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 1vz4_1_D DATA FIRST_RESID 13 DATA SEQUENCE LELDVHPVAG RIGAEIRGVK LSPDLDAATV EAIQAALVRH KVIFFRGQTH DATA SEQUENCE LDDQSQEGFA KLLGEPVAHX XXPVVDGTRY LLQLDGXXXX RANSWHTDVT DATA SEQUENCE FVEAYPKASI LRSVVAPASG GDTVWANTAA AYQELPEPLR ELADKLWAVH DATA SEQUENCE SNEYDYAXXX XXXXXXXXXX XXXXXXXXXY ETEHPVVRVH PISGERALQL DATA SEQUENCE GHFVKRIKGY SLADSQHLFA VLQGHVTRLE NTVRWRWEAG DVAIWDNRAT DATA SEQUENCE QHYAVDDYGT QPRIVRRVTL AGEVPVGVDG QLSRTTRK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.876 176.870 0.010 0.000 1.165 13 L CA 0.000 54.847 54.840 0.011 0.000 0.813 13 L CB 0.000 42.070 42.059 0.018 0.000 0.961 14 E N 5.296 125.499 120.200 0.006 0.000 2.001 14 E HA 0.581 4.931 4.350 0.001 0.000 0.279 14 E C -0.428 176.173 176.600 0.001 0.000 1.045 14 E CA -0.339 56.060 56.400 -0.001 0.000 0.833 14 E CB 0.467 30.163 29.700 -0.007 0.000 1.077 14 E HN 0.721 nan 8.360 nan 0.000 0.397 15 L N 1.248 122.473 121.223 0.003 0.000 2.476 15 L HA 0.258 4.599 4.340 0.001 0.000 0.255 15 L C 0.610 177.465 176.870 -0.024 0.000 1.218 15 L CA -0.596 54.248 54.840 0.007 0.000 0.819 15 L CB 0.909 42.979 42.059 0.018 0.000 1.119 15 L HN 0.582 nan 8.230 nan 0.000 0.485 16 D N 1.000 121.392 120.400 -0.013 0.000 2.441 16 D HA 0.285 4.925 4.640 0.001 0.000 0.221 16 D C -1.050 175.187 176.300 -0.104 0.000 1.156 16 D CA -0.146 53.834 54.000 -0.032 0.000 0.896 16 D CB 0.634 41.476 40.800 0.069 0.000 1.028 16 D HN 0.053 nan 8.370 nan 0.000 0.509 17 V N 5.691 125.430 119.914 -0.291 0.000 2.334 17 V HA 0.249 4.369 4.120 0.001 0.000 0.281 17 V C -0.145 175.615 176.094 -0.558 0.000 1.016 17 V CA -0.808 61.310 62.300 -0.304 0.000 0.832 17 V CB 1.276 32.981 31.823 -0.196 0.000 0.999 17 V HN 0.517 nan 8.190 nan 0.000 0.439 18 H N 4.755 123.759 119.070 -0.109 0.000 2.661 18 H HA 0.316 4.873 4.556 0.001 0.000 0.290 18 H C -2.566 172.700 175.328 -0.104 0.000 1.082 18 H CA -2.173 53.828 56.048 -0.080 0.000 1.234 18 H CB 1.580 31.318 29.762 -0.040 0.000 1.387 18 H HN 0.403 nan 8.280 nan 0.000 0.476 19 P HA -0.109 nan 4.420 nan 0.000 0.264 19 P C 1.008 178.328 177.300 0.033 0.000 1.183 19 P CA 0.194 63.251 63.100 -0.072 0.000 0.763 19 P CB 1.295 32.986 31.700 -0.016 0.000 0.807 20 V N 2.462 122.419 119.914 0.071 0.000 2.436 20 V HA 0.129 4.249 4.120 0.001 0.000 0.240 20 V C 0.994 177.142 176.094 0.089 0.000 1.040 20 V CA 1.917 64.284 62.300 0.111 0.000 1.052 20 V CB -0.652 31.289 31.823 0.198 0.000 0.707 20 V HN 0.628 nan 8.190 nan 0.000 0.469 21 A N -0.651 122.233 122.820 0.106 0.000 2.435 21 A HA 0.680 5.001 4.320 0.001 0.000 0.296 21 A C 1.257 178.892 177.584 0.085 0.000 1.147 21 A CA 0.195 52.288 52.037 0.094 0.000 0.775 21 A CB 1.045 20.115 19.000 0.117 0.000 1.340 21 A HN 0.289 nan 8.150 nan 0.000 0.427 22 G N -0.673 108.169 108.800 0.069 0.000 2.450 22 G HA2 -0.106 3.855 3.960 0.001 0.000 0.220 22 G HA3 -0.106 3.855 3.960 0.001 0.000 0.220 22 G C 1.151 176.093 174.900 0.070 0.000 1.130 22 G CA 1.146 46.282 45.100 0.060 0.000 0.760 22 G HN 0.666 nan 8.290 nan 0.000 0.557 23 R N -1.482 119.067 120.500 0.081 0.000 2.531 23 R HA 0.520 4.860 4.340 0.001 0.000 0.316 23 R C -0.316 176.042 176.300 0.098 0.000 0.955 23 R CA -0.149 55.996 56.100 0.076 0.000 1.120 23 R CB 0.887 31.223 30.300 0.059 0.000 1.361 23 R HN 0.365 nan 8.270 nan 0.000 0.534 24 I N -1.051 119.596 120.570 0.129 0.000 2.828 24 I HA 0.529 4.699 4.170 0.001 0.000 0.295 24 I C -1.782 174.428 176.117 0.155 0.000 1.459 24 I CA -0.226 61.162 61.300 0.146 0.000 1.015 24 I CB 2.235 40.330 38.000 0.157 0.000 1.345 24 I HN 0.197 nan 8.210 nan 0.000 0.449 25 G N 4.657 113.525 108.800 0.114 0.000 3.067 25 G HA2 0.525 4.485 3.960 0.001 0.000 0.686 25 G HA3 0.525 4.485 3.960 0.001 0.000 0.686 25 G C -1.244 173.632 174.900 -0.040 0.000 1.119 25 G CA -0.267 44.872 45.100 0.066 0.000 0.790 25 G HN 1.595 nan 8.290 nan 0.000 0.605 26 A N 1.811 124.511 122.820 -0.200 0.000 2.459 26 A HA 0.818 5.138 4.320 0.001 0.000 0.296 26 A C -0.185 177.301 177.584 -0.164 0.000 1.039 26 A CA -0.015 51.839 52.037 -0.305 0.000 0.698 26 A CB 1.674 20.212 19.000 -0.770 0.000 1.261 26 A HN 1.125 nan 8.150 nan 0.000 0.405 27 E N 2.369 122.563 120.200 -0.009 0.000 2.313 27 E HA 0.415 4.766 4.350 0.001 0.000 0.276 27 E C -0.799 175.687 176.600 -0.190 0.000 1.031 27 E CA -0.324 56.051 56.400 -0.041 0.000 0.857 27 E CB 0.542 30.319 29.700 0.129 0.000 1.040 27 E HN 0.536 nan 8.360 nan 0.000 0.408 28 I N 5.740 126.064 120.570 -0.411 0.000 2.362 28 I HA 0.290 4.460 4.170 0.001 0.000 0.289 28 I C 0.392 176.418 176.117 -0.152 0.000 0.994 28 I CA -0.540 60.546 61.300 -0.357 0.000 1.158 28 I CB 1.089 38.686 38.000 -0.672 0.000 1.315 28 I HN 0.537 nan 8.210 nan 0.000 0.451 29 R N 3.278 123.788 120.500 0.017 0.000 2.705 29 R HA 0.681 5.021 4.340 0.001 0.000 0.246 29 R C 0.763 177.115 176.300 0.086 0.000 1.142 29 R CA -0.541 55.601 56.100 0.071 0.000 1.114 29 R CB 0.314 30.663 30.300 0.081 0.000 1.256 29 R HN 0.725 nan 8.270 nan 0.000 0.536 30 G N -0.488 108.363 108.800 0.085 0.000 2.225 30 G HA2 -0.237 3.723 3.960 0.001 0.000 0.267 30 G HA3 -0.237 3.723 3.960 0.001 0.000 0.267 30 G C -0.395 174.554 174.900 0.082 0.000 1.024 30 G CA 0.459 45.602 45.100 0.071 0.000 0.784 30 G HN 0.323 nan 8.290 nan 0.000 0.507 31 V N 0.237 120.227 119.914 0.127 0.000 2.638 31 V HA 0.600 4.720 4.120 0.001 0.000 0.306 31 V C 0.115 176.262 176.094 0.088 0.000 1.052 31 V CA -1.143 61.233 62.300 0.126 0.000 0.885 31 V CB 2.127 34.090 31.823 0.233 0.000 0.999 31 V HN 0.275 nan 8.190 nan 0.000 0.424 32 K N 5.811 126.209 120.400 -0.004 0.000 2.404 32 K HA 0.498 4.818 4.320 0.001 0.000 0.257 32 K C -0.904 175.644 176.600 -0.086 0.000 1.026 32 K CA -0.524 55.724 56.287 -0.065 0.000 0.951 32 K CB 0.910 33.305 32.500 -0.175 0.000 1.203 32 K HN 0.655 nan 8.250 nan 0.000 0.446 33 L N 3.331 124.464 121.223 -0.151 0.000 2.462 33 L HA 0.101 4.442 4.340 0.001 0.000 0.272 33 L C 0.599 177.396 176.870 -0.122 0.000 1.166 33 L CA 0.125 54.712 54.840 -0.421 0.000 0.880 33 L CB 0.715 42.160 42.059 -1.023 0.000 1.142 33 L HN 0.724 nan 8.230 nan 0.000 0.473 34 S N 2.979 118.652 115.700 -0.045 0.000 2.638 34 S HA 0.548 5.018 4.470 0.001 0.000 0.274 34 S C -2.526 172.198 174.600 0.206 0.000 1.157 34 S CA -1.172 57.088 58.200 0.100 0.000 0.826 34 S CB 2.126 65.370 63.200 0.074 0.000 1.139 34 S HN 0.298 nan 8.310 nan 0.000 0.474 35 P HA 0.215 nan 4.420 nan 0.000 0.242 35 P C -0.499 176.855 177.300 0.090 0.000 1.197 35 P CA 0.690 63.868 63.100 0.130 0.000 0.765 35 P CB -0.118 31.634 31.700 0.087 0.000 0.936 36 D N -0.472 119.980 120.400 0.087 0.000 2.891 36 D HA 0.199 4.839 4.640 0.001 0.000 0.312 36 D C 0.059 176.392 176.300 0.055 0.000 1.354 36 D CA -0.046 53.987 54.000 0.055 0.000 0.838 36 D CB 0.640 41.463 40.800 0.039 0.000 1.117 36 D HN 0.181 nan 8.370 nan 0.000 0.473 37 L N 0.958 122.228 121.223 0.077 0.000 2.360 37 L HA 0.263 4.603 4.340 0.001 0.000 0.271 37 L C 0.447 177.346 176.870 0.048 0.000 1.057 37 L CA -0.999 53.882 54.840 0.068 0.000 0.803 37 L CB 1.054 43.174 42.059 0.102 0.000 1.207 37 L HN -0.047 nan 8.230 nan 0.000 0.445 38 D N 0.772 121.194 120.400 0.038 0.000 2.329 38 D HA 0.261 4.902 4.640 0.001 0.000 0.246 38 D C 0.946 177.260 176.300 0.024 0.000 1.111 38 D CA -0.240 53.775 54.000 0.025 0.000 0.941 38 D CB 1.110 41.922 40.800 0.020 0.000 1.169 38 D HN 0.563 nan 8.370 nan 0.000 0.441 39 A N 1.436 124.264 122.820 0.012 0.000 2.054 39 A HA -0.180 4.140 4.320 0.001 0.000 0.223 39 A C 2.082 179.673 177.584 0.013 0.000 1.169 39 A CA 2.541 54.581 52.037 0.007 0.000 0.655 39 A CB -1.197 17.802 19.000 -0.001 0.000 0.812 39 A HN 0.727 nan 8.150 nan 0.000 0.462 40 A N -1.762 121.069 122.820 0.019 0.000 1.855 40 A HA 0.031 4.352 4.320 0.001 0.000 0.213 40 A C 2.304 179.907 177.584 0.031 0.000 1.195 40 A CA 2.005 54.054 52.037 0.020 0.000 0.610 40 A CB -1.119 17.892 19.000 0.018 0.000 0.837 40 A HN 0.404 nan 8.150 nan 0.000 0.444 41 T N 0.027 114.606 114.554 0.042 0.000 2.708 41 T HA -0.127 4.224 4.350 0.001 0.000 0.266 41 T C 1.921 176.668 174.700 0.079 0.000 1.037 41 T CA 1.690 63.828 62.100 0.064 0.000 1.146 41 T CB -0.459 68.450 68.868 0.067 0.000 0.865 41 T HN 0.134 nan 8.240 nan 0.000 0.435 42 V N 1.849 121.802 119.914 0.065 0.000 2.287 42 V HA -0.210 3.911 4.120 0.001 0.000 0.248 42 V C 2.607 178.723 176.094 0.037 0.000 1.053 42 V CA 2.109 64.441 62.300 0.053 0.000 1.027 42 V CB -0.668 31.163 31.823 0.013 0.000 0.646 42 V HN 0.599 nan 8.190 nan 0.000 0.447 43 E N 0.800 121.014 120.200 0.023 0.000 2.085 43 E HA -0.259 4.091 4.350 0.001 0.000 0.194 43 E C 2.201 178.816 176.600 0.026 0.000 0.994 43 E CA 1.709 58.119 56.400 0.015 0.000 0.801 43 E CB -0.225 29.480 29.700 0.008 0.000 0.743 43 E HN 0.530 nan 8.360 nan 0.000 0.453 44 A N 1.326 124.168 122.820 0.037 0.000 1.933 44 A HA -0.138 4.182 4.320 0.001 0.000 0.218 44 A C 2.262 179.883 177.584 0.061 0.000 1.175 44 A CA 1.342 53.404 52.037 0.042 0.000 0.628 44 A CB -0.601 18.425 19.000 0.045 0.000 0.814 44 A HN 0.368 nan 8.150 nan 0.000 0.444 45 I N -0.540 120.087 120.570 0.095 0.000 2.315 45 I HA -0.250 3.921 4.170 0.001 0.000 0.248 45 I C 2.658 178.830 176.117 0.091 0.000 1.117 45 I CA 1.000 62.385 61.300 0.141 0.000 1.404 45 I CB -0.241 37.895 38.000 0.226 0.000 1.071 45 I HN 0.361 nan 8.210 nan 0.000 0.419 46 Q N 0.497 120.329 119.800 0.053 0.000 2.084 46 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 46 Q C 2.460 178.470 176.000 0.017 0.000 0.978 46 Q CA 1.835 57.653 55.803 0.025 0.000 0.844 46 Q CB -0.430 28.311 28.738 0.006 0.000 0.898 46 Q HN 0.563 nan 8.270 nan 0.000 0.426 47 A N 1.190 124.018 122.820 0.014 0.000 1.873 47 A HA -0.060 4.260 4.320 0.001 0.000 0.215 47 A C 2.373 179.953 177.584 -0.007 0.000 1.186 47 A CA 1.859 53.893 52.037 -0.006 0.000 0.616 47 A CB -0.720 18.276 19.000 -0.006 0.000 0.823 47 A HN 0.363 nan 8.150 nan 0.000 0.442 48 A N -0.482 122.359 122.820 0.035 0.000 1.908 48 A HA -0.095 4.226 4.320 0.001 0.000 0.218 48 A C 2.130 179.754 177.584 0.067 0.000 1.181 48 A CA 1.834 53.928 52.037 0.095 0.000 0.627 48 A CB -0.690 18.359 19.000 0.081 0.000 0.818 48 A HN 0.606 nan 8.150 nan 0.000 0.445 49 L N -0.114 121.127 121.223 0.030 0.000 1.989 49 L HA -0.149 4.191 4.340 0.001 0.000 0.211 49 L C 2.480 179.347 176.870 -0.005 0.000 1.071 49 L CA 2.062 56.910 54.840 0.012 0.000 0.749 49 L CB -0.578 41.495 42.059 0.024 0.000 0.890 49 L HN 0.178 nan 8.230 nan 0.000 0.431 50 V N -0.289 119.606 119.914 -0.032 0.000 2.427 50 V HA -0.246 3.875 4.120 0.001 0.000 0.248 50 V C 2.782 178.786 176.094 -0.150 0.000 1.051 50 V CA 1.969 64.211 62.300 -0.098 0.000 1.048 50 V CB -0.712 31.043 31.823 -0.114 0.000 0.666 50 V HN 0.478 nan 8.190 nan 0.000 0.456 51 R N -1.067 119.329 120.500 -0.174 0.000 2.073 51 R HA -0.098 4.243 4.340 0.001 0.000 0.229 51 R C 2.163 178.239 176.300 -0.374 0.000 1.120 51 R CA 1.352 57.263 56.100 -0.315 0.000 0.967 51 R CB -0.100 29.931 30.300 -0.448 0.000 0.862 51 R HN 0.575 nan 8.270 nan 0.000 0.436 52 H N -0.743 118.285 119.070 -0.070 0.000 2.648 52 H HA 0.180 4.736 4.556 0.001 0.000 0.265 52 H C 0.736 176.018 175.328 -0.076 0.000 0.961 52 H CA 0.485 56.489 56.048 -0.074 0.000 1.185 52 H CB 0.962 30.659 29.762 -0.109 0.000 1.449 52 H HN 0.053 nan 8.280 nan 0.000 0.523 53 K N -0.687 119.732 120.400 0.033 0.000 3.300 53 K HA -0.157 4.163 4.320 0.001 0.000 0.378 53 K C -0.073 176.523 176.600 -0.006 0.000 0.579 53 K CA 1.170 57.485 56.287 0.046 0.000 1.666 53 K CB -0.835 31.718 32.500 0.088 0.000 1.092 53 K HN 0.149 nan 8.250 nan 0.000 0.451 54 V N 1.431 121.235 119.914 -0.184 0.000 2.808 54 V HA 0.713 4.834 4.120 0.001 0.000 0.308 54 V C -1.457 174.145 176.094 -0.819 0.000 1.099 54 V CA -0.485 61.493 62.300 -0.537 0.000 0.920 54 V CB 1.602 32.800 31.823 -1.041 0.000 1.014 54 V HN 0.276 nan 8.190 nan 0.000 0.425 55 I N 2.701 122.746 120.570 -0.875 0.000 2.689 55 I HA 0.720 4.890 4.170 0.001 0.000 0.299 55 I C -1.674 173.744 176.117 -1.166 0.000 1.059 55 I CA -0.690 60.052 61.300 -0.930 0.000 1.055 55 I CB 2.331 40.041 38.000 -0.483 0.000 1.243 55 I HN 0.486 nan 8.210 nan 0.000 0.425 56 F N 4.003 123.530 119.950 -0.706 0.000 2.482 56 F HA 0.619 5.147 4.527 0.001 0.000 0.331 56 F C -0.847 174.501 175.800 -0.754 0.000 1.115 56 F CA -0.698 56.821 58.000 -0.802 0.000 0.955 56 F CB 1.777 39.931 39.000 -1.411 0.000 1.136 56 F HN 0.240 nan 8.300 nan 0.000 0.452 57 F N 2.734 122.631 119.950 -0.087 0.000 2.445 57 F HA 0.539 5.067 4.527 0.001 0.000 0.348 57 F C 0.396 176.230 175.800 0.057 0.000 1.125 57 F CA -1.021 56.972 58.000 -0.011 0.000 0.983 57 F CB 1.094 40.067 39.000 -0.045 0.000 1.198 57 F HN 0.313 nan 8.300 nan 0.000 0.436 58 R N 0.783 121.436 120.500 0.254 0.000 2.649 58 R HA 0.483 4.824 4.340 0.001 0.000 0.270 58 R C 0.891 177.315 176.300 0.207 0.000 1.105 58 R CA -0.112 56.139 56.100 0.253 0.000 1.193 58 R CB 0.311 30.751 30.300 0.233 0.000 1.120 58 R HN 0.899 nan 8.270 nan 0.000 0.561 59 G N 1.428 110.336 108.800 0.181 0.000 2.356 59 G HA2 -0.246 3.714 3.960 0.001 0.000 0.296 59 G HA3 -0.246 3.714 3.960 0.001 0.000 0.296 59 G C 0.028 175.030 174.900 0.170 0.000 1.022 59 G CA 0.164 45.353 45.100 0.149 0.000 0.961 59 G HN 0.447 nan 8.290 nan 0.000 0.510 60 Q N 0.257 120.150 119.800 0.155 0.000 2.823 60 Q HA 0.165 4.505 4.340 0.001 0.000 0.370 60 Q C 1.902 177.900 176.000 -0.004 0.000 1.110 60 Q CA 0.653 56.524 55.803 0.114 0.000 0.990 60 Q CB -0.142 28.570 28.738 -0.043 0.000 1.383 60 Q HN 0.758 nan 8.270 nan 0.000 0.430 61 T N -3.084 111.546 114.554 0.126 0.000 3.035 61 T HA -0.135 4.215 4.350 0.001 0.000 0.268 61 T C 1.470 176.195 174.700 0.041 0.000 1.109 61 T CA 1.127 63.267 62.100 0.067 0.000 1.119 61 T CB -0.262 68.662 68.868 0.093 0.000 0.900 61 T HN 0.518 nan 8.240 nan 0.000 0.503 62 H N 0.093 119.168 119.070 0.009 0.000 2.524 62 H HA 0.187 4.743 4.556 0.001 0.000 0.282 62 H C 0.811 176.137 175.328 -0.003 0.000 1.016 62 H CA -0.275 55.774 56.048 0.002 0.000 1.270 62 H CB -0.724 29.034 29.762 -0.006 0.000 1.394 62 H HN 0.265 nan 8.280 nan 0.000 0.568 63 L N 3.601 124.384 121.223 -0.735 0.000 2.461 63 L HA 0.120 4.460 4.340 0.001 0.000 0.272 63 L C 0.115 176.878 176.870 -0.178 0.000 1.197 63 L CA 0.380 54.942 54.840 -0.464 0.000 0.836 63 L CB 0.893 42.713 42.059 -0.399 0.000 1.105 63 L HN 0.551 nan 8.230 nan 0.000 0.477 64 D N -0.007 120.337 120.400 -0.094 0.000 2.798 64 D HA 0.225 4.865 4.640 0.001 0.000 0.308 64 D C 0.331 176.623 176.300 -0.013 0.000 1.187 64 D CA -0.471 53.506 54.000 -0.038 0.000 1.033 64 D CB 0.216 41.007 40.800 -0.015 0.000 1.445 64 D HN 0.322 nan 8.370 nan 0.000 0.550 65 D N -0.704 119.698 120.400 0.002 0.000 2.133 65 D HA -0.175 4.466 4.640 0.001 0.000 0.192 65 D C 1.688 178.007 176.300 0.031 0.000 1.001 65 D CA 1.887 55.898 54.000 0.017 0.000 0.844 65 D CB -0.024 40.786 40.800 0.016 0.000 0.944 65 D HN 0.343 nan 8.370 nan 0.000 0.447 66 Q N -0.123 119.694 119.800 0.027 0.000 2.137 66 Q HA 0.008 4.348 4.340 0.001 0.000 0.198 66 Q C 2.284 178.315 176.000 0.051 0.000 0.960 66 Q CA 1.183 57.009 55.803 0.038 0.000 0.847 66 Q CB -0.224 28.531 28.738 0.030 0.000 0.915 66 Q HN 0.300 nan 8.270 nan 0.000 0.448 67 S N 0.092 115.816 115.700 0.040 0.000 2.402 67 S HA -0.210 4.260 4.470 0.001 0.000 0.229 67 S C 1.907 176.559 174.600 0.087 0.000 1.021 67 S CA 1.016 59.250 58.200 0.056 0.000 0.974 67 S CB -0.256 62.966 63.200 0.037 0.000 0.800 67 S HN 0.364 nan 8.310 nan 0.000 0.484 68 Q N 1.305 121.142 119.800 0.061 0.000 2.050 68 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 68 Q C 2.236 178.319 176.000 0.137 0.000 0.980 68 Q CA 1.621 57.486 55.803 0.103 0.000 0.840 68 Q CB -0.208 28.565 28.738 0.058 0.000 0.898 68 Q HN 0.727 nan 8.270 nan 0.000 0.424 69 E N -1.079 119.182 120.200 0.103 0.000 2.085 69 E HA -0.169 4.181 4.350 0.001 0.000 0.194 69 E C 1.751 178.396 176.600 0.076 0.000 0.994 69 E CA 1.264 57.729 56.400 0.109 0.000 0.801 69 E CB -0.261 29.523 29.700 0.140 0.000 0.743 69 E HN 0.539 nan 8.360 nan 0.000 0.453 70 G N -0.157 108.694 108.800 0.086 0.000 2.421 70 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 70 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 70 G C 1.294 176.224 174.900 0.050 0.000 1.143 70 G CA 0.437 45.575 45.100 0.064 0.000 0.784 70 G HN 0.349 nan 8.290 nan 0.000 0.541 71 F N 2.504 122.435 119.950 -0.031 0.000 2.206 71 F HA 0.226 4.753 4.527 0.001 0.000 0.298 71 F C 2.608 178.363 175.800 -0.075 0.000 1.090 71 F CA 0.926 58.891 58.000 -0.057 0.000 1.323 71 F CB -0.308 38.644 39.000 -0.080 0.000 1.028 71 F HN 0.202 nan 8.300 nan 0.000 0.492 72 A N 0.773 123.363 122.820 -0.383 0.000 1.908 72 A HA -0.237 4.083 4.320 0.001 0.000 0.218 72 A C 2.237 179.560 177.584 -0.435 0.000 1.181 72 A CA 1.996 53.754 52.037 -0.464 0.000 0.627 72 A CB -0.796 18.080 19.000 -0.208 0.000 0.818 72 A HN 0.474 nan 8.150 nan 0.000 0.445 73 K N -0.230 120.001 120.400 -0.281 0.000 2.280 73 K HA 0.021 4.341 4.320 0.001 0.000 0.202 73 K C 1.370 177.834 176.600 -0.227 0.000 1.047 73 K CA 0.864 57.021 56.287 -0.216 0.000 0.942 73 K CB -0.322 32.108 32.500 -0.116 0.000 0.739 73 K HN 0.489 nan 8.250 nan 0.000 0.457 74 L N 0.636 121.681 121.223 -0.297 0.000 2.622 74 L HA -0.072 4.268 4.340 0.001 0.000 0.233 74 L C 1.345 178.052 176.870 -0.272 0.000 1.156 74 L CA 0.710 55.397 54.840 -0.255 0.000 0.866 74 L CB -0.138 41.768 42.059 -0.255 0.000 0.980 74 L HN 0.217 nan 8.230 nan 0.000 0.448 75 L N -1.903 119.124 121.223 -0.326 0.000 2.920 75 L HA 0.465 4.806 4.340 0.001 0.000 0.257 75 L C 0.801 177.551 176.870 -0.200 0.000 1.150 75 L CA 0.030 54.716 54.840 -0.258 0.000 0.959 75 L CB 0.674 42.550 42.059 -0.305 0.000 1.321 75 L HN 0.201 nan 8.230 nan 0.000 0.555 76 G N -0.179 108.496 108.800 -0.207 0.000 2.333 76 G HA2 0.344 4.304 3.960 0.001 0.000 0.288 76 G HA3 0.344 4.304 3.960 0.001 0.000 0.288 76 G C -1.572 173.211 174.900 -0.194 0.000 1.286 76 G CA -0.114 44.883 45.100 -0.171 0.000 0.865 76 G HN -0.137 nan 8.290 nan 0.000 0.506 77 E N 1.393 121.485 120.200 -0.180 0.000 2.044 77 E HA 0.666 5.016 4.350 0.001 0.000 0.282 77 E C -2.240 174.182 176.600 -0.298 0.000 1.031 77 E CA -1.664 54.615 56.400 -0.202 0.000 0.824 77 E CB 0.335 29.956 29.700 -0.132 0.000 1.076 77 E HN 0.501 nan 8.360 nan 0.000 0.395 78 P HA 0.196 nan 4.420 nan 0.000 0.267 78 P C -0.245 176.662 177.300 -0.655 0.000 1.200 78 P CA -0.042 62.648 63.100 -0.683 0.000 0.772 78 P CB 1.359 32.367 31.700 -1.152 0.000 0.855 79 V N 1.031 120.747 119.914 -0.330 0.000 3.049 79 V HA 0.630 4.750 4.120 0.001 0.000 0.309 79 V C 0.486 176.645 176.094 0.107 0.000 1.148 79 V CA -0.196 62.075 62.300 -0.049 0.000 0.990 79 V CB 1.773 33.572 31.823 -0.041 0.000 1.039 79 V HN 0.679 nan 8.190 nan 0.000 0.430 80 A N 4.119 127.071 122.820 0.220 0.000 2.260 80 A HA 0.387 4.708 4.320 0.001 0.000 0.208 80 A C 0.634 178.341 177.584 0.205 0.000 1.588 80 A CA 1.221 53.389 52.037 0.217 0.000 0.600 80 A CB -0.496 18.627 19.000 0.206 0.000 1.142 80 A HN 1.103 nan 8.150 nan 0.000 0.494 86 V N -0.063 119.860 119.914 0.015 0.000 3.134 86 V HA 0.710 4.830 4.120 0.001 0.000 0.313 86 V C 0.302 176.402 176.094 0.009 0.000 1.069 86 V CA -0.684 61.627 62.300 0.019 0.000 1.048 86 V CB 1.542 33.377 31.823 0.020 0.000 1.119 86 V HN 0.313 nan 8.190 nan 0.000 0.461 87 V N 2.487 122.410 119.914 0.015 0.000 2.740 87 V HA 0.117 4.238 4.120 0.001 0.000 0.303 87 V C 0.432 176.526 176.094 -0.000 0.000 1.054 87 V CA -0.057 62.249 62.300 0.010 0.000 1.106 87 V CB 0.282 32.115 31.823 0.017 0.000 0.957 87 V HN 1.041 nan 8.190 nan 0.000 0.486 88 D N 3.513 123.912 120.400 -0.002 0.000 2.423 88 D HA 0.263 4.903 4.640 0.001 0.000 0.238 88 D C 1.212 177.507 176.300 -0.007 0.000 1.142 88 D CA 1.160 55.156 54.000 -0.007 0.000 0.884 88 D CB 0.944 41.742 40.800 -0.004 0.000 1.199 88 D HN 0.947 nan 8.370 nan 0.000 0.438 89 G N 1.182 109.974 108.800 -0.014 0.000 2.205 89 G HA2 -0.259 3.702 3.960 0.001 0.000 0.261 89 G HA3 -0.259 3.702 3.960 0.001 0.000 0.261 89 G C 0.544 175.430 174.900 -0.022 0.000 0.980 89 G CA 0.805 45.897 45.100 -0.014 0.000 0.632 89 G HN 0.884 nan 8.290 nan 0.000 0.533 90 T N -3.328 111.208 114.554 -0.031 0.000 2.924 90 T HA 0.764 5.114 4.350 0.001 0.000 0.291 90 T C 0.756 175.381 174.700 -0.126 0.000 1.045 90 T CA -0.197 61.875 62.100 -0.046 0.000 1.015 90 T CB 2.463 71.331 68.868 -0.000 0.000 1.103 90 T HN 0.071 nan 8.240 nan 0.000 0.496 91 R N -0.216 120.130 120.500 -0.256 0.000 2.140 91 R HA 0.307 4.647 4.340 0.001 0.000 0.213 91 R C 0.492 176.442 176.300 -0.584 0.000 1.059 91 R CA 1.067 56.815 56.100 -0.587 0.000 1.000 91 R CB -0.034 29.638 30.300 -1.047 0.000 0.910 91 R HN 0.810 nan 8.270 nan 0.000 0.455 92 Y N -2.324 117.985 120.300 0.015 0.000 2.590 92 Y HA 0.308 4.858 4.550 0.001 0.000 0.263 92 Y C -0.536 175.381 175.900 0.028 0.000 1.069 92 Y CA -1.057 57.055 58.100 0.021 0.000 1.242 92 Y CB 0.417 38.882 38.460 0.009 0.000 1.357 92 Y HN -0.151 nan 8.280 nan 0.000 0.556 93 L N 2.505 123.820 121.223 0.154 0.000 2.369 93 L HA 0.287 4.628 4.340 0.001 0.000 0.279 93 L C -0.439 176.481 176.870 0.084 0.000 1.108 93 L CA -0.531 54.375 54.840 0.110 0.000 0.852 93 L CB 0.359 42.465 42.059 0.077 0.000 1.169 93 L HN 0.200 nan 8.230 nan 0.000 0.452 94 L N 4.995 126.273 121.223 0.093 0.000 2.282 94 L HA 0.436 4.777 4.340 0.001 0.000 0.288 94 L C -0.216 176.694 176.870 0.067 0.000 1.033 94 L CA -0.005 54.880 54.840 0.075 0.000 0.807 94 L CB 1.278 43.397 42.059 0.099 0.000 1.209 94 L HN 0.751 nan 8.230 nan 0.000 0.423 95 Q N 4.636 124.463 119.800 0.045 0.000 2.274 95 Q HA 0.513 4.853 4.340 0.001 0.000 0.256 95 Q C -1.637 174.392 176.000 0.049 0.000 0.927 95 Q CA -0.381 55.444 55.803 0.037 0.000 0.939 95 Q CB 0.954 29.705 28.738 0.022 0.000 1.201 95 Q HN 0.808 nan 8.270 nan 0.000 0.426 96 L N 5.750 127.004 121.223 0.052 0.000 2.294 96 L HA 0.450 4.790 4.340 0.001 0.000 0.283 96 L C -0.139 176.751 176.870 0.033 0.000 1.015 96 L CA -0.393 54.487 54.840 0.066 0.000 0.831 96 L CB 0.820 42.941 42.059 0.104 0.000 1.217 96 L HN 0.855 nan 8.230 nan 0.000 0.420 97 D N 1.991 122.416 120.400 0.042 0.000 4.137 97 D HA 0.264 4.904 4.640 0.001 0.000 0.235 97 D C 0.568 176.907 176.300 0.064 0.000 1.592 97 D CA 0.169 54.196 54.000 0.045 0.000 1.092 97 D CB 0.011 40.827 40.800 0.027 0.000 1.405 97 D HN 0.469 nan 8.370 nan 0.000 0.611 104 A N 2.404 125.035 122.820 -0.314 0.000 2.478 104 A HA -0.027 4.293 4.320 0.001 0.000 0.239 104 A C 0.531 177.780 177.584 -0.558 0.000 1.480 104 A CA -0.084 51.576 52.037 -0.629 0.000 1.308 104 A CB -0.907 17.451 19.000 -1.070 0.000 0.899 104 A HN 0.587 nan 8.150 nan 0.000 0.600 105 N N 0.602 118.991 118.700 -0.518 0.000 3.303 105 N HA 0.106 4.846 4.740 0.001 0.000 0.304 105 N C -0.591 174.163 175.510 -1.259 0.000 1.302 105 N CA 0.578 53.104 53.050 -0.873 0.000 1.213 105 N CB 0.049 38.261 38.487 -0.458 0.000 1.481 105 N HN 0.182 nan 8.380 nan 0.000 0.546 106 S N 0.514 115.486 115.700 -1.213 0.000 2.584 106 S HA 0.266 4.736 4.470 0.001 0.000 0.280 106 S C -1.498 172.948 174.600 -0.257 0.000 1.162 106 S CA -0.897 56.859 58.200 -0.740 0.000 0.951 106 S CB 0.035 62.988 63.200 -0.411 0.000 1.108 106 S HN 0.371 nan 8.310 nan 0.000 0.464 107 W N 6.820 128.148 121.300 0.046 0.000 2.591 107 W HA 0.298 4.959 4.660 0.001 0.000 0.330 107 W C 1.218 177.869 176.519 0.221 0.000 1.435 107 W CA 0.580 58.048 57.345 0.204 0.000 1.350 107 W CB 0.265 29.915 29.460 0.317 0.000 1.434 107 W HN 0.699 nan 8.180 nan 0.000 0.553 108 H N 0.501 119.640 119.070 0.115 0.000 2.942 108 H HA 0.598 5.155 4.556 0.001 0.000 0.316 108 H C -1.187 174.167 175.328 0.043 0.000 1.323 108 H CA -1.191 54.903 56.048 0.076 0.000 1.144 108 H CB 1.246 30.983 29.762 -0.042 0.000 1.866 108 H HN -0.033 nan 8.280 nan 0.000 0.545 109 T N 1.422 116.110 114.554 0.224 0.000 2.863 109 T HA 0.200 4.550 4.350 0.001 0.000 0.285 109 T C -0.636 174.289 174.700 0.374 0.000 1.009 109 T CA -0.696 61.515 62.100 0.185 0.000 0.989 109 T CB 1.264 70.159 68.868 0.044 0.000 1.004 109 T HN 0.405 nan 8.240 nan 0.000 0.455 110 D N 1.825 122.493 120.400 0.447 0.000 2.414 110 D HA 0.057 4.698 4.640 0.001 0.000 0.242 110 D C 1.180 177.443 176.300 -0.061 0.000 1.129 110 D CA 0.269 54.539 54.000 0.450 0.000 0.885 110 D CB 1.009 42.110 40.800 0.502 0.000 1.198 110 D HN 0.509 nan 8.370 nan 0.000 0.437 111 V N 2.793 122.468 119.914 -0.398 0.000 5.043 111 V HA -0.321 3.799 4.120 0.001 0.000 0.267 111 V C 1.282 176.702 176.094 -1.123 0.000 0.597 111 V CA 2.162 63.730 62.300 -1.220 0.000 0.703 111 V CB -2.009 29.191 31.823 -1.040 0.000 0.558 111 V HN 0.840 nan 8.190 nan 0.000 1.038 112 T N -1.587 112.472 114.554 -0.826 0.000 3.118 112 T HA 0.007 4.358 4.350 0.001 0.000 0.260 112 T C 1.155 175.768 174.700 -0.145 0.000 1.139 112 T CA 1.154 62.942 62.100 -0.520 0.000 1.085 112 T CB -0.504 68.094 68.868 -0.449 0.000 0.934 112 T HN 1.343 nan 8.240 nan 0.000 0.518 113 F N 2.541 122.377 119.950 -0.191 0.000 2.641 113 F HA 0.345 4.873 4.527 0.001 0.000 0.298 113 F C 0.567 176.361 175.800 -0.009 0.000 1.146 113 F CA -1.002 56.969 58.000 -0.048 0.000 1.464 113 F CB -1.261 37.641 39.000 -0.163 0.000 1.101 113 F HN 0.188 nan 8.300 nan 0.000 0.585 114 V N -1.582 118.236 119.914 -0.160 0.000 3.093 114 V HA 0.403 4.523 4.120 0.001 0.000 0.320 114 V C 1.142 177.326 176.094 0.150 0.000 1.093 114 V CA -0.599 61.712 62.300 0.018 0.000 1.016 114 V CB 1.679 33.412 31.823 -0.149 0.000 1.096 114 V HN 0.211 nan 8.190 nan 0.000 0.452 115 E N 1.629 121.906 120.200 0.127 0.000 2.033 115 E HA 0.125 4.476 4.350 0.001 0.000 0.189 115 E C 1.024 177.670 176.600 0.077 0.000 0.979 115 E CA 1.046 57.525 56.400 0.132 0.000 0.802 115 E CB 0.013 29.753 29.700 0.067 0.000 0.763 115 E HN 1.017 nan 8.360 nan 0.000 0.449 116 A N 1.420 124.220 122.820 -0.034 0.000 2.736 116 A HA 0.316 4.636 4.320 0.001 0.000 0.335 116 A C -0.796 176.674 177.584 -0.191 0.000 1.446 116 A CA -0.710 51.223 52.037 -0.173 0.000 1.028 116 A CB -0.548 18.376 19.000 -0.128 0.000 1.154 116 A HN 0.355 nan 8.150 nan 0.000 0.507 117 Y N 0.615 120.834 120.300 -0.135 0.000 2.298 117 Y HA 0.611 5.162 4.550 0.001 0.000 0.329 117 Y C -2.616 173.198 175.900 -0.145 0.000 1.293 117 Y CA -3.636 54.345 58.100 -0.197 0.000 1.388 117 Y CB -0.650 37.656 38.460 -0.258 0.000 1.309 117 Y HN 0.321 nan 8.280 nan 0.000 0.544 118 P HA -0.057 nan 4.420 nan 0.000 0.264 118 P C -0.145 177.193 177.300 0.062 0.000 1.179 118 P CA 0.333 63.449 63.100 0.027 0.000 0.763 118 P CB 0.588 32.306 31.700 0.029 0.000 0.806 119 K N 2.083 122.460 120.400 -0.038 0.000 2.418 119 K HA 0.393 4.713 4.320 0.001 0.000 0.195 119 K C 0.263 176.865 176.600 0.003 0.000 1.035 119 K CA 0.132 56.402 56.287 -0.028 0.000 1.003 119 K CB 0.339 32.785 32.500 -0.090 0.000 0.793 119 K HN 0.370 nan 8.250 nan 0.000 0.494 120 A N 0.793 123.578 122.820 -0.058 0.000 2.582 120 A HA 0.478 4.799 4.320 0.001 0.000 0.297 120 A C -1.344 176.053 177.584 -0.312 0.000 1.059 120 A CA -0.899 51.034 52.037 -0.174 0.000 0.705 120 A CB 1.356 20.264 19.000 -0.153 0.000 1.279 120 A HN 0.207 nan 8.150 nan 0.000 0.404 121 S N 0.495 115.781 115.700 -0.691 0.000 2.542 121 S HA 0.851 5.322 4.470 0.001 0.000 0.293 121 S C -0.744 173.353 174.600 -0.838 0.000 1.089 121 S CA -0.598 57.157 58.200 -0.742 0.000 0.961 121 S CB 1.454 64.235 63.200 -0.699 0.000 1.062 121 S HN 0.659 nan 8.310 nan 0.000 0.483 122 I N 2.286 122.602 120.570 -0.423 0.000 2.382 122 I HA 0.451 4.622 4.170 0.001 0.000 0.286 122 I C -1.181 174.893 176.117 -0.071 0.000 1.002 122 I CA -0.589 60.602 61.300 -0.181 0.000 1.135 122 I CB 1.590 39.583 38.000 -0.012 0.000 1.288 122 I HN 0.506 nan 8.210 nan 0.000 0.448 123 L N 7.588 128.855 121.223 0.074 0.000 2.362 123 L HA 0.631 4.971 4.340 0.001 0.000 0.275 123 L C -0.542 176.458 176.870 0.215 0.000 0.998 123 L CA -0.309 54.640 54.840 0.181 0.000 0.820 123 L CB 1.504 43.815 42.059 0.420 0.000 1.270 123 L HN 0.641 nan 8.230 nan 0.000 0.415 124 R N 2.833 123.384 120.500 0.086 0.000 2.562 124 R HA 0.615 4.955 4.340 0.001 0.000 0.298 124 R C -1.140 175.139 176.300 -0.035 0.000 0.961 124 R CA -0.454 55.700 56.100 0.090 0.000 0.881 124 R CB 1.812 32.143 30.300 0.052 0.000 1.159 124 R HN 0.705 nan 8.270 nan 0.000 0.450 125 S N 2.782 118.505 115.700 0.038 0.000 2.439 125 S HA 0.200 4.670 4.470 0.001 0.000 0.282 125 S C 0.660 175.273 174.600 0.022 0.000 1.170 125 S CA -0.736 57.446 58.200 -0.031 0.000 1.054 125 S CB 1.050 64.369 63.200 0.199 0.000 0.956 125 S HN 0.497 nan 8.310 nan 0.000 0.490 126 V N 5.557 125.454 119.914 -0.029 0.000 2.490 126 V HA 0.209 4.329 4.120 0.001 0.000 0.238 126 V C 0.293 176.385 176.094 -0.004 0.000 1.056 126 V CA 0.510 62.805 62.300 -0.008 0.000 1.075 126 V CB 0.007 31.819 31.823 -0.018 0.000 0.746 126 V HN 0.689 nan 8.190 nan 0.000 0.479 127 V N 0.613 120.509 119.914 -0.029 0.000 2.495 127 V HA 0.834 4.955 4.120 0.001 0.000 0.298 127 V C -0.342 175.720 176.094 -0.054 0.000 1.031 127 V CA -0.413 61.871 62.300 -0.027 0.000 0.871 127 V CB 1.262 33.070 31.823 -0.026 0.000 0.988 127 V HN 0.360 nan 8.190 nan 0.000 0.432 128 A N 6.143 128.952 122.820 -0.019 0.000 2.310 128 A HA 0.855 5.175 4.320 0.001 0.000 0.304 128 A C -2.686 174.883 177.584 -0.025 0.000 1.231 128 A CA -1.629 50.404 52.037 -0.006 0.000 0.799 128 A CB 0.811 19.875 19.000 0.106 0.000 1.162 128 A HN 0.680 nan 8.150 nan 0.000 0.486 129 P HA 0.159 nan 4.420 nan 0.000 0.265 129 P C 1.131 178.430 177.300 -0.002 0.000 1.187 129 P CA 0.559 63.622 63.100 -0.062 0.000 0.766 129 P CB 0.940 32.554 31.700 -0.143 0.000 0.820 130 A N 2.499 125.327 122.820 0.013 0.000 1.940 130 A HA -0.040 4.280 4.320 0.001 0.000 0.219 130 A C 0.912 178.507 177.584 0.018 0.000 1.176 130 A CA 1.851 53.898 52.037 0.015 0.000 0.631 130 A CB -0.664 18.346 19.000 0.017 0.000 0.814 130 A HN 0.631 nan 8.150 nan 0.000 0.446 131 S N -3.293 112.428 115.700 0.035 0.000 2.549 131 S HA 0.631 5.101 4.470 0.001 0.000 0.280 131 S C 0.181 174.833 174.600 0.086 0.000 1.109 131 S CA 0.140 58.366 58.200 0.043 0.000 0.905 131 S CB 1.285 64.508 63.200 0.039 0.000 1.081 131 S HN 2.173 nan 8.310 nan 0.000 0.477 132 G N 1.197 110.049 108.800 0.086 0.000 2.645 132 G HA2 0.312 4.272 3.960 0.001 0.000 0.239 132 G HA3 0.312 4.272 3.960 0.001 0.000 0.239 132 G C 0.836 175.808 174.900 0.120 0.000 1.331 132 G CA 0.733 45.916 45.100 0.139 0.000 0.890 132 G HN 2.616 nan 8.290 nan 0.000 0.572 133 G N -1.722 107.187 108.800 0.182 0.000 2.195 133 G HA2 -0.084 3.876 3.960 0.001 0.000 0.224 133 G HA3 -0.084 3.876 3.960 0.001 0.000 0.224 133 G C 0.240 175.255 174.900 0.192 0.000 0.990 133 G CA 1.150 46.239 45.100 -0.018 0.000 0.639 133 G HN 1.373 nan 8.290 nan 0.000 0.514 134 D N 0.791 121.335 120.400 0.239 0.000 2.346 134 D HA 0.522 5.163 4.640 0.001 0.000 0.236 134 D C 0.711 177.196 176.300 0.308 0.000 1.259 134 D CA 1.168 55.350 54.000 0.304 0.000 0.898 134 D CB 0.501 41.381 40.800 0.134 0.000 1.178 134 D HN 0.156 nan 8.370 nan 0.000 0.457 135 T N -0.329 114.423 114.554 0.330 0.000 2.909 135 T HA 0.571 4.921 4.350 0.001 0.000 0.299 135 T C -0.878 173.740 174.700 -0.137 0.000 1.073 135 T CA -0.681 61.459 62.100 0.066 0.000 0.999 135 T CB 1.585 70.591 68.868 0.229 0.000 1.098 135 T HN 0.040 nan 8.240 nan 0.000 0.477 136 V N 2.031 121.667 119.914 -0.463 0.000 2.656 136 V HA 0.581 4.702 4.120 0.001 0.000 0.307 136 V C -0.938 174.962 176.094 -0.323 0.000 1.051 136 V CA -1.017 61.168 62.300 -0.192 0.000 0.893 136 V CB 2.108 33.801 31.823 -0.216 0.000 0.999 136 V HN 0.776 nan 8.190 nan 0.000 0.426 137 W N 1.835 123.288 121.300 0.255 0.000 2.627 137 W HA 0.820 5.480 4.660 0.001 0.000 0.339 137 W C -0.123 176.633 176.519 0.396 0.000 1.058 137 W CA -0.709 56.810 57.345 0.289 0.000 1.223 137 W CB 2.503 32.046 29.460 0.139 0.000 1.389 137 W HN 0.672 nan 8.180 nan 0.000 0.541 138 A N 2.589 125.722 122.820 0.521 0.000 2.365 138 A HA 0.335 4.656 4.320 0.001 0.000 0.318 138 A C -0.496 177.193 177.584 0.175 0.000 1.091 138 A CA -0.723 51.425 52.037 0.185 0.000 0.763 138 A CB 1.310 20.158 19.000 -0.254 0.000 1.248 138 A HN 0.523 nan 8.150 nan 0.000 0.442 139 N N 2.014 120.786 118.700 0.119 0.000 2.663 139 N HA 0.053 4.793 4.740 0.001 0.000 0.250 139 N C 1.282 176.835 175.510 0.071 0.000 1.129 139 N CA 0.600 53.716 53.050 0.110 0.000 0.995 139 N CB 0.693 39.236 38.487 0.092 0.000 1.324 139 N HN 0.717 nan 8.380 nan 0.000 0.512 140 T N -0.131 114.472 114.554 0.083 0.000 2.977 140 T HA -0.088 4.262 4.350 0.001 0.000 0.271 140 T C 1.531 176.281 174.700 0.084 0.000 1.105 140 T CA 1.059 63.198 62.100 0.066 0.000 1.116 140 T CB 0.043 68.951 68.868 0.068 0.000 0.878 140 T HN 0.326 nan 8.240 nan 0.000 0.509 141 A N 1.232 124.102 122.820 0.083 0.000 1.943 141 A HA 0.631 4.952 4.320 0.001 0.000 0.213 141 A C 2.779 180.426 177.584 0.106 0.000 1.181 141 A CA 1.055 53.145 52.037 0.088 0.000 0.653 141 A CB -1.181 17.845 19.000 0.043 0.000 0.833 141 A HN 0.661 nan 8.150 nan 0.000 0.451 142 A N 0.360 123.221 122.820 0.068 0.000 1.858 142 A HA 0.131 4.451 4.320 0.001 0.000 0.216 142 A C 2.520 180.127 177.584 0.040 0.000 1.190 142 A CA 2.246 54.312 52.037 0.049 0.000 0.617 142 A CB -1.245 17.778 19.000 0.038 0.000 0.827 142 A HN 1.153 nan 8.150 nan 0.000 0.443 143 A N -1.207 121.637 122.820 0.041 0.000 1.915 143 A HA -0.280 4.041 4.320 0.001 0.000 0.220 143 A C 2.141 179.714 177.584 -0.019 0.000 1.198 143 A CA 2.201 54.251 52.037 0.023 0.000 0.647 143 A CB -1.081 17.931 19.000 0.021 0.000 0.825 143 A HN 0.809 nan 8.150 nan 0.000 0.456 144 Y N -0.183 120.076 120.300 -0.068 0.000 2.049 144 Y HA -0.289 4.262 4.550 0.001 0.000 0.277 144 Y C 2.692 178.541 175.900 -0.085 0.000 1.143 144 Y CA 2.666 60.718 58.100 -0.080 0.000 1.115 144 Y CB -0.682 37.748 38.460 -0.049 0.000 0.975 144 Y HN 0.374 nan 8.280 nan 0.000 0.487 145 Q N 0.787 120.585 119.800 -0.004 0.000 2.156 145 Q HA -0.292 4.048 4.340 0.001 0.000 0.211 145 Q C 2.089 177.985 176.000 -0.174 0.000 0.995 145 Q CA 2.475 58.226 55.803 -0.087 0.000 0.877 145 Q CB -0.552 28.191 28.738 0.008 0.000 0.920 145 Q HN 0.802 nan 8.270 nan 0.000 0.416 146 E N -0.750 119.360 120.200 -0.151 0.000 2.418 146 E HA -0.087 4.263 4.350 0.001 0.000 0.197 146 E C -0.240 176.207 176.600 -0.256 0.000 1.026 146 E CA -0.015 56.296 56.400 -0.148 0.000 0.862 146 E CB -0.233 29.426 29.700 -0.068 0.000 0.799 146 E HN 0.311 nan 8.360 nan 0.000 0.518 147 L N 2.407 123.385 121.223 -0.407 0.000 2.416 147 L HA 0.269 4.610 4.340 0.001 0.000 0.272 147 L C -2.030 174.659 176.870 -0.303 0.000 1.161 147 L CA -2.251 52.316 54.840 -0.456 0.000 0.845 147 L CB -0.028 41.720 42.059 -0.517 0.000 1.119 147 L HN -0.099 nan 8.230 nan 0.000 0.464 148 P HA -0.000 nan 4.420 nan 0.000 0.267 148 P C 0.841 178.055 177.300 -0.144 0.000 1.201 148 P CA 0.453 63.471 63.100 -0.137 0.000 0.775 148 P CB 0.527 32.174 31.700 -0.087 0.000 0.854 149 E N 3.912 124.048 120.200 -0.107 0.000 2.086 149 E HA -0.233 4.117 4.350 0.001 0.000 0.205 149 E C -0.678 175.876 176.600 -0.077 0.000 1.027 149 E CA 2.418 58.764 56.400 -0.091 0.000 0.830 149 E CB -2.958 26.711 29.700 -0.052 0.000 0.751 149 E HN 0.557 nan 8.360 nan 0.000 0.456 150 P HA -0.058 nan 4.420 nan 0.000 0.217 150 P C 1.573 178.850 177.300 -0.038 0.000 1.150 150 P CA 1.065 64.145 63.100 -0.033 0.000 0.832 150 P CB -0.004 31.682 31.700 -0.023 0.000 0.787 151 L N -0.607 120.574 121.223 -0.070 0.000 2.179 151 L HA 0.025 4.365 4.340 0.001 0.000 0.208 151 L C 2.207 179.010 176.870 -0.112 0.000 1.096 151 L CA 1.420 56.212 54.840 -0.081 0.000 0.779 151 L CB -0.716 41.279 42.059 -0.106 0.000 0.922 151 L HN -0.207 nan 8.230 nan 0.000 0.443 152 R N -0.285 120.103 120.500 -0.187 0.000 2.103 152 R HA -0.212 4.128 4.340 0.001 0.000 0.242 152 R C 2.047 178.355 176.300 0.014 0.000 1.142 152 R CA 1.887 57.864 56.100 -0.205 0.000 0.960 152 R CB -0.525 29.543 30.300 -0.387 0.000 0.858 152 R HN 0.475 nan 8.270 nan 0.000 0.439 153 E N 0.667 120.869 120.200 0.003 0.000 2.110 153 E HA -0.186 4.164 4.350 0.001 0.000 0.193 153 E C 1.933 178.570 176.600 0.062 0.000 0.988 153 E CA 0.959 57.387 56.400 0.045 0.000 0.804 153 E CB -0.066 29.652 29.700 0.030 0.000 0.745 153 E HN 0.128 nan 8.360 nan 0.000 0.458 154 L N 0.457 121.706 121.223 0.044 0.000 2.072 154 L HA -0.006 4.334 4.340 0.001 0.000 0.205 154 L C 2.120 179.029 176.870 0.064 0.000 1.079 154 L CA 1.838 56.711 54.840 0.055 0.000 0.752 154 L CB -0.472 41.605 42.059 0.031 0.000 0.906 154 L HN 0.028 nan 8.230 nan 0.000 0.436 155 A N -0.572 122.285 122.820 0.062 0.000 1.933 155 A HA -0.210 4.110 4.320 0.001 0.000 0.218 155 A C 1.885 179.528 177.584 0.098 0.000 1.175 155 A CA 1.742 53.830 52.037 0.085 0.000 0.628 155 A CB -0.896 18.174 19.000 0.117 0.000 0.814 155 A HN 0.540 nan 8.150 nan 0.000 0.444 156 D N -0.414 120.061 120.400 0.125 0.000 2.265 156 D HA -0.048 4.592 4.640 0.001 0.000 0.208 156 D C 1.936 178.274 176.300 0.064 0.000 0.977 156 D CA 1.982 56.029 54.000 0.077 0.000 0.871 156 D CB -0.063 40.794 40.800 0.096 0.000 0.925 156 D HN 0.622 nan 8.370 nan 0.000 0.485 157 K N -0.270 120.193 120.400 0.104 0.000 2.360 157 K HA 0.260 4.581 4.320 0.001 0.000 0.196 157 K C 1.087 177.826 176.600 0.233 0.000 1.049 157 K CA 0.033 56.416 56.287 0.161 0.000 1.049 157 K CB -0.195 32.394 32.500 0.148 0.000 0.881 157 K HN 0.100 nan 8.250 nan 0.000 0.542 158 L N -0.457 120.865 121.223 0.165 0.000 2.421 158 L HA 0.642 4.982 4.340 0.001 0.000 0.263 158 L C -0.438 176.549 176.870 0.194 0.000 1.122 158 L CA -1.168 53.812 54.840 0.232 0.000 0.804 158 L CB 1.012 43.148 42.059 0.129 0.000 1.150 158 L HN 0.350 nan 8.230 nan 0.000 0.457 159 W N 0.262 121.656 121.300 0.157 0.000 2.950 159 W HA 0.730 5.390 4.660 0.001 0.000 0.340 159 W C -0.544 176.086 176.519 0.184 0.000 1.139 159 W CA -0.318 57.129 57.345 0.169 0.000 1.188 159 W CB 1.957 31.506 29.460 0.148 0.000 1.426 159 W HN 0.470 nan 8.180 nan 0.000 0.531 160 A N 1.163 124.261 122.820 0.463 0.000 2.454 160 A HA 0.856 5.176 4.320 0.001 0.000 0.302 160 A C -1.661 176.170 177.584 0.412 0.000 1.079 160 A CA -0.777 51.470 52.037 0.351 0.000 0.731 160 A CB 1.230 20.372 19.000 0.235 0.000 1.299 160 A HN 0.392 nan 8.150 nan 0.000 0.413 161 V N 2.866 122.941 119.914 0.268 0.000 2.394 161 V HA 0.379 4.500 4.120 0.001 0.000 0.282 161 V C -0.194 176.054 176.094 0.257 0.000 1.031 161 V CA -0.382 62.091 62.300 0.288 0.000 0.881 161 V CB 0.922 32.850 31.823 0.175 0.000 0.982 161 V HN 0.885 nan 8.190 nan 0.000 0.451 162 H N 2.376 121.594 119.070 0.248 0.000 2.529 162 H HA 0.704 5.260 4.556 0.001 0.000 0.348 162 H C -0.149 175.346 175.328 0.278 0.000 1.152 162 H CA -0.366 55.861 56.048 0.298 0.000 1.202 162 H CB 2.333 32.328 29.762 0.388 0.000 1.562 162 H HN 0.690 nan 8.280 nan 0.000 0.515 163 S N 1.224 117.167 115.700 0.406 0.000 2.618 163 S HA 0.088 4.558 4.470 0.001 0.000 0.277 163 S C 0.198 174.930 174.600 0.220 0.000 1.138 163 S CA -0.958 57.401 58.200 0.265 0.000 0.844 163 S CB 1.421 64.718 63.200 0.162 0.000 1.127 163 S HN 0.868 nan 8.310 nan 0.000 0.474 164 N N 0.761 119.400 118.700 -0.100 0.000 2.251 164 N HA 0.145 4.885 4.740 0.001 0.000 0.217 164 N C 1.164 176.596 175.510 -0.131 0.000 1.124 164 N CA 0.791 53.595 53.050 -0.409 0.000 0.843 164 N CB -0.410 37.238 38.487 -1.398 0.000 1.024 164 N HN 0.803 nan 8.380 nan 0.000 0.501 165 E N 0.803 120.996 120.200 -0.011 0.000 2.095 165 E HA -0.267 4.083 4.350 0.001 0.000 0.212 165 E C 1.450 178.064 176.600 0.024 0.000 1.044 165 E CA 2.437 58.842 56.400 0.009 0.000 0.857 165 E CB -1.835 27.879 29.700 0.023 0.000 0.764 165 E HN 0.753 nan 8.360 nan 0.000 0.462 166 Y N 0.817 121.163 120.300 0.076 0.000 2.882 166 Y HA 0.499 5.050 4.550 0.001 0.000 0.361 166 Y C 0.605 176.517 175.900 0.020 0.000 1.058 166 Y CA -0.130 57.987 58.100 0.029 0.000 1.575 166 Y CB -0.688 37.764 38.460 -0.014 0.000 1.383 166 Y HN 0.286 nan 8.280 nan 0.000 0.515 167 D N 0.228 120.669 120.400 0.068 0.000 2.264 167 D HA 0.155 4.795 4.640 0.001 0.000 0.250 167 D C 0.868 177.146 176.300 -0.036 0.000 1.113 167 D CA -0.480 53.545 54.000 0.041 0.000 0.871 167 D CB 0.843 41.677 40.800 0.056 0.000 1.167 167 D HN 0.576 nan 8.370 nan 0.000 0.447 168 Y N 2.321 122.644 120.300 0.038 0.000 2.523 168 Y HA 0.470 5.020 4.550 0.001 0.000 0.279 168 Y C 0.504 176.420 175.900 0.027 0.000 1.139 168 Y CA -0.544 57.552 58.100 -0.007 0.000 1.296 168 Y CB -0.451 37.965 38.460 -0.073 0.000 1.045 168 Y HN 0.253 nan 8.280 nan 0.000 0.538 193 E N 2.327 122.681 120.200 0.257 0.000 2.292 193 E HA 0.771 5.121 4.350 0.001 0.000 0.272 193 E C -1.178 175.544 176.600 0.203 0.000 0.881 193 E CA -0.933 55.600 56.400 0.221 0.000 0.754 193 E CB 3.204 32.987 29.700 0.139 0.000 1.201 193 E HN 0.396 nan 8.360 nan 0.000 0.425 194 T N 1.369 116.050 114.554 0.211 0.000 2.900 194 T HA 0.335 4.685 4.350 0.001 0.000 0.303 194 T C -1.005 173.730 174.700 0.057 0.000 1.142 194 T CA -0.738 61.405 62.100 0.073 0.000 1.007 194 T CB 2.041 70.920 68.868 0.018 0.000 1.156 194 T HN 0.320 nan 8.240 nan 0.000 0.490 195 E N 1.546 121.717 120.200 -0.047 0.000 2.165 195 E HA 0.380 4.730 4.350 0.001 0.000 0.266 195 E C -1.028 175.652 176.600 0.134 0.000 0.889 195 E CA -0.778 55.735 56.400 0.189 0.000 0.756 195 E CB 0.867 30.697 29.700 0.217 0.000 1.131 195 E HN 0.509 nan 8.360 nan 0.000 0.411 196 H N 2.197 121.524 119.070 0.430 0.000 2.690 196 H HA 0.345 4.902 4.556 0.001 0.000 0.368 196 H C -2.436 172.719 175.328 -0.288 0.000 1.150 196 H CA -2.256 53.831 56.048 0.065 0.000 1.174 196 H CB 1.763 31.523 29.762 -0.002 0.000 1.684 196 H HN 0.268 nan 8.280 nan 0.000 0.538 197 P HA -0.042 nan 4.420 nan 0.000 0.270 197 P C 0.981 178.121 177.300 -0.268 0.000 1.223 197 P CA -0.131 62.406 63.100 -0.939 0.000 0.785 197 P CB 1.132 32.315 31.700 -0.861 0.000 0.923 198 V N 1.396 121.209 119.914 -0.168 0.000 3.041 198 V HA -0.050 4.071 4.120 0.001 0.000 0.260 198 V C 0.761 176.827 176.094 -0.045 0.000 1.105 198 V CA 1.196 63.486 62.300 -0.016 0.000 1.125 198 V CB -0.128 31.712 31.823 0.028 0.000 0.730 198 V HN 0.291 nan 8.190 nan 0.000 0.479 199 V N 1.095 120.934 119.914 -0.125 0.000 2.407 199 V HA 0.419 4.539 4.120 0.001 0.000 0.291 199 V C -0.050 175.925 176.094 -0.199 0.000 1.018 199 V CA -0.779 61.413 62.300 -0.181 0.000 0.842 199 V CB 1.739 33.429 31.823 -0.220 0.000 0.996 199 V HN 0.376 nan 8.190 nan 0.000 0.426 200 R N 4.015 124.417 120.500 -0.164 0.000 2.346 200 R HA 0.660 5.001 4.340 0.001 0.000 0.311 200 R C -1.192 175.027 176.300 -0.134 0.000 0.983 200 R CA -0.452 55.570 56.100 -0.129 0.000 0.880 200 R CB 1.687 31.946 30.300 -0.070 0.000 1.100 200 R HN 0.495 nan 8.270 nan 0.000 0.453 201 V N 5.387 125.231 119.914 -0.116 0.000 2.408 201 V HA 0.064 4.184 4.120 0.001 0.000 0.267 201 V C 0.477 176.551 176.094 -0.034 0.000 1.047 201 V CA -0.444 61.809 62.300 -0.078 0.000 0.937 201 V CB 0.659 32.440 31.823 -0.069 0.000 0.999 201 V HN 0.713 nan 8.190 nan 0.000 0.472 202 H N 9.394 128.417 119.070 -0.080 0.000 2.848 202 H HA 0.131 4.687 4.556 0.001 0.000 0.317 202 H C -1.528 173.768 175.328 -0.053 0.000 1.046 202 H CA -1.594 54.419 56.048 -0.057 0.000 1.470 202 H CB 1.945 31.682 29.762 -0.042 0.000 1.483 202 H HN 0.403 nan 8.280 nan 0.000 0.548 203 P HA -0.067 nan 4.420 nan 0.000 0.226 203 P C 1.043 178.372 177.300 0.048 0.000 1.153 203 P CA 1.004 64.059 63.100 -0.075 0.000 0.777 203 P CB 0.569 32.170 31.700 -0.165 0.000 0.794 204 I N -0.680 120.042 120.570 0.252 0.000 3.565 204 I HA -0.034 4.136 4.170 0.001 0.000 0.287 204 I C 2.266 178.456 176.117 0.121 0.000 1.193 204 I CA 0.861 62.272 61.300 0.184 0.000 1.402 204 I CB -0.398 37.715 38.000 0.190 0.000 1.284 204 I HN -0.111 nan 8.210 nan 0.000 0.454 205 S N 0.602 116.361 115.700 0.098 0.000 2.470 205 S HA 0.146 4.616 4.470 0.001 0.000 0.225 205 S C 1.908 176.493 174.600 -0.025 0.000 1.006 205 S CA 0.619 58.763 58.200 -0.094 0.000 0.934 205 S CB 0.104 63.107 63.200 -0.328 0.000 0.778 205 S HN 0.589 nan 8.310 nan 0.000 0.517 206 G N 1.381 110.208 108.800 0.045 0.000 2.257 206 G HA2 -0.316 3.645 3.960 0.001 0.000 0.267 206 G HA3 -0.316 3.645 3.960 0.001 0.000 0.267 206 G C -0.152 174.748 174.900 0.000 0.000 0.984 206 G CA 0.435 45.546 45.100 0.019 0.000 0.626 206 G HN 0.659 nan 8.290 nan 0.000 0.540 207 E N 1.067 121.255 120.200 -0.020 0.000 2.376 207 E HA 0.360 4.711 4.350 0.001 0.000 0.266 207 E C 0.680 177.256 176.600 -0.039 0.000 1.009 207 E CA -0.117 56.264 56.400 -0.032 0.000 0.902 207 E CB 0.512 30.175 29.700 -0.061 0.000 0.972 207 E HN 0.462 nan 8.360 nan 0.000 0.439 208 R N 1.288 121.714 120.500 -0.122 0.000 2.410 208 R HA 0.562 4.902 4.340 0.001 0.000 0.288 208 R C -0.529 175.601 176.300 -0.283 0.000 1.051 208 R CA -0.449 55.455 56.100 -0.327 0.000 1.021 208 R CB 1.232 31.093 30.300 -0.732 0.000 1.032 208 R HN 0.499 nan 8.270 nan 0.000 0.481 209 A N 3.072 125.752 122.820 -0.234 0.000 2.414 209 A HA 0.423 4.743 4.320 0.001 0.000 0.306 209 A C -0.520 177.024 177.584 -0.067 0.000 1.054 209 A CA -0.831 51.166 52.037 -0.066 0.000 0.724 209 A CB 1.096 20.114 19.000 0.030 0.000 1.267 209 A HN 0.614 nan 8.150 nan 0.000 0.418 210 L N 1.283 122.528 121.223 0.037 0.000 2.490 210 L HA 0.169 4.509 4.340 0.001 0.000 0.274 210 L C -0.024 176.864 176.870 0.031 0.000 1.201 210 L CA 0.139 55.003 54.840 0.041 0.000 0.869 210 L CB 0.558 42.643 42.059 0.044 0.000 1.123 210 L HN 0.710 nan 8.230 nan 0.000 0.484 211 Q N 4.065 123.889 119.800 0.041 0.000 2.454 211 Q HA 0.614 4.955 4.340 0.001 0.000 0.255 211 Q C -0.826 175.274 176.000 0.167 0.000 1.034 211 Q CA 0.098 55.948 55.803 0.078 0.000 0.736 211 Q CB 1.248 30.015 28.738 0.049 0.000 1.210 211 Q HN 0.518 nan 8.270 nan 0.000 0.500 212 L N -0.304 121.015 121.223 0.160 0.000 3.360 212 L HA 0.885 5.226 4.340 0.001 0.000 0.224 212 L C 0.230 177.212 176.870 0.186 0.000 1.813 212 L CA -0.670 54.266 54.840 0.159 0.000 1.790 212 L CB 0.326 42.369 42.059 -0.027 0.000 1.808 212 L HN 0.661 nan 8.230 nan 0.000 0.542 213 G N -0.814 108.054 108.800 0.112 0.000 2.710 213 G HA2 -0.199 3.761 3.960 0.001 0.000 0.668 213 G HA3 -0.199 3.761 3.960 0.001 0.000 0.668 213 G C -0.572 174.350 174.900 0.037 0.000 1.320 213 G CA 0.187 45.367 45.100 0.134 0.000 0.860 213 G HN 0.720 nan 8.290 nan 0.000 0.538 214 H N -0.145 119.013 119.070 0.147 0.000 2.543 214 H HA 0.310 4.866 4.556 0.001 0.000 0.269 214 H C 1.885 177.099 175.328 -0.190 0.000 1.005 214 H CA 0.730 56.766 56.048 -0.020 0.000 1.146 214 H CB -0.065 29.683 29.762 -0.022 0.000 1.353 214 H HN 0.368 nan 8.280 nan 0.000 0.595 215 F N -0.204 119.875 119.950 0.214 0.000 2.558 215 F HA 0.004 4.532 4.527 0.001 0.000 0.298 215 F C 0.892 176.712 175.800 0.033 0.000 1.119 215 F CA 0.008 58.129 58.000 0.201 0.000 1.451 215 F CB -0.109 39.115 39.000 0.373 0.000 1.091 215 F HN -0.142 nan 8.300 nan 0.000 0.563 216 V N 1.623 121.508 119.914 -0.049 0.000 2.458 216 V HA 0.086 4.206 4.120 0.001 0.000 0.287 216 V C 1.337 177.316 176.094 -0.191 0.000 1.009 216 V CA 0.583 62.714 62.300 -0.282 0.000 1.091 216 V CB 0.073 31.747 31.823 -0.248 0.000 0.960 216 V HN 0.386 nan 8.190 nan 0.000 0.476 217 K N 5.912 126.265 120.400 -0.078 0.000 2.062 217 K HA 0.055 4.375 4.320 0.001 0.000 0.205 217 K C 0.931 177.470 176.600 -0.102 0.000 1.051 217 K CA 1.562 57.811 56.287 -0.063 0.000 0.941 217 K CB 0.026 32.534 32.500 0.014 0.000 0.719 217 K HN 0.889 nan 8.250 nan 0.000 0.440 218 R N -1.508 118.956 120.500 -0.060 0.000 2.709 218 R HA 0.401 4.741 4.340 0.001 0.000 0.270 218 R C -1.512 174.823 176.300 0.059 0.000 1.038 218 R CA -0.888 55.198 56.100 -0.023 0.000 0.872 218 R CB 0.491 30.807 30.300 0.027 0.000 1.259 218 R HN -0.030 nan 8.270 nan 0.000 0.473 219 I N 1.989 122.619 120.570 0.101 0.000 2.517 219 I HA 0.140 4.311 4.170 0.001 0.000 0.285 219 I C 0.963 177.250 176.117 0.283 0.000 1.106 219 I CA 0.047 61.455 61.300 0.180 0.000 1.402 219 I CB 0.257 38.312 38.000 0.092 0.000 1.399 219 I HN 0.836 nan 8.210 nan 0.000 0.535 220 K N 4.474 125.056 120.400 0.302 0.000 2.447 220 K HA 0.432 4.753 4.320 0.001 0.000 0.281 220 K C 1.076 177.874 176.600 0.331 0.000 1.031 220 K CA 0.218 56.659 56.287 0.256 0.000 1.019 220 K CB -0.118 32.500 32.500 0.196 0.000 0.918 220 K HN 1.141 nan 8.250 nan 0.000 0.476 221 G N 0.546 109.450 108.800 0.173 0.000 2.143 221 G HA2 -0.099 3.862 3.960 0.001 0.000 0.175 221 G HA3 -0.099 3.862 3.960 0.001 0.000 0.175 221 G C -0.446 174.194 174.900 -0.434 0.000 1.004 221 G CA 0.106 45.150 45.100 -0.094 0.000 0.671 221 G HN 0.886 nan 8.290 nan 0.000 0.512 222 Y N 0.628 120.964 120.300 0.060 0.000 2.544 222 Y HA 0.566 5.117 4.550 0.001 0.000 0.342 222 Y C 0.963 176.894 175.900 0.053 0.000 1.062 222 Y CA -0.342 57.796 58.100 0.063 0.000 1.023 222 Y CB 1.590 40.099 38.460 0.083 0.000 1.308 222 Y HN 0.365 nan 8.280 nan 0.000 0.457 223 S N 0.224 116.021 115.700 0.162 0.000 2.586 223 S HA 0.042 4.512 4.470 0.001 0.000 0.256 223 S C 1.535 176.209 174.600 0.124 0.000 1.392 223 S CA 0.174 58.444 58.200 0.117 0.000 0.983 223 S CB -0.140 63.124 63.200 0.106 0.000 0.897 223 S HN 0.903 nan 8.310 nan 0.000 0.566 224 L N -0.133 121.135 121.223 0.076 0.000 2.056 224 L HA 0.218 4.558 4.340 0.001 0.000 0.207 224 L C 3.009 179.906 176.870 0.044 0.000 1.078 224 L CA 2.231 57.100 54.840 0.049 0.000 0.749 224 L CB -2.558 39.514 42.059 0.022 0.000 0.901 224 L HN 1.091 nan 8.230 nan 0.000 0.433 225 A N -0.737 122.118 122.820 0.058 0.000 1.930 225 A HA -0.204 4.116 4.320 0.001 0.000 0.217 225 A C 2.143 179.809 177.584 0.136 0.000 1.175 225 A CA 1.624 53.693 52.037 0.052 0.000 0.627 225 A CB -0.731 18.328 19.000 0.099 0.000 0.815 225 A HN 0.643 nan 8.150 nan 0.000 0.443 226 D N -0.775 119.738 120.400 0.189 0.000 2.117 226 D HA -0.084 4.557 4.640 0.001 0.000 0.198 226 D C 2.262 178.660 176.300 0.163 0.000 0.982 226 D CA 1.441 55.582 54.000 0.235 0.000 0.828 226 D CB -0.434 40.544 40.800 0.298 0.000 0.967 226 D HN 0.341 nan 8.370 nan 0.000 0.464 227 S N -0.196 115.591 115.700 0.145 0.000 2.365 227 S HA -0.308 4.163 4.470 0.001 0.000 0.225 227 S C 2.199 176.856 174.600 0.094 0.000 1.039 227 S CA 2.684 60.940 58.200 0.094 0.000 1.033 227 S CB -0.353 62.899 63.200 0.087 0.000 0.887 227 S HN 0.405 nan 8.310 nan 0.000 0.447 228 Q N -0.275 119.552 119.800 0.045 0.000 2.123 228 Q HA -0.086 4.254 4.340 0.001 0.000 0.199 228 Q C 1.769 177.818 176.000 0.082 0.000 0.966 228 Q CA 2.023 57.838 55.803 0.019 0.000 0.845 228 Q CB -1.183 27.501 28.738 -0.090 0.000 0.907 228 Q HN 0.964 nan 8.270 nan 0.000 0.439 229 H N -0.322 118.804 119.070 0.095 0.000 2.403 229 H HA 0.195 4.752 4.556 0.001 0.000 0.298 229 H C 2.136 177.500 175.328 0.060 0.000 1.059 229 H CA 1.182 57.274 56.048 0.073 0.000 1.363 229 H CB 0.288 30.082 29.762 0.053 0.000 1.410 229 H HN 0.384 nan 8.280 nan 0.000 0.528 230 L N -0.654 120.672 121.223 0.172 0.000 2.109 230 L HA -0.126 4.215 4.340 0.001 0.000 0.207 230 L C 2.071 178.991 176.870 0.084 0.000 1.086 230 L CA 0.713 55.592 54.840 0.065 0.000 0.760 230 L CB -0.306 41.714 42.059 -0.065 0.000 0.910 230 L HN 0.260 nan 8.230 nan 0.000 0.437 231 F N 1.170 121.112 119.950 -0.014 0.000 2.075 231 F HA -0.236 4.292 4.527 0.001 0.000 0.297 231 F C 2.514 178.310 175.800 -0.006 0.000 1.113 231 F CA 1.409 59.395 58.000 -0.024 0.000 1.218 231 F CB -0.308 38.670 39.000 -0.037 0.000 0.984 231 F HN -0.011 nan 8.300 nan 0.000 0.472 232 A N -0.118 122.790 122.820 0.146 0.000 1.917 232 A HA -0.176 4.144 4.320 0.001 0.000 0.219 232 A C 2.333 179.896 177.584 -0.035 0.000 1.182 232 A CA 2.143 54.218 52.037 0.063 0.000 0.633 232 A CB -1.463 17.627 19.000 0.149 0.000 0.819 232 A HN 0.320 nan 8.150 nan 0.000 0.448 233 V N -0.022 119.898 119.914 0.009 0.000 2.261 233 V HA -0.264 3.857 4.120 0.001 0.000 0.246 233 V C 2.605 178.708 176.094 0.015 0.000 1.047 233 V CA 2.125 64.434 62.300 0.015 0.000 1.015 233 V CB -0.703 31.150 31.823 0.051 0.000 0.642 233 V HN 0.589 nan 8.190 nan 0.000 0.446 234 L N -0.788 120.399 121.223 -0.060 0.000 2.027 234 L HA -0.194 4.146 4.340 0.001 0.000 0.206 234 L C 2.649 179.408 176.870 -0.185 0.000 1.074 234 L CA 1.438 56.230 54.840 -0.080 0.000 0.745 234 L CB -0.731 41.260 42.059 -0.114 0.000 0.898 234 L HN 0.309 nan 8.230 nan 0.000 0.433 235 Q N 0.663 120.205 119.800 -0.429 0.000 2.112 235 Q HA -0.184 4.157 4.340 0.001 0.000 0.206 235 Q C 2.095 177.914 176.000 -0.303 0.000 0.987 235 Q CA 2.108 57.616 55.803 -0.492 0.000 0.858 235 Q CB -0.759 27.501 28.738 -0.796 0.000 0.905 235 Q HN 0.462 nan 8.270 nan 0.000 0.420 236 G N -1.240 107.419 108.800 -0.234 0.000 2.464 236 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 236 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 236 G C 1.220 175.943 174.900 -0.295 0.000 1.138 236 G CA 0.498 45.456 45.100 -0.237 0.000 0.793 236 G HN 0.425 nan 8.290 nan 0.000 0.539 237 H N -0.024 118.947 119.070 -0.165 0.000 2.389 237 H HA -0.010 4.546 4.556 0.001 0.000 0.299 237 H C 2.766 177.986 175.328 -0.180 0.000 1.081 237 H CA 1.161 57.120 56.048 -0.147 0.000 1.345 237 H CB -0.137 29.552 29.762 -0.121 0.000 1.393 237 H HN 0.177 nan 8.280 nan 0.000 0.520 238 V N 1.022 120.864 119.914 -0.120 0.000 2.237 238 V HA -0.222 3.898 4.120 0.001 0.000 0.245 238 V C 2.576 178.434 176.094 -0.394 0.000 1.046 238 V CA 2.409 64.578 62.300 -0.218 0.000 1.007 238 V CB -0.716 30.951 31.823 -0.260 0.000 0.638 238 V HN 0.590 nan 8.190 nan 0.000 0.445 239 T N -1.487 112.726 114.554 -0.569 0.000 3.284 239 T HA -0.014 4.337 4.350 0.001 0.000 0.252 239 T C 0.824 175.318 174.700 -0.343 0.000 1.144 239 T CA -0.086 61.573 62.100 -0.736 0.000 1.021 239 T CB -0.496 67.770 68.868 -1.004 0.000 0.984 239 T HN 0.324 nan 8.240 nan 0.000 0.545 240 R N 0.609 120.970 120.500 -0.232 0.000 2.537 240 R HA 0.249 4.589 4.340 0.001 0.000 0.280 240 R C 1.323 177.574 176.300 -0.082 0.000 1.058 240 R CA -0.317 55.697 56.100 -0.144 0.000 1.057 240 R CB 0.264 30.492 30.300 -0.120 0.000 0.973 240 R HN 0.324 nan 8.270 nan 0.000 0.438 241 L N 3.100 124.298 121.223 -0.042 0.000 2.051 241 L HA -0.273 4.067 4.340 0.001 0.000 0.214 241 L C 1.812 178.694 176.870 0.020 0.000 1.076 241 L CA 1.521 56.364 54.840 0.005 0.000 0.758 241 L CB -0.280 41.785 42.059 0.009 0.000 0.890 241 L HN 0.698 nan 8.230 nan 0.000 0.433 242 E N -0.062 120.142 120.200 0.007 0.000 2.233 242 E HA -0.214 4.136 4.350 0.001 0.000 0.199 242 E C 1.552 178.172 176.600 0.033 0.000 1.004 242 E CA 1.097 57.509 56.400 0.019 0.000 0.819 242 E CB -0.256 29.450 29.700 0.011 0.000 0.738 242 E HN 0.410 nan 8.360 nan 0.000 0.478 243 N N -0.332 118.380 118.700 0.020 0.000 2.236 243 N HA 0.018 4.759 4.740 0.001 0.000 0.196 243 N C -0.227 175.325 175.510 0.069 0.000 1.114 243 N CA 0.511 53.578 53.050 0.029 0.000 0.859 243 N CB 0.524 39.005 38.487 -0.011 0.000 0.982 243 N HN 0.236 nan 8.380 nan 0.000 0.493 244 T N -2.652 111.961 114.554 0.098 0.000 2.952 244 T HA 0.630 4.981 4.350 0.001 0.000 0.286 244 T C -0.235 174.610 174.700 0.241 0.000 1.024 244 T CA -0.827 61.395 62.100 0.204 0.000 1.029 244 T CB 2.395 71.411 68.868 0.247 0.000 1.094 244 T HN -0.215 nan 8.240 nan 0.000 0.515 245 V N 0.846 120.972 119.914 0.353 0.000 2.668 245 V HA 0.634 4.755 4.120 0.001 0.000 0.304 245 V C -0.684 175.675 176.094 0.442 0.000 1.071 245 V CA -1.004 61.505 62.300 0.349 0.000 0.894 245 V CB 1.821 33.859 31.823 0.358 0.000 1.008 245 V HN 1.066 nan 8.190 nan 0.000 0.425 246 R N 6.335 127.005 120.500 0.283 0.000 2.297 246 R HA 0.391 4.731 4.340 0.001 0.000 0.308 246 R C -1.211 175.219 176.300 0.217 0.000 1.029 246 R CA -0.500 55.742 56.100 0.237 0.000 0.929 246 R CB 0.973 31.327 30.300 0.091 0.000 1.046 246 R HN 0.794 nan 8.270 nan 0.000 0.461 247 W N 6.413 127.723 121.300 0.017 0.000 2.532 247 W HA 0.339 5.000 4.660 0.001 0.000 0.321 247 W C -0.924 175.411 176.519 -0.307 0.000 1.037 247 W CA -1.095 56.049 57.345 -0.336 0.000 1.220 247 W CB 1.344 30.417 29.460 -0.646 0.000 1.361 247 W HN 0.527 nan 8.180 nan 0.000 0.468 248 R N 5.125 125.183 120.500 -0.736 0.000 2.216 248 R HA 0.173 4.513 4.340 0.001 0.000 0.332 248 R C -0.877 175.089 176.300 -0.556 0.000 1.056 248 R CA -0.292 55.524 56.100 -0.473 0.000 0.901 248 R CB 0.468 30.536 30.300 -0.388 0.000 1.039 248 R HN 0.396 nan 8.270 nan 0.000 0.456 249 W N 3.104 124.410 121.300 0.010 0.000 2.218 249 W HA 0.196 4.857 4.660 0.001 0.000 0.326 249 W C 0.171 176.734 176.519 0.073 0.000 1.276 249 W CA -0.061 57.400 57.345 0.192 0.000 1.210 249 W CB 0.819 30.400 29.460 0.202 0.000 1.143 249 W HN 0.448 nan 8.180 nan 0.000 0.563 250 E N 1.567 121.981 120.200 0.357 0.000 2.212 250 E HA 0.535 4.885 4.350 0.001 0.000 0.268 250 E C -0.490 176.275 176.600 0.275 0.000 0.902 250 E CA -1.107 55.432 56.400 0.231 0.000 0.779 250 E CB 1.645 31.428 29.700 0.137 0.000 1.172 250 E HN 0.488 nan 8.360 nan 0.000 0.409 251 A N 1.684 124.611 122.820 0.179 0.000 2.591 251 A HA 0.284 4.604 4.320 0.001 0.000 0.244 251 A C 1.286 178.963 177.584 0.155 0.000 1.031 251 A CA 1.291 53.413 52.037 0.142 0.000 0.767 251 A CB -0.762 18.287 19.000 0.082 0.000 0.942 251 A HN 0.930 nan 8.150 nan 0.000 0.514 252 G N 2.195 111.088 108.800 0.155 0.000 2.217 252 G HA2 -0.216 3.744 3.960 0.001 0.000 0.246 252 G HA3 -0.216 3.744 3.960 0.001 0.000 0.246 252 G C 0.042 175.075 174.900 0.221 0.000 0.990 252 G CA 0.352 45.538 45.100 0.142 0.000 0.627 252 G HN 0.887 nan 8.290 nan 0.000 0.522 253 D N 0.362 120.974 120.400 0.352 0.000 2.472 253 D HA 0.438 5.079 4.640 0.001 0.000 0.237 253 D C 0.380 176.975 176.300 0.491 0.000 1.141 253 D CA 0.489 54.760 54.000 0.452 0.000 0.875 253 D CB 1.579 42.770 40.800 0.652 0.000 1.192 253 D HN 0.256 nan 8.370 nan 0.000 0.450 254 V N 1.373 121.508 119.914 0.369 0.000 2.588 254 V HA 0.715 4.835 4.120 0.001 0.000 0.304 254 V C -0.054 176.248 176.094 0.346 0.000 1.042 254 V CA -0.792 61.722 62.300 0.356 0.000 0.877 254 V CB 1.765 33.656 31.823 0.113 0.000 0.996 254 V HN 0.680 nan 8.190 nan 0.000 0.425 255 A N 5.879 128.970 122.820 0.451 0.000 2.374 255 A HA 0.966 5.286 4.320 0.001 0.000 0.317 255 A C -1.142 176.572 177.584 0.218 0.000 1.094 255 A CA -0.575 51.612 52.037 0.250 0.000 0.765 255 A CB 1.360 20.602 19.000 0.403 0.000 1.268 255 A HN 0.612 nan 8.150 nan 0.000 0.438 256 I N 1.122 121.708 120.570 0.027 0.000 2.534 256 I HA 0.457 4.628 4.170 0.001 0.000 0.288 256 I C -1.289 174.821 176.117 -0.012 0.000 1.077 256 I CA -0.186 61.092 61.300 -0.037 0.000 1.051 256 I CB 1.188 39.215 38.000 0.046 0.000 1.234 256 I HN 0.988 nan 8.210 nan 0.000 0.425 257 W N 4.150 125.407 121.300 -0.072 0.000 2.936 257 W HA 0.577 5.238 4.660 0.001 0.000 0.338 257 W C -0.682 175.862 176.519 0.042 0.000 1.121 257 W CA -0.925 56.379 57.345 -0.067 0.000 1.209 257 W CB 0.584 30.056 29.460 0.021 0.000 1.420 257 W HN 0.405 nan 8.180 nan 0.000 0.516 258 D N 2.241 122.808 120.400 0.278 0.000 2.383 258 D HA -0.012 4.629 4.640 0.001 0.000 0.245 258 D C 0.640 177.165 176.300 0.376 0.000 1.263 258 D CA 0.335 54.478 54.000 0.239 0.000 0.936 258 D CB 0.379 41.303 40.800 0.208 0.000 1.053 258 D HN 0.600 nan 8.370 nan 0.000 0.507 259 N N 3.108 122.026 118.700 0.364 0.000 2.459 259 N HA -0.062 4.678 4.740 0.001 0.000 0.181 259 N C 1.296 177.031 175.510 0.375 0.000 1.046 259 N CA 0.667 53.996 53.050 0.466 0.000 0.904 259 N CB 0.190 38.908 38.487 0.386 0.000 0.964 259 N HN 0.334 nan 8.380 nan 0.000 0.444 260 R N -0.875 119.802 120.500 0.294 0.000 2.235 260 R HA 0.123 4.464 4.340 0.001 0.000 0.213 260 R C 0.485 176.931 176.300 0.244 0.000 1.059 260 R CA 1.075 57.316 56.100 0.234 0.000 0.997 260 R CB 0.223 30.516 30.300 -0.012 0.000 0.884 260 R HN 0.142 nan 8.270 nan 0.000 0.462 261 A N 0.609 123.594 122.820 0.274 0.000 2.569 261 A HA 0.164 4.485 4.320 0.001 0.000 0.284 261 A C -0.142 177.571 177.584 0.214 0.000 0.948 261 A CA -0.406 51.766 52.037 0.225 0.000 1.007 261 A CB 0.470 19.605 19.000 0.224 0.000 1.232 261 A HN 0.176 nan 8.150 nan 0.000 0.530 262 T N -2.909 111.804 114.554 0.265 0.000 2.864 262 T HA 0.715 5.065 4.350 0.001 0.000 0.299 262 T C -0.771 174.080 174.700 0.253 0.000 1.166 262 T CA -0.632 61.637 62.100 0.281 0.000 1.007 262 T CB 1.632 70.740 68.868 0.400 0.000 1.219 262 T HN 0.214 nan 8.240 nan 0.000 0.506 263 Q N 0.463 120.398 119.800 0.224 0.000 2.359 263 Q HA 0.579 4.920 4.340 0.001 0.000 0.275 263 Q C -0.577 175.557 176.000 0.223 0.000 1.082 263 Q CA -1.118 54.794 55.803 0.182 0.000 0.849 263 Q CB 1.736 30.592 28.738 0.195 0.000 1.377 263 Q HN 0.898 nan 8.270 nan 0.000 0.452 264 H N -1.205 117.756 119.070 -0.182 0.000 2.943 264 H HA 0.520 5.076 4.556 0.001 0.000 0.323 264 H C -1.754 173.176 175.328 -0.664 0.000 1.296 264 H CA -0.828 54.878 56.048 -0.570 0.000 1.155 264 H CB 1.546 30.513 29.762 -1.325 0.000 1.882 264 H HN 0.830 nan 8.280 nan 0.000 0.553 265 Y N 0.199 119.909 120.300 -0.984 0.000 2.399 265 Y HA 0.525 5.075 4.550 0.001 0.000 0.327 265 Y C -1.714 173.813 175.900 -0.622 0.000 1.111 265 Y CA -0.800 56.734 58.100 -0.944 0.000 1.047 265 Y CB 1.709 39.101 38.460 -1.780 0.000 1.259 265 Y HN 0.996 nan 8.280 nan 0.000 0.434 266 A N 5.880 128.567 122.820 -0.222 0.000 2.260 266 A HA 0.562 4.883 4.320 0.001 0.000 0.312 266 A C -0.964 176.651 177.584 0.052 0.000 1.321 266 A CA -0.571 51.416 52.037 -0.084 0.000 0.928 266 A CB 0.152 19.064 19.000 -0.146 0.000 1.158 266 A HN 0.556 nan 8.150 nan 0.000 0.542 267 V N 3.289 123.306 119.914 0.171 0.000 2.446 267 V HA 0.028 4.148 4.120 0.001 0.000 0.276 267 V C 0.437 176.647 176.094 0.194 0.000 1.030 267 V CA 0.071 62.494 62.300 0.205 0.000 1.033 267 V CB 0.701 32.592 31.823 0.113 0.000 0.993 267 V HN 0.862 nan 8.190 nan 0.000 0.477 268 D N 4.502 124.961 120.400 0.098 0.000 2.631 268 D HA 0.139 4.779 4.640 0.001 0.000 0.227 268 D C 0.433 176.664 176.300 -0.115 0.000 1.146 268 D CA -0.495 53.475 54.000 -0.049 0.000 1.009 268 D CB 0.334 41.056 40.800 -0.130 0.000 1.057 268 D HN 0.726 nan 8.370 nan 0.000 0.509 269 D N 0.489 120.886 120.400 -0.004 0.000 2.535 269 D HA -0.040 4.600 4.640 0.001 0.000 0.229 269 D C 0.560 176.872 176.300 0.021 0.000 1.238 269 D CA -0.282 53.714 54.000 -0.007 0.000 0.824 269 D CB -1.001 39.836 40.800 0.062 0.000 1.045 269 D HN 0.487 nan 8.370 nan 0.000 0.500 270 Y N -1.244 119.060 120.300 0.006 0.000 2.507 270 Y HA 0.570 5.120 4.550 0.001 0.000 0.254 270 Y C 1.331 177.233 175.900 0.003 0.000 1.171 270 Y CA -0.658 57.447 58.100 0.008 0.000 1.238 270 Y CB 0.093 38.561 38.460 0.014 0.000 1.148 270 Y HN 0.079 nan 8.280 nan 0.000 0.525 271 G N 1.523 110.196 108.800 -0.212 0.000 2.527 271 G HA2 -0.377 3.583 3.960 0.001 0.000 0.268 271 G HA3 -0.377 3.583 3.960 0.001 0.000 0.268 271 G C 0.821 175.678 174.900 -0.071 0.000 1.175 271 G CA 0.767 45.804 45.100 -0.104 0.000 0.962 271 G HN 0.856 nan 8.290 nan 0.000 0.560 272 T N -0.967 113.598 114.554 0.019 0.000 3.122 272 T HA 0.401 4.751 4.350 0.001 0.000 0.250 272 T C 0.902 175.674 174.700 0.120 0.000 1.067 272 T CA 1.088 63.220 62.100 0.053 0.000 0.966 272 T CB 0.079 68.964 68.868 0.027 0.000 1.002 272 T HN 0.714 nan 8.240 nan 0.000 0.542 273 Q N 2.586 122.497 119.800 0.185 0.000 2.300 273 Q HA 0.186 4.527 4.340 0.001 0.000 0.280 273 Q C -2.475 173.637 176.000 0.186 0.000 1.033 273 Q CA -1.494 54.412 55.803 0.172 0.000 0.903 273 Q CB 0.061 28.899 28.738 0.168 0.000 1.195 273 Q HN 0.240 nan 8.270 nan 0.000 0.386 274 P HA -0.053 nan 4.420 nan 0.000 0.262 274 P C -0.956 176.312 177.300 -0.053 0.000 1.182 274 P CA 0.537 63.661 63.100 0.040 0.000 0.761 274 P CB 0.476 32.188 31.700 0.019 0.000 0.795 275 R N 4.304 124.766 120.500 -0.065 0.000 2.502 275 R HA 0.433 4.773 4.340 0.001 0.000 0.298 275 R C -1.282 174.955 176.300 -0.105 0.000 1.018 275 R CA -0.453 55.529 56.100 -0.196 0.000 0.899 275 R CB 0.850 30.854 30.300 -0.494 0.000 1.181 275 R HN 0.387 nan 8.270 nan 0.000 0.444 276 I N 6.240 126.747 120.570 -0.105 0.000 2.410 276 I HA 0.325 4.495 4.170 0.001 0.000 0.286 276 I C 0.070 176.117 176.117 -0.116 0.000 1.009 276 I CA -0.963 60.291 61.300 -0.077 0.000 1.111 276 I CB 1.402 39.378 38.000 -0.039 0.000 1.262 276 I HN 0.349 nan 8.210 nan 0.000 0.443 277 V N 4.081 123.924 119.914 -0.118 0.000 2.864 277 V HA 0.717 4.837 4.120 0.001 0.000 0.314 277 V C -0.416 175.645 176.094 -0.054 0.000 1.073 277 V CA -0.909 61.301 62.300 -0.149 0.000 0.956 277 V CB 2.586 34.253 31.823 -0.259 0.000 1.023 277 V HN 0.757 nan 8.190 nan 0.000 0.435 278 R N 2.047 122.528 120.500 -0.031 0.000 2.561 278 R HA 0.671 5.011 4.340 0.001 0.000 0.297 278 R C -0.847 175.479 176.300 0.043 0.000 0.969 278 R CA -0.723 55.388 56.100 0.019 0.000 0.879 278 R CB 2.788 33.099 30.300 0.018 0.000 1.178 278 R HN 0.880 nan 8.270 nan 0.000 0.445 279 R N 2.310 122.853 120.500 0.071 0.000 2.599 279 R HA 0.514 4.854 4.340 0.001 0.000 0.295 279 R C -1.372 174.967 176.300 0.065 0.000 0.963 279 R CA -0.600 55.547 56.100 0.078 0.000 0.883 279 R CB 1.838 32.225 30.300 0.145 0.000 1.171 279 R HN 0.343 nan 8.270 nan 0.000 0.450 280 V N 3.490 123.413 119.914 0.015 0.000 2.487 280 V HA 0.379 4.499 4.120 0.001 0.000 0.298 280 V C -0.154 175.896 176.094 -0.075 0.000 1.028 280 V CA -0.669 61.629 62.300 -0.004 0.000 0.860 280 V CB 1.977 33.786 31.823 -0.023 0.000 0.991 280 V HN 0.979 nan 8.190 nan 0.000 0.427 281 T N 3.657 118.175 114.554 -0.060 0.000 2.929 281 T HA 0.795 5.145 4.350 0.001 0.000 0.284 281 T C -0.557 174.051 174.700 -0.153 0.000 1.014 281 T CA -0.702 61.340 62.100 -0.098 0.000 1.051 281 T CB 1.456 70.307 68.868 -0.028 0.000 1.028 281 T HN 0.341 nan 8.240 nan 0.000 0.485 282 L N 1.807 122.933 121.223 -0.162 0.000 2.317 282 L HA 0.637 4.978 4.340 0.001 0.000 0.281 282 L C 0.887 177.671 176.870 -0.143 0.000 1.024 282 L CA -1.478 53.254 54.840 -0.181 0.000 0.810 282 L CB 1.345 43.292 42.059 -0.187 0.000 1.240 282 L HN 0.958 nan 8.230 nan 0.000 0.427 283 A N 2.113 124.845 122.820 -0.148 0.000 2.587 283 A HA 0.427 4.748 4.320 0.001 0.000 0.233 283 A C 0.553 178.061 177.584 -0.126 0.000 1.049 283 A CA 0.629 52.593 52.037 -0.122 0.000 0.754 283 A CB -0.074 18.859 19.000 -0.112 0.000 0.977 283 A HN 0.850 nan 8.150 nan 0.000 0.509 284 G N 1.308 110.025 108.800 -0.139 0.000 2.537 284 G HA2 0.577 4.537 3.960 0.001 0.000 0.323 284 G HA3 0.577 4.537 3.960 0.001 0.000 0.323 284 G C -0.595 174.186 174.900 -0.198 0.000 1.207 284 G CA -0.658 44.332 45.100 -0.183 0.000 0.976 284 G HN 0.751 nan 8.290 nan 0.000 0.487 285 E N -1.002 119.068 120.200 -0.217 0.000 2.405 285 E HA 0.379 4.729 4.350 0.001 0.000 0.253 285 E C 0.064 176.531 176.600 -0.220 0.000 1.257 285 E CA -0.573 55.716 56.400 -0.185 0.000 0.960 285 E CB 0.606 30.206 29.700 -0.166 0.000 1.077 285 E HN 0.185 nan 8.360 nan 0.000 0.512 286 V N 2.530 122.354 119.914 -0.151 0.000 2.455 286 V HA 0.180 4.300 4.120 0.001 0.000 0.273 286 V C -2.074 173.938 176.094 -0.137 0.000 1.045 286 V CA -1.561 60.666 62.300 -0.122 0.000 0.976 286 V CB 0.364 32.157 31.823 -0.049 0.000 0.993 286 V HN 0.536 nan 8.190 nan 0.000 0.475 287 P HA 0.095 nan 4.420 nan 0.000 0.265 287 P C -0.748 176.511 177.300 -0.068 0.000 1.187 287 P CA 0.160 63.177 63.100 -0.139 0.000 0.766 287 P CB 0.411 32.046 31.700 -0.109 0.000 0.820 288 V N 3.318 123.182 119.914 -0.083 0.000 2.409 288 V HA 0.539 4.659 4.120 0.001 0.000 0.291 288 V C 0.969 177.013 176.094 -0.084 0.000 1.020 288 V CA -0.557 61.709 62.300 -0.056 0.000 0.848 288 V CB 1.296 33.091 31.823 -0.046 0.000 0.990 288 V HN 0.730 nan 8.190 nan 0.000 0.430 289 G N 2.473 111.219 108.800 -0.091 0.000 2.653 289 G HA2 0.338 4.299 3.960 0.001 0.000 0.265 289 G HA3 0.338 4.299 3.960 0.001 0.000 0.265 289 G C 1.075 175.932 174.900 -0.071 0.000 1.237 289 G CA -0.278 44.745 45.100 -0.130 0.000 0.946 289 G HN 0.508 nan 8.290 nan 0.000 0.522 290 V N 0.747 120.618 119.914 -0.071 0.000 2.594 290 V HA -0.087 4.034 4.120 0.001 0.000 0.253 290 V C 1.732 177.826 176.094 -0.001 0.000 1.069 290 V CA 2.278 64.553 62.300 -0.042 0.000 1.082 290 V CB -0.396 31.407 31.823 -0.034 0.000 0.680 290 V HN 0.863 nan 8.190 nan 0.000 0.469 291 D N -1.319 119.094 120.400 0.023 0.000 2.670 291 D HA 0.246 4.887 4.640 0.001 0.000 0.255 291 D C 1.333 177.664 176.300 0.051 0.000 1.286 291 D CA 0.454 54.481 54.000 0.045 0.000 0.830 291 D CB 0.339 41.182 40.800 0.072 0.000 1.065 291 D HN 0.328 nan 8.370 nan 0.000 0.486 292 G N -0.847 107.973 108.800 0.033 0.000 2.220 292 G HA2 -0.363 3.598 3.960 0.001 0.000 0.269 292 G HA3 -0.363 3.598 3.960 0.001 0.000 0.269 292 G C 0.674 175.614 174.900 0.067 0.000 0.977 292 G CA 0.837 45.959 45.100 0.036 0.000 0.634 292 G HN 0.927 nan 8.290 nan 0.000 0.539 293 Q N -0.091 119.779 119.800 0.117 0.000 2.474 293 Q HA 0.705 5.045 4.340 0.001 0.000 0.256 293 Q C 0.478 176.593 176.000 0.191 0.000 1.048 293 Q CA 0.869 56.799 55.803 0.211 0.000 0.922 293 Q CB 0.318 29.306 28.738 0.416 0.000 1.288 293 Q HN 1.096 nan 8.270 nan 0.000 0.484 294 L N 0.461 121.834 121.223 0.250 0.000 2.354 294 L HA 0.569 4.910 4.340 0.001 0.000 0.264 294 L C 0.132 177.182 176.870 0.301 0.000 1.008 294 L CA -1.239 53.710 54.840 0.181 0.000 0.819 294 L CB 2.563 44.685 42.059 0.104 0.000 1.339 294 L HN 0.800 nan 8.230 nan 0.000 0.420 295 S N 0.328 116.154 115.700 0.209 0.000 2.593 295 S HA 0.698 5.168 4.470 0.001 0.000 0.269 295 S C 0.152 174.834 174.600 0.137 0.000 1.334 295 S CA -0.644 57.695 58.200 0.232 0.000 1.015 295 S CB 1.041 64.299 63.200 0.096 0.000 0.912 295 S HN 0.687 nan 8.310 nan 0.000 0.541 296 R N 0.664 121.219 120.500 0.091 0.000 2.514 296 R HA 0.608 4.948 4.340 0.001 0.000 0.296 296 R C -0.355 175.953 176.300 0.013 0.000 1.012 296 R CA -0.814 55.311 56.100 0.042 0.000 0.897 296 R CB -0.072 30.244 30.300 0.026 0.000 1.184 296 R HN 0.697 nan 8.270 nan 0.000 0.440 297 T N 1.996 116.565 114.554 0.025 0.000 2.928 297 T HA 0.197 4.547 4.350 0.001 0.000 0.305 297 T C 1.334 176.055 174.700 0.036 0.000 1.035 297 T CA 1.411 63.542 62.100 0.052 0.000 1.145 297 T CB 0.952 69.870 68.868 0.084 0.000 0.963 297 T HN 0.834 nan 8.240 nan 0.000 0.545 298 T N -1.216 113.365 114.554 0.045 0.000 3.043 298 T HA 0.500 4.850 4.350 0.001 0.000 0.272 298 T C 0.497 175.208 174.700 0.018 0.000 0.990 298 T CA -0.299 61.816 62.100 0.025 0.000 0.897 298 T CB 0.195 69.076 68.868 0.021 0.000 1.111 298 T HN 0.795 nan 8.240 nan 0.000 0.529 299 R N -0.317 120.195 120.500 0.021 0.000 2.561 299 R HA 0.880 5.220 4.340 0.001 0.000 0.266 299 R C -0.826 175.423 176.300 -0.085 0.000 1.091 299 R CA -0.306 55.782 56.100 -0.019 0.000 0.927 299 R CB 0.322 30.622 30.300 -0.001 0.000 1.240 299 R HN 0.765 nan 8.270 nan 0.000 0.449 300 K N 0.000 120.299 120.400 -0.169 0.000 2.780 300 K HA 0.000 4.320 4.320 0.001 0.000 0.191 300 K CA 0.000 56.063 56.287 -0.373 0.000 0.838 300 K CB 0.000 32.305 32.500 -0.326 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543