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 1yt1_1_B DATA FIRST_RESID 65 DATA SEQUENCE GSHMLREKSE KFAFQAEVNR MMKLIINSLY KNKEIFLREL ISNASDALDK DATA SEQUENCE IRLISLTDEN ALAGNEELTV KIKCDKEKNL LHVTDTGVGM TREELVKNLG DATA SEQUENCE TIAKSGTSEF LNKMTEAQED GQSTSELIGQ FGVGFYSAFL VADKVIVTSK DATA SEQUENCE HNNDTQHIWE SDSNEFSVIA DPRGNTLGRG TTITLVLKEE ASDYLELDTI DATA SEQUENCE KNLVKKYSQF INFPIYVWSS KTXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXKTVWDWE LMN 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 65 G HA2 0.000 nan 3.960 nan 0.000 0.244 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 65 G C 0.000 174.981 174.900 0.135 0.000 0.946 65 G CA 0.000 45.202 45.100 0.170 0.000 0.502 66 S N 0.327 116.089 115.700 0.103 0.000 2.749 66 S HA 0.313 4.783 4.470 -0.000 0.000 0.246 66 S C 1.183 175.776 174.600 -0.012 0.000 1.023 66 S CA 0.252 58.462 58.200 0.017 0.000 1.012 66 S CB -0.041 63.135 63.200 -0.040 0.000 0.942 66 S HN 0.361 nan 8.310 nan 0.000 0.531 67 H N 1.736 120.798 119.070 -0.013 0.000 2.319 67 H HA 0.023 4.579 4.556 -0.000 0.000 0.299 67 H C 2.061 177.374 175.328 -0.025 0.000 1.092 67 H CA 2.154 58.191 56.048 -0.018 0.000 1.302 67 H CB -0.304 29.449 29.762 -0.015 0.000 1.373 67 H HN 0.405 nan 8.280 nan 0.000 0.497 68 M N 0.278 119.946 119.600 0.114 0.000 2.106 68 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 68 M C 2.535 178.838 176.300 0.004 0.000 1.068 68 M CA 2.110 57.437 55.300 0.045 0.000 1.100 68 M CB -0.276 32.350 32.600 0.044 0.000 1.351 68 M HN 0.393 nan 8.290 nan 0.000 0.404 69 L N -1.134 120.089 121.223 0.001 0.000 2.179 69 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 69 L C 2.193 179.039 176.870 -0.040 0.000 1.096 69 L CA 1.829 56.655 54.840 -0.022 0.000 0.779 69 L CB -1.576 40.473 42.059 -0.018 0.000 0.922 69 L HN 0.384 nan 8.230 nan 0.000 0.443 70 R N -0.060 120.412 120.500 -0.047 0.000 2.062 70 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 70 R C 2.546 178.813 176.300 -0.056 0.000 1.128 70 R CA 1.576 57.636 56.100 -0.067 0.000 0.960 70 R CB -0.272 29.957 30.300 -0.118 0.000 0.855 70 R HN 0.745 nan 8.270 nan 0.000 0.432 71 E N 0.701 120.878 120.200 -0.039 0.000 2.299 71 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 71 E C 0.989 177.542 176.600 -0.077 0.000 0.998 71 E CA 1.219 57.593 56.400 -0.044 0.000 0.851 71 E CB -0.466 29.224 29.700 -0.017 0.000 0.795 71 E HN 0.383 nan 8.360 nan 0.000 0.492 72 K N -0.159 120.190 120.400 -0.085 0.000 3.200 72 K HA -0.169 4.151 4.320 -0.000 0.000 0.272 72 K C 1.223 177.701 176.600 -0.203 0.000 1.150 72 K CA 1.660 57.870 56.287 -0.127 0.000 0.801 72 K CB -3.334 29.089 32.500 -0.129 0.000 1.269 72 K HN 1.310 nan 8.250 nan 0.000 0.500 73 S N -1.418 114.177 115.700 -0.175 0.000 2.607 73 S HA 0.042 4.512 4.470 -0.000 0.000 0.224 73 S C 1.306 175.689 174.600 -0.362 0.000 0.969 73 S CA 0.852 58.903 58.200 -0.248 0.000 0.927 73 S CB 0.213 63.344 63.200 -0.116 0.000 0.772 73 S HN 0.771 nan 8.310 nan 0.000 0.533 74 E N 0.930 120.963 120.200 -0.278 0.000 2.447 74 E HA 0.173 4.523 4.350 -0.000 0.000 0.195 74 E C 0.725 177.125 176.600 -0.333 0.000 1.028 74 E CA 0.413 56.714 56.400 -0.166 0.000 0.876 74 E CB 0.211 29.898 29.700 -0.021 0.000 0.885 74 E HN 0.689 nan 8.360 nan 0.000 0.500 75 K N 1.067 121.130 120.400 -0.562 0.000 2.156 75 K HA 0.538 4.858 4.320 -0.000 0.000 0.271 75 K C -0.805 175.225 176.600 -0.949 0.000 0.995 75 K CA -0.191 55.770 56.287 -0.543 0.000 0.890 75 K CB 0.331 32.629 32.500 -0.338 0.000 1.073 75 K HN -0.049 nan 8.250 nan 0.000 0.454 76 F N -0.150 119.381 119.950 -0.698 0.000 2.620 76 F HA 0.735 5.262 4.527 -0.000 0.000 0.320 76 F C 0.447 175.751 175.800 -0.825 0.000 1.069 76 F CA -1.179 56.313 58.000 -0.846 0.000 0.953 76 F CB 2.547 40.741 39.000 -1.344 0.000 1.322 76 F HN 0.624 nan 8.300 nan 0.000 0.479 77 A N 0.829 123.484 122.820 -0.275 0.000 2.340 77 A HA 0.774 5.094 4.320 -0.000 0.000 0.331 77 A C -1.261 176.351 177.584 0.046 0.000 1.140 77 A CA -0.562 51.410 52.037 -0.110 0.000 0.801 77 A CB 0.459 19.459 19.000 -0.000 0.000 1.234 77 A HN 0.562 nan 8.150 nan 0.000 0.469 78 F N 0.803 120.918 119.950 0.276 0.000 2.450 78 F HA 0.235 4.762 4.527 -0.000 0.000 0.339 78 F C 1.308 177.229 175.800 0.201 0.000 1.146 78 F CA 0.644 58.846 58.000 0.337 0.000 1.267 78 F CB 0.827 39.990 39.000 0.271 0.000 1.178 78 F HN 0.708 nan 8.300 nan 0.000 0.585 79 Q N 1.957 121.995 119.800 0.397 0.000 2.392 79 Q HA 0.222 4.562 4.340 -0.000 0.000 0.262 79 Q C 0.938 177.055 176.000 0.195 0.000 1.003 79 Q CA 0.087 56.033 55.803 0.237 0.000 0.888 79 Q CB 1.399 30.257 28.738 0.200 0.000 1.260 79 Q HN 0.893 nan 8.270 nan 0.000 0.435 80 A N 3.662 126.561 122.820 0.132 0.000 1.873 80 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 80 A C 1.641 179.264 177.584 0.066 0.000 1.193 80 A CA 2.168 54.260 52.037 0.091 0.000 0.629 80 A CB -0.681 18.359 19.000 0.067 0.000 0.826 80 A HN 0.947 nan 8.150 nan 0.000 0.447 81 E N -0.400 119.842 120.200 0.069 0.000 2.160 81 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 81 E C 1.864 178.477 176.600 0.021 0.000 0.991 81 E CA 1.232 57.664 56.400 0.054 0.000 0.810 81 E CB -0.452 29.295 29.700 0.077 0.000 0.742 81 E HN 0.399 nan 8.360 nan 0.000 0.466 82 V N 1.474 121.401 119.914 0.021 0.000 2.453 82 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 82 V C 1.715 177.678 176.094 -0.217 0.000 1.048 82 V CA 1.498 63.726 62.300 -0.119 0.000 1.049 82 V CB -0.464 31.350 31.823 -0.016 0.000 0.672 82 V HN 0.297 nan 8.190 nan 0.000 0.457 83 N N 0.597 119.234 118.700 -0.104 0.000 2.120 83 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 83 N C 1.981 177.422 175.510 -0.115 0.000 1.024 83 N CA 1.392 54.359 53.050 -0.139 0.000 0.852 83 N CB -0.313 38.154 38.487 -0.033 0.000 1.003 83 N HN 0.498 nan 8.380 nan 0.000 0.424 84 R N 0.588 121.052 120.500 -0.059 0.000 2.073 84 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 84 R C 2.318 178.592 176.300 -0.044 0.000 1.134 84 R CA 1.151 57.228 56.100 -0.039 0.000 0.952 84 R CB -0.434 29.859 30.300 -0.012 0.000 0.850 84 R HN 0.242 nan 8.270 nan 0.000 0.433 85 M N 0.597 120.167 119.600 -0.049 0.000 2.082 85 M HA -0.234 4.246 4.480 -0.000 0.000 0.258 85 M C 2.236 178.510 176.300 -0.044 0.000 1.069 85 M CA 1.802 57.094 55.300 -0.014 0.000 1.102 85 M CB -0.014 32.566 32.600 -0.035 0.000 1.336 85 M HN 0.142 nan 8.290 nan 0.000 0.404 86 M N -0.297 119.207 119.600 -0.161 0.000 2.080 86 M HA -0.262 4.218 4.480 -0.000 0.000 0.260 86 M C 2.062 178.340 176.300 -0.037 0.000 1.068 86 M CA 1.913 57.146 55.300 -0.112 0.000 1.109 86 M CB -0.496 31.946 32.600 -0.264 0.000 1.342 86 M HN 0.228 nan 8.290 nan 0.000 0.405 87 K N 0.472 120.837 120.400 -0.059 0.000 2.026 87 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 87 K C 1.894 178.501 176.600 0.012 0.000 1.048 87 K CA 1.241 57.513 56.287 -0.025 0.000 0.929 87 K CB -0.362 32.117 32.500 -0.034 0.000 0.713 87 K HN 0.287 nan 8.250 nan 0.000 0.439 88 L N 0.895 122.123 121.223 0.008 0.000 2.042 88 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 88 L C 2.397 179.292 176.870 0.043 0.000 1.076 88 L CA 1.246 56.094 54.840 0.013 0.000 0.749 88 L CB -0.432 41.620 42.059 -0.012 0.000 0.893 88 L HN 0.208 nan 8.230 nan 0.000 0.432 89 I N -0.258 120.357 120.570 0.076 0.000 2.142 89 I HA -0.331 3.839 4.170 -0.000 0.000 0.240 89 I C 2.423 178.602 176.117 0.104 0.000 1.078 89 I CA 1.592 62.958 61.300 0.110 0.000 1.343 89 I CB -0.216 37.884 38.000 0.167 0.000 1.046 89 I HN 0.182 nan 8.210 nan 0.000 0.405 90 I N 0.821 121.455 120.570 0.106 0.000 2.286 90 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 90 I C 1.929 178.146 176.117 0.167 0.000 1.115 90 I CA 1.229 62.604 61.300 0.124 0.000 1.392 90 I CB -0.512 37.547 38.000 0.098 0.000 1.065 90 I HN 0.326 nan 8.210 nan 0.000 0.418 91 N N 0.423 119.208 118.700 0.142 0.000 2.459 91 N HA -0.075 4.665 4.740 -0.000 0.000 0.181 91 N C 1.682 177.329 175.510 0.229 0.000 1.046 91 N CA 1.441 54.616 53.050 0.208 0.000 0.904 91 N CB 0.028 38.584 38.487 0.115 0.000 0.964 91 N HN 0.396 nan 8.380 nan 0.000 0.444 92 S N -0.959 114.792 115.700 0.085 0.000 2.540 92 S HA 0.276 4.746 4.470 -0.000 0.000 0.222 92 S C 1.252 175.771 174.600 -0.136 0.000 1.008 92 S CA -0.308 57.871 58.200 -0.035 0.000 0.939 92 S CB 0.202 63.387 63.200 -0.025 0.000 0.865 92 S HN 0.102 nan 8.310 nan 0.000 0.499 93 L N 0.959 122.139 121.223 -0.072 0.000 3.016 93 L HA 0.318 4.658 4.340 -0.000 0.000 0.267 93 L C 1.469 178.305 176.870 -0.056 0.000 1.182 93 L CA -0.206 54.589 54.840 -0.075 0.000 0.997 93 L CB -0.165 41.909 42.059 0.024 0.000 1.354 93 L HN 0.394 nan 8.230 nan 0.000 0.569 94 Y N 0.065 120.400 120.300 0.059 0.000 2.465 94 Y HA -0.155 4.395 4.550 -0.000 0.000 0.289 94 Y C 2.054 177.996 175.900 0.070 0.000 1.150 94 Y CA 1.126 59.263 58.100 0.061 0.000 1.293 94 Y CB -1.040 37.447 38.460 0.046 0.000 0.977 94 Y HN 0.048 nan 8.280 nan 0.000 0.556 95 K N 0.569 120.845 120.400 -0.206 0.000 2.367 95 K HA 0.237 4.557 4.320 -0.000 0.000 0.194 95 K C 0.701 177.315 176.600 0.024 0.000 1.027 95 K CA 0.665 56.932 56.287 -0.034 0.000 1.075 95 K CB -0.253 32.136 32.500 -0.185 0.000 0.845 95 K HN 0.424 nan 8.250 nan 0.000 0.529 96 N N 0.331 119.043 118.700 0.020 0.000 2.646 96 N HA 0.171 4.911 4.740 -0.000 0.000 0.303 96 N C 0.339 175.925 175.510 0.127 0.000 1.921 96 N CA -0.187 52.909 53.050 0.076 0.000 0.872 96 N CB 0.333 38.842 38.487 0.036 0.000 1.327 96 N HN 0.268 nan 8.380 nan 0.000 0.492 97 K N 0.094 120.601 120.400 0.178 0.000 2.160 97 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 97 K C 1.310 178.097 176.600 0.312 0.000 1.047 97 K CA 1.609 58.028 56.287 0.219 0.000 0.930 97 K CB 0.134 32.778 32.500 0.240 0.000 0.720 97 K HN 0.582 nan 8.250 nan 0.000 0.450 98 E N 1.602 122.017 120.200 0.358 0.000 2.331 98 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 98 E C 1.766 178.424 176.600 0.095 0.000 1.008 98 E CA 1.290 57.905 56.400 0.358 0.000 0.843 98 E CB -0.722 29.232 29.700 0.424 0.000 0.761 98 E HN 0.484 nan 8.360 nan 0.000 0.507 99 I N 0.146 120.752 120.570 0.061 0.000 2.700 99 I HA -0.147 4.023 4.170 -0.000 0.000 0.261 99 I C 2.225 178.194 176.117 -0.246 0.000 1.219 99 I CA 0.818 62.018 61.300 -0.167 0.000 1.463 99 I CB -1.045 36.912 38.000 -0.071 0.000 1.092 99 I HN 0.192 nan 8.210 nan 0.000 0.452 100 F N 0.875 120.732 119.950 -0.155 0.000 2.126 100 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 100 F C 1.957 177.645 175.800 -0.187 0.000 1.096 100 F CA 1.484 59.377 58.000 -0.179 0.000 1.255 100 F CB -1.183 37.689 39.000 -0.213 0.000 0.997 100 F HN 0.175 nan 8.300 nan 0.000 0.479 101 L N 1.057 121.307 121.223 -1.622 0.000 2.093 101 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 101 L C 2.770 179.307 176.870 -0.554 0.000 1.085 101 L CA 1.673 55.834 54.840 -1.133 0.000 0.755 101 L CB -1.024 40.462 42.059 -0.955 0.000 0.904 101 L HN 0.310 nan 8.230 nan 0.000 0.435 102 R N -0.692 119.338 120.500 -0.784 0.000 2.073 102 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 102 R C 2.051 178.123 176.300 -0.380 0.000 1.134 102 R CA 1.581 57.175 56.100 -0.843 0.000 0.952 102 R CB -0.125 29.357 30.300 -1.364 0.000 0.850 102 R HN 0.352 nan 8.270 nan 0.000 0.433 103 E N 0.804 120.819 120.200 -0.308 0.000 2.110 103 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 103 E C 2.113 178.649 176.600 -0.107 0.000 0.988 103 E CA 1.026 57.334 56.400 -0.154 0.000 0.804 103 E CB -0.234 29.410 29.700 -0.094 0.000 0.745 103 E HN 0.431 nan 8.360 nan 0.000 0.458 104 L N 0.246 121.396 121.223 -0.121 0.000 2.056 104 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 104 L C 2.523 179.363 176.870 -0.050 0.000 1.078 104 L CA 0.762 55.567 54.840 -0.057 0.000 0.749 104 L CB -0.317 41.721 42.059 -0.035 0.000 0.901 104 L HN 0.082 nan 8.230 nan 0.000 0.433 105 I N -1.057 119.471 120.570 -0.070 0.000 2.394 105 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 105 I C 2.803 178.911 176.117 -0.014 0.000 1.136 105 I CA 1.083 62.368 61.300 -0.024 0.000 1.425 105 I CB -0.173 37.827 38.000 0.000 0.000 1.079 105 I HN 0.218 nan 8.210 nan 0.000 0.425 106 S N 1.121 116.798 115.700 -0.038 0.000 2.355 106 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 106 S C 1.870 176.455 174.600 -0.025 0.000 1.031 106 S CA 1.612 59.800 58.200 -0.020 0.000 0.993 106 S CB -0.211 62.964 63.200 -0.042 0.000 0.859 106 S HN 0.409 nan 8.310 nan 0.000 0.453 107 N N 1.804 120.478 118.700 -0.043 0.000 2.188 107 N HA 0.037 4.777 4.740 -0.000 0.000 0.184 107 N C 1.898 177.366 175.510 -0.070 0.000 1.018 107 N CA 1.257 54.271 53.050 -0.060 0.000 0.858 107 N CB -0.890 37.560 38.487 -0.061 0.000 0.989 107 N HN 0.507 nan 8.380 nan 0.000 0.426 108 A N 0.348 123.133 122.820 -0.057 0.000 1.908 108 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 108 A C 2.492 180.008 177.584 -0.113 0.000 1.181 108 A CA 2.049 54.038 52.037 -0.079 0.000 0.627 108 A CB -0.926 18.044 19.000 -0.049 0.000 0.818 108 A HN 0.328 nan 8.150 nan 0.000 0.445 109 S N -0.394 115.282 115.700 -0.040 0.000 2.368 109 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 109 S C 1.676 176.268 174.600 -0.013 0.000 1.030 109 S CA 1.705 59.921 58.200 0.027 0.000 0.999 109 S CB -0.522 62.774 63.200 0.160 0.000 0.844 109 S HN 0.567 nan 8.310 nan 0.000 0.459 110 D N 1.459 121.846 120.400 -0.022 0.000 2.117 110 D HA 0.002 4.642 4.640 -0.000 0.000 0.197 110 D C 2.204 178.452 176.300 -0.085 0.000 0.987 110 D CA 1.294 55.275 54.000 -0.033 0.000 0.829 110 D CB -0.681 40.089 40.800 -0.049 0.000 0.961 110 D HN 0.482 nan 8.370 nan 0.000 0.460 111 A N 0.462 123.205 122.820 -0.128 0.000 1.933 111 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 111 A C 2.345 179.804 177.584 -0.209 0.000 1.175 111 A CA 0.954 52.900 52.037 -0.152 0.000 0.628 111 A CB -0.724 18.184 19.000 -0.154 0.000 0.814 111 A HN 0.221 nan 8.150 nan 0.000 0.444 112 L N -0.728 120.287 121.223 -0.347 0.000 2.109 112 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 112 L C 1.966 178.622 176.870 -0.358 0.000 1.086 112 L CA 1.183 55.666 54.840 -0.594 0.000 0.760 112 L CB -0.537 40.669 42.059 -1.422 0.000 0.910 112 L HN 0.280 nan 8.230 nan 0.000 0.437 113 D N 0.268 120.594 120.400 -0.123 0.000 2.178 113 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 113 D C 2.160 178.469 176.300 0.016 0.000 0.980 113 D CA 1.072 55.133 54.000 0.101 0.000 0.842 113 D CB 0.057 40.936 40.800 0.133 0.000 0.948 113 D HN 0.279 nan 8.370 nan 0.000 0.472 114 K N 0.114 120.488 120.400 -0.043 0.000 2.026 114 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 114 K C 2.088 178.659 176.600 -0.048 0.000 1.048 114 K CA 0.527 56.788 56.287 -0.042 0.000 0.929 114 K CB -0.090 32.376 32.500 -0.057 0.000 0.713 114 K HN 0.038 nan 8.250 nan 0.000 0.439 115 I N 1.505 122.026 120.570 -0.081 0.000 2.394 115 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 115 I C 2.264 178.354 176.117 -0.045 0.000 1.136 115 I CA 1.213 62.463 61.300 -0.084 0.000 1.425 115 I CB -0.174 37.752 38.000 -0.123 0.000 1.079 115 I HN 0.041 nan 8.210 nan 0.000 0.425 116 R N -0.062 120.428 120.500 -0.018 0.000 2.091 116 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 116 R C 2.294 178.608 176.300 0.024 0.000 1.136 116 R CA 1.708 57.829 56.100 0.034 0.000 0.959 116 R CB -0.309 30.064 30.300 0.122 0.000 0.856 116 R HN 0.373 nan 8.270 nan 0.000 0.437 117 L N 0.193 121.426 121.223 0.017 0.000 2.017 117 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 117 L C 2.377 179.246 176.870 -0.001 0.000 1.073 117 L CA 1.263 56.109 54.840 0.010 0.000 0.745 117 L CB -0.308 41.754 42.059 0.006 0.000 0.894 117 L HN 0.256 nan 8.230 nan 0.000 0.432 118 I N -0.332 120.231 120.570 -0.012 0.000 2.361 118 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 118 I C 2.622 178.730 176.117 -0.016 0.000 1.133 118 I CA 1.418 62.708 61.300 -0.016 0.000 1.413 118 I CB -0.259 37.723 38.000 -0.029 0.000 1.073 118 I HN 0.328 nan 8.210 nan 0.000 0.424 119 S N 0.759 116.450 115.700 -0.016 0.000 2.555 119 S HA -0.015 4.455 4.470 -0.000 0.000 0.230 119 S C 1.795 176.392 174.600 -0.004 0.000 0.978 119 S CA 0.512 58.705 58.200 -0.012 0.000 0.934 119 S CB -0.510 62.684 63.200 -0.009 0.000 0.766 119 S HN 0.441 nan 8.310 nan 0.000 0.533 120 L N 1.485 122.708 121.223 -0.001 0.000 2.131 120 L HA 0.017 4.357 4.340 -0.000 0.000 0.206 120 L C 2.992 179.861 176.870 -0.001 0.000 1.087 120 L CA 1.506 56.347 54.840 0.001 0.000 0.767 120 L CB -0.769 41.291 42.059 0.003 0.000 0.917 120 L HN 0.612 nan 8.230 nan 0.000 0.441 121 T N -5.727 108.825 114.554 -0.003 0.000 2.990 121 T HA 0.036 4.386 4.350 -0.000 0.000 0.249 121 T C 0.616 175.314 174.700 -0.005 0.000 1.039 121 T CA -0.248 61.850 62.100 -0.003 0.000 1.036 121 T CB 0.189 69.055 68.868 -0.003 0.000 0.994 121 T HN -0.030 nan 8.240 nan 0.000 0.489 122 D N 1.439 121.835 120.400 -0.008 0.000 2.427 122 D HA 0.455 5.095 4.640 -0.000 0.000 0.226 122 D C 1.138 177.431 176.300 -0.012 0.000 1.076 122 D CA 0.123 54.117 54.000 -0.010 0.000 0.849 122 D CB 1.677 42.468 40.800 -0.014 0.000 1.052 122 D HN 0.417 nan 8.370 nan 0.000 0.515 123 E N 3.431 123.625 120.200 -0.009 0.000 2.268 123 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 123 E C 1.071 177.664 176.600 -0.013 0.000 0.995 123 E CA 0.986 57.381 56.400 -0.009 0.000 0.836 123 E CB -0.458 29.238 29.700 -0.006 0.000 0.763 123 E HN 0.477 nan 8.360 nan 0.000 0.491 124 N N -0.371 118.320 118.700 -0.015 0.000 2.336 124 N HA 0.242 4.982 4.740 -0.000 0.000 0.189 124 N C 1.886 177.377 175.510 -0.032 0.000 1.113 124 N CA 0.729 53.767 53.050 -0.020 0.000 0.858 124 N CB 0.613 39.090 38.487 -0.016 0.000 0.970 124 N HN 0.453 nan 8.380 nan 0.000 0.471 125 A N 1.294 124.093 122.820 -0.036 0.000 1.903 125 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 125 A C 1.899 179.444 177.584 -0.065 0.000 1.191 125 A CA 1.134 53.137 52.037 -0.057 0.000 0.638 125 A CB -0.594 18.377 19.000 -0.050 0.000 0.823 125 A HN 0.273 nan 8.150 nan 0.000 0.451 126 L N -0.803 120.392 121.223 -0.047 0.000 2.611 126 L HA 0.139 4.479 4.340 -0.000 0.000 0.229 126 L C 2.557 179.403 176.870 -0.040 0.000 1.137 126 L CA 0.252 55.064 54.840 -0.046 0.000 0.901 126 L CB -0.420 41.620 42.059 -0.031 0.000 1.098 126 L HN 0.435 nan 8.230 nan 0.000 0.456 127 A N 1.014 123.812 122.820 -0.037 0.000 1.917 127 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 127 A C 2.334 179.900 177.584 -0.031 0.000 1.182 127 A CA 1.941 53.960 52.037 -0.029 0.000 0.633 127 A CB -0.975 18.010 19.000 -0.025 0.000 0.819 127 A HN 0.441 nan 8.150 nan 0.000 0.448 128 G N -1.810 106.965 108.800 -0.041 0.000 2.559 128 G HA2 0.043 4.003 3.960 -0.000 0.000 0.216 128 G HA3 0.043 4.003 3.960 -0.000 0.000 0.216 128 G C 0.474 175.350 174.900 -0.040 0.000 1.126 128 G CA 0.883 45.959 45.100 -0.039 0.000 0.778 128 G HN 0.527 nan 8.290 nan 0.000 0.543 129 N N -0.813 117.860 118.700 -0.044 0.000 3.392 129 N HA 0.005 4.745 4.740 -0.000 0.000 0.223 129 N C 0.018 175.503 175.510 -0.042 0.000 1.137 129 N CA -0.433 52.590 53.050 -0.044 0.000 0.991 129 N CB 1.110 39.563 38.487 -0.056 0.000 1.602 129 N HN -0.179 nan 8.380 nan 0.000 0.702 130 E N 0.987 121.169 120.200 -0.030 0.000 2.274 130 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 130 E C 0.034 176.624 176.600 -0.017 0.000 0.996 130 E CA 0.753 57.140 56.400 -0.021 0.000 0.840 130 E CB 0.276 29.969 29.700 -0.012 0.000 0.772 130 E HN 0.743 nan 8.360 nan 0.000 0.491 131 E N 0.285 120.470 120.200 -0.025 0.000 2.373 131 E HA 0.239 4.589 4.350 -0.000 0.000 0.263 131 E C -0.319 176.265 176.600 -0.026 0.000 1.073 131 E CA -0.212 56.178 56.400 -0.016 0.000 0.894 131 E CB 0.879 30.558 29.700 -0.035 0.000 1.008 131 E HN -0.060 nan 8.360 nan 0.000 0.420 132 L N 2.949 124.178 121.223 0.009 0.000 2.433 132 L HA 0.338 4.678 4.340 -0.000 0.000 0.256 132 L C -0.454 176.429 176.870 0.022 0.000 1.063 132 L CA -0.427 54.398 54.840 -0.025 0.000 0.922 132 L CB 1.034 43.128 42.059 0.058 0.000 1.238 132 L HN 0.813 nan 8.230 nan 0.000 0.466 133 T N -1.159 113.373 114.554 -0.037 0.000 2.838 133 T HA 0.759 5.109 4.350 -0.000 0.000 0.292 133 T C -0.692 173.984 174.700 -0.039 0.000 1.113 133 T CA -0.778 61.338 62.100 0.027 0.000 1.008 133 T CB 2.471 71.388 68.868 0.082 0.000 1.259 133 T HN -0.070 nan 8.240 nan 0.000 0.520 134 V N 1.351 121.273 119.914 0.013 0.000 2.483 134 V HA 0.560 4.680 4.120 -0.000 0.000 0.297 134 V C -0.614 175.487 176.094 0.011 0.000 1.027 134 V CA -0.811 61.483 62.300 -0.009 0.000 0.855 134 V CB 1.542 33.372 31.823 0.011 0.000 0.995 134 V HN 0.871 nan 8.190 nan 0.000 0.424 135 K N 5.654 126.018 120.400 -0.060 0.000 2.450 135 K HA 0.674 4.994 4.320 -0.000 0.000 0.257 135 K C -1.171 175.528 176.600 0.165 0.000 0.953 135 K CA -0.468 55.738 56.287 -0.136 0.000 0.844 135 K CB 2.404 34.452 32.500 -0.753 0.000 1.103 135 K HN 0.540 nan 8.250 nan 0.000 0.429 136 I N 2.885 123.679 120.570 0.373 0.000 2.377 136 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 136 I C -0.266 176.178 176.117 0.545 0.000 0.987 136 I CA -0.653 60.883 61.300 0.393 0.000 1.185 136 I CB 1.462 39.638 38.000 0.293 0.000 1.341 136 I HN 0.422 nan 8.210 nan 0.000 0.455 137 K N 5.740 126.407 120.400 0.445 0.000 2.468 137 K HA 0.569 4.889 4.320 -0.000 0.000 0.252 137 K C -1.701 175.096 176.600 0.329 0.000 0.932 137 K CA -0.460 56.071 56.287 0.407 0.000 0.794 137 K CB 2.038 34.717 32.500 0.299 0.000 1.241 137 K HN 0.655 nan 8.250 nan 0.000 0.428 138 C N 1.970 121.446 119.300 0.294 0.000 2.358 138 C HA 0.440 4.900 4.460 -0.000 0.000 0.342 138 C C -0.414 174.670 174.990 0.157 0.000 1.234 138 C CA -0.522 58.626 59.018 0.216 0.000 1.969 138 C CB 0.699 28.576 27.740 0.228 0.000 2.346 138 C HN 0.776 nan 8.230 nan 0.000 0.525 139 D N 0.968 121.431 120.400 0.106 0.000 2.468 139 D HA 0.256 4.896 4.640 -0.000 0.000 0.272 139 D C 0.873 177.200 176.300 0.046 0.000 1.221 139 D CA -0.159 53.879 54.000 0.063 0.000 0.860 139 D CB 0.618 41.473 40.800 0.092 0.000 1.190 139 D HN 0.658 nan 8.370 nan 0.000 0.509 140 K N 1.215 121.646 120.400 0.052 0.000 2.020 140 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 140 K C 1.965 178.584 176.600 0.033 0.000 1.050 140 K CA 2.406 58.723 56.287 0.051 0.000 0.929 140 K CB -1.442 31.096 32.500 0.063 0.000 0.714 140 K HN 0.491 nan 8.250 nan 0.000 0.443 141 E N 1.355 121.568 120.200 0.021 0.000 2.130 141 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 141 E C 2.081 178.691 176.600 0.016 0.000 0.998 141 E CA 1.922 58.331 56.400 0.015 0.000 0.806 141 E CB -0.533 29.169 29.700 0.002 0.000 0.738 141 E HN 0.781 nan 8.360 nan 0.000 0.459 142 K N -1.099 119.312 120.400 0.019 0.000 2.374 142 K HA 0.106 4.426 4.320 -0.000 0.000 0.196 142 K C 0.611 177.220 176.600 0.016 0.000 1.023 142 K CA 0.361 56.660 56.287 0.021 0.000 1.103 142 K CB 0.440 32.959 32.500 0.033 0.000 0.848 142 K HN 0.339 nan 8.250 nan 0.000 0.528 143 N N 1.251 119.961 118.700 0.017 0.000 2.754 143 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 143 N C -1.379 174.124 175.510 -0.013 0.000 1.093 143 N CA 0.585 53.642 53.050 0.013 0.000 0.699 143 N CB -1.361 37.134 38.487 0.015 0.000 1.016 143 N HN 0.146 nan 8.380 nan 0.000 0.552 144 L N -0.362 120.840 121.223 -0.036 0.000 2.341 144 L HA 0.732 5.072 4.340 -0.000 0.000 0.267 144 L C -0.375 176.388 176.870 -0.178 0.000 1.009 144 L CA -1.248 53.506 54.840 -0.143 0.000 0.819 144 L CB 1.708 43.637 42.059 -0.217 0.000 1.323 144 L HN 0.077 nan 8.230 nan 0.000 0.425 145 L N 1.990 123.062 121.223 -0.251 0.000 2.406 145 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 145 L C -1.006 175.729 176.870 -0.225 0.000 0.980 145 L CA -0.026 54.743 54.840 -0.118 0.000 0.831 145 L CB 1.256 43.343 42.059 0.047 0.000 1.253 145 L HN 0.427 nan 8.230 nan 0.000 0.406 146 H N 4.469 123.614 119.070 0.125 0.000 2.469 146 H HA 0.659 5.215 4.556 -0.000 0.000 0.342 146 H C -1.097 174.312 175.328 0.134 0.000 1.115 146 H CA -0.690 55.426 56.048 0.113 0.000 1.204 146 H CB 2.360 32.181 29.762 0.098 0.000 1.492 146 H HN 0.378 nan 8.280 nan 0.000 0.499 147 V N 3.632 123.678 119.914 0.221 0.000 2.419 147 V HA 0.175 4.295 4.120 -0.000 0.000 0.287 147 V C -0.049 176.110 176.094 0.108 0.000 1.017 147 V CA -0.552 61.840 62.300 0.153 0.000 0.844 147 V CB 1.538 33.425 31.823 0.107 0.000 1.011 147 V HN 0.784 nan 8.190 nan 0.000 0.429 148 T N 3.892 118.496 114.554 0.084 0.000 2.797 148 T HA 0.626 4.976 4.350 -0.000 0.000 0.279 148 T C -0.657 174.026 174.700 -0.029 0.000 0.991 148 T CA -0.528 61.586 62.100 0.023 0.000 0.979 148 T CB 1.551 70.425 68.868 0.010 0.000 0.943 148 T HN 0.914 nan 8.240 nan 0.000 0.444 149 D N -0.092 120.277 120.400 -0.053 0.000 2.527 149 D HA 0.435 5.074 4.640 -0.000 0.000 0.233 149 D C 0.386 176.620 176.300 -0.109 0.000 1.063 149 D CA -0.841 53.102 54.000 -0.095 0.000 0.880 149 D CB 1.105 41.835 40.800 -0.117 0.000 1.457 149 D HN 0.399 nan 8.370 nan 0.000 0.475 150 T N -1.149 113.324 114.554 -0.135 0.000 3.260 150 T HA 0.493 4.843 4.350 -0.000 0.000 0.254 150 T C 0.958 175.563 174.700 -0.158 0.000 0.951 150 T CA -0.481 61.543 62.100 -0.127 0.000 0.918 150 T CB -0.304 68.497 68.868 -0.113 0.000 1.098 150 T HN 0.510 nan 8.240 nan 0.000 0.563 151 G N 0.664 109.358 108.800 -0.178 0.000 2.481 151 G HA2 0.272 4.232 3.960 -0.000 0.000 0.251 151 G HA3 0.272 4.232 3.960 -0.000 0.000 0.251 151 G C 1.106 175.910 174.900 -0.161 0.000 1.492 151 G CA -0.070 44.911 45.100 -0.199 0.000 1.060 151 G HN 0.243 nan 8.290 nan 0.000 0.553 152 V N 0.210 120.035 119.914 -0.149 0.000 2.759 152 V HA 0.290 4.410 4.120 -0.000 0.000 0.256 152 V C 1.600 177.623 176.094 -0.119 0.000 1.080 152 V CA 2.241 64.452 62.300 -0.149 0.000 1.101 152 V CB -1.280 30.488 31.823 -0.091 0.000 0.698 152 V HN 1.943 nan 8.190 nan 0.000 0.477 153 G N 0.053 108.812 108.800 -0.068 0.000 2.804 153 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.230 153 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.230 153 G C -0.575 174.371 174.900 0.076 0.000 1.386 153 G CA 0.230 45.323 45.100 -0.012 0.000 0.875 153 G HN 0.552 nan 8.290 nan 0.000 0.557 154 M N 0.750 120.378 119.600 0.047 0.000 2.446 154 M HA 0.469 4.949 4.480 -0.000 0.000 0.294 154 M C 0.685 176.949 176.300 -0.059 0.000 1.158 154 M CA -0.371 54.907 55.300 -0.037 0.000 0.899 154 M CB 2.635 35.150 32.600 -0.142 0.000 1.687 154 M HN 1.081 nan 8.290 nan 0.000 0.455 155 T N -1.759 112.675 114.554 -0.200 0.000 2.788 155 T HA 0.301 4.651 4.350 -0.000 0.000 0.287 155 T C 1.010 175.558 174.700 -0.253 0.000 1.007 155 T CA -0.516 61.449 62.100 -0.224 0.000 1.005 155 T CB 1.264 69.944 68.868 -0.313 0.000 1.012 155 T HN 0.862 nan 8.240 nan 0.000 0.530 156 R N 0.542 120.798 120.500 -0.407 0.000 2.083 156 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 156 R C 2.693 178.845 176.300 -0.247 0.000 1.137 156 R CA 2.173 57.971 56.100 -0.503 0.000 0.951 156 R CB -1.213 28.592 30.300 -0.825 0.000 0.851 156 R HN 0.912 nan 8.270 nan 0.000 0.434 157 E N 1.271 121.346 120.200 -0.208 0.000 2.118 157 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 157 E C 1.739 178.241 176.600 -0.164 0.000 0.992 157 E CA 1.672 57.981 56.400 -0.152 0.000 0.804 157 E CB -0.555 29.069 29.700 -0.126 0.000 0.741 157 E HN 0.755 nan 8.360 nan 0.000 0.458 158 E N -0.185 119.900 120.200 -0.192 0.000 2.106 158 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 158 E C 2.328 178.789 176.600 -0.233 0.000 0.984 158 E CA 0.857 57.136 56.400 -0.202 0.000 0.806 158 E CB -0.158 29.413 29.700 -0.215 0.000 0.750 158 E HN 0.500 nan 8.360 nan 0.000 0.458 159 L N 0.529 121.620 121.223 -0.220 0.000 2.046 159 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 159 L C 2.444 179.181 176.870 -0.222 0.000 1.077 159 L CA 0.839 55.528 54.840 -0.252 0.000 0.747 159 L CB -0.437 41.579 42.059 -0.072 0.000 0.896 159 L HN 0.072 nan 8.230 nan 0.000 0.432 160 V N 0.219 120.047 119.914 -0.144 0.000 2.270 160 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 160 V C 3.026 179.039 176.094 -0.136 0.000 1.043 160 V CA 2.503 64.705 62.300 -0.164 0.000 1.014 160 V CB -1.031 30.585 31.823 -0.345 0.000 0.645 160 V HN 0.529 nan 8.190 nan 0.000 0.447 161 K N 0.283 120.603 120.400 -0.134 0.000 2.044 161 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 161 K C 1.792 178.331 176.600 -0.102 0.000 1.049 161 K CA 1.669 57.904 56.287 -0.086 0.000 0.945 161 K CB -0.988 31.464 32.500 -0.079 0.000 0.724 161 K HN 0.569 nan 8.250 nan 0.000 0.440 162 N N 0.263 118.857 118.700 -0.177 0.000 2.331 162 N HA 0.038 4.778 4.740 -0.000 0.000 0.180 162 N C 1.470 176.830 175.510 -0.249 0.000 1.019 162 N CA 1.137 54.060 53.050 -0.211 0.000 0.881 162 N CB 0.109 38.431 38.487 -0.274 0.000 0.972 162 N HN 0.439 nan 8.380 nan 0.000 0.435 163 L N -1.936 119.079 121.223 -0.347 0.000 2.609 163 L HA 0.337 4.677 4.340 -0.000 0.000 0.230 163 L C 1.847 178.765 176.870 0.080 0.000 1.087 163 L CA 0.274 54.903 54.840 -0.353 0.000 0.874 163 L CB 0.157 41.586 42.059 -1.050 0.000 1.114 163 L HN 0.102 nan 8.230 nan 0.000 0.488 164 G N -0.181 108.590 108.800 -0.047 0.000 2.887 164 G HA2 0.071 4.031 3.960 -0.000 0.000 0.211 164 G HA3 0.071 4.031 3.960 -0.000 0.000 0.211 164 G C 0.661 175.772 174.900 0.351 0.000 1.152 164 G CA 0.820 46.029 45.100 0.182 0.000 0.769 164 G HN 0.334 nan 8.290 nan 0.000 0.541 165 T N -2.476 112.204 114.554 0.210 0.000 2.831 165 T HA 0.720 5.070 4.350 -0.000 0.000 0.287 165 T C -1.383 173.397 174.700 0.133 0.000 1.070 165 T CA -0.858 61.346 62.100 0.174 0.000 1.010 165 T CB 2.638 71.576 68.868 0.117 0.000 1.264 165 T HN 0.218 nan 8.240 nan 0.000 0.532 166 I N -0.385 120.251 120.570 0.111 0.000 2.841 166 I HA 0.816 4.986 4.170 -0.000 0.000 0.298 166 I C -0.273 175.898 176.117 0.090 0.000 1.304 166 I CA -0.205 61.151 61.300 0.093 0.000 1.019 166 I CB 1.576 39.660 38.000 0.140 0.000 1.282 166 I HN 1.144 nan 8.210 nan 0.000 0.432 167 A N 4.144 127.004 122.820 0.066 0.000 1.663 167 A HA 0.604 4.924 4.320 -0.000 0.000 0.152 167 A C 1.099 178.744 177.584 0.101 0.000 1.634 167 A CA 0.844 52.928 52.037 0.078 0.000 1.780 167 A CB -0.800 18.221 19.000 0.035 0.000 1.649 167 A HN 1.678 nan 8.150 nan 0.000 1.147 168 K N -0.641 119.767 120.400 0.013 0.000 2.971 168 K HA 0.056 4.376 4.320 -0.000 0.000 0.265 168 K C 1.428 178.096 176.600 0.113 0.000 1.052 168 K CA 2.173 58.456 56.287 -0.006 0.000 0.780 168 K CB -3.097 29.278 32.500 -0.208 0.000 1.214 168 K HN 2.698 nan 8.250 nan 0.000 0.478 169 S N -2.610 113.153 115.700 0.105 0.000 3.368 169 S HA 0.133 4.603 4.470 -0.000 0.000 0.381 169 S C 1.969 176.657 174.600 0.146 0.000 0.975 169 S CA 1.921 60.183 58.200 0.104 0.000 1.199 169 S CB -1.723 61.516 63.200 0.066 0.000 0.902 169 S HN 2.526 nan 8.310 nan 0.000 0.472 170 G N -1.627 107.316 108.800 0.238 0.000 4.541 170 G HA2 0.394 4.354 3.960 -0.000 0.000 0.246 170 G HA3 0.394 4.354 3.960 -0.000 0.000 0.246 170 G C 0.727 175.644 174.900 0.028 0.000 1.034 170 G CA 1.191 46.415 45.100 0.206 0.000 0.818 170 G HN 0.497 nan 8.290 nan 0.000 0.359 171 T N 1.097 115.751 114.554 0.167 0.000 2.777 171 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 171 T C 2.743 177.434 174.700 -0.015 0.000 1.040 171 T CA 1.845 63.985 62.100 0.067 0.000 1.141 171 T CB -0.086 68.912 68.868 0.216 0.000 0.868 171 T HN 0.236 nan 8.240 nan 0.000 0.444 172 S N 1.344 117.054 115.700 0.017 0.000 2.365 172 S HA -0.154 4.316 4.470 -0.000 0.000 0.221 172 S C 2.695 177.276 174.600 -0.032 0.000 1.037 172 S CA 1.737 59.938 58.200 0.002 0.000 1.060 172 S CB -0.894 62.315 63.200 0.014 0.000 0.974 172 S HN 0.796 nan 8.310 nan 0.000 0.427 173 E N 0.889 121.067 120.200 -0.036 0.000 2.118 173 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 173 E C 1.682 178.223 176.600 -0.097 0.000 0.992 173 E CA 1.500 57.869 56.400 -0.052 0.000 0.804 173 E CB -1.155 28.530 29.700 -0.025 0.000 0.741 173 E HN 0.602 nan 8.360 nan 0.000 0.458 174 F N 0.563 120.310 119.950 -0.338 0.000 2.102 174 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 174 F C 2.259 177.900 175.800 -0.264 0.000 1.105 174 F CA 1.614 59.352 58.000 -0.437 0.000 1.239 174 F CB -0.035 38.339 39.000 -1.043 0.000 0.991 174 F HN 0.147 nan 8.300 nan 0.000 0.474 175 L N 0.161 121.283 121.223 -0.168 0.000 2.265 175 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 175 L C 1.753 178.506 176.870 -0.194 0.000 1.117 175 L CA 1.099 55.841 54.840 -0.164 0.000 0.782 175 L CB -0.761 41.274 42.059 -0.040 0.000 0.914 175 L HN 0.207 nan 8.230 nan 0.000 0.441 176 N N 0.014 118.611 118.700 -0.172 0.000 2.173 176 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 176 N C 1.701 177.104 175.510 -0.178 0.000 1.025 176 N CA 0.939 53.907 53.050 -0.136 0.000 0.852 176 N CB -0.011 38.421 38.487 -0.092 0.000 0.998 176 N HN 0.186 nan 8.380 nan 0.000 0.427 177 K N -0.048 120.205 120.400 -0.245 0.000 2.097 177 K HA -0.000 4.320 4.320 -0.000 0.000 0.206 177 K C 1.664 178.074 176.600 -0.317 0.000 1.049 177 K CA 0.833 56.968 56.287 -0.254 0.000 0.933 177 K CB -0.037 32.306 32.500 -0.262 0.000 0.717 177 K HN 0.150 nan 8.250 nan 0.000 0.442 178 M N 0.452 119.765 119.600 -0.479 0.000 2.086 178 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 178 M C 2.187 178.360 176.300 -0.212 0.000 1.067 178 M CA 1.806 56.863 55.300 -0.406 0.000 1.116 178 M CB -1.188 31.127 32.600 -0.477 0.000 1.348 178 M HN 0.105 nan 8.290 nan 0.000 0.407 179 T N 0.762 115.210 114.554 -0.176 0.000 2.708 179 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 179 T C 2.086 176.732 174.700 -0.089 0.000 1.037 179 T CA 2.159 64.196 62.100 -0.105 0.000 1.146 179 T CB -0.580 68.237 68.868 -0.085 0.000 0.865 179 T HN 0.637 nan 8.240 nan 0.000 0.435 180 E N 1.210 121.349 120.200 -0.101 0.000 2.160 180 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 180 E C 2.266 178.822 176.600 -0.072 0.000 0.991 180 E CA 1.448 57.801 56.400 -0.078 0.000 0.810 180 E CB -1.044 28.608 29.700 -0.081 0.000 0.742 180 E HN 0.653 nan 8.360 nan 0.000 0.466 181 A N 0.003 122.767 122.820 -0.094 0.000 1.968 181 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 181 A C 2.274 179.823 177.584 -0.057 0.000 1.169 181 A CA 1.540 53.530 52.037 -0.079 0.000 0.638 181 A CB -0.101 18.838 19.000 -0.102 0.000 0.812 181 A HN 0.541 nan 8.150 nan 0.000 0.446 182 Q N -1.212 118.554 119.800 -0.056 0.000 2.212 182 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 182 Q C 2.346 178.334 176.000 -0.020 0.000 0.950 182 Q CA 1.267 57.051 55.803 -0.031 0.000 0.863 182 Q CB -0.173 28.551 28.738 -0.023 0.000 0.944 182 Q HN 0.827 nan 8.270 nan 0.000 0.465 183 E N 1.262 121.446 120.200 -0.027 0.000 2.046 183 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 183 E C 1.431 178.021 176.600 -0.017 0.000 0.982 183 E CA 1.550 57.938 56.400 -0.020 0.000 0.800 183 E CB -1.183 28.502 29.700 -0.025 0.000 0.756 183 E HN 0.639 nan 8.360 nan 0.000 0.449 184 D N -0.490 119.896 120.400 -0.023 0.000 2.319 184 D HA 0.395 5.035 4.640 -0.000 0.000 0.230 184 D C 1.482 177.772 176.300 -0.018 0.000 1.094 184 D CA 0.793 54.781 54.000 -0.019 0.000 0.856 184 D CB -0.873 39.913 40.800 -0.023 0.000 0.915 184 D HN 1.146 nan 8.370 nan 0.000 0.517 185 G N -1.190 107.599 108.800 -0.017 0.000 2.395 185 G HA2 0.149 4.109 3.960 -0.000 0.000 0.300 185 G HA3 0.149 4.109 3.960 -0.000 0.000 0.300 185 G C 0.500 175.387 174.900 -0.022 0.000 0.998 185 G CA 1.275 46.365 45.100 -0.016 0.000 1.046 185 G HN 1.327 nan 8.290 nan 0.000 0.513 186 Q N -0.884 118.898 119.800 -0.029 0.000 2.162 186 Q HA 0.828 5.168 4.340 -0.000 0.000 0.197 186 Q C 0.745 176.726 176.000 -0.033 0.000 1.013 186 Q CA 0.275 56.061 55.803 -0.028 0.000 1.040 186 Q CB 0.723 29.442 28.738 -0.031 0.000 1.114 186 Q HN 1.416 nan 8.270 nan 0.000 0.547 187 S N -0.828 114.858 115.700 -0.024 0.000 2.499 187 S HA 0.403 4.873 4.470 -0.000 0.000 0.279 187 S C 0.785 175.375 174.600 -0.017 0.000 1.219 187 S CA 0.150 58.338 58.200 -0.020 0.000 1.062 187 S CB 0.485 63.682 63.200 -0.005 0.000 0.978 187 S HN 1.006 nan 8.310 nan 0.000 0.489 188 T N 0.776 115.320 114.554 -0.017 0.000 3.040 188 T HA 0.037 4.387 4.350 -0.000 0.000 0.250 188 T C 1.905 176.635 174.700 0.049 0.000 1.058 188 T CA 0.555 62.653 62.100 -0.003 0.000 0.988 188 T CB -0.335 68.518 68.868 -0.025 0.000 0.993 188 T HN 0.618 nan 8.240 nan 0.000 0.519 189 S N 1.707 117.429 115.700 0.037 0.000 2.400 189 S HA -0.105 4.365 4.470 -0.000 0.000 0.232 189 S C 2.192 176.830 174.600 0.064 0.000 1.025 189 S CA 1.437 59.665 58.200 0.047 0.000 0.993 189 S CB -1.015 62.201 63.200 0.027 0.000 0.808 189 S HN 0.794 nan 8.310 nan 0.000 0.478 190 E N 1.879 122.117 120.200 0.063 0.000 2.046 190 E HA 0.176 4.526 4.350 -0.000 0.000 0.190 190 E C 2.096 178.770 176.600 0.123 0.000 0.982 190 E CA 1.103 57.547 56.400 0.072 0.000 0.800 190 E CB -1.114 28.619 29.700 0.054 0.000 0.756 190 E HN 0.645 nan 8.360 nan 0.000 0.449 191 L N -0.089 121.228 121.223 0.156 0.000 1.990 191 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 191 L C 2.921 180.068 176.870 0.463 0.000 1.072 191 L CA 1.667 56.688 54.840 0.302 0.000 0.755 191 L CB -0.597 41.583 42.059 0.202 0.000 0.889 191 L HN 0.320 nan 8.230 nan 0.000 0.432 192 I N -0.082 120.731 120.570 0.404 0.000 2.087 192 I HA -0.332 3.838 4.170 -0.000 0.000 0.240 192 I C 2.627 178.851 176.117 0.178 0.000 1.054 192 I CA 1.856 63.373 61.300 0.361 0.000 1.311 192 I CB -1.053 37.094 38.000 0.246 0.000 1.024 192 I HN 0.366 nan 8.210 nan 0.000 0.402 193 G N -0.402 108.469 108.800 0.119 0.000 2.446 193 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.217 193 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.217 193 G C 1.771 176.700 174.900 0.049 0.000 1.168 193 G CA 1.416 46.548 45.100 0.053 0.000 0.771 193 G HN 0.493 nan 8.290 nan 0.000 0.551 194 Q N -0.089 119.771 119.800 0.101 0.000 2.077 194 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 194 Q C 2.308 178.365 176.000 0.095 0.000 0.989 194 Q CA 1.872 57.738 55.803 0.106 0.000 0.853 194 Q CB -0.859 27.976 28.738 0.161 0.000 0.907 194 Q HN 0.582 nan 8.270 nan 0.000 0.418 195 F N 0.295 120.161 119.950 -0.140 0.000 2.710 195 F HA 0.379 4.906 4.527 -0.000 0.000 0.298 195 F C 1.561 177.193 175.800 -0.280 0.000 1.137 195 F CA 0.885 58.669 58.000 -0.360 0.000 1.444 195 F CB 0.082 38.400 39.000 -1.137 0.000 1.111 195 F HN 0.493 nan 8.300 nan 0.000 0.580 196 G N 0.858 109.523 108.800 -0.225 0.000 2.248 196 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.263 196 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.263 196 G C 0.325 175.107 174.900 -0.196 0.000 1.082 196 G CA 0.386 45.346 45.100 -0.233 0.000 0.863 196 G HN 1.073 nan 8.290 nan 0.000 0.495 197 V N -2.907 116.974 119.914 -0.054 0.000 3.070 197 V HA 0.669 4.789 4.120 -0.000 0.000 0.345 197 V C 1.876 178.101 176.094 0.218 0.000 1.403 197 V CA 1.059 63.449 62.300 0.150 0.000 1.155 197 V CB 0.172 32.155 31.823 0.266 0.000 1.140 197 V HN 0.865 nan 8.190 nan 0.000 0.505 198 G N 0.636 109.494 108.800 0.097 0.000 2.479 198 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 198 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 198 G C 1.124 176.047 174.900 0.039 0.000 1.115 198 G CA 1.194 46.338 45.100 0.073 0.000 0.757 198 G HN 0.603 nan 8.290 nan 0.000 0.560 199 F N 1.183 121.026 119.950 -0.178 0.000 2.091 199 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 199 F C 2.270 177.884 175.800 -0.310 0.000 1.103 199 F CA 1.265 59.064 58.000 -0.335 0.000 1.228 199 F CB -0.339 38.309 39.000 -0.588 0.000 0.984 199 F HN 0.230 nan 8.300 nan 0.000 0.477 200 Y N 0.621 120.895 120.300 -0.044 0.000 2.483 200 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 200 Y C 2.816 178.706 175.900 -0.016 0.000 1.143 200 Y CA 1.039 59.124 58.100 -0.025 0.000 1.289 200 Y CB -1.377 37.188 38.460 0.176 0.000 0.983 200 Y HN 0.239 nan 8.280 nan 0.000 0.556 201 S N -0.539 115.197 115.700 0.060 0.000 2.507 201 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 201 S C 2.154 176.735 174.600 -0.031 0.000 0.988 201 S CA 0.506 58.747 58.200 0.068 0.000 0.944 201 S CB -0.519 62.728 63.200 0.079 0.000 0.762 201 S HN 0.376 nan 8.310 nan 0.000 0.526 202 A N 1.119 123.792 122.820 -0.244 0.000 1.972 202 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 202 A C 1.615 178.942 177.584 -0.428 0.000 1.169 202 A CA 0.964 52.759 52.037 -0.403 0.000 0.635 202 A CB -0.979 17.614 19.000 -0.678 0.000 0.810 202 A HN 0.556 nan 8.150 nan 0.000 0.446 203 F N -0.070 119.789 119.950 -0.152 0.000 2.546 203 F HA 0.023 4.550 4.527 -0.000 0.000 0.298 203 F C 1.796 177.546 175.800 -0.083 0.000 1.120 203 F CA 0.411 58.356 58.000 -0.092 0.000 1.456 203 F CB -0.460 38.522 39.000 -0.031 0.000 1.088 203 F HN 0.120 nan 8.300 nan 0.000 0.572 204 L N -0.460 120.787 121.223 0.039 0.000 2.083 204 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 204 L C 1.996 178.828 176.870 -0.064 0.000 1.083 204 L CA 1.210 56.064 54.840 0.023 0.000 0.752 204 L CB -0.410 41.668 42.059 0.032 0.000 0.899 204 L HN 0.183 nan 8.230 nan 0.000 0.433 205 V N -5.178 114.585 119.914 -0.252 0.000 3.432 205 V HA 0.566 4.686 4.120 -0.000 0.000 0.298 205 V C 0.376 176.320 176.094 -0.249 0.000 1.464 205 V CA -0.082 62.030 62.300 -0.314 0.000 1.046 205 V CB 0.084 31.455 31.823 -0.753 0.000 0.887 205 V HN 0.107 nan 8.190 nan 0.000 0.441 206 A N -0.253 122.455 122.820 -0.187 0.000 2.371 206 A HA 0.706 5.026 4.320 -0.000 0.000 0.311 206 A C 0.202 177.814 177.584 0.046 0.000 1.068 206 A CA -0.195 51.773 52.037 -0.117 0.000 0.744 206 A CB 1.510 20.375 19.000 -0.226 0.000 1.239 206 A HN 0.105 nan 8.150 nan 0.000 0.435 207 D N 0.151 120.585 120.400 0.057 0.000 2.234 207 D HA 0.054 4.694 4.640 -0.000 0.000 0.205 207 D C 0.202 176.608 176.300 0.177 0.000 0.962 207 D CA 1.414 55.483 54.000 0.115 0.000 0.855 207 D CB 0.400 41.241 40.800 0.069 0.000 0.951 207 D HN 0.462 nan 8.370 nan 0.000 0.500 208 K N -0.065 120.409 120.400 0.123 0.000 2.501 208 K HA 0.417 4.737 4.320 -0.000 0.000 0.252 208 K C -1.696 174.941 176.600 0.062 0.000 0.934 208 K CA -0.587 55.791 56.287 0.153 0.000 0.797 208 K CB 2.409 34.974 32.500 0.108 0.000 1.270 208 K HN -0.350 nan 8.250 nan 0.000 0.431 209 V N 5.452 125.434 119.914 0.113 0.000 2.487 209 V HA 0.568 4.688 4.120 -0.000 0.000 0.298 209 V C -0.502 175.784 176.094 0.320 0.000 1.028 209 V CA -0.699 61.640 62.300 0.064 0.000 0.860 209 V CB 1.412 33.116 31.823 -0.199 0.000 0.991 209 V HN 0.677 nan 8.190 nan 0.000 0.427 210 I N 4.601 125.332 120.570 0.269 0.000 2.433 210 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 210 I C -0.763 175.561 176.117 0.345 0.000 1.001 210 I CA -0.898 60.602 61.300 0.333 0.000 1.119 210 I CB 2.266 40.391 38.000 0.209 0.000 1.289 210 I HN 0.260 nan 8.210 nan 0.000 0.438 211 V N 4.690 124.861 119.914 0.429 0.000 2.325 211 V HA 0.295 4.415 4.120 -0.000 0.000 0.280 211 V C -0.125 176.089 176.094 0.199 0.000 1.016 211 V CA -0.426 62.020 62.300 0.243 0.000 0.818 211 V CB 1.401 33.257 31.823 0.056 0.000 1.019 211 V HN 0.742 nan 8.190 nan 0.000 0.434 212 T N 3.507 118.146 114.554 0.142 0.000 2.744 212 T HA 0.537 4.887 4.350 -0.000 0.000 0.291 212 T C -0.046 174.697 174.700 0.071 0.000 0.957 212 T CA -0.147 62.023 62.100 0.116 0.000 1.002 212 T CB 1.308 70.232 68.868 0.094 0.000 0.919 212 T HN 0.591 nan 8.240 nan 0.000 0.468 213 S N 2.053 117.800 115.700 0.077 0.000 2.540 213 S HA 0.663 5.133 4.470 -0.000 0.000 0.275 213 S C -1.444 173.200 174.600 0.074 0.000 1.123 213 S CA -0.866 57.361 58.200 0.045 0.000 0.907 213 S CB 1.267 64.469 63.200 0.004 0.000 1.081 213 S HN 0.558 nan 8.310 nan 0.000 0.476 214 K N 3.016 123.446 120.400 0.050 0.000 2.535 214 K HA 0.396 4.716 4.320 -0.000 0.000 0.253 214 K C -1.312 175.323 176.600 0.058 0.000 0.953 214 K CA -0.534 55.792 56.287 0.064 0.000 0.863 214 K CB 0.570 33.088 32.500 0.029 0.000 1.111 214 K HN 0.764 nan 8.250 nan 0.000 0.431 215 H N 3.511 122.577 119.070 -0.007 0.000 2.479 215 H HA 0.330 4.886 4.556 -0.000 0.000 0.335 215 H C 0.112 175.430 175.328 -0.016 0.000 1.142 215 H CA -0.276 55.756 56.048 -0.027 0.000 1.234 215 H CB 1.515 31.252 29.762 -0.042 0.000 1.503 215 H HN 0.637 nan 8.280 nan 0.000 0.510 216 N N 2.425 120.941 118.700 -0.307 0.000 2.192 216 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 216 N C 0.475 176.062 175.510 0.128 0.000 1.013 216 N CA 0.961 53.956 53.050 -0.091 0.000 0.863 216 N CB 0.059 38.431 38.487 -0.192 0.000 0.990 216 N HN 0.555 nan 8.380 nan 0.000 0.430 217 N N 0.652 119.612 118.700 0.433 0.000 2.313 217 N HA 0.030 4.770 4.740 -0.000 0.000 0.207 217 N C -0.552 175.031 175.510 0.121 0.000 1.141 217 N CA 0.264 53.446 53.050 0.219 0.000 0.830 217 N CB 0.479 39.059 38.487 0.154 0.000 1.008 217 N HN 0.262 nan 8.380 nan 0.000 0.481 218 D N -1.297 119.190 120.400 0.145 0.000 2.692 218 D HA 0.186 4.826 4.640 -0.000 0.000 0.303 218 D C -0.642 175.741 176.300 0.139 0.000 1.278 218 D CA -0.313 53.750 54.000 0.106 0.000 0.852 218 D CB 1.044 41.873 40.800 0.047 0.000 1.375 218 D HN 0.037 nan 8.370 nan 0.000 0.453 219 T N -1.660 113.008 114.554 0.190 0.000 2.881 219 T HA 0.436 4.786 4.350 -0.000 0.000 0.278 219 T C 0.333 175.162 174.700 0.215 0.000 0.982 219 T CA -0.685 61.503 62.100 0.147 0.000 0.989 219 T CB 0.907 69.821 68.868 0.077 0.000 1.058 219 T HN 0.347 nan 8.240 nan 0.000 0.529 220 Q N 0.735 120.583 119.800 0.080 0.000 2.311 220 Q HA 0.190 4.530 4.340 -0.000 0.000 0.272 220 Q C -1.063 174.929 176.000 -0.013 0.000 1.012 220 Q CA 0.197 56.048 55.803 0.080 0.000 0.891 220 Q CB 0.160 28.911 28.738 0.021 0.000 1.201 220 Q HN 0.772 nan 8.270 nan 0.000 0.391 221 H N 2.051 121.154 119.070 0.055 0.000 2.834 221 H HA 0.574 5.130 4.556 -0.000 0.000 0.369 221 H C -0.950 174.440 175.328 0.104 0.000 1.174 221 H CA -0.602 55.494 56.048 0.079 0.000 1.165 221 H CB 1.417 31.230 29.762 0.085 0.000 1.820 221 H HN 0.534 nan 8.280 nan 0.000 0.558 222 I N 1.071 121.791 120.570 0.249 0.000 2.466 222 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 222 I C -1.191 175.120 176.117 0.325 0.000 1.026 222 I CA -0.571 60.871 61.300 0.237 0.000 1.078 222 I CB 1.675 39.770 38.000 0.160 0.000 1.249 222 I HN 0.431 nan 8.210 nan 0.000 0.429 223 W N 7.285 128.663 121.300 0.130 0.000 2.520 223 W HA 0.570 5.230 4.660 -0.000 0.000 0.323 223 W C -0.748 175.880 176.519 0.181 0.000 1.062 223 W CA -0.109 57.328 57.345 0.153 0.000 1.215 223 W CB 1.345 30.839 29.460 0.056 0.000 1.340 223 W HN 0.525 nan 8.180 nan 0.000 0.516 224 E N 3.480 123.574 120.200 -0.175 0.000 2.366 224 E HA 0.695 5.045 4.350 -0.000 0.000 0.278 224 E C -1.456 174.878 176.600 -0.444 0.000 0.923 224 E CA -1.033 55.287 56.400 -0.134 0.000 0.761 224 E CB 2.054 31.769 29.700 0.025 0.000 1.231 224 E HN 0.242 nan 8.360 nan 0.000 0.443 225 S N 0.981 116.589 115.700 -0.153 0.000 2.542 225 S HA 0.338 4.808 4.470 -0.000 0.000 0.276 225 S C -1.322 173.486 174.600 0.347 0.000 1.148 225 S CA -0.319 57.916 58.200 0.059 0.000 0.886 225 S CB 1.038 64.295 63.200 0.096 0.000 1.109 225 S HN 0.685 nan 8.310 nan 0.000 0.458 226 D N 1.941 122.504 120.400 0.272 0.000 2.402 226 D HA 0.166 4.806 4.640 -0.000 0.000 0.216 226 D C 0.941 177.304 176.300 0.105 0.000 1.128 226 D CA 0.800 54.950 54.000 0.250 0.000 0.833 226 D CB 0.010 40.890 40.800 0.133 0.000 0.971 226 D HN 1.246 nan 8.370 nan 0.000 0.503 227 S N -0.551 115.182 115.700 0.055 0.000 2.765 227 S HA -0.243 4.227 4.470 -0.000 0.000 0.266 227 S C 0.596 175.182 174.600 -0.022 0.000 1.302 227 S CA 0.801 58.794 58.200 -0.345 0.000 1.274 227 S CB -2.444 60.171 63.200 -0.976 0.000 1.559 227 S HN 0.378 nan 8.310 nan 0.000 0.658 228 N N 2.490 121.269 118.700 0.131 0.000 2.299 228 N HA 0.256 4.996 4.740 -0.000 0.000 0.187 228 N C 0.376 176.021 175.510 0.224 0.000 1.099 228 N CA 1.008 54.140 53.050 0.136 0.000 0.867 228 N CB 0.435 38.959 38.487 0.062 0.000 0.974 228 N HN 1.041 nan 8.380 nan 0.000 0.477 229 E N -0.556 119.843 120.200 0.330 0.000 2.373 229 E HA 0.249 4.599 4.350 -0.000 0.000 0.272 229 E C -1.615 175.044 176.600 0.098 0.000 1.231 229 E CA -0.953 55.526 56.400 0.132 0.000 0.906 229 E CB 0.644 30.334 29.700 -0.017 0.000 1.397 229 E HN -0.092 nan 8.360 nan 0.000 0.410 230 F N -0.322 119.461 119.950 -0.279 0.000 2.668 230 F HA 0.834 5.361 4.527 -0.000 0.000 0.309 230 F C -1.398 174.253 175.800 -0.249 0.000 1.117 230 F CA -0.082 57.652 58.000 -0.444 0.000 0.951 230 F CB 1.879 40.374 39.000 -0.843 0.000 1.323 230 F HN 0.802 nan 8.300 nan 0.000 0.451 231 S N 1.170 116.825 115.700 -0.075 0.000 2.569 231 S HA 0.907 5.377 4.470 -0.000 0.000 0.280 231 S C -1.954 172.755 174.600 0.181 0.000 1.111 231 S CA -0.736 57.497 58.200 0.056 0.000 0.887 231 S CB 1.771 64.957 63.200 -0.024 0.000 1.095 231 S HN 0.982 nan 8.310 nan 0.000 0.476 232 V N 2.801 122.914 119.914 0.332 0.000 2.577 232 V HA 0.645 4.765 4.120 -0.000 0.000 0.303 232 V C -0.338 175.933 176.094 0.296 0.000 1.042 232 V CA -0.610 61.901 62.300 0.351 0.000 0.872 232 V CB 1.047 33.117 31.823 0.412 0.000 0.998 232 V HN 1.027 nan 8.190 nan 0.000 0.423 233 I N 1.535 122.253 120.570 0.247 0.000 2.934 233 I HA 1.004 5.174 4.170 -0.000 0.000 0.306 233 I C 0.137 176.320 176.117 0.110 0.000 1.110 233 I CA -1.093 60.310 61.300 0.172 0.000 1.019 233 I CB 2.258 40.312 38.000 0.090 0.000 1.227 233 I HN 0.599 nan 8.210 nan 0.000 0.434 234 A N 2.302 125.105 122.820 -0.028 0.000 2.440 234 A HA 0.160 4.480 4.320 -0.000 0.000 0.251 234 A C -0.166 177.319 177.584 -0.165 0.000 1.089 234 A CA -0.083 51.761 52.037 -0.322 0.000 0.779 234 A CB 0.056 18.917 19.000 -0.232 0.000 1.022 234 A HN 0.786 nan 8.150 nan 0.000 0.492 235 D N 3.588 123.875 120.400 -0.187 0.000 2.342 235 D HA 0.144 4.784 4.640 -0.000 0.000 0.260 235 D C -1.184 175.080 176.300 -0.060 0.000 1.278 235 D CA -1.542 52.415 54.000 -0.071 0.000 0.910 235 D CB 0.959 41.734 40.800 -0.042 0.000 1.079 235 D HN 0.299 nan 8.370 nan 0.000 0.496 236 P HA -0.091 nan 4.420 nan 0.000 0.231 236 P C 0.725 178.012 177.300 -0.021 0.000 1.158 236 P CA 0.502 63.587 63.100 -0.026 0.000 0.763 236 P CB 0.329 32.021 31.700 -0.013 0.000 0.805 237 R N -0.711 119.777 120.500 -0.020 0.000 2.300 237 R HA 0.281 4.621 4.340 -0.000 0.000 0.199 237 R C 1.392 177.680 176.300 -0.020 0.000 0.920 237 R CA 0.508 56.598 56.100 -0.017 0.000 1.046 237 R CB -0.139 30.152 30.300 -0.014 0.000 0.984 237 R HN 0.205 nan 8.270 nan 0.000 0.493 238 G N 1.769 110.553 108.800 -0.027 0.000 2.584 238 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.229 238 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.229 238 G C -0.762 174.126 174.900 -0.019 0.000 1.320 238 G CA -0.211 44.874 45.100 -0.025 0.000 0.891 238 G HN 0.385 nan 8.290 nan 0.000 0.573 239 N N 0.881 119.574 118.700 -0.012 0.000 2.482 239 N HA 0.451 5.191 4.740 -0.000 0.000 0.242 239 N C 1.422 176.925 175.510 -0.011 0.000 1.100 239 N CA 0.901 53.947 53.050 -0.006 0.000 0.946 239 N CB 0.711 39.197 38.487 -0.001 0.000 1.227 239 N HN 0.965 nan 8.380 nan 0.000 0.508 240 T N 0.206 114.752 114.554 -0.013 0.000 3.015 240 T HA 0.125 4.475 4.350 -0.000 0.000 0.250 240 T C 1.589 176.275 174.700 -0.022 0.000 1.057 240 T CA 0.086 62.174 62.100 -0.019 0.000 1.066 240 T CB -0.115 68.739 68.868 -0.024 0.000 0.959 240 T HN 0.328 nan 8.240 nan 0.000 0.488 241 L N 0.660 121.872 121.223 -0.018 0.000 2.209 241 L HA 0.323 4.663 4.340 -0.000 0.000 0.207 241 L C 2.513 179.364 176.870 -0.031 0.000 1.094 241 L CA 1.018 55.843 54.840 -0.025 0.000 0.790 241 L CB -0.713 41.335 42.059 -0.018 0.000 0.932 241 L HN 0.628 nan 8.230 nan 0.000 0.447 242 G N 0.282 109.067 108.800 -0.025 0.000 3.757 242 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.215 242 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.215 242 G C 0.522 175.399 174.900 -0.038 0.000 1.411 242 G CA 0.292 45.374 45.100 -0.030 0.000 0.896 242 G HN 0.332 nan 8.290 nan 0.000 0.581 243 R N 0.008 120.479 120.500 -0.049 0.000 2.633 243 R HA 0.548 4.888 4.340 -0.000 0.000 0.255 243 R C -0.010 176.247 176.300 -0.072 0.000 1.106 243 R CA 0.707 56.766 56.100 -0.068 0.000 0.959 243 R CB 0.769 31.012 30.300 -0.096 0.000 1.259 243 R HN 2.263 nan 8.270 nan 0.000 0.453 244 G N 0.947 109.707 108.800 -0.068 0.000 2.293 244 G HA2 0.068 4.028 3.960 -0.000 0.000 0.282 244 G HA3 0.068 4.028 3.960 -0.000 0.000 0.282 244 G C -1.523 173.349 174.900 -0.047 0.000 1.299 244 G CA -0.373 44.684 45.100 -0.071 0.000 1.018 244 G HN 0.590 nan 8.290 nan 0.000 0.478 245 T N 0.105 114.630 114.554 -0.049 0.000 2.956 245 T HA 0.693 5.043 4.350 -0.000 0.000 0.312 245 T C -0.937 173.760 174.700 -0.006 0.000 1.151 245 T CA -0.217 61.865 62.100 -0.030 0.000 1.024 245 T CB 2.031 70.862 68.868 -0.061 0.000 1.140 245 T HN 0.755 nan 8.240 nan 0.000 0.473 246 T N 3.416 117.987 114.554 0.028 0.000 2.809 246 T HA 0.495 4.845 4.350 -0.000 0.000 0.284 246 T C -0.335 174.429 174.700 0.106 0.000 0.992 246 T CA -0.617 61.526 62.100 0.070 0.000 0.957 246 T CB 0.392 69.306 68.868 0.076 0.000 0.942 246 T HN 0.359 nan 8.240 nan 0.000 0.439 247 I N 3.926 124.565 120.570 0.115 0.000 2.304 247 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 247 I C 0.539 176.739 176.117 0.139 0.000 1.018 247 I CA -0.342 61.034 61.300 0.127 0.000 1.260 247 I CB 0.864 38.928 38.000 0.107 0.000 1.390 247 I HN 0.517 nan 8.210 nan 0.000 0.475 248 T N 7.759 122.397 114.554 0.139 0.000 2.797 248 T HA 0.618 4.968 4.350 -0.000 0.000 0.279 248 T C 0.024 174.716 174.700 -0.013 0.000 0.991 248 T CA -0.457 61.684 62.100 0.069 0.000 0.979 248 T CB 1.445 70.409 68.868 0.160 0.000 0.943 248 T HN 0.266 nan 8.240 nan 0.000 0.444 249 L N 3.244 124.406 121.223 -0.100 0.000 2.305 249 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 249 L C -0.315 176.491 176.870 -0.106 0.000 1.013 249 L CA -1.175 53.596 54.840 -0.114 0.000 0.819 249 L CB 1.733 43.697 42.059 -0.158 0.000 1.227 249 L HN 0.335 nan 8.230 nan 0.000 0.417 250 V N 5.197 125.073 119.914 -0.063 0.000 2.322 250 V HA 0.187 4.307 4.120 -0.000 0.000 0.258 250 V C 0.606 176.676 176.094 -0.040 0.000 1.074 250 V CA -0.341 61.939 62.300 -0.033 0.000 0.909 250 V CB 0.631 32.459 31.823 0.007 0.000 1.090 250 V HN 0.532 nan 8.190 nan 0.000 0.486 251 L N 4.959 126.155 121.223 -0.045 0.000 2.490 251 L HA 0.165 4.505 4.340 -0.000 0.000 0.274 251 L C 0.982 177.847 176.870 -0.007 0.000 1.201 251 L CA 0.135 54.950 54.840 -0.041 0.000 0.869 251 L CB 0.153 42.209 42.059 -0.004 0.000 1.123 251 L HN 0.545 nan 8.230 nan 0.000 0.484 252 K N 1.987 122.381 120.400 -0.009 0.000 2.336 252 K HA -0.043 4.277 4.320 -0.000 0.000 0.262 252 K C 1.211 177.828 176.600 0.028 0.000 0.992 252 K CA -0.056 56.240 56.287 0.016 0.000 0.927 252 K CB 0.552 33.064 32.500 0.020 0.000 0.956 252 K HN 0.667 nan 8.250 nan 0.000 0.495 253 E N 1.606 121.823 120.200 0.028 0.000 2.204 253 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 253 E C 0.812 177.432 176.600 0.034 0.000 0.989 253 E CA 1.164 57.581 56.400 0.029 0.000 0.824 253 E CB 0.050 29.764 29.700 0.023 0.000 0.756 253 E HN 0.582 nan 8.360 nan 0.000 0.477 254 E N 0.909 121.134 120.200 0.041 0.000 2.476 254 E HA 0.069 4.419 4.350 -0.000 0.000 0.191 254 E C 0.870 177.516 176.600 0.077 0.000 1.064 254 E CA 0.558 56.987 56.400 0.048 0.000 0.866 254 E CB 0.691 30.421 29.700 0.048 0.000 0.952 254 E HN 0.332 nan 8.360 nan 0.000 0.492 255 A N 0.749 123.628 122.820 0.098 0.000 2.564 255 A HA 0.289 4.609 4.320 -0.000 0.000 0.279 255 A C 1.619 179.307 177.584 0.174 0.000 1.232 255 A CA -0.243 51.920 52.037 0.210 0.000 0.950 255 A CB 0.121 19.241 19.000 0.200 0.000 1.138 255 A HN 0.133 nan 8.150 nan 0.000 0.526 256 S N 1.087 116.829 115.700 0.069 0.000 2.400 256 S HA -0.171 4.299 4.470 -0.000 0.000 0.232 256 S C 1.303 175.912 174.600 0.014 0.000 1.025 256 S CA 1.568 59.796 58.200 0.046 0.000 0.993 256 S CB -0.257 62.958 63.200 0.025 0.000 0.808 256 S HN 0.660 nan 8.310 nan 0.000 0.478 257 D N 0.676 121.024 120.400 -0.086 0.000 2.221 257 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 257 D C 0.973 177.163 176.300 -0.182 0.000 0.982 257 D CA 0.973 54.866 54.000 -0.179 0.000 0.857 257 D CB -0.330 40.283 40.800 -0.311 0.000 0.934 257 D HN 0.565 nan 8.370 nan 0.000 0.475 258 Y N 0.252 120.613 120.300 0.101 0.000 2.619 258 Y HA 0.077 4.627 4.550 -0.000 0.000 0.308 258 Y C 1.991 177.969 175.900 0.129 0.000 1.192 258 Y CA 0.014 58.204 58.100 0.149 0.000 1.319 258 Y CB -0.119 38.460 38.460 0.198 0.000 1.030 258 Y HN -0.056 nan 8.280 nan 0.000 0.517 259 L N -0.588 120.739 121.223 0.174 0.000 2.616 259 L HA 0.109 4.449 4.340 -0.000 0.000 0.229 259 L C 0.291 177.241 176.870 0.134 0.000 1.110 259 L CA 0.088 55.016 54.840 0.148 0.000 0.884 259 L CB 0.182 42.304 42.059 0.105 0.000 1.115 259 L HN 0.006 nan 8.230 nan 0.000 0.481 260 E N 1.322 121.586 120.200 0.106 0.000 2.152 260 E HA 0.114 4.464 4.350 -0.000 0.000 0.285 260 E C 1.016 177.682 176.600 0.111 0.000 1.043 260 E CA -0.163 56.292 56.400 0.092 0.000 0.839 260 E CB 2.027 31.754 29.700 0.044 0.000 1.069 260 E HN 0.196 nan 8.360 nan 0.000 0.399 261 L N 2.125 123.427 121.223 0.132 0.000 2.034 261 L HA -0.293 4.047 4.340 -0.000 0.000 0.217 261 L C 1.424 178.343 176.870 0.083 0.000 1.077 261 L CA 1.503 56.421 54.840 0.130 0.000 0.769 261 L CB -0.111 42.020 42.059 0.120 0.000 0.890 261 L HN 0.440 nan 8.230 nan 0.000 0.435 262 D N -1.248 119.181 120.400 0.049 0.000 2.219 262 D HA -0.130 4.510 4.640 -0.000 0.000 0.205 262 D C 2.077 178.394 176.300 0.028 0.000 0.970 262 D CA 1.521 55.535 54.000 0.024 0.000 0.851 262 D CB -0.073 40.730 40.800 0.006 0.000 0.943 262 D HN 0.360 nan 8.370 nan 0.000 0.488 263 T N 1.215 115.793 114.554 0.040 0.000 2.809 263 T HA -0.026 4.324 4.350 -0.000 0.000 0.260 263 T C 2.026 176.778 174.700 0.086 0.000 1.039 263 T CA 0.160 62.284 62.100 0.040 0.000 1.141 263 T CB 0.197 69.072 68.868 0.010 0.000 0.869 263 T HN 0.051 nan 8.240 nan 0.000 0.437 264 I N 1.536 122.183 120.570 0.129 0.000 2.226 264 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 264 I C 2.296 178.479 176.117 0.111 0.000 1.100 264 I CA 1.479 62.878 61.300 0.165 0.000 1.374 264 I CB -0.857 37.267 38.000 0.206 0.000 1.057 264 I HN 0.280 nan 8.210 nan 0.000 0.413 265 K N 0.615 121.068 120.400 0.087 0.000 2.032 265 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 265 K C 1.874 178.480 176.600 0.011 0.000 1.048 265 K CA 1.653 57.974 56.287 0.056 0.000 0.927 265 K CB -0.196 32.327 32.500 0.038 0.000 0.712 265 K HN 0.251 nan 8.250 nan 0.000 0.441 266 N N 0.951 119.649 118.700 -0.003 0.000 2.104 266 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 266 N C 1.751 177.204 175.510 -0.095 0.000 1.024 266 N CA 1.083 54.107 53.050 -0.044 0.000 0.853 266 N CB -0.212 38.254 38.487 -0.034 0.000 1.008 266 N HN 0.100 nan 8.380 nan 0.000 0.424 267 L N -0.425 120.758 121.223 -0.067 0.000 2.072 267 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 267 L C 2.060 178.831 176.870 -0.165 0.000 1.079 267 L CA 0.588 55.331 54.840 -0.162 0.000 0.752 267 L CB -0.436 41.637 42.059 0.023 0.000 0.906 267 L HN 0.015 nan 8.230 nan 0.000 0.436 268 V N 0.266 120.171 119.914 -0.015 0.000 2.295 268 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 268 V C 2.582 178.658 176.094 -0.029 0.000 1.049 268 V CA 2.002 64.319 62.300 0.029 0.000 1.024 268 V CB -0.562 31.302 31.823 0.068 0.000 0.648 268 V HN 0.438 nan 8.190 nan 0.000 0.447 269 K N 0.397 120.761 120.400 -0.060 0.000 2.074 269 K HA -0.295 4.025 4.320 -0.000 0.000 0.209 269 K C 2.280 178.795 176.600 -0.141 0.000 1.048 269 K CA 2.224 58.458 56.287 -0.089 0.000 0.926 269 K CB -0.193 32.258 32.500 -0.082 0.000 0.713 269 K HN 0.434 nan 8.250 nan 0.000 0.444 270 K N -0.332 119.940 120.400 -0.214 0.000 2.025 270 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 270 K C 1.598 178.067 176.600 -0.218 0.000 1.049 270 K CA 1.603 57.717 56.287 -0.289 0.000 0.933 270 K CB -0.162 32.061 32.500 -0.461 0.000 0.714 270 K HN 0.299 nan 8.250 nan 0.000 0.438 271 Y N 0.005 120.274 120.300 -0.051 0.000 2.529 271 Y HA 0.055 4.605 4.550 -0.000 0.000 0.290 271 Y C 1.694 177.570 175.900 -0.041 0.000 1.177 271 Y CA -0.195 57.882 58.100 -0.038 0.000 1.305 271 Y CB 0.668 39.097 38.460 -0.052 0.000 1.047 271 Y HN 0.094 nan 8.280 nan 0.000 0.522 272 S N -0.696 115.031 115.700 0.044 0.000 2.511 272 S HA -0.095 4.375 4.470 -0.000 0.000 0.214 272 S C 1.780 176.326 174.600 -0.090 0.000 0.997 272 S CA -0.142 58.057 58.200 -0.001 0.000 0.908 272 S CB 0.129 63.317 63.200 -0.021 0.000 0.803 272 S HN 0.477 nan 8.310 nan 0.000 0.504 273 Q N 0.822 120.496 119.800 -0.210 0.000 2.133 273 Q HA -0.168 4.172 4.340 -0.000 0.000 0.208 273 Q C 0.247 175.947 176.000 -0.500 0.000 0.991 273 Q CA 1.769 57.303 55.803 -0.447 0.000 0.867 273 Q CB -0.153 28.142 28.738 -0.738 0.000 0.911 273 Q HN 0.535 nan 8.270 nan 0.000 0.417 274 F N 0.178 120.130 119.950 0.003 0.000 2.668 274 F HA 0.304 4.831 4.527 -0.000 0.000 0.297 274 F C -0.157 175.634 175.800 -0.014 0.000 1.124 274 F CA -0.483 57.512 58.000 -0.009 0.000 1.353 274 F CB 0.502 39.503 39.000 0.001 0.000 0.992 274 F HN -0.025 nan 8.300 nan 0.000 0.524 275 I N 1.141 121.764 120.570 0.088 0.000 2.342 275 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 275 I C 0.643 176.744 176.117 -0.026 0.000 1.010 275 I CA -0.202 61.142 61.300 0.074 0.000 1.308 275 I CB 0.815 38.873 38.000 0.096 0.000 1.400 275 I HN 0.106 nan 8.210 nan 0.000 0.488 276 N N 5.932 124.538 118.700 -0.157 0.000 2.375 276 N HA 0.117 4.857 4.740 -0.000 0.000 0.220 276 N C -0.835 174.231 175.510 -0.740 0.000 1.170 276 N CA 0.340 53.138 53.050 -0.419 0.000 0.833 276 N CB -0.011 38.164 38.487 -0.520 0.000 1.069 276 N HN 0.321 nan 8.380 nan 0.000 0.479 277 F N 0.872 120.805 119.950 -0.028 0.000 2.556 277 F HA 0.380 4.907 4.527 -0.000 0.000 0.314 277 F C -2.062 173.691 175.800 -0.079 0.000 1.106 277 F CA -2.599 55.378 58.000 -0.038 0.000 0.911 277 F CB 1.976 40.959 39.000 -0.029 0.000 1.190 277 F HN -0.170 nan 8.300 nan 0.000 0.448 278 P HA 0.181 nan 4.420 nan 0.000 0.267 278 P C -0.627 176.523 177.300 -0.250 0.000 1.205 278 P CA 0.427 63.429 63.100 -0.163 0.000 0.765 278 P CB 0.975 32.587 31.700 -0.146 0.000 0.828 279 I N 4.551 124.908 120.570 -0.355 0.000 2.406 279 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 279 I C -0.196 175.721 176.117 -0.334 0.000 0.999 279 I CA -0.899 60.270 61.300 -0.219 0.000 1.124 279 I CB 1.006 38.966 38.000 -0.066 0.000 1.289 279 I HN 0.285 nan 8.210 nan 0.000 0.441 280 Y N 4.794 125.130 120.300 0.059 0.000 2.468 280 Y HA 0.642 5.192 4.550 -0.000 0.000 0.342 280 Y C -0.156 175.962 175.900 0.363 0.000 1.021 280 Y CA -1.032 57.181 58.100 0.187 0.000 1.079 280 Y CB 1.970 40.518 38.460 0.146 0.000 1.226 280 Y HN 0.121 nan 8.280 nan 0.000 0.460 281 V N 2.186 122.466 119.914 0.610 0.000 2.487 281 V HA 0.123 4.243 4.120 -0.000 0.000 0.298 281 V C -0.850 175.611 176.094 0.611 0.000 1.028 281 V CA -1.193 61.447 62.300 0.567 0.000 0.860 281 V CB 1.744 33.762 31.823 0.325 0.000 0.991 281 V HN 0.848 nan 8.190 nan 0.000 0.427 282 W N 6.381 127.894 121.300 0.355 0.000 2.655 282 W HA 0.347 5.007 4.660 -0.000 0.000 0.333 282 W C 0.139 176.795 176.519 0.229 0.000 1.382 282 W CA 0.184 57.510 57.345 -0.031 0.000 1.398 282 W CB 0.887 30.145 29.460 -0.336 0.000 1.481 282 W HN 0.751 nan 8.180 nan 0.000 0.526 283 S N 3.166 118.731 115.700 -0.225 0.000 2.709 283 S HA 0.659 5.129 4.470 -0.000 0.000 0.302 283 S C -0.356 173.687 174.600 -0.929 0.000 1.127 283 S CA -0.893 57.106 58.200 -0.335 0.000 0.905 283 S CB 1.636 64.719 63.200 -0.194 0.000 1.151 283 S HN 0.404 nan 8.310 nan 0.000 0.510 284 S N -0.686 114.241 115.700 -1.289 0.000 2.525 284 S HA 0.885 5.355 4.470 -0.000 0.000 0.290 284 S C -0.360 173.805 174.600 -0.725 0.000 1.152 284 S CA -0.692 56.618 58.200 -1.484 0.000 1.072 284 S CB 0.910 63.004 63.200 -1.843 0.000 1.027 284 S HN 1.294 nan 8.310 nan 0.000 0.500 285 K N 1.062 121.122 120.400 -0.567 0.000 2.426 285 K HA 0.807 5.127 4.320 -0.000 0.000 0.251 285 K C -0.250 176.195 176.600 -0.259 0.000 0.941 285 K CA -0.903 55.185 56.287 -0.332 0.000 0.808 285 K CB 1.333 33.680 32.500 -0.256 0.000 1.265 285 K HN 0.770 nan 8.250 nan 0.000 0.432 329 T N 1.830 116.361 114.554 -0.038 0.000 2.733 329 T HA 0.577 4.927 4.350 -0.000 0.000 0.294 329 T C -0.600 174.054 174.700 -0.075 0.000 0.956 329 T CA -0.391 61.658 62.100 -0.084 0.000 0.987 329 T CB 0.526 69.373 68.868 -0.035 0.000 0.920 329 T HN 0.630 nan 8.240 nan 0.000 0.470 330 V N 3.675 123.478 119.914 -0.186 0.000 2.540 330 V HA 0.496 4.616 4.120 -0.000 0.000 0.302 330 V C -0.899 174.980 176.094 -0.358 0.000 1.035 330 V CA -1.244 60.969 62.300 -0.145 0.000 0.873 330 V CB 1.718 33.474 31.823 -0.113 0.000 0.992 330 V HN 0.843 nan 8.190 nan 0.000 0.428 331 W N 2.460 123.581 121.300 -0.297 0.000 2.469 331 W HA 0.709 5.369 4.660 -0.000 0.000 0.320 331 W C 0.001 175.902 176.519 -1.030 0.000 1.086 331 W CA 0.209 57.154 57.345 -0.667 0.000 1.211 331 W CB 1.430 30.568 29.460 -0.538 0.000 1.298 331 W HN 0.673 nan 8.180 nan 0.000 0.525 332 D N 0.425 120.062 120.400 -1.272 0.000 2.710 332 D HA 0.241 4.880 4.640 -0.000 0.000 0.276 332 D C -1.845 174.005 176.300 -0.751 0.000 1.267 332 D CA -0.906 52.452 54.000 -1.071 0.000 0.772 332 D CB 0.697 41.278 40.800 -0.365 0.000 1.299 332 D HN 0.259 nan 8.370 nan 0.000 0.421 333 W N 1.455 122.731 121.300 -0.040 0.000 2.303 333 W HA 0.321 4.981 4.660 -0.000 0.000 0.318 333 W C 0.588 177.190 176.519 0.139 0.000 1.362 333 W CA -0.212 57.223 57.345 0.150 0.000 1.234 333 W CB 0.565 30.051 29.460 0.043 0.000 1.248 333 W HN 0.156 nan 8.180 nan 0.000 0.546 334 E N 3.610 124.087 120.200 0.463 0.000 2.145 334 E HA 0.221 4.571 4.350 -0.000 0.000 0.270 334 E C -1.137 175.677 176.600 0.357 0.000 0.906 334 E CA -1.197 55.385 56.400 0.304 0.000 0.761 334 E CB 1.176 30.950 29.700 0.123 0.000 1.116 334 E HN 0.353 nan 8.360 nan 0.000 0.408 335 L N 4.993 126.376 121.223 0.267 0.000 2.455 335 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 335 L C 0.496 177.342 176.870 -0.040 0.000 1.174 335 L CA 0.641 55.471 54.840 -0.017 0.000 0.869 335 L CB 0.619 42.661 42.059 -0.029 0.000 1.130 335 L HN 0.791 nan 8.230 nan 0.000 0.474 336 M N 3.060 122.595 119.600 -0.108 0.000 2.331 336 M HA 0.222 4.702 4.480 -0.000 0.000 0.266 336 M C -0.220 176.022 176.300 -0.095 0.000 1.055 336 M CA 0.150 55.411 55.300 -0.065 0.000 1.048 336 M CB -0.779 31.804 32.600 -0.027 0.000 1.460 336 M HN 0.801 nan 8.290 nan 0.000 0.519 337 N N 0.000 118.621 118.700 -0.132 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.974 53.050 -0.126 0.000 0.885 337 N CB 0.000 38.413 38.487 -0.124 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667