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 2itc_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 1 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 1 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 2 V N 3.396 123.309 119.914 -0.002 0.000 2.539 2 V HA -0.166 3.954 4.120 0.000 0.000 0.294 2 V C 1.644 177.735 176.094 -0.005 0.000 0.994 2 V CA 1.142 63.445 62.300 0.004 0.000 1.169 2 V CB -0.456 31.368 31.823 0.003 0.000 0.898 2 V HN 0.718 nan 8.190 nan 0.000 0.471 3 Q N 3.689 123.492 119.800 0.005 0.000 2.123 3 Q HA 0.024 4.364 4.340 0.000 0.000 0.199 3 Q C -0.261 175.725 176.000 -0.023 0.000 0.966 3 Q CA 0.767 56.565 55.803 -0.008 0.000 0.845 3 Q CB 0.145 28.891 28.738 0.012 0.000 0.907 3 Q HN 0.498 nan 8.270 nan 0.000 0.439 4 L N 1.202 122.416 121.223 -0.015 0.000 2.349 4 L HA 0.298 4.638 4.340 0.000 0.000 0.278 4 L C -0.873 175.983 176.870 -0.024 0.000 0.996 4 L CA -0.016 54.800 54.840 -0.040 0.000 0.825 4 L CB 1.961 43.985 42.059 -0.059 0.000 1.243 4 L HN -0.006 nan 8.230 nan 0.000 0.412 5 Q N 3.688 123.466 119.800 -0.037 0.000 2.348 5 Q HA 0.567 4.907 4.340 0.000 0.000 0.265 5 Q C -1.058 174.930 176.000 -0.020 0.000 0.998 5 Q CA -0.493 55.297 55.803 -0.022 0.000 0.831 5 Q CB 2.268 30.992 28.738 -0.023 0.000 1.251 5 Q HN 0.525 nan 8.270 nan 0.000 0.456 6 Q N 2.277 122.077 119.800 -0.001 0.000 2.377 6 Q HA 0.489 4.829 4.340 0.000 0.000 0.271 6 Q C -2.424 173.583 176.000 0.011 0.000 1.077 6 Q CA -2.231 53.583 55.803 0.018 0.000 0.820 6 Q CB 1.714 30.477 28.738 0.041 0.000 1.347 6 Q HN 0.353 nan 8.270 nan 0.000 0.444 7 P HA -0.018 nan 4.420 nan 0.000 0.268 7 P C 0.583 177.871 177.300 -0.021 0.000 1.204 7 P CA 0.183 63.280 63.100 -0.006 0.000 0.768 7 P CB 0.673 32.373 31.700 0.000 0.000 0.842 8 G N 1.963 110.737 108.800 -0.043 0.000 2.440 8 G HA2 0.106 4.066 3.960 0.000 0.000 0.218 8 G HA3 0.106 4.066 3.960 0.000 0.000 0.218 8 G C 0.368 175.222 174.900 -0.076 0.000 1.154 8 G CA 1.049 46.112 45.100 -0.062 0.000 0.767 8 G HN 0.812 nan 8.290 nan 0.000 0.552 9 A N -1.642 121.127 122.820 -0.084 0.000 2.610 9 A HA 0.713 5.033 4.320 0.000 0.000 0.291 9 A C -1.693 175.844 177.584 -0.078 0.000 1.086 9 A CA -0.638 51.345 52.037 -0.090 0.000 0.677 9 A CB 1.471 20.387 19.000 -0.140 0.000 1.278 9 A HN 0.011 nan 8.150 nan 0.000 0.414 10 E N 0.266 120.426 120.200 -0.068 0.000 2.291 10 E HA 0.412 4.762 4.350 0.000 0.000 0.276 10 E C -1.949 174.621 176.600 -0.050 0.000 0.896 10 E CA -0.530 55.837 56.400 -0.055 0.000 0.774 10 E CB 2.164 31.834 29.700 -0.050 0.000 1.227 10 E HN 0.547 nan 8.360 nan 0.000 0.413 11 L N 2.986 124.187 121.223 -0.037 0.000 2.282 11 L HA 0.495 4.835 4.340 0.000 0.000 0.288 11 L C -1.215 175.663 176.870 0.013 0.000 1.033 11 L CA -0.623 54.211 54.840 -0.009 0.000 0.807 11 L CB 1.452 43.522 42.059 0.018 0.000 1.209 11 L HN 0.281 nan 8.230 nan 0.000 0.423 12 V N 4.954 124.884 119.914 0.027 0.000 2.577 12 V HA 0.429 4.549 4.120 0.000 0.000 0.303 12 V C -0.217 175.903 176.094 0.044 0.000 1.042 12 V CA -1.056 61.257 62.300 0.022 0.000 0.872 12 V CB 1.777 33.598 31.823 -0.003 0.000 0.998 12 V HN 0.653 nan 8.190 nan 0.000 0.423 13 K N 5.503 125.927 120.400 0.040 0.000 2.326 13 K HA 0.290 4.610 4.320 0.000 0.000 0.275 13 K C -2.384 174.235 176.600 0.031 0.000 1.018 13 K CA -1.417 54.896 56.287 0.044 0.000 0.962 13 K CB 0.662 33.182 32.500 0.034 0.000 0.953 13 K HN 0.422 nan 8.250 nan 0.000 0.475 14 P HA -0.142 nan 4.420 nan 0.000 0.260 14 P C 0.581 177.889 177.300 0.014 0.000 1.185 14 P CA 0.931 64.047 63.100 0.027 0.000 0.763 14 P CB 0.614 32.332 31.700 0.030 0.000 0.776 15 G N 2.036 110.840 108.800 0.008 0.000 2.284 15 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 15 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 15 G C 0.441 175.336 174.900 -0.009 0.000 1.009 15 G CA 0.148 45.248 45.100 -0.000 0.000 0.625 15 G HN 0.854 nan 8.290 nan 0.000 0.501 16 A N 0.147 122.963 122.820 -0.007 0.000 2.292 16 A HA 0.828 5.148 4.320 0.000 0.000 0.265 16 A C 0.901 178.468 177.584 -0.029 0.000 1.133 16 A CA 1.234 53.261 52.037 -0.016 0.000 0.807 16 A CB 0.437 19.431 19.000 -0.010 0.000 1.102 16 A HN 2.098 nan 8.150 nan 0.000 0.502 17 S N -2.030 113.647 115.700 -0.039 0.000 2.632 17 S HA 0.733 5.203 4.470 0.000 0.000 0.289 17 S C -0.850 173.710 174.600 -0.066 0.000 1.115 17 S CA -0.219 57.946 58.200 -0.059 0.000 0.889 17 S CB 1.299 64.461 63.200 -0.064 0.000 1.116 17 S HN 2.003 nan 8.310 nan 0.000 0.486 18 V N 0.447 120.306 119.914 -0.093 0.000 3.049 18 V HA 0.739 4.859 4.120 0.000 0.000 0.309 18 V C -1.706 174.317 176.094 -0.118 0.000 1.148 18 V CA -0.797 61.447 62.300 -0.094 0.000 0.990 18 V CB 2.193 33.956 31.823 -0.100 0.000 1.039 18 V HN 1.127 nan 8.190 nan 0.000 0.430 19 K N 5.419 125.767 120.400 -0.086 0.000 2.483 19 K HA 0.611 4.931 4.320 0.000 0.000 0.256 19 K C -1.292 175.290 176.600 -0.030 0.000 0.961 19 K CA -0.607 55.639 56.287 -0.069 0.000 0.873 19 K CB 1.167 33.648 32.500 -0.032 0.000 1.107 19 K HN 0.726 nan 8.250 nan 0.000 0.432 20 L N 2.627 123.785 121.223 -0.108 0.000 2.399 20 L HA 0.403 4.743 4.340 0.000 0.000 0.266 20 L C 0.354 177.249 176.870 0.042 0.000 1.114 20 L CA -0.631 54.174 54.840 -0.059 0.000 0.804 20 L CB 1.553 43.520 42.059 -0.154 0.000 1.146 20 L HN 0.697 nan 8.230 nan 0.000 0.451 21 S N 0.052 115.810 115.700 0.096 0.000 2.638 21 S HA 0.629 5.099 4.470 0.000 0.000 0.302 21 S C -0.832 173.807 174.600 0.065 0.000 1.096 21 S CA -0.823 57.361 58.200 -0.027 0.000 0.953 21 S CB 2.014 65.174 63.200 -0.066 0.000 1.107 21 S HN 0.715 nan 8.310 nan 0.000 0.503 22 c N 2.141 120.682 118.600 -0.099 0.000 2.919 22 c HA 0.643 5.213 4.570 0.000 0.000 0.337 22 c C -0.773 173.214 174.090 -0.171 0.000 1.039 22 c CA -0.539 55.734 56.329 -0.094 0.000 1.373 22 c CB -0.358 42.066 42.510 -0.144 0.000 1.843 22 c HN 1.048 nan 8.230 nan 0.000 0.493 23 K N 3.908 124.230 120.400 -0.130 0.000 2.276 23 K HA 0.730 5.050 4.320 0.000 0.000 0.285 23 K C 0.014 176.562 176.600 -0.087 0.000 1.062 23 K CA 0.231 56.452 56.287 -0.109 0.000 0.918 23 K CB 0.973 33.430 32.500 -0.071 0.000 1.055 23 K HN 0.819 nan 8.250 nan 0.000 0.477 24 A N 3.176 125.944 122.820 -0.087 0.000 2.320 24 A HA 0.708 5.028 4.320 0.000 0.000 0.334 24 A C -0.674 176.870 177.584 -0.068 0.000 1.147 24 A CA -0.408 51.584 52.037 -0.075 0.000 0.820 24 A CB 0.902 19.854 19.000 -0.080 0.000 1.218 24 A HN 0.890 nan 8.150 nan 0.000 0.482 25 S N 0.012 115.672 115.700 -0.065 0.000 2.732 25 S HA 0.945 5.415 4.470 0.000 0.000 0.293 25 S C 0.248 174.794 174.600 -0.091 0.000 1.159 25 S CA 0.063 58.217 58.200 -0.076 0.000 0.847 25 S CB 0.950 64.110 63.200 -0.066 0.000 1.169 25 S HN 2.778 nan 8.310 nan 0.000 0.501 26 G N -0.158 108.562 108.800 -0.133 0.000 2.660 26 G HA2 -0.112 3.848 3.960 0.000 0.000 0.215 26 G HA3 -0.112 3.848 3.960 0.000 0.000 0.215 26 G C -0.924 173.837 174.900 -0.232 0.000 1.345 26 G CA -0.549 44.439 45.100 -0.186 0.000 0.877 26 G HN 1.014 nan 8.290 nan 0.000 0.549 27 Y N 1.431 121.626 120.300 -0.175 0.000 2.610 27 Y HA 0.393 4.943 4.550 0.000 0.000 0.332 27 Y C 1.516 177.094 175.900 -0.537 0.000 1.201 27 Y CA 1.132 59.004 58.100 -0.380 0.000 1.465 27 Y CB 0.839 39.054 38.460 -0.409 0.000 1.283 27 Y HN 0.755 nan 8.280 nan 0.000 0.563 28 T N 1.348 115.618 114.554 -0.473 0.000 2.841 28 T HA 0.688 5.038 4.350 0.000 0.000 0.285 28 T C -0.967 173.429 174.700 -0.507 0.000 0.991 28 T CA -0.866 60.998 62.100 -0.394 0.000 0.966 28 T CB 0.729 69.491 68.868 -0.177 0.000 0.962 28 T HN 0.241 nan 8.240 nan 0.000 0.438 29 F N 0.624 120.598 119.950 0.040 0.000 2.556 29 F HA 0.599 5.126 4.527 0.000 0.000 0.327 29 F C 1.919 177.715 175.800 -0.008 0.000 1.059 29 F CA -1.477 56.535 58.000 0.019 0.000 0.953 29 F CB 1.717 40.726 39.000 0.014 0.000 1.227 29 F HN 0.634 nan 8.300 nan 0.000 0.478 30 T N -0.811 113.861 114.554 0.198 0.000 3.007 30 T HA -0.114 4.236 4.350 0.000 0.000 0.270 30 T C 1.577 176.298 174.700 0.035 0.000 1.107 30 T CA 1.787 63.933 62.100 0.076 0.000 1.118 30 T CB -0.369 68.539 68.868 0.068 0.000 0.889 30 T HN 0.558 nan 8.240 nan 0.000 0.506 31 S N 0.015 115.779 115.700 0.107 0.000 2.605 31 S HA 0.164 4.634 4.470 0.000 0.000 0.217 31 S C 0.064 174.747 174.600 0.139 0.000 0.958 31 S CA -0.604 57.661 58.200 0.108 0.000 0.919 31 S CB -0.063 63.204 63.200 0.112 0.000 0.780 31 S HN 0.341 nan 8.310 nan 0.000 0.507 32 D N 1.676 122.122 120.400 0.077 0.000 2.350 32 D HA 0.321 4.961 4.640 0.000 0.000 0.249 32 D C -1.015 175.238 176.300 -0.077 0.000 1.119 32 D CA 0.162 54.217 54.000 0.092 0.000 0.886 32 D CB 0.524 41.364 40.800 0.067 0.000 1.195 32 D HN 0.409 nan 8.370 nan 0.000 0.437 33 W N 1.918 123.254 121.300 0.059 0.000 2.736 33 W HA 0.424 5.084 4.660 0.000 0.000 0.335 33 W C -0.360 176.160 176.519 0.002 0.000 1.059 33 W CA -0.726 56.632 57.345 0.021 0.000 1.226 33 W CB 1.211 30.703 29.460 0.052 0.000 1.416 33 W HN 0.063 nan 8.180 nan 0.000 0.505 34 I N 3.884 124.507 120.570 0.087 0.000 2.378 34 I HA 0.255 4.425 4.170 0.000 0.000 0.291 34 I C 0.187 176.210 176.117 -0.156 0.000 0.992 34 I CA -1.012 60.267 61.300 -0.034 0.000 1.154 34 I CB 0.776 38.719 38.000 -0.094 0.000 1.315 34 I HN 0.440 nan 8.210 nan 0.000 0.448 35 H N 4.143 123.109 119.070 -0.174 0.000 2.595 35 H HA 0.390 4.946 4.556 0.000 0.000 0.346 35 H C -1.353 173.641 175.328 -0.557 0.000 1.181 35 H CA -0.299 55.645 56.048 -0.175 0.000 1.242 35 H CB 2.089 31.775 29.762 -0.127 0.000 1.652 35 H HN 0.480 nan 8.280 nan 0.000 0.548 36 W N 0.786 122.008 121.300 -0.131 0.000 2.781 36 W HA 0.442 5.102 4.660 0.000 0.000 0.333 36 W C -1.073 175.393 176.519 -0.087 0.000 1.047 36 W CA -0.488 56.800 57.345 -0.095 0.000 1.236 36 W CB 1.569 30.982 29.460 -0.078 0.000 1.394 36 W HN 0.128 nan 8.180 nan 0.000 0.466 37 V N 3.497 123.569 119.914 0.263 0.000 2.531 37 V HA 0.406 4.526 4.120 0.000 0.000 0.301 37 V C -0.208 176.080 176.094 0.323 0.000 1.034 37 V CA -1.482 60.993 62.300 0.292 0.000 0.865 37 V CB 1.600 33.640 31.823 0.361 0.000 0.995 37 V HN 0.433 nan 8.190 nan 0.000 0.424 38 K N 4.063 124.568 120.400 0.174 0.000 2.130 38 K HA 0.639 4.959 4.320 0.000 0.000 0.268 38 K C -0.696 175.891 176.600 -0.021 0.000 0.983 38 K CA -0.525 55.694 56.287 -0.114 0.000 0.893 38 K CB 1.445 33.843 32.500 -0.170 0.000 1.066 38 K HN 0.770 nan 8.250 nan 0.000 0.450 39 Q N 4.251 123.982 119.800 -0.114 0.000 2.350 39 Q HA 0.229 4.569 4.340 0.000 0.000 0.255 39 Q C -1.291 174.671 176.000 -0.062 0.000 0.951 39 Q CA -0.656 55.154 55.803 0.013 0.000 0.751 39 Q CB 1.220 30.057 28.738 0.165 0.000 1.296 39 Q HN 0.598 nan 8.270 nan 0.000 0.453 40 R N 3.412 123.888 120.500 -0.038 0.000 2.582 40 R HA 0.317 4.657 4.340 0.000 0.000 0.271 40 R C -2.123 174.093 176.300 -0.139 0.000 1.078 40 R CA -1.537 54.500 56.100 -0.104 0.000 1.127 40 R CB 0.331 30.559 30.300 -0.121 0.000 1.038 40 R HN 0.500 nan 8.270 nan 0.000 0.500 41 P HA -0.128 nan 4.420 nan 0.000 0.262 41 P C 0.475 177.666 177.300 -0.182 0.000 1.182 41 P CA 0.851 63.875 63.100 -0.126 0.000 0.761 41 P CB 0.478 32.122 31.700 -0.094 0.000 0.795 42 G N 1.595 110.371 108.800 -0.040 0.000 2.196 42 G HA2 -0.241 3.719 3.960 0.000 0.000 0.268 42 G HA3 -0.241 3.719 3.960 0.000 0.000 0.268 42 G C 0.158 175.204 174.900 0.242 0.000 0.975 42 G CA 0.346 45.481 45.100 0.058 0.000 0.648 42 G HN 0.782 nan 8.290 nan 0.000 0.538 43 H N -0.475 118.609 119.070 0.023 0.000 2.713 43 H HA 0.567 5.123 4.556 0.000 0.000 0.340 43 H C 1.150 176.495 175.328 0.028 0.000 1.271 43 H CA -0.982 55.081 56.048 0.026 0.000 1.306 43 H CB 1.289 31.068 29.762 0.028 0.000 1.839 43 H HN 0.294 nan 8.280 nan 0.000 0.627 44 G N 0.025 108.922 108.800 0.161 0.000 2.553 44 G HA2 0.339 4.299 3.960 0.000 0.000 0.278 44 G HA3 0.339 4.299 3.960 0.000 0.000 0.278 44 G C -0.470 174.501 174.900 0.118 0.000 1.349 44 G CA -0.696 44.465 45.100 0.101 0.000 1.037 44 G HN 0.345 nan 8.290 nan 0.000 0.508 45 L N -0.061 121.229 121.223 0.113 0.000 2.305 45 L HA 0.401 4.741 4.340 0.000 0.000 0.281 45 L C 0.313 177.304 176.870 0.201 0.000 1.085 45 L CA -0.176 54.761 54.840 0.161 0.000 0.813 45 L CB 1.238 43.398 42.059 0.170 0.000 1.157 45 L HN 0.551 nan 8.230 nan 0.000 0.436 46 E N 2.794 123.127 120.200 0.222 0.000 2.216 46 E HA 0.129 4.479 4.350 0.000 0.000 0.260 46 E C -1.457 175.335 176.600 0.320 0.000 0.880 46 E CA -0.818 55.728 56.400 0.245 0.000 0.765 46 E CB 1.152 30.959 29.700 0.178 0.000 1.174 46 E HN 0.493 nan 8.360 nan 0.000 0.417 47 W N 6.658 128.069 121.300 0.185 0.000 2.308 47 W HA 0.166 4.826 4.660 0.000 0.000 0.324 47 W C -0.008 176.641 176.519 0.217 0.000 1.387 47 W CA 0.076 57.546 57.345 0.208 0.000 1.250 47 W CB 0.470 30.059 29.460 0.215 0.000 1.257 47 W HN 0.662 nan 8.180 nan 0.000 0.554 48 I N 4.537 124.877 120.570 -0.384 0.000 2.810 48 I HA 0.376 4.546 4.170 0.000 0.000 0.262 48 I C 1.391 177.045 176.117 -0.772 0.000 1.131 48 I CA 0.675 61.785 61.300 -0.316 0.000 1.453 48 I CB -0.361 37.619 38.000 -0.033 0.000 1.161 48 I HN 0.543 nan 8.210 nan 0.000 0.444 49 G N 0.917 108.903 108.800 -1.357 0.000 2.322 49 G HA2 0.374 4.335 3.960 0.000 0.000 0.295 49 G HA3 0.374 4.335 3.960 0.000 0.000 0.295 49 G C -1.869 172.646 174.900 -0.641 0.000 1.369 49 G CA -0.560 43.780 45.100 -1.266 0.000 0.821 49 G HN 0.180 nan 8.290 nan 0.000 0.536 50 E N -1.343 118.705 120.200 -0.253 0.000 2.433 50 E HA 0.817 5.167 4.350 0.000 0.000 0.273 50 E C -1.618 175.021 176.600 0.065 0.000 0.950 50 E CA -1.101 55.270 56.400 -0.048 0.000 0.796 50 E CB 2.971 32.690 29.700 0.032 0.000 1.330 50 E HN 0.924 nan 8.360 nan 0.000 0.455 51 I N 1.051 121.725 120.570 0.174 0.000 2.787 51 I HA 0.419 4.589 4.170 0.000 0.000 0.294 51 I C -1.841 174.206 176.117 -0.116 0.000 1.365 51 I CA -0.983 60.376 61.300 0.098 0.000 1.029 51 I CB 2.043 40.078 38.000 0.057 0.000 1.313 51 I HN 0.770 nan 8.210 nan 0.000 0.431 52 I N 9.065 129.320 120.570 -0.526 0.000 2.330 52 I HA 0.469 4.639 4.170 0.000 0.000 0.286 52 I C -2.023 173.857 176.117 -0.395 0.000 1.025 52 I CA -2.279 58.453 61.300 -0.946 0.000 1.197 52 I CB 1.828 38.756 38.000 -1.787 0.000 1.358 52 I HN 0.463 nan 8.210 nan 0.000 0.467 53 P HA -0.184 nan 4.420 nan 0.000 0.215 53 P C 1.636 178.881 177.300 -0.092 0.000 1.153 53 P CA 1.541 64.571 63.100 -0.117 0.000 0.853 53 P CB 0.133 31.784 31.700 -0.082 0.000 0.788 54 S N -2.770 112.867 115.700 -0.105 0.000 2.440 54 S HA -0.202 4.268 4.470 0.000 0.000 0.238 54 S C 1.839 176.451 174.600 0.021 0.000 1.010 54 S CA 1.047 59.224 58.200 -0.039 0.000 0.972 54 S CB -1.136 62.047 63.200 -0.029 0.000 0.774 54 S HN 0.173 nan 8.310 nan 0.000 0.501 55 Y N 0.795 121.007 120.300 -0.146 0.000 2.585 55 Y HA 0.436 4.986 4.550 0.000 0.000 0.272 55 Y C 1.664 177.517 175.900 -0.079 0.000 1.119 55 Y CA 0.332 58.373 58.100 -0.099 0.000 1.255 55 Y CB 0.642 39.040 38.460 -0.104 0.000 1.284 55 Y HN 0.353 nan 8.280 nan 0.000 0.499 56 G N 1.429 110.220 108.800 -0.016 0.000 2.141 56 G HA2 -0.290 3.670 3.960 0.000 0.000 0.231 56 G HA3 -0.290 3.670 3.960 0.000 0.000 0.231 56 G C 0.319 175.244 174.900 0.042 0.000 0.984 56 G CA 0.158 45.240 45.100 -0.029 0.000 0.660 56 G HN 0.396 nan 8.290 nan 0.000 0.525 57 R N 0.456 121.034 120.500 0.129 0.000 2.404 57 R HA 0.728 5.068 4.340 0.000 0.000 0.291 57 R C 0.155 176.542 176.300 0.145 0.000 1.025 57 R CA 0.330 56.541 56.100 0.184 0.000 0.991 57 R CB 0.834 31.313 30.300 0.298 0.000 1.053 57 R HN 0.712 nan 8.270 nan 0.000 0.479 58 A N 3.627 126.530 122.820 0.139 0.000 2.413 58 A HA 0.545 4.865 4.320 0.000 0.000 0.307 58 A C -1.394 176.161 177.584 -0.047 0.000 1.087 58 A CA -0.981 51.068 52.037 0.020 0.000 0.750 58 A CB 1.605 20.539 19.000 -0.110 0.000 1.296 58 A HN 0.809 nan 8.150 nan 0.000 0.423 59 N N -0.116 118.472 118.700 -0.187 0.000 2.240 59 N HA 0.649 5.389 4.740 0.000 0.000 0.302 59 N C -1.848 173.424 175.510 -0.395 0.000 1.106 59 N CA -0.018 52.990 53.050 -0.070 0.000 0.778 59 N CB 1.651 40.246 38.487 0.180 0.000 1.431 59 N HN 0.570 nan 8.380 nan 0.000 0.479 60 Y N -0.473 119.923 120.300 0.161 0.000 2.536 60 Y HA 0.289 4.839 4.550 0.000 0.000 0.347 60 Y C 0.575 176.596 175.900 0.201 0.000 1.000 60 Y CA -1.109 57.021 58.100 0.051 0.000 1.051 60 Y CB 1.047 39.518 38.460 0.017 0.000 1.259 60 Y HN 0.404 nan 8.280 nan 0.000 0.468 61 N N 2.064 120.946 118.700 0.303 0.000 2.411 61 N HA -0.052 4.688 4.740 0.000 0.000 0.265 61 N C 0.409 176.090 175.510 0.286 0.000 1.266 61 N CA 0.589 53.897 53.050 0.429 0.000 0.889 61 N CB 0.643 39.350 38.487 0.366 0.000 1.069 61 N HN 0.834 nan 8.380 nan 0.000 0.476 62 E N 2.700 123.052 120.200 0.253 0.000 2.230 62 E HA -0.047 4.303 4.350 0.000 0.000 0.192 62 E C 0.898 177.579 176.600 0.135 0.000 0.987 62 E CA 0.443 56.946 56.400 0.171 0.000 0.841 62 E CB 0.259 30.046 29.700 0.144 0.000 0.783 62 E HN 0.518 nan 8.360 nan 0.000 0.481 63 K N 0.989 121.477 120.400 0.147 0.000 2.362 63 K HA -0.012 4.308 4.320 0.000 0.000 0.200 63 K C 1.333 177.997 176.600 0.106 0.000 1.046 63 K CA 0.588 56.945 56.287 0.117 0.000 0.952 63 K CB -0.194 32.380 32.500 0.123 0.000 0.753 63 K HN 0.351 nan 8.250 nan 0.000 0.466 64 I N -1.976 118.664 120.570 0.117 0.000 2.846 64 I HA 0.303 4.473 4.170 0.000 0.000 0.307 64 I C -0.173 175.989 176.117 0.076 0.000 1.053 64 I CA -1.398 59.961 61.300 0.098 0.000 1.050 64 I CB 1.557 39.625 38.000 0.113 0.000 1.239 64 I HN -0.327 nan 8.210 nan 0.000 0.439 65 Q N 3.647 123.482 119.800 0.058 0.000 2.286 65 Q HA 0.026 4.366 4.340 0.000 0.000 0.290 65 Q C -0.429 175.584 176.000 0.021 0.000 1.049 65 Q CA 0.625 56.449 55.803 0.034 0.000 0.923 65 Q CB 0.561 29.317 28.738 0.030 0.000 1.183 65 Q HN 0.646 nan 8.270 nan 0.000 0.383 66 K N 4.313 124.705 120.400 -0.013 0.000 2.315 66 K HA 0.022 4.342 4.320 0.000 0.000 0.291 66 K C 0.001 176.554 176.600 -0.078 0.000 1.074 66 K CA -0.055 56.193 56.287 -0.065 0.000 0.936 66 K CB 0.369 32.778 32.500 -0.151 0.000 1.049 66 K HN 0.448 nan 8.250 nan 0.000 0.471 67 K N 1.769 122.136 120.400 -0.054 0.000 2.367 67 K HA 0.154 4.474 4.320 0.000 0.000 0.195 67 K C 0.249 176.789 176.600 -0.100 0.000 1.060 67 K CA 0.124 56.376 56.287 -0.059 0.000 1.022 67 K CB 1.054 33.543 32.500 -0.017 0.000 0.894 67 K HN 0.590 nan 8.250 nan 0.000 0.540 68 A N 0.701 123.458 122.820 -0.104 0.000 2.288 68 A HA 0.712 5.032 4.320 0.000 0.000 0.328 68 A C -0.634 176.872 177.584 -0.129 0.000 1.123 68 A CA -0.245 51.723 52.037 -0.115 0.000 0.861 68 A CB 1.147 20.093 19.000 -0.089 0.000 1.272 68 A HN 0.012 nan 8.150 nan 0.000 0.490 69 T N 1.228 115.749 114.554 -0.054 0.000 3.109 69 T HA 0.466 4.816 4.350 0.000 0.000 0.311 69 T C -0.869 173.870 174.700 0.064 0.000 1.011 69 T CA -0.226 61.890 62.100 0.026 0.000 1.026 69 T CB 0.511 69.344 68.868 -0.060 0.000 1.047 69 T HN 0.499 nan 8.240 nan 0.000 0.448 70 L N 3.382 124.721 121.223 0.193 0.000 2.334 70 L HA 0.861 5.201 4.340 0.000 0.000 0.275 70 L C 0.639 177.567 176.870 0.097 0.000 1.036 70 L CA -0.793 54.085 54.840 0.064 0.000 0.807 70 L CB 1.649 43.723 42.059 0.024 0.000 1.231 70 L HN 0.785 nan 8.230 nan 0.000 0.438 71 T N -0.804 113.822 114.554 0.121 0.000 2.843 71 T HA 0.872 5.222 4.350 0.000 0.000 0.302 71 T C -0.981 173.863 174.700 0.240 0.000 1.232 71 T CA -0.824 61.358 62.100 0.138 0.000 1.009 71 T CB 2.259 71.180 68.868 0.088 0.000 1.254 71 T HN 0.822 nan 8.240 nan 0.000 0.504 72 A N 0.751 123.690 122.820 0.198 0.000 2.520 72 A HA 0.706 5.027 4.320 0.000 0.000 0.298 72 A C -1.648 176.046 177.584 0.183 0.000 1.051 72 A CA -0.714 51.454 52.037 0.218 0.000 0.690 72 A CB 1.828 20.885 19.000 0.095 0.000 1.281 72 A HN 0.914 nan 8.150 nan 0.000 0.402 73 D N 2.018 122.561 120.400 0.238 0.000 2.441 73 D HA 0.216 4.856 4.640 0.000 0.000 0.231 73 D C 0.935 177.287 176.300 0.086 0.000 1.073 73 D CA -0.354 53.745 54.000 0.164 0.000 0.850 73 D CB 1.231 42.185 40.800 0.258 0.000 1.062 73 D HN 0.650 nan 8.370 nan 0.000 0.524 74 K N 1.375 121.799 120.400 0.039 0.000 2.057 74 K HA -0.164 4.156 4.320 0.000 0.000 0.207 74 K C 1.680 178.286 176.600 0.010 0.000 1.049 74 K CA 1.408 57.702 56.287 0.012 0.000 0.931 74 K CB -0.266 32.231 32.500 -0.004 0.000 0.714 74 K HN 0.263 nan 8.250 nan 0.000 0.440 75 S N 1.507 117.216 115.700 0.016 0.000 2.370 75 S HA -0.168 4.302 4.470 0.000 0.000 0.226 75 S C 2.141 176.751 174.600 0.015 0.000 1.033 75 S CA 1.410 59.617 58.200 0.012 0.000 1.011 75 S CB -0.611 62.596 63.200 0.011 0.000 0.852 75 S HN 0.526 nan 8.310 nan 0.000 0.457 76 S N -0.117 115.605 115.700 0.036 0.000 2.556 76 S HA 0.337 4.807 4.470 0.000 0.000 0.216 76 S C 0.676 175.284 174.600 0.013 0.000 0.970 76 S CA 0.262 58.484 58.200 0.037 0.000 0.912 76 S CB -0.363 62.886 63.200 0.082 0.000 0.790 76 S HN 0.440 nan 8.310 nan 0.000 0.504 77 S N 1.017 116.719 115.700 0.004 0.000 3.641 77 S HA -0.124 4.346 4.470 0.000 0.000 0.346 77 S C -0.076 174.492 174.600 -0.053 0.000 1.074 77 S CA 1.013 59.197 58.200 -0.026 0.000 1.026 77 S CB -2.054 61.121 63.200 -0.042 0.000 0.908 77 S HN 0.801 nan 8.310 nan 0.000 0.479 78 T N 1.520 116.045 114.554 -0.048 0.000 2.807 78 T HA 0.710 5.060 4.350 0.000 0.000 0.279 78 T C -0.011 174.504 174.700 -0.308 0.000 0.993 78 T CA 0.081 62.052 62.100 -0.215 0.000 0.970 78 T CB 1.851 70.547 68.868 -0.286 0.000 0.950 78 T HN 0.494 nan 8.240 nan 0.000 0.441 79 A N 2.989 125.592 122.820 -0.361 0.000 2.317 79 A HA 0.863 5.183 4.320 0.000 0.000 0.327 79 A C -1.100 176.309 177.584 -0.291 0.000 1.178 79 A CA -0.609 51.349 52.037 -0.132 0.000 0.817 79 A CB 0.325 19.379 19.000 0.091 0.000 1.189 79 A HN 0.702 nan 8.150 nan 0.000 0.489 80 F N 0.973 121.018 119.950 0.159 0.000 2.532 80 F HA 0.642 5.169 4.527 0.000 0.000 0.321 80 F C 0.118 175.777 175.800 -0.235 0.000 1.089 80 F CA -0.613 57.389 58.000 0.004 0.000 0.926 80 F CB 2.309 41.287 39.000 -0.037 0.000 1.168 80 F HN 0.538 nan 8.300 nan 0.000 0.459 81 M N 3.387 122.743 119.600 -0.406 0.000 2.085 81 M HA 0.419 4.899 4.480 0.000 0.000 0.309 81 M C -1.332 174.730 176.300 -0.397 0.000 0.947 81 M CA -0.769 54.124 55.300 -0.678 0.000 0.918 81 M CB 1.337 33.001 32.600 -1.559 0.000 1.504 81 M HN 0.678 nan 8.290 nan 0.000 0.420 82 Q N 5.068 124.724 119.800 -0.241 0.000 2.377 82 Q HA 0.470 4.811 4.340 0.000 0.000 0.249 82 Q C -1.867 174.015 176.000 -0.197 0.000 1.005 82 Q CA 0.017 55.711 55.803 -0.182 0.000 0.912 82 Q CB 0.644 29.309 28.738 -0.121 0.000 1.223 82 Q HN 0.843 nan 8.270 nan 0.000 0.459 83 L N 3.330 124.421 121.223 -0.221 0.000 2.264 83 L HA 0.532 4.872 4.340 0.000 0.000 0.289 83 L C -0.120 176.668 176.870 -0.136 0.000 1.044 83 L CA -0.632 54.087 54.840 -0.202 0.000 0.807 83 L CB 1.198 43.088 42.059 -0.282 0.000 1.192 83 L HN 0.719 nan 8.230 nan 0.000 0.425 84 S N 0.347 115.985 115.700 -0.104 0.000 2.566 84 S HA 0.528 4.998 4.470 0.000 0.000 0.298 84 S C 0.098 174.665 174.600 -0.054 0.000 1.083 84 S CA -0.699 57.456 58.200 -0.076 0.000 0.978 84 S CB 1.841 64.997 63.200 -0.074 0.000 1.073 84 S HN 0.575 nan 8.310 nan 0.000 0.491 85 S N 0.725 116.401 115.700 -0.040 0.000 3.628 85 S HA -0.117 4.353 4.470 0.000 0.000 0.373 85 S C 0.206 174.797 174.600 -0.015 0.000 0.968 85 S CA 0.341 58.526 58.200 -0.025 0.000 1.215 85 S CB -2.068 61.118 63.200 -0.023 0.000 0.912 85 S HN 0.670 nan 8.310 nan 0.000 0.495 86 L N 0.878 122.092 121.223 -0.014 0.000 2.466 86 L HA 0.574 4.914 4.340 0.000 0.000 0.257 86 L C 1.232 178.113 176.870 0.019 0.000 1.189 86 L CA 0.022 54.864 54.840 0.002 0.000 0.813 86 L CB 0.561 42.618 42.059 -0.003 0.000 1.118 86 L HN 0.585 nan 8.230 nan 0.000 0.471 87 T N -3.929 110.646 114.554 0.034 0.000 2.669 87 T HA 0.198 4.548 4.350 0.000 0.000 0.283 87 T C 0.815 175.547 174.700 0.054 0.000 1.019 87 T CA -0.015 62.109 62.100 0.040 0.000 1.039 87 T CB 1.167 70.057 68.868 0.037 0.000 1.374 87 T HN 0.573 nan 8.240 nan 0.000 0.523 88 S N -0.198 115.535 115.700 0.056 0.000 2.447 88 S HA -0.136 4.334 4.470 0.000 0.000 0.233 88 S C 1.667 176.306 174.600 0.065 0.000 1.006 88 S CA 1.211 59.450 58.200 0.064 0.000 0.957 88 S CB -0.966 62.270 63.200 0.061 0.000 0.773 88 S HN 0.911 nan 8.310 nan 0.000 0.507 89 E N 1.413 121.651 120.200 0.063 0.000 2.268 89 E HA -0.160 4.190 4.350 0.000 0.000 0.195 89 E C 0.719 177.370 176.600 0.085 0.000 0.995 89 E CA 1.206 57.646 56.400 0.067 0.000 0.836 89 E CB -0.387 29.352 29.700 0.064 0.000 0.763 89 E HN 0.486 nan 8.360 nan 0.000 0.491 90 D N 1.021 121.481 120.400 0.101 0.000 2.340 90 D HA 0.042 4.682 4.640 0.000 0.000 0.220 90 D C -0.133 176.291 176.300 0.206 0.000 1.039 90 D CA 0.225 54.322 54.000 0.162 0.000 0.866 90 D CB 0.350 41.226 40.800 0.126 0.000 0.913 90 D HN 0.007 nan 8.370 nan 0.000 0.523 91 S N 0.777 116.553 115.700 0.126 0.000 2.465 91 S HA 0.491 4.961 4.470 0.000 0.000 0.280 91 S C 0.273 174.910 174.600 0.062 0.000 1.232 91 S CA -0.346 57.920 58.200 0.111 0.000 1.066 91 S CB 1.077 64.322 63.200 0.075 0.000 0.929 91 S HN 0.351 nan 8.310 nan 0.000 0.494 92 A N 3.162 126.024 122.820 0.070 0.000 2.456 92 A HA 0.568 4.888 4.320 0.000 0.000 0.294 92 A C -1.286 176.223 177.584 -0.125 0.000 1.057 92 A CA -0.767 51.207 52.037 -0.105 0.000 0.623 92 A CB 0.444 19.278 19.000 -0.277 0.000 1.338 92 A HN 0.486 nan 8.150 nan 0.000 0.464 93 V N 0.818 120.598 119.914 -0.224 0.000 2.461 93 V HA 0.417 4.537 4.120 0.000 0.000 0.275 93 V C -1.087 174.795 176.094 -0.354 0.000 1.047 93 V CA 0.219 62.374 62.300 -0.242 0.000 0.955 93 V CB 0.382 31.998 31.823 -0.345 0.000 0.988 93 V HN 0.629 nan 8.190 nan 0.000 0.471 94 Y N 4.361 124.573 120.300 -0.147 0.000 2.356 94 Y HA 0.550 5.100 4.550 0.000 0.000 0.334 94 Y C -0.224 175.691 175.900 0.026 0.000 0.958 94 Y CA -0.542 57.580 58.100 0.036 0.000 1.196 94 Y CB 1.084 39.625 38.460 0.135 0.000 1.137 94 Y HN 0.535 nan 8.280 nan 0.000 0.485 95 Y N 2.002 122.481 120.300 0.299 0.000 2.376 95 Y HA 0.540 5.090 4.550 0.000 0.000 0.325 95 Y C 0.525 176.396 175.900 -0.049 0.000 1.199 95 Y CA -1.096 57.117 58.100 0.189 0.000 1.206 95 Y CB 1.057 39.716 38.460 0.331 0.000 1.229 95 Y HN 0.635 nan 8.280 nan 0.000 0.480 96 c N 0.313 118.778 118.600 -0.225 0.000 2.614 96 c HA 1.036 5.606 4.570 0.000 0.000 0.320 96 c C -0.236 173.525 174.090 -0.549 0.000 1.200 96 c CA -0.896 54.893 56.329 -0.900 0.000 1.700 96 c CB 0.596 42.177 42.510 -1.547 0.000 2.275 96 c HN 1.049 nan 8.230 nan 0.000 0.492 97 A N 1.826 124.255 122.820 -0.652 0.000 2.593 97 A HA 0.916 5.236 4.320 0.000 0.000 0.290 97 A C -1.082 176.309 177.584 -0.322 0.000 1.126 97 A CA -0.723 50.949 52.037 -0.609 0.000 0.695 97 A CB 1.431 19.635 19.000 -1.328 0.000 1.290 97 A HN 1.109 nan 8.150 nan 0.000 0.414 98 R N 0.998 121.394 120.500 -0.173 0.000 2.445 98 R HA 0.544 4.884 4.340 0.000 0.000 0.308 98 R C -1.211 175.162 176.300 0.122 0.000 0.961 98 R CA -0.234 55.874 56.100 0.014 0.000 0.862 98 R CB 1.307 31.613 30.300 0.010 0.000 1.144 98 R HN 0.778 nan 8.270 nan 0.000 0.447 99 E N 4.208 124.546 120.200 0.230 0.000 2.218 99 E HA 0.208 4.558 4.350 0.000 0.000 0.263 99 E C -0.422 176.263 176.600 0.141 0.000 0.879 99 E CA -0.694 55.791 56.400 0.142 0.000 0.762 99 E CB 1.140 30.975 29.700 0.226 0.000 1.166 99 E HN 0.553 nan 8.360 nan 0.000 0.415 100 R N 2.227 122.718 120.500 -0.016 0.000 2.541 100 R HA 0.109 4.449 4.340 0.000 0.000 0.245 100 R C 0.981 177.305 176.300 0.039 0.000 1.154 100 R CA 0.621 56.751 56.100 0.050 0.000 1.179 100 R CB -0.557 29.745 30.300 0.002 0.000 1.189 100 R HN 0.855 nan 8.270 nan 0.000 0.526 101 G N 1.976 110.837 108.800 0.101 0.000 2.168 101 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 101 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 101 G C 0.083 174.918 174.900 -0.108 0.000 0.977 101 G CA 0.691 45.834 45.100 0.072 0.000 0.659 101 G HN 0.518 nan 8.290 nan 0.000 0.533 102 D N -1.180 119.078 120.400 -0.238 0.000 2.501 102 D HA 0.444 5.084 4.640 0.000 0.000 0.226 102 D C 1.663 177.774 176.300 -0.315 0.000 1.198 102 D CA 0.232 54.079 54.000 -0.254 0.000 0.830 102 D CB -0.286 40.381 40.800 -0.222 0.000 1.014 102 D HN 1.406 nan 8.370 nan 0.000 0.496 103 G N 0.038 108.619 108.800 -0.365 0.000 2.225 103 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 103 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 103 G C -0.003 174.624 174.900 -0.456 0.000 0.988 103 G CA 0.490 45.371 45.100 -0.365 0.000 0.625 103 G HN 0.582 nan 8.290 nan 0.000 0.527 104 Y N -1.138 118.935 120.300 -0.378 0.000 2.524 104 Y HA 0.770 5.321 4.550 0.000 0.000 0.344 104 Y C -0.130 175.534 175.900 -0.394 0.000 1.012 104 Y CA -3.268 54.557 58.100 -0.458 0.000 1.068 104 Y CB 0.865 39.198 38.460 -0.212 0.000 1.249 104 Y HN 0.007 nan 8.280 nan 0.000 0.468 105 F N 2.040 122.012 119.950 0.036 0.000 2.423 105 F HA 0.500 5.027 4.527 0.000 0.000 0.356 105 F C 1.232 177.099 175.800 0.112 0.000 1.170 105 F CA -0.406 57.511 58.000 -0.139 0.000 1.163 105 F CB 1.026 39.725 39.000 -0.500 0.000 1.318 105 F HN 0.907 nan 8.300 nan 0.000 0.569 106 A N 2.866 125.872 122.820 0.310 0.000 1.933 106 A HA 0.038 4.358 4.320 0.000 0.000 0.218 106 A C 0.652 178.399 177.584 0.272 0.000 1.175 106 A CA 1.097 53.340 52.037 0.344 0.000 0.628 106 A CB 0.040 19.219 19.000 0.299 0.000 0.814 106 A HN 0.484 nan 8.150 nan 0.000 0.444 107 V N -2.131 117.894 119.914 0.184 0.000 2.971 107 V HA 0.610 4.730 4.120 0.000 0.000 0.309 107 V C -2.133 174.015 176.094 0.091 0.000 1.130 107 V CA -1.063 61.359 62.300 0.204 0.000 0.964 107 V CB 1.830 33.732 31.823 0.132 0.000 1.029 107 V HN 0.473 nan 8.190 nan 0.000 0.427 108 W N 2.755 124.053 121.300 -0.004 0.000 2.799 108 W HA 0.810 5.470 4.660 0.000 0.000 0.349 108 W C 0.618 177.130 176.519 -0.012 0.000 1.100 108 W CA -0.183 57.133 57.345 -0.050 0.000 1.174 108 W CB 1.599 30.991 29.460 -0.114 0.000 1.427 108 W HN 0.862 nan 8.180 nan 0.000 0.547 109 G N 0.103 109.049 108.800 0.243 0.000 2.621 109 G HA2 0.446 4.406 3.960 0.000 0.000 0.271 109 G HA3 0.446 4.406 3.960 0.000 0.000 0.271 109 G C 0.495 175.560 174.900 0.276 0.000 1.236 109 G CA -0.080 45.120 45.100 0.167 0.000 0.958 109 G HN 0.703 nan 8.290 nan 0.000 0.512 110 A N -1.400 121.523 122.820 0.173 0.000 2.169 110 A HA 0.545 4.865 4.320 0.000 0.000 0.212 110 A C 1.460 179.117 177.584 0.122 0.000 1.153 110 A CA 1.371 53.506 52.037 0.163 0.000 0.756 110 A CB -0.872 18.170 19.000 0.070 0.000 0.813 110 A HN 2.546 nan 8.150 nan 0.000 0.471 111 G N -2.013 106.823 108.800 0.060 0.000 2.705 111 G HA2 0.036 3.996 3.960 0.000 0.000 0.686 111 G HA3 0.036 3.996 3.960 0.000 0.000 0.686 111 G C -0.432 174.389 174.900 -0.131 0.000 1.285 111 G CA -0.315 44.641 45.100 -0.241 0.000 0.800 111 G HN 0.644 nan 8.290 nan 0.000 0.611 112 T N 1.840 116.345 114.554 -0.081 0.000 2.809 112 T HA 0.603 4.953 4.350 0.000 0.000 0.284 112 T C 0.391 175.091 174.700 -0.001 0.000 0.992 112 T CA -0.060 62.034 62.100 -0.010 0.000 0.957 112 T CB 1.378 70.284 68.868 0.064 0.000 0.942 112 T HN 0.771 nan 8.240 nan 0.000 0.439 113 T N 3.631 118.159 114.554 -0.043 0.000 2.727 113 T HA 0.322 4.672 4.350 0.000 0.000 0.295 113 T C 0.242 174.943 174.700 0.002 0.000 0.915 113 T CA -0.291 61.787 62.100 -0.035 0.000 1.066 113 T CB 0.168 68.986 68.868 -0.084 0.000 0.891 113 T HN 0.292 nan 8.240 nan 0.000 0.516 114 V N 4.849 124.815 119.914 0.087 0.000 2.394 114 V HA 0.414 4.534 4.120 0.000 0.000 0.282 114 V C 0.411 176.539 176.094 0.057 0.000 1.031 114 V CA -0.604 61.742 62.300 0.076 0.000 0.881 114 V CB 1.687 33.588 31.823 0.129 0.000 0.982 114 V HN 0.896 nan 8.190 nan 0.000 0.451 115 T N 4.479 119.037 114.554 0.007 0.000 2.809 115 T HA 0.469 4.820 4.350 0.000 0.000 0.284 115 T C -0.383 174.345 174.700 0.048 0.000 0.992 115 T CA -0.381 61.725 62.100 0.011 0.000 0.957 115 T CB 1.558 70.377 68.868 -0.081 0.000 0.942 115 T HN 0.302 nan 8.240 nan 0.000 0.439 116 V N 3.447 123.408 119.914 0.079 0.000 2.318 116 V HA 0.717 4.837 4.120 0.000 0.000 0.271 116 V C 0.152 176.319 176.094 0.122 0.000 1.030 116 V CA -0.254 62.096 62.300 0.083 0.000 0.844 116 V CB 0.831 32.695 31.823 0.068 0.000 1.015 116 V HN 0.934 nan 8.190 nan 0.000 0.460 117 S N 2.910 118.700 115.700 0.151 0.000 2.565 117 S HA 0.418 4.888 4.470 0.000 0.000 0.269 117 S C 0.721 175.409 174.600 0.145 0.000 1.153 117 S CA -0.154 58.158 58.200 0.186 0.000 0.835 117 S CB 2.345 65.773 63.200 0.380 0.000 1.122 117 S HN 0.511 nan 8.310 nan 0.000 0.462 118 S N 1.387 117.139 115.700 0.087 0.000 2.478 118 S HA 0.319 4.789 4.470 0.000 0.000 0.222 118 S C 1.093 175.714 174.600 0.036 0.000 1.008 118 S CA 0.460 58.690 58.200 0.050 0.000 0.928 118 S CB -0.353 62.856 63.200 0.016 0.000 0.781 118 S HN 1.009 nan 8.310 nan 0.000 0.518 119 A N 1.917 124.733 122.820 -0.007 0.000 2.521 119 A HA 0.292 4.612 4.320 0.000 0.000 0.237 119 A C 0.337 177.944 177.584 0.038 0.000 1.087 119 A CA 0.269 52.225 52.037 -0.134 0.000 0.777 119 A CB 0.040 18.667 19.000 -0.621 0.000 1.035 119 A HN 0.244 nan 8.150 nan 0.000 0.510 120 K N -0.286 120.117 120.400 0.005 0.000 2.118 120 K HA 0.494 4.814 4.320 0.000 0.000 0.254 120 K C -0.130 176.623 176.600 0.255 0.000 0.961 120 K CA -0.164 56.194 56.287 0.118 0.000 0.876 120 K CB 0.990 33.525 32.500 0.058 0.000 1.077 120 K HN 0.651 nan 8.250 nan 0.000 0.440 121 T N 2.219 116.933 114.554 0.265 0.000 2.940 121 T HA 0.211 4.561 4.350 0.000 0.000 0.309 121 T C -0.588 174.269 174.700 0.262 0.000 1.056 121 T CA 0.157 62.446 62.100 0.316 0.000 1.137 121 T CB 0.331 69.324 68.868 0.208 0.000 0.976 121 T HN 0.564 nan 8.240 nan 0.000 0.547 122 T N 5.279 120.024 114.554 0.318 0.000 3.170 122 T HA 0.366 4.716 4.350 0.000 0.000 0.315 122 T C -2.662 172.124 174.700 0.143 0.000 0.967 122 T CA -1.050 61.172 62.100 0.203 0.000 1.024 122 T CB 1.750 70.716 68.868 0.165 0.000 1.018 122 T HN 0.352 nan 8.240 nan 0.000 0.449 123 P HA 0.245 nan 4.420 nan 0.000 0.270 123 P C -2.706 174.561 177.300 -0.055 0.000 1.223 123 P CA -1.264 61.839 63.100 0.005 0.000 0.785 123 P CB -0.094 31.642 31.700 0.059 0.000 0.923 124 P HA 0.166 nan 4.420 nan 0.000 0.279 124 P C -0.653 176.582 177.300 -0.108 0.000 1.252 124 P CA -0.348 62.719 63.100 -0.056 0.000 0.811 124 P CB 0.779 32.376 31.700 -0.173 0.000 1.035 125 S N 0.475 116.090 115.700 -0.142 0.000 2.429 125 S HA 0.351 4.821 4.470 0.000 0.000 0.302 125 S C -0.051 174.183 174.600 -0.610 0.000 1.115 125 S CA -0.584 57.394 58.200 -0.369 0.000 1.095 125 S CB 0.574 63.560 63.200 -0.355 0.000 0.987 125 S HN 0.183 nan 8.310 nan 0.000 0.474 126 V N 5.001 124.573 119.914 -0.570 0.000 2.370 126 V HA 0.433 4.553 4.120 0.000 0.000 0.279 126 V C -1.170 174.649 176.094 -0.457 0.000 1.029 126 V CA -0.589 61.453 62.300 -0.429 0.000 0.870 126 V CB 0.091 31.780 31.823 -0.224 0.000 0.984 126 V HN 0.742 nan 8.190 nan 0.000 0.451 127 Y N 5.154 125.475 120.300 0.035 0.000 2.446 127 Y HA 0.610 5.160 4.550 0.000 0.000 0.345 127 Y C -2.359 173.578 175.900 0.062 0.000 0.984 127 Y CA -3.238 54.889 58.100 0.046 0.000 1.058 127 Y CB 1.629 40.117 38.460 0.047 0.000 1.220 127 Y HN 0.441 nan 8.280 nan 0.000 0.455 128 P HA 0.343 nan 4.420 nan 0.000 0.274 128 P C -0.945 176.458 177.300 0.172 0.000 1.246 128 P CA -0.330 62.883 63.100 0.188 0.000 0.795 128 P CB 0.840 32.645 31.700 0.176 0.000 1.006 129 L N 0.781 122.095 121.223 0.153 0.000 2.492 129 L HA 0.599 4.939 4.340 0.000 0.000 0.258 129 L C -0.333 176.576 176.870 0.065 0.000 1.028 129 L CA -0.554 54.350 54.840 0.108 0.000 0.900 129 L CB 1.095 43.219 42.059 0.108 0.000 1.191 129 L HN 0.346 nan 8.230 nan 0.000 0.459 130 A N 3.104 125.977 122.820 0.088 0.000 2.340 130 A HA 0.934 5.254 4.320 0.000 0.000 0.331 130 A C -2.446 175.191 177.584 0.088 0.000 1.140 130 A CA -1.454 50.641 52.037 0.097 0.000 0.801 130 A CB 0.682 19.831 19.000 0.248 0.000 1.234 130 A HN 0.373 nan 8.150 nan 0.000 0.469 131 P HA 0.248 nan 4.420 nan 0.000 0.267 131 P C 0.607 177.962 177.300 0.091 0.000 1.201 131 P CA 0.338 63.482 63.100 0.073 0.000 0.775 131 P CB 0.469 32.220 31.700 0.084 0.000 0.854 132 G N 0.073 108.910 108.800 0.062 0.000 2.599 132 G HA2 0.136 4.096 3.960 0.000 0.000 0.264 132 G HA3 0.136 4.096 3.960 0.000 0.000 0.264 132 G C 1.155 176.090 174.900 0.059 0.000 1.200 132 G CA -0.183 44.950 45.100 0.054 0.000 0.896 132 G HN 0.461 nan 8.290 nan 0.000 0.536 133 S N -0.326 115.403 115.700 0.048 0.000 2.447 133 S HA -0.022 4.448 4.470 0.000 0.000 0.233 133 S C 2.231 176.853 174.600 0.036 0.000 1.006 133 S CA 1.533 59.759 58.200 0.043 0.000 0.957 133 S CB -0.262 62.957 63.200 0.032 0.000 0.773 133 S HN 0.862 nan 8.310 nan 0.000 0.507 134 A N 0.096 122.935 122.820 0.031 0.000 2.308 134 A HA 0.709 5.029 4.320 0.000 0.000 0.217 134 A C 0.822 178.422 177.584 0.027 0.000 1.216 134 A CA 0.315 52.367 52.037 0.026 0.000 0.864 134 A CB -0.345 18.667 19.000 0.019 0.000 0.902 134 A HN 0.568 nan 8.150 nan 0.000 0.499 135 A N 1.173 124.014 122.820 0.035 0.000 2.404 135 A HA 0.502 4.822 4.320 0.000 0.000 0.273 135 A C 0.037 177.644 177.584 0.038 0.000 1.144 135 A CA -0.535 51.523 52.037 0.035 0.000 0.806 135 A CB -0.051 18.974 19.000 0.040 0.000 1.080 135 A HN 0.507 nan 8.150 nan 0.000 0.509 136 Q N 2.000 121.818 119.800 0.029 0.000 2.288 136 Q HA 0.513 4.853 4.340 0.000 0.000 0.258 136 Q C -0.312 175.706 176.000 0.031 0.000 0.957 136 Q CA -0.104 55.716 55.803 0.029 0.000 0.919 136 Q CB 0.071 28.821 28.738 0.021 0.000 1.185 136 Q HN 0.457 nan 8.270 nan 0.000 0.408 137 T N 3.134 117.712 114.554 0.039 0.000 2.909 137 T HA 0.380 4.730 4.350 0.000 0.000 0.286 137 T C 0.324 175.042 174.700 0.029 0.000 1.002 137 T CA -0.849 61.275 62.100 0.041 0.000 1.074 137 T CB 0.490 69.397 68.868 0.066 0.000 0.984 137 T HN 0.761 nan 8.240 nan 0.000 0.495 138 N N 0.855 119.568 118.700 0.021 0.000 2.694 138 N HA 0.099 4.839 4.740 0.000 0.000 0.303 138 N C 1.411 176.931 175.510 0.017 0.000 1.364 138 N CA -0.427 52.632 53.050 0.015 0.000 0.862 138 N CB -0.238 38.254 38.487 0.008 0.000 1.107 138 N HN 0.534 nan 8.380 nan 0.000 0.512 139 S N -1.610 114.096 115.700 0.010 0.000 2.561 139 S HA 0.142 4.612 4.470 0.000 0.000 0.225 139 S C 0.632 175.236 174.600 0.007 0.000 0.977 139 S CA 0.232 58.438 58.200 0.010 0.000 0.926 139 S CB -0.236 62.967 63.200 0.005 0.000 0.769 139 S HN 0.401 nan 8.310 nan 0.000 0.533 140 M N 0.874 120.474 119.600 -0.000 0.000 2.658 140 M HA 0.622 5.102 4.480 0.000 0.000 0.295 140 M C -1.104 175.184 176.300 -0.021 0.000 1.248 140 M CA -0.930 54.359 55.300 -0.017 0.000 0.843 140 M CB 1.857 34.436 32.600 -0.036 0.000 1.749 140 M HN -0.003 nan 8.290 nan 0.000 0.464 141 V N 0.704 120.585 119.914 -0.056 0.000 2.760 141 V HA 0.690 4.810 4.120 0.000 0.000 0.309 141 V C -1.109 174.872 176.094 -0.189 0.000 1.077 141 V CA -0.109 62.139 62.300 -0.087 0.000 0.910 141 V CB 2.379 34.175 31.823 -0.043 0.000 1.008 141 V HN 0.932 nan 8.190 nan 0.000 0.424 142 T N 8.124 122.568 114.554 -0.182 0.000 2.771 142 T HA 0.684 5.034 4.350 0.000 0.000 0.281 142 T C -0.290 174.243 174.700 -0.278 0.000 0.982 142 T CA -0.140 61.828 62.100 -0.219 0.000 0.978 142 T CB 0.902 69.699 68.868 -0.118 0.000 0.930 142 T HN 0.566 nan 8.240 nan 0.000 0.447 143 L N 1.628 122.626 121.223 -0.376 0.000 2.216 143 L HA 1.014 5.354 4.340 0.000 0.000 0.260 143 L C 0.645 177.378 176.870 -0.228 0.000 1.036 143 L CA -1.109 53.517 54.840 -0.357 0.000 0.914 143 L CB 1.862 43.586 42.059 -0.559 0.000 1.501 143 L HN 0.833 nan 8.230 nan 0.000 0.485 144 G N -0.903 107.886 108.800 -0.018 0.000 2.322 144 G HA2 0.452 4.412 3.960 0.000 0.000 0.295 144 G HA3 0.452 4.412 3.960 0.000 0.000 0.295 144 G C -1.959 173.179 174.900 0.397 0.000 1.369 144 G CA -0.201 45.047 45.100 0.247 0.000 0.821 144 G HN 0.952 nan 8.290 nan 0.000 0.536 145 c N -0.706 118.140 118.600 0.410 0.000 2.686 145 c HA 0.819 5.389 4.570 0.000 0.000 0.318 145 c C -0.573 173.622 174.090 0.176 0.000 1.160 145 c CA -1.142 55.325 56.329 0.229 0.000 1.396 145 c CB 0.568 43.133 42.510 0.091 0.000 1.924 145 c HN 1.198 nan 8.230 nan 0.000 0.471 146 L N 4.245 125.567 121.223 0.165 0.000 2.281 146 L HA 0.711 5.051 4.340 0.000 0.000 0.285 146 L C -0.353 176.575 176.870 0.096 0.000 1.074 146 L CA 0.031 54.971 54.840 0.168 0.000 0.817 146 L CB 1.191 43.391 42.059 0.234 0.000 1.168 146 L HN 0.720 nan 8.230 nan 0.000 0.434 147 V N 6.446 126.424 119.914 0.107 0.000 2.304 147 V HA 0.475 4.595 4.120 0.000 0.000 0.278 147 V C -0.103 176.142 176.094 0.252 0.000 1.018 147 V CA -0.649 61.693 62.300 0.069 0.000 0.814 147 V CB 0.635 32.444 31.823 -0.024 0.000 1.021 147 V HN 0.872 nan 8.190 nan 0.000 0.440 148 K N 2.110 122.629 120.400 0.199 0.000 2.433 148 K HA 0.849 5.169 4.320 0.000 0.000 0.252 148 K C 0.532 177.235 176.600 0.172 0.000 1.015 148 K CA -0.386 56.034 56.287 0.221 0.000 0.860 148 K CB 2.132 34.734 32.500 0.169 0.000 1.359 148 K HN 0.848 nan 8.250 nan 0.000 0.452 149 G N 0.718 109.554 108.800 0.061 0.000 2.198 149 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 149 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 149 G C -0.649 174.295 174.900 0.073 0.000 1.042 149 G CA 0.960 46.079 45.100 0.032 0.000 0.791 149 G HN 0.741 nan 8.290 nan 0.000 0.502 150 Y N -2.312 118.020 120.300 0.053 0.000 2.549 150 Y HA 0.882 5.432 4.550 0.000 0.000 0.339 150 Y C -0.473 175.597 175.900 0.283 0.000 1.053 150 Y CA -3.021 55.081 58.100 0.003 0.000 1.105 150 Y CB 1.550 39.855 38.460 -0.259 0.000 1.258 150 Y HN 0.476 nan 8.280 nan 0.000 0.478 151 F N 3.190 123.295 119.950 0.259 0.000 2.669 151 F HA 0.582 5.109 4.527 0.000 0.000 0.315 151 F C -3.109 172.942 175.800 0.419 0.000 1.109 151 F CA -1.798 56.415 58.000 0.354 0.000 1.028 151 F CB 2.233 41.346 39.000 0.189 0.000 1.287 151 F HN 0.471 nan 8.300 nan 0.000 0.452 152 P HA 0.277 nan 4.420 nan 0.000 0.314 152 P C -0.986 176.240 177.300 -0.123 0.000 1.306 152 P CA -0.293 62.343 63.100 -0.774 0.000 0.782 152 P CB 1.312 32.360 31.700 -1.086 0.000 1.337 153 E N 0.273 120.272 120.200 -0.334 0.000 2.408 153 E HA 0.184 4.534 4.350 0.000 0.000 0.259 153 E C -1.775 174.734 176.600 -0.152 0.000 1.110 153 E CA -0.744 55.502 56.400 -0.257 0.000 0.929 153 E CB -0.073 29.371 29.700 -0.427 0.000 0.971 153 E HN 0.426 nan 8.360 nan 0.000 0.438 154 P HA 0.402 nan 4.420 nan 0.000 0.332 154 P C -1.120 176.149 177.300 -0.053 0.000 1.256 154 P CA -0.526 62.520 63.100 -0.090 0.000 0.819 154 P CB 1.389 33.029 31.700 -0.101 0.000 1.377 155 V N -4.748 115.091 119.914 -0.124 0.000 2.851 155 V HA 0.640 4.760 4.120 0.000 0.000 0.307 155 V C -0.821 175.194 176.094 -0.131 0.000 1.129 155 V CA -0.446 61.754 62.300 -0.166 0.000 0.932 155 V CB 1.234 32.803 31.823 -0.423 0.000 1.024 155 V HN 0.432 nan 8.190 nan 0.000 0.426 156 T N 3.914 118.401 114.554 -0.111 0.000 2.771 156 T HA 0.675 5.025 4.350 0.000 0.000 0.281 156 T C -0.325 174.305 174.700 -0.116 0.000 0.982 156 T CA -0.368 61.677 62.100 -0.091 0.000 0.978 156 T CB 1.421 70.246 68.868 -0.072 0.000 0.930 156 T HN 0.772 nan 8.240 nan 0.000 0.447 157 V N 4.540 124.391 119.914 -0.106 0.000 2.409 157 V HA 0.654 4.774 4.120 0.000 0.000 0.291 157 V C 0.459 176.456 176.094 -0.163 0.000 1.020 157 V CA -0.806 61.395 62.300 -0.165 0.000 0.848 157 V CB 1.480 33.225 31.823 -0.130 0.000 0.990 157 V HN 1.100 nan 8.190 nan 0.000 0.430 158 T N 0.430 114.824 114.554 -0.265 0.000 2.916 158 T HA 0.716 5.066 4.350 0.000 0.000 0.292 158 T C -1.320 173.131 174.700 -0.415 0.000 1.055 158 T CA -0.726 61.261 62.100 -0.189 0.000 1.009 158 T CB 1.792 70.606 68.868 -0.090 0.000 1.118 158 T HN 0.423 nan 8.240 nan 0.000 0.497 159 W N 1.121 122.405 121.300 -0.027 0.000 2.475 159 W HA 0.547 5.207 4.660 0.000 0.000 0.317 159 W C 0.007 176.518 176.519 -0.014 0.000 1.046 159 W CA -0.392 56.939 57.345 -0.023 0.000 1.215 159 W CB 0.745 30.183 29.460 -0.037 0.000 1.335 159 W HN 0.799 nan 8.180 nan 0.000 0.471 160 N N 2.117 120.905 118.700 0.146 0.000 2.727 160 N HA -0.237 4.503 4.740 0.000 0.000 0.251 160 N C 0.253 175.793 175.510 0.050 0.000 1.040 160 N CA 1.532 54.642 53.050 0.099 0.000 0.712 160 N CB -1.670 36.894 38.487 0.129 0.000 0.912 160 N HN 0.542 nan 8.380 nan 0.000 0.545 161 S N -2.946 112.757 115.700 0.005 0.000 3.445 161 S HA -0.184 4.286 4.470 0.000 0.000 0.319 161 S C 1.406 176.009 174.600 0.006 0.000 1.209 161 S CA 1.907 60.102 58.200 -0.008 0.000 0.934 161 S CB -1.463 61.736 63.200 -0.001 0.000 0.999 161 S HN 1.710 nan 8.310 nan 0.000 0.582 162 G N -0.381 108.436 108.800 0.027 0.000 2.213 162 G HA2 -0.322 3.638 3.960 0.000 0.000 0.226 162 G HA3 -0.322 3.638 3.960 0.000 0.000 0.226 162 G C 0.909 175.839 174.900 0.050 0.000 0.992 162 G CA 0.800 45.923 45.100 0.038 0.000 0.632 162 G HN 1.604 nan 8.290 nan 0.000 0.511 163 S N -0.885 114.846 115.700 0.051 0.000 2.469 163 S HA 0.302 4.772 4.470 0.000 0.000 0.238 163 S C 0.918 175.550 174.600 0.053 0.000 0.998 163 S CA 1.316 59.544 58.200 0.046 0.000 0.957 163 S CB 0.242 63.469 63.200 0.044 0.000 0.764 163 S HN 1.076 nan 8.310 nan 0.000 0.514 164 L N 1.569 122.843 121.223 0.085 0.000 2.295 164 L HA 0.615 4.955 4.340 0.000 0.000 0.281 164 L C 0.701 177.621 176.870 0.084 0.000 1.018 164 L CA -0.109 54.779 54.840 0.081 0.000 0.841 164 L CB 1.430 43.564 42.059 0.126 0.000 1.218 164 L HN 0.157 nan 8.230 nan 0.000 0.424 165 S N 1.496 117.213 115.700 0.028 0.000 2.731 165 S HA 0.148 4.618 4.470 0.000 0.000 0.244 165 S C 0.555 175.131 174.600 -0.041 0.000 1.084 165 S CA 0.509 58.719 58.200 0.016 0.000 0.877 165 S CB 0.075 63.284 63.200 0.014 0.000 0.798 165 S HN 0.740 nan 8.310 nan 0.000 0.496 166 S N 0.702 116.368 115.700 -0.056 0.000 2.549 166 S HA 0.480 4.950 4.470 0.000 0.000 0.286 166 S C 1.130 175.635 174.600 -0.159 0.000 1.314 166 S CA 0.354 58.501 58.200 -0.088 0.000 1.062 166 S CB 0.378 63.539 63.200 -0.065 0.000 0.865 166 S HN 1.463 nan 8.310 nan 0.000 0.498 167 G N 0.974 109.650 108.800 -0.207 0.000 2.147 167 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 167 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 167 G C -0.105 174.501 174.900 -0.489 0.000 1.005 167 G CA -0.000 44.905 45.100 -0.324 0.000 0.713 167 G HN 1.190 nan 8.290 nan 0.000 0.515 168 V N 1.980 121.641 119.914 -0.422 0.000 2.398 168 V HA 0.644 4.764 4.120 0.000 0.000 0.286 168 V C -0.185 175.705 176.094 -0.340 0.000 1.026 168 V CA -0.966 61.108 62.300 -0.377 0.000 0.868 168 V CB 1.622 33.370 31.823 -0.126 0.000 0.982 168 V HN 0.358 nan 8.190 nan 0.000 0.443 169 H N 1.993 120.979 119.070 -0.140 0.000 2.609 169 H HA 0.520 5.076 4.556 0.000 0.000 0.344 169 H C -0.486 174.687 175.328 -0.258 0.000 1.040 169 H CA -0.570 55.319 56.048 -0.265 0.000 1.216 169 H CB 2.107 31.613 29.762 -0.425 0.000 1.529 169 H HN 0.537 nan 8.280 nan 0.000 0.519 170 T N 4.648 119.126 114.554 -0.125 0.000 2.786 170 T HA 0.339 4.689 4.350 0.000 0.000 0.283 170 T C 0.149 174.753 174.700 -0.161 0.000 0.992 170 T CA -0.562 61.518 62.100 -0.032 0.000 0.954 170 T CB 0.239 69.138 68.868 0.053 0.000 0.934 170 T HN 0.174 nan 8.240 nan 0.000 0.440 171 F N 3.520 123.535 119.950 0.107 0.000 2.389 171 F HA 0.378 4.905 4.527 0.000 0.000 0.337 171 F C -1.692 174.157 175.800 0.083 0.000 1.112 171 F CA -2.311 55.737 58.000 0.081 0.000 1.192 171 F CB 0.019 39.066 39.000 0.078 0.000 1.185 171 F HN 0.324 nan 8.300 nan 0.000 0.552 172 P HA 0.107 nan 4.420 nan 0.000 0.266 172 P C -0.766 176.659 177.300 0.207 0.000 1.195 172 P CA -0.145 63.057 63.100 0.169 0.000 0.768 172 P CB 0.467 32.248 31.700 0.136 0.000 0.838 173 A N 2.862 125.805 122.820 0.205 0.000 2.406 173 A HA 0.439 4.759 4.320 0.000 0.000 0.243 173 A C 0.081 177.827 177.584 0.270 0.000 1.082 173 A CA -0.109 52.097 52.037 0.281 0.000 0.786 173 A CB -0.065 19.134 19.000 0.333 0.000 1.029 173 A HN 0.474 nan 8.150 nan 0.000 0.495 174 V N 0.086 120.147 119.914 0.245 0.000 2.588 174 V HA 0.706 4.826 4.120 0.000 0.000 0.304 174 V C -0.615 175.510 176.094 0.051 0.000 1.042 174 V CA -0.963 61.423 62.300 0.143 0.000 0.877 174 V CB 1.221 33.089 31.823 0.076 0.000 0.996 174 V HN 0.913 nan 8.190 nan 0.000 0.425 175 L N 3.905 125.096 121.223 -0.054 0.000 2.275 175 L HA 0.701 5.041 4.340 0.000 0.000 0.288 175 L C -0.245 176.499 176.870 -0.210 0.000 1.046 175 L CA 0.355 54.996 54.840 -0.331 0.000 0.805 175 L CB 1.181 42.997 42.059 -0.405 0.000 1.193 175 L HN 1.048 nan 8.230 nan 0.000 0.426 176 Q N 3.588 123.247 119.800 -0.236 0.000 2.275 176 Q HA 0.323 4.663 4.340 0.000 0.000 0.258 176 Q C -0.457 175.444 176.000 -0.166 0.000 0.960 176 Q CA -0.175 55.535 55.803 -0.154 0.000 0.801 176 Q CB 1.331 30.009 28.738 -0.100 0.000 1.302 176 Q HN 0.813 nan 8.270 nan 0.000 0.433 177 S N 4.102 119.713 115.700 -0.149 0.000 3.697 177 S HA -0.189 4.281 4.470 0.000 0.000 0.388 177 S C 0.059 174.536 174.600 -0.204 0.000 0.941 177 S CA 1.883 59.996 58.200 -0.146 0.000 1.247 177 S CB -1.768 61.367 63.200 -0.108 0.000 0.904 177 S HN 1.303 nan 8.310 nan 0.000 0.518 178 D N -1.578 118.662 120.400 -0.267 0.000 2.955 178 D HA -0.227 4.413 4.640 0.000 0.000 0.226 178 D C -0.109 175.929 176.300 -0.436 0.000 1.178 178 D CA 2.008 55.761 54.000 -0.412 0.000 0.808 178 D CB -1.771 38.768 40.800 -0.434 0.000 1.099 178 D HN 0.800 nan 8.370 nan 0.000 0.421 179 L N -0.840 120.183 121.223 -0.335 0.000 2.445 179 L HA 0.601 4.941 4.340 0.000 0.000 0.262 179 L C -0.501 176.124 176.870 -0.409 0.000 0.974 179 L CA -1.368 53.321 54.840 -0.252 0.000 0.822 179 L CB 1.485 43.449 42.059 -0.159 0.000 1.339 179 L HN -0.068 nan 8.230 nan 0.000 0.409 180 Y N 0.124 120.145 120.300 -0.466 0.000 2.403 180 Y HA 0.640 5.190 4.550 0.000 0.000 0.323 180 Y C 0.269 175.705 175.900 -0.774 0.000 1.226 180 Y CA -0.311 57.366 58.100 -0.705 0.000 1.235 180 Y CB 2.200 40.059 38.460 -1.000 0.000 1.248 180 Y HN 0.376 nan 8.280 nan 0.000 0.489 181 T N 3.513 118.019 114.554 -0.078 0.000 3.105 181 T HA 0.600 4.950 4.350 0.000 0.000 0.321 181 T C -1.734 173.132 174.700 0.277 0.000 1.135 181 T CA -0.719 61.475 62.100 0.157 0.000 1.053 181 T CB 1.064 69.980 68.868 0.081 0.000 1.133 181 T HN 0.503 nan 8.240 nan 0.000 0.463 182 L N -0.259 121.170 121.223 0.343 0.000 2.540 182 L HA 1.012 5.352 4.340 0.000 0.000 0.256 182 L C -0.895 176.118 176.870 0.239 0.000 1.001 182 L CA -0.711 54.297 54.840 0.281 0.000 0.843 182 L CB 1.787 44.027 42.059 0.303 0.000 1.436 182 L HN 0.482 nan 8.230 nan 0.000 0.410 183 S N 0.131 115.994 115.700 0.272 0.000 2.568 183 S HA 0.830 5.300 4.470 0.000 0.000 0.293 183 S C -0.956 173.902 174.600 0.430 0.000 1.089 183 S CA -0.625 57.747 58.200 0.285 0.000 0.945 183 S CB 1.797 65.118 63.200 0.201 0.000 1.077 183 S HN 0.866 nan 8.310 nan 0.000 0.485 184 S N 1.162 117.094 115.700 0.387 0.000 2.482 184 S HA 0.703 5.173 4.470 0.000 0.000 0.303 184 S C -0.697 174.172 174.600 0.448 0.000 1.091 184 S CA -0.494 57.965 58.200 0.431 0.000 1.057 184 S CB 1.318 64.784 63.200 0.443 0.000 1.031 184 S HN 0.637 nan 8.310 nan 0.000 0.485 185 S N 3.038 118.909 115.700 0.286 0.000 2.501 185 S HA 0.801 5.271 4.470 0.000 0.000 0.301 185 S C -1.150 173.245 174.600 -0.341 0.000 1.096 185 S CA -0.543 57.694 58.200 0.061 0.000 1.063 185 S CB 1.407 64.741 63.200 0.223 0.000 1.042 185 S HN 0.828 nan 8.310 nan 0.000 0.494 186 V N 3.982 123.522 119.914 -0.624 0.000 2.733 186 V HA 0.728 4.848 4.120 0.000 0.000 0.306 186 V C -1.084 174.664 176.094 -0.577 0.000 1.084 186 V CA -0.134 61.640 62.300 -0.876 0.000 0.905 186 V CB 2.272 33.060 31.823 -1.725 0.000 1.010 186 V HN 1.013 nan 8.190 nan 0.000 0.424 187 T N 6.187 120.477 114.554 -0.440 0.000 2.840 187 T HA 0.699 5.049 4.350 0.000 0.000 0.287 187 T C -0.577 173.978 174.700 -0.242 0.000 0.991 187 T CA -0.312 61.607 62.100 -0.302 0.000 0.964 187 T CB 1.370 70.107 68.868 -0.218 0.000 0.954 187 T HN 1.112 nan 8.240 nan 0.000 0.438 188 V N 1.380 121.173 119.914 -0.202 0.000 3.141 188 V HA 0.814 4.934 4.120 0.000 0.000 0.312 188 V C -3.121 172.936 176.094 -0.061 0.000 1.157 188 V CA -3.509 58.718 62.300 -0.121 0.000 1.041 188 V CB 1.690 33.451 31.823 -0.104 0.000 1.071 188 V HN 0.445 nan 8.190 nan 0.000 0.441 189 P HA 0.151 nan 4.420 nan 0.000 0.264 189 P C 1.081 178.408 177.300 0.045 0.000 1.193 189 P CA 0.663 63.767 63.100 0.007 0.000 0.763 189 P CB 0.907 32.615 31.700 0.013 0.000 0.810 190 S N 2.017 117.746 115.700 0.049 0.000 2.407 190 S HA -0.236 4.234 4.470 0.000 0.000 0.235 190 S C 1.832 176.505 174.600 0.122 0.000 1.036 190 S CA 1.860 60.118 58.200 0.097 0.000 1.013 190 S CB -1.374 61.870 63.200 0.073 0.000 0.820 190 S HN 0.544 nan 8.310 nan 0.000 0.476 191 S N 2.642 118.389 115.700 0.079 0.000 2.387 191 S HA -0.110 4.360 4.470 0.000 0.000 0.226 191 S C 2.055 176.703 174.600 0.080 0.000 1.026 191 S CA 1.106 59.345 58.200 0.065 0.000 0.972 191 S CB -1.155 62.069 63.200 0.040 0.000 0.814 191 S HN 0.837 nan 8.310 nan 0.000 0.477 192 S N -0.929 114.828 115.700 0.096 0.000 2.507 192 S HA 0.001 4.471 4.470 0.000 0.000 0.235 192 S C 0.081 174.794 174.600 0.188 0.000 0.988 192 S CA -0.043 58.223 58.200 0.109 0.000 0.944 192 S CB -0.611 62.642 63.200 0.090 0.000 0.762 192 S HN 0.756 nan 8.310 nan 0.000 0.526 193 W N 2.630 123.929 121.300 -0.002 0.000 2.666 193 W HA 0.564 5.224 4.660 0.000 0.000 0.334 193 W C -2.511 174.012 176.519 0.007 0.000 1.051 193 W CA -2.203 55.144 57.345 0.004 0.000 1.224 193 W CB 1.799 31.259 29.460 -0.000 0.000 1.405 193 W HN -0.162 nan 8.180 nan 0.000 0.513 194 P HA -0.038 nan 4.420 nan 0.000 0.257 194 P C 1.232 178.374 177.300 -0.265 0.000 1.281 194 P CA 0.887 63.460 63.100 -0.879 0.000 0.826 194 P CB 0.211 31.192 31.700 -1.199 0.000 1.237 195 S N 0.337 115.959 115.700 -0.129 0.000 2.372 195 S HA -0.195 4.275 4.470 0.000 0.000 0.227 195 S C 0.830 175.430 174.600 0.001 0.000 1.044 195 S CA 1.041 59.211 58.200 -0.051 0.000 1.050 195 S CB -1.040 62.149 63.200 -0.019 0.000 0.901 195 S HN 0.300 nan 8.310 nan 0.000 0.447 196 E N 1.523 121.758 120.200 0.057 0.000 2.134 196 E HA 0.381 4.731 4.350 0.000 0.000 0.278 196 E C -0.426 176.268 176.600 0.157 0.000 0.959 196 E CA -0.357 56.097 56.400 0.091 0.000 0.783 196 E CB 1.453 31.210 29.700 0.095 0.000 1.095 196 E HN 0.242 nan 8.360 nan 0.000 0.399 197 T N 1.754 116.388 114.554 0.132 0.000 2.906 197 T HA 0.107 4.457 4.350 0.000 0.000 0.320 197 T C -0.398 174.444 174.700 0.236 0.000 1.088 197 T CA -0.117 62.091 62.100 0.181 0.000 1.120 197 T CB 0.336 69.277 68.868 0.122 0.000 1.000 197 T HN 0.151 nan 8.240 nan 0.000 0.550 198 V N 4.488 124.583 119.914 0.301 0.000 2.567 198 V HA 0.484 4.604 4.120 0.000 0.000 0.298 198 V C -0.265 176.017 176.094 0.313 0.000 1.047 198 V CA -0.728 61.749 62.300 0.296 0.000 0.880 198 V CB 2.275 34.233 31.823 0.225 0.000 1.009 198 V HN 1.091 nan 8.190 nan 0.000 0.429 199 T N 3.187 117.906 114.554 0.274 0.000 2.886 199 T HA 0.389 4.739 4.350 0.000 0.000 0.292 199 T C -0.480 174.171 174.700 -0.081 0.000 1.012 199 T CA -0.466 61.711 62.100 0.128 0.000 0.982 199 T CB 1.562 70.465 68.868 0.058 0.000 1.018 199 T HN 0.926 nan 8.240 nan 0.000 0.451 200 c N 3.476 121.815 118.600 -0.435 0.000 2.295 200 c HA 0.736 5.306 4.570 0.000 0.000 0.331 200 c C -0.326 173.443 174.090 -0.534 0.000 1.280 200 c CA -0.959 54.746 56.329 -1.041 0.000 1.746 200 c CB -1.255 40.293 42.510 -1.604 0.000 2.328 200 c HN 0.870 nan 8.230 nan 0.000 0.521 201 N N 3.117 121.537 118.700 -0.467 0.000 2.437 201 N HA 0.552 5.292 4.740 0.000 0.000 0.259 201 N C -1.037 174.317 175.510 -0.259 0.000 0.983 201 N CA -0.473 52.414 53.050 -0.271 0.000 0.937 201 N CB 1.784 40.162 38.487 -0.181 0.000 1.122 201 N HN 0.610 nan 8.380 nan 0.000 0.499 202 V N 1.290 121.078 119.914 -0.210 0.000 2.334 202 V HA 0.716 4.836 4.120 0.000 0.000 0.281 202 V C -0.088 175.927 176.094 -0.131 0.000 1.016 202 V CA -0.869 61.319 62.300 -0.187 0.000 0.832 202 V CB 0.869 32.571 31.823 -0.202 0.000 0.999 202 V HN 0.795 nan 8.190 nan 0.000 0.439 203 A N 3.549 126.303 122.820 -0.110 0.000 2.305 203 A HA 0.650 4.970 4.320 0.000 0.000 0.322 203 A C -0.369 177.199 177.584 -0.026 0.000 1.187 203 A CA -0.465 51.533 52.037 -0.065 0.000 0.825 203 A CB 0.515 19.474 19.000 -0.067 0.000 1.164 203 A HN 0.958 nan 8.150 nan 0.000 0.498 204 H N 4.357 123.355 119.070 -0.120 0.000 2.736 204 H HA 0.275 4.831 4.556 0.000 0.000 0.271 204 H C -2.250 173.033 175.328 -0.076 0.000 1.184 204 H CA -1.882 54.094 56.048 -0.120 0.000 1.378 204 H CB 1.473 31.170 29.762 -0.108 0.000 1.428 204 H HN 0.385 nan 8.280 nan 0.000 0.500 205 P HA -0.206 nan 4.420 nan 0.000 0.216 205 P C 1.374 178.487 177.300 -0.312 0.000 1.154 205 P CA 2.023 64.981 63.100 -0.237 0.000 0.865 205 P CB 0.215 31.805 31.700 -0.182 0.000 0.789 206 A N -0.379 122.100 122.820 -0.569 0.000 2.019 206 A HA -0.157 4.163 4.320 0.000 0.000 0.219 206 A C 2.113 179.560 177.584 -0.229 0.000 1.164 206 A CA 2.193 53.983 52.037 -0.411 0.000 0.644 206 A CB -1.242 17.485 19.000 -0.456 0.000 0.805 206 A HN 0.372 nan 8.150 nan 0.000 0.449 207 S N -2.598 112.973 115.700 -0.216 0.000 2.539 207 S HA 0.284 4.754 4.470 0.000 0.000 0.221 207 S C 0.557 175.161 174.600 0.008 0.000 0.987 207 S CA 0.727 58.944 58.200 0.029 0.000 0.929 207 S CB -0.167 63.183 63.200 0.250 0.000 0.832 207 S HN 0.747 nan 8.310 nan 0.000 0.492 208 S N 1.395 117.065 115.700 -0.049 0.000 3.641 208 S HA -0.134 4.336 4.470 0.000 0.000 0.346 208 S C 0.314 174.909 174.600 -0.007 0.000 1.074 208 S CA 0.997 59.178 58.200 -0.032 0.000 1.026 208 S CB -2.555 60.633 63.200 -0.020 0.000 0.908 208 S HN 1.168 nan 8.310 nan 0.000 0.479 209 T N -1.553 113.009 114.554 0.012 0.000 2.908 209 T HA 0.755 5.105 4.350 0.000 0.000 0.290 209 T C -0.872 173.829 174.700 0.002 0.000 1.034 209 T CA -0.889 61.222 62.100 0.019 0.000 1.010 209 T CB 2.554 71.451 68.868 0.048 0.000 1.068 209 T HN 0.318 nan 8.240 nan 0.000 0.481 210 K N 1.830 122.219 120.400 -0.018 0.000 2.619 210 K HA 0.543 4.863 4.320 0.000 0.000 0.251 210 K C -1.205 175.366 176.600 -0.048 0.000 0.987 210 K CA -0.800 55.462 56.287 -0.040 0.000 0.844 210 K CB 1.753 34.227 32.500 -0.043 0.000 1.237 210 K HN 0.795 nan 8.250 nan 0.000 0.447 211 V N -0.371 119.501 119.914 -0.069 0.000 2.919 211 V HA 0.686 4.806 4.120 0.000 0.000 0.316 211 V C -0.918 175.120 176.094 -0.093 0.000 1.077 211 V CA -0.667 61.590 62.300 -0.071 0.000 0.977 211 V CB 1.957 33.736 31.823 -0.074 0.000 1.039 211 V HN 0.669 nan 8.190 nan 0.000 0.441 212 D N 1.669 122.024 120.400 -0.075 0.000 2.340 212 D HA 0.666 5.306 4.640 0.000 0.000 0.240 212 D C -1.033 175.229 176.300 -0.064 0.000 1.001 212 D CA -0.423 53.526 54.000 -0.084 0.000 0.888 212 D CB 2.399 43.165 40.800 -0.057 0.000 1.310 212 D HN 0.675 nan 8.370 nan 0.000 0.474 213 K N 1.239 121.597 120.400 -0.071 0.000 2.652 213 K HA 0.182 4.502 4.320 0.000 0.000 0.249 213 K C -1.039 175.575 176.600 0.024 0.000 0.986 213 K CA -0.595 55.680 56.287 -0.020 0.000 0.867 213 K CB 1.194 33.676 32.500 -0.029 0.000 1.201 213 K HN 0.213 nan 8.250 nan 0.000 0.450 214 K N 4.913 125.353 120.400 0.067 0.000 2.350 214 K HA 0.252 4.572 4.320 0.000 0.000 0.279 214 K C -0.357 176.353 176.600 0.185 0.000 1.027 214 K CA -0.464 55.898 56.287 0.124 0.000 0.969 214 K CB 0.519 33.084 32.500 0.109 0.000 0.954 214 K HN 0.532 nan 8.250 nan 0.000 0.474 215 I N 6.588 127.324 120.570 0.277 0.000 2.307 215 I HA 0.115 4.285 4.170 0.000 0.000 0.287 215 I C 0.028 176.480 176.117 0.559 0.000 1.054 215 I CA -0.583 60.928 61.300 0.351 0.000 1.218 215 I CB 0.426 38.605 38.000 0.298 0.000 1.398 215 I HN 0.352 nan 8.210 nan 0.000 0.475 216 V N 6.008 126.171 119.914 0.415 0.000 2.769 216 V HA 0.722 4.842 4.120 0.000 0.000 0.312 216 V C -2.359 173.927 176.094 0.320 0.000 1.058 216 V CA -2.057 60.422 62.300 0.299 0.000 0.952 216 V CB 1.502 33.389 31.823 0.107 0.000 1.019 216 V HN 0.505 nan 8.190 nan 0.000 0.445 217 P HA 0.176 nan 4.420 nan 0.000 0.267 217 P C -0.349 177.011 177.300 0.099 0.000 1.200 217 P CA -0.161 62.997 63.100 0.097 0.000 0.772 217 P CB 0.529 32.093 31.700 -0.227 0.000 0.855 218 R N 1.315 121.892 120.500 0.127 0.000 2.679 218 R HA 0.053 4.393 4.340 0.000 0.000 0.268 218 R C 0.797 177.123 176.300 0.043 0.000 1.044 218 R CA -0.096 56.054 56.100 0.084 0.000 1.105 218 R CB -0.145 30.204 30.300 0.082 0.000 0.989 218 R HN 0.571 nan 8.270 nan 0.000 0.447 219 D N 0.000 120.420 120.400 0.033 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.010 54.000 0.017 0.000 0.868 219 D CB 0.000 40.810 40.800 0.017 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683