 31.597 31.823 0.243 0.000 0.830 173 V HN 0.197 nan 8.190 nan 0.000 0.443 174 S N 0.000 115.747 115.700 0.079 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.233 58.200 0.055 0.000 1.107 174 S CB 0.000 63.227 63.200 0.044 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517