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 2jlm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFSXXXTTLF RFVECTEDQH ALEILEILND AIINSTALYD YKPRSKESMA DATA SEQUENCE AWFATKRQNN FPIIGAVNEV GQLLGFASWG SFRAFPAYKY TVEHSVYIHK DATA SEQUENCE DYRGLGLSKH LMNELIKRAV ESEVHVMVGC IDATNVASIQ LHQKLGFIHS DATA SEQUENCE GTIQQAGFKF GRWLDAAFYQ LTLDTPLHPQ DD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 F N -0.022 119.932 119.950 0.007 0.000 2.599 2 F HA 0.925 5.454 4.527 0.002 0.000 0.311 2 F C 0.676 176.481 175.800 0.009 0.000 1.076 2 F CA -1.303 56.703 58.000 0.010 0.000 0.937 2 F CB 0.929 39.937 39.000 0.013 0.000 1.282 2 F HN 1.803 nan 8.300 nan 0.000 0.460 8 T N 3.442 118.064 114.554 0.113 0.000 2.749 8 T HA 0.647 4.998 4.350 0.002 0.000 0.287 8 T C -0.505 174.300 174.700 0.175 0.000 0.970 8 T CA -0.431 61.765 62.100 0.159 0.000 0.980 8 T CB 0.754 69.762 68.868 0.234 0.000 0.924 8 T HN 0.606 nan 8.240 nan 0.000 0.456 9 L N 5.589 126.892 121.223 0.135 0.000 2.346 9 L HA 0.892 5.233 4.340 0.002 0.000 0.276 9 L C -1.199 175.732 176.870 0.102 0.000 1.006 9 L CA -0.703 54.183 54.840 0.077 0.000 0.817 9 L CB 0.835 42.892 42.059 -0.004 0.000 1.272 9 L HN 0.689 nan 8.230 nan 0.000 0.421 10 F N 2.929 122.802 119.950 -0.128 0.000 2.662 10 F HA 0.842 5.370 4.527 0.002 0.000 0.312 10 F C -1.300 174.349 175.800 -0.250 0.000 1.113 10 F CA -0.995 56.904 58.000 -0.169 0.000 0.951 10 F CB 1.303 40.196 39.000 -0.178 0.000 1.344 10 F HN 0.653 nan 8.300 nan 0.000 0.462 11 R N 0.973 121.387 120.500 -0.144 0.000 2.836 11 R HA 0.643 4.984 4.340 0.002 0.000 0.269 11 R C -2.043 174.234 176.300 -0.039 0.000 1.010 11 R CA -0.868 55.059 56.100 -0.288 0.000 0.930 11 R CB 1.922 32.135 30.300 -0.144 0.000 1.218 11 R HN 0.710 nan 8.270 nan 0.000 0.473 12 F N 1.123 121.132 119.950 0.099 0.000 2.384 12 F HA 0.445 4.973 4.527 0.002 0.000 0.338 12 F C 0.603 176.449 175.800 0.076 0.000 1.103 12 F CA -0.809 57.263 58.000 0.120 0.000 1.157 12 F CB 2.049 41.110 39.000 0.103 0.000 1.167 12 F HN 0.338 nan 8.300 nan 0.000 0.529 13 V N -0.720 119.361 119.914 0.279 0.000 2.962 13 V HA 0.517 4.638 4.120 0.002 0.000 0.313 13 V C -0.777 175.398 176.094 0.135 0.000 1.099 13 V CA -1.060 61.345 62.300 0.174 0.000 0.971 13 V CB 2.004 33.917 31.823 0.151 0.000 1.028 13 V HN 0.558 nan 8.190 nan 0.000 0.430 14 E N 1.812 122.088 120.200 0.127 0.000 1.941 14 E HA 0.283 4.634 4.350 0.002 0.000 0.275 14 E C -0.183 176.516 176.600 0.165 0.000 1.113 14 E CA -0.070 56.395 56.400 0.108 0.000 0.878 14 E CB 0.776 30.527 29.700 0.085 0.000 1.070 14 E HN 0.854 nan 8.360 nan 0.000 0.399 15 C N 2.894 122.280 119.300 0.145 0.000 2.665 15 C HA 0.234 4.695 4.460 0.002 0.000 0.416 15 C C 1.250 176.488 174.990 0.413 0.000 1.305 15 C CA -0.178 59.004 59.018 0.274 0.000 1.903 15 C CB -0.566 27.239 27.740 0.108 0.000 2.704 15 C HN 0.703 nan 8.230 nan 0.000 0.629 16 T N -1.197 113.662 114.554 0.507 0.000 2.906 16 T HA 0.326 4.677 4.350 0.002 0.000 0.295 16 T C 0.524 175.158 174.700 -0.110 0.000 1.061 16 T CA -0.602 61.622 62.100 0.206 0.000 1.000 16 T CB 1.442 70.340 68.868 0.049 0.000 1.103 16 T HN 0.770 nan 8.240 nan 0.000 0.486 17 E N 1.303 121.142 120.200 -0.600 0.000 2.130 17 E HA -0.223 4.128 4.350 0.002 0.000 0.196 17 E C 2.022 178.279 176.600 -0.571 0.000 0.998 17 E CA 2.286 57.911 56.400 -1.291 0.000 0.806 17 E CB -0.672 28.407 29.700 -1.035 0.000 0.738 17 E HN 0.900 nan 8.360 nan 0.000 0.459 18 D N 0.231 120.430 120.400 -0.334 0.000 2.104 18 D HA -0.228 4.413 4.640 0.002 0.000 0.194 18 D C 1.934 178.083 176.300 -0.251 0.000 0.994 18 D CA 1.735 55.595 54.000 -0.233 0.000 0.830 18 D CB -0.598 40.105 40.800 -0.162 0.000 0.959 18 D HN 0.374 nan 8.370 nan 0.000 0.452 19 Q N -1.596 117.997 119.800 -0.345 0.000 2.163 19 Q HA 0.068 4.409 4.340 0.002 0.000 0.198 19 Q C 1.487 177.181 176.000 -0.511 0.000 0.954 19 Q CA 1.251 56.737 55.803 -0.527 0.000 0.851 19 Q CB 0.238 28.428 28.738 -0.914 0.000 0.928 19 Q HN 0.809 nan 8.270 nan 0.000 0.459 20 H N -1.479 117.568 119.070 -0.039 0.000 3.058 20 H HA 0.369 4.926 4.556 0.002 0.000 0.266 20 H C 1.556 176.903 175.328 0.033 0.000 1.135 20 H CA 0.230 56.291 56.048 0.021 0.000 1.174 20 H CB 0.537 30.349 29.762 0.083 0.000 1.581 20 H HN 0.204 nan 8.280 nan 0.000 0.553 21 A N 1.467 124.288 122.820 0.001 0.000 1.940 21 A HA -0.253 4.068 4.320 0.002 0.000 0.221 21 A C 2.120 179.740 177.584 0.060 0.000 1.190 21 A CA 2.011 54.062 52.037 0.023 0.000 0.647 21 A CB -0.741 18.164 19.000 -0.159 0.000 0.821 21 A HN 0.488 nan 8.150 nan 0.000 0.457 22 L N -0.608 120.629 121.223 0.023 0.000 2.023 22 L HA -0.165 4.176 4.340 0.002 0.000 0.205 22 L C 2.603 179.500 176.870 0.045 0.000 1.073 22 L CA 2.066 56.921 54.840 0.024 0.000 0.745 22 L CB -0.447 41.619 42.059 0.013 0.000 0.900 22 L HN 0.556 nan 8.230 nan 0.000 0.435 23 E N 0.094 120.339 120.200 0.076 0.000 2.077 23 E HA -0.242 4.109 4.350 0.002 0.000 0.193 23 E C 2.245 178.895 176.600 0.083 0.000 0.989 23 E CA 1.554 58.016 56.400 0.103 0.000 0.800 23 E CB -0.231 29.551 29.700 0.137 0.000 0.746 23 E HN 0.574 nan 8.360 nan 0.000 0.452 24 I N 0.992 121.574 120.570 0.019 0.000 2.202 24 I HA -0.238 3.933 4.170 0.002 0.000 0.242 24 I C 2.539 178.569 176.117 -0.146 0.000 1.091 24 I CA 0.555 61.770 61.300 -0.143 0.000 1.368 24 I CB -0.156 37.591 38.000 -0.422 0.000 1.058 24 I HN 0.115 nan 8.210 nan 0.000 0.410 25 L N 0.965 122.123 121.223 -0.109 0.000 2.079 25 L HA -0.230 4.111 4.340 0.002 0.000 0.210 25 L C 2.303 179.129 176.870 -0.073 0.000 1.081 25 L CA 1.922 56.692 54.840 -0.116 0.000 0.752 25 L CB -0.616 41.410 42.059 -0.055 0.000 0.896 25 L HN 0.208 nan 8.230 nan 0.000 0.433 26 E N -0.441 119.749 120.200 -0.017 0.000 2.072 26 E HA -0.199 4.152 4.350 0.002 0.000 0.191 26 E C 2.279 178.875 176.600 -0.007 0.000 0.985 26 E CA 1.572 57.975 56.400 0.005 0.000 0.801 26 E CB -0.201 29.530 29.700 0.052 0.000 0.750 26 E HN 0.578 nan 8.360 nan 0.000 0.452 27 I N 1.236 121.826 120.570 0.033 0.000 2.208 27 I HA -0.308 3.863 4.170 0.002 0.000 0.245 27 I C 2.407 178.494 176.117 -0.051 0.000 1.097 27 I CA 1.066 62.388 61.300 0.037 0.000 1.363 27 I CB -0.219 37.904 38.000 0.205 0.000 1.051 27 I HN 0.138 nan 8.210 nan 0.000 0.413 28 L N 0.277 121.423 121.223 -0.129 0.000 2.056 28 L HA -0.204 4.137 4.340 0.002 0.000 0.207 28 L C 2.268 179.044 176.870 -0.158 0.000 1.078 28 L CA 1.273 55.952 54.840 -0.270 0.000 0.749 28 L CB -0.724 41.115 42.059 -0.366 0.000 0.901 28 L HN 0.345 nan 8.230 nan 0.000 0.433 29 N N 0.096 118.733 118.700 -0.105 0.000 2.188 29 N HA -0.206 4.535 4.740 0.002 0.000 0.184 29 N C 1.477 176.965 175.510 -0.037 0.000 1.018 29 N CA 1.491 54.503 53.050 -0.063 0.000 0.858 29 N CB -0.292 38.168 38.487 -0.045 0.000 0.989 29 N HN 0.374 nan 8.380 nan 0.000 0.426 30 D N 0.383 120.759 120.400 -0.041 0.000 2.123 30 D HA -0.067 4.574 4.640 0.002 0.000 0.196 30 D C 1.762 178.061 176.300 -0.001 0.000 0.992 30 D CA 1.432 55.414 54.000 -0.030 0.000 0.833 30 D CB -0.011 40.750 40.800 -0.066 0.000 0.954 30 D HN 0.225 nan 8.370 nan 0.000 0.455 31 A N 0.060 122.882 122.820 0.003 0.000 1.930 31 A HA -0.051 4.270 4.320 0.002 0.000 0.217 31 A C 2.395 180.016 177.584 0.062 0.000 1.175 31 A CA 0.935 53.006 52.037 0.057 0.000 0.627 31 A CB -0.725 18.347 19.000 0.120 0.000 0.815 31 A HN 0.391 nan 8.150 nan 0.000 0.443 32 I N -0.457 120.120 120.570 0.013 0.000 2.226 32 I HA -0.251 3.920 4.170 0.002 0.000 0.245 32 I C 2.401 178.532 176.117 0.024 0.000 1.100 32 I CA 1.299 62.596 61.300 -0.004 0.000 1.374 32 I CB -0.276 37.702 38.000 -0.036 0.000 1.057 32 I HN 0.242 nan 8.210 nan 0.000 0.413 33 I N 0.297 120.896 120.570 0.049 0.000 2.406 33 I HA -0.074 4.097 4.170 0.002 0.000 0.249 33 I C 1.733 177.970 176.117 0.199 0.000 1.122 33 I CA 1.075 62.429 61.300 0.091 0.000 1.431 33 I CB -1.014 37.017 38.000 0.053 0.000 1.087 33 I HN 0.384 nan 8.210 nan 0.000 0.424 34 N N -0.255 118.538 118.700 0.155 0.000 2.184 34 N HA 0.131 4.872 4.740 0.002 0.000 0.206 34 N C 0.520 176.091 175.510 0.102 0.000 1.151 34 N CA 0.642 53.759 53.050 0.111 0.000 0.878 34 N CB 0.844 39.343 38.487 0.020 0.000 1.014 34 N HN 0.603 nan 8.380 nan 0.000 0.512 35 S N -0.913 114.911 115.700 0.206 0.000 2.661 35 S HA 0.365 4.836 4.470 0.002 0.000 0.285 35 S C 0.471 175.238 174.600 0.277 0.000 1.138 35 S CA -0.534 57.769 58.200 0.173 0.000 0.855 35 S CB 1.513 64.768 63.200 0.092 0.000 1.136 35 S HN 0.055 nan 8.310 nan 0.000 0.484 36 T N -1.930 112.753 114.554 0.214 0.000 3.244 36 T HA 0.507 4.859 4.350 0.002 0.000 0.254 36 T C 1.290 176.126 174.700 0.226 0.000 1.024 36 T CA 0.168 62.369 62.100 0.168 0.000 0.920 36 T CB -0.200 68.753 68.868 0.141 0.000 1.042 36 T HN 0.868 nan 8.240 nan 0.000 0.572 37 A N 1.101 124.031 122.820 0.183 0.000 1.903 37 A HA 0.489 4.810 4.320 0.002 0.000 0.213 37 A C 0.919 178.644 177.584 0.235 0.000 1.185 37 A CA 0.226 52.359 52.037 0.160 0.000 0.628 37 A CB -0.084 18.976 19.000 0.099 0.000 0.830 37 A HN 0.567 nan 8.150 nan 0.000 0.446 38 L N -0.745 120.634 121.223 0.259 0.000 2.322 38 L HA 0.332 4.673 4.340 0.002 0.000 0.279 38 L C -0.330 176.692 176.870 0.253 0.000 1.036 38 L CA -0.523 54.464 54.840 0.245 0.000 0.807 38 L CB 1.506 43.649 42.059 0.140 0.000 1.226 38 L HN 0.445 nan 8.230 nan 0.000 0.433 39 Y N 0.892 121.147 120.300 -0.074 0.000 2.718 39 Y HA 0.082 4.633 4.550 0.001 0.000 0.322 39 Y C -0.174 175.551 175.900 -0.291 0.000 1.122 39 Y CA -0.990 57.005 58.100 -0.175 0.000 1.348 39 Y CB 0.309 38.702 38.460 -0.112 0.000 1.174 39 Y HN 0.608 nan 8.280 nan 0.000 0.523 40 D N -1.518 118.790 120.400 -0.154 0.000 2.253 40 D HA 0.110 4.751 4.640 0.002 0.000 0.249 40 D C 0.105 176.196 176.300 -0.348 0.000 1.049 40 D CA -0.205 53.663 54.000 -0.220 0.000 0.929 40 D CB 0.964 41.719 40.800 -0.074 0.000 1.176 40 D HN 0.148 nan 8.370 nan 0.000 0.437 41 Y N 0.166 120.412 120.300 -0.089 0.000 2.343 41 Y HA 0.171 4.722 4.550 0.001 0.000 0.294 41 Y C 1.598 177.440 175.900 -0.096 0.000 1.122 41 Y CA 0.408 58.426 58.100 -0.137 0.000 1.173 41 Y CB 0.283 38.676 38.460 -0.110 0.000 1.077 41 Y HN 0.264 nan 8.280 nan 0.000 0.542 42 K N 1.288 121.749 120.400 0.102 0.000 2.118 42 K HA 0.489 4.811 4.320 0.002 0.000 0.254 42 K C -2.911 173.699 176.600 0.016 0.000 0.961 42 K CA -2.299 54.019 56.287 0.052 0.000 0.876 42 K CB -0.577 31.956 32.500 0.054 0.000 1.077 42 K HN -0.187 nan 8.250 nan 0.000 0.440 43 P HA 0.080 nan 4.420 nan 0.000 0.265 43 P C -0.522 176.772 177.300 -0.010 0.000 1.187 43 P CA -0.067 63.028 63.100 -0.009 0.000 0.766 43 P CB 0.414 32.112 31.700 -0.004 0.000 0.820 44 R N 1.246 121.729 120.500 -0.029 0.000 2.459 44 R HA 0.367 4.708 4.340 0.002 0.000 0.281 44 R C 0.563 176.855 176.300 -0.014 0.000 1.050 44 R CA -0.397 55.688 56.100 -0.025 0.000 1.055 44 R CB 0.615 30.879 30.300 -0.060 0.000 1.045 44 R HN 0.555 nan 8.270 nan 0.000 0.495 45 S N 0.895 116.597 115.700 0.004 0.000 2.617 45 S HA 0.208 4.679 4.470 0.002 0.000 0.269 45 S C 1.358 175.968 174.600 0.016 0.000 1.292 45 S CA -0.350 57.857 58.200 0.011 0.000 1.010 45 S CB 1.562 64.774 63.200 0.021 0.000 0.944 45 S HN 0.711 nan 8.310 nan 0.000 0.536 46 K N 0.601 121.011 120.400 0.018 0.000 2.097 46 K HA 0.023 4.344 4.320 0.002 0.000 0.206 46 K C 2.452 179.079 176.600 0.045 0.000 1.049 46 K CA 1.980 58.282 56.287 0.026 0.000 0.933 46 K CB -2.123 30.386 32.500 0.016 0.000 0.717 46 K HN 0.944 nan 8.250 nan 0.000 0.442 47 E N 0.495 120.719 120.200 0.040 0.000 2.085 47 E HA -0.113 4.238 4.350 0.002 0.000 0.194 47 E C 2.604 179.249 176.600 0.075 0.000 0.994 47 E CA 2.186 58.616 56.400 0.050 0.000 0.801 47 E CB -1.320 28.403 29.700 0.038 0.000 0.743 47 E HN 0.873 nan 8.360 nan 0.000 0.453 48 S N -0.085 115.659 115.700 0.073 0.000 2.383 48 S HA -0.013 4.458 4.470 0.002 0.000 0.227 48 S C 2.223 176.917 174.600 0.157 0.000 1.026 48 S CA 1.806 60.065 58.200 0.098 0.000 0.981 48 S CB -0.242 62.999 63.200 0.069 0.000 0.818 48 S HN 0.338 nan 8.310 nan 0.000 0.472 49 M N 1.332 121.017 119.600 0.142 0.000 2.149 49 M HA -0.078 4.403 4.480 0.002 0.000 0.261 49 M C 2.617 179.169 176.300 0.420 0.000 1.064 49 M CA 1.377 56.820 55.300 0.238 0.000 1.102 49 M CB -1.406 31.294 32.600 0.166 0.000 1.369 49 M HN 0.521 nan 8.290 nan 0.000 0.408 50 A N -0.057 122.921 122.820 0.263 0.000 1.933 50 A HA -0.030 4.291 4.320 0.002 0.000 0.218 50 A C 2.394 180.129 177.584 0.251 0.000 1.175 50 A CA 2.107 54.282 52.037 0.229 0.000 0.628 50 A CB -0.823 nan 19.000 nan 0.000 0.814 50 A HN 0.497 nan 8.150 nan 0.000 0.444 51 A N -1.757 121.193 122.820 0.216 0.000 1.930 51 A HA -0.097 4.224 4.320 0.002 0.000 0.217 51 A C 1.951 179.666 177.584 0.219 0.000 1.175 51 A CA 1.403 53.547 52.037 0.178 0.000 0.627 51 A CB -0.825 18.260 19.000 0.141 0.000 0.815 51 A HN 0.836 nan 8.150 nan 0.000 0.443 52 W N -0.169 121.183 121.300 0.087 0.000 2.333 52 W HA -0.205 4.456 4.660 0.002 0.000 0.316 52 W C 1.739 178.257 176.519 -0.001 0.000 1.215 52 W CA 2.085 59.444 57.345 0.023 0.000 1.278 52 W CB -0.506 28.930 29.460 -0.040 0.000 1.154 52 W HN 0.292 nan 8.180 nan 0.000 0.486 53 F N 0.634 120.709 119.950 0.209 0.000 2.134 53 F HA -0.193 4.335 4.527 0.001 0.000 0.299 53 F C 2.625 178.369 175.800 -0.093 0.000 1.097 53 F CA 2.203 60.202 58.000 -0.001 0.000 1.264 53 F CB -1.301 37.778 39.000 0.131 0.000 1.001 53 F HN -0.006 nan 8.300 nan 0.000 0.479 54 A N -0.208 122.707 122.820 0.158 0.000 1.892 54 A HA -0.252 4.069 4.320 0.002 0.000 0.218 54 A C 2.225 179.790 177.584 -0.032 0.000 1.188 54 A CA 2.576 54.648 52.037 0.058 0.000 0.631 54 A CB -1.419 17.618 19.000 0.062 0.000 0.822 54 A HN 0.373 nan 8.150 nan 0.000 0.447 55 T N 0.289 114.803 114.554 -0.066 0.000 2.684 55 T HA -0.156 4.195 4.350 0.002 0.000 0.267 55 T C 1.946 176.536 174.700 -0.183 0.000 1.036 55 T CA 1.574 63.610 62.100 -0.107 0.000 1.148 55 T CB -0.200 68.619 68.868 -0.081 0.000 0.863 55 T HN 0.410 nan 8.240 nan 0.000 0.436 56 K N 1.261 121.504 120.400 -0.262 0.000 2.032 56 K HA -0.012 4.309 4.320 0.002 0.000 0.209 56 K C 2.499 178.973 176.600 -0.210 0.000 1.048 56 K CA 1.199 57.336 56.287 -0.249 0.000 0.927 56 K CB -0.411 31.820 32.500 -0.448 0.000 0.712 56 K HN 0.336 nan 8.250 nan 0.000 0.441 57 R N 1.088 121.511 120.500 -0.129 0.000 2.080 57 R HA -0.141 4.201 4.340 0.002 0.000 0.236 57 R C 2.552 178.769 176.300 -0.139 0.000 1.137 57 R CA 1.534 57.580 56.100 -0.089 0.000 0.943 57 R CB -0.253 30.034 30.300 -0.023 0.000 0.846 57 R HN 0.355 nan 8.270 nan 0.000 0.431 58 Q N -0.097 119.615 119.800 -0.147 0.000 2.112 58 Q HA -0.150 4.191 4.340 0.002 0.000 0.206 58 Q C 1.271 177.125 176.000 -0.243 0.000 0.987 58 Q CA 1.322 57.032 55.803 -0.155 0.000 0.858 58 Q CB -0.020 28.642 28.738 -0.126 0.000 0.905 58 Q HN 0.375 nan 8.270 nan 0.000 0.420 59 N N -0.738 117.697 118.700 -0.442 0.000 2.280 59 N HA -0.007 4.734 4.740 0.002 0.000 0.192 59 N C 0.060 175.207 175.510 -0.604 0.000 1.109 59 N CA 0.797 53.420 53.050 -0.711 0.000 0.855 59 N CB 0.223 37.771 38.487 -1.564 0.000 0.974 59 N HN 0.374 nan 8.380 nan 0.000 0.482 60 N N 0.742 119.227 118.700 -0.358 0.000 2.738 60 N HA -0.217 4.524 4.740 0.002 0.000 0.249 60 N C -0.289 175.174 175.510 -0.079 0.000 1.047 60 N CA 0.673 53.624 53.050 -0.164 0.000 0.707 60 N CB -2.762 35.687 38.487 -0.063 0.000 0.937 60 N HN 0.311 nan 8.380 nan 0.000 0.545 61 F N 0.167 120.036 119.950 -0.136 0.000 2.438 61 F HA 0.414 4.942 4.527 0.002 0.000 0.356 61 F C -1.265 174.255 175.800 -0.467 0.000 1.099 61 F CA -2.059 55.737 58.000 -0.339 0.000 1.185 61 F CB 1.356 40.188 39.000 -0.279 0.000 1.115 61 F HN 0.182 nan 8.300 nan 0.000 0.526 62 P HA 0.169 nan 4.420 nan 0.000 0.271 62 P C -0.663 176.468 177.300 -0.282 0.000 1.218 62 P CA 0.072 62.919 63.100 -0.422 0.000 0.780 62 P CB 1.395 32.699 31.700 -0.660 0.000 0.901 63 I N 3.279 123.780 120.570 -0.115 0.000 2.521 63 I HA 0.355 4.526 4.170 0.002 0.000 0.277 63 I C 0.236 176.383 176.117 0.051 0.000 1.054 63 I CA -0.627 60.682 61.300 0.015 0.000 1.117 63 I CB 1.035 39.065 38.000 0.049 0.000 1.217 63 I HN 0.109 nan 8.210 nan 0.000 0.469 64 I N 4.669 125.273 120.570 0.057 0.000 2.365 64 I HA 0.552 4.723 4.170 0.002 0.000 0.291 64 I C 0.808 177.013 176.117 0.147 0.000 1.004 64 I CA -0.225 61.102 61.300 0.045 0.000 1.311 64 I CB 1.576 39.527 38.000 -0.082 0.000 1.401 64 I HN 0.573 nan 8.210 nan 0.000 0.491 65 G N 3.888 112.781 108.800 0.154 0.000 2.473 65 G HA2 0.764 4.725 3.960 0.002 0.000 0.321 65 G HA3 0.764 4.725 3.960 0.002 0.000 0.321 65 G C -1.422 173.649 174.900 0.285 0.000 1.200 65 G CA -0.669 44.531 45.100 0.166 0.000 0.963 65 G HN 0.742 nan 8.290 nan 0.000 0.483 66 A N 0.526 123.472 122.820 0.210 0.000 2.311 66 A HA 0.716 5.037 4.320 0.002 0.000 0.306 66 A C -0.836 176.780 177.584 0.053 0.000 1.189 66 A CA -0.497 51.654 52.037 0.191 0.000 0.791 66 A CB 1.571 20.555 19.000 -0.026 0.000 1.172 66 A HN 0.857 nan 8.150 nan 0.000 0.481 67 V N 3.870 123.846 119.914 0.104 0.000 2.628 67 V HA 0.357 4.478 4.120 0.002 0.000 0.306 67 V C -0.124 175.997 176.094 0.044 0.000 1.045 67 V CA -0.879 61.441 62.300 0.034 0.000 0.905 67 V CB 1.953 33.815 31.823 0.064 0.000 0.997 67 V HN 1.077 nan 8.190 nan 0.000 0.436 68 N N 2.646 121.328 118.700 -0.029 0.000 2.379 68 N HA 0.118 4.859 4.740 0.002 0.000 0.260 68 N C 0.970 176.492 175.510 0.019 0.000 1.254 68 N CA -0.333 52.718 53.050 0.001 0.000 0.958 68 N CB 0.465 38.922 38.487 -0.051 0.000 1.208 68 N HN 0.768 nan 8.380 nan 0.000 0.532 69 E N -0.368 119.848 120.200 0.027 0.000 2.065 69 E HA -0.230 4.121 4.350 0.002 0.000 0.201 69 E C 1.406 178.016 176.600 0.017 0.000 1.016 69 E CA 2.240 58.650 56.400 0.016 0.000 0.818 69 E CB -0.153 29.557 29.700 0.018 0.000 0.749 69 E HN 0.445 nan 8.360 nan 0.000 0.453 70 V N -0.393 119.533 119.914 0.021 0.000 2.380 70 V HA -0.159 3.962 4.120 0.002 0.000 0.251 70 V C 1.996 178.101 176.094 0.020 0.000 1.063 70 V CA 1.782 64.094 62.300 0.020 0.000 1.055 70 V CB -0.735 31.103 31.823 0.025 0.000 0.657 70 V HN 0.659 nan 8.190 nan 0.000 0.455 71 G N -1.096 107.716 108.800 0.019 0.000 2.227 71 G HA2 -0.145 3.816 3.960 0.002 0.000 0.168 71 G HA3 -0.145 3.816 3.960 0.002 0.000 0.168 71 G C -0.037 174.884 174.900 0.036 0.000 1.006 71 G CA -0.105 45.015 45.100 0.034 0.000 0.684 71 G HN 0.565 nan 8.290 nan 0.000 0.489 72 Q N 0.110 119.910 119.800 -0.000 0.000 2.352 72 Q HA 0.564 4.905 4.340 0.002 0.000 0.260 72 Q C 0.061 176.026 176.000 -0.058 0.000 0.976 72 Q CA -0.425 55.361 55.803 -0.027 0.000 0.881 72 Q CB 1.667 30.362 28.738 -0.073 0.000 1.235 72 Q HN 0.292 nan 8.270 nan 0.000 0.419 73 L N 3.487 124.700 121.223 -0.017 0.000 2.315 73 L HA 0.068 4.409 4.340 0.002 0.000 0.283 73 L C -0.025 176.783 176.870 -0.103 0.000 1.089 73 L CA 0.647 55.476 54.840 -0.019 0.000 0.833 73 L CB 0.328 42.423 42.059 0.060 0.000 1.170 73 L HN 0.736 nan 8.230 nan 0.000 0.442 74 L N 4.821 125.936 121.223 -0.181 0.000 2.477 74 L HA 0.477 4.818 4.340 0.002 0.000 0.220 74 L C 0.956 177.805 176.870 -0.034 0.000 1.106 74 L CA 0.341 54.990 54.840 -0.318 0.000 0.851 74 L CB -0.450 41.260 42.059 -0.582 0.000 0.994 74 L HN 0.824 nan 8.230 nan 0.000 0.462 75 G N 0.212 109.053 108.800 0.068 0.000 2.328 75 G HA2 0.370 4.331 3.960 0.002 0.000 0.299 75 G HA3 0.370 4.331 3.960 0.002 0.000 0.299 75 G C -1.834 173.222 174.900 0.259 0.000 1.435 75 G CA -0.586 44.605 45.100 0.151 0.000 0.865 75 G HN -0.026 nan 8.290 nan 0.000 0.601 76 F N -1.503 118.506 119.950 0.099 0.000 2.686 76 F HA 0.949 5.477 4.527 0.002 0.000 0.311 76 F C -0.301 175.579 175.800 0.132 0.000 1.128 76 F CA -1.032 57.030 58.000 0.103 0.000 0.946 76 F CB 1.516 40.578 39.000 0.103 0.000 1.336 76 F HN 1.328 nan 8.300 nan 0.000 0.457 77 A N 1.253 124.192 122.820 0.199 0.000 2.454 77 A HA 0.886 5.207 4.320 0.002 0.000 0.302 77 A C -1.002 176.718 177.584 0.226 0.000 1.079 77 A CA -0.318 51.780 52.037 0.102 0.000 0.731 77 A CB 1.708 20.728 19.000 0.033 0.000 1.299 77 A HN 1.263 nan 8.150 nan 0.000 0.413 78 S N -0.591 115.246 115.700 0.227 0.000 2.643 78 S HA 0.833 5.304 4.470 0.002 0.000 0.270 78 S C -2.034 172.698 174.600 0.219 0.000 1.166 78 S CA -0.137 58.159 58.200 0.159 0.000 0.815 78 S CB 0.982 64.364 63.200 0.303 0.000 1.139 78 S HN 1.837 nan 8.310 nan 0.000 0.472 79 W N 0.462 121.783 121.300 0.036 0.000 3.047 79 W HA 0.902 5.562 4.660 0.001 0.000 0.341 79 W C -0.388 175.849 176.519 -0.470 0.000 1.225 79 W CA -0.414 56.871 57.345 -0.100 0.000 1.150 79 W CB 0.419 29.844 29.460 -0.059 0.000 1.470 79 W HN 0.985 nan 8.180 nan 0.000 0.578 80 G N -0.166 108.557 108.800 -0.129 0.000 2.682 80 G HA2 0.454 4.415 3.960 0.002 0.000 0.303 80 G HA3 0.454 4.415 3.960 0.002 0.000 0.303 80 G C -1.292 173.403 174.900 -0.341 0.000 1.341 80 G CA -0.781 43.916 45.100 -0.673 0.000 0.784 80 G HN 0.708 nan 8.290 nan 0.000 0.497 81 S N -0.885 114.752 115.700 -0.105 0.000 2.549 81 S HA 0.189 4.660 4.470 0.002 0.000 0.286 81 S C 0.905 175.568 174.600 0.105 0.000 1.314 81 S CA -0.107 58.147 58.200 0.090 0.000 1.062 81 S CB 0.079 63.373 63.200 0.156 0.000 0.865 81 S HN 0.509 nan 8.310 nan 0.000 0.498 82 F N 5.081 125.007 119.950 -0.041 0.000 2.092 82 F HA 0.336 4.865 4.527 0.003 0.000 0.286 82 F C 1.059 176.775 175.800 -0.141 0.000 1.116 82 F CA 0.401 58.355 58.000 -0.075 0.000 1.185 82 F CB 0.208 39.161 39.000 -0.078 0.000 1.034 82 F HN 0.450 nan 8.300 nan 0.000 0.479 83 R N 0.059 120.240 120.500 -0.531 0.000 2.599 83 R HA 0.532 4.873 4.340 0.002 0.000 0.295 83 R C -0.912 175.304 176.300 -0.139 0.000 0.963 83 R CA -0.521 55.219 56.100 -0.600 0.000 0.883 83 R CB 1.727 31.309 30.300 -1.196 0.000 1.171 83 R HN 0.190 nan 8.270 nan 0.000 0.450 84 A N 4.020 126.839 122.820 -0.002 0.000 3.056 84 A HA 0.402 4.723 4.320 0.002 0.000 0.274 84 A C -0.964 176.516 177.584 -0.173 0.000 1.661 84 A CA 0.056 52.074 52.037 -0.033 0.000 1.363 84 A CB -0.560 18.368 19.000 -0.120 0.000 1.139 84 A HN 0.496 nan 8.150 nan 0.000 0.598 85 F N -0.113 119.930 119.950 0.154 0.000 2.578 85 F HA 0.448 4.976 4.527 0.003 0.000 0.311 85 F C -1.849 174.067 175.800 0.195 0.000 1.094 85 F CA -1.938 56.178 58.000 0.193 0.000 0.923 85 F CB 1.893 41.062 39.000 0.281 0.000 1.230 85 F HN 0.105 nan 8.300 nan 0.000 0.450 86 P HA -0.187 nan 4.420 nan 0.000 0.216 86 P C 1.168 178.522 177.300 0.089 0.000 1.150 86 P CA 1.889 65.064 63.100 0.125 0.000 0.843 86 P CB 0.134 31.878 31.700 0.074 0.000 0.787 87 A N -2.354 120.508 122.820 0.070 0.000 2.239 87 A HA -0.091 4.230 4.320 0.002 0.000 0.209 87 A C 1.139 178.647 177.584 -0.126 0.000 1.171 87 A CA 0.623 52.623 52.037 -0.062 0.000 0.768 87 A CB -1.463 17.460 19.000 -0.129 0.000 0.790 87 A HN 0.227 nan 8.150 nan 0.000 0.478 88 Y N 0.517 120.878 120.300 0.101 0.000 2.470 88 Y HA 0.013 4.563 4.550 0.001 0.000 0.284 88 Y C 2.101 178.046 175.900 0.075 0.000 1.188 88 Y CA 0.428 58.606 58.100 0.130 0.000 1.269 88 Y CB 0.090 38.667 38.460 0.194 0.000 1.094 88 Y HN 0.489 nan 8.280 nan 0.000 0.518 89 K N -0.542 119.889 120.400 0.052 0.000 2.218 89 K HA -0.235 4.086 4.320 0.002 0.000 0.205 89 K C 0.231 176.742 176.600 -0.147 0.000 1.046 89 K CA 1.849 58.065 56.287 -0.118 0.000 0.933 89 K CB -0.591 31.684 32.500 -0.375 0.000 0.728 89 K HN 0.364 nan 8.250 nan 0.000 0.454 90 Y N 1.698 122.072 120.300 0.124 0.000 2.493 90 Y HA 0.227 4.779 4.550 0.003 0.000 0.275 90 Y C 0.144 176.091 175.900 0.079 0.000 1.183 90 Y CA -0.155 58.001 58.100 0.093 0.000 1.258 90 Y CB 0.575 39.087 38.460 0.086 0.000 1.108 90 Y HN -0.084 nan 8.280 nan 0.000 0.521 91 T N 1.584 116.266 114.554 0.213 0.000 2.807 91 T HA 0.618 4.969 4.350 0.002 0.000 0.279 91 T C -0.488 174.242 174.700 0.051 0.000 0.993 91 T CA -0.672 61.509 62.100 0.135 0.000 0.970 91 T CB 1.637 70.662 68.868 0.261 0.000 0.950 91 T HN -0.024 nan 8.240 nan 0.000 0.441 92 V N 0.704 120.555 119.914 -0.104 0.000 2.914 92 V HA 0.756 4.877 4.120 0.002 0.000 0.314 92 V C -0.628 175.436 176.094 -0.049 0.000 1.084 92 V CA -1.151 61.052 62.300 -0.161 0.000 0.963 92 V CB 2.088 33.533 31.823 -0.629 0.000 1.025 92 V HN 0.893 nan 8.190 nan 0.000 0.432 93 E N 1.905 122.136 120.200 0.052 0.000 2.166 93 E HA 0.533 4.884 4.350 0.002 0.000 0.275 93 E C -0.954 175.718 176.600 0.120 0.000 0.941 93 E CA -0.652 55.792 56.400 0.073 0.000 0.784 93 E CB 1.152 30.961 29.700 0.182 0.000 1.115 93 E HN 1.082 nan 8.360 nan 0.000 0.399 94 H N 0.689 119.843 119.070 0.140 0.000 2.567 94 H HA 0.716 5.273 4.556 0.002 0.000 0.345 94 H C -1.036 174.348 175.328 0.093 0.000 1.169 94 H CA -0.880 55.280 56.048 0.187 0.000 1.227 94 H CB 1.634 31.522 29.762 0.209 0.000 1.607 94 H HN 0.305 nan 8.280 nan 0.000 0.534 95 S N 1.189 117.007 115.700 0.197 0.000 2.546 95 S HA 0.546 5.017 4.470 0.002 0.000 0.274 95 S C -1.203 173.345 174.600 -0.087 0.000 1.121 95 S CA -0.706 57.483 58.200 -0.017 0.000 0.887 95 S CB 1.495 64.722 63.200 0.045 0.000 1.094 95 S HN 1.060 nan 8.310 nan 0.000 0.474 96 V N 2.732 122.417 119.914 -0.381 0.000 2.623 96 V HA 0.750 4.871 4.120 0.002 0.000 0.304 96 V C -2.391 173.262 176.094 -0.736 0.000 1.054 96 V CA -0.551 61.497 62.300 -0.420 0.000 0.882 96 V CB 1.204 32.909 31.823 -0.197 0.000 1.002 96 V HN 0.939 nan 8.190 nan 0.000 0.424 97 Y N 6.538 126.509 120.300 -0.549 0.000 2.409 97 Y HA 0.733 5.284 4.550 0.002 0.000 0.343 97 Y C -0.017 175.701 175.900 -0.302 0.000 0.973 97 Y CA -1.176 56.666 58.100 -0.429 0.000 1.064 97 Y CB 1.963 40.115 38.460 -0.514 0.000 1.207 97 Y HN 0.430 nan 8.280 nan 0.000 0.452 98 I N 2.831 123.403 120.570 0.003 0.000 2.441 98 I HA 0.151 4.322 4.170 0.002 0.000 0.295 98 I C 0.356 176.553 176.117 0.134 0.000 0.994 98 I CA -1.044 60.289 61.300 0.056 0.000 1.144 98 I CB 1.033 39.052 38.000 0.032 0.000 1.314 98 I HN 0.720 nan 8.210 nan 0.000 0.445 99 H N 6.333 125.466 119.070 0.104 0.000 3.016 99 H HA -0.029 4.528 4.556 0.002 0.000 0.345 99 H C 0.958 176.381 175.328 0.158 0.000 1.066 99 H CA 0.834 56.971 56.048 0.148 0.000 1.390 99 H CB 1.201 31.071 29.762 0.180 0.000 1.344 99 H HN 0.654 nan 8.280 nan 0.000 0.605 100 K N 3.048 123.272 120.400 -0.293 0.000 2.152 100 K HA -0.147 4.174 4.320 0.002 0.000 0.206 100 K C 0.511 177.159 176.600 0.080 0.000 1.048 100 K CA 1.849 58.076 56.287 -0.101 0.000 0.933 100 K CB 0.215 32.597 32.500 -0.197 0.000 0.721 100 K HN 0.465 nan 8.250 nan 0.000 0.447 101 D N -0.344 120.256 120.400 0.333 0.000 2.349 101 D HA -0.011 4.630 4.640 0.002 0.000 0.215 101 D C 0.158 176.348 176.300 -0.183 0.000 1.016 101 D CA 0.603 54.644 54.000 0.069 0.000 0.870 101 D CB 0.215 41.022 40.800 0.012 0.000 0.917 101 D HN 0.345 nan 8.370 nan 0.000 0.524 102 Y N 0.377 120.761 120.300 0.140 0.000 2.706 102 Y HA 0.258 4.809 4.550 0.002 0.000 0.255 102 Y C 0.732 176.646 175.900 0.022 0.000 1.163 102 Y CA -0.532 57.602 58.100 0.058 0.000 1.174 102 Y CB 0.406 38.887 38.460 0.035 0.000 1.200 102 Y HN -0.349 nan 8.280 nan 0.000 0.544 103 R N -0.292 120.273 120.500 0.108 0.000 2.577 103 R HA 0.422 4.763 4.340 0.002 0.000 0.269 103 R C 1.181 177.494 176.300 0.021 0.000 1.084 103 R CA 0.331 56.462 56.100 0.052 0.000 1.163 103 R CB 0.289 30.605 30.300 0.026 0.000 1.100 103 R HN 0.439 nan 8.270 nan 0.000 0.547 104 G N 0.843 109.644 108.800 0.001 0.000 2.203 104 G HA2 -0.255 3.706 3.960 0.002 0.000 0.263 104 G HA3 -0.255 3.706 3.960 0.002 0.000 0.263 104 G C 0.396 175.298 174.900 0.002 0.000 1.012 104 G CA 0.357 45.452 45.100 -0.008 0.000 0.749 104 G HN 0.525 nan 8.290 nan 0.000 0.512 105 L N -0.943 120.290 121.223 0.016 0.000 2.766 105 L HA 0.461 4.803 4.340 0.002 0.000 0.242 105 L C 2.017 178.902 176.870 0.025 0.000 1.136 105 L CA 0.469 55.333 54.840 0.039 0.000 0.933 105 L CB 0.291 42.398 42.059 0.080 0.000 1.241 105 L HN 0.885 nan 8.230 nan 0.000 0.522 106 G N 0.226 109.005 108.800 -0.035 0.000 2.157 106 G HA2 -0.257 3.704 3.960 0.002 0.000 0.239 106 G HA3 -0.257 3.704 3.960 0.002 0.000 0.239 106 G C 0.813 175.598 174.900 -0.191 0.000 0.982 106 G CA 0.217 45.236 45.100 -0.136 0.000 0.650 106 G HN 0.229 nan 8.290 nan 0.000 0.527 107 L N 0.571 121.746 121.223 -0.080 0.000 2.083 107 L HA -0.080 4.261 4.340 0.002 0.000 0.209 107 L C 2.919 179.760 176.870 -0.050 0.000 1.083 107 L CA 1.873 56.667 54.840 -0.078 0.000 0.752 107 L CB -0.597 41.379 42.059 -0.138 0.000 0.899 107 L HN 0.336 nan 8.230 nan 0.000 0.433 108 S N -0.304 115.346 115.700 -0.084 0.000 2.368 108 S HA -0.218 4.253 4.470 0.002 0.000 0.225 108 S C 1.979 176.516 174.600 -0.105 0.000 1.030 108 S CA 1.369 59.512 58.200 -0.095 0.000 0.999 108 S CB -0.151 62.981 63.200 -0.113 0.000 0.844 108 S HN 0.340 nan 8.310 nan 0.000 0.459 109 K N 0.518 120.830 120.400 -0.147 0.000 2.057 109 K HA -0.149 4.172 4.320 0.002 0.000 0.206 109 K C 1.876 178.444 176.600 -0.052 0.000 1.050 109 K CA 1.454 57.649 56.287 -0.154 0.000 0.935 109 K CB -0.214 32.153 32.500 -0.220 0.000 0.715 109 K HN 0.510 nan 8.250 nan 0.000 0.439 110 H N 0.388 119.524 119.070 0.109 0.000 2.321 110 H HA -0.085 4.472 4.556 0.002 0.000 0.300 110 H C 2.192 177.676 175.328 0.259 0.000 1.087 110 H CA 1.654 57.866 56.048 0.273 0.000 1.319 110 H CB 0.014 30.038 29.762 0.436 0.000 1.379 110 H HN 0.086 nan 8.280 nan 0.000 0.501 111 L N -0.206 121.188 121.223 0.286 0.000 2.083 111 L HA -0.205 4.136 4.340 0.002 0.000 0.209 111 L C 2.239 179.096 176.870 -0.023 0.000 1.083 111 L CA 0.628 55.525 54.840 0.095 0.000 0.752 111 L CB -0.173 41.930 42.059 0.073 0.000 0.899 111 L HN 0.396 nan 8.230 nan 0.000 0.433 112 M N -0.714 118.865 119.600 -0.035 0.000 2.132 112 M HA -0.154 4.327 4.480 0.002 0.000 0.263 112 M C 2.055 178.330 176.300 -0.041 0.000 1.065 112 M CA 1.441 56.686 55.300 -0.092 0.000 1.122 112 M CB -1.279 31.213 32.600 -0.181 0.000 1.365 112 M HN 0.259 nan 8.290 nan 0.000 0.411 113 N N 0.383 119.089 118.700 0.009 0.000 2.069 113 N HA -0.190 4.551 4.740 0.002 0.000 0.191 113 N C 1.698 177.210 175.510 0.004 0.000 1.031 113 N CA 1.325 54.396 53.050 0.036 0.000 0.852 113 N CB -0.267 38.284 38.487 0.107 0.000 1.018 113 N HN 0.309 nan 8.380 nan 0.000 0.423 114 E N 0.732 120.893 120.200 -0.065 0.000 2.077 114 E HA -0.083 4.268 4.350 0.002 0.000 0.193 114 E C 1.893 178.433 176.600 -0.101 0.000 0.989 114 E CA 0.490 56.771 56.400 -0.199 0.000 0.800 114 E CB -0.355 28.934 29.700 -0.686 0.000 0.746 114 E HN 0.157 nan 8.360 nan 0.000 0.452 115 L N 0.241 121.432 121.223 -0.053 0.000 2.046 115 L HA -0.071 4.270 4.340 0.002 0.000 0.208 115 L C 2.065 179.040 176.870 0.175 0.000 1.077 115 L CA 1.506 56.394 54.840 0.080 0.000 0.747 115 L CB -0.314 41.802 42.059 0.095 0.000 0.896 115 L HN 0.251 nan 8.230 nan 0.000 0.432 116 I N -1.391 119.223 120.570 0.073 0.000 2.286 116 I HA -0.331 3.840 4.170 0.002 0.000 0.248 116 I C 2.524 178.676 176.117 0.058 0.000 1.115 116 I CA 0.935 62.264 61.300 0.049 0.000 1.392 116 I CB -0.502 37.498 38.000 0.001 0.000 1.065 116 I HN 0.074 nan 8.210 nan 0.000 0.418 117 K N 0.358 120.788 120.400 0.051 0.000 2.009 117 K HA -0.231 4.090 4.320 0.002 0.000 0.210 117 K C 2.164 178.823 176.600 0.098 0.000 1.049 117 K CA 1.689 58.008 56.287 0.053 0.000 0.929 117 K CB -0.695 31.826 32.500 0.035 0.000 0.714 117 K HN 0.248 nan 8.250 nan 0.000 0.440 118 R N 0.708 121.291 120.500 0.140 0.000 2.103 118 R HA -0.066 4.275 4.340 0.002 0.000 0.242 118 R C 2.211 178.746 176.300 0.392 0.000 1.142 118 R CA 1.894 58.136 56.100 0.236 0.000 0.960 118 R CB -0.972 29.449 30.300 0.200 0.000 0.858 118 R HN 0.378 nan 8.270 nan 0.000 0.439 119 A N -0.621 122.409 122.820 0.350 0.000 1.933 119 A HA -0.104 4.217 4.320 0.002 0.000 0.218 119 A C 2.294 179.903 177.584 0.042 0.000 1.175 119 A CA 1.745 53.817 52.037 0.059 0.000 0.628 119 A CB -0.579 18.322 19.000 -0.165 0.000 0.814 119 A HN 0.190 nan 8.150 nan 0.000 0.444 120 V N 0.186 120.133 119.914 0.055 0.000 2.427 120 V HA -0.232 3.889 4.120 0.002 0.000 0.248 120 V C 2.209 178.343 176.094 0.067 0.000 1.051 120 V CA 2.137 64.459 62.300 0.036 0.000 1.048 120 V CB -0.848 30.988 31.823 0.021 0.000 0.666 120 V HN 0.665 nan 8.190 nan 0.000 0.456 121 E N 0.124 120.384 120.200 0.101 0.000 2.347 121 E HA -0.086 4.265 4.350 0.002 0.000 0.196 121 E C 1.866 178.548 176.600 0.137 0.000 1.008 121 E CA 1.114 57.578 56.400 0.106 0.000 0.852 121 E CB -0.058 29.707 29.700 0.108 0.000 0.783 121 E HN 0.491 nan 8.360 nan 0.000 0.505 122 S N 0.221 116.028 115.700 0.178 0.000 2.540 122 S HA 0.031 4.502 4.470 0.002 0.000 0.218 122 S C -0.028 174.677 174.600 0.175 0.000 0.977 122 S CA -0.149 58.186 58.200 0.226 0.000 0.918 122 S CB 0.429 63.878 63.200 0.415 0.000 0.806 122 S HN 0.152 nan 8.310 nan 0.000 0.496 123 E N 0.200 120.471 120.200 0.120 0.000 2.957 123 E HA -0.128 4.223 4.350 0.002 0.000 0.287 123 E C -0.480 176.197 176.600 0.128 0.000 0.976 123 E CA 0.230 56.696 56.400 0.111 0.000 0.907 123 E CB -2.166 27.629 29.700 0.160 0.000 1.456 123 E HN 0.329 nan 8.360 nan 0.000 0.421 124 V N 0.984 120.925 119.914 0.044 0.000 2.637 124 V HA 0.009 4.130 4.120 0.002 0.000 0.296 124 V C 1.587 177.695 176.094 0.025 0.000 1.046 124 V CA 0.802 63.091 62.300 -0.017 0.000 1.066 124 V CB 1.292 32.948 31.823 -0.279 0.000 0.968 124 V HN 0.291 nan 8.190 nan 0.000 0.483 125 H N 3.864 122.909 119.070 -0.041 0.000 2.439 125 H HA 0.329 4.886 4.556 0.002 0.000 0.299 125 H C 0.097 175.368 175.328 -0.096 0.000 1.033 125 H CA 0.784 56.779 56.048 -0.088 0.000 1.348 125 H CB 0.664 30.369 29.762 -0.094 0.000 1.449 125 H HN 0.371 nan 8.280 nan 0.000 0.544 126 V N 2.193 122.012 119.914 -0.158 0.000 2.577 126 V HA 0.294 4.415 4.120 0.002 0.000 0.303 126 V C -0.686 175.311 176.094 -0.163 0.000 1.042 126 V CA -0.643 61.518 62.300 -0.232 0.000 0.872 126 V CB 1.785 33.496 31.823 -0.185 0.000 0.998 126 V HN 0.226 nan 8.190 nan 0.000 0.423 127 M N 4.641 124.162 119.600 -0.132 0.000 2.238 127 M HA 0.624 5.105 4.480 0.002 0.000 0.350 127 M C -0.971 175.458 176.300 0.215 0.000 1.138 127 M CA -0.709 54.621 55.300 0.050 0.000 1.040 127 M CB 1.926 34.624 32.600 0.164 0.000 1.639 127 M HN 0.351 nan 8.290 nan 0.000 0.451 128 V N 2.096 122.080 119.914 0.117 0.000 2.495 128 V HA 0.718 4.840 4.120 0.002 0.000 0.298 128 V C 0.319 176.390 176.094 -0.038 0.000 1.031 128 V CA -0.688 61.623 62.300 0.018 0.000 0.871 128 V CB 1.770 33.319 31.823 -0.458 0.000 0.988 128 V HN 1.009 nan 8.190 nan 0.000 0.432 129 G N 2.065 110.855 108.800 -0.017 0.000 2.379 129 G HA2 0.481 4.442 3.960 0.002 0.000 0.327 129 G HA3 0.481 4.442 3.960 0.002 0.000 0.327 129 G C -0.839 173.905 174.900 -0.260 0.000 1.145 129 G CA -0.380 44.494 45.100 -0.376 0.000 0.905 129 G HN 0.796 nan 8.290 nan 0.000 0.466 130 C N 4.093 123.181 119.300 -0.353 0.000 2.264 130 C HA 0.759 5.220 4.460 0.002 0.000 0.324 130 C C -0.099 174.627 174.990 -0.440 0.000 1.267 130 C CA -0.689 58.021 59.018 -0.513 0.000 1.618 130 C CB -1.555 25.887 27.740 -0.498 0.000 2.278 130 C HN 0.523 nan 8.230 nan 0.000 0.499 131 I N 4.854 125.185 120.570 -0.399 0.000 2.545 131 I HA 0.284 4.455 4.170 0.002 0.000 0.292 131 I C -0.352 175.658 176.117 -0.179 0.000 1.040 131 I CA -0.470 60.659 61.300 -0.285 0.000 1.068 131 I CB 1.551 39.358 38.000 -0.322 0.000 1.251 131 I HN 0.541 nan 8.210 nan 0.000 0.424 132 D N 4.431 124.778 120.400 -0.088 0.000 2.520 132 D HA -0.012 4.629 4.640 0.002 0.000 0.243 132 D C 1.043 177.331 176.300 -0.021 0.000 1.160 132 D CA 0.383 54.385 54.000 0.003 0.000 0.877 132 D CB 1.473 42.305 40.800 0.053 0.000 1.150 132 D HN 0.708 nan 8.370 nan 0.000 0.494 133 A N 3.215 126.043 122.820 0.013 0.000 2.178 133 A HA -0.141 4.180 4.320 0.002 0.000 0.218 133 A C 1.933 179.517 177.584 -0.000 0.000 1.157 133 A CA 1.799 53.847 52.037 0.020 0.000 0.689 133 A CB -0.503 18.528 19.000 0.052 0.000 0.787 133 A HN 0.694 nan 8.150 nan 0.000 0.465 134 T N -2.974 111.581 114.554 0.001 0.000 3.100 134 T HA 0.028 4.379 4.350 0.002 0.000 0.253 134 T C 0.766 175.445 174.700 -0.034 0.000 1.118 134 T CA 0.341 62.434 62.100 -0.011 0.000 1.058 134 T CB -0.428 68.440 68.868 -0.001 0.000 0.953 134 T HN 0.260 nan 8.240 nan 0.000 0.515 135 N N 2.088 120.757 118.700 -0.051 0.000 2.819 135 N HA 0.115 4.856 4.740 0.002 0.000 0.284 135 N C 1.102 176.552 175.510 -0.099 0.000 1.196 135 N CA -0.150 52.855 53.050 -0.074 0.000 1.114 135 N CB 0.107 38.540 38.487 -0.090 0.000 1.437 135 N HN 0.135 nan 8.380 nan 0.000 0.518 136 V N 2.127 121.994 119.914 -0.078 0.000 2.392 136 V HA -0.278 3.844 4.120 0.002 0.000 0.249 136 V C 2.314 178.354 176.094 -0.090 0.000 1.059 136 V CA 2.172 64.423 62.300 -0.081 0.000 1.051 136 V CB -0.795 30.995 31.823 -0.055 0.000 0.658 136 V HN 0.655 nan 8.190 nan 0.000 0.455 137 A N -0.867 121.907 122.820 -0.078 0.000 1.877 137 A HA -0.249 4.072 4.320 0.002 0.000 0.216 137 A C 2.567 180.101 177.584 -0.082 0.000 1.186 137 A CA 2.368 54.362 52.037 -0.071 0.000 0.620 137 A CB -0.813 18.151 19.000 -0.060 0.000 0.822 137 A HN 0.488 nan 8.150 nan 0.000 0.443 138 S N -0.596 115.045 115.700 -0.099 0.000 2.368 138 S HA -0.078 4.393 4.470 0.002 0.000 0.224 138 S C 1.916 176.444 174.600 -0.119 0.000 1.029 138 S CA 1.212 59.365 58.200 -0.078 0.000 0.988 138 S CB -0.539 62.586 63.200 -0.125 0.000 0.838 138 S HN 0.471 nan 8.310 nan 0.000 0.462 139 I N 1.170 121.569 120.570 -0.285 0.000 2.163 139 I HA -0.226 3.945 4.170 0.002 0.000 0.243 139 I C 2.856 178.817 176.117 -0.261 0.000 1.085 139 I CA 1.562 62.572 61.300 -0.484 0.000 1.347 139 I CB -0.459 37.286 38.000 -0.424 0.000 1.044 139 I HN 0.443 nan 8.210 nan 0.000 0.408 140 Q N 0.463 120.180 119.800 -0.140 0.000 2.084 140 Q HA -0.249 4.092 4.340 0.002 0.000 0.202 140 Q C 2.301 178.270 176.000 -0.051 0.000 0.978 140 Q CA 1.583 57.343 55.803 -0.072 0.000 0.844 140 Q CB -0.071 28.635 28.738 -0.054 0.000 0.898 140 Q HN 0.368 nan 8.270 nan 0.000 0.426 141 L N 0.439 121.626 121.223 -0.060 0.000 2.012 141 L HA -0.226 4.115 4.340 0.002 0.000 0.210 141 L C 2.063 178.878 176.870 -0.093 0.000 1.073 141 L CA 1.990 56.782 54.840 -0.081 0.000 0.748 141 L CB -0.917 41.073 42.059 -0.115 0.000 0.891 141 L HN 0.337 nan 8.230 nan 0.000 0.431 142 H N -0.822 118.120 119.070 -0.213 0.000 2.387 142 H HA -0.144 4.413 4.556 0.002 0.000 0.299 142 H C 2.147 177.523 175.328 0.079 0.000 1.090 142 H CA 1.764 57.679 56.048 -0.220 0.000 1.332 142 H CB 0.171 29.603 29.762 -0.550 0.000 1.386 142 H HN 0.583 nan 8.280 nan 0.000 0.516 143 Q N 0.513 120.383 119.800 0.117 0.000 2.119 143 Q HA -0.107 4.234 4.340 0.002 0.000 0.201 143 Q C 2.479 178.549 176.000 0.117 0.000 0.972 143 Q CA 0.996 56.891 55.803 0.153 0.000 0.847 143 Q CB 0.242 29.036 28.738 0.094 0.000 0.903 143 Q HN 0.156 nan 8.270 nan 0.000 0.433 144 K N 0.374 120.813 120.400 0.065 0.000 2.211 144 K HA -0.015 4.306 4.320 0.002 0.000 0.203 144 K C 1.770 178.403 176.600 0.055 0.000 1.050 144 K CA 0.653 56.965 56.287 0.041 0.000 0.945 144 K CB -0.233 32.271 32.500 0.006 0.000 0.732 144 K HN 0.316 nan 8.250 nan 0.000 0.451 145 L N -0.654 120.627 121.223 0.098 0.000 2.591 145 L HA 0.271 4.612 4.340 0.002 0.000 0.228 145 L C 1.547 178.479 176.870 0.103 0.000 1.133 145 L CA 0.606 55.515 54.840 0.114 0.000 0.880 145 L CB -0.037 42.125 42.059 0.172 0.000 1.033 145 L HN 0.508 nan 8.230 nan 0.000 0.450 146 G N -0.616 108.254 108.800 0.117 0.000 2.159 146 G HA2 -0.275 3.687 3.960 0.002 0.000 0.227 146 G HA3 -0.275 3.687 3.960 0.002 0.000 0.227 146 G C 0.156 175.068 174.900 0.020 0.000 0.986 146 G CA -0.608 44.511 45.100 0.032 0.000 0.651 146 G HN 0.159 nan 8.290 nan 0.000 0.523 147 F N 0.529 120.535 119.950 0.093 0.000 2.518 147 F HA 0.518 5.045 4.527 0.001 0.000 0.359 147 F C 1.169 177.106 175.800 0.230 0.000 1.118 147 F CA -0.063 58.045 58.000 0.180 0.000 1.287 147 F CB 0.811 39.994 39.000 0.305 0.000 1.132 147 F HN 0.010 nan 8.300 nan 0.000 0.587 148 I N 1.651 122.424 120.570 0.339 0.000 2.562 148 I HA 0.159 4.330 4.170 0.002 0.000 0.301 148 I C 0.208 176.402 176.117 0.129 0.000 1.003 148 I CA -1.148 60.293 61.300 0.235 0.000 1.127 148 I CB 1.544 39.591 38.000 0.079 0.000 1.304 148 I HN 0.592 nan 8.210 nan 0.000 0.446 149 H N 2.706 121.673 119.070 -0.172 0.000 3.017 149 H HA 0.126 4.683 4.556 0.002 0.000 0.276 149 H C 0.743 175.866 175.328 -0.341 0.000 1.062 149 H CA 0.139 55.759 56.048 -0.713 0.000 1.486 149 H CB 0.974 30.445 29.762 -0.485 0.000 1.507 149 H HN 0.718 nan 8.280 nan 0.000 0.508 150 S N 3.125 118.496 115.700 -0.548 0.000 2.406 150 S HA 0.190 4.661 4.470 0.002 0.000 0.224 150 S C 0.888 175.188 174.600 -0.500 0.000 1.030 150 S CA 0.522 58.500 58.200 -0.369 0.000 0.958 150 S CB 0.508 63.597 63.200 -0.186 0.000 0.811 150 S HN 0.982 nan 8.310 nan 0.000 0.489 151 G N -0.454 107.895 108.800 -0.752 0.000 2.341 151 G HA2 0.394 4.355 3.960 0.002 0.000 0.293 151 G HA3 0.394 4.355 3.960 0.002 0.000 0.293 151 G C -1.656 173.201 174.900 -0.071 0.000 1.298 151 G CA -0.749 44.018 45.100 -0.555 0.000 0.868 151 G HN 0.006 nan 8.290 nan 0.000 0.540 152 T N 0.582 115.209 114.554 0.122 0.000 2.928 152 T HA 0.556 4.907 4.350 0.002 0.000 0.296 152 T C -0.296 174.520 174.700 0.194 0.000 1.000 152 T CA -0.284 61.968 62.100 0.254 0.000 0.989 152 T CB 1.294 70.326 68.868 0.273 0.000 1.005 152 T HN 0.538 nan 8.240 nan 0.000 0.442 153 I N 3.603 124.322 120.570 0.249 0.000 2.291 153 I HA 0.214 4.385 4.170 0.002 0.000 0.290 153 I C 0.646 176.850 176.117 0.145 0.000 1.050 153 I CA -0.653 60.756 61.300 0.182 0.000 1.245 153 I CB 0.937 39.075 38.000 0.230 0.000 1.405 153 I HN 0.458 nan 8.210 nan 0.000 0.478 154 Q N 6.424 126.281 119.800 0.096 0.000 2.311 154 Q HA 0.099 4.440 4.340 0.002 0.000 0.272 154 Q C 0.023 176.060 176.000 0.062 0.000 1.012 154 Q CA -0.088 55.762 55.803 0.078 0.000 0.891 154 Q CB 0.500 29.265 28.738 0.045 0.000 1.201 154 Q HN 0.517 nan 8.270 nan 0.000 0.391 155 Q N -0.150 119.717 119.800 0.112 0.000 2.480 155 Q HA -0.321 4.020 4.340 0.002 0.000 0.265 155 Q C 0.588 176.689 176.000 0.168 0.000 1.072 155 Q CA 0.454 56.343 55.803 0.144 0.000 1.018 155 Q CB -1.761 26.904 28.738 -0.121 0.000 1.433 155 Q HN 0.845 nan 8.270 nan 0.000 0.513 156 A N 0.033 122.974 122.820 0.203 0.000 2.015 156 A HA 0.206 4.527 4.320 0.002 0.000 0.219 156 A C 1.123 178.917 177.584 0.350 0.000 1.163 156 A CA 1.379 53.551 52.037 0.225 0.000 0.646 156 A CB 0.079 19.205 19.000 0.210 0.000 0.806 156 A HN 0.510 nan 8.150 nan 0.000 0.448 157 G N -2.484 106.581 108.800 0.442 0.000 2.489 157 G HA2 0.521 4.482 3.960 0.002 0.000 0.327 157 G HA3 0.521 4.482 3.960 0.002 0.000 0.327 157 G C -1.269 173.917 174.900 0.478 0.000 1.189 157 G CA -0.586 44.796 45.100 0.471 0.000 0.962 157 G HN 0.230 nan 8.290 nan 0.000 0.486 158 F N 0.581 120.585 119.950 0.089 0.000 2.579 158 F HA 0.716 5.244 4.527 0.002 0.000 0.325 158 F C -0.378 175.336 175.800 -0.143 0.000 1.162 158 F CA -0.837 57.124 58.000 -0.065 0.000 0.946 158 F CB 1.922 40.819 39.000 -0.171 0.000 1.211 158 F HN 0.445 nan 8.300 nan 0.000 0.447 159 K N 5.028 125.003 120.400 -0.708 0.000 2.562 159 K HA 0.435 4.756 4.320 0.002 0.000 0.267 159 K C -0.839 175.412 176.600 -0.582 0.000 0.938 159 K CA -0.659 55.251 56.287 -0.629 0.000 0.840 159 K CB 1.371 33.453 32.500 -0.697 0.000 1.390 159 K HN 0.495 nan 8.250 nan 0.000 0.428 160 F N 1.490 121.243 119.950 -0.328 0.000 3.100 160 F HA -0.223 4.306 4.527 0.002 0.000 0.283 160 F C 1.023 176.580 175.800 -0.405 0.000 0.900 160 F CA 1.454 59.286 58.000 -0.281 0.000 1.010 160 F CB -1.973 36.902 39.000 -0.208 0.000 1.029 160 F HN 0.986 nan 8.300 nan 0.000 0.637 161 G N -0.024 108.424 108.800 -0.586 0.000 2.166 161 G HA2 -0.349 3.612 3.960 0.002 0.000 0.260 161 G HA3 -0.349 3.612 3.960 0.002 0.000 0.260 161 G C 0.350 174.827 174.900 -0.705 0.000 0.986 161 G CA 0.487 45.237 45.100 -0.584 0.000 0.683 161 G HN 0.949 nan 8.290 nan 0.000 0.527 162 R N -1.534 118.428 120.500 -0.897 0.000 2.837 162 R HA 0.623 4.964 4.340 0.002 0.000 0.271 162 R C -0.430 175.594 176.300 -0.459 0.000 0.993 162 R CA -1.465 54.331 56.100 -0.506 0.000 0.931 162 R CB 1.079 31.282 30.300 -0.162 0.000 1.206 162 R HN 0.132 nan 8.270 nan 0.000 0.474 163 W N 1.927 123.296 121.300 0.116 0.000 2.190 163 W HA 0.355 5.016 4.660 0.001 0.000 0.330 163 W C -0.206 176.363 176.519 0.083 0.000 1.299 163 W CA -0.560 56.893 57.345 0.180 0.000 1.215 163 W CB 0.618 30.195 29.460 0.194 0.000 1.147 163 W HN 0.197 nan 8.180 nan 0.000 0.563 164 L N 3.248 124.691 121.223 0.367 0.000 2.386 164 L HA 0.353 4.694 4.340 0.002 0.000 0.271 164 L C -0.660 176.361 176.870 0.252 0.000 0.993 164 L CA -1.181 53.801 54.840 0.236 0.000 0.819 164 L CB 1.504 43.664 42.059 0.169 0.000 1.294 164 L HN 0.227 nan 8.230 nan 0.000 0.414 165 D N 2.330 122.840 120.400 0.183 0.000 2.249 165 D HA 0.450 5.091 4.640 0.002 0.000 0.246 165 D C -0.161 176.210 176.300 0.118 0.000 1.114 165 D CA 0.000 54.091 54.000 0.151 0.000 0.854 165 D CB 2.031 42.902 40.800 0.117 0.000 1.132 165 D HN 0.537 nan 8.370 nan 0.000 0.461 166 A N 1.797 124.675 122.820 0.097 0.000 2.253 166 A HA 0.642 4.963 4.320 0.002 0.000 0.316 166 A C 0.025 177.536 177.584 -0.122 0.000 1.327 166 A CA -0.644 51.352 52.037 -0.068 0.000 0.917 166 A CB 0.491 19.424 19.000 -0.112 0.000 1.162 166 A HN 0.545 nan 8.150 nan 0.000 0.535 167 A N 2.399 125.120 122.820 -0.165 0.000 2.310 167 A HA 0.779 5.100 4.320 0.002 0.000 0.299 167 A C -0.864 176.578 177.584 -0.238 0.000 1.147 167 A CA -0.268 51.773 52.037 0.007 0.000 0.818 167 A CB 0.133 19.253 19.000 0.200 0.000 1.096 167 A HN 0.672 nan 8.150 nan 0.000 0.495 168 F N 1.092 121.074 119.950 0.053 0.000 2.467 168 F HA 0.523 5.051 4.527 0.002 0.000 0.336 168 F C -0.754 174.961 175.800 -0.142 0.000 1.123 168 F CA -0.127 57.866 58.000 -0.011 0.000 0.964 168 F CB 1.644 40.612 39.000 -0.053 0.000 1.136 168 F HN 0.484 nan 8.300 nan 0.000 0.447 169 Y N 1.956 122.332 120.300 0.127 0.000 2.364 169 Y HA 0.455 5.006 4.550 0.002 0.000 0.340 169 Y C -0.292 175.821 175.900 0.354 0.000 0.975 169 Y CA -0.956 57.263 58.100 0.198 0.000 1.089 169 Y CB 1.948 40.446 38.460 0.063 0.000 1.192 169 Y HN 0.534 nan 8.280 nan 0.000 0.454 170 Q N 2.786 122.843 119.800 0.428 0.000 2.377 170 Q HA 0.718 5.059 4.340 0.002 0.000 0.271 170 Q C -2.100 173.903 176.000 0.005 0.000 1.077 170 Q CA -1.278 54.693 55.803 0.280 0.000 0.820 170 Q CB 2.753 31.494 28.738 0.005 0.000 1.347 170 Q HN 0.628 nan 8.270 nan 0.000 0.444 171 L N 1.836 122.808 121.223 -0.418 0.000 2.325 171 L HA 0.515 4.856 4.340 0.002 0.000 0.281 171 L C -1.162 175.445 176.870 -0.438 0.000 1.004 171 L CA 0.101 54.495 54.840 -0.744 0.000 0.823 171 L CB 2.190 43.334 42.059 -1.526 0.000 1.236 171 L HN 0.816 nan 8.230 nan 0.000 0.415 172 T N 6.257 120.594 114.554 -0.363 0.000 2.767 172 T HA 0.597 4.948 4.350 0.002 0.000 0.288 172 T C 0.057 174.560 174.700 -0.328 0.000 0.963 172 T CA -0.258 61.602 62.100 -0.400 0.000 1.019 172 T CB 0.609 69.268 68.868 -0.349 0.000 0.923 172 T HN 0.457 nan 8.240 nan 0.000 0.468 173 L N 1.898 122.924 121.223 -0.329 0.000 2.331 173 L HA 0.498 4.839 4.340 0.002 0.000 0.268 173 L C 1.009 177.853 176.870 -0.043 0.000 1.015 173 L CA -1.030 53.713 54.840 -0.161 0.000 0.807 173 L CB 0.884 42.868 42.059 -0.125 0.000 1.293 173 L HN 0.469 nan 8.230 nan 0.000 0.451 174 D N -0.506 119.877 120.400 -0.028 0.000 2.234 174 D HA -0.032 4.609 4.640 0.002 0.000 0.205 174 D C 0.780 177.071 176.300 -0.016 0.000 0.962 174 D CA 0.733 54.725 54.000 -0.012 0.000 0.855 174 D CB 0.062 40.839 40.800 -0.038 0.000 0.951 174 D HN 0.690 nan 8.370 nan 0.000 0.500 175 T N 0.274 114.822 114.554 -0.011 0.000 2.899 175 T HA 0.335 4.686 4.350 0.002 0.000 0.295 175 T C -2.502 172.172 174.700 -0.043 0.000 1.033 175 T CA -1.530 60.545 62.100 -0.042 0.000 1.084 175 T CB 1.642 70.500 68.868 -0.017 0.000 0.979 175 T HN -0.123 nan 8.240 nan 0.000 0.532 176 P HA 0.309 nan 4.420 nan 0.000 0.281 176 P C 0.716 177.854 177.300 -0.270 0.000 1.249 176 P CA -0.801 62.167 63.100 -0.220 0.000 0.810 176 P CB 1.194 32.708 31.700 -0.310 0.000 1.008 177 L N 1.089 122.172 121.223 -0.232 0.000 2.093 177 L HA -0.066 4.275 4.340 0.002 0.000 0.208 177 L C 0.989 177.475 176.870 -0.640 0.000 1.085 177 L CA 1.258 55.851 54.840 -0.412 0.000 0.755 177 L CB -0.368 41.442 42.059 -0.415 0.000 0.904 177 L HN 0.462 nan 8.230 nan 0.000 0.435 178 H N -0.157 118.849 119.070 -0.108 0.000 2.423 178 H HA 0.302 4.858 4.556 0.002 0.000 0.237 178 H C -2.138 173.130 175.328 -0.100 0.000 1.391 178 H CA -1.813 54.183 56.048 -0.087 0.000 1.453 178 H CB -0.006 29.733 29.762 -0.039 0.000 1.484 178 H HN 0.120 nan 8.280 nan 0.000 0.505 179 P HA 0.051 nan 4.420 nan 0.000 0.271 179 P C -0.223 177.114 177.300 0.061 0.000 1.216 179 P CA 0.043 63.036 63.100 -0.178 0.000 0.776 179 P CB 1.404 32.866 31.700 -0.397 0.000 0.881 180 Q N 0.010 119.944 119.800 0.222 0.000 2.379 180 Q HA 0.370 4.711 4.340 0.002 0.000 0.278 180 Q C -0.904 175.181 176.000 0.142 0.000 1.068 180 Q CA -1.024 54.866 55.803 0.145 0.000 0.816 180 Q CB 0.602 29.402 28.738 0.104 0.000 1.387 180 Q HN 0.429 nan 8.270 nan 0.000 0.413 181 D N 1.435 121.882 120.400 0.078 0.000 2.419 181 D HA 0.198 4.839 4.640 0.002 0.000 0.236 181 D C 0.034 176.354 176.300 0.033 0.000 1.165 181 D CA 0.523 54.550 54.000 0.046 0.000 0.882 181 D CB 0.430 41.246 40.800 0.027 0.000 1.201 181 D HN 0.540 nan 8.370 nan 0.000 0.443 182 D N 0.000 120.407 120.400 0.011 0.000 6.856 182 D HA 0.000 4.641 4.640 0.002 0.000 0.175 182 D CA 0.000 54.003 54.000 0.005 0.000 0.868 182 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 182 D HN 0.000 nan 8.370 nan 0.000 0.683