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 1fs2_1_D DATA FIRST_RESID 2 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMDXXXX XXPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHKDDXXX XXXXXXXXKR TDDIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFNI KNDFT 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.308 177.300 0.014 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 S N 0.509 116.219 115.700 0.017 0.000 2.552 3 S HA 0.726 5.196 4.470 -0.000 0.000 0.314 3 S C -0.749 173.868 174.600 0.029 0.000 1.099 3 S CA -0.410 57.805 58.200 0.025 0.000 1.070 3 S CB 0.508 63.724 63.200 0.026 0.000 0.998 3 S HN 0.385 nan 8.310 nan 0.000 0.474 4 I N 3.616 124.208 120.570 0.036 0.000 2.750 4 I HA 0.543 4.713 4.170 -0.000 0.000 0.308 4 I C -0.499 175.651 176.117 0.055 0.000 1.016 4 I CA -1.046 60.278 61.300 0.039 0.000 1.098 4 I CB 2.019 40.040 38.000 0.035 0.000 1.279 4 I HN 0.689 nan 8.210 nan 0.000 0.454 5 K N 6.026 126.460 120.400 0.056 0.000 2.339 5 K HA 0.538 4.858 4.320 -0.000 0.000 0.264 5 K C -1.137 175.518 176.600 0.091 0.000 0.986 5 K CA -0.499 55.834 56.287 0.076 0.000 0.866 5 K CB 1.659 34.194 32.500 0.059 0.000 1.103 5 K HN 0.412 nan 8.250 nan 0.000 0.441 6 L N 2.584 123.886 121.223 0.132 0.000 2.322 6 L HA 0.392 4.732 4.340 -0.000 0.000 0.279 6 L C -0.134 176.853 176.870 0.195 0.000 1.036 6 L CA -0.631 54.292 54.840 0.139 0.000 0.807 6 L CB 1.506 43.636 42.059 0.119 0.000 1.226 6 L HN 0.521 nan 8.230 nan 0.000 0.433 7 Q N 1.716 121.609 119.800 0.155 0.000 2.321 7 Q HA 0.343 4.682 4.340 -0.000 0.000 0.270 7 Q C -0.716 175.374 176.000 0.149 0.000 1.032 7 Q CA -0.566 55.337 55.803 0.167 0.000 0.784 7 Q CB 2.241 31.045 28.738 0.110 0.000 1.264 7 Q HN 0.803 nan 8.270 nan 0.000 0.448 8 S N 1.167 116.979 115.700 0.186 0.000 2.614 8 S HA 0.094 4.564 4.470 -0.000 0.000 0.265 8 S C 1.276 175.932 174.600 0.093 0.000 1.303 8 S CA 0.053 58.333 58.200 0.134 0.000 1.000 8 S CB 1.361 64.664 63.200 0.172 0.000 0.935 8 S HN 0.786 nan 8.310 nan 0.000 0.551 9 S N 0.546 116.282 115.700 0.060 0.000 2.400 9 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 9 S C 0.951 175.575 174.600 0.040 0.000 1.025 9 S CA 1.287 59.506 58.200 0.033 0.000 0.993 9 S CB -1.036 62.166 63.200 0.003 0.000 0.808 9 S HN 0.903 nan 8.310 nan 0.000 0.478 10 D N 0.262 120.696 120.400 0.056 0.000 2.336 10 D HA 0.349 4.989 4.640 -0.000 0.000 0.229 10 D C 1.420 177.755 176.300 0.058 0.000 1.061 10 D CA 0.560 54.592 54.000 0.054 0.000 0.875 10 D CB -0.519 40.316 40.800 0.059 0.000 0.904 10 D HN 0.601 nan 8.370 nan 0.000 0.525 11 G N 0.009 108.849 108.800 0.067 0.000 2.284 11 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.230 11 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.230 11 G C 0.105 175.043 174.900 0.064 0.000 1.021 11 G CA -0.123 45.011 45.100 0.057 0.000 0.619 11 G HN 0.434 nan 8.290 nan 0.000 0.510 12 E N 0.630 120.886 120.200 0.092 0.000 2.415 12 E HA 0.441 4.791 4.350 -0.000 0.000 0.262 12 E C 0.236 176.887 176.600 0.086 0.000 1.038 12 E CA 0.309 56.736 56.400 0.046 0.000 0.921 12 E CB 0.912 30.655 29.700 0.072 0.000 0.950 12 E HN 0.440 nan 8.360 nan 0.000 0.438 13 I N 2.805 123.314 120.570 -0.101 0.000 2.530 13 I HA 0.355 4.525 4.170 -0.000 0.000 0.297 13 I C -0.723 175.278 176.117 -0.192 0.000 1.011 13 I CA -0.674 60.626 61.300 0.001 0.000 1.107 13 I CB 0.839 38.836 38.000 -0.005 0.000 1.285 13 I HN 0.336 nan 8.210 nan 0.000 0.436 14 F N 2.749 122.721 119.950 0.037 0.000 2.563 14 F HA 0.433 4.960 4.527 -0.000 0.000 0.316 14 F C 0.051 175.872 175.800 0.035 0.000 1.076 14 F CA -0.804 57.219 58.000 0.039 0.000 0.921 14 F CB 1.653 40.682 39.000 0.049 0.000 1.209 14 F HN 0.317 nan 8.300 nan 0.000 0.462 15 E N 2.181 122.498 120.200 0.195 0.000 2.113 15 E HA 0.548 4.898 4.350 -0.000 0.000 0.273 15 E C -1.124 175.552 176.600 0.127 0.000 0.924 15 E CA -0.681 55.793 56.400 0.125 0.000 0.764 15 E CB 1.976 31.718 29.700 0.071 0.000 1.104 15 E HN 0.482 nan 8.360 nan 0.000 0.406 16 V N 0.316 120.294 119.914 0.107 0.000 2.960 16 V HA 0.459 4.579 4.120 -0.000 0.000 0.315 16 V C -0.225 175.902 176.094 0.055 0.000 1.087 16 V CA -1.157 61.194 62.300 0.084 0.000 0.982 16 V CB 1.947 33.818 31.823 0.080 0.000 1.039 16 V HN 0.582 nan 8.190 nan 0.000 0.437 17 D N 1.103 121.528 120.400 0.041 0.000 2.414 17 D HA 0.210 4.850 4.640 -0.000 0.000 0.242 17 D C 1.277 177.592 176.300 0.024 0.000 1.129 17 D CA 0.481 54.497 54.000 0.026 0.000 0.885 17 D CB 1.827 42.635 40.800 0.014 0.000 1.198 17 D HN 0.805 nan 8.370 nan 0.000 0.437 18 V N 1.145 121.070 119.914 0.018 0.000 2.469 18 V HA -0.165 3.955 4.120 -0.000 0.000 0.251 18 V C 1.633 177.733 176.094 0.011 0.000 1.064 18 V CA 1.334 63.643 62.300 0.015 0.000 1.066 18 V CB -0.592 31.238 31.823 0.011 0.000 0.667 18 V HN 0.510 nan 8.190 nan 0.000 0.461 19 E N 0.709 120.913 120.200 0.007 0.000 2.107 19 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 19 E C 2.204 178.809 176.600 0.008 0.000 0.982 19 E CA 1.615 58.016 56.400 0.003 0.000 0.809 19 E CB -0.272 29.424 29.700 -0.006 0.000 0.756 19 E HN 0.712 nan 8.360 nan 0.000 0.459 20 I N 1.150 121.727 120.570 0.011 0.000 2.142 20 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 20 I C 2.483 178.621 176.117 0.035 0.000 1.078 20 I CA 1.124 62.437 61.300 0.022 0.000 1.343 20 I CB -0.479 37.535 38.000 0.024 0.000 1.046 20 I HN -0.019 nan 8.210 nan 0.000 0.405 21 A N 0.805 123.643 122.820 0.031 0.000 1.948 21 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 21 A C 2.161 179.755 177.584 0.017 0.000 1.177 21 A CA 1.594 53.648 52.037 0.028 0.000 0.636 21 A CB -0.500 18.517 19.000 0.028 0.000 0.815 21 A HN 0.349 nan 8.150 nan 0.000 0.449 22 K N -0.246 120.162 120.400 0.014 0.000 2.551 22 K HA -0.015 4.305 4.320 -0.000 0.000 0.192 22 K C 1.363 177.968 176.600 0.008 0.000 1.027 22 K CA 0.408 56.697 56.287 0.005 0.000 1.059 22 K CB -0.037 32.464 32.500 0.002 0.000 0.831 22 K HN 0.644 nan 8.250 nan 0.000 0.508 23 Q N 0.121 119.936 119.800 0.026 0.000 2.488 23 Q HA -0.016 4.324 4.340 -0.000 0.000 0.211 23 Q C 0.459 176.469 176.000 0.016 0.000 0.967 23 Q CA 0.336 56.166 55.803 0.044 0.000 0.926 23 Q CB 0.352 29.151 28.738 0.102 0.000 0.992 23 Q HN -0.031 nan 8.270 nan 0.000 0.506 24 S N 0.258 115.952 115.700 -0.010 0.000 2.434 24 S HA 0.163 4.633 4.470 -0.000 0.000 0.318 24 S C 1.195 175.755 174.600 -0.067 0.000 1.062 24 S CA -0.549 57.618 58.200 -0.054 0.000 1.116 24 S CB 0.748 63.907 63.200 -0.068 0.000 0.977 24 S HN 0.068 nan 8.310 nan 0.000 0.480 25 V N 5.398 125.270 119.914 -0.070 0.000 2.250 25 V HA -0.248 3.872 4.120 -0.000 0.000 0.253 25 V C 2.620 178.662 176.094 -0.087 0.000 1.065 25 V CA 2.746 65.006 62.300 -0.066 0.000 1.039 25 V CB -1.639 30.145 31.823 -0.065 0.000 0.647 25 V HN 0.867 nan 8.190 nan 0.000 0.446 26 T N 0.418 114.888 114.554 -0.140 0.000 2.565 26 T HA -0.274 4.076 4.350 -0.000 0.000 0.265 26 T C 1.780 176.402 174.700 -0.130 0.000 1.082 26 T CA 2.399 64.389 62.100 -0.184 0.000 1.173 26 T CB -0.463 68.182 68.868 -0.372 0.000 0.864 26 T HN 0.367 nan 8.240 nan 0.000 0.425 27 I N 1.120 121.617 120.570 -0.122 0.000 2.151 27 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 27 I C 2.711 178.805 176.117 -0.037 0.000 1.080 27 I CA 1.636 62.898 61.300 -0.064 0.000 1.339 27 I CB -0.459 37.515 38.000 -0.043 0.000 1.039 27 I HN 0.303 nan 8.210 nan 0.000 0.409 28 K N 0.571 120.949 120.400 -0.038 0.000 2.020 28 K HA -0.291 4.029 4.320 -0.000 0.000 0.212 28 K C 2.201 178.788 176.600 -0.022 0.000 1.050 28 K CA 2.440 58.713 56.287 -0.024 0.000 0.929 28 K CB -0.392 32.093 32.500 -0.024 0.000 0.714 28 K HN 0.274 nan 8.250 nan 0.000 0.443 29 T N 0.046 114.581 114.554 -0.032 0.000 2.915 29 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 29 T C 1.870 176.559 174.700 -0.018 0.000 1.071 29 T CA 1.251 63.337 62.100 -0.025 0.000 1.132 29 T CB -0.084 68.766 68.868 -0.031 0.000 0.878 29 T HN 0.266 nan 8.240 nan 0.000 0.479 30 M N 0.039 119.627 119.600 -0.020 0.000 2.200 30 M HA 0.101 4.581 4.480 -0.000 0.000 0.265 30 M C 2.256 178.557 176.300 0.001 0.000 1.066 30 M CA 1.203 56.500 55.300 -0.005 0.000 1.127 30 M CB -0.373 32.227 32.600 0.000 0.000 1.379 30 M HN 0.291 nan 8.290 nan 0.000 0.420 31 L N -0.149 121.073 121.223 -0.001 0.000 1.994 31 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 31 L C 2.253 179.125 176.870 0.002 0.000 1.071 31 L CA 1.572 56.415 54.840 0.004 0.000 0.745 31 L CB -0.706 41.355 42.059 0.004 0.000 0.892 31 L HN 0.304 nan 8.230 nan 0.000 0.431 32 E N 0.056 120.255 120.200 -0.001 0.000 2.072 32 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 32 E C 1.204 177.804 176.600 -0.001 0.000 0.982 32 E CA 1.372 57.771 56.400 -0.001 0.000 0.803 32 E CB 0.042 29.740 29.700 -0.004 0.000 0.755 32 E HN 0.591 nan 8.360 nan 0.000 0.453 33 D N -0.352 120.047 120.400 -0.002 0.000 2.340 33 D HA 0.039 4.679 4.640 -0.000 0.000 0.217 33 D C 0.030 176.331 176.300 0.003 0.000 1.081 33 D CA 0.175 54.175 54.000 -0.000 0.000 0.842 33 D CB 0.369 41.168 40.800 -0.002 0.000 0.934 33 D HN 0.109 nan 8.370 nan 0.000 0.511 34 L N 0.482 121.708 121.223 0.004 0.000 2.620 34 L HA 0.384 4.724 4.340 -0.000 0.000 0.261 34 L C 0.616 177.491 176.870 0.009 0.000 0.978 34 L CA -1.073 53.772 54.840 0.007 0.000 0.897 34 L CB 2.110 44.175 42.059 0.009 0.000 1.207 34 L HN -0.147 nan 8.230 nan 0.000 0.425 35 G N 4.353 113.158 108.800 0.008 0.000 2.899 35 G HA2 0.052 4.012 3.960 -0.000 0.000 0.258 35 G HA3 0.052 4.012 3.960 -0.000 0.000 0.258 35 G C 0.554 175.461 174.900 0.013 0.000 0.765 35 G CA -0.151 44.955 45.100 0.010 0.000 2.018 35 G HN 0.454 nan 8.290 nan 0.000 0.587 36 M N 1.207 120.816 119.600 0.015 0.000 2.146 36 M HA 0.208 4.688 4.480 -0.000 0.000 0.352 36 M C -0.112 176.201 176.300 0.022 0.000 1.343 36 M CA -0.464 54.847 55.300 0.020 0.000 1.115 36 M CB 1.010 33.623 32.600 0.023 0.000 1.657 36 M HN 0.155 nan 8.290 nan 0.000 0.471 45 V N 2.914 122.863 119.914 0.058 0.000 2.275 45 V HA 0.412 4.532 4.120 -0.000 0.000 0.272 45 V C -2.373 173.767 176.094 0.076 0.000 1.028 45 V CA -1.475 60.860 62.300 0.058 0.000 0.810 45 V CB 1.230 33.082 31.823 0.049 0.000 1.043 45 V HN 0.431 nan 8.190 nan 0.000 0.453 46 P HA 0.351 nan 4.420 nan 0.000 0.276 46 P C -0.659 176.709 177.300 0.115 0.000 1.230 46 P CA -0.112 63.040 63.100 0.085 0.000 0.776 46 P CB 0.670 32.409 31.700 0.066 0.000 0.888 47 L N 5.946 127.245 121.223 0.126 0.000 2.356 47 L HA 0.319 4.659 4.340 -0.000 0.000 0.264 47 L C -1.255 175.660 176.870 0.074 0.000 1.029 47 L CA -1.768 53.192 54.840 0.200 0.000 0.897 47 L CB 1.561 43.746 42.059 0.211 0.000 1.256 47 L HN 0.266 nan 8.230 nan 0.000 0.444 48 P HA -0.164 nan 4.420 nan 0.000 0.222 48 P C 0.305 177.490 177.300 -0.191 0.000 1.142 48 P CA 1.353 64.392 63.100 -0.102 0.000 0.788 48 P CB 0.436 32.070 31.700 -0.110 0.000 0.767 49 N N -0.955 117.555 118.700 -0.316 0.000 2.460 49 N HA 0.046 4.786 4.740 -0.000 0.000 0.193 49 N C 0.359 175.796 175.510 -0.122 0.000 1.080 49 N CA 0.241 53.115 53.050 -0.293 0.000 0.869 49 N CB 0.362 38.503 38.487 -0.577 0.000 1.201 49 N HN 0.013 nan 8.380 nan 0.000 0.457 50 V N 4.618 124.507 119.914 -0.041 0.000 2.508 50 V HA 0.102 4.222 4.120 -0.000 0.000 0.281 50 V C 0.576 176.679 176.094 0.015 0.000 1.041 50 V CA -0.799 61.510 62.300 0.015 0.000 1.016 50 V CB 0.637 32.501 31.823 0.068 0.000 0.984 50 V HN 0.326 nan 8.190 nan 0.000 0.478 51 N N 4.866 123.575 118.700 0.014 0.000 2.448 51 N HA 0.372 5.112 4.740 -0.000 0.000 0.274 51 N C 1.025 176.561 175.510 0.043 0.000 1.239 51 N CA -0.054 53.017 53.050 0.034 0.000 0.982 51 N CB 1.706 40.213 38.487 0.033 0.000 1.199 51 N HN 0.477 nan 8.380 nan 0.000 0.576 52 A N 0.135 123.010 122.820 0.092 0.000 1.933 52 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 52 A C 2.223 179.860 177.584 0.089 0.000 1.175 52 A CA 2.185 54.313 52.037 0.152 0.000 0.628 52 A CB -1.280 17.884 19.000 0.273 0.000 0.814 52 A HN 0.871 nan 8.150 nan 0.000 0.444 53 A N -0.038 122.826 122.820 0.073 0.000 1.898 53 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 53 A C 1.992 179.589 177.584 0.021 0.000 1.181 53 A CA 1.572 53.642 52.037 0.055 0.000 0.620 53 A CB -0.431 18.596 19.000 0.045 0.000 0.819 53 A HN 0.402 nan 8.150 nan 0.000 0.442 54 I N -0.314 120.261 120.570 0.008 0.000 2.315 54 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 54 I C 2.445 178.547 176.117 -0.024 0.000 1.117 54 I CA 0.909 62.209 61.300 -0.001 0.000 1.404 54 I CB -1.188 36.812 38.000 -0.000 0.000 1.071 54 I HN 0.322 nan 8.210 nan 0.000 0.419 55 L N 0.744 121.912 121.223 -0.092 0.000 2.079 55 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 55 L C 2.627 179.350 176.870 -0.246 0.000 1.081 55 L CA 1.527 56.245 54.840 -0.204 0.000 0.752 55 L CB -0.206 41.618 42.059 -0.392 0.000 0.896 55 L HN 0.224 nan 8.230 nan 0.000 0.433 56 K N -0.500 119.757 120.400 -0.238 0.000 2.032 56 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 56 K C 2.135 178.778 176.600 0.072 0.000 1.048 56 K CA 1.295 57.522 56.287 -0.101 0.000 0.927 56 K CB -0.067 32.452 32.500 0.031 0.000 0.712 56 K HN 0.185 nan 8.250 nan 0.000 0.441 57 K N 0.773 121.248 120.400 0.126 0.000 2.002 57 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 57 K C 2.271 179.109 176.600 0.397 0.000 1.048 57 K CA 1.068 57.546 56.287 0.318 0.000 0.930 57 K CB -0.757 31.875 32.500 0.219 0.000 0.714 57 K HN -0.016 nan 8.250 nan 0.000 0.438 58 V N 2.347 122.399 119.914 0.229 0.000 2.278 58 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 58 V C 2.453 178.667 176.094 0.200 0.000 1.062 58 V CA 1.804 64.218 62.300 0.189 0.000 1.038 58 V CB -0.440 31.418 31.823 0.059 0.000 0.646 58 V HN 0.244 nan 8.190 nan 0.000 0.447 59 I N 0.267 120.900 120.570 0.106 0.000 2.163 59 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 59 I C 2.791 179.003 176.117 0.158 0.000 1.085 59 I CA 2.207 63.564 61.300 0.095 0.000 1.347 59 I CB -0.535 37.474 38.000 0.015 0.000 1.044 59 I HN 0.546 nan 8.210 nan 0.000 0.408 60 Q N 0.211 120.137 119.800 0.210 0.000 2.119 60 Q HA -0.265 4.075 4.340 -0.000 0.000 0.201 60 Q C 2.155 178.292 176.000 0.229 0.000 0.972 60 Q CA 1.643 57.588 55.803 0.237 0.000 0.847 60 Q CB -0.829 28.103 28.738 0.322 0.000 0.903 60 Q HN 0.601 nan 8.270 nan 0.000 0.433 61 W N 1.214 122.534 121.300 0.034 0.000 2.355 61 W HA -0.196 4.464 4.660 -0.000 0.000 0.309 61 W C 2.102 178.646 176.519 0.042 0.000 1.206 61 W CA 1.655 58.931 57.345 -0.116 0.000 1.284 61 W CB -0.439 28.801 29.460 -0.366 0.000 1.145 61 W HN 0.253 nan 8.180 nan 0.000 0.502 62 C N -0.215 119.311 119.300 0.376 0.000 2.425 62 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 62 C C 2.612 177.615 174.990 0.021 0.000 1.280 62 C CA 1.759 60.923 59.018 0.242 0.000 1.744 62 C CB -1.475 26.404 27.740 0.232 0.000 1.989 62 C HN 0.401 nan 8.230 nan 0.000 0.491 63 T N -0.678 113.887 114.554 0.017 0.000 2.684 63 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 63 T C 1.595 176.184 174.700 -0.185 0.000 1.036 63 T CA 2.082 64.153 62.100 -0.048 0.000 1.148 63 T CB -0.544 68.326 68.868 0.004 0.000 0.863 63 T HN 0.751 nan 8.240 nan 0.000 0.436 64 H N 0.166 118.997 119.070 -0.398 0.000 2.518 64 H HA -0.049 4.507 4.556 -0.000 0.000 0.289 64 H C 0.959 175.758 175.328 -0.881 0.000 1.051 64 H CA 1.299 56.877 56.048 -0.782 0.000 1.280 64 H CB 0.007 28.873 29.762 -1.494 0.000 1.380 64 H HN 0.451 nan 8.280 nan 0.000 0.566 65 H N -1.066 117.628 119.070 -0.627 0.000 2.512 65 H HA 0.139 4.695 4.556 -0.000 0.000 0.276 65 H C 1.524 176.656 175.328 -0.326 0.000 1.126 65 H CA 0.001 55.715 56.048 -0.556 0.000 1.060 65 H CB 0.441 29.765 29.762 -0.730 0.000 1.646 65 H HN 0.460 nan 8.280 nan 0.000 0.571 66 K N -0.265 120.019 120.400 -0.193 0.000 2.209 66 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 66 K C 0.242 176.773 176.600 -0.116 0.000 1.048 66 K CA 1.522 57.742 56.287 -0.113 0.000 0.940 66 K CB 0.293 32.730 32.500 -0.105 0.000 0.729 66 K HN 0.102 nan 8.250 nan 0.000 0.451 67 D N 1.891 122.184 120.400 -0.179 0.000 2.358 67 D HA 0.044 4.684 4.640 -0.000 0.000 0.224 67 D C -0.660 175.561 176.300 -0.133 0.000 1.123 67 D CA 0.163 54.071 54.000 -0.154 0.000 0.833 67 D CB 0.276 40.968 40.800 -0.179 0.000 0.946 67 D HN 0.446 nan 8.370 nan 0.000 0.505 81 R N -2.949 117.572 120.500 0.036 0.000 3.218 81 R HA 0.631 4.971 4.340 -0.000 0.000 0.043 81 R C 1.929 178.254 176.300 0.042 0.000 0.800 81 R CA 2.734 58.855 56.100 0.036 0.000 2.748 81 R CB -0.840 nan 30.300 nan 0.000 1.285 81 R HN 2.789 nan 8.270 nan 0.000 0.496 82 T N -0.421 114.163 114.554 0.050 0.000 5.301 82 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 82 T C 0.866 175.600 174.700 0.057 0.000 2.219 82 T CA 1.658 63.793 62.100 0.058 0.000 3.807 82 T CB -2.120 nan 68.868 nan 0.000 0.208 82 T HN 0.583 nan 8.240 nan 0.000 0.752 83 D N 1.839 122.269 120.400 0.050 0.000 2.347 83 D HA 0.098 4.738 4.640 -0.000 0.000 0.215 83 D C 1.083 177.414 176.300 0.052 0.000 0.976 83 D CA 1.444 55.471 54.000 0.046 0.000 0.884 83 D CB 0.225 41.048 40.800 0.038 0.000 0.915 83 D HN 0.766 nan 8.370 nan 0.000 0.526 84 D N -0.277 120.160 120.400 0.062 0.000 2.673 84 D HA 0.056 4.696 4.640 -0.000 0.000 0.278 84 D C 0.011 176.368 176.300 0.094 0.000 1.393 84 D CA -0.323 53.719 54.000 0.070 0.000 0.805 84 D CB -0.507 40.331 40.800 0.063 0.000 1.110 84 D HN 0.238 nan 8.370 nan 0.000 0.476 85 I N 1.784 122.414 120.570 0.101 0.000 2.322 85 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 85 I C -2.183 174.021 176.117 0.145 0.000 1.060 85 I CA -1.713 59.668 61.300 0.134 0.000 1.309 85 I CB 0.645 38.722 38.000 0.128 0.000 1.415 85 I HN -0.425 nan 8.210 nan 0.000 0.492 86 P HA -0.067 nan 4.420 nan 0.000 0.261 86 P C 1.180 178.596 177.300 0.193 0.000 1.173 86 P CA 0.058 63.268 63.100 0.183 0.000 0.760 86 P CB 0.584 32.419 31.700 0.225 0.000 0.783 87 V N 2.584 122.591 119.914 0.155 0.000 2.363 87 V HA -0.259 3.861 4.120 -0.000 0.000 0.254 87 V C 1.789 177.968 176.094 0.142 0.000 1.074 87 V CA 1.919 64.296 62.300 0.128 0.000 1.069 87 V CB -1.254 30.634 31.823 0.107 0.000 0.659 87 V HN 0.729 nan 8.190 nan 0.000 0.455 88 W N 1.220 122.527 121.300 0.013 0.000 2.353 88 W HA -0.149 4.511 4.660 -0.000 0.000 0.319 88 W C 2.363 178.887 176.519 0.008 0.000 1.207 88 W CA 1.857 59.167 57.345 -0.058 0.000 1.291 88 W CB -0.318 29.004 29.460 -0.229 0.000 1.159 88 W HN 0.238 nan 8.180 nan 0.000 0.478 89 D N -0.206 120.433 120.400 0.397 0.000 2.190 89 D HA -0.249 4.391 4.640 -0.000 0.000 0.200 89 D C 1.981 178.413 176.300 0.221 0.000 0.992 89 D CA 1.754 55.996 54.000 0.405 0.000 0.854 89 D CB -0.507 40.603 40.800 0.517 0.000 0.936 89 D HN 0.469 nan 8.370 nan 0.000 0.462 90 Q N 0.395 120.275 119.800 0.133 0.000 2.050 90 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 90 Q C 2.071 178.062 176.000 -0.015 0.000 0.980 90 Q CA 0.984 56.828 55.803 0.070 0.000 0.840 90 Q CB -0.050 28.725 28.738 0.061 0.000 0.898 90 Q HN 0.368 nan 8.270 nan 0.000 0.424 91 E N -0.098 120.046 120.200 -0.093 0.000 2.204 91 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 91 E C 1.595 178.060 176.600 -0.224 0.000 0.989 91 E CA 0.504 56.807 56.400 -0.161 0.000 0.824 91 E CB -0.062 29.520 29.700 -0.197 0.000 0.756 91 E HN 0.242 nan 8.360 nan 0.000 0.477 92 F N 0.955 120.616 119.950 -0.482 0.000 2.134 92 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 92 F C 1.590 177.281 175.800 -0.181 0.000 1.097 92 F CA 1.192 58.909 58.000 -0.472 0.000 1.264 92 F CB 0.051 38.678 39.000 -0.621 0.000 1.001 92 F HN -0.083 nan 8.300 nan 0.000 0.479 93 L N 0.526 121.656 121.223 -0.154 0.000 2.599 93 L HA 0.019 4.359 4.340 -0.000 0.000 0.230 93 L C 0.758 177.530 176.870 -0.163 0.000 1.141 93 L CA 0.178 54.907 54.840 -0.185 0.000 0.877 93 L CB -0.566 41.500 42.059 0.012 0.000 1.009 93 L HN -0.154 nan 8.230 nan 0.000 0.447 94 K N 2.232 122.533 120.400 -0.165 0.000 2.081 94 K HA 0.165 4.484 4.320 -0.000 0.000 0.230 94 K C -0.400 176.114 176.600 -0.144 0.000 1.199 94 K CA 0.087 56.300 56.287 -0.123 0.000 1.130 94 K CB -0.207 32.228 32.500 -0.108 0.000 1.386 94 K HN 0.091 nan 8.250 nan 0.000 0.280 95 V N -1.420 118.413 119.914 -0.136 0.000 3.165 95 V HA 0.448 4.568 4.120 -0.000 0.000 0.309 95 V C -0.682 175.360 176.094 -0.087 0.000 1.267 95 V CA -1.361 60.863 62.300 -0.127 0.000 1.067 95 V CB 1.823 33.542 31.823 -0.173 0.000 1.082 95 V HN 0.393 nan 8.190 nan 0.000 0.451 96 D N 0.081 120.438 120.400 -0.072 0.000 2.329 96 D HA 0.227 4.867 4.640 -0.000 0.000 0.246 96 D C 0.912 177.186 176.300 -0.042 0.000 1.111 96 D CA -0.232 53.733 54.000 -0.058 0.000 0.941 96 D CB 1.067 41.836 40.800 -0.052 0.000 1.169 96 D HN 0.691 nan 8.370 nan 0.000 0.441 97 Q N 0.838 120.608 119.800 -0.049 0.000 2.082 97 Q HA -0.226 4.114 4.340 -0.000 0.000 0.211 97 Q C 2.111 178.136 176.000 0.042 0.000 1.002 97 Q CA 2.238 58.027 55.803 -0.023 0.000 0.868 97 Q CB -0.661 28.026 28.738 -0.086 0.000 0.931 97 Q HN 0.805 nan 8.270 nan 0.000 0.414 98 G N 0.105 108.911 108.800 0.011 0.000 2.631 98 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.219 98 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.219 98 G C 1.384 176.344 174.900 0.101 0.000 1.214 98 G CA 1.688 46.818 45.100 0.049 0.000 0.785 98 G HN 0.347 nan 8.290 nan 0.000 0.596 99 T N 0.977 115.551 114.554 0.034 0.000 2.720 99 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 99 T C 2.245 176.951 174.700 0.010 0.000 1.037 99 T CA 1.259 63.363 62.100 0.007 0.000 1.144 99 T CB -0.285 68.553 68.868 -0.050 0.000 0.864 99 T HN 0.130 nan 8.240 nan 0.000 0.444 100 L N 0.835 122.070 121.223 0.020 0.000 2.012 100 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 100 L C 2.018 178.935 176.870 0.079 0.000 1.073 100 L CA 1.675 56.531 54.840 0.028 0.000 0.748 100 L CB -1.108 40.980 42.059 0.049 0.000 0.891 100 L HN 0.305 nan 8.230 nan 0.000 0.431 101 F N 0.410 120.359 119.950 -0.001 0.000 2.091 101 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 101 F C 2.356 178.155 175.800 -0.003 0.000 1.103 101 F CA 1.986 59.994 58.000 0.014 0.000 1.228 101 F CB -0.081 38.931 39.000 0.019 0.000 0.984 101 F HN 0.190 nan 8.300 nan 0.000 0.477 102 E N 0.521 120.732 120.200 0.019 0.000 2.204 102 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 102 E C 2.368 178.901 176.600 -0.112 0.000 0.989 102 E CA 1.025 57.381 56.400 -0.074 0.000 0.824 102 E CB -0.482 29.234 29.700 0.027 0.000 0.756 102 E HN 0.502 nan 8.360 nan 0.000 0.477 103 L N 0.302 121.473 121.223 -0.086 0.000 2.044 103 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 103 L C 2.557 179.352 176.870 -0.125 0.000 1.075 103 L CA 0.659 55.449 54.840 -0.084 0.000 0.747 103 L CB -0.261 41.759 42.059 -0.066 0.000 0.903 103 L HN 0.077 nan 8.230 nan 0.000 0.435 104 I N -0.190 120.293 120.570 -0.146 0.000 2.163 104 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 104 I C 2.445 178.447 176.117 -0.190 0.000 1.085 104 I CA 1.553 62.757 61.300 -0.161 0.000 1.347 104 I CB -0.072 37.837 38.000 -0.151 0.000 1.044 104 I HN 0.250 nan 8.210 nan 0.000 0.408 105 L N 0.191 121.248 121.223 -0.277 0.000 2.017 105 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 105 L C 2.803 179.611 176.870 -0.104 0.000 1.073 105 L CA 1.482 56.180 54.840 -0.237 0.000 0.745 105 L CB -0.694 41.155 42.059 -0.350 0.000 0.894 105 L HN 0.245 nan 8.230 nan 0.000 0.432 106 A N -0.141 122.626 122.820 -0.088 0.000 1.902 106 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 106 A C 2.492 180.060 177.584 -0.028 0.000 1.181 106 A CA 1.749 53.778 52.037 -0.012 0.000 0.623 106 A CB -0.722 18.266 19.000 -0.020 0.000 0.818 106 A HN 0.425 nan 8.150 nan 0.000 0.443 107 A N 0.025 122.786 122.820 -0.098 0.000 1.972 107 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 107 A C 1.962 179.478 177.584 -0.113 0.000 1.169 107 A CA 2.080 54.029 52.037 -0.146 0.000 0.635 107 A CB -0.663 18.211 19.000 -0.210 0.000 0.810 107 A HN 0.617 nan 8.150 nan 0.000 0.446 108 N N -1.466 117.187 118.700 -0.078 0.000 2.135 108 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 108 N C 1.629 177.133 175.510 -0.011 0.000 1.027 108 N CA 1.789 54.807 53.050 -0.053 0.000 0.849 108 N CB -0.472 37.986 38.487 -0.049 0.000 1.002 108 N HN 0.487 nan 8.380 nan 0.000 0.425 109 Y N 0.922 121.172 120.300 -0.083 0.000 2.181 109 Y HA -0.005 4.545 4.550 -0.000 0.000 0.288 109 Y C 1.759 177.628 175.900 -0.053 0.000 1.146 109 Y CA 1.491 59.554 58.100 -0.062 0.000 1.164 109 Y CB -0.418 38.007 38.460 -0.058 0.000 0.982 109 Y HN 0.111 nan 8.280 nan 0.000 0.515 110 L N -0.010 121.037 121.223 -0.293 0.000 2.313 110 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 110 L C 0.638 177.361 176.870 -0.244 0.000 1.119 110 L CA 1.353 55.983 54.840 -0.350 0.000 0.809 110 L CB -0.445 41.512 42.059 -0.170 0.000 0.933 110 L HN 0.223 nan 8.230 nan 0.000 0.449 111 D N 1.294 121.587 120.400 -0.179 0.000 2.760 111 D HA -0.207 4.432 4.640 -0.000 0.000 0.244 111 D C -0.326 175.905 176.300 -0.115 0.000 1.123 111 D CA 0.428 54.349 54.000 -0.132 0.000 0.719 111 D CB -1.002 39.722 40.800 -0.126 0.000 1.045 111 D HN 0.281 nan 8.370 nan 0.000 0.426 112 I N 2.068 122.556 120.570 -0.136 0.000 2.377 112 I HA 0.094 4.264 4.170 -0.000 0.000 0.282 112 I C 1.778 177.793 176.117 -0.171 0.000 1.091 112 I CA -0.654 60.564 61.300 -0.137 0.000 1.207 112 I CB 1.080 38.971 38.000 -0.181 0.000 1.429 112 I HN 0.031 nan 8.210 nan 0.000 0.491 113 K N 4.373 124.715 120.400 -0.095 0.000 2.030 113 K HA -0.252 4.068 4.320 -0.000 0.000 0.222 113 K C 1.941 178.488 176.600 -0.089 0.000 1.056 113 K CA 2.474 58.715 56.287 -0.075 0.000 0.957 113 K CB -0.333 32.151 32.500 -0.027 0.000 0.727 113 K HN 0.687 nan 8.250 nan 0.000 0.452 114 G N 1.332 110.118 108.800 -0.024 0.000 2.491 114 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 114 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 114 G C 1.457 176.249 174.900 -0.179 0.000 1.180 114 G CA 1.175 46.316 45.100 0.070 0.000 0.774 114 G HN 0.381 nan 8.290 nan 0.000 0.562 115 L N 0.014 120.724 121.223 -0.856 0.000 2.046 115 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 115 L C 2.472 179.041 176.870 -0.503 0.000 1.077 115 L CA 1.528 55.617 54.840 -1.252 0.000 0.747 115 L CB -0.539 40.506 42.059 -1.689 0.000 0.896 115 L HN 0.189 nan 8.230 nan 0.000 0.432 116 L N -0.343 120.675 121.223 -0.342 0.000 2.083 116 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 116 L C 2.061 178.862 176.870 -0.115 0.000 1.083 116 L CA 2.021 56.746 54.840 -0.191 0.000 0.752 116 L CB -1.120 40.849 42.059 -0.149 0.000 0.899 116 L HN 0.424 nan 8.230 nan 0.000 0.433 117 D N -0.881 119.464 120.400 -0.093 0.000 2.087 117 D HA -0.188 4.452 4.640 -0.000 0.000 0.192 117 D C 2.269 178.575 176.300 0.011 0.000 0.993 117 D CA 2.302 56.288 54.000 -0.022 0.000 0.828 117 D CB -0.043 40.765 40.800 0.013 0.000 0.968 117 D HN 0.278 nan 8.370 nan 0.000 0.448 118 V N -1.093 118.843 119.914 0.037 0.000 2.427 118 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 118 V C 2.294 178.428 176.094 0.068 0.000 1.051 118 V CA 2.256 64.616 62.300 0.101 0.000 1.048 118 V CB -1.718 30.242 31.823 0.228 0.000 0.666 118 V HN 0.359 nan 8.190 nan 0.000 0.456 119 T N -2.816 111.743 114.554 0.008 0.000 2.821 119 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 119 T C 1.949 176.657 174.700 0.014 0.000 1.046 119 T CA 1.680 63.784 62.100 0.008 0.000 1.139 119 T CB -1.234 67.608 68.868 -0.044 0.000 0.871 119 T HN 0.533 nan 8.240 nan 0.000 0.454 120 C N 1.728 121.026 119.300 -0.004 0.000 2.432 120 C HA 0.049 4.509 4.460 -0.000 0.000 0.277 120 C C 2.916 177.918 174.990 0.020 0.000 1.249 120 C CA 0.656 59.674 59.018 -0.000 0.000 1.725 120 C CB -0.789 26.942 27.740 -0.015 0.000 2.028 120 C HN 0.613 nan 8.230 nan 0.000 0.477 121 K N 0.019 120.438 120.400 0.032 0.000 2.147 121 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 121 K C 1.860 178.494 176.600 0.057 0.000 1.049 121 K CA 1.638 57.951 56.287 0.044 0.000 0.936 121 K CB -0.420 32.112 32.500 0.055 0.000 0.722 121 K HN 0.496 nan 8.250 nan 0.000 0.446 122 T N 0.912 115.505 114.554 0.065 0.000 2.867 122 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 122 T C 1.997 176.756 174.700 0.098 0.000 1.057 122 T CA 0.919 63.065 62.100 0.076 0.000 1.136 122 T CB -0.016 68.896 68.868 0.074 0.000 0.874 122 T HN -0.039 nan 8.240 nan 0.000 0.466 123 V N 1.548 121.521 119.914 0.099 0.000 2.407 123 V HA -0.042 4.078 4.120 -0.000 0.000 0.245 123 V C 2.889 179.046 176.094 0.104 0.000 1.041 123 V CA 1.296 63.686 62.300 0.151 0.000 1.040 123 V CB -1.215 30.664 31.823 0.093 0.000 0.671 123 V HN 0.482 nan 8.190 nan 0.000 0.455 124 A N 0.876 123.725 122.820 0.048 0.000 1.884 124 A HA -0.354 3.966 4.320 -0.000 0.000 0.219 124 A C 2.026 179.644 177.584 0.057 0.000 1.197 124 A CA 2.702 54.756 52.037 0.029 0.000 0.637 124 A CB -1.074 17.939 19.000 0.023 0.000 0.827 124 A HN 0.696 nan 8.150 nan 0.000 0.450 125 N N -0.823 117.919 118.700 0.069 0.000 2.205 125 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 125 N C 1.741 177.308 175.510 0.095 0.000 1.015 125 N CA 1.469 54.562 53.050 0.071 0.000 0.862 125 N CB -0.255 38.270 38.487 0.063 0.000 0.986 125 N HN 0.532 nan 8.380 nan 0.000 0.429 126 M N 0.056 119.745 119.600 0.148 0.000 2.374 126 M HA -0.049 4.430 4.480 -0.000 0.000 0.264 126 M C 1.617 178.062 176.300 0.242 0.000 1.067 126 M CA 1.063 56.484 55.300 0.202 0.000 1.103 126 M CB -0.024 32.771 32.600 0.325 0.000 1.402 126 M HN 0.186 nan 8.290 nan 0.000 0.444 127 I N -0.345 120.336 120.570 0.185 0.000 2.339 127 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 127 I C 0.670 176.835 176.117 0.080 0.000 1.096 127 I CA 0.426 61.798 61.300 0.121 0.000 1.408 127 I CB -0.126 37.880 38.000 0.010 0.000 1.092 127 I HN 0.115 nan 8.210 nan 0.000 0.423 128 K N 1.684 122.121 120.400 0.061 0.000 2.530 128 K HA 0.058 4.378 4.320 -0.000 0.000 0.280 128 K C 1.035 177.663 176.600 0.046 0.000 1.004 128 K CA 0.871 57.185 56.287 0.045 0.000 1.071 128 K CB 0.046 32.569 32.500 0.039 0.000 0.876 128 K HN 0.506 nan 8.250 nan 0.000 0.487 129 G N 2.471 111.293 108.800 0.037 0.000 2.363 129 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.238 129 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.238 129 G C 0.088 175.009 174.900 0.036 0.000 1.062 129 G CA 0.094 45.214 45.100 0.033 0.000 0.629 129 G HN 0.545 nan 8.290 nan 0.000 0.514 130 K N 1.388 121.817 120.400 0.049 0.000 2.120 130 K HA 0.531 4.851 4.320 -0.000 0.000 0.245 130 K C 0.991 177.617 176.600 0.045 0.000 1.024 130 K CA 0.340 56.658 56.287 0.052 0.000 0.906 130 K CB 0.486 33.033 32.500 0.079 0.000 1.051 130 K HN 0.441 nan 8.250 nan 0.000 0.491 131 T N -2.329 112.251 114.554 0.042 0.000 2.912 131 T HA 0.204 4.554 4.350 -0.000 0.000 0.280 131 T C -2.092 172.637 174.700 0.047 0.000 0.989 131 T CA -1.941 60.180 62.100 0.035 0.000 0.995 131 T CB 1.309 70.194 68.868 0.027 0.000 1.077 131 T HN 0.179 nan 8.240 nan 0.000 0.531 132 P HA -0.090 nan 4.420 nan 0.000 0.215 132 P C 1.506 178.846 177.300 0.067 0.000 1.153 132 P CA 0.926 64.060 63.100 0.056 0.000 0.853 132 P CB 0.110 31.840 31.700 0.050 0.000 0.788 133 E N 0.314 120.547 120.200 0.054 0.000 2.031 133 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 133 E C 1.914 178.548 176.600 0.056 0.000 0.994 133 E CA 1.642 58.073 56.400 0.052 0.000 0.800 133 E CB -0.793 28.929 29.700 0.036 0.000 0.752 133 E HN 0.158 nan 8.360 nan 0.000 0.447 134 E N -0.087 120.145 120.200 0.053 0.000 2.070 134 E HA -0.197 4.152 4.350 -0.000 0.000 0.197 134 E C 2.168 178.823 176.600 0.092 0.000 1.004 134 E CA 1.753 58.186 56.400 0.055 0.000 0.805 134 E CB -0.234 29.497 29.700 0.051 0.000 0.744 134 E HN 0.351 nan 8.360 nan 0.000 0.451 135 I N 0.427 121.073 120.570 0.127 0.000 2.099 135 I HA -0.344 3.826 4.170 -0.000 0.000 0.239 135 I C 2.456 178.710 176.117 0.229 0.000 1.066 135 I CA 1.367 62.799 61.300 0.220 0.000 1.324 135 I CB -0.374 37.713 38.000 0.145 0.000 1.037 135 I HN 0.085 nan 8.210 nan 0.000 0.401 136 R N 0.910 121.494 120.500 0.139 0.000 2.117 136 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 136 R C 2.307 178.666 176.300 0.099 0.000 1.143 136 R CA 1.568 57.737 56.100 0.116 0.000 0.968 136 R CB -0.335 30.013 30.300 0.080 0.000 0.863 136 R HN 0.460 nan 8.270 nan 0.000 0.444 137 K N -0.253 120.189 120.400 0.070 0.000 2.001 137 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 137 K C 2.341 178.932 176.600 -0.015 0.000 1.048 137 K CA 1.877 58.179 56.287 0.024 0.000 0.932 137 K CB -0.357 32.150 32.500 0.011 0.000 0.715 137 K HN 0.317 nan 8.250 nan 0.000 0.437 138 T N -0.847 113.685 114.554 -0.036 0.000 2.867 138 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 138 T C 1.463 175.930 174.700 -0.388 0.000 1.057 138 T CA 0.982 62.949 62.100 -0.222 0.000 1.136 138 T CB -0.264 68.415 68.868 -0.314 0.000 0.874 138 T HN 0.058 nan 8.240 nan 0.000 0.466 139 F N 1.515 121.458 119.950 -0.013 0.000 2.664 139 F HA 0.418 4.945 4.527 -0.000 0.000 0.303 139 F C 0.982 176.757 175.800 -0.041 0.000 1.092 139 F CA -0.847 57.140 58.000 -0.021 0.000 1.305 139 F CB -0.587 38.412 39.000 -0.003 0.000 1.054 139 F HN 0.109 nan 8.300 nan 0.000 0.565 140 N N 1.727 120.467 118.700 0.067 0.000 2.714 140 N HA -0.204 4.536 4.740 -0.000 0.000 0.252 140 N C -0.886 174.646 175.510 0.037 0.000 1.014 140 N CA 0.225 53.289 53.050 0.023 0.000 0.735 140 N CB -1.007 37.462 38.487 -0.029 0.000 0.924 140 N HN 0.037 nan 8.380 nan 0.000 0.540 141 I N 0.414 121.026 120.570 0.070 0.000 2.353 141 I HA 0.168 4.338 4.170 -0.000 0.000 0.293 141 I C 1.087 177.218 176.117 0.023 0.000 0.992 141 I CA -0.468 60.859 61.300 0.045 0.000 1.268 141 I CB 1.252 39.288 38.000 0.059 0.000 1.387 141 I HN 0.234 nan 8.210 nan 0.000 0.478 142 K N 5.418 125.817 120.400 -0.002 0.000 2.270 142 K HA 0.050 4.370 4.320 -0.000 0.000 0.276 142 K C 0.324 176.914 176.600 -0.016 0.000 1.023 142 K CA -0.363 55.917 56.287 -0.011 0.000 0.955 142 K CB 0.628 33.111 32.500 -0.028 0.000 0.975 142 K HN 0.485 nan 8.250 nan 0.000 0.471 143 N N 4.447 123.151 118.700 0.007 0.000 2.605 143 N HA -0.050 4.690 4.740 -0.000 0.000 0.258 143 N C 0.064 175.553 175.510 -0.034 0.000 1.156 143 N CA 0.173 53.244 53.050 0.035 0.000 1.008 143 N CB 0.404 38.947 38.487 0.094 0.000 1.354 143 N HN 0.621 nan 8.380 nan 0.000 0.509 144 D N 2.013 122.292 120.400 -0.203 0.000 2.191 144 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 144 D C 0.591 176.712 176.300 -0.299 0.000 1.003 144 D CA 1.408 55.194 54.000 -0.357 0.000 0.867 144 D CB 0.092 40.496 40.800 -0.660 0.000 0.926 144 D HN 0.579 nan 8.370 nan 0.000 0.450 145 F N 0.093 120.043 119.950 0.000 0.000 2.725 145 F HA 0.160 4.687 4.527 0.000 0.000 0.303 145 F C 0.865 176.665 175.800 0.000 0.000 1.167 145 F CA 0.115 58.115 58.000 0.000 0.000 1.403 145 F CB 0.231 39.231 39.000 0.000 0.000 1.077 145 F HN -0.290 nan 8.300 nan 0.000 0.537 146 T N 0.000 114.628 114.554 0.123 0.000 3.816 146 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 146 T CA 0.000 62.147 62.100 0.078 0.000 1.349 146 T CB 0.000 68.919 68.868 0.085 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658