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 2fur_1_A DATA FIRST_RESID 16 DATA SEQUENCE RASYSDEDLV AXLDRNFTCT VSFIDGGIPY AIPXXLASEG KTIYLHGSXK DATA SEQUENCE SRIYGILKTG QLIAISLLEI NGIVLAKEIK NNSINYVSAL IFGRPYEIDD DATA SEQUENCE TEKKIEVFRL LTEKLVKGRW DNSIKPSYED LNGVFVFAVK PETFSXKART DATA SEQUENCE GPPHDTSTDD IWSGVLPIQH TISEAGENAP EYVKSLYGKR IFI 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 16 R HA 0.000 nan 4.340 nan 0.000 0.208 16 R C 0.000 176.258 176.300 -0.071 0.000 0.893 16 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 16 R CB 0.000 30.300 30.300 0.000 0.000 0.687 17 A N 0.850 123.619 122.820 -0.085 0.000 2.282 17 A HA 0.660 4.985 4.320 0.007 0.000 0.319 17 A C -0.683 176.712 177.584 -0.314 0.000 1.121 17 A CA 0.004 51.913 52.037 -0.212 0.000 0.836 17 A CB 1.439 20.308 19.000 -0.218 0.000 1.146 17 A HN 0.438 nan 8.150 nan 0.000 0.494 18 S N -0.948 114.451 115.700 -0.502 0.000 2.569 18 S HA 0.687 5.161 4.470 0.007 0.000 0.280 18 S C -1.285 172.880 174.600 -0.725 0.000 1.111 18 S CA -0.386 57.556 58.200 -0.429 0.000 0.887 18 S CB 0.789 63.903 63.200 -0.144 0.000 1.095 18 S HN 0.619 nan 8.310 nan 0.000 0.476 19 Y N 1.000 121.308 120.300 0.013 0.000 2.779 19 Y HA 0.392 4.947 4.550 0.007 0.000 0.251 19 Y C 0.838 176.769 175.900 0.052 0.000 1.145 19 Y CA -0.557 57.472 58.100 -0.119 0.000 1.201 19 Y CB 0.328 38.655 38.460 -0.222 0.000 1.281 19 Y HN 0.551 nan 8.280 nan 0.000 0.563 20 S N 1.163 117.017 115.700 0.257 0.000 2.510 20 S HA 0.021 4.496 4.470 0.007 0.000 0.279 20 S C 0.966 175.775 174.600 0.349 0.000 1.284 20 S CA -0.331 58.018 58.200 0.249 0.000 1.059 20 S CB 0.492 63.773 63.200 0.136 0.000 0.901 20 S HN 0.310 nan 8.310 nan 0.000 0.491 21 D N 3.499 124.090 120.400 0.318 0.000 2.123 21 D HA -0.094 4.550 4.640 0.007 0.000 0.196 21 D C 2.049 178.377 176.300 0.047 0.000 0.992 21 D CA 1.534 55.636 54.000 0.171 0.000 0.833 21 D CB -0.344 40.536 40.800 0.133 0.000 0.954 21 D HN 0.742 nan 8.370 nan 0.000 0.455 22 E N 0.744 120.982 120.200 0.064 0.000 2.077 22 E HA -0.156 4.198 4.350 0.007 0.000 0.193 22 E C 1.737 178.346 176.600 0.015 0.000 0.989 22 E CA 1.170 57.587 56.400 0.029 0.000 0.800 22 E CB -0.555 29.166 29.700 0.035 0.000 0.746 22 E HN 0.426 nan 8.360 nan 0.000 0.452 23 D N 0.206 120.628 120.400 0.036 0.000 2.097 23 D HA -0.090 4.554 4.640 0.007 0.000 0.195 23 D C 2.018 178.307 176.300 -0.019 0.000 0.989 23 D CA 0.965 54.978 54.000 0.022 0.000 0.827 23 D CB -0.536 40.293 40.800 0.048 0.000 0.966 23 D HN 0.181 nan 8.370 nan 0.000 0.456 24 L N 0.540 121.726 121.223 -0.063 0.000 2.012 24 L HA -0.157 4.188 4.340 0.007 0.000 0.210 24 L C 2.260 179.032 176.870 -0.163 0.000 1.073 24 L CA 1.307 56.020 54.840 -0.212 0.000 0.748 24 L CB -0.395 41.280 42.059 -0.641 0.000 0.891 24 L HN -0.106 nan 8.230 nan 0.000 0.431 25 V N 0.212 120.051 119.914 -0.126 0.000 2.343 25 V HA -0.188 3.936 4.120 0.007 0.000 0.247 25 V C 1.905 177.973 176.094 -0.044 0.000 1.051 25 V CA 0.957 63.208 62.300 -0.081 0.000 1.036 25 V CB -1.471 30.321 31.823 -0.052 0.000 0.654 25 V HN 0.565 nan 8.190 nan 0.000 0.451 29 D N 1.820 122.226 120.400 0.010 0.000 2.190 29 D HA -0.155 4.490 4.640 0.007 0.000 0.200 29 D C 1.806 178.151 176.300 0.075 0.000 0.992 29 D CA 1.628 55.651 54.000 0.038 0.000 0.854 29 D CB 0.011 40.828 40.800 0.028 0.000 0.936 29 D HN 0.492 nan 8.370 nan 0.000 0.462 30 R N -0.421 120.125 120.500 0.076 0.000 2.362 30 R HA 0.181 4.525 4.340 0.007 0.000 0.227 30 R C 0.133 176.536 176.300 0.172 0.000 0.905 30 R CA -0.203 55.971 56.100 0.125 0.000 1.067 30 R CB 0.291 30.654 30.300 0.105 0.000 1.078 30 R HN -0.084 nan 8.270 nan 0.000 0.516 31 N N 1.140 119.894 118.700 0.089 0.000 2.321 31 N HA 0.174 4.918 4.740 0.007 0.000 0.299 31 N C -0.695 174.849 175.510 0.057 0.000 1.048 31 N CA -0.561 52.476 53.050 -0.022 0.000 0.836 31 N CB 1.497 39.903 38.487 -0.136 0.000 1.269 31 N HN 0.172 nan 8.380 nan 0.000 0.486 32 F N -1.262 118.761 119.950 0.121 0.000 2.706 32 F HA 0.323 4.855 4.527 0.007 0.000 0.313 32 F C 0.689 176.526 175.800 0.062 0.000 1.096 32 F CA -0.510 57.548 58.000 0.097 0.000 1.219 32 F CB 0.023 39.101 39.000 0.129 0.000 1.051 32 F HN 0.175 nan 8.300 nan 0.000 0.568 33 T N -0.572 113.920 114.554 -0.104 0.000 2.901 33 T HA 0.752 5.106 4.350 0.007 0.000 0.293 33 T C -0.592 174.035 174.700 -0.122 0.000 1.084 33 T CA -0.492 61.570 62.100 -0.064 0.000 1.008 33 T CB 1.852 70.660 68.868 -0.100 0.000 1.170 33 T HN 0.633 nan 8.240 nan 0.000 0.509 34 C N -0.560 118.696 119.300 -0.073 0.000 3.320 34 C HA 0.887 5.351 4.460 0.007 0.000 0.335 34 C C -0.456 174.503 174.990 -0.052 0.000 1.430 34 C CA -0.713 58.258 59.018 -0.078 0.000 1.271 34 C CB 0.955 28.662 27.740 -0.055 0.000 1.609 34 C HN 1.059 nan 8.230 nan 0.000 0.457 35 T N 1.318 115.840 114.554 -0.053 0.000 2.823 35 T HA 0.653 5.007 4.350 0.007 0.000 0.279 35 T C -0.628 174.067 174.700 -0.008 0.000 0.998 35 T CA -0.274 61.809 62.100 -0.027 0.000 0.994 35 T CB 1.447 70.288 68.868 -0.045 0.000 0.960 35 T HN 0.752 nan 8.240 nan 0.000 0.448 36 V N 3.171 123.112 119.914 0.046 0.000 2.409 36 V HA 0.504 4.628 4.120 0.007 0.000 0.291 36 V C -0.086 176.100 176.094 0.154 0.000 1.020 36 V CA -0.628 61.726 62.300 0.091 0.000 0.848 36 V CB 1.785 33.681 31.823 0.121 0.000 0.990 36 V HN 0.948 nan 8.190 nan 0.000 0.430 37 S N 5.458 121.215 115.700 0.094 0.000 2.472 37 S HA 0.913 5.388 4.470 0.007 0.000 0.303 37 S C -0.724 173.960 174.600 0.139 0.000 1.099 37 S CA -0.476 57.737 58.200 0.022 0.000 1.077 37 S CB 1.248 64.416 63.200 -0.052 0.000 1.031 37 S HN 0.658 nan 8.310 nan 0.000 0.487 38 F N -0.229 119.754 119.950 0.054 0.000 2.711 38 F HA 0.720 5.253 4.527 0.009 0.000 0.313 38 F C -1.597 174.267 175.800 0.106 0.000 1.141 38 F CA -1.435 56.598 58.000 0.055 0.000 0.941 38 F CB 0.734 39.739 39.000 0.009 0.000 1.349 38 F HN 0.326 nan 8.300 nan 0.000 0.464 39 I N 1.566 122.311 120.570 0.291 0.000 2.377 39 I HA 0.406 4.581 4.170 0.007 0.000 0.293 39 I C -1.360 174.938 176.117 0.301 0.000 0.987 39 I CA -0.330 61.098 61.300 0.213 0.000 1.185 39 I CB 1.647 39.725 38.000 0.131 0.000 1.341 39 I HN 0.577 nan 8.210 nan 0.000 0.455 40 D N 4.954 125.534 120.400 0.300 0.000 2.602 40 D HA 0.352 4.996 4.640 0.007 0.000 0.245 40 D C 0.376 176.793 176.300 0.195 0.000 1.325 40 D CA -0.161 53.977 54.000 0.230 0.000 0.952 40 D CB 1.531 42.430 40.800 0.166 0.000 1.317 40 D HN 0.783 nan 8.370 nan 0.000 0.577 41 G N 2.865 111.734 108.800 0.114 0.000 2.371 41 G HA2 0.027 3.991 3.960 0.007 0.000 0.299 41 G HA3 0.027 3.991 3.960 0.007 0.000 0.299 41 G C 1.127 176.080 174.900 0.088 0.000 1.014 41 G CA 0.760 45.913 45.100 0.089 0.000 1.097 41 G HN 1.613 nan 8.290 nan 0.000 0.512 42 G N -1.670 107.177 108.800 0.080 0.000 2.187 42 G HA2 -0.258 3.707 3.960 0.007 0.000 0.261 42 G HA3 -0.258 3.707 3.960 0.007 0.000 0.261 42 G C 0.327 175.252 174.900 0.041 0.000 1.000 42 G CA 0.821 45.954 45.100 0.054 0.000 0.718 42 G HN 1.453 nan 8.290 nan 0.000 0.519 43 I N 1.849 122.463 120.570 0.073 0.000 2.406 43 I HA 0.380 4.554 4.170 0.007 0.000 0.290 43 I C -2.007 174.082 176.117 -0.047 0.000 0.999 43 I CA -2.737 58.555 61.300 -0.013 0.000 1.124 43 I CB 2.473 40.471 38.000 -0.004 0.000 1.289 43 I HN -0.145 nan 8.210 nan 0.000 0.441 44 P HA 0.174 nan 4.420 nan 0.000 0.276 44 P C -1.555 175.454 177.300 -0.484 0.000 1.230 44 P CA 0.083 63.055 63.100 -0.213 0.000 0.776 44 P CB 0.560 32.158 31.700 -0.170 0.000 0.888 45 Y N 0.949 120.910 120.300 -0.565 0.000 2.562 45 Y HA 0.648 5.203 4.550 0.008 0.000 0.343 45 Y C 0.152 175.654 175.900 -0.664 0.000 1.025 45 Y CA -0.777 56.907 58.100 -0.694 0.000 1.082 45 Y CB 2.269 40.056 38.460 -1.122 0.000 1.264 45 Y HN 0.458 nan 8.280 nan 0.000 0.478 46 A N 3.223 125.906 122.820 -0.227 0.000 2.402 46 A HA 0.775 5.100 4.320 0.007 0.000 0.291 46 A C -1.340 176.254 177.584 0.017 0.000 1.051 46 A CA -0.557 51.416 52.037 -0.106 0.000 0.716 46 A CB 0.553 19.495 19.000 -0.096 0.000 1.223 46 A HN 0.729 nan 8.150 nan 0.000 0.425 47 I N 0.536 121.172 120.570 0.110 0.000 2.730 47 I HA 0.839 5.013 4.170 0.007 0.000 0.298 47 I C -2.776 173.393 176.117 0.088 0.000 1.089 47 I CA -2.585 58.793 61.300 0.129 0.000 1.041 47 I CB 2.744 40.874 38.000 0.216 0.000 1.235 47 I HN 0.391 nan 8.210 nan 0.000 0.423 52 A N 2.811 125.708 122.820 0.129 0.000 2.316 52 A HA 0.964 5.288 4.320 0.007 0.000 0.284 52 A C -0.024 177.653 177.584 0.155 0.000 1.115 52 A CA 0.410 52.520 52.037 0.121 0.000 0.812 52 A CB 0.989 20.024 19.000 0.059 0.000 1.064 52 A HN 1.237 nan 8.150 nan 0.000 0.489 53 S N 0.390 116.181 115.700 0.152 0.000 2.567 53 S HA 0.660 5.135 4.470 0.007 0.000 0.270 53 S C -1.191 173.484 174.600 0.126 0.000 1.152 53 S CA -0.708 57.550 58.200 0.098 0.000 0.835 53 S CB 1.580 64.785 63.200 0.007 0.000 1.115 53 S HN 0.906 nan 8.310 nan 0.000 0.459 54 E N 0.551 120.810 120.200 0.099 0.000 2.317 54 E HA 0.512 4.867 4.350 0.007 0.000 0.270 54 E C 0.615 177.227 176.600 0.021 0.000 0.899 54 E CA 0.101 56.554 56.400 0.088 0.000 0.814 54 E CB 0.799 30.606 29.700 0.178 0.000 1.296 54 E HN 1.559 nan 8.360 nan 0.000 0.404 55 G N 4.535 113.335 108.800 0.001 0.000 2.583 55 G HA2 -0.385 3.579 3.960 0.007 0.000 0.292 55 G HA3 -0.385 3.579 3.960 0.007 0.000 0.292 55 G C 0.651 175.516 174.900 -0.059 0.000 1.203 55 G CA 0.442 45.529 45.100 -0.021 0.000 0.987 55 G HN 0.586 nan 8.290 nan 0.000 0.554 56 K N 0.851 121.206 120.400 -0.074 0.000 2.486 56 K HA 0.108 4.433 4.320 0.007 0.000 0.194 56 K C 0.807 177.323 176.600 -0.139 0.000 1.033 56 K CA 0.873 57.086 56.287 -0.123 0.000 1.004 56 K CB -0.031 32.401 32.500 -0.114 0.000 0.798 56 K HN 0.433 nan 8.250 nan 0.000 0.495 57 T N 1.790 116.254 114.554 -0.151 0.000 2.794 57 T HA 0.291 4.645 4.350 0.007 0.000 0.296 57 T C 0.242 174.693 174.700 -0.414 0.000 0.949 57 T CA -0.147 61.780 62.100 -0.288 0.000 1.101 57 T CB 1.025 69.690 68.868 -0.339 0.000 0.905 57 T HN -0.020 nan 8.240 nan 0.000 0.516 58 I N 3.149 123.464 120.570 -0.424 0.000 2.392 58 I HA 0.383 4.558 4.170 0.007 0.000 0.295 58 I C -0.935 174.894 176.117 -0.481 0.000 0.985 58 I CA -0.894 60.216 61.300 -0.316 0.000 1.221 58 I CB 1.120 39.026 38.000 -0.156 0.000 1.366 58 I HN 0.591 nan 8.210 nan 0.000 0.467 59 Y N 6.050 126.339 120.300 -0.017 0.000 2.331 59 Y HA 0.551 5.104 4.550 0.006 0.000 0.334 59 Y C -0.386 175.546 175.900 0.054 0.000 0.960 59 Y CA -0.690 57.407 58.100 -0.005 0.000 1.130 59 Y CB 1.264 39.686 38.460 -0.063 0.000 1.164 59 Y HN 0.248 nan 8.280 nan 0.000 0.458 60 L N 5.201 126.589 121.223 0.275 0.000 2.322 60 L HA 0.573 4.917 4.340 0.007 0.000 0.279 60 L C -0.170 176.944 176.870 0.407 0.000 1.036 60 L CA -0.764 54.251 54.840 0.292 0.000 0.807 60 L CB 1.308 43.529 42.059 0.268 0.000 1.226 60 L HN 0.716 nan 8.230 nan 0.000 0.433 61 H N 0.952 120.076 119.070 0.089 0.000 3.008 61 H HA 0.879 5.439 4.556 0.007 0.000 0.354 61 H C -0.787 174.127 175.328 -0.690 0.000 1.252 61 H CA -0.444 55.436 56.048 -0.280 0.000 1.117 61 H CB 2.251 31.825 29.762 -0.314 0.000 1.857 61 H HN 0.693 nan 8.280 nan 0.000 0.547 62 G N 0.007 107.971 108.800 -1.393 0.000 2.323 62 G HA2 0.265 4.230 3.960 0.007 0.000 0.291 62 G HA3 0.265 4.230 3.960 0.007 0.000 0.291 62 G C -1.243 173.149 174.900 -0.846 0.000 1.278 62 G CA -0.135 44.311 45.100 -1.089 0.000 0.860 62 G HN 0.776 nan 8.290 nan 0.000 0.504 66 S N 0.449 116.243 115.700 0.156 0.000 2.592 66 S HA 0.547 5.021 4.470 0.007 0.000 0.271 66 S C 1.665 176.329 174.600 0.107 0.000 1.326 66 S CA 0.241 58.523 58.200 0.137 0.000 1.024 66 S CB 1.622 64.934 63.200 0.187 0.000 0.921 66 S HN 0.511 nan 8.310 nan 0.000 0.527 67 R N 1.030 121.551 120.500 0.034 0.000 2.152 67 R HA 0.005 4.349 4.340 0.007 0.000 0.232 67 R C 1.988 178.204 176.300 -0.141 0.000 1.117 67 R CA 1.573 57.648 56.100 -0.042 0.000 0.981 67 R CB -1.613 28.650 30.300 -0.061 0.000 0.870 67 R HN 0.828 nan 8.270 nan 0.000 0.451 68 I N -0.227 120.260 120.570 -0.138 0.000 2.361 68 I HA -0.168 4.006 4.170 0.007 0.000 0.251 68 I C 2.146 178.042 176.117 -0.368 0.000 1.133 68 I CA 0.762 61.870 61.300 -0.319 0.000 1.413 68 I CB -0.462 37.434 38.000 -0.174 0.000 1.073 68 I HN 0.523 nan 8.210 nan 0.000 0.424 69 Y N 1.352 121.425 120.300 -0.379 0.000 2.097 69 Y HA -0.175 4.380 4.550 0.008 0.000 0.282 69 Y C 2.478 178.148 175.900 -0.385 0.000 1.152 69 Y CA 1.712 59.490 58.100 -0.537 0.000 1.136 69 Y CB -1.210 37.129 38.460 -0.202 0.000 0.975 69 Y HN 0.190 nan 8.280 nan 0.000 0.498 70 G N 0.609 109.203 108.800 -0.345 0.000 2.442 70 G HA2 -0.237 3.727 3.960 0.007 0.000 0.219 70 G HA3 -0.237 3.727 3.960 0.007 0.000 0.219 70 G C 1.685 176.368 174.900 -0.362 0.000 1.141 70 G CA 1.131 46.013 45.100 -0.363 0.000 0.763 70 G HN 0.403 nan 8.290 nan 0.000 0.554 71 I N 0.753 121.081 120.570 -0.403 0.000 2.202 71 I HA -0.068 4.106 4.170 0.007 0.000 0.242 71 I C 2.850 178.685 176.117 -0.471 0.000 1.091 71 I CA 0.922 61.966 61.300 -0.427 0.000 1.368 71 I CB -1.005 36.597 38.000 -0.663 0.000 1.058 71 I HN 0.171 nan 8.210 nan 0.000 0.410 72 L N 0.243 121.064 121.223 -0.670 0.000 2.131 72 L HA -0.197 4.148 4.340 0.007 0.000 0.210 72 L C 2.468 178.932 176.870 -0.676 0.000 1.092 72 L CA 1.183 55.481 54.840 -0.905 0.000 0.759 72 L CB -0.601 40.445 42.059 -1.688 0.000 0.903 72 L HN 0.201 nan 8.230 nan 0.000 0.435 73 K N -0.179 119.933 120.400 -0.480 0.000 2.211 73 K HA -0.175 4.150 4.320 0.007 0.000 0.204 73 K C 2.138 178.672 176.600 -0.109 0.000 1.047 73 K CA 1.861 58.049 56.287 -0.165 0.000 0.935 73 K CB -0.270 32.047 32.500 -0.304 0.000 0.728 73 K HN 0.509 nan 8.250 nan 0.000 0.452 74 T N -2.604 111.853 114.554 -0.162 0.000 2.881 74 T HA -0.060 4.294 4.350 0.007 0.000 0.270 74 T C 1.571 176.243 174.700 -0.046 0.000 1.068 74 T CA 1.131 63.175 62.100 -0.093 0.000 1.131 74 T CB -0.378 68.432 68.868 -0.097 0.000 0.871 74 T HN 0.370 nan 8.240 nan 0.000 0.479 75 G N 1.870 110.637 108.800 -0.056 0.000 2.148 75 G HA2 -0.303 3.662 3.960 0.007 0.000 0.254 75 G HA3 -0.303 3.662 3.960 0.007 0.000 0.254 75 G C -0.040 174.860 174.900 -0.000 0.000 0.981 75 G CA 0.266 45.367 45.100 0.001 0.000 0.670 75 G HN 1.141 nan 8.290 nan 0.000 0.528 76 Q N -0.471 119.314 119.800 -0.026 0.000 2.432 76 Q HA 0.503 4.847 4.340 0.007 0.000 0.264 76 Q C 0.510 176.530 176.000 0.032 0.000 1.035 76 Q CA -0.672 55.136 55.803 0.007 0.000 0.908 76 Q CB 1.004 29.748 28.738 0.009 0.000 1.280 76 Q HN 0.524 nan 8.270 nan 0.000 0.455 77 L N 3.350 124.613 121.223 0.066 0.000 2.513 77 L HA 0.185 4.530 4.340 0.007 0.000 0.272 77 L C -0.451 176.501 176.870 0.136 0.000 1.187 77 L CA 0.520 55.427 54.840 0.113 0.000 0.895 77 L CB 0.107 42.246 42.059 0.133 0.000 1.147 77 L HN 0.680 nan 8.230 nan 0.000 0.483 78 I N 2.230 122.877 120.570 0.127 0.000 2.797 78 I HA 0.877 5.051 4.170 0.007 0.000 0.307 78 I C -0.474 175.682 176.117 0.066 0.000 1.033 78 I CA -0.959 60.407 61.300 0.110 0.000 1.071 78 I CB 2.057 40.088 38.000 0.052 0.000 1.255 78 I HN 0.641 nan 8.210 nan 0.000 0.445 79 A N 6.154 128.959 122.820 -0.025 0.000 2.273 79 A HA 0.768 5.092 4.320 0.007 0.000 0.315 79 A C -0.621 176.856 177.584 -0.179 0.000 1.256 79 A CA -0.527 51.341 52.037 -0.282 0.000 0.851 79 A CB 0.356 19.151 19.000 -0.341 0.000 1.172 79 A HN 0.691 nan 8.150 nan 0.000 0.508 80 I N 2.972 123.425 120.570 -0.195 0.000 2.339 80 I HA 0.347 4.521 4.170 0.007 0.000 0.290 80 I C 0.423 176.457 176.117 -0.137 0.000 0.994 80 I CA -0.211 61.018 61.300 -0.118 0.000 1.191 80 I CB 1.949 39.901 38.000 -0.080 0.000 1.343 80 I HN 0.693 nan 8.210 nan 0.000 0.458 81 S N 7.387 123.023 115.700 -0.108 0.000 2.503 81 S HA 0.808 5.282 4.470 0.007 0.000 0.301 81 S C -0.813 173.734 174.600 -0.089 0.000 1.087 81 S CA -0.841 57.300 58.200 -0.097 0.000 1.042 81 S CB 1.804 64.948 63.200 -0.093 0.000 1.043 81 S HN 0.467 nan 8.310 nan 0.000 0.489 82 L N 2.274 123.448 121.223 -0.082 0.000 2.354 82 L HA 0.743 5.087 4.340 0.007 0.000 0.269 82 L C -1.343 175.477 176.870 -0.083 0.000 1.005 82 L CA -1.094 53.685 54.840 -0.102 0.000 0.819 82 L CB 1.922 43.924 42.059 -0.096 0.000 1.311 82 L HN 0.673 nan 8.230 nan 0.000 0.423 83 L N 2.011 123.161 121.223 -0.122 0.000 2.505 83 L HA 0.443 4.788 4.340 0.007 0.000 0.266 83 L C -1.265 175.525 176.870 -0.133 0.000 0.954 83 L CA 0.035 54.829 54.840 -0.077 0.000 0.852 83 L CB 2.236 44.248 42.059 -0.077 0.000 1.282 83 L HN 0.553 nan 8.230 nan 0.000 0.403 84 E N 6.108 126.280 120.200 -0.048 0.000 2.191 84 E HA 0.518 4.872 4.350 0.007 0.000 0.263 84 E C -1.076 175.573 176.600 0.081 0.000 0.881 84 E CA -0.715 55.652 56.400 -0.055 0.000 0.757 84 E CB 2.128 31.816 29.700 -0.019 0.000 1.147 84 E HN 0.353 nan 8.360 nan 0.000 0.414 85 I N 3.046 123.684 120.570 0.114 0.000 2.339 85 I HA 0.211 4.385 4.170 0.007 0.000 0.290 85 I C 0.470 176.755 176.117 0.280 0.000 0.994 85 I CA -0.373 61.043 61.300 0.194 0.000 1.191 85 I CB 1.057 39.152 38.000 0.159 0.000 1.343 85 I HN 0.557 nan 8.210 nan 0.000 0.458 86 N N 3.823 122.634 118.700 0.185 0.000 2.257 86 N HA 0.245 4.989 4.740 0.007 0.000 0.200 86 N C 0.602 176.154 175.510 0.070 0.000 1.163 86 N CA 0.171 53.300 53.050 0.132 0.000 0.891 86 N CB 2.269 40.816 38.487 0.101 0.000 1.067 86 N HN 0.790 nan 8.380 nan 0.000 0.497 87 G N 0.228 109.074 108.800 0.076 0.000 2.489 87 G HA2 0.459 4.423 3.960 0.007 0.000 0.291 87 G HA3 0.459 4.423 3.960 0.007 0.000 0.291 87 G C -1.692 173.243 174.900 0.059 0.000 1.487 87 G CA -0.695 44.437 45.100 0.054 0.000 0.795 87 G HN -0.034 nan 8.290 nan 0.000 0.513 88 I N 1.015 121.617 120.570 0.054 0.000 2.315 88 I HA 0.327 4.502 4.170 0.007 0.000 0.291 88 I C -0.053 176.095 176.117 0.052 0.000 1.006 88 I CA -0.911 60.420 61.300 0.053 0.000 1.265 88 I CB 1.745 39.776 38.000 0.053 0.000 1.387 88 I HN 0.084 nan 8.210 nan 0.000 0.475 89 V N 8.013 127.947 119.914 0.033 0.000 2.348 89 V HA 0.274 4.398 4.120 0.007 0.000 0.270 89 V C 0.169 176.270 176.094 0.012 0.000 1.037 89 V CA -0.387 61.917 62.300 0.006 0.000 0.872 89 V CB 0.982 32.788 31.823 -0.029 0.000 1.002 89 V HN 0.480 nan 8.190 nan 0.000 0.464 90 L N 5.442 126.679 121.223 0.024 0.000 2.283 90 L HA 0.688 5.032 4.340 0.007 0.000 0.281 90 L C 0.579 177.437 176.870 -0.021 0.000 1.033 90 L CA -0.155 54.714 54.840 0.049 0.000 0.848 90 L CB 1.172 43.336 42.059 0.175 0.000 1.226 90 L HN 0.716 nan 8.230 nan 0.000 0.429 91 A N 3.235 126.045 122.820 -0.018 0.000 2.264 91 A HA 0.427 4.752 4.320 0.007 0.000 0.304 91 A C 1.026 178.605 177.584 -0.007 0.000 1.100 91 A CA -0.505 51.511 52.037 -0.036 0.000 0.839 91 A CB 0.796 19.782 19.000 -0.023 0.000 1.121 91 A HN 0.790 nan 8.150 nan 0.000 0.496 92 K N 0.072 120.463 120.400 -0.016 0.000 2.103 92 K HA -0.107 4.218 4.320 0.007 0.000 0.207 92 K C -0.065 176.546 176.600 0.018 0.000 1.048 92 K CA 1.295 57.585 56.287 0.006 0.000 0.930 92 K CB -0.021 32.478 32.500 -0.002 0.000 0.716 92 K HN 0.725 nan 8.250 nan 0.000 0.444 93 E N 1.079 121.288 120.200 0.013 0.000 2.174 93 E HA 0.095 4.450 4.350 0.007 0.000 0.282 93 E C 0.914 177.525 176.600 0.018 0.000 0.992 93 E CA -0.375 56.035 56.400 0.017 0.000 0.803 93 E CB 1.186 30.896 29.700 0.016 0.000 1.090 93 E HN -0.019 nan 8.360 nan 0.000 0.396 94 I N 3.485 124.067 120.570 0.020 0.000 2.236 94 I HA -0.350 3.825 4.170 0.007 0.000 0.249 94 I C 2.215 178.341 176.117 0.015 0.000 1.102 94 I CA 1.900 63.211 61.300 0.019 0.000 1.365 94 I CB -0.796 37.215 38.000 0.017 0.000 1.051 94 I HN 0.581 nan 8.210 nan 0.000 0.420 95 K N 0.448 120.857 120.400 0.015 0.000 2.442 95 K HA -0.096 4.229 4.320 0.007 0.000 0.198 95 K C 1.155 177.766 176.600 0.018 0.000 1.042 95 K CA 1.214 57.510 56.287 0.015 0.000 0.958 95 K CB -0.183 32.326 32.500 0.015 0.000 0.766 95 K HN 0.243 nan 8.250 nan 0.000 0.474 96 N N 0.762 119.474 118.700 0.019 0.000 2.236 96 N HA 0.042 4.786 4.740 0.007 0.000 0.196 96 N C -0.642 174.870 175.510 0.004 0.000 1.114 96 N CA -0.047 53.015 53.050 0.020 0.000 0.859 96 N CB 0.047 38.551 38.487 0.027 0.000 0.982 96 N HN 0.190 nan 8.380 nan 0.000 0.493 97 N N 1.013 119.717 118.700 0.007 0.000 2.492 97 N HA 0.094 4.839 4.740 0.007 0.000 0.260 97 N C 0.568 176.080 175.510 0.004 0.000 1.215 97 N CA 0.279 53.333 53.050 0.006 0.000 0.923 97 N CB 0.940 39.437 38.487 0.015 0.000 1.092 97 N HN 0.212 nan 8.380 nan 0.000 0.448 98 S N 0.682 116.384 115.700 0.004 0.000 2.929 98 S HA 0.626 5.100 4.470 0.007 0.000 0.311 98 S C -1.210 173.407 174.600 0.028 0.000 1.213 98 S CA -0.804 57.404 58.200 0.014 0.000 0.908 98 S CB 1.158 64.371 63.200 0.023 0.000 1.287 98 S HN 0.199 nan 8.310 nan 0.000 0.594 99 I N 1.910 122.515 120.570 0.058 0.000 2.608 99 I HA 0.508 4.682 4.170 0.007 0.000 0.295 99 I C -1.077 175.158 176.117 0.196 0.000 1.049 99 I CA -0.757 60.598 61.300 0.092 0.000 1.063 99 I CB 1.874 39.905 38.000 0.051 0.000 1.248 99 I HN 0.638 nan 8.210 nan 0.000 0.424 100 N N 5.701 124.493 118.700 0.153 0.000 2.455 100 N HA 0.519 5.263 4.740 0.007 0.000 0.280 100 N C -0.950 174.681 175.510 0.201 0.000 1.055 100 N CA -0.061 53.070 53.050 0.134 0.000 0.961 100 N CB 1.311 39.824 38.487 0.044 0.000 1.121 100 N HN 0.528 nan 8.380 nan 0.000 0.476 101 Y N -1.289 119.014 120.300 0.004 0.000 2.689 101 Y HA 0.716 5.270 4.550 0.007 0.000 0.333 101 Y C -1.661 174.237 175.900 -0.004 0.000 1.208 101 Y CA -1.122 56.981 58.100 0.004 0.000 1.055 101 Y CB 0.646 39.102 38.460 -0.006 0.000 1.304 101 Y HN 0.093 nan 8.280 nan 0.000 0.455 102 V N 2.067 121.929 119.914 -0.086 0.000 2.789 102 V HA 0.825 4.949 4.120 0.007 0.000 0.311 102 V C -0.757 175.383 176.094 0.077 0.000 1.073 102 V CA -0.211 61.997 62.300 -0.153 0.000 0.921 102 V CB 1.580 33.346 31.823 -0.094 0.000 1.009 102 V HN 1.137 nan 8.190 nan 0.000 0.426 103 S N 2.143 117.891 115.700 0.081 0.000 2.564 103 S HA 0.981 5.455 4.470 0.007 0.000 0.274 103 S C -0.751 173.878 174.600 0.048 0.000 1.124 103 S CA -0.293 57.977 58.200 0.116 0.000 0.869 103 S CB 2.307 65.642 63.200 0.225 0.000 1.105 103 S HN 1.739 nan 8.310 nan 0.000 0.472 104 A N 1.045 123.878 122.820 0.021 0.000 2.475 104 A HA 0.841 5.166 4.320 0.007 0.000 0.301 104 A C -1.639 175.948 177.584 0.005 0.000 1.059 104 A CA -0.713 51.340 52.037 0.027 0.000 0.710 104 A CB 1.659 20.662 19.000 0.005 0.000 1.288 104 A HN 1.332 nan 8.150 nan 0.000 0.408 105 L N 2.424 123.666 121.223 0.031 0.000 2.404 105 L HA 0.753 5.097 4.340 0.007 0.000 0.272 105 L C -1.527 175.324 176.870 -0.032 0.000 0.980 105 L CA -0.186 54.618 54.840 -0.061 0.000 0.836 105 L CB 1.049 43.074 42.059 -0.056 0.000 1.238 105 L HN 0.567 nan 8.230 nan 0.000 0.408 106 I N 5.287 125.771 120.570 -0.144 0.000 2.406 106 I HA 0.412 4.586 4.170 0.007 0.000 0.290 106 I C -1.004 175.008 176.117 -0.175 0.000 0.999 106 I CA -0.259 61.026 61.300 -0.025 0.000 1.124 106 I CB 1.403 39.389 38.000 -0.023 0.000 1.289 106 I HN 0.400 nan 8.210 nan 0.000 0.441 107 F N 3.923 123.938 119.950 0.108 0.000 2.427 107 F HA 0.794 5.325 4.527 0.006 0.000 0.346 107 F C 0.759 176.601 175.800 0.069 0.000 1.120 107 F CA -0.433 57.613 58.000 0.077 0.000 1.033 107 F CB 2.009 41.052 39.000 0.071 0.000 1.126 107 F HN 0.460 nan 8.300 nan 0.000 0.462 108 G N 2.495 111.423 108.800 0.214 0.000 2.677 108 G HA2 0.567 4.532 3.960 0.007 0.000 0.291 108 G HA3 0.567 4.532 3.960 0.007 0.000 0.291 108 G C -1.787 173.177 174.900 0.107 0.000 1.435 108 G CA -1.155 44.029 45.100 0.139 0.000 0.826 108 G HN 0.466 nan 8.290 nan 0.000 0.491 109 R N 1.470 122.029 120.500 0.100 0.000 2.288 109 R HA 0.381 4.726 4.340 0.007 0.000 0.326 109 R C -2.538 173.826 176.300 0.108 0.000 0.959 109 R CA -1.434 54.720 56.100 0.089 0.000 0.834 109 R CB 1.953 32.310 30.300 0.095 0.000 1.157 109 R HN 0.300 nan 8.270 nan 0.000 0.470 110 P HA 0.010 nan 4.420 nan 0.000 0.271 110 P C -1.290 176.178 177.300 0.279 0.000 1.218 110 P CA -0.064 63.096 63.100 0.099 0.000 0.780 110 P CB 0.340 32.003 31.700 -0.060 0.000 0.901 111 Y N -1.774 118.697 120.300 0.285 0.000 2.477 111 Y HA 0.575 5.130 4.550 0.007 0.000 0.347 111 Y C -0.252 175.765 175.900 0.196 0.000 0.981 111 Y CA -1.738 56.517 58.100 0.257 0.000 1.033 111 Y CB 1.293 39.827 38.460 0.124 0.000 1.245 111 Y HN 0.317 nan 8.280 nan 0.000 0.455 112 E N 3.527 123.806 120.200 0.131 0.000 2.289 112 E HA 0.284 4.639 4.350 0.007 0.000 0.278 112 E C -0.765 175.796 176.600 -0.064 0.000 1.032 112 E CA -0.634 55.516 56.400 -0.417 0.000 0.854 112 E CB 0.623 30.050 29.700 -0.454 0.000 1.046 112 E HN 0.620 nan 8.360 nan 0.000 0.409 113 I N 5.036 125.524 120.570 -0.136 0.000 2.352 113 I HA 0.023 4.198 4.170 0.007 0.000 0.290 113 I C 0.292 176.408 176.117 -0.002 0.000 1.036 113 I CA 0.197 61.505 61.300 0.014 0.000 1.336 113 I CB 0.995 39.001 38.000 0.009 0.000 1.407 113 I HN 0.682 nan 8.210 nan 0.000 0.497 114 D N 2.751 123.176 120.400 0.042 0.000 2.338 114 D HA -0.016 4.628 4.640 0.007 0.000 0.208 114 D C 0.485 176.816 176.300 0.052 0.000 0.997 114 D CA 0.570 54.594 54.000 0.040 0.000 0.880 114 D CB 0.410 41.239 40.800 0.047 0.000 0.980 114 D HN 0.583 nan 8.370 nan 0.000 0.509 115 D N 0.277 120.711 120.400 0.057 0.000 2.255 115 D HA -0.024 4.621 4.640 0.007 0.000 0.249 115 D C 1.270 177.611 176.300 0.068 0.000 1.078 115 D CA 0.019 54.058 54.000 0.065 0.000 0.896 115 D CB 1.981 42.814 40.800 0.057 0.000 1.194 115 D HN -0.075 nan 8.370 nan 0.000 0.429 116 T N 0.160 114.773 114.554 0.098 0.000 2.904 116 T HA -0.210 4.144 4.350 0.007 0.000 0.267 116 T C 1.426 176.179 174.700 0.089 0.000 1.059 116 T CA 1.396 63.563 62.100 0.112 0.000 1.137 116 T CB -0.130 68.863 68.868 0.209 0.000 0.879 116 T HN 0.366 nan 8.240 nan 0.000 0.467 117 E N 1.286 121.528 120.200 0.070 0.000 2.072 117 E HA -0.069 4.285 4.350 0.007 0.000 0.191 117 E C 2.164 178.777 176.600 0.021 0.000 0.985 117 E CA 1.322 57.751 56.400 0.049 0.000 0.801 117 E CB -0.392 29.329 29.700 0.035 0.000 0.750 117 E HN 0.476 nan 8.360 nan 0.000 0.452 118 K N 0.820 121.227 120.400 0.011 0.000 2.097 118 K HA -0.041 4.283 4.320 0.007 0.000 0.205 118 K C 1.847 178.405 176.600 -0.070 0.000 1.050 118 K CA 1.489 57.754 56.287 -0.036 0.000 0.938 118 K CB -0.078 32.414 32.500 -0.014 0.000 0.718 118 K HN 0.054 nan 8.250 nan 0.000 0.442 119 K N 0.067 120.466 120.400 -0.001 0.000 2.063 119 K HA -0.098 4.226 4.320 0.007 0.000 0.208 119 K C 2.092 178.790 176.600 0.163 0.000 1.048 119 K CA 1.796 58.118 56.287 0.058 0.000 0.928 119 K CB -0.280 32.294 32.500 0.123 0.000 0.713 119 K HN 0.129 nan 8.250 nan 0.000 0.442 120 I N 1.216 121.865 120.570 0.131 0.000 2.163 120 I HA -0.299 3.876 4.170 0.007 0.000 0.243 120 I C 2.676 178.793 176.117 0.001 0.000 1.085 120 I CA 1.318 62.715 61.300 0.162 0.000 1.347 120 I CB -0.279 37.812 38.000 0.152 0.000 1.044 120 I HN 0.278 nan 8.210 nan 0.000 0.408 121 E N 0.834 120.974 120.200 -0.100 0.000 2.118 121 E HA -0.214 4.141 4.350 0.007 0.000 0.195 121 E C 2.306 178.711 176.600 -0.325 0.000 0.992 121 E CA 1.653 57.914 56.400 -0.232 0.000 0.804 121 E CB 0.115 29.703 29.700 -0.187 0.000 0.741 121 E HN 0.324 nan 8.360 nan 0.000 0.458 122 V N 0.408 120.115 119.914 -0.345 0.000 2.358 122 V HA -0.225 3.899 4.120 0.007 0.000 0.246 122 V C 2.059 177.878 176.094 -0.458 0.000 1.047 122 V CA 1.625 63.614 62.300 -0.517 0.000 1.035 122 V CB -0.619 30.804 31.823 -0.668 0.000 0.658 122 V HN 0.234 nan 8.190 nan 0.000 0.452 123 F N 0.235 120.019 119.950 -0.278 0.000 2.216 123 F HA -0.117 4.414 4.527 0.006 0.000 0.300 123 F C 2.578 178.204 175.800 -0.291 0.000 1.085 123 F CA 1.868 59.747 58.000 -0.202 0.000 1.326 123 F CB -0.365 38.617 39.000 -0.030 0.000 1.027 123 F HN -0.021 nan 8.300 nan 0.000 0.497 124 R N 0.532 120.700 120.500 -0.554 0.000 2.075 124 R HA -0.117 4.227 4.340 0.007 0.000 0.232 124 R C 2.153 178.150 176.300 -0.505 0.000 1.126 124 R CA 1.169 56.617 56.100 -1.086 0.000 0.963 124 R CB -0.429 28.937 30.300 -1.557 0.000 0.858 124 R HN 0.290 nan 8.270 nan 0.000 0.435 125 L N 0.669 121.670 121.223 -0.370 0.000 2.012 125 L HA -0.221 4.123 4.340 0.007 0.000 0.210 125 L C 2.465 179.257 176.870 -0.131 0.000 1.073 125 L CA 0.816 55.526 54.840 -0.216 0.000 0.748 125 L CB -0.509 41.445 42.059 -0.176 0.000 0.891 125 L HN 0.270 nan 8.230 nan 0.000 0.431 126 L N -0.570 120.569 121.223 -0.141 0.000 2.017 126 L HA -0.191 4.154 4.340 0.007 0.000 0.208 126 L C 2.465 179.327 176.870 -0.014 0.000 1.073 126 L CA 2.151 56.951 54.840 -0.066 0.000 0.745 126 L CB -0.852 41.126 42.059 -0.134 0.000 0.894 126 L HN 0.181 nan 8.230 nan 0.000 0.432 127 T N -0.595 113.963 114.554 0.007 0.000 2.746 127 T HA -0.129 4.225 4.350 0.007 0.000 0.267 127 T C 1.690 176.409 174.700 0.032 0.000 1.039 127 T CA 1.422 63.568 62.100 0.076 0.000 1.142 127 T CB -0.216 68.800 68.868 0.247 0.000 0.866 127 T HN 0.335 nan 8.240 nan 0.000 0.444 128 E N 0.953 121.141 120.200 -0.019 0.000 2.204 128 E HA -0.052 4.302 4.350 0.007 0.000 0.194 128 E C 2.116 178.714 176.600 -0.004 0.000 0.989 128 E CA 0.683 57.068 56.400 -0.024 0.000 0.824 128 E CB -0.155 29.502 29.700 -0.072 0.000 0.756 128 E HN 0.495 nan 8.360 nan 0.000 0.477 129 K N 0.787 121.191 120.400 0.007 0.000 2.062 129 K HA -0.054 4.270 4.320 0.007 0.000 0.205 129 K C 2.246 178.873 176.600 0.045 0.000 1.051 129 K CA 0.473 56.789 56.287 0.049 0.000 0.941 129 K CB 0.024 32.573 32.500 0.082 0.000 0.719 129 K HN 0.035 nan 8.250 nan 0.000 0.440 130 L N 0.582 121.793 121.223 -0.019 0.000 1.976 130 L HA -0.083 4.261 4.340 0.007 0.000 0.209 130 L C 0.583 177.413 176.870 -0.067 0.000 1.071 130 L CA 0.734 55.487 54.840 -0.145 0.000 0.746 130 L CB 0.012 41.956 42.059 -0.193 0.000 0.890 130 L HN -0.084 nan 8.230 nan 0.000 0.432 131 V N 0.167 120.080 119.914 -0.002 0.000 2.462 131 V HA 0.178 4.303 4.120 0.007 0.000 0.288 131 V C -0.165 175.956 176.094 0.046 0.000 1.020 131 V CA -1.013 61.320 62.300 0.055 0.000 0.857 131 V CB 1.390 33.286 31.823 0.121 0.000 1.013 131 V HN 0.122 nan 8.190 nan 0.000 0.431 132 K N 2.800 123.222 120.400 0.036 0.000 2.447 132 K HA 0.400 4.724 4.320 0.007 0.000 0.281 132 K C 1.262 177.823 176.600 -0.065 0.000 1.031 132 K CA 1.367 57.653 56.287 -0.002 0.000 1.019 132 K CB 0.370 32.876 32.500 0.010 0.000 0.918 132 K HN 1.122 nan 8.250 nan 0.000 0.476 133 G N 3.476 112.174 108.800 -0.170 0.000 2.213 133 G HA2 -0.265 3.699 3.960 0.007 0.000 0.236 133 G HA3 -0.265 3.699 3.960 0.007 0.000 0.236 133 G C 0.878 175.299 174.900 -0.800 0.000 0.991 133 G CA 0.360 45.197 45.100 -0.438 0.000 0.629 133 G HN 0.659 nan 8.290 nan 0.000 0.517 134 R N 0.450 120.647 120.500 -0.505 0.000 2.093 134 R HA 0.069 4.414 4.340 0.007 0.000 0.224 134 R C 2.145 178.393 176.300 -0.087 0.000 1.101 134 R CA 1.851 57.757 56.100 -0.323 0.000 0.979 134 R CB -0.841 29.479 30.300 0.033 0.000 0.877 134 R HN 0.633 nan 8.270 nan 0.000 0.441 135 W N 1.650 122.850 121.300 -0.167 0.000 2.302 135 W HA -0.274 4.390 4.660 0.007 0.000 0.320 135 W C 0.621 177.077 176.519 -0.106 0.000 1.241 135 W CA 2.183 59.467 57.345 -0.103 0.000 1.264 135 W CB -0.341 29.070 29.460 -0.082 0.000 1.154 135 W HN 0.156 nan 8.180 nan 0.000 0.483 136 D N 0.091 120.491 120.400 0.000 0.000 2.149 136 D HA -0.222 4.423 4.640 0.007 0.000 0.198 136 D C 1.305 177.502 176.300 -0.171 0.000 0.990 136 D CA 1.578 55.518 54.000 -0.100 0.000 0.839 136 D CB -0.783 39.996 40.800 -0.036 0.000 0.948 136 D HN 0.152 nan 8.370 nan 0.000 0.460 137 N N -0.280 118.327 118.700 -0.155 0.000 2.376 137 N HA 0.042 4.786 4.740 0.007 0.000 0.249 137 N C -1.289 174.180 175.510 -0.068 0.000 1.140 137 N CA -0.169 52.839 53.050 -0.071 0.000 0.870 137 N CB 0.314 38.823 38.487 0.036 0.000 1.124 137 N HN -0.161 nan 8.380 nan 0.000 0.505 138 S N -0.548 115.051 115.700 -0.168 0.000 2.546 138 S HA 0.494 4.968 4.470 0.007 0.000 0.274 138 S C -0.662 173.779 174.600 -0.264 0.000 1.121 138 S CA -0.766 57.334 58.200 -0.166 0.000 0.887 138 S CB 0.610 63.729 63.200 -0.135 0.000 1.094 138 S HN 0.159 nan 8.310 nan 0.000 0.474 139 I N 4.533 124.984 120.570 -0.199 0.000 2.581 139 I HA 0.132 4.306 4.170 0.007 0.000 0.285 139 I C 0.409 176.353 176.117 -0.289 0.000 1.129 139 I CA -0.119 61.053 61.300 -0.214 0.000 1.397 139 I CB 0.356 38.272 38.000 -0.140 0.000 1.399 139 I HN 0.395 nan 8.210 nan 0.000 0.537 140 K N 7.441 127.623 120.400 -0.362 0.000 2.202 140 K HA 0.379 4.703 4.320 0.007 0.000 0.264 140 K C -2.171 174.278 176.600 -0.253 0.000 1.010 140 K CA -1.827 54.200 56.287 -0.432 0.000 0.940 140 K CB -0.109 32.117 32.500 -0.458 0.000 0.983 140 K HN 0.242 nan 8.250 nan 0.000 0.475 141 P HA 0.028 nan 4.420 nan 0.000 0.268 141 P C -0.121 177.107 177.300 -0.121 0.000 1.204 141 P CA -0.156 62.820 63.100 -0.206 0.000 0.768 141 P CB 0.481 31.989 31.700 -0.320 0.000 0.842 142 S N 2.185 117.828 115.700 -0.096 0.000 2.634 142 S HA 0.068 4.542 4.470 0.007 0.000 0.261 142 S C 1.006 175.614 174.600 0.013 0.000 1.271 142 S CA -0.317 57.867 58.200 -0.027 0.000 0.985 142 S CB 0.090 63.278 63.200 -0.021 0.000 0.968 142 S HN 0.484 nan 8.310 nan 0.000 0.568 143 Y N 0.442 120.710 120.300 -0.053 0.000 2.181 143 Y HA -0.094 4.459 4.550 0.005 0.000 0.288 143 Y C 2.821 178.697 175.900 -0.041 0.000 1.146 143 Y CA 2.205 60.282 58.100 -0.039 0.000 1.164 143 Y CB -0.891 37.554 38.460 -0.025 0.000 0.982 143 Y HN 0.774 nan 8.280 nan 0.000 0.515 144 E N 0.183 120.329 120.200 -0.090 0.000 2.058 144 E HA -0.220 4.134 4.350 0.007 0.000 0.194 144 E C 1.855 178.350 176.600 -0.175 0.000 0.997 144 E CA 1.779 58.085 56.400 -0.156 0.000 0.801 144 E CB -0.580 29.091 29.700 -0.048 0.000 0.746 144 E HN 0.708 nan 8.360 nan 0.000 0.450 145 D N 0.060 120.377 120.400 -0.139 0.000 2.104 145 D HA -0.105 4.539 4.640 0.007 0.000 0.194 145 D C 2.122 178.310 176.300 -0.187 0.000 0.994 145 D CA 1.283 55.191 54.000 -0.154 0.000 0.830 145 D CB -0.396 40.302 40.800 -0.169 0.000 0.959 145 D HN 0.333 nan 8.370 nan 0.000 0.452 146 L N 0.725 121.827 121.223 -0.202 0.000 2.141 146 L HA -0.131 4.213 4.340 0.007 0.000 0.209 146 L C 1.865 178.631 176.870 -0.172 0.000 1.094 146 L CA 0.655 55.389 54.840 -0.177 0.000 0.763 146 L CB -0.319 41.667 42.059 -0.120 0.000 0.908 146 L HN -0.057 nan 8.230 nan 0.000 0.437 147 N N 0.255 118.796 118.700 -0.265 0.000 2.453 147 N HA -0.093 4.652 4.740 0.007 0.000 0.183 147 N C 1.682 177.106 175.510 -0.143 0.000 1.041 147 N CA 1.203 54.106 53.050 -0.245 0.000 0.900 147 N CB -0.192 38.083 38.487 -0.353 0.000 0.961 147 N HN 0.313 nan 8.380 nan 0.000 0.443 148 G N -0.472 108.250 108.800 -0.130 0.000 3.042 148 G HA2 0.176 4.141 3.960 0.007 0.000 0.212 148 G HA3 0.176 4.141 3.960 0.007 0.000 0.212 148 G C 0.135 174.978 174.900 -0.095 0.000 1.166 148 G CA 0.091 45.133 45.100 -0.098 0.000 0.767 148 G HN 0.190 nan 8.290 nan 0.000 0.546 149 V N -0.991 118.872 119.914 -0.086 0.000 2.487 149 V HA 0.781 4.906 4.120 0.007 0.000 0.298 149 V C -0.354 175.714 176.094 -0.044 0.000 1.028 149 V CA -1.989 60.263 62.300 -0.079 0.000 0.860 149 V CB 0.780 32.631 31.823 0.046 0.000 0.991 149 V HN 0.218 nan 8.190 nan 0.000 0.427 150 F N 4.345 124.238 119.950 -0.094 0.000 2.418 150 F HA 0.852 5.384 4.527 0.008 0.000 0.341 150 F C -0.391 175.448 175.800 0.065 0.000 1.120 150 F CA -1.041 56.901 58.000 -0.096 0.000 1.232 150 F CB 0.881 39.773 39.000 -0.180 0.000 1.175 150 F HN 0.379 nan 8.300 nan 0.000 0.569 151 V N 4.216 124.287 119.914 0.262 0.000 2.577 151 V HA 0.440 4.564 4.120 0.007 0.000 0.303 151 V C -0.948 175.157 176.094 0.018 0.000 1.042 151 V CA -0.690 61.739 62.300 0.213 0.000 0.872 151 V CB 1.428 33.272 31.823 0.036 0.000 0.998 151 V HN 0.717 nan 8.190 nan 0.000 0.423 152 F N 2.352 122.452 119.950 0.250 0.000 2.508 152 F HA 0.803 5.333 4.527 0.005 0.000 0.325 152 F C 0.547 176.337 175.800 -0.016 0.000 1.090 152 F CA -0.659 57.381 58.000 0.066 0.000 0.945 152 F CB 1.945 40.962 39.000 0.028 0.000 1.156 152 F HN 0.552 nan 8.300 nan 0.000 0.463 153 A N 2.360 125.074 122.820 -0.178 0.000 2.301 153 A HA 0.722 5.047 4.320 0.007 0.000 0.298 153 A C -1.063 176.314 177.584 -0.346 0.000 1.185 153 A CA -0.532 51.270 52.037 -0.392 0.000 0.830 153 A CB 0.531 19.142 19.000 -0.648 0.000 1.112 153 A HN 0.549 nan 8.150 nan 0.000 0.508 154 V N 3.746 123.513 119.914 -0.245 0.000 2.376 154 V HA 0.270 4.394 4.120 0.007 0.000 0.287 154 V C -0.165 175.860 176.094 -0.116 0.000 1.015 154 V CA -0.622 61.609 62.300 -0.116 0.000 0.834 154 V CB 1.020 32.802 31.823 -0.069 0.000 1.001 154 V HN 0.905 nan 8.190 nan 0.000 0.428 155 K N 5.339 125.724 120.400 -0.024 0.000 2.201 155 K HA 0.495 4.820 4.320 0.007 0.000 0.278 155 K C -2.659 173.971 176.600 0.050 0.000 1.027 155 K CA -1.660 54.630 56.287 0.006 0.000 0.909 155 K CB 1.064 33.606 32.500 0.069 0.000 1.062 155 K HN 0.365 nan 8.250 nan 0.000 0.465 156 P HA -0.039 nan 4.420 nan 0.000 0.266 156 P C -0.028 177.376 177.300 0.174 0.000 1.215 156 P CA 0.153 63.333 63.100 0.132 0.000 0.763 156 P CB 0.832 32.623 31.700 0.151 0.000 0.806 157 E N 2.351 122.660 120.200 0.182 0.000 2.086 157 E HA -0.039 4.316 4.350 0.007 0.000 0.190 157 E C 0.219 176.914 176.600 0.158 0.000 0.975 157 E CA 0.877 57.367 56.400 0.149 0.000 0.813 157 E CB 0.378 30.151 29.700 0.122 0.000 0.768 157 E HN 0.587 nan 8.360 nan 0.000 0.457 158 T N -2.055 112.639 114.554 0.234 0.000 2.843 158 T HA 0.535 4.889 4.350 0.007 0.000 0.302 158 T C -0.763 174.189 174.700 0.420 0.000 1.232 158 T CA -0.930 61.302 62.100 0.221 0.000 1.009 158 T CB 1.548 70.470 68.868 0.089 0.000 1.254 158 T HN 0.182 nan 8.240 nan 0.000 0.504 159 F N -0.980 119.097 119.950 0.212 0.000 2.693 159 F HA 0.868 5.399 4.527 0.007 0.000 0.309 159 F C -0.756 175.191 175.800 0.246 0.000 1.129 159 F CA -0.690 57.433 58.000 0.205 0.000 0.948 159 F CB 1.231 40.300 39.000 0.115 0.000 1.315 159 F HN 1.062 nan 8.300 nan 0.000 0.447 163 A N 2.233 124.848 122.820 -0.343 0.000 2.604 163 A HA 0.848 5.173 4.320 0.007 0.000 0.295 163 A C -1.321 175.941 177.584 -0.537 0.000 1.067 163 A CA -0.746 50.896 52.037 -0.659 0.000 0.683 163 A CB 1.934 20.721 19.000 -0.354 0.000 1.281 163 A HN 0.665 nan 8.150 nan 0.000 0.407 164 R N 0.686 120.796 120.500 -0.651 0.000 2.561 164 R HA 0.738 5.083 4.340 0.007 0.000 0.297 164 R C -0.850 175.351 176.300 -0.164 0.000 0.969 164 R CA 0.264 56.228 56.100 -0.226 0.000 0.879 164 R CB 1.872 32.160 30.300 -0.019 0.000 1.178 164 R HN 1.053 nan 8.270 nan 0.000 0.445 165 T N -0.058 114.438 114.554 -0.097 0.000 2.901 165 T HA 0.812 5.166 4.350 0.007 0.000 0.293 165 T C 0.292 174.960 174.700 -0.054 0.000 1.084 165 T CA -0.016 62.045 62.100 -0.065 0.000 1.008 165 T CB 1.919 70.753 68.868 -0.056 0.000 1.170 165 T HN 0.919 nan 8.240 nan 0.000 0.509 166 G N 1.494 110.267 108.800 -0.045 0.000 2.698 166 G HA2 0.084 4.049 3.960 0.007 0.000 0.225 166 G HA3 0.084 4.049 3.960 0.007 0.000 0.225 166 G C -2.955 171.895 174.900 -0.082 0.000 1.345 166 G CA -0.478 44.593 45.100 -0.048 0.000 0.871 166 G HN 0.872 nan 8.290 nan 0.000 0.540 167 P HA 0.371 nan 4.420 nan 0.000 0.274 167 P C -2.334 174.839 177.300 -0.212 0.000 1.256 167 P CA -0.929 62.098 63.100 -0.121 0.000 0.795 167 P CB -0.016 31.632 31.700 -0.087 0.000 1.038 168 P HA 0.107 nan 4.420 nan 0.000 0.272 168 P C -0.509 176.687 177.300 -0.173 0.000 1.240 168 P CA 0.378 63.344 63.100 -0.223 0.000 0.791 168 P CB 0.245 31.860 31.700 -0.141 0.000 0.978 169 H N 0.643 119.693 119.070 -0.033 0.000 2.459 169 H HA 0.510 5.071 4.556 0.007 0.000 0.332 169 H C -0.184 175.126 175.328 -0.029 0.000 1.094 169 H CA 0.023 56.054 56.048 -0.029 0.000 1.224 169 H CB 0.993 30.745 29.762 -0.016 0.000 1.449 169 H HN 0.392 nan 8.280 nan 0.000 0.484 170 D N 0.200 120.660 120.400 0.100 0.000 2.602 170 D HA 0.120 4.765 4.640 0.007 0.000 0.236 170 D C 0.677 176.989 176.300 0.019 0.000 1.209 170 D CA -0.334 53.689 54.000 0.039 0.000 0.831 170 D CB 2.624 43.427 40.800 0.005 0.000 1.478 170 D HN 0.577 nan 8.370 nan 0.000 0.438 171 T N -3.022 111.537 114.554 0.010 0.000 2.959 171 T HA 0.120 4.475 4.350 0.007 0.000 0.254 171 T C 0.949 175.648 174.700 -0.001 0.000 1.003 171 T CA -0.062 62.038 62.100 0.001 0.000 0.950 171 T CB 0.317 69.184 68.868 -0.002 0.000 1.090 171 T HN 0.175 nan 8.240 nan 0.000 0.503 172 S N 2.266 117.967 115.700 0.001 0.000 2.562 172 S HA 0.267 4.741 4.470 0.007 0.000 0.281 172 S C 1.526 176.126 174.600 -0.001 0.000 1.333 172 S CA 0.237 58.438 58.200 0.001 0.000 1.052 172 S CB 0.815 64.018 63.200 0.004 0.000 0.884 172 S HN 0.595 nan 8.310 nan 0.000 0.506 173 T N 0.900 115.455 114.554 0.001 0.000 3.100 173 T HA 0.138 4.492 4.350 0.007 0.000 0.253 173 T C 0.082 174.785 174.700 0.005 0.000 1.118 173 T CA -0.269 61.831 62.100 0.001 0.000 1.058 173 T CB -0.338 68.531 68.868 0.002 0.000 0.953 173 T HN 0.520 nan 8.240 nan 0.000 0.515 174 D N 2.970 123.375 120.400 0.008 0.000 2.449 174 D HA 0.100 4.745 4.640 0.007 0.000 0.236 174 D C 0.022 176.333 176.300 0.019 0.000 1.149 174 D CA 0.116 54.125 54.000 0.014 0.000 0.878 174 D CB 0.384 41.194 40.800 0.017 0.000 1.198 174 D HN 0.232 nan 8.370 nan 0.000 0.446 175 D N 1.716 122.132 120.400 0.026 0.000 2.600 175 D HA 0.153 4.797 4.640 0.007 0.000 0.226 175 D C -0.700 175.634 176.300 0.058 0.000 1.119 175 D CA -0.138 53.885 54.000 0.038 0.000 1.051 175 D CB -0.748 40.075 40.800 0.037 0.000 1.106 175 D HN 0.233 nan 8.370 nan 0.000 0.491 176 I N 2.263 122.869 120.570 0.061 0.000 2.466 176 I HA 0.262 4.437 4.170 0.007 0.000 0.289 176 I C -0.321 175.869 176.117 0.122 0.000 1.026 176 I CA -1.318 60.038 61.300 0.094 0.000 1.078 176 I CB 1.472 39.512 38.000 0.067 0.000 1.249 176 I HN 0.207 nan 8.210 nan 0.000 0.429 177 W N 7.224 128.526 121.300 0.004 0.000 2.223 177 W HA 0.361 5.025 4.660 0.007 0.000 0.334 177 W C 0.213 176.734 176.519 0.003 0.000 1.334 177 W CA 0.533 57.879 57.345 0.003 0.000 1.246 177 W CB 0.796 30.257 29.460 0.002 0.000 1.184 177 W HN 0.585 nan 8.180 nan 0.000 0.563 178 S N 4.812 120.008 115.700 -0.840 0.000 2.569 178 S HA 0.970 5.444 4.470 0.007 0.000 0.280 178 S C -0.431 173.371 174.600 -1.329 0.000 1.111 178 S CA -0.281 57.455 58.200 -0.773 0.000 0.887 178 S CB 1.856 64.846 63.200 -0.349 0.000 1.095 178 S HN 1.386 nan 8.310 nan 0.000 0.476 179 G N 0.011 108.286 108.800 -0.876 0.000 2.317 179 G HA2 0.456 4.421 3.960 0.007 0.000 0.293 179 G HA3 0.456 4.421 3.960 0.007 0.000 0.293 179 G C -2.066 172.733 174.900 -0.168 0.000 1.287 179 G CA -0.192 44.538 45.100 -0.617 0.000 0.850 179 G HN 1.328 nan 8.290 nan 0.000 0.515 180 V N 0.394 120.302 119.914 -0.011 0.000 2.448 180 V HA 0.542 4.667 4.120 0.007 0.000 0.295 180 V C -0.495 175.682 176.094 0.137 0.000 1.025 180 V CA -0.654 61.680 62.300 0.056 0.000 0.859 180 V CB 1.353 33.185 31.823 0.014 0.000 0.988 180 V HN 0.577 nan 8.190 nan 0.000 0.431 181 L N 8.251 129.556 121.223 0.135 0.000 2.268 181 L HA 0.435 4.779 4.340 0.007 0.000 0.289 181 L C -2.234 174.671 176.870 0.059 0.000 1.064 181 L CA -1.337 53.568 54.840 0.108 0.000 0.824 181 L CB 0.530 42.645 42.059 0.093 0.000 1.202 181 L HN 0.427 nan 8.230 nan 0.000 0.433 182 P HA 0.204 nan 4.420 nan 0.000 0.271 182 P C -0.529 176.764 177.300 -0.013 0.000 1.216 182 P CA 0.020 63.130 63.100 0.016 0.000 0.776 182 P CB 0.664 32.371 31.700 0.012 0.000 0.881 183 I N 3.139 123.684 120.570 -0.041 0.000 2.362 183 I HA 0.217 4.392 4.170 0.007 0.000 0.289 183 I C 0.227 176.178 176.117 -0.276 0.000 0.994 183 I CA -0.612 60.614 61.300 -0.124 0.000 1.158 183 I CB 1.300 39.248 38.000 -0.088 0.000 1.315 183 I HN 0.123 nan 8.210 nan 0.000 0.451 184 Q N 5.748 125.374 119.800 -0.290 0.000 2.282 184 Q HA 0.464 4.809 4.340 0.007 0.000 0.260 184 Q C -0.908 174.862 176.000 -0.384 0.000 0.964 184 Q CA -0.558 55.078 55.803 -0.278 0.000 0.880 184 Q CB 2.097 30.772 28.738 -0.105 0.000 1.286 184 Q HN 0.509 nan 8.270 nan 0.000 0.445 185 H N 1.300 120.404 119.070 0.058 0.000 2.587 185 H HA 0.481 5.042 4.556 0.008 0.000 0.325 185 H C -0.522 174.781 175.328 -0.042 0.000 1.012 185 H CA -0.333 55.743 56.048 0.048 0.000 1.213 185 H CB 1.311 31.163 29.762 0.150 0.000 1.431 185 H HN 0.387 nan 8.280 nan 0.000 0.492 186 T N 4.084 118.673 114.554 0.058 0.000 2.893 186 T HA 0.377 4.731 4.350 0.007 0.000 0.293 186 T C 0.769 175.476 174.700 0.012 0.000 1.027 186 T CA -0.677 61.431 62.100 0.014 0.000 0.988 186 T CB 1.649 70.524 68.868 0.011 0.000 1.043 186 T HN 0.371 nan 8.240 nan 0.000 0.461 187 I N 3.346 123.921 120.570 0.008 0.000 2.416 187 I HA 0.264 4.438 4.170 0.007 0.000 0.288 187 I C 1.085 177.211 176.117 0.014 0.000 1.051 187 I CA -0.196 61.119 61.300 0.025 0.000 1.375 187 I CB 0.897 38.929 38.000 0.053 0.000 1.407 187 I HN 0.684 nan 8.210 nan 0.000 0.516 188 S N 3.253 118.934 115.700 -0.032 0.000 2.730 188 S HA 0.319 4.793 4.470 0.007 0.000 0.284 188 S C -0.102 174.305 174.600 -0.321 0.000 1.153 188 S CA -0.806 57.327 58.200 -0.112 0.000 0.995 188 S CB 1.508 64.656 63.200 -0.087 0.000 1.058 188 S HN 0.595 nan 8.310 nan 0.000 0.552 189 E N -0.621 119.277 120.200 -0.503 0.000 2.384 189 E HA 0.454 4.808 4.350 0.007 0.000 0.266 189 E C 0.496 176.681 176.600 -0.691 0.000 1.012 189 E CA -0.305 55.453 56.400 -1.070 0.000 0.901 189 E CB 0.574 29.885 29.700 -0.647 0.000 0.967 189 E HN 1.205 nan 8.360 nan 0.000 0.435 190 A N 2.312 124.680 122.820 -0.753 0.000 2.503 190 A HA 0.688 5.013 4.320 0.007 0.000 0.263 190 A C 1.117 178.672 177.584 -0.049 0.000 1.258 190 A CA 0.235 52.155 52.037 -0.195 0.000 0.936 190 A CB -0.456 18.547 19.000 0.005 0.000 1.070 190 A HN 1.993 nan 8.150 nan 0.000 0.522 191 G N -2.621 106.144 108.800 -0.058 0.000 2.525 191 G HA2 0.416 4.381 3.960 0.007 0.000 0.685 191 G HA3 0.416 4.381 3.960 0.007 0.000 0.685 191 G C 0.098 175.089 174.900 0.152 0.000 1.285 191 G CA 0.350 45.475 45.100 0.041 0.000 0.849 191 G HN 0.851 nan 8.290 nan 0.000 0.653 192 E N 0.078 120.334 120.200 0.092 0.000 2.347 192 E HA -0.015 4.339 4.350 0.007 0.000 0.196 192 E C 1.733 178.355 176.600 0.037 0.000 1.008 192 E CA 1.482 57.931 56.400 0.082 0.000 0.852 192 E CB -0.266 29.462 29.700 0.047 0.000 0.783 192 E HN 0.526 nan 8.360 nan 0.000 0.505 193 N N 0.146 118.861 118.700 0.025 0.000 2.398 193 N HA 0.212 4.956 4.740 0.007 0.000 0.188 193 N C 0.633 176.127 175.510 -0.027 0.000 1.122 193 N CA 0.625 53.673 53.050 -0.004 0.000 0.866 193 N CB 0.537 39.022 38.487 -0.004 0.000 0.970 193 N HN 0.508 nan 8.380 nan 0.000 0.462 194 A N 2.597 125.405 122.820 -0.021 0.000 2.483 194 A HA 0.259 4.583 4.320 0.007 0.000 0.238 194 A C -1.855 175.615 177.584 -0.191 0.000 1.070 194 A CA -0.742 51.240 52.037 -0.091 0.000 0.770 194 A CB -0.170 18.808 19.000 -0.036 0.000 1.008 194 A HN 0.021 nan 8.150 nan 0.000 0.497 195 P HA 0.059 nan 4.420 nan 0.000 0.271 195 P C 0.540 177.600 177.300 -0.401 0.000 1.233 195 P CA -0.250 62.644 63.100 -0.343 0.000 0.789 195 P CB 0.600 32.008 31.700 -0.487 0.000 0.951 196 E N 0.927 120.989 120.200 -0.229 0.000 2.110 196 E HA -0.190 4.164 4.350 0.007 0.000 0.193 196 E C 1.877 178.379 176.600 -0.163 0.000 0.988 196 E CA 1.573 57.870 56.400 -0.172 0.000 0.804 196 E CB -0.832 28.829 29.700 -0.064 0.000 0.745 196 E HN 0.593 nan 8.360 nan 0.000 0.458 197 Y N -1.315 118.938 120.300 -0.079 0.000 2.333 197 Y HA -0.096 4.459 4.550 0.008 0.000 0.290 197 Y C 2.130 177.975 175.900 -0.091 0.000 1.144 197 Y CA 0.755 58.815 58.100 -0.067 0.000 1.228 197 Y CB -0.890 37.550 38.460 -0.032 0.000 0.985 197 Y HN -0.185 nan 8.280 nan 0.000 0.542 198 V N 1.117 120.728 119.914 -0.505 0.000 2.346 198 V HA -0.187 3.938 4.120 0.007 0.000 0.244 198 V C 2.242 178.052 176.094 -0.473 0.000 1.037 198 V CA 1.965 64.059 62.300 -0.345 0.000 1.029 198 V CB -0.492 31.108 31.823 -0.372 0.000 0.663 198 V HN 0.345 nan 8.190 nan 0.000 0.454 199 K N 1.084 121.072 120.400 -0.686 0.000 2.280 199 K HA -0.124 4.201 4.320 0.007 0.000 0.202 199 K C 2.168 178.385 176.600 -0.640 0.000 1.047 199 K CA 1.495 57.089 56.287 -1.154 0.000 0.942 199 K CB -0.320 31.745 32.500 -0.724 0.000 0.739 199 K HN 0.610 nan 8.250 nan 0.000 0.457 200 S N 0.725 116.239 115.700 -0.309 0.000 2.500 200 S HA -0.056 4.418 4.470 0.007 0.000 0.239 200 S C 1.677 176.235 174.600 -0.071 0.000 0.989 200 S CA 0.743 58.861 58.200 -0.135 0.000 0.951 200 S CB -0.260 62.906 63.200 -0.056 0.000 0.759 200 S HN 0.236 nan 8.310 nan 0.000 0.523 201 L N -0.488 120.692 121.223 -0.072 0.000 2.513 201 L HA 0.275 4.620 4.340 0.007 0.000 0.222 201 L C 0.018 176.995 176.870 0.178 0.000 1.096 201 L CA -0.327 54.543 54.840 0.050 0.000 0.857 201 L CB -0.245 41.856 42.059 0.070 0.000 1.026 201 L HN 0.248 nan 8.230 nan 0.000 0.469 202 Y N 1.517 121.809 120.300 -0.013 0.000 2.802 202 Y HA 0.164 4.719 4.550 0.007 0.000 0.333 202 Y C 1.569 177.463 175.900 -0.009 0.000 1.244 202 Y CA 0.441 58.533 58.100 -0.013 0.000 1.558 202 Y CB -0.627 37.823 38.460 -0.017 0.000 1.233 202 Y HN 0.273 nan 8.280 nan 0.000 0.547 203 G N 2.576 111.451 108.800 0.126 0.000 2.176 203 G HA2 -0.305 3.659 3.960 0.007 0.000 0.253 203 G HA3 -0.305 3.659 3.960 0.007 0.000 0.253 203 G C 0.461 175.389 174.900 0.047 0.000 0.979 203 G CA 0.153 45.292 45.100 0.065 0.000 0.641 203 G HN 0.550 nan 8.290 nan 0.000 0.530 204 K N 1.376 121.807 120.400 0.052 0.000 2.368 204 K HA 0.344 4.669 4.320 0.007 0.000 0.282 204 K C 1.097 177.702 176.600 0.008 0.000 1.035 204 K CA -0.490 55.814 56.287 0.029 0.000 0.973 204 K CB 0.217 32.733 32.500 0.028 0.000 0.957 204 K HN 0.573 nan 8.250 nan 0.000 0.474 205 R N 5.214 125.717 120.500 0.005 0.000 2.308 205 R HA 0.372 4.717 4.340 0.007 0.000 0.305 205 R C 0.198 176.485 176.300 -0.022 0.000 1.053 205 R CA -0.637 55.462 56.100 -0.002 0.000 0.957 205 R CB 0.308 30.616 30.300 0.014 0.000 1.022 205 R HN 0.590 nan 8.270 nan 0.000 0.461 206 I N -1.679 118.838 120.570 -0.087 0.000 3.264 206 I HA 0.561 4.735 4.170 0.007 0.000 0.309 206 I C -0.808 175.236 176.117 -0.123 0.000 1.099 206 I CA -1.482 59.690 61.300 -0.213 0.000 0.989 206 I CB 1.036 38.758 38.000 -0.464 0.000 1.250 206 I HN 0.688 nan 8.210 nan 0.000 0.478 207 F N 1.219 121.196 119.950 0.046 0.000 3.074 207 F HA -0.195 4.337 4.527 0.007 0.000 0.289 207 F C -0.021 175.797 175.800 0.030 0.000 0.863 207 F CA 0.739 58.725 58.000 -0.023 0.000 1.121 207 F CB -2.327 36.578 39.000 -0.158 0.000 1.169 207 F HN 0.572 nan 8.300 nan 0.000 0.570 208 I N 0.000 120.675 120.570 0.176 0.000 2.984 208 I HA 0.000 4.174 4.170 0.007 0.000 0.288 208 I CA 0.000 61.371 61.300 0.119 0.000 1.566 208 I CB 0.000 38.064 38.000 0.106 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494