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 1hgg_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.873 174.900 -0.046 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 L N 0.132 121.292 121.223 -0.106 0.000 2.191 2 L HA -0.194 nan 4.340 nan 0.000 0.212 2 L C 1.310 177.858 176.870 -0.537 0.000 1.103 2 L CA 2.419 57.035 54.840 -0.373 0.000 0.769 2 L CB 0.423 42.122 42.059 -0.600 0.000 0.908 2 L HN -0.033 8.478 8.230 -0.032 -0.300 0.438 3 F N -3.369 116.579 119.950 -0.004 0.000 2.714 3 F HA 0.080 nan 4.527 nan 0.000 0.294 3 F C 0.840 176.652 175.800 0.020 0.000 1.120 3 F CA 0.255 58.264 58.000 0.015 0.000 1.398 3 F CB 0.650 39.659 39.000 0.015 0.000 1.120 3 F HN -0.331 8.308 8.300 0.187 -0.227 0.589 4 G N -2.695 106.158 108.800 0.088 0.000 2.160 4 G HA2 -0.464 nan 3.960 nan 0.000 0.251 4 G HA3 -0.464 nan 3.960 nan 0.000 0.251 4 G C -0.833 173.999 174.900 -0.113 0.000 1.008 4 G CA 0.159 45.274 45.100 0.024 0.000 0.724 4 G HN -0.052 8.592 8.290 0.081 -0.306 0.514 5 A N 1.151 123.791 122.820 -0.299 0.000 1.864 5 A HA 0.246 nan 4.320 nan 0.000 0.213 5 A C -0.165 177.036 177.584 -0.637 0.000 1.266 5 A CA 0.957 52.395 52.037 -0.999 0.000 0.612 5 A CB 0.946 19.479 19.000 -0.777 0.000 0.940 5 A HN -0.113 8.220 8.150 -0.101 -0.243 0.463 6 I N -0.468 119.898 120.570 -0.339 0.000 2.683 6 I HA -0.415 nan 4.170 nan 0.000 0.286 6 I C -0.213 175.790 176.117 -0.190 0.000 1.175 6 I CA 1.716 62.873 61.300 -0.238 0.000 1.429 6 I CB -0.049 37.866 38.000 -0.142 0.000 1.371 6 I HN -0.502 7.844 8.210 -0.243 -0.282 0.569 7 A N 4.573 127.285 122.820 -0.180 0.000 2.783 7 A HA -0.333 nan 4.320 nan 0.000 0.292 7 A C -1.172 176.342 177.584 -0.117 0.000 1.495 7 A CA 0.915 52.875 52.037 -0.129 0.000 0.787 7 A CB -1.337 17.604 19.000 -0.100 0.000 1.017 7 A HN 0.626 8.654 8.150 -0.204 0.000 0.516 8 G N -2.348 106.356 108.800 -0.160 0.000 3.495 8 G HA2 0.210 nan 3.960 nan 0.000 0.178 8 G HA3 0.210 nan 3.960 nan 0.000 0.178 8 G C -0.437 174.408 174.900 -0.092 0.000 1.262 8 G CA -0.194 44.836 45.100 -0.117 0.000 1.096 8 G HN -0.419 7.741 8.290 -0.217 -0.000 0.727 9 F N -0.191 119.693 119.950 -0.110 0.000 2.451 9 F HA 0.063 nan 4.527 nan 0.000 0.299 9 F C 0.020 175.734 175.800 -0.144 0.000 1.101 9 F CA 0.729 58.646 58.000 -0.138 0.000 1.436 9 F CB 0.553 39.431 39.000 -0.203 0.000 1.074 9 F HN 0.055 8.123 8.300 -0.216 0.102 0.553 10 I N 1.483 121.861 120.570 -0.321 0.000 2.297 10 I HA -0.040 nan 4.170 nan 0.000 0.291 10 I C 0.092 176.114 176.117 -0.159 0.000 1.033 10 I CA -0.542 60.624 61.300 -0.223 0.000 1.253 10 I CB 0.173 37.932 38.000 -0.402 0.000 1.396 10 I HN -0.252 7.578 8.210 -0.559 0.045 0.476 11 E N 9.718 129.878 120.200 -0.066 0.000 2.160 11 E HA -0.327 nan 4.350 nan 0.000 0.195 11 E C -1.358 175.202 176.600 -0.066 0.000 0.991 11 E CA 2.288 58.659 56.400 -0.048 0.000 0.810 11 E CB 0.306 30.004 29.700 -0.003 0.000 0.742 11 E HN 0.735 9.082 8.360 -0.023 0.000 0.466 12 N N -4.215 114.434 118.700 -0.084 0.000 3.185 12 N HA -0.049 nan 4.740 nan 0.000 0.238 12 N C -1.137 174.272 175.510 -0.168 0.000 1.451 12 N CA -0.577 52.415 53.050 -0.095 0.000 0.888 12 N CB 0.978 39.447 38.487 -0.030 0.000 1.413 12 N HN -0.471 7.858 8.380 -0.085 0.000 0.511 13 G N -2.288 106.409 108.800 -0.172 0.000 2.557 13 G HA2 0.154 nan 3.960 nan 0.000 0.292 13 G HA3 0.154 nan 3.960 nan 0.000 0.292 13 G C -1.037 173.824 174.900 -0.066 0.000 1.237 13 G CA -0.888 44.053 45.100 -0.265 0.000 0.978 13 G HN -0.039 8.177 8.290 -0.124 0.000 0.498 14 W N -0.992 120.271 121.300 -0.063 0.000 2.362 14 W HA 0.270 nan 4.660 nan 0.000 0.316 14 W C 0.898 177.386 176.519 -0.052 0.000 1.024 14 W CA -2.805 54.514 57.345 -0.044 0.000 1.270 14 W CB -0.492 28.953 29.460 -0.024 0.000 1.273 14 W HN 0.057 8.138 8.180 -0.166 0.000 0.424 15 E N 5.909 126.202 120.200 0.155 0.000 2.204 15 E HA -0.236 nan 4.350 nan 0.000 0.194 15 E C 1.246 177.892 176.600 0.076 0.000 0.989 15 E CA 2.050 58.491 56.400 0.068 0.000 0.824 15 E CB -0.206 29.514 29.700 0.032 0.000 0.756 15 E HN 0.568 9.020 8.360 0.153 0.000 0.477 16 G N -1.145 107.715 108.800 0.099 0.000 2.448 16 G HA2 -0.197 nan 3.960 nan 0.000 0.219 16 G HA3 -0.197 nan 3.960 nan 0.000 0.219 16 G C -0.958 173.997 174.900 0.091 0.000 1.127 16 G CA -0.363 44.773 45.100 0.059 0.000 0.766 16 G HN -0.006 8.336 8.290 0.119 0.019 0.552 17 M N 1.600 121.305 119.600 0.176 0.000 2.156 17 M HA -0.067 nan 4.480 nan 0.000 0.345 17 M C -0.583 175.789 176.300 0.119 0.000 1.398 17 M CA 0.576 55.989 55.300 0.188 0.000 1.148 17 M CB 0.421 33.219 32.600 0.330 0.000 1.663 17 M HN -0.618 7.640 8.290 0.213 0.159 0.464 18 I N 0.986 121.614 120.570 0.097 0.000 4.154 18 I HA 0.265 nan 4.170 nan 0.000 0.334 18 I C -0.037 176.134 176.117 0.090 0.000 1.371 18 I CA 0.029 61.375 61.300 0.076 0.000 1.110 18 I CB 0.512 38.544 38.000 0.053 0.000 1.085 18 I HN 0.309 8.577 8.210 0.097 0.000 0.398 19 D N -1.156 119.308 120.400 0.106 0.000 2.363 19 D HA 0.239 nan 4.640 nan 0.000 0.214 19 D C 0.030 176.404 176.300 0.123 0.000 1.093 19 D CA -0.285 53.777 54.000 0.103 0.000 0.837 19 D CB 1.328 42.184 40.800 0.094 0.000 0.948 19 D HN 0.069 8.510 8.370 0.118 0.000 0.507 20 G N -3.074 105.823 108.800 0.161 0.000 2.320 20 G HA2 -0.092 nan 3.960 nan 0.000 0.296 20 G HA3 -0.092 nan 3.960 nan 0.000 0.296 20 G C -2.301 172.771 174.900 0.287 0.000 1.306 20 G CA -0.256 44.957 45.100 0.189 0.000 0.836 20 G HN -0.463 7.876 8.290 0.163 0.049 0.517 21 W N -0.639 120.598 121.300 -0.105 0.000 2.683 21 W HA 0.195 nan 4.660 nan 0.000 0.267 21 W C -0.262 175.940 176.519 -0.528 0.000 1.243 21 W CA -0.942 56.191 57.345 -0.355 0.000 1.380 21 W CB 1.586 30.720 29.460 -0.544 0.000 1.063 21 W HN 0.037 8.348 8.180 0.218 0.000 0.599 22 Y N -6.139 114.242 120.300 0.136 0.000 2.570 22 Y HA 0.272 nan 4.550 nan 0.000 0.345 22 Y C -1.145 174.730 175.900 -0.041 0.000 1.014 22 Y CA -1.136 56.946 58.100 -0.030 0.000 1.063 22 Y CB 3.037 41.459 38.460 -0.063 0.000 1.272 22 Y HN -0.776 7.649 8.280 0.241 0.000 0.477 23 G N -1.557 107.245 108.800 0.003 0.000 2.340 23 G HA2 0.366 nan 3.960 nan 0.000 0.299 23 G HA3 0.366 nan 3.960 nan 0.000 0.299 23 G C -2.230 172.647 174.900 -0.038 0.000 1.291 23 G CA 0.571 45.681 45.100 0.017 0.000 0.841 23 G HN -0.034 8.201 8.290 -0.091 0.000 0.500 24 F N -1.166 119.005 119.950 0.368 0.000 2.522 24 F HA 0.317 nan 4.527 nan 0.000 0.324 24 F C -1.074 174.907 175.800 0.301 0.000 1.077 24 F CA -1.342 56.871 58.000 0.356 0.000 0.944 24 F CB 3.590 42.714 39.000 0.206 0.000 1.175 24 F HN 0.504 9.139 8.300 0.558 0.000 0.468 25 R N 1.849 122.603 120.500 0.422 0.000 2.532 25 R HA 0.619 nan 4.340 nan 0.000 0.297 25 R C -1.604 174.813 176.300 0.195 0.000 0.984 25 R CA -1.053 55.107 56.100 0.099 0.000 0.884 25 R CB 2.937 33.076 30.300 -0.268 0.000 1.182 25 R HN 0.316 8.910 8.270 0.540 0.000 0.442 26 H N 3.232 122.318 119.070 0.026 0.000 2.928 26 H HA 0.424 nan 4.556 nan 0.000 0.371 26 H C -2.316 173.001 175.328 -0.017 0.000 1.186 26 H CA -1.773 54.287 56.048 0.021 0.000 1.134 26 H CB 3.515 33.285 29.762 0.012 0.000 1.824 26 H HN 0.699 8.993 8.280 0.024 0.000 0.554 27 Q N 1.310 121.028 119.800 -0.136 0.000 2.295 27 Q HA 0.269 nan 4.340 nan 0.000 0.259 27 Q C -1.840 174.139 176.000 -0.034 0.000 0.966 27 Q CA -1.078 54.622 55.803 -0.173 0.000 0.763 27 Q CB 1.918 30.589 28.738 -0.112 0.000 1.283 27 Q HN 0.161 8.452 8.270 0.035 0.000 0.445 28 N N 3.447 122.150 118.700 0.004 0.000 3.038 28 N HA 0.348 nan 4.740 nan 0.000 0.307 28 N C 1.141 176.660 175.510 0.014 0.000 1.441 28 N CA -1.449 51.624 53.050 0.038 0.000 0.772 28 N CB 2.370 40.921 38.487 0.106 0.000 1.651 28 N HN 0.757 8.999 8.380 -0.054 0.106 0.593 29 S N -2.221 113.489 115.700 0.018 0.000 2.584 29 S HA -0.163 nan 4.470 nan 0.000 0.240 29 S C 0.337 174.949 174.600 0.020 0.000 0.975 29 S CA 2.625 60.834 58.200 0.015 0.000 0.949 29 S CB -0.793 62.419 63.200 0.021 0.000 0.761 29 S HN 0.218 8.539 8.310 0.019 0.000 0.536 30 E N -0.035 120.185 120.200 0.034 0.000 2.372 30 E HA 0.078 nan 4.350 nan 0.000 0.201 30 E C -0.371 176.243 176.600 0.023 0.000 0.938 30 E CA -0.072 56.349 56.400 0.035 0.000 0.944 30 E CB 1.673 31.405 29.700 0.054 0.000 0.937 30 E HN -0.612 7.913 8.360 0.049 -0.135 0.495 31 G N -1.200 107.605 108.800 0.008 0.000 2.513 31 G HA2 -0.032 nan 3.960 nan 0.000 0.182 31 G HA3 -0.032 nan 3.960 nan 0.000 0.182 31 G C -2.913 171.888 174.900 -0.165 0.000 1.190 31 G CA 0.007 45.080 45.100 -0.046 0.000 0.987 31 G HN -0.250 8.170 8.290 0.021 -0.117 0.479 32 T N -2.230 112.180 114.554 -0.239 0.000 2.883 32 T HA 0.807 nan 4.350 nan 0.000 0.301 32 T C -1.017 173.442 174.700 -0.402 0.000 1.158 32 T CA -2.231 59.583 62.100 -0.477 0.000 1.007 32 T CB 3.112 71.816 68.868 -0.273 0.000 1.186 32 T HN -0.014 8.145 8.240 -0.135 0.000 0.499 33 G N -1.386 107.142 108.800 -0.454 0.000 2.523 33 G HA2 0.155 nan 3.960 nan 0.000 0.291 33 G HA3 0.155 nan 3.960 nan 0.000 0.291 33 G C -3.706 171.253 174.900 0.098 0.000 1.450 33 G CA 0.674 45.776 45.100 0.004 0.000 0.790 33 G HN -0.085 7.778 8.290 -0.711 0.000 0.496 34 Q N -0.950 118.901 119.800 0.085 0.000 2.451 34 Q HA 0.863 nan 4.340 nan 0.000 0.281 34 Q C -2.203 173.889 176.000 0.153 0.000 1.099 34 Q CA -2.008 53.845 55.803 0.084 0.000 0.806 34 Q CB 3.573 32.289 28.738 -0.037 0.000 1.419 34 Q HN 0.286 8.603 8.270 0.079 0.000 0.427 35 A N 1.695 124.654 122.820 0.232 0.000 2.530 35 A HA 0.273 nan 4.320 nan 0.000 0.297 35 A C -2.363 175.406 177.584 0.308 0.000 1.059 35 A CA 0.265 52.441 52.037 0.231 0.000 0.782 35 A CB 3.520 22.643 19.000 0.204 0.000 1.301 35 A HN 0.689 9.016 8.150 0.296 0.000 0.394 36 A N 2.705 125.669 122.820 0.239 0.000 2.407 36 A HA 0.163 nan 4.320 nan 0.000 0.248 36 A C -1.295 176.440 177.584 0.252 0.000 1.082 36 A CA -0.516 51.662 52.037 0.235 0.000 0.785 36 A CB 0.445 19.552 19.000 0.177 0.000 1.020 36 A HN 0.041 8.569 8.150 0.188 -0.266 0.489 37 D N 1.013 121.555 120.400 0.236 0.000 2.313 37 D HA 0.144 nan 4.640 nan 0.000 0.239 37 D C 0.445 176.839 176.300 0.156 0.000 1.142 37 D CA -0.341 53.802 54.000 0.239 0.000 0.847 37 D CB 1.098 42.010 40.800 0.185 0.000 1.082 37 D HN 0.361 8.728 8.370 0.200 0.123 0.480 38 L N 4.913 126.207 121.223 0.118 0.000 2.446 38 L HA -0.026 nan 4.340 nan 0.000 0.219 38 L C 1.563 178.451 176.870 0.029 0.000 1.116 38 L CA 1.967 56.844 54.840 0.061 0.000 0.844 38 L CB 0.064 42.150 42.059 0.046 0.000 0.970 38 L HN 0.556 8.864 8.230 0.129 0.000 0.457 39 K N 0.176 120.600 120.400 0.039 0.000 2.031 39 K HA -0.317 nan 4.320 nan 0.000 0.205 39 K C 2.155 178.743 176.600 -0.020 0.000 1.049 39 K CA 3.659 59.949 56.287 0.006 0.000 0.939 39 K CB -0.083 32.425 32.500 0.013 0.000 0.717 39 K HN -0.257 8.035 8.250 0.070 0.000 0.438 40 S N -1.429 114.261 115.700 -0.016 0.000 2.387 40 S HA -0.181 nan 4.470 nan 0.000 0.226 40 S C 2.031 176.658 174.600 0.044 0.000 1.026 40 S CA 3.803 61.953 58.200 -0.085 0.000 0.972 40 S CB -0.059 62.993 63.200 -0.246 0.000 0.814 40 S HN 0.108 8.783 8.310 0.018 -0.354 0.477 41 T N 5.802 120.435 114.554 0.131 0.000 2.720 41 T HA -0.330 nan 4.350 nan 0.000 0.268 41 T C 2.097 176.633 174.700 -0.274 0.000 1.037 41 T CA 4.879 66.955 62.100 -0.039 0.000 1.144 41 T CB -0.749 68.068 68.868 -0.085 0.000 0.864 41 T HN -0.534 7.797 8.240 0.152 0.000 0.444 42 Q N 1.254 120.957 119.800 -0.162 0.000 2.079 42 Q HA -0.276 nan 4.340 nan 0.000 0.200 42 Q C 1.649 177.557 176.000 -0.153 0.000 0.974 42 Q CA 2.539 58.241 55.803 -0.169 0.000 0.840 42 Q CB -0.756 27.925 28.738 -0.095 0.000 0.898 42 Q HN -0.040 8.177 8.270 -0.089 0.000 0.430 43 A N -0.631 122.125 122.820 -0.106 0.000 1.883 43 A HA -0.364 nan 4.320 nan 0.000 0.217 43 A C 1.934 179.465 177.584 -0.088 0.000 1.186 43 A CA 3.080 55.066 52.037 -0.086 0.000 0.624 43 A CB -1.016 17.936 19.000 -0.081 0.000 0.822 43 A HN -0.008 8.089 8.150 -0.087 0.000 0.444 44 A N -1.717 121.052 122.820 -0.085 0.000 1.902 44 A HA -0.311 nan 4.320 nan 0.000 0.217 44 A C 2.026 179.492 177.584 -0.196 0.000 1.181 44 A CA 3.002 55.013 52.037 -0.043 0.000 0.623 44 A CB -0.697 18.403 19.000 0.166 0.000 0.818 44 A HN -0.077 8.038 8.150 -0.059 0.000 0.443 45 I N -1.584 118.718 120.570 -0.447 0.000 2.252 45 I HA -0.618 nan 4.170 nan 0.000 0.245 45 I C 1.716 177.745 176.117 -0.146 0.000 1.102 45 I CA 4.343 65.413 61.300 -0.382 0.000 1.385 45 I CB -0.286 37.421 38.000 -0.488 0.000 1.064 45 I HN -0.010 7.826 8.210 -0.504 0.072 0.414 46 D N -0.195 120.133 120.400 -0.120 0.000 2.117 46 D HA -0.322 nan 4.640 nan 0.000 0.197 46 D C 2.866 179.152 176.300 -0.022 0.000 0.987 46 D CA 3.891 57.856 54.000 -0.058 0.000 0.829 46 D CB -0.628 40.140 40.800 -0.052 0.000 0.961 46 D HN 0.254 8.533 8.370 -0.152 0.000 0.460 47 Q N -0.078 119.713 119.800 -0.015 0.000 2.020 47 Q HA -0.300 nan 4.340 nan 0.000 0.202 47 Q C 2.691 178.718 176.000 0.045 0.000 0.982 47 Q CA 3.226 59.042 55.803 0.023 0.000 0.838 47 Q CB 0.184 28.938 28.738 0.026 0.000 0.899 47 Q HN -0.609 7.638 8.270 -0.038 0.000 0.423 48 I N -0.073 120.526 120.570 0.048 0.000 2.264 48 I HA -0.589 nan 4.170 nan 0.000 0.248 48 I C 1.935 178.089 176.117 0.062 0.000 1.111 48 I CA 3.917 65.264 61.300 0.078 0.000 1.382 48 I CB -0.393 37.689 38.000 0.136 0.000 1.060 48 I HN -0.227 8.002 8.210 0.031 0.000 0.418 49 N N -0.309 118.413 118.700 0.036 0.000 2.270 49 N HA -0.235 nan 4.740 nan 0.000 0.181 49 N C 2.453 177.980 175.510 0.029 0.000 1.016 49 N CA 3.467 56.534 53.050 0.029 0.000 0.870 49 N CB -0.281 38.212 38.487 0.011 0.000 0.979 49 N HN 0.293 8.679 8.380 0.017 0.004 0.431 50 G N 0.529 109.347 108.800 0.030 0.000 2.404 50 G HA2 -0.314 nan 3.960 nan 0.000 0.215 50 G HA3 -0.314 nan 3.960 nan 0.000 0.215 50 G C 0.466 175.390 174.900 0.041 0.000 1.174 50 G CA 1.765 46.884 45.100 0.032 0.000 0.780 50 G HN 0.135 8.347 8.290 0.028 0.095 0.537 51 K N 2.468 122.903 120.400 0.058 0.000 2.044 51 K HA -0.341 nan 4.320 nan 0.000 0.210 51 K C 1.923 178.555 176.600 0.053 0.000 1.049 51 K CA 2.985 59.313 56.287 0.069 0.000 0.927 51 K CB 0.033 32.594 32.500 0.101 0.000 0.713 51 K HN -0.208 8.080 8.250 0.063 0.000 0.443 52 L N -1.489 119.763 121.223 0.049 0.000 2.046 52 L HA -0.326 nan 4.340 nan 0.000 0.208 52 L C 1.820 178.708 176.870 0.030 0.000 1.077 52 L CA 2.746 57.610 54.840 0.040 0.000 0.747 52 L CB -0.291 41.792 42.059 0.040 0.000 0.896 52 L HN -0.050 8.132 8.230 0.053 0.080 0.432 53 N N -1.788 116.928 118.700 0.027 0.000 2.216 53 N HA -0.260 nan 4.740 nan 0.000 0.183 53 N C 2.985 178.507 175.510 0.020 0.000 1.017 53 N CA 2.732 55.794 53.050 0.020 0.000 0.861 53 N CB -0.445 38.053 38.487 0.017 0.000 0.986 53 N HN -0.024 8.290 8.380 0.029 0.083 0.428 54 R N 1.646 122.160 120.500 0.024 0.000 2.096 54 R HA -0.172 nan 4.340 nan 0.000 0.235 54 R C 2.675 178.990 176.300 0.024 0.000 1.127 54 R CA 2.701 58.815 56.100 0.024 0.000 0.968 54 R CB -0.131 30.186 30.300 0.028 0.000 0.861 54 R HN -0.342 7.945 8.270 0.028 0.000 0.440 55 V N -0.261 119.668 119.914 0.026 0.000 2.809 55 V HA -0.209 nan 4.120 nan 0.000 0.256 55 V C 1.091 177.192 176.094 0.013 0.000 1.080 55 V CA 2.982 65.297 62.300 0.025 0.000 1.102 55 V CB -0.209 31.630 31.823 0.028 0.000 0.705 55 V HN -0.597 7.604 8.190 0.029 0.006 0.475 56 I N -3.298 117.277 120.570 0.010 0.000 3.883 56 I HA 0.102 nan 4.170 nan 0.000 0.326 56 I C -0.628 175.487 176.117 -0.003 0.000 1.283 56 I CA -0.398 60.902 61.300 -0.000 0.000 1.161 56 I CB 0.515 38.517 38.000 0.003 0.000 1.012 56 I HN -0.659 7.402 8.210 0.014 0.158 0.421 57 E N 1.516 121.718 120.200 0.003 0.000 2.493 57 E HA -0.193 nan 4.350 nan 0.000 0.255 57 E C -0.109 176.488 176.600 -0.006 0.000 0.999 57 E CA 0.432 56.834 56.400 0.003 0.000 0.934 57 E CB 0.432 30.139 29.700 0.011 0.000 0.940 57 E HN -0.857 7.326 8.360 0.008 0.182 0.473 58 K N 5.394 125.788 120.400 -0.010 0.000 3.739 58 K HA -0.340 nan 4.320 nan 0.000 0.450 58 K C -0.966 175.610 176.600 -0.040 0.000 1.060 58 K CA 0.606 56.882 56.287 -0.020 0.000 0.888 58 K CB -0.064 32.430 32.500 -0.011 0.000 1.828 58 K HN 0.239 8.485 8.250 -0.006 0.000 0.288 59 T N 1.630 116.150 114.554 -0.056 0.000 2.888 59 T HA 0.018 nan 4.350 nan 0.000 0.301 59 T C -0.274 174.373 174.700 -0.088 0.000 1.001 59 T CA -0.597 61.449 62.100 -0.089 0.000 1.147 59 T CB 0.521 69.334 68.868 -0.092 0.000 0.931 59 T HN 0.117 8.329 8.240 -0.046 0.000 0.541 60 N N 2.803 121.437 118.700 -0.109 0.000 2.530 60 N HA -0.049 nan 4.740 nan 0.000 0.277 60 N C -0.725 174.697 175.510 -0.147 0.000 1.168 60 N CA -0.601 52.390 53.050 -0.097 0.000 0.979 60 N CB 0.928 39.367 38.487 -0.080 0.000 1.141 60 N HN 0.070 8.366 8.380 -0.140 0.000 0.459 61 E N -0.266 119.834 120.200 -0.168 0.000 2.214 61 E HA 0.083 nan 4.350 nan 0.000 0.274 61 E C -1.036 175.279 176.600 -0.476 0.000 0.977 61 E CA -0.432 55.774 56.400 -0.323 0.000 0.827 61 E CB 1.055 30.557 29.700 -0.331 0.000 1.130 61 E HN 0.018 8.307 8.360 -0.117 0.000 0.394 62 K N 1.595 121.615 120.400 -0.634 0.000 2.427 62 K HA 0.321 nan 4.320 nan 0.000 0.252 62 K C -1.556 174.608 176.600 -0.727 0.000 0.931 62 K CA -0.528 55.446 56.287 -0.521 0.000 0.793 62 K CB 1.352 33.705 32.500 -0.245 0.000 1.211 62 K HN 0.268 8.145 8.250 -0.622 0.000 0.426 63 F N 0.878 120.843 119.950 0.025 0.000 2.646 63 F HA 0.222 nan 4.527 nan 0.000 0.162 63 F C 0.416 176.268 175.800 0.086 0.000 1.332 63 F CA -0.417 57.612 58.000 0.048 0.000 1.050 63 F CB -0.038 38.993 39.000 0.051 0.000 1.822 63 F HN 0.114 8.380 8.300 -0.056 0.000 0.490 64 H N 0.700 119.900 119.070 0.217 0.000 3.004 64 H HA 0.037 nan 4.556 nan 0.000 0.316 64 H C -1.073 174.298 175.328 0.071 0.000 1.014 64 H CA 1.735 57.848 56.048 0.108 0.000 1.454 64 H CB 0.329 30.144 29.762 0.088 0.000 1.472 64 H HN 0.034 8.599 8.280 0.474 0.000 0.571 65 Q N 6.781 126.409 119.800 -0.286 0.000 3.155 65 Q HA 0.149 nan 4.340 nan 0.000 0.274 65 Q C -1.478 174.378 176.000 -0.239 0.000 1.049 65 Q CA -1.091 54.604 55.803 -0.179 0.000 0.634 65 Q CB 1.387 30.067 28.738 -0.098 0.000 3.817 65 Q HN 0.423 8.404 8.270 -0.482 0.000 0.313 66 I N -2.374 118.120 120.570 -0.127 0.000 2.947 66 I HA 0.234 nan 4.170 nan 0.000 0.314 66 I C -0.833 175.232 176.117 -0.087 0.000 1.028 66 I CA -2.083 59.167 61.300 -0.082 0.000 1.077 66 I CB 1.446 39.450 38.000 0.007 0.000 1.274 66 I HN -0.029 8.127 8.210 -0.090 0.000 0.485 67 E N 1.857 122.029 120.200 -0.046 0.000 2.373 67 E HA -0.005 nan 4.350 nan 0.000 0.267 67 E C -0.250 176.209 176.600 -0.236 0.000 1.032 67 E CA 0.386 56.702 56.400 -0.140 0.000 0.889 67 E CB 0.619 30.251 29.700 -0.114 0.000 0.984 67 E HN 0.362 8.732 8.360 0.017 0.000 0.425 68 K N 0.633 120.813 120.400 -0.366 0.000 2.501 68 K HA 0.250 nan 4.320 nan 0.000 0.204 68 K C -0.931 175.388 176.600 -0.469 0.000 1.067 68 K CA -0.199 55.902 56.287 -0.310 0.000 1.060 68 K CB 0.598 33.019 32.500 -0.132 0.000 0.873 68 K HN 0.260 8.306 8.250 -0.339 0.000 0.540 69 E N -0.961 118.733 120.200 -0.844 0.000 2.343 69 E HA 0.222 nan 4.350 nan 0.000 0.278 69 E C -1.644 174.428 176.600 -0.881 0.000 0.910 69 E CA -0.261 55.778 56.400 -0.603 0.000 0.757 69 E CB 2.624 32.158 29.700 -0.276 0.000 1.218 69 E HN -0.488 7.227 8.360 -1.075 0.000 0.435 70 F N 2.011 121.967 119.950 0.009 0.000 2.591 70 F HA 0.312 nan 4.527 nan 0.000 0.309 70 F C -0.242 175.564 175.800 0.010 0.000 1.098 70 F CA -0.567 57.440 58.000 0.010 0.000 0.937 70 F CB 2.020 41.027 39.000 0.011 0.000 1.250 70 F HN 0.189 8.474 8.300 -0.026 0.000 0.447 71 S N -0.102 115.699 115.700 0.168 0.000 2.502 71 S HA 0.061 nan 4.470 nan 0.000 0.215 71 S C -0.376 174.278 174.600 0.091 0.000 1.009 71 S CA 0.117 58.379 58.200 0.103 0.000 0.908 71 S CB 0.367 63.605 63.200 0.064 0.000 0.801 71 S HN 0.310 8.712 8.310 0.154 0.000 0.505 72 E N 1.594 121.854 120.200 0.100 0.000 2.281 72 E HA 0.122 nan 4.350 nan 0.000 0.257 72 E C -1.577 175.045 176.600 0.037 0.000 0.971 72 E CA -1.305 55.129 56.400 0.057 0.000 0.839 72 E CB 1.653 31.381 29.700 0.045 0.000 1.238 72 E HN -0.597 7.848 8.360 0.141 0.000 0.412 73 V N 0.535 120.454 119.914 0.008 0.000 2.347 73 V HA 0.104 nan 4.120 nan 0.000 0.280 73 V C -0.804 175.266 176.094 -0.040 0.000 1.021 73 V CA -0.071 62.217 62.300 -0.020 0.000 0.847 73 V CB 0.627 32.443 31.823 -0.012 0.000 0.990 73 V HN 0.285 8.480 8.190 0.010 0.000 0.444 74 E N 5.122 125.273 120.200 -0.080 0.000 2.434 74 E HA 0.063 nan 4.350 nan 0.000 0.207 74 E C 0.137 176.690 176.600 -0.079 0.000 0.929 74 E CA -0.449 55.905 56.400 -0.078 0.000 1.001 74 E CB 1.013 30.650 29.700 -0.104 0.000 1.016 74 E HN 0.616 8.905 8.360 -0.119 0.000 0.502 75 G N -0.409 108.336 108.800 -0.093 0.000 2.503 75 G HA2 -0.425 nan 3.960 nan 0.000 0.235 75 G HA3 -0.425 nan 3.960 nan 0.000 0.235 75 G C -0.195 174.652 174.900 -0.089 0.000 1.179 75 G CA -0.346 44.708 45.100 -0.077 0.000 0.944 75 G HN -0.458 7.766 8.290 -0.110 0.000 0.580 76 R N 2.696 123.154 120.500 -0.069 0.000 2.115 76 R HA -0.347 nan 4.340 nan 0.000 0.239 76 R C 1.690 177.948 176.300 -0.070 0.000 1.133 76 R CA 2.956 59.017 56.100 -0.065 0.000 0.935 76 R CB -0.112 30.159 30.300 -0.048 0.000 0.853 76 R HN 0.348 8.584 8.270 -0.058 0.000 0.433 77 I N -2.273 118.256 120.570 -0.069 0.000 2.315 77 I HA -0.309 nan 4.170 nan 0.000 0.248 77 I C 1.027 177.077 176.117 -0.112 0.000 1.117 77 I CA 2.367 63.629 61.300 -0.063 0.000 1.404 77 I CB 0.030 38.004 38.000 -0.044 0.000 1.071 77 I HN -0.112 8.060 8.210 -0.063 0.000 0.419 78 Q N -0.185 119.496 119.800 -0.199 0.000 2.230 78 Q HA -0.344 nan 4.340 nan 0.000 0.202 78 Q C 2.211 178.041 176.000 -0.284 0.000 0.963 78 Q CA 3.315 58.879 55.803 -0.399 0.000 0.866 78 Q CB -0.348 28.051 28.738 -0.565 0.000 0.931 78 Q HN -0.382 7.764 8.270 -0.172 0.021 0.452 79 D N 0.588 120.892 120.400 -0.160 0.000 2.178 79 D HA -0.260 nan 4.640 nan 0.000 0.201 79 D C 2.417 178.705 176.300 -0.020 0.000 0.980 79 D CA 3.477 57.425 54.000 -0.087 0.000 0.842 79 D CB -0.284 40.465 40.800 -0.085 0.000 0.948 79 D HN 0.145 8.426 8.370 -0.148 0.000 0.472 80 L N -0.130 121.084 121.223 -0.016 0.000 2.095 80 L HA -0.206 nan 4.340 nan 0.000 0.204 80 L C 1.161 178.091 176.870 0.100 0.000 1.080 80 L CA 2.941 57.815 54.840 0.057 0.000 0.759 80 L CB -0.018 42.059 42.059 0.030 0.000 0.914 80 L HN -0.563 7.542 8.230 -0.051 0.094 0.439 81 E N -0.644 119.591 120.200 0.058 0.000 2.085 81 E HA -0.475 nan 4.350 nan 0.000 0.194 81 E C 2.574 179.283 176.600 0.181 0.000 0.994 81 E CA 3.724 60.200 56.400 0.128 0.000 0.801 81 E CB -0.409 29.403 29.700 0.186 0.000 0.743 81 E HN -0.142 8.214 8.360 -0.006 0.000 0.453 82 K N -1.080 119.419 120.400 0.167 0.000 2.057 82 K HA -0.292 nan 4.320 nan 0.000 0.206 82 K C 2.274 178.982 176.600 0.179 0.000 1.050 82 K CA 3.206 59.612 56.287 0.198 0.000 0.935 82 K CB 0.013 32.610 32.500 0.162 0.000 0.715 82 K HN -0.422 7.869 8.250 0.069 0.000 0.439 83 Y N 0.732 121.054 120.300 0.037 0.000 2.242 83 Y HA -0.391 nan 4.550 nan 0.000 0.291 83 Y C 1.957 177.876 175.900 0.031 0.000 1.137 83 Y CA 3.458 61.574 58.100 0.026 0.000 1.181 83 Y CB 0.068 38.533 38.460 0.010 0.000 0.989 83 Y HN -0.410 8.020 8.280 0.251 0.000 0.527 84 V N -0.545 119.419 119.914 0.083 0.000 2.295 84 V HA -0.563 nan 4.120 nan 0.000 0.246 84 V C 2.044 178.119 176.094 -0.032 0.000 1.049 84 V CA 4.686 66.982 62.300 -0.006 0.000 1.024 84 V CB -0.964 30.893 31.823 0.056 0.000 0.648 84 V HN 0.367 8.660 8.190 0.172 0.000 0.447 85 E N -1.028 119.185 120.200 0.022 0.000 2.072 85 E HA -0.367 nan 4.350 nan 0.000 0.191 85 E C 1.661 178.259 176.600 -0.003 0.000 0.985 85 E CA 2.859 59.273 56.400 0.023 0.000 0.801 85 E CB -0.390 29.340 29.700 0.050 0.000 0.750 85 E HN -0.564 7.834 8.360 0.063 0.000 0.452 86 D N -2.066 118.321 120.400 -0.021 0.000 2.144 86 D HA -0.188 nan 4.640 nan 0.000 0.200 86 D C 2.008 178.247 176.300 -0.101 0.000 0.978 86 D CA 3.326 57.306 54.000 -0.034 0.000 0.833 86 D CB 0.299 41.096 40.800 -0.004 0.000 0.961 86 D HN 0.009 8.380 8.370 0.002 0.000 0.470 87 T N -2.419 111.992 114.554 -0.239 0.000 2.995 87 T HA -0.183 nan 4.350 nan 0.000 0.269 87 T C 1.977 176.602 174.700 -0.125 0.000 1.091 87 T CA 3.188 65.136 62.100 -0.253 0.000 1.128 87 T CB -0.505 68.100 68.868 -0.439 0.000 0.891 87 T HN -0.002 8.052 8.240 -0.309 0.000 0.492 88 K N 2.628 122.992 120.400 -0.060 0.000 2.025 88 K HA -0.263 nan 4.320 nan 0.000 0.207 88 K C 1.790 178.457 176.600 0.112 0.000 1.049 88 K CA 3.248 59.557 56.287 0.036 0.000 0.933 88 K CB -0.097 32.454 32.500 0.085 0.000 0.714 88 K HN -0.302 7.814 8.250 -0.075 0.089 0.438 89 I N -0.090 120.533 120.570 0.089 0.000 2.226 89 I HA -0.577 nan 4.170 nan 0.000 0.245 89 I C 2.108 178.289 176.117 0.106 0.000 1.100 89 I CA 4.139 65.509 61.300 0.117 0.000 1.374 89 I CB -0.194 37.845 38.000 0.065 0.000 1.057 89 I HN 0.252 8.489 8.210 0.045 0.000 0.413 90 D N 0.114 120.540 120.400 0.044 0.000 2.144 90 D HA -0.237 nan 4.640 nan 0.000 0.199 90 D C 2.653 178.978 176.300 0.041 0.000 0.984 90 D CA 3.674 57.697 54.000 0.038 0.000 0.834 90 D CB -0.480 40.318 40.800 -0.004 0.000 0.955 90 D HN -0.309 8.068 8.370 0.011 0.000 0.465 91 L N -0.438 120.771 121.223 -0.024 0.000 2.072 91 L HA -0.325 nan 4.340 nan 0.000 0.205 91 L C 1.958 178.756 176.870 -0.120 0.000 1.079 91 L CA 3.071 57.837 54.840 -0.123 0.000 0.752 91 L CB -0.145 41.763 42.059 -0.251 0.000 0.906 91 L HN -0.713 7.403 8.230 -0.031 0.095 0.436 92 W N -1.227 120.092 121.300 0.032 0.000 2.467 92 W HA -0.374 nan 4.660 nan 0.000 0.275 92 W C 2.048 178.594 176.519 0.044 0.000 1.239 92 W CA 3.760 61.125 57.345 0.034 0.000 1.266 92 W CB 0.008 29.473 29.460 0.008 0.000 1.112 92 W HN 0.290 8.560 8.180 0.151 0.000 0.576 93 S N 0.156 116.006 115.700 0.251 0.000 2.387 93 S HA -0.336 nan 4.470 nan 0.000 0.226 93 S C 1.383 176.062 174.600 0.131 0.000 1.026 93 S CA 4.121 62.420 58.200 0.165 0.000 0.972 93 S CB -0.487 62.783 63.200 0.116 0.000 0.814 93 S HN 0.238 8.575 8.310 0.217 0.103 0.477 94 Y N 3.255 123.567 120.300 0.021 0.000 2.145 94 Y HA -0.498 nan 4.550 nan 0.000 0.286 94 Y C 0.964 176.861 175.900 -0.005 0.000 1.145 94 Y CA 3.997 62.092 58.100 -0.009 0.000 1.148 94 Y CB 0.136 38.567 38.460 -0.048 0.000 0.981 94 Y HN -0.056 8.362 8.280 0.230 0.000 0.507 95 N N -0.920 117.875 118.700 0.158 0.000 2.104 95 N HA -0.475 nan 4.740 nan 0.000 0.190 95 N C 2.326 177.864 175.510 0.047 0.000 1.024 95 N CA 3.007 56.101 53.050 0.074 0.000 0.853 95 N CB -0.833 37.680 38.487 0.043 0.000 1.008 95 N HN -0.187 8.318 8.380 0.209 0.000 0.424 96 A N -0.092 122.794 122.820 0.110 0.000 1.877 96 A HA -0.250 nan 4.320 nan 0.000 0.216 96 A C 2.024 179.598 177.584 -0.018 0.000 1.186 96 A CA 3.251 55.331 52.037 0.073 0.000 0.620 96 A CB -0.753 18.303 19.000 0.093 0.000 0.822 96 A HN -0.033 8.223 8.150 0.177 0.000 0.443 97 E N -0.917 119.241 120.200 -0.070 0.000 2.110 97 E HA -0.266 nan 4.350 nan 0.000 0.193 97 E C 2.268 178.763 176.600 -0.175 0.000 0.988 97 E CA 2.438 58.769 56.400 -0.116 0.000 0.804 97 E CB -0.096 29.526 29.700 -0.131 0.000 0.745 97 E HN -0.486 7.843 8.360 -0.052 0.000 0.458 98 L N -0.502 120.545 121.223 -0.295 0.000 2.109 98 L HA -0.151 nan 4.340 nan 0.000 0.207 98 L C 1.477 178.277 176.870 -0.116 0.000 1.086 98 L CA 2.816 57.499 54.840 -0.261 0.000 0.760 98 L CB -0.219 41.612 42.059 -0.380 0.000 0.910 98 L HN -0.139 7.855 8.230 -0.393 0.000 0.437 99 L N -0.265 120.915 121.223 -0.072 0.000 1.976 99 L HA -0.340 nan 4.340 nan 0.000 0.209 99 L C 1.560 178.424 176.870 -0.010 0.000 1.071 99 L CA 3.618 58.448 54.840 -0.016 0.000 0.746 99 L CB -0.631 41.441 42.059 0.022 0.000 0.890 99 L HN -0.082 8.021 8.230 -0.083 0.078 0.432 100 V N -4.919 114.987 119.914 -0.013 0.000 2.490 100 V HA -0.382 nan 4.120 nan 0.000 0.250 100 V C 1.527 177.616 176.094 -0.008 0.000 1.061 100 V CA 3.308 65.606 62.300 -0.003 0.000 1.064 100 V CB -1.680 30.139 31.823 -0.006 0.000 0.670 100 V HN -0.088 8.090 8.190 -0.020 0.000 0.461 101 A N 0.725 123.528 122.820 -0.029 0.000 1.877 101 A HA -0.333 nan 4.320 nan 0.000 0.216 101 A C 1.866 179.446 177.584 -0.006 0.000 1.186 101 A CA 3.185 55.206 52.037 -0.026 0.000 0.620 101 A CB -0.756 18.213 19.000 -0.051 0.000 0.822 101 A HN -0.586 7.525 8.150 -0.048 0.011 0.443 102 L N -2.102 119.116 121.223 -0.008 0.000 2.005 102 L HA -0.490 nan 4.340 nan 0.000 0.207 102 L C 2.450 179.350 176.870 0.050 0.000 1.072 102 L CA 3.184 58.031 54.840 0.012 0.000 0.744 102 L CB -0.591 41.465 42.059 -0.005 0.000 0.895 102 L HN 0.136 8.352 8.230 -0.023 0.000 0.433 103 E N -1.222 119.007 120.200 0.049 0.000 2.086 103 E HA -0.477 nan 4.350 nan 0.000 0.200 103 E C 2.876 179.539 176.600 0.105 0.000 1.012 103 E CA 3.237 59.692 56.400 0.091 0.000 0.812 103 E CB -0.662 29.076 29.700 0.063 0.000 0.743 103 E HN -0.091 8.285 8.360 0.026 0.000 0.453 104 N N -0.791 117.944 118.700 0.058 0.000 2.142 104 N HA -0.254 nan 4.740 nan 0.000 0.186 104 N C 2.362 177.898 175.510 0.043 0.000 1.023 104 N CA 2.794 55.867 53.050 0.039 0.000 0.852 104 N CB -0.408 38.087 38.487 0.014 0.000 0.998 104 N HN 0.103 8.496 8.380 0.039 0.010 0.424 105 Q N 0.390 120.221 119.800 0.053 0.000 2.084 105 Q HA -0.311 nan 4.340 nan 0.000 0.202 105 Q C 2.013 178.070 176.000 0.095 0.000 0.978 105 Q CA 3.125 58.960 55.803 0.055 0.000 0.844 105 Q CB -0.163 28.604 28.738 0.048 0.000 0.898 105 Q HN -0.329 7.970 8.270 0.049 0.000 0.426 106 H N -0.906 118.180 119.070 0.027 0.000 2.389 106 H HA -0.249 nan 4.556 nan 0.000 0.299 106 H C 2.075 177.438 175.328 0.057 0.000 1.081 106 H CA 3.888 59.963 56.048 0.044 0.000 1.345 106 H CB 0.640 30.426 29.762 0.040 0.000 1.393 106 H HN 0.096 8.416 8.280 0.198 0.078 0.520 107 T N 2.528 117.061 114.554 -0.036 0.000 2.737 107 T HA -0.273 nan 4.350 nan 0.000 0.265 107 T C 2.245 176.913 174.700 -0.054 0.000 1.038 107 T CA 5.467 67.518 62.100 -0.083 0.000 1.144 107 T CB -0.464 68.408 68.868 0.007 0.000 0.866 107 T HN 0.048 8.244 8.240 0.074 0.088 0.434 108 I N 1.364 121.922 120.570 -0.020 0.000 2.286 108 I HA -0.592 nan 4.170 nan 0.000 0.248 108 I C 1.302 177.427 176.117 0.013 0.000 1.115 108 I CA 4.528 65.821 61.300 -0.012 0.000 1.392 108 I CB -0.246 37.746 38.000 -0.012 0.000 1.065 108 I HN -0.061 8.146 8.210 -0.005 0.000 0.418 109 D N 0.130 120.545 120.400 0.025 0.000 2.123 109 D HA -0.170 nan 4.640 nan 0.000 0.200 109 D C 2.437 178.804 176.300 0.111 0.000 0.976 109 D CA 3.323 57.390 54.000 0.112 0.000 0.831 109 D CB -0.169 40.713 40.800 0.137 0.000 0.974 109 D HN -0.388 7.992 8.370 0.016 0.000 0.469 110 L N -0.675 120.507 121.223 -0.069 0.000 2.012 110 L HA -0.372 nan 4.340 nan 0.000 0.210 110 L C 1.584 178.437 176.870 -0.029 0.000 1.073 110 L CA 3.561 58.331 54.840 -0.118 0.000 0.748 110 L CB 0.059 41.929 42.059 -0.316 0.000 0.891 110 L HN 0.326 8.341 8.230 -0.179 0.107 0.431 111 T N -3.188 111.389 114.554 0.038 0.000 2.904 111 T HA -0.348 nan 4.350 nan 0.000 0.267 111 T C 1.835 176.608 174.700 0.122 0.000 1.059 111 T CA 4.098 66.294 62.100 0.160 0.000 1.137 111 T CB -1.058 67.911 68.868 0.169 0.000 0.879 111 T HN 0.117 8.363 8.240 0.010 0.000 0.467 112 D N 2.047 122.487 120.400 0.067 0.000 2.117 112 D HA -0.280 nan 4.640 nan 0.000 0.197 112 D C 1.623 177.889 176.300 -0.056 0.000 0.987 112 D CA 3.004 57.039 54.000 0.059 0.000 0.829 112 D CB -0.282 40.614 40.800 0.161 0.000 0.961 112 D HN -0.381 8.030 8.370 0.067 0.000 0.460 113 S N -0.275 115.304 115.700 -0.202 0.000 2.351 113 S HA -0.337 nan 4.470 nan 0.000 0.220 113 S C 2.203 176.550 174.600 -0.422 0.000 1.035 113 S CA 3.735 61.526 58.200 -0.681 0.000 1.031 113 S CB -0.064 62.782 63.200 -0.591 0.000 0.928 113 S HN 0.029 8.239 8.310 -0.039 0.076 0.433 114 E N 0.719 120.746 120.200 -0.288 0.000 2.118 114 E HA -0.385 nan 4.350 nan 0.000 0.195 114 E C 2.394 178.673 176.600 -0.535 0.000 0.992 114 E CA 2.573 58.740 56.400 -0.388 0.000 0.804 114 E CB -0.502 28.941 29.700 -0.427 0.000 0.741 114 E HN -0.375 7.870 8.360 -0.191 0.000 0.458 115 M N 0.153 119.503 119.600 -0.417 0.000 2.067 115 M HA -0.376 nan 4.480 nan 0.000 0.260 115 M C 1.691 177.912 176.300 -0.131 0.000 1.069 115 M CA 2.977 58.112 55.300 -0.275 0.000 1.117 115 M CB -0.121 32.453 32.600 -0.044 0.000 1.334 115 M HN -0.149 8.002 8.290 -0.221 0.007 0.407 116 N N -1.110 117.527 118.700 -0.104 0.000 2.149 116 N HA -0.397 nan 4.740 nan 0.000 0.188 116 N C 1.998 177.549 175.510 0.068 0.000 1.019 116 N CA 3.730 56.813 53.050 0.055 0.000 0.857 116 N CB 0.063 38.561 38.487 0.019 0.000 0.997 116 N HN -0.159 8.127 8.380 -0.158 0.000 0.426 117 K N -0.294 120.049 120.400 -0.095 0.000 2.097 117 K HA -0.372 nan 4.320 nan 0.000 0.206 117 K C 2.394 178.983 176.600 -0.018 0.000 1.049 117 K CA 3.301 59.547 56.287 -0.069 0.000 0.933 117 K CB -0.212 32.201 32.500 -0.145 0.000 0.717 117 K HN 0.052 8.081 8.250 -0.205 0.098 0.442 118 L N -0.059 121.126 121.223 -0.064 0.000 2.083 118 L HA -0.312 nan 4.340 nan 0.000 0.209 118 L C 1.353 178.275 176.870 0.086 0.000 1.083 118 L CA 2.856 57.675 54.840 -0.035 0.000 0.752 118 L CB -0.521 41.453 42.059 -0.141 0.000 0.899 118 L HN -0.259 7.878 8.230 -0.155 0.000 0.433 119 F N 0.357 120.339 119.950 0.054 0.000 2.075 119 F HA -0.517 nan 4.527 nan 0.000 0.297 119 F C 1.406 177.338 175.800 0.220 0.000 1.113 119 F CA 4.256 62.371 58.000 0.192 0.000 1.218 119 F CB 0.099 39.245 39.000 0.243 0.000 0.984 119 F HN -0.095 8.281 8.300 0.264 0.083 0.472 120 E N -1.598 118.771 120.200 0.282 0.000 2.118 120 E HA -0.462 nan 4.350 nan 0.000 0.195 120 E C 2.461 179.075 176.600 0.023 0.000 0.992 120 E CA 3.404 59.899 56.400 0.158 0.000 0.804 120 E CB -0.712 29.080 29.700 0.153 0.000 0.741 120 E HN 0.052 8.639 8.360 0.379 0.000 0.458 121 K N -0.137 120.272 120.400 0.015 0.000 2.025 121 K HA -0.279 nan 4.320 nan 0.000 0.207 121 K C 2.415 178.978 176.600 -0.061 0.000 1.049 121 K CA 3.464 59.743 56.287 -0.013 0.000 0.933 121 K CB -0.061 32.443 32.500 0.006 0.000 0.714 121 K HN 0.096 8.358 8.250 0.043 0.014 0.438 122 T N 2.107 116.615 114.554 -0.076 0.000 2.821 122 T HA -0.253 nan 4.350 nan 0.000 0.267 122 T C 1.918 176.333 174.700 -0.474 0.000 1.046 122 T CA 4.456 66.443 62.100 -0.188 0.000 1.139 122 T CB -0.765 68.088 68.868 -0.026 0.000 0.871 122 T HN -0.137 8.087 8.240 -0.026 0.000 0.454 123 R N 1.555 121.776 120.500 -0.465 0.000 2.080 123 R HA -0.449 nan 4.340 nan 0.000 0.236 123 R C 1.931 178.063 176.300 -0.278 0.000 1.137 123 R CA 3.666 59.484 56.100 -0.470 0.000 0.943 123 R CB -0.078 30.156 30.300 -0.109 0.000 0.846 123 R HN 0.038 8.124 8.270 -0.306 0.000 0.431 124 R N -2.993 117.416 120.500 -0.151 0.000 2.105 124 R HA -0.394 nan 4.340 nan 0.000 0.239 124 R C 1.556 177.789 176.300 -0.112 0.000 1.135 124 R CA 3.037 59.078 56.100 -0.098 0.000 0.967 124 R CB -0.283 29.984 30.300 -0.055 0.000 0.861 124 R HN -0.203 7.993 8.270 -0.123 0.000 0.442 125 Q N -2.243 117.480 119.800 -0.129 0.000 2.079 125 Q HA -0.224 nan 4.340 nan 0.000 0.200 125 Q C 1.635 177.615 176.000 -0.033 0.000 0.974 125 Q CA 2.528 58.291 55.803 -0.067 0.000 0.840 125 Q CB 0.117 28.806 28.738 -0.082 0.000 0.898 125 Q HN -0.718 7.441 8.270 -0.158 0.017 0.430 126 L N -3.894 117.196 121.223 -0.222 0.000 2.362 126 L HA -0.221 nan 4.340 nan 0.000 0.219 126 L C 0.693 177.568 176.870 0.009 0.000 1.134 126 L CA 1.093 55.814 54.840 -0.199 0.000 0.807 126 L CB -0.121 41.654 42.059 -0.472 0.000 0.927 126 L HN -0.452 7.573 8.230 -0.342 0.000 0.447 127 R N -3.388 117.081 120.500 -0.051 0.000 3.726 127 R HA -0.526 nan 4.340 nan 0.000 0.510 127 R C 1.404 177.738 176.300 0.057 0.000 0.241 127 R CA 2.264 58.348 56.100 -0.026 0.000 1.592 127 R CB -1.533 28.696 30.300 -0.118 0.000 0.955 127 R HN -0.674 7.492 8.270 -0.114 0.037 0.585 128 E N 0.751 121.030 120.200 0.133 0.000 2.511 128 E HA -0.033 nan 4.350 nan 0.000 0.196 128 E C 1.115 177.783 176.600 0.113 0.000 1.066 128 E CA 1.273 57.749 56.400 0.127 0.000 0.871 128 E CB -0.576 29.221 29.700 0.161 0.000 0.863 128 E HN 0.478 8.949 8.360 0.185 0.000 0.520 129 N N -1.412 117.392 118.700 0.173 0.000 2.336 129 N HA 0.032 nan 4.740 nan 0.000 0.189 129 N C -1.551 174.085 175.510 0.210 0.000 1.113 129 N CA 0.167 53.354 53.050 0.228 0.000 0.858 129 N CB 0.659 39.383 38.487 0.395 0.000 0.970 129 N HN -0.221 8.181 8.380 0.184 0.089 0.471 130 A N -2.266 120.640 122.820 0.143 0.000 2.566 130 A HA 0.629 nan 4.320 nan 0.000 0.292 130 A C -2.086 175.640 177.584 0.236 0.000 1.112 130 A CA -0.948 51.200 52.037 0.187 0.000 0.707 130 A CB 2.812 21.804 19.000 -0.013 0.000 1.302 130 A HN -0.912 7.245 8.150 0.095 0.050 0.409 131 E N -0.757 119.644 120.200 0.335 0.000 2.266 131 E HA 0.243 nan 4.350 nan 0.000 0.268 131 E C -1.237 175.548 176.600 0.309 0.000 0.879 131 E CA -1.551 55.033 56.400 0.306 0.000 0.762 131 E CB 3.722 33.625 29.700 0.338 0.000 1.199 131 E HN 0.217 8.763 8.360 0.310 0.000 0.422 132 E N 6.135 126.502 120.200 0.278 0.000 2.166 132 E HA -0.054 nan 4.350 nan 0.000 0.279 132 E C 0.076 176.713 176.600 0.061 0.000 1.095 132 E CA 0.207 56.704 56.400 0.162 0.000 0.888 132 E CB 0.005 29.809 29.700 0.172 0.000 1.041 132 E HN 0.578 9.086 8.360 0.247 0.000 0.414 133 M N 6.764 126.371 119.600 0.011 0.000 2.686 133 M HA -0.133 nan 4.480 nan 0.000 0.246 133 M C 0.526 176.812 176.300 -0.024 0.000 1.096 133 M CA 1.151 56.454 55.300 0.005 0.000 1.076 133 M CB 0.000 32.601 32.600 0.001 0.000 1.504 133 M HN 0.686 8.964 8.290 -0.019 0.000 0.524 134 G N -2.101 106.657 108.800 -0.070 0.000 2.162 134 G HA2 -0.407 nan 3.960 nan 0.000 0.260 134 G HA3 -0.407 nan 3.960 nan 0.000 0.260 134 G C -0.507 174.336 174.900 -0.094 0.000 0.976 134 G CA 0.552 45.580 45.100 -0.120 0.000 0.655 134 G HN 0.380 8.535 8.290 -0.076 0.089 0.533 135 N N -0.993 117.683 118.700 -0.041 0.000 2.433 135 N HA 0.063 nan 4.740 nan 0.000 0.270 135 N C 0.594 176.159 175.510 0.092 0.000 1.354 135 N CA -2.253 50.825 53.050 0.045 0.000 0.889 135 N CB -0.289 38.223 38.487 0.041 0.000 1.285 135 N HN -0.489 7.803 8.380 -0.045 0.061 0.503 136 G N -1.022 107.805 108.800 0.044 0.000 2.184 136 G HA2 -0.395 nan 3.960 nan 0.000 0.264 136 G HA3 -0.395 nan 3.960 nan 0.000 0.264 136 G C -0.482 174.501 174.900 0.138 0.000 0.975 136 G CA 0.901 46.102 45.100 0.169 0.000 0.642 136 G HN -0.189 7.956 8.290 -0.143 0.059 0.536 137 C N 1.244 120.541 119.300 -0.006 0.000 2.351 137 C HA 0.327 nan 4.460 nan 0.000 0.326 137 C C -1.086 173.794 174.990 -0.183 0.000 1.272 137 C CA -0.843 58.155 59.018 -0.033 0.000 1.650 137 C CB 0.494 28.261 27.740 0.046 0.000 2.257 137 C HN -0.468 7.911 8.230 -0.009 -0.154 0.505 138 F N 2.209 122.217 119.950 0.097 0.000 2.394 138 F HA 0.262 nan 4.527 nan 0.000 0.340 138 F C -0.857 174.914 175.800 -0.049 0.000 1.105 138 F CA -0.762 57.247 58.000 0.015 0.000 1.124 138 F CB 1.307 40.276 39.000 -0.052 0.000 1.145 138 F HN 0.356 8.733 8.300 0.127 0.000 0.505 139 K N 4.671 125.121 120.400 0.084 0.000 2.284 139 K HA 0.209 nan 4.320 nan 0.000 0.287 139 K C -1.295 175.164 176.600 -0.235 0.000 1.081 139 K CA -0.941 55.258 56.287 -0.146 0.000 0.910 139 K CB 0.214 32.553 32.500 -0.268 0.000 1.088 139 K HN 0.759 9.093 8.250 0.139 0.000 0.478 140 I N 7.014 127.432 120.570 -0.254 0.000 2.371 140 I HA 0.047 nan 4.170 nan 0.000 0.290 140 I C 0.273 176.166 176.117 -0.372 0.000 1.028 140 I CA -0.044 61.083 61.300 -0.290 0.000 1.345 140 I CB 0.649 38.426 38.000 -0.372 0.000 1.407 140 I HN 0.383 8.465 8.210 -0.215 0.000 0.501 141 Y N 9.566 129.769 120.300 -0.162 0.000 2.928 141 Y HA -0.050 nan 4.550 nan 0.000 0.390 141 Y C -2.117 173.789 175.900 0.009 0.000 1.101 141 Y CA -0.749 57.306 58.100 -0.075 0.000 1.777 141 Y CB -1.475 36.959 38.460 -0.044 0.000 1.720 141 Y HN 0.371 8.739 8.280 0.147 0.000 0.484 142 H N -6.685 112.429 119.070 0.074 0.000 2.987 142 H HA 0.170 nan 4.556 nan 0.000 0.316 142 H C -2.099 173.247 175.328 0.030 0.000 1.380 142 H CA -1.682 54.413 56.048 0.078 0.000 1.160 142 H CB 1.668 31.497 29.762 0.111 0.000 1.865 142 H HN -0.741 7.333 8.280 -0.253 0.054 0.521 143 K N 0.638 121.211 120.400 0.287 0.000 2.412 143 K HA -0.095 nan 4.320 nan 0.000 0.284 143 K C -0.905 175.827 176.600 0.221 0.000 1.046 143 K CA 0.357 56.754 56.287 0.183 0.000 0.999 143 K CB 0.158 32.758 32.500 0.167 0.000 0.941 143 K HN -0.017 8.863 8.250 0.323 -0.436 0.474 144 c N 7.108 125.739 118.600 0.052 0.000 2.437 144 c HA 0.256 nan 4.570 nan 0.000 0.307 144 c C -1.187 172.923 174.090 0.034 0.000 1.093 144 c CA -2.117 54.230 56.329 0.030 0.000 1.463 144 c CB 0.311 42.726 42.510 -0.159 0.000 1.926 144 c HN 0.386 8.614 8.230 -0.004 0.000 0.420 145 D N 6.437 126.880 120.400 0.072 0.000 2.380 145 D HA -0.081 nan 4.640 nan 0.000 0.254 145 D C 0.853 177.163 176.300 0.016 0.000 1.288 145 D CA -0.660 53.372 54.000 0.052 0.000 1.008 145 D CB 0.851 41.688 40.800 0.062 0.000 1.099 145 D HN -0.129 8.309 8.370 0.114 0.000 0.537 146 N N -0.839 117.867 118.700 0.010 0.000 2.289 146 N HA -0.327 nan 4.740 nan 0.000 0.184 146 N C 2.169 177.648 175.510 -0.052 0.000 1.016 146 N CA 3.007 56.032 53.050 -0.041 0.000 0.872 146 N CB -0.263 38.224 38.487 0.001 0.000 0.973 146 N HN 0.293 9.070 8.380 0.030 -0.379 0.433 147 A N -0.054 122.764 122.820 -0.004 0.000 1.970 147 A HA -0.056 nan 4.320 nan 0.000 0.216 147 A C 1.851 179.451 177.584 0.025 0.000 1.170 147 A CA 2.695 54.735 52.037 0.006 0.000 0.645 147 A CB -0.795 18.221 19.000 0.027 0.000 0.816 147 A HN -0.148 8.205 8.150 0.018 -0.192 0.447 148 c N -0.283 118.351 118.600 0.056 0.000 2.436 148 c HA -0.295 nan 4.570 nan 0.000 0.277 148 c C 2.278 176.369 174.090 0.001 0.000 1.241 148 c CA 3.552 59.944 56.329 0.106 0.000 1.721 148 c CB -1.318 41.270 42.510 0.129 0.000 2.043 148 c HN -0.384 8.080 8.230 0.059 -0.198 0.472 149 I N 0.787 121.288 120.570 -0.114 0.000 2.194 149 I HA -0.525 nan 4.170 nan 0.000 0.246 149 I C 2.196 178.165 176.117 -0.247 0.000 1.093 149 I CA 2.923 64.074 61.300 -0.249 0.000 1.355 149 I CB -1.653 36.088 38.000 -0.432 0.000 1.046 149 I HN 0.164 8.315 8.210 -0.099 0.000 0.413 150 E N -0.587 119.510 120.200 -0.173 0.000 2.110 150 E HA -0.331 nan 4.350 nan 0.000 0.193 150 E C 2.663 179.204 176.600 -0.098 0.000 0.988 150 E CA 3.057 59.374 56.400 -0.139 0.000 0.804 150 E CB -0.470 29.183 29.700 -0.079 0.000 0.745 150 E HN 0.077 8.351 8.360 -0.143 0.000 0.458 151 S N -0.313 115.371 115.700 -0.026 0.000 2.423 151 S HA -0.227 nan 4.470 nan 0.000 0.231 151 S C 2.344 176.956 174.600 0.020 0.000 1.014 151 S CA 3.729 61.950 58.200 0.035 0.000 0.965 151 S CB -0.595 62.682 63.200 0.129 0.000 0.785 151 S HN -0.014 8.203 8.310 -0.004 0.090 0.495 152 I N 2.776 123.298 120.570 -0.080 0.000 2.202 152 I HA -0.421 nan 4.170 nan 0.000 0.242 152 I C 2.549 178.500 176.117 -0.278 0.000 1.091 152 I CA 3.497 64.666 61.300 -0.219 0.000 1.368 152 I CB -0.348 37.405 38.000 -0.413 0.000 1.058 152 I HN -0.345 7.705 8.210 -0.097 0.102 0.410 153 R N -0.490 119.762 120.500 -0.413 0.000 2.070 153 R HA -0.365 nan 4.340 nan 0.000 0.233 153 R C 1.623 177.827 176.300 -0.160 0.000 1.137 153 R CA 3.403 59.201 56.100 -0.504 0.000 0.945 153 R CB -0.075 29.919 30.300 -0.510 0.000 0.845 153 R HN -0.135 7.909 8.270 -0.376 0.000 0.430 154 N N -4.202 114.442 118.700 -0.094 0.000 2.434 154 N HA -0.079 nan 4.740 nan 0.000 0.196 154 N C 0.249 175.758 175.510 -0.002 0.000 1.183 154 N CA -0.623 52.413 53.050 -0.023 0.000 0.849 154 N CB -0.438 38.040 38.487 -0.015 0.000 0.992 154 N HN -0.176 8.137 8.380 -0.113 0.000 0.460 155 G N -2.389 106.407 108.800 -0.005 0.000 2.147 155 G HA2 -0.347 nan 3.960 nan 0.000 0.244 155 G HA3 -0.347 nan 3.960 nan 0.000 0.244 155 G C 0.148 175.075 174.900 0.045 0.000 1.005 155 G CA 0.549 45.662 45.100 0.022 0.000 0.713 155 G HN -0.406 7.677 8.290 -0.038 0.183 0.515 156 T N -5.043 109.545 114.554 0.058 0.000 3.129 156 T HA 0.085 nan 4.350 nan 0.000 0.267 156 T C -0.240 174.523 174.700 0.106 0.000 1.018 156 T CA -1.610 60.527 62.100 0.062 0.000 0.903 156 T CB 0.573 69.462 68.868 0.035 0.000 1.067 156 T HN -0.329 8.090 8.240 0.047 -0.150 0.549 157 Y N 4.179 124.485 120.300 0.010 0.000 2.650 157 Y HA -0.271 nan 4.550 nan 0.000 0.331 157 Y C -1.071 174.885 175.900 0.092 0.000 1.165 157 Y CA 0.861 58.991 58.100 0.050 0.000 1.473 157 Y CB 0.545 39.012 38.460 0.012 0.000 1.224 157 Y HN -0.749 7.602 8.280 0.221 0.062 0.533 158 D N 8.051 128.264 120.400 -0.312 0.000 2.396 158 D HA 0.056 nan 4.640 nan 0.000 0.225 158 D C 0.088 176.132 176.300 -0.427 0.000 1.121 158 D CA -1.757 52.097 54.000 -0.245 0.000 0.853 158 D CB 0.658 41.345 40.800 -0.189 0.000 1.043 158 D HN 0.125 8.325 8.370 -0.283 0.000 0.500 159 H N 3.836 122.724 119.070 -0.303 0.000 2.421 159 H HA -0.208 nan 4.556 nan 0.000 0.298 159 H C 1.752 177.039 175.328 -0.068 0.000 1.087 159 H CA 2.253 58.226 56.048 -0.125 0.000 1.330 159 H CB 0.163 29.997 29.762 0.119 0.000 1.388 159 H HN 0.393 8.794 8.280 0.201 0.000 0.526 160 D N -0.055 119.903 120.400 -0.737 0.000 2.117 160 D HA -0.246 nan 4.640 nan 0.000 0.197 160 D C 2.557 178.618 176.300 -0.398 0.000 0.987 160 D CA 3.619 57.243 54.000 -0.628 0.000 0.829 160 D CB 0.002 40.552 40.800 -0.417 0.000 0.961 160 D HN -0.137 8.205 8.370 -0.479 -0.260 0.460 161 V N -1.386 118.266 119.914 -0.437 0.000 2.439 161 V HA -0.283 nan 4.120 nan 0.000 0.253 161 V C 0.991 176.645 176.094 -0.733 0.000 1.074 161 V CA 2.726 64.659 62.300 -0.612 0.000 1.076 161 V CB -0.335 30.991 31.823 -0.829 0.000 0.664 161 V HN -0.435 7.511 8.190 -0.406 0.000 0.461 162 Y N -7.399 112.688 120.300 -0.354 0.000 2.588 162 Y HA 0.312 nan 4.550 nan 0.000 0.247 162 Y C 0.136 175.925 175.900 -0.184 0.000 1.157 162 Y CA -1.807 56.078 58.100 -0.359 0.000 1.215 162 Y CB -0.066 37.911 38.460 -0.805 0.000 1.245 162 Y HN -0.575 7.428 8.280 -0.211 0.151 0.534 163 R N 2.281 122.757 120.500 -0.040 0.000 2.081 163 R HA -0.429 nan 4.340 nan 0.000 0.235 163 R C 1.225 177.546 176.300 0.035 0.000 1.131 163 R CA 4.659 60.766 56.100 0.011 0.000 0.960 163 R CB -0.303 29.951 30.300 -0.076 0.000 0.856 163 R HN -0.080 7.973 8.270 -0.154 0.124 0.436 164 D N -2.423 117.977 120.400 0.000 0.000 2.123 164 D HA -0.239 nan 4.640 nan 0.000 0.200 164 D C 1.852 178.178 176.300 0.043 0.000 0.976 164 D CA 4.047 58.058 54.000 0.019 0.000 0.831 164 D CB -0.586 40.210 40.800 -0.006 0.000 0.974 164 D HN 0.151 8.495 8.370 -0.042 0.000 0.469 165 E N 1.106 121.337 120.200 0.052 0.000 2.051 165 E HA -0.308 nan 4.350 nan 0.000 0.192 165 E C 1.637 178.314 176.600 0.129 0.000 0.991 165 E CA 2.801 59.258 56.400 0.094 0.000 0.799 165 E CB -0.018 29.759 29.700 0.128 0.000 0.748 165 E HN -0.241 8.135 8.360 0.027 0.000 0.449 166 A N -0.331 122.589 122.820 0.167 0.000 1.877 166 A HA -0.247 nan 4.320 nan 0.000 0.216 166 A C 2.319 179.917 177.584 0.023 0.000 1.186 166 A CA 3.196 55.338 52.037 0.176 0.000 0.620 166 A CB -0.649 18.499 19.000 0.247 0.000 0.822 166 A HN 0.112 8.362 8.150 0.168 0.000 0.443 167 L N -2.759 118.479 121.223 0.025 0.000 2.131 167 L HA -0.485 nan 4.340 nan 0.000 0.210 167 L C 2.283 179.163 176.870 0.016 0.000 1.092 167 L CA 2.839 57.680 54.840 0.001 0.000 0.759 167 L CB -0.694 41.432 42.059 0.110 0.000 0.903 167 L HN 0.295 8.459 8.230 0.065 0.105 0.435 168 N N -0.220 118.503 118.700 0.038 0.000 2.080 168 N HA -0.346 nan 4.740 nan 0.000 0.189 168 N C 1.963 177.485 175.510 0.019 0.000 1.036 168 N CA 3.716 56.794 53.050 0.047 0.000 0.846 168 N CB -0.002 38.516 38.487 0.052 0.000 1.015 168 N HN -0.046 8.364 8.380 0.050 0.000 0.423 169 N N -1.074 117.638 118.700 0.020 0.000 2.137 169 N HA -0.363 nan 4.740 nan 0.000 0.190 169 N C 1.229 176.683 175.510 -0.094 0.000 1.017 169 N CA 3.083 56.157 53.050 0.041 0.000 0.859 169 N CB 0.092 38.672 38.487 0.155 0.000 1.002 169 N HN -0.348 8.059 8.380 0.044 0.000 0.428 170 R N -2.736 117.547 120.500 -0.361 0.000 2.066 170 R HA -0.096 nan 4.340 nan 0.000 0.224 170 R C 1.310 177.265 176.300 -0.576 0.000 1.122 170 R CA 2.407 57.996 56.100 -0.852 0.000 0.974 170 R CB 0.746 30.309 30.300 -1.229 0.000 0.871 170 R HN -0.329 7.748 8.270 -0.277 0.027 0.435 171 F N -3.141 116.726 119.950 -0.138 0.000 2.304 171 F HA 0.118 nan 4.527 nan 0.000 0.267 171 F C 1.432 177.209 175.800 -0.039 0.000 1.062 171 F CA 0.840 58.793 58.000 -0.078 0.000 1.112 171 F CB 0.040 39.007 39.000 -0.055 0.000 1.118 171 F HN -0.357 7.810 8.300 -0.221 0.000 0.575 172 Q N -1.876 118.038 119.800 0.190 0.000 2.135 172 Q HA -0.482 nan 4.340 nan 0.000 0.218 172 Q C 2.440 178.487 176.000 0.078 0.000 1.058 172 Q CA 2.739 58.606 55.803 0.106 0.000 0.926 172 Q CB 0.096 28.880 28.738 0.077 0.000 1.065 172 Q HN -0.413 7.986 8.270 0.214 0.000 0.433 173 I N -2.696 117.912 120.570 0.064 0.000 4.763 173 I HA -0.484 nan 4.170 nan 0.000 0.060 173 I C 0.800 176.945 176.117 0.048 0.000 0.639 173 I CA 2.711 64.043 61.300 0.054 0.000 0.478 173 I CB -0.635 37.398 38.000 0.055 0.000 0.466 173 I HN -0.269 7.977 8.210 0.059 0.000 0.169 174 K N -2.316 118.113 120.400 0.048 0.000 2.887 174 K HA 0.202 nan 4.320 nan 0.000 0.165 174 K C -0.279 176.343 176.600 0.036 0.000 1.121 174 K CA -0.077 56.233 56.287 0.038 0.000 1.128 174 K CB 1.019 33.540 32.500 0.034 0.000 0.763 174 K HN 0.307 8.590 8.250 0.056 0.000 0.422 175 G N 0.000 108.826 108.800 0.043 0.000 5.446 175 G HA2 0.000 nan 3.960 nan 0.000 0.244 175 G HA3 0.000 nan 3.960 nan 0.000 0.244 175 G CA 0.000 45.122 45.100 0.037 0.000 0.502 175 G HN 0.000 8.321 8.290 0.052 0.000 0.925