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 1hgi_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 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 2 L N 0.302 121.482 121.223 -0.071 0.000 2.191 2 L HA -0.160 nan 4.340 nan 0.000 0.212 2 L C 1.065 177.596 176.870 -0.565 0.000 1.103 2 L CA 2.380 57.004 54.840 -0.361 0.000 0.769 2 L CB 0.517 42.221 42.059 -0.593 0.000 0.908 2 L HN -0.081 8.495 8.230 0.015 -0.338 0.438 3 F N -3.292 116.670 119.950 0.020 0.000 2.714 3 F HA 0.089 nan 4.527 nan 0.000 0.294 3 F C 0.779 176.614 175.800 0.057 0.000 1.120 3 F CA 0.113 58.138 58.000 0.043 0.000 1.398 3 F CB 0.555 39.583 39.000 0.046 0.000 1.120 3 F HN -0.356 8.328 8.300 0.251 -0.233 0.589 4 G N -2.272 106.600 108.800 0.121 0.000 2.221 4 G HA2 -0.460 nan 3.960 nan 0.000 0.265 4 G HA3 -0.460 nan 3.960 nan 0.000 0.265 4 G C -0.975 173.919 174.900 -0.010 0.000 1.041 4 G CA 0.145 45.285 45.100 0.066 0.000 0.807 4 G HN -0.145 8.502 8.290 0.114 -0.288 0.502 5 A N 0.652 123.367 122.820 -0.175 0.000 1.941 5 A HA 0.321 nan 4.320 nan 0.000 0.214 5 A C -0.270 176.968 177.584 -0.577 0.000 1.368 5 A CA 0.559 52.122 52.037 -0.790 0.000 0.651 5 A CB 1.264 19.916 19.000 -0.580 0.000 1.064 5 A HN 0.213 8.693 8.150 -0.025 -0.345 0.492 6 I N -0.290 120.100 120.570 -0.300 0.000 2.683 6 I HA -0.420 nan 4.170 nan 0.000 0.286 6 I C -0.232 175.777 176.117 -0.181 0.000 1.175 6 I CA 1.740 62.906 61.300 -0.223 0.000 1.429 6 I CB 0.018 37.943 38.000 -0.125 0.000 1.371 6 I HN -0.687 7.652 8.210 -0.197 -0.246 0.569 7 A N 4.537 127.250 122.820 -0.179 0.000 2.783 7 A HA -0.322 nan 4.320 nan 0.000 0.292 7 A C -1.182 176.333 177.584 -0.116 0.000 1.495 7 A CA 0.931 52.891 52.037 -0.129 0.000 0.787 7 A CB -1.275 17.668 19.000 -0.094 0.000 1.017 7 A HN 0.512 8.537 8.150 -0.209 0.000 0.516 8 G N -2.312 106.389 108.800 -0.166 0.000 3.420 8 G HA2 0.212 nan 3.960 nan 0.000 0.183 8 G HA3 0.212 nan 3.960 nan 0.000 0.183 8 G C -0.457 174.375 174.900 -0.113 0.000 1.315 8 G CA -0.233 44.797 45.100 -0.117 0.000 0.958 8 G HN -0.408 7.741 8.290 -0.233 0.001 0.745 9 F N -0.334 119.544 119.950 -0.120 0.000 2.604 9 F HA 0.064 nan 4.527 nan 0.000 0.298 9 F C -0.083 175.617 175.800 -0.167 0.000 1.131 9 F CA 0.765 58.673 58.000 -0.153 0.000 1.457 9 F CB 0.550 39.419 39.000 -0.218 0.000 1.095 9 F HN -0.058 8.042 8.300 -0.169 0.098 0.574 10 I N 1.085 121.367 120.570 -0.480 0.000 2.297 10 I HA -0.045 nan 4.170 nan 0.000 0.291 10 I C 0.442 176.424 176.117 -0.224 0.000 1.033 10 I CA -0.424 60.666 61.300 -0.349 0.000 1.253 10 I CB 0.529 38.211 38.000 -0.529 0.000 1.396 10 I HN -0.269 7.485 8.210 -0.675 0.051 0.476 11 E N 8.138 128.267 120.200 -0.120 0.000 2.085 11 E HA -0.310 nan 4.350 nan 0.000 0.194 11 E C -0.797 175.748 176.600 -0.092 0.000 0.994 11 E CA 2.436 58.788 56.400 -0.080 0.000 0.801 11 E CB 0.246 29.929 29.700 -0.028 0.000 0.743 11 E HN 0.777 9.088 8.360 -0.081 0.000 0.453 12 N N -4.127 114.507 118.700 -0.110 0.000 3.046 12 N HA -0.011 nan 4.740 nan 0.000 0.243 12 N C -1.141 174.257 175.510 -0.187 0.000 1.452 12 N CA -0.548 52.436 53.050 -0.111 0.000 0.882 12 N CB 1.215 39.679 38.487 -0.038 0.000 1.425 12 N HN -0.495 7.812 8.380 -0.121 0.000 0.517 13 G N -2.049 106.644 108.800 -0.179 0.000 2.616 13 G HA2 0.085 nan 3.960 nan 0.000 0.268 13 G HA3 0.085 nan 3.960 nan 0.000 0.268 13 G C -0.833 174.035 174.900 -0.053 0.000 1.213 13 G CA -0.739 44.214 45.100 -0.245 0.000 0.926 13 G HN -0.020 8.188 8.290 -0.138 0.000 0.523 14 W N -0.613 120.650 121.300 -0.062 0.000 2.296 14 W HA 0.248 nan 4.660 nan 0.000 0.316 14 W C 0.937 177.426 176.519 -0.050 0.000 1.022 14 W CA -2.927 54.392 57.345 -0.044 0.000 1.324 14 W CB -0.728 28.717 29.460 -0.025 0.000 1.227 14 W HN 0.084 8.207 8.180 -0.094 0.000 0.409 15 E N 5.161 125.455 120.200 0.157 0.000 2.265 15 E HA -0.271 nan 4.350 nan 0.000 0.196 15 E C 1.284 177.925 176.600 0.068 0.000 0.996 15 E CA 2.201 58.642 56.400 0.068 0.000 0.832 15 E CB -0.313 29.406 29.700 0.032 0.000 0.756 15 E HN 0.634 9.086 8.360 0.153 0.000 0.491 16 G N -1.054 107.795 108.800 0.083 0.000 2.443 16 G HA2 -0.165 nan 3.960 nan 0.000 0.219 16 G HA3 -0.165 nan 3.960 nan 0.000 0.219 16 G C -0.980 173.960 174.900 0.068 0.000 1.131 16 G CA -0.426 44.697 45.100 0.038 0.000 0.775 16 G HN -0.050 8.271 8.290 0.108 0.033 0.547 17 M N 1.897 121.588 119.600 0.151 0.000 2.220 17 M HA -0.112 nan 4.480 nan 0.000 0.343 17 M C -0.483 175.883 176.300 0.110 0.000 1.470 17 M CA 0.705 56.106 55.300 0.168 0.000 1.161 17 M CB 0.234 33.018 32.600 0.307 0.000 1.737 17 M HN -0.577 7.683 8.290 0.199 0.149 0.464 18 I N 2.141 122.764 120.570 0.088 0.000 4.181 18 I HA 0.131 nan 4.170 nan 0.000 0.331 18 I C 0.297 176.466 176.117 0.087 0.000 1.312 18 I CA 0.670 62.013 61.300 0.071 0.000 1.146 18 I CB 0.239 38.268 38.000 0.048 0.000 1.074 18 I HN 0.341 8.602 8.210 0.085 0.000 0.402 19 D N -0.299 120.161 120.400 0.100 0.000 2.328 19 D HA 0.090 nan 4.640 nan 0.000 0.221 19 D C 0.321 176.695 176.300 0.124 0.000 1.072 19 D CA -0.140 53.920 54.000 0.100 0.000 0.850 19 D CB 0.192 41.046 40.800 0.090 0.000 0.922 19 D HN -0.011 8.423 8.370 0.108 0.000 0.516 20 G N -3.109 105.787 108.800 0.161 0.000 2.338 20 G HA2 -0.110 nan 3.960 nan 0.000 0.295 20 G HA3 -0.110 nan 3.960 nan 0.000 0.295 20 G C -2.141 172.916 174.900 0.261 0.000 1.461 20 G CA -0.299 44.916 45.100 0.192 0.000 0.817 20 G HN -0.471 7.864 8.290 0.160 0.050 0.556 21 W N -0.126 121.104 121.300 -0.117 0.000 2.523 21 W HA 0.027 nan 4.660 nan 0.000 0.278 21 W C -0.168 176.027 176.519 -0.541 0.000 1.236 21 W CA -0.532 56.594 57.345 -0.366 0.000 1.306 21 W CB 0.917 30.033 29.460 -0.574 0.000 1.101 21 W HN -0.184 8.128 8.180 0.221 0.000 0.577 22 Y N -6.282 114.117 120.300 0.165 0.000 2.570 22 Y HA 0.252 nan 4.550 nan 0.000 0.345 22 Y C -1.281 174.626 175.900 0.011 0.000 1.014 22 Y CA -1.109 56.998 58.100 0.012 0.000 1.063 22 Y CB 2.874 41.315 38.460 -0.033 0.000 1.272 22 Y HN -0.779 7.640 8.280 0.231 0.000 0.477 23 G N -1.354 107.493 108.800 0.077 0.000 2.427 23 G HA2 0.460 nan 3.960 nan 0.000 0.306 23 G HA3 0.460 nan 3.960 nan 0.000 0.306 23 G C -2.228 172.683 174.900 0.017 0.000 1.280 23 G CA 0.547 45.720 45.100 0.120 0.000 0.837 23 G HN -0.020 8.253 8.290 -0.028 0.000 0.482 24 F N -0.991 119.197 119.950 0.396 0.000 2.546 24 F HA 0.338 nan 4.527 nan 0.000 0.320 24 F C -1.230 174.756 175.800 0.310 0.000 1.076 24 F CA -1.381 56.845 58.000 0.377 0.000 0.928 24 F CB 4.029 43.174 39.000 0.241 0.000 1.189 24 F HN 0.557 9.237 8.300 0.632 0.000 0.465 25 R N 1.377 122.152 120.500 0.459 0.000 2.532 25 R HA 0.681 nan 4.340 nan 0.000 0.297 25 R C -1.554 174.889 176.300 0.238 0.000 0.984 25 R CA -1.054 55.127 56.100 0.136 0.000 0.884 25 R CB 3.212 33.377 30.300 -0.225 0.000 1.182 25 R HN 0.333 8.944 8.270 0.570 0.000 0.442 26 H N 2.648 121.754 119.070 0.061 0.000 2.907 26 H HA 0.469 nan 4.556 nan 0.000 0.361 26 H C -2.273 173.054 175.328 -0.001 0.000 1.194 26 H CA -2.032 54.043 56.048 0.045 0.000 1.152 26 H CB 3.298 33.078 29.762 0.031 0.000 1.867 26 H HN 0.825 9.058 8.280 -0.080 0.000 0.561 27 Q N -0.130 119.737 119.800 0.111 0.000 2.331 27 Q HA 0.387 nan 4.340 nan 0.000 0.272 27 Q C -1.890 174.188 176.000 0.131 0.000 1.062 27 Q CA -0.995 54.824 55.803 0.027 0.000 0.806 27 Q CB 2.592 31.323 28.738 -0.010 0.000 1.312 27 Q HN 0.144 8.529 8.270 0.192 0.000 0.431 28 N N 2.599 121.374 118.700 0.125 0.000 3.439 28 N HA 0.382 nan 4.740 nan 0.000 0.313 28 N C 0.808 176.345 175.510 0.045 0.000 1.598 28 N CA -0.518 52.583 53.050 0.085 0.000 0.830 28 N CB 2.342 40.908 38.487 0.131 0.000 1.849 28 N HN 0.493 8.920 8.380 0.078 0.000 0.598 29 S N -0.856 114.863 115.700 0.031 0.000 2.447 29 S HA -0.117 nan 4.470 nan 0.000 0.233 29 S C 1.032 175.650 174.600 0.028 0.000 1.006 29 S CA 2.795 61.010 58.200 0.025 0.000 0.957 29 S CB 0.162 63.379 63.200 0.029 0.000 0.773 29 S HN -0.059 8.266 8.310 0.025 0.000 0.507 30 E N -0.479 119.746 120.200 0.042 0.000 2.465 30 E HA 0.090 nan 4.350 nan 0.000 0.195 30 E C -0.248 176.368 176.600 0.028 0.000 1.028 30 E CA -0.405 56.017 56.400 0.037 0.000 0.899 30 E CB 0.331 30.061 29.700 0.049 0.000 1.032 30 E HN -0.367 8.281 8.360 0.059 -0.253 0.468 31 G N 0.215 109.024 108.800 0.015 0.000 2.342 31 G HA2 -0.188 nan 3.960 nan 0.000 0.220 31 G HA3 -0.188 nan 3.960 nan 0.000 0.220 31 G C -2.449 172.405 174.900 -0.077 0.000 1.243 31 G CA -0.645 44.441 45.100 -0.023 0.000 1.083 31 G HN -0.312 8.001 8.290 0.026 -0.008 0.500 32 T N -1.800 112.667 114.554 -0.145 0.000 2.942 32 T HA 0.857 nan 4.350 nan 0.000 0.289 32 T C -0.425 174.037 174.700 -0.397 0.000 1.044 32 T CA -2.633 59.296 62.100 -0.284 0.000 1.023 32 T CB 2.577 71.328 68.868 -0.195 0.000 1.123 32 T HN 0.110 8.283 8.240 -0.112 0.000 0.512 33 G N -1.650 106.779 108.800 -0.618 0.000 2.601 33 G HA2 0.182 nan 3.960 nan 0.000 0.291 33 G HA3 0.182 nan 3.960 nan 0.000 0.291 33 G C -3.640 171.118 174.900 -0.237 0.000 1.456 33 G CA 0.677 45.538 45.100 -0.399 0.000 0.804 33 G HN 0.098 7.970 8.290 -0.696 0.000 0.499 34 Q N -0.700 119.062 119.800 -0.064 0.000 2.451 34 Q HA 0.881 nan 4.340 nan 0.000 0.281 34 Q C -2.294 173.778 176.000 0.121 0.000 1.099 34 Q CA -1.930 53.875 55.803 0.003 0.000 0.806 34 Q CB 3.670 32.342 28.738 -0.110 0.000 1.419 34 Q HN 0.302 8.547 8.270 -0.043 0.000 0.427 35 A N 1.617 124.572 122.820 0.224 0.000 2.532 35 A HA 0.313 nan 4.320 nan 0.000 0.296 35 A C -2.354 175.423 177.584 0.321 0.000 1.058 35 A CA 0.153 52.333 52.037 0.238 0.000 0.729 35 A CB 3.676 22.813 19.000 0.228 0.000 1.285 35 A HN 0.726 9.050 8.150 0.289 0.000 0.396 36 A N 2.150 125.120 122.820 0.250 0.000 2.366 36 A HA 0.270 nan 4.320 nan 0.000 0.249 36 A C -1.312 176.444 177.584 0.286 0.000 1.084 36 A CA -0.535 51.656 52.037 0.256 0.000 0.794 36 A CB 0.492 19.606 19.000 0.189 0.000 1.034 36 A HN 0.050 8.569 8.150 0.192 -0.254 0.491 37 D N -0.152 120.416 120.400 0.280 0.000 2.329 37 D HA 0.223 nan 4.640 nan 0.000 0.232 37 D C 0.387 176.796 176.300 0.182 0.000 1.088 37 D CA -0.611 53.558 54.000 0.282 0.000 0.835 37 D CB 1.418 42.381 40.800 0.272 0.000 1.078 37 D HN 0.378 8.796 8.370 0.250 0.101 0.495 38 L N 3.821 125.123 121.223 0.132 0.000 2.446 38 L HA -0.100 nan 4.340 nan 0.000 0.219 38 L C 0.938 177.831 176.870 0.039 0.000 1.116 38 L CA 2.207 57.090 54.840 0.071 0.000 0.844 38 L CB 0.050 42.140 42.059 0.052 0.000 0.970 38 L HN 0.507 8.820 8.230 0.139 0.000 0.457 39 K N -0.298 120.132 120.400 0.049 0.000 2.031 39 K HA -0.337 nan 4.320 nan 0.000 0.205 39 K C 2.111 178.706 176.600 -0.008 0.000 1.049 39 K CA 3.853 60.149 56.287 0.014 0.000 0.939 39 K CB -0.267 32.245 32.500 0.019 0.000 0.717 39 K HN -0.437 7.959 8.250 0.081 -0.098 0.438 40 S N -1.461 114.239 115.700 0.001 0.000 2.383 40 S HA -0.228 nan 4.470 nan 0.000 0.227 40 S C 2.072 176.710 174.600 0.063 0.000 1.026 40 S CA 3.888 62.052 58.200 -0.060 0.000 0.981 40 S CB -0.185 62.887 63.200 -0.213 0.000 0.818 40 S HN 0.175 8.879 8.310 0.033 -0.373 0.472 41 T N 5.636 120.280 114.554 0.150 0.000 2.699 41 T HA -0.329 nan 4.350 nan 0.000 0.268 41 T C 2.118 176.647 174.700 -0.286 0.000 1.036 41 T CA 4.886 66.962 62.100 -0.041 0.000 1.147 41 T CB -0.755 68.062 68.868 -0.084 0.000 0.862 41 T HN -0.527 7.818 8.240 0.174 0.000 0.446 42 Q N 1.203 120.904 119.800 -0.165 0.000 2.123 42 Q HA -0.244 nan 4.340 nan 0.000 0.199 42 Q C 1.604 177.507 176.000 -0.161 0.000 0.966 42 Q CA 2.496 58.193 55.803 -0.176 0.000 0.845 42 Q CB -0.745 27.936 28.738 -0.096 0.000 0.907 42 Q HN -0.189 8.030 8.270 -0.085 0.000 0.439 43 A N -0.405 122.349 122.820 -0.110 0.000 1.865 43 A HA -0.355 nan 4.320 nan 0.000 0.217 43 A C 1.915 179.440 177.584 -0.098 0.000 1.191 43 A CA 3.087 55.071 52.037 -0.089 0.000 0.623 43 A CB -1.028 17.924 19.000 -0.079 0.000 0.826 43 A HN -0.078 8.020 8.150 -0.087 0.000 0.444 44 A N -1.660 121.101 122.820 -0.100 0.000 1.877 44 A HA -0.318 nan 4.320 nan 0.000 0.216 44 A C 2.058 179.497 177.584 -0.242 0.000 1.186 44 A CA 3.026 55.018 52.037 -0.075 0.000 0.620 44 A CB -0.700 18.368 19.000 0.114 0.000 0.822 44 A HN -0.044 8.066 8.150 -0.066 0.000 0.443 45 I N -1.734 118.537 120.570 -0.499 0.000 2.226 45 I HA -0.622 nan 4.170 nan 0.000 0.245 45 I C 1.779 177.800 176.117 -0.158 0.000 1.100 45 I CA 4.315 65.369 61.300 -0.411 0.000 1.374 45 I CB -0.327 37.384 38.000 -0.482 0.000 1.057 45 I HN -0.082 7.724 8.210 -0.563 0.067 0.413 46 D N -0.289 120.035 120.400 -0.127 0.000 2.117 46 D HA -0.297 nan 4.640 nan 0.000 0.197 46 D C 2.892 179.175 176.300 -0.028 0.000 0.987 46 D CA 3.866 57.828 54.000 -0.063 0.000 0.829 46 D CB -0.606 40.161 40.800 -0.055 0.000 0.961 46 D HN 0.304 8.472 8.370 -0.157 0.108 0.460 47 Q N 0.027 119.812 119.800 -0.025 0.000 2.050 47 Q HA -0.283 nan 4.340 nan 0.000 0.202 47 Q C 2.723 178.742 176.000 0.032 0.000 0.980 47 Q CA 3.261 59.070 55.803 0.011 0.000 0.840 47 Q CB 0.193 28.938 28.738 0.012 0.000 0.898 47 Q HN -0.529 7.712 8.270 -0.048 0.000 0.424 48 I N -0.194 120.396 120.570 0.032 0.000 2.361 48 I HA -0.557 nan 4.170 nan 0.000 0.251 48 I C 1.875 178.025 176.117 0.056 0.000 1.133 48 I CA 3.734 65.075 61.300 0.067 0.000 1.413 48 I CB -0.370 37.708 38.000 0.130 0.000 1.073 48 I HN -0.256 7.960 8.210 0.009 0.000 0.424 49 N N 0.106 118.825 118.700 0.032 0.000 2.216 49 N HA -0.227 nan 4.740 nan 0.000 0.183 49 N C 2.395 177.922 175.510 0.028 0.000 1.017 49 N CA 3.760 56.827 53.050 0.028 0.000 0.861 49 N CB -0.250 38.244 38.487 0.011 0.000 0.986 49 N HN 0.203 8.591 8.380 0.012 0.000 0.428 50 G N 0.314 109.130 108.800 0.026 0.000 2.446 50 G HA2 -0.364 nan 3.960 nan 0.000 0.217 50 G HA3 -0.364 nan 3.960 nan 0.000 0.217 50 G C 0.566 175.489 174.900 0.039 0.000 1.168 50 G CA 1.924 47.042 45.100 0.029 0.000 0.771 50 G HN 0.125 8.428 8.290 0.021 0.000 0.551 51 K N 2.269 122.701 120.400 0.054 0.000 2.032 51 K HA -0.306 nan 4.320 nan 0.000 0.209 51 K C 1.864 178.496 176.600 0.052 0.000 1.048 51 K CA 2.928 59.254 56.287 0.066 0.000 0.927 51 K CB 0.036 32.593 32.500 0.094 0.000 0.712 51 K HN -0.334 7.949 8.250 0.056 0.000 0.441 52 L N -0.972 120.280 121.223 0.048 0.000 2.046 52 L HA -0.360 nan 4.340 nan 0.000 0.208 52 L C 1.824 178.712 176.870 0.030 0.000 1.077 52 L CA 2.821 57.684 54.840 0.039 0.000 0.747 52 L CB -0.364 41.719 42.059 0.040 0.000 0.896 52 L HN -0.076 8.112 8.230 0.051 0.073 0.432 53 N N -1.368 117.348 118.700 0.027 0.000 2.142 53 N HA -0.354 nan 4.740 nan 0.000 0.186 53 N C 2.491 178.013 175.510 0.020 0.000 1.023 53 N CA 3.039 56.101 53.050 0.021 0.000 0.852 53 N CB -0.477 38.021 38.487 0.018 0.000 0.998 53 N HN 0.096 8.384 8.380 0.030 0.110 0.424 54 R N 0.256 120.771 120.500 0.025 0.000 2.120 54 R HA -0.202 nan 4.340 nan 0.000 0.234 54 R C 3.016 179.331 176.300 0.025 0.000 1.123 54 R CA 2.786 58.901 56.100 0.025 0.000 0.975 54 R CB -0.184 30.134 30.300 0.030 0.000 0.866 54 R HN -0.320 7.967 8.270 0.029 0.000 0.446 55 V N -0.416 119.514 119.914 0.027 0.000 2.719 55 V HA -0.207 nan 4.120 nan 0.000 0.252 55 V C 1.157 177.259 176.094 0.014 0.000 1.065 55 V CA 3.021 65.336 62.300 0.025 0.000 1.086 55 V CB -0.142 31.698 31.823 0.029 0.000 0.700 55 V HN -0.573 7.622 8.190 0.030 0.013 0.467 56 I N -2.538 118.039 120.570 0.011 0.000 3.793 56 I HA -0.005 nan 4.170 nan 0.000 0.315 56 I C -0.235 175.881 176.117 -0.002 0.000 1.275 56 I CA -0.064 61.237 61.300 0.001 0.000 1.214 56 I CB 0.429 38.431 38.000 0.003 0.000 1.018 56 I HN -0.746 7.369 8.210 0.015 0.104 0.439 57 E N 1.651 121.854 120.200 0.004 0.000 2.493 57 E HA -0.214 nan 4.350 nan 0.000 0.255 57 E C -0.522 176.075 176.600 -0.005 0.000 0.999 57 E CA 0.441 56.843 56.400 0.004 0.000 0.934 57 E CB 0.272 29.979 29.700 0.012 0.000 0.940 57 E HN -0.729 7.462 8.360 0.010 0.175 0.473 58 K N 5.779 126.174 120.400 -0.009 0.000 4.609 58 K HA -0.231 nan 4.320 nan 0.000 0.563 58 K C -0.251 176.325 176.600 -0.041 0.000 1.612 58 K CA 0.696 56.971 56.287 -0.019 0.000 1.197 58 K CB -0.136 32.357 32.500 -0.011 0.000 1.866 58 K HN 0.158 8.405 8.250 -0.005 0.000 0.266 59 T N 0.908 115.430 114.554 -0.054 0.000 2.779 59 T HA 0.065 nan 4.350 nan 0.000 0.296 59 T C -0.161 174.486 174.700 -0.089 0.000 0.938 59 T CA -0.693 61.355 62.100 -0.087 0.000 1.119 59 T CB 0.303 69.119 68.868 -0.087 0.000 0.891 59 T HN 0.140 8.354 8.240 -0.043 0.000 0.526 60 N N 3.889 122.523 118.700 -0.109 0.000 2.530 60 N HA -0.038 nan 4.740 nan 0.000 0.277 60 N C -0.780 174.639 175.510 -0.151 0.000 1.168 60 N CA -0.513 52.478 53.050 -0.099 0.000 0.979 60 N CB 1.026 39.464 38.487 -0.082 0.000 1.141 60 N HN 0.203 8.500 8.380 -0.138 0.000 0.459 61 E N -1.572 118.524 120.200 -0.173 0.000 2.214 61 E HA 0.116 nan 4.350 nan 0.000 0.274 61 E C -1.191 175.115 176.600 -0.490 0.000 0.977 61 E CA -0.381 55.818 56.400 -0.335 0.000 0.827 61 E CB 1.033 30.530 29.700 -0.338 0.000 1.130 61 E HN 0.064 8.351 8.360 -0.122 0.000 0.394 62 K N 1.782 121.783 120.400 -0.665 0.000 2.464 62 K HA 0.347 nan 4.320 nan 0.000 0.253 62 K C -1.251 174.916 176.600 -0.721 0.000 0.933 62 K CA -0.577 55.389 56.287 -0.535 0.000 0.801 62 K CB 1.461 33.810 32.500 -0.252 0.000 1.271 62 K HN 0.243 8.094 8.250 -0.666 0.000 0.430 63 F N 0.320 120.285 119.950 0.026 0.000 2.186 63 F HA 0.183 nan 4.527 nan 0.000 0.195 63 F C 0.024 175.881 175.800 0.095 0.000 1.284 63 F CA 0.259 58.289 58.000 0.050 0.000 1.259 63 F CB -0.126 38.903 39.000 0.049 0.000 1.795 63 F HN 0.339 8.620 8.300 -0.033 0.000 0.270 64 H N 0.830 120.031 119.070 0.217 0.000 2.929 64 H HA 0.090 nan 4.556 nan 0.000 0.317 64 H C -1.185 174.186 175.328 0.070 0.000 1.031 64 H CA 1.643 57.755 56.048 0.107 0.000 1.466 64 H CB 0.378 30.192 29.762 0.087 0.000 1.482 64 H HN 0.014 8.575 8.280 0.468 0.000 0.561 65 Q N 5.576 125.228 119.800 -0.247 0.000 3.240 65 Q HA 0.148 nan 4.340 nan 0.000 0.302 65 Q C -1.459 174.386 176.000 -0.258 0.000 0.991 65 Q CA -1.241 54.454 55.803 -0.180 0.000 0.728 65 Q CB 1.981 30.665 28.738 -0.091 0.000 2.946 65 Q HN 0.157 8.206 8.270 -0.369 0.000 0.348 66 I N -3.283 117.208 120.570 -0.132 0.000 2.707 66 I HA 0.281 nan 4.170 nan 0.000 0.309 66 I C -0.651 175.418 176.117 -0.080 0.000 1.001 66 I CA -0.879 60.370 61.300 -0.085 0.000 1.129 66 I CB 1.112 39.118 38.000 0.010 0.000 1.308 66 I HN 0.053 8.211 8.210 -0.086 0.000 0.466 67 E N 2.217 122.386 120.200 -0.051 0.000 2.398 67 E HA -0.045 nan 4.350 nan 0.000 0.263 67 E C -0.912 175.540 176.600 -0.246 0.000 1.046 67 E CA 0.242 56.545 56.400 -0.162 0.000 0.908 67 E CB 0.767 30.352 29.700 -0.192 0.000 0.963 67 E HN 0.240 8.602 8.360 0.005 0.000 0.431 68 K N 0.110 120.272 120.400 -0.397 0.000 2.483 68 K HA 0.188 nan 4.320 nan 0.000 0.206 68 K C -0.590 175.766 176.600 -0.406 0.000 1.086 68 K CA -0.346 55.773 56.287 -0.280 0.000 1.052 68 K CB 0.808 33.242 32.500 -0.110 0.000 0.904 68 K HN 0.296 8.321 8.250 -0.376 0.000 0.557 69 E N -0.161 119.584 120.200 -0.759 0.000 2.304 69 E HA 0.144 nan 4.350 nan 0.000 0.277 69 E C -1.783 174.364 176.600 -0.754 0.000 0.898 69 E CA 0.103 56.210 56.400 -0.488 0.000 0.764 69 E CB 2.445 32.009 29.700 -0.227 0.000 1.216 69 E HN -0.316 7.463 8.360 -0.968 0.000 0.419 70 F N 1.289 121.246 119.950 0.011 0.000 2.576 70 F HA 0.352 nan 4.527 nan 0.000 0.313 70 F C 0.373 176.180 175.800 0.011 0.000 1.078 70 F CA -0.576 57.431 58.000 0.012 0.000 0.921 70 F CB 1.485 40.492 39.000 0.013 0.000 1.232 70 F HN -0.282 8.045 8.300 0.045 0.000 0.459 71 S N -0.898 114.900 115.700 0.162 0.000 2.523 71 S HA 0.085 nan 4.470 nan 0.000 0.217 71 S C -0.627 174.028 174.600 0.092 0.000 0.996 71 S CA 0.182 58.442 58.200 0.100 0.000 0.921 71 S CB 0.426 63.661 63.200 0.059 0.000 0.829 71 S HN 0.263 8.666 8.310 0.154 0.000 0.495 72 E N 1.223 121.487 120.200 0.107 0.000 2.299 72 E HA 0.117 nan 4.350 nan 0.000 0.260 72 E C -1.578 175.052 176.600 0.050 0.000 0.944 72 E CA -1.335 55.104 56.400 0.066 0.000 0.815 72 E CB 1.951 31.685 29.700 0.057 0.000 1.252 72 E HN -0.652 7.801 8.360 0.155 0.000 0.418 73 V N 0.986 120.911 119.914 0.020 0.000 2.350 73 V HA 0.080 nan 4.120 nan 0.000 0.276 73 V C -0.796 175.284 176.094 -0.024 0.000 1.028 73 V CA 0.106 62.401 62.300 -0.008 0.000 0.860 73 V CB 0.400 32.221 31.823 -0.004 0.000 0.990 73 V HN 0.320 8.522 8.190 0.020 0.000 0.453 74 E N 5.400 125.565 120.200 -0.058 0.000 2.399 74 E HA 0.046 nan 4.350 nan 0.000 0.205 74 E C 0.042 176.605 176.600 -0.063 0.000 0.906 74 E CA -0.449 55.918 56.400 -0.056 0.000 0.998 74 E CB 1.051 30.710 29.700 -0.069 0.000 1.002 74 E HN 0.628 8.933 8.360 -0.091 0.000 0.501 75 G N -0.690 108.061 108.800 -0.081 0.000 2.513 75 G HA2 -0.387 nan 3.960 nan 0.000 0.227 75 G HA3 -0.387 nan 3.960 nan 0.000 0.227 75 G C -0.124 174.726 174.900 -0.084 0.000 1.176 75 G CA -0.466 44.592 45.100 -0.070 0.000 0.967 75 G HN -0.532 7.698 8.290 -0.100 0.000 0.587 76 R N 2.426 122.887 120.500 -0.065 0.000 2.133 76 R HA -0.357 nan 4.340 nan 0.000 0.245 76 R C 1.615 177.873 176.300 -0.069 0.000 1.137 76 R CA 2.918 58.980 56.100 -0.063 0.000 0.947 76 R CB -0.072 30.200 30.300 -0.047 0.000 0.865 76 R HN 0.372 8.610 8.270 -0.053 0.000 0.437 77 I N -2.575 117.954 120.570 -0.068 0.000 2.286 77 I HA -0.279 nan 4.170 nan 0.000 0.245 77 I C 1.012 177.061 176.117 -0.113 0.000 1.104 77 I CA 2.114 63.376 61.300 -0.064 0.000 1.397 77 I CB 0.038 38.013 38.000 -0.040 0.000 1.072 77 I HN -0.212 7.961 8.210 -0.063 0.000 0.417 78 Q N -0.135 119.547 119.800 -0.197 0.000 2.230 78 Q HA -0.365 nan 4.340 nan 0.000 0.202 78 Q C 2.157 177.970 176.000 -0.311 0.000 0.963 78 Q CA 3.399 58.958 55.803 -0.406 0.000 0.866 78 Q CB -0.357 28.050 28.738 -0.551 0.000 0.931 78 Q HN -0.340 7.829 8.270 -0.167 0.000 0.452 79 D N 0.418 120.714 120.400 -0.173 0.000 2.144 79 D HA -0.280 nan 4.640 nan 0.000 0.199 79 D C 2.305 178.588 176.300 -0.028 0.000 0.984 79 D CA 3.534 57.475 54.000 -0.099 0.000 0.834 79 D CB -0.289 40.458 40.800 -0.087 0.000 0.955 79 D HN -0.196 8.073 8.370 -0.154 0.008 0.465 80 L N 0.039 121.247 121.223 -0.024 0.000 2.056 80 L HA -0.301 nan 4.340 nan 0.000 0.207 80 L C 1.325 178.249 176.870 0.089 0.000 1.078 80 L CA 3.065 57.936 54.840 0.051 0.000 0.749 80 L CB -0.135 41.938 42.059 0.024 0.000 0.901 80 L HN -0.585 7.532 8.230 -0.057 0.078 0.433 81 E N -0.882 119.339 120.200 0.035 0.000 2.058 81 E HA -0.508 nan 4.350 nan 0.000 0.194 81 E C 2.575 179.264 176.600 0.148 0.000 0.997 81 E CA 3.751 60.211 56.400 0.099 0.000 0.801 81 E CB -0.367 29.410 29.700 0.128 0.000 0.746 81 E HN -0.253 8.090 8.360 -0.027 0.000 0.450 82 K N -1.216 119.249 120.400 0.108 0.000 2.097 82 K HA -0.306 nan 4.320 nan 0.000 0.206 82 K C 2.346 179.038 176.600 0.153 0.000 1.049 82 K CA 3.180 59.559 56.287 0.154 0.000 0.933 82 K CB 0.009 32.572 32.500 0.104 0.000 0.717 82 K HN -0.255 7.988 8.250 -0.011 0.000 0.442 83 Y N 0.812 121.124 120.300 0.020 0.000 2.242 83 Y HA -0.359 nan 4.550 nan 0.000 0.291 83 Y C 1.864 177.779 175.900 0.026 0.000 1.137 83 Y CA 3.491 61.600 58.100 0.016 0.000 1.181 83 Y CB 0.126 38.586 38.460 0.000 0.000 0.989 83 Y HN -0.169 8.166 8.280 0.230 0.083 0.527 84 V N -0.344 119.610 119.914 0.066 0.000 2.343 84 V HA -0.542 nan 4.120 nan 0.000 0.247 84 V C 2.103 178.177 176.094 -0.033 0.000 1.051 84 V CA 4.596 66.892 62.300 -0.006 0.000 1.036 84 V CB -0.942 30.914 31.823 0.055 0.000 0.654 84 V HN 0.505 8.782 8.190 0.145 0.000 0.451 85 E N -1.092 119.118 120.200 0.017 0.000 2.072 85 E HA -0.310 nan 4.350 nan 0.000 0.190 85 E C 1.628 178.227 176.600 -0.001 0.000 0.982 85 E CA 2.722 59.137 56.400 0.024 0.000 0.803 85 E CB -0.256 29.478 29.700 0.057 0.000 0.755 85 E HN -0.552 7.842 8.360 0.056 0.000 0.453 86 D N -1.659 118.728 120.400 -0.022 0.000 2.144 86 D HA -0.197 nan 4.640 nan 0.000 0.200 86 D C 1.939 178.179 176.300 -0.100 0.000 0.978 86 D CA 3.359 57.338 54.000 -0.035 0.000 0.833 86 D CB 0.323 41.117 40.800 -0.011 0.000 0.961 86 D HN 0.078 8.447 8.370 -0.002 0.000 0.470 87 T N -2.206 112.207 114.554 -0.234 0.000 2.995 87 T HA -0.199 nan 4.350 nan 0.000 0.269 87 T C 1.965 176.593 174.700 -0.119 0.000 1.091 87 T CA 3.395 65.347 62.100 -0.247 0.000 1.128 87 T CB -0.498 68.107 68.868 -0.439 0.000 0.891 87 T HN 0.016 8.069 8.240 -0.312 0.000 0.492 88 K N 2.457 122.824 120.400 -0.055 0.000 2.057 88 K HA -0.260 nan 4.320 nan 0.000 0.206 88 K C 1.824 178.499 176.600 0.126 0.000 1.050 88 K CA 3.218 59.533 56.287 0.045 0.000 0.935 88 K CB -0.149 32.406 32.500 0.092 0.000 0.715 88 K HN -0.486 7.628 8.250 -0.070 0.093 0.439 89 I N -0.061 120.563 120.570 0.091 0.000 2.202 89 I HA -0.558 nan 4.170 nan 0.000 0.242 89 I C 2.053 178.231 176.117 0.101 0.000 1.091 89 I CA 4.143 65.514 61.300 0.118 0.000 1.368 89 I CB -0.167 37.874 38.000 0.069 0.000 1.058 89 I HN 0.228 8.465 8.210 0.046 0.000 0.410 90 D N 0.155 120.578 120.400 0.040 0.000 2.178 90 D HA -0.255 nan 4.640 nan 0.000 0.201 90 D C 2.703 179.027 176.300 0.039 0.000 0.980 90 D CA 3.621 57.643 54.000 0.036 0.000 0.842 90 D CB -0.554 40.243 40.800 -0.004 0.000 0.948 90 D HN -0.124 8.251 8.370 0.008 0.000 0.472 91 L N -0.235 120.974 121.223 -0.023 0.000 2.044 91 L HA -0.335 nan 4.340 nan 0.000 0.205 91 L C 1.857 178.652 176.870 -0.126 0.000 1.075 91 L CA 3.156 57.928 54.840 -0.113 0.000 0.747 91 L CB -0.147 41.774 42.059 -0.231 0.000 0.903 91 L HN -0.611 7.588 8.230 -0.029 0.013 0.435 92 W N -1.379 119.944 121.300 0.037 0.000 2.402 92 W HA -0.430 nan 4.660 nan 0.000 0.286 92 W C 2.099 178.640 176.519 0.037 0.000 1.221 92 W CA 4.043 61.408 57.345 0.033 0.000 1.257 92 W CB -0.109 29.355 29.460 0.008 0.000 1.120 92 W HN 0.188 8.436 8.180 0.113 0.000 0.551 93 S N -0.116 115.723 115.700 0.232 0.000 2.383 93 S HA -0.379 nan 4.470 nan 0.000 0.227 93 S C 1.445 176.111 174.600 0.110 0.000 1.026 93 S CA 4.225 62.515 58.200 0.150 0.000 0.981 93 S CB -0.505 62.762 63.200 0.112 0.000 0.818 93 S HN 0.225 8.648 8.310 0.209 0.012 0.472 94 Y N 2.989 123.294 120.300 0.009 0.000 2.097 94 Y HA -0.510 nan 4.550 nan 0.000 0.282 94 Y C 1.031 176.922 175.900 -0.015 0.000 1.152 94 Y CA 3.858 61.947 58.100 -0.019 0.000 1.136 94 Y CB 0.031 38.456 38.460 -0.059 0.000 0.975 94 Y HN -0.039 8.366 8.280 0.209 0.000 0.498 95 N N -0.871 117.839 118.700 0.016 0.000 2.061 95 N HA -0.524 nan 4.740 nan 0.000 0.193 95 N C 2.319 177.810 175.510 -0.031 0.000 1.030 95 N CA 3.045 56.068 53.050 -0.044 0.000 0.856 95 N CB -0.841 37.638 38.487 -0.014 0.000 1.023 95 N HN -0.186 8.271 8.380 0.127 0.000 0.424 96 A N -0.250 122.610 122.820 0.066 0.000 1.883 96 A HA -0.311 nan 4.320 nan 0.000 0.217 96 A C 2.123 179.687 177.584 -0.034 0.000 1.186 96 A CA 3.274 55.340 52.037 0.049 0.000 0.624 96 A CB -0.771 18.278 19.000 0.081 0.000 0.822 96 A HN 0.173 8.405 8.150 0.137 0.000 0.444 97 E N -1.025 119.126 120.200 -0.082 0.000 2.077 97 E HA -0.266 nan 4.350 nan 0.000 0.193 97 E C 2.212 178.707 176.600 -0.175 0.000 0.989 97 E CA 2.490 58.821 56.400 -0.115 0.000 0.800 97 E CB -0.073 29.555 29.700 -0.121 0.000 0.746 97 E HN -0.514 7.803 8.360 -0.071 0.000 0.452 98 L N -0.512 120.521 121.223 -0.316 0.000 2.156 98 L HA -0.175 nan 4.340 nan 0.000 0.208 98 L C 1.536 178.323 176.870 -0.138 0.000 1.095 98 L CA 2.801 57.468 54.840 -0.288 0.000 0.770 98 L CB -0.214 41.570 42.059 -0.458 0.000 0.914 98 L HN -0.059 7.909 8.230 -0.436 0.000 0.439 99 L N -0.311 120.853 121.223 -0.098 0.000 2.005 99 L HA -0.287 nan 4.340 nan 0.000 0.207 99 L C 1.456 178.315 176.870 -0.018 0.000 1.072 99 L CA 3.676 58.496 54.840 -0.034 0.000 0.744 99 L CB -0.430 41.631 42.059 0.004 0.000 0.895 99 L HN -0.004 8.050 8.230 -0.116 0.106 0.433 100 V N -4.947 114.955 119.914 -0.020 0.000 2.626 100 V HA -0.317 nan 4.120 nan 0.000 0.252 100 V C 1.502 177.592 176.094 -0.008 0.000 1.067 100 V CA 3.012 65.309 62.300 -0.005 0.000 1.081 100 V CB -1.773 30.047 31.823 -0.006 0.000 0.686 100 V HN -0.097 8.075 8.190 -0.030 0.000 0.468 101 A N 1.122 123.925 122.820 -0.028 0.000 1.858 101 A HA -0.325 nan 4.320 nan 0.000 0.216 101 A C 1.754 179.337 177.584 -0.002 0.000 1.190 101 A CA 3.256 55.280 52.037 -0.021 0.000 0.617 101 A CB -0.712 18.263 19.000 -0.042 0.000 0.827 101 A HN -0.474 7.635 8.150 -0.049 0.012 0.443 102 L N -2.016 119.204 121.223 -0.006 0.000 1.989 102 L HA -0.534 nan 4.340 nan 0.000 0.211 102 L C 2.545 179.446 176.870 0.052 0.000 1.071 102 L CA 3.273 58.121 54.840 0.013 0.000 0.749 102 L CB -0.614 41.442 42.059 -0.005 0.000 0.890 102 L HN -0.033 8.181 8.230 -0.026 0.000 0.431 103 E N -1.384 118.846 120.200 0.051 0.000 2.049 103 E HA -0.458 nan 4.350 nan 0.000 0.198 103 E C 2.857 179.520 176.600 0.104 0.000 1.007 103 E CA 3.195 59.651 56.400 0.092 0.000 0.809 103 E CB -0.636 29.103 29.700 0.065 0.000 0.749 103 E HN 0.016 8.392 8.360 0.026 0.000 0.450 104 N N -0.606 118.129 118.700 0.058 0.000 2.142 104 N HA -0.269 nan 4.740 nan 0.000 0.186 104 N C 2.386 177.925 175.510 0.047 0.000 1.023 104 N CA 2.719 55.792 53.050 0.040 0.000 0.852 104 N CB -0.486 38.011 38.487 0.016 0.000 0.998 104 N HN 0.068 8.472 8.380 0.040 0.000 0.424 105 Q N 0.410 120.245 119.800 0.058 0.000 2.096 105 Q HA -0.337 nan 4.340 nan 0.000 0.204 105 Q C 2.103 178.170 176.000 0.111 0.000 0.982 105 Q CA 3.118 58.959 55.803 0.065 0.000 0.850 105 Q CB -0.204 28.568 28.738 0.057 0.000 0.901 105 Q HN -0.044 8.257 8.270 0.051 0.000 0.422 106 H N -1.160 117.930 119.070 0.034 0.000 2.363 106 H HA -0.183 nan 4.556 nan 0.000 0.301 106 H C 1.994 177.360 175.328 0.063 0.000 1.074 106 H CA 3.762 59.841 56.048 0.052 0.000 1.354 106 H CB 0.718 30.507 29.762 0.046 0.000 1.397 106 H HN 0.075 8.396 8.280 0.206 0.083 0.516 107 T N 2.724 117.253 114.554 -0.042 0.000 2.788 107 T HA -0.300 nan 4.350 nan 0.000 0.268 107 T C 2.223 176.891 174.700 -0.053 0.000 1.044 107 T CA 5.538 67.583 62.100 -0.092 0.000 1.139 107 T CB -0.601 68.267 68.868 0.000 0.000 0.867 107 T HN 0.192 8.383 8.240 0.068 0.089 0.454 108 I N 1.216 121.778 120.570 -0.014 0.000 2.252 108 I HA -0.565 nan 4.170 nan 0.000 0.245 108 I C 1.122 177.257 176.117 0.030 0.000 1.102 108 I CA 4.601 65.902 61.300 0.001 0.000 1.385 108 I CB -0.270 37.731 38.000 0.003 0.000 1.064 108 I HN 0.153 8.366 8.210 0.004 0.000 0.414 109 D N 0.261 120.693 120.400 0.054 0.000 2.178 109 D HA -0.202 nan 4.640 nan 0.000 0.202 109 D C 2.507 178.879 176.300 0.121 0.000 0.974 109 D CA 3.383 57.478 54.000 0.159 0.000 0.841 109 D CB -0.202 40.726 40.800 0.212 0.000 0.953 109 D HN -0.624 7.776 8.370 0.050 0.000 0.478 110 L N -0.612 120.573 121.223 -0.063 0.000 1.994 110 L HA -0.364 nan 4.340 nan 0.000 0.208 110 L C 1.398 178.243 176.870 -0.041 0.000 1.071 110 L CA 3.717 58.480 54.840 -0.128 0.000 0.745 110 L CB 0.050 41.916 42.059 -0.322 0.000 0.892 110 L HN 0.401 8.538 8.230 -0.153 0.000 0.431 111 T N -3.189 111.389 114.554 0.039 0.000 2.867 111 T HA -0.375 nan 4.350 nan 0.000 0.268 111 T C 1.982 176.758 174.700 0.127 0.000 1.057 111 T CA 4.097 66.300 62.100 0.172 0.000 1.136 111 T CB -1.051 67.931 68.868 0.189 0.000 0.874 111 T HN -0.253 7.995 8.240 0.013 0.000 0.466 112 D N 2.103 122.544 120.400 0.068 0.000 2.117 112 D HA -0.271 nan 4.640 nan 0.000 0.197 112 D C 1.661 177.933 176.300 -0.047 0.000 0.987 112 D CA 3.009 57.048 54.000 0.064 0.000 0.829 112 D CB -0.211 40.689 40.800 0.168 0.000 0.961 112 D HN -0.184 8.228 8.370 0.069 0.000 0.460 113 S N -0.141 115.413 115.700 -0.243 0.000 2.351 113 S HA -0.361 nan 4.470 nan 0.000 0.220 113 S C 2.228 176.590 174.600 -0.396 0.000 1.035 113 S CA 3.773 61.544 58.200 -0.715 0.000 1.031 113 S CB -0.006 62.691 63.200 -0.839 0.000 0.928 113 S HN -0.005 8.243 8.310 -0.103 0.000 0.433 114 E N 0.807 120.837 120.200 -0.284 0.000 2.118 114 E HA -0.382 nan 4.350 nan 0.000 0.195 114 E C 2.329 178.620 176.600 -0.515 0.000 0.992 114 E CA 2.528 58.705 56.400 -0.371 0.000 0.804 114 E CB -0.576 28.884 29.700 -0.400 0.000 0.741 114 E HN -0.242 7.997 8.360 -0.203 0.000 0.458 115 M N -0.102 119.267 119.600 -0.385 0.000 2.080 115 M HA -0.366 nan 4.480 nan 0.000 0.260 115 M C 1.804 178.035 176.300 -0.115 0.000 1.068 115 M CA 2.825 57.968 55.300 -0.262 0.000 1.109 115 M CB -0.136 32.443 32.600 -0.035 0.000 1.342 115 M HN -0.139 8.032 8.290 -0.194 0.003 0.405 116 N N -1.330 117.332 118.700 -0.063 0.000 2.244 116 N HA -0.320 nan 4.740 nan 0.000 0.183 116 N C 1.940 177.511 175.510 0.103 0.000 1.016 116 N CA 3.436 56.557 53.050 0.119 0.000 0.866 116 N CB 0.125 38.689 38.487 0.129 0.000 0.980 116 N HN -0.126 8.108 8.380 -0.122 0.073 0.430 117 K N 0.409 120.770 120.400 -0.065 0.000 2.057 117 K HA -0.371 nan 4.320 nan 0.000 0.207 117 K C 2.336 178.923 176.600 -0.022 0.000 1.049 117 K CA 3.471 59.724 56.287 -0.057 0.000 0.931 117 K CB -0.145 32.275 32.500 -0.134 0.000 0.714 117 K HN 0.128 8.087 8.250 -0.166 0.191 0.440 118 L N -0.397 120.783 121.223 -0.072 0.000 2.131 118 L HA -0.308 nan 4.340 nan 0.000 0.210 118 L C 1.186 178.095 176.870 0.066 0.000 1.092 118 L CA 2.922 57.735 54.840 -0.046 0.000 0.759 118 L CB -0.390 41.579 42.059 -0.149 0.000 0.903 118 L HN -0.206 7.925 8.230 -0.165 0.000 0.435 119 F N 0.232 120.210 119.950 0.047 0.000 2.113 119 F HA -0.439 nan 4.527 nan 0.000 0.297 119 F C 1.388 177.315 175.800 0.212 0.000 1.103 119 F CA 3.977 62.087 58.000 0.183 0.000 1.248 119 F CB 0.146 39.307 39.000 0.268 0.000 0.999 119 F HN -0.308 8.046 8.300 0.252 0.097 0.475 120 E N -1.121 119.188 120.200 0.182 0.000 2.077 120 E HA -0.452 nan 4.350 nan 0.000 0.193 120 E C 2.327 178.910 176.600 -0.028 0.000 0.989 120 E CA 3.373 59.822 56.400 0.080 0.000 0.800 120 E CB -0.683 29.089 29.700 0.119 0.000 0.746 120 E HN 0.087 8.633 8.360 0.310 0.000 0.452 121 K N -0.050 120.336 120.400 -0.022 0.000 2.026 121 K HA -0.314 nan 4.320 nan 0.000 0.208 121 K C 2.475 179.020 176.600 -0.092 0.000 1.048 121 K CA 3.516 59.780 56.287 -0.038 0.000 0.929 121 K CB -0.089 32.404 32.500 -0.012 0.000 0.713 121 K HN 0.025 8.281 8.250 0.009 0.000 0.439 122 T N 1.753 116.233 114.554 -0.123 0.000 2.788 122 T HA -0.258 nan 4.350 nan 0.000 0.268 122 T C 1.900 176.290 174.700 -0.516 0.000 1.044 122 T CA 4.344 66.298 62.100 -0.243 0.000 1.139 122 T CB -0.735 68.067 68.868 -0.110 0.000 0.867 122 T HN -0.291 7.905 8.240 -0.074 0.000 0.454 123 R N 1.379 121.592 120.500 -0.477 0.000 2.082 123 R HA -0.422 nan 4.340 nan 0.000 0.234 123 R C 2.430 178.573 176.300 -0.260 0.000 1.136 123 R CA 3.461 59.312 56.100 -0.414 0.000 0.935 123 R CB -0.109 30.129 30.300 -0.103 0.000 0.842 123 R HN -0.214 7.776 8.270 -0.356 0.066 0.430 124 R N -2.022 118.388 120.500 -0.150 0.000 2.119 124 R HA -0.375 nan 4.340 nan 0.000 0.246 124 R C 2.863 179.098 176.300 -0.109 0.000 1.146 124 R CA 3.151 59.192 56.100 -0.098 0.000 0.962 124 R CB -0.396 29.868 30.300 -0.060 0.000 0.863 124 R HN 0.030 8.222 8.270 -0.130 0.000 0.442 125 Q N -0.609 119.116 119.800 -0.126 0.000 2.084 125 Q HA -0.270 nan 4.340 nan 0.000 0.202 125 Q C 1.067 177.042 176.000 -0.041 0.000 0.978 125 Q CA 2.743 58.507 55.803 -0.066 0.000 0.844 125 Q CB -0.125 28.557 28.738 -0.092 0.000 0.898 125 Q HN -0.588 7.577 8.270 -0.156 0.011 0.426 126 L N -4.548 116.541 121.223 -0.223 0.000 2.465 126 L HA -0.143 nan 4.340 nan 0.000 0.224 126 L C 0.474 177.360 176.870 0.027 0.000 1.145 126 L CA 0.216 54.947 54.840 -0.181 0.000 0.834 126 L CB -0.020 41.773 42.059 -0.444 0.000 0.944 126 L HN -0.501 7.434 8.230 -0.337 0.092 0.451 127 R N -2.987 117.487 120.500 -0.044 0.000 3.750 127 R HA -0.522 nan 4.340 nan 0.000 0.495 127 R C 1.338 177.661 176.300 0.038 0.000 0.241 127 R CA 2.243 58.312 56.100 -0.051 0.000 1.551 127 R CB -1.534 28.633 30.300 -0.221 0.000 0.956 127 R HN -0.786 7.383 8.270 -0.099 0.042 0.584 128 E N 0.643 120.901 120.200 0.097 0.000 2.512 128 E HA 0.002 nan 4.350 nan 0.000 0.195 128 E C 1.072 177.737 176.600 0.108 0.000 1.083 128 E CA 0.819 57.283 56.400 0.107 0.000 0.873 128 E CB -0.859 28.923 29.700 0.136 0.000 0.897 128 E HN 0.453 8.880 8.360 0.111 0.000 0.514 129 N N -1.293 117.514 118.700 0.177 0.000 2.280 129 N HA 0.054 nan 4.740 nan 0.000 0.192 129 N C -1.690 173.963 175.510 0.238 0.000 1.109 129 N CA 0.025 53.222 53.050 0.246 0.000 0.855 129 N CB 0.830 39.567 38.487 0.417 0.000 0.974 129 N HN -0.076 8.322 8.380 0.180 0.090 0.482 130 A N -2.377 120.549 122.820 0.178 0.000 2.566 130 A HA 0.609 nan 4.320 nan 0.000 0.292 130 A C -2.100 175.658 177.584 0.290 0.000 1.112 130 A CA -0.902 51.274 52.037 0.232 0.000 0.707 130 A CB 2.826 21.852 19.000 0.043 0.000 1.302 130 A HN -0.892 7.281 8.150 0.125 0.052 0.409 131 E N -0.779 119.653 120.200 0.388 0.000 2.288 131 E HA 0.259 nan 4.350 nan 0.000 0.268 131 E C -1.355 175.426 176.600 0.303 0.000 0.885 131 E CA -1.571 55.027 56.400 0.330 0.000 0.767 131 E CB 3.995 33.909 29.700 0.357 0.000 1.220 131 E HN 0.252 8.836 8.360 0.373 0.000 0.427 132 E N 4.943 125.277 120.200 0.222 0.000 2.223 132 E HA 0.001 nan 4.350 nan 0.000 0.282 132 E C -0.076 176.535 176.600 0.019 0.000 1.046 132 E CA 0.099 56.534 56.400 0.059 0.000 0.857 132 E CB 0.242 29.982 29.700 0.067 0.000 1.055 132 E HN 0.540 9.026 8.360 0.209 0.000 0.409 133 M N 6.542 126.126 119.600 -0.027 0.000 2.618 133 M HA -0.070 nan 4.480 nan 0.000 0.240 133 M C 0.504 176.786 176.300 -0.031 0.000 1.123 133 M CA 0.995 56.290 55.300 -0.007 0.000 1.060 133 M CB 0.439 33.039 32.600 -0.002 0.000 1.535 133 M HN 0.873 9.115 8.290 -0.080 0.000 0.507 134 G N -2.080 106.670 108.800 -0.083 0.000 2.176 134 G HA2 -0.401 nan 3.960 nan 0.000 0.253 134 G HA3 -0.401 nan 3.960 nan 0.000 0.253 134 G C -0.417 174.440 174.900 -0.071 0.000 0.979 134 G CA 0.443 45.474 45.100 -0.115 0.000 0.641 134 G HN 0.401 8.647 8.290 -0.110 -0.022 0.530 135 N N -0.614 118.070 118.700 -0.027 0.000 2.291 135 N HA 0.074 nan 4.740 nan 0.000 0.244 135 N C 0.702 176.255 175.510 0.072 0.000 1.216 135 N CA -2.314 50.761 53.050 0.042 0.000 0.879 135 N CB -0.274 38.232 38.487 0.032 0.000 1.167 135 N HN -0.419 7.871 8.380 -0.044 0.064 0.515 136 G N -0.939 107.885 108.800 0.040 0.000 2.179 136 G HA2 -0.395 nan 3.960 nan 0.000 0.260 136 G HA3 -0.395 nan 3.960 nan 0.000 0.260 136 G C -0.538 174.441 174.900 0.132 0.000 0.977 136 G CA 0.833 45.987 45.100 0.091 0.000 0.641 136 G HN -0.309 7.862 8.290 -0.093 0.063 0.533 137 C N 1.313 120.622 119.300 0.014 0.000 2.351 137 C HA 0.343 nan 4.460 nan 0.000 0.326 137 C C -1.086 173.823 174.990 -0.135 0.000 1.272 137 C CA -0.596 58.435 59.018 0.023 0.000 1.650 137 C CB 0.559 28.343 27.740 0.074 0.000 2.257 137 C HN -0.180 8.293 8.230 -0.011 -0.250 0.505 138 F N 2.096 122.130 119.950 0.139 0.000 2.385 138 F HA 0.298 nan 4.527 nan 0.000 0.336 138 F C -0.909 174.882 175.800 -0.014 0.000 1.100 138 F CA -0.625 57.410 58.000 0.058 0.000 1.116 138 F CB 1.491 40.488 39.000 -0.005 0.000 1.166 138 F HN 0.386 8.848 8.300 0.270 0.000 0.511 139 K N 4.277 124.743 120.400 0.111 0.000 2.263 139 K HA 0.253 nan 4.320 nan 0.000 0.282 139 K C -1.307 175.175 176.600 -0.196 0.000 1.089 139 K CA -1.278 54.938 56.287 -0.119 0.000 0.907 139 K CB 0.247 32.611 32.500 -0.226 0.000 1.148 139 K HN 0.848 9.198 8.250 0.166 0.000 0.470 140 I N 7.238 127.678 120.570 -0.216 0.000 2.396 140 I HA -0.005 nan 4.170 nan 0.000 0.289 140 I C 0.439 176.359 176.117 -0.327 0.000 1.056 140 I CA 0.122 61.276 61.300 -0.244 0.000 1.365 140 I CB 0.389 38.174 38.000 -0.357 0.000 1.407 140 I HN 0.469 8.564 8.210 -0.192 0.000 0.509 141 Y N 9.572 129.802 120.300 -0.117 0.000 2.881 141 Y HA -0.088 nan 4.550 nan 0.000 0.369 141 Y C -2.056 173.863 175.900 0.032 0.000 1.066 141 Y CA -0.549 57.522 58.100 -0.049 0.000 1.616 141 Y CB -1.593 36.848 38.460 -0.032 0.000 1.436 141 Y HN 0.501 8.909 8.280 0.213 0.000 0.505 142 H N -6.934 112.177 119.070 0.069 0.000 2.990 142 H HA 0.244 nan 4.556 nan 0.000 0.336 142 H C -1.944 173.390 175.328 0.010 0.000 1.306 142 H CA -2.334 53.754 56.048 0.066 0.000 1.118 142 H CB 2.182 32.002 29.762 0.097 0.000 1.856 142 H HN -0.767 7.246 8.280 -0.321 0.075 0.538 143 K N 0.633 121.174 120.400 0.235 0.000 2.402 143 K HA -0.073 nan 4.320 nan 0.000 0.285 143 K C -1.008 175.689 176.600 0.163 0.000 1.054 143 K CA 0.110 56.477 56.287 0.134 0.000 1.001 143 K CB 0.036 32.619 32.500 0.138 0.000 0.946 143 K HN 0.064 8.964 8.250 0.302 -0.469 0.473 144 c N 7.215 125.811 118.600 -0.007 0.000 2.386 144 c HA 0.312 nan 4.570 nan 0.000 0.318 144 c C -1.322 172.762 174.090 -0.011 0.000 1.128 144 c CA -2.083 54.227 56.329 -0.031 0.000 1.438 144 c CB 1.421 43.791 42.510 -0.234 0.000 1.987 144 c HN 0.455 8.651 8.230 -0.057 0.000 0.426 145 D N 7.645 128.067 120.400 0.037 0.000 2.447 145 D HA 0.038 nan 4.640 nan 0.000 0.265 145 D C 0.695 176.996 176.300 0.001 0.000 1.250 145 D CA -0.881 53.138 54.000 0.032 0.000 1.046 145 D CB 1.206 42.036 40.800 0.050 0.000 1.095 145 D HN 0.124 8.540 8.370 0.078 0.000 0.555 146 N N -0.777 117.932 118.700 0.015 0.000 2.223 146 N HA -0.366 nan 4.740 nan 0.000 0.185 146 N C 2.138 177.629 175.510 -0.033 0.000 1.016 146 N CA 3.147 56.193 53.050 -0.008 0.000 0.863 146 N CB -0.265 38.244 38.487 0.037 0.000 0.983 146 N HN 0.202 8.950 8.380 0.034 -0.348 0.429 147 A N 0.121 122.943 122.820 0.003 0.000 1.929 147 A HA -0.105 nan 4.320 nan 0.000 0.216 147 A C 1.857 179.455 177.584 0.022 0.000 1.176 147 A CA 2.884 54.928 52.037 0.011 0.000 0.628 147 A CB -0.842 18.177 19.000 0.031 0.000 0.816 147 A HN -0.224 8.109 8.150 0.020 -0.171 0.444 148 c N -0.562 118.066 118.600 0.047 0.000 2.436 148 c HA -0.297 nan 4.570 nan 0.000 0.277 148 c C 2.256 176.337 174.090 -0.016 0.000 1.241 148 c CA 3.562 59.944 56.329 0.088 0.000 1.721 148 c CB -1.391 41.173 42.510 0.090 0.000 2.043 148 c HN -0.419 8.119 8.230 0.051 -0.277 0.472 149 I N 0.651 121.130 120.570 -0.152 0.000 2.208 149 I HA -0.483 nan 4.170 nan 0.000 0.245 149 I C 2.134 178.090 176.117 -0.268 0.000 1.097 149 I CA 2.831 63.942 61.300 -0.315 0.000 1.363 149 I CB -1.722 35.904 38.000 -0.624 0.000 1.051 149 I HN 0.261 8.387 8.210 -0.140 0.000 0.413 150 E N -0.173 119.925 120.200 -0.170 0.000 2.077 150 E HA -0.327 nan 4.350 nan 0.000 0.193 150 E C 2.639 179.181 176.600 -0.097 0.000 0.989 150 E CA 2.897 59.221 56.400 -0.127 0.000 0.800 150 E CB -0.591 29.074 29.700 -0.059 0.000 0.746 150 E HN 0.089 8.183 8.360 -0.133 0.186 0.452 151 S N -0.239 115.443 115.700 -0.030 0.000 2.402 151 S HA -0.228 nan 4.470 nan 0.000 0.229 151 S C 2.400 177.009 174.600 0.015 0.000 1.021 151 S CA 3.795 62.012 58.200 0.029 0.000 0.974 151 S CB -0.548 62.722 63.200 0.115 0.000 0.800 151 S HN -0.050 8.255 8.310 -0.009 0.000 0.484 152 I N 2.623 123.150 120.570 -0.072 0.000 2.252 152 I HA -0.414 nan 4.170 nan 0.000 0.245 152 I C 2.297 178.256 176.117 -0.264 0.000 1.102 152 I CA 3.515 64.693 61.300 -0.204 0.000 1.385 152 I CB -0.356 37.409 38.000 -0.391 0.000 1.064 152 I HN -0.376 7.785 8.210 -0.082 0.000 0.414 153 R N -1.247 119.007 120.500 -0.409 0.000 2.066 153 R HA -0.307 nan 4.340 nan 0.000 0.232 153 R C 1.496 177.694 176.300 -0.170 0.000 1.131 153 R CA 3.240 59.032 56.100 -0.514 0.000 0.955 153 R CB 0.110 30.053 30.300 -0.595 0.000 0.851 153 R HN -0.259 7.781 8.270 -0.382 0.000 0.432 154 N N -4.032 114.607 118.700 -0.101 0.000 2.449 154 N HA -0.080 nan 4.740 nan 0.000 0.191 154 N C 0.545 176.053 175.510 -0.004 0.000 1.161 154 N CA -0.259 52.774 53.050 -0.028 0.000 0.863 154 N CB -0.163 38.314 38.487 -0.017 0.000 0.980 154 N HN -0.135 8.173 8.380 -0.120 0.000 0.458 155 G N -2.396 106.400 108.800 -0.008 0.000 2.147 155 G HA2 -0.342 nan 3.960 nan 0.000 0.244 155 G HA3 -0.342 nan 3.960 nan 0.000 0.244 155 G C 0.081 175.008 174.900 0.044 0.000 1.005 155 G CA 0.481 45.593 45.100 0.020 0.000 0.713 155 G HN -0.211 7.872 8.290 -0.041 0.183 0.515 156 T N -4.742 109.846 114.554 0.057 0.000 3.085 156 T HA 0.078 nan 4.350 nan 0.000 0.264 156 T C -0.121 174.643 174.700 0.107 0.000 1.019 156 T CA -1.512 60.626 62.100 0.062 0.000 0.910 156 T CB 0.633 69.522 68.868 0.034 0.000 1.059 156 T HN -0.258 8.164 8.240 0.048 -0.153 0.542 157 Y N 3.659 123.965 120.300 0.011 0.000 2.721 157 Y HA -0.228 nan 4.550 nan 0.000 0.329 157 Y C -1.056 174.898 175.900 0.090 0.000 1.211 157 Y CA 0.635 58.767 58.100 0.053 0.000 1.512 157 Y CB 0.795 39.268 38.460 0.022 0.000 1.249 157 Y HN -0.752 7.602 8.280 0.221 0.059 0.549 158 D N 7.747 127.967 120.400 -0.300 0.000 2.412 158 D HA 0.067 nan 4.640 nan 0.000 0.224 158 D C 0.076 176.096 176.300 -0.468 0.000 1.093 158 D CA -1.813 52.032 54.000 -0.258 0.000 0.850 158 D CB 0.796 41.461 40.800 -0.225 0.000 1.046 158 D HN 0.025 8.218 8.370 -0.296 0.000 0.507 159 H N 3.381 122.292 119.070 -0.264 0.000 2.421 159 H HA -0.211 nan 4.556 nan 0.000 0.298 159 H C 1.777 177.058 175.328 -0.079 0.000 1.087 159 H CA 2.346 58.337 56.048 -0.094 0.000 1.330 159 H CB 0.099 29.953 29.762 0.152 0.000 1.388 159 H HN 0.411 8.814 8.280 0.206 0.000 0.526 160 D N 0.045 119.834 120.400 -1.018 0.000 2.123 160 D HA -0.262 nan 4.640 nan 0.000 0.196 160 D C 2.685 178.713 176.300 -0.453 0.000 0.992 160 D CA 3.625 57.188 54.000 -0.729 0.000 0.833 160 D CB -0.092 40.404 40.800 -0.505 0.000 0.954 160 D HN -0.254 7.835 8.370 -0.844 -0.225 0.455 161 V N -1.197 118.409 119.914 -0.514 0.000 2.370 161 V HA -0.278 nan 4.120 nan 0.000 0.252 161 V C 1.185 176.838 176.094 -0.736 0.000 1.068 161 V CA 2.798 64.701 62.300 -0.663 0.000 1.061 161 V CB -0.351 30.904 31.823 -0.948 0.000 0.656 161 V HN -0.412 7.478 8.190 -0.500 0.000 0.455 162 Y N -7.249 112.826 120.300 -0.375 0.000 2.481 162 Y HA 0.268 nan 4.550 nan 0.000 0.247 162 Y C 0.573 176.358 175.900 -0.191 0.000 1.151 162 Y CA -1.099 56.776 58.100 -0.374 0.000 1.238 162 Y CB 0.314 38.266 38.460 -0.845 0.000 1.179 162 Y HN -0.531 7.402 8.280 -0.338 0.145 0.524 163 R N 2.013 122.495 120.500 -0.031 0.000 2.103 163 R HA -0.475 nan 4.340 nan 0.000 0.242 163 R C 1.275 177.605 176.300 0.050 0.000 1.142 163 R CA 4.493 60.619 56.100 0.043 0.000 0.960 163 R CB -0.446 29.853 30.300 -0.003 0.000 0.858 163 R HN -0.385 7.670 8.270 -0.151 0.124 0.439 164 D N -2.295 118.112 120.400 0.012 0.000 2.144 164 D HA -0.246 nan 4.640 nan 0.000 0.200 164 D C 2.130 178.460 176.300 0.050 0.000 0.978 164 D CA 3.840 57.858 54.000 0.028 0.000 0.833 164 D CB -0.485 40.317 40.800 0.004 0.000 0.961 164 D HN 0.227 8.578 8.370 -0.031 0.000 0.470 165 E N 0.933 121.168 120.200 0.059 0.000 2.031 165 E HA -0.316 nan 4.350 nan 0.000 0.193 165 E C 1.802 178.483 176.600 0.134 0.000 0.994 165 E CA 2.741 59.200 56.400 0.098 0.000 0.800 165 E CB -0.059 29.718 29.700 0.129 0.000 0.752 165 E HN -0.687 7.694 8.360 0.036 0.000 0.447 166 A N -0.155 122.767 122.820 0.169 0.000 1.865 166 A HA -0.270 nan 4.320 nan 0.000 0.217 166 A C 2.324 179.932 177.584 0.041 0.000 1.191 166 A CA 3.232 55.380 52.037 0.185 0.000 0.623 166 A CB -0.675 18.471 19.000 0.242 0.000 0.826 166 A HN 0.162 8.410 8.150 0.164 0.000 0.444 167 L N -2.668 118.571 121.223 0.028 0.000 2.083 167 L HA -0.519 nan 4.340 nan 0.000 0.209 167 L C 2.240 179.117 176.870 0.012 0.000 1.083 167 L CA 3.038 57.871 54.840 -0.011 0.000 0.752 167 L CB -0.753 41.370 42.059 0.107 0.000 0.899 167 L HN 0.385 8.657 8.230 0.070 0.000 0.433 168 N N -0.762 117.968 118.700 0.049 0.000 2.058 168 N HA -0.382 nan 4.740 nan 0.000 0.191 168 N C 2.031 177.564 175.510 0.039 0.000 1.037 168 N CA 3.643 56.729 53.050 0.059 0.000 0.848 168 N CB -0.102 38.422 38.487 0.061 0.000 1.021 168 N HN -0.206 8.210 8.380 0.060 0.000 0.422 169 N N -0.894 117.831 118.700 0.042 0.000 2.104 169 N HA -0.267 nan 4.740 nan 0.000 0.190 169 N C 1.870 177.360 175.510 -0.033 0.000 1.024 169 N CA 2.827 55.919 53.050 0.070 0.000 0.853 169 N CB 0.205 38.794 38.487 0.170 0.000 1.008 169 N HN -0.429 7.987 8.380 0.060 0.000 0.424 170 R N -2.176 118.149 120.500 -0.293 0.000 2.075 170 R HA -0.090 nan 4.340 nan 0.000 0.226 170 R C 1.295 177.235 176.300 -0.599 0.000 1.114 170 R CA 2.684 58.295 56.100 -0.815 0.000 0.972 170 R CB 0.479 30.049 30.300 -1.216 0.000 0.869 170 R HN -0.179 7.844 8.270 -0.229 0.110 0.437 171 F N -3.494 116.380 119.950 -0.128 0.000 2.403 171 F HA 0.149 nan 4.527 nan 0.000 0.263 171 F C 1.448 177.230 175.800 -0.030 0.000 1.020 171 F CA 0.705 58.661 58.000 -0.073 0.000 1.091 171 F CB 0.074 39.043 39.000 -0.052 0.000 1.141 171 F HN -0.277 7.896 8.300 -0.211 0.000 0.633 172 Q N -1.785 118.138 119.800 0.205 0.000 2.062 172 Q HA -0.482 nan 4.340 nan 0.000 0.216 172 Q C 2.228 178.280 176.000 0.087 0.000 1.052 172 Q CA 2.784 58.657 55.803 0.118 0.000 0.910 172 Q CB 0.187 28.978 28.738 0.088 0.000 1.043 172 Q HN -0.353 8.055 8.270 0.230 0.000 0.425 173 I N -3.551 117.063 120.570 0.073 0.000 4.792 173 I HA -0.458 nan 4.170 nan 0.000 0.050 173 I C 0.782 176.931 176.117 0.054 0.000 0.633 173 I CA 2.636 63.974 61.300 0.063 0.000 0.487 173 I CB -0.790 37.250 38.000 0.068 0.000 0.488 173 I HN -0.256 7.997 8.210 0.071 0.000 0.159 174 K N -1.779 118.653 120.400 0.053 0.000 2.769 174 K HA 0.202 nan 4.320 nan 0.000 0.155 174 K C -0.299 176.324 176.600 0.038 0.000 1.162 174 K CA -0.077 56.234 56.287 0.041 0.000 1.149 174 K CB 1.281 33.803 32.500 0.037 0.000 0.871 174 K HN 0.200 8.486 8.250 0.061 0.000 0.440 175 G N 0.000 108.827 108.800 0.044 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 45.121 45.100 0.036 0.000 0.502 175 G HN 0.000 8.323 8.290 0.055 0.000 0.925