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 1u2g_1_C DATA FIRST_RESID 30 DATA SEQUENCE SVKAGSAEDA AFIMKNASKV IIVPGYGMAV AQAQHALREM ADVLKKEGVE DATA SEQUENCE VSYAIHPVAG RMPGHMNVLL AEANVPYDEV FELEEINSSF QTADVAFVIG DATA SEQUENCE ANDVTNPAAK TDPSSPIYGM PILDVEKAGT VLFIKRSMAS GYAGVENELF DATA SEQUENCE FRNNTMMLFG DAKKMTEQIV QAMN 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.664 174.600 0.106 0.000 1.055 30 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 30 S CB 0.000 63.127 63.200 -0.121 0.000 0.593 31 V N 2.242 122.245 119.914 0.149 0.000 2.435 31 V HA 0.505 4.623 4.120 -0.004 0.000 0.290 31 V C 0.097 176.301 176.094 0.182 0.000 1.030 31 V CA -0.922 61.521 62.300 0.239 0.000 0.881 31 V CB 1.653 33.663 31.823 0.311 0.000 0.983 31 V HN 0.304 nan 8.190 nan 0.000 0.445 32 K N 3.747 124.243 120.400 0.159 0.000 2.171 32 K HA 0.554 4.872 4.320 -0.004 0.000 0.274 32 K C 0.353 177.010 176.600 0.094 0.000 1.110 32 K CA -0.083 56.273 56.287 0.114 0.000 0.952 32 K CB 0.031 32.588 32.500 0.096 0.000 1.309 32 K HN 0.928 nan 8.250 nan 0.000 0.414 33 A N 2.857 125.751 122.820 0.125 0.000 2.327 33 A HA 0.664 4.982 4.320 -0.004 0.000 0.255 33 A C 0.371 177.988 177.584 0.054 0.000 1.099 33 A CA 0.133 52.237 52.037 0.112 0.000 0.801 33 A CB 0.660 19.817 19.000 0.263 0.000 1.062 33 A HN 0.824 nan 8.150 nan 0.000 0.496 34 G N -1.288 107.522 108.800 0.017 0.000 2.660 34 G HA2 0.620 4.577 3.960 -0.004 0.000 0.290 34 G HA3 0.620 4.577 3.960 -0.004 0.000 0.290 34 G C -0.616 174.303 174.900 0.032 0.000 1.432 34 G CA 0.297 45.413 45.100 0.028 0.000 0.807 34 G HN 1.630 nan 8.290 nan 0.000 0.485 35 S N -1.166 114.563 115.700 0.049 0.000 2.745 35 S HA 0.744 5.211 4.470 -0.004 0.000 0.306 35 S C 1.498 176.122 174.600 0.039 0.000 1.137 35 S CA 0.393 58.622 58.200 0.048 0.000 0.900 35 S CB 1.482 64.717 63.200 0.057 0.000 1.176 35 S HN 1.846 nan 8.310 nan 0.000 0.520 36 A N 0.583 123.420 122.820 0.027 0.000 1.940 36 A HA -0.052 4.266 4.320 -0.004 0.000 0.219 36 A C 1.882 179.444 177.584 -0.037 0.000 1.176 36 A CA 1.994 54.035 52.037 0.006 0.000 0.631 36 A CB -1.261 17.739 19.000 0.001 0.000 0.814 36 A HN 0.865 nan 8.150 nan 0.000 0.446 37 E N 0.441 120.620 120.200 -0.035 0.000 2.047 37 E HA -0.123 4.225 4.350 -0.004 0.000 0.191 37 E C 1.643 178.197 176.600 -0.078 0.000 0.987 37 E CA 1.312 57.642 56.400 -0.116 0.000 0.799 37 E CB -0.245 29.450 29.700 -0.009 0.000 0.752 37 E HN 0.554 nan 8.360 nan 0.000 0.449 38 D N 0.283 120.757 120.400 0.123 0.000 2.104 38 D HA -0.172 4.465 4.640 -0.004 0.000 0.194 38 D C 1.804 178.210 176.300 0.177 0.000 0.994 38 D CA 1.628 55.774 54.000 0.243 0.000 0.830 38 D CB -0.404 40.489 40.800 0.155 0.000 0.959 38 D HN 0.221 nan 8.370 nan 0.000 0.452 39 A N 0.723 123.590 122.820 0.079 0.000 2.015 39 A HA 0.054 4.372 4.320 -0.004 0.000 0.219 39 A C 2.254 179.849 177.584 0.018 0.000 1.163 39 A CA 1.835 53.914 52.037 0.071 0.000 0.646 39 A CB -0.439 18.613 19.000 0.086 0.000 0.806 39 A HN 0.237 nan 8.150 nan 0.000 0.448 40 A N -1.132 121.635 122.820 -0.089 0.000 1.968 40 A HA 0.132 4.450 4.320 -0.004 0.000 0.217 40 A C 1.902 179.385 177.584 -0.168 0.000 1.169 40 A CA 1.002 52.930 52.037 -0.182 0.000 0.638 40 A CB -0.661 18.164 19.000 -0.291 0.000 0.812 40 A HN 0.481 nan 8.150 nan 0.000 0.446 41 F N 0.064 120.013 119.950 -0.002 0.000 2.102 41 F HA -0.128 4.398 4.527 -0.003 0.000 0.298 41 F C 2.137 177.934 175.800 -0.005 0.000 1.105 41 F CA 1.293 59.291 58.000 -0.003 0.000 1.239 41 F CB -0.376 38.627 39.000 0.003 0.000 0.991 41 F HN 0.103 nan 8.300 nan 0.000 0.474 42 I N -0.340 120.349 120.570 0.198 0.000 2.208 42 I HA -0.343 3.825 4.170 -0.004 0.000 0.245 42 I C 2.293 178.446 176.117 0.060 0.000 1.097 42 I CA 1.524 62.894 61.300 0.116 0.000 1.363 42 I CB -0.370 37.692 38.000 0.103 0.000 1.051 42 I HN 0.195 nan 8.210 nan 0.000 0.413 43 M N -0.469 119.145 119.600 0.023 0.000 2.287 43 M HA -0.095 4.382 4.480 -0.004 0.000 0.266 43 M C 2.197 178.477 176.300 -0.034 0.000 1.079 43 M CA 1.246 56.528 55.300 -0.030 0.000 1.146 43 M CB -0.222 32.315 32.600 -0.105 0.000 1.374 43 M HN 0.038 nan 8.290 nan 0.000 0.435 44 K N 0.486 120.874 120.400 -0.020 0.000 2.147 44 K HA -0.060 4.257 4.320 -0.004 0.000 0.205 44 K C 0.458 177.065 176.600 0.012 0.000 1.049 44 K CA 0.770 57.050 56.287 -0.013 0.000 0.936 44 K CB -0.123 32.374 32.500 -0.005 0.000 0.722 44 K HN 0.297 nan 8.250 nan 0.000 0.446 45 N N 0.831 119.553 118.700 0.037 0.000 2.758 45 N HA 0.127 4.865 4.740 -0.004 0.000 0.293 45 N C -1.124 174.396 175.510 0.017 0.000 1.273 45 N CA 0.085 53.154 53.050 0.033 0.000 1.022 45 N CB 0.981 39.498 38.487 0.051 0.000 1.334 45 N HN 0.079 nan 8.380 nan 0.000 0.519 46 A N -0.676 122.145 122.820 0.001 0.000 2.371 46 A HA 0.506 4.824 4.320 -0.004 0.000 0.311 46 A C 0.885 178.459 177.584 -0.017 0.000 1.068 46 A CA -0.525 51.507 52.037 -0.008 0.000 0.744 46 A CB 1.142 20.133 19.000 -0.015 0.000 1.239 46 A HN 0.154 nan 8.150 nan 0.000 0.435 47 S N 0.327 116.017 115.700 -0.017 0.000 2.436 47 S HA 0.046 4.513 4.470 -0.004 0.000 0.228 47 S C 0.714 175.293 174.600 -0.035 0.000 1.014 47 S CA 1.299 59.486 58.200 -0.023 0.000 0.950 47 S CB -0.102 63.087 63.200 -0.019 0.000 0.784 47 S HN 0.689 nan 8.310 nan 0.000 0.504 48 K N 0.737 121.112 120.400 -0.040 0.000 2.550 48 K HA 0.501 4.819 4.320 -0.004 0.000 0.252 48 K C -2.109 174.453 176.600 -0.063 0.000 0.943 48 K CA -0.387 55.864 56.287 -0.059 0.000 0.806 48 K CB 1.831 34.289 32.500 -0.069 0.000 1.289 48 K HN -0.134 nan 8.250 nan 0.000 0.435 49 V N 5.532 125.396 119.914 -0.085 0.000 2.525 49 V HA 0.477 4.594 4.120 -0.004 0.000 0.299 49 V C -0.581 175.442 176.094 -0.118 0.000 1.034 49 V CA -0.726 61.523 62.300 -0.084 0.000 0.863 49 V CB 1.630 33.388 31.823 -0.108 0.000 0.999 49 V HN 0.692 nan 8.190 nan 0.000 0.423 50 I N 5.652 126.167 120.570 -0.091 0.000 2.330 50 I HA 0.447 4.614 4.170 -0.004 0.000 0.289 50 I C -0.303 175.809 176.117 -0.009 0.000 1.001 50 I CA -0.356 60.868 61.300 -0.128 0.000 1.193 50 I CB 1.480 39.303 38.000 -0.296 0.000 1.345 50 I HN 0.451 nan 8.210 nan 0.000 0.461 51 I N 6.938 127.453 120.570 -0.092 0.000 2.416 51 I HA 0.144 4.312 4.170 -0.004 0.000 0.288 51 I C -0.139 176.044 176.117 0.109 0.000 1.051 51 I CA -0.319 60.993 61.300 0.020 0.000 1.375 51 I CB 1.163 39.022 38.000 -0.234 0.000 1.407 51 I HN 0.247 nan 8.210 nan 0.000 0.516 52 V N 8.899 128.891 119.914 0.131 0.000 2.250 52 V HA 0.268 4.385 4.120 -0.004 0.000 0.268 52 V C -2.124 174.022 176.094 0.088 0.000 1.043 52 V CA -1.561 60.818 62.300 0.131 0.000 0.814 52 V CB 0.719 32.598 31.823 0.093 0.000 1.072 52 V HN 0.579 nan 8.190 nan 0.000 0.451 53 P HA 0.488 nan 4.420 nan 0.000 0.278 53 P C 0.064 177.415 177.300 0.084 0.000 1.238 53 P CA 0.320 63.491 63.100 0.117 0.000 0.794 53 P CB 2.215 34.019 31.700 0.173 0.000 0.955 54 G N 0.496 109.326 108.800 0.049 0.000 2.866 54 G HA2 0.201 4.159 3.960 -0.004 0.000 0.289 54 G HA3 0.201 4.159 3.960 -0.004 0.000 0.289 54 G C -0.288 174.627 174.900 0.026 0.000 1.396 54 G CA -0.495 44.634 45.100 0.049 0.000 0.848 54 G HN 0.327 nan 8.290 nan 0.000 0.515 55 Y N 0.819 121.055 120.300 -0.107 0.000 2.102 55 Y HA -0.190 4.358 4.550 -0.003 0.000 0.280 55 Y C 2.618 178.467 175.900 -0.085 0.000 1.178 55 Y CA 2.996 60.998 58.100 -0.162 0.000 1.146 55 Y CB -0.566 37.840 38.460 -0.090 0.000 0.968 55 Y HN 0.484 nan 8.280 nan 0.000 0.504 56 G N 0.019 108.745 108.800 -0.123 0.000 2.450 56 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.220 56 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.220 56 G C 1.732 176.544 174.900 -0.147 0.000 1.130 56 G CA 0.986 45.980 45.100 -0.176 0.000 0.760 56 G HN 0.449 nan 8.290 nan 0.000 0.557 57 M N 0.935 120.482 119.600 -0.089 0.000 2.175 57 M HA 0.018 4.495 4.480 -0.004 0.000 0.264 57 M C 2.779 179.044 176.300 -0.058 0.000 1.063 57 M CA 1.642 56.917 55.300 -0.042 0.000 1.119 57 M CB -0.476 32.127 32.600 0.005 0.000 1.377 57 M HN 0.314 nan 8.290 nan 0.000 0.415 58 A N -0.590 122.160 122.820 -0.118 0.000 1.897 58 A HA -0.081 4.236 4.320 -0.004 0.000 0.215 58 A C 2.121 179.641 177.584 -0.107 0.000 1.181 58 A CA 1.544 53.539 52.037 -0.070 0.000 0.620 58 A CB -0.987 17.958 19.000 -0.092 0.000 0.821 58 A HN 0.356 nan 8.150 nan 0.000 0.443 59 V N -0.085 119.648 119.914 -0.302 0.000 2.332 59 V HA -0.267 3.850 4.120 -0.004 0.000 0.248 59 V C 2.923 178.951 176.094 -0.110 0.000 1.055 59 V CA 2.065 64.205 62.300 -0.266 0.000 1.038 59 V CB -1.073 30.498 31.823 -0.421 0.000 0.651 59 V HN 0.600 nan 8.190 nan 0.000 0.450 60 A N -1.819 120.950 122.820 -0.086 0.000 2.119 60 A HA -0.033 4.285 4.320 -0.004 0.000 0.216 60 A C 1.114 178.704 177.584 0.011 0.000 1.152 60 A CA 0.314 52.336 52.037 -0.026 0.000 0.708 60 A CB -0.150 18.841 19.000 -0.015 0.000 0.805 60 A HN 0.567 nan 8.150 nan 0.000 0.460 61 Q N -2.383 117.427 119.800 0.017 0.000 2.453 61 Q HA -0.241 4.097 4.340 -0.004 0.000 0.330 61 Q C 0.580 176.634 176.000 0.091 0.000 1.417 61 Q CA 0.791 56.632 55.803 0.062 0.000 0.902 61 Q CB -2.177 26.610 28.738 0.082 0.000 1.154 61 Q HN 0.881 nan 8.270 nan 0.000 0.395 62 A N -0.041 122.818 122.820 0.064 0.000 2.423 62 A HA 0.134 4.451 4.320 -0.004 0.000 0.246 62 A C 1.586 179.219 177.584 0.082 0.000 1.278 62 A CA 0.208 52.295 52.037 0.083 0.000 0.903 62 A CB 0.372 19.414 19.000 0.071 0.000 0.997 62 A HN 0.392 nan 8.150 nan 0.000 0.510 63 Q N -0.554 119.258 119.800 0.021 0.000 2.245 63 Q HA -0.059 4.278 4.340 -0.004 0.000 0.201 63 Q C 1.504 177.450 176.000 -0.089 0.000 0.955 63 Q CA 1.559 57.330 55.803 -0.053 0.000 0.870 63 Q CB -0.464 28.177 28.738 -0.162 0.000 0.945 63 Q HN 0.745 nan 8.270 nan 0.000 0.461 64 H N 0.523 119.618 119.070 0.042 0.000 2.326 64 H HA 0.104 4.658 4.556 -0.003 0.000 0.301 64 H C 1.947 177.297 175.328 0.035 0.000 1.081 64 H CA 1.491 57.557 56.048 0.029 0.000 1.334 64 H CB -0.177 29.596 29.762 0.018 0.000 1.385 64 H HN 0.395 nan 8.280 nan 0.000 0.504 65 A N 1.105 124.027 122.820 0.169 0.000 2.067 65 A HA -0.075 4.242 4.320 -0.004 0.000 0.219 65 A C 2.466 180.103 177.584 0.087 0.000 1.158 65 A CA 0.751 52.851 52.037 0.105 0.000 0.661 65 A CB -0.503 18.552 19.000 0.092 0.000 0.801 65 A HN 0.241 nan 8.150 nan 0.000 0.452 66 L N -0.282 121.006 121.223 0.108 0.000 2.023 66 L HA -0.029 4.309 4.340 -0.004 0.000 0.205 66 L C 2.385 179.324 176.870 0.115 0.000 1.073 66 L CA 2.024 56.942 54.840 0.131 0.000 0.745 66 L CB -0.533 41.643 42.059 0.194 0.000 0.900 66 L HN 0.385 nan 8.230 nan 0.000 0.435 67 R N -0.264 120.310 120.500 0.122 0.000 2.148 67 R HA -0.186 4.151 4.340 -0.004 0.000 0.227 67 R C 2.124 178.466 176.300 0.070 0.000 1.103 67 R CA 1.461 57.635 56.100 0.123 0.000 0.983 67 R CB -0.148 30.191 30.300 0.065 0.000 0.874 67 R HN 0.592 nan 8.270 nan 0.000 0.451 68 E N 0.240 120.473 120.200 0.055 0.000 2.051 68 E HA -0.213 4.135 4.350 -0.004 0.000 0.192 68 E C 2.030 178.627 176.600 -0.004 0.000 0.991 68 E CA 1.408 57.826 56.400 0.029 0.000 0.799 68 E CB -0.085 29.636 29.700 0.036 0.000 0.748 68 E HN 0.249 nan 8.360 nan 0.000 0.449 69 M N -0.047 119.538 119.600 -0.026 0.000 2.159 69 M HA -0.169 4.309 4.480 -0.004 0.000 0.263 69 M C 2.116 178.351 176.300 -0.109 0.000 1.063 69 M CA 1.622 56.864 55.300 -0.096 0.000 1.110 69 M CB -0.024 32.471 32.600 -0.175 0.000 1.374 69 M HN 0.208 nan 8.290 nan 0.000 0.411 70 A N 0.102 122.883 122.820 -0.064 0.000 1.930 70 A HA -0.168 4.150 4.320 -0.004 0.000 0.217 70 A C 1.600 179.171 177.584 -0.021 0.000 1.175 70 A CA 1.850 53.857 52.037 -0.051 0.000 0.627 70 A CB -0.700 18.326 19.000 0.042 0.000 0.815 70 A HN 0.507 nan 8.150 nan 0.000 0.443 71 D N -0.169 120.230 120.400 -0.002 0.000 2.144 71 D HA -0.097 4.541 4.640 -0.004 0.000 0.199 71 D C 2.038 178.326 176.300 -0.019 0.000 0.984 71 D CA 1.435 55.434 54.000 -0.001 0.000 0.834 71 D CB -0.285 40.519 40.800 0.006 0.000 0.955 71 D HN 0.248 nan 8.370 nan 0.000 0.465 72 V N 0.847 120.741 119.914 -0.034 0.000 2.453 72 V HA -0.166 3.952 4.120 -0.004 0.000 0.247 72 V C 2.404 178.467 176.094 -0.051 0.000 1.048 72 V CA 0.792 63.067 62.300 -0.042 0.000 1.049 72 V CB -0.227 31.565 31.823 -0.052 0.000 0.672 72 V HN 0.119 nan 8.190 nan 0.000 0.457 73 L N 0.085 121.266 121.223 -0.070 0.000 2.017 73 L HA -0.119 4.219 4.340 -0.004 0.000 0.208 73 L C 2.377 179.217 176.870 -0.050 0.000 1.073 73 L CA 1.825 56.620 54.840 -0.076 0.000 0.745 73 L CB -1.004 40.986 42.059 -0.114 0.000 0.894 73 L HN 0.266 nan 8.230 nan 0.000 0.432 74 K N -0.619 119.759 120.400 -0.038 0.000 2.209 74 K HA -0.221 4.096 4.320 -0.004 0.000 0.204 74 K C 2.057 178.647 176.600 -0.015 0.000 1.048 74 K CA 1.130 57.405 56.287 -0.020 0.000 0.940 74 K CB -0.058 32.440 32.500 -0.003 0.000 0.729 74 K HN 0.210 nan 8.250 nan 0.000 0.451 75 K N 1.275 121.664 120.400 -0.018 0.000 2.148 75 K HA -0.123 4.195 4.320 -0.004 0.000 0.204 75 K C 1.453 178.044 176.600 -0.015 0.000 1.050 75 K CA 1.143 57.422 56.287 -0.014 0.000 0.942 75 K CB 0.258 32.749 32.500 -0.015 0.000 0.724 75 K HN -0.008 nan 8.250 nan 0.000 0.446 76 E N -0.552 119.636 120.200 -0.020 0.000 2.427 76 E HA -0.026 4.321 4.350 -0.004 0.000 0.196 76 E C 1.066 177.657 176.600 -0.015 0.000 1.028 76 E CA 1.000 57.390 56.400 -0.018 0.000 0.864 76 E CB 0.501 30.188 29.700 -0.022 0.000 0.813 76 E HN 0.614 nan 8.360 nan 0.000 0.514 77 G N 0.586 109.377 108.800 -0.015 0.000 2.163 77 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.213 77 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.213 77 G C 0.385 175.275 174.900 -0.017 0.000 0.991 77 G CA 0.202 45.294 45.100 -0.013 0.000 0.653 77 G HN 0.140 nan 8.290 nan 0.000 0.518 78 V N 1.031 120.931 119.914 -0.025 0.000 2.775 78 V HA 0.389 4.507 4.120 -0.004 0.000 0.299 78 V C 0.686 176.760 176.094 -0.033 0.000 1.062 78 V CA -0.264 62.017 62.300 -0.033 0.000 1.063 78 V CB 1.476 33.271 31.823 -0.046 0.000 0.994 78 V HN 0.387 nan 8.190 nan 0.000 0.483 79 E N 2.343 122.520 120.200 -0.039 0.000 2.167 79 E HA 0.471 4.819 4.350 -0.004 0.000 0.284 79 E C -1.175 175.391 176.600 -0.056 0.000 1.016 79 E CA -0.368 56.011 56.400 -0.036 0.000 0.817 79 E CB 1.723 31.398 29.700 -0.042 0.000 1.080 79 E HN 0.423 nan 8.360 nan 0.000 0.397 80 V N 2.742 122.633 119.914 -0.039 0.000 2.495 80 V HA 0.443 4.561 4.120 -0.004 0.000 0.298 80 V C -0.110 175.974 176.094 -0.017 0.000 1.031 80 V CA -0.542 61.712 62.300 -0.077 0.000 0.871 80 V CB 1.629 33.398 31.823 -0.090 0.000 0.988 80 V HN 0.822 nan 8.190 nan 0.000 0.432 81 S N 3.458 119.108 115.700 -0.083 0.000 2.651 81 S HA 0.835 5.303 4.470 -0.004 0.000 0.279 81 S C -1.675 172.886 174.600 -0.065 0.000 1.148 81 S CA -0.824 57.433 58.200 0.095 0.000 0.837 81 S CB 1.832 65.074 63.200 0.071 0.000 1.138 81 S HN 0.395 nan 8.310 nan 0.000 0.478 82 Y N 0.050 120.474 120.300 0.207 0.000 2.376 82 Y HA 0.710 5.257 4.550 -0.004 0.000 0.340 82 Y C 0.218 176.237 175.900 0.198 0.000 0.965 82 Y CA -0.769 57.429 58.100 0.165 0.000 1.078 82 Y CB 2.075 40.614 38.460 0.133 0.000 1.193 82 Y HN 1.029 nan 8.280 nan 0.000 0.452 83 A N 4.957 127.945 122.820 0.280 0.000 2.273 83 A HA 0.660 4.978 4.320 -0.004 0.000 0.320 83 A C -0.942 176.800 177.584 0.264 0.000 1.358 83 A CA -0.544 51.650 52.037 0.261 0.000 0.910 83 A CB -0.193 18.982 19.000 0.291 0.000 1.159 83 A HN 0.563 nan 8.150 nan 0.000 0.526 84 I N 3.975 124.683 120.570 0.230 0.000 2.307 84 I HA 0.174 4.341 4.170 -0.004 0.000 0.289 84 I C 0.539 176.760 176.117 0.173 0.000 1.021 84 I CA -0.220 61.194 61.300 0.190 0.000 1.224 84 I CB 0.381 38.465 38.000 0.140 0.000 1.376 84 I HN 0.661 nan 8.210 nan 0.000 0.470 85 H N 9.145 128.275 119.070 0.100 0.000 2.732 85 H HA 0.152 4.706 4.556 -0.004 0.000 0.351 85 H C -1.454 173.905 175.328 0.052 0.000 1.090 85 H CA -1.008 55.083 56.048 0.072 0.000 1.431 85 H CB 1.810 31.607 29.762 0.057 0.000 1.447 85 H HN 0.317 nan 8.280 nan 0.000 0.582 86 P HA -0.149 nan 4.420 nan 0.000 0.221 86 P C 0.859 178.223 177.300 0.106 0.000 1.145 86 P CA 1.163 64.251 63.100 -0.020 0.000 0.795 86 P CB 0.155 31.785 31.700 -0.116 0.000 0.775 87 V N -4.774 115.319 119.914 0.298 0.000 2.915 87 V HA 0.677 4.795 4.120 -0.004 0.000 0.364 87 V C 0.513 176.675 176.094 0.115 0.000 1.354 87 V CA -1.061 61.344 62.300 0.174 0.000 1.213 87 V CB -0.481 31.410 31.823 0.114 0.000 1.268 87 V HN 0.001 nan 8.190 nan 0.000 0.557 88 A N 0.774 123.684 122.820 0.150 0.000 2.462 88 A HA 0.732 5.050 4.320 -0.004 0.000 0.243 88 A C 1.279 178.886 177.584 0.037 0.000 1.076 88 A CA 0.980 53.061 52.037 0.074 0.000 0.773 88 A CB -0.293 18.775 19.000 0.114 0.000 1.010 88 A HN 2.262 nan 8.150 nan 0.000 0.493 89 G N 1.347 110.137 108.800 -0.017 0.000 2.512 89 G HA2 -0.163 3.794 3.960 -0.004 0.000 0.240 89 G HA3 -0.163 3.794 3.960 -0.004 0.000 0.240 89 G C 0.337 175.171 174.900 -0.111 0.000 1.246 89 G CA 0.207 45.241 45.100 -0.110 0.000 0.919 89 G HN 0.896 nan 8.290 nan 0.000 0.577 90 R N -0.141 120.417 120.500 0.096 0.000 2.549 90 R HA 0.304 4.642 4.340 -0.004 0.000 0.344 90 R C 0.783 177.131 176.300 0.079 0.000 0.979 90 R CA 1.191 57.271 56.100 -0.032 0.000 1.140 90 R CB 0.132 30.351 30.300 -0.134 0.000 1.377 90 R HN 0.844 nan 8.270 nan 0.000 0.541 91 M N -1.514 118.205 119.600 0.199 0.000 2.569 91 M HA 0.607 5.085 4.480 -0.004 0.000 0.279 91 M C -2.891 173.456 176.300 0.079 0.000 1.253 91 M CA -2.191 53.149 55.300 0.067 0.000 0.867 91 M CB 2.240 34.830 32.600 -0.017 0.000 1.727 91 M HN -0.338 nan 8.290 nan 0.000 0.467 92 P HA 0.238 nan 4.420 nan 0.000 0.264 92 P C 0.779 178.103 177.300 0.041 0.000 1.193 92 P CA 1.238 64.358 63.100 0.034 0.000 0.763 92 P CB 0.482 32.188 31.700 0.010 0.000 0.810 93 G N 1.639 110.474 108.800 0.059 0.000 2.179 93 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.257 93 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.257 93 G C 0.926 175.888 174.900 0.103 0.000 1.010 93 G CA 0.715 45.852 45.100 0.061 0.000 0.736 93 G HN 0.727 nan 8.290 nan 0.000 0.513 94 H N -0.838 118.256 119.070 0.040 0.000 2.321 94 H HA -0.001 4.553 4.556 -0.004 0.000 0.300 94 H C 2.770 178.130 175.328 0.055 0.000 1.087 94 H CA 1.743 57.824 56.048 0.055 0.000 1.319 94 H CB 0.063 29.871 29.762 0.077 0.000 1.379 94 H HN 0.402 nan 8.280 nan 0.000 0.501 95 M N 0.345 120.085 119.600 0.233 0.000 2.229 95 M HA -0.108 4.370 4.480 -0.004 0.000 0.264 95 M C 1.730 178.086 176.300 0.092 0.000 1.063 95 M CA 1.221 56.605 55.300 0.140 0.000 1.114 95 M CB -1.079 31.588 32.600 0.113 0.000 1.387 95 M HN 0.356 nan 8.290 nan 0.000 0.420 96 N N 0.192 118.944 118.700 0.086 0.000 2.084 96 N HA -0.134 4.604 4.740 -0.004 0.000 0.190 96 N C 1.795 177.336 175.510 0.051 0.000 1.030 96 N CA 1.290 54.379 53.050 0.064 0.000 0.849 96 N CB -0.243 38.284 38.487 0.066 0.000 1.012 96 N HN 0.142 nan 8.380 nan 0.000 0.423 97 V N 1.000 120.945 119.914 0.050 0.000 2.407 97 V HA -0.115 4.003 4.120 -0.004 0.000 0.248 97 V C 1.645 177.742 176.094 0.005 0.000 1.055 97 V CA 1.446 63.761 62.300 0.025 0.000 1.049 97 V CB -0.302 31.528 31.823 0.011 0.000 0.662 97 V HN 0.284 nan 8.190 nan 0.000 0.455 98 L N -0.964 120.273 121.223 0.024 0.000 2.131 98 L HA -0.069 4.268 4.340 -0.004 0.000 0.206 98 L C 2.436 179.251 176.870 -0.093 0.000 1.087 98 L CA 1.240 56.072 54.840 -0.013 0.000 0.767 98 L CB -0.497 41.590 42.059 0.046 0.000 0.917 98 L HN 0.290 nan 8.230 nan 0.000 0.441 99 L N -0.017 121.158 121.223 -0.080 0.000 2.046 99 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 99 L C 2.892 179.657 176.870 -0.175 0.000 1.077 99 L CA 1.168 55.913 54.840 -0.157 0.000 0.747 99 L CB -0.711 41.229 42.059 -0.198 0.000 0.896 99 L HN 0.244 nan 8.230 nan 0.000 0.432 100 A N -0.356 122.389 122.820 -0.126 0.000 1.930 100 A HA -0.244 4.073 4.320 -0.004 0.000 0.217 100 A C 2.280 179.790 177.584 -0.124 0.000 1.175 100 A CA 1.718 53.665 52.037 -0.150 0.000 0.627 100 A CB -0.455 18.487 19.000 -0.095 0.000 0.815 100 A HN 0.484 nan 8.150 nan 0.000 0.443 101 E N -0.036 120.106 120.200 -0.098 0.000 2.106 101 E HA -0.093 4.254 4.350 -0.004 0.000 0.192 101 E C 1.812 178.355 176.600 -0.094 0.000 0.984 101 E CA 0.914 57.276 56.400 -0.064 0.000 0.806 101 E CB -0.199 29.477 29.700 -0.040 0.000 0.750 101 E HN 0.522 nan 8.360 nan 0.000 0.458 102 A N 0.742 123.412 122.820 -0.250 0.000 2.235 102 A HA -0.029 4.288 4.320 -0.004 0.000 0.208 102 A C 0.829 178.353 177.584 -0.100 0.000 1.172 102 A CA 0.752 52.632 52.037 -0.261 0.000 0.786 102 A CB -0.314 18.459 19.000 -0.377 0.000 0.804 102 A HN 0.504 nan 8.150 nan 0.000 0.479 103 N N -1.879 116.752 118.700 -0.115 0.000 2.815 103 N HA -0.151 4.587 4.740 -0.004 0.000 0.249 103 N C -0.128 175.302 175.510 -0.133 0.000 1.114 103 N CA 0.880 53.863 53.050 -0.112 0.000 0.717 103 N CB -2.181 36.273 38.487 -0.055 0.000 1.074 103 N HN 0.893 nan 8.380 nan 0.000 0.555 104 V N 0.253 120.058 119.914 -0.182 0.000 2.508 104 V HA 0.624 4.741 4.120 -0.004 0.000 0.281 104 V C -1.702 174.251 176.094 -0.235 0.000 1.041 104 V CA -1.142 61.035 62.300 -0.205 0.000 1.016 104 V CB 0.781 32.378 31.823 -0.378 0.000 0.984 104 V HN 0.171 nan 8.190 nan 0.000 0.478 105 P HA 0.149 nan 4.420 nan 0.000 0.271 105 P C -0.088 177.142 177.300 -0.117 0.000 1.218 105 P CA 0.024 63.027 63.100 -0.162 0.000 0.780 105 P CB 0.530 32.186 31.700 -0.073 0.000 0.901 106 Y N 2.070 122.293 120.300 -0.130 0.000 2.207 106 Y HA -0.238 4.311 4.550 -0.002 0.000 0.287 106 Y C 2.102 177.865 175.900 -0.228 0.000 1.156 106 Y CA 2.168 60.166 58.100 -0.169 0.000 1.182 106 Y CB -1.517 36.862 38.460 -0.135 0.000 0.979 106 Y HN 0.471 nan 8.280 nan 0.000 0.521 107 D N -0.713 119.680 120.400 -0.012 0.000 2.311 107 D HA -0.181 4.457 4.640 -0.004 0.000 0.212 107 D C 1.320 177.521 176.300 -0.165 0.000 0.972 107 D CA 1.551 55.492 54.000 -0.098 0.000 0.887 107 D CB -0.460 40.336 40.800 -0.007 0.000 0.915 107 D HN 0.422 nan 8.370 nan 0.000 0.497 108 E N -0.433 119.725 120.200 -0.071 0.000 2.447 108 E HA 0.117 4.465 4.350 -0.004 0.000 0.195 108 E C -0.246 176.411 176.600 0.096 0.000 1.028 108 E CA -0.080 56.397 56.400 0.128 0.000 0.876 108 E CB 0.860 30.721 29.700 0.268 0.000 0.885 108 E HN 0.138 nan 8.360 nan 0.000 0.500 109 V N 1.641 121.413 119.914 -0.236 0.000 2.439 109 V HA 0.292 4.410 4.120 -0.004 0.000 0.282 109 V C -0.582 175.244 176.094 -0.446 0.000 1.039 109 V CA -0.268 61.952 62.300 -0.134 0.000 0.913 109 V CB 0.534 32.303 31.823 -0.091 0.000 0.983 109 V HN 0.002 nan 8.190 nan 0.000 0.460 110 F N 2.129 122.130 119.950 0.085 0.000 2.576 110 F HA 0.515 5.040 4.527 -0.004 0.000 0.313 110 F C 0.452 176.276 175.800 0.040 0.000 1.078 110 F CA -0.939 57.086 58.000 0.042 0.000 0.921 110 F CB 1.699 40.713 39.000 0.024 0.000 1.232 110 F HN 0.597 nan 8.300 nan 0.000 0.459 111 E N 2.131 122.442 120.200 0.185 0.000 2.345 111 E HA 0.285 4.632 4.350 -0.004 0.000 0.259 111 E C 0.980 177.645 176.600 0.107 0.000 1.117 111 E CA -0.666 55.795 56.400 0.102 0.000 0.913 111 E CB 1.499 31.222 29.700 0.038 0.000 1.057 111 E HN 0.797 nan 8.360 nan 0.000 0.432 112 L N 0.891 122.145 121.223 0.052 0.000 2.021 112 L HA -0.283 4.054 4.340 -0.004 0.000 0.215 112 L C 2.069 178.971 176.870 0.052 0.000 1.074 112 L CA 1.964 56.832 54.840 0.047 0.000 0.760 112 L CB -0.184 41.828 42.059 -0.077 0.000 0.889 112 L HN 0.682 nan 8.230 nan 0.000 0.433 113 E N -0.706 119.508 120.200 0.023 0.000 2.274 113 E HA -0.225 4.123 4.350 -0.004 0.000 0.194 113 E C 1.707 178.326 176.600 0.031 0.000 0.996 113 E CA 1.214 57.626 56.400 0.020 0.000 0.840 113 E CB 0.033 29.734 29.700 0.002 0.000 0.772 113 E HN 0.760 nan 8.360 nan 0.000 0.491 114 E N 0.135 120.367 120.200 0.054 0.000 2.472 114 E HA 0.028 4.376 4.350 -0.004 0.000 0.196 114 E C 1.683 178.271 176.600 -0.021 0.000 1.033 114 E CA 0.120 56.550 56.400 0.049 0.000 0.886 114 E CB 0.269 30.042 29.700 0.122 0.000 0.944 114 E HN 0.220 nan 8.360 nan 0.000 0.492 115 I N 0.137 120.697 120.570 -0.016 0.000 4.288 115 I HA 0.092 4.260 4.170 -0.004 0.000 0.331 115 I C 1.320 177.389 176.117 -0.079 0.000 1.322 115 I CA -0.067 61.147 61.300 -0.144 0.000 1.149 115 I CB 0.402 38.318 38.000 -0.140 0.000 1.112 115 I HN -0.064 nan 8.210 nan 0.000 0.403 116 N N 1.082 119.836 118.700 0.090 0.000 2.205 116 N HA -0.176 4.562 4.740 -0.004 0.000 0.186 116 N C 1.972 177.608 175.510 0.209 0.000 1.015 116 N CA 1.893 55.096 53.050 0.255 0.000 0.862 116 N CB -0.074 38.512 38.487 0.165 0.000 0.986 116 N HN 0.487 nan 8.380 nan 0.000 0.429 117 S N -1.363 114.375 115.700 0.063 0.000 2.453 117 S HA 0.063 4.530 4.470 -0.004 0.000 0.231 117 S C 1.893 176.489 174.600 -0.006 0.000 1.005 117 S CA 0.591 58.810 58.200 0.033 0.000 0.949 117 S CB -0.138 63.061 63.200 -0.002 0.000 0.774 117 S HN 0.087 nan 8.310 nan 0.000 0.510 118 S N 1.127 116.765 115.700 -0.103 0.000 2.481 118 S HA 0.213 4.681 4.470 -0.004 0.000 0.231 118 S C 1.063 175.551 174.600 -0.186 0.000 0.996 118 S CA 0.385 58.467 58.200 -0.197 0.000 0.942 118 S CB -0.549 62.443 63.200 -0.347 0.000 0.768 118 S HN 0.582 nan 8.310 nan 0.000 0.520 119 F N 2.233 122.152 119.950 -0.052 0.000 2.269 119 F HA -0.136 4.388 4.527 -0.004 0.000 0.301 119 F C 2.534 178.315 175.800 -0.033 0.000 1.082 119 F CA 0.891 58.867 58.000 -0.040 0.000 1.360 119 F CB -0.385 38.597 39.000 -0.030 0.000 1.041 119 F HN 0.233 nan 8.300 nan 0.000 0.512 120 Q N -0.539 119.337 119.800 0.127 0.000 2.084 120 Q HA -0.186 4.151 4.340 -0.004 0.000 0.202 120 Q C 2.176 178.192 176.000 0.028 0.000 0.978 120 Q CA 2.076 57.917 55.803 0.064 0.000 0.844 120 Q CB -0.452 28.309 28.738 0.038 0.000 0.898 120 Q HN 0.448 nan 8.270 nan 0.000 0.426 121 T N -2.465 112.086 114.554 -0.005 0.000 3.129 121 T HA 0.376 4.723 4.350 -0.004 0.000 0.251 121 T C 0.474 175.154 174.700 -0.033 0.000 1.117 121 T CA 0.065 62.149 62.100 -0.027 0.000 1.034 121 T CB 0.223 69.059 68.868 -0.054 0.000 0.968 121 T HN 0.183 nan 8.240 nan 0.000 0.526 122 A N 1.233 124.042 122.820 -0.019 0.000 2.301 122 A HA 0.438 4.755 4.320 -0.004 0.000 0.298 122 A C 0.944 178.538 177.584 0.017 0.000 1.185 122 A CA -0.656 51.370 52.037 -0.019 0.000 0.830 122 A CB 0.466 19.454 19.000 -0.020 0.000 1.112 122 A HN 0.271 nan 8.150 nan 0.000 0.508 123 D N 0.597 121.000 120.400 0.004 0.000 2.149 123 D HA -0.016 4.622 4.640 -0.004 0.000 0.201 123 D C 0.836 177.155 176.300 0.032 0.000 0.972 123 D CA 2.164 56.173 54.000 0.015 0.000 0.835 123 D CB 0.146 40.949 40.800 0.005 0.000 0.966 123 D HN 0.554 nan 8.370 nan 0.000 0.476 124 V N -2.443 117.492 119.914 0.034 0.000 2.841 124 V HA 0.774 4.892 4.120 -0.004 0.000 0.310 124 V C -1.271 174.874 176.094 0.085 0.000 1.090 124 V CA -1.159 61.175 62.300 0.056 0.000 0.930 124 V CB 2.022 33.879 31.823 0.056 0.000 1.014 124 V HN -0.008 nan 8.190 nan 0.000 0.425 125 A N 4.691 127.571 122.820 0.101 0.000 2.256 125 A HA 0.743 5.060 4.320 -0.004 0.000 0.317 125 A C -0.822 176.802 177.584 0.065 0.000 1.318 125 A CA -0.378 51.741 52.037 0.137 0.000 0.894 125 A CB 0.315 19.401 19.000 0.144 0.000 1.165 125 A HN 1.333 nan 8.150 nan 0.000 0.525 126 F N 4.779 124.693 119.950 -0.060 0.000 2.451 126 F HA 0.404 4.929 4.527 -0.004 0.000 0.356 126 F C -0.175 175.562 175.800 -0.104 0.000 1.178 126 F CA -0.501 57.444 58.000 -0.092 0.000 1.210 126 F CB 0.524 39.474 39.000 -0.083 0.000 1.504 126 F HN 0.262 nan 8.300 nan 0.000 0.598 127 V N 8.300 127.916 119.914 -0.496 0.000 2.372 127 V HA 0.137 4.255 4.120 -0.004 0.000 0.261 127 V C 0.279 176.060 176.094 -0.522 0.000 1.055 127 V CA -0.339 61.679 62.300 -0.470 0.000 0.930 127 V CB 0.848 32.241 31.823 -0.717 0.000 1.031 127 V HN 0.635 nan 8.190 nan 0.000 0.479 128 I N 4.886 125.235 120.570 -0.369 0.000 2.388 128 I HA 0.620 4.788 4.170 -0.004 0.000 0.281 128 I C 1.031 177.095 176.117 -0.089 0.000 1.046 128 I CA 0.352 61.475 61.300 -0.295 0.000 1.187 128 I CB 0.463 38.326 38.000 -0.228 0.000 1.351 128 I HN 0.816 nan 8.210 nan 0.000 0.472 129 G N 4.565 113.338 108.800 -0.046 0.000 2.162 129 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.260 129 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.260 129 G C 0.231 175.173 174.900 0.070 0.000 0.976 129 G CA 0.198 45.306 45.100 0.013 0.000 0.655 129 G HN 1.040 nan 8.290 nan 0.000 0.533 130 A N -0.906 121.964 122.820 0.085 0.000 2.281 130 A HA 0.884 5.202 4.320 -0.004 0.000 0.329 130 A C 0.629 178.359 177.584 0.243 0.000 1.122 130 A CA 0.550 52.658 52.037 0.119 0.000 0.850 130 A CB 1.419 20.457 19.000 0.064 0.000 1.207 130 A HN 0.762 nan 8.150 nan 0.000 0.495 131 N N -1.311 117.510 118.700 0.202 0.000 2.798 131 N HA -0.051 4.686 4.740 -0.004 0.000 0.341 131 N C 0.492 176.053 175.510 0.084 0.000 0.704 131 N CA 0.712 53.908 53.050 0.242 0.000 1.540 131 N CB -0.417 38.215 38.487 0.242 0.000 1.182 131 N HN 0.411 nan 8.380 nan 0.000 1.597 132 D N 1.097 121.516 120.400 0.033 0.000 2.133 132 D HA -0.085 4.552 4.640 -0.004 0.000 0.195 132 D C 1.849 178.081 176.300 -0.113 0.000 0.997 132 D CA 1.104 55.084 54.000 -0.033 0.000 0.840 132 D CB -0.272 40.520 40.800 -0.012 0.000 0.947 132 D HN 0.175 nan 8.370 nan 0.000 0.452 133 V N 0.747 120.555 119.914 -0.177 0.000 2.688 133 V HA -0.210 3.908 4.120 -0.004 0.000 0.256 133 V C 2.298 178.295 176.094 -0.162 0.000 1.084 133 V CA 2.189 64.267 62.300 -0.369 0.000 1.103 133 V CB -0.631 31.003 31.823 -0.315 0.000 0.688 133 V HN 0.436 nan 8.190 nan 0.000 0.480 134 T N -3.874 110.645 114.554 -0.059 0.000 3.023 134 T HA 0.115 4.463 4.350 -0.004 0.000 0.253 134 T C 0.781 175.451 174.700 -0.050 0.000 1.038 134 T CA -0.219 61.857 62.100 -0.040 0.000 0.962 134 T CB -0.232 68.657 68.868 0.035 0.000 1.018 134 T HN 0.299 nan 8.240 nan 0.000 0.521 135 N N 3.652 122.310 118.700 -0.070 0.000 2.431 135 N HA 0.161 4.899 4.740 -0.004 0.000 0.265 135 N C -1.656 173.806 175.510 -0.081 0.000 1.184 135 N CA -1.803 51.180 53.050 -0.112 0.000 0.943 135 N CB 1.769 40.181 38.487 -0.126 0.000 1.080 135 N HN 0.129 nan 8.380 nan 0.000 0.477 136 P HA 0.004 nan 4.420 nan 0.000 0.241 136 P C 0.644 177.933 177.300 -0.018 0.000 1.191 136 P CA 0.367 63.436 63.100 -0.053 0.000 0.771 136 P CB 0.173 31.835 31.700 -0.064 0.000 0.929 137 A N 0.838 123.641 122.820 -0.027 0.000 2.125 137 A HA 0.012 4.329 4.320 -0.004 0.000 0.219 137 A C 2.345 179.988 177.584 0.098 0.000 1.156 137 A CA 1.461 53.508 52.037 0.017 0.000 0.671 137 A CB -1.252 17.740 19.000 -0.013 0.000 0.794 137 A HN 0.236 nan 8.150 nan 0.000 0.459 138 A N 0.622 123.484 122.820 0.070 0.000 2.019 138 A HA -0.132 4.186 4.320 -0.004 0.000 0.219 138 A C 1.910 179.548 177.584 0.090 0.000 1.164 138 A CA 1.747 53.835 52.037 0.086 0.000 0.644 138 A CB -0.313 18.698 19.000 0.019 0.000 0.805 138 A HN 0.727 nan 8.150 nan 0.000 0.449 139 K N -2.740 117.721 120.400 0.102 0.000 2.438 139 K HA 0.239 4.556 4.320 -0.004 0.000 0.206 139 K C 0.820 177.553 176.600 0.222 0.000 1.081 139 K CA 0.695 57.049 56.287 0.112 0.000 1.053 139 K CB 0.332 32.842 32.500 0.017 0.000 0.908 139 K HN 0.134 nan 8.250 nan 0.000 0.556 140 T N 0.455 115.119 114.554 0.183 0.000 3.053 140 T HA -0.026 4.321 4.350 -0.004 0.000 0.236 140 T C -0.088 174.640 174.700 0.047 0.000 0.996 140 T CA 0.502 62.663 62.100 0.102 0.000 1.185 140 T CB -0.122 68.769 68.868 0.039 0.000 0.892 140 T HN 0.176 nan 8.240 nan 0.000 0.432 141 D N 2.670 123.078 120.400 0.014 0.000 2.339 141 D HA 0.231 4.868 4.640 -0.004 0.000 0.241 141 D C -1.943 174.116 176.300 -0.402 0.000 1.183 141 D CA -2.530 51.398 54.000 -0.119 0.000 0.859 141 D CB 1.615 42.381 40.800 -0.056 0.000 1.067 141 D HN 0.005 nan 8.370 nan 0.000 0.484 142 P HA -0.074 nan 4.420 nan 0.000 0.221 142 P C 0.958 177.913 177.300 -0.574 0.000 1.150 142 P CA 0.722 63.090 63.100 -1.221 0.000 0.800 142 P CB 0.157 31.438 31.700 -0.699 0.000 0.787 143 S N -2.521 113.007 115.700 -0.287 0.000 2.593 143 S HA 0.098 4.566 4.470 -0.004 0.000 0.217 143 S C 1.049 175.609 174.600 -0.066 0.000 0.966 143 S CA -0.314 57.806 58.200 -0.133 0.000 0.914 143 S CB -0.890 62.254 63.200 -0.093 0.000 0.776 143 S HN -0.005 nan 8.310 nan 0.000 0.523 144 S N 2.529 118.195 115.700 -0.056 0.000 2.576 144 S HA 0.316 4.784 4.470 -0.004 0.000 0.276 144 S C -1.584 173.055 174.600 0.066 0.000 1.339 144 S CA -1.230 56.980 58.200 0.017 0.000 1.039 144 S CB 0.721 63.949 63.200 0.046 0.000 0.902 144 S HN 0.139 nan 8.310 nan 0.000 0.516 145 P HA 0.004 nan 4.420 nan 0.000 0.220 145 P C 0.868 178.221 177.300 0.088 0.000 1.148 145 P CA 0.914 64.053 63.100 0.065 0.000 0.803 145 P CB -0.185 31.542 31.700 0.045 0.000 0.782 146 I N -6.456 114.168 120.570 0.090 0.000 3.861 146 I HA 0.206 4.373 4.170 -0.004 0.000 0.329 146 I C 0.230 176.411 176.117 0.108 0.000 1.321 146 I CA -0.747 60.601 61.300 0.081 0.000 1.126 146 I CB -0.796 37.233 38.000 0.048 0.000 1.018 146 I HN -0.254 nan 8.210 nan 0.000 0.407 147 Y N 3.215 123.520 120.300 0.008 0.000 2.544 147 Y HA 0.419 4.967 4.550 -0.004 0.000 0.330 147 Y C 1.348 177.256 175.900 0.013 0.000 1.136 147 Y CA 0.895 58.999 58.100 0.007 0.000 1.417 147 Y CB 0.606 39.068 38.460 0.004 0.000 1.229 147 Y HN 0.444 nan 8.280 nan 0.000 0.532 148 G N 4.527 113.009 108.800 -0.530 0.000 2.254 148 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.225 148 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.225 148 G C 0.370 175.167 174.900 -0.172 0.000 1.003 148 G CA 0.016 44.867 45.100 -0.415 0.000 0.622 148 G HN 0.719 nan 8.290 nan 0.000 0.507 149 M N 2.915 122.467 119.600 -0.080 0.000 2.227 149 M HA 0.413 4.891 4.480 -0.004 0.000 0.349 149 M C -2.064 174.249 176.300 0.021 0.000 1.443 149 M CA -1.391 53.909 55.300 0.001 0.000 1.110 149 M CB 0.546 33.174 32.600 0.046 0.000 1.773 149 M HN 0.007 nan 8.290 nan 0.000 0.463 150 P HA 0.188 nan 4.420 nan 0.000 0.268 150 P C -1.082 176.331 177.300 0.189 0.000 1.205 150 P CA -0.024 63.100 63.100 0.041 0.000 0.771 150 P CB 0.269 31.958 31.700 -0.017 0.000 0.858 151 I N -1.013 119.640 120.570 0.137 0.000 3.067 151 I HA 0.502 4.670 4.170 -0.004 0.000 0.312 151 I C -0.725 175.467 176.117 0.125 0.000 1.073 151 I CA -1.554 59.858 61.300 0.187 0.000 1.016 151 I CB 1.298 39.324 38.000 0.043 0.000 1.227 151 I HN 0.003 nan 8.210 nan 0.000 0.456 152 L N 2.304 123.605 121.223 0.129 0.000 2.360 152 L HA 0.234 4.571 4.340 -0.004 0.000 0.276 152 L C -0.234 176.460 176.870 -0.295 0.000 1.121 152 L CA -0.108 54.724 54.840 -0.012 0.000 0.845 152 L CB 0.167 42.254 42.059 0.048 0.000 1.143 152 L HN 0.561 nan 8.230 nan 0.000 0.452 153 D N 3.291 123.451 120.400 -0.401 0.000 2.801 153 D HA 0.013 4.651 4.640 -0.004 0.000 0.232 153 D C 1.436 177.232 176.300 -0.839 0.000 1.128 153 D CA 0.110 53.861 54.000 -0.415 0.000 1.003 153 D CB 0.784 41.497 40.800 -0.145 0.000 1.110 153 D HN 0.468 nan 8.370 nan 0.000 0.477 154 V N -0.510 118.869 119.914 -0.892 0.000 2.759 154 V HA -0.207 3.910 4.120 -0.004 0.000 0.256 154 V C 2.044 177.946 176.094 -0.321 0.000 1.080 154 V CA 1.297 63.102 62.300 -0.824 0.000 1.101 154 V CB -0.586 30.927 31.823 -0.518 0.000 0.698 154 V HN 0.346 nan 8.190 nan 0.000 0.477 155 E N 1.099 121.168 120.200 -0.219 0.000 2.268 155 E HA -0.261 4.087 4.350 -0.004 0.000 0.195 155 E C 1.984 178.557 176.600 -0.046 0.000 0.995 155 E CA 1.304 57.649 56.400 -0.092 0.000 0.836 155 E CB -0.421 29.237 29.700 -0.070 0.000 0.763 155 E HN 0.635 nan 8.360 nan 0.000 0.491 156 K N 0.801 121.175 120.400 -0.044 0.000 2.362 156 K HA 0.063 4.381 4.320 -0.004 0.000 0.200 156 K C 0.852 177.493 176.600 0.068 0.000 1.046 156 K CA 0.484 56.788 56.287 0.027 0.000 0.952 156 K CB 0.066 32.606 32.500 0.066 0.000 0.753 156 K HN 0.186 nan 8.250 nan 0.000 0.466 157 A N 0.113 122.985 122.820 0.086 0.000 2.366 157 A HA 0.332 4.649 4.320 -0.004 0.000 0.249 157 A C 1.469 179.085 177.584 0.053 0.000 1.084 157 A CA 0.185 52.282 52.037 0.099 0.000 0.794 157 A CB 0.318 19.405 19.000 0.144 0.000 1.034 157 A HN 0.303 nan 8.150 nan 0.000 0.491 158 G N -0.427 108.401 108.800 0.046 0.000 2.476 158 G HA2 0.099 4.057 3.960 -0.004 0.000 0.218 158 G HA3 0.099 4.057 3.960 -0.004 0.000 0.218 158 G C 0.770 175.691 174.900 0.035 0.000 1.164 158 G CA 1.747 46.868 45.100 0.035 0.000 0.768 158 G HN 1.058 nan 8.290 nan 0.000 0.560 159 T N -1.552 113.026 114.554 0.039 0.000 2.916 159 T HA 0.503 4.851 4.350 -0.004 0.000 0.305 159 T C -1.451 173.265 174.700 0.026 0.000 1.119 159 T CA -0.595 61.528 62.100 0.038 0.000 1.008 159 T CB 1.998 70.893 68.868 0.045 0.000 1.129 159 T HN 0.017 nan 8.240 nan 0.000 0.480 160 V N 4.794 124.715 119.914 0.012 0.000 2.459 160 V HA 0.599 4.717 4.120 -0.004 0.000 0.295 160 V C -0.943 175.117 176.094 -0.058 0.000 1.029 160 V CA -0.820 61.443 62.300 -0.062 0.000 0.874 160 V CB 1.449 33.218 31.823 -0.089 0.000 0.985 160 V HN 0.673 nan 8.190 nan 0.000 0.438 161 L N 5.480 126.621 121.223 -0.138 0.000 2.294 161 L HA 0.546 4.884 4.340 -0.004 0.000 0.283 161 L C -0.592 176.088 176.870 -0.317 0.000 1.015 161 L CA -0.115 54.655 54.840 -0.117 0.000 0.831 161 L CB 0.872 42.936 42.059 0.009 0.000 1.217 161 L HN 0.418 nan 8.230 nan 0.000 0.420 162 F N 4.221 124.065 119.950 -0.177 0.000 2.405 162 F HA 0.475 4.999 4.527 -0.004 0.000 0.355 162 F C 0.495 176.120 175.800 -0.291 0.000 1.121 162 F CA -0.282 57.592 58.000 -0.210 0.000 1.112 162 F CB 1.065 39.974 39.000 -0.151 0.000 1.126 162 F HN 0.241 nan 8.300 nan 0.000 0.481 163 I N 5.985 126.475 120.570 -0.133 0.000 2.307 163 I HA 0.361 4.528 4.170 -0.004 0.000 0.289 163 I C -0.690 175.400 176.117 -0.045 0.000 1.021 163 I CA -0.465 60.755 61.300 -0.134 0.000 1.224 163 I CB 0.781 38.661 38.000 -0.199 0.000 1.376 163 I HN 0.623 nan 8.210 nan 0.000 0.470 164 K N 4.525 124.908 120.400 -0.028 0.000 2.597 164 K HA 0.511 4.829 4.320 -0.004 0.000 0.282 164 K C -0.347 176.325 176.600 0.120 0.000 0.975 164 K CA -1.011 55.297 56.287 0.034 0.000 0.867 164 K CB 1.641 34.159 32.500 0.031 0.000 1.465 164 K HN 0.234 nan 8.250 nan 0.000 0.417 165 R N 0.333 120.894 120.500 0.102 0.000 2.075 165 R HA -0.037 4.301 4.340 -0.004 0.000 0.232 165 R C 0.934 177.306 176.300 0.120 0.000 1.126 165 R CA 2.041 58.205 56.100 0.107 0.000 0.963 165 R CB -0.136 30.191 30.300 0.046 0.000 0.858 165 R HN 0.808 nan 8.270 nan 0.000 0.435 166 S N -1.646 114.097 115.700 0.072 0.000 2.900 166 S HA 0.307 4.775 4.470 -0.004 0.000 0.320 166 S C 0.378 174.934 174.600 -0.073 0.000 1.130 166 S CA -0.899 57.240 58.200 -0.102 0.000 0.863 166 S CB 1.141 64.285 63.200 -0.093 0.000 1.295 166 S HN -0.147 nan 8.310 nan 0.000 0.596 167 M N 1.221 120.717 119.600 -0.174 0.000 2.505 167 M HA 0.373 4.851 4.480 -0.004 0.000 0.230 167 M C 0.780 177.081 176.300 0.002 0.000 1.153 167 M CA -0.178 55.068 55.300 -0.090 0.000 0.997 167 M CB -1.132 31.420 32.600 -0.080 0.000 1.606 167 M HN 0.822 nan 8.290 nan 0.000 0.481 168 A N 1.198 124.021 122.820 0.005 0.000 2.425 168 A HA 0.339 4.657 4.320 -0.004 0.000 0.242 168 A C 0.958 178.605 177.584 0.105 0.000 1.077 168 A CA -0.106 51.960 52.037 0.048 0.000 0.781 168 A CB 0.191 19.211 19.000 0.034 0.000 1.020 168 A HN 0.540 nan 8.150 nan 0.000 0.494 169 S N 1.307 117.074 115.700 0.112 0.000 2.626 169 S HA 0.570 5.038 4.470 -0.004 0.000 0.257 169 S C 0.794 175.470 174.600 0.126 0.000 1.288 169 S CA -0.194 58.087 58.200 0.134 0.000 0.980 169 S CB 0.478 63.729 63.200 0.085 0.000 0.975 169 S HN 1.371 nan 8.310 nan 0.000 0.577 170 G N -0.930 107.946 108.800 0.126 0.000 2.574 170 G HA2 0.324 4.282 3.960 -0.004 0.000 0.248 170 G HA3 0.324 4.282 3.960 -0.004 0.000 0.248 170 G C 0.271 175.247 174.900 0.126 0.000 1.422 170 G CA -0.371 44.814 45.100 0.143 0.000 1.051 170 G HN 0.820 nan 8.290 nan 0.000 0.560 171 Y N 0.665 120.972 120.300 0.012 0.000 2.165 171 Y HA -0.081 4.467 4.550 -0.004 0.000 0.286 171 Y C 2.850 178.745 175.900 -0.008 0.000 1.155 171 Y CA 2.409 60.498 58.100 -0.019 0.000 1.164 171 Y CB -0.195 38.226 38.460 -0.064 0.000 0.978 171 Y HN 0.302 nan 8.280 nan 0.000 0.513 172 A N -0.261 122.634 122.820 0.126 0.000 2.067 172 A HA 0.160 4.478 4.320 -0.004 0.000 0.219 172 A C 1.867 179.438 177.584 -0.021 0.000 1.158 172 A CA 1.141 53.209 52.037 0.051 0.000 0.661 172 A CB -1.380 17.671 19.000 0.086 0.000 0.801 172 A HN 1.027 nan 8.150 nan 0.000 0.452 173 G N -1.247 107.545 108.800 -0.014 0.000 2.212 173 G HA2 -0.006 3.952 3.960 -0.004 0.000 0.255 173 G HA3 -0.006 3.952 3.960 -0.004 0.000 0.255 173 G C 0.125 175.028 174.900 0.005 0.000 1.062 173 G CA 0.624 45.714 45.100 -0.016 0.000 0.815 173 G HN 1.828 nan 8.290 nan 0.000 0.497 174 V N -4.326 115.598 119.914 0.016 0.000 3.040 174 V HA 0.918 5.036 4.120 -0.004 0.000 0.312 174 V C 0.121 176.221 176.094 0.010 0.000 1.115 174 V CA -1.670 60.637 62.300 0.011 0.000 0.998 174 V CB 2.136 33.957 31.823 -0.003 0.000 1.042 174 V HN 0.161 nan 8.190 nan 0.000 0.433 175 E N 2.138 122.346 120.200 0.015 0.000 2.349 175 E HA 0.315 4.663 4.350 -0.004 0.000 0.262 175 E C -0.832 175.633 176.600 -0.225 0.000 1.088 175 E CA -0.274 56.128 56.400 0.004 0.000 0.899 175 E CB 1.018 30.811 29.700 0.155 0.000 1.044 175 E HN 0.738 nan 8.360 nan 0.000 0.420 176 N N 1.600 119.921 118.700 -0.632 0.000 2.446 176 N HA 0.034 4.771 4.740 -0.004 0.000 0.265 176 N C 0.403 175.260 175.510 -1.088 0.000 0.975 176 N CA -0.050 52.395 53.050 -1.007 0.000 0.928 176 N CB 0.865 38.280 38.487 -1.786 0.000 1.160 176 N HN 0.358 nan 8.380 nan 0.000 0.495 177 E N 2.502 122.300 120.200 -0.670 0.000 2.130 177 E HA -0.176 4.172 4.350 -0.004 0.000 0.196 177 E C 1.364 177.537 176.600 -0.712 0.000 0.998 177 E CA 1.143 57.157 56.400 -0.644 0.000 0.806 177 E CB 0.168 29.708 29.700 -0.267 0.000 0.738 177 E HN 0.628 nan 8.360 nan 0.000 0.459 178 L N 0.120 121.018 121.223 -0.542 0.000 2.127 178 L HA -0.193 4.144 4.340 -0.004 0.000 0.211 178 L C 2.186 178.938 176.870 -0.197 0.000 1.089 178 L CA 0.627 55.317 54.840 -0.251 0.000 0.757 178 L CB -0.503 41.561 42.059 0.008 0.000 0.899 178 L HN 0.116 nan 8.230 nan 0.000 0.434 179 F N 0.664 120.256 119.950 -0.596 0.000 2.091 179 F HA -0.224 4.300 4.527 -0.004 0.000 0.299 179 F C 1.888 177.569 175.800 -0.197 0.000 1.103 179 F CA 0.930 58.645 58.000 -0.476 0.000 1.228 179 F CB -1.272 37.459 39.000 -0.447 0.000 0.984 179 F HN 0.076 nan 8.300 nan 0.000 0.477 180 F N -0.680 119.371 119.950 0.169 0.000 2.730 180 F HA 0.391 4.916 4.527 -0.004 0.000 0.295 180 F C 0.738 176.583 175.800 0.076 0.000 1.143 180 F CA -1.081 56.985 58.000 0.110 0.000 1.367 180 F CB -1.094 37.959 39.000 0.088 0.000 0.970 180 F HN -0.300 nan 8.300 nan 0.000 0.514 181 R N 1.125 121.661 120.500 0.061 0.000 2.582 181 R HA 0.195 4.533 4.340 -0.004 0.000 0.271 181 R C 1.413 177.768 176.300 0.092 0.000 1.078 181 R CA -0.167 55.970 56.100 0.062 0.000 1.127 181 R CB 0.417 30.729 30.300 0.019 0.000 1.038 181 R HN 0.104 nan 8.270 nan 0.000 0.500 182 N N 1.721 120.467 118.700 0.077 0.000 2.149 182 N HA -0.151 4.586 4.740 -0.004 0.000 0.188 182 N C 0.018 175.567 175.510 0.065 0.000 1.019 182 N CA 1.179 54.271 53.050 0.070 0.000 0.857 182 N CB -0.014 38.506 38.487 0.055 0.000 0.997 182 N HN 0.533 nan 8.380 nan 0.000 0.426 183 N N 0.267 119.002 118.700 0.058 0.000 2.313 183 N HA 0.043 4.780 4.740 -0.004 0.000 0.207 183 N C -0.371 175.178 175.510 0.066 0.000 1.141 183 N CA 0.244 53.326 53.050 0.054 0.000 0.830 183 N CB 0.615 39.126 38.487 0.041 0.000 1.008 183 N HN 0.056 nan 8.380 nan 0.000 0.481 184 T N 1.105 115.712 114.554 0.090 0.000 2.888 184 T HA 0.509 4.857 4.350 -0.004 0.000 0.284 184 T C -0.092 174.675 174.700 0.111 0.000 1.017 184 T CA -0.541 61.636 62.100 0.128 0.000 1.022 184 T CB 2.147 71.136 68.868 0.202 0.000 1.013 184 T HN 0.046 nan 8.240 nan 0.000 0.465 185 M N 4.003 123.663 119.600 0.100 0.000 2.204 185 M HA 0.535 5.013 4.480 -0.004 0.000 0.293 185 M C -1.475 174.816 176.300 -0.014 0.000 0.994 185 M CA -0.808 54.518 55.300 0.044 0.000 0.925 185 M CB 1.153 33.777 32.600 0.039 0.000 1.577 185 M HN 0.336 nan 8.290 nan 0.000 0.439 186 M N 5.306 124.815 119.600 -0.152 0.000 2.180 186 M HA 0.359 4.836 4.480 -0.004 0.000 0.358 186 M C -1.215 174.758 176.300 -0.544 0.000 1.233 186 M CA -0.446 54.560 55.300 -0.490 0.000 1.114 186 M CB 0.579 32.583 32.600 -0.992 0.000 1.594 186 M HN 0.636 nan 8.290 nan 0.000 0.467 187 L N 4.923 125.864 121.223 -0.471 0.000 2.335 187 L HA 0.395 4.732 4.340 -0.004 0.000 0.268 187 L C -0.806 175.910 176.870 -0.256 0.000 1.037 187 L CA 0.130 54.810 54.840 -0.268 0.000 0.895 187 L CB -0.368 41.624 42.059 -0.113 0.000 1.266 187 L HN 0.356 nan 8.230 nan 0.000 0.439 188 F N 2.023 121.965 119.950 -0.014 0.000 2.438 188 F HA 0.654 5.178 4.527 -0.004 0.000 0.360 188 F C 1.178 176.968 175.800 -0.017 0.000 1.118 188 F CA -0.338 57.643 58.000 -0.031 0.000 1.164 188 F CB 0.684 39.661 39.000 -0.038 0.000 1.131 188 F HN 0.505 nan 8.300 nan 0.000 0.527 189 G N 2.603 111.500 108.800 0.162 0.000 2.324 189 G HA2 0.195 4.152 3.960 -0.004 0.000 0.293 189 G HA3 0.195 4.152 3.960 -0.004 0.000 0.293 189 G C -1.943 172.992 174.900 0.057 0.000 1.297 189 G CA -1.205 43.950 45.100 0.092 0.000 0.853 189 G HN 0.464 nan 8.290 nan 0.000 0.535 190 D N -0.179 120.246 120.400 0.041 0.000 2.414 190 D HA 0.527 5.164 4.640 -0.004 0.000 0.242 190 D C 1.454 177.770 176.300 0.026 0.000 1.129 190 D CA 0.812 54.827 54.000 0.026 0.000 0.885 190 D CB 1.455 42.268 40.800 0.022 0.000 1.198 190 D HN 0.728 nan 8.370 nan 0.000 0.437 191 A N 4.093 126.922 122.820 0.016 0.000 1.968 191 A HA -0.125 4.192 4.320 -0.004 0.000 0.217 191 A C 1.960 179.573 177.584 0.048 0.000 1.169 191 A CA 1.254 53.303 52.037 0.021 0.000 0.638 191 A CB -0.426 18.575 19.000 0.001 0.000 0.812 191 A HN 0.689 nan 8.150 nan 0.000 0.446 192 K N -0.321 120.104 120.400 0.043 0.000 2.062 192 K HA -0.132 4.185 4.320 -0.004 0.000 0.205 192 K C 2.104 178.735 176.600 0.052 0.000 1.051 192 K CA 1.620 57.940 56.287 0.055 0.000 0.941 192 K CB -0.126 32.403 32.500 0.048 0.000 0.719 192 K HN 0.281 nan 8.250 nan 0.000 0.440 193 K N 0.224 120.648 120.400 0.041 0.000 2.025 193 K HA -0.043 4.274 4.320 -0.004 0.000 0.207 193 K C 2.177 178.803 176.600 0.042 0.000 1.049 193 K CA 1.274 57.583 56.287 0.036 0.000 0.933 193 K CB -0.003 32.516 32.500 0.030 0.000 0.714 193 K HN 0.059 nan 8.250 nan 0.000 0.438 194 M N 0.489 120.119 119.600 0.049 0.000 2.065 194 M HA -0.170 4.307 4.480 -0.004 0.000 0.259 194 M C 2.031 178.379 176.300 0.080 0.000 1.069 194 M CA 2.065 57.401 55.300 0.059 0.000 1.110 194 M CB -1.070 31.565 32.600 0.058 0.000 1.328 194 M HN 0.228 nan 8.290 nan 0.000 0.405 195 T N -0.134 114.484 114.554 0.108 0.000 2.746 195 T HA -0.159 4.189 4.350 -0.004 0.000 0.267 195 T C 1.719 176.456 174.700 0.062 0.000 1.039 195 T CA 1.421 63.598 62.100 0.128 0.000 1.142 195 T CB -0.279 68.689 68.868 0.166 0.000 0.866 195 T HN 0.445 nan 8.240 nan 0.000 0.444 196 E N 1.059 121.290 120.200 0.052 0.000 2.058 196 E HA -0.201 4.147 4.350 -0.004 0.000 0.194 196 E C 2.512 179.121 176.600 0.014 0.000 0.997 196 E CA 1.228 57.646 56.400 0.030 0.000 0.801 196 E CB -0.143 29.575 29.700 0.030 0.000 0.746 196 E HN 0.572 nan 8.360 nan 0.000 0.450 197 Q N 0.066 119.876 119.800 0.017 0.000 2.167 197 Q HA -0.114 4.223 4.340 -0.004 0.000 0.202 197 Q C 2.199 178.191 176.000 -0.013 0.000 0.970 197 Q CA 0.869 56.674 55.803 0.004 0.000 0.855 197 Q CB -0.002 28.743 28.738 0.012 0.000 0.911 197 Q HN 0.333 nan 8.270 nan 0.000 0.438 198 I N -0.242 120.326 120.570 -0.003 0.000 2.315 198 I HA -0.242 3.925 4.170 -0.004 0.000 0.248 198 I C 2.030 178.109 176.117 -0.063 0.000 1.117 198 I CA 0.720 62.001 61.300 -0.030 0.000 1.404 198 I CB -0.085 37.916 38.000 0.003 0.000 1.071 198 I HN 0.033 nan 8.210 nan 0.000 0.419 199 V N 0.384 120.271 119.914 -0.045 0.000 2.490 199 V HA -0.258 3.859 4.120 -0.004 0.000 0.250 199 V C 2.465 178.529 176.094 -0.050 0.000 1.061 199 V CA 1.524 63.793 62.300 -0.051 0.000 1.064 199 V CB -0.628 31.178 31.823 -0.028 0.000 0.670 199 V HN 0.458 nan 8.190 nan 0.000 0.461 200 Q N -0.017 119.757 119.800 -0.042 0.000 2.079 200 Q HA -0.079 4.258 4.340 -0.004 0.000 0.200 200 Q C 2.479 178.442 176.000 -0.062 0.000 0.974 200 Q CA 1.805 57.584 55.803 -0.041 0.000 0.840 200 Q CB -0.645 28.076 28.738 -0.029 0.000 0.898 200 Q HN 0.633 nan 8.270 nan 0.000 0.430 201 A N 0.588 123.356 122.820 -0.086 0.000 2.019 201 A HA -0.080 4.238 4.320 -0.004 0.000 0.219 201 A C 1.443 178.938 177.584 -0.149 0.000 1.164 201 A CA 0.716 52.671 52.037 -0.136 0.000 0.644 201 A CB -0.265 18.618 19.000 -0.194 0.000 0.805 201 A HN 0.260 nan 8.150 nan 0.000 0.449 202 M N -0.291 119.237 119.600 -0.121 0.000 2.159 202 M HA 0.260 4.738 4.480 -0.004 0.000 0.293 202 M C -0.211 176.048 176.300 -0.068 0.000 1.186 202 M CA -0.162 55.078 55.300 -0.101 0.000 1.073 202 M CB 0.425 32.967 32.600 -0.097 0.000 1.419 202 M HN 0.245 nan 8.290 nan 0.000 0.490 203 N N 0.000 118.668 118.700 -0.053 0.000 1.763 203 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 203 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 203 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667