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 2fx9_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT QSLSPGERAT LScRASSVGN NKLAWYQQRP GQAPRLLIYG DATA SEQUENCE ASSRPSGVAD RFSGSGSGTD FTLTISRLEP EDFAVYYcQQ YGQSLSTFGQ DATA SEQUENCE GTKVEVKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.603 176.600 0.006 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 I N 1.716 122.287 120.570 0.001 0.000 2.845 2 I HA -0.058 4.109 4.170 -0.007 0.000 0.290 2 I C 0.608 176.731 176.117 0.010 0.000 1.202 2 I CA 0.386 61.689 61.300 0.005 0.000 1.406 2 I CB 0.311 38.308 38.000 -0.006 0.000 1.383 2 I HN -0.023 nan 8.210 nan 0.000 0.549 3 V N 8.380 128.307 119.914 0.022 0.000 2.407 3 V HA 0.315 4.431 4.120 -0.007 0.000 0.278 3 V C 0.273 176.390 176.094 0.039 0.000 1.037 3 V CA -0.510 61.808 62.300 0.031 0.000 0.900 3 V CB 1.435 33.279 31.823 0.034 0.000 0.983 3 V HN 0.448 nan 8.190 nan 0.000 0.459 4 L N 4.663 125.912 121.223 0.043 0.000 2.282 4 L HA 0.540 4.876 4.340 -0.007 0.000 0.288 4 L C 0.149 177.062 176.870 0.070 0.000 1.033 4 L CA -0.148 54.721 54.840 0.049 0.000 0.807 4 L CB 1.722 43.795 42.059 0.023 0.000 1.209 4 L HN 0.557 nan 8.230 nan 0.000 0.423 5 T N 2.772 117.373 114.554 0.079 0.000 2.770 5 T HA 0.360 4.706 4.350 -0.007 0.000 0.283 5 T C -0.424 174.343 174.700 0.110 0.000 0.988 5 T CA -0.517 61.635 62.100 0.088 0.000 0.957 5 T CB 1.338 70.252 68.868 0.077 0.000 0.930 5 T HN 0.476 nan 8.240 nan 0.000 0.443 6 Q N 2.005 121.877 119.800 0.120 0.000 2.357 6 Q HA 0.628 4.964 4.340 -0.007 0.000 0.266 6 Q C -0.859 175.217 176.000 0.128 0.000 1.021 6 Q CA -0.506 55.388 55.803 0.151 0.000 0.784 6 Q CB 1.767 30.609 28.738 0.172 0.000 1.243 6 Q HN 0.601 nan 8.270 nan 0.000 0.465 7 S N 2.722 118.496 115.700 0.123 0.000 2.536 7 S HA 0.625 5.091 4.470 -0.007 0.000 0.271 7 S C -2.517 172.136 174.600 0.089 0.000 1.134 7 S CA -1.175 57.082 58.200 0.096 0.000 0.897 7 S CB 1.175 64.421 63.200 0.077 0.000 1.094 7 S HN 0.452 nan 8.310 nan 0.000 0.473 8 P HA 0.239 nan 4.420 nan 0.000 0.271 8 P C 0.890 178.240 177.300 0.083 0.000 1.233 8 P CA -0.207 62.936 63.100 0.072 0.000 0.789 8 P CB 0.269 32.007 31.700 0.063 0.000 0.951 9 G N 0.269 109.114 108.800 0.075 0.000 2.572 9 G HA2 0.031 3.987 3.960 -0.007 0.000 0.216 9 G HA3 0.031 3.987 3.960 -0.007 0.000 0.216 9 G C 0.157 175.104 174.900 0.078 0.000 1.133 9 G CA 0.488 45.634 45.100 0.076 0.000 0.791 9 G HN 0.598 nan 8.290 nan 0.000 0.538 10 T N -0.205 114.397 114.554 0.079 0.000 2.933 10 T HA 0.585 4.931 4.350 -0.007 0.000 0.305 10 T C -1.187 173.571 174.700 0.097 0.000 1.092 10 T CA -0.512 61.644 62.100 0.093 0.000 1.008 10 T CB 2.510 71.428 68.868 0.084 0.000 1.102 10 T HN 0.118 nan 8.240 nan 0.000 0.469 11 Q N 0.916 120.788 119.800 0.119 0.000 2.331 11 Q HA 0.608 4.944 4.340 -0.007 0.000 0.272 11 Q C -1.256 174.841 176.000 0.163 0.000 1.062 11 Q CA -0.881 54.991 55.803 0.115 0.000 0.806 11 Q CB 2.589 31.380 28.738 0.088 0.000 1.312 11 Q HN 0.559 nan 8.270 nan 0.000 0.431 12 S N 2.734 118.533 115.700 0.167 0.000 2.433 12 S HA 0.636 5.102 4.470 -0.007 0.000 0.310 12 S C -0.618 174.099 174.600 0.195 0.000 1.097 12 S CA -0.528 57.806 58.200 0.222 0.000 1.103 12 S CB 0.434 63.780 63.200 0.243 0.000 0.992 12 S HN 0.353 nan 8.310 nan 0.000 0.469 13 L N 1.461 122.836 121.223 0.253 0.000 2.393 13 L HA 0.594 4.930 4.340 -0.007 0.000 0.260 13 L C 0.157 177.190 176.870 0.271 0.000 1.002 13 L CA -0.799 54.173 54.840 0.220 0.000 0.818 13 L CB 2.150 44.307 42.059 0.163 0.000 1.369 13 L HN 0.528 nan 8.230 nan 0.000 0.412 14 S N 1.008 116.809 115.700 0.169 0.000 2.601 14 S HA 0.496 4.963 4.470 -0.007 0.000 0.271 14 S C -2.417 172.313 174.600 0.216 0.000 1.305 14 S CA -1.095 57.179 58.200 0.122 0.000 1.022 14 S CB 1.189 64.422 63.200 0.055 0.000 0.940 14 S HN 0.257 nan 8.310 nan 0.000 0.525 15 P HA 0.254 nan 4.420 nan 0.000 0.269 15 P C 0.808 178.181 177.300 0.121 0.000 1.215 15 P CA 0.853 64.086 63.100 0.223 0.000 0.780 15 P CB 0.289 32.038 31.700 0.080 0.000 0.898 16 G N 0.089 108.947 108.800 0.098 0.000 2.245 16 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.264 16 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.264 16 G C 0.335 175.236 174.900 0.002 0.000 0.985 16 G CA 0.032 45.149 45.100 0.028 0.000 0.625 16 G HN 0.562 nan 8.290 nan 0.000 0.536 17 E N -0.001 120.212 120.200 0.022 0.000 2.391 17 E HA 0.431 4.777 4.350 -0.007 0.000 0.255 17 E C 0.705 177.268 176.600 -0.062 0.000 1.187 17 E CA -0.579 55.817 56.400 -0.007 0.000 0.941 17 E CB 0.541 30.255 29.700 0.024 0.000 1.010 17 E HN 0.364 nan 8.360 nan 0.000 0.458 18 R N -0.076 120.383 120.500 -0.070 0.000 2.486 18 R HA 0.551 4.887 4.340 -0.007 0.000 0.286 18 R C -1.445 174.784 176.300 -0.119 0.000 0.999 18 R CA -0.232 55.803 56.100 -0.108 0.000 0.993 18 R CB 1.208 31.455 30.300 -0.089 0.000 1.084 18 R HN 0.453 nan 8.270 nan 0.000 0.487 19 A N 1.751 124.469 122.820 -0.169 0.000 2.393 19 A HA 0.525 4.841 4.320 -0.007 0.000 0.306 19 A C -1.162 176.304 177.584 -0.195 0.000 1.050 19 A CA -0.714 51.218 52.037 -0.175 0.000 0.724 19 A CB 1.794 20.657 19.000 -0.229 0.000 1.248 19 A HN 0.758 nan 8.150 nan 0.000 0.424 20 T N 0.266 114.728 114.554 -0.153 0.000 2.881 20 T HA 0.655 5.001 4.350 -0.007 0.000 0.291 20 T C -0.945 173.677 174.700 -0.131 0.000 0.990 20 T CA -0.503 61.503 62.100 -0.156 0.000 0.976 20 T CB 0.653 69.461 68.868 -0.099 0.000 0.970 20 T HN 0.333 nan 8.240 nan 0.000 0.438 21 L N 2.557 123.663 121.223 -0.195 0.000 2.329 21 L HA 0.743 5.079 4.340 -0.007 0.000 0.279 21 L C 0.505 177.417 176.870 0.071 0.000 1.014 21 L CA -0.411 54.380 54.840 -0.083 0.000 0.814 21 L CB 2.044 44.012 42.059 -0.153 0.000 1.257 21 L HN 0.876 nan 8.230 nan 0.000 0.424 22 S N 1.550 117.371 115.700 0.201 0.000 2.608 22 S HA 0.682 5.148 4.470 -0.007 0.000 0.291 22 S C -0.892 173.948 174.600 0.399 0.000 1.146 22 S CA -0.454 57.910 58.200 0.273 0.000 1.043 22 S CB 1.065 64.360 63.200 0.158 0.000 1.037 22 S HN 0.776 nan 8.310 nan 0.000 0.520 23 c N 6.064 124.892 118.600 0.381 0.000 2.789 23 c HA 0.588 5.154 4.570 -0.007 0.000 0.367 23 c C -1.043 173.196 174.090 0.247 0.000 1.062 23 c CA -0.645 55.849 56.329 0.275 0.000 1.297 23 c CB 0.052 42.652 42.510 0.151 0.000 1.794 23 c HN 0.930 nan 8.230 nan 0.000 0.474 24 R N 3.418 124.017 120.500 0.165 0.000 2.407 24 R HA 0.765 5.101 4.340 -0.007 0.000 0.303 24 R C -0.051 176.320 176.300 0.120 0.000 0.981 24 R CA -0.066 56.113 56.100 0.131 0.000 0.905 24 R CB 1.849 32.201 30.300 0.086 0.000 1.099 24 R HN 0.873 nan 8.270 nan 0.000 0.459 25 A N 1.091 123.987 122.820 0.127 0.000 2.330 25 A HA 0.298 4.614 4.320 -0.007 0.000 0.327 25 A C 1.050 178.673 177.584 0.065 0.000 1.155 25 A CA -0.470 51.629 52.037 0.103 0.000 0.803 25 A CB 0.925 20.015 19.000 0.150 0.000 1.208 25 A HN 0.813 nan 8.150 nan 0.000 0.477 26 S N 1.339 117.067 115.700 0.047 0.000 2.462 26 S HA -0.078 4.388 4.470 -0.007 0.000 0.243 26 S C 0.822 175.440 174.600 0.029 0.000 1.003 26 S CA 1.317 59.537 58.200 0.034 0.000 0.970 26 S CB -0.500 62.716 63.200 0.027 0.000 0.762 26 S HN 0.595 nan 8.310 nan 0.000 0.510 27 S N 1.674 117.394 115.700 0.033 0.000 2.523 27 S HA 0.413 4.879 4.470 -0.007 0.000 0.275 27 S C -0.175 174.461 174.600 0.059 0.000 1.281 27 S CA -0.719 57.509 58.200 0.047 0.000 1.050 27 S CB 1.419 64.634 63.200 0.025 0.000 0.937 27 S HN 0.247 nan 8.310 nan 0.000 0.492 28 V N 3.744 123.729 119.914 0.118 0.000 2.372 28 V HA 0.294 4.410 4.120 -0.007 0.000 0.261 28 V C 1.239 177.338 176.094 0.009 0.000 1.055 28 V CA -0.676 61.658 62.300 0.057 0.000 0.930 28 V CB 0.135 31.994 31.823 0.060 0.000 1.031 28 V HN 1.015 nan 8.190 nan 0.000 0.479 29 G N 4.470 113.247 108.800 -0.037 0.000 2.138 29 G HA2 -0.028 3.928 3.960 -0.007 0.000 0.244 29 G HA3 -0.028 3.928 3.960 -0.007 0.000 0.244 29 G C 0.687 175.538 174.900 -0.082 0.000 1.166 29 G CA 0.102 45.173 45.100 -0.049 0.000 0.902 29 G HN 0.917 nan 8.290 nan 0.000 0.460 30 N N 1.373 120.047 118.700 -0.043 0.000 2.681 30 N HA -0.242 4.494 4.740 -0.007 0.000 0.250 30 N C 0.727 176.199 175.510 -0.064 0.000 1.133 30 N CA 1.328 54.350 53.050 -0.046 0.000 0.732 30 N CB -1.228 37.225 38.487 -0.057 0.000 1.107 30 N HN 0.959 nan 8.380 nan 0.000 0.559 31 N N -0.930 117.752 118.700 -0.030 0.000 2.708 31 N HA -0.225 4.511 4.740 -0.007 0.000 0.249 31 N C -0.841 174.537 175.510 -0.221 0.000 1.097 31 N CA 0.690 53.738 53.050 -0.004 0.000 0.710 31 N CB -0.592 37.955 38.487 0.100 0.000 1.032 31 N HN 0.416 nan 8.380 nan 0.000 0.551 32 K N 1.031 121.191 120.400 -0.400 0.000 2.243 32 K HA 0.136 4.452 4.320 -0.007 0.000 0.232 32 K C -0.400 175.659 176.600 -0.902 0.000 1.237 32 K CA 0.148 55.931 56.287 -0.840 0.000 1.161 32 K CB 0.185 31.946 32.500 -1.231 0.000 1.505 32 K HN 0.174 nan 8.250 nan 0.000 0.271 33 L N 1.190 122.089 121.223 -0.540 0.000 2.329 33 L HA 0.583 4.919 4.340 -0.007 0.000 0.279 33 L C -1.008 175.787 176.870 -0.124 0.000 1.014 33 L CA -0.278 54.268 54.840 -0.490 0.000 0.814 33 L CB 1.655 43.090 42.059 -1.039 0.000 1.257 33 L HN 0.404 nan 8.230 nan 0.000 0.424 34 A N 3.352 126.143 122.820 -0.049 0.000 2.454 34 A HA 0.809 5.125 4.320 -0.007 0.000 0.302 34 A C -2.094 175.392 177.584 -0.164 0.000 1.079 34 A CA -0.487 51.561 52.037 0.019 0.000 0.731 34 A CB 0.863 19.919 19.000 0.093 0.000 1.299 34 A HN 0.702 nan 8.150 nan 0.000 0.413 35 W N -0.115 121.136 121.300 -0.082 0.000 2.736 35 W HA 0.697 5.353 4.660 -0.007 0.000 0.335 35 W C -1.230 175.218 176.519 -0.118 0.000 1.059 35 W CA 0.076 57.453 57.345 0.052 0.000 1.226 35 W CB 1.625 31.128 29.460 0.072 0.000 1.416 35 W HN 0.611 nan 8.180 nan 0.000 0.505 36 Y N 0.825 121.407 120.300 0.471 0.000 2.545 36 Y HA 0.404 4.950 4.550 -0.006 0.000 0.348 36 Y C -0.181 175.897 175.900 0.298 0.000 1.002 36 Y CA -1.468 56.827 58.100 0.325 0.000 1.039 36 Y CB 2.177 40.808 38.460 0.285 0.000 1.271 36 Y HN 0.315 nan 8.280 nan 0.000 0.467 37 Q N 2.407 122.366 119.800 0.264 0.000 2.337 37 Q HA 0.454 4.790 4.340 -0.007 0.000 0.266 37 Q C -1.581 174.412 176.000 -0.012 0.000 1.023 37 Q CA -0.843 54.923 55.803 -0.061 0.000 0.829 37 Q CB 1.990 30.659 28.738 -0.115 0.000 1.306 37 Q HN 0.808 nan 8.270 nan 0.000 0.449 38 Q N 3.891 123.634 119.800 -0.095 0.000 2.274 38 Q HA 0.397 4.733 4.340 -0.007 0.000 0.268 38 Q C -1.381 174.592 176.000 -0.045 0.000 1.015 38 Q CA -0.576 55.228 55.803 0.002 0.000 0.775 38 Q CB 1.548 30.369 28.738 0.139 0.000 1.256 38 Q HN 0.650 nan 8.270 nan 0.000 0.442 39 R N 3.402 123.889 120.500 -0.022 0.000 2.536 39 R HA 0.477 4.813 4.340 -0.007 0.000 0.279 39 R C -2.412 173.894 176.300 0.010 0.000 1.001 39 R CA -1.937 54.158 56.100 -0.008 0.000 1.027 39 R CB 0.691 30.995 30.300 0.006 0.000 1.096 39 R HN 0.460 nan 8.270 nan 0.000 0.502 40 P HA -0.044 nan 4.420 nan 0.000 0.262 40 P C 0.518 177.826 177.300 0.014 0.000 1.182 40 P CA 1.015 64.129 63.100 0.022 0.000 0.761 40 P CB 0.494 32.212 31.700 0.029 0.000 0.795 41 G N 1.568 110.374 108.800 0.010 0.000 2.184 41 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.264 41 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.264 41 G C 0.001 174.901 174.900 -0.001 0.000 0.975 41 G CA -0.101 45.001 45.100 0.003 0.000 0.642 41 G HN 0.592 nan 8.290 nan 0.000 0.536 42 Q N -0.349 119.451 119.800 0.000 0.000 2.399 42 Q HA 0.744 5.080 4.340 -0.007 0.000 0.276 42 Q C 0.282 176.276 176.000 -0.009 0.000 1.098 42 Q CA -0.413 55.389 55.803 -0.002 0.000 0.827 42 Q CB 2.051 30.792 28.738 0.004 0.000 1.386 42 Q HN 0.669 nan 8.270 nan 0.000 0.443 43 A N 1.771 124.583 122.820 -0.013 0.000 2.346 43 A HA 0.493 4.810 4.320 -0.007 0.000 0.252 43 A C -2.213 175.367 177.584 -0.007 0.000 1.089 43 A CA -0.885 51.136 52.037 -0.025 0.000 0.797 43 A CB -0.470 18.516 19.000 -0.024 0.000 1.047 43 A HN 0.407 nan 8.150 nan 0.000 0.494 44 P HA 0.344 nan 4.420 nan 0.000 0.272 44 P C -0.531 176.835 177.300 0.110 0.000 1.240 44 P CA -0.259 62.867 63.100 0.043 0.000 0.791 44 P CB 0.443 32.110 31.700 -0.055 0.000 0.978 45 R N 1.641 122.253 120.500 0.188 0.000 2.538 45 R HA 0.396 4.732 4.340 -0.007 0.000 0.292 45 R C -1.462 174.943 176.300 0.174 0.000 1.008 45 R CA -0.975 55.212 56.100 0.145 0.000 0.896 45 R CB 0.877 31.208 30.300 0.051 0.000 1.187 45 R HN 0.337 nan 8.270 nan 0.000 0.440 46 L N 5.615 126.900 121.223 0.104 0.000 2.410 46 L HA 0.158 4.494 4.340 -0.007 0.000 0.273 46 L C -0.009 176.799 176.870 -0.104 0.000 1.144 46 L CA 0.594 55.361 54.840 -0.121 0.000 0.863 46 L CB 0.723 42.706 42.059 -0.126 0.000 1.140 46 L HN 0.863 nan 8.230 nan 0.000 0.463 47 L N 5.201 126.346 121.223 -0.129 0.000 2.349 47 L HA 0.309 4.645 4.340 -0.007 0.000 0.200 47 L C -0.042 176.824 176.870 -0.006 0.000 1.064 47 L CA 0.135 54.901 54.840 -0.123 0.000 0.821 47 L CB 0.235 42.187 42.059 -0.178 0.000 1.027 47 L HN 0.451 nan 8.230 nan 0.000 0.476 48 I N -0.867 119.739 120.570 0.060 0.000 2.722 48 I HA 0.285 4.451 4.170 -0.007 0.000 0.295 48 I C -1.190 175.039 176.117 0.186 0.000 1.161 48 I CA -0.638 60.741 61.300 0.132 0.000 1.032 48 I CB 1.984 40.077 38.000 0.156 0.000 1.244 48 I HN -0.010 nan 8.210 nan 0.000 0.421 49 Y N 0.724 121.052 120.300 0.047 0.000 2.634 49 Y HA 0.760 5.306 4.550 -0.007 0.000 0.340 49 Y C 0.808 176.775 175.900 0.112 0.000 1.058 49 Y CA -1.293 56.857 58.100 0.083 0.000 1.081 49 Y CB 1.014 39.505 38.460 0.053 0.000 1.295 49 Y HN 0.783 nan 8.280 nan 0.000 0.487 50 G N 0.382 109.291 108.800 0.181 0.000 2.258 50 G HA2 0.039 3.995 3.960 -0.007 0.000 0.274 50 G HA3 0.039 3.995 3.960 -0.007 0.000 0.274 50 G C 1.015 175.877 174.900 -0.062 0.000 1.021 50 G CA 1.589 46.686 45.100 -0.006 0.000 0.798 50 G HN 2.332 nan 8.290 nan 0.000 0.507 51 A N -2.675 120.127 122.820 -0.029 0.000 4.414 51 A HA -0.073 4.243 4.320 -0.007 0.000 0.259 51 A C 2.148 179.792 177.584 0.099 0.000 0.774 51 A CA 3.174 55.240 52.037 0.047 0.000 1.184 51 A CB -1.758 17.306 19.000 0.107 0.000 1.070 51 A HN 2.512 nan 8.150 nan 0.000 0.747 52 S N -2.644 113.045 115.700 -0.018 0.000 2.760 52 S HA 0.480 4.946 4.470 -0.007 0.000 0.263 52 S C 0.031 174.546 174.600 -0.140 0.000 1.007 52 S CA 0.876 59.054 58.200 -0.036 0.000 1.358 52 S CB -0.180 63.017 63.200 -0.006 0.000 1.228 52 S HN 1.064 nan 8.310 nan 0.000 0.684 53 S N 2.674 118.168 115.700 -0.343 0.000 2.475 53 S HA 0.486 4.952 4.470 -0.007 0.000 0.281 53 S C -0.222 174.149 174.600 -0.380 0.000 1.198 53 S CA -0.609 57.289 58.200 -0.503 0.000 1.063 53 S CB 1.048 63.624 63.200 -1.041 0.000 0.972 53 S HN 0.515 nan 8.310 nan 0.000 0.486 54 R N 4.440 124.883 120.500 -0.095 0.000 2.207 54 R HA 0.316 4.652 4.340 -0.007 0.000 0.334 54 R C -2.511 173.894 176.300 0.176 0.000 1.013 54 R CA -1.729 54.406 56.100 0.059 0.000 0.858 54 R CB 0.477 30.814 30.300 0.060 0.000 1.094 54 R HN 0.350 nan 8.270 nan 0.000 0.457 55 P HA -0.022 nan 4.420 nan 0.000 0.271 55 P C -0.499 176.871 177.300 0.117 0.000 1.218 55 P CA -0.229 63.015 63.100 0.239 0.000 0.780 55 P CB 1.288 33.074 31.700 0.145 0.000 0.901 56 S N 1.232 116.985 115.700 0.088 0.000 2.558 56 S HA 0.270 4.736 4.470 -0.007 0.000 0.291 56 S C 1.395 176.023 174.600 0.046 0.000 1.306 56 S CA 1.093 59.329 58.200 0.060 0.000 1.056 56 S CB -1.166 62.061 63.200 0.044 0.000 0.836 56 S HN 0.964 nan 8.310 nan 0.000 0.504 57 G N 2.226 111.054 108.800 0.047 0.000 2.175 57 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.244 57 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.244 57 G C -0.093 174.837 174.900 0.049 0.000 0.982 57 G CA 0.019 45.144 45.100 0.041 0.000 0.641 57 G HN 1.178 nan 8.290 nan 0.000 0.527 58 V N 1.484 121.436 119.914 0.064 0.000 2.357 58 V HA 0.768 4.884 4.120 -0.007 0.000 0.284 58 V C 0.963 177.146 176.094 0.148 0.000 1.018 58 V CA -0.511 61.837 62.300 0.080 0.000 0.841 58 V CB 1.205 33.055 31.823 0.043 0.000 0.991 58 V HN 1.224 nan 8.190 nan 0.000 0.437 59 A N 3.394 126.343 122.820 0.214 0.000 2.586 59 A HA 0.072 4.388 4.320 -0.007 0.000 0.231 59 A C 1.185 178.898 177.584 0.216 0.000 1.055 59 A CA 0.554 52.715 52.037 0.207 0.000 0.756 59 A CB -0.030 19.102 19.000 0.220 0.000 0.988 59 A HN 1.101 nan 8.150 nan 0.000 0.509 60 D N 0.765 121.222 120.400 0.096 0.000 2.348 60 D HA -0.181 4.455 4.640 -0.007 0.000 0.216 60 D C 1.391 177.681 176.300 -0.018 0.000 0.970 60 D CA 1.044 55.075 54.000 0.052 0.000 0.889 60 D CB -0.210 40.602 40.800 0.019 0.000 0.912 60 D HN 0.748 nan 8.370 nan 0.000 0.524 61 R N -0.435 119.999 120.500 -0.111 0.000 2.357 61 R HA 0.028 4.365 4.340 -0.007 0.000 0.202 61 R C -0.401 175.632 176.300 -0.447 0.000 1.047 61 R CA 0.231 56.155 56.100 -0.293 0.000 1.034 61 R CB -0.611 29.454 30.300 -0.392 0.000 0.875 61 R HN 0.083 nan 8.270 nan 0.000 0.473 62 F N 1.933 121.840 119.950 -0.072 0.000 2.404 62 F HA 0.313 4.836 4.527 -0.007 0.000 0.354 62 F C 0.189 175.926 175.800 -0.106 0.000 1.122 62 F CA -0.650 57.287 58.000 -0.105 0.000 1.080 62 F CB 1.727 40.688 39.000 -0.065 0.000 1.131 62 F HN 0.032 nan 8.300 nan 0.000 0.471 63 S N 1.683 117.383 115.700 -0.001 0.000 2.541 63 S HA 0.921 5.387 4.470 -0.007 0.000 0.280 63 S C -0.591 173.951 174.600 -0.098 0.000 1.112 63 S CA -0.838 57.338 58.200 -0.039 0.000 0.925 63 S CB 1.771 64.934 63.200 -0.062 0.000 1.067 63 S HN 0.865 nan 8.310 nan 0.000 0.479 64 G N 0.793 109.558 108.800 -0.058 0.000 2.482 64 G HA2 0.742 4.698 3.960 -0.007 0.000 0.317 64 G HA3 0.742 4.698 3.960 -0.007 0.000 0.317 64 G C -0.632 174.293 174.900 0.042 0.000 1.241 64 G CA -0.570 44.503 45.100 -0.046 0.000 0.967 64 G HN 1.462 nan 8.290 nan 0.000 0.482 65 S N -0.566 115.198 115.700 0.107 0.000 2.705 65 S HA 0.967 5.433 4.470 -0.007 0.000 0.280 65 S C 0.059 174.804 174.600 0.243 0.000 1.174 65 S CA -0.012 58.265 58.200 0.129 0.000 0.823 65 S CB 1.622 64.850 63.200 0.047 0.000 1.162 65 S HN 2.625 nan 8.310 nan 0.000 0.487 66 G N -0.150 108.734 108.800 0.141 0.000 2.462 66 G HA2 0.452 4.408 3.960 -0.007 0.000 0.685 66 G HA3 0.452 4.408 3.960 -0.007 0.000 0.685 66 G C -0.509 174.376 174.900 -0.024 0.000 1.295 66 G CA 0.138 45.238 45.100 0.001 0.000 0.941 66 G HN 2.453 nan 8.290 nan 0.000 0.554 67 S N -1.744 113.659 115.700 -0.495 0.000 2.627 67 S HA 0.891 5.357 4.470 -0.007 0.000 0.268 67 S C 1.225 175.544 174.600 -0.468 0.000 1.130 67 S CA 0.690 58.746 58.200 -0.241 0.000 0.819 67 S CB 1.142 64.321 63.200 -0.034 0.000 1.100 67 S HN 3.108 nan 8.310 nan 0.000 0.465 68 G N 1.462 110.200 108.800 -0.102 0.000 3.879 68 G HA2 -0.358 3.598 3.960 -0.007 0.000 0.318 68 G HA3 -0.358 3.598 3.960 -0.007 0.000 0.318 68 G C 0.866 175.733 174.900 -0.055 0.000 1.344 68 G CA 1.819 46.876 45.100 -0.073 0.000 1.024 68 G HN 2.314 nan 8.290 nan 0.000 0.681 69 T N -2.439 111.975 114.554 -0.234 0.000 3.041 69 T HA 0.452 4.798 4.350 -0.007 0.000 0.276 69 T C 0.012 174.574 174.700 -0.230 0.000 0.948 69 T CA 1.122 63.169 62.100 -0.088 0.000 0.885 69 T CB 0.903 69.758 68.868 -0.022 0.000 1.175 69 T HN 0.747 nan 8.240 nan 0.000 0.529 70 D N 0.271 120.326 120.400 -0.574 0.000 2.278 70 D HA 0.609 5.245 4.640 -0.007 0.000 0.245 70 D C -1.284 174.550 176.300 -0.777 0.000 1.052 70 D CA -0.565 53.185 54.000 -0.416 0.000 0.834 70 D CB 0.863 41.523 40.800 -0.234 0.000 1.194 70 D HN 0.150 nan 8.370 nan 0.000 0.481 71 F N 1.021 121.048 119.950 0.128 0.000 2.626 71 F HA 0.584 5.107 4.527 -0.007 0.000 0.311 71 F C -0.114 175.865 175.800 0.297 0.000 1.088 71 F CA -0.700 57.425 58.000 0.208 0.000 0.949 71 F CB 2.703 41.848 39.000 0.243 0.000 1.322 71 F HN 0.086 nan 8.300 nan 0.000 0.461 72 T N 2.487 117.310 114.554 0.449 0.000 2.993 72 T HA 0.547 4.893 4.350 -0.007 0.000 0.312 72 T C -1.850 172.760 174.700 -0.151 0.000 1.115 72 T CA -0.481 61.726 62.100 0.178 0.000 1.027 72 T CB 1.993 70.889 68.868 0.047 0.000 1.116 72 T HN 0.502 nan 8.240 nan 0.000 0.464 73 L N 2.773 123.598 121.223 -0.663 0.000 2.317 73 L HA 0.814 5.150 4.340 -0.007 0.000 0.281 73 L C -0.586 175.965 176.870 -0.532 0.000 1.024 73 L CA 0.259 54.520 54.840 -0.965 0.000 0.810 73 L CB 1.642 42.584 42.059 -1.862 0.000 1.240 73 L HN 0.673 nan 8.230 nan 0.000 0.427 74 T N 6.110 120.446 114.554 -0.363 0.000 2.861 74 T HA 0.597 4.943 4.350 -0.007 0.000 0.287 74 T C -0.442 174.090 174.700 -0.280 0.000 1.003 74 T CA -0.176 61.758 62.100 -0.276 0.000 0.977 74 T CB 1.170 69.925 68.868 -0.189 0.000 0.996 74 T HN 0.435 nan 8.240 nan 0.000 0.448 75 I N 2.999 123.376 120.570 -0.323 0.000 2.405 75 I HA 0.171 4.337 4.170 -0.007 0.000 0.280 75 I C 1.646 177.569 176.117 -0.324 0.000 1.027 75 I CA -0.599 60.442 61.300 -0.432 0.000 1.161 75 I CB 1.660 39.368 38.000 -0.488 0.000 1.300 75 I HN 0.804 nan 8.210 nan 0.000 0.463 76 S N 5.997 121.523 115.700 -0.289 0.000 2.365 76 S HA -0.197 4.269 4.470 -0.007 0.000 0.225 76 S C 0.898 175.392 174.600 -0.178 0.000 1.039 76 S CA 0.907 58.988 58.200 -0.197 0.000 1.033 76 S CB -0.193 62.908 63.200 -0.164 0.000 0.887 76 S HN 0.799 nan 8.310 nan 0.000 0.447 77 R N -0.031 120.342 120.500 -0.211 0.000 2.515 77 R HA 0.565 4.901 4.340 -0.007 0.000 0.291 77 R C -1.552 174.640 176.300 -0.181 0.000 1.046 77 R CA -0.767 55.241 56.100 -0.153 0.000 0.914 77 R CB 0.752 30.991 30.300 -0.102 0.000 1.191 77 R HN 0.193 nan 8.270 nan 0.000 0.435 78 L N 3.852 124.986 121.223 -0.149 0.000 2.485 78 L HA 0.176 4.512 4.340 -0.007 0.000 0.279 78 L C 0.338 177.226 176.870 0.030 0.000 1.124 78 L CA -0.087 54.651 54.840 -0.171 0.000 0.888 78 L CB 0.327 42.199 42.059 -0.312 0.000 1.217 78 L HN 0.574 nan 8.230 nan 0.000 0.464 79 E N 4.603 124.820 120.200 0.028 0.000 2.318 79 E HA 0.171 4.517 4.350 -0.007 0.000 0.265 79 E C -1.539 175.222 176.600 0.268 0.000 1.069 79 E CA -1.987 54.484 56.400 0.118 0.000 0.893 79 E CB 0.782 30.525 29.700 0.072 0.000 1.076 79 E HN 0.242 nan 8.360 nan 0.000 0.414 80 P HA -0.195 nan 4.420 nan 0.000 0.218 80 P C 0.588 178.068 177.300 0.301 0.000 1.154 80 P CA 1.576 64.820 63.100 0.239 0.000 0.872 80 P CB 0.257 32.012 31.700 0.091 0.000 0.790 81 E N -1.229 119.099 120.200 0.214 0.000 2.478 81 E HA -0.111 4.235 4.350 -0.007 0.000 0.198 81 E C 0.833 177.572 176.600 0.231 0.000 1.046 81 E CA 0.439 56.954 56.400 0.190 0.000 0.870 81 E CB -0.363 29.423 29.700 0.142 0.000 0.818 81 E HN 0.356 nan 8.360 nan 0.000 0.527 82 D N -0.116 120.437 120.400 0.255 0.000 2.349 82 D HA -0.024 4.612 4.640 -0.007 0.000 0.215 82 D C -0.248 176.125 176.300 0.123 0.000 1.016 82 D CA 0.362 54.496 54.000 0.224 0.000 0.870 82 D CB 0.046 40.892 40.800 0.077 0.000 0.917 82 D HN 0.071 nan 8.370 nan 0.000 0.524 83 F N 1.214 121.258 119.950 0.156 0.000 2.434 83 F HA 0.456 4.978 4.527 -0.007 0.000 0.358 83 F C 0.887 176.730 175.800 0.070 0.000 1.136 83 F CA -0.318 57.762 58.000 0.133 0.000 1.157 83 F CB 0.572 39.619 39.000 0.078 0.000 1.167 83 F HN -0.157 nan 8.300 nan 0.000 0.539 84 A N 1.850 124.743 122.820 0.121 0.000 2.809 84 A HA 0.762 5.078 4.320 -0.007 0.000 0.310 84 A C -1.614 175.859 177.584 -0.185 0.000 1.138 84 A CA -0.719 51.285 52.037 -0.054 0.000 0.610 84 A CB 0.453 19.350 19.000 -0.170 0.000 1.432 84 A HN 0.169 nan 8.150 nan 0.000 0.597 85 V N 0.337 120.077 119.914 -0.291 0.000 2.539 85 V HA 0.554 4.670 4.120 -0.007 0.000 0.292 85 V C -1.329 174.421 176.094 -0.574 0.000 1.045 85 V CA -0.096 62.008 62.300 -0.327 0.000 0.945 85 V CB 1.012 32.664 31.823 -0.285 0.000 0.993 85 V HN 0.627 nan 8.190 nan 0.000 0.464 86 Y N 3.337 123.539 120.300 -0.164 0.000 2.350 86 Y HA 0.644 5.190 4.550 -0.006 0.000 0.338 86 Y C -0.593 175.281 175.900 -0.043 0.000 0.961 86 Y CA -0.669 57.449 58.100 0.031 0.000 1.100 86 Y CB 1.607 40.181 38.460 0.191 0.000 1.179 86 Y HN 0.516 nan 8.280 nan 0.000 0.454 87 Y N 1.693 122.260 120.300 0.445 0.000 2.429 87 Y HA 0.593 5.138 4.550 -0.007 0.000 0.342 87 Y C 0.010 176.084 175.900 0.290 0.000 1.004 87 Y CA -1.431 56.863 58.100 0.324 0.000 1.075 87 Y CB 1.488 40.072 38.460 0.207 0.000 1.214 87 Y HN 0.703 nan 8.280 nan 0.000 0.455 88 c N 1.745 120.419 118.600 0.123 0.000 2.411 88 c HA 0.806 5.372 4.570 -0.007 0.000 0.330 88 c C -0.659 173.390 174.090 -0.068 0.000 1.224 88 c CA -0.758 55.335 56.329 -0.392 0.000 1.770 88 c CB 1.004 42.816 42.510 -1.165 0.000 2.297 88 c HN 0.906 nan 8.230 nan 0.000 0.507 89 Q N 1.908 121.633 119.800 -0.126 0.000 2.397 89 Q HA 0.620 4.956 4.340 -0.007 0.000 0.275 89 Q C -1.456 174.431 176.000 -0.188 0.000 1.090 89 Q CA -0.179 55.457 55.803 -0.278 0.000 0.809 89 Q CB 2.277 30.666 28.738 -0.582 0.000 1.362 89 Q HN 0.931 nan 8.270 nan 0.000 0.431 90 Q N 1.684 121.364 119.800 -0.199 0.000 2.333 90 Q HA 0.341 4.677 4.340 -0.007 0.000 0.267 90 Q C -1.549 174.431 176.000 -0.034 0.000 1.012 90 Q CA -0.530 55.176 55.803 -0.160 0.000 0.824 90 Q CB 0.941 29.565 28.738 -0.190 0.000 1.290 90 Q HN 0.666 nan 8.270 nan 0.000 0.449 91 Y N 0.487 120.687 120.300 -0.167 0.000 2.699 91 Y HA 0.629 5.175 4.550 -0.007 0.000 0.282 91 Y C 0.979 176.833 175.900 -0.077 0.000 1.058 91 Y CA -1.081 56.946 58.100 -0.122 0.000 1.194 91 Y CB 0.147 38.546 38.460 -0.101 0.000 1.193 91 Y HN 0.713 nan 8.280 nan 0.000 0.562 92 G N 0.589 109.276 108.800 -0.187 0.000 2.744 92 G HA2 0.107 4.063 3.960 -0.007 0.000 0.211 92 G HA3 0.107 4.063 3.960 -0.007 0.000 0.211 92 G C 0.324 175.186 174.900 -0.063 0.000 1.143 92 G CA 0.334 45.340 45.100 -0.156 0.000 0.788 92 G HN 0.541 nan 8.290 nan 0.000 0.534 93 Q N -2.103 117.677 119.800 -0.032 0.000 2.565 93 Q HA 0.479 4.815 4.340 -0.007 0.000 0.294 93 Q C 0.324 176.325 176.000 0.003 0.000 1.005 93 Q CA -0.625 55.171 55.803 -0.012 0.000 0.771 93 Q CB 0.943 29.671 28.738 -0.015 0.000 1.486 93 Q HN -0.089 nan 8.270 nan 0.000 0.422 94 S N -0.128 115.574 115.700 0.004 0.000 2.387 94 S HA -0.070 4.396 4.470 -0.007 0.000 0.230 94 S C 0.834 175.435 174.600 0.001 0.000 1.035 94 S CA 0.888 59.091 58.200 0.006 0.000 1.014 94 S CB -0.169 63.033 63.200 0.004 0.000 0.836 94 S HN 0.471 nan 8.310 nan 0.000 0.466 95 L N 2.632 123.852 121.223 -0.005 0.000 2.302 95 L HA 0.280 4.616 4.340 -0.007 0.000 0.285 95 L C 0.153 177.010 176.870 -0.022 0.000 1.090 95 L CA -0.274 54.560 54.840 -0.010 0.000 0.866 95 L CB 0.579 42.634 42.059 -0.007 0.000 1.244 95 L HN 0.117 nan 8.230 nan 0.000 0.435 96 S N 3.180 118.859 115.700 -0.034 0.000 2.580 96 S HA 0.564 5.030 4.470 -0.007 0.000 0.274 96 S C 0.031 174.562 174.600 -0.114 0.000 1.329 96 S CA -0.198 57.955 58.200 -0.079 0.000 1.036 96 S CB 0.904 64.041 63.200 -0.105 0.000 0.919 96 S HN 0.744 nan 8.310 nan 0.000 0.515 97 T N 1.217 115.662 114.554 -0.183 0.000 2.883 97 T HA 0.722 5.068 4.350 -0.007 0.000 0.301 97 T C -1.109 173.424 174.700 -0.277 0.000 1.158 97 T CA -0.665 61.353 62.100 -0.137 0.000 1.007 97 T CB 0.825 69.667 68.868 -0.043 0.000 1.186 97 T HN 0.403 nan 8.240 nan 0.000 0.499 98 F N -0.144 119.784 119.950 -0.037 0.000 2.579 98 F HA 0.751 5.274 4.527 -0.005 0.000 0.324 98 F C 1.093 176.899 175.800 0.010 0.000 1.058 98 F CA -0.452 57.527 58.000 -0.035 0.000 0.944 98 F CB 2.045 40.983 39.000 -0.103 0.000 1.245 98 F HN 1.043 nan 8.300 nan 0.000 0.477 99 G N 0.161 109.125 108.800 0.275 0.000 2.557 99 G HA2 0.251 4.207 3.960 -0.007 0.000 0.292 99 G HA3 0.251 4.207 3.960 -0.007 0.000 0.292 99 G C 0.127 175.197 174.900 0.285 0.000 1.237 99 G CA -0.374 44.847 45.100 0.202 0.000 0.978 99 G HN 0.519 nan 8.290 nan 0.000 0.498 100 Q N -0.419 119.514 119.800 0.222 0.000 2.435 100 Q HA 0.177 4.513 4.340 -0.007 0.000 0.207 100 Q C 1.246 177.414 176.000 0.281 0.000 0.956 100 Q CA 0.843 56.787 55.803 0.235 0.000 0.917 100 Q CB 0.167 28.992 28.738 0.146 0.000 0.997 100 Q HN 1.146 nan 8.270 nan 0.000 0.497 101 G N 0.576 109.499 108.800 0.205 0.000 2.719 101 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.686 101 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.686 101 G C -0.718 174.166 174.900 -0.026 0.000 1.201 101 G CA -0.438 44.597 45.100 -0.108 0.000 0.768 101 G HN 0.051 nan 8.290 nan 0.000 0.629 102 T N 2.035 116.591 114.554 0.003 0.000 2.812 102 T HA 0.571 4.917 4.350 -0.007 0.000 0.282 102 T C 0.197 174.951 174.700 0.090 0.000 0.990 102 T CA -0.546 61.611 62.100 0.094 0.000 0.960 102 T CB 1.630 70.607 68.868 0.181 0.000 0.948 102 T HN 0.718 nan 8.240 nan 0.000 0.438 103 K N 3.065 123.516 120.400 0.084 0.000 2.213 103 K HA 0.579 4.895 4.320 -0.007 0.000 0.270 103 K C -1.109 175.591 176.600 0.167 0.000 1.002 103 K CA -0.597 55.751 56.287 0.102 0.000 0.868 103 K CB 0.856 33.406 32.500 0.084 0.000 1.093 103 K HN 0.329 nan 8.250 nan 0.000 0.454 104 V N 5.395 125.437 119.914 0.213 0.000 2.311 104 V HA 0.167 4.283 4.120 -0.007 0.000 0.275 104 V C -0.290 176.032 176.094 0.379 0.000 1.022 104 V CA -0.674 61.767 62.300 0.236 0.000 0.830 104 V CB 0.707 32.623 31.823 0.155 0.000 1.012 104 V HN 0.906 nan 8.190 nan 0.000 0.452 105 E N 4.122 124.561 120.200 0.398 0.000 2.239 105 E HA 0.686 5.032 4.350 -0.007 0.000 0.261 105 E C -0.981 175.877 176.600 0.429 0.000 1.016 105 E CA -0.955 55.699 56.400 0.423 0.000 0.882 105 E CB 1.734 31.655 29.700 0.369 0.000 1.190 105 E HN 0.244 nan 8.360 nan 0.000 0.415 106 V N 1.641 121.567 119.914 0.021 0.000 2.408 106 V HA 0.128 4.244 4.120 -0.007 0.000 0.267 106 V C 0.231 176.232 176.094 -0.156 0.000 1.047 106 V CA -0.463 61.651 62.300 -0.310 0.000 0.937 106 V CB 0.400 31.794 31.823 -0.714 0.000 0.999 106 V HN 0.614 nan 8.190 nan 0.000 0.472 107 K N 5.732 126.113 120.400 -0.032 0.000 2.276 107 K HA 0.528 4.844 4.320 -0.007 0.000 0.283 107 K C 0.125 176.560 176.600 -0.276 0.000 1.044 107 K CA -0.465 55.787 56.287 -0.057 0.000 0.944 107 K CB 0.580 33.145 32.500 0.109 0.000 1.012 107 K HN 0.875 nan 8.250 nan 0.000 0.472 108 R N 0.449 120.611 120.500 -0.563 0.000 2.906 108 R HA 0.358 4.694 4.340 -0.007 0.000 0.258 108 R C -0.939 175.220 176.300 -0.236 0.000 1.156 108 R CA -0.891 54.961 56.100 -0.412 0.000 0.996 108 R CB -0.140 29.851 30.300 -0.514 0.000 1.259 108 R HN 0.543 nan 8.270 nan 0.000 0.462 109 T N -1.034 113.459 114.554 -0.101 0.000 2.856 109 T HA 0.294 4.640 4.350 -0.007 0.000 0.306 109 T C 0.542 175.334 174.700 0.153 0.000 1.062 109 T CA -0.792 61.328 62.100 0.033 0.000 1.083 109 T CB 0.607 69.489 68.868 0.023 0.000 0.984 109 T HN 0.334 nan 8.240 nan 0.000 0.542 110 V N 1.531 121.571 119.914 0.211 0.000 2.655 110 V HA 0.482 4.598 4.120 -0.007 0.000 0.300 110 V C 0.672 176.913 176.094 0.245 0.000 1.044 110 V CA -0.131 62.345 62.300 0.294 0.000 1.095 110 V CB 0.119 32.066 31.823 0.207 0.000 0.952 110 V HN 1.241 nan 8.190 nan 0.000 0.485 111 A N 4.435 127.444 122.820 0.315 0.000 2.385 111 A HA 0.806 5.122 4.320 -0.007 0.000 0.290 111 A C 0.015 177.716 177.584 0.195 0.000 1.094 111 A CA -0.223 51.942 52.037 0.214 0.000 0.729 111 A CB 1.076 20.183 19.000 0.178 0.000 1.194 111 A HN 1.314 nan 8.150 nan 0.000 0.442 112 A N 4.524 127.417 122.820 0.122 0.000 2.462 112 A HA 0.626 4.942 4.320 -0.007 0.000 0.243 112 A C -2.028 175.527 177.584 -0.049 0.000 1.076 112 A CA -0.897 51.150 52.037 0.016 0.000 0.773 112 A CB -0.332 18.689 19.000 0.035 0.000 1.010 112 A HN 0.615 nan 8.150 nan 0.000 0.493 113 P HA 0.206 nan 4.420 nan 0.000 0.277 113 P C -0.451 176.799 177.300 -0.084 0.000 1.240 113 P CA -0.225 62.831 63.100 -0.075 0.000 0.798 113 P CB 1.167 32.675 31.700 -0.319 0.000 0.979 114 S N 0.995 116.683 115.700 -0.021 0.000 2.438 114 S HA 0.400 4.866 4.470 -0.007 0.000 0.293 114 S C 0.072 174.499 174.600 -0.288 0.000 1.141 114 S CA -0.699 57.411 58.200 -0.150 0.000 1.080 114 S CB 0.281 63.468 63.200 -0.022 0.000 0.978 114 S HN 0.231 nan 8.310 nan 0.000 0.479 115 V N 4.022 123.652 119.914 -0.473 0.000 2.481 115 V HA 0.607 4.723 4.120 -0.007 0.000 0.286 115 V C -0.727 174.924 176.094 -0.737 0.000 1.042 115 V CA -0.550 61.492 62.300 -0.430 0.000 0.928 115 V CB 0.286 31.934 31.823 -0.291 0.000 0.986 115 V HN 0.863 nan 8.190 nan 0.000 0.462 116 F N 3.866 123.747 119.950 -0.115 0.000 2.588 116 F HA 0.678 5.201 4.527 -0.008 0.000 0.310 116 F C -0.293 175.283 175.800 -0.374 0.000 1.082 116 F CA -0.635 57.205 58.000 -0.266 0.000 0.929 116 F CB 1.997 40.822 39.000 -0.292 0.000 1.254 116 F HN 0.336 nan 8.300 nan 0.000 0.455 117 I N 2.569 122.961 120.570 -0.298 0.000 2.545 117 I HA 0.589 4.755 4.170 -0.007 0.000 0.292 117 I C -1.837 174.050 176.117 -0.384 0.000 1.040 117 I CA -0.672 60.536 61.300 -0.154 0.000 1.068 117 I CB 1.414 39.504 38.000 0.150 0.000 1.251 117 I HN 0.460 nan 8.210 nan 0.000 0.424 118 F N 7.287 127.365 119.950 0.214 0.000 2.493 118 F HA 0.596 5.119 4.527 -0.007 0.000 0.329 118 F C -2.342 173.408 175.800 -0.084 0.000 1.126 118 F CA -2.214 55.810 58.000 0.039 0.000 0.937 118 F CB 1.317 40.335 39.000 0.031 0.000 1.146 118 F HN 0.251 nan 8.300 nan 0.000 0.442 119 P HA 0.199 nan 4.420 nan 0.000 0.276 119 P C -2.503 174.643 177.300 -0.256 0.000 1.261 119 P CA -1.189 61.548 63.100 -0.606 0.000 0.800 119 P CB 0.105 31.194 31.700 -1.018 0.000 1.066 120 P HA 0.040 nan 4.420 nan 0.000 0.275 120 P C -0.388 176.788 177.300 -0.206 0.000 1.228 120 P CA 0.002 62.929 63.100 -0.287 0.000 0.786 120 P CB 0.403 31.793 31.700 -0.517 0.000 0.927 121 S N 0.960 116.571 115.700 -0.148 0.000 2.580 121 S HA 0.090 4.556 4.470 -0.007 0.000 0.274 121 S C 0.825 175.369 174.600 -0.094 0.000 1.329 121 S CA -0.315 57.823 58.200 -0.104 0.000 1.036 121 S CB 0.337 63.486 63.200 -0.085 0.000 0.919 121 S HN 0.308 nan 8.310 nan 0.000 0.515 122 D N 1.086 121.449 120.400 -0.061 0.000 2.218 122 D HA -0.103 4.533 4.640 -0.007 0.000 0.204 122 D C 1.644 177.919 176.300 -0.041 0.000 0.976 122 D CA 1.266 55.243 54.000 -0.039 0.000 0.853 122 D CB -0.230 40.559 40.800 -0.019 0.000 0.939 122 D HN 0.895 nan 8.370 nan 0.000 0.481 123 E N 0.252 120.425 120.200 -0.046 0.000 2.204 123 E HA -0.193 4.153 4.350 -0.007 0.000 0.194 123 E C 1.899 178.470 176.600 -0.049 0.000 0.989 123 E CA 0.696 57.071 56.400 -0.041 0.000 0.824 123 E CB 0.172 29.847 29.700 -0.042 0.000 0.756 123 E HN 0.289 nan 8.360 nan 0.000 0.477 124 Q N 0.171 119.931 119.800 -0.067 0.000 2.089 124 Q HA -0.073 4.263 4.340 -0.007 0.000 0.195 124 Q C 2.372 178.327 176.000 -0.074 0.000 0.963 124 Q CA 0.453 56.211 55.803 -0.075 0.000 0.834 124 Q CB 0.015 28.694 28.738 -0.099 0.000 0.906 124 Q HN 0.316 nan 8.270 nan 0.000 0.452 125 L N 0.965 122.135 121.223 -0.089 0.000 2.064 125 L HA -0.282 4.054 4.340 -0.007 0.000 0.216 125 L C 2.351 179.203 176.870 -0.029 0.000 1.077 125 L CA 1.779 56.577 54.840 -0.069 0.000 0.766 125 L CB -0.425 41.606 42.059 -0.047 0.000 0.890 125 L HN 0.203 nan 8.230 nan 0.000 0.435 126 K N -0.136 120.249 120.400 -0.025 0.000 2.211 126 K HA -0.141 4.175 4.320 -0.007 0.000 0.204 126 K C 2.050 178.641 176.600 -0.015 0.000 1.047 126 K CA 1.573 57.852 56.287 -0.014 0.000 0.935 126 K CB -0.217 32.275 32.500 -0.014 0.000 0.728 126 K HN 0.404 nan 8.250 nan 0.000 0.452 127 S N -0.769 114.917 115.700 -0.024 0.000 2.603 127 S HA 0.124 4.590 4.470 -0.007 0.000 0.220 127 S C 1.339 175.929 174.600 -0.018 0.000 0.967 127 S CA 0.268 58.456 58.200 -0.021 0.000 0.920 127 S CB 0.259 63.443 63.200 -0.028 0.000 0.773 127 S HN 0.424 nan 8.310 nan 0.000 0.529 128 G N -0.200 108.590 108.800 -0.016 0.000 2.141 128 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.231 128 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.231 128 G C 0.065 174.956 174.900 -0.016 0.000 0.984 128 G CA 0.101 45.196 45.100 -0.008 0.000 0.660 128 G HN 0.699 nan 8.290 nan 0.000 0.525 129 T N -0.140 114.391 114.554 -0.040 0.000 2.900 129 T HA 0.787 5.133 4.350 -0.007 0.000 0.295 129 T C -0.334 174.294 174.700 -0.120 0.000 1.044 129 T CA 0.291 62.355 62.100 -0.059 0.000 0.995 129 T CB 2.113 70.948 68.868 -0.054 0.000 1.072 129 T HN 1.522 nan 8.240 nan 0.000 0.473 130 A N 1.778 124.503 122.820 -0.159 0.000 2.340 130 A HA 0.709 5.025 4.320 -0.007 0.000 0.297 130 A C -0.286 177.140 177.584 -0.264 0.000 1.195 130 A CA -0.661 51.182 52.037 -0.324 0.000 0.769 130 A CB 0.882 19.548 19.000 -0.557 0.000 1.163 130 A HN 0.624 nan 8.150 nan 0.000 0.472 131 S N 1.259 116.818 115.700 -0.235 0.000 2.433 131 S HA 0.551 5.017 4.470 -0.007 0.000 0.310 131 S C -0.173 174.335 174.600 -0.154 0.000 1.097 131 S CA -0.445 57.657 58.200 -0.163 0.000 1.103 131 S CB 1.230 64.370 63.200 -0.100 0.000 0.992 131 S HN 0.591 nan 8.310 nan 0.000 0.469 132 V N 4.104 123.930 119.914 -0.146 0.000 2.435 132 V HA 0.542 4.659 4.120 -0.007 0.000 0.290 132 V C -0.247 175.935 176.094 0.148 0.000 1.030 132 V CA -0.688 61.605 62.300 -0.011 0.000 0.881 132 V CB 1.573 33.355 31.823 -0.069 0.000 0.983 132 V HN 0.634 nan 8.190 nan 0.000 0.445 133 V N 3.490 123.640 119.914 0.393 0.000 2.555 133 V HA 0.461 4.577 4.120 -0.007 0.000 0.302 133 V C -0.272 176.220 176.094 0.664 0.000 1.038 133 V CA -0.501 62.112 62.300 0.522 0.000 0.887 133 V CB 1.859 33.919 31.823 0.396 0.000 0.991 133 V HN 1.022 nan 8.190 nan 0.000 0.434 134 c N 6.451 125.405 118.600 0.591 0.000 2.379 134 c HA 0.834 5.400 4.570 -0.007 0.000 0.323 134 c C -0.638 173.616 174.090 0.274 0.000 1.262 134 c CA -0.552 55.946 56.329 0.282 0.000 1.581 134 c CB 0.624 43.064 42.510 -0.117 0.000 2.221 134 c HN 0.862 nan 8.230 nan 0.000 0.497 135 L N 6.623 128.008 121.223 0.271 0.000 2.349 135 L HA 0.744 5.080 4.340 -0.007 0.000 0.278 135 L C -1.355 175.655 176.870 0.233 0.000 0.996 135 L CA -0.152 54.879 54.840 0.317 0.000 0.825 135 L CB 1.345 43.704 42.059 0.501 0.000 1.243 135 L HN 0.582 nan 8.230 nan 0.000 0.412 136 L N 5.058 126.400 121.223 0.199 0.000 2.262 136 L HA 0.491 4.827 4.340 -0.007 0.000 0.288 136 L C -0.245 176.845 176.870 0.367 0.000 1.035 136 L CA 0.004 54.928 54.840 0.141 0.000 0.820 136 L CB 0.944 42.955 42.059 -0.080 0.000 1.204 136 L HN 0.666 nan 8.230 nan 0.000 0.424 137 N N 3.041 121.941 118.700 0.333 0.000 2.421 137 N HA 0.278 5.014 4.740 -0.007 0.000 0.285 137 N C -0.557 175.139 175.510 0.309 0.000 1.027 137 N CA -0.292 52.957 53.050 0.331 0.000 0.918 137 N CB 0.639 39.338 38.487 0.353 0.000 1.152 137 N HN 0.402 nan 8.380 nan 0.000 0.485 138 N N 2.292 121.108 118.700 0.192 0.000 2.664 138 N HA -0.242 4.495 4.740 -0.007 0.000 0.296 138 N C -1.316 174.280 175.510 0.143 0.000 1.153 138 N CA 1.095 54.189 53.050 0.074 0.000 0.765 138 N CB -1.226 37.297 38.487 0.061 0.000 0.962 138 N HN 0.477 nan 8.380 nan 0.000 0.564 139 F N -0.649 119.340 119.950 0.066 0.000 2.640 139 F HA 0.847 5.369 4.527 -0.008 0.000 0.324 139 F C -0.634 175.310 175.800 0.239 0.000 1.077 139 F CA -1.423 56.594 58.000 0.027 0.000 0.965 139 F CB 1.437 40.289 39.000 -0.246 0.000 1.351 139 F HN 0.099 nan 8.300 nan 0.000 0.487 140 Y N 1.570 122.092 120.300 0.370 0.000 2.521 140 Y HA 0.481 5.027 4.550 -0.006 0.000 0.328 140 Y C -2.964 173.229 175.900 0.488 0.000 1.151 140 Y CA -2.041 56.290 58.100 0.384 0.000 1.054 140 Y CB 2.343 40.914 38.460 0.184 0.000 1.338 140 Y HN 0.554 nan 8.280 nan 0.000 0.453 141 P HA 0.117 nan 4.420 nan 0.000 0.282 141 P C 0.015 177.226 177.300 -0.148 0.000 1.286 141 P CA 0.092 62.623 63.100 -0.947 0.000 0.777 141 P CB 1.142 32.467 31.700 -0.625 0.000 1.184 142 R N 0.300 120.615 120.500 -0.310 0.000 2.073 142 R HA -0.121 4.215 4.340 -0.007 0.000 0.234 142 R C 0.266 176.602 176.300 0.061 0.000 1.134 142 R CA 1.464 57.412 56.100 -0.253 0.000 0.952 142 R CB -1.544 28.421 30.300 -0.559 0.000 0.850 142 R HN 0.416 nan 8.270 nan 0.000 0.433 143 E N 0.236 120.418 120.200 -0.030 0.000 2.694 143 E HA 0.239 4.585 4.350 -0.007 0.000 0.250 143 E C -0.970 175.655 176.600 0.041 0.000 0.963 143 E CA 1.112 57.501 56.400 -0.018 0.000 0.949 143 E CB 0.634 30.286 29.700 -0.080 0.000 0.911 143 E HN 0.449 nan 8.360 nan 0.000 0.500 144 A N 3.670 126.500 122.820 0.017 0.000 2.517 144 A HA 0.502 4.818 4.320 -0.007 0.000 0.297 144 A C -0.962 176.583 177.584 -0.066 0.000 1.050 144 A CA -0.874 51.139 52.037 -0.040 0.000 0.694 144 A CB 1.477 20.349 19.000 -0.214 0.000 1.277 144 A HN 0.319 nan 8.150 nan 0.000 0.400 145 K N 2.408 122.759 120.400 -0.081 0.000 2.339 145 K HA 0.592 4.908 4.320 -0.007 0.000 0.264 145 K C -1.502 175.033 176.600 -0.109 0.000 0.986 145 K CA -0.267 55.976 56.287 -0.074 0.000 0.866 145 K CB 1.389 33.853 32.500 -0.061 0.000 1.103 145 K HN 0.492 nan 8.250 nan 0.000 0.441 146 V N 5.358 125.207 119.914 -0.107 0.000 2.378 146 V HA 0.289 4.405 4.120 -0.007 0.000 0.288 146 V C -0.552 175.443 176.094 -0.166 0.000 1.016 146 V CA -0.805 61.389 62.300 -0.177 0.000 0.840 146 V CB 1.431 33.146 31.823 -0.180 0.000 0.994 146 V HN 0.719 nan 8.190 nan 0.000 0.431 147 Q N 3.592 123.268 119.800 -0.206 0.000 2.316 147 Q HA 0.459 4.795 4.340 -0.007 0.000 0.264 147 Q C -1.418 174.473 176.000 -0.183 0.000 0.987 147 Q CA -0.445 55.286 55.803 -0.120 0.000 0.852 147 Q CB 2.436 31.132 28.738 -0.069 0.000 1.287 147 Q HN 0.702 nan 8.270 nan 0.000 0.448 148 W N 2.188 123.486 121.300 -0.003 0.000 2.351 148 W HA 0.383 5.046 4.660 0.005 0.000 0.311 148 W C -0.049 176.448 176.519 -0.037 0.000 1.168 148 W CA -0.398 56.949 57.345 0.002 0.000 1.200 148 W CB 1.184 30.665 29.460 0.035 0.000 1.221 148 W HN 0.255 nan 8.180 nan 0.000 0.519 149 K N 2.741 123.262 120.400 0.203 0.000 2.507 149 K HA 0.529 4.845 4.320 -0.007 0.000 0.252 149 K C -1.403 175.164 176.600 -0.055 0.000 0.943 149 K CA -0.923 55.385 56.287 0.035 0.000 0.808 149 K CB 2.276 34.759 32.500 -0.028 0.000 1.142 149 K HN 0.128 nan 8.250 nan 0.000 0.426 150 V N 3.119 122.916 119.914 -0.196 0.000 2.378 150 V HA 0.137 4.253 4.120 -0.007 0.000 0.288 150 V C -0.218 175.620 176.094 -0.427 0.000 1.016 150 V CA -0.689 61.327 62.300 -0.474 0.000 0.840 150 V CB 1.197 32.629 31.823 -0.651 0.000 0.994 150 V HN 0.869 nan 8.190 nan 0.000 0.431 151 D N 3.863 124.048 120.400 -0.357 0.000 2.723 151 D HA -0.253 4.383 4.640 -0.007 0.000 0.236 151 D C 0.991 177.197 176.300 -0.156 0.000 1.138 151 D CA 1.331 55.203 54.000 -0.213 0.000 0.676 151 D CB -1.082 39.622 40.800 -0.159 0.000 1.069 151 D HN 1.040 nan 8.370 nan 0.000 0.430 152 N N -2.174 116.439 118.700 -0.145 0.000 2.753 152 N HA -0.303 4.433 4.740 -0.007 0.000 0.251 152 N C -0.174 175.282 175.510 -0.090 0.000 1.097 152 N CA 0.742 53.733 53.050 -0.099 0.000 0.786 152 N CB -0.423 38.019 38.487 -0.075 0.000 1.137 152 N HN 0.461 nan 8.380 nan 0.000 0.566 153 A N 1.092 123.840 122.820 -0.121 0.000 2.260 153 A HA 0.532 4.848 4.320 -0.007 0.000 0.308 153 A C 0.414 177.954 177.584 -0.072 0.000 1.254 153 A CA -0.409 51.569 52.037 -0.099 0.000 0.874 153 A CB 0.670 19.590 19.000 -0.132 0.000 1.153 153 A HN 0.304 nan 8.150 nan 0.000 0.527 154 L N 2.671 123.872 121.223 -0.037 0.000 2.525 154 L HA 0.024 4.360 4.340 -0.007 0.000 0.278 154 L C 0.332 177.208 176.870 0.009 0.000 1.218 154 L CA 0.118 54.955 54.840 -0.004 0.000 0.878 154 L CB 0.375 42.434 42.059 -0.001 0.000 1.127 154 L HN 0.668 nan 8.230 nan 0.000 0.492 155 Q N 2.457 122.292 119.800 0.058 0.000 2.257 155 Q HA 0.581 4.917 4.340 -0.007 0.000 0.262 155 Q C -0.652 175.397 176.000 0.080 0.000 0.997 155 Q CA -0.503 55.339 55.803 0.065 0.000 0.873 155 Q CB 2.215 31.017 28.738 0.107 0.000 1.312 155 Q HN 0.685 nan 8.270 nan 0.000 0.450 156 S N -1.815 113.918 115.700 0.055 0.000 2.562 156 S HA 0.633 5.099 4.470 -0.007 0.000 0.274 156 S C 0.406 175.031 174.600 0.042 0.000 1.160 156 S CA -0.043 58.190 58.200 0.056 0.000 0.933 156 S CB 1.503 64.726 63.200 0.039 0.000 1.100 156 S HN 0.944 nan 8.310 nan 0.000 0.468 157 G N 3.022 111.850 108.800 0.047 0.000 2.241 157 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.244 157 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.244 157 G C 0.352 175.266 174.900 0.024 0.000 0.998 157 G CA 0.322 45.442 45.100 0.034 0.000 0.621 157 G HN 1.374 nan 8.290 nan 0.000 0.519 158 N N 0.525 119.234 118.700 0.014 0.000 2.273 158 N HA 0.336 5.072 4.740 -0.007 0.000 0.231 158 N C 0.289 175.770 175.510 -0.050 0.000 1.134 158 N CA 0.739 53.780 53.050 -0.016 0.000 0.856 158 N CB 0.326 38.797 38.487 -0.027 0.000 1.068 158 N HN 0.989 nan 8.380 nan 0.000 0.510 159 S N -0.844 114.856 115.700 -0.000 0.000 2.548 159 S HA 0.576 5.042 4.470 -0.007 0.000 0.286 159 S C -0.921 173.731 174.600 0.087 0.000 1.098 159 S CA -0.798 57.414 58.200 0.019 0.000 0.930 159 S CB 2.394 65.655 63.200 0.102 0.000 1.070 159 S HN 0.145 nan 8.310 nan 0.000 0.480 160 Q N 0.888 120.748 119.800 0.101 0.000 2.372 160 Q HA 0.524 4.860 4.340 -0.007 0.000 0.273 160 Q C -1.184 174.900 176.000 0.140 0.000 1.078 160 Q CA -0.753 55.111 55.803 0.101 0.000 0.806 160 Q CB 2.617 31.395 28.738 0.066 0.000 1.332 160 Q HN 0.892 nan 8.270 nan 0.000 0.435 161 E N -0.128 120.148 120.200 0.126 0.000 2.312 161 E HA 0.735 5.081 4.350 -0.007 0.000 0.267 161 E C -1.200 175.465 176.600 0.109 0.000 0.894 161 E CA -0.964 55.518 56.400 0.136 0.000 0.773 161 E CB 1.988 31.772 29.700 0.140 0.000 1.241 161 E HN 0.508 nan 8.360 nan 0.000 0.432 162 S N 0.456 116.226 115.700 0.116 0.000 2.540 162 S HA 0.634 5.100 4.470 -0.007 0.000 0.275 162 S C -0.865 173.808 174.600 0.122 0.000 1.123 162 S CA -0.784 57.477 58.200 0.101 0.000 0.907 162 S CB 1.632 64.883 63.200 0.085 0.000 1.081 162 S HN 0.372 nan 8.310 nan 0.000 0.476 163 V N 2.388 122.371 119.914 0.115 0.000 2.769 163 V HA 0.695 4.811 4.120 -0.007 0.000 0.312 163 V C 0.776 176.948 176.094 0.131 0.000 1.061 163 V CA -0.509 61.875 62.300 0.141 0.000 0.931 163 V CB 2.161 34.062 31.823 0.132 0.000 1.010 163 V HN 1.186 nan 8.190 nan 0.000 0.433 164 T N 0.597 115.235 114.554 0.140 0.000 2.788 164 T HA 0.424 4.770 4.350 -0.007 0.000 0.280 164 T C -0.067 174.727 174.700 0.155 0.000 0.984 164 T CA -0.690 61.475 62.100 0.108 0.000 0.972 164 T CB 0.844 69.750 68.868 0.063 0.000 1.039 164 T HN 0.563 nan 8.240 nan 0.000 0.530 165 E N 0.583 120.837 120.200 0.091 0.000 2.349 165 E HA 0.116 4.462 4.350 -0.007 0.000 0.262 165 E C 0.104 176.674 176.600 -0.050 0.000 1.088 165 E CA -0.403 56.052 56.400 0.093 0.000 0.899 165 E CB 0.722 30.451 29.700 0.048 0.000 1.044 165 E HN 0.728 nan 8.360 nan 0.000 0.420 166 Q N 1.565 121.257 119.800 -0.180 0.000 2.269 166 Q HA -0.114 4.222 4.340 -0.007 0.000 0.300 166 Q C -0.585 175.227 176.000 -0.314 0.000 1.070 166 Q CA 0.259 55.712 55.803 -0.582 0.000 0.957 166 Q CB 0.327 28.773 28.738 -0.488 0.000 1.131 166 Q HN 0.322 nan 8.270 nan 0.000 0.377 167 D N 1.641 121.847 120.400 -0.324 0.000 2.493 167 D HA -0.063 4.573 4.640 -0.007 0.000 0.240 167 D C 0.928 177.124 176.300 -0.173 0.000 1.142 167 D CA 0.769 54.653 54.000 -0.194 0.000 0.872 167 D CB 0.864 41.562 40.800 -0.170 0.000 1.173 167 D HN 0.616 nan 8.370 nan 0.000 0.467 168 S N 3.542 119.172 115.700 -0.116 0.000 2.399 168 S HA -0.226 4.240 4.470 -0.007 0.000 0.231 168 S C 1.707 176.241 174.600 -0.109 0.000 1.022 168 S CA 0.881 59.021 58.200 -0.100 0.000 0.983 168 S CB -0.118 63.048 63.200 -0.057 0.000 0.803 168 S HN 0.587 nan 8.310 nan 0.000 0.480 169 K N 1.756 122.097 120.400 -0.098 0.000 2.029 169 K HA -0.079 4.237 4.320 -0.007 0.000 0.205 169 K C 1.225 177.758 176.600 -0.110 0.000 1.042 169 K CA 1.573 57.807 56.287 -0.089 0.000 0.949 169 K CB -0.178 32.284 32.500 -0.064 0.000 0.740 169 K HN 0.547 nan 8.250 nan 0.000 0.442 170 D N -1.105 119.224 120.400 -0.119 0.000 2.369 170 D HA 0.075 4.711 4.640 -0.007 0.000 0.211 170 D C -0.282 175.907 176.300 -0.185 0.000 1.077 170 D CA 0.014 53.937 54.000 -0.129 0.000 0.842 170 D CB 0.652 41.398 40.800 -0.089 0.000 0.947 170 D HN 0.072 nan 8.370 nan 0.000 0.509 171 S N -0.804 114.757 115.700 -0.232 0.000 3.521 171 S HA -0.191 4.275 4.470 -0.007 0.000 0.328 171 S C 0.555 174.958 174.600 -0.328 0.000 1.165 171 S CA 1.064 59.076 58.200 -0.313 0.000 0.941 171 S CB -2.548 60.436 63.200 -0.360 0.000 0.951 171 S HN 0.839 nan 8.310 nan 0.000 0.539 172 T N -1.720 112.660 114.554 -0.291 0.000 2.910 172 T HA 0.782 5.128 4.350 -0.007 0.000 0.279 172 T C -0.346 174.040 174.700 -0.523 0.000 0.989 172 T CA -0.670 61.280 62.100 -0.249 0.000 0.968 172 T CB 1.067 69.861 68.868 -0.123 0.000 1.135 172 T HN 0.147 nan 8.240 nan 0.000 0.562 173 Y N -0.867 119.169 120.300 -0.441 0.000 2.562 173 Y HA 0.675 5.221 4.550 -0.007 0.000 0.343 173 Y C 0.383 175.823 175.900 -0.767 0.000 1.025 173 Y CA -0.841 56.904 58.100 -0.592 0.000 1.082 173 Y CB 2.666 40.694 38.460 -0.720 0.000 1.264 173 Y HN 0.745 nan 8.280 nan 0.000 0.478 174 S N 1.913 117.525 115.700 -0.146 0.000 2.548 174 S HA 0.727 5.194 4.470 -0.007 0.000 0.286 174 S C -1.736 173.030 174.600 0.277 0.000 1.098 174 S CA -0.738 57.531 58.200 0.115 0.000 0.930 174 S CB 1.684 64.949 63.200 0.107 0.000 1.070 174 S HN 0.574 nan 8.310 nan 0.000 0.480 175 L N 2.381 123.861 121.223 0.429 0.000 2.409 175 L HA 0.823 5.159 4.340 -0.007 0.000 0.262 175 L C -0.937 176.079 176.870 0.243 0.000 0.992 175 L CA -0.315 54.719 54.840 0.324 0.000 0.817 175 L CB 2.056 44.343 42.059 0.380 0.000 1.350 175 L HN 0.772 nan 8.230 nan 0.000 0.411 176 S N 1.751 117.571 115.700 0.201 0.000 2.513 176 S HA 0.732 5.198 4.470 -0.007 0.000 0.299 176 S C -0.800 173.926 174.600 0.211 0.000 1.087 176 S CA -0.605 57.718 58.200 0.205 0.000 1.012 176 S CB 1.808 65.113 63.200 0.175 0.000 1.044 176 S HN 0.650 nan 8.310 nan 0.000 0.485 177 S N 1.645 117.511 115.700 0.276 0.000 2.647 177 S HA 0.658 5.124 4.470 -0.007 0.000 0.300 177 S C -1.061 173.847 174.600 0.513 0.000 1.129 177 S CA -0.434 57.990 58.200 0.375 0.000 1.029 177 S CB 1.090 64.515 63.200 0.375 0.000 1.007 177 S HN 0.808 nan 8.310 nan 0.000 0.484 178 T N 5.282 120.036 114.554 0.334 0.000 2.791 178 T HA 0.431 4.777 4.350 -0.007 0.000 0.288 178 T C -0.813 173.852 174.700 -0.057 0.000 0.999 178 T CA -0.396 61.805 62.100 0.168 0.000 0.952 178 T CB 0.954 69.876 68.868 0.090 0.000 0.938 178 T HN 0.546 nan 8.240 nan 0.000 0.444 179 L N 4.322 125.304 121.223 -0.401 0.000 2.264 179 L HA 0.573 4.909 4.340 -0.007 0.000 0.289 179 L C -0.241 176.438 176.870 -0.318 0.000 1.044 179 L CA 0.244 54.704 54.840 -0.634 0.000 0.807 179 L CB 0.851 42.092 42.059 -1.364 0.000 1.192 179 L HN 0.563 nan 8.230 nan 0.000 0.425 180 T N 6.542 120.984 114.554 -0.188 0.000 2.779 180 T HA 0.706 5.053 4.350 -0.007 0.000 0.280 180 T C -0.375 174.285 174.700 -0.067 0.000 0.987 180 T CA -0.326 61.706 62.100 -0.113 0.000 0.966 180 T CB 0.956 69.782 68.868 -0.071 0.000 0.933 180 T HN 0.464 nan 8.240 nan 0.000 0.442 181 L N 1.716 122.914 121.223 -0.042 0.000 2.359 181 L HA 0.638 4.974 4.340 -0.007 0.000 0.256 181 L C 0.504 177.389 176.870 0.025 0.000 1.026 181 L CA -1.196 53.661 54.840 0.027 0.000 0.828 181 L CB 2.228 44.360 42.059 0.123 0.000 1.406 181 L HN 0.703 nan 8.230 nan 0.000 0.413 182 S N -0.658 115.073 115.700 0.053 0.000 2.614 182 S HA 0.178 4.644 4.470 -0.007 0.000 0.265 182 S C 0.796 175.443 174.600 0.078 0.000 1.303 182 S CA -0.414 57.812 58.200 0.043 0.000 1.000 182 S CB 1.336 64.561 63.200 0.043 0.000 0.935 182 S HN 0.745 nan 8.310 nan 0.000 0.551 183 K N 1.045 121.481 120.400 0.059 0.000 2.063 183 K HA -0.152 4.164 4.320 -0.007 0.000 0.208 183 K C 2.194 178.877 176.600 0.137 0.000 1.048 183 K CA 1.431 57.777 56.287 0.098 0.000 0.928 183 K CB -0.928 31.606 32.500 0.056 0.000 0.713 183 K HN 0.771 nan 8.250 nan 0.000 0.442 184 A N 1.538 124.409 122.820 0.085 0.000 1.883 184 A HA -0.212 4.104 4.320 -0.007 0.000 0.217 184 A C 1.760 179.385 177.584 0.069 0.000 1.186 184 A CA 2.106 54.181 52.037 0.062 0.000 0.624 184 A CB -0.685 18.337 19.000 0.037 0.000 0.822 184 A HN 0.429 nan 8.150 nan 0.000 0.444 185 D N -1.911 118.549 120.400 0.100 0.000 2.144 185 D HA -0.134 4.502 4.640 -0.007 0.000 0.200 185 D C 1.667 178.094 176.300 0.211 0.000 0.978 185 D CA 1.396 55.471 54.000 0.125 0.000 0.833 185 D CB -0.417 40.470 40.800 0.145 0.000 0.961 185 D HN 0.587 nan 8.370 nan 0.000 0.470 186 Y N 1.974 122.350 120.300 0.126 0.000 2.181 186 Y HA -0.156 4.392 4.550 -0.003 0.000 0.288 186 Y C 1.851 177.870 175.900 0.198 0.000 1.146 186 Y CA 1.543 59.758 58.100 0.192 0.000 1.164 186 Y CB -0.103 38.389 38.460 0.054 0.000 0.982 186 Y HN -0.009 nan 8.280 nan 0.000 0.515 187 E N -0.138 120.084 120.200 0.036 0.000 2.338 187 E HA -0.158 4.188 4.350 -0.007 0.000 0.197 187 E C 1.783 178.305 176.600 -0.130 0.000 1.007 187 E CA 0.797 57.156 56.400 -0.069 0.000 0.849 187 E CB -0.077 29.631 29.700 0.014 0.000 0.774 187 E HN 0.515 nan 8.360 nan 0.000 0.506 188 K N 0.113 120.393 120.400 -0.201 0.000 2.439 188 K HA -0.006 4.310 4.320 -0.007 0.000 0.197 188 K C 0.508 176.719 176.600 -0.648 0.000 1.041 188 K CA 0.607 56.636 56.287 -0.429 0.000 0.970 188 K CB 0.153 32.312 32.500 -0.569 0.000 0.773 188 K HN 0.184 nan 8.250 nan 0.000 0.479 189 H N -0.879 118.152 119.070 -0.064 0.000 2.834 189 H HA 0.191 4.742 4.556 -0.009 0.000 0.369 189 H C 0.459 175.719 175.328 -0.114 0.000 1.174 189 H CA -0.582 55.382 56.048 -0.140 0.000 1.165 189 H CB 2.170 31.751 29.762 -0.302 0.000 1.820 189 H HN -0.192 nan 8.280 nan 0.000 0.558 190 K N 0.676 121.068 120.400 -0.014 0.000 2.218 190 K HA 0.167 4.483 4.320 -0.007 0.000 0.214 190 K C -0.111 176.470 176.600 -0.032 0.000 1.033 190 K CA 0.302 56.587 56.287 -0.002 0.000 0.949 190 K CB 0.346 32.839 32.500 -0.011 0.000 0.993 190 K HN 0.199 nan 8.250 nan 0.000 0.464 191 V N 2.881 122.701 119.914 -0.156 0.000 2.432 191 V HA 0.161 4.277 4.120 -0.007 0.000 0.271 191 V C -0.993 174.840 176.094 -0.435 0.000 1.046 191 V CA -0.312 61.861 62.300 -0.211 0.000 0.945 191 V CB 0.293 32.027 31.823 -0.150 0.000 0.992 191 V HN 0.184 nan 8.190 nan 0.000 0.471 192 Y N 3.145 123.154 120.300 -0.485 0.000 2.335 192 Y HA 0.736 5.282 4.550 -0.007 0.000 0.338 192 Y C 0.353 176.058 175.900 -0.326 0.000 0.977 192 Y CA -0.362 57.476 58.100 -0.437 0.000 1.114 192 Y CB 1.955 39.988 38.460 -0.712 0.000 1.182 192 Y HN 0.735 nan 8.280 nan 0.000 0.463 193 A N 1.782 124.629 122.820 0.044 0.000 2.498 193 A HA 0.706 5.023 4.320 -0.007 0.000 0.298 193 A C -1.637 175.942 177.584 -0.008 0.000 1.075 193 A CA -0.737 51.307 52.037 0.011 0.000 0.714 193 A CB 1.251 20.214 19.000 -0.062 0.000 1.299 193 A HN 0.812 nan 8.150 nan 0.000 0.407 194 c N 1.209 119.684 118.600 -0.208 0.000 2.340 194 c HA 0.745 5.311 4.570 -0.007 0.000 0.323 194 c C -0.328 173.565 174.090 -0.329 0.000 1.260 194 c CA -0.280 55.735 56.329 -0.524 0.000 1.464 194 c CB 0.039 42.129 42.510 -0.700 0.000 2.156 194 c HN 0.919 nan 8.230 nan 0.000 0.476 195 E N 4.470 124.487 120.200 -0.304 0.000 2.145 195 E HA 0.648 4.994 4.350 -0.007 0.000 0.270 195 E C -1.371 175.103 176.600 -0.210 0.000 0.906 195 E CA -0.394 55.883 56.400 -0.206 0.000 0.761 195 E CB 1.497 31.112 29.700 -0.143 0.000 1.116 195 E HN 0.625 nan 8.360 nan 0.000 0.408 196 V N 3.785 123.588 119.914 -0.186 0.000 2.459 196 V HA 0.396 4.512 4.120 -0.007 0.000 0.295 196 V C -0.180 175.839 176.094 -0.125 0.000 1.029 196 V CA -0.640 61.553 62.300 -0.178 0.000 0.874 196 V CB 1.932 33.627 31.823 -0.214 0.000 0.985 196 V HN 0.741 nan 8.190 nan 0.000 0.438 197 T N 4.579 119.071 114.554 -0.103 0.000 2.807 197 T HA 0.594 4.940 4.350 -0.007 0.000 0.279 197 T C -0.912 173.777 174.700 -0.019 0.000 0.993 197 T CA -0.330 61.732 62.100 -0.063 0.000 0.970 197 T CB 0.676 69.505 68.868 -0.065 0.000 0.950 197 T HN 0.812 nan 8.240 nan 0.000 0.441 198 H N 1.957 120.954 119.070 -0.122 0.000 3.094 198 H HA 0.157 4.709 4.556 -0.007 0.000 0.346 198 H C 0.595 175.884 175.328 -0.065 0.000 1.238 198 H CA -0.438 55.539 56.048 -0.118 0.000 1.209 198 H CB 2.022 31.676 29.762 -0.179 0.000 1.911 198 H HN 0.583 nan 8.280 nan 0.000 0.540 199 Q N 2.865 122.275 119.800 -0.649 0.000 2.173 199 Q HA -0.081 4.255 4.340 -0.007 0.000 0.208 199 Q C 1.551 177.510 176.000 -0.067 0.000 0.989 199 Q CA 2.596 58.198 55.803 -0.335 0.000 0.872 199 Q CB -0.579 27.928 28.738 -0.386 0.000 0.909 199 Q HN 0.784 nan 8.270 nan 0.000 0.420 200 G N -0.523 108.397 108.800 0.200 0.000 2.744 200 G HA2 0.124 4.080 3.960 -0.007 0.000 0.211 200 G HA3 0.124 4.080 3.960 -0.007 0.000 0.211 200 G C -0.013 174.973 174.900 0.144 0.000 1.143 200 G CA -0.053 45.198 45.100 0.253 0.000 0.788 200 G HN 0.282 nan 8.290 nan 0.000 0.534 201 L N 1.542 122.834 121.223 0.115 0.000 2.287 201 L HA 0.219 4.555 4.340 -0.007 0.000 0.287 201 L C 1.764 178.640 176.870 0.009 0.000 1.022 201 L CA -0.537 54.327 54.840 0.040 0.000 0.814 201 L CB 1.928 43.998 42.059 0.018 0.000 1.217 201 L HN 0.189 nan 8.230 nan 0.000 0.420 202 S N 1.197 116.899 115.700 0.002 0.000 2.370 202 S HA -0.092 4.374 4.470 -0.007 0.000 0.226 202 S C 0.802 175.393 174.600 -0.016 0.000 1.033 202 S CA 0.807 59.003 58.200 -0.007 0.000 1.011 202 S CB -0.177 63.019 63.200 -0.006 0.000 0.852 202 S HN 0.703 nan 8.310 nan 0.000 0.457 203 S N 0.744 116.431 115.700 -0.021 0.000 2.569 203 S HA 0.722 5.188 4.470 -0.007 0.000 0.280 203 S C -3.429 171.147 174.600 -0.039 0.000 1.111 203 S CA -1.814 56.368 58.200 -0.030 0.000 0.887 203 S CB 1.224 64.407 63.200 -0.029 0.000 1.095 203 S HN 0.054 nan 8.310 nan 0.000 0.476 204 P HA 0.205 nan 4.420 nan 0.000 0.265 204 P C -1.044 176.213 177.300 -0.073 0.000 1.187 204 P CA -0.297 62.766 63.100 -0.062 0.000 0.766 204 P CB 0.347 32.008 31.700 -0.065 0.000 0.820 205 V N 3.592 123.450 119.914 -0.093 0.000 2.435 205 V HA 0.374 4.490 4.120 -0.007 0.000 0.290 205 V C 0.305 176.324 176.094 -0.125 0.000 1.030 205 V CA -0.030 62.206 62.300 -0.107 0.000 0.881 205 V CB 1.776 33.524 31.823 -0.125 0.000 0.983 205 V HN 0.519 nan 8.190 nan 0.000 0.445 206 T N 5.407 119.894 114.554 -0.112 0.000 2.824 206 T HA 0.530 4.876 4.350 -0.007 0.000 0.282 206 T C -0.621 174.015 174.700 -0.106 0.000 0.993 206 T CA -0.803 61.228 62.100 -0.115 0.000 0.967 206 T CB 1.238 70.052 68.868 -0.091 0.000 0.960 206 T HN 0.421 nan 8.240 nan 0.000 0.441 207 K N 2.328 122.661 120.400 -0.112 0.000 2.324 207 K HA 0.787 5.104 4.320 -0.007 0.000 0.253 207 K C -0.496 176.092 176.600 -0.020 0.000 0.932 207 K CA -0.729 55.514 56.287 -0.073 0.000 0.799 207 K CB 2.091 34.529 32.500 -0.103 0.000 1.154 207 K HN 0.827 nan 8.250 nan 0.000 0.425 208 S N 0.882 116.602 115.700 0.033 0.000 2.656 208 S HA 0.838 5.304 4.470 -0.007 0.000 0.273 208 S C -1.027 173.671 174.600 0.164 0.000 1.168 208 S CA -0.944 57.281 58.200 0.041 0.000 0.817 208 S CB 1.264 64.437 63.200 -0.045 0.000 1.146 208 S HN 0.489 nan 8.310 nan 0.000 0.475 209 F N -1.004 119.029 119.950 0.139 0.000 2.668 209 F HA 0.781 5.302 4.527 -0.010 0.000 0.309 209 F C -1.550 174.352 175.800 0.169 0.000 1.117 209 F CA -1.167 56.912 58.000 0.132 0.000 0.951 209 F CB 0.664 39.745 39.000 0.136 0.000 1.323 209 F HN 0.562 nan 8.300 nan 0.000 0.451 210 N N 1.306 120.213 118.700 0.346 0.000 2.419 210 N HA 0.361 5.097 4.740 -0.007 0.000 0.277 210 N C -0.902 174.864 175.510 0.426 0.000 1.006 210 N CA -0.941 52.255 53.050 0.244 0.000 0.923 210 N CB 1.432 40.008 38.487 0.147 0.000 1.140 210 N HN 0.697 nan 8.380 nan 0.000 0.488 211 R N 1.803 122.539 120.500 0.392 0.000 2.583 211 R HA 0.074 4.410 4.340 -0.007 0.000 0.274 211 R C 0.500 176.932 176.300 0.220 0.000 0.998 211 R CA 0.748 57.063 56.100 0.359 0.000 1.081 211 R CB -0.079 30.280 30.300 0.099 0.000 0.940 211 R HN 0.836 nan 8.270 nan 0.000 0.413 212 G N 2.851 111.773 108.800 0.204 0.000 2.386 212 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.295 212 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.295 212 G C -0.214 174.754 174.900 0.113 0.000 0.979 212 G CA 1.022 46.200 45.100 0.130 0.000 1.193 212 G HN 0.772 nan 8.290 nan 0.000 0.508 213 E N 0.000 120.278 120.200 0.130 0.000 2.725 213 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 213 E CA 0.000 56.466 56.400 0.110 0.000 0.976 213 E CB 0.000 29.780 29.700 0.134 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440