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 3cs1_1_A DATA FIRST_RESID 17 DATA SEQUENCE SDKDGKKAKD RKEAWERIRQ AIPREKTAEA KQRRIELFKK FDKNETGKLX DATA SEQUENCE YDEVYSGCLE VLKLDEFTSR VRDITKRAFD KSRTLGSKLE NKGSEDFVEF DATA SEQUENCE LEFRLMLCYI YDFFELTVMF DEIDASGNML VDEEEFKRAV PKLEAWGAKV DATA SEQUENCE EDPAALFKEL DKNGTGSVTF DEFAAWASAV KLDADGDPDN VP 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.610 174.600 0.017 0.000 1.055 17 S CA 0.000 58.206 58.200 0.011 0.000 1.107 17 S CB 0.000 63.206 63.200 0.010 0.000 0.593 18 D N 2.057 122.468 120.400 0.018 0.000 2.501 18 D HA 0.228 4.942 4.640 0.124 0.000 0.224 18 D C 0.038 176.356 176.300 0.030 0.000 1.202 18 D CA 0.060 54.077 54.000 0.028 0.000 0.829 18 D CB 0.321 41.140 40.800 0.031 0.000 1.023 18 D HN 0.224 nan 8.370 nan 0.000 0.499 19 K N 0.718 121.128 120.400 0.017 0.000 2.295 19 K HA 0.094 4.488 4.320 0.124 0.000 0.270 19 K C -0.025 176.583 176.600 0.013 0.000 1.011 19 K CA -0.388 55.903 56.287 0.007 0.000 0.953 19 K CB 0.759 33.254 32.500 -0.009 0.000 0.956 19 K HN 0.097 nan 8.250 nan 0.000 0.477 20 D N 0.989 121.394 120.400 0.008 0.000 2.308 20 D HA 0.076 4.791 4.640 0.124 0.000 0.251 20 D C 0.721 177.011 176.300 -0.017 0.000 1.127 20 D CA 0.010 54.017 54.000 0.012 0.000 0.876 20 D CB 1.462 42.274 40.800 0.019 0.000 1.176 20 D HN 0.676 nan 8.370 nan 0.000 0.446 21 G N 3.514 112.308 108.800 -0.011 0.000 2.838 21 G HA2 -0.060 3.974 3.960 0.124 0.000 0.210 21 G HA3 -0.060 3.974 3.960 0.124 0.000 0.210 21 G C 0.649 175.524 174.900 -0.042 0.000 1.153 21 G CA -0.044 45.044 45.100 -0.021 0.000 0.778 21 G HN 0.280 nan 8.290 nan 0.000 0.539 22 K N 1.644 122.006 120.400 -0.063 0.000 2.298 22 K HA 0.237 4.631 4.320 0.124 0.000 0.280 22 K C 0.461 176.989 176.600 -0.120 0.000 1.032 22 K CA -0.154 56.069 56.287 -0.107 0.000 0.958 22 K CB 1.526 33.919 32.500 -0.179 0.000 0.978 22 K HN 0.462 nan 8.250 nan 0.000 0.472 23 K N -0.050 120.285 120.400 -0.108 0.000 2.416 23 K HA 0.505 4.899 4.320 0.124 0.000 0.244 23 K C 0.979 177.512 176.600 -0.112 0.000 1.044 23 K CA -0.581 55.650 56.287 -0.093 0.000 0.972 23 K CB 0.693 33.156 32.500 -0.061 0.000 1.286 23 K HN 0.284 nan 8.250 nan 0.000 0.500 24 A N 0.781 123.559 122.820 -0.070 0.000 1.908 24 A HA -0.209 4.186 4.320 0.124 0.000 0.218 24 A C 2.217 179.761 177.584 -0.066 0.000 1.181 24 A CA 2.128 54.129 52.037 -0.060 0.000 0.627 24 A CB -0.719 18.276 19.000 -0.008 0.000 0.818 24 A HN 0.859 nan 8.150 nan 0.000 0.445 25 K N 0.408 120.782 120.400 -0.043 0.000 2.020 25 K HA -0.209 4.185 4.320 0.124 0.000 0.212 25 K C 1.499 178.075 176.600 -0.039 0.000 1.050 25 K CA 2.222 58.493 56.287 -0.027 0.000 0.929 25 K CB -0.496 31.993 32.500 -0.018 0.000 0.714 25 K HN 0.475 nan 8.250 nan 0.000 0.443 26 D N -0.103 120.254 120.400 -0.070 0.000 2.116 26 D HA -0.169 4.545 4.640 0.124 0.000 0.193 26 D C 2.092 178.309 176.300 -0.138 0.000 0.998 26 D CA 1.290 55.237 54.000 -0.087 0.000 0.836 26 D CB -0.178 40.555 40.800 -0.111 0.000 0.951 26 D HN 0.274 nan 8.370 nan 0.000 0.449 27 R N 0.509 120.837 120.500 -0.286 0.000 2.081 27 R HA -0.092 4.322 4.340 0.124 0.000 0.235 27 R C 2.304 178.581 176.300 -0.039 0.000 1.131 27 R CA 1.057 56.854 56.100 -0.505 0.000 0.960 27 R CB -0.141 29.654 30.300 -0.841 0.000 0.856 27 R HN 0.138 nan 8.270 nan 0.000 0.436 28 K N 1.292 121.697 120.400 0.008 0.000 2.057 28 K HA -0.167 4.227 4.320 0.124 0.000 0.207 28 K C 1.762 178.473 176.600 0.186 0.000 1.049 28 K CA 1.583 57.948 56.287 0.129 0.000 0.931 28 K CB 0.141 32.685 32.500 0.072 0.000 0.714 28 K HN 0.197 nan 8.250 nan 0.000 0.440 29 E N 0.035 120.302 120.200 0.112 0.000 2.077 29 E HA -0.186 4.238 4.350 0.124 0.000 0.193 29 E C 2.039 178.730 176.600 0.151 0.000 0.989 29 E CA 1.085 57.549 56.400 0.107 0.000 0.800 29 E CB -0.167 29.570 29.700 0.061 0.000 0.746 29 E HN 0.426 nan 8.360 nan 0.000 0.452 30 A N 1.725 124.662 122.820 0.195 0.000 1.930 30 A HA -0.171 4.223 4.320 0.124 0.000 0.217 30 A C 1.884 179.698 177.584 0.383 0.000 1.175 30 A CA 0.832 53.035 52.037 0.277 0.000 0.627 30 A CB -1.015 18.183 19.000 0.330 0.000 0.815 30 A HN 0.567 nan 8.150 nan 0.000 0.443 31 W N 0.999 122.444 121.300 0.241 0.000 2.363 31 W HA -0.146 4.590 4.660 0.126 0.000 0.296 31 W C 1.548 178.126 176.519 0.099 0.000 1.212 31 W CA 1.558 59.011 57.345 0.180 0.000 1.260 31 W CB 0.020 29.599 29.460 0.199 0.000 1.131 31 W HN 0.391 nan 8.180 nan 0.000 0.530 32 E N 0.216 120.452 120.200 0.059 0.000 2.209 32 E HA -0.260 4.164 4.350 0.124 0.000 0.196 32 E C 2.012 178.546 176.600 -0.111 0.000 0.993 32 E CA 1.380 57.736 56.400 -0.074 0.000 0.819 32 E CB -0.433 29.275 29.700 0.014 0.000 0.745 32 E HN 0.457 nan 8.360 nan 0.000 0.477 33 R N 0.357 120.834 120.500 -0.039 0.000 2.064 33 R HA 0.052 4.466 4.340 0.124 0.000 0.221 33 R C 2.536 178.794 176.300 -0.071 0.000 1.136 33 R CA 0.434 56.517 56.100 -0.028 0.000 0.980 33 R CB -0.171 30.152 30.300 0.039 0.000 0.876 33 R HN 0.037 nan 8.270 nan 0.000 0.437 34 I N 1.955 122.502 120.570 -0.038 0.000 2.151 34 I HA -0.333 3.911 4.170 0.124 0.000 0.243 34 I C 2.537 178.480 176.117 -0.290 0.000 1.080 34 I CA 1.842 63.121 61.300 -0.034 0.000 1.339 34 I CB -0.371 37.759 38.000 0.217 0.000 1.039 34 I HN 0.293 nan 8.210 nan 0.000 0.409 35 R N 0.695 120.697 120.500 -0.829 0.000 2.293 35 R HA -0.136 4.278 4.340 0.124 0.000 0.219 35 R C 1.735 177.883 176.300 -0.254 0.000 1.091 35 R CA 1.059 56.586 56.100 -0.954 0.000 1.004 35 R CB -0.156 29.106 30.300 -1.731 0.000 0.865 35 R HN 0.433 nan 8.270 nan 0.000 0.469 36 Q N -0.056 119.629 119.800 -0.192 0.000 2.442 36 Q HA 0.214 4.628 4.340 0.124 0.000 0.228 36 Q C 2.111 178.097 176.000 -0.023 0.000 0.902 36 Q CA 0.950 56.706 55.803 -0.078 0.000 0.933 36 Q CB 0.424 29.117 28.738 -0.075 0.000 1.071 36 Q HN 0.426 nan 8.270 nan 0.000 0.562 37 A N 1.231 124.043 122.820 -0.014 0.000 1.902 37 A HA -0.043 4.351 4.320 0.124 0.000 0.217 37 A C 1.319 178.942 177.584 0.066 0.000 1.181 37 A CA 0.666 52.725 52.037 0.037 0.000 0.623 37 A CB -0.347 18.687 19.000 0.056 0.000 0.818 37 A HN 0.242 nan 8.150 nan 0.000 0.443 38 I N 1.530 122.149 120.570 0.081 0.000 2.337 38 I HA 0.196 4.440 4.170 0.124 0.000 0.291 38 I C -2.380 173.767 176.117 0.050 0.000 1.046 38 I CA -2.033 59.327 61.300 0.100 0.000 1.324 38 I CB 1.420 39.527 38.000 0.179 0.000 1.409 38 I HN 0.075 nan 8.210 nan 0.000 0.494 39 P HA 0.159 nan 4.420 nan 0.000 0.262 39 P C 0.011 177.240 177.300 -0.117 0.000 1.620 39 P CA -0.429 62.645 63.100 -0.043 0.000 1.089 39 P CB 0.472 32.176 31.700 0.007 0.000 1.601 40 R N 2.178 122.543 120.500 -0.225 0.000 2.282 40 R HA 0.110 4.524 4.340 0.124 0.000 0.195 40 R C 0.154 176.278 176.300 -0.294 0.000 0.909 40 R CA 0.342 56.244 56.100 -0.331 0.000 1.039 40 R CB 0.116 29.995 30.300 -0.702 0.000 1.015 40 R HN 0.244 nan 8.270 nan 0.000 0.513 41 E N 1.939 121.995 120.200 -0.240 0.000 2.374 41 E HA 0.040 4.465 4.350 0.124 0.000 0.260 41 E C -0.777 175.736 176.600 -0.144 0.000 1.101 41 E CA -0.130 56.155 56.400 -0.192 0.000 0.907 41 E CB 0.874 30.482 29.700 -0.153 0.000 1.014 41 E HN -0.032 nan 8.360 nan 0.000 0.427 42 K N 3.043 123.366 120.400 -0.130 0.000 2.222 42 K HA 0.159 4.553 4.320 0.124 0.000 0.243 42 K C -1.199 175.352 176.600 -0.082 0.000 1.160 42 K CA -0.011 56.212 56.287 -0.107 0.000 1.090 42 K CB -0.627 31.808 32.500 -0.108 0.000 1.694 42 K HN 0.658 nan 8.250 nan 0.000 0.361 43 T N -2.758 111.753 114.554 -0.071 0.000 2.883 43 T HA 0.430 4.855 4.350 0.124 0.000 0.296 43 T C 1.026 175.703 174.700 -0.038 0.000 1.117 43 T CA -0.680 61.389 62.100 -0.051 0.000 1.006 43 T CB 1.777 70.617 68.868 -0.047 0.000 1.191 43 T HN 0.097 nan 8.240 nan 0.000 0.508 44 A N 0.499 123.304 122.820 -0.026 0.000 1.933 44 A HA -0.017 4.377 4.320 0.124 0.000 0.218 44 A C 2.149 179.730 177.584 -0.004 0.000 1.175 44 A CA 2.117 54.147 52.037 -0.013 0.000 0.628 44 A CB -1.116 17.878 19.000 -0.009 0.000 0.814 44 A HN 1.023 nan 8.150 nan 0.000 0.444 45 E N 0.821 121.016 120.200 -0.009 0.000 2.070 45 E HA -0.140 4.284 4.350 0.124 0.000 0.197 45 E C 1.879 178.481 176.600 0.003 0.000 1.004 45 E CA 2.124 58.522 56.400 -0.003 0.000 0.805 45 E CB -0.583 29.111 29.700 -0.010 0.000 0.744 45 E HN 0.447 nan 8.360 nan 0.000 0.451 46 A N 0.768 123.581 122.820 -0.011 0.000 1.968 46 A HA -0.114 4.280 4.320 0.124 0.000 0.217 46 A C 2.181 179.773 177.584 0.014 0.000 1.169 46 A CA 1.608 53.638 52.037 -0.011 0.000 0.638 46 A CB -0.633 18.337 19.000 -0.051 0.000 0.812 46 A HN 0.323 nan 8.150 nan 0.000 0.446 47 K N -0.560 119.846 120.400 0.009 0.000 2.057 47 K HA -0.265 4.129 4.320 0.124 0.000 0.207 47 K C 2.184 178.839 176.600 0.092 0.000 1.049 47 K CA 1.906 58.213 56.287 0.033 0.000 0.931 47 K CB -0.144 32.361 32.500 0.009 0.000 0.714 47 K HN 0.400 nan 8.250 nan 0.000 0.440 48 Q N 1.035 120.877 119.800 0.070 0.000 2.123 48 Q HA -0.056 4.358 4.340 0.124 0.000 0.199 48 Q C 1.845 177.906 176.000 0.102 0.000 0.966 48 Q CA 1.492 57.344 55.803 0.082 0.000 0.845 48 Q CB 0.027 28.796 28.738 0.052 0.000 0.907 48 Q HN 0.288 nan 8.270 nan 0.000 0.439 49 R N -0.479 120.075 120.500 0.089 0.000 2.159 49 R HA -0.058 4.356 4.340 0.124 0.000 0.237 49 R C 2.345 178.747 176.300 0.170 0.000 1.131 49 R CA 1.346 57.508 56.100 0.103 0.000 0.982 49 R CB -0.145 30.199 30.300 0.073 0.000 0.868 49 R HN 0.221 nan 8.270 nan 0.000 0.453 50 R N 0.341 120.965 120.500 0.207 0.000 2.075 50 R HA -0.041 4.373 4.340 0.124 0.000 0.232 50 R C 2.278 178.861 176.300 0.472 0.000 1.126 50 R CA 1.156 57.474 56.100 0.363 0.000 0.963 50 R CB -0.286 30.202 30.300 0.313 0.000 0.858 50 R HN 0.193 nan 8.270 nan 0.000 0.435 51 I N 1.110 121.877 120.570 0.329 0.000 2.099 51 I HA -0.314 3.930 4.170 0.124 0.000 0.239 51 I C 2.134 178.296 176.117 0.076 0.000 1.066 51 I CA 1.635 62.985 61.300 0.083 0.000 1.324 51 I CB -0.324 37.711 38.000 0.058 0.000 1.037 51 I HN 0.210 nan 8.210 nan 0.000 0.401 52 E N 0.394 120.657 120.200 0.105 0.000 2.049 52 E HA -0.284 4.140 4.350 0.124 0.000 0.198 52 E C 2.161 178.835 176.600 0.122 0.000 1.007 52 E CA 1.387 57.839 56.400 0.086 0.000 0.809 52 E CB -0.270 29.480 29.700 0.084 0.000 0.749 52 E HN 0.239 nan 8.360 nan 0.000 0.450 53 L N 0.191 121.543 121.223 0.215 0.000 2.013 53 L HA -0.190 4.224 4.340 0.124 0.000 0.212 53 L C 2.174 179.203 176.870 0.265 0.000 1.073 53 L CA 1.597 56.639 54.840 0.337 0.000 0.753 53 L CB -0.677 41.659 42.059 0.462 0.000 0.890 53 L HN 0.130 nan 8.230 nan 0.000 0.432 54 F N 0.300 120.165 119.950 -0.141 0.000 2.161 54 F HA -0.251 4.351 4.527 0.124 0.000 0.300 54 F C 2.321 177.900 175.800 -0.368 0.000 1.089 54 F CA 1.658 59.220 58.000 -0.729 0.000 1.282 54 F CB -0.213 38.269 39.000 -0.863 0.000 1.010 54 F HN 0.055 nan 8.300 nan 0.000 0.485 55 K N 0.060 120.348 120.400 -0.187 0.000 2.148 55 K HA -0.155 4.239 4.320 0.124 0.000 0.204 55 K C 1.960 178.463 176.600 -0.163 0.000 1.050 55 K CA 1.406 57.566 56.287 -0.212 0.000 0.942 55 K CB -0.185 32.254 32.500 -0.100 0.000 0.724 55 K HN 0.294 nan 8.250 nan 0.000 0.446 56 K N -0.108 120.263 120.400 -0.049 0.000 2.211 56 K HA -0.078 4.316 4.320 0.124 0.000 0.203 56 K C 1.822 178.372 176.600 -0.084 0.000 1.050 56 K CA 1.114 57.383 56.287 -0.030 0.000 0.945 56 K CB -0.060 32.472 32.500 0.052 0.000 0.732 56 K HN 0.030 nan 8.250 nan 0.000 0.451 57 F N 1.300 121.085 119.950 -0.274 0.000 2.179 57 F HA -0.059 4.542 4.527 0.124 0.000 0.292 57 F C 1.281 176.861 175.800 -0.367 0.000 1.089 57 F CA 0.719 58.548 58.000 -0.285 0.000 1.295 57 F CB 0.007 38.799 39.000 -0.347 0.000 1.041 57 F HN -0.107 nan 8.300 nan 0.000 0.487 58 D N 0.619 120.785 120.400 -0.389 0.000 2.801 58 D HA 0.025 4.739 4.640 0.124 0.000 0.232 58 D C 1.124 177.264 176.300 -0.265 0.000 1.128 58 D CA 0.250 53.987 54.000 -0.439 0.000 1.003 58 D CB -0.180 40.128 40.800 -0.821 0.000 1.110 58 D HN 0.175 nan 8.370 nan 0.000 0.477 59 K N 0.085 120.375 120.400 -0.183 0.000 2.097 59 K HA -0.085 4.310 4.320 0.124 0.000 0.206 59 K C 1.239 177.772 176.600 -0.113 0.000 1.049 59 K CA 0.694 56.899 56.287 -0.136 0.000 0.933 59 K CB 0.192 32.622 32.500 -0.118 0.000 0.717 59 K HN 0.178 nan 8.250 nan 0.000 0.442 60 N N 1.279 119.914 118.700 -0.108 0.000 2.461 60 N HA -0.061 4.753 4.740 0.124 0.000 0.188 60 N C -0.566 174.891 175.510 -0.089 0.000 1.134 60 N CA 0.492 53.491 53.050 -0.084 0.000 0.878 60 N CB 0.283 38.731 38.487 -0.065 0.000 0.972 60 N HN 0.180 nan 8.380 nan 0.000 0.456 61 E N -1.013 119.114 120.200 -0.121 0.000 2.440 61 E HA -0.219 4.206 4.350 0.124 0.000 0.246 61 E C 0.482 177.035 176.600 -0.078 0.000 1.165 61 E CA 0.993 57.327 56.400 -0.110 0.000 0.726 61 E CB -2.253 27.397 29.700 -0.083 0.000 1.271 61 E HN 0.529 nan 8.360 nan 0.000 0.397 62 T N -3.634 110.872 114.554 -0.081 0.000 3.057 62 T HA 0.294 4.718 4.350 0.124 0.000 0.254 62 T C 1.606 176.287 174.700 -0.032 0.000 1.094 62 T CA 0.942 63.004 62.100 -0.063 0.000 1.088 62 T CB 0.518 69.341 68.868 -0.076 0.000 0.934 62 T HN 0.744 nan 8.240 nan 0.000 0.497 63 G N 1.157 109.956 108.800 -0.002 0.000 2.166 63 G HA2 -0.277 3.757 3.960 0.124 0.000 0.260 63 G HA3 -0.277 3.757 3.960 0.124 0.000 0.260 63 G C -0.103 174.929 174.900 0.219 0.000 0.986 63 G CA 0.565 45.775 45.100 0.184 0.000 0.683 63 G HN 0.699 nan 8.290 nan 0.000 0.527 64 K N -0.569 119.868 120.400 0.062 0.000 2.426 64 K HA 0.735 5.129 4.320 0.124 0.000 0.254 64 K C -0.201 176.484 176.600 0.142 0.000 0.936 64 K CA -0.762 55.557 56.287 0.054 0.000 0.801 64 K CB 1.737 34.025 32.500 -0.353 0.000 1.139 64 K HN 0.096 nan 8.250 nan 0.000 0.424 68 D N 1.140 121.434 120.400 -0.176 0.000 2.144 68 D HA -0.155 4.559 4.640 0.124 0.000 0.199 68 D C 1.595 177.848 176.300 -0.077 0.000 0.984 68 D CA 2.289 56.224 54.000 -0.107 0.000 0.834 68 D CB 0.111 40.925 40.800 0.022 0.000 0.955 68 D HN 0.683 nan 8.370 nan 0.000 0.465 69 E N -0.423 119.756 120.200 -0.035 0.000 2.031 69 E HA -0.141 4.283 4.350 0.124 0.000 0.193 69 E C 2.360 179.002 176.600 0.070 0.000 0.994 69 E CA 1.119 57.521 56.400 0.003 0.000 0.800 69 E CB -0.019 29.715 29.700 0.057 0.000 0.752 69 E HN 0.152 nan 8.360 nan 0.000 0.447 70 V N 0.829 120.842 119.914 0.164 0.000 2.287 70 V HA -0.282 3.913 4.120 0.124 0.000 0.248 70 V C 2.114 178.332 176.094 0.208 0.000 1.053 70 V CA 1.967 64.495 62.300 0.380 0.000 1.027 70 V CB -0.578 31.454 31.823 0.349 0.000 0.646 70 V HN 0.332 nan 8.190 nan 0.000 0.447 71 Y N 1.147 121.280 120.300 -0.279 0.000 2.165 71 Y HA -0.256 4.368 4.550 0.123 0.000 0.286 71 Y C 2.747 178.549 175.900 -0.163 0.000 1.155 71 Y CA 1.816 59.732 58.100 -0.307 0.000 1.164 71 Y CB -0.556 37.525 38.460 -0.632 0.000 0.978 71 Y HN 0.200 nan 8.280 nan 0.000 0.513 72 S N -0.213 115.270 115.700 -0.360 0.000 2.356 72 S HA -0.133 4.411 4.470 0.124 0.000 0.223 72 S C 2.209 176.529 174.600 -0.466 0.000 1.032 72 S CA 1.236 59.180 58.200 -0.425 0.000 1.005 72 S CB -1.015 62.025 63.200 -0.266 0.000 0.867 72 S HN 0.724 nan 8.310 nan 0.000 0.449 73 G N 0.008 108.435 108.800 -0.621 0.000 2.408 73 G HA2 -0.185 3.849 3.960 0.124 0.000 0.217 73 G HA3 -0.185 3.849 3.960 0.124 0.000 0.217 73 G C 1.610 176.148 174.900 -0.603 0.000 1.150 73 G CA 0.975 45.337 45.100 -1.229 0.000 0.776 73 G HN 0.545 nan 8.290 nan 0.000 0.542 74 C N -0.263 118.977 119.300 -0.101 0.000 2.413 74 C HA -0.002 4.532 4.460 0.124 0.000 0.276 74 C C 2.732 177.717 174.990 -0.008 0.000 1.248 74 C CA 0.740 59.841 59.018 0.139 0.000 1.742 74 C CB -0.884 26.978 27.740 0.203 0.000 2.017 74 C HN 0.431 nan 8.230 nan 0.000 0.481 75 L N 0.876 121.980 121.223 -0.199 0.000 1.994 75 L HA -0.132 4.283 4.340 0.124 0.000 0.208 75 L C 2.351 179.138 176.870 -0.138 0.000 1.071 75 L CA 2.049 56.767 54.840 -0.202 0.000 0.745 75 L CB -0.624 41.179 42.059 -0.426 0.000 0.892 75 L HN 0.388 nan 8.230 nan 0.000 0.431 76 E N -2.124 117.954 120.200 -0.202 0.000 2.307 76 E HA -0.014 4.410 4.350 0.124 0.000 0.195 76 E C 1.966 178.490 176.600 -0.126 0.000 0.975 76 E CA 0.636 56.941 56.400 -0.158 0.000 0.878 76 E CB 0.317 29.901 29.700 -0.194 0.000 0.845 76 E HN 0.305 nan 8.360 nan 0.000 0.488 77 V N 1.045 120.860 119.914 -0.166 0.000 2.403 77 V HA -0.073 4.121 4.120 0.124 0.000 0.239 77 V C 2.074 178.199 176.094 0.051 0.000 1.041 77 V CA 0.876 63.133 62.300 -0.072 0.000 1.051 77 V CB -0.178 31.570 31.823 -0.125 0.000 0.704 77 V HN 0.203 nan 8.190 nan 0.000 0.472 78 L N -0.692 120.596 121.223 0.109 0.000 2.240 78 L HA 0.050 4.465 4.340 0.124 0.000 0.211 78 L C 1.068 178.021 176.870 0.138 0.000 1.106 78 L CA 0.475 55.415 54.840 0.167 0.000 0.793 78 L CB -0.355 41.849 42.059 0.242 0.000 0.927 78 L HN 0.331 nan 8.230 nan 0.000 0.446 79 K N -0.214 120.242 120.400 0.093 0.000 3.125 79 K HA -0.172 4.222 4.320 0.124 0.000 0.268 79 K C 0.777 177.482 176.600 0.176 0.000 1.078 79 K CA 0.218 56.564 56.287 0.098 0.000 0.775 79 K CB -1.769 30.784 32.500 0.088 0.000 1.253 79 K HN 0.209 nan 8.250 nan 0.000 0.486 80 L N 0.036 121.390 121.223 0.218 0.000 2.353 80 L HA -0.199 4.215 4.340 0.124 0.000 0.220 80 L C 2.021 179.090 176.870 0.331 0.000 1.133 80 L CA 1.585 56.642 54.840 0.362 0.000 0.798 80 L CB -0.509 41.792 42.059 0.403 0.000 0.922 80 L HN 0.482 nan 8.230 nan 0.000 0.445 81 D N -0.047 120.480 120.400 0.213 0.000 2.310 81 D HA -0.260 4.455 4.640 0.124 0.000 0.212 81 D C 1.702 178.089 176.300 0.145 0.000 0.965 81 D CA 0.789 54.890 54.000 0.167 0.000 0.879 81 D CB -0.215 40.652 40.800 0.111 0.000 0.921 81 D HN 0.419 nan 8.370 nan 0.000 0.510 82 E N -1.105 119.195 120.200 0.165 0.000 2.204 82 E HA -0.144 4.281 4.350 0.124 0.000 0.194 82 E C 1.286 177.969 176.600 0.139 0.000 0.989 82 E CA 0.513 56.997 56.400 0.140 0.000 0.824 82 E CB -0.113 29.680 29.700 0.157 0.000 0.756 82 E HN 0.363 nan 8.360 nan 0.000 0.477 83 F N -0.262 119.696 119.950 0.014 0.000 2.437 83 F HA 0.148 4.748 4.527 0.122 0.000 0.288 83 F C 0.702 176.407 175.800 -0.157 0.000 1.085 83 F CA 0.835 58.759 58.000 -0.126 0.000 1.430 83 F CB 1.025 39.810 39.000 -0.357 0.000 1.120 83 F HN -0.213 nan 8.300 nan 0.000 0.556 84 T N -1.250 113.377 114.554 0.121 0.000 2.923 84 T HA 0.299 4.723 4.350 0.124 0.000 0.311 84 T C 0.366 175.148 174.700 0.138 0.000 1.183 84 T CA -0.047 62.113 62.100 0.100 0.000 1.020 84 T CB 1.389 70.397 68.868 0.235 0.000 1.165 84 T HN 0.077 nan 8.240 nan 0.000 0.482 85 S N 2.913 118.672 115.700 0.098 0.000 2.575 85 S HA 0.228 4.772 4.470 0.124 0.000 0.215 85 S C 0.744 175.422 174.600 0.129 0.000 0.966 85 S CA -0.392 57.869 58.200 0.101 0.000 0.911 85 S CB -0.173 63.064 63.200 0.060 0.000 0.780 85 S HN 0.681 nan 8.310 nan 0.000 0.514 86 R N 1.096 121.691 120.500 0.159 0.000 3.760 86 R HA 0.392 4.806 4.340 0.124 0.000 0.310 86 R C 0.439 176.878 176.300 0.231 0.000 1.414 86 R CA -0.168 56.037 56.100 0.174 0.000 1.410 86 R CB 0.394 30.789 30.300 0.157 0.000 1.459 86 R HN 0.172 nan 8.270 nan 0.000 0.663 87 V N 0.550 120.628 119.914 0.272 0.000 2.407 87 V HA -0.269 3.926 4.120 0.124 0.000 0.248 87 V C 2.266 178.577 176.094 0.363 0.000 1.055 87 V CA 1.727 64.238 62.300 0.351 0.000 1.049 87 V CB -0.317 31.725 31.823 0.365 0.000 0.662 87 V HN 0.469 nan 8.190 nan 0.000 0.455 88 R N 0.206 120.873 120.500 0.278 0.000 2.083 88 R HA -0.231 4.183 4.340 0.124 0.000 0.237 88 R C 2.165 178.558 176.300 0.154 0.000 1.137 88 R CA 2.240 58.398 56.100 0.095 0.000 0.951 88 R CB -0.528 29.711 30.300 -0.102 0.000 0.851 88 R HN 0.661 nan 8.270 nan 0.000 0.434 89 D N 0.168 120.643 120.400 0.124 0.000 2.084 89 D HA -0.172 4.542 4.640 0.124 0.000 0.194 89 D C 1.727 178.078 176.300 0.085 0.000 0.990 89 D CA 1.010 55.066 54.000 0.094 0.000 0.826 89 D CB -0.002 40.862 40.800 0.107 0.000 0.971 89 D HN 0.074 nan 8.370 nan 0.000 0.453 90 I N 0.275 120.905 120.570 0.100 0.000 2.226 90 I HA -0.211 4.034 4.170 0.124 0.000 0.245 90 I C 2.057 178.213 176.117 0.066 0.000 1.100 90 I CA 1.586 62.884 61.300 -0.003 0.000 1.374 90 I CB -0.766 37.282 38.000 0.080 0.000 1.057 90 I HN 0.036 nan 8.210 nan 0.000 0.413 91 T N 0.657 115.329 114.554 0.197 0.000 2.720 91 T HA -0.210 4.214 4.350 0.124 0.000 0.268 91 T C 1.978 176.890 174.700 0.354 0.000 1.037 91 T CA 1.714 63.982 62.100 0.279 0.000 1.144 91 T CB -0.198 68.882 68.868 0.353 0.000 0.864 91 T HN 0.358 nan 8.240 nan 0.000 0.444 92 K N 0.568 121.158 120.400 0.316 0.000 2.026 92 K HA -0.026 4.368 4.320 0.124 0.000 0.208 92 K C 2.677 179.336 176.600 0.098 0.000 1.048 92 K CA 1.110 57.483 56.287 0.143 0.000 0.929 92 K CB -0.121 32.328 32.500 -0.086 0.000 0.713 92 K HN 0.208 nan 8.250 nan 0.000 0.439 93 R N 0.240 120.747 120.500 0.011 0.000 2.080 93 R HA -0.149 4.265 4.340 0.124 0.000 0.236 93 R C 2.402 178.491 176.300 -0.352 0.000 1.137 93 R CA 1.529 57.567 56.100 -0.104 0.000 0.943 93 R CB -0.449 29.817 30.300 -0.055 0.000 0.846 93 R HN 0.207 nan 8.270 nan 0.000 0.431 94 A N 0.646 123.245 122.820 -0.368 0.000 1.908 94 A HA -0.214 4.181 4.320 0.124 0.000 0.218 94 A C 1.984 179.466 177.584 -0.170 0.000 1.181 94 A CA 1.286 53.038 52.037 -0.475 0.000 0.627 94 A CB -0.673 18.270 19.000 -0.095 0.000 0.818 94 A HN 0.390 nan 8.150 nan 0.000 0.445 95 F N 1.226 121.128 119.950 -0.079 0.000 2.075 95 F HA -0.196 4.405 4.527 0.123 0.000 0.297 95 F C 1.890 177.663 175.800 -0.044 0.000 1.113 95 F CA 2.232 60.248 58.000 0.027 0.000 1.218 95 F CB -0.252 38.874 39.000 0.209 0.000 0.984 95 F HN 0.238 nan 8.300 nan 0.000 0.472 96 D N 0.332 120.740 120.400 0.012 0.000 2.092 96 D HA -0.196 4.518 4.640 0.124 0.000 0.193 96 D C 2.160 178.355 176.300 -0.176 0.000 0.994 96 D CA 1.520 55.464 54.000 -0.093 0.000 0.828 96 D CB -0.494 40.295 40.800 -0.017 0.000 0.963 96 D HN 0.132 nan 8.370 nan 0.000 0.450 97 K N 0.919 121.191 120.400 -0.214 0.000 2.032 97 K HA -0.132 4.263 4.320 0.124 0.000 0.209 97 K C 2.086 178.580 176.600 -0.176 0.000 1.048 97 K CA 1.852 58.016 56.287 -0.205 0.000 0.927 97 K CB -0.501 31.787 32.500 -0.354 0.000 0.712 97 K HN 0.140 nan 8.250 nan 0.000 0.441 98 S N 0.033 115.606 115.700 -0.212 0.000 2.399 98 S HA -0.141 4.403 4.470 0.124 0.000 0.231 98 S C 2.040 176.528 174.600 -0.186 0.000 1.022 98 S CA 0.862 58.964 58.200 -0.163 0.000 0.983 98 S CB -0.353 62.759 63.200 -0.147 0.000 0.803 98 S HN 0.293 nan 8.310 nan 0.000 0.480 99 R N 0.702 121.044 120.500 -0.263 0.000 2.120 99 R HA -0.023 4.391 4.340 0.124 0.000 0.234 99 R C 2.288 178.472 176.300 -0.193 0.000 1.123 99 R CA 1.761 57.692 56.100 -0.281 0.000 0.975 99 R CB -0.731 29.331 30.300 -0.397 0.000 0.866 99 R HN 0.528 nan 8.270 nan 0.000 0.446 100 T N 1.198 115.660 114.554 -0.153 0.000 2.851 100 T HA -0.069 4.355 4.350 0.124 0.000 0.262 100 T C 1.660 176.309 174.700 -0.085 0.000 1.043 100 T CA 0.575 62.612 62.100 -0.104 0.000 1.140 100 T CB -0.095 68.729 68.868 -0.074 0.000 0.872 100 T HN 0.061 nan 8.240 nan 0.000 0.446 101 L N 1.734 122.907 121.223 -0.083 0.000 2.093 101 L HA 0.216 4.630 4.340 0.124 0.000 0.208 101 L C 2.519 179.341 176.870 -0.081 0.000 1.085 101 L CA 1.661 56.461 54.840 -0.068 0.000 0.755 101 L CB -1.224 40.803 42.059 -0.054 0.000 0.904 101 L HN 0.281 nan 8.230 nan 0.000 0.435 102 G N -0.850 107.889 108.800 -0.101 0.000 2.513 102 G HA2 -0.419 3.615 3.960 0.124 0.000 0.219 102 G HA3 -0.419 3.615 3.960 0.124 0.000 0.219 102 G C 1.693 176.538 174.900 -0.092 0.000 1.160 102 G CA 1.555 46.593 45.100 -0.103 0.000 0.767 102 G HN 0.602 nan 8.290 nan 0.000 0.571 103 S N 0.687 116.329 115.700 -0.098 0.000 2.381 103 S HA -0.271 4.273 4.470 0.124 0.000 0.230 103 S C 2.144 176.708 174.600 -0.060 0.000 1.052 103 S CA 2.223 60.375 58.200 -0.081 0.000 1.068 103 S CB -0.435 62.717 63.200 -0.080 0.000 0.918 103 S HN 0.535 nan 8.310 nan 0.000 0.448 104 K N 0.947 121.312 120.400 -0.058 0.000 1.973 104 K HA 0.069 4.464 4.320 0.124 0.000 0.210 104 K C 2.302 178.874 176.600 -0.046 0.000 1.045 104 K CA 1.608 57.867 56.287 -0.046 0.000 0.937 104 K CB -0.452 32.022 32.500 -0.043 0.000 0.721 104 K HN 0.475 nan 8.250 nan 0.000 0.438 105 L N 0.750 121.940 121.223 -0.055 0.000 2.131 105 L HA -0.161 4.253 4.340 0.124 0.000 0.210 105 L C 2.049 178.889 176.870 -0.050 0.000 1.092 105 L CA 1.335 56.142 54.840 -0.056 0.000 0.759 105 L CB -0.270 41.748 42.059 -0.069 0.000 0.903 105 L HN 0.305 nan 8.230 nan 0.000 0.435 106 E N -0.590 119.580 120.200 -0.050 0.000 2.385 106 E HA -0.091 4.333 4.350 0.124 0.000 0.194 106 E C 0.198 176.779 176.600 -0.032 0.000 1.013 106 E CA 0.071 56.447 56.400 -0.040 0.000 0.866 106 E CB 0.130 29.806 29.700 -0.039 0.000 0.832 106 E HN 0.364 nan 8.360 nan 0.000 0.500 107 N N 1.135 119.814 118.700 -0.034 0.000 2.758 107 N HA -0.168 4.646 4.740 0.124 0.000 0.248 107 N C -1.247 174.248 175.510 -0.024 0.000 1.076 107 N CA 0.808 53.842 53.050 -0.028 0.000 0.696 107 N CB -0.589 37.885 38.487 -0.023 0.000 0.979 107 N HN 0.041 nan 8.380 nan 0.000 0.550 108 K N -1.086 119.296 120.400 -0.030 0.000 2.378 108 K HA 0.685 5.079 4.320 0.124 0.000 0.244 108 K C 0.598 177.175 176.600 -0.038 0.000 1.039 108 K CA -0.535 55.735 56.287 -0.028 0.000 0.863 108 K CB 1.216 33.702 32.500 -0.024 0.000 1.326 108 K HN 0.122 nan 8.250 nan 0.000 0.460 109 G N 0.386 109.164 108.800 -0.036 0.000 2.572 109 G HA2 0.174 4.208 3.960 0.124 0.000 0.261 109 G HA3 0.174 4.208 3.960 0.124 0.000 0.261 109 G C -0.217 174.638 174.900 -0.076 0.000 1.197 109 G CA -0.445 44.627 45.100 -0.046 0.000 0.870 109 G HN 0.511 nan 8.290 nan 0.000 0.548 110 S N 0.125 115.771 115.700 -0.090 0.000 2.592 110 S HA 0.455 4.999 4.470 0.124 0.000 0.271 110 S C -0.361 174.128 174.600 -0.185 0.000 1.326 110 S CA -0.559 57.556 58.200 -0.141 0.000 1.024 110 S CB 1.714 64.838 63.200 -0.127 0.000 0.921 110 S HN 0.572 nan 8.310 nan 0.000 0.527 111 E N 0.732 120.740 120.200 -0.320 0.000 2.281 111 E HA 0.268 4.692 4.350 0.124 0.000 0.262 111 E C -0.477 175.848 176.600 -0.459 0.000 0.933 111 E CA -0.615 55.487 56.400 -0.498 0.000 0.809 111 E CB 1.443 30.479 29.700 -1.107 0.000 1.242 111 E HN 0.860 nan 8.360 nan 0.000 0.418 112 D N -0.753 119.459 120.400 -0.314 0.000 2.342 112 D HA 0.073 4.788 4.640 0.124 0.000 0.221 112 D C 0.233 176.601 176.300 0.114 0.000 1.101 112 D CA -0.148 53.815 54.000 -0.061 0.000 0.837 112 D CB -0.527 40.328 40.800 0.092 0.000 0.938 112 D HN 0.194 nan 8.370 nan 0.000 0.508 113 F N -1.625 118.383 119.950 0.096 0.000 2.594 113 F HA 0.732 5.334 4.527 0.125 0.000 0.335 113 F C -0.528 175.298 175.800 0.043 0.000 1.058 113 F CA -1.978 56.121 58.000 0.166 0.000 0.981 113 F CB 1.067 40.165 39.000 0.165 0.000 1.289 113 F HN -0.305 nan 8.300 nan 0.000 0.490 114 V N 2.044 122.192 119.914 0.391 0.000 2.328 114 V HA 0.271 4.465 4.120 0.124 0.000 0.278 114 V C -0.115 176.258 176.094 0.464 0.000 1.021 114 V CA -0.463 61.999 62.300 0.270 0.000 0.838 114 V CB 0.837 32.827 31.823 0.278 0.000 0.999 114 V HN 0.825 nan 8.190 nan 0.000 0.447 115 E N 3.402 123.839 120.200 0.396 0.000 2.602 115 E HA 0.226 4.650 4.350 0.124 0.000 0.255 115 E C 0.820 177.561 176.600 0.236 0.000 1.268 115 E CA -0.525 56.101 56.400 0.377 0.000 1.007 115 E CB 1.029 30.919 29.700 0.317 0.000 1.208 115 E HN 0.609 nan 8.360 nan 0.000 0.584 116 F N 0.678 120.484 119.950 -0.240 0.000 2.091 116 F HA -0.295 4.307 4.527 0.125 0.000 0.299 116 F C 2.151 177.824 175.800 -0.212 0.000 1.103 116 F CA 0.859 58.461 58.000 -0.664 0.000 1.228 116 F CB 0.035 38.540 39.000 -0.825 0.000 0.984 116 F HN 0.382 nan 8.300 nan 0.000 0.477 117 L N 1.258 122.372 121.223 -0.181 0.000 1.971 117 L HA -0.275 4.139 4.340 0.124 0.000 0.215 117 L C 2.028 178.802 176.870 -0.159 0.000 1.072 117 L CA 2.259 56.953 54.840 -0.244 0.000 0.758 117 L CB -1.049 40.921 42.059 -0.148 0.000 0.889 117 L HN 0.076 nan 8.230 nan 0.000 0.433 118 E N -0.675 119.489 120.200 -0.061 0.000 2.058 118 E HA -0.261 4.163 4.350 0.124 0.000 0.194 118 E C 1.940 178.543 176.600 0.005 0.000 0.997 118 E CA 1.855 58.225 56.400 -0.050 0.000 0.801 118 E CB -0.669 28.998 29.700 -0.055 0.000 0.746 118 E HN 0.578 nan 8.360 nan 0.000 0.450 119 F N 1.687 121.626 119.950 -0.018 0.000 2.091 119 F HA -0.271 4.332 4.527 0.126 0.000 0.299 119 F C 2.032 177.795 175.800 -0.061 0.000 1.103 119 F CA 1.770 59.783 58.000 0.022 0.000 1.228 119 F CB -0.066 39.060 39.000 0.210 0.000 0.984 119 F HN -0.134 nan 8.300 nan 0.000 0.477 120 R N 0.298 120.658 120.500 -0.234 0.000 2.091 120 R HA -0.183 4.231 4.340 0.124 0.000 0.238 120 R C 2.297 178.417 176.300 -0.299 0.000 1.136 120 R CA 2.036 57.920 56.100 -0.359 0.000 0.959 120 R CB -0.810 29.256 30.300 -0.390 0.000 0.856 120 R HN 0.402 nan 8.270 nan 0.000 0.437 121 L N -0.011 121.084 121.223 -0.214 0.000 2.093 121 L HA -0.133 4.281 4.340 0.124 0.000 0.208 121 L C 2.651 179.465 176.870 -0.094 0.000 1.085 121 L CA 1.001 55.758 54.840 -0.137 0.000 0.755 121 L CB -0.388 41.606 42.059 -0.109 0.000 0.904 121 L HN 0.227 nan 8.230 nan 0.000 0.435 122 M N -0.196 119.322 119.600 -0.136 0.000 2.080 122 M HA -0.258 4.297 4.480 0.124 0.000 0.260 122 M C 2.393 178.623 176.300 -0.117 0.000 1.068 122 M CA 1.950 57.191 55.300 -0.098 0.000 1.109 122 M CB -0.455 32.073 32.600 -0.121 0.000 1.342 122 M HN 0.267 nan 8.290 nan 0.000 0.405 123 L N -0.578 120.460 121.223 -0.308 0.000 1.989 123 L HA -0.309 4.105 4.340 0.124 0.000 0.211 123 L C 2.668 179.488 176.870 -0.083 0.000 1.071 123 L CA 1.501 56.183 54.840 -0.263 0.000 0.749 123 L CB -0.908 40.900 42.059 -0.419 0.000 0.890 123 L HN 0.454 nan 8.230 nan 0.000 0.431 124 C N -1.354 117.892 119.300 -0.090 0.000 2.401 124 C HA -0.256 4.278 4.460 0.124 0.000 0.276 124 C C 2.709 177.748 174.990 0.082 0.000 1.233 124 C CA 0.641 59.645 59.018 -0.024 0.000 1.753 124 C CB -1.047 26.643 27.740 -0.082 0.000 2.029 124 C HN 0.510 nan 8.230 nan 0.000 0.478 125 Y N 1.541 121.829 120.300 -0.021 0.000 2.128 125 Y HA -0.174 4.450 4.550 0.124 0.000 0.284 125 Y C 2.221 178.143 175.900 0.037 0.000 1.154 125 Y CA 1.685 59.803 58.100 0.030 0.000 1.149 125 Y CB -0.396 38.063 38.460 -0.002 0.000 0.976 125 Y HN 0.287 nan 8.280 nan 0.000 0.505 126 I N -1.267 119.369 120.570 0.110 0.000 2.226 126 I HA -0.322 3.923 4.170 0.124 0.000 0.245 126 I C 2.121 178.068 176.117 -0.283 0.000 1.100 126 I CA 1.570 62.743 61.300 -0.213 0.000 1.374 126 I CB -0.644 37.156 38.000 -0.333 0.000 1.057 126 I HN 0.248 nan 8.210 nan 0.000 0.413 127 Y N 2.087 122.309 120.300 -0.130 0.000 2.128 127 Y HA -0.341 4.281 4.550 0.121 0.000 0.284 127 Y C 2.228 178.201 175.900 0.121 0.000 1.154 127 Y CA 1.980 60.127 58.100 0.078 0.000 1.149 127 Y CB -0.306 38.203 38.460 0.082 0.000 0.976 127 Y HN 0.207 nan 8.280 nan 0.000 0.505 128 D N -0.538 120.037 120.400 0.291 0.000 2.097 128 D HA -0.208 4.506 4.640 0.124 0.000 0.197 128 D C 2.059 178.366 176.300 0.013 0.000 0.984 128 D CA 1.441 55.612 54.000 0.285 0.000 0.826 128 D CB -0.877 40.054 40.800 0.219 0.000 0.973 128 D HN 0.395 nan 8.370 nan 0.000 0.460 129 F N 0.596 120.398 119.950 -0.247 0.000 2.134 129 F HA -0.205 4.398 4.527 0.128 0.000 0.299 129 F C 2.029 177.780 175.800 -0.081 0.000 1.097 129 F CA 1.135 59.011 58.000 -0.207 0.000 1.264 129 F CB -0.086 38.817 39.000 -0.161 0.000 1.001 129 F HN -0.167 nan 8.300 nan 0.000 0.479 130 F N 0.627 120.441 119.950 -0.226 0.000 2.163 130 F HA -0.079 4.521 4.527 0.121 0.000 0.297 130 F C 2.544 177.702 175.800 -1.070 0.000 1.094 130 F CA 1.291 58.873 58.000 -0.698 0.000 1.290 130 F CB -1.413 36.947 39.000 -1.067 0.000 1.017 130 F HN 0.079 nan 8.300 nan 0.000 0.483 131 E N 0.361 119.955 120.200 -1.011 0.000 2.118 131 E HA -0.203 4.221 4.350 0.124 0.000 0.195 131 E C 2.272 178.374 176.600 -0.830 0.000 0.992 131 E CA 0.984 56.770 56.400 -1.023 0.000 0.804 131 E CB -0.186 29.367 29.700 -0.245 0.000 0.741 131 E HN 0.339 nan 8.360 nan 0.000 0.458 132 L N -0.055 120.649 121.223 -0.866 0.000 2.156 132 L HA -0.124 4.290 4.340 0.124 0.000 0.208 132 L C 2.522 178.506 176.870 -1.476 0.000 1.095 132 L CA 1.135 55.149 54.840 -1.375 0.000 0.770 132 L CB -0.245 40.984 42.059 -1.384 0.000 0.914 132 L HN 0.160 nan 8.230 nan 0.000 0.439 133 T N -0.697 113.357 114.554 -0.834 0.000 2.746 133 T HA -0.152 4.272 4.350 0.124 0.000 0.267 133 T C 2.000 176.446 174.700 -0.423 0.000 1.039 133 T CA 1.287 63.094 62.100 -0.487 0.000 1.142 133 T CB -0.150 68.751 68.868 0.055 0.000 0.866 133 T HN 0.046 nan 8.240 nan 0.000 0.444 134 V N 1.868 121.526 119.914 -0.427 0.000 2.343 134 V HA -0.188 4.006 4.120 0.124 0.000 0.247 134 V C 2.450 178.340 176.094 -0.339 0.000 1.051 134 V CA 1.786 63.883 62.300 -0.338 0.000 1.036 134 V CB -0.627 30.910 31.823 -0.477 0.000 0.654 134 V HN 0.503 nan 8.190 nan 0.000 0.451 135 M N -0.535 118.749 119.600 -0.527 0.000 2.080 135 M HA -0.217 4.337 4.480 0.124 0.000 0.260 135 M C 2.066 178.164 176.300 -0.337 0.000 1.068 135 M CA 2.270 57.282 55.300 -0.480 0.000 1.109 135 M CB -0.252 31.907 32.600 -0.735 0.000 1.342 135 M HN 0.333 nan 8.290 nan 0.000 0.405 136 F N 0.886 120.552 119.950 -0.473 0.000 2.293 136 F HA -0.139 4.457 4.527 0.115 0.000 0.300 136 F C 2.108 177.797 175.800 -0.185 0.000 1.086 136 F CA 0.753 58.439 58.000 -0.523 0.000 1.375 136 F CB -1.328 36.925 39.000 -1.246 0.000 1.045 136 F HN 0.244 nan 8.300 nan 0.000 0.516 137 D N 0.339 120.774 120.400 0.059 0.000 2.178 137 D HA -0.142 4.572 4.640 0.124 0.000 0.201 137 D C 1.945 178.313 176.300 0.112 0.000 0.980 137 D CA 1.012 55.123 54.000 0.185 0.000 0.842 137 D CB -0.182 40.665 40.800 0.078 0.000 0.948 137 D HN 0.418 nan 8.370 nan 0.000 0.472 138 E N -0.181 120.045 120.200 0.043 0.000 2.274 138 E HA -0.063 4.361 4.350 0.124 0.000 0.194 138 E C 2.047 178.683 176.600 0.060 0.000 0.996 138 E CA 0.465 56.885 56.400 0.033 0.000 0.840 138 E CB 0.158 29.855 29.700 -0.005 0.000 0.772 138 E HN 0.487 nan 8.360 nan 0.000 0.491 139 I N -1.673 118.955 120.570 0.096 0.000 3.939 139 I HA 0.136 4.380 4.170 0.124 0.000 0.313 139 I C 0.679 176.883 176.117 0.144 0.000 1.274 139 I CA -0.387 60.978 61.300 0.108 0.000 1.301 139 I CB 0.252 38.316 38.000 0.105 0.000 1.105 139 I HN -0.260 nan 8.210 nan 0.000 0.427 140 D N 2.531 123.061 120.400 0.217 0.000 2.348 140 D HA 0.270 4.984 4.640 0.124 0.000 0.259 140 D C 1.362 177.732 176.300 0.118 0.000 1.296 140 D CA 0.453 54.588 54.000 0.225 0.000 0.931 140 D CB 1.501 42.538 40.800 0.395 0.000 1.067 140 D HN 0.333 nan 8.370 nan 0.000 0.503 141 A N 3.135 126.005 122.820 0.083 0.000 1.930 141 A HA -0.121 4.273 4.320 0.124 0.000 0.217 141 A C 2.107 179.709 177.584 0.029 0.000 1.175 141 A CA 1.470 53.536 52.037 0.049 0.000 0.627 141 A CB -0.459 18.564 19.000 0.038 0.000 0.815 141 A HN 0.605 nan 8.150 nan 0.000 0.443 142 S N -1.585 114.128 115.700 0.022 0.000 2.489 142 S HA 0.317 4.861 4.470 0.124 0.000 0.228 142 S C 1.498 176.088 174.600 -0.018 0.000 0.995 142 S CA 0.955 59.155 58.200 -0.001 0.000 0.934 142 S CB -0.554 62.642 63.200 -0.008 0.000 0.771 142 S HN 1.873 nan 8.310 nan 0.000 0.522 143 G N 1.912 110.701 108.800 -0.017 0.000 2.179 143 G HA2 -0.314 3.720 3.960 0.124 0.000 0.257 143 G HA3 -0.314 3.720 3.960 0.124 0.000 0.257 143 G C 0.183 175.020 174.900 -0.104 0.000 1.010 143 G CA 0.440 45.514 45.100 -0.044 0.000 0.736 143 G HN 0.692 nan 8.290 nan 0.000 0.513 144 N N -0.105 118.516 118.700 -0.132 0.000 2.235 144 N HA 0.411 5.225 4.740 0.124 0.000 0.209 144 N C 1.243 176.557 175.510 -0.327 0.000 1.122 144 N CA 0.113 53.060 53.050 -0.171 0.000 0.845 144 N CB -0.013 38.410 38.487 -0.106 0.000 1.004 144 N HN 0.503 nan 8.380 nan 0.000 0.499 145 M N 0.248 119.479 119.600 -0.614 0.000 2.393 145 M HA -0.236 4.318 4.480 0.124 0.000 0.201 145 M C -1.145 174.618 176.300 -0.896 0.000 0.403 145 M CA 0.835 55.242 55.300 -1.489 0.000 0.471 145 M CB -1.803 30.149 32.600 -1.080 0.000 1.669 145 M HN 0.208 nan 8.290 nan 0.000 0.864 146 L N -0.222 120.790 121.223 -0.351 0.000 2.333 146 L HA 0.929 5.344 4.340 0.124 0.000 0.263 146 L C -0.016 176.969 176.870 0.191 0.000 1.014 146 L CA -1.311 53.533 54.840 0.007 0.000 0.820 146 L CB 2.448 44.493 42.059 -0.023 0.000 1.352 146 L HN 0.067 nan 8.230 nan 0.000 0.421 147 V N -1.787 118.264 119.914 0.228 0.000 2.531 147 V HA 0.510 4.704 4.120 0.124 0.000 0.301 147 V C -0.722 175.510 176.094 0.230 0.000 1.034 147 V CA -0.795 61.645 62.300 0.233 0.000 0.865 147 V CB 1.472 33.443 31.823 0.246 0.000 0.995 147 V HN 0.790 nan 8.190 nan 0.000 0.424 148 D N 2.201 122.706 120.400 0.175 0.000 2.384 148 D HA 0.103 4.817 4.640 0.124 0.000 0.244 148 D C 0.945 177.258 176.300 0.022 0.000 1.251 148 D CA 0.098 54.189 54.000 0.152 0.000 0.961 148 D CB 0.826 41.658 40.800 0.054 0.000 1.116 148 D HN 0.714 nan 8.370 nan 0.000 0.484 149 E N -0.511 119.455 120.200 -0.389 0.000 2.070 149 E HA -0.271 4.153 4.350 0.124 0.000 0.197 149 E C 1.669 178.055 176.600 -0.356 0.000 1.004 149 E CA 1.435 57.256 56.400 -0.965 0.000 0.805 149 E CB 0.082 29.222 29.700 -0.932 0.000 0.744 149 E HN 0.558 nan 8.360 nan 0.000 0.451 150 E N -0.019 120.071 120.200 -0.183 0.000 2.051 150 E HA -0.207 4.217 4.350 0.124 0.000 0.192 150 E C 2.086 178.680 176.600 -0.011 0.000 0.991 150 E CA 1.303 57.653 56.400 -0.083 0.000 0.799 150 E CB 0.001 29.668 29.700 -0.055 0.000 0.748 150 E HN 0.321 nan 8.360 nan 0.000 0.449 151 E N 0.232 120.448 120.200 0.028 0.000 2.047 151 E HA -0.182 4.242 4.350 0.124 0.000 0.191 151 E C 1.832 178.502 176.600 0.116 0.000 0.987 151 E CA 0.754 57.201 56.400 0.077 0.000 0.799 151 E CB -0.242 29.523 29.700 0.108 0.000 0.752 151 E HN 0.160 nan 8.360 nan 0.000 0.449 152 F N 2.301 122.231 119.950 -0.033 0.000 2.063 152 F HA -0.334 4.255 4.527 0.103 0.000 0.298 152 F C 1.958 177.755 175.800 -0.005 0.000 1.105 152 F CA 1.671 59.636 58.000 -0.057 0.000 1.215 152 F CB 0.111 39.036 39.000 -0.125 0.000 0.972 152 F HN -0.155 nan 8.300 nan 0.000 0.483 153 K N 0.251 120.725 120.400 0.123 0.000 2.211 153 K HA -0.087 4.307 4.320 0.124 0.000 0.203 153 K C 2.088 178.693 176.600 0.008 0.000 1.050 153 K CA 1.168 57.486 56.287 0.052 0.000 0.945 153 K CB -0.496 32.019 32.500 0.026 0.000 0.732 153 K HN 0.400 nan 8.250 nan 0.000 0.451 154 R N 0.087 120.596 120.500 0.015 0.000 2.193 154 R HA 0.089 4.503 4.340 0.124 0.000 0.213 154 R C 2.040 178.347 176.300 0.012 0.000 1.055 154 R CA 0.768 56.877 56.100 0.015 0.000 0.995 154 R CB -0.059 30.255 30.300 0.025 0.000 0.893 154 R HN 0.107 nan 8.270 nan 0.000 0.459 155 A N 0.600 123.425 122.820 0.007 0.000 2.016 155 A HA -0.022 4.372 4.320 0.124 0.000 0.217 155 A C 2.204 179.774 177.584 -0.023 0.000 1.162 155 A CA 0.573 52.616 52.037 0.011 0.000 0.662 155 A CB -0.163 18.883 19.000 0.078 0.000 0.812 155 A HN 0.054 nan 8.150 nan 0.000 0.450 156 V N 1.411 121.296 119.914 -0.048 0.000 2.252 156 V HA -0.187 4.008 4.120 0.124 0.000 0.249 156 V C -0.095 176.014 176.094 0.025 0.000 1.056 156 V CA 2.684 64.968 62.300 -0.027 0.000 1.022 156 V CB -1.361 30.439 31.823 -0.038 0.000 0.641 156 V HN 0.463 nan 8.190 nan 0.000 0.445 157 P HA -0.159 nan 4.420 nan 0.000 0.220 157 P C 1.338 178.665 177.300 0.045 0.000 1.148 157 P CA 1.436 64.560 63.100 0.039 0.000 0.803 157 P CB -0.063 31.655 31.700 0.030 0.000 0.782 158 K N -0.953 119.461 120.400 0.023 0.000 2.155 158 K HA -0.038 4.356 4.320 0.124 0.000 0.203 158 K C 2.010 178.636 176.600 0.043 0.000 1.052 158 K CA 0.636 56.933 56.287 0.016 0.000 0.948 158 K CB -0.466 32.012 32.500 -0.038 0.000 0.728 158 K HN 0.038 nan 8.250 nan 0.000 0.448 159 L N 1.627 122.867 121.223 0.028 0.000 2.109 159 L HA -0.092 4.322 4.340 0.124 0.000 0.207 159 L C 2.243 179.250 176.870 0.228 0.000 1.086 159 L CA 1.652 56.546 54.840 0.090 0.000 0.760 159 L CB -0.666 41.444 42.059 0.085 0.000 0.910 159 L HN 0.229 nan 8.230 nan 0.000 0.437 160 E N -0.640 119.659 120.200 0.165 0.000 2.106 160 E HA -0.192 4.233 4.350 0.124 0.000 0.192 160 E C 2.114 178.794 176.600 0.134 0.000 0.984 160 E CA 1.065 57.557 56.400 0.153 0.000 0.806 160 E CB 0.155 29.922 29.700 0.113 0.000 0.750 160 E HN 0.435 nan 8.360 nan 0.000 0.458 161 A N 0.365 123.263 122.820 0.129 0.000 1.929 161 A HA -0.160 4.234 4.320 0.124 0.000 0.216 161 A C 1.800 179.470 177.584 0.143 0.000 1.176 161 A CA 1.087 53.189 52.037 0.108 0.000 0.628 161 A CB -1.014 18.041 19.000 0.092 0.000 0.816 161 A HN 0.659 nan 8.150 nan 0.000 0.444 162 W N -0.088 121.194 121.300 -0.030 0.000 2.678 162 W HA 0.259 4.982 4.660 0.105 0.000 0.256 162 W C 1.188 177.677 176.519 -0.050 0.000 1.280 162 W CA 1.321 58.637 57.345 -0.048 0.000 1.345 162 W CB 0.244 29.652 29.460 -0.087 0.000 1.118 162 W HN 0.605 nan 8.180 nan 0.000 0.629 163 G N 0.016 108.883 108.800 0.111 0.000 2.145 163 G HA2 0.109 4.143 3.960 0.124 0.000 0.145 163 G HA3 0.109 4.143 3.960 0.124 0.000 0.145 163 G C -0.255 174.678 174.900 0.056 0.000 1.017 163 G CA -0.410 44.648 45.100 -0.072 0.000 0.682 163 G HN 0.909 nan 8.290 nan 0.000 0.504 164 A N 0.495 123.479 122.820 0.273 0.000 2.815 164 A HA 0.701 5.095 4.320 0.124 0.000 0.318 164 A C 0.130 177.912 177.584 0.330 0.000 1.186 164 A CA -0.187 51.978 52.037 0.213 0.000 0.754 164 A CB 0.514 19.614 19.000 0.166 0.000 1.151 164 A HN 0.389 nan 8.150 nan 0.000 0.452 165 K N 1.285 121.841 120.400 0.261 0.000 2.451 165 K HA 0.305 4.699 4.320 0.124 0.000 0.280 165 K C -0.503 176.348 176.600 0.418 0.000 1.020 165 K CA 0.201 56.654 56.287 0.276 0.000 1.008 165 K CB 0.450 33.058 32.500 0.179 0.000 0.917 165 K HN 0.370 nan 8.250 nan 0.000 0.478 166 V N 5.005 125.106 119.914 0.313 0.000 2.304 166 V HA 0.032 4.226 4.120 0.124 0.000 0.269 166 V C 0.989 177.171 176.094 0.146 0.000 1.036 166 V CA -0.363 62.062 62.300 0.209 0.000 0.840 166 V CB 0.800 32.670 31.823 0.078 0.000 1.036 166 V HN 0.873 nan 8.190 nan 0.000 0.466 167 E N 3.367 123.655 120.200 0.146 0.000 2.152 167 E HA -0.139 4.285 4.350 0.124 0.000 0.192 167 E C 0.719 177.364 176.600 0.074 0.000 0.983 167 E CA 1.216 57.678 56.400 0.104 0.000 0.818 167 E CB 0.219 29.981 29.700 0.105 0.000 0.758 167 E HN 0.672 nan 8.360 nan 0.000 0.467 168 D N -0.759 119.680 120.400 0.065 0.000 2.400 168 D HA 0.190 4.904 4.640 0.124 0.000 0.272 168 D C -2.131 174.199 176.300 0.049 0.000 1.220 168 D CA -2.206 51.821 54.000 0.045 0.000 0.897 168 D CB 1.241 42.059 40.800 0.030 0.000 1.134 168 D HN -0.093 nan 8.370 nan 0.000 0.507 169 P HA -0.118 nan 4.420 nan 0.000 0.215 169 P C 1.218 178.589 177.300 0.118 0.000 1.153 169 P CA 1.324 64.532 63.100 0.179 0.000 0.853 169 P CB 0.346 32.147 31.700 0.169 0.000 0.788 170 A N -0.068 122.768 122.820 0.028 0.000 1.902 170 A HA -0.130 4.264 4.320 0.124 0.000 0.217 170 A C 2.347 179.910 177.584 -0.035 0.000 1.181 170 A CA 2.234 54.252 52.037 -0.031 0.000 0.623 170 A CB -1.612 17.364 19.000 -0.040 0.000 0.818 170 A HN 0.200 nan 8.150 nan 0.000 0.443 171 A N -0.584 122.218 122.820 -0.029 0.000 1.877 171 A HA -0.056 4.338 4.320 0.124 0.000 0.216 171 A C 2.128 179.652 177.584 -0.100 0.000 1.186 171 A CA 1.772 53.781 52.037 -0.048 0.000 0.620 171 A CB -0.671 18.315 19.000 -0.024 0.000 0.822 171 A HN 0.643 nan 8.150 nan 0.000 0.443 172 L N -1.521 119.635 121.223 -0.112 0.000 2.083 172 L HA -0.106 4.308 4.340 0.124 0.000 0.209 172 L C 2.184 178.822 176.870 -0.387 0.000 1.083 172 L CA 2.125 56.838 54.840 -0.212 0.000 0.752 172 L CB -0.819 41.128 42.059 -0.186 0.000 0.899 172 L HN 0.455 nan 8.230 nan 0.000 0.433 173 F N 0.246 119.763 119.950 -0.721 0.000 2.134 173 F HA -0.229 4.364 4.527 0.112 0.000 0.299 173 F C 2.298 177.738 175.800 -0.600 0.000 1.097 173 F CA 1.827 59.151 58.000 -1.127 0.000 1.264 173 F CB -0.158 38.114 39.000 -1.213 0.000 1.001 173 F HN 0.032 nan 8.300 nan 0.000 0.479 174 K N -0.095 120.141 120.400 -0.273 0.000 2.057 174 K HA -0.209 4.185 4.320 0.124 0.000 0.206 174 K C 2.073 178.512 176.600 -0.268 0.000 1.050 174 K CA 1.605 57.754 56.287 -0.229 0.000 0.935 174 K CB -0.363 32.084 32.500 -0.087 0.000 0.715 174 K HN 0.385 nan 8.250 nan 0.000 0.439 175 E N 1.203 121.264 120.200 -0.232 0.000 2.106 175 E HA -0.130 4.294 4.350 0.124 0.000 0.192 175 E C 1.775 178.252 176.600 -0.205 0.000 0.984 175 E CA 0.757 57.053 56.400 -0.173 0.000 0.806 175 E CB 0.114 29.741 29.700 -0.122 0.000 0.750 175 E HN 0.199 nan 8.360 nan 0.000 0.458 176 L N 0.626 121.662 121.223 -0.313 0.000 2.446 176 L HA 0.019 4.433 4.340 0.124 0.000 0.219 176 L C 0.918 177.586 176.870 -0.336 0.000 1.116 176 L CA 0.019 54.697 54.840 -0.271 0.000 0.844 176 L CB 0.105 41.993 42.059 -0.286 0.000 0.970 176 L HN 0.084 nan 8.230 nan 0.000 0.457 177 D N 0.915 121.019 120.400 -0.493 0.000 2.551 177 D HA -0.004 4.710 4.640 0.124 0.000 0.223 177 D C 1.146 177.287 176.300 -0.266 0.000 1.144 177 D CA 0.058 53.773 54.000 -0.475 0.000 1.025 177 D CB 0.572 40.947 40.800 -0.708 0.000 1.085 177 D HN -0.059 nan 8.370 nan 0.000 0.506 178 K N 1.639 121.935 120.400 -0.175 0.000 2.147 178 K HA -0.072 4.323 4.320 0.124 0.000 0.205 178 K C 0.708 177.255 176.600 -0.088 0.000 1.049 178 K CA 0.765 56.989 56.287 -0.106 0.000 0.936 178 K CB 0.146 32.610 32.500 -0.060 0.000 0.722 178 K HN 0.414 nan 8.250 nan 0.000 0.446 179 N N -0.366 118.280 118.700 -0.090 0.000 2.187 179 N HA 0.050 4.864 4.740 0.124 0.000 0.212 179 N C 0.203 175.671 175.510 -0.070 0.000 1.152 179 N CA 0.573 53.584 53.050 -0.065 0.000 0.872 179 N CB 1.235 39.693 38.487 -0.048 0.000 1.025 179 N HN 0.272 nan 8.380 nan 0.000 0.514 180 G N 1.821 110.562 108.800 -0.099 0.000 2.298 180 G HA2 -0.283 3.751 3.960 0.124 0.000 0.287 180 G HA3 -0.283 3.751 3.960 0.124 0.000 0.287 180 G C 0.794 175.656 174.900 -0.063 0.000 1.075 180 G CA 0.925 45.973 45.100 -0.086 0.000 0.960 180 G HN 0.407 nan 8.290 nan 0.000 0.502 181 T N -3.185 111.323 114.554 -0.077 0.000 3.040 181 T HA 0.454 4.879 4.350 0.124 0.000 0.250 181 T C 2.212 176.900 174.700 -0.021 0.000 1.058 181 T CA 1.352 63.424 62.100 -0.046 0.000 0.988 181 T CB 0.528 69.367 68.868 -0.049 0.000 0.993 181 T HN 2.198 nan 8.240 nan 0.000 0.519 182 G N 0.578 109.368 108.800 -0.017 0.000 2.143 182 G HA2 -0.204 3.830 3.960 0.124 0.000 0.249 182 G HA3 -0.204 3.830 3.960 0.124 0.000 0.249 182 G C 0.081 175.098 174.900 0.194 0.000 0.981 182 G CA 0.141 45.310 45.100 0.116 0.000 0.665 182 G HN 0.821 nan 8.290 nan 0.000 0.528 183 S N -1.655 114.048 115.700 0.005 0.000 2.632 183 S HA 0.773 5.318 4.470 0.124 0.000 0.289 183 S C -0.239 174.211 174.600 -0.250 0.000 1.115 183 S CA -0.553 57.655 58.200 0.013 0.000 0.889 183 S CB 2.902 66.117 63.200 0.025 0.000 1.116 183 S HN 0.740 nan 8.310 nan 0.000 0.486 184 V N 2.262 122.042 119.914 -0.224 0.000 2.513 184 V HA 0.504 4.698 4.120 0.124 0.000 0.299 184 V C 0.575 176.650 176.094 -0.032 0.000 1.035 184 V CA -0.842 61.286 62.300 -0.287 0.000 0.889 184 V CB 1.659 33.193 31.823 -0.483 0.000 0.988 184 V HN 1.077 nan 8.190 nan 0.000 0.440 185 T N 1.188 115.752 114.554 0.016 0.000 2.918 185 T HA 0.197 4.621 4.350 0.124 0.000 0.302 185 T C 1.027 175.926 174.700 0.332 0.000 1.045 185 T CA -0.094 62.092 62.100 0.143 0.000 1.114 185 T CB 0.315 69.255 68.868 0.121 0.000 0.965 185 T HN 0.279 nan 8.240 nan 0.000 0.540 186 F N 1.136 121.145 119.950 0.099 0.000 2.120 186 F HA -0.082 4.521 4.527 0.128 0.000 0.300 186 F C 2.176 178.081 175.800 0.175 0.000 1.095 186 F CA 1.292 59.381 58.000 0.148 0.000 1.249 186 F CB -1.001 38.107 39.000 0.179 0.000 0.995 186 F HN 0.611 nan 8.300 nan 0.000 0.480 187 D N -0.131 120.539 120.400 0.451 0.000 2.117 187 D HA -0.141 4.573 4.640 0.124 0.000 0.197 187 D C 2.271 178.806 176.300 0.392 0.000 0.987 187 D CA 1.139 55.438 54.000 0.498 0.000 0.829 187 D CB -0.202 40.858 40.800 0.433 0.000 0.961 187 D HN 0.282 nan 8.370 nan 0.000 0.460 188 E N -0.364 120.015 120.200 0.298 0.000 2.107 188 E HA -0.111 4.313 4.350 0.124 0.000 0.191 188 E C 2.023 178.839 176.600 0.360 0.000 0.982 188 E CA 0.210 56.772 56.400 0.270 0.000 0.809 188 E CB -0.256 29.527 29.700 0.139 0.000 0.756 188 E HN 0.242 nan 8.360 nan 0.000 0.459 189 F N 1.759 121.768 119.950 0.099 0.000 2.084 189 F HA -0.062 4.526 4.527 0.102 0.000 0.296 189 F C 2.313 178.216 175.800 0.171 0.000 1.111 189 F CA 1.124 59.157 58.000 0.055 0.000 1.224 189 F CB -0.887 37.908 39.000 -0.343 0.000 0.991 189 F HN -0.067 nan 8.300 nan 0.000 0.471 190 A N -0.052 122.863 122.820 0.158 0.000 1.969 190 A HA 0.019 4.413 4.320 0.124 0.000 0.218 190 A C 2.431 179.920 177.584 -0.158 0.000 1.169 190 A CA 1.702 53.574 52.037 -0.276 0.000 0.635 190 A CB -1.290 17.060 19.000 -1.083 0.000 0.810 190 A HN 0.397 nan 8.150 nan 0.000 0.445 191 A N -1.275 121.683 122.820 0.231 0.000 1.898 191 A HA -0.112 4.282 4.320 0.124 0.000 0.216 191 A C 1.948 179.742 177.584 0.350 0.000 1.181 191 A CA 1.500 53.818 52.037 0.469 0.000 0.620 191 A CB -0.909 18.410 19.000 0.532 0.000 0.819 191 A HN 0.864 nan 8.150 nan 0.000 0.442 192 W N 0.849 122.281 121.300 0.221 0.000 2.317 192 W HA -0.212 4.492 4.660 0.072 0.000 0.318 192 W C 2.390 179.012 176.519 0.171 0.000 1.227 192 W CA 2.647 60.115 57.345 0.204 0.000 1.269 192 W CB -0.402 29.205 29.460 0.244 0.000 1.155 192 W HN 0.326 nan 8.180 nan 0.000 0.484 193 A N -0.315 122.471 122.820 -0.057 0.000 1.897 193 A HA -0.121 4.273 4.320 0.124 0.000 0.215 193 A C 2.018 179.509 177.584 -0.155 0.000 1.181 193 A CA 1.983 53.794 52.037 -0.375 0.000 0.620 193 A CB -1.177 17.722 19.000 -0.168 0.000 0.821 193 A HN 0.281 nan 8.150 nan 0.000 0.443 194 S N 0.305 115.944 115.700 -0.101 0.000 2.382 194 S HA -0.055 4.489 4.470 0.124 0.000 0.228 194 S C 2.222 176.793 174.600 -0.048 0.000 1.027 194 S CA 1.148 59.288 58.200 -0.100 0.000 0.991 194 S CB -0.412 62.498 63.200 -0.485 0.000 0.823 194 S HN 0.778 nan 8.310 nan 0.000 0.469 195 A N 1.195 124.021 122.820 0.010 0.000 1.930 195 A HA 0.002 4.397 4.320 0.124 0.000 0.217 195 A C 2.329 179.873 177.584 -0.067 0.000 1.175 195 A CA 1.266 53.346 52.037 0.072 0.000 0.627 195 A CB -0.804 18.250 19.000 0.089 0.000 0.815 195 A HN 0.338 nan 8.150 nan 0.000 0.443 196 V N 0.339 120.112 119.914 -0.235 0.000 2.261 196 V HA -0.259 3.935 4.120 0.124 0.000 0.246 196 V C 2.583 178.586 176.094 -0.153 0.000 1.047 196 V CA 2.504 64.655 62.300 -0.249 0.000 1.015 196 V CB -0.650 30.887 31.823 -0.477 0.000 0.642 196 V HN 0.643 nan 8.190 nan 0.000 0.446 197 K N 0.202 120.530 120.400 -0.120 0.000 2.057 197 K HA -0.170 4.224 4.320 0.124 0.000 0.207 197 K C 1.927 178.437 176.600 -0.149 0.000 1.049 197 K CA 1.569 57.742 56.287 -0.191 0.000 0.931 197 K CB -0.702 31.615 32.500 -0.306 0.000 0.714 197 K HN 0.276 nan 8.250 nan 0.000 0.440 198 L N 1.657 122.838 121.223 -0.070 0.000 1.971 198 L HA -0.239 4.175 4.340 0.124 0.000 0.215 198 L C 2.167 179.006 176.870 -0.052 0.000 1.072 198 L CA 2.518 57.339 54.840 -0.031 0.000 0.758 198 L CB -0.859 41.250 42.059 0.083 0.000 0.889 198 L HN 0.498 nan 8.230 nan 0.000 0.433 199 D N -0.972 119.402 120.400 -0.043 0.000 2.144 199 D HA -0.215 4.499 4.640 0.124 0.000 0.199 199 D C 1.922 178.181 176.300 -0.068 0.000 0.984 199 D CA 1.252 55.223 54.000 -0.048 0.000 0.834 199 D CB 0.253 41.031 40.800 -0.036 0.000 0.955 199 D HN 0.486 nan 8.370 nan 0.000 0.465 200 A N 1.212 123.979 122.820 -0.088 0.000 1.851 200 A HA -0.218 4.176 4.320 0.124 0.000 0.216 200 A C 2.043 179.560 177.584 -0.111 0.000 1.195 200 A CA 2.055 54.032 52.037 -0.102 0.000 0.622 200 A CB -0.658 18.262 19.000 -0.133 0.000 0.831 200 A HN 0.195 nan 8.150 nan 0.000 0.444 201 D N -1.099 119.221 120.400 -0.133 0.000 2.117 201 D HA 0.231 4.946 4.640 0.124 0.000 0.198 201 D C 1.558 177.787 176.300 -0.118 0.000 0.982 201 D CA 1.531 55.446 54.000 -0.141 0.000 0.828 201 D CB -0.538 40.161 40.800 -0.169 0.000 0.967 201 D HN 0.711 nan 8.370 nan 0.000 0.464 202 G N 0.702 109.440 108.800 -0.103 0.000 2.512 202 G HA2 -0.276 3.758 3.960 0.124 0.000 0.254 202 G HA3 -0.276 3.758 3.960 0.124 0.000 0.254 202 G C -0.374 174.458 174.900 -0.113 0.000 1.199 202 G CA 0.046 45.089 45.100 -0.097 0.000 0.941 202 G HN 0.297 nan 8.290 nan 0.000 0.569 203 D N 2.290 122.620 120.400 -0.118 0.000 2.325 203 D HA 0.431 5.145 4.640 0.124 0.000 0.251 203 D C -0.244 175.969 176.300 -0.145 0.000 1.196 203 D CA -1.409 52.505 54.000 -0.143 0.000 0.866 203 D CB 1.304 42.018 40.800 -0.144 0.000 1.101 203 D HN 0.133 nan 8.370 nan 0.000 0.476 204 P HA -0.018 nan 4.420 nan 0.000 0.233 204 P C 0.326 177.544 177.300 -0.136 0.000 1.167 204 P CA 0.290 63.300 63.100 -0.150 0.000 0.770 204 P CB 0.640 32.241 31.700 -0.165 0.000 0.837 205 D N -0.224 120.083 120.400 -0.155 0.000 2.317 205 D HA -0.059 4.655 4.640 0.124 0.000 0.211 205 D C 0.749 176.988 176.300 -0.101 0.000 0.966 205 D CA 0.719 54.641 54.000 -0.130 0.000 0.876 205 D CB -0.964 39.732 40.800 -0.173 0.000 0.927 205 D HN 0.072 nan 8.370 nan 0.000 0.519 206 N N 0.575 119.212 118.700 -0.104 0.000 2.971 206 N HA 0.071 4.885 4.740 0.124 0.000 0.294 206 N C -1.144 174.322 175.510 -0.073 0.000 1.210 206 N CA -0.088 52.912 53.050 -0.083 0.000 1.157 206 N CB 0.147 38.584 38.487 -0.084 0.000 1.450 206 N HN -0.168 nan 8.380 nan 0.000 0.527 207 V N 2.657 122.533 119.914 -0.064 0.000 2.555 207 V HA 0.611 4.806 4.120 0.124 0.000 0.302 207 V C -1.691 174.376 176.094 -0.046 0.000 1.038 207 V CA -1.617 60.648 62.300 -0.058 0.000 0.887 207 V CB 0.759 32.546 31.823 -0.059 0.000 0.991 207 V HN 0.461 nan 8.190 nan 0.000 0.434 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 208 P CB 0.000 31.676 31.700 -0.040 0.000 0.726