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 3i9y_1_A DATA FIRST_RESID 50 DATA SEQUENCE SAMIEARQVS ELSTRIISSV QMLSNAQNEQ ERKEAGRVLF EQLESLLTHI DATA SEQUENCE KELGGESFDS KLLDALESNV QNVINNLAEL GVTVERKLWL AKEIDTRVEE DATA SEQUENCE MRLLSEELEQ LTRTXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXLDLTERL HELHLLAFKM LNQIEEARTL TNVDRIQQIQ TAFENNLKIM DATA SEQUENCE KRRVLAVEDP TRSKQMSQLL TELGKRQVVF TILLQQYENN EQSQQLMQKT DATA SEQUENCE LELFSELNST VNKLVDDS 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 50 S HA 0.000 nan 4.470 nan 0.000 0.327 50 S C 0.000 174.610 174.600 0.017 0.000 1.055 50 S CA 0.000 58.207 58.200 0.012 0.000 1.107 50 S CB 0.000 63.209 63.200 0.014 0.000 0.593 51 A N 2.670 125.500 122.820 0.017 0.000 1.929 51 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 51 A C 2.150 179.741 177.584 0.012 0.000 1.176 51 A CA 1.560 53.610 52.037 0.021 0.000 0.628 51 A CB -0.771 18.242 19.000 0.022 0.000 0.816 51 A HN 0.713 nan 8.150 nan 0.000 0.444 52 M N -0.460 119.144 119.600 0.006 0.000 2.159 52 M HA -0.089 4.390 4.480 -0.000 0.000 0.263 52 M C 1.812 178.104 176.300 -0.013 0.000 1.063 52 M CA 1.747 57.046 55.300 -0.002 0.000 1.110 52 M CB -0.344 32.255 32.600 -0.002 0.000 1.374 52 M HN 0.385 nan 8.290 nan 0.000 0.411 53 I N 0.599 121.162 120.570 -0.012 0.000 2.179 53 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 53 I C 2.378 178.465 176.117 -0.050 0.000 1.088 53 I CA 1.180 62.465 61.300 -0.025 0.000 1.357 53 I CB -0.485 37.509 38.000 -0.011 0.000 1.051 53 I HN 0.318 nan 8.210 nan 0.000 0.409 54 E N 0.889 121.079 120.200 -0.016 0.000 2.077 54 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 54 E C 2.272 178.854 176.600 -0.030 0.000 0.989 54 E CA 1.482 57.879 56.400 -0.005 0.000 0.800 54 E CB -0.410 29.329 29.700 0.065 0.000 0.746 54 E HN 0.497 nan 8.360 nan 0.000 0.452 55 A N 1.269 124.080 122.820 -0.015 0.000 1.930 55 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 55 A C 2.194 179.758 177.584 -0.034 0.000 1.175 55 A CA 1.297 53.328 52.037 -0.011 0.000 0.627 55 A CB -0.351 18.649 19.000 0.001 0.000 0.815 55 A HN 0.099 nan 8.150 nan 0.000 0.443 56 R N -0.755 119.712 120.500 -0.055 0.000 2.066 56 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 56 R C 2.497 178.736 176.300 -0.102 0.000 1.131 56 R CA 1.652 57.714 56.100 -0.064 0.000 0.955 56 R CB -0.330 29.932 30.300 -0.063 0.000 0.851 56 R HN 0.664 nan 8.270 nan 0.000 0.432 57 Q N 0.033 119.724 119.800 -0.182 0.000 2.084 57 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 57 Q C 2.205 178.106 176.000 -0.164 0.000 0.978 57 Q CA 1.562 57.190 55.803 -0.292 0.000 0.844 57 Q CB -0.042 28.276 28.738 -0.701 0.000 0.898 57 Q HN 0.157 nan 8.270 nan 0.000 0.426 58 V N 0.266 120.130 119.914 -0.084 0.000 2.332 58 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 58 V C 2.330 178.431 176.094 0.012 0.000 1.055 58 V CA 1.999 64.314 62.300 0.024 0.000 1.038 58 V CB -0.646 31.212 31.823 0.060 0.000 0.651 58 V HN 0.385 nan 8.190 nan 0.000 0.450 59 S N -1.030 114.661 115.700 -0.014 0.000 2.383 59 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 59 S C 2.096 176.661 174.600 -0.057 0.000 1.026 59 S CA 1.690 59.878 58.200 -0.020 0.000 0.981 59 S CB -0.266 62.921 63.200 -0.022 0.000 0.818 59 S HN 0.648 nan 8.310 nan 0.000 0.472 60 E N 0.446 120.606 120.200 -0.066 0.000 2.158 60 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 60 E C 2.071 178.619 176.600 -0.087 0.000 0.982 60 E CA 0.596 56.950 56.400 -0.076 0.000 0.823 60 E CB -0.166 29.492 29.700 -0.071 0.000 0.766 60 E HN 0.540 nan 8.360 nan 0.000 0.468 61 L N 0.491 121.673 121.223 -0.068 0.000 2.141 61 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 61 L C 2.555 179.331 176.870 -0.157 0.000 1.094 61 L CA 0.714 55.519 54.840 -0.058 0.000 0.763 61 L CB -0.175 41.895 42.059 0.019 0.000 0.908 61 L HN 0.029 nan 8.230 nan 0.000 0.437 62 S N -0.818 114.759 115.700 -0.206 0.000 2.353 62 S HA -0.254 4.215 4.470 -0.000 0.000 0.222 62 S C 2.103 176.351 174.600 -0.586 0.000 1.035 62 S CA 2.091 59.957 58.200 -0.557 0.000 1.025 62 S CB -0.526 62.487 63.200 -0.312 0.000 0.902 62 S HN 0.616 nan 8.310 nan 0.000 0.440 63 T N 1.419 115.789 114.554 -0.306 0.000 2.833 63 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 63 T C 1.765 176.344 174.700 -0.202 0.000 1.054 63 T CA 1.113 63.072 62.100 -0.234 0.000 1.135 63 T CB -0.220 68.567 68.868 -0.135 0.000 0.869 63 T HN 0.286 nan 8.240 nan 0.000 0.466 64 R N -0.034 120.363 120.500 -0.172 0.000 2.096 64 R HA 0.170 4.509 4.340 -0.000 0.000 0.235 64 R C 2.542 178.758 176.300 -0.140 0.000 1.127 64 R CA 1.607 57.632 56.100 -0.125 0.000 0.968 64 R CB -0.417 29.833 30.300 -0.083 0.000 0.861 64 R HN 0.448 nan 8.270 nan 0.000 0.440 65 I N 0.337 120.776 120.570 -0.218 0.000 2.252 65 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 65 I C 2.085 178.097 176.117 -0.175 0.000 1.102 65 I CA 1.209 62.406 61.300 -0.171 0.000 1.385 65 I CB -0.119 37.763 38.000 -0.197 0.000 1.064 65 I HN 0.138 nan 8.210 nan 0.000 0.414 66 I N 0.068 120.452 120.570 -0.309 0.000 2.208 66 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 66 I C 2.588 178.651 176.117 -0.089 0.000 1.097 66 I CA 1.387 62.577 61.300 -0.184 0.000 1.363 66 I CB -0.211 37.663 38.000 -0.211 0.000 1.051 66 I HN 0.152 nan 8.210 nan 0.000 0.413 67 S N 0.037 115.683 115.700 -0.091 0.000 2.356 67 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 67 S C 2.153 176.731 174.600 -0.035 0.000 1.032 67 S CA 1.622 59.790 58.200 -0.054 0.000 1.005 67 S CB -0.227 62.942 63.200 -0.051 0.000 0.867 67 S HN 0.389 nan 8.310 nan 0.000 0.449 68 S N 1.145 116.825 115.700 -0.033 0.000 2.400 68 S HA -0.074 4.396 4.470 -0.000 0.000 0.232 68 S C 1.921 176.523 174.600 0.003 0.000 1.025 68 S CA 0.848 59.043 58.200 -0.009 0.000 0.993 68 S CB -0.389 62.814 63.200 0.005 0.000 0.808 68 S HN 0.297 nan 8.310 nan 0.000 0.478 69 V N 1.889 121.807 119.914 0.007 0.000 2.427 69 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 69 V C 2.392 178.489 176.094 0.006 0.000 1.051 69 V CA 1.648 63.962 62.300 0.023 0.000 1.048 69 V CB -0.617 31.233 31.823 0.045 0.000 0.666 69 V HN 0.546 nan 8.190 nan 0.000 0.456 70 Q N -1.389 118.408 119.800 -0.006 0.000 2.119 70 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 70 Q C 2.300 178.292 176.000 -0.013 0.000 0.972 70 Q CA 1.182 56.978 55.803 -0.010 0.000 0.847 70 Q CB -0.247 28.481 28.738 -0.015 0.000 0.903 70 Q HN 0.423 nan 8.270 nan 0.000 0.433 71 M N 0.509 120.101 119.600 -0.013 0.000 2.086 71 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 71 M C 2.236 178.527 176.300 -0.015 0.000 1.067 71 M CA 1.184 56.476 55.300 -0.014 0.000 1.116 71 M CB -0.913 31.680 32.600 -0.011 0.000 1.348 71 M HN 0.276 nan 8.290 nan 0.000 0.407 72 L N 0.312 121.529 121.223 -0.009 0.000 2.017 72 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 72 L C 2.541 179.398 176.870 -0.021 0.000 1.073 72 L CA 2.236 57.069 54.840 -0.012 0.000 0.745 72 L CB -0.763 41.298 42.059 0.002 0.000 0.894 72 L HN 0.435 nan 8.230 nan 0.000 0.432 73 S N -1.279 114.411 115.700 -0.017 0.000 2.555 73 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 73 S C 1.371 175.953 174.600 -0.031 0.000 0.978 73 S CA 0.729 58.915 58.200 -0.024 0.000 0.934 73 S CB -0.671 62.518 63.200 -0.018 0.000 0.766 73 S HN 0.587 nan 8.310 nan 0.000 0.533 74 N N 1.761 120.444 118.700 -0.029 0.000 2.230 74 N HA 0.388 5.128 4.740 -0.000 0.000 0.202 74 N C 0.131 175.618 175.510 -0.039 0.000 1.119 74 N CA 0.404 53.435 53.050 -0.032 0.000 0.851 74 N CB 0.610 39.082 38.487 -0.026 0.000 0.990 74 N HN 0.551 nan 8.380 nan 0.000 0.497 75 A N 0.490 123.283 122.820 -0.045 0.000 2.477 75 A HA 0.103 4.423 4.320 -0.000 0.000 0.246 75 A C 0.942 178.484 177.584 -0.070 0.000 1.078 75 A CA 0.149 52.153 52.037 -0.056 0.000 0.770 75 A CB 0.405 19.366 19.000 -0.065 0.000 1.011 75 A HN 0.260 nan 8.150 nan 0.000 0.494 76 Q N 0.356 120.115 119.800 -0.068 0.000 2.319 76 Q HA 0.108 4.448 4.340 -0.000 0.000 0.209 76 Q C -0.414 175.528 176.000 -0.097 0.000 0.884 76 Q CA 0.574 56.332 55.803 -0.075 0.000 0.938 76 Q CB 0.260 28.965 28.738 -0.054 0.000 1.098 76 Q HN 0.973 nan 8.270 nan 0.000 0.517 77 N N -2.469 116.166 118.700 -0.108 0.000 3.106 77 N HA 0.083 4.822 4.740 -0.000 0.000 0.253 77 N C -0.108 175.315 175.510 -0.144 0.000 1.506 77 N CA -0.604 52.367 53.050 -0.132 0.000 0.876 77 N CB 0.397 38.831 38.487 -0.089 0.000 1.452 77 N HN -0.362 nan 8.380 nan 0.000 0.542 78 E N -0.001 120.102 120.200 -0.161 0.000 2.077 78 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 78 E C 1.239 177.789 176.600 -0.084 0.000 0.989 78 E CA 1.397 57.709 56.400 -0.146 0.000 0.800 78 E CB -0.138 29.493 29.700 -0.115 0.000 0.746 78 E HN 0.721 nan 8.360 nan 0.000 0.452 79 Q N 0.385 120.148 119.800 -0.061 0.000 2.079 79 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 79 Q C 1.883 177.859 176.000 -0.040 0.000 0.974 79 Q CA 1.334 57.113 55.803 -0.040 0.000 0.840 79 Q CB 0.108 28.829 28.738 -0.029 0.000 0.898 79 Q HN 0.284 nan 8.270 nan 0.000 0.430 80 E N -0.289 119.882 120.200 -0.048 0.000 2.150 80 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 80 E C 1.977 178.550 176.600 -0.045 0.000 0.985 80 E CA 0.604 56.979 56.400 -0.042 0.000 0.814 80 E CB -0.005 29.668 29.700 -0.045 0.000 0.752 80 E HN 0.203 nan 8.360 nan 0.000 0.466 81 R N 1.338 121.799 120.500 -0.065 0.000 2.066 81 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 81 R C 1.975 178.249 176.300 -0.044 0.000 1.131 81 R CA 1.305 57.364 56.100 -0.068 0.000 0.955 81 R CB 0.121 30.356 30.300 -0.108 0.000 0.851 81 R HN -0.033 nan 8.270 nan 0.000 0.432 82 K N 0.019 120.394 120.400 -0.043 0.000 2.097 82 K HA -0.190 4.129 4.320 -0.000 0.000 0.205 82 K C 2.015 178.605 176.600 -0.017 0.000 1.050 82 K CA 1.547 57.817 56.287 -0.028 0.000 0.938 82 K CB -0.056 32.429 32.500 -0.025 0.000 0.718 82 K HN 0.154 nan 8.250 nan 0.000 0.442 83 E N 1.433 121.624 120.200 -0.015 0.000 2.047 83 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 83 E C 1.764 178.366 176.600 0.003 0.000 0.987 83 E CA 1.533 57.930 56.400 -0.005 0.000 0.799 83 E CB -0.205 29.491 29.700 -0.007 0.000 0.752 83 E HN 0.221 nan 8.360 nan 0.000 0.449 84 A N 0.170 122.988 122.820 -0.003 0.000 2.019 84 A HA -0.010 4.309 4.320 -0.000 0.000 0.219 84 A C 2.385 179.984 177.584 0.025 0.000 1.164 84 A CA 1.645 53.686 52.037 0.007 0.000 0.644 84 A CB -1.157 17.841 19.000 -0.003 0.000 0.805 84 A HN 0.417 nan 8.150 nan 0.000 0.449 85 G N -0.791 108.020 108.800 0.019 0.000 2.430 85 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 85 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 85 G C 1.681 176.622 174.900 0.068 0.000 1.146 85 G CA 0.799 45.922 45.100 0.037 0.000 0.793 85 G HN 0.563 nan 8.290 nan 0.000 0.537 86 R N 0.488 121.016 120.500 0.047 0.000 2.062 86 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 86 R C 2.755 179.130 176.300 0.125 0.000 1.128 86 R CA 1.754 57.897 56.100 0.071 0.000 0.960 86 R CB -0.458 29.865 30.300 0.038 0.000 0.855 86 R HN 0.317 nan 8.270 nan 0.000 0.432 87 V N 0.338 120.300 119.914 0.079 0.000 2.407 87 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 87 V C 2.062 178.213 176.094 0.095 0.000 1.055 87 V CA 1.759 64.106 62.300 0.077 0.000 1.049 87 V CB -0.598 31.251 31.823 0.042 0.000 0.662 87 V HN 0.351 nan 8.190 nan 0.000 0.455 88 L N -0.357 120.929 121.223 0.106 0.000 2.093 88 L HA 0.032 4.371 4.340 -0.000 0.000 0.208 88 L C 2.231 179.196 176.870 0.158 0.000 1.085 88 L CA 2.443 57.347 54.840 0.107 0.000 0.755 88 L CB -0.902 41.218 42.059 0.101 0.000 0.904 88 L HN 0.433 nan 8.230 nan 0.000 0.435 89 F N 0.299 120.264 119.950 0.025 0.000 2.186 89 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 89 F C 2.311 178.125 175.800 0.024 0.000 1.090 89 F CA 1.653 59.669 58.000 0.026 0.000 1.307 89 F CB -0.129 38.882 39.000 0.019 0.000 1.019 89 F HN 0.183 nan 8.300 nan 0.000 0.489 90 E N -0.219 120.071 120.200 0.150 0.000 2.077 90 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 90 E C 2.152 178.703 176.600 -0.082 0.000 0.989 90 E CA 1.463 57.864 56.400 0.002 0.000 0.800 90 E CB -0.145 29.596 29.700 0.069 0.000 0.746 90 E HN 0.609 nan 8.360 nan 0.000 0.452 91 Q N 0.168 119.952 119.800 -0.027 0.000 2.119 91 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 91 Q C 2.294 178.273 176.000 -0.036 0.000 0.972 91 Q CA 0.752 56.544 55.803 -0.018 0.000 0.847 91 Q CB -0.058 28.681 28.738 0.002 0.000 0.903 91 Q HN 0.188 nan 8.270 nan 0.000 0.433 92 L N 1.015 122.200 121.223 -0.064 0.000 2.056 92 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 92 L C 2.143 178.912 176.870 -0.169 0.000 1.078 92 L CA 1.899 56.703 54.840 -0.061 0.000 0.749 92 L CB -0.312 41.713 42.059 -0.055 0.000 0.901 92 L HN 0.129 nan 8.230 nan 0.000 0.433 93 E N -0.741 119.255 120.200 -0.340 0.000 2.085 93 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 93 E C 2.054 178.537 176.600 -0.196 0.000 0.994 93 E CA 1.636 57.825 56.400 -0.353 0.000 0.801 93 E CB -0.089 29.294 29.700 -0.527 0.000 0.743 93 E HN 0.606 nan 8.360 nan 0.000 0.453 94 S N 0.447 116.065 115.700 -0.137 0.000 2.368 94 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 94 S C 1.922 176.497 174.600 -0.040 0.000 1.029 94 S CA 0.964 59.106 58.200 -0.095 0.000 0.988 94 S CB -0.344 62.866 63.200 0.016 0.000 0.838 94 S HN 0.343 nan 8.310 nan 0.000 0.462 95 L N 1.412 122.653 121.223 0.030 0.000 2.079 95 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 95 L C 1.962 178.856 176.870 0.040 0.000 1.081 95 L CA 1.372 56.275 54.840 0.106 0.000 0.752 95 L CB -0.232 41.895 42.059 0.114 0.000 0.896 95 L HN 0.280 nan 8.230 nan 0.000 0.433 96 L N -0.917 120.280 121.223 -0.043 0.000 2.109 96 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 96 L C 2.686 179.501 176.870 -0.091 0.000 1.086 96 L CA 1.530 56.336 54.840 -0.057 0.000 0.760 96 L CB -0.936 41.072 42.059 -0.084 0.000 0.910 96 L HN 0.492 nan 8.230 nan 0.000 0.437 97 T N -3.636 110.814 114.554 -0.173 0.000 2.915 97 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 97 T C 1.571 176.116 174.700 -0.257 0.000 1.071 97 T CA 1.334 63.299 62.100 -0.225 0.000 1.132 97 T CB -0.429 68.266 68.868 -0.289 0.000 0.878 97 T HN 0.414 nan 8.240 nan 0.000 0.479 98 H N 0.227 119.289 119.070 -0.013 0.000 2.436 98 H HA 0.270 4.826 4.556 -0.000 0.000 0.294 98 H C 2.115 177.442 175.328 -0.001 0.000 1.048 98 H CA 0.973 57.018 56.048 -0.005 0.000 1.353 98 H CB 0.034 29.795 29.762 -0.002 0.000 1.414 98 H HN 0.244 nan 8.280 nan 0.000 0.536 99 I N 1.066 121.681 120.570 0.075 0.000 2.252 99 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 99 I C 2.342 178.471 176.117 0.021 0.000 1.102 99 I CA 1.269 62.598 61.300 0.049 0.000 1.385 99 I CB -0.704 37.312 38.000 0.027 0.000 1.064 99 I HN 0.274 nan 8.210 nan 0.000 0.414 100 K N 0.936 121.334 120.400 -0.003 0.000 2.026 100 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 100 K C 1.964 178.565 176.600 0.002 0.000 1.048 100 K CA 1.278 57.559 56.287 -0.010 0.000 0.929 100 K CB 0.094 32.576 32.500 -0.030 0.000 0.713 100 K HN 0.141 nan 8.250 nan 0.000 0.439 101 E N 1.033 121.237 120.200 0.007 0.000 2.070 101 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 101 E C 2.087 178.707 176.600 0.034 0.000 1.004 101 E CA 1.025 57.439 56.400 0.024 0.000 0.805 101 E CB -0.383 29.348 29.700 0.052 0.000 0.744 101 E HN 0.255 nan 8.360 nan 0.000 0.451 102 L N 0.280 121.529 121.223 0.044 0.000 2.042 102 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 102 L C 2.182 179.070 176.870 0.029 0.000 1.076 102 L CA 2.204 57.068 54.840 0.040 0.000 0.749 102 L CB -0.605 41.480 42.059 0.043 0.000 0.893 102 L HN 0.188 nan 8.230 nan 0.000 0.432 103 G N -2.171 106.642 108.800 0.021 0.000 2.683 103 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.213 103 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.213 103 G C 1.481 176.393 174.900 0.019 0.000 1.142 103 G CA 0.371 45.480 45.100 0.015 0.000 0.793 103 G HN 0.544 nan 8.290 nan 0.000 0.534 104 G N 0.759 109.571 108.800 0.020 0.000 2.432 104 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.219 104 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.219 104 G C 1.207 176.125 174.900 0.031 0.000 1.135 104 G CA 0.436 45.548 45.100 0.021 0.000 0.767 104 G HN 0.352 nan 8.290 nan 0.000 0.550 105 E N 0.362 120.583 120.200 0.035 0.000 2.311 105 E HA 0.244 4.593 4.350 -0.000 0.000 0.198 105 E C 0.053 176.690 176.600 0.061 0.000 1.115 105 E CA -0.087 56.339 56.400 0.044 0.000 1.140 105 E CB 0.296 30.019 29.700 0.039 0.000 1.204 105 E HN 0.230 nan 8.360 nan 0.000 0.446 106 S N -0.374 115.364 115.700 0.065 0.000 2.568 106 S HA 0.483 4.953 4.470 -0.000 0.000 0.293 106 S C -0.194 174.476 174.600 0.117 0.000 1.089 106 S CA -0.713 57.538 58.200 0.085 0.000 0.945 106 S CB 0.819 64.042 63.200 0.039 0.000 1.077 106 S HN 0.168 nan 8.310 nan 0.000 0.485 107 F N 2.426 122.377 119.950 0.002 0.000 2.592 107 F HA 0.457 4.984 4.527 -0.000 0.000 0.280 107 F C 0.593 176.393 175.800 0.000 0.000 1.083 107 F CA 0.054 58.055 58.000 0.001 0.000 1.365 107 F CB -0.184 38.817 39.000 0.001 0.000 1.100 107 F HN 0.576 nan 8.300 nan 0.000 0.633 108 D N 1.858 121.875 120.400 -0.639 0.000 2.359 108 D HA -0.035 4.605 4.640 -0.000 0.000 0.273 108 D C 1.463 177.523 176.300 -0.401 0.000 1.362 108 D CA 0.814 54.366 54.000 -0.747 0.000 1.010 108 D CB 0.825 41.385 40.800 -0.399 0.000 1.090 108 D HN 0.408 nan 8.370 nan 0.000 0.521 109 S N 3.421 118.884 115.700 -0.396 0.000 2.474 109 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 109 S C 1.648 176.160 174.600 -0.147 0.000 0.997 109 S CA 0.811 58.887 58.200 -0.208 0.000 0.949 109 S CB -0.034 63.070 63.200 -0.161 0.000 0.766 109 S HN 0.552 nan 8.310 nan 0.000 0.517 110 K N 0.788 121.091 120.400 -0.162 0.000 2.116 110 K HA 0.153 4.473 4.320 -0.000 0.000 0.203 110 K C 2.120 178.667 176.600 -0.088 0.000 1.052 110 K CA 0.816 57.039 56.287 -0.106 0.000 0.952 110 K CB -0.252 32.191 32.500 -0.096 0.000 0.729 110 K HN 0.407 nan 8.250 nan 0.000 0.446 111 L N 1.103 122.265 121.223 -0.102 0.000 2.027 111 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 111 L C 2.358 179.191 176.870 -0.062 0.000 1.074 111 L CA 1.000 55.797 54.840 -0.072 0.000 0.745 111 L CB -0.287 41.731 42.059 -0.068 0.000 0.898 111 L HN 0.241 nan 8.230 nan 0.000 0.433 112 L N -0.579 120.600 121.223 -0.074 0.000 2.191 112 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 112 L C 2.099 178.941 176.870 -0.048 0.000 1.103 112 L CA 0.919 55.726 54.840 -0.056 0.000 0.769 112 L CB -0.552 41.471 42.059 -0.059 0.000 0.908 112 L HN 0.301 nan 8.230 nan 0.000 0.438 113 D N 0.077 120.445 120.400 -0.054 0.000 2.123 113 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 113 D C 2.274 178.551 176.300 -0.039 0.000 0.976 113 D CA 1.403 55.376 54.000 -0.044 0.000 0.831 113 D CB 0.009 40.782 40.800 -0.045 0.000 0.974 113 D HN 0.283 nan 8.370 nan 0.000 0.469 114 A N 0.956 123.752 122.820 -0.040 0.000 1.902 114 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 114 A C 2.180 179.743 177.584 -0.035 0.000 1.181 114 A CA 1.025 53.040 52.037 -0.036 0.000 0.623 114 A CB -0.769 18.211 19.000 -0.033 0.000 0.818 114 A HN 0.236 nan 8.150 nan 0.000 0.443 115 L N -0.028 121.175 121.223 -0.033 0.000 2.046 115 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 115 L C 2.310 179.160 176.870 -0.034 0.000 1.077 115 L CA 2.792 57.614 54.840 -0.029 0.000 0.747 115 L CB -0.533 41.512 42.059 -0.022 0.000 0.896 115 L HN 0.531 nan 8.230 nan 0.000 0.432 116 E N -0.890 119.291 120.200 -0.033 0.000 2.072 116 E HA -0.210 4.139 4.350 -0.000 0.000 0.191 116 E C 2.319 178.897 176.600 -0.038 0.000 0.985 116 E CA 1.575 57.956 56.400 -0.033 0.000 0.801 116 E CB -0.419 29.264 29.700 -0.029 0.000 0.750 116 E HN 0.559 nan 8.360 nan 0.000 0.452 117 S N -0.275 115.402 115.700 -0.038 0.000 2.406 117 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 117 S C 1.671 176.238 174.600 -0.055 0.000 1.020 117 S CA 0.963 59.139 58.200 -0.041 0.000 0.965 117 S CB -0.475 62.703 63.200 -0.036 0.000 0.798 117 S HN 0.279 nan 8.310 nan 0.000 0.488 118 N N 1.587 120.253 118.700 -0.058 0.000 2.166 118 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 118 N C 1.772 177.216 175.510 -0.109 0.000 1.019 118 N CA 1.431 54.433 53.050 -0.080 0.000 0.856 118 N CB -0.820 37.625 38.487 -0.070 0.000 0.993 118 N HN 0.339 nan 8.380 nan 0.000 0.426 119 V N 1.623 121.486 119.914 -0.085 0.000 2.358 119 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 119 V C 2.336 178.376 176.094 -0.089 0.000 1.047 119 V CA 1.438 63.683 62.300 -0.091 0.000 1.035 119 V CB -0.491 31.298 31.823 -0.056 0.000 0.658 119 V HN 0.318 nan 8.190 nan 0.000 0.452 120 Q N -0.078 119.682 119.800 -0.067 0.000 2.124 120 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 120 Q C 2.193 178.153 176.000 -0.068 0.000 0.977 120 Q CA 1.554 57.325 55.803 -0.054 0.000 0.850 120 Q CB -0.263 28.451 28.738 -0.040 0.000 0.901 120 Q HN 0.627 nan 8.270 nan 0.000 0.429 121 N N 0.094 118.743 118.700 -0.084 0.000 2.120 121 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 121 N C 1.863 177.295 175.510 -0.130 0.000 1.024 121 N CA 0.926 53.921 53.050 -0.092 0.000 0.852 121 N CB -0.336 38.096 38.487 -0.092 0.000 1.003 121 N HN 0.038 nan 8.380 nan 0.000 0.424 122 V N 1.855 121.648 119.914 -0.202 0.000 2.307 122 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 122 V C 2.275 178.276 176.094 -0.156 0.000 1.045 122 V CA 1.147 63.270 62.300 -0.296 0.000 1.024 122 V CB -0.370 31.145 31.823 -0.514 0.000 0.651 122 V HN 0.215 nan 8.190 nan 0.000 0.449 123 I N 0.492 121.002 120.570 -0.100 0.000 2.179 123 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 123 I C 2.338 178.445 176.117 -0.018 0.000 1.088 123 I CA 1.541 62.819 61.300 -0.037 0.000 1.357 123 I CB -0.600 37.388 38.000 -0.020 0.000 1.051 123 I HN 0.366 nan 8.210 nan 0.000 0.409 124 N N 0.947 119.630 118.700 -0.029 0.000 2.223 124 N HA -0.202 4.538 4.740 -0.000 0.000 0.185 124 N C 1.613 177.116 175.510 -0.012 0.000 1.016 124 N CA 1.138 54.179 53.050 -0.015 0.000 0.863 124 N CB -0.735 37.740 38.487 -0.020 0.000 0.983 124 N HN 0.479 nan 8.380 nan 0.000 0.429 125 N N 1.288 119.971 118.700 -0.028 0.000 2.142 125 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 125 N C 1.674 177.189 175.510 0.008 0.000 1.023 125 N CA 0.664 53.703 53.050 -0.019 0.000 0.852 125 N CB -0.003 38.459 38.487 -0.042 0.000 0.998 125 N HN 0.188 nan 8.380 nan 0.000 0.424 126 L N 0.663 121.896 121.223 0.017 0.000 2.141 126 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 126 L C 2.688 179.588 176.870 0.050 0.000 1.094 126 L CA 1.053 55.924 54.840 0.051 0.000 0.763 126 L CB -0.395 41.714 42.059 0.083 0.000 0.908 126 L HN 0.175 nan 8.230 nan 0.000 0.437 127 A N -0.210 122.635 122.820 0.041 0.000 1.930 127 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 127 A C 2.271 179.873 177.584 0.031 0.000 1.176 127 A CA 1.395 53.458 52.037 0.043 0.000 0.632 127 A CB -0.344 18.677 19.000 0.035 0.000 0.819 127 A HN 0.433 nan 8.150 nan 0.000 0.445 128 E N -0.561 119.653 120.200 0.022 0.000 2.106 128 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 128 E C 1.843 178.454 176.600 0.019 0.000 0.984 128 E CA 1.111 57.521 56.400 0.018 0.000 0.806 128 E CB -0.160 29.546 29.700 0.010 0.000 0.750 128 E HN 0.417 nan 8.360 nan 0.000 0.458 129 L N 0.441 121.677 121.223 0.021 0.000 2.056 129 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 129 L C 2.232 179.114 176.870 0.020 0.000 1.078 129 L CA 2.154 57.005 54.840 0.019 0.000 0.749 129 L CB -0.832 41.244 42.059 0.028 0.000 0.901 129 L HN 0.238 nan 8.230 nan 0.000 0.433 130 G N -1.233 107.584 108.800 0.028 0.000 2.440 130 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 130 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 130 G C 1.548 176.462 174.900 0.023 0.000 1.154 130 G CA 1.136 46.251 45.100 0.025 0.000 0.767 130 G HN 0.324 nan 8.290 nan 0.000 0.552 131 V N 0.598 120.529 119.914 0.030 0.000 2.358 131 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 131 V C 3.136 179.254 176.094 0.039 0.000 1.047 131 V CA 2.301 64.626 62.300 0.041 0.000 1.035 131 V CB -0.819 31.026 31.823 0.037 0.000 0.658 131 V HN 0.378 nan 8.190 nan 0.000 0.452 132 T N -0.002 114.566 114.554 0.023 0.000 2.684 132 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 132 T C 1.905 176.604 174.700 -0.002 0.000 1.036 132 T CA 1.814 63.922 62.100 0.013 0.000 1.148 132 T CB -0.193 68.677 68.868 0.003 0.000 0.863 132 T HN 0.276 nan 8.240 nan 0.000 0.436 133 V N 1.105 121.012 119.914 -0.013 0.000 2.453 133 V HA -0.103 4.016 4.120 -0.000 0.000 0.247 133 V C 2.446 178.495 176.094 -0.075 0.000 1.048 133 V CA 1.779 64.054 62.300 -0.040 0.000 1.049 133 V CB -0.490 31.310 31.823 -0.037 0.000 0.672 133 V HN 0.559 nan 8.190 nan 0.000 0.457 134 E N 0.638 120.807 120.200 -0.051 0.000 2.106 134 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 134 E C 2.404 178.958 176.600 -0.076 0.000 0.984 134 E CA 1.210 57.549 56.400 -0.102 0.000 0.806 134 E CB -0.120 29.591 29.700 0.018 0.000 0.750 134 E HN 0.518 nan 8.360 nan 0.000 0.458 135 R N 0.998 121.538 120.500 0.067 0.000 2.115 135 R HA -0.149 4.190 4.340 -0.000 0.000 0.230 135 R C 2.376 178.711 176.300 0.058 0.000 1.111 135 R CA 1.636 57.828 56.100 0.153 0.000 0.976 135 R CB -0.132 30.236 30.300 0.114 0.000 0.870 135 R HN 0.021 nan 8.270 nan 0.000 0.445 136 K N 0.597 120.985 120.400 -0.020 0.000 2.097 136 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 136 K C 1.935 178.478 176.600 -0.094 0.000 1.049 136 K CA 1.356 57.618 56.287 -0.042 0.000 0.933 136 K CB -0.027 32.441 32.500 -0.054 0.000 0.717 136 K HN 0.256 nan 8.250 nan 0.000 0.442 137 L N -0.825 120.264 121.223 -0.223 0.000 2.131 137 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 137 L C 2.243 178.932 176.870 -0.302 0.000 1.087 137 L CA 1.046 55.691 54.840 -0.325 0.000 0.767 137 L CB -0.548 41.201 42.059 -0.517 0.000 0.917 137 L HN 0.341 nan 8.230 nan 0.000 0.441 138 W N 0.381 121.673 121.300 -0.012 0.000 2.379 138 W HA -0.134 4.526 4.660 -0.000 0.000 0.307 138 W C 2.440 178.950 176.519 -0.016 0.000 1.200 138 W CA 0.117 57.454 57.345 -0.014 0.000 1.297 138 W CB -0.370 29.083 29.460 -0.012 0.000 1.140 138 W HN -0.029 nan 8.180 nan 0.000 0.507 139 L N 0.223 121.576 121.223 0.218 0.000 2.079 139 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 139 L C 2.633 179.542 176.870 0.065 0.000 1.081 139 L CA 1.354 56.266 54.840 0.120 0.000 0.752 139 L CB -1.144 40.959 42.059 0.074 0.000 0.896 139 L HN 0.057 nan 8.230 nan 0.000 0.433 140 A N -0.095 122.744 122.820 0.030 0.000 1.930 140 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 140 A C 2.289 179.882 177.584 0.014 0.000 1.175 140 A CA 1.762 53.800 52.037 0.000 0.000 0.627 140 A CB -0.313 18.669 19.000 -0.030 0.000 0.815 140 A HN 0.220 nan 8.150 nan 0.000 0.443 141 K N 0.307 120.735 120.400 0.047 0.000 2.026 141 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 141 K C 1.900 178.546 176.600 0.076 0.000 1.048 141 K CA 1.745 58.080 56.287 0.079 0.000 0.929 141 K CB -0.222 32.388 32.500 0.183 0.000 0.713 141 K HN 0.440 nan 8.250 nan 0.000 0.439 142 E N 0.291 120.546 120.200 0.091 0.000 2.058 142 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 142 E C 2.183 178.787 176.600 0.006 0.000 0.997 142 E CA 1.595 58.026 56.400 0.052 0.000 0.801 142 E CB -0.268 29.461 29.700 0.049 0.000 0.746 142 E HN 0.380 nan 8.360 nan 0.000 0.450 143 I N 1.674 122.240 120.570 -0.007 0.000 2.179 143 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 143 I C 1.949 178.036 176.117 -0.050 0.000 1.088 143 I CA 1.296 62.567 61.300 -0.048 0.000 1.357 143 I CB -0.232 37.737 38.000 -0.052 0.000 1.051 143 I HN -0.051 nan 8.210 nan 0.000 0.409 144 D N 0.181 120.565 120.400 -0.027 0.000 2.144 144 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 144 D C 2.243 178.530 176.300 -0.021 0.000 0.984 144 D CA 1.450 55.434 54.000 -0.027 0.000 0.834 144 D CB -0.457 40.333 40.800 -0.016 0.000 0.955 144 D HN 0.274 nan 8.370 nan 0.000 0.465 145 T N 0.632 115.181 114.554 -0.008 0.000 2.746 145 T HA -0.117 4.232 4.350 -0.000 0.000 0.267 145 T C 2.043 176.731 174.700 -0.019 0.000 1.039 145 T CA 1.044 63.141 62.100 -0.004 0.000 1.142 145 T CB -0.017 68.857 68.868 0.009 0.000 0.866 145 T HN 0.067 nan 8.240 nan 0.000 0.444 146 R N 0.244 120.723 120.500 -0.035 0.000 2.092 146 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 146 R C 2.455 178.715 176.300 -0.067 0.000 1.119 146 R CA 0.697 56.766 56.100 -0.052 0.000 0.970 146 R CB -0.552 29.701 30.300 -0.078 0.000 0.864 146 R HN 0.212 nan 8.270 nan 0.000 0.440 147 V N 0.660 120.527 119.914 -0.079 0.000 2.427 147 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 147 V C 2.170 178.241 176.094 -0.038 0.000 1.051 147 V CA 1.942 64.194 62.300 -0.080 0.000 1.048 147 V CB -0.343 31.427 31.823 -0.088 0.000 0.666 147 V HN 0.290 nan 8.190 nan 0.000 0.456 148 E N 0.801 120.986 120.200 -0.026 0.000 2.106 148 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 148 E C 2.070 178.669 176.600 -0.001 0.000 0.984 148 E CA 1.586 57.980 56.400 -0.010 0.000 0.806 148 E CB -0.236 29.460 29.700 -0.007 0.000 0.750 148 E HN 0.681 nan 8.360 nan 0.000 0.458 149 E N -0.283 119.915 120.200 -0.003 0.000 2.110 149 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 149 E C 2.161 178.773 176.600 0.020 0.000 0.988 149 E CA 1.401 57.806 56.400 0.009 0.000 0.804 149 E CB -0.195 29.509 29.700 0.006 0.000 0.745 149 E HN 0.376 nan 8.360 nan 0.000 0.458 150 M N 0.157 119.765 119.600 0.014 0.000 2.175 150 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 150 M C 2.500 178.836 176.300 0.059 0.000 1.063 150 M CA 1.189 56.515 55.300 0.044 0.000 1.119 150 M CB -0.164 32.451 32.600 0.025 0.000 1.377 150 M HN -0.004 nan 8.290 nan 0.000 0.415 151 R N 1.059 121.580 120.500 0.036 0.000 2.066 151 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 151 R C 1.985 178.313 176.300 0.047 0.000 1.131 151 R CA 1.321 57.445 56.100 0.040 0.000 0.955 151 R CB -0.256 30.053 30.300 0.016 0.000 0.851 151 R HN 0.340 nan 8.270 nan 0.000 0.432 152 L N 0.662 121.907 121.223 0.037 0.000 2.046 152 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 152 L C 2.475 179.375 176.870 0.049 0.000 1.077 152 L CA 1.174 56.038 54.840 0.039 0.000 0.747 152 L CB -0.431 41.646 42.059 0.029 0.000 0.896 152 L HN 0.264 nan 8.230 nan 0.000 0.432 153 L N -0.998 120.256 121.223 0.052 0.000 2.046 153 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 153 L C 2.745 179.655 176.870 0.066 0.000 1.077 153 L CA 1.130 56.003 54.840 0.055 0.000 0.747 153 L CB -0.517 41.579 42.059 0.062 0.000 0.896 153 L HN 0.179 nan 8.230 nan 0.000 0.432 154 S N -0.489 115.261 115.700 0.084 0.000 2.370 154 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 154 S C 1.886 176.557 174.600 0.117 0.000 1.033 154 S CA 1.714 59.975 58.200 0.101 0.000 1.011 154 S CB -0.300 62.979 63.200 0.131 0.000 0.852 154 S HN 0.562 nan 8.310 nan 0.000 0.457 155 E N 1.552 121.823 120.200 0.119 0.000 2.047 155 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 155 E C 1.971 178.630 176.600 0.099 0.000 0.987 155 E CA 1.390 57.873 56.400 0.138 0.000 0.799 155 E CB -0.373 29.389 29.700 0.103 0.000 0.752 155 E HN 0.635 nan 8.360 nan 0.000 0.449 156 E N 0.179 120.420 120.200 0.069 0.000 2.085 156 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 156 E C 2.304 178.928 176.600 0.041 0.000 0.994 156 E CA 1.035 57.466 56.400 0.051 0.000 0.801 156 E CB -0.094 29.631 29.700 0.042 0.000 0.743 156 E HN 0.267 nan 8.360 nan 0.000 0.453 157 L N 1.587 122.833 121.223 0.038 0.000 2.046 157 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 157 L C 2.266 179.136 176.870 0.000 0.000 1.077 157 L CA 1.941 56.791 54.840 0.016 0.000 0.747 157 L CB -0.531 41.534 42.059 0.010 0.000 0.896 157 L HN 0.162 nan 8.230 nan 0.000 0.432 158 E N -0.751 119.455 120.200 0.011 0.000 2.150 158 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 158 E C 1.947 178.556 176.600 0.015 0.000 0.985 158 E CA 1.064 57.442 56.400 -0.038 0.000 0.814 158 E CB -0.067 29.570 29.700 -0.105 0.000 0.752 158 E HN 0.639 nan 8.360 nan 0.000 0.466 159 Q N 0.167 119.996 119.800 0.048 0.000 2.170 159 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 159 Q C 2.497 178.508 176.000 0.019 0.000 0.976 159 Q CA 0.839 56.667 55.803 0.042 0.000 0.858 159 Q CB -0.125 28.642 28.738 0.049 0.000 0.907 159 Q HN 0.383 nan 8.270 nan 0.000 0.433 160 L N 0.678 121.908 121.223 0.012 0.000 2.265 160 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 160 L C 2.382 179.249 176.870 -0.006 0.000 1.117 160 L CA 1.482 56.324 54.840 0.003 0.000 0.782 160 L CB -0.626 41.434 42.059 0.001 0.000 0.914 160 L HN 0.301 nan 8.230 nan 0.000 0.441 161 T N -3.224 111.322 114.554 -0.013 0.000 3.148 161 T HA 0.036 4.386 4.350 -0.000 0.000 0.253 161 T C 0.945 175.629 174.700 -0.027 0.000 1.134 161 T CA -0.193 61.894 62.100 -0.023 0.000 1.051 161 T CB -0.115 68.733 68.868 -0.033 0.000 0.959 161 T HN 0.175 nan 8.240 nan 0.000 0.525 162 R N 1.104 121.593 120.500 -0.018 0.000 2.490 162 R HA 0.544 4.884 4.340 -0.000 0.000 0.278 162 R C 0.447 176.739 176.300 -0.013 0.000 1.069 162 R CA -0.323 55.765 56.100 -0.020 0.000 1.080 162 R CB 0.999 31.296 30.300 -0.005 0.000 1.030 162 R HN 0.155 nan 8.270 nan 0.000 0.491 204 D N 0.603 120.998 120.400 -0.008 0.000 2.339 204 D HA 0.053 4.693 4.640 -0.000 0.000 0.217 204 D C 1.575 177.873 176.300 -0.002 0.000 1.050 204 D CA 0.241 54.238 54.000 -0.005 0.000 0.856 204 D CB 0.672 41.470 40.800 -0.004 0.000 0.922 204 D HN 0.111 nan 8.370 nan 0.000 0.518 205 L N 0.210 121.430 121.223 -0.004 0.000 2.156 205 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 205 L C 1.898 178.768 176.870 -0.000 0.000 1.095 205 L CA 1.549 56.388 54.840 -0.003 0.000 0.770 205 L CB -0.634 41.422 42.059 -0.005 0.000 0.914 205 L HN -0.093 nan 8.230 nan 0.000 0.439 206 T N 0.070 114.622 114.554 -0.003 0.000 2.643 206 T HA -0.207 4.143 4.350 -0.000 0.000 0.264 206 T C 1.628 176.339 174.700 0.017 0.000 1.045 206 T CA 1.652 63.750 62.100 -0.002 0.000 1.155 206 T CB -0.305 68.552 68.868 -0.018 0.000 0.863 206 T HN 0.625 nan 8.240 nan 0.000 0.420 207 E N 1.326 121.533 120.200 0.012 0.000 2.265 207 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 207 E C 2.227 178.865 176.600 0.063 0.000 0.996 207 E CA 1.011 57.433 56.400 0.037 0.000 0.832 207 E CB -0.170 29.537 29.700 0.011 0.000 0.756 207 E HN 0.336 nan 8.360 nan 0.000 0.491 208 R N 0.346 120.865 120.500 0.033 0.000 2.073 208 R HA 0.082 4.421 4.340 -0.000 0.000 0.229 208 R C 2.555 178.865 176.300 0.017 0.000 1.120 208 R CA 0.855 56.967 56.100 0.020 0.000 0.967 208 R CB -0.062 30.243 30.300 0.007 0.000 0.862 208 R HN 0.212 nan 8.270 nan 0.000 0.436 209 L N -1.265 119.969 121.223 0.019 0.000 2.109 209 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 209 L C 2.239 179.115 176.870 0.010 0.000 1.086 209 L CA 1.248 56.089 54.840 0.002 0.000 0.760 209 L CB -0.377 41.679 42.059 -0.005 0.000 0.910 209 L HN 0.313 nan 8.230 nan 0.000 0.437 210 H N 0.067 119.110 119.070 -0.045 0.000 2.389 210 H HA -0.184 4.371 4.556 -0.000 0.000 0.299 210 H C 2.229 177.590 175.328 0.056 0.000 1.081 210 H CA 1.785 57.807 56.048 -0.043 0.000 1.345 210 H CB 0.251 29.979 29.762 -0.057 0.000 1.393 210 H HN 0.318 nan 8.280 nan 0.000 0.520 211 E N 0.465 120.691 120.200 0.043 0.000 2.047 211 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 211 E C 2.164 178.718 176.600 -0.077 0.000 0.987 211 E CA 1.139 57.535 56.400 -0.006 0.000 0.799 211 E CB -0.239 29.477 29.700 0.027 0.000 0.752 211 E HN 0.558 nan 8.360 nan 0.000 0.449 212 L N 1.238 122.422 121.223 -0.065 0.000 2.042 212 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 212 L C 3.086 179.860 176.870 -0.160 0.000 1.076 212 L CA 1.833 56.620 54.840 -0.088 0.000 0.749 212 L CB -0.898 41.126 42.059 -0.059 0.000 0.893 212 L HN 0.422 nan 8.230 nan 0.000 0.432 213 H N 0.680 119.561 119.070 -0.316 0.000 2.321 213 H HA -0.178 4.378 4.556 -0.000 0.000 0.300 213 H C 2.213 177.155 175.328 -0.644 0.000 1.087 213 H CA 1.810 57.548 56.048 -0.518 0.000 1.319 213 H CB -0.230 29.216 29.762 -0.527 0.000 1.379 213 H HN 0.296 nan 8.280 nan 0.000 0.501 214 L N 0.100 120.943 121.223 -0.633 0.000 2.046 214 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 214 L C 2.969 179.675 176.870 -0.274 0.000 1.077 214 L CA 0.830 55.370 54.840 -0.500 0.000 0.747 214 L CB -0.407 41.533 42.059 -0.198 0.000 0.896 214 L HN 0.225 nan 8.230 nan 0.000 0.432 215 L N 0.072 121.171 121.223 -0.205 0.000 2.083 215 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 215 L C 2.579 179.377 176.870 -0.120 0.000 1.083 215 L CA 1.932 56.694 54.840 -0.129 0.000 0.752 215 L CB -0.656 41.339 42.059 -0.106 0.000 0.899 215 L HN 0.152 nan 8.230 nan 0.000 0.433 216 A N -1.276 121.442 122.820 -0.171 0.000 1.930 216 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 216 A C 2.022 179.654 177.584 0.079 0.000 1.175 216 A CA 1.456 53.442 52.037 -0.085 0.000 0.627 216 A CB -0.804 18.116 19.000 -0.134 0.000 0.815 216 A HN 0.424 nan 8.150 nan 0.000 0.443 217 F N 0.154 119.993 119.950 -0.184 0.000 2.206 217 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 217 F C 2.202 177.956 175.800 -0.078 0.000 1.090 217 F CA 1.370 59.283 58.000 -0.145 0.000 1.323 217 F CB -0.550 38.317 39.000 -0.222 0.000 1.028 217 F HN 0.152 nan 8.300 nan 0.000 0.492 218 K N 0.720 121.189 120.400 0.114 0.000 2.097 218 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 218 K C 1.964 178.612 176.600 0.080 0.000 1.050 218 K CA 1.254 57.584 56.287 0.071 0.000 0.938 218 K CB -0.570 31.945 32.500 0.025 0.000 0.718 218 K HN 0.221 nan 8.250 nan 0.000 0.442 219 M N -0.117 119.514 119.600 0.051 0.000 2.175 219 M HA -0.089 4.390 4.480 -0.000 0.000 0.264 219 M C 2.105 178.561 176.300 0.260 0.000 1.063 219 M CA 1.102 56.450 55.300 0.081 0.000 1.119 219 M CB -0.145 32.375 32.600 -0.133 0.000 1.377 219 M HN 0.100 nan 8.290 nan 0.000 0.415 220 L N 0.206 121.541 121.223 0.187 0.000 2.093 220 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 220 L C 1.849 178.786 176.870 0.112 0.000 1.085 220 L CA 1.300 56.237 54.840 0.161 0.000 0.755 220 L CB -0.449 41.680 42.059 0.116 0.000 0.904 220 L HN 0.348 nan 8.230 nan 0.000 0.435 221 N N 0.044 118.798 118.700 0.091 0.000 2.166 221 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 221 N C 1.749 177.318 175.510 0.099 0.000 1.019 221 N CA 1.156 54.242 53.050 0.060 0.000 0.856 221 N CB -0.209 38.305 38.487 0.044 0.000 0.993 221 N HN 0.454 nan 8.380 nan 0.000 0.426 222 Q N 0.381 120.279 119.800 0.162 0.000 2.061 222 Q HA -0.050 4.289 4.340 -0.000 0.000 0.204 222 Q C 2.133 178.260 176.000 0.212 0.000 0.984 222 Q CA 1.046 56.980 55.803 0.219 0.000 0.846 222 Q CB -0.112 28.844 28.738 0.363 0.000 0.902 222 Q HN 0.397 nan 8.270 nan 0.000 0.421 223 I N 0.764 121.456 120.570 0.203 0.000 2.179 223 I HA -0.246 3.923 4.170 -0.000 0.000 0.242 223 I C 2.219 178.328 176.117 -0.013 0.000 1.088 223 I CA 0.962 62.274 61.300 0.020 0.000 1.357 223 I CB -0.274 37.719 38.000 -0.012 0.000 1.051 223 I HN 0.218 nan 8.210 nan 0.000 0.409 224 E N 0.541 120.751 120.200 0.018 0.000 2.110 224 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 224 E C 1.939 178.543 176.600 0.006 0.000 0.988 224 E CA 1.342 57.740 56.400 -0.003 0.000 0.804 224 E CB -0.212 29.487 29.700 -0.001 0.000 0.745 224 E HN 0.587 nan 8.360 nan 0.000 0.458 225 E N 0.757 120.978 120.200 0.035 0.000 2.046 225 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 225 E C 2.086 178.710 176.600 0.040 0.000 0.982 225 E CA 0.890 57.312 56.400 0.038 0.000 0.800 225 E CB -0.055 29.679 29.700 0.057 0.000 0.756 225 E HN 0.145 nan 8.360 nan 0.000 0.449 226 A N 2.279 125.136 122.820 0.062 0.000 1.948 226 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 226 A C 2.187 179.772 177.584 0.002 0.000 1.177 226 A CA 1.913 53.993 52.037 0.071 0.000 0.636 226 A CB -0.791 18.297 19.000 0.148 0.000 0.815 226 A HN 0.430 nan 8.150 nan 0.000 0.449 227 R N -0.059 120.417 120.500 -0.040 0.000 2.313 227 R HA 0.002 4.342 4.340 -0.000 0.000 0.199 227 R C 0.968 177.261 176.300 -0.012 0.000 0.958 227 R CA 1.424 57.496 56.100 -0.046 0.000 1.047 227 R CB -0.761 29.495 30.300 -0.073 0.000 0.955 227 R HN 0.490 nan 8.270 nan 0.000 0.481 228 T N -2.213 112.344 114.554 0.004 0.000 3.044 228 T HA 0.310 4.660 4.350 -0.000 0.000 0.260 228 T C 0.695 175.411 174.700 0.028 0.000 1.019 228 T CA -0.471 61.636 62.100 0.012 0.000 0.921 228 T CB 0.119 68.993 68.868 0.010 0.000 1.053 228 T HN 0.038 nan 8.240 nan 0.000 0.533 229 L N 2.668 123.913 121.223 0.037 0.000 2.371 229 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 229 L C 1.440 178.356 176.870 0.076 0.000 1.124 229 L CA -0.349 54.520 54.840 0.047 0.000 0.816 229 L CB 1.027 43.112 42.059 0.043 0.000 1.129 229 L HN 0.307 nan 8.230 nan 0.000 0.448 230 T N -2.894 111.714 114.554 0.089 0.000 3.129 230 T HA 0.102 4.452 4.350 -0.000 0.000 0.267 230 T C 0.311 175.132 174.700 0.201 0.000 1.018 230 T CA -0.462 61.732 62.100 0.156 0.000 0.903 230 T CB -0.219 68.716 68.868 0.112 0.000 1.067 230 T HN 0.503 nan 8.240 nan 0.000 0.549 231 N N 0.817 119.565 118.700 0.081 0.000 2.342 231 N HA 0.235 4.975 4.740 -0.000 0.000 0.293 231 N C 0.723 176.120 175.510 -0.189 0.000 1.026 231 N CA -0.358 52.697 53.050 0.009 0.000 0.857 231 N CB 2.460 40.951 38.487 0.007 0.000 1.256 231 N HN -0.034 nan 8.380 nan 0.000 0.484 232 V N 3.279 122.900 119.914 -0.487 0.000 2.667 232 V HA -0.096 4.024 4.120 -0.000 0.000 0.252 232 V C 1.322 177.240 176.094 -0.293 0.000 1.065 232 V CA 1.578 63.493 62.300 -0.642 0.000 1.083 232 V CB -0.208 30.922 31.823 -1.156 0.000 0.692 232 V HN 0.651 nan 8.190 nan 0.000 0.468 233 D N -0.436 119.855 120.400 -0.181 0.000 2.149 233 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 233 D C 2.275 178.530 176.300 -0.075 0.000 0.972 233 D CA 0.636 54.574 54.000 -0.104 0.000 0.835 233 D CB -0.176 40.586 40.800 -0.064 0.000 0.966 233 D HN 0.264 nan 8.370 nan 0.000 0.476 234 R N 0.835 121.296 120.500 -0.064 0.000 2.096 234 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 234 R C 2.491 178.779 176.300 -0.020 0.000 1.127 234 R CA 0.330 56.411 56.100 -0.031 0.000 0.968 234 R CB -0.799 29.493 30.300 -0.014 0.000 0.861 234 R HN 0.316 nan 8.270 nan 0.000 0.440 235 I N 1.067 121.615 120.570 -0.036 0.000 2.163 235 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 235 I C 2.399 178.518 176.117 0.002 0.000 1.085 235 I CA 1.483 62.793 61.300 0.018 0.000 1.347 235 I CB -0.290 37.709 38.000 -0.003 0.000 1.044 235 I HN 0.207 nan 8.210 nan 0.000 0.408 236 Q N -0.042 119.727 119.800 -0.051 0.000 2.167 236 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 236 Q C 2.210 178.153 176.000 -0.095 0.000 0.970 236 Q CA 1.238 56.998 55.803 -0.072 0.000 0.855 236 Q CB -0.196 28.500 28.738 -0.070 0.000 0.911 236 Q HN 0.560 nan 8.270 nan 0.000 0.438 237 Q N 0.570 120.329 119.800 -0.068 0.000 2.119 237 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 237 Q C 1.974 177.929 176.000 -0.076 0.000 0.972 237 Q CA 0.914 56.680 55.803 -0.062 0.000 0.847 237 Q CB 0.138 28.853 28.738 -0.037 0.000 0.903 237 Q HN 0.398 nan 8.270 nan 0.000 0.433 238 I N 0.195 120.728 120.570 -0.061 0.000 2.353 238 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 238 I C 2.496 178.455 176.117 -0.263 0.000 1.119 238 I CA 1.013 62.289 61.300 -0.039 0.000 1.417 238 I CB -0.354 37.709 38.000 0.106 0.000 1.078 238 I HN 0.413 nan 8.210 nan 0.000 0.421 239 Q N 0.890 120.381 119.800 -0.515 0.000 2.084 239 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 239 Q C 2.183 177.874 176.000 -0.514 0.000 0.978 239 Q CA 2.720 57.845 55.803 -1.131 0.000 0.844 239 Q CB -0.025 28.282 28.738 -0.719 0.000 0.898 239 Q HN 0.580 nan 8.270 nan 0.000 0.426 240 T N -2.642 111.759 114.554 -0.255 0.000 2.978 240 T HA 0.162 4.512 4.350 -0.000 0.000 0.262 240 T C 1.849 176.497 174.700 -0.086 0.000 1.063 240 T CA 0.705 62.723 62.100 -0.138 0.000 1.140 240 T CB -0.242 68.573 68.868 -0.088 0.000 0.886 240 T HN 0.335 nan 8.240 nan 0.000 0.470 241 A N 0.781 123.555 122.820 -0.077 0.000 1.933 241 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 241 A C 2.009 179.596 177.584 0.005 0.000 1.175 241 A CA 1.411 53.430 52.037 -0.030 0.000 0.628 241 A CB -1.071 17.923 19.000 -0.010 0.000 0.814 241 A HN 0.630 nan 8.150 nan 0.000 0.444 242 F N 0.378 120.236 119.950 -0.153 0.000 2.234 242 F HA -0.003 4.524 4.527 -0.000 0.000 0.296 242 F C 2.111 177.869 175.800 -0.069 0.000 1.089 242 F CA 1.620 59.578 58.000 -0.070 0.000 1.343 242 F CB -0.060 38.911 39.000 -0.047 0.000 1.040 242 F HN 0.384 nan 8.300 nan 0.000 0.498 243 E N 0.199 120.475 120.200 0.127 0.000 2.106 243 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 243 E C 1.728 178.302 176.600 -0.042 0.000 0.984 243 E CA 1.411 57.851 56.400 0.067 0.000 0.806 243 E CB -0.142 29.576 29.700 0.030 0.000 0.750 243 E HN 0.384 nan 8.360 nan 0.000 0.458 244 N N 0.977 119.646 118.700 -0.052 0.000 2.142 244 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 244 N C 1.470 176.926 175.510 -0.089 0.000 1.023 244 N CA 0.934 53.950 53.050 -0.057 0.000 0.852 244 N CB -0.466 37.994 38.487 -0.046 0.000 0.998 244 N HN 0.203 nan 8.380 nan 0.000 0.424 245 N N 1.133 119.753 118.700 -0.132 0.000 2.120 245 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 245 N C 1.811 177.195 175.510 -0.211 0.000 1.024 245 N CA 0.376 53.322 53.050 -0.173 0.000 0.852 245 N CB -0.537 37.818 38.487 -0.221 0.000 1.003 245 N HN 0.178 nan 8.380 nan 0.000 0.424 246 L N 1.672 122.723 121.223 -0.287 0.000 2.042 246 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 246 L C 1.927 178.729 176.870 -0.113 0.000 1.076 246 L CA 1.710 56.411 54.840 -0.233 0.000 0.749 246 L CB -0.243 41.682 42.059 -0.223 0.000 0.893 246 L HN 0.051 nan 8.230 nan 0.000 0.432 247 K N -0.435 119.916 120.400 -0.083 0.000 2.002 247 K HA -0.163 4.156 4.320 -0.000 0.000 0.209 247 K C 2.128 178.696 176.600 -0.053 0.000 1.048 247 K CA 1.975 58.231 56.287 -0.050 0.000 0.930 247 K CB -0.405 32.072 32.500 -0.039 0.000 0.714 247 K HN 0.342 nan 8.250 nan 0.000 0.438 248 I N 0.927 121.460 120.570 -0.062 0.000 2.151 248 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 248 I C 2.686 178.769 176.117 -0.057 0.000 1.080 248 I CA 1.216 62.483 61.300 -0.054 0.000 1.339 248 I CB -0.156 37.809 38.000 -0.058 0.000 1.039 248 I HN 0.208 nan 8.210 nan 0.000 0.409 249 M N 0.961 120.514 119.600 -0.077 0.000 2.108 249 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 249 M C 2.074 178.342 176.300 -0.053 0.000 1.066 249 M CA 2.009 57.265 55.300 -0.074 0.000 1.107 249 M CB -0.171 32.368 32.600 -0.101 0.000 1.356 249 M HN -0.040 nan 8.290 nan 0.000 0.406 250 K N -0.950 119.421 120.400 -0.048 0.000 2.155 250 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 250 K C 2.031 178.616 176.600 -0.026 0.000 1.052 250 K CA 1.399 57.667 56.287 -0.032 0.000 0.948 250 K CB -0.299 32.187 32.500 -0.024 0.000 0.728 250 K HN 0.416 nan 8.250 nan 0.000 0.448 251 R N 1.627 122.110 120.500 -0.028 0.000 2.092 251 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 251 R C 1.931 178.218 176.300 -0.021 0.000 1.119 251 R CA 1.184 57.271 56.100 -0.022 0.000 0.970 251 R CB -0.022 30.265 30.300 -0.021 0.000 0.864 251 R HN 0.038 nan 8.270 nan 0.000 0.440 252 R N 0.596 121.080 120.500 -0.026 0.000 2.092 252 R HA -0.077 4.262 4.340 -0.000 0.000 0.231 252 R C 2.399 178.686 176.300 -0.022 0.000 1.119 252 R CA 1.505 57.590 56.100 -0.024 0.000 0.970 252 R CB -0.460 29.822 30.300 -0.030 0.000 0.864 252 R HN 0.318 nan 8.270 nan 0.000 0.440 253 V N -0.055 119.845 119.914 -0.023 0.000 2.809 253 V HA -0.101 4.019 4.120 -0.000 0.000 0.256 253 V C 1.846 177.931 176.094 -0.014 0.000 1.080 253 V CA 1.306 63.595 62.300 -0.019 0.000 1.102 253 V CB -0.413 31.398 31.823 -0.019 0.000 0.705 253 V HN 0.216 nan 8.190 nan 0.000 0.475 254 L N 1.058 122.274 121.223 -0.013 0.000 2.042 254 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 254 L C 2.913 179.777 176.870 -0.009 0.000 1.076 254 L CA 1.804 56.639 54.840 -0.010 0.000 0.749 254 L CB -0.920 41.134 42.059 -0.009 0.000 0.893 254 L HN 0.457 nan 8.230 nan 0.000 0.432 255 A N -0.539 122.275 122.820 -0.010 0.000 2.259 255 A HA 0.029 4.349 4.320 -0.000 0.000 0.212 255 A C 0.925 178.504 177.584 -0.008 0.000 1.178 255 A CA 0.297 52.329 52.037 -0.008 0.000 0.734 255 A CB -0.653 18.342 19.000 -0.008 0.000 0.774 255 A HN 0.143 nan 8.150 nan 0.000 0.481 256 V N 1.582 121.491 119.914 -0.008 0.000 2.427 256 V HA 0.054 4.174 4.120 -0.000 0.000 0.268 256 V C 1.088 177.178 176.094 -0.006 0.000 1.046 256 V CA -0.394 61.901 62.300 -0.008 0.000 0.970 256 V CB 0.883 32.700 31.823 -0.009 0.000 1.001 256 V HN 0.537 nan 8.190 nan 0.000 0.476 257 E N 2.401 122.598 120.200 -0.005 0.000 2.023 257 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 257 E C 0.996 177.593 176.600 -0.004 0.000 1.003 257 E CA 0.822 57.219 56.400 -0.004 0.000 0.809 257 E CB -0.172 29.526 29.700 -0.004 0.000 0.755 257 E HN 0.811 nan 8.360 nan 0.000 0.449 258 D N 1.959 122.357 120.400 -0.004 0.000 2.389 258 D HA -0.043 4.597 4.640 -0.000 0.000 0.263 258 D C -1.431 174.867 176.300 -0.003 0.000 1.255 258 D CA -1.445 52.553 54.000 -0.003 0.000 0.914 258 D CB 1.143 41.941 40.800 -0.003 0.000 1.116 258 D HN -0.112 nan 8.370 nan 0.000 0.502 259 P HA -0.176 nan 4.420 nan 0.000 0.216 259 P C 1.315 178.615 177.300 -0.001 0.000 1.153 259 P CA 1.233 64.332 63.100 -0.002 0.000 0.858 259 P CB 0.204 31.903 31.700 -0.001 0.000 0.789 260 T N -0.069 114.485 114.554 -0.001 0.000 2.737 260 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 260 T C 2.001 176.701 174.700 0.000 0.000 1.038 260 T CA 1.036 63.136 62.100 0.000 0.000 1.144 260 T CB -0.317 68.552 68.868 0.001 0.000 0.866 260 T HN 0.103 nan 8.240 nan 0.000 0.434 261 R N 1.029 121.528 120.500 -0.001 0.000 2.083 261 R HA -0.027 4.313 4.340 -0.000 0.000 0.237 261 R C 2.832 179.131 176.300 -0.003 0.000 1.137 261 R CA 1.199 57.298 56.100 -0.002 0.000 0.951 261 R CB -1.153 29.145 30.300 -0.004 0.000 0.851 261 R HN 0.275 nan 8.270 nan 0.000 0.434 262 S N 1.337 117.035 115.700 -0.004 0.000 2.365 262 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 262 S C 1.822 176.421 174.600 -0.003 0.000 1.039 262 S CA 2.237 60.434 58.200 -0.004 0.000 1.033 262 S CB -0.001 63.197 63.200 -0.004 0.000 0.887 262 S HN 0.437 nan 8.310 nan 0.000 0.447 263 K N 1.100 121.500 120.400 -0.001 0.000 2.243 263 K HA 0.076 4.396 4.320 -0.000 0.000 0.201 263 K C 1.891 178.493 176.600 0.002 0.000 1.051 263 K CA 0.989 57.276 56.287 0.001 0.000 0.970 263 K CB -0.553 31.948 32.500 0.002 0.000 0.755 263 K HN 0.434 nan 8.250 nan 0.000 0.465 264 Q N 0.441 120.243 119.800 0.003 0.000 2.167 264 Q HA 0.000 4.340 4.340 -0.000 0.000 0.202 264 Q C 2.076 178.079 176.000 0.005 0.000 0.970 264 Q CA 1.424 57.230 55.803 0.005 0.000 0.855 264 Q CB -0.407 28.335 28.738 0.006 0.000 0.911 264 Q HN 0.393 nan 8.270 nan 0.000 0.438 265 M N 0.548 120.148 119.600 0.001 0.000 2.254 265 M HA -0.106 4.374 4.480 -0.000 0.000 0.265 265 M C 2.421 178.720 176.300 -0.001 0.000 1.066 265 M CA 1.178 56.476 55.300 -0.002 0.000 1.123 265 M CB -0.105 32.489 32.600 -0.009 0.000 1.388 265 M HN 0.146 nan 8.290 nan 0.000 0.425 266 S N 0.532 116.231 115.700 -0.001 0.000 2.414 266 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 266 S C 1.944 176.547 174.600 0.006 0.000 1.022 266 S CA 0.992 59.191 58.200 -0.000 0.000 0.958 266 S CB -0.130 63.069 63.200 -0.002 0.000 0.797 266 S HN 0.593 nan 8.310 nan 0.000 0.493 267 Q N 0.339 120.144 119.800 0.008 0.000 2.297 267 Q HA 0.040 4.379 4.340 -0.000 0.000 0.204 267 Q C 2.093 178.104 176.000 0.018 0.000 0.962 267 Q CA 0.847 56.658 55.803 0.013 0.000 0.879 267 Q CB -0.507 28.238 28.738 0.012 0.000 0.947 267 Q HN 0.507 nan 8.270 nan 0.000 0.462 268 L N 0.518 121.752 121.223 0.017 0.000 2.109 268 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 268 L C 2.407 179.295 176.870 0.031 0.000 1.086 268 L CA 0.749 55.604 54.840 0.025 0.000 0.760 268 L CB -0.261 41.812 42.059 0.023 0.000 0.910 268 L HN 0.181 nan 8.230 nan 0.000 0.437 269 L N -0.731 120.504 121.223 0.020 0.000 2.217 269 L HA -0.155 4.184 4.340 -0.000 0.000 0.211 269 L C 2.735 179.626 176.870 0.036 0.000 1.107 269 L CA 1.539 56.391 54.840 0.020 0.000 0.783 269 L CB -0.625 41.432 42.059 -0.003 0.000 0.919 269 L HN 0.375 nan 8.230 nan 0.000 0.442 270 T N -2.278 112.294 114.554 0.030 0.000 2.985 270 T HA -0.103 4.246 4.350 -0.000 0.000 0.266 270 T C 1.715 176.444 174.700 0.047 0.000 1.076 270 T CA 0.674 62.796 62.100 0.036 0.000 1.135 270 T CB 0.004 68.887 68.868 0.025 0.000 0.890 270 T HN 0.172 nan 8.240 nan 0.000 0.480 271 E N 1.226 121.453 120.200 0.045 0.000 2.077 271 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 271 E C 2.243 178.886 176.600 0.072 0.000 0.989 271 E CA 0.815 57.244 56.400 0.049 0.000 0.800 271 E CB -0.460 29.264 29.700 0.041 0.000 0.746 271 E HN 0.521 nan 8.360 nan 0.000 0.452 272 L N 0.044 121.323 121.223 0.093 0.000 2.093 272 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 272 L C 2.398 179.389 176.870 0.201 0.000 1.085 272 L CA 1.175 56.109 54.840 0.156 0.000 0.755 272 L CB -0.529 41.638 42.059 0.181 0.000 0.904 272 L HN 0.183 nan 8.230 nan 0.000 0.435 273 G N -0.423 108.470 108.800 0.154 0.000 2.443 273 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 273 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 273 G C 1.646 176.626 174.900 0.133 0.000 1.131 273 G CA 0.286 45.488 45.100 0.170 0.000 0.775 273 G HN 0.289 nan 8.290 nan 0.000 0.547 274 K N -0.091 120.365 120.400 0.093 0.000 2.288 274 K HA 0.046 4.366 4.320 -0.000 0.000 0.201 274 K C 2.237 178.873 176.600 0.061 0.000 1.048 274 K CA 0.372 56.698 56.287 0.066 0.000 0.956 274 K CB 0.022 32.549 32.500 0.045 0.000 0.746 274 K HN 0.153 nan 8.250 nan 0.000 0.461 275 R N 0.627 121.169 120.500 0.071 0.000 2.320 275 R HA 0.032 4.372 4.340 -0.000 0.000 0.211 275 R C 1.431 177.727 176.300 -0.007 0.000 0.931 275 R CA 0.148 56.261 56.100 0.021 0.000 1.071 275 R CB 0.145 30.450 30.300 0.008 0.000 1.025 275 R HN 0.219 nan 8.270 nan 0.000 0.495 276 Q N 0.320 120.167 119.800 0.077 0.000 2.364 276 Q HA -0.095 4.245 4.340 -0.000 0.000 0.207 276 Q C 1.992 178.065 176.000 0.122 0.000 0.970 276 Q CA 1.269 57.152 55.803 0.134 0.000 0.888 276 Q CB 0.071 28.952 28.738 0.238 0.000 0.951 276 Q HN 0.334 nan 8.270 nan 0.000 0.469 277 V N -2.891 117.056 119.914 0.054 0.000 2.828 277 V HA -0.181 3.939 4.120 -0.000 0.000 0.260 277 V C 1.946 178.031 176.094 -0.015 0.000 1.101 277 V CA 1.431 63.752 62.300 0.035 0.000 1.123 277 V CB -0.819 31.013 31.823 0.014 0.000 0.704 277 V HN 0.226 nan 8.190 nan 0.000 0.493 278 V N 0.038 119.884 119.914 -0.114 0.000 2.594 278 V HA -0.197 3.923 4.120 -0.000 0.000 0.253 278 V C 2.246 178.170 176.094 -0.283 0.000 1.069 278 V CA 2.348 64.506 62.300 -0.237 0.000 1.082 278 V CB -0.639 30.962 31.823 -0.371 0.000 0.680 278 V HN 0.545 nan 8.190 nan 0.000 0.469 279 F N 1.050 120.936 119.950 -0.107 0.000 2.325 279 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 279 F C 2.613 178.387 175.800 -0.044 0.000 1.090 279 F CA 1.667 59.614 58.000 -0.088 0.000 1.392 279 F CB -0.874 38.065 39.000 -0.102 0.000 1.053 279 F HN 0.377 nan 8.300 nan 0.000 0.521 280 T N -2.345 112.277 114.554 0.115 0.000 3.067 280 T HA -0.003 4.347 4.350 -0.000 0.000 0.261 280 T C 1.855 176.583 174.700 0.047 0.000 1.110 280 T CA 0.761 62.908 62.100 0.079 0.000 1.113 280 T CB -0.616 68.288 68.868 0.060 0.000 0.917 280 T HN 0.288 nan 8.240 nan 0.000 0.499 281 I N 0.505 121.084 120.570 0.014 0.000 2.500 281 I HA 0.060 4.230 4.170 -0.000 0.000 0.252 281 I C 2.313 178.439 176.117 0.016 0.000 1.142 281 I CA 0.690 61.996 61.300 0.009 0.000 1.451 281 I CB -0.304 37.687 38.000 -0.014 0.000 1.093 281 I HN 0.194 nan 8.210 nan 0.000 0.430 282 L N 0.334 121.555 121.223 -0.004 0.000 2.093 282 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 282 L C 2.455 179.373 176.870 0.080 0.000 1.085 282 L CA 1.291 56.142 54.840 0.019 0.000 0.755 282 L CB -0.396 41.658 42.059 -0.007 0.000 0.904 282 L HN 0.260 nan 8.230 nan 0.000 0.435 283 L N -1.102 120.171 121.223 0.082 0.000 2.093 283 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 283 L C 2.567 179.521 176.870 0.141 0.000 1.085 283 L CA 1.082 55.984 54.840 0.104 0.000 0.755 283 L CB -0.500 41.599 42.059 0.067 0.000 0.904 283 L HN 0.263 nan 8.230 nan 0.000 0.435 284 Q N -0.301 119.556 119.800 0.095 0.000 2.119 284 Q HA -0.266 4.074 4.340 -0.000 0.000 0.201 284 Q C 2.262 178.315 176.000 0.089 0.000 0.972 284 Q CA 1.575 57.430 55.803 0.086 0.000 0.847 284 Q CB -0.120 28.654 28.738 0.061 0.000 0.903 284 Q HN 0.495 nan 8.270 nan 0.000 0.433 285 Q N -0.224 119.627 119.800 0.085 0.000 2.119 285 Q HA -0.233 4.107 4.340 -0.000 0.000 0.201 285 Q C 1.857 177.912 176.000 0.092 0.000 0.972 285 Q CA 1.261 57.104 55.803 0.066 0.000 0.847 285 Q CB -0.166 28.604 28.738 0.054 0.000 0.903 285 Q HN 0.488 nan 8.270 nan 0.000 0.433 286 Y N 1.462 121.769 120.300 0.012 0.000 2.114 286 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 286 Y C 1.708 177.616 175.900 0.013 0.000 1.143 286 Y CA 2.346 60.454 58.100 0.013 0.000 1.135 286 Y CB -0.118 38.352 38.460 0.018 0.000 0.980 286 Y HN 0.218 nan 8.280 nan 0.000 0.499 287 E N -0.053 120.220 120.200 0.122 0.000 2.118 287 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 287 E C 2.044 178.605 176.600 -0.065 0.000 0.992 287 E CA 1.204 57.612 56.400 0.014 0.000 0.804 287 E CB -0.408 29.353 29.700 0.103 0.000 0.741 287 E HN 0.599 nan 8.360 nan 0.000 0.458 288 N N 0.684 119.367 118.700 -0.028 0.000 2.216 288 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 288 N C 1.509 176.977 175.510 -0.070 0.000 1.017 288 N CA 0.744 53.777 53.050 -0.029 0.000 0.861 288 N CB 0.107 38.596 38.487 0.003 0.000 0.986 288 N HN 0.071 nan 8.380 nan 0.000 0.428 289 N N 1.411 120.048 118.700 -0.104 0.000 2.166 289 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 289 N C 1.550 176.956 175.510 -0.174 0.000 1.019 289 N CA 0.857 53.832 53.050 -0.126 0.000 0.856 289 N CB -0.321 38.086 38.487 -0.134 0.000 0.993 289 N HN 0.543 nan 8.380 nan 0.000 0.426 290 E N 0.728 120.761 120.200 -0.279 0.000 2.072 290 E HA -0.211 4.139 4.350 -0.000 0.000 0.190 290 E C 1.903 178.425 176.600 -0.131 0.000 0.982 290 E CA 0.966 57.205 56.400 -0.268 0.000 0.803 290 E CB -0.049 29.405 29.700 -0.409 0.000 0.755 290 E HN 0.187 nan 8.360 nan 0.000 0.453 291 Q N 0.569 120.309 119.800 -0.101 0.000 2.124 291 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 291 Q C 2.144 178.118 176.000 -0.044 0.000 0.977 291 Q CA 2.160 57.930 55.803 -0.054 0.000 0.850 291 Q CB -0.500 28.218 28.738 -0.034 0.000 0.901 291 Q HN 0.277 nan 8.270 nan 0.000 0.429 292 S N -0.988 114.681 115.700 -0.051 0.000 2.406 292 S HA -0.177 4.292 4.470 -0.000 0.000 0.228 292 S C 1.924 176.503 174.600 -0.034 0.000 1.020 292 S CA 1.202 59.381 58.200 -0.035 0.000 0.965 292 S CB -0.284 62.895 63.200 -0.034 0.000 0.798 292 S HN 0.487 nan 8.310 nan 0.000 0.488 293 Q N 1.176 120.946 119.800 -0.050 0.000 2.079 293 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 293 Q C 2.179 178.163 176.000 -0.027 0.000 0.974 293 Q CA 1.817 57.596 55.803 -0.040 0.000 0.840 293 Q CB -0.671 28.035 28.738 -0.054 0.000 0.898 293 Q HN 0.746 nan 8.270 nan 0.000 0.430 294 Q N -0.851 118.930 119.800 -0.032 0.000 2.124 294 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 294 Q C 1.674 177.669 176.000 -0.010 0.000 0.977 294 Q CA 1.095 56.886 55.803 -0.020 0.000 0.850 294 Q CB -0.042 28.683 28.738 -0.022 0.000 0.901 294 Q HN 0.272 nan 8.270 nan 0.000 0.429 295 L N -0.170 121.047 121.223 -0.010 0.000 2.093 295 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 295 L C 2.039 178.916 176.870 0.012 0.000 1.085 295 L CA 1.698 56.537 54.840 -0.001 0.000 0.755 295 L CB -0.549 41.510 42.059 -0.001 0.000 0.904 295 L HN 0.329 nan 8.230 nan 0.000 0.435 296 M N -1.673 117.934 119.600 0.010 0.000 2.229 296 M HA -0.208 4.272 4.480 -0.000 0.000 0.264 296 M C 2.156 178.473 176.300 0.029 0.000 1.063 296 M CA 1.229 56.543 55.300 0.023 0.000 1.114 296 M CB -0.234 32.374 32.600 0.014 0.000 1.387 296 M HN 0.182 nan 8.290 nan 0.000 0.420 297 Q N 1.165 120.975 119.800 0.017 0.000 2.084 297 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 297 Q C 1.806 177.822 176.000 0.026 0.000 0.978 297 Q CA 1.835 57.649 55.803 0.018 0.000 0.844 297 Q CB -0.124 28.618 28.738 0.007 0.000 0.898 297 Q HN 0.204 nan 8.270 nan 0.000 0.426 298 K N -0.883 119.528 120.400 0.019 0.000 2.148 298 K HA -0.045 4.274 4.320 -0.000 0.000 0.204 298 K C 1.893 178.509 176.600 0.028 0.000 1.050 298 K CA 1.715 58.010 56.287 0.013 0.000 0.942 298 K CB -0.418 32.082 32.500 0.000 0.000 0.724 298 K HN 0.320 nan 8.250 nan 0.000 0.446 299 T N 1.162 115.748 114.554 0.055 0.000 2.720 299 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 299 T C 1.637 176.461 174.700 0.207 0.000 1.037 299 T CA 1.501 63.672 62.100 0.119 0.000 1.144 299 T CB -0.193 68.778 68.868 0.172 0.000 0.864 299 T HN 0.124 nan 8.240 nan 0.000 0.444 300 L N 0.606 121.916 121.223 0.144 0.000 2.027 300 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 300 L C 2.707 179.651 176.870 0.122 0.000 1.074 300 L CA 1.446 56.370 54.840 0.140 0.000 0.745 300 L CB -0.645 41.456 42.059 0.070 0.000 0.898 300 L HN 0.289 nan 8.230 nan 0.000 0.433 301 E N 0.339 120.582 120.200 0.071 0.000 2.153 301 E HA -0.188 4.161 4.350 -0.000 0.000 0.194 301 E C 2.329 178.948 176.600 0.032 0.000 0.988 301 E CA 0.960 57.386 56.400 0.045 0.000 0.811 301 E CB -0.125 29.586 29.700 0.020 0.000 0.746 301 E HN 0.448 nan 8.360 nan 0.000 0.466 302 L N -0.392 120.834 121.223 0.005 0.000 2.109 302 L HA -0.095 4.244 4.340 -0.000 0.000 0.207 302 L C 2.054 178.861 176.870 -0.104 0.000 1.086 302 L CA 0.842 55.630 54.840 -0.086 0.000 0.760 302 L CB -0.199 41.755 42.059 -0.176 0.000 0.910 302 L HN 0.106 nan 8.230 nan 0.000 0.437 303 F N -0.873 119.074 119.950 -0.004 0.000 2.325 303 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 303 F C 2.886 178.683 175.800 -0.005 0.000 1.090 303 F CA 1.351 59.348 58.000 -0.005 0.000 1.392 303 F CB -0.132 38.865 39.000 -0.005 0.000 1.053 303 F HN 0.029 nan 8.300 nan 0.000 0.521 304 S N 0.088 115.895 115.700 0.179 0.000 2.371 304 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 304 S C 1.869 176.506 174.600 0.061 0.000 1.029 304 S CA 1.482 59.742 58.200 0.101 0.000 0.978 304 S CB -0.267 62.975 63.200 0.070 0.000 0.833 304 S HN 0.439 nan 8.310 nan 0.000 0.466 305 E N 0.495 120.715 120.200 0.034 0.000 2.106 305 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 305 E C 2.021 178.624 176.600 0.005 0.000 0.984 305 E CA 1.190 57.594 56.400 0.008 0.000 0.806 305 E CB -0.273 29.418 29.700 -0.016 0.000 0.750 305 E HN 0.469 nan 8.360 nan 0.000 0.458 306 L N 1.404 122.628 121.223 0.002 0.000 2.046 306 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 306 L C 1.327 178.223 176.870 0.043 0.000 1.077 306 L CA 1.952 56.793 54.840 0.002 0.000 0.747 306 L CB -0.339 41.713 42.059 -0.012 0.000 0.896 306 L HN -0.031 nan 8.230 nan 0.000 0.432 307 N N -1.118 117.628 118.700 0.076 0.000 2.354 307 N HA -0.132 4.608 4.740 -0.000 0.000 0.179 307 N C 1.898 177.430 175.510 0.037 0.000 1.021 307 N CA 1.024 54.112 53.050 0.064 0.000 0.887 307 N CB -0.129 38.401 38.487 0.073 0.000 0.974 307 N HN 0.499 nan 8.380 nan 0.000 0.437 308 S N -0.601 115.117 115.700 0.031 0.000 2.406 308 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 308 S C 1.767 176.374 174.600 0.011 0.000 1.020 308 S CA 1.270 59.480 58.200 0.018 0.000 0.965 308 S CB -0.396 62.813 63.200 0.015 0.000 0.798 308 S HN 0.204 nan 8.310 nan 0.000 0.488 309 T N 1.760 116.319 114.554 0.008 0.000 2.896 309 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 309 T C 1.913 176.617 174.700 0.005 0.000 1.050 309 T CA 1.324 63.425 62.100 0.000 0.000 1.140 309 T CB -0.406 68.457 68.868 -0.007 0.000 0.877 309 T HN 0.480 nan 8.240 nan 0.000 0.457 310 V N 1.705 121.628 119.914 0.014 0.000 2.548 310 V HA -0.082 4.037 4.120 -0.000 0.000 0.249 310 V C 1.937 178.040 176.094 0.015 0.000 1.055 310 V CA 1.568 63.878 62.300 0.017 0.000 1.065 310 V CB -0.649 31.190 31.823 0.027 0.000 0.681 310 V HN 0.294 nan 8.190 nan 0.000 0.462 311 N N 1.121 119.829 118.700 0.014 0.000 2.223 311 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 311 N C 1.775 177.291 175.510 0.010 0.000 1.016 311 N CA 1.819 54.876 53.050 0.012 0.000 0.863 311 N CB -0.354 38.139 38.487 0.011 0.000 0.983 311 N HN 0.624 nan 8.380 nan 0.000 0.429 312 K N 0.515 120.919 120.400 0.008 0.000 2.097 312 K HA 0.029 4.348 4.320 -0.000 0.000 0.205 312 K C 1.995 178.600 176.600 0.008 0.000 1.050 312 K CA 0.586 56.877 56.287 0.006 0.000 0.938 312 K CB -0.104 32.396 32.500 0.000 0.000 0.718 312 K HN 0.124 nan 8.250 nan 0.000 0.442 313 L N 0.617 121.844 121.223 0.008 0.000 2.131 313 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 313 L C 2.216 179.098 176.870 0.021 0.000 1.092 313 L CA 0.578 55.425 54.840 0.013 0.000 0.759 313 L CB -0.301 41.765 42.059 0.012 0.000 0.903 313 L HN 0.038 nan 8.230 nan 0.000 0.435 314 V N -0.819 119.106 119.914 0.018 0.000 3.510 314 V HA -0.070 4.050 4.120 -0.000 0.000 0.270 314 V C -0.100 176.006 176.094 0.019 0.000 1.201 314 V CA 0.754 63.066 62.300 0.019 0.000 1.166 314 V CB -0.573 31.258 31.823 0.014 0.000 0.825 314 V HN 0.317 nan 8.190 nan 0.000 0.484 315 D N 1.927 122.339 120.400 0.020 0.000 2.638 315 D HA 0.270 4.910 4.640 -0.000 0.000 0.245 315 D C 0.328 176.648 176.300 0.033 0.000 1.176 315 D CA 0.190 54.203 54.000 0.022 0.000 0.996 315 D CB 0.620 41.431 40.800 0.017 0.000 1.012 315 D HN 0.690 nan 8.370 nan 0.000 0.515 316 D N -1.181 119.241 120.400 0.037 0.000 2.602 316 D HA -0.027 4.613 4.640 -0.000 0.000 0.265 316 D C -0.135 176.186 176.300 0.035 0.000 1.454 316 D CA -0.267 53.764 54.000 0.050 0.000 0.795 316 D CB -0.078 40.754 40.800 0.054 0.000 1.140 316 D HN 0.110 nan 8.370 nan 0.000 0.486 317 S N 0.000 115.716 115.700 0.027 0.000 2.498 317 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 317 S CA 0.000 58.211 58.200 0.019 0.000 1.107 317 S CB 0.000 63.209 63.200 0.014 0.000 0.593 317 S HN 0.000 nan 8.310 nan 0.000 0.517