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 1hgd_1_D 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 L N 0.033 121.235 121.223 -0.035 0.000 2.201 2 L HA -0.136 nan 4.340 nan 0.000 0.212 2 L C 1.297 177.866 176.870 -0.502 0.000 1.105 2 L CA 2.356 57.018 54.840 -0.297 0.000 0.775 2 L CB 0.451 42.216 42.059 -0.489 0.000 0.913 2 L HN 0.033 8.598 8.230 0.055 -0.302 0.440 3 F N -4.286 115.664 119.950 0.000 0.000 2.714 3 F HA 0.068 nan 4.527 nan 0.000 0.294 3 F C 0.999 176.815 175.800 0.027 0.000 1.120 3 F CA -0.299 57.713 58.000 0.020 0.000 1.398 3 F CB 0.772 39.784 39.000 0.020 0.000 1.120 3 F HN -0.452 8.245 8.300 0.298 -0.218 0.589 4 G N -1.580 107.279 108.800 0.099 0.000 2.160 4 G HA2 -0.416 nan 3.960 nan 0.000 0.251 4 G HA3 -0.416 nan 3.960 nan 0.000 0.251 4 G C -0.724 174.130 174.900 -0.077 0.000 1.008 4 G CA 0.326 45.448 45.100 0.036 0.000 0.724 4 G HN -0.079 8.569 8.290 0.099 -0.298 0.514 5 A N 1.035 123.714 122.820 -0.236 0.000 1.896 5 A HA 0.281 nan 4.320 nan 0.000 0.213 5 A C -0.192 177.034 177.584 -0.596 0.000 1.306 5 A CA 0.846 52.370 52.037 -0.853 0.000 0.626 5 A CB 1.024 19.687 19.000 -0.562 0.000 0.994 5 A HN -0.009 8.365 8.150 -0.056 -0.257 0.475 6 I N -0.594 119.788 120.570 -0.313 0.000 2.618 6 I HA -0.411 nan 4.170 nan 0.000 0.284 6 I C -0.169 175.834 176.117 -0.191 0.000 1.146 6 I CA 1.725 62.885 61.300 -0.234 0.000 1.425 6 I CB 0.066 37.983 38.000 -0.138 0.000 1.383 6 I HN -0.535 7.821 8.210 -0.212 -0.273 0.562 7 A N 4.123 126.832 122.820 -0.185 0.000 2.798 7 A HA -0.334 nan 4.320 nan 0.000 0.282 7 A C -1.062 176.447 177.584 -0.125 0.000 1.464 7 A CA 1.003 52.959 52.037 -0.135 0.000 0.844 7 A CB -1.280 17.660 19.000 -0.100 0.000 1.006 7 A HN 0.614 8.638 8.150 -0.211 0.000 0.577 8 G N -1.978 106.714 108.800 -0.180 0.000 3.259 8 G HA2 0.229 nan 3.960 nan 0.000 0.193 8 G HA3 0.229 nan 3.960 nan 0.000 0.193 8 G C -0.318 174.508 174.900 -0.124 0.000 1.457 8 G CA -0.308 44.712 45.100 -0.134 0.000 0.771 8 G HN -0.305 7.813 8.290 -0.255 0.019 0.765 9 F N -0.517 119.361 119.950 -0.120 0.000 2.451 9 F HA 0.046 nan 4.527 nan 0.000 0.299 9 F C -0.066 175.639 175.800 -0.158 0.000 1.101 9 F CA 0.664 58.575 58.000 -0.149 0.000 1.436 9 F CB 0.524 39.396 39.000 -0.213 0.000 1.074 9 F HN 0.004 8.065 8.300 -0.234 0.098 0.553 10 I N 1.020 121.314 120.570 -0.460 0.000 2.291 10 I HA -0.068 nan 4.170 nan 0.000 0.290 10 I C 0.408 176.400 176.117 -0.208 0.000 1.050 10 I CA -0.372 60.742 61.300 -0.311 0.000 1.245 10 I CB 0.056 37.767 38.000 -0.482 0.000 1.405 10 I HN -0.416 7.339 8.210 -0.685 0.044 0.478 11 E N 7.938 128.077 120.200 -0.102 0.000 2.097 11 E HA -0.342 nan 4.350 nan 0.000 0.196 11 E C -0.712 175.836 176.600 -0.087 0.000 1.000 11 E CA 2.461 58.818 56.400 -0.072 0.000 0.804 11 E CB 0.179 29.865 29.700 -0.022 0.000 0.740 11 E HN 0.752 9.077 8.360 -0.058 0.000 0.454 12 N N -4.278 114.360 118.700 -0.104 0.000 3.046 12 N HA -0.014 nan 4.740 nan 0.000 0.243 12 N C -1.195 174.208 175.510 -0.178 0.000 1.452 12 N CA -0.578 52.407 53.050 -0.109 0.000 0.882 12 N CB 1.132 39.595 38.487 -0.040 0.000 1.425 12 N HN -0.496 7.820 8.380 -0.106 0.000 0.517 13 G N -2.104 106.591 108.800 -0.176 0.000 2.616 13 G HA2 0.116 nan 3.960 nan 0.000 0.268 13 G HA3 0.116 nan 3.960 nan 0.000 0.268 13 G C -0.781 174.086 174.900 -0.056 0.000 1.213 13 G CA -0.839 44.112 45.100 -0.249 0.000 0.926 13 G HN -0.030 8.180 8.290 -0.134 0.000 0.523 14 W N -0.622 120.642 121.300 -0.061 0.000 2.278 14 W HA 0.245 nan 4.660 nan 0.000 0.317 14 W C 0.907 177.396 176.519 -0.051 0.000 1.030 14 W CA -2.930 54.389 57.345 -0.043 0.000 1.334 14 W CB -0.932 28.513 29.460 -0.025 0.000 1.215 14 W HN 0.091 8.193 8.180 -0.131 0.000 0.405 15 E N 5.138 125.427 120.200 0.149 0.000 2.265 15 E HA -0.255 nan 4.350 nan 0.000 0.196 15 E C 1.212 177.851 176.600 0.065 0.000 0.996 15 E CA 2.087 58.525 56.400 0.064 0.000 0.832 15 E CB -0.231 29.487 29.700 0.030 0.000 0.756 15 E HN 0.576 9.024 8.360 0.146 0.000 0.491 16 G N -1.833 107.018 108.800 0.085 0.000 2.744 16 G HA2 -0.092 nan 3.960 nan 0.000 0.211 16 G HA3 -0.092 nan 3.960 nan 0.000 0.211 16 G C -1.188 173.755 174.900 0.073 0.000 1.143 16 G CA -0.550 44.577 45.100 0.045 0.000 0.788 16 G HN -0.048 8.274 8.290 0.111 0.034 0.534 17 M N 1.734 121.424 119.600 0.150 0.000 2.135 17 M HA 0.042 nan 4.480 nan 0.000 0.345 17 M C -0.323 176.045 176.300 0.112 0.000 1.340 17 M CA 0.190 55.591 55.300 0.167 0.000 1.162 17 M CB 0.204 32.988 32.600 0.306 0.000 1.570 17 M HN -0.704 7.638 8.290 0.179 0.055 0.454 18 I N 1.648 122.271 120.570 0.088 0.000 4.057 18 I HA 0.196 nan 4.170 nan 0.000 0.334 18 I C -0.103 176.066 176.117 0.087 0.000 1.308 18 I CA 1.052 62.395 61.300 0.072 0.000 1.125 18 I CB 0.230 38.259 38.000 0.049 0.000 1.034 18 I HN 0.342 8.603 8.210 0.085 0.000 0.401 19 D N -0.811 119.650 120.400 0.101 0.000 2.369 19 D HA 0.034 nan 4.640 nan 0.000 0.211 19 D C 0.028 176.399 176.300 0.119 0.000 1.077 19 D CA -0.218 53.842 54.000 0.099 0.000 0.842 19 D CB -0.201 40.652 40.800 0.088 0.000 0.947 19 D HN -0.109 8.271 8.370 0.110 0.056 0.509 20 G N -3.024 105.870 108.800 0.157 0.000 2.466 20 G HA2 -0.053 nan 3.960 nan 0.000 0.291 20 G HA3 -0.053 nan 3.960 nan 0.000 0.291 20 G C -1.989 173.067 174.900 0.261 0.000 1.460 20 G CA 0.033 45.239 45.100 0.177 0.000 0.791 20 G HN -0.840 7.498 8.290 0.161 0.049 0.505 21 W N -0.314 120.917 121.300 -0.115 0.000 2.576 21 W HA 0.095 nan 4.660 nan 0.000 0.275 21 W C -0.224 175.976 176.519 -0.531 0.000 1.241 21 W CA -0.830 56.299 57.345 -0.361 0.000 1.328 21 W CB 1.199 30.329 29.460 -0.550 0.000 1.092 21 W HN -0.071 8.229 8.180 0.199 0.000 0.586 22 Y N -6.008 114.381 120.300 0.149 0.000 2.536 22 Y HA 0.244 nan 4.550 nan 0.000 0.347 22 Y C -1.401 174.485 175.900 -0.023 0.000 1.000 22 Y CA -1.025 57.070 58.100 -0.008 0.000 1.051 22 Y CB 2.826 41.260 38.460 -0.044 0.000 1.259 22 Y HN -0.790 7.626 8.280 0.227 0.000 0.468 23 G N -0.968 107.859 108.800 0.046 0.000 2.489 23 G HA2 0.492 nan 3.960 nan 0.000 0.305 23 G HA3 0.492 nan 3.960 nan 0.000 0.305 23 G C -2.263 172.638 174.900 0.002 0.000 1.311 23 G CA 0.508 45.647 45.100 0.065 0.000 0.813 23 G HN -0.007 8.256 8.290 -0.045 0.000 0.480 24 F N -0.923 119.266 119.950 0.398 0.000 2.532 24 F HA 0.318 nan 4.527 nan 0.000 0.321 24 F C -1.156 174.820 175.800 0.294 0.000 1.089 24 F CA -1.285 56.942 58.000 0.377 0.000 0.926 24 F CB 3.874 43.019 39.000 0.243 0.000 1.168 24 F HN 0.580 9.222 8.300 0.569 0.000 0.459 25 R N 2.197 122.956 120.500 0.432 0.000 2.513 25 R HA 0.661 nan 4.340 nan 0.000 0.301 25 R C -1.399 175.014 176.300 0.187 0.000 0.968 25 R CA -1.144 55.009 56.100 0.088 0.000 0.872 25 R CB 2.806 32.932 30.300 -0.291 0.000 1.177 25 R HN 0.346 8.963 8.270 0.578 0.000 0.444 26 H N 2.610 121.707 119.070 0.045 0.000 2.864 26 H HA 0.448 nan 4.556 nan 0.000 0.354 26 H C -1.992 173.329 175.328 -0.011 0.000 1.208 26 H CA -2.209 53.855 56.048 0.028 0.000 1.191 26 H CB 3.096 32.861 29.762 0.004 0.000 1.889 26 H HN 0.767 8.926 8.280 -0.202 0.000 0.574 27 Q N -0.217 119.651 119.800 0.113 0.000 2.271 27 Q HA 0.317 nan 4.340 nan 0.000 0.268 27 Q C -1.935 174.139 176.000 0.124 0.000 1.021 27 Q CA -0.852 54.973 55.803 0.038 0.000 0.802 27 Q CB 2.505 31.235 28.738 -0.013 0.000 1.282 27 Q HN 0.140 8.517 8.270 0.178 0.000 0.431 28 N N 2.788 121.574 118.700 0.144 0.000 3.387 28 N HA 0.424 nan 4.740 nan 0.000 0.322 28 N C 0.955 176.492 175.510 0.045 0.000 1.588 28 N CA -0.831 52.266 53.050 0.079 0.000 0.778 28 N CB 2.465 41.007 38.487 0.093 0.000 1.883 28 N HN 0.659 9.113 8.380 0.122 0.000 0.628 29 S N -0.830 114.887 115.700 0.028 0.000 2.419 29 S HA -0.173 nan 4.470 nan 0.000 0.233 29 S C 0.952 175.569 174.600 0.029 0.000 1.016 29 S CA 2.968 61.183 58.200 0.025 0.000 0.974 29 S CB 0.038 63.255 63.200 0.028 0.000 0.786 29 S HN 0.084 8.405 8.310 0.018 0.000 0.492 30 E N -0.528 119.697 120.200 0.042 0.000 2.479 30 E HA 0.033 nan 4.350 nan 0.000 0.193 30 E C -0.142 176.480 176.600 0.036 0.000 1.049 30 E CA -0.226 56.198 56.400 0.040 0.000 0.870 30 E CB 0.488 30.217 29.700 0.048 0.000 0.944 30 E HN -0.484 8.079 8.360 0.055 -0.170 0.492 31 G N -0.477 108.341 108.800 0.031 0.000 2.270 31 G HA2 -0.148 nan 3.960 nan 0.000 0.268 31 G HA3 -0.148 nan 3.960 nan 0.000 0.268 31 G C -2.563 172.301 174.900 -0.059 0.000 1.312 31 G CA -0.701 44.394 45.100 -0.009 0.000 1.050 31 G HN -0.338 7.968 8.290 0.045 0.011 0.474 32 T N -1.778 112.693 114.554 -0.139 0.000 2.940 32 T HA 0.817 nan 4.350 nan 0.000 0.288 32 T C -0.342 174.099 174.700 -0.431 0.000 1.033 32 T CA -2.642 59.284 62.100 -0.290 0.000 1.033 32 T CB 2.168 70.919 68.868 -0.194 0.000 1.079 32 T HN 0.128 8.305 8.240 -0.106 0.000 0.496 33 G N -1.316 107.057 108.800 -0.712 0.000 2.673 33 G HA2 0.204 nan 3.960 nan 0.000 0.292 33 G HA3 0.204 nan 3.960 nan 0.000 0.292 33 G C -3.536 171.211 174.900 -0.256 0.000 1.450 33 G CA 0.443 45.280 45.100 -0.438 0.000 0.837 33 G HN -0.082 7.739 8.290 -0.782 0.000 0.505 34 Q N -0.226 119.523 119.800 -0.084 0.000 2.399 34 Q HA 0.862 nan 4.340 nan 0.000 0.276 34 Q C -2.158 173.910 176.000 0.113 0.000 1.098 34 Q CA -2.080 53.713 55.803 -0.016 0.000 0.827 34 Q CB 3.419 32.087 28.738 -0.116 0.000 1.386 34 Q HN 0.301 8.535 8.270 -0.059 0.000 0.443 35 A N 1.890 124.841 122.820 0.220 0.000 2.512 35 A HA 0.308 nan 4.320 nan 0.000 0.294 35 A C -2.275 175.496 177.584 0.311 0.000 1.054 35 A CA 0.108 52.288 52.037 0.237 0.000 0.756 35 A CB 3.543 22.685 19.000 0.237 0.000 1.293 35 A HN 0.701 9.020 8.150 0.282 0.000 0.395 36 A N 2.513 125.477 122.820 0.239 0.000 2.425 36 A HA 0.222 nan 4.320 nan 0.000 0.242 36 A C -1.295 176.441 177.584 0.254 0.000 1.077 36 A CA -0.242 51.935 52.037 0.234 0.000 0.781 36 A CB 0.451 19.556 19.000 0.175 0.000 1.020 36 A HN 0.036 8.533 8.150 0.187 -0.236 0.494 37 D N -0.136 120.400 120.400 0.226 0.000 2.280 37 D HA 0.223 nan 4.640 nan 0.000 0.236 37 D C 0.355 176.747 176.300 0.153 0.000 1.082 37 D CA -0.643 53.492 54.000 0.226 0.000 0.834 37 D CB 1.452 42.351 40.800 0.165 0.000 1.100 37 D HN 0.362 8.760 8.370 0.199 0.091 0.486 38 L N 4.957 126.251 121.223 0.119 0.000 2.375 38 L HA -0.060 nan 4.340 nan 0.000 0.215 38 L C 1.507 178.396 176.870 0.032 0.000 1.108 38 L CA 2.283 57.161 54.840 0.063 0.000 0.830 38 L CB 0.172 42.260 42.059 0.048 0.000 0.959 38 L HN 0.568 8.878 8.230 0.133 0.000 0.457 39 K N -0.201 120.224 120.400 0.042 0.000 2.031 39 K HA -0.311 nan 4.320 nan 0.000 0.205 39 K C 2.144 178.736 176.600 -0.013 0.000 1.049 39 K CA 3.621 59.913 56.287 0.009 0.000 0.939 39 K CB -0.081 32.429 32.500 0.015 0.000 0.717 39 K HN -0.239 8.053 8.250 0.071 0.000 0.438 40 S N -1.442 114.253 115.700 -0.007 0.000 2.406 40 S HA -0.192 nan 4.470 nan 0.000 0.228 40 S C 2.021 176.659 174.600 0.063 0.000 1.020 40 S CA 3.857 62.017 58.200 -0.067 0.000 0.965 40 S CB -0.123 62.941 63.200 -0.227 0.000 0.798 40 S HN 0.083 8.755 8.310 0.022 -0.349 0.488 41 T N 5.859 120.495 114.554 0.137 0.000 2.720 41 T HA -0.304 nan 4.350 nan 0.000 0.268 41 T C 1.989 176.531 174.700 -0.264 0.000 1.037 41 T CA 4.938 67.017 62.100 -0.034 0.000 1.144 41 T CB -0.728 68.082 68.868 -0.095 0.000 0.864 41 T HN -0.580 7.745 8.240 0.142 0.000 0.444 42 Q N 1.351 121.056 119.800 -0.159 0.000 2.119 42 Q HA -0.276 nan 4.340 nan 0.000 0.201 42 Q C 1.635 177.545 176.000 -0.150 0.000 0.972 42 Q CA 2.568 58.270 55.803 -0.169 0.000 0.847 42 Q CB -0.753 27.929 28.738 -0.094 0.000 0.903 42 Q HN -0.109 8.109 8.270 -0.087 0.000 0.433 43 A N -0.774 121.985 122.820 -0.101 0.000 1.883 43 A HA -0.324 nan 4.320 nan 0.000 0.217 43 A C 1.923 179.459 177.584 -0.079 0.000 1.186 43 A CA 3.009 54.999 52.037 -0.079 0.000 0.624 43 A CB -0.994 17.962 19.000 -0.073 0.000 0.822 43 A HN -0.039 8.062 8.150 -0.081 0.000 0.444 44 A N -1.397 121.380 122.820 -0.072 0.000 1.877 44 A HA -0.295 nan 4.320 nan 0.000 0.216 44 A C 1.980 179.457 177.584 -0.177 0.000 1.186 44 A CA 2.963 54.986 52.037 -0.023 0.000 0.620 44 A CB -0.667 18.453 19.000 0.199 0.000 0.822 44 A HN -0.143 7.978 8.150 -0.048 0.000 0.443 45 I N -1.392 118.904 120.570 -0.456 0.000 2.179 45 I HA -0.656 nan 4.170 nan 0.000 0.242 45 I C 1.773 177.801 176.117 -0.148 0.000 1.088 45 I CA 4.421 65.481 61.300 -0.400 0.000 1.357 45 I CB -0.367 37.327 38.000 -0.511 0.000 1.051 45 I HN 0.105 8.001 8.210 -0.523 0.000 0.409 46 D N -0.423 119.906 120.400 -0.118 0.000 2.123 46 D HA -0.344 nan 4.640 nan 0.000 0.196 46 D C 2.832 179.121 176.300 -0.019 0.000 0.992 46 D CA 3.858 57.825 54.000 -0.056 0.000 0.833 46 D CB -0.707 40.064 40.800 -0.049 0.000 0.954 46 D HN 0.196 8.476 8.370 -0.150 0.000 0.455 47 Q N -0.362 119.433 119.800 -0.009 0.000 2.084 47 Q HA -0.283 nan 4.340 nan 0.000 0.202 47 Q C 2.813 178.845 176.000 0.054 0.000 0.978 47 Q CA 3.103 58.925 55.803 0.031 0.000 0.844 47 Q CB 0.154 28.916 28.738 0.040 0.000 0.898 47 Q HN -0.689 7.564 8.270 -0.029 0.000 0.426 48 I N 0.145 120.749 120.570 0.057 0.000 2.286 48 I HA -0.569 nan 4.170 nan 0.000 0.248 48 I C 1.809 177.965 176.117 0.065 0.000 1.115 48 I CA 3.870 65.222 61.300 0.087 0.000 1.392 48 I CB -0.340 37.748 38.000 0.145 0.000 1.065 48 I HN -0.155 8.078 8.210 0.037 0.000 0.418 49 N N -0.009 118.714 118.700 0.039 0.000 2.244 49 N HA -0.255 nan 4.740 nan 0.000 0.183 49 N C 2.390 177.917 175.510 0.029 0.000 1.016 49 N CA 3.695 56.763 53.050 0.030 0.000 0.866 49 N CB -0.277 38.216 38.487 0.011 0.000 0.980 49 N HN 0.253 8.571 8.380 0.020 0.074 0.430 50 G N 0.277 109.094 108.800 0.030 0.000 2.418 50 G HA2 -0.316 nan 3.960 nan 0.000 0.217 50 G HA3 -0.316 nan 3.960 nan 0.000 0.217 50 G C 0.515 175.438 174.900 0.038 0.000 1.158 50 G CA 1.860 46.978 45.100 0.030 0.000 0.771 50 G HN 0.309 8.536 8.290 0.027 0.080 0.545 51 K N 2.269 122.702 120.400 0.054 0.000 2.057 51 K HA -0.277 nan 4.320 nan 0.000 0.207 51 K C 1.824 178.453 176.600 0.048 0.000 1.049 51 K CA 2.885 59.209 56.287 0.061 0.000 0.931 51 K CB 0.057 32.614 32.500 0.094 0.000 0.714 51 K HN -0.436 7.850 8.250 0.061 0.000 0.440 52 L N -0.560 120.691 121.223 0.047 0.000 2.017 52 L HA -0.359 nan 4.340 nan 0.000 0.208 52 L C 1.940 178.826 176.870 0.027 0.000 1.073 52 L CA 2.705 57.567 54.840 0.037 0.000 0.745 52 L CB -0.577 41.505 42.059 0.039 0.000 0.894 52 L HN -0.080 8.094 8.230 0.051 0.086 0.432 53 N N -1.442 117.273 118.700 0.024 0.000 2.188 53 N HA -0.354 nan 4.740 nan 0.000 0.184 53 N C 2.573 178.093 175.510 0.017 0.000 1.018 53 N CA 2.951 56.011 53.050 0.018 0.000 0.858 53 N CB -0.503 37.994 38.487 0.016 0.000 0.989 53 N HN 0.103 8.499 8.380 0.027 0.000 0.426 54 R N 0.359 120.872 120.500 0.021 0.000 2.096 54 R HA -0.194 nan 4.340 nan 0.000 0.235 54 R C 3.060 179.373 176.300 0.021 0.000 1.127 54 R CA 2.751 58.864 56.100 0.021 0.000 0.968 54 R CB -0.221 30.093 30.300 0.023 0.000 0.861 54 R HN -0.389 7.896 8.270 0.025 0.000 0.440 55 V N 0.554 120.482 119.914 0.023 0.000 2.548 55 V HA -0.246 nan 4.120 nan 0.000 0.249 55 V C 1.464 177.566 176.094 0.012 0.000 1.055 55 V CA 3.356 65.669 62.300 0.022 0.000 1.065 55 V CB -0.236 31.602 31.823 0.025 0.000 0.681 55 V HN -0.516 7.601 8.190 0.026 0.089 0.462 56 I N -3.124 117.451 120.570 0.009 0.000 3.793 56 I HA -0.056 nan 4.170 nan 0.000 0.315 56 I C -0.267 175.848 176.117 -0.004 0.000 1.275 56 I CA 0.274 61.574 61.300 -0.001 0.000 1.214 56 I CB 0.239 38.240 38.000 0.002 0.000 1.018 56 I HN -0.671 7.424 8.210 0.013 0.122 0.439 57 E N 1.362 121.563 120.200 0.002 0.000 2.585 57 E HA -0.218 nan 4.350 nan 0.000 0.252 57 E C -0.553 176.043 176.600 -0.007 0.000 0.981 57 E CA 0.505 56.906 56.400 0.002 0.000 0.943 57 E CB 0.298 30.004 29.700 0.010 0.000 0.923 57 E HN -0.746 7.446 8.360 0.008 0.172 0.486 58 K N 5.905 126.298 120.400 -0.011 0.000 4.483 58 K HA -0.228 nan 4.320 nan 0.000 0.487 58 K C -0.220 176.355 176.600 -0.041 0.000 1.159 58 K CA 0.694 56.969 56.287 -0.020 0.000 1.030 58 K CB -0.318 32.175 32.500 -0.012 0.000 1.904 58 K HN 0.164 8.410 8.250 -0.007 0.000 0.278 59 T N 1.116 115.637 114.554 -0.055 0.000 2.799 59 T HA 0.092 nan 4.350 nan 0.000 0.296 59 T C 0.054 174.700 174.700 -0.090 0.000 0.947 59 T CA -0.752 61.296 62.100 -0.088 0.000 1.141 59 T CB 0.256 69.070 68.868 -0.090 0.000 0.891 59 T HN 0.194 8.407 8.240 -0.045 0.000 0.533 60 N N 4.833 123.467 118.700 -0.109 0.000 2.467 60 N HA -0.068 nan 4.740 nan 0.000 0.262 60 N C -1.081 174.337 175.510 -0.154 0.000 1.234 60 N CA -1.019 51.970 53.050 -0.102 0.000 0.952 60 N CB 1.590 40.024 38.487 -0.087 0.000 1.158 60 N HN 0.307 8.604 8.380 -0.138 0.000 0.463 61 E N 0.473 120.565 120.200 -0.180 0.000 2.195 61 E HA 0.097 nan 4.350 nan 0.000 0.271 61 E C -0.986 175.325 176.600 -0.482 0.000 0.923 61 E CA -0.395 55.798 56.400 -0.345 0.000 0.790 61 E CB 1.080 30.561 29.700 -0.366 0.000 1.155 61 E HN 0.040 8.323 8.360 -0.129 0.000 0.402 62 K N 2.742 122.768 120.400 -0.624 0.000 2.427 62 K HA 0.262 nan 4.320 nan 0.000 0.252 62 K C -1.485 174.711 176.600 -0.673 0.000 0.931 62 K CA -0.579 55.409 56.287 -0.498 0.000 0.793 62 K CB 1.241 33.599 32.500 -0.237 0.000 1.211 62 K HN 0.448 8.322 8.250 -0.626 0.000 0.426 63 F N 0.501 120.464 119.950 0.022 0.000 2.283 63 F HA 0.176 nan 4.527 nan 0.000 0.190 63 F C 0.165 176.017 175.800 0.086 0.000 1.255 63 F CA 0.322 58.349 58.000 0.046 0.000 1.215 63 F CB -0.208 38.821 39.000 0.049 0.000 1.703 63 F HN 0.345 8.625 8.300 -0.033 0.000 0.386 64 H N 1.299 120.500 119.070 0.218 0.000 2.929 64 H HA 0.034 nan 4.556 nan 0.000 0.317 64 H C -1.230 174.141 175.328 0.071 0.000 1.031 64 H CA 0.243 56.355 56.048 0.107 0.000 1.466 64 H CB -0.072 29.741 29.762 0.084 0.000 1.482 64 H HN -0.042 8.517 8.280 0.464 0.000 0.561 65 Q N 5.389 125.021 119.800 -0.279 0.000 3.106 65 Q HA 0.093 nan 4.340 nan 0.000 0.219 65 Q C -1.720 174.125 176.000 -0.260 0.000 1.139 65 Q CA -0.545 55.144 55.803 -0.190 0.000 0.458 65 Q CB 1.724 30.404 28.738 -0.096 0.000 5.120 65 Q HN 0.257 8.289 8.270 -0.396 0.000 0.295 66 I N -2.468 118.019 120.570 -0.139 0.000 2.910 66 I HA 0.232 nan 4.170 nan 0.000 0.310 66 I C -0.984 175.083 176.117 -0.085 0.000 1.043 66 I CA -2.200 59.046 61.300 -0.089 0.000 1.053 66 I CB 1.967 39.970 38.000 0.005 0.000 1.242 66 I HN -0.099 8.052 8.210 -0.099 0.000 0.452 67 E N 2.246 122.408 120.200 -0.063 0.000 2.383 67 E HA 0.007 nan 4.350 nan 0.000 0.264 67 E C -0.188 176.255 176.600 -0.262 0.000 1.050 67 E CA 0.369 56.657 56.400 -0.186 0.000 0.896 67 E CB 0.635 30.189 29.700 -0.243 0.000 0.982 67 E HN 0.360 8.716 8.360 -0.006 0.000 0.424 68 K N 0.455 120.633 120.400 -0.370 0.000 2.477 68 K HA 0.243 nan 4.320 nan 0.000 0.208 68 K C -0.859 175.529 176.600 -0.353 0.000 1.117 68 K CA -0.107 56.033 56.287 -0.244 0.000 1.039 68 K CB 0.738 33.181 32.500 -0.096 0.000 0.937 68 K HN 0.247 8.290 8.250 -0.345 0.000 0.570 69 E N -0.301 119.480 120.200 -0.698 0.000 2.321 69 E HA 0.148 nan 4.350 nan 0.000 0.278 69 E C -1.744 174.412 176.600 -0.740 0.000 0.902 69 E CA -0.015 56.109 56.400 -0.459 0.000 0.758 69 E CB 2.546 32.120 29.700 -0.211 0.000 1.213 69 E HN -0.356 7.466 8.360 -0.895 0.000 0.426 70 F N 1.135 121.092 119.950 0.012 0.000 2.565 70 F HA 0.345 nan 4.527 nan 0.000 0.313 70 F C 0.347 176.154 175.800 0.012 0.000 1.091 70 F CA -0.475 57.533 58.000 0.012 0.000 0.915 70 F CB 1.471 40.479 39.000 0.013 0.000 1.208 70 F HN -0.253 8.101 8.300 0.089 0.000 0.453 71 S N -0.497 115.297 115.700 0.157 0.000 2.512 71 S HA 0.069 nan 4.470 nan 0.000 0.216 71 S C -0.539 174.115 174.600 0.091 0.000 1.006 71 S CA 0.189 58.448 58.200 0.098 0.000 0.915 71 S CB 0.386 63.621 63.200 0.057 0.000 0.824 71 S HN 0.263 8.661 8.310 0.148 0.000 0.497 72 E N 1.348 121.612 120.200 0.105 0.000 2.264 72 E HA 0.111 nan 4.350 nan 0.000 0.260 72 E C -1.579 175.052 176.600 0.053 0.000 0.961 72 E CA -1.275 55.165 56.400 0.067 0.000 0.834 72 E CB 1.862 31.596 29.700 0.057 0.000 1.230 72 E HN -0.647 7.803 8.360 0.150 0.000 0.412 73 V N 0.769 120.696 119.914 0.022 0.000 2.383 73 V HA 0.061 nan 4.120 nan 0.000 0.275 73 V C -0.777 175.304 176.094 -0.022 0.000 1.036 73 V CA 0.157 62.453 62.300 -0.006 0.000 0.889 73 V CB 0.467 32.287 31.823 -0.006 0.000 0.985 73 V HN 0.317 8.520 8.190 0.021 0.000 0.459 74 E N 4.979 125.144 120.200 -0.058 0.000 2.453 74 E HA 0.069 nan 4.350 nan 0.000 0.211 74 E C -0.045 176.517 176.600 -0.064 0.000 0.897 74 E CA -0.465 55.902 56.400 -0.055 0.000 1.063 74 E CB 1.174 30.835 29.700 -0.064 0.000 1.080 74 E HN 0.604 8.907 8.360 -0.094 0.000 0.512 75 G N -0.520 108.230 108.800 -0.084 0.000 2.513 75 G HA2 -0.413 nan 3.960 nan 0.000 0.227 75 G HA3 -0.413 nan 3.960 nan 0.000 0.227 75 G C -0.280 174.569 174.900 -0.085 0.000 1.176 75 G CA -0.392 44.664 45.100 -0.072 0.000 0.967 75 G HN -0.469 7.758 8.290 -0.105 0.000 0.587 76 R N 2.661 123.122 120.500 -0.065 0.000 2.112 76 R HA -0.349 nan 4.340 nan 0.000 0.242 76 R C 1.640 177.899 176.300 -0.069 0.000 1.137 76 R CA 2.976 59.038 56.100 -0.063 0.000 0.944 76 R CB -0.097 30.175 30.300 -0.046 0.000 0.857 76 R HN 0.364 8.602 8.270 -0.053 0.000 0.435 77 I N -2.502 118.029 120.570 -0.064 0.000 2.315 77 I HA -0.295 nan 4.170 nan 0.000 0.248 77 I C 1.053 177.108 176.117 -0.104 0.000 1.117 77 I CA 2.163 63.429 61.300 -0.057 0.000 1.404 77 I CB -0.019 37.962 38.000 -0.031 0.000 1.071 77 I HN -0.141 8.035 8.210 -0.057 0.000 0.419 78 Q N 0.026 119.711 119.800 -0.191 0.000 2.172 78 Q HA -0.381 nan 4.340 nan 0.000 0.200 78 Q C 2.142 177.948 176.000 -0.324 0.000 0.964 78 Q CA 3.449 59.006 55.803 -0.410 0.000 0.855 78 Q CB -0.438 27.966 28.738 -0.555 0.000 0.918 78 Q HN -0.392 7.780 8.270 -0.163 0.000 0.444 79 D N 0.731 121.020 120.400 -0.185 0.000 2.149 79 D HA -0.302 nan 4.640 nan 0.000 0.198 79 D C 2.381 178.659 176.300 -0.037 0.000 0.990 79 D CA 3.528 57.464 54.000 -0.108 0.000 0.839 79 D CB -0.399 40.344 40.800 -0.094 0.000 0.948 79 D HN 0.011 8.282 8.370 -0.164 0.000 0.460 80 L N -0.391 120.815 121.223 -0.030 0.000 2.072 80 L HA -0.248 nan 4.340 nan 0.000 0.205 80 L C 1.276 178.197 176.870 0.084 0.000 1.079 80 L CA 3.088 57.956 54.840 0.047 0.000 0.752 80 L CB -0.070 42.004 42.059 0.024 0.000 0.906 80 L HN -0.570 7.531 8.230 -0.062 0.092 0.436 81 E N -0.921 119.301 120.200 0.036 0.000 2.085 81 E HA -0.466 nan 4.350 nan 0.000 0.194 81 E C 2.666 179.356 176.600 0.151 0.000 0.994 81 E CA 3.655 60.119 56.400 0.106 0.000 0.801 81 E CB -0.377 29.420 29.700 0.161 0.000 0.743 81 E HN -0.176 8.169 8.360 -0.025 0.000 0.453 82 K N -0.805 119.654 120.400 0.099 0.000 2.057 82 K HA -0.280 nan 4.320 nan 0.000 0.206 82 K C 2.215 178.905 176.600 0.150 0.000 1.050 82 K CA 3.166 59.541 56.287 0.145 0.000 0.935 82 K CB 0.035 32.590 32.500 0.091 0.000 0.715 82 K HN -0.095 8.140 8.250 -0.025 0.000 0.439 83 Y N 0.911 121.221 120.300 0.016 0.000 2.224 83 Y HA -0.404 nan 4.550 nan 0.000 0.289 83 Y C 1.968 177.883 175.900 0.024 0.000 1.146 83 Y CA 3.522 61.630 58.100 0.014 0.000 1.182 83 Y CB 0.073 38.532 38.460 -0.002 0.000 0.983 83 Y HN -0.160 8.187 8.280 0.228 0.069 0.524 84 V N -0.697 119.258 119.914 0.069 0.000 2.332 84 V HA -0.565 nan 4.120 nan 0.000 0.248 84 V C 2.033 178.108 176.094 -0.032 0.000 1.055 84 V CA 4.700 66.996 62.300 -0.007 0.000 1.038 84 V CB -0.966 30.890 31.823 0.055 0.000 0.651 84 V HN 0.393 8.678 8.190 0.158 0.000 0.450 85 E N -1.013 119.199 120.200 0.020 0.000 2.072 85 E HA -0.345 nan 4.350 nan 0.000 0.190 85 E C 1.610 178.210 176.600 -0.000 0.000 0.982 85 E CA 2.817 59.233 56.400 0.026 0.000 0.803 85 E CB -0.358 29.377 29.700 0.059 0.000 0.755 85 E HN -0.633 7.762 8.360 0.060 0.000 0.453 86 D N -1.934 118.453 120.400 -0.022 0.000 2.144 86 D HA -0.217 nan 4.640 nan 0.000 0.200 86 D C 2.018 178.253 176.300 -0.109 0.000 0.978 86 D CA 3.399 57.376 54.000 -0.040 0.000 0.833 86 D CB 0.298 41.088 40.800 -0.017 0.000 0.961 86 D HN 0.037 8.408 8.370 0.001 0.000 0.470 87 T N -1.981 112.431 114.554 -0.238 0.000 2.985 87 T HA -0.182 nan 4.350 nan 0.000 0.266 87 T C 1.854 176.483 174.700 -0.117 0.000 1.076 87 T CA 3.406 65.359 62.100 -0.245 0.000 1.135 87 T CB -0.410 68.207 68.868 -0.419 0.000 0.890 87 T HN -0.005 8.049 8.240 -0.311 0.000 0.480 88 K N 2.592 122.961 120.400 -0.052 0.000 2.026 88 K HA -0.298 nan 4.320 nan 0.000 0.208 88 K C 1.817 178.497 176.600 0.133 0.000 1.048 88 K CA 3.354 59.671 56.287 0.050 0.000 0.929 88 K CB -0.161 32.401 32.500 0.103 0.000 0.713 88 K HN -0.326 7.803 8.250 -0.066 0.081 0.439 89 I N -0.375 120.257 120.570 0.103 0.000 2.179 89 I HA -0.593 nan 4.170 nan 0.000 0.242 89 I C 2.061 178.242 176.117 0.107 0.000 1.088 89 I CA 4.127 65.503 61.300 0.127 0.000 1.357 89 I CB -0.294 37.750 38.000 0.072 0.000 1.051 89 I HN 0.309 8.556 8.210 0.061 0.000 0.409 90 D N 0.216 120.641 120.400 0.042 0.000 2.144 90 D HA -0.263 nan 4.640 nan 0.000 0.199 90 D C 2.711 179.035 176.300 0.040 0.000 0.984 90 D CA 3.566 57.588 54.000 0.037 0.000 0.834 90 D CB -0.550 40.246 40.800 -0.007 0.000 0.955 90 D HN -0.426 7.950 8.370 0.010 0.000 0.465 91 L N -0.259 120.945 121.223 -0.031 0.000 2.017 91 L HA -0.393 nan 4.340 nan 0.000 0.208 91 L C 2.035 178.825 176.870 -0.133 0.000 1.073 91 L CA 3.240 58.004 54.840 -0.127 0.000 0.745 91 L CB -0.236 41.673 42.059 -0.250 0.000 0.894 91 L HN -0.587 7.618 8.230 -0.042 0.000 0.432 92 W N -1.802 119.519 121.300 0.035 0.000 2.374 92 W HA -0.439 nan 4.660 nan 0.000 0.288 92 W C 2.180 178.722 176.519 0.038 0.000 1.218 92 W CA 3.845 61.210 57.345 0.033 0.000 1.245 92 W CB -0.190 29.274 29.460 0.007 0.000 1.126 92 W HN 0.280 8.509 8.180 0.082 0.000 0.545 93 S N -0.151 115.692 115.700 0.238 0.000 2.406 93 S HA -0.333 nan 4.470 nan 0.000 0.228 93 S C 1.477 176.146 174.600 0.115 0.000 1.020 93 S CA 4.076 62.369 58.200 0.154 0.000 0.965 93 S CB -0.520 62.748 63.200 0.113 0.000 0.798 93 S HN 0.171 8.513 8.310 0.211 0.095 0.488 94 Y N 3.390 123.698 120.300 0.013 0.000 2.145 94 Y HA -0.474 nan 4.550 nan 0.000 0.286 94 Y C 0.968 176.862 175.900 -0.011 0.000 1.145 94 Y CA 3.857 61.948 58.100 -0.015 0.000 1.148 94 Y CB 0.119 38.547 38.460 -0.053 0.000 0.981 94 Y HN 0.089 8.500 8.280 0.217 0.000 0.507 95 N N -0.608 118.132 118.700 0.068 0.000 2.069 95 N HA -0.488 nan 4.740 nan 0.000 0.191 95 N C 2.353 177.861 175.510 -0.003 0.000 1.031 95 N CA 3.091 56.143 53.050 0.002 0.000 0.852 95 N CB -0.762 37.734 38.487 0.016 0.000 1.018 95 N HN -0.063 8.413 8.380 0.161 0.000 0.423 96 A N -0.349 122.515 122.820 0.073 0.000 1.898 96 A HA -0.223 nan 4.320 nan 0.000 0.216 96 A C 2.101 179.665 177.584 -0.033 0.000 1.181 96 A CA 3.183 55.250 52.037 0.051 0.000 0.620 96 A CB -0.705 18.343 19.000 0.079 0.000 0.819 96 A HN 0.210 8.445 8.150 0.142 0.000 0.442 97 E N -0.819 119.329 120.200 -0.086 0.000 2.077 97 E HA -0.251 nan 4.350 nan 0.000 0.193 97 E C 2.200 178.691 176.600 -0.181 0.000 0.989 97 E CA 2.326 58.653 56.400 -0.123 0.000 0.800 97 E CB -0.100 29.519 29.700 -0.136 0.000 0.746 97 E HN -0.439 7.877 8.360 -0.073 0.000 0.452 98 L N -0.394 120.641 121.223 -0.314 0.000 2.109 98 L HA -0.179 nan 4.340 nan 0.000 0.207 98 L C 1.513 178.304 176.870 -0.132 0.000 1.086 98 L CA 2.885 57.557 54.840 -0.280 0.000 0.760 98 L CB -0.178 41.635 42.059 -0.411 0.000 0.910 98 L HN -0.035 7.933 8.230 -0.436 0.000 0.437 99 L N -0.629 120.539 121.223 -0.091 0.000 2.017 99 L HA -0.319 nan 4.340 nan 0.000 0.208 99 L C 1.524 178.383 176.870 -0.018 0.000 1.073 99 L CA 3.671 58.492 54.840 -0.031 0.000 0.745 99 L CB -0.376 41.686 42.059 0.005 0.000 0.894 99 L HN -0.164 8.002 8.230 -0.107 0.000 0.432 100 V N -4.987 114.914 119.914 -0.021 0.000 2.548 100 V HA -0.295 nan 4.120 nan 0.000 0.249 100 V C 1.466 177.554 176.094 -0.009 0.000 1.055 100 V CA 3.059 65.355 62.300 -0.007 0.000 1.065 100 V CB -1.599 30.219 31.823 -0.007 0.000 0.681 100 V HN -0.219 7.952 8.190 -0.031 0.000 0.462 101 A N 1.079 123.881 122.820 -0.029 0.000 1.877 101 A HA -0.311 nan 4.320 nan 0.000 0.216 101 A C 1.804 179.387 177.584 -0.002 0.000 1.186 101 A CA 3.232 55.255 52.037 -0.022 0.000 0.620 101 A CB -0.699 18.275 19.000 -0.043 0.000 0.822 101 A HN -0.558 7.561 8.150 -0.050 0.000 0.443 102 L N -1.949 119.270 121.223 -0.006 0.000 1.994 102 L HA -0.499 nan 4.340 nan 0.000 0.208 102 L C 2.456 179.357 176.870 0.051 0.000 1.071 102 L CA 3.268 58.117 54.840 0.015 0.000 0.745 102 L CB -0.552 41.505 42.059 -0.003 0.000 0.892 102 L HN 0.035 8.250 8.230 -0.025 0.000 0.431 103 E N -1.160 119.068 120.200 0.045 0.000 2.070 103 E HA -0.450 nan 4.350 nan 0.000 0.197 103 E C 2.865 179.528 176.600 0.105 0.000 1.004 103 E CA 3.160 59.611 56.400 0.085 0.000 0.805 103 E CB -0.668 29.067 29.700 0.058 0.000 0.744 103 E HN 0.002 8.375 8.360 0.022 0.000 0.451 104 N N -0.667 118.067 118.700 0.058 0.000 2.188 104 N HA -0.271 nan 4.740 nan 0.000 0.184 104 N C 2.435 177.971 175.510 0.043 0.000 1.018 104 N CA 2.750 55.823 53.050 0.039 0.000 0.858 104 N CB -0.471 38.025 38.487 0.015 0.000 0.989 104 N HN 0.153 8.556 8.380 0.039 0.000 0.426 105 Q N 0.582 120.415 119.800 0.055 0.000 2.050 105 Q HA -0.310 nan 4.340 nan 0.000 0.202 105 Q C 2.007 178.063 176.000 0.094 0.000 0.980 105 Q CA 3.159 58.997 55.803 0.058 0.000 0.840 105 Q CB -0.171 28.601 28.738 0.057 0.000 0.898 105 Q HN -0.199 8.103 8.270 0.052 0.000 0.424 106 H N -0.952 118.137 119.070 0.032 0.000 2.389 106 H HA -0.245 nan 4.556 nan 0.000 0.299 106 H C 2.090 177.452 175.328 0.057 0.000 1.081 106 H CA 4.035 60.112 56.048 0.048 0.000 1.345 106 H CB 0.657 30.444 29.762 0.042 0.000 1.393 106 H HN 0.144 8.548 8.280 0.207 0.000 0.520 107 T N 2.494 117.021 114.554 -0.044 0.000 2.746 107 T HA -0.302 nan 4.350 nan 0.000 0.267 107 T C 2.296 176.957 174.700 -0.065 0.000 1.039 107 T CA 5.512 67.566 62.100 -0.077 0.000 1.142 107 T CB -0.534 68.344 68.868 0.018 0.000 0.866 107 T HN 0.158 8.371 8.240 0.081 0.076 0.444 108 I N 1.306 121.858 120.570 -0.030 0.000 2.252 108 I HA -0.574 nan 4.170 nan 0.000 0.245 108 I C 1.189 177.307 176.117 0.001 0.000 1.102 108 I CA 4.435 65.724 61.300 -0.019 0.000 1.385 108 I CB -0.235 37.757 38.000 -0.013 0.000 1.064 108 I HN 0.011 8.215 8.210 -0.010 0.000 0.414 109 D N 0.091 120.499 120.400 0.014 0.000 2.183 109 D HA -0.190 nan 4.640 nan 0.000 0.203 109 D C 2.523 178.854 176.300 0.052 0.000 0.969 109 D CA 3.381 57.447 54.000 0.109 0.000 0.842 109 D CB -0.199 40.703 40.800 0.170 0.000 0.957 109 D HN -0.429 7.946 8.370 0.008 0.000 0.484 110 L N -0.601 120.544 121.223 -0.130 0.000 2.017 110 L HA -0.336 nan 4.340 nan 0.000 0.208 110 L C 1.501 178.326 176.870 -0.075 0.000 1.073 110 L CA 3.509 58.244 54.840 -0.175 0.000 0.745 110 L CB 0.028 41.879 42.059 -0.346 0.000 0.894 110 L HN 0.339 8.432 8.230 -0.227 0.000 0.432 111 T N -3.034 111.525 114.554 0.008 0.000 2.867 111 T HA -0.354 nan 4.350 nan 0.000 0.268 111 T C 1.851 176.608 174.700 0.094 0.000 1.057 111 T CA 4.116 66.299 62.100 0.139 0.000 1.136 111 T CB -1.030 67.930 68.868 0.154 0.000 0.874 111 T HN -0.044 8.186 8.240 -0.016 0.000 0.466 112 D N 2.019 122.437 120.400 0.029 0.000 2.117 112 D HA -0.273 nan 4.640 nan 0.000 0.197 112 D C 1.670 177.902 176.300 -0.113 0.000 0.987 112 D CA 3.013 57.026 54.000 0.021 0.000 0.829 112 D CB -0.241 40.640 40.800 0.135 0.000 0.961 112 D HN -0.331 8.058 8.370 0.032 0.000 0.460 113 S N -0.280 115.220 115.700 -0.333 0.000 2.353 113 S HA -0.344 nan 4.470 nan 0.000 0.222 113 S C 2.213 176.552 174.600 -0.436 0.000 1.035 113 S CA 3.752 61.484 58.200 -0.779 0.000 1.025 113 S CB -0.029 62.678 63.200 -0.822 0.000 0.902 113 S HN -0.029 8.165 8.310 -0.194 0.000 0.440 114 E N 0.705 120.716 120.200 -0.315 0.000 2.118 114 E HA -0.372 nan 4.350 nan 0.000 0.195 114 E C 2.369 178.643 176.600 -0.543 0.000 0.992 114 E CA 2.517 58.677 56.400 -0.400 0.000 0.804 114 E CB -0.535 28.898 29.700 -0.444 0.000 0.741 114 E HN -0.390 7.831 8.360 -0.231 0.000 0.458 115 M N 0.071 119.416 119.600 -0.426 0.000 2.067 115 M HA -0.369 nan 4.480 nan 0.000 0.260 115 M C 1.705 177.939 176.300 -0.110 0.000 1.069 115 M CA 2.952 58.089 55.300 -0.272 0.000 1.117 115 M CB -0.114 32.455 32.600 -0.051 0.000 1.334 115 M HN -0.248 7.896 8.290 -0.243 0.000 0.407 116 N N -1.243 117.414 118.700 -0.072 0.000 2.188 116 N HA -0.350 nan 4.740 nan 0.000 0.184 116 N C 1.949 177.521 175.510 0.103 0.000 1.018 116 N CA 3.608 56.721 53.050 0.105 0.000 0.858 116 N CB 0.081 38.628 38.487 0.100 0.000 0.989 116 N HN -0.187 8.108 8.380 -0.141 0.000 0.426 117 K N 0.010 120.373 120.400 -0.061 0.000 2.057 117 K HA -0.357 nan 4.320 nan 0.000 0.206 117 K C 2.405 179.000 176.600 -0.007 0.000 1.050 117 K CA 3.385 59.644 56.287 -0.047 0.000 0.935 117 K CB -0.142 32.282 32.500 -0.127 0.000 0.715 117 K HN 0.067 8.108 8.250 -0.171 0.106 0.439 118 L N -0.103 121.087 121.223 -0.056 0.000 2.093 118 L HA -0.294 nan 4.340 nan 0.000 0.208 118 L C 1.217 178.138 176.870 0.084 0.000 1.085 118 L CA 2.836 57.655 54.840 -0.034 0.000 0.755 118 L CB -0.462 41.511 42.059 -0.145 0.000 0.904 118 L HN -0.242 7.900 8.230 -0.146 0.000 0.435 119 F N 0.527 120.510 119.950 0.056 0.000 2.075 119 F HA -0.483 nan 4.527 nan 0.000 0.297 119 F C 1.337 177.268 175.800 0.218 0.000 1.113 119 F CA 4.242 62.359 58.000 0.194 0.000 1.218 119 F CB 0.167 39.322 39.000 0.258 0.000 0.984 119 F HN -0.023 8.368 8.300 0.270 0.071 0.472 120 E N -1.598 118.761 120.200 0.265 0.000 2.118 120 E HA -0.463 nan 4.350 nan 0.000 0.195 120 E C 2.453 179.060 176.600 0.012 0.000 0.992 120 E CA 3.403 59.888 56.400 0.142 0.000 0.804 120 E CB -0.727 29.065 29.700 0.153 0.000 0.741 120 E HN 0.137 8.721 8.360 0.374 0.000 0.458 121 K N -0.160 120.243 120.400 0.004 0.000 2.025 121 K HA -0.273 nan 4.320 nan 0.000 0.207 121 K C 2.479 179.032 176.600 -0.078 0.000 1.049 121 K CA 3.368 59.642 56.287 -0.022 0.000 0.933 121 K CB -0.071 32.428 32.500 -0.001 0.000 0.714 121 K HN -0.028 8.225 8.250 0.036 0.018 0.438 122 T N 2.238 116.729 114.554 -0.105 0.000 2.746 122 T HA -0.257 nan 4.350 nan 0.000 0.267 122 T C 1.852 176.250 174.700 -0.504 0.000 1.039 122 T CA 4.514 66.472 62.100 -0.237 0.000 1.142 122 T CB -0.741 68.064 68.868 -0.105 0.000 0.866 122 T HN -0.269 7.943 8.240 -0.047 0.000 0.444 123 R N 1.525 121.749 120.500 -0.459 0.000 2.097 123 R HA -0.458 nan 4.340 nan 0.000 0.236 123 R C 1.986 178.139 176.300 -0.246 0.000 1.135 123 R CA 3.679 59.547 56.100 -0.387 0.000 0.934 123 R CB -0.075 30.194 30.300 -0.051 0.000 0.846 123 R HN -0.049 8.029 8.270 -0.319 0.000 0.431 124 R N -3.332 117.084 120.500 -0.139 0.000 2.127 124 R HA -0.385 nan 4.340 nan 0.000 0.238 124 R C 1.568 177.801 176.300 -0.112 0.000 1.134 124 R CA 2.918 58.962 56.100 -0.094 0.000 0.975 124 R CB -0.283 29.985 30.300 -0.054 0.000 0.865 124 R HN -0.243 7.957 8.270 -0.115 0.000 0.447 125 Q N -2.083 117.634 119.800 -0.138 0.000 2.096 125 Q HA -0.200 nan 4.340 nan 0.000 0.197 125 Q C 1.576 177.532 176.000 -0.072 0.000 0.964 125 Q CA 2.353 58.107 55.803 -0.082 0.000 0.838 125 Q CB 0.255 28.937 28.738 -0.093 0.000 0.906 125 Q HN -0.752 7.306 8.270 -0.173 0.108 0.444 126 L N -3.462 117.601 121.223 -0.268 0.000 2.456 126 L HA -0.245 nan 4.340 nan 0.000 0.224 126 L C 0.704 177.565 176.870 -0.015 0.000 1.148 126 L CA 1.259 55.947 54.840 -0.253 0.000 0.825 126 L CB -0.211 41.546 42.059 -0.503 0.000 0.937 126 L HN -0.388 7.612 8.230 -0.383 0.000 0.450 127 R N -3.181 117.281 120.500 -0.063 0.000 3.772 127 R HA -0.540 nan 4.340 nan 0.000 0.480 127 R C 1.501 177.826 176.300 0.041 0.000 0.241 127 R CA 2.447 58.518 56.100 -0.047 0.000 1.508 127 R CB -1.555 28.638 30.300 -0.178 0.000 0.956 127 R HN -0.657 7.494 8.270 -0.119 0.047 0.583 128 E N 0.615 120.882 120.200 0.111 0.000 2.494 128 E HA 0.027 nan 4.350 nan 0.000 0.193 128 E C 0.896 177.559 176.600 0.105 0.000 1.074 128 E CA 0.579 57.047 56.400 0.113 0.000 0.867 128 E CB -0.461 29.325 29.700 0.144 0.000 0.924 128 E HN 0.425 8.880 8.360 0.158 0.000 0.502 129 N N -1.438 117.360 118.700 0.164 0.000 2.236 129 N HA 0.101 nan 4.740 nan 0.000 0.196 129 N C -1.639 174.000 175.510 0.215 0.000 1.114 129 N CA -0.094 53.091 53.050 0.226 0.000 0.859 129 N CB 0.955 39.670 38.487 0.382 0.000 0.982 129 N HN -0.064 8.323 8.380 0.163 0.091 0.493 130 A N -2.323 120.591 122.820 0.156 0.000 2.566 130 A HA 0.577 nan 4.320 nan 0.000 0.292 130 A C -2.010 175.735 177.584 0.268 0.000 1.112 130 A CA -0.884 51.267 52.037 0.189 0.000 0.707 130 A CB 2.969 21.974 19.000 0.008 0.000 1.302 130 A HN -0.893 7.275 8.150 0.112 0.050 0.409 131 E N -1.650 118.753 120.200 0.339 0.000 2.317 131 E HA 0.186 nan 4.350 nan 0.000 0.270 131 E C -1.979 174.788 176.600 0.278 0.000 0.885 131 E CA -1.754 54.831 56.400 0.309 0.000 0.760 131 E CB 4.209 34.118 29.700 0.349 0.000 1.227 131 E HN 0.209 8.738 8.360 0.282 0.000 0.434 132 E N 4.718 125.041 120.200 0.205 0.000 2.223 132 E HA 0.042 nan 4.350 nan 0.000 0.282 132 E C -0.197 176.410 176.600 0.011 0.000 1.046 132 E CA 0.228 56.655 56.400 0.045 0.000 0.857 132 E CB 0.439 30.164 29.700 0.042 0.000 1.055 132 E HN 0.308 8.786 8.360 0.197 0.000 0.409 133 M N 6.365 125.947 119.600 -0.030 0.000 2.659 133 M HA -0.098 nan 4.480 nan 0.000 0.243 133 M C 0.642 176.922 176.300 -0.034 0.000 1.111 133 M CA 0.996 56.289 55.300 -0.011 0.000 1.070 133 M CB 0.355 32.952 32.600 -0.005 0.000 1.525 133 M HN 0.736 8.978 8.290 -0.080 0.000 0.517 134 G N -2.131 106.615 108.800 -0.089 0.000 2.159 134 G HA2 -0.411 nan 3.960 nan 0.000 0.256 134 G HA3 -0.411 nan 3.960 nan 0.000 0.256 134 G C -0.435 174.411 174.900 -0.089 0.000 0.977 134 G CA 0.531 45.552 45.100 -0.132 0.000 0.652 134 G HN 0.426 8.660 8.290 -0.116 -0.013 0.531 135 N N -0.679 118.002 118.700 -0.032 0.000 2.351 135 N HA 0.071 nan 4.740 nan 0.000 0.254 135 N C 0.667 176.238 175.510 0.101 0.000 1.241 135 N CA -2.314 50.768 53.050 0.053 0.000 0.883 135 N CB -0.237 38.275 38.487 0.042 0.000 1.202 135 N HN -0.434 7.855 8.380 -0.046 0.064 0.512 136 G N -0.785 108.059 108.800 0.073 0.000 2.159 136 G HA2 -0.393 nan 3.960 nan 0.000 0.256 136 G HA3 -0.393 nan 3.960 nan 0.000 0.256 136 G C -0.491 174.527 174.900 0.197 0.000 0.977 136 G CA 0.867 46.068 45.100 0.167 0.000 0.652 136 G HN -0.332 7.834 8.290 -0.101 0.064 0.531 137 C N 1.098 120.429 119.300 0.052 0.000 2.382 137 C HA 0.340 nan 4.460 nan 0.000 0.327 137 C C -1.174 173.738 174.990 -0.130 0.000 1.250 137 C CA -0.666 58.378 59.018 0.045 0.000 1.707 137 C CB 0.837 28.628 27.740 0.084 0.000 2.272 137 C HN -0.414 8.030 8.230 0.016 -0.204 0.506 138 F N 1.571 121.591 119.950 0.116 0.000 2.404 138 F HA 0.330 nan 4.527 nan 0.000 0.339 138 F C -0.913 174.859 175.800 -0.048 0.000 1.105 138 F CA -0.810 57.205 58.000 0.026 0.000 1.087 138 F CB 1.726 40.699 39.000 -0.045 0.000 1.143 138 F HN 0.289 8.767 8.300 0.296 0.000 0.491 139 K N 4.164 124.607 120.400 0.072 0.000 2.263 139 K HA 0.217 nan 4.320 nan 0.000 0.282 139 K C -1.239 175.204 176.600 -0.262 0.000 1.089 139 K CA -1.149 55.037 56.287 -0.167 0.000 0.907 139 K CB 0.215 32.536 32.500 -0.298 0.000 1.148 139 K HN 0.761 9.086 8.250 0.125 0.000 0.470 140 I N 7.646 128.057 120.570 -0.265 0.000 2.322 140 I HA -0.013 nan 4.170 nan 0.000 0.292 140 I C 0.364 176.269 176.117 -0.354 0.000 1.060 140 I CA -0.162 60.959 61.300 -0.297 0.000 1.309 140 I CB 0.085 37.848 38.000 -0.395 0.000 1.415 140 I HN 0.504 8.580 8.210 -0.223 0.000 0.492 141 Y N 9.946 130.172 120.300 -0.122 0.000 3.007 141 Y HA -0.169 nan 4.550 nan 0.000 0.390 141 Y C -1.900 174.014 175.900 0.024 0.000 1.065 141 Y CA -0.125 57.942 58.100 -0.055 0.000 1.845 141 Y CB -2.053 36.382 38.460 -0.040 0.000 1.828 141 Y HN 0.243 8.612 8.280 0.149 0.000 0.458 142 H N -6.689 112.419 119.070 0.062 0.000 3.003 142 H HA 0.227 nan 4.556 nan 0.000 0.327 142 H C -2.072 173.261 175.328 0.009 0.000 1.353 142 H CA -2.000 54.084 56.048 0.060 0.000 1.142 142 H CB 2.063 31.877 29.762 0.086 0.000 1.864 142 H HN -0.576 7.458 8.280 -0.280 0.078 0.529 143 K N 0.535 121.086 120.400 0.251 0.000 2.412 143 K HA -0.066 nan 4.320 nan 0.000 0.284 143 K C -1.002 175.698 176.600 0.167 0.000 1.046 143 K CA 0.219 56.591 56.287 0.142 0.000 0.999 143 K CB 0.312 32.898 32.500 0.143 0.000 0.941 143 K HN -0.014 8.858 8.250 0.312 -0.436 0.474 144 c N 7.247 125.841 118.600 -0.008 0.000 2.455 144 c HA 0.287 nan 4.570 nan 0.000 0.321 144 c C -1.246 172.830 174.090 -0.024 0.000 1.102 144 c CA -2.079 54.228 56.329 -0.037 0.000 1.413 144 c CB 1.168 43.533 42.510 -0.242 0.000 1.952 144 c HN 0.414 8.612 8.230 -0.054 0.000 0.428 145 D N 7.418 127.834 120.400 0.027 0.000 2.414 145 D HA -0.023 nan 4.640 nan 0.000 0.259 145 D C 0.716 177.003 176.300 -0.021 0.000 1.269 145 D CA -0.918 53.093 54.000 0.018 0.000 1.028 145 D CB 1.082 41.908 40.800 0.042 0.000 1.093 145 D HN 0.095 8.509 8.370 0.072 0.000 0.545 146 N N -0.560 118.136 118.700 -0.007 0.000 2.192 146 N HA -0.408 nan 4.740 nan 0.000 0.188 146 N C 2.061 177.539 175.510 -0.054 0.000 1.013 146 N CA 3.238 56.267 53.050 -0.035 0.000 0.863 146 N CB -0.299 38.200 38.487 0.020 0.000 0.990 146 N HN 0.268 8.994 8.380 0.020 -0.335 0.430 147 A N -0.583 122.230 122.820 -0.012 0.000 2.016 147 A HA -0.019 nan 4.320 nan 0.000 0.217 147 A C 1.883 179.472 177.584 0.009 0.000 1.162 147 A CA 2.533 54.569 52.037 -0.002 0.000 0.662 147 A CB -0.767 18.246 19.000 0.021 0.000 0.812 147 A HN -0.300 8.015 8.150 0.007 -0.161 0.450 148 c N -0.300 118.316 118.600 0.026 0.000 2.453 148 c HA -0.241 nan 4.570 nan 0.000 0.277 148 c C 2.192 176.258 174.090 -0.040 0.000 1.262 148 c CA 3.351 59.720 56.329 0.067 0.000 1.718 148 c CB -1.294 41.261 42.510 0.076 0.000 2.031 148 c HN -0.432 7.984 8.230 0.029 -0.168 0.480 149 I N 1.022 121.484 120.570 -0.179 0.000 2.208 149 I HA -0.488 nan 4.170 nan 0.000 0.245 149 I C 2.105 178.051 176.117 -0.286 0.000 1.097 149 I CA 2.656 63.752 61.300 -0.340 0.000 1.363 149 I CB -1.747 35.847 38.000 -0.676 0.000 1.051 149 I HN 0.413 8.520 8.210 -0.172 0.000 0.413 150 E N -0.458 119.630 120.200 -0.187 0.000 2.110 150 E HA -0.323 nan 4.350 nan 0.000 0.193 150 E C 2.649 179.192 176.600 -0.095 0.000 0.988 150 E CA 2.951 59.273 56.400 -0.131 0.000 0.804 150 E CB -0.534 29.129 29.700 -0.062 0.000 0.745 150 E HN -0.083 8.182 8.360 -0.158 0.000 0.458 151 S N -0.212 115.468 115.700 -0.033 0.000 2.402 151 S HA -0.234 nan 4.470 nan 0.000 0.229 151 S C 2.325 176.936 174.600 0.017 0.000 1.021 151 S CA 3.775 61.991 58.200 0.028 0.000 0.974 151 S CB -0.530 62.737 63.200 0.111 0.000 0.800 151 S HN -0.123 8.177 8.310 -0.017 0.000 0.484 152 I N 2.990 123.517 120.570 -0.072 0.000 2.202 152 I HA -0.456 nan 4.170 nan 0.000 0.242 152 I C 2.616 178.576 176.117 -0.260 0.000 1.091 152 I CA 3.608 64.786 61.300 -0.204 0.000 1.368 152 I CB -0.335 37.420 38.000 -0.409 0.000 1.058 152 I HN -0.448 7.706 8.210 -0.094 0.000 0.410 153 R N -0.421 119.830 120.500 -0.415 0.000 2.080 153 R HA -0.392 nan 4.340 nan 0.000 0.236 153 R C 1.549 177.769 176.300 -0.133 0.000 1.137 153 R CA 3.414 59.220 56.100 -0.489 0.000 0.943 153 R CB -0.169 29.822 30.300 -0.516 0.000 0.846 153 R HN -0.149 7.880 8.270 -0.401 0.000 0.431 154 N N -4.253 114.400 118.700 -0.079 0.000 2.449 154 N HA -0.074 nan 4.740 nan 0.000 0.191 154 N C 0.307 175.821 175.510 0.007 0.000 1.161 154 N CA -0.512 52.532 53.050 -0.010 0.000 0.863 154 N CB -0.240 38.245 38.487 -0.004 0.000 0.980 154 N HN -0.212 8.106 8.380 -0.103 0.000 0.458 155 G N -2.354 106.447 108.800 0.002 0.000 2.147 155 G HA2 -0.351 nan 3.960 nan 0.000 0.244 155 G HA3 -0.351 nan 3.960 nan 0.000 0.244 155 G C 0.186 175.113 174.900 0.045 0.000 1.005 155 G CA 0.534 45.649 45.100 0.025 0.000 0.713 155 G HN -0.258 7.820 8.290 -0.031 0.194 0.515 156 T N -4.817 109.771 114.554 0.056 0.000 3.092 156 T HA 0.069 nan 4.350 nan 0.000 0.258 156 T C -0.050 174.711 174.700 0.102 0.000 1.031 156 T CA -1.504 60.632 62.100 0.060 0.000 0.925 156 T CB 0.615 69.503 68.868 0.034 0.000 1.036 156 T HN -0.252 8.162 8.240 0.046 -0.146 0.544 157 Y N 3.788 124.092 120.300 0.007 0.000 2.721 157 Y HA -0.246 nan 4.550 nan 0.000 0.329 157 Y C -1.067 174.886 175.900 0.088 0.000 1.211 157 Y CA 0.755 58.882 58.100 0.046 0.000 1.512 157 Y CB 0.719 39.182 38.460 0.005 0.000 1.249 157 Y HN -0.751 7.600 8.280 0.212 0.057 0.549 158 D N 7.672 127.878 120.400 -0.324 0.000 2.373 158 D HA 0.076 nan 4.640 nan 0.000 0.227 158 D C -0.005 176.024 176.300 -0.451 0.000 1.091 158 D CA -1.712 52.135 54.000 -0.254 0.000 0.840 158 D CB 0.975 41.647 40.800 -0.213 0.000 1.060 158 D HN 0.023 8.209 8.370 -0.306 0.000 0.502 159 H N 3.101 122.025 119.070 -0.242 0.000 2.423 159 H HA -0.174 nan 4.556 nan 0.000 0.297 159 H C 1.807 177.111 175.328 -0.041 0.000 1.075 159 H CA 2.224 58.248 56.048 -0.041 0.000 1.342 159 H CB 0.179 30.047 29.762 0.177 0.000 1.395 159 H HN 0.445 8.887 8.280 0.269 0.000 0.530 160 D N 0.570 120.433 120.400 -0.896 0.000 2.117 160 D HA -0.243 nan 4.640 nan 0.000 0.197 160 D C 2.729 178.780 176.300 -0.415 0.000 0.987 160 D CA 3.527 57.126 54.000 -0.668 0.000 0.829 160 D CB -0.178 40.334 40.800 -0.480 0.000 0.961 160 D HN 0.037 8.229 8.370 -0.720 -0.253 0.460 161 V N -1.784 117.850 119.914 -0.466 0.000 2.439 161 V HA -0.240 nan 4.120 nan 0.000 0.253 161 V C 1.072 176.730 176.094 -0.727 0.000 1.074 161 V CA 2.638 64.552 62.300 -0.643 0.000 1.076 161 V CB -0.325 30.936 31.823 -0.935 0.000 0.664 161 V HN -0.312 7.762 8.190 -0.444 -0.151 0.461 162 Y N -7.450 112.627 120.300 -0.371 0.000 2.557 162 Y HA 0.307 nan 4.550 nan 0.000 0.247 162 Y C 0.212 175.986 175.900 -0.209 0.000 1.164 162 Y CA -1.776 56.092 58.100 -0.387 0.000 1.218 162 Y CB -0.029 37.898 38.460 -0.889 0.000 1.210 162 Y HN -0.626 7.390 8.280 -0.213 0.136 0.529 163 R N 2.137 122.610 120.500 -0.043 0.000 2.080 163 R HA -0.502 nan 4.340 nan 0.000 0.236 163 R C 1.189 177.509 176.300 0.033 0.000 1.137 163 R CA 5.019 61.129 56.100 0.016 0.000 0.943 163 R CB -0.315 29.956 30.300 -0.048 0.000 0.846 163 R HN -0.347 7.706 8.270 -0.151 0.127 0.431 164 D N -2.202 118.199 120.400 0.001 0.000 2.144 164 D HA -0.269 nan 4.640 nan 0.000 0.200 164 D C 2.370 178.693 176.300 0.039 0.000 0.978 164 D CA 4.485 58.496 54.000 0.018 0.000 0.833 164 D CB -0.834 39.964 40.800 -0.003 0.000 0.961 164 D HN 0.366 8.713 8.370 -0.038 0.000 0.470 165 E N 0.460 120.688 120.200 0.046 0.000 2.058 165 E HA -0.356 nan 4.350 nan 0.000 0.194 165 E C 1.570 178.241 176.600 0.119 0.000 0.997 165 E CA 2.688 59.139 56.400 0.085 0.000 0.801 165 E CB -0.077 29.691 29.700 0.114 0.000 0.746 165 E HN -0.491 7.883 8.360 0.023 0.000 0.450 166 A N -0.135 122.776 122.820 0.152 0.000 1.858 166 A HA -0.254 nan 4.320 nan 0.000 0.216 166 A C 2.272 179.867 177.584 0.020 0.000 1.190 166 A CA 3.212 55.350 52.037 0.169 0.000 0.617 166 A CB -0.685 18.456 19.000 0.235 0.000 0.827 166 A HN 0.045 8.282 8.150 0.145 0.000 0.443 167 L N -2.504 118.723 121.223 0.006 0.000 2.127 167 L HA -0.523 nan 4.340 nan 0.000 0.211 167 L C 2.281 179.142 176.870 -0.016 0.000 1.089 167 L CA 3.009 57.825 54.840 -0.039 0.000 0.757 167 L CB -0.715 41.389 42.059 0.075 0.000 0.899 167 L HN 0.393 8.653 8.230 0.051 0.000 0.434 168 N N -0.676 118.040 118.700 0.025 0.000 2.039 168 N HA -0.356 nan 4.740 nan 0.000 0.193 168 N C 2.050 177.570 175.510 0.016 0.000 1.044 168 N CA 3.617 56.692 53.050 0.040 0.000 0.847 168 N CB -0.062 38.454 38.487 0.048 0.000 1.030 168 N HN -0.010 8.394 8.380 0.040 0.000 0.422 169 N N -1.082 117.629 118.700 0.018 0.000 2.149 169 N HA -0.352 nan 4.740 nan 0.000 0.188 169 N C 1.207 176.667 175.510 -0.084 0.000 1.019 169 N CA 2.980 56.054 53.050 0.040 0.000 0.857 169 N CB 0.123 38.697 38.487 0.144 0.000 0.997 169 N HN -0.364 8.040 8.380 0.040 0.000 0.426 170 R N -2.632 117.663 120.500 -0.341 0.000 2.066 170 R HA -0.119 nan 4.340 nan 0.000 0.224 170 R C 1.246 177.211 176.300 -0.559 0.000 1.122 170 R CA 2.457 58.046 56.100 -0.853 0.000 0.974 170 R CB 0.713 30.301 30.300 -1.186 0.000 0.871 170 R HN -0.201 7.887 8.270 -0.260 0.026 0.435 171 F N -2.621 117.239 119.950 -0.149 0.000 2.293 171 F HA 0.096 nan 4.527 nan 0.000 0.272 171 F C 1.598 177.371 175.800 -0.046 0.000 1.053 171 F CA 0.721 58.668 58.000 -0.088 0.000 1.152 171 F CB -0.312 38.653 39.000 -0.059 0.000 1.119 171 F HN -0.326 7.847 8.300 -0.212 0.000 0.564 172 Q N -1.415 118.498 119.800 0.189 0.000 2.028 172 Q HA -0.450 nan 4.340 nan 0.000 0.215 172 Q C 2.333 178.379 176.000 0.077 0.000 1.041 172 Q CA 2.777 58.644 55.803 0.107 0.000 0.897 172 Q CB -0.011 28.774 28.738 0.078 0.000 1.017 172 Q HN -0.338 8.052 8.270 0.201 0.000 0.418 173 I N -3.438 117.170 120.570 0.063 0.000 4.792 173 I HA -0.453 nan 4.170 nan 0.000 0.050 173 I C 0.679 176.824 176.117 0.047 0.000 0.633 173 I CA 2.610 63.942 61.300 0.054 0.000 0.487 173 I CB -0.771 37.263 38.000 0.058 0.000 0.488 173 I HN -0.121 8.124 8.210 0.059 0.000 0.159 174 K N -1.766 118.661 120.400 0.046 0.000 2.929 174 K HA 0.213 nan 4.320 nan 0.000 0.155 174 K C -0.374 176.245 176.600 0.032 0.000 1.096 174 K CA -0.118 56.190 56.287 0.036 0.000 1.123 174 K CB 1.023 33.542 32.500 0.032 0.000 0.757 174 K HN 0.210 8.491 8.250 0.053 0.000 0.405 175 G N 0.000 108.822 108.800 0.036 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 45.116 45.100 0.027 0.000 0.502 175 G HN 0.000 8.317 8.290 0.045 0.000 0.925