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 1yrk_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMAPFLRI AFNSYELGSL QAEDEANQPF CAVKMKEALS TERGKTLVQK DATA SEQUENCE KPTMYPEWKS TFDAHIYEGR VIQIVLMRAA EEPVSEVTVG VSVLAERCKK DATA SEQUENCE NNGKAEFWLD LQPQAKVLMS VQYFLE 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.662 174.900 -0.397 0.000 0.946 -2 G CA 0.000 44.943 45.100 -0.262 0.000 0.502 -1 S N -0.154 115.375 115.700 -0.285 0.000 2.535 -1 S HA 0.203 4.673 4.470 0.000 0.000 0.214 -1 S C 0.815 175.360 174.600 -0.092 0.000 0.980 -1 S CA 0.477 58.588 58.200 -0.148 0.000 0.907 -1 S CB -0.243 62.937 63.200 -0.033 0.000 0.790 -1 S HN 0.685 nan 8.310 nan 0.000 0.510 0 H N -0.130 118.969 119.070 0.049 0.000 2.958 0 H HA -0.125 4.431 4.556 0.000 0.000 0.274 0 H C 0.118 175.481 175.328 0.057 0.000 1.184 0 H CA 0.925 57.003 56.048 0.050 0.000 1.143 0 H CB -1.983 27.802 29.762 0.038 0.000 1.297 0 H HN 0.347 nan 8.280 nan 0.000 0.356 1 M N -0.008 119.656 119.600 0.107 0.000 2.154 1 M HA 0.542 5.022 4.480 0.000 0.000 0.251 1 M C 1.340 177.722 176.300 0.137 0.000 1.200 1 M CA -0.420 54.947 55.300 0.112 0.000 0.967 1 M CB 0.235 32.898 32.600 0.104 0.000 1.362 1 M HN 0.211 nan 8.290 nan 0.000 0.522 2 A N 1.750 124.657 122.820 0.144 0.000 2.454 2 A HA 0.469 4.789 4.320 0.000 0.000 0.260 2 A C -2.249 175.510 177.584 0.293 0.000 1.106 2 A CA -0.966 51.178 52.037 0.178 0.000 0.780 2 A CB -1.056 17.981 19.000 0.061 0.000 1.044 2 A HN 0.394 nan 8.150 nan 0.000 0.498 3 P HA 0.444 nan 4.420 nan 0.000 0.270 3 P C -0.601 176.746 177.300 0.078 0.000 1.223 3 P CA 0.292 63.389 63.100 -0.005 0.000 0.785 3 P CB 0.313 31.950 31.700 -0.106 0.000 0.923 4 F N -1.045 118.740 119.950 -0.276 0.000 2.711 4 F HA 0.634 5.161 4.527 0.000 0.000 0.313 4 F C -2.069 173.576 175.800 -0.259 0.000 1.141 4 F CA -1.360 56.497 58.000 -0.239 0.000 0.941 4 F CB 0.798 39.621 39.000 -0.294 0.000 1.349 4 F HN -0.049 nan 8.300 nan 0.000 0.464 5 L N 2.201 123.396 121.223 -0.046 0.000 2.325 5 L HA 0.638 4.978 4.340 0.000 0.000 0.278 5 L C -0.441 176.453 176.870 0.040 0.000 1.023 5 L CA -0.911 53.865 54.840 -0.107 0.000 0.811 5 L CB 1.967 43.984 42.059 -0.069 0.000 1.249 5 L HN 0.775 nan 8.230 nan 0.000 0.431 6 R N 3.131 123.609 120.500 -0.036 0.000 2.343 6 R HA 0.687 5.028 4.340 0.000 0.000 0.320 6 R C -1.296 174.841 176.300 -0.273 0.000 0.956 6 R CA -0.342 55.744 56.100 -0.024 0.000 0.836 6 R CB 0.994 31.430 30.300 0.227 0.000 1.151 6 R HN 0.579 nan 8.270 nan 0.000 0.450 7 I N 2.988 123.203 120.570 -0.590 0.000 2.603 7 I HA 0.663 4.833 4.170 0.000 0.000 0.300 7 I C -0.564 175.049 176.117 -0.840 0.000 1.017 7 I CA -1.003 59.818 61.300 -0.799 0.000 1.098 7 I CB 2.256 39.570 38.000 -1.144 0.000 1.279 7 I HN 0.737 nan 8.210 nan 0.000 0.437 8 A N 4.576 127.010 122.820 -0.643 0.000 2.486 8 A HA 0.773 5.093 4.320 0.000 0.000 0.300 8 A C -1.492 175.819 177.584 -0.455 0.000 1.048 8 A CA -0.388 51.387 52.037 -0.436 0.000 0.696 8 A CB 0.932 19.820 19.000 -0.187 0.000 1.278 8 A HN 0.447 nan 8.150 nan 0.000 0.405 9 F N 2.312 122.334 119.950 0.121 0.000 2.350 9 F HA 0.318 4.844 4.527 -0.000 0.000 0.365 9 F C 1.099 177.091 175.800 0.320 0.000 1.122 9 F CA -0.783 57.339 58.000 0.202 0.000 1.139 9 F CB 1.127 40.271 39.000 0.240 0.000 1.220 9 F HN 0.603 nan 8.300 nan 0.000 0.499 10 N N 0.663 119.522 118.700 0.265 0.000 2.424 10 N HA 0.015 4.755 4.740 0.000 0.000 0.178 10 N C 0.374 175.965 175.510 0.135 0.000 1.060 10 N CA 0.369 53.519 53.050 0.167 0.000 0.901 10 N CB 0.552 39.033 38.487 -0.010 0.000 0.979 10 N HN 0.488 nan 8.380 nan 0.000 0.451 11 S N -1.361 114.417 115.700 0.131 0.000 2.655 11 S HA 0.551 5.021 4.470 0.000 0.000 0.266 11 S C -2.172 172.498 174.600 0.117 0.000 1.149 11 S CA -0.778 57.407 58.200 -0.025 0.000 0.818 11 S CB 0.497 63.645 63.200 -0.086 0.000 1.130 11 S HN 0.200 nan 8.310 nan 0.000 0.476 12 Y N -0.345 119.950 120.300 -0.008 0.000 2.677 12 Y HA 0.801 5.352 4.550 0.001 0.000 0.334 12 Y C -1.662 174.314 175.900 0.127 0.000 1.196 12 Y CA -0.873 57.322 58.100 0.158 0.000 1.059 12 Y CB 0.858 39.265 38.460 -0.088 0.000 1.315 12 Y HN 0.583 nan 8.280 nan 0.000 0.455 13 E N 1.915 122.162 120.200 0.078 0.000 2.260 13 E HA 0.257 4.607 4.350 0.000 0.000 0.266 13 E C -0.493 176.187 176.600 0.132 0.000 0.887 13 E CA -0.770 55.572 56.400 -0.097 0.000 0.777 13 E CB 2.910 32.467 29.700 -0.237 0.000 1.205 13 E HN 0.742 nan 8.360 nan 0.000 0.414 14 L N 2.801 124.140 121.223 0.193 0.000 2.109 14 L HA 0.110 4.450 4.340 0.000 0.000 0.207 14 L C 1.326 178.240 176.870 0.074 0.000 1.086 14 L CA 2.595 57.545 54.840 0.185 0.000 0.760 14 L CB -0.159 42.017 42.059 0.195 0.000 0.910 14 L HN 0.946 nan 8.230 nan 0.000 0.437 15 G N -1.597 107.219 108.800 0.026 0.000 2.175 15 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 15 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 15 G C 0.351 175.253 174.900 0.003 0.000 0.982 15 G CA 0.255 45.354 45.100 -0.002 0.000 0.641 15 G HN 0.540 nan 8.290 nan 0.000 0.527 16 S N -0.041 115.670 115.700 0.018 0.000 2.564 16 S HA 0.755 5.225 4.470 0.000 0.000 0.274 16 S C -0.108 174.504 174.600 0.021 0.000 1.124 16 S CA -0.932 57.278 58.200 0.016 0.000 0.869 16 S CB 1.913 65.125 63.200 0.021 0.000 1.105 16 S HN 0.332 nan 8.310 nan 0.000 0.472 17 L N 2.200 123.431 121.223 0.014 0.000 2.464 17 L HA 0.415 4.755 4.340 0.000 0.000 0.264 17 L C 0.317 177.202 176.870 0.025 0.000 1.199 17 L CA 0.621 55.470 54.840 0.015 0.000 0.818 17 L CB 0.123 42.187 42.059 0.008 0.000 1.102 17 L HN 0.743 nan 8.230 nan 0.000 0.473 18 Q N 0.257 120.074 119.800 0.028 0.000 2.421 18 Q HA 0.612 4.952 4.340 0.000 0.000 0.280 18 Q C -0.706 175.311 176.000 0.029 0.000 1.085 18 Q CA -0.887 54.937 55.803 0.035 0.000 0.807 18 Q CB 2.315 31.085 28.738 0.053 0.000 1.405 18 Q HN 0.748 nan 8.270 nan 0.000 0.419 19 A N 1.559 124.396 122.820 0.029 0.000 2.498 19 A HA 0.158 4.478 4.320 0.000 0.000 0.239 19 A C -0.254 177.345 177.584 0.026 0.000 1.068 19 A CA 0.089 52.141 52.037 0.024 0.000 0.766 19 A CB 0.182 19.196 19.000 0.023 0.000 1.003 19 A HN 0.647 nan 8.150 nan 0.000 0.497 20 E N 0.706 120.919 120.200 0.021 0.000 2.314 20 E HA 0.264 4.614 4.350 0.000 0.000 0.262 20 E C -0.689 175.924 176.600 0.021 0.000 1.093 20 E CA -0.629 55.784 56.400 0.021 0.000 0.908 20 E CB 0.468 30.177 29.700 0.015 0.000 1.091 20 E HN 0.666 nan 8.360 nan 0.000 0.425 21 D N 1.637 122.050 120.400 0.022 0.000 2.697 21 D HA -0.185 4.455 4.640 0.000 0.000 0.235 21 D C -0.714 175.599 176.300 0.022 0.000 1.167 21 D CA 1.257 55.269 54.000 0.021 0.000 0.656 21 D CB -0.665 40.145 40.800 0.016 0.000 1.025 21 D HN 0.445 nan 8.370 nan 0.000 0.419 22 E N -0.920 119.297 120.200 0.028 0.000 2.383 22 E HA 0.557 4.907 4.350 0.000 0.000 0.275 22 E C -0.556 176.068 176.600 0.038 0.000 0.918 22 E CA -0.863 55.555 56.400 0.030 0.000 0.764 22 E CB 1.675 31.393 29.700 0.031 0.000 1.252 22 E HN 0.097 nan 8.360 nan 0.000 0.449 23 A N 2.579 125.421 122.820 0.037 0.000 3.056 23 A HA 0.114 4.434 4.320 0.000 0.000 0.274 23 A C 0.099 177.720 177.584 0.061 0.000 1.661 23 A CA -0.372 51.692 52.037 0.045 0.000 1.363 23 A CB -1.085 17.933 19.000 0.030 0.000 1.139 23 A HN 0.488 nan 8.150 nan 0.000 0.598 24 N N 0.522 119.266 118.700 0.073 0.000 2.338 24 N HA 0.039 4.779 4.740 0.000 0.000 0.251 24 N C 0.013 175.588 175.510 0.108 0.000 1.199 24 N CA -0.326 52.776 53.050 0.087 0.000 0.879 24 N CB -0.098 38.431 38.487 0.069 0.000 1.159 24 N HN 0.636 nan 8.380 nan 0.000 0.514 25 Q N 2.080 121.957 119.800 0.128 0.000 2.297 25 Q HA 0.196 4.536 4.340 0.000 0.000 0.267 25 Q C -2.048 174.061 176.000 0.182 0.000 1.006 25 Q CA -1.454 54.429 55.803 0.134 0.000 0.896 25 Q CB 1.006 29.844 28.738 0.167 0.000 1.186 25 Q HN 0.230 nan 8.270 nan 0.000 0.392 26 P HA 0.151 nan 4.420 nan 0.000 0.274 26 P C -1.043 176.462 177.300 0.341 0.000 1.260 26 P CA -0.018 63.114 63.100 0.054 0.000 0.793 26 P CB 0.374 31.976 31.700 -0.164 0.000 1.048 27 F N -2.721 117.279 119.950 0.082 0.000 2.662 27 F HA 0.575 5.102 4.527 -0.000 0.000 0.312 27 F C -1.281 174.372 175.800 -0.246 0.000 1.113 27 F CA -1.319 56.632 58.000 -0.083 0.000 0.951 27 F CB 0.120 39.070 39.000 -0.083 0.000 1.344 27 F HN 0.201 nan 8.300 nan 0.000 0.462 28 C N 2.053 121.106 119.300 -0.411 0.000 2.365 28 C HA 0.892 5.353 4.460 0.000 0.000 0.351 28 C C 0.363 175.232 174.990 -0.202 0.000 1.240 28 C CA -0.223 58.542 59.018 -0.422 0.000 2.062 28 C CB 0.369 27.713 27.740 -0.661 0.000 2.387 28 C HN 1.004 nan 8.230 nan 0.000 0.537 29 A N 2.705 125.364 122.820 -0.269 0.000 2.331 29 A HA 0.775 5.095 4.320 0.000 0.000 0.320 29 A C -0.894 176.480 177.584 -0.350 0.000 1.138 29 A CA -0.287 51.527 52.037 -0.372 0.000 0.790 29 A CB 0.755 19.602 19.000 -0.256 0.000 1.206 29 A HN 0.717 nan 8.150 nan 0.000 0.470 30 V N 2.974 122.642 119.914 -0.409 0.000 2.487 30 V HA 0.441 4.561 4.120 0.000 0.000 0.298 30 V C -0.350 175.594 176.094 -0.249 0.000 1.028 30 V CA -0.587 61.544 62.300 -0.282 0.000 0.860 30 V CB 1.727 33.324 31.823 -0.377 0.000 0.991 30 V HN 0.876 nan 8.190 nan 0.000 0.427 31 K N 5.382 125.701 120.400 -0.134 0.000 2.450 31 K HA 0.610 4.930 4.320 0.000 0.000 0.257 31 K C -1.021 175.566 176.600 -0.021 0.000 0.953 31 K CA -0.793 55.440 56.287 -0.089 0.000 0.844 31 K CB 1.830 34.287 32.500 -0.071 0.000 1.103 31 K HN 0.437 nan 8.250 nan 0.000 0.429 32 M N 2.757 122.356 119.600 -0.003 0.000 2.211 32 M HA 0.292 4.772 4.480 0.000 0.000 0.356 32 M C -0.218 176.112 176.300 0.050 0.000 1.216 32 M CA 0.062 55.392 55.300 0.050 0.000 1.134 32 M CB 0.357 33.002 32.600 0.075 0.000 1.564 32 M HN 0.400 nan 8.290 nan 0.000 0.463 33 K N 1.606 122.045 120.400 0.065 0.000 2.422 33 K HA 0.499 4.819 4.320 0.000 0.000 0.251 33 K C -0.731 175.917 176.600 0.079 0.000 0.933 33 K CA -0.919 55.404 56.287 0.059 0.000 0.798 33 K CB 2.450 34.975 32.500 0.043 0.000 1.238 33 K HN 0.436 nan 8.250 nan 0.000 0.428 34 E N 0.939 121.182 120.200 0.072 0.000 2.222 34 E HA 0.383 4.734 4.350 0.000 0.000 0.272 34 E C -0.658 175.976 176.600 0.057 0.000 0.982 34 E CA -0.735 55.712 56.400 0.080 0.000 0.842 34 E CB 1.822 31.562 29.700 0.067 0.000 1.144 34 E HN 0.681 nan 8.360 nan 0.000 0.397 35 A N 2.146 125.001 122.820 0.058 0.000 2.363 35 A HA 0.440 4.760 4.320 0.000 0.000 0.270 35 A C -0.649 176.952 177.584 0.029 0.000 1.121 35 A CA -0.376 51.687 52.037 0.043 0.000 0.800 35 A CB 0.135 19.164 19.000 0.047 0.000 1.052 35 A HN 0.350 nan 8.150 nan 0.000 0.493 36 L N 2.330 123.567 121.223 0.022 0.000 2.376 36 L HA 0.640 4.980 4.340 0.000 0.000 0.275 36 L C -0.488 176.390 176.870 0.013 0.000 0.987 36 L CA 0.225 55.073 54.840 0.014 0.000 0.828 36 L CB 1.933 43.999 42.059 0.012 0.000 1.249 36 L HN 0.490 nan 8.230 nan 0.000 0.409 37 S N 2.453 118.159 115.700 0.010 0.000 2.482 37 S HA 0.910 5.380 4.470 0.000 0.000 0.303 37 S C -0.263 174.341 174.600 0.006 0.000 1.091 37 S CA -0.237 57.968 58.200 0.009 0.000 1.057 37 S CB 1.639 64.845 63.200 0.010 0.000 1.031 37 S HN 0.870 nan 8.310 nan 0.000 0.485 38 T N -1.113 113.445 114.554 0.006 0.000 2.654 38 T HA 0.413 4.763 4.350 0.000 0.000 0.289 38 T C 0.474 175.176 174.700 0.004 0.000 1.062 38 T CA -0.772 61.330 62.100 0.004 0.000 1.041 38 T CB 0.922 69.792 68.868 0.003 0.000 1.417 38 T HN 0.447 nan 8.240 nan 0.000 0.510 39 E N 0.300 120.502 120.200 0.003 0.000 2.516 39 E HA -0.050 4.300 4.350 0.000 0.000 0.199 39 E C 0.953 177.555 176.600 0.004 0.000 1.069 39 E CA 0.238 56.640 56.400 0.003 0.000 0.876 39 E CB -0.096 29.606 29.700 0.003 0.000 0.843 39 E HN 0.534 nan 8.360 nan 0.000 0.530 40 R N 0.445 120.947 120.500 0.004 0.000 2.334 40 R HA 0.323 4.663 4.340 0.000 0.000 0.212 40 R C 1.027 177.331 176.300 0.006 0.000 0.897 40 R CA 0.611 56.714 56.100 0.005 0.000 1.056 40 R CB 0.864 31.166 30.300 0.005 0.000 1.046 40 R HN 0.282 nan 8.270 nan 0.000 0.513 41 G N 1.186 109.990 108.800 0.007 0.000 2.318 41 G HA2 -0.157 3.803 3.960 0.000 0.000 0.367 41 G HA3 -0.157 3.803 3.960 0.000 0.000 0.367 41 G C -1.539 173.367 174.900 0.009 0.000 1.260 41 G CA -0.771 44.334 45.100 0.008 0.000 1.055 41 G HN 0.076 nan 8.290 nan 0.000 0.484 42 K N 0.186 120.593 120.400 0.011 0.000 2.221 42 K HA 0.775 5.096 4.320 0.000 0.000 0.258 42 K C 0.119 176.728 176.600 0.015 0.000 0.944 42 K CA 0.107 56.402 56.287 0.014 0.000 0.823 42 K CB 1.587 34.097 32.500 0.016 0.000 1.113 42 K HN 1.130 nan 8.250 nan 0.000 0.431 43 T N 0.051 114.614 114.554 0.016 0.000 2.778 43 T HA 0.512 4.862 4.350 0.000 0.000 0.293 43 T C -0.608 174.105 174.700 0.021 0.000 1.144 43 T CA -0.992 61.118 62.100 0.017 0.000 1.010 43 T CB 0.770 69.646 68.868 0.014 0.000 1.325 43 T HN 0.387 nan 8.240 nan 0.000 0.515 44 L N 0.584 121.820 121.223 0.022 0.000 2.330 44 L HA 0.849 5.189 4.340 0.000 0.000 0.271 44 L C -1.050 175.834 176.870 0.023 0.000 1.013 44 L CA -1.260 53.596 54.840 0.026 0.000 0.816 44 L CB 2.150 44.226 42.059 0.028 0.000 1.287 44 L HN 0.516 nan 8.230 nan 0.000 0.435 45 V N 1.643 121.572 119.914 0.026 0.000 2.623 45 V HA 0.240 4.360 4.120 0.000 0.000 0.304 45 V C -0.535 175.574 176.094 0.025 0.000 1.054 45 V CA -0.618 61.695 62.300 0.021 0.000 0.882 45 V CB 1.776 33.609 31.823 0.018 0.000 1.002 45 V HN 0.749 nan 8.190 nan 0.000 0.424 46 Q N 4.036 123.848 119.800 0.019 0.000 2.377 46 Q HA 0.303 4.643 4.340 0.000 0.000 0.249 46 Q C 0.364 176.374 176.000 0.017 0.000 1.005 46 Q CA -0.496 55.317 55.803 0.018 0.000 0.912 46 Q CB 0.786 29.528 28.738 0.006 0.000 1.223 46 Q HN 0.600 nan 8.270 nan 0.000 0.459 47 K N 2.680 123.095 120.400 0.024 0.000 2.202 47 K HA 0.054 4.374 4.320 0.000 0.000 0.201 47 K C 0.317 176.930 176.600 0.021 0.000 1.051 47 K CA 0.535 56.835 56.287 0.022 0.000 0.977 47 K CB 0.166 32.681 32.500 0.026 0.000 0.792 47 K HN 0.369 nan 8.250 nan 0.000 0.469 48 K N 2.552 122.967 120.400 0.026 0.000 2.276 48 K HA 0.149 4.469 4.320 0.000 0.000 0.283 48 K C -2.492 174.106 176.600 -0.003 0.000 1.044 48 K CA -1.821 54.477 56.287 0.018 0.000 0.944 48 K CB 0.804 33.322 32.500 0.030 0.000 1.012 48 K HN -0.218 nan 8.250 nan 0.000 0.472 49 P HA -0.011 nan 4.420 nan 0.000 0.269 49 P C -0.908 176.358 177.300 -0.057 0.000 1.215 49 P CA -0.128 62.964 63.100 -0.013 0.000 0.780 49 P CB 0.475 32.178 31.700 0.005 0.000 0.898 50 T N 3.120 117.627 114.554 -0.080 0.000 2.934 50 T HA 0.124 4.474 4.350 0.000 0.000 0.306 50 T C 0.507 175.009 174.700 -0.330 0.000 1.042 50 T CA 0.475 62.442 62.100 -0.222 0.000 1.145 50 T CB -0.284 68.438 68.868 -0.242 0.000 0.982 50 T HN 0.245 nan 8.240 nan 0.000 0.544 51 M N 2.627 121.955 119.600 -0.452 0.000 2.423 51 M HA 0.396 4.876 4.480 0.000 0.000 0.335 51 M C -1.030 174.881 176.300 -0.648 0.000 1.177 51 M CA -0.528 54.523 55.300 -0.416 0.000 1.038 51 M CB 1.435 33.798 32.600 -0.395 0.000 1.641 51 M HN 0.586 nan 8.290 nan 0.000 0.455 52 Y N 1.731 121.956 120.300 -0.126 0.000 2.584 52 Y HA 0.320 4.870 4.550 0.000 0.000 0.358 52 Y C -1.955 173.877 175.900 -0.114 0.000 1.028 52 Y CA -2.035 56.012 58.100 -0.088 0.000 1.148 52 Y CB -0.101 38.332 38.460 -0.045 0.000 1.126 52 Y HN 0.388 nan 8.280 nan 0.000 0.658 53 P HA 0.098 nan 4.420 nan 0.000 0.271 53 P C -0.241 177.030 177.300 -0.048 0.000 1.216 53 P CA -0.129 62.953 63.100 -0.030 0.000 0.771 53 P CB 1.439 33.139 31.700 0.001 0.000 0.864 54 E N 1.739 121.937 120.200 -0.005 0.000 2.404 54 E HA 0.017 4.367 4.350 0.000 0.000 0.261 54 E C -0.279 176.340 176.600 0.033 0.000 1.074 54 E CA -0.132 56.262 56.400 -0.009 0.000 0.917 54 E CB 0.357 30.096 29.700 0.064 0.000 0.965 54 E HN 0.406 nan 8.360 nan 0.000 0.433 55 W N 1.691 123.096 121.300 0.175 0.000 2.257 55 W HA -0.017 4.643 4.660 0.001 0.000 0.337 55 W C 0.990 177.596 176.519 0.145 0.000 1.321 55 W CA 0.384 57.847 57.345 0.197 0.000 1.267 55 W CB 0.289 29.866 29.460 0.194 0.000 1.187 55 W HN 0.639 nan 8.180 nan 0.000 0.565 56 K N -0.476 120.152 120.400 0.379 0.000 3.584 56 K HA -0.235 4.085 4.320 0.000 0.000 0.300 56 K C 0.453 177.129 176.600 0.126 0.000 1.285 56 K CA 1.098 57.509 56.287 0.206 0.000 1.008 56 K CB -1.741 30.864 32.500 0.176 0.000 1.271 56 K HN 0.529 nan 8.250 nan 0.000 0.447 57 S N 1.098 116.879 115.700 0.135 0.000 2.601 57 S HA 0.394 4.864 4.470 0.000 0.000 0.271 57 S C 0.345 174.994 174.600 0.083 0.000 1.305 57 S CA -0.077 58.181 58.200 0.097 0.000 1.022 57 S CB 1.539 64.799 63.200 0.100 0.000 0.940 57 S HN 0.252 nan 8.310 nan 0.000 0.525 58 T N -0.051 114.532 114.554 0.048 0.000 2.928 58 T HA 0.727 5.077 4.350 0.000 0.000 0.284 58 T C -0.489 174.268 174.700 0.094 0.000 1.008 58 T CA -0.875 61.217 62.100 -0.015 0.000 1.057 58 T CB 0.447 69.288 68.868 -0.045 0.000 1.018 58 T HN 0.998 nan 8.240 nan 0.000 0.493 59 F N -1.040 118.864 119.950 -0.076 0.000 2.631 59 F HA 0.789 5.316 4.527 0.000 0.000 0.308 59 F C -1.436 174.330 175.800 -0.056 0.000 1.097 59 F CA -1.307 56.653 58.000 -0.068 0.000 0.952 59 F CB 1.134 40.095 39.000 -0.066 0.000 1.307 59 F HN 0.365 nan 8.300 nan 0.000 0.450 60 D N 1.365 121.792 120.400 0.046 0.000 2.228 60 D HA 0.689 5.329 4.640 0.000 0.000 0.247 60 D C -1.053 175.244 176.300 -0.004 0.000 0.995 60 D CA -0.408 53.564 54.000 -0.047 0.000 0.903 60 D CB 2.015 42.682 40.800 -0.223 0.000 1.205 60 D HN 0.954 nan 8.370 nan 0.000 0.459 61 A N 1.406 124.215 122.820 -0.017 0.000 2.446 61 A HA 0.366 4.686 4.320 0.000 0.000 0.282 61 A C -0.970 176.575 177.584 -0.065 0.000 1.102 61 A CA -0.642 51.385 52.037 -0.018 0.000 0.737 61 A CB 0.148 19.186 19.000 0.063 0.000 1.212 61 A HN 0.625 nan 8.150 nan 0.000 0.434 62 H N 0.851 119.841 119.070 -0.133 0.000 2.871 62 H HA 0.283 4.839 4.556 0.000 0.000 0.355 62 H C -0.097 174.911 175.328 -0.533 0.000 1.092 62 H CA 0.915 56.758 56.048 -0.342 0.000 1.420 62 H CB 0.719 30.109 29.762 -0.621 0.000 1.400 62 H HN 0.582 nan 8.280 nan 0.000 0.604 63 I N 4.263 124.681 120.570 -0.253 0.000 2.297 63 I HA 0.121 4.291 4.170 0.000 0.000 0.291 63 I C -0.867 175.161 176.117 -0.148 0.000 1.033 63 I CA -0.184 61.028 61.300 -0.148 0.000 1.253 63 I CB 0.034 38.054 38.000 0.034 0.000 1.396 63 I HN 0.413 nan 8.210 nan 0.000 0.476 64 Y N 3.278 123.648 120.300 0.116 0.000 2.499 64 Y HA 0.357 4.907 4.550 0.000 0.000 0.347 64 Y C 0.260 176.201 175.900 0.069 0.000 0.987 64 Y CA -1.871 56.278 58.100 0.081 0.000 1.044 64 Y CB 1.106 39.607 38.460 0.067 0.000 1.245 64 Y HN 0.459 nan 8.280 nan 0.000 0.461 65 E N 0.986 121.320 120.200 0.225 0.000 2.558 65 E HA 0.317 4.667 4.350 0.000 0.000 0.255 65 E C 1.166 177.840 176.600 0.124 0.000 0.968 65 E CA 1.739 58.221 56.400 0.136 0.000 0.939 65 E CB -0.105 29.653 29.700 0.097 0.000 0.921 65 E HN 0.828 nan 8.360 nan 0.000 0.477 66 G N 4.171 113.031 108.800 0.100 0.000 2.212 66 G HA2 -0.404 3.556 3.960 0.000 0.000 0.266 66 G HA3 -0.404 3.556 3.960 0.000 0.000 0.266 66 G C 0.469 175.428 174.900 0.098 0.000 0.978 66 G CA 0.380 45.531 45.100 0.085 0.000 0.632 66 G HN 0.653 nan 8.290 nan 0.000 0.537 67 R N 0.385 120.963 120.500 0.130 0.000 2.590 67 R HA 0.474 4.814 4.340 0.000 0.000 0.274 67 R C 0.684 177.047 176.300 0.104 0.000 1.061 67 R CA 0.483 56.664 56.100 0.136 0.000 1.081 67 R CB 0.595 31.004 30.300 0.182 0.000 0.984 67 R HN 0.741 nan 8.270 nan 0.000 0.448 68 V N 2.375 122.347 119.914 0.096 0.000 3.001 68 V HA 0.641 4.761 4.120 0.000 0.000 0.314 68 V C -0.483 175.668 176.094 0.095 0.000 1.099 68 V CA -1.101 61.252 62.300 0.089 0.000 0.989 68 V CB 1.907 33.773 31.823 0.073 0.000 1.040 68 V HN 0.817 nan 8.190 nan 0.000 0.434 69 I N 2.004 122.638 120.570 0.106 0.000 2.418 69 I HA 0.530 4.700 4.170 0.000 0.000 0.287 69 I C -0.498 175.680 176.117 0.103 0.000 1.008 69 I CA -0.417 60.956 61.300 0.122 0.000 1.104 69 I CB 1.570 39.683 38.000 0.188 0.000 1.264 69 I HN 1.034 nan 8.210 nan 0.000 0.438 70 Q N 7.968 127.806 119.800 0.062 0.000 2.290 70 Q HA 0.552 4.892 4.340 0.000 0.000 0.259 70 Q C -1.682 174.321 176.000 0.005 0.000 0.941 70 Q CA -0.684 55.138 55.803 0.032 0.000 0.912 70 Q CB 1.607 30.347 28.738 0.004 0.000 1.244 70 Q HN 0.718 nan 8.270 nan 0.000 0.441 71 I N 4.367 124.935 120.570 -0.004 0.000 2.382 71 I HA 0.328 4.498 4.170 0.000 0.000 0.286 71 I C -0.926 175.115 176.117 -0.125 0.000 1.002 71 I CA -0.943 60.304 61.300 -0.087 0.000 1.135 71 I CB 1.830 39.778 38.000 -0.086 0.000 1.288 71 I HN 0.353 nan 8.210 nan 0.000 0.448 72 V N 6.928 126.738 119.914 -0.174 0.000 2.409 72 V HA 0.307 4.427 4.120 0.000 0.000 0.291 72 V C -0.209 175.752 176.094 -0.222 0.000 1.020 72 V CA -0.722 61.483 62.300 -0.159 0.000 0.848 72 V CB 1.814 33.556 31.823 -0.135 0.000 0.990 72 V HN 0.432 nan 8.190 nan 0.000 0.430 73 L N 6.883 127.997 121.223 -0.182 0.000 2.313 73 L HA 0.494 4.835 4.340 0.000 0.000 0.282 73 L C -0.081 176.628 176.870 -0.267 0.000 1.092 73 L CA 0.425 55.143 54.840 -0.203 0.000 0.831 73 L CB 0.743 42.753 42.059 -0.081 0.000 1.159 73 L HN 0.510 nan 8.230 nan 0.000 0.442 74 M N 5.314 124.621 119.600 -0.488 0.000 2.238 74 M HA 0.327 4.807 4.480 0.000 0.000 0.350 74 M C 0.912 176.898 176.300 -0.525 0.000 1.138 74 M CA -0.044 54.883 55.300 -0.622 0.000 1.040 74 M CB 1.343 33.226 32.600 -1.195 0.000 1.639 74 M HN 0.673 nan 8.290 nan 0.000 0.451 75 R N 1.423 121.775 120.500 -0.247 0.000 2.173 75 R HA 0.388 4.728 4.340 0.000 0.000 0.208 75 R C 0.010 176.328 176.300 0.029 0.000 1.035 75 R CA 0.943 56.992 56.100 -0.086 0.000 1.004 75 R CB 0.545 30.824 30.300 -0.034 0.000 0.917 75 R HN 0.825 nan 8.270 nan 0.000 0.462 76 A N -0.697 122.145 122.820 0.038 0.000 2.515 76 A HA 0.575 4.895 4.320 0.000 0.000 0.292 76 A C -1.507 176.205 177.584 0.214 0.000 1.065 76 A CA -0.384 51.790 52.037 0.229 0.000 0.641 76 A CB 0.138 19.212 19.000 0.125 0.000 1.306 76 A HN 0.212 nan 8.150 nan 0.000 0.441 77 A N -0.056 122.909 122.820 0.242 0.000 2.540 77 A HA 0.477 4.798 4.320 0.000 0.000 0.239 77 A C 0.748 178.383 177.584 0.085 0.000 1.061 77 A CA 1.277 53.413 52.037 0.166 0.000 0.758 77 A CB -0.776 18.267 19.000 0.072 0.000 0.991 77 A HN 1.505 nan 8.150 nan 0.000 0.502 78 E N -0.562 119.681 120.200 0.071 0.000 3.370 78 E HA -0.233 4.117 4.350 0.000 0.000 0.291 78 E C 0.051 176.662 176.600 0.020 0.000 0.916 78 E CA 1.462 57.886 56.400 0.040 0.000 0.981 78 E CB -1.114 28.605 29.700 0.031 0.000 1.498 78 E HN 0.849 nan 8.360 nan 0.000 0.452 79 E N 0.557 120.763 120.200 0.010 0.000 2.873 79 E HA 0.241 4.592 4.350 0.000 0.000 0.232 79 E C -2.785 173.781 176.600 -0.057 0.000 1.123 79 E CA -2.332 54.060 56.400 -0.014 0.000 0.809 79 E CB 1.010 30.710 29.700 0.001 0.000 1.366 79 E HN -0.103 nan 8.360 nan 0.000 0.400 80 P HA 0.011 nan 4.420 nan 0.000 0.275 80 P C 0.283 177.541 177.300 -0.069 0.000 1.228 80 P CA -0.279 62.767 63.100 -0.089 0.000 0.786 80 P CB 1.593 33.254 31.700 -0.064 0.000 0.927 81 V N 0.457 120.322 119.914 -0.081 0.000 2.672 81 V HA 0.075 4.195 4.120 0.000 0.000 0.242 81 V C 0.855 176.930 176.094 -0.033 0.000 1.059 81 V CA 1.642 63.913 62.300 -0.048 0.000 1.081 81 V CB -0.147 31.648 31.823 -0.045 0.000 0.752 81 V HN 0.825 nan 8.190 nan 0.000 0.472 82 S N 0.022 115.697 115.700 -0.042 0.000 2.636 82 S HA 0.689 5.160 4.470 0.000 0.000 0.266 82 S C -1.414 173.165 174.600 -0.034 0.000 1.147 82 S CA -0.660 57.526 58.200 -0.024 0.000 0.815 82 S CB 2.643 65.841 63.200 -0.003 0.000 1.119 82 S HN 0.538 nan 8.310 nan 0.000 0.470 83 E N -0.961 119.229 120.200 -0.017 0.000 2.437 83 E HA 0.827 5.177 4.350 0.000 0.000 0.280 83 E C -1.740 174.865 176.600 0.008 0.000 1.044 83 E CA -1.024 55.364 56.400 -0.019 0.000 0.826 83 E CB 1.507 31.190 29.700 -0.028 0.000 1.358 83 E HN 1.362 nan 8.360 nan 0.000 0.459 84 V N -0.002 119.922 119.914 0.016 0.000 3.048 84 V HA 0.740 4.860 4.120 0.000 0.000 0.303 84 V C -1.602 174.522 176.094 0.051 0.000 1.214 84 V CA -0.089 62.238 62.300 0.044 0.000 0.984 84 V CB 2.485 34.352 31.823 0.074 0.000 1.054 84 V HN 0.906 nan 8.190 nan 0.000 0.430 85 T N 4.780 119.368 114.554 0.057 0.000 2.841 85 T HA 0.728 5.078 4.350 0.000 0.000 0.283 85 T C -1.202 173.544 174.700 0.077 0.000 1.000 85 T CA -0.377 61.761 62.100 0.063 0.000 0.977 85 T CB 1.542 70.438 68.868 0.046 0.000 0.979 85 T HN 0.924 nan 8.240 nan 0.000 0.446 86 V N 2.000 121.971 119.914 0.094 0.000 2.971 86 V HA 0.829 4.949 4.120 0.000 0.000 0.309 86 V C 0.131 176.281 176.094 0.093 0.000 1.130 86 V CA -0.500 61.858 62.300 0.096 0.000 0.964 86 V CB 2.024 33.922 31.823 0.125 0.000 1.029 86 V HN 1.035 nan 8.190 nan 0.000 0.427 87 G N 3.414 112.261 108.800 0.078 0.000 2.398 87 G HA2 0.359 4.319 3.960 0.000 0.000 0.246 87 G HA3 0.359 4.319 3.960 0.000 0.000 0.246 87 G C 0.909 175.859 174.900 0.083 0.000 1.289 87 G CA 0.330 45.475 45.100 0.075 0.000 0.869 87 G HN 0.945 nan 8.290 nan 0.000 0.543 88 V N 2.341 122.307 119.914 0.085 0.000 2.407 88 V HA -0.225 3.896 4.120 0.000 0.000 0.248 88 V C 3.077 179.215 176.094 0.073 0.000 1.055 88 V CA 2.475 64.824 62.300 0.082 0.000 1.049 88 V CB -0.539 31.326 31.823 0.070 0.000 0.662 88 V HN 0.911 nan 8.190 nan 0.000 0.455 89 S N -0.235 115.506 115.700 0.069 0.000 2.419 89 S HA -0.145 4.325 4.470 0.000 0.000 0.233 89 S C 1.914 176.537 174.600 0.038 0.000 1.016 89 S CA 1.437 59.672 58.200 0.059 0.000 0.974 89 S CB -0.524 62.710 63.200 0.056 0.000 0.786 89 S HN 0.345 nan 8.310 nan 0.000 0.492 90 V N 2.304 122.242 119.914 0.039 0.000 2.295 90 V HA -0.109 4.011 4.120 0.000 0.000 0.246 90 V C 2.530 178.633 176.094 0.016 0.000 1.049 90 V CA 1.732 64.043 62.300 0.019 0.000 1.024 90 V CB -0.842 30.997 31.823 0.026 0.000 0.648 90 V HN 0.479 nan 8.190 nan 0.000 0.447 91 L N 0.022 121.280 121.223 0.057 0.000 2.093 91 L HA -0.115 4.225 4.340 0.000 0.000 0.208 91 L C 2.748 179.650 176.870 0.052 0.000 1.085 91 L CA 1.420 56.312 54.840 0.086 0.000 0.755 91 L CB -0.874 41.267 42.059 0.136 0.000 0.904 91 L HN 0.357 nan 8.230 nan 0.000 0.435 92 A N -0.147 122.704 122.820 0.053 0.000 1.877 92 A HA -0.188 4.132 4.320 0.000 0.000 0.216 92 A C 2.222 179.767 177.584 -0.064 0.000 1.186 92 A CA 1.441 53.512 52.037 0.057 0.000 0.620 92 A CB -0.352 18.723 19.000 0.125 0.000 0.822 92 A HN 0.310 nan 8.150 nan 0.000 0.443 93 E N -0.458 119.706 120.200 -0.061 0.000 2.110 93 E HA -0.191 4.160 4.350 0.000 0.000 0.193 93 E C 2.107 178.644 176.600 -0.106 0.000 0.988 93 E CA 1.144 57.484 56.400 -0.100 0.000 0.804 93 E CB -0.366 29.293 29.700 -0.068 0.000 0.745 93 E HN 0.677 nan 8.360 nan 0.000 0.458 94 R N 0.128 120.578 120.500 -0.084 0.000 2.096 94 R HA -0.107 4.233 4.340 0.000 0.000 0.235 94 R C 2.335 178.586 176.300 -0.082 0.000 1.127 94 R CA 1.527 57.567 56.100 -0.100 0.000 0.968 94 R CB -0.264 29.953 30.300 -0.138 0.000 0.861 94 R HN 0.159 nan 8.270 nan 0.000 0.440 95 C N 0.561 119.819 119.300 -0.069 0.000 2.453 95 C HA -0.003 4.457 4.460 0.000 0.000 0.277 95 C C 2.328 177.231 174.990 -0.146 0.000 1.262 95 C CA 0.746 59.715 59.018 -0.082 0.000 1.718 95 C CB -0.559 27.143 27.740 -0.064 0.000 2.031 95 C HN 0.513 nan 8.230 nan 0.000 0.480 96 K N 0.792 121.058 120.400 -0.225 0.000 2.103 96 K HA -0.154 4.166 4.320 0.000 0.000 0.207 96 K C 1.870 178.370 176.600 -0.166 0.000 1.048 96 K CA 1.263 57.389 56.287 -0.268 0.000 0.930 96 K CB -0.166 32.130 32.500 -0.341 0.000 0.716 96 K HN 0.511 nan 8.250 nan 0.000 0.444 97 K N 0.397 120.719 120.400 -0.129 0.000 2.486 97 K HA -0.049 4.272 4.320 0.000 0.000 0.194 97 K C 0.562 177.115 176.600 -0.078 0.000 1.033 97 K CA 0.467 56.697 56.287 -0.095 0.000 1.004 97 K CB 0.061 32.510 32.500 -0.085 0.000 0.798 97 K HN 0.003 nan 8.250 nan 0.000 0.495 98 N N 0.895 119.546 118.700 -0.081 0.000 2.610 98 N HA 0.068 4.808 4.740 0.000 0.000 0.307 98 N C -1.077 174.394 175.510 -0.065 0.000 1.813 98 N CA -0.140 52.873 53.050 -0.060 0.000 0.901 98 N CB -0.045 38.416 38.487 -0.044 0.000 1.354 98 N HN -0.008 nan 8.380 nan 0.000 0.491 99 N N 0.514 119.169 118.700 -0.074 0.000 2.741 99 N HA -0.192 4.548 4.740 0.000 0.000 0.250 99 N C 0.684 176.140 175.510 -0.089 0.000 1.115 99 N CA 1.382 54.389 53.050 -0.071 0.000 0.724 99 N CB -1.318 37.139 38.487 -0.051 0.000 1.090 99 N HN 0.696 nan 8.380 nan 0.000 0.558 100 G N -0.617 108.113 108.800 -0.115 0.000 2.176 100 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 100 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 100 G C -0.107 174.697 174.900 -0.159 0.000 0.979 100 G CA 0.872 45.889 45.100 -0.138 0.000 0.641 100 G HN 0.675 nan 8.290 nan 0.000 0.530 101 K N -0.374 119.957 120.400 -0.114 0.000 2.546 101 K HA 0.740 5.060 4.320 0.000 0.000 0.264 101 K C -1.142 175.435 176.600 -0.038 0.000 0.937 101 K CA -0.129 56.096 56.287 -0.103 0.000 0.833 101 K CB 1.793 34.227 32.500 -0.110 0.000 1.378 101 K HN 1.118 nan 8.250 nan 0.000 0.432 102 A N 2.380 125.202 122.820 0.003 0.000 2.549 102 A HA 0.584 4.904 4.320 0.000 0.000 0.297 102 A C -1.780 175.856 177.584 0.088 0.000 1.061 102 A CA -0.591 51.510 52.037 0.107 0.000 0.690 102 A CB 1.937 21.071 19.000 0.223 0.000 1.287 102 A HN 0.740 nan 8.150 nan 0.000 0.402 103 E N 0.740 121.005 120.200 0.107 0.000 2.281 103 E HA 0.651 5.001 4.350 0.000 0.000 0.266 103 E C -1.486 175.104 176.600 -0.016 0.000 0.893 103 E CA -0.412 55.924 56.400 -0.106 0.000 0.798 103 E CB 1.017 30.641 29.700 -0.126 0.000 1.245 103 E HN 0.852 nan 8.360 nan 0.000 0.410 104 F N 0.748 120.624 119.950 -0.123 0.000 2.686 104 F HA 0.654 5.180 4.527 -0.000 0.000 0.311 104 F C -1.548 174.194 175.800 -0.097 0.000 1.128 104 F CA -1.464 56.484 58.000 -0.086 0.000 0.946 104 F CB 0.682 39.691 39.000 0.016 0.000 1.336 104 F HN 0.226 nan 8.300 nan 0.000 0.457 105 W N 2.488 123.944 121.300 0.260 0.000 2.272 105 W HA 0.607 5.267 4.660 -0.001 0.000 0.318 105 W C -0.860 175.842 176.519 0.306 0.000 1.255 105 W CA -0.532 56.925 57.345 0.186 0.000 1.200 105 W CB 1.512 31.051 29.460 0.133 0.000 1.170 105 W HN 0.494 nan 8.180 nan 0.000 0.549 106 L N 4.963 126.481 121.223 0.493 0.000 2.325 106 L HA 0.405 4.745 4.340 0.000 0.000 0.281 106 L C -0.543 176.511 176.870 0.306 0.000 1.004 106 L CA -0.452 54.629 54.840 0.402 0.000 0.823 106 L CB 0.548 42.817 42.059 0.349 0.000 1.236 106 L HN 0.282 nan 8.230 nan 0.000 0.415 107 D N 4.596 125.134 120.400 0.230 0.000 2.304 107 D HA 0.343 4.983 4.640 0.000 0.000 0.250 107 D C -0.328 176.044 176.300 0.120 0.000 1.107 107 D CA 0.038 54.129 54.000 0.152 0.000 0.885 107 D CB 1.744 42.605 40.800 0.102 0.000 1.192 107 D HN 0.284 nan 8.370 nan 0.000 0.436 108 L N 1.820 123.100 121.223 0.094 0.000 2.332 108 L HA 0.325 4.665 4.340 0.000 0.000 0.269 108 L C 0.077 176.973 176.870 0.043 0.000 1.016 108 L CA -0.598 54.281 54.840 0.064 0.000 0.809 108 L CB 1.235 43.325 42.059 0.052 0.000 1.280 108 L HN 0.170 nan 8.230 nan 0.000 0.447 109 Q N 1.962 121.780 119.800 0.029 0.000 2.365 109 Q HA 0.443 4.783 4.340 0.000 0.000 0.269 109 Q C -1.948 174.058 176.000 0.010 0.000 1.061 109 Q CA -1.535 54.280 55.803 0.020 0.000 0.816 109 Q CB 2.054 30.804 28.738 0.020 0.000 1.325 109 Q HN 0.238 nan 8.270 nan 0.000 0.446 110 P HA -0.075 nan 4.420 nan 0.000 0.245 110 P C -0.732 176.574 177.300 0.010 0.000 1.212 110 P CA 0.687 63.792 63.100 0.008 0.000 0.774 110 P CB 0.673 32.376 31.700 0.005 0.000 0.999 111 Q N -1.796 118.012 119.800 0.013 0.000 2.685 111 Q HA 0.584 4.924 4.340 0.000 0.000 0.301 111 Q C -1.508 174.509 176.000 0.029 0.000 0.924 111 Q CA -0.892 54.920 55.803 0.015 0.000 0.755 111 Q CB 1.246 29.990 28.738 0.010 0.000 1.470 111 Q HN 0.013 nan 8.270 nan 0.000 0.434 112 A N 0.143 122.982 122.820 0.032 0.000 2.697 112 A HA 0.070 4.390 4.320 0.000 0.000 0.677 112 A C -1.192 176.443 177.584 0.086 0.000 0.304 112 A CA 0.505 52.579 52.037 0.063 0.000 0.117 112 A CB -1.069 17.986 19.000 0.093 0.000 3.916 112 A HN 1.201 nan 8.150 nan 0.000 0.544 113 K N -0.986 119.499 120.400 0.142 0.000 2.551 113 K HA 0.816 5.137 4.320 0.000 0.000 0.269 113 K C -0.653 176.211 176.600 0.441 0.000 0.949 113 K CA -0.471 55.961 56.287 0.241 0.000 0.849 113 K CB 2.084 34.684 32.500 0.167 0.000 1.411 113 K HN 2.101 nan 8.250 nan 0.000 0.432 114 V N -0.807 119.398 119.914 0.485 0.000 2.735 114 V HA 0.597 4.718 4.120 0.000 0.000 0.310 114 V C -0.938 175.352 176.094 0.327 0.000 1.061 114 V CA -1.107 61.477 62.300 0.472 0.000 0.913 114 V CB 1.514 33.499 31.823 0.270 0.000 1.005 114 V HN 0.769 nan 8.190 nan 0.000 0.428 115 L N 4.917 126.107 121.223 -0.056 0.000 2.255 115 L HA 0.645 4.985 4.340 0.000 0.000 0.289 115 L C -0.248 176.480 176.870 -0.236 0.000 1.046 115 L CA -0.227 54.226 54.840 -0.645 0.000 0.816 115 L CB 0.906 42.224 42.059 -1.236 0.000 1.197 115 L HN 0.964 nan 8.230 nan 0.000 0.427 116 M N 4.203 123.585 119.600 -0.362 0.000 2.268 116 M HA 0.414 4.894 4.480 0.000 0.000 0.344 116 M C -0.503 175.469 176.300 -0.546 0.000 1.106 116 M CA -0.131 54.950 55.300 -0.364 0.000 1.010 116 M CB 1.495 33.882 32.600 -0.356 0.000 1.649 116 M HN 0.692 nan 8.290 nan 0.000 0.443 117 S N 4.269 119.735 115.700 -0.390 0.000 2.442 117 S HA 0.737 5.207 4.470 0.000 0.000 0.297 117 S C -1.206 173.212 174.600 -0.302 0.000 1.131 117 S CA -0.614 57.402 58.200 -0.307 0.000 1.092 117 S CB 0.766 63.835 63.200 -0.217 0.000 0.998 117 S HN 0.582 nan 8.310 nan 0.000 0.478 118 V N 5.347 125.133 119.914 -0.213 0.000 2.709 118 V HA 0.543 4.663 4.120 0.000 0.000 0.308 118 V C -0.724 175.273 176.094 -0.161 0.000 1.062 118 V CA -0.799 61.397 62.300 -0.174 0.000 0.901 118 V CB 1.790 33.578 31.823 -0.058 0.000 1.003 118 V HN 0.902 nan 8.190 nan 0.000 0.425 119 Q N 2.429 122.092 119.800 -0.229 0.000 2.356 119 Q HA 0.540 4.880 4.340 0.000 0.000 0.270 119 Q C -1.714 173.987 176.000 -0.498 0.000 1.058 119 Q CA -0.713 54.857 55.803 -0.389 0.000 0.802 119 Q CB 3.228 31.661 28.738 -0.508 0.000 1.303 119 Q HN 0.792 nan 8.270 nan 0.000 0.444 120 Y N 2.236 122.145 120.300 -0.652 0.000 2.328 120 Y HA 0.559 5.109 4.550 0.000 0.000 0.337 120 Y C -1.589 173.822 175.900 -0.816 0.000 1.008 120 Y CA -0.618 57.140 58.100 -0.571 0.000 1.129 120 Y CB 0.605 38.867 38.460 -0.330 0.000 1.185 120 Y HN 0.511 nan 8.280 nan 0.000 0.476 121 F N 5.582 124.941 119.950 -0.985 0.000 2.563 121 F HA 0.538 5.065 4.527 0.000 0.000 0.316 121 F C -0.857 174.403 175.800 -0.899 0.000 1.076 121 F CA -1.024 56.456 58.000 -0.866 0.000 0.921 121 F CB 1.591 39.944 39.000 -1.079 0.000 1.209 121 F HN 0.316 nan 8.300 nan 0.000 0.462 122 L N 1.481 122.593 121.223 -0.184 0.000 2.375 122 L HA 0.574 4.914 4.340 0.000 0.000 0.268 122 L C -0.149 176.723 176.870 0.002 0.000 1.058 122 L CA -0.571 54.214 54.840 -0.092 0.000 0.803 122 L CB 1.916 43.984 42.059 0.014 0.000 1.212 122 L HN 0.675 nan 8.230 nan 0.000 0.451 123 E N 0.000 120.239 120.200 0.066 0.000 2.725 123 E HA 0.000 4.350 4.350 0.000 0.000 0.291 123 E CA 0.000 56.459 56.400 0.098 0.000 0.976 123 E CB 0.000 29.830 29.700 0.217 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440