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 1jd1_1_D DATA FIRST_RESID 4 DATA SEQUENCE TLTPVICESA PAAAASYSHA MKVNNLIFLS GQIPVTPDNK LVEGSIADKA DATA SEQUENCE EQVIQNIKNV LEASNSSLDR VVKVNIFLAD INHFAEFNSV YAKYFNTHKP DATA SEQUENCE ARSCVAVAAL PLGVDMEMEA IAAE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.723 174.700 0.039 0.000 1.109 4 T CA 0.000 62.118 62.100 0.030 0.000 1.349 4 T CB 0.000 68.885 68.868 0.029 0.000 0.612 5 L N 2.977 124.220 121.223 0.034 0.000 2.296 5 L HA 0.706 5.046 4.340 0.001 0.000 0.286 5 L C -0.005 176.889 176.870 0.041 0.000 1.023 5 L CA -0.610 54.254 54.840 0.040 0.000 0.812 5 L CB 1.726 43.802 42.059 0.027 0.000 1.223 5 L HN 0.606 nan 8.230 nan 0.000 0.421 6 T N 3.414 118.000 114.554 0.053 0.000 2.906 6 T HA 0.351 4.702 4.350 0.001 0.000 0.302 6 T C -2.604 172.131 174.700 0.059 0.000 1.002 6 T CA -1.329 60.801 62.100 0.049 0.000 0.988 6 T CB 1.840 70.737 68.868 0.048 0.000 0.972 6 T HN 0.212 nan 8.240 nan 0.000 0.447 7 P HA 0.304 nan 4.420 nan 0.000 0.276 7 P C -0.830 176.506 177.300 0.061 0.000 1.235 7 P CA -0.405 62.727 63.100 0.052 0.000 0.772 7 P CB 0.635 32.352 31.700 0.030 0.000 0.871 8 V N 3.608 123.573 119.914 0.084 0.000 2.417 8 V HA 0.620 4.740 4.120 0.001 0.000 0.291 8 V C 0.764 176.941 176.094 0.137 0.000 1.024 8 V CA -0.439 61.924 62.300 0.104 0.000 0.861 8 V CB 1.280 33.175 31.823 0.121 0.000 0.985 8 V HN 0.438 nan 8.190 nan 0.000 0.436 9 I N 3.375 124.028 120.570 0.139 0.000 2.378 9 I HA 0.705 4.876 4.170 0.001 0.000 0.291 9 I C -0.010 176.268 176.117 0.267 0.000 0.992 9 I CA -0.622 60.806 61.300 0.213 0.000 1.154 9 I CB 1.109 39.165 38.000 0.094 0.000 1.315 9 I HN 0.933 nan 8.210 nan 0.000 0.448 10 C N 4.614 124.184 119.300 0.449 0.000 2.281 10 C HA 0.538 4.998 4.460 0.001 0.000 0.323 10 C C 1.506 176.501 174.990 0.008 0.000 1.270 10 C CA -0.211 58.842 59.018 0.058 0.000 1.559 10 C CB -0.278 27.352 27.740 -0.183 0.000 2.239 10 C HN 1.006 nan 8.230 nan 0.000 0.488 11 E N 1.964 122.180 120.200 0.028 0.000 2.204 11 E HA -0.127 4.223 4.350 0.001 0.000 0.194 11 E C 1.712 178.307 176.600 -0.007 0.000 0.989 11 E CA 1.489 57.906 56.400 0.027 0.000 0.824 11 E CB 0.165 29.880 29.700 0.025 0.000 0.756 11 E HN 0.892 nan 8.360 nan 0.000 0.477 12 S N -0.178 115.498 115.700 -0.039 0.000 2.634 12 S HA 0.404 4.875 4.470 0.001 0.000 0.221 12 S C 0.397 174.951 174.600 -0.077 0.000 0.952 12 S CA -0.408 57.766 58.200 -0.043 0.000 0.930 12 S CB 0.557 63.739 63.200 -0.031 0.000 0.780 12 S HN 0.189 nan 8.310 nan 0.000 0.498 13 A N 2.010 124.737 122.820 -0.154 0.000 2.320 13 A HA 0.818 5.138 4.320 0.001 0.000 0.334 13 A C -2.833 174.700 177.584 -0.085 0.000 1.147 13 A CA -2.242 49.667 52.037 -0.213 0.000 0.820 13 A CB 0.268 18.917 19.000 -0.585 0.000 1.218 13 A HN 0.229 nan 8.150 nan 0.000 0.482 14 P HA 0.253 nan 4.420 nan 0.000 0.269 14 P C -0.118 177.284 177.300 0.170 0.000 1.217 14 P CA 0.262 63.406 63.100 0.074 0.000 0.783 14 P CB 0.468 32.220 31.700 0.087 0.000 0.898 15 A N 2.222 125.119 122.820 0.127 0.000 2.445 15 A HA 0.464 4.784 4.320 0.001 0.000 0.242 15 A C 0.448 178.071 177.584 0.064 0.000 1.075 15 A CA 0.001 52.104 52.037 0.109 0.000 0.777 15 A CB -0.460 18.559 19.000 0.033 0.000 1.013 15 A HN 0.601 nan 8.150 nan 0.000 0.493 16 A N 1.042 123.796 122.820 -0.111 0.000 2.520 16 A HA 0.457 4.777 4.320 0.001 0.000 0.245 16 A C 1.361 178.770 177.584 -0.292 0.000 1.072 16 A CA 0.361 52.139 52.037 -0.432 0.000 0.761 16 A CB -0.187 18.250 19.000 -0.938 0.000 1.004 16 A HN 1.959 nan 8.150 nan 0.000 0.499 17 A N 2.041 124.799 122.820 -0.102 0.000 2.067 17 A HA 0.471 4.791 4.320 0.001 0.000 0.217 17 A C 1.243 178.824 177.584 -0.005 0.000 1.156 17 A CA 1.740 53.801 52.037 0.040 0.000 0.683 17 A CB -0.342 18.769 19.000 0.185 0.000 0.808 17 A HN 1.993 nan 8.150 nan 0.000 0.455 18 A N -0.987 121.757 122.820 -0.126 0.000 2.733 18 A HA 0.593 4.913 4.320 0.001 0.000 0.299 18 A C 0.212 177.664 177.584 -0.220 0.000 1.252 18 A CA 0.292 52.303 52.037 -0.044 0.000 0.677 18 A CB -0.246 18.866 19.000 0.187 0.000 1.361 18 A HN 0.881 nan 8.150 nan 0.000 0.528 19 S N 0.590 116.262 115.700 -0.047 0.000 3.919 19 S HA 0.545 5.015 4.470 0.001 0.000 0.245 19 S C -0.573 174.041 174.600 0.024 0.000 1.344 19 S CA -0.152 58.005 58.200 -0.072 0.000 0.896 19 S CB -1.452 61.733 63.200 -0.024 0.000 1.557 19 S HN 1.464 nan 8.310 nan 0.000 0.468 20 Y N -1.390 118.880 120.300 -0.050 0.000 2.597 20 Y HA 0.799 5.349 4.550 0.001 0.000 0.340 20 Y C -0.506 175.342 175.900 -0.086 0.000 1.097 20 Y CA -1.453 56.618 58.100 -0.048 0.000 1.037 20 Y CB 0.496 38.940 38.460 -0.026 0.000 1.305 20 Y HN 0.181 nan 8.280 nan 0.000 0.463 21 S N 1.607 117.399 115.700 0.154 0.000 2.610 21 S HA 0.168 4.639 4.470 0.001 0.000 0.273 21 S C 0.646 175.344 174.600 0.164 0.000 1.274 21 S CA -0.633 57.589 58.200 0.037 0.000 1.023 21 S CB 0.369 63.601 63.200 0.054 0.000 0.962 21 S HN 0.786 nan 8.310 nan 0.000 0.523 22 H N 0.875 120.053 119.070 0.181 0.000 2.387 22 H HA 0.093 4.649 4.556 0.001 0.000 0.299 22 H C 0.831 176.255 175.328 0.161 0.000 1.099 22 H CA 1.329 57.492 56.048 0.191 0.000 1.315 22 H CB -0.020 29.815 29.762 0.122 0.000 1.380 22 H HN 0.649 nan 8.280 nan 0.000 0.513 23 A N -0.107 122.860 122.820 0.244 0.000 2.612 23 A HA 0.547 4.867 4.320 0.001 0.000 0.293 23 A C -1.262 176.420 177.584 0.163 0.000 1.075 23 A CA -0.689 51.464 52.037 0.193 0.000 0.680 23 A CB 2.012 21.113 19.000 0.168 0.000 1.279 23 A HN 0.103 nan 8.150 nan 0.000 0.411 24 M N 1.115 120.825 119.600 0.183 0.000 2.204 24 M HA 0.493 4.974 4.480 0.001 0.000 0.293 24 M C -1.323 175.101 176.300 0.206 0.000 0.994 24 M CA -0.131 55.267 55.300 0.162 0.000 0.925 24 M CB 1.428 34.105 32.600 0.129 0.000 1.577 24 M HN 0.526 nan 8.290 nan 0.000 0.439 25 K N 3.158 123.646 120.400 0.146 0.000 2.201 25 K HA 0.620 4.941 4.320 0.001 0.000 0.278 25 K C -1.211 175.472 176.600 0.138 0.000 1.027 25 K CA -0.756 55.614 56.287 0.138 0.000 0.909 25 K CB 1.976 34.530 32.500 0.089 0.000 1.062 25 K HN 0.526 nan 8.250 nan 0.000 0.465 26 V N 5.293 125.310 119.914 0.171 0.000 2.327 26 V HA 0.163 4.284 4.120 0.001 0.000 0.272 26 V C -0.072 176.090 176.094 0.114 0.000 1.019 26 V CA -0.110 62.277 62.300 0.145 0.000 0.814 26 V CB -0.920 31.022 31.823 0.199 0.000 1.040 26 V HN 1.057 nan 8.190 nan 0.000 0.440 27 N N 3.877 122.623 118.700 0.077 0.000 1.504 27 N HA -0.289 4.451 4.740 0.001 0.000 0.155 27 N C 0.678 176.219 175.510 0.051 0.000 0.736 27 N CA 1.855 54.939 53.050 0.057 0.000 1.095 27 N CB -0.757 37.762 38.487 0.054 0.000 1.315 27 N HN 0.866 nan 8.380 nan 0.000 0.467 28 N N 1.404 120.130 118.700 0.043 0.000 2.336 28 N HA 0.070 4.810 4.740 0.001 0.000 0.189 28 N C -0.364 175.153 175.510 0.013 0.000 1.113 28 N CA 0.590 53.655 53.050 0.026 0.000 0.858 28 N CB 0.132 38.630 38.487 0.018 0.000 0.970 28 N HN 0.252 nan 8.380 nan 0.000 0.471 29 L N 1.411 122.650 121.223 0.026 0.000 2.309 29 L HA 0.509 4.849 4.340 0.001 0.000 0.282 29 L C -0.287 176.569 176.870 -0.023 0.000 1.036 29 L CA -0.606 54.211 54.840 -0.039 0.000 0.806 29 L CB 1.651 43.693 42.059 -0.029 0.000 1.220 29 L HN 0.010 nan 8.230 nan 0.000 0.429 30 I N 3.548 124.037 120.570 -0.135 0.000 2.406 30 I HA 0.328 4.499 4.170 0.001 0.000 0.290 30 I C -1.067 174.937 176.117 -0.189 0.000 0.999 30 I CA -0.433 60.842 61.300 -0.042 0.000 1.124 30 I CB 1.305 39.305 38.000 0.000 0.000 1.289 30 I HN 0.315 nan 8.210 nan 0.000 0.441 31 F N 6.550 126.529 119.950 0.049 0.000 2.388 31 F HA 0.470 4.998 4.527 0.001 0.000 0.358 31 F C -0.254 175.581 175.800 0.059 0.000 1.122 31 F CA -0.593 57.436 58.000 0.048 0.000 1.056 31 F CB 1.194 40.217 39.000 0.038 0.000 1.155 31 F HN 0.170 nan 8.300 nan 0.000 0.461 32 L N 2.638 123.968 121.223 0.179 0.000 2.307 32 L HA 0.445 4.785 4.340 0.001 0.000 0.282 32 L C 0.378 177.330 176.870 0.135 0.000 1.051 32 L CA -0.109 54.822 54.840 0.151 0.000 0.804 32 L CB 1.458 43.584 42.059 0.112 0.000 1.197 32 L HN 0.500 nan 8.230 nan 0.000 0.431 33 S N 0.775 116.546 115.700 0.119 0.000 2.593 33 S HA 0.382 4.852 4.470 0.001 0.000 0.269 33 S C 0.512 175.122 174.600 0.016 0.000 1.334 33 S CA -0.410 57.797 58.200 0.010 0.000 1.015 33 S CB 0.852 64.016 63.200 -0.060 0.000 0.912 33 S HN 0.834 nan 8.310 nan 0.000 0.541 34 G N 1.595 110.360 108.800 -0.057 0.000 2.340 34 G HA2 0.241 4.201 3.960 0.001 0.000 0.245 34 G HA3 0.241 4.201 3.960 0.001 0.000 0.245 34 G C -0.404 174.520 174.900 0.039 0.000 1.294 34 G CA -0.281 44.827 45.100 0.013 0.000 0.896 34 G HN 0.453 nan 8.290 nan 0.000 0.522 35 Q N 0.344 120.198 119.800 0.090 0.000 2.274 35 Q HA 0.524 4.865 4.340 0.001 0.000 0.260 35 Q C 0.399 176.460 176.000 0.102 0.000 0.974 35 Q CA -0.490 55.375 55.803 0.104 0.000 0.876 35 Q CB 2.283 31.084 28.738 0.104 0.000 1.297 35 Q HN 0.715 nan 8.270 nan 0.000 0.446 36 I N -1.715 118.913 120.570 0.097 0.000 3.023 36 I HA 0.605 4.775 4.170 0.001 0.000 0.312 36 I C -2.297 173.872 176.117 0.087 0.000 1.056 36 I CA -3.128 58.226 61.300 0.090 0.000 1.033 36 I CB 2.157 40.204 38.000 0.078 0.000 1.233 36 I HN 0.213 nan 8.210 nan 0.000 0.462 37 P HA 0.206 nan 4.420 nan 0.000 0.241 37 P C -0.872 176.464 177.300 0.060 0.000 1.760 37 P CA 0.217 63.361 63.100 0.075 0.000 1.081 37 P CB -0.076 31.671 31.700 0.079 0.000 1.975 38 V N 1.291 121.240 119.914 0.057 0.000 2.823 38 V HA 0.419 4.539 4.120 0.001 0.000 0.312 38 V C 0.669 176.787 176.094 0.040 0.000 1.072 38 V CA -0.646 61.684 62.300 0.049 0.000 0.937 38 V CB 2.410 34.267 31.823 0.058 0.000 1.013 38 V HN 0.286 nan 8.190 nan 0.000 0.430 39 T N 1.509 116.082 114.554 0.032 0.000 2.849 39 T HA 0.293 4.644 4.350 0.001 0.000 0.284 39 T C -1.875 172.838 174.700 0.022 0.000 1.004 39 T CA -1.545 60.569 62.100 0.023 0.000 1.021 39 T CB 1.316 70.196 68.868 0.020 0.000 1.013 39 T HN 0.441 nan 8.240 nan 0.000 0.527 40 P HA 0.061 nan 4.420 nan 0.000 0.221 40 P C 1.011 178.321 177.300 0.016 0.000 1.145 40 P CA 1.656 64.761 63.100 0.008 0.000 0.795 40 P CB -0.362 31.338 31.700 -0.000 0.000 0.775 41 D N -1.517 118.893 120.400 0.017 0.000 2.336 41 D HA 0.074 4.714 4.640 0.001 0.000 0.228 41 D C 0.316 176.629 176.300 0.022 0.000 1.120 41 D CA -0.245 53.765 54.000 0.018 0.000 0.839 41 D CB -1.460 39.348 40.800 0.015 0.000 0.932 41 D HN 0.071 nan 8.370 nan 0.000 0.509 42 N N -1.156 117.561 118.700 0.028 0.000 2.714 42 N HA -0.085 4.656 4.740 0.001 0.000 0.253 42 N C -0.160 175.368 175.510 0.030 0.000 1.024 42 N CA 1.260 54.330 53.050 0.034 0.000 0.726 42 N CB -1.608 36.900 38.487 0.034 0.000 0.908 42 N HN 0.938 nan 8.380 nan 0.000 0.542 43 K N 0.144 120.561 120.400 0.028 0.000 2.324 43 K HA 0.674 4.994 4.320 0.001 0.000 0.253 43 K C 0.063 176.681 176.600 0.030 0.000 0.932 43 K CA -0.650 55.653 56.287 0.026 0.000 0.799 43 K CB 1.079 33.592 32.500 0.021 0.000 1.154 43 K HN 0.257 nan 8.250 nan 0.000 0.425 44 L N 2.196 123.437 121.223 0.030 0.000 2.455 44 L HA 0.171 4.511 4.340 0.001 0.000 0.272 44 L C 0.269 177.158 176.870 0.031 0.000 1.174 44 L CA -0.787 54.073 54.840 0.033 0.000 0.869 44 L CB 1.185 43.263 42.059 0.033 0.000 1.130 44 L HN 0.482 nan 8.230 nan 0.000 0.474 45 V N 2.885 122.819 119.914 0.034 0.000 2.508 45 V HA 0.260 4.380 4.120 0.001 0.000 0.281 45 V C 0.692 176.803 176.094 0.028 0.000 1.041 45 V CA -0.115 62.203 62.300 0.030 0.000 1.016 45 V CB 0.889 32.733 31.823 0.035 0.000 0.984 45 V HN 0.897 nan 8.190 nan 0.000 0.478 46 E N 2.692 122.906 120.200 0.022 0.000 2.202 46 E HA 0.814 5.164 4.350 0.001 0.000 0.272 46 E C 0.337 176.946 176.600 0.015 0.000 0.951 46 E CA -0.079 56.333 56.400 0.019 0.000 0.813 46 E CB 1.855 31.565 29.700 0.017 0.000 1.151 46 E HN 1.570 nan 8.360 nan 0.000 0.398 47 G N 0.006 108.812 108.800 0.011 0.000 2.260 47 G HA2 0.396 4.356 3.960 0.001 0.000 0.250 47 G HA3 0.396 4.356 3.960 0.001 0.000 0.250 47 G C 0.435 175.333 174.900 -0.004 0.000 1.340 47 G CA 0.336 45.440 45.100 0.006 0.000 1.056 47 G HN 1.679 nan 8.290 nan 0.000 0.471 48 S N -0.427 115.270 115.700 -0.006 0.000 2.655 48 S HA 0.575 5.046 4.470 0.001 0.000 0.265 48 S C 1.544 176.127 174.600 -0.029 0.000 1.240 48 S CA -0.115 58.072 58.200 -0.022 0.000 0.986 48 S CB 0.976 64.168 63.200 -0.013 0.000 0.985 48 S HN 0.691 nan 8.310 nan 0.000 0.562 49 I N 0.964 121.495 120.570 -0.065 0.000 2.286 49 I HA -0.115 4.055 4.170 0.001 0.000 0.248 49 I C 2.811 178.944 176.117 0.027 0.000 1.115 49 I CA 1.674 62.939 61.300 -0.057 0.000 1.392 49 I CB -2.132 35.788 38.000 -0.133 0.000 1.065 49 I HN 0.873 nan 8.210 nan 0.000 0.418 50 A N 0.437 123.264 122.820 0.011 0.000 1.933 50 A HA -0.206 4.115 4.320 0.001 0.000 0.218 50 A C 1.983 179.580 177.584 0.022 0.000 1.175 50 A CA 1.753 53.797 52.037 0.013 0.000 0.628 50 A CB -0.497 18.504 19.000 0.001 0.000 0.814 50 A HN 0.348 nan 8.150 nan 0.000 0.444 51 D N -0.150 120.262 120.400 0.019 0.000 2.117 51 D HA -0.113 4.527 4.640 0.001 0.000 0.197 51 D C 1.936 178.258 176.300 0.037 0.000 0.987 51 D CA 1.412 55.426 54.000 0.023 0.000 0.829 51 D CB -0.232 40.577 40.800 0.016 0.000 0.961 51 D HN 0.484 nan 8.370 nan 0.000 0.460 52 K N 0.715 121.144 120.400 0.047 0.000 2.057 52 K HA -0.017 4.303 4.320 0.001 0.000 0.206 52 K C 2.155 178.821 176.600 0.109 0.000 1.050 52 K CA 1.102 57.432 56.287 0.072 0.000 0.935 52 K CB -0.071 32.472 32.500 0.073 0.000 0.715 52 K HN 0.002 nan 8.250 nan 0.000 0.439 53 A N 1.284 124.184 122.820 0.135 0.000 1.902 53 A HA -0.227 4.093 4.320 0.001 0.000 0.217 53 A C 2.068 179.686 177.584 0.056 0.000 1.181 53 A CA 1.774 53.912 52.037 0.168 0.000 0.623 53 A CB -0.429 18.605 19.000 0.057 0.000 0.818 53 A HN 0.254 nan 8.150 nan 0.000 0.443 54 E N -0.453 119.764 120.200 0.028 0.000 2.058 54 E HA -0.252 4.098 4.350 0.001 0.000 0.194 54 E C 2.161 178.749 176.600 -0.019 0.000 0.997 54 E CA 1.842 58.246 56.400 0.008 0.000 0.801 54 E CB -0.248 29.477 29.700 0.042 0.000 0.746 54 E HN 0.600 nan 8.360 nan 0.000 0.450 55 Q N -0.420 119.389 119.800 0.016 0.000 2.119 55 Q HA -0.047 4.294 4.340 0.001 0.000 0.201 55 Q C 2.039 178.050 176.000 0.018 0.000 0.972 55 Q CA 1.343 57.154 55.803 0.014 0.000 0.847 55 Q CB -0.236 28.520 28.738 0.031 0.000 0.903 55 Q HN 0.246 nan 8.270 nan 0.000 0.433 56 V N 0.261 120.209 119.914 0.056 0.000 2.343 56 V HA -0.236 3.885 4.120 0.001 0.000 0.247 56 V C 2.152 178.277 176.094 0.051 0.000 1.051 56 V CA 1.801 64.154 62.300 0.088 0.000 1.036 56 V CB -0.451 31.479 31.823 0.179 0.000 0.654 56 V HN 0.398 nan 8.190 nan 0.000 0.451 57 I N -0.009 120.551 120.570 -0.018 0.000 2.439 57 I HA -0.228 3.942 4.170 0.001 0.000 0.251 57 I C 2.976 178.965 176.117 -0.214 0.000 1.139 57 I CA 1.447 62.661 61.300 -0.143 0.000 1.438 57 I CB -0.709 37.034 38.000 -0.428 0.000 1.085 57 I HN 0.461 nan 8.210 nan 0.000 0.427 58 Q N 0.916 120.610 119.800 -0.175 0.000 2.079 58 Q HA -0.217 4.123 4.340 0.001 0.000 0.200 58 Q C 1.898 177.861 176.000 -0.061 0.000 0.974 58 Q CA 1.926 57.659 55.803 -0.116 0.000 0.840 58 Q CB -0.997 27.704 28.738 -0.062 0.000 0.898 58 Q HN 0.511 nan 8.270 nan 0.000 0.430 59 N N 0.527 119.208 118.700 -0.032 0.000 2.120 59 N HA -0.079 4.661 4.740 0.001 0.000 0.188 59 N C 1.661 177.165 175.510 -0.010 0.000 1.024 59 N CA 1.483 54.523 53.050 -0.018 0.000 0.852 59 N CB -0.159 38.334 38.487 0.011 0.000 1.003 59 N HN 0.464 nan 8.380 nan 0.000 0.424 60 I N 1.986 122.565 120.570 0.015 0.000 2.226 60 I HA -0.228 3.942 4.170 0.001 0.000 0.245 60 I C 2.598 178.731 176.117 0.026 0.000 1.100 60 I CA 1.267 62.596 61.300 0.047 0.000 1.374 60 I CB -1.305 36.754 38.000 0.099 0.000 1.057 60 I HN 0.228 nan 8.210 nan 0.000 0.413 61 K N 1.126 121.517 120.400 -0.016 0.000 2.032 61 K HA -0.227 4.094 4.320 0.001 0.000 0.209 61 K C 1.789 178.382 176.600 -0.011 0.000 1.048 61 K CA 2.142 58.415 56.287 -0.023 0.000 0.927 61 K CB -1.677 30.784 32.500 -0.064 0.000 0.712 61 K HN 0.560 nan 8.250 nan 0.000 0.441 62 N N 0.067 118.753 118.700 -0.023 0.000 2.142 62 N HA -0.095 4.646 4.740 0.001 0.000 0.186 62 N C 1.858 177.353 175.510 -0.024 0.000 1.023 62 N CA 1.210 54.243 53.050 -0.027 0.000 0.852 62 N CB -0.107 38.354 38.487 -0.045 0.000 0.998 62 N HN 0.187 nan 8.380 nan 0.000 0.424 63 V N 1.559 121.458 119.914 -0.024 0.000 2.427 63 V HA -0.172 3.949 4.120 0.001 0.000 0.248 63 V C 2.166 178.281 176.094 0.034 0.000 1.051 63 V CA 1.276 63.576 62.300 0.000 0.000 1.048 63 V CB -0.524 31.315 31.823 0.027 0.000 0.666 63 V HN 0.310 nan 8.190 nan 0.000 0.456 64 L N 0.232 121.476 121.223 0.035 0.000 2.046 64 L HA -0.198 4.143 4.340 0.001 0.000 0.208 64 L C 3.055 179.942 176.870 0.028 0.000 1.077 64 L CA 2.107 56.971 54.840 0.039 0.000 0.747 64 L CB -0.988 41.098 42.059 0.045 0.000 0.896 64 L HN 0.531 nan 8.230 nan 0.000 0.432 65 E N 0.397 120.607 120.200 0.017 0.000 2.051 65 E HA -0.209 4.142 4.350 0.001 0.000 0.192 65 E C 2.232 178.842 176.600 0.017 0.000 0.991 65 E CA 1.476 57.883 56.400 0.012 0.000 0.799 65 E CB -0.920 28.782 29.700 0.004 0.000 0.748 65 E HN 0.573 nan 8.360 nan 0.000 0.449 66 A N 0.472 123.305 122.820 0.020 0.000 2.070 66 A HA 0.011 4.332 4.320 0.001 0.000 0.220 66 A C 2.383 179.992 177.584 0.042 0.000 1.159 66 A CA 1.806 53.861 52.037 0.031 0.000 0.656 66 A CB -0.219 18.803 19.000 0.036 0.000 0.800 66 A HN 0.376 nan 8.150 nan 0.000 0.453 67 S N -0.555 115.172 115.700 0.044 0.000 2.605 67 S HA 0.108 4.578 4.470 0.001 0.000 0.217 67 S C 0.598 175.219 174.600 0.035 0.000 0.958 67 S CA 0.152 58.381 58.200 0.049 0.000 0.919 67 S CB -0.570 62.664 63.200 0.058 0.000 0.780 67 S HN 0.786 nan 8.310 nan 0.000 0.507 68 N N 0.997 119.714 118.700 0.027 0.000 2.756 68 N HA -0.180 4.560 4.740 0.001 0.000 0.248 68 N C -0.464 175.055 175.510 0.014 0.000 1.062 68 N CA 0.491 53.552 53.050 0.018 0.000 0.696 68 N CB -0.890 37.608 38.487 0.019 0.000 0.946 68 N HN 0.357 nan 8.380 nan 0.000 0.548 69 S N -1.060 114.649 115.700 0.015 0.000 2.903 69 S HA 0.863 5.333 4.470 0.001 0.000 0.314 69 S C -1.193 173.413 174.600 0.011 0.000 1.177 69 S CA 0.351 58.558 58.200 0.011 0.000 0.859 69 S CB 2.052 65.262 63.200 0.018 0.000 1.265 69 S HN 0.701 nan 8.310 nan 0.000 0.584 70 S N -0.192 115.516 115.700 0.013 0.000 2.611 70 S HA 0.458 4.928 4.470 0.001 0.000 0.268 70 S C 0.439 175.063 174.600 0.040 0.000 1.156 70 S CA -0.783 57.425 58.200 0.014 0.000 0.817 70 S CB 0.336 63.531 63.200 -0.008 0.000 1.122 70 S HN 0.564 nan 8.310 nan 0.000 0.466 71 L N 0.745 121.993 121.223 0.041 0.000 2.127 71 L HA -0.024 4.317 4.340 0.001 0.000 0.211 71 L C 2.852 179.811 176.870 0.149 0.000 1.089 71 L CA 2.319 57.218 54.840 0.098 0.000 0.757 71 L CB -1.061 40.969 42.059 -0.047 0.000 0.899 71 L HN 1.021 nan 8.230 nan 0.000 0.434 72 D N -0.302 120.110 120.400 0.020 0.000 2.378 72 D HA -0.099 4.542 4.640 0.001 0.000 0.222 72 D C 2.007 178.123 176.300 -0.307 0.000 0.980 72 D CA 0.676 54.608 54.000 -0.112 0.000 0.907 72 D CB -0.298 40.421 40.800 -0.135 0.000 0.899 72 D HN 0.408 nan 8.370 nan 0.000 0.527 73 R N -0.537 119.913 120.500 -0.082 0.000 2.468 73 R HA 0.267 4.607 4.340 0.001 0.000 0.280 73 R C -0.083 176.265 176.300 0.080 0.000 0.963 73 R CA -0.207 55.857 56.100 -0.060 0.000 1.083 73 R CB 1.280 31.558 30.300 -0.037 0.000 1.200 73 R HN 0.265 nan 8.270 nan 0.000 0.541 74 V N 1.293 121.340 119.914 0.222 0.000 2.572 74 V HA -0.024 4.097 4.120 0.001 0.000 0.291 74 V C 1.375 177.608 176.094 0.231 0.000 1.039 74 V CA 0.268 62.696 62.300 0.213 0.000 1.055 74 V CB 1.681 33.657 31.823 0.255 0.000 0.969 74 V HN 0.011 nan 8.190 nan 0.000 0.482 75 V N 3.584 123.545 119.914 0.078 0.000 2.581 75 V HA 0.189 4.309 4.120 0.001 0.000 0.240 75 V C 0.512 176.594 176.094 -0.020 0.000 1.054 75 V CA 0.883 63.206 62.300 0.039 0.000 1.076 75 V CB 0.050 31.864 31.823 -0.016 0.000 0.748 75 V HN 0.837 nan 8.190 nan 0.000 0.474 76 K N -0.170 120.202 120.400 -0.047 0.000 2.498 76 K HA 0.625 4.945 4.320 0.001 0.000 0.254 76 K C -1.760 174.796 176.600 -0.074 0.000 0.933 76 K CA -0.355 55.895 56.287 -0.062 0.000 0.806 76 K CB 2.326 34.798 32.500 -0.045 0.000 1.301 76 K HN -0.096 nan 8.250 nan 0.000 0.432 77 V N 4.014 123.870 119.914 -0.097 0.000 2.656 77 V HA 0.542 4.662 4.120 0.001 0.000 0.307 77 V C -0.876 175.137 176.094 -0.135 0.000 1.051 77 V CA -0.907 61.331 62.300 -0.103 0.000 0.893 77 V CB 2.103 33.847 31.823 -0.131 0.000 0.999 77 V HN 0.832 nan 8.190 nan 0.000 0.426 78 N N 4.176 122.787 118.700 -0.148 0.000 2.399 78 N HA 0.533 5.273 4.740 0.001 0.000 0.280 78 N C -1.483 173.754 175.510 -0.455 0.000 1.008 78 N CA -0.542 52.322 53.050 -0.310 0.000 0.894 78 N CB 2.241 40.568 38.487 -0.267 0.000 1.273 78 N HN 0.388 nan 8.380 nan 0.000 0.486 79 I N 2.848 123.060 120.570 -0.595 0.000 2.377 79 I HA 0.430 4.601 4.170 0.001 0.000 0.293 79 I C -0.560 175.094 176.117 -0.770 0.000 0.987 79 I CA -0.495 60.459 61.300 -0.577 0.000 1.185 79 I CB 0.609 38.288 38.000 -0.535 0.000 1.341 79 I HN 0.335 nan 8.210 nan 0.000 0.455 80 F N 6.089 125.931 119.950 -0.180 0.000 2.434 80 F HA 0.416 4.943 4.527 0.000 0.000 0.355 80 F C -0.139 175.573 175.800 -0.147 0.000 1.115 80 F CA -0.780 57.140 58.000 -0.134 0.000 1.010 80 F CB 1.367 40.313 39.000 -0.090 0.000 1.234 80 F HN 0.128 nan 8.300 nan 0.000 0.439 81 L N 2.245 123.459 121.223 -0.015 0.000 2.343 81 L HA 0.561 4.901 4.340 0.001 0.000 0.275 81 L C 1.151 178.025 176.870 0.007 0.000 1.056 81 L CA -0.070 54.754 54.840 -0.027 0.000 0.804 81 L CB 1.580 43.610 42.059 -0.049 0.000 1.203 81 L HN 0.744 nan 8.230 nan 0.000 0.440 82 A N 1.342 124.173 122.820 0.019 0.000 2.132 82 A HA 0.086 4.407 4.320 0.001 0.000 0.213 82 A C 0.287 177.825 177.584 -0.077 0.000 1.154 82 A CA 0.565 52.602 52.037 -0.000 0.000 0.753 82 A CB -0.175 18.849 19.000 0.040 0.000 0.826 82 A HN 0.657 nan 8.150 nan 0.000 0.469 83 D N -1.138 119.154 120.400 -0.180 0.000 2.616 83 D HA 0.230 4.871 4.640 0.001 0.000 0.238 83 D C 0.275 176.399 176.300 -0.294 0.000 1.354 83 D CA -0.564 53.232 54.000 -0.341 0.000 0.970 83 D CB 1.058 41.416 40.800 -0.737 0.000 1.369 83 D HN -0.064 nan 8.370 nan 0.000 0.585 84 I N 3.828 124.298 120.570 -0.166 0.000 2.530 84 I HA -0.192 3.978 4.170 0.001 0.000 0.257 84 I C 1.374 177.469 176.117 -0.036 0.000 1.179 84 I CA 1.215 62.451 61.300 -0.107 0.000 1.440 84 I CB -0.119 37.799 38.000 -0.136 0.000 1.087 84 I HN 0.342 nan 8.210 nan 0.000 0.440 85 N N -0.146 118.503 118.700 -0.085 0.000 2.573 85 N HA -0.129 4.611 4.740 0.001 0.000 0.187 85 N C 1.176 176.806 175.510 0.199 0.000 1.107 85 N CA 0.933 54.003 53.050 0.033 0.000 0.918 85 N CB -0.520 37.974 38.487 0.011 0.000 0.966 85 N HN 0.651 nan 8.380 nan 0.000 0.448 86 H N -1.726 117.422 119.070 0.130 0.000 2.539 86 H HA 0.057 4.613 4.556 0.000 0.000 0.269 86 H C 1.208 176.674 175.328 0.230 0.000 0.980 86 H CA -0.468 55.672 56.048 0.153 0.000 1.152 86 H CB 0.150 29.988 29.762 0.126 0.000 1.407 86 H HN 0.059 nan 8.280 nan 0.000 0.564 87 F N 2.482 122.527 119.950 0.158 0.000 2.043 87 F HA -0.337 4.190 4.527 0.000 0.000 0.297 87 F C 2.467 178.364 175.800 0.163 0.000 1.118 87 F CA 1.693 59.767 58.000 0.124 0.000 1.202 87 F CB -0.544 38.483 39.000 0.046 0.000 0.965 87 F HN 0.145 nan 8.300 nan 0.000 0.482 88 A N -0.320 122.577 122.820 0.129 0.000 1.877 88 A HA -0.214 4.107 4.320 0.001 0.000 0.216 88 A C 2.167 179.751 177.584 -0.000 0.000 1.186 88 A CA 1.893 53.920 52.037 -0.016 0.000 0.620 88 A CB -0.971 18.076 19.000 0.079 0.000 0.822 88 A HN 0.584 nan 8.150 nan 0.000 0.443 89 E N -1.575 118.673 120.200 0.081 0.000 2.077 89 E HA -0.161 4.190 4.350 0.001 0.000 0.193 89 E C 1.764 178.399 176.600 0.059 0.000 0.989 89 E CA 1.199 57.637 56.400 0.063 0.000 0.800 89 E CB -0.247 29.498 29.700 0.076 0.000 0.746 89 E HN 0.690 nan 8.360 nan 0.000 0.452 90 F N 2.203 122.158 119.950 0.008 0.000 2.102 90 F HA -0.189 4.338 4.527 0.000 0.000 0.298 90 F C 1.686 177.490 175.800 0.007 0.000 1.105 90 F CA 1.756 59.767 58.000 0.019 0.000 1.239 90 F CB -0.300 38.711 39.000 0.019 0.000 0.991 90 F HN -0.054 nan 8.300 nan 0.000 0.474 91 N N -0.756 117.905 118.700 -0.066 0.000 2.137 91 N HA -0.260 4.480 4.740 0.001 0.000 0.190 91 N C 2.044 177.514 175.510 -0.067 0.000 1.017 91 N CA 1.229 54.203 53.050 -0.126 0.000 0.859 91 N CB -0.356 37.953 38.487 -0.297 0.000 1.002 91 N HN 0.292 nan 8.380 nan 0.000 0.428 92 S N 0.386 116.038 115.700 -0.079 0.000 2.356 92 S HA -0.098 4.372 4.470 0.001 0.000 0.223 92 S C 2.002 176.570 174.600 -0.054 0.000 1.032 92 S CA 0.997 59.166 58.200 -0.051 0.000 1.005 92 S CB -0.271 62.905 63.200 -0.040 0.000 0.867 92 S HN 0.108 nan 8.310 nan 0.000 0.449 93 V N 0.696 120.552 119.914 -0.097 0.000 2.358 93 V HA -0.106 4.014 4.120 0.001 0.000 0.246 93 V C 2.079 178.176 176.094 0.004 0.000 1.047 93 V CA 2.027 64.292 62.300 -0.058 0.000 1.035 93 V CB -1.000 30.759 31.823 -0.107 0.000 0.658 93 V HN 0.659 nan 8.190 nan 0.000 0.452 94 Y N 1.515 121.650 120.300 -0.275 0.000 2.165 94 Y HA -0.277 4.273 4.550 0.001 0.000 0.286 94 Y C 2.409 178.385 175.900 0.127 0.000 1.155 94 Y CA 1.624 59.676 58.100 -0.081 0.000 1.164 94 Y CB -0.477 37.856 38.460 -0.213 0.000 0.978 94 Y HN 0.169 nan 8.280 nan 0.000 0.513 95 A N -0.049 122.836 122.820 0.110 0.000 1.972 95 A HA -0.181 4.139 4.320 0.001 0.000 0.219 95 A C 2.202 179.739 177.584 -0.079 0.000 1.169 95 A CA 1.644 53.703 52.037 0.037 0.000 0.635 95 A CB -0.550 18.469 19.000 0.032 0.000 0.810 95 A HN 0.508 nan 8.150 nan 0.000 0.446 96 K N -1.692 118.636 120.400 -0.121 0.000 2.103 96 K HA -0.182 4.138 4.320 0.001 0.000 0.207 96 K C 1.499 177.798 176.600 -0.502 0.000 1.048 96 K CA 1.962 58.066 56.287 -0.304 0.000 0.930 96 K CB -0.264 32.004 32.500 -0.387 0.000 0.716 96 K HN 0.714 nan 8.250 nan 0.000 0.444 97 Y N -2.002 118.065 120.300 -0.388 0.000 2.522 97 Y HA 0.096 4.646 4.550 0.000 0.000 0.277 97 Y C 1.114 176.508 175.900 -0.843 0.000 1.104 97 Y CA 0.277 57.979 58.100 -0.664 0.000 1.260 97 Y CB 0.445 38.338 38.460 -0.946 0.000 1.151 97 Y HN -0.078 nan 8.280 nan 0.000 0.539 98 F N -1.282 118.538 119.950 -0.218 0.000 2.654 98 F HA 0.225 4.752 4.527 0.000 0.000 0.303 98 F C 1.454 177.170 175.800 -0.139 0.000 1.099 98 F CA -0.313 57.542 58.000 -0.242 0.000 1.270 98 F CB 0.036 38.705 39.000 -0.551 0.000 1.024 98 F HN -0.057 nan 8.300 nan 0.000 0.548 99 N N 0.212 118.917 118.700 0.009 0.000 2.300 99 N HA -0.109 4.631 4.740 0.001 0.000 0.179 99 N C 1.769 177.293 175.510 0.024 0.000 1.016 99 N CA 1.628 54.692 53.050 0.023 0.000 0.876 99 N CB 0.025 38.507 38.487 -0.009 0.000 0.979 99 N HN 0.012 nan 8.380 nan 0.000 0.432 100 T N -1.141 113.420 114.554 0.012 0.000 2.595 100 T HA -0.197 4.153 4.350 0.001 0.000 0.264 100 T C 0.496 175.259 174.700 0.105 0.000 1.058 100 T CA 1.585 63.705 62.100 0.034 0.000 1.166 100 T CB -0.544 68.331 68.868 0.011 0.000 0.863 100 T HN 0.409 nan 8.240 nan 0.000 0.415 101 H N 1.891 120.981 119.070 0.034 0.000 2.504 101 H HA 0.424 4.980 4.556 0.001 0.000 0.322 101 H C -0.823 174.574 175.328 0.116 0.000 1.055 101 H CA -0.718 55.369 56.048 0.064 0.000 1.231 101 H CB 0.436 30.238 29.762 0.068 0.000 1.417 101 H HN 0.026 nan 8.280 nan 0.000 0.472 102 K N 7.372 127.644 120.400 -0.213 0.000 2.356 102 K HA 0.265 4.586 4.320 0.001 0.000 0.243 102 K C -2.453 173.971 176.600 -0.293 0.000 1.072 102 K CA -1.789 54.403 56.287 -0.158 0.000 1.014 102 K CB 0.692 33.172 32.500 -0.034 0.000 1.523 102 K HN 0.545 nan 8.250 nan 0.000 0.455 103 P HA -0.012 nan 4.420 nan 0.000 0.271 103 P C -0.375 176.847 177.300 -0.130 0.000 1.233 103 P CA -0.411 62.523 63.100 -0.277 0.000 0.789 103 P CB 0.559 32.131 31.700 -0.212 0.000 0.951 104 A N 1.603 124.370 122.820 -0.089 0.000 2.406 104 A HA 0.423 4.744 4.320 0.001 0.000 0.243 104 A C 0.325 177.867 177.584 -0.069 0.000 1.082 104 A CA 0.303 52.305 52.037 -0.059 0.000 0.786 104 A CB -0.149 18.826 19.000 -0.042 0.000 1.029 104 A HN 0.598 nan 8.150 nan 0.000 0.495 105 R N -0.167 120.293 120.500 -0.067 0.000 2.710 105 R HA 0.588 4.929 4.340 0.001 0.000 0.270 105 R C -1.487 174.750 176.300 -0.105 0.000 1.021 105 R CA -0.338 55.701 56.100 -0.102 0.000 0.889 105 R CB 2.022 32.247 30.300 -0.124 0.000 1.243 105 R HN 0.765 nan 8.270 nan 0.000 0.464 106 S N 0.524 116.133 115.700 -0.152 0.000 2.549 106 S HA 0.636 5.106 4.470 0.001 0.000 0.280 106 S C -1.802 172.660 174.600 -0.230 0.000 1.109 106 S CA -0.525 57.580 58.200 -0.159 0.000 0.905 106 S CB 1.811 64.916 63.200 -0.158 0.000 1.081 106 S HN 0.615 nan 8.310 nan 0.000 0.477 107 C N 3.565 122.750 119.300 -0.191 0.000 2.642 107 C HA 0.848 5.308 4.460 0.001 0.000 0.344 107 C C -1.088 173.784 174.990 -0.197 0.000 1.110 107 C CA -0.224 58.669 59.018 -0.210 0.000 1.298 107 C CB -0.293 27.435 27.740 -0.021 0.000 1.827 107 C HN 0.868 nan 8.230 nan 0.000 0.467 108 V N 2.977 122.757 119.914 -0.223 0.000 3.114 108 V HA 1.016 5.136 4.120 0.001 0.000 0.308 108 V C -0.250 175.794 176.094 -0.084 0.000 1.168 108 V CA -0.361 61.856 62.300 -0.137 0.000 1.015 108 V CB 1.589 33.370 31.823 -0.069 0.000 1.050 108 V HN 1.520 nan 8.190 nan 0.000 0.433 109 A N 2.321 125.100 122.820 -0.067 0.000 2.288 109 A HA 0.900 5.220 4.320 0.001 0.000 0.320 109 A C -0.058 177.525 177.584 -0.003 0.000 1.217 109 A CA -0.091 51.921 52.037 -0.042 0.000 0.840 109 A CB 1.098 20.049 19.000 -0.081 0.000 1.179 109 A HN 2.206 nan 8.150 nan 0.000 0.504 110 V N -0.313 119.617 119.914 0.027 0.000 3.267 110 V HA 0.832 4.952 4.120 0.001 0.000 0.317 110 V C 1.214 177.303 176.094 -0.007 0.000 1.131 110 V CA 0.043 62.356 62.300 0.022 0.000 1.031 110 V CB 0.934 32.779 31.823 0.035 0.000 1.159 110 V HN 1.184 nan 8.190 nan 0.000 0.454 111 A N 0.286 123.097 122.820 -0.015 0.000 1.930 111 A HA 0.735 5.055 4.320 0.001 0.000 0.215 111 A C 1.200 178.775 177.584 -0.016 0.000 1.176 111 A CA 1.298 53.324 52.037 -0.019 0.000 0.632 111 A CB -0.498 18.490 19.000 -0.020 0.000 0.819 111 A HN 2.172 nan 8.150 nan 0.000 0.445 112 A N -2.014 120.795 122.820 -0.018 0.000 2.601 112 A HA 0.678 4.999 4.320 0.001 0.000 0.291 112 A C -1.311 176.260 177.584 -0.022 0.000 1.075 112 A CA -0.503 51.527 52.037 -0.013 0.000 0.671 112 A CB 0.516 19.509 19.000 -0.012 0.000 1.277 112 A HN 0.328 nan 8.150 nan 0.000 0.417 113 L N 0.096 121.312 121.223 -0.010 0.000 2.327 113 L HA 0.556 4.896 4.340 0.001 0.000 0.258 113 L C -2.470 174.396 176.870 -0.006 0.000 1.024 113 L CA -2.313 52.516 54.840 -0.018 0.000 0.825 113 L CB 2.339 44.400 42.059 0.003 0.000 1.386 113 L HN 0.437 nan 8.230 nan 0.000 0.417 114 P HA 0.116 nan 4.420 nan 0.000 0.264 114 P C 0.258 177.572 177.300 0.024 0.000 1.183 114 P CA 0.184 63.290 63.100 0.010 0.000 0.763 114 P CB 0.292 32.003 31.700 0.019 0.000 0.807 115 L N 1.239 122.477 121.223 0.025 0.000 4.813 115 L HA -0.318 4.023 4.340 0.001 0.000 0.434 115 L C 1.203 178.091 176.870 0.029 0.000 1.106 115 L CA 0.691 55.548 54.840 0.029 0.000 0.991 115 L CB -2.516 39.565 42.059 0.037 0.000 2.005 115 L HN 0.855 nan 8.230 nan 0.000 0.817 116 G N -0.420 108.395 108.800 0.026 0.000 2.176 116 G HA2 -0.213 3.748 3.960 0.001 0.000 0.252 116 G HA3 -0.213 3.748 3.960 0.001 0.000 0.252 116 G C 0.334 175.259 174.900 0.042 0.000 1.024 116 G CA 0.639 45.756 45.100 0.029 0.000 0.755 116 G HN 1.074 nan 8.290 nan 0.000 0.507 117 V N -3.075 116.866 119.914 0.045 0.000 3.185 117 V HA 0.531 4.651 4.120 0.001 0.000 0.305 117 V C 1.208 177.347 176.094 0.075 0.000 1.090 117 V CA 0.454 62.790 62.300 0.059 0.000 1.107 117 V CB 1.064 32.923 31.823 0.061 0.000 1.061 117 V HN 0.048 nan 8.190 nan 0.000 0.480 118 D N 1.507 121.966 120.400 0.099 0.000 2.347 118 D HA 0.151 4.791 4.640 0.001 0.000 0.213 118 D C 0.598 176.975 176.300 0.129 0.000 0.985 118 D CA 1.190 55.278 54.000 0.147 0.000 0.879 118 D CB 0.346 41.261 40.800 0.192 0.000 0.919 118 D HN 0.794 nan 8.370 nan 0.000 0.526 119 M N -1.171 118.485 119.600 0.093 0.000 2.643 119 M HA 0.450 4.930 4.480 0.001 0.000 0.276 119 M C -2.116 174.226 176.300 0.071 0.000 1.200 119 M CA -0.618 54.715 55.300 0.054 0.000 0.863 119 M CB 3.253 35.852 32.600 -0.002 0.000 1.711 119 M HN -0.260 nan 8.290 nan 0.000 0.492 120 E N 2.461 122.712 120.200 0.084 0.000 2.290 120 E HA 0.673 5.023 4.350 0.001 0.000 0.274 120 E C -2.109 174.592 176.600 0.169 0.000 0.889 120 E CA -0.583 55.895 56.400 0.130 0.000 0.760 120 E CB 2.833 32.605 29.700 0.120 0.000 1.206 120 E HN 0.853 nan 8.360 nan 0.000 0.419 121 M N 4.404 124.092 119.600 0.146 0.000 2.326 121 M HA 0.373 4.853 4.480 0.001 0.000 0.306 121 M C -1.438 174.945 176.300 0.139 0.000 1.054 121 M CA -0.307 55.069 55.300 0.126 0.000 0.922 121 M CB 1.508 34.207 32.600 0.164 0.000 1.632 121 M HN 0.586 nan 8.290 nan 0.000 0.436 122 E N 3.877 124.155 120.200 0.131 0.000 2.339 122 E HA 0.969 5.319 4.350 0.001 0.000 0.262 122 E C -1.625 175.021 176.600 0.076 0.000 0.934 122 E CA -1.215 55.259 56.400 0.122 0.000 0.802 122 E CB 2.295 32.095 29.700 0.167 0.000 1.275 122 E HN 0.764 nan 8.360 nan 0.000 0.427 123 A N 0.750 123.613 122.820 0.072 0.000 2.586 123 A HA 0.627 4.947 4.320 0.001 0.000 0.290 123 A C -1.584 175.998 177.584 -0.004 0.000 1.086 123 A CA -0.847 51.206 52.037 0.026 0.000 0.665 123 A CB 1.107 20.124 19.000 0.029 0.000 1.279 123 A HN 0.553 nan 8.150 nan 0.000 0.423 124 I N 0.300 120.827 120.570 -0.071 0.000 2.545 124 I HA 0.692 4.862 4.170 0.001 0.000 0.292 124 I C 0.261 176.296 176.117 -0.138 0.000 1.040 124 I CA -0.447 60.726 61.300 -0.212 0.000 1.068 124 I CB 2.059 39.870 38.000 -0.315 0.000 1.251 124 I HN 0.960 nan 8.210 nan 0.000 0.424 125 A N 4.140 126.870 122.820 -0.150 0.000 2.532 125 A HA 0.956 5.277 4.320 0.001 0.000 0.290 125 A C -1.215 176.323 177.584 -0.075 0.000 1.143 125 A CA -0.678 51.323 52.037 -0.060 0.000 0.728 125 A CB 1.734 20.733 19.000 -0.001 0.000 1.317 125 A HN 0.749 nan 8.150 nan 0.000 0.414 126 A N 0.105 122.906 122.820 -0.032 0.000 2.312 126 A HA 0.665 4.986 4.320 0.001 0.000 0.326 126 A C 0.043 177.618 177.584 -0.014 0.000 1.172 126 A CA -0.336 51.684 52.037 -0.028 0.000 0.821 126 A CB 0.604 19.593 19.000 -0.018 0.000 1.166 126 A HN 0.882 nan 8.150 nan 0.000 0.493 127 E N 0.000 120.196 120.200 -0.007 0.000 2.725 127 E HA 0.000 4.350 4.350 0.001 0.000 0.291 127 E CA 0.000 56.401 56.400 0.002 0.000 0.976 127 E CB 0.000 29.707 29.700 0.012 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440