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 1fl9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MESLTQYIPD EFSMLRFGKK FAEILLKLHT EKAIMVYLNG DLGAGKTTLT DATA SEQUENCE RGMLQGIGHQ GNVKSPTYTL VEEYNIAGKM IYHFDLYRLA DPEELEFMGI DATA SEQUENCE RDYFNTDSIC LIEWSEKGQG ILPEADILVN IDYYDDARNI ELIAQTNLGK DATA SEQUENCE NIISAFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 E N 2.007 122.223 120.200 0.026 0.000 2.187 2 E HA 0.708 5.063 4.350 0.009 0.000 0.268 2 E C -1.034 175.586 176.600 0.034 0.000 0.896 2 E CA -0.011 56.411 56.400 0.036 0.000 0.766 2 E CB 1.841 31.572 29.700 0.050 0.000 1.142 2 E HN 0.081 nan 8.360 nan 0.000 0.408 3 S N 3.099 118.817 115.700 0.030 0.000 2.614 3 S HA 0.518 4.993 4.470 0.009 0.000 0.288 3 S C -1.013 173.598 174.600 0.018 0.000 1.137 3 S CA -0.793 57.419 58.200 0.020 0.000 0.992 3 S CB 1.336 64.542 63.200 0.010 0.000 1.026 3 S HN 0.304 nan 8.310 nan 0.000 0.486 4 L N 2.809 124.034 121.223 0.004 0.000 2.406 4 L HA 0.570 4.915 4.340 0.009 0.000 0.272 4 L C -0.568 176.279 176.870 -0.038 0.000 0.980 4 L CA -0.026 54.807 54.840 -0.011 0.000 0.831 4 L CB 1.690 43.730 42.059 -0.032 0.000 1.253 4 L HN 0.776 nan 8.230 nan 0.000 0.406 5 T N 4.565 119.099 114.554 -0.033 0.000 2.874 5 T HA 0.384 4.740 4.350 0.009 0.000 0.321 5 T C -0.319 174.344 174.700 -0.062 0.000 1.075 5 T CA -0.285 61.784 62.100 -0.051 0.000 0.966 5 T CB 0.274 69.123 68.868 -0.031 0.000 1.001 5 T HN 0.479 nan 8.240 nan 0.000 0.476 6 Q N 2.915 122.627 119.800 -0.147 0.000 2.245 6 Q HA 0.267 4.613 4.340 0.009 0.000 0.256 6 Q C -1.147 174.799 176.000 -0.090 0.000 0.942 6 Q CA -0.629 55.067 55.803 -0.178 0.000 0.896 6 Q CB 1.600 30.058 28.738 -0.467 0.000 1.272 6 Q HN 0.703 nan 8.270 nan 0.000 0.442 7 Y N 3.577 123.785 120.300 -0.153 0.000 2.452 7 Y HA 0.253 4.808 4.550 0.008 0.000 0.348 7 Y C -0.363 175.468 175.900 -0.115 0.000 0.985 7 Y CA -0.858 57.179 58.100 -0.105 0.000 1.214 7 Y CB 0.208 38.639 38.460 -0.049 0.000 1.136 7 Y HN 0.492 nan 8.280 nan 0.000 0.523 8 I N 10.828 131.253 120.570 -0.242 0.000 2.313 8 I HA 0.146 4.322 4.170 0.009 0.000 0.286 8 I C -1.716 174.121 176.117 -0.468 0.000 1.091 8 I CA -1.824 59.263 61.300 -0.356 0.000 1.216 8 I CB 1.077 38.940 38.000 -0.229 0.000 1.434 8 I HN 0.498 nan 8.210 nan 0.000 0.487 9 P HA -0.093 nan 4.420 nan 0.000 0.213 9 P C 0.235 177.425 177.300 -0.182 0.000 1.170 9 P CA 1.351 64.175 63.100 -0.460 0.000 0.893 9 P CB 0.384 31.843 31.700 -0.403 0.000 0.784 10 D N -3.311 117.026 120.400 -0.106 0.000 2.610 10 D HA 0.052 4.698 4.640 0.009 0.000 0.271 10 D C 0.715 177.002 176.300 -0.022 0.000 1.174 10 D CA -0.482 53.500 54.000 -0.030 0.000 0.949 10 D CB 1.439 42.261 40.800 0.036 0.000 1.430 10 D HN -0.248 nan 8.370 nan 0.000 0.467 11 E N 0.400 120.580 120.200 -0.033 0.000 2.169 11 E HA -0.240 4.115 4.350 0.009 0.000 0.202 11 E C 1.586 178.093 176.600 -0.154 0.000 1.016 11 E CA 1.719 58.051 56.400 -0.113 0.000 0.817 11 E CB -0.251 29.360 29.700 -0.149 0.000 0.736 11 E HN 0.378 nan 8.360 nan 0.000 0.462 12 F N -0.102 119.830 119.950 -0.031 0.000 2.216 12 F HA -0.141 4.391 4.527 0.008 0.000 0.300 12 F C 2.724 178.522 175.800 -0.005 0.000 1.085 12 F CA 1.426 59.417 58.000 -0.015 0.000 1.326 12 F CB -0.573 38.417 39.000 -0.017 0.000 1.027 12 F HN 0.085 nan 8.300 nan 0.000 0.497 13 S N -0.668 115.099 115.700 0.111 0.000 2.362 13 S HA -0.168 4.308 4.470 0.009 0.000 0.221 13 S C 2.078 176.718 174.600 0.066 0.000 1.032 13 S CA 0.797 59.038 58.200 0.069 0.000 0.973 13 S CB -0.296 62.880 63.200 -0.040 0.000 0.849 13 S HN 0.223 nan 8.310 nan 0.000 0.465 14 M N 1.256 120.846 119.600 -0.015 0.000 2.331 14 M HA -0.003 4.483 4.480 0.009 0.000 0.260 14 M C 1.363 177.705 176.300 0.070 0.000 1.072 14 M CA 1.247 56.541 55.300 -0.009 0.000 1.065 14 M CB -0.675 31.882 32.600 -0.072 0.000 1.392 14 M HN 0.367 nan 8.290 nan 0.000 0.427 15 L N -1.606 119.643 121.223 0.044 0.000 2.116 15 L HA -0.038 4.308 4.340 0.009 0.000 0.200 15 L C 2.364 179.305 176.870 0.119 0.000 1.084 15 L CA 0.752 55.615 54.840 0.038 0.000 0.766 15 L CB -0.652 41.356 42.059 -0.085 0.000 0.930 15 L HN 0.063 nan 8.230 nan 0.000 0.453 16 R N -0.555 120.045 120.500 0.166 0.000 2.105 16 R HA -0.208 4.138 4.340 0.009 0.000 0.239 16 R C 2.264 178.674 176.300 0.182 0.000 1.135 16 R CA 1.689 57.888 56.100 0.164 0.000 0.967 16 R CB -0.723 29.679 30.300 0.170 0.000 0.861 16 R HN 0.166 nan 8.270 nan 0.000 0.442 17 F N 1.272 121.278 119.950 0.093 0.000 2.046 17 F HA -0.175 4.356 4.527 0.006 0.000 0.297 17 F C 2.492 178.409 175.800 0.195 0.000 1.123 17 F CA 1.995 60.071 58.000 0.125 0.000 1.199 17 F CB -0.876 38.137 39.000 0.021 0.000 0.972 17 F HN 0.043 nan 8.300 nan 0.000 0.474 18 G N -0.117 108.849 108.800 0.276 0.000 2.529 18 G HA2 -0.426 3.539 3.960 0.009 0.000 0.219 18 G HA3 -0.426 3.539 3.960 0.009 0.000 0.219 18 G C 1.685 176.700 174.900 0.192 0.000 1.177 18 G CA 1.306 46.554 45.100 0.247 0.000 0.773 18 G HN 0.447 nan 8.290 nan 0.000 0.573 19 K N 0.922 121.379 120.400 0.095 0.000 1.991 19 K HA -0.180 4.146 4.320 0.009 0.000 0.212 19 K C 2.483 179.077 176.600 -0.009 0.000 1.049 19 K CA 2.006 58.310 56.287 0.028 0.000 0.932 19 K CB -0.254 32.255 32.500 0.016 0.000 0.717 19 K HN 0.290 nan 8.250 nan 0.000 0.441 20 K N 0.428 120.823 120.400 -0.008 0.000 2.097 20 K HA -0.199 4.126 4.320 0.009 0.000 0.206 20 K C 1.913 178.388 176.600 -0.208 0.000 1.049 20 K CA 1.577 57.808 56.287 -0.093 0.000 0.933 20 K CB -0.723 31.752 32.500 -0.043 0.000 0.717 20 K HN 0.257 nan 8.250 nan 0.000 0.442 21 F N 1.443 121.268 119.950 -0.208 0.000 2.063 21 F HA -0.260 4.271 4.527 0.006 0.000 0.298 21 F C 2.001 177.621 175.800 -0.301 0.000 1.105 21 F CA 2.106 60.056 58.000 -0.082 0.000 1.215 21 F CB -1.068 38.036 39.000 0.173 0.000 0.972 21 F HN 0.145 nan 8.300 nan 0.000 0.483 22 A N -0.519 122.156 122.820 -0.242 0.000 2.016 22 A HA -0.044 4.281 4.320 0.009 0.000 0.217 22 A C 2.122 179.546 177.584 -0.266 0.000 1.162 22 A CA 1.091 52.921 52.037 -0.345 0.000 0.662 22 A CB -0.689 18.160 19.000 -0.252 0.000 0.812 22 A HN 0.563 nan 8.150 nan 0.000 0.450 23 E N -0.224 119.847 120.200 -0.216 0.000 2.072 23 E HA -0.176 4.180 4.350 0.009 0.000 0.191 23 E C 1.665 178.143 176.600 -0.203 0.000 0.985 23 E CA 1.177 57.472 56.400 -0.174 0.000 0.801 23 E CB -0.295 29.325 29.700 -0.133 0.000 0.750 23 E HN 0.537 nan 8.360 nan 0.000 0.452 24 I N 1.305 121.704 120.570 -0.286 0.000 2.248 24 I HA -0.282 3.893 4.170 0.009 0.000 0.248 24 I C 2.233 178.203 176.117 -0.246 0.000 1.107 24 I CA 1.224 62.343 61.300 -0.301 0.000 1.373 24 I CB -0.738 36.953 38.000 -0.516 0.000 1.055 24 I HN 0.176 nan 8.210 nan 0.000 0.418 25 L N -0.456 120.598 121.223 -0.281 0.000 2.007 25 L HA -0.165 4.180 4.340 0.009 0.000 0.205 25 L C 2.354 179.111 176.870 -0.188 0.000 1.073 25 L CA 1.489 56.175 54.840 -0.257 0.000 0.744 25 L CB -0.178 41.660 42.059 -0.368 0.000 0.898 25 L HN 0.175 nan 8.230 nan 0.000 0.435 26 L N -0.296 120.824 121.223 -0.172 0.000 2.201 26 L HA -0.168 4.178 4.340 0.009 0.000 0.212 26 L C 2.369 179.187 176.870 -0.087 0.000 1.105 26 L CA 1.227 55.989 54.840 -0.131 0.000 0.775 26 L CB -0.762 41.230 42.059 -0.111 0.000 0.913 26 L HN 0.097 nan 8.230 nan 0.000 0.440 27 K N 0.404 120.749 120.400 -0.090 0.000 2.113 27 K HA -0.076 4.249 4.320 0.009 0.000 0.208 27 K C 0.525 177.106 176.600 -0.032 0.000 1.047 27 K CA 0.849 57.102 56.287 -0.058 0.000 0.928 27 K CB -0.251 32.203 32.500 -0.077 0.000 0.716 27 K HN 0.209 nan 8.250 nan 0.000 0.446 28 L N 2.257 123.445 121.223 -0.059 0.000 2.433 28 L HA 0.041 4.386 4.340 0.009 0.000 0.284 28 L C 0.585 177.432 176.870 -0.038 0.000 1.120 28 L CA -0.405 54.412 54.840 -0.039 0.000 0.879 28 L CB -0.042 41.977 42.059 -0.066 0.000 1.232 28 L HN 0.276 nan 8.230 nan 0.000 0.454 29 H N 3.756 122.796 119.070 -0.049 0.000 2.679 29 H HA 0.335 4.896 4.556 0.008 0.000 0.369 29 H C -0.602 174.707 175.328 -0.031 0.000 1.178 29 H CA 0.306 56.329 56.048 -0.041 0.000 1.419 29 H CB 1.179 30.921 29.762 -0.032 0.000 1.458 29 H HN 0.653 nan 8.280 nan 0.000 0.605 30 T N 1.330 115.360 114.554 -0.873 0.000 2.886 30 T HA 0.098 4.454 4.350 0.009 0.000 0.330 30 T C 0.549 175.087 174.700 -0.270 0.000 1.488 30 T CA -0.951 60.964 62.100 -0.307 0.000 1.054 30 T CB 2.195 70.944 68.868 -0.198 0.000 1.348 30 T HN 0.697 nan 8.240 nan 0.000 0.489 31 E N 1.463 121.648 120.200 -0.024 0.000 2.007 31 E HA 0.054 4.410 4.350 0.009 0.000 0.204 31 E C -0.079 176.524 176.600 0.004 0.000 0.933 31 E CA 0.352 56.772 56.400 0.033 0.000 0.924 31 E CB 0.153 29.883 29.700 0.050 0.000 0.868 31 E HN 0.610 nan 8.360 nan 0.000 0.535 32 K N 0.940 121.351 120.400 0.017 0.000 2.322 32 K HA 0.406 4.731 4.320 0.009 0.000 0.283 32 K C -0.387 176.211 176.600 -0.004 0.000 1.042 32 K CA -0.297 56.007 56.287 0.028 0.000 0.958 32 K CB 1.373 33.901 32.500 0.046 0.000 0.984 32 K HN 0.258 nan 8.250 nan 0.000 0.473 33 A N 3.792 126.612 122.820 0.001 0.000 2.555 33 A HA -0.005 4.321 4.320 0.009 0.000 0.233 33 A C 0.234 177.795 177.584 -0.040 0.000 1.060 33 A CA -0.235 51.785 52.037 -0.027 0.000 0.759 33 A CB -0.161 18.853 19.000 0.024 0.000 0.995 33 A HN 0.803 nan 8.150 nan 0.000 0.506 34 I N 2.675 123.215 120.570 -0.049 0.000 2.505 34 I HA 0.041 4.217 4.170 0.009 0.000 0.287 34 I C 0.313 176.422 176.117 -0.013 0.000 1.104 34 I CA 0.537 61.814 61.300 -0.038 0.000 1.387 34 I CB 0.150 38.112 38.000 -0.064 0.000 1.404 34 I HN 0.591 nan 8.210 nan 0.000 0.528 35 M N 6.917 126.525 119.600 0.013 0.000 2.472 35 M HA 0.565 5.050 4.480 0.009 0.000 0.331 35 M C -0.885 175.502 176.300 0.145 0.000 1.170 35 M CA -0.885 54.446 55.300 0.052 0.000 1.009 35 M CB 2.175 34.800 32.600 0.042 0.000 1.672 35 M HN 0.177 nan 8.290 nan 0.000 0.453 36 V N 1.271 121.284 119.914 0.164 0.000 2.686 36 V HA 0.377 4.503 4.120 0.009 0.000 0.306 36 V C -1.515 174.663 176.094 0.141 0.000 1.065 36 V CA -0.922 61.527 62.300 0.248 0.000 0.894 36 V CB 1.491 33.485 31.823 0.285 0.000 1.004 36 V HN 0.608 nan 8.190 nan 0.000 0.424 37 Y N 4.133 124.463 120.300 0.050 0.000 2.425 37 Y HA 0.547 5.104 4.550 0.012 0.000 0.347 37 Y C 0.182 176.084 175.900 0.004 0.000 0.976 37 Y CA -1.017 57.092 58.100 0.015 0.000 1.190 37 Y CB 1.263 39.733 38.460 0.018 0.000 1.136 37 Y HN 0.517 nan 8.280 nan 0.000 0.517 38 L N 5.501 126.659 121.223 -0.109 0.000 2.288 38 L HA 0.338 4.683 4.340 0.009 0.000 0.283 38 L C -0.528 176.209 176.870 -0.222 0.000 1.072 38 L CA -0.273 54.499 54.840 -0.114 0.000 0.862 38 L CB 0.018 42.017 42.059 -0.100 0.000 1.245 38 L HN 0.560 nan 8.230 nan 0.000 0.432 39 N N 2.665 121.305 118.700 -0.101 0.000 2.408 39 N HA 0.761 5.507 4.740 0.009 0.000 0.280 39 N C -0.114 175.374 175.510 -0.037 0.000 1.002 39 N CA -0.272 52.747 53.050 -0.052 0.000 0.907 39 N CB 2.347 40.907 38.487 0.121 0.000 1.161 39 N HN 0.626 nan 8.380 nan 0.000 0.488 40 G N 0.292 109.088 108.800 -0.007 0.000 2.601 40 G HA2 0.158 4.123 3.960 0.009 0.000 0.291 40 G HA3 0.158 4.123 3.960 0.009 0.000 0.291 40 G C -1.648 173.391 174.900 0.232 0.000 1.456 40 G CA -0.677 44.463 45.100 0.066 0.000 0.804 40 G HN 0.283 nan 8.290 nan 0.000 0.499 41 D N 1.250 121.762 120.400 0.187 0.000 2.346 41 D HA 0.088 4.734 4.640 0.009 0.000 0.260 41 D C 0.933 177.350 176.300 0.195 0.000 1.252 41 D CA 0.245 54.385 54.000 0.233 0.000 0.895 41 D CB 1.371 42.328 40.800 0.262 0.000 1.097 41 D HN 0.219 nan 8.370 nan 0.000 0.489 42 L N 1.980 123.387 121.223 0.307 0.000 2.667 42 L HA -0.023 4.323 4.340 0.009 0.000 0.278 42 L C 1.333 178.269 176.870 0.110 0.000 1.217 42 L CA 0.667 55.651 54.840 0.241 0.000 0.935 42 L CB -0.029 42.208 42.059 0.297 0.000 1.193 42 L HN 0.804 nan 8.230 nan 0.000 0.493 43 G N 3.261 112.071 108.800 0.016 0.000 2.207 43 G HA2 -0.102 3.863 3.960 0.009 0.000 0.216 43 G HA3 -0.102 3.863 3.960 0.009 0.000 0.216 43 G C 0.229 174.997 174.900 -0.222 0.000 1.053 43 G CA -0.080 44.988 45.100 -0.054 0.000 0.764 43 G HN 1.009 nan 8.290 nan 0.000 0.495 44 A N -0.490 122.182 122.820 -0.247 0.000 2.609 44 A HA 0.759 5.084 4.320 0.009 0.000 0.286 44 A C 1.782 179.159 177.584 -0.345 0.000 1.138 44 A CA 1.266 53.025 52.037 -0.465 0.000 0.960 44 A CB 0.086 18.947 19.000 -0.232 0.000 1.208 44 A HN 2.375 nan 8.150 nan 0.000 0.541 45 G N 0.082 108.737 108.800 -0.242 0.000 2.167 45 G HA2 -0.202 3.763 3.960 0.009 0.000 0.194 45 G HA3 -0.202 3.763 3.960 0.009 0.000 0.194 45 G C 0.619 175.438 174.900 -0.135 0.000 1.027 45 G CA 0.496 45.489 45.100 -0.178 0.000 0.717 45 G HN 0.418 nan 8.290 nan 0.000 0.501 46 K N -0.887 119.434 120.400 -0.131 0.000 2.211 46 K HA 0.098 4.424 4.320 0.009 0.000 0.201 46 K C 2.282 178.835 176.600 -0.079 0.000 1.052 46 K CA 1.393 57.606 56.287 -0.123 0.000 0.973 46 K CB 0.123 32.510 32.500 -0.190 0.000 0.766 46 K HN 0.303 nan 8.250 nan 0.000 0.466 47 T N -0.118 114.401 114.554 -0.059 0.000 3.057 47 T HA -0.017 4.339 4.350 0.009 0.000 0.254 47 T C 1.546 176.213 174.700 -0.055 0.000 1.094 47 T CA 0.669 62.750 62.100 -0.032 0.000 1.088 47 T CB 0.203 69.091 68.868 0.033 0.000 0.934 47 T HN 0.072 nan 8.240 nan 0.000 0.497 48 T N 2.068 116.579 114.554 -0.071 0.000 3.051 48 T HA 0.192 4.548 4.350 0.009 0.000 0.269 48 T C 1.682 176.346 174.700 -0.059 0.000 1.127 48 T CA 0.473 62.526 62.100 -0.077 0.000 1.107 48 T CB -0.233 68.577 68.868 -0.097 0.000 0.898 48 T HN 0.263 nan 8.240 nan 0.000 0.517 49 L N 0.353 121.548 121.223 -0.047 0.000 2.071 49 L HA -0.036 4.309 4.340 0.009 0.000 0.201 49 L C 2.721 179.586 176.870 -0.008 0.000 1.076 49 L CA 1.114 55.953 54.840 -0.000 0.000 0.755 49 L CB -0.524 41.535 42.059 -0.000 0.000 0.915 49 L HN 0.186 nan 8.230 nan 0.000 0.445 50 T N -0.805 113.704 114.554 -0.075 0.000 2.869 50 T HA -0.251 4.104 4.350 0.009 0.000 0.270 50 T C 1.866 176.472 174.700 -0.156 0.000 1.082 50 T CA 1.236 63.235 62.100 -0.169 0.000 1.123 50 T CB -0.228 68.418 68.868 -0.370 0.000 0.856 50 T HN 0.243 nan 8.240 nan 0.000 0.499 51 R N 0.341 120.782 120.500 -0.098 0.000 2.051 51 R HA 0.064 4.409 4.340 0.009 0.000 0.225 51 R C 2.986 179.247 176.300 -0.065 0.000 1.155 51 R CA 1.119 57.168 56.100 -0.085 0.000 0.945 51 R CB -0.732 29.529 30.300 -0.064 0.000 0.840 51 R HN 0.416 nan 8.270 nan 0.000 0.432 52 G N 0.548 109.325 108.800 -0.039 0.000 2.499 52 G HA2 -0.298 3.668 3.960 0.009 0.000 0.221 52 G HA3 -0.298 3.668 3.960 0.009 0.000 0.221 52 G C 1.313 176.214 174.900 0.001 0.000 1.109 52 G CA 0.689 45.783 45.100 -0.010 0.000 0.749 52 G HN 0.252 nan 8.290 nan 0.000 0.568 53 M N -0.493 119.103 119.600 -0.006 0.000 2.357 53 M HA 0.276 4.762 4.480 0.009 0.000 0.266 53 M C 2.078 178.319 176.300 -0.098 0.000 1.095 53 M CA 0.753 56.045 55.300 -0.014 0.000 1.156 53 M CB 0.104 32.743 32.600 0.066 0.000 1.365 53 M HN 0.125 nan 8.290 nan 0.000 0.447 54 L N -0.959 120.164 121.223 -0.166 0.000 2.354 54 L HA -0.017 4.328 4.340 0.009 0.000 0.212 54 L C 1.710 178.500 176.870 -0.133 0.000 1.091 54 L CA 0.829 55.504 54.840 -0.275 0.000 0.828 54 L CB -0.571 41.115 42.059 -0.622 0.000 0.973 54 L HN 0.385 nan 8.230 nan 0.000 0.461 55 Q N -0.335 119.429 119.800 -0.060 0.000 2.396 55 Q HA 0.073 4.418 4.340 0.009 0.000 0.209 55 Q C 2.135 178.126 176.000 -0.015 0.000 0.906 55 Q CA 0.586 56.389 55.803 -0.000 0.000 0.927 55 Q CB 0.386 29.119 28.738 -0.007 0.000 1.069 55 Q HN 0.473 nan 8.270 nan 0.000 0.523 56 G N 0.997 109.780 108.800 -0.027 0.000 2.395 56 G HA2 -0.186 3.780 3.960 0.009 0.000 0.214 56 G HA3 -0.186 3.780 3.960 0.009 0.000 0.214 56 G C 1.307 176.190 174.900 -0.028 0.000 1.177 56 G CA 0.183 45.274 45.100 -0.016 0.000 0.794 56 G HN 0.159 nan 8.290 nan 0.000 0.532 57 I N 1.489 122.030 120.570 -0.049 0.000 2.127 57 I HA 0.065 4.241 4.170 0.009 0.000 0.241 57 I C 1.921 178.018 176.117 -0.033 0.000 1.075 57 I CA 1.690 62.956 61.300 -0.056 0.000 1.334 57 I CB -0.500 37.449 38.000 -0.085 0.000 1.040 57 I HN 0.329 nan 8.210 nan 0.000 0.405 58 G N -0.684 108.108 108.800 -0.014 0.000 3.669 58 G HA2 -0.033 3.932 3.960 0.009 0.000 0.230 58 G HA3 -0.033 3.932 3.960 0.009 0.000 0.230 58 G C -0.102 174.826 174.900 0.046 0.000 2.671 58 G CA -0.513 44.590 45.100 0.005 0.000 0.975 58 G HN 0.441 nan 8.290 nan 0.000 0.448 59 H N 0.999 120.024 119.070 -0.076 0.000 2.488 59 H HA 0.468 5.030 4.556 0.009 0.000 0.322 59 H C -0.825 174.473 175.328 -0.049 0.000 1.078 59 H CA -0.357 55.648 56.048 -0.073 0.000 1.260 59 H CB 1.395 31.070 29.762 -0.145 0.000 1.425 59 H HN 0.045 nan 8.280 nan 0.000 0.471 60 Q N 3.660 123.181 119.800 -0.465 0.000 2.398 60 Q HA 0.400 4.745 4.340 0.009 0.000 0.251 60 Q C 0.086 175.801 176.000 -0.475 0.000 0.999 60 Q CA -0.322 55.278 55.803 -0.339 0.000 0.874 60 Q CB 1.490 30.121 28.738 -0.179 0.000 1.215 60 Q HN 1.055 nan 8.270 nan 0.000 0.470 61 G N 2.660 111.261 108.800 -0.331 0.000 2.320 61 G HA2 -0.071 3.894 3.960 0.009 0.000 0.274 61 G HA3 -0.071 3.894 3.960 0.009 0.000 0.274 61 G C -1.263 173.617 174.900 -0.033 0.000 1.324 61 G CA -1.021 43.961 45.100 -0.196 0.000 0.957 61 G HN 0.395 nan 8.290 nan 0.000 0.481 62 N N 0.462 119.212 118.700 0.084 0.000 2.455 62 N HA 0.460 5.205 4.740 0.009 0.000 0.280 62 N C 0.566 176.215 175.510 0.232 0.000 1.055 62 N CA 0.036 53.163 53.050 0.128 0.000 0.961 62 N CB 1.773 40.316 38.487 0.094 0.000 1.121 62 N HN 1.196 nan 8.380 nan 0.000 0.476 63 V N 0.357 120.364 119.914 0.155 0.000 2.390 63 V HA 0.149 4.275 4.120 0.009 0.000 0.260 63 V C 0.521 176.743 176.094 0.214 0.000 1.043 63 V CA -0.753 61.616 62.300 0.115 0.000 1.047 63 V CB -0.561 31.251 31.823 -0.018 0.000 1.066 63 V HN 0.501 nan 8.190 nan 0.000 0.481 64 K N 4.986 125.576 120.400 0.317 0.000 2.378 64 K HA 0.256 4.581 4.320 0.009 0.000 0.288 64 K C 0.200 176.943 176.600 0.238 0.000 1.057 64 K CA 0.618 57.052 56.287 0.244 0.000 0.971 64 K CB 0.514 33.139 32.500 0.209 0.000 0.975 64 K HN 0.989 nan 8.250 nan 0.000 0.475 65 S N 5.572 121.364 115.700 0.152 0.000 2.439 65 S HA 0.345 4.821 4.470 0.009 0.000 0.282 65 S C -1.579 172.936 174.600 -0.141 0.000 1.170 65 S CA -1.220 57.015 58.200 0.059 0.000 1.054 65 S CB 0.738 63.993 63.200 0.092 0.000 0.956 65 S HN 0.641 nan 8.310 nan 0.000 0.490 66 P HA -0.019 nan 4.420 nan 0.000 0.223 66 P C 1.635 178.666 177.300 -0.449 0.000 1.151 66 P CA 0.671 63.520 63.100 -0.418 0.000 0.787 66 P CB -0.224 31.251 31.700 -0.374 0.000 0.788 67 T N 0.279 114.674 114.554 -0.264 0.000 2.656 67 T HA -0.265 4.090 4.350 0.009 0.000 0.262 67 T C 1.626 176.266 174.700 -0.101 0.000 1.070 67 T CA 2.309 64.338 62.100 -0.118 0.000 1.160 67 T CB -0.859 68.016 68.868 0.013 0.000 0.855 67 T HN 0.291 nan 8.240 nan 0.000 0.456 68 Y N 0.459 120.771 120.300 0.019 0.000 2.561 68 Y HA 0.353 4.909 4.550 0.010 0.000 0.291 68 Y C 1.582 177.482 175.900 -0.001 0.000 1.141 68 Y CA 0.179 58.289 58.100 0.017 0.000 1.303 68 Y CB -1.054 37.414 38.460 0.012 0.000 1.015 68 Y HN 0.075 nan 8.280 nan 0.000 0.547 69 T N 0.244 114.527 114.554 -0.452 0.000 2.946 69 T HA 0.445 4.801 4.350 0.009 0.000 0.295 69 T C 0.496 175.077 174.700 -0.200 0.000 1.143 69 T CA 0.185 62.108 62.100 -0.294 0.000 0.944 69 T CB 0.941 69.565 68.868 -0.406 0.000 1.800 69 T HN 0.143 nan 8.240 nan 0.000 0.590 70 L N -1.414 119.697 121.223 -0.187 0.000 3.174 70 L HA 0.389 4.734 4.340 0.009 0.000 0.313 70 L C -0.568 176.218 176.870 -0.140 0.000 1.021 70 L CA -0.180 54.596 54.840 -0.107 0.000 1.269 70 L CB 0.080 42.093 42.059 -0.077 0.000 2.173 70 L HN 0.245 nan 8.230 nan 0.000 0.591 71 V N -0.015 119.758 119.914 -0.235 0.000 2.577 71 V HA 0.696 4.821 4.120 0.009 0.000 0.303 71 V C -0.998 174.951 176.094 -0.241 0.000 1.042 71 V CA -0.403 61.714 62.300 -0.304 0.000 0.872 71 V CB 2.208 33.732 31.823 -0.499 0.000 0.998 71 V HN 0.032 nan 8.190 nan 0.000 0.423 72 E N 2.627 122.688 120.200 -0.232 0.000 2.141 72 E HA 0.402 4.757 4.350 0.009 0.000 0.259 72 E C -0.586 175.737 176.600 -0.461 0.000 0.883 72 E CA -0.330 55.882 56.400 -0.313 0.000 0.744 72 E CB 1.167 30.691 29.700 -0.293 0.000 1.150 72 E HN 0.728 nan 8.360 nan 0.000 0.420 73 E N 3.296 123.301 120.200 -0.325 0.000 2.194 73 E HA 0.198 4.554 4.350 0.009 0.000 0.284 73 E C -0.638 175.682 176.600 -0.467 0.000 1.035 73 E CA -0.277 56.015 56.400 -0.179 0.000 0.836 73 E CB 0.666 30.414 29.700 0.079 0.000 1.070 73 E HN 0.383 nan 8.360 nan 0.000 0.401 74 Y N 1.511 121.785 120.300 -0.044 0.000 2.567 74 Y HA 0.420 4.975 4.550 0.009 0.000 0.333 74 Y C 0.032 175.841 175.900 -0.152 0.000 1.106 74 Y CA -1.421 56.603 58.100 -0.128 0.000 1.157 74 Y CB 1.366 39.712 38.460 -0.190 0.000 1.277 74 Y HN 0.382 nan 8.280 nan 0.000 0.490 75 N N 0.911 119.646 118.700 0.058 0.000 2.664 75 N HA 0.381 5.127 4.740 0.009 0.000 0.268 75 N C -0.399 175.112 175.510 0.001 0.000 1.222 75 N CA -0.127 52.908 53.050 -0.024 0.000 0.805 75 N CB 0.800 39.275 38.487 -0.020 0.000 1.399 75 N HN 0.508 nan 8.380 nan 0.000 0.547 76 I N -0.810 119.742 120.570 -0.031 0.000 3.194 76 I HA 0.318 4.494 4.170 0.009 0.000 0.271 76 I C 0.964 177.062 176.117 -0.032 0.000 1.150 76 I CA 0.324 61.610 61.300 -0.024 0.000 1.440 76 I CB 0.050 38.029 38.000 -0.035 0.000 1.276 76 I HN 0.391 nan 8.210 nan 0.000 0.457 77 A N 0.531 123.321 122.820 -0.050 0.000 2.643 77 A HA 0.605 4.930 4.320 0.009 0.000 0.295 77 A C 1.170 178.731 177.584 -0.040 0.000 1.065 77 A CA 0.383 52.395 52.037 -0.041 0.000 0.986 77 A CB -0.187 18.785 19.000 -0.045 0.000 1.212 77 A HN 0.610 nan 8.150 nan 0.000 0.516 78 G N -0.304 108.467 108.800 -0.047 0.000 2.213 78 G HA2 -0.220 3.746 3.960 0.009 0.000 0.236 78 G HA3 -0.220 3.746 3.960 0.009 0.000 0.236 78 G C 0.160 175.011 174.900 -0.083 0.000 0.991 78 G CA 0.277 45.348 45.100 -0.049 0.000 0.629 78 G HN 0.412 nan 8.290 nan 0.000 0.517 79 K N 1.946 122.286 120.400 -0.100 0.000 2.250 79 K HA 0.566 4.891 4.320 0.009 0.000 0.280 79 K C 0.940 177.423 176.600 -0.195 0.000 1.098 79 K CA -0.055 56.145 56.287 -0.145 0.000 0.916 79 K CB 0.343 32.762 32.500 -0.135 0.000 1.209 79 K HN 0.336 nan 8.250 nan 0.000 0.461 80 M N 5.061 124.485 119.600 -0.293 0.000 2.292 80 M HA 0.169 4.655 4.480 0.009 0.000 0.342 80 M C 0.043 175.999 176.300 -0.574 0.000 1.538 80 M CA 0.214 55.237 55.300 -0.462 0.000 1.163 80 M CB -0.038 32.157 32.600 -0.676 0.000 1.823 80 M HN 0.256 nan 8.290 nan 0.000 0.462 81 I N 3.757 124.139 120.570 -0.313 0.000 2.395 81 I HA 0.212 4.388 4.170 0.009 0.000 0.289 81 I C -0.872 175.216 176.117 -0.049 0.000 1.023 81 I CA -0.512 60.712 61.300 -0.126 0.000 1.350 81 I CB 0.494 38.536 38.000 0.069 0.000 1.409 81 I HN 0.470 nan 8.210 nan 0.000 0.507 82 Y N 4.517 124.864 120.300 0.078 0.000 2.328 82 Y HA 0.296 4.851 4.550 0.009 0.000 0.333 82 Y C 0.111 176.074 175.900 0.106 0.000 0.958 82 Y CA -0.920 57.142 58.100 -0.062 0.000 1.167 82 Y CB 0.855 39.209 38.460 -0.177 0.000 1.151 82 Y HN 0.458 nan 8.280 nan 0.000 0.470 83 H N 5.978 125.114 119.070 0.110 0.000 2.581 83 H HA 0.394 4.955 4.556 0.009 0.000 0.308 83 H C -1.502 173.965 175.328 0.231 0.000 1.040 83 H CA -0.787 55.418 56.048 0.261 0.000 1.231 83 H CB 0.432 30.357 29.762 0.271 0.000 1.396 83 H HN 0.335 nan 8.280 nan 0.000 0.467 84 F N 2.704 122.701 119.950 0.078 0.000 2.436 84 F HA 0.261 4.794 4.527 0.010 0.000 0.340 84 F C 0.007 175.752 175.800 -0.092 0.000 1.113 84 F CA -2.081 55.895 58.000 -0.039 0.000 1.022 84 F CB 0.657 39.673 39.000 0.028 0.000 1.128 84 F HN 0.441 nan 8.300 nan 0.000 0.466 85 D N 3.300 123.734 120.400 0.055 0.000 2.428 85 D HA 0.364 5.010 4.640 0.009 0.000 0.221 85 D C -0.049 176.359 176.300 0.180 0.000 1.123 85 D CA 0.016 54.051 54.000 0.059 0.000 0.869 85 D CB 0.610 41.390 40.800 -0.033 0.000 1.032 85 D HN 0.533 nan 8.370 nan 0.000 0.506 86 L N 4.032 125.409 121.223 0.257 0.000 3.035 86 L HA 0.173 4.519 4.340 0.009 0.000 0.232 86 L C 0.178 177.235 176.870 0.311 0.000 1.341 86 L CA -0.260 54.721 54.840 0.234 0.000 1.177 86 L CB -0.230 41.918 42.059 0.148 0.000 1.555 86 L HN 0.556 nan 8.230 nan 0.000 0.473 87 Y N 0.042 120.453 120.300 0.184 0.000 2.347 87 Y HA 0.066 4.621 4.550 0.009 0.000 0.274 87 Y C 2.575 178.476 175.900 0.002 0.000 1.124 87 Y CA 0.607 58.761 58.100 0.090 0.000 1.208 87 Y CB 0.199 38.772 38.460 0.188 0.000 1.142 87 Y HN 0.079 nan 8.280 nan 0.000 0.506 88 R N 1.558 122.227 120.500 0.282 0.000 2.170 88 R HA -0.160 4.185 4.340 0.009 0.000 0.242 88 R C 0.314 176.606 176.300 -0.014 0.000 1.145 88 R CA 0.806 56.967 56.100 0.103 0.000 0.984 88 R CB -1.405 28.981 30.300 0.144 0.000 0.869 88 R HN 0.413 nan 8.270 nan 0.000 0.455 89 L N 0.746 121.973 121.223 0.006 0.000 2.456 89 L HA 0.108 4.453 4.340 0.009 0.000 0.277 89 L C 0.984 177.814 176.870 -0.067 0.000 1.124 89 L CA 0.131 54.952 54.840 -0.031 0.000 0.880 89 L CB 1.078 43.135 42.059 -0.004 0.000 1.192 89 L HN 0.043 nan 8.230 nan 0.000 0.463 90 A N 3.852 126.623 122.820 -0.083 0.000 1.901 90 A HA 0.128 4.454 4.320 0.009 0.000 0.210 90 A C 0.698 178.240 177.584 -0.070 0.000 1.208 90 A CA 0.393 52.375 52.037 -0.091 0.000 0.644 90 A CB -0.070 18.874 19.000 -0.093 0.000 0.863 90 A HN 0.727 nan 8.150 nan 0.000 0.454 91 D N -0.013 120.345 120.400 -0.071 0.000 2.163 91 D HA 0.310 4.956 4.640 0.009 0.000 0.248 91 D C -1.992 174.264 176.300 -0.073 0.000 1.035 91 D CA -1.374 52.587 54.000 -0.065 0.000 0.872 91 D CB 1.411 42.167 40.800 -0.072 0.000 1.183 91 D HN 0.038 nan 8.370 nan 0.000 0.445 92 P HA -0.068 nan 4.420 nan 0.000 0.239 92 P C 0.917 178.169 177.300 -0.080 0.000 1.184 92 P CA 0.479 63.557 63.100 -0.036 0.000 0.760 92 P CB 0.601 32.304 31.700 0.005 0.000 0.884 93 E N 1.295 121.411 120.200 -0.140 0.000 2.068 93 E HA -0.234 4.122 4.350 0.009 0.000 0.207 93 E C 1.780 178.026 176.600 -0.590 0.000 1.032 93 E CA 1.510 57.741 56.400 -0.281 0.000 0.839 93 E CB -0.548 28.963 29.700 -0.316 0.000 0.758 93 E HN 0.513 nan 8.360 nan 0.000 0.457 94 E N 0.384 120.264 120.200 -0.534 0.000 2.204 94 E HA -0.090 4.265 4.350 0.009 0.000 0.194 94 E C 2.244 178.714 176.600 -0.216 0.000 0.989 94 E CA 0.299 56.396 56.400 -0.505 0.000 0.824 94 E CB -0.129 29.394 29.700 -0.296 0.000 0.756 94 E HN 0.274 nan 8.360 nan 0.000 0.477 95 L N 0.570 121.726 121.223 -0.111 0.000 2.261 95 L HA -0.167 4.179 4.340 0.009 0.000 0.216 95 L C 2.278 179.139 176.870 -0.016 0.000 1.114 95 L CA 1.013 55.840 54.840 -0.021 0.000 0.777 95 L CB -0.516 41.567 42.059 0.040 0.000 0.910 95 L HN 0.077 nan 8.230 nan 0.000 0.440 96 E N 0.403 120.653 120.200 0.082 0.000 2.127 96 E HA -0.065 4.290 4.350 0.009 0.000 0.191 96 E C 1.975 178.707 176.600 0.219 0.000 0.964 96 E CA 0.577 57.083 56.400 0.177 0.000 0.832 96 E CB -0.087 29.814 29.700 0.335 0.000 0.790 96 E HN 0.224 nan 8.360 nan 0.000 0.465 97 F N 1.216 121.083 119.950 -0.138 0.000 2.154 97 F HA -0.193 4.339 4.527 0.009 0.000 0.301 97 F C 2.199 177.855 175.800 -0.240 0.000 1.087 97 F CA 1.538 59.446 58.000 -0.154 0.000 1.274 97 F CB -0.967 37.959 39.000 -0.124 0.000 1.009 97 F HN 0.251 nan 8.300 nan 0.000 0.485 98 M N -1.456 118.055 119.600 -0.147 0.000 2.431 98 M HA 0.450 4.935 4.480 0.009 0.000 0.237 98 M C 1.741 177.654 176.300 -0.645 0.000 1.130 98 M CA 0.694 55.702 55.300 -0.486 0.000 1.002 98 M CB -0.541 31.716 32.600 -0.571 0.000 1.524 98 M HN -0.018 nan 8.290 nan 0.000 0.482 99 G N 2.173 110.723 108.800 -0.417 0.000 2.424 99 G HA2 -0.038 3.927 3.960 0.009 0.000 0.214 99 G HA3 -0.038 3.927 3.960 0.009 0.000 0.214 99 G C 1.377 176.225 174.900 -0.087 0.000 1.202 99 G CA 0.619 45.469 45.100 -0.417 0.000 0.793 99 G HN 0.421 nan 8.290 nan 0.000 0.534 100 I N 1.027 121.576 120.570 -0.035 0.000 2.353 100 I HA 0.018 4.194 4.170 0.009 0.000 0.248 100 I C 2.546 178.729 176.117 0.110 0.000 1.119 100 I CA 0.730 62.060 61.300 0.051 0.000 1.417 100 I CB -1.305 36.696 38.000 0.003 0.000 1.078 100 I HN 0.085 nan 8.210 nan 0.000 0.421 101 R N 2.171 122.747 120.500 0.126 0.000 2.082 101 R HA -0.178 4.167 4.340 0.009 0.000 0.234 101 R C 0.867 177.282 176.300 0.191 0.000 1.136 101 R CA 2.338 58.530 56.100 0.154 0.000 0.935 101 R CB -0.397 29.996 30.300 0.154 0.000 0.842 101 R HN 0.399 nan 8.270 nan 0.000 0.430 102 D N -2.372 118.218 120.400 0.318 0.000 2.516 102 D HA 0.063 4.709 4.640 0.009 0.000 0.241 102 D C 0.943 177.364 176.300 0.202 0.000 1.246 102 D CA 0.034 54.107 54.000 0.122 0.000 0.808 102 D CB -0.017 40.742 40.800 -0.068 0.000 1.147 102 D HN 0.151 nan 8.370 nan 0.000 0.527 103 Y N 0.294 120.743 120.300 0.248 0.000 2.159 103 Y HA 0.091 4.646 4.550 0.009 0.000 0.285 103 Y C 1.943 178.232 175.900 0.648 0.000 1.106 103 Y CA 0.335 58.719 58.100 0.474 0.000 1.095 103 Y CB -0.906 37.360 38.460 -0.323 0.000 1.015 103 Y HN -0.151 nan 8.280 nan 0.000 0.491 104 F N 1.046 121.220 119.950 0.374 0.000 2.604 104 F HA -0.040 4.494 4.527 0.012 0.000 0.298 104 F C 1.229 177.135 175.800 0.177 0.000 1.131 104 F CA 0.039 58.200 58.000 0.269 0.000 1.457 104 F CB -1.535 37.604 39.000 0.231 0.000 1.095 104 F HN 0.233 nan 8.300 nan 0.000 0.574 105 N N -0.474 118.419 118.700 0.321 0.000 2.202 105 N HA -0.041 4.704 4.740 0.009 0.000 0.191 105 N C 0.669 176.243 175.510 0.108 0.000 1.054 105 N CA 1.114 54.277 53.050 0.187 0.000 0.877 105 N CB -0.493 38.093 38.487 0.165 0.000 1.057 105 N HN 0.066 nan 8.380 nan 0.000 0.456 106 T N -0.453 114.142 114.554 0.068 0.000 2.770 106 T HA 0.252 4.607 4.350 0.009 0.000 0.283 106 T C -1.046 173.635 174.700 -0.031 0.000 0.988 106 T CA -0.754 61.362 62.100 0.026 0.000 0.957 106 T CB 0.933 69.822 68.868 0.034 0.000 0.930 106 T HN 0.260 nan 8.240 nan 0.000 0.443 107 D N 1.849 122.193 120.400 -0.093 0.000 2.751 107 D HA -0.153 4.492 4.640 0.009 0.000 0.233 107 D C 0.220 176.402 176.300 -0.195 0.000 1.149 107 D CA 1.301 55.165 54.000 -0.227 0.000 0.682 107 D CB -1.817 38.882 40.800 -0.169 0.000 1.068 107 D HN 0.690 nan 8.370 nan 0.000 0.429 108 S N -0.644 114.972 115.700 -0.140 0.000 2.748 108 S HA 0.811 5.286 4.470 0.009 0.000 0.299 108 S C 0.588 175.116 174.600 -0.121 0.000 1.119 108 S CA -0.946 57.166 58.200 -0.147 0.000 0.997 108 S CB 2.116 65.251 63.200 -0.107 0.000 1.223 108 S HN 0.184 nan 8.310 nan 0.000 0.541 109 I N 0.772 121.277 120.570 -0.109 0.000 2.529 109 I HA 0.247 4.422 4.170 0.009 0.000 0.284 109 I C -1.444 174.724 176.117 0.085 0.000 1.088 109 I CA -0.345 60.926 61.300 -0.048 0.000 1.062 109 I CB 1.519 39.458 38.000 -0.102 0.000 1.218 109 I HN 0.529 nan 8.210 nan 0.000 0.442 110 C N 7.199 126.606 119.300 0.178 0.000 2.239 110 C HA 0.491 4.956 4.460 0.009 0.000 0.323 110 C C 0.391 175.556 174.990 0.292 0.000 1.205 110 C CA -0.514 58.757 59.018 0.421 0.000 1.584 110 C CB -0.044 27.958 27.740 0.437 0.000 2.201 110 C HN 0.510 nan 8.230 nan 0.000 0.475 111 L N 5.362 126.833 121.223 0.414 0.000 2.259 111 L HA 0.524 4.869 4.340 0.009 0.000 0.288 111 L C -0.210 176.808 176.870 0.246 0.000 1.051 111 L CA 0.136 55.135 54.840 0.264 0.000 0.824 111 L CB 0.319 42.519 42.059 0.236 0.000 1.206 111 L HN 0.574 nan 8.230 nan 0.000 0.429 112 I N 2.599 123.072 120.570 -0.162 0.000 2.378 112 I HA 0.259 4.434 4.170 0.009 0.000 0.291 112 I C 0.039 175.978 176.117 -0.297 0.000 0.992 112 I CA -0.690 60.351 61.300 -0.432 0.000 1.154 112 I CB 1.936 39.378 38.000 -0.929 0.000 1.315 112 I HN 0.491 nan 8.210 nan 0.000 0.448 113 E N 6.488 126.612 120.200 -0.127 0.000 2.257 113 E HA 0.091 4.446 4.350 0.009 0.000 0.278 113 E C -1.317 175.246 176.600 -0.062 0.000 1.049 113 E CA 0.130 56.407 56.400 -0.205 0.000 0.876 113 E CB 0.445 30.055 29.700 -0.150 0.000 1.035 113 E HN 0.389 nan 8.360 nan 0.000 0.419 114 W N 3.439 124.717 121.300 -0.036 0.000 3.349 114 W HA -0.239 4.426 4.660 0.008 0.000 0.446 114 W C 1.307 177.836 176.519 0.016 0.000 1.804 114 W CA 0.661 58.017 57.345 0.019 0.000 0.522 114 W CB -2.134 27.374 29.460 0.080 0.000 2.872 114 W HN 0.746 nan 8.180 nan 0.000 0.543 115 S N 0.163 116.074 115.700 0.351 0.000 2.414 115 S HA -0.310 4.166 4.470 0.009 0.000 0.225 115 S C 1.544 176.319 174.600 0.292 0.000 1.041 115 S CA 1.958 60.443 58.200 0.476 0.000 1.114 115 S CB -0.475 63.140 63.200 0.691 0.000 1.064 115 S HN 0.531 nan 8.310 nan 0.000 0.420 116 E N 0.987 121.327 120.200 0.234 0.000 2.332 116 E HA -0.328 4.027 4.350 0.009 0.000 0.223 116 E C 2.104 178.750 176.600 0.078 0.000 1.095 116 E CA 2.035 58.508 56.400 0.120 0.000 0.897 116 E CB -0.287 29.457 29.700 0.073 0.000 0.763 116 E HN 0.572 nan 8.360 nan 0.000 0.464 117 K N -0.723 119.731 120.400 0.090 0.000 2.097 117 K HA -0.053 4.272 4.320 0.009 0.000 0.205 117 K C 1.186 177.820 176.600 0.056 0.000 1.050 117 K CA 1.203 57.516 56.287 0.043 0.000 0.938 117 K CB 0.167 32.687 32.500 0.033 0.000 0.718 117 K HN 0.110 nan 8.250 nan 0.000 0.442 118 G N 0.312 109.168 108.800 0.095 0.000 4.477 118 G HA2 0.103 4.068 3.960 0.009 0.000 0.319 118 G HA3 0.103 4.068 3.960 0.009 0.000 0.319 118 G C -0.155 174.813 174.900 0.114 0.000 1.391 118 G CA -0.446 44.712 45.100 0.096 0.000 1.261 118 G HN 0.202 nan 8.290 nan 0.000 0.556 119 Q N 0.191 120.041 119.800 0.083 0.000 2.291 119 Q HA 0.043 4.389 4.340 0.009 0.000 0.206 119 Q C 2.213 178.253 176.000 0.066 0.000 0.976 119 Q CA 1.484 57.329 55.803 0.070 0.000 0.875 119 Q CB 0.310 29.075 28.738 0.044 0.000 0.927 119 Q HN 0.487 nan 8.270 nan 0.000 0.450 120 G N 0.020 108.863 108.800 0.073 0.000 2.763 120 G HA2 0.048 4.013 3.960 0.009 0.000 0.205 120 G HA3 0.048 4.013 3.960 0.009 0.000 0.205 120 G C 1.181 176.140 174.900 0.097 0.000 1.137 120 G CA 0.106 45.249 45.100 0.072 0.000 0.839 120 G HN 0.195 nan 8.290 nan 0.000 0.596 121 I N 1.163 121.806 120.570 0.121 0.000 2.494 121 I HA 0.230 4.405 4.170 0.009 0.000 0.250 121 I C 0.959 177.233 176.117 0.262 0.000 1.112 121 I CA -0.305 61.092 61.300 0.162 0.000 1.438 121 I CB -1.044 37.043 38.000 0.145 0.000 1.111 121 I HN -0.096 nan 8.210 nan 0.000 0.431 122 L N 3.790 125.172 121.223 0.266 0.000 2.698 122 L HA 0.064 4.409 4.340 0.009 0.000 0.272 122 L C -1.852 175.139 176.870 0.201 0.000 1.154 122 L CA -1.145 53.895 54.840 0.333 0.000 0.964 122 L CB -0.819 41.384 42.059 0.239 0.000 1.272 122 L HN 0.033 nan 8.230 nan 0.000 0.483 123 P HA -0.101 nan 4.420 nan 0.000 0.272 123 P C -0.155 177.159 177.300 0.023 0.000 1.243 123 P CA -0.318 62.804 63.100 0.036 0.000 0.803 123 P CB 0.413 32.070 31.700 -0.071 0.000 0.974 124 E N 0.074 120.270 120.200 -0.006 0.000 2.415 124 E HA 0.245 4.601 4.350 0.009 0.000 0.262 124 E C -0.797 175.767 176.600 -0.060 0.000 1.038 124 E CA -0.467 55.903 56.400 -0.049 0.000 0.921 124 E CB 0.287 29.965 29.700 -0.038 0.000 0.950 124 E HN 0.433 nan 8.360 nan 0.000 0.438 125 A N 4.071 126.794 122.820 -0.162 0.000 2.260 125 A HA 0.176 4.501 4.320 0.009 0.000 0.314 125 A C 0.383 177.932 177.584 -0.058 0.000 1.257 125 A CA -0.602 51.379 52.037 -0.092 0.000 0.871 125 A CB 0.630 19.407 19.000 -0.372 0.000 1.166 125 A HN 0.802 nan 8.150 nan 0.000 0.522 126 D N 2.205 122.613 120.400 0.014 0.000 2.234 126 D HA -0.004 4.642 4.640 0.009 0.000 0.205 126 D C 0.438 176.771 176.300 0.054 0.000 0.962 126 D CA 0.896 54.910 54.000 0.023 0.000 0.855 126 D CB 0.314 41.131 40.800 0.029 0.000 0.951 126 D HN 0.418 nan 8.370 nan 0.000 0.500 127 I N 0.734 121.366 120.570 0.103 0.000 2.646 127 I HA 0.293 4.469 4.170 0.009 0.000 0.299 127 I C -0.928 175.282 176.117 0.156 0.000 1.036 127 I CA -0.878 60.510 61.300 0.147 0.000 1.074 127 I CB 2.591 40.733 38.000 0.237 0.000 1.258 127 I HN -0.187 nan 8.210 nan 0.000 0.430 128 L N 5.696 126.990 121.223 0.118 0.000 2.343 128 L HA 0.394 4.740 4.340 0.009 0.000 0.278 128 L C -0.442 176.478 176.870 0.084 0.000 0.996 128 L CA -0.476 54.434 54.840 0.117 0.000 0.831 128 L CB 1.822 43.916 42.059 0.057 0.000 1.232 128 L HN 0.196 nan 8.230 nan 0.000 0.413 129 V N 3.299 123.267 119.914 0.091 0.000 2.320 129 V HA 0.360 4.485 4.120 0.009 0.000 0.265 129 V C -0.353 175.735 176.094 -0.009 0.000 1.048 129 V CA -0.557 61.736 62.300 -0.011 0.000 0.865 129 V CB 0.512 32.298 31.823 -0.060 0.000 1.043 129 V HN 0.630 nan 8.190 nan 0.000 0.474 130 N N 4.823 123.509 118.700 -0.023 0.000 2.446 130 N HA 0.646 5.392 4.740 0.009 0.000 0.265 130 N C -0.757 174.733 175.510 -0.032 0.000 0.975 130 N CA -0.325 52.721 53.050 -0.005 0.000 0.928 130 N CB 1.768 40.262 38.487 0.012 0.000 1.160 130 N HN 0.524 nan 8.380 nan 0.000 0.495 131 I N 0.364 120.924 120.570 -0.016 0.000 2.404 131 I HA 0.405 4.580 4.170 0.009 0.000 0.293 131 I C -0.249 175.907 176.117 0.066 0.000 0.992 131 I CA -0.712 60.580 61.300 -0.014 0.000 1.149 131 I CB 1.643 39.611 38.000 -0.053 0.000 1.315 131 I HN 0.256 nan 8.210 nan 0.000 0.446 132 D N 5.016 125.469 120.400 0.088 0.000 2.757 132 D HA 0.597 5.243 4.640 0.009 0.000 0.249 132 D C -1.618 174.821 176.300 0.232 0.000 1.168 132 D CA -0.143 53.944 54.000 0.144 0.000 0.870 132 D CB 1.337 42.174 40.800 0.063 0.000 1.411 132 D HN 0.431 nan 8.370 nan 0.000 0.525 133 Y N 2.481 122.820 120.300 0.066 0.000 2.573 133 Y HA 0.352 4.907 4.550 0.008 0.000 0.328 133 Y C -1.472 174.532 175.900 0.174 0.000 1.170 133 Y CA -1.078 57.081 58.100 0.099 0.000 1.078 133 Y CB 0.081 38.568 38.460 0.044 0.000 1.341 133 Y HN 0.365 nan 8.280 nan 0.000 0.459 134 Y N 1.034 120.894 120.300 -0.733 0.000 2.652 134 Y HA 0.461 5.017 4.550 0.009 0.000 0.274 134 Y C 0.081 175.760 175.900 -0.369 0.000 1.148 134 Y CA 0.883 58.531 58.100 -0.754 0.000 1.219 134 Y CB 0.504 38.734 38.460 -0.383 0.000 1.337 134 Y HN 0.571 nan 8.280 nan 0.000 0.490 135 D N -0.083 120.035 120.400 -0.470 0.000 3.203 135 D HA 0.084 4.730 4.640 0.009 0.000 0.249 135 D C 0.987 177.236 176.300 -0.085 0.000 1.522 135 D CA 1.341 55.096 54.000 -0.408 0.000 1.248 135 D CB 0.343 40.745 40.800 -0.663 0.000 1.126 135 D HN 0.342 nan 8.370 nan 0.000 0.326 136 D N 0.291 120.661 120.400 -0.049 0.000 3.084 136 D HA 0.238 4.884 4.640 0.009 0.000 0.294 136 D C 0.540 176.880 176.300 0.066 0.000 1.165 136 D CA 0.044 54.055 54.000 0.018 0.000 1.008 136 D CB 0.209 41.011 40.800 0.003 0.000 1.266 136 D HN 0.108 nan 8.370 nan 0.000 0.449 137 A N 1.273 124.158 122.820 0.109 0.000 2.425 137 A HA 0.454 4.779 4.320 0.009 0.000 0.249 137 A C -0.063 177.651 177.584 0.218 0.000 1.084 137 A CA 0.024 52.168 52.037 0.178 0.000 0.781 137 A CB 0.220 19.585 19.000 0.607 0.000 1.019 137 A HN 0.033 nan 8.150 nan 0.000 0.490 138 R N 1.592 122.182 120.500 0.149 0.000 2.562 138 R HA 0.432 4.778 4.340 0.009 0.000 0.298 138 R C -0.672 175.695 176.300 0.112 0.000 0.961 138 R CA -0.573 55.627 56.100 0.167 0.000 0.881 138 R CB 1.373 31.709 30.300 0.059 0.000 1.159 138 R HN 0.732 nan 8.270 nan 0.000 0.450 139 N N 2.822 121.584 118.700 0.104 0.000 2.407 139 N HA 0.267 5.013 4.740 0.009 0.000 0.277 139 N C -1.201 174.282 175.510 -0.045 0.000 0.995 139 N CA -0.573 52.506 53.050 0.048 0.000 0.903 139 N CB 1.024 39.553 38.487 0.070 0.000 1.218 139 N HN 0.385 nan 8.380 nan 0.000 0.487 140 I N 2.391 122.873 120.570 -0.147 0.000 2.342 140 I HA 0.239 4.415 4.170 0.009 0.000 0.291 140 I C 0.016 176.040 176.117 -0.156 0.000 1.010 140 I CA -0.748 60.414 61.300 -0.230 0.000 1.308 140 I CB 0.970 38.652 38.000 -0.531 0.000 1.400 140 I HN 0.553 nan 8.210 nan 0.000 0.488 141 E N 7.242 127.379 120.200 -0.104 0.000 2.141 141 E HA 0.402 4.757 4.350 0.009 0.000 0.259 141 E C -1.570 174.997 176.600 -0.055 0.000 0.883 141 E CA -0.249 56.112 56.400 -0.065 0.000 0.744 141 E CB 0.691 30.372 29.700 -0.032 0.000 1.150 141 E HN 0.487 nan 8.360 nan 0.000 0.420 142 L N 6.375 127.564 121.223 -0.056 0.000 2.276 142 L HA 0.523 4.868 4.340 0.009 0.000 0.286 142 L C -0.725 176.150 176.870 0.009 0.000 1.024 142 L CA -0.588 54.233 54.840 -0.031 0.000 0.826 142 L CB 0.678 42.693 42.059 -0.073 0.000 1.211 142 L HN 0.612 nan 8.230 nan 0.000 0.422 143 I N 2.488 123.076 120.570 0.030 0.000 2.846 143 I HA 0.605 4.780 4.170 0.009 0.000 0.307 143 I C 0.176 176.325 176.117 0.054 0.000 1.053 143 I CA -0.366 60.955 61.300 0.035 0.000 1.050 143 I CB 2.167 40.178 38.000 0.019 0.000 1.239 143 I HN 0.556 nan 8.210 nan 0.000 0.439 144 A N 2.807 125.656 122.820 0.048 0.000 2.256 144 A HA 0.637 4.963 4.320 0.009 0.000 0.318 144 A C 0.060 177.660 177.584 0.026 0.000 1.103 144 A CA -0.128 51.941 52.037 0.052 0.000 0.860 144 A CB 1.265 20.297 19.000 0.052 0.000 1.182 144 A HN 0.819 nan 8.150 nan 0.000 0.501 145 Q N -1.241 118.571 119.800 0.021 0.000 2.046 145 Q HA 0.176 4.522 4.340 0.009 0.000 0.226 145 Q C -0.459 175.543 176.000 0.003 0.000 0.755 145 Q CA 0.312 56.115 55.803 -0.001 0.000 0.924 145 Q CB 1.259 29.982 28.738 -0.027 0.000 1.188 145 Q HN 0.808 nan 8.270 nan 0.000 0.450 146 T N -1.178 113.386 114.554 0.016 0.000 2.669 146 T HA 0.229 4.584 4.350 0.009 0.000 0.283 146 T C 0.233 174.946 174.700 0.022 0.000 1.019 146 T CA -0.607 61.502 62.100 0.015 0.000 1.039 146 T CB 0.973 69.850 68.868 0.015 0.000 1.374 146 T HN -0.007 nan 8.240 nan 0.000 0.523 147 N N 0.251 118.962 118.700 0.019 0.000 2.300 147 N HA 0.043 4.789 4.740 0.009 0.000 0.179 147 N C 1.936 177.461 175.510 0.025 0.000 1.016 147 N CA 0.643 53.706 53.050 0.021 0.000 0.876 147 N CB -0.088 38.410 38.487 0.017 0.000 0.979 147 N HN 0.493 nan 8.380 nan 0.000 0.432 148 L N -2.434 118.803 121.223 0.023 0.000 2.354 148 L HA 0.442 4.788 4.340 0.009 0.000 0.212 148 L C 2.082 178.974 176.870 0.037 0.000 1.091 148 L CA 0.663 55.517 54.840 0.023 0.000 0.828 148 L CB -0.552 41.514 42.059 0.011 0.000 0.973 148 L HN -0.042 nan 8.230 nan 0.000 0.461 149 G N 0.736 109.562 108.800 0.043 0.000 2.450 149 G HA2 -0.270 3.696 3.960 0.009 0.000 0.220 149 G HA3 -0.270 3.696 3.960 0.009 0.000 0.220 149 G C 1.603 176.551 174.900 0.080 0.000 1.130 149 G CA 0.953 46.095 45.100 0.070 0.000 0.760 149 G HN 0.383 nan 8.290 nan 0.000 0.557 150 K N 0.563 120.998 120.400 0.058 0.000 2.097 150 K HA -0.030 4.296 4.320 0.009 0.000 0.205 150 K C 2.160 178.799 176.600 0.064 0.000 1.050 150 K CA 1.256 57.578 56.287 0.058 0.000 0.938 150 K CB 0.018 32.543 32.500 0.040 0.000 0.718 150 K HN 0.321 nan 8.250 nan 0.000 0.442 151 N N 0.325 119.057 118.700 0.053 0.000 2.415 151 N HA -0.051 4.695 4.740 0.009 0.000 0.176 151 N C 1.576 177.115 175.510 0.049 0.000 1.042 151 N CA 0.806 53.882 53.050 0.044 0.000 0.902 151 N CB 0.075 38.575 38.487 0.021 0.000 0.986 151 N HN 0.209 nan 8.380 nan 0.000 0.447 152 I N 0.695 121.306 120.570 0.069 0.000 2.546 152 I HA -0.049 4.127 4.170 0.009 0.000 0.255 152 I C 2.166 178.431 176.117 0.246 0.000 1.163 152 I CA 0.695 62.042 61.300 0.078 0.000 1.457 152 I CB -0.152 37.891 38.000 0.071 0.000 1.092 152 I HN -0.042 nan 8.210 nan 0.000 0.434 153 I N 0.555 121.279 120.570 0.257 0.000 2.235 153 I HA -0.199 3.976 4.170 0.009 0.000 0.241 153 I C 2.613 178.865 176.117 0.226 0.000 1.085 153 I CA 1.330 62.805 61.300 0.291 0.000 1.378 153 I CB -0.207 37.899 38.000 0.177 0.000 1.076 153 I HN 0.230 nan 8.210 nan 0.000 0.415 154 S N 1.597 117.379 115.700 0.137 0.000 2.359 154 S HA -0.195 4.281 4.470 0.009 0.000 0.224 154 S C 2.279 176.935 174.600 0.093 0.000 1.035 154 S CA 1.107 59.367 58.200 0.100 0.000 1.018 154 S CB -0.796 62.442 63.200 0.064 0.000 0.876 154 S HN 0.477 nan 8.310 nan 0.000 0.448 155 A N 1.480 124.336 122.820 0.060 0.000 1.917 155 A HA -0.099 4.227 4.320 0.009 0.000 0.219 155 A C 1.878 179.442 177.584 -0.034 0.000 1.182 155 A CA 1.615 53.644 52.037 -0.014 0.000 0.633 155 A CB -1.221 17.733 19.000 -0.076 0.000 0.819 155 A HN 0.412 nan 8.150 nan 0.000 0.448 156 F N 1.670 121.630 119.950 0.018 0.000 2.225 156 F HA -0.160 4.370 4.527 0.005 0.000 0.302 156 F C 1.733 177.542 175.800 0.015 0.000 1.068 156 F CA 0.921 58.928 58.000 0.012 0.000 1.327 156 F CB -0.465 38.559 39.000 0.040 0.000 1.043 156 F HN 0.113 nan 8.300 nan 0.000 0.506 157 S N 0.000 115.832 115.700 0.221 0.000 2.498 157 S HA 0.000 4.475 4.470 0.009 0.000 0.327 157 S CA 0.000 58.290 58.200 0.149 0.000 1.107 157 S CB 0.000 63.264 63.200 0.107 0.000 0.593 157 S HN 0.000 nan 8.310 nan 0.000 0.517