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 3aae_1_E DATA FIRST_RESID 7 DATA SEQUENCE RVSDEEKVRI AAKFITHAPP GEFNEVFNDV RLLLNNDNLL REGAAHAFAQ DATA SEQUENCE YNMDQFTPVK IEGYDDQVLI TEHGDLGNGR FLDPRNKISF KFDHLRKEAS DATA SEQUENCE DPQPEDTESA LKQWRDACDS ALRAYVKDHY PNGFCTVYGK SIDGQQTIIA DATA SEQUENCE CIESHQFQPK NFWNGRWRSE WKFTITPPTA QVAAVLKIQV HYYEDGNVQL DATA SEQUENCE VSHKDIQDSV QVSSDVQTAK EFIKIIENAE NEYQTAISEN YQTMSDTTFK DATA SEQUENCE ALRRQLPVTR TKIDWNKILS 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.290 176.300 -0.017 0.000 0.893 7 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 7 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 8 V N 2.555 122.457 119.914 -0.020 0.000 2.638 8 V HA 0.688 4.808 4.120 0.000 0.000 0.306 8 V C -0.833 175.244 176.094 -0.029 0.000 1.052 8 V CA -0.045 62.239 62.300 -0.026 0.000 0.885 8 V CB 1.847 33.652 31.823 -0.031 0.000 0.999 8 V HN 0.592 nan 8.190 nan 0.000 0.424 9 S N 3.523 119.205 115.700 -0.030 0.000 2.552 9 S HA 0.053 4.523 4.470 0.000 0.000 0.289 9 S C 0.660 175.239 174.600 -0.034 0.000 1.304 9 S CA 0.402 58.584 58.200 -0.029 0.000 1.063 9 S CB 0.759 63.942 63.200 -0.029 0.000 0.848 9 S HN 0.847 nan 8.310 nan 0.000 0.499 10 D N 1.168 121.551 120.400 -0.029 0.000 2.265 10 D HA -0.111 4.529 4.640 0.000 0.000 0.208 10 D C 1.698 177.976 176.300 -0.036 0.000 0.977 10 D CA 1.262 55.244 54.000 -0.030 0.000 0.871 10 D CB -0.165 40.622 40.800 -0.022 0.000 0.925 10 D HN 0.883 nan 8.370 nan 0.000 0.485 11 E N 0.485 120.664 120.200 -0.035 0.000 2.107 11 E HA -0.198 4.152 4.350 0.000 0.000 0.191 11 E C 1.766 178.334 176.600 -0.055 0.000 0.982 11 E CA 0.801 57.177 56.400 -0.040 0.000 0.809 11 E CB 0.194 29.873 29.700 -0.034 0.000 0.756 11 E HN 0.172 nan 8.360 nan 0.000 0.459 12 E N 0.998 121.164 120.200 -0.058 0.000 2.072 12 E HA -0.152 4.198 4.350 0.000 0.000 0.191 12 E C 1.963 178.504 176.600 -0.098 0.000 0.985 12 E CA 1.335 57.690 56.400 -0.075 0.000 0.801 12 E CB 0.066 29.727 29.700 -0.065 0.000 0.750 12 E HN 0.087 nan 8.360 nan 0.000 0.452 13 K N -0.089 120.260 120.400 -0.085 0.000 2.074 13 K HA -0.148 4.173 4.320 0.000 0.000 0.209 13 K C 2.171 178.700 176.600 -0.119 0.000 1.048 13 K CA 1.415 57.643 56.287 -0.099 0.000 0.926 13 K CB -0.374 32.086 32.500 -0.067 0.000 0.713 13 K HN 0.124 nan 8.250 nan 0.000 0.444 14 V N 1.514 121.373 119.914 -0.093 0.000 2.548 14 V HA -0.194 3.926 4.120 0.000 0.000 0.249 14 V C 2.413 178.432 176.094 -0.124 0.000 1.055 14 V CA 1.355 63.601 62.300 -0.090 0.000 1.065 14 V CB -0.349 31.444 31.823 -0.050 0.000 0.681 14 V HN 0.284 nan 8.190 nan 0.000 0.462 15 R N -0.184 120.240 120.500 -0.127 0.000 2.083 15 R HA -0.169 4.171 4.340 0.000 0.000 0.237 15 R C 2.194 178.356 176.300 -0.229 0.000 1.137 15 R CA 2.416 58.429 56.100 -0.145 0.000 0.951 15 R CB -0.411 29.816 30.300 -0.122 0.000 0.851 15 R HN 0.554 nan 8.270 nan 0.000 0.434 16 I N 0.589 120.979 120.570 -0.299 0.000 2.252 16 I HA -0.224 3.946 4.170 0.000 0.000 0.245 16 I C 2.594 178.299 176.117 -0.687 0.000 1.102 16 I CA 1.219 62.197 61.300 -0.537 0.000 1.385 16 I CB -0.363 37.316 38.000 -0.536 0.000 1.064 16 I HN 0.276 nan 8.210 nan 0.000 0.414 17 A N 0.716 123.295 122.820 -0.403 0.000 1.933 17 A HA -0.176 4.145 4.320 0.000 0.000 0.218 17 A C 2.516 179.986 177.584 -0.190 0.000 1.175 17 A CA 1.917 53.804 52.037 -0.249 0.000 0.628 17 A CB -0.757 18.162 19.000 -0.135 0.000 0.814 17 A HN 0.441 nan 8.150 nan 0.000 0.444 18 A N -0.291 122.411 122.820 -0.197 0.000 1.873 18 A HA -0.125 4.196 4.320 0.000 0.000 0.215 18 A C 2.123 179.622 177.584 -0.141 0.000 1.186 18 A CA 1.878 53.822 52.037 -0.156 0.000 0.616 18 A CB -0.502 18.426 19.000 -0.120 0.000 0.823 18 A HN 0.529 nan 8.150 nan 0.000 0.442 19 K N -1.287 118.981 120.400 -0.220 0.000 2.020 19 K HA -0.206 4.114 4.320 0.000 0.000 0.212 19 K C 1.728 178.202 176.600 -0.210 0.000 1.050 19 K CA 1.995 58.110 56.287 -0.286 0.000 0.929 19 K CB -0.378 31.900 32.500 -0.370 0.000 0.714 19 K HN 0.337 nan 8.250 nan 0.000 0.443 20 F N 1.261 121.085 119.950 -0.210 0.000 2.095 20 F HA -0.179 4.348 4.527 0.000 0.000 0.298 20 F C 2.207 177.951 175.800 -0.094 0.000 1.104 20 F CA 0.951 58.862 58.000 -0.149 0.000 1.232 20 F CB -0.840 38.085 39.000 -0.125 0.000 0.987 20 F HN 0.039 nan 8.300 nan 0.000 0.475 21 I N -0.130 120.489 120.570 0.081 0.000 2.179 21 I HA -0.305 3.866 4.170 0.000 0.000 0.242 21 I C 2.394 178.589 176.117 0.129 0.000 1.088 21 I CA 1.895 63.186 61.300 -0.016 0.000 1.357 21 I CB -1.085 36.846 38.000 -0.115 0.000 1.051 21 I HN 0.172 nan 8.210 nan 0.000 0.409 22 T N -2.359 112.312 114.554 0.196 0.000 2.849 22 T HA -0.237 4.113 4.350 0.000 0.000 0.270 22 T C 1.447 176.478 174.700 0.552 0.000 1.066 22 T CA 1.429 63.765 62.100 0.394 0.000 1.130 22 T CB -0.723 68.320 68.868 0.292 0.000 0.864 22 T HN 0.514 nan 8.240 nan 0.000 0.481 23 H N 0.885 120.077 119.070 0.205 0.000 2.529 23 H HA 0.587 5.143 4.556 0.000 0.000 0.277 23 H C 1.031 176.445 175.328 0.143 0.000 1.004 23 H CA -0.547 55.595 56.048 0.157 0.000 1.167 23 H CB 0.103 29.933 29.762 0.113 0.000 1.445 23 H HN 0.449 nan 8.280 nan 0.000 0.554 24 A N 3.384 126.390 122.820 0.310 0.000 2.524 24 A HA 0.106 4.427 4.320 0.000 0.000 0.250 24 A C -1.884 175.859 177.584 0.266 0.000 1.078 24 A CA -1.082 51.066 52.037 0.186 0.000 0.761 24 A CB -0.029 18.998 19.000 0.046 0.000 1.012 24 A HN 0.151 nan 8.150 nan 0.000 0.500 25 P HA 0.131 nan 4.420 nan 0.000 0.269 25 P C -2.683 174.745 177.300 0.214 0.000 1.217 25 P CA -1.104 62.046 63.100 0.084 0.000 0.783 25 P CB -0.578 31.054 31.700 -0.114 0.000 0.898 26 P HA 0.017 nan 4.420 nan 0.000 0.262 26 P C 0.968 178.319 177.300 0.084 0.000 1.182 26 P CA 1.430 64.719 63.100 0.315 0.000 0.761 26 P CB -0.319 31.651 31.700 0.451 0.000 0.795 27 G N 2.650 111.295 108.800 -0.259 0.000 2.198 27 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 27 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 27 G C 0.264 174.901 174.900 -0.438 0.000 1.025 27 G CA -0.020 44.430 45.100 -1.084 0.000 0.769 27 G HN 0.634 nan 8.290 nan 0.000 0.507 28 E N -1.711 118.427 120.200 -0.102 0.000 3.067 28 E HA 0.244 4.594 4.350 0.000 0.000 0.188 28 E C 1.111 177.714 176.600 0.005 0.000 0.964 28 E CA -0.602 55.774 56.400 -0.040 0.000 1.286 28 E CB 0.194 29.875 29.700 -0.032 0.000 1.051 28 E HN 0.332 nan 8.360 nan 0.000 0.465 29 F N 2.030 121.916 119.950 -0.107 0.000 2.084 29 F HA -0.183 4.344 4.527 0.000 0.000 0.296 29 F C 1.675 177.439 175.800 -0.061 0.000 1.111 29 F CA 1.797 59.682 58.000 -0.192 0.000 1.224 29 F CB 0.104 38.907 39.000 -0.328 0.000 0.991 29 F HN 0.007 nan 8.300 nan 0.000 0.471 30 N N 0.943 119.717 118.700 0.124 0.000 2.018 30 N HA -0.228 4.512 4.740 0.000 0.000 0.196 30 N C 1.630 177.158 175.510 0.030 0.000 1.043 30 N CA 2.092 55.204 53.050 0.104 0.000 0.856 30 N CB -0.832 37.725 38.487 0.118 0.000 1.042 30 N HN 0.355 nan 8.380 nan 0.000 0.423 31 E N 0.249 120.443 120.200 -0.010 0.000 2.097 31 E HA -0.101 4.249 4.350 0.000 0.000 0.196 31 E C 2.089 178.638 176.600 -0.086 0.000 1.000 31 E CA 0.739 57.118 56.400 -0.034 0.000 0.804 31 E CB -0.391 29.288 29.700 -0.035 0.000 0.740 31 E HN 0.105 nan 8.360 nan 0.000 0.454 32 V N 0.575 120.406 119.914 -0.138 0.000 2.307 32 V HA -0.225 3.895 4.120 0.000 0.000 0.245 32 V C 1.939 177.921 176.094 -0.186 0.000 1.045 32 V CA 1.782 63.976 62.300 -0.178 0.000 1.024 32 V CB -0.530 31.174 31.823 -0.199 0.000 0.651 32 V HN 0.246 nan 8.190 nan 0.000 0.449 33 F N 1.909 121.605 119.950 -0.423 0.000 2.065 33 F HA -0.260 4.267 4.527 0.000 0.000 0.298 33 F C 2.145 177.853 175.800 -0.152 0.000 1.112 33 F CA 2.403 60.189 58.000 -0.357 0.000 1.212 33 F CB -0.735 37.972 39.000 -0.490 0.000 0.975 33 F HN 0.218 nan 8.300 nan 0.000 0.476 34 N N 0.141 118.715 118.700 -0.211 0.000 2.061 34 N HA -0.245 4.496 4.740 0.000 0.000 0.193 34 N C 1.458 176.821 175.510 -0.244 0.000 1.030 34 N CA 1.576 54.477 53.050 -0.248 0.000 0.856 34 N CB -0.329 38.125 38.487 -0.055 0.000 1.023 34 N HN 0.304 nan 8.380 nan 0.000 0.424 35 D N 0.306 120.602 120.400 -0.174 0.000 2.106 35 D HA -0.123 4.517 4.640 0.000 0.000 0.191 35 D C 2.056 178.266 176.300 -0.150 0.000 0.997 35 D CA 0.848 54.763 54.000 -0.142 0.000 0.834 35 D CB -0.540 40.182 40.800 -0.130 0.000 0.956 35 D HN 0.048 nan 8.370 nan 0.000 0.448 36 V N 0.939 120.747 119.914 -0.176 0.000 2.407 36 V HA -0.206 3.914 4.120 0.000 0.000 0.248 36 V C 2.560 178.545 176.094 -0.181 0.000 1.055 36 V CA 1.501 63.731 62.300 -0.115 0.000 1.049 36 V CB -0.412 31.365 31.823 -0.077 0.000 0.662 36 V HN 0.171 nan 8.190 nan 0.000 0.455 37 R N -0.132 120.156 120.500 -0.353 0.000 2.070 37 R HA -0.150 4.190 4.340 0.000 0.000 0.233 37 R C 2.378 178.567 176.300 -0.186 0.000 1.137 37 R CA 1.868 57.764 56.100 -0.340 0.000 0.945 37 R CB -0.449 29.514 30.300 -0.562 0.000 0.845 37 R HN 0.445 nan 8.270 nan 0.000 0.430 38 L N 0.940 122.061 121.223 -0.170 0.000 2.127 38 L HA -0.175 4.165 4.340 0.000 0.000 0.211 38 L C 2.274 179.101 176.870 -0.072 0.000 1.089 38 L CA 1.060 55.838 54.840 -0.103 0.000 0.757 38 L CB -0.037 41.967 42.059 -0.092 0.000 0.899 38 L HN 0.304 nan 8.230 nan 0.000 0.434 39 L N -1.813 119.368 121.223 -0.070 0.000 2.102 39 L HA -0.176 4.164 4.340 0.000 0.000 0.202 39 L C 2.313 179.164 176.870 -0.031 0.000 1.076 39 L CA 0.489 55.307 54.840 -0.037 0.000 0.761 39 L CB -0.382 41.670 42.059 -0.011 0.000 0.921 39 L HN 0.226 nan 8.230 nan 0.000 0.444 40 L N 0.527 121.725 121.223 -0.043 0.000 2.056 40 L HA -0.120 4.220 4.340 0.000 0.000 0.207 40 L C 0.864 177.713 176.870 -0.036 0.000 1.078 40 L CA 1.311 56.127 54.840 -0.040 0.000 0.749 40 L CB -0.500 41.529 42.059 -0.050 0.000 0.901 40 L HN 0.461 nan 8.230 nan 0.000 0.433 41 N N 1.004 119.678 118.700 -0.043 0.000 2.726 41 N HA -0.255 4.486 4.740 0.000 0.000 0.253 41 N C -0.749 174.748 175.510 -0.022 0.000 1.059 41 N CA 0.873 53.903 53.050 -0.033 0.000 0.701 41 N CB -1.595 36.876 38.487 -0.027 0.000 0.899 41 N HN 0.612 nan 8.380 nan 0.000 0.548 42 N N 0.459 119.148 118.700 -0.018 0.000 3.211 42 N HA 0.113 4.853 4.740 0.000 0.000 0.183 42 N C -0.474 175.042 175.510 0.012 0.000 1.447 42 N CA -0.266 52.782 53.050 -0.004 0.000 0.840 42 N CB 0.193 38.676 38.487 -0.006 0.000 1.611 42 N HN 0.131 nan 8.380 nan 0.000 0.610 43 D N -0.034 120.376 120.400 0.017 0.000 2.315 43 D HA -0.101 4.539 4.640 0.000 0.000 0.211 43 D C 1.362 177.698 176.300 0.060 0.000 0.977 43 D CA 0.967 54.993 54.000 0.044 0.000 0.894 43 D CB 0.360 41.185 40.800 0.042 0.000 0.910 43 D HN 0.421 nan 8.370 nan 0.000 0.490 44 N N -0.234 118.492 118.700 0.042 0.000 2.135 44 N HA 0.002 4.742 4.740 0.000 0.000 0.186 44 N C 1.808 177.348 175.510 0.050 0.000 1.027 44 N CA 0.354 53.430 53.050 0.044 0.000 0.849 44 N CB -0.261 38.243 38.487 0.028 0.000 1.002 44 N HN 0.208 nan 8.380 nan 0.000 0.425 45 L N 0.064 121.309 121.223 0.038 0.000 2.093 45 L HA -0.130 4.210 4.340 0.000 0.000 0.208 45 L C 2.079 178.985 176.870 0.060 0.000 1.085 45 L CA 0.538 55.398 54.840 0.034 0.000 0.755 45 L CB -0.261 41.804 42.059 0.010 0.000 0.904 45 L HN 0.158 nan 8.230 nan 0.000 0.435 46 L N 0.057 121.330 121.223 0.083 0.000 1.970 46 L HA -0.270 4.070 4.340 0.000 0.000 0.212 46 L C 2.748 179.762 176.870 0.240 0.000 1.071 46 L CA 1.841 56.773 54.840 0.153 0.000 0.751 46 L CB -0.484 41.684 42.059 0.180 0.000 0.889 46 L HN 0.113 nan 8.230 nan 0.000 0.432 47 R N -1.018 119.612 120.500 0.216 0.000 2.159 47 R HA -0.172 4.168 4.340 0.000 0.000 0.237 47 R C 1.966 178.384 176.300 0.197 0.000 1.131 47 R CA 1.594 57.830 56.100 0.226 0.000 0.982 47 R CB 0.014 30.397 30.300 0.139 0.000 0.868 47 R HN 0.545 nan 8.270 nan 0.000 0.453 48 E N -1.615 118.668 120.200 0.139 0.000 2.034 48 E HA 0.013 4.363 4.350 0.000 0.000 0.192 48 E C 1.701 178.362 176.600 0.102 0.000 0.963 48 E CA 0.760 57.223 56.400 0.105 0.000 0.831 48 E CB -0.228 29.511 29.700 0.064 0.000 0.801 48 E HN 0.407 nan 8.360 nan 0.000 0.463 49 G N -0.078 108.762 108.800 0.067 0.000 2.776 49 G HA2 -0.027 3.934 3.960 0.000 0.000 0.209 49 G HA3 -0.027 3.934 3.960 0.000 0.000 0.209 49 G C 0.973 175.889 174.900 0.027 0.000 1.145 49 G CA 0.734 45.853 45.100 0.033 0.000 0.791 49 G HN 0.286 nan 8.290 nan 0.000 0.530 50 A N -0.524 122.333 122.820 0.060 0.000 2.508 50 A HA 0.718 5.038 4.320 0.000 0.000 0.250 50 A C 2.242 179.795 177.584 -0.052 0.000 1.208 50 A CA 1.123 53.122 52.037 -0.063 0.000 0.960 50 A CB 0.039 18.952 19.000 -0.145 0.000 1.099 50 A HN 0.428 nan 8.150 nan 0.000 0.542 51 A N -0.138 122.860 122.820 0.296 0.000 1.948 51 A HA -0.241 4.079 4.320 0.000 0.000 0.220 51 A C 1.875 179.664 177.584 0.342 0.000 1.177 51 A CA 2.219 54.559 52.037 0.505 0.000 0.636 51 A CB -0.848 18.351 19.000 0.331 0.000 0.815 51 A HN 0.715 nan 8.150 nan 0.000 0.449 52 H N -0.258 118.873 119.070 0.100 0.000 2.387 52 H HA 0.028 4.584 4.556 0.000 0.000 0.299 52 H C 2.172 177.499 175.328 -0.001 0.000 1.090 52 H CA 1.760 57.833 56.048 0.041 0.000 1.332 52 H CB -0.161 29.609 29.762 0.013 0.000 1.386 52 H HN 0.427 nan 8.280 nan 0.000 0.516 53 A N -0.206 122.584 122.820 -0.051 0.000 1.898 53 A HA -0.076 4.245 4.320 0.000 0.000 0.216 53 A C 2.073 179.610 177.584 -0.078 0.000 1.181 53 A CA 1.278 53.240 52.037 -0.125 0.000 0.620 53 A CB -0.973 17.899 19.000 -0.213 0.000 0.819 53 A HN 0.423 nan 8.150 nan 0.000 0.442 54 F N 0.561 120.580 119.950 0.115 0.000 2.095 54 F HA -0.166 4.361 4.527 0.000 0.000 0.298 54 F C 2.820 178.564 175.800 -0.092 0.000 1.104 54 F CA 1.167 59.230 58.000 0.105 0.000 1.232 54 F CB -0.918 38.141 39.000 0.099 0.000 0.987 54 F HN 0.251 nan 8.300 nan 0.000 0.475 55 A N -0.538 122.187 122.820 -0.157 0.000 1.873 55 A HA -0.231 4.089 4.320 0.000 0.000 0.215 55 A C 2.233 179.660 177.584 -0.260 0.000 1.186 55 A CA 1.627 53.226 52.037 -0.730 0.000 0.616 55 A CB -0.984 17.608 19.000 -0.680 0.000 0.823 55 A HN 0.459 nan 8.150 nan 0.000 0.442 56 Q N -1.728 117.960 119.800 -0.187 0.000 2.096 56 Q HA -0.255 4.086 4.340 0.000 0.000 0.204 56 Q C 1.946 177.959 176.000 0.022 0.000 0.982 56 Q CA 2.183 57.919 55.803 -0.112 0.000 0.850 56 Q CB -0.325 28.323 28.738 -0.149 0.000 0.901 56 Q HN 0.796 nan 8.270 nan 0.000 0.422 57 Y N 1.142 121.434 120.300 -0.013 0.000 2.097 57 Y HA -0.270 4.281 4.550 0.000 0.000 0.282 57 Y C 1.699 177.619 175.900 0.033 0.000 1.152 57 Y CA 2.406 60.538 58.100 0.055 0.000 1.136 57 Y CB -0.349 38.206 38.460 0.159 0.000 0.975 57 Y HN 0.256 nan 8.280 nan 0.000 0.498 58 N N -0.429 118.385 118.700 0.191 0.000 2.166 58 N HA -0.202 4.538 4.740 0.000 0.000 0.186 58 N C 1.744 177.269 175.510 0.025 0.000 1.019 58 N CA 1.880 55.003 53.050 0.121 0.000 0.856 58 N CB -0.191 38.459 38.487 0.271 0.000 0.993 58 N HN 0.412 nan 8.380 nan 0.000 0.426 59 M N -0.011 119.606 119.600 0.028 0.000 2.200 59 M HA -0.105 4.375 4.480 0.000 0.000 0.265 59 M C 1.389 177.759 176.300 0.117 0.000 1.066 59 M CA 1.051 56.390 55.300 0.064 0.000 1.127 59 M CB -0.065 32.572 32.600 0.061 0.000 1.379 59 M HN 0.149 nan 8.290 nan 0.000 0.420 60 D N 0.104 120.499 120.400 -0.008 0.000 2.144 60 D HA -0.129 4.511 4.640 0.000 0.000 0.200 60 D C 1.792 177.980 176.300 -0.187 0.000 0.978 60 D CA 1.106 55.048 54.000 -0.096 0.000 0.833 60 D CB 0.177 40.894 40.800 -0.138 0.000 0.961 60 D HN 0.335 nan 8.370 nan 0.000 0.470 61 Q N -0.410 119.276 119.800 -0.192 0.000 2.319 61 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 61 Q C -0.036 176.015 176.000 0.086 0.000 0.896 61 Q CA -0.218 55.468 55.803 -0.195 0.000 0.942 61 Q CB 0.410 28.914 28.738 -0.389 0.000 1.083 61 Q HN 0.220 nan 8.270 nan 0.000 0.510 62 F N 0.834 120.766 119.950 -0.030 0.000 3.039 62 F HA -0.202 4.325 4.527 0.000 0.000 0.287 62 F C -0.153 175.686 175.800 0.066 0.000 0.956 62 F CA 0.579 58.602 58.000 0.038 0.000 0.971 62 F CB -2.817 36.241 39.000 0.096 0.000 0.943 62 F HN -0.196 nan 8.300 nan 0.000 0.766 63 T N 2.938 117.603 114.554 0.186 0.000 2.792 63 T HA 0.232 4.582 4.350 0.000 0.000 0.286 63 T C -1.716 173.048 174.700 0.106 0.000 0.970 63 T CA -0.742 61.457 62.100 0.165 0.000 1.187 63 T CB 0.755 69.706 68.868 0.139 0.000 0.915 63 T HN 0.065 nan 8.240 nan 0.000 0.529 64 P HA 0.374 nan 4.420 nan 0.000 0.275 64 P C -0.720 176.566 177.300 -0.023 0.000 1.228 64 P CA -0.425 62.691 63.100 0.027 0.000 0.786 64 P CB 1.035 32.786 31.700 0.086 0.000 0.927 65 V N 2.325 122.152 119.914 -0.144 0.000 2.777 65 V HA 0.343 4.463 4.120 0.000 0.000 0.306 65 V C -0.611 175.361 176.094 -0.204 0.000 1.112 65 V CA -1.026 61.222 62.300 -0.087 0.000 0.917 65 V CB 2.304 34.165 31.823 0.063 0.000 1.018 65 V HN 0.400 nan 8.190 nan 0.000 0.426 66 K N 5.564 125.876 120.400 -0.146 0.000 2.322 66 K HA 0.559 4.879 4.320 0.000 0.000 0.283 66 K C -0.815 175.696 176.600 -0.148 0.000 1.042 66 K CA 0.116 56.313 56.287 -0.150 0.000 0.958 66 K CB 0.676 33.125 32.500 -0.085 0.000 0.984 66 K HN 0.629 nan 8.250 nan 0.000 0.473 67 I N 3.103 123.580 120.570 -0.155 0.000 2.377 67 I HA 0.184 4.354 4.170 0.000 0.000 0.293 67 I C 0.357 176.499 176.117 0.041 0.000 0.987 67 I CA -0.878 60.358 61.300 -0.107 0.000 1.185 67 I CB 1.731 39.605 38.000 -0.211 0.000 1.341 67 I HN 0.626 nan 8.210 nan 0.000 0.455 68 E N 4.360 124.580 120.200 0.033 0.000 2.417 68 E HA 0.129 4.479 4.350 0.000 0.000 0.261 68 E C 1.006 177.571 176.600 -0.057 0.000 1.000 68 E CA 0.921 57.321 56.400 0.000 0.000 0.919 68 E CB 0.454 30.149 29.700 -0.008 0.000 0.955 68 E HN 0.917 nan 8.360 nan 0.000 0.455 69 G N 3.625 112.357 108.800 -0.113 0.000 2.184 69 G HA2 -0.294 3.666 3.960 0.000 0.000 0.264 69 G HA3 -0.294 3.666 3.960 0.000 0.000 0.264 69 G C -0.610 174.063 174.900 -0.378 0.000 0.975 69 G CA 0.382 45.330 45.100 -0.253 0.000 0.642 69 G HN 0.511 nan 8.290 nan 0.000 0.536 70 Y N 1.523 121.793 120.300 -0.049 0.000 2.409 70 Y HA 0.543 5.093 4.550 0.000 0.000 0.343 70 Y C -0.234 175.632 175.900 -0.057 0.000 0.973 70 Y CA -1.197 56.872 58.100 -0.052 0.000 1.064 70 Y CB 1.782 40.200 38.460 -0.071 0.000 1.207 70 Y HN 0.254 nan 8.280 nan 0.000 0.452 71 D N 1.857 122.341 120.400 0.139 0.000 2.629 71 D HA 0.328 4.968 4.640 0.000 0.000 0.250 71 D C -1.001 175.341 176.300 0.069 0.000 1.126 71 D CA -0.463 53.580 54.000 0.073 0.000 0.852 71 D CB 2.796 43.626 40.800 0.050 0.000 1.335 71 D HN 0.367 nan 8.370 nan 0.000 0.518 72 D N 0.563 120.988 120.400 0.042 0.000 2.658 72 D HA 0.202 4.842 4.640 0.000 0.000 0.243 72 D C 0.380 176.618 176.300 -0.104 0.000 1.159 72 D CA -0.380 53.623 54.000 0.005 0.000 1.084 72 D CB 1.018 41.870 40.800 0.086 0.000 1.227 72 D HN 0.340 nan 8.370 nan 0.000 0.636 73 Q N -0.075 119.562 119.800 -0.271 0.000 2.535 73 Q HA 0.393 4.733 4.340 0.000 0.000 0.228 73 Q C -0.530 175.286 176.000 -0.308 0.000 1.062 73 Q CA -0.171 55.380 55.803 -0.421 0.000 0.967 73 Q CB 1.299 29.518 28.738 -0.866 0.000 1.273 73 Q HN 0.138 nan 8.270 nan 0.000 0.554 74 V N 0.997 120.743 119.914 -0.281 0.000 2.962 74 V HA 0.481 4.601 4.120 0.000 0.000 0.313 74 V C -1.382 174.635 176.094 -0.128 0.000 1.099 74 V CA -0.859 61.340 62.300 -0.168 0.000 0.971 74 V CB 1.925 33.672 31.823 -0.127 0.000 1.028 74 V HN 0.572 nan 8.190 nan 0.000 0.430 75 L N 5.359 126.543 121.223 -0.066 0.000 2.307 75 L HA 0.514 4.855 4.340 0.000 0.000 0.282 75 L C -0.406 176.419 176.870 -0.075 0.000 1.051 75 L CA -0.752 54.054 54.840 -0.057 0.000 0.804 75 L CB 1.438 43.455 42.059 -0.070 0.000 1.197 75 L HN 0.420 nan 8.230 nan 0.000 0.431 76 I N 2.929 123.382 120.570 -0.196 0.000 2.329 76 I HA 0.141 4.311 4.170 0.000 0.000 0.295 76 I C 0.737 176.763 176.117 -0.151 0.000 1.109 76 I CA 0.298 61.363 61.300 -0.392 0.000 1.297 76 I CB 0.051 37.581 38.000 -0.784 0.000 1.433 76 I HN 0.682 nan 8.210 nan 0.000 0.509 77 T N 1.763 116.299 114.554 -0.029 0.000 2.905 77 T HA 0.402 4.752 4.350 0.000 0.000 0.283 77 T C 0.999 175.700 174.700 0.001 0.000 1.031 77 T CA -0.709 61.360 62.100 -0.051 0.000 1.002 77 T CB 1.763 70.512 68.868 -0.198 0.000 1.200 77 T HN 0.605 nan 8.240 nan 0.000 0.560 78 E N -0.421 119.658 120.200 -0.201 0.000 2.347 78 E HA -0.125 4.226 4.350 0.000 0.000 0.196 78 E C 1.130 177.519 176.600 -0.351 0.000 1.008 78 E CA 0.866 57.125 56.400 -0.235 0.000 0.852 78 E CB -0.587 28.946 29.700 -0.279 0.000 0.783 78 E HN 0.873 nan 8.360 nan 0.000 0.505 79 H N -0.067 118.808 119.070 -0.325 0.000 2.548 79 H HA 0.173 4.730 4.556 0.000 0.000 0.268 79 H C 1.883 176.770 175.328 -0.736 0.000 0.975 79 H CA 0.541 56.196 56.048 -0.655 0.000 1.195 79 H CB 0.610 29.725 29.762 -1.078 0.000 1.397 79 H HN 0.319 nan 8.280 nan 0.000 0.572 80 G N -0.411 108.227 108.800 -0.271 0.000 3.126 80 G HA2 -0.094 3.866 3.960 0.000 0.000 0.224 80 G HA3 -0.094 3.866 3.960 0.000 0.000 0.224 80 G C -0.063 174.762 174.900 -0.126 0.000 1.142 80 G CA -0.261 44.891 45.100 0.088 0.000 0.759 80 G HN 0.172 nan 8.290 nan 0.000 0.550 81 D N 0.707 120.926 120.400 -0.301 0.000 2.401 81 D HA 0.173 4.813 4.640 0.000 0.000 0.254 81 D C 0.935 176.955 176.300 -0.466 0.000 1.192 81 D CA 0.010 53.578 54.000 -0.720 0.000 0.885 81 D CB 0.839 41.406 40.800 -0.389 0.000 1.147 81 D HN 0.058 nan 8.370 nan 0.000 0.478 82 L N 3.253 124.162 121.223 -0.524 0.000 3.014 82 L HA 0.368 4.708 4.340 0.000 0.000 0.263 82 L C 1.406 178.145 176.870 -0.218 0.000 1.207 82 L CA -0.190 54.476 54.840 -0.290 0.000 1.017 82 L CB -0.197 41.714 42.059 -0.247 0.000 1.360 82 L HN 0.684 nan 8.230 nan 0.000 0.560 83 G N 0.998 109.661 108.800 -0.228 0.000 2.601 83 G HA2 -0.356 3.604 3.960 0.000 0.000 0.252 83 G HA3 -0.356 3.604 3.960 0.000 0.000 0.252 83 G C 0.518 175.341 174.900 -0.128 0.000 1.294 83 G CA -0.048 44.971 45.100 -0.135 0.000 0.912 83 G HN 0.408 nan 8.290 nan 0.000 0.574 84 N N -0.995 117.670 118.700 -0.058 0.000 3.721 84 N HA -0.279 4.461 4.740 0.000 0.000 0.208 84 N C 1.639 177.153 175.510 0.008 0.000 0.203 84 N CA 4.010 57.043 53.050 -0.028 0.000 2.712 84 N CB -1.411 37.050 38.487 -0.043 0.000 1.282 84 N HN 2.729 nan 8.380 nan 0.000 0.366 85 G N 0.475 109.267 108.800 -0.012 0.000 3.977 85 G HA2 0.144 4.104 3.960 0.000 0.000 0.224 85 G HA3 0.144 4.104 3.960 0.000 0.000 0.224 85 G C -0.550 174.390 174.900 0.066 0.000 0.978 85 G CA -0.236 44.918 45.100 0.091 0.000 1.222 85 G HN 0.460 nan 8.290 nan 0.000 0.696 86 R N -0.348 120.065 120.500 -0.145 0.000 2.670 86 R HA 0.787 5.127 4.340 0.000 0.000 0.289 86 R C -1.326 174.639 176.300 -0.557 0.000 0.965 86 R CA -0.672 55.297 56.100 -0.219 0.000 0.899 86 R CB 1.751 31.948 30.300 -0.171 0.000 1.173 86 R HN 0.072 nan 8.270 nan 0.000 0.456 87 F N 1.399 120.948 119.950 -0.669 0.000 2.576 87 F HA 0.379 4.906 4.527 0.000 0.000 0.313 87 F C -0.411 174.973 175.800 -0.693 0.000 1.078 87 F CA -1.204 56.380 58.000 -0.694 0.000 0.921 87 F CB 1.717 40.255 39.000 -0.769 0.000 1.232 87 F HN 0.218 nan 8.300 nan 0.000 0.459 88 L N 2.657 123.850 121.223 -0.049 0.000 2.312 88 L HA 0.458 4.798 4.340 0.000 0.000 0.281 88 L C -0.569 176.448 176.870 0.245 0.000 1.070 88 L CA -0.062 54.831 54.840 0.088 0.000 0.805 88 L CB 0.942 43.075 42.059 0.124 0.000 1.174 88 L HN 0.520 nan 8.230 nan 0.000 0.434 89 D N 6.516 127.049 120.400 0.223 0.000 2.477 89 D HA 0.327 4.967 4.640 0.000 0.000 0.239 89 D C -1.976 174.325 176.300 0.001 0.000 1.102 89 D CA -1.991 52.080 54.000 0.118 0.000 0.901 89 D CB 1.544 42.382 40.800 0.064 0.000 1.026 89 D HN 0.411 nan 8.370 nan 0.000 0.515 90 P HA -0.122 nan 4.420 nan 0.000 0.222 90 P C 1.425 178.693 177.300 -0.054 0.000 1.147 90 P CA 0.473 63.546 63.100 -0.046 0.000 0.790 90 P CB 0.577 32.216 31.700 -0.103 0.000 0.780 91 R N 0.368 120.819 120.500 -0.082 0.000 2.066 91 R HA -0.026 4.314 4.340 0.000 0.000 0.232 91 R C 1.781 178.048 176.300 -0.056 0.000 1.131 91 R CA 1.337 57.400 56.100 -0.061 0.000 0.955 91 R CB -0.300 29.962 30.300 -0.063 0.000 0.851 91 R HN 0.108 nan 8.270 nan 0.000 0.432 92 N N 0.894 119.531 118.700 -0.104 0.000 2.412 92 N HA -0.026 4.714 4.740 0.000 0.000 0.184 92 N C -0.450 175.016 175.510 -0.073 0.000 1.101 92 N CA 0.361 53.332 53.050 -0.131 0.000 0.881 92 N CB 0.441 38.689 38.487 -0.398 0.000 0.969 92 N HN 0.110 nan 8.380 nan 0.000 0.459 93 K N 0.724 121.100 120.400 -0.040 0.000 3.257 93 K HA -0.168 4.152 4.320 0.000 0.000 0.270 93 K C -0.450 176.153 176.600 0.005 0.000 0.984 93 K CA 0.429 56.715 56.287 -0.002 0.000 0.739 93 K CB -1.854 30.654 32.500 0.014 0.000 1.351 93 K HN 0.486 nan 8.250 nan 0.000 0.463 94 I N -4.383 116.186 120.570 -0.002 0.000 2.828 94 I HA 0.621 4.791 4.170 0.000 0.000 0.302 94 I C -0.189 175.992 176.117 0.107 0.000 1.101 94 I CA -0.926 60.396 61.300 0.036 0.000 1.031 94 I CB 2.455 40.445 38.000 -0.015 0.000 1.231 94 I HN -0.016 nan 8.210 nan 0.000 0.427 95 S N 3.339 119.107 115.700 0.112 0.000 2.608 95 S HA 0.884 5.354 4.470 0.000 0.000 0.291 95 S C -0.846 173.881 174.600 0.211 0.000 1.146 95 S CA -0.462 57.788 58.200 0.085 0.000 1.043 95 S CB 0.915 64.125 63.200 0.017 0.000 1.037 95 S HN 0.671 nan 8.310 nan 0.000 0.520 96 F N 0.726 120.722 119.950 0.076 0.000 2.654 96 F HA 0.620 5.147 4.527 0.000 0.000 0.308 96 F C -0.864 175.026 175.800 0.150 0.000 1.108 96 F CA -1.176 56.883 58.000 0.100 0.000 0.957 96 F CB 1.077 40.133 39.000 0.093 0.000 1.309 96 F HN 0.466 nan 8.300 nan 0.000 0.446 97 K N 1.557 122.135 120.400 0.297 0.000 2.098 97 K HA 0.575 4.895 4.320 0.000 0.000 0.261 97 K C -2.095 174.750 176.600 0.408 0.000 0.987 97 K CA -0.620 55.803 56.287 0.228 0.000 0.916 97 K CB 1.345 33.929 32.500 0.140 0.000 1.039 97 K HN 0.732 nan 8.250 nan 0.000 0.455 98 F N 2.118 122.123 119.950 0.091 0.000 2.557 98 F HA 0.190 4.717 4.527 0.000 0.000 0.316 98 F C -0.923 174.777 175.800 -0.166 0.000 1.141 98 F CA -1.053 56.942 58.000 -0.008 0.000 0.922 98 F CB 1.528 40.473 39.000 -0.092 0.000 1.194 98 F HN 0.414 nan 8.300 nan 0.000 0.443 99 D N 4.404 124.382 120.400 -0.703 0.000 2.359 99 D HA 0.151 4.791 4.640 0.000 0.000 0.230 99 D C 1.041 176.841 176.300 -0.835 0.000 1.118 99 D CA 0.130 53.789 54.000 -0.570 0.000 0.844 99 D CB 0.522 41.096 40.800 -0.377 0.000 1.059 99 D HN 0.606 nan 8.370 nan 0.000 0.493 100 H N 3.105 121.984 119.070 -0.320 0.000 2.491 100 H HA -0.053 4.503 4.556 0.000 0.000 0.290 100 H C 1.542 176.691 175.328 -0.298 0.000 1.050 100 H CA 0.671 56.620 56.048 -0.165 0.000 1.309 100 H CB 0.639 30.460 29.762 0.099 0.000 1.392 100 H HN 0.387 nan 8.280 nan 0.000 0.554 101 L N 0.363 121.415 121.223 -0.286 0.000 2.209 101 L HA -0.026 4.314 4.340 0.000 0.000 0.207 101 L C 2.006 178.708 176.870 -0.281 0.000 1.094 101 L CA 1.053 55.676 54.840 -0.361 0.000 0.790 101 L CB 0.184 41.935 42.059 -0.513 0.000 0.932 101 L HN 0.187 nan 8.230 nan 0.000 0.447 102 R N -1.207 119.115 120.500 -0.295 0.000 2.577 102 R HA 0.204 4.544 4.340 0.000 0.000 0.344 102 R C -0.363 175.780 176.300 -0.260 0.000 1.037 102 R CA -0.369 55.595 56.100 -0.226 0.000 1.102 102 R CB 0.218 30.410 30.300 -0.179 0.000 1.313 102 R HN -0.073 nan 8.270 nan 0.000 0.561 103 K N 1.436 121.600 120.400 -0.393 0.000 3.077 103 K HA -0.170 4.150 4.320 0.000 0.000 0.264 103 K C -0.957 175.428 176.600 -0.357 0.000 1.008 103 K CA 1.045 57.111 56.287 -0.369 0.000 0.740 103 K CB -1.500 30.971 32.500 -0.049 0.000 1.273 103 K HN 0.586 nan 8.250 nan 0.000 0.477 104 E N -0.047 119.810 120.200 -0.572 0.000 2.158 104 E HA 0.480 4.830 4.350 0.000 0.000 0.271 104 E C -0.500 175.986 176.600 -0.190 0.000 0.911 104 E CA -0.473 55.757 56.400 -0.284 0.000 0.767 104 E CB 1.688 31.263 29.700 -0.208 0.000 1.120 104 E HN 0.325 nan 8.360 nan 0.000 0.405 105 A N 2.672 125.505 122.820 0.023 0.000 2.322 105 A HA 0.388 4.708 4.320 0.000 0.000 0.327 105 A C -0.013 177.634 177.584 0.104 0.000 1.394 105 A CA -0.565 51.574 52.037 0.170 0.000 0.921 105 A CB 0.178 19.191 19.000 0.022 0.000 1.153 105 A HN 0.514 nan 8.150 nan 0.000 0.523 106 S N 1.401 117.191 115.700 0.149 0.000 2.621 106 S HA 0.677 5.147 4.470 0.000 0.000 0.302 106 S C -0.302 174.398 174.600 0.168 0.000 1.093 106 S CA -0.183 58.084 58.200 0.111 0.000 1.017 106 S CB 1.416 64.652 63.200 0.061 0.000 1.077 106 S HN 0.835 nan 8.310 nan 0.000 0.517 107 D N 0.739 121.216 120.400 0.128 0.000 2.823 107 D HA -0.070 4.570 4.640 0.000 0.000 0.248 107 D C -2.718 173.686 176.300 0.172 0.000 1.076 107 D CA -0.094 53.984 54.000 0.131 0.000 0.760 107 D CB -0.860 40.009 40.800 0.115 0.000 1.065 107 D HN 0.474 nan 8.370 nan 0.000 0.432 108 P HA 0.188 nan 4.420 nan 0.000 0.266 108 P C -0.468 176.931 177.300 0.164 0.000 1.215 108 P CA 0.388 63.612 63.100 0.206 0.000 0.763 108 P CB 0.819 32.673 31.700 0.256 0.000 0.806 109 Q N 5.150 125.042 119.800 0.153 0.000 2.337 109 Q HA 0.401 4.741 4.340 0.000 0.000 0.264 109 Q C -2.611 173.444 176.000 0.092 0.000 1.007 109 Q CA -2.351 53.517 55.803 0.108 0.000 0.727 109 Q CB 1.297 30.087 28.738 0.087 0.000 1.256 109 Q HN 0.244 nan 8.270 nan 0.000 0.467 110 P HA -0.067 nan 4.420 nan 0.000 0.261 110 P C -0.946 176.384 177.300 0.051 0.000 1.165 110 P CA 0.441 63.582 63.100 0.069 0.000 0.759 110 P CB 0.575 32.314 31.700 0.065 0.000 0.772 111 E N 1.899 122.125 120.200 0.043 0.000 2.317 111 E HA 0.343 4.693 4.350 0.000 0.000 0.270 111 E C -1.564 175.054 176.600 0.030 0.000 0.885 111 E CA -0.714 55.706 56.400 0.034 0.000 0.760 111 E CB 1.104 30.823 29.700 0.033 0.000 1.227 111 E HN 0.145 nan 8.360 nan 0.000 0.434 112 D N 1.927 122.342 120.400 0.026 0.000 2.317 112 D HA 0.262 4.902 4.640 0.000 0.000 0.234 112 D C -0.964 175.352 176.300 0.027 0.000 1.112 112 D CA -0.259 53.756 54.000 0.025 0.000 0.840 112 D CB 0.847 41.660 40.800 0.022 0.000 1.078 112 D HN 0.413 nan 8.370 nan 0.000 0.486 113 T N 0.814 115.386 114.554 0.031 0.000 2.856 113 T HA 0.298 4.648 4.350 0.000 0.000 0.292 113 T C 0.368 175.090 174.700 0.036 0.000 0.980 113 T CA -1.037 61.086 62.100 0.037 0.000 1.091 113 T CB 0.806 69.699 68.868 0.042 0.000 0.936 113 T HN 0.432 nan 8.240 nan 0.000 0.503 114 E N 2.144 122.367 120.200 0.037 0.000 2.175 114 E HA 0.101 4.451 4.350 0.000 0.000 0.247 114 E C 0.350 176.976 176.600 0.043 0.000 1.259 114 E CA -0.311 56.110 56.400 0.035 0.000 0.969 114 E CB -0.163 29.556 29.700 0.032 0.000 1.051 114 E HN 0.475 nan 8.360 nan 0.000 0.448 115 S N 2.812 118.537 115.700 0.041 0.000 2.693 115 S HA -0.133 4.337 4.470 0.000 0.000 0.243 115 S C 1.645 176.279 174.600 0.058 0.000 0.973 115 S CA 0.515 58.744 58.200 0.047 0.000 0.969 115 S CB -0.168 63.055 63.200 0.039 0.000 0.771 115 S HN 0.714 nan 8.310 nan 0.000 0.542 116 A N 1.293 124.145 122.820 0.053 0.000 1.883 116 A HA -0.011 4.309 4.320 0.000 0.000 0.217 116 A C 1.856 179.490 177.584 0.083 0.000 1.186 116 A CA 1.191 53.261 52.037 0.055 0.000 0.624 116 A CB -0.291 18.730 19.000 0.035 0.000 0.822 116 A HN 0.539 nan 8.150 nan 0.000 0.444 117 L N -1.610 119.666 121.223 0.089 0.000 2.638 117 L HA 0.069 4.409 4.340 0.000 0.000 0.232 117 L C 2.149 179.125 176.870 0.176 0.000 1.099 117 L CA 0.268 55.190 54.840 0.136 0.000 0.883 117 L CB -0.087 42.024 42.059 0.087 0.000 1.136 117 L HN 0.456 nan 8.230 nan 0.000 0.492 118 K N 0.790 121.261 120.400 0.119 0.000 2.090 118 K HA -0.353 3.967 4.320 0.000 0.000 0.218 118 K C 1.899 178.559 176.600 0.100 0.000 1.055 118 K CA 2.206 58.549 56.287 0.094 0.000 0.941 118 K CB -0.073 32.465 32.500 0.064 0.000 0.722 118 K HN 0.364 nan 8.250 nan 0.000 0.458 119 Q N -1.003 118.861 119.800 0.107 0.000 2.079 119 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 119 Q C 1.994 178.011 176.000 0.028 0.000 0.974 119 Q CA 1.842 57.671 55.803 0.043 0.000 0.840 119 Q CB -0.163 28.579 28.738 0.007 0.000 0.898 119 Q HN 0.468 nan 8.270 nan 0.000 0.430 120 W N 0.679 121.967 121.300 -0.019 0.000 2.358 120 W HA -0.124 4.536 4.660 0.000 0.000 0.303 120 W C 2.533 179.042 176.519 -0.018 0.000 1.208 120 W CA 1.056 58.382 57.345 -0.031 0.000 1.274 120 W CB -0.224 29.229 29.460 -0.012 0.000 1.138 120 W HN 0.129 nan 8.180 nan 0.000 0.515 121 R N 0.539 121.189 120.500 0.251 0.000 2.081 121 R HA -0.172 4.168 4.340 0.000 0.000 0.235 121 R C 1.508 177.859 176.300 0.085 0.000 1.131 121 R CA 2.052 58.247 56.100 0.158 0.000 0.960 121 R CB -0.620 29.755 30.300 0.125 0.000 0.856 121 R HN 0.119 nan 8.270 nan 0.000 0.436 122 D N 0.062 120.494 120.400 0.053 0.000 2.117 122 D HA -0.113 4.527 4.640 0.000 0.000 0.198 122 D C 1.643 177.937 176.300 -0.009 0.000 0.982 122 D CA 1.430 55.438 54.000 0.014 0.000 0.828 122 D CB -0.210 40.591 40.800 0.000 0.000 0.967 122 D HN 0.317 nan 8.370 nan 0.000 0.464 123 A N 0.052 122.849 122.820 -0.038 0.000 2.015 123 A HA -0.115 4.205 4.320 0.000 0.000 0.219 123 A C 2.414 179.965 177.584 -0.055 0.000 1.163 123 A CA 0.856 52.842 52.037 -0.084 0.000 0.646 123 A CB -0.614 18.274 19.000 -0.187 0.000 0.806 123 A HN 0.306 nan 8.150 nan 0.000 0.448 124 C N -1.243 118.058 119.300 0.001 0.000 2.675 124 C HA -0.019 4.441 4.460 0.000 0.000 0.285 124 C C 2.429 177.446 174.990 0.046 0.000 1.282 124 C CA 1.016 60.056 59.018 0.037 0.000 1.708 124 C CB -1.034 26.776 27.740 0.116 0.000 2.134 124 C HN 0.744 nan 8.230 nan 0.000 0.494 125 D N 0.601 121.031 120.400 0.051 0.000 2.244 125 D HA -0.183 4.457 4.640 0.000 0.000 0.197 125 D C 2.209 178.529 176.300 0.033 0.000 1.006 125 D CA 1.937 55.959 54.000 0.036 0.000 0.888 125 D CB -0.143 40.665 40.800 0.013 0.000 0.912 125 D HN 0.427 nan 8.370 nan 0.000 0.452 126 S N -1.535 114.177 115.700 0.019 0.000 2.357 126 S HA 0.027 4.497 4.470 0.000 0.000 0.221 126 S C 1.974 176.589 174.600 0.025 0.000 1.031 126 S CA 1.259 59.467 58.200 0.013 0.000 0.982 126 S CB -0.368 62.827 63.200 -0.009 0.000 0.853 126 S HN 0.366 nan 8.310 nan 0.000 0.458 127 A N 0.682 123.513 122.820 0.017 0.000 2.016 127 A HA 0.192 4.512 4.320 0.000 0.000 0.217 127 A C 2.045 179.678 177.584 0.081 0.000 1.162 127 A CA 0.975 53.029 52.037 0.027 0.000 0.662 127 A CB -0.556 18.434 19.000 -0.016 0.000 0.812 127 A HN 0.536 nan 8.150 nan 0.000 0.450 128 L N -0.576 120.702 121.223 0.092 0.000 2.109 128 L HA 0.014 4.354 4.340 0.000 0.000 0.207 128 L C 2.383 179.368 176.870 0.192 0.000 1.086 128 L CA 1.388 56.326 54.840 0.164 0.000 0.760 128 L CB -0.405 41.738 42.059 0.140 0.000 0.910 128 L HN 0.305 nan 8.230 nan 0.000 0.437 129 R N -0.560 120.011 120.500 0.118 0.000 2.113 129 R HA -0.237 4.103 4.340 0.000 0.000 0.244 129 R C 2.158 178.514 176.300 0.095 0.000 1.142 129 R CA 1.686 57.842 56.100 0.094 0.000 0.953 129 R CB -0.572 29.765 30.300 0.062 0.000 0.860 129 R HN 0.552 nan 8.270 nan 0.000 0.438 130 A N -0.211 122.669 122.820 0.101 0.000 1.930 130 A HA -0.211 4.110 4.320 0.000 0.000 0.217 130 A C 1.950 179.616 177.584 0.138 0.000 1.175 130 A CA 1.258 53.349 52.037 0.091 0.000 0.627 130 A CB -0.697 18.350 19.000 0.078 0.000 0.815 130 A HN 0.544 nan 8.150 nan 0.000 0.443 131 Y N 0.577 120.929 120.300 0.086 0.000 2.163 131 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 131 Y C 2.280 178.316 175.900 0.227 0.000 1.136 131 Y CA 1.849 60.044 58.100 0.158 0.000 1.147 131 Y CB -0.528 38.003 38.460 0.119 0.000 0.987 131 Y HN 0.042 nan 8.280 nan 0.000 0.509 132 V N 0.847 120.807 119.914 0.076 0.000 2.252 132 V HA -0.356 3.764 4.120 0.000 0.000 0.249 132 V C 2.398 178.489 176.094 -0.005 0.000 1.056 132 V CA 2.470 64.793 62.300 0.038 0.000 1.022 132 V CB -0.754 31.097 31.823 0.046 0.000 0.641 132 V HN 0.273 nan 8.190 nan 0.000 0.445 133 K N -0.042 120.347 120.400 -0.018 0.000 2.113 133 K HA -0.219 4.101 4.320 0.000 0.000 0.208 133 K C 1.708 178.234 176.600 -0.124 0.000 1.047 133 K CA 1.883 58.136 56.287 -0.057 0.000 0.928 133 K CB -0.369 32.114 32.500 -0.029 0.000 0.716 133 K HN 0.473 nan 8.250 nan 0.000 0.446 134 D N -1.494 118.809 120.400 -0.162 0.000 2.234 134 D HA -0.045 4.595 4.640 0.000 0.000 0.205 134 D C 1.088 177.007 176.300 -0.635 0.000 0.962 134 D CA 1.021 54.810 54.000 -0.352 0.000 0.855 134 D CB 0.252 40.856 40.800 -0.326 0.000 0.951 134 D HN 0.372 nan 8.370 nan 0.000 0.500 135 H N -2.359 116.480 119.070 -0.385 0.000 3.360 135 H HA 0.131 4.687 4.556 0.000 0.000 0.262 135 H C -0.347 174.522 175.328 -0.764 0.000 1.149 135 H CA 0.018 55.713 56.048 -0.588 0.000 1.181 135 H CB 0.872 30.141 29.762 -0.821 0.000 1.564 135 H HN 0.098 nan 8.280 nan 0.000 0.565 136 Y N 1.489 121.625 120.300 -0.273 0.000 2.447 136 Y HA 0.247 4.797 4.550 0.000 0.000 0.325 136 Y C -1.724 174.024 175.900 -0.254 0.000 0.976 136 Y CA -2.205 55.729 58.100 -0.278 0.000 1.280 136 Y CB 1.459 39.743 38.460 -0.294 0.000 1.104 136 Y HN -0.036 nan 8.280 nan 0.000 0.486 137 P HA -0.224 nan 4.420 nan 0.000 0.215 137 P C 0.482 177.678 177.300 -0.174 0.000 1.163 137 P CA 1.623 64.643 63.100 -0.133 0.000 0.894 137 P CB 0.346 31.981 31.700 -0.107 0.000 0.791 138 N N -0.512 118.058 118.700 -0.217 0.000 2.908 138 N HA 0.281 5.021 4.740 0.000 0.000 0.316 138 N C -0.441 174.702 175.510 -0.611 0.000 1.619 138 N CA -0.297 52.517 53.050 -0.393 0.000 1.045 138 N CB -0.393 37.883 38.487 -0.351 0.000 1.357 138 N HN -0.073 nan 8.380 nan 0.000 0.501 139 G N 0.258 108.740 108.800 -0.530 0.000 2.400 139 G HA2 0.562 4.522 3.960 0.000 0.000 0.301 139 G HA3 0.562 4.522 3.960 0.000 0.000 0.301 139 G C -1.009 173.451 174.900 -0.733 0.000 1.154 139 G CA -0.200 44.601 45.100 -0.498 0.000 0.852 139 G HN 0.198 nan 8.290 nan 0.000 0.511 140 F N -0.033 119.877 119.950 -0.067 0.000 2.576 140 F HA 0.622 5.149 4.527 0.000 0.000 0.313 140 F C 0.495 176.281 175.800 -0.024 0.000 1.078 140 F CA -1.273 56.706 58.000 -0.035 0.000 0.921 140 F CB 2.010 41.000 39.000 -0.016 0.000 1.232 140 F HN 0.744 nan 8.300 nan 0.000 0.459 141 C N -0.617 118.795 119.300 0.186 0.000 2.994 141 C HA 0.963 5.423 4.460 0.000 0.000 0.305 141 C C -0.877 174.135 174.990 0.036 0.000 1.251 141 C CA -0.606 58.475 59.018 0.105 0.000 1.478 141 C CB 1.452 29.252 27.740 0.099 0.000 1.922 141 C HN 0.869 nan 8.230 nan 0.000 0.472 142 T N 1.826 116.365 114.554 -0.025 0.000 2.921 142 T HA 0.605 4.955 4.350 0.000 0.000 0.297 142 T C -0.882 173.686 174.700 -0.220 0.000 1.013 142 T CA -0.331 61.664 62.100 -0.176 0.000 0.990 142 T CB 1.615 70.318 68.868 -0.275 0.000 1.023 142 T HN 0.799 nan 8.240 nan 0.000 0.447 143 V N 4.158 123.928 119.914 -0.240 0.000 2.384 143 V HA 0.487 4.607 4.120 0.000 0.000 0.287 143 V C -1.070 174.891 176.094 -0.220 0.000 1.020 143 V CA -0.913 61.317 62.300 -0.116 0.000 0.850 143 V CB 0.597 32.435 31.823 0.026 0.000 0.987 143 V HN 0.800 nan 8.190 nan 0.000 0.436 144 Y N 1.862 122.196 120.300 0.056 0.000 2.419 144 Y HA 0.737 5.287 4.550 0.000 0.000 0.328 144 Y C 0.862 176.790 175.900 0.047 0.000 1.162 144 Y CA -0.619 57.504 58.100 0.039 0.000 1.174 144 Y CB 1.909 40.373 38.460 0.007 0.000 1.228 144 Y HN 0.677 nan 8.280 nan 0.000 0.473 145 G N 2.220 111.144 108.800 0.207 0.000 2.782 145 G HA2 0.622 4.582 3.960 0.000 0.000 0.289 145 G HA3 0.622 4.582 3.960 0.000 0.000 0.289 145 G C -1.506 173.456 174.900 0.102 0.000 1.463 145 G CA -0.926 44.256 45.100 0.137 0.000 1.019 145 G HN 0.632 nan 8.290 nan 0.000 0.536 146 K N -0.218 120.220 120.400 0.064 0.000 2.536 146 K HA 0.747 5.067 4.320 0.000 0.000 0.269 146 K C -0.891 175.714 176.600 0.008 0.000 0.965 146 K CA -0.949 55.359 56.287 0.035 0.000 0.860 146 K CB 1.881 34.397 32.500 0.027 0.000 1.423 146 K HN 0.275 nan 8.250 nan 0.000 0.438 147 S N 1.646 117.348 115.700 0.003 0.000 2.489 147 S HA 0.456 4.926 4.470 0.000 0.000 0.277 147 S C -0.426 174.168 174.600 -0.009 0.000 1.230 147 S CA -0.743 57.452 58.200 -0.007 0.000 1.053 147 S CB -0.145 63.051 63.200 -0.006 0.000 0.955 147 S HN 0.519 nan 8.310 nan 0.000 0.488 148 I N 4.049 124.611 120.570 -0.014 0.000 2.410 148 I HA 0.278 4.448 4.170 0.000 0.000 0.286 148 I C -0.791 175.319 176.117 -0.013 0.000 1.009 148 I CA -0.515 60.777 61.300 -0.013 0.000 1.111 148 I CB 1.470 39.461 38.000 -0.015 0.000 1.262 148 I HN 0.641 nan 8.210 nan 0.000 0.443 149 D N 5.378 125.771 120.400 -0.011 0.000 2.697 149 D HA -0.181 4.459 4.640 0.000 0.000 0.238 149 D C 1.139 177.433 176.300 -0.011 0.000 1.152 149 D CA 1.637 55.631 54.000 -0.010 0.000 0.666 149 D CB -1.136 39.658 40.800 -0.010 0.000 1.037 149 D HN 1.083 nan 8.370 nan 0.000 0.423 150 G N -0.681 108.113 108.800 -0.010 0.000 2.196 150 G HA2 -0.397 3.563 3.960 0.000 0.000 0.268 150 G HA3 -0.397 3.563 3.960 0.000 0.000 0.268 150 G C 0.236 175.127 174.900 -0.016 0.000 0.975 150 G CA 0.766 45.860 45.100 -0.011 0.000 0.648 150 G HN 0.557 nan 8.290 nan 0.000 0.538 151 Q N 0.265 120.053 119.800 -0.019 0.000 2.293 151 Q HA 0.423 4.764 4.340 0.000 0.000 0.261 151 Q C -0.255 175.724 176.000 -0.034 0.000 0.960 151 Q CA -0.754 55.033 55.803 -0.027 0.000 0.882 151 Q CB 1.077 29.801 28.738 -0.023 0.000 1.275 151 Q HN 0.253 nan 8.270 nan 0.000 0.445 152 Q N 2.053 121.821 119.800 -0.054 0.000 2.281 152 Q HA 0.154 4.494 4.340 0.000 0.000 0.267 152 Q C -0.565 175.400 176.000 -0.059 0.000 1.053 152 Q CA 0.478 56.239 55.803 -0.070 0.000 0.905 152 Q CB 0.678 29.338 28.738 -0.130 0.000 1.195 152 Q HN 0.491 nan 8.270 nan 0.000 0.398 153 T N 3.263 117.803 114.554 -0.024 0.000 2.829 153 T HA 0.614 4.964 4.350 0.000 0.000 0.280 153 T C 0.303 175.036 174.700 0.055 0.000 0.999 153 T CA -0.507 61.598 62.100 0.009 0.000 0.983 153 T CB 1.133 69.994 68.868 -0.011 0.000 0.968 153 T HN 0.368 nan 8.240 nan 0.000 0.446 154 I N 3.485 124.139 120.570 0.141 0.000 2.362 154 I HA 0.434 4.604 4.170 0.000 0.000 0.289 154 I C -0.630 175.645 176.117 0.264 0.000 0.994 154 I CA -0.796 60.639 61.300 0.226 0.000 1.158 154 I CB 1.321 39.507 38.000 0.310 0.000 1.315 154 I HN 0.491 nan 8.210 nan 0.000 0.451 155 I N 6.470 127.155 120.570 0.191 0.000 2.359 155 I HA 0.432 4.602 4.170 0.000 0.000 0.284 155 I C 0.237 176.507 176.117 0.254 0.000 1.018 155 I CA -0.418 60.965 61.300 0.138 0.000 1.173 155 I CB 1.518 39.438 38.000 -0.133 0.000 1.326 155 I HN 0.525 nan 8.210 nan 0.000 0.462 156 A N 5.973 128.984 122.820 0.318 0.000 2.274 156 A HA 0.640 4.960 4.320 0.000 0.000 0.309 156 A C -0.560 177.234 177.584 0.350 0.000 1.226 156 A CA -0.310 51.918 52.037 0.318 0.000 0.853 156 A CB 0.480 19.700 19.000 0.366 0.000 1.146 156 A HN 0.789 nan 8.150 nan 0.000 0.518 157 C N 3.377 122.832 119.300 0.258 0.000 2.345 157 C HA 0.642 5.102 4.460 0.000 0.000 0.323 157 C C 0.028 175.175 174.990 0.262 0.000 1.276 157 C CA -0.480 58.694 59.018 0.260 0.000 1.543 157 C CB -0.350 27.327 27.740 -0.105 0.000 2.211 157 C HN 0.722 nan 8.230 nan 0.000 0.493 158 I N 2.991 123.804 120.570 0.405 0.000 2.474 158 I HA 0.511 4.682 4.170 0.000 0.000 0.294 158 I C -0.128 176.210 176.117 0.369 0.000 1.005 158 I CA -0.155 61.301 61.300 0.261 0.000 1.113 158 I CB 1.511 39.596 38.000 0.141 0.000 1.289 158 I HN 0.566 nan 8.210 nan 0.000 0.436 159 E N 4.229 124.571 120.200 0.236 0.000 2.272 159 E HA 0.541 4.891 4.350 0.000 0.000 0.269 159 E C -1.824 174.841 176.600 0.108 0.000 0.877 159 E CA -0.326 56.254 56.400 0.300 0.000 0.755 159 E CB 2.484 32.421 29.700 0.396 0.000 1.192 159 E HN 0.537 nan 8.360 nan 0.000 0.422 160 S N 3.829 119.634 115.700 0.174 0.000 2.572 160 S HA 0.474 4.944 4.470 0.000 0.000 0.274 160 S C -1.344 173.333 174.600 0.128 0.000 1.150 160 S CA -0.676 57.549 58.200 0.041 0.000 0.944 160 S CB 0.564 63.834 63.200 0.118 0.000 1.071 160 S HN 0.607 nan 8.310 nan 0.000 0.479 161 H N 2.317 121.371 119.070 -0.027 0.000 2.928 161 H HA 0.623 5.179 4.556 0.000 0.000 0.371 161 H C -1.693 173.494 175.328 -0.235 0.000 1.186 161 H CA -1.021 54.932 56.048 -0.159 0.000 1.134 161 H CB 1.455 30.937 29.762 -0.466 0.000 1.824 161 H HN 0.424 nan 8.280 nan 0.000 0.554 162 Q N 2.201 122.030 119.800 0.050 0.000 2.337 162 Q HA 0.265 4.605 4.340 0.000 0.000 0.264 162 Q C -1.561 174.501 176.000 0.104 0.000 1.007 162 Q CA -0.541 55.324 55.803 0.102 0.000 0.727 162 Q CB 1.847 30.779 28.738 0.324 0.000 1.256 162 Q HN 0.394 nan 8.270 nan 0.000 0.467 163 F N 1.978 122.001 119.950 0.121 0.000 2.404 163 F HA 0.368 4.895 4.527 0.000 0.000 0.354 163 F C 0.745 176.355 175.800 -0.317 0.000 1.122 163 F CA -0.685 57.268 58.000 -0.078 0.000 1.080 163 F CB 1.242 40.230 39.000 -0.020 0.000 1.131 163 F HN 0.223 nan 8.300 nan 0.000 0.471 164 Q N 5.132 124.671 119.800 -0.436 0.000 3.244 164 Q HA 0.220 4.560 4.340 0.000 0.000 0.249 164 Q C -2.212 173.441 176.000 -0.579 0.000 0.951 164 Q CA -1.490 53.923 55.803 -0.649 0.000 0.740 164 Q CB 1.852 29.858 28.738 -1.220 0.000 1.334 164 Q HN 0.309 nan 8.270 nan 0.000 0.448 165 P HA -0.104 nan 4.420 nan 0.000 0.219 165 P C 1.013 177.994 177.300 -0.531 0.000 1.150 165 P CA 0.960 63.888 63.100 -0.287 0.000 0.814 165 P CB 0.390 32.012 31.700 -0.131 0.000 0.787 166 K N -0.442 119.673 120.400 -0.476 0.000 2.211 166 K HA -0.103 4.217 4.320 0.000 0.000 0.204 166 K C 1.012 177.138 176.600 -0.789 0.000 1.047 166 K CA 1.337 57.296 56.287 -0.546 0.000 0.935 166 K CB -0.486 31.830 32.500 -0.306 0.000 0.728 166 K HN 0.257 nan 8.250 nan 0.000 0.452 167 N N -0.432 117.854 118.700 -0.689 0.000 2.214 167 N HA 0.101 4.841 4.740 0.000 0.000 0.214 167 N C -0.931 174.321 175.510 -0.430 0.000 1.132 167 N CA -0.210 52.564 53.050 -0.460 0.000 0.856 167 N CB 0.390 38.798 38.487 -0.130 0.000 1.020 167 N HN -0.025 nan 8.380 nan 0.000 0.509 168 F N -0.083 119.515 119.950 -0.588 0.000 3.093 168 F HA -0.227 4.300 4.527 0.000 0.000 0.287 168 F C -0.435 174.647 175.800 -1.198 0.000 0.882 168 F CA 0.247 57.494 58.000 -1.254 0.000 1.063 168 F CB -2.156 36.177 39.000 -1.112 0.000 1.097 168 F HN 0.296 nan 8.300 nan 0.000 0.604 169 W N -0.265 120.751 121.300 -0.473 0.000 3.256 169 W HA 0.731 5.391 4.660 0.000 0.000 0.324 169 W C -1.176 175.449 176.519 0.176 0.000 1.196 169 W CA -0.830 56.470 57.345 -0.076 0.000 1.206 169 W CB 1.342 30.864 29.460 0.103 0.000 1.385 169 W HN -0.119 nan 8.180 nan 0.000 0.522 170 N N 0.598 119.683 118.700 0.642 0.000 2.284 170 N HA 0.687 5.427 4.740 0.000 0.000 0.289 170 N C -1.010 174.931 175.510 0.718 0.000 1.179 170 N CA -0.458 52.974 53.050 0.636 0.000 0.774 170 N CB 2.482 41.294 38.487 0.542 0.000 1.548 170 N HN 0.779 nan 8.380 nan 0.000 0.473 171 G N -0.059 109.141 108.800 0.667 0.000 2.718 171 G HA2 0.646 4.606 3.960 0.000 0.000 0.295 171 G HA3 0.646 4.606 3.960 0.000 0.000 0.295 171 G C -1.444 173.714 174.900 0.430 0.000 1.421 171 G CA -0.530 44.879 45.100 0.515 0.000 0.902 171 G HN 0.547 nan 8.290 nan 0.000 0.501 172 R N 0.393 121.121 120.500 0.379 0.000 2.566 172 R HA 0.432 4.772 4.340 0.000 0.000 0.271 172 R C -1.993 174.525 176.300 0.364 0.000 1.071 172 R CA -0.929 55.385 56.100 0.358 0.000 0.915 172 R CB 2.089 32.593 30.300 0.340 0.000 1.228 172 R HN 0.574 nan 8.270 nan 0.000 0.449 173 W N 5.789 127.206 121.300 0.195 0.000 2.520 173 W HA 0.546 5.206 4.660 0.000 0.000 0.323 173 W C -1.397 175.214 176.519 0.154 0.000 1.062 173 W CA -0.854 56.612 57.345 0.201 0.000 1.215 173 W CB 1.447 31.076 29.460 0.282 0.000 1.340 173 W HN 0.612 nan 8.180 nan 0.000 0.516 174 R N 3.688 124.120 120.500 -0.113 0.000 2.532 174 R HA 0.427 4.767 4.340 0.000 0.000 0.297 174 R C -0.738 175.479 176.300 -0.138 0.000 0.984 174 R CA -0.562 55.515 56.100 -0.039 0.000 0.884 174 R CB 2.375 32.468 30.300 -0.346 0.000 1.182 174 R HN 0.270 nan 8.270 nan 0.000 0.442 175 S N 1.487 117.372 115.700 0.309 0.000 2.482 175 S HA 0.291 4.761 4.470 0.000 0.000 0.303 175 S C -0.981 173.880 174.600 0.434 0.000 1.091 175 S CA -0.680 57.737 58.200 0.362 0.000 1.057 175 S CB 1.717 65.394 63.200 0.795 0.000 1.031 175 S HN 0.541 nan 8.310 nan 0.000 0.485 176 E N 2.183 122.489 120.200 0.178 0.000 2.279 176 E HA 0.276 4.626 4.350 0.000 0.000 0.252 176 E C -1.871 174.699 176.600 -0.050 0.000 0.894 176 E CA -0.488 56.064 56.400 0.253 0.000 0.785 176 E CB 0.818 30.692 29.700 0.289 0.000 1.237 176 E HN 0.578 nan 8.360 nan 0.000 0.418 177 W N 3.953 125.272 121.300 0.032 0.000 2.376 177 W HA 0.405 5.065 4.660 0.000 0.000 0.312 177 W C -0.085 176.235 176.519 -0.331 0.000 1.060 177 W CA -0.673 56.546 57.345 -0.211 0.000 1.221 177 W CB 1.388 30.726 29.460 -0.203 0.000 1.281 177 W HN 0.193 nan 8.180 nan 0.000 0.456 178 K N 3.409 123.633 120.400 -0.293 0.000 2.265 178 K HA 0.452 4.772 4.320 0.000 0.000 0.267 178 K C -1.326 174.983 176.600 -0.486 0.000 0.994 178 K CA -0.825 55.298 56.287 -0.273 0.000 0.860 178 K CB 1.109 33.508 32.500 -0.168 0.000 1.099 178 K HN 0.229 nan 8.250 nan 0.000 0.448 179 F N 1.885 121.801 119.950 -0.057 0.000 2.325 179 F HA 0.144 4.671 4.527 0.000 0.000 0.369 179 F C 0.643 176.400 175.800 -0.073 0.000 1.095 179 F CA -0.977 56.936 58.000 -0.145 0.000 1.082 179 F CB 1.197 40.001 39.000 -0.327 0.000 1.289 179 F HN 0.332 nan 8.300 nan 0.000 0.462 180 T N 1.560 116.151 114.554 0.061 0.000 2.761 180 T HA 0.594 4.944 4.350 0.000 0.000 0.296 180 T C -0.156 174.563 174.700 0.031 0.000 0.934 180 T CA -0.409 61.707 62.100 0.026 0.000 1.091 180 T CB 0.668 69.533 68.868 -0.005 0.000 0.896 180 T HN 0.412 nan 8.240 nan 0.000 0.515 181 I N 4.445 124.999 120.570 -0.026 0.000 2.330 181 I HA 0.281 4.451 4.170 0.000 0.000 0.286 181 I C 0.372 176.428 176.117 -0.103 0.000 1.025 181 I CA -0.661 60.585 61.300 -0.089 0.000 1.197 181 I CB 1.280 39.098 38.000 -0.303 0.000 1.358 181 I HN 0.863 nan 8.210 nan 0.000 0.467 182 T N 3.172 117.699 114.554 -0.044 0.000 3.241 182 T HA 0.408 4.758 4.350 0.000 0.000 0.387 182 T C -2.573 172.122 174.700 -0.007 0.000 1.451 182 T CA -2.177 59.905 62.100 -0.030 0.000 1.363 182 T CB 0.484 69.346 68.868 -0.010 0.000 1.074 182 T HN 0.099 nan 8.240 nan 0.000 0.598 183 P HA 0.146 nan 4.420 nan 0.000 0.265 183 P C -1.456 175.863 177.300 0.031 0.000 1.187 183 P CA -0.943 62.173 63.100 0.027 0.000 0.766 183 P CB 0.255 31.982 31.700 0.044 0.000 0.820 184 P HA 0.039 nan 4.420 nan 0.000 0.257 184 P C -0.246 177.095 177.300 0.068 0.000 1.325 184 P CA 0.344 63.479 63.100 0.058 0.000 0.850 184 P CB 0.098 31.828 31.700 0.050 0.000 1.324 185 T N -2.820 111.771 114.554 0.061 0.000 2.942 185 T HA 0.788 5.138 4.350 0.000 0.000 0.289 185 T C -0.771 173.985 174.700 0.092 0.000 1.044 185 T CA -0.880 61.268 62.100 0.079 0.000 1.023 185 T CB 2.372 71.278 68.868 0.063 0.000 1.123 185 T HN 0.059 nan 8.240 nan 0.000 0.512 186 A N 1.131 124.033 122.820 0.137 0.000 2.414 186 A HA 0.722 5.042 4.320 0.000 0.000 0.306 186 A C -1.016 176.644 177.584 0.125 0.000 1.054 186 A CA -0.870 51.261 52.037 0.157 0.000 0.724 186 A CB 1.799 20.985 19.000 0.310 0.000 1.267 186 A HN 0.680 nan 8.150 nan 0.000 0.418 187 Q N 0.794 120.643 119.800 0.081 0.000 2.340 187 Q HA 0.520 4.861 4.340 0.000 0.000 0.259 187 Q C -0.637 175.365 176.000 0.004 0.000 0.964 187 Q CA -0.141 55.686 55.803 0.040 0.000 0.900 187 Q CB 1.675 30.419 28.738 0.009 0.000 1.228 187 Q HN 0.495 nan 8.270 nan 0.000 0.449 188 V N 1.865 121.774 119.914 -0.008 0.000 2.432 188 V HA 0.827 4.947 4.120 0.000 0.000 0.275 188 V C -0.276 175.730 176.094 -0.146 0.000 1.043 188 V CA -0.620 61.610 62.300 -0.117 0.000 0.925 188 V CB 1.142 32.978 31.823 0.023 0.000 0.985 188 V HN 0.780 nan 8.190 nan 0.000 0.466 189 A N 4.123 126.790 122.820 -0.255 0.000 2.427 189 A HA 0.968 5.289 4.320 0.000 0.000 0.298 189 A C -0.442 176.904 177.584 -0.396 0.000 1.036 189 A CA -0.102 51.782 52.037 -0.256 0.000 0.701 189 A CB 1.766 20.657 19.000 -0.183 0.000 1.250 189 A HN 1.419 nan 8.150 nan 0.000 0.412 190 A N 0.880 123.387 122.820 -0.522 0.000 2.566 190 A HA 0.878 5.198 4.320 0.000 0.000 0.292 190 A C -1.497 175.735 177.584 -0.587 0.000 1.112 190 A CA -0.637 50.912 52.037 -0.814 0.000 0.707 190 A CB 1.696 19.567 19.000 -1.882 0.000 1.302 190 A HN 1.916 nan 8.150 nan 0.000 0.409 191 V N 1.549 121.138 119.914 -0.541 0.000 2.686 191 V HA 0.605 4.725 4.120 0.000 0.000 0.306 191 V C -1.411 174.439 176.094 -0.407 0.000 1.065 191 V CA -0.482 61.588 62.300 -0.383 0.000 0.894 191 V CB 1.544 33.219 31.823 -0.248 0.000 1.004 191 V HN 0.752 nan 8.190 nan 0.000 0.424 192 L N 6.753 127.713 121.223 -0.439 0.000 2.333 192 L HA 0.664 5.004 4.340 0.000 0.000 0.280 192 L C -0.434 176.156 176.870 -0.465 0.000 1.004 192 L CA -0.640 53.903 54.840 -0.494 0.000 0.820 192 L CB 1.802 43.498 42.059 -0.605 0.000 1.247 192 L HN 0.476 nan 8.230 nan 0.000 0.416 193 K N 4.955 125.065 120.400 -0.484 0.000 2.397 193 K HA 0.720 5.040 4.320 0.000 0.000 0.253 193 K C -1.162 175.249 176.600 -0.315 0.000 0.932 193 K CA -0.593 55.516 56.287 -0.297 0.000 0.795 193 K CB 2.934 35.279 32.500 -0.260 0.000 1.159 193 K HN 0.429 nan 8.250 nan 0.000 0.424 194 I N 1.633 122.153 120.570 -0.083 0.000 2.646 194 I HA 0.325 4.495 4.170 0.000 0.000 0.299 194 I C -0.712 175.458 176.117 0.088 0.000 1.036 194 I CA -0.773 60.547 61.300 0.034 0.000 1.074 194 I CB 2.244 40.305 38.000 0.102 0.000 1.258 194 I HN 0.510 nan 8.210 nan 0.000 0.430 195 Q N 4.288 124.179 119.800 0.152 0.000 2.281 195 Q HA 0.580 4.920 4.340 0.000 0.000 0.263 195 Q C -2.146 174.007 176.000 0.254 0.000 0.989 195 Q CA -0.459 55.446 55.803 0.170 0.000 0.852 195 Q CB 2.989 31.806 28.738 0.131 0.000 1.337 195 Q HN 0.501 nan 8.270 nan 0.000 0.418 196 V N 2.991 123.066 119.914 0.268 0.000 2.588 196 V HA 0.421 4.541 4.120 0.000 0.000 0.304 196 V C -1.173 175.171 176.094 0.417 0.000 1.042 196 V CA -0.712 61.796 62.300 0.346 0.000 0.877 196 V CB 1.818 33.811 31.823 0.284 0.000 0.996 196 V HN 0.736 nan 8.190 nan 0.000 0.425 197 H N 3.829 123.130 119.070 0.384 0.000 2.658 197 H HA 0.567 5.123 4.556 0.000 0.000 0.337 197 H C -1.914 173.763 175.328 0.581 0.000 1.009 197 H CA -0.825 55.471 56.048 0.413 0.000 1.231 197 H CB 1.255 31.230 29.762 0.354 0.000 1.508 197 H HN 0.625 nan 8.280 nan 0.000 0.517 198 Y N 6.339 126.804 120.300 0.275 0.000 2.376 198 Y HA 0.339 4.889 4.550 0.000 0.000 0.340 198 Y C -1.194 174.775 175.900 0.113 0.000 0.965 198 Y CA -0.817 57.380 58.100 0.162 0.000 1.078 198 Y CB 0.860 39.405 38.460 0.142 0.000 1.193 198 Y HN 0.707 nan 8.280 nan 0.000 0.452 199 Y N 2.451 122.404 120.300 -0.579 0.000 2.750 199 Y HA 0.386 4.936 4.550 0.000 0.000 0.247 199 Y C -0.582 175.063 175.900 -0.426 0.000 1.098 199 Y CA -0.887 57.000 58.100 -0.354 0.000 1.120 199 Y CB -0.259 38.019 38.460 -0.303 0.000 1.210 199 Y HN 0.539 nan 8.280 nan 0.000 0.601 200 E N 2.556 122.308 120.200 -0.747 0.000 2.129 200 E HA 0.098 4.448 4.350 0.000 0.000 0.283 200 E C -0.342 176.116 176.600 -0.238 0.000 1.080 200 E CA -0.001 56.028 56.400 -0.618 0.000 0.867 200 E CB 0.147 29.624 29.700 -0.372 0.000 1.056 200 E HN 0.432 nan 8.360 nan 0.000 0.404 201 D N 2.837 123.078 120.400 -0.264 0.000 2.837 201 D HA -0.184 4.456 4.640 0.000 0.000 0.230 201 D C -0.095 176.209 176.300 0.006 0.000 1.152 201 D CA 1.495 55.436 54.000 -0.098 0.000 0.736 201 D CB -1.236 39.533 40.800 -0.052 0.000 1.084 201 D HN 0.717 nan 8.370 nan 0.000 0.429 202 G N -0.516 108.301 108.800 0.028 0.000 2.321 202 G HA2 0.405 4.365 3.960 0.000 0.000 0.296 202 G HA3 0.405 4.365 3.960 0.000 0.000 0.296 202 G C -1.776 173.226 174.900 0.169 0.000 1.287 202 G CA -0.534 44.630 45.100 0.106 0.000 0.846 202 G HN 0.141 nan 8.290 nan 0.000 0.508 203 N N -0.498 118.324 118.700 0.204 0.000 2.558 203 N HA 0.567 5.307 4.740 0.000 0.000 0.285 203 N C -1.443 174.235 175.510 0.280 0.000 1.112 203 N CA -0.278 52.944 53.050 0.287 0.000 0.857 203 N CB 1.840 40.459 38.487 0.220 0.000 1.376 203 N HN 0.501 nan 8.380 nan 0.000 0.526 204 V N 3.217 123.352 119.914 0.369 0.000 2.531 204 V HA 0.534 4.654 4.120 0.000 0.000 0.301 204 V C -0.440 175.876 176.094 0.371 0.000 1.034 204 V CA -0.590 61.892 62.300 0.303 0.000 0.865 204 V CB 1.791 33.769 31.823 0.258 0.000 0.995 204 V HN 0.566 nan 8.190 nan 0.000 0.424 205 Q N 2.803 122.759 119.800 0.259 0.000 2.372 205 Q HA 0.647 4.987 4.340 0.000 0.000 0.273 205 Q C -1.558 174.540 176.000 0.162 0.000 1.078 205 Q CA -0.874 55.076 55.803 0.245 0.000 0.806 205 Q CB 3.212 32.054 28.738 0.172 0.000 1.332 205 Q HN 0.656 nan 8.270 nan 0.000 0.435 206 L N 3.191 124.518 121.223 0.172 0.000 2.287 206 L HA 0.635 4.975 4.340 0.000 0.000 0.287 206 L C -1.202 175.733 176.870 0.109 0.000 1.022 206 L CA -0.634 54.280 54.840 0.122 0.000 0.814 206 L CB 1.562 43.713 42.059 0.153 0.000 1.217 206 L HN 0.456 nan 8.230 nan 0.000 0.420 207 V N 2.333 122.290 119.914 0.071 0.000 2.540 207 V HA 0.932 5.052 4.120 0.000 0.000 0.302 207 V C -0.596 175.538 176.094 0.066 0.000 1.035 207 V CA -0.046 62.291 62.300 0.063 0.000 0.873 207 V CB 1.445 33.289 31.823 0.036 0.000 0.992 207 V HN 0.923 nan 8.190 nan 0.000 0.428 208 S N 4.116 119.869 115.700 0.088 0.000 2.543 208 S HA 0.704 5.174 4.470 0.000 0.000 0.271 208 S C -1.211 173.474 174.600 0.141 0.000 1.148 208 S CA -0.478 57.787 58.200 0.108 0.000 0.914 208 S CB 1.308 64.587 63.200 0.131 0.000 1.096 208 S HN 1.602 nan 8.310 nan 0.000 0.471 209 H N 1.957 121.008 119.070 -0.031 0.000 2.980 209 H HA 0.634 5.190 4.556 0.000 0.000 0.367 209 H C -1.725 173.450 175.328 -0.254 0.000 1.206 209 H CA -0.829 55.117 56.048 -0.170 0.000 1.126 209 H CB 1.723 31.372 29.762 -0.190 0.000 1.838 209 H HN 0.616 nan 8.280 nan 0.000 0.552 210 K N 2.023 122.094 120.400 -0.547 0.000 2.482 210 K HA 0.214 4.534 4.320 0.000 0.000 0.251 210 K C -1.532 174.833 176.600 -0.391 0.000 0.936 210 K CA -0.675 55.270 56.287 -0.571 0.000 0.791 210 K CB 1.938 33.967 32.500 -0.786 0.000 1.213 210 K HN 0.604 nan 8.250 nan 0.000 0.428 211 D N 3.782 124.020 120.400 -0.269 0.000 2.255 211 D HA 0.355 4.995 4.640 0.000 0.000 0.249 211 D C -0.167 175.986 176.300 -0.245 0.000 1.078 211 D CA 0.047 53.913 54.000 -0.223 0.000 0.896 211 D CB 1.258 41.978 40.800 -0.133 0.000 1.194 211 D HN 0.422 nan 8.370 nan 0.000 0.429 212 I N 1.706 122.099 120.570 -0.295 0.000 2.533 212 I HA 0.168 4.338 4.170 0.000 0.000 0.290 212 I C -0.516 175.475 176.117 -0.210 0.000 1.056 212 I CA -0.605 60.547 61.300 -0.247 0.000 1.057 212 I CB 2.257 40.066 38.000 -0.318 0.000 1.240 212 I HN 0.065 nan 8.210 nan 0.000 0.423 213 Q N 5.661 125.396 119.800 -0.108 0.000 2.305 213 Q HA 0.496 4.837 4.340 0.000 0.000 0.271 213 Q C -2.237 173.753 176.000 -0.017 0.000 1.046 213 Q CA -0.378 55.379 55.803 -0.076 0.000 0.798 213 Q CB 3.087 31.782 28.738 -0.073 0.000 1.286 213 Q HN 0.699 nan 8.270 nan 0.000 0.435 214 D N 0.424 120.827 120.400 0.005 0.000 2.639 214 D HA 0.548 5.188 4.640 0.000 0.000 0.271 214 D C -1.717 174.615 176.300 0.054 0.000 1.254 214 D CA -0.026 54.003 54.000 0.048 0.000 0.810 214 D CB 2.261 43.120 40.800 0.098 0.000 1.351 214 D HN 0.381 nan 8.370 nan 0.000 0.427 215 S N -0.278 115.464 115.700 0.071 0.000 2.541 215 S HA 0.786 5.256 4.470 0.000 0.000 0.280 215 S C -1.098 173.567 174.600 0.107 0.000 1.112 215 S CA -0.585 57.664 58.200 0.081 0.000 0.925 215 S CB 1.513 64.748 63.200 0.059 0.000 1.067 215 S HN 0.546 nan 8.310 nan 0.000 0.479 216 V N 0.678 120.675 119.914 0.139 0.000 3.049 216 V HA 0.626 4.747 4.120 0.000 0.000 0.309 216 V C -0.904 175.281 176.094 0.153 0.000 1.148 216 V CA -0.983 61.411 62.300 0.156 0.000 0.990 216 V CB 1.841 33.794 31.823 0.216 0.000 1.039 216 V HN 0.832 nan 8.190 nan 0.000 0.430 217 Q N 1.379 121.252 119.800 0.122 0.000 2.267 217 Q HA 0.615 4.955 4.340 0.000 0.000 0.255 217 Q C -0.369 175.698 176.000 0.112 0.000 0.923 217 Q CA -0.385 55.479 55.803 0.102 0.000 0.925 217 Q CB 1.797 30.578 28.738 0.071 0.000 1.195 217 Q HN 1.100 nan 8.270 nan 0.000 0.417 218 V N 0.769 120.752 119.914 0.116 0.000 3.093 218 V HA 0.812 4.932 4.120 0.000 0.000 0.320 218 V C -0.009 176.142 176.094 0.095 0.000 1.093 218 V CA 0.149 62.525 62.300 0.127 0.000 1.016 218 V CB 1.599 33.543 31.823 0.203 0.000 1.096 218 V HN 0.988 nan 8.190 nan 0.000 0.452 219 S N 0.424 116.174 115.700 0.082 0.000 4.174 219 S HA 0.476 4.946 4.470 0.000 0.000 0.210 219 S C 0.486 175.088 174.600 0.004 0.000 1.163 219 S CA 0.215 58.434 58.200 0.031 0.000 1.560 219 S CB 0.290 63.477 63.200 -0.021 0.000 1.473 219 S HN 2.017 nan 8.310 nan 0.000 0.742 220 S N 1.811 117.445 115.700 -0.111 0.000 2.601 220 S HA 0.296 4.766 4.470 0.000 0.000 0.271 220 S C 0.744 175.026 174.600 -0.530 0.000 1.305 220 S CA 0.243 58.298 58.200 -0.241 0.000 1.022 220 S CB 0.634 63.713 63.200 -0.202 0.000 0.940 220 S HN 0.709 nan 8.310 nan 0.000 0.525 221 D N 2.132 121.975 120.400 -0.929 0.000 2.116 221 D HA -0.195 4.445 4.640 0.000 0.000 0.193 221 D C 1.803 177.595 176.300 -0.847 0.000 0.998 221 D CA 1.571 54.613 54.000 -1.597 0.000 0.836 221 D CB -1.053 38.702 40.800 -1.741 0.000 0.951 221 D HN 0.387 nan 8.370 nan 0.000 0.449 222 V N -0.130 119.467 119.914 -0.528 0.000 2.407 222 V HA -0.257 3.863 4.120 0.000 0.000 0.248 222 V C 2.536 178.453 176.094 -0.294 0.000 1.055 222 V CA 2.278 64.374 62.300 -0.340 0.000 1.049 222 V CB -0.443 31.239 31.823 -0.235 0.000 0.662 222 V HN 0.131 nan 8.190 nan 0.000 0.455 223 Q N 0.064 119.693 119.800 -0.286 0.000 2.230 223 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 223 Q C 2.048 177.908 176.000 -0.234 0.000 0.963 223 Q CA 2.121 57.798 55.803 -0.209 0.000 0.866 223 Q CB -0.191 28.451 28.738 -0.159 0.000 0.931 223 Q HN 0.848 nan 8.270 nan 0.000 0.452 224 T N -3.613 110.737 114.554 -0.340 0.000 3.037 224 T HA 0.342 4.692 4.350 0.000 0.000 0.251 224 T C 1.757 176.026 174.700 -0.718 0.000 1.079 224 T CA 0.339 62.180 62.100 -0.431 0.000 1.067 224 T CB -0.030 68.625 68.868 -0.355 0.000 0.948 224 T HN 0.194 nan 8.240 nan 0.000 0.496 225 A N 2.446 124.925 122.820 -0.569 0.000 1.902 225 A HA -0.049 4.271 4.320 0.000 0.000 0.217 225 A C 2.373 179.799 177.584 -0.262 0.000 1.181 225 A CA 1.738 53.514 52.037 -0.435 0.000 0.623 225 A CB -0.664 18.170 19.000 -0.278 0.000 0.818 225 A HN 0.483 nan 8.150 nan 0.000 0.443 226 K N -0.546 119.726 120.400 -0.213 0.000 2.097 226 K HA -0.168 4.153 4.320 0.000 0.000 0.206 226 K C 2.054 178.594 176.600 -0.099 0.000 1.049 226 K CA 1.565 57.775 56.287 -0.128 0.000 0.933 226 K CB -0.125 32.310 32.500 -0.108 0.000 0.717 226 K HN 0.640 nan 8.250 nan 0.000 0.442 227 E N -0.489 119.643 120.200 -0.114 0.000 2.107 227 E HA -0.137 4.213 4.350 0.000 0.000 0.191 227 E C 1.810 178.461 176.600 0.085 0.000 0.982 227 E CA 0.565 56.951 56.400 -0.023 0.000 0.809 227 E CB 0.033 29.727 29.700 -0.010 0.000 0.756 227 E HN 0.178 nan 8.360 nan 0.000 0.459 228 F N 1.274 121.107 119.950 -0.195 0.000 2.065 228 F HA -0.268 4.259 4.527 0.000 0.000 0.298 228 F C 2.336 177.969 175.800 -0.277 0.000 1.112 228 F CA 0.809 58.624 58.000 -0.308 0.000 1.212 228 F CB -0.886 37.715 39.000 -0.665 0.000 0.975 228 F HN 0.105 nan 8.300 nan 0.000 0.476 229 I N 0.012 120.536 120.570 -0.076 0.000 2.208 229 I HA -0.284 3.886 4.170 0.000 0.000 0.245 229 I C 2.345 178.278 176.117 -0.306 0.000 1.097 229 I CA 1.342 62.486 61.300 -0.261 0.000 1.363 229 I CB -1.432 36.454 38.000 -0.190 0.000 1.051 229 I HN 0.077 nan 8.210 nan 0.000 0.413 230 K N 1.099 121.409 120.400 -0.149 0.000 2.103 230 K HA -0.098 4.222 4.320 0.000 0.000 0.207 230 K C 2.031 178.567 176.600 -0.106 0.000 1.048 230 K CA 1.211 57.434 56.287 -0.106 0.000 0.930 230 K CB -0.322 32.157 32.500 -0.036 0.000 0.716 230 K HN 0.263 nan 8.250 nan 0.000 0.444 231 I N 0.102 120.622 120.570 -0.083 0.000 2.179 231 I HA -0.281 3.889 4.170 0.000 0.000 0.242 231 I C 2.030 178.022 176.117 -0.209 0.000 1.088 231 I CA 1.169 62.436 61.300 -0.054 0.000 1.357 231 I CB -0.226 37.800 38.000 0.044 0.000 1.051 231 I HN 0.129 nan 8.210 nan 0.000 0.409 232 I N 0.464 120.710 120.570 -0.539 0.000 2.127 232 I HA -0.333 3.837 4.170 0.000 0.000 0.241 232 I C 2.653 178.563 176.117 -0.346 0.000 1.075 232 I CA 1.677 62.456 61.300 -0.870 0.000 1.334 232 I CB -0.445 36.889 38.000 -1.111 0.000 1.040 232 I HN 0.310 nan 8.210 nan 0.000 0.405 233 E N 1.134 121.088 120.200 -0.410 0.000 2.058 233 E HA -0.246 4.104 4.350 0.000 0.000 0.194 233 E C 1.978 178.578 176.600 0.000 0.000 0.997 233 E CA 1.373 57.670 56.400 -0.173 0.000 0.801 233 E CB 0.009 29.617 29.700 -0.153 0.000 0.746 233 E HN 0.471 nan 8.360 nan 0.000 0.450 234 N N -0.045 118.657 118.700 0.004 0.000 2.142 234 N HA -0.132 4.608 4.740 0.000 0.000 0.186 234 N C 1.797 177.393 175.510 0.145 0.000 1.023 234 N CA 1.081 54.172 53.050 0.068 0.000 0.852 234 N CB -0.108 38.413 38.487 0.057 0.000 0.998 234 N HN 0.181 nan 8.380 nan 0.000 0.424 235 A N 1.488 124.432 122.820 0.208 0.000 1.930 235 A HA -0.122 4.198 4.320 0.000 0.000 0.217 235 A C 2.028 179.852 177.584 0.400 0.000 1.175 235 A CA 1.203 53.438 52.037 0.330 0.000 0.627 235 A CB -0.304 19.029 19.000 0.556 0.000 0.815 235 A HN 0.305 nan 8.150 nan 0.000 0.443 236 E N -0.211 120.260 120.200 0.452 0.000 2.076 236 E HA -0.126 4.225 4.350 0.000 0.000 0.190 236 E C 1.679 178.522 176.600 0.405 0.000 0.979 236 E CA 0.820 57.568 56.400 0.579 0.000 0.807 236 E CB -0.165 29.923 29.700 0.646 0.000 0.761 236 E HN 0.512 nan 8.360 nan 0.000 0.454 237 N N 1.271 120.106 118.700 0.225 0.000 2.120 237 N HA -0.169 4.571 4.740 0.000 0.000 0.188 237 N C 1.600 177.204 175.510 0.157 0.000 1.024 237 N CA 1.019 54.147 53.050 0.131 0.000 0.852 237 N CB -0.188 38.341 38.487 0.069 0.000 1.003 237 N HN 0.244 nan 8.380 nan 0.000 0.424 238 E N -0.448 119.864 120.200 0.187 0.000 2.077 238 E HA -0.207 4.143 4.350 0.000 0.000 0.193 238 E C 1.679 178.420 176.600 0.235 0.000 0.989 238 E CA 0.810 57.316 56.400 0.177 0.000 0.800 238 E CB -0.156 29.643 29.700 0.165 0.000 0.746 238 E HN 0.348 nan 8.360 nan 0.000 0.452 239 Y N 1.696 122.095 120.300 0.166 0.000 2.097 239 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 239 Y C 2.305 178.323 175.900 0.196 0.000 1.152 239 Y CA 2.104 60.308 58.100 0.174 0.000 1.136 239 Y CB -0.555 38.040 38.460 0.224 0.000 0.975 239 Y HN -0.009 nan 8.280 nan 0.000 0.498 240 Q N -0.910 118.954 119.800 0.107 0.000 2.170 240 Q HA -0.166 4.174 4.340 0.000 0.000 0.203 240 Q C 1.904 177.905 176.000 0.002 0.000 0.976 240 Q CA 2.193 57.993 55.803 -0.004 0.000 0.858 240 Q CB -0.080 28.690 28.738 0.054 0.000 0.907 240 Q HN 0.523 nan 8.270 nan 0.000 0.433 241 T N 0.295 114.878 114.554 0.048 0.000 2.737 241 T HA -0.085 4.265 4.350 0.000 0.000 0.265 241 T C 1.795 176.523 174.700 0.048 0.000 1.038 241 T CA 1.152 63.279 62.100 0.044 0.000 1.144 241 T CB -0.410 68.492 68.868 0.057 0.000 0.866 241 T HN 0.459 nan 8.240 nan 0.000 0.434 242 A N 1.831 124.691 122.820 0.066 0.000 1.908 242 A HA -0.097 4.223 4.320 0.000 0.000 0.218 242 A C 2.247 179.857 177.584 0.044 0.000 1.181 242 A CA 1.234 53.311 52.037 0.068 0.000 0.627 242 A CB -0.786 18.283 19.000 0.115 0.000 0.818 242 A HN 0.388 nan 8.150 nan 0.000 0.445 243 I N 0.076 120.644 120.570 -0.003 0.000 2.127 243 I HA -0.205 3.965 4.170 0.000 0.000 0.241 243 I C 2.618 178.832 176.117 0.162 0.000 1.075 243 I CA 1.994 63.307 61.300 0.022 0.000 1.334 243 I CB -1.533 36.428 38.000 -0.064 0.000 1.040 243 I HN 0.246 nan 8.210 nan 0.000 0.405 244 S N 0.100 115.869 115.700 0.114 0.000 2.402 244 S HA -0.154 4.316 4.470 0.000 0.000 0.229 244 S C 1.834 176.502 174.600 0.112 0.000 1.021 244 S CA 1.012 59.281 58.200 0.114 0.000 0.974 244 S CB -0.142 63.071 63.200 0.021 0.000 0.800 244 S HN 0.474 nan 8.310 nan 0.000 0.484 245 E N 1.188 121.433 120.200 0.076 0.000 2.072 245 E HA -0.090 4.260 4.350 0.000 0.000 0.191 245 E C 1.752 178.389 176.600 0.062 0.000 0.985 245 E CA 0.868 57.303 56.400 0.059 0.000 0.801 245 E CB -0.132 29.594 29.700 0.044 0.000 0.750 245 E HN 0.331 nan 8.360 nan 0.000 0.452 246 N N 0.205 118.936 118.700 0.052 0.000 2.166 246 N HA -0.151 4.589 4.740 0.000 0.000 0.186 246 N C 1.500 177.002 175.510 -0.012 0.000 1.019 246 N CA 0.919 53.971 53.050 0.004 0.000 0.856 246 N CB -0.426 38.039 38.487 -0.037 0.000 0.993 246 N HN 0.204 nan 8.380 nan 0.000 0.426 247 Y N 1.321 121.608 120.300 -0.021 0.000 2.151 247 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 247 Y C 2.656 178.538 175.900 -0.029 0.000 1.166 247 Y CA 1.661 59.741 58.100 -0.033 0.000 1.163 247 Y CB -0.383 38.049 38.460 -0.046 0.000 0.974 247 Y HN 0.090 nan 8.280 nan 0.000 0.511 248 Q N -0.143 119.746 119.800 0.149 0.000 1.993 248 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 248 Q C 2.218 178.253 176.000 0.058 0.000 0.984 248 Q CA 2.817 58.669 55.803 0.080 0.000 0.837 248 Q CB -0.842 27.929 28.738 0.055 0.000 0.902 248 Q HN 0.424 nan 8.270 nan 0.000 0.423 249 T N 0.675 115.255 114.554 0.044 0.000 2.665 249 T HA -0.227 4.123 4.350 0.000 0.000 0.268 249 T C 1.870 176.592 174.700 0.037 0.000 1.035 249 T CA 1.868 63.988 62.100 0.034 0.000 1.151 249 T CB -0.326 68.555 68.868 0.021 0.000 0.862 249 T HN 0.278 nan 8.240 nan 0.000 0.438 250 M N 1.057 120.669 119.600 0.020 0.000 2.082 250 M HA -0.174 4.306 4.480 0.000 0.000 0.258 250 M C 2.729 179.071 176.300 0.071 0.000 1.069 250 M CA 1.849 57.161 55.300 0.020 0.000 1.102 250 M CB -0.481 32.087 32.600 -0.054 0.000 1.336 250 M HN 0.327 nan 8.290 nan 0.000 0.404 251 S N 0.906 116.640 115.700 0.056 0.000 2.344 251 S HA -0.183 4.287 4.470 0.000 0.000 0.217 251 S C 1.294 175.970 174.600 0.127 0.000 1.033 251 S CA 2.036 60.270 58.200 0.056 0.000 1.017 251 S CB -0.437 62.778 63.200 0.026 0.000 0.941 251 S HN 0.623 nan 8.310 nan 0.000 0.430 252 D N -0.664 119.789 120.400 0.089 0.000 2.339 252 D HA 0.167 4.807 4.640 0.000 0.000 0.217 252 D C 1.241 177.585 176.300 0.074 0.000 1.050 252 D CA 0.499 54.550 54.000 0.085 0.000 0.856 252 D CB -0.001 40.832 40.800 0.055 0.000 0.922 252 D HN 0.407 nan 8.370 nan 0.000 0.518 253 T N -1.067 113.533 114.554 0.077 0.000 3.393 253 T HA 0.005 4.355 4.350 0.000 0.000 0.231 253 T C 1.838 176.576 174.700 0.062 0.000 0.983 253 T CA 1.209 63.342 62.100 0.056 0.000 1.272 253 T CB -0.292 68.600 68.868 0.039 0.000 1.214 253 T HN 0.276 nan 8.240 nan 0.000 0.368 254 T N 0.915 115.513 114.554 0.074 0.000 2.951 254 T HA 0.036 4.386 4.350 0.000 0.000 0.268 254 T C 1.722 176.483 174.700 0.102 0.000 1.073 254 T CA 0.620 62.761 62.100 0.067 0.000 1.134 254 T CB -0.573 68.327 68.868 0.054 0.000 0.884 254 T HN 0.185 nan 8.240 nan 0.000 0.479 255 F N 2.577 122.526 119.950 -0.002 0.000 2.084 255 F HA 0.130 4.657 4.527 0.000 0.000 0.296 255 F C 2.403 178.204 175.800 0.002 0.000 1.111 255 F CA 1.176 59.176 58.000 0.001 0.000 1.224 255 F CB -0.318 38.684 39.000 0.004 0.000 0.991 255 F HN -0.064 nan 8.300 nan 0.000 0.471 256 K N 0.506 120.904 120.400 -0.003 0.000 2.228 256 K HA -0.202 4.118 4.320 0.000 0.000 0.205 256 K C 1.766 178.291 176.600 -0.124 0.000 1.045 256 K CA 1.354 57.589 56.287 -0.087 0.000 0.931 256 K CB -0.447 32.065 32.500 0.019 0.000 0.727 256 K HN 0.377 nan 8.250 nan 0.000 0.458 257 A N 0.281 123.050 122.820 -0.085 0.000 2.251 257 A HA 0.123 4.443 4.320 0.000 0.000 0.209 257 A C 1.813 179.341 177.584 -0.093 0.000 1.187 257 A CA 0.105 52.102 52.037 -0.068 0.000 0.823 257 A CB 0.048 19.032 19.000 -0.028 0.000 0.846 257 A HN 0.209 nan 8.150 nan 0.000 0.486 258 L N -1.527 119.599 121.223 -0.161 0.000 2.194 258 L HA 0.237 4.577 4.340 0.000 0.000 0.197 258 L C 1.401 178.168 176.870 -0.172 0.000 1.106 258 L CA 0.404 55.153 54.840 -0.152 0.000 0.785 258 L CB -0.000 41.963 42.059 -0.160 0.000 0.960 258 L HN 0.273 nan 8.230 nan 0.000 0.465 259 R N 0.372 120.706 120.500 -0.277 0.000 2.480 259 R HA 0.362 4.703 4.340 0.000 0.000 0.306 259 R C -0.559 175.609 176.300 -0.220 0.000 0.958 259 R CA -0.642 55.332 56.100 -0.210 0.000 0.861 259 R CB 1.450 31.638 30.300 -0.186 0.000 1.171 259 R HN 0.102 nan 8.270 nan 0.000 0.445 260 R N 1.776 122.196 120.500 -0.133 0.000 2.861 260 R HA -0.107 4.233 4.340 0.000 0.000 0.268 260 R C 1.031 177.280 176.300 -0.084 0.000 1.027 260 R CA 0.265 56.305 56.100 -0.100 0.000 1.163 260 R CB 0.485 30.746 30.300 -0.066 0.000 1.060 260 R HN 0.671 nan 8.270 nan 0.000 0.483 261 Q N 0.570 120.339 119.800 -0.052 0.000 2.123 261 Q HA 0.075 4.415 4.340 0.000 0.000 0.196 261 Q C -0.172 175.821 176.000 -0.011 0.000 0.958 261 Q CA 0.958 56.749 55.803 -0.020 0.000 0.841 261 Q CB 0.430 29.170 28.738 0.004 0.000 0.915 261 Q HN 0.443 nan 8.270 nan 0.000 0.455 262 L N 0.376 121.588 121.223 -0.018 0.000 2.415 262 L HA 0.515 4.855 4.340 0.000 0.000 0.256 262 L C -2.404 174.448 176.870 -0.031 0.000 1.010 262 L CA -2.601 52.229 54.840 -0.018 0.000 0.826 262 L CB 2.152 44.205 42.059 -0.010 0.000 1.405 262 L HN -0.012 nan 8.230 nan 0.000 0.410 263 P HA -0.005 nan 4.420 nan 0.000 0.271 263 P C 0.678 177.953 177.300 -0.042 0.000 1.244 263 P CA -0.301 62.769 63.100 -0.050 0.000 0.793 263 P CB 0.710 32.368 31.700 -0.070 0.000 0.984 264 V N 0.967 120.856 119.914 -0.042 0.000 2.982 264 V HA -0.183 3.937 4.120 0.000 0.000 0.265 264 V C 1.618 177.692 176.094 -0.032 0.000 1.122 264 V CA 2.695 64.974 62.300 -0.034 0.000 1.143 264 V CB -1.560 30.243 31.823 -0.034 0.000 0.726 264 V HN 0.812 nan 8.190 nan 0.000 0.507 265 T N -2.911 111.621 114.554 -0.038 0.000 3.219 265 T HA 0.086 4.436 4.350 0.000 0.000 0.249 265 T C 1.175 175.859 174.700 -0.027 0.000 1.099 265 T CA 0.251 62.331 62.100 -0.034 0.000 0.988 265 T CB -0.465 68.377 68.868 -0.044 0.000 0.999 265 T HN 0.596 nan 8.240 nan 0.000 0.550 266 R N -0.523 119.962 120.500 -0.024 0.000 3.989 266 R HA -0.156 4.184 4.340 0.000 0.000 0.335 266 R C 0.090 176.382 176.300 -0.014 0.000 1.223 266 R CA 1.313 57.403 56.100 -0.016 0.000 0.962 266 R CB -2.407 27.886 30.300 -0.012 0.000 1.393 266 R HN 0.576 nan 8.270 nan 0.000 0.554 267 T N -0.868 113.674 114.554 -0.020 0.000 2.900 267 T HA 0.450 4.800 4.350 0.000 0.000 0.303 267 T C -0.648 174.038 174.700 -0.023 0.000 1.142 267 T CA -0.903 61.188 62.100 -0.015 0.000 1.007 267 T CB 1.491 70.350 68.868 -0.015 0.000 1.156 267 T HN 0.125 nan 8.240 nan 0.000 0.490 268 K N 1.804 122.201 120.400 -0.006 0.000 2.402 268 K HA 0.254 4.574 4.320 0.000 0.000 0.265 268 K C 0.183 176.755 176.600 -0.046 0.000 0.978 268 K CA 0.064 56.351 56.287 -0.000 0.000 0.913 268 K CB 0.214 32.741 32.500 0.045 0.000 0.954 268 K HN 0.467 nan 8.250 nan 0.000 0.511 269 I N 1.710 122.224 120.570 -0.093 0.000 2.556 269 I HA -0.070 4.100 4.170 0.000 0.000 0.284 269 I C 0.429 176.375 176.117 -0.284 0.000 1.114 269 I CA 0.020 61.137 61.300 -0.306 0.000 1.418 269 I CB 0.556 38.161 38.000 -0.659 0.000 1.394 269 I HN 0.535 nan 8.210 nan 0.000 0.552 270 D N 6.179 126.430 120.400 -0.249 0.000 2.365 270 D HA 0.016 4.656 4.640 0.000 0.000 0.237 270 D C 0.368 176.561 176.300 -0.180 0.000 1.190 270 D CA -0.155 53.773 54.000 -0.120 0.000 0.867 270 D CB 0.574 41.333 40.800 -0.068 0.000 1.050 270 D HN 0.393 nan 8.370 nan 0.000 0.491 271 W N 3.030 124.330 121.300 -0.001 0.000 2.584 271 W HA 0.011 4.671 4.660 0.000 0.000 0.264 271 W C 1.990 178.509 176.519 -0.000 0.000 1.264 271 W CA -0.316 57.029 57.345 -0.001 0.000 1.306 271 W CB 0.029 29.488 29.460 -0.000 0.000 1.110 271 W HN 0.407 nan 8.180 nan 0.000 0.606 272 N N 0.759 119.564 118.700 0.175 0.000 2.120 272 N HA -0.141 4.599 4.740 0.000 0.000 0.188 272 N C 1.449 176.993 175.510 0.057 0.000 1.024 272 N CA 1.352 54.465 53.050 0.104 0.000 0.852 272 N CB -0.414 38.115 38.487 0.071 0.000 1.003 272 N HN 0.297 nan 8.380 nan 0.000 0.424 273 K N 0.909 121.319 120.400 0.017 0.000 2.057 273 K HA 0.015 4.336 4.320 0.000 0.000 0.207 273 K C 2.142 178.731 176.600 -0.017 0.000 1.049 273 K CA 0.653 56.931 56.287 -0.014 0.000 0.931 273 K CB -0.094 32.377 32.500 -0.048 0.000 0.714 273 K HN 0.140 nan 8.250 nan 0.000 0.440 274 I N 1.104 121.654 120.570 -0.033 0.000 2.264 274 I HA -0.271 3.899 4.170 0.000 0.000 0.248 274 I C 1.849 177.997 176.117 0.052 0.000 1.111 274 I CA 1.284 62.569 61.300 -0.024 0.000 1.382 274 I CB -0.042 37.905 38.000 -0.088 0.000 1.060 274 I HN 0.143 nan 8.210 nan 0.000 0.418 275 L N -0.284 120.993 121.223 0.090 0.000 2.591 275 L HA 0.072 4.412 4.340 0.000 0.000 0.228 275 L C 0.672 177.572 176.870 0.051 0.000 1.133 275 L CA -0.101 54.791 54.840 0.087 0.000 0.880 275 L CB -0.213 41.912 42.059 0.110 0.000 1.033 275 L HN 0.255 nan 8.230 nan 0.000 0.450 276 S N 0.000 115.721 115.700 0.035 0.000 2.498 276 S HA 0.000 4.470 4.470 0.000 0.000 0.327 276 S CA 0.000 58.213 58.200 0.022 0.000 1.107 276 S CB 0.000 63.213 63.200 0.022 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517