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 1vou_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MLADKESLIE ALKLALSTEY NVKRNFTQSV EIILTFKGID XKKGDLKLRE DATA SEQUENCE IVPLPKQPSK AKRVLVVPSS EQLEYAKKAS PKVVITREEL QKLQGQKRPV DATA SEQUENCE KKLARQNEWF LINQESXALA GRILGPALGP RGKFPTPLPN TADISEYINR DATA SEQUENCE FKRSVLVKTK DQPQVQVFIG TEDXKPEDLA ENAIAVLNAI ENKAKVETNL DATA SEQUENCE RNIYVKTTXG KAVKVKR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 L N 1.048 122.284 121.223 0.022 0.000 2.081 2 L HA 0.231 4.571 4.340 0.000 0.000 0.212 2 L C 1.164 178.042 176.870 0.013 0.000 1.080 2 L CA 1.659 56.511 54.840 0.020 0.000 0.754 2 L CB -0.601 41.477 42.059 0.032 0.000 0.893 2 L HN 0.833 nan 8.230 nan 0.000 0.433 3 A N -0.884 121.945 122.820 0.015 0.000 2.544 3 A HA 0.423 4.743 4.320 0.000 0.000 0.291 3 A C -1.340 176.251 177.584 0.012 0.000 1.055 3 A CA -0.597 51.446 52.037 0.010 0.000 0.651 3 A CB 0.357 19.362 19.000 0.008 0.000 1.296 3 A HN 0.190 nan 8.150 nan 0.000 0.431 4 D N 0.579 120.984 120.400 0.009 0.000 2.325 4 D HA 0.269 4.909 4.640 0.000 0.000 0.262 4 D C 0.974 177.281 176.300 0.010 0.000 1.263 4 D CA 0.223 54.229 54.000 0.009 0.000 1.020 4 D CB 0.305 41.109 40.800 0.007 0.000 1.117 4 D HN 0.517 nan 8.370 nan 0.000 0.545 5 K N -0.648 119.758 120.400 0.010 0.000 2.020 5 K HA -0.171 4.149 4.320 0.000 0.000 0.212 5 K C 0.422 177.026 176.600 0.007 0.000 1.050 5 K CA 1.483 57.776 56.287 0.010 0.000 0.929 5 K CB -0.399 32.106 32.500 0.008 0.000 0.714 5 K HN 0.412 nan 8.250 nan 0.000 0.443 6 E N 0.893 121.096 120.200 0.005 0.000 2.053 6 E HA -0.024 4.326 4.350 0.000 0.000 0.297 6 E C 0.386 176.988 176.600 0.003 0.000 1.173 6 E CA -0.002 56.400 56.400 0.003 0.000 1.219 6 E CB 0.156 29.856 29.700 0.001 0.000 1.103 6 E HN 0.292 nan 8.360 nan 0.000 0.476 7 S N 0.447 116.150 115.700 0.005 0.000 3.019 7 S HA 0.085 4.555 4.470 0.000 0.000 0.258 7 S C 0.976 175.580 174.600 0.006 0.000 1.082 7 S CA -0.421 57.782 58.200 0.006 0.000 0.836 7 S CB -0.017 63.189 63.200 0.010 0.000 0.834 7 S HN 0.300 nan 8.310 nan 0.000 0.457 8 L N 2.422 123.650 121.223 0.007 0.000 2.939 8 L HA 0.450 4.790 4.340 0.000 0.000 0.239 8 L C 0.797 177.666 176.870 -0.002 0.000 1.325 8 L CA -0.088 54.755 54.840 0.005 0.000 1.170 8 L CB -0.558 41.505 42.059 0.006 0.000 1.538 8 L HN 0.360 nan 8.230 nan 0.000 0.452 9 I N -0.464 120.105 120.570 -0.002 0.000 2.956 9 I HA -0.082 4.088 4.170 0.000 0.000 0.233 9 I C 2.045 178.157 176.117 -0.007 0.000 1.054 9 I CA 0.590 61.887 61.300 -0.006 0.000 1.456 9 I CB 0.078 38.075 38.000 -0.005 0.000 1.297 9 I HN 0.253 nan 8.210 nan 0.000 0.448 10 E N 1.047 121.244 120.200 -0.005 0.000 2.476 10 E HA 0.046 4.396 4.350 0.000 0.000 0.191 10 E C 1.602 178.204 176.600 0.003 0.000 1.064 10 E CA 0.392 56.790 56.400 -0.003 0.000 0.866 10 E CB 0.304 30.003 29.700 -0.001 0.000 0.952 10 E HN 0.468 nan 8.360 nan 0.000 0.492 11 A N 0.341 123.162 122.820 0.002 0.000 1.881 11 A HA 0.154 4.474 4.320 0.000 0.000 0.210 11 A C 1.032 178.621 177.584 0.007 0.000 1.239 11 A CA 0.333 52.375 52.037 0.009 0.000 0.629 11 A CB 0.259 19.265 19.000 0.011 0.000 0.906 11 A HN 0.221 nan 8.150 nan 0.000 0.460 12 L N -0.063 121.158 121.223 -0.003 0.000 2.502 12 L HA 0.483 4.823 4.340 0.000 0.000 0.247 12 L C -0.426 176.428 176.870 -0.027 0.000 1.180 12 L CA -0.118 54.712 54.840 -0.016 0.000 0.956 12 L CB 0.487 42.532 42.059 -0.022 0.000 1.282 12 L HN 0.334 nan 8.230 nan 0.000 0.470 13 K N 3.378 123.762 120.400 -0.027 0.000 2.675 13 K HA 0.405 4.725 4.320 0.000 0.000 0.274 13 K C -2.028 174.546 176.600 -0.042 0.000 1.444 13 K CA -0.412 55.853 56.287 -0.036 0.000 0.925 13 K CB 0.965 33.447 32.500 -0.030 0.000 1.401 13 K HN 0.292 nan 8.250 nan 0.000 0.504 14 L N 1.540 122.735 121.223 -0.047 0.000 2.705 14 L HA 0.687 5.027 4.340 0.000 0.000 0.260 14 L C -1.078 175.755 176.870 -0.061 0.000 0.921 14 L CA 0.448 55.249 54.840 -0.066 0.000 0.948 14 L CB 1.980 44.008 42.059 -0.052 0.000 1.427 14 L HN 0.382 nan 8.230 nan 0.000 0.432 15 A N 4.543 127.314 122.820 -0.082 0.000 2.011 15 A HA 0.377 4.697 4.320 0.000 0.000 0.170 15 A C -0.408 177.129 177.584 -0.079 0.000 1.938 15 A CA -0.096 51.901 52.037 -0.065 0.000 1.498 15 A CB 0.045 19.010 19.000 -0.059 0.000 1.619 15 A HN 0.421 nan 8.150 nan 0.000 0.343 16 L N 2.892 124.056 121.223 -0.099 0.000 2.342 16 L HA 0.509 4.849 4.340 0.000 0.000 0.285 16 L C 0.495 177.278 176.870 -0.144 0.000 1.095 16 L CA 0.433 55.216 54.840 -0.096 0.000 0.843 16 L CB 0.537 42.548 42.059 -0.080 0.000 1.201 16 L HN 0.619 nan 8.230 nan 0.000 0.445 17 S N 0.642 116.277 115.700 -0.109 0.000 3.241 17 S HA 0.489 4.959 4.470 0.000 0.000 0.305 17 S C 0.070 174.669 174.600 -0.001 0.000 1.234 17 S CA 0.027 58.155 58.200 -0.120 0.000 1.238 17 S CB 1.495 64.496 63.200 -0.331 0.000 1.504 17 S HN 0.449 nan 8.310 nan 0.000 0.508 18 T N -1.282 113.331 114.554 0.097 0.000 3.359 18 T HA 0.369 4.720 4.350 0.000 0.000 0.160 18 T C 1.337 176.121 174.700 0.140 0.000 0.924 18 T CA 0.702 62.862 62.100 0.100 0.000 0.951 18 T CB -0.960 67.955 68.868 0.079 0.000 1.404 18 T HN 0.507 nan 8.240 nan 0.000 0.309 19 E N 0.822 121.119 120.200 0.161 0.000 2.171 19 E HA -0.077 4.273 4.350 0.000 0.000 0.197 19 E C 1.348 177.981 176.600 0.056 0.000 0.997 19 E CA 1.385 57.825 56.400 0.067 0.000 0.810 19 E CB -0.658 29.036 29.700 -0.010 0.000 0.738 19 E HN 0.663 nan 8.360 nan 0.000 0.467 20 Y N 0.152 120.445 120.300 -0.013 0.000 2.387 20 Y HA -0.039 4.511 4.550 0.000 0.000 0.234 20 Y C 1.962 177.850 175.900 -0.019 0.000 1.007 20 Y CA 1.490 59.581 58.100 -0.014 0.000 1.012 20 Y CB -1.325 37.126 38.460 -0.015 0.000 1.017 20 Y HN 0.054 nan 8.280 nan 0.000 0.486 21 N N -1.048 117.765 118.700 0.189 0.000 2.295 21 N HA 0.263 5.003 4.740 0.000 0.000 0.273 21 N C -1.456 174.073 175.510 0.033 0.000 1.318 21 N CA 0.157 53.249 53.050 0.070 0.000 0.935 21 N CB 0.084 38.587 38.487 0.028 0.000 1.061 21 N HN -0.025 nan 8.380 nan 0.000 0.462 22 V N 0.369 120.281 119.914 -0.003 0.000 2.888 22 V HA 0.310 4.430 4.120 0.000 0.000 0.309 22 V C -0.757 175.314 176.094 -0.038 0.000 1.114 22 V CA -0.911 61.379 62.300 -0.017 0.000 0.940 22 V CB 2.027 33.833 31.823 -0.029 0.000 1.021 22 V HN 0.423 nan 8.190 nan 0.000 0.426 23 K N 4.781 125.163 120.400 -0.030 0.000 2.187 23 K HA 0.338 4.658 4.320 0.000 0.000 0.242 23 K C 0.470 177.040 176.600 -0.049 0.000 1.179 23 K CA -0.282 55.982 56.287 -0.037 0.000 1.097 23 K CB 0.098 32.586 32.500 -0.019 0.000 1.634 23 K HN 0.506 nan 8.250 nan 0.000 0.335 24 R N 0.623 121.068 120.500 -0.091 0.000 2.983 24 R HA 0.116 4.456 4.340 0.000 0.000 0.241 24 R C 1.289 177.545 176.300 -0.073 0.000 1.202 24 R CA -0.427 55.605 56.100 -0.112 0.000 1.080 24 R CB -0.016 30.142 30.300 -0.237 0.000 1.019 24 R HN 0.332 nan 8.270 nan 0.000 0.527 25 N N 0.229 118.901 118.700 -0.046 0.000 2.173 25 N HA -0.014 4.726 4.740 0.000 0.000 0.184 25 N C 0.465 176.070 175.510 0.157 0.000 1.025 25 N CA 1.111 54.217 53.050 0.092 0.000 0.852 25 N CB -0.090 38.528 38.487 0.218 0.000 0.998 25 N HN 0.316 nan 8.380 nan 0.000 0.427 26 F N -0.109 119.843 119.950 0.003 0.000 2.561 26 F HA 0.554 5.081 4.527 0.000 0.000 0.321 26 F C 0.146 175.947 175.800 0.002 0.000 1.065 26 F CA -1.338 56.663 58.000 0.002 0.000 0.934 26 F CB 0.032 39.034 39.000 0.004 0.000 1.215 26 F HN -0.365 nan 8.300 nan 0.000 0.471 27 T N 2.438 117.030 114.554 0.063 0.000 2.940 27 T HA 0.156 4.506 4.350 0.000 0.000 0.309 27 T C 0.166 174.835 174.700 -0.053 0.000 1.056 27 T CA -0.219 61.862 62.100 -0.032 0.000 1.137 27 T CB 0.568 69.451 68.868 0.026 0.000 0.976 27 T HN 0.651 nan 8.240 nan 0.000 0.547 28 Q N 1.062 120.785 119.800 -0.127 0.000 2.394 28 Q HA 0.491 4.831 4.340 0.000 0.000 0.166 28 Q C 0.436 176.427 176.000 -0.015 0.000 1.037 28 Q CA -0.862 54.886 55.803 -0.091 0.000 1.023 28 Q CB 0.521 29.177 28.738 -0.136 0.000 2.067 28 Q HN 0.589 nan 8.270 nan 0.000 0.502 29 S N -0.804 114.880 115.700 -0.027 0.000 2.694 29 S HA 0.610 5.080 4.470 0.000 0.000 0.286 29 S C -0.725 173.807 174.600 -0.114 0.000 1.080 29 S CA -0.728 57.427 58.200 -0.075 0.000 0.953 29 S CB 1.222 64.360 63.200 -0.103 0.000 1.313 29 S HN 0.334 nan 8.310 nan 0.000 0.555 30 V N 0.889 120.689 119.914 -0.190 0.000 2.876 30 V HA 0.520 4.640 4.120 0.000 0.000 0.312 30 V C -0.812 175.174 176.094 -0.179 0.000 1.085 30 V CA -0.731 61.478 62.300 -0.151 0.000 0.945 30 V CB 1.903 33.646 31.823 -0.133 0.000 1.017 30 V HN 0.771 nan 8.190 nan 0.000 0.428 31 E N 2.110 122.251 120.200 -0.098 0.000 2.244 31 E HA 0.689 5.039 4.350 0.000 0.000 0.266 31 E C -1.400 175.181 176.600 -0.033 0.000 0.914 31 E CA -0.876 55.484 56.400 -0.067 0.000 0.794 31 E CB 3.078 32.762 29.700 -0.028 0.000 1.210 31 E HN 0.535 nan 8.360 nan 0.000 0.414 32 I N 2.512 123.075 120.570 -0.011 0.000 2.503 32 I HA 0.387 4.557 4.170 0.000 0.000 0.282 32 I C -1.838 174.298 176.117 0.031 0.000 1.059 32 I CA -0.123 61.189 61.300 0.020 0.000 1.081 32 I CB 0.544 38.558 38.000 0.024 0.000 1.210 32 I HN 0.467 nan 8.210 nan 0.000 0.450 33 I N 7.432 128.025 120.570 0.038 0.000 2.569 33 I HA 0.448 4.618 4.170 0.000 0.000 0.290 33 I C -0.987 175.152 176.117 0.036 0.000 1.088 33 I CA -0.660 60.645 61.300 0.010 0.000 1.047 33 I CB 1.953 39.940 38.000 -0.022 0.000 1.237 33 I HN 0.418 nan 8.210 nan 0.000 0.421 34 L N 3.725 124.947 121.223 -0.001 0.000 2.391 34 L HA 0.713 5.053 4.340 0.000 0.000 0.266 34 L C 0.114 176.895 176.870 -0.149 0.000 1.035 34 L CA -0.429 54.449 54.840 0.063 0.000 0.877 34 L CB 1.725 43.959 42.059 0.292 0.000 1.504 34 L HN 0.657 nan 8.230 nan 0.000 0.503 35 T N -2.283 112.222 114.554 -0.083 0.000 3.050 35 T HA 0.575 4.925 4.350 0.000 0.000 0.310 35 T C -0.498 174.354 174.700 0.254 0.000 0.978 35 T CA -0.465 61.565 62.100 -0.116 0.000 1.013 35 T CB 0.071 68.732 68.868 -0.345 0.000 1.000 35 T HN 0.161 nan 8.240 nan 0.000 0.447 36 F N 1.368 121.302 119.950 -0.026 0.000 2.291 36 F HA 0.552 5.079 4.527 0.000 0.000 0.305 36 F C 1.119 176.923 175.800 0.005 0.000 1.171 36 F CA -1.561 56.444 58.000 0.008 0.000 1.090 36 F CB 1.191 40.197 39.000 0.010 0.000 1.436 36 F HN 0.381 nan 8.300 nan 0.000 0.509 37 K N 1.038 121.561 120.400 0.205 0.000 2.530 37 K HA 0.470 4.790 4.320 0.000 0.000 0.230 37 K C -0.182 176.465 176.600 0.079 0.000 1.002 37 K CA 0.155 56.501 56.287 0.098 0.000 1.014 37 K CB 0.526 33.054 32.500 0.047 0.000 1.286 37 K HN 0.854 nan 8.250 nan 0.000 0.480 38 G N 3.154 112.003 108.800 0.080 0.000 2.484 38 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 38 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 38 G C -1.046 173.901 174.900 0.077 0.000 1.250 38 G CA -0.267 44.869 45.100 0.061 0.000 0.926 38 G HN 0.710 nan 8.290 nan 0.000 0.581 39 I N -0.322 120.283 120.570 0.059 0.000 2.771 39 I HA 0.598 4.768 4.170 0.000 0.000 0.291 39 I C -2.052 174.090 176.117 0.042 0.000 1.527 39 I CA -0.565 60.771 61.300 0.061 0.000 1.024 39 I CB 2.063 40.090 38.000 0.045 0.000 1.388 39 I HN 1.031 nan 8.210 nan 0.000 0.447 43 K N 0.812 121.210 120.400 -0.003 0.000 2.544 43 K HA 0.221 4.541 4.320 0.000 0.000 0.213 43 K C 0.853 177.451 176.600 -0.002 0.000 1.392 43 K CA 0.862 57.147 56.287 -0.003 0.000 0.980 43 K CB 1.560 34.059 32.500 -0.003 0.000 1.177 43 K HN 0.212 nan 8.250 nan 0.000 0.570 44 G N 1.106 109.906 108.800 -0.000 0.000 2.487 44 G HA2 -0.043 3.917 3.960 0.000 0.000 0.212 44 G HA3 -0.043 3.917 3.960 0.000 0.000 0.212 44 G C 0.355 175.256 174.900 0.001 0.000 1.988 44 G CA 0.554 45.654 45.100 -0.001 0.000 0.724 44 G HN 0.290 nan 8.290 nan 0.000 0.755 45 D N -1.208 119.193 120.400 0.003 0.000 2.513 45 D HA 0.339 4.979 4.640 0.000 0.000 0.222 45 D C 0.760 177.068 176.300 0.014 0.000 1.210 45 D CA -0.308 53.695 54.000 0.005 0.000 0.825 45 D CB 0.611 41.410 40.800 -0.002 0.000 1.037 45 D HN 0.178 nan 8.370 nan 0.000 0.506 46 L N 0.584 121.822 121.223 0.024 0.000 2.793 46 L HA 0.501 4.841 4.340 0.000 0.000 0.188 46 L C -0.165 176.729 176.870 0.040 0.000 1.949 46 L CA -0.507 54.360 54.840 0.045 0.000 2.556 46 L CB -0.201 41.905 42.059 0.078 0.000 2.898 46 L HN 0.018 nan 8.230 nan 0.000 0.621 47 K N 0.857 121.287 120.400 0.051 0.000 5.393 47 K HA -0.189 4.131 4.320 0.000 0.000 0.381 47 K C -0.889 175.729 176.600 0.030 0.000 1.015 47 K CA 0.392 56.698 56.287 0.032 0.000 1.190 47 K CB -1.186 31.318 32.500 0.007 0.000 1.752 47 K HN 0.417 nan 8.250 nan 0.000 0.409 48 L N 3.125 124.378 121.223 0.049 0.000 2.312 48 L HA 0.203 4.543 4.340 0.000 0.000 0.287 48 L C 0.289 177.185 176.870 0.042 0.000 1.091 48 L CA -0.091 54.779 54.840 0.051 0.000 0.846 48 L CB 0.144 42.247 42.059 0.073 0.000 1.219 48 L HN 0.346 nan 8.230 nan 0.000 0.439 49 R N 4.065 124.579 120.500 0.023 0.000 2.443 49 R HA 0.317 4.657 4.340 0.000 0.000 0.287 49 R C -0.994 175.321 176.300 0.025 0.000 1.425 49 R CA -0.454 55.656 56.100 0.016 0.000 1.300 49 R CB 0.463 30.724 30.300 -0.065 0.000 1.129 49 R HN 0.528 nan 8.270 nan 0.000 0.577 50 E N 2.835 123.072 120.200 0.061 0.000 2.281 50 E HA 0.308 4.658 4.350 0.000 0.000 0.257 50 E C -0.106 176.574 176.600 0.133 0.000 0.971 50 E CA -0.959 55.494 56.400 0.088 0.000 0.839 50 E CB 1.657 31.415 29.700 0.096 0.000 1.238 50 E HN 0.445 nan 8.360 nan 0.000 0.412 51 I N 1.356 122.033 120.570 0.178 0.000 2.316 51 I HA 0.143 4.313 4.170 0.000 0.000 0.286 51 I C -0.540 175.748 176.117 0.286 0.000 1.107 51 I CA -0.441 61.027 61.300 0.280 0.000 1.219 51 I CB 0.453 38.631 38.000 0.297 0.000 1.455 51 I HN -0.050 nan 8.210 nan 0.000 0.498 52 V N 7.188 127.304 119.914 0.336 0.000 2.266 52 V HA 0.290 4.410 4.120 0.000 0.000 0.266 52 V C -2.149 174.053 176.094 0.180 0.000 1.036 52 V CA -1.336 61.110 62.300 0.243 0.000 0.828 52 V CB 0.435 32.375 31.823 0.195 0.000 1.081 52 V HN 0.442 nan 8.190 nan 0.000 0.449 53 P HA 0.421 nan 4.420 nan 0.000 0.302 53 P C -0.664 176.572 177.300 -0.108 0.000 1.301 53 P CA -0.337 62.638 63.100 -0.209 0.000 0.745 53 P CB 0.753 32.396 31.700 -0.096 0.000 1.331 54 L N -0.585 120.554 121.223 -0.139 0.000 2.410 54 L HA 0.371 4.711 4.340 0.000 0.000 0.270 54 L C -1.870 174.974 176.870 -0.042 0.000 0.983 54 L CA -1.814 52.986 54.840 -0.068 0.000 0.822 54 L CB 2.032 44.044 42.059 -0.078 0.000 1.285 54 L HN 0.204 nan 8.230 nan 0.000 0.409 55 P HA -0.090 nan 4.420 nan 0.000 0.205 55 P C 0.187 177.482 177.300 -0.008 0.000 1.193 55 P CA 0.785 63.885 63.100 -0.001 0.000 0.929 55 P CB 0.176 31.882 31.700 0.009 0.000 0.772 56 K N 0.633 121.029 120.400 -0.007 0.000 2.455 56 K HA -0.048 4.272 4.320 0.000 0.000 0.269 56 K C 0.399 176.989 176.600 -0.017 0.000 0.972 56 K CA 0.534 56.816 56.287 -0.008 0.000 0.938 56 K CB -0.127 32.370 32.500 -0.004 0.000 0.931 56 K HN 0.162 nan 8.250 nan 0.000 0.507 57 Q N 3.492 123.283 119.800 -0.015 0.000 2.431 57 Q HA 0.238 4.578 4.340 0.000 0.000 0.249 57 Q C -2.056 173.935 176.000 -0.015 0.000 1.025 57 Q CA -1.645 54.146 55.803 -0.020 0.000 0.835 57 Q CB 0.986 29.714 28.738 -0.016 0.000 1.207 57 Q HN 0.316 nan 8.270 nan 0.000 0.490 58 P HA 0.176 nan 4.420 nan 0.000 0.320 58 P C -0.474 176.823 177.300 -0.005 0.000 1.421 58 P CA -0.170 62.928 63.100 -0.003 0.000 0.868 58 P CB 0.400 32.105 31.700 0.009 0.000 2.140 59 S N -2.012 113.689 115.700 0.001 0.000 2.998 59 S HA 0.375 4.845 4.470 0.000 0.000 0.307 59 S C -0.226 174.367 174.600 -0.012 0.000 1.063 59 S CA -0.810 57.387 58.200 -0.005 0.000 0.895 59 S CB 0.011 63.213 63.200 0.003 0.000 1.362 59 S HN 0.200 nan 8.310 nan 0.000 0.657 60 K N 1.174 121.565 120.400 -0.015 0.000 2.250 60 K HA 0.366 4.686 4.320 0.000 0.000 0.277 60 K C 0.665 177.258 176.600 -0.012 0.000 1.091 60 K CA 0.126 56.398 56.287 -0.025 0.000 1.046 60 K CB -0.497 31.984 32.500 -0.031 0.000 0.982 60 K HN 0.610 nan 8.250 nan 0.000 0.429 61 A N 5.087 127.891 122.820 -0.027 0.000 2.536 61 A HA 0.172 4.492 4.320 0.000 0.000 0.219 61 A C 0.104 177.642 177.584 -0.077 0.000 1.926 61 A CA 0.478 52.502 52.037 -0.021 0.000 0.710 61 A CB 0.012 18.992 19.000 -0.033 0.000 1.364 61 A HN 0.512 nan 8.150 nan 0.000 0.522 62 K N -0.546 119.777 120.400 -0.127 0.000 2.240 62 K HA 0.620 4.940 4.320 0.000 0.000 0.237 62 K C -0.627 175.919 176.600 -0.090 0.000 1.027 62 K CA -0.512 55.703 56.287 -0.119 0.000 0.937 62 K CB 0.850 33.297 32.500 -0.089 0.000 1.171 62 K HN 0.294 nan 8.250 nan 0.000 0.479 63 R N -0.496 119.950 120.500 -0.089 0.000 2.832 63 R HA 0.608 4.948 4.340 0.000 0.000 0.271 63 R C -1.075 175.134 176.300 -0.153 0.000 0.996 63 R CA -0.699 55.338 56.100 -0.106 0.000 0.977 63 R CB 1.490 31.727 30.300 -0.106 0.000 1.168 63 R HN 0.333 nan 8.270 nan 0.000 0.482 64 V N 2.527 122.344 119.914 -0.162 0.000 3.007 64 V HA 0.543 4.663 4.120 0.000 0.000 0.311 64 V C -1.085 174.874 176.094 -0.225 0.000 1.120 64 V CA -0.976 61.184 62.300 -0.233 0.000 0.980 64 V CB 2.177 33.950 31.823 -0.083 0.000 1.033 64 V HN 0.606 nan 8.190 nan 0.000 0.429 65 L N 2.666 123.708 121.223 -0.302 0.000 2.385 65 L HA 0.836 5.176 4.340 0.000 0.000 0.273 65 L C -1.323 175.518 176.870 -0.047 0.000 0.990 65 L CA -0.457 54.288 54.840 -0.159 0.000 0.821 65 L CB 1.950 43.908 42.059 -0.169 0.000 1.279 65 L HN 0.519 nan 8.230 nan 0.000 0.412 66 V N 4.778 124.693 119.914 0.002 0.000 2.680 66 V HA 0.469 4.589 4.120 0.000 0.000 0.309 66 V C -0.431 175.694 176.094 0.051 0.000 1.052 66 V CA -0.630 61.697 62.300 0.046 0.000 0.908 66 V CB 1.970 33.820 31.823 0.045 0.000 1.001 66 V HN 0.468 nan 8.190 nan 0.000 0.431 67 V N 6.146 126.101 119.914 0.069 0.000 2.313 67 V HA 0.255 4.375 4.120 0.000 0.000 0.262 67 V C -1.582 174.545 176.094 0.056 0.000 1.011 67 V CA -0.882 61.454 62.300 0.059 0.000 0.858 67 V CB 0.981 32.845 31.823 0.068 0.000 1.104 67 V HN 0.749 nan 8.190 nan 0.000 0.456 68 P HA 0.187 nan 4.420 nan 0.000 0.200 68 P C 0.404 177.726 177.300 0.037 0.000 1.048 68 P CA 1.094 64.221 63.100 0.046 0.000 0.734 68 P CB 0.752 32.481 31.700 0.049 0.000 0.648 69 S N -2.834 112.887 115.700 0.035 0.000 3.047 69 S HA 0.209 4.679 4.470 0.000 0.000 0.308 69 S C 0.971 175.589 174.600 0.029 0.000 1.245 69 S CA 0.173 58.391 58.200 0.029 0.000 1.109 69 S CB 0.091 63.306 63.200 0.025 0.000 1.417 69 S HN 0.238 nan 8.310 nan 0.000 0.555 70 S N -0.446 115.269 115.700 0.026 0.000 2.503 70 S HA 0.268 4.738 4.470 0.000 0.000 0.215 70 S C 0.697 175.316 174.600 0.032 0.000 1.003 70 S CA 0.587 58.802 58.200 0.026 0.000 0.910 70 S CB -0.389 62.823 63.200 0.020 0.000 0.790 70 S HN 0.566 nan 8.310 nan 0.000 0.514 71 E N 0.813 121.033 120.200 0.033 0.000 2.481 71 E HA 0.273 4.623 4.350 0.000 0.000 0.198 71 E C 0.533 177.167 176.600 0.057 0.000 1.027 71 E CA 0.197 56.620 56.400 0.039 0.000 0.900 71 E CB 0.512 30.227 29.700 0.025 0.000 0.993 71 E HN 0.472 nan 8.360 nan 0.000 0.482 72 Q N -0.215 119.621 119.800 0.060 0.000 2.088 72 Q HA 0.167 4.507 4.340 0.000 0.000 0.270 72 Q C 0.463 176.515 176.000 0.087 0.000 0.854 72 Q CA -0.055 55.797 55.803 0.080 0.000 1.104 72 Q CB 0.754 29.524 28.738 0.053 0.000 1.251 72 Q HN 0.147 nan 8.270 nan 0.000 0.436 73 L N 0.538 121.806 121.223 0.074 0.000 2.051 73 L HA 0.035 4.375 4.340 0.000 0.000 0.202 73 L C 1.987 178.884 176.870 0.044 0.000 1.097 73 L CA 1.891 56.762 54.840 0.051 0.000 0.762 73 L CB -0.041 42.037 42.059 0.032 0.000 0.913 73 L HN 0.113 nan 8.230 nan 0.000 0.447 74 E N -0.795 119.418 120.200 0.021 0.000 2.160 74 E HA -0.242 4.108 4.350 0.000 0.000 0.195 74 E C 1.593 178.152 176.600 -0.067 0.000 0.991 74 E CA 1.160 57.533 56.400 -0.044 0.000 0.810 74 E CB -0.223 29.418 29.700 -0.099 0.000 0.742 74 E HN 0.531 nan 8.360 nan 0.000 0.466 75 Y N -0.200 120.102 120.300 0.005 0.000 2.465 75 Y HA 0.143 4.693 4.550 0.000 0.000 0.311 75 Y C 1.040 176.946 175.900 0.010 0.000 1.204 75 Y CA 0.196 58.299 58.100 0.006 0.000 1.272 75 Y CB 0.283 38.747 38.460 0.006 0.000 1.083 75 Y HN -0.068 nan 8.280 nan 0.000 0.508 76 A N -0.705 122.189 122.820 0.124 0.000 2.610 76 A HA 0.391 4.711 4.320 0.000 0.000 0.290 76 A C 0.906 178.517 177.584 0.045 0.000 1.001 76 A CA -0.366 51.725 52.037 0.089 0.000 1.004 76 A CB 0.167 19.214 19.000 0.079 0.000 1.220 76 A HN 0.285 nan 8.150 nan 0.000 0.507 77 K N -0.063 120.351 120.400 0.023 0.000 2.562 77 K HA 0.159 4.479 4.320 0.000 0.000 0.201 77 K C -0.043 176.549 176.600 -0.013 0.000 1.131 77 K CA -0.086 56.199 56.287 -0.003 0.000 1.059 77 K CB 0.752 33.241 32.500 -0.019 0.000 0.913 77 K HN 0.186 nan 8.250 nan 0.000 0.563 78 K N 1.298 121.699 120.400 0.003 0.000 3.233 78 K HA 0.153 4.473 4.320 0.000 0.000 0.283 78 K C 0.346 176.945 176.600 -0.001 0.000 1.209 78 K CA 0.097 56.383 56.287 -0.002 0.000 1.197 78 K CB 0.337 32.854 32.500 0.028 0.000 1.431 78 K HN 0.219 nan 8.250 nan 0.000 0.326 79 A N 0.046 122.859 122.820 -0.013 0.000 2.487 79 A HA -0.033 4.287 4.320 0.000 0.000 0.192 79 A C 0.412 177.980 177.584 -0.028 0.000 1.709 79 A CA 0.093 52.119 52.037 -0.019 0.000 1.105 79 A CB -0.131 18.859 19.000 -0.018 0.000 1.081 79 A HN 0.397 nan 8.150 nan 0.000 0.445 80 S N -0.583 115.101 115.700 -0.028 0.000 3.524 80 S HA -0.162 4.308 4.470 0.000 0.000 0.377 80 S C -0.928 173.649 174.600 -0.038 0.000 0.949 80 S CA 1.046 59.227 58.200 -0.032 0.000 1.264 80 S CB -2.182 60.998 63.200 -0.033 0.000 0.918 80 S HN 0.428 nan 8.310 nan 0.000 0.517 81 P HA 0.168 nan 4.420 nan 0.000 0.199 81 P C 1.500 178.767 177.300 -0.055 0.000 1.169 81 P CA 1.144 64.212 63.100 -0.053 0.000 0.900 81 P CB 0.117 31.781 31.700 -0.059 0.000 0.733 82 K N -2.340 118.026 120.400 -0.057 0.000 2.641 82 K HA 0.397 4.717 4.320 0.000 0.000 0.222 82 K C -0.900 175.677 176.600 -0.039 0.000 1.474 82 K CA 0.276 56.533 56.287 -0.051 0.000 0.873 82 K CB 0.329 32.791 32.500 -0.064 0.000 1.817 82 K HN -0.004 nan 8.250 nan 0.000 0.419 83 V N 1.268 121.159 119.914 -0.038 0.000 3.000 83 V HA 0.626 4.746 4.120 0.000 0.000 0.300 83 V C -1.955 174.128 176.094 -0.018 0.000 1.251 83 V CA -0.699 61.587 62.300 -0.024 0.000 0.972 83 V CB 2.077 33.889 31.823 -0.019 0.000 1.065 83 V HN 0.006 nan 8.190 nan 0.000 0.431 84 V N 6.720 126.629 119.914 -0.009 0.000 2.656 84 V HA 0.664 4.784 4.120 0.000 0.000 0.307 84 V C -0.362 175.736 176.094 0.008 0.000 1.051 84 V CA -0.474 61.828 62.300 0.003 0.000 0.893 84 V CB 1.798 33.626 31.823 0.007 0.000 0.999 84 V HN 0.770 nan 8.190 nan 0.000 0.426 85 I N 1.999 122.579 120.570 0.016 0.000 3.786 85 I HA 0.667 4.837 4.170 0.000 0.000 0.267 85 I C 0.876 177.006 176.117 0.022 0.000 1.209 85 I CA -0.439 60.871 61.300 0.017 0.000 1.157 85 I CB 1.422 39.433 38.000 0.018 0.000 1.399 85 I HN 0.790 nan 8.210 nan 0.000 0.502 86 T N -1.368 113.199 114.554 0.021 0.000 2.675 86 T HA 0.448 4.798 4.350 0.000 0.000 0.241 86 T C 0.909 175.624 174.700 0.025 0.000 0.949 86 T CA -0.375 61.739 62.100 0.023 0.000 1.077 86 T CB 1.965 70.844 68.868 0.020 0.000 1.797 86 T HN 0.620 nan 8.240 nan 0.000 0.551 87 R N 0.009 120.523 120.500 0.022 0.000 2.013 87 R HA 0.182 4.522 4.340 0.000 0.000 0.198 87 R C 2.265 178.576 176.300 0.018 0.000 1.407 87 R CA 0.065 56.178 56.100 0.022 0.000 1.140 87 R CB -0.265 30.048 30.300 0.021 0.000 1.011 87 R HN 0.569 nan 8.270 nan 0.000 0.472 88 E N 1.551 121.761 120.200 0.016 0.000 2.038 88 E HA -0.162 4.188 4.350 0.000 0.000 0.195 88 E C 0.553 177.161 176.600 0.013 0.000 1.000 88 E CA 1.210 57.618 56.400 0.013 0.000 0.803 88 E CB -0.159 29.548 29.700 0.012 0.000 0.750 88 E HN 0.451 nan 8.360 nan 0.000 0.448 89 E N 0.538 120.746 120.200 0.013 0.000 2.773 89 E HA 0.047 4.397 4.350 0.000 0.000 0.302 89 E C -0.472 176.136 176.600 0.013 0.000 1.574 89 E CA -0.080 56.327 56.400 0.011 0.000 1.775 89 E CB -0.304 29.402 29.700 0.010 0.000 1.413 89 E HN -0.105 nan 8.360 nan 0.000 0.471 90 L N 0.743 121.975 121.223 0.014 0.000 2.588 90 L HA 0.130 4.470 4.340 0.000 0.000 0.256 90 L C -0.899 175.980 176.870 0.016 0.000 1.083 90 L CA 0.291 55.141 54.840 0.016 0.000 0.909 90 L CB 0.968 43.040 42.059 0.020 0.000 1.121 90 L HN -0.003 nan 8.230 nan 0.000 0.470 91 Q N 2.599 122.407 119.800 0.014 0.000 2.063 91 Q HA 0.208 4.548 4.340 0.000 0.000 0.258 91 Q C 0.699 176.707 176.000 0.012 0.000 0.855 91 Q CA -0.111 55.700 55.803 0.014 0.000 1.057 91 Q CB 1.114 29.859 28.738 0.012 0.000 1.267 91 Q HN 0.616 nan 8.270 nan 0.000 0.419 92 K N 0.563 120.971 120.400 0.013 0.000 2.323 92 K HA 0.175 4.495 4.320 0.000 0.000 0.197 92 K C 0.739 177.347 176.600 0.013 0.000 1.043 92 K CA 0.320 56.614 56.287 0.011 0.000 0.997 92 K CB 0.530 33.036 32.500 0.010 0.000 0.807 92 K HN 0.187 nan 8.250 nan 0.000 0.497 93 L N 1.402 122.635 121.223 0.017 0.000 2.888 93 L HA 0.183 4.523 4.340 0.000 0.000 0.237 93 L C 0.510 177.391 176.870 0.018 0.000 1.288 93 L CA 0.171 55.023 54.840 0.019 0.000 1.110 93 L CB 0.254 42.328 42.059 0.025 0.000 1.441 93 L HN 0.176 nan 8.230 nan 0.000 0.474 94 Q N -0.876 118.933 119.800 0.015 0.000 2.040 94 Q HA 0.181 4.521 4.340 0.000 0.000 0.240 94 Q C 0.690 176.696 176.000 0.011 0.000 0.844 94 Q CA 0.113 55.924 55.803 0.013 0.000 1.003 94 Q CB 0.957 29.703 28.738 0.014 0.000 1.281 94 Q HN 0.403 nan 8.270 nan 0.000 0.402 95 G N -0.536 108.270 108.800 0.010 0.000 2.735 95 G HA2 0.068 4.028 3.960 0.000 0.000 0.204 95 G HA3 0.068 4.028 3.960 0.000 0.000 0.204 95 G C 0.543 175.447 174.900 0.007 0.000 1.218 95 G CA 0.164 45.269 45.100 0.008 0.000 0.612 95 G HN 0.189 nan 8.290 nan 0.000 0.913 96 Q N -0.214 119.590 119.800 0.008 0.000 2.591 96 Q HA 0.376 4.716 4.340 0.000 0.000 0.204 96 Q C 0.904 176.908 176.000 0.007 0.000 1.148 96 Q CA 0.149 55.956 55.803 0.007 0.000 0.981 96 Q CB 0.316 29.058 28.738 0.007 0.000 3.255 96 Q HN 0.003 nan 8.270 nan 0.000 0.512 97 K N -0.492 119.912 120.400 0.007 0.000 2.722 97 K HA 0.138 4.458 4.320 0.000 0.000 0.239 97 K C 1.782 178.386 176.600 0.008 0.000 1.658 97 K CA -0.052 56.239 56.287 0.007 0.000 0.908 97 K CB -0.694 31.809 32.500 0.006 0.000 2.016 97 K HN 0.074 nan 8.250 nan 0.000 0.370 98 R N 2.080 122.584 120.500 0.007 0.000 2.073 98 R HA 0.029 4.369 4.340 0.000 0.000 0.229 98 R C -1.138 175.166 176.300 0.008 0.000 1.120 98 R CA 1.375 57.479 56.100 0.007 0.000 0.967 98 R CB -1.510 28.793 30.300 0.005 0.000 0.862 98 R HN 0.107 nan 8.270 nan 0.000 0.436 99 P HA -0.119 nan 4.420 nan 0.000 0.222 99 P C 0.718 178.024 177.300 0.010 0.000 1.142 99 P CA 0.894 63.998 63.100 0.007 0.000 0.788 99 P CB 0.046 31.750 31.700 0.006 0.000 0.767 100 V N -0.331 119.590 119.914 0.012 0.000 2.626 100 V HA -0.176 3.944 4.120 0.000 0.000 0.252 100 V C 1.204 177.309 176.094 0.019 0.000 1.067 100 V CA 1.479 63.789 62.300 0.016 0.000 1.081 100 V CB -1.084 30.749 31.823 0.017 0.000 0.686 100 V HN 0.238 nan 8.190 nan 0.000 0.468 101 K N 0.878 121.288 120.400 0.016 0.000 3.006 101 K HA 0.234 4.554 4.320 0.000 0.000 0.262 101 K C 0.535 177.143 176.600 0.014 0.000 1.289 101 K CA 0.074 56.371 56.287 0.017 0.000 1.245 101 K CB -0.047 32.461 32.500 0.014 0.000 1.614 101 K HN 0.394 nan 8.250 nan 0.000 0.322 102 K N 0.370 120.779 120.400 0.014 0.000 2.585 102 K HA 0.191 4.511 4.320 0.000 0.000 0.210 102 K C 0.170 176.774 176.600 0.006 0.000 1.294 102 K CA 0.005 56.296 56.287 0.008 0.000 1.025 102 K CB 0.864 33.367 32.500 0.004 0.000 1.076 102 K HN 0.112 nan 8.250 nan 0.000 0.613 103 L N 0.421 121.654 121.223 0.017 0.000 3.186 103 L HA 0.426 4.766 4.340 0.000 0.000 0.292 103 L C 0.416 177.315 176.870 0.049 0.000 1.303 103 L CA -0.111 54.739 54.840 0.017 0.000 0.940 103 L CB 1.205 43.276 42.059 0.021 0.000 1.358 103 L HN 0.109 nan 8.230 nan 0.000 0.581 104 A N -0.823 122.030 122.820 0.056 0.000 2.233 104 A HA 0.107 4.427 4.320 0.000 0.000 0.163 104 A C 1.829 179.466 177.584 0.088 0.000 1.845 104 A CA -0.173 51.935 52.037 0.119 0.000 1.390 104 A CB 0.136 19.204 19.000 0.113 0.000 1.601 104 A HN 0.270 nan 8.150 nan 0.000 0.398 105 R N 0.864 121.389 120.500 0.041 0.000 2.075 105 R HA -0.041 4.299 4.340 0.000 0.000 0.226 105 R C 1.243 177.549 176.300 0.009 0.000 1.114 105 R CA 1.675 57.790 56.100 0.025 0.000 0.972 105 R CB -0.072 30.236 30.300 0.014 0.000 0.869 105 R HN 0.650 nan 8.270 nan 0.000 0.437 106 Q N 0.359 120.155 119.800 -0.007 0.000 2.465 106 Q HA 0.220 4.560 4.340 0.000 0.000 0.361 106 Q C -1.170 174.794 176.000 -0.059 0.000 0.957 106 Q CA -0.342 55.445 55.803 -0.026 0.000 1.065 106 Q CB 0.517 29.240 28.738 -0.024 0.000 1.274 106 Q HN 0.062 nan 8.270 nan 0.000 0.421 107 N N 1.425 120.083 118.700 -0.071 0.000 2.609 107 N HA 0.053 4.793 4.740 0.000 0.000 0.268 107 N C -0.448 174.981 175.510 -0.136 0.000 1.106 107 N CA -0.133 52.813 53.050 -0.175 0.000 0.823 107 N CB 2.033 40.316 38.487 -0.340 0.000 1.263 107 N HN 0.287 nan 8.380 nan 0.000 0.533 108 E N 1.783 121.931 120.200 -0.086 0.000 1.987 108 E HA -0.038 4.312 4.350 0.000 0.000 0.200 108 E C -0.306 176.290 176.600 -0.007 0.000 0.990 108 E CA 1.350 57.727 56.400 -0.039 0.000 0.859 108 E CB 0.076 29.766 29.700 -0.016 0.000 0.805 108 E HN 0.396 nan 8.360 nan 0.000 0.499 109 W N -0.493 120.707 121.300 -0.166 0.000 2.150 109 W HA 0.302 4.962 4.660 0.000 0.000 0.341 109 W C -0.390 176.085 176.519 -0.073 0.000 1.276 109 W CA -0.042 57.234 57.345 -0.115 0.000 1.238 109 W CB 0.155 29.459 29.460 -0.259 0.000 1.128 109 W HN 0.049 nan 8.180 nan 0.000 0.581 110 F N 1.661 121.702 119.950 0.152 0.000 2.522 110 F HA 0.480 5.007 4.527 0.000 0.000 0.324 110 F C 0.338 176.362 175.800 0.374 0.000 1.077 110 F CA -0.957 57.148 58.000 0.175 0.000 0.944 110 F CB 1.213 40.240 39.000 0.046 0.000 1.175 110 F HN -0.002 nan 8.300 nan 0.000 0.468 111 L N 3.293 124.738 121.223 0.371 0.000 3.431 111 L HA 0.378 4.718 4.340 0.000 0.000 0.316 111 L C -0.526 176.470 176.870 0.211 0.000 1.305 111 L CA 0.019 55.027 54.840 0.280 0.000 0.995 111 L CB 0.106 42.273 42.059 0.180 0.000 1.411 111 L HN 0.437 nan 8.230 nan 0.000 0.610 112 I N 0.644 121.365 120.570 0.252 0.000 2.752 112 I HA -0.125 4.045 4.170 0.000 0.000 0.289 112 I C 0.534 176.734 176.117 0.138 0.000 1.197 112 I CA 0.096 61.508 61.300 0.188 0.000 1.432 112 I CB 0.018 38.145 38.000 0.212 0.000 1.359 112 I HN 0.290 nan 8.210 nan 0.000 0.571 113 N N 4.545 123.305 118.700 0.099 0.000 2.416 113 N HA -0.067 4.673 4.740 0.000 0.000 0.246 113 N C 0.763 176.309 175.510 0.059 0.000 1.260 113 N CA -0.010 53.080 53.050 0.066 0.000 0.897 113 N CB 0.299 38.816 38.487 0.050 0.000 1.110 113 N HN 0.573 nan 8.380 nan 0.000 0.439 114 Q N 0.580 120.402 119.800 0.036 0.000 2.561 114 Q HA -0.165 4.175 4.340 0.000 0.000 0.217 114 Q C -0.315 175.702 176.000 0.029 0.000 0.980 114 Q CA 0.916 56.737 55.803 0.030 0.000 0.927 114 Q CB 0.042 28.785 28.738 0.008 0.000 0.980 114 Q HN 0.682 nan 8.270 nan 0.000 0.525 115 E N -0.749 119.469 120.200 0.031 0.000 2.542 115 E HA 0.287 4.637 4.350 0.000 0.000 0.224 115 E C -0.669 175.952 176.600 0.035 0.000 1.110 115 E CA -0.344 56.072 56.400 0.027 0.000 1.350 115 E CB 0.832 30.544 29.700 0.021 0.000 1.302 115 E HN -0.059 nan 8.360 nan 0.000 0.435 119 L N 0.438 121.681 121.223 0.032 0.000 2.447 119 L HA 0.289 4.629 4.340 0.000 0.000 0.225 119 L C 1.661 178.558 176.870 0.045 0.000 1.148 119 L CA 2.613 57.474 54.840 0.035 0.000 0.808 119 L CB -0.047 42.033 42.059 0.035 0.000 0.928 119 L HN 0.871 nan 8.230 nan 0.000 0.448 120 A N -3.145 119.707 122.820 0.053 0.000 2.710 120 A HA 0.463 4.783 4.320 0.000 0.000 0.212 120 A C 1.709 179.331 177.584 0.063 0.000 1.358 120 A CA 0.310 52.390 52.037 0.073 0.000 1.048 120 A CB -0.730 18.334 19.000 0.105 0.000 1.345 120 A HN 0.333 nan 8.150 nan 0.000 0.583 121 G N 0.649 109.472 108.800 0.040 0.000 2.733 121 G HA2 -0.089 3.871 3.960 0.000 0.000 0.213 121 G HA3 -0.089 3.871 3.960 0.000 0.000 0.213 121 G C 1.208 176.110 174.900 0.003 0.000 1.351 121 G CA 0.599 45.708 45.100 0.014 0.000 0.853 121 G HN 0.377 nan 8.290 nan 0.000 0.590 122 R N 0.035 120.539 120.500 0.006 0.000 2.357 122 R HA 0.135 4.475 4.340 0.000 0.000 0.202 122 R C 2.068 178.373 176.300 0.009 0.000 1.047 122 R CA 0.256 56.358 56.100 0.003 0.000 1.034 122 R CB -0.198 30.104 30.300 0.004 0.000 0.875 122 R HN 0.445 nan 8.270 nan 0.000 0.473 123 I N -0.861 119.720 120.570 0.018 0.000 3.172 123 I HA -0.038 4.132 4.170 0.000 0.000 0.278 123 I C 1.109 177.247 176.117 0.034 0.000 1.174 123 I CA 0.767 62.082 61.300 0.025 0.000 1.445 123 I CB 0.460 38.478 38.000 0.031 0.000 1.175 123 I HN 0.039 nan 8.210 nan 0.000 0.447 124 L N -0.053 121.198 121.223 0.046 0.000 3.524 124 L HA 0.410 4.750 4.340 0.000 0.000 0.337 124 L C 0.550 177.456 176.870 0.060 0.000 1.330 124 L CA -0.227 54.658 54.840 0.076 0.000 0.966 124 L CB 0.879 43.011 42.059 0.121 0.000 1.395 124 L HN 0.142 nan 8.230 nan 0.000 0.616 125 G N 0.287 109.063 108.800 -0.039 0.000 2.890 125 G HA2 0.227 4.187 3.960 0.000 0.000 0.199 125 G HA3 0.227 4.187 3.960 0.000 0.000 0.199 125 G C -1.819 172.995 174.900 -0.143 0.000 1.729 125 G CA 0.158 45.136 45.100 -0.202 0.000 0.767 125 G HN -0.043 nan 8.290 nan 0.000 0.804 126 P HA -0.030 nan 4.420 nan 0.000 0.227 126 P C 1.362 178.652 177.300 -0.017 0.000 1.145 126 P CA 1.685 64.773 63.100 -0.021 0.000 0.769 126 P CB 0.039 31.735 31.700 -0.007 0.000 0.769 127 A N -0.173 122.634 122.820 -0.022 0.000 2.067 127 A HA 0.032 4.352 4.320 0.000 0.000 0.217 127 A C 1.535 179.114 177.584 -0.008 0.000 1.156 127 A CA 0.161 52.193 52.037 -0.010 0.000 0.683 127 A CB -0.946 18.052 19.000 -0.003 0.000 0.808 127 A HN 0.173 nan 8.150 nan 0.000 0.455 128 L N 1.147 122.361 121.223 -0.015 0.000 2.505 128 L HA 0.146 4.486 4.340 0.000 0.000 0.279 128 L C 1.803 178.669 176.870 -0.007 0.000 1.211 128 L CA -0.284 54.551 54.840 -0.009 0.000 1.059 128 L CB -0.267 41.784 42.059 -0.014 0.000 1.340 128 L HN 0.375 nan 8.230 nan 0.000 0.447 129 G N 3.615 112.413 108.800 -0.002 0.000 2.511 129 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 129 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 129 G C -0.124 174.776 174.900 -0.001 0.000 1.218 129 G CA 0.713 45.813 45.100 -0.000 0.000 0.788 129 G HN 0.538 nan 8.290 nan 0.000 0.560 130 P HA -0.116 nan 4.420 nan 0.000 0.213 130 P C 1.562 178.858 177.300 -0.007 0.000 1.170 130 P CA 1.207 64.305 63.100 -0.004 0.000 0.898 130 P CB -0.226 31.472 31.700 -0.003 0.000 0.787 131 R N -0.764 119.731 120.500 -0.009 0.000 2.152 131 R HA 0.090 4.430 4.340 0.000 0.000 0.232 131 R C 1.394 177.673 176.300 -0.035 0.000 1.117 131 R CA 0.849 56.937 56.100 -0.019 0.000 0.981 131 R CB -1.086 29.207 30.300 -0.012 0.000 0.870 131 R HN 0.285 nan 8.270 nan 0.000 0.451 132 G N 2.094 110.881 108.800 -0.022 0.000 2.370 132 G HA2 -0.301 3.659 3.960 0.000 0.000 0.295 132 G HA3 -0.301 3.659 3.960 0.000 0.000 0.295 132 G C -0.617 174.242 174.900 -0.069 0.000 1.045 132 G CA 0.199 45.301 45.100 0.002 0.000 1.199 132 G HN 0.274 nan 8.290 nan 0.000 0.513 133 K N -0.612 119.697 120.400 -0.151 0.000 2.238 133 K HA 0.905 5.225 4.320 0.000 0.000 0.239 133 K C -0.013 176.314 176.600 -0.456 0.000 0.987 133 K CA -0.757 55.240 56.287 -0.484 0.000 0.857 133 K CB 1.627 33.899 32.500 -0.380 0.000 1.154 133 K HN 0.580 nan 8.250 nan 0.000 0.439 134 F N -1.772 117.842 119.950 -0.561 0.000 2.807 134 F HA 0.466 4.993 4.527 0.000 0.000 0.316 134 F C -3.071 172.445 175.800 -0.474 0.000 1.162 134 F CA -2.386 55.344 58.000 -0.450 0.000 0.910 134 F CB 0.364 39.221 39.000 -0.240 0.000 1.314 134 F HN 0.276 nan 8.300 nan 0.000 0.454 135 P HA 0.390 nan 4.420 nan 0.000 0.294 135 P C -1.132 176.316 177.300 0.246 0.000 1.294 135 P CA -0.194 62.955 63.100 0.082 0.000 0.827 135 P CB 1.922 33.659 31.700 0.062 0.000 0.992 136 T N 0.037 114.770 114.554 0.298 0.000 2.908 136 T HA 0.625 4.975 4.350 0.000 0.000 0.290 136 T C -2.195 172.658 174.700 0.255 0.000 1.034 136 T CA -2.058 60.236 62.100 0.324 0.000 1.010 136 T CB 1.227 70.385 68.868 0.484 0.000 1.068 136 T HN 0.242 nan 8.240 nan 0.000 0.481 137 P HA 0.446 nan 4.420 nan 0.000 0.296 137 P C -0.710 176.615 177.300 0.042 0.000 1.295 137 P CA -0.584 62.572 63.100 0.093 0.000 0.754 137 P CB 0.588 32.319 31.700 0.051 0.000 1.311 138 L N -2.794 118.357 121.223 -0.119 0.000 2.341 138 L HA 0.514 4.854 4.340 0.000 0.000 0.254 138 L C -2.365 174.227 176.870 -0.464 0.000 1.040 138 L CA -2.347 52.227 54.840 -0.442 0.000 0.837 138 L CB 1.213 43.094 42.059 -0.298 0.000 1.425 138 L HN 0.184 nan 8.230 nan 0.000 0.414 139 P HA 0.111 nan 4.420 nan 0.000 0.272 139 P C -1.091 176.069 177.300 -0.233 0.000 1.254 139 P CA -0.460 62.407 63.100 -0.388 0.000 0.795 139 P CB 0.327 31.782 31.700 -0.407 0.000 1.022 140 N N 0.725 119.337 118.700 -0.147 0.000 2.868 140 N HA 0.166 4.906 4.740 0.000 0.000 0.252 140 N C -0.500 174.957 175.510 -0.088 0.000 1.130 140 N CA 0.099 53.089 53.050 -0.101 0.000 1.026 140 N CB -0.172 38.274 38.487 -0.069 0.000 1.335 140 N HN 0.445 nan 8.380 nan 0.000 0.516 141 T N -3.661 110.835 114.554 -0.097 0.000 2.916 141 T HA 0.516 4.866 4.350 0.000 0.000 0.305 141 T C 0.721 175.376 174.700 -0.075 0.000 1.119 141 T CA -0.943 61.109 62.100 -0.080 0.000 1.008 141 T CB 1.840 70.658 68.868 -0.084 0.000 1.129 141 T HN 0.108 nan 8.240 nan 0.000 0.480 142 A N 1.186 123.967 122.820 -0.065 0.000 2.255 142 A HA 0.248 4.568 4.320 0.000 0.000 0.206 142 A C 0.232 177.768 177.584 -0.079 0.000 1.193 142 A CA 0.292 52.292 52.037 -0.063 0.000 0.794 142 A CB -0.529 18.438 19.000 -0.054 0.000 0.794 142 A HN 0.814 nan 8.150 nan 0.000 0.481 143 D N -0.010 120.336 120.400 -0.089 0.000 2.649 143 D HA 0.452 5.092 4.640 0.000 0.000 0.249 143 D C -1.022 175.227 176.300 -0.086 0.000 1.112 143 D CA -0.194 53.737 54.000 -0.114 0.000 0.850 143 D CB 1.717 42.435 40.800 -0.137 0.000 1.399 143 D HN -0.042 nan 8.370 nan 0.000 0.503 144 I N 1.628 122.157 120.570 -0.069 0.000 2.466 144 I HA 0.238 4.408 4.170 0.000 0.000 0.279 144 I C 0.405 176.543 176.117 0.035 0.000 1.033 144 I CA -0.286 61.007 61.300 -0.012 0.000 1.123 144 I CB 0.845 38.847 38.000 0.003 0.000 1.237 144 I HN 0.288 nan 8.210 nan 0.000 0.460 145 S N 3.247 118.983 115.700 0.061 0.000 4.696 145 S HA -0.039 4.431 4.470 0.000 0.000 0.185 145 S C 1.354 176.014 174.600 0.101 0.000 1.139 145 S CA -0.174 58.091 58.200 0.108 0.000 1.227 145 S CB 0.386 63.674 63.200 0.147 0.000 1.682 145 S HN 0.574 nan 8.310 nan 0.000 0.551 146 E N 1.399 121.652 120.200 0.088 0.000 2.204 146 E HA -0.087 4.263 4.350 0.000 0.000 0.195 146 E C 1.480 178.143 176.600 0.104 0.000 0.990 146 E CA 1.244 57.693 56.400 0.082 0.000 0.821 146 E CB -0.385 29.356 29.700 0.068 0.000 0.750 146 E HN 0.553 nan 8.360 nan 0.000 0.477 147 Y N 0.445 120.725 120.300 -0.032 0.000 2.333 147 Y HA -0.103 4.447 4.550 0.000 0.000 0.290 147 Y C 1.719 177.591 175.900 -0.048 0.000 1.144 147 Y CA 1.330 59.383 58.100 -0.078 0.000 1.228 147 Y CB -0.119 38.248 38.460 -0.155 0.000 0.985 147 Y HN 0.101 nan 8.280 nan 0.000 0.542 148 I N -0.269 120.310 120.570 0.015 0.000 2.226 148 I HA -0.342 3.828 4.170 0.000 0.000 0.245 148 I C 2.050 178.153 176.117 -0.024 0.000 1.100 148 I CA 1.360 62.657 61.300 -0.006 0.000 1.374 148 I CB -0.440 37.583 38.000 0.038 0.000 1.057 148 I HN 0.218 nan 8.210 nan 0.000 0.413 149 N N 0.881 119.571 118.700 -0.017 0.000 2.171 149 N HA -0.138 4.602 4.740 0.000 0.000 0.184 149 N C 1.560 177.031 175.510 -0.065 0.000 1.021 149 N CA 0.865 53.896 53.050 -0.032 0.000 0.854 149 N CB -0.235 38.246 38.487 -0.010 0.000 0.994 149 N HN 0.268 nan 8.380 nan 0.000 0.426 150 R N -0.292 120.172 120.500 -0.060 0.000 3.907 150 R HA 0.035 4.375 4.340 0.000 0.000 0.241 150 R C -0.154 176.101 176.300 -0.076 0.000 1.784 150 R CA 0.069 56.128 56.100 -0.069 0.000 1.509 150 R CB -0.253 30.048 30.300 0.001 0.000 1.275 150 R HN 0.073 nan 8.270 nan 0.000 0.642 151 F N -1.868 117.812 119.950 -0.451 0.000 2.801 151 F HA 0.194 4.721 4.527 0.000 0.000 0.381 151 F C 1.192 176.612 175.800 -0.633 0.000 0.861 151 F CA -0.066 57.575 58.000 -0.598 0.000 1.039 151 F CB 0.424 39.129 39.000 -0.493 0.000 1.041 151 F HN -0.099 nan 8.300 nan 0.000 0.596 152 K N 0.849 121.082 120.400 -0.279 0.000 2.021 152 K HA -0.042 4.278 4.320 0.000 0.000 0.205 152 K C 1.796 178.166 176.600 -0.384 0.000 1.047 152 K CA 1.526 57.648 56.287 -0.273 0.000 0.943 152 K CB -0.207 32.215 32.500 -0.129 0.000 0.725 152 K HN 0.222 nan 8.250 nan 0.000 0.439 153 R N 1.279 121.600 120.500 -0.298 0.000 2.341 153 R HA 0.058 4.398 4.340 0.000 0.000 0.213 153 R C 0.678 176.773 176.300 -0.342 0.000 1.082 153 R CA 0.367 56.326 56.100 -0.236 0.000 1.017 153 R CB -0.355 29.860 30.300 -0.142 0.000 0.860 153 R HN -0.101 nan 8.270 nan 0.000 0.473 154 S N 0.725 116.016 115.700 -0.682 0.000 2.641 154 S HA 0.248 4.718 4.470 0.000 0.000 0.251 154 S C 0.202 174.442 174.600 -0.600 0.000 1.332 154 S CA -0.091 57.573 58.200 -0.894 0.000 0.968 154 S CB 1.262 63.292 63.200 -1.950 0.000 0.987 154 S HN 0.285 nan 8.310 nan 0.000 0.587 155 V N -0.069 119.749 119.914 -0.159 0.000 2.612 155 V HA 0.734 4.854 4.120 0.000 0.000 0.301 155 V C -1.029 175.458 176.094 0.654 0.000 1.059 155 V CA -0.890 61.612 62.300 0.336 0.000 0.886 155 V CB 1.157 33.157 31.823 0.296 0.000 1.007 155 V HN 0.582 nan 8.190 nan 0.000 0.426 156 L N 4.842 126.420 121.223 0.591 0.000 2.330 156 L HA 0.857 5.197 4.340 0.000 0.000 0.271 156 L C -0.307 176.589 176.870 0.043 0.000 1.013 156 L CA -0.377 54.514 54.840 0.084 0.000 0.816 156 L CB 2.299 43.936 42.059 -0.703 0.000 1.287 156 L HN 0.614 nan 8.230 nan 0.000 0.435 157 V N 5.193 125.122 119.914 0.024 0.000 2.250 157 V HA 0.299 4.419 4.120 0.000 0.000 0.268 157 V C -0.242 175.861 176.094 0.015 0.000 1.043 157 V CA -1.036 61.290 62.300 0.043 0.000 0.814 157 V CB 0.498 32.367 31.823 0.076 0.000 1.072 157 V HN 0.741 nan 8.190 nan 0.000 0.451 158 K N 1.836 122.227 120.400 -0.015 0.000 2.485 158 K HA 0.129 4.449 4.320 0.000 0.000 0.277 158 K C 0.288 176.903 176.600 0.025 0.000 0.990 158 K CA 0.011 56.299 56.287 0.001 0.000 0.994 158 K CB 0.271 32.752 32.500 -0.032 0.000 0.906 158 K HN 0.613 nan 8.250 nan 0.000 0.488 159 T N -0.715 113.867 114.554 0.046 0.000 2.882 159 T HA 0.421 4.771 4.350 0.000 0.000 0.287 159 T C 0.271 174.984 174.700 0.021 0.000 0.992 159 T CA -0.543 61.576 62.100 0.032 0.000 1.076 159 T CB 2.123 71.007 68.868 0.026 0.000 0.961 159 T HN 0.852 nan 8.240 nan 0.000 0.490 160 K N 0.917 121.324 120.400 0.011 0.000 2.475 160 K HA 0.152 4.472 4.320 0.000 0.000 0.304 160 K C -1.297 175.304 176.600 0.001 0.000 2.145 160 K CA 0.279 56.568 56.287 0.004 0.000 1.121 160 K CB 0.304 32.802 32.500 -0.004 0.000 3.238 160 K HN 0.713 nan 8.250 nan 0.000 0.873 161 D N 1.333 121.726 120.400 -0.010 0.000 3.888 161 D HA 0.124 4.764 4.640 0.000 0.000 0.271 161 D C -1.334 174.944 176.300 -0.036 0.000 1.399 161 D CA -0.275 53.718 54.000 -0.012 0.000 0.775 161 D CB -0.104 40.693 40.800 -0.006 0.000 1.356 161 D HN 0.290 nan 8.370 nan 0.000 0.753 162 Q N 1.209 120.969 119.800 -0.067 0.000 2.321 162 Q HA 0.417 4.757 4.340 0.000 0.000 0.270 162 Q C -2.492 173.364 176.000 -0.240 0.000 1.032 162 Q CA -1.862 53.871 55.803 -0.118 0.000 0.784 162 Q CB 3.055 31.731 28.738 -0.104 0.000 1.264 162 Q HN 0.037 nan 8.270 nan 0.000 0.448 163 P HA -0.060 nan 4.420 nan 0.000 0.241 163 P C -1.247 175.532 177.300 -0.869 0.000 1.760 163 P CA 0.324 63.066 63.100 -0.597 0.000 1.081 163 P CB -0.071 31.488 31.700 -0.234 0.000 1.975 164 Q N 0.149 119.364 119.800 -0.975 0.000 2.518 164 Q HA 0.159 4.499 4.340 0.000 0.000 0.254 164 Q C -1.444 174.364 176.000 -0.320 0.000 0.962 164 Q CA -0.850 54.596 55.803 -0.594 0.000 0.982 164 Q CB 0.473 29.043 28.738 -0.279 0.000 1.516 164 Q HN -0.115 nan 8.270 nan 0.000 0.426 165 V N 2.800 122.661 119.914 -0.089 0.000 2.157 165 V HA 0.017 4.137 4.120 0.000 0.000 0.241 165 V C 0.321 176.446 176.094 0.051 0.000 1.349 165 V CA 0.253 62.599 62.300 0.076 0.000 1.319 165 V CB -0.582 31.359 31.823 0.197 0.000 1.421 165 V HN 0.594 nan 8.190 nan 0.000 0.501 166 Q N 2.467 122.281 119.800 0.024 0.000 2.286 166 Q HA 0.247 4.587 4.340 0.000 0.000 0.265 166 Q C -0.448 175.609 176.000 0.094 0.000 1.080 166 Q CA -0.020 55.814 55.803 0.051 0.000 0.906 166 Q CB 1.125 29.888 28.738 0.042 0.000 1.227 166 Q HN 0.569 nan 8.270 nan 0.000 0.409 167 V N 4.826 124.800 119.914 0.099 0.000 2.315 167 V HA 0.174 4.294 4.120 0.000 0.000 0.265 167 V C -0.276 175.900 176.094 0.136 0.000 1.019 167 V CA -0.680 61.694 62.300 0.123 0.000 0.824 167 V CB -0.395 31.484 31.823 0.093 0.000 1.072 167 V HN 0.644 nan 8.190 nan 0.000 0.448 168 F N 2.765 122.748 119.950 0.056 0.000 2.589 168 F HA 0.206 4.733 4.527 0.000 0.000 0.352 168 F C 1.028 176.857 175.800 0.048 0.000 1.168 168 F CA 0.879 58.911 58.000 0.052 0.000 1.353 168 F CB 0.935 39.976 39.000 0.068 0.000 1.116 168 F HN 0.392 nan 8.300 nan 0.000 0.608 169 I N 1.248 121.835 120.570 0.029 0.000 5.157 169 I HA 0.378 4.548 4.170 0.000 0.000 0.350 169 I C 0.364 176.527 176.117 0.076 0.000 1.233 169 I CA 1.093 62.437 61.300 0.074 0.000 1.476 169 I CB 0.415 38.408 38.000 -0.012 0.000 1.619 169 I HN 0.751 nan 8.210 nan 0.000 0.557 170 G N -0.033 108.758 108.800 -0.014 0.000 2.341 170 G HA2 0.271 4.231 3.960 0.000 0.000 0.059 170 G HA3 0.271 4.231 3.960 0.000 0.000 0.059 170 G C -0.126 174.754 174.900 -0.033 0.000 0.897 170 G CA 0.587 45.730 45.100 0.072 0.000 1.142 170 G HN 0.438 nan 8.290 nan 0.000 0.433 171 T N -2.128 112.405 114.554 -0.035 0.000 2.570 171 T HA 0.683 5.033 4.350 0.000 0.000 0.239 171 T C -1.221 173.451 174.700 -0.048 0.000 0.829 171 T CA 0.639 62.717 62.100 -0.036 0.000 1.264 171 T CB 1.762 70.650 68.868 0.033 0.000 1.546 171 T HN 1.557 nan 8.240 nan 0.000 0.465 172 E N 0.669 120.856 120.200 -0.021 0.000 2.762 172 E HA 0.518 4.868 4.350 0.000 0.000 0.384 172 E C -1.961 174.633 176.600 -0.011 0.000 1.086 172 E CA -0.789 55.595 56.400 -0.026 0.000 0.769 172 E CB -0.232 29.442 29.700 -0.044 0.000 1.560 172 E HN 0.845 nan 8.360 nan 0.000 0.384 176 P HA -0.212 nan 4.420 nan 0.000 0.219 176 P C 0.268 177.558 177.300 -0.017 0.000 1.144 176 P CA 1.176 64.264 63.100 -0.020 0.000 0.806 176 P CB 0.308 31.992 31.700 -0.027 0.000 0.771 177 E N -1.000 119.192 120.200 -0.014 0.000 2.526 177 E HA -0.085 4.265 4.350 0.000 0.000 0.198 177 E C 0.882 177.478 176.600 -0.008 0.000 1.091 177 E CA 0.421 56.815 56.400 -0.011 0.000 0.880 177 E CB -1.087 28.606 29.700 -0.011 0.000 0.873 177 E HN 0.284 nan 8.360 nan 0.000 0.527 178 D N -0.082 120.314 120.400 -0.007 0.000 2.338 178 D HA -0.034 4.606 4.640 0.000 0.000 0.239 178 D C 0.397 176.696 176.300 -0.002 0.000 1.095 178 D CA 0.281 54.278 54.000 -0.004 0.000 0.888 178 D CB 0.160 40.958 40.800 -0.004 0.000 0.899 178 D HN 0.304 nan 8.370 nan 0.000 0.525 179 L N 0.274 121.496 121.223 -0.003 0.000 2.715 179 L HA 0.181 4.521 4.340 0.000 0.000 0.238 179 L C 2.066 178.937 176.870 0.003 0.000 1.212 179 L CA -0.317 54.523 54.840 0.001 0.000 1.017 179 L CB -0.166 41.892 42.059 -0.002 0.000 1.269 179 L HN -0.092 nan 8.230 nan 0.000 0.452 180 A N 0.337 123.159 122.820 0.003 0.000 2.019 180 A HA -0.173 4.147 4.320 0.000 0.000 0.219 180 A C 2.002 179.591 177.584 0.007 0.000 1.164 180 A CA 1.914 53.954 52.037 0.004 0.000 0.644 180 A CB -0.006 18.996 19.000 0.003 0.000 0.805 180 A HN 0.591 nan 8.150 nan 0.000 0.449 181 E N -3.170 117.036 120.200 0.009 0.000 2.318 181 E HA -0.050 4.300 4.350 0.000 0.000 0.180 181 E C 1.157 177.767 176.600 0.016 0.000 0.931 181 E CA 0.320 56.728 56.400 0.013 0.000 1.396 181 E CB -0.298 29.410 29.700 0.013 0.000 2.229 181 E HN 0.396 nan 8.360 nan 0.000 0.855 182 N N 1.297 120.005 118.700 0.014 0.000 2.106 182 N HA -0.080 4.660 4.740 0.000 0.000 0.188 182 N C 1.682 177.204 175.510 0.021 0.000 1.029 182 N CA 1.723 54.783 53.050 0.016 0.000 0.848 182 N CB 0.004 38.496 38.487 0.010 0.000 1.007 182 N HN 0.235 nan 8.380 nan 0.000 0.423 183 A N 0.986 123.817 122.820 0.018 0.000 2.015 183 A HA -0.027 4.293 4.320 0.000 0.000 0.219 183 A C 1.911 179.511 177.584 0.028 0.000 1.163 183 A CA 0.723 52.774 52.037 0.022 0.000 0.646 183 A CB -0.333 18.676 19.000 0.014 0.000 0.806 183 A HN 0.337 nan 8.150 nan 0.000 0.448 184 I N -0.812 119.772 120.570 0.024 0.000 3.251 184 I HA 0.008 4.178 4.170 0.000 0.000 0.277 184 I C 1.817 177.953 176.117 0.032 0.000 1.268 184 I CA 0.975 62.291 61.300 0.026 0.000 1.449 184 I CB -1.341 36.671 38.000 0.021 0.000 1.083 184 I HN 0.309 nan 8.210 nan 0.000 0.464 185 A N 0.110 122.951 122.820 0.035 0.000 2.708 185 A HA 0.497 4.817 4.320 0.000 0.000 0.293 185 A C 1.311 178.927 177.584 0.052 0.000 1.303 185 A CA 0.001 52.063 52.037 0.041 0.000 0.949 185 A CB -0.070 18.952 19.000 0.037 0.000 1.121 185 A HN 0.112 nan 8.150 nan 0.000 0.542 186 V N -1.538 118.410 119.914 0.056 0.000 4.491 186 V HA 0.124 4.244 4.120 0.000 0.000 0.164 186 V C 1.992 178.129 176.094 0.073 0.000 1.146 186 V CA 0.385 62.728 62.300 0.071 0.000 1.322 186 V CB -0.800 31.066 31.823 0.073 0.000 1.741 186 V HN 0.428 nan 8.190 nan 0.000 0.542 187 L N 0.555 121.817 121.223 0.065 0.000 2.022 187 L HA -0.004 4.336 4.340 0.000 0.000 0.204 187 L C 2.198 179.100 176.870 0.052 0.000 1.076 187 L CA 2.001 56.879 54.840 0.063 0.000 0.749 187 L CB -0.714 41.382 42.059 0.061 0.000 0.903 187 L HN 0.417 nan 8.230 nan 0.000 0.439 188 N N 0.168 118.894 118.700 0.044 0.000 2.205 188 N HA -0.190 4.550 4.740 0.000 0.000 0.186 188 N C 1.874 177.406 175.510 0.037 0.000 1.015 188 N CA 0.915 53.986 53.050 0.036 0.000 0.862 188 N CB -0.153 38.352 38.487 0.029 0.000 0.986 188 N HN 0.338 nan 8.380 nan 0.000 0.429 189 A N 1.934 124.780 122.820 0.043 0.000 1.865 189 A HA -0.092 4.228 4.320 0.000 0.000 0.217 189 A C 1.182 178.794 177.584 0.047 0.000 1.191 189 A CA 0.834 52.898 52.037 0.045 0.000 0.623 189 A CB -0.704 18.327 19.000 0.052 0.000 0.826 189 A HN 0.199 nan 8.150 nan 0.000 0.444 190 I N 0.437 121.039 120.570 0.053 0.000 2.725 190 I HA -0.008 4.162 4.170 0.000 0.000 0.296 190 I C 1.036 177.178 176.117 0.042 0.000 1.155 190 I CA 0.856 62.188 61.300 0.052 0.000 1.450 190 I CB -0.151 37.884 38.000 0.059 0.000 1.478 190 I HN 0.628 nan 8.210 nan 0.000 0.642 191 E N 3.924 124.145 120.200 0.036 0.000 2.439 191 E HA -0.011 4.339 4.350 0.000 0.000 0.185 191 E C 0.567 177.183 176.600 0.026 0.000 0.959 191 E CA 0.034 56.451 56.400 0.029 0.000 1.481 191 E CB 0.328 30.044 29.700 0.026 0.000 2.277 191 E HN 0.571 nan 8.360 nan 0.000 0.950 192 N N 0.341 119.059 118.700 0.029 0.000 2.234 192 N HA 0.145 4.885 4.740 0.000 0.000 0.227 192 N C 0.620 176.147 175.510 0.029 0.000 1.151 192 N CA 0.306 53.372 53.050 0.026 0.000 0.865 192 N CB 0.609 39.112 38.487 0.027 0.000 1.066 192 N HN -0.048 nan 8.380 nan 0.000 0.515 193 K N -0.529 119.891 120.400 0.032 0.000 2.638 193 K HA 0.510 4.830 4.320 0.000 0.000 0.207 193 K C 0.338 176.956 176.600 0.029 0.000 1.429 193 K CA 0.435 56.742 56.287 0.034 0.000 0.957 193 K CB -0.360 32.166 32.500 0.044 0.000 1.733 193 K HN 0.034 nan 8.250 nan 0.000 0.474 194 A N 1.155 123.994 122.820 0.032 0.000 2.307 194 A HA 0.353 4.673 4.320 0.000 0.000 0.271 194 A C -0.790 176.807 177.584 0.020 0.000 1.188 194 A CA 0.392 52.445 52.037 0.027 0.000 0.810 194 A CB 0.005 19.024 19.000 0.031 0.000 1.123 194 A HN 0.233 nan 8.150 nan 0.000 0.509 195 K N -0.231 120.178 120.400 0.016 0.000 2.562 195 K HA 0.494 4.814 4.320 0.000 0.000 0.206 195 K C -0.944 175.662 176.600 0.009 0.000 1.033 195 K CA -0.016 56.278 56.287 0.011 0.000 1.029 195 K CB 1.121 33.626 32.500 0.008 0.000 1.393 195 K HN 0.708 nan 8.250 nan 0.000 0.539 196 V N -1.925 117.995 119.914 0.010 0.000 3.206 196 V HA 0.685 4.805 4.120 0.000 0.000 0.305 196 V C -0.065 176.032 176.094 0.005 0.000 1.257 196 V CA -0.776 61.528 62.300 0.007 0.000 1.057 196 V CB 2.322 34.152 31.823 0.011 0.000 1.075 196 V HN 0.429 nan 8.190 nan 0.000 0.443 197 E N 0.040 120.240 120.200 0.000 0.000 2.097 197 E HA 0.209 4.559 4.350 0.000 0.000 0.231 197 E C 0.423 177.020 176.600 -0.005 0.000 1.073 197 E CA 1.103 57.502 56.400 -0.001 0.000 1.554 197 E CB 0.651 30.351 29.700 -0.000 0.000 3.728 197 E HN 1.287 nan 8.360 nan 0.000 1.007 198 T N -1.731 112.816 114.554 -0.011 0.000 2.618 198 T HA 0.298 4.648 4.350 0.000 0.000 0.286 198 T C -0.135 174.546 174.700 -0.032 0.000 1.027 198 T CA -0.126 61.962 62.100 -0.019 0.000 1.063 198 T CB 0.644 69.502 68.868 -0.016 0.000 1.440 198 T HN 0.399 nan 8.240 nan 0.000 0.505 199 N N -0.864 117.813 118.700 -0.039 0.000 2.765 199 N HA -0.197 4.543 4.740 0.000 0.000 0.248 199 N C 0.208 175.660 175.510 -0.097 0.000 1.063 199 N CA 0.217 53.235 53.050 -0.054 0.000 0.862 199 N CB -1.486 36.975 38.487 -0.043 0.000 1.145 199 N HN 0.619 nan 8.380 nan 0.000 0.581 200 L N 1.641 122.792 121.223 -0.119 0.000 2.464 200 L HA 0.248 4.588 4.340 0.000 0.000 0.264 200 L C 1.279 178.018 176.870 -0.219 0.000 1.199 200 L CA 0.189 54.889 54.840 -0.232 0.000 0.818 200 L CB 0.799 42.708 42.059 -0.249 0.000 1.102 200 L HN 0.229 nan 8.230 nan 0.000 0.473 201 R N 1.294 121.595 120.500 -0.331 0.000 3.255 201 R HA -0.043 4.297 4.340 0.000 0.000 0.268 201 R C 0.128 176.418 176.300 -0.017 0.000 1.121 201 R CA -0.245 55.769 56.100 -0.143 0.000 1.133 201 R CB 0.127 30.368 30.300 -0.098 0.000 1.038 201 R HN 0.730 nan 8.270 nan 0.000 0.523 202 N N -0.354 118.402 118.700 0.093 0.000 2.267 202 N HA 0.065 4.805 4.740 0.000 0.000 0.226 202 N C -0.508 175.105 175.510 0.171 0.000 1.314 202 N CA 0.504 53.611 53.050 0.096 0.000 0.887 202 N CB 0.270 38.828 38.487 0.119 0.000 1.120 202 N HN 0.293 nan 8.380 nan 0.000 0.440 203 I N 0.825 121.411 120.570 0.028 0.000 2.433 203 I HA 0.330 4.500 4.170 0.000 0.000 0.292 203 I C -1.003 175.099 176.117 -0.026 0.000 1.001 203 I CA -0.619 60.740 61.300 0.099 0.000 1.119 203 I CB 0.844 38.868 38.000 0.041 0.000 1.289 203 I HN 0.341 nan 8.210 nan 0.000 0.438 204 Y N 4.674 125.017 120.300 0.070 0.000 2.570 204 Y HA 0.755 5.305 4.550 0.000 0.000 0.345 204 Y C -0.060 175.862 175.900 0.036 0.000 1.014 204 Y CA -0.930 57.199 58.100 0.048 0.000 1.063 204 Y CB 2.223 40.710 38.460 0.045 0.000 1.272 204 Y HN 0.309 nan 8.280 nan 0.000 0.477 205 V N -0.774 119.250 119.914 0.183 0.000 3.188 205 V HA 0.911 5.031 4.120 0.000 0.000 0.305 205 V C -1.230 174.923 176.094 0.097 0.000 1.232 205 V CA -1.296 61.068 62.300 0.106 0.000 1.043 205 V CB 2.306 34.165 31.823 0.060 0.000 1.068 205 V HN 0.906 nan 8.190 nan 0.000 0.439 206 K N -0.312 120.126 120.400 0.063 0.000 2.670 206 K HA 0.676 4.996 4.320 0.000 0.000 0.289 206 K C -0.496 176.126 176.600 0.038 0.000 1.045 206 K CA -0.218 56.103 56.287 0.058 0.000 0.834 206 K CB 1.343 33.876 32.500 0.055 0.000 1.531 206 K HN 1.051 nan 8.250 nan 0.000 0.376 207 T N -1.335 113.246 114.554 0.045 0.000 2.852 207 T HA 0.349 4.699 4.350 0.000 0.000 0.281 207 T C 0.449 175.157 174.700 0.013 0.000 0.993 207 T CA -0.453 61.667 62.100 0.034 0.000 0.933 207 T CB 0.966 69.877 68.868 0.072 0.000 1.187 207 T HN 0.519 nan 8.240 nan 0.000 0.559 211 K N -0.465 119.940 120.400 0.007 0.000 1.956 211 K HA 0.826 5.146 4.320 0.000 0.000 0.245 211 K C -1.072 175.539 176.600 0.018 0.000 1.015 211 K CA -0.278 56.004 56.287 -0.009 0.000 0.864 211 K CB 2.118 34.586 32.500 -0.053 0.000 1.570 211 K HN 0.633 nan 8.250 nan 0.000 0.577 212 A N 0.636 123.469 122.820 0.022 0.000 2.475 212 A HA 0.661 4.981 4.320 0.000 0.000 0.301 212 A C -0.719 176.905 177.584 0.066 0.000 1.059 212 A CA -0.599 51.469 52.037 0.051 0.000 0.710 212 A CB 1.150 20.183 19.000 0.055 0.000 1.288 212 A HN 0.304 nan 8.150 nan 0.000 0.408 213 V N 0.571 120.536 119.914 0.085 0.000 3.770 213 V HA 0.689 4.809 4.120 0.000 0.000 0.288 213 V C 0.050 176.193 176.094 0.082 0.000 1.291 213 V CA -0.769 61.577 62.300 0.077 0.000 0.948 213 V CB 1.162 33.028 31.823 0.072 0.000 1.269 213 V HN 0.943 nan 8.190 nan 0.000 0.469 214 K N -1.078 119.343 120.400 0.034 0.000 2.522 214 K HA 0.777 5.097 4.320 0.000 0.000 0.275 214 K C -1.508 175.065 176.600 -0.045 0.000 1.006 214 K CA -0.582 55.685 56.287 -0.033 0.000 0.890 214 K CB 2.403 34.858 32.500 -0.075 0.000 1.475 214 K HN 0.385 nan 8.250 nan 0.000 0.441 215 V N -0.102 119.752 119.914 -0.101 0.000 3.344 215 V HA 0.585 4.705 4.120 0.000 0.000 0.301 215 V C -0.648 175.399 176.094 -0.079 0.000 1.286 215 V CA -0.946 61.315 62.300 -0.065 0.000 1.028 215 V CB 1.640 33.435 31.823 -0.047 0.000 1.223 215 V HN 0.656 nan 8.190 nan 0.000 0.478 216 K N -0.651 119.716 120.400 -0.056 0.000 2.522 216 K HA 0.536 4.856 4.320 0.000 0.000 0.275 216 K C -0.930 175.647 176.600 -0.038 0.000 1.006 216 K CA -0.913 55.343 56.287 -0.050 0.000 0.890 216 K CB 2.965 35.445 32.500 -0.034 0.000 1.475 216 K HN 0.573 nan 8.250 nan 0.000 0.441 217 R N 0.000 120.480 120.500 -0.034 0.000 2.786 217 R HA 0.000 4.340 4.340 0.000 0.000 0.208 217 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 217 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535