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 1hgj_1_B 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 -0.001 0.000 0.244 1 G C 0.000 174.888 174.900 -0.021 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 L N 0.541 121.732 121.223 -0.053 0.000 2.201 2 L HA -0.117 nan 4.340 nan 0.000 0.212 2 L C 0.966 177.514 176.870 -0.536 0.000 1.105 2 L CA 2.250 56.895 54.840 -0.325 0.000 0.775 2 L CB 0.555 42.306 42.059 -0.513 0.000 0.913 2 L HN -0.114 8.440 8.230 0.040 -0.299 0.440 3 F N -4.434 115.519 119.950 0.004 0.000 2.714 3 F HA 0.088 nan 4.527 nan 0.000 0.294 3 F C 0.919 176.737 175.800 0.029 0.000 1.120 3 F CA -0.380 57.635 58.000 0.025 0.000 1.398 3 F CB 0.822 39.838 39.000 0.026 0.000 1.120 3 F HN -0.379 8.326 8.300 0.263 -0.247 0.589 4 G N -1.368 107.488 108.800 0.093 0.000 2.198 4 G HA2 -0.429 nan 3.960 nan 0.000 0.260 4 G HA3 -0.429 nan 3.960 nan 0.000 0.260 4 G C -0.633 174.216 174.900 -0.084 0.000 1.025 4 G CA 0.359 45.474 45.100 0.026 0.000 0.769 4 G HN 0.007 8.742 8.290 0.096 -0.387 0.507 5 A N 1.143 123.821 122.820 -0.238 0.000 1.864 5 A HA 0.222 nan 4.320 nan 0.000 0.213 5 A C -0.144 177.059 177.584 -0.635 0.000 1.266 5 A CA 1.139 52.638 52.037 -0.897 0.000 0.612 5 A CB 0.880 19.523 19.000 -0.595 0.000 0.940 5 A HN 0.052 8.426 8.150 -0.051 -0.255 0.463 6 I N -0.796 119.578 120.570 -0.327 0.000 2.618 6 I HA -0.385 nan 4.170 nan 0.000 0.284 6 I C -0.139 175.862 176.117 -0.194 0.000 1.146 6 I CA 1.619 62.775 61.300 -0.240 0.000 1.425 6 I CB 0.019 37.936 38.000 -0.138 0.000 1.383 6 I HN -0.439 7.935 8.210 -0.217 -0.294 0.562 7 A N 4.184 126.891 122.820 -0.188 0.000 2.798 7 A HA -0.324 nan 4.320 nan 0.000 0.282 7 A C -1.113 176.395 177.584 -0.126 0.000 1.464 7 A CA 0.962 52.918 52.037 -0.136 0.000 0.844 7 A CB -1.284 17.654 19.000 -0.102 0.000 1.006 7 A HN 0.620 8.643 8.150 -0.212 0.000 0.577 8 G N -2.146 106.546 108.800 -0.180 0.000 3.324 8 G HA2 0.228 nan 3.960 nan 0.000 0.188 8 G HA3 0.228 nan 3.960 nan 0.000 0.188 8 G C -0.313 174.512 174.900 -0.125 0.000 1.384 8 G CA -0.287 44.733 45.100 -0.135 0.000 0.841 8 G HN -0.373 7.751 8.290 -0.254 0.013 0.758 9 F N -0.441 119.439 119.950 -0.116 0.000 2.451 9 F HA 0.036 nan 4.527 nan 0.000 0.299 9 F C 0.078 175.785 175.800 -0.155 0.000 1.101 9 F CA 0.790 58.702 58.000 -0.146 0.000 1.436 9 F CB 0.509 39.381 39.000 -0.213 0.000 1.074 9 F HN 0.036 8.116 8.300 -0.203 0.098 0.553 10 I N 1.001 121.298 120.570 -0.456 0.000 2.291 10 I HA -0.092 nan 4.170 nan 0.000 0.290 10 I C 0.417 176.410 176.117 -0.205 0.000 1.050 10 I CA -0.351 60.764 61.300 -0.308 0.000 1.245 10 I CB -0.352 37.358 38.000 -0.485 0.000 1.405 10 I HN -0.275 7.461 8.210 -0.727 0.038 0.478 11 E N 8.357 128.497 120.200 -0.100 0.000 2.086 11 E HA -0.385 nan 4.350 nan 0.000 0.200 11 E C -0.686 175.863 176.600 -0.085 0.000 1.012 11 E CA 2.722 59.081 56.400 -0.068 0.000 0.812 11 E CB 0.164 29.853 29.700 -0.019 0.000 0.743 11 E HN 0.725 9.053 8.360 -0.055 0.000 0.453 12 N N -4.388 114.252 118.700 -0.100 0.000 3.046 12 N HA -0.016 nan 4.740 nan 0.000 0.243 12 N C -1.223 174.180 175.510 -0.179 0.000 1.452 12 N CA -0.592 52.393 53.050 -0.109 0.000 0.882 12 N CB 1.218 39.679 38.487 -0.044 0.000 1.425 12 N HN -0.466 7.856 8.380 -0.097 0.000 0.517 13 G N -2.191 106.500 108.800 -0.181 0.000 2.580 13 G HA2 0.138 nan 3.960 nan 0.000 0.278 13 G HA3 0.138 nan 3.960 nan 0.000 0.278 13 G C -0.836 174.019 174.900 -0.075 0.000 1.212 13 G CA -0.868 44.072 45.100 -0.266 0.000 0.939 13 G HN -0.034 8.174 8.290 -0.136 0.000 0.513 14 W N -0.583 120.680 121.300 -0.062 0.000 2.294 14 W HA 0.228 nan 4.660 nan 0.000 0.314 14 W C 1.053 177.540 176.519 -0.054 0.000 1.044 14 W CA -2.821 54.496 57.345 -0.045 0.000 1.284 14 W CB -0.735 28.709 29.460 -0.027 0.000 1.231 14 W HN 0.085 8.162 8.180 -0.172 0.000 0.419 15 E N 5.218 125.508 120.200 0.150 0.000 2.268 15 E HA -0.229 nan 4.350 nan 0.000 0.195 15 E C 1.183 177.823 176.600 0.067 0.000 0.995 15 E CA 2.044 58.482 56.400 0.063 0.000 0.836 15 E CB -0.229 29.489 29.700 0.029 0.000 0.763 15 E HN 0.596 9.048 8.360 0.153 0.000 0.491 16 G N -1.675 107.178 108.800 0.087 0.000 2.650 16 G HA2 -0.109 nan 3.960 nan 0.000 0.214 16 G HA3 -0.109 nan 3.960 nan 0.000 0.214 16 G C -1.173 173.770 174.900 0.073 0.000 1.136 16 G CA -0.551 44.577 45.100 0.046 0.000 0.789 16 G HN -0.009 8.323 8.290 0.112 0.026 0.536 17 M N 1.743 121.433 119.600 0.150 0.000 2.193 17 M HA -0.058 nan 4.480 nan 0.000 0.342 17 M C -0.635 175.731 176.300 0.111 0.000 1.413 17 M CA 0.487 55.888 55.300 0.168 0.000 1.191 17 M CB 0.241 33.023 32.600 0.303 0.000 1.633 17 M HN -0.644 7.694 8.290 0.181 0.061 0.458 18 I N 1.973 122.597 120.570 0.090 0.000 4.139 18 I HA 0.159 nan 4.170 nan 0.000 0.335 18 I C 0.181 176.351 176.117 0.088 0.000 1.327 18 I CA 0.618 61.961 61.300 0.073 0.000 1.112 18 I CB 0.313 38.342 38.000 0.049 0.000 1.058 18 I HN 0.347 8.609 8.210 0.087 0.000 0.396 19 D N -0.530 119.931 120.400 0.101 0.000 2.340 19 D HA 0.105 nan 4.640 nan 0.000 0.217 19 D C 0.317 176.689 176.300 0.120 0.000 1.081 19 D CA -0.237 53.822 54.000 0.099 0.000 0.842 19 D CB 0.255 41.108 40.800 0.090 0.000 0.934 19 D HN -0.020 8.367 8.370 0.110 0.049 0.511 20 G N -3.128 105.767 108.800 0.159 0.000 2.328 20 G HA2 -0.102 nan 3.960 nan 0.000 0.295 20 G HA3 -0.102 nan 3.960 nan 0.000 0.295 20 G C -2.273 172.790 174.900 0.272 0.000 1.413 20 G CA -0.273 44.938 45.100 0.185 0.000 0.817 20 G HN -0.469 7.863 8.290 0.162 0.054 0.546 21 W N -0.532 120.697 121.300 -0.119 0.000 2.704 21 W HA 0.137 nan 4.660 nan 0.000 0.266 21 W C -0.259 175.937 176.519 -0.538 0.000 1.266 21 W CA -0.873 56.250 57.345 -0.370 0.000 1.377 21 W CB 1.317 30.433 29.460 -0.574 0.000 1.082 21 W HN -0.102 8.199 8.180 0.201 0.000 0.608 22 Y N -6.099 114.292 120.300 0.151 0.000 2.545 22 Y HA 0.249 nan 4.550 nan 0.000 0.348 22 Y C -1.430 174.459 175.900 -0.018 0.000 1.002 22 Y CA -1.006 57.090 58.100 -0.008 0.000 1.039 22 Y CB 3.013 41.447 38.460 -0.043 0.000 1.271 22 Y HN -0.769 7.643 8.280 0.221 0.000 0.467 23 G N -1.290 107.536 108.800 0.043 0.000 2.340 23 G HA2 0.422 nan 3.960 nan 0.000 0.299 23 G HA3 0.422 nan 3.960 nan 0.000 0.299 23 G C -2.246 172.665 174.900 0.020 0.000 1.291 23 G CA 0.572 45.703 45.100 0.053 0.000 0.841 23 G HN -0.033 8.229 8.290 -0.047 0.000 0.500 24 F N -1.010 119.185 119.950 0.407 0.000 2.522 24 F HA 0.356 nan 4.527 nan 0.000 0.324 24 F C -1.022 174.942 175.800 0.273 0.000 1.077 24 F CA -1.476 56.757 58.000 0.388 0.000 0.944 24 F CB 3.650 42.800 39.000 0.251 0.000 1.175 24 F HN 0.570 9.238 8.300 0.614 0.000 0.468 25 R N 1.965 122.676 120.500 0.352 0.000 2.686 25 R HA 0.876 nan 4.340 nan 0.000 0.286 25 R C -1.148 175.229 176.300 0.130 0.000 0.969 25 R CA -1.326 54.772 56.100 -0.002 0.000 0.898 25 R CB 3.822 33.897 30.300 -0.376 0.000 1.183 25 R HN 0.334 8.907 8.270 0.504 0.000 0.456 26 H N -0.192 118.893 119.070 0.025 0.000 2.894 26 H HA 0.428 nan 4.556 nan 0.000 0.368 26 H C -2.227 173.091 175.328 -0.017 0.000 1.181 26 H CA -2.932 53.127 56.048 0.019 0.000 1.146 26 H CB 3.587 33.349 29.762 0.000 0.000 1.839 26 H HN 0.765 8.687 8.280 -0.430 0.100 0.557 27 Q N 0.991 120.840 119.800 0.083 0.000 2.269 27 Q HA 0.300 nan 4.340 nan 0.000 0.263 27 Q C -2.133 173.916 176.000 0.081 0.000 0.983 27 Q CA -1.207 54.610 55.803 0.022 0.000 0.777 27 Q CB 1.746 30.469 28.738 -0.025 0.000 1.273 27 Q HN 0.210 8.559 8.270 0.132 0.000 0.440 28 N N 3.074 121.840 118.700 0.111 0.000 3.387 28 N HA 0.367 nan 4.740 nan 0.000 0.322 28 N C 1.285 176.820 175.510 0.041 0.000 1.588 28 N CA -0.710 52.379 53.050 0.065 0.000 0.778 28 N CB 2.313 40.842 38.487 0.071 0.000 1.883 28 N HN 0.754 9.081 8.380 0.107 0.118 0.628 29 S N 1.265 116.980 115.700 0.026 0.000 2.368 29 S HA -0.292 nan 4.470 nan 0.000 0.226 29 S C 0.891 175.507 174.600 0.026 0.000 1.044 29 S CA 3.321 61.534 58.200 0.022 0.000 1.062 29 S CB -0.322 62.892 63.200 0.023 0.000 0.931 29 S HN 0.407 8.726 8.310 0.017 0.000 0.440 30 E N -0.797 119.424 120.200 0.036 0.000 2.502 30 E HA -0.006 nan 4.350 nan 0.000 0.194 30 E C -0.644 175.979 176.600 0.037 0.000 1.062 30 E CA -0.124 56.297 56.400 0.035 0.000 0.867 30 E CB 0.318 30.041 29.700 0.040 0.000 0.888 30 E HN -0.281 8.243 8.360 0.042 -0.138 0.510 31 G N -0.976 107.849 108.800 0.041 0.000 2.280 31 G HA2 -0.178 nan 3.960 nan 0.000 0.277 31 G HA3 -0.178 nan 3.960 nan 0.000 0.277 31 G C -2.313 172.582 174.900 -0.009 0.000 1.288 31 G CA -0.763 44.344 45.100 0.012 0.000 1.075 31 G HN -0.418 7.802 8.290 0.051 0.100 0.480 32 T N 2.435 116.931 114.554 -0.097 0.000 2.888 32 T HA 0.726 nan 4.350 nan 0.000 0.284 32 T C -0.511 173.943 174.700 -0.410 0.000 1.017 32 T CA -0.729 61.216 62.100 -0.258 0.000 1.022 32 T CB 1.979 70.735 68.868 -0.186 0.000 1.013 32 T HN 0.144 8.338 8.240 -0.078 0.000 0.465 33 G N 1.317 109.588 108.800 -0.881 0.000 2.677 33 G HA2 0.283 nan 3.960 nan 0.000 0.291 33 G HA3 0.283 nan 3.960 nan 0.000 0.291 33 G C -3.637 171.023 174.900 -0.400 0.000 1.435 33 G CA 0.176 44.955 45.100 -0.536 0.000 0.826 33 G HN 0.361 7.884 8.290 -1.278 0.000 0.491 34 Q N -0.882 118.850 119.800 -0.112 0.000 2.397 34 Q HA 0.818 nan 4.340 nan 0.000 0.275 34 Q C -2.154 173.916 176.000 0.115 0.000 1.090 34 Q CA -1.946 53.838 55.803 -0.031 0.000 0.809 34 Q CB 3.551 32.208 28.738 -0.135 0.000 1.362 34 Q HN 0.273 8.512 8.270 -0.052 0.000 0.431 35 A N 2.878 125.832 122.820 0.225 0.000 2.513 35 A HA 0.361 nan 4.320 nan 0.000 0.296 35 A C -2.292 175.482 177.584 0.318 0.000 1.052 35 A CA -0.233 51.949 52.037 0.243 0.000 0.714 35 A CB 3.849 22.995 19.000 0.243 0.000 1.279 35 A HN 0.873 9.195 8.150 0.287 0.000 0.397 36 A N 2.275 125.241 122.820 0.244 0.000 2.386 36 A HA 0.260 nan 4.320 nan 0.000 0.248 36 A C -1.331 176.411 177.584 0.262 0.000 1.082 36 A CA -0.511 51.671 52.037 0.242 0.000 0.789 36 A CB 0.492 19.600 19.000 0.180 0.000 1.025 36 A HN 0.062 8.580 8.150 0.190 -0.254 0.490 37 D N 0.125 120.670 120.400 0.241 0.000 2.329 37 D HA 0.217 nan 4.640 nan 0.000 0.232 37 D C 0.356 176.753 176.300 0.162 0.000 1.088 37 D CA -0.547 53.599 54.000 0.243 0.000 0.835 37 D CB 1.410 42.321 40.800 0.184 0.000 1.078 37 D HN 0.424 8.825 8.370 0.211 0.096 0.495 38 L N 4.037 125.335 121.223 0.124 0.000 2.375 38 L HA -0.098 nan 4.340 nan 0.000 0.215 38 L C 0.901 177.791 176.870 0.034 0.000 1.108 38 L CA 2.251 57.130 54.840 0.066 0.000 0.830 38 L CB 0.100 42.188 42.059 0.049 0.000 0.959 38 L HN 0.505 8.817 8.230 0.138 0.000 0.457 39 K N -0.317 120.111 120.400 0.046 0.000 2.062 39 K HA -0.343 nan 4.320 nan 0.000 0.205 39 K C 2.073 178.668 176.600 -0.008 0.000 1.051 39 K CA 3.766 60.061 56.287 0.013 0.000 0.941 39 K CB -0.230 32.282 32.500 0.020 0.000 0.719 39 K HN -0.348 8.045 8.250 0.076 -0.098 0.440 40 S N -1.627 114.075 115.700 0.003 0.000 2.406 40 S HA -0.194 nan 4.470 nan 0.000 0.228 40 S C 2.075 176.719 174.600 0.074 0.000 1.020 40 S CA 3.574 61.745 58.200 -0.048 0.000 0.965 40 S CB -0.073 63.016 63.200 -0.185 0.000 0.798 40 S HN 0.074 8.759 8.310 0.034 -0.355 0.488 41 T N 5.419 120.052 114.554 0.131 0.000 2.720 41 T HA -0.337 nan 4.350 nan 0.000 0.268 41 T C 2.057 176.592 174.700 -0.276 0.000 1.037 41 T CA 4.654 66.720 62.100 -0.057 0.000 1.144 41 T CB -0.730 68.081 68.868 -0.095 0.000 0.864 41 T HN -0.583 7.744 8.240 0.145 0.000 0.444 42 Q N 1.320 121.024 119.800 -0.160 0.000 2.119 42 Q HA -0.257 nan 4.340 nan 0.000 0.201 42 Q C 1.647 177.558 176.000 -0.148 0.000 0.972 42 Q CA 2.539 58.242 55.803 -0.166 0.000 0.847 42 Q CB -0.762 27.921 28.738 -0.092 0.000 0.903 42 Q HN -0.086 8.133 8.270 -0.086 0.000 0.433 43 A N -0.600 122.160 122.820 -0.100 0.000 1.883 43 A HA -0.335 nan 4.320 nan 0.000 0.217 43 A C 1.893 179.427 177.584 -0.083 0.000 1.186 43 A CA 3.059 55.048 52.037 -0.079 0.000 0.624 43 A CB -1.001 17.956 19.000 -0.071 0.000 0.822 43 A HN -0.028 8.074 8.150 -0.080 0.000 0.444 44 A N -1.389 121.384 122.820 -0.078 0.000 1.877 44 A HA -0.317 nan 4.320 nan 0.000 0.216 44 A C 2.010 179.475 177.584 -0.198 0.000 1.186 44 A CA 2.997 55.009 52.037 -0.042 0.000 0.620 44 A CB -0.680 18.416 19.000 0.159 0.000 0.822 44 A HN -0.142 7.978 8.150 -0.050 0.000 0.443 45 I N -1.522 118.767 120.570 -0.469 0.000 2.179 45 I HA -0.650 nan 4.170 nan 0.000 0.242 45 I C 1.773 177.795 176.117 -0.158 0.000 1.088 45 I CA 4.453 65.507 61.300 -0.410 0.000 1.357 45 I CB -0.314 37.381 38.000 -0.508 0.000 1.051 45 I HN 0.175 8.063 8.210 -0.537 0.000 0.409 46 D N -0.393 119.931 120.400 -0.127 0.000 2.123 46 D HA -0.337 nan 4.640 nan 0.000 0.196 46 D C 2.865 179.149 176.300 -0.027 0.000 0.992 46 D CA 3.815 57.778 54.000 -0.063 0.000 0.833 46 D CB -0.676 40.092 40.800 -0.054 0.000 0.954 46 D HN 0.221 8.498 8.370 -0.156 0.000 0.455 47 Q N -0.225 119.563 119.800 -0.020 0.000 2.050 47 Q HA -0.307 nan 4.340 nan 0.000 0.202 47 Q C 2.783 178.805 176.000 0.038 0.000 0.980 47 Q CA 3.173 58.986 55.803 0.017 0.000 0.840 47 Q CB 0.141 28.890 28.738 0.019 0.000 0.898 47 Q HN -0.609 7.637 8.270 -0.041 0.000 0.424 48 I N -0.095 120.499 120.570 0.040 0.000 2.361 48 I HA -0.559 nan 4.170 nan 0.000 0.251 48 I C 1.831 177.982 176.117 0.055 0.000 1.133 48 I CA 3.783 65.126 61.300 0.071 0.000 1.413 48 I CB -0.353 37.724 38.000 0.129 0.000 1.073 48 I HN -0.177 8.046 8.210 0.022 0.000 0.424 49 N N 0.076 118.794 118.700 0.031 0.000 2.270 49 N HA -0.240 nan 4.740 nan 0.000 0.181 49 N C 2.377 177.902 175.510 0.026 0.000 1.016 49 N CA 3.749 56.814 53.050 0.025 0.000 0.870 49 N CB -0.321 38.171 38.487 0.007 0.000 0.979 49 N HN 0.266 8.573 8.380 0.011 0.080 0.431 50 G N 0.372 109.188 108.800 0.027 0.000 2.421 50 G HA2 -0.320 nan 3.960 nan 0.000 0.216 50 G HA3 -0.320 nan 3.960 nan 0.000 0.216 50 G C 0.533 175.457 174.900 0.040 0.000 1.171 50 G CA 1.818 46.936 45.100 0.030 0.000 0.775 50 G HN 0.290 8.490 8.290 0.023 0.105 0.543 51 K N 2.189 122.622 120.400 0.056 0.000 2.026 51 K HA -0.286 nan 4.320 nan 0.000 0.208 51 K C 1.844 178.475 176.600 0.051 0.000 1.048 51 K CA 2.860 59.187 56.287 0.066 0.000 0.929 51 K CB 0.065 32.622 32.500 0.096 0.000 0.713 51 K HN -0.413 7.873 8.250 0.059 0.000 0.439 52 L N -0.653 120.598 121.223 0.047 0.000 2.017 52 L HA -0.352 nan 4.340 nan 0.000 0.208 52 L C 1.894 178.781 176.870 0.028 0.000 1.073 52 L CA 2.704 57.567 54.840 0.038 0.000 0.745 52 L CB -0.554 41.528 42.059 0.038 0.000 0.894 52 L HN 0.064 8.247 8.230 0.050 0.076 0.432 53 N N -1.834 116.881 118.700 0.026 0.000 2.309 53 N HA -0.317 nan 4.740 nan 0.000 0.182 53 N C 2.596 178.117 175.510 0.019 0.000 1.018 53 N CA 2.818 55.879 53.050 0.019 0.000 0.876 53 N CB -0.492 38.005 38.487 0.016 0.000 0.972 53 N HN 0.047 8.444 8.380 0.028 0.000 0.434 54 R N 0.457 120.971 120.500 0.024 0.000 2.075 54 R HA -0.154 nan 4.340 nan 0.000 0.232 54 R C 2.879 179.194 176.300 0.024 0.000 1.126 54 R CA 2.621 58.735 56.100 0.024 0.000 0.963 54 R CB -0.242 30.074 30.300 0.028 0.000 0.858 54 R HN -0.623 7.640 8.270 0.028 0.024 0.435 55 V N 0.787 120.717 119.914 0.026 0.000 2.515 55 V HA -0.250 nan 4.120 nan 0.000 0.250 55 V C 1.485 177.587 176.094 0.014 0.000 1.058 55 V CA 3.426 65.741 62.300 0.025 0.000 1.064 55 V CB -0.218 31.621 31.823 0.028 0.000 0.675 55 V HN -0.565 7.642 8.190 0.029 0.000 0.461 56 I N -3.968 116.608 120.570 0.010 0.000 3.793 56 I HA 0.008 nan 4.170 nan 0.000 0.315 56 I C -0.490 175.626 176.117 -0.002 0.000 1.275 56 I CA 0.084 61.385 61.300 0.001 0.000 1.214 56 I CB 0.182 38.184 38.000 0.003 0.000 1.018 56 I HN -0.540 7.564 8.210 0.014 0.115 0.439 57 E N 2.060 122.262 120.200 0.004 0.000 2.417 57 E HA -0.206 nan 4.350 nan 0.000 0.261 57 E C -0.181 176.416 176.600 -0.005 0.000 1.000 57 E CA 0.567 56.969 56.400 0.003 0.000 0.919 57 E CB 0.411 30.118 29.700 0.011 0.000 0.955 57 E HN -0.786 7.397 8.360 0.009 0.183 0.455 58 K N 5.375 125.770 120.400 -0.009 0.000 4.789 58 K HA -0.347 nan 4.320 nan 0.000 0.520 58 K C -1.273 175.304 176.600 -0.040 0.000 1.309 58 K CA 0.470 56.746 56.287 -0.019 0.000 1.141 58 K CB -0.270 32.223 32.500 -0.011 0.000 1.885 58 K HN 0.275 8.521 8.250 -0.006 0.000 0.283 59 T N 0.991 115.513 114.554 -0.053 0.000 2.814 59 T HA 0.102 nan 4.350 nan 0.000 0.297 59 T C 0.003 174.650 174.700 -0.089 0.000 0.956 59 T CA -0.707 61.342 62.100 -0.086 0.000 1.123 59 T CB 0.378 69.193 68.868 -0.088 0.000 0.902 59 T HN 0.186 8.400 8.240 -0.043 0.000 0.528 60 N N 4.616 123.251 118.700 -0.110 0.000 2.483 60 N HA -0.041 nan 4.740 nan 0.000 0.269 60 N C -1.187 174.230 175.510 -0.155 0.000 1.209 60 N CA -1.021 51.968 53.050 -0.103 0.000 0.969 60 N CB 1.695 40.130 38.487 -0.087 0.000 1.173 60 N HN 0.315 8.613 8.380 -0.138 0.000 0.475 61 E N -1.761 118.329 120.200 -0.184 0.000 2.207 61 E HA 0.184 nan 4.350 nan 0.000 0.270 61 E C -1.143 175.151 176.600 -0.510 0.000 0.927 61 E CA -0.604 55.592 56.400 -0.342 0.000 0.799 61 E CB 1.398 30.895 29.700 -0.338 0.000 1.172 61 E HN 0.146 8.423 8.360 -0.139 0.000 0.404 62 K N 2.053 122.056 120.400 -0.661 0.000 2.464 62 K HA 0.352 nan 4.320 nan 0.000 0.253 62 K C -1.234 174.932 176.600 -0.722 0.000 0.933 62 K CA -0.549 55.407 56.287 -0.552 0.000 0.801 62 K CB 1.347 33.693 32.500 -0.258 0.000 1.271 62 K HN 0.281 8.152 8.250 -0.633 0.000 0.430 63 F N 0.465 120.429 119.950 0.024 0.000 2.283 63 F HA 0.183 nan 4.527 nan 0.000 0.190 63 F C 0.107 175.961 175.800 0.090 0.000 1.255 63 F CA 0.234 58.262 58.000 0.047 0.000 1.215 63 F CB -0.205 38.822 39.000 0.046 0.000 1.703 63 F HN 0.342 8.593 8.300 -0.080 0.000 0.386 64 H N 0.709 119.910 119.070 0.219 0.000 2.929 64 H HA 0.088 nan 4.556 nan 0.000 0.317 64 H C -1.070 174.300 175.328 0.070 0.000 1.031 64 H CA 1.599 57.712 56.048 0.107 0.000 1.466 64 H CB 0.460 30.273 29.762 0.084 0.000 1.482 64 H HN 0.019 8.574 8.280 0.457 0.000 0.561 65 Q N 6.997 126.663 119.800 -0.223 0.000 3.106 65 Q HA 0.148 nan 4.340 nan 0.000 0.219 65 Q C -1.576 174.271 176.000 -0.255 0.000 1.139 65 Q CA -0.973 54.731 55.803 -0.166 0.000 0.458 65 Q CB 1.335 30.020 28.738 -0.088 0.000 5.120 65 Q HN 0.451 8.503 8.270 -0.364 0.000 0.295 66 I N -2.731 117.752 120.570 -0.144 0.000 2.957 66 I HA 0.220 nan 4.170 nan 0.000 0.310 66 I C -1.053 175.006 176.117 -0.097 0.000 1.063 66 I CA -2.310 58.929 61.300 -0.102 0.000 1.033 66 I CB 2.049 40.047 38.000 -0.004 0.000 1.230 66 I HN -0.087 8.063 8.210 -0.101 0.000 0.447 67 E N 2.042 122.197 120.200 -0.075 0.000 2.373 67 E HA 0.012 nan 4.350 nan 0.000 0.267 67 E C -0.166 176.265 176.600 -0.281 0.000 1.032 67 E CA 0.398 56.680 56.400 -0.196 0.000 0.889 67 E CB 0.626 30.179 29.700 -0.246 0.000 0.984 67 E HN 0.348 8.701 8.360 -0.013 0.000 0.425 68 K N 0.651 120.829 120.400 -0.370 0.000 2.447 68 K HA 0.249 nan 4.320 nan 0.000 0.205 68 K C -0.788 175.585 176.600 -0.378 0.000 1.059 68 K CA -0.158 55.971 56.287 -0.264 0.000 1.065 68 K CB 0.630 33.064 32.500 -0.109 0.000 0.885 68 K HN 0.249 8.296 8.250 -0.339 0.000 0.545 69 E N -0.305 119.473 120.200 -0.703 0.000 2.321 69 E HA 0.145 nan 4.350 nan 0.000 0.278 69 E C -1.743 174.415 176.600 -0.736 0.000 0.902 69 E CA 0.016 56.132 56.400 -0.473 0.000 0.758 69 E CB 2.550 32.120 29.700 -0.217 0.000 1.213 69 E HN -0.349 7.468 8.360 -0.906 0.000 0.426 70 F N 1.340 121.296 119.950 0.011 0.000 2.565 70 F HA 0.352 nan 4.527 nan 0.000 0.313 70 F C 0.414 176.220 175.800 0.011 0.000 1.091 70 F CA -0.495 57.511 58.000 0.011 0.000 0.915 70 F CB 1.470 40.477 39.000 0.012 0.000 1.208 70 F HN -0.235 8.101 8.300 0.059 0.000 0.453 71 S N -0.499 115.299 115.700 0.162 0.000 2.512 71 S HA 0.069 nan 4.470 nan 0.000 0.216 71 S C -0.566 174.088 174.600 0.091 0.000 1.006 71 S CA 0.204 58.464 58.200 0.099 0.000 0.915 71 S CB 0.401 63.637 63.200 0.059 0.000 0.824 71 S HN 0.267 8.672 8.310 0.158 0.000 0.497 72 E N 1.293 121.556 120.200 0.105 0.000 2.299 72 E HA 0.116 nan 4.350 nan 0.000 0.260 72 E C -1.557 175.072 176.600 0.048 0.000 0.944 72 E CA -1.329 55.109 56.400 0.064 0.000 0.815 72 E CB 1.936 31.668 29.700 0.054 0.000 1.252 72 E HN -0.636 7.814 8.360 0.150 0.000 0.418 73 V N 0.565 120.490 119.914 0.018 0.000 2.407 73 V HA 0.071 nan 4.120 nan 0.000 0.278 73 V C -0.742 175.335 176.094 -0.028 0.000 1.037 73 V CA 0.133 62.426 62.300 -0.011 0.000 0.900 73 V CB 0.399 32.217 31.823 -0.008 0.000 0.983 73 V HN 0.333 8.534 8.190 0.018 0.000 0.459 74 E N 4.725 124.886 120.200 -0.065 0.000 2.474 74 E HA 0.078 nan 4.350 nan 0.000 0.215 74 E C -0.093 176.466 176.600 -0.069 0.000 0.867 74 E CA -0.514 55.849 56.400 -0.061 0.000 1.135 74 E CB 1.282 30.938 29.700 -0.074 0.000 1.147 74 E HN 0.606 8.905 8.360 -0.102 0.000 0.534 75 G N -0.415 108.332 108.800 -0.088 0.000 2.516 75 G HA2 -0.392 nan 3.960 nan 0.000 0.220 75 G HA3 -0.392 nan 3.960 nan 0.000 0.220 75 G C -0.290 174.558 174.900 -0.087 0.000 1.165 75 G CA -0.471 44.584 45.100 -0.074 0.000 1.013 75 G HN -0.508 7.715 8.290 -0.110 0.000 0.590 76 R N 2.516 122.975 120.500 -0.067 0.000 2.112 76 R HA -0.357 nan 4.340 nan 0.000 0.242 76 R C 1.601 177.859 176.300 -0.070 0.000 1.137 76 R CA 2.955 59.016 56.100 -0.064 0.000 0.944 76 R CB -0.110 30.161 30.300 -0.048 0.000 0.857 76 R HN 0.364 8.601 8.270 -0.055 0.000 0.435 77 I N -2.246 118.284 120.570 -0.066 0.000 2.315 77 I HA -0.311 nan 4.170 nan 0.000 0.248 77 I C 1.043 177.094 176.117 -0.109 0.000 1.117 77 I CA 2.200 63.464 61.300 -0.060 0.000 1.404 77 I CB -0.035 37.943 38.000 -0.036 0.000 1.071 77 I HN -0.136 8.038 8.210 -0.060 0.000 0.419 78 Q N -0.124 119.556 119.800 -0.201 0.000 2.167 78 Q HA -0.387 nan 4.340 nan 0.000 0.202 78 Q C 2.165 177.977 176.000 -0.312 0.000 0.970 78 Q CA 3.437 58.985 55.803 -0.426 0.000 0.855 78 Q CB -0.443 27.945 28.738 -0.584 0.000 0.911 78 Q HN -0.370 7.797 8.270 -0.172 0.000 0.438 79 D N 0.718 121.014 120.400 -0.172 0.000 2.117 79 D HA -0.284 nan 4.640 nan 0.000 0.197 79 D C 2.347 178.636 176.300 -0.017 0.000 0.987 79 D CA 3.500 57.444 54.000 -0.093 0.000 0.829 79 D CB -0.360 40.390 40.800 -0.083 0.000 0.961 79 D HN -0.041 8.227 8.370 -0.156 0.009 0.460 80 L N -0.036 121.176 121.223 -0.018 0.000 2.027 80 L HA -0.285 nan 4.340 nan 0.000 0.206 80 L C 1.302 178.228 176.870 0.094 0.000 1.074 80 L CA 3.197 58.069 54.840 0.054 0.000 0.745 80 L CB -0.099 41.973 42.059 0.023 0.000 0.898 80 L HN -0.547 7.651 8.230 -0.053 0.000 0.433 81 E N -0.983 119.247 120.200 0.049 0.000 2.097 81 E HA -0.507 nan 4.350 nan 0.000 0.196 81 E C 2.602 179.300 176.600 0.165 0.000 1.000 81 E CA 3.705 60.177 56.400 0.121 0.000 0.804 81 E CB -0.395 29.416 29.700 0.185 0.000 0.740 81 E HN -0.082 8.272 8.360 -0.010 0.000 0.454 82 K N -1.025 119.451 120.400 0.126 0.000 2.025 82 K HA -0.294 nan 4.320 nan 0.000 0.207 82 K C 2.274 178.965 176.600 0.150 0.000 1.049 82 K CA 3.200 59.584 56.287 0.162 0.000 0.933 82 K CB 0.031 32.599 32.500 0.113 0.000 0.714 82 K HN -0.172 8.087 8.250 0.015 0.000 0.438 83 Y N 0.919 121.234 120.300 0.025 0.000 2.181 83 Y HA -0.448 nan 4.550 nan 0.000 0.288 83 Y C 1.965 177.882 175.900 0.028 0.000 1.146 83 Y CA 3.668 61.779 58.100 0.019 0.000 1.164 83 Y CB 0.054 38.516 38.460 0.003 0.000 0.982 83 Y HN -0.050 8.308 8.280 0.239 0.065 0.515 84 V N -0.924 119.038 119.914 0.081 0.000 2.287 84 V HA -0.588 nan 4.120 nan 0.000 0.248 84 V C 2.042 178.122 176.094 -0.024 0.000 1.053 84 V CA 4.739 67.045 62.300 0.010 0.000 1.027 84 V CB -0.989 30.873 31.823 0.066 0.000 0.646 84 V HN 0.438 8.731 8.190 0.172 0.000 0.447 85 E N -1.219 118.993 120.200 0.020 0.000 2.107 85 E HA -0.349 nan 4.350 nan 0.000 0.191 85 E C 1.620 178.216 176.600 -0.007 0.000 0.982 85 E CA 2.851 59.265 56.400 0.023 0.000 0.809 85 E CB -0.332 29.399 29.700 0.052 0.000 0.756 85 E HN -0.590 7.805 8.360 0.059 0.000 0.459 86 D N -1.906 118.472 120.400 -0.037 0.000 2.178 86 D HA -0.201 nan 4.640 nan 0.000 0.202 86 D C 2.007 178.235 176.300 -0.120 0.000 0.974 86 D CA 3.314 57.281 54.000 -0.055 0.000 0.841 86 D CB 0.295 41.070 40.800 -0.041 0.000 0.953 86 D HN 0.023 8.379 8.370 -0.023 0.000 0.478 87 T N -1.699 112.709 114.554 -0.243 0.000 2.942 87 T HA -0.182 nan 4.350 nan 0.000 0.265 87 T C 1.831 176.462 174.700 -0.114 0.000 1.062 87 T CA 3.446 65.398 62.100 -0.247 0.000 1.139 87 T CB -0.400 68.219 68.868 -0.415 0.000 0.883 87 T HN 0.028 8.085 8.240 -0.304 0.000 0.468 88 K N 2.603 122.975 120.400 -0.047 0.000 2.002 88 K HA -0.326 nan 4.320 nan 0.000 0.209 88 K C 1.812 178.495 176.600 0.139 0.000 1.048 88 K CA 3.454 59.777 56.287 0.059 0.000 0.930 88 K CB -0.143 32.422 32.500 0.107 0.000 0.714 88 K HN -0.365 7.779 8.250 -0.064 0.067 0.438 89 I N -0.438 120.195 120.570 0.106 0.000 2.127 89 I HA -0.609 nan 4.170 nan 0.000 0.241 89 I C 2.173 178.355 176.117 0.108 0.000 1.075 89 I CA 4.116 65.492 61.300 0.127 0.000 1.334 89 I CB -0.327 37.714 38.000 0.069 0.000 1.040 89 I HN 0.281 8.527 8.210 0.060 0.000 0.405 90 D N 0.028 120.452 120.400 0.040 0.000 2.149 90 D HA -0.273 nan 4.640 nan 0.000 0.198 90 D C 2.732 179.054 176.300 0.036 0.000 0.990 90 D CA 3.524 57.543 54.000 0.032 0.000 0.839 90 D CB -0.547 40.245 40.800 -0.013 0.000 0.948 90 D HN -0.406 7.968 8.370 0.007 0.000 0.460 91 L N -0.317 120.887 121.223 -0.032 0.000 2.027 91 L HA -0.370 nan 4.340 nan 0.000 0.206 91 L C 2.032 178.812 176.870 -0.150 0.000 1.074 91 L CA 3.187 57.950 54.840 -0.129 0.000 0.745 91 L CB -0.225 41.683 42.059 -0.251 0.000 0.898 91 L HN -0.516 7.679 8.230 -0.039 0.012 0.433 92 W N -1.619 119.703 121.300 0.037 0.000 2.374 92 W HA -0.443 nan 4.660 nan 0.000 0.288 92 W C 2.169 178.710 176.519 0.036 0.000 1.218 92 W CA 3.840 61.205 57.345 0.032 0.000 1.245 92 W CB -0.188 29.276 29.460 0.006 0.000 1.126 92 W HN 0.275 8.497 8.180 0.070 0.000 0.545 93 S N -0.174 115.663 115.700 0.229 0.000 2.387 93 S HA -0.326 nan 4.470 nan 0.000 0.226 93 S C 1.453 176.119 174.600 0.109 0.000 1.026 93 S CA 4.035 62.326 58.200 0.151 0.000 0.972 93 S CB -0.509 62.758 63.200 0.111 0.000 0.814 93 S HN 0.184 8.506 8.310 0.200 0.107 0.477 94 Y N 3.293 123.596 120.300 0.005 0.000 2.181 94 Y HA -0.471 nan 4.550 nan 0.000 0.288 94 Y C 0.970 176.857 175.900 -0.020 0.000 1.146 94 Y CA 3.791 61.877 58.100 -0.023 0.000 1.164 94 Y CB 0.090 38.514 38.460 -0.062 0.000 0.982 94 Y HN 0.131 8.453 8.280 0.207 0.082 0.515 95 N N -0.564 118.144 118.700 0.013 0.000 2.069 95 N HA -0.474 nan 4.740 nan 0.000 0.191 95 N C 2.285 177.773 175.510 -0.036 0.000 1.031 95 N CA 3.054 56.078 53.050 -0.045 0.000 0.852 95 N CB -0.801 37.668 38.487 -0.030 0.000 1.018 95 N HN -0.102 8.350 8.380 0.120 0.000 0.423 96 A N -0.221 122.635 122.820 0.060 0.000 1.902 96 A HA -0.273 nan 4.320 nan 0.000 0.217 96 A C 2.118 179.679 177.584 -0.039 0.000 1.181 96 A CA 3.236 55.300 52.037 0.046 0.000 0.623 96 A CB -0.759 18.291 19.000 0.083 0.000 0.818 96 A HN 0.032 8.261 8.150 0.132 0.000 0.443 97 E N -0.964 119.180 120.200 -0.093 0.000 2.051 97 E HA -0.269 nan 4.350 nan 0.000 0.192 97 E C 2.122 178.616 176.600 -0.176 0.000 0.991 97 E CA 2.421 58.747 56.400 -0.124 0.000 0.799 97 E CB -0.146 29.472 29.700 -0.136 0.000 0.748 97 E HN -0.499 7.811 8.360 -0.084 0.000 0.449 98 L N -0.405 120.629 121.223 -0.315 0.000 2.056 98 L HA -0.217 nan 4.340 nan 0.000 0.207 98 L C 1.619 178.406 176.870 -0.137 0.000 1.078 98 L CA 3.032 57.703 54.840 -0.283 0.000 0.749 98 L CB -0.267 41.527 42.059 -0.442 0.000 0.901 98 L HN -0.162 7.800 8.230 -0.446 0.000 0.433 99 L N -0.664 120.499 121.223 -0.099 0.000 1.994 99 L HA -0.354 nan 4.340 nan 0.000 0.208 99 L C 1.578 178.436 176.870 -0.020 0.000 1.071 99 L CA 3.686 58.505 54.840 -0.035 0.000 0.745 99 L CB -0.556 41.504 42.059 0.003 0.000 0.892 99 L HN -0.032 8.126 8.230 -0.119 0.000 0.431 100 V N -4.412 115.489 119.914 -0.021 0.000 2.515 100 V HA -0.384 nan 4.120 nan 0.000 0.250 100 V C 1.494 177.583 176.094 -0.009 0.000 1.058 100 V CA 3.254 65.550 62.300 -0.006 0.000 1.064 100 V CB -1.558 30.260 31.823 -0.007 0.000 0.675 100 V HN -0.156 8.016 8.190 -0.031 0.000 0.461 101 A N 0.941 123.743 122.820 -0.029 0.000 1.877 101 A HA -0.345 nan 4.320 nan 0.000 0.216 101 A C 1.812 179.394 177.584 -0.003 0.000 1.186 101 A CA 3.266 55.290 52.037 -0.022 0.000 0.620 101 A CB -0.732 18.243 19.000 -0.043 0.000 0.822 101 A HN -0.408 7.712 8.150 -0.050 0.000 0.443 102 L N -2.029 119.190 121.223 -0.007 0.000 1.994 102 L HA -0.515 nan 4.340 nan 0.000 0.208 102 L C 2.478 179.379 176.870 0.052 0.000 1.071 102 L CA 3.285 58.133 54.840 0.012 0.000 0.745 102 L CB -0.603 41.452 42.059 -0.007 0.000 0.892 102 L HN 0.077 8.291 8.230 -0.027 0.000 0.431 103 E N -1.232 118.997 120.200 0.049 0.000 2.065 103 E HA -0.466 nan 4.350 nan 0.000 0.201 103 E C 2.891 179.554 176.600 0.105 0.000 1.016 103 E CA 3.182 59.637 56.400 0.091 0.000 0.818 103 E CB -0.658 29.079 29.700 0.062 0.000 0.749 103 E HN 0.036 8.410 8.360 0.024 0.000 0.453 104 N N -0.777 117.957 118.700 0.057 0.000 2.188 104 N HA -0.261 nan 4.740 nan 0.000 0.184 104 N C 2.404 177.940 175.510 0.044 0.000 1.018 104 N CA 2.687 55.760 53.050 0.038 0.000 0.858 104 N CB -0.435 38.060 38.487 0.014 0.000 0.989 104 N HN 0.124 8.528 8.380 0.039 0.000 0.426 105 Q N 0.559 120.392 119.800 0.056 0.000 2.061 105 Q HA -0.328 nan 4.340 nan 0.000 0.204 105 Q C 2.005 178.066 176.000 0.103 0.000 0.984 105 Q CA 3.192 59.031 55.803 0.061 0.000 0.846 105 Q CB -0.169 28.603 28.738 0.056 0.000 0.902 105 Q HN -0.174 8.127 8.270 0.051 0.000 0.421 106 H N -1.049 118.040 119.070 0.031 0.000 2.357 106 H HA -0.252 nan 4.556 nan 0.000 0.301 106 H C 2.039 177.402 175.328 0.058 0.000 1.082 106 H CA 3.896 59.973 56.048 0.048 0.000 1.342 106 H CB 0.643 30.430 29.762 0.042 0.000 1.389 106 H HN 0.125 8.530 8.280 0.208 0.000 0.511 107 T N 2.471 116.991 114.554 -0.057 0.000 2.788 107 T HA -0.309 nan 4.350 nan 0.000 0.268 107 T C 2.189 176.853 174.700 -0.060 0.000 1.044 107 T CA 5.425 67.466 62.100 -0.098 0.000 1.139 107 T CB -0.599 68.266 68.868 -0.004 0.000 0.867 107 T HN 0.136 8.336 8.240 0.063 0.078 0.454 108 I N 1.188 121.745 120.570 -0.022 0.000 2.252 108 I HA -0.566 nan 4.170 nan 0.000 0.245 108 I C 1.158 177.287 176.117 0.020 0.000 1.102 108 I CA 4.502 65.797 61.300 -0.008 0.000 1.385 108 I CB -0.298 37.698 38.000 -0.006 0.000 1.064 108 I HN -0.093 8.114 8.210 -0.004 0.000 0.414 109 D N 0.194 120.619 120.400 0.042 0.000 2.183 109 D HA -0.179 nan 4.640 nan 0.000 0.203 109 D C 2.495 178.858 176.300 0.105 0.000 0.969 109 D CA 3.347 57.434 54.000 0.145 0.000 0.842 109 D CB -0.186 40.737 40.800 0.205 0.000 0.957 109 D HN -0.491 7.901 8.370 0.037 0.000 0.484 110 L N -0.461 120.717 121.223 -0.074 0.000 1.989 110 L HA -0.387 nan 4.340 nan 0.000 0.211 110 L C 1.442 178.281 176.870 -0.052 0.000 1.071 110 L CA 3.645 58.404 54.840 -0.136 0.000 0.749 110 L CB 0.041 41.910 42.059 -0.316 0.000 0.890 110 L HN 0.424 8.553 8.230 -0.169 0.000 0.431 111 T N -3.336 111.233 114.554 0.026 0.000 2.867 111 T HA -0.347 nan 4.350 nan 0.000 0.268 111 T C 1.950 176.714 174.700 0.107 0.000 1.057 111 T CA 4.025 66.216 62.100 0.151 0.000 1.136 111 T CB -1.029 67.936 68.868 0.163 0.000 0.874 111 T HN -0.100 8.140 8.240 0.000 0.000 0.466 112 D N 2.189 122.618 120.400 0.048 0.000 2.097 112 D HA -0.247 nan 4.640 nan 0.000 0.195 112 D C 1.644 177.892 176.300 -0.088 0.000 0.989 112 D CA 2.966 56.992 54.000 0.043 0.000 0.827 112 D CB -0.169 40.730 40.800 0.164 0.000 0.966 112 D HN -0.223 8.105 8.370 0.054 0.075 0.456 113 S N -0.110 115.412 115.700 -0.297 0.000 2.359 113 S HA -0.377 nan 4.470 nan 0.000 0.222 113 S C 2.234 176.576 174.600 -0.430 0.000 1.038 113 S CA 3.793 61.529 58.200 -0.772 0.000 1.051 113 S CB -0.039 62.699 63.200 -0.771 0.000 0.944 113 S HN 0.083 8.204 8.310 -0.135 0.108 0.433 114 E N 0.475 120.492 120.200 -0.305 0.000 2.118 114 E HA -0.371 nan 4.350 nan 0.000 0.195 114 E C 2.379 178.643 176.600 -0.560 0.000 0.992 114 E CA 2.522 58.685 56.400 -0.395 0.000 0.804 114 E CB -0.538 28.910 29.700 -0.420 0.000 0.741 114 E HN -0.231 7.999 8.360 -0.217 0.000 0.458 115 M N 0.154 119.478 119.600 -0.459 0.000 2.067 115 M HA -0.377 nan 4.480 nan 0.000 0.260 115 M C 1.668 177.889 176.300 -0.131 0.000 1.069 115 M CA 3.030 58.144 55.300 -0.310 0.000 1.117 115 M CB -0.108 32.452 32.600 -0.067 0.000 1.334 115 M HN -0.225 7.910 8.290 -0.258 0.000 0.407 116 N N -1.286 117.362 118.700 -0.086 0.000 2.188 116 N HA -0.349 nan 4.740 nan 0.000 0.184 116 N C 1.969 177.533 175.510 0.089 0.000 1.018 116 N CA 3.590 56.696 53.050 0.093 0.000 0.858 116 N CB 0.090 38.630 38.487 0.087 0.000 0.989 116 N HN -0.138 8.151 8.380 -0.151 0.000 0.426 117 K N 0.115 120.471 120.400 -0.073 0.000 2.057 117 K HA -0.369 nan 4.320 nan 0.000 0.207 117 K C 2.336 178.929 176.600 -0.012 0.000 1.049 117 K CA 3.352 59.606 56.287 -0.054 0.000 0.931 117 K CB -0.157 32.264 32.500 -0.131 0.000 0.714 117 K HN 0.092 8.129 8.250 -0.182 0.104 0.440 118 L N -0.080 121.104 121.223 -0.065 0.000 2.046 118 L HA -0.334 nan 4.340 nan 0.000 0.208 118 L C 1.258 178.182 176.870 0.090 0.000 1.077 118 L CA 2.921 57.740 54.840 -0.035 0.000 0.747 118 L CB -0.554 41.418 42.059 -0.145 0.000 0.896 118 L HN -0.189 7.944 8.230 -0.162 0.000 0.432 119 F N 0.206 120.192 119.950 0.059 0.000 2.069 119 F HA -0.518 nan 4.527 nan 0.000 0.298 119 F C 1.374 177.302 175.800 0.214 0.000 1.113 119 F CA 4.231 62.350 58.000 0.198 0.000 1.214 119 F CB 0.062 39.214 39.000 0.254 0.000 0.978 119 F HN -0.130 8.335 8.300 0.276 0.000 0.474 120 E N -1.794 118.555 120.200 0.248 0.000 2.118 120 E HA -0.459 nan 4.350 nan 0.000 0.195 120 E C 2.544 179.148 176.600 0.007 0.000 0.992 120 E CA 3.328 59.807 56.400 0.132 0.000 0.804 120 E CB -0.728 29.063 29.700 0.150 0.000 0.741 120 E HN -0.030 8.546 8.360 0.361 0.000 0.458 121 K N 0.038 120.440 120.400 0.002 0.000 2.025 121 K HA -0.269 nan 4.320 nan 0.000 0.207 121 K C 2.444 178.997 176.600 -0.078 0.000 1.049 121 K CA 3.367 59.640 56.287 -0.022 0.000 0.933 121 K CB -0.067 32.434 32.500 0.001 0.000 0.714 121 K HN -0.016 8.230 8.250 0.034 0.024 0.438 122 T N 2.212 116.707 114.554 -0.098 0.000 2.746 122 T HA -0.293 nan 4.350 nan 0.000 0.267 122 T C 1.905 176.296 174.700 -0.515 0.000 1.039 122 T CA 4.497 66.459 62.100 -0.230 0.000 1.142 122 T CB -0.776 68.044 68.868 -0.080 0.000 0.866 122 T HN -0.204 8.013 8.240 -0.037 0.000 0.444 123 R N 1.334 121.541 120.500 -0.487 0.000 2.097 123 R HA -0.454 nan 4.340 nan 0.000 0.236 123 R C 1.952 178.092 176.300 -0.266 0.000 1.135 123 R CA 3.604 59.443 56.100 -0.434 0.000 0.934 123 R CB -0.086 30.155 30.300 -0.098 0.000 0.846 123 R HN -0.010 8.053 8.270 -0.345 0.000 0.431 124 R N -3.203 117.205 120.500 -0.152 0.000 2.117 124 R HA -0.396 nan 4.340 nan 0.000 0.243 124 R C 1.496 177.729 176.300 -0.113 0.000 1.143 124 R CA 2.974 59.016 56.100 -0.098 0.000 0.968 124 R CB -0.285 29.980 30.300 -0.057 0.000 0.863 124 R HN -0.352 7.840 8.270 -0.130 0.000 0.444 125 Q N -2.506 117.210 119.800 -0.140 0.000 2.096 125 Q HA -0.190 nan 4.340 nan 0.000 0.197 125 Q C 1.529 177.492 176.000 -0.061 0.000 0.964 125 Q CA 2.332 58.087 55.803 -0.081 0.000 0.838 125 Q CB 0.295 28.972 28.738 -0.101 0.000 0.906 125 Q HN -0.753 7.280 8.270 -0.183 0.127 0.444 126 L N -3.583 117.483 121.223 -0.262 0.000 2.456 126 L HA -0.222 nan 4.340 nan 0.000 0.224 126 L C 0.771 177.643 176.870 0.003 0.000 1.148 126 L CA 1.138 55.833 54.840 -0.242 0.000 0.825 126 L CB -0.189 41.573 42.059 -0.494 0.000 0.937 126 L HN -0.455 7.548 8.230 -0.377 0.000 0.450 127 R N -2.987 117.478 120.500 -0.058 0.000 3.682 127 R HA -0.551 nan 4.340 nan 0.000 0.519 127 R C 1.354 177.673 176.300 0.032 0.000 0.241 127 R CA 2.511 58.579 56.100 -0.053 0.000 1.619 127 R CB -1.474 28.703 30.300 -0.205 0.000 0.923 127 R HN -0.650 7.398 8.270 -0.116 0.152 0.598 128 E N 0.336 120.596 120.200 0.099 0.000 2.445 128 E HA 0.033 nan 4.350 nan 0.000 0.189 128 E C 0.792 177.455 176.600 0.105 0.000 1.069 128 E CA 0.426 56.889 56.400 0.106 0.000 0.871 128 E CB -0.461 29.322 29.700 0.138 0.000 0.991 128 E HN 0.420 8.864 8.360 0.139 0.000 0.481 129 N N -1.272 117.526 118.700 0.162 0.000 2.236 129 N HA 0.105 nan 4.740 nan 0.000 0.196 129 N C -1.663 173.978 175.510 0.219 0.000 1.114 129 N CA -0.046 53.140 53.050 0.227 0.000 0.859 129 N CB 1.043 39.769 38.487 0.398 0.000 0.982 129 N HN -0.090 8.289 8.380 0.159 0.096 0.493 130 A N -2.162 120.751 122.820 0.155 0.000 2.556 130 A HA 0.601 nan 4.320 nan 0.000 0.294 130 A C -2.051 175.694 177.584 0.268 0.000 1.091 130 A CA -1.018 51.140 52.037 0.202 0.000 0.704 130 A CB 2.748 21.754 19.000 0.010 0.000 1.300 130 A HN -0.903 7.260 8.150 0.106 0.051 0.406 131 E N -0.601 119.821 120.200 0.369 0.000 2.256 131 E HA 0.253 nan 4.350 nan 0.000 0.267 131 E C -1.274 175.505 176.600 0.297 0.000 0.892 131 E CA -1.582 55.013 56.400 0.325 0.000 0.775 131 E CB 3.836 33.756 29.700 0.366 0.000 1.207 131 E HN 0.268 8.831 8.360 0.339 0.000 0.420 132 E N 5.062 125.398 120.200 0.228 0.000 2.223 132 E HA 0.007 nan 4.350 nan 0.000 0.282 132 E C -0.052 176.563 176.600 0.026 0.000 1.046 132 E CA -0.034 56.412 56.400 0.077 0.000 0.857 132 E CB 0.253 29.999 29.700 0.076 0.000 1.055 132 E HN 0.538 9.024 8.360 0.210 0.000 0.409 133 M N 6.171 125.759 119.600 -0.021 0.000 2.619 133 M HA -0.120 nan 4.480 nan 0.000 0.251 133 M C 0.681 176.963 176.300 -0.030 0.000 1.106 133 M CA 1.181 56.477 55.300 -0.006 0.000 1.086 133 M CB 0.403 33.002 32.600 -0.003 0.000 1.465 133 M HN 0.762 9.010 8.290 -0.071 0.000 0.506 134 G N -2.214 106.536 108.800 -0.084 0.000 2.176 134 G HA2 -0.413 nan 3.960 nan 0.000 0.253 134 G HA3 -0.413 nan 3.960 nan 0.000 0.253 134 G C -0.375 174.470 174.900 -0.092 0.000 0.979 134 G CA 0.451 45.475 45.100 -0.125 0.000 0.641 134 G HN 0.357 8.601 8.290 -0.109 -0.020 0.530 135 N N 0.195 118.877 118.700 -0.029 0.000 2.338 135 N HA 0.070 nan 4.740 nan 0.000 0.251 135 N C 0.746 176.315 175.510 0.099 0.000 1.199 135 N CA -2.331 50.750 53.050 0.053 0.000 0.879 135 N CB -0.498 38.015 38.487 0.044 0.000 1.159 135 N HN -0.346 7.937 8.380 -0.036 0.075 0.514 136 G N -0.905 107.929 108.800 0.057 0.000 2.159 136 G HA2 -0.392 nan 3.960 nan 0.000 0.256 136 G HA3 -0.392 nan 3.960 nan 0.000 0.256 136 G C -0.463 174.534 174.900 0.161 0.000 0.977 136 G CA 0.843 46.033 45.100 0.149 0.000 0.652 136 G HN -0.363 7.785 8.290 -0.116 0.072 0.531 137 C N 1.095 120.414 119.300 0.032 0.000 2.355 137 C HA 0.326 nan 4.460 nan 0.000 0.332 137 C C -1.020 173.884 174.990 -0.143 0.000 1.255 137 C CA -0.625 58.409 59.018 0.027 0.000 1.792 137 C CB 0.685 28.469 27.740 0.074 0.000 2.300 137 C HN -0.518 7.888 8.230 0.009 -0.171 0.515 138 F N 1.676 121.698 119.950 0.119 0.000 2.399 138 F HA 0.310 nan 4.527 nan 0.000 0.334 138 F C -0.926 174.851 175.800 -0.039 0.000 1.097 138 F CA -0.629 57.390 58.000 0.032 0.000 1.076 138 F CB 1.580 40.559 39.000 -0.035 0.000 1.162 138 F HN 0.298 8.754 8.300 0.261 0.000 0.495 139 K N 3.839 124.287 120.400 0.080 0.000 2.264 139 K HA 0.276 nan 4.320 nan 0.000 0.277 139 K C -1.307 175.139 176.600 -0.257 0.000 1.067 139 K CA -1.258 54.932 56.287 -0.161 0.000 0.900 139 K CB 0.475 32.801 32.500 -0.290 0.000 1.124 139 K HN 0.796 9.129 8.250 0.140 0.000 0.469 140 I N 7.673 128.085 120.570 -0.264 0.000 2.322 140 I HA 0.024 nan 4.170 nan 0.000 0.292 140 I C 0.401 176.309 176.117 -0.349 0.000 1.060 140 I CA -0.161 60.966 61.300 -0.288 0.000 1.309 140 I CB 0.068 37.831 38.000 -0.396 0.000 1.415 140 I HN 0.545 8.618 8.210 -0.227 0.000 0.492 141 Y N 9.896 130.121 120.300 -0.124 0.000 3.007 141 Y HA -0.162 nan 4.550 nan 0.000 0.390 141 Y C -1.901 174.012 175.900 0.021 0.000 1.065 141 Y CA -0.226 57.840 58.100 -0.057 0.000 1.845 141 Y CB -2.010 36.425 38.460 -0.042 0.000 1.828 141 Y HN 0.267 8.679 8.280 0.219 0.000 0.458 142 H N -6.564 112.546 119.070 0.065 0.000 3.014 142 H HA 0.224 nan 4.556 nan 0.000 0.337 142 H C -1.942 173.393 175.328 0.012 0.000 1.320 142 H CA -2.111 53.975 56.048 0.064 0.000 1.128 142 H CB 2.217 32.033 29.762 0.090 0.000 1.862 142 H HN -0.579 7.455 8.280 -0.281 0.077 0.536 143 K N 0.827 121.372 120.400 0.242 0.000 2.402 143 K HA -0.098 nan 4.320 nan 0.000 0.285 143 K C -0.965 175.748 176.600 0.188 0.000 1.054 143 K CA 0.274 56.648 56.287 0.145 0.000 1.001 143 K CB 0.007 32.593 32.500 0.143 0.000 0.946 143 K HN 0.050 8.931 8.250 0.290 -0.458 0.473 144 c N 7.210 125.817 118.600 0.013 0.000 2.534 144 c HA 0.289 nan 4.570 nan 0.000 0.309 144 c C -1.238 172.842 174.090 -0.016 0.000 1.072 144 c CA -2.130 54.192 56.329 -0.012 0.000 1.441 144 c CB 0.959 43.339 42.510 -0.217 0.000 1.906 144 c HN 0.407 8.610 8.230 -0.045 0.000 0.429 145 D N 7.210 127.629 120.400 0.031 0.000 2.380 145 D HA -0.077 nan 4.640 nan 0.000 0.254 145 D C 0.762 177.039 176.300 -0.038 0.000 1.288 145 D CA -0.557 53.448 54.000 0.009 0.000 1.008 145 D CB 0.957 41.776 40.800 0.033 0.000 1.099 145 D HN 0.036 8.455 8.370 0.082 0.000 0.537 146 N N -0.746 117.928 118.700 -0.045 0.000 2.289 146 N HA -0.342 nan 4.740 nan 0.000 0.184 146 N C 2.128 177.588 175.510 -0.083 0.000 1.016 146 N CA 3.025 56.016 53.050 -0.099 0.000 0.872 146 N CB -0.280 38.179 38.487 -0.046 0.000 0.973 146 N HN 0.200 8.909 8.380 -0.014 -0.338 0.433 147 A N -0.091 122.713 122.820 -0.027 0.000 1.970 147 A HA -0.075 nan 4.320 nan 0.000 0.216 147 A C 1.816 179.406 177.584 0.009 0.000 1.170 147 A CA 2.781 54.813 52.037 -0.008 0.000 0.645 147 A CB -0.812 18.198 19.000 0.016 0.000 0.816 147 A HN -0.190 8.144 8.150 -0.006 -0.187 0.447 148 c N -0.572 118.048 118.600 0.033 0.000 2.436 148 c HA -0.273 nan 4.570 nan 0.000 0.277 148 c C 2.309 176.394 174.090 -0.009 0.000 1.241 148 c CA 3.455 59.835 56.329 0.084 0.000 1.721 148 c CB -1.352 41.218 42.510 0.098 0.000 2.043 148 c HN -0.463 7.966 8.230 0.033 -0.179 0.472 149 I N 1.159 121.651 120.570 -0.130 0.000 2.208 149 I HA -0.480 nan 4.170 nan 0.000 0.245 149 I C 1.996 177.970 176.117 -0.238 0.000 1.097 149 I CA 2.775 63.923 61.300 -0.253 0.000 1.363 149 I CB -1.636 36.091 38.000 -0.456 0.000 1.051 149 I HN 0.350 8.481 8.210 -0.131 0.000 0.413 150 E N -0.040 120.060 120.200 -0.166 0.000 2.106 150 E HA -0.305 nan 4.350 nan 0.000 0.192 150 E C 2.234 178.783 176.600 -0.085 0.000 0.984 150 E CA 2.848 59.172 56.400 -0.126 0.000 0.806 150 E CB -0.606 29.050 29.700 -0.074 0.000 0.750 150 E HN 0.127 8.328 8.360 -0.142 0.073 0.458 151 S N 0.149 115.836 115.700 -0.021 0.000 2.402 151 S HA -0.238 nan 4.470 nan 0.000 0.229 151 S C 2.267 176.884 174.600 0.028 0.000 1.021 151 S CA 3.720 61.942 58.200 0.037 0.000 0.974 151 S CB -0.603 62.668 63.200 0.118 0.000 0.800 151 S HN 0.020 8.243 8.310 -0.005 0.084 0.484 152 I N 2.942 123.478 120.570 -0.056 0.000 2.202 152 I HA -0.450 nan 4.170 nan 0.000 0.242 152 I C 2.595 178.561 176.117 -0.251 0.000 1.091 152 I CA 3.631 64.813 61.300 -0.197 0.000 1.368 152 I CB -0.353 37.412 38.000 -0.391 0.000 1.058 152 I HN -0.308 7.864 8.210 -0.063 0.000 0.410 153 R N -0.633 119.638 120.500 -0.383 0.000 2.070 153 R HA -0.366 nan 4.340 nan 0.000 0.233 153 R C 1.526 177.749 176.300 -0.128 0.000 1.137 153 R CA 3.402 59.229 56.100 -0.456 0.000 0.945 153 R CB -0.043 29.961 30.300 -0.492 0.000 0.845 153 R HN -0.137 7.914 8.270 -0.364 0.000 0.430 154 N N -4.249 114.407 118.700 -0.074 0.000 2.449 154 N HA -0.082 nan 4.740 nan 0.000 0.191 154 N C 0.288 175.803 175.510 0.008 0.000 1.161 154 N CA -0.365 52.679 53.050 -0.010 0.000 0.863 154 N CB -0.150 38.335 38.487 -0.004 0.000 0.980 154 N HN -0.181 8.142 8.380 -0.095 0.000 0.458 155 G N -2.587 106.216 108.800 0.004 0.000 2.147 155 G HA2 -0.333 nan 3.960 nan 0.000 0.244 155 G HA3 -0.333 nan 3.960 nan 0.000 0.244 155 G C 0.112 175.041 174.900 0.049 0.000 1.005 155 G CA 0.410 45.526 45.100 0.027 0.000 0.713 155 G HN -0.424 7.664 8.290 -0.027 0.186 0.515 156 T N -4.919 109.672 114.554 0.061 0.000 3.129 156 T HA 0.104 nan 4.350 nan 0.000 0.267 156 T C -0.330 174.438 174.700 0.114 0.000 1.018 156 T CA -1.552 60.588 62.100 0.067 0.000 0.903 156 T CB 0.630 69.521 68.868 0.038 0.000 1.067 156 T HN -0.124 8.305 8.240 0.052 -0.158 0.549 157 Y N 3.796 124.103 120.300 0.012 0.000 2.620 157 Y HA -0.224 nan 4.550 nan 0.000 0.330 157 Y C -1.067 174.887 175.900 0.091 0.000 1.186 157 Y CA 0.842 58.973 58.100 0.051 0.000 1.467 157 Y CB 0.736 39.203 38.460 0.013 0.000 1.262 157 Y HN -0.743 7.617 8.280 0.227 0.056 0.550 158 D N 7.478 127.696 120.400 -0.303 0.000 2.373 158 D HA 0.103 nan 4.640 nan 0.000 0.227 158 D C -0.105 175.924 176.300 -0.451 0.000 1.091 158 D CA -1.823 52.027 54.000 -0.250 0.000 0.840 158 D CB 1.089 41.756 40.800 -0.223 0.000 1.060 158 D HN 0.126 8.314 8.370 -0.303 0.000 0.502 159 H N 3.249 122.187 119.070 -0.220 0.000 2.423 159 H HA -0.192 nan 4.556 nan 0.000 0.297 159 H C 1.807 177.107 175.328 -0.046 0.000 1.075 159 H CA 2.348 58.372 56.048 -0.040 0.000 1.342 159 H CB 0.142 30.005 29.762 0.169 0.000 1.395 159 H HN 0.418 8.850 8.280 0.254 0.000 0.530 160 D N 0.395 120.227 120.400 -0.947 0.000 2.149 160 D HA -0.248 nan 4.640 nan 0.000 0.198 160 D C 2.766 178.817 176.300 -0.415 0.000 0.990 160 D CA 3.591 57.178 54.000 -0.688 0.000 0.839 160 D CB -0.179 40.323 40.800 -0.497 0.000 0.948 160 D HN -0.018 8.116 8.370 -0.807 -0.248 0.460 161 V N -1.597 118.037 119.914 -0.465 0.000 2.453 161 V HA -0.241 nan 4.120 nan 0.000 0.252 161 V C 1.160 176.826 176.094 -0.713 0.000 1.068 161 V CA 2.673 64.596 62.300 -0.628 0.000 1.070 161 V CB -0.305 30.978 31.823 -0.899 0.000 0.664 161 V HN -0.360 7.709 8.190 -0.453 -0.152 0.461 162 Y N -7.459 112.618 120.300 -0.372 0.000 2.557 162 Y HA 0.310 nan 4.550 nan 0.000 0.247 162 Y C 0.248 176.036 175.900 -0.187 0.000 1.164 162 Y CA -1.744 56.133 58.100 -0.372 0.000 1.218 162 Y CB -0.156 37.792 38.460 -0.853 0.000 1.210 162 Y HN -0.554 7.459 8.280 -0.221 0.134 0.529 163 R N 2.158 122.643 120.500 -0.025 0.000 2.083 163 R HA -0.484 nan 4.340 nan 0.000 0.237 163 R C 1.203 177.530 176.300 0.045 0.000 1.137 163 R CA 4.888 61.010 56.100 0.037 0.000 0.951 163 R CB -0.320 29.970 30.300 -0.016 0.000 0.851 163 R HN -0.289 7.773 8.270 -0.135 0.127 0.434 164 D N -2.397 118.008 120.400 0.008 0.000 2.144 164 D HA -0.254 nan 4.640 nan 0.000 0.200 164 D C 2.060 178.387 176.300 0.044 0.000 0.978 164 D CA 4.366 58.381 54.000 0.024 0.000 0.833 164 D CB -0.792 40.008 40.800 0.001 0.000 0.961 164 D HN 0.306 8.657 8.370 -0.032 0.000 0.470 165 E N 0.759 120.990 120.200 0.050 0.000 2.031 165 E HA -0.347 nan 4.350 nan 0.000 0.193 165 E C 1.527 178.201 176.600 0.123 0.000 0.994 165 E CA 2.731 59.184 56.400 0.088 0.000 0.800 165 E CB 0.016 29.786 29.700 0.117 0.000 0.752 165 E HN -0.313 8.063 8.360 0.027 0.000 0.447 166 A N -0.203 122.712 122.820 0.159 0.000 1.877 166 A HA -0.232 nan 4.320 nan 0.000 0.216 166 A C 2.299 179.899 177.584 0.026 0.000 1.186 166 A CA 3.206 55.347 52.037 0.173 0.000 0.620 166 A CB -0.629 18.520 19.000 0.249 0.000 0.822 166 A HN 0.184 8.427 8.150 0.156 0.000 0.443 167 L N -2.465 118.771 121.223 0.022 0.000 2.083 167 L HA -0.513 nan 4.340 nan 0.000 0.209 167 L C 2.166 179.043 176.870 0.012 0.000 1.083 167 L CA 3.020 57.853 54.840 -0.011 0.000 0.752 167 L CB -0.683 41.437 42.059 0.102 0.000 0.899 167 L HN 0.424 8.693 8.230 0.065 0.000 0.433 168 N N -0.667 118.059 118.700 0.043 0.000 2.058 168 N HA -0.366 nan 4.740 nan 0.000 0.191 168 N C 2.077 177.605 175.510 0.030 0.000 1.037 168 N CA 3.602 56.684 53.050 0.054 0.000 0.848 168 N CB -0.085 38.436 38.487 0.056 0.000 1.021 168 N HN -0.151 8.261 8.380 0.054 0.000 0.422 169 N N -1.159 117.560 118.700 0.030 0.000 2.149 169 N HA -0.348 nan 4.740 nan 0.000 0.188 169 N C 1.216 176.693 175.510 -0.056 0.000 1.019 169 N CA 2.995 56.075 53.050 0.051 0.000 0.857 169 N CB 0.141 38.717 38.487 0.149 0.000 0.997 169 N HN -0.340 8.071 8.380 0.051 0.000 0.426 170 R N -1.917 118.400 120.500 -0.305 0.000 2.080 170 R HA -0.110 nan 4.340 nan 0.000 0.222 170 R C 0.805 176.777 176.300 -0.547 0.000 1.107 170 R CA 2.444 58.069 56.100 -0.793 0.000 0.980 170 R CB 0.715 30.292 30.300 -1.205 0.000 0.879 170 R HN -0.216 7.881 8.270 -0.241 0.028 0.439 171 F N -2.905 116.967 119.950 -0.130 0.000 2.403 171 F HA 0.066 nan 4.527 nan 0.000 0.263 171 F C 1.517 177.295 175.800 -0.037 0.000 1.020 171 F CA 0.829 58.783 58.000 -0.077 0.000 1.091 171 F CB 0.071 39.038 39.000 -0.054 0.000 1.141 171 F HN -0.394 7.810 8.300 -0.162 0.000 0.633 172 Q N -1.387 118.532 119.800 0.199 0.000 1.992 172 Q HA -0.442 nan 4.340 nan 0.000 0.216 172 Q C 2.245 178.294 176.000 0.082 0.000 1.047 172 Q CA 2.791 58.660 55.803 0.111 0.000 0.899 172 Q CB -0.001 28.787 28.738 0.083 0.000 1.021 172 Q HN -0.323 8.080 8.270 0.220 0.000 0.421 173 I N -3.613 116.998 120.570 0.068 0.000 4.848 173 I HA -0.464 nan 4.170 nan 0.000 0.043 173 I C 0.661 176.808 176.117 0.049 0.000 0.633 173 I CA 2.587 63.922 61.300 0.058 0.000 0.393 173 I CB -0.857 37.180 38.000 0.062 0.000 0.427 173 I HN -0.072 8.178 8.210 0.066 0.000 0.154 174 K N -1.557 118.872 120.400 0.049 0.000 2.929 174 K HA 0.221 nan 4.320 nan 0.000 0.155 174 K C -0.296 176.325 176.600 0.034 0.000 1.096 174 K CA -0.115 56.194 56.287 0.038 0.000 1.123 174 K CB 1.021 33.542 32.500 0.034 0.000 0.757 174 K HN 0.217 8.501 8.250 0.056 0.000 0.405 175 G N 0.000 108.824 108.800 0.040 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 45.119 45.100 0.031 0.000 0.502 175 G HN 0.000 8.320 8.290 0.049 0.000 0.925