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 1c3x_1_B DATA FIRST_RESID 9 DATA SEQUENCE PPLDDPATDP FLVARAAADH IAQATGVEGH DMALVLGSGW GGAAELLGEV DATA SEQUENCE VAEVPTHEIP GFSXXXXXXX XSVTRSIRVE RADGSVRHAL VLGSRTHLYE DATA SEQUENCE GKGVRAVVHG VRTAAATGAE TLILTNGCGG LNQEWGAGTP VLLSDHINLT DATA SEQUENCE ARSPLEGPTF VDLTDVYSPR LRELAHRVDP TLPEGVYAQF PGPHYETPAE DATA SEQUENCE VRMAGILGAD LVGMSTTLEA IAARHCGLEV LGVSLVTNLA AGISPTPLSH DATA SEQUENCE AEVIEAGQAA GPRISALLAD IAKR 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.268 177.300 -0.053 0.000 1.155 9 P CA 0.000 63.080 63.100 -0.034 0.000 0.800 9 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 10 P HA 0.066 nan 4.420 nan 0.000 0.266 10 P C 0.865 178.108 177.300 -0.095 0.000 1.215 10 P CA -0.405 62.649 63.100 -0.077 0.000 0.763 10 P CB 1.154 32.818 31.700 -0.059 0.000 0.806 11 L N 3.769 124.906 121.223 -0.143 0.000 2.137 11 L HA -0.224 4.112 4.340 -0.007 0.000 0.213 11 L C 1.461 178.254 176.870 -0.128 0.000 1.085 11 L CA 2.038 56.777 54.840 -0.169 0.000 0.760 11 L CB -0.952 40.934 42.059 -0.288 0.000 0.893 11 L HN 0.273 nan 8.230 nan 0.000 0.434 12 D N -0.608 119.726 120.400 -0.110 0.000 2.178 12 D HA -0.148 4.488 4.640 -0.007 0.000 0.201 12 D C 0.743 177.007 176.300 -0.060 0.000 0.980 12 D CA 0.943 54.895 54.000 -0.080 0.000 0.842 12 D CB -0.306 40.455 40.800 -0.066 0.000 0.948 12 D HN 0.359 nan 8.370 nan 0.000 0.472 13 D N 0.288 120.655 120.400 -0.055 0.000 2.342 13 D HA -0.017 4.619 4.640 -0.007 0.000 0.260 13 D C -1.384 174.894 176.300 -0.037 0.000 1.278 13 D CA -1.587 52.389 54.000 -0.040 0.000 0.910 13 D CB 1.254 42.033 40.800 -0.036 0.000 1.079 13 D HN 0.062 nan 8.370 nan 0.000 0.496 14 P HA -0.214 nan 4.420 nan 0.000 0.218 14 P C 0.932 178.222 177.300 -0.017 0.000 1.146 14 P CA 0.915 64.000 63.100 -0.025 0.000 0.820 14 P CB 0.278 31.966 31.700 -0.020 0.000 0.778 15 A N -0.552 122.258 122.820 -0.015 0.000 2.014 15 A HA -0.003 4.313 4.320 -0.007 0.000 0.218 15 A C 1.328 178.908 177.584 -0.006 0.000 1.163 15 A CA 0.890 52.922 52.037 -0.009 0.000 0.652 15 A CB -1.483 17.511 19.000 -0.009 0.000 0.808 15 A HN 0.187 nan 8.150 nan 0.000 0.449 16 T N 1.579 116.124 114.554 -0.015 0.000 2.928 16 T HA 0.178 4.524 4.350 -0.007 0.000 0.305 16 T C -0.293 174.406 174.700 -0.002 0.000 1.035 16 T CA 0.161 62.252 62.100 -0.015 0.000 1.145 16 T CB 0.536 69.382 68.868 -0.037 0.000 0.963 16 T HN 0.312 nan 8.240 nan 0.000 0.545 17 D N 3.898 124.310 120.400 0.021 0.000 2.347 17 D HA 0.197 4.832 4.640 -0.007 0.000 0.235 17 D C -1.010 175.317 176.300 0.045 0.000 1.149 17 D CA -2.463 51.579 54.000 0.069 0.000 0.850 17 D CB 1.396 42.256 40.800 0.099 0.000 1.061 17 D HN 0.160 nan 8.370 nan 0.000 0.487 18 P HA -0.164 nan 4.420 nan 0.000 0.216 18 P C 1.249 178.403 177.300 -0.243 0.000 1.150 18 P CA 0.986 63.969 63.100 -0.195 0.000 0.837 18 P CB 0.019 31.502 31.700 -0.361 0.000 0.786 19 F N -0.628 119.332 119.950 0.016 0.000 2.456 19 F HA -0.018 4.509 4.527 0.001 0.000 0.298 19 F C 2.541 178.349 175.800 0.014 0.000 1.104 19 F CA 0.422 58.432 58.000 0.018 0.000 1.435 19 F CB -1.040 37.973 39.000 0.021 0.000 1.078 19 F HN -0.155 nan 8.300 nan 0.000 0.546 20 L N 0.015 121.339 121.223 0.168 0.000 2.109 20 L HA -0.076 4.260 4.340 -0.007 0.000 0.207 20 L C 2.105 179.014 176.870 0.064 0.000 1.086 20 L CA 1.359 56.260 54.840 0.101 0.000 0.760 20 L CB -0.545 41.558 42.059 0.075 0.000 0.910 20 L HN 0.030 nan 8.230 nan 0.000 0.437 21 V N -0.008 119.933 119.914 0.045 0.000 2.591 21 V HA -0.097 4.019 4.120 -0.007 0.000 0.249 21 V C 2.860 179.013 176.094 0.098 0.000 1.053 21 V CA 1.148 63.479 62.300 0.052 0.000 1.068 21 V CB -1.006 30.823 31.823 0.010 0.000 0.689 21 V HN 0.473 nan 8.190 nan 0.000 0.462 22 A N 0.012 122.859 122.820 0.044 0.000 1.930 22 A HA -0.172 4.144 4.320 -0.007 0.000 0.217 22 A C 2.393 179.983 177.584 0.010 0.000 1.175 22 A CA 1.338 53.341 52.037 -0.057 0.000 0.627 22 A CB -0.466 18.473 19.000 -0.103 0.000 0.815 22 A HN 0.325 nan 8.150 nan 0.000 0.443 23 R N 0.052 120.585 120.500 0.055 0.000 2.080 23 R HA -0.130 4.206 4.340 -0.007 0.000 0.236 23 R C 2.342 178.677 176.300 0.058 0.000 1.137 23 R CA 1.860 57.996 56.100 0.060 0.000 0.943 23 R CB -1.113 29.227 30.300 0.067 0.000 0.846 23 R HN 0.463 nan 8.270 nan 0.000 0.431 24 A N 0.283 123.139 122.820 0.059 0.000 2.019 24 A HA -0.046 4.270 4.320 -0.007 0.000 0.219 24 A C 2.314 179.954 177.584 0.093 0.000 1.164 24 A CA 1.749 53.824 52.037 0.063 0.000 0.644 24 A CB -0.504 18.521 19.000 0.042 0.000 0.805 24 A HN 0.452 nan 8.150 nan 0.000 0.449 25 A N 0.116 122.996 122.820 0.099 0.000 1.841 25 A HA 0.185 4.501 4.320 -0.007 0.000 0.214 25 A C 2.558 180.225 177.584 0.139 0.000 1.195 25 A CA 2.088 54.217 52.037 0.153 0.000 0.611 25 A CB -1.305 17.764 19.000 0.115 0.000 0.835 25 A HN 1.128 nan 8.150 nan 0.000 0.443 26 A N 0.247 123.114 122.820 0.079 0.000 1.927 26 A HA -0.283 4.033 4.320 -0.007 0.000 0.220 26 A C 1.676 179.307 177.584 0.079 0.000 1.185 26 A CA 2.330 54.406 52.037 0.066 0.000 0.639 26 A CB -0.856 18.172 19.000 0.047 0.000 0.820 26 A HN 0.504 nan 8.150 nan 0.000 0.451 27 D N -2.084 118.367 120.400 0.086 0.000 2.219 27 D HA -0.070 4.566 4.640 -0.007 0.000 0.205 27 D C 1.695 178.060 176.300 0.107 0.000 0.970 27 D CA 1.547 55.594 54.000 0.079 0.000 0.851 27 D CB -0.414 40.428 40.800 0.070 0.000 0.943 27 D HN 0.746 nan 8.370 nan 0.000 0.488 28 H N 0.374 119.462 119.070 0.028 0.000 2.307 28 H HA 0.103 4.655 4.556 -0.007 0.000 0.303 28 H C 2.036 177.372 175.328 0.014 0.000 1.073 28 H CA 1.072 57.133 56.048 0.021 0.000 1.338 28 H CB -0.292 29.489 29.762 0.031 0.000 1.389 28 H HN 0.011 nan 8.280 nan 0.000 0.503 29 I N 0.265 120.867 120.570 0.053 0.000 2.248 29 I HA -0.315 3.851 4.170 -0.007 0.000 0.248 29 I C 2.584 178.695 176.117 -0.010 0.000 1.107 29 I CA 1.203 62.490 61.300 -0.022 0.000 1.373 29 I CB -0.453 37.548 38.000 0.001 0.000 1.055 29 I HN 0.429 nan 8.210 nan 0.000 0.418 30 A N -0.201 122.631 122.820 0.021 0.000 1.897 30 A HA -0.244 4.072 4.320 -0.007 0.000 0.215 30 A C 2.333 179.897 177.584 -0.033 0.000 1.181 30 A CA 1.491 53.537 52.037 0.015 0.000 0.620 30 A CB -0.593 18.417 19.000 0.017 0.000 0.821 30 A HN 0.498 nan 8.150 nan 0.000 0.443 31 Q N -0.447 119.320 119.800 -0.055 0.000 2.079 31 Q HA -0.089 4.247 4.340 -0.007 0.000 0.200 31 Q C 2.086 178.015 176.000 -0.117 0.000 0.974 31 Q CA 1.441 57.200 55.803 -0.074 0.000 0.840 31 Q CB -0.267 28.435 28.738 -0.061 0.000 0.898 31 Q HN 0.567 nan 8.270 nan 0.000 0.430 32 A N 0.171 122.867 122.820 -0.207 0.000 2.066 32 A HA -0.083 4.233 4.320 -0.007 0.000 0.218 32 A C 1.949 179.466 177.584 -0.110 0.000 1.157 32 A CA 1.601 53.511 52.037 -0.212 0.000 0.670 32 A CB -0.332 18.449 19.000 -0.366 0.000 0.804 32 A HN 0.610 nan 8.150 nan 0.000 0.453 33 T N -5.778 108.735 114.554 -0.069 0.000 2.990 33 T HA 0.404 4.750 4.350 -0.007 0.000 0.250 33 T C 1.454 176.140 174.700 -0.023 0.000 1.041 33 T CA 1.125 63.215 62.100 -0.017 0.000 1.010 33 T CB 0.170 69.070 68.868 0.053 0.000 1.003 33 T HN 1.579 nan 8.240 nan 0.000 0.499 34 G N 0.948 109.722 108.800 -0.044 0.000 2.155 34 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.257 34 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.257 34 G C 0.028 174.871 174.900 -0.096 0.000 0.983 34 G CA 0.142 45.209 45.100 -0.055 0.000 0.676 34 G HN 0.780 nan 8.290 nan 0.000 0.528 35 V N 0.919 120.762 119.914 -0.117 0.000 2.313 35 V HA 0.292 4.407 4.120 -0.007 0.000 0.278 35 V C 1.306 177.265 176.094 -0.224 0.000 1.017 35 V CA -0.004 62.127 62.300 -0.281 0.000 0.823 35 V CB 1.329 32.887 31.823 -0.443 0.000 1.010 35 V HN 0.481 nan 8.190 nan 0.000 0.443 36 E N 3.594 123.669 120.200 -0.208 0.000 2.118 36 E HA -0.021 4.325 4.350 -0.007 0.000 0.195 36 E C 1.014 177.549 176.600 -0.108 0.000 0.992 36 E CA 1.183 57.508 56.400 -0.124 0.000 0.804 36 E CB 0.244 29.880 29.700 -0.107 0.000 0.741 36 E HN 0.771 nan 8.360 nan 0.000 0.458 37 G N -0.624 108.056 108.800 -0.200 0.000 2.718 37 G HA2 0.426 4.382 3.960 -0.007 0.000 0.295 37 G HA3 0.426 4.382 3.960 -0.007 0.000 0.295 37 G C -1.695 173.050 174.900 -0.258 0.000 1.421 37 G CA -0.759 44.272 45.100 -0.115 0.000 0.902 37 G HN -0.013 nan 8.290 nan 0.000 0.501 38 H N -0.368 118.688 119.070 -0.024 0.000 2.595 38 H HA 0.471 5.024 4.556 -0.005 0.000 0.346 38 H C 0.122 175.470 175.328 0.034 0.000 1.181 38 H CA -0.607 55.456 56.048 0.025 0.000 1.242 38 H CB 2.270 32.049 29.762 0.029 0.000 1.652 38 H HN 0.383 nan 8.280 nan 0.000 0.548 39 D N 0.313 120.806 120.400 0.156 0.000 2.422 39 D HA 0.057 4.693 4.640 -0.007 0.000 0.218 39 D C 0.412 176.755 176.300 0.072 0.000 1.047 39 D CA 0.638 54.691 54.000 0.088 0.000 0.885 39 D CB 0.844 41.685 40.800 0.068 0.000 1.035 39 D HN 0.500 nan 8.370 nan 0.000 0.502 40 M N -0.776 118.877 119.600 0.087 0.000 2.569 40 M HA 0.739 5.215 4.480 -0.007 0.000 0.279 40 M C -2.041 174.281 176.300 0.037 0.000 1.253 40 M CA -1.026 54.300 55.300 0.044 0.000 0.867 40 M CB 3.219 35.833 32.600 0.023 0.000 1.727 40 M HN -0.218 nan 8.290 nan 0.000 0.467 41 A N 2.292 125.112 122.820 -0.000 0.000 2.414 41 A HA 0.889 5.205 4.320 -0.007 0.000 0.306 41 A C -1.797 175.761 177.584 -0.044 0.000 1.054 41 A CA -0.682 51.339 52.037 -0.027 0.000 0.724 41 A CB 1.777 20.754 19.000 -0.039 0.000 1.267 41 A HN 0.760 nan 8.150 nan 0.000 0.418 42 L N 1.365 122.555 121.223 -0.054 0.000 2.362 42 L HA 0.575 4.911 4.340 -0.007 0.000 0.275 42 L C -0.537 176.285 176.870 -0.081 0.000 0.998 42 L CA -0.496 54.298 54.840 -0.076 0.000 0.820 42 L CB 2.117 44.136 42.059 -0.068 0.000 1.270 42 L HN 0.387 nan 8.230 nan 0.000 0.415 43 V N 4.653 124.500 119.914 -0.111 0.000 2.294 43 V HA 0.338 4.453 4.120 -0.007 0.000 0.272 43 V C 0.040 176.049 176.094 -0.141 0.000 1.027 43 V CA -0.464 61.774 62.300 -0.103 0.000 0.823 43 V CB 0.978 32.738 31.823 -0.106 0.000 1.030 43 V HN 0.491 nan 8.190 nan 0.000 0.457 44 L N 5.159 126.337 121.223 -0.075 0.000 2.315 44 L HA 0.524 4.860 4.340 -0.007 0.000 0.283 44 L C 1.138 178.036 176.870 0.046 0.000 1.089 44 L CA 0.255 55.079 54.840 -0.027 0.000 0.833 44 L CB 0.479 42.587 42.059 0.081 0.000 1.170 44 L HN 0.685 nan 8.230 nan 0.000 0.442 45 G N 1.641 110.470 108.800 0.048 0.000 2.568 45 G HA2 0.257 4.213 3.960 -0.007 0.000 0.293 45 G HA3 0.257 4.213 3.960 -0.007 0.000 0.293 45 G C -0.336 174.807 174.900 0.406 0.000 1.347 45 G CA -0.603 44.615 45.100 0.197 0.000 1.039 45 G HN 0.496 nan 8.290 nan 0.000 0.523 46 S N -0.386 115.518 115.700 0.341 0.000 2.811 46 S HA 0.346 4.812 4.470 -0.007 0.000 0.325 46 S C 1.369 176.117 174.600 0.247 0.000 1.224 46 S CA 1.260 59.627 58.200 0.278 0.000 1.125 46 S CB -0.061 63.286 63.200 0.246 0.000 0.867 46 S HN 1.919 nan 8.310 nan 0.000 0.512 47 G N 3.383 112.260 108.800 0.129 0.000 2.259 47 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.217 47 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.217 47 G C 0.361 175.141 174.900 -0.199 0.000 1.001 47 G CA -0.074 44.974 45.100 -0.087 0.000 0.627 47 G HN 0.701 nan 8.290 nan 0.000 0.501 48 W N 1.665 122.981 121.300 0.027 0.000 3.278 48 W HA 0.490 5.146 4.660 -0.007 0.000 0.308 48 W C 2.107 178.635 176.519 0.015 0.000 1.253 48 W CA 0.250 57.605 57.345 0.016 0.000 1.759 48 W CB -0.294 29.173 29.460 0.011 0.000 1.093 48 W HN 0.383 nan 8.180 nan 0.000 0.648 49 G N 1.122 110.035 108.800 0.190 0.000 2.773 49 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.224 49 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.224 49 G C 1.525 176.480 174.900 0.091 0.000 1.078 49 G CA 1.369 46.544 45.100 0.124 0.000 0.724 49 G HN 0.445 nan 8.290 nan 0.000 0.620 50 G N -1.066 107.783 108.800 0.081 0.000 3.596 50 G HA2 0.436 4.392 3.960 -0.007 0.000 0.274 50 G HA3 0.436 4.392 3.960 -0.007 0.000 0.274 50 G C 1.240 176.184 174.900 0.073 0.000 1.007 50 G CA 0.960 46.095 45.100 0.058 0.000 0.825 50 G HN 0.531 nan 8.290 nan 0.000 0.508 51 A N 0.316 123.214 122.820 0.129 0.000 2.216 51 A HA 0.477 4.793 4.320 -0.007 0.000 0.214 51 A C 2.092 179.752 177.584 0.127 0.000 1.160 51 A CA 1.626 53.768 52.037 0.175 0.000 0.725 51 A CB -0.023 19.210 19.000 0.389 0.000 0.784 51 A HN 0.752 nan 8.150 nan 0.000 0.472 52 A N -0.908 121.965 122.820 0.088 0.000 2.470 52 A HA 0.326 4.641 4.320 -0.007 0.000 0.251 52 A C 1.258 178.865 177.584 0.038 0.000 1.245 52 A CA 0.122 52.193 52.037 0.056 0.000 0.932 52 A CB 0.097 19.123 19.000 0.042 0.000 1.037 52 A HN 0.265 nan 8.150 nan 0.000 0.522 53 E N 0.435 120.659 120.200 0.039 0.000 2.274 53 E HA -0.037 4.309 4.350 -0.007 0.000 0.194 53 E C 0.978 177.590 176.600 0.020 0.000 0.996 53 E CA 0.786 57.201 56.400 0.026 0.000 0.840 53 E CB -0.193 29.522 29.700 0.024 0.000 0.772 53 E HN 0.695 nan 8.360 nan 0.000 0.491 54 L N 0.455 121.692 121.223 0.024 0.000 2.818 54 L HA 0.172 4.508 4.340 -0.007 0.000 0.243 54 L C 1.631 178.509 176.870 0.014 0.000 1.185 54 L CA -0.268 54.582 54.840 0.017 0.000 0.988 54 L CB 0.081 42.151 42.059 0.019 0.000 1.292 54 L HN 0.003 nan 8.230 nan 0.000 0.519 55 L N 0.498 121.730 121.223 0.015 0.000 2.109 55 L HA 0.243 4.579 4.340 -0.007 0.000 0.207 55 L C 1.033 177.900 176.870 -0.004 0.000 1.086 55 L CA 1.558 56.402 54.840 0.008 0.000 0.760 55 L CB -0.145 41.920 42.059 0.011 0.000 0.910 55 L HN 0.318 nan 8.230 nan 0.000 0.437 56 G N -1.729 107.068 108.800 -0.005 0.000 2.345 56 G HA2 0.029 3.984 3.960 -0.007 0.000 0.285 56 G HA3 0.029 3.984 3.960 -0.007 0.000 0.285 56 G C -1.391 173.503 174.900 -0.010 0.000 1.297 56 G CA -0.295 44.796 45.100 -0.015 0.000 0.875 56 G HN 0.051 nan 8.290 nan 0.000 0.506 57 E N 0.348 120.538 120.200 -0.016 0.000 2.265 57 E HA 0.372 4.718 4.350 -0.007 0.000 0.272 57 E C 0.160 176.760 176.600 0.000 0.000 1.067 57 E CA -0.480 55.915 56.400 -0.008 0.000 0.900 57 E CB 0.766 30.459 29.700 -0.012 0.000 1.017 57 E HN 0.341 nan 8.360 nan 0.000 0.431 58 V N 5.661 125.580 119.914 0.008 0.000 2.540 58 V HA -0.085 4.031 4.120 -0.007 0.000 0.297 58 V C 1.195 177.303 176.094 0.024 0.000 1.024 58 V CA 0.082 62.392 62.300 0.018 0.000 1.105 58 V CB 1.114 32.946 31.823 0.014 0.000 0.938 58 V HN 0.707 nan 8.190 nan 0.000 0.482 59 V N 4.132 124.073 119.914 0.044 0.000 2.685 59 V HA 0.396 4.512 4.120 -0.007 0.000 0.244 59 V C 0.768 176.888 176.094 0.043 0.000 1.054 59 V CA 1.361 63.693 62.300 0.054 0.000 1.076 59 V CB 0.318 32.202 31.823 0.101 0.000 0.725 59 V HN 0.968 nan 8.190 nan 0.000 0.467 60 A N -0.292 122.554 122.820 0.044 0.000 2.604 60 A HA 0.723 5.039 4.320 -0.007 0.000 0.295 60 A C -1.281 176.307 177.584 0.007 0.000 1.067 60 A CA -0.612 51.437 52.037 0.020 0.000 0.683 60 A CB 1.355 20.366 19.000 0.018 0.000 1.281 60 A HN 0.254 nan 8.150 nan 0.000 0.407 61 E N 0.704 120.899 120.200 -0.009 0.000 2.224 61 E HA 0.530 4.876 4.350 -0.007 0.000 0.265 61 E C -1.431 175.148 176.600 -0.035 0.000 0.878 61 E CA -0.820 55.569 56.400 -0.019 0.000 0.759 61 E CB 2.497 32.192 29.700 -0.009 0.000 1.164 61 E HN 0.318 nan 8.360 nan 0.000 0.414 62 V N 4.405 124.286 119.914 -0.055 0.000 2.378 62 V HA 0.258 4.374 4.120 -0.007 0.000 0.288 62 V C -2.129 173.921 176.094 -0.074 0.000 1.016 62 V CA -2.155 60.102 62.300 -0.071 0.000 0.840 62 V CB 1.356 33.123 31.823 -0.094 0.000 0.994 62 V HN 0.578 nan 8.190 nan 0.000 0.431 63 P HA -0.010 nan 4.420 nan 0.000 0.256 63 P C 1.064 178.277 177.300 -0.145 0.000 1.189 63 P CA 0.413 63.483 63.100 -0.051 0.000 0.808 63 P CB 0.537 32.207 31.700 -0.049 0.000 0.793 64 T N 2.421 116.918 114.554 -0.094 0.000 2.721 64 T HA -0.217 4.129 4.350 -0.007 0.000 0.268 64 T C 1.570 176.206 174.700 -0.107 0.000 1.038 64 T CA 1.957 63.937 62.100 -0.200 0.000 1.145 64 T CB -0.865 67.882 68.868 -0.203 0.000 0.858 64 T HN 0.630 nan 8.240 nan 0.000 0.459 65 H N 0.636 119.706 119.070 -0.001 0.000 2.559 65 H HA 0.173 4.723 4.556 -0.009 0.000 0.273 65 H C 1.511 176.879 175.328 0.067 0.000 1.000 65 H CA 0.811 56.896 56.048 0.062 0.000 1.195 65 H CB -0.275 29.515 29.762 0.046 0.000 1.368 65 H HN 0.443 nan 8.280 nan 0.000 0.592 66 E N 0.705 120.612 120.200 -0.489 0.000 2.442 66 E HA 0.182 4.528 4.350 -0.007 0.000 0.195 66 E C 0.206 176.730 176.600 -0.126 0.000 1.030 66 E CA -0.189 56.033 56.400 -0.296 0.000 0.869 66 E CB 0.422 29.965 29.700 -0.261 0.000 0.857 66 E HN 0.457 nan 8.360 nan 0.000 0.505 67 I N 2.239 122.809 120.570 -0.000 0.000 2.395 67 I HA 0.160 4.326 4.170 -0.007 0.000 0.289 67 I C -2.244 173.997 176.117 0.207 0.000 1.023 67 I CA -2.480 58.892 61.300 0.120 0.000 1.350 67 I CB 0.799 38.944 38.000 0.242 0.000 1.409 67 I HN -0.301 nan 8.210 nan 0.000 0.507 68 P HA -0.054 nan 4.420 nan 0.000 0.264 68 P C 0.879 178.257 177.300 0.131 0.000 1.179 68 P CA 1.093 64.221 63.100 0.047 0.000 0.763 68 P CB 0.518 32.225 31.700 0.012 0.000 0.806 69 G N 1.133 109.878 108.800 -0.092 0.000 2.347 69 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.247 69 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.247 69 G C 0.298 174.831 174.900 -0.611 0.000 1.037 69 G CA -0.227 44.559 45.100 -0.523 0.000 0.622 69 G HN 0.410 nan 8.290 nan 0.000 0.521 70 F N 1.831 121.743 119.950 -0.062 0.000 2.239 70 F HA 0.536 5.061 4.527 -0.004 0.000 0.288 70 F C 1.454 177.243 175.800 -0.019 0.000 1.225 70 F CA 1.102 59.094 58.000 -0.015 0.000 1.162 70 F CB 0.909 39.951 39.000 0.070 0.000 1.484 70 F HN 1.252 nan 8.300 nan 0.000 0.512 81 V N 2.987 122.897 119.914 -0.007 0.000 2.577 81 V HA 0.714 4.830 4.120 -0.007 0.000 0.303 81 V C -1.152 174.902 176.094 -0.067 0.000 1.042 81 V CA 0.071 62.354 62.300 -0.028 0.000 0.872 81 V CB 1.655 33.475 31.823 -0.005 0.000 0.998 81 V HN 0.379 nan 8.190 nan 0.000 0.423 82 T N 7.723 122.211 114.554 -0.110 0.000 2.799 82 T HA 0.585 4.931 4.350 -0.007 0.000 0.286 82 T C -0.229 174.416 174.700 -0.091 0.000 0.973 82 T CA -0.359 61.660 62.100 -0.135 0.000 1.035 82 T CB 0.774 69.510 68.868 -0.220 0.000 0.932 82 T HN 0.713 nan 8.240 nan 0.000 0.469 83 R N 1.387 121.845 120.500 -0.070 0.000 2.664 83 R HA 0.639 4.975 4.340 -0.007 0.000 0.286 83 R C -0.347 175.937 176.300 -0.026 0.000 0.967 83 R CA -0.690 55.388 56.100 -0.036 0.000 0.933 83 R CB 1.640 31.932 30.300 -0.013 0.000 1.146 83 R HN 0.526 nan 8.270 nan 0.000 0.468 84 S N 3.082 118.801 115.700 0.032 0.000 2.474 84 S HA 0.509 4.975 4.470 -0.007 0.000 0.321 84 S C -0.548 174.131 174.600 0.132 0.000 1.080 84 S CA -0.645 57.641 58.200 0.144 0.000 1.106 84 S CB 0.256 63.602 63.200 0.243 0.000 0.984 84 S HN 0.431 nan 8.310 nan 0.000 0.464 85 I N 4.529 125.173 120.570 0.123 0.000 2.465 85 I HA 0.453 4.619 4.170 -0.007 0.000 0.291 85 I C 0.244 176.346 176.117 -0.024 0.000 1.014 85 I CA -0.846 60.483 61.300 0.049 0.000 1.093 85 I CB 1.865 39.878 38.000 0.022 0.000 1.267 85 I HN 0.414 nan 8.210 nan 0.000 0.431 86 R N 4.498 124.943 120.500 -0.091 0.000 2.288 86 R HA 0.356 4.692 4.340 -0.007 0.000 0.330 86 R C -0.862 175.343 176.300 -0.157 0.000 1.069 86 R CA -0.279 55.673 56.100 -0.247 0.000 0.941 86 R CB 0.746 30.942 30.300 -0.173 0.000 0.998 86 R HN 0.360 nan 8.270 nan 0.000 0.452 87 V N 3.536 123.347 119.914 -0.171 0.000 2.407 87 V HA 0.128 4.244 4.120 -0.007 0.000 0.278 87 V C 0.267 176.304 176.094 -0.094 0.000 1.037 87 V CA -0.400 61.844 62.300 -0.094 0.000 0.900 87 V CB 1.405 33.188 31.823 -0.065 0.000 0.983 87 V HN 0.692 nan 8.190 nan 0.000 0.459 88 E N 4.723 124.886 120.200 -0.062 0.000 2.113 88 E HA 0.457 4.803 4.350 -0.007 0.000 0.273 88 E C -0.254 176.326 176.600 -0.033 0.000 0.924 88 E CA -0.698 55.671 56.400 -0.050 0.000 0.764 88 E CB 0.887 30.563 29.700 -0.040 0.000 1.104 88 E HN 0.588 nan 8.360 nan 0.000 0.406 89 R N 2.120 122.602 120.500 -0.030 0.000 2.577 89 R HA 0.336 4.672 4.340 -0.007 0.000 0.269 89 R C 1.103 177.394 176.300 -0.014 0.000 1.084 89 R CA 0.272 56.361 56.100 -0.019 0.000 1.163 89 R CB 0.605 30.895 30.300 -0.017 0.000 1.100 89 R HN 0.657 nan 8.270 nan 0.000 0.547 90 A N 1.378 124.192 122.820 -0.009 0.000 1.940 90 A HA -0.227 4.089 4.320 -0.007 0.000 0.219 90 A C 1.280 178.860 177.584 -0.007 0.000 1.176 90 A CA 2.114 54.147 52.037 -0.007 0.000 0.631 90 A CB -0.758 18.239 19.000 -0.004 0.000 0.814 90 A HN 0.912 nan 8.150 nan 0.000 0.446 91 D N -2.368 118.028 120.400 -0.007 0.000 2.378 91 D HA 0.289 4.924 4.640 -0.007 0.000 0.227 91 D C 1.175 177.471 176.300 -0.008 0.000 1.012 91 D CA 1.122 55.118 54.000 -0.006 0.000 0.905 91 D CB -0.450 40.347 40.800 -0.005 0.000 0.895 91 D HN 0.778 nan 8.370 nan 0.000 0.532 92 G N -0.137 108.657 108.800 -0.010 0.000 2.258 92 G HA2 -0.316 3.639 3.960 -0.007 0.000 0.233 92 G HA3 -0.316 3.639 3.960 -0.007 0.000 0.233 92 G C 0.576 175.466 174.900 -0.016 0.000 1.006 92 G CA 0.288 45.381 45.100 -0.013 0.000 0.620 92 G HN 0.860 nan 8.290 nan 0.000 0.511 93 S N -0.056 115.635 115.700 -0.015 0.000 2.580 93 S HA 0.572 5.038 4.470 -0.007 0.000 0.266 93 S C 0.414 174.996 174.600 -0.030 0.000 1.354 93 S CA 0.223 58.413 58.200 -0.016 0.000 1.008 93 S CB 1.823 65.016 63.200 -0.011 0.000 0.898 93 S HN 1.903 nan 8.310 nan 0.000 0.555 94 V N -1.032 118.861 119.914 -0.035 0.000 2.769 94 V HA 0.860 4.976 4.120 -0.007 0.000 0.312 94 V C -0.691 175.357 176.094 -0.076 0.000 1.061 94 V CA -1.205 61.048 62.300 -0.079 0.000 0.931 94 V CB 1.640 33.394 31.823 -0.115 0.000 1.010 94 V HN 0.910 nan 8.190 nan 0.000 0.433 95 R N 0.934 121.355 120.500 -0.132 0.000 2.892 95 R HA 0.624 4.960 4.340 -0.007 0.000 0.265 95 R C -1.385 174.783 176.300 -0.221 0.000 1.025 95 R CA -0.817 55.239 56.100 -0.073 0.000 0.982 95 R CB 1.361 31.644 30.300 -0.029 0.000 1.185 95 R HN 0.986 nan 8.270 nan 0.000 0.484 96 H N -0.481 118.580 119.070 -0.015 0.000 2.539 96 H HA 0.590 5.142 4.556 -0.008 0.000 0.332 96 H C -0.634 174.772 175.328 0.130 0.000 1.031 96 H CA -0.349 55.703 56.048 0.007 0.000 1.206 96 H CB 1.860 31.519 29.762 -0.173 0.000 1.446 96 H HN 0.726 nan 8.280 nan 0.000 0.496 97 A N 4.232 127.173 122.820 0.202 0.000 2.292 97 A HA 0.425 4.741 4.320 -0.007 0.000 0.319 97 A C -0.735 176.948 177.584 0.165 0.000 1.206 97 A CA -0.707 51.419 52.037 0.149 0.000 0.835 97 A CB 0.621 19.652 19.000 0.051 0.000 1.164 97 A HN 0.702 nan 8.150 nan 0.000 0.505 98 L N 4.356 125.597 121.223 0.031 0.000 2.262 98 L HA 0.469 4.804 4.340 -0.007 0.000 0.288 98 L C -1.153 175.657 176.870 -0.100 0.000 1.035 98 L CA -0.466 54.266 54.840 -0.180 0.000 0.820 98 L CB 1.211 43.053 42.059 -0.361 0.000 1.204 98 L HN 0.454 nan 8.230 nan 0.000 0.424 99 V N 6.096 125.960 119.914 -0.083 0.000 2.318 99 V HA 0.191 4.307 4.120 -0.007 0.000 0.271 99 V C 0.217 176.261 176.094 -0.084 0.000 1.030 99 V CA -0.753 61.511 62.300 -0.061 0.000 0.844 99 V CB 1.292 33.096 31.823 -0.031 0.000 1.015 99 V HN 0.525 nan 8.190 nan 0.000 0.460 100 L N 4.576 125.751 121.223 -0.081 0.000 2.499 100 L HA 0.248 4.584 4.340 -0.007 0.000 0.273 100 L C 1.623 178.444 176.870 -0.081 0.000 1.195 100 L CA 1.113 55.897 54.840 -0.093 0.000 0.882 100 L CB 0.186 42.220 42.059 -0.042 0.000 1.133 100 L HN 0.664 nan 8.230 nan 0.000 0.483 101 G N 2.060 110.781 108.800 -0.131 0.000 2.424 101 G HA2 -0.069 3.887 3.960 -0.007 0.000 0.214 101 G HA3 -0.069 3.887 3.960 -0.007 0.000 0.214 101 G C 0.747 175.628 174.900 -0.032 0.000 1.202 101 G CA 0.475 45.522 45.100 -0.088 0.000 0.793 101 G HN 0.593 nan 8.290 nan 0.000 0.534 102 S N -1.148 114.538 115.700 -0.023 0.000 2.590 102 S HA 0.730 5.196 4.470 -0.007 0.000 0.282 102 S C -0.068 174.571 174.600 0.064 0.000 1.136 102 S CA -0.591 57.639 58.200 0.051 0.000 1.030 102 S CB 1.423 64.681 63.200 0.097 0.000 1.195 102 S HN 0.373 nan 8.310 nan 0.000 0.506 103 R N -0.018 120.524 120.500 0.070 0.000 2.563 103 R HA 0.345 4.680 4.340 -0.007 0.000 0.262 103 R C -2.064 174.217 176.300 -0.031 0.000 1.128 103 R CA -0.158 55.934 56.100 -0.013 0.000 0.969 103 R CB 1.563 31.833 30.300 -0.050 0.000 1.251 103 R HN 0.650 nan 8.270 nan 0.000 0.442 104 T N 3.221 117.710 114.554 -0.109 0.000 2.807 104 T HA 0.403 4.749 4.350 -0.007 0.000 0.279 104 T C -1.021 173.520 174.700 -0.265 0.000 0.993 104 T CA -0.514 61.531 62.100 -0.091 0.000 0.970 104 T CB 0.814 69.655 68.868 -0.044 0.000 0.950 104 T HN 0.458 nan 8.240 nan 0.000 0.441 105 H N 1.556 120.448 119.070 -0.297 0.000 2.488 105 H HA 0.366 4.908 4.556 -0.024 0.000 0.347 105 H C 1.184 176.286 175.328 -0.377 0.000 1.174 105 H CA -0.976 54.798 56.048 -0.456 0.000 1.307 105 H CB 0.826 29.949 29.762 -1.065 0.000 1.517 105 H HN 0.329 nan 8.280 nan 0.000 0.554 106 L N 1.546 122.690 121.223 -0.132 0.000 2.083 106 L HA -0.217 4.119 4.340 -0.007 0.000 0.209 106 L C 1.688 178.555 176.870 -0.006 0.000 1.083 106 L CA 1.689 56.501 54.840 -0.048 0.000 0.752 106 L CB -0.325 41.744 42.059 0.017 0.000 0.899 106 L HN 0.835 nan 8.230 nan 0.000 0.433 107 Y N -0.434 119.926 120.300 0.100 0.000 2.497 107 Y HA -0.111 4.447 4.550 0.013 0.000 0.292 107 Y C 1.986 177.913 175.900 0.045 0.000 1.137 107 Y CA 0.399 58.534 58.100 0.057 0.000 1.285 107 Y CB -1.276 37.201 38.460 0.028 0.000 0.991 107 Y HN 0.237 nan 8.280 nan 0.000 0.556 108 E N 0.658 120.880 120.200 0.037 0.000 2.472 108 E HA 0.030 4.376 4.350 -0.007 0.000 0.200 108 E C 1.833 178.475 176.600 0.070 0.000 1.046 108 E CA 0.567 57.025 56.400 0.097 0.000 0.871 108 E CB -0.435 29.263 29.700 -0.004 0.000 0.806 108 E HN 0.784 nan 8.360 nan 0.000 0.533 109 G N 1.773 110.607 108.800 0.056 0.000 2.189 109 G HA2 -0.376 3.580 3.960 -0.007 0.000 0.267 109 G HA3 -0.376 3.580 3.960 -0.007 0.000 0.267 109 G C 0.830 175.733 174.900 0.006 0.000 0.975 109 G CA 0.772 45.893 45.100 0.036 0.000 0.644 109 G HN 0.283 nan 8.290 nan 0.000 0.537 110 K N 0.714 121.108 120.400 -0.010 0.000 2.551 110 K HA 0.391 4.706 4.320 -0.007 0.000 0.192 110 K C 1.361 177.930 176.600 -0.050 0.000 1.027 110 K CA 0.508 56.776 56.287 -0.031 0.000 1.059 110 K CB -0.167 32.309 32.500 -0.039 0.000 0.831 110 K HN 1.518 nan 8.250 nan 0.000 0.508 111 G N -0.007 108.768 108.800 -0.042 0.000 2.675 111 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.686 111 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.686 111 G C 0.191 175.052 174.900 -0.064 0.000 1.215 111 G CA -0.409 44.660 45.100 -0.052 0.000 0.777 111 G HN -0.018 nan 8.290 nan 0.000 0.638 112 V N 1.746 121.623 119.914 -0.061 0.000 2.667 112 V HA -0.051 4.065 4.120 -0.007 0.000 0.252 112 V C 2.740 178.779 176.094 -0.092 0.000 1.065 112 V CA 2.823 65.082 62.300 -0.067 0.000 1.083 112 V CB -0.493 31.298 31.823 -0.055 0.000 0.692 112 V HN 0.746 nan 8.190 nan 0.000 0.468 113 R N 0.382 120.818 120.500 -0.106 0.000 2.091 113 R HA -0.081 4.255 4.340 -0.007 0.000 0.238 113 R C 2.363 178.574 176.300 -0.148 0.000 1.136 113 R CA 1.601 57.617 56.100 -0.140 0.000 0.959 113 R CB -0.610 29.598 30.300 -0.153 0.000 0.856 113 R HN 0.593 nan 8.270 nan 0.000 0.437 114 A N 0.324 123.055 122.820 -0.149 0.000 2.066 114 A HA -0.049 4.267 4.320 -0.007 0.000 0.218 114 A C 2.173 179.692 177.584 -0.109 0.000 1.157 114 A CA 0.954 52.894 52.037 -0.163 0.000 0.670 114 A CB -0.101 18.815 19.000 -0.141 0.000 0.804 114 A HN 0.120 nan 8.150 nan 0.000 0.453 115 V N -0.116 119.738 119.914 -0.100 0.000 2.591 115 V HA -0.132 3.984 4.120 -0.007 0.000 0.249 115 V C 2.149 178.192 176.094 -0.085 0.000 1.053 115 V CA 1.816 64.055 62.300 -0.101 0.000 1.068 115 V CB -0.176 31.587 31.823 -0.100 0.000 0.689 115 V HN 0.614 nan 8.190 nan 0.000 0.462 116 V N -3.040 116.826 119.914 -0.080 0.000 3.483 116 V HA 0.259 4.375 4.120 -0.007 0.000 0.301 116 V C 1.933 177.983 176.094 -0.073 0.000 1.389 116 V CA 0.489 62.745 62.300 -0.074 0.000 1.101 116 V CB -0.712 31.061 31.823 -0.083 0.000 0.971 116 V HN 0.514 nan 8.190 nan 0.000 0.434 117 H N 2.261 121.209 119.070 -0.203 0.000 2.421 117 H HA 0.071 4.620 4.556 -0.012 0.000 0.298 117 H C 2.109 177.329 175.328 -0.179 0.000 1.087 117 H CA 2.142 58.020 56.048 -0.283 0.000 1.330 117 H CB -0.289 29.188 29.762 -0.475 0.000 1.388 117 H HN 0.466 nan 8.280 nan 0.000 0.526 118 G N -0.334 108.445 108.800 -0.034 0.000 2.404 118 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.215 118 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.215 118 G C 1.861 176.740 174.900 -0.036 0.000 1.174 118 G CA 1.036 46.177 45.100 0.068 0.000 0.780 118 G HN 0.367 nan 8.290 nan 0.000 0.537 119 V N 0.891 120.775 119.914 -0.050 0.000 2.287 119 V HA -0.223 3.893 4.120 -0.007 0.000 0.248 119 V C 2.918 178.979 176.094 -0.055 0.000 1.053 119 V CA 2.231 64.503 62.300 -0.046 0.000 1.027 119 V CB -0.498 31.303 31.823 -0.036 0.000 0.646 119 V HN 0.318 nan 8.190 nan 0.000 0.447 120 R N -0.588 119.853 120.500 -0.099 0.000 2.189 120 R HA -0.088 4.248 4.340 -0.007 0.000 0.223 120 R C 2.265 178.502 176.300 -0.105 0.000 1.092 120 R CA 1.586 57.635 56.100 -0.085 0.000 0.989 120 R CB -0.438 29.745 30.300 -0.194 0.000 0.876 120 R HN 0.512 nan 8.270 nan 0.000 0.457 121 T N 0.458 114.899 114.554 -0.189 0.000 2.937 121 T HA 0.023 4.368 4.350 -0.007 0.000 0.260 121 T C 1.949 176.616 174.700 -0.055 0.000 1.051 121 T CA 0.966 62.979 62.100 -0.145 0.000 1.141 121 T CB -0.045 68.725 68.868 -0.163 0.000 0.879 121 T HN 0.317 nan 8.240 nan 0.000 0.459 122 A N 1.920 124.711 122.820 -0.049 0.000 1.892 122 A HA 0.019 4.335 4.320 -0.007 0.000 0.218 122 A C 2.635 180.216 177.584 -0.005 0.000 1.188 122 A CA 2.084 54.102 52.037 -0.032 0.000 0.631 122 A CB -1.296 17.686 19.000 -0.030 0.000 0.822 122 A HN 0.501 nan 8.150 nan 0.000 0.447 123 A N -0.087 122.734 122.820 0.001 0.000 1.859 123 A HA 0.047 4.363 4.320 -0.007 0.000 0.217 123 A C 2.543 180.144 177.584 0.028 0.000 1.198 123 A CA 2.723 54.772 52.037 0.021 0.000 0.629 123 A CB -1.333 17.694 19.000 0.044 0.000 0.830 123 A HN 1.341 nan 8.150 nan 0.000 0.446 124 A N -0.657 122.183 122.820 0.032 0.000 2.139 124 A HA -0.093 4.223 4.320 -0.007 0.000 0.221 124 A C 2.196 179.803 177.584 0.038 0.000 1.159 124 A CA 2.399 54.459 52.037 0.038 0.000 0.662 124 A CB -1.252 17.772 19.000 0.040 0.000 0.796 124 A HN 0.928 nan 8.150 nan 0.000 0.463 125 T N -4.827 109.752 114.554 0.043 0.000 3.100 125 T HA 0.392 4.737 4.350 -0.007 0.000 0.253 125 T C 1.330 176.074 174.700 0.074 0.000 1.118 125 T CA 1.062 63.208 62.100 0.077 0.000 1.058 125 T CB 0.024 68.960 68.868 0.113 0.000 0.953 125 T HN 1.703 nan 8.240 nan 0.000 0.515 126 G N 1.017 109.845 108.800 0.048 0.000 2.131 126 G HA2 -0.002 3.954 3.960 -0.007 0.000 0.223 126 G HA3 -0.002 3.954 3.960 -0.007 0.000 0.223 126 G C 0.193 175.118 174.900 0.042 0.000 0.990 126 G CA -0.262 44.859 45.100 0.034 0.000 0.671 126 G HN 1.195 nan 8.290 nan 0.000 0.521 127 A N 1.050 123.902 122.820 0.053 0.000 2.539 127 A HA 0.580 4.896 4.320 -0.007 0.000 0.306 127 A C 1.543 179.142 177.584 0.025 0.000 1.392 127 A CA 0.740 52.809 52.037 0.054 0.000 1.060 127 A CB 0.153 19.190 19.000 0.062 0.000 1.134 127 A HN 0.647 nan 8.150 nan 0.000 0.542 128 E N 1.911 122.121 120.200 0.017 0.000 2.268 128 E HA -0.074 4.271 4.350 -0.007 0.000 0.195 128 E C -0.079 176.519 176.600 -0.003 0.000 0.995 128 E CA 0.974 57.375 56.400 0.003 0.000 0.836 128 E CB -0.495 29.204 29.700 -0.001 0.000 0.763 128 E HN 0.412 nan 8.360 nan 0.000 0.491 129 T N 2.283 116.838 114.554 0.002 0.000 2.795 129 T HA 0.483 4.829 4.350 -0.007 0.000 0.282 129 T C -0.373 174.319 174.700 -0.013 0.000 0.980 129 T CA -0.536 61.560 62.100 -0.007 0.000 1.012 129 T CB 1.495 70.359 68.868 -0.006 0.000 0.936 129 T HN 0.075 nan 8.240 nan 0.000 0.457 130 L N 4.525 125.734 121.223 -0.022 0.000 2.356 130 L HA 0.604 4.940 4.340 -0.007 0.000 0.277 130 L C -1.137 175.705 176.870 -0.045 0.000 0.996 130 L CA -0.890 53.930 54.840 -0.032 0.000 0.822 130 L CB 1.312 43.353 42.059 -0.031 0.000 1.256 130 L HN 0.656 nan 8.230 nan 0.000 0.413 131 I N 5.913 126.442 120.570 -0.069 0.000 2.354 131 I HA 0.329 4.495 4.170 -0.007 0.000 0.286 131 I C -0.571 175.453 176.117 -0.155 0.000 1.007 131 I CA -0.382 60.851 61.300 -0.111 0.000 1.167 131 I CB 1.612 39.537 38.000 -0.126 0.000 1.320 131 I HN 0.376 nan 8.210 nan 0.000 0.458 132 L N 6.736 127.862 121.223 -0.162 0.000 2.287 132 L HA 0.511 4.847 4.340 -0.007 0.000 0.287 132 L C 0.267 176.940 176.870 -0.329 0.000 1.022 132 L CA -0.373 54.350 54.840 -0.195 0.000 0.814 132 L CB 1.668 43.661 42.059 -0.110 0.000 1.217 132 L HN 0.604 nan 8.230 nan 0.000 0.420 133 T N 0.357 114.636 114.554 -0.459 0.000 2.932 133 T HA 0.650 4.995 4.350 -0.007 0.000 0.289 133 T C -0.627 173.841 174.700 -0.388 0.000 1.039 133 T CA -0.846 60.802 62.100 -0.754 0.000 1.024 133 T CB 2.336 70.191 68.868 -1.688 0.000 1.090 133 T HN 0.801 nan 8.240 nan 0.000 0.496 134 N N -0.745 117.892 118.700 -0.106 0.000 3.046 134 N HA 0.512 5.248 4.740 -0.007 0.000 0.243 134 N C -0.908 174.862 175.510 0.435 0.000 1.452 134 N CA -1.380 51.779 53.050 0.183 0.000 0.882 134 N CB 1.248 39.791 38.487 0.093 0.000 1.425 134 N HN 0.925 nan 8.380 nan 0.000 0.517 135 G N -0.592 108.431 108.800 0.372 0.000 2.400 135 G HA2 0.724 4.679 3.960 -0.007 0.000 0.333 135 G HA3 0.724 4.679 3.960 -0.007 0.000 0.333 135 G C -0.193 174.870 174.900 0.272 0.000 1.143 135 G CA -0.481 44.800 45.100 0.301 0.000 0.914 135 G HN 1.112 nan 8.290 nan 0.000 0.480 136 C N -0.722 118.699 119.300 0.202 0.000 3.284 136 C HA 0.940 5.396 4.460 -0.007 0.000 0.348 136 C C 0.368 175.395 174.990 0.062 0.000 1.448 136 C CA -0.379 58.733 59.018 0.157 0.000 1.223 136 C CB 1.318 29.201 27.740 0.239 0.000 1.588 136 C HN 1.210 nan 8.230 nan 0.000 0.451 137 G N -0.184 108.616 108.800 0.000 0.000 2.371 137 G HA2 0.674 4.630 3.960 -0.007 0.000 0.326 137 G HA3 0.674 4.630 3.960 -0.007 0.000 0.326 137 G C -0.099 174.825 174.900 0.040 0.000 1.127 137 G CA 0.071 45.154 45.100 -0.028 0.000 0.885 137 G HN 1.590 nan 8.290 nan 0.000 0.477 138 G N -0.104 108.742 108.800 0.076 0.000 2.388 138 G HA2 0.474 4.430 3.960 -0.007 0.000 0.330 138 G HA3 0.474 4.430 3.960 -0.007 0.000 0.330 138 G C 0.126 175.057 174.900 0.051 0.000 1.142 138 G CA -0.537 44.654 45.100 0.152 0.000 0.908 138 G HN 0.423 nan 8.290 nan 0.000 0.473 139 L N 1.126 122.361 121.223 0.021 0.000 2.616 139 L HA 0.265 4.601 4.340 -0.007 0.000 0.229 139 L C 0.946 177.712 176.870 -0.173 0.000 1.110 139 L CA -0.062 54.742 54.840 -0.059 0.000 0.884 139 L CB -0.038 42.003 42.059 -0.031 0.000 1.115 139 L HN 0.442 nan 8.230 nan 0.000 0.481 140 N N 0.435 118.933 118.700 -0.336 0.000 2.437 140 N HA 0.076 4.812 4.740 -0.007 0.000 0.259 140 N C 0.618 175.876 175.510 -0.421 0.000 0.983 140 N CA 0.107 52.794 53.050 -0.604 0.000 0.937 140 N CB 1.338 38.907 38.487 -1.530 0.000 1.122 140 N HN 0.180 nan 8.380 nan 0.000 0.499 141 Q N 1.470 121.109 119.800 -0.268 0.000 2.439 141 Q HA -0.122 4.214 4.340 -0.007 0.000 0.211 141 Q C 0.943 176.865 176.000 -0.130 0.000 0.978 141 Q CA 0.881 56.594 55.803 -0.150 0.000 0.897 141 Q CB 0.260 28.936 28.738 -0.102 0.000 0.956 141 Q HN 0.698 nan 8.270 nan 0.000 0.483 142 E N -0.541 119.512 120.200 -0.245 0.000 2.285 142 E HA -0.113 4.233 4.350 -0.007 0.000 0.194 142 E C -0.552 176.093 176.600 0.074 0.000 0.997 142 E CA 0.207 56.521 56.400 -0.144 0.000 0.845 142 E CB 0.416 29.956 29.700 -0.266 0.000 0.782 142 E HN 0.224 nan 8.360 nan 0.000 0.491 143 W N 1.221 122.527 121.300 0.010 0.000 2.299 143 W HA 0.514 5.169 4.660 -0.009 0.000 0.319 143 W C 0.262 176.784 176.519 0.005 0.000 1.008 143 W CA -1.426 55.926 57.345 0.012 0.000 1.384 143 W CB 0.116 29.590 29.460 0.023 0.000 1.220 143 W HN -0.083 nan 8.180 nan 0.000 0.402 144 G N 1.500 110.417 108.800 0.195 0.000 2.557 144 G HA2 0.542 4.497 3.960 -0.007 0.000 0.292 144 G HA3 0.542 4.497 3.960 -0.007 0.000 0.292 144 G C -0.153 174.798 174.900 0.084 0.000 1.237 144 G CA -0.798 44.366 45.100 0.107 0.000 0.978 144 G HN 0.545 nan 8.290 nan 0.000 0.498 145 A N -1.391 121.455 122.820 0.044 0.000 2.584 145 A HA 0.469 4.785 4.320 -0.007 0.000 0.239 145 A C 1.640 179.226 177.584 0.002 0.000 1.043 145 A CA 1.579 53.627 52.037 0.018 0.000 0.756 145 A CB -0.536 18.463 19.000 -0.001 0.000 0.963 145 A HN 2.591 nan 8.150 nan 0.000 0.511 146 G N 1.704 110.490 108.800 -0.022 0.000 2.232 146 G HA2 -0.193 3.762 3.960 -0.007 0.000 0.226 146 G HA3 -0.193 3.762 3.960 -0.007 0.000 0.226 146 G C 0.419 175.285 174.900 -0.057 0.000 0.996 146 G CA 0.314 45.379 45.100 -0.057 0.000 0.626 146 G HN 1.363 nan 8.290 nan 0.000 0.509 147 T N 4.663 119.212 114.554 -0.010 0.000 2.779 147 T HA 0.511 4.857 4.350 -0.007 0.000 0.296 147 T C -2.145 172.522 174.700 -0.056 0.000 0.938 147 T CA -0.292 61.795 62.100 -0.022 0.000 1.119 147 T CB 2.099 70.981 68.868 0.023 0.000 0.891 147 T HN 0.334 nan 8.240 nan 0.000 0.526 148 P HA 0.446 nan 4.420 nan 0.000 0.290 148 P C -1.105 176.128 177.300 -0.112 0.000 1.276 148 P CA -0.517 62.584 63.100 0.002 0.000 0.808 148 P CB 1.165 32.910 31.700 0.074 0.000 0.966 149 V N 4.444 124.283 119.914 -0.125 0.000 2.588 149 V HA 0.305 4.421 4.120 -0.007 0.000 0.304 149 V C 0.466 176.458 176.094 -0.171 0.000 1.042 149 V CA -0.889 61.233 62.300 -0.296 0.000 0.877 149 V CB 2.019 33.536 31.823 -0.510 0.000 0.996 149 V HN 0.413 nan 8.190 nan 0.000 0.425 150 L N 4.460 125.578 121.223 -0.175 0.000 2.349 150 L HA 0.366 4.702 4.340 -0.007 0.000 0.275 150 L C -0.514 176.256 176.870 -0.168 0.000 1.115 150 L CA -0.602 54.142 54.840 -0.160 0.000 0.820 150 L CB 0.922 42.876 42.059 -0.176 0.000 1.135 150 L HN 0.381 nan 8.230 nan 0.000 0.445 151 L N 2.463 123.538 121.223 -0.246 0.000 2.319 151 L HA 0.092 4.428 4.340 -0.007 0.000 0.280 151 L C 1.138 177.819 176.870 -0.315 0.000 1.099 151 L CA 0.640 55.259 54.840 -0.368 0.000 0.828 151 L CB 1.382 42.960 42.059 -0.801 0.000 1.150 151 L HN 0.771 nan 8.230 nan 0.000 0.442 152 S N 0.755 116.373 115.700 -0.136 0.000 2.497 152 S HA 0.242 4.708 4.470 -0.007 0.000 0.218 152 S C 0.434 175.090 174.600 0.093 0.000 1.023 152 S CA -0.050 58.153 58.200 0.006 0.000 0.913 152 S CB 0.425 63.657 63.200 0.053 0.000 0.800 152 S HN 0.672 nan 8.310 nan 0.000 0.505 153 D N -0.376 120.057 120.400 0.054 0.000 2.792 153 D HA 0.324 4.960 4.640 -0.007 0.000 0.335 153 D C -1.501 174.936 176.300 0.229 0.000 1.353 153 D CA -0.392 53.722 54.000 0.190 0.000 0.839 153 D CB 1.194 42.066 40.800 0.120 0.000 1.396 153 D HN 0.488 nan 8.370 nan 0.000 0.479 154 H N -1.422 117.818 119.070 0.284 0.000 2.990 154 H HA 0.676 5.238 4.556 0.009 0.000 0.336 154 H C -1.090 174.344 175.328 0.177 0.000 1.306 154 H CA -0.946 55.257 56.048 0.259 0.000 1.118 154 H CB 1.284 31.258 29.762 0.354 0.000 1.856 154 H HN 0.252 nan 8.280 nan 0.000 0.538 155 I N 2.591 123.407 120.570 0.410 0.000 2.493 155 I HA 0.066 4.232 4.170 -0.007 0.000 0.279 155 I C -0.419 175.754 176.117 0.093 0.000 1.045 155 I CA -0.713 60.721 61.300 0.223 0.000 1.106 155 I CB 1.503 39.561 38.000 0.098 0.000 1.216 155 I HN 0.492 nan 8.210 nan 0.000 0.459 156 N N 7.748 126.495 118.700 0.079 0.000 2.402 156 N HA 0.181 4.917 4.740 -0.007 0.000 0.259 156 N C 0.052 175.518 175.510 -0.073 0.000 1.167 156 N CA 0.107 53.128 53.050 -0.048 0.000 0.949 156 N CB 0.736 39.203 38.487 -0.033 0.000 1.212 156 N HN 0.641 nan 8.380 nan 0.000 0.493 157 L N 2.588 123.708 121.223 -0.171 0.000 2.728 157 L HA 0.095 4.431 4.340 -0.007 0.000 0.235 157 L C 1.723 178.498 176.870 -0.158 0.000 1.197 157 L CA 0.063 54.760 54.840 -0.237 0.000 0.992 157 L CB -0.231 41.495 42.059 -0.554 0.000 1.263 157 L HN 0.547 nan 8.230 nan 0.000 0.484 158 T N -3.647 110.859 114.554 -0.081 0.000 3.100 158 T HA 0.159 4.504 4.350 -0.007 0.000 0.253 158 T C 1.421 176.117 174.700 -0.008 0.000 1.118 158 T CA 0.494 62.578 62.100 -0.027 0.000 1.058 158 T CB 0.232 69.097 68.868 -0.005 0.000 0.953 158 T HN 0.318 nan 8.240 nan 0.000 0.515 159 A N 0.591 123.403 122.820 -0.013 0.000 2.945 159 A HA -0.169 4.147 4.320 -0.007 0.000 0.263 159 A C 0.551 178.140 177.584 0.007 0.000 1.293 159 A CA 1.048 53.086 52.037 0.002 0.000 0.944 159 A CB -1.694 17.311 19.000 0.009 0.000 1.093 159 A HN 0.543 nan 8.150 nan 0.000 0.786 160 R N -0.465 120.037 120.500 0.003 0.000 2.873 160 R HA 0.848 5.184 4.340 -0.007 0.000 0.264 160 R C -0.145 176.155 176.300 -0.000 0.000 1.026 160 R CA 0.065 56.166 56.100 0.002 0.000 1.002 160 R CB 1.515 31.814 30.300 -0.001 0.000 1.174 160 R HN 0.757 nan 8.270 nan 0.000 0.488 161 S N 0.583 116.280 115.700 -0.004 0.000 2.536 161 S HA 0.483 4.949 4.470 -0.007 0.000 0.271 161 S C -2.190 172.395 174.600 -0.025 0.000 1.134 161 S CA -1.230 56.966 58.200 -0.006 0.000 0.897 161 S CB 1.788 64.992 63.200 0.006 0.000 1.094 161 S HN 0.434 nan 8.310 nan 0.000 0.473 162 P HA 0.229 nan 4.420 nan 0.000 0.249 162 P C -0.301 176.951 177.300 -0.081 0.000 1.229 162 P CA 0.080 63.145 63.100 -0.058 0.000 0.788 162 P CB 0.032 31.699 31.700 -0.056 0.000 1.072 163 L N 0.636 121.808 121.223 -0.084 0.000 2.289 163 L HA 0.353 4.689 4.340 -0.007 0.000 0.285 163 L C 0.354 177.172 176.870 -0.086 0.000 1.049 163 L CA -0.572 54.188 54.840 -0.132 0.000 0.804 163 L CB 1.100 43.058 42.059 -0.169 0.000 1.195 163 L HN -0.189 nan 8.230 nan 0.000 0.428 164 E N 2.072 122.225 120.200 -0.078 0.000 2.156 164 E HA 0.621 4.967 4.350 -0.007 0.000 0.279 164 E C 0.190 176.746 176.600 -0.073 0.000 0.965 164 E CA -0.160 56.209 56.400 -0.052 0.000 0.789 164 E CB 1.813 31.498 29.700 -0.025 0.000 1.098 164 E HN 0.794 nan 8.360 nan 0.000 0.397 165 G N 3.798 112.552 108.800 -0.075 0.000 2.661 165 G HA2 -0.162 3.794 3.960 -0.007 0.000 0.685 165 G HA3 -0.162 3.794 3.960 -0.007 0.000 0.685 165 G C -2.591 172.167 174.900 -0.237 0.000 1.298 165 G CA -1.319 43.712 45.100 -0.115 0.000 0.855 165 G HN 0.448 nan 8.290 nan 0.000 0.560 166 P HA 0.246 nan 4.420 nan 0.000 0.235 166 P C 0.205 176.868 177.300 -1.062 0.000 1.720 166 P CA 0.490 63.057 63.100 -0.890 0.000 1.003 166 P CB -0.306 31.080 31.700 -0.523 0.000 1.968 167 T N 1.253 115.388 114.554 -0.698 0.000 3.465 167 T HA 0.239 4.585 4.350 -0.007 0.000 0.323 167 T C -0.002 174.558 174.700 -0.234 0.000 1.774 167 T CA -0.419 61.457 62.100 -0.374 0.000 1.348 167 T CB -0.839 67.897 68.868 -0.220 0.000 1.147 167 T HN -0.000 nan 8.240 nan 0.000 0.778 168 F N 1.913 121.882 119.950 0.032 0.000 2.613 168 F HA 0.241 4.762 4.527 -0.010 0.000 0.341 168 F C 0.582 176.405 175.800 0.039 0.000 1.288 168 F CA -1.352 56.665 58.000 0.028 0.000 1.103 168 F CB -0.944 38.066 39.000 0.017 0.000 1.423 168 F HN 0.108 nan 8.300 nan 0.000 0.651 169 V N 2.061 122.098 119.914 0.204 0.000 2.567 169 V HA 0.155 4.271 4.120 -0.007 0.000 0.289 169 V C 0.020 176.178 176.094 0.107 0.000 1.049 169 V CA -0.800 61.586 62.300 0.145 0.000 0.969 169 V CB 1.772 33.686 31.823 0.152 0.000 0.995 169 V HN 0.470 nan 8.190 nan 0.000 0.471 170 D N 3.413 123.854 120.400 0.069 0.000 2.210 170 D HA 0.420 5.056 4.640 -0.007 0.000 0.249 170 D C -0.109 176.197 176.300 0.009 0.000 1.078 170 D CA -0.184 53.839 54.000 0.037 0.000 0.875 170 D CB 1.053 41.867 40.800 0.024 0.000 1.175 170 D HN 0.428 nan 8.370 nan 0.000 0.440 171 L N 3.681 124.900 121.223 -0.007 0.000 3.096 171 L HA 0.226 4.562 4.340 -0.007 0.000 0.272 171 L C 1.083 177.915 176.870 -0.064 0.000 1.311 171 L CA -0.257 54.551 54.840 -0.052 0.000 0.943 171 L CB 0.533 42.560 42.059 -0.053 0.000 1.348 171 L HN 0.443 nan 8.230 nan 0.000 0.562 172 T N -1.520 113.010 114.554 -0.041 0.000 3.023 172 T HA 0.014 4.360 4.350 -0.007 0.000 0.266 172 T C 0.539 175.217 174.700 -0.035 0.000 1.093 172 T CA 0.981 63.064 62.100 -0.029 0.000 1.129 172 T CB 0.093 68.953 68.868 -0.014 0.000 0.899 172 T HN 0.253 nan 8.240 nan 0.000 0.491 173 D N 0.823 121.189 120.400 -0.057 0.000 2.846 173 D HA 0.239 4.875 4.640 -0.007 0.000 0.279 173 D C 0.860 177.084 176.300 -0.127 0.000 1.222 173 D CA -0.026 53.940 54.000 -0.056 0.000 0.769 173 D CB 1.302 42.085 40.800 -0.028 0.000 1.299 173 D HN 0.005 nan 8.370 nan 0.000 0.537 174 V N 0.111 119.879 119.914 -0.244 0.000 2.343 174 V HA -0.189 3.927 4.120 -0.007 0.000 0.247 174 V C 0.501 176.239 176.094 -0.594 0.000 1.051 174 V CA 1.389 63.397 62.300 -0.487 0.000 1.036 174 V CB -0.451 30.888 31.823 -0.806 0.000 0.654 174 V HN 0.367 nan 8.190 nan 0.000 0.451 175 Y N 0.562 120.832 120.300 -0.050 0.000 2.595 175 Y HA 0.470 5.012 4.550 -0.013 0.000 0.336 175 Y C 0.823 176.703 175.900 -0.034 0.000 0.996 175 Y CA -0.763 57.313 58.100 -0.040 0.000 1.260 175 Y CB 0.711 39.148 38.460 -0.038 0.000 1.108 175 Y HN 0.022 nan 8.280 nan 0.000 0.509 176 S N 4.504 120.226 115.700 0.037 0.000 2.931 176 S HA -0.074 4.392 4.470 -0.007 0.000 0.342 176 S C -1.514 173.105 174.600 0.032 0.000 1.220 176 S CA -0.750 57.461 58.200 0.019 0.000 1.045 176 S CB 0.611 63.811 63.200 0.000 0.000 0.758 176 S HN 0.470 nan 8.310 nan 0.000 0.508 177 P HA -0.050 nan 4.420 nan 0.000 0.219 177 P C 1.822 179.136 177.300 0.023 0.000 1.150 177 P CA 0.359 63.479 63.100 0.033 0.000 0.814 177 P CB 0.103 31.823 31.700 0.035 0.000 0.787 178 R N 0.087 120.595 120.500 0.014 0.000 2.096 178 R HA -0.138 4.198 4.340 -0.007 0.000 0.240 178 R C 2.074 178.374 176.300 -0.000 0.000 1.139 178 R CA 1.569 57.674 56.100 0.009 0.000 0.952 178 R CB -1.259 29.043 30.300 0.003 0.000 0.854 178 R HN 0.255 nan 8.270 nan 0.000 0.436 179 L N -0.359 120.859 121.223 -0.008 0.000 2.093 179 L HA -0.116 4.220 4.340 -0.007 0.000 0.208 179 L C 2.569 179.404 176.870 -0.058 0.000 1.085 179 L CA 1.224 56.049 54.840 -0.025 0.000 0.755 179 L CB -0.323 41.725 42.059 -0.019 0.000 0.904 179 L HN 0.132 nan 8.230 nan 0.000 0.435 180 R N -0.463 119.995 120.500 -0.070 0.000 2.148 180 R HA -0.124 4.212 4.340 -0.007 0.000 0.223 180 R C 2.284 178.476 176.300 -0.180 0.000 1.088 180 R CA 0.584 56.574 56.100 -0.184 0.000 0.985 180 R CB -0.140 30.072 30.300 -0.147 0.000 0.880 180 R HN 0.214 nan 8.270 nan 0.000 0.451 181 E N 1.132 121.320 120.200 -0.020 0.000 2.072 181 E HA -0.135 4.211 4.350 -0.007 0.000 0.191 181 E C 1.810 178.432 176.600 0.037 0.000 0.985 181 E CA 1.177 57.614 56.400 0.063 0.000 0.801 181 E CB 0.029 29.763 29.700 0.055 0.000 0.750 181 E HN 0.324 nan 8.360 nan 0.000 0.452 182 L N 0.117 121.338 121.223 -0.003 0.000 2.201 182 L HA -0.122 4.214 4.340 -0.007 0.000 0.212 182 L C 2.559 179.418 176.870 -0.017 0.000 1.105 182 L CA 0.920 55.758 54.840 -0.003 0.000 0.775 182 L CB -0.421 41.632 42.059 -0.011 0.000 0.913 182 L HN 0.085 nan 8.230 nan 0.000 0.440 183 A N -0.737 122.038 122.820 -0.076 0.000 1.929 183 A HA -0.187 4.128 4.320 -0.007 0.000 0.216 183 A C 1.845 179.406 177.584 -0.039 0.000 1.176 183 A CA 1.088 53.065 52.037 -0.100 0.000 0.628 183 A CB -0.796 18.080 19.000 -0.206 0.000 0.816 183 A HN 0.470 nan 8.150 nan 0.000 0.444 184 H N -1.193 117.878 119.070 0.001 0.000 2.563 184 H HA 0.089 4.642 4.556 -0.006 0.000 0.272 184 H C 2.104 177.435 175.328 0.005 0.000 1.005 184 H CA 0.258 56.307 56.048 0.002 0.000 1.171 184 H CB 0.175 29.939 29.762 0.003 0.000 1.351 184 H HN 0.403 nan 8.280 nan 0.000 0.602 185 R N -0.453 120.111 120.500 0.108 0.000 2.128 185 R HA 0.002 4.338 4.340 -0.007 0.000 0.211 185 R C 1.907 178.238 176.300 0.051 0.000 1.067 185 R CA 0.562 56.701 56.100 0.066 0.000 1.010 185 R CB 0.297 30.622 30.300 0.042 0.000 0.922 185 R HN 0.125 nan 8.270 nan 0.000 0.457 186 V N 0.752 120.694 119.914 0.046 0.000 2.667 186 V HA -0.098 4.018 4.120 -0.007 0.000 0.252 186 V C 0.274 176.395 176.094 0.045 0.000 1.065 186 V CA 1.217 63.538 62.300 0.036 0.000 1.083 186 V CB -0.227 31.611 31.823 0.027 0.000 0.692 186 V HN 0.254 nan 8.190 nan 0.000 0.468 187 D N -0.876 119.565 120.400 0.068 0.000 2.474 187 D HA 0.141 4.776 4.640 -0.007 0.000 0.234 187 D C -2.117 174.254 176.300 0.118 0.000 1.323 187 D CA -1.214 52.830 54.000 0.073 0.000 0.915 187 D CB 1.495 42.331 40.800 0.061 0.000 1.487 187 D HN 0.074 nan 8.370 nan 0.000 0.524 188 P HA -0.127 nan 4.420 nan 0.000 0.229 188 P C 1.064 178.359 177.300 -0.010 0.000 1.150 188 P CA 0.936 64.056 63.100 0.034 0.000 0.765 188 P CB -0.008 31.690 31.700 -0.004 0.000 0.783 189 T N -3.413 111.163 114.554 0.036 0.000 3.081 189 T HA 0.090 4.435 4.350 -0.007 0.000 0.255 189 T C 0.983 175.708 174.700 0.042 0.000 1.113 189 T CA -0.175 61.939 62.100 0.023 0.000 1.082 189 T CB -0.847 68.036 68.868 0.026 0.000 0.939 189 T HN -0.030 nan 8.240 nan 0.000 0.506 190 L N 4.042 125.327 121.223 0.103 0.000 2.615 190 L HA 0.219 4.555 4.340 -0.007 0.000 0.271 190 L C -1.684 175.238 176.870 0.086 0.000 1.183 190 L CA -1.485 53.400 54.840 0.075 0.000 0.933 190 L CB -0.112 42.001 42.059 0.089 0.000 1.199 190 L HN 0.190 nan 8.230 nan 0.000 0.487 191 P HA 0.194 nan 4.420 nan 0.000 0.279 191 P C -0.892 176.332 177.300 -0.127 0.000 1.282 191 P CA -0.509 62.535 63.100 -0.094 0.000 0.788 191 P CB 0.990 32.536 31.700 -0.257 0.000 1.139 192 E N -1.176 119.006 120.200 -0.031 0.000 2.288 192 E HA 0.667 5.013 4.350 -0.007 0.000 0.268 192 E C -0.431 176.198 176.600 0.047 0.000 0.885 192 E CA -0.914 55.476 56.400 -0.016 0.000 0.767 192 E CB 2.168 31.917 29.700 0.081 0.000 1.220 192 E HN 0.639 nan 8.360 nan 0.000 0.427 193 G N 0.164 108.981 108.800 0.028 0.000 2.684 193 G HA2 0.446 4.402 3.960 -0.007 0.000 0.290 193 G HA3 0.446 4.402 3.960 -0.007 0.000 0.290 193 G C -1.313 173.665 174.900 0.130 0.000 1.425 193 G CA -0.541 44.668 45.100 0.181 0.000 0.822 193 G HN 0.280 nan 8.290 nan 0.000 0.482 194 V N 1.173 121.193 119.914 0.177 0.000 2.385 194 V HA 0.292 4.408 4.120 -0.007 0.000 0.269 194 V C -0.666 175.553 176.094 0.208 0.000 1.043 194 V CA -0.564 61.835 62.300 0.165 0.000 0.906 194 V CB 0.631 32.542 31.823 0.146 0.000 0.995 194 V HN 0.623 nan 8.190 nan 0.000 0.467 195 Y N 4.896 125.247 120.300 0.085 0.000 2.313 195 Y HA 0.662 5.200 4.550 -0.020 0.000 0.332 195 Y C 0.229 176.208 175.900 0.131 0.000 1.071 195 Y CA -0.753 57.407 58.100 0.100 0.000 1.169 195 Y CB 1.104 39.587 38.460 0.038 0.000 1.192 195 Y HN 0.683 nan 8.280 nan 0.000 0.487 196 A N 6.551 129.240 122.820 -0.219 0.000 2.318 196 A HA 0.479 4.795 4.320 -0.007 0.000 0.324 196 A C -1.092 176.351 177.584 -0.235 0.000 1.170 196 A CA -0.848 51.126 52.037 -0.105 0.000 0.810 196 A CB 1.000 19.973 19.000 -0.046 0.000 1.198 196 A HN 0.803 nan 8.150 nan 0.000 0.484 197 Q N 1.984 121.759 119.800 -0.042 0.000 2.307 197 Q HA 0.620 4.956 4.340 -0.007 0.000 0.262 197 Q C -1.810 174.130 176.000 -0.099 0.000 0.961 197 Q CA -0.308 55.543 55.803 0.080 0.000 0.882 197 Q CB 0.716 29.567 28.738 0.189 0.000 1.264 197 Q HN 0.588 nan 8.270 nan 0.000 0.446 198 F N 4.343 124.313 119.950 0.032 0.000 2.483 198 F HA 0.412 4.932 4.527 -0.011 0.000 0.329 198 F C -1.253 174.567 175.800 0.034 0.000 1.064 198 F CA -2.159 55.851 58.000 0.017 0.000 0.986 198 F CB 1.265 40.254 39.000 -0.018 0.000 1.218 198 F HN 0.549 nan 8.300 nan 0.000 0.484 199 P HA 0.002 nan 4.420 nan 0.000 0.218 199 P C 0.610 178.004 177.300 0.156 0.000 1.149 199 P CA 1.571 64.755 63.100 0.141 0.000 0.817 199 P CB 0.182 31.950 31.700 0.113 0.000 0.785 200 G N 1.160 109.968 108.800 0.013 0.000 2.697 200 G HA2 -0.200 3.755 3.960 -0.007 0.000 0.240 200 G HA3 -0.200 3.755 3.960 -0.007 0.000 0.240 200 G C -1.734 173.087 174.900 -0.133 0.000 1.346 200 G CA 0.206 45.226 45.100 -0.132 0.000 0.887 200 G HN 0.174 nan 8.290 nan 0.000 0.569 201 P HA 0.039 nan 4.420 nan 0.000 0.245 201 P C 0.760 177.791 177.300 -0.450 0.000 1.206 201 P CA 1.163 63.927 63.100 -0.560 0.000 0.781 201 P CB -0.223 30.796 31.700 -1.135 0.000 0.994 202 H N -1.037 117.869 119.070 -0.273 0.000 2.671 202 H HA 0.126 4.682 4.556 0.001 0.000 0.372 202 H C -0.486 174.722 175.328 -0.200 0.000 1.227 202 H CA -0.212 55.659 56.048 -0.295 0.000 1.426 202 H CB -0.111 29.556 29.762 -0.158 0.000 1.480 202 H HN -0.091 nan 8.280 nan 0.000 0.611 203 Y N 0.007 120.346 120.300 0.066 0.000 2.392 203 Y HA 0.173 4.717 4.550 -0.010 0.000 0.323 203 Y C 0.411 176.307 175.900 -0.006 0.000 1.291 203 Y CA -0.972 57.106 58.100 -0.036 0.000 1.345 203 Y CB 0.583 39.017 38.460 -0.042 0.000 1.320 203 Y HN 0.641 nan 8.280 nan 0.000 0.518 204 E N -0.099 120.121 120.200 0.034 0.000 2.331 204 E HA 0.278 4.624 4.350 -0.007 0.000 0.272 204 E C -0.170 176.405 176.600 -0.042 0.000 1.036 204 E CA -0.510 55.822 56.400 -0.114 0.000 0.864 204 E CB 0.352 29.829 29.700 -0.372 0.000 1.035 204 E HN 0.548 nan 8.360 nan 0.000 0.408 205 T N -0.380 114.155 114.554 -0.031 0.000 2.828 205 T HA 0.184 4.530 4.350 -0.007 0.000 0.290 205 T C -1.821 172.860 174.700 -0.031 0.000 1.019 205 T CA -1.618 60.470 62.100 -0.019 0.000 1.031 205 T CB 0.869 69.731 68.868 -0.010 0.000 1.001 205 T HN 0.135 nan 8.240 nan 0.000 0.531 206 P HA -0.012 nan 4.420 nan 0.000 0.216 206 P C 1.592 178.883 177.300 -0.015 0.000 1.150 206 P CA 1.258 64.344 63.100 -0.024 0.000 0.837 206 P CB -0.253 31.436 31.700 -0.018 0.000 0.786 207 A N -0.104 122.712 122.820 -0.006 0.000 1.969 207 A HA -0.208 4.108 4.320 -0.007 0.000 0.218 207 A C 2.077 179.672 177.584 0.018 0.000 1.169 207 A CA 1.498 53.539 52.037 0.007 0.000 0.635 207 A CB -1.056 17.951 19.000 0.011 0.000 0.810 207 A HN 0.189 nan 8.150 nan 0.000 0.445 208 E N -0.596 119.609 120.200 0.010 0.000 2.152 208 E HA -0.066 4.279 4.350 -0.007 0.000 0.192 208 E C 1.819 178.425 176.600 0.010 0.000 0.983 208 E CA 0.948 57.363 56.400 0.025 0.000 0.818 208 E CB -0.118 29.566 29.700 -0.027 0.000 0.758 208 E HN 0.378 nan 8.360 nan 0.000 0.467 209 V N 1.071 120.965 119.914 -0.034 0.000 2.548 209 V HA -0.181 3.935 4.120 -0.007 0.000 0.249 209 V C 2.186 178.288 176.094 0.012 0.000 1.055 209 V CA 1.407 63.689 62.300 -0.031 0.000 1.065 209 V CB -0.310 31.479 31.823 -0.056 0.000 0.681 209 V HN 0.179 nan 8.190 nan 0.000 0.462 210 R N -0.826 119.681 120.500 0.012 0.000 2.092 210 R HA -0.123 4.212 4.340 -0.007 0.000 0.231 210 R C 2.300 178.623 176.300 0.038 0.000 1.119 210 R CA 1.672 57.782 56.100 0.017 0.000 0.970 210 R CB -0.300 30.007 30.300 0.011 0.000 0.864 210 R HN 0.476 nan 8.270 nan 0.000 0.440 211 M N 0.308 119.944 119.600 0.060 0.000 2.059 211 M HA -0.164 4.312 4.480 -0.007 0.000 0.259 211 M C 2.285 178.650 176.300 0.109 0.000 1.072 211 M CA 2.029 57.380 55.300 0.086 0.000 1.117 211 M CB -0.212 32.459 32.600 0.118 0.000 1.320 211 M HN 0.194 nan 8.290 nan 0.000 0.408 212 A N 0.223 123.140 122.820 0.163 0.000 1.927 212 A HA -0.173 4.143 4.320 -0.007 0.000 0.220 212 A C 2.251 179.896 177.584 0.102 0.000 1.185 212 A CA 2.218 54.368 52.037 0.188 0.000 0.639 212 A CB -1.802 17.347 19.000 0.247 0.000 0.820 212 A HN 0.698 nan 8.150 nan 0.000 0.451 213 G N -0.485 108.357 108.800 0.069 0.000 2.402 213 G HA2 -0.139 3.817 3.960 -0.007 0.000 0.216 213 G HA3 -0.139 3.817 3.960 -0.007 0.000 0.216 213 G C 1.535 176.457 174.900 0.037 0.000 1.162 213 G CA 0.978 46.102 45.100 0.041 0.000 0.777 213 G HN 0.479 nan 8.290 nan 0.000 0.539 214 I N 0.518 121.111 120.570 0.038 0.000 2.286 214 I HA -0.101 4.065 4.170 -0.007 0.000 0.248 214 I C 2.333 178.472 176.117 0.036 0.000 1.115 214 I CA 0.713 62.032 61.300 0.032 0.000 1.392 214 I CB -0.042 37.977 38.000 0.032 0.000 1.065 214 I HN 0.122 nan 8.210 nan 0.000 0.418 215 L N 0.142 121.392 121.223 0.046 0.000 2.552 215 L HA 0.066 4.402 4.340 -0.007 0.000 0.227 215 L C 1.528 178.425 176.870 0.046 0.000 1.146 215 L CA 0.754 55.620 54.840 0.043 0.000 0.858 215 L CB -0.464 41.621 42.059 0.043 0.000 0.969 215 L HN 0.517 nan 8.230 nan 0.000 0.451 216 G N -0.446 108.384 108.800 0.049 0.000 2.163 216 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.213 216 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.213 216 G C 0.234 175.177 174.900 0.071 0.000 0.991 216 G CA -0.137 44.996 45.100 0.055 0.000 0.653 216 G HN 0.460 nan 8.290 nan 0.000 0.518 217 A N -0.173 122.692 122.820 0.075 0.000 2.293 217 A HA 0.698 5.014 4.320 -0.007 0.000 0.302 217 A C 0.782 178.422 177.584 0.094 0.000 1.119 217 A CA 0.317 52.410 52.037 0.092 0.000 0.823 217 A CB 0.651 19.700 19.000 0.082 0.000 1.097 217 A HN 0.118 nan 8.150 nan 0.000 0.491 218 D N -0.048 120.436 120.400 0.141 0.000 2.441 218 D HA 0.255 4.891 4.640 -0.007 0.000 0.210 218 D C -0.262 176.174 176.300 0.227 0.000 1.102 218 D CA 0.680 54.787 54.000 0.178 0.000 0.840 218 D CB 0.445 41.458 40.800 0.354 0.000 0.990 218 D HN 0.412 nan 8.370 nan 0.000 0.505 219 L N 0.492 121.805 121.223 0.151 0.000 2.424 219 L HA 0.540 4.876 4.340 -0.007 0.000 0.258 219 L C -0.878 175.918 176.870 -0.124 0.000 0.995 219 L CA -1.252 53.636 54.840 0.079 0.000 0.821 219 L CB 2.864 45.017 42.059 0.157 0.000 1.383 219 L HN -0.279 nan 8.230 nan 0.000 0.410 220 V N -1.681 118.135 119.914 -0.164 0.000 2.808 220 V HA 1.072 5.188 4.120 -0.007 0.000 0.308 220 V C -0.387 175.601 176.094 -0.177 0.000 1.099 220 V CA -0.067 62.129 62.300 -0.173 0.000 0.920 220 V CB 1.298 33.111 31.823 -0.017 0.000 1.014 220 V HN 0.937 nan 8.190 nan 0.000 0.425 221 G N 3.311 112.022 108.800 -0.149 0.000 2.634 221 G HA2 0.607 4.563 3.960 -0.007 0.000 0.309 221 G HA3 0.607 4.563 3.960 -0.007 0.000 0.309 221 G C -0.536 174.545 174.900 0.302 0.000 1.299 221 G CA -0.260 44.933 45.100 0.155 0.000 0.798 221 G HN 1.450 nan 8.290 nan 0.000 0.490 222 M N -0.009 119.825 119.600 0.391 0.000 2.875 222 M HA 0.514 4.990 4.480 -0.007 0.000 0.403 222 M C -0.046 176.462 176.300 0.347 0.000 1.304 222 M CA -0.490 55.031 55.300 0.368 0.000 0.854 222 M CB 0.591 33.413 32.600 0.371 0.000 1.415 222 M HN 0.679 nan 8.290 nan 0.000 0.505 223 S N -1.788 114.113 115.700 0.334 0.000 2.929 223 S HA 0.705 5.171 4.470 -0.007 0.000 0.311 223 S C 0.442 175.066 174.600 0.040 0.000 1.213 223 S CA 0.396 58.685 58.200 0.148 0.000 0.908 223 S CB 1.588 64.841 63.200 0.089 0.000 1.287 223 S HN 0.372 nan 8.310 nan 0.000 0.594 224 T N 0.464 114.969 114.554 -0.081 0.000 12.380 224 T HA -0.324 4.022 4.350 -0.007 0.000 0.415 224 T C 1.713 176.347 174.700 -0.111 0.000 1.471 224 T CA 3.680 65.686 62.100 -0.156 0.000 2.420 224 T CB -2.802 65.831 68.868 -0.391 0.000 2.818 224 T HN 1.553 nan 8.240 nan 0.000 0.798 225 T N 1.688 116.149 114.554 -0.154 0.000 2.777 225 T HA 0.088 4.433 4.350 -0.007 0.000 0.266 225 T C 1.936 176.545 174.700 -0.153 0.000 1.040 225 T CA 1.588 63.491 62.100 -0.327 0.000 1.141 225 T CB -0.570 67.809 68.868 -0.816 0.000 0.868 225 T HN 0.577 nan 8.240 nan 0.000 0.444 226 L N 0.565 121.729 121.223 -0.097 0.000 1.989 226 L HA -0.091 4.245 4.340 -0.007 0.000 0.211 226 L C 3.030 179.878 176.870 -0.036 0.000 1.071 226 L CA 2.028 56.836 54.840 -0.052 0.000 0.749 226 L CB -0.775 41.254 42.059 -0.050 0.000 0.890 226 L HN 0.285 nan 8.230 nan 0.000 0.431 227 E N 0.476 120.647 120.200 -0.048 0.000 2.097 227 E HA -0.236 4.110 4.350 -0.007 0.000 0.196 227 E C 2.268 178.860 176.600 -0.014 0.000 1.000 227 E CA 1.564 57.940 56.400 -0.040 0.000 0.804 227 E CB -0.320 29.345 29.700 -0.059 0.000 0.740 227 E HN 0.491 nan 8.360 nan 0.000 0.454 228 A N 0.548 123.373 122.820 0.008 0.000 1.902 228 A HA -0.165 4.151 4.320 -0.007 0.000 0.217 228 A C 2.227 179.819 177.584 0.014 0.000 1.181 228 A CA 1.252 53.297 52.037 0.014 0.000 0.623 228 A CB -0.596 18.461 19.000 0.094 0.000 0.818 228 A HN 0.196 nan 8.150 nan 0.000 0.443 229 I N -0.343 120.266 120.570 0.065 0.000 2.315 229 I HA -0.244 3.922 4.170 -0.007 0.000 0.248 229 I C 2.928 179.084 176.117 0.066 0.000 1.117 229 I CA 0.905 62.246 61.300 0.069 0.000 1.404 229 I CB -0.300 37.746 38.000 0.076 0.000 1.071 229 I HN 0.360 nan 8.210 nan 0.000 0.419 230 A N 0.837 123.685 122.820 0.046 0.000 1.902 230 A HA -0.144 4.171 4.320 -0.007 0.000 0.217 230 A C 2.560 180.211 177.584 0.112 0.000 1.181 230 A CA 1.811 53.892 52.037 0.073 0.000 0.623 230 A CB -0.811 18.199 19.000 0.016 0.000 0.818 230 A HN 0.411 nan 8.150 nan 0.000 0.443 231 A N -0.652 122.197 122.820 0.048 0.000 1.902 231 A HA -0.147 4.168 4.320 -0.007 0.000 0.217 231 A C 2.211 179.811 177.584 0.028 0.000 1.181 231 A CA 1.518 53.573 52.037 0.030 0.000 0.623 231 A CB -0.456 18.538 19.000 -0.010 0.000 0.818 231 A HN 0.346 nan 8.150 nan 0.000 0.443 232 R N -0.691 119.816 120.500 0.013 0.000 2.096 232 R HA -0.137 4.199 4.340 -0.007 0.000 0.235 232 R C 2.097 178.419 176.300 0.037 0.000 1.127 232 R CA 1.538 57.636 56.100 -0.004 0.000 0.968 232 R CB -1.147 29.131 30.300 -0.037 0.000 0.861 232 R HN 0.864 nan 8.270 nan 0.000 0.440 233 H N -0.593 118.481 119.070 0.006 0.000 2.422 233 H HA -0.099 4.456 4.556 -0.001 0.000 0.298 233 H C 0.966 176.307 175.328 0.021 0.000 1.098 233 H CA 1.487 57.547 56.048 0.021 0.000 1.315 233 H CB 0.255 30.054 29.762 0.062 0.000 1.382 233 H HN 0.126 nan 8.280 nan 0.000 0.523 234 C N 0.651 119.951 119.300 0.000 0.000 2.626 234 C HA 0.235 4.691 4.460 -0.007 0.000 0.266 234 C C 1.629 176.577 174.990 -0.070 0.000 1.317 234 C CA 0.696 59.687 59.018 -0.045 0.000 1.716 234 C CB -0.821 26.965 27.740 0.077 0.000 1.819 234 C HN 0.856 nan 8.230 nan 0.000 0.578 235 G N 0.736 109.494 108.800 -0.070 0.000 2.160 235 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.244 235 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.244 235 G C -0.297 174.580 174.900 -0.040 0.000 1.022 235 G CA -0.163 44.901 45.100 -0.061 0.000 0.741 235 G HN 0.376 nan 8.290 nan 0.000 0.508 236 L N 0.115 121.320 121.223 -0.031 0.000 2.399 236 L HA 0.608 4.944 4.340 -0.007 0.000 0.266 236 L C 0.706 177.554 176.870 -0.037 0.000 1.114 236 L CA -0.670 54.154 54.840 -0.026 0.000 0.804 236 L CB 1.357 43.405 42.059 -0.019 0.000 1.146 236 L HN 0.335 nan 8.230 nan 0.000 0.451 237 E N 0.920 121.101 120.200 -0.030 0.000 2.115 237 E HA 0.437 4.782 4.350 -0.007 0.000 0.282 237 E C -1.504 175.077 176.600 -0.031 0.000 0.987 237 E CA -0.457 55.924 56.400 -0.032 0.000 0.797 237 E CB 1.003 30.690 29.700 -0.021 0.000 1.086 237 E HN 0.356 nan 8.360 nan 0.000 0.397 238 V N 6.026 125.916 119.914 -0.041 0.000 2.370 238 V HA 0.276 4.392 4.120 -0.007 0.000 0.283 238 V C -0.336 175.790 176.094 0.054 0.000 1.023 238 V CA -0.832 61.458 62.300 -0.017 0.000 0.857 238 V CB 1.197 32.978 31.823 -0.069 0.000 0.985 238 V HN 0.598 nan 8.190 nan 0.000 0.443 239 L N 4.751 125.993 121.223 0.031 0.000 2.309 239 L HA 0.908 5.244 4.340 -0.007 0.000 0.282 239 L C 0.398 177.275 176.870 0.011 0.000 1.036 239 L CA 0.242 55.094 54.840 0.020 0.000 0.806 239 L CB 1.489 43.520 42.059 -0.046 0.000 1.220 239 L HN 0.689 nan 8.230 nan 0.000 0.429 240 G N 4.739 113.528 108.800 -0.017 0.000 2.574 240 G HA2 0.591 4.547 3.960 -0.007 0.000 0.306 240 G HA3 0.591 4.547 3.960 -0.007 0.000 0.306 240 G C -1.702 173.062 174.900 -0.228 0.000 1.334 240 G CA -0.404 44.606 45.100 -0.151 0.000 0.954 240 G HN 0.524 nan 8.290 nan 0.000 0.500 241 V N 1.613 121.369 119.914 -0.264 0.000 2.376 241 V HA 0.488 4.604 4.120 -0.007 0.000 0.287 241 V C 0.288 176.324 176.094 -0.097 0.000 1.015 241 V CA -0.858 61.322 62.300 -0.200 0.000 0.834 241 V CB 1.196 32.870 31.823 -0.247 0.000 1.001 241 V HN 0.636 nan 8.190 nan 0.000 0.428 242 S N 4.906 120.637 115.700 0.052 0.000 2.585 242 S HA 0.606 5.072 4.470 -0.007 0.000 0.277 242 S C -0.438 174.377 174.600 0.357 0.000 1.241 242 S CA -0.444 57.884 58.200 0.214 0.000 1.041 242 S CB 1.220 64.540 63.200 0.200 0.000 0.987 242 S HN 0.661 nan 8.310 nan 0.000 0.512 243 L N 4.938 126.418 121.223 0.429 0.000 2.324 243 L HA 0.466 4.801 4.340 -0.007 0.000 0.274 243 L C -0.912 176.028 176.870 0.116 0.000 1.012 243 L CA -0.583 54.372 54.840 0.191 0.000 0.859 243 L CB 0.851 42.859 42.059 -0.085 0.000 1.224 243 L HN 0.380 nan 8.230 nan 0.000 0.429 244 V N 5.849 125.814 119.914 0.086 0.000 2.452 244 V HA -0.072 4.044 4.120 -0.007 0.000 0.286 244 V C 1.754 177.877 176.094 0.048 0.000 0.995 244 V CA 0.648 63.005 62.300 0.096 0.000 1.116 244 V CB 0.482 32.383 31.823 0.130 0.000 0.954 244 V HN 0.872 nan 8.190 nan 0.000 0.473 245 T N 4.868 119.448 114.554 0.044 0.000 2.995 245 T HA 0.008 4.354 4.350 -0.007 0.000 0.269 245 T C 0.652 175.351 174.700 -0.002 0.000 1.091 245 T CA 1.426 63.533 62.100 0.012 0.000 1.128 245 T CB -0.306 68.574 68.868 0.020 0.000 0.891 245 T HN 0.974 nan 8.240 nan 0.000 0.492 246 N N -1.103 117.600 118.700 0.005 0.000 5.010 246 N HA 0.042 4.778 4.740 -0.007 0.000 0.197 246 N C -1.767 173.740 175.510 -0.004 0.000 1.155 246 N CA -0.748 52.301 53.050 -0.001 0.000 0.848 246 N CB -0.201 38.276 38.487 -0.018 0.000 1.548 246 N HN -0.060 nan 8.380 nan 0.000 0.529 247 L N 1.530 122.753 121.223 -0.000 0.000 2.490 247 L HA 0.403 4.739 4.340 -0.007 0.000 0.274 247 L C 1.369 178.213 176.870 -0.044 0.000 1.201 247 L CA -0.067 54.767 54.840 -0.009 0.000 0.869 247 L CB 0.208 42.259 42.059 -0.014 0.000 1.123 247 L HN 0.766 nan 8.230 nan 0.000 0.484 248 A N 3.119 125.908 122.820 -0.051 0.000 2.475 248 A HA 0.410 4.726 4.320 -0.007 0.000 0.239 248 A C 0.610 178.150 177.584 -0.073 0.000 1.087 248 A CA 0.067 52.053 52.037 -0.084 0.000 0.779 248 A CB 0.088 19.043 19.000 -0.075 0.000 1.036 248 A HN 0.873 nan 8.150 nan 0.000 0.506 249 A N 0.061 122.831 122.820 -0.084 0.000 2.567 249 A HA 0.464 4.780 4.320 -0.007 0.000 0.240 249 A C 1.723 179.281 177.584 -0.043 0.000 1.053 249 A CA 0.933 52.936 52.037 -0.056 0.000 0.755 249 A CB -0.999 17.973 19.000 -0.047 0.000 0.978 249 A HN 2.787 nan 8.150 nan 0.000 0.507 250 G N 1.531 110.312 108.800 -0.032 0.000 2.184 250 G HA2 -0.269 3.686 3.960 -0.007 0.000 0.264 250 G HA3 -0.269 3.686 3.960 -0.007 0.000 0.264 250 G C 0.806 175.688 174.900 -0.029 0.000 0.975 250 G CA 0.483 45.567 45.100 -0.027 0.000 0.642 250 G HN 0.594 nan 8.290 nan 0.000 0.536 251 I N 1.105 121.654 120.570 -0.034 0.000 2.141 251 I HA 0.069 4.235 4.170 -0.007 0.000 0.236 251 I C 1.939 178.035 176.117 -0.035 0.000 1.071 251 I CA 1.720 62.997 61.300 -0.038 0.000 1.345 251 I CB -1.230 36.744 38.000 -0.045 0.000 1.066 251 I HN 0.376 nan 8.210 nan 0.000 0.406 252 S N 0.919 116.600 115.700 -0.030 0.000 2.565 252 S HA 0.211 4.677 4.470 -0.007 0.000 0.274 252 S C -1.491 173.097 174.600 -0.020 0.000 1.309 252 S CA -1.109 57.076 58.200 -0.025 0.000 1.043 252 S CB 1.440 64.628 63.200 -0.020 0.000 0.939 252 S HN -0.080 nan 8.310 nan 0.000 0.504 253 P HA 0.066 nan 4.420 nan 0.000 0.220 253 P C 0.187 177.480 177.300 -0.011 0.000 1.152 253 P CA 0.739 63.830 63.100 -0.014 0.000 0.812 253 P CB 0.020 31.711 31.700 -0.014 0.000 0.792 254 T N -2.962 111.585 114.554 -0.010 0.000 3.336 254 T HA 0.465 4.811 4.350 -0.007 0.000 0.384 254 T C -2.657 172.040 174.700 -0.005 0.000 1.704 254 T CA -2.322 59.774 62.100 -0.007 0.000 1.334 254 T CB -0.380 68.485 68.868 -0.006 0.000 1.131 254 T HN -0.141 nan 8.240 nan 0.000 0.684 255 P HA 0.145 nan 4.420 nan 0.000 0.264 255 P C 0.176 177.478 177.300 0.004 0.000 1.183 255 P CA -0.388 62.710 63.100 -0.003 0.000 0.763 255 P CB 0.526 32.224 31.700 -0.003 0.000 0.807 256 L N 1.565 122.792 121.223 0.006 0.000 2.473 256 L HA 0.143 4.479 4.340 -0.007 0.000 0.268 256 L C 1.154 178.040 176.870 0.026 0.000 1.215 256 L CA -0.174 54.672 54.840 0.011 0.000 0.823 256 L CB 0.295 42.358 42.059 0.008 0.000 1.099 256 L HN 0.496 nan 8.230 nan 0.000 0.483 257 S N -1.004 114.713 115.700 0.029 0.000 2.617 257 S HA 0.041 4.506 4.470 -0.007 0.000 0.269 257 S C 0.890 175.540 174.600 0.084 0.000 1.292 257 S CA -0.470 57.762 58.200 0.053 0.000 1.010 257 S CB 1.063 64.287 63.200 0.039 0.000 0.944 257 S HN 0.683 nan 8.310 nan 0.000 0.536 258 H N 2.388 121.460 119.070 0.005 0.000 2.353 258 H HA -0.067 4.485 4.556 -0.008 0.000 0.298 258 H C 2.101 177.433 175.328 0.007 0.000 1.103 258 H CA 2.434 58.488 56.048 0.010 0.000 1.293 258 H CB -0.760 29.013 29.762 0.018 0.000 1.372 258 H HN 0.803 nan 8.280 nan 0.000 0.501 259 A N 0.545 123.345 122.820 -0.034 0.000 1.933 259 A HA -0.160 4.155 4.320 -0.007 0.000 0.218 259 A C 2.284 179.821 177.584 -0.079 0.000 1.175 259 A CA 1.660 53.644 52.037 -0.089 0.000 0.628 259 A CB -0.403 18.582 19.000 -0.024 0.000 0.814 259 A HN 0.657 nan 8.150 nan 0.000 0.444 260 E N -0.422 119.755 120.200 -0.038 0.000 2.110 260 E HA -0.119 4.226 4.350 -0.007 0.000 0.193 260 E C 1.978 178.553 176.600 -0.042 0.000 0.988 260 E CA 1.211 57.593 56.400 -0.030 0.000 0.804 260 E CB -0.246 29.448 29.700 -0.009 0.000 0.745 260 E HN 0.408 nan 8.360 nan 0.000 0.458 261 V N 1.520 121.405 119.914 -0.049 0.000 2.270 261 V HA -0.250 3.866 4.120 -0.007 0.000 0.245 261 V C 2.237 178.281 176.094 -0.083 0.000 1.043 261 V CA 1.549 63.819 62.300 -0.050 0.000 1.014 261 V CB -0.327 31.485 31.823 -0.019 0.000 0.645 261 V HN 0.275 nan 8.190 nan 0.000 0.447 262 I N -0.185 120.295 120.570 -0.150 0.000 2.454 262 I HA -0.257 3.908 4.170 -0.007 0.000 0.254 262 I C 2.500 178.561 176.117 -0.093 0.000 1.156 262 I CA 1.691 62.905 61.300 -0.143 0.000 1.433 262 I CB -0.277 37.598 38.000 -0.208 0.000 1.082 262 I HN 0.440 nan 8.210 nan 0.000 0.432 263 E N 1.112 121.263 120.200 -0.081 0.000 2.076 263 E HA -0.144 4.202 4.350 -0.007 0.000 0.190 263 E C 2.315 178.883 176.600 -0.053 0.000 0.979 263 E CA 1.011 57.375 56.400 -0.059 0.000 0.807 263 E CB -0.001 29.671 29.700 -0.047 0.000 0.761 263 E HN 0.439 nan 8.360 nan 0.000 0.454 264 A N 0.463 123.253 122.820 -0.050 0.000 2.015 264 A HA -0.047 4.269 4.320 -0.007 0.000 0.219 264 A C 2.248 179.794 177.584 -0.063 0.000 1.163 264 A CA 1.478 53.487 52.037 -0.046 0.000 0.646 264 A CB -0.831 18.149 19.000 -0.033 0.000 0.806 264 A HN 0.423 nan 8.150 nan 0.000 0.448 265 G N -0.839 107.919 108.800 -0.070 0.000 2.394 265 G HA2 -0.169 3.786 3.960 -0.007 0.000 0.215 265 G HA3 -0.169 3.786 3.960 -0.007 0.000 0.215 265 G C 1.595 176.434 174.900 -0.101 0.000 1.165 265 G CA 0.883 45.929 45.100 -0.090 0.000 0.784 265 G HN 0.611 nan 8.290 nan 0.000 0.535 266 Q N 0.244 119.998 119.800 -0.078 0.000 2.079 266 Q HA 0.051 4.387 4.340 -0.007 0.000 0.200 266 Q C 3.018 178.975 176.000 -0.072 0.000 0.974 266 Q CA 1.112 56.873 55.803 -0.070 0.000 0.840 266 Q CB -0.292 28.415 28.738 -0.052 0.000 0.898 266 Q HN 0.439 nan 8.270 nan 0.000 0.430 267 A N 1.324 124.105 122.820 -0.065 0.000 1.958 267 A HA -0.246 4.070 4.320 -0.007 0.000 0.221 267 A C 2.284 179.824 177.584 -0.073 0.000 1.178 267 A CA 1.860 53.862 52.037 -0.058 0.000 0.642 267 A CB -0.855 18.117 19.000 -0.047 0.000 0.816 267 A HN 0.427 nan 8.150 nan 0.000 0.453 268 A N -0.694 122.064 122.820 -0.103 0.000 1.969 268 A HA 0.215 4.531 4.320 -0.007 0.000 0.218 268 A C 2.427 179.913 177.584 -0.162 0.000 1.169 268 A CA 1.680 53.633 52.037 -0.141 0.000 0.635 268 A CB -1.435 17.448 19.000 -0.195 0.000 0.810 268 A HN 0.884 nan 8.150 nan 0.000 0.445 269 G N 1.208 109.917 108.800 -0.151 0.000 2.703 269 G HA2 -0.333 3.622 3.960 -0.007 0.000 0.222 269 G HA3 -0.333 3.622 3.960 -0.007 0.000 0.222 269 G C 0.152 175.000 174.900 -0.087 0.000 1.183 269 G CA 1.513 46.535 45.100 -0.130 0.000 0.775 269 G HN 0.563 nan 8.290 nan 0.000 0.615 270 P HA -0.130 nan 4.420 nan 0.000 0.217 270 P C 1.742 179.023 177.300 -0.031 0.000 1.150 270 P CA 1.485 64.565 63.100 -0.035 0.000 0.832 270 P CB -0.132 31.551 31.700 -0.028 0.000 0.787 271 R N -0.305 120.166 120.500 -0.048 0.000 2.062 271 R HA -0.102 4.233 4.340 -0.007 0.000 0.231 271 R C 2.421 178.706 176.300 -0.027 0.000 1.136 271 R CA 1.188 57.267 56.100 -0.036 0.000 0.948 271 R CB -0.875 29.396 30.300 -0.049 0.000 0.845 271 R HN -0.014 nan 8.270 nan 0.000 0.430 272 I N 1.384 121.904 120.570 -0.083 0.000 2.194 272 I HA -0.294 3.871 4.170 -0.007 0.000 0.246 272 I C 2.358 178.523 176.117 0.080 0.000 1.093 272 I CA 1.935 63.183 61.300 -0.087 0.000 1.355 272 I CB -0.280 37.450 38.000 -0.451 0.000 1.046 272 I HN 0.334 nan 8.210 nan 0.000 0.413 273 S N 0.145 115.868 115.700 0.039 0.000 2.406 273 S HA -0.030 4.436 4.470 -0.007 0.000 0.228 273 S C 2.187 176.829 174.600 0.070 0.000 1.020 273 S CA 0.647 58.898 58.200 0.085 0.000 0.965 273 S CB -0.821 62.407 63.200 0.047 0.000 0.798 273 S HN 0.409 nan 8.310 nan 0.000 0.488 274 A N 2.071 124.917 122.820 0.043 0.000 1.898 274 A HA 0.118 4.434 4.320 -0.007 0.000 0.216 274 A C 2.155 179.769 177.584 0.049 0.000 1.181 274 A CA 1.360 53.418 52.037 0.035 0.000 0.620 274 A CB -0.889 18.122 19.000 0.019 0.000 0.819 274 A HN 0.458 nan 8.150 nan 0.000 0.442 275 L N 0.120 121.383 121.223 0.067 0.000 1.944 275 L HA -0.195 4.141 4.340 -0.007 0.000 0.218 275 L C 2.410 179.329 176.870 0.082 0.000 1.075 275 L CA 2.023 56.911 54.840 0.081 0.000 0.767 275 L CB -0.647 41.486 42.059 0.124 0.000 0.890 275 L HN 0.432 nan 8.230 nan 0.000 0.434 276 L N -0.572 120.727 121.223 0.126 0.000 1.997 276 L HA -0.307 4.029 4.340 -0.007 0.000 0.216 276 L C 2.695 179.591 176.870 0.043 0.000 1.074 276 L CA 1.709 56.596 54.840 0.079 0.000 0.763 276 L CB -1.193 40.929 42.059 0.105 0.000 0.890 276 L HN 0.500 nan 8.230 nan 0.000 0.434 277 A N -0.336 122.513 122.820 0.048 0.000 1.986 277 A HA -0.261 4.055 4.320 -0.007 0.000 0.220 277 A C 1.874 179.468 177.584 0.017 0.000 1.171 277 A CA 2.264 54.317 52.037 0.027 0.000 0.640 277 A CB -0.525 18.491 19.000 0.026 0.000 0.811 277 A HN 0.435 nan 8.150 nan 0.000 0.451 278 D N -0.263 120.150 120.400 0.022 0.000 2.120 278 D HA -0.036 4.600 4.640 -0.007 0.000 0.202 278 D C 1.879 178.184 176.300 0.009 0.000 0.972 278 D CA 0.951 54.960 54.000 0.015 0.000 0.837 278 D CB -0.356 40.456 40.800 0.019 0.000 0.989 278 D HN 0.500 nan 8.370 nan 0.000 0.469 279 I N 1.344 121.919 120.570 0.009 0.000 2.208 279 I HA -0.265 3.901 4.170 -0.007 0.000 0.245 279 I C 2.316 178.429 176.117 -0.007 0.000 1.097 279 I CA 1.075 62.373 61.300 -0.003 0.000 1.363 279 I CB -0.208 37.785 38.000 -0.012 0.000 1.051 279 I HN -0.079 nan 8.210 nan 0.000 0.413 280 A N 0.486 123.303 122.820 -0.006 0.000 2.125 280 A HA -0.192 4.124 4.320 -0.007 0.000 0.219 280 A C 2.172 179.750 177.584 -0.010 0.000 1.156 280 A CA 1.451 53.482 52.037 -0.009 0.000 0.671 280 A CB -0.398 18.598 19.000 -0.007 0.000 0.794 280 A HN 0.413 nan 8.150 nan 0.000 0.459 281 K N -1.723 118.673 120.400 -0.007 0.000 2.323 281 K HA 0.133 4.449 4.320 -0.007 0.000 0.197 281 K C 0.012 176.608 176.600 -0.007 0.000 1.043 281 K CA 0.010 56.291 56.287 -0.010 0.000 0.997 281 K CB 0.238 32.734 32.500 -0.007 0.000 0.807 281 K HN 0.229 nan 8.250 nan 0.000 0.497 282 R N 0.000 120.497 120.500 -0.005 0.000 2.786 282 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 282 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 282 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 282 R HN 0.000 nan 8.270 nan 0.000 0.535