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 2qj4_1_B DATA FIRST_RESID 39 DATA SEQUENCE TLHEFKKSAK TTLTKEDPLL KIKTKKVNSA DEcANRcIRN RGFTFTcKAF DATA SEQUENCE VFDKSRKRcY WYPFNSMSSG VKKGFGHEFD LYENKDYIRN cIIGKGGSYK DATA SEQUENCE GTVSITKSGI KcQPWNSMIP HEHSFLPSSY RGKDLQENYc RNPRGEEGGP DATA SEQUENCE WcFTSNPEVR YEVcDIPQcS EV 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 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.796 174.700 0.160 0.000 1.109 39 T CA 0.000 62.248 62.100 0.247 0.000 1.349 39 T CB 0.000 68.956 68.868 0.146 0.000 0.612 40 L N 2.374 123.719 121.223 0.204 0.000 2.554 40 L HA 0.210 4.550 4.340 -0.000 0.000 0.226 40 L C 2.389 179.428 176.870 0.282 0.000 1.137 40 L CA 1.023 55.959 54.840 0.160 0.000 0.863 40 L CB -0.210 41.881 42.059 0.054 0.000 0.985 40 L HN 0.555 nan 8.230 nan 0.000 0.451 41 H N -0.817 118.381 119.070 0.213 0.000 2.502 41 H HA -0.025 4.530 4.556 -0.000 0.000 0.283 41 H C 0.741 176.197 175.328 0.213 0.000 1.015 41 H CA 0.488 56.652 56.048 0.194 0.000 1.298 41 H CB -0.155 29.686 29.762 0.131 0.000 1.411 41 H HN 0.435 nan 8.280 nan 0.000 0.556 42 E N 0.217 120.230 120.200 -0.311 0.000 2.365 42 E HA 0.168 4.518 4.350 -0.000 0.000 0.188 42 E C -0.870 175.673 176.600 -0.095 0.000 1.102 42 E CA -0.156 56.113 56.400 -0.219 0.000 0.927 42 E CB 0.026 29.521 29.700 -0.342 0.000 1.073 42 E HN 0.253 nan 8.360 nan 0.000 0.467 43 F N 0.278 120.250 119.950 0.038 0.000 2.675 43 F HA 0.331 4.858 4.527 -0.001 0.000 0.324 43 F C -0.076 175.800 175.800 0.127 0.000 1.106 43 F CA -1.117 56.943 58.000 0.101 0.000 0.970 43 F CB 1.588 40.682 39.000 0.158 0.000 1.385 43 F HN -0.375 nan 8.300 nan 0.000 0.489 44 K N 2.560 123.149 120.400 0.315 0.000 2.521 44 K HA 0.277 4.597 4.320 -0.000 0.000 0.248 44 K C -0.937 175.740 176.600 0.129 0.000 0.978 44 K CA -0.573 55.827 56.287 0.188 0.000 0.947 44 K CB 1.064 33.592 32.500 0.047 0.000 1.165 44 K HN 0.629 nan 8.250 nan 0.000 0.445 45 K N 2.244 122.699 120.400 0.092 0.000 2.298 45 K HA 0.141 4.460 4.320 -0.000 0.000 0.280 45 K C -0.980 175.556 176.600 -0.106 0.000 1.032 45 K CA -0.076 56.088 56.287 -0.205 0.000 0.958 45 K CB 0.827 33.201 32.500 -0.210 0.000 0.978 45 K HN 0.459 nan 8.250 nan 0.000 0.472 46 S N 2.764 118.354 115.700 -0.184 0.000 2.542 46 S HA 0.283 4.753 4.470 -0.000 0.000 0.245 46 S C -0.617 173.944 174.600 -0.065 0.000 1.325 46 S CA -0.780 57.385 58.200 -0.058 0.000 1.176 46 S CB 1.309 64.492 63.200 -0.029 0.000 1.045 46 S HN 0.770 nan 8.310 nan 0.000 0.481 47 A N 2.976 125.782 122.820 -0.023 0.000 2.587 47 A HA 0.235 4.555 4.320 -0.000 0.000 0.235 47 A C 0.800 178.426 177.584 0.070 0.000 1.044 47 A CA 0.253 52.300 52.037 0.016 0.000 0.754 47 A CB -0.337 18.698 19.000 0.058 0.000 0.968 47 A HN 0.876 nan 8.150 nan 0.000 0.509 48 K N 0.203 120.629 120.400 0.045 0.000 3.148 48 K HA -0.160 4.160 4.320 -0.000 0.000 0.267 48 K C -0.317 176.298 176.600 0.026 0.000 0.996 48 K CA 1.274 57.552 56.287 -0.015 0.000 0.737 48 K CB -2.170 30.351 32.500 0.036 0.000 1.308 48 K HN 0.747 nan 8.250 nan 0.000 0.470 49 T N -0.057 114.539 114.554 0.070 0.000 2.912 49 T HA 0.454 4.803 4.350 -0.000 0.000 0.299 49 T C -0.631 174.089 174.700 0.033 0.000 1.052 49 T CA -0.565 61.582 62.100 0.078 0.000 0.996 49 T CB 2.358 71.265 68.868 0.065 0.000 1.070 49 T HN 0.226 nan 8.240 nan 0.000 0.465 50 T N 2.281 116.807 114.554 -0.046 0.000 2.909 50 T HA 0.707 5.056 4.350 -0.000 0.000 0.299 50 T C -1.287 173.325 174.700 -0.146 0.000 1.073 50 T CA -0.713 61.276 62.100 -0.185 0.000 0.999 50 T CB 0.689 69.186 68.868 -0.618 0.000 1.098 50 T HN 0.414 nan 8.240 nan 0.000 0.477 51 L N 3.212 124.348 121.223 -0.145 0.000 2.307 51 L HA 0.636 4.975 4.340 -0.000 0.000 0.282 51 L C 0.581 177.304 176.870 -0.245 0.000 1.051 51 L CA -0.704 54.011 54.840 -0.208 0.000 0.804 51 L CB 1.766 43.630 42.059 -0.325 0.000 1.197 51 L HN 0.707 nan 8.230 nan 0.000 0.431 52 T N 1.606 116.043 114.554 -0.195 0.000 2.907 52 T HA 0.375 4.725 4.350 -0.000 0.000 0.292 52 T C 0.016 174.598 174.700 -0.198 0.000 1.043 52 T CA -0.450 61.548 62.100 -0.170 0.000 1.003 52 T CB 2.336 71.126 68.868 -0.130 0.000 1.084 52 T HN 0.743 nan 8.240 nan 0.000 0.483 53 K N 0.891 121.177 120.400 -0.190 0.000 2.831 53 K HA 0.368 4.687 4.320 -0.000 0.000 0.251 53 K C 0.878 177.371 176.600 -0.178 0.000 1.221 53 K CA 0.710 56.845 56.287 -0.255 0.000 0.976 53 K CB 0.416 32.704 32.500 -0.354 0.000 1.745 53 K HN 0.862 nan 8.250 nan 0.000 0.414 54 E N -0.474 119.644 120.200 -0.137 0.000 1.884 54 E HA -0.067 4.283 4.350 -0.000 0.000 0.260 54 E C -0.860 175.696 176.600 -0.072 0.000 1.063 54 E CA 0.185 56.526 56.400 -0.100 0.000 1.812 54 E CB -0.393 29.242 29.700 -0.109 0.000 3.592 54 E HN 0.350 nan 8.360 nan 0.000 0.989 55 D N 2.199 122.555 120.400 -0.074 0.000 2.377 55 D HA 0.283 4.923 4.640 -0.000 0.000 0.245 55 D C -1.545 174.737 176.300 -0.030 0.000 1.196 55 D CA -1.198 52.773 54.000 -0.048 0.000 0.962 55 D CB 0.694 41.465 40.800 -0.049 0.000 1.127 55 D HN -0.005 nan 8.370 nan 0.000 0.471 56 P HA 0.166 nan 4.420 nan 0.000 0.228 56 P C 1.206 178.506 177.300 0.001 0.000 1.166 56 P CA 0.285 63.381 63.100 -0.007 0.000 0.812 56 P CB 0.205 31.901 31.700 -0.006 0.000 0.857 57 L N -1.448 119.773 121.223 -0.002 0.000 2.651 57 L HA -0.095 4.245 4.340 -0.000 0.000 0.236 57 L C 0.269 177.147 176.870 0.012 0.000 1.173 57 L CA 0.469 55.311 54.840 0.004 0.000 0.843 57 L CB -0.601 41.458 42.059 0.000 0.000 0.964 57 L HN 0.026 nan 8.230 nan 0.000 0.454 58 L N 0.384 121.617 121.223 0.016 0.000 2.296 58 L HA 0.291 4.630 4.340 -0.000 0.000 0.286 58 L C -0.004 176.890 176.870 0.041 0.000 1.023 58 L CA -0.219 54.643 54.840 0.036 0.000 0.812 58 L CB 1.434 43.533 42.059 0.066 0.000 1.223 58 L HN -0.040 nan 8.230 nan 0.000 0.421 59 K N 3.732 124.148 120.400 0.027 0.000 2.166 59 K HA 0.768 5.088 4.320 -0.000 0.000 0.245 59 K C -1.058 175.553 176.600 0.019 0.000 0.967 59 K CA -0.483 55.822 56.287 0.031 0.000 0.863 59 K CB 1.633 34.147 32.500 0.024 0.000 1.107 59 K HN 0.187 nan 8.250 nan 0.000 0.436 60 I N 1.473 122.074 120.570 0.052 0.000 2.411 60 I HA 0.262 4.431 4.170 -0.000 0.000 0.284 60 I C -0.395 175.744 176.117 0.038 0.000 1.012 60 I CA -0.786 60.541 61.300 0.046 0.000 1.119 60 I CB 1.369 39.474 38.000 0.175 0.000 1.261 60 I HN 0.773 nan 8.210 nan 0.000 0.448 61 K N 4.986 125.396 120.400 0.017 0.000 2.436 61 K HA 0.222 4.542 4.320 -0.000 0.000 0.282 61 K C 0.152 176.834 176.600 0.136 0.000 1.044 61 K CA 0.284 56.663 56.287 0.153 0.000 1.028 61 K CB 0.489 33.171 32.500 0.303 0.000 0.919 61 K HN 0.841 nan 8.250 nan 0.000 0.474 62 T N 1.272 115.848 114.554 0.037 0.000 2.887 62 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 62 T C -1.160 173.499 174.700 -0.069 0.000 1.087 62 T CA -0.964 60.986 62.100 -0.249 0.000 1.009 62 T CB 1.811 70.357 68.868 -0.537 0.000 1.203 62 T HN 0.604 nan 8.240 nan 0.000 0.518 63 K N 0.506 120.773 120.400 -0.222 0.000 2.572 63 K HA 0.420 4.740 4.320 -0.000 0.000 0.263 63 K C -1.621 174.907 176.600 -0.121 0.000 0.932 63 K CA -0.796 55.466 56.287 -0.041 0.000 0.838 63 K CB 1.795 34.434 32.500 0.233 0.000 1.366 63 K HN 0.581 nan 8.250 nan 0.000 0.425 64 K N 3.051 123.416 120.400 -0.057 0.000 2.294 64 K HA 0.189 4.509 4.320 -0.000 0.000 0.288 64 K C -1.039 175.561 176.600 -0.001 0.000 1.072 64 K CA -0.128 56.132 56.287 -0.045 0.000 0.960 64 K CB 0.281 32.765 32.500 -0.026 0.000 1.043 64 K HN 0.366 nan 8.250 nan 0.000 0.455 65 V N 3.994 123.917 119.914 0.016 0.000 2.966 65 V HA 0.192 4.312 4.120 -0.000 0.000 0.317 65 V C 1.081 177.225 176.094 0.083 0.000 1.070 65 V CA -0.674 61.655 62.300 0.048 0.000 1.008 65 V CB 1.833 33.668 31.823 0.019 0.000 1.070 65 V HN 0.872 nan 8.190 nan 0.000 0.457 66 N N 0.440 119.164 118.700 0.040 0.000 2.251 66 N HA 0.003 4.743 4.740 -0.000 0.000 0.181 66 N C 0.424 175.966 175.510 0.054 0.000 1.019 66 N CA 1.019 54.095 53.050 0.043 0.000 0.862 66 N CB 0.278 38.769 38.487 0.007 0.000 0.992 66 N HN 0.836 nan 8.380 nan 0.000 0.429 67 S N -2.329 113.325 115.700 -0.078 0.000 2.720 67 S HA 0.690 5.160 4.470 -0.000 0.000 0.287 67 S C 0.459 174.588 174.600 -0.785 0.000 1.168 67 S CA -0.356 57.691 58.200 -0.254 0.000 0.832 67 S CB 1.048 64.148 63.200 -0.167 0.000 1.166 67 S HN 0.104 nan 8.310 nan 0.000 0.493 68 A N 0.099 122.254 122.820 -1.109 0.000 2.119 68 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 68 A C 1.207 178.364 177.584 -0.712 0.000 1.153 68 A CA 1.564 52.853 52.037 -1.246 0.000 0.692 68 A CB -1.180 17.299 19.000 -0.869 0.000 0.799 68 A HN 0.825 nan 8.150 nan 0.000 0.458 69 D N 0.186 120.314 120.400 -0.453 0.000 2.149 69 D HA -0.112 4.527 4.640 -0.000 0.000 0.201 69 D C 1.896 178.045 176.300 -0.252 0.000 0.972 69 D CA 1.296 55.129 54.000 -0.278 0.000 0.835 69 D CB -0.157 40.550 40.800 -0.154 0.000 0.966 69 D HN 0.593 nan 8.370 nan 0.000 0.476 70 E N 0.279 120.326 120.200 -0.255 0.000 2.110 70 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 70 E C 2.162 178.674 176.600 -0.146 0.000 0.988 70 E CA 0.828 57.134 56.400 -0.156 0.000 0.804 70 E CB -0.347 29.287 29.700 -0.111 0.000 0.745 70 E HN 0.367 nan 8.360 nan 0.000 0.458 71 c N 1.367 119.746 118.600 -0.370 0.000 2.432 71 c HA -0.086 4.483 4.570 -0.000 0.000 0.277 71 c C 3.059 176.896 174.090 -0.422 0.000 1.249 71 c CA 0.911 56.956 56.329 -0.473 0.000 1.725 71 c CB -1.131 40.495 42.510 -1.473 0.000 2.028 71 c HN 0.530 nan 8.230 nan 0.000 0.477 72 A N 1.207 123.643 122.820 -0.640 0.000 1.902 72 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 72 A C 1.749 179.377 177.584 0.073 0.000 1.181 72 A CA 1.698 53.605 52.037 -0.216 0.000 0.623 72 A CB -0.893 17.949 19.000 -0.265 0.000 0.818 72 A HN 0.813 nan 8.150 nan 0.000 0.443 73 N N -1.451 117.243 118.700 -0.010 0.000 2.515 73 N HA 0.000 4.740 4.740 -0.000 0.000 0.191 73 N C 1.474 176.970 175.510 -0.023 0.000 1.182 73 N CA 0.333 53.393 53.050 0.016 0.000 0.879 73 N CB 0.066 38.543 38.487 -0.017 0.000 0.984 73 N HN 0.523 nan 8.380 nan 0.000 0.453 74 R N -0.358 120.131 120.500 -0.020 0.000 2.412 74 R HA 0.148 4.487 4.340 -0.000 0.000 0.212 74 R C 2.026 178.228 176.300 -0.164 0.000 0.878 74 R CA 0.011 56.001 56.100 -0.184 0.000 1.022 74 R CB -0.305 29.840 30.300 -0.258 0.000 1.265 74 R HN 0.163 nan 8.270 nan 0.000 0.620 75 c N 0.581 119.286 118.600 0.174 0.000 2.486 75 c HA 0.107 4.677 4.570 -0.000 0.000 0.279 75 c C 2.365 176.664 174.090 0.348 0.000 1.302 75 c CA 0.141 56.738 56.329 0.446 0.000 1.720 75 c CB -0.688 42.324 42.510 0.837 0.000 2.030 75 c HN 0.476 nan 8.230 nan 0.000 0.490 76 I N 2.371 123.135 120.570 0.323 0.000 2.076 76 I HA -0.155 4.015 4.170 -0.000 0.000 0.237 76 I C 2.527 178.675 176.117 0.051 0.000 1.059 76 I CA 2.017 63.435 61.300 0.197 0.000 1.317 76 I CB -1.414 36.701 38.000 0.191 0.000 1.037 76 I HN 0.524 nan 8.210 nan 0.000 0.398 77 R N 1.307 121.787 120.500 -0.033 0.000 2.328 77 R HA 0.030 4.370 4.340 -0.000 0.000 0.206 77 R C 0.178 176.325 176.300 -0.255 0.000 0.990 77 R CA 0.170 56.197 56.100 -0.121 0.000 1.085 77 R CB -1.039 29.183 30.300 -0.130 0.000 0.998 77 R HN 0.222 nan 8.270 nan 0.000 0.484 78 N N 1.438 119.954 118.700 -0.306 0.000 2.702 78 N HA -0.201 4.538 4.740 -0.000 0.000 0.261 78 N C 0.282 175.229 175.510 -0.937 0.000 0.965 78 N CA 0.349 53.038 53.050 -0.601 0.000 0.795 78 N CB -0.208 38.133 38.487 -0.244 0.000 0.909 78 N HN 0.328 nan 8.380 nan 0.000 0.546 79 R N -0.003 119.832 120.500 -1.108 0.000 2.369 79 R HA -0.099 4.241 4.340 -0.000 0.000 0.208 79 R C 1.474 177.332 176.300 -0.737 0.000 1.030 79 R CA 1.993 57.607 56.100 -0.809 0.000 0.812 79 R CB -1.077 28.807 30.300 -0.694 0.000 0.765 79 R HN 0.419 nan 8.270 nan 0.000 0.441 80 G N 0.719 109.060 108.800 -0.764 0.000 4.403 80 G HA2 0.427 4.387 3.960 -0.000 0.000 0.297 80 G HA3 0.427 4.387 3.960 -0.000 0.000 0.297 80 G C -0.406 174.409 174.900 -0.143 0.000 1.325 80 G CA -0.460 44.424 45.100 -0.360 0.000 1.378 80 G HN 0.069 nan 8.290 nan 0.000 0.595 81 F N 0.275 120.001 119.950 -0.374 0.000 2.470 81 F HA 0.377 4.904 4.527 -0.000 0.000 0.329 81 F C 1.271 176.859 175.800 -0.354 0.000 1.072 81 F CA -1.186 56.478 58.000 -0.560 0.000 0.989 81 F CB 2.556 40.895 39.000 -1.102 0.000 1.193 81 F HN 0.151 nan 8.300 nan 0.000 0.481 82 T N -1.064 113.501 114.554 0.018 0.000 3.248 82 T HA 0.353 4.703 4.350 -0.000 0.000 0.271 82 T C -0.600 174.241 174.700 0.235 0.000 1.005 82 T CA -0.260 61.917 62.100 0.128 0.000 0.902 82 T CB -0.842 68.141 68.868 0.192 0.000 1.102 82 T HN 0.484 nan 8.240 nan 0.000 0.548 83 F N -1.929 118.078 119.950 0.095 0.000 2.831 83 F HA 0.711 5.238 4.527 -0.000 0.000 0.318 83 F C -1.246 174.603 175.800 0.082 0.000 1.174 83 F CA -1.406 56.626 58.000 0.054 0.000 0.918 83 F CB 0.730 39.733 39.000 0.005 0.000 1.364 83 F HN -0.228 nan 8.300 nan 0.000 0.475 84 T N 1.436 116.109 114.554 0.198 0.000 2.753 84 T HA 0.267 4.617 4.350 -0.000 0.000 0.297 84 T C -0.662 174.126 174.700 0.147 0.000 0.981 84 T CA -0.336 61.818 62.100 0.089 0.000 0.956 84 T CB 0.458 69.359 68.868 0.055 0.000 0.936 84 T HN 0.886 nan 8.240 nan 0.000 0.463 85 c N 5.161 123.839 118.600 0.130 0.000 2.657 85 c HA 0.221 4.790 4.570 -0.000 0.000 0.404 85 c C 1.466 175.641 174.090 0.141 0.000 1.369 85 c CA -0.076 56.389 56.329 0.228 0.000 1.665 85 c CB -1.251 41.423 42.510 0.273 0.000 2.453 85 c HN 0.945 nan 8.230 nan 0.000 0.599 86 K N 3.580 124.007 120.400 0.045 0.000 2.367 86 K HA 0.404 4.724 4.320 -0.000 0.000 0.195 86 K C 0.385 177.102 176.600 0.195 0.000 1.060 86 K CA 0.454 56.706 56.287 -0.058 0.000 1.022 86 K CB 0.512 32.836 32.500 -0.294 0.000 0.894 86 K HN 0.749 nan 8.250 nan 0.000 0.540 87 A N 1.069 124.062 122.820 0.289 0.000 2.601 87 A HA 0.627 4.947 4.320 -0.000 0.000 0.291 87 A C -1.840 176.000 177.584 0.427 0.000 1.075 87 A CA -0.877 51.374 52.037 0.357 0.000 0.671 87 A CB 0.869 20.021 19.000 0.253 0.000 1.277 87 A HN 0.149 nan 8.150 nan 0.000 0.417 88 F N -1.091 119.049 119.950 0.318 0.000 2.631 88 F HA 0.815 5.342 4.527 -0.000 0.000 0.308 88 F C -1.519 174.356 175.800 0.125 0.000 1.097 88 F CA -1.344 56.685 58.000 0.048 0.000 0.952 88 F CB 1.188 40.144 39.000 -0.074 0.000 1.307 88 F HN 0.418 nan 8.300 nan 0.000 0.450 89 V N 3.063 123.183 119.914 0.344 0.000 2.487 89 V HA 0.423 4.543 4.120 -0.000 0.000 0.298 89 V C -1.337 175.075 176.094 0.529 0.000 1.028 89 V CA -0.576 61.954 62.300 0.383 0.000 0.860 89 V CB 1.600 33.545 31.823 0.203 0.000 0.991 89 V HN 0.727 nan 8.190 nan 0.000 0.427 90 F N 4.069 124.262 119.950 0.405 0.000 2.388 90 F HA 0.462 4.988 4.527 -0.001 0.000 0.358 90 F C 0.282 176.262 175.800 0.299 0.000 1.122 90 F CA -1.116 57.059 58.000 0.292 0.000 1.056 90 F CB 1.052 40.238 39.000 0.309 0.000 1.155 90 F HN 0.514 nan 8.300 nan 0.000 0.461 91 D N 6.231 126.514 120.400 -0.196 0.000 2.402 91 D HA 0.069 4.709 4.640 -0.000 0.000 0.235 91 D C 0.991 176.873 176.300 -0.696 0.000 1.226 91 D CA 0.226 54.130 54.000 -0.160 0.000 0.918 91 D CB 0.775 41.630 40.800 0.092 0.000 1.043 91 D HN 0.666 nan 8.370 nan 0.000 0.506 92 K N 0.961 121.030 120.400 -0.552 0.000 2.152 92 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 92 K C 1.916 178.328 176.600 -0.313 0.000 1.048 92 K CA 1.358 57.382 56.287 -0.439 0.000 0.933 92 K CB 0.118 32.537 32.500 -0.135 0.000 0.721 92 K HN 0.369 nan 8.250 nan 0.000 0.447 93 S N 0.426 115.947 115.700 -0.298 0.000 2.446 93 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 93 S C 1.786 176.288 174.600 -0.163 0.000 1.016 93 S CA 0.343 58.421 58.200 -0.204 0.000 0.943 93 S CB 0.062 63.130 63.200 -0.220 0.000 0.786 93 S HN 0.242 nan 8.310 nan 0.000 0.508 94 R N 0.734 121.120 120.500 -0.190 0.000 2.335 94 R HA 0.330 4.670 4.340 -0.000 0.000 0.210 94 R C -0.223 175.976 176.300 -0.168 0.000 0.892 94 R CA -0.026 55.994 56.100 -0.133 0.000 1.048 94 R CB 0.010 30.264 30.300 -0.078 0.000 1.067 94 R HN 0.265 nan 8.270 nan 0.000 0.524 95 K N 1.311 121.518 120.400 -0.322 0.000 3.150 95 K HA -0.196 4.124 4.320 -0.000 0.000 0.267 95 K C -0.833 175.668 176.600 -0.164 0.000 1.028 95 K CA 0.673 56.776 56.287 -0.306 0.000 0.753 95 K CB -0.990 31.506 32.500 -0.005 0.000 1.288 95 K HN 0.222 nan 8.250 nan 0.000 0.473 96 R N -0.274 120.038 120.500 -0.314 0.000 2.740 96 R HA 0.521 4.861 4.340 -0.000 0.000 0.282 96 R C -0.397 175.711 176.300 -0.320 0.000 0.969 96 R CA -0.840 55.088 56.100 -0.286 0.000 0.918 96 R CB 1.681 31.762 30.300 -0.364 0.000 1.175 96 R HN 0.177 nan 8.270 nan 0.000 0.464 97 c N 1.348 119.608 118.600 -0.567 0.000 2.397 97 c HA 0.566 5.135 4.570 -0.000 0.000 0.343 97 c C -0.907 172.496 174.090 -1.144 0.000 1.188 97 c CA -0.947 54.916 56.329 -0.776 0.000 1.992 97 c CB 0.153 41.791 42.510 -1.453 0.000 2.358 97 c HN 0.706 nan 8.230 nan 0.000 0.518 98 Y N 0.179 120.044 120.300 -0.724 0.000 2.488 98 Y HA 0.313 4.862 4.550 -0.000 0.000 0.330 98 Y C -0.176 175.197 175.900 -0.878 0.000 1.013 98 Y CA -0.598 57.082 58.100 -0.700 0.000 1.304 98 Y CB 0.531 38.625 38.460 -0.611 0.000 1.098 98 Y HN 0.677 nan 8.280 nan 0.000 0.498 99 W N 4.422 125.514 121.300 -0.347 0.000 2.388 99 W HA 0.271 4.931 4.660 -0.000 0.000 0.308 99 W C -0.651 175.612 176.519 -0.425 0.000 1.263 99 W CA -0.895 56.273 57.345 -0.294 0.000 1.286 99 W CB 0.136 29.412 29.460 -0.307 0.000 1.294 99 W HN 0.556 nan 8.180 nan 0.000 0.493 100 Y N 4.074 124.363 120.300 -0.020 0.000 2.419 100 Y HA 0.227 4.777 4.550 -0.000 0.000 0.328 100 Y C -1.197 174.428 175.900 -0.457 0.000 1.162 100 Y CA -2.466 55.319 58.100 -0.526 0.000 1.174 100 Y CB 1.468 39.430 38.460 -0.830 0.000 1.228 100 Y HN 0.172 nan 8.280 nan 0.000 0.473 101 P HA 0.136 nan 4.420 nan 0.000 0.262 101 P C -1.261 175.981 177.300 -0.097 0.000 1.651 101 P CA 0.243 63.242 63.100 -0.168 0.000 1.119 101 P CB -0.198 31.398 31.700 -0.174 0.000 1.552 102 F N -1.918 118.046 119.950 0.023 0.000 2.807 102 F HA 0.593 5.120 4.527 -0.000 0.000 0.316 102 F C -1.224 174.574 175.800 -0.004 0.000 1.162 102 F CA -1.533 56.447 58.000 -0.034 0.000 0.910 102 F CB -0.040 38.917 39.000 -0.072 0.000 1.314 102 F HN -0.229 nan 8.300 nan 0.000 0.454 103 N N -1.171 117.709 118.700 0.299 0.000 3.002 103 N HA 0.414 5.154 4.740 -0.000 0.000 0.331 103 N C 0.240 175.844 175.510 0.158 0.000 1.384 103 N CA -0.288 52.880 53.050 0.196 0.000 0.780 103 N CB 0.536 39.100 38.487 0.128 0.000 1.492 103 N HN 0.740 nan 8.380 nan 0.000 0.608 104 S N -1.355 114.389 115.700 0.073 0.000 2.547 104 S HA -0.062 4.407 4.470 -0.000 0.000 0.235 104 S C 1.055 175.651 174.600 -0.006 0.000 0.980 104 S CA 0.639 58.848 58.200 0.015 0.000 0.941 104 S CB -0.753 62.447 63.200 -0.001 0.000 0.763 104 S HN 0.557 nan 8.310 nan 0.000 0.532 105 M N 1.309 120.917 119.600 0.015 0.000 2.371 105 M HA 0.274 4.754 4.480 -0.000 0.000 0.246 105 M C 0.395 176.689 176.300 -0.009 0.000 1.103 105 M CA -0.127 55.172 55.300 -0.002 0.000 1.010 105 M CB 0.408 33.012 32.600 0.007 0.000 1.457 105 M HN 0.098 nan 8.290 nan 0.000 0.486 106 S N 0.667 116.357 115.700 -0.015 0.000 2.624 106 S HA 0.263 4.733 4.470 -0.000 0.000 0.263 106 S C 0.457 174.988 174.600 -0.115 0.000 1.287 106 S CA -0.820 57.347 58.200 -0.056 0.000 0.990 106 S CB 0.751 63.905 63.200 -0.077 0.000 0.950 106 S HN 0.467 nan 8.310 nan 0.000 0.561 107 S N 0.136 115.764 115.700 -0.119 0.000 2.545 107 S HA 0.551 5.021 4.470 -0.000 0.000 0.275 107 S C 1.221 175.714 174.600 -0.178 0.000 1.299 107 S CA -0.171 57.958 58.200 -0.119 0.000 1.048 107 S CB 0.552 63.702 63.200 -0.083 0.000 0.938 107 S HN 1.487 nan 8.310 nan 0.000 0.496 108 G N 1.193 109.901 108.800 -0.154 0.000 2.267 108 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 108 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 108 G C 0.108 174.873 174.900 -0.226 0.000 0.998 108 G CA 0.038 45.033 45.100 -0.175 0.000 0.620 108 G HN 1.137 nan 8.290 nan 0.000 0.529 109 V N 2.334 122.084 119.914 -0.274 0.000 2.439 109 V HA 0.420 4.539 4.120 -0.000 0.000 0.271 109 V C 0.712 176.698 176.094 -0.180 0.000 1.040 109 V CA 0.469 62.586 62.300 -0.306 0.000 1.002 109 V CB 0.957 32.565 31.823 -0.359 0.000 1.000 109 V HN 0.470 nan 8.190 nan 0.000 0.477 110 K N 4.773 125.076 120.400 -0.162 0.000 2.245 110 K HA 0.726 5.046 4.320 -0.000 0.000 0.234 110 K C -0.537 176.005 176.600 -0.096 0.000 1.021 110 K CA -1.057 55.166 56.287 -0.106 0.000 0.898 110 K CB 1.381 33.826 32.500 -0.092 0.000 1.163 110 K HN 0.667 nan 8.250 nan 0.000 0.459 111 K N -0.176 120.188 120.400 -0.059 0.000 2.640 111 K HA 0.401 4.721 4.320 -0.000 0.000 0.245 111 K C -0.442 176.156 176.600 -0.004 0.000 0.962 111 K CA -0.886 55.375 56.287 -0.042 0.000 0.896 111 K CB 1.596 34.085 32.500 -0.019 0.000 1.147 111 K HN 0.663 nan 8.250 nan 0.000 0.445 112 G N 2.196 110.982 108.800 -0.024 0.000 2.616 112 G HA2 0.358 4.318 3.960 -0.000 0.000 0.268 112 G HA3 0.358 4.318 3.960 -0.000 0.000 0.268 112 G C -1.271 173.710 174.900 0.135 0.000 1.213 112 G CA -0.591 44.531 45.100 0.036 0.000 0.926 112 G HN 0.584 nan 8.290 nan 0.000 0.523 113 F N -0.469 119.519 119.950 0.063 0.000 2.523 113 F HA 0.737 5.263 4.527 -0.000 0.000 0.329 113 F C 0.230 176.165 175.800 0.224 0.000 1.061 113 F CA -0.214 57.858 58.000 0.121 0.000 0.967 113 F CB 2.333 41.384 39.000 0.084 0.000 1.218 113 F HN 0.851 nan 8.300 nan 0.000 0.480 114 G N 3.378 111.451 108.800 -1.212 0.000 2.299 114 G HA2 0.119 4.079 3.960 -0.000 0.000 0.312 114 G HA3 0.119 4.079 3.960 -0.000 0.000 0.312 114 G C -0.539 173.764 174.900 -0.995 0.000 1.654 114 G CA -0.385 44.195 45.100 -0.866 0.000 0.912 114 G HN 1.049 nan 8.290 nan 0.000 0.667 115 H N 1.110 119.705 119.070 -0.792 0.000 2.561 115 H HA -0.018 4.538 4.556 -0.001 0.000 0.278 115 H C 1.214 176.333 175.328 -0.350 0.000 1.014 115 H CA 1.276 57.075 56.048 -0.416 0.000 1.211 115 H CB 0.372 30.034 29.762 -0.166 0.000 1.365 115 H HN 0.613 nan 8.280 nan 0.000 0.594 116 E N 0.551 120.191 120.200 -0.935 0.000 2.481 116 E HA 0.042 4.392 4.350 -0.000 0.000 0.198 116 E C -0.498 175.737 176.600 -0.608 0.000 1.027 116 E CA -0.385 55.559 56.400 -0.759 0.000 0.900 116 E CB -0.138 29.008 29.700 -0.925 0.000 0.993 116 E HN 0.179 nan 8.360 nan 0.000 0.482 117 F N 1.424 121.233 119.950 -0.236 0.000 2.440 117 F HA 0.504 5.031 4.527 -0.001 0.000 0.328 117 F C 0.258 176.027 175.800 -0.051 0.000 1.070 117 F CA -1.123 56.797 58.000 -0.133 0.000 1.011 117 F CB 1.014 39.916 39.000 -0.163 0.000 1.226 117 F HN -0.251 nan 8.300 nan 0.000 0.491 118 D N 1.747 122.307 120.400 0.267 0.000 2.763 118 D HA 0.248 4.888 4.640 -0.000 0.000 0.235 118 D C -1.496 174.824 176.300 0.034 0.000 1.334 118 D CA -0.348 53.718 54.000 0.110 0.000 0.950 118 D CB 2.573 43.518 40.800 0.243 0.000 1.433 118 D HN 0.272 nan 8.370 nan 0.000 0.580 119 L N 3.073 124.212 121.223 -0.140 0.000 2.334 119 L HA 0.481 4.820 4.340 -0.000 0.000 0.277 119 L C -1.602 175.010 176.870 -0.430 0.000 1.075 119 L CA -0.150 54.614 54.840 -0.126 0.000 0.804 119 L CB 0.544 42.577 42.059 -0.043 0.000 1.174 119 L HN 0.250 nan 8.230 nan 0.000 0.438 120 Y N 2.709 122.848 120.300 -0.268 0.000 2.331 120 Y HA 0.465 5.015 4.550 -0.000 0.000 0.326 120 Y C -0.557 175.301 175.900 -0.069 0.000 1.020 120 Y CA -0.665 57.224 58.100 -0.352 0.000 1.136 120 Y CB 1.610 39.344 38.460 -1.210 0.000 1.157 120 Y HN 0.574 nan 8.280 nan 0.000 0.444 121 E N 2.057 122.435 120.200 0.296 0.000 2.158 121 E HA 0.203 4.553 4.350 -0.000 0.000 0.271 121 E C -0.803 175.880 176.600 0.140 0.000 0.911 121 E CA -1.095 55.458 56.400 0.254 0.000 0.767 121 E CB 1.178 30.947 29.700 0.115 0.000 1.120 121 E HN 0.361 nan 8.360 nan 0.000 0.405 122 N N 2.859 121.555 118.700 -0.007 0.000 2.411 122 N HA -0.079 4.660 4.740 -0.000 0.000 0.265 122 N C 0.402 175.836 175.510 -0.126 0.000 1.266 122 N CA 0.502 53.338 53.050 -0.358 0.000 0.889 122 N CB 0.620 39.087 38.487 -0.033 0.000 1.069 122 N HN 0.470 nan 8.380 nan 0.000 0.476 123 K N 2.360 122.631 120.400 -0.213 0.000 2.209 123 K HA -0.156 4.163 4.320 -0.000 0.000 0.204 123 K C 0.665 177.178 176.600 -0.146 0.000 1.048 123 K CA 1.095 57.304 56.287 -0.131 0.000 0.940 123 K CB 0.142 32.572 32.500 -0.117 0.000 0.729 123 K HN 0.515 nan 8.250 nan 0.000 0.451 124 D N -0.393 119.872 120.400 -0.225 0.000 2.309 124 D HA -0.134 4.505 4.640 -0.000 0.000 0.212 124 D C 0.497 176.433 176.300 -0.607 0.000 0.968 124 D CA 1.077 54.829 54.000 -0.413 0.000 0.882 124 D CB 0.137 40.619 40.800 -0.530 0.000 0.918 124 D HN 0.295 nan 8.370 nan 0.000 0.503 125 Y N -0.926 119.348 120.300 -0.044 0.000 2.531 125 Y HA 0.358 4.908 4.550 -0.001 0.000 0.249 125 Y C 0.118 176.008 175.900 -0.017 0.000 1.168 125 Y CA -0.399 57.694 58.100 -0.011 0.000 1.226 125 Y CB 0.655 39.126 38.460 0.019 0.000 1.177 125 Y HN -0.169 nan 8.280 nan 0.000 0.527 126 I N 1.452 122.044 120.570 0.037 0.000 2.328 126 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 126 I C 0.335 176.432 176.117 -0.034 0.000 1.012 126 I CA -0.846 60.446 61.300 -0.014 0.000 1.195 126 I CB 1.044 38.997 38.000 -0.078 0.000 1.350 126 I HN 0.019 nan 8.210 nan 0.000 0.464 127 R N 5.243 125.738 120.500 -0.009 0.000 2.481 127 R HA -0.115 4.225 4.340 -0.000 0.000 0.291 127 R C 0.900 177.227 176.300 0.045 0.000 0.934 127 R CA 0.415 56.526 56.100 0.017 0.000 1.116 127 R CB 0.383 30.704 30.300 0.036 0.000 0.895 127 R HN 0.740 nan 8.270 nan 0.000 0.410 128 N N 3.452 122.193 118.700 0.069 0.000 2.236 128 N HA -0.006 4.734 4.740 -0.000 0.000 0.196 128 N C -0.014 175.593 175.510 0.162 0.000 1.114 128 N CA -0.007 53.127 53.050 0.141 0.000 0.859 128 N CB -0.219 38.306 38.487 0.064 0.000 0.982 128 N HN 0.515 nan 8.380 nan 0.000 0.493 129 c N -0.623 118.045 118.600 0.112 0.000 2.407 129 c HA 0.761 5.330 4.570 -0.000 0.000 0.366 129 c C 0.491 174.625 174.090 0.074 0.000 1.213 129 c CA -1.662 54.702 56.329 0.058 0.000 2.011 129 c CB 0.158 42.685 42.510 0.028 0.000 2.306 129 c HN 0.154 nan 8.230 nan 0.000 0.527 130 I N 1.049 121.623 120.570 0.006 0.000 2.488 130 I HA 0.417 4.587 4.170 -0.000 0.000 0.299 130 I C -0.200 175.929 176.117 0.020 0.000 0.984 130 I CA -0.480 60.824 61.300 0.007 0.000 1.250 130 I CB 1.260 39.222 38.000 -0.063 0.000 1.389 130 I HN 0.566 nan 8.210 nan 0.000 0.488 131 I N 5.103 125.694 120.570 0.034 0.000 2.502 131 I HA 0.397 4.567 4.170 -0.000 0.000 0.276 131 I C 0.679 176.811 176.117 0.024 0.000 1.057 131 I CA -0.040 61.277 61.300 0.027 0.000 1.163 131 I CB 0.660 38.680 38.000 0.033 0.000 1.288 131 I HN 0.957 nan 8.210 nan 0.000 0.479 132 G N 5.805 114.614 108.800 0.015 0.000 2.742 132 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.255 132 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.255 132 G C 0.549 175.458 174.900 0.015 0.000 1.322 132 G CA -0.360 44.749 45.100 0.015 0.000 0.967 132 G HN 0.440 nan 8.290 nan 0.000 0.556 133 K N 2.304 122.719 120.400 0.025 0.000 2.417 133 K HA 0.367 4.686 4.320 -0.000 0.000 0.196 133 K C 1.445 178.067 176.600 0.037 0.000 1.023 133 K CA 0.905 57.211 56.287 0.032 0.000 1.122 133 K CB -0.030 32.497 32.500 0.044 0.000 0.850 133 K HN 2.158 nan 8.250 nan 0.000 0.521 134 G N 1.785 110.605 108.800 0.033 0.000 2.371 134 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.299 134 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.299 134 G C 0.834 175.779 174.900 0.075 0.000 1.014 134 G CA 0.312 45.441 45.100 0.049 0.000 1.097 134 G HN 0.432 nan 8.290 nan 0.000 0.512 135 G N -0.413 108.426 108.800 0.065 0.000 2.744 135 G HA2 0.269 4.229 3.960 -0.000 0.000 0.211 135 G HA3 0.269 4.229 3.960 -0.000 0.000 0.211 135 G C 1.437 176.367 174.900 0.051 0.000 1.143 135 G CA 1.366 46.502 45.100 0.060 0.000 0.788 135 G HN 1.605 nan 8.290 nan 0.000 0.534 136 S N -1.209 114.529 115.700 0.062 0.000 2.664 136 S HA 0.271 4.741 4.470 -0.000 0.000 0.245 136 S C 0.081 174.710 174.600 0.048 0.000 1.019 136 S CA -0.851 57.372 58.200 0.038 0.000 0.996 136 S CB -0.225 62.991 63.200 0.026 0.000 0.878 136 S HN 0.203 nan 8.310 nan 0.000 0.493 137 Y N 3.409 123.682 120.300 -0.045 0.000 2.650 137 Y HA 0.308 4.857 4.550 -0.001 0.000 0.331 137 Y C 0.679 176.530 175.900 -0.082 0.000 1.165 137 Y CA -0.127 57.940 58.100 -0.055 0.000 1.473 137 Y CB 0.535 38.966 38.460 -0.049 0.000 1.224 137 Y HN 0.040 nan 8.280 nan 0.000 0.533 138 K N 4.981 124.930 120.400 -0.750 0.000 2.506 138 K HA 0.255 4.575 4.320 -0.000 0.000 0.204 138 K C 0.458 176.538 176.600 -0.867 0.000 1.045 138 K CA 0.250 56.144 56.287 -0.656 0.000 1.074 138 K CB 0.669 32.965 32.500 -0.339 0.000 0.842 138 K HN 0.836 nan 8.250 nan 0.000 0.514 139 G N 0.935 108.844 108.800 -1.485 0.000 2.572 139 G HA2 0.103 4.063 3.960 -0.000 0.000 0.261 139 G HA3 0.103 4.063 3.960 -0.000 0.000 0.261 139 G C 0.827 175.391 174.900 -0.561 0.000 1.197 139 G CA -0.208 44.408 45.100 -0.807 0.000 0.870 139 G HN 0.132 nan 8.290 nan 0.000 0.548 140 T N -1.818 112.558 114.554 -0.295 0.000 3.252 140 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 140 T C 0.773 175.617 174.700 0.239 0.000 1.123 140 T CA -0.348 61.680 62.100 -0.121 0.000 1.006 140 T CB -0.233 68.662 68.868 0.045 0.000 0.992 140 T HN 0.174 nan 8.240 nan 0.000 0.547 141 V N 3.102 123.165 119.914 0.249 0.000 2.655 141 V HA 0.319 4.439 4.120 -0.000 0.000 0.300 141 V C 0.904 177.162 176.094 0.273 0.000 1.044 141 V CA 0.357 62.803 62.300 0.244 0.000 1.095 141 V CB 0.780 32.728 31.823 0.209 0.000 0.952 141 V HN 0.744 nan 8.190 nan 0.000 0.485 142 S N 3.721 119.533 115.700 0.187 0.000 2.828 142 S HA 0.511 4.980 4.470 -0.000 0.000 0.240 142 S C -0.672 173.968 174.600 0.066 0.000 0.912 142 S CA -0.458 57.826 58.200 0.140 0.000 1.100 142 S CB -0.262 63.018 63.200 0.134 0.000 1.271 142 S HN 0.443 nan 8.310 nan 0.000 0.476 143 I N 2.255 122.859 120.570 0.057 0.000 2.533 143 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 143 I C 0.319 176.446 176.117 0.016 0.000 1.056 143 I CA -0.732 60.585 61.300 0.029 0.000 1.057 143 I CB 2.467 40.485 38.000 0.030 0.000 1.240 143 I HN 0.327 nan 8.210 nan 0.000 0.423 144 T N 1.078 115.633 114.554 0.000 0.000 2.899 144 T HA 0.160 4.509 4.350 -0.000 0.000 0.295 144 T C 1.084 175.775 174.700 -0.014 0.000 1.033 144 T CA -0.553 61.541 62.100 -0.010 0.000 1.084 144 T CB 1.426 70.278 68.868 -0.026 0.000 0.979 144 T HN 0.751 nan 8.240 nan 0.000 0.532 145 K N 0.946 121.334 120.400 -0.021 0.000 2.227 145 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 145 K C 1.511 178.097 176.600 -0.023 0.000 1.045 145 K CA 2.011 58.283 56.287 -0.025 0.000 0.931 145 K CB -0.532 31.948 32.500 -0.034 0.000 0.721 145 K HN 0.817 nan 8.250 nan 0.000 0.469 146 S N -1.713 113.972 115.700 -0.026 0.000 2.537 146 S HA 0.299 4.769 4.470 -0.000 0.000 0.246 146 S C 0.751 175.343 174.600 -0.014 0.000 1.036 146 S CA 0.043 58.229 58.200 -0.022 0.000 1.041 146 S CB 0.744 63.926 63.200 -0.030 0.000 0.799 146 S HN 0.494 nan 8.310 nan 0.000 0.456 147 G N 1.510 110.305 108.800 -0.008 0.000 2.162 147 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 147 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 147 G C -0.015 174.886 174.900 0.001 0.000 0.976 147 G CA 0.260 45.359 45.100 -0.001 0.000 0.655 147 G HN 0.676 nan 8.290 nan 0.000 0.533 148 I N 0.809 121.377 120.570 -0.003 0.000 2.395 148 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 148 I C 0.930 177.048 176.117 0.002 0.000 1.023 148 I CA -0.700 60.601 61.300 0.001 0.000 1.350 148 I CB 1.260 39.260 38.000 -0.000 0.000 1.409 148 I HN 0.061 nan 8.210 nan 0.000 0.507 149 K N 5.110 125.514 120.400 0.006 0.000 2.355 149 K HA 0.200 4.520 4.320 -0.000 0.000 0.270 149 K C -0.705 175.889 176.600 -0.010 0.000 1.003 149 K CA -0.400 55.889 56.287 0.003 0.000 0.957 149 K CB 0.688 33.192 32.500 0.006 0.000 0.939 149 K HN 0.684 nan 8.250 nan 0.000 0.482 150 c N 2.520 121.102 118.600 -0.030 0.000 2.443 150 c HA 0.204 4.774 4.570 -0.000 0.000 0.369 150 c C 0.213 174.242 174.090 -0.102 0.000 1.241 150 c CA -0.581 55.699 56.329 -0.083 0.000 2.413 150 c CB 0.872 43.308 42.510 -0.124 0.000 2.451 150 c HN 0.774 nan 8.230 nan 0.000 0.595 151 Q N 1.839 121.550 119.800 -0.147 0.000 2.241 151 Q HA 0.309 4.649 4.340 -0.000 0.000 0.254 151 Q C -2.536 173.311 176.000 -0.255 0.000 0.917 151 Q CA -1.314 54.413 55.803 -0.127 0.000 0.919 151 Q CB 1.122 29.838 28.738 -0.037 0.000 1.237 151 Q HN 0.432 nan 8.270 nan 0.000 0.434 152 P HA -0.077 nan 4.420 nan 0.000 0.264 152 P C -0.586 176.692 177.300 -0.036 0.000 1.193 152 P CA 0.262 63.304 63.100 -0.097 0.000 0.763 152 P CB 0.247 31.945 31.700 -0.003 0.000 0.810 153 W N 1.440 122.794 121.300 0.090 0.000 2.421 153 W HA -0.066 4.593 4.660 -0.000 0.000 0.270 153 W C 1.613 178.284 176.519 0.254 0.000 1.233 153 W CA 0.549 58.016 57.345 0.204 0.000 1.226 153 W CB -0.707 28.851 29.460 0.162 0.000 1.121 153 W HN 0.360 nan 8.180 nan 0.000 0.579 154 N N 0.078 118.977 118.700 0.332 0.000 2.322 154 N HA 0.021 4.760 4.740 -0.000 0.000 0.216 154 N C -0.622 174.980 175.510 0.153 0.000 1.144 154 N CA 0.300 53.480 53.050 0.217 0.000 0.830 154 N CB 0.286 38.867 38.487 0.157 0.000 1.034 154 N HN -0.132 nan 8.380 nan 0.000 0.484 155 S N -0.086 115.720 115.700 0.176 0.000 2.526 155 S HA 0.445 4.914 4.470 -0.000 0.000 0.293 155 S C 0.370 175.065 174.600 0.159 0.000 1.092 155 S CA -0.512 57.759 58.200 0.118 0.000 0.980 155 S CB 0.776 64.018 63.200 0.070 0.000 1.048 155 S HN -0.016 nan 8.310 nan 0.000 0.483 156 M N 4.199 123.853 119.600 0.090 0.000 2.560 156 M HA 0.428 4.908 4.480 -0.000 0.000 0.297 156 M C -0.835 175.494 176.300 0.048 0.000 1.201 156 M CA 0.309 55.656 55.300 0.079 0.000 0.973 156 M CB -0.924 31.689 32.600 0.022 0.000 1.401 156 M HN 0.487 nan 8.290 nan 0.000 0.497 157 I N -0.383 120.210 120.570 0.039 0.000 2.686 157 I HA 0.288 4.458 4.170 -0.000 0.000 0.295 157 I C -1.835 174.290 176.117 0.014 0.000 1.114 157 I CA -1.745 59.555 61.300 0.000 0.000 1.038 157 I CB 2.700 40.696 38.000 -0.007 0.000 1.238 157 I HN -0.140 nan 8.210 nan 0.000 0.420 158 P HA -0.035 nan 4.420 nan 0.000 0.221 158 P C -0.514 176.584 177.300 -0.338 0.000 1.150 158 P CA 1.242 64.204 63.100 -0.229 0.000 0.800 158 P CB 0.092 31.563 31.700 -0.381 0.000 0.787 159 H N -1.316 117.734 119.070 -0.034 0.000 2.616 159 H HA 0.461 5.016 4.556 -0.000 0.000 0.353 159 H C 0.146 175.429 175.328 -0.075 0.000 1.170 159 H CA -0.846 55.166 56.048 -0.060 0.000 1.212 159 H CB 0.889 30.597 29.762 -0.089 0.000 1.653 159 H HN -0.089 nan 8.280 nan 0.000 0.537 160 E N 1.813 122.067 120.200 0.091 0.000 2.202 160 E HA 0.278 4.628 4.350 -0.000 0.000 0.272 160 E C -0.378 176.286 176.600 0.106 0.000 0.951 160 E CA -0.831 55.618 56.400 0.082 0.000 0.813 160 E CB 1.713 31.436 29.700 0.037 0.000 1.151 160 E HN 0.723 nan 8.360 nan 0.000 0.398 161 H N -1.474 117.553 119.070 -0.072 0.000 2.984 161 H HA 0.271 4.827 4.556 -0.001 0.000 0.277 161 H C -0.094 175.291 175.328 0.095 0.000 1.502 161 H CA -0.648 55.423 56.048 0.038 0.000 1.195 161 H CB 0.779 30.562 29.762 0.035 0.000 1.866 161 H HN 0.457 nan 8.280 nan 0.000 0.594 162 S N -0.769 114.982 115.700 0.084 0.000 2.512 162 S HA 0.170 4.640 4.470 -0.000 0.000 0.216 162 S C 0.104 174.734 174.600 0.050 0.000 1.006 162 S CA -0.522 57.634 58.200 -0.074 0.000 0.915 162 S CB -0.401 62.709 63.200 -0.150 0.000 0.824 162 S HN 0.296 nan 8.310 nan 0.000 0.497 163 F N 3.016 123.323 119.950 0.595 0.000 2.659 163 F HA 0.394 4.921 4.527 -0.000 0.000 0.356 163 F C 0.310 176.476 175.800 0.610 0.000 1.273 163 F CA -0.359 58.090 58.000 0.749 0.000 1.243 163 F CB -0.719 38.828 39.000 0.912 0.000 1.683 163 F HN 0.135 nan 8.300 nan 0.000 0.679 164 L N 2.896 124.399 121.223 0.466 0.000 2.375 164 L HA 0.306 4.646 4.340 -0.000 0.000 0.268 164 L C -1.229 175.811 176.870 0.284 0.000 1.058 164 L CA -1.801 53.222 54.840 0.306 0.000 0.803 164 L CB 1.379 43.510 42.059 0.120 0.000 1.212 164 L HN 0.056 nan 8.230 nan 0.000 0.451 165 P HA -0.121 nan 4.420 nan 0.000 0.219 165 P C 1.337 178.688 177.300 0.085 0.000 1.150 165 P CA 0.976 64.155 63.100 0.131 0.000 0.814 165 P CB 0.195 31.965 31.700 0.116 0.000 0.787 166 S N -2.081 113.657 115.700 0.064 0.000 2.447 166 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 166 S C 1.755 176.341 174.600 -0.022 0.000 1.006 166 S CA 1.239 59.447 58.200 0.013 0.000 0.957 166 S CB -1.039 62.162 63.200 0.001 0.000 0.773 166 S HN 0.054 nan 8.310 nan 0.000 0.507 167 S N 0.921 116.608 115.700 -0.021 0.000 2.291 167 S HA 0.205 4.674 4.470 -0.000 0.000 0.185 167 S C 0.168 174.653 174.600 -0.192 0.000 0.996 167 S CA -0.060 58.035 58.200 -0.175 0.000 0.997 167 S CB -0.819 62.193 63.200 -0.314 0.000 0.899 167 S HN 0.540 nan 8.310 nan 0.000 0.493 168 Y N 3.074 123.383 120.300 0.013 0.000 2.823 168 Y HA 0.150 4.700 4.550 -0.000 0.000 0.345 168 Y C 0.826 176.710 175.900 -0.026 0.000 1.154 168 Y CA -0.106 57.995 58.100 0.003 0.000 2.010 168 Y CB -0.698 37.772 38.460 0.017 0.000 2.099 168 Y HN -0.043 nan 8.280 nan 0.000 0.409 169 R N 0.959 121.484 120.500 0.042 0.000 2.389 169 R HA 0.310 4.650 4.340 -0.000 0.000 0.295 169 R C 1.154 177.466 176.300 0.021 0.000 1.075 169 R CA 0.423 56.536 56.100 0.021 0.000 1.005 169 R CB 0.724 31.018 30.300 -0.010 0.000 0.987 169 R HN 0.833 nan 8.270 nan 0.000 0.452 170 G N 3.577 112.384 108.800 0.010 0.000 2.234 170 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 170 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 170 G C 0.765 175.661 174.900 -0.007 0.000 0.997 170 G CA -0.097 45.004 45.100 0.001 0.000 0.623 170 G HN 0.489 nan 8.290 nan 0.000 0.514 171 K N 1.061 121.461 120.400 0.000 0.000 2.444 171 K HA 0.154 4.473 4.320 -0.000 0.000 0.193 171 K C 0.814 177.344 176.600 -0.116 0.000 1.024 171 K CA 0.522 56.784 56.287 -0.042 0.000 1.077 171 K CB -0.142 32.347 32.500 -0.019 0.000 0.833 171 K HN 0.518 nan 8.250 nan 0.000 0.517 172 D N 1.033 121.383 120.400 -0.083 0.000 2.803 172 D HA -0.201 4.438 4.640 -0.000 0.000 0.233 172 D C -0.603 175.609 176.300 -0.147 0.000 1.182 172 D CA 0.303 54.255 54.000 -0.081 0.000 0.726 172 D CB -1.202 39.549 40.800 -0.082 0.000 0.987 172 D HN 0.195 nan 8.370 nan 0.000 0.412 173 L N 1.727 122.812 121.223 -0.231 0.000 2.727 173 L HA 0.147 4.487 4.340 -0.000 0.000 0.237 173 L C 1.509 178.318 176.870 -0.102 0.000 1.370 173 L CA -0.138 54.383 54.840 -0.531 0.000 1.248 173 L CB -0.216 41.466 42.059 -0.629 0.000 1.556 173 L HN 0.154 nan 8.230 nan 0.000 0.420 174 Q N 0.548 120.416 119.800 0.112 0.000 2.396 174 Q HA 0.105 4.445 4.340 -0.000 0.000 0.221 174 Q C 0.614 176.681 176.000 0.112 0.000 1.025 174 Q CA -0.667 55.255 55.803 0.198 0.000 0.946 174 Q CB 1.050 30.003 28.738 0.360 0.000 1.224 174 Q HN 0.296 nan 8.270 nan 0.000 0.539 175 E N 1.139 121.296 120.200 -0.071 0.000 3.599 175 E HA -0.322 4.028 4.350 -0.000 0.000 0.411 175 E C 0.329 176.891 176.600 -0.064 0.000 1.613 175 E CA 1.894 58.166 56.400 -0.213 0.000 1.723 175 E CB -0.834 28.475 29.700 -0.652 0.000 1.589 175 E HN 0.971 nan 8.360 nan 0.000 0.417 176 N N 0.516 119.072 118.700 -0.240 0.000 2.497 176 N HA 0.054 4.794 4.740 -0.000 0.000 0.284 176 N C -0.870 174.639 175.510 -0.003 0.000 1.459 176 N CA -0.190 52.760 53.050 -0.167 0.000 0.899 176 N CB -0.267 38.118 38.487 -0.169 0.000 1.316 176 N HN 0.102 nan 8.380 nan 0.000 0.500 177 Y N 0.427 120.905 120.300 0.297 0.000 2.357 177 Y HA 0.162 4.712 4.550 -0.001 0.000 0.340 177 Y C 1.218 177.322 175.900 0.340 0.000 1.260 177 Y CA -1.087 57.169 58.100 0.261 0.000 1.425 177 Y CB 0.515 39.087 38.460 0.186 0.000 1.326 177 Y HN 0.103 nan 8.280 nan 0.000 0.580 178 c N 5.431 124.293 118.600 0.436 0.000 2.555 178 c HA 0.435 5.005 4.570 -0.000 0.000 0.385 178 c C 0.480 174.744 174.090 0.289 0.000 1.296 178 c CA -0.651 55.844 56.329 0.278 0.000 1.757 178 c CB -1.482 41.131 42.510 0.172 0.000 2.445 178 c HN 0.587 nan 8.230 nan 0.000 0.571 179 R N 2.508 123.058 120.500 0.083 0.000 2.888 179 R HA 0.445 4.785 4.340 -0.000 0.000 0.264 179 R C -0.901 175.119 176.300 -0.467 0.000 1.045 179 R CA -0.755 55.250 56.100 -0.159 0.000 0.962 179 R CB 1.415 31.455 30.300 -0.434 0.000 1.210 179 R HN 0.584 nan 8.270 nan 0.000 0.479 180 N N 1.099 119.628 118.700 -0.284 0.000 2.727 180 N HA 0.299 5.038 4.740 -0.000 0.000 0.252 180 N C -2.259 173.209 175.510 -0.070 0.000 1.283 180 N CA -1.737 51.245 53.050 -0.113 0.000 0.782 180 N CB 1.150 39.685 38.487 0.079 0.000 1.199 180 N HN 0.094 nan 8.380 nan 0.000 0.520 181 P HA -0.045 nan 4.420 nan 0.000 0.214 181 P C 0.851 178.193 177.300 0.069 0.000 1.162 181 P CA 1.056 64.046 63.100 -0.183 0.000 0.879 181 P CB 0.395 31.708 31.700 -0.645 0.000 0.786 182 R N -1.199 119.403 120.500 0.169 0.000 2.323 182 R HA 0.191 4.531 4.340 -0.000 0.000 0.198 182 R C 1.350 177.747 176.300 0.163 0.000 0.988 182 R CA 0.846 57.083 56.100 0.229 0.000 1.041 182 R CB -1.394 29.067 30.300 0.268 0.000 0.926 182 R HN 0.282 nan 8.270 nan 0.000 0.476 183 G N 1.920 110.805 108.800 0.143 0.000 2.198 183 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.260 183 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.260 183 G C -0.020 174.940 174.900 0.100 0.000 1.025 183 G CA 0.354 45.520 45.100 0.109 0.000 0.769 183 G HN 0.412 nan 8.290 nan 0.000 0.507 184 E N -0.337 119.934 120.200 0.118 0.000 2.447 184 E HA 0.086 4.436 4.350 -0.000 0.000 0.259 184 E C 1.173 177.808 176.600 0.058 0.000 1.196 184 E CA 0.048 56.489 56.400 0.068 0.000 0.995 184 E CB 0.425 30.133 29.700 0.013 0.000 0.974 184 E HN 0.330 nan 8.360 nan 0.000 0.465 185 E N 0.968 121.185 120.200 0.028 0.000 2.047 185 E HA -0.136 4.213 4.350 -0.000 0.000 0.191 185 E C 2.060 178.676 176.600 0.026 0.000 0.987 185 E CA 1.170 57.584 56.400 0.023 0.000 0.799 185 E CB -0.600 29.105 29.700 0.009 0.000 0.752 185 E HN 0.801 nan 8.360 nan 0.000 0.449 186 G N 1.003 109.815 108.800 0.020 0.000 2.503 186 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.221 186 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.221 186 G C 0.913 175.849 174.900 0.059 0.000 1.131 186 G CA 1.465 46.582 45.100 0.028 0.000 0.756 186 G HN 0.629 nan 8.290 nan 0.000 0.572 187 G N -1.295 107.566 108.800 0.102 0.000 2.526 187 G HA2 0.039 3.999 3.960 -0.000 0.000 0.250 187 G HA3 0.039 3.999 3.960 -0.000 0.000 0.250 187 G C -2.958 172.042 174.900 0.168 0.000 1.289 187 G CA -0.503 44.649 45.100 0.088 0.000 0.947 187 G HN 0.315 nan 8.290 nan 0.000 0.517 188 P HA 0.304 nan 4.420 nan 0.000 0.264 188 P C 0.148 177.515 177.300 0.113 0.000 1.183 188 P CA 0.764 63.863 63.100 -0.002 0.000 0.763 188 P CB 0.183 31.767 31.700 -0.194 0.000 0.807 189 W N 2.150 123.462 121.300 0.020 0.000 3.069 189 W HA 0.670 5.330 4.660 -0.001 0.000 0.390 189 W C -1.411 175.127 176.519 0.033 0.000 1.130 189 W CA -0.884 56.456 57.345 -0.007 0.000 1.138 189 W CB 0.388 29.837 29.460 -0.018 0.000 1.497 189 W HN 0.656 nan 8.180 nan 0.000 0.600 190 c N -1.144 117.498 118.600 0.070 0.000 3.275 190 c HA 0.691 5.261 4.570 -0.000 0.000 0.340 190 c C -1.447 172.479 174.090 -0.273 0.000 1.366 190 c CA -0.952 55.145 56.329 -0.388 0.000 1.227 190 c CB 0.917 43.245 42.510 -0.303 0.000 1.512 190 c HN 0.522 nan 8.230 nan 0.000 0.461 191 F N 2.355 122.023 119.950 -0.469 0.000 2.421 191 F HA 0.472 4.998 4.527 -0.001 0.000 0.358 191 F C 1.378 177.034 175.800 -0.241 0.000 1.115 191 F CA 0.471 58.286 58.000 -0.309 0.000 1.160 191 F CB 1.298 40.023 39.000 -0.458 0.000 1.123 191 F HN 0.718 nan 8.300 nan 0.000 0.508 192 T N 1.993 116.555 114.554 0.014 0.000 2.932 192 T HA 0.010 4.359 4.350 -0.000 0.000 0.312 192 T C 1.206 176.009 174.700 0.171 0.000 1.071 192 T CA 0.129 62.259 62.100 0.050 0.000 1.128 192 T CB 0.654 69.545 68.868 0.038 0.000 0.984 192 T HN 0.715 nan 8.240 nan 0.000 0.549 193 S N 1.758 117.520 115.700 0.103 0.000 2.593 193 S HA 0.012 4.482 4.470 -0.000 0.000 0.217 193 S C 0.566 175.226 174.600 0.100 0.000 0.966 193 S CA -0.387 57.872 58.200 0.099 0.000 0.914 193 S CB -0.418 62.804 63.200 0.037 0.000 0.776 193 S HN 0.750 nan 8.310 nan 0.000 0.523 194 N N 2.171 120.948 118.700 0.129 0.000 2.408 194 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 194 N C -2.252 173.339 175.510 0.135 0.000 1.064 194 N CA -1.998 51.108 53.050 0.094 0.000 0.952 194 N CB 1.260 39.789 38.487 0.070 0.000 1.093 194 N HN -0.072 nan 8.380 nan 0.000 0.490 195 P HA -0.155 nan 4.420 nan 0.000 0.220 195 P C 0.219 177.547 177.300 0.046 0.000 1.144 195 P CA 1.070 64.120 63.100 -0.083 0.000 0.800 195 P CB 0.226 31.873 31.700 -0.088 0.000 0.772 196 E N -1.195 119.055 120.200 0.082 0.000 2.481 196 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 196 E C 0.255 176.927 176.600 0.121 0.000 1.047 196 E CA 0.344 56.795 56.400 0.084 0.000 0.867 196 E CB 0.103 29.829 29.700 0.044 0.000 0.858 196 E HN 0.137 nan 8.360 nan 0.000 0.513 197 V N 2.253 122.284 119.914 0.195 0.000 2.447 197 V HA 0.240 4.360 4.120 -0.000 0.000 0.292 197 V C 1.117 177.297 176.094 0.144 0.000 1.021 197 V CA -0.772 61.603 62.300 0.124 0.000 0.850 197 V CB 2.345 34.180 31.823 0.020 0.000 1.005 197 V HN -0.060 nan 8.190 nan 0.000 0.426 198 R N 2.583 123.118 120.500 0.059 0.000 2.096 198 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 198 R C 0.449 176.702 176.300 -0.077 0.000 1.134 198 R CA 2.131 58.128 56.100 -0.172 0.000 0.917 198 R CB 0.010 30.474 30.300 0.273 0.000 0.832 198 R HN 0.794 nan 8.270 nan 0.000 0.430 199 Y N -2.590 117.564 120.300 -0.243 0.000 2.818 199 Y HA 0.690 5.240 4.550 -0.000 0.000 0.322 199 Y C -1.053 174.740 175.900 -0.180 0.000 1.323 199 Y CA -1.763 56.146 58.100 -0.317 0.000 1.090 199 Y CB 1.164 39.236 38.460 -0.646 0.000 1.328 199 Y HN 0.109 nan 8.280 nan 0.000 0.482 200 E N 0.217 120.247 120.200 -0.284 0.000 2.419 200 E HA 0.434 4.784 4.350 -0.000 0.000 0.285 200 E C -2.012 174.575 176.600 -0.021 0.000 1.079 200 E CA -0.683 55.537 56.400 -0.300 0.000 0.864 200 E CB 2.372 31.946 29.700 -0.210 0.000 1.216 200 E HN 0.674 nan 8.360 nan 0.000 0.428 201 V N 1.668 121.563 119.914 -0.031 0.000 3.096 201 V HA 0.114 4.234 4.120 -0.000 0.000 0.306 201 V C 0.210 176.319 176.094 0.025 0.000 1.088 201 V CA -0.106 62.231 62.300 0.062 0.000 1.129 201 V CB 0.814 32.646 31.823 0.014 0.000 1.014 201 V HN 0.698 nan 8.190 nan 0.000 0.486 202 c N 2.564 121.179 118.600 0.025 0.000 2.355 202 c HA 0.317 4.887 4.570 -0.000 0.000 0.332 202 c C 0.477 174.541 174.090 -0.043 0.000 1.255 202 c CA -0.752 55.569 56.329 -0.014 0.000 1.792 202 c CB 0.756 43.252 42.510 -0.023 0.000 2.300 202 c HN 0.894 nan 8.230 nan 0.000 0.515 203 D N 2.275 122.652 120.400 -0.039 0.000 2.551 203 D HA 0.358 4.997 4.640 -0.000 0.000 0.223 203 D C -0.417 175.846 176.300 -0.061 0.000 1.144 203 D CA 0.339 54.314 54.000 -0.043 0.000 1.025 203 D CB -0.238 40.545 40.800 -0.028 0.000 1.085 203 D HN 0.388 nan 8.370 nan 0.000 0.506 204 I N 3.315 123.824 120.570 -0.102 0.000 2.378 204 I HA 0.327 4.496 4.170 -0.000 0.000 0.291 204 I C -1.857 174.195 176.117 -0.109 0.000 0.992 204 I CA -2.254 58.960 61.300 -0.143 0.000 1.154 204 I CB 1.751 39.555 38.000 -0.327 0.000 1.315 204 I HN 0.124 nan 8.210 nan 0.000 0.448 205 P HA 0.039 nan 4.420 nan 0.000 0.266 205 P C -0.793 176.483 177.300 -0.040 0.000 1.195 205 P CA -0.263 62.811 63.100 -0.042 0.000 0.768 205 P CB 0.408 32.094 31.700 -0.023 0.000 0.838 206 Q N 0.928 120.712 119.800 -0.027 0.000 2.306 206 Q HA 0.096 4.436 4.340 -0.000 0.000 0.241 206 Q C 0.933 176.930 176.000 -0.006 0.000 0.948 206 Q CA -0.092 55.701 55.803 -0.017 0.000 0.886 206 Q CB 0.941 29.671 28.738 -0.012 0.000 1.227 206 Q HN 0.544 nan 8.270 nan 0.000 0.457 207 c N 0.194 118.795 118.600 0.003 0.000 2.450 207 c HA -0.061 4.509 4.570 -0.000 0.000 0.279 207 c C 1.831 175.924 174.090 0.005 0.000 1.335 207 c CA 0.866 57.200 56.329 0.008 0.000 1.749 207 c CB -0.539 41.980 42.510 0.016 0.000 1.963 207 c HN 0.804 nan 8.230 nan 0.000 0.501 208 S N 1.442 117.145 115.700 0.004 0.000 2.519 208 S HA 0.131 4.600 4.470 -0.000 0.000 0.245 208 S C 0.788 175.388 174.600 -0.000 0.000 1.152 208 S CA -0.097 58.104 58.200 0.003 0.000 1.175 208 S CB -0.505 62.697 63.200 0.004 0.000 0.829 208 S HN 0.685 nan 8.310 nan 0.000 0.472 209 E N 1.449 121.648 120.200 -0.003 0.000 4.230 209 E HA -0.282 4.068 4.350 -0.000 0.000 0.537 209 E C 0.500 177.097 176.600 -0.006 0.000 1.478 209 E CA 1.180 57.576 56.400 -0.006 0.000 3.513 209 E CB -1.083 28.613 29.700 -0.006 0.000 1.357 209 E HN 0.552 nan 8.360 nan 0.000 0.325 210 V N 0.000 119.910 119.914 -0.006 0.000 2.409 210 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 210 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 210 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556