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 2qrn_1_C DATA FIRST_RESID 20 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLCEDWE VVPEPVARWC NVQSXXXXXX DATA SEQUENCE XXXXXXXNGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNGKLKDA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESECMNE TEWTIYQDWH DWMNNQFGQS DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLKTNFDYLQ EVPILTLDVN EDFKDKYESL VEKVKEFLST L 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.287 176.300 -0.022 0.000 0.893 20 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 20 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 21 I N 2.792 123.346 120.570 -0.026 0.000 2.532 21 I HA 0.262 4.433 4.170 0.002 0.000 0.292 21 I C 0.349 176.411 176.117 -0.091 0.000 1.014 21 I CA -0.423 60.849 61.300 -0.046 0.000 1.340 21 I CB 1.113 39.090 38.000 -0.038 0.000 1.422 21 I HN -0.280 nan 8.210 nan 0.000 0.528 22 K N 5.048 125.370 120.400 -0.129 0.000 2.297 22 K HA 0.262 4.583 4.320 0.002 0.000 0.286 22 K C -0.733 175.684 176.600 -0.305 0.000 1.053 22 K CA -0.360 55.814 56.287 -0.188 0.000 0.940 22 K CB 0.678 33.061 32.500 -0.195 0.000 1.019 22 K HN 0.396 nan 8.250 nan 0.000 0.475 23 K N 3.727 123.942 120.400 -0.308 0.000 2.293 23 K HA 0.353 4.674 4.320 0.002 0.000 0.267 23 K C -0.545 175.774 176.600 -0.469 0.000 1.010 23 K CA -0.488 55.499 56.287 -0.500 0.000 0.875 23 K CB 0.960 33.215 32.500 -0.409 0.000 1.106 23 K HN 0.279 nan 8.250 nan 0.000 0.450 24 I N 1.702 121.895 120.570 -0.627 0.000 2.404 24 I HA 0.230 4.401 4.170 0.002 0.000 0.293 24 I C 0.109 176.086 176.117 -0.233 0.000 0.992 24 I CA -0.475 60.593 61.300 -0.386 0.000 1.149 24 I CB 1.651 39.335 38.000 -0.526 0.000 1.315 24 I HN 0.498 nan 8.210 nan 0.000 0.446 25 S N 6.671 122.387 115.700 0.027 0.000 2.489 25 S HA 0.656 5.127 4.470 0.002 0.000 0.291 25 S C -0.426 174.320 174.600 0.244 0.000 1.151 25 S CA -0.567 57.757 58.200 0.208 0.000 1.082 25 S CB 0.668 64.048 63.200 0.300 0.000 1.019 25 S HN 0.408 nan 8.310 nan 0.000 0.492 26 I N 4.748 125.502 120.570 0.306 0.000 2.347 26 I HA 0.310 4.481 4.170 0.002 0.000 0.283 26 I C -0.051 176.254 176.117 0.314 0.000 1.058 26 I CA -0.514 60.971 61.300 0.308 0.000 1.202 26 I CB 0.782 38.986 38.000 0.340 0.000 1.386 26 I HN 0.514 nan 8.210 nan 0.000 0.475 27 E N 4.467 124.853 120.200 0.310 0.000 2.313 27 E HA 0.722 5.073 4.350 0.002 0.000 0.272 27 E C 0.193 177.075 176.600 0.471 0.000 1.038 27 E CA -0.234 56.402 56.400 0.392 0.000 0.863 27 E CB 2.308 32.188 29.700 0.301 0.000 1.060 27 E HN 0.757 nan 8.360 nan 0.000 0.402 28 G N 1.663 110.781 108.800 0.530 0.000 2.506 28 G HA2 0.111 4.072 3.960 0.002 0.000 0.292 28 G HA3 0.111 4.072 3.960 0.002 0.000 0.292 28 G C -0.546 174.469 174.900 0.192 0.000 1.425 28 G CA -0.703 44.622 45.100 0.375 0.000 0.788 28 G HN 0.340 nan 8.290 nan 0.000 0.490 29 N N -0.983 117.696 118.700 -0.035 0.000 2.374 29 N HA 0.356 5.097 4.740 0.002 0.000 0.284 29 N C 0.405 176.005 175.510 0.150 0.000 1.280 29 N CA -0.599 52.392 53.050 -0.097 0.000 0.963 29 N CB 0.461 38.888 38.487 -0.099 0.000 1.141 29 N HN 0.392 nan 8.380 nan 0.000 0.565 30 I N 1.248 121.931 120.570 0.188 0.000 2.471 30 I HA 0.083 4.254 4.170 0.002 0.000 0.286 30 I C 1.075 177.273 176.117 0.136 0.000 1.079 30 I CA 0.201 61.637 61.300 0.227 0.000 1.398 30 I CB 0.446 38.609 38.000 0.271 0.000 1.403 30 I HN 0.680 nan 8.210 nan 0.000 0.530 31 A N 4.661 127.551 122.820 0.116 0.000 2.887 31 A HA -0.253 4.068 4.320 0.002 0.000 0.257 31 A C 1.689 179.294 177.584 0.035 0.000 1.372 31 A CA 0.939 53.012 52.037 0.059 0.000 0.879 31 A CB -1.856 17.174 19.000 0.049 0.000 1.082 31 A HN 0.981 nan 8.150 nan 0.000 0.703 32 A N -0.997 121.857 122.820 0.057 0.000 1.898 32 A HA 0.432 4.753 4.320 0.002 0.000 0.216 32 A C 2.498 180.082 177.584 0.001 0.000 1.181 32 A CA 2.149 54.213 52.037 0.045 0.000 0.620 32 A CB -0.418 18.625 19.000 0.072 0.000 0.819 32 A HN 2.737 nan 8.150 nan 0.000 0.442 33 G N -1.507 107.290 108.800 -0.004 0.000 2.244 33 G HA2 -0.040 3.921 3.960 0.002 0.000 0.163 33 G HA3 -0.040 3.921 3.960 0.002 0.000 0.163 33 G C 0.372 175.296 174.900 0.040 0.000 1.064 33 G CA 0.425 45.464 45.100 -0.102 0.000 0.757 33 G HN 0.322 nan 8.290 nan 0.000 0.484 34 K N 0.972 121.443 120.400 0.119 0.000 1.973 34 K HA 0.085 4.406 4.320 0.002 0.000 0.210 34 K C 2.656 179.348 176.600 0.153 0.000 1.045 34 K CA 1.872 58.283 56.287 0.207 0.000 0.937 34 K CB -0.666 31.956 32.500 0.203 0.000 0.721 34 K HN 0.277 nan 8.250 nan 0.000 0.438 35 S N 0.627 116.372 115.700 0.074 0.000 2.380 35 S HA -0.259 4.212 4.470 0.002 0.000 0.229 35 S C 2.128 176.723 174.600 -0.007 0.000 1.050 35 S CA 2.215 60.427 58.200 0.020 0.000 1.100 35 S CB -1.001 62.196 63.200 -0.006 0.000 0.984 35 S HN 0.401 nan 8.310 nan 0.000 0.434 36 T N 1.634 116.165 114.554 -0.039 0.000 2.635 36 T HA -0.138 4.213 4.350 0.002 0.000 0.267 36 T C 1.448 176.155 174.700 0.012 0.000 1.040 36 T CA 1.679 63.728 62.100 -0.085 0.000 1.156 36 T CB -0.515 68.204 68.868 -0.248 0.000 0.863 36 T HN 0.400 nan 8.240 nan 0.000 0.430 37 F N 1.052 120.985 119.950 -0.029 0.000 2.186 37 F HA -0.021 4.507 4.527 0.002 0.000 0.299 37 F C 2.332 178.122 175.800 -0.016 0.000 1.090 37 F CA 0.515 58.598 58.000 0.138 0.000 1.307 37 F CB -0.723 38.467 39.000 0.315 0.000 1.019 37 F HN -0.050 nan 8.300 nan 0.000 0.489 38 V N 0.915 120.737 119.914 -0.153 0.000 2.453 38 V HA -0.246 3.875 4.120 0.002 0.000 0.247 38 V C 2.172 178.069 176.094 -0.328 0.000 1.048 38 V CA 2.194 64.266 62.300 -0.379 0.000 1.049 38 V CB -0.619 31.083 31.823 -0.201 0.000 0.672 38 V HN 0.373 nan 8.190 nan 0.000 0.457 39 N N 0.242 118.827 118.700 -0.191 0.000 2.272 39 N HA -0.111 4.630 4.740 0.002 0.000 0.185 39 N C 1.665 177.060 175.510 -0.191 0.000 1.014 39 N CA 1.880 54.838 53.050 -0.153 0.000 0.870 39 N CB -0.251 38.171 38.487 -0.109 0.000 0.975 39 N HN 0.511 nan 8.380 nan 0.000 0.433 40 I N 0.616 121.023 120.570 -0.271 0.000 2.353 40 I HA -0.177 3.994 4.170 0.002 0.000 0.248 40 I C 1.939 177.908 176.117 -0.247 0.000 1.119 40 I CA 0.698 61.797 61.300 -0.335 0.000 1.417 40 I CB -0.061 37.645 38.000 -0.489 0.000 1.078 40 I HN 0.046 nan 8.210 nan 0.000 0.421 41 L N 0.361 121.394 121.223 -0.317 0.000 2.127 41 L HA -0.113 4.228 4.340 0.002 0.000 0.203 41 L C 2.564 179.447 176.870 0.021 0.000 1.080 41 L CA 0.846 55.594 54.840 -0.152 0.000 0.768 41 L CB -0.649 41.134 42.059 -0.459 0.000 0.924 41 L HN 0.162 nan 8.230 nan 0.000 0.444 42 K N 1.458 121.798 120.400 -0.100 0.000 2.059 42 K HA -0.233 4.088 4.320 0.002 0.000 0.212 42 K C 1.079 177.703 176.600 0.041 0.000 1.050 42 K CA 1.770 58.064 56.287 0.012 0.000 0.927 42 K CB -0.056 32.422 32.500 -0.038 0.000 0.714 42 K HN 0.449 nan 8.250 nan 0.000 0.447 43 Q N 0.789 120.578 119.800 -0.018 0.000 3.006 43 Q HA 0.194 4.535 4.340 0.002 0.000 0.260 43 Q C 0.210 176.186 176.000 -0.041 0.000 1.356 43 Q CA -0.064 55.723 55.803 -0.026 0.000 1.070 43 Q CB 0.553 29.270 28.738 -0.035 0.000 1.507 43 Q HN 0.330 nan 8.270 nan 0.000 0.568 44 L N 0.398 121.575 121.223 -0.076 0.000 3.914 44 L HA 0.348 4.689 4.340 0.002 0.000 0.382 44 L C -1.467 175.176 176.870 -0.378 0.000 1.274 44 L CA -0.266 54.472 54.840 -0.170 0.000 1.211 44 L CB 1.196 43.178 42.059 -0.128 0.000 1.447 44 L HN 0.740 nan 8.230 nan 0.000 0.610 45 C N -0.699 118.427 119.300 -0.291 0.000 2.979 45 C HA 0.147 4.608 4.460 0.002 0.000 0.390 45 C C 0.566 175.477 174.990 -0.132 0.000 1.062 45 C CA -0.368 58.430 59.018 -0.367 0.000 1.057 45 C CB 1.379 28.550 27.740 -0.948 0.000 1.443 45 C HN 0.483 nan 8.230 nan 0.000 0.578 46 E N 0.903 121.050 120.200 -0.089 0.000 2.489 46 E HA 0.108 4.459 4.350 0.002 0.000 0.193 46 E C 0.226 176.858 176.600 0.054 0.000 1.057 46 E CA 0.580 56.978 56.400 -0.004 0.000 0.866 46 E CB 0.134 29.827 29.700 -0.013 0.000 0.916 46 E HN 0.614 nan 8.360 nan 0.000 0.500 47 D N -0.966 119.470 120.400 0.061 0.000 2.463 47 D HA 0.068 4.709 4.640 0.002 0.000 0.224 47 D C -0.947 175.647 176.300 0.489 0.000 1.174 47 D CA -0.021 54.089 54.000 0.183 0.000 0.829 47 D CB 0.155 41.033 40.800 0.130 0.000 0.993 47 D HN 0.094 nan 8.370 nan 0.000 0.497 48 W N 1.372 122.720 121.300 0.080 0.000 2.453 48 W HA 0.456 5.117 4.660 0.001 0.000 0.310 48 W C 0.225 176.825 176.519 0.135 0.000 1.000 48 W CA -1.225 56.215 57.345 0.158 0.000 1.367 48 W CB 0.548 30.119 29.460 0.185 0.000 1.269 48 W HN -0.251 nan 8.180 nan 0.000 0.418 49 E N 0.741 121.129 120.200 0.313 0.000 2.259 49 E HA 0.800 5.151 4.350 0.002 0.000 0.257 49 E C -1.135 175.604 176.600 0.231 0.000 0.998 49 E CA -0.635 55.892 56.400 0.211 0.000 0.866 49 E CB 2.131 31.922 29.700 0.152 0.000 1.220 49 E HN 0.055 nan 8.360 nan 0.000 0.415 50 V N 1.064 121.078 119.914 0.167 0.000 2.962 50 V HA 0.459 4.580 4.120 0.002 0.000 0.313 50 V C -1.084 175.105 176.094 0.158 0.000 1.099 50 V CA -0.863 61.542 62.300 0.175 0.000 0.971 50 V CB 2.165 34.044 31.823 0.094 0.000 1.028 50 V HN 0.470 nan 8.190 nan 0.000 0.430 51 V N 4.085 124.123 119.914 0.207 0.000 2.380 51 V HA 0.344 4.465 4.120 0.002 0.000 0.272 51 V C -2.568 173.576 176.094 0.083 0.000 1.011 51 V CA -1.503 60.882 62.300 0.141 0.000 0.826 51 V CB 1.225 33.164 31.823 0.194 0.000 1.040 51 V HN 0.735 nan 8.190 nan 0.000 0.441 52 P HA 0.190 nan 4.420 nan 0.000 0.272 52 P C 0.075 177.310 177.300 -0.108 0.000 1.223 52 P CA -0.234 62.849 63.100 -0.028 0.000 0.784 52 P CB 0.715 32.384 31.700 -0.053 0.000 0.923 53 E N 3.174 123.292 120.200 -0.136 0.000 2.415 53 E HA 0.006 4.357 4.350 0.002 0.000 0.263 53 E C -1.498 174.799 176.600 -0.504 0.000 0.995 53 E CA -1.175 55.057 56.400 -0.280 0.000 0.915 53 E CB 0.114 29.658 29.700 -0.261 0.000 0.951 53 E HN 0.362 nan 8.360 nan 0.000 0.449 54 P HA -0.035 nan 4.420 nan 0.000 0.249 54 P C 0.812 177.391 177.300 -1.202 0.000 1.686 54 P CA 0.236 62.914 63.100 -0.704 0.000 0.873 54 P CB -0.051 31.346 31.700 -0.506 0.000 1.828 55 V N 1.006 120.263 119.914 -1.095 0.000 2.828 55 V HA -0.257 3.864 4.120 0.002 0.000 0.260 55 V C 2.148 178.026 176.094 -0.359 0.000 1.101 55 V CA 2.227 64.022 62.300 -0.841 0.000 1.123 55 V CB -0.815 30.807 31.823 -0.334 0.000 0.704 55 V HN 0.282 nan 8.190 nan 0.000 0.493 56 A N 0.240 122.867 122.820 -0.323 0.000 1.835 56 A HA -0.200 4.121 4.320 0.002 0.000 0.215 56 A C 2.371 179.912 177.584 -0.071 0.000 1.199 56 A CA 1.824 53.775 52.037 -0.144 0.000 0.615 56 A CB -0.702 18.218 19.000 -0.132 0.000 0.838 56 A HN 0.512 nan 8.150 nan 0.000 0.444 57 R N -1.512 118.921 120.500 -0.112 0.000 2.293 57 R HA -0.143 4.198 4.340 0.002 0.000 0.219 57 R C 1.553 178.033 176.300 0.300 0.000 1.091 57 R CA 0.947 57.082 56.100 0.059 0.000 1.004 57 R CB -0.171 30.154 30.300 0.040 0.000 0.865 57 R HN 0.770 nan 8.270 nan 0.000 0.469 58 W N -1.251 120.107 121.300 0.097 0.000 2.518 58 W HA -0.013 4.648 4.660 0.001 0.000 0.273 58 W C 1.737 178.348 176.519 0.153 0.000 1.247 58 W CA -0.296 57.154 57.345 0.176 0.000 1.288 58 W CB -0.747 28.823 29.460 0.183 0.000 1.107 58 W HN 0.047 nan 8.180 nan 0.000 0.586 59 C N -0.347 119.130 119.300 0.294 0.000 2.696 59 C HA 0.136 4.597 4.460 0.002 0.000 0.264 59 C C 0.505 175.560 174.990 0.109 0.000 1.288 59 C CA 0.217 59.340 59.018 0.175 0.000 1.717 59 C CB -1.488 26.326 27.740 0.124 0.000 1.893 59 C HN 0.155 nan 8.230 nan 0.000 0.577 60 N N -0.093 118.679 118.700 0.120 0.000 2.629 60 N HA 0.216 4.956 4.740 0.002 0.000 0.277 60 N C -1.295 174.272 175.510 0.095 0.000 1.188 60 N CA -0.088 53.006 53.050 0.073 0.000 0.835 60 N CB 1.119 39.633 38.487 0.046 0.000 1.420 60 N HN -0.105 nan 8.380 nan 0.000 0.542 61 V N 4.095 124.048 119.914 0.065 0.000 2.352 61 V HA 0.265 4.386 4.120 0.002 0.000 0.253 61 V C 0.231 176.344 176.094 0.031 0.000 1.083 61 V CA -0.136 62.195 62.300 0.052 0.000 0.993 61 V CB 0.130 31.908 31.823 -0.076 0.000 1.111 61 V HN 0.556 nan 8.190 nan 0.000 0.490 62 Q N 2.012 121.851 119.800 0.066 0.000 2.240 62 Q HA 0.626 4.967 4.340 0.002 0.000 0.260 62 Q C -0.060 175.975 176.000 0.059 0.000 1.018 62 Q CA -0.391 55.438 55.803 0.044 0.000 0.898 62 Q CB 2.255 31.017 28.738 0.039 0.000 1.301 62 Q HN 0.600 nan 8.270 nan 0.000 0.469 78 G N 0.874 109.672 108.800 -0.004 0.000 2.706 78 G HA2 0.679 4.640 3.960 0.002 0.000 0.307 78 G HA3 0.679 4.640 3.960 0.002 0.000 0.307 78 G C -0.961 173.925 174.900 -0.023 0.000 1.307 78 G CA -0.394 44.700 45.100 -0.011 0.000 0.790 78 G HN 0.512 nan 8.290 nan 0.000 0.503 79 G N -0.724 108.052 108.800 -0.041 0.000 2.410 79 G HA2 0.437 4.398 3.960 0.002 0.000 0.330 79 G HA3 0.437 4.398 3.960 0.002 0.000 0.330 79 G C -0.708 174.161 174.900 -0.052 0.000 1.142 79 G CA -0.477 44.581 45.100 -0.070 0.000 0.902 79 G HN 0.435 nan 8.290 nan 0.000 0.491 80 N N 2.038 120.700 118.700 -0.065 0.000 2.801 80 N HA 0.051 4.792 4.740 0.002 0.000 0.235 80 N C 1.219 176.691 175.510 -0.063 0.000 1.069 80 N CA -0.456 52.583 53.050 -0.019 0.000 0.946 80 N CB 1.402 39.887 38.487 -0.003 0.000 1.212 80 N HN 0.170 nan 8.380 nan 0.000 0.509 81 V N 4.181 124.078 119.914 -0.027 0.000 2.594 81 V HA -0.177 3.944 4.120 0.002 0.000 0.253 81 V C 2.009 178.135 176.094 0.055 0.000 1.069 81 V CA 1.343 63.617 62.300 -0.043 0.000 1.082 81 V CB -0.323 31.516 31.823 0.027 0.000 0.680 81 V HN 0.585 nan 8.190 nan 0.000 0.469 82 L N 0.197 121.503 121.223 0.139 0.000 2.017 82 L HA -0.191 4.150 4.340 0.002 0.000 0.208 82 L C 2.441 179.185 176.870 -0.209 0.000 1.073 82 L CA 2.679 57.474 54.840 -0.075 0.000 0.745 82 L CB -0.950 41.208 42.059 0.165 0.000 0.894 82 L HN 0.460 nan 8.230 nan 0.000 0.432 83 Q N -1.026 118.752 119.800 -0.037 0.000 2.084 83 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 83 Q C 2.199 178.157 176.000 -0.071 0.000 0.978 83 Q CA 2.256 58.063 55.803 0.007 0.000 0.844 83 Q CB -0.140 28.603 28.738 0.008 0.000 0.898 83 Q HN 0.598 nan 8.270 nan 0.000 0.426 84 M N -0.209 119.271 119.600 -0.201 0.000 2.108 84 M HA -0.240 4.241 4.480 0.002 0.000 0.261 84 M C 2.398 178.615 176.300 -0.138 0.000 1.066 84 M CA 1.636 56.730 55.300 -0.344 0.000 1.107 84 M CB -0.383 31.702 32.600 -0.859 0.000 1.356 84 M HN 0.395 nan 8.290 nan 0.000 0.406 85 M N -0.450 119.039 119.600 -0.184 0.000 2.159 85 M HA -0.229 4.252 4.480 0.002 0.000 0.263 85 M C 1.906 178.111 176.300 -0.158 0.000 1.063 85 M CA 1.885 57.081 55.300 -0.174 0.000 1.110 85 M CB -0.179 32.063 32.600 -0.597 0.000 1.374 85 M HN 0.216 nan 8.290 nan 0.000 0.411 86 Y N 0.468 120.682 120.300 -0.145 0.000 2.220 86 Y HA -0.190 4.361 4.550 0.002 0.000 0.291 86 Y C 2.337 178.191 175.900 -0.076 0.000 1.129 86 Y CA 1.250 59.268 58.100 -0.136 0.000 1.161 86 Y CB -0.054 38.324 38.460 -0.137 0.000 0.997 86 Y HN 0.336 nan 8.280 nan 0.000 0.522 87 E N 0.314 120.588 120.200 0.124 0.000 2.051 87 E HA -0.180 4.171 4.350 0.002 0.000 0.192 87 E C 0.868 177.528 176.600 0.100 0.000 0.991 87 E CA 1.005 57.455 56.400 0.083 0.000 0.799 87 E CB 0.120 29.855 29.700 0.058 0.000 0.748 87 E HN 0.076 nan 8.360 nan 0.000 0.449 88 K N 0.277 120.774 120.400 0.162 0.000 2.992 88 K HA 0.125 4.446 4.320 0.002 0.000 0.178 88 K C -2.261 174.449 176.600 0.183 0.000 1.122 88 K CA -1.409 54.983 56.287 0.175 0.000 0.926 88 K CB 1.190 33.827 32.500 0.229 0.000 1.121 88 K HN -0.157 nan 8.250 nan 0.000 0.610 89 P HA -0.252 nan 4.420 nan 0.000 0.215 89 P C 0.826 178.147 177.300 0.033 0.000 1.157 89 P CA 1.386 64.519 63.100 0.056 0.000 0.868 89 P CB 0.213 31.919 31.700 0.010 0.000 0.788 90 E N 0.380 120.583 120.200 0.006 0.000 2.455 90 E HA -0.206 4.145 4.350 0.002 0.000 0.202 90 E C 1.847 178.401 176.600 -0.077 0.000 1.045 90 E CA 1.094 57.481 56.400 -0.022 0.000 0.872 90 E CB -0.460 29.224 29.700 -0.027 0.000 0.792 90 E HN 0.226 nan 8.360 nan 0.000 0.542 91 R N -0.322 120.101 120.500 -0.129 0.000 2.276 91 R HA 0.116 4.456 4.340 0.002 0.000 0.195 91 R C 0.777 176.761 176.300 -0.525 0.000 0.908 91 R CA 0.731 56.596 56.100 -0.392 0.000 1.083 91 R CB -0.445 29.511 30.300 -0.572 0.000 1.182 91 R HN 0.172 nan 8.270 nan 0.000 0.608 92 W N 0.278 121.594 121.300 0.027 0.000 3.008 92 W HA 0.439 5.100 4.660 0.001 0.000 0.355 92 W C 1.471 178.019 176.519 0.048 0.000 1.095 92 W CA -0.198 57.169 57.345 0.037 0.000 1.738 92 W CB 0.529 29.991 29.460 0.002 0.000 1.091 92 W HN -0.067 nan 8.180 nan 0.000 0.574 93 S N 0.961 116.770 115.700 0.182 0.000 2.383 93 S HA -0.233 4.238 4.470 0.002 0.000 0.229 93 S C 1.549 176.244 174.600 0.159 0.000 1.030 93 S CA 1.506 59.785 58.200 0.132 0.000 1.002 93 S CB -0.504 62.748 63.200 0.088 0.000 0.829 93 S HN 0.351 nan 8.310 nan 0.000 0.467 94 F N 2.514 122.489 119.950 0.042 0.000 2.039 94 F HA -0.124 4.404 4.527 0.001 0.000 0.294 94 F C 2.503 178.321 175.800 0.031 0.000 1.130 94 F CA 1.789 59.799 58.000 0.017 0.000 1.189 94 F CB -1.235 37.766 39.000 0.001 0.000 0.983 94 F HN 0.076 nan 8.300 nan 0.000 0.471 95 T N 1.316 115.908 114.554 0.063 0.000 2.624 95 T HA -0.310 4.041 4.350 0.002 0.000 0.268 95 T C 1.676 176.315 174.700 -0.102 0.000 1.041 95 T CA 2.079 64.171 62.100 -0.013 0.000 1.159 95 T CB -1.017 68.033 68.868 0.303 0.000 0.863 95 T HN 0.386 nan 8.240 nan 0.000 0.434 96 F N 1.943 121.835 119.950 -0.098 0.000 2.014 96 F HA -0.161 4.367 4.527 0.002 0.000 0.295 96 F C 2.678 178.301 175.800 -0.296 0.000 1.145 96 F CA 1.489 59.376 58.000 -0.187 0.000 1.178 96 F CB -0.502 38.382 39.000 -0.194 0.000 0.972 96 F HN -0.057 nan 8.300 nan 0.000 0.476 97 Q N 0.249 119.970 119.800 -0.132 0.000 2.290 97 Q HA -0.198 4.143 4.340 0.002 0.000 0.211 97 Q C 2.116 177.940 176.000 -0.293 0.000 0.991 97 Q CA 2.241 57.900 55.803 -0.240 0.000 0.893 97 Q CB -1.050 27.548 28.738 -0.234 0.000 0.913 97 Q HN 0.522 nan 8.270 nan 0.000 0.428 98 T N -0.301 113.980 114.554 -0.454 0.000 2.735 98 T HA -0.127 4.224 4.350 0.002 0.000 0.256 98 T C 1.538 175.972 174.700 -0.444 0.000 1.042 98 T CA 1.086 62.817 62.100 -0.616 0.000 1.147 98 T CB -0.626 67.682 68.868 -0.932 0.000 0.865 98 T HN 0.277 nan 8.240 nan 0.000 0.421 99 Y N 2.500 122.484 120.300 -0.527 0.000 2.151 99 Y HA -0.137 4.414 4.550 0.001 0.000 0.284 99 Y C 2.539 178.187 175.900 -0.421 0.000 1.166 99 Y CA 0.828 58.688 58.100 -0.400 0.000 1.163 99 Y CB -0.956 37.266 38.460 -0.398 0.000 0.974 99 Y HN 0.195 nan 8.280 nan 0.000 0.511 100 A N -0.956 121.387 122.820 -0.795 0.000 1.865 100 A HA -0.287 4.034 4.320 0.002 0.000 0.217 100 A C 2.561 179.982 177.584 -0.271 0.000 1.191 100 A CA 1.868 53.329 52.037 -0.959 0.000 0.623 100 A CB -1.763 16.332 19.000 -1.508 0.000 0.826 100 A HN 0.677 nan 8.150 nan 0.000 0.444 101 C N -1.134 118.096 119.300 -0.116 0.000 2.440 101 C HA 0.013 4.474 4.460 0.002 0.000 0.278 101 C C 2.530 177.590 174.990 0.116 0.000 1.295 101 C CA 1.052 60.139 59.018 0.114 0.000 1.738 101 C CB -1.474 26.496 27.740 0.383 0.000 1.987 101 C HN 0.635 nan 8.230 nan 0.000 0.492 102 L N 2.228 123.548 121.223 0.162 0.000 1.970 102 L HA -0.099 4.242 4.340 0.002 0.000 0.212 102 L C 2.820 179.648 176.870 -0.070 0.000 1.071 102 L CA 3.154 58.069 54.840 0.125 0.000 0.751 102 L CB -1.123 41.034 42.059 0.165 0.000 0.889 102 L HN 0.520 nan 8.230 nan 0.000 0.432 103 S N -0.552 115.044 115.700 -0.174 0.000 2.387 103 S HA -0.316 4.155 4.470 0.002 0.000 0.230 103 S C 2.238 176.769 174.600 -0.115 0.000 1.035 103 S CA 1.487 59.572 58.200 -0.191 0.000 1.014 103 S CB -0.813 62.252 63.200 -0.224 0.000 0.836 103 S HN 0.619 nan 8.310 nan 0.000 0.466 104 R N 0.936 121.402 120.500 -0.057 0.000 2.062 104 R HA 0.067 4.408 4.340 0.002 0.000 0.231 104 R C 2.406 178.594 176.300 -0.187 0.000 1.136 104 R CA 1.639 57.681 56.100 -0.095 0.000 0.948 104 R CB -0.469 29.808 30.300 -0.039 0.000 0.845 104 R HN 0.526 nan 8.270 nan 0.000 0.430 105 I N 0.490 120.943 120.570 -0.194 0.000 2.118 105 I HA -0.327 3.844 4.170 0.002 0.000 0.241 105 I C 2.658 178.621 176.117 -0.255 0.000 1.070 105 I CA 1.507 62.649 61.300 -0.264 0.000 1.327 105 I CB -0.360 37.441 38.000 -0.330 0.000 1.034 105 I HN 0.238 nan 8.210 nan 0.000 0.405 106 R N 0.480 120.845 120.500 -0.224 0.000 2.103 106 R HA -0.213 4.127 4.340 0.002 0.000 0.242 106 R C 2.382 178.592 176.300 -0.150 0.000 1.142 106 R CA 1.804 57.794 56.100 -0.183 0.000 0.960 106 R CB -0.386 29.830 30.300 -0.140 0.000 0.858 106 R HN 0.448 nan 8.270 nan 0.000 0.439 107 A N 0.519 123.243 122.820 -0.159 0.000 1.897 107 A HA -0.153 4.168 4.320 0.002 0.000 0.215 107 A C 1.992 179.484 177.584 -0.154 0.000 1.181 107 A CA 0.965 52.917 52.037 -0.142 0.000 0.620 107 A CB -0.268 18.641 19.000 -0.153 0.000 0.821 107 A HN 0.319 nan 8.150 nan 0.000 0.443 108 Q N -0.252 119.397 119.800 -0.250 0.000 2.046 108 Q HA -0.067 4.274 4.340 0.002 0.000 0.200 108 Q C 2.113 178.028 176.000 -0.141 0.000 0.975 108 Q CA 1.225 56.824 55.803 -0.339 0.000 0.836 108 Q CB -0.387 27.916 28.738 -0.725 0.000 0.896 108 Q HN 0.620 nan 8.270 nan 0.000 0.428 109 L N 0.485 121.628 121.223 -0.134 0.000 2.079 109 L HA -0.232 4.109 4.340 0.002 0.000 0.210 109 L C 2.477 179.332 176.870 -0.025 0.000 1.081 109 L CA 0.970 55.774 54.840 -0.060 0.000 0.752 109 L CB -0.562 41.444 42.059 -0.087 0.000 0.896 109 L HN 0.241 nan 8.230 nan 0.000 0.433 110 A N -0.769 122.026 122.820 -0.041 0.000 1.825 110 A HA -0.201 4.120 4.320 0.002 0.000 0.214 110 A C 2.363 179.953 177.584 0.010 0.000 1.206 110 A CA 1.896 53.922 52.037 -0.018 0.000 0.609 110 A CB -0.911 18.070 19.000 -0.031 0.000 0.851 110 A HN 0.331 nan 8.150 nan 0.000 0.445 111 S N -0.242 115.470 115.700 0.020 0.000 2.484 111 S HA -0.104 4.367 4.470 0.002 0.000 0.250 111 S C 1.592 176.239 174.600 0.079 0.000 0.995 111 S CA 0.993 59.228 58.200 0.057 0.000 0.967 111 S CB -0.450 62.804 63.200 0.090 0.000 0.752 111 S HN 0.447 nan 8.310 nan 0.000 0.517 112 L N 1.013 122.281 121.223 0.075 0.000 2.313 112 L HA 0.031 4.372 4.340 0.002 0.000 0.214 112 L C 1.128 178.028 176.870 0.050 0.000 1.119 112 L CA 0.915 55.803 54.840 0.080 0.000 0.809 112 L CB -0.123 41.986 42.059 0.083 0.000 0.933 112 L HN 0.296 nan 8.230 nan 0.000 0.449 113 N N -0.259 118.463 118.700 0.037 0.000 2.214 113 N HA 0.087 4.828 4.740 0.002 0.000 0.214 113 N C 0.662 176.188 175.510 0.026 0.000 1.132 113 N CA 0.146 53.213 53.050 0.028 0.000 0.856 113 N CB 0.736 39.235 38.487 0.021 0.000 1.020 113 N HN 0.149 nan 8.380 nan 0.000 0.509 114 G N 1.267 110.087 108.800 0.033 0.000 2.653 114 G HA2 0.011 3.972 3.960 0.002 0.000 0.265 114 G HA3 0.011 3.972 3.960 0.002 0.000 0.265 114 G C 1.124 176.043 174.900 0.031 0.000 1.237 114 G CA -0.296 44.823 45.100 0.032 0.000 0.946 114 G HN 0.185 nan 8.290 nan 0.000 0.522 115 K N -0.779 119.639 120.400 0.030 0.000 2.074 115 K HA -0.196 4.125 4.320 0.002 0.000 0.209 115 K C 2.274 178.895 176.600 0.034 0.000 1.048 115 K CA 1.538 57.842 56.287 0.028 0.000 0.926 115 K CB -0.499 32.016 32.500 0.026 0.000 0.713 115 K HN 0.283 nan 8.250 nan 0.000 0.444 116 L N 2.374 123.624 121.223 0.045 0.000 2.103 116 L HA -0.244 4.097 4.340 0.002 0.000 0.215 116 L C 2.399 179.295 176.870 0.044 0.000 1.080 116 L CA 2.037 56.909 54.840 0.055 0.000 0.764 116 L CB -0.753 41.349 42.059 0.070 0.000 0.890 116 L HN 0.359 nan 8.230 nan 0.000 0.435 117 K N -0.901 119.521 120.400 0.037 0.000 2.189 117 K HA -0.244 4.077 4.320 0.002 0.000 0.207 117 K C 0.566 177.180 176.600 0.023 0.000 1.046 117 K CA 2.045 58.349 56.287 0.028 0.000 0.928 117 K CB -0.206 32.309 32.500 0.025 0.000 0.720 117 K HN 0.476 nan 8.250 nan 0.000 0.458 118 D N -0.236 120.178 120.400 0.023 0.000 2.388 118 D HA 0.179 4.820 4.640 0.002 0.000 0.221 118 D C -0.105 176.207 176.300 0.021 0.000 1.133 118 D CA 0.115 54.127 54.000 0.019 0.000 0.831 118 D CB 0.719 41.528 40.800 0.015 0.000 0.962 118 D HN 0.328 nan 8.370 nan 0.000 0.502 119 A N 0.656 123.493 122.820 0.028 0.000 2.250 119 A HA 0.353 4.674 4.320 0.002 0.000 0.283 119 A C 1.491 179.092 177.584 0.028 0.000 1.206 119 A CA -0.239 51.816 52.037 0.031 0.000 0.840 119 A CB 0.638 19.666 19.000 0.047 0.000 1.220 119 A HN 0.134 nan 8.150 nan 0.000 0.505 120 E N -0.523 119.694 120.200 0.028 0.000 2.038 120 E HA 0.023 4.374 4.350 0.002 0.000 0.190 120 E C 0.728 177.349 176.600 0.034 0.000 0.967 120 E CA 0.863 57.278 56.400 0.024 0.000 0.816 120 E CB -0.087 29.622 29.700 0.016 0.000 0.784 120 E HN 0.445 nan 8.360 nan 0.000 0.456 121 K N 2.571 123.003 120.400 0.053 0.000 2.682 121 K HA 0.278 4.599 4.320 0.002 0.000 0.189 121 K C -2.507 174.177 176.600 0.140 0.000 1.062 121 K CA -2.386 53.948 56.287 0.079 0.000 0.997 121 K CB 1.124 33.673 32.500 0.082 0.000 1.405 121 K HN 0.069 nan 8.250 nan 0.000 0.588 122 P HA 0.119 nan 4.420 nan 0.000 0.275 122 P C -0.757 176.576 177.300 0.056 0.000 1.228 122 P CA -0.373 62.800 63.100 0.121 0.000 0.786 122 P CB 1.713 33.450 31.700 0.061 0.000 0.927 123 V N 3.567 123.500 119.914 0.032 0.000 2.777 123 V HA 0.260 4.381 4.120 0.002 0.000 0.306 123 V C -0.580 175.342 176.094 -0.286 0.000 1.112 123 V CA -0.625 61.503 62.300 -0.286 0.000 0.917 123 V CB 2.036 33.467 31.823 -0.654 0.000 1.018 123 V HN 0.418 nan 8.190 nan 0.000 0.426 124 L N 5.312 126.287 121.223 -0.413 0.000 2.325 124 L HA 0.720 5.061 4.340 0.002 0.000 0.281 124 L C -1.179 175.381 176.870 -0.517 0.000 1.004 124 L CA -0.106 54.570 54.840 -0.274 0.000 0.823 124 L CB 1.143 43.100 42.059 -0.170 0.000 1.236 124 L HN 0.456 nan 8.230 nan 0.000 0.415 125 F N 5.233 125.063 119.950 -0.201 0.000 2.410 125 F HA 0.466 4.994 4.527 0.002 0.000 0.349 125 F C -0.033 175.824 175.800 0.095 0.000 1.117 125 F CA -0.169 57.739 58.000 -0.153 0.000 1.104 125 F CB 0.813 39.755 39.000 -0.098 0.000 1.122 125 F HN 0.259 nan 8.300 nan 0.000 0.483 126 F N 1.536 121.591 119.950 0.175 0.000 2.404 126 F HA 0.266 4.793 4.527 0.002 0.000 0.339 126 F C 0.473 176.367 175.800 0.158 0.000 1.105 126 F CA -1.038 57.039 58.000 0.129 0.000 1.087 126 F CB 1.256 40.313 39.000 0.095 0.000 1.143 126 F HN 0.426 nan 8.300 nan 0.000 0.491 127 E N 5.349 125.732 120.200 0.306 0.000 2.044 127 E HA 0.188 4.539 4.350 0.002 0.000 0.282 127 E C -0.465 176.270 176.600 0.226 0.000 1.031 127 E CA -0.356 56.181 56.400 0.229 0.000 0.824 127 E CB 0.318 30.099 29.700 0.135 0.000 1.076 127 E HN 0.539 nan 8.360 nan 0.000 0.395 128 R N 0.976 121.647 120.500 0.285 0.000 3.286 128 R HA -0.143 4.198 4.340 0.002 0.000 0.524 128 R C -0.929 175.524 176.300 0.256 0.000 0.855 128 R CA 0.939 57.217 56.100 0.296 0.000 1.580 128 R CB -1.312 29.145 30.300 0.261 0.000 2.083 128 R HN 0.788 nan 8.270 nan 0.000 0.541 129 S N -1.153 114.705 115.700 0.263 0.000 2.638 129 S HA 0.538 5.009 4.470 0.002 0.000 0.302 129 S C 1.291 175.897 174.600 0.010 0.000 1.096 129 S CA -0.395 57.883 58.200 0.131 0.000 0.953 129 S CB 2.151 65.496 63.200 0.242 0.000 1.107 129 S HN 0.864 nan 8.310 nan 0.000 0.503 130 V N -1.062 118.716 119.914 -0.227 0.000 3.026 130 V HA -0.096 4.025 4.120 0.002 0.000 0.265 130 V C 1.545 177.639 176.094 -0.001 0.000 1.121 130 V CA 1.139 63.356 62.300 -0.137 0.000 1.142 130 V CB -2.004 29.644 31.823 -0.292 0.000 0.730 130 V HN 0.872 nan 8.190 nan 0.000 0.503 131 Y N 2.457 122.831 120.300 0.125 0.000 2.220 131 Y HA -0.122 4.429 4.550 0.002 0.000 0.291 131 Y C 3.043 178.895 175.900 -0.079 0.000 1.129 131 Y CA 1.370 59.453 58.100 -0.027 0.000 1.161 131 Y CB -0.382 37.979 38.460 -0.165 0.000 0.997 131 Y HN 0.439 nan 8.280 nan 0.000 0.522 132 S N -0.498 115.288 115.700 0.142 0.000 2.428 132 S HA -0.149 4.322 4.470 0.002 0.000 0.230 132 S C 1.231 176.029 174.600 0.329 0.000 1.014 132 S CA 1.235 59.525 58.200 0.150 0.000 0.957 132 S CB -0.398 63.026 63.200 0.374 0.000 0.784 132 S HN 0.330 nan 8.310 nan 0.000 0.499 133 D N 1.976 122.563 120.400 0.312 0.000 2.092 133 D HA -0.111 4.530 4.640 0.002 0.000 0.193 133 D C 2.138 178.641 176.300 0.338 0.000 0.994 133 D CA 1.583 55.777 54.000 0.324 0.000 0.828 133 D CB -0.164 40.817 40.800 0.302 0.000 0.963 133 D HN 0.510 nan 8.370 nan 0.000 0.450 134 R N -1.066 119.611 120.500 0.294 0.000 2.066 134 R HA -0.049 4.292 4.340 0.002 0.000 0.224 134 R C 1.755 178.032 176.300 -0.039 0.000 1.122 134 R CA 0.786 56.992 56.100 0.176 0.000 0.974 134 R CB -0.243 29.898 30.300 -0.267 0.000 0.871 134 R HN 0.233 nan 8.270 nan 0.000 0.435 135 Y N -0.074 120.227 120.300 0.002 0.000 2.519 135 Y HA 0.069 4.620 4.550 0.001 0.000 0.287 135 Y C 1.779 177.594 175.900 -0.141 0.000 1.128 135 Y CA 0.168 58.205 58.100 -0.106 0.000 1.282 135 Y CB 0.390 38.620 38.460 -0.383 0.000 1.027 135 Y HN 0.090 nan 8.280 nan 0.000 0.551 136 I N -2.231 118.338 120.570 -0.003 0.000 3.341 136 I HA -0.054 4.117 4.170 0.002 0.000 0.243 136 I C 1.651 177.678 176.117 -0.149 0.000 1.094 136 I CA 0.792 62.020 61.300 -0.119 0.000 1.507 136 I CB -1.218 36.657 38.000 -0.209 0.000 1.441 136 I HN 0.032 nan 8.210 nan 0.000 0.465 137 F N 1.705 121.683 119.950 0.047 0.000 2.074 137 F HA 0.018 4.546 4.527 0.002 0.000 0.293 137 F C 2.711 178.515 175.800 0.006 0.000 1.116 137 F CA 1.495 59.527 58.000 0.053 0.000 1.212 137 F CB -1.099 37.968 39.000 0.112 0.000 0.998 137 F HN 0.012 nan 8.300 nan 0.000 0.471 138 A N -0.528 122.401 122.820 0.180 0.000 1.851 138 A HA -0.242 4.079 4.320 0.002 0.000 0.216 138 A C 2.364 179.868 177.584 -0.133 0.000 1.195 138 A CA 2.259 54.281 52.037 -0.025 0.000 0.622 138 A CB -1.457 17.437 19.000 -0.177 0.000 0.831 138 A HN 0.343 nan 8.150 nan 0.000 0.444 139 S N 0.364 115.986 115.700 -0.131 0.000 2.377 139 S HA -0.305 4.166 4.470 0.002 0.000 0.224 139 S C 2.149 176.580 174.600 -0.281 0.000 1.042 139 S CA 2.032 60.005 58.200 -0.377 0.000 1.086 139 S CB -0.761 62.378 63.200 -0.102 0.000 0.995 139 S HN 0.767 nan 8.310 nan 0.000 0.428 140 N N 0.664 119.281 118.700 -0.139 0.000 2.192 140 N HA -0.137 4.604 4.740 0.002 0.000 0.188 140 N C 1.961 177.432 175.510 -0.065 0.000 1.013 140 N CA 1.462 54.450 53.050 -0.103 0.000 0.863 140 N CB -0.353 38.066 38.487 -0.112 0.000 0.990 140 N HN 0.522 nan 8.380 nan 0.000 0.430 141 L N -0.232 120.971 121.223 -0.033 0.000 2.156 141 L HA -0.140 4.201 4.340 0.002 0.000 0.208 141 L C 2.457 179.296 176.870 -0.051 0.000 1.095 141 L CA 0.873 55.723 54.840 0.016 0.000 0.770 141 L CB -0.543 41.550 42.059 0.057 0.000 0.914 141 L HN 0.230 nan 8.230 nan 0.000 0.439 142 Y N 1.164 121.271 120.300 -0.323 0.000 2.200 142 Y HA -0.210 4.341 4.550 0.002 0.000 0.290 142 Y C 2.304 178.015 175.900 -0.316 0.000 1.137 142 Y CA 1.474 59.325 58.100 -0.416 0.000 1.163 142 Y CB -0.218 37.653 38.460 -0.981 0.000 0.988 142 Y HN 0.201 nan 8.280 nan 0.000 0.518 143 E N -0.566 119.323 120.200 -0.518 0.000 2.204 143 E HA -0.121 4.230 4.350 0.002 0.000 0.194 143 E C 1.792 178.212 176.600 -0.299 0.000 0.989 143 E CA 1.168 57.274 56.400 -0.490 0.000 0.824 143 E CB -0.177 29.363 29.700 -0.266 0.000 0.756 143 E HN 0.304 nan 8.360 nan 0.000 0.477 144 S N 0.464 116.054 115.700 -0.184 0.000 2.701 144 S HA -0.002 4.468 4.470 0.002 0.000 0.220 144 S C -0.219 174.322 174.600 -0.099 0.000 0.954 144 S CA 0.052 58.199 58.200 -0.090 0.000 0.936 144 S CB -0.097 63.105 63.200 0.002 0.000 0.777 144 S HN 0.241 nan 8.310 nan 0.000 0.518 145 E N -0.825 119.272 120.200 -0.172 0.000 2.271 145 E HA -0.214 4.137 4.350 0.002 0.000 0.223 145 E C -0.179 176.390 176.600 -0.053 0.000 1.223 145 E CA 0.241 56.564 56.400 -0.129 0.000 0.704 145 E CB -1.969 27.668 29.700 -0.105 0.000 1.194 145 E HN 0.536 nan 8.360 nan 0.000 0.375 146 C N -0.163 119.122 119.300 -0.024 0.000 3.392 146 C HA 0.294 4.755 4.460 0.002 0.000 0.301 146 C C 0.604 175.624 174.990 0.050 0.000 1.354 146 C CA -0.132 58.893 59.018 0.011 0.000 1.732 146 C CB 0.131 27.883 27.740 0.019 0.000 2.269 146 C HN 0.395 nan 8.230 nan 0.000 0.673 147 M N 2.527 122.184 119.600 0.096 0.000 2.263 147 M HA 0.288 4.768 4.480 0.002 0.000 0.295 147 M C -1.058 175.376 176.300 0.223 0.000 1.028 147 M CA -0.071 55.329 55.300 0.168 0.000 0.921 147 M CB 1.889 34.638 32.600 0.248 0.000 1.601 147 M HN 0.310 nan 8.290 nan 0.000 0.440 148 N N 1.499 120.280 118.700 0.134 0.000 2.408 148 N HA 0.173 4.914 4.740 0.002 0.000 0.260 148 N C 0.542 176.172 175.510 0.201 0.000 1.242 148 N CA -0.338 52.798 53.050 0.144 0.000 0.959 148 N CB 0.715 39.230 38.487 0.048 0.000 1.201 148 N HN 0.423 nan 8.380 nan 0.000 0.511 149 E N 0.258 120.589 120.200 0.217 0.000 2.095 149 E HA -0.267 4.084 4.350 0.002 0.000 0.212 149 E C 1.641 178.300 176.600 0.098 0.000 1.044 149 E CA 2.486 59.004 56.400 0.197 0.000 0.857 149 E CB -1.357 28.428 29.700 0.141 0.000 0.764 149 E HN 0.814 nan 8.360 nan 0.000 0.462 150 T N 1.761 116.335 114.554 0.033 0.000 2.665 150 T HA -0.194 4.157 4.350 0.002 0.000 0.268 150 T C 1.811 176.462 174.700 -0.081 0.000 1.035 150 T CA 1.814 63.893 62.100 -0.034 0.000 1.151 150 T CB -0.279 68.549 68.868 -0.066 0.000 0.862 150 T HN 0.316 nan 8.240 nan 0.000 0.438 151 E N -0.044 120.093 120.200 -0.106 0.000 2.031 151 E HA -0.130 4.221 4.350 0.002 0.000 0.193 151 E C 2.028 178.691 176.600 0.105 0.000 0.994 151 E CA 0.946 57.208 56.400 -0.229 0.000 0.800 151 E CB -0.265 29.305 29.700 -0.216 0.000 0.752 151 E HN 0.659 nan 8.360 nan 0.000 0.447 152 W N 1.940 123.202 121.300 -0.064 0.000 2.465 152 W HA -0.139 4.522 4.660 0.002 0.000 0.268 152 W C 1.338 177.820 176.519 -0.062 0.000 1.242 152 W CA 1.313 58.585 57.345 -0.121 0.000 1.248 152 W CB 0.199 29.290 29.460 -0.615 0.000 1.118 152 W HN 0.042 nan 8.180 nan 0.000 0.587 153 T N 1.451 115.933 114.554 -0.121 0.000 2.809 153 T HA -0.126 4.225 4.350 0.002 0.000 0.260 153 T C 1.845 176.474 174.700 -0.117 0.000 1.039 153 T CA 1.603 63.580 62.100 -0.205 0.000 1.141 153 T CB -0.388 68.424 68.868 -0.094 0.000 0.869 153 T HN 0.077 nan 8.240 nan 0.000 0.437 154 I N 0.223 120.787 120.570 -0.010 0.000 2.163 154 I HA -0.220 3.951 4.170 0.002 0.000 0.243 154 I C 2.302 178.547 176.117 0.213 0.000 1.085 154 I CA 1.659 63.011 61.300 0.087 0.000 1.347 154 I CB -0.434 37.608 38.000 0.071 0.000 1.044 154 I HN 0.216 nan 8.210 nan 0.000 0.408 155 Y N 1.942 122.362 120.300 0.201 0.000 2.081 155 Y HA -0.349 4.202 4.550 0.002 0.000 0.280 155 Y C 2.735 178.703 175.900 0.113 0.000 1.163 155 Y CA 1.901 60.137 58.100 0.227 0.000 1.135 155 Y CB -0.430 38.175 38.460 0.241 0.000 0.970 155 Y HN 0.204 nan 8.280 nan 0.000 0.498 156 Q N -0.539 119.118 119.800 -0.239 0.000 2.061 156 Q HA -0.247 4.094 4.340 0.002 0.000 0.204 156 Q C 1.948 177.879 176.000 -0.114 0.000 0.984 156 Q CA 1.804 57.389 55.803 -0.364 0.000 0.846 156 Q CB -0.478 27.896 28.738 -0.607 0.000 0.902 156 Q HN 0.517 nan 8.270 nan 0.000 0.421 157 D N 0.050 120.416 120.400 -0.058 0.000 2.106 157 D HA -0.208 4.433 4.640 0.002 0.000 0.191 157 D C 1.479 177.858 176.300 0.132 0.000 0.997 157 D CA 1.421 55.438 54.000 0.028 0.000 0.834 157 D CB -0.259 40.552 40.800 0.017 0.000 0.956 157 D HN 0.351 nan 8.370 nan 0.000 0.448 158 W N 0.649 121.933 121.300 -0.026 0.000 2.333 158 W HA -0.232 4.429 4.660 0.001 0.000 0.316 158 W C 2.540 179.097 176.519 0.064 0.000 1.215 158 W CA 2.178 59.538 57.345 0.025 0.000 1.278 158 W CB -0.787 28.668 29.460 -0.009 0.000 1.154 158 W HN 0.143 nan 8.180 nan 0.000 0.486 159 H N 0.197 119.274 119.070 0.012 0.000 2.352 159 H HA -0.175 4.382 4.556 0.002 0.000 0.299 159 H C 1.746 177.035 175.328 -0.065 0.000 1.097 159 H CA 2.274 58.213 56.048 -0.182 0.000 1.311 159 H CB -0.593 29.036 29.762 -0.221 0.000 1.377 159 H HN 0.129 nan 8.280 nan 0.000 0.504 160 D N -0.248 120.282 120.400 0.218 0.000 2.104 160 D HA -0.174 4.467 4.640 0.002 0.000 0.194 160 D C 2.086 178.439 176.300 0.088 0.000 0.994 160 D CA 0.954 55.057 54.000 0.171 0.000 0.830 160 D CB -0.526 40.323 40.800 0.082 0.000 0.959 160 D HN 0.427 nan 8.370 nan 0.000 0.452 161 W N 1.139 122.365 121.300 -0.123 0.000 2.381 161 W HA -0.155 4.505 4.660 0.001 0.000 0.321 161 W C 2.391 178.791 176.519 -0.197 0.000 1.196 161 W CA 1.115 58.366 57.345 -0.157 0.000 1.304 161 W CB -0.417 28.948 29.460 -0.158 0.000 1.166 161 W HN -0.166 nan 8.180 nan 0.000 0.473 162 M N 0.353 119.852 119.600 -0.169 0.000 2.147 162 M HA -0.316 4.165 4.480 0.002 0.000 0.253 162 M C 1.246 177.453 176.300 -0.155 0.000 1.075 162 M CA 1.953 57.105 55.300 -0.247 0.000 1.085 162 M CB -2.138 30.051 32.600 -0.685 0.000 1.305 162 M HN 0.073 nan 8.290 nan 0.000 0.409 163 N N 0.451 119.053 118.700 -0.163 0.000 2.485 163 N HA -0.007 4.734 4.740 0.002 0.000 0.199 163 N C 0.909 176.423 175.510 0.005 0.000 1.236 163 N CA 0.138 53.194 53.050 0.010 0.000 0.852 163 N CB -0.091 38.536 38.487 0.234 0.000 1.018 163 N HN 0.310 nan 8.380 nan 0.000 0.457 164 N N -0.881 117.684 118.700 -0.225 0.000 2.257 164 N HA 0.081 4.822 4.740 0.002 0.000 0.200 164 N C 0.794 176.040 175.510 -0.440 0.000 1.163 164 N CA 0.207 53.088 53.050 -0.281 0.000 0.891 164 N CB 0.616 38.912 38.487 -0.318 0.000 1.067 164 N HN 0.248 nan 8.380 nan 0.000 0.497 165 Q N 0.270 119.657 119.800 -0.688 0.000 2.010 165 Q HA 0.134 4.475 4.340 0.002 0.000 0.215 165 Q C 1.842 177.428 176.000 -0.690 0.000 0.984 165 Q CA 0.792 56.034 55.803 -0.935 0.000 0.853 165 Q CB -0.960 26.745 28.738 -1.722 0.000 0.922 165 Q HN 0.196 nan 8.270 nan 0.000 0.478 166 F N 1.086 120.893 119.950 -0.239 0.000 2.113 166 F HA 0.099 4.627 4.527 0.001 0.000 0.297 166 F C 2.339 178.068 175.800 -0.118 0.000 1.103 166 F CA 0.845 58.750 58.000 -0.158 0.000 1.248 166 F CB -1.621 37.286 39.000 -0.155 0.000 0.999 166 F HN 0.242 nan 8.300 nan 0.000 0.475 167 G N 0.136 109.024 108.800 0.147 0.000 2.605 167 G HA2 -0.312 3.649 3.960 0.002 0.000 0.222 167 G HA3 -0.312 3.649 3.960 0.002 0.000 0.222 167 G C 1.616 176.564 174.900 0.079 0.000 1.092 167 G CA 0.811 45.969 45.100 0.096 0.000 0.730 167 G HN 0.286 nan 8.290 nan 0.000 0.588 168 Q N 0.679 120.485 119.800 0.009 0.000 2.297 168 Q HA -0.085 4.256 4.340 0.002 0.000 0.208 168 Q C 2.556 178.548 176.000 -0.014 0.000 0.981 168 Q CA 1.549 57.340 55.803 -0.020 0.000 0.876 168 Q CB -0.125 28.570 28.738 -0.073 0.000 0.921 168 Q HN 0.671 nan 8.270 nan 0.000 0.446 169 S N -2.164 113.547 115.700 0.018 0.000 2.559 169 S HA 0.214 4.685 4.470 0.002 0.000 0.226 169 S C 1.187 175.830 174.600 0.071 0.000 1.000 169 S CA -0.370 57.846 58.200 0.026 0.000 0.948 169 S CB 0.150 63.367 63.200 0.028 0.000 0.870 169 S HN 0.258 nan 8.310 nan 0.000 0.497 170 L N 1.509 122.794 121.223 0.103 0.000 2.741 170 L HA 0.366 4.707 4.340 0.002 0.000 0.237 170 L C 0.111 177.126 176.870 0.241 0.000 1.178 170 L CA -0.140 54.812 54.840 0.187 0.000 0.973 170 L CB -0.087 42.042 42.059 0.117 0.000 1.255 170 L HN 0.286 nan 8.230 nan 0.000 0.498 171 E N 1.778 122.061 120.200 0.139 0.000 2.414 171 E HA 0.149 4.500 4.350 0.002 0.000 0.263 171 E C -0.358 176.355 176.600 0.188 0.000 1.000 171 E CA 0.015 56.482 56.400 0.112 0.000 0.914 171 E CB 1.009 30.518 29.700 -0.319 0.000 0.948 171 E HN 0.258 nan 8.360 nan 0.000 0.444 172 L N 2.679 124.141 121.223 0.399 0.000 2.418 172 L HA 0.106 4.447 4.340 0.002 0.000 0.265 172 L C 0.925 177.898 176.870 0.171 0.000 1.143 172 L CA -0.254 54.745 54.840 0.264 0.000 0.809 172 L CB 0.504 42.764 42.059 0.334 0.000 1.124 172 L HN 0.560 nan 8.230 nan 0.000 0.456 173 D N 0.746 121.170 120.400 0.041 0.000 2.423 173 D HA 0.219 4.860 4.640 0.002 0.000 0.208 173 D C 0.578 176.881 176.300 0.005 0.000 1.068 173 D CA 0.420 54.418 54.000 -0.005 0.000 0.860 173 D CB 1.523 42.269 40.800 -0.090 0.000 0.992 173 D HN 0.710 nan 8.370 nan 0.000 0.504 174 G N 0.183 109.014 108.800 0.052 0.000 2.547 174 G HA2 0.562 4.522 3.960 0.002 0.000 0.291 174 G HA3 0.562 4.522 3.960 0.002 0.000 0.291 174 G C -1.733 173.278 174.900 0.185 0.000 1.471 174 G CA -0.640 44.562 45.100 0.170 0.000 0.798 174 G HN -0.018 nan 8.290 nan 0.000 0.504 175 I N 0.233 120.928 120.570 0.209 0.000 2.686 175 I HA 0.482 4.653 4.170 0.002 0.000 0.295 175 I C -0.803 175.309 176.117 -0.009 0.000 1.114 175 I CA -0.835 60.515 61.300 0.084 0.000 1.038 175 I CB 2.622 40.603 38.000 -0.032 0.000 1.238 175 I HN 0.253 nan 8.210 nan 0.000 0.420 176 I N 5.587 126.180 120.570 0.038 0.000 2.411 176 I HA 0.205 4.376 4.170 0.002 0.000 0.284 176 I C -1.239 174.935 176.117 0.096 0.000 1.012 176 I CA -0.771 60.519 61.300 -0.015 0.000 1.119 176 I CB 1.421 39.469 38.000 0.080 0.000 1.261 176 I HN 0.433 nan 8.210 nan 0.000 0.448 177 Y N 7.927 128.159 120.300 -0.113 0.000 2.425 177 Y HA 0.413 4.964 4.550 0.002 0.000 0.347 177 Y C -0.591 175.265 175.900 -0.074 0.000 0.976 177 Y CA -1.188 56.874 58.100 -0.064 0.000 1.190 177 Y CB 0.639 39.034 38.460 -0.107 0.000 1.136 177 Y HN 0.377 nan 8.280 nan 0.000 0.517 178 L N 7.369 128.558 121.223 -0.057 0.000 2.334 178 L HA 0.250 4.591 4.340 0.002 0.000 0.286 178 L C 0.366 176.983 176.870 -0.423 0.000 1.108 178 L CA -0.048 54.645 54.840 -0.244 0.000 0.875 178 L CB 0.242 42.258 42.059 -0.072 0.000 1.246 178 L HN 0.585 nan 8.230 nan 0.000 0.439 179 Q N 2.930 122.299 119.800 -0.718 0.000 2.314 179 Q HA 0.607 4.948 4.340 0.002 0.000 0.258 179 Q C -0.731 175.135 176.000 -0.223 0.000 0.954 179 Q CA -0.291 55.110 55.803 -0.671 0.000 0.890 179 Q CB 1.363 29.700 28.738 -0.668 0.000 1.210 179 Q HN 0.731 nan 8.270 nan 0.000 0.410 180 A N 2.327 125.115 122.820 -0.053 0.000 2.547 180 A HA 0.325 4.646 4.320 0.002 0.000 0.298 180 A C -0.435 177.125 177.584 -0.040 0.000 1.062 180 A CA -0.470 51.555 52.037 -0.019 0.000 0.748 180 A CB 0.849 19.848 19.000 -0.002 0.000 1.288 180 A HN 0.799 nan 8.150 nan 0.000 0.396 181 T N 1.724 116.217 114.554 -0.102 0.000 2.946 181 T HA 0.265 4.616 4.350 0.002 0.000 0.312 181 T C -0.782 173.776 174.700 -0.237 0.000 1.066 181 T CA 0.157 62.109 62.100 -0.246 0.000 1.138 181 T CB 0.451 69.232 68.868 -0.145 0.000 1.014 181 T HN 0.448 nan 8.240 nan 0.000 0.544 182 P HA -0.125 nan 4.420 nan 0.000 0.219 182 P C 0.968 178.209 177.300 -0.099 0.000 1.146 182 P CA 1.200 64.175 63.100 -0.209 0.000 0.808 182 P CB 0.209 31.753 31.700 -0.259 0.000 0.779 183 E N -0.439 119.703 120.200 -0.096 0.000 2.072 183 E HA -0.092 4.259 4.350 0.002 0.000 0.191 183 E C 2.238 178.843 176.600 0.009 0.000 0.985 183 E CA 1.631 58.008 56.400 -0.039 0.000 0.801 183 E CB -1.117 28.553 29.700 -0.049 0.000 0.750 183 E HN 0.181 nan 8.360 nan 0.000 0.452 184 T N -0.098 114.454 114.554 -0.003 0.000 2.759 184 T HA -0.182 4.169 4.350 0.002 0.000 0.269 184 T C 1.950 176.702 174.700 0.088 0.000 1.042 184 T CA 1.209 63.339 62.100 0.050 0.000 1.140 184 T CB -0.419 68.465 68.868 0.026 0.000 0.864 184 T HN 0.298 nan 8.240 nan 0.000 0.455 185 C N 0.792 120.116 119.300 0.040 0.000 2.453 185 C HA 0.071 4.532 4.460 0.002 0.000 0.277 185 C C 2.590 177.619 174.990 0.066 0.000 1.262 185 C CA 0.070 59.116 59.018 0.047 0.000 1.718 185 C CB -1.301 26.454 27.740 0.025 0.000 2.031 185 C HN 0.469 nan 8.230 nan 0.000 0.480 186 L N 0.658 121.918 121.223 0.060 0.000 2.127 186 L HA -0.170 4.171 4.340 0.002 0.000 0.211 186 L C 2.424 179.360 176.870 0.110 0.000 1.089 186 L CA 2.198 57.079 54.840 0.069 0.000 0.757 186 L CB -1.030 41.055 42.059 0.043 0.000 0.899 186 L HN 0.494 nan 8.230 nan 0.000 0.434 187 H N -0.260 118.835 119.070 0.041 0.000 2.299 187 H HA -0.048 4.509 4.556 0.002 0.000 0.302 187 H C 2.306 177.699 175.328 0.109 0.000 1.078 187 H CA 1.936 58.031 56.048 0.078 0.000 1.323 187 H CB 0.006 29.798 29.762 0.051 0.000 1.381 187 H HN 0.243 nan 8.280 nan 0.000 0.498 188 R N -0.191 120.308 120.500 -0.002 0.000 2.241 188 R HA -0.043 4.298 4.340 0.002 0.000 0.224 188 R C 2.256 178.523 176.300 -0.056 0.000 1.101 188 R CA 1.177 57.232 56.100 -0.075 0.000 0.995 188 R CB -0.107 30.183 30.300 -0.016 0.000 0.870 188 R HN 0.434 nan 8.270 nan 0.000 0.463 189 I N -0.576 119.998 120.570 0.006 0.000 2.439 189 I HA -0.260 3.911 4.170 0.002 0.000 0.251 189 I C 2.082 178.215 176.117 0.027 0.000 1.139 189 I CA 0.979 62.296 61.300 0.028 0.000 1.438 189 I CB -0.166 37.870 38.000 0.059 0.000 1.085 189 I HN 0.157 nan 8.210 nan 0.000 0.427 190 Y N 1.775 122.008 120.300 -0.112 0.000 2.153 190 Y HA -0.123 4.428 4.550 0.002 0.000 0.289 190 Y C 2.303 178.114 175.900 -0.149 0.000 1.127 190 Y CA 1.376 59.405 58.100 -0.120 0.000 1.131 190 Y CB -0.414 37.971 38.460 -0.125 0.000 0.995 190 Y HN -0.048 nan 8.280 nan 0.000 0.505 191 L N 0.597 121.618 121.223 -0.337 0.000 2.081 191 L HA -0.277 4.064 4.340 0.002 0.000 0.212 191 L C 2.753 179.458 176.870 -0.274 0.000 1.080 191 L CA 2.003 56.616 54.840 -0.379 0.000 0.754 191 L CB -0.721 41.161 42.059 -0.295 0.000 0.893 191 L HN 0.285 nan 8.230 nan 0.000 0.433 192 R N -0.261 120.127 120.500 -0.185 0.000 2.070 192 R HA -0.081 4.260 4.340 0.002 0.000 0.227 192 R C 1.536 177.760 176.300 -0.126 0.000 1.147 192 R CA 1.924 57.949 56.100 -0.125 0.000 0.924 192 R CB -0.068 30.190 30.300 -0.070 0.000 0.827 192 R HN 0.377 nan 8.270 nan 0.000 0.431 193 G N -0.349 108.383 108.800 -0.112 0.000 2.893 193 G HA2 -0.154 3.807 3.960 0.002 0.000 0.160 193 G HA3 -0.154 3.807 3.960 0.002 0.000 0.160 193 G C -0.905 173.971 174.900 -0.040 0.000 2.432 193 G CA -0.218 44.825 45.100 -0.095 0.000 1.388 193 G HN 0.347 nan 8.290 nan 0.000 0.415 194 R N 1.333 121.823 120.500 -0.017 0.000 4.339 194 R HA -0.162 4.179 4.340 0.002 0.000 0.105 194 R C 0.137 176.444 176.300 0.012 0.000 0.301 194 R CA 0.651 56.758 56.100 0.013 0.000 0.787 194 R CB -0.496 29.830 30.300 0.043 0.000 1.118 194 R HN 0.527 nan 8.270 nan 0.000 0.220 195 N N 2.171 120.876 118.700 0.009 0.000 2.627 195 N HA -0.094 4.647 4.740 0.002 0.000 0.196 195 N C 0.446 175.958 175.510 0.005 0.000 1.268 195 N CA 0.740 53.793 53.050 0.005 0.000 0.904 195 N CB 0.237 38.727 38.487 0.004 0.000 1.016 195 N HN 0.563 nan 8.380 nan 0.000 0.448 196 E N 0.255 120.468 120.200 0.021 0.000 2.162 196 E HA 0.040 4.391 4.350 0.002 0.000 0.193 196 E C 0.982 177.515 176.600 -0.111 0.000 0.953 196 E CA 0.524 56.947 56.400 0.038 0.000 0.849 196 E CB 0.109 29.907 29.700 0.162 0.000 0.810 196 E HN 0.424 nan 8.360 nan 0.000 0.470 197 E N 1.024 121.165 120.200 -0.099 0.000 2.502 197 E HA -0.049 4.302 4.350 0.002 0.000 0.194 197 E C 1.249 177.746 176.600 -0.171 0.000 1.062 197 E CA 0.112 56.376 56.400 -0.227 0.000 0.867 197 E CB 0.127 29.807 29.700 -0.032 0.000 0.888 197 E HN 0.135 nan 8.360 nan 0.000 0.510 198 Q N -0.047 119.692 119.800 -0.102 0.000 2.437 198 Q HA -0.054 4.287 4.340 0.002 0.000 0.210 198 Q C 1.968 177.916 176.000 -0.087 0.000 0.972 198 Q CA 1.106 56.879 55.803 -0.049 0.000 0.903 198 Q CB -0.112 28.623 28.738 -0.005 0.000 0.967 198 Q HN 0.393 nan 8.270 nan 0.000 0.486 199 G N -0.042 108.660 108.800 -0.164 0.000 2.838 199 G HA2 0.109 4.070 3.960 0.002 0.000 0.210 199 G HA3 0.109 4.070 3.960 0.002 0.000 0.210 199 G C 0.697 175.489 174.900 -0.180 0.000 1.153 199 G CA -0.386 44.620 45.100 -0.158 0.000 0.778 199 G HN 0.203 nan 8.290 nan 0.000 0.539 200 I N 3.064 123.499 120.570 -0.225 0.000 2.668 200 I HA 0.112 4.283 4.170 0.002 0.000 0.285 200 I C -1.534 174.555 176.117 -0.047 0.000 1.168 200 I CA -1.160 60.044 61.300 -0.160 0.000 1.424 200 I CB 0.898 38.843 38.000 -0.091 0.000 1.377 200 I HN 0.074 nan 8.210 nan 0.000 0.560 201 P HA 0.145 nan 4.420 nan 0.000 0.283 201 P C 0.392 177.725 177.300 0.054 0.000 1.278 201 P CA -0.674 62.434 63.100 0.014 0.000 0.834 201 P CB 1.774 33.478 31.700 0.007 0.000 1.150 202 L N 1.267 122.505 121.223 0.026 0.000 2.017 202 L HA -0.190 4.151 4.340 0.002 0.000 0.208 202 L C 2.138 179.020 176.870 0.020 0.000 1.073 202 L CA 2.132 56.980 54.840 0.013 0.000 0.745 202 L CB -1.456 40.598 42.059 -0.008 0.000 0.894 202 L HN 0.274 nan 8.230 nan 0.000 0.432 203 E N -1.049 119.173 120.200 0.036 0.000 2.086 203 E HA -0.337 4.014 4.350 0.002 0.000 0.205 203 E C 2.057 178.703 176.600 0.076 0.000 1.027 203 E CA 2.242 58.670 56.400 0.047 0.000 0.830 203 E CB -0.843 28.894 29.700 0.061 0.000 0.751 203 E HN 0.617 nan 8.360 nan 0.000 0.456 204 Y N 0.637 120.926 120.300 -0.017 0.000 2.097 204 Y HA -0.194 4.357 4.550 0.001 0.000 0.282 204 Y C 2.009 177.899 175.900 -0.016 0.000 1.152 204 Y CA 1.596 59.695 58.100 -0.002 0.000 1.136 204 Y CB -0.415 38.060 38.460 0.025 0.000 0.975 204 Y HN 0.005 nan 8.280 nan 0.000 0.498 205 L N -0.093 121.127 121.223 -0.005 0.000 2.083 205 L HA -0.210 4.131 4.340 0.002 0.000 0.209 205 L C 2.551 179.320 176.870 -0.168 0.000 1.083 205 L CA 1.817 56.594 54.840 -0.105 0.000 0.752 205 L CB -0.584 41.459 42.059 -0.026 0.000 0.899 205 L HN 0.313 nan 8.230 nan 0.000 0.433 206 E N 0.649 120.744 120.200 -0.174 0.000 2.031 206 E HA -0.239 4.112 4.350 0.002 0.000 0.193 206 E C 2.153 178.498 176.600 -0.425 0.000 0.994 206 E CA 1.223 57.428 56.400 -0.325 0.000 0.800 206 E CB 0.136 29.688 29.700 -0.248 0.000 0.752 206 E HN 0.376 nan 8.360 nan 0.000 0.447 207 K N 0.275 120.541 120.400 -0.223 0.000 2.032 207 K HA -0.158 4.163 4.320 0.002 0.000 0.209 207 K C 2.321 178.831 176.600 -0.149 0.000 1.048 207 K CA 1.332 57.547 56.287 -0.119 0.000 0.927 207 K CB -0.229 32.239 32.500 -0.054 0.000 0.712 207 K HN 0.245 nan 8.250 nan 0.000 0.441 208 L N -0.025 121.042 121.223 -0.259 0.000 2.201 208 L HA -0.189 4.152 4.340 0.002 0.000 0.212 208 L C 2.529 179.376 176.870 -0.038 0.000 1.105 208 L CA 1.007 55.696 54.840 -0.253 0.000 0.775 208 L CB -0.460 41.331 42.059 -0.447 0.000 0.913 208 L HN 0.284 nan 8.230 nan 0.000 0.440 209 H N -0.535 118.416 119.070 -0.198 0.000 2.276 209 H HA -0.184 4.373 4.556 0.002 0.000 0.301 209 H C 2.158 177.526 175.328 0.067 0.000 1.073 209 H CA 1.885 57.860 56.048 -0.123 0.000 1.311 209 H CB -0.336 29.272 29.762 -0.258 0.000 1.379 209 H HN 0.248 nan 8.280 nan 0.000 0.494 210 Y N 0.600 120.948 120.300 0.081 0.000 2.193 210 Y HA -0.262 4.289 4.550 0.002 0.000 0.285 210 Y C 2.526 178.440 175.900 0.023 0.000 1.166 210 Y CA 0.620 58.743 58.100 0.039 0.000 1.181 210 Y CB -0.030 38.479 38.460 0.081 0.000 0.976 210 Y HN 0.145 nan 8.280 nan 0.000 0.520 211 K N -0.057 120.447 120.400 0.173 0.000 2.032 211 K HA -0.202 4.119 4.320 0.002 0.000 0.209 211 K C 1.663 178.318 176.600 0.091 0.000 1.048 211 K CA 1.763 58.111 56.287 0.102 0.000 0.927 211 K CB -0.690 31.816 32.500 0.011 0.000 0.712 211 K HN 0.451 nan 8.250 nan 0.000 0.441 212 H N 1.033 120.076 119.070 -0.044 0.000 2.293 212 H HA -0.063 4.493 4.556 0.002 0.000 0.300 212 H C 2.154 177.326 175.328 -0.261 0.000 1.082 212 H CA 1.567 57.533 56.048 -0.137 0.000 1.308 212 H CB -0.006 29.642 29.762 -0.191 0.000 1.375 212 H HN 0.205 nan 8.280 nan 0.000 0.495 213 E N -0.033 120.118 120.200 -0.081 0.000 2.049 213 E HA -0.221 4.130 4.350 0.002 0.000 0.198 213 E C 2.452 179.015 176.600 -0.062 0.000 1.007 213 E CA 1.374 57.709 56.400 -0.109 0.000 0.809 213 E CB -0.559 29.128 29.700 -0.021 0.000 0.749 213 E HN 0.320 nan 8.360 nan 0.000 0.450 214 S N -0.264 115.506 115.700 0.117 0.000 2.383 214 S HA -0.167 4.304 4.470 0.002 0.000 0.229 214 S C 1.572 176.272 174.600 0.166 0.000 1.030 214 S CA 1.404 59.718 58.200 0.190 0.000 1.002 214 S CB -0.212 63.094 63.200 0.177 0.000 0.829 214 S HN 0.448 nan 8.310 nan 0.000 0.467 215 W N 1.312 122.550 121.300 -0.104 0.000 2.480 215 W HA 0.279 4.940 4.660 0.002 0.000 0.299 215 W C 1.580 177.990 176.519 -0.181 0.000 1.187 215 W CA 0.780 58.040 57.345 -0.142 0.000 1.347 215 W CB -0.512 28.841 29.460 -0.178 0.000 1.121 215 W HN 0.273 nan 8.180 nan 0.000 0.533 216 L N -0.139 120.788 121.223 -0.495 0.000 2.463 216 L HA 0.048 4.389 4.340 0.002 0.000 0.219 216 L C 1.955 178.613 176.870 -0.353 0.000 1.088 216 L CA 0.021 54.462 54.840 -0.664 0.000 0.849 216 L CB -0.473 41.048 42.059 -0.896 0.000 1.012 216 L HN 0.016 nan 8.230 nan 0.000 0.468 217 L N -1.183 119.867 121.223 -0.289 0.000 2.379 217 L HA 0.086 4.427 4.340 0.002 0.000 0.190 217 L C 2.461 179.196 176.870 -0.225 0.000 1.111 217 L CA 1.285 55.973 54.840 -0.253 0.000 0.820 217 L CB -0.360 41.483 42.059 -0.360 0.000 1.046 217 L HN 0.132 nan 8.230 nan 0.000 0.485 218 H N 0.608 119.676 119.070 -0.003 0.000 2.548 218 H HA 0.183 4.740 4.556 0.002 0.000 0.268 218 H C 0.364 175.692 175.328 0.000 0.000 0.975 218 H CA 0.321 56.372 56.048 0.006 0.000 1.195 218 H CB -0.043 29.729 29.762 0.017 0.000 1.397 218 H HN 0.248 nan 8.280 nan 0.000 0.572 219 R N 0.137 120.669 120.500 0.053 0.000 3.610 219 R HA -0.189 4.152 4.340 0.002 0.000 0.274 219 R C 1.127 177.477 176.300 0.084 0.000 1.123 219 R CA 1.008 57.128 56.100 0.034 0.000 0.747 219 R CB -2.418 27.876 30.300 -0.010 0.000 1.149 219 R HN 0.545 nan 8.270 nan 0.000 0.471 220 T N -2.434 112.192 114.554 0.119 0.000 3.044 220 T HA 0.094 4.444 4.350 0.002 0.000 0.255 220 T C 0.948 175.711 174.700 0.106 0.000 1.073 220 T CA -0.060 62.100 62.100 0.099 0.000 1.125 220 T CB 0.312 69.233 68.868 0.088 0.000 0.908 220 T HN 0.327 nan 8.240 nan 0.000 0.480 221 L N 2.200 123.510 121.223 0.145 0.000 2.597 221 L HA 0.343 4.683 4.340 0.002 0.000 0.271 221 L C -0.147 176.784 176.870 0.103 0.000 1.157 221 L CA -0.421 54.501 54.840 0.136 0.000 0.928 221 L CB 0.280 42.438 42.059 0.166 0.000 1.216 221 L HN -0.014 nan 8.230 nan 0.000 0.481 222 K N 3.169 123.612 120.400 0.072 0.000 2.249 222 K HA 0.287 4.608 4.320 0.002 0.000 0.280 222 K C 0.414 176.994 176.600 -0.033 0.000 1.033 222 K CA -0.056 56.252 56.287 0.035 0.000 0.946 222 K CB 1.156 33.692 32.500 0.060 0.000 1.005 222 K HN 0.743 nan 8.250 nan 0.000 0.469 223 T N -0.241 114.223 114.554 -0.151 0.000 3.753 223 T HA 0.221 4.572 4.350 0.002 0.000 0.299 223 T C 0.563 175.268 174.700 0.008 0.000 1.202 223 T CA -0.277 61.600 62.100 -0.372 0.000 0.945 223 T CB 0.084 68.681 68.868 -0.451 0.000 2.279 223 T HN 0.655 nan 8.240 nan 0.000 0.509 224 N N -1.481 117.303 118.700 0.140 0.000 2.036 224 N HA 0.199 4.940 4.740 0.002 0.000 0.224 224 N C -1.541 173.843 175.510 -0.209 0.000 1.381 224 N CA -0.222 52.862 53.050 0.057 0.000 0.746 224 N CB 0.652 39.220 38.487 0.135 0.000 1.213 224 N HN 0.340 nan 8.380 nan 0.000 0.524 225 F N 1.257 121.152 119.950 -0.093 0.000 2.564 225 F HA 0.371 4.899 4.527 0.001 0.000 0.368 225 F C 0.534 176.252 175.800 -0.137 0.000 1.127 225 F CA -1.152 56.803 58.000 -0.075 0.000 1.170 225 F CB 0.932 39.822 39.000 -0.183 0.000 1.397 225 F HN -0.073 nan 8.300 nan 0.000 0.493 226 D N 0.849 121.287 120.400 0.064 0.000 2.420 226 D HA -0.222 4.419 4.640 0.002 0.000 0.233 226 D C 1.595 177.950 176.300 0.091 0.000 1.017 226 D CA 1.242 55.272 54.000 0.049 0.000 0.951 226 D CB 0.067 40.893 40.800 0.044 0.000 0.877 226 D HN 0.675 nan 8.370 nan 0.000 0.528 227 Y N -1.129 119.203 120.300 0.054 0.000 2.503 227 Y HA 0.193 4.744 4.550 0.002 0.000 0.277 227 Y C 1.911 177.822 175.900 0.018 0.000 1.102 227 Y CA -0.022 58.101 58.100 0.039 0.000 1.261 227 Y CB -0.629 37.867 38.460 0.061 0.000 1.096 227 Y HN -0.174 nan 8.280 nan 0.000 0.546 228 L N 0.751 121.571 121.223 -0.671 0.000 2.349 228 L HA -0.193 4.148 4.340 0.002 0.000 0.220 228 L C 2.418 179.180 176.870 -0.180 0.000 1.130 228 L CA 1.347 55.867 54.840 -0.533 0.000 0.791 228 L CB -0.539 41.194 42.059 -0.543 0.000 0.918 228 L HN 0.316 nan 8.230 nan 0.000 0.444 229 Q N 0.807 120.548 119.800 -0.097 0.000 2.112 229 Q HA -0.188 4.153 4.340 0.002 0.000 0.206 229 Q C 1.022 177.019 176.000 -0.005 0.000 0.987 229 Q CA 1.511 57.297 55.803 -0.029 0.000 0.858 229 Q CB 0.116 28.856 28.738 0.002 0.000 0.905 229 Q HN 0.301 nan 8.270 nan 0.000 0.420 230 E N -0.253 119.964 120.200 0.028 0.000 2.598 230 E HA 0.218 4.569 4.350 0.002 0.000 0.233 230 E C -1.190 175.444 176.600 0.056 0.000 1.173 230 E CA -0.172 56.253 56.400 0.042 0.000 1.473 230 E CB 0.600 30.332 29.700 0.054 0.000 1.398 230 E HN -0.018 nan 8.360 nan 0.000 0.431 231 V N 2.203 122.137 119.914 0.034 0.000 2.448 231 V HA 0.300 4.421 4.120 0.002 0.000 0.295 231 V C -2.202 173.921 176.094 0.047 0.000 1.025 231 V CA -2.156 60.175 62.300 0.053 0.000 0.859 231 V CB 1.973 33.825 31.823 0.049 0.000 0.988 231 V HN 0.130 nan 8.190 nan 0.000 0.431 232 P HA 0.293 nan 4.420 nan 0.000 0.266 232 P C -0.808 176.648 177.300 0.259 0.000 1.195 232 P CA 0.220 63.441 63.100 0.201 0.000 0.768 232 P CB 0.373 32.188 31.700 0.192 0.000 0.838 233 I N 3.103 123.768 120.570 0.158 0.000 2.503 233 I HA 0.191 4.362 4.170 0.002 0.000 0.282 233 I C -0.669 175.330 176.117 -0.197 0.000 1.059 233 I CA -0.952 60.321 61.300 -0.045 0.000 1.081 233 I CB 1.572 39.502 38.000 -0.117 0.000 1.210 233 I HN 0.154 nan 8.210 nan 0.000 0.450 234 L N 6.783 127.665 121.223 -0.569 0.000 2.265 234 L HA 0.519 4.860 4.340 0.002 0.000 0.288 234 L C -0.127 176.565 176.870 -0.297 0.000 1.058 234 L CA 0.714 55.214 54.840 -0.566 0.000 0.809 234 L CB 1.265 42.684 42.059 -1.067 0.000 1.179 234 L HN 0.474 nan 8.230 nan 0.000 0.429 235 T N 6.712 121.154 114.554 -0.187 0.000 2.794 235 T HA 0.635 4.986 4.350 0.002 0.000 0.280 235 T C -0.417 174.155 174.700 -0.213 0.000 0.987 235 T CA -0.358 61.644 62.100 -0.164 0.000 0.993 235 T CB 0.852 69.665 68.868 -0.091 0.000 0.939 235 T HN 0.464 nan 8.240 nan 0.000 0.449 236 L N 2.406 123.459 121.223 -0.283 0.000 2.385 236 L HA 0.488 4.829 4.340 0.002 0.000 0.273 236 L C -0.320 176.372 176.870 -0.298 0.000 0.990 236 L CA -1.111 53.561 54.840 -0.280 0.000 0.821 236 L CB 2.020 43.871 42.059 -0.347 0.000 1.279 236 L HN 0.572 nan 8.230 nan 0.000 0.412 237 D N 2.076 122.340 120.400 -0.228 0.000 2.338 237 D HA 0.257 4.898 4.640 0.002 0.000 0.255 237 D C 0.340 176.521 176.300 -0.198 0.000 1.237 237 D CA -0.269 53.618 54.000 -0.188 0.000 0.883 237 D CB 1.217 41.942 40.800 -0.125 0.000 1.087 237 D HN 0.347 nan 8.370 nan 0.000 0.485 238 V N 1.944 121.767 119.914 -0.153 0.000 2.843 238 V HA 0.349 4.469 4.120 0.002 0.000 0.366 238 V C 0.728 176.884 176.094 0.102 0.000 1.283 238 V CA -0.580 61.680 62.300 -0.065 0.000 1.303 238 V CB 0.229 32.102 31.823 0.083 0.000 1.418 238 V HN 0.467 nan 8.190 nan 0.000 0.598 239 N N 1.124 119.838 118.700 0.024 0.000 2.376 239 N HA 0.054 4.795 4.740 0.002 0.000 0.177 239 N C 0.551 176.105 175.510 0.074 0.000 1.024 239 N CA 0.548 53.625 53.050 0.045 0.000 0.893 239 N CB 0.459 38.946 38.487 0.001 0.000 0.980 239 N HN 0.631 nan 8.380 nan 0.000 0.439 240 E N 1.107 121.344 120.200 0.062 0.000 2.283 240 E HA 0.120 4.471 4.350 0.002 0.000 0.267 240 E C -0.227 176.478 176.600 0.176 0.000 1.045 240 E CA -0.459 55.986 56.400 0.076 0.000 0.884 240 E CB 1.114 30.828 29.700 0.023 0.000 1.106 240 E HN 0.082 nan 8.360 nan 0.000 0.408 241 D N 0.117 120.631 120.400 0.190 0.000 2.383 241 D HA -0.094 4.547 4.640 0.002 0.000 0.233 241 D C 0.305 176.873 176.300 0.448 0.000 1.233 241 D CA 0.638 54.817 54.000 0.300 0.000 0.881 241 D CB 0.462 41.375 40.800 0.188 0.000 1.212 241 D HN 0.200 nan 8.370 nan 0.000 0.467 242 F N 0.396 120.407 119.950 0.102 0.000 2.479 242 F HA 0.090 4.618 4.527 0.002 0.000 0.280 242 F C 2.218 178.173 175.800 0.259 0.000 0.982 242 F CA 0.011 58.111 58.000 0.167 0.000 1.276 242 F CB -0.797 38.289 39.000 0.143 0.000 1.137 242 F HN 0.303 nan 8.300 nan 0.000 0.660 243 K N 0.509 121.161 120.400 0.420 0.000 2.521 243 K HA -0.213 4.108 4.320 0.002 0.000 0.198 243 K C 0.182 177.000 176.600 0.363 0.000 1.046 243 K CA 1.728 58.236 56.287 0.368 0.000 0.931 243 K CB -0.179 32.439 32.500 0.195 0.000 0.764 243 K HN 0.284 nan 8.250 nan 0.000 0.487 244 D N -0.407 120.158 120.400 0.275 0.000 3.013 244 D HA -0.065 4.576 4.640 0.002 0.000 0.256 244 D C 1.123 177.443 176.300 0.033 0.000 1.573 244 D CA 0.171 54.244 54.000 0.121 0.000 1.197 244 D CB -0.537 40.318 40.800 0.091 0.000 1.041 244 D HN 0.025 nan 8.370 nan 0.000 0.304 245 K N 1.067 121.494 120.400 0.046 0.000 2.585 245 K HA -0.136 4.185 4.320 0.002 0.000 0.194 245 K C 1.579 178.175 176.600 -0.007 0.000 1.037 245 K CA 0.330 56.609 56.287 -0.014 0.000 0.964 245 K CB -0.308 32.181 32.500 -0.019 0.000 0.787 245 K HN 0.291 nan 8.250 nan 0.000 0.488 246 Y N 0.451 120.760 120.300 0.016 0.000 2.738 246 Y HA -0.133 4.418 4.550 0.002 0.000 0.293 246 Y C 1.208 177.135 175.900 0.045 0.000 1.156 246 Y CA 0.669 58.789 58.100 0.033 0.000 1.410 246 Y CB -0.259 38.282 38.460 0.136 0.000 0.966 246 Y HN 0.090 nan 8.280 nan 0.000 0.568 247 E N 0.555 120.643 120.200 -0.187 0.000 2.028 247 E HA -0.187 4.164 4.350 0.002 0.000 0.190 247 E C 2.445 179.045 176.600 0.000 0.000 0.984 247 E CA 1.266 57.578 56.400 -0.147 0.000 0.800 247 E CB -0.857 28.725 29.700 -0.197 0.000 0.758 247 E HN 0.517 nan 8.360 nan 0.000 0.448 248 S N 0.878 116.570 115.700 -0.013 0.000 2.365 248 S HA -0.152 4.318 4.470 0.002 0.000 0.225 248 S C 2.179 176.804 174.600 0.040 0.000 1.039 248 S CA 1.152 59.354 58.200 0.003 0.000 1.033 248 S CB -0.351 62.835 63.200 -0.024 0.000 0.887 248 S HN 0.185 nan 8.310 nan 0.000 0.447 249 L N 1.014 122.269 121.223 0.053 0.000 1.990 249 L HA -0.107 4.234 4.340 0.002 0.000 0.213 249 L C 2.606 179.608 176.870 0.220 0.000 1.072 249 L CA 1.514 56.414 54.840 0.100 0.000 0.755 249 L CB -1.071 41.048 42.059 0.099 0.000 0.889 249 L HN 0.246 nan 8.230 nan 0.000 0.432 250 V N -0.242 119.825 119.914 0.255 0.000 2.332 250 V HA -0.260 3.861 4.120 0.002 0.000 0.248 250 V C 2.629 178.840 176.094 0.195 0.000 1.055 250 V CA 1.711 64.154 62.300 0.238 0.000 1.038 250 V CB -0.571 31.388 31.823 0.228 0.000 0.651 250 V HN 0.446 nan 8.190 nan 0.000 0.450 251 E N 0.615 120.899 120.200 0.141 0.000 2.049 251 E HA -0.271 4.080 4.350 0.002 0.000 0.198 251 E C 2.215 178.894 176.600 0.131 0.000 1.007 251 E CA 1.586 58.054 56.400 0.114 0.000 0.809 251 E CB -0.394 29.348 29.700 0.071 0.000 0.749 251 E HN 0.621 nan 8.360 nan 0.000 0.450 252 K N 0.495 120.967 120.400 0.119 0.000 2.211 252 K HA -0.094 4.226 4.320 0.002 0.000 0.204 252 K C 2.239 178.949 176.600 0.183 0.000 1.047 252 K CA 1.034 57.392 56.287 0.119 0.000 0.935 252 K CB -0.057 32.482 32.500 0.065 0.000 0.728 252 K HN -0.033 nan 8.250 nan 0.000 0.452 253 V N 1.488 121.538 119.914 0.226 0.000 2.346 253 V HA -0.191 3.930 4.120 0.002 0.000 0.244 253 V C 2.033 178.323 176.094 0.326 0.000 1.037 253 V CA 1.493 63.973 62.300 0.299 0.000 1.029 253 V CB -0.322 31.691 31.823 0.317 0.000 0.663 253 V HN 0.245 nan 8.190 nan 0.000 0.454 254 K N 0.093 120.669 120.400 0.293 0.000 2.063 254 K HA -0.285 4.035 4.320 0.002 0.000 0.208 254 K C 2.185 178.916 176.600 0.219 0.000 1.048 254 K CA 2.022 58.481 56.287 0.288 0.000 0.928 254 K CB -0.200 32.436 32.500 0.227 0.000 0.713 254 K HN 0.461 nan 8.250 nan 0.000 0.442 255 E N 0.853 121.169 120.200 0.194 0.000 2.049 255 E HA -0.231 4.120 4.350 0.002 0.000 0.198 255 E C 1.718 178.424 176.600 0.177 0.000 1.007 255 E CA 1.576 58.071 56.400 0.158 0.000 0.809 255 E CB -0.414 29.374 29.700 0.147 0.000 0.749 255 E HN 0.306 nan 8.360 nan 0.000 0.450 256 F N 0.438 120.431 119.950 0.072 0.000 2.095 256 F HA -0.167 4.361 4.527 0.001 0.000 0.298 256 F C 1.927 177.751 175.800 0.041 0.000 1.104 256 F CA 1.618 59.649 58.000 0.052 0.000 1.232 256 F CB -0.120 38.915 39.000 0.059 0.000 0.987 256 F HN 0.056 nan 8.300 nan 0.000 0.475 257 L N -0.418 120.810 121.223 0.009 0.000 2.141 257 L HA -0.208 4.133 4.340 0.002 0.000 0.209 257 L C 2.383 179.198 176.870 -0.091 0.000 1.094 257 L CA 1.202 55.974 54.840 -0.112 0.000 0.763 257 L CB -0.792 41.301 42.059 0.056 0.000 0.908 257 L HN 0.073 nan 8.230 nan 0.000 0.437 258 S N -0.967 114.730 115.700 -0.005 0.000 2.469 258 S HA -0.117 4.354 4.470 0.002 0.000 0.238 258 S C 1.396 175.967 174.600 -0.047 0.000 0.998 258 S CA 1.512 59.714 58.200 0.003 0.000 0.957 258 S CB -0.446 62.778 63.200 0.040 0.000 0.764 258 S HN 0.614 nan 8.310 nan 0.000 0.514 259 T N 0.140 114.626 114.554 -0.114 0.000 3.256 259 T HA 0.663 5.014 4.350 0.002 0.000 0.249 259 T C -0.102 174.483 174.700 -0.193 0.000 0.975 259 T CA -0.464 61.561 62.100 -0.125 0.000 1.011 259 T CB -0.455 68.352 68.868 -0.100 0.000 1.127 259 T HN 0.065 nan 8.240 nan 0.000 0.543 260 L N 0.000 121.118 121.223 -0.175 0.000 2.949 260 L HA 0.000 4.341 4.340 0.002 0.000 0.249 260 L CA 0.000 54.731 54.840 -0.181 0.000 0.813 260 L CB 0.000 41.906 42.059 -0.255 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502