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 1uzy_1_B DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNNDLTL QGAAIITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYTKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG VFNNSKQDNS YQTLAVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILL AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFHASLPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.308 62.300 0.014 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 E N 3.304 123.504 120.200 -0.001 0.000 1.941 2 E HA 0.567 4.918 4.350 0.001 0.000 0.275 2 E C -0.414 176.167 176.600 -0.033 0.000 1.113 2 E CA 0.228 56.629 56.400 0.001 0.000 0.878 2 E CB 0.727 30.413 29.700 -0.024 0.000 1.070 2 E HN 0.763 nan 8.360 nan 0.000 0.399 3 T N 4.152 118.693 114.554 -0.021 0.000 2.912 3 T HA 0.640 4.991 4.350 0.001 0.000 0.288 3 T C -1.015 173.648 174.700 -0.061 0.000 1.030 3 T CA -0.608 61.440 62.100 -0.087 0.000 1.020 3 T CB 0.977 69.807 68.868 -0.063 0.000 1.056 3 T HN 0.468 nan 8.240 nan 0.000 0.480 4 I N 2.007 122.489 120.570 -0.145 0.000 2.752 4 I HA 0.701 4.872 4.170 0.001 0.000 0.295 4 I C -1.369 174.690 176.117 -0.098 0.000 1.219 4 I CA -0.039 61.254 61.300 -0.012 0.000 1.030 4 I CB 2.023 40.097 38.000 0.123 0.000 1.259 4 I HN 0.793 nan 8.210 nan 0.000 0.423 5 S N 5.656 121.365 115.700 0.015 0.000 2.565 5 S HA 0.852 5.323 4.470 0.001 0.000 0.274 5 S C -1.296 173.288 174.600 -0.027 0.000 1.144 5 S CA -0.757 57.403 58.200 -0.066 0.000 0.849 5 S CB 1.142 64.346 63.200 0.007 0.000 1.103 5 S HN 1.275 nan 8.310 nan 0.000 0.455 6 F N -1.384 118.444 119.950 -0.205 0.000 2.668 6 F HA 0.914 5.442 4.527 0.001 0.000 0.309 6 F C -0.755 174.803 175.800 -0.404 0.000 1.117 6 F CA -0.809 56.955 58.000 -0.394 0.000 0.951 6 F CB 1.487 40.045 39.000 -0.736 0.000 1.323 6 F HN 0.828 nan 8.300 nan 0.000 0.451 7 S N 1.678 117.256 115.700 -0.203 0.000 2.689 7 S HA 0.690 5.160 4.470 0.001 0.000 0.274 7 S C -2.087 172.318 174.600 -0.325 0.000 1.176 7 S CA -0.382 57.718 58.200 -0.167 0.000 1.014 7 S CB 0.243 63.374 63.200 -0.114 0.000 1.071 7 S HN 0.548 nan 8.310 nan 0.000 0.478 8 F N 3.618 123.627 119.950 0.099 0.000 2.347 8 F HA 0.309 4.836 4.527 0.001 0.000 0.366 8 F C 1.639 177.361 175.800 -0.130 0.000 1.107 8 F CA -0.682 57.281 58.000 -0.063 0.000 1.058 8 F CB 1.741 40.628 39.000 -0.189 0.000 1.236 8 F HN 0.672 nan 8.300 nan 0.000 0.456 9 S N 1.058 116.778 115.700 0.032 0.000 2.453 9 S HA 0.034 4.505 4.470 0.001 0.000 0.231 9 S C 0.219 174.808 174.600 -0.018 0.000 1.005 9 S CA 0.600 58.813 58.200 0.022 0.000 0.949 9 S CB -0.501 62.712 63.200 0.021 0.000 0.774 9 S HN 0.757 nan 8.310 nan 0.000 0.510 10 E N -1.177 118.960 120.200 -0.105 0.000 2.429 10 E HA 0.547 4.898 4.350 0.001 0.000 0.280 10 E C -1.796 174.627 176.600 -0.295 0.000 1.068 10 E CA -1.149 55.156 56.400 -0.158 0.000 0.837 10 E CB 0.225 29.948 29.700 0.038 0.000 1.357 10 E HN 0.109 nan 8.360 nan 0.000 0.455 11 F N 0.807 120.861 119.950 0.172 0.000 2.450 11 F HA 0.353 4.880 4.527 0.001 0.000 0.332 11 F C 0.039 175.895 175.800 0.092 0.000 1.093 11 F CA -0.659 57.405 58.000 0.106 0.000 1.003 11 F CB 1.839 40.850 39.000 0.017 0.000 1.151 11 F HN 0.454 nan 8.300 nan 0.000 0.474 12 E N 2.225 122.583 120.200 0.263 0.000 2.176 12 E HA 0.484 4.834 4.350 0.001 0.000 0.267 12 E C -3.014 173.665 176.600 0.132 0.000 0.893 12 E CA -2.618 53.885 56.400 0.172 0.000 0.761 12 E CB 1.610 31.400 29.700 0.149 0.000 1.133 12 E HN 0.194 nan 8.360 nan 0.000 0.409 13 P HA 0.059 nan 4.420 nan 0.000 0.260 13 P C 0.607 177.938 177.300 0.051 0.000 1.207 13 P CA 1.147 64.282 63.100 0.058 0.000 0.780 13 P CB 0.596 32.325 31.700 0.047 0.000 0.789 14 G N 3.010 111.833 108.800 0.039 0.000 2.231 14 G HA2 -0.225 3.735 3.960 0.001 0.000 0.206 14 G HA3 -0.225 3.735 3.960 0.001 0.000 0.206 14 G C 0.442 175.369 174.900 0.046 0.000 0.996 14 G CA -0.571 44.549 45.100 0.034 0.000 0.645 14 G HN 0.625 nan 8.290 nan 0.000 0.498 15 N N 1.659 120.404 118.700 0.075 0.000 2.347 15 N HA -0.016 4.725 4.740 0.001 0.000 0.278 15 N C 1.136 176.687 175.510 0.069 0.000 1.367 15 N CA 0.527 53.643 53.050 0.110 0.000 0.898 15 N CB -0.023 38.574 38.487 0.183 0.000 1.203 15 N HN 0.396 nan 8.380 nan 0.000 0.491 16 N N 2.659 121.391 118.700 0.053 0.000 2.573 16 N HA -0.102 4.638 4.740 0.001 0.000 0.187 16 N C -0.007 175.494 175.510 -0.017 0.000 1.107 16 N CA 0.597 53.653 53.050 0.010 0.000 0.918 16 N CB 0.257 38.745 38.487 0.003 0.000 0.966 16 N HN 0.614 nan 8.380 nan 0.000 0.448 17 D N 0.344 120.765 120.400 0.036 0.000 2.349 17 D HA 0.109 4.750 4.640 0.001 0.000 0.215 17 D C 0.403 176.657 176.300 -0.077 0.000 1.016 17 D CA 0.312 54.293 54.000 -0.032 0.000 0.870 17 D CB 0.871 41.791 40.800 0.199 0.000 0.917 17 D HN 0.214 nan 8.370 nan 0.000 0.524 18 L N 0.390 121.595 121.223 -0.030 0.000 2.365 18 L HA 0.312 4.653 4.340 0.001 0.000 0.273 18 L C -0.157 176.671 176.870 -0.070 0.000 1.000 18 L CA -0.395 54.407 54.840 -0.063 0.000 0.819 18 L CB 2.405 44.389 42.059 -0.125 0.000 1.284 18 L HN -0.348 nan 8.230 nan 0.000 0.418 19 T N 4.227 118.741 114.554 -0.066 0.000 2.758 19 T HA 0.515 4.865 4.350 0.001 0.000 0.285 19 T C -0.115 174.545 174.700 -0.066 0.000 0.981 19 T CA -0.395 61.667 62.100 -0.063 0.000 0.965 19 T CB 0.710 69.543 68.868 -0.059 0.000 0.927 19 T HN 0.260 nan 8.240 nan 0.000 0.448 20 L N 4.040 125.219 121.223 -0.073 0.000 2.289 20 L HA 0.481 4.822 4.340 0.001 0.000 0.285 20 L C 0.395 177.222 176.870 -0.071 0.000 1.049 20 L CA -0.634 54.155 54.840 -0.085 0.000 0.804 20 L CB 0.917 42.921 42.059 -0.092 0.000 1.195 20 L HN 0.503 nan 8.230 nan 0.000 0.428 21 Q N 1.557 121.313 119.800 -0.074 0.000 2.413 21 Q HA 0.640 4.981 4.340 0.001 0.000 0.276 21 Q C 0.422 176.373 176.000 -0.081 0.000 1.099 21 Q CA -0.297 55.465 55.803 -0.069 0.000 0.814 21 Q CB 2.562 31.266 28.738 -0.057 0.000 1.379 21 Q HN 0.805 nan 8.270 nan 0.000 0.436 22 G N 1.189 109.941 108.800 -0.080 0.000 2.550 22 G HA2 -0.381 3.580 3.960 0.001 0.000 0.277 22 G HA3 -0.381 3.580 3.960 0.001 0.000 0.277 22 G C 0.540 175.391 174.900 -0.082 0.000 1.190 22 G CA 0.202 45.249 45.100 -0.088 0.000 0.971 22 G HN 0.866 nan 8.290 nan 0.000 0.559 23 A N 0.460 123.229 122.820 -0.086 0.000 2.208 23 A HA 0.666 4.986 4.320 0.001 0.000 0.209 23 A C 1.750 179.290 177.584 -0.073 0.000 1.161 23 A CA 1.715 53.708 52.037 -0.074 0.000 0.782 23 A CB -0.733 18.226 19.000 -0.069 0.000 0.816 23 A HN 2.445 nan 8.150 nan 0.000 0.477 24 A N 0.688 123.455 122.820 -0.090 0.000 2.546 24 A HA 0.467 4.787 4.320 0.001 0.000 0.243 24 A C 0.251 177.776 177.584 -0.098 0.000 1.063 24 A CA 0.474 52.447 52.037 -0.106 0.000 0.757 24 A CB -0.576 18.343 19.000 -0.135 0.000 0.991 24 A HN 1.125 nan 8.150 nan 0.000 0.503 25 I N -0.852 119.657 120.570 -0.101 0.000 3.095 25 I HA 0.733 4.903 4.170 0.001 0.000 0.310 25 I C -1.057 175.003 176.117 -0.096 0.000 1.196 25 I CA -1.193 60.058 61.300 -0.081 0.000 0.985 25 I CB 2.190 40.160 38.000 -0.049 0.000 1.250 25 I HN 0.430 nan 8.210 nan 0.000 0.446 26 I N 2.813 123.345 120.570 -0.064 0.000 2.389 26 I HA 0.335 4.506 4.170 0.001 0.000 0.288 26 I C 0.483 176.608 176.117 0.015 0.000 0.999 26 I CA -0.552 60.727 61.300 -0.035 0.000 1.129 26 I CB 2.198 40.194 38.000 -0.006 0.000 1.288 26 I HN 0.803 nan 8.210 nan 0.000 0.444 27 T N 1.976 116.552 114.554 0.036 0.000 2.828 27 T HA 0.139 4.490 4.350 0.001 0.000 0.290 27 T C 0.928 175.671 174.700 0.071 0.000 1.019 27 T CA -0.584 61.546 62.100 0.050 0.000 1.031 27 T CB 1.235 70.138 68.868 0.058 0.000 1.001 27 T HN 0.482 nan 8.240 nan 0.000 0.531 28 Q N 0.882 120.718 119.800 0.062 0.000 2.170 28 Q HA -0.074 4.267 4.340 0.001 0.000 0.203 28 Q C 2.521 178.569 176.000 0.081 0.000 0.976 28 Q CA 1.761 57.602 55.803 0.065 0.000 0.858 28 Q CB -0.745 28.024 28.738 0.051 0.000 0.907 28 Q HN 0.958 nan 8.270 nan 0.000 0.433 29 S N -0.869 114.885 115.700 0.089 0.000 2.603 29 S HA 0.148 4.618 4.470 0.001 0.000 0.229 29 S C 1.355 176.038 174.600 0.139 0.000 0.972 29 S CA 0.638 58.901 58.200 0.105 0.000 0.935 29 S CB -0.048 63.217 63.200 0.108 0.000 0.769 29 S HN 0.488 nan 8.310 nan 0.000 0.536 30 G N -0.084 108.807 108.800 0.152 0.000 2.132 30 G HA2 -0.208 3.753 3.960 0.001 0.000 0.234 30 G HA3 -0.208 3.753 3.960 0.001 0.000 0.234 30 G C -0.093 174.986 174.900 0.299 0.000 0.989 30 G CA -0.051 45.173 45.100 0.208 0.000 0.676 30 G HN 0.683 nan 8.290 nan 0.000 0.522 31 V N 0.991 121.042 119.914 0.228 0.000 2.427 31 V HA 0.652 4.773 4.120 0.001 0.000 0.286 31 V C 0.472 176.596 176.094 0.050 0.000 1.034 31 V CA -0.849 61.560 62.300 0.182 0.000 0.893 31 V CB 1.732 33.615 31.823 0.100 0.000 0.982 31 V HN 0.441 nan 8.190 nan 0.000 0.452 32 L N 5.424 126.601 121.223 -0.077 0.000 2.268 32 L HA 0.394 4.734 4.340 0.001 0.000 0.289 32 L C 0.169 176.899 176.870 -0.233 0.000 1.064 32 L CA 0.418 55.053 54.840 -0.341 0.000 0.824 32 L CB 0.672 42.200 42.059 -0.886 0.000 1.202 32 L HN 0.697 nan 8.230 nan 0.000 0.433 33 Q N 5.306 125.015 119.800 -0.153 0.000 2.441 33 Q HA 0.222 4.563 4.340 0.001 0.000 0.234 33 Q C 0.921 176.864 176.000 -0.096 0.000 1.078 33 Q CA -0.190 55.556 55.803 -0.095 0.000 0.907 33 Q CB 1.228 29.938 28.738 -0.047 0.000 1.269 33 Q HN 0.806 nan 8.270 nan 0.000 0.502 34 L N 0.957 122.125 121.223 -0.092 0.000 2.083 34 L HA -0.103 4.238 4.340 0.001 0.000 0.209 34 L C 1.214 178.052 176.870 -0.052 0.000 1.083 34 L CA 1.099 55.879 54.840 -0.099 0.000 0.752 34 L CB -0.258 41.736 42.059 -0.109 0.000 0.899 34 L HN 0.576 nan 8.230 nan 0.000 0.433 35 T N -2.985 111.586 114.554 0.029 0.000 2.885 35 T HA 0.264 4.615 4.350 0.001 0.000 0.285 35 T C -0.292 174.431 174.700 0.039 0.000 1.019 35 T CA -0.948 61.183 62.100 0.051 0.000 1.010 35 T CB 2.215 71.192 68.868 0.181 0.000 1.022 35 T HN -0.039 nan 8.240 nan 0.000 0.466 36 K N 2.098 122.507 120.400 0.015 0.000 2.530 36 K HA 0.065 4.385 4.320 0.001 0.000 0.280 36 K C -0.569 176.050 176.600 0.032 0.000 1.004 36 K CA -0.089 56.203 56.287 0.008 0.000 1.071 36 K CB 0.100 32.592 32.500 -0.013 0.000 0.876 36 K HN 0.489 nan 8.250 nan 0.000 0.487 37 I N 4.577 125.162 120.570 0.025 0.000 2.355 37 I HA 0.146 4.316 4.170 0.001 0.000 0.288 37 I C 0.259 176.396 176.117 0.034 0.000 0.999 37 I CA -0.657 60.665 61.300 0.036 0.000 1.163 37 I CB 1.035 39.052 38.000 0.029 0.000 1.316 37 I HN 0.725 nan 8.210 nan 0.000 0.454 38 N N 4.782 123.511 118.700 0.048 0.000 2.371 38 N HA -0.016 4.724 4.740 0.001 0.000 0.243 38 N C 1.310 176.844 175.510 0.040 0.000 1.287 38 N CA -0.457 52.620 53.050 0.045 0.000 0.911 38 N CB 0.689 39.216 38.487 0.066 0.000 1.142 38 N HN 0.485 nan 8.380 nan 0.000 0.451 39 Q N 1.451 121.272 119.800 0.034 0.000 2.234 39 Q HA -0.211 4.129 4.340 0.001 0.000 0.206 39 Q C 0.426 176.448 176.000 0.036 0.000 0.980 39 Q CA 1.601 57.423 55.803 0.031 0.000 0.869 39 Q CB -0.757 27.996 28.738 0.026 0.000 0.912 39 Q HN 0.692 nan 8.270 nan 0.000 0.436 40 N N 0.257 118.984 118.700 0.045 0.000 2.434 40 N HA 0.121 4.862 4.740 0.001 0.000 0.196 40 N C 0.969 176.507 175.510 0.047 0.000 1.183 40 N CA 0.780 53.859 53.050 0.048 0.000 0.849 40 N CB -0.011 38.511 38.487 0.059 0.000 0.992 40 N HN 0.417 nan 8.380 nan 0.000 0.460 41 G N -0.736 108.091 108.800 0.044 0.000 2.184 41 G HA2 -0.262 3.699 3.960 0.001 0.000 0.264 41 G HA3 -0.262 3.699 3.960 0.001 0.000 0.264 41 G C -0.181 174.741 174.900 0.036 0.000 0.975 41 G CA 0.485 45.608 45.100 0.038 0.000 0.642 41 G HN 0.268 nan 8.290 nan 0.000 0.536 42 M N 1.365 121.000 119.600 0.058 0.000 2.318 42 M HA 0.405 4.885 4.480 0.001 0.000 0.347 42 M C -2.262 174.096 176.300 0.096 0.000 1.175 42 M CA -3.041 52.300 55.300 0.070 0.000 1.075 42 M CB 0.908 33.598 32.600 0.150 0.000 1.614 42 M HN -0.004 nan 8.290 nan 0.000 0.456 43 P HA 0.267 nan 4.420 nan 0.000 0.276 43 P C -0.988 176.434 177.300 0.204 0.000 1.235 43 P CA -0.270 62.899 63.100 0.114 0.000 0.772 43 P CB 0.541 32.284 31.700 0.071 0.000 0.871 44 A N 5.348 128.265 122.820 0.161 0.000 2.316 44 A HA 0.522 4.843 4.320 0.001 0.000 0.284 44 A C 0.342 178.057 177.584 0.220 0.000 1.115 44 A CA -0.809 51.329 52.037 0.169 0.000 0.812 44 A CB 0.185 19.206 19.000 0.036 0.000 1.064 44 A HN 0.664 nan 8.150 nan 0.000 0.489 45 W N 0.591 121.945 121.300 0.090 0.000 2.089 45 W HA 0.461 5.122 4.660 0.001 0.000 0.362 45 W C -0.267 176.308 176.519 0.093 0.000 1.362 45 W CA -0.202 57.197 57.345 0.091 0.000 1.460 45 W CB -0.419 29.075 29.460 0.057 0.000 1.204 45 W HN 0.823 nan 8.180 nan 0.000 0.657 46 D N 0.403 120.962 120.400 0.265 0.000 2.708 46 D HA -0.222 4.418 4.640 0.001 0.000 0.236 46 D C -0.942 175.320 176.300 -0.063 0.000 1.146 46 D CA 1.397 55.457 54.000 0.100 0.000 0.662 46 D CB -1.050 39.571 40.800 -0.297 0.000 1.059 46 D HN 0.538 nan 8.370 nan 0.000 0.428 47 S N -0.391 115.303 115.700 -0.009 0.000 2.500 47 S HA 0.788 5.258 4.470 0.001 0.000 0.301 47 S C -0.672 173.877 174.600 -0.085 0.000 1.092 47 S CA -0.175 57.990 58.200 -0.058 0.000 1.030 47 S CB 1.682 64.873 63.200 -0.014 0.000 1.031 47 S HN 0.172 nan 8.310 nan 0.000 0.483 48 T N 3.015 117.494 114.554 -0.125 0.000 2.928 48 T HA 0.724 5.075 4.350 0.001 0.000 0.296 48 T C -0.270 174.348 174.700 -0.137 0.000 1.000 48 T CA -0.688 61.318 62.100 -0.157 0.000 0.989 48 T CB 1.486 70.232 68.868 -0.204 0.000 1.005 48 T HN 0.843 nan 8.240 nan 0.000 0.442 49 G N 2.239 110.954 108.800 -0.142 0.000 2.667 49 G HA2 0.789 4.749 3.960 0.001 0.000 0.298 49 G HA3 0.789 4.749 3.960 0.001 0.000 0.298 49 G C -1.385 173.430 174.900 -0.142 0.000 1.377 49 G CA -0.924 44.099 45.100 -0.128 0.000 0.964 49 G HN 0.637 nan 8.290 nan 0.000 0.493 50 R N -0.517 119.911 120.500 -0.120 0.000 2.831 50 R HA 0.828 5.169 4.340 0.001 0.000 0.266 50 R C -1.456 174.787 176.300 -0.096 0.000 1.051 50 R CA -0.936 55.109 56.100 -0.092 0.000 0.943 50 R CB 2.231 32.515 30.300 -0.027 0.000 1.228 50 R HN 0.534 nan 8.270 nan 0.000 0.467 51 T N 0.940 115.442 114.554 -0.086 0.000 2.993 51 T HA 0.569 4.920 4.350 0.001 0.000 0.312 51 T C -1.604 173.084 174.700 -0.021 0.000 1.115 51 T CA -0.584 61.460 62.100 -0.094 0.000 1.027 51 T CB 0.953 69.707 68.868 -0.190 0.000 1.116 51 T HN 0.341 nan 8.240 nan 0.000 0.464 52 L N 3.863 125.096 121.223 0.016 0.000 2.362 52 L HA 0.548 4.889 4.340 0.001 0.000 0.271 52 L C -0.896 176.030 176.870 0.092 0.000 1.002 52 L CA -1.319 53.546 54.840 0.043 0.000 0.818 52 L CB 1.806 43.857 42.059 -0.013 0.000 1.298 52 L HN 0.648 nan 8.230 nan 0.000 0.420 53 Y N 1.183 121.465 120.300 -0.030 0.000 2.442 53 Y HA -0.015 4.536 4.550 0.001 0.000 0.330 53 Y C 1.627 177.466 175.900 -0.102 0.000 1.129 53 Y CA -0.101 57.892 58.100 -0.179 0.000 1.365 53 Y CB 1.278 39.522 38.460 -0.360 0.000 1.233 53 Y HN 0.781 nan 8.280 nan 0.000 0.529 54 T N 1.342 115.585 114.554 -0.519 0.000 2.929 54 T HA -0.050 4.301 4.350 0.001 0.000 0.271 54 T C 0.321 174.813 174.700 -0.348 0.000 1.085 54 T CA 0.802 62.677 62.100 -0.376 0.000 1.125 54 T CB -0.143 68.529 68.868 -0.326 0.000 0.874 54 T HN 0.289 nan 8.240 nan 0.000 0.494 55 K N 3.025 123.107 120.400 -0.529 0.000 2.183 55 K HA 0.419 4.740 4.320 0.001 0.000 0.274 55 K C -2.603 174.053 176.600 0.093 0.000 1.009 55 K CA -2.881 53.311 56.287 -0.159 0.000 0.888 55 K CB 1.252 33.700 32.500 -0.086 0.000 1.078 55 K HN 0.227 nan 8.250 nan 0.000 0.459 56 P HA 0.145 nan 4.420 nan 0.000 0.274 56 P C -0.473 177.066 177.300 0.399 0.000 1.237 56 P CA -0.435 62.834 63.100 0.281 0.000 0.793 56 P CB 0.793 32.681 31.700 0.313 0.000 0.977 57 V N 2.304 122.373 119.914 0.258 0.000 2.448 57 V HA 0.186 4.306 4.120 0.001 0.000 0.295 57 V C 0.370 176.317 176.094 -0.245 0.000 1.025 57 V CA -0.618 61.718 62.300 0.060 0.000 0.859 57 V CB 0.866 32.708 31.823 0.032 0.000 0.988 57 V HN 0.625 nan 8.190 nan 0.000 0.431 58 H N 5.178 123.717 119.070 -0.885 0.000 3.067 58 H HA 0.258 4.814 4.556 0.001 0.000 0.265 58 H C 0.526 175.561 175.328 -0.488 0.000 1.234 58 H CA -0.709 54.542 56.048 -1.328 0.000 1.452 58 H CB 0.703 29.494 29.762 -1.617 0.000 1.527 58 H HN 0.545 nan 8.280 nan 0.000 0.486 59 I N 5.538 126.057 120.570 -0.085 0.000 2.584 59 I HA -0.068 4.103 4.170 0.001 0.000 0.255 59 I C 0.552 176.812 176.117 0.237 0.000 1.145 59 I CA 0.888 62.260 61.300 0.120 0.000 1.462 59 I CB -0.412 37.724 38.000 0.226 0.000 1.102 59 I HN 0.618 nan 8.210 nan 0.000 0.433 60 W N 0.745 121.997 121.300 -0.080 0.000 3.005 60 W HA 0.470 5.130 4.660 0.001 0.000 0.343 60 W C -2.132 174.394 176.519 0.012 0.000 1.243 60 W CA -1.415 55.888 57.345 -0.070 0.000 1.186 60 W CB 0.991 30.472 29.460 0.034 0.000 1.453 60 W HN -0.108 nan 8.180 nan 0.000 0.575 61 D N 1.991 122.394 120.400 0.005 0.000 2.549 61 D HA 0.340 4.981 4.640 0.001 0.000 0.251 61 D C 1.353 177.612 176.300 -0.068 0.000 1.153 61 D CA -0.502 53.443 54.000 -0.092 0.000 0.861 61 D CB 1.611 42.417 40.800 0.010 0.000 1.207 61 D HN 0.371 nan 8.370 nan 0.000 0.543 62 M N 1.398 120.795 119.600 -0.338 0.000 2.229 62 M HA -0.037 4.444 4.480 0.001 0.000 0.264 62 M C 1.112 177.454 176.300 0.070 0.000 1.063 62 M CA 1.275 56.526 55.300 -0.081 0.000 1.114 62 M CB -0.532 31.962 32.600 -0.177 0.000 1.387 62 M HN 0.204 nan 8.290 nan 0.000 0.420 63 T N 1.350 115.921 114.554 0.028 0.000 2.622 63 T HA -0.141 4.209 4.350 0.001 0.000 0.266 63 T C 2.035 176.778 174.700 0.072 0.000 1.047 63 T CA 2.671 64.801 62.100 0.050 0.000 1.159 63 T CB -0.700 68.192 68.868 0.039 0.000 0.863 63 T HN 0.746 nan 8.240 nan 0.000 0.422 64 T N -1.444 113.156 114.554 0.077 0.000 3.035 64 T HA 0.358 4.709 4.350 0.001 0.000 0.259 64 T C 1.831 176.598 174.700 0.112 0.000 1.078 64 T CA 0.960 63.108 62.100 0.080 0.000 1.132 64 T CB -0.221 68.685 68.868 0.063 0.000 0.900 64 T HN 0.633 nan 8.240 nan 0.000 0.480 65 G N 1.953 110.857 108.800 0.173 0.000 2.143 65 G HA2 -0.235 3.726 3.960 0.001 0.000 0.249 65 G HA3 -0.235 3.726 3.960 0.001 0.000 0.249 65 G C 0.210 175.234 174.900 0.207 0.000 0.981 65 G CA 0.306 45.546 45.100 0.234 0.000 0.665 65 G HN 1.182 nan 8.290 nan 0.000 0.528 66 T N -1.651 113.007 114.554 0.172 0.000 2.897 66 T HA 0.642 4.992 4.350 0.001 0.000 0.294 66 T C 0.028 174.837 174.700 0.182 0.000 1.004 66 T CA -0.247 61.928 62.100 0.124 0.000 1.106 66 T CB 2.629 71.531 68.868 0.056 0.000 0.949 66 T HN 0.884 nan 8.240 nan 0.000 0.520 67 V N 2.271 122.275 119.914 0.150 0.000 2.540 67 V HA 0.708 4.829 4.120 0.001 0.000 0.302 67 V C 0.623 176.813 176.094 0.160 0.000 1.035 67 V CA -1.254 61.165 62.300 0.199 0.000 0.873 67 V CB 1.315 33.250 31.823 0.186 0.000 0.992 67 V HN 1.322 nan 8.190 nan 0.000 0.428 68 A N 3.483 126.415 122.820 0.187 0.000 2.351 68 A HA 0.696 5.016 4.320 0.001 0.000 0.257 68 A C 0.405 178.161 177.584 0.286 0.000 1.087 68 A CA -0.102 52.039 52.037 0.173 0.000 0.798 68 A CB 0.432 19.515 19.000 0.139 0.000 1.033 68 A HN 0.768 nan 8.150 nan 0.000 0.488 69 S N -0.060 115.746 115.700 0.176 0.000 2.565 69 S HA 0.813 5.284 4.470 0.001 0.000 0.290 69 S C -0.695 174.009 174.600 0.173 0.000 1.150 69 S CA -0.245 58.007 58.200 0.086 0.000 1.058 69 S CB 0.744 63.913 63.200 -0.053 0.000 1.032 69 S HN 0.827 nan 8.310 nan 0.000 0.510 70 F N -0.449 119.559 119.950 0.096 0.000 2.711 70 F HA 0.835 5.362 4.527 0.001 0.000 0.313 70 F C -0.906 174.847 175.800 -0.079 0.000 1.141 70 F CA -1.008 56.954 58.000 -0.063 0.000 0.941 70 F CB 1.305 40.260 39.000 -0.076 0.000 1.349 70 F HN 0.544 nan 8.300 nan 0.000 0.464 71 E N 0.183 120.388 120.200 0.007 0.000 2.372 71 E HA 0.533 4.884 4.350 0.001 0.000 0.279 71 E C -2.008 174.529 176.600 -0.104 0.000 0.946 71 E CA -0.650 55.736 56.400 -0.023 0.000 0.769 71 E CB 2.630 32.275 29.700 -0.093 0.000 1.230 71 E HN 0.942 nan 8.360 nan 0.000 0.442 72 T N 2.258 116.832 114.554 0.033 0.000 2.916 72 T HA 0.640 4.990 4.350 0.001 0.000 0.305 72 T C -1.526 173.268 174.700 0.158 0.000 1.119 72 T CA -0.555 61.603 62.100 0.097 0.000 1.008 72 T CB 1.007 69.924 68.868 0.081 0.000 1.129 72 T HN 0.442 nan 8.240 nan 0.000 0.480 73 R N 2.245 122.924 120.500 0.298 0.000 2.651 73 R HA 0.747 5.088 4.340 0.001 0.000 0.278 73 R C -1.532 175.113 176.300 0.575 0.000 1.010 73 R CA -0.808 55.449 56.100 0.261 0.000 0.896 73 R CB 1.902 32.267 30.300 0.107 0.000 1.211 73 R HN 0.644 nan 8.270 nan 0.000 0.456 74 F N -2.104 117.994 119.950 0.247 0.000 2.719 74 F HA 0.612 5.139 4.527 0.001 0.000 0.309 74 F C -1.299 174.622 175.800 0.202 0.000 1.138 74 F CA -0.960 57.220 58.000 0.299 0.000 0.943 74 F CB 1.659 40.827 39.000 0.280 0.000 1.304 74 F HN 0.221 nan 8.300 nan 0.000 0.445 75 S N 1.714 117.656 115.700 0.404 0.000 2.482 75 S HA 0.849 5.319 4.470 0.001 0.000 0.303 75 S C -1.263 173.635 174.600 0.497 0.000 1.091 75 S CA -0.597 57.751 58.200 0.247 0.000 1.057 75 S CB 1.369 64.706 63.200 0.229 0.000 1.031 75 S HN 0.784 nan 8.310 nan 0.000 0.485 76 F N -0.136 119.967 119.950 0.255 0.000 2.685 76 F HA 0.891 5.418 4.527 0.001 0.000 0.315 76 F C -0.737 175.237 175.800 0.290 0.000 1.126 76 F CA -1.046 57.104 58.000 0.251 0.000 0.950 76 F CB 1.133 40.239 39.000 0.177 0.000 1.360 76 F HN 0.480 nan 8.300 nan 0.000 0.469 77 S N 1.387 117.401 115.700 0.522 0.000 2.548 77 S HA 0.804 5.274 4.470 0.001 0.000 0.276 77 S C -1.437 173.414 174.600 0.420 0.000 1.129 77 S CA -0.624 57.814 58.200 0.397 0.000 0.931 77 S CB 1.410 64.865 63.200 0.425 0.000 1.068 77 S HN 0.804 nan 8.310 nan 0.000 0.480 78 I N 2.060 122.862 120.570 0.386 0.000 2.418 78 I HA 0.441 4.612 4.170 0.001 0.000 0.287 78 I C -0.255 175.939 176.117 0.128 0.000 1.008 78 I CA -0.293 61.138 61.300 0.218 0.000 1.104 78 I CB 1.815 39.990 38.000 0.291 0.000 1.264 78 I HN 0.783 nan 8.210 nan 0.000 0.438 79 E N 6.611 126.829 120.200 0.030 0.000 2.176 79 E HA 0.351 4.701 4.350 0.001 0.000 0.267 79 E C -1.165 175.404 176.600 -0.051 0.000 0.893 79 E CA -0.635 55.767 56.400 0.002 0.000 0.761 79 E CB 1.299 30.996 29.700 -0.006 0.000 1.133 79 E HN 0.515 nan 8.360 nan 0.000 0.409 80 Q N 5.503 125.277 119.800 -0.043 0.000 2.466 80 Q HA 0.225 4.566 4.340 0.001 0.000 0.242 80 Q C -1.803 174.123 176.000 -0.124 0.000 1.046 80 Q CA -1.713 54.056 55.803 -0.057 0.000 0.841 80 Q CB 1.611 30.351 28.738 0.003 0.000 1.193 80 Q HN 0.468 nan 8.270 nan 0.000 0.508 81 P HA -0.066 nan 4.420 nan 0.000 0.245 81 P C -0.709 176.344 177.300 -0.413 0.000 1.206 81 P CA 0.571 63.426 63.100 -0.407 0.000 0.781 81 P CB 0.384 31.737 31.700 -0.578 0.000 0.994 82 Y N 0.094 120.404 120.300 0.017 0.000 2.409 82 Y HA 0.269 4.819 4.550 0.001 0.000 0.339 82 Y C 2.007 177.910 175.900 0.005 0.000 1.033 82 Y CA -0.735 57.370 58.100 0.009 0.000 1.094 82 Y CB 1.044 39.507 38.460 0.004 0.000 1.210 82 Y HN -0.244 nan 8.280 nan 0.000 0.456 83 T N -1.309 113.347 114.554 0.170 0.000 3.081 83 T HA 0.180 4.530 4.350 0.001 0.000 0.255 83 T C 0.486 175.226 174.700 0.067 0.000 1.113 83 T CA 0.128 62.279 62.100 0.086 0.000 1.082 83 T CB 0.217 69.119 68.868 0.056 0.000 0.939 83 T HN 0.592 nan 8.240 nan 0.000 0.506 84 R N 1.227 121.770 120.500 0.073 0.000 2.561 84 R HA 0.425 4.766 4.340 0.001 0.000 0.266 84 R C -3.122 173.158 176.300 -0.033 0.000 1.091 84 R CA -1.518 54.592 56.100 0.016 0.000 0.927 84 R CB 1.783 32.076 30.300 -0.012 0.000 1.240 84 R HN 0.008 nan 8.270 nan 0.000 0.449 85 P HA 0.194 nan 4.420 nan 0.000 0.312 85 P C -0.272 177.056 177.300 0.047 0.000 1.308 85 P CA -0.567 62.522 63.100 -0.019 0.000 0.743 85 P CB 0.653 32.315 31.700 -0.064 0.000 1.364 86 L N 0.927 122.201 121.223 0.085 0.000 2.485 86 L HA 0.167 4.507 4.340 0.001 0.000 0.275 86 L C -1.523 175.458 176.870 0.185 0.000 1.207 86 L CA -1.560 53.365 54.840 0.143 0.000 0.855 86 L CB -0.402 41.777 42.059 0.199 0.000 1.114 86 L HN 0.330 nan 8.230 nan 0.000 0.485 87 P HA 0.360 nan 4.420 nan 0.000 0.274 87 P C -1.112 176.334 177.300 0.243 0.000 1.237 87 P CA -0.294 62.916 63.100 0.182 0.000 0.793 87 P CB 1.626 33.408 31.700 0.136 0.000 0.977 88 A N 0.818 123.759 122.820 0.202 0.000 2.586 88 A HA 0.412 4.733 4.320 0.001 0.000 0.291 88 A C -0.213 177.515 177.584 0.240 0.000 1.062 88 A CA -0.448 51.707 52.037 0.197 0.000 0.666 88 A CB 0.673 19.647 19.000 -0.045 0.000 1.281 88 A HN 0.478 nan 8.150 nan 0.000 0.421 89 D N -0.497 120.039 120.400 0.226 0.000 2.469 89 D HA 0.416 5.056 4.640 0.001 0.000 0.240 89 D C 0.782 177.184 176.300 0.171 0.000 1.087 89 D CA 1.551 55.653 54.000 0.169 0.000 0.876 89 D CB 1.482 42.340 40.800 0.096 0.000 1.160 89 D HN 1.401 nan 8.370 nan 0.000 0.497 90 G N 0.776 109.672 108.800 0.160 0.000 2.359 90 G HA2 0.251 4.212 3.960 0.001 0.000 0.303 90 G HA3 0.251 4.212 3.960 0.001 0.000 0.303 90 G C -1.860 172.957 174.900 -0.139 0.000 1.293 90 G CA -0.486 44.701 45.100 0.144 0.000 0.964 90 G HN 0.150 nan 8.290 nan 0.000 0.531 91 L N -2.536 118.691 121.223 0.007 0.000 2.359 91 L HA 1.032 5.372 4.340 0.001 0.000 0.256 91 L C -0.347 176.573 176.870 0.083 0.000 1.026 91 L CA -1.430 53.364 54.840 -0.077 0.000 0.828 91 L CB 1.748 43.733 42.059 -0.124 0.000 1.406 91 L HN 1.787 nan 8.230 nan 0.000 0.413 92 V N 0.528 120.477 119.914 0.058 0.000 3.147 92 V HA 0.594 4.715 4.120 0.001 0.000 0.299 92 V C -1.859 174.357 176.094 0.204 0.000 1.302 92 V CA -0.501 61.919 62.300 0.199 0.000 1.015 92 V CB 2.178 34.064 31.823 0.106 0.000 1.086 92 V HN 0.921 nan 8.190 nan 0.000 0.437 93 F N 7.982 128.054 119.950 0.203 0.000 2.415 93 F HA 0.873 5.401 4.527 0.001 0.000 0.348 93 F C -0.928 175.036 175.800 0.272 0.000 1.119 93 F CA -0.940 57.133 58.000 0.121 0.000 1.069 93 F CB 1.201 40.336 39.000 0.226 0.000 1.124 93 F HN 0.535 nan 8.300 nan 0.000 0.472 94 F N 4.579 124.026 119.950 -0.839 0.000 2.599 94 F HA 0.802 5.330 4.527 0.001 0.000 0.311 94 F C -1.750 173.606 175.800 -0.739 0.000 1.076 94 F CA -1.974 55.637 58.000 -0.647 0.000 0.937 94 F CB 1.582 40.355 39.000 -0.379 0.000 1.282 94 F HN 0.336 nan 8.300 nan 0.000 0.460 95 M N 2.567 121.905 119.600 -0.437 0.000 2.259 95 M HA 0.758 5.239 4.480 0.001 0.000 0.304 95 M C -0.166 176.071 176.300 -0.105 0.000 1.019 95 M CA -0.337 54.746 55.300 -0.362 0.000 0.922 95 M CB 2.073 34.515 32.600 -0.263 0.000 1.600 95 M HN 1.117 nan 8.290 nan 0.000 0.433 96 G N 2.431 111.187 108.800 -0.074 0.000 2.570 96 G HA2 0.613 4.574 3.960 0.001 0.000 0.310 96 G HA3 0.613 4.574 3.960 0.001 0.000 0.310 96 G C -3.437 171.491 174.900 0.046 0.000 1.266 96 G CA -0.984 44.139 45.100 0.038 0.000 0.825 96 G HN 0.301 nan 8.290 nan 0.000 0.483 97 P HA 0.177 nan 4.420 nan 0.000 0.265 97 P C 0.691 178.018 177.300 0.046 0.000 1.187 97 P CA 0.271 63.411 63.100 0.067 0.000 0.766 97 P CB 0.404 32.141 31.700 0.062 0.000 0.820 98 T N -0.156 114.424 114.554 0.043 0.000 2.813 98 T HA 0.177 4.528 4.350 0.001 0.000 0.297 98 T C 0.371 175.073 174.700 0.004 0.000 1.036 98 T CA -0.624 61.489 62.100 0.021 0.000 1.044 98 T CB -0.003 68.878 68.868 0.021 0.000 0.993 98 T HN 0.481 nan 8.240 nan 0.000 0.535 99 K N -0.831 119.563 120.400 -0.009 0.000 3.209 99 K HA -0.173 4.148 4.320 0.001 0.000 0.289 99 K C 0.355 176.950 176.600 -0.009 0.000 1.191 99 K CA 0.722 56.999 56.287 -0.017 0.000 0.851 99 K CB -2.573 29.910 32.500 -0.027 0.000 1.242 99 K HN 0.957 nan 8.250 nan 0.000 0.480 100 S N 0.416 116.122 115.700 0.010 0.000 2.603 100 S HA 0.453 4.924 4.470 0.001 0.000 0.268 100 S C 0.210 174.811 174.600 0.002 0.000 1.317 100 S CA -0.704 57.504 58.200 0.014 0.000 1.012 100 S CB 1.646 64.876 63.200 0.049 0.000 0.926 100 S HN 0.094 nan 8.310 nan 0.000 0.539 101 K N 0.802 121.188 120.400 -0.023 0.000 2.295 101 K HA 0.563 4.883 4.320 0.001 0.000 0.239 101 K C -2.943 173.614 176.600 -0.072 0.000 0.991 101 K CA -2.428 53.834 56.287 -0.041 0.000 0.845 101 K CB 0.528 33.000 32.500 -0.047 0.000 1.197 101 K HN 0.392 nan 8.250 nan 0.000 0.441 102 P HA -0.025 nan 4.420 nan 0.000 0.264 102 P C -0.665 176.552 177.300 -0.137 0.000 1.183 102 P CA 0.385 63.402 63.100 -0.139 0.000 0.763 102 P CB 0.526 32.148 31.700 -0.130 0.000 0.807 103 A N 3.501 126.216 122.820 -0.174 0.000 3.033 103 A HA 0.300 4.621 4.320 0.001 0.000 0.223 103 A C 0.139 177.652 177.584 -0.118 0.000 1.797 103 A CA -0.111 51.846 52.037 -0.133 0.000 0.856 103 A CB -0.083 18.830 19.000 -0.146 0.000 1.798 103 A HN 0.448 nan 8.150 nan 0.000 0.629 104 Q N -0.138 119.612 119.800 -0.082 0.000 2.373 104 Q HA 0.362 4.702 4.340 0.001 0.000 0.255 104 Q C 0.637 176.623 176.000 -0.023 0.000 0.980 104 Q CA 0.636 56.414 55.803 -0.041 0.000 0.882 104 Q CB 0.780 29.496 28.738 -0.037 0.000 1.249 104 Q HN 0.799 nan 8.270 nan 0.000 0.438 105 G N 0.613 109.298 108.800 -0.191 0.000 2.666 105 G HA2 0.300 4.261 3.960 0.001 0.000 0.207 105 G HA3 0.300 4.261 3.960 0.001 0.000 0.207 105 G C -0.378 174.374 174.900 -0.247 0.000 1.481 105 G CA -0.009 44.868 45.100 -0.371 0.000 1.071 105 G HN 0.763 nan 8.290 nan 0.000 0.572 106 Y N -1.482 118.843 120.300 0.042 0.000 2.875 106 Y HA -0.357 4.193 4.550 0.001 0.000 0.467 106 Y C 2.408 178.288 175.900 -0.033 0.000 1.183 106 Y CA 0.716 58.811 58.100 -0.009 0.000 2.568 106 Y CB -1.381 37.075 38.460 -0.007 0.000 1.216 106 Y HN 0.683 nan 8.280 nan 0.000 0.629 107 G N -1.317 107.544 108.800 0.102 0.000 2.559 107 G HA2 -0.124 3.836 3.960 0.001 0.000 0.216 107 G HA3 -0.124 3.836 3.960 0.001 0.000 0.216 107 G C 0.580 175.512 174.900 0.052 0.000 1.126 107 G CA 1.118 46.274 45.100 0.094 0.000 0.778 107 G HN 0.516 nan 8.290 nan 0.000 0.543 108 Y N -0.261 120.196 120.300 0.261 0.000 2.490 108 Y HA 0.328 4.878 4.550 0.001 0.000 0.281 108 Y C 1.677 177.610 175.900 0.054 0.000 1.174 108 Y CA -0.826 57.355 58.100 0.135 0.000 1.295 108 Y CB -0.111 38.389 38.460 0.067 0.000 1.062 108 Y HN 0.013 nan 8.280 nan 0.000 0.522 109 L N -0.392 120.883 121.223 0.086 0.000 4.137 109 L HA -0.372 3.969 4.340 0.001 0.000 0.421 109 L C 1.483 178.246 176.870 -0.180 0.000 1.162 109 L CA 0.857 55.666 54.840 -0.051 0.000 0.978 109 L CB -2.055 39.989 42.059 -0.026 0.000 1.957 109 L HN 0.519 nan 8.230 nan 0.000 0.978 110 G N -2.100 106.601 108.800 -0.165 0.000 2.162 110 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 110 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 110 G C 0.481 175.131 174.900 -0.417 0.000 0.976 110 G CA 0.386 45.329 45.100 -0.262 0.000 0.655 110 G HN 0.316 nan 8.290 nan 0.000 0.533 111 V N -1.238 118.385 119.914 -0.486 0.000 3.307 111 V HA 0.484 4.605 4.120 0.001 0.000 0.244 111 V C 0.894 176.470 176.094 -0.863 0.000 1.196 111 V CA 1.023 62.816 62.300 -0.846 0.000 1.132 111 V CB -0.052 31.078 31.823 -1.156 0.000 0.875 111 V HN 0.219 nan 8.190 nan 0.000 0.468 112 F N -0.027 119.790 119.950 -0.221 0.000 2.594 112 F HA 0.521 5.048 4.527 0.001 0.000 0.335 112 F C 1.132 176.854 175.800 -0.130 0.000 1.058 112 F CA -0.846 57.007 58.000 -0.246 0.000 0.981 112 F CB 0.827 39.559 39.000 -0.446 0.000 1.289 112 F HN -0.253 nan 8.300 nan 0.000 0.490 113 N N 0.102 118.896 118.700 0.156 0.000 2.294 113 N HA 0.091 4.832 4.740 0.001 0.000 0.186 113 N C -0.772 174.413 175.510 -0.541 0.000 1.107 113 N CA 0.259 53.220 53.050 -0.149 0.000 0.884 113 N CB -0.048 38.423 38.487 -0.026 0.000 1.030 113 N HN 0.749 nan 8.380 nan 0.000 0.482 114 N N -2.002 116.394 118.700 -0.506 0.000 3.339 114 N HA 0.032 4.773 4.740 0.001 0.000 0.275 114 N C 0.022 175.325 175.510 -0.344 0.000 1.514 114 N CA -0.332 52.341 53.050 -0.629 0.000 0.879 114 N CB 0.227 38.555 38.487 -0.266 0.000 1.557 114 N HN -0.205 nan 8.380 nan 0.000 0.524 115 S N -1.830 113.688 115.700 -0.302 0.000 2.562 115 S HA 0.022 4.493 4.470 0.001 0.000 0.221 115 S C 0.572 175.003 174.600 -0.283 0.000 0.975 115 S CA 0.030 57.936 58.200 -0.490 0.000 0.918 115 S CB -0.367 62.490 63.200 -0.571 0.000 0.772 115 S HN 0.633 nan 8.310 nan 0.000 0.531 116 K N 1.754 122.076 120.400 -0.130 0.000 2.355 116 K HA 0.070 4.391 4.320 0.001 0.000 0.270 116 K C -0.078 176.512 176.600 -0.017 0.000 1.003 116 K CA -0.297 55.962 56.287 -0.048 0.000 0.957 116 K CB 0.411 32.912 32.500 0.001 0.000 0.939 116 K HN 0.339 nan 8.250 nan 0.000 0.482 117 Q N 2.837 122.627 119.800 -0.016 0.000 2.279 117 Q HA 0.043 4.384 4.340 0.001 0.000 0.256 117 Q C -1.379 174.679 176.000 0.097 0.000 0.937 117 Q CA -0.081 55.729 55.803 0.012 0.000 0.933 117 Q CB 0.910 29.640 28.738 -0.013 0.000 1.189 117 Q HN 0.531 nan 8.270 nan 0.000 0.417 118 D N 2.948 123.482 120.400 0.223 0.000 2.890 118 D HA 0.026 4.666 4.640 0.001 0.000 0.233 118 D C 0.417 176.819 176.300 0.170 0.000 1.306 118 D CA -0.360 53.724 54.000 0.140 0.000 0.929 118 D CB 1.063 41.857 40.800 -0.009 0.000 1.512 118 D HN 0.800 nan 8.370 nan 0.000 0.568 119 N N 2.008 120.763 118.700 0.092 0.000 2.348 119 N HA -0.190 4.551 4.740 0.001 0.000 0.185 119 N C 1.221 176.782 175.510 0.084 0.000 1.019 119 N CA 0.828 53.936 53.050 0.096 0.000 0.880 119 N CB -0.146 38.378 38.487 0.062 0.000 0.965 119 N HN 0.197 nan 8.380 nan 0.000 0.437 120 S N -0.723 114.982 115.700 0.009 0.000 2.469 120 S HA -0.066 4.405 4.470 0.001 0.000 0.238 120 S C 1.275 175.860 174.600 -0.025 0.000 0.998 120 S CA 0.231 58.405 58.200 -0.044 0.000 0.957 120 S CB -0.417 62.702 63.200 -0.136 0.000 0.764 120 S HN 0.377 nan 8.310 nan 0.000 0.514 121 Y N 1.142 121.481 120.300 0.066 0.000 2.200 121 Y HA 0.076 4.626 4.550 0.001 0.000 0.290 121 Y C 1.606 177.551 175.900 0.075 0.000 1.137 121 Y CA 1.186 59.337 58.100 0.085 0.000 1.163 121 Y CB -0.410 38.169 38.460 0.198 0.000 0.988 121 Y HN 0.309 nan 8.280 nan 0.000 0.518 122 Q N 0.386 120.338 119.800 0.253 0.000 2.435 122 Q HA -0.199 4.142 4.340 0.001 0.000 0.312 122 Q C -0.780 175.321 176.000 0.167 0.000 1.333 122 Q CA 0.813 56.723 55.803 0.178 0.000 0.883 122 Q CB -1.794 27.032 28.738 0.146 0.000 1.170 122 Q HN 0.254 nan 8.270 nan 0.000 0.443 123 T N 0.578 115.250 114.554 0.197 0.000 2.861 123 T HA 0.646 4.997 4.350 0.001 0.000 0.287 123 T C -0.991 173.805 174.700 0.160 0.000 1.003 123 T CA -0.677 61.506 62.100 0.139 0.000 0.977 123 T CB 1.617 70.504 68.868 0.033 0.000 0.996 123 T HN 0.238 nan 8.240 nan 0.000 0.448 124 L N 3.100 124.393 121.223 0.116 0.000 2.362 124 L HA 0.927 5.268 4.340 0.001 0.000 0.275 124 L C -0.881 176.077 176.870 0.148 0.000 0.998 124 L CA -0.345 54.578 54.840 0.138 0.000 0.820 124 L CB 1.015 43.142 42.059 0.114 0.000 1.270 124 L HN 0.848 nan 8.230 nan 0.000 0.415 125 A N 3.910 126.853 122.820 0.205 0.000 2.587 125 A HA 0.832 5.152 4.320 0.001 0.000 0.293 125 A C -1.813 175.926 177.584 0.259 0.000 1.087 125 A CA -0.579 51.593 52.037 0.225 0.000 0.692 125 A CB 1.970 21.092 19.000 0.203 0.000 1.291 125 A HN 0.478 nan 8.150 nan 0.000 0.407 126 V N 2.378 122.488 119.914 0.325 0.000 2.349 126 V HA 0.394 4.515 4.120 0.001 0.000 0.284 126 V C -0.128 176.018 176.094 0.087 0.000 1.014 126 V CA -0.372 62.058 62.300 0.217 0.000 0.826 126 V CB 1.004 33.034 31.823 0.345 0.000 1.009 126 V HN 1.013 nan 8.190 nan 0.000 0.431 127 E N 3.983 124.124 120.200 -0.098 0.000 2.250 127 E HA 0.683 5.033 4.350 0.001 0.000 0.269 127 E C -1.480 174.791 176.600 -0.549 0.000 1.018 127 E CA -0.746 55.583 56.400 -0.119 0.000 0.873 127 E CB 1.678 31.394 29.700 0.027 0.000 1.134 127 E HN 0.411 nan 8.360 nan 0.000 0.403 128 F N 1.074 121.088 119.950 0.105 0.000 2.564 128 F HA 0.214 4.742 4.527 0.001 0.000 0.361 128 F C -0.398 175.455 175.800 0.089 0.000 1.161 128 F CA -0.955 57.138 58.000 0.154 0.000 1.198 128 F CB 1.152 40.195 39.000 0.072 0.000 1.424 128 F HN 0.411 nan 8.300 nan 0.000 0.517 129 D N 1.378 121.768 120.400 -0.018 0.000 2.295 129 D HA 0.144 4.785 4.640 0.001 0.000 0.248 129 D C 1.080 177.277 176.300 -0.171 0.000 1.154 129 D CA 0.182 54.077 54.000 -0.175 0.000 0.857 129 D CB 1.539 42.028 40.800 -0.518 0.000 1.117 129 D HN 0.540 nan 8.370 nan 0.000 0.468 130 T N 0.791 115.359 114.554 0.023 0.000 3.023 130 T HA 0.181 4.532 4.350 0.001 0.000 0.253 130 T C 0.415 175.179 174.700 0.106 0.000 1.038 130 T CA -0.383 61.749 62.100 0.054 0.000 0.962 130 T CB -0.030 68.927 68.868 0.149 0.000 1.018 130 T HN 0.242 nan 8.240 nan 0.000 0.521 131 F N 1.861 121.796 119.950 -0.025 0.000 2.529 131 F HA 0.642 5.170 4.527 0.001 0.000 0.320 131 F C -0.302 175.463 175.800 -0.059 0.000 1.118 131 F CA -1.212 56.768 58.000 -0.034 0.000 0.915 131 F CB 2.272 41.258 39.000 -0.025 0.000 1.161 131 F HN -0.059 nan 8.300 nan 0.000 0.445 132 S N 5.230 120.457 115.700 -0.790 0.000 2.411 132 S HA 0.325 4.796 4.470 0.001 0.000 0.304 132 S C -0.290 173.915 174.600 -0.659 0.000 1.098 132 S CA -0.447 57.431 58.200 -0.536 0.000 1.068 132 S CB -0.771 62.177 63.200 -0.420 0.000 1.032 132 S HN 0.774 nan 8.310 nan 0.000 0.511 133 N N 4.989 123.390 118.700 -0.498 0.000 2.364 133 N HA 0.318 5.058 4.740 0.001 0.000 0.264 133 N C -1.758 173.291 175.510 -0.767 0.000 1.263 133 N CA -1.493 51.111 53.050 -0.743 0.000 0.959 133 N CB 0.148 37.633 38.487 -1.670 0.000 1.204 133 N HN 0.250 nan 8.380 nan 0.000 0.550 134 P HA -0.105 nan 4.420 nan 0.000 0.219 134 P C 0.129 177.338 177.300 -0.152 0.000 1.146 134 P CA 1.198 64.122 63.100 -0.293 0.000 0.808 134 P CB 0.005 31.650 31.700 -0.092 0.000 0.779 135 W N -1.841 119.467 121.300 0.014 0.000 3.290 135 W HA 0.325 4.986 4.660 0.001 0.000 0.287 135 W C -0.331 176.178 176.519 -0.018 0.000 1.288 135 W CA -0.410 56.935 57.345 0.001 0.000 1.725 135 W CB -0.782 28.685 29.460 0.012 0.000 1.103 135 W HN -0.231 nan 8.180 nan 0.000 0.670 136 D N 2.090 122.391 120.400 -0.164 0.000 2.326 136 D HA 0.277 4.917 4.640 0.001 0.000 0.251 136 D C -1.955 174.254 176.300 -0.152 0.000 1.023 136 D CA -1.512 52.425 54.000 -0.105 0.000 0.966 136 D CB 1.209 41.940 40.800 -0.114 0.000 1.156 136 D HN -0.202 nan 8.370 nan 0.000 0.494 137 P HA 0.168 nan 4.420 nan 0.000 0.274 137 P C -2.044 175.147 177.300 -0.182 0.000 1.246 137 P CA -1.027 61.952 63.100 -0.203 0.000 0.795 137 P CB 0.650 32.184 31.700 -0.277 0.000 1.006 138 P HA -0.089 nan 4.420 nan 0.000 0.221 138 P C 0.054 177.288 177.300 -0.109 0.000 1.150 138 P CA 1.274 64.297 63.100 -0.128 0.000 0.800 138 P CB 0.284 31.924 31.700 -0.100 0.000 0.787 139 Q N 0.858 120.609 119.800 -0.083 0.000 2.286 139 Q HA 0.399 4.739 4.340 0.001 0.000 0.257 139 Q C -0.023 176.008 176.000 0.052 0.000 0.941 139 Q CA -0.256 55.523 55.803 -0.038 0.000 0.912 139 Q CB 1.164 29.887 28.738 -0.024 0.000 1.192 139 Q HN 0.022 nan 8.270 nan 0.000 0.410 140 V N -0.469 119.443 119.914 -0.003 0.000 2.971 140 V HA 0.769 4.890 4.120 0.001 0.000 0.309 140 V C -2.507 173.490 176.094 -0.161 0.000 1.130 140 V CA -2.335 59.950 62.300 -0.024 0.000 0.964 140 V CB 1.633 33.423 31.823 -0.055 0.000 1.029 140 V HN 0.704 nan 8.190 nan 0.000 0.427 141 P HA 0.464 nan 4.420 nan 0.000 0.276 141 P C -1.215 175.866 177.300 -0.365 0.000 1.261 141 P CA 0.156 62.989 63.100 -0.444 0.000 0.800 141 P CB 0.650 31.907 31.700 -0.738 0.000 1.066 142 H N -1.674 117.367 119.070 -0.049 0.000 3.046 142 H HA 0.493 5.049 4.556 0.001 0.000 0.361 142 H C -0.977 174.548 175.328 0.327 0.000 1.235 142 H CA -0.971 55.189 56.048 0.186 0.000 1.146 142 H CB 0.602 30.404 29.762 0.067 0.000 1.859 142 H HN 0.184 nan 8.280 nan 0.000 0.548 143 I N 1.290 122.095 120.570 0.393 0.000 2.532 143 I HA 0.492 4.663 4.170 0.001 0.000 0.292 143 I C 0.684 176.867 176.117 0.110 0.000 1.014 143 I CA -0.255 61.055 61.300 0.016 0.000 1.340 143 I CB 1.675 39.633 38.000 -0.069 0.000 1.422 143 I HN 0.765 nan 8.210 nan 0.000 0.528 144 G N 5.841 114.634 108.800 -0.012 0.000 2.682 144 G HA2 0.660 4.621 3.960 0.001 0.000 0.300 144 G HA3 0.660 4.621 3.960 0.001 0.000 0.300 144 G C -1.103 173.824 174.900 0.044 0.000 1.391 144 G CA -0.500 44.655 45.100 0.092 0.000 0.990 144 G HN 0.452 nan 8.290 nan 0.000 0.501 145 I N 2.128 122.741 120.570 0.071 0.000 2.307 145 I HA 0.222 4.392 4.170 0.001 0.000 0.289 145 I C -0.918 175.250 176.117 0.085 0.000 1.021 145 I CA -0.689 60.665 61.300 0.091 0.000 1.224 145 I CB 1.546 39.603 38.000 0.094 0.000 1.376 145 I HN 0.244 nan 8.210 nan 0.000 0.470 146 D N 6.928 127.393 120.400 0.109 0.000 2.349 146 D HA 0.296 4.937 4.640 0.001 0.000 0.232 146 D C -0.423 175.942 176.300 0.109 0.000 1.071 146 D CA -0.154 53.896 54.000 0.083 0.000 0.832 146 D CB 2.340 43.222 40.800 0.137 0.000 1.086 146 D HN 0.045 nan 8.370 nan 0.000 0.504 147 V N 3.954 123.897 119.914 0.047 0.000 2.304 147 V HA 0.185 4.305 4.120 0.001 0.000 0.278 147 V C 0.436 176.556 176.094 0.044 0.000 1.018 147 V CA -0.817 61.524 62.300 0.068 0.000 0.814 147 V CB 0.481 32.335 31.823 0.052 0.000 1.021 147 V HN 0.535 nan 8.190 nan 0.000 0.440 148 N N 1.889 120.664 118.700 0.125 0.000 2.708 148 N HA -0.186 4.554 4.740 0.001 0.000 0.251 148 N C 0.030 175.476 175.510 -0.107 0.000 1.123 148 N CA 1.610 54.758 53.050 0.165 0.000 0.739 148 N CB -0.614 37.982 38.487 0.181 0.000 1.113 148 N HN 0.823 nan 8.380 nan 0.000 0.561 149 S N -1.109 114.276 115.700 -0.525 0.000 2.558 149 S HA 0.450 4.921 4.470 0.001 0.000 0.277 149 S C 0.394 174.236 174.600 -1.263 0.000 1.143 149 S CA -0.674 56.967 58.200 -0.932 0.000 0.865 149 S CB 0.963 63.927 63.200 -0.394 0.000 1.102 149 S HN 0.031 nan 8.310 nan 0.000 0.454 150 I N 2.978 122.720 120.570 -1.380 0.000 2.830 150 I HA 0.249 4.420 4.170 0.001 0.000 0.263 150 I C 1.189 177.102 176.117 -0.340 0.000 1.230 150 I CA 0.797 61.612 61.300 -0.809 0.000 1.480 150 I CB -0.201 37.435 38.000 -0.607 0.000 1.095 150 I HN 0.620 nan 8.210 nan 0.000 0.455 151 R N 1.138 121.435 120.500 -0.338 0.000 2.308 151 R HA 0.223 4.564 4.340 0.001 0.000 0.325 151 R C -0.186 176.082 176.300 -0.054 0.000 1.161 151 R CA -0.117 55.943 56.100 -0.068 0.000 1.022 151 R CB 0.128 30.394 30.300 -0.056 0.000 1.091 151 R HN 0.217 nan 8.270 nan 0.000 0.497 152 S N 4.676 120.388 115.700 0.020 0.000 2.558 152 S HA -0.035 4.436 4.470 0.001 0.000 0.288 152 S C 1.652 176.261 174.600 0.015 0.000 1.318 152 S CA -0.297 57.917 58.200 0.024 0.000 1.056 152 S CB 0.517 63.758 63.200 0.069 0.000 0.853 152 S HN 0.738 nan 8.310 nan 0.000 0.505 153 I N -1.620 118.962 120.570 0.019 0.000 3.251 153 I HA 0.339 4.509 4.170 0.001 0.000 0.277 153 I C 0.446 176.579 176.117 0.027 0.000 1.268 153 I CA 0.478 61.790 61.300 0.020 0.000 1.449 153 I CB -0.015 38.001 38.000 0.027 0.000 1.083 153 I HN 0.314 nan 8.210 nan 0.000 0.464 154 K N 1.471 121.891 120.400 0.034 0.000 2.569 154 K HA 0.453 4.774 4.320 0.001 0.000 0.259 154 K C -0.879 175.747 176.600 0.044 0.000 0.932 154 K CA -0.118 56.190 56.287 0.036 0.000 0.833 154 K CB 1.662 34.190 32.500 0.047 0.000 1.340 154 K HN 0.296 nan 8.250 nan 0.000 0.429 155 T N 0.225 114.797 114.554 0.031 0.000 2.896 155 T HA 0.691 5.041 4.350 0.001 0.000 0.297 155 T C -1.308 173.432 174.700 0.068 0.000 1.108 155 T CA -0.757 61.370 62.100 0.046 0.000 1.004 155 T CB 1.832 70.653 68.868 -0.079 0.000 1.159 155 T HN 0.376 nan 8.240 nan 0.000 0.499 156 Q N 1.215 121.096 119.800 0.134 0.000 2.295 156 Q HA 0.515 4.856 4.340 0.001 0.000 0.259 156 Q C -3.158 172.984 176.000 0.238 0.000 0.966 156 Q CA -1.683 54.218 55.803 0.163 0.000 0.763 156 Q CB 2.098 30.939 28.738 0.172 0.000 1.283 156 Q HN 0.443 nan 8.270 nan 0.000 0.445 157 P HA 0.291 nan 4.420 nan 0.000 0.269 157 P C -1.181 176.217 177.300 0.163 0.000 1.209 157 P CA 0.033 63.234 63.100 0.168 0.000 0.776 157 P CB 0.235 31.988 31.700 0.088 0.000 0.876 158 F N -0.868 118.989 119.950 -0.155 0.000 2.619 158 F HA 0.514 5.041 4.527 0.001 0.000 0.308 158 F C -0.915 174.739 175.800 -0.243 0.000 1.097 158 F CA -1.454 56.189 58.000 -0.594 0.000 0.953 158 F CB 1.455 39.762 39.000 -1.154 0.000 1.287 158 F HN 0.174 nan 8.300 nan 0.000 0.446 159 Q N 3.228 122.995 119.800 -0.056 0.000 2.279 159 Q HA 0.442 4.783 4.340 0.001 0.000 0.256 159 Q C -1.125 174.946 176.000 0.120 0.000 0.937 159 Q CA -0.933 54.883 55.803 0.020 0.000 0.933 159 Q CB 1.412 30.248 28.738 0.164 0.000 1.189 159 Q HN 0.896 nan 8.270 nan 0.000 0.417 160 L N 3.727 124.931 121.223 -0.032 0.000 2.426 160 L HA 0.145 4.485 4.340 0.001 0.000 0.271 160 L C -0.502 176.330 176.870 -0.063 0.000 1.169 160 L CA 0.636 55.537 54.840 0.101 0.000 0.836 160 L CB 0.981 43.060 42.059 0.033 0.000 1.112 160 L HN 0.629 nan 8.230 nan 0.000 0.465 161 D N 3.495 123.683 120.400 -0.353 0.000 2.493 161 D HA 0.093 4.734 4.640 0.001 0.000 0.235 161 D C -0.422 175.736 176.300 -0.237 0.000 1.117 161 D CA -0.424 53.269 54.000 -0.512 0.000 0.930 161 D CB -0.061 40.090 40.800 -1.082 0.000 1.010 161 D HN 0.447 nan 8.370 nan 0.000 0.514 162 N N 1.772 120.416 118.700 -0.094 0.000 2.236 162 N HA -0.028 4.713 4.740 0.001 0.000 0.274 162 N C 1.434 176.940 175.510 -0.007 0.000 1.339 162 N CA 1.784 54.822 53.050 -0.020 0.000 0.845 162 N CB 0.250 38.722 38.487 -0.025 0.000 1.091 162 N HN 0.686 nan 8.380 nan 0.000 0.489 163 G N 2.048 110.876 108.800 0.047 0.000 2.212 163 G HA2 -0.262 3.699 3.960 0.001 0.000 0.266 163 G HA3 -0.262 3.699 3.960 0.001 0.000 0.266 163 G C 0.071 175.021 174.900 0.084 0.000 0.978 163 G CA 0.293 45.431 45.100 0.063 0.000 0.632 163 G HN 0.630 nan 8.290 nan 0.000 0.537 164 Q N -0.050 119.790 119.800 0.066 0.000 2.256 164 Q HA 0.589 4.930 4.340 0.001 0.000 0.232 164 Q C 0.604 176.716 176.000 0.187 0.000 0.965 164 Q CA -0.593 55.256 55.803 0.077 0.000 0.908 164 Q CB 1.518 30.243 28.738 -0.022 0.000 1.209 164 Q HN 0.282 nan 8.270 nan 0.000 0.489 165 V N 1.123 121.098 119.914 0.102 0.000 2.488 165 V HA 0.437 4.558 4.120 0.001 0.000 0.277 165 V C 0.068 176.116 176.094 -0.076 0.000 1.046 165 V CA -0.419 61.886 62.300 0.008 0.000 0.986 165 V CB 0.688 32.443 31.823 -0.113 0.000 0.989 165 V HN 0.779 nan 8.190 nan 0.000 0.475 166 A N 5.104 127.623 122.820 -0.501 0.000 2.337 166 A HA 0.756 5.077 4.320 0.001 0.000 0.329 166 A C -0.295 176.889 177.584 -0.667 0.000 1.146 166 A CA -0.811 50.682 52.037 -0.908 0.000 0.800 166 A CB 0.756 18.757 19.000 -1.666 0.000 1.220 166 A HN 0.744 nan 8.150 nan 0.000 0.472 167 N N 0.692 119.101 118.700 -0.485 0.000 2.408 167 N HA 0.525 5.265 4.740 0.001 0.000 0.280 167 N C -1.141 174.136 175.510 -0.389 0.000 1.002 167 N CA -0.220 52.628 53.050 -0.336 0.000 0.907 167 N CB 1.886 40.258 38.487 -0.192 0.000 1.161 167 N HN 0.306 nan 8.380 nan 0.000 0.488 168 V N 1.913 121.543 119.914 -0.474 0.000 2.555 168 V HA 0.525 4.646 4.120 0.001 0.000 0.302 168 V C -0.195 175.722 176.094 -0.296 0.000 1.038 168 V CA -0.735 61.273 62.300 -0.485 0.000 0.887 168 V CB 2.202 33.434 31.823 -0.986 0.000 0.991 168 V HN 0.294 nan 8.190 nan 0.000 0.434 169 V N 5.982 125.820 119.914 -0.127 0.000 2.577 169 V HA 0.568 4.689 4.120 0.001 0.000 0.303 169 V C -0.608 175.502 176.094 0.027 0.000 1.042 169 V CA -0.342 61.932 62.300 -0.043 0.000 0.872 169 V CB 1.860 33.659 31.823 -0.040 0.000 0.998 169 V HN 0.700 nan 8.190 nan 0.000 0.423 170 I N 4.677 125.283 120.570 0.061 0.000 2.466 170 I HA 0.578 4.749 4.170 0.001 0.000 0.289 170 I C -0.478 175.691 176.117 0.087 0.000 1.026 170 I CA -0.503 60.869 61.300 0.119 0.000 1.078 170 I CB 2.012 40.129 38.000 0.194 0.000 1.249 170 I HN 0.517 nan 8.210 nan 0.000 0.429 171 K N 5.433 125.859 120.400 0.044 0.000 2.468 171 K HA 0.451 4.771 4.320 0.001 0.000 0.252 171 K C -2.036 174.489 176.600 -0.124 0.000 0.932 171 K CA -0.693 55.559 56.287 -0.059 0.000 0.794 171 K CB 2.355 34.808 32.500 -0.079 0.000 1.241 171 K HN 0.480 nan 8.250 nan 0.000 0.428 172 Y N 2.846 122.812 120.300 -0.558 0.000 2.328 172 Y HA 0.300 4.851 4.550 0.001 0.000 0.336 172 Y C -1.192 174.457 175.900 -0.418 0.000 0.960 172 Y CA -0.998 56.737 58.100 -0.609 0.000 1.134 172 Y CB 1.444 39.156 38.460 -1.247 0.000 1.166 172 Y HN 0.576 nan 8.280 nan 0.000 0.464 173 D N 4.963 124.843 120.400 -0.867 0.000 2.427 173 D HA 0.325 4.966 4.640 0.001 0.000 0.226 173 D C 0.593 176.366 176.300 -0.877 0.000 1.076 173 D CA 0.247 53.861 54.000 -0.643 0.000 0.849 173 D CB 1.813 42.390 40.800 -0.372 0.000 1.052 173 D HN 0.845 nan 8.370 nan 0.000 0.515 174 A N 3.099 125.547 122.820 -0.620 0.000 1.940 174 A HA -0.198 4.123 4.320 0.001 0.000 0.219 174 A C 2.137 179.594 177.584 -0.212 0.000 1.176 174 A CA 2.082 53.912 52.037 -0.345 0.000 0.631 174 A CB -0.416 18.563 19.000 -0.036 0.000 0.814 174 A HN 0.625 nan 8.150 nan 0.000 0.446 175 S N 0.161 115.751 115.700 -0.184 0.000 2.383 175 S HA -0.138 4.333 4.470 0.001 0.000 0.227 175 S C 1.922 176.451 174.600 -0.118 0.000 1.026 175 S CA 1.719 59.850 58.200 -0.115 0.000 0.981 175 S CB -0.677 62.466 63.200 -0.094 0.000 0.818 175 S HN 0.950 nan 8.310 nan 0.000 0.472 176 S N 0.574 116.172 115.700 -0.170 0.000 2.511 176 S HA 0.323 4.793 4.470 0.001 0.000 0.214 176 S C 0.628 175.147 174.600 -0.134 0.000 0.997 176 S CA -0.022 58.099 58.200 -0.132 0.000 0.908 176 S CB -0.471 62.651 63.200 -0.129 0.000 0.803 176 S HN 0.522 nan 8.310 nan 0.000 0.504 177 K N 0.300 120.563 120.400 -0.230 0.000 3.209 177 K HA -0.121 4.200 4.320 0.001 0.000 0.289 177 K C -0.779 175.791 176.600 -0.050 0.000 1.191 177 K CA 0.750 56.961 56.287 -0.126 0.000 0.851 177 K CB -1.934 30.587 32.500 0.035 0.000 1.242 177 K HN 0.547 nan 8.250 nan 0.000 0.480 178 I N 1.764 122.216 120.570 -0.197 0.000 2.325 178 I HA 0.138 4.309 4.170 0.001 0.000 0.291 178 I C 0.032 176.143 176.117 -0.011 0.000 1.019 178 I CA -0.867 60.393 61.300 -0.068 0.000 1.302 178 I CB 0.758 38.706 38.000 -0.086 0.000 1.401 178 I HN -0.007 nan 8.210 nan 0.000 0.485 179 L N 9.200 130.520 121.223 0.161 0.000 2.287 179 L HA 0.573 4.914 4.340 0.001 0.000 0.287 179 L C -0.768 176.176 176.870 0.123 0.000 1.022 179 L CA -0.382 54.595 54.840 0.229 0.000 0.814 179 L CB 1.188 43.415 42.059 0.280 0.000 1.217 179 L HN 0.477 nan 8.230 nan 0.000 0.420 180 L N 3.792 125.068 121.223 0.089 0.000 2.354 180 L HA 1.119 5.459 4.340 0.001 0.000 0.264 180 L C -0.778 176.148 176.870 0.093 0.000 1.008 180 L CA -0.625 54.258 54.840 0.071 0.000 0.819 180 L CB 1.837 43.913 42.059 0.028 0.000 1.339 180 L HN 0.669 nan 8.230 nan 0.000 0.420 181 A N 1.547 124.424 122.820 0.095 0.000 2.486 181 A HA 0.907 5.227 4.320 0.001 0.000 0.300 181 A C -1.423 176.220 177.584 0.097 0.000 1.048 181 A CA -0.605 51.503 52.037 0.118 0.000 0.696 181 A CB 1.969 21.064 19.000 0.159 0.000 1.278 181 A HN 0.744 nan 8.150 nan 0.000 0.405 182 V N 1.857 121.820 119.914 0.081 0.000 2.760 182 V HA 0.634 4.754 4.120 0.001 0.000 0.309 182 V C -0.794 175.313 176.094 0.022 0.000 1.077 182 V CA -0.462 61.870 62.300 0.053 0.000 0.910 182 V CB 1.816 33.645 31.823 0.011 0.000 1.008 182 V HN 0.913 nan 8.190 nan 0.000 0.424 183 L N 4.888 126.126 121.223 0.025 0.000 2.356 183 L HA 0.872 5.213 4.340 0.001 0.000 0.277 183 L C -1.365 175.459 176.870 -0.078 0.000 0.996 183 L CA -0.345 54.435 54.840 -0.100 0.000 0.822 183 L CB 1.859 43.809 42.059 -0.181 0.000 1.256 183 L HN 0.493 nan 8.230 nan 0.000 0.413 184 V N 4.285 124.082 119.914 -0.195 0.000 2.656 184 V HA 0.388 4.508 4.120 0.001 0.000 0.307 184 V C -1.296 174.683 176.094 -0.192 0.000 1.051 184 V CA -0.530 61.696 62.300 -0.123 0.000 0.893 184 V CB 1.854 33.621 31.823 -0.093 0.000 0.999 184 V HN 0.525 nan 8.190 nan 0.000 0.426 185 Y N 5.421 125.711 120.300 -0.016 0.000 2.587 185 Y HA 0.377 4.928 4.550 0.001 0.000 0.328 185 Y C -1.782 174.098 175.900 -0.034 0.000 0.980 185 Y CA -2.331 55.753 58.100 -0.026 0.000 1.272 185 Y CB 1.753 40.242 38.460 0.047 0.000 1.094 185 Y HN 0.491 nan 8.280 nan 0.000 0.503 186 P HA -0.219 nan 4.420 nan 0.000 0.216 186 P C 1.680 179.008 177.300 0.047 0.000 1.150 186 P CA 2.229 65.354 63.100 0.041 0.000 0.837 186 P CB 0.301 32.003 31.700 0.003 0.000 0.786 187 S N -0.588 115.152 115.700 0.067 0.000 2.374 187 S HA -0.201 4.270 4.470 0.001 0.000 0.227 187 S C 1.976 176.581 174.600 0.009 0.000 1.037 187 S CA 2.063 60.276 58.200 0.021 0.000 1.024 187 S CB -1.483 61.714 63.200 -0.004 0.000 0.861 187 S HN 0.325 nan 8.310 nan 0.000 0.456 188 S N -0.835 114.884 115.700 0.031 0.000 2.520 188 S HA 0.556 5.027 4.470 0.001 0.000 0.219 188 S C 1.569 176.188 174.600 0.032 0.000 1.028 188 S CA 0.533 58.744 58.200 0.018 0.000 0.921 188 S CB 0.160 63.362 63.200 0.004 0.000 0.844 188 S HN 1.555 nan 8.310 nan 0.000 0.495 189 G N 1.364 110.195 108.800 0.052 0.000 2.176 189 G HA2 -0.108 3.852 3.960 0.001 0.000 0.253 189 G HA3 -0.108 3.852 3.960 0.001 0.000 0.253 189 G C 0.338 175.243 174.900 0.008 0.000 0.979 189 G CA -0.062 45.051 45.100 0.022 0.000 0.641 189 G HN 1.351 nan 8.290 nan 0.000 0.530 190 A N -0.057 122.795 122.820 0.052 0.000 2.511 190 A HA 0.624 4.944 4.320 0.001 0.000 0.242 190 A C 0.357 177.863 177.584 -0.131 0.000 1.069 190 A CA 0.636 52.652 52.037 -0.035 0.000 0.763 190 A CB 0.179 19.270 19.000 0.153 0.000 1.001 190 A HN 0.944 nan 8.150 nan 0.000 0.498 191 I N 1.573 121.917 120.570 -0.375 0.000 2.533 191 I HA 0.432 4.603 4.170 0.001 0.000 0.290 191 I C -1.375 174.432 176.117 -0.518 0.000 1.056 191 I CA -0.354 60.771 61.300 -0.292 0.000 1.057 191 I CB 1.911 39.820 38.000 -0.152 0.000 1.240 191 I HN 0.656 nan 8.210 nan 0.000 0.423 192 Y N 2.773 123.090 120.300 0.027 0.000 2.477 192 Y HA 0.663 5.213 4.550 0.001 0.000 0.347 192 Y C 0.278 176.196 175.900 0.030 0.000 0.981 192 Y CA -0.813 57.318 58.100 0.052 0.000 1.033 192 Y CB 2.471 40.976 38.460 0.074 0.000 1.245 192 Y HN 0.541 nan 8.280 nan 0.000 0.455 193 T N 1.042 115.709 114.554 0.188 0.000 2.903 193 T HA 0.847 5.198 4.350 0.001 0.000 0.299 193 T C -1.318 173.454 174.700 0.119 0.000 1.093 193 T CA -0.686 61.485 62.100 0.119 0.000 1.002 193 T CB 2.027 70.935 68.868 0.066 0.000 1.127 193 T HN 0.762 nan 8.240 nan 0.000 0.488 194 I N 0.645 121.272 120.570 0.095 0.000 2.842 194 I HA 0.716 4.887 4.170 0.001 0.000 0.297 194 I C -1.845 174.316 176.117 0.073 0.000 1.380 194 I CA -0.809 60.542 61.300 0.086 0.000 1.018 194 I CB 1.779 39.833 38.000 0.090 0.000 1.311 194 I HN 1.285 nan 8.210 nan 0.000 0.439 195 A N 4.671 127.530 122.820 0.065 0.000 2.604 195 A HA 0.852 5.173 4.320 0.001 0.000 0.295 195 A C -1.588 176.032 177.584 0.060 0.000 1.067 195 A CA -0.376 51.698 52.037 0.062 0.000 0.683 195 A CB 2.080 21.106 19.000 0.043 0.000 1.281 195 A HN 0.679 nan 8.150 nan 0.000 0.407 196 E N 0.261 120.502 120.200 0.069 0.000 2.416 196 E HA 0.540 4.891 4.350 0.001 0.000 0.280 196 E C -1.652 174.995 176.600 0.079 0.000 1.055 196 E CA -0.643 55.795 56.400 0.065 0.000 0.825 196 E CB 1.021 30.761 29.700 0.067 0.000 1.312 196 E HN 0.520 nan 8.360 nan 0.000 0.452 197 I N 2.264 122.874 120.570 0.067 0.000 2.441 197 I HA 0.330 4.501 4.170 0.001 0.000 0.287 197 I C -0.311 175.868 176.117 0.103 0.000 1.049 197 I CA -0.466 60.881 61.300 0.078 0.000 1.381 197 I CB 0.542 38.571 38.000 0.048 0.000 1.409 197 I HN 0.297 nan 8.210 nan 0.000 0.523 198 V N 5.492 125.506 119.914 0.167 0.000 2.612 198 V HA 0.216 4.337 4.120 0.001 0.000 0.301 198 V C -0.373 175.821 176.094 0.166 0.000 1.059 198 V CA -0.796 61.590 62.300 0.143 0.000 0.886 198 V CB 2.310 34.206 31.823 0.122 0.000 1.007 198 V HN 0.618 nan 8.190 nan 0.000 0.426 199 D N 3.660 124.100 120.400 0.067 0.000 2.479 199 D HA 0.185 4.826 4.640 0.001 0.000 0.218 199 D C 1.189 177.447 176.300 -0.071 0.000 1.131 199 D CA -0.169 53.849 54.000 0.030 0.000 0.916 199 D CB 1.739 42.532 40.800 -0.012 0.000 1.022 199 D HN 0.445 nan 8.370 nan 0.000 0.515 200 V N 2.395 122.243 119.914 -0.109 0.000 2.688 200 V HA -0.204 3.917 4.120 0.001 0.000 0.256 200 V C 1.925 177.776 176.094 -0.405 0.000 1.084 200 V CA 1.118 63.289 62.300 -0.216 0.000 1.103 200 V CB -0.590 31.094 31.823 -0.231 0.000 0.688 200 V HN 0.311 nan 8.190 nan 0.000 0.480 201 K N 0.027 120.077 120.400 -0.583 0.000 2.097 201 K HA -0.100 4.220 4.320 0.001 0.000 0.206 201 K C 2.009 178.167 176.600 -0.737 0.000 1.049 201 K CA 1.499 57.053 56.287 -1.221 0.000 0.933 201 K CB -0.215 31.705 32.500 -0.966 0.000 0.717 201 K HN 0.497 nan 8.250 nan 0.000 0.442 202 Q N 0.133 119.728 119.800 -0.342 0.000 2.320 202 Q HA 0.066 4.407 4.340 0.001 0.000 0.201 202 Q C 1.406 177.368 176.000 -0.064 0.000 0.910 202 Q CA 0.358 56.072 55.803 -0.149 0.000 0.946 202 Q CB 0.880 29.567 28.738 -0.086 0.000 1.062 202 Q HN 0.124 nan 8.270 nan 0.000 0.503 203 V N -1.015 118.853 119.914 -0.077 0.000 3.161 203 V HA 0.162 4.282 4.120 0.001 0.000 0.221 203 V C 0.779 176.912 176.094 0.066 0.000 1.296 203 V CA 0.294 62.599 62.300 0.009 0.000 1.306 203 V CB 0.480 32.306 31.823 0.004 0.000 1.171 203 V HN 0.109 nan 8.190 nan 0.000 0.513 204 L N 2.513 123.770 121.223 0.057 0.000 2.375 204 L HA 0.452 4.792 4.340 0.001 0.000 0.268 204 L C -2.313 174.776 176.870 0.365 0.000 1.058 204 L CA -1.704 53.234 54.840 0.163 0.000 0.803 204 L CB 1.107 43.247 42.059 0.134 0.000 1.212 204 L HN 0.140 nan 8.230 nan 0.000 0.451 205 P HA 0.144 nan 4.420 nan 0.000 0.278 205 P C -0.162 177.397 177.300 0.432 0.000 1.258 205 P CA -0.453 62.880 63.100 0.389 0.000 0.811 205 P CB 1.010 32.843 31.700 0.221 0.000 1.063 206 E N 0.076 120.344 120.200 0.113 0.000 2.086 206 E HA -0.180 4.171 4.350 0.001 0.000 0.200 206 E C -0.153 176.464 176.600 0.028 0.000 1.012 206 E CA 1.693 57.940 56.400 -0.255 0.000 0.812 206 E CB -0.128 29.384 29.700 -0.315 0.000 0.743 206 E HN 0.478 nan 8.360 nan 0.000 0.453 207 W N 0.245 121.542 121.300 -0.005 0.000 2.573 207 W HA 0.390 5.050 4.660 0.001 0.000 0.326 207 W C -0.352 176.185 176.519 0.030 0.000 1.049 207 W CA -0.703 56.648 57.345 0.010 0.000 1.220 207 W CB 1.313 30.720 29.460 -0.088 0.000 1.373 207 W HN -0.210 nan 8.180 nan 0.000 0.507 208 V N -0.685 119.349 119.914 0.200 0.000 3.160 208 V HA 0.670 4.790 4.120 0.001 0.000 0.310 208 V C -1.222 174.898 176.094 0.045 0.000 1.181 208 V CA -1.024 61.334 62.300 0.097 0.000 1.047 208 V CB 2.152 33.989 31.823 0.024 0.000 1.068 208 V HN 0.311 nan 8.190 nan 0.000 0.441 209 D N 0.844 121.225 120.400 -0.031 0.000 2.198 209 D HA 0.694 5.335 4.640 0.001 0.000 0.247 209 D C -0.431 175.727 176.300 -0.237 0.000 1.010 209 D CA -0.000 53.952 54.000 -0.080 0.000 0.880 209 D CB 1.987 42.745 40.800 -0.069 0.000 1.209 209 D HN 1.003 nan 8.370 nan 0.000 0.451 210 V N -0.638 119.137 119.914 -0.231 0.000 2.628 210 V HA 1.050 5.171 4.120 0.001 0.000 0.306 210 V C 0.261 176.232 176.094 -0.204 0.000 1.045 210 V CA -0.481 61.616 62.300 -0.339 0.000 0.905 210 V CB 1.374 33.044 31.823 -0.256 0.000 0.997 210 V HN 0.555 nan 8.190 nan 0.000 0.436 211 G N 2.793 111.189 108.800 -0.673 0.000 2.645 211 G HA2 0.691 4.652 3.960 0.001 0.000 0.292 211 G HA3 0.691 4.652 3.960 0.001 0.000 0.292 211 G C -1.860 172.663 174.900 -0.629 0.000 1.415 211 G CA -1.022 43.749 45.100 -0.549 0.000 0.785 211 G HN 0.875 nan 8.290 nan 0.000 0.483 212 L N 0.329 121.316 121.223 -0.392 0.000 2.381 212 L HA 0.794 5.134 4.340 0.001 0.000 0.268 212 L C -0.091 176.757 176.870 -0.037 0.000 0.997 212 L CA -0.885 53.763 54.840 -0.320 0.000 0.818 212 L CB 2.299 43.910 42.059 -0.746 0.000 1.310 212 L HN 0.558 nan 8.230 nan 0.000 0.416 213 S N 0.526 116.196 115.700 -0.049 0.000 2.549 213 S HA 0.907 5.378 4.470 0.001 0.000 0.280 213 S C -0.749 173.725 174.600 -0.211 0.000 1.109 213 S CA -0.368 57.743 58.200 -0.148 0.000 0.905 213 S CB 1.998 65.014 63.200 -0.306 0.000 1.081 213 S HN 0.819 nan 8.310 nan 0.000 0.477 214 G N 1.025 109.675 108.800 -0.250 0.000 2.659 214 G HA2 0.839 4.800 3.960 0.001 0.000 0.296 214 G HA3 0.839 4.800 3.960 0.001 0.000 0.296 214 G C -1.349 173.324 174.900 -0.379 0.000 1.369 214 G CA -0.257 44.608 45.100 -0.391 0.000 0.937 214 G HN 1.144 nan 8.290 nan 0.000 0.485 215 A N 0.382 122.893 122.820 -0.514 0.000 2.547 215 A HA 0.909 5.229 4.320 0.001 0.000 0.297 215 A C -0.029 177.502 177.584 -0.089 0.000 1.056 215 A CA -0.100 51.791 52.037 -0.244 0.000 0.688 215 A CB 1.428 20.324 19.000 -0.173 0.000 1.282 215 A HN 1.597 nan 8.150 nan 0.000 0.400 216 T N -0.423 114.185 114.554 0.091 0.000 2.937 216 T HA 0.767 5.117 4.350 0.001 0.000 0.283 216 T C 0.810 175.672 174.700 0.270 0.000 1.012 216 T CA -0.075 62.169 62.100 0.240 0.000 0.997 216 T CB 1.251 70.288 68.868 0.281 0.000 1.136 216 T HN 1.604 nan 8.240 nan 0.000 0.551 217 G N -0.771 108.184 108.800 0.257 0.000 2.716 217 G HA2 0.436 4.396 3.960 0.001 0.000 0.251 217 G HA3 0.436 4.396 3.960 0.001 0.000 0.251 217 G C 0.873 175.963 174.900 0.317 0.000 1.224 217 G CA -0.388 44.819 45.100 0.179 0.000 0.891 217 G HN 1.127 nan 8.290 nan 0.000 0.561 218 A N -0.525 122.242 122.820 -0.089 0.000 2.278 218 A HA 0.372 4.693 4.320 0.001 0.000 0.212 218 A C 0.921 178.511 177.584 0.010 0.000 1.213 218 A CA 0.708 52.579 52.037 -0.278 0.000 0.840 218 A CB -0.378 18.056 19.000 -0.944 0.000 0.866 218 A HN 0.773 nan 8.150 nan 0.000 0.489 219 Q N -1.477 118.227 119.800 -0.160 0.000 2.462 219 Q HA 0.568 4.909 4.340 0.001 0.000 0.285 219 Q C -0.467 174.683 176.000 -1.416 0.000 1.035 219 Q CA -1.173 54.178 55.803 -0.752 0.000 0.799 219 Q CB 1.029 29.488 28.738 -0.465 0.000 1.452 219 Q HN 0.207 nan 8.270 nan 0.000 0.404 220 R N 0.825 120.081 120.500 -2.074 0.000 2.523 220 R HA -0.094 4.246 4.340 0.001 0.000 0.281 220 R C -0.643 175.128 176.300 -0.882 0.000 0.969 220 R CA 1.558 56.539 56.100 -1.865 0.000 1.093 220 R CB -0.063 29.661 30.300 -0.960 0.000 0.917 220 R HN 0.823 nan 8.270 nan 0.000 0.408 221 D N 1.038 121.063 120.400 -0.624 0.000 2.978 221 D HA -0.217 4.423 4.640 0.001 0.000 0.205 221 D C -0.571 175.674 176.300 -0.092 0.000 1.093 221 D CA 1.854 55.598 54.000 -0.426 0.000 1.006 221 D CB -1.133 39.256 40.800 -0.685 0.000 1.116 221 D HN 0.679 nan 8.370 nan 0.000 0.419 222 A N -0.157 122.599 122.820 -0.106 0.000 3.091 222 A HA 0.616 4.937 4.320 0.001 0.000 0.264 222 A C 0.619 178.297 177.584 0.156 0.000 1.673 222 A CA 0.879 52.923 52.037 0.011 0.000 1.362 222 A CB -0.221 18.718 19.000 -0.101 0.000 1.137 222 A HN 0.445 nan 8.150 nan 0.000 0.617 223 A N 1.196 124.167 122.820 0.252 0.000 2.569 223 A HA 0.917 5.238 4.320 0.001 0.000 0.290 223 A C -0.616 177.089 177.584 0.202 0.000 1.136 223 A CA -0.311 51.895 52.037 0.280 0.000 0.710 223 A CB 1.279 20.494 19.000 0.357 0.000 1.303 223 A HN 0.860 nan 8.150 nan 0.000 0.413 224 E N -0.955 119.313 120.200 0.113 0.000 2.422 224 E HA 0.534 4.885 4.350 0.001 0.000 0.280 224 E C -0.739 175.735 176.600 -0.210 0.000 1.091 224 E CA -0.529 55.837 56.400 -0.056 0.000 0.849 224 E CB 0.851 30.503 29.700 -0.080 0.000 1.353 224 E HN 0.838 nan 8.360 nan 0.000 0.449 225 T N -1.297 113.115 114.554 -0.238 0.000 2.849 225 T HA 0.439 4.790 4.350 0.001 0.000 0.284 225 T C -0.311 174.079 174.700 -0.518 0.000 1.004 225 T CA -0.361 61.609 62.100 -0.218 0.000 1.021 225 T CB 0.481 69.311 68.868 -0.064 0.000 1.013 225 T HN 0.610 nan 8.240 nan 0.000 0.527 226 H N -0.282 118.815 119.070 0.046 0.000 2.600 226 H HA 0.330 4.886 4.556 0.001 0.000 0.224 226 H C -1.174 174.140 175.328 -0.024 0.000 1.413 226 H CA -0.800 55.263 56.048 0.025 0.000 1.401 226 H CB 0.130 29.878 29.762 -0.024 0.000 1.772 226 H HN 0.559 nan 8.280 nan 0.000 0.528 227 D N 1.446 121.872 120.400 0.043 0.000 2.210 227 D HA 0.302 4.943 4.640 0.001 0.000 0.249 227 D C 0.025 176.212 176.300 -0.187 0.000 1.078 227 D CA -0.373 53.552 54.000 -0.125 0.000 0.875 227 D CB 2.585 43.261 40.800 -0.208 0.000 1.175 227 D HN 0.100 nan 8.370 nan 0.000 0.440 228 V N 2.663 122.423 119.914 -0.257 0.000 2.540 228 V HA 0.159 4.279 4.120 0.001 0.000 0.302 228 V C -0.176 175.918 176.094 -0.000 0.000 1.035 228 V CA -0.613 61.661 62.300 -0.044 0.000 0.873 228 V CB 1.398 33.227 31.823 0.009 0.000 0.992 228 V HN 0.518 nan 8.190 nan 0.000 0.428 229 Y N 1.726 122.296 120.300 0.450 0.000 2.524 229 Y HA 0.285 4.835 4.550 0.001 0.000 0.270 229 Y C 1.264 177.332 175.900 0.280 0.000 1.094 229 Y CA 0.400 58.724 58.100 0.373 0.000 1.276 229 Y CB 0.626 39.213 38.460 0.213 0.000 1.130 229 Y HN 0.723 nan 8.280 nan 0.000 0.536 230 S N -2.150 113.840 115.700 0.484 0.000 2.565 230 S HA 0.540 5.010 4.470 0.001 0.000 0.269 230 S C -1.990 172.985 174.600 0.624 0.000 1.153 230 S CA -0.760 57.607 58.200 0.278 0.000 0.835 230 S CB 2.242 65.579 63.200 0.228 0.000 1.122 230 S HN 0.203 nan 8.310 nan 0.000 0.462 231 W N 1.934 123.464 121.300 0.384 0.000 3.800 231 W HA 0.644 5.305 4.660 0.001 0.000 0.299 231 W C -1.440 175.422 176.519 0.573 0.000 1.231 231 W CA -0.092 57.587 57.345 0.557 0.000 1.232 231 W CB 1.338 31.205 29.460 0.679 0.000 1.291 231 W HN 1.331 nan 8.180 nan 0.000 0.514 232 S N 4.539 120.442 115.700 0.337 0.000 2.599 232 S HA 0.913 5.383 4.470 0.001 0.000 0.287 232 S C -1.571 172.770 174.600 -0.431 0.000 1.105 232 S CA -0.651 57.479 58.200 -0.117 0.000 0.899 232 S CB 2.843 66.020 63.200 -0.039 0.000 1.100 232 S HN 0.803 nan 8.310 nan 0.000 0.482 233 F N 1.139 120.419 119.950 -1.116 0.000 2.654 233 F HA 0.647 5.174 4.527 0.001 0.000 0.308 233 F C -1.403 174.049 175.800 -0.581 0.000 1.108 233 F CA -0.280 57.174 58.000 -0.910 0.000 0.957 233 F CB 1.875 40.038 39.000 -1.394 0.000 1.309 233 F HN 1.014 nan 8.300 nan 0.000 0.446 234 H N 3.343 121.668 119.070 -1.241 0.000 3.087 234 H HA 0.756 5.313 4.556 0.001 0.000 0.348 234 H C -2.205 172.662 175.328 -0.769 0.000 1.092 234 H CA -0.205 55.404 56.048 -0.732 0.000 1.285 234 H CB 1.712 31.237 29.762 -0.394 0.000 1.875 234 H HN 1.072 nan 8.280 nan 0.000 0.512 235 A N 3.007 125.365 122.820 -0.770 0.000 2.475 235 A HA 0.642 4.963 4.320 0.001 0.000 0.301 235 A C -1.131 176.251 177.584 -0.336 0.000 1.059 235 A CA -0.599 51.261 52.037 -0.295 0.000 0.710 235 A CB 1.774 20.787 19.000 0.021 0.000 1.288 235 A HN 0.516 nan 8.150 nan 0.000 0.408 236 S N 0.970 116.622 115.700 -0.080 0.000 2.756 236 S HA 0.482 4.953 4.470 0.001 0.000 0.303 236 S C -1.157 173.437 174.600 -0.011 0.000 1.135 236 S CA -0.327 57.848 58.200 -0.042 0.000 1.066 236 S CB 1.033 64.270 63.200 0.062 0.000 1.008 236 S HN 0.790 nan 8.310 nan 0.000 0.482 237 L N 6.325 127.516 121.223 -0.054 0.000 2.262 237 L HA 0.519 4.860 4.340 0.001 0.000 0.288 237 L C -2.081 174.755 176.870 -0.058 0.000 1.035 237 L CA -1.980 52.811 54.840 -0.082 0.000 0.820 237 L CB 0.890 42.811 42.059 -0.229 0.000 1.204 237 L HN 0.277 nan 8.230 nan 0.000 0.424 238 P HA -0.026 nan 4.420 nan 0.000 0.214 238 P C -0.228 177.063 177.300 -0.016 0.000 1.163 238 P CA 2.135 65.228 63.100 -0.011 0.000 0.889 238 P CB 0.217 31.919 31.700 0.002 0.000 0.790 239 E N 0.000 120.183 120.200 -0.028 0.000 2.725 239 E HA 0.000 4.351 4.350 0.001 0.000 0.291 239 E CA 0.000 nan 56.400 nan 0.000 0.976 239 E CB 0.000 nan 29.700 nan 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440