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 2ri0_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMKTIKVKNK TEGSKVAFRM LEEEITFGAK TLGLATGSTP LELYKEIRES DATA SEQUENCE HLDFSDMVSI NLDEYVGLSA DDKQSYAYFM KQNLFAAKPF KKSYLPNGLA DATA SEQUENCE ADLAKETEYY DQILAQYPID LQILGIGRNA HIGFNEPGTA FSSQTHLVDL DATA SEQUENCE TPSTIAANSR FFEKAEDVPK QAISMGLASI MSAKMILLMA FGEEKAEAVA DATA SEQUENCE AMVKGPVTEE IPASILQTHP KVILIVDEKA GAGI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.609 174.600 0.015 0.000 1.055 0 S CA 0.000 58.204 58.200 0.006 0.000 1.107 0 S CB 0.000 63.202 63.200 0.003 0.000 0.593 1 M N 5.036 124.636 119.600 0.000 0.000 2.197 1 M HA 0.547 5.027 4.480 -0.000 0.000 0.301 1 M C -1.325 174.967 176.300 -0.014 0.000 0.987 1 M CA -0.402 54.893 55.300 -0.009 0.000 0.921 1 M CB 1.414 34.003 32.600 -0.018 0.000 1.569 1 M HN 0.615 nan 8.290 nan 0.000 0.431 2 K N 2.652 123.042 120.400 -0.017 0.000 2.123 2 K HA 0.591 4.911 4.320 -0.000 0.000 0.259 2 K C -0.980 175.607 176.600 -0.023 0.000 0.960 2 K CA -0.547 55.729 56.287 -0.018 0.000 0.872 2 K CB 2.088 34.578 32.500 -0.018 0.000 1.079 2 K HN 0.605 nan 8.250 nan 0.000 0.440 3 T N 2.810 117.353 114.554 -0.019 0.000 2.824 3 T HA 0.483 4.833 4.350 -0.000 0.000 0.282 3 T C -0.223 174.470 174.700 -0.011 0.000 0.993 3 T CA -0.593 61.495 62.100 -0.020 0.000 0.967 3 T CB 0.773 69.628 68.868 -0.021 0.000 0.960 3 T HN 0.354 nan 8.240 nan 0.000 0.441 4 I N 3.184 123.749 120.570 -0.008 0.000 2.382 4 I HA 0.366 4.536 4.170 -0.000 0.000 0.285 4 I C 0.180 176.307 176.117 0.017 0.000 1.007 4 I CA -0.793 60.512 61.300 0.007 0.000 1.142 4 I CB 1.346 39.355 38.000 0.014 0.000 1.289 4 I HN 0.277 nan 8.210 nan 0.000 0.453 5 K N 5.876 126.287 120.400 0.019 0.000 2.201 5 K HA 0.614 4.934 4.320 -0.000 0.000 0.278 5 K C -0.433 176.193 176.600 0.044 0.000 1.027 5 K CA -0.468 55.836 56.287 0.029 0.000 0.909 5 K CB 2.101 34.613 32.500 0.020 0.000 1.062 5 K HN 0.503 nan 8.250 nan 0.000 0.465 6 V N -0.612 119.343 119.914 0.068 0.000 3.155 6 V HA 0.354 4.474 4.120 -0.000 0.000 0.313 6 V C 1.026 177.157 176.094 0.062 0.000 1.162 6 V CA -0.929 61.412 62.300 0.068 0.000 1.048 6 V CB 1.872 33.754 31.823 0.098 0.000 1.092 6 V HN 0.799 nan 8.190 nan 0.000 0.447 7 K N 1.105 121.527 120.400 0.037 0.000 2.062 7 K HA 0.058 4.378 4.320 -0.000 0.000 0.205 7 K C 0.604 177.216 176.600 0.020 0.000 1.051 7 K CA 1.765 58.065 56.287 0.022 0.000 0.941 7 K CB -0.008 32.495 32.500 0.004 0.000 0.719 7 K HN 1.023 nan 8.250 nan 0.000 0.440 8 N N -2.494 116.205 118.700 -0.003 0.000 3.179 8 N HA -0.012 4.728 4.740 -0.000 0.000 0.250 8 N C -0.308 175.061 175.510 -0.234 0.000 1.507 8 N CA -0.804 52.209 53.050 -0.062 0.000 0.883 8 N CB 0.956 39.397 38.487 -0.077 0.000 1.435 8 N HN -0.192 nan 8.380 nan 0.000 0.532 9 K N 0.040 120.149 120.400 -0.485 0.000 2.097 9 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 9 K C 1.380 177.584 176.600 -0.661 0.000 1.049 9 K CA 2.296 57.891 56.287 -1.153 0.000 0.933 9 K CB -0.305 31.648 32.500 -0.911 0.000 0.717 9 K HN 0.556 nan 8.250 nan 0.000 0.442 10 T N 1.349 115.699 114.554 -0.340 0.000 2.708 10 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 10 T C 1.504 176.118 174.700 -0.142 0.000 1.037 10 T CA 1.269 63.247 62.100 -0.203 0.000 1.146 10 T CB -0.139 68.647 68.868 -0.136 0.000 0.865 10 T HN 0.275 nan 8.240 nan 0.000 0.435 11 E N 0.808 120.941 120.200 -0.112 0.000 2.072 11 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 11 E C 2.572 179.170 176.600 -0.005 0.000 0.985 11 E CA 1.082 57.456 56.400 -0.043 0.000 0.801 11 E CB -0.880 28.809 29.700 -0.019 0.000 0.750 11 E HN 0.560 nan 8.360 nan 0.000 0.452 12 G N 0.607 109.402 108.800 -0.009 0.000 2.422 12 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 12 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 12 G C 1.832 176.823 174.900 0.151 0.000 1.146 12 G CA 1.052 46.251 45.100 0.164 0.000 0.769 12 G HN 0.231 nan 8.290 nan 0.000 0.547 13 S N 0.261 115.971 115.700 0.017 0.000 2.406 13 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 13 S C 2.206 176.864 174.600 0.097 0.000 1.020 13 S CA 1.038 59.270 58.200 0.054 0.000 0.965 13 S CB -0.078 63.092 63.200 -0.050 0.000 0.798 13 S HN 0.421 nan 8.310 nan 0.000 0.488 14 K N 0.902 121.336 120.400 0.056 0.000 2.057 14 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 14 K C 2.031 178.722 176.600 0.152 0.000 1.049 14 K CA 1.156 57.496 56.287 0.088 0.000 0.931 14 K CB -0.405 32.109 32.500 0.023 0.000 0.714 14 K HN 0.161 nan 8.250 nan 0.000 0.440 15 V N 1.558 121.539 119.914 0.112 0.000 2.287 15 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 15 V C 2.403 178.565 176.094 0.113 0.000 1.053 15 V CA 2.100 64.463 62.300 0.104 0.000 1.027 15 V CB -0.788 31.085 31.823 0.083 0.000 0.646 15 V HN 0.366 nan 8.190 nan 0.000 0.447 16 A N -0.367 122.532 122.820 0.131 0.000 1.908 16 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 16 A C 2.128 179.790 177.584 0.130 0.000 1.181 16 A CA 2.169 54.276 52.037 0.117 0.000 0.627 16 A CB -0.775 18.303 19.000 0.131 0.000 0.818 16 A HN 0.541 nan 8.150 nan 0.000 0.445 17 F N 0.722 120.709 119.950 0.062 0.000 2.095 17 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 17 F C 2.441 178.279 175.800 0.064 0.000 1.104 17 F CA 2.115 60.157 58.000 0.071 0.000 1.232 17 F CB -0.234 38.795 39.000 0.048 0.000 0.987 17 F HN 0.116 nan 8.300 nan 0.000 0.475 18 R N -0.279 120.292 120.500 0.117 0.000 2.096 18 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 18 R C 2.285 178.544 176.300 -0.067 0.000 1.127 18 R CA 1.926 58.037 56.100 0.018 0.000 0.968 18 R CB -0.487 29.881 30.300 0.112 0.000 0.861 18 R HN 0.399 nan 8.270 nan 0.000 0.440 19 M N 0.172 119.752 119.600 -0.034 0.000 2.175 19 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 19 M C 2.251 178.512 176.300 -0.065 0.000 1.063 19 M CA 1.199 56.473 55.300 -0.044 0.000 1.119 19 M CB -0.311 32.278 32.600 -0.018 0.000 1.377 19 M HN 0.131 nan 8.290 nan 0.000 0.415 20 L N 0.795 121.965 121.223 -0.089 0.000 2.017 20 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 20 L C 2.205 179.014 176.870 -0.103 0.000 1.073 20 L CA 2.055 56.854 54.840 -0.069 0.000 0.745 20 L CB -0.745 41.285 42.059 -0.048 0.000 0.894 20 L HN 0.306 nan 8.230 nan 0.000 0.432 21 E N -0.707 119.329 120.200 -0.274 0.000 2.118 21 E HA -0.319 4.031 4.350 -0.000 0.000 0.195 21 E C 2.081 178.671 176.600 -0.017 0.000 0.992 21 E CA 1.355 57.643 56.400 -0.187 0.000 0.804 21 E CB -0.094 29.428 29.700 -0.296 0.000 0.741 21 E HN 0.658 nan 8.360 nan 0.000 0.458 22 E N 0.438 120.628 120.200 -0.016 0.000 2.051 22 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 22 E C 1.901 178.562 176.600 0.103 0.000 0.991 22 E CA 1.600 58.033 56.400 0.054 0.000 0.799 22 E CB 0.000 29.666 29.700 -0.057 0.000 0.748 22 E HN 0.203 nan 8.360 nan 0.000 0.449 23 E N 0.313 120.531 120.200 0.030 0.000 2.110 23 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 23 E C 2.275 178.960 176.600 0.142 0.000 0.988 23 E CA 1.008 57.447 56.400 0.065 0.000 0.804 23 E CB -0.252 29.467 29.700 0.032 0.000 0.745 23 E HN 0.476 nan 8.360 nan 0.000 0.458 24 I N 0.886 121.529 120.570 0.123 0.000 2.179 24 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 24 I C 2.260 178.457 176.117 0.134 0.000 1.088 24 I CA 1.323 62.702 61.300 0.132 0.000 1.357 24 I CB -0.507 37.569 38.000 0.127 0.000 1.051 24 I HN 0.056 nan 8.210 nan 0.000 0.409 25 T N 0.829 115.477 114.554 0.157 0.000 2.759 25 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 25 T C 1.375 176.151 174.700 0.125 0.000 1.042 25 T CA 1.457 63.639 62.100 0.137 0.000 1.140 25 T CB -0.333 68.641 68.868 0.178 0.000 0.864 25 T HN 0.130 nan 8.240 nan 0.000 0.455 26 F N 0.843 120.802 119.950 0.016 0.000 2.804 26 F HA 0.359 4.886 4.527 -0.000 0.000 0.303 26 F C 1.889 177.702 175.800 0.021 0.000 1.154 26 F CA 0.034 58.044 58.000 0.017 0.000 1.401 26 F CB -0.328 38.681 39.000 0.016 0.000 1.106 26 F HN 0.329 nan 8.300 nan 0.000 0.568 27 G N -0.502 108.388 108.800 0.150 0.000 2.168 27 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.197 27 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.197 27 G C 0.373 175.335 174.900 0.104 0.000 0.997 27 G CA -0.362 44.796 45.100 0.097 0.000 0.658 27 G HN 0.552 nan 8.290 nan 0.000 0.513 28 A N 0.122 123.016 122.820 0.122 0.000 2.546 28 A HA 0.590 4.910 4.320 -0.000 0.000 0.243 28 A C 1.290 178.943 177.584 0.116 0.000 1.063 28 A CA 1.028 53.131 52.037 0.110 0.000 0.757 28 A CB 0.398 19.463 19.000 0.107 0.000 0.991 28 A HN 0.185 nan 8.150 nan 0.000 0.503 29 K N 0.808 121.274 120.400 0.110 0.000 2.425 29 K HA 0.138 4.458 4.320 -0.000 0.000 0.201 29 K C -0.279 176.398 176.600 0.128 0.000 1.128 29 K CA 0.741 57.102 56.287 0.123 0.000 1.000 29 K CB 0.807 33.376 32.500 0.115 0.000 0.961 29 K HN 0.649 nan 8.250 nan 0.000 0.555 30 T N 2.061 116.677 114.554 0.104 0.000 2.881 30 T HA 0.536 4.886 4.350 -0.000 0.000 0.291 30 T C -0.508 174.217 174.700 0.042 0.000 0.990 30 T CA -0.503 61.639 62.100 0.070 0.000 0.976 30 T CB 1.614 70.531 68.868 0.082 0.000 0.970 30 T HN -0.105 nan 8.240 nan 0.000 0.438 31 L N 2.380 123.603 121.223 -0.000 0.000 2.322 31 L HA 0.729 5.069 4.340 -0.000 0.000 0.281 31 L C 0.799 177.630 176.870 -0.065 0.000 1.014 31 L CA -1.084 53.747 54.840 -0.015 0.000 0.815 31 L CB 1.742 43.800 42.059 -0.002 0.000 1.247 31 L HN 0.741 nan 8.230 nan 0.000 0.421 32 G N 3.634 112.419 108.800 -0.025 0.000 2.338 32 G HA2 0.634 4.594 3.960 -0.000 0.000 0.298 32 G HA3 0.634 4.594 3.960 -0.000 0.000 0.298 32 G C -0.598 174.302 174.900 0.001 0.000 1.140 32 G CA -0.386 44.702 45.100 -0.021 0.000 0.860 32 G HN 0.363 nan 8.290 nan 0.000 0.470 33 L N 1.029 122.256 121.223 0.007 0.000 2.313 33 L HA 0.823 5.163 4.340 -0.000 0.000 0.268 33 L C 0.527 177.429 176.870 0.053 0.000 1.010 33 L CA -1.078 53.806 54.840 0.074 0.000 0.814 33 L CB 2.077 44.176 42.059 0.065 0.000 1.304 33 L HN 0.599 nan 8.230 nan 0.000 0.441 34 A N 0.056 122.954 122.820 0.131 0.000 2.384 34 A HA 0.856 5.176 4.320 -0.000 0.000 0.312 34 A C -0.311 177.297 177.584 0.040 0.000 1.113 34 A CA -0.333 51.707 52.037 0.005 0.000 0.779 34 A CB 1.719 20.700 19.000 -0.032 0.000 1.307 34 A HN 0.740 nan 8.150 nan 0.000 0.436 35 T N -1.964 112.452 114.554 -0.230 0.000 2.768 35 T HA 0.869 5.219 4.350 -0.000 0.000 0.268 35 T C 0.702 175.193 174.700 -0.347 0.000 0.969 35 T CA 0.053 61.882 62.100 -0.450 0.000 1.008 35 T CB 0.832 69.072 68.868 -1.047 0.000 1.371 35 T HN 2.669 nan 8.240 nan 0.000 0.587 36 G N -0.011 108.497 108.800 -0.487 0.000 2.725 36 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 36 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 36 G C 0.765 175.714 174.900 0.082 0.000 1.357 36 G CA 0.401 45.420 45.100 -0.135 0.000 0.866 36 G HN 1.325 nan 8.290 nan 0.000 0.548 37 S N -1.335 114.422 115.700 0.095 0.000 2.406 37 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 37 S C 2.588 177.250 174.600 0.103 0.000 1.020 37 S CA 2.383 60.658 58.200 0.124 0.000 0.965 37 S CB -0.575 62.690 63.200 0.108 0.000 0.798 37 S HN 0.996 nan 8.310 nan 0.000 0.488 38 T N 2.832 117.434 114.554 0.080 0.000 2.665 38 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 38 T C -0.930 173.813 174.700 0.072 0.000 1.035 38 T CA 1.737 63.905 62.100 0.113 0.000 1.151 38 T CB -1.144 67.743 68.868 0.032 0.000 0.862 38 T HN 0.538 nan 8.240 nan 0.000 0.438 39 P HA 0.251 nan 4.420 nan 0.000 0.257 39 P C 1.303 178.358 177.300 -0.409 0.000 1.281 39 P CA 0.240 63.129 63.100 -0.351 0.000 0.826 39 P CB -0.259 31.002 31.700 -0.732 0.000 1.237 40 L N 0.073 121.227 121.223 -0.114 0.000 2.042 40 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 40 L C 2.495 179.349 176.870 -0.027 0.000 1.076 40 L CA 1.711 56.539 54.840 -0.019 0.000 0.749 40 L CB -0.810 41.281 42.059 0.054 0.000 0.893 40 L HN 0.035 nan 8.230 nan 0.000 0.432 41 E N -0.277 119.890 120.200 -0.054 0.000 2.158 41 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 41 E C 2.071 178.660 176.600 -0.019 0.000 0.982 41 E CA 0.642 57.012 56.400 -0.050 0.000 0.823 41 E CB -0.034 29.608 29.700 -0.097 0.000 0.766 41 E HN 0.263 nan 8.360 nan 0.000 0.468 42 L N 0.501 121.708 121.223 -0.027 0.000 2.017 42 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 42 L C 1.981 178.970 176.870 0.198 0.000 1.073 42 L CA 1.754 56.633 54.840 0.064 0.000 0.745 42 L CB -0.581 41.484 42.059 0.011 0.000 0.894 42 L HN 0.061 nan 8.230 nan 0.000 0.432 43 Y N 0.498 120.856 120.300 0.097 0.000 2.181 43 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 43 Y C 2.715 178.639 175.900 0.040 0.000 1.146 43 Y CA 1.411 59.559 58.100 0.081 0.000 1.164 43 Y CB -1.074 37.397 38.460 0.018 0.000 0.982 43 Y HN 0.330 nan 8.280 nan 0.000 0.515 44 K N 0.712 121.202 120.400 0.150 0.000 2.032 44 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 44 K C 2.123 178.728 176.600 0.009 0.000 1.048 44 K CA 1.918 58.233 56.287 0.047 0.000 0.927 44 K CB -0.222 32.278 32.500 0.000 0.000 0.712 44 K HN 0.395 nan 8.250 nan 0.000 0.441 45 E N 0.473 120.663 120.200 -0.016 0.000 2.110 45 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 45 E C 2.005 178.531 176.600 -0.123 0.000 0.988 45 E CA 1.298 57.600 56.400 -0.164 0.000 0.804 45 E CB -0.059 29.471 29.700 -0.285 0.000 0.745 45 E HN 0.391 nan 8.360 nan 0.000 0.458 46 I N 0.447 121.110 120.570 0.156 0.000 2.179 46 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 46 I C 2.625 178.821 176.117 0.132 0.000 1.088 46 I CA 1.049 62.528 61.300 0.299 0.000 1.357 46 I CB -0.287 37.995 38.000 0.469 0.000 1.051 46 I HN 0.065 nan 8.210 nan 0.000 0.409 47 R N 0.776 121.334 120.500 0.096 0.000 2.139 47 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 47 R C 1.658 177.951 176.300 -0.012 0.000 1.145 47 R CA 1.409 57.531 56.100 0.035 0.000 0.976 47 R CB -0.304 30.006 30.300 0.018 0.000 0.866 47 R HN 0.510 nan 8.270 nan 0.000 0.449 48 E N 0.358 120.533 120.200 -0.042 0.000 2.479 48 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 48 E C 0.432 176.970 176.600 -0.104 0.000 1.049 48 E CA -0.010 56.344 56.400 -0.077 0.000 0.870 48 E CB 0.515 30.155 29.700 -0.100 0.000 0.944 48 E HN 0.228 nan 8.360 nan 0.000 0.492 49 S N 0.232 115.877 115.700 -0.093 0.000 2.719 49 S HA 0.115 4.585 4.470 -0.000 0.000 0.285 49 S C 0.738 175.320 174.600 -0.030 0.000 1.137 49 S CA -0.627 57.507 58.200 -0.111 0.000 1.012 49 S CB 0.687 63.898 63.200 0.018 0.000 1.134 49 S HN 0.270 nan 8.310 nan 0.000 0.544 50 H N -0.413 118.670 119.070 0.022 0.000 2.526 50 H HA 0.467 5.023 4.556 -0.000 0.000 0.274 50 H C 0.234 175.511 175.328 -0.086 0.000 0.999 50 H CA -0.734 55.297 56.048 -0.028 0.000 1.157 50 H CB -1.112 28.643 29.762 -0.011 0.000 1.407 50 H HN 0.364 nan 8.280 nan 0.000 0.568 51 L N 1.037 122.332 121.223 0.120 0.000 2.483 51 L HA 0.095 4.434 4.340 -0.000 0.000 0.276 51 L C 0.185 176.802 176.870 -0.422 0.000 1.213 51 L CA 0.487 55.236 54.840 -0.151 0.000 0.843 51 L CB 0.383 42.243 42.059 -0.331 0.000 1.107 51 L HN 0.348 nan 8.230 nan 0.000 0.487 52 D N 1.648 121.763 120.400 -0.474 0.000 2.575 52 D HA 0.211 4.851 4.640 -0.000 0.000 0.250 52 D C -0.357 175.714 176.300 -0.382 0.000 1.279 52 D CA -0.435 53.324 54.000 -0.401 0.000 0.925 52 D CB 1.135 41.821 40.800 -0.190 0.000 1.261 52 D HN 0.176 nan 8.370 nan 0.000 0.567 53 F N 1.529 121.310 119.950 -0.283 0.000 2.660 53 F HA 0.064 4.591 4.527 -0.000 0.000 0.302 53 F C 2.419 178.047 175.800 -0.286 0.000 1.103 53 F CA -0.156 57.570 58.000 -0.456 0.000 1.340 53 F CB -0.203 38.038 39.000 -1.264 0.000 1.048 53 F HN 0.313 nan 8.300 nan 0.000 0.551 54 S N -1.244 114.434 115.700 -0.036 0.000 2.474 54 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 54 S C 1.368 175.980 174.600 0.020 0.000 0.997 54 S CA 1.454 59.645 58.200 -0.014 0.000 0.949 54 S CB -0.272 62.910 63.200 -0.030 0.000 0.766 54 S HN 0.306 nan 8.310 nan 0.000 0.517 55 D N 0.213 120.636 120.400 0.039 0.000 2.424 55 D HA 0.368 5.008 4.640 -0.000 0.000 0.220 55 D C -0.031 176.326 176.300 0.095 0.000 1.150 55 D CA -0.091 53.943 54.000 0.056 0.000 0.831 55 D CB 0.126 40.953 40.800 0.045 0.000 0.981 55 D HN 0.424 nan 8.370 nan 0.000 0.500 56 M N -0.261 119.420 119.600 0.134 0.000 2.724 56 M HA 0.455 4.935 4.480 -0.000 0.000 0.310 56 M C -0.740 175.714 176.300 0.256 0.000 1.217 56 M CA -1.166 54.260 55.300 0.209 0.000 0.894 56 M CB 2.739 35.507 32.600 0.279 0.000 1.719 56 M HN -0.383 nan 8.290 nan 0.000 0.479 57 V N 0.958 120.966 119.914 0.156 0.000 2.581 57 V HA 0.592 4.712 4.120 -0.000 0.000 0.303 57 V C -0.288 175.695 176.094 -0.186 0.000 1.041 57 V CA -0.588 61.689 62.300 -0.038 0.000 0.907 57 V CB 1.916 33.609 31.823 -0.217 0.000 0.994 57 V HN 0.985 nan 8.190 nan 0.000 0.442 58 S N 4.965 120.339 115.700 -0.545 0.000 2.532 58 S HA 0.850 5.320 4.470 -0.000 0.000 0.301 58 S C -0.942 173.491 174.600 -0.277 0.000 1.083 58 S CA -0.693 57.083 58.200 -0.706 0.000 1.025 58 S CB 1.730 64.033 63.200 -1.494 0.000 1.056 58 S HN 0.501 nan 8.310 nan 0.000 0.494 59 I N 2.089 122.569 120.570 -0.149 0.000 2.534 59 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 59 I C -0.764 175.383 176.117 0.051 0.000 1.077 59 I CA -0.660 60.643 61.300 0.006 0.000 1.051 59 I CB 2.133 40.098 38.000 -0.058 0.000 1.234 59 I HN 0.642 nan 8.210 nan 0.000 0.425 60 N N 3.863 122.655 118.700 0.153 0.000 2.477 60 N HA 0.497 5.237 4.740 -0.000 0.000 0.284 60 N C 0.752 176.334 175.510 0.120 0.000 1.182 60 N CA -0.664 52.445 53.050 0.098 0.000 0.949 60 N CB 1.776 40.316 38.487 0.088 0.000 1.204 60 N HN 0.494 nan 8.380 nan 0.000 0.526 61 L N -0.418 120.793 121.223 -0.019 0.000 2.162 61 L HA 0.182 4.522 4.340 -0.000 0.000 0.205 61 L C -0.194 176.619 176.870 -0.094 0.000 1.086 61 L CA 0.987 55.808 54.840 -0.031 0.000 0.778 61 L CB -0.053 41.933 42.059 -0.121 0.000 0.928 61 L HN 0.490 nan 8.230 nan 0.000 0.446 62 D N -1.043 119.264 120.400 -0.154 0.000 2.661 62 D HA 0.497 5.137 4.640 -0.000 0.000 0.228 62 D C -1.009 175.313 176.300 0.036 0.000 1.183 62 D CA -0.295 53.648 54.000 -0.095 0.000 0.844 62 D CB 2.919 43.633 40.800 -0.144 0.000 1.555 62 D HN -0.204 nan 8.370 nan 0.000 0.453 63 E N 0.043 120.261 120.200 0.029 0.000 2.366 63 E HA 0.314 4.664 4.350 -0.000 0.000 0.278 63 E C -1.735 174.837 176.600 -0.047 0.000 0.923 63 E CA -0.580 55.859 56.400 0.066 0.000 0.761 63 E CB 1.025 30.768 29.700 0.071 0.000 1.231 63 E HN 0.209 nan 8.360 nan 0.000 0.443 64 Y N 1.441 121.795 120.300 0.090 0.000 2.442 64 Y HA 0.211 4.761 4.550 -0.000 0.000 0.330 64 Y C 0.449 176.352 175.900 0.004 0.000 1.129 64 Y CA -0.303 57.809 58.100 0.019 0.000 1.365 64 Y CB 0.668 39.114 38.460 -0.022 0.000 1.233 64 Y HN 0.207 nan 8.280 nan 0.000 0.529 65 V N 3.553 123.544 119.914 0.129 0.000 2.540 65 V HA 0.223 4.343 4.120 -0.000 0.000 0.297 65 V C 1.080 177.211 176.094 0.062 0.000 1.024 65 V CA 1.410 63.747 62.300 0.063 0.000 1.105 65 V CB 0.217 32.051 31.823 0.018 0.000 0.938 65 V HN 1.125 nan 8.190 nan 0.000 0.482 66 G N 4.002 112.833 108.800 0.051 0.000 2.194 66 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.236 66 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.236 66 G C -0.108 174.832 174.900 0.066 0.000 0.987 66 G CA 0.040 45.164 45.100 0.039 0.000 0.635 66 G HN 0.539 nan 8.290 nan 0.000 0.520 67 L N 1.004 122.290 121.223 0.104 0.000 2.322 67 L HA 0.821 5.161 4.340 -0.000 0.000 0.269 67 L C 0.694 177.634 176.870 0.117 0.000 1.012 67 L CA -0.270 54.644 54.840 0.123 0.000 0.815 67 L CB 2.022 44.185 42.059 0.173 0.000 1.295 67 L HN 0.450 nan 8.230 nan 0.000 0.438 68 S N -0.033 115.734 115.700 0.111 0.000 2.806 68 S HA 0.588 5.058 4.470 -0.000 0.000 0.306 68 S C 0.560 175.245 174.600 0.143 0.000 1.167 68 S CA -0.052 58.219 58.200 0.117 0.000 0.847 68 S CB 1.486 64.741 63.200 0.091 0.000 1.216 68 S HN 0.653 nan 8.310 nan 0.000 0.532 69 A N 0.404 123.318 122.820 0.157 0.000 2.131 69 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 69 A C 1.415 179.129 177.584 0.217 0.000 1.158 69 A CA 1.791 53.951 52.037 0.204 0.000 0.665 69 A CB -1.153 17.951 19.000 0.173 0.000 0.795 69 A HN 0.784 nan 8.150 nan 0.000 0.460 70 D N 0.769 121.253 120.400 0.141 0.000 2.264 70 D HA -0.036 4.603 4.640 -0.000 0.000 0.208 70 D C -0.225 176.107 176.300 0.053 0.000 0.966 70 D CA 0.717 54.780 54.000 0.105 0.000 0.864 70 D CB -0.097 40.745 40.800 0.070 0.000 0.933 70 D HN 0.428 nan 8.370 nan 0.000 0.499 71 D N 0.417 120.837 120.400 0.033 0.000 2.232 71 D HA 0.102 4.742 4.640 -0.000 0.000 0.242 71 D C 1.013 177.146 176.300 -0.278 0.000 1.093 71 D CA -0.273 53.680 54.000 -0.078 0.000 0.845 71 D CB 1.720 42.519 40.800 -0.001 0.000 1.124 71 D HN -0.049 nan 8.370 nan 0.000 0.467 72 K N 1.250 121.309 120.400 -0.568 0.000 2.360 72 K HA -0.163 4.157 4.320 -0.000 0.000 0.201 72 K C 1.137 177.365 176.600 -0.619 0.000 1.046 72 K CA 1.072 56.678 56.287 -1.135 0.000 0.945 72 K CB 0.185 32.168 32.500 -0.861 0.000 0.750 72 K HN 0.296 nan 8.250 nan 0.000 0.464 73 Q N 0.300 119.858 119.800 -0.403 0.000 2.403 73 Q HA 0.018 4.358 4.340 -0.000 0.000 0.203 73 Q C 0.383 176.314 176.000 -0.115 0.000 0.932 73 Q CA 0.060 55.664 55.803 -0.332 0.000 0.945 73 Q CB 0.673 29.077 28.738 -0.557 0.000 1.045 73 Q HN 0.176 nan 8.270 nan 0.000 0.511 74 S N -1.124 114.584 115.700 0.014 0.000 2.617 74 S HA 0.153 4.623 4.470 -0.000 0.000 0.269 74 S C 0.318 175.051 174.600 0.221 0.000 1.292 74 S CA -0.623 57.669 58.200 0.153 0.000 1.010 74 S CB 0.467 63.783 63.200 0.193 0.000 0.944 74 S HN 0.122 nan 8.310 nan 0.000 0.536 75 Y N 1.004 121.464 120.300 0.265 0.000 2.293 75 Y HA 0.049 4.599 4.550 -0.000 0.000 0.291 75 Y C 2.750 178.786 175.900 0.225 0.000 1.137 75 Y CA 0.732 58.935 58.100 0.171 0.000 1.202 75 Y CB -1.326 37.139 38.460 0.008 0.000 0.990 75 Y HN 0.869 nan 8.280 nan 0.000 0.537 76 A N -0.756 122.278 122.820 0.356 0.000 1.908 76 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 76 A C 2.120 179.872 177.584 0.279 0.000 1.181 76 A CA 1.744 53.959 52.037 0.298 0.000 0.627 76 A CB -1.338 17.813 19.000 0.252 0.000 0.818 76 A HN 0.554 nan 8.150 nan 0.000 0.445 77 Y N -1.073 119.329 120.300 0.169 0.000 2.200 77 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 77 Y C 2.028 177.992 175.900 0.107 0.000 1.137 77 Y CA 1.985 60.154 58.100 0.113 0.000 1.163 77 Y CB -0.436 38.072 38.460 0.080 0.000 0.988 77 Y HN 0.362 nan 8.280 nan 0.000 0.518 78 F N -0.006 120.067 119.950 0.206 0.000 2.095 78 F HA -0.333 4.194 4.527 -0.000 0.000 0.298 78 F C 2.017 177.760 175.800 -0.095 0.000 1.104 78 F CA 1.856 59.914 58.000 0.097 0.000 1.232 78 F CB -0.282 38.842 39.000 0.208 0.000 0.987 78 F HN 0.027 nan 8.300 nan 0.000 0.475 79 M N 0.439 120.080 119.600 0.069 0.000 2.229 79 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 79 M C 2.193 178.056 176.300 -0.727 0.000 1.063 79 M CA 1.438 56.455 55.300 -0.471 0.000 1.114 79 M CB -1.278 30.965 32.600 -0.596 0.000 1.387 79 M HN 0.230 nan 8.290 nan 0.000 0.420 80 K N 0.331 120.530 120.400 -0.334 0.000 2.026 80 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 80 K C 2.092 178.518 176.600 -0.291 0.000 1.048 80 K CA 1.599 57.770 56.287 -0.194 0.000 0.929 80 K CB -0.131 32.291 32.500 -0.130 0.000 0.713 80 K HN 0.365 nan 8.250 nan 0.000 0.439 81 Q N 0.306 119.864 119.800 -0.403 0.000 2.084 81 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 81 Q C 1.057 176.860 176.000 -0.329 0.000 0.978 81 Q CA 1.994 57.576 55.803 -0.369 0.000 0.844 81 Q CB 0.051 28.547 28.738 -0.404 0.000 0.898 81 Q HN 0.399 nan 8.270 nan 0.000 0.426 82 N N -1.097 117.327 118.700 -0.461 0.000 2.373 82 N HA 0.051 4.791 4.740 -0.000 0.000 0.181 82 N C 0.755 176.063 175.510 -0.337 0.000 1.082 82 N CA 0.404 53.211 53.050 -0.405 0.000 0.885 82 N CB 0.593 38.726 38.487 -0.590 0.000 0.977 82 N HN 0.166 nan 8.380 nan 0.000 0.462 83 L N -2.443 118.537 121.223 -0.404 0.000 1.998 83 L HA 0.297 4.636 4.340 -0.000 0.000 0.194 83 L C 0.197 177.078 176.870 0.018 0.000 1.198 83 L CA 0.470 55.147 54.840 -0.272 0.000 1.134 83 L CB -0.312 41.396 42.059 -0.584 0.000 2.366 83 L HN -0.151 nan 8.230 nan 0.000 0.504 84 F N 0.904 120.843 119.950 -0.018 0.000 2.325 84 F HA 0.222 4.749 4.527 -0.000 0.000 0.299 84 F C 2.543 178.354 175.800 0.020 0.000 1.090 84 F CA 0.844 58.881 58.000 0.061 0.000 1.392 84 F CB -1.554 37.476 39.000 0.051 0.000 1.053 84 F HN 0.204 nan 8.300 nan 0.000 0.521 85 A N 0.249 123.148 122.820 0.132 0.000 1.908 85 A HA -0.053 4.266 4.320 -0.000 0.000 0.218 85 A C 2.473 180.085 177.584 0.047 0.000 1.181 85 A CA 2.080 54.149 52.037 0.053 0.000 0.627 85 A CB -1.144 17.843 19.000 -0.022 0.000 0.818 85 A HN 0.284 nan 8.150 nan 0.000 0.445 86 A N -1.831 121.013 122.820 0.041 0.000 1.935 86 A HA 0.125 4.445 4.320 -0.000 0.000 0.214 86 A C 1.053 178.661 177.584 0.041 0.000 1.178 86 A CA 0.964 53.017 52.037 0.026 0.000 0.640 86 A CB 0.122 19.128 19.000 0.009 0.000 0.825 86 A HN 0.200 nan 8.150 nan 0.000 0.447 87 K N 0.634 121.100 120.400 0.110 0.000 2.827 87 K HA 0.299 4.619 4.320 -0.000 0.000 0.186 87 K C -3.179 173.558 176.600 0.228 0.000 1.093 87 K CA -1.925 54.427 56.287 0.110 0.000 0.993 87 K CB 1.513 34.084 32.500 0.118 0.000 1.199 87 K HN 0.261 nan 8.250 nan 0.000 0.598 88 P HA 0.189 nan 4.420 nan 0.000 0.275 88 P C -0.300 177.020 177.300 0.034 0.000 1.228 88 P CA -0.192 62.986 63.100 0.129 0.000 0.786 88 P CB 0.552 32.285 31.700 0.055 0.000 0.927 89 F N 0.924 120.822 119.950 -0.087 0.000 2.380 89 F HA 0.313 4.840 4.527 -0.000 0.000 0.319 89 F C 2.331 178.062 175.800 -0.116 0.000 1.113 89 F CA -0.456 57.493 58.000 -0.085 0.000 1.056 89 F CB 0.706 39.553 39.000 -0.256 0.000 1.289 89 F HN 0.303 nan 8.300 nan 0.000 0.515 90 K N 0.337 120.800 120.400 0.104 0.000 2.063 90 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 90 K C 0.029 176.593 176.600 -0.060 0.000 1.048 90 K CA 1.678 57.975 56.287 0.017 0.000 0.928 90 K CB 0.119 32.635 32.500 0.026 0.000 0.713 90 K HN 0.442 nan 8.250 nan 0.000 0.442 91 K N -0.333 119.999 120.400 -0.113 0.000 2.543 91 K HA 0.231 4.551 4.320 -0.000 0.000 0.255 91 K C -1.974 174.362 176.600 -0.439 0.000 0.934 91 K CA -0.429 55.668 56.287 -0.316 0.000 0.810 91 K CB 2.347 34.607 32.500 -0.400 0.000 1.315 91 K HN -0.078 nan 8.250 nan 0.000 0.433 92 S N 3.133 118.491 115.700 -0.570 0.000 2.552 92 S HA 0.473 4.943 4.470 -0.000 0.000 0.314 92 S C -1.400 172.925 174.600 -0.459 0.000 1.099 92 S CA -0.510 57.316 58.200 -0.623 0.000 1.070 92 S CB 0.230 62.808 63.200 -1.037 0.000 0.998 92 S HN 0.434 nan 8.310 nan 0.000 0.474 93 Y N 2.513 122.723 120.300 -0.151 0.000 2.323 93 Y HA 0.650 5.200 4.550 -0.000 0.000 0.331 93 Y C -0.126 175.888 175.900 0.189 0.000 1.092 93 Y CA -0.692 57.432 58.100 0.041 0.000 1.150 93 Y CB 0.822 39.269 38.460 -0.021 0.000 1.200 93 Y HN 0.442 nan 8.280 nan 0.000 0.472 94 L N 4.637 126.109 121.223 0.415 0.000 2.393 94 L HA 0.603 4.943 4.340 -0.000 0.000 0.260 94 L C -2.542 174.459 176.870 0.218 0.000 1.002 94 L CA -2.195 52.833 54.840 0.313 0.000 0.818 94 L CB 1.851 44.038 42.059 0.213 0.000 1.369 94 L HN 0.412 nan 8.230 nan 0.000 0.412 95 P HA 0.014 nan 4.420 nan 0.000 0.266 95 P C -0.998 176.299 177.300 -0.005 0.000 1.195 95 P CA -0.120 62.798 63.100 -0.303 0.000 0.768 95 P CB 0.311 31.736 31.700 -0.459 0.000 0.838 96 N N 1.716 120.445 118.700 0.048 0.000 2.469 96 N HA 0.129 4.869 4.740 -0.000 0.000 0.239 96 N C 1.397 176.928 175.510 0.036 0.000 1.053 96 N CA 0.026 53.112 53.050 0.059 0.000 0.937 96 N CB -0.120 38.395 38.487 0.048 0.000 1.163 96 N HN 0.442 nan 8.380 nan 0.000 0.509 97 G N 2.623 111.453 108.800 0.051 0.000 2.559 97 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.216 97 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.216 97 G C 1.035 175.961 174.900 0.043 0.000 1.126 97 G CA 0.364 45.495 45.100 0.052 0.000 0.778 97 G HN 0.622 nan 8.290 nan 0.000 0.543 98 L N 0.645 121.892 121.223 0.040 0.000 2.628 98 L HA 0.359 4.699 4.340 -0.000 0.000 0.229 98 L C 1.561 178.440 176.870 0.015 0.000 1.137 98 L CA -0.549 54.308 54.840 0.029 0.000 0.909 98 L CB -0.052 42.026 42.059 0.033 0.000 1.137 98 L HN 0.154 nan 8.230 nan 0.000 0.470 99 A N 0.521 123.348 122.820 0.011 0.000 2.565 99 A HA 0.253 4.573 4.320 -0.000 0.000 0.237 99 A C 1.489 179.074 177.584 0.002 0.000 1.053 99 A CA 0.769 52.805 52.037 -0.001 0.000 0.755 99 A CB 0.442 19.442 19.000 0.000 0.000 0.980 99 A HN 0.395 nan 8.150 nan 0.000 0.506 100 A N 1.535 124.354 122.820 -0.002 0.000 2.014 100 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 100 A C 0.871 178.458 177.584 0.004 0.000 1.163 100 A CA 1.566 53.603 52.037 0.001 0.000 0.652 100 A CB 0.007 19.006 19.000 -0.001 0.000 0.808 100 A HN 0.802 nan 8.150 nan 0.000 0.449 101 D N -0.670 119.734 120.400 0.007 0.000 2.473 101 D HA 0.416 5.056 4.640 -0.000 0.000 0.253 101 D C 0.660 176.973 176.300 0.021 0.000 1.233 101 D CA -0.399 53.609 54.000 0.014 0.000 0.908 101 D CB 0.870 41.679 40.800 0.015 0.000 1.170 101 D HN 0.105 nan 8.370 nan 0.000 0.558 102 L N 2.498 123.733 121.223 0.021 0.000 2.141 102 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 102 L C 2.455 179.351 176.870 0.044 0.000 1.094 102 L CA 1.185 56.041 54.840 0.027 0.000 0.763 102 L CB -0.203 41.866 42.059 0.017 0.000 0.908 102 L HN 0.425 nan 8.230 nan 0.000 0.437 103 A N 0.136 122.982 122.820 0.043 0.000 1.930 103 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 103 A C 2.340 179.967 177.584 0.071 0.000 1.175 103 A CA 1.400 53.469 52.037 0.055 0.000 0.627 103 A CB -0.262 18.764 19.000 0.044 0.000 0.815 103 A HN 0.294 nan 8.150 nan 0.000 0.443 104 K N -0.695 119.744 120.400 0.064 0.000 2.097 104 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 104 K C 2.062 178.738 176.600 0.128 0.000 1.050 104 K CA 1.466 57.802 56.287 0.081 0.000 0.938 104 K CB -0.042 32.489 32.500 0.052 0.000 0.718 104 K HN 0.510 nan 8.250 nan 0.000 0.442 105 E N 0.682 120.947 120.200 0.109 0.000 2.072 105 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 105 E C 1.850 178.594 176.600 0.240 0.000 0.985 105 E CA 2.059 58.558 56.400 0.165 0.000 0.801 105 E CB -0.214 29.540 29.700 0.089 0.000 0.750 105 E HN 0.346 nan 8.360 nan 0.000 0.452 106 T N -1.471 113.177 114.554 0.158 0.000 2.746 106 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 106 T C 1.860 176.670 174.700 0.184 0.000 1.039 106 T CA 1.368 63.565 62.100 0.162 0.000 1.142 106 T CB -0.418 68.519 68.868 0.116 0.000 0.866 106 T HN 0.142 nan 8.240 nan 0.000 0.444 107 E N 0.883 121.178 120.200 0.158 0.000 2.051 107 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 107 E C 1.923 178.615 176.600 0.154 0.000 0.991 107 E CA 1.387 57.866 56.400 0.132 0.000 0.799 107 E CB -0.919 28.846 29.700 0.109 0.000 0.748 107 E HN 0.719 nan 8.360 nan 0.000 0.449 108 Y N -0.478 119.875 120.300 0.089 0.000 2.165 108 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 108 Y C 2.062 178.020 175.900 0.097 0.000 1.155 108 Y CA 2.176 60.329 58.100 0.089 0.000 1.164 108 Y CB -0.674 37.856 38.460 0.115 0.000 0.978 108 Y HN 0.182 nan 8.280 nan 0.000 0.513 109 Y N 1.206 121.490 120.300 -0.028 0.000 2.200 109 Y HA -0.206 4.343 4.550 -0.000 0.000 0.290 109 Y C 2.220 178.018 175.900 -0.170 0.000 1.137 109 Y CA 1.995 60.008 58.100 -0.146 0.000 1.163 109 Y CB -0.545 37.936 38.460 0.035 0.000 0.988 109 Y HN 0.212 nan 8.280 nan 0.000 0.518 110 D N -0.323 120.087 120.400 0.016 0.000 2.149 110 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 110 D C 2.039 178.250 176.300 -0.148 0.000 0.990 110 D CA 1.545 55.519 54.000 -0.043 0.000 0.839 110 D CB -0.345 40.466 40.800 0.017 0.000 0.948 110 D HN 0.503 nan 8.370 nan 0.000 0.460 111 Q N -0.236 119.454 119.800 -0.182 0.000 2.084 111 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 111 Q C 2.191 177.989 176.000 -0.336 0.000 0.978 111 Q CA 0.636 56.309 55.803 -0.217 0.000 0.844 111 Q CB 0.102 28.730 28.738 -0.183 0.000 0.898 111 Q HN 0.270 nan 8.270 nan 0.000 0.426 112 I N 0.655 120.899 120.570 -0.544 0.000 2.226 112 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 112 I C 2.196 178.046 176.117 -0.445 0.000 1.100 112 I CA 1.407 62.324 61.300 -0.639 0.000 1.374 112 I CB -0.950 36.383 38.000 -1.112 0.000 1.057 112 I HN 0.276 nan 8.210 nan 0.000 0.413 113 L N 0.492 121.464 121.223 -0.418 0.000 2.131 113 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 113 L C 2.717 179.481 176.870 -0.177 0.000 1.092 113 L CA 1.235 55.920 54.840 -0.259 0.000 0.759 113 L CB -0.631 41.312 42.059 -0.194 0.000 0.903 113 L HN 0.177 nan 8.230 nan 0.000 0.435 114 A N -0.587 122.122 122.820 -0.185 0.000 1.930 114 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 114 A C 2.222 179.686 177.584 -0.201 0.000 1.175 114 A CA 1.302 53.247 52.037 -0.153 0.000 0.627 114 A CB -0.312 18.609 19.000 -0.132 0.000 0.815 114 A HN 0.463 nan 8.150 nan 0.000 0.443 115 Q N -2.108 117.519 119.800 -0.289 0.000 2.187 115 Q HA -0.048 4.292 4.340 -0.000 0.000 0.199 115 Q C -0.335 175.267 176.000 -0.662 0.000 0.957 115 Q CA 0.871 56.388 55.803 -0.476 0.000 0.857 115 Q CB 0.049 28.444 28.738 -0.572 0.000 0.929 115 Q HN 0.777 nan 8.270 nan 0.000 0.453 116 Y N -0.023 120.168 120.300 -0.182 0.000 2.562 116 Y HA 0.321 4.871 4.550 -0.000 0.000 0.363 116 Y C -2.316 173.509 175.900 -0.125 0.000 0.991 116 Y CA -3.141 54.874 58.100 -0.141 0.000 1.121 116 Y CB 0.526 38.882 38.460 -0.172 0.000 1.159 116 Y HN -0.014 nan 8.280 nan 0.000 0.651 117 P HA 0.007 nan 4.420 nan 0.000 0.265 117 P C 0.133 177.448 177.300 0.024 0.000 1.193 117 P CA 0.349 63.444 63.100 -0.008 0.000 0.765 117 P CB 0.872 32.561 31.700 -0.018 0.000 0.823 118 I N 3.516 124.095 120.570 0.014 0.000 2.471 118 I HA -0.014 4.156 4.170 -0.000 0.000 0.286 118 I C 1.322 177.460 176.117 0.035 0.000 1.079 118 I CA 0.339 61.652 61.300 0.021 0.000 1.398 118 I CB 0.513 38.517 38.000 0.006 0.000 1.403 118 I HN 0.364 nan 8.210 nan 0.000 0.530 119 D N 5.057 125.483 120.400 0.044 0.000 2.137 119 D HA 0.021 4.661 4.640 -0.000 0.000 0.202 119 D C 0.169 176.495 176.300 0.044 0.000 0.970 119 D CA 1.353 55.384 54.000 0.050 0.000 0.837 119 D CB 0.405 41.243 40.800 0.063 0.000 0.981 119 D HN 0.189 nan 8.370 nan 0.000 0.475 120 L N 0.762 122.007 121.223 0.036 0.000 2.476 120 L HA 0.304 4.644 4.340 -0.000 0.000 0.269 120 L C -1.360 175.517 176.870 0.012 0.000 0.965 120 L CA -0.633 54.221 54.840 0.023 0.000 0.845 120 L CB 2.169 44.248 42.059 0.032 0.000 1.259 120 L HN -0.314 nan 8.230 nan 0.000 0.403 121 Q N 4.548 124.341 119.800 -0.011 0.000 2.307 121 Q HA 0.609 4.949 4.340 -0.000 0.000 0.262 121 Q C -1.347 174.637 176.000 -0.027 0.000 0.961 121 Q CA -0.415 55.376 55.803 -0.020 0.000 0.882 121 Q CB 1.271 29.984 28.738 -0.041 0.000 1.264 121 Q HN 0.609 nan 8.270 nan 0.000 0.446 122 I N 4.838 125.406 120.570 -0.002 0.000 2.365 122 I HA 0.378 4.547 4.170 -0.000 0.000 0.291 122 I C -0.631 175.465 176.117 -0.034 0.000 1.004 122 I CA -0.610 60.687 61.300 -0.005 0.000 1.311 122 I CB 0.702 38.730 38.000 0.046 0.000 1.401 122 I HN 0.623 nan 8.210 nan 0.000 0.491 123 L N 4.804 125.989 121.223 -0.064 0.000 2.409 123 L HA 0.816 5.156 4.340 -0.000 0.000 0.262 123 L C 0.141 176.947 176.870 -0.107 0.000 0.992 123 L CA -0.166 54.623 54.840 -0.084 0.000 0.817 123 L CB 2.125 44.128 42.059 -0.093 0.000 1.350 123 L HN 0.685 nan 8.230 nan 0.000 0.411 124 G N 1.995 110.728 108.800 -0.111 0.000 2.667 124 G HA2 0.694 4.654 3.960 -0.000 0.000 0.310 124 G HA3 0.694 4.654 3.960 -0.000 0.000 0.310 124 G C -1.515 173.301 174.900 -0.141 0.000 1.259 124 G CA -0.475 44.545 45.100 -0.135 0.000 1.019 124 G HN 0.648 nan 8.290 nan 0.000 0.496 125 I N -0.156 120.308 120.570 -0.176 0.000 2.582 125 I HA 0.622 4.792 4.170 -0.000 0.000 0.292 125 I C 0.664 176.585 176.117 -0.327 0.000 1.066 125 I CA -0.834 60.337 61.300 -0.215 0.000 1.053 125 I CB 1.775 39.670 38.000 -0.176 0.000 1.241 125 I HN 0.679 nan 8.210 nan 0.000 0.421 126 G N 5.022 113.430 108.800 -0.653 0.000 2.606 126 G HA2 0.212 4.172 3.960 -0.000 0.000 0.252 126 G HA3 0.212 4.172 3.960 -0.000 0.000 0.252 126 G C 0.514 175.199 174.900 -0.358 0.000 1.206 126 G CA -0.432 44.111 45.100 -0.928 0.000 0.861 126 G HN 0.811 nan 8.290 nan 0.000 0.561 127 R N 0.154 120.557 120.500 -0.163 0.000 2.127 127 R HA -0.136 4.203 4.340 -0.000 0.000 0.238 127 R C 1.526 177.806 176.300 -0.033 0.000 1.134 127 R CA 1.615 57.684 56.100 -0.053 0.000 0.975 127 R CB -0.004 30.305 30.300 0.015 0.000 0.865 127 R HN 0.668 nan 8.270 nan 0.000 0.447 128 N N -0.282 118.413 118.700 -0.008 0.000 2.276 128 N HA 0.117 4.857 4.740 -0.000 0.000 0.212 128 N C 0.200 175.720 175.510 0.017 0.000 1.127 128 N CA 0.624 53.695 53.050 0.036 0.000 0.834 128 N CB 1.001 39.552 38.487 0.105 0.000 1.014 128 N HN 0.148 nan 8.380 nan 0.000 0.491 129 A N -0.044 122.735 122.820 -0.069 0.000 3.021 129 A HA -0.265 4.055 4.320 -0.000 0.000 0.257 129 A C 0.483 178.059 177.584 -0.014 0.000 1.277 129 A CA 0.908 52.910 52.037 -0.059 0.000 1.012 129 A CB -3.237 15.762 19.000 -0.001 0.000 1.147 129 A HN 0.892 nan 8.150 nan 0.000 0.861 130 H N -0.652 118.441 119.070 0.039 0.000 2.929 130 H HA 0.475 5.031 4.556 -0.000 0.000 0.358 130 H C -0.260 175.082 175.328 0.023 0.000 1.111 130 H CA 0.399 56.476 56.048 0.049 0.000 1.409 130 H CB 0.596 30.400 29.762 0.070 0.000 1.373 130 H HN 0.331 nan 8.280 nan 0.000 0.610 131 I N 2.531 123.246 120.570 0.241 0.000 2.447 131 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 131 I C 1.280 177.477 176.117 0.132 0.000 1.023 131 I CA 0.726 62.107 61.300 0.134 0.000 1.083 131 I CB 0.749 38.792 38.000 0.073 0.000 1.245 131 I HN 1.141 nan 8.210 nan 0.000 0.434 132 G N 6.816 115.650 108.800 0.056 0.000 2.611 132 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.301 132 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.301 132 G C 0.194 175.017 174.900 -0.129 0.000 1.233 132 G CA 0.322 45.358 45.100 -0.108 0.000 0.993 132 G HN 0.423 nan 8.290 nan 0.000 0.553 133 F N 3.031 122.938 119.950 -0.071 0.000 2.645 133 F HA 0.312 4.839 4.527 -0.000 0.000 0.300 133 F C 1.318 177.091 175.800 -0.045 0.000 1.115 133 F CA -0.737 57.195 58.000 -0.113 0.000 1.355 133 F CB -0.044 38.878 39.000 -0.129 0.000 1.026 133 F HN 0.119 nan 8.300 nan 0.000 0.536 134 N N 2.086 120.902 118.700 0.194 0.000 2.439 134 N HA 0.036 4.776 4.740 -0.000 0.000 0.243 134 N C 0.271 175.891 175.510 0.183 0.000 1.088 134 N CA 0.097 53.269 53.050 0.203 0.000 0.940 134 N CB 0.753 39.365 38.487 0.208 0.000 1.180 134 N HN 0.176 nan 8.380 nan 0.000 0.505 135 E N 1.766 122.052 120.200 0.144 0.000 2.312 135 E HA 0.322 4.672 4.350 -0.000 0.000 0.259 135 E C -2.164 174.496 176.600 0.101 0.000 1.122 135 E CA -1.826 54.651 56.400 0.127 0.000 0.922 135 E CB 0.338 30.085 29.700 0.079 0.000 1.109 135 E HN 0.205 nan 8.360 nan 0.000 0.442 136 P HA -0.067 nan 4.420 nan 0.000 0.261 136 P C 0.536 177.843 177.300 0.012 0.000 1.165 136 P CA 1.488 64.618 63.100 0.050 0.000 0.759 136 P CB 0.226 31.957 31.700 0.051 0.000 0.772 137 G N 1.537 110.317 108.800 -0.034 0.000 2.238 137 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.217 137 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.217 137 G C 0.274 175.115 174.900 -0.099 0.000 0.996 137 G CA -0.119 44.941 45.100 -0.067 0.000 0.632 137 G HN 0.582 nan 8.290 nan 0.000 0.503 138 T N 2.307 116.818 114.554 -0.072 0.000 2.888 138 T HA 0.546 4.896 4.350 -0.000 0.000 0.301 138 T C 0.876 175.465 174.700 -0.185 0.000 1.001 138 T CA 0.556 62.610 62.100 -0.077 0.000 1.147 138 T CB 1.397 70.284 68.868 0.032 0.000 0.931 138 T HN 1.372 nan 8.240 nan 0.000 0.541 139 A N 2.914 125.624 122.820 -0.183 0.000 2.498 139 A HA 0.350 4.670 4.320 -0.000 0.000 0.239 139 A C 0.901 178.428 177.584 -0.094 0.000 1.068 139 A CA -0.372 51.538 52.037 -0.212 0.000 0.766 139 A CB -0.214 18.705 19.000 -0.135 0.000 1.003 139 A HN 0.783 nan 8.150 nan 0.000 0.497 140 F N 1.652 121.597 119.950 -0.008 0.000 2.451 140 F HA -0.107 4.419 4.527 -0.000 0.000 0.299 140 F C 2.550 178.349 175.800 -0.001 0.000 1.101 140 F CA 1.489 59.491 58.000 0.003 0.000 1.436 140 F CB -0.721 38.283 39.000 0.008 0.000 1.074 140 F HN 0.611 nan 8.300 nan 0.000 0.553 141 S N -1.065 114.715 115.700 0.135 0.000 2.603 141 S HA 0.009 4.479 4.470 -0.000 0.000 0.220 141 S C 0.877 175.498 174.600 0.035 0.000 0.967 141 S CA -0.030 58.213 58.200 0.072 0.000 0.920 141 S CB -1.071 62.151 63.200 0.035 0.000 0.773 141 S HN 0.233 nan 8.310 nan 0.000 0.529 142 S N 1.294 117.001 115.700 0.012 0.000 2.549 142 S HA 0.296 4.766 4.470 -0.000 0.000 0.286 142 S C 0.002 174.631 174.600 0.048 0.000 1.314 142 S CA -0.660 57.507 58.200 -0.054 0.000 1.062 142 S CB 0.573 63.646 63.200 -0.212 0.000 0.865 142 S HN 0.586 nan 8.310 nan 0.000 0.498 143 Q N 1.056 120.897 119.800 0.068 0.000 2.665 143 Q HA 0.374 4.714 4.340 -0.000 0.000 0.176 143 Q C -0.176 175.977 176.000 0.254 0.000 1.025 143 Q CA -0.969 54.913 55.803 0.133 0.000 0.953 143 Q CB 0.194 28.985 28.738 0.088 0.000 2.143 143 Q HN 0.753 nan 8.270 nan 0.000 0.464 144 T N 2.170 116.852 114.554 0.214 0.000 2.867 144 T HA 0.134 4.484 4.350 -0.000 0.000 0.297 144 T C -0.308 174.536 174.700 0.239 0.000 0.989 144 T CA 0.052 62.281 62.100 0.216 0.000 1.159 144 T CB -0.259 68.733 68.868 0.207 0.000 0.928 144 T HN 0.503 nan 8.240 nan 0.000 0.538 145 H N 1.068 120.167 119.070 0.049 0.000 3.008 145 H HA 0.495 5.051 4.556 -0.000 0.000 0.354 145 H C -1.428 173.909 175.328 0.016 0.000 1.252 145 H CA -1.439 54.629 56.048 0.032 0.000 1.117 145 H CB 0.864 30.643 29.762 0.029 0.000 1.857 145 H HN 0.412 nan 8.280 nan 0.000 0.547 146 L N 1.817 123.071 121.223 0.050 0.000 2.360 146 L HA 0.304 4.644 4.340 -0.000 0.000 0.276 146 L C -0.737 176.120 176.870 -0.022 0.000 1.121 146 L CA -0.157 54.668 54.840 -0.025 0.000 0.845 146 L CB 0.580 42.648 42.059 0.013 0.000 1.143 146 L HN 0.469 nan 8.230 nan 0.000 0.452 147 V N 4.574 124.414 119.914 -0.122 0.000 2.459 147 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 147 V C -0.584 175.430 176.094 -0.134 0.000 1.029 147 V CA -0.905 61.328 62.300 -0.112 0.000 0.874 147 V CB 1.775 33.471 31.823 -0.211 0.000 0.985 147 V HN 0.640 nan 8.190 nan 0.000 0.438 148 D N 4.825 125.173 120.400 -0.086 0.000 2.316 148 D HA 0.337 4.977 4.640 -0.000 0.000 0.245 148 D C 0.111 176.332 176.300 -0.132 0.000 1.171 148 D CA -0.047 53.896 54.000 -0.094 0.000 0.856 148 D CB 1.511 42.280 40.800 -0.052 0.000 1.090 148 D HN 0.332 nan 8.370 nan 0.000 0.476 149 L N 1.518 122.637 121.223 -0.173 0.000 2.483 149 L HA 0.033 4.373 4.340 -0.000 0.000 0.276 149 L C 1.435 178.244 176.870 -0.102 0.000 1.213 149 L CA 0.342 55.064 54.840 -0.197 0.000 0.843 149 L CB 0.138 42.091 42.059 -0.177 0.000 1.107 149 L HN 0.196 nan 8.230 nan 0.000 0.487 150 T N 2.811 117.320 114.554 -0.075 0.000 2.898 150 T HA 0.099 4.449 4.350 -0.000 0.000 0.301 150 T C -1.428 173.264 174.700 -0.013 0.000 1.049 150 T CA -1.092 60.992 62.100 -0.027 0.000 1.095 150 T CB 1.399 70.265 68.868 -0.003 0.000 0.976 150 T HN 0.440 nan 8.240 nan 0.000 0.539 151 P HA -0.089 nan 4.420 nan 0.000 0.216 151 P C 1.597 178.905 177.300 0.013 0.000 1.153 151 P CA 1.045 64.143 63.100 -0.003 0.000 0.858 151 P CB 0.108 31.808 31.700 -0.001 0.000 0.789 152 S N -1.195 114.522 115.700 0.029 0.000 2.368 152 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 152 S C 1.938 176.580 174.600 0.070 0.000 1.030 152 S CA 1.881 60.111 58.200 0.050 0.000 0.999 152 S CB -1.387 61.852 63.200 0.064 0.000 0.844 152 S HN 0.281 nan 8.310 nan 0.000 0.459 153 T N 2.484 117.083 114.554 0.076 0.000 2.777 153 T HA 0.051 4.401 4.350 -0.000 0.000 0.266 153 T C 1.751 176.503 174.700 0.087 0.000 1.040 153 T CA 1.028 63.199 62.100 0.118 0.000 1.141 153 T CB -0.375 68.568 68.868 0.125 0.000 0.868 153 T HN 0.300 nan 8.240 nan 0.000 0.444 154 I N 1.336 121.924 120.570 0.029 0.000 2.179 154 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 154 I C 2.924 179.046 176.117 0.008 0.000 1.088 154 I CA 1.115 62.411 61.300 -0.008 0.000 1.357 154 I CB -0.496 37.479 38.000 -0.041 0.000 1.051 154 I HN 0.187 nan 8.210 nan 0.000 0.409 155 A N 0.782 123.611 122.820 0.015 0.000 1.908 155 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 155 A C 2.534 180.133 177.584 0.025 0.000 1.181 155 A CA 2.074 54.117 52.037 0.011 0.000 0.627 155 A CB -0.888 18.120 19.000 0.013 0.000 0.818 155 A HN 0.447 nan 8.150 nan 0.000 0.445 156 A N -0.006 122.855 122.820 0.068 0.000 1.898 156 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 156 A C 1.866 179.547 177.584 0.162 0.000 1.181 156 A CA 1.737 53.840 52.037 0.110 0.000 0.620 156 A CB -0.543 18.555 19.000 0.164 0.000 0.819 156 A HN 0.538 nan 8.150 nan 0.000 0.442 157 N N -0.215 118.596 118.700 0.185 0.000 2.354 157 N HA -0.070 4.670 4.740 -0.000 0.000 0.179 157 N C 1.798 177.491 175.510 0.305 0.000 1.021 157 N CA 1.211 54.440 53.050 0.298 0.000 0.887 157 N CB -0.397 38.176 38.487 0.145 0.000 0.974 157 N HN 0.436 nan 8.380 nan 0.000 0.437 158 S N 0.837 116.613 115.700 0.127 0.000 2.442 158 S HA -0.090 4.379 4.470 -0.000 0.000 0.236 158 S C 1.880 176.493 174.600 0.021 0.000 1.007 158 S CA 0.750 59.011 58.200 0.101 0.000 0.965 158 S CB 0.023 63.223 63.200 -0.000 0.000 0.773 158 S HN 0.247 nan 8.310 nan 0.000 0.504 159 R N -0.804 119.567 120.500 -0.215 0.000 2.159 159 R HA -0.060 4.280 4.340 -0.000 0.000 0.237 159 R C 0.665 176.597 176.300 -0.613 0.000 1.131 159 R CA 1.687 57.457 56.100 -0.549 0.000 0.982 159 R CB -0.229 29.443 30.300 -1.047 0.000 0.868 159 R HN 0.503 nan 8.270 nan 0.000 0.453 160 F N -1.586 118.351 119.950 -0.022 0.000 2.653 160 F HA 0.282 4.809 4.527 -0.000 0.000 0.304 160 F C -0.411 175.120 175.800 -0.448 0.000 1.092 160 F CA -0.380 57.489 58.000 -0.219 0.000 1.279 160 F CB 0.463 39.289 39.000 -0.290 0.000 1.044 160 F HN -0.201 nan 8.300 nan 0.000 0.564 161 F N 0.805 120.764 119.950 0.016 0.000 2.449 161 F HA 0.387 4.914 4.527 -0.000 0.000 0.342 161 F C 0.795 176.572 175.800 -0.038 0.000 1.127 161 F CA -1.207 56.783 58.000 -0.017 0.000 0.975 161 F CB 0.777 39.753 39.000 -0.040 0.000 1.146 161 F HN 0.027 nan 8.300 nan 0.000 0.444 162 E N 1.258 121.507 120.200 0.082 0.000 3.043 162 E HA -0.281 4.069 4.350 -0.000 0.000 0.368 162 E C -0.638 176.017 176.600 0.091 0.000 1.459 162 E CA 1.003 57.460 56.400 0.095 0.000 1.337 162 E CB -0.584 29.207 29.700 0.152 0.000 1.696 162 E HN 0.539 nan 8.360 nan 0.000 0.520 163 K N 0.463 120.927 120.400 0.108 0.000 2.259 163 K HA 0.625 4.945 4.320 -0.000 0.000 0.252 163 K C 0.537 177.141 176.600 0.008 0.000 0.936 163 K CA 0.233 56.545 56.287 0.042 0.000 0.810 163 K CB 1.772 34.283 32.500 0.019 0.000 1.143 163 K HN 0.468 nan 8.250 nan 0.000 0.427 164 A N 2.513 125.320 122.820 -0.022 0.000 1.948 164 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 164 A C 1.587 179.099 177.584 -0.120 0.000 1.177 164 A CA 1.742 53.739 52.037 -0.068 0.000 0.636 164 A CB -0.465 18.503 19.000 -0.052 0.000 0.815 164 A HN 0.883 nan 8.150 nan 0.000 0.449 165 E N 0.362 120.507 120.200 -0.091 0.000 2.267 165 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 165 E C 0.919 177.427 176.600 -0.153 0.000 0.998 165 E CA 1.266 57.606 56.400 -0.101 0.000 0.830 165 E CB -0.118 29.545 29.700 -0.062 0.000 0.751 165 E HN 0.571 nan 8.360 nan 0.000 0.491 166 D N -0.128 120.156 120.400 -0.192 0.000 2.349 166 D HA -0.000 4.640 4.640 -0.000 0.000 0.215 166 D C -0.204 175.677 176.300 -0.700 0.000 1.016 166 D CA 0.181 54.015 54.000 -0.276 0.000 0.870 166 D CB 0.369 41.118 40.800 -0.084 0.000 0.917 166 D HN -0.010 nan 8.370 nan 0.000 0.524 167 V N 3.379 122.836 119.914 -0.762 0.000 2.446 167 V HA 0.094 4.214 4.120 -0.000 0.000 0.276 167 V C -1.929 173.817 176.094 -0.580 0.000 1.030 167 V CA -1.260 60.423 62.300 -1.028 0.000 1.033 167 V CB 0.493 31.966 31.823 -0.583 0.000 0.993 167 V HN -0.081 nan 8.190 nan 0.000 0.477 168 P HA 0.129 nan 4.420 nan 0.000 0.266 168 P C 0.395 177.588 177.300 -0.180 0.000 1.195 168 P CA 0.048 62.995 63.100 -0.255 0.000 0.768 168 P CB 0.524 32.131 31.700 -0.156 0.000 0.838 169 K N 1.110 121.440 120.400 -0.118 0.000 2.355 169 K HA 0.114 4.434 4.320 -0.000 0.000 0.198 169 K C 0.462 177.012 176.600 -0.083 0.000 1.039 169 K CA 0.318 56.547 56.287 -0.097 0.000 1.075 169 K CB 0.618 33.064 32.500 -0.090 0.000 0.870 169 K HN 0.569 nan 8.250 nan 0.000 0.540 170 Q N -0.407 119.358 119.800 -0.058 0.000 2.456 170 Q HA 0.624 4.964 4.340 -0.000 0.000 0.283 170 Q C -1.534 174.431 176.000 -0.059 0.000 1.084 170 Q CA -0.798 54.957 55.803 -0.081 0.000 0.801 170 Q CB 2.656 31.358 28.738 -0.059 0.000 1.434 170 Q HN 0.075 nan 8.270 nan 0.000 0.419 171 A N 1.286 124.008 122.820 -0.163 0.000 2.423 171 A HA 0.795 5.114 4.320 -0.000 0.000 0.304 171 A C -1.121 176.390 177.584 -0.122 0.000 1.104 171 A CA -0.670 51.275 52.037 -0.153 0.000 0.757 171 A CB 1.019 19.829 19.000 -0.318 0.000 1.313 171 A HN 0.657 nan 8.150 nan 0.000 0.423 172 I N 1.318 121.835 120.570 -0.089 0.000 2.336 172 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 172 I C 0.331 176.366 176.117 -0.137 0.000 0.991 172 I CA -0.112 61.118 61.300 -0.118 0.000 1.227 172 I CB 1.725 39.657 38.000 -0.114 0.000 1.366 172 I HN 0.481 nan 8.210 nan 0.000 0.466 173 S N 7.234 122.819 115.700 -0.192 0.000 2.571 173 S HA 0.558 5.028 4.470 -0.000 0.000 0.284 173 S C -0.442 174.084 174.600 -0.124 0.000 1.128 173 S CA -0.808 57.301 58.200 -0.152 0.000 0.970 173 S CB 1.079 64.198 63.200 -0.134 0.000 1.039 173 S HN 0.517 nan 8.310 nan 0.000 0.485 174 M N 3.677 123.273 119.600 -0.007 0.000 2.251 174 M HA 0.211 4.691 4.480 -0.000 0.000 0.343 174 M C 1.176 177.560 176.300 0.140 0.000 1.245 174 M CA 0.441 55.804 55.300 0.106 0.000 1.061 174 M CB 0.115 32.794 32.600 0.132 0.000 1.723 174 M HN 0.816 nan 8.290 nan 0.000 0.449 175 G N 2.122 111.063 108.800 0.235 0.000 2.543 175 G HA2 0.436 4.396 3.960 -0.000 0.000 0.290 175 G HA3 0.436 4.396 3.960 -0.000 0.000 0.290 175 G C 0.650 175.663 174.900 0.188 0.000 1.310 175 G CA -0.744 44.538 45.100 0.304 0.000 1.025 175 G HN 0.813 nan 8.290 nan 0.000 0.502 176 L N 0.015 121.347 121.223 0.182 0.000 2.109 176 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 176 L C 3.268 180.214 176.870 0.127 0.000 1.086 176 L CA 1.316 56.255 54.840 0.166 0.000 0.760 176 L CB -0.385 41.823 42.059 0.248 0.000 0.910 176 L HN 0.600 nan 8.230 nan 0.000 0.437 177 A N -0.340 122.553 122.820 0.121 0.000 1.902 177 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 177 A C 2.505 180.133 177.584 0.074 0.000 1.181 177 A CA 1.959 54.048 52.037 0.087 0.000 0.623 177 A CB -0.575 18.469 19.000 0.074 0.000 0.818 177 A HN 0.375 nan 8.150 nan 0.000 0.443 178 S N 0.117 115.868 115.700 0.085 0.000 2.359 178 S HA -0.195 4.274 4.470 -0.000 0.000 0.223 178 S C 1.808 176.445 174.600 0.063 0.000 1.039 178 S CA 1.767 60.011 58.200 0.074 0.000 1.042 178 S CB -0.567 62.696 63.200 0.104 0.000 0.915 178 S HN 0.548 nan 8.310 nan 0.000 0.439 179 I N 1.200 121.813 120.570 0.070 0.000 2.286 179 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 179 I C 2.242 178.390 176.117 0.050 0.000 1.115 179 I CA 0.925 62.253 61.300 0.047 0.000 1.392 179 I CB -0.277 37.746 38.000 0.039 0.000 1.065 179 I HN 0.272 nan 8.210 nan 0.000 0.418 180 M N -0.247 119.401 119.600 0.079 0.000 2.460 180 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 180 M C 2.253 178.660 176.300 0.178 0.000 1.071 180 M CA 1.195 56.586 55.300 0.152 0.000 1.096 180 M CB -0.932 31.735 32.600 0.111 0.000 1.408 180 M HN 0.116 nan 8.290 nan 0.000 0.463 181 S N 0.663 116.420 115.700 0.095 0.000 2.515 181 S HA 0.125 4.595 4.470 -0.000 0.000 0.231 181 S C 1.034 175.687 174.600 0.089 0.000 0.987 181 S CA 0.157 58.395 58.200 0.063 0.000 0.936 181 S CB -0.336 62.879 63.200 0.025 0.000 0.766 181 S HN 0.529 nan 8.310 nan 0.000 0.528 182 A N 1.842 124.737 122.820 0.125 0.000 2.531 182 A HA 0.141 4.461 4.320 -0.000 0.000 0.236 182 A C 1.284 178.984 177.584 0.194 0.000 1.062 182 A CA -0.065 52.040 52.037 0.113 0.000 0.760 182 A CB 0.319 19.350 19.000 0.051 0.000 0.995 182 A HN 0.090 nan 8.150 nan 0.000 0.501 183 K N 0.512 120.979 120.400 0.112 0.000 2.148 183 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 183 K C 0.608 177.315 176.600 0.178 0.000 1.050 183 K CA 1.327 57.677 56.287 0.106 0.000 0.942 183 K CB -0.268 32.267 32.500 0.058 0.000 0.724 183 K HN 0.811 nan 8.250 nan 0.000 0.446 184 M N 0.204 119.880 119.600 0.126 0.000 2.378 184 M HA 0.373 4.853 4.480 -0.000 0.000 0.289 184 M C -1.810 174.462 176.300 -0.047 0.000 1.136 184 M CA -0.434 54.908 55.300 0.071 0.000 0.917 184 M CB 1.836 34.454 32.600 0.031 0.000 1.669 184 M HN -0.165 nan 8.290 nan 0.000 0.461 185 I N 4.722 125.195 120.570 -0.162 0.000 2.433 185 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 185 I C -1.394 174.644 176.117 -0.131 0.000 1.001 185 I CA -0.960 60.218 61.300 -0.204 0.000 1.119 185 I CB 2.068 39.832 38.000 -0.393 0.000 1.289 185 I HN 0.553 nan 8.210 nan 0.000 0.438 186 L N 7.796 128.964 121.223 -0.091 0.000 2.295 186 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 186 L C -1.106 175.712 176.870 -0.086 0.000 1.018 186 L CA -0.232 54.566 54.840 -0.069 0.000 0.841 186 L CB 1.195 43.234 42.059 -0.033 0.000 1.218 186 L HN 0.499 nan 8.230 nan 0.000 0.424 187 L N 5.623 126.782 121.223 -0.107 0.000 2.282 187 L HA 0.608 4.948 4.340 -0.000 0.000 0.288 187 L C -0.715 176.052 176.870 -0.172 0.000 1.033 187 L CA -0.130 54.630 54.840 -0.133 0.000 0.807 187 L CB 1.054 43.031 42.059 -0.137 0.000 1.209 187 L HN 0.664 nan 8.230 nan 0.000 0.423 188 M N 5.296 124.761 119.600 -0.225 0.000 2.294 188 M HA 0.708 5.188 4.480 -0.000 0.000 0.335 188 M C -0.629 175.292 176.300 -0.631 0.000 1.079 188 M CA -0.395 54.654 55.300 -0.418 0.000 0.982 188 M CB 2.068 34.509 32.600 -0.266 0.000 1.651 188 M HN 0.629 nan 8.290 nan 0.000 0.437 189 A N 3.320 125.573 122.820 -0.946 0.000 2.402 189 A HA 0.874 5.194 4.320 -0.000 0.000 0.291 189 A C -1.731 175.341 177.584 -0.853 0.000 1.051 189 A CA -0.525 51.081 52.037 -0.718 0.000 0.716 189 A CB 0.811 19.601 19.000 -0.350 0.000 1.223 189 A HN 0.670 nan 8.150 nan 0.000 0.425 190 F N 1.222 121.156 119.950 -0.028 0.000 2.540 190 F HA 0.812 5.339 4.527 -0.000 0.000 0.317 190 F C 0.730 176.521 175.800 -0.014 0.000 1.104 190 F CA -0.173 57.816 58.000 -0.019 0.000 0.913 190 F CB 2.257 41.247 39.000 -0.017 0.000 1.170 190 F HN 1.419 nan 8.300 nan 0.000 0.450 191 G N 1.976 110.880 108.800 0.174 0.000 2.675 191 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 191 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 191 G C 0.415 175.345 174.900 0.051 0.000 1.215 191 G CA -0.351 44.807 45.100 0.098 0.000 0.777 191 G HN 0.771 nan 8.290 nan 0.000 0.638 192 E N 0.690 120.914 120.200 0.040 0.000 2.130 192 E HA -0.225 4.124 4.350 -0.000 0.000 0.196 192 E C 2.328 178.938 176.600 0.018 0.000 0.998 192 E CA 2.045 58.460 56.400 0.025 0.000 0.806 192 E CB -0.066 29.648 29.700 0.024 0.000 0.738 192 E HN 0.773 nan 8.360 nan 0.000 0.459 193 E N 0.251 120.465 120.200 0.022 0.000 2.333 193 E HA -0.174 4.175 4.350 -0.000 0.000 0.198 193 E C 1.177 177.776 176.600 -0.001 0.000 1.007 193 E CA 0.810 57.220 56.400 0.016 0.000 0.845 193 E CB -0.082 29.634 29.700 0.027 0.000 0.766 193 E HN 0.085 nan 8.360 nan 0.000 0.507 194 K N 0.233 120.627 120.400 -0.010 0.000 2.367 194 K HA 0.303 4.623 4.320 -0.000 0.000 0.194 194 K C 1.779 178.355 176.600 -0.039 0.000 1.027 194 K CA 0.655 56.918 56.287 -0.041 0.000 1.075 194 K CB 0.431 32.889 32.500 -0.069 0.000 0.845 194 K HN 0.183 nan 8.250 nan 0.000 0.529 195 A N 1.614 124.422 122.820 -0.020 0.000 1.933 195 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 195 A C 2.193 179.766 177.584 -0.019 0.000 1.175 195 A CA 1.758 53.784 52.037 -0.018 0.000 0.628 195 A CB -0.274 18.722 19.000 -0.005 0.000 0.814 195 A HN 0.429 nan 8.150 nan 0.000 0.444 196 E N -0.212 119.979 120.200 -0.014 0.000 2.072 196 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 196 E C 2.128 178.718 176.600 -0.016 0.000 0.985 196 E CA 0.910 57.304 56.400 -0.010 0.000 0.801 196 E CB -0.244 29.454 29.700 -0.002 0.000 0.750 196 E HN 0.520 nan 8.360 nan 0.000 0.452 197 A N 0.598 123.401 122.820 -0.028 0.000 1.902 197 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 197 A C 2.403 179.961 177.584 -0.044 0.000 1.181 197 A CA 1.390 53.404 52.037 -0.039 0.000 0.623 197 A CB -0.704 18.256 19.000 -0.067 0.000 0.818 197 A HN 0.226 nan 8.150 nan 0.000 0.443 198 V N -0.121 119.761 119.914 -0.053 0.000 2.343 198 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 198 V C 3.050 179.121 176.094 -0.038 0.000 1.051 198 V CA 2.009 64.274 62.300 -0.057 0.000 1.036 198 V CB -1.179 30.604 31.823 -0.067 0.000 0.654 198 V HN 0.622 nan 8.190 nan 0.000 0.451 199 A N -0.177 122.626 122.820 -0.027 0.000 1.898 199 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 199 A C 2.411 179.988 177.584 -0.012 0.000 1.181 199 A CA 1.967 53.993 52.037 -0.018 0.000 0.620 199 A CB -0.729 18.265 19.000 -0.011 0.000 0.819 199 A HN 0.563 nan 8.150 nan 0.000 0.442 200 A N -0.491 122.323 122.820 -0.009 0.000 1.898 200 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 200 A C 2.268 179.851 177.584 -0.001 0.000 1.181 200 A CA 1.841 53.878 52.037 0.000 0.000 0.620 200 A CB -0.564 18.441 19.000 0.007 0.000 0.819 200 A HN 0.651 nan 8.150 nan 0.000 0.442 201 M N -0.299 119.294 119.600 -0.012 0.000 2.080 201 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 201 M C 1.763 178.049 176.300 -0.023 0.000 1.068 201 M CA 2.296 57.585 55.300 -0.019 0.000 1.109 201 M CB -0.154 32.423 32.600 -0.038 0.000 1.342 201 M HN 0.193 nan 8.290 nan 0.000 0.405 202 V N 0.142 120.042 119.914 -0.024 0.000 2.446 202 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 202 V C 1.985 178.069 176.094 -0.016 0.000 1.039 202 V CA 1.667 63.953 62.300 -0.024 0.000 1.045 202 V CB -0.410 31.397 31.823 -0.026 0.000 0.681 202 V HN 0.469 nan 8.190 nan 0.000 0.459 203 K N -0.190 120.204 120.400 -0.010 0.000 2.367 203 K HA 0.264 4.584 4.320 -0.000 0.000 0.195 203 K C 1.078 177.678 176.600 0.000 0.000 1.060 203 K CA 0.374 56.658 56.287 -0.005 0.000 1.022 203 K CB 0.716 33.213 32.500 -0.005 0.000 0.894 203 K HN 0.465 nan 8.250 nan 0.000 0.540 204 G N 2.858 111.660 108.800 0.004 0.000 2.557 204 G HA2 0.249 4.209 3.960 -0.000 0.000 0.292 204 G HA3 0.249 4.209 3.960 -0.000 0.000 0.292 204 G C -2.494 172.417 174.900 0.018 0.000 1.237 204 G CA -1.015 44.093 45.100 0.013 0.000 0.978 204 G HN -0.122 nan 8.290 nan 0.000 0.498 205 P HA 0.147 nan 4.420 nan 0.000 0.272 205 P C -0.308 177.026 177.300 0.057 0.000 1.230 205 P CA -0.294 62.828 63.100 0.037 0.000 0.788 205 P CB 1.038 32.763 31.700 0.041 0.000 0.949 206 V N 2.069 122.021 119.914 0.063 0.000 2.405 206 V HA 0.318 4.438 4.120 -0.000 0.000 0.264 206 V C 0.892 177.127 176.094 0.236 0.000 1.048 206 V CA 0.702 63.063 62.300 0.102 0.000 0.966 206 V CB 0.046 31.882 31.823 0.021 0.000 1.015 206 V HN 0.793 nan 8.190 nan 0.000 0.477 207 T N 2.617 117.377 114.554 0.344 0.000 2.982 207 T HA 0.340 4.690 4.350 -0.000 0.000 0.321 207 T C 0.569 175.391 174.700 0.204 0.000 1.229 207 T CA -0.552 61.692 62.100 0.240 0.000 1.044 207 T CB 1.828 70.758 68.868 0.104 0.000 1.184 207 T HN 0.627 nan 8.240 nan 0.000 0.477 208 E N 1.466 121.529 120.200 -0.229 0.000 2.333 208 E HA -0.063 4.287 4.350 -0.000 0.000 0.198 208 E C 1.635 178.174 176.600 -0.102 0.000 1.007 208 E CA 0.755 56.895 56.400 -0.433 0.000 0.845 208 E CB 0.161 29.536 29.700 -0.543 0.000 0.766 208 E HN 0.526 nan 8.360 nan 0.000 0.507 209 E N -0.095 120.089 120.200 -0.027 0.000 2.265 209 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 209 E C 0.168 176.800 176.600 0.053 0.000 0.996 209 E CA 0.692 57.099 56.400 0.013 0.000 0.832 209 E CB 0.250 29.960 29.700 0.016 0.000 0.756 209 E HN 0.220 nan 8.360 nan 0.000 0.491 210 I N 1.430 122.059 120.570 0.097 0.000 2.595 210 I HA 0.144 4.314 4.170 -0.000 0.000 0.275 210 I C -1.975 174.252 176.117 0.182 0.000 1.092 210 I CA -2.318 59.048 61.300 0.111 0.000 1.145 210 I CB 1.319 39.371 38.000 0.088 0.000 1.276 210 I HN -0.281 nan 8.210 nan 0.000 0.497 211 P HA -0.170 nan 4.420 nan 0.000 0.216 211 P C 1.628 179.050 177.300 0.204 0.000 1.153 211 P CA 1.604 64.859 63.100 0.258 0.000 0.858 211 P CB 0.491 32.306 31.700 0.192 0.000 0.789 212 A N -0.060 122.819 122.820 0.098 0.000 2.070 212 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 212 A C 2.275 179.857 177.584 -0.004 0.000 1.159 212 A CA 1.887 53.939 52.037 0.025 0.000 0.656 212 A CB -1.586 17.405 19.000 -0.016 0.000 0.800 212 A HN 0.350 nan 8.150 nan 0.000 0.453 213 S N -0.211 115.508 115.700 0.031 0.000 2.442 213 S HA -0.154 4.316 4.470 -0.000 0.000 0.236 213 S C 1.674 176.189 174.600 -0.143 0.000 1.007 213 S CA 1.219 59.410 58.200 -0.014 0.000 0.965 213 S CB -0.551 62.684 63.200 0.059 0.000 0.773 213 S HN 0.409 nan 8.310 nan 0.000 0.504 214 I N 1.820 122.219 120.570 -0.285 0.000 2.567 214 I HA 0.020 4.190 4.170 -0.000 0.000 0.257 214 I C 1.864 177.840 176.117 -0.234 0.000 1.184 214 I CA 0.700 61.681 61.300 -0.532 0.000 1.451 214 I CB -0.471 37.067 38.000 -0.770 0.000 1.089 214 I HN 0.337 nan 8.210 nan 0.000 0.441 215 L N -0.506 120.640 121.223 -0.129 0.000 2.362 215 L HA -0.187 4.152 4.340 -0.000 0.000 0.219 215 L C 2.264 179.111 176.870 -0.040 0.000 1.134 215 L CA 0.733 55.532 54.840 -0.067 0.000 0.807 215 L CB -0.691 41.319 42.059 -0.080 0.000 0.927 215 L HN 0.322 nan 8.230 nan 0.000 0.447 216 Q N -0.404 119.355 119.800 -0.067 0.000 2.291 216 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 216 Q C 1.957 177.933 176.000 -0.040 0.000 0.976 216 Q CA 1.882 57.656 55.803 -0.048 0.000 0.875 216 Q CB -0.094 28.612 28.738 -0.054 0.000 0.927 216 Q HN 0.621 nan 8.270 nan 0.000 0.450 217 T N -3.580 110.940 114.554 -0.057 0.000 3.069 217 T HA 0.016 4.366 4.350 -0.000 0.000 0.252 217 T C 0.399 175.079 174.700 -0.035 0.000 1.053 217 T CA -0.383 61.681 62.100 -0.060 0.000 0.964 217 T CB 0.137 68.940 68.868 -0.107 0.000 1.005 217 T HN 0.159 nan 8.240 nan 0.000 0.532 218 H N 2.980 122.001 119.070 -0.081 0.000 2.610 218 H HA 0.236 4.792 4.556 -0.000 0.000 0.336 218 H C -1.662 173.636 175.328 -0.049 0.000 1.087 218 H CA -1.634 54.376 56.048 -0.063 0.000 1.405 218 H CB 2.117 31.842 29.762 -0.061 0.000 1.460 218 H HN 0.039 nan 8.280 nan 0.000 0.538 219 P HA -0.001 nan 4.420 nan 0.000 0.233 219 P C -0.148 177.174 177.300 0.037 0.000 1.167 219 P CA 0.878 63.907 63.100 -0.120 0.000 0.770 219 P CB 0.656 32.237 31.700 -0.198 0.000 0.837 220 K N 0.224 120.794 120.400 0.284 0.000 2.896 220 K HA 0.334 4.654 4.320 -0.000 0.000 0.228 220 K C -1.733 174.965 176.600 0.164 0.000 1.151 220 K CA -0.280 56.125 56.287 0.197 0.000 1.035 220 K CB 1.185 33.760 32.500 0.124 0.000 1.263 220 K HN -0.299 nan 8.250 nan 0.000 0.574 221 V N 4.810 124.765 119.914 0.069 0.000 2.459 221 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 221 V C -0.199 175.871 176.094 -0.040 0.000 1.029 221 V CA -0.912 61.356 62.300 -0.052 0.000 0.874 221 V CB 1.602 33.379 31.823 -0.077 0.000 0.985 221 V HN 0.499 nan 8.190 nan 0.000 0.438 222 I N 5.625 126.160 120.570 -0.057 0.000 2.378 222 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 222 I C -0.414 175.666 176.117 -0.062 0.000 0.992 222 I CA -0.739 60.533 61.300 -0.047 0.000 1.154 222 I CB 1.491 39.469 38.000 -0.038 0.000 1.315 222 I HN 0.429 nan 8.210 nan 0.000 0.448 223 L N 8.269 129.457 121.223 -0.058 0.000 2.272 223 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 223 L C -0.603 176.228 176.870 -0.066 0.000 1.032 223 L CA 0.035 54.828 54.840 -0.077 0.000 0.810 223 L CB 0.804 42.818 42.059 -0.075 0.000 1.205 223 L HN 0.380 nan 8.230 nan 0.000 0.422 224 I N 6.658 127.175 120.570 -0.087 0.000 2.328 224 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 224 I C -0.706 175.332 176.117 -0.132 0.000 1.012 224 I CA -0.776 60.495 61.300 -0.050 0.000 1.195 224 I CB 1.458 39.468 38.000 0.016 0.000 1.350 224 I HN 0.468 nan 8.210 nan 0.000 0.464 225 V N 2.178 122.058 119.914 -0.056 0.000 2.709 225 V HA 0.557 4.677 4.120 -0.000 0.000 0.308 225 V C -0.589 175.550 176.094 0.075 0.000 1.062 225 V CA -0.918 61.333 62.300 -0.081 0.000 0.901 225 V CB 1.762 33.538 31.823 -0.079 0.000 1.003 225 V HN 0.692 nan 8.190 nan 0.000 0.425 226 D N 2.164 122.677 120.400 0.189 0.000 2.398 226 D HA 0.168 4.808 4.640 -0.000 0.000 0.247 226 D C 0.909 177.264 176.300 0.091 0.000 1.227 226 D CA -0.322 53.793 54.000 0.192 0.000 0.980 226 D CB 0.743 41.705 40.800 0.269 0.000 1.106 226 D HN 0.545 nan 8.370 nan 0.000 0.493 227 E N 0.134 120.375 120.200 0.069 0.000 2.118 227 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 227 E C 1.686 178.307 176.600 0.035 0.000 0.992 227 E CA 1.160 57.584 56.400 0.041 0.000 0.804 227 E CB -0.088 29.631 29.700 0.032 0.000 0.741 227 E HN 0.532 nan 8.360 nan 0.000 0.458 228 K N 0.325 120.752 120.400 0.046 0.000 2.057 228 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 228 K C 2.146 178.762 176.600 0.027 0.000 1.050 228 K CA 1.017 57.326 56.287 0.037 0.000 0.935 228 K CB -0.093 32.433 32.500 0.044 0.000 0.715 228 K HN 0.026 nan 8.250 nan 0.000 0.439 229 A N 1.019 123.858 122.820 0.032 0.000 2.014 229 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 229 A C 2.092 179.665 177.584 -0.018 0.000 1.163 229 A CA 1.533 53.568 52.037 -0.004 0.000 0.652 229 A CB -0.473 18.506 19.000 -0.035 0.000 0.808 229 A HN 0.390 nan 8.150 nan 0.000 0.449 230 G N -1.337 107.460 108.800 -0.005 0.000 3.141 230 G HA2 0.321 4.281 3.960 -0.000 0.000 0.218 230 G HA3 0.321 4.281 3.960 -0.000 0.000 0.218 230 G C 1.218 176.115 174.900 -0.004 0.000 1.170 230 G CA 0.756 45.850 45.100 -0.010 0.000 0.769 230 G HN 0.609 nan 8.290 nan 0.000 0.546 231 A N 0.527 123.347 122.820 0.000 0.000 2.019 231 A HA 0.191 4.511 4.320 -0.000 0.000 0.219 231 A C 2.354 179.938 177.584 -0.001 0.000 1.164 231 A CA 1.664 53.702 52.037 0.003 0.000 0.644 231 A CB -0.248 18.756 19.000 0.006 0.000 0.805 231 A HN 0.435 nan 8.150 nan 0.000 0.449 232 G N -0.726 108.071 108.800 -0.005 0.000 3.042 232 G HA2 0.423 4.383 3.960 -0.000 0.000 0.212 232 G HA3 0.423 4.383 3.960 -0.000 0.000 0.212 232 G C 0.499 175.395 174.900 -0.007 0.000 1.166 232 G CA 0.581 45.678 45.100 -0.005 0.000 0.767 232 G HN 0.704 nan 8.290 nan 0.000 0.546 233 I N 0.000 120.565 120.570 -0.009 0.000 2.984 233 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 233 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 233 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494