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 1rpw_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.521 175.510 0.018 0.000 1.280 2 N CA 0.000 53.062 53.050 0.019 0.000 0.885 2 N CB 0.000 38.503 38.487 0.026 0.000 1.341 3 L N 2.095 123.324 121.223 0.010 0.000 2.035 3 L HA 0.310 4.650 4.340 -0.000 0.000 0.207 3 L C 2.500 179.373 176.870 0.005 0.000 1.173 3 L CA 1.332 56.171 54.840 -0.001 0.000 0.852 3 L CB -1.035 41.010 42.059 -0.023 0.000 0.946 3 L HN 0.738 nan 8.230 nan 0.000 0.483 4 K N -0.051 120.337 120.400 -0.020 0.000 2.032 4 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 4 K C 0.333 176.972 176.600 0.066 0.000 1.048 4 K CA 2.012 58.273 56.287 -0.043 0.000 0.927 4 K CB -0.270 32.185 32.500 -0.074 0.000 0.712 4 K HN 0.268 nan 8.250 nan 0.000 0.441 5 D N 0.302 120.741 120.400 0.066 0.000 2.841 5 D HA 0.029 4.669 4.640 -0.000 0.000 0.244 5 D C 0.473 176.818 176.300 0.076 0.000 1.228 5 D CA 0.421 54.472 54.000 0.086 0.000 0.872 5 D CB 0.610 41.447 40.800 0.062 0.000 1.082 5 D HN 0.155 nan 8.370 nan 0.000 0.457 6 K N -0.561 119.891 120.400 0.086 0.000 2.556 6 K HA 0.207 4.527 4.320 -0.000 0.000 0.201 6 K C 1.492 178.142 176.600 0.083 0.000 1.423 6 K CA -0.070 56.258 56.287 0.068 0.000 1.010 6 K CB 0.437 32.967 32.500 0.050 0.000 1.409 6 K HN -0.092 nan 8.250 nan 0.000 0.538 7 I N 1.621 122.268 120.570 0.129 0.000 2.110 7 I HA -0.208 3.962 4.170 -0.000 0.000 0.236 7 I C 2.036 178.235 176.117 0.136 0.000 1.068 7 I CA 1.366 62.761 61.300 0.158 0.000 1.333 7 I CB -0.905 37.285 38.000 0.316 0.000 1.054 7 I HN 0.164 nan 8.210 nan 0.000 0.402 8 L N 0.651 122.007 121.223 0.221 0.000 2.085 8 L HA -0.270 4.070 4.340 -0.000 0.000 0.218 8 L C 2.571 179.480 176.870 0.065 0.000 1.080 8 L CA 1.852 56.777 54.840 0.141 0.000 0.776 8 L CB -1.164 41.013 42.059 0.196 0.000 0.891 8 L HN 0.376 nan 8.230 nan 0.000 0.437 9 G N -0.800 108.041 108.800 0.067 0.000 2.484 9 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 9 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 9 G C 1.512 176.425 174.900 0.020 0.000 1.219 9 G CA 0.918 46.044 45.100 0.044 0.000 0.791 9 G HN 0.211 nan 8.290 nan 0.000 0.550 10 V N 1.915 121.836 119.914 0.011 0.000 2.380 10 V HA -0.182 3.938 4.120 -0.000 0.000 0.251 10 V C 3.295 179.342 176.094 -0.080 0.000 1.063 10 V CA 2.061 64.349 62.300 -0.021 0.000 1.055 10 V CB -1.149 30.664 31.823 -0.017 0.000 0.657 10 V HN 0.524 nan 8.190 nan 0.000 0.455 11 A N 0.379 123.133 122.820 -0.110 0.000 1.834 11 A HA -0.317 4.003 4.320 -0.000 0.000 0.216 11 A C 2.331 179.788 177.584 -0.213 0.000 1.203 11 A CA 2.441 54.307 52.037 -0.285 0.000 0.621 11 A CB -0.742 18.122 19.000 -0.226 0.000 0.841 11 A HN 0.518 nan 8.150 nan 0.000 0.446 12 K N -0.835 119.568 120.400 0.006 0.000 2.127 12 K HA -0.288 4.032 4.320 -0.000 0.000 0.212 12 K C 2.019 178.676 176.600 0.095 0.000 1.050 12 K CA 2.011 58.371 56.287 0.122 0.000 0.929 12 K CB -0.183 32.360 32.500 0.072 0.000 0.715 12 K HN 0.479 nan 8.250 nan 0.000 0.457 13 E N 0.742 120.958 120.200 0.028 0.000 2.038 13 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 13 E C 2.080 178.693 176.600 0.022 0.000 1.000 13 E CA 1.515 57.931 56.400 0.027 0.000 0.803 13 E CB -0.133 29.571 29.700 0.007 0.000 0.750 13 E HN 0.437 nan 8.360 nan 0.000 0.448 14 L N -0.767 120.428 121.223 -0.048 0.000 2.240 14 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 14 L C 2.477 179.378 176.870 0.051 0.000 1.106 14 L CA 0.366 55.175 54.840 -0.052 0.000 0.793 14 L CB -0.400 41.567 42.059 -0.154 0.000 0.927 14 L HN 0.072 nan 8.230 nan 0.000 0.446 15 F N 0.203 120.198 119.950 0.074 0.000 2.234 15 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 15 F C 2.270 178.137 175.800 0.111 0.000 1.087 15 F CA 0.773 58.853 58.000 0.134 0.000 1.340 15 F CB 0.081 39.230 39.000 0.248 0.000 1.031 15 F HN 0.013 nan 8.300 nan 0.000 0.500 16 I N -0.342 120.382 120.570 0.257 0.000 2.385 16 I HA -0.205 3.965 4.170 -0.000 0.000 0.244 16 I C 2.353 178.539 176.117 0.115 0.000 1.089 16 I CA 0.779 62.169 61.300 0.151 0.000 1.410 16 I CB -0.441 37.621 38.000 0.103 0.000 1.117 16 I HN -0.060 nan 8.210 nan 0.000 0.429 17 K N 0.985 121.442 120.400 0.095 0.000 2.113 17 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 17 K C 0.537 177.179 176.600 0.071 0.000 1.047 17 K CA 1.265 57.593 56.287 0.069 0.000 0.928 17 K CB 0.177 32.705 32.500 0.046 0.000 0.716 17 K HN 0.345 nan 8.250 nan 0.000 0.446 18 N N -1.448 117.306 118.700 0.090 0.000 3.201 18 N HA 0.233 4.972 4.740 -0.000 0.000 0.344 18 N C 0.011 175.599 175.510 0.130 0.000 1.465 18 N CA -0.285 52.818 53.050 0.087 0.000 0.731 18 N CB 0.251 38.775 38.487 0.062 0.000 1.677 18 N HN 0.114 nan 8.380 nan 0.000 0.631 19 G N -0.724 108.148 108.800 0.120 0.000 2.494 19 G HA2 0.099 4.059 3.960 -0.000 0.000 0.270 19 G HA3 0.099 4.059 3.960 -0.000 0.000 0.270 19 G C 0.118 175.152 174.900 0.224 0.000 1.423 19 G CA 0.072 45.261 45.100 0.148 0.000 1.055 19 G HN 0.557 nan 8.290 nan 0.000 0.536 20 Y N -0.044 120.291 120.300 0.058 0.000 2.337 20 Y HA 0.010 4.560 4.550 -0.000 0.000 0.293 20 Y C 2.442 178.411 175.900 0.115 0.000 1.123 20 Y CA 1.894 59.989 58.100 -0.008 0.000 1.201 20 Y CB 0.181 38.472 38.460 -0.282 0.000 1.011 20 Y HN 0.366 nan 8.280 nan 0.000 0.545 21 N N 0.344 119.051 118.700 0.012 0.000 2.278 21 N HA -0.021 4.719 4.740 -0.000 0.000 0.181 21 N C 2.059 177.550 175.510 -0.031 0.000 1.023 21 N CA 1.079 54.096 53.050 -0.056 0.000 0.862 21 N CB -0.711 37.792 38.487 0.027 0.000 1.003 21 N HN 0.381 nan 8.380 nan 0.000 0.431 22 A N 0.585 123.417 122.820 0.019 0.000 2.054 22 A HA -0.134 4.186 4.320 -0.000 0.000 0.223 22 A C 1.443 179.026 177.584 -0.002 0.000 1.169 22 A CA 1.684 53.732 52.037 0.018 0.000 0.655 22 A CB -0.681 18.344 19.000 0.042 0.000 0.812 22 A HN 0.351 nan 8.150 nan 0.000 0.462 23 T N -1.392 113.159 114.554 -0.005 0.000 2.794 23 T HA 0.528 4.878 4.350 -0.000 0.000 0.280 23 T C -0.403 174.236 174.700 -0.103 0.000 0.987 23 T CA 0.300 62.364 62.100 -0.059 0.000 0.993 23 T CB 1.148 69.962 68.868 -0.090 0.000 0.939 23 T HN 0.305 nan 8.240 nan 0.000 0.449 24 T N 1.471 115.961 114.554 -0.105 0.000 2.883 24 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 24 T C 1.763 176.414 174.700 -0.082 0.000 1.117 24 T CA 0.189 62.235 62.100 -0.090 0.000 1.006 24 T CB 1.209 70.045 68.868 -0.054 0.000 1.191 24 T HN 0.833 nan 8.240 nan 0.000 0.508 25 T N 0.255 114.782 114.554 -0.046 0.000 2.721 25 T HA -0.073 4.276 4.350 -0.000 0.000 0.268 25 T C 2.111 176.801 174.700 -0.016 0.000 1.038 25 T CA 2.095 64.183 62.100 -0.019 0.000 1.145 25 T CB -1.245 67.638 68.868 0.026 0.000 0.858 25 T HN 0.799 nan 8.240 nan 0.000 0.459 26 G N 1.676 110.466 108.800 -0.017 0.000 2.514 26 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 26 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 26 G C 1.496 176.383 174.900 -0.021 0.000 1.198 26 G CA 0.986 46.079 45.100 -0.013 0.000 0.780 26 G HN 0.669 nan 8.290 nan 0.000 0.565 27 E N 0.197 120.375 120.200 -0.037 0.000 2.038 27 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 27 E C 2.580 179.151 176.600 -0.049 0.000 1.000 27 E CA 0.919 57.292 56.400 -0.044 0.000 0.803 27 E CB -0.244 29.420 29.700 -0.059 0.000 0.750 27 E HN 0.500 nan 8.360 nan 0.000 0.448 28 I N 0.970 121.496 120.570 -0.073 0.000 2.113 28 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 28 I C 2.491 178.596 176.117 -0.021 0.000 1.064 28 I CA 1.102 62.360 61.300 -0.071 0.000 1.320 28 I CB -0.541 37.403 38.000 -0.094 0.000 1.028 28 I HN 0.007 nan 8.210 nan 0.000 0.406 29 V N 0.984 120.896 119.914 -0.003 0.000 2.219 29 V HA -0.380 3.740 4.120 -0.000 0.000 0.248 29 V C 2.578 178.677 176.094 0.008 0.000 1.053 29 V CA 2.464 64.773 62.300 0.016 0.000 1.009 29 V CB -0.758 31.078 31.823 0.020 0.000 0.636 29 V HN 0.436 nan 8.190 nan 0.000 0.445 30 K N -0.443 119.957 120.400 0.000 0.000 2.044 30 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 30 K C 2.043 178.642 176.600 -0.001 0.000 1.049 30 K CA 2.135 58.421 56.287 -0.001 0.000 0.927 30 K CB -0.329 32.168 32.500 -0.004 0.000 0.713 30 K HN 0.327 nan 8.250 nan 0.000 0.443 31 L N 0.407 121.625 121.223 -0.007 0.000 2.465 31 L HA 0.035 4.375 4.340 -0.000 0.000 0.224 31 L C 1.427 178.297 176.870 0.001 0.000 1.145 31 L CA 1.370 56.207 54.840 -0.006 0.000 0.834 31 L CB 0.014 42.064 42.059 -0.015 0.000 0.944 31 L HN 0.083 nan 8.230 nan 0.000 0.451 32 S N -0.647 115.056 115.700 0.005 0.000 2.601 32 S HA 0.209 4.679 4.470 -0.000 0.000 0.244 32 S C -0.017 174.595 174.600 0.020 0.000 1.001 32 S CA -0.502 57.708 58.200 0.017 0.000 0.984 32 S CB -0.596 62.620 63.200 0.026 0.000 0.842 32 S HN 0.437 nan 8.310 nan 0.000 0.474 33 E N 1.480 121.688 120.200 0.014 0.000 1.839 33 E HA -0.134 4.216 4.350 -0.000 0.000 0.229 33 E C -0.110 176.500 176.600 0.017 0.000 1.512 33 E CA 0.812 57.220 56.400 0.013 0.000 0.767 33 E CB -1.144 28.563 29.700 0.011 0.000 0.942 33 E HN 0.377 nan 8.360 nan 0.000 0.301 34 S N -0.718 114.994 115.700 0.020 0.000 2.761 34 S HA 0.700 5.170 4.470 -0.000 0.000 0.290 34 S C -0.654 173.960 174.600 0.024 0.000 1.222 34 S CA -0.440 57.774 58.200 0.024 0.000 0.954 34 S CB 1.273 64.494 63.200 0.036 0.000 1.281 34 S HN 0.490 nan 8.310 nan 0.000 0.527 35 S N 0.430 116.148 115.700 0.030 0.000 2.806 35 S HA 0.584 5.054 4.470 -0.000 0.000 0.315 35 S C 0.714 175.340 174.600 0.045 0.000 1.127 35 S CA -0.542 57.675 58.200 0.028 0.000 0.918 35 S CB 1.187 64.400 63.200 0.021 0.000 1.240 35 S HN 0.749 nan 8.310 nan 0.000 0.552 36 K N 0.588 121.011 120.400 0.039 0.000 2.021 36 K HA 0.114 4.434 4.320 -0.000 0.000 0.205 36 K C 2.035 178.681 176.600 0.077 0.000 1.047 36 K CA 1.888 58.207 56.287 0.053 0.000 0.943 36 K CB -1.846 30.671 32.500 0.028 0.000 0.725 36 K HN 0.763 nan 8.250 nan 0.000 0.439 37 G N 2.094 110.924 108.800 0.050 0.000 2.649 37 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.220 37 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.220 37 G C 1.335 176.318 174.900 0.138 0.000 1.189 37 G CA 1.711 46.852 45.100 0.069 0.000 0.777 37 G HN 0.629 nan 8.290 nan 0.000 0.602 38 N N 0.169 118.928 118.700 0.097 0.000 2.157 38 N HA -0.171 4.569 4.740 -0.000 0.000 0.198 38 N C 0.745 176.343 175.510 0.146 0.000 0.987 38 N CA 1.142 54.245 53.050 0.089 0.000 0.899 38 N CB -0.458 38.070 38.487 0.068 0.000 1.077 38 N HN 0.134 nan 8.380 nan 0.000 0.586 39 L N 0.915 122.264 121.223 0.211 0.000 2.869 39 L HA -0.066 4.274 4.340 -0.000 0.000 0.240 39 L C 0.156 177.264 176.870 0.398 0.000 1.448 39 L CA 1.108 56.151 54.840 0.339 0.000 1.158 39 L CB -1.655 40.608 42.059 0.340 0.000 1.497 39 L HN 0.367 nan 8.230 nan 0.000 0.447 40 Y N -0.658 119.744 120.300 0.171 0.000 2.589 40 Y HA -0.049 4.501 4.550 -0.000 0.000 0.274 40 Y C 1.888 177.894 175.900 0.177 0.000 1.177 40 Y CA -0.150 58.047 58.100 0.163 0.000 1.123 40 Y CB 0.052 38.585 38.460 0.121 0.000 1.330 40 Y HN 0.164 nan 8.280 nan 0.000 0.518 41 Y N 0.368 120.625 120.300 -0.071 0.000 2.130 41 Y HA -0.117 4.433 4.550 -0.000 0.000 0.287 41 Y C 2.338 178.214 175.900 -0.040 0.000 1.124 41 Y CA 2.704 60.725 58.100 -0.132 0.000 1.118 41 Y CB -0.699 37.685 38.460 -0.127 0.000 0.994 41 Y HN 0.240 nan 8.280 nan 0.000 0.497 42 H N -2.023 116.923 119.070 -0.207 0.000 2.431 42 H HA 0.141 4.697 4.556 -0.000 0.000 0.295 42 H C -0.037 175.292 175.328 0.001 0.000 1.038 42 H CA 0.086 55.962 56.048 -0.286 0.000 1.360 42 H CB 0.048 29.593 29.762 -0.362 0.000 1.433 42 H HN 0.108 nan 8.280 nan 0.000 0.536 43 F N 1.670 121.668 119.950 0.080 0.000 2.291 43 F HA 0.136 4.663 4.527 -0.000 0.000 0.368 43 F C 0.593 176.406 175.800 0.022 0.000 1.085 43 F CA -1.143 56.892 58.000 0.057 0.000 1.165 43 F CB 1.113 40.179 39.000 0.109 0.000 1.429 43 F HN -0.061 nan 8.300 nan 0.000 0.503 44 K N 0.988 121.461 120.400 0.122 0.000 1.993 44 K HA -0.024 4.296 4.320 -0.000 0.000 0.220 44 K C 1.292 178.001 176.600 0.182 0.000 1.028 44 K CA 0.761 57.053 56.287 0.008 0.000 0.994 44 K CB -0.438 32.025 32.500 -0.061 0.000 0.788 44 K HN 0.435 nan 8.250 nan 0.000 0.445 45 T N -0.337 114.297 114.554 0.133 0.000 2.732 45 T HA 0.051 4.401 4.350 -0.000 0.000 0.287 45 T C 1.241 176.028 174.700 0.145 0.000 0.993 45 T CA -0.073 62.111 62.100 0.141 0.000 0.966 45 T CB 0.514 69.431 68.868 0.082 0.000 1.047 45 T HN 0.306 nan 8.240 nan 0.000 0.527 46 K N -0.012 120.485 120.400 0.161 0.000 2.103 46 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 46 K C 1.948 178.715 176.600 0.278 0.000 1.052 46 K CA 1.602 58.006 56.287 0.195 0.000 0.945 46 K CB -0.182 32.436 32.500 0.196 0.000 0.722 46 K HN 0.834 nan 8.250 nan 0.000 0.443 47 E N -0.287 120.073 120.200 0.266 0.000 2.516 47 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 47 E C 1.315 178.017 176.600 0.170 0.000 1.069 47 E CA 0.667 57.267 56.400 0.334 0.000 0.876 47 E CB -0.012 29.762 29.700 0.123 0.000 0.843 47 E HN 0.205 nan 8.360 nan 0.000 0.530 48 N N 0.777 119.538 118.700 0.100 0.000 2.182 48 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 48 N C 1.628 177.107 175.510 -0.051 0.000 1.036 48 N CA 0.746 53.815 53.050 0.032 0.000 0.850 48 N CB -0.165 38.357 38.487 0.058 0.000 1.010 48 N HN 0.266 nan 8.380 nan 0.000 0.432 49 L N -0.044 121.089 121.223 -0.149 0.000 2.127 49 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 49 L C 1.887 178.700 176.870 -0.095 0.000 1.089 49 L CA 1.595 56.160 54.840 -0.458 0.000 0.757 49 L CB -0.940 40.809 42.059 -0.518 0.000 0.899 49 L HN 0.245 nan 8.230 nan 0.000 0.434 50 F N -1.004 118.923 119.950 -0.038 0.000 2.094 50 F HA -0.125 4.402 4.527 -0.000 0.000 0.291 50 F C 2.137 177.756 175.800 -0.302 0.000 1.109 50 F CA 1.251 59.172 58.000 -0.131 0.000 1.221 50 F CB -0.272 38.583 39.000 -0.241 0.000 1.014 50 F HN 0.081 nan 8.300 nan 0.000 0.473 51 L N 1.105 122.182 121.223 -0.244 0.000 2.129 51 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 51 L C 2.190 178.901 176.870 -0.265 0.000 1.087 51 L CA 1.955 56.604 54.840 -0.318 0.000 0.757 51 L CB -1.112 40.862 42.059 -0.140 0.000 0.896 51 L HN 0.343 nan 8.230 nan 0.000 0.434 52 E N -0.045 120.036 120.200 -0.198 0.000 1.998 52 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 52 E C 2.217 178.712 176.600 -0.174 0.000 1.003 52 E CA 1.776 58.095 56.400 -0.135 0.000 0.829 52 E CB -0.441 29.201 29.700 -0.098 0.000 0.777 52 E HN 0.426 nan 8.360 nan 0.000 0.460 53 I N 0.776 121.221 120.570 -0.209 0.000 2.147 53 I HA -0.371 3.799 4.170 -0.000 0.000 0.245 53 I C 2.446 178.399 176.117 -0.274 0.000 1.059 53 I CA 1.351 62.528 61.300 -0.205 0.000 1.320 53 I CB -0.476 37.417 38.000 -0.179 0.000 1.021 53 I HN 0.298 nan 8.210 nan 0.000 0.415 54 L N 0.216 121.168 121.223 -0.451 0.000 2.012 54 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 54 L C 2.387 179.185 176.870 -0.120 0.000 1.073 54 L CA 2.218 56.840 54.840 -0.363 0.000 0.748 54 L CB -1.021 40.753 42.059 -0.475 0.000 0.891 54 L HN 0.405 nan 8.230 nan 0.000 0.431 55 N N 0.557 119.181 118.700 -0.127 0.000 2.061 55 N HA -0.229 4.511 4.740 -0.000 0.000 0.193 55 N C 1.706 177.192 175.510 -0.040 0.000 1.030 55 N CA 1.581 54.595 53.050 -0.059 0.000 0.856 55 N CB -0.032 38.415 38.487 -0.065 0.000 1.023 55 N HN 0.092 nan 8.380 nan 0.000 0.424 56 I N 1.256 121.787 120.570 -0.064 0.000 2.091 56 I HA -0.227 3.943 4.170 -0.000 0.000 0.239 56 I C 2.173 178.242 176.117 -0.080 0.000 1.061 56 I CA 1.428 62.687 61.300 -0.067 0.000 1.317 56 I CB -1.607 36.348 38.000 -0.075 0.000 1.031 56 I HN 0.330 nan 8.210 nan 0.000 0.401 57 E N 0.516 120.671 120.200 -0.074 0.000 2.085 57 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 57 E C 2.087 178.768 176.600 0.135 0.000 0.994 57 E CA 0.938 57.318 56.400 -0.034 0.000 0.801 57 E CB -0.335 29.377 29.700 0.020 0.000 0.743 57 E HN 0.458 nan 8.360 nan 0.000 0.453 58 E N 0.763 121.066 120.200 0.171 0.000 2.085 58 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 58 E C 2.196 178.865 176.600 0.115 0.000 0.994 58 E CA 0.760 57.230 56.400 0.116 0.000 0.801 58 E CB -0.043 29.667 29.700 0.016 0.000 0.743 58 E HN 0.072 nan 8.360 nan 0.000 0.453 59 S N 0.544 116.276 115.700 0.053 0.000 2.345 59 S HA -0.103 4.367 4.470 -0.000 0.000 0.220 59 S C 1.884 176.514 174.600 0.050 0.000 1.031 59 S CA 0.995 59.214 58.200 0.032 0.000 0.996 59 S CB -0.057 63.143 63.200 -0.000 0.000 0.882 59 S HN 0.223 nan 8.310 nan 0.000 0.445 60 K N 0.443 120.844 120.400 0.003 0.000 2.020 60 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 60 K C 2.012 178.806 176.600 0.324 0.000 1.050 60 K CA 1.640 57.923 56.287 -0.007 0.000 0.929 60 K CB -0.344 31.802 32.500 -0.590 0.000 0.714 60 K HN 0.600 nan 8.250 nan 0.000 0.443 61 W N 1.865 123.310 121.300 0.242 0.000 2.333 61 W HA -0.285 4.375 4.660 -0.000 0.000 0.316 61 W C 1.704 178.383 176.519 0.266 0.000 1.215 61 W CA 1.347 58.894 57.345 0.336 0.000 1.278 61 W CB -0.242 29.360 29.460 0.237 0.000 1.154 61 W HN 0.140 nan 8.180 nan 0.000 0.486 62 Q N 0.778 120.465 119.800 -0.187 0.000 2.368 62 Q HA -0.228 4.112 4.340 -0.000 0.000 0.210 62 Q C 2.084 178.030 176.000 -0.090 0.000 0.982 62 Q CA 2.093 57.742 55.803 -0.256 0.000 0.884 62 Q CB -0.350 28.356 28.738 -0.053 0.000 0.933 62 Q HN 0.552 nan 8.270 nan 0.000 0.460 63 E N -0.860 119.325 120.200 -0.024 0.000 2.075 63 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 63 E C 1.795 178.394 176.600 -0.001 0.000 0.969 63 E CA 0.414 56.815 56.400 0.002 0.000 0.815 63 E CB -0.002 29.723 29.700 0.041 0.000 0.776 63 E HN 0.398 nan 8.360 nan 0.000 0.457 64 Q N 0.430 120.267 119.800 0.062 0.000 2.181 64 Q HA -0.204 4.136 4.340 -0.000 0.000 0.205 64 Q C 1.903 177.898 176.000 -0.007 0.000 0.980 64 Q CA 1.557 57.404 55.803 0.074 0.000 0.862 64 Q CB -0.333 28.525 28.738 0.200 0.000 0.905 64 Q HN 0.571 nan 8.270 nan 0.000 0.429 65 W N 1.329 122.385 121.300 -0.407 0.000 2.355 65 W HA -0.232 4.428 4.660 -0.000 0.000 0.309 65 W C 1.394 177.790 176.519 -0.206 0.000 1.206 65 W CA 1.390 58.468 57.345 -0.446 0.000 1.284 65 W CB 0.010 29.070 29.460 -0.668 0.000 1.145 65 W HN 0.078 nan 8.180 nan 0.000 0.502 66 K N 0.450 120.608 120.400 -0.404 0.000 2.057 66 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 66 K C 1.761 178.159 176.600 -0.337 0.000 1.050 66 K CA 1.262 57.252 56.287 -0.495 0.000 0.935 66 K CB -0.387 31.954 32.500 -0.265 0.000 0.715 66 K HN 0.004 nan 8.250 nan 0.000 0.439 67 K N 1.041 121.327 120.400 -0.189 0.000 2.665 67 K HA -0.077 4.243 4.320 -0.000 0.000 0.196 67 K C 0.393 176.916 176.600 -0.129 0.000 1.021 67 K CA 0.720 56.934 56.287 -0.123 0.000 1.066 67 K CB 0.092 32.562 32.500 -0.050 0.000 0.849 67 K HN 0.293 nan 8.250 nan 0.000 0.500 68 E N -0.960 119.107 120.200 -0.222 0.000 2.655 68 E HA -0.079 4.271 4.350 -0.000 0.000 0.212 68 E C 1.136 177.551 176.600 -0.309 0.000 0.927 68 E CA 0.001 56.300 56.400 -0.169 0.000 1.406 68 E CB 0.499 30.189 29.700 -0.018 0.000 1.385 68 E HN 0.305 nan 8.360 nan 0.000 0.748 69 Q N 1.218 120.616 119.800 -0.670 0.000 2.435 69 Q HA 0.003 4.343 4.340 -0.000 0.000 0.207 69 Q C 1.813 177.582 176.000 -0.385 0.000 0.956 69 Q CA 0.629 55.929 55.803 -0.837 0.000 0.917 69 Q CB -0.047 27.820 28.738 -1.451 0.000 0.997 69 Q HN 0.157 nan 8.270 nan 0.000 0.497 70 I N 1.979 122.379 120.570 -0.284 0.000 2.335 70 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 70 I C 1.512 177.562 176.117 -0.111 0.000 1.129 70 I CA 1.356 62.554 61.300 -0.170 0.000 1.402 70 I CB -0.854 37.067 38.000 -0.131 0.000 1.069 70 I HN 0.299 nan 8.210 nan 0.000 0.424 71 K N 1.565 121.907 120.400 -0.097 0.000 2.665 71 K HA 0.204 4.524 4.320 -0.000 0.000 0.196 71 K C 0.386 176.974 176.600 -0.020 0.000 1.021 71 K CA 0.097 56.357 56.287 -0.045 0.000 1.066 71 K CB -0.139 32.348 32.500 -0.021 0.000 0.849 71 K HN 0.245 nan 8.250 nan 0.000 0.500 72 A N 1.191 123.991 122.820 -0.033 0.000 2.411 72 A HA 0.248 4.568 4.320 -0.000 0.000 0.285 72 A C 0.333 177.912 177.584 -0.008 0.000 1.129 72 A CA -0.847 51.196 52.037 0.010 0.000 0.736 72 A CB 0.886 19.930 19.000 0.072 0.000 1.186 72 A HN 0.108 nan 8.150 nan 0.000 0.445 73 K N 0.751 121.146 120.400 -0.008 0.000 2.025 73 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 73 K C 1.144 177.733 176.600 -0.018 0.000 1.049 73 K CA 1.831 58.106 56.287 -0.020 0.000 0.933 73 K CB -0.301 32.185 32.500 -0.023 0.000 0.714 73 K HN 0.801 nan 8.250 nan 0.000 0.438 74 T N -1.326 113.227 114.554 -0.001 0.000 2.897 74 T HA 0.186 4.536 4.350 -0.000 0.000 0.278 74 T C 0.631 175.357 174.700 0.043 0.000 0.981 74 T CA -0.745 61.349 62.100 -0.011 0.000 0.973 74 T CB 1.241 70.100 68.868 -0.015 0.000 1.092 74 T HN -0.023 nan 8.240 nan 0.000 0.543 75 N N -0.649 118.058 118.700 0.013 0.000 2.333 75 N HA 0.071 4.811 4.740 -0.000 0.000 0.178 75 N C 2.007 177.729 175.510 0.354 0.000 1.018 75 N CA 0.205 53.337 53.050 0.138 0.000 0.882 75 N CB -0.163 38.360 38.487 0.061 0.000 0.984 75 N HN 0.625 nan 8.380 nan 0.000 0.434 76 R N 1.527 122.207 120.500 0.300 0.000 2.096 76 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 76 R C 1.435 178.079 176.300 0.574 0.000 1.139 76 R CA 1.662 58.100 56.100 0.564 0.000 0.952 76 R CB -0.039 30.492 30.300 0.386 0.000 0.854 76 R HN 0.334 nan 8.270 nan 0.000 0.436 77 E N 0.099 120.490 120.200 0.318 0.000 2.077 77 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 77 E C 2.049 178.870 176.600 0.370 0.000 0.989 77 E CA 1.341 57.892 56.400 0.252 0.000 0.800 77 E CB 0.030 29.794 29.700 0.108 0.000 0.746 77 E HN 0.335 nan 8.360 nan 0.000 0.452 78 K N 0.332 120.948 120.400 0.360 0.000 2.044 78 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 78 K C 2.084 178.988 176.600 0.507 0.000 1.049 78 K CA 1.284 57.848 56.287 0.462 0.000 0.927 78 K CB -0.381 32.344 32.500 0.375 0.000 0.713 78 K HN 0.074 nan 8.250 nan 0.000 0.443 79 F N 1.345 121.458 119.950 0.272 0.000 2.025 79 F HA -0.292 4.235 4.527 -0.000 0.000 0.297 79 F C 2.098 178.032 175.800 0.223 0.000 1.132 79 F CA 1.434 59.521 58.000 0.145 0.000 1.191 79 F CB -1.003 38.071 39.000 0.124 0.000 0.963 79 F HN -0.000 nan 8.300 nan 0.000 0.481 80 Y N -0.333 120.032 120.300 0.109 0.000 2.069 80 Y HA -0.317 4.233 4.550 -0.000 0.000 0.278 80 Y C 2.446 178.362 175.900 0.026 0.000 1.175 80 Y CA 1.868 59.972 58.100 0.007 0.000 1.134 80 Y CB -0.982 37.548 38.460 0.115 0.000 0.965 80 Y HN 0.202 nan 8.280 nan 0.000 0.498 81 L N -1.003 120.419 121.223 0.331 0.000 2.046 81 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 81 L C 2.174 179.176 176.870 0.219 0.000 1.077 81 L CA 1.733 56.757 54.840 0.307 0.000 0.747 81 L CB -1.212 41.101 42.059 0.422 0.000 0.896 81 L HN 0.333 nan 8.230 nan 0.000 0.432 82 Y N 0.536 120.770 120.300 -0.111 0.000 2.165 82 Y HA -0.298 4.252 4.550 -0.000 0.000 0.286 82 Y C 2.314 178.066 175.900 -0.246 0.000 1.155 82 Y CA 2.376 60.116 58.100 -0.600 0.000 1.164 82 Y CB -0.420 37.384 38.460 -1.092 0.000 0.978 82 Y HN 0.434 nan 8.280 nan 0.000 0.513 83 N N -0.392 118.229 118.700 -0.131 0.000 2.142 83 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 83 N C 1.640 177.037 175.510 -0.188 0.000 1.023 83 N CA 1.250 54.192 53.050 -0.181 0.000 0.852 83 N CB -0.159 38.193 38.487 -0.225 0.000 0.998 83 N HN 0.483 nan 8.380 nan 0.000 0.424 84 E N 0.545 120.695 120.200 -0.084 0.000 2.051 84 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 84 E C 1.645 178.196 176.600 -0.083 0.000 0.991 84 E CA 0.742 57.113 56.400 -0.048 0.000 0.799 84 E CB 0.040 29.766 29.700 0.043 0.000 0.748 84 E HN 0.163 nan 8.360 nan 0.000 0.449 85 L N 1.013 122.216 121.223 -0.033 0.000 2.083 85 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 85 L C 2.294 179.045 176.870 -0.198 0.000 1.083 85 L CA 1.455 56.305 54.840 0.017 0.000 0.752 85 L CB -1.093 41.118 42.059 0.254 0.000 0.899 85 L HN 0.016 nan 8.230 nan 0.000 0.433 86 S N -0.341 115.086 115.700 -0.455 0.000 2.392 86 S HA -0.202 4.268 4.470 -0.000 0.000 0.232 86 S C 1.986 176.105 174.600 -0.802 0.000 1.041 86 S CA 1.228 58.849 58.200 -0.966 0.000 1.026 86 S CB -0.340 62.216 63.200 -1.073 0.000 0.845 86 S HN 0.391 nan 8.310 nan 0.000 0.465 87 L N 0.901 121.841 121.223 -0.472 0.000 2.291 87 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 87 L C 2.407 179.158 176.870 -0.197 0.000 1.120 87 L CA 1.358 56.012 54.840 -0.311 0.000 0.799 87 L CB -0.602 41.340 42.059 -0.197 0.000 0.925 87 L HN 0.476 nan 8.230 nan 0.000 0.446 88 T N -6.004 108.448 114.554 -0.169 0.000 2.990 88 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 88 T C 1.002 175.651 174.700 -0.085 0.000 1.041 88 T CA -0.061 61.984 62.100 -0.091 0.000 1.010 88 T CB -0.302 68.540 68.868 -0.043 0.000 1.003 88 T HN 0.087 nan 8.240 nan 0.000 0.499 89 T N 3.543 118.025 114.554 -0.121 0.000 2.533 89 T HA 0.038 4.388 4.350 -0.000 0.000 0.366 89 T C 1.053 175.688 174.700 -0.108 0.000 1.055 89 T CA 0.345 62.386 62.100 -0.099 0.000 1.043 89 T CB 0.224 69.026 68.868 -0.110 0.000 1.044 89 T HN 0.560 nan 8.240 nan 0.000 0.535 90 E N -1.132 118.971 120.200 -0.161 0.000 2.715 90 E HA 0.067 4.417 4.350 -0.000 0.000 0.224 90 E C -0.755 175.961 176.600 0.193 0.000 0.962 90 E CA -0.182 56.188 56.400 -0.050 0.000 1.145 90 E CB 0.146 29.789 29.700 -0.094 0.000 1.083 90 E HN 0.815 nan 8.360 nan 0.000 0.506 91 Y N 0.106 120.463 120.300 0.095 0.000 2.420 91 Y HA 0.234 4.784 4.550 -0.000 0.000 0.334 91 Y C 0.828 176.783 175.900 0.092 0.000 1.094 91 Y CA -1.262 56.919 58.100 0.134 0.000 1.126 91 Y CB 1.034 39.663 38.460 0.283 0.000 1.217 91 Y HN -0.024 nan 8.280 nan 0.000 0.462 92 Y N 1.141 121.485 120.300 0.073 0.000 2.707 92 Y HA -0.572 3.978 4.550 -0.000 0.000 0.490 92 Y C 1.399 177.171 175.900 -0.212 0.000 0.996 92 Y CA 2.223 60.240 58.100 -0.138 0.000 3.160 92 Y CB -1.668 36.656 38.460 -0.227 0.000 0.891 92 Y HN 0.698 nan 8.280 nan 0.000 0.568 93 Y N 0.121 120.389 120.300 -0.054 0.000 2.298 93 Y HA -0.139 4.411 4.550 -0.000 0.000 0.287 93 Y C -0.676 175.053 175.900 -0.285 0.000 1.164 93 Y CA 1.805 59.786 58.100 -0.199 0.000 1.229 93 Y CB -1.592 36.706 38.460 -0.269 0.000 0.977 93 Y HN 0.302 nan 8.280 nan 0.000 0.538 94 P HA -0.010 nan 4.420 nan 0.000 0.249 94 P C 0.550 177.767 177.300 -0.139 0.000 1.241 94 P CA 1.184 64.201 63.100 -0.138 0.000 0.781 94 P CB 0.031 31.701 31.700 -0.051 0.000 1.088 95 L N -1.696 119.395 121.223 -0.221 0.000 2.858 95 L HA 0.121 4.461 4.340 -0.000 0.000 0.251 95 L C 1.856 178.580 176.870 -0.244 0.000 1.149 95 L CA -0.019 54.692 54.840 -0.216 0.000 0.955 95 L CB -0.056 41.813 42.059 -0.316 0.000 1.289 95 L HN -0.161 nan 8.230 nan 0.000 0.542 96 Q N 0.515 120.148 119.800 -0.280 0.000 2.077 96 Q HA -0.188 4.151 4.340 -0.000 0.000 0.206 96 Q C 1.751 177.681 176.000 -0.116 0.000 0.989 96 Q CA 1.534 57.202 55.803 -0.225 0.000 0.853 96 Q CB -0.359 28.266 28.738 -0.189 0.000 0.907 96 Q HN 0.488 nan 8.270 nan 0.000 0.418 97 N N 0.411 119.057 118.700 -0.090 0.000 2.069 97 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 97 N C 1.685 177.209 175.510 0.024 0.000 1.031 97 N CA 1.551 54.592 53.050 -0.016 0.000 0.852 97 N CB -0.214 38.274 38.487 0.001 0.000 1.018 97 N HN 0.269 nan 8.380 nan 0.000 0.423 98 A N 1.615 124.459 122.820 0.039 0.000 1.883 98 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 98 A C 2.360 179.991 177.584 0.078 0.000 1.186 98 A CA 1.055 53.150 52.037 0.096 0.000 0.624 98 A CB -0.753 18.360 19.000 0.190 0.000 0.822 98 A HN 0.235 nan 8.150 nan 0.000 0.444 99 I N -0.306 120.324 120.570 0.101 0.000 2.208 99 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 99 I C 2.311 178.497 176.117 0.116 0.000 1.097 99 I CA 1.353 62.726 61.300 0.121 0.000 1.363 99 I CB -0.398 37.575 38.000 -0.045 0.000 1.051 99 I HN 0.330 nan 8.210 nan 0.000 0.413 100 I N 0.639 121.244 120.570 0.059 0.000 2.151 100 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 100 I C 2.520 178.685 176.117 0.080 0.000 1.080 100 I CA 1.643 62.986 61.300 0.072 0.000 1.339 100 I CB -0.402 37.634 38.000 0.060 0.000 1.039 100 I HN 0.286 nan 8.210 nan 0.000 0.409 101 E N 0.424 120.653 120.200 0.049 0.000 2.007 101 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 101 E C 2.067 178.633 176.600 -0.056 0.000 0.999 101 E CA 1.709 58.123 56.400 0.022 0.000 0.811 101 E CB -0.323 29.415 29.700 0.064 0.000 0.762 101 E HN 0.365 nan 8.360 nan 0.000 0.450 102 F N 0.917 120.631 119.950 -0.394 0.000 2.039 102 F HA -0.388 4.139 4.527 -0.000 0.000 0.296 102 F C 2.365 178.050 175.800 -0.191 0.000 1.119 102 F CA 2.199 59.796 58.000 -0.671 0.000 1.211 102 F CB -0.640 37.725 39.000 -1.058 0.000 0.956 102 F HN 0.103 nan 8.300 nan 0.000 0.496 103 Y N 1.217 121.539 120.300 0.037 0.000 2.207 103 Y HA -0.183 4.367 4.550 -0.000 0.000 0.287 103 Y C 2.305 178.201 175.900 -0.007 0.000 1.156 103 Y CA 1.804 59.916 58.100 0.020 0.000 1.182 103 Y CB -0.911 37.600 38.460 0.085 0.000 0.979 103 Y HN 0.224 nan 8.280 nan 0.000 0.521 104 T N -2.002 112.609 114.554 0.095 0.000 3.406 104 T HA 0.210 4.559 4.350 -0.000 0.000 0.244 104 T C 0.215 174.985 174.700 0.117 0.000 0.949 104 T CA 0.288 62.419 62.100 0.052 0.000 0.926 104 T CB -0.536 68.319 68.868 -0.021 0.000 1.089 104 T HN 0.566 nan 8.240 nan 0.000 0.604 105 E N -0.380 119.768 120.200 -0.086 0.000 2.749 105 E HA 0.130 4.480 4.350 -0.000 0.000 0.157 105 E C -1.115 174.937 176.600 -0.914 0.000 0.887 105 E CA -0.212 55.928 56.400 -0.432 0.000 1.369 105 E CB 0.734 30.141 29.700 -0.488 0.000 1.005 105 E HN 0.526 nan 8.360 nan 0.000 0.469 106 Y N -1.229 118.810 120.300 -0.435 0.000 3.070 106 Y HA 0.052 4.602 4.550 -0.000 0.000 0.254 106 Y C 0.342 175.934 175.900 -0.513 0.000 1.070 106 Y CA -1.001 56.775 58.100 -0.541 0.000 1.229 106 Y CB -0.592 37.376 38.460 -0.819 0.000 1.264 106 Y HN 0.180 nan 8.280 nan 0.000 0.639 107 Y N -1.697 118.314 120.300 -0.482 0.000 2.482 107 Y HA 0.374 4.924 4.550 -0.000 0.000 0.270 107 Y C 1.297 177.056 175.900 -0.236 0.000 1.152 107 Y CA -0.210 57.568 58.100 -0.538 0.000 1.292 107 Y CB -0.220 37.899 38.460 -0.569 0.000 1.070 107 Y HN -0.141 nan 8.280 nan 0.000 0.528 108 K N 0.585 120.652 120.400 -0.555 0.000 2.444 108 K HA 0.069 4.389 4.320 -0.000 0.000 0.193 108 K C 0.692 177.175 176.600 -0.194 0.000 1.024 108 K CA 0.638 56.686 56.287 -0.399 0.000 1.077 108 K CB 0.275 32.482 32.500 -0.487 0.000 0.833 108 K HN 0.319 nan 8.250 nan 0.000 0.517 109 T N -1.045 113.420 114.554 -0.149 0.000 2.949 109 T HA 0.225 4.575 4.350 -0.000 0.000 0.287 109 T C 0.564 175.234 174.700 -0.049 0.000 1.034 109 T CA -0.842 61.213 62.100 -0.076 0.000 1.018 109 T CB 1.267 70.110 68.868 -0.043 0.000 1.135 109 T HN -0.114 nan 8.240 nan 0.000 0.532 110 N N 0.703 119.388 118.700 -0.025 0.000 2.432 110 N HA 0.017 4.757 4.740 -0.000 0.000 0.174 110 N C 1.775 177.287 175.510 0.003 0.000 1.037 110 N CA 0.492 53.540 53.050 -0.005 0.000 0.892 110 N CB -0.176 38.312 38.487 0.001 0.000 1.049 110 N HN 0.577 nan 8.380 nan 0.000 0.442 111 S N 0.641 116.338 115.700 -0.006 0.000 2.584 111 S HA 0.037 4.507 4.470 -0.000 0.000 0.240 111 S C 1.580 176.188 174.600 0.012 0.000 0.975 111 S CA 0.404 58.604 58.200 -0.000 0.000 0.949 111 S CB -0.081 63.112 63.200 -0.012 0.000 0.761 111 S HN 0.111 nan 8.310 nan 0.000 0.536 112 I N 1.733 122.308 120.570 0.009 0.000 2.681 112 I HA 0.076 4.246 4.170 -0.000 0.000 0.247 112 I C 1.441 177.615 176.117 0.096 0.000 1.091 112 I CA 0.594 61.921 61.300 0.046 0.000 1.442 112 I CB -1.415 36.558 38.000 -0.045 0.000 1.219 112 I HN 0.259 nan 8.210 nan 0.000 0.451 113 N N 1.646 120.394 118.700 0.081 0.000 2.666 113 N HA -0.170 4.570 4.740 -0.000 0.000 0.194 113 N C 1.447 177.018 175.510 0.103 0.000 1.220 113 N CA 0.590 53.721 53.050 0.135 0.000 0.928 113 N CB 0.231 38.791 38.487 0.121 0.000 0.997 113 N HN 0.522 nan 8.380 nan 0.000 0.447 114 E N 1.078 121.325 120.200 0.078 0.000 2.182 114 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 114 E C 1.243 177.877 176.600 0.056 0.000 0.933 114 E CA 0.320 56.755 56.400 0.057 0.000 0.940 114 E CB 0.362 30.084 29.700 0.037 0.000 0.945 114 E HN -0.057 nan 8.360 nan 0.000 0.477 115 K N 0.888 121.321 120.400 0.056 0.000 2.001 115 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 115 K C 2.127 178.763 176.600 0.059 0.000 1.048 115 K CA 1.138 57.450 56.287 0.043 0.000 0.932 115 K CB -0.639 31.881 32.500 0.033 0.000 0.715 115 K HN 0.160 nan 8.250 nan 0.000 0.437 116 M N 1.556 121.223 119.600 0.113 0.000 2.623 116 M HA -0.148 4.332 4.480 -0.000 0.000 0.258 116 M C 1.038 177.409 176.300 0.119 0.000 1.067 116 M CA 1.441 56.836 55.300 0.157 0.000 1.068 116 M CB -0.273 32.519 32.600 0.320 0.000 1.409 116 M HN 0.111 nan 8.290 nan 0.000 0.504 117 N N -1.103 117.655 118.700 0.096 0.000 2.317 117 N HA 0.047 4.787 4.740 -0.000 0.000 0.199 117 N C 1.317 176.860 175.510 0.054 0.000 1.145 117 N CA 0.300 53.395 53.050 0.076 0.000 0.882 117 N CB 0.110 38.648 38.487 0.086 0.000 1.113 117 N HN 0.024 nan 8.380 nan 0.000 0.486 118 K N 0.576 121.004 120.400 0.046 0.000 2.366 118 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 118 K C 1.437 178.055 176.600 0.029 0.000 1.044 118 K CA 0.236 56.542 56.287 0.032 0.000 0.973 118 K CB -0.117 32.397 32.500 0.023 0.000 0.767 118 K HN 0.330 nan 8.250 nan 0.000 0.475 119 L N 0.497 121.736 121.223 0.028 0.000 2.375 119 L HA 0.016 4.356 4.340 -0.000 0.000 0.215 119 L C 2.139 179.035 176.870 0.042 0.000 1.108 119 L CA 0.657 55.510 54.840 0.021 0.000 0.830 119 L CB -0.042 42.019 42.059 0.003 0.000 0.959 119 L HN 0.161 nan 8.230 nan 0.000 0.457 120 E N 0.074 120.304 120.200 0.051 0.000 2.204 120 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 120 E C 1.388 178.089 176.600 0.169 0.000 0.990 120 E CA 1.180 57.645 56.400 0.108 0.000 0.821 120 E CB 0.151 29.904 29.700 0.089 0.000 0.750 120 E HN 0.598 nan 8.360 nan 0.000 0.477 121 N N 0.886 119.647 118.700 0.100 0.000 2.171 121 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 121 N C 1.709 177.272 175.510 0.088 0.000 1.021 121 N CA 0.890 53.988 53.050 0.079 0.000 0.854 121 N CB -0.264 38.244 38.487 0.036 0.000 0.994 121 N HN 0.152 nan 8.380 nan 0.000 0.426 122 K N 0.169 120.616 120.400 0.079 0.000 2.147 122 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 122 K C 2.018 178.681 176.600 0.105 0.000 1.049 122 K CA 0.870 57.196 56.287 0.065 0.000 0.936 122 K CB -0.121 32.401 32.500 0.037 0.000 0.722 122 K HN 0.156 nan 8.250 nan 0.000 0.446 123 Y N 1.109 121.390 120.300 -0.031 0.000 2.263 123 Y HA -0.106 4.443 4.550 -0.000 0.000 0.292 123 Y C 1.630 177.597 175.900 0.111 0.000 1.130 123 Y CA 1.538 59.618 58.100 -0.033 0.000 1.179 123 Y CB 0.065 38.485 38.460 -0.067 0.000 0.998 123 Y HN 0.146 nan 8.280 nan 0.000 0.532 124 I N -2.539 118.130 120.570 0.164 0.000 3.783 124 I HA 0.135 4.305 4.170 -0.000 0.000 0.310 124 I C 1.716 177.936 176.117 0.171 0.000 1.274 124 I CA 0.941 62.329 61.300 0.146 0.000 1.294 124 I CB -0.289 37.810 38.000 0.164 0.000 1.051 124 I HN 0.058 nan 8.210 nan 0.000 0.435 125 D N 2.455 122.919 120.400 0.107 0.000 2.106 125 D HA -0.283 4.357 4.640 -0.000 0.000 0.191 125 D C 2.316 178.650 176.300 0.056 0.000 0.997 125 D CA 2.438 56.495 54.000 0.095 0.000 0.834 125 D CB 0.049 40.879 40.800 0.051 0.000 0.956 125 D HN 0.442 nan 8.370 nan 0.000 0.448 126 A N -0.754 121.998 122.820 -0.112 0.000 1.915 126 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 126 A C 2.215 179.538 177.584 -0.434 0.000 1.198 126 A CA 2.041 53.848 52.037 -0.384 0.000 0.647 126 A CB -1.480 16.934 19.000 -0.977 0.000 0.825 126 A HN 0.547 nan 8.150 nan 0.000 0.456 127 Y N -1.680 118.481 120.300 -0.232 0.000 2.314 127 Y HA -0.138 4.412 4.550 -0.000 0.000 0.293 127 Y C 2.499 178.435 175.900 0.059 0.000 1.129 127 Y CA 1.324 59.336 58.100 -0.147 0.000 1.201 127 Y CB -0.492 37.992 38.460 0.040 0.000 0.999 127 Y HN 0.557 nan 8.280 nan 0.000 0.541 128 H N -0.185 119.013 119.070 0.213 0.000 2.321 128 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 128 H C 2.148 177.579 175.328 0.171 0.000 1.087 128 H CA 2.039 58.219 56.048 0.220 0.000 1.319 128 H CB -0.158 29.691 29.762 0.145 0.000 1.379 128 H HN 0.185 nan 8.280 nan 0.000 0.501 129 V N 1.716 121.733 119.914 0.172 0.000 2.220 129 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 129 V C 2.956 179.091 176.094 0.068 0.000 1.049 129 V CA 2.042 64.410 62.300 0.113 0.000 1.003 129 V CB -0.695 31.187 31.823 0.099 0.000 0.634 129 V HN 0.375 nan 8.190 nan 0.000 0.444 130 I N -0.955 119.626 120.570 0.017 0.000 2.236 130 I HA -0.298 3.872 4.170 -0.000 0.000 0.249 130 I C 2.270 178.455 176.117 0.113 0.000 1.102 130 I CA 1.867 63.172 61.300 0.009 0.000 1.365 130 I CB -0.400 37.511 38.000 -0.148 0.000 1.051 130 I HN 0.251 nan 8.210 nan 0.000 0.420 131 F N 0.524 120.573 119.950 0.164 0.000 2.387 131 F HA -0.018 4.509 4.527 -0.000 0.000 0.294 131 F C 2.462 178.385 175.800 0.205 0.000 1.093 131 F CA 0.895 58.998 58.000 0.171 0.000 1.420 131 F CB -0.494 38.450 39.000 -0.094 0.000 1.086 131 F HN -0.110 nan 8.300 nan 0.000 0.531 132 K N 0.479 120.979 120.400 0.166 0.000 2.007 132 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 132 K C 2.093 178.764 176.600 0.119 0.000 1.047 132 K CA 1.557 57.881 56.287 0.063 0.000 0.937 132 K CB -0.138 32.315 32.500 -0.078 0.000 0.718 132 K HN -0.020 nan 8.250 nan 0.000 0.438 133 E N -0.009 120.252 120.200 0.102 0.000 2.160 133 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 133 E C 1.672 178.275 176.600 0.005 0.000 0.991 133 E CA 1.645 58.075 56.400 0.051 0.000 0.810 133 E CB -0.502 29.224 29.700 0.042 0.000 0.742 133 E HN 0.490 nan 8.360 nan 0.000 0.466 134 G N 0.052 108.902 108.800 0.083 0.000 2.471 134 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 134 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 134 G C 1.533 176.224 174.900 -0.348 0.000 1.125 134 G CA 0.620 45.531 45.100 -0.314 0.000 0.775 134 G HN 0.185 nan 8.290 nan 0.000 0.548 135 N N 0.104 118.837 118.700 0.055 0.000 2.207 135 N HA -0.022 4.718 4.740 -0.000 0.000 0.182 135 N C 2.082 177.580 175.510 -0.020 0.000 1.020 135 N CA 0.558 53.645 53.050 0.062 0.000 0.858 135 N CB -0.169 38.404 38.487 0.142 0.000 0.991 135 N HN 0.132 nan 8.380 nan 0.000 0.427 136 L N 1.316 122.528 121.223 -0.017 0.000 2.056 136 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 136 L C 1.687 178.517 176.870 -0.067 0.000 1.078 136 L CA 1.280 56.104 54.840 -0.028 0.000 0.749 136 L CB -1.145 40.906 42.059 -0.014 0.000 0.901 136 L HN 0.132 nan 8.230 nan 0.000 0.433 137 N N 0.074 118.706 118.700 -0.114 0.000 2.521 137 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 137 N C 1.265 176.661 175.510 -0.189 0.000 1.146 137 N CA 0.765 53.724 53.050 -0.151 0.000 0.893 137 N CB -0.063 38.311 38.487 -0.187 0.000 0.975 137 N HN 0.339 nan 8.380 nan 0.000 0.451 138 G N 0.401 109.091 108.800 -0.183 0.000 2.233 138 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.270 138 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.270 138 G C 0.755 175.512 174.900 -0.239 0.000 1.011 138 G CA 0.784 45.786 45.100 -0.164 0.000 0.762 138 G HN 0.575 nan 8.290 nan 0.000 0.511 139 E N -1.891 118.021 120.200 -0.480 0.000 2.274 139 E HA 0.130 4.480 4.350 -0.000 0.000 0.194 139 E C 1.042 177.442 176.600 -0.334 0.000 0.996 139 E CA 1.267 57.337 56.400 -0.550 0.000 0.840 139 E CB 0.068 29.164 29.700 -1.006 0.000 0.772 139 E HN 0.906 nan 8.360 nan 0.000 0.491 140 W N -1.905 119.405 121.300 0.016 0.000 2.799 140 W HA 0.488 5.148 4.660 -0.000 0.000 0.416 140 W C -1.227 175.285 176.519 -0.012 0.000 1.108 140 W CA -1.150 56.194 57.345 -0.001 0.000 1.169 140 W CB 0.560 30.020 29.460 0.000 0.000 1.471 140 W HN -0.372 nan 8.180 nan 0.000 0.586 141 S N 1.638 117.552 115.700 0.356 0.000 2.721 141 S HA 0.599 5.069 4.470 -0.000 0.000 0.264 141 S C -1.554 173.101 174.600 0.092 0.000 1.161 141 S CA -0.520 57.798 58.200 0.198 0.000 1.113 141 S CB -0.388 62.867 63.200 0.091 0.000 1.079 141 S HN 0.383 nan 8.310 nan 0.000 0.479 142 I N 5.205 125.821 120.570 0.075 0.000 2.362 142 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 142 I C 0.689 176.779 176.117 -0.044 0.000 0.994 142 I CA -0.719 60.530 61.300 -0.085 0.000 1.158 142 I CB 1.076 38.928 38.000 -0.248 0.000 1.315 142 I HN 0.772 nan 8.210 nan 0.000 0.451 143 N N 3.034 121.702 118.700 -0.054 0.000 2.236 143 N HA -0.023 4.717 4.740 -0.000 0.000 0.196 143 N C -0.164 175.327 175.510 -0.031 0.000 1.114 143 N CA -0.180 52.854 53.050 -0.026 0.000 0.859 143 N CB 0.207 38.684 38.487 -0.017 0.000 0.982 143 N HN 0.503 nan 8.380 nan 0.000 0.493 144 D N -0.362 119.999 120.400 -0.065 0.000 2.938 144 D HA 0.137 4.777 4.640 -0.000 0.000 0.369 144 D C 0.793 177.049 176.300 -0.074 0.000 1.301 144 D CA -0.734 53.234 54.000 -0.053 0.000 0.805 144 D CB -0.040 40.723 40.800 -0.062 0.000 1.161 144 D HN -0.073 nan 8.370 nan 0.000 0.474 145 V N 1.078 120.958 119.914 -0.056 0.000 2.222 145 V HA -0.407 3.713 4.120 -0.000 0.000 0.252 145 V C 2.231 178.344 176.094 0.031 0.000 1.060 145 V CA 2.190 64.451 62.300 -0.066 0.000 1.027 145 V CB -0.591 31.198 31.823 -0.058 0.000 0.644 145 V HN 0.442 nan 8.190 nan 0.000 0.448 146 N N 0.263 119.049 118.700 0.144 0.000 2.091 146 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 146 N C 1.878 177.431 175.510 0.072 0.000 1.021 146 N CA 1.936 55.083 53.050 0.162 0.000 0.862 146 N CB -0.480 38.081 38.487 0.124 0.000 1.018 146 N HN 0.571 nan 8.380 nan 0.000 0.429 147 A N 1.246 124.077 122.820 0.019 0.000 1.845 147 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 147 A C 2.626 180.193 177.584 -0.028 0.000 1.195 147 A CA 1.687 53.721 52.037 -0.005 0.000 0.616 147 A CB -1.013 17.971 19.000 -0.027 0.000 0.832 147 A HN 0.098 nan 8.150 nan 0.000 0.443 148 V N 0.289 120.137 119.914 -0.110 0.000 2.324 148 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 148 V C 2.824 178.846 176.094 -0.119 0.000 1.060 148 V CA 2.470 64.649 62.300 -0.202 0.000 1.042 148 V CB -1.001 30.469 31.823 -0.590 0.000 0.650 148 V HN 0.583 nan 8.190 nan 0.000 0.450 149 S N -0.543 115.150 115.700 -0.011 0.000 2.359 149 S HA -0.242 4.228 4.470 -0.000 0.000 0.224 149 S C 1.976 176.594 174.600 0.030 0.000 1.035 149 S CA 1.733 60.053 58.200 0.199 0.000 1.018 149 S CB -0.298 63.097 63.200 0.325 0.000 0.876 149 S HN 0.610 nan 8.310 nan 0.000 0.448 150 K N 0.860 121.281 120.400 0.035 0.000 2.026 150 K HA 0.011 4.331 4.320 -0.000 0.000 0.208 150 K C 2.055 178.631 176.600 -0.041 0.000 1.048 150 K CA 1.307 57.604 56.287 0.017 0.000 0.929 150 K CB -0.420 32.110 32.500 0.050 0.000 0.713 150 K HN 0.313 nan 8.250 nan 0.000 0.439 151 I N 1.184 121.739 120.570 -0.026 0.000 2.194 151 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 151 I C 2.562 178.586 176.117 -0.155 0.000 1.093 151 I CA 1.337 62.624 61.300 -0.021 0.000 1.355 151 I CB -0.499 37.552 38.000 0.086 0.000 1.046 151 I HN 0.187 nan 8.210 nan 0.000 0.413 152 A N 0.803 123.451 122.820 -0.286 0.000 1.855 152 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 152 A C 2.599 179.774 177.584 -0.680 0.000 1.191 152 A CA 1.802 53.508 52.037 -0.552 0.000 0.613 152 A CB -0.991 17.732 19.000 -0.463 0.000 0.829 152 A HN 0.418 nan 8.150 nan 0.000 0.442 153 A N 0.193 122.521 122.820 -0.821 0.000 1.917 153 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 153 A C 1.926 179.352 177.584 -0.263 0.000 1.182 153 A CA 2.079 53.714 52.037 -0.670 0.000 0.633 153 A CB -0.934 17.727 19.000 -0.565 0.000 0.819 153 A HN 0.746 nan 8.150 nan 0.000 0.448 154 N N -0.549 118.083 118.700 -0.112 0.000 2.250 154 N HA 0.087 4.827 4.740 -0.000 0.000 0.181 154 N C 2.026 177.498 175.510 -0.064 0.000 1.017 154 N CA 0.757 53.824 53.050 0.028 0.000 0.866 154 N CB -0.224 38.301 38.487 0.063 0.000 0.985 154 N HN 0.482 nan 8.380 nan 0.000 0.429 155 A N 1.046 123.759 122.820 -0.178 0.000 1.865 155 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 155 A C 2.389 179.725 177.584 -0.413 0.000 1.191 155 A CA 1.394 53.251 52.037 -0.301 0.000 0.623 155 A CB -1.024 17.733 19.000 -0.404 0.000 0.826 155 A HN 0.083 nan 8.150 nan 0.000 0.444 156 V N 0.856 120.520 119.914 -0.417 0.000 2.255 156 V HA -0.349 3.771 4.120 -0.000 0.000 0.247 156 V C 2.414 178.396 176.094 -0.186 0.000 1.051 156 V CA 2.378 64.477 62.300 -0.336 0.000 1.018 156 V CB -1.154 30.585 31.823 -0.139 0.000 0.641 156 V HN 0.801 nan 8.190 nan 0.000 0.445 157 N N 0.008 118.704 118.700 -0.007 0.000 2.132 157 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 157 N C 1.871 177.327 175.510 -0.089 0.000 1.015 157 N CA 1.364 54.487 53.050 0.122 0.000 0.864 157 N CB -0.264 38.423 38.487 0.334 0.000 1.006 157 N HN 0.526 nan 8.380 nan 0.000 0.430 158 G N 1.382 110.141 108.800 -0.069 0.000 2.453 158 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 158 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 158 G C 1.527 176.380 174.900 -0.080 0.000 1.201 158 G CA 0.710 45.818 45.100 0.013 0.000 0.784 158 G HN 0.297 nan 8.290 nan 0.000 0.545 159 I N 0.554 121.028 120.570 -0.159 0.000 2.264 159 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 159 I C 2.736 178.746 176.117 -0.178 0.000 1.111 159 I CA 0.551 61.755 61.300 -0.160 0.000 1.382 159 I CB -0.269 37.577 38.000 -0.256 0.000 1.060 159 I HN 0.041 nan 8.210 nan 0.000 0.418 160 V N 0.314 120.076 119.914 -0.253 0.000 2.379 160 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 160 V C 2.450 178.379 176.094 -0.275 0.000 1.044 160 V CA 2.361 64.491 62.300 -0.284 0.000 1.036 160 V CB -0.865 30.693 31.823 -0.441 0.000 0.664 160 V HN 0.443 nan 8.190 nan 0.000 0.453 161 T N 0.246 114.543 114.554 -0.429 0.000 2.812 161 T HA -0.027 4.323 4.350 -0.000 0.000 0.264 161 T C 1.121 175.456 174.700 -0.608 0.000 1.042 161 T CA 1.290 63.009 62.100 -0.634 0.000 1.140 161 T CB -0.283 67.971 68.868 -1.024 0.000 0.870 161 T HN 0.417 nan 8.240 nan 0.000 0.445 162 F N 1.881 121.823 119.950 -0.014 0.000 2.660 162 F HA 0.302 4.829 4.527 0.000 0.000 0.297 162 F C 1.740 177.538 175.800 -0.003 0.000 1.132 162 F CA -0.412 57.584 58.000 -0.006 0.000 1.372 162 F CB -0.642 38.344 39.000 -0.024 0.000 1.003 162 F HN 0.175 nan 8.300 nan 0.000 0.524 163 T N -6.013 108.587 114.554 0.077 0.000 3.041 163 T HA 0.087 4.437 4.350 -0.000 0.000 0.276 163 T C 0.524 175.245 174.700 0.035 0.000 0.948 163 T CA -0.096 62.033 62.100 0.050 0.000 0.885 163 T CB -0.798 68.078 68.868 0.013 0.000 1.175 163 T HN 0.137 nan 8.240 nan 0.000 0.529 164 H N 3.508 122.543 119.070 -0.058 0.000 3.901 164 H HA 0.302 4.858 4.556 -0.000 0.000 0.233 164 H C 0.485 175.795 175.328 -0.030 0.000 1.479 164 H CA 1.213 57.223 56.048 -0.062 0.000 1.555 164 H CB -0.482 29.226 29.762 -0.089 0.000 1.802 164 H HN 0.720 nan 8.280 nan 0.000 0.666 165 E N 1.024 121.099 120.200 -0.209 0.000 2.316 165 E HA -0.046 4.304 4.350 -0.000 0.000 0.094 165 E C -0.795 175.743 176.600 -0.103 0.000 0.743 165 E CA -0.254 56.045 56.400 -0.169 0.000 1.438 165 E CB -1.072 28.587 29.700 -0.067 0.000 1.396 165 E HN 0.651 nan 8.360 nan 0.000 0.456 166 Q N 0.219 119.961 119.800 -0.097 0.000 2.544 166 Q HA 0.423 4.763 4.340 -0.000 0.000 0.291 166 Q C -0.616 175.347 176.000 -0.062 0.000 1.068 166 Q CA -1.127 54.640 55.803 -0.059 0.000 0.785 166 Q CB 0.826 29.545 28.738 -0.032 0.000 1.481 166 Q HN 0.129 nan 8.270 nan 0.000 0.430 167 N N 0.408 119.083 118.700 -0.042 0.000 2.047 167 N HA -0.186 4.554 4.740 -0.000 0.000 0.292 167 N C 0.726 176.213 175.510 -0.037 0.000 1.356 167 N CA -0.231 52.798 53.050 -0.035 0.000 0.836 167 N CB 0.329 38.804 38.487 -0.020 0.000 1.113 167 N HN 0.638 nan 8.380 nan 0.000 0.495 168 I N 4.353 124.896 120.570 -0.044 0.000 2.399 168 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 168 I C 1.296 177.397 176.117 -0.027 0.000 1.146 168 I CA 1.487 62.763 61.300 -0.041 0.000 1.412 168 I CB -0.178 37.798 38.000 -0.040 0.000 1.076 168 I HN 0.652 nan 8.210 nan 0.000 0.432 169 N N -0.079 118.610 118.700 -0.018 0.000 2.422 169 N HA -0.100 4.640 4.740 -0.000 0.000 0.181 169 N C 1.664 177.173 175.510 -0.002 0.000 1.080 169 N CA 0.496 53.542 53.050 -0.007 0.000 0.893 169 N CB -0.135 38.350 38.487 -0.003 0.000 0.973 169 N HN 0.578 nan 8.380 nan 0.000 0.456 170 E N 1.582 121.778 120.200 -0.007 0.000 2.122 170 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 170 E C 1.507 178.107 176.600 -0.001 0.000 0.977 170 E CA 0.278 56.677 56.400 -0.000 0.000 0.820 170 E CB 0.332 30.030 29.700 -0.003 0.000 0.770 170 E HN 0.187 nan 8.360 nan 0.000 0.462 171 R N 0.642 121.134 120.500 -0.014 0.000 2.082 171 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 171 R C 2.540 178.829 176.300 -0.019 0.000 1.136 171 R CA 1.232 57.318 56.100 -0.024 0.000 0.935 171 R CB -0.934 29.341 30.300 -0.041 0.000 0.842 171 R HN 0.295 nan 8.270 nan 0.000 0.430 172 I N 1.188 121.748 120.570 -0.017 0.000 2.315 172 I HA -0.306 3.863 4.170 -0.000 0.000 0.251 172 I C 2.719 178.850 176.117 0.024 0.000 1.125 172 I CA 1.355 62.653 61.300 -0.003 0.000 1.392 172 I CB -0.271 37.730 38.000 0.001 0.000 1.065 172 I HN 0.241 nan 8.210 nan 0.000 0.424 173 K N 1.323 121.738 120.400 0.026 0.000 1.991 173 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 173 K C 2.191 178.825 176.600 0.057 0.000 1.045 173 K CA 1.185 57.498 56.287 0.044 0.000 0.937 173 K CB -0.082 32.439 32.500 0.036 0.000 0.720 173 K HN 0.182 nan 8.250 nan 0.000 0.438 174 L N 0.608 121.859 121.223 0.046 0.000 2.013 174 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 174 L C 2.742 179.666 176.870 0.089 0.000 1.073 174 L CA 1.306 56.183 54.840 0.062 0.000 0.753 174 L CB -0.525 41.556 42.059 0.037 0.000 0.890 174 L HN 0.339 nan 8.230 nan 0.000 0.432 175 M N 0.252 119.882 119.600 0.050 0.000 2.195 175 M HA -0.207 4.272 4.480 -0.000 0.000 0.260 175 M C 1.848 178.200 176.300 0.087 0.000 1.066 175 M CA 1.761 57.093 55.300 0.053 0.000 1.089 175 M CB -0.583 32.002 32.600 -0.027 0.000 1.377 175 M HN 0.188 nan 8.290 nan 0.000 0.411 176 N N -0.425 118.329 118.700 0.089 0.000 2.333 176 N HA -0.095 4.645 4.740 -0.000 0.000 0.178 176 N C 1.603 177.182 175.510 0.114 0.000 1.018 176 N CA 0.893 54.018 53.050 0.125 0.000 0.882 176 N CB -0.293 38.311 38.487 0.194 0.000 0.984 176 N HN 0.287 nan 8.380 nan 0.000 0.434 177 K N 0.802 121.272 120.400 0.117 0.000 2.148 177 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 177 K C 1.748 178.398 176.600 0.083 0.000 1.050 177 K CA 0.559 56.910 56.287 0.107 0.000 0.942 177 K CB -0.527 32.036 32.500 0.105 0.000 0.724 177 K HN 0.041 nan 8.250 nan 0.000 0.446 178 F N 0.940 120.892 119.950 0.003 0.000 2.031 178 F HA -0.154 4.372 4.527 -0.000 0.000 0.295 178 F C 1.956 177.763 175.800 0.012 0.000 1.133 178 F CA 2.046 60.048 58.000 0.005 0.000 1.188 178 F CB -0.889 38.083 39.000 -0.048 0.000 0.974 178 F HN 0.024 nan 8.300 nan 0.000 0.473 179 S N 0.642 116.098 115.700 -0.406 0.000 2.380 179 S HA -0.310 4.160 4.470 -0.000 0.000 0.229 179 S C 1.966 176.315 174.600 -0.419 0.000 1.043 179 S CA 1.439 59.296 58.200 -0.572 0.000 1.038 179 S CB -0.639 61.947 63.200 -1.023 0.000 0.872 179 S HN 0.514 nan 8.310 nan 0.000 0.456 180 Q N 1.095 120.727 119.800 -0.280 0.000 1.948 180 Q HA -0.106 4.234 4.340 -0.000 0.000 0.205 180 Q C 2.218 178.216 176.000 -0.004 0.000 0.992 180 Q CA 1.657 57.479 55.803 0.032 0.000 0.849 180 Q CB -0.554 28.272 28.738 0.147 0.000 0.918 180 Q HN 0.559 nan 8.270 nan 0.000 0.421 181 I N 0.131 120.670 120.570 -0.051 0.000 2.248 181 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 181 I C 2.349 178.409 176.117 -0.094 0.000 1.107 181 I CA 1.139 62.409 61.300 -0.051 0.000 1.373 181 I CB -0.450 37.541 38.000 -0.015 0.000 1.055 181 I HN 0.150 nan 8.210 nan 0.000 0.418 182 F N 1.448 121.158 119.950 -0.400 0.000 2.084 182 F HA -0.178 4.349 4.527 -0.000 0.000 0.296 182 F C 2.298 177.965 175.800 -0.221 0.000 1.111 182 F CA 1.606 59.394 58.000 -0.353 0.000 1.224 182 F CB -0.263 38.432 39.000 -0.509 0.000 0.991 182 F HN -0.135 nan 8.300 nan 0.000 0.471 183 L N 0.075 121.282 121.223 -0.027 0.000 2.083 183 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 183 L C 2.051 178.871 176.870 -0.083 0.000 1.083 183 L CA 1.725 56.511 54.840 -0.091 0.000 0.752 183 L CB -0.827 41.316 42.059 0.140 0.000 0.899 183 L HN 0.236 nan 8.230 nan 0.000 0.433 184 N N 0.418 119.095 118.700 -0.039 0.000 2.453 184 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 184 N C 1.607 177.059 175.510 -0.096 0.000 1.041 184 N CA 1.150 54.186 53.050 -0.022 0.000 0.900 184 N CB 0.051 38.544 38.487 0.011 0.000 0.961 184 N HN 0.205 nan 8.380 nan 0.000 0.443 185 G N -0.636 108.041 108.800 -0.206 0.000 2.777 185 G HA2 0.042 4.002 3.960 -0.000 0.000 0.211 185 G HA3 0.042 4.002 3.960 -0.000 0.000 0.211 185 G C 1.200 175.910 174.900 -0.316 0.000 1.149 185 G CA -0.113 44.837 45.100 -0.251 0.000 0.785 185 G HN 0.304 nan 8.290 nan 0.000 0.536 186 L N 0.262 121.261 121.223 -0.373 0.000 2.465 186 L HA 0.184 4.524 4.340 -0.000 0.000 0.224 186 L C 0.775 177.534 176.870 -0.184 0.000 1.145 186 L CA 0.306 54.917 54.840 -0.381 0.000 0.834 186 L CB -0.140 41.609 42.059 -0.516 0.000 0.944 186 L HN 0.096 nan 8.230 nan 0.000 0.451 187 S N 0.000 115.640 115.700 -0.099 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 187 S CB 0.000 63.229 63.200 0.048 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517