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 1i9r_1_K DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VVKPGASVKL ScKASGYIFT SYYMYWVKQA PGQGLEWIGE DATA SEQUENCE INPSNGDTNF NEKFKSKATL TVDKSASTAY MELSSLRSED TAVYYcTRSD DATA SEQUENCE GRNDMDSWGQ GTLVTVSSAS TKGPSVFPLA PSSKSTSGGT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEPK 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 0.000 176.018 176.000 0.029 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 2 V N 3.126 123.046 119.914 0.010 0.000 2.405 2 V HA 0.292 4.412 4.120 0.000 0.000 0.264 2 V C -0.454 175.646 176.094 0.010 0.000 1.048 2 V CA 0.635 62.951 62.300 0.027 0.000 0.966 2 V CB 0.658 32.408 31.823 -0.122 0.000 1.015 2 V HN 0.781 nan 8.190 nan 0.000 0.477 3 Q N 6.245 126.092 119.800 0.079 0.000 2.423 3 Q HA 0.753 5.093 4.340 0.000 0.000 0.278 3 Q C -1.791 174.260 176.000 0.085 0.000 1.097 3 Q CA -1.105 54.728 55.803 0.051 0.000 0.809 3 Q CB 2.634 31.391 28.738 0.032 0.000 1.391 3 Q HN 0.650 nan 8.270 nan 0.000 0.428 4 L N 1.966 123.217 121.223 0.047 0.000 2.343 4 L HA 0.527 4.867 4.340 0.000 0.000 0.278 4 L C -1.036 175.847 176.870 0.022 0.000 0.996 4 L CA -1.215 53.649 54.840 0.040 0.000 0.831 4 L CB 2.114 44.173 42.059 -0.000 0.000 1.232 4 L HN 0.533 nan 8.230 nan 0.000 0.413 5 V N 3.202 123.122 119.914 0.011 0.000 2.259 5 V HA 0.214 4.335 4.120 0.000 0.000 0.267 5 V C 0.380 176.480 176.094 0.010 0.000 1.051 5 V CA -0.498 61.810 62.300 0.013 0.000 0.830 5 V CB 0.912 32.740 31.823 0.008 0.000 1.080 5 V HN 0.776 nan 8.190 nan 0.000 0.467 6 Q N 2.146 121.962 119.800 0.027 0.000 2.614 6 Q HA 0.224 4.564 4.340 0.000 0.000 0.244 6 Q C 0.951 176.978 176.000 0.045 0.000 1.097 6 Q CA 0.425 56.253 55.803 0.040 0.000 0.986 6 Q CB 0.663 29.445 28.738 0.074 0.000 1.308 6 Q HN 0.945 nan 8.270 nan 0.000 0.546 7 S N -0.263 115.473 115.700 0.060 0.000 2.686 7 S HA 0.585 5.055 4.470 0.000 0.000 0.270 7 S C 0.366 175.001 174.600 0.059 0.000 1.194 7 S CA -0.533 57.700 58.200 0.054 0.000 0.990 7 S CB 0.852 64.089 63.200 0.061 0.000 1.029 7 S HN 0.720 nan 8.310 nan 0.000 0.560 8 G N -0.140 108.691 108.800 0.052 0.000 2.594 8 G HA2 0.493 4.453 3.960 0.000 0.000 0.243 8 G HA3 0.493 4.453 3.960 0.000 0.000 0.243 8 G C 0.325 175.258 174.900 0.056 0.000 1.229 8 G CA -0.318 44.811 45.100 0.049 0.000 0.843 8 G HN 1.210 nan 8.290 nan 0.000 0.578 9 A N 0.413 123.264 122.820 0.051 0.000 2.448 9 A HA 0.508 4.828 4.320 0.000 0.000 0.239 9 A C 0.267 177.888 177.584 0.060 0.000 1.080 9 A CA 0.326 52.397 52.037 0.056 0.000 0.779 9 A CB 0.385 19.411 19.000 0.043 0.000 1.026 9 A HN 0.644 nan 8.150 nan 0.000 0.499 10 E N -0.463 119.779 120.200 0.070 0.000 2.275 10 E HA 0.523 4.873 4.350 0.000 0.000 0.270 10 E C -1.499 175.153 176.600 0.087 0.000 0.882 10 E CA -0.400 56.042 56.400 0.070 0.000 0.758 10 E CB 2.114 31.850 29.700 0.060 0.000 1.195 10 E HN 0.426 nan 8.360 nan 0.000 0.419 11 V N 3.164 123.138 119.914 0.100 0.000 2.384 11 V HA 0.694 4.814 4.120 0.000 0.000 0.287 11 V C -0.584 175.588 176.094 0.129 0.000 1.020 11 V CA -0.825 61.562 62.300 0.144 0.000 0.850 11 V CB 1.336 33.283 31.823 0.207 0.000 0.987 11 V HN 0.446 nan 8.190 nan 0.000 0.436 12 V N 4.831 124.821 119.914 0.127 0.000 2.971 12 V HA 0.666 4.786 4.120 0.000 0.000 0.309 12 V C -0.761 175.381 176.094 0.080 0.000 1.130 12 V CA -0.950 61.401 62.300 0.086 0.000 0.964 12 V CB 2.670 34.528 31.823 0.059 0.000 1.029 12 V HN 0.988 nan 8.190 nan 0.000 0.427 13 K N 6.017 126.444 120.400 0.044 0.000 2.258 13 K HA 0.503 4.823 4.320 0.000 0.000 0.264 13 K C -2.653 173.962 176.600 0.025 0.000 1.007 13 K CA -1.618 54.683 56.287 0.023 0.000 0.941 13 K CB -0.422 32.077 32.500 -0.003 0.000 0.966 13 K HN 0.409 nan 8.250 nan 0.000 0.480 14 P HA -0.037 nan 4.420 nan 0.000 0.270 14 P C 0.897 178.202 177.300 0.009 0.000 1.221 14 P CA 0.937 64.049 63.100 0.020 0.000 0.788 14 P CB 0.367 32.075 31.700 0.014 0.000 0.904 15 G N -0.461 108.343 108.800 0.007 0.000 2.377 15 G HA2 -0.307 3.653 3.960 0.000 0.000 0.250 15 G HA3 -0.307 3.653 3.960 0.000 0.000 0.250 15 G C 0.718 175.616 174.900 -0.003 0.000 1.039 15 G CA 0.514 45.614 45.100 -0.001 0.000 0.625 15 G HN 0.864 nan 8.290 nan 0.000 0.526 16 A N -0.429 122.392 122.820 0.002 0.000 2.251 16 A HA 0.734 5.054 4.320 0.000 0.000 0.277 16 A C 0.782 178.362 177.584 -0.007 0.000 1.313 16 A CA 1.426 53.462 52.037 -0.001 0.000 0.813 16 A CB 0.262 19.266 19.000 0.006 0.000 1.210 16 A HN 1.405 nan 8.150 nan 0.000 0.509 17 S N -2.840 112.854 115.700 -0.010 0.000 2.537 17 S HA 0.546 5.016 4.470 0.000 0.000 0.270 17 S C -1.241 173.345 174.600 -0.023 0.000 1.142 17 S CA -0.264 57.922 58.200 -0.023 0.000 0.870 17 S CB 1.633 64.815 63.200 -0.029 0.000 1.112 17 S HN 1.454 nan 8.310 nan 0.000 0.466 18 V N 2.279 122.168 119.914 -0.040 0.000 2.962 18 V HA 0.719 4.839 4.120 0.000 0.000 0.313 18 V C -1.450 174.613 176.094 -0.053 0.000 1.099 18 V CA -0.652 61.627 62.300 -0.035 0.000 0.971 18 V CB 1.959 33.762 31.823 -0.034 0.000 1.028 18 V HN 0.790 nan 8.190 nan 0.000 0.430 19 K N 5.368 125.757 120.400 -0.018 0.000 2.527 19 K HA 0.420 4.740 4.320 0.000 0.000 0.240 19 K C -1.497 175.126 176.600 0.038 0.000 0.989 19 K CA -0.646 55.639 56.287 -0.003 0.000 0.985 19 K CB 1.059 33.578 32.500 0.032 0.000 1.221 19 K HN 0.562 nan 8.250 nan 0.000 0.458 20 L N 2.180 123.394 121.223 -0.016 0.000 2.397 20 L HA 0.222 4.562 4.340 0.000 0.000 0.271 20 L C 0.731 177.660 176.870 0.099 0.000 1.148 20 L CA 0.413 55.287 54.840 0.056 0.000 0.825 20 L CB 1.201 43.313 42.059 0.088 0.000 1.117 20 L HN 0.591 nan 8.230 nan 0.000 0.456 21 S N 2.277 118.032 115.700 0.092 0.000 2.607 21 S HA 0.749 5.220 4.470 0.000 0.000 0.303 21 S C -0.827 173.786 174.600 0.022 0.000 1.086 21 S CA -0.706 57.423 58.200 -0.119 0.000 0.995 21 S CB 1.741 64.798 63.200 -0.238 0.000 1.084 21 S HN 0.826 nan 8.310 nan 0.000 0.507 22 c N 3.495 122.050 118.600 -0.075 0.000 2.599 22 c HA 0.677 5.247 4.570 0.000 0.000 0.354 22 c C -0.993 173.045 174.090 -0.086 0.000 1.092 22 c CA -0.574 55.729 56.329 -0.044 0.000 1.280 22 c CB 0.081 42.529 42.510 -0.103 0.000 1.829 22 c HN 1.121 nan 8.230 nan 0.000 0.454 23 K N 4.913 125.263 120.400 -0.083 0.000 2.281 23 K HA 0.714 5.034 4.320 0.000 0.000 0.272 23 K C 0.307 176.867 176.600 -0.067 0.000 1.048 23 K CA -0.057 56.163 56.287 -0.113 0.000 0.898 23 K CB 1.143 33.581 32.500 -0.103 0.000 1.128 23 K HN 0.926 nan 8.250 nan 0.000 0.460 24 A N 2.745 125.520 122.820 -0.075 0.000 2.272 24 A HA 0.631 4.951 4.320 0.000 0.000 0.275 24 A C -0.467 177.087 177.584 -0.051 0.000 1.096 24 A CA 0.007 52.084 52.037 0.068 0.000 0.822 24 A CB 0.550 19.732 19.000 0.303 0.000 1.088 24 A HN 0.913 nan 8.150 nan 0.000 0.495 25 S N -2.019 113.727 115.700 0.077 0.000 2.622 25 S HA 0.542 5.012 4.470 0.000 0.000 0.275 25 S C 0.201 174.907 174.600 0.177 0.000 1.112 25 S CA 0.294 58.499 58.200 0.008 0.000 0.837 25 S CB 0.474 63.669 63.200 -0.009 0.000 1.082 25 S HN 2.726 nan 8.310 nan 0.000 0.456 26 G N 0.275 109.144 108.800 0.116 0.000 2.175 26 G HA2 -0.033 3.927 3.960 0.000 0.000 0.244 26 G HA3 -0.033 3.927 3.960 0.000 0.000 0.244 26 G C -0.205 174.861 174.900 0.278 0.000 0.982 26 G CA 0.963 46.166 45.100 0.171 0.000 0.641 26 G HN 2.278 nan 8.290 nan 0.000 0.527 27 Y N -2.017 118.309 120.300 0.044 0.000 2.764 27 Y HA 0.743 5.293 4.550 0.000 0.000 0.331 27 Y C -0.412 175.584 175.900 0.160 0.000 1.280 27 Y CA -2.628 55.522 58.100 0.084 0.000 1.065 27 Y CB 0.550 39.028 38.460 0.030 0.000 1.319 27 Y HN 0.115 nan 8.280 nan 0.000 0.453 28 I N 3.466 124.160 120.570 0.205 0.000 2.406 28 I HA 0.036 4.206 4.170 0.000 0.000 0.293 28 I C 0.818 176.957 176.117 0.037 0.000 1.101 28 I CA 0.109 61.465 61.300 0.092 0.000 1.334 28 I CB 0.233 38.323 38.000 0.149 0.000 1.421 28 I HN 0.734 nan 8.210 nan 0.000 0.513 29 F N 5.486 125.225 119.950 -0.351 0.000 2.063 29 F HA -0.348 4.180 4.527 0.000 0.000 0.298 29 F C 2.720 178.498 175.800 -0.037 0.000 1.109 29 F CA 2.500 60.303 58.000 -0.328 0.000 1.212 29 F CB -0.467 38.392 39.000 -0.234 0.000 0.973 29 F HN 0.591 nan 8.300 nan 0.000 0.480 30 T N -2.901 111.617 114.554 -0.061 0.000 3.051 30 T HA -0.076 4.274 4.350 0.000 0.000 0.269 30 T C 1.701 176.302 174.700 -0.165 0.000 1.127 30 T CA 1.208 63.201 62.100 -0.178 0.000 1.107 30 T CB -0.714 68.117 68.868 -0.061 0.000 0.898 30 T HN 0.229 nan 8.240 nan 0.000 0.517 31 S N 0.241 115.863 115.700 -0.128 0.000 2.631 31 S HA 0.295 4.765 4.470 0.000 0.000 0.217 31 S C -0.799 173.374 174.600 -0.712 0.000 0.958 31 S CA -0.508 57.490 58.200 -0.336 0.000 0.920 31 S CB -0.362 62.635 63.200 -0.338 0.000 0.776 31 S HN 0.638 nan 8.310 nan 0.000 0.517 32 Y N -0.306 120.033 120.300 0.065 0.000 2.421 32 Y HA 0.406 4.957 4.550 0.000 0.000 0.339 32 Y C -0.611 175.319 175.900 0.050 0.000 0.996 32 Y CA -1.706 56.457 58.100 0.105 0.000 1.046 32 Y CB 0.712 39.257 38.460 0.141 0.000 1.226 32 Y HN -0.002 nan 8.280 nan 0.000 0.445 33 Y N 3.220 123.570 120.300 0.083 0.000 2.465 33 Y HA 0.219 4.769 4.550 0.000 0.000 0.331 33 Y C 0.306 176.266 175.900 0.099 0.000 1.102 33 Y CA -0.137 58.027 58.100 0.107 0.000 1.358 33 Y CB 0.640 39.230 38.460 0.217 0.000 1.213 33 Y HN 0.526 nan 8.280 nan 0.000 0.525 34 M N 4.997 124.684 119.600 0.145 0.000 2.157 34 M HA 0.317 4.797 4.480 0.000 0.000 0.354 34 M C -1.631 174.831 176.300 0.271 0.000 1.170 34 M CA -0.516 54.833 55.300 0.082 0.000 1.060 34 M CB 0.017 32.639 32.600 0.038 0.000 1.615 34 M HN 0.416 nan 8.290 nan 0.000 0.460 35 Y N 2.849 123.087 120.300 -0.102 0.000 2.518 35 Y HA 0.643 5.193 4.550 0.000 0.000 0.332 35 Y C -0.952 174.720 175.900 -0.381 0.000 1.276 35 Y CA -1.294 56.761 58.100 -0.075 0.000 1.418 35 Y CB 0.868 39.359 38.460 0.051 0.000 1.527 35 Y HN 0.681 nan 8.280 nan 0.000 0.549 36 W N -0.627 120.568 121.300 -0.174 0.000 3.259 36 W HA 0.636 5.296 4.660 0.000 0.000 0.331 36 W C -1.756 174.639 176.519 -0.207 0.000 1.144 36 W CA -0.646 56.594 57.345 -0.175 0.000 1.227 36 W CB 1.448 30.777 29.460 -0.219 0.000 1.371 36 W HN 0.049 nan 8.180 nan 0.000 0.491 37 V N 2.861 122.851 119.914 0.127 0.000 2.604 37 V HA 0.566 4.686 4.120 0.000 0.000 0.305 37 V C -0.355 175.844 176.094 0.175 0.000 1.043 37 V CA -1.382 61.021 62.300 0.173 0.000 0.888 37 V CB 1.702 33.724 31.823 0.331 0.000 0.995 37 V HN 0.413 nan 8.190 nan 0.000 0.429 38 K N 3.418 123.841 120.400 0.038 0.000 2.164 38 K HA 0.749 5.069 4.320 0.000 0.000 0.258 38 K C -0.776 175.801 176.600 -0.037 0.000 0.951 38 K CA -0.556 55.624 56.287 -0.178 0.000 0.844 38 K CB 2.041 34.431 32.500 -0.184 0.000 1.099 38 K HN 0.719 nan 8.250 nan 0.000 0.435 39 Q N 2.898 122.622 119.800 -0.126 0.000 2.350 39 Q HA 0.506 4.846 4.340 0.000 0.000 0.255 39 Q C -1.787 174.172 176.000 -0.069 0.000 0.951 39 Q CA -0.595 55.206 55.803 -0.003 0.000 0.751 39 Q CB 1.803 30.608 28.738 0.112 0.000 1.296 39 Q HN 0.816 nan 8.270 nan 0.000 0.453 40 A N 4.617 127.427 122.820 -0.017 0.000 2.295 40 A HA 0.737 5.057 4.320 0.000 0.000 0.318 40 A C -2.419 175.172 177.584 0.011 0.000 1.134 40 A CA -1.852 50.177 52.037 -0.012 0.000 0.827 40 A CB 0.295 19.311 19.000 0.025 0.000 1.136 40 A HN 0.663 nan 8.150 nan 0.000 0.493 41 P HA 0.015 nan 4.420 nan 0.000 0.255 41 P C 1.212 178.529 177.300 0.029 0.000 1.151 41 P CA 2.467 65.578 63.100 0.018 0.000 0.767 41 P CB 0.060 31.775 31.700 0.026 0.000 0.736 42 G N 2.044 110.861 108.800 0.027 0.000 2.562 42 G HA2 -0.329 3.631 3.960 0.000 0.000 0.241 42 G HA3 -0.329 3.631 3.960 0.000 0.000 0.241 42 G C 0.508 175.430 174.900 0.037 0.000 1.120 42 G CA 0.215 45.333 45.100 0.031 0.000 0.673 42 G HN 0.626 nan 8.290 nan 0.000 0.519 43 Q N 2.399 122.224 119.800 0.042 0.000 2.432 43 Q HA 0.541 4.881 4.340 0.000 0.000 0.264 43 Q C 1.269 177.304 176.000 0.059 0.000 1.035 43 Q CA 0.733 56.569 55.803 0.054 0.000 0.908 43 Q CB 0.413 29.187 28.738 0.061 0.000 1.280 43 Q HN 0.702 nan 8.270 nan 0.000 0.455 44 G N 1.513 110.357 108.800 0.073 0.000 2.485 44 G HA2 0.308 4.268 3.960 0.000 0.000 0.260 44 G HA3 0.308 4.268 3.960 0.000 0.000 0.260 44 G C -0.940 174.024 174.900 0.107 0.000 1.459 44 G CA -0.568 44.581 45.100 0.081 0.000 1.060 44 G HN 0.474 nan 8.290 nan 0.000 0.546 45 L N 0.882 122.181 121.223 0.127 0.000 2.265 45 L HA 0.398 4.738 4.340 0.000 0.000 0.288 45 L C 0.291 177.278 176.870 0.195 0.000 1.058 45 L CA -0.213 54.735 54.840 0.180 0.000 0.809 45 L CB 0.878 43.054 42.059 0.195 0.000 1.179 45 L HN 0.468 nan 8.230 nan 0.000 0.429 46 E N 2.531 122.849 120.200 0.197 0.000 2.187 46 E HA 0.120 4.470 4.350 0.000 0.000 0.268 46 E C -1.431 175.266 176.600 0.162 0.000 0.896 46 E CA -0.720 55.799 56.400 0.199 0.000 0.766 46 E CB 1.989 31.825 29.700 0.227 0.000 1.142 46 E HN 0.500 nan 8.360 nan 0.000 0.408 47 W N 4.891 126.184 121.300 -0.012 0.000 2.322 47 W HA 0.260 4.920 4.660 0.000 0.000 0.307 47 W C -0.006 176.366 176.519 -0.245 0.000 1.220 47 W CA -0.123 57.177 57.345 -0.074 0.000 1.210 47 W CB 0.394 29.817 29.460 -0.061 0.000 1.223 47 W HN 0.625 nan 8.180 nan 0.000 0.511 48 I N 4.419 124.521 120.570 -0.781 0.000 2.364 48 I HA 0.316 4.486 4.170 0.000 0.000 0.241 48 I C 1.502 176.891 176.117 -1.215 0.000 1.082 48 I CA 1.189 61.914 61.300 -0.959 0.000 1.401 48 I CB -0.457 37.146 38.000 -0.662 0.000 1.126 48 I HN 0.564 nan 8.210 nan 0.000 0.429 49 G N -0.086 107.632 108.800 -1.804 0.000 2.489 49 G HA2 0.485 4.445 3.960 0.000 0.000 0.305 49 G HA3 0.485 4.445 3.960 0.000 0.000 0.305 49 G C -1.847 172.266 174.900 -1.313 0.000 1.311 49 G CA -0.501 43.382 45.100 -2.029 0.000 0.813 49 G HN 0.221 nan 8.290 nan 0.000 0.480 50 E N -1.575 118.286 120.200 -0.565 0.000 2.392 50 E HA 0.794 5.144 4.350 0.000 0.000 0.269 50 E C -1.646 174.957 176.600 0.004 0.000 0.924 50 E CA -1.023 55.395 56.400 0.029 0.000 0.784 50 E CB 3.024 32.961 29.700 0.395 0.000 1.292 50 E HN 0.678 nan 8.360 nan 0.000 0.447 51 I N 1.736 122.363 120.570 0.095 0.000 2.692 51 I HA 0.293 4.463 4.170 0.000 0.000 0.293 51 I C -1.823 174.121 176.117 -0.289 0.000 1.200 51 I CA -0.747 60.528 61.300 -0.043 0.000 1.036 51 I CB 2.167 40.174 38.000 0.010 0.000 1.258 51 I HN 0.671 nan 8.210 nan 0.000 0.421 52 N N 9.004 127.390 118.700 -0.524 0.000 2.434 52 N HA 0.407 5.147 4.740 0.000 0.000 0.272 52 N C -2.205 173.047 175.510 -0.430 0.000 1.040 52 N CA -2.290 50.215 53.050 -0.910 0.000 0.956 52 N CB 1.773 39.721 38.487 -0.897 0.000 1.108 52 N HN 0.343 nan 8.380 nan 0.000 0.481 53 P HA -0.062 nan 4.420 nan 0.000 0.227 53 P C 1.228 178.406 177.300 -0.203 0.000 1.161 53 P CA 0.659 63.548 63.100 -0.351 0.000 0.788 53 P CB 0.247 31.440 31.700 -0.845 0.000 0.822 54 S N -0.478 115.094 115.700 -0.213 0.000 2.382 54 S HA -0.166 4.304 4.470 0.000 0.000 0.228 54 S C 2.032 176.596 174.600 -0.061 0.000 1.027 54 S CA 1.363 59.502 58.200 -0.101 0.000 0.991 54 S CB -1.037 62.106 63.200 -0.095 0.000 0.823 54 S HN -0.019 nan 8.310 nan 0.000 0.469 55 N N 0.551 119.198 118.700 -0.088 0.000 2.182 55 N HA 0.176 4.916 4.740 0.000 0.000 0.186 55 N C 1.572 177.067 175.510 -0.024 0.000 1.036 55 N CA 1.685 54.707 53.050 -0.047 0.000 0.850 55 N CB -0.229 38.226 38.487 -0.052 0.000 1.010 55 N HN 0.673 nan 8.380 nan 0.000 0.432 56 G N -0.057 108.721 108.800 -0.037 0.000 2.284 56 G HA2 -0.207 3.753 3.960 0.000 0.000 0.201 56 G HA3 -0.207 3.753 3.960 0.000 0.000 0.201 56 G C -0.125 174.781 174.900 0.010 0.000 0.998 56 G CA 0.180 45.281 45.100 0.000 0.000 0.651 56 G HN 0.488 nan 8.290 nan 0.000 0.489 57 D N 2.010 122.409 120.400 -0.002 0.000 2.525 57 D HA 0.459 5.099 4.640 0.000 0.000 0.235 57 D C 0.969 177.300 176.300 0.052 0.000 1.137 57 D CA 1.639 55.661 54.000 0.036 0.000 0.868 57 D CB 0.787 41.615 40.800 0.046 0.000 1.180 57 D HN 0.694 nan 8.370 nan 0.000 0.465 58 T N 0.810 115.435 114.554 0.118 0.000 2.887 58 T HA 0.598 4.948 4.350 0.000 0.000 0.292 58 T C -0.706 174.113 174.700 0.199 0.000 1.087 58 T CA -1.028 61.154 62.100 0.137 0.000 1.009 58 T CB 1.560 70.577 68.868 0.247 0.000 1.203 58 T HN 0.320 nan 8.240 nan 0.000 0.518 59 N N 0.505 119.278 118.700 0.122 0.000 2.503 59 N HA 0.462 5.202 4.740 0.000 0.000 0.287 59 N C -1.955 173.597 175.510 0.071 0.000 1.096 59 N CA -0.318 52.870 53.050 0.230 0.000 0.936 59 N CB 1.747 40.394 38.487 0.266 0.000 1.570 59 N HN 0.513 nan 8.380 nan 0.000 0.504 60 F N 0.577 120.598 119.950 0.119 0.000 2.541 60 F HA 0.389 4.917 4.527 0.000 0.000 0.331 60 F C 0.975 176.920 175.800 0.241 0.000 1.057 60 F CA -0.993 57.025 58.000 0.030 0.000 0.975 60 F CB 0.893 39.902 39.000 0.015 0.000 1.246 60 F HN 0.297 nan 8.300 nan 0.000 0.484 61 N N 1.323 120.271 118.700 0.413 0.000 2.408 61 N HA 0.053 4.793 4.740 0.000 0.000 0.257 61 N C 0.799 176.567 175.510 0.430 0.000 1.064 61 N CA 0.110 53.473 53.050 0.521 0.000 0.952 61 N CB 0.964 39.791 38.487 0.566 0.000 1.093 61 N HN 0.570 nan 8.380 nan 0.000 0.490 62 E N 2.973 123.361 120.200 0.314 0.000 2.136 62 E HA -0.316 4.034 4.350 0.000 0.000 0.208 62 E C 1.064 177.782 176.600 0.197 0.000 1.035 62 E CA 1.854 58.380 56.400 0.211 0.000 0.838 62 E CB -0.052 29.736 29.700 0.145 0.000 0.748 62 E HN 0.751 nan 8.360 nan 0.000 0.459 63 K N -1.119 119.420 120.400 0.231 0.000 2.520 63 K HA -0.142 4.178 4.320 0.000 0.000 0.197 63 K C 0.529 177.086 176.600 -0.071 0.000 1.044 63 K CA 1.235 57.584 56.287 0.103 0.000 0.938 63 K CB -0.203 32.391 32.500 0.156 0.000 0.767 63 K HN 0.211 nan 8.250 nan 0.000 0.481 64 F N -1.158 118.862 119.950 0.118 0.000 2.856 64 F HA 0.304 4.831 4.527 0.000 0.000 0.338 64 F C 1.298 177.135 175.800 0.062 0.000 1.100 64 F CA -0.638 57.426 58.000 0.108 0.000 1.150 64 F CB 0.396 39.485 39.000 0.148 0.000 1.101 64 F HN -0.183 nan 8.300 nan 0.000 0.548 65 K N 1.086 121.585 120.400 0.164 0.000 2.242 65 K HA -0.187 4.133 4.320 0.000 0.000 0.206 65 K C 2.018 178.516 176.600 -0.170 0.000 1.045 65 K CA 1.954 58.199 56.287 -0.070 0.000 0.930 65 K CB -0.338 32.139 32.500 -0.039 0.000 0.726 65 K HN 0.418 nan 8.250 nan 0.000 0.462 66 S N -0.758 114.901 115.700 -0.069 0.000 2.387 66 S HA 0.002 4.472 4.470 0.000 0.000 0.221 66 S C 1.988 176.553 174.600 -0.057 0.000 1.041 66 S CA 0.454 58.605 58.200 -0.081 0.000 0.959 66 S CB -0.077 63.087 63.200 -0.060 0.000 0.843 66 S HN 0.058 nan 8.310 nan 0.000 0.488 67 K N 2.213 122.618 120.400 0.009 0.000 2.148 67 K HA 0.335 4.655 4.320 0.000 0.000 0.204 67 K C 0.736 177.362 176.600 0.042 0.000 1.050 67 K CA 0.912 57.226 56.287 0.046 0.000 0.942 67 K CB -0.392 32.183 32.500 0.126 0.000 0.724 67 K HN 0.580 nan 8.250 nan 0.000 0.446 68 A N -0.553 122.318 122.820 0.085 0.000 2.299 68 A HA 0.612 4.932 4.320 0.000 0.000 0.332 68 A C -0.855 176.756 177.584 0.044 0.000 1.131 68 A CA -0.552 51.542 52.037 0.095 0.000 0.844 68 A CB 1.279 20.426 19.000 0.244 0.000 1.251 68 A HN 0.111 nan 8.150 nan 0.000 0.486 69 T N 2.180 116.760 114.554 0.042 0.000 3.160 69 T HA 0.353 4.703 4.350 0.000 0.000 0.344 69 T C -0.507 174.206 174.700 0.023 0.000 0.981 69 T CA -0.254 61.871 62.100 0.042 0.000 1.170 69 T CB -0.144 68.695 68.868 -0.048 0.000 1.016 69 T HN 0.479 nan 8.240 nan 0.000 0.492 70 L N 3.017 124.337 121.223 0.161 0.000 2.380 70 L HA 0.693 5.033 4.340 0.000 0.000 0.273 70 L C 0.890 177.782 176.870 0.036 0.000 1.138 70 L CA -0.109 54.696 54.840 -0.059 0.000 0.832 70 L CB 0.809 42.768 42.059 -0.167 0.000 1.124 70 L HN 0.728 nan 8.230 nan 0.000 0.454 71 T N 1.487 116.077 114.554 0.061 0.000 2.786 71 T HA 0.629 4.979 4.350 0.000 0.000 0.316 71 T C -1.160 173.684 174.700 0.240 0.000 1.503 71 T CA -0.555 61.609 62.100 0.106 0.000 1.019 71 T CB 1.871 70.765 68.868 0.042 0.000 1.415 71 T HN 0.606 nan 8.240 nan 0.000 0.496 72 V N 0.286 120.335 119.914 0.226 0.000 3.147 72 V HA 0.831 4.951 4.120 0.000 0.000 0.306 72 V C -1.810 174.463 176.094 0.298 0.000 1.209 72 V CA -0.730 61.792 62.300 0.370 0.000 1.023 72 V CB 2.292 34.320 31.823 0.342 0.000 1.059 72 V HN 1.067 nan 8.190 nan 0.000 0.435 73 D N 2.695 123.322 120.400 0.378 0.000 2.590 73 D HA 0.314 4.954 4.640 0.000 0.000 0.280 73 D C 1.073 177.490 176.300 0.196 0.000 1.197 73 D CA -0.201 53.931 54.000 0.220 0.000 0.967 73 D CB 0.797 41.718 40.800 0.201 0.000 0.987 73 D HN 0.705 nan 8.370 nan 0.000 0.508 74 K N 0.434 120.986 120.400 0.254 0.000 2.159 74 K HA -0.333 3.987 4.320 0.000 0.000 0.217 74 K C 1.684 178.355 176.600 0.118 0.000 1.048 74 K CA 2.144 58.594 56.287 0.272 0.000 0.941 74 K CB -0.139 32.461 32.500 0.166 0.000 0.738 74 K HN 0.426 nan 8.250 nan 0.000 0.469 75 S N -0.040 115.695 115.700 0.058 0.000 2.351 75 S HA -0.144 4.326 4.470 0.000 0.000 0.220 75 S C 1.894 176.460 174.600 -0.056 0.000 1.035 75 S CA 1.503 59.706 58.200 0.005 0.000 1.031 75 S CB -0.291 62.915 63.200 0.010 0.000 0.928 75 S HN 0.390 nan 8.310 nan 0.000 0.433 76 A N 0.453 123.240 122.820 -0.054 0.000 2.261 76 A HA 0.441 4.761 4.320 0.000 0.000 0.208 76 A C 1.154 178.567 177.584 -0.285 0.000 1.223 76 A CA 1.009 52.986 52.037 -0.101 0.000 0.833 76 A CB -1.261 17.733 19.000 -0.010 0.000 0.830 76 A HN 1.382 nan 8.150 nan 0.000 0.483 77 S N -0.578 114.820 115.700 -0.502 0.000 3.477 77 S HA -0.152 4.318 4.470 0.000 0.000 0.371 77 S C 0.101 173.922 174.600 -1.299 0.000 0.965 77 S CA 1.045 58.395 58.200 -1.417 0.000 1.239 77 S CB -1.645 61.008 63.200 -0.912 0.000 0.918 77 S HN 0.779 nan 8.310 nan 0.000 0.498 78 T N 1.964 116.143 114.554 -0.624 0.000 2.912 78 T HA 0.771 5.121 4.350 0.000 0.000 0.299 78 T C -0.168 174.671 174.700 0.231 0.000 1.052 78 T CA 0.060 62.060 62.100 -0.166 0.000 0.996 78 T CB 1.869 70.674 68.868 -0.106 0.000 1.070 78 T HN 0.840 nan 8.240 nan 0.000 0.465 79 A N 2.130 125.053 122.820 0.172 0.000 2.350 79 A HA 0.948 5.268 4.320 0.000 0.000 0.318 79 A C -1.791 175.820 177.584 0.045 0.000 1.132 79 A CA -0.714 51.548 52.037 0.374 0.000 0.811 79 A CB 1.041 20.368 19.000 0.545 0.000 1.313 79 A HN 0.829 nan 8.150 nan 0.000 0.454 80 Y N -0.712 119.731 120.300 0.238 0.000 2.504 80 Y HA 0.613 5.163 4.550 0.000 0.000 0.344 80 Y C -0.213 175.460 175.900 -0.379 0.000 1.023 80 Y CA -0.529 57.583 58.100 0.021 0.000 1.020 80 Y CB 2.461 40.922 38.460 0.001 0.000 1.282 80 Y HN 0.780 nan 8.280 nan 0.000 0.454 81 M N 2.646 121.927 119.600 -0.532 0.000 2.395 81 M HA 0.497 4.977 4.480 0.000 0.000 0.307 81 M C -1.681 174.408 176.300 -0.351 0.000 1.091 81 M CA -0.375 54.457 55.300 -0.780 0.000 0.919 81 M CB 2.021 33.731 32.600 -1.484 0.000 1.662 81 M HN 0.809 nan 8.290 nan 0.000 0.440 82 E N 5.216 125.269 120.200 -0.245 0.000 2.186 82 E HA 0.445 4.795 4.350 0.000 0.000 0.255 82 E C -1.839 174.676 176.600 -0.141 0.000 0.881 82 E CA -0.502 55.808 56.400 -0.149 0.000 0.752 82 E CB 1.235 30.880 29.700 -0.091 0.000 1.176 82 E HN 0.748 nan 8.360 nan 0.000 0.421 83 L N 3.076 124.204 121.223 -0.158 0.000 2.312 83 L HA 0.470 4.811 4.340 0.000 0.000 0.281 83 L C -0.005 176.819 176.870 -0.076 0.000 1.070 83 L CA -0.434 54.332 54.840 -0.123 0.000 0.805 83 L CB 1.471 43.413 42.059 -0.196 0.000 1.174 83 L HN 0.474 nan 8.230 nan 0.000 0.434 84 S N -0.419 115.252 115.700 -0.049 0.000 2.634 84 S HA 0.574 5.044 4.470 0.000 0.000 0.296 84 S C -0.098 174.488 174.600 -0.024 0.000 1.104 84 S CA -0.481 57.697 58.200 -0.038 0.000 0.920 84 S CB 1.720 64.894 63.200 -0.043 0.000 1.111 84 S HN 0.749 nan 8.310 nan 0.000 0.493 85 S N -0.454 115.234 115.700 -0.020 0.000 3.484 85 S HA -0.176 4.294 4.470 0.000 0.000 0.384 85 S C -0.183 174.415 174.600 -0.003 0.000 0.932 85 S CA 0.049 58.241 58.200 -0.013 0.000 1.293 85 S CB -2.376 60.812 63.200 -0.019 0.000 0.919 85 S HN 0.744 nan 8.310 nan 0.000 0.540 86 L N 1.490 122.715 121.223 0.004 0.000 2.418 86 L HA 0.363 4.703 4.340 0.000 0.000 0.274 86 L C 1.251 178.137 176.870 0.027 0.000 1.135 86 L CA -0.204 54.649 54.840 0.022 0.000 0.870 86 L CB 0.319 42.395 42.059 0.029 0.000 1.154 86 L HN 0.434 nan 8.230 nan 0.000 0.462 87 R N 0.948 121.467 120.500 0.031 0.000 2.527 87 R HA 0.222 4.562 4.340 0.000 0.000 0.243 87 R C 1.359 177.689 176.300 0.049 0.000 1.206 87 R CA 0.026 56.144 56.100 0.029 0.000 1.134 87 R CB 0.474 30.786 30.300 0.020 0.000 1.347 87 R HN 0.656 nan 8.270 nan 0.000 0.580 88 S N 0.237 115.965 115.700 0.046 0.000 2.406 88 S HA -0.100 4.370 4.470 0.000 0.000 0.228 88 S C 0.941 175.585 174.600 0.074 0.000 1.020 88 S CA 1.015 59.252 58.200 0.062 0.000 0.965 88 S CB -0.117 63.112 63.200 0.049 0.000 0.798 88 S HN 0.577 nan 8.310 nan 0.000 0.488 89 E N 1.496 121.733 120.200 0.062 0.000 2.526 89 E HA 0.071 4.421 4.350 0.000 0.000 0.198 89 E C 0.749 177.409 176.600 0.101 0.000 1.091 89 E CA 0.532 56.974 56.400 0.069 0.000 0.880 89 E CB -0.319 29.409 29.700 0.046 0.000 0.873 89 E HN 0.524 nan 8.360 nan 0.000 0.527 90 D N 0.133 120.606 120.400 0.122 0.000 2.349 90 D HA -0.012 4.628 4.640 0.000 0.000 0.215 90 D C -0.079 176.377 176.300 0.259 0.000 1.016 90 D CA 0.399 54.517 54.000 0.197 0.000 0.870 90 D CB 0.036 40.932 40.800 0.161 0.000 0.917 90 D HN 0.049 nan 8.370 nan 0.000 0.524 91 T N 1.093 115.755 114.554 0.179 0.000 2.928 91 T HA 0.493 4.844 4.350 0.000 0.000 0.305 91 T C 0.354 175.122 174.700 0.113 0.000 1.035 91 T CA 0.150 62.350 62.100 0.168 0.000 1.145 91 T CB 1.242 70.186 68.868 0.126 0.000 0.963 91 T HN 0.190 nan 8.240 nan 0.000 0.545 92 A N 2.515 125.381 122.820 0.077 0.000 2.396 92 A HA 0.552 4.872 4.320 0.000 0.000 0.291 92 A C -1.650 175.819 177.584 -0.193 0.000 1.021 92 A CA -0.823 51.150 52.037 -0.106 0.000 0.563 92 A CB 0.427 19.281 19.000 -0.243 0.000 1.507 92 A HN 0.630 nan 8.150 nan 0.000 0.646 93 V N 0.487 120.186 119.914 -0.358 0.000 2.495 93 V HA 0.568 4.688 4.120 0.000 0.000 0.298 93 V C -1.418 174.307 176.094 -0.616 0.000 1.031 93 V CA -0.278 61.794 62.300 -0.380 0.000 0.871 93 V CB 1.230 32.804 31.823 -0.414 0.000 0.988 93 V HN 0.674 nan 8.190 nan 0.000 0.432 94 Y N 3.974 124.163 120.300 -0.184 0.000 2.335 94 Y HA 0.595 5.145 4.550 0.000 0.000 0.339 94 Y C -0.400 175.442 175.900 -0.096 0.000 0.987 94 Y CA -0.429 57.650 58.100 -0.035 0.000 1.140 94 Y CB 1.136 39.673 38.460 0.128 0.000 1.173 94 Y HN 0.511 nan 8.280 nan 0.000 0.486 95 Y N 2.118 122.551 120.300 0.221 0.000 2.387 95 Y HA 0.499 5.049 4.550 0.000 0.000 0.336 95 Y C 0.196 175.967 175.900 -0.216 0.000 1.067 95 Y CA -1.822 56.341 58.100 0.106 0.000 1.114 95 Y CB 1.361 40.015 38.460 0.324 0.000 1.208 95 Y HN 0.709 nan 8.280 nan 0.000 0.458 96 c N 1.238 119.664 118.600 -0.290 0.000 2.382 96 c HA 0.921 5.491 4.570 0.000 0.000 0.327 96 c C -0.060 173.676 174.090 -0.591 0.000 1.250 96 c CA -0.482 55.295 56.329 -0.921 0.000 1.707 96 c CB 0.587 42.373 42.510 -1.205 0.000 2.272 96 c HN 0.940 nan 8.230 nan 0.000 0.506 97 T N 2.807 116.945 114.554 -0.694 0.000 2.923 97 T HA 0.451 4.801 4.350 0.000 0.000 0.311 97 T C -1.034 173.323 174.700 -0.572 0.000 1.183 97 T CA -0.422 61.229 62.100 -0.748 0.000 1.020 97 T CB 1.391 69.334 68.868 -1.542 0.000 1.165 97 T HN 0.992 nan 8.240 nan 0.000 0.482 98 R N 2.896 123.107 120.500 -0.481 0.000 2.267 98 R HA 0.386 4.726 4.340 0.000 0.000 0.319 98 R C 0.295 176.321 176.300 -0.456 0.000 1.067 98 R CA -0.129 55.747 56.100 -0.373 0.000 0.936 98 R CB 0.657 30.696 30.300 -0.436 0.000 1.006 98 R HN 0.829 nan 8.270 nan 0.000 0.452 99 S N 2.092 117.523 115.700 -0.448 0.000 2.610 99 S HA 0.086 4.556 4.470 0.000 0.000 0.273 99 S C -0.298 174.225 174.600 -0.129 0.000 1.274 99 S CA -0.767 57.119 58.200 -0.523 0.000 1.023 99 S CB 1.593 64.308 63.200 -0.809 0.000 0.962 99 S HN 0.592 nan 8.310 nan 0.000 0.523 100 D N 1.103 121.446 120.400 -0.095 0.000 2.477 100 D HA 0.487 5.127 4.640 0.000 0.000 0.239 100 D C 0.943 177.272 176.300 0.049 0.000 1.102 100 D CA 0.371 54.400 54.000 0.048 0.000 0.901 100 D CB -0.148 40.632 40.800 -0.035 0.000 1.026 100 D HN 1.085 nan 8.370 nan 0.000 0.515 101 G N 3.939 112.788 108.800 0.082 0.000 2.147 101 G HA2 -0.353 3.607 3.960 0.000 0.000 0.244 101 G HA3 -0.353 3.607 3.960 0.000 0.000 0.244 101 G C 0.605 175.485 174.900 -0.034 0.000 1.005 101 G CA 0.098 45.202 45.100 0.007 0.000 0.713 101 G HN 0.700 nan 8.290 nan 0.000 0.515 102 R N -2.159 118.337 120.500 -0.007 0.000 3.422 102 R HA -0.258 4.082 4.340 0.000 0.000 0.267 102 R C 0.939 177.276 176.300 0.061 0.000 1.074 102 R CA 1.506 57.644 56.100 0.064 0.000 0.718 102 R CB -1.713 28.529 30.300 -0.097 0.000 1.157 102 R HN 0.702 nan 8.270 nan 0.000 0.440 103 N N -0.377 118.329 118.700 0.009 0.000 3.342 103 N HA 0.009 4.749 4.740 0.000 0.000 0.211 103 N C -0.978 174.525 175.510 -0.012 0.000 1.380 103 N CA -0.059 52.990 53.050 -0.001 0.000 1.192 103 N CB 0.285 38.761 38.487 -0.018 0.000 1.060 103 N HN 0.278 nan 8.380 nan 0.000 0.743 104 D N 2.479 122.861 120.400 -0.030 0.000 2.389 104 D HA 0.036 4.676 4.640 0.000 0.000 0.247 104 D C -0.431 175.815 176.300 -0.090 0.000 1.128 104 D CA 0.392 54.375 54.000 -0.028 0.000 0.884 104 D CB 0.788 41.575 40.800 -0.022 0.000 1.194 104 D HN 0.275 nan 8.370 nan 0.000 0.441 105 M N 1.944 121.504 119.600 -0.067 0.000 2.365 105 M HA 0.104 4.584 4.480 0.000 0.000 0.350 105 M C 0.086 176.347 176.300 -0.065 0.000 1.274 105 M CA -0.744 54.425 55.300 -0.217 0.000 1.252 105 M CB 0.576 33.034 32.600 -0.236 0.000 1.297 105 M HN 0.301 nan 8.290 nan 0.000 0.438 106 D N 0.261 120.577 120.400 -0.140 0.000 2.349 106 D HA 0.024 4.664 4.640 0.000 0.000 0.224 106 D C -0.489 175.779 176.300 -0.054 0.000 1.029 106 D CA 0.103 54.060 54.000 -0.072 0.000 0.879 106 D CB 0.358 41.078 40.800 -0.133 0.000 0.906 106 D HN 0.322 nan 8.370 nan 0.000 0.528 107 S N -0.805 114.833 115.700 -0.105 0.000 2.543 107 S HA 0.492 4.962 4.470 0.000 0.000 0.271 107 S C -1.637 172.934 174.600 -0.049 0.000 1.148 107 S CA -0.997 57.187 58.200 -0.026 0.000 0.914 107 S CB 0.864 63.948 63.200 -0.193 0.000 1.096 107 S HN 0.166 nan 8.310 nan 0.000 0.471 108 W N 1.072 122.263 121.300 -0.181 0.000 2.844 108 W HA 0.725 5.385 4.660 0.000 0.000 0.340 108 W C 0.569 177.026 176.519 -0.105 0.000 1.093 108 W CA -0.831 56.409 57.345 -0.175 0.000 1.212 108 W CB 0.794 30.083 29.460 -0.284 0.000 1.422 108 W HN 0.875 nan 8.180 nan 0.000 0.515 109 G N 0.673 109.559 108.800 0.144 0.000 2.616 109 G HA2 0.249 4.209 3.960 0.000 0.000 0.268 109 G HA3 0.249 4.209 3.960 0.000 0.000 0.268 109 G C 0.326 175.371 174.900 0.242 0.000 1.213 109 G CA -0.360 44.816 45.100 0.126 0.000 0.926 109 G HN 0.566 nan 8.290 nan 0.000 0.523 110 Q N -0.236 119.673 119.800 0.183 0.000 2.112 110 Q HA 0.231 4.572 4.340 0.000 0.000 0.206 110 Q C 1.350 177.568 176.000 0.363 0.000 0.987 110 Q CA 1.493 57.420 55.803 0.206 0.000 0.858 110 Q CB -0.335 28.477 28.738 0.123 0.000 0.905 110 Q HN 1.276 nan 8.270 nan 0.000 0.420 111 G N -1.600 107.372 108.800 0.286 0.000 2.484 111 G HA2 0.058 4.018 3.960 0.000 0.000 0.685 111 G HA3 0.058 4.018 3.960 0.000 0.000 0.685 111 G C -0.966 173.925 174.900 -0.015 0.000 1.294 111 G CA -0.611 44.499 45.100 0.018 0.000 0.879 111 G HN -0.015 nan 8.290 nan 0.000 0.646 112 T N 1.818 116.344 114.554 -0.047 0.000 2.879 112 T HA 0.543 4.893 4.350 0.000 0.000 0.290 112 T C -0.090 174.656 174.700 0.076 0.000 0.993 112 T CA -0.620 61.519 62.100 0.064 0.000 0.975 112 T CB 1.610 70.569 68.868 0.151 0.000 0.981 112 T HN 0.689 nan 8.240 nan 0.000 0.439 113 L N 4.964 126.221 121.223 0.057 0.000 2.295 113 L HA 0.464 4.804 4.340 0.000 0.000 0.288 113 L C -0.754 176.190 176.870 0.123 0.000 1.079 113 L CA -0.197 54.678 54.840 0.059 0.000 0.830 113 L CB 0.472 42.541 42.059 0.016 0.000 1.200 113 L HN 0.426 nan 8.230 nan 0.000 0.438 114 V N 4.744 124.790 119.914 0.219 0.000 2.328 114 V HA 0.258 4.378 4.120 0.000 0.000 0.278 114 V C 0.423 176.627 176.094 0.184 0.000 1.021 114 V CA -0.326 62.100 62.300 0.210 0.000 0.838 114 V CB 1.832 33.805 31.823 0.249 0.000 0.999 114 V HN 0.831 nan 8.190 nan 0.000 0.447 115 T N 5.235 119.869 114.554 0.133 0.000 2.791 115 T HA 0.554 4.904 4.350 0.000 0.000 0.288 115 T C -0.692 174.102 174.700 0.156 0.000 0.999 115 T CA -0.537 61.641 62.100 0.131 0.000 0.952 115 T CB 1.179 70.096 68.868 0.082 0.000 0.938 115 T HN 0.698 nan 8.240 nan 0.000 0.444 116 V N 3.465 123.472 119.914 0.154 0.000 2.334 116 V HA 0.893 5.013 4.120 0.000 0.000 0.281 116 V C -0.244 175.940 176.094 0.150 0.000 1.016 116 V CA -0.312 62.072 62.300 0.141 0.000 0.832 116 V CB 0.423 32.309 31.823 0.104 0.000 0.999 116 V HN 1.057 nan 8.190 nan 0.000 0.439 117 S N 3.256 119.064 115.700 0.180 0.000 2.579 117 S HA 0.560 5.030 4.470 0.000 0.000 0.272 117 S C 0.692 175.301 174.600 0.015 0.000 1.141 117 S CA 0.064 58.348 58.200 0.140 0.000 0.843 117 S CB 1.962 65.349 63.200 0.312 0.000 1.122 117 S HN 1.176 nan 8.310 nan 0.000 0.468 118 S N 1.651 117.323 115.700 -0.047 0.000 2.436 118 S HA 0.322 4.792 4.470 0.000 0.000 0.228 118 S C 1.288 175.757 174.600 -0.218 0.000 1.014 118 S CA 0.288 58.429 58.200 -0.099 0.000 0.950 118 S CB -0.889 62.270 63.200 -0.068 0.000 0.784 118 S HN 1.298 nan 8.310 nan 0.000 0.504 119 A N 1.798 124.407 122.820 -0.353 0.000 2.521 119 A HA 0.462 4.782 4.320 0.000 0.000 0.237 119 A C 0.358 177.465 177.584 -0.795 0.000 1.087 119 A CA 0.010 51.680 52.037 -0.611 0.000 0.777 119 A CB 0.013 18.488 19.000 -0.876 0.000 1.035 119 A HN 0.359 nan 8.150 nan 0.000 0.510 120 S N -0.540 114.783 115.700 -0.629 0.000 2.547 120 S HA 0.480 4.950 4.470 0.000 0.000 0.281 120 S C -0.201 174.259 174.600 -0.234 0.000 1.118 120 S CA -0.518 57.444 58.200 -0.397 0.000 0.947 120 S CB 1.516 64.603 63.200 -0.189 0.000 1.053 120 S HN 0.885 nan 8.310 nan 0.000 0.482 121 T N 3.065 117.598 114.554 -0.034 0.000 2.746 121 T HA -0.017 4.333 4.350 0.000 0.000 0.267 121 T C -0.000 174.785 174.700 0.142 0.000 1.022 121 T CA 1.134 63.336 62.100 0.170 0.000 1.144 121 T CB -0.316 68.621 68.868 0.116 0.000 1.061 121 T HN 0.781 nan 8.240 nan 0.000 0.470 122 K N 1.089 121.652 120.400 0.272 0.000 2.610 122 K HA 0.531 4.851 4.320 0.000 0.000 0.267 122 K C -0.180 176.676 176.600 0.426 0.000 0.943 122 K CA -0.614 55.820 56.287 0.245 0.000 0.862 122 K CB 0.743 33.349 32.500 0.177 0.000 1.376 122 K HN 0.656 nan 8.250 nan 0.000 0.412 123 G N 2.377 111.378 108.800 0.335 0.000 2.616 123 G HA2 0.504 4.464 3.960 0.000 0.000 0.268 123 G HA3 0.504 4.464 3.960 0.000 0.000 0.268 123 G C -2.373 172.689 174.900 0.269 0.000 1.213 123 G CA -1.222 44.134 45.100 0.427 0.000 0.926 123 G HN 0.543 nan 8.290 nan 0.000 0.523 124 P HA 0.372 nan 4.420 nan 0.000 0.297 124 P C -0.618 176.650 177.300 -0.054 0.000 1.307 124 P CA -0.496 62.593 63.100 -0.019 0.000 0.773 124 P CB 1.580 33.043 31.700 -0.395 0.000 1.265 125 S N -1.097 114.550 115.700 -0.090 0.000 2.536 125 S HA 0.574 5.044 4.470 0.000 0.000 0.298 125 S C -0.417 173.895 174.600 -0.480 0.000 1.083 125 S CA -0.570 57.481 58.200 -0.248 0.000 0.995 125 S CB 1.104 64.299 63.200 -0.008 0.000 1.058 125 S HN 0.387 nan 8.310 nan 0.000 0.488 126 V N 0.523 119.949 119.914 -0.813 0.000 2.680 126 V HA 0.855 4.975 4.120 0.000 0.000 0.309 126 V C -1.550 173.924 176.094 -1.033 0.000 1.052 126 V CA -0.753 61.155 62.300 -0.652 0.000 0.908 126 V CB 1.104 32.698 31.823 -0.382 0.000 1.001 126 V HN 0.696 nan 8.190 nan 0.000 0.431 127 F N 3.955 123.900 119.950 -0.009 0.000 2.574 127 F HA 0.710 5.237 4.527 0.000 0.000 0.313 127 F C -2.476 173.341 175.800 0.028 0.000 1.130 127 F CA -2.316 55.690 58.000 0.011 0.000 0.936 127 F CB 2.595 41.605 39.000 0.016 0.000 1.219 127 F HN 0.395 nan 8.300 nan 0.000 0.445 128 P HA 0.186 nan 4.420 nan 0.000 0.271 128 P C -0.726 176.677 177.300 0.171 0.000 1.218 128 P CA -0.068 63.130 63.100 0.162 0.000 0.780 128 P CB 1.219 33.002 31.700 0.137 0.000 0.901 129 L N 1.806 123.129 121.223 0.166 0.000 2.506 129 L HA 0.447 4.787 4.340 0.000 0.000 0.247 129 L C 0.788 177.733 176.870 0.125 0.000 1.141 129 L CA -0.800 54.120 54.840 0.134 0.000 0.973 129 L CB 0.567 42.710 42.059 0.141 0.000 1.319 129 L HN 0.329 nan 8.230 nan 0.000 0.455 130 A N 3.163 126.049 122.820 0.110 0.000 2.425 130 A HA 0.578 4.898 4.320 0.000 0.000 0.249 130 A C -2.068 175.561 177.584 0.075 0.000 1.084 130 A CA -0.992 51.106 52.037 0.102 0.000 0.781 130 A CB -0.228 18.829 19.000 0.096 0.000 1.019 130 A HN 0.307 nan 8.150 nan 0.000 0.490 131 P HA 0.232 nan 4.420 nan 0.000 0.268 131 P C -0.201 177.127 177.300 0.047 0.000 1.208 131 P CA 0.296 63.427 63.100 0.052 0.000 0.777 131 P CB 0.892 32.626 31.700 0.057 0.000 0.875 132 S N -0.872 114.849 115.700 0.035 0.000 2.615 132 S HA 0.218 4.688 4.470 0.000 0.000 0.268 132 S C 1.028 175.642 174.600 0.023 0.000 1.146 132 S CA -0.048 58.169 58.200 0.030 0.000 0.818 132 S CB 0.219 63.436 63.200 0.029 0.000 1.111 132 S HN 0.301 nan 8.310 nan 0.000 0.465 133 S N 1.479 117.190 115.700 0.019 0.000 2.392 133 S HA -0.218 4.252 4.470 0.000 0.000 0.232 133 S C 1.328 175.936 174.600 0.013 0.000 1.041 133 S CA 1.633 59.842 58.200 0.015 0.000 1.026 133 S CB -0.947 62.261 63.200 0.013 0.000 0.845 133 S HN 0.847 nan 8.310 nan 0.000 0.465 134 K N 2.025 122.434 120.400 0.014 0.000 2.574 134 K HA 0.077 4.397 4.320 0.000 0.000 0.193 134 K C 1.280 177.888 176.600 0.013 0.000 1.035 134 K CA 0.987 57.281 56.287 0.012 0.000 0.982 134 K CB -0.161 32.346 32.500 0.012 0.000 0.795 134 K HN 0.539 nan 8.250 nan 0.000 0.491 135 S N -0.644 115.066 115.700 0.015 0.000 2.977 135 S HA 0.144 4.614 4.470 0.000 0.000 0.250 135 S C -0.311 174.296 174.600 0.012 0.000 1.005 135 S CA -0.803 57.406 58.200 0.015 0.000 1.081 135 S CB 0.414 63.627 63.200 0.021 0.000 1.018 135 S HN -0.027 nan 8.310 nan 0.000 0.539 136 T N 2.008 116.568 114.554 0.011 0.000 3.317 136 T HA 0.369 4.719 4.350 0.000 0.000 0.361 136 T C -0.439 174.265 174.700 0.007 0.000 1.499 136 T CA -0.296 61.809 62.100 0.009 0.000 1.529 136 T CB 0.843 69.719 68.868 0.012 0.000 0.997 136 T HN 0.284 nan 8.240 nan 0.000 0.624 137 S N 2.190 117.893 115.700 0.005 0.000 2.531 137 S HA 0.552 5.023 4.470 0.000 0.000 0.279 137 S C 1.416 176.018 174.600 0.003 0.000 1.305 137 S CA 0.383 58.586 58.200 0.004 0.000 1.058 137 S CB 0.598 63.800 63.200 0.004 0.000 0.899 137 S HN 1.034 nan 8.310 nan 0.000 0.493 138 G N 3.579 112.381 108.800 0.003 0.000 2.578 138 G HA2 -0.286 3.674 3.960 0.000 0.000 0.313 138 G HA3 -0.286 3.674 3.960 0.000 0.000 0.313 138 G C 1.036 175.938 174.900 0.003 0.000 1.324 138 G CA 0.054 45.156 45.100 0.003 0.000 0.955 138 G HN 1.172 nan 8.290 nan 0.000 0.541 139 G N -0.459 108.343 108.800 0.002 0.000 2.679 139 G HA2 0.363 4.323 3.960 0.000 0.000 0.212 139 G HA3 0.363 4.323 3.960 0.000 0.000 0.212 139 G C 0.966 175.868 174.900 0.003 0.000 1.137 139 G CA 2.111 47.213 45.100 0.003 0.000 0.787 139 G HN 1.658 nan 8.290 nan 0.000 0.534 140 T N -1.323 113.230 114.554 -0.001 0.000 2.902 140 T HA 0.705 5.055 4.350 0.000 0.000 0.283 140 T C -0.319 174.377 174.700 -0.007 0.000 1.009 140 T CA -0.164 61.932 62.100 -0.007 0.000 1.051 140 T CB 1.977 70.837 68.868 -0.014 0.000 0.999 140 T HN 0.334 nan 8.240 nan 0.000 0.474 141 A N 2.318 125.129 122.820 -0.015 0.000 2.337 141 A HA 0.868 5.188 4.320 0.000 0.000 0.329 141 A C 0.126 177.684 177.584 -0.043 0.000 1.146 141 A CA -0.754 51.275 52.037 -0.014 0.000 0.800 141 A CB 1.016 20.018 19.000 0.003 0.000 1.220 141 A HN 1.414 nan 8.150 nan 0.000 0.472 142 A N 2.409 125.213 122.820 -0.028 0.000 2.312 142 A HA 0.805 5.125 4.320 0.000 0.000 0.326 142 A C -0.419 177.144 177.584 -0.036 0.000 1.172 142 A CA -0.482 51.532 52.037 -0.037 0.000 0.821 142 A CB 0.627 19.628 19.000 0.003 0.000 1.166 142 A HN 1.999 nan 8.150 nan 0.000 0.493 143 L N 0.254 121.432 121.223 -0.075 0.000 2.710 143 L HA 0.930 5.270 4.340 0.000 0.000 0.260 143 L C -0.524 176.343 176.870 -0.006 0.000 0.993 143 L CA 0.183 55.009 54.840 -0.024 0.000 0.877 143 L CB 1.434 43.471 42.059 -0.036 0.000 1.461 143 L HN 1.589 nan 8.230 nan 0.000 0.413 144 G N 0.541 109.466 108.800 0.209 0.000 2.320 144 G HA2 0.457 4.417 3.960 0.000 0.000 0.296 144 G HA3 0.457 4.417 3.960 0.000 0.000 0.296 144 G C -1.862 173.288 174.900 0.417 0.000 1.306 144 G CA -0.268 45.136 45.100 0.507 0.000 0.836 144 G HN 0.840 nan 8.290 nan 0.000 0.517 145 c N -0.299 118.513 118.600 0.353 0.000 2.391 145 c HA 0.748 5.318 4.570 0.000 0.000 0.339 145 c C -0.094 174.071 174.090 0.126 0.000 1.205 145 c CA -0.512 55.894 56.329 0.128 0.000 1.937 145 c CB 0.800 43.259 42.510 -0.085 0.000 2.341 145 c HN 0.758 nan 8.230 nan 0.000 0.516 146 L N 4.261 125.562 121.223 0.129 0.000 2.277 146 L HA 0.539 4.879 4.340 0.000 0.000 0.284 146 L C -0.451 176.481 176.870 0.104 0.000 1.028 146 L CA 0.038 54.972 54.840 0.157 0.000 0.835 146 L CB 0.764 42.968 42.059 0.241 0.000 1.215 146 L HN 0.505 nan 8.230 nan 0.000 0.425 147 V N 5.881 125.804 119.914 0.016 0.000 2.267 147 V HA 0.346 4.466 4.120 0.000 0.000 0.254 147 V C 0.662 176.747 176.094 -0.015 0.000 1.144 147 V CA -0.480 61.752 62.300 -0.114 0.000 0.992 147 V CB -0.235 31.432 31.823 -0.260 0.000 1.199 147 V HN 0.624 nan 8.190 nan 0.000 0.493 148 K N 2.463 122.929 120.400 0.110 0.000 2.098 148 K HA 0.249 4.569 4.320 0.000 0.000 0.258 148 K C -0.108 176.651 176.600 0.265 0.000 0.973 148 K CA -0.477 55.954 56.287 0.240 0.000 0.898 148 K CB 1.055 33.768 32.500 0.356 0.000 1.057 148 K HN 0.739 nan 8.250 nan 0.000 0.447 149 D N 2.205 122.792 120.400 0.311 0.000 3.441 149 D HA -0.258 4.382 4.640 0.000 0.000 0.205 149 D C -0.446 176.067 176.300 0.354 0.000 1.131 149 D CA 1.261 55.426 54.000 0.275 0.000 1.030 149 D CB -1.327 39.576 40.800 0.172 0.000 0.783 149 D HN 0.507 nan 8.370 nan 0.000 0.389 150 Y N -1.135 119.216 120.300 0.086 0.000 2.689 150 Y HA 0.793 5.343 4.550 0.000 0.000 0.333 150 Y C -1.308 174.738 175.900 0.244 0.000 1.190 150 Y CA -1.746 56.407 58.100 0.089 0.000 1.063 150 Y CB 1.744 40.093 38.460 -0.185 0.000 1.294 150 Y HN 0.112 nan 8.280 nan 0.000 0.466 151 F N 2.371 122.365 119.950 0.073 0.000 2.680 151 F HA 0.604 5.131 4.527 0.000 0.000 0.315 151 F C -3.226 172.761 175.800 0.311 0.000 1.099 151 F CA -2.087 55.953 58.000 0.066 0.000 1.033 151 F CB 2.159 41.139 39.000 -0.032 0.000 1.285 151 F HN 0.422 nan 8.300 nan 0.000 0.457 152 P HA 0.293 nan 4.420 nan 0.000 0.310 152 P C -0.821 176.456 177.300 -0.038 0.000 1.309 152 P CA -0.251 62.592 63.100 -0.429 0.000 0.769 152 P CB 1.365 32.830 31.700 -0.392 0.000 1.327 153 E N 0.074 120.144 120.200 -0.216 0.000 2.410 153 E HA 0.176 4.526 4.350 0.000 0.000 0.255 153 E C -1.826 174.808 176.600 0.056 0.000 1.194 153 E CA -0.812 55.506 56.400 -0.136 0.000 0.955 153 E CB -0.342 29.162 29.700 -0.327 0.000 0.988 153 E HN 0.429 nan 8.360 nan 0.000 0.461 154 P HA 0.200 nan 4.420 nan 0.000 0.295 154 P C -1.203 176.241 177.300 0.240 0.000 1.319 154 P CA -0.632 62.542 63.100 0.124 0.000 0.940 154 P CB 1.547 33.281 31.700 0.056 0.000 1.192 155 V N 1.565 121.590 119.914 0.184 0.000 2.313 155 V HA 0.370 4.490 4.120 0.000 0.000 0.278 155 V C -0.200 175.883 176.094 -0.019 0.000 1.017 155 V CA -0.184 62.124 62.300 0.013 0.000 0.823 155 V CB 0.590 32.161 31.823 -0.421 0.000 1.010 155 V HN 0.715 nan 8.190 nan 0.000 0.443 156 T N 5.751 120.307 114.554 0.003 0.000 2.897 156 T HA 0.605 4.955 4.350 0.000 0.000 0.294 156 T C -0.635 174.028 174.700 -0.062 0.000 1.004 156 T CA -0.164 61.927 62.100 -0.014 0.000 1.106 156 T CB 0.947 69.816 68.868 0.002 0.000 0.949 156 T HN 0.689 nan 8.240 nan 0.000 0.520 157 V N 4.557 124.433 119.914 -0.064 0.000 2.577 157 V HA 0.683 4.803 4.120 0.000 0.000 0.303 157 V C -0.137 175.891 176.094 -0.109 0.000 1.042 157 V CA -0.826 61.399 62.300 -0.125 0.000 0.872 157 V CB 1.670 33.419 31.823 -0.123 0.000 0.998 157 V HN 1.013 nan 8.190 nan 0.000 0.423 158 S N 4.044 119.635 115.700 -0.182 0.000 2.570 158 S HA 0.786 5.256 4.470 0.000 0.000 0.286 158 S C -1.783 172.685 174.600 -0.221 0.000 1.099 158 S CA -0.569 57.576 58.200 -0.092 0.000 0.913 158 S CB 1.605 64.790 63.200 -0.026 0.000 1.085 158 S HN 0.521 nan 8.310 nan 0.000 0.480 159 W N 1.700 122.997 121.300 -0.006 0.000 2.551 159 W HA 0.493 5.153 4.660 0.000 0.000 0.330 159 W C 0.175 176.712 176.519 0.030 0.000 1.063 159 W CA -0.276 57.075 57.345 0.011 0.000 1.222 159 W CB 0.674 30.130 29.460 -0.007 0.000 1.349 159 W HN 0.796 nan 8.180 nan 0.000 0.536 160 N N 1.953 120.839 118.700 0.310 0.000 2.696 160 N HA -0.224 4.516 4.740 0.000 0.000 0.271 160 N C -0.079 175.504 175.510 0.122 0.000 0.997 160 N CA 1.446 54.618 53.050 0.204 0.000 0.801 160 N CB -1.455 37.174 38.487 0.237 0.000 0.913 160 N HN 0.525 nan 8.380 nan 0.000 0.557 161 S N -1.545 114.196 115.700 0.069 0.000 3.230 161 S HA -0.090 4.380 4.470 0.000 0.000 0.309 161 S C 1.654 176.285 174.600 0.051 0.000 0.859 161 S CA 1.631 59.853 58.200 0.038 0.000 1.323 161 S CB -1.450 61.763 63.200 0.022 0.000 0.875 161 S HN 1.274 nan 8.310 nan 0.000 0.469 162 G N 1.304 110.146 108.800 0.070 0.000 3.206 162 G HA2 -0.232 3.729 3.960 0.000 0.000 0.217 162 G HA3 -0.232 3.729 3.960 0.000 0.000 0.217 162 G C 1.126 176.069 174.900 0.072 0.000 1.350 162 G CA 0.930 46.068 45.100 0.063 0.000 0.836 162 G HN 1.756 nan 8.290 nan 0.000 0.548 163 A N 0.076 122.938 122.820 0.070 0.000 1.929 163 A HA 0.095 4.415 4.320 0.000 0.000 0.221 163 A C 1.546 179.174 177.584 0.073 0.000 1.211 163 A CA 2.253 54.329 52.037 0.065 0.000 0.657 163 A CB -0.354 18.686 19.000 0.067 0.000 0.827 163 A HN 1.466 nan 8.150 nan 0.000 0.462 164 L N 1.332 122.625 121.223 0.116 0.000 2.295 164 L HA 0.370 4.710 4.340 0.000 0.000 0.288 164 L C 0.686 177.594 176.870 0.063 0.000 1.079 164 L CA 1.282 56.177 54.840 0.093 0.000 0.830 164 L CB 0.704 42.854 42.059 0.152 0.000 1.200 164 L HN 0.332 nan 8.230 nan 0.000 0.438 165 T N -1.142 113.411 114.554 -0.001 0.000 3.262 165 T HA 0.212 4.562 4.350 0.000 0.000 0.300 165 T C 0.392 175.041 174.700 -0.084 0.000 0.959 165 T CA -0.215 61.873 62.100 -0.020 0.000 0.936 165 T CB -0.032 68.836 68.868 -0.000 0.000 1.169 165 T HN 0.415 nan 8.240 nan 0.000 0.532 166 S N 0.591 116.221 115.700 -0.117 0.000 2.449 166 S HA 0.578 5.048 4.470 0.000 0.000 0.310 166 S C 1.294 175.756 174.600 -0.230 0.000 1.096 166 S CA 0.556 58.668 58.200 -0.146 0.000 1.095 166 S CB 0.510 63.650 63.200 -0.099 0.000 1.007 166 S HN 1.140 nan 8.310 nan 0.000 0.474 167 G N 2.780 111.408 108.800 -0.286 0.000 2.176 167 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 167 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 167 G C 0.071 174.632 174.900 -0.565 0.000 0.979 167 G CA 0.110 44.981 45.100 -0.382 0.000 0.641 167 G HN 1.068 nan 8.290 nan 0.000 0.530 168 V N 2.073 121.693 119.914 -0.490 0.000 2.686 168 V HA 0.490 4.610 4.120 0.000 0.000 0.295 168 V C 0.336 176.127 176.094 -0.505 0.000 1.055 168 V CA -0.226 61.820 62.300 -0.425 0.000 1.050 168 V CB 1.241 32.936 31.823 -0.214 0.000 0.984 168 V HN 0.368 nan 8.190 nan 0.000 0.482 169 H N 2.114 121.098 119.070 -0.144 0.000 3.036 169 H HA 0.257 4.814 4.556 0.000 0.000 0.295 169 H C -0.164 174.999 175.328 -0.275 0.000 1.124 169 H CA -0.312 55.572 56.048 -0.273 0.000 1.507 169 H CB 1.746 31.280 29.762 -0.381 0.000 1.591 169 H HN 0.666 nan 8.280 nan 0.000 0.510 170 T N 4.019 118.529 114.554 -0.074 0.000 2.738 170 T HA 0.351 4.701 4.350 0.000 0.000 0.298 170 T C 0.185 174.853 174.700 -0.052 0.000 0.962 170 T CA -0.436 61.685 62.100 0.034 0.000 0.972 170 T CB -0.449 68.481 68.868 0.104 0.000 0.928 170 T HN 0.129 nan 8.240 nan 0.000 0.474 171 F N 6.261 126.268 119.950 0.094 0.000 2.539 171 F HA 0.321 4.848 4.527 0.000 0.000 0.340 171 F C -1.124 174.707 175.800 0.051 0.000 1.185 171 F CA -1.620 56.420 58.000 0.067 0.000 1.333 171 F CB 0.140 39.178 39.000 0.063 0.000 1.152 171 F HN 0.456 nan 8.300 nan 0.000 0.602 172 P HA 0.226 nan 4.420 nan 0.000 0.275 172 P C -1.025 176.356 177.300 0.135 0.000 1.228 172 P CA -0.441 62.736 63.100 0.129 0.000 0.786 172 P CB 0.770 32.527 31.700 0.094 0.000 0.927 173 A N 2.301 125.163 122.820 0.070 0.000 2.425 173 A HA 0.380 4.700 4.320 0.000 0.000 0.242 173 A C -0.206 177.423 177.584 0.074 0.000 1.077 173 A CA -0.085 51.997 52.037 0.076 0.000 0.781 173 A CB 0.051 19.016 19.000 -0.059 0.000 1.020 173 A HN 0.403 nan 8.150 nan 0.000 0.494 174 V N 3.356 123.368 119.914 0.164 0.000 2.532 174 V HA 0.163 4.283 4.120 0.000 0.000 0.294 174 V C -0.717 175.531 176.094 0.256 0.000 1.036 174 V CA -0.570 61.833 62.300 0.171 0.000 0.876 174 V CB 1.520 33.409 31.823 0.110 0.000 1.012 174 V HN 0.826 nan 8.190 nan 0.000 0.432 175 L N 7.389 128.811 121.223 0.332 0.000 2.704 175 L HA 0.162 4.502 4.340 0.000 0.000 0.279 175 L C 0.988 177.894 176.870 0.060 0.000 1.147 175 L CA 0.546 55.495 54.840 0.182 0.000 0.994 175 L CB 0.103 42.252 42.059 0.151 0.000 1.332 175 L HN 0.797 nan 8.230 nan 0.000 0.471 176 Q N 2.249 122.070 119.800 0.034 0.000 2.500 176 Q HA 0.214 4.555 4.340 0.000 0.000 0.215 176 Q C 0.668 176.665 176.000 -0.005 0.000 1.062 176 Q CA -0.352 55.465 55.803 0.025 0.000 0.996 176 Q CB 0.271 29.029 28.738 0.033 0.000 1.239 176 Q HN 0.606 nan 8.270 nan 0.000 0.578 177 S N 0.591 116.291 115.700 0.001 0.000 2.695 177 S HA 0.144 4.614 4.470 0.000 0.000 0.250 177 S C 0.241 174.831 174.600 -0.018 0.000 1.355 177 S CA 0.699 58.895 58.200 -0.006 0.000 0.965 177 S CB -0.254 62.945 63.200 -0.001 0.000 0.987 177 S HN 1.420 nan 8.310 nan 0.000 0.576 178 S N -0.676 115.013 115.700 -0.018 0.000 3.513 178 S HA -0.090 4.380 4.470 0.000 0.000 0.636 178 S C 0.793 175.366 174.600 -0.044 0.000 2.452 178 S CA 0.804 58.988 58.200 -0.025 0.000 2.644 178 S CB -1.723 61.466 63.200 -0.017 0.000 0.331 178 S HN 2.056 nan 8.310 nan 0.000 1.787 179 G N -0.075 108.690 108.800 -0.058 0.000 2.944 179 G HA2 0.508 4.468 3.960 0.000 0.000 0.220 179 G HA3 0.508 4.468 3.960 0.000 0.000 0.220 179 G C 0.264 175.096 174.900 -0.114 0.000 1.100 179 G CA 0.364 45.420 45.100 -0.074 0.000 0.780 179 G HN 0.821 nan 8.290 nan 0.000 0.539 180 L N -0.221 120.933 121.223 -0.115 0.000 2.416 180 L HA 0.580 4.920 4.340 0.000 0.000 0.262 180 L C -0.300 176.371 176.870 -0.332 0.000 1.093 180 L CA -1.376 53.356 54.840 -0.178 0.000 0.801 180 L CB 0.149 42.205 42.059 -0.005 0.000 1.191 180 L HN -0.054 nan 8.230 nan 0.000 0.459 181 Y N -0.662 119.524 120.300 -0.189 0.000 2.354 181 Y HA 0.594 5.144 4.550 0.000 0.000 0.322 181 Y C 0.557 176.534 175.900 0.128 0.000 1.253 181 Y CA -0.681 57.298 58.100 -0.201 0.000 1.272 181 Y CB 1.669 39.786 38.460 -0.572 0.000 1.255 181 Y HN 0.573 nan 8.280 nan 0.000 0.500 182 S N 2.853 118.805 115.700 0.421 0.000 2.680 182 S HA 0.579 5.049 4.470 0.000 0.000 0.262 182 S C -1.763 173.001 174.600 0.273 0.000 1.138 182 S CA -0.742 57.687 58.200 0.381 0.000 1.072 182 S CB -0.393 62.943 63.200 0.227 0.000 1.097 182 S HN 0.577 nan 8.310 nan 0.000 0.468 183 L N 2.300 123.674 121.223 0.251 0.000 2.322 183 L HA 0.969 5.309 4.340 0.000 0.000 0.269 183 L C -0.264 176.685 176.870 0.133 0.000 1.012 183 L CA -0.396 54.551 54.840 0.179 0.000 0.815 183 L CB 1.684 43.854 42.059 0.184 0.000 1.295 183 L HN 0.396 nan 8.230 nan 0.000 0.438 184 S N 0.639 116.444 115.700 0.176 0.000 2.519 184 S HA 0.645 5.115 4.470 0.000 0.000 0.309 184 S C -0.791 174.027 174.600 0.363 0.000 1.100 184 S CA -0.424 57.894 58.200 0.197 0.000 1.059 184 S CB 1.148 64.414 63.200 0.111 0.000 1.008 184 S HN 0.850 nan 8.310 nan 0.000 0.478 185 S N 3.247 119.130 115.700 0.305 0.000 2.429 185 S HA 0.739 5.209 4.470 0.000 0.000 0.302 185 S C -0.722 174.179 174.600 0.502 0.000 1.115 185 S CA -0.425 58.006 58.200 0.385 0.000 1.095 185 S CB 0.527 63.909 63.200 0.302 0.000 0.987 185 S HN 0.517 nan 8.310 nan 0.000 0.474 186 V N 4.725 124.888 119.914 0.414 0.000 2.914 186 V HA 0.796 4.916 4.120 0.000 0.000 0.314 186 V C -0.548 175.523 176.094 -0.038 0.000 1.084 186 V CA -0.604 61.849 62.300 0.256 0.000 0.963 186 V CB 2.138 34.147 31.823 0.311 0.000 1.025 186 V HN 0.648 nan 8.190 nan 0.000 0.432 187 V N 2.975 122.708 119.914 -0.302 0.000 2.932 187 V HA 0.801 4.921 4.120 0.000 0.000 0.307 187 V C -0.462 175.403 176.094 -0.381 0.000 1.147 187 V CA 0.020 62.014 62.300 -0.510 0.000 0.951 187 V CB 2.744 33.939 31.823 -1.045 0.000 1.031 187 V HN 1.082 nan 8.190 nan 0.000 0.426 188 T N 3.647 118.030 114.554 -0.285 0.000 2.797 188 T HA 0.806 5.156 4.350 0.000 0.000 0.279 188 T C -0.441 174.119 174.700 -0.235 0.000 0.991 188 T CA -0.151 61.831 62.100 -0.197 0.000 0.979 188 T CB 1.214 70.034 68.868 -0.081 0.000 0.943 188 T HN 1.647 nan 8.240 nan 0.000 0.444 189 V N -0.169 119.616 119.914 -0.216 0.000 3.074 189 V HA 0.858 4.978 4.120 0.000 0.000 0.314 189 V C -3.153 172.911 176.094 -0.050 0.000 1.117 189 V CA -3.398 58.808 62.300 -0.157 0.000 1.014 189 V CB 1.514 33.206 31.823 -0.218 0.000 1.057 189 V HN 0.662 nan 8.190 nan 0.000 0.438 190 P HA 0.268 nan 4.420 nan 0.000 0.271 190 P C 0.788 178.109 177.300 0.034 0.000 1.216 190 P CA 0.302 63.409 63.100 0.013 0.000 0.771 190 P CB 1.168 32.881 31.700 0.021 0.000 0.864 191 S N 2.438 118.152 115.700 0.023 0.000 2.353 191 S HA -0.179 4.292 4.470 0.000 0.000 0.222 191 S C 1.990 176.613 174.600 0.039 0.000 1.035 191 S CA 2.070 60.288 58.200 0.031 0.000 1.025 191 S CB -0.876 62.336 63.200 0.020 0.000 0.902 191 S HN 0.694 nan 8.310 nan 0.000 0.440 192 S N 1.245 116.962 115.700 0.028 0.000 2.484 192 S HA -0.156 4.314 4.470 0.000 0.000 0.250 192 S C 1.859 176.477 174.600 0.029 0.000 0.995 192 S CA 1.796 60.010 58.200 0.024 0.000 0.967 192 S CB -0.656 62.554 63.200 0.016 0.000 0.752 192 S HN 0.659 nan 8.310 nan 0.000 0.517 193 S N 2.107 117.836 115.700 0.049 0.000 2.362 193 S HA 0.050 4.520 4.470 0.000 0.000 0.221 193 S C 1.786 176.412 174.600 0.043 0.000 1.032 193 S CA 0.842 59.076 58.200 0.056 0.000 0.973 193 S CB -1.080 62.192 63.200 0.121 0.000 0.849 193 S HN 0.516 nan 8.310 nan 0.000 0.465 194 L N 1.927 123.206 121.223 0.093 0.000 2.326 194 L HA -0.177 4.163 4.340 0.000 0.000 0.218 194 L C 2.625 179.503 176.870 0.014 0.000 1.098 194 L CA 1.461 56.351 54.840 0.083 0.000 0.778 194 L CB -1.090 41.024 42.059 0.092 0.000 0.893 194 L HN 0.594 nan 8.230 nan 0.000 0.440 195 G N -1.401 107.401 108.800 0.003 0.000 2.471 195 G HA2 -0.178 3.782 3.960 0.000 0.000 0.211 195 G HA3 -0.178 3.782 3.960 0.000 0.000 0.211 195 G C 1.646 176.525 174.900 -0.034 0.000 1.194 195 G CA 0.833 45.927 45.100 -0.010 0.000 0.816 195 G HN 0.401 nan 8.290 nan 0.000 0.545 196 T N -1.936 112.595 114.554 -0.038 0.000 3.023 196 T HA 0.134 4.484 4.350 0.000 0.000 0.266 196 T C 1.082 175.726 174.700 -0.093 0.000 1.093 196 T CA 0.672 62.742 62.100 -0.050 0.000 1.129 196 T CB 0.086 68.934 68.868 -0.033 0.000 0.899 196 T HN 0.092 nan 8.240 nan 0.000 0.491 197 Q N 1.233 120.945 119.800 -0.147 0.000 2.274 197 Q HA 0.484 4.824 4.340 0.000 0.000 0.260 197 Q C -0.744 174.965 176.000 -0.484 0.000 0.974 197 Q CA -0.157 55.465 55.803 -0.302 0.000 0.876 197 Q CB 2.039 30.570 28.738 -0.345 0.000 1.297 197 Q HN 0.363 nan 8.270 nan 0.000 0.446 198 T N 1.410 115.656 114.554 -0.513 0.000 2.940 198 T HA 0.709 5.059 4.350 0.000 0.000 0.288 198 T C -1.514 172.844 174.700 -0.571 0.000 1.033 198 T CA -0.204 61.644 62.100 -0.422 0.000 1.033 198 T CB 0.486 69.260 68.868 -0.156 0.000 1.079 198 T HN 0.345 nan 8.240 nan 0.000 0.496 199 Y N 2.797 123.165 120.300 0.113 0.000 2.470 199 Y HA 0.642 5.192 4.550 0.000 0.000 0.341 199 Y C -0.238 175.805 175.900 0.237 0.000 1.021 199 Y CA -1.437 56.787 58.100 0.207 0.000 1.025 199 Y CB 1.664 40.266 38.460 0.236 0.000 1.266 199 Y HN 0.445 nan 8.280 nan 0.000 0.448 200 I N 2.309 123.125 120.570 0.410 0.000 2.619 200 I HA 0.470 4.640 4.170 0.000 0.000 0.292 200 I C -0.317 175.761 176.117 -0.065 0.000 1.100 200 I CA -1.071 60.321 61.300 0.152 0.000 1.043 200 I CB 1.291 39.327 38.000 0.060 0.000 1.239 200 I HN 0.749 nan 8.210 nan 0.000 0.420 201 c N 3.093 121.419 118.600 -0.458 0.000 2.366 201 c HA 0.691 5.261 4.570 0.000 0.000 0.345 201 c C -0.079 173.726 174.090 -0.476 0.000 1.209 201 c CA -0.594 55.159 56.329 -0.960 0.000 2.050 201 c CB 0.204 41.873 42.510 -1.403 0.000 2.359 201 c HN 0.870 nan 8.230 nan 0.000 0.527 202 N N 1.769 120.214 118.700 -0.425 0.000 2.776 202 N HA 0.431 5.171 4.740 0.000 0.000 0.245 202 N C -0.893 174.486 175.510 -0.218 0.000 1.121 202 N CA -0.412 52.493 53.050 -0.241 0.000 0.852 202 N CB 1.462 39.857 38.487 -0.153 0.000 1.142 202 N HN 0.620 nan 8.380 nan 0.000 0.514 203 V N 2.048 121.833 119.914 -0.215 0.000 2.614 203 V HA 0.184 4.304 4.120 0.000 0.000 0.291 203 V C 0.041 176.067 176.094 -0.113 0.000 1.049 203 V CA -0.238 61.951 62.300 -0.184 0.000 1.038 203 V CB 0.991 32.685 31.823 -0.215 0.000 0.980 203 V HN 0.745 nan 8.190 nan 0.000 0.481 204 N N 3.743 122.399 118.700 -0.074 0.000 2.504 204 N HA 0.177 4.917 4.740 0.000 0.000 0.280 204 N C -1.289 174.265 175.510 0.073 0.000 1.052 204 N CA -0.530 52.515 53.050 -0.009 0.000 0.887 204 N CB 1.076 39.556 38.487 -0.012 0.000 1.323 204 N HN 0.745 nan 8.380 nan 0.000 0.509 205 H N 4.380 123.434 119.070 -0.027 0.000 2.482 205 H HA 0.322 4.878 4.556 0.000 0.000 0.231 205 H C 0.867 176.225 175.328 0.050 0.000 1.612 205 H CA -0.325 55.741 56.048 0.031 0.000 1.279 205 H CB 0.413 30.210 29.762 0.059 0.000 1.562 205 H HN 0.556 nan 8.280 nan 0.000 0.553 206 K N 2.015 122.430 120.400 0.026 0.000 2.052 206 K HA -0.163 4.158 4.320 0.000 0.000 0.215 206 K C -0.926 175.583 176.600 -0.153 0.000 1.053 206 K CA 1.823 58.082 56.287 -0.047 0.000 0.934 206 K CB -1.094 31.407 32.500 0.002 0.000 0.717 206 K HN 0.443 nan 8.250 nan 0.000 0.450 207 P HA -0.115 nan 4.420 nan 0.000 0.231 207 P C 0.312 177.431 177.300 -0.301 0.000 1.154 207 P CA 1.358 64.314 63.100 -0.241 0.000 0.762 207 P CB -0.054 31.536 31.700 -0.183 0.000 0.790 208 S N -3.590 111.898 115.700 -0.353 0.000 2.904 208 S HA 0.166 4.636 4.470 0.000 0.000 0.260 208 S C 0.846 175.397 174.600 -0.081 0.000 1.000 208 S CA 0.239 58.335 58.200 -0.174 0.000 1.274 208 S CB -1.021 62.101 63.200 -0.129 0.000 1.196 208 S HN 0.120 nan 8.310 nan 0.000 0.678 209 N N 0.929 119.580 118.700 -0.082 0.000 2.929 209 N HA -0.201 4.539 4.740 0.000 0.000 0.234 209 N C -0.290 175.213 175.510 -0.012 0.000 0.908 209 N CA 1.835 54.865 53.050 -0.034 0.000 0.993 209 N CB -2.273 36.202 38.487 -0.020 0.000 1.075 209 N HN 0.492 nan 8.380 nan 0.000 0.603 210 T N 0.761 115.317 114.554 0.003 0.000 2.939 210 T HA 0.247 4.597 4.350 0.000 0.000 0.319 210 T C 0.250 174.970 174.700 0.033 0.000 1.082 210 T CA 1.094 63.221 62.100 0.046 0.000 1.133 210 T CB 0.706 69.654 68.868 0.134 0.000 1.019 210 T HN 0.599 nan 8.240 nan 0.000 0.548 211 K N 1.419 121.822 120.400 0.004 0.000 2.579 211 K HA 0.552 4.872 4.320 0.000 0.000 0.257 211 K C -2.134 174.438 176.600 -0.046 0.000 0.950 211 K CA -0.667 55.606 56.287 -0.023 0.000 0.862 211 K CB 1.078 33.566 32.500 -0.020 0.000 1.317 211 K HN 0.360 nan 8.250 nan 0.000 0.436 212 V N 2.474 122.342 119.914 -0.077 0.000 3.007 212 V HA 0.549 4.669 4.120 0.000 0.000 0.311 212 V C -1.350 174.675 176.094 -0.115 0.000 1.120 212 V CA -0.772 61.471 62.300 -0.096 0.000 0.980 212 V CB 2.404 34.152 31.823 -0.126 0.000 1.033 212 V HN 0.885 nan 8.190 nan 0.000 0.429 213 D N 2.576 122.914 120.400 -0.103 0.000 2.408 213 D HA 0.231 4.871 4.640 0.000 0.000 0.261 213 D C -0.454 175.787 176.300 -0.099 0.000 1.190 213 D CA -0.430 53.505 54.000 -0.108 0.000 0.910 213 D CB 1.519 42.276 40.800 -0.070 0.000 1.097 213 D HN 0.231 nan 8.370 nan 0.000 0.522 214 K N 1.801 122.120 120.400 -0.136 0.000 2.316 214 K HA 0.100 4.420 4.320 0.000 0.000 0.289 214 K C 0.039 176.612 176.600 -0.045 0.000 1.070 214 K CA -0.379 55.849 56.287 -0.097 0.000 0.928 214 K CB 1.010 33.435 32.500 -0.125 0.000 1.039 214 K HN 0.196 nan 8.250 nan 0.000 0.480 215 K N 3.995 124.399 120.400 0.008 0.000 2.273 215 K HA 0.128 4.448 4.320 0.000 0.000 0.287 215 K C -0.640 176.023 176.600 0.106 0.000 1.089 215 K CA -0.506 55.819 56.287 0.064 0.000 0.909 215 K CB 0.502 33.030 32.500 0.047 0.000 1.123 215 K HN 0.186 nan 8.250 nan 0.000 0.473 216 V N 4.739 124.768 119.914 0.191 0.000 2.470 216 V HA 0.137 4.257 4.120 0.000 0.000 0.276 216 V C -0.005 176.214 176.094 0.208 0.000 1.040 216 V CA -0.117 62.316 62.300 0.221 0.000 1.008 216 V CB 0.639 32.667 31.823 0.341 0.000 0.990 216 V HN 0.803 nan 8.190 nan 0.000 0.477 217 E N 6.300 126.588 120.200 0.147 0.000 2.288 217 E HA 0.379 4.729 4.350 0.000 0.000 0.268 217 E C -2.593 174.072 176.600 0.108 0.000 0.885 217 E CA -2.226 54.246 56.400 0.119 0.000 0.767 217 E CB 2.331 32.079 29.700 0.081 0.000 1.220 217 E HN 0.439 nan 8.360 nan 0.000 0.427 218 P HA 0.027 nan 4.420 nan 0.000 0.259 218 P C -0.505 176.831 177.300 0.061 0.000 1.635 218 P CA 0.246 63.393 63.100 0.080 0.000 1.199 218 P CB 0.175 31.920 31.700 0.074 0.000 1.850 219 K N 0.000 120.437 120.400 0.062 0.000 2.780 219 K HA 0.000 4.320 4.320 0.000 0.000 0.191 219 K CA 0.000 56.317 56.287 0.050 0.000 0.838 219 K CB 0.000 32.532 32.500 0.053 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543