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 1pf5_1_A DATA FIRST_RESID 2 DATA SEQUENCE VERTAVFPAG RHSLYAEHRY SAAIRSGDLL FVSGQVGSRE DGTPEPDFQQ DATA SEQUENCE QVRLAFDNLH ATLAAAGCTF DDIIDVTSFH TDPENQFEDI MTVKNEIFSA DATA SEQUENCE PPYPNWTAVG VTWLAGFDFE IKVIARIPEQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.095 176.094 0.002 0.000 1.182 2 V CA 0.000 62.301 62.300 0.001 0.000 1.235 2 V CB 0.000 31.823 31.823 0.001 0.000 1.184 3 E N 1.585 121.786 120.200 0.001 0.000 2.535 3 E HA 0.329 4.679 4.350 -0.000 0.000 0.216 3 E C 1.292 177.893 176.600 0.001 0.000 0.845 3 E CA 0.882 57.283 56.400 0.003 0.000 1.306 3 E CB 0.566 30.270 29.700 0.006 0.000 1.291 3 E HN 0.476 nan 8.360 nan 0.000 0.635 4 R N 1.457 121.955 120.500 -0.003 0.000 2.842 4 R HA 0.177 4.517 4.340 -0.000 0.000 0.260 4 R C 0.270 176.565 176.300 -0.009 0.000 1.495 4 R CA 0.858 56.953 56.100 -0.009 0.000 1.024 4 R CB -2.011 28.283 30.300 -0.010 0.000 1.147 4 R HN 0.283 nan 8.270 nan 0.000 0.553 5 T N -0.918 113.628 114.554 -0.014 0.000 2.756 5 T HA 0.693 5.043 4.350 -0.000 0.000 0.290 5 T C 0.308 174.972 174.700 -0.059 0.000 0.985 5 T CA -0.045 62.042 62.100 -0.022 0.000 0.955 5 T CB 1.677 70.535 68.868 -0.016 0.000 0.930 5 T HN 0.854 nan 8.240 nan 0.000 0.451 6 A N 3.489 126.265 122.820 -0.073 0.000 2.371 6 A HA 0.682 5.002 4.320 -0.000 0.000 0.257 6 A C -0.039 177.389 177.584 -0.260 0.000 1.089 6 A CA -0.654 51.261 52.037 -0.205 0.000 0.794 6 A CB 0.463 19.362 19.000 -0.167 0.000 1.029 6 A HN 0.903 nan 8.150 nan 0.000 0.488 7 V N 1.854 121.474 119.914 -0.490 0.000 2.656 7 V HA 0.614 4.734 4.120 -0.000 0.000 0.307 7 V C -1.091 174.576 176.094 -0.711 0.000 1.051 7 V CA -0.219 61.844 62.300 -0.394 0.000 0.893 7 V CB 1.300 32.968 31.823 -0.259 0.000 0.999 7 V HN 0.741 nan 8.190 nan 0.000 0.426 8 F N 3.657 123.493 119.950 -0.189 0.000 2.576 8 F HA 0.658 5.185 4.527 -0.000 0.000 0.313 8 F C -2.314 173.390 175.800 -0.160 0.000 1.078 8 F CA -2.415 55.441 58.000 -0.240 0.000 0.921 8 F CB 2.121 41.009 39.000 -0.186 0.000 1.232 8 F HN 0.302 nan 8.300 nan 0.000 0.459 9 P HA 0.222 nan 4.420 nan 0.000 0.269 9 P C -0.861 176.462 177.300 0.038 0.000 1.209 9 P CA -0.275 62.794 63.100 -0.052 0.000 0.776 9 P CB 0.527 32.077 31.700 -0.249 0.000 0.876 10 A N 2.358 125.208 122.820 0.050 0.000 2.425 10 A HA 0.535 4.855 4.320 -0.000 0.000 0.242 10 A C 0.979 178.681 177.584 0.196 0.000 1.077 10 A CA 0.902 52.998 52.037 0.098 0.000 0.781 10 A CB -1.068 17.974 19.000 0.070 0.000 1.020 10 A HN 0.857 nan 8.150 nan 0.000 0.494 11 G N -0.840 108.060 108.800 0.167 0.000 2.587 11 G HA2 0.448 4.408 3.960 -0.000 0.000 0.212 11 G HA3 0.448 4.408 3.960 -0.000 0.000 0.212 11 G C -0.129 174.882 174.900 0.185 0.000 1.327 11 G CA 0.264 45.467 45.100 0.172 0.000 0.898 11 G HN 2.208 nan 8.290 nan 0.000 0.551 12 R N -0.251 120.269 120.500 0.034 0.000 2.393 12 R HA 0.759 5.099 4.340 -0.000 0.000 0.315 12 R C -0.412 175.724 176.300 -0.273 0.000 0.952 12 R CA 0.039 56.124 56.100 -0.025 0.000 0.842 12 R CB 0.854 31.115 30.300 -0.065 0.000 1.163 12 R HN 1.283 nan 8.270 nan 0.000 0.450 13 H N 0.127 119.235 119.070 0.063 0.000 3.172 13 H HA 0.390 4.946 4.556 -0.000 0.000 0.322 13 H C -0.949 174.413 175.328 0.057 0.000 1.003 13 H CA -0.622 55.472 56.048 0.077 0.000 1.466 13 H CB 2.109 31.963 29.762 0.154 0.000 1.673 13 H HN 0.561 nan 8.280 nan 0.000 0.512 14 S N 3.846 119.588 115.700 0.071 0.000 2.512 14 S HA 0.328 4.798 4.470 -0.000 0.000 0.291 14 S C 0.550 175.159 174.600 0.016 0.000 1.151 14 S CA -0.423 57.800 58.200 0.038 0.000 1.120 14 S CB 0.184 63.386 63.200 0.005 0.000 1.029 14 S HN 0.657 nan 8.310 nan 0.000 0.485 15 L N 1.004 122.227 121.223 -0.000 0.000 3.122 15 L HA 0.189 4.529 4.340 -0.000 0.000 0.296 15 L C 0.691 177.683 176.870 0.204 0.000 1.040 15 L CA 0.222 55.105 54.840 0.072 0.000 1.164 15 L CB 0.084 42.141 42.059 -0.004 0.000 1.990 15 L HN 0.499 nan 8.230 nan 0.000 0.579 16 Y N 0.371 120.770 120.300 0.165 0.000 2.263 16 Y HA -0.013 4.537 4.550 -0.000 0.000 0.292 16 Y C 2.538 178.502 175.900 0.106 0.000 1.130 16 Y CA 1.213 59.311 58.100 -0.004 0.000 1.179 16 Y CB -0.556 37.915 38.460 0.018 0.000 0.998 16 Y HN 0.164 nan 8.280 nan 0.000 0.532 17 A N -0.170 122.756 122.820 0.176 0.000 1.874 17 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 17 A C 2.170 179.801 177.584 0.078 0.000 1.189 17 A CA 1.408 53.494 52.037 0.081 0.000 0.615 17 A CB -0.638 18.366 19.000 0.006 0.000 0.830 17 A HN 0.443 nan 8.150 nan 0.000 0.443 18 E N -0.941 119.274 120.200 0.025 0.000 2.077 18 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 18 E C 1.413 177.944 176.600 -0.115 0.000 0.989 18 E CA 1.297 57.635 56.400 -0.102 0.000 0.800 18 E CB -0.134 29.419 29.700 -0.245 0.000 0.746 18 E HN 0.736 nan 8.360 nan 0.000 0.452 19 H N -0.023 119.180 119.070 0.223 0.000 2.551 19 H HA 0.208 4.764 4.556 0.000 0.000 0.271 19 H C -0.102 175.402 175.328 0.294 0.000 0.984 19 H CA 0.425 56.610 56.048 0.228 0.000 1.164 19 H CB 0.349 30.232 29.762 0.202 0.000 1.437 19 H HN 0.112 nan 8.280 nan 0.000 0.550 20 R N 0.548 121.297 120.500 0.415 0.000 2.994 20 R HA -0.212 4.128 4.340 -0.000 0.000 0.267 20 R C -1.330 175.245 176.300 0.458 0.000 0.914 20 R CA 0.567 56.874 56.100 0.345 0.000 0.668 20 R CB -3.000 27.427 30.300 0.210 0.000 1.524 20 R HN 0.446 nan 8.270 nan 0.000 0.478 21 Y N -3.125 117.346 120.300 0.285 0.000 2.592 21 Y HA 0.617 5.167 4.550 0.000 0.000 0.334 21 Y C -0.768 175.302 175.900 0.282 0.000 1.136 21 Y CA -1.420 56.823 58.100 0.240 0.000 1.042 21 Y CB 1.020 39.606 38.460 0.210 0.000 1.325 21 Y HN 0.086 nan 8.280 nan 0.000 0.457 22 S N 1.029 116.705 115.700 -0.041 0.000 2.586 22 S HA 0.575 5.045 4.470 -0.000 0.000 0.274 22 S C 1.036 175.159 174.600 -0.795 0.000 1.281 22 S CA -0.168 57.707 58.200 -0.543 0.000 1.035 22 S CB 1.507 64.416 63.200 -0.485 0.000 0.962 22 S HN 1.032 nan 8.310 nan 0.000 0.512 23 A N 1.696 123.650 122.820 -1.442 0.000 1.930 23 A HA 0.441 4.761 4.320 -0.000 0.000 0.217 23 A C 0.924 178.217 177.584 -0.486 0.000 1.175 23 A CA 1.296 52.663 52.037 -1.116 0.000 0.627 23 A CB -0.332 17.943 19.000 -1.208 0.000 0.815 23 A HN 1.100 nan 8.150 nan 0.000 0.443 24 A N -1.635 120.882 122.820 -0.505 0.000 2.610 24 A HA 0.617 4.937 4.320 -0.000 0.000 0.291 24 A C -1.453 175.996 177.584 -0.226 0.000 1.086 24 A CA -0.458 51.429 52.037 -0.251 0.000 0.677 24 A CB 0.807 19.684 19.000 -0.204 0.000 1.278 24 A HN 0.163 nan 8.150 nan 0.000 0.414 25 I N 1.114 121.643 120.570 -0.068 0.000 2.447 25 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 25 I C 0.099 176.246 176.117 0.049 0.000 1.023 25 I CA -0.247 61.037 61.300 -0.026 0.000 1.083 25 I CB 1.611 39.619 38.000 0.013 0.000 1.245 25 I HN 0.876 nan 8.210 nan 0.000 0.434 26 R N 3.949 124.450 120.500 0.001 0.000 2.229 26 R HA 0.516 4.856 4.340 -0.000 0.000 0.328 26 R C -0.661 175.669 176.300 0.048 0.000 1.009 26 R CA -0.015 56.094 56.100 0.015 0.000 0.864 26 R CB 0.954 31.239 30.300 -0.025 0.000 1.085 26 R HN 0.630 nan 8.270 nan 0.000 0.453 27 S N 3.609 119.366 115.700 0.095 0.000 2.746 27 S HA 0.514 4.984 4.470 -0.000 0.000 0.273 27 S C 0.267 174.915 174.600 0.080 0.000 1.172 27 S CA 0.362 58.619 58.200 0.096 0.000 1.116 27 S CB 0.797 64.084 63.200 0.146 0.000 1.057 27 S HN 1.109 nan 8.310 nan 0.000 0.483 28 G N 4.802 113.625 108.800 0.040 0.000 2.565 28 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.295 28 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.295 28 G C 0.215 175.121 174.900 0.011 0.000 1.165 28 G CA 0.553 45.669 45.100 0.026 0.000 0.977 28 G HN 0.895 nan 8.290 nan 0.000 0.546 29 D N 1.073 121.477 120.400 0.006 0.000 2.358 29 D HA 0.337 4.977 4.640 -0.000 0.000 0.224 29 D C 0.710 176.979 176.300 -0.051 0.000 1.123 29 D CA 0.200 54.189 54.000 -0.019 0.000 0.833 29 D CB 0.175 40.965 40.800 -0.016 0.000 0.946 29 D HN 0.481 nan 8.370 nan 0.000 0.505 30 L N 0.328 121.519 121.223 -0.054 0.000 2.388 30 L HA 0.448 4.788 4.340 -0.000 0.000 0.264 30 L C -1.239 175.516 176.870 -0.191 0.000 0.998 30 L CA -1.278 53.452 54.840 -0.182 0.000 0.817 30 L CB 2.773 44.675 42.059 -0.261 0.000 1.338 30 L HN -0.109 nan 8.230 nan 0.000 0.414 31 L N 2.396 123.429 121.223 -0.317 0.000 2.319 31 L HA 0.549 4.889 4.340 -0.000 0.000 0.281 31 L C -1.384 175.281 176.870 -0.341 0.000 1.005 31 L CA 0.157 54.874 54.840 -0.205 0.000 0.828 31 L CB 0.990 42.963 42.059 -0.142 0.000 1.227 31 L HN 0.223 nan 8.230 nan 0.000 0.415 32 F N 5.261 125.177 119.950 -0.058 0.000 2.361 32 F HA 0.478 5.005 4.527 -0.000 0.000 0.364 32 F C 0.124 175.886 175.800 -0.064 0.000 1.120 32 F CA -0.680 57.290 58.000 -0.051 0.000 1.102 32 F CB 1.287 40.262 39.000 -0.041 0.000 1.183 32 F HN 0.102 nan 8.300 nan 0.000 0.476 33 V N 2.672 122.621 119.914 0.059 0.000 2.509 33 V HA 0.294 4.414 4.120 -0.000 0.000 0.284 33 V C 0.356 176.485 176.094 0.057 0.000 1.047 33 V CA -0.811 61.499 62.300 0.017 0.000 0.952 33 V CB 1.318 33.132 31.823 -0.015 0.000 0.988 33 V HN 0.754 nan 8.190 nan 0.000 0.469 34 S N 2.599 118.339 115.700 0.066 0.000 2.584 34 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 34 S C 0.831 175.495 174.600 0.108 0.000 1.346 34 S CA 0.000 58.288 58.200 0.146 0.000 1.018 34 S CB 0.829 64.225 63.200 0.327 0.000 0.899 34 S HN 1.148 nan 8.310 nan 0.000 0.542 35 G N 1.615 110.463 108.800 0.081 0.000 2.353 35 G HA2 0.211 4.171 3.960 -0.000 0.000 0.239 35 G HA3 0.211 4.171 3.960 -0.000 0.000 0.239 35 G C -0.369 174.529 174.900 -0.003 0.000 1.295 35 G CA -0.344 44.766 45.100 0.018 0.000 0.884 35 G HN 0.484 nan 8.290 nan 0.000 0.537 36 Q N -0.169 119.598 119.800 -0.055 0.000 2.245 36 Q HA 0.535 4.875 4.340 -0.000 0.000 0.256 36 Q C 0.227 176.143 176.000 -0.141 0.000 0.942 36 Q CA -0.633 55.134 55.803 -0.060 0.000 0.896 36 Q CB 1.977 30.703 28.738 -0.020 0.000 1.272 36 Q HN 0.610 nan 8.270 nan 0.000 0.442 37 V N -2.333 117.452 119.914 -0.215 0.000 3.102 37 V HA 0.846 4.966 4.120 -0.000 0.000 0.312 37 V C 0.339 176.334 176.094 -0.164 0.000 1.135 37 V CA -1.166 60.946 62.300 -0.313 0.000 1.022 37 V CB 1.785 32.978 31.823 -1.050 0.000 1.056 37 V HN 0.771 nan 8.190 nan 0.000 0.436 38 G N 1.908 110.725 108.800 0.029 0.000 3.101 38 G HA2 0.459 4.419 3.960 -0.000 0.000 0.272 38 G HA3 0.459 4.419 3.960 -0.000 0.000 0.272 38 G C 0.295 175.345 174.900 0.250 0.000 0.801 38 G CA 0.416 45.597 45.100 0.135 0.000 1.978 38 G HN 1.304 nan 8.290 nan 0.000 0.591 39 S N 0.977 116.777 115.700 0.166 0.000 2.549 39 S HA 0.742 5.212 4.470 -0.000 0.000 0.297 39 S C 0.269 174.986 174.600 0.196 0.000 1.115 39 S CA -1.038 57.339 58.200 0.294 0.000 1.059 39 S CB 2.500 65.825 63.200 0.209 0.000 1.046 39 S HN 0.353 nan 8.310 nan 0.000 0.506 40 R N 0.886 121.493 120.500 0.179 0.000 2.668 40 R HA 0.363 4.703 4.340 -0.000 0.000 0.268 40 R C 1.509 177.864 176.300 0.092 0.000 1.232 40 R CA -0.411 55.758 56.100 0.115 0.000 1.166 40 R CB -0.130 30.219 30.300 0.082 0.000 1.179 40 R HN 0.915 nan 8.270 nan 0.000 0.606 41 E N 0.245 120.462 120.200 0.028 0.000 2.204 41 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 41 E C 0.404 176.999 176.600 -0.009 0.000 0.990 41 E CA 1.706 58.078 56.400 -0.047 0.000 0.821 41 E CB 0.074 29.709 29.700 -0.109 0.000 0.750 41 E HN 0.623 nan 8.360 nan 0.000 0.477 42 D N -2.216 118.196 120.400 0.021 0.000 2.349 42 D HA 0.056 4.696 4.640 -0.000 0.000 0.215 42 D C 1.210 177.546 176.300 0.059 0.000 1.016 42 D CA 0.715 54.731 54.000 0.027 0.000 0.870 42 D CB 0.482 41.294 40.800 0.021 0.000 0.917 42 D HN 0.190 nan 8.370 nan 0.000 0.524 43 G N -0.110 108.751 108.800 0.102 0.000 2.176 43 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 43 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 43 G C 0.459 175.503 174.900 0.240 0.000 0.986 43 G CA 0.260 45.465 45.100 0.175 0.000 0.643 43 G HN 0.762 nan 8.290 nan 0.000 0.522 44 T N 0.050 114.691 114.554 0.144 0.000 2.922 44 T HA 0.701 5.051 4.350 -0.000 0.000 0.285 44 T C -2.197 172.560 174.700 0.095 0.000 1.005 44 T CA -1.465 60.667 62.100 0.053 0.000 1.061 44 T CB 2.819 71.693 68.868 0.009 0.000 1.007 44 T HN 0.178 nan 8.240 nan 0.000 0.502 45 P HA 0.221 nan 4.420 nan 0.000 0.277 45 P C -0.338 177.004 177.300 0.070 0.000 1.240 45 P CA -0.419 62.694 63.100 0.021 0.000 0.798 45 P CB 0.651 32.120 31.700 -0.386 0.000 0.979 46 E N 2.975 123.257 120.200 0.137 0.000 2.257 46 E HA 0.097 4.447 4.350 -0.000 0.000 0.278 46 E C -1.615 175.032 176.600 0.078 0.000 1.049 46 E CA -1.984 54.471 56.400 0.092 0.000 0.876 46 E CB 0.417 30.172 29.700 0.093 0.000 1.035 46 E HN 0.245 nan 8.360 nan 0.000 0.419 47 P HA -0.167 nan 4.420 nan 0.000 0.215 47 P C -0.058 177.292 177.300 0.083 0.000 1.163 47 P CA 1.179 64.311 63.100 0.053 0.000 0.894 47 P CB 0.140 31.861 31.700 0.035 0.000 0.791 48 D N -2.031 118.414 120.400 0.075 0.000 2.425 48 D HA -0.025 4.615 4.640 -0.000 0.000 0.247 48 D C 0.863 177.240 176.300 0.129 0.000 1.147 48 D CA -0.204 53.850 54.000 0.092 0.000 0.879 48 D CB 0.039 40.872 40.800 0.054 0.000 1.179 48 D HN -0.155 nan 8.370 nan 0.000 0.456 49 F N 2.985 122.949 119.950 0.023 0.000 2.026 49 F HA -0.183 4.344 4.527 0.000 0.000 0.296 49 F C 2.217 178.025 175.800 0.012 0.000 1.133 49 F CA 1.962 59.981 58.000 0.031 0.000 1.188 49 F CB -0.574 38.442 39.000 0.026 0.000 0.968 49 F HN 0.597 nan 8.300 nan 0.000 0.476 50 Q N -0.456 119.276 119.800 -0.112 0.000 2.197 50 Q HA -0.256 4.084 4.340 -0.000 0.000 0.207 50 Q C 2.113 177.991 176.000 -0.203 0.000 0.984 50 Q CA 1.699 57.363 55.803 -0.231 0.000 0.869 50 Q CB -0.111 28.586 28.738 -0.068 0.000 0.906 50 Q HN 0.481 nan 8.270 nan 0.000 0.426 51 Q N 0.043 119.781 119.800 -0.104 0.000 2.123 51 Q HA -0.177 4.163 4.340 -0.000 0.000 0.199 51 Q C 1.792 177.755 176.000 -0.062 0.000 0.966 51 Q CA 1.340 57.109 55.803 -0.056 0.000 0.845 51 Q CB -0.169 28.566 28.738 -0.006 0.000 0.907 51 Q HN 0.546 nan 8.270 nan 0.000 0.439 52 Q N 0.213 119.958 119.800 -0.092 0.000 2.084 52 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 52 Q C 2.035 177.957 176.000 -0.131 0.000 0.978 52 Q CA 1.284 57.065 55.803 -0.038 0.000 0.844 52 Q CB 0.249 29.010 28.738 0.039 0.000 0.898 52 Q HN 0.171 nan 8.270 nan 0.000 0.426 53 V N 0.952 120.623 119.914 -0.406 0.000 2.343 53 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 53 V C 2.331 178.360 176.094 -0.108 0.000 1.051 53 V CA 2.079 64.041 62.300 -0.563 0.000 1.036 53 V CB -0.554 30.766 31.823 -0.838 0.000 0.654 53 V HN 0.346 nan 8.190 nan 0.000 0.451 54 R N -0.544 119.924 120.500 -0.053 0.000 2.075 54 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 54 R C 2.243 178.623 176.300 0.133 0.000 1.126 54 R CA 1.427 57.569 56.100 0.069 0.000 0.963 54 R CB -0.558 29.738 30.300 -0.008 0.000 0.858 54 R HN 0.366 nan 8.270 nan 0.000 0.435 55 L N 0.877 122.148 121.223 0.079 0.000 2.083 55 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 55 L C 2.196 179.143 176.870 0.129 0.000 1.083 55 L CA 1.789 56.693 54.840 0.106 0.000 0.752 55 L CB -0.675 41.440 42.059 0.093 0.000 0.899 55 L HN 0.132 nan 8.230 nan 0.000 0.433 56 A N -0.916 121.966 122.820 0.103 0.000 1.908 56 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 56 A C 2.127 179.757 177.584 0.076 0.000 1.181 56 A CA 2.032 54.117 52.037 0.081 0.000 0.627 56 A CB -1.107 17.983 19.000 0.150 0.000 0.818 56 A HN 0.450 nan 8.150 nan 0.000 0.445 57 F N 0.460 120.504 119.950 0.156 0.000 2.234 57 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 57 F C 2.073 178.051 175.800 0.296 0.000 1.087 57 F CA 1.582 59.704 58.000 0.204 0.000 1.340 57 F CB -0.216 38.837 39.000 0.089 0.000 1.031 57 F HN 0.208 nan 8.300 nan 0.000 0.500 58 D N -0.217 120.398 120.400 0.358 0.000 2.117 58 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 58 D C 1.948 178.385 176.300 0.230 0.000 0.982 58 D CA 0.999 55.156 54.000 0.262 0.000 0.828 58 D CB -0.484 40.415 40.800 0.166 0.000 0.967 58 D HN 0.175 nan 8.370 nan 0.000 0.464 59 N N 0.660 119.468 118.700 0.180 0.000 2.166 59 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 59 N C 1.909 177.496 175.510 0.128 0.000 1.019 59 N CA 0.304 53.426 53.050 0.121 0.000 0.856 59 N CB -0.371 38.170 38.487 0.091 0.000 0.993 59 N HN 0.174 nan 8.380 nan 0.000 0.426 60 L N 1.261 122.597 121.223 0.188 0.000 1.994 60 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 60 L C 2.279 179.297 176.870 0.246 0.000 1.071 60 L CA 1.856 56.823 54.840 0.212 0.000 0.745 60 L CB -1.083 41.135 42.059 0.266 0.000 0.892 60 L HN 0.298 nan 8.230 nan 0.000 0.431 61 H N -0.372 118.847 119.070 0.249 0.000 2.352 61 H HA -0.147 4.408 4.556 -0.000 0.000 0.299 61 H C 1.946 177.239 175.328 -0.059 0.000 1.097 61 H CA 1.682 57.706 56.048 -0.039 0.000 1.311 61 H CB 0.188 29.820 29.762 -0.217 0.000 1.377 61 H HN 0.511 nan 8.280 nan 0.000 0.504 62 A N -0.137 122.737 122.820 0.091 0.000 1.933 62 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 62 A C 2.640 180.190 177.584 -0.057 0.000 1.175 62 A CA 2.014 54.062 52.037 0.018 0.000 0.628 62 A CB -0.872 18.142 19.000 0.023 0.000 0.814 62 A HN 0.496 nan 8.150 nan 0.000 0.444 63 T N 0.381 114.905 114.554 -0.051 0.000 2.777 63 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 63 T C 1.829 176.462 174.700 -0.111 0.000 1.040 63 T CA 1.316 63.364 62.100 -0.087 0.000 1.141 63 T CB -0.353 68.474 68.868 -0.069 0.000 0.868 63 T HN 0.354 nan 8.240 nan 0.000 0.444 64 L N 0.884 122.036 121.223 -0.119 0.000 2.012 64 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 64 L C 3.093 179.846 176.870 -0.195 0.000 1.073 64 L CA 1.325 56.072 54.840 -0.157 0.000 0.748 64 L CB -0.749 41.195 42.059 -0.191 0.000 0.891 64 L HN 0.251 nan 8.230 nan 0.000 0.431 65 A N 0.142 122.810 122.820 -0.253 0.000 1.917 65 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 65 A C 2.486 180.005 177.584 -0.108 0.000 1.182 65 A CA 1.949 53.871 52.037 -0.193 0.000 0.633 65 A CB -0.837 18.072 19.000 -0.151 0.000 0.819 65 A HN 0.444 nan 8.150 nan 0.000 0.448 66 A N -0.905 121.860 122.820 -0.091 0.000 2.076 66 A HA 0.187 4.507 4.320 -0.000 0.000 0.220 66 A C 2.085 179.628 177.584 -0.068 0.000 1.160 66 A CA 1.951 53.951 52.037 -0.062 0.000 0.653 66 A CB -0.568 18.397 19.000 -0.059 0.000 0.801 66 A HN 1.210 nan 8.150 nan 0.000 0.455 67 A N -2.518 120.250 122.820 -0.086 0.000 2.390 67 A HA 0.469 4.789 4.320 -0.000 0.000 0.232 67 A C 1.590 179.132 177.584 -0.069 0.000 1.233 67 A CA 0.995 52.986 52.037 -0.077 0.000 0.907 67 A CB -0.439 18.508 19.000 -0.088 0.000 0.967 67 A HN 1.824 nan 8.150 nan 0.000 0.512 68 G N -1.443 107.311 108.800 -0.077 0.000 2.132 68 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.234 68 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.234 68 G C 0.210 175.061 174.900 -0.082 0.000 0.989 68 G CA 0.113 45.172 45.100 -0.069 0.000 0.676 68 G HN 0.631 nan 8.290 nan 0.000 0.522 69 C N 0.159 119.393 119.300 -0.110 0.000 2.345 69 C HA 1.021 5.481 4.460 -0.000 0.000 0.370 69 C C 0.911 175.788 174.990 -0.189 0.000 1.209 69 C CA 0.366 59.317 59.018 -0.112 0.000 2.133 69 C CB 1.327 29.012 27.740 -0.092 0.000 2.293 69 C HN 1.058 nan 8.230 nan 0.000 0.544 70 T N -2.241 112.228 114.554 -0.141 0.000 2.778 70 T HA 0.489 4.838 4.350 -0.000 0.000 0.293 70 T C 0.321 175.035 174.700 0.024 0.000 1.144 70 T CA -0.403 61.567 62.100 -0.216 0.000 1.010 70 T CB 0.420 69.233 68.868 -0.091 0.000 1.325 70 T HN 0.239 nan 8.240 nan 0.000 0.515 71 F N 1.042 121.064 119.950 0.119 0.000 2.333 71 F HA 0.055 4.582 4.527 0.000 0.000 0.300 71 F C 2.092 178.031 175.800 0.232 0.000 1.083 71 F CA 0.641 58.777 58.000 0.227 0.000 1.395 71 F CB -0.919 38.237 39.000 0.261 0.000 1.056 71 F HN 0.564 nan 8.300 nan 0.000 0.529 72 D N -0.172 120.422 120.400 0.324 0.000 2.310 72 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 72 D C 1.229 177.613 176.300 0.140 0.000 0.965 72 D CA 0.927 55.058 54.000 0.219 0.000 0.879 72 D CB -0.195 40.691 40.800 0.142 0.000 0.921 72 D HN 0.368 nan 8.370 nan 0.000 0.510 73 D N 0.271 120.741 120.400 0.117 0.000 2.339 73 D HA 0.072 4.712 4.640 -0.000 0.000 0.217 73 D C 0.889 177.213 176.300 0.040 0.000 1.050 73 D CA -0.085 53.946 54.000 0.052 0.000 0.856 73 D CB 1.101 41.908 40.800 0.013 0.000 0.922 73 D HN 0.254 nan 8.370 nan 0.000 0.518 74 I N 2.345 122.973 120.570 0.096 0.000 2.598 74 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 74 I C 1.788 177.898 176.117 -0.012 0.000 1.140 74 I CA 0.166 61.494 61.300 0.047 0.000 1.420 74 I CB 0.811 38.879 38.000 0.113 0.000 1.387 74 I HN -0.059 nan 8.210 nan 0.000 0.553 75 I N 1.037 121.570 120.570 -0.061 0.000 4.139 75 I HA 0.430 4.600 4.170 -0.000 0.000 0.335 75 I C -0.133 175.932 176.117 -0.088 0.000 1.327 75 I CA 0.061 61.320 61.300 -0.067 0.000 1.112 75 I CB 0.535 38.492 38.000 -0.072 0.000 1.058 75 I HN 0.443 nan 8.210 nan 0.000 0.396 76 D N 0.609 120.937 120.400 -0.121 0.000 2.927 76 D HA 0.562 5.202 4.640 -0.000 0.000 0.219 76 D C -1.445 174.721 176.300 -0.224 0.000 1.248 76 D CA -0.261 53.653 54.000 -0.144 0.000 0.861 76 D CB 2.957 43.692 40.800 -0.109 0.000 1.677 76 D HN -0.078 nan 8.370 nan 0.000 0.511 77 V N 2.620 122.336 119.914 -0.330 0.000 2.638 77 V HA 0.689 4.809 4.120 -0.000 0.000 0.306 77 V C -0.448 175.260 176.094 -0.644 0.000 1.052 77 V CA -0.541 61.409 62.300 -0.583 0.000 0.885 77 V CB 2.096 33.308 31.823 -1.018 0.000 0.999 77 V HN 0.718 nan 8.190 nan 0.000 0.424 78 T N 2.962 117.156 114.554 -0.601 0.000 2.879 78 T HA 0.594 4.944 4.350 -0.000 0.000 0.290 78 T C -0.390 173.834 174.700 -0.793 0.000 0.993 78 T CA -0.608 61.131 62.100 -0.602 0.000 0.975 78 T CB 1.634 70.241 68.868 -0.435 0.000 0.981 78 T HN 0.823 nan 8.240 nan 0.000 0.439 79 S N 2.131 117.378 115.700 -0.755 0.000 2.513 79 S HA 0.869 5.339 4.470 -0.000 0.000 0.299 79 S C -1.093 172.822 174.600 -1.141 0.000 1.087 79 S CA -0.893 56.848 58.200 -0.765 0.000 1.012 79 S CB 0.940 64.128 63.200 -0.020 0.000 1.044 79 S HN 0.434 nan 8.310 nan 0.000 0.485 80 F N 1.209 120.726 119.950 -0.723 0.000 2.508 80 F HA 0.561 5.088 4.527 -0.000 0.000 0.325 80 F C 0.595 175.876 175.800 -0.865 0.000 1.090 80 F CA -0.593 57.043 58.000 -0.607 0.000 0.945 80 F CB 1.655 40.472 39.000 -0.306 0.000 1.156 80 F HN 0.582 nan 8.300 nan 0.000 0.463 81 H N -0.077 119.142 119.070 0.248 0.000 2.771 81 H HA 0.227 4.783 4.556 -0.000 0.000 0.361 81 H C 0.423 175.866 175.328 0.192 0.000 1.108 81 H CA -0.445 55.752 56.048 0.247 0.000 1.201 81 H CB 1.914 31.829 29.762 0.255 0.000 1.681 81 H HN 0.689 nan 8.280 nan 0.000 0.534 82 T N -1.970 112.740 114.554 0.260 0.000 3.043 82 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 82 T C 0.529 175.304 174.700 0.125 0.000 1.094 82 T CA 0.919 63.118 62.100 0.165 0.000 1.127 82 T CB 0.173 69.116 68.868 0.125 0.000 0.905 82 T HN 0.474 nan 8.240 nan 0.000 0.490 83 D N 1.083 121.555 120.400 0.120 0.000 3.449 83 D HA 0.224 4.864 4.640 -0.000 0.000 0.262 83 D C -1.968 174.365 176.300 0.055 0.000 1.343 83 D CA -1.576 52.457 54.000 0.056 0.000 0.787 83 D CB 0.896 41.683 40.800 -0.022 0.000 1.412 83 D HN -0.032 nan 8.370 nan 0.000 0.652 84 P HA -0.224 nan 4.420 nan 0.000 0.217 84 P C 1.187 178.574 177.300 0.145 0.000 1.148 84 P CA 1.037 64.213 63.100 0.126 0.000 0.834 84 P CB 0.561 32.353 31.700 0.154 0.000 0.783 85 E N 0.117 120.393 120.200 0.127 0.000 2.058 85 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 85 E C 1.460 178.081 176.600 0.035 0.000 0.997 85 E CA 1.021 57.516 56.400 0.159 0.000 0.801 85 E CB -0.604 29.151 29.700 0.092 0.000 0.746 85 E HN 0.418 nan 8.360 nan 0.000 0.450 86 N N 0.540 119.200 118.700 -0.066 0.000 2.314 86 N HA 0.019 4.759 4.740 -0.000 0.000 0.200 86 N C 0.883 176.244 175.510 -0.248 0.000 1.135 86 N CA 0.206 53.152 53.050 -0.174 0.000 0.835 86 N CB 0.626 39.027 38.487 -0.143 0.000 0.989 86 N HN 0.311 nan 8.380 nan 0.000 0.478 87 Q N -0.833 118.850 119.800 -0.194 0.000 2.211 87 Q HA 0.120 4.460 4.340 -0.000 0.000 0.242 87 Q C 1.231 177.271 176.000 0.066 0.000 0.825 87 Q CA -0.198 55.517 55.803 -0.146 0.000 0.951 87 Q CB 0.049 28.627 28.738 -0.266 0.000 1.130 87 Q HN 0.329 nan 8.270 nan 0.000 0.496 88 F N 1.611 121.556 119.950 -0.008 0.000 2.171 88 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 88 F C 1.418 177.211 175.800 -0.011 0.000 1.090 88 F CA 1.249 59.230 58.000 -0.032 0.000 1.293 88 F CB -0.336 38.614 39.000 -0.084 0.000 1.013 88 F HN -0.146 nan 8.300 nan 0.000 0.486 89 E N 0.769 120.731 120.200 -0.398 0.000 2.077 89 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 89 E C 1.892 178.471 176.600 -0.035 0.000 0.989 89 E CA 1.549 57.839 56.400 -0.183 0.000 0.800 89 E CB -0.500 28.996 29.700 -0.340 0.000 0.746 89 E HN 0.448 nan 8.360 nan 0.000 0.452 90 D N 0.269 120.671 120.400 0.004 0.000 2.117 90 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 90 D C 2.011 178.335 176.300 0.040 0.000 0.982 90 D CA 0.865 54.906 54.000 0.068 0.000 0.828 90 D CB -0.033 40.915 40.800 0.247 0.000 0.967 90 D HN 0.190 nan 8.370 nan 0.000 0.464 91 I N 0.593 121.231 120.570 0.112 0.000 2.226 91 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 91 I C 2.607 178.738 176.117 0.024 0.000 1.100 91 I CA 0.798 62.143 61.300 0.074 0.000 1.374 91 I CB -0.211 37.910 38.000 0.202 0.000 1.057 91 I HN -0.034 nan 8.210 nan 0.000 0.413 92 M N -0.087 119.528 119.600 0.024 0.000 2.159 92 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 92 M C 2.378 178.643 176.300 -0.059 0.000 1.063 92 M CA 1.784 57.062 55.300 -0.037 0.000 1.110 92 M CB -0.593 32.007 32.600 0.000 0.000 1.374 92 M HN 0.236 nan 8.290 nan 0.000 0.411 93 T N 0.629 115.157 114.554 -0.043 0.000 2.665 93 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 93 T C 1.783 176.421 174.700 -0.103 0.000 1.035 93 T CA 1.680 63.743 62.100 -0.062 0.000 1.151 93 T CB -0.353 68.485 68.868 -0.051 0.000 0.862 93 T HN 0.181 nan 8.240 nan 0.000 0.438 94 V N 1.513 121.350 119.914 -0.128 0.000 2.379 94 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 94 V C 2.424 178.320 176.094 -0.331 0.000 1.044 94 V CA 1.626 63.793 62.300 -0.221 0.000 1.036 94 V CB -0.580 31.114 31.823 -0.215 0.000 0.664 94 V HN 0.457 nan 8.190 nan 0.000 0.453 95 K N 0.680 120.951 120.400 -0.214 0.000 2.057 95 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 95 K C 1.802 178.341 176.600 -0.101 0.000 1.049 95 K CA 1.766 57.965 56.287 -0.148 0.000 0.931 95 K CB -0.187 32.286 32.500 -0.045 0.000 0.714 95 K HN 0.420 nan 8.250 nan 0.000 0.440 96 N N 1.002 119.639 118.700 -0.105 0.000 2.512 96 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 96 N C 1.191 176.662 175.510 -0.064 0.000 1.073 96 N CA 0.766 53.778 53.050 -0.063 0.000 0.911 96 N CB 0.267 38.712 38.487 -0.070 0.000 0.964 96 N HN 0.453 nan 8.380 nan 0.000 0.447 97 E N 0.239 120.358 120.200 -0.135 0.000 2.140 97 E HA 0.141 4.491 4.350 -0.000 0.000 0.191 97 E C 1.716 178.207 176.600 -0.182 0.000 0.973 97 E CA 0.200 56.519 56.400 -0.136 0.000 0.829 97 E CB 0.296 29.902 29.700 -0.157 0.000 0.781 97 E HN 0.208 nan 8.360 nan 0.000 0.466 98 I N -0.121 120.241 120.570 -0.346 0.000 2.400 98 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 98 I C 0.160 175.970 176.117 -0.513 0.000 1.109 98 I CA 0.436 61.416 61.300 -0.533 0.000 1.425 98 I CB 0.297 37.660 38.000 -1.061 0.000 1.094 98 I HN -0.010 nan 8.210 nan 0.000 0.425 99 F N 1.333 121.269 119.950 -0.024 0.000 2.344 99 F HA 0.186 4.713 4.527 0.000 0.000 0.344 99 F C 1.603 177.505 175.800 0.170 0.000 1.140 99 F CA -0.723 57.348 58.000 0.119 0.000 1.256 99 F CB 0.127 39.227 39.000 0.165 0.000 1.573 99 F HN -0.069 nan 8.300 nan 0.000 0.547 100 S N 0.347 116.194 115.700 0.245 0.000 2.395 100 S HA 0.389 4.859 4.470 -0.000 0.000 0.225 100 S C 0.903 175.671 174.600 0.280 0.000 1.027 100 S CA 0.392 58.713 58.200 0.202 0.000 0.965 100 S CB 0.143 63.398 63.200 0.092 0.000 0.812 100 S HN 0.391 nan 8.310 nan 0.000 0.482 101 A N 2.073 125.022 122.820 0.215 0.000 2.498 101 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 101 A C -2.916 174.454 177.584 -0.357 0.000 1.075 101 A CA -2.107 49.930 52.037 0.001 0.000 0.714 101 A CB 0.898 19.893 19.000 -0.009 0.000 1.299 101 A HN 0.200 nan 8.150 nan 0.000 0.407 102 P HA 0.289 nan 4.420 nan 0.000 0.272 102 P C -2.437 174.669 177.300 -0.323 0.000 1.240 102 P CA -0.688 61.891 63.100 -0.869 0.000 0.791 102 P CB -0.472 30.783 31.700 -0.741 0.000 0.978 103 P HA 0.135 nan 4.420 nan 0.000 0.271 103 P C -0.692 176.514 177.300 -0.157 0.000 1.226 103 P CA 0.180 63.164 63.100 -0.194 0.000 0.765 103 P CB 0.094 31.752 31.700 -0.071 0.000 0.835 104 Y N 3.875 124.185 120.300 0.016 0.000 2.314 104 Y HA 0.252 4.802 4.550 -0.000 0.000 0.334 104 Y C -0.889 174.972 175.900 -0.066 0.000 1.266 104 Y CA -1.902 56.188 58.100 -0.017 0.000 1.391 104 Y CB -0.688 37.762 38.460 -0.015 0.000 1.306 104 Y HN 0.401 nan 8.280 nan 0.000 0.558 105 P HA 0.105 nan 4.420 nan 0.000 0.274 105 P C -0.801 176.526 177.300 0.046 0.000 1.256 105 P CA -0.540 62.517 63.100 -0.070 0.000 0.795 105 P CB 0.836 32.342 31.700 -0.324 0.000 1.038 106 N N -0.257 118.455 118.700 0.020 0.000 2.328 106 N HA 0.170 4.910 4.740 -0.000 0.000 0.277 106 N C -0.678 174.930 175.510 0.162 0.000 1.286 106 N CA -0.196 52.896 53.050 0.070 0.000 0.949 106 N CB 0.175 38.671 38.487 0.016 0.000 1.136 106 N HN 0.583 nan 8.380 nan 0.000 0.550 107 W N -1.769 119.486 121.300 -0.074 0.000 3.700 107 W HA 0.285 4.945 4.660 -0.000 0.000 0.279 107 W C -1.840 174.641 176.519 -0.064 0.000 1.270 107 W CA -0.301 56.999 57.345 -0.075 0.000 1.216 107 W CB 1.462 30.878 29.460 -0.073 0.000 1.292 107 W HN 0.522 nan 8.180 nan 0.000 0.557 108 T N 3.320 117.959 114.554 0.141 0.000 2.965 108 T HA 0.626 4.976 4.350 -0.000 0.000 0.306 108 T C -0.461 174.323 174.700 0.140 0.000 0.991 108 T CA -0.305 61.860 62.100 0.109 0.000 1.001 108 T CB 1.202 70.049 68.868 -0.035 0.000 0.984 108 T HN 0.506 nan 8.240 nan 0.000 0.446 109 A N 3.249 126.228 122.820 0.264 0.000 2.303 109 A HA 0.868 5.188 4.320 -0.000 0.000 0.320 109 A C -0.538 177.154 177.584 0.181 0.000 1.192 109 A CA -0.591 51.627 52.037 0.301 0.000 0.821 109 A CB 0.832 20.074 19.000 0.402 0.000 1.188 109 A HN 0.666 nan 8.150 nan 0.000 0.492 110 V N 1.375 121.366 119.914 0.127 0.000 2.876 110 V HA 0.696 4.816 4.120 -0.000 0.000 0.312 110 V C 0.702 176.939 176.094 0.238 0.000 1.085 110 V CA -0.356 62.035 62.300 0.153 0.000 0.945 110 V CB 2.314 34.205 31.823 0.113 0.000 1.017 110 V HN 1.173 nan 8.190 nan 0.000 0.428 111 G N 2.179 111.111 108.800 0.221 0.000 2.333 111 G HA2 0.572 4.532 3.960 -0.000 0.000 0.290 111 G HA3 0.572 4.532 3.960 -0.000 0.000 0.290 111 G C -0.398 174.617 174.900 0.191 0.000 1.150 111 G CA -0.121 45.112 45.100 0.222 0.000 0.895 111 G HN 0.957 nan 8.290 nan 0.000 0.444 112 V N 0.335 120.368 119.914 0.198 0.000 3.103 112 V HA 0.803 4.923 4.120 -0.000 0.000 0.318 112 V C 1.026 177.211 176.094 0.151 0.000 1.114 112 V CA 0.020 62.419 62.300 0.165 0.000 1.020 112 V CB 1.586 33.502 31.823 0.153 0.000 1.085 112 V HN 0.738 nan 8.190 nan 0.000 0.446 113 T N -3.125 111.521 114.554 0.153 0.000 3.037 113 T HA 0.220 4.570 4.350 -0.000 0.000 0.251 113 T C -0.039 174.821 174.700 0.266 0.000 1.079 113 T CA 0.449 62.649 62.100 0.167 0.000 1.067 113 T CB -0.206 68.739 68.868 0.128 0.000 0.948 113 T HN 1.055 nan 8.240 nan 0.000 0.496 114 W N 0.030 121.336 121.300 0.011 0.000 3.479 114 W HA 0.565 5.225 4.660 0.000 0.000 0.304 114 W C -2.139 174.378 176.519 -0.004 0.000 1.243 114 W CA -1.079 56.270 57.345 0.007 0.000 1.202 114 W CB 1.056 30.508 29.460 -0.013 0.000 1.346 114 W HN -0.102 nan 8.180 nan 0.000 0.539 115 L N 6.493 127.298 121.223 -0.696 0.000 2.928 115 L HA 0.363 4.703 4.340 -0.000 0.000 0.318 115 L C 0.927 177.235 176.870 -0.936 0.000 1.305 115 L CA -0.101 54.321 54.840 -0.697 0.000 0.756 115 L CB 0.499 42.437 42.059 -0.201 0.000 1.155 115 L HN 0.935 nan 8.230 nan 0.000 0.561 116 A N -0.059 121.456 122.820 -2.175 0.000 2.783 116 A HA -0.092 4.228 4.320 -0.000 0.000 0.292 116 A C 1.514 178.821 177.584 -0.463 0.000 1.495 116 A CA 1.389 52.743 52.037 -1.137 0.000 0.787 116 A CB -1.699 16.963 19.000 -0.563 0.000 1.017 116 A HN 1.399 nan 8.150 nan 0.000 0.516 117 G N -3.838 104.662 108.800 -0.501 0.000 2.232 117 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.226 117 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.226 117 G C 0.116 174.718 174.900 -0.497 0.000 0.996 117 G CA 0.340 45.188 45.100 -0.422 0.000 0.626 117 G HN 1.279 nan 8.290 nan 0.000 0.509 118 F N 1.044 120.894 119.950 -0.168 0.000 2.380 118 F HA 0.610 5.137 4.527 -0.000 0.000 0.319 118 F C 1.140 176.957 175.800 0.028 0.000 1.113 118 F CA -0.389 57.590 58.000 -0.036 0.000 1.056 118 F CB 0.806 39.785 39.000 -0.035 0.000 1.289 118 F HN -0.124 nan 8.300 nan 0.000 0.515 119 D N -0.018 120.614 120.400 0.387 0.000 2.469 119 D HA 0.092 4.732 4.640 -0.000 0.000 0.213 119 D C -0.836 175.830 176.300 0.611 0.000 1.135 119 D CA 0.588 54.834 54.000 0.410 0.000 0.834 119 D CB 0.818 41.874 40.800 0.426 0.000 1.009 119 D HN 0.244 nan 8.370 nan 0.000 0.507 120 F N 1.268 121.431 119.950 0.354 0.000 2.628 120 F HA 0.406 4.933 4.527 -0.000 0.000 0.309 120 F C -1.777 174.091 175.800 0.113 0.000 1.108 120 F CA -0.693 57.479 58.000 0.286 0.000 0.971 120 F CB 2.122 41.308 39.000 0.310 0.000 1.279 120 F HN -0.313 nan 8.300 nan 0.000 0.441 121 E N 5.872 125.624 120.200 -0.747 0.000 2.352 121 E HA 0.561 4.911 4.350 -0.000 0.000 0.280 121 E C -2.106 174.046 176.600 -0.748 0.000 0.930 121 E CA -0.816 55.267 56.400 -0.530 0.000 0.765 121 E CB 2.408 32.022 29.700 -0.144 0.000 1.219 121 E HN 0.775 nan 8.360 nan 0.000 0.434 122 I N 3.756 124.019 120.570 -0.512 0.000 2.468 122 I HA 0.392 4.562 4.170 -0.000 0.000 0.285 122 I C -1.380 174.607 176.117 -0.217 0.000 1.039 122 I CA -0.601 60.435 61.300 -0.440 0.000 1.074 122 I CB 0.922 38.660 38.000 -0.436 0.000 1.228 122 I HN 0.412 nan 8.210 nan 0.000 0.436 123 K N 6.957 127.255 120.400 -0.169 0.000 2.211 123 K HA 0.660 4.980 4.320 -0.000 0.000 0.275 123 K C -1.720 174.798 176.600 -0.137 0.000 1.024 123 K CA -0.471 55.784 56.287 -0.054 0.000 0.887 123 K CB 1.563 34.125 32.500 0.103 0.000 1.084 123 K HN 0.488 nan 8.250 nan 0.000 0.463 124 V N 5.665 125.526 119.914 -0.088 0.000 2.962 124 V HA 0.521 4.641 4.120 -0.000 0.000 0.313 124 V C -0.654 175.384 176.094 -0.093 0.000 1.099 124 V CA -0.902 61.332 62.300 -0.110 0.000 0.971 124 V CB 2.151 33.926 31.823 -0.081 0.000 1.028 124 V HN 0.707 nan 8.190 nan 0.000 0.430 125 I N 2.766 123.251 120.570 -0.142 0.000 2.498 125 I HA 0.790 4.960 4.170 -0.000 0.000 0.290 125 I C -0.126 175.866 176.117 -0.210 0.000 1.032 125 I CA -0.571 60.580 61.300 -0.248 0.000 1.073 125 I CB 1.974 39.788 38.000 -0.311 0.000 1.251 125 I HN 0.695 nan 8.210 nan 0.000 0.426 126 A N 5.267 127.949 122.820 -0.230 0.000 2.413 126 A HA 0.873 5.193 4.320 -0.000 0.000 0.307 126 A C -0.749 176.733 177.584 -0.170 0.000 1.087 126 A CA -0.817 51.133 52.037 -0.145 0.000 0.750 126 A CB 1.385 20.335 19.000 -0.083 0.000 1.296 126 A HN 0.806 nan 8.150 nan 0.000 0.423 127 R N 0.718 121.151 120.500 -0.111 0.000 2.297 127 R HA 0.668 5.008 4.340 -0.000 0.000 0.308 127 R C -1.247 175.009 176.300 -0.073 0.000 1.029 127 R CA -0.038 56.004 56.100 -0.097 0.000 0.929 127 R CB 0.338 30.598 30.300 -0.066 0.000 1.046 127 R HN 0.424 nan 8.270 nan 0.000 0.461 128 I N 3.744 124.272 120.570 -0.071 0.000 2.502 128 I HA 0.290 4.460 4.170 -0.000 0.000 0.276 128 I C -2.217 173.878 176.117 -0.037 0.000 1.057 128 I CA -2.621 58.648 61.300 -0.052 0.000 1.163 128 I CB 1.739 39.706 38.000 -0.055 0.000 1.288 128 I HN 0.401 nan 8.210 nan 0.000 0.479 129 P HA -0.019 nan 4.420 nan 0.000 0.261 129 P C -0.859 176.431 177.300 -0.017 0.000 1.183 129 P CA 0.121 63.209 63.100 -0.021 0.000 0.761 129 P CB 0.321 32.011 31.700 -0.017 0.000 0.785 130 E N 2.997 123.189 120.200 -0.013 0.000 1.963 130 E HA 0.252 4.602 4.350 -0.000 0.000 0.274 130 E C -0.213 176.382 176.600 -0.008 0.000 1.061 130 E CA -0.359 56.035 56.400 -0.010 0.000 0.847 130 E CB 0.080 29.777 29.700 -0.006 0.000 1.083 130 E HN 0.387 nan 8.360 nan 0.000 0.402 131 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 131 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 131 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 131 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 131 Q HN 0.000 nan 8.270 nan 0.000 0.481