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 3pn7_1_B DATA FIRST_RESID 16 DATA SEQUENCE RLPQKLMQEM KEAFTMIDQN RDGFIDINDL KEMFSSLGRT PDDKELTAML DATA SEQUENCE KEAPGPLNFT MFLSIFSDKL SGTDSEETIR NAFGMFDELD TKKLNIEYIK DATA SEQUENCE DLLENMGDNF NKDEMRMTFK EAPVEGGKFD YVRFVAMIKG S 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 16 R HA 0.000 nan 4.340 nan 0.000 0.208 16 R C 0.000 176.309 176.300 0.014 0.000 0.893 16 R CA 0.000 56.109 56.100 0.015 0.000 0.921 16 R CB 0.000 30.311 30.300 0.018 0.000 0.687 17 L N 1.864 123.098 121.223 0.019 0.000 2.439 17 L HA 0.517 4.858 4.340 0.002 0.000 0.261 17 L C -2.151 174.735 176.870 0.027 0.000 1.153 17 L CA -2.061 52.794 54.840 0.025 0.000 0.808 17 L CB -0.026 42.052 42.059 0.031 0.000 1.126 17 L HN 0.238 nan 8.230 nan 0.000 0.460 18 P HA 0.048 nan 4.420 nan 0.000 0.269 18 P C 0.094 177.413 177.300 0.032 0.000 1.209 18 P CA -0.352 62.764 63.100 0.027 0.000 0.776 18 P CB 0.531 32.246 31.700 0.026 0.000 0.876 19 Q N 2.334 122.151 119.800 0.027 0.000 2.152 19 Q HA -0.216 4.125 4.340 0.002 0.000 0.206 19 Q C 1.729 177.747 176.000 0.029 0.000 0.985 19 Q CA 1.952 57.772 55.803 0.028 0.000 0.863 19 Q CB -0.446 28.304 28.738 0.019 0.000 0.904 19 Q HN 0.616 nan 8.270 nan 0.000 0.422 20 K N -0.352 120.063 120.400 0.025 0.000 2.148 20 K HA -0.115 4.206 4.320 0.002 0.000 0.204 20 K C 2.010 178.629 176.600 0.032 0.000 1.050 20 K CA 1.043 57.344 56.287 0.023 0.000 0.942 20 K CB -0.351 32.161 32.500 0.019 0.000 0.724 20 K HN 0.057 nan 8.250 nan 0.000 0.446 21 L N 0.849 122.096 121.223 0.040 0.000 2.072 21 L HA 0.070 4.411 4.340 0.002 0.000 0.205 21 L C 2.368 179.283 176.870 0.076 0.000 1.079 21 L CA 1.388 56.259 54.840 0.051 0.000 0.752 21 L CB -0.340 41.749 42.059 0.049 0.000 0.906 21 L HN 0.160 nan 8.230 nan 0.000 0.436 22 M N -0.719 118.931 119.600 0.083 0.000 2.149 22 M HA -0.248 4.233 4.480 0.002 0.000 0.261 22 M C 2.214 178.589 176.300 0.125 0.000 1.064 22 M CA 1.835 57.214 55.300 0.131 0.000 1.102 22 M CB -0.262 32.406 32.600 0.113 0.000 1.369 22 M HN 0.346 nan 8.290 nan 0.000 0.408 23 Q N -1.231 118.604 119.800 0.059 0.000 2.172 23 Q HA -0.186 4.155 4.340 0.002 0.000 0.200 23 Q C 2.031 178.039 176.000 0.012 0.000 0.964 23 Q CA 1.395 57.206 55.803 0.014 0.000 0.855 23 Q CB -0.219 28.519 28.738 -0.000 0.000 0.918 23 Q HN 0.619 nan 8.270 nan 0.000 0.444 24 E N 0.847 121.067 120.200 0.034 0.000 2.051 24 E HA -0.188 4.163 4.350 0.002 0.000 0.192 24 E C 2.008 178.643 176.600 0.059 0.000 0.991 24 E CA 0.928 57.346 56.400 0.030 0.000 0.799 24 E CB 0.049 29.767 29.700 0.030 0.000 0.748 24 E HN 0.320 nan 8.360 nan 0.000 0.449 25 M N 0.336 120.015 119.600 0.132 0.000 2.086 25 M HA -0.179 4.302 4.480 0.002 0.000 0.261 25 M C 2.403 178.889 176.300 0.310 0.000 1.067 25 M CA 1.433 56.900 55.300 0.278 0.000 1.116 25 M CB -0.193 32.627 32.600 0.365 0.000 1.348 25 M HN -0.081 nan 8.290 nan 0.000 0.407 26 K N 0.789 121.283 120.400 0.157 0.000 2.097 26 K HA -0.144 4.177 4.320 0.002 0.000 0.206 26 K C 1.641 178.134 176.600 -0.177 0.000 1.049 26 K CA 1.599 57.703 56.287 -0.305 0.000 0.933 26 K CB -0.221 31.934 32.500 -0.575 0.000 0.717 26 K HN 0.324 nan 8.250 nan 0.000 0.442 27 E N -0.806 119.340 120.200 -0.090 0.000 2.107 27 E HA -0.106 4.245 4.350 0.002 0.000 0.191 27 E C 1.801 178.352 176.600 -0.082 0.000 0.982 27 E CA 0.888 57.238 56.400 -0.083 0.000 0.809 27 E CB -0.077 29.589 29.700 -0.057 0.000 0.756 27 E HN 0.428 nan 8.360 nan 0.000 0.459 28 A N 0.890 123.677 122.820 -0.055 0.000 1.873 28 A HA -0.189 4.132 4.320 0.002 0.000 0.215 28 A C 1.952 179.420 177.584 -0.194 0.000 1.186 28 A CA 1.092 53.084 52.037 -0.075 0.000 0.616 28 A CB -0.828 18.173 19.000 0.001 0.000 0.823 28 A HN 0.384 nan 8.150 nan 0.000 0.442 29 F N 1.408 121.048 119.950 -0.516 0.000 2.091 29 F HA -0.205 4.323 4.527 0.002 0.000 0.299 29 F C 2.466 178.036 175.800 -0.384 0.000 1.103 29 F CA 2.432 59.971 58.000 -0.768 0.000 1.228 29 F CB -0.719 37.806 39.000 -0.793 0.000 0.984 29 F HN 0.208 nan 8.300 nan 0.000 0.477 30 T N 0.958 115.397 114.554 -0.192 0.000 2.720 30 T HA -0.290 4.061 4.350 0.002 0.000 0.268 30 T C 2.017 176.574 174.700 -0.238 0.000 1.037 30 T CA 1.857 63.840 62.100 -0.195 0.000 1.144 30 T CB -0.385 68.417 68.868 -0.110 0.000 0.864 30 T HN 0.406 nan 8.240 nan 0.000 0.444 31 M N 0.187 119.665 119.600 -0.203 0.000 2.200 31 M HA 0.049 4.530 4.480 0.002 0.000 0.265 31 M C 1.835 178.016 176.300 -0.197 0.000 1.066 31 M CA 1.537 56.737 55.300 -0.167 0.000 1.127 31 M CB -0.171 32.355 32.600 -0.124 0.000 1.379 31 M HN 0.201 nan 8.290 nan 0.000 0.420 32 I N -0.121 120.293 120.570 -0.261 0.000 2.546 32 I HA -0.162 4.009 4.170 0.002 0.000 0.255 32 I C 0.684 176.632 176.117 -0.282 0.000 1.163 32 I CA 0.545 61.698 61.300 -0.245 0.000 1.457 32 I CB -0.454 37.417 38.000 -0.215 0.000 1.092 32 I HN 0.208 nan 8.210 nan 0.000 0.434 33 D N 1.495 121.635 120.400 -0.432 0.000 2.671 33 D HA -0.030 4.611 4.640 0.002 0.000 0.228 33 D C 1.422 177.602 176.300 -0.201 0.000 1.102 33 D CA 0.111 53.884 54.000 -0.378 0.000 1.044 33 D CB 0.272 40.715 40.800 -0.597 0.000 1.113 33 D HN 0.183 nan 8.370 nan 0.000 0.480 34 Q N 0.870 120.589 119.800 -0.135 0.000 2.297 34 Q HA -0.150 4.191 4.340 0.002 0.000 0.208 34 Q C 1.158 177.124 176.000 -0.057 0.000 0.981 34 Q CA 0.797 56.548 55.803 -0.085 0.000 0.876 34 Q CB -0.160 28.542 28.738 -0.060 0.000 0.921 34 Q HN 0.647 nan 8.270 nan 0.000 0.446 35 N N 0.679 119.350 118.700 -0.048 0.000 2.396 35 N HA -0.058 4.683 4.740 0.002 0.000 0.180 35 N C 0.004 175.510 175.510 -0.008 0.000 1.028 35 N CA 0.076 53.118 53.050 -0.013 0.000 0.893 35 N CB 0.091 38.589 38.487 0.017 0.000 0.967 35 N HN 0.136 nan 8.380 nan 0.000 0.440 36 R N -0.533 119.947 120.500 -0.033 0.000 4.000 36 R HA -0.212 4.129 4.340 0.002 0.000 0.362 36 R C 0.236 176.553 176.300 0.028 0.000 1.183 36 R CA 0.702 56.790 56.100 -0.019 0.000 1.011 36 R CB -1.521 28.770 30.300 -0.014 0.000 1.501 36 R HN 0.284 nan 8.270 nan 0.000 0.553 37 D N -0.335 120.100 120.400 0.058 0.000 2.133 37 D HA -0.132 4.509 4.640 0.002 0.000 0.195 37 D C 1.693 178.116 176.300 0.205 0.000 0.997 37 D CA 2.526 56.621 54.000 0.159 0.000 0.840 37 D CB -0.280 40.649 40.800 0.215 0.000 0.947 37 D HN 0.601 nan 8.370 nan 0.000 0.452 38 G N -1.824 107.050 108.800 0.124 0.000 2.176 38 G HA2 -0.220 3.741 3.960 0.002 0.000 0.232 38 G HA3 -0.220 3.741 3.960 0.002 0.000 0.232 38 G C 0.201 175.040 174.900 -0.101 0.000 0.986 38 G CA 0.155 45.281 45.100 0.043 0.000 0.643 38 G HN 0.302 nan 8.290 nan 0.000 0.522 39 F N -0.007 120.074 119.950 0.219 0.000 2.576 39 F HA 0.717 5.245 4.527 0.002 0.000 0.313 39 F C 0.419 176.249 175.800 0.049 0.000 1.078 39 F CA -1.201 56.935 58.000 0.226 0.000 0.921 39 F CB 1.660 40.743 39.000 0.140 0.000 1.232 39 F HN -0.073 nan 8.300 nan 0.000 0.459 40 I N 3.032 123.750 120.570 0.246 0.000 2.312 40 I HA 0.233 4.405 4.170 0.002 0.000 0.290 40 I C -0.731 175.487 176.117 0.169 0.000 1.008 40 I CA -0.478 60.877 61.300 0.093 0.000 1.226 40 I CB 0.722 38.757 38.000 0.059 0.000 1.371 40 I HN 0.579 nan 8.210 nan 0.000 0.468 41 D N 5.396 125.864 120.400 0.113 0.000 2.616 41 D HA 0.206 4.847 4.640 0.002 0.000 0.260 41 D C 0.940 177.290 176.300 0.083 0.000 1.158 41 D CA -0.708 53.350 54.000 0.097 0.000 1.085 41 D CB 1.066 41.904 40.800 0.065 0.000 1.222 41 D HN 0.454 nan 8.370 nan 0.000 0.626 42 I N -0.226 120.386 120.570 0.070 0.000 2.394 42 I HA -0.226 3.946 4.170 0.002 0.000 0.251 42 I C 1.126 177.284 176.117 0.068 0.000 1.136 42 I CA 1.020 62.363 61.300 0.073 0.000 1.425 42 I CB -0.133 37.900 38.000 0.055 0.000 1.079 42 I HN 0.196 nan 8.210 nan 0.000 0.425 43 N N 1.086 119.816 118.700 0.049 0.000 2.142 43 N HA -0.187 4.554 4.740 0.002 0.000 0.186 43 N C 1.429 176.962 175.510 0.039 0.000 1.023 43 N CA 1.494 54.568 53.050 0.040 0.000 0.852 43 N CB -0.547 37.955 38.487 0.026 0.000 0.998 43 N HN 0.427 nan 8.380 nan 0.000 0.424 44 D N 0.723 121.141 120.400 0.030 0.000 2.123 44 D HA -0.118 4.523 4.640 0.002 0.000 0.196 44 D C 2.007 178.318 176.300 0.019 0.000 0.992 44 D CA 0.613 54.614 54.000 0.002 0.000 0.833 44 D CB -0.078 40.706 40.800 -0.026 0.000 0.954 44 D HN 0.077 nan 8.370 nan 0.000 0.455 45 L N 1.532 122.797 121.223 0.071 0.000 2.005 45 L HA -0.132 4.210 4.340 0.002 0.000 0.207 45 L C 2.258 179.265 176.870 0.229 0.000 1.072 45 L CA 1.639 56.565 54.840 0.143 0.000 0.744 45 L CB -0.463 41.725 42.059 0.216 0.000 0.895 45 L HN -0.107 nan 8.230 nan 0.000 0.433 46 K N -0.866 119.643 120.400 0.181 0.000 2.044 46 K HA -0.260 4.061 4.320 0.002 0.000 0.210 46 K C 2.044 178.725 176.600 0.134 0.000 1.049 46 K CA 1.652 58.038 56.287 0.165 0.000 0.927 46 K CB -0.178 32.376 32.500 0.090 0.000 0.713 46 K HN 0.169 nan 8.250 nan 0.000 0.443 47 E N 1.110 121.355 120.200 0.075 0.000 2.038 47 E HA -0.217 4.134 4.350 0.002 0.000 0.195 47 E C 1.911 178.527 176.600 0.026 0.000 1.000 47 E CA 1.512 57.935 56.400 0.039 0.000 0.803 47 E CB -0.158 29.548 29.700 0.010 0.000 0.750 47 E HN 0.100 nan 8.360 nan 0.000 0.448 48 M N -0.839 118.755 119.600 -0.010 0.000 2.080 48 M HA -0.096 4.385 4.480 0.002 0.000 0.260 48 M C 1.756 178.010 176.300 -0.078 0.000 1.068 48 M CA 1.497 56.743 55.300 -0.090 0.000 1.109 48 M CB -0.529 31.957 32.600 -0.190 0.000 1.342 48 M HN 0.174 nan 8.290 nan 0.000 0.405 49 F N -0.015 119.943 119.950 0.014 0.000 2.102 49 F HA -0.211 4.317 4.527 0.002 0.000 0.298 49 F C 2.792 178.598 175.800 0.010 0.000 1.105 49 F CA 1.912 59.922 58.000 0.017 0.000 1.239 49 F CB -1.301 37.712 39.000 0.021 0.000 0.991 49 F HN 0.378 nan 8.300 nan 0.000 0.474 50 S N -1.382 114.431 115.700 0.189 0.000 2.419 50 S HA -0.172 4.299 4.470 0.002 0.000 0.233 50 S C 1.996 176.636 174.600 0.067 0.000 1.016 50 S CA 1.401 59.664 58.200 0.106 0.000 0.974 50 S CB -0.869 62.375 63.200 0.073 0.000 0.786 50 S HN 0.255 nan 8.310 nan 0.000 0.492 51 S N 1.122 116.849 115.700 0.045 0.000 2.474 51 S HA 0.204 4.675 4.470 0.002 0.000 0.235 51 S C 1.250 175.862 174.600 0.019 0.000 0.997 51 S CA 0.528 58.739 58.200 0.018 0.000 0.949 51 S CB -0.191 63.005 63.200 -0.007 0.000 0.766 51 S HN 0.309 nan 8.310 nan 0.000 0.517 52 L N -0.469 120.778 121.223 0.040 0.000 2.609 52 L HA 0.407 4.748 4.340 0.002 0.000 0.230 52 L C 1.304 178.214 176.870 0.066 0.000 1.087 52 L CA 0.846 55.711 54.840 0.042 0.000 0.874 52 L CB -0.510 41.569 42.059 0.033 0.000 1.114 52 L HN 0.405 nan 8.230 nan 0.000 0.488 53 G N -0.455 108.395 108.800 0.084 0.000 2.384 53 G HA2 -0.028 3.934 3.960 0.002 0.000 0.150 53 G HA3 -0.028 3.934 3.960 0.002 0.000 0.150 53 G C -0.669 174.279 174.900 0.081 0.000 1.269 53 G CA -0.535 44.609 45.100 0.073 0.000 1.094 53 G HN 0.032 nan 8.290 nan 0.000 0.467 54 R N 1.315 121.855 120.500 0.066 0.000 2.522 54 R HA 0.402 4.743 4.340 0.002 0.000 0.284 54 R C 0.188 176.505 176.300 0.030 0.000 1.032 54 R CA 0.982 57.102 56.100 0.034 0.000 1.049 54 R CB 0.095 30.399 30.300 0.007 0.000 0.956 54 R HN 0.816 nan 8.270 nan 0.000 0.422 55 T N 3.711 118.266 114.554 0.002 0.000 2.733 55 T HA 0.385 4.736 4.350 0.002 0.000 0.294 55 T C -2.206 172.405 174.700 -0.149 0.000 0.956 55 T CA -1.804 60.275 62.100 -0.035 0.000 0.987 55 T CB 1.269 70.154 68.868 0.029 0.000 0.920 55 T HN 0.472 nan 8.240 nan 0.000 0.470 56 P HA 0.170 nan 4.420 nan 0.000 0.268 56 P C -0.218 176.978 177.300 -0.173 0.000 1.208 56 P CA -0.194 62.721 63.100 -0.307 0.000 0.777 56 P CB 0.298 31.681 31.700 -0.527 0.000 0.875 57 D N -0.760 119.569 120.400 -0.117 0.000 2.339 57 D HA 0.028 4.669 4.640 0.002 0.000 0.245 57 D C 0.079 176.345 176.300 -0.056 0.000 1.115 57 D CA -0.404 53.555 54.000 -0.069 0.000 0.917 57 D CB 0.209 40.979 40.800 -0.050 0.000 1.192 57 D HN 0.219 nan 8.370 nan 0.000 0.428 58 D N 0.217 120.599 120.400 -0.031 0.000 2.220 58 D HA -0.210 4.431 4.640 0.002 0.000 0.198 58 D C 1.293 177.585 176.300 -0.014 0.000 1.001 58 D CA 1.240 55.232 54.000 -0.014 0.000 0.875 58 D CB 0.056 40.853 40.800 -0.005 0.000 0.921 58 D HN 0.240 nan 8.370 nan 0.000 0.454 59 K N 0.488 120.875 120.400 -0.021 0.000 2.167 59 K HA 0.008 4.329 4.320 0.002 0.000 0.203 59 K C 1.734 178.321 176.600 -0.021 0.000 1.052 59 K CA 0.691 56.968 56.287 -0.017 0.000 0.956 59 K CB 0.051 32.541 32.500 -0.017 0.000 0.735 59 K HN 0.248 nan 8.250 nan 0.000 0.451 60 E N 0.055 120.231 120.200 -0.041 0.000 2.047 60 E HA -0.123 4.229 4.350 0.002 0.000 0.191 60 E C 1.866 178.450 176.600 -0.027 0.000 0.987 60 E CA 0.982 57.351 56.400 -0.050 0.000 0.799 60 E CB -0.095 29.544 29.700 -0.100 0.000 0.752 60 E HN 0.165 nan 8.360 nan 0.000 0.449 61 L N 1.003 122.212 121.223 -0.024 0.000 2.017 61 L HA -0.179 4.163 4.340 0.002 0.000 0.208 61 L C 2.961 179.861 176.870 0.050 0.000 1.073 61 L CA 1.690 56.549 54.840 0.032 0.000 0.745 61 L CB -1.252 40.832 42.059 0.043 0.000 0.894 61 L HN 0.320 nan 8.230 nan 0.000 0.432 62 T N -1.845 112.727 114.554 0.029 0.000 2.684 62 T HA -0.198 4.153 4.350 0.002 0.000 0.267 62 T C 1.989 176.706 174.700 0.029 0.000 1.036 62 T CA 1.127 63.245 62.100 0.030 0.000 1.148 62 T CB -0.542 68.336 68.868 0.017 0.000 0.863 62 T HN 0.323 nan 8.240 nan 0.000 0.436 63 A N 1.697 124.528 122.820 0.017 0.000 1.933 63 A HA 0.064 4.385 4.320 0.002 0.000 0.218 63 A C 2.561 180.157 177.584 0.021 0.000 1.175 63 A CA 1.780 53.824 52.037 0.012 0.000 0.628 63 A CB -0.869 18.131 19.000 -0.001 0.000 0.814 63 A HN 0.570 nan 8.150 nan 0.000 0.444 64 M N -0.593 119.029 119.600 0.038 0.000 2.080 64 M HA -0.139 4.342 4.480 0.002 0.000 0.260 64 M C 2.058 178.397 176.300 0.065 0.000 1.068 64 M CA 1.487 56.822 55.300 0.058 0.000 1.109 64 M CB -0.519 32.150 32.600 0.114 0.000 1.342 64 M HN 0.377 nan 8.290 nan 0.000 0.405 65 L N -0.156 121.114 121.223 0.079 0.000 2.141 65 L HA -0.192 4.149 4.340 0.002 0.000 0.209 65 L C 2.169 179.077 176.870 0.064 0.000 1.094 65 L CA 1.171 56.065 54.840 0.090 0.000 0.763 65 L CB -0.669 41.446 42.059 0.093 0.000 0.908 65 L HN 0.311 nan 8.230 nan 0.000 0.437 66 K N 0.223 120.647 120.400 0.041 0.000 2.442 66 K HA -0.131 4.191 4.320 0.002 0.000 0.198 66 K C 1.575 178.183 176.600 0.014 0.000 1.042 66 K CA 0.719 57.021 56.287 0.026 0.000 0.958 66 K CB -0.058 32.452 32.500 0.016 0.000 0.766 66 K HN 0.412 nan 8.250 nan 0.000 0.474 67 E N 0.817 121.021 120.200 0.007 0.000 2.338 67 E HA -0.047 4.304 4.350 0.002 0.000 0.197 67 E C 0.110 176.701 176.600 -0.015 0.000 1.007 67 E CA 0.090 56.478 56.400 -0.019 0.000 0.849 67 E CB 0.182 29.851 29.700 -0.050 0.000 0.774 67 E HN 0.225 nan 8.360 nan 0.000 0.506 68 A N 1.630 124.461 122.820 0.018 0.000 2.276 68 A HA 0.329 4.651 4.320 0.002 0.000 0.316 68 A C -2.038 175.568 177.584 0.038 0.000 1.229 68 A CA -1.425 50.632 52.037 0.034 0.000 0.851 68 A CB 0.532 19.581 19.000 0.083 0.000 1.165 68 A HN -0.122 nan 8.150 nan 0.000 0.513 69 P HA 0.150 nan 4.420 nan 0.000 0.242 69 P C 0.647 177.971 177.300 0.039 0.000 1.197 69 P CA 1.124 64.239 63.100 0.025 0.000 0.765 69 P CB 0.389 32.097 31.700 0.013 0.000 0.936 70 G N -0.789 108.048 108.800 0.061 0.000 2.721 70 G HA2 0.511 4.472 3.960 0.002 0.000 0.296 70 G HA3 0.511 4.472 3.960 0.002 0.000 0.296 70 G C -3.200 171.773 174.900 0.122 0.000 1.383 70 G CA -1.391 43.757 45.100 0.080 0.000 0.788 70 G HN -0.319 nan 8.290 nan 0.000 0.500 71 P HA 0.163 nan 4.420 nan 0.000 0.265 71 P C 0.122 177.652 177.300 0.384 0.000 1.193 71 P CA -0.225 63.011 63.100 0.227 0.000 0.765 71 P CB 0.797 32.595 31.700 0.162 0.000 0.823 72 L N 3.808 125.279 121.223 0.412 0.000 2.376 72 L HA 0.065 4.406 4.340 0.002 0.000 0.250 72 L C 0.765 177.916 176.870 0.469 0.000 1.335 72 L CA -0.176 54.908 54.840 0.407 0.000 1.214 72 L CB -0.811 41.476 42.059 0.380 0.000 1.395 72 L HN 0.403 nan 8.230 nan 0.000 0.424 73 N N 0.553 119.407 118.700 0.258 0.000 2.267 73 N HA -0.161 4.580 4.740 0.002 0.000 0.226 73 N C 0.792 176.200 175.510 -0.169 0.000 1.314 73 N CA 0.104 53.102 53.050 -0.087 0.000 0.887 73 N CB 0.373 38.805 38.487 -0.091 0.000 1.120 73 N HN 0.364 nan 8.380 nan 0.000 0.440 74 F N 0.801 120.247 119.950 -0.840 0.000 2.171 74 F HA -0.185 4.343 4.527 0.002 0.000 0.300 74 F C 2.523 178.112 175.800 -0.352 0.000 1.090 74 F CA 1.983 59.296 58.000 -1.145 0.000 1.293 74 F CB -0.745 37.526 39.000 -1.215 0.000 1.013 74 F HN 0.614 nan 8.300 nan 0.000 0.486 75 T N -0.953 113.383 114.554 -0.363 0.000 2.821 75 T HA -0.245 4.106 4.350 0.002 0.000 0.267 75 T C 1.956 176.533 174.700 -0.204 0.000 1.046 75 T CA 1.493 63.403 62.100 -0.317 0.000 1.139 75 T CB -0.449 68.334 68.868 -0.141 0.000 0.871 75 T HN 0.304 nan 8.240 nan 0.000 0.454 76 M N 0.291 119.838 119.600 -0.088 0.000 2.213 76 M HA 0.151 4.633 4.480 0.002 0.000 0.263 76 M C 1.657 177.985 176.300 0.046 0.000 1.062 76 M CA 1.192 56.495 55.300 0.005 0.000 1.105 76 M CB -0.955 31.701 32.600 0.093 0.000 1.385 76 M HN 0.437 nan 8.290 nan 0.000 0.417 77 F N -0.378 119.499 119.950 -0.122 0.000 2.163 77 F HA -0.099 4.429 4.527 0.002 0.000 0.297 77 F C 1.715 177.492 175.800 -0.038 0.000 1.094 77 F CA 1.490 59.506 58.000 0.027 0.000 1.290 77 F CB -0.232 38.816 39.000 0.081 0.000 1.017 77 F HN 0.080 nan 8.300 nan 0.000 0.483 78 L N -0.415 120.685 121.223 -0.205 0.000 2.042 78 L HA -0.280 4.061 4.340 0.002 0.000 0.210 78 L C 2.801 179.592 176.870 -0.132 0.000 1.076 78 L CA 1.827 56.517 54.840 -0.250 0.000 0.749 78 L CB -0.960 40.840 42.059 -0.431 0.000 0.893 78 L HN 0.323 nan 8.230 nan 0.000 0.432 79 S N 0.055 115.679 115.700 -0.125 0.000 2.399 79 S HA -0.162 4.309 4.470 0.002 0.000 0.231 79 S C 1.852 176.389 174.600 -0.105 0.000 1.022 79 S CA 1.120 59.265 58.200 -0.091 0.000 0.983 79 S CB -0.253 62.906 63.200 -0.069 0.000 0.803 79 S HN 0.374 nan 8.310 nan 0.000 0.480 80 I N -0.732 119.756 120.570 -0.136 0.000 2.617 80 I HA 0.064 4.235 4.170 0.002 0.000 0.256 80 I C 1.470 177.348 176.117 -0.399 0.000 1.167 80 I CA 0.910 62.056 61.300 -0.258 0.000 1.469 80 I CB -0.101 37.718 38.000 -0.301 0.000 1.098 80 I HN 0.290 nan 8.210 nan 0.000 0.436 81 F N -0.599 119.179 119.950 -0.287 0.000 2.622 81 F HA 0.067 4.595 4.527 0.002 0.000 0.288 81 F C 2.541 178.257 175.800 -0.140 0.000 1.120 81 F CA 0.269 58.124 58.000 -0.243 0.000 1.423 81 F CB -0.085 38.706 39.000 -0.347 0.000 1.127 81 F HN -0.175 nan 8.300 nan 0.000 0.588 82 S N 0.155 115.876 115.700 0.035 0.000 2.359 82 S HA -0.204 4.267 4.470 0.002 0.000 0.224 82 S C 1.608 176.213 174.600 0.010 0.000 1.035 82 S CA 1.751 59.964 58.200 0.021 0.000 1.018 82 S CB -0.312 62.880 63.200 -0.014 0.000 0.876 82 S HN 0.357 nan 8.310 nan 0.000 0.448 83 D N 0.852 121.241 120.400 -0.019 0.000 2.144 83 D HA -0.028 4.613 4.640 0.002 0.000 0.200 83 D C 1.816 178.108 176.300 -0.014 0.000 0.978 83 D CA 0.941 54.929 54.000 -0.021 0.000 0.833 83 D CB -0.126 40.652 40.800 -0.037 0.000 0.961 83 D HN 0.359 nan 8.370 nan 0.000 0.470 84 K N 0.090 120.476 120.400 -0.023 0.000 2.296 84 K HA 0.089 4.411 4.320 0.002 0.000 0.200 84 K C 1.957 178.577 176.600 0.033 0.000 1.048 84 K CA 0.315 56.594 56.287 -0.013 0.000 0.966 84 K CB 0.306 32.773 32.500 -0.056 0.000 0.754 84 K HN 0.107 nan 8.250 nan 0.000 0.466 85 L N 0.248 121.509 121.223 0.064 0.000 2.590 85 L HA 0.008 4.349 4.340 0.002 0.000 0.227 85 L C 2.207 179.109 176.870 0.054 0.000 1.099 85 L CA 0.139 55.027 54.840 0.079 0.000 0.872 85 L CB -0.096 42.033 42.059 0.117 0.000 1.088 85 L HN 0.178 nan 8.230 nan 0.000 0.479 86 S N 0.603 116.326 115.700 0.039 0.000 2.359 86 S HA -0.187 4.284 4.470 0.002 0.000 0.223 86 S C 1.783 176.401 174.600 0.030 0.000 1.039 86 S CA 1.508 59.726 58.200 0.031 0.000 1.042 86 S CB -1.024 62.187 63.200 0.019 0.000 0.915 86 S HN 0.405 nan 8.310 nan 0.000 0.439 87 G N 2.160 110.977 108.800 0.028 0.000 3.262 87 G HA2 0.339 4.300 3.960 0.002 0.000 0.228 87 G HA3 0.339 4.300 3.960 0.002 0.000 0.228 87 G C 0.421 175.343 174.900 0.036 0.000 1.197 87 G CA 0.241 45.358 45.100 0.029 0.000 0.819 87 G HN 0.771 nan 8.290 nan 0.000 0.531 88 T N -1.736 112.842 114.554 0.041 0.000 2.913 88 T HA 0.524 4.875 4.350 0.002 0.000 0.287 88 T C -0.791 173.936 174.700 0.046 0.000 1.008 88 T CA -0.749 61.380 62.100 0.047 0.000 1.067 88 T CB 2.550 71.450 68.868 0.052 0.000 0.996 88 T HN -0.023 nan 8.240 nan 0.000 0.513 89 D N 0.861 121.291 120.400 0.051 0.000 2.423 89 D HA 0.396 5.037 4.640 0.002 0.000 0.235 89 D C 0.088 176.421 176.300 0.055 0.000 1.011 89 D CA -0.484 53.546 54.000 0.049 0.000 0.963 89 D CB 2.160 42.989 40.800 0.048 0.000 1.349 89 D HN 0.779 nan 8.370 nan 0.000 0.508 90 S N -0.618 115.113 115.700 0.052 0.000 2.584 90 S HA -0.021 4.450 4.470 0.002 0.000 0.270 90 S C 1.167 175.810 174.600 0.071 0.000 1.346 90 S CA -0.266 57.966 58.200 0.053 0.000 1.018 90 S CB 1.602 64.829 63.200 0.046 0.000 0.899 90 S HN 0.590 nan 8.310 nan 0.000 0.542 91 E N 0.748 120.990 120.200 0.070 0.000 2.130 91 E HA -0.267 4.084 4.350 0.002 0.000 0.196 91 E C 1.888 178.554 176.600 0.110 0.000 0.998 91 E CA 1.787 58.241 56.400 0.089 0.000 0.806 91 E CB -0.161 29.578 29.700 0.065 0.000 0.738 91 E HN 0.881 nan 8.360 nan 0.000 0.459 92 E N -0.849 119.403 120.200 0.087 0.000 2.047 92 E HA -0.156 4.196 4.350 0.002 0.000 0.191 92 E C 1.901 178.560 176.600 0.099 0.000 0.987 92 E CA 1.714 58.168 56.400 0.090 0.000 0.799 92 E CB 0.023 29.762 29.700 0.064 0.000 0.752 92 E HN 0.236 nan 8.360 nan 0.000 0.449 93 T N 1.381 115.983 114.554 0.080 0.000 2.720 93 T HA -0.156 4.195 4.350 0.002 0.000 0.268 93 T C 1.889 176.641 174.700 0.087 0.000 1.037 93 T CA 1.473 63.614 62.100 0.068 0.000 1.144 93 T CB -0.192 68.706 68.868 0.051 0.000 0.864 93 T HN 0.204 nan 8.240 nan 0.000 0.444 94 I N 0.418 121.062 120.570 0.124 0.000 2.252 94 I HA -0.112 4.059 4.170 0.002 0.000 0.245 94 I C 2.803 179.097 176.117 0.294 0.000 1.102 94 I CA 1.096 62.499 61.300 0.171 0.000 1.385 94 I CB -0.396 37.742 38.000 0.232 0.000 1.064 94 I HN 0.095 nan 8.210 nan 0.000 0.414 95 R N 1.559 122.245 120.500 0.311 0.000 2.091 95 R HA -0.172 4.169 4.340 0.002 0.000 0.238 95 R C 1.948 178.415 176.300 0.278 0.000 1.136 95 R CA 2.108 58.435 56.100 0.379 0.000 0.959 95 R CB -0.257 30.218 30.300 0.291 0.000 0.856 95 R HN 0.467 nan 8.270 nan 0.000 0.437 96 N N -0.463 118.338 118.700 0.168 0.000 2.331 96 N HA -0.100 4.641 4.740 0.002 0.000 0.180 96 N C 1.639 177.170 175.510 0.036 0.000 1.019 96 N CA 0.638 53.748 53.050 0.099 0.000 0.881 96 N CB -0.065 38.461 38.487 0.064 0.000 0.972 96 N HN 0.253 nan 8.380 nan 0.000 0.435 97 A N 1.195 124.029 122.820 0.023 0.000 1.865 97 A HA -0.147 4.174 4.320 0.002 0.000 0.217 97 A C 1.766 179.310 177.584 -0.067 0.000 1.191 97 A CA 1.240 53.242 52.037 -0.059 0.000 0.623 97 A CB -0.943 17.993 19.000 -0.107 0.000 0.826 97 A HN 0.187 nan 8.150 nan 0.000 0.444 98 F N 0.500 120.397 119.950 -0.089 0.000 2.161 98 F HA -0.078 4.450 4.527 0.001 0.000 0.300 98 F C 2.647 178.233 175.800 -0.357 0.000 1.089 98 F CA 1.175 58.977 58.000 -0.329 0.000 1.282 98 F CB -0.890 37.569 39.000 -0.900 0.000 1.010 98 F HN 0.284 nan 8.300 nan 0.000 0.485 99 G N -0.814 107.952 108.800 -0.056 0.000 2.450 99 G HA2 -0.318 3.643 3.960 0.002 0.000 0.220 99 G HA3 -0.318 3.643 3.960 0.002 0.000 0.220 99 G C 1.623 176.520 174.900 -0.004 0.000 1.130 99 G CA 0.850 45.982 45.100 0.054 0.000 0.760 99 G HN 0.217 nan 8.290 nan 0.000 0.557 100 M N -0.293 119.223 119.600 -0.140 0.000 2.260 100 M HA 0.027 4.509 4.480 0.002 0.000 0.261 100 M C 1.051 177.058 176.300 -0.488 0.000 1.066 100 M CA 1.228 56.295 55.300 -0.389 0.000 1.082 100 M CB -0.266 31.918 32.600 -0.694 0.000 1.388 100 M HN 0.274 nan 8.290 nan 0.000 0.419 101 F N -2.149 117.814 119.950 0.021 0.000 2.661 101 F HA 0.247 4.774 4.527 0.000 0.000 0.306 101 F C 0.334 176.268 175.800 0.223 0.000 1.094 101 F CA -0.582 57.492 58.000 0.123 0.000 1.254 101 F CB 0.225 39.217 39.000 -0.013 0.000 1.040 101 F HN -0.060 nan 8.300 nan 0.000 0.562 102 D N 0.445 121.005 120.400 0.267 0.000 2.517 102 D HA 0.080 4.721 4.640 0.002 0.000 0.301 102 D C 1.291 177.697 176.300 0.176 0.000 1.202 102 D CA 0.132 54.297 54.000 0.275 0.000 0.910 102 D CB 0.261 41.289 40.800 0.380 0.000 1.021 102 D HN -0.027 nan 8.370 nan 0.000 0.499 103 E N 1.035 121.315 120.200 0.134 0.000 2.070 103 E HA -0.135 4.216 4.350 0.002 0.000 0.197 103 E C 1.417 178.062 176.600 0.076 0.000 1.004 103 E CA 1.001 57.448 56.400 0.079 0.000 0.805 103 E CB 0.202 29.937 29.700 0.058 0.000 0.744 103 E HN 0.552 nan 8.360 nan 0.000 0.451 104 L N 0.647 121.920 121.223 0.084 0.000 2.627 104 L HA 0.001 4.342 4.340 0.002 0.000 0.233 104 L C 0.292 177.211 176.870 0.082 0.000 1.144 104 L CA -0.065 54.816 54.840 0.070 0.000 0.892 104 L CB -0.176 41.918 42.059 0.058 0.000 1.039 104 L HN 0.020 nan 8.230 nan 0.000 0.442 105 D N 0.648 121.117 120.400 0.115 0.000 2.699 105 D HA -0.191 4.450 4.640 0.002 0.000 0.239 105 D C 1.376 177.737 176.300 0.101 0.000 1.136 105 D CA 1.058 55.134 54.000 0.127 0.000 0.668 105 D CB -0.484 40.370 40.800 0.091 0.000 1.060 105 D HN 0.528 nan 8.370 nan 0.000 0.429 106 T N -2.927 111.695 114.554 0.113 0.000 3.055 106 T HA -0.089 4.262 4.350 0.002 0.000 0.265 106 T C 1.271 175.976 174.700 0.009 0.000 1.111 106 T CA 0.916 63.055 62.100 0.065 0.000 1.118 106 T CB 0.156 69.071 68.868 0.078 0.000 0.909 106 T HN 0.218 nan 8.240 nan 0.000 0.501 107 K N 0.200 120.608 120.400 0.014 0.000 3.341 107 K HA -0.109 4.213 4.320 0.002 0.000 0.305 107 K C -0.256 176.018 176.600 -0.544 0.000 1.270 107 K CA 1.023 57.109 56.287 -0.336 0.000 0.897 107 K CB -1.761 30.569 32.500 -0.284 0.000 1.264 107 K HN 0.553 nan 8.250 nan 0.000 0.468 108 K N -0.260 120.096 120.400 -0.073 0.000 2.466 108 K HA 0.616 4.937 4.320 0.002 0.000 0.260 108 K C -0.706 176.117 176.600 0.371 0.000 1.011 108 K CA -1.114 55.218 56.287 0.075 0.000 0.871 108 K CB 1.566 34.089 32.500 0.039 0.000 1.404 108 K HN -0.111 nan 8.250 nan 0.000 0.450 109 L N 1.531 122.994 121.223 0.400 0.000 2.431 109 L HA 0.337 4.678 4.340 0.002 0.000 0.266 109 L C -0.941 176.108 176.870 0.299 0.000 0.978 109 L CA -0.670 54.408 54.840 0.396 0.000 0.822 109 L CB 1.735 44.036 42.059 0.402 0.000 1.310 109 L HN 0.473 nan 8.230 nan 0.000 0.409 110 N N 2.323 121.180 118.700 0.261 0.000 2.411 110 N HA -0.034 4.707 4.740 0.002 0.000 0.261 110 N C 1.265 176.872 175.510 0.161 0.000 1.248 110 N CA 0.071 53.230 53.050 0.181 0.000 0.885 110 N CB 0.469 39.035 38.487 0.132 0.000 1.062 110 N HN 0.616 nan 8.380 nan 0.000 0.471 111 I N 2.900 123.542 120.570 0.121 0.000 2.194 111 I HA -0.309 3.862 4.170 0.002 0.000 0.246 111 I C 1.371 177.460 176.117 -0.047 0.000 1.093 111 I CA 1.776 63.111 61.300 0.058 0.000 1.355 111 I CB -0.100 37.934 38.000 0.056 0.000 1.046 111 I HN 0.548 nan 8.210 nan 0.000 0.413 112 E N -0.892 119.302 120.200 -0.010 0.000 2.208 112 E HA -0.237 4.114 4.350 0.002 0.000 0.193 112 E C 1.936 178.547 176.600 0.019 0.000 0.988 112 E CA 1.220 57.600 56.400 -0.033 0.000 0.828 112 E CB -0.865 28.827 29.700 -0.012 0.000 0.763 112 E HN 0.629 nan 8.360 nan 0.000 0.478 113 Y N 0.964 121.209 120.300 -0.093 0.000 2.153 113 Y HA -0.054 4.499 4.550 0.004 0.000 0.289 113 Y C 2.067 177.858 175.900 -0.180 0.000 1.127 113 Y CA 0.712 58.750 58.100 -0.103 0.000 1.131 113 Y CB -0.552 37.880 38.460 -0.048 0.000 0.995 113 Y HN 0.111 nan 8.280 nan 0.000 0.505 114 I N 0.751 121.164 120.570 -0.262 0.000 2.361 114 I HA -0.231 3.940 4.170 0.002 0.000 0.251 114 I C 2.160 178.065 176.117 -0.353 0.000 1.133 114 I CA 1.486 62.512 61.300 -0.457 0.000 1.413 114 I CB -0.527 37.158 38.000 -0.524 0.000 1.073 114 I HN 0.120 nan 8.210 nan 0.000 0.424 115 K N -0.080 120.148 120.400 -0.286 0.000 2.057 115 K HA -0.212 4.110 4.320 0.002 0.000 0.207 115 K C 1.889 178.354 176.600 -0.225 0.000 1.049 115 K CA 1.697 57.804 56.287 -0.299 0.000 0.931 115 K CB -0.352 31.902 32.500 -0.409 0.000 0.714 115 K HN 0.351 nan 8.250 nan 0.000 0.440 116 D N 1.203 121.493 120.400 -0.183 0.000 2.097 116 D HA -0.122 4.519 4.640 0.002 0.000 0.195 116 D C 1.906 178.093 176.300 -0.189 0.000 0.989 116 D CA 1.057 54.979 54.000 -0.131 0.000 0.827 116 D CB -0.088 40.686 40.800 -0.043 0.000 0.966 116 D HN 0.033 nan 8.370 nan 0.000 0.456 117 L N -0.349 120.687 121.223 -0.312 0.000 2.043 117 L HA -0.200 4.141 4.340 0.002 0.000 0.212 117 L C 2.430 179.074 176.870 -0.377 0.000 1.075 117 L CA 0.599 55.193 54.840 -0.411 0.000 0.752 117 L CB -0.399 41.215 42.059 -0.741 0.000 0.891 117 L HN 0.174 nan 8.230 nan 0.000 0.432 118 L N -0.577 120.394 121.223 -0.420 0.000 2.095 118 L HA -0.131 4.210 4.340 0.002 0.000 0.204 118 L C 2.489 179.160 176.870 -0.331 0.000 1.080 118 L CA 1.642 56.149 54.840 -0.554 0.000 0.759 118 L CB -0.692 40.952 42.059 -0.693 0.000 0.914 118 L HN 0.270 nan 8.230 nan 0.000 0.439 119 E N -0.877 119.219 120.200 -0.173 0.000 2.122 119 E HA -0.088 4.263 4.350 0.002 0.000 0.190 119 E C 1.251 177.836 176.600 -0.024 0.000 0.977 119 E CA 0.829 57.210 56.400 -0.032 0.000 0.820 119 E CB 0.204 29.890 29.700 -0.024 0.000 0.770 119 E HN 0.553 nan 8.360 nan 0.000 0.462 120 N N -1.125 117.538 118.700 -0.062 0.000 2.184 120 N HA 0.194 4.935 4.740 0.002 0.000 0.206 120 N C -0.385 175.102 175.510 -0.040 0.000 1.151 120 N CA -0.094 52.934 53.050 -0.038 0.000 0.878 120 N CB 0.812 39.278 38.487 -0.036 0.000 1.014 120 N HN -0.002 nan 8.380 nan 0.000 0.512 121 M N -1.033 118.527 119.600 -0.067 0.000 2.755 121 M HA 0.457 4.938 4.480 0.002 0.000 0.298 121 M C 0.909 177.176 176.300 -0.055 0.000 1.251 121 M CA -0.812 54.453 55.300 -0.059 0.000 0.817 121 M CB 1.725 34.277 32.600 -0.080 0.000 1.760 121 M HN 0.084 nan 8.290 nan 0.000 0.473 122 G N 0.810 109.590 108.800 -0.033 0.000 2.634 122 G HA2 -0.215 3.747 3.960 0.002 0.000 0.309 122 G HA3 -0.215 3.747 3.960 0.002 0.000 0.309 122 G C -0.568 174.337 174.900 0.007 0.000 1.265 122 G CA 0.099 45.189 45.100 -0.017 0.000 0.998 122 G HN 0.800 nan 8.290 nan 0.000 0.551 123 D N 2.804 123.221 120.400 0.028 0.000 2.483 123 D HA 0.272 4.913 4.640 0.002 0.000 0.220 123 D C 0.398 176.773 176.300 0.126 0.000 1.173 123 D CA -0.120 53.919 54.000 0.065 0.000 0.964 123 D CB -0.365 40.478 40.800 0.070 0.000 1.046 123 D HN 0.343 nan 8.370 nan 0.000 0.517 124 N N 1.307 120.063 118.700 0.094 0.000 2.219 124 N HA -0.127 4.614 4.740 0.002 0.000 0.263 124 N C -0.126 175.544 175.510 0.268 0.000 1.269 124 N CA 0.451 53.575 53.050 0.123 0.000 0.831 124 N CB 0.179 38.709 38.487 0.071 0.000 1.059 124 N HN 0.221 nan 8.380 nan 0.000 0.475 125 F N 1.743 121.685 119.950 -0.013 0.000 2.484 125 F HA 0.122 4.652 4.527 0.004 0.000 0.360 125 F C 1.173 176.978 175.800 0.009 0.000 1.101 125 F CA -1.195 56.809 58.000 0.006 0.000 1.251 125 F CB -0.042 38.973 39.000 0.025 0.000 1.132 125 F HN 0.492 nan 8.300 nan 0.000 0.570 126 N N 2.365 121.127 118.700 0.103 0.000 2.379 126 N HA 0.123 4.864 4.740 0.002 0.000 0.260 126 N C 0.554 176.108 175.510 0.073 0.000 1.254 126 N CA -0.428 52.658 53.050 0.060 0.000 0.958 126 N CB 0.524 39.016 38.487 0.008 0.000 1.208 126 N HN 0.454 nan 8.380 nan 0.000 0.532 127 K N -0.851 119.581 120.400 0.054 0.000 2.147 127 K HA -0.110 4.211 4.320 0.002 0.000 0.205 127 K C 0.353 176.991 176.600 0.062 0.000 1.049 127 K CA 1.325 57.648 56.287 0.060 0.000 0.936 127 K CB -0.091 32.432 32.500 0.038 0.000 0.722 127 K HN 0.557 nan 8.250 nan 0.000 0.446 128 D N 0.746 121.167 120.400 0.034 0.000 2.123 128 D HA -0.119 4.523 4.640 0.002 0.000 0.200 128 D C 1.686 177.998 176.300 0.020 0.000 0.976 128 D CA 1.042 55.057 54.000 0.024 0.000 0.831 128 D CB -0.001 40.798 40.800 -0.001 0.000 0.974 128 D HN 0.302 nan 8.370 nan 0.000 0.469 129 E N 0.177 120.359 120.200 -0.030 0.000 2.077 129 E HA -0.133 4.219 4.350 0.002 0.000 0.193 129 E C 2.166 178.852 176.600 0.144 0.000 0.989 129 E CA 0.714 57.046 56.400 -0.113 0.000 0.800 129 E CB 0.011 29.408 29.700 -0.506 0.000 0.746 129 E HN 0.137 nan 8.360 nan 0.000 0.452 130 M N 0.294 120.059 119.600 0.276 0.000 2.080 130 M HA -0.181 4.300 4.480 0.002 0.000 0.260 130 M C 2.313 178.835 176.300 0.370 0.000 1.068 130 M CA 1.536 57.081 55.300 0.410 0.000 1.109 130 M CB -0.944 31.816 32.600 0.267 0.000 1.342 130 M HN 0.066 nan 8.290 nan 0.000 0.405 131 R N 0.074 120.704 120.500 0.216 0.000 2.073 131 R HA -0.101 4.240 4.340 0.002 0.000 0.234 131 R C 2.105 178.517 176.300 0.186 0.000 1.134 131 R CA 1.508 57.718 56.100 0.182 0.000 0.952 131 R CB -0.093 30.271 30.300 0.107 0.000 0.850 131 R HN 0.321 nan 8.270 nan 0.000 0.433 132 M N -0.465 119.220 119.600 0.143 0.000 2.319 132 M HA -0.069 4.412 4.480 0.002 0.000 0.265 132 M C 1.958 178.343 176.300 0.141 0.000 1.068 132 M CA 1.420 56.787 55.300 0.113 0.000 1.118 132 M CB 0.090 32.727 32.600 0.061 0.000 1.395 132 M HN 0.149 nan 8.290 nan 0.000 0.435 133 T N 0.266 114.928 114.554 0.181 0.000 2.701 133 T HA -0.074 4.277 4.350 0.002 0.000 0.263 133 T C 1.127 175.831 174.700 0.006 0.000 1.040 133 T CA 1.368 63.537 62.100 0.116 0.000 1.147 133 T CB -0.236 68.688 68.868 0.094 0.000 0.865 133 T HN 0.268 nan 8.240 nan 0.000 0.426 134 F N 0.850 120.927 119.950 0.213 0.000 2.765 134 F HA 0.346 4.875 4.527 0.004 0.000 0.302 134 F C 1.915 177.810 175.800 0.159 0.000 1.111 134 F CA -0.251 57.866 58.000 0.195 0.000 1.359 134 F CB -0.055 39.021 39.000 0.126 0.000 1.097 134 F HN -0.037 nan 8.300 nan 0.000 0.577 135 K N 0.906 121.458 120.400 0.253 0.000 2.020 135 K HA -0.158 4.163 4.320 0.002 0.000 0.212 135 K C 1.359 178.047 176.600 0.148 0.000 1.050 135 K CA 1.692 58.083 56.287 0.173 0.000 0.929 135 K CB -0.013 32.563 32.500 0.126 0.000 0.714 135 K HN 0.026 nan 8.250 nan 0.000 0.443 136 E N -0.445 119.840 120.200 0.141 0.000 2.624 136 E HA 0.201 4.552 4.350 0.002 0.000 0.210 136 E C -0.774 175.905 176.600 0.130 0.000 0.997 136 E CA -0.016 56.449 56.400 0.108 0.000 0.999 136 E CB 0.918 30.659 29.700 0.068 0.000 1.040 136 E HN 0.322 nan 8.360 nan 0.000 0.469 137 A N 3.234 126.175 122.820 0.202 0.000 2.462 137 A HA 0.257 4.578 4.320 0.002 0.000 0.243 137 A C -2.006 175.654 177.584 0.127 0.000 1.076 137 A CA -0.922 51.254 52.037 0.232 0.000 0.773 137 A CB -0.160 19.051 19.000 0.352 0.000 1.010 137 A HN -0.107 nan 8.150 nan 0.000 0.493 138 P HA 0.305 nan 4.420 nan 0.000 0.268 138 P C -1.054 176.199 177.300 -0.079 0.000 1.541 138 P CA 0.132 63.197 63.100 -0.058 0.000 1.093 138 P CB 0.247 31.870 31.700 -0.128 0.000 1.551 139 V N 3.416 123.354 119.914 0.040 0.000 2.531 139 V HA 0.494 4.615 4.120 0.002 0.000 0.301 139 V C 0.015 176.146 176.094 0.063 0.000 1.034 139 V CA -0.480 61.876 62.300 0.093 0.000 0.865 139 V CB 2.303 34.252 31.823 0.211 0.000 0.995 139 V HN 0.434 nan 8.190 nan 0.000 0.424 140 E N 2.752 122.980 120.200 0.048 0.000 2.321 140 E HA 0.526 4.877 4.350 0.002 0.000 0.281 140 E C 0.478 177.098 176.600 0.034 0.000 0.910 140 E CA 0.032 56.452 56.400 0.032 0.000 0.770 140 E CB 1.888 31.595 29.700 0.012 0.000 1.225 140 E HN 1.101 nan 8.360 nan 0.000 0.417 141 G N 2.629 111.447 108.800 0.031 0.000 2.249 141 G HA2 -0.240 3.722 3.960 0.002 0.000 0.273 141 G HA3 -0.240 3.722 3.960 0.002 0.000 0.273 141 G C 0.902 175.824 174.900 0.038 0.000 1.036 141 G CA 0.724 45.841 45.100 0.028 0.000 0.824 141 G HN 1.571 nan 8.290 nan 0.000 0.504 142 G N -1.622 107.207 108.800 0.048 0.000 2.155 142 G HA2 -0.260 3.701 3.960 0.002 0.000 0.257 142 G HA3 -0.260 3.701 3.960 0.002 0.000 0.257 142 G C 0.295 175.249 174.900 0.090 0.000 0.983 142 G CA 1.072 46.207 45.100 0.059 0.000 0.676 142 G HN 1.051 nan 8.290 nan 0.000 0.528 143 K N -0.097 120.360 120.400 0.095 0.000 2.307 143 K HA 0.450 4.771 4.320 0.002 0.000 0.263 143 K C -0.771 175.922 176.600 0.155 0.000 0.973 143 K CA -1.054 55.306 56.287 0.122 0.000 0.846 143 K CB 1.539 34.083 32.500 0.073 0.000 1.100 143 K HN 0.162 nan 8.250 nan 0.000 0.438 144 F N 3.380 123.361 119.950 0.053 0.000 2.438 144 F HA 0.047 4.573 4.527 -0.003 0.000 0.360 144 F C 0.530 176.323 175.800 -0.012 0.000 1.118 144 F CA -0.578 57.444 58.000 0.036 0.000 1.164 144 F CB 0.472 39.504 39.000 0.052 0.000 1.131 144 F HN 0.410 nan 8.300 nan 0.000 0.527 145 D N 6.358 126.502 120.400 -0.428 0.000 2.416 145 D HA -0.060 4.581 4.640 0.002 0.000 0.240 145 D C 0.717 176.660 176.300 -0.596 0.000 1.250 145 D CA -0.037 53.713 54.000 -0.418 0.000 0.967 145 D CB -0.021 40.602 40.800 -0.294 0.000 1.059 145 D HN 0.630 nan 8.370 nan 0.000 0.512 146 Y N 1.823 121.835 120.300 -0.479 0.000 2.395 146 Y HA -0.022 4.528 4.550 -0.001 0.000 0.293 146 Y C 1.703 177.417 175.900 -0.309 0.000 1.123 146 Y CA 0.111 57.846 58.100 -0.609 0.000 1.227 146 Y CB -0.725 37.200 38.460 -0.892 0.000 1.012 146 Y HN 0.105 nan 8.280 nan 0.000 0.552 147 V N 1.530 121.237 119.914 -0.344 0.000 2.295 147 V HA -0.299 3.822 4.120 0.002 0.000 0.246 147 V C 2.784 178.828 176.094 -0.083 0.000 1.049 147 V CA 2.452 64.672 62.300 -0.133 0.000 1.024 147 V CB -0.742 30.956 31.823 -0.208 0.000 0.648 147 V HN 0.442 nan 8.190 nan 0.000 0.447 148 R N -0.877 119.536 120.500 -0.146 0.000 2.092 148 R HA -0.162 4.179 4.340 0.002 0.000 0.231 148 R C 2.263 178.510 176.300 -0.089 0.000 1.119 148 R CA 1.665 57.698 56.100 -0.112 0.000 0.970 148 R CB -0.351 29.868 30.300 -0.134 0.000 0.864 148 R HN 0.498 nan 8.270 nan 0.000 0.440 149 F N 0.675 120.453 119.950 -0.287 0.000 2.134 149 F HA -0.197 4.333 4.527 0.005 0.000 0.299 149 F C 1.812 177.577 175.800 -0.060 0.000 1.097 149 F CA 1.432 59.291 58.000 -0.235 0.000 1.264 149 F CB -0.244 38.495 39.000 -0.434 0.000 1.001 149 F HN -0.202 nan 8.300 nan 0.000 0.479 150 V N 0.617 120.565 119.914 0.056 0.000 2.343 150 V HA -0.308 3.813 4.120 0.002 0.000 0.247 150 V C 2.760 178.826 176.094 -0.047 0.000 1.051 150 V CA 1.731 64.068 62.300 0.062 0.000 1.036 150 V CB -1.585 30.366 31.823 0.214 0.000 0.654 150 V HN 0.503 nan 8.190 nan 0.000 0.451 151 A N -0.604 122.185 122.820 -0.051 0.000 1.933 151 A HA -0.267 4.054 4.320 0.002 0.000 0.218 151 A C 2.279 179.806 177.584 -0.094 0.000 1.175 151 A CA 2.339 54.344 52.037 -0.054 0.000 0.628 151 A CB -0.488 18.485 19.000 -0.045 0.000 0.814 151 A HN 0.521 nan 8.150 nan 0.000 0.444 152 M N 0.289 119.793 119.600 -0.160 0.000 2.099 152 M HA -0.105 4.376 4.480 0.002 0.000 0.262 152 M C 2.071 178.243 176.300 -0.214 0.000 1.067 152 M CA 2.285 57.473 55.300 -0.186 0.000 1.124 152 M CB -0.375 32.087 32.600 -0.230 0.000 1.353 152 M HN 0.595 nan 8.290 nan 0.000 0.410 153 I N -2.308 118.060 120.570 -0.336 0.000 2.830 153 I HA -0.139 4.032 4.170 0.002 0.000 0.263 153 I C 1.260 177.314 176.117 -0.104 0.000 1.230 153 I CA 1.048 62.195 61.300 -0.255 0.000 1.480 153 I CB -0.390 37.411 38.000 -0.333 0.000 1.095 153 I HN 0.144 nan 8.210 nan 0.000 0.455 154 K N 1.741 122.096 120.400 -0.076 0.000 2.358 154 K HA 0.364 4.685 4.320 0.002 0.000 0.197 154 K C 0.868 177.458 176.600 -0.017 0.000 1.025 154 K CA 0.408 56.681 56.287 -0.023 0.000 1.104 154 K CB 0.952 33.452 32.500 -0.001 0.000 0.855 154 K HN 0.479 nan 8.250 nan 0.000 0.531 155 G N 0.068 108.848 108.800 -0.034 0.000 2.642 155 G HA2 0.432 4.393 3.960 0.002 0.000 0.291 155 G HA3 0.432 4.393 3.960 0.002 0.000 0.291 155 G C -0.251 174.645 174.900 -0.007 0.000 1.345 155 G CA 0.010 45.098 45.100 -0.019 0.000 1.043 155 G HN 0.076 nan 8.290 nan 0.000 0.528 156 S N 0.000 115.702 115.700 0.003 0.000 2.498 156 S HA 0.000 4.471 4.470 0.002 0.000 0.327 156 S CA 0.000 58.211 58.200 0.018 0.000 1.107 156 S CB 0.000 63.208 63.200 0.013 0.000 0.593 156 S HN 0.000 nan 8.310 nan 0.000 0.517