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 2f73_1_D DATA FIRST_RESID -7 DATA SEQUENCE TENLYFQSMS FSGKYQLQSQ ENFEAFMKAI GLPEELIQKG KDIKGVSEIV DATA SEQUENCE QNGKHFKFTI TAGSKVIQNE FTVGEECELE TMTGEKVKTV VQLEGDNKLV DATA SEQUENCE TTFKNIKSVT ELNGDIITNT MTLGDIVFKR ISKRI 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 -7 T HA 0.000 nan 4.350 nan 0.000 0.228 -7 T C 0.000 174.681 174.700 -0.032 0.000 1.109 -7 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 -7 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 -6 E N 2.446 122.618 120.200 -0.045 0.000 2.437 -6 E HA 0.493 4.843 4.350 0.000 0.000 0.280 -6 E C -1.490 175.031 176.600 -0.131 0.000 1.044 -6 E CA -1.215 55.131 56.400 -0.091 0.000 0.826 -6 E CB 1.116 30.757 29.700 -0.098 0.000 1.358 -6 E HN 0.604 nan 8.360 nan 0.000 0.459 -5 N N 1.209 119.750 118.700 -0.265 0.000 2.361 -5 N HA 0.408 5.148 4.740 0.000 0.000 0.302 -5 N C -0.894 174.321 175.510 -0.493 0.000 1.074 -5 N CA -0.767 52.029 53.050 -0.422 0.000 0.850 -5 N CB 1.734 39.699 38.487 -0.870 0.000 1.228 -5 N HN 0.275 nan 8.380 nan 0.000 0.491 -4 L N 2.170 123.207 121.223 -0.310 0.000 2.371 -4 L HA 0.321 4.661 4.340 0.000 0.000 0.262 -4 L C -0.652 175.979 176.870 -0.398 0.000 1.054 -4 L CA -0.430 54.178 54.840 -0.386 0.000 0.924 -4 L CB -0.291 41.703 42.059 -0.108 0.000 1.295 -4 L HN 0.464 nan 8.230 nan 0.000 0.441 -3 Y N 2.207 122.231 120.300 -0.459 0.000 2.425 -3 Y HA 0.381 4.931 4.550 0.000 0.000 0.347 -3 Y C 0.191 175.829 175.900 -0.437 0.000 0.976 -3 Y CA -0.812 57.109 58.100 -0.299 0.000 1.190 -3 Y CB 0.582 38.961 38.460 -0.135 0.000 1.136 -3 Y HN 0.297 nan 8.280 nan 0.000 0.517 -2 F N 1.269 121.343 119.950 0.208 0.000 2.461 -2 F HA 0.509 5.037 4.527 0.000 0.000 0.337 -2 F C -0.077 175.792 175.800 0.116 0.000 1.079 -2 F CA -0.977 57.105 58.000 0.137 0.000 1.032 -2 F CB 1.076 40.148 39.000 0.120 0.000 1.327 -2 F HN 0.255 nan 8.300 nan 0.000 0.491 -1 Q N 0.387 120.382 119.800 0.324 0.000 2.313 -1 Q HA 0.374 4.714 4.340 0.000 0.000 0.255 -1 Q C -1.300 174.821 176.000 0.202 0.000 0.944 -1 Q CA -0.640 55.289 55.803 0.209 0.000 0.881 -1 Q CB 2.541 31.363 28.738 0.141 0.000 1.375 -1 Q HN 0.797 nan 8.270 nan 0.000 0.422 0 S N 1.473 117.297 115.700 0.206 0.000 2.766 0 S HA 0.582 5.052 4.470 0.000 0.000 0.307 0 S C 0.744 175.433 174.600 0.149 0.000 1.121 0 S CA -0.773 57.559 58.200 0.221 0.000 0.980 0 S CB 1.145 64.563 63.200 0.364 0.000 1.159 0 S HN 0.491 nan 8.310 nan 0.000 0.546 1 M N 1.161 120.812 119.600 0.086 0.000 2.987 1 M HA 0.284 4.764 4.480 0.000 0.000 0.270 1 M C 0.806 177.106 176.300 -0.001 0.000 1.241 1 M CA 1.127 56.410 55.300 -0.029 0.000 1.051 1 M CB -1.380 31.105 32.600 -0.192 0.000 1.011 1 M HN 0.867 nan 8.290 nan 0.000 0.566 2 S N -1.049 114.597 115.700 -0.091 0.000 2.888 2 S HA 0.232 4.702 4.470 0.000 0.000 0.145 2 S C -0.037 174.571 174.600 0.014 0.000 0.705 2 S CA -0.515 57.699 58.200 0.023 0.000 0.891 2 S CB -0.877 62.325 63.200 0.002 0.000 1.592 2 S HN 0.272 nan 8.310 nan 0.000 0.514 3 F N 1.550 121.557 119.950 0.095 0.000 2.481 3 F HA 0.011 4.538 4.527 0.000 0.000 0.297 3 F C 1.782 177.693 175.800 0.184 0.000 1.095 3 F CA 0.571 58.664 58.000 0.155 0.000 1.465 3 F CB 0.024 39.138 39.000 0.190 0.000 1.098 3 F HN 0.383 nan 8.300 nan 0.000 0.585 4 S N 0.249 116.066 115.700 0.194 0.000 2.544 4 S HA 0.435 4.905 4.470 0.000 0.000 0.290 4 S C 0.523 175.182 174.600 0.099 0.000 1.276 4 S CA 0.517 58.783 58.200 0.110 0.000 1.075 4 S CB -0.004 63.202 63.200 0.011 0.000 0.849 4 S HN 0.621 nan 8.310 nan 0.000 0.494 5 G N 3.420 112.273 108.800 0.088 0.000 2.359 5 G HA2 0.167 4.127 3.960 0.000 0.000 0.314 5 G HA3 0.167 4.127 3.960 0.000 0.000 0.314 5 G C -2.040 172.802 174.900 -0.096 0.000 1.364 5 G CA -1.095 43.954 45.100 -0.085 0.000 0.978 5 G HN 0.559 nan 8.290 nan 0.000 0.615 6 K N -0.271 119.988 120.400 -0.234 0.000 2.159 6 K HA 0.696 5.016 4.320 0.000 0.000 0.266 6 K C -1.360 175.063 176.600 -0.296 0.000 0.975 6 K CA -0.424 55.804 56.287 -0.097 0.000 0.865 6 K CB 1.286 33.765 32.500 -0.036 0.000 1.087 6 K HN 0.440 nan 8.250 nan 0.000 0.446 7 Y N 1.091 121.423 120.300 0.053 0.000 2.328 7 Y HA 0.245 4.795 4.550 0.000 0.000 0.336 7 Y C -0.100 175.827 175.900 0.044 0.000 0.960 7 Y CA -1.085 57.044 58.100 0.048 0.000 1.134 7 Y CB 1.765 40.263 38.460 0.063 0.000 1.166 7 Y HN 0.415 nan 8.280 nan 0.000 0.464 8 Q N 3.230 123.112 119.800 0.137 0.000 2.295 8 Q HA 0.308 4.648 4.340 0.000 0.000 0.259 8 Q C -1.234 174.825 176.000 0.099 0.000 0.976 8 Q CA -0.542 55.316 55.803 0.091 0.000 0.923 8 Q CB 0.825 29.590 28.738 0.044 0.000 1.185 8 Q HN 0.717 nan 8.270 nan 0.000 0.410 9 L N 4.536 125.809 121.223 0.084 0.000 2.455 9 L HA 0.101 4.441 4.340 0.000 0.000 0.272 9 L C 0.432 177.320 176.870 0.030 0.000 1.174 9 L CA 1.121 55.998 54.840 0.062 0.000 0.869 9 L CB 0.579 42.669 42.059 0.051 0.000 1.130 9 L HN 0.979 nan 8.230 nan 0.000 0.474 10 Q N 2.147 121.960 119.800 0.021 0.000 2.519 10 Q HA 0.260 4.601 4.340 0.000 0.000 0.248 10 Q C 0.253 176.243 176.000 -0.017 0.000 0.804 10 Q CA -0.118 55.686 55.803 0.003 0.000 0.979 10 Q CB 0.283 29.029 28.738 0.013 0.000 1.282 10 Q HN 0.571 nan 8.270 nan 0.000 0.558 11 S N -0.010 115.679 115.700 -0.018 0.000 2.532 11 S HA 0.506 4.976 4.470 0.000 0.000 0.301 11 S C -1.562 172.998 174.600 -0.067 0.000 1.083 11 S CA -0.367 57.809 58.200 -0.039 0.000 1.025 11 S CB 1.782 64.965 63.200 -0.028 0.000 1.056 11 S HN 0.341 nan 8.310 nan 0.000 0.494 12 Q N 2.054 121.794 119.800 -0.100 0.000 2.364 12 Q HA 0.304 4.645 4.340 0.000 0.000 0.257 12 Q C -1.914 173.982 176.000 -0.174 0.000 0.956 12 Q CA -0.375 55.326 55.803 -0.170 0.000 0.924 12 Q CB 1.543 30.170 28.738 -0.185 0.000 1.413 12 Q HN 0.789 nan 8.270 nan 0.000 0.418 13 E N 2.110 122.169 120.200 -0.236 0.000 2.256 13 E HA 0.367 4.717 4.350 0.000 0.000 0.267 13 E C -0.444 176.026 176.600 -0.216 0.000 0.892 13 E CA -0.751 55.550 56.400 -0.165 0.000 0.775 13 E CB 1.330 30.965 29.700 -0.107 0.000 1.207 13 E HN 0.797 nan 8.360 nan 0.000 0.420 14 N N 0.481 119.135 118.700 -0.077 0.000 2.732 14 N HA -0.308 4.432 4.740 0.000 0.000 0.250 14 N C 0.695 176.220 175.510 0.025 0.000 1.097 14 N CA 0.576 53.623 53.050 -0.004 0.000 0.812 14 N CB -1.048 37.455 38.487 0.026 0.000 1.148 14 N HN 0.537 nan 8.380 nan 0.000 0.572 15 F N 1.780 121.589 119.950 -0.235 0.000 2.043 15 F HA -0.286 4.241 4.527 0.000 0.000 0.297 15 F C 2.352 178.267 175.800 0.193 0.000 1.118 15 F CA 2.370 60.291 58.000 -0.131 0.000 1.202 15 F CB -0.323 38.571 39.000 -0.178 0.000 0.965 15 F HN 0.120 nan 8.300 nan 0.000 0.482 16 E N -0.007 120.329 120.200 0.227 0.000 2.097 16 E HA -0.255 4.095 4.350 0.000 0.000 0.196 16 E C 2.266 178.881 176.600 0.026 0.000 1.000 16 E CA 1.279 57.759 56.400 0.133 0.000 0.804 16 E CB -0.424 29.415 29.700 0.231 0.000 0.740 16 E HN 0.563 nan 8.360 nan 0.000 0.454 17 A N 0.266 123.133 122.820 0.078 0.000 1.873 17 A HA -0.168 4.153 4.320 0.000 0.000 0.215 17 A C 1.962 179.603 177.584 0.095 0.000 1.186 17 A CA 1.113 53.197 52.037 0.078 0.000 0.616 17 A CB -0.805 18.252 19.000 0.096 0.000 0.823 17 A HN 0.405 nan 8.150 nan 0.000 0.442 18 F N 0.792 120.746 119.950 0.006 0.000 2.025 18 F HA -0.274 4.254 4.527 0.000 0.000 0.297 18 F C 2.447 178.198 175.800 -0.083 0.000 1.132 18 F CA 2.371 60.383 58.000 0.019 0.000 1.191 18 F CB -0.267 38.883 39.000 0.249 0.000 0.963 18 F HN 0.124 nan 8.300 nan 0.000 0.481 19 M N 0.251 119.813 119.600 -0.063 0.000 2.106 19 M HA -0.251 4.229 4.480 0.000 0.000 0.259 19 M C 2.212 178.409 176.300 -0.173 0.000 1.068 19 M CA 1.816 57.001 55.300 -0.192 0.000 1.100 19 M CB -1.579 30.878 32.600 -0.238 0.000 1.351 19 M HN 0.233 nan 8.290 nan 0.000 0.404 20 K N 0.498 120.829 120.400 -0.115 0.000 2.032 20 K HA -0.128 4.192 4.320 0.000 0.000 0.209 20 K C 2.077 178.613 176.600 -0.106 0.000 1.048 20 K CA 1.730 57.969 56.287 -0.078 0.000 0.927 20 K CB -0.116 32.363 32.500 -0.035 0.000 0.712 20 K HN 0.252 nan 8.250 nan 0.000 0.441 21 A N 1.923 124.661 122.820 -0.136 0.000 1.908 21 A HA -0.137 4.183 4.320 0.000 0.000 0.218 21 A C 1.898 179.360 177.584 -0.204 0.000 1.181 21 A CA 1.698 53.642 52.037 -0.155 0.000 0.627 21 A CB -0.798 18.103 19.000 -0.165 0.000 0.818 21 A HN 0.606 nan 8.150 nan 0.000 0.445 22 I N -3.149 117.237 120.570 -0.307 0.000 3.780 22 I HA 0.457 4.627 4.170 0.000 0.000 0.312 22 I C 0.854 176.871 176.117 -0.167 0.000 1.377 22 I CA 0.183 61.317 61.300 -0.277 0.000 1.224 22 I CB -1.133 36.622 38.000 -0.408 0.000 1.110 22 I HN 0.319 nan 8.210 nan 0.000 0.418 23 G N 2.688 111.413 108.800 -0.125 0.000 2.363 23 G HA2 -0.211 3.749 3.960 0.000 0.000 0.286 23 G HA3 -0.211 3.749 3.960 0.000 0.000 0.286 23 G C -0.523 174.338 174.900 -0.066 0.000 0.975 23 G CA -0.045 45.007 45.100 -0.079 0.000 1.309 23 G HN 0.465 nan 8.290 nan 0.000 0.491 24 L N 1.908 123.092 121.223 -0.065 0.000 2.333 24 L HA 0.564 4.904 4.340 0.000 0.000 0.280 24 L C -1.949 174.912 176.870 -0.015 0.000 1.004 24 L CA -2.123 52.694 54.840 -0.040 0.000 0.820 24 L CB 1.620 43.647 42.059 -0.053 0.000 1.247 24 L HN 0.002 nan 8.230 nan 0.000 0.416 25 P HA -0.064 nan 4.420 nan 0.000 0.257 25 P C 0.549 177.865 177.300 0.026 0.000 1.162 25 P CA 0.471 63.579 63.100 0.013 0.000 0.762 25 P CB 0.568 32.279 31.700 0.019 0.000 0.753 26 E N 3.548 123.762 120.200 0.024 0.000 2.219 26 E HA -0.274 4.076 4.350 0.000 0.000 0.198 26 E C 1.551 178.183 176.600 0.053 0.000 0.998 26 E CA 1.657 58.080 56.400 0.037 0.000 0.818 26 E CB -0.213 29.505 29.700 0.029 0.000 0.741 26 E HN 0.428 nan 8.360 nan 0.000 0.477 27 E N -0.081 120.146 120.200 0.045 0.000 2.015 27 E HA -0.108 4.242 4.350 0.000 0.000 0.191 27 E C 2.036 178.677 176.600 0.068 0.000 0.991 27 E CA 1.452 57.882 56.400 0.050 0.000 0.802 27 E CB -0.434 29.289 29.700 0.037 0.000 0.759 27 E HN 0.370 nan 8.360 nan 0.000 0.447 28 L N 0.398 121.662 121.223 0.069 0.000 2.012 28 L HA -0.178 4.162 4.340 0.000 0.000 0.210 28 L C 2.556 179.514 176.870 0.146 0.000 1.073 28 L CA 1.234 56.130 54.840 0.092 0.000 0.748 28 L CB -0.528 41.580 42.059 0.080 0.000 0.891 28 L HN 0.249 nan 8.230 nan 0.000 0.431 29 I N -0.441 120.213 120.570 0.141 0.000 2.502 29 I HA -0.316 3.854 4.170 0.000 0.000 0.258 29 I C 2.255 178.540 176.117 0.280 0.000 1.172 29 I CA 1.176 62.603 61.300 0.212 0.000 1.430 29 I CB -0.225 37.841 38.000 0.111 0.000 1.086 29 I HN 0.368 nan 8.210 nan 0.000 0.440 30 Q N 0.436 120.338 119.800 0.169 0.000 2.360 30 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 30 Q C 1.695 177.752 176.000 0.095 0.000 0.915 30 Q CA 0.470 56.352 55.803 0.132 0.000 0.943 30 Q CB 0.342 29.132 28.738 0.086 0.000 1.064 30 Q HN 0.375 nan 8.270 nan 0.000 0.511 31 K N -1.918 118.544 120.400 0.102 0.000 2.161 31 K HA 0.179 4.499 4.320 0.000 0.000 0.205 31 K C 1.712 178.332 176.600 0.033 0.000 1.035 31 K CA 0.794 57.117 56.287 0.060 0.000 0.970 31 K CB -0.193 32.345 32.500 0.064 0.000 0.866 31 K HN 0.124 nan 8.250 nan 0.000 0.461 32 G N 1.934 110.783 108.800 0.082 0.000 2.653 32 G HA2 -0.203 3.757 3.960 0.000 0.000 0.212 32 G HA3 -0.203 3.757 3.960 0.000 0.000 0.212 32 G C 0.897 175.590 174.900 -0.344 0.000 1.138 32 G CA 0.427 45.528 45.100 0.001 0.000 0.782 32 G HN 0.145 nan 8.290 nan 0.000 0.535 33 K N 0.439 120.700 120.400 -0.231 0.000 1.990 33 K HA -0.161 4.159 4.320 0.000 0.000 0.225 33 K C 0.724 177.053 176.600 -0.451 0.000 1.053 33 K CA 1.908 57.971 56.287 -0.374 0.000 0.982 33 K CB -0.179 32.281 32.500 -0.066 0.000 0.734 33 K HN 0.226 nan 8.250 nan 0.000 0.448 34 D N -0.145 120.120 120.400 -0.225 0.000 2.738 34 D HA 0.211 4.851 4.640 0.000 0.000 0.246 34 D C -0.605 175.615 176.300 -0.135 0.000 1.270 34 D CA 0.031 53.926 54.000 -0.175 0.000 0.833 34 D CB 0.162 40.902 40.800 -0.101 0.000 1.040 34 D HN 0.087 nan 8.370 nan 0.000 0.487 35 I N 1.289 121.763 120.570 -0.159 0.000 2.312 35 I HA 0.154 4.324 4.170 0.000 0.000 0.291 35 I C 0.288 176.355 176.117 -0.083 0.000 1.031 35 I CA -0.363 60.885 61.300 -0.087 0.000 1.293 35 I CB 0.910 38.877 38.000 -0.054 0.000 1.403 35 I HN -0.240 nan 8.210 nan 0.000 0.484 36 K N 5.684 126.055 120.400 -0.049 0.000 2.423 36 K HA 0.376 4.697 4.320 0.000 0.000 0.234 36 K C 0.346 176.949 176.600 0.005 0.000 1.051 36 K CA -0.296 55.975 56.287 -0.027 0.000 1.021 36 K CB 1.456 33.941 32.500 -0.026 0.000 1.474 36 K HN 0.772 nan 8.250 nan 0.000 0.474 37 G N 0.743 109.558 108.800 0.024 0.000 2.641 37 G HA2 0.462 4.422 3.960 0.000 0.000 0.239 37 G HA3 0.462 4.422 3.960 0.000 0.000 0.239 37 G C -0.718 174.221 174.900 0.066 0.000 1.402 37 G CA -0.388 44.737 45.100 0.042 0.000 1.046 37 G HN 0.243 nan 8.290 nan 0.000 0.565 38 V N -0.555 119.404 119.914 0.075 0.000 2.769 38 V HA 0.671 4.791 4.120 0.000 0.000 0.312 38 V C -0.254 175.915 176.094 0.125 0.000 1.061 38 V CA -0.526 61.834 62.300 0.100 0.000 0.931 38 V CB 1.980 33.846 31.823 0.072 0.000 1.010 38 V HN 0.690 nan 8.190 nan 0.000 0.433 39 S N 2.052 117.858 115.700 0.177 0.000 2.542 39 S HA 0.596 5.067 4.470 0.000 0.000 0.293 39 S C -0.853 173.892 174.600 0.241 0.000 1.089 39 S CA -0.653 57.666 58.200 0.199 0.000 0.961 39 S CB 2.074 65.402 63.200 0.214 0.000 1.062 39 S HN 0.820 nan 8.310 nan 0.000 0.483 40 E N 1.612 121.938 120.200 0.210 0.000 2.212 40 E HA 0.647 4.998 4.350 0.000 0.000 0.268 40 E C -1.470 175.271 176.600 0.236 0.000 0.902 40 E CA -0.566 55.956 56.400 0.203 0.000 0.779 40 E CB 0.977 30.749 29.700 0.121 0.000 1.172 40 E HN 0.523 nan 8.360 nan 0.000 0.409 41 I N 3.631 124.346 120.570 0.241 0.000 2.533 41 I HA 0.332 4.502 4.170 0.000 0.000 0.290 41 I C -1.159 175.017 176.117 0.097 0.000 1.056 41 I CA -1.062 60.362 61.300 0.208 0.000 1.057 41 I CB 2.160 40.328 38.000 0.281 0.000 1.240 41 I HN 0.298 nan 8.210 nan 0.000 0.423 42 V N 5.908 125.818 119.914 -0.005 0.000 2.409 42 V HA 0.340 4.461 4.120 0.000 0.000 0.290 42 V C -0.411 175.517 176.094 -0.276 0.000 1.017 42 V CA -0.565 61.686 62.300 -0.081 0.000 0.841 42 V CB 1.552 33.354 31.823 -0.035 0.000 1.003 42 V HN 0.744 nan 8.190 nan 0.000 0.426 43 Q N 4.008 123.597 119.800 -0.353 0.000 2.316 43 Q HA 0.547 4.887 4.340 0.000 0.000 0.264 43 Q C -1.102 174.715 176.000 -0.305 0.000 0.987 43 Q CA -0.559 54.856 55.803 -0.647 0.000 0.852 43 Q CB 1.606 29.830 28.738 -0.856 0.000 1.287 43 Q HN 0.791 nan 8.270 nan 0.000 0.448 44 N N 2.946 121.510 118.700 -0.227 0.000 2.617 44 N HA 0.388 5.128 4.740 0.000 0.000 0.263 44 N C -0.149 175.369 175.510 0.013 0.000 1.074 44 N CA 0.542 53.562 53.050 -0.050 0.000 0.841 44 N CB 1.753 40.258 38.487 0.029 0.000 1.221 44 N HN 0.971 nan 8.380 nan 0.000 0.529 45 G N 2.210 111.021 108.800 0.020 0.000 2.602 45 G HA2 -0.433 3.527 3.960 0.000 0.000 0.310 45 G HA3 -0.433 3.527 3.960 0.000 0.000 0.310 45 G C 0.485 175.498 174.900 0.188 0.000 1.183 45 G CA 0.887 46.041 45.100 0.090 0.000 0.979 45 G HN 0.561 nan 8.290 nan 0.000 0.545 46 K N 0.693 121.241 120.400 0.248 0.000 2.374 46 K HA 0.332 4.652 4.320 0.000 0.000 0.196 46 K C 0.790 177.675 176.600 0.474 0.000 1.023 46 K CA 0.486 57.000 56.287 0.378 0.000 1.103 46 K CB 0.476 33.137 32.500 0.268 0.000 0.848 46 K HN 0.709 nan 8.250 nan 0.000 0.528 47 H N 0.227 119.441 119.070 0.240 0.000 2.525 47 H HA 0.352 4.908 4.556 0.000 0.000 0.339 47 H C -1.142 174.276 175.328 0.151 0.000 1.109 47 H CA -0.638 55.519 56.048 0.182 0.000 1.352 47 H CB 0.350 30.146 29.762 0.057 0.000 1.461 47 H HN -0.141 nan 8.280 nan 0.000 0.533 48 F N 2.697 122.019 119.950 -1.047 0.000 2.578 48 F HA 0.360 4.887 4.527 0.000 0.000 0.311 48 F C -0.457 174.815 175.800 -0.880 0.000 1.094 48 F CA -0.934 56.490 58.000 -0.959 0.000 0.923 48 F CB 1.944 40.120 39.000 -1.373 0.000 1.230 48 F HN 0.475 nan 8.300 nan 0.000 0.450 49 K N 4.207 124.453 120.400 -0.257 0.000 2.579 49 K HA 0.579 4.899 4.320 0.000 0.000 0.250 49 K C -1.988 174.696 176.600 0.140 0.000 0.952 49 K CA -0.425 55.820 56.287 -0.071 0.000 0.857 49 K CB 1.105 33.580 32.500 -0.043 0.000 1.123 49 K HN 0.488 nan 8.250 nan 0.000 0.433 50 F N -0.142 119.767 119.950 -0.068 0.000 2.576 50 F HA 0.583 5.111 4.527 0.000 0.000 0.313 50 F C -0.974 174.842 175.800 0.028 0.000 1.078 50 F CA -1.008 56.995 58.000 0.005 0.000 0.921 50 F CB 1.755 40.780 39.000 0.042 0.000 1.232 50 F HN 0.145 nan 8.300 nan 0.000 0.459 51 T N 4.252 118.903 114.554 0.160 0.000 2.864 51 T HA 0.603 4.953 4.350 0.000 0.000 0.310 51 T C -0.407 174.386 174.700 0.155 0.000 1.040 51 T CA -0.232 61.908 62.100 0.066 0.000 0.977 51 T CB 0.489 69.394 68.868 0.061 0.000 0.976 51 T HN 0.581 nan 8.240 nan 0.000 0.459 52 I N 3.481 124.140 120.570 0.149 0.000 2.404 52 I HA 0.322 4.492 4.170 0.000 0.000 0.293 52 I C 0.674 176.872 176.117 0.136 0.000 0.992 52 I CA -0.906 60.507 61.300 0.187 0.000 1.149 52 I CB 1.920 40.077 38.000 0.262 0.000 1.315 52 I HN 0.608 nan 8.210 nan 0.000 0.446 53 T N 2.949 117.584 114.554 0.136 0.000 2.729 53 T HA 0.580 4.930 4.350 0.000 0.000 0.296 53 T C 0.028 174.821 174.700 0.154 0.000 0.928 53 T CA -0.719 61.452 62.100 0.119 0.000 1.045 53 T CB 1.132 70.060 68.868 0.101 0.000 0.902 53 T HN 0.660 nan 8.240 nan 0.000 0.500 54 A N 3.381 126.300 122.820 0.165 0.000 3.047 54 A HA 0.737 5.058 4.320 0.000 0.000 0.337 54 A C 1.117 178.851 177.584 0.251 0.000 1.143 54 A CA -0.480 51.699 52.037 0.237 0.000 0.905 54 A CB -0.760 18.371 19.000 0.219 0.000 1.088 54 A HN 1.842 nan 8.150 nan 0.000 0.488 55 G N 0.774 109.696 108.800 0.204 0.000 2.186 55 G HA2 0.097 4.057 3.960 0.000 0.000 0.229 55 G HA3 0.097 4.057 3.960 0.000 0.000 0.229 55 G C 0.765 175.751 174.900 0.143 0.000 0.553 55 G CA 1.122 46.306 45.100 0.141 0.000 1.032 55 G HN 2.188 nan 8.290 nan 0.000 0.354 56 S N -0.106 115.650 115.700 0.094 0.000 1.565 56 S HA -0.200 4.270 4.470 0.000 0.000 0.246 56 S C 0.777 175.421 174.600 0.074 0.000 0.839 56 S CA 2.037 60.284 58.200 0.079 0.000 1.251 56 S CB -1.258 61.996 63.200 0.090 0.000 1.483 56 S HN 1.246 nan 8.310 nan 0.000 0.514 57 K N 1.377 121.832 120.400 0.090 0.000 2.324 57 K HA 0.673 4.993 4.320 0.000 0.000 0.253 57 K C -1.012 175.632 176.600 0.073 0.000 0.932 57 K CA -0.478 55.853 56.287 0.073 0.000 0.799 57 K CB 2.082 34.625 32.500 0.072 0.000 1.154 57 K HN 0.145 nan 8.250 nan 0.000 0.425 58 V N 5.296 125.241 119.914 0.051 0.000 2.547 58 V HA 0.517 4.637 4.120 0.000 0.000 0.299 58 V C -0.157 175.950 176.094 0.021 0.000 1.040 58 V CA -0.759 61.568 62.300 0.045 0.000 0.913 58 V CB 1.567 33.411 31.823 0.035 0.000 0.992 58 V HN 0.591 nan 8.190 nan 0.000 0.449 59 I N 2.507 123.083 120.570 0.009 0.000 2.512 59 I HA 0.482 4.653 4.170 0.000 0.000 0.287 59 I C -0.639 175.402 176.117 -0.126 0.000 1.069 59 I CA -0.632 60.641 61.300 -0.046 0.000 1.056 59 I CB 1.784 39.762 38.000 -0.036 0.000 1.229 59 I HN 0.485 nan 8.210 nan 0.000 0.429 60 Q N 4.926 124.634 119.800 -0.153 0.000 2.274 60 Q HA 0.451 4.792 4.340 0.000 0.000 0.256 60 Q C -1.010 174.763 176.000 -0.378 0.000 0.927 60 Q CA -0.273 55.395 55.803 -0.225 0.000 0.939 60 Q CB 2.069 30.733 28.738 -0.124 0.000 1.201 60 Q HN 0.592 nan 8.270 nan 0.000 0.426 61 N N 1.632 119.911 118.700 -0.702 0.000 2.509 61 N HA 0.481 5.221 4.740 0.000 0.000 0.280 61 N C -1.298 173.944 175.510 -0.446 0.000 1.306 61 N CA -0.477 52.119 53.050 -0.756 0.000 0.782 61 N CB 2.122 39.847 38.487 -1.270 0.000 1.493 61 N HN 0.486 nan 8.380 nan 0.000 0.498 62 E N -0.153 119.981 120.200 -0.110 0.000 2.390 62 E HA 0.571 4.921 4.350 0.000 0.000 0.277 62 E C -1.593 175.132 176.600 0.208 0.000 0.939 62 E CA -0.574 55.826 56.400 -0.000 0.000 0.769 62 E CB 2.417 32.153 29.700 0.061 0.000 1.251 62 E HN 0.442 nan 8.360 nan 0.000 0.450 63 F N -1.972 118.019 119.950 0.068 0.000 2.878 63 F HA 0.506 5.033 4.527 0.000 0.000 0.322 63 F C -1.714 174.142 175.800 0.093 0.000 1.154 63 F CA -0.753 57.293 58.000 0.077 0.000 0.896 63 F CB 0.995 40.016 39.000 0.035 0.000 1.313 63 F HN 0.183 nan 8.300 nan 0.000 0.451 64 T N 1.944 116.807 114.554 0.515 0.000 2.848 64 T HA 0.571 4.922 4.350 0.000 0.000 0.285 64 T C -0.868 174.032 174.700 0.334 0.000 0.995 64 T CA -0.680 61.662 62.100 0.403 0.000 0.970 64 T CB 1.983 71.031 68.868 0.300 0.000 0.976 64 T HN 0.700 nan 8.240 nan 0.000 0.441 65 V N 3.074 123.144 119.914 0.259 0.000 2.599 65 V HA 0.362 4.483 4.120 0.000 0.000 0.300 65 V C 1.567 177.683 176.094 0.037 0.000 1.034 65 V CA 1.900 64.237 62.300 0.061 0.000 1.115 65 V CB 0.543 32.369 31.823 0.006 0.000 0.934 65 V HN 1.287 nan 8.190 nan 0.000 0.485 66 G N 4.021 112.798 108.800 -0.038 0.000 2.179 66 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 66 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 66 G C 0.048 174.952 174.900 0.008 0.000 0.977 66 G CA 0.350 45.439 45.100 -0.019 0.000 0.641 66 G HN 0.665 nan 8.290 nan 0.000 0.533 67 E N 0.173 120.389 120.200 0.026 0.000 2.207 67 E HA 0.467 4.817 4.350 0.000 0.000 0.270 67 E C -0.315 176.297 176.600 0.021 0.000 0.927 67 E CA -0.714 55.710 56.400 0.041 0.000 0.799 67 E CB 1.249 30.998 29.700 0.082 0.000 1.172 67 E HN 0.267 nan 8.360 nan 0.000 0.404 68 E N 1.532 121.742 120.200 0.016 0.000 2.290 68 E HA 0.152 4.502 4.350 0.000 0.000 0.277 68 E C -1.051 175.562 176.600 0.023 0.000 1.035 68 E CA -0.087 56.315 56.400 0.003 0.000 0.873 68 E CB 0.565 30.265 29.700 0.001 0.000 1.029 68 E HN 0.426 nan 8.360 nan 0.000 0.419 69 C N 2.895 122.204 119.300 0.015 0.000 2.779 69 C HA 0.384 4.844 4.460 0.000 0.000 0.314 69 C C 0.034 175.026 174.990 0.003 0.000 1.231 69 C CA -0.842 58.202 59.018 0.044 0.000 1.652 69 C CB 1.543 29.357 27.740 0.123 0.000 2.198 69 C HN 0.751 nan 8.230 nan 0.000 0.483 70 E N 1.172 121.375 120.200 0.006 0.000 2.197 70 E HA 0.651 5.001 4.350 0.000 0.000 0.281 70 E C -1.249 175.323 176.600 -0.046 0.000 0.995 70 E CA -0.229 56.152 56.400 -0.032 0.000 0.808 70 E CB 0.672 30.358 29.700 -0.024 0.000 1.093 70 E HN 0.491 nan 8.360 nan 0.000 0.394 71 L N 2.748 123.906 121.223 -0.108 0.000 2.286 71 L HA 0.482 4.822 4.340 0.000 0.000 0.265 71 L C -0.311 176.471 176.870 -0.148 0.000 1.012 71 L CA -0.968 53.793 54.840 -0.133 0.000 0.818 71 L CB 1.868 43.794 42.059 -0.222 0.000 1.337 71 L HN 0.601 nan 8.230 nan 0.000 0.438 72 E N 0.771 120.888 120.200 -0.139 0.000 2.114 72 E HA 0.255 4.605 4.350 0.000 0.000 0.266 72 E C -0.400 176.137 176.600 -0.106 0.000 0.896 72 E CA -0.542 55.791 56.400 -0.111 0.000 0.750 72 E CB 1.254 30.898 29.700 -0.093 0.000 1.121 72 E HN 0.633 nan 8.360 nan 0.000 0.413 73 T N 1.434 115.923 114.554 -0.108 0.000 2.667 73 T HA 0.015 4.365 4.350 0.000 0.000 0.305 73 T C 1.552 176.253 174.700 0.002 0.000 1.022 73 T CA -0.504 61.564 62.100 -0.054 0.000 0.995 73 T CB 0.535 69.387 68.868 -0.026 0.000 1.026 73 T HN 0.571 nan 8.240 nan 0.000 0.527 74 M N 0.121 119.749 119.600 0.047 0.000 2.659 74 M HA 0.101 4.581 4.480 0.000 0.000 0.243 74 M C 1.278 177.590 176.300 0.021 0.000 1.111 74 M CA 0.656 55.984 55.300 0.047 0.000 1.070 74 M CB -1.595 31.053 32.600 0.080 0.000 1.525 74 M HN 0.820 nan 8.290 nan 0.000 0.517 75 T N -3.497 111.058 114.554 0.002 0.000 3.054 75 T HA 0.515 4.865 4.350 0.000 0.000 0.255 75 T C 1.466 176.160 174.700 -0.010 0.000 1.035 75 T CA 0.553 62.648 62.100 -0.009 0.000 0.941 75 T CB 0.489 69.343 68.868 -0.023 0.000 1.026 75 T HN 0.579 nan 8.240 nan 0.000 0.533 76 G N 1.476 110.268 108.800 -0.013 0.000 2.254 76 G HA2 -0.250 3.710 3.960 0.000 0.000 0.225 76 G HA3 -0.250 3.710 3.960 0.000 0.000 0.225 76 G C -0.091 174.792 174.900 -0.029 0.000 1.003 76 G CA -0.011 45.077 45.100 -0.019 0.000 0.622 76 G HN 0.723 nan 8.290 nan 0.000 0.507 77 E N 1.267 121.450 120.200 -0.028 0.000 2.465 77 E HA 0.338 4.688 4.350 0.000 0.000 0.260 77 E C 0.301 176.868 176.600 -0.055 0.000 0.980 77 E CA 0.273 56.652 56.400 -0.034 0.000 0.927 77 E CB 0.239 29.924 29.700 -0.025 0.000 0.934 77 E HN 0.357 nan 8.360 nan 0.000 0.459 78 K N 2.461 122.828 120.400 -0.055 0.000 2.156 78 K HA 0.427 4.747 4.320 0.000 0.000 0.271 78 K C -1.225 175.322 176.600 -0.089 0.000 0.995 78 K CA -0.663 55.579 56.287 -0.075 0.000 0.890 78 K CB 1.702 34.169 32.500 -0.055 0.000 1.073 78 K HN 0.222 nan 8.250 nan 0.000 0.454 79 V N 3.063 122.893 119.914 -0.140 0.000 2.876 79 V HA 0.347 4.467 4.120 0.000 0.000 0.312 79 V C -1.145 174.861 176.094 -0.146 0.000 1.085 79 V CA -0.927 61.282 62.300 -0.151 0.000 0.945 79 V CB 2.341 34.019 31.823 -0.242 0.000 1.017 79 V HN 0.659 nan 8.190 nan 0.000 0.428 80 K N 1.661 122.009 120.400 -0.087 0.000 2.206 80 K HA 0.790 5.110 4.320 0.000 0.000 0.264 80 K C -0.650 175.919 176.600 -0.051 0.000 0.967 80 K CA -0.157 56.092 56.287 -0.063 0.000 0.844 80 K CB 1.895 34.376 32.500 -0.031 0.000 1.099 80 K HN 0.790 nan 8.250 nan 0.000 0.441 81 T N 0.515 115.034 114.554 -0.060 0.000 2.700 81 T HA 0.374 4.724 4.350 0.000 0.000 0.307 81 T C -1.851 172.802 174.700 -0.077 0.000 1.580 81 T CA -0.639 61.436 62.100 -0.041 0.000 0.992 81 T CB 1.105 69.977 68.868 0.008 0.000 1.577 81 T HN 0.145 nan 8.240 nan 0.000 0.496 82 V N 2.545 122.407 119.914 -0.088 0.000 2.409 82 V HA 0.588 4.708 4.120 0.000 0.000 0.291 82 V C -0.100 175.861 176.094 -0.222 0.000 1.020 82 V CA -0.755 61.464 62.300 -0.135 0.000 0.848 82 V CB 1.543 33.313 31.823 -0.087 0.000 0.990 82 V HN 0.729 nan 8.190 nan 0.000 0.430 83 V N 4.471 124.148 119.914 -0.395 0.000 2.432 83 V HA 0.438 4.559 4.120 0.000 0.000 0.275 83 V C 0.008 175.869 176.094 -0.389 0.000 1.043 83 V CA -0.321 61.656 62.300 -0.538 0.000 0.925 83 V CB 1.390 32.504 31.823 -1.182 0.000 0.985 83 V HN 0.942 nan 8.190 nan 0.000 0.466 84 Q N 2.922 122.544 119.800 -0.297 0.000 2.297 84 Q HA 0.661 5.001 4.340 0.000 0.000 0.268 84 Q C -1.146 174.713 176.000 -0.236 0.000 1.045 84 Q CA -0.660 55.005 55.803 -0.231 0.000 0.861 84 Q CB 1.904 30.538 28.738 -0.173 0.000 1.344 84 Q HN 0.650 nan 8.270 nan 0.000 0.452 85 L N 1.689 122.781 121.223 -0.218 0.000 2.282 85 L HA 0.490 4.831 4.340 0.000 0.000 0.288 85 L C -1.106 175.660 176.870 -0.174 0.000 1.033 85 L CA 0.215 54.944 54.840 -0.185 0.000 0.807 85 L CB 1.354 43.312 42.059 -0.169 0.000 1.209 85 L HN 0.699 nan 8.230 nan 0.000 0.423 86 E N 4.170 124.312 120.200 -0.097 0.000 2.145 86 E HA 0.565 4.915 4.350 0.000 0.000 0.262 86 E C 0.298 176.895 176.600 -0.005 0.000 0.883 86 E CA 0.154 56.516 56.400 -0.063 0.000 0.748 86 E CB 0.837 30.506 29.700 -0.051 0.000 1.140 86 E HN 0.986 nan 8.360 nan 0.000 0.417 87 G N 4.421 113.223 108.800 0.005 0.000 2.528 87 G HA2 -0.312 3.648 3.960 0.000 0.000 0.262 87 G HA3 -0.312 3.648 3.960 0.000 0.000 0.262 87 G C 0.099 175.047 174.900 0.081 0.000 1.200 87 G CA 0.318 45.447 45.100 0.049 0.000 0.951 87 G HN 0.727 nan 8.290 nan 0.000 0.566 88 D N -0.176 120.283 120.400 0.099 0.000 2.599 88 D HA 0.268 4.909 4.640 0.000 0.000 0.249 88 D C 0.917 177.306 176.300 0.147 0.000 1.313 88 D CA 0.723 54.804 54.000 0.134 0.000 0.815 88 D CB -0.388 40.480 40.800 0.112 0.000 1.077 88 D HN 0.601 nan 8.370 nan 0.000 0.492 89 N N 0.125 118.922 118.700 0.161 0.000 2.011 89 N HA 0.027 4.767 4.740 0.000 0.000 0.228 89 N C -0.170 175.563 175.510 0.372 0.000 1.378 89 N CA -0.121 53.032 53.050 0.172 0.000 0.852 89 N CB 0.545 39.056 38.487 0.040 0.000 1.111 89 N HN 0.197 nan 8.380 nan 0.000 0.497 90 K N 0.730 121.296 120.400 0.278 0.000 2.426 90 K HA 0.548 4.868 4.320 0.000 0.000 0.251 90 K C -1.250 175.356 176.600 0.010 0.000 0.941 90 K CA -0.714 55.685 56.287 0.186 0.000 0.808 90 K CB 2.250 34.794 32.500 0.073 0.000 1.265 90 K HN -0.066 nan 8.250 nan 0.000 0.432 91 L N 1.746 122.889 121.223 -0.133 0.000 2.322 91 L HA 0.524 4.864 4.340 0.000 0.000 0.281 91 L C -0.775 175.959 176.870 -0.227 0.000 1.014 91 L CA -1.202 53.463 54.840 -0.293 0.000 0.815 91 L CB 1.961 43.716 42.059 -0.507 0.000 1.247 91 L HN 0.362 nan 8.230 nan 0.000 0.421 92 V N 1.653 121.431 119.914 -0.226 0.000 2.735 92 V HA 0.762 4.882 4.120 0.000 0.000 0.310 92 V C -0.219 175.757 176.094 -0.196 0.000 1.061 92 V CA -0.388 61.805 62.300 -0.178 0.000 0.913 92 V CB 2.164 33.908 31.823 -0.131 0.000 1.005 92 V HN 0.822 nan 8.190 nan 0.000 0.428 93 T N 2.072 116.536 114.554 -0.149 0.000 2.886 93 T HA 0.571 4.921 4.350 0.000 0.000 0.330 93 T C -1.146 173.505 174.700 -0.082 0.000 1.488 93 T CA -0.203 61.837 62.100 -0.101 0.000 1.054 93 T CB 1.992 70.811 68.868 -0.082 0.000 1.348 93 T HN 0.769 nan 8.240 nan 0.000 0.489 94 T N 3.448 117.977 114.554 -0.042 0.000 2.893 94 T HA 0.848 5.198 4.350 0.000 0.000 0.293 94 T C -1.522 173.187 174.700 0.015 0.000 1.027 94 T CA -0.587 61.435 62.100 -0.130 0.000 0.988 94 T CB 0.806 69.615 68.868 -0.099 0.000 1.043 94 T HN 0.619 nan 8.240 nan 0.000 0.461 95 F N -0.551 119.370 119.950 -0.048 0.000 2.704 95 F HA 0.568 5.095 4.527 0.000 0.000 0.312 95 F C -0.158 175.622 175.800 -0.034 0.000 1.108 95 F CA -1.491 56.484 58.000 -0.042 0.000 1.005 95 F CB 0.964 39.937 39.000 -0.044 0.000 1.277 95 F HN 0.496 nan 8.300 nan 0.000 0.445 96 K N 2.065 122.556 120.400 0.150 0.000 3.069 96 K HA -0.282 4.038 4.320 0.000 0.000 0.267 96 K C 0.048 176.611 176.600 -0.062 0.000 1.082 96 K CA 1.041 57.364 56.287 0.061 0.000 0.782 96 K CB -1.342 31.243 32.500 0.142 0.000 1.230 96 K HN 0.953 nan 8.250 nan 0.000 0.488 97 N N -0.834 117.821 118.700 -0.076 0.000 2.714 97 N HA -0.203 4.537 4.740 0.000 0.000 0.250 97 N C -0.606 174.816 175.510 -0.147 0.000 1.117 97 N CA 1.657 54.651 53.050 -0.093 0.000 0.719 97 N CB -0.721 37.730 38.487 -0.061 0.000 1.081 97 N HN 0.477 nan 8.380 nan 0.000 0.557 98 I N -0.324 120.082 120.570 -0.273 0.000 2.474 98 I HA 0.333 4.503 4.170 0.000 0.000 0.294 98 I C -0.056 175.795 176.117 -0.443 0.000 1.005 98 I CA -0.839 60.239 61.300 -0.370 0.000 1.113 98 I CB 1.837 39.493 38.000 -0.573 0.000 1.289 98 I HN -0.128 nan 8.210 nan 0.000 0.436 99 K N 3.753 123.982 120.400 -0.286 0.000 2.270 99 K HA 0.636 4.956 4.320 0.000 0.000 0.255 99 K C -0.959 175.513 176.600 -0.213 0.000 0.936 99 K CA -0.568 55.581 56.287 -0.231 0.000 0.809 99 K CB 2.056 34.475 32.500 -0.135 0.000 1.131 99 K HN 0.351 nan 8.250 nan 0.000 0.427 100 S N 1.227 116.816 115.700 -0.185 0.000 2.532 100 S HA 0.565 5.035 4.470 0.000 0.000 0.299 100 S C -1.244 173.290 174.600 -0.110 0.000 1.105 100 S CA -0.805 57.316 58.200 -0.132 0.000 1.018 100 S CB 1.292 64.442 63.200 -0.083 0.000 1.021 100 S HN 0.296 nan 8.310 nan 0.000 0.483 101 V N 3.289 123.151 119.914 -0.087 0.000 2.482 101 V HA 0.497 4.617 4.120 0.000 0.000 0.295 101 V C -0.446 175.616 176.094 -0.053 0.000 1.026 101 V CA -0.653 61.603 62.300 -0.073 0.000 0.856 101 V CB 1.885 33.678 31.823 -0.051 0.000 1.001 101 V HN 0.840 nan 8.190 nan 0.000 0.424 102 T N 4.421 118.939 114.554 -0.060 0.000 2.772 102 T HA 0.461 4.811 4.350 0.000 0.000 0.288 102 T C -0.484 174.263 174.700 0.078 0.000 0.994 102 T CA -0.332 61.756 62.100 -0.020 0.000 0.951 102 T CB 1.373 70.191 68.868 -0.084 0.000 0.933 102 T HN 0.778 nan 8.240 nan 0.000 0.447 103 E N 3.067 123.325 120.200 0.096 0.000 2.199 103 E HA 0.482 4.832 4.350 0.000 0.000 0.269 103 E C -1.290 175.370 176.600 0.100 0.000 0.899 103 E CA -0.822 55.656 56.400 0.130 0.000 0.772 103 E CB 1.242 30.977 29.700 0.057 0.000 1.155 103 E HN 0.361 nan 8.360 nan 0.000 0.408 104 L N 5.299 126.547 121.223 0.042 0.000 2.316 104 L HA 0.457 4.798 4.340 0.000 0.000 0.280 104 L C -1.501 175.310 176.870 -0.098 0.000 1.006 104 L CA -0.461 54.304 54.840 -0.126 0.000 0.836 104 L CB 0.969 42.700 42.059 -0.546 0.000 1.221 104 L HN 0.597 nan 8.230 nan 0.000 0.418 105 N N 4.391 123.067 118.700 -0.041 0.000 2.626 105 N HA 0.412 5.152 4.740 0.000 0.000 0.242 105 N C 0.630 176.132 175.510 -0.013 0.000 1.005 105 N CA 0.572 53.608 53.050 -0.024 0.000 0.905 105 N CB 1.901 40.385 38.487 -0.005 0.000 1.128 105 N HN 0.960 nan 8.380 nan 0.000 0.512 106 G N 2.941 111.726 108.800 -0.025 0.000 2.557 106 G HA2 -0.313 3.647 3.960 0.000 0.000 0.292 106 G HA3 -0.313 3.647 3.960 0.000 0.000 0.292 106 G C 0.078 174.982 174.900 0.007 0.000 1.162 106 G CA 0.178 45.270 45.100 -0.012 0.000 0.964 106 G HN 0.501 nan 8.290 nan 0.000 0.541 107 D N 0.961 121.377 120.400 0.026 0.000 2.402 107 D HA 0.329 4.969 4.640 0.000 0.000 0.216 107 D C 0.481 176.860 176.300 0.132 0.000 1.128 107 D CA 0.116 54.148 54.000 0.054 0.000 0.833 107 D CB 0.537 41.340 40.800 0.007 0.000 0.971 107 D HN 0.422 nan 8.370 nan 0.000 0.503 108 I N 1.136 121.774 120.570 0.114 0.000 2.433 108 I HA 0.390 4.560 4.170 0.000 0.000 0.292 108 I C -1.330 174.839 176.117 0.088 0.000 1.001 108 I CA -0.785 60.592 61.300 0.128 0.000 1.119 108 I CB 2.295 40.336 38.000 0.067 0.000 1.289 108 I HN -0.262 nan 8.210 nan 0.000 0.438 109 I N 6.631 127.235 120.570 0.057 0.000 2.433 109 I HA 0.387 4.557 4.170 0.000 0.000 0.292 109 I C -0.764 175.333 176.117 -0.033 0.000 1.001 109 I CA -0.163 61.095 61.300 -0.071 0.000 1.119 109 I CB 1.899 39.651 38.000 -0.413 0.000 1.289 109 I HN 0.538 nan 8.210 nan 0.000 0.438 110 T N 6.322 120.871 114.554 -0.009 0.000 2.792 110 T HA 0.293 4.643 4.350 0.000 0.000 0.280 110 T C -0.401 174.302 174.700 0.005 0.000 0.990 110 T CA -0.610 61.492 62.100 0.003 0.000 0.960 110 T CB 0.696 69.568 68.868 0.008 0.000 0.939 110 T HN 0.542 nan 8.240 nan 0.000 0.439 111 N N 2.864 121.574 118.700 0.016 0.000 2.569 111 N HA 0.207 4.947 4.740 0.000 0.000 0.254 111 N C -1.135 174.405 175.510 0.050 0.000 1.004 111 N CA -0.366 52.697 53.050 0.022 0.000 0.904 111 N CB 1.057 39.564 38.487 0.033 0.000 1.165 111 N HN 0.450 nan 8.380 nan 0.000 0.513 112 T N 3.782 118.344 114.554 0.014 0.000 2.795 112 T HA 0.427 4.777 4.350 0.000 0.000 0.282 112 T C 0.272 174.951 174.700 -0.035 0.000 0.980 112 T CA -0.294 61.815 62.100 0.015 0.000 1.012 112 T CB 1.206 70.072 68.868 -0.004 0.000 0.936 112 T HN 0.398 nan 8.240 nan 0.000 0.457 113 M N 3.053 122.616 119.600 -0.062 0.000 2.093 113 M HA 0.293 4.773 4.480 0.000 0.000 0.297 113 M C -0.505 175.736 176.300 -0.099 0.000 0.938 113 M CA -0.619 54.568 55.300 -0.188 0.000 0.920 113 M CB 1.741 34.028 32.600 -0.521 0.000 1.517 113 M HN 0.489 nan 8.290 nan 0.000 0.427 114 T N 3.902 118.431 114.554 -0.042 0.000 2.767 114 T HA 0.611 4.962 4.350 0.000 0.000 0.288 114 T C -0.846 173.880 174.700 0.043 0.000 0.963 114 T CA -0.525 61.584 62.100 0.015 0.000 1.019 114 T CB 1.173 70.032 68.868 -0.016 0.000 0.923 114 T HN 0.470 nan 8.240 nan 0.000 0.468 115 L N 3.524 124.815 121.223 0.112 0.000 2.529 115 L HA 0.629 4.969 4.340 0.000 0.000 0.260 115 L C 0.446 177.342 176.870 0.043 0.000 0.997 115 L CA 0.780 55.660 54.840 0.068 0.000 0.885 115 L CB 0.163 42.284 42.059 0.103 0.000 1.185 115 L HN 0.947 nan 8.230 nan 0.000 0.442 116 G N 3.698 112.503 108.800 0.008 0.000 2.514 116 G HA2 -0.262 3.699 3.960 0.000 0.000 0.265 116 G HA3 -0.262 3.699 3.960 0.000 0.000 0.265 116 G C 0.202 175.113 174.900 0.018 0.000 1.150 116 G CA 0.290 45.393 45.100 0.006 0.000 0.959 116 G HN 0.572 nan 8.290 nan 0.000 0.556 117 D N 0.908 121.323 120.400 0.025 0.000 2.363 117 D HA 0.164 4.804 4.640 0.000 0.000 0.214 117 D C 1.036 177.364 176.300 0.047 0.000 1.093 117 D CA 0.172 54.188 54.000 0.026 0.000 0.837 117 D CB 0.481 41.292 40.800 0.019 0.000 0.948 117 D HN 0.510 nan 8.370 nan 0.000 0.507 118 I N 1.793 122.408 120.570 0.075 0.000 2.421 118 I HA 0.028 4.198 4.170 0.000 0.000 0.291 118 I C 0.322 176.521 176.117 0.137 0.000 1.089 118 I CA -0.227 61.150 61.300 0.128 0.000 1.354 118 I CB 1.144 39.263 38.000 0.198 0.000 1.413 118 I HN -0.331 nan 8.210 nan 0.000 0.513 119 V N 7.881 127.852 119.914 0.095 0.000 2.370 119 V HA 0.080 4.201 4.120 0.000 0.000 0.279 119 V C 0.125 176.256 176.094 0.061 0.000 1.280 119 V CA -0.561 61.776 62.300 0.061 0.000 1.392 119 V CB -0.400 31.439 31.823 0.026 0.000 1.464 119 V HN 0.518 nan 8.190 nan 0.000 0.525 120 F N 3.201 123.059 119.950 -0.154 0.000 2.569 120 F HA 0.270 4.798 4.527 0.000 0.000 0.395 120 F C 0.346 176.003 175.800 -0.239 0.000 1.028 120 F CA 0.177 58.008 58.000 -0.282 0.000 1.158 120 F CB 0.160 38.643 39.000 -0.862 0.000 1.023 120 F HN 0.302 nan 8.300 nan 0.000 0.547 121 K N 5.591 125.860 120.400 -0.219 0.000 2.221 121 K HA 0.706 5.026 4.320 0.000 0.000 0.243 121 K C -1.165 175.309 176.600 -0.210 0.000 0.968 121 K CA -0.829 55.400 56.287 -0.097 0.000 0.846 121 K CB 1.313 33.763 32.500 -0.083 0.000 1.141 121 K HN 0.790 nan 8.250 nan 0.000 0.434 122 R N 2.671 123.160 120.500 -0.019 0.000 2.515 122 R HA 0.435 4.775 4.340 0.000 0.000 0.278 122 R C -1.356 174.955 176.300 0.018 0.000 1.107 122 R CA -0.522 55.582 56.100 0.006 0.000 0.945 122 R CB 1.254 31.647 30.300 0.155 0.000 1.219 122 R HN 0.544 nan 8.270 nan 0.000 0.434 123 I N 1.817 122.390 120.570 0.005 0.000 2.418 123 I HA 0.409 4.579 4.170 0.000 0.000 0.287 123 I C -0.387 175.755 176.117 0.040 0.000 1.008 123 I CA -0.389 60.921 61.300 0.017 0.000 1.104 123 I CB 2.196 40.199 38.000 0.005 0.000 1.264 123 I HN 0.432 nan 8.210 nan 0.000 0.438 124 S N 4.984 120.724 115.700 0.067 0.000 2.632 124 S HA 0.621 5.091 4.470 0.000 0.000 0.289 124 S C -0.862 173.864 174.600 0.210 0.000 1.115 124 S CA -0.903 57.374 58.200 0.129 0.000 0.889 124 S CB 2.650 65.947 63.200 0.162 0.000 1.116 124 S HN 0.526 nan 8.310 nan 0.000 0.486 125 K N 0.784 121.314 120.400 0.217 0.000 2.375 125 K HA 0.441 4.761 4.320 0.000 0.000 0.249 125 K C -0.772 175.873 176.600 0.076 0.000 0.942 125 K CA -0.801 55.597 56.287 0.187 0.000 0.806 125 K CB 1.716 34.264 32.500 0.080 0.000 1.227 125 K HN 0.561 nan 8.250 nan 0.000 0.430 126 R N 4.381 124.833 120.500 -0.080 0.000 2.489 126 R HA 0.179 4.520 4.340 0.000 0.000 0.287 126 R C 0.248 176.438 176.300 -0.183 0.000 1.053 126 R CA -0.054 55.826 56.100 -0.367 0.000 1.036 126 R CB 0.224 30.287 30.300 -0.395 0.000 0.966 126 R HN 0.621 nan 8.270 nan 0.000 0.432 127 I N 0.000 120.461 120.570 -0.181 0.000 2.984 127 I HA 0.000 4.170 4.170 0.000 0.000 0.288 127 I CA 0.000 61.241 61.300 -0.099 0.000 1.566 127 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 127 I HN 0.000 nan 8.210 nan 0.000 0.494