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 3kij_1_A DATA FIRST_RESID 39 DATA SEQUENCE FLKPKINSFY AFEVKDAKGR TVSLEKYKGK VSLVVNVASD CQLTDRNYLG DATA SEQUENCE LKELHKEFGP SHFSVLAFPC NQFGESEPRP SKEVESFARK NYGVTFPIFH DATA SEQUENCE KIKILGSEGE PAFRFLVDSS KKEPRWNFWK YLVNPEGQVV KFWRPEEPIE DATA SEQUENCE VIRPDIAALV RQVIIKKKED 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 39 F HA 0.000 nan 4.527 nan 0.000 0.279 39 F C 0.000 175.799 175.800 -0.001 0.000 0.967 39 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 39 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 40 L N 4.308 125.072 121.223 -0.765 0.000 2.301 40 L HA 0.576 4.906 4.340 -0.017 0.000 0.278 40 L C -0.249 176.077 176.870 -0.907 0.000 1.022 40 L CA -0.785 53.698 54.840 -0.595 0.000 0.854 40 L CB 1.039 42.895 42.059 -0.339 0.000 1.226 40 L HN 0.403 nan 8.230 nan 0.000 0.429 41 K N 3.658 123.672 120.400 -0.643 0.000 2.489 41 K HA 0.197 4.506 4.320 -0.017 0.000 0.278 41 K C -1.927 174.530 176.600 -0.239 0.000 1.000 41 K CA -1.159 54.882 56.287 -0.410 0.000 1.012 41 K CB 0.155 32.581 32.500 -0.123 0.000 0.903 41 K HN 0.471 nan 8.250 nan 0.000 0.485 42 P HA 0.119 nan 4.420 nan 0.000 0.275 42 P C -1.099 176.183 177.300 -0.029 0.000 1.228 42 P CA -0.233 62.825 63.100 -0.069 0.000 0.786 42 P CB 0.779 32.470 31.700 -0.014 0.000 0.927 43 K N 1.906 122.298 120.400 -0.015 0.000 2.182 43 K HA 0.431 4.741 4.320 -0.017 0.000 0.262 43 K C -0.014 176.610 176.600 0.040 0.000 0.957 43 K CA -1.037 55.265 56.287 0.026 0.000 0.842 43 K CB 1.272 33.789 32.500 0.028 0.000 1.099 43 K HN 0.323 nan 8.250 nan 0.000 0.438 44 I N 2.862 123.476 120.570 0.073 0.000 2.533 44 I HA -0.067 4.093 4.170 -0.017 0.000 0.284 44 I C 1.302 177.519 176.117 0.167 0.000 1.109 44 I CA 0.219 61.524 61.300 0.010 0.000 1.412 44 I CB 0.341 38.244 38.000 -0.161 0.000 1.396 44 I HN 0.723 nan 8.210 nan 0.000 0.543 45 N N 3.523 122.262 118.700 0.066 0.000 2.415 45 N HA -0.067 4.663 4.740 -0.017 0.000 0.176 45 N C 0.268 175.891 175.510 0.187 0.000 1.042 45 N CA 0.346 53.492 53.050 0.160 0.000 0.902 45 N CB 0.492 39.019 38.487 0.068 0.000 0.986 45 N HN 0.617 nan 8.380 nan 0.000 0.447 46 S N -1.327 114.279 115.700 -0.157 0.000 2.547 46 S HA 0.236 4.696 4.470 -0.017 0.000 0.281 46 S C 0.122 174.269 174.600 -0.756 0.000 1.118 46 S CA -0.783 57.234 58.200 -0.304 0.000 0.947 46 S CB 0.157 63.297 63.200 -0.101 0.000 1.053 46 S HN 0.192 nan 8.310 nan 0.000 0.482 47 F N 4.480 123.824 119.950 -1.010 0.000 2.216 47 F HA 0.006 4.524 4.527 -0.015 0.000 0.300 47 F C 0.825 176.516 175.800 -0.182 0.000 1.085 47 F CA 1.598 59.161 58.000 -0.728 0.000 1.326 47 F CB -0.137 38.565 39.000 -0.497 0.000 1.027 47 F HN 0.773 nan 8.300 nan 0.000 0.497 48 Y N -0.062 120.197 120.300 -0.068 0.000 2.578 48 Y HA 0.233 4.773 4.550 -0.017 0.000 0.297 48 Y C 2.246 178.050 175.900 -0.159 0.000 1.176 48 Y CA 0.021 58.086 58.100 -0.058 0.000 1.315 48 Y CB -1.448 37.061 38.460 0.082 0.000 1.031 48 Y HN 0.172 nan 8.280 nan 0.000 0.524 49 A N -0.699 122.007 122.820 -0.191 0.000 2.067 49 A HA 0.054 4.364 4.320 -0.017 0.000 0.217 49 A C 0.486 177.827 177.584 -0.404 0.000 1.156 49 A CA 0.200 52.031 52.037 -0.344 0.000 0.683 49 A CB -0.721 17.958 19.000 -0.534 0.000 0.808 49 A HN 0.171 nan 8.150 nan 0.000 0.455 50 F N 0.739 120.530 119.950 -0.265 0.000 2.371 50 F HA 0.375 4.892 4.527 -0.017 0.000 0.329 50 F C 0.742 176.438 175.800 -0.172 0.000 1.107 50 F CA -0.461 57.395 58.000 -0.239 0.000 1.137 50 F CB 0.731 39.525 39.000 -0.345 0.000 1.214 50 F HN 0.119 nan 8.300 nan 0.000 0.536 51 E N 1.236 121.490 120.200 0.090 0.000 2.231 51 E HA 0.554 4.894 4.350 -0.017 0.000 0.277 51 E C -0.927 175.708 176.600 0.058 0.000 0.999 51 E CA -0.767 55.667 56.400 0.057 0.000 0.827 51 E CB 1.978 31.703 29.700 0.042 0.000 1.101 51 E HN 0.445 nan 8.360 nan 0.000 0.393 52 V N -0.834 119.116 119.914 0.061 0.000 3.141 52 V HA 0.543 4.652 4.120 -0.017 0.000 0.312 52 V C -0.844 175.341 176.094 0.151 0.000 1.157 52 V CA -1.245 61.108 62.300 0.088 0.000 1.041 52 V CB 2.040 33.907 31.823 0.074 0.000 1.071 52 V HN 0.405 nan 8.190 nan 0.000 0.441 53 K N 2.323 122.830 120.400 0.177 0.000 2.172 53 K HA 0.394 4.704 4.320 -0.017 0.000 0.276 53 K C -0.533 176.285 176.600 0.364 0.000 1.013 53 K CA -0.216 56.186 56.287 0.192 0.000 0.913 53 K CB 1.540 34.067 32.500 0.045 0.000 1.055 53 K HN 1.076 nan 8.250 nan 0.000 0.461 54 D N 0.555 121.151 120.400 0.326 0.000 2.433 54 D HA 0.119 4.749 4.640 -0.017 0.000 0.255 54 D C 0.900 177.342 176.300 0.237 0.000 1.226 54 D CA -0.447 53.728 54.000 0.292 0.000 1.015 54 D CB 0.394 41.287 40.800 0.155 0.000 1.091 54 D HN 0.329 nan 8.370 nan 0.000 0.527 55 A N -0.294 122.591 122.820 0.108 0.000 2.019 55 A HA -0.162 4.147 4.320 -0.017 0.000 0.219 55 A C 1.803 179.451 177.584 0.107 0.000 1.164 55 A CA 1.194 53.274 52.037 0.072 0.000 0.644 55 A CB -0.610 18.383 19.000 -0.012 0.000 0.805 55 A HN 0.567 nan 8.150 nan 0.000 0.449 56 K N -1.502 118.959 120.400 0.102 0.000 2.444 56 K HA 0.249 4.559 4.320 -0.017 0.000 0.193 56 K C 0.943 177.621 176.600 0.128 0.000 1.024 56 K CA 0.449 56.792 56.287 0.093 0.000 1.077 56 K CB 0.063 32.594 32.500 0.053 0.000 0.833 56 K HN 0.620 nan 8.250 nan 0.000 0.517 57 G N 1.748 110.663 108.800 0.192 0.000 2.157 57 G HA2 -0.252 3.698 3.960 -0.017 0.000 0.239 57 G HA3 -0.252 3.698 3.960 -0.017 0.000 0.239 57 G C -0.259 174.686 174.900 0.075 0.000 0.982 57 G CA -0.305 44.880 45.100 0.141 0.000 0.650 57 G HN 0.191 nan 8.290 nan 0.000 0.527 58 R N 0.723 121.278 120.500 0.092 0.000 2.457 58 R HA 0.603 4.933 4.340 -0.017 0.000 0.284 58 R C 0.446 176.802 176.300 0.093 0.000 1.024 58 R CA -0.053 56.092 56.100 0.074 0.000 1.025 58 R CB 0.731 31.070 30.300 0.065 0.000 1.063 58 R HN 0.111 nan 8.270 nan 0.000 0.493 59 T N 2.016 116.612 114.554 0.070 0.000 2.853 59 T HA 0.210 4.550 4.350 -0.017 0.000 0.298 59 T C -0.274 174.483 174.700 0.094 0.000 0.978 59 T CA -0.140 62.005 62.100 0.075 0.000 1.152 59 T CB 0.329 69.224 68.868 0.045 0.000 0.914 59 T HN 0.109 nan 8.240 nan 0.000 0.539 60 V N 3.366 123.360 119.914 0.133 0.000 2.540 60 V HA 0.462 4.572 4.120 -0.017 0.000 0.302 60 V C 0.267 176.427 176.094 0.111 0.000 1.035 60 V CA -0.903 61.488 62.300 0.151 0.000 0.873 60 V CB 2.089 34.090 31.823 0.296 0.000 0.992 60 V HN 0.918 nan 8.190 nan 0.000 0.428 61 S N 4.346 120.085 115.700 0.064 0.000 2.523 61 S HA 0.406 4.866 4.470 -0.017 0.000 0.275 61 S C 0.773 175.402 174.600 0.047 0.000 1.281 61 S CA -0.561 57.658 58.200 0.033 0.000 1.050 61 S CB 0.582 63.780 63.200 -0.003 0.000 0.937 61 S HN 0.620 nan 8.310 nan 0.000 0.492 62 L N 4.278 125.542 121.223 0.068 0.000 2.599 62 L HA 0.118 4.448 4.340 -0.017 0.000 0.230 62 L C 2.119 179.063 176.870 0.122 0.000 1.141 62 L CA 0.368 55.317 54.840 0.182 0.000 0.877 62 L CB -0.328 41.804 42.059 0.121 0.000 1.009 62 L HN 0.756 nan 8.230 nan 0.000 0.447 63 E N 1.154 121.359 120.200 0.009 0.000 2.204 63 E HA -0.234 4.106 4.350 -0.017 0.000 0.195 63 E C 1.925 178.433 176.600 -0.153 0.000 0.990 63 E CA 1.051 57.426 56.400 -0.040 0.000 0.821 63 E CB 0.033 29.712 29.700 -0.037 0.000 0.750 63 E HN 0.572 nan 8.360 nan 0.000 0.477 64 K N 0.119 120.374 120.400 -0.242 0.000 2.360 64 K HA -0.170 4.140 4.320 -0.017 0.000 0.201 64 K C 0.900 177.184 176.600 -0.528 0.000 1.046 64 K CA 1.315 57.371 56.287 -0.385 0.000 0.940 64 K CB -0.192 32.028 32.500 -0.468 0.000 0.748 64 K HN 0.166 nan 8.250 nan 0.000 0.465 65 Y N 1.507 121.662 120.300 -0.241 0.000 2.457 65 Y HA 0.248 4.789 4.550 -0.015 0.000 0.263 65 Y C 0.021 175.411 175.900 -0.850 0.000 1.164 65 Y CA -0.607 57.224 58.100 -0.448 0.000 1.274 65 Y CB 0.170 38.412 38.460 -0.363 0.000 1.097 65 Y HN -0.130 nan 8.280 nan 0.000 0.523 66 K N 0.398 120.454 120.400 -0.573 0.000 2.484 66 K HA 0.182 4.491 4.320 -0.017 0.000 0.280 66 K C 1.231 177.778 176.600 -0.087 0.000 1.013 66 K CA 1.181 57.288 56.287 -0.299 0.000 1.029 66 K CB 0.003 32.464 32.500 -0.066 0.000 0.902 66 K HN 0.486 nan 8.250 nan 0.000 0.481 67 G N 2.250 111.083 108.800 0.054 0.000 2.176 67 G HA2 -0.289 3.661 3.960 -0.017 0.000 0.253 67 G HA3 -0.289 3.661 3.960 -0.017 0.000 0.253 67 G C -0.225 174.765 174.900 0.150 0.000 0.979 67 G CA 0.190 45.354 45.100 0.106 0.000 0.641 67 G HN 0.531 nan 8.290 nan 0.000 0.530 68 K N -0.178 120.307 120.400 0.142 0.000 2.185 68 K HA 0.705 5.015 4.320 -0.017 0.000 0.240 68 K C 0.002 176.785 176.600 0.305 0.000 0.983 68 K CA -0.959 55.463 56.287 0.226 0.000 0.873 68 K CB 2.611 35.236 32.500 0.209 0.000 1.118 68 K HN 0.012 nan 8.250 nan 0.000 0.441 69 V N 1.570 121.684 119.914 0.333 0.000 2.546 69 V HA 0.176 4.286 4.120 -0.017 0.000 0.284 69 V C -0.275 175.995 176.094 0.294 0.000 1.050 69 V CA -0.213 62.309 62.300 0.370 0.000 0.981 69 V CB 1.354 33.430 31.823 0.422 0.000 0.990 69 V HN 0.702 nan 8.190 nan 0.000 0.474 70 S N 4.354 120.206 115.700 0.252 0.000 2.500 70 S HA 0.634 5.094 4.470 -0.017 0.000 0.301 70 S C -0.825 173.816 174.600 0.068 0.000 1.092 70 S CA -0.460 57.765 58.200 0.042 0.000 1.030 70 S CB 1.634 64.943 63.200 0.181 0.000 1.031 70 S HN 0.570 nan 8.310 nan 0.000 0.483 71 L N 4.721 125.918 121.223 -0.044 0.000 2.277 71 L HA 0.578 4.907 4.340 -0.017 0.000 0.284 71 L C -1.119 175.782 176.870 0.052 0.000 1.028 71 L CA -0.315 54.596 54.840 0.118 0.000 0.835 71 L CB 0.705 42.906 42.059 0.237 0.000 1.215 71 L HN 0.436 nan 8.230 nan 0.000 0.425 72 V N 5.731 125.701 119.914 0.094 0.000 2.439 72 V HA 0.624 4.734 4.120 -0.017 0.000 0.282 72 V C -0.258 176.027 176.094 0.318 0.000 1.039 72 V CA -0.564 61.825 62.300 0.147 0.000 0.913 72 V CB 1.595 33.341 31.823 -0.129 0.000 0.983 72 V HN 0.485 nan 8.190 nan 0.000 0.460 73 V N 4.592 124.749 119.914 0.405 0.000 2.686 73 V HA 0.417 4.527 4.120 -0.017 0.000 0.306 73 V C -0.404 175.961 176.094 0.452 0.000 1.065 73 V CA -1.073 61.473 62.300 0.410 0.000 0.894 73 V CB 2.328 34.283 31.823 0.221 0.000 1.004 73 V HN 0.992 nan 8.190 nan 0.000 0.424 74 N N 4.222 123.162 118.700 0.401 0.000 2.458 74 N HA 0.401 5.131 4.740 -0.017 0.000 0.270 74 N C -0.394 174.943 175.510 -0.289 0.000 1.102 74 N CA -0.221 52.867 53.050 0.063 0.000 0.967 74 N CB 2.112 40.503 38.487 -0.159 0.000 1.078 74 N HN 0.622 nan 8.380 nan 0.000 0.471 75 V N -1.382 118.338 119.914 -0.322 0.000 3.103 75 V HA 1.031 5.141 4.120 -0.017 0.000 0.318 75 V C -0.222 175.561 176.094 -0.519 0.000 1.114 75 V CA -1.137 60.745 62.300 -0.698 0.000 1.020 75 V CB 1.108 32.832 31.823 -0.165 0.000 1.085 75 V HN 1.051 nan 8.190 nan 0.000 0.446 76 A N 0.797 123.354 122.820 -0.439 0.000 2.566 76 A HA 0.700 5.010 4.320 -0.017 0.000 0.297 76 A C 0.139 177.811 177.584 0.146 0.000 1.059 76 A CA 0.119 52.081 52.037 -0.125 0.000 0.691 76 A CB 1.468 20.345 19.000 -0.206 0.000 1.282 76 A HN 1.032 nan 8.150 nan 0.000 0.401 77 S N 0.101 115.763 115.700 -0.064 0.000 2.478 77 S HA 0.048 4.508 4.470 -0.017 0.000 0.222 77 S C 0.400 174.890 174.600 -0.182 0.000 1.008 77 S CA 1.152 59.130 58.200 -0.370 0.000 0.928 77 S CB 0.069 62.588 63.200 -1.135 0.000 0.781 77 S HN 0.744 nan 8.310 nan 0.000 0.518 78 D N 1.313 121.681 120.400 -0.053 0.000 2.943 78 D HA 0.308 4.937 4.640 -0.017 0.000 0.347 78 D C -0.513 175.856 176.300 0.115 0.000 1.305 78 D CA -0.467 53.550 54.000 0.028 0.000 0.870 78 D CB 0.130 40.921 40.800 -0.014 0.000 1.081 78 D HN 0.372 nan 8.370 nan 0.000 0.492 79 C N -0.634 118.786 119.300 0.201 0.000 3.236 79 C HA 0.488 4.937 4.460 -0.017 0.000 0.312 79 C C 1.701 176.864 174.990 0.288 0.000 1.374 79 C CA -0.623 58.560 59.018 0.275 0.000 1.455 79 C CB 1.485 29.425 27.740 0.333 0.000 1.834 79 C HN 0.380 nan 8.230 nan 0.000 0.460 80 Q N -0.005 119.969 119.800 0.291 0.000 2.181 80 Q HA -0.108 4.222 4.340 -0.017 0.000 0.205 80 Q C 1.434 177.547 176.000 0.189 0.000 0.980 80 Q CA 1.944 57.875 55.803 0.212 0.000 0.862 80 Q CB -0.109 28.738 28.738 0.182 0.000 0.905 80 Q HN 0.868 nan 8.270 nan 0.000 0.429 81 L N -0.149 121.221 121.223 0.246 0.000 2.554 81 L HA -0.027 4.303 4.340 -0.017 0.000 0.226 81 L C 2.068 178.864 176.870 -0.123 0.000 1.137 81 L CA 0.339 55.231 54.840 0.087 0.000 0.863 81 L CB -0.150 42.019 42.059 0.183 0.000 0.985 81 L HN 0.210 nan 8.230 nan 0.000 0.451 82 T N -0.474 114.166 114.554 0.144 0.000 2.652 82 T HA -0.258 4.082 4.350 -0.017 0.000 0.267 82 T C 1.486 176.268 174.700 0.137 0.000 1.039 82 T CA 2.067 64.313 62.100 0.242 0.000 1.153 82 T CB -0.147 69.013 68.868 0.486 0.000 0.863 82 T HN 0.373 nan 8.240 nan 0.000 0.428 83 D N 0.911 121.419 120.400 0.180 0.000 2.097 83 D HA -0.128 4.502 4.640 -0.017 0.000 0.195 83 D C 2.383 178.701 176.300 0.030 0.000 0.989 83 D CA 1.156 55.279 54.000 0.204 0.000 0.827 83 D CB -0.089 40.852 40.800 0.236 0.000 0.966 83 D HN 0.487 nan 8.370 nan 0.000 0.456 84 R N 0.102 120.575 120.500 -0.045 0.000 2.115 84 R HA -0.036 4.294 4.340 -0.017 0.000 0.230 84 R C 1.823 178.011 176.300 -0.187 0.000 1.111 84 R CA 1.198 57.248 56.100 -0.084 0.000 0.976 84 R CB -0.525 29.726 30.300 -0.082 0.000 0.870 84 R HN 0.184 nan 8.270 nan 0.000 0.445 85 N N 0.293 118.766 118.700 -0.377 0.000 2.135 85 N HA -0.117 4.613 4.740 -0.017 0.000 0.186 85 N C 1.635 176.924 175.510 -0.369 0.000 1.027 85 N CA 1.256 53.979 53.050 -0.545 0.000 0.849 85 N CB -0.256 37.416 38.487 -1.358 0.000 1.002 85 N HN 0.249 nan 8.380 nan 0.000 0.425 86 Y N 1.704 121.796 120.300 -0.348 0.000 2.224 86 Y HA -0.054 4.486 4.550 -0.017 0.000 0.289 86 Y C 2.403 178.147 175.900 -0.260 0.000 1.146 86 Y CA 0.820 58.706 58.100 -0.357 0.000 1.182 86 Y CB -0.169 37.697 38.460 -0.991 0.000 0.983 86 Y HN 0.009 nan 8.280 nan 0.000 0.524 87 L N -1.411 119.763 121.223 -0.082 0.000 2.056 87 L HA -0.154 4.176 4.340 -0.017 0.000 0.207 87 L C 2.659 179.566 176.870 0.062 0.000 1.078 87 L CA 1.282 56.162 54.840 0.067 0.000 0.749 87 L CB -1.016 41.103 42.059 0.100 0.000 0.901 87 L HN 0.286 nan 8.230 nan 0.000 0.433 88 G N -0.015 108.782 108.800 -0.006 0.000 2.402 88 G HA2 -0.173 3.777 3.960 -0.017 0.000 0.216 88 G HA3 -0.173 3.777 3.960 -0.017 0.000 0.216 88 G C 1.616 176.528 174.900 0.020 0.000 1.162 88 G CA 0.408 45.497 45.100 -0.018 0.000 0.777 88 G HN 0.205 nan 8.290 nan 0.000 0.539 89 L N 0.156 121.384 121.223 0.007 0.000 2.083 89 L HA -0.031 4.299 4.340 -0.017 0.000 0.209 89 L C 2.787 179.802 176.870 0.242 0.000 1.083 89 L CA 1.376 56.229 54.840 0.022 0.000 0.752 89 L CB -0.347 41.602 42.059 -0.183 0.000 0.899 89 L HN 0.206 nan 8.230 nan 0.000 0.433 90 K N 0.645 121.265 120.400 0.367 0.000 2.032 90 K HA -0.237 4.073 4.320 -0.017 0.000 0.209 90 K C 1.947 178.718 176.600 0.286 0.000 1.048 90 K CA 1.732 58.266 56.287 0.412 0.000 0.927 90 K CB -0.003 32.679 32.500 0.303 0.000 0.712 90 K HN 0.326 nan 8.250 nan 0.000 0.441 91 E N 0.468 120.775 120.200 0.178 0.000 2.058 91 E HA -0.208 4.132 4.350 -0.017 0.000 0.194 91 E C 2.116 178.780 176.600 0.106 0.000 0.997 91 E CA 1.523 57.984 56.400 0.102 0.000 0.801 91 E CB -0.081 29.649 29.700 0.051 0.000 0.746 91 E HN 0.302 nan 8.360 nan 0.000 0.450 92 L N 0.069 121.401 121.223 0.180 0.000 2.027 92 L HA -0.185 4.145 4.340 -0.017 0.000 0.206 92 L C 2.744 179.872 176.870 0.431 0.000 1.074 92 L CA 1.177 56.181 54.840 0.275 0.000 0.745 92 L CB -0.632 41.583 42.059 0.260 0.000 0.898 92 L HN 0.301 nan 8.230 nan 0.000 0.433 93 H N 0.961 120.287 119.070 0.428 0.000 2.387 93 H HA -0.152 4.393 4.556 -0.018 0.000 0.299 93 H C 2.172 177.696 175.328 0.326 0.000 1.090 93 H CA 1.633 57.978 56.048 0.494 0.000 1.332 93 H CB 0.352 30.391 29.762 0.462 0.000 1.386 93 H HN 0.280 nan 8.280 nan 0.000 0.516 94 K N 0.338 120.874 120.400 0.226 0.000 2.025 94 K HA -0.143 4.166 4.320 -0.017 0.000 0.207 94 K C 2.276 178.844 176.600 -0.053 0.000 1.049 94 K CA 1.343 57.675 56.287 0.075 0.000 0.933 94 K CB -0.009 32.539 32.500 0.080 0.000 0.714 94 K HN 0.373 nan 8.250 nan 0.000 0.438 95 E N -0.386 119.713 120.200 -0.168 0.000 2.072 95 E HA -0.135 4.205 4.350 -0.017 0.000 0.190 95 E C 1.265 177.538 176.600 -0.544 0.000 0.982 95 E CA 1.117 57.239 56.400 -0.464 0.000 0.803 95 E CB 0.166 29.374 29.700 -0.821 0.000 0.755 95 E HN 0.206 nan 8.360 nan 0.000 0.453 96 F N -0.529 119.393 119.950 -0.048 0.000 2.694 96 F HA 0.303 4.817 4.527 -0.021 0.000 0.292 96 F C 1.278 177.147 175.800 0.115 0.000 1.121 96 F CA 0.263 58.231 58.000 -0.054 0.000 1.352 96 F CB 0.176 38.930 39.000 -0.410 0.000 1.107 96 F HN -0.057 nan 8.300 nan 0.000 0.597 97 G N 0.359 109.307 108.800 0.247 0.000 2.557 97 G HA2 0.445 4.394 3.960 -0.017 0.000 0.302 97 G HA3 0.445 4.394 3.960 -0.017 0.000 0.302 97 G C -1.854 173.008 174.900 -0.062 0.000 1.311 97 G CA -0.869 44.265 45.100 0.056 0.000 1.030 97 G HN -0.072 nan 8.290 nan 0.000 0.509 98 P HA 0.176 nan 4.420 nan 0.000 0.267 98 P C 1.307 178.624 177.300 0.029 0.000 1.289 98 P CA 0.098 63.180 63.100 -0.029 0.000 0.866 98 P CB 1.037 32.772 31.700 0.058 0.000 1.309 99 S N 0.171 115.828 115.700 -0.072 0.000 2.355 99 S HA -0.118 4.342 4.470 -0.017 0.000 0.222 99 S C 1.292 175.760 174.600 -0.220 0.000 1.031 99 S CA 1.336 59.392 58.200 -0.240 0.000 0.993 99 S CB -0.744 62.133 63.200 -0.538 0.000 0.859 99 S HN 0.500 nan 8.310 nan 0.000 0.453 100 H N -2.136 117.037 119.070 0.171 0.000 2.755 100 H HA 0.432 4.978 4.556 -0.018 0.000 0.273 100 H C -0.524 174.983 175.328 0.298 0.000 1.055 100 H CA -0.292 55.874 56.048 0.197 0.000 1.191 100 H CB 0.651 30.517 29.762 0.172 0.000 1.536 100 H HN 0.278 nan 8.280 nan 0.000 0.529 101 F N 0.671 120.742 119.950 0.202 0.000 2.628 101 F HA 0.587 5.104 4.527 -0.016 0.000 0.309 101 F C -1.445 174.477 175.800 0.204 0.000 1.108 101 F CA -0.766 57.349 58.000 0.192 0.000 0.971 101 F CB 2.063 41.178 39.000 0.190 0.000 1.279 101 F HN -0.200 nan 8.300 nan 0.000 0.441 102 S N 3.404 118.639 115.700 -0.775 0.000 2.536 102 S HA 0.715 5.175 4.470 -0.017 0.000 0.271 102 S C -1.748 172.351 174.600 -0.836 0.000 1.134 102 S CA -0.601 57.314 58.200 -0.476 0.000 0.897 102 S CB 1.538 64.680 63.200 -0.097 0.000 1.094 102 S HN 0.580 nan 8.310 nan 0.000 0.473 103 V N 5.044 124.710 119.914 -0.413 0.000 2.555 103 V HA 0.366 4.476 4.120 -0.017 0.000 0.286 103 V C -0.315 175.581 176.094 -0.329 0.000 1.044 103 V CA -0.060 61.956 62.300 -0.472 0.000 1.026 103 V CB 0.655 31.959 31.823 -0.866 0.000 0.981 103 V HN 0.688 nan 8.190 nan 0.000 0.480 104 L N 4.988 126.120 121.223 -0.152 0.000 2.345 104 L HA 0.708 5.038 4.340 -0.017 0.000 0.274 104 L C 0.155 177.111 176.870 0.144 0.000 0.999 104 L CA -0.421 54.477 54.840 0.097 0.000 0.849 104 L CB 1.451 43.665 42.059 0.258 0.000 1.220 104 L HN 0.696 nan 8.230 nan 0.000 0.422 105 A N 3.646 126.520 122.820 0.089 0.000 2.260 105 A HA 0.762 5.072 4.320 -0.017 0.000 0.314 105 A C -0.978 176.631 177.584 0.041 0.000 1.257 105 A CA -0.207 51.907 52.037 0.128 0.000 0.871 105 A CB 0.143 19.283 19.000 0.232 0.000 1.166 105 A HN 0.528 nan 8.150 nan 0.000 0.522 106 F N 4.071 124.202 119.950 0.303 0.000 2.325 106 F HA 0.376 4.892 4.527 -0.018 0.000 0.369 106 F C -2.230 173.605 175.800 0.058 0.000 1.095 106 F CA -2.228 55.912 58.000 0.233 0.000 1.082 106 F CB 1.723 40.861 39.000 0.230 0.000 1.289 106 F HN 0.350 nan 8.300 nan 0.000 0.462 107 P HA 0.095 nan 4.420 nan 0.000 0.269 107 P C -0.746 176.559 177.300 0.009 0.000 1.209 107 P CA -0.176 62.953 63.100 0.049 0.000 0.776 107 P CB 0.897 32.617 31.700 0.033 0.000 0.876 108 C N 3.271 122.535 119.300 -0.060 0.000 2.931 108 C HA 0.383 4.833 4.460 -0.017 0.000 0.370 108 C C 0.544 175.473 174.990 -0.103 0.000 1.071 108 C CA -0.364 58.606 59.018 -0.081 0.000 1.266 108 C CB 0.565 28.258 27.740 -0.079 0.000 1.691 108 C HN 0.585 nan 8.230 nan 0.000 0.511 109 N N 1.832 120.451 118.700 -0.135 0.000 2.251 109 N HA 0.187 4.916 4.740 -0.017 0.000 0.217 109 N C 1.022 176.397 175.510 -0.224 0.000 1.124 109 N CA 0.241 53.203 53.050 -0.148 0.000 0.843 109 N CB 0.210 38.631 38.487 -0.110 0.000 1.024 109 N HN 0.829 nan 8.380 nan 0.000 0.501 110 Q N -0.828 118.741 119.800 -0.385 0.000 2.360 110 Q HA 0.165 4.495 4.340 -0.017 0.000 0.202 110 Q C -0.748 174.741 176.000 -0.852 0.000 0.915 110 Q CA 0.365 55.785 55.803 -0.637 0.000 0.943 110 Q CB 0.394 28.634 28.738 -0.830 0.000 1.064 110 Q HN 0.277 nan 8.270 nan 0.000 0.511 111 F N 0.075 119.853 119.950 -0.286 0.000 2.434 111 F HA 0.398 4.917 4.527 -0.013 0.000 0.367 111 F C 0.884 176.325 175.800 -0.597 0.000 1.093 111 F CA -0.794 56.929 58.000 -0.462 0.000 1.085 111 F CB 1.414 39.944 39.000 -0.783 0.000 1.322 111 F HN 0.031 nan 8.300 nan 0.000 0.452 112 G N 1.492 110.302 108.800 0.017 0.000 2.203 112 G HA2 -0.349 3.601 3.960 -0.017 0.000 0.263 112 G HA3 -0.349 3.601 3.960 -0.017 0.000 0.263 112 G C 0.258 175.182 174.900 0.041 0.000 1.012 112 G CA 0.302 45.509 45.100 0.179 0.000 0.749 112 G HN 0.792 nan 8.290 nan 0.000 0.512 113 E N -1.454 118.721 120.200 -0.043 0.000 2.183 113 E HA -0.212 4.128 4.350 -0.017 0.000 0.196 113 E C 0.987 177.557 176.600 -0.050 0.000 1.364 113 E CA 0.538 56.904 56.400 -0.056 0.000 0.700 113 E CB -1.376 28.309 29.700 -0.025 0.000 1.106 113 E HN 0.499 nan 8.360 nan 0.000 0.347 114 S N 0.105 115.752 115.700 -0.089 0.000 2.577 114 S HA 0.049 4.509 4.470 -0.017 0.000 0.219 114 S C 0.550 175.096 174.600 -0.090 0.000 0.962 114 S CA -0.059 58.099 58.200 -0.071 0.000 0.921 114 S CB 0.310 63.444 63.200 -0.110 0.000 0.789 114 S HN 0.319 nan 8.310 nan 0.000 0.497 115 E N 1.786 121.926 120.200 -0.100 0.000 3.898 115 E HA 0.238 4.578 4.350 -0.017 0.000 0.219 115 E C -1.973 174.573 176.600 -0.090 0.000 1.207 115 E CA -1.850 54.486 56.400 -0.107 0.000 1.240 115 E CB 0.639 30.276 29.700 -0.104 0.000 1.239 115 E HN 0.053 nan 8.360 nan 0.000 0.422 116 P HA -0.129 nan 4.420 nan 0.000 0.219 116 P C -0.005 177.261 177.300 -0.057 0.000 1.150 116 P CA 0.606 63.671 63.100 -0.059 0.000 0.814 116 P CB 0.355 32.028 31.700 -0.044 0.000 0.787 117 R N 0.580 121.038 120.500 -0.070 0.000 2.679 117 R HA 0.293 4.623 4.340 -0.017 0.000 0.269 117 R C -2.101 174.162 176.300 -0.061 0.000 1.076 117 R CA -1.841 54.224 56.100 -0.058 0.000 1.160 117 R CB -0.935 29.328 30.300 -0.061 0.000 1.054 117 R HN 0.103 nan 8.270 nan 0.000 0.507 118 P HA 0.018 nan 4.420 nan 0.000 0.269 118 P C 0.178 177.420 177.300 -0.096 0.000 1.215 118 P CA 0.116 63.181 63.100 -0.060 0.000 0.780 118 P CB 0.588 32.271 31.700 -0.028 0.000 0.898 119 S N 1.079 116.668 115.700 -0.185 0.000 2.380 119 S HA -0.227 4.233 4.470 -0.017 0.000 0.229 119 S C 1.555 176.088 174.600 -0.111 0.000 1.043 119 S CA 1.533 59.583 58.200 -0.250 0.000 1.038 119 S CB -0.505 62.311 63.200 -0.640 0.000 0.872 119 S HN 0.519 nan 8.310 nan 0.000 0.456 120 K N 0.495 120.858 120.400 -0.063 0.000 2.057 120 K HA -0.135 4.175 4.320 -0.017 0.000 0.207 120 K C 2.269 178.864 176.600 -0.007 0.000 1.049 120 K CA 1.403 57.679 56.287 -0.019 0.000 0.931 120 K CB -0.126 32.374 32.500 0.000 0.000 0.714 120 K HN 0.215 nan 8.250 nan 0.000 0.440 121 E N 0.696 120.892 120.200 -0.008 0.000 2.152 121 E HA -0.105 4.235 4.350 -0.017 0.000 0.192 121 E C 1.712 178.338 176.600 0.042 0.000 0.983 121 E CA 0.651 57.061 56.400 0.016 0.000 0.818 121 E CB 0.086 29.790 29.700 0.006 0.000 0.758 121 E HN -0.009 nan 8.360 nan 0.000 0.467 122 V N 1.011 120.929 119.914 0.008 0.000 2.255 122 V HA -0.283 3.827 4.120 -0.017 0.000 0.247 122 V C 2.435 178.591 176.094 0.103 0.000 1.051 122 V CA 2.333 64.652 62.300 0.032 0.000 1.018 122 V CB -0.649 31.168 31.823 -0.011 0.000 0.641 122 V HN 0.419 nan 8.190 nan 0.000 0.445 123 E N 0.241 120.469 120.200 0.046 0.000 2.058 123 E HA -0.224 4.116 4.350 -0.017 0.000 0.194 123 E C 2.315 178.929 176.600 0.024 0.000 0.997 123 E CA 1.762 58.178 56.400 0.026 0.000 0.801 123 E CB -0.129 29.561 29.700 -0.017 0.000 0.746 123 E HN 0.622 nan 8.360 nan 0.000 0.450 124 S N 0.513 116.231 115.700 0.030 0.000 2.365 124 S HA -0.207 4.252 4.470 -0.017 0.000 0.225 124 S C 1.565 176.184 174.600 0.031 0.000 1.039 124 S CA 1.399 59.609 58.200 0.016 0.000 1.033 124 S CB -0.671 62.541 63.200 0.021 0.000 0.887 124 S HN 0.446 nan 8.310 nan 0.000 0.447 125 F N 2.700 122.609 119.950 -0.068 0.000 2.063 125 F HA -0.287 4.229 4.527 -0.019 0.000 0.298 125 F C 2.351 178.080 175.800 -0.118 0.000 1.109 125 F CA 1.494 59.446 58.000 -0.079 0.000 1.212 125 F CB -0.767 38.200 39.000 -0.056 0.000 0.973 125 F HN 0.182 nan 8.300 nan 0.000 0.480 126 A N 0.892 123.732 122.820 0.034 0.000 1.873 126 A HA -0.149 4.161 4.320 -0.017 0.000 0.215 126 A C 2.312 179.782 177.584 -0.191 0.000 1.186 126 A CA 1.567 53.494 52.037 -0.183 0.000 0.616 126 A CB -0.604 18.352 19.000 -0.074 0.000 0.823 126 A HN 0.432 nan 8.150 nan 0.000 0.442 127 R N -0.024 120.388 120.500 -0.147 0.000 2.075 127 R HA -0.096 4.234 4.340 -0.017 0.000 0.232 127 R C 2.230 178.433 176.300 -0.162 0.000 1.126 127 R CA 1.575 57.590 56.100 -0.143 0.000 0.963 127 R CB -0.696 29.539 30.300 -0.109 0.000 0.858 127 R HN 0.703 nan 8.270 nan 0.000 0.435 128 K N 1.184 121.473 120.400 -0.186 0.000 2.025 128 K HA -0.096 4.214 4.320 -0.017 0.000 0.207 128 K C 1.475 177.884 176.600 -0.318 0.000 1.049 128 K CA 1.743 57.906 56.287 -0.207 0.000 0.933 128 K CB -0.009 32.389 32.500 -0.170 0.000 0.714 128 K HN 0.166 nan 8.250 nan 0.000 0.438 129 N N -1.407 116.985 118.700 -0.512 0.000 2.376 129 N HA -0.053 4.677 4.740 -0.017 0.000 0.177 129 N C 0.615 175.564 175.510 -0.935 0.000 1.024 129 N CA 0.831 53.402 53.050 -0.799 0.000 0.893 129 N CB 0.228 37.989 38.487 -1.210 0.000 0.980 129 N HN 0.188 nan 8.380 nan 0.000 0.439 130 Y N -1.359 118.754 120.300 -0.311 0.000 2.432 130 Y HA 0.338 4.878 4.550 -0.017 0.000 0.252 130 Y C 1.397 177.220 175.900 -0.128 0.000 1.097 130 Y CA -0.140 57.850 58.100 -0.183 0.000 1.250 130 Y CB 0.769 39.138 38.460 -0.151 0.000 1.245 130 Y HN -0.052 nan 8.280 nan 0.000 0.522 131 G N 1.584 110.350 108.800 -0.057 0.000 2.225 131 G HA2 -0.277 3.673 3.960 -0.017 0.000 0.267 131 G HA3 -0.277 3.673 3.960 -0.017 0.000 0.267 131 G C 0.196 175.060 174.900 -0.061 0.000 1.024 131 G CA 0.287 45.351 45.100 -0.060 0.000 0.784 131 G HN 0.422 nan 8.290 nan 0.000 0.507 132 V N -2.058 117.779 119.914 -0.128 0.000 2.811 132 V HA 0.781 4.890 4.120 -0.017 0.000 0.302 132 V C 1.230 177.131 176.094 -0.321 0.000 1.063 132 V CA 0.917 63.041 62.300 -0.294 0.000 1.088 132 V CB 1.387 32.769 31.823 -0.735 0.000 0.982 132 V HN 1.013 nan 8.190 nan 0.000 0.485 133 T N -0.085 114.319 114.554 -0.249 0.000 3.040 133 T HA 0.317 4.657 4.350 -0.017 0.000 0.266 133 T C 0.266 174.875 174.700 -0.152 0.000 1.005 133 T CA -0.081 61.952 62.100 -0.112 0.000 0.906 133 T CB -0.450 68.466 68.868 0.080 0.000 1.082 133 T HN 0.853 nan 8.240 nan 0.000 0.531 134 F N 1.993 121.758 119.950 -0.308 0.000 2.410 134 F HA 0.711 5.228 4.527 -0.017 0.000 0.334 134 F C -2.679 172.955 175.800 -0.277 0.000 1.134 134 F CA -3.671 54.009 58.000 -0.534 0.000 1.227 134 F CB -0.634 37.844 39.000 -0.870 0.000 1.194 134 F HN -0.211 nan 8.300 nan 0.000 0.571 135 P HA 0.258 nan 4.420 nan 0.000 0.271 135 P C -0.641 176.466 177.300 -0.321 0.000 1.216 135 P CA 0.156 63.075 63.100 -0.300 0.000 0.771 135 P CB 0.935 32.312 31.700 -0.537 0.000 0.864 136 I N 3.641 123.996 120.570 -0.359 0.000 2.355 136 I HA 0.292 4.452 4.170 -0.017 0.000 0.288 136 I C 0.437 176.334 176.117 -0.366 0.000 0.999 136 I CA -0.732 60.444 61.300 -0.206 0.000 1.163 136 I CB 0.470 38.461 38.000 -0.016 0.000 1.316 136 I HN 0.147 nan 8.210 nan 0.000 0.454 137 F N 3.657 123.518 119.950 -0.149 0.000 2.348 137 F HA 0.308 4.824 4.527 -0.018 0.000 0.308 137 F C 1.266 177.087 175.800 0.035 0.000 1.175 137 F CA -0.270 57.669 58.000 -0.102 0.000 1.080 137 F CB 0.248 39.038 39.000 -0.350 0.000 1.341 137 F HN 0.392 nan 8.300 nan 0.000 0.518 138 H N 1.559 120.784 119.070 0.259 0.000 2.929 138 H HA 0.012 4.557 4.556 -0.017 0.000 0.358 138 H C 0.095 175.537 175.328 0.190 0.000 1.111 138 H CA 0.080 56.234 56.048 0.176 0.000 1.409 138 H CB 0.632 30.490 29.762 0.160 0.000 1.373 138 H HN 0.453 nan 8.280 nan 0.000 0.610 139 K N 3.730 124.097 120.400 -0.054 0.000 2.485 139 K HA 0.097 4.407 4.320 -0.017 0.000 0.277 139 K C -0.061 176.685 176.600 0.244 0.000 0.990 139 K CA 0.055 56.382 56.287 0.068 0.000 0.994 139 K CB 0.181 32.640 32.500 -0.070 0.000 0.906 139 K HN 0.559 nan 8.250 nan 0.000 0.488 140 I N -0.697 119.956 120.570 0.139 0.000 3.042 140 I HA 0.457 4.617 4.170 -0.017 0.000 0.310 140 I C -1.177 174.918 176.117 -0.038 0.000 1.117 140 I CA -1.283 60.065 61.300 0.080 0.000 1.003 140 I CB 2.059 40.102 38.000 0.072 0.000 1.228 140 I HN 0.384 nan 8.210 nan 0.000 0.443 141 K N 2.466 122.827 120.400 -0.065 0.000 2.143 141 K HA 0.548 4.858 4.320 -0.017 0.000 0.272 141 K C -0.101 176.400 176.600 -0.164 0.000 1.001 141 K CA -0.376 55.837 56.287 -0.124 0.000 0.915 141 K CB 2.395 34.836 32.500 -0.098 0.000 1.047 141 K HN 0.609 nan 8.250 nan 0.000 0.458 142 I N 1.700 122.144 120.570 -0.209 0.000 3.971 142 I HA 0.041 4.201 4.170 -0.017 0.000 0.303 142 I C 0.227 176.267 176.117 -0.129 0.000 1.233 142 I CA 0.046 61.222 61.300 -0.207 0.000 1.346 142 I CB 0.464 38.274 38.000 -0.318 0.000 1.273 142 I HN 0.316 nan 8.210 nan 0.000 0.448 143 L N 0.678 121.803 121.223 -0.164 0.000 2.416 143 L HA 0.677 5.007 4.340 -0.017 0.000 0.262 143 L C 0.671 177.468 176.870 -0.121 0.000 1.093 143 L CA -0.316 54.441 54.840 -0.138 0.000 0.801 143 L CB 0.612 42.551 42.059 -0.199 0.000 1.191 143 L HN 0.317 nan 8.230 nan 0.000 0.459 144 G N 0.533 109.277 108.800 -0.092 0.000 2.698 144 G HA2 -0.269 3.681 3.960 -0.017 0.000 0.225 144 G HA3 -0.269 3.681 3.960 -0.017 0.000 0.225 144 G C 0.553 175.417 174.900 -0.061 0.000 1.345 144 G CA 0.039 45.093 45.100 -0.076 0.000 0.871 144 G HN 0.928 nan 8.290 nan 0.000 0.540 145 S N -0.825 114.845 115.700 -0.050 0.000 2.400 145 S HA -0.066 4.394 4.470 -0.017 0.000 0.232 145 S C 1.484 176.060 174.600 -0.039 0.000 1.025 145 S CA 2.320 60.496 58.200 -0.039 0.000 0.993 145 S CB -0.021 63.160 63.200 -0.032 0.000 0.808 145 S HN 0.790 nan 8.310 nan 0.000 0.478 146 E N 1.717 121.889 120.200 -0.047 0.000 2.349 146 E HA 0.391 4.731 4.350 -0.017 0.000 0.201 146 E C 0.501 177.069 176.600 -0.053 0.000 1.087 146 E CA -0.177 56.196 56.400 -0.044 0.000 1.128 146 E CB -0.056 29.619 29.700 -0.042 0.000 1.188 146 E HN 0.617 nan 8.360 nan 0.000 0.445 147 G N 1.046 109.811 108.800 -0.059 0.000 2.305 147 G HA2 -0.029 3.921 3.960 -0.017 0.000 0.243 147 G HA3 -0.029 3.921 3.960 -0.017 0.000 0.243 147 G C -0.068 174.789 174.900 -0.071 0.000 1.288 147 G CA -0.367 44.691 45.100 -0.070 0.000 0.901 147 G HN 0.178 nan 8.290 nan 0.000 0.516 148 E N 3.255 123.403 120.200 -0.086 0.000 2.498 148 E HA 0.080 4.420 4.350 -0.017 0.000 0.252 148 E C -1.270 175.231 176.600 -0.166 0.000 1.025 148 E CA -1.254 55.083 56.400 -0.105 0.000 0.938 148 E CB 0.955 30.588 29.700 -0.112 0.000 0.947 148 E HN 0.181 nan 8.360 nan 0.000 0.478 149 P HA -0.228 nan 4.420 nan 0.000 0.216 149 P C 0.760 177.561 177.300 -0.831 0.000 1.153 149 P CA 2.054 64.963 63.100 -0.317 0.000 0.858 149 P CB 0.077 31.709 31.700 -0.113 0.000 0.789 150 A N -1.555 120.627 122.820 -1.064 0.000 1.908 150 A HA -0.222 4.087 4.320 -0.017 0.000 0.218 150 A C 2.138 179.429 177.584 -0.488 0.000 1.181 150 A CA 1.608 52.890 52.037 -1.257 0.000 0.627 150 A CB -1.790 16.684 19.000 -0.877 0.000 0.818 150 A HN 0.136 nan 8.150 nan 0.000 0.445 151 F N -0.150 119.516 119.950 -0.473 0.000 2.234 151 F HA -0.029 4.487 4.527 -0.019 0.000 0.296 151 F C 2.377 177.996 175.800 -0.302 0.000 1.089 151 F CA 1.056 58.833 58.000 -0.371 0.000 1.343 151 F CB 0.047 38.801 39.000 -0.410 0.000 1.040 151 F HN 0.033 nan 8.300 nan 0.000 0.498 152 R N -0.329 120.123 120.500 -0.080 0.000 2.127 152 R HA -0.210 4.120 4.340 -0.017 0.000 0.238 152 R C 2.116 178.346 176.300 -0.117 0.000 1.134 152 R CA 1.198 57.243 56.100 -0.091 0.000 0.975 152 R CB -1.711 28.546 30.300 -0.073 0.000 0.865 152 R HN 0.391 nan 8.270 nan 0.000 0.447 153 F N 1.419 121.209 119.950 -0.266 0.000 2.102 153 F HA -0.169 4.348 4.527 -0.017 0.000 0.298 153 F C 1.974 177.641 175.800 -0.222 0.000 1.105 153 F CA 1.367 59.274 58.000 -0.155 0.000 1.239 153 F CB -0.242 38.728 39.000 -0.050 0.000 0.991 153 F HN -0.112 nan 8.300 nan 0.000 0.474 154 L N -0.563 120.492 121.223 -0.280 0.000 2.042 154 L HA -0.238 4.091 4.340 -0.017 0.000 0.210 154 L C 2.332 178.844 176.870 -0.596 0.000 1.076 154 L CA 1.083 55.539 54.840 -0.640 0.000 0.749 154 L CB -1.027 40.232 42.059 -1.333 0.000 0.893 154 L HN 0.065 nan 8.230 nan 0.000 0.432 155 V N -0.368 119.258 119.914 -0.480 0.000 2.323 155 V HA -0.236 3.874 4.120 -0.017 0.000 0.244 155 V C 2.092 178.041 176.094 -0.241 0.000 1.041 155 V CA 1.812 63.937 62.300 -0.292 0.000 1.025 155 V CB -0.486 31.232 31.823 -0.175 0.000 0.656 155 V HN 0.392 nan 8.190 nan 0.000 0.451 156 D N 0.144 120.390 120.400 -0.257 0.000 2.117 156 D HA -0.115 4.514 4.640 -0.017 0.000 0.197 156 D C 2.441 178.577 176.300 -0.273 0.000 0.987 156 D CA 1.646 55.507 54.000 -0.232 0.000 0.829 156 D CB -0.272 40.404 40.800 -0.206 0.000 0.961 156 D HN 0.354 nan 8.370 nan 0.000 0.460 157 S N 0.072 115.530 115.700 -0.404 0.000 2.368 157 S HA -0.118 4.342 4.470 -0.017 0.000 0.224 157 S C 2.088 176.569 174.600 -0.199 0.000 1.029 157 S CA 1.362 59.344 58.200 -0.364 0.000 0.988 157 S CB -0.156 62.720 63.200 -0.539 0.000 0.838 157 S HN 0.401 nan 8.310 nan 0.000 0.462 158 S N 0.556 116.157 115.700 -0.166 0.000 2.501 158 S HA 0.092 4.552 4.470 -0.017 0.000 0.220 158 S C 0.548 175.047 174.600 -0.168 0.000 0.997 158 S CA 0.169 58.314 58.200 -0.092 0.000 0.919 158 S CB -0.220 62.986 63.200 0.011 0.000 0.778 158 S HN 0.270 nan 8.310 nan 0.000 0.523 159 K N 0.430 120.728 120.400 -0.171 0.000 3.088 159 K HA -0.106 4.204 4.320 -0.017 0.000 0.273 159 K C -1.002 175.471 176.600 -0.211 0.000 1.111 159 K CA 0.912 57.101 56.287 -0.162 0.000 0.803 159 K CB -1.899 30.532 32.500 -0.116 0.000 1.226 159 K HN 0.462 nan 8.250 nan 0.000 0.485 160 K N 1.259 121.502 120.400 -0.263 0.000 2.559 160 K HA 0.217 4.527 4.320 -0.017 0.000 0.249 160 K C -0.176 176.266 176.600 -0.264 0.000 0.958 160 K CA -0.355 55.733 56.287 -0.331 0.000 0.901 160 K CB 1.805 33.933 32.500 -0.619 0.000 1.124 160 K HN 0.246 nan 8.250 nan 0.000 0.437 161 E N 4.132 124.150 120.200 -0.303 0.000 2.283 161 E HA 0.230 4.570 4.350 -0.017 0.000 0.278 161 E C -2.239 173.977 176.600 -0.641 0.000 1.027 161 E CA -1.940 54.287 56.400 -0.288 0.000 0.843 161 E CB 0.849 30.444 29.700 -0.175 0.000 1.062 161 E HN 0.082 nan 8.360 nan 0.000 0.401 162 P HA -0.038 nan 4.420 nan 0.000 0.265 162 P C -0.266 176.623 177.300 -0.685 0.000 1.187 162 P CA 0.122 62.457 63.100 -1.274 0.000 0.766 162 P CB 0.533 31.854 31.700 -0.631 0.000 0.820 163 R N 1.072 121.219 120.500 -0.589 0.000 2.476 163 R HA 0.248 4.578 4.340 -0.017 0.000 0.276 163 R C -0.022 176.508 176.300 0.384 0.000 0.941 163 R CA 0.233 56.417 56.100 0.141 0.000 1.088 163 R CB 0.608 31.068 30.300 0.267 0.000 1.216 163 R HN 0.645 nan 8.270 nan 0.000 0.533 164 W N 0.498 121.580 121.300 -0.364 0.000 2.874 164 W HA 0.282 4.932 4.660 -0.017 0.000 0.403 164 W C -1.277 174.798 176.519 -0.740 0.000 1.144 164 W CA -0.609 56.508 57.345 -0.381 0.000 1.175 164 W CB 0.960 30.489 29.460 0.116 0.000 1.483 164 W HN -0.244 nan 8.180 nan 0.000 0.591 165 N N 1.417 119.531 118.700 -0.977 0.000 2.479 165 N HA 0.136 4.866 4.740 -0.017 0.000 0.257 165 N C -0.400 175.107 175.510 -0.005 0.000 1.232 165 N CA 0.947 53.628 53.050 -0.615 0.000 0.920 165 N CB 0.007 38.111 38.487 -0.638 0.000 1.105 165 N HN 0.410 nan 8.380 nan 0.000 0.444 166 F N -2.656 117.317 119.950 0.038 0.000 2.999 166 F HA -0.193 4.326 4.527 -0.013 0.000 0.291 166 F C -0.138 175.752 175.800 0.150 0.000 0.824 166 F CA -0.102 57.952 58.000 0.090 0.000 1.255 166 F CB -2.196 36.822 39.000 0.030 0.000 1.333 166 F HN 0.467 nan 8.300 nan 0.000 0.502 167 W N 1.843 123.223 121.300 0.134 0.000 2.137 167 W HA 0.489 5.146 4.660 -0.004 0.000 0.344 167 W C 0.541 177.169 176.519 0.182 0.000 1.286 167 W CA -0.020 57.410 57.345 0.142 0.000 1.240 167 W CB 0.430 29.977 29.460 0.144 0.000 1.141 167 W HN -0.105 nan 8.180 nan 0.000 0.579 168 K N 2.070 122.596 120.400 0.211 0.000 2.464 168 K HA 0.476 4.786 4.320 -0.017 0.000 0.253 168 K C -1.830 174.792 176.600 0.036 0.000 0.933 168 K CA -1.083 55.341 56.287 0.230 0.000 0.801 168 K CB 2.297 34.940 32.500 0.238 0.000 1.271 168 K HN 0.281 nan 8.250 nan 0.000 0.430 169 Y N 1.425 121.890 120.300 0.275 0.000 2.373 169 Y HA 0.336 4.879 4.550 -0.012 0.000 0.336 169 Y C -0.822 175.155 175.900 0.128 0.000 0.979 169 Y CA -1.067 57.115 58.100 0.137 0.000 1.080 169 Y CB 1.608 39.998 38.460 -0.117 0.000 1.190 169 Y HN 0.365 nan 8.280 nan 0.000 0.446 170 L N 4.700 126.087 121.223 0.274 0.000 2.276 170 L HA 0.686 5.015 4.340 -0.017 0.000 0.286 170 L C -1.070 175.866 176.870 0.110 0.000 1.061 170 L CA -0.477 54.513 54.840 0.249 0.000 0.807 170 L CB 0.870 43.120 42.059 0.319 0.000 1.177 170 L HN 0.450 nan 8.230 nan 0.000 0.429 171 V N 5.713 125.676 119.914 0.081 0.000 2.448 171 V HA 0.431 4.541 4.120 -0.017 0.000 0.295 171 V C -0.074 176.094 176.094 0.122 0.000 1.025 171 V CA -0.923 61.384 62.300 0.012 0.000 0.859 171 V CB 1.556 33.269 31.823 -0.184 0.000 0.988 171 V HN 0.949 nan 8.190 nan 0.000 0.431 172 N N 6.381 125.150 118.700 0.115 0.000 2.327 172 N HA 0.306 5.036 4.740 -0.017 0.000 0.257 172 N C -2.136 173.544 175.510 0.283 0.000 1.281 172 N CA -1.870 51.283 53.050 0.172 0.000 0.942 172 N CB 0.012 38.571 38.487 0.120 0.000 1.199 172 N HN 0.173 nan 8.380 nan 0.000 0.532 173 P HA -0.068 nan 4.420 nan 0.000 0.222 173 P C 0.222 177.744 177.300 0.369 0.000 1.147 173 P CA 1.334 64.636 63.100 0.338 0.000 0.790 173 P CB 0.112 31.936 31.700 0.206 0.000 0.780 174 E N -1.547 118.810 120.200 0.261 0.000 2.489 174 E HA 0.164 4.504 4.350 -0.017 0.000 0.193 174 E C 1.047 177.762 176.600 0.190 0.000 1.057 174 E CA 0.417 56.946 56.400 0.215 0.000 0.866 174 E CB -0.310 29.471 29.700 0.135 0.000 0.916 174 E HN 0.160 nan 8.360 nan 0.000 0.500 175 G N 1.931 110.803 108.800 0.119 0.000 2.136 175 G HA2 -0.224 3.726 3.960 -0.017 0.000 0.242 175 G HA3 -0.224 3.726 3.960 -0.017 0.000 0.242 175 G C 0.073 174.965 174.900 -0.013 0.000 0.989 175 G CA -0.089 44.865 45.100 -0.244 0.000 0.682 175 G HN 0.110 nan 8.290 nan 0.000 0.522 176 Q N 0.050 119.895 119.800 0.076 0.000 2.230 176 Q HA 0.562 4.892 4.340 -0.017 0.000 0.253 176 Q C 0.444 176.489 176.000 0.075 0.000 0.919 176 Q CA -0.712 55.171 55.803 0.133 0.000 0.908 176 Q CB 2.145 30.942 28.738 0.098 0.000 1.245 176 Q HN 0.245 nan 8.270 nan 0.000 0.437 177 V N 2.992 122.942 119.914 0.060 0.000 2.470 177 V HA 0.025 4.135 4.120 -0.017 0.000 0.276 177 V C 1.313 177.414 176.094 0.012 0.000 1.040 177 V CA 0.075 62.385 62.300 0.016 0.000 1.008 177 V CB 0.639 32.454 31.823 -0.013 0.000 0.990 177 V HN 0.753 nan 8.190 nan 0.000 0.477 178 V N 1.854 121.773 119.914 0.008 0.000 3.635 178 V HA 0.482 4.592 4.120 -0.017 0.000 0.266 178 V C 0.428 176.461 176.094 -0.101 0.000 1.316 178 V CA 0.445 62.731 62.300 -0.024 0.000 1.060 178 V CB -0.081 31.739 31.823 -0.005 0.000 0.820 178 V HN 0.733 nan 8.190 nan 0.000 0.447 179 K N 0.319 120.624 120.400 -0.158 0.000 2.556 179 K HA 0.627 4.937 4.320 -0.017 0.000 0.274 179 K C -1.685 174.634 176.600 -0.469 0.000 0.966 179 K CA -0.652 55.355 56.287 -0.467 0.000 0.865 179 K CB 2.606 34.625 32.500 -0.802 0.000 1.444 179 K HN 0.307 nan 8.250 nan 0.000 0.433 180 F N -0.905 118.585 119.950 -0.766 0.000 2.613 180 F HA 0.794 5.313 4.527 -0.014 0.000 0.314 180 F C -1.696 173.649 175.800 -0.759 0.000 1.075 180 F CA -0.788 56.833 58.000 -0.631 0.000 0.945 180 F CB 1.347 40.092 39.000 -0.425 0.000 1.310 180 F HN 0.296 nan 8.300 nan 0.000 0.467 181 W N 1.881 123.053 121.300 -0.214 0.000 3.022 181 W HA 0.515 5.162 4.660 -0.021 0.000 0.335 181 W C -0.529 175.771 176.519 -0.364 0.000 1.133 181 W CA -0.948 56.208 57.345 -0.316 0.000 1.219 181 W CB 2.398 31.698 29.460 -0.267 0.000 1.409 181 W HN 0.516 nan 8.180 nan 0.000 0.507 182 R N 1.546 121.848 120.500 -0.330 0.000 2.707 182 R HA 0.117 4.447 4.340 -0.017 0.000 0.270 182 R C -1.402 174.591 176.300 -0.512 0.000 1.083 182 R CA -1.077 54.479 56.100 -0.907 0.000 1.182 182 R CB 0.216 30.089 30.300 -0.711 0.000 1.084 182 R HN 0.045 nan 8.270 nan 0.000 0.528 183 P HA -0.125 nan 4.420 nan 0.000 0.221 183 P C 0.109 177.344 177.300 -0.108 0.000 1.145 183 P CA 1.147 64.154 63.100 -0.156 0.000 0.795 183 P CB 0.285 32.010 31.700 0.042 0.000 0.775 184 E N -0.433 119.682 120.200 -0.141 0.000 2.418 184 E HA -0.065 4.274 4.350 -0.017 0.000 0.197 184 E C 0.342 176.889 176.600 -0.087 0.000 1.026 184 E CA 0.551 56.896 56.400 -0.092 0.000 0.862 184 E CB -0.526 29.123 29.700 -0.085 0.000 0.799 184 E HN 0.496 nan 8.360 nan 0.000 0.518 185 E N 1.957 122.098 120.200 -0.099 0.000 2.283 185 E HA 0.195 4.535 4.350 -0.017 0.000 0.278 185 E C -2.122 174.398 176.600 -0.133 0.000 1.027 185 E CA -1.841 54.510 56.400 -0.083 0.000 0.843 185 E CB 0.672 30.367 29.700 -0.007 0.000 1.062 185 E HN 0.048 nan 8.360 nan 0.000 0.401 186 P HA 0.221 nan 4.420 nan 0.000 0.283 186 P C 0.567 177.748 177.300 -0.197 0.000 1.271 186 P CA -0.431 62.584 63.100 -0.141 0.000 0.841 186 P CB 1.128 32.771 31.700 -0.094 0.000 1.122 187 I N 0.396 120.857 120.570 -0.182 0.000 2.248 187 I HA -0.295 3.865 4.170 -0.017 0.000 0.248 187 I C 2.306 178.324 176.117 -0.164 0.000 1.107 187 I CA 1.579 62.763 61.300 -0.194 0.000 1.373 187 I CB -0.736 37.189 38.000 -0.124 0.000 1.055 187 I HN 0.449 nan 8.210 nan 0.000 0.418 188 E N 1.121 121.255 120.200 -0.111 0.000 2.233 188 E HA -0.225 4.115 4.350 -0.017 0.000 0.199 188 E C 2.004 178.557 176.600 -0.079 0.000 1.004 188 E CA 2.047 58.400 56.400 -0.077 0.000 0.819 188 E CB -0.764 28.904 29.700 -0.053 0.000 0.738 188 E HN 0.609 nan 8.360 nan 0.000 0.478 189 V N -2.486 117.364 119.914 -0.108 0.000 3.621 189 V HA 0.203 4.313 4.120 -0.017 0.000 0.285 189 V C 1.877 177.910 176.094 -0.102 0.000 1.346 189 V CA 0.022 62.288 62.300 -0.057 0.000 1.104 189 V CB -0.358 31.470 31.823 0.009 0.000 0.913 189 V HN 0.083 nan 8.190 nan 0.000 0.432 190 I N -0.021 120.329 120.570 -0.366 0.000 2.810 190 I HA 0.154 4.314 4.170 -0.017 0.000 0.262 190 I C 2.645 178.533 176.117 -0.381 0.000 1.131 190 I CA 0.700 61.575 61.300 -0.709 0.000 1.453 190 I CB -0.249 37.060 38.000 -1.152 0.000 1.161 190 I HN 0.160 nan 8.210 nan 0.000 0.444 191 R N 1.703 122.055 120.500 -0.247 0.000 2.103 191 R HA -0.164 4.166 4.340 -0.017 0.000 0.242 191 R C -0.638 175.579 176.300 -0.138 0.000 1.142 191 R CA 1.960 57.973 56.100 -0.144 0.000 0.960 191 R CB -1.026 29.275 30.300 0.001 0.000 0.858 191 R HN 0.221 nan 8.270 nan 0.000 0.439 192 P HA -0.034 nan 4.420 nan 0.000 0.219 192 P C -0.044 177.220 177.300 -0.060 0.000 1.150 192 P CA 1.330 64.403 63.100 -0.045 0.000 0.814 192 P CB 0.052 31.746 31.700 -0.011 0.000 0.787 193 D N -0.653 119.733 120.400 -0.024 0.000 2.117 193 D HA -0.094 4.536 4.640 -0.017 0.000 0.198 193 D C 1.937 178.194 176.300 -0.072 0.000 0.982 193 D CA 0.838 54.858 54.000 0.032 0.000 0.828 193 D CB -0.724 40.226 40.800 0.251 0.000 0.967 193 D HN 0.142 nan 8.370 nan 0.000 0.464 194 I N 1.229 121.658 120.570 -0.234 0.000 2.113 194 I HA -0.295 3.864 4.170 -0.017 0.000 0.238 194 I C 2.514 178.258 176.117 -0.622 0.000 1.070 194 I CA 1.151 62.146 61.300 -0.508 0.000 1.332 194 I CB -0.456 36.969 38.000 -0.959 0.000 1.044 194 I HN -0.014 nan 8.210 nan 0.000 0.402 195 A N 0.953 123.353 122.820 -0.701 0.000 1.903 195 A HA -0.318 3.992 4.320 -0.017 0.000 0.219 195 A C 2.538 180.043 177.584 -0.130 0.000 1.191 195 A CA 2.564 54.398 52.037 -0.338 0.000 0.638 195 A CB -1.101 17.894 19.000 -0.009 0.000 0.823 195 A HN 0.508 nan 8.150 nan 0.000 0.451 196 A N -0.444 122.317 122.820 -0.099 0.000 1.865 196 A HA -0.113 4.197 4.320 -0.017 0.000 0.217 196 A C 2.207 179.772 177.584 -0.032 0.000 1.191 196 A CA 1.683 53.695 52.037 -0.042 0.000 0.623 196 A CB -0.703 18.281 19.000 -0.028 0.000 0.826 196 A HN 0.507 nan 8.150 nan 0.000 0.444 197 L N -0.477 120.723 121.223 -0.039 0.000 2.093 197 L HA -0.145 4.185 4.340 -0.017 0.000 0.208 197 L C 2.506 179.385 176.870 0.015 0.000 1.085 197 L CA 0.972 55.815 54.840 0.006 0.000 0.755 197 L CB -0.533 41.550 42.059 0.041 0.000 0.904 197 L HN 0.270 nan 8.230 nan 0.000 0.435 198 V N -0.375 119.525 119.914 -0.022 0.000 2.358 198 V HA -0.248 3.862 4.120 -0.017 0.000 0.246 198 V C 2.646 178.747 176.094 0.012 0.000 1.047 198 V CA 1.533 63.852 62.300 0.032 0.000 1.035 198 V CB -0.621 31.222 31.823 0.035 0.000 0.658 198 V HN 0.429 nan 8.190 nan 0.000 0.452 199 R N -0.078 120.426 120.500 0.006 0.000 2.080 199 R HA -0.256 4.074 4.340 -0.017 0.000 0.236 199 R C 2.470 178.759 176.300 -0.018 0.000 1.137 199 R CA 2.200 58.302 56.100 0.004 0.000 0.943 199 R CB -0.283 30.024 30.300 0.012 0.000 0.846 199 R HN 0.453 nan 8.270 nan 0.000 0.431 200 Q N 0.315 120.109 119.800 -0.010 0.000 2.124 200 Q HA -0.098 4.231 4.340 -0.017 0.000 0.202 200 Q C 1.936 177.924 176.000 -0.020 0.000 0.977 200 Q CA 1.687 57.485 55.803 -0.008 0.000 0.850 200 Q CB -0.283 28.459 28.738 0.007 0.000 0.901 200 Q HN 0.235 nan 8.270 nan 0.000 0.429 201 V N 0.283 120.181 119.914 -0.027 0.000 2.287 201 V HA -0.277 3.833 4.120 -0.017 0.000 0.248 201 V C 2.237 178.232 176.094 -0.165 0.000 1.053 201 V CA 1.988 64.253 62.300 -0.059 0.000 1.027 201 V CB -0.511 31.291 31.823 -0.036 0.000 0.646 201 V HN 0.381 nan 8.190 nan 0.000 0.447 202 I N -0.737 119.695 120.570 -0.229 0.000 2.252 202 I HA -0.219 3.941 4.170 -0.017 0.000 0.245 202 I C 2.260 178.315 176.117 -0.102 0.000 1.102 202 I CA 1.597 62.743 61.300 -0.256 0.000 1.385 202 I CB -0.281 37.604 38.000 -0.191 0.000 1.064 202 I HN 0.213 nan 8.210 nan 0.000 0.414 203 I N 0.812 121.347 120.570 -0.058 0.000 2.163 203 I HA -0.343 3.817 4.170 -0.017 0.000 0.243 203 I C 2.660 178.766 176.117 -0.019 0.000 1.085 203 I CA 1.545 62.830 61.300 -0.025 0.000 1.347 203 I CB -0.351 37.642 38.000 -0.012 0.000 1.044 203 I HN 0.211 nan 8.210 nan 0.000 0.408 204 K N 1.282 121.670 120.400 -0.020 0.000 2.057 204 K HA -0.203 4.107 4.320 -0.017 0.000 0.207 204 K C 2.123 178.721 176.600 -0.003 0.000 1.049 204 K CA 1.413 57.697 56.287 -0.005 0.000 0.931 204 K CB 0.030 32.532 32.500 0.004 0.000 0.714 204 K HN 0.182 nan 8.250 nan 0.000 0.440 205 K N 0.597 120.986 120.400 -0.017 0.000 2.097 205 K HA -0.136 4.174 4.320 -0.017 0.000 0.205 205 K C 2.175 178.782 176.600 0.011 0.000 1.050 205 K CA 1.338 57.627 56.287 0.002 0.000 0.938 205 K CB -0.015 32.487 32.500 0.002 0.000 0.718 205 K HN 0.143 nan 8.250 nan 0.000 0.442 206 K N 1.131 121.532 120.400 0.002 0.000 2.025 206 K HA -0.140 4.170 4.320 -0.017 0.000 0.207 206 K C 2.041 178.647 176.600 0.011 0.000 1.049 206 K CA 1.415 57.708 56.287 0.010 0.000 0.933 206 K CB 0.079 32.583 32.500 0.006 0.000 0.714 206 K HN 0.160 nan 8.250 nan 0.000 0.438 207 E N 0.548 120.752 120.200 0.007 0.000 2.047 207 E HA -0.107 4.233 4.350 -0.017 0.000 0.191 207 E C 0.048 176.655 176.600 0.012 0.000 0.987 207 E CA 0.842 57.247 56.400 0.009 0.000 0.799 207 E CB 0.074 29.779 29.700 0.007 0.000 0.752 207 E HN 0.256 nan 8.360 nan 0.000 0.449 208 D N -0.248 120.160 120.400 0.013 0.000 2.354 208 D HA 0.198 4.828 4.640 -0.017 0.000 0.247 208 D C 0.198 176.508 176.300 0.017 0.000 1.138 208 D CA -0.231 53.778 54.000 0.016 0.000 0.958 208 D CB 0.856 41.667 40.800 0.018 0.000 1.144 208 D HN -0.085 nan 8.370 nan 0.000 0.458 209 L N 0.000 121.233 121.223 0.017 0.000 2.949 209 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 209 L CA 0.000 54.850 54.840 0.017 0.000 0.813 209 L CB 0.000 42.068 42.059 0.015 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502