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 3ijs_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVMTQSPSSL AVSAGEKVTM ScKSSRTRKN YLAWYQQKPG QSPKLLIYWA DATA SEQUENCE STRESGVPDR FTGSGSGTDF TLTISSVQAE DLAVYYcKQS NNLRTFGGGT DATA SEQUENCE KLEIKRADAA PTVSIFPPSS EQLTSGGASV VcFLNNFYPK DINVKWKIDG DATA SEQUENCE SERQNGVLNS WTDQDSKDST YSMSSTLTLT KDEYERHNSY TcEATHKTST DATA SEQUENCE SPIVKSFNRN E 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.123 176.117 0.010 0.000 1.063 2 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 3 V N 5.882 125.808 119.914 0.021 0.000 2.364 3 V HA 0.446 4.573 4.120 0.011 0.000 0.272 3 V C 0.148 176.264 176.094 0.038 0.000 1.036 3 V CA -0.364 61.954 62.300 0.029 0.000 0.880 3 V CB 1.338 33.181 31.823 0.033 0.000 0.991 3 V HN 0.478 nan 8.190 nan 0.000 0.460 4 M N 3.884 123.508 119.600 0.039 0.000 2.264 4 M HA 0.479 4.965 4.480 0.011 0.000 0.352 4 M C -0.090 176.252 176.300 0.070 0.000 1.173 4 M CA -0.004 55.323 55.300 0.045 0.000 1.075 4 M CB 1.217 33.829 32.600 0.021 0.000 1.621 4 M HN 0.630 nan 8.290 nan 0.000 0.457 5 T N 3.264 117.867 114.554 0.081 0.000 2.971 5 T HA 0.542 4.898 4.350 0.011 0.000 0.304 5 T C -0.997 173.772 174.700 0.116 0.000 1.038 5 T CA -0.505 61.652 62.100 0.094 0.000 1.007 5 T CB 1.415 70.332 68.868 0.082 0.000 1.055 5 T HN 0.706 nan 8.240 nan 0.000 0.451 6 Q N 1.646 121.524 119.800 0.129 0.000 2.297 6 Q HA 0.805 5.152 4.340 0.011 0.000 0.269 6 Q C -1.085 174.999 176.000 0.140 0.000 1.051 6 Q CA -1.091 54.809 55.803 0.162 0.000 0.869 6 Q CB 2.286 31.139 28.738 0.191 0.000 1.346 6 Q HN 0.587 nan 8.270 nan 0.000 0.457 7 S N 0.669 116.461 115.700 0.152 0.000 2.548 7 S HA 0.477 4.953 4.470 0.011 0.000 0.278 7 S C -2.807 171.857 174.600 0.106 0.000 1.150 7 S CA -1.049 57.218 58.200 0.112 0.000 0.907 7 S CB 1.479 64.735 63.200 0.093 0.000 1.108 7 S HN 0.354 nan 8.310 nan 0.000 0.459 8 P HA 0.268 nan 4.420 nan 0.000 0.276 8 P C 0.790 178.133 177.300 0.073 0.000 1.261 8 P CA -0.377 62.762 63.100 0.066 0.000 0.800 8 P CB 0.661 32.391 31.700 0.049 0.000 1.066 9 S N -0.494 115.244 115.700 0.062 0.000 2.423 9 S HA -0.007 4.469 4.470 0.011 0.000 0.231 9 S C 0.736 175.370 174.600 0.056 0.000 1.014 9 S CA 0.966 59.203 58.200 0.060 0.000 0.965 9 S CB -0.843 62.388 63.200 0.052 0.000 0.785 9 S HN 0.805 nan 8.310 nan 0.000 0.495 10 S N 0.113 115.846 115.700 0.054 0.000 2.586 10 S HA 0.635 5.112 4.470 0.011 0.000 0.277 10 S C -1.222 173.409 174.600 0.051 0.000 1.131 10 S CA -0.812 57.422 58.200 0.057 0.000 0.848 10 S CB 0.986 64.218 63.200 0.053 0.000 1.091 10 S HN 1.164 nan 8.310 nan 0.000 0.453 11 L N -0.722 120.535 121.223 0.056 0.000 2.540 11 L HA 1.053 5.399 4.340 0.011 0.000 0.256 11 L C -1.111 175.793 176.870 0.056 0.000 1.001 11 L CA -1.217 53.651 54.840 0.046 0.000 0.843 11 L CB 1.434 43.511 42.059 0.031 0.000 1.436 11 L HN 1.185 nan 8.230 nan 0.000 0.410 12 A N 1.961 124.815 122.820 0.056 0.000 2.330 12 A HA 0.874 5.201 4.320 0.011 0.000 0.313 12 A C -0.615 176.998 177.584 0.048 0.000 1.124 12 A CA -0.234 51.844 52.037 0.069 0.000 0.774 12 A CB 1.691 20.754 19.000 0.105 0.000 1.198 12 A HN 1.578 nan 8.150 nan 0.000 0.465 13 V N 0.038 119.972 119.914 0.033 0.000 3.007 13 V HA 0.822 4.948 4.120 0.011 0.000 0.311 13 V C -0.026 176.068 176.094 0.000 0.000 1.120 13 V CA -0.659 61.647 62.300 0.011 0.000 0.980 13 V CB 1.507 33.323 31.823 -0.012 0.000 1.033 13 V HN 0.789 nan 8.190 nan 0.000 0.429 14 S N 1.917 117.611 115.700 -0.010 0.000 2.603 14 S HA 0.675 5.152 4.470 0.011 0.000 0.268 14 S C 0.628 175.205 174.600 -0.038 0.000 1.317 14 S CA 0.101 58.285 58.200 -0.027 0.000 1.012 14 S CB 1.200 64.385 63.200 -0.024 0.000 0.926 14 S HN 1.691 nan 8.310 nan 0.000 0.539 15 A N 1.005 123.796 122.820 -0.048 0.000 2.531 15 A HA 0.478 4.805 4.320 0.011 0.000 0.236 15 A C 1.540 179.095 177.584 -0.048 0.000 1.062 15 A CA 0.327 52.335 52.037 -0.050 0.000 0.760 15 A CB -1.063 17.906 19.000 -0.051 0.000 0.995 15 A HN 1.806 nan 8.150 nan 0.000 0.501 16 G N 1.180 109.946 108.800 -0.056 0.000 2.217 16 G HA2 -0.208 3.758 3.960 0.011 0.000 0.246 16 G HA3 -0.208 3.758 3.960 0.011 0.000 0.246 16 G C 0.166 175.030 174.900 -0.060 0.000 0.990 16 G CA 0.526 45.592 45.100 -0.056 0.000 0.627 16 G HN 0.882 nan 8.290 nan 0.000 0.522 17 E N 0.542 120.707 120.200 -0.059 0.000 2.371 17 E HA 0.448 4.805 4.350 0.011 0.000 0.257 17 E C 0.408 176.960 176.600 -0.079 0.000 1.134 17 E CA -0.400 55.965 56.400 -0.058 0.000 0.919 17 E CB 0.823 30.497 29.700 -0.045 0.000 1.025 17 E HN 0.303 nan 8.360 nan 0.000 0.438 18 K N 0.851 121.205 120.400 -0.076 0.000 2.118 18 K HA 0.416 4.742 4.320 0.011 0.000 0.264 18 K C -1.195 175.346 176.600 -0.098 0.000 1.000 18 K CA -0.451 55.779 56.287 -0.096 0.000 0.929 18 K CB 1.251 33.702 32.500 -0.082 0.000 1.021 18 K HN 0.211 nan 8.250 nan 0.000 0.463 19 V N 1.616 121.453 119.914 -0.128 0.000 3.049 19 V HA 0.453 4.580 4.120 0.011 0.000 0.309 19 V C -1.466 174.541 176.094 -0.145 0.000 1.148 19 V CA -0.413 61.812 62.300 -0.126 0.000 0.990 19 V CB 2.731 34.467 31.823 -0.144 0.000 1.039 19 V HN 0.958 nan 8.190 nan 0.000 0.430 20 T N 6.324 120.807 114.554 -0.118 0.000 2.991 20 T HA 0.632 4.988 4.350 0.011 0.000 0.303 20 T C -0.858 173.789 174.700 -0.089 0.000 1.015 20 T CA -0.365 61.667 62.100 -0.114 0.000 1.007 20 T CB 1.258 70.084 68.868 -0.069 0.000 1.034 20 T HN 0.571 nan 8.240 nan 0.000 0.446 21 M N 2.386 121.916 119.600 -0.117 0.000 2.465 21 M HA 0.607 5.094 4.480 0.011 0.000 0.316 21 M C -0.015 176.341 176.300 0.093 0.000 1.121 21 M CA -0.935 54.350 55.300 -0.024 0.000 0.934 21 M CB 2.355 34.917 32.600 -0.064 0.000 1.692 21 M HN 0.596 nan 8.290 nan 0.000 0.444 22 S N 0.795 116.613 115.700 0.197 0.000 2.549 22 S HA 0.748 5.225 4.470 0.011 0.000 0.297 22 S C -0.946 173.890 174.600 0.392 0.000 1.115 22 S CA -0.747 57.615 58.200 0.270 0.000 1.059 22 S CB 1.930 65.229 63.200 0.165 0.000 1.046 22 S HN 0.915 nan 8.310 nan 0.000 0.506 23 c N 2.722 121.581 118.600 0.431 0.000 2.431 23 c HA 0.839 5.416 4.570 0.011 0.000 0.321 23 c C -0.900 173.367 174.090 0.295 0.000 1.202 23 c CA -0.419 56.096 56.329 0.311 0.000 1.398 23 c CB 0.728 43.323 42.510 0.141 0.000 2.047 23 c HN 1.106 nan 8.230 nan 0.000 0.465 24 K N 3.059 123.580 120.400 0.201 0.000 2.371 24 K HA 0.782 5.109 4.320 0.011 0.000 0.251 24 K C -0.598 176.091 176.600 0.150 0.000 0.934 24 K CA -0.046 56.348 56.287 0.179 0.000 0.798 24 K CB 1.792 34.363 32.500 0.118 0.000 1.204 24 K HN 0.859 nan 8.250 nan 0.000 0.427 25 S N 0.949 116.747 115.700 0.164 0.000 2.513 25 S HA 0.268 4.745 4.470 0.011 0.000 0.299 25 S C 0.562 175.214 174.600 0.087 0.000 1.087 25 S CA -0.288 57.983 58.200 0.120 0.000 1.012 25 S CB 1.538 64.827 63.200 0.149 0.000 1.044 25 S HN 0.633 nan 8.310 nan 0.000 0.485 26 S N 1.419 117.155 115.700 0.059 0.000 2.469 26 S HA -0.111 4.366 4.470 0.011 0.000 0.238 26 S C 1.401 176.025 174.600 0.039 0.000 0.998 26 S CA 0.950 59.176 58.200 0.043 0.000 0.957 26 S CB -0.701 62.519 63.200 0.032 0.000 0.764 26 S HN 1.236 nan 8.310 nan 0.000 0.514 27 R N 0.335 120.824 120.500 -0.018 0.000 2.707 27 R HA -0.195 4.152 4.340 0.011 0.000 0.241 27 R C 1.315 177.619 176.300 0.007 0.000 0.746 27 R CA 3.010 59.108 56.100 -0.004 0.000 1.713 27 R CB -2.620 27.680 30.300 0.001 0.000 1.214 27 R HN 0.699 nan 8.270 nan 0.000 0.559 28 T N -1.344 113.226 114.554 0.027 0.000 3.044 28 T HA 0.313 4.670 4.350 0.011 0.000 0.250 28 T C 0.635 175.313 174.700 -0.037 0.000 1.081 28 T CA 0.537 62.648 62.100 0.019 0.000 1.040 28 T CB -0.135 68.800 68.868 0.112 0.000 0.962 28 T HN 0.523 nan 8.240 nan 0.000 0.506 29 R N 0.870 121.363 120.500 -0.012 0.000 3.525 29 R HA -0.126 4.220 4.340 0.011 0.000 0.276 29 R C -0.861 175.410 176.300 -0.048 0.000 1.116 29 R CA 0.670 56.754 56.100 -0.025 0.000 0.745 29 R CB -1.994 28.282 30.300 -0.040 0.000 1.185 29 R HN 0.529 nan 8.270 nan 0.000 0.454 30 K N 0.256 120.653 120.400 -0.005 0.000 2.435 30 K HA 0.334 4.660 4.320 0.011 0.000 0.251 30 K C -0.668 176.076 176.600 0.241 0.000 0.954 30 K CA -1.026 55.236 56.287 -0.040 0.000 0.820 30 K CB 1.555 33.743 32.500 -0.520 0.000 1.292 30 K HN 0.010 nan 8.250 nan 0.000 0.436 31 N N 1.332 120.193 118.700 0.269 0.000 2.422 31 N HA 0.115 4.861 4.740 0.011 0.000 0.264 31 N C -1.048 174.752 175.510 0.483 0.000 1.063 31 N CA -0.265 53.016 53.050 0.386 0.000 0.959 31 N CB 0.359 39.105 38.487 0.431 0.000 1.087 31 N HN 0.427 nan 8.380 nan 0.000 0.483 32 Y N 2.744 123.131 120.300 0.144 0.000 2.724 32 Y HA 0.211 4.764 4.550 0.006 0.000 0.354 32 Y C -0.269 175.589 175.900 -0.069 0.000 1.270 32 Y CA -0.666 57.515 58.100 0.136 0.000 1.902 32 Y CB 0.070 38.593 38.460 0.105 0.000 1.981 32 Y HN 0.370 nan 8.280 nan 0.000 0.428 33 L N 1.621 122.810 121.223 -0.056 0.000 2.409 33 L HA 0.861 5.208 4.340 0.011 0.000 0.272 33 L C -0.898 175.817 176.870 -0.260 0.000 0.980 33 L CA -0.447 54.191 54.840 -0.337 0.000 0.826 33 L CB 1.361 42.893 42.059 -0.878 0.000 1.268 33 L HN 0.212 nan 8.230 nan 0.000 0.407 34 A N 3.608 126.262 122.820 -0.277 0.000 2.354 34 A HA 0.811 5.138 4.320 0.011 0.000 0.321 34 A C -2.015 175.382 177.584 -0.312 0.000 1.125 34 A CA -0.473 51.434 52.037 -0.217 0.000 0.799 34 A CB 0.832 19.722 19.000 -0.183 0.000 1.293 34 A HN 0.732 nan 8.150 nan 0.000 0.452 35 W N 0.287 121.495 121.300 -0.153 0.000 2.532 35 W HA 0.634 5.302 4.660 0.012 0.000 0.321 35 W C -1.251 175.172 176.519 -0.161 0.000 1.037 35 W CA 0.118 57.457 57.345 -0.010 0.000 1.220 35 W CB 1.409 30.891 29.460 0.037 0.000 1.361 35 W HN 0.583 nan 8.180 nan 0.000 0.468 36 Y N 1.574 122.121 120.300 0.412 0.000 2.429 36 Y HA 0.335 4.888 4.550 0.005 0.000 0.342 36 Y C 0.100 176.155 175.900 0.258 0.000 1.004 36 Y CA -1.268 57.008 58.100 0.292 0.000 1.075 36 Y CB 1.934 40.565 38.460 0.286 0.000 1.214 36 Y HN 0.290 nan 8.280 nan 0.000 0.455 37 Q N 3.150 123.080 119.800 0.216 0.000 2.307 37 Q HA 0.337 4.684 4.340 0.011 0.000 0.262 37 Q C -1.355 174.621 176.000 -0.041 0.000 0.961 37 Q CA -0.785 54.972 55.803 -0.076 0.000 0.882 37 Q CB 1.421 30.084 28.738 -0.125 0.000 1.264 37 Q HN 0.789 nan 8.270 nan 0.000 0.446 38 Q N 4.044 123.772 119.800 -0.120 0.000 2.347 38 Q HA 0.310 4.657 4.340 0.011 0.000 0.265 38 Q C -1.326 174.627 176.000 -0.078 0.000 1.024 38 Q CA -0.507 55.282 55.803 -0.025 0.000 0.731 38 Q CB 1.206 30.010 28.738 0.110 0.000 1.245 38 Q HN 0.504 nan 8.270 nan 0.000 0.472 39 K N 3.641 124.007 120.400 -0.057 0.000 2.154 39 K HA 0.355 4.681 4.320 0.011 0.000 0.264 39 K C -2.411 174.182 176.600 -0.012 0.000 1.008 39 K CA -1.786 54.477 56.287 -0.039 0.000 0.937 39 K CB 0.391 32.877 32.500 -0.023 0.000 1.002 39 K HN 0.411 nan 8.250 nan 0.000 0.469 40 P HA -0.113 nan 4.420 nan 0.000 0.261 40 P C 0.493 177.799 177.300 0.010 0.000 1.173 40 P CA 1.073 64.181 63.100 0.014 0.000 0.760 40 P CB 0.257 31.971 31.700 0.024 0.000 0.783 41 G N 1.687 110.493 108.800 0.010 0.000 2.155 41 G HA2 -0.266 3.700 3.960 0.011 0.000 0.257 41 G HA3 -0.266 3.700 3.960 0.011 0.000 0.257 41 G C 0.014 174.911 174.900 -0.005 0.000 0.983 41 G CA -0.022 45.080 45.100 0.004 0.000 0.676 41 G HN 0.597 nan 8.290 nan 0.000 0.528 42 Q N -0.417 119.379 119.800 -0.007 0.000 2.445 42 Q HA 0.654 5.000 4.340 0.011 0.000 0.281 42 Q C -0.222 175.768 176.000 -0.018 0.000 1.101 42 Q CA -0.649 55.147 55.803 -0.011 0.000 0.833 42 Q CB 1.717 30.451 28.738 -0.008 0.000 1.416 42 Q HN 0.218 nan 8.270 nan 0.000 0.451 43 S N 1.849 117.537 115.700 -0.020 0.000 2.592 43 S HA 0.318 4.794 4.470 0.011 0.000 0.271 43 S C -2.291 172.304 174.600 -0.009 0.000 1.326 43 S CA -0.970 57.212 58.200 -0.030 0.000 1.024 43 S CB 0.198 63.381 63.200 -0.029 0.000 0.921 43 S HN 0.335 nan 8.310 nan 0.000 0.527 44 P HA 0.175 nan 4.420 nan 0.000 0.268 44 P C -0.640 176.739 177.300 0.132 0.000 1.205 44 P CA -0.162 62.973 63.100 0.058 0.000 0.771 44 P CB 0.374 32.062 31.700 -0.020 0.000 0.858 45 K N 2.962 123.464 120.400 0.171 0.000 2.270 45 K HA 0.405 4.731 4.320 0.011 0.000 0.255 45 K C -0.962 175.737 176.600 0.164 0.000 0.936 45 K CA -1.019 55.352 56.287 0.141 0.000 0.809 45 K CB 0.914 33.438 32.500 0.040 0.000 1.131 45 K HN 0.233 nan 8.250 nan 0.000 0.427 46 L N 5.881 127.155 121.223 0.084 0.000 2.410 46 L HA 0.146 4.493 4.340 0.011 0.000 0.273 46 L C -0.037 176.748 176.870 -0.142 0.000 1.144 46 L CA 0.527 55.251 54.840 -0.193 0.000 0.863 46 L CB 0.411 42.363 42.059 -0.177 0.000 1.140 46 L HN 0.873 nan 8.230 nan 0.000 0.463 47 L N 4.928 126.050 121.223 -0.169 0.000 2.519 47 L HA 0.318 4.665 4.340 0.011 0.000 0.194 47 L C -0.070 176.774 176.870 -0.044 0.000 1.072 47 L CA -0.075 54.691 54.840 -0.123 0.000 0.845 47 L CB 0.166 42.112 42.059 -0.188 0.000 1.138 47 L HN 0.416 nan 8.230 nan 0.000 0.487 48 I N 0.262 120.838 120.570 0.009 0.000 2.465 48 I HA 0.306 4.482 4.170 0.011 0.000 0.291 48 I C -1.002 175.145 176.117 0.050 0.000 1.014 48 I CA -0.616 60.715 61.300 0.051 0.000 1.093 48 I CB 1.544 39.660 38.000 0.194 0.000 1.267 48 I HN 0.054 nan 8.210 nan 0.000 0.431 49 Y N 2.491 122.743 120.300 -0.080 0.000 2.545 49 Y HA 0.596 5.159 4.550 0.022 0.000 0.348 49 Y C -0.602 175.291 175.900 -0.012 0.000 1.002 49 Y CA -1.480 56.508 58.100 -0.188 0.000 1.039 49 Y CB 0.985 39.200 38.460 -0.410 0.000 1.271 49 Y HN 0.576 nan 8.280 nan 0.000 0.467 50 W N 1.937 123.256 121.300 0.032 0.000 5.121 50 W HA -0.274 4.383 4.660 -0.006 0.000 0.372 50 W C 1.113 177.628 176.519 -0.007 0.000 1.394 50 W CA 2.345 59.676 57.345 -0.023 0.000 0.885 50 W CB -1.889 27.555 29.460 -0.026 0.000 2.520 50 W HN 1.660 nan 8.180 nan 0.000 1.455 51 A N -2.449 120.486 122.820 0.191 0.000 3.810 51 A HA -0.389 3.937 4.320 0.011 0.000 0.245 51 A C 1.592 179.320 177.584 0.240 0.000 0.706 51 A CA 3.643 55.819 52.037 0.232 0.000 1.286 51 A CB -1.928 17.275 19.000 0.339 0.000 1.169 51 A HN 1.496 nan 8.150 nan 0.000 0.691 52 S N -3.010 112.772 115.700 0.137 0.000 2.820 52 S HA 0.391 4.867 4.470 0.011 0.000 0.265 52 S C 0.232 174.813 174.600 -0.032 0.000 1.043 52 S CA 0.937 59.181 58.200 0.074 0.000 1.245 52 S CB 0.091 63.343 63.200 0.086 0.000 1.187 52 S HN 0.921 nan 8.310 nan 0.000 0.673 53 T N 3.323 117.780 114.554 -0.162 0.000 2.780 53 T HA 0.388 4.745 4.350 0.011 0.000 0.294 53 T C -0.249 174.190 174.700 -0.435 0.000 0.949 53 T CA -0.263 61.624 62.100 -0.355 0.000 1.074 53 T CB 0.928 69.431 68.868 -0.608 0.000 0.910 53 T HN 0.257 nan 8.240 nan 0.000 0.501 54 R N 2.368 122.749 120.500 -0.198 0.000 2.340 54 R HA 0.199 4.545 4.340 0.011 0.000 0.300 54 R C 0.333 176.632 176.300 -0.002 0.000 1.069 54 R CA -0.571 55.481 56.100 -0.080 0.000 0.984 54 R CB 0.600 30.896 30.300 -0.008 0.000 1.003 54 R HN 0.582 nan 8.270 nan 0.000 0.459 55 E N 1.727 121.977 120.200 0.083 0.000 2.408 55 E HA 0.010 4.367 4.350 0.011 0.000 0.259 55 E C -0.810 175.841 176.600 0.087 0.000 1.110 55 E CA 0.134 56.642 56.400 0.180 0.000 0.929 55 E CB 0.787 30.552 29.700 0.109 0.000 0.971 55 E HN 0.446 nan 8.360 nan 0.000 0.438 56 S N 2.343 118.089 115.700 0.077 0.000 2.629 56 S HA 0.329 4.806 4.470 0.011 0.000 0.302 56 S C 1.017 175.632 174.600 0.026 0.000 1.244 56 S CA 0.618 58.844 58.200 0.043 0.000 1.098 56 S CB -0.171 63.044 63.200 0.026 0.000 0.858 56 S HN 0.880 nan 8.310 nan 0.000 0.502 57 G N 2.032 110.848 108.800 0.028 0.000 2.234 57 G HA2 -0.248 3.719 3.960 0.011 0.000 0.235 57 G HA3 -0.248 3.719 3.960 0.011 0.000 0.235 57 G C 0.121 175.038 174.900 0.028 0.000 0.997 57 G CA -0.188 44.926 45.100 0.023 0.000 0.623 57 G HN 0.727 nan 8.290 nan 0.000 0.514 58 V N 3.371 123.299 119.914 0.023 0.000 2.508 58 V HA 0.395 4.521 4.120 0.011 0.000 0.281 58 V C -1.273 174.877 176.094 0.094 0.000 1.041 58 V CA -0.958 61.356 62.300 0.023 0.000 1.016 58 V CB 1.083 32.885 31.823 -0.036 0.000 0.984 58 V HN 0.195 nan 8.190 nan 0.000 0.478 59 P HA 0.091 nan 4.420 nan 0.000 0.269 59 P C 0.103 177.521 177.300 0.197 0.000 1.209 59 P CA -0.229 62.978 63.100 0.178 0.000 0.776 59 P CB 0.402 32.232 31.700 0.216 0.000 0.876 60 D N 1.790 122.247 120.400 0.096 0.000 2.371 60 D HA -0.090 4.556 4.640 0.011 0.000 0.234 60 D C 1.054 177.361 176.300 0.012 0.000 1.049 60 D CA 0.556 54.593 54.000 0.061 0.000 0.907 60 D CB -0.396 40.420 40.800 0.027 0.000 0.891 60 D HN 0.278 nan 8.370 nan 0.000 0.531 61 R N -0.621 119.863 120.500 -0.026 0.000 2.148 61 R HA 0.076 4.423 4.340 0.011 0.000 0.227 61 R C 0.091 176.197 176.300 -0.323 0.000 1.103 61 R CA 0.439 56.414 56.100 -0.209 0.000 0.983 61 R CB -0.196 29.902 30.300 -0.336 0.000 0.874 61 R HN 0.173 nan 8.270 nan 0.000 0.451 62 F N 0.425 120.332 119.950 -0.071 0.000 2.420 62 F HA 0.239 4.774 4.527 0.013 0.000 0.352 62 F C 0.265 176.001 175.800 -0.107 0.000 1.108 62 F CA -0.078 57.857 58.000 -0.108 0.000 1.162 62 F CB 1.644 40.593 39.000 -0.084 0.000 1.118 62 F HN -0.266 nan 8.300 nan 0.000 0.510 63 T N 2.223 116.780 114.554 0.005 0.000 2.937 63 T HA 0.525 4.881 4.350 0.011 0.000 0.297 63 T C -0.034 174.622 174.700 -0.072 0.000 0.991 63 T CA -0.903 61.182 62.100 -0.024 0.000 0.990 63 T CB 1.493 70.337 68.868 -0.040 0.000 0.991 63 T HN 0.812 nan 8.240 nan 0.000 0.440 64 G N 1.863 110.649 108.800 -0.023 0.000 2.348 64 G HA2 0.616 4.583 3.960 0.011 0.000 0.312 64 G HA3 0.616 4.583 3.960 0.011 0.000 0.312 64 G C -0.230 174.739 174.900 0.115 0.000 1.126 64 G CA -0.474 44.643 45.100 0.029 0.000 0.865 64 G HN 0.848 nan 8.290 nan 0.000 0.474 65 S N 0.422 116.228 115.700 0.177 0.000 2.685 65 S HA 0.969 5.446 4.470 0.011 0.000 0.282 65 S C 0.086 174.850 174.600 0.274 0.000 1.159 65 S CA -0.005 58.300 58.200 0.175 0.000 0.833 65 S CB 1.756 65.004 63.200 0.080 0.000 1.151 65 S HN 2.502 nan 8.310 nan 0.000 0.485 66 G N -0.255 108.636 108.800 0.152 0.000 2.462 66 G HA2 0.397 4.363 3.960 0.011 0.000 0.685 66 G HA3 0.397 4.363 3.960 0.011 0.000 0.685 66 G C -0.536 174.322 174.900 -0.070 0.000 1.295 66 G CA -0.152 44.944 45.100 -0.008 0.000 0.941 66 G HN 1.877 nan 8.290 nan 0.000 0.554 67 S N -1.384 114.035 115.700 -0.468 0.000 2.586 67 S HA 0.748 5.224 4.470 0.011 0.000 0.277 67 S C 0.979 175.324 174.600 -0.425 0.000 1.131 67 S CA 1.373 59.417 58.200 -0.259 0.000 0.848 67 S CB 0.885 64.055 63.200 -0.049 0.000 1.091 67 S HN 3.019 nan 8.310 nan 0.000 0.453 68 G N 2.578 111.319 108.800 -0.098 0.000 3.377 68 G HA2 -0.341 3.626 3.960 0.011 0.000 0.304 68 G HA3 -0.341 3.626 3.960 0.011 0.000 0.304 68 G C 0.900 175.805 174.900 0.008 0.000 1.366 68 G CA 1.491 46.575 45.100 -0.027 0.000 1.020 68 G HN 2.018 nan 8.290 nan 0.000 0.621 69 T N -2.311 112.154 114.554 -0.149 0.000 3.043 69 T HA 0.499 4.855 4.350 0.011 0.000 0.272 69 T C 0.010 174.636 174.700 -0.123 0.000 0.990 69 T CA 1.112 63.212 62.100 0.001 0.000 0.897 69 T CB 0.907 69.790 68.868 0.025 0.000 1.111 69 T HN 0.476 nan 8.240 nan 0.000 0.529 70 D N 0.457 120.548 120.400 -0.514 0.000 2.492 70 D HA 0.638 5.284 4.640 0.011 0.000 0.248 70 D C -1.423 174.475 176.300 -0.670 0.000 1.101 70 D CA -0.416 53.367 54.000 -0.361 0.000 0.840 70 D CB 1.040 41.718 40.800 -0.202 0.000 1.209 70 D HN 0.202 nan 8.370 nan 0.000 0.524 71 F N 0.719 120.761 119.950 0.153 0.000 2.599 71 F HA 0.618 5.153 4.527 0.014 0.000 0.311 71 F C 0.044 176.042 175.800 0.330 0.000 1.076 71 F CA -0.735 57.410 58.000 0.242 0.000 0.937 71 F CB 2.595 41.758 39.000 0.272 0.000 1.282 71 F HN -0.022 nan 8.300 nan 0.000 0.460 72 T N 2.744 117.599 114.554 0.502 0.000 2.971 72 T HA 0.480 4.836 4.350 0.011 0.000 0.304 72 T C -1.727 172.950 174.700 -0.038 0.000 1.038 72 T CA -0.457 61.790 62.100 0.245 0.000 1.007 72 T CB 1.812 70.735 68.868 0.092 0.000 1.055 72 T HN 0.443 nan 8.240 nan 0.000 0.451 73 L N 3.188 124.079 121.223 -0.554 0.000 2.282 73 L HA 0.741 5.087 4.340 0.011 0.000 0.288 73 L C -0.414 176.170 176.870 -0.477 0.000 1.033 73 L CA 0.314 54.611 54.840 -0.905 0.000 0.807 73 L CB 1.255 42.198 42.059 -1.860 0.000 1.209 73 L HN 0.664 nan 8.230 nan 0.000 0.423 74 T N 6.402 120.761 114.554 -0.326 0.000 2.824 74 T HA 0.591 4.948 4.350 0.011 0.000 0.282 74 T C -0.295 174.245 174.700 -0.266 0.000 0.993 74 T CA -0.165 61.790 62.100 -0.241 0.000 0.967 74 T CB 1.023 69.796 68.868 -0.158 0.000 0.960 74 T HN 0.423 nan 8.240 nan 0.000 0.441 75 I N 3.095 123.481 120.570 -0.306 0.000 2.359 75 I HA 0.173 4.350 4.170 0.011 0.000 0.284 75 I C 1.683 177.623 176.117 -0.296 0.000 1.018 75 I CA -0.557 60.493 61.300 -0.418 0.000 1.173 75 I CB 1.599 39.301 38.000 -0.497 0.000 1.326 75 I HN 0.787 nan 8.210 nan 0.000 0.462 76 S N 3.266 118.809 115.700 -0.262 0.000 2.374 76 S HA -0.140 4.337 4.470 0.011 0.000 0.227 76 S C 0.946 175.449 174.600 -0.163 0.000 1.037 76 S CA 0.911 59.005 58.200 -0.176 0.000 1.024 76 S CB -0.020 63.093 63.200 -0.144 0.000 0.861 76 S HN 0.583 nan 8.310 nan 0.000 0.456 77 S N 0.328 115.909 115.700 -0.198 0.000 2.750 77 S HA 0.506 4.982 4.470 0.011 0.000 0.276 77 S C -0.892 173.600 174.600 -0.181 0.000 1.165 77 S CA -0.605 57.502 58.200 -0.155 0.000 1.047 77 S CB 1.435 64.566 63.200 -0.114 0.000 1.056 77 S HN 0.809 nan 8.310 nan 0.000 0.481 78 V N 4.718 124.541 119.914 -0.151 0.000 2.607 78 V HA 0.740 4.867 4.120 0.011 0.000 0.289 78 V C -0.517 175.531 176.094 -0.077 0.000 1.053 78 V CA 0.423 62.644 62.300 -0.131 0.000 0.996 78 V CB 1.498 33.260 31.823 -0.102 0.000 0.995 78 V HN 0.939 nan 8.190 nan 0.000 0.476 79 Q N 3.726 123.497 119.800 -0.048 0.000 2.873 79 Q HA 0.778 5.125 4.340 0.011 0.000 0.297 79 Q C 0.971 176.971 176.000 0.000 0.000 1.064 79 Q CA 0.105 55.893 55.803 -0.024 0.000 0.816 79 Q CB 1.639 30.366 28.738 -0.018 0.000 1.481 79 Q HN 0.885 nan 8.270 nan 0.000 0.488 80 A N 0.048 122.864 122.820 -0.006 0.000 2.019 80 A HA -0.163 4.164 4.320 0.011 0.000 0.219 80 A C 1.202 178.797 177.584 0.018 0.000 1.164 80 A CA 1.823 53.855 52.037 -0.008 0.000 0.644 80 A CB -0.436 18.549 19.000 -0.025 0.000 0.805 80 A HN 0.717 nan 8.150 nan 0.000 0.449 81 E N 0.624 120.849 120.200 0.041 0.000 2.347 81 E HA -0.095 4.261 4.350 0.011 0.000 0.196 81 E C 0.786 177.452 176.600 0.109 0.000 1.008 81 E CA 1.022 57.461 56.400 0.065 0.000 0.852 81 E CB -0.159 29.589 29.700 0.080 0.000 0.783 81 E HN 0.523 nan 8.360 nan 0.000 0.505 82 D N 0.178 120.663 120.400 0.141 0.000 2.347 82 D HA -0.040 4.607 4.640 0.011 0.000 0.215 82 D C -0.059 176.371 176.300 0.217 0.000 0.976 82 D CA 0.193 54.344 54.000 0.252 0.000 0.884 82 D CB -0.071 40.869 40.800 0.233 0.000 0.915 82 D HN 0.100 nan 8.370 nan 0.000 0.526 83 L N 1.018 122.308 121.223 0.111 0.000 2.780 83 L HA 0.168 4.515 4.340 0.011 0.000 0.275 83 L C 0.471 177.361 176.870 0.033 0.000 1.153 83 L CA 0.273 55.156 54.840 0.073 0.000 0.993 83 L CB -1.109 40.965 42.059 0.024 0.000 1.319 83 L HN 0.019 nan 8.230 nan 0.000 0.479 84 A N 3.091 125.919 122.820 0.013 0.000 2.522 84 A HA 0.658 4.984 4.320 0.011 0.000 0.291 84 A C -1.401 176.054 177.584 -0.215 0.000 1.039 84 A CA -0.699 51.241 52.037 -0.162 0.000 0.643 84 A CB 0.619 19.401 19.000 -0.364 0.000 1.310 84 A HN 0.085 nan 8.150 nan 0.000 0.436 85 V N 0.830 120.584 119.914 -0.267 0.000 2.481 85 V HA 0.496 4.623 4.120 0.011 0.000 0.286 85 V C -1.124 174.679 176.094 -0.485 0.000 1.042 85 V CA -0.104 62.027 62.300 -0.281 0.000 0.928 85 V CB 0.970 32.639 31.823 -0.257 0.000 0.986 85 V HN 0.680 nan 8.190 nan 0.000 0.462 86 Y N 3.850 124.036 120.300 -0.190 0.000 2.328 86 Y HA 0.592 5.148 4.550 0.010 0.000 0.337 86 Y C -0.477 175.405 175.900 -0.030 0.000 0.966 86 Y CA -0.539 57.574 58.100 0.021 0.000 1.136 86 Y CB 1.257 39.821 38.460 0.174 0.000 1.170 86 Y HN 0.527 nan 8.280 nan 0.000 0.470 87 Y N 2.130 122.703 120.300 0.455 0.000 2.377 87 Y HA 0.512 5.069 4.550 0.011 0.000 0.339 87 Y C 0.349 176.419 175.900 0.283 0.000 1.011 87 Y CA -1.320 56.993 58.100 0.356 0.000 1.093 87 Y CB 1.176 39.816 38.460 0.300 0.000 1.201 87 Y HN 0.706 nan 8.280 nan 0.000 0.455 88 c N 2.019 120.655 118.600 0.060 0.000 2.364 88 c HA 0.811 5.388 4.570 0.011 0.000 0.356 88 c C -0.490 173.501 174.090 -0.166 0.000 1.201 88 c CA -1.092 54.950 56.329 -0.479 0.000 2.227 88 c CB 0.938 42.802 42.510 -1.076 0.000 2.387 88 c HN 0.945 nan 8.230 nan 0.000 0.546 89 K N 2.179 122.411 120.400 -0.281 0.000 2.615 89 K HA 0.339 4.665 4.320 0.011 0.000 0.249 89 K C -0.868 175.546 176.600 -0.309 0.000 0.977 89 K CA -0.023 56.049 56.287 -0.360 0.000 0.833 89 K CB 1.526 33.685 32.500 -0.568 0.000 1.208 89 K HN 0.984 nan 8.250 nan 0.000 0.443 90 Q N 1.565 121.206 119.800 -0.265 0.000 2.327 90 Q HA 0.262 4.609 4.340 0.011 0.000 0.254 90 Q C -0.131 175.797 176.000 -0.120 0.000 0.952 90 Q CA 0.016 55.720 55.803 -0.165 0.000 0.884 90 Q CB 1.538 30.212 28.738 -0.108 0.000 1.224 90 Q HN 0.479 nan 8.270 nan 0.000 0.422 91 S N 0.583 116.286 115.700 0.006 0.000 3.031 91 S HA 0.190 4.666 4.470 0.011 0.000 0.253 91 S C 0.260 174.981 174.600 0.201 0.000 0.996 91 S CA -0.380 57.859 58.200 0.065 0.000 1.098 91 S CB -0.142 63.090 63.200 0.053 0.000 1.042 91 S HN 0.632 nan 8.310 nan 0.000 0.593 92 N N 3.148 121.905 118.700 0.095 0.000 2.333 92 N HA 0.068 4.814 4.740 0.011 0.000 0.178 92 N C 0.062 175.531 175.510 -0.069 0.000 1.018 92 N CA 0.706 53.702 53.050 -0.090 0.000 0.882 92 N CB -0.126 38.242 38.487 -0.198 0.000 0.984 92 N HN 0.726 nan 8.380 nan 0.000 0.434 93 N N 0.459 119.140 118.700 -0.032 0.000 2.576 93 N HA 0.206 4.953 4.740 0.011 0.000 0.269 93 N C -0.303 175.196 175.510 -0.018 0.000 1.058 93 N CA -0.237 52.798 53.050 -0.026 0.000 0.860 93 N CB 0.633 39.102 38.487 -0.029 0.000 1.249 93 N HN -0.003 nan 8.380 nan 0.000 0.525 94 L N 0.361 121.578 121.223 -0.009 0.000 6.963 94 L HA -0.362 3.985 4.340 0.011 0.000 0.053 94 L C -0.567 176.281 176.870 -0.037 0.000 1.740 94 L CA 1.010 55.840 54.840 -0.016 0.000 1.613 94 L CB -0.855 41.193 42.059 -0.018 0.000 2.780 94 L HN 0.596 nan 8.230 nan 0.000 1.092 95 R N -1.006 119.454 120.500 -0.066 0.000 2.651 95 R HA 0.698 5.044 4.340 0.011 0.000 0.278 95 R C -1.431 174.776 176.300 -0.156 0.000 1.010 95 R CA -0.374 55.640 56.100 -0.143 0.000 0.896 95 R CB 2.201 32.388 30.300 -0.189 0.000 1.211 95 R HN 0.482 nan 8.270 nan 0.000 0.456 96 T N 2.279 116.694 114.554 -0.230 0.000 2.991 96 T HA 0.478 4.834 4.350 0.011 0.000 0.303 96 T C -0.992 173.563 174.700 -0.242 0.000 1.015 96 T CA -0.610 61.399 62.100 -0.152 0.000 1.007 96 T CB 0.637 69.467 68.868 -0.063 0.000 1.034 96 T HN 0.191 nan 8.240 nan 0.000 0.446 97 F N 1.562 121.472 119.950 -0.066 0.000 2.375 97 F HA 0.609 5.143 4.527 0.012 0.000 0.333 97 F C 1.446 177.249 175.800 0.006 0.000 1.104 97 F CA -0.094 57.871 58.000 -0.059 0.000 1.149 97 F CB 0.838 39.753 39.000 -0.143 0.000 1.190 97 F HN 0.719 nan 8.300 nan 0.000 0.533 98 G N 0.534 109.486 108.800 0.253 0.000 2.588 98 G HA2 0.362 4.328 3.960 0.011 0.000 0.278 98 G HA3 0.362 4.328 3.960 0.011 0.000 0.278 98 G C 1.039 176.115 174.900 0.293 0.000 1.307 98 G CA -0.238 44.987 45.100 0.208 0.000 1.016 98 G HN 0.874 nan 8.290 nan 0.000 0.503 99 G N -1.501 107.435 108.800 0.226 0.000 2.421 99 G HA2 0.442 4.409 3.960 0.011 0.000 0.217 99 G HA3 0.442 4.409 3.960 0.011 0.000 0.217 99 G C 0.992 176.054 174.900 0.270 0.000 1.143 99 G CA 1.044 46.277 45.100 0.223 0.000 0.784 99 G HN 2.048 nan 8.290 nan 0.000 0.541 100 G N -2.134 106.779 108.800 0.188 0.000 2.650 100 G HA2 0.182 4.149 3.960 0.011 0.000 0.686 100 G HA3 0.182 4.149 3.960 0.011 0.000 0.686 100 G C -0.635 174.242 174.900 -0.039 0.000 1.205 100 G CA -0.328 44.694 45.100 -0.130 0.000 0.781 100 G HN 0.593 nan 8.290 nan 0.000 0.648 101 T N 1.818 116.357 114.554 -0.024 0.000 2.815 101 T HA 0.489 4.845 4.350 0.011 0.000 0.289 101 T C 0.283 175.038 174.700 0.092 0.000 1.000 101 T CA -0.557 61.592 62.100 0.080 0.000 0.958 101 T CB 1.434 70.397 68.868 0.158 0.000 0.944 101 T HN 0.687 nan 8.240 nan 0.000 0.442 102 K N 3.683 124.120 120.400 0.062 0.000 2.316 102 K HA 0.355 4.681 4.320 0.011 0.000 0.289 102 K C -0.638 176.039 176.600 0.128 0.000 1.070 102 K CA -0.720 55.613 56.287 0.076 0.000 0.928 102 K CB 0.357 32.888 32.500 0.052 0.000 1.039 102 K HN 0.323 nan 8.250 nan 0.000 0.480 103 L N 5.211 126.552 121.223 0.196 0.000 2.257 103 L HA 0.278 4.625 4.340 0.011 0.000 0.290 103 L C -0.869 176.083 176.870 0.137 0.000 1.044 103 L CA 0.308 55.260 54.840 0.187 0.000 0.810 103 L CB 0.876 43.119 42.059 0.308 0.000 1.193 103 L HN 0.648 nan 8.230 nan 0.000 0.425 104 E N 5.320 125.585 120.200 0.107 0.000 2.235 104 E HA 0.504 4.861 4.350 0.011 0.000 0.265 104 E C -0.972 175.680 176.600 0.087 0.000 0.940 104 E CA -0.849 55.615 56.400 0.107 0.000 0.819 104 E CB 2.560 32.341 29.700 0.136 0.000 1.206 104 E HN 0.507 nan 8.360 nan 0.000 0.409 105 I N 1.784 122.397 120.570 0.073 0.000 2.404 105 I HA 0.241 4.418 4.170 0.011 0.000 0.293 105 I C 0.064 176.197 176.117 0.027 0.000 0.992 105 I CA -0.702 60.612 61.300 0.025 0.000 1.149 105 I CB 1.366 39.347 38.000 -0.030 0.000 1.315 105 I HN 0.196 nan 8.210 nan 0.000 0.446 106 K N 6.422 126.833 120.400 0.017 0.000 2.144 106 K HA 0.593 4.920 4.320 0.011 0.000 0.270 106 K C -0.555 175.937 176.600 -0.180 0.000 1.005 106 K CA -0.518 55.773 56.287 0.008 0.000 0.932 106 K CB 1.561 34.110 32.500 0.083 0.000 1.021 106 K HN 0.643 nan 8.250 nan 0.000 0.462 107 R N -0.288 119.975 120.500 -0.395 0.000 2.747 107 R HA 0.547 4.893 4.340 0.011 0.000 0.272 107 R C -1.336 174.822 176.300 -0.238 0.000 1.032 107 R CA -1.053 54.833 56.100 -0.358 0.000 0.896 107 R CB 0.616 30.637 30.300 -0.465 0.000 1.253 107 R HN 0.496 nan 8.270 nan 0.000 0.461 108 A N 1.104 123.861 122.820 -0.105 0.000 2.531 108 A HA 0.160 4.486 4.320 0.011 0.000 0.236 108 A C -0.518 177.133 177.584 0.111 0.000 1.062 108 A CA 0.056 52.104 52.037 0.017 0.000 0.760 108 A CB -0.197 18.811 19.000 0.014 0.000 0.995 108 A HN 0.635 nan 8.150 nan 0.000 0.501 109 D N 0.519 121.046 120.400 0.212 0.000 2.443 109 D HA 0.447 5.093 4.640 0.011 0.000 0.239 109 D C 0.141 176.593 176.300 0.254 0.000 1.136 109 D CA 1.406 55.599 54.000 0.321 0.000 0.879 109 D CB 1.004 41.948 40.800 0.240 0.000 1.195 109 D HN 0.756 nan 8.370 nan 0.000 0.443 110 A N 1.036 124.052 122.820 0.328 0.000 2.398 110 A HA 0.681 5.008 4.320 0.011 0.000 0.301 110 A C -0.477 177.237 177.584 0.217 0.000 1.041 110 A CA -0.722 51.450 52.037 0.223 0.000 0.711 110 A CB 1.503 20.605 19.000 0.171 0.000 1.240 110 A HN 0.540 nan 8.150 nan 0.000 0.420 111 A N 3.533 126.439 122.820 0.142 0.000 2.371 111 A HA 0.738 5.064 4.320 0.011 0.000 0.257 111 A C -2.272 175.329 177.584 0.028 0.000 1.089 111 A CA -1.252 50.828 52.037 0.073 0.000 0.794 111 A CB -0.299 18.744 19.000 0.070 0.000 1.029 111 A HN 0.596 nan 8.150 nan 0.000 0.488 112 P HA 0.281 nan 4.420 nan 0.000 0.277 112 P C -0.527 176.760 177.300 -0.022 0.000 1.240 112 P CA -0.119 62.984 63.100 0.005 0.000 0.798 112 P CB 0.805 32.425 31.700 -0.134 0.000 0.979 113 T N 1.379 115.929 114.554 -0.007 0.000 2.744 113 T HA 0.306 4.663 4.350 0.011 0.000 0.291 113 T C 0.010 174.687 174.700 -0.038 0.000 0.957 113 T CA -0.273 61.821 62.100 -0.009 0.000 1.002 113 T CB 0.236 69.121 68.868 0.027 0.000 0.919 113 T HN 0.075 nan 8.240 nan 0.000 0.468 114 V N 3.854 123.739 119.914 -0.048 0.000 2.398 114 V HA 0.524 4.651 4.120 0.011 0.000 0.286 114 V C 0.141 176.206 176.094 -0.047 0.000 1.026 114 V CA -0.612 61.647 62.300 -0.069 0.000 0.868 114 V CB 1.534 33.294 31.823 -0.105 0.000 0.982 114 V HN 0.906 nan 8.190 nan 0.000 0.443 115 S N 4.889 120.578 115.700 -0.019 0.000 2.513 115 S HA 0.726 5.202 4.470 0.011 0.000 0.299 115 S C -0.596 173.849 174.600 -0.258 0.000 1.087 115 S CA -0.464 57.643 58.200 -0.155 0.000 1.012 115 S CB 2.088 65.201 63.200 -0.145 0.000 1.044 115 S HN 0.678 nan 8.310 nan 0.000 0.485 116 I N 2.137 122.462 120.570 -0.408 0.000 2.603 116 I HA 0.625 4.802 4.170 0.011 0.000 0.300 116 I C -1.899 173.882 176.117 -0.559 0.000 1.017 116 I CA -1.118 60.034 61.300 -0.246 0.000 1.098 116 I CB 1.098 39.136 38.000 0.064 0.000 1.279 116 I HN 0.562 nan 8.210 nan 0.000 0.437 117 F N 6.754 126.743 119.950 0.065 0.000 2.553 117 F HA 0.496 5.030 4.527 0.011 0.000 0.335 117 F C -2.298 173.369 175.800 -0.221 0.000 1.148 117 F CA -2.169 55.776 58.000 -0.091 0.000 0.963 117 F CB 1.124 40.093 39.000 -0.052 0.000 1.217 117 F HN 0.227 nan 8.300 nan 0.000 0.441 118 P HA 0.160 nan 4.420 nan 0.000 0.270 118 P C -2.473 174.676 177.300 -0.253 0.000 1.223 118 P CA -0.982 61.751 63.100 -0.612 0.000 0.785 118 P CB 0.050 31.237 31.700 -0.856 0.000 0.923 119 P HA -0.005 nan 4.420 nan 0.000 0.267 119 P C 0.025 177.219 177.300 -0.176 0.000 1.201 119 P CA 0.228 63.156 63.100 -0.286 0.000 0.775 119 P CB 0.146 31.533 31.700 -0.522 0.000 0.854 120 S N 0.218 115.837 115.700 -0.135 0.000 2.614 120 S HA 0.145 4.622 4.470 0.011 0.000 0.265 120 S C 1.480 176.038 174.600 -0.071 0.000 1.303 120 S CA 0.253 58.398 58.200 -0.091 0.000 1.000 120 S CB 0.521 63.669 63.200 -0.085 0.000 0.935 120 S HN 0.494 nan 8.310 nan 0.000 0.551 121 S N 0.700 116.374 115.700 -0.043 0.000 2.368 121 S HA -0.162 4.314 4.470 0.011 0.000 0.224 121 S C 1.683 176.266 174.600 -0.027 0.000 1.029 121 S CA 0.882 59.068 58.200 -0.023 0.000 0.988 121 S CB -0.883 62.310 63.200 -0.011 0.000 0.838 121 S HN 0.881 nan 8.310 nan 0.000 0.462 122 E N 1.457 121.635 120.200 -0.035 0.000 2.150 122 E HA -0.235 4.122 4.350 0.011 0.000 0.193 122 E C 2.187 178.763 176.600 -0.040 0.000 0.985 122 E CA 1.128 57.508 56.400 -0.034 0.000 0.814 122 E CB -0.547 29.131 29.700 -0.036 0.000 0.752 122 E HN 0.780 nan 8.360 nan 0.000 0.466 123 Q N 0.869 120.636 119.800 -0.056 0.000 2.083 123 Q HA -0.054 4.293 4.340 0.011 0.000 0.198 123 Q C 2.503 178.469 176.000 -0.056 0.000 0.969 123 Q CA 0.695 56.460 55.803 -0.064 0.000 0.838 123 Q CB 0.015 28.698 28.738 -0.092 0.000 0.900 123 Q HN 0.310 nan 8.270 nan 0.000 0.436 124 L N 0.137 121.327 121.223 -0.055 0.000 2.083 124 L HA -0.183 4.164 4.340 0.011 0.000 0.209 124 L C 2.440 179.307 176.870 -0.004 0.000 1.083 124 L CA 1.412 56.236 54.840 -0.026 0.000 0.752 124 L CB -0.489 41.569 42.059 -0.001 0.000 0.899 124 L HN 0.257 nan 8.230 nan 0.000 0.433 125 T N -0.862 113.686 114.554 -0.009 0.000 2.803 125 T HA -0.149 4.208 4.350 0.011 0.000 0.269 125 T C 1.800 176.497 174.700 -0.006 0.000 1.052 125 T CA 1.666 63.764 62.100 -0.003 0.000 1.136 125 T CB -0.168 68.696 68.868 -0.008 0.000 0.864 125 T HN 0.523 nan 8.240 nan 0.000 0.467 126 S N -0.061 115.631 115.700 -0.014 0.000 2.605 126 S HA 0.426 4.903 4.470 0.011 0.000 0.217 126 S C 1.563 176.157 174.600 -0.011 0.000 0.958 126 S CA 0.332 58.524 58.200 -0.014 0.000 0.919 126 S CB 0.080 63.268 63.200 -0.021 0.000 0.780 126 S HN 0.669 nan 8.310 nan 0.000 0.507 127 G N -0.002 108.794 108.800 -0.006 0.000 2.136 127 G HA2 -0.057 3.909 3.960 0.011 0.000 0.242 127 G HA3 -0.057 3.909 3.960 0.011 0.000 0.242 127 G C 0.267 175.162 174.900 -0.008 0.000 0.989 127 G CA -0.299 44.802 45.100 0.002 0.000 0.682 127 G HN 1.094 nan 8.290 nan 0.000 0.522 128 G N -1.182 107.600 108.800 -0.030 0.000 2.441 128 G HA2 0.873 4.840 3.960 0.011 0.000 0.334 128 G HA3 0.873 4.840 3.960 0.011 0.000 0.334 128 G C -0.203 174.638 174.900 -0.098 0.000 1.161 128 G CA -0.181 44.887 45.100 -0.054 0.000 0.935 128 G HN 1.718 nan 8.290 nan 0.000 0.488 129 A N 0.789 123.527 122.820 -0.137 0.000 2.872 129 A HA 0.634 4.961 4.320 0.011 0.000 0.305 129 A C -0.225 177.198 177.584 -0.268 0.000 1.171 129 A CA -0.413 51.460 52.037 -0.274 0.000 0.782 129 A CB 0.628 19.459 19.000 -0.282 0.000 1.329 129 A HN 0.633 nan 8.150 nan 0.000 0.432 130 S N 0.716 116.272 115.700 -0.239 0.000 2.457 130 S HA 0.559 5.035 4.470 0.011 0.000 0.289 130 S C 0.027 174.512 174.600 -0.192 0.000 1.163 130 S CA -0.396 57.689 58.200 -0.192 0.000 1.078 130 S CB 1.317 64.439 63.200 -0.130 0.000 0.987 130 S HN 0.622 nan 8.310 nan 0.000 0.482 131 V N 4.311 124.119 119.914 -0.178 0.000 2.370 131 V HA 0.441 4.568 4.120 0.011 0.000 0.283 131 V C -0.273 175.909 176.094 0.147 0.000 1.023 131 V CA -0.683 61.605 62.300 -0.020 0.000 0.857 131 V CB 1.338 33.143 31.823 -0.030 0.000 0.985 131 V HN 0.622 nan 8.190 nan 0.000 0.443 132 V N 4.189 124.303 119.914 0.334 0.000 2.417 132 V HA 0.359 4.486 4.120 0.011 0.000 0.291 132 V C -0.116 176.335 176.094 0.595 0.000 1.024 132 V CA -0.439 62.121 62.300 0.432 0.000 0.861 132 V CB 1.738 33.725 31.823 0.274 0.000 0.985 132 V HN 1.012 nan 8.190 nan 0.000 0.436 133 c N 6.866 125.809 118.600 0.572 0.000 2.298 133 c HA 0.664 5.240 4.570 0.011 0.000 0.323 133 c C -0.555 173.727 174.090 0.320 0.000 1.284 133 c CA -0.723 55.788 56.329 0.304 0.000 1.577 133 c CB -0.273 42.206 42.510 -0.052 0.000 2.249 133 c HN 0.763 nan 8.230 nan 0.000 0.497 134 F N 7.361 127.408 119.950 0.162 0.000 2.402 134 F HA 0.719 5.252 4.527 0.011 0.000 0.355 134 F C -0.980 174.872 175.800 0.087 0.000 1.123 134 F CA -1.016 57.082 58.000 0.162 0.000 1.021 134 F CB 0.838 40.030 39.000 0.319 0.000 1.160 134 F HN 0.370 nan 8.300 nan 0.000 0.451 135 L N 6.251 127.170 121.223 -0.506 0.000 2.272 135 L HA 0.376 4.722 4.340 0.011 0.000 0.289 135 L C -0.243 176.297 176.870 -0.551 0.000 1.032 135 L CA -0.380 54.220 54.840 -0.401 0.000 0.810 135 L CB 1.197 43.088 42.059 -0.281 0.000 1.205 135 L HN 0.605 nan 8.230 nan 0.000 0.422 136 N N 3.227 121.701 118.700 -0.377 0.000 2.372 136 N HA 0.286 5.033 4.740 0.011 0.000 0.285 136 N C -0.818 174.668 175.510 -0.039 0.000 1.008 136 N CA -0.500 52.363 53.050 -0.312 0.000 0.880 136 N CB 0.681 39.095 38.487 -0.121 0.000 1.239 136 N HN 0.559 nan 8.380 nan 0.000 0.484 137 N N 2.183 120.816 118.700 -0.111 0.000 2.681 137 N HA -0.198 4.549 4.740 0.011 0.000 0.259 137 N C -1.381 174.130 175.510 0.002 0.000 1.066 137 N CA 0.994 53.995 53.050 -0.082 0.000 0.717 137 N CB -1.479 37.004 38.487 -0.007 0.000 0.885 137 N HN 0.450 nan 8.380 nan 0.000 0.547 138 F N -1.429 118.539 119.950 0.030 0.000 2.618 138 F HA 0.867 5.401 4.527 0.012 0.000 0.332 138 F C -0.378 175.576 175.800 0.257 0.000 1.061 138 F CA -1.402 56.599 58.000 0.002 0.000 0.974 138 F CB 1.329 40.151 39.000 -0.298 0.000 1.310 138 F HN 0.042 nan 8.300 nan 0.000 0.491 139 Y N 0.852 121.406 120.300 0.422 0.000 2.474 139 Y HA 0.487 5.043 4.550 0.011 0.000 0.326 139 Y C -3.028 173.215 175.900 0.572 0.000 1.160 139 Y CA -2.087 56.297 58.100 0.474 0.000 1.056 139 Y CB 2.266 40.886 38.460 0.267 0.000 1.330 139 Y HN 0.441 nan 8.280 nan 0.000 0.447 140 P HA 0.198 nan 4.420 nan 0.000 0.293 140 P C 0.082 177.407 177.300 0.041 0.000 1.298 140 P CA -0.166 62.557 63.100 -0.629 0.000 0.757 140 P CB 0.945 32.365 31.700 -0.467 0.000 1.262 141 K N -0.485 119.771 120.400 -0.241 0.000 2.062 141 K HA -0.098 4.229 4.320 0.011 0.000 0.205 141 K C 0.360 177.000 176.600 0.066 0.000 1.051 141 K CA 0.919 57.025 56.287 -0.301 0.000 0.941 141 K CB -0.467 31.414 32.500 -1.031 0.000 0.719 141 K HN 0.381 nan 8.250 nan 0.000 0.440 142 D N 0.946 121.306 120.400 -0.067 0.000 2.450 142 D HA 0.125 4.772 4.640 0.011 0.000 0.247 142 D C -0.782 175.599 176.300 0.135 0.000 1.162 142 D CA 0.554 54.544 54.000 -0.017 0.000 0.879 142 D CB 0.353 41.094 40.800 -0.098 0.000 1.163 142 D HN 0.235 nan 8.370 nan 0.000 0.472 143 I N 2.804 123.491 120.570 0.195 0.000 2.828 143 I HA 0.266 4.443 4.170 0.011 0.000 0.295 143 I C -1.703 174.473 176.117 0.099 0.000 1.459 143 I CA -0.763 60.602 61.300 0.107 0.000 1.015 143 I CB 1.633 39.524 38.000 -0.181 0.000 1.345 143 I HN 0.268 nan 8.210 nan 0.000 0.449 144 N N 5.010 123.714 118.700 0.008 0.000 2.272 144 N HA 0.630 5.377 4.740 0.011 0.000 0.305 144 N C -1.607 173.870 175.510 -0.055 0.000 1.103 144 N CA -0.460 52.597 53.050 0.012 0.000 0.791 144 N CB 2.976 41.471 38.487 0.014 0.000 1.356 144 N HN 0.197 nan 8.380 nan 0.000 0.486 145 V N 1.587 121.476 119.914 -0.042 0.000 2.483 145 V HA 0.291 4.418 4.120 0.011 0.000 0.297 145 V C -0.150 175.898 176.094 -0.076 0.000 1.027 145 V CA -0.791 61.438 62.300 -0.118 0.000 0.855 145 V CB 1.952 33.682 31.823 -0.155 0.000 0.995 145 V HN 0.601 nan 8.190 nan 0.000 0.424 146 K N 4.281 124.603 120.400 -0.130 0.000 2.213 146 K HA 0.442 4.769 4.320 0.011 0.000 0.270 146 K C -1.386 175.137 176.600 -0.128 0.000 1.002 146 K CA -0.382 55.873 56.287 -0.054 0.000 0.868 146 K CB 0.963 33.444 32.500 -0.033 0.000 1.093 146 K HN 0.542 nan 8.250 nan 0.000 0.454 147 W N 3.742 125.044 121.300 0.004 0.000 2.417 147 W HA 0.380 5.046 4.660 0.011 0.000 0.317 147 W C -0.219 176.290 176.519 -0.016 0.000 1.121 147 W CA -0.427 56.924 57.345 0.011 0.000 1.208 147 W CB 1.412 30.893 29.460 0.034 0.000 1.253 147 W HN 0.354 nan 8.180 nan 0.000 0.533 148 K N 4.123 124.642 120.400 0.199 0.000 2.397 148 K HA 0.556 4.882 4.320 0.011 0.000 0.253 148 K C -1.003 175.596 176.600 -0.002 0.000 0.932 148 K CA -0.747 55.577 56.287 0.061 0.000 0.795 148 K CB 1.889 34.381 32.500 -0.013 0.000 1.159 148 K HN 0.339 nan 8.250 nan 0.000 0.424 149 I N 2.935 123.436 120.570 -0.115 0.000 2.410 149 I HA 0.128 4.305 4.170 0.011 0.000 0.286 149 I C -0.535 175.402 176.117 -0.299 0.000 1.009 149 I CA -0.518 60.578 61.300 -0.340 0.000 1.111 149 I CB 1.607 39.330 38.000 -0.461 0.000 1.262 149 I HN 0.681 nan 8.210 nan 0.000 0.443 150 D N 5.284 125.514 120.400 -0.284 0.000 2.811 150 D HA -0.207 4.440 4.640 0.011 0.000 0.231 150 D C 1.142 177.384 176.300 -0.096 0.000 1.157 150 D CA 1.801 55.712 54.000 -0.149 0.000 0.716 150 D CB -0.857 39.914 40.800 -0.047 0.000 1.077 150 D HN 1.151 nan 8.370 nan 0.000 0.428 151 G N -1.961 106.780 108.800 -0.099 0.000 2.234 151 G HA2 -0.268 3.699 3.960 0.011 0.000 0.235 151 G HA3 -0.268 3.699 3.960 0.011 0.000 0.235 151 G C 0.414 175.283 174.900 -0.051 0.000 0.997 151 G CA 0.340 45.402 45.100 -0.063 0.000 0.623 151 G HN 0.543 nan 8.290 nan 0.000 0.514 152 S N 0.795 116.457 115.700 -0.062 0.000 2.508 152 S HA 0.526 5.003 4.470 0.011 0.000 0.284 152 S C 0.147 174.729 174.600 -0.030 0.000 1.192 152 S CA -0.421 57.753 58.200 -0.044 0.000 1.070 152 S CB 2.054 65.226 63.200 -0.047 0.000 1.004 152 S HN 0.523 nan 8.310 nan 0.000 0.493 153 E N 1.756 121.953 120.200 -0.005 0.000 2.418 153 E HA 0.113 4.470 4.350 0.011 0.000 0.261 153 E C -0.264 176.356 176.600 0.033 0.000 1.070 153 E CA -0.141 56.275 56.400 0.027 0.000 0.931 153 E CB 0.505 30.222 29.700 0.027 0.000 0.954 153 E HN 0.224 nan 8.360 nan 0.000 0.439 154 R N 1.916 122.465 120.500 0.081 0.000 2.621 154 R HA 0.182 4.529 4.340 0.011 0.000 0.284 154 R C -0.463 175.888 176.300 0.086 0.000 0.998 154 R CA -0.180 55.958 56.100 0.064 0.000 0.895 154 R CB 1.455 31.792 30.300 0.062 0.000 1.195 154 R HN 0.765 nan 8.270 nan 0.000 0.450 155 Q N 0.949 120.776 119.800 0.045 0.000 2.313 155 Q HA 0.257 4.603 4.340 0.011 0.000 0.263 155 Q C -0.346 175.666 176.000 0.021 0.000 0.820 155 Q CA -0.023 55.810 55.803 0.050 0.000 0.974 155 Q CB 1.020 29.786 28.738 0.047 0.000 1.156 155 Q HN 0.512 nan 8.270 nan 0.000 0.517 156 N N 0.424 119.125 118.700 0.002 0.000 2.444 156 N HA 0.352 5.098 4.740 0.011 0.000 0.271 156 N C 0.188 175.676 175.510 -0.038 0.000 1.069 156 N CA 0.440 53.485 53.050 -0.009 0.000 0.965 156 N CB 1.196 39.681 38.487 -0.002 0.000 1.092 156 N HN 0.332 nan 8.380 nan 0.000 0.476 157 G N 0.640 109.415 108.800 -0.041 0.000 2.134 157 G HA2 -0.219 3.747 3.960 0.011 0.000 0.209 157 G HA3 -0.219 3.747 3.960 0.011 0.000 0.209 157 G C -0.332 174.499 174.900 -0.114 0.000 0.993 157 G CA -0.503 44.554 45.100 -0.071 0.000 0.669 157 G HN 0.450 nan 8.290 nan 0.000 0.519 158 V N 1.262 121.127 119.914 -0.081 0.000 2.435 158 V HA 0.793 4.920 4.120 0.011 0.000 0.290 158 V C 0.358 176.455 176.094 0.005 0.000 1.030 158 V CA -0.569 61.682 62.300 -0.080 0.000 0.881 158 V CB 1.756 33.563 31.823 -0.026 0.000 0.983 158 V HN 0.311 nan 8.190 nan 0.000 0.445 159 L N 4.948 126.184 121.223 0.021 0.000 2.431 159 L HA 0.580 4.927 4.340 0.011 0.000 0.266 159 L C -0.570 176.346 176.870 0.076 0.000 0.978 159 L CA -0.474 54.400 54.840 0.056 0.000 0.822 159 L CB 2.390 44.471 42.059 0.036 0.000 1.310 159 L HN 0.632 nan 8.230 nan 0.000 0.409 160 N N 0.870 119.627 118.700 0.095 0.000 2.319 160 N HA 0.642 5.388 4.740 0.011 0.000 0.305 160 N C -1.274 174.275 175.510 0.064 0.000 1.103 160 N CA -0.582 52.477 53.050 0.015 0.000 0.815 160 N CB 2.294 40.773 38.487 -0.015 0.000 1.288 160 N HN 0.333 nan 8.380 nan 0.000 0.493 161 S N 0.824 116.473 115.700 -0.084 0.000 2.572 161 S HA 0.369 4.846 4.470 0.011 0.000 0.274 161 S C -1.675 172.952 174.600 0.045 0.000 1.150 161 S CA -0.658 57.615 58.200 0.122 0.000 0.944 161 S CB 0.736 64.008 63.200 0.119 0.000 1.071 161 S HN 0.459 nan 8.310 nan 0.000 0.479 162 W N 3.080 124.460 121.300 0.133 0.000 2.516 162 W HA 0.345 5.012 4.660 0.011 0.000 0.343 162 W C 0.915 177.528 176.519 0.158 0.000 1.094 162 W CA -0.716 56.723 57.345 0.157 0.000 1.250 162 W CB 1.657 31.188 29.460 0.119 0.000 1.308 162 W HN 0.748 nan 8.180 nan 0.000 0.588 163 T N -1.154 113.622 114.554 0.371 0.000 2.754 163 T HA 0.123 4.480 4.350 0.011 0.000 0.286 163 T C 0.130 175.019 174.700 0.314 0.000 0.997 163 T CA -0.672 61.589 62.100 0.268 0.000 0.982 163 T CB 1.058 70.037 68.868 0.186 0.000 1.027 163 T HN 0.200 nan 8.240 nan 0.000 0.529 164 D N 0.364 120.879 120.400 0.192 0.000 2.377 164 D HA 0.110 4.757 4.640 0.011 0.000 0.245 164 D C 0.306 176.617 176.300 0.018 0.000 1.196 164 D CA -0.221 53.873 54.000 0.157 0.000 0.962 164 D CB 0.500 41.351 40.800 0.086 0.000 1.127 164 D HN 0.653 nan 8.370 nan 0.000 0.471 165 Q N 0.826 120.554 119.800 -0.120 0.000 2.274 165 Q HA -0.034 4.313 4.340 0.011 0.000 0.280 165 Q C -0.635 175.224 176.000 -0.236 0.000 1.047 165 Q CA -0.026 55.492 55.803 -0.473 0.000 0.907 165 Q CB 0.462 28.974 28.738 -0.375 0.000 1.171 165 Q HN 0.247 nan 8.270 nan 0.000 0.381 166 D N 1.222 121.471 120.400 -0.250 0.000 2.488 166 D HA -0.061 4.585 4.640 0.011 0.000 0.238 166 D C 0.682 176.925 176.300 -0.095 0.000 1.138 166 D CA 0.622 54.545 54.000 -0.129 0.000 0.873 166 D CB 0.875 41.605 40.800 -0.116 0.000 1.183 166 D HN 0.587 nan 8.370 nan 0.000 0.458 167 S N 2.986 118.655 115.700 -0.052 0.000 2.481 167 S HA -0.100 4.376 4.470 0.011 0.000 0.231 167 S C 1.301 175.883 174.600 -0.029 0.000 0.996 167 S CA 0.584 58.765 58.200 -0.031 0.000 0.942 167 S CB 0.008 63.200 63.200 -0.013 0.000 0.768 167 S HN 0.493 nan 8.310 nan 0.000 0.520 168 K N 1.420 121.798 120.400 -0.036 0.000 2.108 168 K HA 0.051 4.378 4.320 0.011 0.000 0.204 168 K C 1.118 177.691 176.600 -0.045 0.000 1.036 168 K CA 1.213 57.482 56.287 -0.031 0.000 0.965 168 K CB -0.139 32.348 32.500 -0.022 0.000 0.804 168 K HN 0.504 nan 8.250 nan 0.000 0.454 169 D N -0.754 119.610 120.400 -0.061 0.000 2.469 169 D HA 0.075 4.721 4.640 0.011 0.000 0.213 169 D C -0.174 176.054 176.300 -0.119 0.000 1.135 169 D CA -0.005 53.950 54.000 -0.075 0.000 0.834 169 D CB 0.627 41.393 40.800 -0.057 0.000 1.009 169 D HN -0.034 nan 8.370 nan 0.000 0.507 170 S N -0.857 114.760 115.700 -0.139 0.000 3.382 170 S HA -0.183 4.294 4.470 0.011 0.000 0.293 170 S C 0.638 175.082 174.600 -0.260 0.000 1.262 170 S CA 1.064 59.144 58.200 -0.199 0.000 0.969 170 S CB -2.733 60.350 63.200 -0.196 0.000 1.136 170 S HN 0.837 nan 8.310 nan 0.000 0.635 171 T N -1.139 113.287 114.554 -0.213 0.000 2.847 171 T HA 0.703 5.060 4.350 0.011 0.000 0.279 171 T C -0.153 174.334 174.700 -0.356 0.000 0.984 171 T CA -0.511 61.486 62.100 -0.172 0.000 0.988 171 T CB 0.835 69.646 68.868 -0.095 0.000 1.040 171 T HN 0.206 nan 8.240 nan 0.000 0.528 172 Y N -0.649 119.486 120.300 -0.274 0.000 2.528 172 Y HA 0.621 5.178 4.550 0.011 0.000 0.335 172 Y C 0.543 175.942 175.900 -0.835 0.000 1.093 172 Y CA -0.751 57.081 58.100 -0.447 0.000 1.134 172 Y CB 2.540 40.755 38.460 -0.410 0.000 1.253 172 Y HN 0.767 nan 8.280 nan 0.000 0.478 173 S N 2.161 117.696 115.700 -0.276 0.000 2.569 173 S HA 0.790 5.267 4.470 0.011 0.000 0.280 173 S C -1.261 173.321 174.600 -0.031 0.000 1.111 173 S CA -0.865 57.187 58.200 -0.247 0.000 0.887 173 S CB 1.859 65.031 63.200 -0.047 0.000 1.095 173 S HN 0.576 nan 8.310 nan 0.000 0.476 174 M N 0.188 119.751 119.600 -0.061 0.000 2.520 174 M HA 0.773 5.259 4.480 0.011 0.000 0.280 174 M C -1.068 175.172 176.300 -0.099 0.000 1.232 174 M CA -0.596 54.563 55.300 -0.234 0.000 0.892 174 M CB 1.768 33.825 32.600 -0.906 0.000 1.728 174 M HN 0.446 nan 8.290 nan 0.000 0.475 175 S N 0.707 116.400 115.700 -0.012 0.000 2.482 175 S HA 0.834 5.311 4.470 0.011 0.000 0.303 175 S C -0.770 173.857 174.600 0.044 0.000 1.091 175 S CA -0.555 57.737 58.200 0.154 0.000 1.057 175 S CB 1.654 65.001 63.200 0.245 0.000 1.031 175 S HN 1.001 nan 8.310 nan 0.000 0.485 176 S N 2.202 117.998 115.700 0.158 0.000 2.566 176 S HA 0.579 5.055 4.470 0.011 0.000 0.324 176 S C -0.730 174.116 174.600 0.410 0.000 1.081 176 S CA -0.454 57.903 58.200 0.262 0.000 1.105 176 S CB 0.332 63.733 63.200 0.336 0.000 0.981 176 S HN 0.800 nan 8.310 nan 0.000 0.464 177 T N 5.557 120.225 114.554 0.191 0.000 2.771 177 T HA 0.432 4.788 4.350 0.011 0.000 0.281 177 T C -0.767 173.815 174.700 -0.195 0.000 0.982 177 T CA -0.444 61.684 62.100 0.048 0.000 0.978 177 T CB 1.030 69.905 68.868 0.012 0.000 0.930 177 T HN 0.517 nan 8.240 nan 0.000 0.447 178 L N 4.365 125.287 121.223 -0.501 0.000 2.262 178 L HA 0.477 4.824 4.340 0.011 0.000 0.288 178 L C -0.144 176.523 176.870 -0.339 0.000 1.035 178 L CA -0.030 54.441 54.840 -0.616 0.000 0.820 178 L CB 0.655 42.022 42.059 -1.155 0.000 1.204 178 L HN 0.584 nan 8.230 nan 0.000 0.424 179 T N 6.717 121.142 114.554 -0.214 0.000 2.744 179 T HA 0.610 4.967 4.350 0.011 0.000 0.291 179 T C 0.036 174.673 174.700 -0.105 0.000 0.957 179 T CA -0.258 61.757 62.100 -0.141 0.000 1.002 179 T CB 0.474 69.285 68.868 -0.095 0.000 0.919 179 T HN 0.456 nan 8.240 nan 0.000 0.468 180 L N 2.023 123.192 121.223 -0.090 0.000 2.257 180 L HA 0.684 5.031 4.340 0.011 0.000 0.257 180 L C 0.870 177.733 176.870 -0.011 0.000 1.033 180 L CA -1.356 53.469 54.840 -0.024 0.000 0.835 180 L CB 1.955 44.037 42.059 0.039 0.000 1.398 180 L HN 0.608 nan 8.230 nan 0.000 0.429 181 T N -3.302 111.271 114.554 0.032 0.000 2.918 181 T HA 0.176 4.532 4.350 0.011 0.000 0.283 181 T C 0.750 175.498 174.700 0.081 0.000 1.001 181 T CA -0.635 61.487 62.100 0.037 0.000 1.041 181 T CB 1.513 70.406 68.868 0.041 0.000 1.028 181 T HN 0.708 nan 8.240 nan 0.000 0.511 182 K N 0.471 120.912 120.400 0.069 0.000 2.211 182 K HA -0.182 4.144 4.320 0.011 0.000 0.204 182 K C 1.111 177.809 176.600 0.163 0.000 1.047 182 K CA 1.731 58.090 56.287 0.121 0.000 0.935 182 K CB -0.140 32.407 32.500 0.078 0.000 0.728 182 K HN 0.625 nan 8.250 nan 0.000 0.452 183 D N 0.520 120.989 120.400 0.114 0.000 2.162 183 D HA -0.087 4.560 4.640 0.011 0.000 0.205 183 D C 1.631 178.004 176.300 0.122 0.000 0.964 183 D CA 0.936 54.994 54.000 0.097 0.000 0.847 183 D CB 0.060 40.897 40.800 0.061 0.000 0.988 183 D HN 0.372 nan 8.370 nan 0.000 0.480 184 E N 0.167 120.455 120.200 0.148 0.000 2.051 184 E HA -0.217 4.139 4.350 0.011 0.000 0.192 184 E C 2.020 178.806 176.600 0.309 0.000 0.991 184 E CA 0.786 57.304 56.400 0.197 0.000 0.799 184 E CB -0.297 29.505 29.700 0.169 0.000 0.748 184 E HN 0.280 nan 8.360 nan 0.000 0.449 185 Y N 2.050 122.453 120.300 0.171 0.000 2.165 185 Y HA -0.218 4.339 4.550 0.011 0.000 0.286 185 Y C 1.585 177.647 175.900 0.269 0.000 1.155 185 Y CA 1.715 59.949 58.100 0.224 0.000 1.164 185 Y CB 0.012 38.511 38.460 0.065 0.000 0.978 185 Y HN -0.019 nan 8.280 nan 0.000 0.513 186 E N -0.427 119.822 120.200 0.081 0.000 2.502 186 E HA -0.033 4.324 4.350 0.011 0.000 0.194 186 E C 1.741 178.312 176.600 -0.049 0.000 1.062 186 E CA -0.028 56.345 56.400 -0.045 0.000 0.867 186 E CB 0.034 29.751 29.700 0.029 0.000 0.888 186 E HN 0.484 nan 8.360 nan 0.000 0.510 187 R N 0.154 120.639 120.500 -0.026 0.000 2.297 187 R HA 0.098 4.445 4.340 0.011 0.000 0.197 187 R C 0.453 176.436 176.300 -0.528 0.000 0.943 187 R CA 0.505 56.470 56.100 -0.224 0.000 1.038 187 R CB 0.318 30.489 30.300 -0.214 0.000 0.957 187 R HN 0.202 nan 8.270 nan 0.000 0.484 188 H N -2.006 117.030 119.070 -0.057 0.000 2.941 188 H HA 0.217 4.780 4.556 0.011 0.000 0.344 188 H C 0.063 175.300 175.328 -0.152 0.000 1.235 188 H CA -0.734 55.230 56.048 -0.140 0.000 1.149 188 H CB 1.864 31.477 29.762 -0.248 0.000 1.885 188 H HN -0.126 nan 8.280 nan 0.000 0.558 189 N N -0.266 118.383 118.700 -0.083 0.000 2.672 189 N HA -0.054 4.693 4.740 0.011 0.000 0.229 189 N C 0.121 175.548 175.510 -0.139 0.000 1.043 189 N CA 0.249 53.263 53.050 -0.059 0.000 0.932 189 N CB 0.921 39.383 38.487 -0.041 0.000 1.500 189 N HN 0.310 nan 8.380 nan 0.000 0.445 190 S N 0.198 115.726 115.700 -0.286 0.000 2.489 190 S HA 0.327 4.803 4.470 0.011 0.000 0.277 190 S C -1.440 172.802 174.600 -0.597 0.000 1.230 190 S CA -0.314 57.698 58.200 -0.313 0.000 1.053 190 S CB -0.072 63.008 63.200 -0.200 0.000 0.955 190 S HN 0.190 nan 8.310 nan 0.000 0.488 191 Y N 2.716 122.768 120.300 -0.414 0.000 2.326 191 Y HA 0.369 4.926 4.550 0.011 0.000 0.329 191 Y C 0.370 176.126 175.900 -0.240 0.000 0.973 191 Y CA -0.678 57.209 58.100 -0.355 0.000 1.162 191 Y CB 2.120 40.206 38.460 -0.623 0.000 1.147 191 Y HN 0.489 nan 8.280 nan 0.000 0.456 192 T N 2.936 117.519 114.554 0.049 0.000 2.841 192 T HA 0.514 4.871 4.350 0.011 0.000 0.283 192 T C -0.879 173.705 174.700 -0.193 0.000 1.000 192 T CA -0.688 61.380 62.100 -0.053 0.000 0.977 192 T CB 0.639 69.462 68.868 -0.076 0.000 0.979 192 T HN 0.729 nan 8.240 nan 0.000 0.446 193 c N 2.101 120.457 118.600 -0.406 0.000 2.408 193 c HA 0.795 5.372 4.570 0.011 0.000 0.321 193 c C -0.484 173.363 174.090 -0.405 0.000 1.245 193 c CA -0.911 54.981 56.329 -0.729 0.000 1.523 193 c CB 0.275 42.052 42.510 -1.222 0.000 2.178 193 c HN 0.926 nan 8.230 nan 0.000 0.488 194 E N 2.164 122.160 120.200 -0.341 0.000 2.155 194 E HA 0.584 4.940 4.350 0.011 0.000 0.264 194 E C -0.442 176.040 176.600 -0.198 0.000 0.886 194 E CA -0.306 55.967 56.400 -0.211 0.000 0.752 194 E CB 1.988 31.603 29.700 -0.142 0.000 1.133 194 E HN 0.956 nan 8.360 nan 0.000 0.414 195 A N 3.096 125.809 122.820 -0.177 0.000 2.252 195 A HA 0.400 4.726 4.320 0.011 0.000 0.309 195 A C -0.166 177.351 177.584 -0.112 0.000 1.285 195 A CA -0.407 51.528 52.037 -0.170 0.000 0.900 195 A CB 0.608 19.484 19.000 -0.207 0.000 1.157 195 A HN 0.475 nan 8.150 nan 0.000 0.536 196 T N 3.590 118.092 114.554 -0.085 0.000 2.758 196 T HA 0.454 4.810 4.350 0.011 0.000 0.285 196 T C -0.488 174.214 174.700 0.004 0.000 0.981 196 T CA -0.010 62.066 62.100 -0.040 0.000 0.965 196 T CB 0.098 68.943 68.868 -0.039 0.000 0.927 196 T HN 0.738 nan 8.240 nan 0.000 0.448 197 H N 2.023 121.030 119.070 -0.106 0.000 2.928 197 H HA 0.288 4.850 4.556 0.011 0.000 0.371 197 H C 0.880 176.177 175.328 -0.052 0.000 1.186 197 H CA -0.807 55.180 56.048 -0.102 0.000 1.134 197 H CB 1.874 31.554 29.762 -0.137 0.000 1.824 197 H HN 0.618 nan 8.280 nan 0.000 0.554 198 K N 0.248 120.295 120.400 -0.588 0.000 2.360 198 K HA -0.084 4.242 4.320 0.011 0.000 0.201 198 K C 0.956 177.475 176.600 -0.134 0.000 1.046 198 K CA 1.941 58.037 56.287 -0.318 0.000 0.945 198 K CB -0.127 32.165 32.500 -0.347 0.000 0.750 198 K HN 0.477 nan 8.250 nan 0.000 0.464 199 T N -1.931 112.612 114.554 -0.019 0.000 3.113 199 T HA -0.009 4.348 4.350 0.011 0.000 0.263 199 T C 0.711 175.444 174.700 0.055 0.000 1.143 199 T CA 0.291 62.449 62.100 0.096 0.000 1.090 199 T CB 0.017 69.026 68.868 0.234 0.000 0.922 199 T HN 0.228 nan 8.240 nan 0.000 0.521 200 S N -0.892 114.824 115.700 0.027 0.000 2.552 200 S HA 0.405 4.882 4.470 0.011 0.000 0.272 200 S C 0.675 175.272 174.600 -0.005 0.000 1.150 200 S CA -0.325 57.883 58.200 0.013 0.000 0.849 200 S CB 1.270 64.482 63.200 0.020 0.000 1.113 200 S HN 0.150 nan 8.310 nan 0.000 0.458 201 T N 1.828 116.378 114.554 -0.008 0.000 2.809 201 T HA 0.073 4.430 4.350 0.011 0.000 0.260 201 T C 0.993 175.684 174.700 -0.016 0.000 1.039 201 T CA 1.095 63.186 62.100 -0.014 0.000 1.141 201 T CB -0.609 68.251 68.868 -0.012 0.000 0.869 201 T HN 0.910 nan 8.240 nan 0.000 0.437 202 S N 3.697 119.389 115.700 -0.013 0.000 2.481 202 S HA 0.328 4.805 4.470 0.011 0.000 0.276 202 S C -2.573 172.014 174.600 -0.022 0.000 1.247 202 S CA -1.489 56.701 58.200 -0.018 0.000 1.053 202 S CB 0.273 63.464 63.200 -0.015 0.000 0.925 202 S HN 0.203 nan 8.310 nan 0.000 0.491 203 P HA 0.246 nan 4.420 nan 0.000 0.271 203 P C -0.306 176.962 177.300 -0.053 0.000 1.216 203 P CA -0.433 62.639 63.100 -0.046 0.000 0.776 203 P CB 0.484 32.150 31.700 -0.057 0.000 0.881 204 I N 2.485 123.017 120.570 -0.064 0.000 2.533 204 I HA 0.101 4.277 4.170 0.011 0.000 0.284 204 I C 0.385 176.447 176.117 -0.091 0.000 1.109 204 I CA -0.255 61.004 61.300 -0.069 0.000 1.412 204 I CB 0.650 38.605 38.000 -0.075 0.000 1.396 204 I HN 0.035 nan 8.210 nan 0.000 0.543 205 V N 7.204 127.071 119.914 -0.078 0.000 2.495 205 V HA 0.462 4.589 4.120 0.011 0.000 0.298 205 V C -0.106 175.942 176.094 -0.077 0.000 1.031 205 V CA -0.806 61.440 62.300 -0.089 0.000 0.871 205 V CB 1.815 33.595 31.823 -0.071 0.000 0.988 205 V HN 0.568 nan 8.190 nan 0.000 0.432 206 K N 2.576 122.920 120.400 -0.095 0.000 2.378 206 K HA 0.806 5.133 4.320 0.011 0.000 0.252 206 K C -0.915 175.671 176.600 -0.024 0.000 0.931 206 K CA -0.464 55.789 56.287 -0.056 0.000 0.794 206 K CB 2.315 34.773 32.500 -0.070 0.000 1.181 206 K HN 0.681 nan 8.250 nan 0.000 0.425 207 S N 1.182 116.905 115.700 0.038 0.000 2.618 207 S HA 0.813 5.290 4.470 0.011 0.000 0.277 207 S C -1.416 173.308 174.600 0.206 0.000 1.138 207 S CA -0.849 57.387 58.200 0.060 0.000 0.844 207 S CB 1.277 64.472 63.200 -0.009 0.000 1.127 207 S HN 0.517 nan 8.310 nan 0.000 0.474 208 F N -0.481 119.537 119.950 0.113 0.000 2.665 208 F HA 0.655 5.189 4.527 0.011 0.000 0.308 208 F C -1.463 174.443 175.800 0.176 0.000 1.112 208 F CA -0.917 57.156 58.000 0.122 0.000 0.972 208 F CB 0.913 39.986 39.000 0.121 0.000 1.295 208 F HN 0.323 nan 8.300 nan 0.000 0.440 209 N N 2.330 121.193 118.700 0.271 0.000 2.421 209 N HA 0.306 5.053 4.740 0.011 0.000 0.285 209 N C 0.631 176.339 175.510 0.329 0.000 1.027 209 N CA -0.623 52.534 53.050 0.177 0.000 0.918 209 N CB 2.294 40.840 38.487 0.099 0.000 1.152 209 N HN 0.895 nan 8.380 nan 0.000 0.485 210 R N 1.728 122.401 120.500 0.289 0.000 2.241 210 R HA -0.089 4.258 4.340 0.011 0.000 0.224 210 R C 0.585 176.976 176.300 0.151 0.000 1.101 210 R CA 0.934 57.190 56.100 0.260 0.000 0.995 210 R CB 0.017 30.342 30.300 0.042 0.000 0.870 210 R HN 0.523 nan 8.270 nan 0.000 0.463 211 N N 0.758 119.525 118.700 0.111 0.000 2.482 211 N HA -0.049 4.697 4.740 0.011 0.000 0.220 211 N C -0.928 174.634 175.510 0.087 0.000 1.255 211 N CA 0.359 53.454 53.050 0.075 0.000 0.850 211 N CB 0.025 38.539 38.487 0.046 0.000 1.127 211 N HN 0.345 nan 8.380 nan 0.000 0.475 212 E N 0.000 120.273 120.200 0.122 0.000 2.725 212 E HA 0.000 4.357 4.350 0.011 0.000 0.291 212 E CA 0.000 56.464 56.400 0.107 0.000 0.976 212 E CB 0.000 29.777 29.700 0.129 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440