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 2gin_1_A DATA FIRST_RESID 16 DATA SEQUENCE VQELSVYEIN ELDRHSPKIL KNAFSLMFGL GDLVPFTNKL YTGDLKKRVG DATA SEQUENCE ITAGLCVVIE HVPEKKGERF EATYSFYFGD YGHLSVQGPY LTYEDSFLAI DATA SEQUENCE TGGAGIFEGA YGQVKLQQLV YPTKLFYTFY LKGLANDLPL ELTGTPVPPS DATA SEQUENCE KDIEPAPEAK ALEPSGVISN YTN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.091 176.094 -0.005 0.000 1.182 16 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 16 V CB 0.000 31.849 31.823 0.044 0.000 1.184 17 Q N 3.099 122.881 119.800 -0.029 0.000 2.347 17 Q HA 0.503 4.839 4.340 -0.008 0.000 0.262 17 Q C -0.570 175.409 176.000 -0.035 0.000 0.980 17 Q CA -0.456 55.327 55.803 -0.034 0.000 0.867 17 Q CB 2.455 31.153 28.738 -0.067 0.000 1.242 17 Q HN 0.693 nan 8.270 nan 0.000 0.453 18 E N 2.150 122.335 120.200 -0.024 0.000 2.338 18 E HA 0.301 4.646 4.350 -0.008 0.000 0.272 18 E C -0.997 175.552 176.600 -0.084 0.000 1.029 18 E CA -0.354 55.996 56.400 -0.083 0.000 0.872 18 E CB 0.954 30.623 29.700 -0.051 0.000 1.015 18 E HN 0.228 nan 8.360 nan 0.000 0.417 19 L N 1.861 123.021 121.223 -0.106 0.000 2.439 19 L HA 0.337 4.673 4.340 -0.008 0.000 0.270 19 L C -1.196 175.662 176.870 -0.021 0.000 0.972 19 L CA -0.154 54.657 54.840 -0.048 0.000 0.836 19 L CB 2.091 44.094 42.059 -0.093 0.000 1.255 19 L HN 0.307 nan 8.230 nan 0.000 0.404 20 S N 3.596 119.287 115.700 -0.015 0.000 2.509 20 S HA 0.930 5.395 4.470 -0.008 0.000 0.297 20 S C -0.822 173.804 174.600 0.042 0.000 1.118 20 S CA -0.433 57.700 58.200 -0.112 0.000 1.074 20 S CB 1.787 64.967 63.200 -0.034 0.000 1.038 20 S HN 0.725 nan 8.310 nan 0.000 0.498 21 V N 0.407 120.296 119.914 -0.042 0.000 3.087 21 V HA 0.652 4.767 4.120 -0.008 0.000 0.306 21 V C -2.049 174.133 176.094 0.146 0.000 1.187 21 V CA -1.041 61.368 62.300 0.181 0.000 0.999 21 V CB 1.112 33.090 31.823 0.257 0.000 1.049 21 V HN 0.780 nan 8.190 nan 0.000 0.431 22 Y N 0.727 121.277 120.300 0.417 0.000 2.341 22 Y HA 0.589 5.134 4.550 -0.008 0.000 0.337 22 Y C 0.465 176.621 175.900 0.426 0.000 1.014 22 Y CA -0.175 58.193 58.100 0.447 0.000 1.111 22 Y CB 1.777 40.459 38.460 0.369 0.000 1.194 22 Y HN 0.847 nan 8.280 nan 0.000 0.462 23 E N 4.752 125.297 120.200 0.576 0.000 2.109 23 E HA 0.413 4.758 4.350 -0.008 0.000 0.278 23 E C -1.348 175.473 176.600 0.369 0.000 0.954 23 E CA -0.420 56.255 56.400 0.457 0.000 0.779 23 E CB 0.564 30.593 29.700 0.547 0.000 1.093 23 E HN 0.470 nan 8.360 nan 0.000 0.401 24 I N 3.807 124.572 120.570 0.326 0.000 2.498 24 I HA 0.218 4.383 4.170 -0.008 0.000 0.290 24 I C -0.287 175.931 176.117 0.168 0.000 1.032 24 I CA -0.981 60.468 61.300 0.248 0.000 1.073 24 I CB 1.469 39.645 38.000 0.294 0.000 1.251 24 I HN 0.479 nan 8.210 nan 0.000 0.426 25 N N 5.029 123.787 118.700 0.097 0.000 2.462 25 N HA 0.173 4.908 4.740 -0.008 0.000 0.242 25 N C 0.316 175.848 175.510 0.037 0.000 1.010 25 N CA 0.027 53.106 53.050 0.048 0.000 0.939 25 N CB 0.849 39.333 38.487 -0.005 0.000 1.127 25 N HN 0.499 nan 8.380 nan 0.000 0.509 26 E N 3.617 123.842 120.200 0.042 0.000 2.437 26 E HA 0.166 4.511 4.350 -0.008 0.000 0.189 26 E C 0.230 176.826 176.600 -0.007 0.000 1.054 26 E CA -0.069 56.348 56.400 0.027 0.000 0.874 26 E CB 0.088 29.820 29.700 0.055 0.000 1.011 26 E HN 0.609 nan 8.360 nan 0.000 0.474 27 L N 0.904 122.113 121.223 -0.024 0.000 4.560 27 L HA -0.237 4.098 4.340 -0.008 0.000 0.415 27 L C 0.166 176.986 176.870 -0.084 0.000 1.123 27 L CA 0.816 55.629 54.840 -0.044 0.000 0.991 27 L CB -1.386 40.655 42.059 -0.030 0.000 2.127 27 L HN 0.323 nan 8.230 nan 0.000 0.765 28 D N -1.205 119.133 120.400 -0.103 0.000 2.513 28 D HA 0.128 4.763 4.640 -0.008 0.000 0.222 28 D C 1.127 177.277 176.300 -0.249 0.000 1.210 28 D CA -0.287 53.617 54.000 -0.161 0.000 0.825 28 D CB 0.270 41.020 40.800 -0.084 0.000 1.037 28 D HN 0.386 nan 8.370 nan 0.000 0.506 29 R N 0.216 120.582 120.500 -0.223 0.000 2.629 29 R HA 0.169 4.505 4.340 -0.008 0.000 0.386 29 R C -0.203 176.037 176.300 -0.100 0.000 1.071 29 R CA -0.540 55.462 56.100 -0.163 0.000 1.104 29 R CB -0.131 30.144 30.300 -0.041 0.000 1.370 29 R HN 0.145 nan 8.270 nan 0.000 0.574 30 H N -1.203 117.866 119.070 -0.001 0.000 2.958 30 H HA -0.167 4.384 4.556 -0.008 0.000 0.274 30 H C -0.275 175.055 175.328 0.003 0.000 1.184 30 H CA 1.133 57.181 56.048 -0.001 0.000 1.143 30 H CB -1.550 28.208 29.762 -0.006 0.000 1.297 30 H HN 0.193 nan 8.280 nan 0.000 0.356 31 S N 1.314 117.044 115.700 0.049 0.000 2.532 31 S HA 0.542 5.008 4.470 -0.008 0.000 0.301 31 S C -2.140 172.471 174.600 0.019 0.000 1.083 31 S CA -1.196 57.034 58.200 0.050 0.000 1.025 31 S CB 2.051 65.283 63.200 0.053 0.000 1.056 31 S HN 0.109 nan 8.310 nan 0.000 0.494 32 P HA 0.368 nan 4.420 nan 0.000 0.276 32 P C -1.445 175.897 177.300 0.069 0.000 1.244 32 P CA -0.608 62.521 63.100 0.048 0.000 0.801 32 P CB 0.483 32.188 31.700 0.008 0.000 1.006 33 K N 2.105 122.551 120.400 0.076 0.000 2.293 33 K HA 0.421 4.736 4.320 -0.008 0.000 0.267 33 K C -0.767 175.890 176.600 0.095 0.000 1.010 33 K CA -0.407 55.924 56.287 0.073 0.000 0.875 33 K CB -0.403 32.128 32.500 0.052 0.000 1.106 33 K HN 0.336 nan 8.250 nan 0.000 0.450 34 I N 6.204 126.844 120.570 0.115 0.000 2.325 34 I HA 0.207 4.372 4.170 -0.008 0.000 0.291 34 I C -0.287 175.900 176.117 0.117 0.000 1.019 34 I CA -0.627 60.774 61.300 0.169 0.000 1.302 34 I CB 0.779 38.909 38.000 0.217 0.000 1.401 34 I HN 0.400 nan 8.210 nan 0.000 0.485 35 L N 7.000 128.293 121.223 0.118 0.000 2.288 35 L HA 0.334 4.670 4.340 -0.008 0.000 0.283 35 L C 0.040 176.956 176.870 0.078 0.000 1.072 35 L CA -0.615 54.270 54.840 0.074 0.000 0.862 35 L CB 0.205 42.295 42.059 0.053 0.000 1.245 35 L HN 0.447 nan 8.230 nan 0.000 0.432 36 K N 2.749 123.181 120.400 0.053 0.000 2.273 36 K HA 0.193 4.508 4.320 -0.008 0.000 0.287 36 K C 0.527 177.110 176.600 -0.027 0.000 1.089 36 K CA 0.066 56.371 56.287 0.031 0.000 0.909 36 K CB 0.360 32.867 32.500 0.011 0.000 1.123 36 K HN 0.397 nan 8.250 nan 0.000 0.473 37 N N 1.968 120.630 118.700 -0.065 0.000 2.317 37 N HA 0.071 4.807 4.740 -0.008 0.000 0.199 37 N C -0.383 174.899 175.510 -0.379 0.000 1.145 37 N CA -0.026 52.916 53.050 -0.180 0.000 0.882 37 N CB 0.568 38.977 38.487 -0.131 0.000 1.113 37 N HN 0.475 nan 8.380 nan 0.000 0.486 38 A N 0.712 123.384 122.820 -0.247 0.000 2.440 38 A HA 0.300 4.615 4.320 -0.008 0.000 0.251 38 A C 0.518 177.956 177.584 -0.244 0.000 1.089 38 A CA -0.309 51.560 52.037 -0.280 0.000 0.779 38 A CB -0.121 18.830 19.000 -0.080 0.000 1.022 38 A HN 0.031 nan 8.150 nan 0.000 0.492 39 F N 1.858 121.819 119.950 0.017 0.000 2.293 39 F HA -0.080 4.443 4.527 -0.007 0.000 0.300 39 F C 1.988 177.785 175.800 -0.006 0.000 1.086 39 F CA 1.123 59.127 58.000 0.006 0.000 1.375 39 F CB -0.802 38.201 39.000 0.006 0.000 1.045 39 F HN 0.554 nan 8.300 nan 0.000 0.516 40 S N 0.825 116.605 115.700 0.134 0.000 2.576 40 S HA 0.087 4.552 4.470 -0.008 0.000 0.272 40 S C 1.288 175.888 174.600 0.001 0.000 1.352 40 S CA -0.586 57.647 58.200 0.056 0.000 1.021 40 S CB 0.646 63.861 63.200 0.024 0.000 0.887 40 S HN 0.267 nan 8.310 nan 0.000 0.542 41 L N -0.062 121.144 121.223 -0.029 0.000 2.141 41 L HA -0.021 4.314 4.340 -0.008 0.000 0.209 41 L C 1.209 177.989 176.870 -0.150 0.000 1.094 41 L CA 0.719 55.516 54.840 -0.072 0.000 0.763 41 L CB -0.471 41.551 42.059 -0.061 0.000 0.908 41 L HN 0.554 nan 8.230 nan 0.000 0.437 42 M N -0.546 118.946 119.600 -0.180 0.000 2.202 42 M HA 0.156 4.631 4.480 -0.008 0.000 0.316 42 M C -0.047 176.146 176.300 -0.178 0.000 1.138 42 M CA -0.457 54.661 55.300 -0.303 0.000 1.151 42 M CB 0.215 32.497 32.600 -0.530 0.000 1.422 42 M HN -0.224 nan 8.290 nan 0.000 0.471 43 F N 0.613 120.461 119.950 -0.171 0.000 2.629 43 F HA 0.369 4.891 4.527 -0.007 0.000 0.369 43 F C 1.173 176.924 175.800 -0.082 0.000 1.125 43 F CA 0.823 58.769 58.000 -0.090 0.000 1.330 43 F CB -0.121 38.834 39.000 -0.076 0.000 1.071 43 F HN 0.560 nan 8.300 nan 0.000 0.595 44 G N 1.871 110.776 108.800 0.175 0.000 2.608 44 G HA2 0.450 4.405 3.960 -0.008 0.000 0.291 44 G HA3 0.450 4.405 3.960 -0.008 0.000 0.291 44 G C -1.903 173.017 174.900 0.032 0.000 1.425 44 G CA -1.189 43.955 45.100 0.073 0.000 0.787 44 G HN 0.565 nan 8.290 nan 0.000 0.484 45 L N 0.947 122.177 121.223 0.011 0.000 2.578 45 L HA 0.413 4.748 4.340 -0.008 0.000 0.279 45 L C 1.567 178.428 176.870 -0.014 0.000 1.227 45 L CA 2.792 57.632 54.840 -0.001 0.000 0.900 45 L CB 0.587 42.649 42.059 0.005 0.000 1.144 45 L HN 1.985 nan 8.230 nan 0.000 0.496 46 G N 2.410 111.204 108.800 -0.011 0.000 2.284 46 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.216 46 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.216 46 G C 0.082 174.981 174.900 -0.002 0.000 1.009 46 G CA 0.046 45.128 45.100 -0.029 0.000 0.625 46 G HN 0.635 nan 8.290 nan 0.000 0.501 47 D N 1.010 121.432 120.400 0.037 0.000 2.345 47 D HA 0.626 5.262 4.640 -0.008 0.000 0.247 47 D C 0.507 176.867 176.300 0.100 0.000 1.108 47 D CA 0.420 54.481 54.000 0.103 0.000 0.894 47 D CB 1.498 42.446 40.800 0.246 0.000 1.203 47 D HN 0.382 nan 8.370 nan 0.000 0.430 48 L N 0.717 122.008 121.223 0.113 0.000 2.422 48 L HA 0.478 4.813 4.340 -0.008 0.000 0.264 48 L C -0.752 176.179 176.870 0.103 0.000 0.984 48 L CA -0.988 53.907 54.840 0.091 0.000 0.819 48 L CB 2.524 44.617 42.059 0.058 0.000 1.330 48 L HN 0.013 nan 8.230 nan 0.000 0.410 49 V N 2.296 122.250 119.914 0.067 0.000 2.380 49 V HA 0.267 4.382 4.120 -0.008 0.000 0.268 49 V C -2.334 173.797 176.094 0.061 0.000 1.008 49 V CA -1.456 60.873 62.300 0.047 0.000 0.823 49 V CB 1.088 32.875 31.823 -0.060 0.000 1.053 49 V HN 0.523 nan 8.190 nan 0.000 0.446 50 P HA 0.313 nan 4.420 nan 0.000 0.268 50 P C -0.714 176.634 177.300 0.081 0.000 1.205 50 P CA 0.310 63.418 63.100 0.013 0.000 0.771 50 P CB 0.371 32.053 31.700 -0.030 0.000 0.858 51 F N -1.649 118.207 119.950 -0.157 0.000 2.711 51 F HA 0.828 5.350 4.527 -0.008 0.000 0.313 51 F C -1.125 174.593 175.800 -0.136 0.000 1.141 51 F CA -0.946 56.955 58.000 -0.166 0.000 0.941 51 F CB 1.628 40.469 39.000 -0.264 0.000 1.349 51 F HN 0.299 nan 8.300 nan 0.000 0.464 52 T N 1.832 116.399 114.554 0.021 0.000 3.933 52 T HA 0.404 4.749 4.350 -0.008 0.000 0.357 52 T C -2.015 172.721 174.700 0.060 0.000 1.077 52 T CA -0.580 61.491 62.100 -0.048 0.000 1.082 52 T CB 0.546 69.350 68.868 -0.107 0.000 1.158 52 T HN 0.850 nan 8.240 nan 0.000 0.472 53 N N 2.716 121.467 118.700 0.086 0.000 2.545 53 N HA 0.548 5.283 4.740 -0.008 0.000 0.289 53 N C -0.842 174.695 175.510 0.045 0.000 1.279 53 N CA -0.802 52.297 53.050 0.081 0.000 0.824 53 N CB 1.639 40.204 38.487 0.130 0.000 1.395 53 N HN 0.552 nan 8.380 nan 0.000 0.526 54 K N 0.512 120.940 120.400 0.047 0.000 2.174 54 K HA 0.386 4.701 4.320 -0.008 0.000 0.275 54 K C -0.763 175.823 176.600 -0.023 0.000 1.015 54 K CA -0.489 55.778 56.287 -0.034 0.000 0.933 54 K CB 0.884 33.351 32.500 -0.054 0.000 1.025 54 K HN 0.207 nan 8.250 nan 0.000 0.463 55 L N 3.632 124.765 121.223 -0.149 0.000 2.341 55 L HA 0.416 4.752 4.340 -0.008 0.000 0.278 55 L C -1.577 175.168 176.870 -0.209 0.000 1.005 55 L CA -0.373 54.429 54.840 -0.064 0.000 0.818 55 L CB 0.764 42.766 42.059 -0.095 0.000 1.259 55 L HN 0.485 nan 8.230 nan 0.000 0.418 56 Y N 0.849 121.250 120.300 0.167 0.000 2.562 56 Y HA 0.579 5.124 4.550 -0.008 0.000 0.343 56 Y C 0.693 176.740 175.900 0.245 0.000 1.025 56 Y CA -0.720 57.487 58.100 0.178 0.000 1.082 56 Y CB 1.670 40.236 38.460 0.177 0.000 1.264 56 Y HN 0.687 nan 8.280 nan 0.000 0.478 57 T N -1.917 112.877 114.554 0.400 0.000 2.855 57 T HA 0.118 4.463 4.350 -0.008 0.000 0.322 57 T C 1.404 176.359 174.700 0.424 0.000 1.088 57 T CA 0.013 62.322 62.100 0.348 0.000 1.104 57 T CB 0.749 69.776 68.868 0.265 0.000 0.996 57 T HN 0.920 nan 8.240 nan 0.000 0.549 58 G N 1.142 110.164 108.800 0.370 0.000 2.448 58 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.219 58 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.219 58 G C 1.044 176.214 174.900 0.449 0.000 1.127 58 G CA 0.834 46.202 45.100 0.448 0.000 0.766 58 G HN 0.949 nan 8.290 nan 0.000 0.552 59 D N -0.179 120.393 120.400 0.288 0.000 2.349 59 D HA 0.068 4.703 4.640 -0.008 0.000 0.224 59 D C 1.557 177.939 176.300 0.136 0.000 1.029 59 D CA -0.285 53.830 54.000 0.191 0.000 0.879 59 D CB -0.290 40.587 40.800 0.129 0.000 0.906 59 D HN 0.323 nan 8.370 nan 0.000 0.528 60 L N -1.569 119.762 121.223 0.180 0.000 4.813 60 L HA -0.331 4.005 4.340 -0.008 0.000 0.434 60 L C 1.491 178.374 176.870 0.022 0.000 1.106 60 L CA 1.101 55.967 54.840 0.043 0.000 0.991 60 L CB -1.311 40.648 42.059 -0.167 0.000 2.005 60 L HN 0.119 nan 8.230 nan 0.000 0.817 61 K N -0.067 120.387 120.400 0.089 0.000 2.243 61 K HA 0.088 4.403 4.320 -0.008 0.000 0.201 61 K C 0.552 177.219 176.600 0.112 0.000 1.051 61 K CA 0.834 57.166 56.287 0.075 0.000 0.970 61 K CB 0.213 32.758 32.500 0.075 0.000 0.755 61 K HN 0.246 nan 8.250 nan 0.000 0.465 62 K N 0.854 121.364 120.400 0.183 0.000 2.468 62 K HA 0.248 4.563 4.320 -0.008 0.000 0.252 62 K C -1.076 175.694 176.600 0.283 0.000 0.932 62 K CA -0.957 55.446 56.287 0.194 0.000 0.794 62 K CB 2.277 34.871 32.500 0.157 0.000 1.241 62 K HN -0.201 nan 8.250 nan 0.000 0.428 63 R N 1.908 122.510 120.500 0.169 0.000 2.458 63 R HA 0.005 4.340 4.340 -0.008 0.000 0.303 63 R C 0.584 176.858 176.300 -0.043 0.000 1.013 63 R CA 0.259 56.274 56.100 -0.141 0.000 1.026 63 R CB 0.240 30.310 30.300 -0.383 0.000 0.948 63 R HN 0.569 nan 8.270 nan 0.000 0.417 64 V N 1.651 121.553 119.914 -0.020 0.000 3.085 64 V HA 0.580 4.695 4.120 -0.008 0.000 0.245 64 V C 0.907 177.074 176.094 0.122 0.000 1.114 64 V CA 1.083 63.459 62.300 0.127 0.000 1.108 64 V CB -0.210 31.725 31.823 0.187 0.000 0.798 64 V HN 0.835 nan 8.190 nan 0.000 0.471 65 G N 1.192 109.996 108.800 0.005 0.000 2.564 65 G HA2 0.358 4.313 3.960 -0.008 0.000 0.139 65 G HA3 0.358 4.313 3.960 -0.008 0.000 0.139 65 G C -1.286 173.595 174.900 -0.031 0.000 1.147 65 G CA -0.179 44.946 45.100 0.042 0.000 1.031 65 G HN 1.122 nan 8.290 nan 0.000 0.482 66 I N -1.469 119.101 120.570 0.000 0.000 3.102 66 I HA 0.825 4.990 4.170 -0.008 0.000 0.310 66 I C -0.109 176.012 176.117 0.006 0.000 1.246 66 I CA -0.659 60.642 61.300 0.001 0.000 0.979 66 I CB 2.159 40.158 38.000 -0.002 0.000 1.267 66 I HN 0.823 nan 8.210 nan 0.000 0.451 67 T N 0.703 115.229 114.554 -0.047 0.000 2.943 67 T HA 0.899 5.245 4.350 -0.008 0.000 0.284 67 T C -0.310 174.321 174.700 -0.116 0.000 1.015 67 T CA -0.489 61.521 62.100 -0.150 0.000 1.042 67 T CB 1.724 70.491 68.868 -0.168 0.000 1.055 67 T HN 1.423 nan 8.240 nan 0.000 0.500 68 A N 0.364 123.063 122.820 -0.200 0.000 2.500 68 A HA 0.854 5.170 4.320 -0.008 0.000 0.291 68 A C 0.050 177.380 177.584 -0.423 0.000 1.048 68 A CA -0.086 51.767 52.037 -0.306 0.000 0.791 68 A CB 0.892 19.860 19.000 -0.053 0.000 1.309 68 A HN 1.881 nan 8.150 nan 0.000 0.397 69 G N -0.176 108.130 108.800 -0.823 0.000 2.452 69 G HA2 0.592 4.547 3.960 -0.008 0.000 0.224 69 G HA3 0.592 4.547 3.960 -0.008 0.000 0.224 69 G C -2.203 172.340 174.900 -0.594 0.000 1.208 69 G CA 0.210 44.983 45.100 -0.545 0.000 0.946 69 G HN 1.943 nan 8.290 nan 0.000 0.481 70 L N -0.213 120.905 121.223 -0.174 0.000 2.464 70 L HA 0.806 5.142 4.340 -0.008 0.000 0.266 70 L C -0.942 176.007 176.870 0.132 0.000 0.965 70 L CA -0.558 54.295 54.840 0.022 0.000 0.833 70 L CB 1.785 43.848 42.059 0.008 0.000 1.296 70 L HN 0.766 nan 8.230 nan 0.000 0.405 71 C N 3.992 123.317 119.300 0.041 0.000 2.303 71 C HA 0.733 5.188 4.460 -0.008 0.000 0.326 71 C C -0.134 174.886 174.990 0.049 0.000 1.285 71 C CA -0.802 58.140 59.018 -0.127 0.000 1.675 71 C CB 1.204 28.495 27.740 -0.748 0.000 2.289 71 C HN 0.553 nan 8.230 nan 0.000 0.512 72 V N 5.246 125.243 119.914 0.139 0.000 2.350 72 V HA 0.233 4.348 4.120 -0.008 0.000 0.276 72 V C 0.183 176.374 176.094 0.162 0.000 1.028 72 V CA -0.360 62.020 62.300 0.133 0.000 0.860 72 V CB 1.337 33.215 31.823 0.093 0.000 0.990 72 V HN 0.702 nan 8.190 nan 0.000 0.453 73 V N 6.743 126.702 119.914 0.075 0.000 2.529 73 V HA 0.074 4.190 4.120 -0.008 0.000 0.292 73 V C 1.103 177.136 176.094 -0.102 0.000 1.028 73 V CA 0.285 62.478 62.300 -0.179 0.000 1.074 73 V CB 0.877 32.552 31.823 -0.248 0.000 0.958 73 V HN 0.670 nan 8.190 nan 0.000 0.481 74 I N 3.062 123.553 120.570 -0.132 0.000 2.729 74 I HA 0.199 4.365 4.170 -0.008 0.000 0.256 74 I C 0.954 177.044 176.117 -0.045 0.000 1.115 74 I CA 0.978 62.248 61.300 -0.050 0.000 1.446 74 I CB -0.321 37.674 38.000 -0.009 0.000 1.176 74 I HN 0.900 nan 8.210 nan 0.000 0.446 75 E N -0.043 120.113 120.200 -0.074 0.000 2.388 75 E HA 0.136 4.481 4.350 -0.008 0.000 0.282 75 E C -1.194 175.404 176.600 -0.003 0.000 1.026 75 E CA -0.646 55.743 56.400 -0.018 0.000 0.820 75 E CB 1.345 31.043 29.700 -0.004 0.000 1.226 75 E HN 0.073 nan 8.360 nan 0.000 0.432 76 H N 1.130 120.174 119.070 -0.044 0.000 2.652 76 H HA 0.397 4.949 4.556 -0.008 0.000 0.349 76 H C -0.727 174.571 175.328 -0.049 0.000 1.099 76 H CA 0.079 56.109 56.048 -0.029 0.000 1.417 76 H CB 1.226 30.993 29.762 0.008 0.000 1.457 76 H HN 0.283 nan 8.280 nan 0.000 0.568 77 V N 9.029 128.589 119.914 -0.590 0.000 2.313 77 V HA 0.155 4.270 4.120 -0.008 0.000 0.262 77 V C -1.700 173.999 176.094 -0.657 0.000 1.011 77 V CA -1.022 60.978 62.300 -0.500 0.000 0.858 77 V CB 1.103 32.632 31.823 -0.489 0.000 1.104 77 V HN 0.836 nan 8.190 nan 0.000 0.456 78 P HA -0.147 nan 4.420 nan 0.000 0.218 78 P C 1.014 178.177 177.300 -0.228 0.000 1.148 78 P CA 1.241 64.121 63.100 -0.366 0.000 0.822 78 P CB 0.598 32.230 31.700 -0.114 0.000 0.784 79 E N 0.504 120.567 120.200 -0.229 0.000 2.150 79 E HA -0.101 4.244 4.350 -0.008 0.000 0.193 79 E C 1.679 178.152 176.600 -0.212 0.000 0.985 79 E CA 1.007 57.299 56.400 -0.179 0.000 0.814 79 E CB -0.504 29.100 29.700 -0.160 0.000 0.752 79 E HN 0.310 nan 8.360 nan 0.000 0.466 80 K N 0.522 120.716 120.400 -0.344 0.000 2.372 80 K HA 0.143 4.459 4.320 -0.008 0.000 0.200 80 K C -0.372 176.067 176.600 -0.268 0.000 1.022 80 K CA -0.126 55.932 56.287 -0.381 0.000 1.125 80 K CB 0.560 32.568 32.500 -0.821 0.000 0.855 80 K HN -0.100 nan 8.250 nan 0.000 0.524 81 K N 0.757 121.022 120.400 -0.225 0.000 3.278 81 K HA -0.205 4.110 4.320 -0.008 0.000 0.270 81 K C 0.132 176.701 176.600 -0.051 0.000 0.955 81 K CA 0.831 57.053 56.287 -0.107 0.000 0.723 81 K CB -1.522 30.958 32.500 -0.033 0.000 1.382 81 K HN 0.576 nan 8.250 nan 0.000 0.461 82 G N -0.754 107.970 108.800 -0.126 0.000 2.706 82 G HA2 0.675 4.630 3.960 -0.008 0.000 0.307 82 G HA3 0.675 4.630 3.960 -0.008 0.000 0.307 82 G C -1.671 173.285 174.900 0.092 0.000 1.307 82 G CA -0.850 44.306 45.100 0.092 0.000 0.790 82 G HN -0.017 nan 8.290 nan 0.000 0.503 83 E N -0.050 120.275 120.200 0.209 0.000 2.293 83 E HA 0.406 4.751 4.350 -0.008 0.000 0.270 83 E C -0.836 175.755 176.600 -0.014 0.000 0.879 83 E CA -0.865 55.525 56.400 -0.016 0.000 0.756 83 E CB 2.794 32.288 29.700 -0.344 0.000 1.208 83 E HN 0.615 nan 8.360 nan 0.000 0.428 84 R N 2.841 123.286 120.500 -0.092 0.000 2.265 84 R HA 0.471 4.806 4.340 -0.008 0.000 0.319 84 R C -1.059 175.077 176.300 -0.273 0.000 1.006 84 R CA -0.243 55.823 56.100 -0.057 0.000 0.880 84 R CB 0.325 30.656 30.300 0.052 0.000 1.077 84 R HN 0.283 nan 8.270 nan 0.000 0.454 85 F N 1.613 121.585 119.950 0.036 0.000 2.507 85 F HA 0.299 4.821 4.527 -0.008 0.000 0.327 85 F C 0.162 175.991 175.800 0.049 0.000 1.068 85 F CA -0.877 57.113 58.000 -0.016 0.000 0.965 85 F CB 1.763 40.692 39.000 -0.118 0.000 1.192 85 F HN 0.481 nan 8.300 nan 0.000 0.476 86 E N 1.530 121.873 120.200 0.239 0.000 2.133 86 E HA 0.669 5.015 4.350 -0.008 0.000 0.274 86 E C -1.403 175.314 176.600 0.196 0.000 0.930 86 E CA -0.509 56.009 56.400 0.197 0.000 0.770 86 E CB 1.265 31.047 29.700 0.137 0.000 1.104 86 E HN 0.674 nan 8.360 nan 0.000 0.403 87 A N 3.581 126.546 122.820 0.242 0.000 2.342 87 A HA 0.717 5.032 4.320 -0.008 0.000 0.323 87 A C -0.779 177.027 177.584 0.369 0.000 1.125 87 A CA -0.679 51.525 52.037 0.278 0.000 0.785 87 A CB 1.487 20.685 19.000 0.330 0.000 1.221 87 A HN 0.580 nan 8.150 nan 0.000 0.463 88 T N 2.943 117.716 114.554 0.364 0.000 2.930 88 T HA 0.615 4.961 4.350 -0.008 0.000 0.313 88 T C -1.184 173.739 174.700 0.371 0.000 1.019 88 T CA -0.122 62.163 62.100 0.308 0.000 1.004 88 T CB 0.118 69.087 68.868 0.168 0.000 0.987 88 T HN 0.832 nan 8.240 nan 0.000 0.456 89 Y N -0.438 119.912 120.300 0.082 0.000 2.689 89 Y HA 0.831 5.377 4.550 -0.006 0.000 0.333 89 Y C -0.948 174.947 175.900 -0.008 0.000 1.208 89 Y CA -1.414 56.667 58.100 -0.032 0.000 1.055 89 Y CB 0.664 39.076 38.460 -0.079 0.000 1.304 89 Y HN 0.364 nan 8.280 nan 0.000 0.455 90 S N 0.566 116.241 115.700 -0.041 0.000 2.600 90 S HA 0.756 5.222 4.470 -0.008 0.000 0.300 90 S C -1.675 172.690 174.600 -0.391 0.000 1.087 90 S CA -0.721 57.376 58.200 -0.172 0.000 0.965 90 S CB 1.079 64.098 63.200 -0.301 0.000 1.089 90 S HN 0.485 nan 8.310 nan 0.000 0.496 91 F N 1.694 121.377 119.950 -0.445 0.000 2.427 91 F HA 0.462 4.985 4.527 -0.006 0.000 0.348 91 F C -0.835 174.614 175.800 -0.584 0.000 1.125 91 F CA -0.701 57.044 58.000 -0.425 0.000 0.989 91 F CB 0.925 39.726 39.000 -0.331 0.000 1.165 91 F HN 0.458 nan 8.300 nan 0.000 0.442 92 Y N 2.940 123.191 120.300 -0.082 0.000 2.328 92 Y HA 0.379 4.925 4.550 -0.008 0.000 0.337 92 Y C -0.356 175.470 175.900 -0.124 0.000 1.008 92 Y CA -0.908 57.204 58.100 0.020 0.000 1.129 92 Y CB 0.845 39.303 38.460 -0.002 0.000 1.185 92 Y HN 0.481 nan 8.280 nan 0.000 0.476 93 F N 2.058 122.203 119.950 0.326 0.000 2.893 93 F HA 0.406 4.931 4.527 -0.003 0.000 0.340 93 F C 1.230 177.238 175.800 0.347 0.000 1.300 93 F CA -0.246 57.967 58.000 0.355 0.000 1.227 93 F CB 0.137 39.416 39.000 0.465 0.000 1.044 93 F HN 0.848 nan 8.300 nan 0.000 0.512 94 G N 0.848 109.860 108.800 0.353 0.000 2.634 94 G HA2 -0.395 3.560 3.960 -0.008 0.000 0.309 94 G HA3 -0.395 3.560 3.960 -0.008 0.000 0.309 94 G C 0.903 175.893 174.900 0.151 0.000 1.265 94 G CA 0.797 46.015 45.100 0.197 0.000 0.998 94 G HN 0.325 nan 8.290 nan 0.000 0.551 95 D N -0.140 120.255 120.400 -0.010 0.000 2.347 95 D HA 0.070 4.705 4.640 -0.008 0.000 0.215 95 D C 2.112 178.372 176.300 -0.066 0.000 0.976 95 D CA 0.980 54.935 54.000 -0.075 0.000 0.884 95 D CB -0.154 40.544 40.800 -0.171 0.000 0.915 95 D HN 0.467 nan 8.370 nan 0.000 0.526 96 Y N 0.894 121.270 120.300 0.126 0.000 2.274 96 Y HA 0.057 4.601 4.550 -0.010 0.000 0.290 96 Y C 2.018 177.967 175.900 0.081 0.000 1.145 96 Y CA 0.998 59.121 58.100 0.039 0.000 1.203 96 Y CB -0.314 38.154 38.460 0.013 0.000 0.984 96 Y HN 0.045 nan 8.280 nan 0.000 0.533 97 G N -1.017 108.037 108.800 0.423 0.000 2.297 97 G HA2 0.067 4.023 3.960 -0.008 0.000 0.209 97 G HA3 0.067 4.023 3.960 -0.008 0.000 0.209 97 G C -1.283 174.005 174.900 0.646 0.000 1.267 97 G CA -0.463 44.913 45.100 0.460 0.000 1.127 97 G HN 0.647 nan 8.290 nan 0.000 0.498 98 H N -1.710 117.597 119.070 0.395 0.000 3.008 98 H HA 0.846 5.399 4.556 -0.006 0.000 0.354 98 H C -1.177 174.044 175.328 -0.178 0.000 1.252 98 H CA -1.208 54.879 56.048 0.065 0.000 1.117 98 H CB 1.545 31.157 29.762 -0.250 0.000 1.857 98 H HN 0.672 nan 8.280 nan 0.000 0.547 99 L N 1.748 122.757 121.223 -0.357 0.000 2.365 99 L HA 0.568 4.903 4.340 -0.008 0.000 0.273 99 L C -0.631 176.202 176.870 -0.062 0.000 1.000 99 L CA -0.802 53.771 54.840 -0.444 0.000 0.819 99 L CB 2.394 43.966 42.059 -0.811 0.000 1.284 99 L HN 0.714 nan 8.230 nan 0.000 0.418 100 S N 1.752 117.433 115.700 -0.031 0.000 2.509 100 S HA 0.763 5.228 4.470 -0.008 0.000 0.297 100 S C -0.555 174.076 174.600 0.051 0.000 1.118 100 S CA -0.683 57.560 58.200 0.072 0.000 1.074 100 S CB 2.135 65.411 63.200 0.128 0.000 1.038 100 S HN 0.433 nan 8.310 nan 0.000 0.498 101 V N 1.023 120.958 119.914 0.035 0.000 3.040 101 V HA 0.919 5.034 4.120 -0.008 0.000 0.312 101 V C -1.269 174.864 176.094 0.065 0.000 1.115 101 V CA -0.846 61.469 62.300 0.026 0.000 0.998 101 V CB 1.890 33.692 31.823 -0.035 0.000 1.042 101 V HN 0.785 nan 8.190 nan 0.000 0.433 102 Q N 1.187 121.050 119.800 0.106 0.000 2.345 102 Q HA 0.859 5.194 4.340 -0.008 0.000 0.275 102 Q C -0.403 175.698 176.000 0.168 0.000 1.063 102 Q CA 0.602 56.496 55.803 0.152 0.000 0.819 102 Q CB 2.013 30.826 28.738 0.125 0.000 1.356 102 Q HN 2.165 nan 8.270 nan 0.000 0.418 103 G N 2.068 110.993 108.800 0.208 0.000 2.332 103 G HA2 0.179 4.134 3.960 -0.008 0.000 0.265 103 G HA3 0.179 4.134 3.960 -0.008 0.000 0.265 103 G C -3.048 171.988 174.900 0.227 0.000 1.329 103 G CA -0.295 44.919 45.100 0.191 0.000 0.949 103 G HN 0.600 nan 8.290 nan 0.000 0.476 104 P HA 0.406 nan 4.420 nan 0.000 0.285 104 P C -1.741 175.692 177.300 0.221 0.000 1.259 104 P CA -0.050 63.162 63.100 0.186 0.000 0.794 104 P CB 1.206 32.974 31.700 0.114 0.000 0.940 105 Y N 4.113 124.478 120.300 0.108 0.000 2.363 105 Y HA 0.428 4.973 4.550 -0.008 0.000 0.325 105 Y C -1.035 174.920 175.900 0.092 0.000 0.984 105 Y CA -0.835 57.318 58.100 0.088 0.000 1.248 105 Y CB 0.896 39.400 38.460 0.073 0.000 1.116 105 Y HN 0.158 nan 8.280 nan 0.000 0.470 106 L N 5.796 126.976 121.223 -0.073 0.000 2.305 106 L HA 0.321 4.656 4.340 -0.008 0.000 0.284 106 L C 1.245 177.963 176.870 -0.254 0.000 1.013 106 L CA -0.548 54.146 54.840 -0.245 0.000 0.819 106 L CB 1.926 43.575 42.059 -0.684 0.000 1.227 106 L HN 0.744 nan 8.230 nan 0.000 0.417 107 T N -1.577 112.977 114.554 0.000 0.000 2.929 107 T HA -0.205 4.140 4.350 -0.008 0.000 0.271 107 T C 1.278 175.978 174.700 -0.000 0.000 1.085 107 T CA 1.383 63.529 62.100 0.077 0.000 1.125 107 T CB -0.387 68.574 68.868 0.154 0.000 0.874 107 T HN 0.688 nan 8.240 nan 0.000 0.494 108 Y N 1.548 121.840 120.300 -0.013 0.000 2.449 108 Y HA 0.533 5.079 4.550 -0.007 0.000 0.254 108 Y C 0.370 176.251 175.900 -0.032 0.000 1.140 108 Y CA -0.961 57.123 58.100 -0.028 0.000 1.272 108 Y CB -0.009 38.428 38.460 -0.038 0.000 1.114 108 Y HN 0.568 nan 8.280 nan 0.000 0.525 109 E N -0.965 119.047 120.200 -0.313 0.000 2.396 109 E HA 0.206 4.552 4.350 -0.008 0.000 0.280 109 E C -1.776 174.673 176.600 -0.252 0.000 1.065 109 E CA -1.026 55.258 56.400 -0.194 0.000 0.831 109 E CB 0.699 30.338 29.700 -0.101 0.000 1.272 109 E HN -0.079 nan 8.360 nan 0.000 0.443 110 D N 1.108 121.400 120.400 -0.181 0.000 2.382 110 D HA 0.333 4.969 4.640 -0.008 0.000 0.240 110 D C -0.183 175.985 176.300 -0.220 0.000 1.146 110 D CA 0.462 54.327 54.000 -0.225 0.000 0.897 110 D CB 1.203 41.886 40.800 -0.194 0.000 1.197 110 D HN 0.543 nan 8.370 nan 0.000 0.432 111 S N -0.353 115.177 115.700 -0.283 0.000 2.638 111 S HA 0.714 5.179 4.470 -0.008 0.000 0.274 111 S C -1.220 173.186 174.600 -0.323 0.000 1.157 111 S CA -0.978 57.108 58.200 -0.189 0.000 0.826 111 S CB 0.975 64.107 63.200 -0.113 0.000 1.139 111 S HN 0.217 nan 8.310 nan 0.000 0.474 112 F N 0.611 120.546 119.950 -0.026 0.000 2.467 112 F HA 0.684 5.206 4.527 -0.009 0.000 0.336 112 F C -0.541 175.272 175.800 0.022 0.000 1.123 112 F CA -0.649 57.347 58.000 -0.006 0.000 0.964 112 F CB 1.586 40.585 39.000 -0.002 0.000 1.136 112 F HN 0.445 nan 8.300 nan 0.000 0.447 113 L N 2.801 124.133 121.223 0.182 0.000 2.334 113 L HA 0.790 5.126 4.340 -0.008 0.000 0.270 113 L C 0.045 177.001 176.870 0.142 0.000 1.018 113 L CA -0.822 54.112 54.840 0.156 0.000 0.811 113 L CB 1.498 43.646 42.059 0.149 0.000 1.271 113 L HN 0.660 nan 8.230 nan 0.000 0.443 114 A N 2.132 125.027 122.820 0.126 0.000 2.354 114 A HA 0.611 4.927 4.320 -0.008 0.000 0.269 114 A C -0.233 177.412 177.584 0.101 0.000 1.109 114 A CA -0.285 51.819 52.037 0.112 0.000 0.800 114 A CB -0.154 18.905 19.000 0.099 0.000 1.045 114 A HN 0.615 nan 8.150 nan 0.000 0.489 115 I N 2.848 123.484 120.570 0.110 0.000 2.301 115 I HA 0.127 4.293 4.170 -0.008 0.000 0.292 115 I C 1.436 177.608 176.117 0.093 0.000 1.046 115 I CA -0.017 61.342 61.300 0.099 0.000 1.282 115 I CB 1.234 39.298 38.000 0.107 0.000 1.409 115 I HN 0.879 nan 8.210 nan 0.000 0.484 116 T N 1.397 115.994 114.554 0.071 0.000 3.081 116 T HA 0.411 4.756 4.350 -0.008 0.000 0.255 116 T C 0.793 175.527 174.700 0.057 0.000 1.113 116 T CA 0.241 62.382 62.100 0.069 0.000 1.082 116 T CB 0.341 69.250 68.868 0.069 0.000 0.939 116 T HN 0.840 nan 8.240 nan 0.000 0.506 117 G N -1.294 107.526 108.800 0.033 0.000 2.359 117 G HA2 0.497 4.452 3.960 -0.008 0.000 0.293 117 G HA3 0.497 4.452 3.960 -0.008 0.000 0.293 117 G C -0.633 174.209 174.900 -0.096 0.000 1.300 117 G CA -0.331 44.771 45.100 0.003 0.000 0.888 117 G HN 0.872 nan 8.290 nan 0.000 0.541 118 G N -1.747 106.970 108.800 -0.139 0.000 2.619 118 G HA2 1.044 5.000 3.960 -0.008 0.000 0.305 118 G HA3 1.044 5.000 3.960 -0.008 0.000 0.305 118 G C -0.755 174.000 174.900 -0.243 0.000 1.330 118 G CA 0.811 45.702 45.100 -0.348 0.000 0.789 118 G HN 2.260 nan 8.290 nan 0.000 0.487 119 A N -2.231 120.436 122.820 -0.256 0.000 2.569 119 A HA 1.066 5.381 4.320 -0.008 0.000 0.290 119 A C 0.813 178.435 177.584 0.062 0.000 1.136 119 A CA 0.705 52.725 52.037 -0.027 0.000 0.710 119 A CB 0.990 20.045 19.000 0.091 0.000 1.303 119 A HN 2.763 nan 8.150 nan 0.000 0.413 120 G N -0.123 108.711 108.800 0.055 0.000 2.556 120 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.283 120 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.283 120 G C 1.191 176.040 174.900 -0.085 0.000 1.177 120 G CA 1.374 46.487 45.100 0.022 0.000 0.978 120 G HN 2.243 nan 8.290 nan 0.000 0.554 121 I N -2.002 118.429 120.570 -0.232 0.000 2.756 121 I HA 0.205 4.371 4.170 -0.008 0.000 0.262 121 I C 2.126 177.926 176.117 -0.529 0.000 1.225 121 I CA 1.975 63.008 61.300 -0.444 0.000 1.472 121 I CB -0.309 37.341 38.000 -0.584 0.000 1.094 121 I HN 0.217 nan 8.210 nan 0.000 0.454 122 F N 1.438 121.282 119.950 -0.176 0.000 2.727 122 F HA 0.296 4.821 4.527 -0.003 0.000 0.302 122 F C 1.258 176.951 175.800 -0.178 0.000 1.097 122 F CA -0.510 57.349 58.000 -0.235 0.000 1.330 122 F CB -0.527 38.272 39.000 -0.336 0.000 1.084 122 F HN 0.045 nan 8.300 nan 0.000 0.578 123 E N 1.150 121.348 120.200 -0.004 0.000 2.608 123 E HA 0.031 4.377 4.350 -0.008 0.000 0.259 123 E C 1.425 178.030 176.600 0.008 0.000 0.951 123 E CA 1.153 57.549 56.400 -0.006 0.000 0.945 123 E CB 0.476 30.170 29.700 -0.010 0.000 0.916 123 E HN 0.587 nan 8.360 nan 0.000 0.477 124 G N 2.984 111.801 108.800 0.028 0.000 2.184 124 G HA2 -0.348 3.608 3.960 -0.008 0.000 0.264 124 G HA3 -0.348 3.608 3.960 -0.008 0.000 0.264 124 G C 0.485 175.462 174.900 0.127 0.000 0.975 124 G CA 0.574 45.716 45.100 0.070 0.000 0.642 124 G HN 0.955 nan 8.290 nan 0.000 0.536 125 A N -0.136 122.726 122.820 0.069 0.000 2.565 125 A HA 0.569 4.884 4.320 -0.008 0.000 0.237 125 A C 0.100 177.775 177.584 0.153 0.000 1.053 125 A CA 1.244 53.307 52.037 0.043 0.000 0.755 125 A CB -0.102 18.878 19.000 -0.034 0.000 0.980 125 A HN 2.000 nan 8.150 nan 0.000 0.506 126 Y N -0.717 119.582 120.300 -0.003 0.000 2.744 126 Y HA 0.775 5.318 4.550 -0.011 0.000 0.330 126 Y C 0.332 176.254 175.900 0.036 0.000 1.263 126 Y CA -0.573 57.535 58.100 0.013 0.000 1.065 126 Y CB 0.436 38.903 38.460 0.011 0.000 1.306 126 Y HN 1.993 nan 8.280 nan 0.000 0.459 127 G N 0.771 109.690 108.800 0.198 0.000 2.342 127 G HA2 0.308 4.263 3.960 -0.008 0.000 0.220 127 G HA3 0.308 4.263 3.960 -0.008 0.000 0.220 127 G C -1.859 173.124 174.900 0.139 0.000 1.243 127 G CA -0.380 44.785 45.100 0.110 0.000 1.083 127 G HN 1.270 nan 8.290 nan 0.000 0.500 128 Q N -1.648 118.248 119.800 0.160 0.000 2.484 128 Q HA 0.800 5.135 4.340 -0.008 0.000 0.285 128 Q C -1.450 174.702 176.000 0.253 0.000 1.097 128 Q CA -1.109 54.816 55.803 0.203 0.000 0.802 128 Q CB 2.863 31.719 28.738 0.196 0.000 1.444 128 Q HN 1.673 nan 8.270 nan 0.000 0.429 129 V N 0.786 120.790 119.914 0.150 0.000 2.588 129 V HA 0.459 4.574 4.120 -0.008 0.000 0.304 129 V C -1.186 174.833 176.094 -0.125 0.000 1.042 129 V CA -0.712 61.491 62.300 -0.162 0.000 0.877 129 V CB 1.862 33.211 31.823 -0.790 0.000 0.996 129 V HN 0.833 nan 8.190 nan 0.000 0.425 130 K N 6.247 126.484 120.400 -0.273 0.000 2.234 130 K HA 0.480 4.795 4.320 -0.008 0.000 0.282 130 K C -1.112 175.169 176.600 -0.532 0.000 1.039 130 K CA -0.526 55.365 56.287 -0.661 0.000 0.928 130 K CB 1.199 33.373 32.500 -0.544 0.000 1.039 130 K HN 0.786 nan 8.250 nan 0.000 0.470 131 L N 4.980 125.883 121.223 -0.534 0.000 2.305 131 L HA 0.298 4.634 4.340 -0.008 0.000 0.284 131 L C -1.069 175.492 176.870 -0.514 0.000 1.013 131 L CA -0.471 54.007 54.840 -0.604 0.000 0.819 131 L CB 1.292 43.078 42.059 -0.455 0.000 1.227 131 L HN 0.729 nan 8.230 nan 0.000 0.417 132 Q N 4.821 124.336 119.800 -0.474 0.000 2.333 132 Q HA 0.342 4.678 4.340 -0.008 0.000 0.265 132 Q C -1.170 174.695 176.000 -0.225 0.000 0.989 132 Q CA -0.835 54.815 55.803 -0.256 0.000 0.842 132 Q CB 2.272 30.974 28.738 -0.060 0.000 1.262 132 Q HN 0.525 nan 8.270 nan 0.000 0.451 133 Q N 2.915 122.598 119.800 -0.194 0.000 2.295 133 Q HA 0.203 4.538 4.340 -0.008 0.000 0.259 133 Q C 0.388 176.366 176.000 -0.037 0.000 0.976 133 Q CA 0.230 55.954 55.803 -0.133 0.000 0.923 133 Q CB 1.410 30.070 28.738 -0.130 0.000 1.185 133 Q HN 0.722 nan 8.270 nan 0.000 0.410 134 L N 0.818 122.048 121.223 0.012 0.000 2.541 134 L HA 0.309 4.644 4.340 -0.008 0.000 0.187 134 L C 0.253 177.157 176.870 0.057 0.000 1.098 134 L CA 0.244 55.108 54.840 0.040 0.000 0.846 134 L CB 0.485 42.586 42.059 0.070 0.000 1.151 134 L HN 0.189 nan 8.230 nan 0.000 0.492 135 V N -0.627 119.332 119.914 0.075 0.000 2.612 135 V HA 0.274 4.389 4.120 -0.008 0.000 0.301 135 V C -1.429 174.739 176.094 0.123 0.000 1.059 135 V CA -0.700 61.655 62.300 0.092 0.000 0.886 135 V CB 1.993 33.851 31.823 0.059 0.000 1.007 135 V HN 0.038 nan 8.190 nan 0.000 0.426 136 Y N 7.765 128.094 120.300 0.048 0.000 2.335 136 Y HA 0.553 5.098 4.550 -0.008 0.000 0.331 136 Y C -1.372 174.564 175.900 0.060 0.000 1.094 136 Y CA -1.403 56.736 58.100 0.064 0.000 1.253 136 Y CB 1.633 40.146 38.460 0.090 0.000 1.203 136 Y HN 0.525 nan 8.280 nan 0.000 0.508 137 P HA 0.183 nan 4.420 nan 0.000 0.239 137 P C -0.086 177.039 177.300 -0.292 0.000 1.880 137 P CA -0.081 62.528 63.100 -0.819 0.000 1.088 137 P CB 0.137 31.191 31.700 -1.076 0.000 1.721 138 T N -3.430 111.053 114.554 -0.118 0.000 2.955 138 T HA 0.283 4.629 4.350 -0.008 0.000 0.251 138 T C 0.508 175.231 174.700 0.038 0.000 1.002 138 T CA 0.045 62.126 62.100 -0.032 0.000 0.970 138 T CB 0.266 69.125 68.868 -0.015 0.000 1.091 138 T HN 0.033 nan 8.240 nan 0.000 0.495 139 K N 0.901 121.337 120.400 0.061 0.000 2.565 139 K HA 0.673 4.989 4.320 -0.008 0.000 0.249 139 K C -2.007 174.671 176.600 0.130 0.000 0.958 139 K CA -0.620 55.742 56.287 0.125 0.000 0.806 139 K CB 2.396 34.961 32.500 0.108 0.000 1.194 139 K HN -0.000 nan 8.250 nan 0.000 0.434 140 L N 2.346 123.679 121.223 0.183 0.000 2.371 140 L HA 0.620 4.955 4.340 -0.008 0.000 0.262 140 L C -1.209 175.751 176.870 0.149 0.000 1.006 140 L CA -0.759 54.120 54.840 0.065 0.000 0.818 140 L CB 1.408 43.439 42.059 -0.047 0.000 1.354 140 L HN 0.538 nan 8.230 nan 0.000 0.415 141 F N 1.312 121.086 119.950 -0.294 0.000 2.556 141 F HA 0.712 5.235 4.527 -0.008 0.000 0.314 141 F C -1.546 173.955 175.800 -0.499 0.000 1.106 141 F CA -0.726 57.038 58.000 -0.392 0.000 0.911 141 F CB 1.334 40.079 39.000 -0.425 0.000 1.190 141 F HN 0.265 nan 8.300 nan 0.000 0.448 142 Y N 2.282 121.956 120.300 -1.043 0.000 2.462 142 Y HA 0.589 5.134 4.550 -0.008 0.000 0.346 142 Y C -0.286 174.906 175.900 -1.180 0.000 0.976 142 Y CA -1.115 56.408 58.100 -0.962 0.000 1.044 142 Y CB 2.436 40.479 38.460 -0.694 0.000 1.230 142 Y HN 0.487 nan 8.280 nan 0.000 0.455 143 T N 3.865 117.951 114.554 -0.781 0.000 2.833 143 T HA 0.435 4.780 4.350 -0.008 0.000 0.297 143 T C -0.942 173.287 174.700 -0.785 0.000 1.015 143 T CA -0.651 61.029 62.100 -0.700 0.000 0.963 143 T CB -0.083 68.428 68.868 -0.595 0.000 0.955 143 T HN 0.240 nan 8.240 nan 0.000 0.449 144 F N 2.623 122.226 119.950 -0.579 0.000 2.424 144 F HA 0.317 4.840 4.527 -0.007 0.000 0.356 144 F C 0.159 175.625 175.800 -0.556 0.000 1.110 144 F CA -0.827 56.892 58.000 -0.470 0.000 1.161 144 F CB 0.450 39.208 39.000 -0.403 0.000 1.115 144 F HN 0.563 nan 8.300 nan 0.000 0.507 145 Y N 4.629 124.966 120.300 0.061 0.000 2.714 145 Y HA 0.313 4.857 4.550 -0.009 0.000 0.333 145 Y C -0.010 175.870 175.900 -0.033 0.000 1.220 145 Y CA -0.533 57.577 58.100 0.017 0.000 1.513 145 Y CB -0.243 38.228 38.460 0.018 0.000 1.435 145 Y HN 0.352 nan 8.280 nan 0.000 0.489 146 L N 4.378 125.603 121.223 0.003 0.000 2.315 146 L HA 0.258 4.593 4.340 -0.008 0.000 0.283 146 L C -0.009 176.750 176.870 -0.184 0.000 1.089 146 L CA 0.047 54.831 54.840 -0.093 0.000 0.833 146 L CB 0.425 42.422 42.059 -0.104 0.000 1.170 146 L HN 0.462 nan 8.230 nan 0.000 0.442 147 K N 1.510 121.676 120.400 -0.390 0.000 2.221 147 K HA 0.662 4.977 4.320 -0.008 0.000 0.243 147 K C 0.724 176.977 176.600 -0.578 0.000 0.968 147 K CA -0.201 55.725 56.287 -0.601 0.000 0.846 147 K CB 1.858 33.731 32.500 -1.046 0.000 1.141 147 K HN 0.649 nan 8.250 nan 0.000 0.434 148 G N 0.570 109.206 108.800 -0.274 0.000 2.175 148 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.244 148 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.244 148 G C 0.052 174.953 174.900 0.002 0.000 0.982 148 G CA -0.321 44.792 45.100 0.023 0.000 0.641 148 G HN 0.347 nan 8.290 nan 0.000 0.527 149 L N 0.437 121.623 121.223 -0.063 0.000 2.461 149 L HA 0.443 4.778 4.340 -0.008 0.000 0.272 149 L C 2.080 178.914 176.870 -0.059 0.000 1.197 149 L CA 0.256 55.054 54.840 -0.071 0.000 0.836 149 L CB 0.642 42.631 42.059 -0.116 0.000 1.105 149 L HN 0.213 nan 8.230 nan 0.000 0.477 150 A N 3.083 125.864 122.820 -0.065 0.000 1.930 150 A HA -0.028 4.287 4.320 -0.008 0.000 0.217 150 A C 0.865 178.411 177.584 -0.063 0.000 1.175 150 A CA 1.053 53.059 52.037 -0.052 0.000 0.627 150 A CB -0.191 18.779 19.000 -0.051 0.000 0.815 150 A HN 0.847 nan 8.150 nan 0.000 0.443 151 N N -0.239 118.406 118.700 -0.092 0.000 2.509 151 N HA 0.267 5.002 4.740 -0.008 0.000 0.280 151 N C -1.727 173.717 175.510 -0.110 0.000 1.306 151 N CA -0.685 52.310 53.050 -0.092 0.000 0.782 151 N CB 0.816 39.247 38.487 -0.094 0.000 1.493 151 N HN 0.078 nan 8.380 nan 0.000 0.498 152 D N 0.990 121.334 120.400 -0.094 0.000 2.414 152 D HA 0.156 4.791 4.640 -0.008 0.000 0.242 152 D C 0.455 176.668 176.300 -0.144 0.000 1.129 152 D CA 0.084 54.023 54.000 -0.101 0.000 0.885 152 D CB 0.941 41.697 40.800 -0.072 0.000 1.198 152 D HN 0.258 nan 8.370 nan 0.000 0.437 153 L N 3.446 124.568 121.223 -0.169 0.000 2.514 153 L HA 0.082 4.417 4.340 -0.008 0.000 0.280 153 L C -1.580 175.165 176.870 -0.207 0.000 1.223 153 L CA -1.221 53.474 54.840 -0.241 0.000 0.864 153 L CB -0.296 41.631 42.059 -0.221 0.000 1.118 153 L HN 0.189 nan 8.230 nan 0.000 0.494 154 P HA -0.012 nan 4.420 nan 0.000 0.266 154 P C 0.772 177.993 177.300 -0.132 0.000 1.195 154 P CA -0.112 62.876 63.100 -0.188 0.000 0.768 154 P CB 0.783 32.316 31.700 -0.278 0.000 0.838 155 L N 1.833 123.023 121.223 -0.055 0.000 2.191 155 L HA -0.186 4.149 4.340 -0.008 0.000 0.212 155 L C 2.403 179.272 176.870 -0.002 0.000 1.103 155 L CA 1.702 56.528 54.840 -0.023 0.000 0.769 155 L CB -0.800 41.259 42.059 -0.001 0.000 0.908 155 L HN 0.533 nan 8.230 nan 0.000 0.438 156 E N 0.518 120.727 120.200 0.015 0.000 2.409 156 E HA -0.174 4.171 4.350 -0.008 0.000 0.198 156 E C 1.769 178.402 176.600 0.056 0.000 1.024 156 E CA 0.827 57.262 56.400 0.059 0.000 0.861 156 E CB -0.082 29.689 29.700 0.118 0.000 0.788 156 E HN 0.558 nan 8.360 nan 0.000 0.521 157 L N 0.854 122.070 121.223 -0.013 0.000 2.693 157 L HA 0.150 4.485 4.340 -0.008 0.000 0.235 157 L C 1.425 178.307 176.870 0.019 0.000 1.127 157 L CA 0.728 55.571 54.840 0.004 0.000 0.914 157 L CB 0.497 42.483 42.059 -0.123 0.000 1.193 157 L HN 0.242 nan 8.230 nan 0.000 0.502 158 T N -3.832 110.727 114.554 0.008 0.000 3.200 158 T HA 0.228 4.574 4.350 -0.008 0.000 0.284 158 T C 0.938 175.660 174.700 0.037 0.000 1.009 158 T CA -0.144 61.963 62.100 0.011 0.000 0.907 158 T CB 0.235 69.090 68.868 -0.021 0.000 1.120 158 T HN 0.106 nan 8.240 nan 0.000 0.534 159 G N 1.674 110.509 108.800 0.057 0.000 2.391 159 G HA2 0.318 4.273 3.960 -0.008 0.000 0.234 159 G HA3 0.318 4.273 3.960 -0.008 0.000 0.234 159 G C 0.154 175.103 174.900 0.081 0.000 1.284 159 G CA -0.290 44.850 45.100 0.067 0.000 0.873 159 G HN 0.353 nan 8.290 nan 0.000 0.549 160 T N 4.895 119.490 114.554 0.069 0.000 2.765 160 T HA 0.122 4.468 4.350 -0.008 0.000 0.275 160 T C -1.474 173.289 174.700 0.105 0.000 1.007 160 T CA -0.049 62.097 62.100 0.076 0.000 1.175 160 T CB 0.500 69.401 68.868 0.056 0.000 0.993 160 T HN 0.483 nan 8.240 nan 0.000 0.510 161 P HA 0.232 nan 4.420 nan 0.000 0.274 161 P C -0.366 177.011 177.300 0.128 0.000 1.231 161 P CA -0.552 62.663 63.100 0.193 0.000 0.790 161 P CB 0.552 32.425 31.700 0.287 0.000 0.951 162 V N 3.990 123.994 119.914 0.151 0.000 2.521 162 V HA 0.083 4.198 4.120 -0.008 0.000 0.286 162 V C -1.832 174.253 176.094 -0.014 0.000 1.034 162 V CA -1.039 61.295 62.300 0.057 0.000 1.045 162 V CB -0.214 31.619 31.823 0.016 0.000 0.974 162 V HN 0.582 nan 8.190 nan 0.000 0.480 163 P HA 0.175 nan 4.420 nan 0.000 0.267 163 P C -2.430 174.756 177.300 -0.190 0.000 1.205 163 P CA -0.969 62.050 63.100 -0.136 0.000 0.765 163 P CB -0.169 31.489 31.700 -0.070 0.000 0.828 164 P HA 0.088 nan 4.420 nan 0.000 0.271 164 P C -0.517 176.717 177.300 -0.110 0.000 1.216 164 P CA 0.237 63.167 63.100 -0.282 0.000 0.771 164 P CB 0.665 32.090 31.700 -0.459 0.000 0.864 165 S N 1.258 116.926 115.700 -0.053 0.000 2.643 165 S HA 0.322 4.788 4.470 -0.008 0.000 0.270 165 S C 0.743 175.333 174.600 -0.018 0.000 1.166 165 S CA -0.885 57.293 58.200 -0.037 0.000 0.815 165 S CB 1.488 64.659 63.200 -0.047 0.000 1.139 165 S HN 0.256 nan 8.310 nan 0.000 0.472 166 K N 0.002 120.395 120.400 -0.012 0.000 2.280 166 K HA -0.043 4.272 4.320 -0.008 0.000 0.202 166 K C 0.266 176.851 176.600 -0.025 0.000 1.047 166 K CA 1.425 57.709 56.287 -0.005 0.000 0.942 166 K CB -0.242 32.259 32.500 0.002 0.000 0.739 166 K HN 0.503 nan 8.250 nan 0.000 0.457 167 D N 0.864 121.238 120.400 -0.043 0.000 2.349 167 D HA 0.006 4.641 4.640 -0.008 0.000 0.215 167 D C 0.534 176.776 176.300 -0.097 0.000 1.016 167 D CA 0.041 54.006 54.000 -0.059 0.000 0.870 167 D CB -0.166 40.603 40.800 -0.052 0.000 0.917 167 D HN 0.204 nan 8.370 nan 0.000 0.524 168 I N -0.361 120.129 120.570 -0.133 0.000 2.872 168 I HA 0.117 4.282 4.170 -0.008 0.000 0.291 168 I C 0.098 176.072 176.117 -0.238 0.000 1.216 168 I CA 0.159 61.318 61.300 -0.236 0.000 1.424 168 I CB 0.557 38.307 38.000 -0.417 0.000 1.351 168 I HN -0.290 nan 8.210 nan 0.000 0.592 169 E N 4.578 124.615 120.200 -0.272 0.000 2.343 169 E HA 0.460 4.805 4.350 -0.008 0.000 0.278 169 E C -2.651 173.750 176.600 -0.330 0.000 0.910 169 E CA -1.671 54.577 56.400 -0.254 0.000 0.757 169 E CB 1.645 31.244 29.700 -0.169 0.000 1.218 169 E HN 0.517 nan 8.360 nan 0.000 0.435 170 P HA 0.125 nan 4.420 nan 0.000 0.269 170 P C -0.491 176.637 177.300 -0.288 0.000 1.209 170 P CA -0.271 62.511 63.100 -0.531 0.000 0.776 170 P CB 0.367 31.454 31.700 -1.021 0.000 0.876 171 A N 4.713 127.413 122.820 -0.201 0.000 2.565 171 A HA 0.096 4.411 4.320 -0.008 0.000 0.237 171 A C -1.125 176.408 177.584 -0.085 0.000 1.053 171 A CA -0.498 51.476 52.037 -0.105 0.000 0.755 171 A CB -1.154 17.815 19.000 -0.052 0.000 0.980 171 A HN 0.417 nan 8.150 nan 0.000 0.506 172 P HA -0.171 nan 4.420 nan 0.000 0.216 172 P C 0.874 178.162 177.300 -0.020 0.000 1.150 172 P CA 1.600 64.676 63.100 -0.041 0.000 0.843 172 P CB 0.164 31.845 31.700 -0.032 0.000 0.787 173 E N -0.399 119.794 120.200 -0.012 0.000 2.118 173 E HA -0.149 4.196 4.350 -0.008 0.000 0.195 173 E C 2.084 178.691 176.600 0.011 0.000 0.992 173 E CA 1.656 58.057 56.400 0.002 0.000 0.804 173 E CB -1.178 28.527 29.700 0.007 0.000 0.741 173 E HN 0.219 nan 8.360 nan 0.000 0.458 174 A N 0.689 123.524 122.820 0.025 0.000 1.898 174 A HA -0.097 4.218 4.320 -0.008 0.000 0.214 174 A C 2.063 179.735 177.584 0.147 0.000 1.183 174 A CA 1.339 53.436 52.037 0.099 0.000 0.622 174 A CB -0.322 18.780 19.000 0.171 0.000 0.824 174 A HN 0.124 nan 8.150 nan 0.000 0.444 175 K N -0.156 120.292 120.400 0.079 0.000 2.097 175 K HA -0.079 4.236 4.320 -0.008 0.000 0.206 175 K C 1.775 178.405 176.600 0.049 0.000 1.049 175 K CA 1.228 57.569 56.287 0.089 0.000 0.933 175 K CB -0.237 32.268 32.500 0.008 0.000 0.717 175 K HN 0.376 nan 8.250 nan 0.000 0.442 176 A N 0.616 123.448 122.820 0.020 0.000 2.238 176 A HA 0.134 4.449 4.320 -0.008 0.000 0.208 176 A C 0.758 178.343 177.584 0.002 0.000 1.177 176 A CA 0.250 52.294 52.037 0.011 0.000 0.804 176 A CB -0.331 18.672 19.000 0.006 0.000 0.823 176 A HN 0.487 nan 8.150 nan 0.000 0.482 177 L N -0.272 120.937 121.223 -0.023 0.000 3.717 177 L HA -0.185 4.151 4.340 -0.008 0.000 0.414 177 L C -0.597 176.261 176.870 -0.020 0.000 1.228 177 L CA 0.098 54.895 54.840 -0.073 0.000 0.918 177 L CB -2.036 39.990 42.059 -0.055 0.000 1.865 177 L HN 0.451 nan 8.230 nan 0.000 0.922 178 E N -0.213 119.984 120.200 -0.005 0.000 2.373 178 E HA 0.100 4.445 4.350 -0.008 0.000 0.267 178 E C -1.279 175.332 176.600 0.018 0.000 1.032 178 E CA -1.646 54.762 56.400 0.013 0.000 0.889 178 E CB 0.372 30.080 29.700 0.013 0.000 0.984 178 E HN 0.011 nan 8.360 nan 0.000 0.425 179 P HA -0.271 nan 4.420 nan 0.000 0.219 179 P C 1.447 178.772 177.300 0.042 0.000 1.158 179 P CA 2.291 65.418 63.100 0.045 0.000 0.895 179 P CB 0.038 31.763 31.700 0.042 0.000 0.792 180 S N -2.084 113.636 115.700 0.034 0.000 2.515 180 S HA 0.028 4.493 4.470 -0.008 0.000 0.231 180 S C 1.805 176.429 174.600 0.040 0.000 0.987 180 S CA 1.029 59.252 58.200 0.037 0.000 0.936 180 S CB -1.133 62.085 63.200 0.030 0.000 0.766 180 S HN 0.245 nan 8.310 nan 0.000 0.528 181 G N 0.843 109.661 108.800 0.029 0.000 3.324 181 G HA2 0.466 4.422 3.960 -0.008 0.000 0.251 181 G HA3 0.466 4.422 3.960 -0.008 0.000 0.251 181 G C 0.068 174.974 174.900 0.010 0.000 1.072 181 G CA 0.312 45.430 45.100 0.030 0.000 0.787 181 G HN 0.769 nan 8.290 nan 0.000 0.537 182 V N -1.116 118.797 119.914 -0.001 0.000 3.001 182 V HA 0.798 4.914 4.120 -0.008 0.000 0.314 182 V C -0.031 176.119 176.094 0.093 0.000 1.099 182 V CA -1.680 60.599 62.300 -0.035 0.000 0.989 182 V CB 1.920 33.624 31.823 -0.197 0.000 1.040 182 V HN 0.285 nan 8.190 nan 0.000 0.434 183 I N 0.867 121.533 120.570 0.160 0.000 2.834 183 I HA 0.701 4.866 4.170 -0.008 0.000 0.305 183 I C 0.668 176.916 176.117 0.218 0.000 1.008 183 I CA -0.167 61.259 61.300 0.209 0.000 1.273 183 I CB 1.727 39.904 38.000 0.295 0.000 1.432 183 I HN 0.955 nan 8.210 nan 0.000 0.557 184 S N 3.569 119.341 115.700 0.120 0.000 2.531 184 S HA 0.151 4.617 4.470 -0.008 0.000 0.279 184 S C 0.470 175.094 174.600 0.041 0.000 1.305 184 S CA -0.287 57.960 58.200 0.078 0.000 1.058 184 S CB 0.098 63.305 63.200 0.012 0.000 0.899 184 S HN 0.921 nan 8.310 nan 0.000 0.493 185 N N 1.107 119.811 118.700 0.006 0.000 2.735 185 N HA -0.189 4.546 4.740 -0.008 0.000 0.248 185 N C -0.258 175.180 175.510 -0.119 0.000 1.083 185 N CA 1.173 54.150 53.050 -0.123 0.000 0.703 185 N CB -2.264 36.166 38.487 -0.095 0.000 1.005 185 N HN 0.947 nan 8.380 nan 0.000 0.550 186 Y N -0.841 119.470 120.300 0.017 0.000 2.903 186 Y HA 0.129 4.674 4.550 -0.009 0.000 0.338 186 Y C 0.900 176.803 175.900 0.006 0.000 1.265 186 Y CA -0.347 57.772 58.100 0.030 0.000 1.532 186 Y CB 0.072 38.544 38.460 0.018 0.000 1.293 186 Y HN 0.014 nan 8.280 nan 0.000 0.609 187 T N 5.467 120.069 114.554 0.080 0.000 2.884 187 T HA 0.171 4.517 4.350 -0.008 0.000 0.298 187 T C -0.185 174.515 174.700 0.000 0.000 0.998 187 T CA -0.517 61.568 62.100 -0.025 0.000 1.124 187 T CB 0.319 69.207 68.868 0.034 0.000 0.931 187 T HN 0.821 nan 8.240 nan 0.000 0.531 188 N N 0.000 118.647 118.700 -0.088 0.000 1.763 188 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 188 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 188 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667