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 2zi4_1_A DATA FIRST_RESID 20 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLSEDWE VVPEPVARWS NVQSXXXXXX DATA SEQUENCE XXXXXXXNGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNGKLKDA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESESMNE 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 0.000 176.282 176.300 -0.029 0.000 0.893 20 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 20 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 21 I N 5.187 125.738 120.570 -0.032 0.000 2.421 21 I HA 0.128 4.299 4.170 0.001 0.000 0.291 21 I C 0.048 176.106 176.117 -0.098 0.000 1.089 21 I CA -0.069 61.200 61.300 -0.051 0.000 1.354 21 I CB 0.899 38.882 38.000 -0.030 0.000 1.413 21 I HN 0.093 nan 8.210 nan 0.000 0.513 22 K N 7.191 127.506 120.400 -0.141 0.000 2.368 22 K HA 0.251 4.571 4.320 0.001 0.000 0.282 22 K C -0.411 176.000 176.600 -0.316 0.000 1.035 22 K CA -0.202 55.960 56.287 -0.208 0.000 0.973 22 K CB 0.698 33.055 32.500 -0.239 0.000 0.957 22 K HN 0.461 nan 8.250 nan 0.000 0.474 23 K N 3.233 123.444 120.400 -0.315 0.000 2.339 23 K HA 0.395 4.715 4.320 0.001 0.000 0.264 23 K C -0.469 175.861 176.600 -0.450 0.000 0.986 23 K CA -0.567 55.426 56.287 -0.490 0.000 0.866 23 K CB 1.082 33.341 32.500 -0.401 0.000 1.103 23 K HN 0.317 nan 8.250 nan 0.000 0.441 24 I N 2.518 122.742 120.570 -0.577 0.000 2.406 24 I HA 0.206 4.377 4.170 0.001 0.000 0.290 24 I C 0.424 176.455 176.117 -0.144 0.000 0.999 24 I CA -0.669 60.452 61.300 -0.298 0.000 1.124 24 I CB 1.358 39.148 38.000 -0.350 0.000 1.289 24 I HN 0.587 nan 8.210 nan 0.000 0.441 25 S N 6.728 122.469 115.700 0.068 0.000 2.565 25 S HA 0.718 5.188 4.470 0.001 0.000 0.290 25 S C -0.510 174.226 174.600 0.228 0.000 1.150 25 S CA -0.743 57.599 58.200 0.238 0.000 1.058 25 S CB 1.826 65.251 63.200 0.374 0.000 1.032 25 S HN 0.324 nan 8.310 nan 0.000 0.510 26 I N 2.736 123.470 120.570 0.273 0.000 2.330 26 I HA 0.488 4.659 4.170 0.001 0.000 0.289 26 I C 0.114 176.358 176.117 0.213 0.000 1.001 26 I CA -0.490 60.925 61.300 0.191 0.000 1.193 26 I CB 0.770 38.897 38.000 0.212 0.000 1.345 26 I HN 0.723 nan 8.210 nan 0.000 0.461 27 E N 4.158 124.465 120.200 0.177 0.000 2.227 27 E HA 0.854 5.205 4.350 0.001 0.000 0.268 27 E C -0.058 176.705 176.600 0.272 0.000 0.907 27 E CA -0.695 55.875 56.400 0.284 0.000 0.786 27 E CB 3.157 32.992 29.700 0.226 0.000 1.191 27 E HN 0.823 nan 8.360 nan 0.000 0.411 28 G N 1.511 110.464 108.800 0.254 0.000 2.377 28 G HA2 0.067 4.028 3.960 0.001 0.000 0.297 28 G HA3 0.067 4.028 3.960 0.001 0.000 0.297 28 G C -0.852 173.980 174.900 -0.112 0.000 1.547 28 G CA -0.909 44.194 45.100 0.005 0.000 0.833 28 G HN 0.294 nan 8.290 nan 0.000 0.583 29 N N -0.565 117.984 118.700 -0.252 0.000 2.340 29 N HA 0.191 4.931 4.740 0.001 0.000 0.236 29 N C 0.951 176.550 175.510 0.148 0.000 1.296 29 N CA -0.348 52.675 53.050 -0.044 0.000 0.896 29 N CB 0.333 38.807 38.487 -0.023 0.000 1.127 29 N HN 0.443 nan 8.380 nan 0.000 0.442 30 I N 1.691 122.417 120.570 0.260 0.000 2.826 30 I HA -0.148 4.022 4.170 0.001 0.000 0.295 30 I C 1.365 177.572 176.117 0.150 0.000 1.213 30 I CA 0.720 62.176 61.300 0.260 0.000 1.436 30 I CB -0.087 38.108 38.000 0.326 0.000 1.348 30 I HN 0.705 nan 8.210 nan 0.000 0.570 31 A N 4.394 127.285 122.820 0.119 0.000 2.861 31 A HA -0.288 4.033 4.320 0.001 0.000 0.261 31 A C 1.817 179.427 177.584 0.043 0.000 1.351 31 A CA 1.102 53.178 52.037 0.066 0.000 0.904 31 A CB -1.910 17.123 19.000 0.054 0.000 1.076 31 A HN 1.073 nan 8.150 nan 0.000 0.729 32 A N -1.228 121.616 122.820 0.040 0.000 1.933 32 A HA 0.396 4.717 4.320 0.001 0.000 0.218 32 A C 2.499 180.082 177.584 -0.001 0.000 1.175 32 A CA 2.222 54.262 52.037 0.004 0.000 0.628 32 A CB -0.437 18.547 19.000 -0.026 0.000 0.814 32 A HN 2.717 nan 8.150 nan 0.000 0.444 33 G N -1.547 107.254 108.800 0.002 0.000 2.223 33 G HA2 -0.065 3.896 3.960 0.001 0.000 0.200 33 G HA3 -0.065 3.896 3.960 0.001 0.000 0.200 33 G C 0.502 175.398 174.900 -0.008 0.000 1.061 33 G CA 0.373 45.458 45.100 -0.025 0.000 0.790 33 G HN 0.373 nan 8.290 nan 0.000 0.498 34 K N 0.386 120.806 120.400 0.035 0.000 2.001 34 K HA -0.016 4.304 4.320 0.001 0.000 0.208 34 K C 2.557 179.215 176.600 0.097 0.000 1.048 34 K CA 1.663 58.005 56.287 0.091 0.000 0.932 34 K CB -0.201 32.368 32.500 0.114 0.000 0.715 34 K HN 0.234 nan 8.250 nan 0.000 0.437 35 S N 0.707 116.430 115.700 0.039 0.000 2.383 35 S HA -0.134 4.337 4.470 0.001 0.000 0.229 35 S C 2.037 176.606 174.600 -0.051 0.000 1.030 35 S CA 1.717 59.919 58.200 0.005 0.000 1.002 35 S CB -0.394 62.795 63.200 -0.017 0.000 0.829 35 S HN 0.347 nan 8.310 nan 0.000 0.467 36 T N 1.625 116.106 114.554 -0.122 0.000 2.708 36 T HA -0.076 4.274 4.350 0.001 0.000 0.266 36 T C 1.426 175.901 174.700 -0.375 0.000 1.037 36 T CA 1.307 63.218 62.100 -0.314 0.000 1.146 36 T CB -0.438 68.150 68.868 -0.467 0.000 0.865 36 T HN 0.444 nan 8.240 nan 0.000 0.435 37 F N 1.729 121.472 119.950 -0.344 0.000 2.102 37 F HA -0.102 4.426 4.527 0.001 0.000 0.298 37 F C 2.289 178.073 175.800 -0.026 0.000 1.105 37 F CA 0.826 58.768 58.000 -0.096 0.000 1.239 37 F CB -0.605 38.400 39.000 0.008 0.000 0.991 37 F HN -0.117 nan 8.300 nan 0.000 0.474 38 V N 0.977 120.921 119.914 0.050 0.000 2.392 38 V HA -0.340 3.781 4.120 0.001 0.000 0.249 38 V C 1.867 177.902 176.094 -0.099 0.000 1.059 38 V CA 2.151 64.425 62.300 -0.043 0.000 1.051 38 V CB -0.855 31.010 31.823 0.070 0.000 0.658 38 V HN 0.425 nan 8.190 nan 0.000 0.455 39 N N -0.671 117.982 118.700 -0.077 0.000 2.575 39 N HA -0.014 4.727 4.740 0.001 0.000 0.192 39 N C 1.085 176.569 175.510 -0.043 0.000 1.200 39 N CA 0.652 53.668 53.050 -0.057 0.000 0.897 39 N CB 0.325 38.775 38.487 -0.062 0.000 0.990 39 N HN 0.377 nan 8.380 nan 0.000 0.449 40 I N -0.205 120.323 120.570 -0.069 0.000 4.187 40 I HA 0.022 4.193 4.170 0.001 0.000 0.326 40 I C 1.490 177.593 176.117 -0.023 0.000 1.302 40 I CA 0.206 61.514 61.300 0.012 0.000 1.196 40 I CB 0.374 38.475 38.000 0.169 0.000 1.095 40 I HN -0.068 nan 8.210 nan 0.000 0.411 41 L N 0.330 121.478 121.223 -0.125 0.000 2.072 41 L HA -0.071 4.270 4.340 0.001 0.000 0.205 41 L C 2.318 179.309 176.870 0.200 0.000 1.079 41 L CA 1.686 56.494 54.840 -0.053 0.000 0.752 41 L CB -1.029 40.766 42.059 -0.440 0.000 0.906 41 L HN 0.140 nan 8.230 nan 0.000 0.436 42 K N -0.660 119.810 120.400 0.118 0.000 2.211 42 K HA -0.140 4.181 4.320 0.001 0.000 0.203 42 K C 1.947 178.580 176.600 0.056 0.000 1.050 42 K CA 0.815 57.187 56.287 0.141 0.000 0.945 42 K CB 0.126 32.687 32.500 0.101 0.000 0.732 42 K HN 0.415 nan 8.250 nan 0.000 0.451 43 Q N 0.014 119.832 119.800 0.030 0.000 2.364 43 Q HA -0.111 4.229 4.340 0.001 0.000 0.209 43 Q C 1.566 177.528 176.000 -0.062 0.000 0.977 43 Q CA 0.801 56.601 55.803 -0.005 0.000 0.885 43 Q CB 0.085 28.834 28.738 0.018 0.000 0.941 43 Q HN 0.357 nan 8.270 nan 0.000 0.464 44 L N -0.680 120.474 121.223 -0.115 0.000 2.529 44 L HA 0.161 4.501 4.340 0.001 0.000 0.223 44 L C 0.624 177.132 176.870 -0.603 0.000 1.113 44 L CA -0.097 54.561 54.840 -0.303 0.000 0.861 44 L CB 0.675 42.572 42.059 -0.270 0.000 1.012 44 L HN -0.066 nan 8.230 nan 0.000 0.461 45 S N -0.729 114.634 115.700 -0.562 0.000 2.604 45 S HA 0.074 4.544 4.470 0.001 0.000 0.296 45 S C 0.301 174.748 174.600 -0.256 0.000 1.097 45 S CA -0.644 57.209 58.200 -0.578 0.000 0.883 45 S CB 0.964 63.455 63.200 -1.182 0.000 1.081 45 S HN 0.402 nan 8.310 nan 0.000 0.448 46 E N 1.855 121.972 120.200 -0.138 0.000 2.347 46 E HA -0.055 4.296 4.350 0.001 0.000 0.196 46 E C 0.106 176.734 176.600 0.047 0.000 1.008 46 E CA 0.807 57.193 56.400 -0.023 0.000 0.852 46 E CB -0.176 29.511 29.700 -0.022 0.000 0.783 46 E HN 0.533 nan 8.360 nan 0.000 0.505 47 D N -0.031 120.398 120.400 0.048 0.000 2.349 47 D HA -0.012 4.629 4.640 0.001 0.000 0.224 47 D C -0.663 175.879 176.300 0.403 0.000 1.029 47 D CA 0.410 54.515 54.000 0.176 0.000 0.879 47 D CB 0.022 40.918 40.800 0.161 0.000 0.906 47 D HN 0.216 nan 8.370 nan 0.000 0.528 48 W N 1.856 123.221 121.300 0.108 0.000 2.391 48 W HA 0.423 5.085 4.660 0.003 0.000 0.311 48 W C 0.704 177.336 176.519 0.189 0.000 1.087 48 W CA -0.859 56.605 57.345 0.197 0.000 1.209 48 W CB 0.811 30.440 29.460 0.282 0.000 1.273 48 W HN -0.313 nan 8.180 nan 0.000 0.482 49 E N 1.086 121.526 120.200 0.400 0.000 2.339 49 E HA 0.716 5.067 4.350 0.001 0.000 0.262 49 E C -1.272 175.533 176.600 0.343 0.000 0.934 49 E CA -1.091 55.483 56.400 0.291 0.000 0.802 49 E CB 3.099 32.918 29.700 0.197 0.000 1.275 49 E HN 0.077 nan 8.360 nan 0.000 0.427 50 V N 0.806 120.880 119.914 0.266 0.000 2.888 50 V HA 0.320 4.440 4.120 0.001 0.000 0.309 50 V C -0.863 175.367 176.094 0.226 0.000 1.114 50 V CA -0.795 61.669 62.300 0.274 0.000 0.940 50 V CB 2.324 34.259 31.823 0.186 0.000 1.021 50 V HN 0.399 nan 8.190 nan 0.000 0.426 51 V N 5.089 125.164 119.914 0.269 0.000 2.340 51 V HA 0.368 4.489 4.120 0.001 0.000 0.277 51 V C -2.498 173.677 176.094 0.135 0.000 1.017 51 V CA -1.752 60.655 62.300 0.179 0.000 0.820 51 V CB 1.410 33.334 31.823 0.168 0.000 1.028 51 V HN 0.720 nan 8.190 nan 0.000 0.436 52 P HA 0.103 nan 4.420 nan 0.000 0.269 52 P C -0.066 177.223 177.300 -0.019 0.000 1.209 52 P CA -0.135 62.984 63.100 0.031 0.000 0.776 52 P CB 0.666 32.360 31.700 -0.010 0.000 0.876 53 E N 4.301 124.485 120.200 -0.026 0.000 2.351 53 E HA 0.048 4.399 4.350 0.001 0.000 0.266 53 E C -1.573 174.823 176.600 -0.340 0.000 1.031 53 E CA -1.677 54.662 56.400 -0.102 0.000 0.911 53 E CB 0.098 29.789 29.700 -0.015 0.000 0.986 53 E HN 0.284 nan 8.360 nan 0.000 0.446 54 P HA -0.034 nan 4.420 nan 0.000 0.238 54 P C 0.731 177.262 177.300 -1.281 0.000 1.714 54 P CA 0.069 62.787 63.100 -0.637 0.000 0.908 54 P CB 0.221 31.671 31.700 -0.418 0.000 1.893 55 V N 1.487 120.695 119.914 -1.176 0.000 2.469 55 V HA -0.279 3.841 4.120 0.001 0.000 0.251 55 V C 2.242 178.057 176.094 -0.464 0.000 1.064 55 V CA 2.458 64.136 62.300 -1.036 0.000 1.066 55 V CB -0.822 30.757 31.823 -0.406 0.000 0.667 55 V HN 0.304 nan 8.190 nan 0.000 0.461 56 A N -0.004 122.615 122.820 -0.334 0.000 1.902 56 A HA -0.236 4.085 4.320 0.001 0.000 0.217 56 A C 2.289 179.811 177.584 -0.102 0.000 1.181 56 A CA 1.907 53.851 52.037 -0.155 0.000 0.623 56 A CB -0.619 18.309 19.000 -0.120 0.000 0.818 56 A HN 0.592 nan 8.150 nan 0.000 0.443 57 R N -1.425 118.972 120.500 -0.172 0.000 2.152 57 R HA -0.168 4.172 4.340 0.001 0.000 0.232 57 R C 1.694 178.136 176.300 0.237 0.000 1.117 57 R CA 1.422 57.522 56.100 -0.001 0.000 0.981 57 R CB -0.224 30.063 30.300 -0.022 0.000 0.870 57 R HN 0.772 nan 8.270 nan 0.000 0.451 58 W N -0.011 121.355 121.300 0.109 0.000 2.678 58 W HA 0.044 4.704 4.660 0.000 0.000 0.256 58 W C 2.004 178.598 176.519 0.125 0.000 1.280 58 W CA 0.686 58.132 57.345 0.167 0.000 1.345 58 W CB -0.750 28.824 29.460 0.190 0.000 1.118 58 W HN 0.104 nan 8.180 nan 0.000 0.629 59 S N -0.785 115.075 115.700 0.265 0.000 2.593 59 S HA 0.042 4.512 4.470 0.001 0.000 0.217 59 S C 0.426 175.077 174.600 0.086 0.000 0.966 59 S CA -0.012 58.282 58.200 0.156 0.000 0.914 59 S CB -0.519 62.749 63.200 0.113 0.000 0.776 59 S HN 0.343 nan 8.310 nan 0.000 0.523 60 N N 0.474 119.227 118.700 0.088 0.000 2.827 60 N HA 0.205 4.945 4.740 0.001 0.000 0.240 60 N C -1.668 173.870 175.510 0.048 0.000 1.352 60 N CA -0.318 52.756 53.050 0.040 0.000 0.760 60 N CB 1.436 39.939 38.487 0.027 0.000 1.426 60 N HN -0.000 nan 8.380 nan 0.000 0.561 61 V N 3.075 122.991 119.914 0.003 0.000 2.446 61 V HA 0.172 4.293 4.120 0.001 0.000 0.276 61 V C -0.111 175.967 176.094 -0.028 0.000 1.030 61 V CA 0.295 62.573 62.300 -0.037 0.000 1.033 61 V CB 0.848 32.528 31.823 -0.239 0.000 0.993 61 V HN 0.580 nan 8.190 nan 0.000 0.477 62 Q N 2.744 122.566 119.800 0.036 0.000 2.394 62 Q HA 0.487 4.828 4.340 0.001 0.000 0.273 62 Q C 0.036 176.071 176.000 0.058 0.000 1.089 62 Q CA -0.540 55.282 55.803 0.030 0.000 0.812 62 Q CB 2.148 30.907 28.738 0.034 0.000 1.353 62 Q HN 0.839 nan 8.270 nan 0.000 0.438 78 G N -1.476 107.308 108.800 -0.026 0.000 2.523 78 G HA2 0.517 4.478 3.960 0.001 0.000 0.291 78 G HA3 0.517 4.478 3.960 0.001 0.000 0.291 78 G C -1.101 173.764 174.900 -0.059 0.000 1.450 78 G CA -0.205 44.871 45.100 -0.040 0.000 0.790 78 G HN 0.624 nan 8.290 nan 0.000 0.496 79 G N -0.351 108.392 108.800 -0.094 0.000 2.441 79 G HA2 0.379 4.340 3.960 0.001 0.000 0.243 79 G HA3 0.379 4.340 3.960 0.001 0.000 0.243 79 G C -0.059 174.781 174.900 -0.099 0.000 1.281 79 G CA -0.304 44.715 45.100 -0.135 0.000 0.854 79 G HN 0.531 nan 8.290 nan 0.000 0.560 80 N N 2.231 120.873 118.700 -0.097 0.000 2.801 80 N HA 0.072 4.812 4.740 0.001 0.000 0.235 80 N C 0.991 176.456 175.510 -0.075 0.000 1.069 80 N CA -0.481 52.548 53.050 -0.035 0.000 0.946 80 N CB 1.387 39.865 38.487 -0.015 0.000 1.212 80 N HN 0.147 nan 8.380 nan 0.000 0.509 81 V N 4.226 124.116 119.914 -0.040 0.000 2.871 81 V HA -0.097 4.023 4.120 0.001 0.000 0.256 81 V C 1.972 178.125 176.094 0.099 0.000 1.082 81 V CA 0.878 63.138 62.300 -0.068 0.000 1.105 81 V CB -0.348 31.425 31.823 -0.083 0.000 0.713 81 V HN 0.573 nan 8.190 nan 0.000 0.473 82 L N 0.202 121.550 121.223 0.209 0.000 2.017 82 L HA -0.209 4.132 4.340 0.001 0.000 0.208 82 L C 2.430 179.269 176.870 -0.051 0.000 1.073 82 L CA 2.592 57.500 54.840 0.113 0.000 0.745 82 L CB -0.831 41.420 42.059 0.319 0.000 0.894 82 L HN 0.421 nan 8.230 nan 0.000 0.432 83 Q N -1.125 118.697 119.800 0.037 0.000 2.050 83 Q HA -0.241 4.099 4.340 0.001 0.000 0.202 83 Q C 2.230 178.214 176.000 -0.026 0.000 0.980 83 Q CA 2.235 58.065 55.803 0.046 0.000 0.840 83 Q CB -0.122 28.629 28.738 0.022 0.000 0.898 83 Q HN 0.569 nan 8.270 nan 0.000 0.424 84 M N -0.119 119.391 119.600 -0.149 0.000 2.080 84 M HA -0.227 4.254 4.480 0.001 0.000 0.260 84 M C 2.382 178.663 176.300 -0.033 0.000 1.068 84 M CA 1.665 56.806 55.300 -0.265 0.000 1.109 84 M CB -0.321 31.765 32.600 -0.856 0.000 1.342 84 M HN 0.373 nan 8.290 nan 0.000 0.405 85 M N -0.372 119.179 119.600 -0.081 0.000 2.080 85 M HA -0.256 4.224 4.480 0.001 0.000 0.260 85 M C 1.950 178.173 176.300 -0.128 0.000 1.068 85 M CA 2.003 57.242 55.300 -0.101 0.000 1.109 85 M CB -0.313 32.000 32.600 -0.478 0.000 1.342 85 M HN 0.210 nan 8.290 nan 0.000 0.405 86 Y N 0.452 120.681 120.300 -0.119 0.000 2.293 86 Y HA -0.180 4.371 4.550 0.001 0.000 0.291 86 Y C 2.294 178.156 175.900 -0.063 0.000 1.137 86 Y CA 1.247 59.267 58.100 -0.132 0.000 1.202 86 Y CB -0.112 38.263 38.460 -0.141 0.000 0.990 86 Y HN 0.402 nan 8.280 nan 0.000 0.537 87 E N -0.174 120.106 120.200 0.133 0.000 2.158 87 E HA -0.066 4.285 4.350 0.001 0.000 0.191 87 E C 0.641 177.310 176.600 0.115 0.000 0.982 87 E CA 0.732 57.194 56.400 0.103 0.000 0.823 87 E CB 0.255 30.007 29.700 0.087 0.000 0.766 87 E HN 0.064 nan 8.360 nan 0.000 0.468 88 K N 0.374 120.875 120.400 0.169 0.000 3.157 88 K HA 0.141 4.462 4.320 0.001 0.000 0.173 88 K C -2.330 174.356 176.600 0.144 0.000 1.127 88 K CA -1.219 55.168 56.287 0.167 0.000 0.849 88 K CB 1.553 34.205 32.500 0.254 0.000 1.038 88 K HN -0.077 nan 8.250 nan 0.000 0.603 89 P HA -0.198 nan 4.420 nan 0.000 0.220 89 P C 0.943 178.260 177.300 0.028 0.000 1.148 89 P CA 1.197 64.324 63.100 0.045 0.000 0.803 89 P CB 0.330 32.038 31.700 0.013 0.000 0.782 90 E N 0.318 120.518 120.200 0.000 0.000 2.427 90 E HA -0.152 4.198 4.350 0.001 0.000 0.196 90 E C 1.908 178.450 176.600 -0.096 0.000 1.028 90 E CA 0.691 57.073 56.400 -0.030 0.000 0.864 90 E CB -0.351 29.330 29.700 -0.032 0.000 0.813 90 E HN 0.131 nan 8.360 nan 0.000 0.514 91 R N -0.045 120.355 120.500 -0.167 0.000 2.123 91 R HA 0.095 4.435 4.340 0.001 0.000 0.209 91 R C 1.018 176.979 176.300 -0.565 0.000 1.078 91 R CA 1.071 56.891 56.100 -0.467 0.000 1.028 91 R CB -0.497 29.394 30.300 -0.682 0.000 0.939 91 R HN 0.206 nan 8.270 nan 0.000 0.463 92 W N -0.191 121.121 121.300 0.020 0.000 3.103 92 W HA 0.368 5.028 4.660 0.000 0.000 0.325 92 W C 1.719 178.264 176.519 0.043 0.000 1.170 92 W CA -0.174 57.188 57.345 0.029 0.000 1.712 92 W CB 0.510 29.970 29.460 -0.000 0.000 1.068 92 W HN -0.043 nan 8.180 nan 0.000 0.592 93 S N 1.038 116.849 115.700 0.185 0.000 2.359 93 S HA -0.259 4.211 4.470 0.001 0.000 0.224 93 S C 1.542 176.243 174.600 0.169 0.000 1.035 93 S CA 1.603 59.882 58.200 0.130 0.000 1.018 93 S CB -0.691 62.556 63.200 0.078 0.000 0.876 93 S HN 0.376 nan 8.310 nan 0.000 0.448 94 F N 2.580 122.559 119.950 0.048 0.000 2.102 94 F HA -0.182 4.345 4.527 0.000 0.000 0.298 94 F C 2.423 178.250 175.800 0.045 0.000 1.105 94 F CA 1.755 59.773 58.000 0.031 0.000 1.239 94 F CB -0.956 38.059 39.000 0.026 0.000 0.991 94 F HN 0.104 nan 8.300 nan 0.000 0.474 95 T N 0.829 115.515 114.554 0.219 0.000 2.684 95 T HA -0.256 4.094 4.350 0.001 0.000 0.267 95 T C 1.687 176.374 174.700 -0.022 0.000 1.036 95 T CA 1.797 63.972 62.100 0.125 0.000 1.148 95 T CB -0.896 68.214 68.868 0.404 0.000 0.863 95 T HN 0.410 nan 8.240 nan 0.000 0.436 96 F N 1.997 121.906 119.950 -0.068 0.000 2.075 96 F HA -0.173 4.355 4.527 0.001 0.000 0.297 96 F C 2.611 178.245 175.800 -0.276 0.000 1.113 96 F CA 1.277 59.166 58.000 -0.185 0.000 1.218 96 F CB -0.256 38.614 39.000 -0.217 0.000 0.984 96 F HN -0.038 nan 8.300 nan 0.000 0.472 97 Q N 0.103 119.862 119.800 -0.068 0.000 2.112 97 Q HA -0.184 4.157 4.340 0.001 0.000 0.206 97 Q C 2.290 178.192 176.000 -0.163 0.000 0.987 97 Q CA 2.277 57.991 55.803 -0.149 0.000 0.858 97 Q CB -1.349 27.174 28.738 -0.357 0.000 0.905 97 Q HN 0.405 nan 8.270 nan 0.000 0.420 98 T N 0.444 114.743 114.554 -0.424 0.000 2.684 98 T HA -0.188 4.163 4.350 0.001 0.000 0.267 98 T C 1.590 176.079 174.700 -0.351 0.000 1.036 98 T CA 1.590 63.279 62.100 -0.685 0.000 1.148 98 T CB -0.436 67.888 68.868 -0.907 0.000 0.863 98 T HN 0.308 nan 8.240 nan 0.000 0.436 99 Y N 1.655 121.684 120.300 -0.451 0.000 2.220 99 Y HA 0.189 4.740 4.550 0.002 0.000 0.291 99 Y C 2.457 178.101 175.900 -0.426 0.000 1.129 99 Y CA 0.499 58.371 58.100 -0.379 0.000 1.161 99 Y CB -0.867 37.341 38.460 -0.421 0.000 0.997 99 Y HN 0.169 nan 8.280 nan 0.000 0.522 100 A N -0.778 121.519 122.820 -0.872 0.000 1.858 100 A HA -0.252 4.069 4.320 0.001 0.000 0.216 100 A C 2.530 179.925 177.584 -0.315 0.000 1.190 100 A CA 1.727 53.142 52.037 -1.037 0.000 0.617 100 A CB -1.747 16.302 19.000 -1.585 0.000 0.827 100 A HN 0.648 nan 8.150 nan 0.000 0.443 101 C N -0.682 118.555 119.300 -0.105 0.000 2.413 101 C HA -0.100 4.360 4.460 0.001 0.000 0.277 101 C C 2.523 177.554 174.990 0.068 0.000 1.228 101 C CA 1.219 60.304 59.018 0.111 0.000 1.731 101 C CB -1.437 26.542 27.740 0.398 0.000 2.042 101 C HN 0.626 nan 8.230 nan 0.000 0.468 102 L N 1.211 122.534 121.223 0.166 0.000 1.990 102 L HA -0.172 4.168 4.340 0.001 0.000 0.213 102 L C 2.798 179.614 176.870 -0.090 0.000 1.072 102 L CA 2.757 57.653 54.840 0.094 0.000 0.755 102 L CB -0.740 41.415 42.059 0.160 0.000 0.889 102 L HN 0.659 nan 8.230 nan 0.000 0.432 103 S N -0.989 114.596 115.700 -0.192 0.000 2.402 103 S HA -0.249 4.222 4.470 0.001 0.000 0.229 103 S C 2.058 176.598 174.600 -0.100 0.000 1.021 103 S CA 1.023 59.108 58.200 -0.192 0.000 0.974 103 S CB -0.443 62.587 63.200 -0.285 0.000 0.800 103 S HN 0.458 nan 8.310 nan 0.000 0.484 104 R N 0.896 121.365 120.500 -0.051 0.000 2.062 104 R HA 0.115 4.456 4.340 0.001 0.000 0.229 104 R C 2.317 178.509 176.300 -0.181 0.000 1.128 104 R CA 1.470 57.530 56.100 -0.066 0.000 0.960 104 R CB -0.464 29.839 30.300 0.006 0.000 0.855 104 R HN 0.480 nan 8.270 nan 0.000 0.432 105 I N 0.733 121.181 120.570 -0.203 0.000 2.118 105 I HA -0.347 3.823 4.170 0.001 0.000 0.241 105 I C 2.537 178.472 176.117 -0.303 0.000 1.070 105 I CA 1.661 62.785 61.300 -0.294 0.000 1.327 105 I CB -0.259 37.539 38.000 -0.336 0.000 1.034 105 I HN 0.223 nan 8.210 nan 0.000 0.405 106 R N 0.614 120.964 120.500 -0.250 0.000 2.091 106 R HA -0.161 4.180 4.340 0.001 0.000 0.238 106 R C 2.445 178.641 176.300 -0.174 0.000 1.136 106 R CA 1.528 57.500 56.100 -0.213 0.000 0.959 106 R CB -0.598 29.610 30.300 -0.154 0.000 0.856 106 R HN 0.401 nan 8.270 nan 0.000 0.437 107 A N 1.235 123.958 122.820 -0.162 0.000 1.902 107 A HA -0.236 4.085 4.320 0.001 0.000 0.217 107 A C 2.080 179.566 177.584 -0.163 0.000 1.181 107 A CA 1.380 53.336 52.037 -0.136 0.000 0.623 107 A CB -0.381 18.546 19.000 -0.122 0.000 0.818 107 A HN 0.355 nan 8.150 nan 0.000 0.443 108 Q N -0.541 119.094 119.800 -0.276 0.000 2.049 108 Q HA -0.014 4.326 4.340 0.001 0.000 0.198 108 Q C 2.115 177.989 176.000 -0.211 0.000 0.971 108 Q CA 1.249 56.810 55.803 -0.403 0.000 0.833 108 Q CB -0.311 27.916 28.738 -0.851 0.000 0.896 108 Q HN 0.654 nan 8.270 nan 0.000 0.434 109 L N 0.463 121.561 121.223 -0.209 0.000 2.081 109 L HA -0.230 4.111 4.340 0.001 0.000 0.212 109 L C 2.481 179.305 176.870 -0.077 0.000 1.080 109 L CA 1.034 55.792 54.840 -0.137 0.000 0.754 109 L CB -0.609 41.323 42.059 -0.212 0.000 0.893 109 L HN 0.241 nan 8.230 nan 0.000 0.433 110 A N -1.349 121.421 122.820 -0.083 0.000 2.019 110 A HA -0.180 4.140 4.320 0.001 0.000 0.219 110 A C 2.446 180.027 177.584 -0.006 0.000 1.164 110 A CA 1.968 53.980 52.037 -0.043 0.000 0.644 110 A CB -0.413 18.558 19.000 -0.047 0.000 0.805 110 A HN 0.358 nan 8.150 nan 0.000 0.449 111 S N -0.617 115.091 115.700 0.012 0.000 2.527 111 S HA 0.139 4.610 4.470 0.001 0.000 0.222 111 S C 1.409 176.055 174.600 0.077 0.000 0.985 111 S CA 0.248 58.487 58.200 0.064 0.000 0.921 111 S CB -0.285 62.989 63.200 0.124 0.000 0.772 111 S HN 0.556 nan 8.310 nan 0.000 0.529 112 L N 1.626 122.886 121.223 0.063 0.000 2.551 112 L HA 0.070 4.410 4.340 0.001 0.000 0.228 112 L C -0.222 176.673 176.870 0.042 0.000 1.153 112 L CA 0.388 55.264 54.840 0.061 0.000 0.851 112 L CB -0.407 41.685 42.059 0.054 0.000 0.959 112 L HN 0.242 nan 8.230 nan 0.000 0.451 113 N N 1.009 119.729 118.700 0.034 0.000 2.531 113 N HA 0.582 5.323 4.740 0.001 0.000 0.268 113 N C -0.206 175.323 175.510 0.032 0.000 1.023 113 N CA 0.013 53.080 53.050 0.028 0.000 0.896 113 N CB 2.205 40.703 38.487 0.019 0.000 1.233 113 N HN 0.077 nan 8.380 nan 0.000 0.512 114 G N -0.683 108.139 108.800 0.036 0.000 2.488 114 G HA2 0.367 4.327 3.960 0.001 0.000 0.301 114 G HA3 0.367 4.327 3.960 0.001 0.000 0.301 114 G C 0.474 175.399 174.900 0.041 0.000 1.339 114 G CA -0.104 45.020 45.100 0.040 0.000 0.803 114 G HN 0.383 nan 8.290 nan 0.000 0.482 115 K N -0.564 119.863 120.400 0.045 0.000 2.286 115 K HA 0.071 4.392 4.320 0.001 0.000 0.203 115 K C 2.387 179.016 176.600 0.048 0.000 1.045 115 K CA 2.035 58.348 56.287 0.043 0.000 0.935 115 K CB -0.876 31.652 32.500 0.046 0.000 0.737 115 K HN 0.474 nan 8.250 nan 0.000 0.460 116 L N 0.030 121.287 121.223 0.058 0.000 2.079 116 L HA -0.209 4.132 4.340 0.001 0.000 0.210 116 L C 3.306 180.202 176.870 0.043 0.000 1.081 116 L CA 1.880 56.755 54.840 0.059 0.000 0.752 116 L CB -0.908 41.190 42.059 0.064 0.000 0.896 116 L HN 0.584 nan 8.230 nan 0.000 0.433 117 K N 0.197 120.619 120.400 0.036 0.000 2.442 117 K HA -0.181 4.139 4.320 0.001 0.000 0.200 117 K C 1.216 177.830 176.600 0.024 0.000 1.045 117 K CA 1.961 58.265 56.287 0.027 0.000 0.937 117 K CB -1.512 31.003 32.500 0.024 0.000 0.757 117 K HN 0.712 nan 8.250 nan 0.000 0.474 118 D N -1.594 118.822 120.400 0.027 0.000 2.527 118 D HA 0.614 5.255 4.640 0.001 0.000 0.224 118 D C 0.667 176.983 176.300 0.026 0.000 1.217 118 D CA 0.370 54.384 54.000 0.023 0.000 0.819 118 D CB 0.179 nan 40.800 nan 0.000 1.061 118 D HN 0.797 nan 8.370 nan 0.000 0.515 119 A N -0.330 122.511 122.820 0.035 0.000 2.322 119 A HA 0.614 4.934 4.320 0.001 0.000 0.269 119 A C 1.714 179.320 177.584 0.037 0.000 1.094 119 A CA 0.842 52.904 52.037 0.042 0.000 0.807 119 A CB 0.323 19.361 19.000 0.064 0.000 1.047 119 A HN 0.511 nan 8.150 nan 0.000 0.487 120 E N 0.644 120.865 120.200 0.035 0.000 2.046 120 E HA 0.167 4.517 4.350 0.001 0.000 0.190 120 E C 1.124 177.747 176.600 0.038 0.000 0.982 120 E CA 1.867 58.284 56.400 0.029 0.000 0.800 120 E CB -0.557 29.155 29.700 0.020 0.000 0.756 120 E HN 1.409 nan 8.360 nan 0.000 0.449 121 K N 1.679 122.116 120.400 0.061 0.000 2.842 121 K HA 0.481 4.802 4.320 0.001 0.000 0.176 121 K C -2.906 173.771 176.600 0.128 0.000 1.080 121 K CA -1.278 55.058 56.287 0.082 0.000 0.954 121 K CB 0.511 33.070 32.500 0.098 0.000 1.203 121 K HN 0.318 nan 8.250 nan 0.000 0.611 122 P HA 0.380 nan 4.420 nan 0.000 0.276 122 P C -0.497 176.818 177.300 0.025 0.000 1.235 122 P CA -0.271 62.885 63.100 0.092 0.000 0.772 122 P CB 1.484 33.214 31.700 0.050 0.000 0.871 123 V N 4.929 124.852 119.914 0.014 0.000 2.482 123 V HA 0.222 4.342 4.120 0.001 0.000 0.295 123 V C -0.109 175.795 176.094 -0.318 0.000 1.026 123 V CA -0.720 61.398 62.300 -0.303 0.000 0.856 123 V CB 1.727 33.150 31.823 -0.667 0.000 1.001 123 V HN 0.382 nan 8.190 nan 0.000 0.424 124 L N 5.852 126.854 121.223 -0.370 0.000 2.272 124 L HA 0.641 4.982 4.340 0.001 0.000 0.289 124 L C -0.853 175.715 176.870 -0.504 0.000 1.032 124 L CA 0.073 54.764 54.840 -0.249 0.000 0.810 124 L CB 0.713 42.697 42.059 -0.126 0.000 1.205 124 L HN 0.445 nan 8.230 nan 0.000 0.422 125 F N 5.290 125.173 119.950 -0.111 0.000 2.415 125 F HA 0.446 4.975 4.527 0.003 0.000 0.348 125 F C -0.086 175.821 175.800 0.179 0.000 1.119 125 F CA -0.161 57.801 58.000 -0.064 0.000 1.069 125 F CB 0.801 39.811 39.000 0.017 0.000 1.124 125 F HN 0.259 nan 8.300 nan 0.000 0.472 126 F N 1.659 121.755 119.950 0.244 0.000 2.436 126 F HA 0.255 4.782 4.527 -0.001 0.000 0.340 126 F C 0.370 176.300 175.800 0.216 0.000 1.113 126 F CA -1.104 57.008 58.000 0.187 0.000 1.022 126 F CB 1.383 40.473 39.000 0.150 0.000 1.128 126 F HN 0.437 nan 8.300 nan 0.000 0.466 127 E N 5.906 126.331 120.200 0.376 0.000 2.070 127 E HA 0.223 4.574 4.350 0.001 0.000 0.282 127 E C -0.133 176.645 176.600 0.296 0.000 1.104 127 E CA -0.176 56.398 56.400 0.289 0.000 0.876 127 E CB 0.385 30.205 29.700 0.200 0.000 1.055 127 E HN 0.612 nan 8.360 nan 0.000 0.401 128 R N 1.245 121.951 120.500 0.343 0.000 3.824 128 R HA -0.198 4.142 4.340 0.001 0.000 0.502 128 R C -0.758 175.767 176.300 0.375 0.000 0.241 128 R CA 1.074 57.409 56.100 0.391 0.000 1.568 128 R CB -1.512 29.033 30.300 0.409 0.000 1.045 128 R HN 0.788 nan 8.270 nan 0.000 0.545 129 S N -1.891 114.027 115.700 0.364 0.000 2.656 129 S HA 0.438 4.909 4.470 0.001 0.000 0.273 129 S C 0.830 175.499 174.600 0.115 0.000 1.168 129 S CA -0.441 57.910 58.200 0.252 0.000 0.817 129 S CB 1.643 65.098 63.200 0.425 0.000 1.146 129 S HN 1.010 nan 8.310 nan 0.000 0.475 130 V N -0.707 119.114 119.914 -0.155 0.000 2.568 130 V HA -0.110 4.010 4.120 0.001 0.000 0.253 130 V C 1.757 177.830 176.094 -0.036 0.000 1.072 130 V CA 1.517 63.709 62.300 -0.180 0.000 1.084 130 V CB -1.826 29.705 31.823 -0.486 0.000 0.676 130 V HN 0.850 nan 8.190 nan 0.000 0.469 131 Y N 2.632 123.040 120.300 0.179 0.000 2.220 131 Y HA -0.072 4.479 4.550 0.002 0.000 0.291 131 Y C 3.074 178.962 175.900 -0.021 0.000 1.129 131 Y CA 1.394 59.554 58.100 0.101 0.000 1.161 131 Y CB -0.817 37.646 38.460 0.006 0.000 0.997 131 Y HN 0.383 nan 8.280 nan 0.000 0.522 132 S N -0.184 115.646 115.700 0.216 0.000 2.382 132 S HA -0.196 4.274 4.470 0.001 0.000 0.228 132 S C 1.430 176.226 174.600 0.326 0.000 1.027 132 S CA 1.349 59.675 58.200 0.210 0.000 0.991 132 S CB -0.457 63.035 63.200 0.486 0.000 0.823 132 S HN 0.382 nan 8.310 nan 0.000 0.469 133 D N 1.703 122.316 120.400 0.355 0.000 2.104 133 D HA -0.126 4.515 4.640 0.001 0.000 0.194 133 D C 2.128 178.612 176.300 0.308 0.000 0.994 133 D CA 1.353 55.582 54.000 0.382 0.000 0.830 133 D CB -0.256 40.747 40.800 0.338 0.000 0.959 133 D HN 0.488 nan 8.370 nan 0.000 0.452 134 R N -0.792 119.798 120.500 0.149 0.000 2.055 134 R HA -0.080 4.260 4.340 0.001 0.000 0.226 134 R C 2.149 178.339 176.300 -0.183 0.000 1.135 134 R CA 0.937 56.990 56.100 -0.079 0.000 0.959 134 R CB -0.198 29.661 30.300 -0.736 0.000 0.854 134 R HN 0.211 nan 8.270 nan 0.000 0.431 135 Y N -0.337 119.960 120.300 -0.005 0.000 2.517 135 Y HA 0.053 4.603 4.550 0.002 0.000 0.281 135 Y C 1.747 177.544 175.900 -0.172 0.000 1.125 135 Y CA -0.089 57.946 58.100 -0.108 0.000 1.283 135 Y CB 0.452 38.710 38.460 -0.338 0.000 1.042 135 Y HN 0.091 nan 8.280 nan 0.000 0.547 136 I N -1.904 118.612 120.570 -0.089 0.000 3.098 136 I HA -0.061 4.109 4.170 0.001 0.000 0.241 136 I C 1.710 177.701 176.117 -0.210 0.000 1.081 136 I CA 0.924 62.071 61.300 -0.255 0.000 1.487 136 I CB -1.397 36.300 38.000 -0.505 0.000 1.366 136 I HN 0.059 nan 8.210 nan 0.000 0.463 137 F N 1.652 121.624 119.950 0.037 0.000 2.094 137 F HA 0.012 4.539 4.527 0.000 0.000 0.291 137 F C 2.716 178.516 175.800 0.000 0.000 1.109 137 F CA 1.498 59.530 58.000 0.053 0.000 1.221 137 F CB -0.796 38.277 39.000 0.121 0.000 1.014 137 F HN 0.003 nan 8.300 nan 0.000 0.473 138 A N -0.813 122.105 122.820 0.164 0.000 1.902 138 A HA -0.220 4.101 4.320 0.001 0.000 0.217 138 A C 2.298 179.810 177.584 -0.120 0.000 1.181 138 A CA 2.036 54.067 52.037 -0.009 0.000 0.623 138 A CB -1.285 17.601 19.000 -0.191 0.000 0.818 138 A HN 0.347 nan 8.150 nan 0.000 0.443 139 S N 0.066 115.700 115.700 -0.110 0.000 2.359 139 S HA -0.250 4.221 4.470 0.001 0.000 0.224 139 S C 2.105 176.580 174.600 -0.208 0.000 1.035 139 S CA 1.762 59.792 58.200 -0.283 0.000 1.018 139 S CB -0.671 62.517 63.200 -0.020 0.000 0.876 139 S HN 0.758 nan 8.310 nan 0.000 0.448 140 N N 0.261 118.894 118.700 -0.111 0.000 2.149 140 N HA -0.097 4.643 4.740 0.001 0.000 0.188 140 N C 1.923 177.398 175.510 -0.058 0.000 1.019 140 N CA 1.434 54.429 53.050 -0.092 0.000 0.857 140 N CB -0.212 38.206 38.487 -0.114 0.000 0.997 140 N HN 0.442 nan 8.380 nan 0.000 0.426 141 L N -0.140 121.075 121.223 -0.014 0.000 2.109 141 L HA -0.145 4.196 4.340 0.001 0.000 0.207 141 L C 2.474 179.311 176.870 -0.055 0.000 1.086 141 L CA 0.877 55.731 54.840 0.023 0.000 0.760 141 L CB -0.672 41.430 42.059 0.072 0.000 0.910 141 L HN 0.238 nan 8.230 nan 0.000 0.437 142 Y N 1.311 121.421 120.300 -0.317 0.000 2.128 142 Y HA -0.282 4.269 4.550 0.002 0.000 0.284 142 Y C 2.369 178.080 175.900 -0.315 0.000 1.154 142 Y CA 1.762 59.607 58.100 -0.426 0.000 1.149 142 Y CB -0.283 37.552 38.460 -1.042 0.000 0.976 142 Y HN 0.191 nan 8.280 nan 0.000 0.505 143 E N -0.593 119.298 120.200 -0.516 0.000 2.204 143 E HA -0.149 4.202 4.350 0.001 0.000 0.195 143 E C 1.962 178.373 176.600 -0.315 0.000 0.990 143 E CA 1.314 57.430 56.400 -0.474 0.000 0.821 143 E CB -0.152 29.398 29.700 -0.251 0.000 0.750 143 E HN 0.365 nan 8.360 nan 0.000 0.477 144 S N 0.117 115.696 115.700 -0.201 0.000 2.603 144 S HA -0.016 4.455 4.470 0.001 0.000 0.220 144 S C 0.113 174.646 174.600 -0.112 0.000 0.967 144 S CA 0.166 58.303 58.200 -0.106 0.000 0.920 144 S CB 0.015 63.211 63.200 -0.006 0.000 0.773 144 S HN 0.272 nan 8.310 nan 0.000 0.529 145 E N -0.232 119.856 120.200 -0.186 0.000 3.286 145 E HA -0.180 4.171 4.350 0.001 0.000 0.292 145 E C 0.623 177.191 176.600 -0.053 0.000 0.928 145 E CA 0.673 56.994 56.400 -0.132 0.000 0.982 145 E CB -1.991 27.644 29.700 -0.108 0.000 1.500 145 E HN 0.412 nan 8.360 nan 0.000 0.441 146 S N -0.613 115.070 115.700 -0.029 0.000 2.461 146 S HA 0.043 4.513 4.470 0.001 0.000 0.228 146 S C 0.816 175.440 174.600 0.040 0.000 1.005 146 S CA 0.748 58.954 58.200 0.010 0.000 0.942 146 S CB 0.141 63.359 63.200 0.031 0.000 0.776 146 S HN 0.225 nan 8.310 nan 0.000 0.514 147 M N 2.260 121.902 119.600 0.071 0.000 2.464 147 M HA 0.356 4.836 4.480 0.001 0.000 0.308 147 M C -0.699 175.723 176.300 0.203 0.000 1.127 147 M CA -0.850 54.542 55.300 0.152 0.000 0.913 147 M CB 1.919 34.662 32.600 0.239 0.000 1.689 147 M HN 0.081 nan 8.290 nan 0.000 0.445 148 N N 0.810 119.610 118.700 0.167 0.000 2.448 148 N HA 0.221 4.962 4.740 0.001 0.000 0.274 148 N C 0.346 176.027 175.510 0.285 0.000 1.239 148 N CA -0.421 52.740 53.050 0.185 0.000 0.982 148 N CB 0.485 39.016 38.487 0.074 0.000 1.199 148 N HN 0.454 nan 8.380 nan 0.000 0.576 149 E N -0.329 120.032 120.200 0.268 0.000 2.085 149 E HA -0.136 4.214 4.350 0.001 0.000 0.194 149 E C 1.450 178.139 176.600 0.149 0.000 0.994 149 E CA 1.744 58.296 56.400 0.254 0.000 0.801 149 E CB -0.811 29.003 29.700 0.189 0.000 0.743 149 E HN 0.743 nan 8.360 nan 0.000 0.453 150 T N 1.353 115.955 114.554 0.079 0.000 2.674 150 T HA -0.158 4.193 4.350 0.001 0.000 0.265 150 T C 1.788 176.479 174.700 -0.016 0.000 1.039 150 T CA 1.549 63.653 62.100 0.007 0.000 1.150 150 T CB -0.261 68.581 68.868 -0.043 0.000 0.864 150 T HN 0.277 nan 8.240 nan 0.000 0.427 151 E N 0.164 120.345 120.200 -0.030 0.000 2.049 151 E HA -0.179 4.171 4.350 0.001 0.000 0.198 151 E C 1.982 178.758 176.600 0.293 0.000 1.007 151 E CA 1.211 57.578 56.400 -0.055 0.000 0.809 151 E CB -0.263 29.436 29.700 -0.002 0.000 0.749 151 E HN 0.616 nan 8.360 nan 0.000 0.450 152 W N 1.426 122.755 121.300 0.047 0.000 2.338 152 W HA -0.217 4.444 4.660 0.003 0.000 0.304 152 W C 1.872 178.405 176.519 0.024 0.000 1.212 152 W CA 1.575 58.899 57.345 -0.034 0.000 1.264 152 W CB -0.003 29.147 29.460 -0.517 0.000 1.142 152 W HN 0.080 nan 8.180 nan 0.000 0.512 153 T N 1.415 115.964 114.554 -0.008 0.000 2.777 153 T HA -0.188 4.163 4.350 0.001 0.000 0.266 153 T C 1.744 176.427 174.700 -0.027 0.000 1.040 153 T CA 1.797 63.832 62.100 -0.109 0.000 1.141 153 T CB -0.399 68.442 68.868 -0.046 0.000 0.868 153 T HN 0.126 nan 8.240 nan 0.000 0.444 154 I N -0.058 120.558 120.570 0.076 0.000 2.179 154 I HA -0.170 4.000 4.170 0.001 0.000 0.242 154 I C 2.273 178.578 176.117 0.314 0.000 1.088 154 I CA 1.478 62.873 61.300 0.158 0.000 1.357 154 I CB -0.370 37.690 38.000 0.099 0.000 1.051 154 I HN 0.232 nan 8.210 nan 0.000 0.409 155 Y N 1.670 122.172 120.300 0.338 0.000 2.181 155 Y HA -0.306 4.246 4.550 0.002 0.000 0.288 155 Y C 2.606 178.623 175.900 0.195 0.000 1.146 155 Y CA 1.765 60.064 58.100 0.331 0.000 1.164 155 Y CB -0.257 38.403 38.460 0.333 0.000 0.982 155 Y HN 0.176 nan 8.280 nan 0.000 0.515 156 Q N -0.448 119.263 119.800 -0.148 0.000 2.083 156 Q HA -0.187 4.153 4.340 0.001 0.000 0.198 156 Q C 1.874 177.794 176.000 -0.133 0.000 0.969 156 Q CA 1.536 57.133 55.803 -0.344 0.000 0.838 156 Q CB -0.232 28.142 28.738 -0.605 0.000 0.900 156 Q HN 0.499 nan 8.270 nan 0.000 0.436 157 D N -0.169 120.201 120.400 -0.051 0.000 2.116 157 D HA -0.214 4.427 4.640 0.001 0.000 0.193 157 D C 1.392 177.769 176.300 0.130 0.000 0.998 157 D CA 1.292 55.313 54.000 0.036 0.000 0.836 157 D CB -0.132 40.693 40.800 0.042 0.000 0.951 157 D HN 0.341 nan 8.370 nan 0.000 0.449 158 W N 0.398 121.676 121.300 -0.037 0.000 2.379 158 W HA -0.146 4.517 4.660 0.005 0.000 0.307 158 W C 2.426 178.962 176.519 0.028 0.000 1.200 158 W CA 1.723 59.072 57.345 0.006 0.000 1.297 158 W CB -0.687 28.755 29.460 -0.030 0.000 1.140 158 W HN 0.114 nan 8.180 nan 0.000 0.507 159 H N 0.065 118.981 119.070 -0.256 0.000 2.389 159 H HA -0.133 4.422 4.556 -0.001 0.000 0.299 159 H C 1.475 176.695 175.328 -0.180 0.000 1.081 159 H CA 2.114 57.904 56.048 -0.431 0.000 1.345 159 H CB -0.344 29.115 29.762 -0.504 0.000 1.393 159 H HN 0.080 nan 8.280 nan 0.000 0.520 160 D N -0.176 120.275 120.400 0.085 0.000 2.097 160 D HA -0.160 4.481 4.640 0.001 0.000 0.195 160 D C 2.064 178.388 176.300 0.040 0.000 0.989 160 D CA 0.929 54.989 54.000 0.100 0.000 0.827 160 D CB -0.712 40.119 40.800 0.052 0.000 0.966 160 D HN 0.462 nan 8.370 nan 0.000 0.456 161 W N 0.833 122.043 121.300 -0.149 0.000 2.379 161 W HA -0.118 4.544 4.660 0.003 0.000 0.307 161 W C 2.188 178.560 176.519 -0.244 0.000 1.200 161 W CA 1.002 58.246 57.345 -0.168 0.000 1.297 161 W CB -0.155 29.229 29.460 -0.127 0.000 1.140 161 W HN -0.199 nan 8.180 nan 0.000 0.507 162 M N 0.744 120.218 119.600 -0.210 0.000 2.108 162 M HA -0.286 4.195 4.480 0.001 0.000 0.257 162 M C 1.509 177.611 176.300 -0.330 0.000 1.071 162 M CA 1.950 57.020 55.300 -0.383 0.000 1.093 162 M CB -1.708 30.468 32.600 -0.707 0.000 1.345 162 M HN 0.124 nan 8.290 nan 0.000 0.403 163 N N 0.268 118.785 118.700 -0.304 0.000 2.300 163 N HA -0.060 4.680 4.740 0.001 0.000 0.179 163 N C 1.628 177.050 175.510 -0.146 0.000 1.016 163 N CA 1.452 54.411 53.050 -0.152 0.000 0.876 163 N CB -0.710 37.809 38.487 0.053 0.000 0.979 163 N HN 0.571 nan 8.380 nan 0.000 0.432 164 N N 0.413 118.963 118.700 -0.251 0.000 2.309 164 N HA -0.130 4.611 4.740 0.001 0.000 0.182 164 N C 1.671 176.896 175.510 -0.476 0.000 1.018 164 N CA 1.063 53.937 53.050 -0.293 0.000 0.876 164 N CB -0.393 37.915 38.487 -0.299 0.000 0.972 164 N HN 0.194 nan 8.380 nan 0.000 0.434 165 Q N -0.957 118.368 119.800 -0.792 0.000 2.134 165 Q HA 0.171 4.511 4.340 0.001 0.000 0.195 165 Q C 0.044 175.444 176.000 -1.000 0.000 0.958 165 Q CA 0.687 55.826 55.803 -1.108 0.000 0.840 165 Q CB -0.079 27.576 28.738 -1.805 0.000 0.918 165 Q HN 0.800 nan 8.270 nan 0.000 0.467 166 F N 0.516 120.286 119.950 -0.300 0.000 2.883 166 F HA 0.407 4.936 4.527 0.003 0.000 0.312 166 F C 1.351 177.056 175.800 -0.158 0.000 1.246 166 F CA -0.557 57.316 58.000 -0.211 0.000 1.238 166 F CB 0.189 39.053 39.000 -0.226 0.000 1.195 166 F HN -0.026 nan 8.300 nan 0.000 0.526 167 G N 0.129 108.887 108.800 -0.070 0.000 2.583 167 G HA2 -0.020 3.940 3.960 0.001 0.000 0.215 167 G HA3 -0.020 3.940 3.960 0.001 0.000 0.215 167 G C 1.581 176.473 174.900 -0.013 0.000 1.481 167 G CA 0.942 46.028 45.100 -0.024 0.000 0.948 167 G HN 0.331 nan 8.290 nan 0.000 0.511 168 Q N -0.052 119.720 119.800 -0.048 0.000 2.242 168 Q HA -0.211 4.130 4.340 0.001 0.000 0.211 168 Q C 2.710 178.697 176.000 -0.022 0.000 0.992 168 Q CA 2.692 58.458 55.803 -0.061 0.000 0.889 168 Q CB -1.207 27.493 28.738 -0.064 0.000 0.913 168 Q HN 0.512 nan 8.270 nan 0.000 0.422 169 S N -0.691 115.015 115.700 0.009 0.000 2.368 169 S HA 0.001 4.472 4.470 0.001 0.000 0.225 169 S C 1.668 176.321 174.600 0.089 0.000 1.030 169 S CA 1.339 59.566 58.200 0.045 0.000 0.999 169 S CB -0.142 63.098 63.200 0.066 0.000 0.844 169 S HN 0.673 nan 8.310 nan 0.000 0.459 170 L N 0.877 122.161 121.223 0.102 0.000 2.640 170 L HA 0.309 4.649 4.340 0.001 0.000 0.230 170 L C 0.398 177.429 176.870 0.268 0.000 1.123 170 L CA -0.019 54.939 54.840 0.196 0.000 0.900 170 L CB -0.066 42.044 42.059 0.085 0.000 1.146 170 L HN 0.251 nan 8.230 nan 0.000 0.484 171 E N 1.418 121.708 120.200 0.150 0.000 2.442 171 E HA 0.122 4.473 4.350 0.001 0.000 0.262 171 E C -0.477 176.251 176.600 0.213 0.000 1.004 171 E CA 0.019 56.503 56.400 0.141 0.000 0.928 171 E CB 0.845 30.391 29.700 -0.257 0.000 0.937 171 E HN 0.212 nan 8.360 nan 0.000 0.446 172 L N 3.085 124.566 121.223 0.429 0.000 2.350 172 L HA 0.141 4.481 4.340 0.001 0.000 0.275 172 L C 0.877 177.878 176.870 0.219 0.000 1.099 172 L CA -0.356 54.653 54.840 0.282 0.000 0.808 172 L CB 0.783 43.028 42.059 0.310 0.000 1.149 172 L HN 0.563 nan 8.230 nan 0.000 0.442 173 D N 1.596 122.025 120.400 0.049 0.000 2.367 173 D HA 0.183 4.824 4.640 0.001 0.000 0.207 173 D C 0.636 176.933 176.300 -0.006 0.000 1.034 173 D CA 0.422 54.422 54.000 -0.000 0.000 0.861 173 D CB 1.292 42.033 40.800 -0.098 0.000 0.943 173 D HN 0.719 nan 8.370 nan 0.000 0.515 174 G N 0.436 109.261 108.800 0.042 0.000 2.596 174 G HA2 0.481 4.441 3.960 0.001 0.000 0.296 174 G HA3 0.481 4.441 3.960 0.001 0.000 0.296 174 G C -1.628 173.372 174.900 0.167 0.000 1.513 174 G CA -0.703 44.497 45.100 0.167 0.000 0.851 174 G HN -0.019 nan 8.290 nan 0.000 0.548 175 I N 1.096 121.761 120.570 0.158 0.000 2.509 175 I HA 0.493 4.663 4.170 0.001 0.000 0.293 175 I C -0.340 175.727 176.117 -0.084 0.000 1.020 175 I CA -0.922 60.385 61.300 0.011 0.000 1.088 175 I CB 2.325 40.228 38.000 -0.161 0.000 1.267 175 I HN 0.251 nan 8.210 nan 0.000 0.430 176 I N 5.855 126.391 120.570 -0.056 0.000 2.339 176 I HA 0.211 4.381 4.170 0.001 0.000 0.290 176 I C -1.173 174.879 176.117 -0.108 0.000 0.994 176 I CA -0.755 60.444 61.300 -0.170 0.000 1.191 176 I CB 1.239 39.179 38.000 -0.100 0.000 1.343 176 I HN 0.438 nan 8.210 nan 0.000 0.458 177 Y N 7.965 128.087 120.300 -0.297 0.000 2.353 177 Y HA 0.487 5.038 4.550 0.003 0.000 0.340 177 Y C -0.927 174.824 175.900 -0.248 0.000 0.972 177 Y CA -1.407 56.545 58.100 -0.247 0.000 1.157 177 Y CB 0.865 39.173 38.460 -0.253 0.000 1.157 177 Y HN 0.347 nan 8.280 nan 0.000 0.495 178 L N 7.180 128.249 121.223 -0.257 0.000 2.259 178 L HA 0.383 4.724 4.340 0.001 0.000 0.288 178 L C -0.065 176.463 176.870 -0.571 0.000 1.051 178 L CA -0.367 54.232 54.840 -0.402 0.000 0.824 178 L CB 0.949 42.841 42.059 -0.278 0.000 1.206 178 L HN 0.564 nan 8.230 nan 0.000 0.429 179 Q N 3.205 122.567 119.800 -0.730 0.000 2.303 179 Q HA 0.692 5.032 4.340 0.001 0.000 0.257 179 Q C -1.053 174.767 176.000 -0.299 0.000 0.941 179 Q CA -0.422 54.943 55.803 -0.730 0.000 0.931 179 Q CB 1.744 30.007 28.738 -0.791 0.000 1.215 179 Q HN 0.773 nan 8.270 nan 0.000 0.437 180 A N 2.593 125.312 122.820 -0.168 0.000 2.515 180 A HA 0.578 4.898 4.320 0.001 0.000 0.298 180 A C -0.403 177.122 177.584 -0.099 0.000 1.059 180 A CA -0.679 51.300 52.037 -0.097 0.000 0.698 180 A CB 1.405 20.365 19.000 -0.066 0.000 1.289 180 A HN 0.789 nan 8.150 nan 0.000 0.404 181 T N 0.305 114.773 114.554 -0.143 0.000 2.926 181 T HA 0.355 4.706 4.350 0.001 0.000 0.307 181 T C -1.687 172.861 174.700 -0.252 0.000 1.059 181 T CA -0.799 61.127 62.100 -0.290 0.000 1.122 181 T CB 0.470 69.220 68.868 -0.197 0.000 0.972 181 T HN 0.318 nan 8.240 nan 0.000 0.545 182 P HA -0.076 nan 4.420 nan 0.000 0.219 182 P C 1.055 178.311 177.300 -0.072 0.000 1.146 182 P CA 1.037 64.037 63.100 -0.166 0.000 0.808 182 P CB 0.087 31.687 31.700 -0.166 0.000 0.779 183 E N -1.022 119.127 120.200 -0.086 0.000 2.107 183 E HA -0.084 4.267 4.350 0.001 0.000 0.191 183 E C 2.047 178.652 176.600 0.009 0.000 0.982 183 E CA 1.356 57.738 56.400 -0.030 0.000 0.809 183 E CB -1.400 28.275 29.700 -0.042 0.000 0.756 183 E HN 0.187 nan 8.360 nan 0.000 0.459 184 T N 0.076 114.625 114.554 -0.007 0.000 2.746 184 T HA -0.181 4.170 4.350 0.001 0.000 0.267 184 T C 1.990 176.736 174.700 0.078 0.000 1.039 184 T CA 1.312 63.437 62.100 0.042 0.000 1.142 184 T CB -0.551 68.320 68.868 0.005 0.000 0.866 184 T HN 0.294 nan 8.240 nan 0.000 0.444 185 C N 0.860 120.181 119.300 0.036 0.000 2.425 185 C HA 0.053 4.513 4.460 0.001 0.000 0.277 185 C C 2.621 177.656 174.990 0.076 0.000 1.280 185 C CA 0.095 59.145 59.018 0.052 0.000 1.744 185 C CB -1.350 26.414 27.740 0.040 0.000 1.989 185 C HN 0.467 nan 8.230 nan 0.000 0.491 186 L N 0.180 121.450 121.223 0.079 0.000 2.083 186 L HA -0.154 4.186 4.340 0.001 0.000 0.209 186 L C 2.687 179.635 176.870 0.130 0.000 1.083 186 L CA 1.935 56.829 54.840 0.090 0.000 0.752 186 L CB -0.968 41.133 42.059 0.070 0.000 0.899 186 L HN 0.497 nan 8.230 nan 0.000 0.433 187 H N -0.510 118.590 119.070 0.051 0.000 2.389 187 H HA -0.105 4.452 4.556 0.001 0.000 0.299 187 H C 2.188 177.600 175.328 0.140 0.000 1.081 187 H CA 1.500 57.601 56.048 0.088 0.000 1.345 187 H CB 0.341 30.135 29.762 0.053 0.000 1.393 187 H HN 0.330 nan 8.280 nan 0.000 0.520 188 R N 0.008 120.515 120.500 0.013 0.000 2.115 188 R HA -0.016 4.324 4.340 0.001 0.000 0.226 188 R C 2.618 178.894 176.300 -0.040 0.000 1.100 188 R CA 0.844 56.914 56.100 -0.050 0.000 0.980 188 R CB 0.052 30.360 30.300 0.014 0.000 0.875 188 R HN 0.330 nan 8.270 nan 0.000 0.445 189 I N 0.078 120.658 120.570 0.016 0.000 2.194 189 I HA -0.371 3.800 4.170 0.001 0.000 0.246 189 I C 2.303 178.422 176.117 0.003 0.000 1.093 189 I CA 1.586 62.899 61.300 0.022 0.000 1.355 189 I CB -0.327 37.702 38.000 0.047 0.000 1.046 189 I HN 0.209 nan 8.210 nan 0.000 0.413 190 Y N 1.486 121.722 120.300 -0.108 0.000 2.200 190 Y HA -0.157 4.393 4.550 0.001 0.000 0.290 190 Y C 2.260 178.073 175.900 -0.145 0.000 1.137 190 Y CA 1.431 59.462 58.100 -0.115 0.000 1.163 190 Y CB -0.265 38.127 38.460 -0.112 0.000 0.988 190 Y HN -0.000 nan 8.280 nan 0.000 0.518 191 L N -0.017 121.002 121.223 -0.340 0.000 2.083 191 L HA -0.179 4.162 4.340 0.001 0.000 0.209 191 L C 2.615 179.324 176.870 -0.269 0.000 1.083 191 L CA 1.619 56.239 54.840 -0.367 0.000 0.752 191 L CB -0.487 41.427 42.059 -0.241 0.000 0.899 191 L HN 0.143 nan 8.230 nan 0.000 0.433 192 R N 0.871 121.263 120.500 -0.179 0.000 2.062 192 R HA -0.016 4.324 4.340 0.001 0.000 0.226 192 R C 1.254 177.478 176.300 -0.128 0.000 1.125 192 R CA 1.339 57.367 56.100 -0.120 0.000 0.966 192 R CB -0.630 29.630 30.300 -0.066 0.000 0.861 192 R HN 0.292 nan 8.270 nan 0.000 0.433 193 G N 0.765 109.483 108.800 -0.137 0.000 2.165 193 G HA2 -0.274 3.687 3.960 0.001 0.000 0.226 193 G HA3 -0.274 3.687 3.960 0.001 0.000 0.226 193 G C -0.595 174.264 174.900 -0.069 0.000 1.035 193 G CA 0.188 45.208 45.100 -0.133 0.000 0.744 193 G HN 0.351 nan 8.290 nan 0.000 0.501 194 R N -0.287 120.191 120.500 -0.037 0.000 2.401 194 R HA 0.189 4.530 4.340 0.001 0.000 0.299 194 R C 1.520 177.818 176.300 -0.003 0.000 1.064 194 R CA 0.195 56.291 56.100 -0.006 0.000 1.000 194 R CB 0.268 30.584 30.300 0.026 0.000 0.973 194 R HN 0.346 nan 8.270 nan 0.000 0.438 195 N N 2.340 121.041 118.700 0.003 0.000 2.149 195 N HA -0.207 4.533 4.740 0.001 0.000 0.188 195 N C 0.623 176.138 175.510 0.009 0.000 1.019 195 N CA 1.619 54.671 53.050 0.004 0.000 0.857 195 N CB 0.303 38.794 38.487 0.008 0.000 0.997 195 N HN 0.511 nan 8.380 nan 0.000 0.426 196 E N -0.087 120.136 120.200 0.038 0.000 2.274 196 E HA -0.055 4.296 4.350 0.001 0.000 0.194 196 E C 1.124 177.705 176.600 -0.032 0.000 0.996 196 E CA 0.763 57.207 56.400 0.074 0.000 0.840 196 E CB 0.089 29.898 29.700 0.180 0.000 0.772 196 E HN 0.523 nan 8.360 nan 0.000 0.491 197 E N 0.017 120.176 120.200 -0.069 0.000 2.472 197 E HA 0.001 4.351 4.350 0.001 0.000 0.196 197 E C 1.376 177.876 176.600 -0.166 0.000 1.033 197 E CA -0.048 56.229 56.400 -0.204 0.000 0.886 197 E CB 0.288 29.952 29.700 -0.060 0.000 0.944 197 E HN 0.126 nan 8.360 nan 0.000 0.492 198 Q N -0.171 119.576 119.800 -0.089 0.000 2.224 198 Q HA -0.055 4.286 4.340 0.001 0.000 0.203 198 Q C 1.959 177.928 176.000 -0.052 0.000 0.970 198 Q CA 1.196 56.977 55.803 -0.036 0.000 0.865 198 Q CB -0.284 28.455 28.738 0.001 0.000 0.922 198 Q HN 0.301 nan 8.270 nan 0.000 0.445 199 G N 0.005 108.743 108.800 -0.103 0.000 3.088 199 G HA2 0.140 4.101 3.960 0.001 0.000 0.212 199 G HA3 0.140 4.101 3.960 0.001 0.000 0.212 199 G C 0.470 175.286 174.900 -0.140 0.000 1.173 199 G CA -0.353 44.688 45.100 -0.098 0.000 0.779 199 G HN 0.182 nan 8.290 nan 0.000 0.540 200 I N 2.954 123.411 120.570 -0.189 0.000 2.517 200 I HA 0.150 4.321 4.170 0.001 0.000 0.285 200 I C -1.627 174.469 176.117 -0.035 0.000 1.106 200 I CA -1.596 59.591 61.300 -0.188 0.000 1.402 200 I CB 1.216 39.095 38.000 -0.201 0.000 1.399 200 I HN 0.021 nan 8.210 nan 0.000 0.535 201 P HA 0.066 nan 4.420 nan 0.000 0.281 201 P C 0.586 177.952 177.300 0.110 0.000 1.249 201 P CA -0.602 62.531 63.100 0.054 0.000 0.810 201 P CB 1.491 33.223 31.700 0.054 0.000 1.008 202 L N 2.316 123.587 121.223 0.081 0.000 2.064 202 L HA -0.234 4.107 4.340 0.001 0.000 0.216 202 L C 2.365 179.299 176.870 0.107 0.000 1.077 202 L CA 2.109 56.998 54.840 0.082 0.000 0.766 202 L CB -1.227 40.863 42.059 0.052 0.000 0.890 202 L HN 0.581 nan 8.230 nan 0.000 0.435 203 E N -1.973 118.295 120.200 0.114 0.000 2.085 203 E HA -0.324 4.026 4.350 0.001 0.000 0.194 203 E C 2.217 178.916 176.600 0.165 0.000 0.994 203 E CA 1.664 58.139 56.400 0.125 0.000 0.801 203 E CB -0.407 29.358 29.700 0.109 0.000 0.743 203 E HN 0.660 nan 8.360 nan 0.000 0.453 204 Y N 0.945 121.289 120.300 0.072 0.000 2.163 204 Y HA -0.167 4.383 4.550 0.001 0.000 0.288 204 Y C 1.942 177.911 175.900 0.115 0.000 1.136 204 Y CA 1.591 59.747 58.100 0.093 0.000 1.147 204 Y CB -0.181 38.337 38.460 0.097 0.000 0.987 204 Y HN 0.029 nan 8.280 nan 0.000 0.509 205 L N 0.001 121.317 121.223 0.156 0.000 2.042 205 L HA -0.242 4.098 4.340 0.001 0.000 0.210 205 L C 2.484 179.391 176.870 0.062 0.000 1.076 205 L CA 2.028 56.920 54.840 0.086 0.000 0.749 205 L CB -0.639 41.487 42.059 0.112 0.000 0.893 205 L HN 0.294 nan 8.230 nan 0.000 0.432 206 E N 0.531 120.784 120.200 0.088 0.000 2.077 206 E HA -0.233 4.118 4.350 0.001 0.000 0.193 206 E C 2.188 178.930 176.600 0.237 0.000 0.989 206 E CA 1.231 57.721 56.400 0.150 0.000 0.800 206 E CB 0.155 29.961 29.700 0.177 0.000 0.746 206 E HN 0.324 nan 8.360 nan 0.000 0.452 207 K N 0.074 120.554 120.400 0.132 0.000 2.063 207 K HA -0.141 4.180 4.320 0.001 0.000 0.208 207 K C 2.194 178.823 176.600 0.047 0.000 1.048 207 K CA 1.317 57.661 56.287 0.094 0.000 0.928 207 K CB -0.120 32.370 32.500 -0.017 0.000 0.713 207 K HN 0.218 nan 8.250 nan 0.000 0.442 208 L N -0.313 120.875 121.223 -0.058 0.000 2.141 208 L HA -0.176 4.164 4.340 0.001 0.000 0.209 208 L C 2.527 179.511 176.870 0.191 0.000 1.094 208 L CA 1.135 55.946 54.840 -0.048 0.000 0.763 208 L CB -0.572 41.400 42.059 -0.146 0.000 0.908 208 L HN 0.289 nan 8.230 nan 0.000 0.437 209 H N -0.261 118.842 119.070 0.056 0.000 2.290 209 H HA -0.238 4.319 4.556 0.002 0.000 0.298 209 H C 2.112 177.439 175.328 -0.002 0.000 1.087 209 H CA 2.115 58.162 56.048 -0.001 0.000 1.291 209 H CB -0.303 29.352 29.762 -0.178 0.000 1.369 209 H HN 0.242 nan 8.280 nan 0.000 0.492 210 Y N 0.579 120.904 120.300 0.042 0.000 2.352 210 Y HA -0.102 4.448 4.550 0.000 0.000 0.292 210 Y C 2.540 178.432 175.900 -0.012 0.000 1.136 210 Y CA 1.086 59.179 58.100 -0.011 0.000 1.227 210 Y CB 0.066 38.564 38.460 0.064 0.000 0.991 210 Y HN 0.184 nan 8.280 nan 0.000 0.545 211 K N -0.761 119.711 120.400 0.119 0.000 2.057 211 K HA -0.192 4.128 4.320 0.001 0.000 0.207 211 K C 1.640 178.231 176.600 -0.016 0.000 1.049 211 K CA 1.768 58.068 56.287 0.022 0.000 0.931 211 K CB -0.294 32.159 32.500 -0.078 0.000 0.714 211 K HN 0.429 nan 8.250 nan 0.000 0.440 212 H N 0.724 119.769 119.070 -0.041 0.000 2.357 212 H HA -0.047 4.510 4.556 0.002 0.000 0.301 212 H C 2.051 177.203 175.328 -0.293 0.000 1.082 212 H CA 1.281 57.248 56.048 -0.135 0.000 1.342 212 H CB 0.224 29.907 29.762 -0.130 0.000 1.389 212 H HN 0.178 nan 8.280 nan 0.000 0.511 213 E N -0.048 120.081 120.200 -0.119 0.000 2.051 213 E HA -0.182 4.169 4.350 0.001 0.000 0.192 213 E C 2.409 178.959 176.600 -0.084 0.000 0.991 213 E CA 1.046 57.340 56.400 -0.177 0.000 0.799 213 E CB -0.411 29.162 29.700 -0.212 0.000 0.748 213 E HN 0.305 nan 8.360 nan 0.000 0.449 214 S N 0.453 116.204 115.700 0.084 0.000 2.359 214 S HA -0.192 4.278 4.470 0.001 0.000 0.223 214 S C 1.679 176.361 174.600 0.136 0.000 1.039 214 S CA 1.627 59.922 58.200 0.158 0.000 1.042 214 S CB -0.345 62.942 63.200 0.145 0.000 0.915 214 S HN 0.470 nan 8.310 nan 0.000 0.439 215 W N 1.426 122.647 121.300 -0.132 0.000 2.379 215 W HA 0.140 4.799 4.660 -0.003 0.000 0.307 215 W C 1.627 178.028 176.519 -0.196 0.000 1.200 215 W CA 1.248 58.492 57.345 -0.167 0.000 1.297 215 W CB -0.579 28.757 29.460 -0.206 0.000 1.140 215 W HN 0.360 nan 8.180 nan 0.000 0.507 216 L N -0.377 120.622 121.223 -0.373 0.000 2.701 216 L HA 0.128 4.469 4.340 0.001 0.000 0.238 216 L C 1.796 178.455 176.870 -0.352 0.000 1.106 216 L CA -0.079 54.388 54.840 -0.621 0.000 0.898 216 L CB -0.161 41.262 42.059 -1.060 0.000 1.188 216 L HN 0.016 nan 8.230 nan 0.000 0.508 217 L N -1.406 119.653 121.223 -0.272 0.000 2.453 217 L HA 0.173 4.513 4.340 0.001 0.000 0.190 217 L C 2.446 179.204 176.870 -0.187 0.000 1.093 217 L CA 1.038 55.740 54.840 -0.230 0.000 0.834 217 L CB -0.190 41.679 42.059 -0.316 0.000 1.090 217 L HN 0.074 nan 8.230 nan 0.000 0.489 218 H N 1.039 120.104 119.070 -0.009 0.000 2.512 218 H HA 0.230 4.786 4.556 0.000 0.000 0.279 218 H C 0.233 175.560 175.328 -0.002 0.000 0.999 218 H CA 0.556 56.607 56.048 0.005 0.000 1.283 218 H CB 0.067 29.843 29.762 0.024 0.000 1.421 218 H HN 0.275 nan 8.280 nan 0.000 0.554 219 R N 0.297 120.848 120.500 0.086 0.000 3.423 219 R HA -0.137 4.203 4.340 0.001 0.000 0.271 219 R C 0.547 176.892 176.300 0.075 0.000 1.093 219 R CA 0.850 56.981 56.100 0.052 0.000 0.730 219 R CB -2.752 27.552 30.300 0.006 0.000 1.190 219 R HN 0.501 nan 8.270 nan 0.000 0.437 220 T N -2.890 111.725 114.554 0.101 0.000 3.014 220 T HA 0.174 4.525 4.350 0.001 0.000 0.250 220 T C 0.900 175.633 174.700 0.055 0.000 1.060 220 T CA -0.249 61.894 62.100 0.072 0.000 1.040 220 T CB 0.433 69.345 68.868 0.073 0.000 0.971 220 T HN 0.301 nan 8.240 nan 0.000 0.497 221 L N 3.332 124.597 121.223 0.071 0.000 2.410 221 L HA 0.319 4.660 4.340 0.001 0.000 0.273 221 L C 0.063 176.905 176.870 -0.047 0.000 1.144 221 L CA -0.591 54.259 54.840 0.017 0.000 0.863 221 L CB 0.493 42.556 42.059 0.006 0.000 1.140 221 L HN 0.217 nan 8.230 nan 0.000 0.463 222 K N 2.941 123.297 120.400 -0.074 0.000 2.130 222 K HA 0.634 4.954 4.320 0.001 0.000 0.268 222 K C -0.508 175.950 176.600 -0.235 0.000 0.983 222 K CA -0.651 55.573 56.287 -0.104 0.000 0.893 222 K CB 1.475 33.953 32.500 -0.038 0.000 1.066 222 K HN 0.611 nan 8.250 nan 0.000 0.450 223 T N -1.774 112.613 114.554 -0.278 0.000 2.907 223 T HA 0.216 4.567 4.350 0.001 0.000 0.290 223 T C 0.306 174.931 174.700 -0.124 0.000 1.066 223 T CA -0.935 60.909 62.100 -0.426 0.000 1.012 223 T CB 1.303 69.820 68.868 -0.584 0.000 1.184 223 T HN 0.525 nan 8.240 nan 0.000 0.522 224 N N -0.620 118.053 118.700 -0.045 0.000 2.515 224 N HA 0.190 4.930 4.740 0.001 0.000 0.191 224 N C -1.128 174.049 175.510 -0.555 0.000 1.182 224 N CA -0.273 52.602 53.050 -0.292 0.000 0.879 224 N CB -0.586 37.664 38.487 -0.395 0.000 0.984 224 N HN 0.570 nan 8.380 nan 0.000 0.453 225 F N -0.065 119.910 119.950 0.042 0.000 2.434 225 F HA 0.335 4.864 4.527 0.003 0.000 0.367 225 F C 0.991 176.791 175.800 0.000 0.000 1.093 225 F CA -1.089 56.967 58.000 0.094 0.000 1.085 225 F CB 1.285 40.375 39.000 0.150 0.000 1.322 225 F HN -0.169 nan 8.300 nan 0.000 0.452 226 D N 1.421 121.920 120.400 0.165 0.000 2.178 226 D HA -0.219 4.422 4.640 0.001 0.000 0.202 226 D C 2.079 178.434 176.300 0.091 0.000 0.974 226 D CA 1.440 55.490 54.000 0.083 0.000 0.841 226 D CB -0.198 40.641 40.800 0.065 0.000 0.953 226 D HN 0.716 nan 8.370 nan 0.000 0.478 227 Y N 0.861 121.192 120.300 0.051 0.000 2.315 227 Y HA -0.078 4.468 4.550 -0.007 0.000 0.288 227 Y C 2.067 177.974 175.900 0.012 0.000 1.154 227 Y CA 0.657 58.776 58.100 0.033 0.000 1.229 227 Y CB -0.688 37.798 38.460 0.044 0.000 0.980 227 Y HN -0.125 nan 8.280 nan 0.000 0.540 228 L N 0.519 121.296 121.223 -0.744 0.000 2.191 228 L HA -0.201 4.140 4.340 0.001 0.000 0.212 228 L C 2.614 179.335 176.870 -0.249 0.000 1.103 228 L CA 1.284 55.732 54.840 -0.652 0.000 0.769 228 L CB -0.566 41.157 42.059 -0.559 0.000 0.908 228 L HN 0.405 nan 8.230 nan 0.000 0.438 229 Q N -0.450 119.265 119.800 -0.142 0.000 2.170 229 Q HA -0.192 4.149 4.340 0.001 0.000 0.203 229 Q C 1.854 177.824 176.000 -0.049 0.000 0.976 229 Q CA 1.059 56.825 55.803 -0.062 0.000 0.858 229 Q CB 0.172 28.892 28.738 -0.030 0.000 0.907 229 Q HN 0.436 nan 8.270 nan 0.000 0.433 230 E N -0.154 120.018 120.200 -0.047 0.000 2.216 230 E HA 0.026 4.376 4.350 0.001 0.000 0.192 230 E C 0.332 176.924 176.600 -0.012 0.000 0.973 230 E CA 0.035 56.429 56.400 -0.009 0.000 0.851 230 E CB 0.218 29.937 29.700 0.031 0.000 0.804 230 E HN 0.026 nan 8.360 nan 0.000 0.477 231 V N 4.773 124.656 119.914 -0.051 0.000 2.625 231 V HA -0.080 4.041 4.120 0.001 0.000 0.305 231 V C -2.065 174.030 176.094 0.001 0.000 1.055 231 V CA -0.360 61.923 62.300 -0.028 0.000 1.209 231 V CB -0.251 31.508 31.823 -0.107 0.000 0.877 231 V HN 0.051 nan 8.190 nan 0.000 0.489 232 P HA 0.354 nan 4.420 nan 0.000 0.269 232 P C -0.527 176.896 177.300 0.204 0.000 1.209 232 P CA 0.031 63.222 63.100 0.152 0.000 0.776 232 P CB 0.564 32.378 31.700 0.189 0.000 0.876 233 I N 1.870 122.504 120.570 0.107 0.000 2.619 233 I HA 0.348 4.518 4.170 0.001 0.000 0.292 233 I C -0.844 175.067 176.117 -0.343 0.000 1.100 233 I CA -1.010 60.215 61.300 -0.124 0.000 1.043 233 I CB 2.147 40.036 38.000 -0.184 0.000 1.239 233 I HN 0.135 nan 8.210 nan 0.000 0.420 234 L N 5.448 126.241 121.223 -0.717 0.000 2.305 234 L HA 0.565 4.906 4.340 0.001 0.000 0.284 234 L C -0.524 176.125 176.870 -0.369 0.000 1.013 234 L CA 0.309 54.728 54.840 -0.702 0.000 0.819 234 L CB 1.700 43.014 42.059 -1.241 0.000 1.227 234 L HN 0.510 nan 8.230 nan 0.000 0.417 235 T N 6.639 121.055 114.554 -0.229 0.000 2.749 235 T HA 0.559 4.910 4.350 0.001 0.000 0.287 235 T C -0.353 174.219 174.700 -0.213 0.000 0.970 235 T CA -0.169 61.826 62.100 -0.175 0.000 0.980 235 T CB 0.486 69.302 68.868 -0.086 0.000 0.924 235 T HN 0.422 nan 8.240 nan 0.000 0.456 236 L N 3.316 124.376 121.223 -0.271 0.000 2.325 236 L HA 0.397 4.738 4.340 0.001 0.000 0.281 236 L C 0.098 176.824 176.870 -0.241 0.000 1.004 236 L CA -1.053 53.657 54.840 -0.217 0.000 0.823 236 L CB 1.515 43.453 42.059 -0.201 0.000 1.236 236 L HN 0.525 nan 8.230 nan 0.000 0.415 237 D N 3.237 123.536 120.400 -0.169 0.000 2.346 237 D HA 0.123 4.763 4.640 0.001 0.000 0.260 237 D C 0.417 176.665 176.300 -0.087 0.000 1.252 237 D CA -0.041 53.873 54.000 -0.142 0.000 0.895 237 D CB 1.571 42.313 40.800 -0.097 0.000 1.097 237 D HN 0.315 nan 8.370 nan 0.000 0.489 238 V N 1.749 121.613 119.914 -0.084 0.000 3.006 238 V HA 0.266 4.386 4.120 0.001 0.000 0.357 238 V C 1.215 177.318 176.094 0.016 0.000 1.377 238 V CA -0.627 61.674 62.300 0.001 0.000 1.198 238 V CB -0.023 31.817 31.823 0.029 0.000 1.216 238 V HN 0.347 nan 8.190 nan 0.000 0.520 239 N N 1.308 120.000 118.700 -0.012 0.000 2.244 239 N HA -0.035 4.706 4.740 0.001 0.000 0.183 239 N C 0.796 176.321 175.510 0.026 0.000 1.016 239 N CA 0.891 53.940 53.050 -0.001 0.000 0.866 239 N CB 0.275 38.748 38.487 -0.023 0.000 0.980 239 N HN 0.645 nan 8.380 nan 0.000 0.430 240 E N 1.299 121.517 120.200 0.031 0.000 2.342 240 E HA 0.086 4.437 4.350 0.001 0.000 0.257 240 E C -0.537 176.112 176.600 0.081 0.000 1.150 240 E CA -0.386 56.039 56.400 0.041 0.000 0.926 240 E CB 0.502 30.216 29.700 0.022 0.000 1.074 240 E HN 0.026 nan 8.360 nan 0.000 0.449 241 D N 0.830 121.278 120.400 0.080 0.000 2.493 241 D HA -0.066 4.574 4.640 0.001 0.000 0.240 241 D C 0.715 177.109 176.300 0.156 0.000 1.142 241 D CA 0.171 54.242 54.000 0.118 0.000 0.872 241 D CB 0.196 41.048 40.800 0.087 0.000 1.173 241 D HN 0.325 nan 8.370 nan 0.000 0.467 242 F N 3.281 123.267 119.950 0.059 0.000 2.154 242 F HA -0.254 4.273 4.527 0.001 0.000 0.301 242 F C 2.136 177.995 175.800 0.099 0.000 1.087 242 F CA 1.645 59.696 58.000 0.086 0.000 1.274 242 F CB 0.098 39.147 39.000 0.081 0.000 1.009 242 F HN 0.409 nan 8.300 nan 0.000 0.485 243 K N -0.864 119.594 120.400 0.096 0.000 2.097 243 K HA -0.144 4.176 4.320 0.001 0.000 0.205 243 K C 1.468 178.055 176.600 -0.021 0.000 1.050 243 K CA 1.736 58.028 56.287 0.008 0.000 0.938 243 K CB -0.561 31.964 32.500 0.042 0.000 0.718 243 K HN 0.202 nan 8.250 nan 0.000 0.442 244 D N 1.118 121.514 120.400 -0.006 0.000 2.162 244 D HA -0.042 4.599 4.640 0.001 0.000 0.203 244 D C 1.701 177.981 176.300 -0.033 0.000 0.967 244 D CA 0.843 54.838 54.000 -0.007 0.000 0.840 244 D CB 0.109 40.912 40.800 0.005 0.000 0.972 244 D HN 0.128 nan 8.370 nan 0.000 0.482 245 K N 0.389 120.749 120.400 -0.066 0.000 2.365 245 K HA -0.061 4.260 4.320 0.001 0.000 0.197 245 K C 1.836 178.330 176.600 -0.176 0.000 1.042 245 K CA -0.092 56.138 56.287 -0.094 0.000 0.987 245 K CB -0.370 32.097 32.500 -0.055 0.000 0.779 245 K HN 0.238 nan 8.250 nan 0.000 0.484 246 Y N 3.048 123.092 120.300 -0.426 0.000 2.096 246 Y HA -0.323 4.228 4.550 0.001 0.000 0.278 246 Y C 1.829 177.582 175.900 -0.245 0.000 1.192 246 Y CA 1.949 59.729 58.100 -0.533 0.000 1.143 246 Y CB 0.048 38.206 38.460 -0.504 0.000 0.963 246 Y HN 0.088 nan 8.280 nan 0.000 0.505 247 E N -0.272 119.716 120.200 -0.353 0.000 2.076 247 E HA -0.128 4.223 4.350 0.001 0.000 0.190 247 E C 2.443 178.894 176.600 -0.249 0.000 0.979 247 E CA 1.313 57.484 56.400 -0.382 0.000 0.807 247 E CB -0.540 29.068 29.700 -0.153 0.000 0.761 247 E HN 0.650 nan 8.360 nan 0.000 0.454 248 S N 1.893 117.501 115.700 -0.153 0.000 2.368 248 S HA -0.134 4.337 4.470 0.001 0.000 0.225 248 S C 2.324 176.877 174.600 -0.080 0.000 1.030 248 S CA 0.908 59.052 58.200 -0.092 0.000 0.999 248 S CB -0.823 62.340 63.200 -0.061 0.000 0.844 248 S HN 0.141 nan 8.310 nan 0.000 0.459 249 L N 1.140 122.307 121.223 -0.093 0.000 2.042 249 L HA -0.067 4.273 4.340 0.001 0.000 0.210 249 L C 2.730 179.606 176.870 0.009 0.000 1.076 249 L CA 1.048 55.886 54.840 -0.004 0.000 0.749 249 L CB -0.979 41.123 42.059 0.073 0.000 0.893 249 L HN 0.221 nan 8.230 nan 0.000 0.432 250 V N -0.035 119.789 119.914 -0.150 0.000 2.343 250 V HA -0.269 3.852 4.120 0.001 0.000 0.247 250 V C 2.473 178.557 176.094 -0.017 0.000 1.051 250 V CA 1.792 64.012 62.300 -0.132 0.000 1.036 250 V CB -0.479 31.110 31.823 -0.390 0.000 0.654 250 V HN 0.462 nan 8.190 nan 0.000 0.451 251 E N -0.068 120.105 120.200 -0.045 0.000 2.051 251 E HA -0.271 4.080 4.350 0.001 0.000 0.192 251 E C 2.296 178.934 176.600 0.063 0.000 0.991 251 E CA 1.378 57.782 56.400 0.006 0.000 0.799 251 E CB -0.171 29.520 29.700 -0.016 0.000 0.748 251 E HN 0.541 nan 8.360 nan 0.000 0.449 252 K N 0.301 120.737 120.400 0.060 0.000 2.147 252 K HA -0.109 4.212 4.320 0.001 0.000 0.205 252 K C 2.057 178.761 176.600 0.172 0.000 1.049 252 K CA 0.810 57.151 56.287 0.090 0.000 0.936 252 K CB 0.058 32.584 32.500 0.043 0.000 0.722 252 K HN -0.039 nan 8.250 nan 0.000 0.446 253 V N 1.159 121.196 119.914 0.206 0.000 2.323 253 V HA -0.212 3.909 4.120 0.001 0.000 0.244 253 V C 1.913 178.215 176.094 0.347 0.000 1.041 253 V CA 1.597 64.087 62.300 0.317 0.000 1.025 253 V CB -0.283 31.746 31.823 0.342 0.000 0.656 253 V HN 0.234 nan 8.190 nan 0.000 0.451 254 K N 0.057 120.643 120.400 0.311 0.000 2.057 254 K HA -0.245 4.076 4.320 0.001 0.000 0.207 254 K C 2.202 178.926 176.600 0.206 0.000 1.049 254 K CA 1.909 58.376 56.287 0.301 0.000 0.931 254 K CB -0.170 32.462 32.500 0.219 0.000 0.714 254 K HN 0.600 nan 8.250 nan 0.000 0.440 255 E N 0.552 120.856 120.200 0.172 0.000 2.017 255 E HA -0.240 4.111 4.350 0.001 0.000 0.193 255 E C 1.879 178.574 176.600 0.160 0.000 0.997 255 E CA 1.334 57.817 56.400 0.138 0.000 0.804 255 E CB -0.236 29.537 29.700 0.121 0.000 0.757 255 E HN 0.302 nan 8.360 nan 0.000 0.448 256 F N 1.130 121.116 119.950 0.060 0.000 2.120 256 F HA -0.221 4.306 4.527 -0.000 0.000 0.300 256 F C 1.936 177.757 175.800 0.034 0.000 1.095 256 F CA 1.535 59.560 58.000 0.041 0.000 1.249 256 F CB -0.080 38.946 39.000 0.043 0.000 0.995 256 F HN 0.044 nan 8.300 nan 0.000 0.480 257 L N 0.171 121.358 121.223 -0.059 0.000 2.141 257 L HA -0.209 4.132 4.340 0.001 0.000 0.209 257 L C 2.732 179.524 176.870 -0.130 0.000 1.094 257 L CA 1.370 56.103 54.840 -0.179 0.000 0.763 257 L CB -0.858 41.212 42.059 0.018 0.000 0.908 257 L HN 0.351 nan 8.230 nan 0.000 0.437 258 S N -1.493 114.190 115.700 -0.028 0.000 2.474 258 S HA -0.137 4.333 4.470 0.001 0.000 0.235 258 S C 1.760 176.324 174.600 -0.061 0.000 0.997 258 S CA 1.142 59.334 58.200 -0.012 0.000 0.949 258 S CB -0.705 62.513 63.200 0.030 0.000 0.766 258 S HN 0.547 nan 8.310 nan 0.000 0.517 259 T N -0.215 114.268 114.554 -0.117 0.000 3.206 259 T HA 0.490 4.841 4.350 0.001 0.000 0.253 259 T C 0.321 174.917 174.700 -0.174 0.000 1.042 259 T CA -0.579 61.451 62.100 -0.116 0.000 0.931 259 T CB -0.554 68.268 68.868 -0.076 0.000 1.029 259 T HN 0.352 nan 8.240 nan 0.000 0.564 260 L N 0.000 121.093 121.223 -0.216 0.000 2.949 260 L HA 0.000 4.341 4.340 0.001 0.000 0.249 260 L CA 0.000 54.714 54.840 -0.209 0.000 0.813 260 L CB 0.000 41.873 42.059 -0.310 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502