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 3mex_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYPVNPDLM PALMAVFQHV RTRIQSELDC QRLDLTPPDV HVLKLIDEQR DATA SEQUENCE GLNLQDLGRQ MCRDKALITR KIRELEGRNL VRRERNPSDQ RSFQLFLTDE DATA SEQUENCE GLAIHQHAEA IMSRVHDELF APLTPVEQAT LVHLLDQSLA AQ 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 0.000 176.157 176.300 -0.238 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.153 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 2 N N 3.216 121.713 118.700 -0.338 0.000 2.417 2 N HA 0.764 5.515 4.740 0.018 0.000 0.300 2 N C -1.835 173.386 175.510 -0.481 0.000 1.102 2 N CA -0.138 52.751 53.050 -0.269 0.000 0.886 2 N CB 1.186 39.601 38.487 -0.121 0.000 1.203 2 N HN 0.616 nan 8.380 nan 0.000 0.496 3 Y N -0.213 120.083 120.300 -0.007 0.000 2.576 3 Y HA 0.499 5.059 4.550 0.017 0.000 0.346 3 Y C -1.656 174.241 175.900 -0.006 0.000 1.018 3 Y CA -1.686 56.410 58.100 -0.006 0.000 1.050 3 Y CB 0.788 39.245 38.460 -0.005 0.000 1.280 3 Y HN 0.409 nan 8.280 nan 0.000 0.474 4 P HA 0.170 nan 4.420 nan 0.000 0.272 4 P C -1.021 176.330 177.300 0.085 0.000 1.223 4 P CA -0.212 62.938 63.100 0.084 0.000 0.784 4 P CB 1.114 32.852 31.700 0.063 0.000 0.923 5 V N 3.364 123.309 119.914 0.051 0.000 2.350 5 V HA 0.094 4.224 4.120 0.018 0.000 0.276 5 V C 0.884 176.991 176.094 0.022 0.000 1.028 5 V CA -0.869 61.453 62.300 0.037 0.000 0.860 5 V CB 0.577 32.417 31.823 0.028 0.000 0.990 5 V HN 0.670 nan 8.190 nan 0.000 0.453 6 N N 8.271 126.980 118.700 0.016 0.000 2.142 6 N HA -0.058 4.693 4.740 0.018 0.000 0.282 6 N C -1.044 174.471 175.510 0.007 0.000 1.342 6 N CA -0.676 52.379 53.050 0.008 0.000 0.831 6 N CB 1.228 39.715 38.487 0.001 0.000 1.083 6 N HN 0.398 nan 8.380 nan 0.000 0.492 7 P HA -0.079 nan 4.420 nan 0.000 0.225 7 P C 0.168 177.471 177.300 0.005 0.000 1.148 7 P CA 0.879 63.982 63.100 0.006 0.000 0.779 7 P CB 0.423 32.126 31.700 0.006 0.000 0.780 8 D N -0.978 119.425 120.400 0.005 0.000 2.323 8 D HA -0.032 4.618 4.640 0.018 0.000 0.209 8 D C 1.792 178.097 176.300 0.008 0.000 0.973 8 D CA 0.215 54.219 54.000 0.006 0.000 0.874 8 D CB -0.381 40.422 40.800 0.005 0.000 0.930 8 D HN 0.051 nan 8.370 nan 0.000 0.521 9 L N 0.713 121.940 121.223 0.007 0.000 2.027 9 L HA -0.025 4.325 4.340 0.018 0.000 0.206 9 L C 2.217 179.093 176.870 0.010 0.000 1.074 9 L CA 1.451 56.296 54.840 0.009 0.000 0.745 9 L CB -0.753 41.309 42.059 0.006 0.000 0.898 9 L HN 0.018 nan 8.230 nan 0.000 0.433 10 M N -0.238 119.365 119.600 0.004 0.000 2.065 10 M HA -0.160 4.331 4.480 0.018 0.000 0.259 10 M C -0.588 175.717 176.300 0.008 0.000 1.069 10 M CA 2.220 57.519 55.300 -0.001 0.000 1.110 10 M CB -1.205 31.389 32.600 -0.009 0.000 1.328 10 M HN 0.105 nan 8.290 nan 0.000 0.405 11 P HA -0.018 nan 4.420 nan 0.000 0.218 11 P C 1.078 178.395 177.300 0.028 0.000 1.149 11 P CA 1.992 65.103 63.100 0.019 0.000 0.817 11 P CB -0.294 31.415 31.700 0.015 0.000 0.785 12 A N -0.429 122.407 122.820 0.026 0.000 1.873 12 A HA -0.155 4.176 4.320 0.018 0.000 0.215 12 A C 2.133 179.748 177.584 0.051 0.000 1.186 12 A CA 1.403 53.460 52.037 0.032 0.000 0.616 12 A CB -1.636 17.379 19.000 0.026 0.000 0.823 12 A HN 0.153 nan 8.150 nan 0.000 0.442 13 L N -0.977 120.278 121.223 0.052 0.000 2.056 13 L HA -0.116 4.235 4.340 0.018 0.000 0.207 13 L C 2.346 179.282 176.870 0.110 0.000 1.078 13 L CA 1.873 56.758 54.840 0.076 0.000 0.749 13 L CB -0.458 41.633 42.059 0.052 0.000 0.901 13 L HN 0.272 nan 8.230 nan 0.000 0.433 14 M N -0.698 118.948 119.600 0.078 0.000 2.159 14 M HA -0.093 4.397 4.480 0.018 0.000 0.263 14 M C 2.414 178.810 176.300 0.159 0.000 1.063 14 M CA 1.632 56.995 55.300 0.104 0.000 1.110 14 M CB -1.714 30.909 32.600 0.038 0.000 1.374 14 M HN 0.422 nan 8.290 nan 0.000 0.411 15 A N -0.197 122.687 122.820 0.106 0.000 1.902 15 A HA -0.085 4.246 4.320 0.018 0.000 0.217 15 A C 2.469 180.122 177.584 0.114 0.000 1.181 15 A CA 1.751 53.845 52.037 0.095 0.000 0.623 15 A CB -0.934 18.098 19.000 0.052 0.000 0.818 15 A HN 0.289 nan 8.150 nan 0.000 0.443 16 V N -1.313 118.669 119.914 0.113 0.000 2.261 16 V HA -0.237 3.893 4.120 0.018 0.000 0.246 16 V C 2.260 178.444 176.094 0.149 0.000 1.047 16 V CA 2.095 64.460 62.300 0.109 0.000 1.015 16 V CB -0.972 30.909 31.823 0.097 0.000 0.642 16 V HN 0.635 nan 8.190 nan 0.000 0.446 17 F N 0.675 120.654 119.950 0.049 0.000 2.120 17 F HA -0.269 4.267 4.527 0.015 0.000 0.300 17 F C 2.595 178.419 175.800 0.039 0.000 1.095 17 F CA 1.977 60.005 58.000 0.046 0.000 1.249 17 F CB -0.131 38.896 39.000 0.045 0.000 0.995 17 F HN 0.122 nan 8.300 nan 0.000 0.480 18 Q N -0.855 119.071 119.800 0.210 0.000 2.123 18 Q HA -0.219 4.131 4.340 0.018 0.000 0.199 18 Q C 2.099 178.094 176.000 -0.008 0.000 0.966 18 Q CA 1.800 57.661 55.803 0.097 0.000 0.845 18 Q CB -0.850 27.976 28.738 0.147 0.000 0.907 18 Q HN 0.641 nan 8.270 nan 0.000 0.439 19 H N 0.429 119.464 119.070 -0.059 0.000 2.321 19 H HA -0.077 4.489 4.556 0.017 0.000 0.300 19 H C 1.934 177.169 175.328 -0.155 0.000 1.087 19 H CA 1.853 57.845 56.048 -0.093 0.000 1.319 19 H CB 0.025 29.736 29.762 -0.084 0.000 1.379 19 H HN -0.037 nan 8.280 nan 0.000 0.501 20 V N 1.102 120.876 119.914 -0.233 0.000 2.295 20 V HA -0.263 3.867 4.120 0.018 0.000 0.246 20 V C 2.696 178.584 176.094 -0.344 0.000 1.049 20 V CA 2.217 64.315 62.300 -0.336 0.000 1.024 20 V CB -0.679 30.953 31.823 -0.319 0.000 0.648 20 V HN 0.460 nan 8.190 nan 0.000 0.447 21 R N -0.079 120.183 120.500 -0.397 0.000 2.080 21 R HA -0.202 4.149 4.340 0.018 0.000 0.236 21 R C 2.343 178.511 176.300 -0.220 0.000 1.137 21 R CA 2.354 58.257 56.100 -0.329 0.000 0.943 21 R CB -0.714 29.369 30.300 -0.362 0.000 0.846 21 R HN 0.492 nan 8.270 nan 0.000 0.431 22 T N 1.122 115.553 114.554 -0.206 0.000 2.720 22 T HA -0.100 4.260 4.350 0.018 0.000 0.268 22 T C 1.866 176.439 174.700 -0.212 0.000 1.037 22 T CA 1.274 63.270 62.100 -0.174 0.000 1.144 22 T CB -0.141 68.640 68.868 -0.145 0.000 0.864 22 T HN 0.269 nan 8.240 nan 0.000 0.444 23 R N 0.491 120.801 120.500 -0.317 0.000 2.073 23 R HA 0.048 4.398 4.340 0.018 0.000 0.234 23 R C 2.458 178.644 176.300 -0.189 0.000 1.134 23 R CA 1.077 57.007 56.100 -0.283 0.000 0.952 23 R CB -0.907 29.159 30.300 -0.389 0.000 0.850 23 R HN 0.447 nan 8.270 nan 0.000 0.433 24 I N 1.189 121.648 120.570 -0.185 0.000 2.142 24 I HA -0.319 3.861 4.170 0.018 0.000 0.240 24 I C 2.670 178.710 176.117 -0.128 0.000 1.078 24 I CA 1.388 62.604 61.300 -0.140 0.000 1.343 24 I CB -0.362 37.559 38.000 -0.131 0.000 1.046 24 I HN 0.217 nan 8.210 nan 0.000 0.405 25 Q N -0.070 119.653 119.800 -0.128 0.000 2.096 25 Q HA -0.285 4.066 4.340 0.018 0.000 0.208 25 Q C 2.404 178.348 176.000 -0.094 0.000 0.993 25 Q CA 2.349 58.089 55.803 -0.105 0.000 0.862 25 Q CB -0.317 28.365 28.738 -0.092 0.000 0.915 25 Q HN 0.494 nan 8.270 nan 0.000 0.416 26 S N 0.139 115.780 115.700 -0.097 0.000 2.368 26 S HA -0.164 4.316 4.470 0.018 0.000 0.224 26 S C 1.762 176.317 174.600 -0.076 0.000 1.029 26 S CA 0.996 59.148 58.200 -0.080 0.000 0.988 26 S CB -0.039 63.110 63.200 -0.084 0.000 0.838 26 S HN 0.265 nan 8.310 nan 0.000 0.462 27 E N 1.261 121.410 120.200 -0.086 0.000 2.077 27 E HA -0.067 4.294 4.350 0.018 0.000 0.193 27 E C 2.208 178.750 176.600 -0.097 0.000 0.989 27 E CA 1.031 57.386 56.400 -0.076 0.000 0.800 27 E CB -0.557 29.099 29.700 -0.072 0.000 0.746 27 E HN 0.555 nan 8.360 nan 0.000 0.452 28 L N 1.298 122.450 121.223 -0.118 0.000 2.042 28 L HA -0.206 4.144 4.340 0.018 0.000 0.210 28 L C 2.530 179.336 176.870 -0.107 0.000 1.076 28 L CA 1.479 56.234 54.840 -0.141 0.000 0.749 28 L CB -0.483 41.497 42.059 -0.132 0.000 0.893 28 L HN 0.141 nan 8.230 nan 0.000 0.432 29 D N -0.086 120.266 120.400 -0.080 0.000 2.077 29 D HA -0.183 4.468 4.640 0.018 0.000 0.196 29 D C 2.186 178.458 176.300 -0.047 0.000 0.986 29 D CA 1.743 55.707 54.000 -0.059 0.000 0.829 29 D CB 0.136 40.906 40.800 -0.051 0.000 0.983 29 D HN 0.400 nan 8.370 nan 0.000 0.453 30 C N 0.784 120.058 119.300 -0.043 0.000 2.411 30 C HA -0.085 4.386 4.460 0.018 0.000 0.279 30 C C 2.392 177.373 174.990 -0.016 0.000 1.288 30 C CA 0.541 59.542 59.018 -0.027 0.000 1.764 30 C CB -0.965 26.759 27.740 -0.026 0.000 1.974 30 C HN 0.457 nan 8.230 nan 0.000 0.498 31 Q N -0.267 119.519 119.800 -0.023 0.000 2.322 31 Q HA 0.143 4.493 4.340 0.018 0.000 0.203 31 Q C 0.292 176.291 176.000 -0.002 0.000 0.923 31 Q CA -0.029 55.779 55.803 0.008 0.000 0.949 31 Q CB 0.007 28.760 28.738 0.026 0.000 1.039 31 Q HN 0.602 nan 8.270 nan 0.000 0.496 32 R N -0.621 119.864 120.500 -0.025 0.000 3.651 32 R HA -0.208 4.143 4.340 0.018 0.000 0.292 32 R C 0.691 176.970 176.300 -0.034 0.000 1.161 32 R CA 0.249 56.337 56.100 -0.020 0.000 0.787 32 R CB -2.299 28.002 30.300 0.002 0.000 1.249 32 R HN 0.305 nan 8.270 nan 0.000 0.476 33 L N -0.031 121.143 121.223 -0.080 0.000 2.179 33 L HA -0.042 4.309 4.340 0.018 0.000 0.208 33 L C 0.925 177.756 176.870 -0.064 0.000 1.096 33 L CA 1.076 55.857 54.840 -0.099 0.000 0.779 33 L CB -0.029 41.910 42.059 -0.201 0.000 0.922 33 L HN 0.313 nan 8.230 nan 0.000 0.443 34 D N 0.402 120.767 120.400 -0.060 0.000 2.723 34 D HA -0.193 4.457 4.640 0.018 0.000 0.236 34 D C -0.640 175.631 176.300 -0.048 0.000 1.138 34 D CA 0.691 54.664 54.000 -0.045 0.000 0.676 34 D CB -1.035 39.747 40.800 -0.030 0.000 1.069 34 D HN 0.115 nan 8.370 nan 0.000 0.430 35 L N -0.314 120.870 121.223 -0.065 0.000 2.341 35 L HA 0.586 4.936 4.340 0.018 0.000 0.267 35 L C 1.039 177.862 176.870 -0.079 0.000 1.009 35 L CA -0.731 54.069 54.840 -0.066 0.000 0.819 35 L CB 2.064 44.079 42.059 -0.073 0.000 1.323 35 L HN 0.092 nan 8.230 nan 0.000 0.425 36 T N -2.606 111.901 114.554 -0.079 0.000 2.918 36 T HA 0.359 4.719 4.350 0.018 0.000 0.283 36 T C -2.146 172.462 174.700 -0.152 0.000 1.001 36 T CA -1.915 60.129 62.100 -0.092 0.000 1.041 36 T CB 1.695 70.525 68.868 -0.064 0.000 1.028 36 T HN 0.296 nan 8.240 nan 0.000 0.511 37 P HA -0.005 nan 4.420 nan 0.000 0.218 37 P C -1.369 175.492 177.300 -0.732 0.000 1.148 37 P CA 0.983 63.852 63.100 -0.385 0.000 0.822 37 P CB -1.086 30.446 31.700 -0.280 0.000 0.784 38 P HA -0.159 nan 4.420 nan 0.000 0.218 38 P C 1.105 178.359 177.300 -0.077 0.000 1.149 38 P CA 1.413 64.449 63.100 -0.108 0.000 0.817 38 P CB -0.256 31.477 31.700 0.054 0.000 0.785 39 D N -0.133 120.210 120.400 -0.095 0.000 2.104 39 D HA -0.105 4.546 4.640 0.018 0.000 0.194 39 D C 2.161 178.426 176.300 -0.059 0.000 0.994 39 D CA 0.972 54.938 54.000 -0.057 0.000 0.830 39 D CB -0.724 40.043 40.800 -0.054 0.000 0.959 39 D HN -0.022 nan 8.370 nan 0.000 0.452 40 V N 1.082 120.919 119.914 -0.128 0.000 2.287 40 V HA -0.276 3.854 4.120 0.018 0.000 0.248 40 V C 2.069 178.165 176.094 0.004 0.000 1.053 40 V CA 1.886 64.133 62.300 -0.088 0.000 1.027 40 V CB -0.677 31.046 31.823 -0.166 0.000 0.646 40 V HN 0.335 nan 8.190 nan 0.000 0.447 41 H N -1.285 117.808 119.070 0.040 0.000 2.353 41 H HA -0.125 4.441 4.556 0.016 0.000 0.300 41 H C 2.244 177.583 175.328 0.019 0.000 1.090 41 H CA 1.357 57.429 56.048 0.041 0.000 1.327 41 H CB -0.127 29.661 29.762 0.044 0.000 1.383 41 H HN 0.276 nan 8.280 nan 0.000 0.508 42 V N 1.057 121.040 119.914 0.114 0.000 2.358 42 V HA -0.211 3.919 4.120 0.018 0.000 0.246 42 V C 2.351 178.442 176.094 -0.004 0.000 1.047 42 V CA 1.409 63.737 62.300 0.045 0.000 1.035 42 V CB -0.426 31.412 31.823 0.024 0.000 0.658 42 V HN 0.352 nan 8.190 nan 0.000 0.452 43 L N -0.158 121.059 121.223 -0.010 0.000 2.046 43 L HA -0.223 4.127 4.340 0.018 0.000 0.208 43 L C 2.552 179.280 176.870 -0.237 0.000 1.077 43 L CA 1.937 56.730 54.840 -0.078 0.000 0.747 43 L CB -0.656 41.398 42.059 -0.008 0.000 0.896 43 L HN 0.308 nan 8.230 nan 0.000 0.432 44 K N 0.727 121.057 120.400 -0.117 0.000 2.057 44 K HA -0.182 4.148 4.320 0.018 0.000 0.207 44 K C 2.147 178.690 176.600 -0.095 0.000 1.049 44 K CA 1.287 57.504 56.287 -0.118 0.000 0.931 44 K CB -0.096 32.503 32.500 0.164 0.000 0.714 44 K HN 0.179 nan 8.250 nan 0.000 0.440 45 L N 0.715 121.915 121.223 -0.037 0.000 2.012 45 L HA -0.211 4.139 4.340 0.018 0.000 0.210 45 L C 2.386 179.213 176.870 -0.073 0.000 1.073 45 L CA 1.326 56.145 54.840 -0.035 0.000 0.748 45 L CB -0.444 41.608 42.059 -0.012 0.000 0.891 45 L HN 0.217 nan 8.230 nan 0.000 0.431 46 I N -0.112 120.399 120.570 -0.099 0.000 2.226 46 I HA -0.316 3.865 4.170 0.018 0.000 0.245 46 I C 2.195 178.239 176.117 -0.122 0.000 1.100 46 I CA 1.726 62.956 61.300 -0.118 0.000 1.374 46 I CB -0.383 37.552 38.000 -0.108 0.000 1.057 46 I HN 0.304 nan 8.210 nan 0.000 0.413 47 D N 0.689 120.977 120.400 -0.186 0.000 2.117 47 D HA -0.190 4.460 4.640 0.018 0.000 0.198 47 D C 2.107 178.372 176.300 -0.058 0.000 0.982 47 D CA 1.241 55.145 54.000 -0.160 0.000 0.828 47 D CB 0.120 40.685 40.800 -0.392 0.000 0.967 47 D HN 0.286 nan 8.370 nan 0.000 0.464 48 E N -0.393 119.775 120.200 -0.053 0.000 2.051 48 E HA -0.099 4.261 4.350 0.018 0.000 0.192 48 E C 0.594 177.190 176.600 -0.007 0.000 0.991 48 E CA 0.696 57.094 56.400 -0.004 0.000 0.799 48 E CB 0.100 29.802 29.700 0.004 0.000 0.748 48 E HN 0.391 nan 8.360 nan 0.000 0.449 49 Q N 1.496 121.279 119.800 -0.028 0.000 2.636 49 Q HA 0.162 4.513 4.340 0.018 0.000 0.233 49 Q C -0.951 175.020 176.000 -0.049 0.000 1.143 49 Q CA -0.431 55.353 55.803 -0.030 0.000 0.969 49 Q CB 0.797 29.512 28.738 -0.038 0.000 1.185 49 Q HN -0.018 nan 8.270 nan 0.000 0.546 50 R N 0.205 120.698 120.500 -0.011 0.000 2.480 50 R HA 0.002 4.353 4.340 0.018 0.000 0.303 50 R C 1.115 177.393 176.300 -0.037 0.000 0.985 50 R CA 0.929 57.038 56.100 0.016 0.000 1.051 50 R CB 0.014 30.372 30.300 0.098 0.000 0.935 50 R HN 0.942 nan 8.270 nan 0.000 0.410 51 G N 1.911 110.547 108.800 -0.273 0.000 2.179 51 G HA2 -0.297 3.673 3.960 0.018 0.000 0.260 51 G HA3 -0.297 3.673 3.960 0.018 0.000 0.260 51 G C 0.439 175.143 174.900 -0.327 0.000 0.977 51 G CA 0.340 45.149 45.100 -0.485 0.000 0.641 51 G HN 0.681 nan 8.290 nan 0.000 0.533 52 L N -0.390 120.698 121.223 -0.224 0.000 2.628 52 L HA 0.231 4.582 4.340 0.018 0.000 0.292 52 L C 0.367 177.154 176.870 -0.138 0.000 1.250 52 L CA 0.058 54.815 54.840 -0.138 0.000 0.892 52 L CB 0.021 42.017 42.059 -0.105 0.000 1.138 52 L HN 0.280 nan 8.230 nan 0.000 0.502 53 N N 2.451 121.107 118.700 -0.074 0.000 2.416 53 N HA 0.068 4.819 4.740 0.018 0.000 0.246 53 N C 1.038 176.536 175.510 -0.020 0.000 1.260 53 N CA -0.320 52.709 53.050 -0.035 0.000 0.897 53 N CB 0.931 39.409 38.487 -0.015 0.000 1.110 53 N HN 0.703 nan 8.380 nan 0.000 0.439 54 L N 1.488 122.724 121.223 0.022 0.000 2.043 54 L HA -0.279 4.072 4.340 0.018 0.000 0.212 54 L C 2.634 179.510 176.870 0.010 0.000 1.075 54 L CA 1.319 56.171 54.840 0.020 0.000 0.752 54 L CB -0.273 41.822 42.059 0.061 0.000 0.891 54 L HN 0.702 nan 8.230 nan 0.000 0.432 55 Q N -1.282 118.528 119.800 0.017 0.000 2.291 55 Q HA -0.214 4.136 4.340 0.018 0.000 0.205 55 Q C 0.922 176.921 176.000 -0.001 0.000 0.970 55 Q CA 1.384 57.193 55.803 0.010 0.000 0.876 55 Q CB -0.586 28.160 28.738 0.012 0.000 0.935 55 Q HN 0.516 nan 8.270 nan 0.000 0.455 56 D N 1.123 121.517 120.400 -0.009 0.000 2.378 56 D HA 0.079 4.729 4.640 0.018 0.000 0.227 56 D C 0.185 176.476 176.300 -0.015 0.000 1.012 56 D CA 0.291 54.282 54.000 -0.015 0.000 0.905 56 D CB 0.061 40.847 40.800 -0.024 0.000 0.895 56 D HN 0.274 nan 8.370 nan 0.000 0.532 57 L N 0.236 121.451 121.223 -0.012 0.000 2.313 57 L HA 0.286 4.636 4.340 0.018 0.000 0.282 57 L C 1.272 178.140 176.870 -0.004 0.000 1.092 57 L CA -0.304 54.530 54.840 -0.009 0.000 0.831 57 L CB 1.119 43.173 42.059 -0.009 0.000 1.159 57 L HN 0.043 nan 8.230 nan 0.000 0.442 58 G N 3.009 111.807 108.800 -0.003 0.000 2.350 58 G HA2 -0.314 3.656 3.960 0.018 0.000 0.298 58 G HA3 -0.314 3.656 3.960 0.018 0.000 0.298 58 G C 1.017 175.914 174.900 -0.004 0.000 1.037 58 G CA 0.825 45.924 45.100 -0.002 0.000 1.074 58 G HN 0.911 nan 8.290 nan 0.000 0.511 59 R N -1.323 119.174 120.500 -0.006 0.000 2.062 59 R HA 0.066 4.417 4.340 0.018 0.000 0.226 59 R C 1.740 178.037 176.300 -0.006 0.000 1.125 59 R CA 1.302 57.398 56.100 -0.006 0.000 0.966 59 R CB -0.101 30.194 30.300 -0.007 0.000 0.861 59 R HN 0.333 nan 8.270 nan 0.000 0.433 60 Q N 1.713 121.509 119.800 -0.007 0.000 2.297 60 Q HA 0.282 4.633 4.340 0.018 0.000 0.265 60 Q C -0.697 175.298 176.000 -0.008 0.000 0.904 60 Q CA -0.079 55.719 55.803 -0.008 0.000 0.969 60 Q CB 0.205 28.938 28.738 -0.008 0.000 1.115 60 Q HN 0.514 nan 8.270 nan 0.000 0.433 61 M N -3.506 116.090 119.600 -0.007 0.000 2.569 61 M HA 0.495 4.986 4.480 0.018 0.000 0.279 61 M C -0.899 175.397 176.300 -0.006 0.000 1.253 61 M CA -0.982 54.313 55.300 -0.008 0.000 0.867 61 M CB 1.103 33.698 32.600 -0.009 0.000 1.727 61 M HN -0.250 nan 8.290 nan 0.000 0.467 62 C N 2.060 121.356 119.300 -0.006 0.000 2.648 62 C HA 0.656 5.127 4.460 0.018 0.000 0.419 62 C C 0.423 175.411 174.990 -0.002 0.000 1.352 62 C CA 0.413 59.429 59.018 -0.004 0.000 1.816 62 C CB -0.549 27.188 27.740 -0.005 0.000 2.598 62 C HN 0.836 nan 8.230 nan 0.000 0.598 63 R N 1.916 122.416 120.500 -0.000 0.000 2.629 63 R HA 0.302 4.652 4.340 0.018 0.000 0.266 63 R C -1.424 174.878 176.300 0.003 0.000 1.051 63 R CA -0.426 55.676 56.100 0.002 0.000 0.895 63 R CB 0.713 31.015 30.300 0.003 0.000 1.246 63 R HN 0.644 nan 8.270 nan 0.000 0.459 64 D N 2.831 123.234 120.400 0.005 0.000 2.402 64 D HA 0.120 4.771 4.640 0.018 0.000 0.235 64 D C 0.205 176.508 176.300 0.005 0.000 1.226 64 D CA 0.005 54.008 54.000 0.005 0.000 0.918 64 D CB 0.885 41.688 40.800 0.005 0.000 1.043 64 D HN 0.302 nan 8.370 nan 0.000 0.506 65 K N 2.539 122.942 120.400 0.005 0.000 2.211 65 K HA -0.112 4.219 4.320 0.018 0.000 0.204 65 K C 1.631 178.234 176.600 0.005 0.000 1.047 65 K CA 0.775 57.066 56.287 0.006 0.000 0.935 65 K CB -0.346 32.158 32.500 0.007 0.000 0.728 65 K HN 0.438 nan 8.250 nan 0.000 0.452 66 A N 1.230 124.052 122.820 0.004 0.000 1.969 66 A HA -0.081 4.249 4.320 0.018 0.000 0.218 66 A C 2.249 179.834 177.584 0.001 0.000 1.169 66 A CA 0.898 52.937 52.037 0.002 0.000 0.635 66 A CB -0.472 18.529 19.000 0.002 0.000 0.810 66 A HN 0.228 nan 8.150 nan 0.000 0.445 67 L N -0.478 120.747 121.223 0.003 0.000 2.056 67 L HA -0.104 4.247 4.340 0.018 0.000 0.207 67 L C 2.334 179.205 176.870 0.002 0.000 1.078 67 L CA 1.235 56.077 54.840 0.003 0.000 0.749 67 L CB -0.220 41.843 42.059 0.007 0.000 0.901 67 L HN 0.415 nan 8.230 nan 0.000 0.433 68 I N -1.201 119.371 120.570 0.003 0.000 2.315 68 I HA -0.288 3.893 4.170 0.018 0.000 0.248 68 I C 2.452 178.566 176.117 -0.005 0.000 1.117 68 I CA 1.482 62.783 61.300 0.002 0.000 1.404 68 I CB -0.472 37.530 38.000 0.004 0.000 1.071 68 I HN 0.211 nan 8.210 nan 0.000 0.419 69 T N -0.008 114.543 114.554 -0.006 0.000 2.867 69 T HA -0.139 4.221 4.350 0.018 0.000 0.268 69 T C 2.042 176.730 174.700 -0.021 0.000 1.057 69 T CA 1.290 63.381 62.100 -0.015 0.000 1.136 69 T CB -0.053 68.809 68.868 -0.010 0.000 0.874 69 T HN 0.142 nan 8.240 nan 0.000 0.466 70 R N 0.725 121.217 120.500 -0.013 0.000 2.075 70 R HA 0.004 4.354 4.340 0.018 0.000 0.232 70 R C 2.333 178.624 176.300 -0.015 0.000 1.126 70 R CA 1.312 57.403 56.100 -0.014 0.000 0.963 70 R CB -0.153 30.142 30.300 -0.008 0.000 0.858 70 R HN 0.082 nan 8.270 nan 0.000 0.435 71 K N 0.395 120.789 120.400 -0.010 0.000 2.057 71 K HA -0.046 4.285 4.320 0.018 0.000 0.206 71 K C 1.669 178.260 176.600 -0.016 0.000 1.050 71 K CA 1.319 57.600 56.287 -0.009 0.000 0.935 71 K CB -0.253 32.246 32.500 -0.001 0.000 0.715 71 K HN 0.058 nan 8.250 nan 0.000 0.439 72 I N 1.380 121.938 120.570 -0.021 0.000 2.226 72 I HA -0.202 3.979 4.170 0.018 0.000 0.245 72 I C 2.120 178.214 176.117 -0.039 0.000 1.100 72 I CA 1.314 62.596 61.300 -0.031 0.000 1.374 72 I CB -0.978 36.999 38.000 -0.038 0.000 1.057 72 I HN 0.218 nan 8.210 nan 0.000 0.413 73 R N 0.434 120.908 120.500 -0.044 0.000 2.096 73 R HA -0.178 4.173 4.340 0.018 0.000 0.235 73 R C 2.070 178.350 176.300 -0.033 0.000 1.127 73 R CA 1.031 57.102 56.100 -0.048 0.000 0.968 73 R CB -0.491 29.780 30.300 -0.048 0.000 0.861 73 R HN 0.515 nan 8.270 nan 0.000 0.440 74 E N 1.029 121.214 120.200 -0.025 0.000 2.038 74 E HA -0.165 4.196 4.350 0.018 0.000 0.195 74 E C 2.121 178.711 176.600 -0.017 0.000 1.000 74 E CA 1.029 57.418 56.400 -0.019 0.000 0.803 74 E CB -0.011 29.680 29.700 -0.016 0.000 0.750 74 E HN 0.233 nan 8.360 nan 0.000 0.448 75 L N 0.632 121.845 121.223 -0.017 0.000 2.083 75 L HA -0.164 4.186 4.340 0.018 0.000 0.209 75 L C 2.578 179.442 176.870 -0.011 0.000 1.083 75 L CA 1.079 55.911 54.840 -0.012 0.000 0.752 75 L CB -0.406 41.645 42.059 -0.012 0.000 0.899 75 L HN 0.202 nan 8.230 nan 0.000 0.433 76 E N 0.227 120.415 120.200 -0.019 0.000 2.058 76 E HA -0.213 4.147 4.350 0.018 0.000 0.194 76 E C 2.178 178.769 176.600 -0.015 0.000 0.997 76 E CA 1.296 57.685 56.400 -0.019 0.000 0.801 76 E CB -0.284 29.392 29.700 -0.040 0.000 0.746 76 E HN 0.562 nan 8.360 nan 0.000 0.450 77 G N 0.856 109.645 108.800 -0.019 0.000 2.450 77 G HA2 -0.259 3.711 3.960 0.018 0.000 0.220 77 G HA3 -0.259 3.711 3.960 0.018 0.000 0.220 77 G C 1.409 176.304 174.900 -0.008 0.000 1.130 77 G CA 0.358 45.450 45.100 -0.015 0.000 0.760 77 G HN 0.159 nan 8.290 nan 0.000 0.557 78 R N -0.315 120.181 120.500 -0.007 0.000 2.320 78 R HA 0.132 4.483 4.340 0.018 0.000 0.211 78 R C 0.998 177.299 176.300 0.003 0.000 0.931 78 R CA 0.379 56.477 56.100 -0.003 0.000 1.071 78 R CB -0.091 30.207 30.300 -0.004 0.000 1.025 78 R HN 0.327 nan 8.270 nan 0.000 0.495 79 N N -0.122 118.580 118.700 0.004 0.000 2.782 79 N HA -0.176 4.575 4.740 0.018 0.000 0.251 79 N C 0.124 175.645 175.510 0.018 0.000 1.101 79 N CA 0.594 53.651 53.050 0.011 0.000 0.764 79 N CB -1.117 37.376 38.487 0.011 0.000 1.122 79 N HN 0.288 nan 8.380 nan 0.000 0.561 80 L N -1.978 119.255 121.223 0.016 0.000 2.357 80 L HA 0.313 4.663 4.340 0.018 0.000 0.211 80 L C 0.387 177.274 176.870 0.029 0.000 1.075 80 L CA 0.436 55.290 54.840 0.023 0.000 0.830 80 L CB 0.251 42.320 42.059 0.017 0.000 0.996 80 L HN 0.005 nan 8.230 nan 0.000 0.467 81 V N 0.674 120.602 119.914 0.023 0.000 2.735 81 V HA 0.426 4.556 4.120 0.018 0.000 0.310 81 V C -0.533 175.585 176.094 0.041 0.000 1.061 81 V CA -0.733 61.585 62.300 0.030 0.000 0.913 81 V CB 2.121 33.947 31.823 0.004 0.000 1.005 81 V HN 0.316 nan 8.190 nan 0.000 0.428 82 R N 3.144 123.695 120.500 0.085 0.000 2.803 82 R HA 0.857 5.208 4.340 0.018 0.000 0.276 82 R C -0.733 175.655 176.300 0.145 0.000 0.978 82 R CA -1.078 55.079 56.100 0.095 0.000 0.939 82 R CB 2.132 32.495 30.300 0.106 0.000 1.179 82 R HN 0.775 nan 8.270 nan 0.000 0.472 83 R N 0.924 121.491 120.500 0.111 0.000 2.664 83 R HA 0.479 4.830 4.340 0.018 0.000 0.286 83 R C -0.989 175.492 176.300 0.301 0.000 0.967 83 R CA -1.014 55.188 56.100 0.171 0.000 0.933 83 R CB 1.677 31.969 30.300 -0.015 0.000 1.146 83 R HN 0.558 nan 8.270 nan 0.000 0.468 84 E N 2.168 122.624 120.200 0.425 0.000 2.266 84 E HA 0.243 4.604 4.350 0.018 0.000 0.268 84 E C -0.949 175.861 176.600 0.350 0.000 0.879 84 E CA -1.116 55.511 56.400 0.378 0.000 0.762 84 E CB 2.581 32.493 29.700 0.354 0.000 1.199 84 E HN 0.476 nan 8.360 nan 0.000 0.422 85 R N 2.067 122.677 120.500 0.184 0.000 2.489 85 R HA 0.025 4.376 4.340 0.018 0.000 0.287 85 R C 0.253 176.504 176.300 -0.082 0.000 1.053 85 R CA -0.187 55.800 56.100 -0.189 0.000 1.036 85 R CB 0.373 30.526 30.300 -0.245 0.000 0.966 85 R HN 0.328 nan 8.270 nan 0.000 0.432 86 N N 5.251 123.871 118.700 -0.133 0.000 2.431 86 N HA 0.015 4.766 4.740 0.018 0.000 0.265 86 N C -1.976 173.502 175.510 -0.054 0.000 1.184 86 N CA -1.627 51.394 53.050 -0.049 0.000 0.943 86 N CB 1.401 39.855 38.487 -0.056 0.000 1.080 86 N HN 0.383 nan 8.380 nan 0.000 0.477 87 P HA -0.096 nan 4.420 nan 0.000 0.217 87 P C 1.083 178.369 177.300 -0.023 0.000 1.150 87 P CA 1.233 64.322 63.100 -0.018 0.000 0.832 87 P CB 0.121 31.822 31.700 0.002 0.000 0.787 88 S N -2.202 113.488 115.700 -0.018 0.000 2.522 88 S HA -0.020 4.460 4.470 0.018 0.000 0.227 88 S C 0.544 175.126 174.600 -0.030 0.000 0.986 88 S CA 0.572 58.761 58.200 -0.018 0.000 0.929 88 S CB -0.614 62.580 63.200 -0.009 0.000 0.769 88 S HN 0.061 nan 8.310 nan 0.000 0.529 89 D N 0.140 120.512 120.400 -0.047 0.000 2.445 89 D HA 0.166 4.816 4.640 0.018 0.000 0.236 89 D C 0.469 176.708 176.300 -0.102 0.000 1.315 89 D CA -0.273 53.691 54.000 -0.060 0.000 0.924 89 D CB 0.512 41.283 40.800 -0.048 0.000 1.447 89 D HN -0.143 nan 8.370 nan 0.000 0.532 90 Q N 1.230 120.966 119.800 -0.106 0.000 2.508 90 Q HA -0.092 4.259 4.340 0.018 0.000 0.214 90 Q C 1.491 177.366 176.000 -0.209 0.000 0.979 90 Q CA 0.685 56.394 55.803 -0.157 0.000 0.911 90 Q CB 0.052 28.726 28.738 -0.107 0.000 0.969 90 Q HN 0.628 nan 8.270 nan 0.000 0.504 91 R N -1.080 119.328 120.500 -0.153 0.000 2.317 91 R HA 0.253 4.603 4.340 0.018 0.000 0.208 91 R C 0.163 176.369 176.300 -0.157 0.000 0.914 91 R CA 0.018 56.037 56.100 -0.135 0.000 1.060 91 R CB 0.461 30.727 30.300 -0.056 0.000 1.015 91 R HN -0.171 nan 8.270 nan 0.000 0.498 92 S N 0.726 116.296 115.700 -0.217 0.000 2.549 92 S HA 0.522 5.002 4.470 0.018 0.000 0.297 92 S C -1.287 173.120 174.600 -0.322 0.000 1.115 92 S CA -0.534 57.570 58.200 -0.160 0.000 1.059 92 S CB 0.959 64.111 63.200 -0.080 0.000 1.046 92 S HN 0.160 nan 8.310 nan 0.000 0.506 93 F N 2.054 122.000 119.950 -0.006 0.000 2.449 93 F HA 0.353 4.890 4.527 0.016 0.000 0.342 93 F C 0.657 176.435 175.800 -0.037 0.000 1.127 93 F CA -0.662 57.337 58.000 -0.002 0.000 0.975 93 F CB 1.324 40.324 39.000 0.000 0.000 1.146 93 F HN 0.435 nan 8.300 nan 0.000 0.444 94 Q N 4.198 124.078 119.800 0.133 0.000 2.314 94 Q HA 0.429 4.780 4.340 0.018 0.000 0.258 94 Q C -0.829 175.079 176.000 -0.154 0.000 0.954 94 Q CA -0.204 55.562 55.803 -0.061 0.000 0.890 94 Q CB 1.377 30.105 28.738 -0.015 0.000 1.210 94 Q HN 0.568 nan 8.270 nan 0.000 0.410 95 L N 3.121 124.103 121.223 -0.400 0.000 2.325 95 L HA 0.584 4.934 4.340 0.018 0.000 0.278 95 L C -0.767 175.665 176.870 -0.730 0.000 1.023 95 L CA -0.514 54.118 54.840 -0.346 0.000 0.811 95 L CB 0.672 42.623 42.059 -0.179 0.000 1.249 95 L HN 0.529 nan 8.230 nan 0.000 0.431 96 F N 1.836 121.794 119.950 0.013 0.000 2.588 96 F HA 0.419 4.954 4.527 0.014 0.000 0.310 96 F C -0.419 175.378 175.800 -0.004 0.000 1.082 96 F CA -0.863 57.140 58.000 0.005 0.000 0.929 96 F CB 1.676 40.684 39.000 0.014 0.000 1.254 96 F HN 0.099 nan 8.300 nan 0.000 0.455 97 L N 2.092 123.417 121.223 0.170 0.000 2.380 97 L HA 0.347 4.698 4.340 0.018 0.000 0.273 97 L C 0.827 177.764 176.870 0.112 0.000 1.138 97 L CA -0.058 54.841 54.840 0.099 0.000 0.832 97 L CB 0.776 42.868 42.059 0.054 0.000 1.124 97 L HN 0.827 nan 8.230 nan 0.000 0.454 98 T N -0.837 113.765 114.554 0.079 0.000 2.698 98 T HA 0.101 4.461 4.350 0.018 0.000 0.295 98 T C 0.895 175.627 174.700 0.053 0.000 1.007 98 T CA -0.546 61.589 62.100 0.059 0.000 0.980 98 T CB 0.456 69.351 68.868 0.044 0.000 1.036 98 T HN 0.529 nan 8.240 nan 0.000 0.526 99 D N -0.097 120.326 120.400 0.038 0.000 2.104 99 D HA -0.113 4.538 4.640 0.018 0.000 0.194 99 D C 1.952 178.278 176.300 0.043 0.000 0.994 99 D CA 1.567 55.589 54.000 0.036 0.000 0.830 99 D CB -0.344 40.470 40.800 0.024 0.000 0.959 99 D HN 0.854 nan 8.370 nan 0.000 0.452 100 E N 0.032 120.255 120.200 0.039 0.000 2.077 100 E HA -0.123 4.238 4.350 0.018 0.000 0.193 100 E C 2.116 178.749 176.600 0.055 0.000 0.989 100 E CA 1.254 57.679 56.400 0.042 0.000 0.800 100 E CB -0.234 29.485 29.700 0.032 0.000 0.746 100 E HN 0.267 nan 8.360 nan 0.000 0.452 101 G N 1.111 109.945 108.800 0.056 0.000 2.422 101 G HA2 -0.227 3.743 3.960 0.018 0.000 0.218 101 G HA3 -0.227 3.743 3.960 0.018 0.000 0.218 101 G C 1.483 176.443 174.900 0.101 0.000 1.140 101 G CA 0.603 45.743 45.100 0.066 0.000 0.775 101 G HN 0.271 nan 8.290 nan 0.000 0.545 102 L N 1.395 122.677 121.223 0.099 0.000 2.046 102 L HA 0.147 4.497 4.340 0.018 0.000 0.208 102 L C 3.041 179.994 176.870 0.138 0.000 1.077 102 L CA 2.072 56.992 54.840 0.134 0.000 0.747 102 L CB -0.741 41.379 42.059 0.101 0.000 0.896 102 L HN 0.229 nan 8.230 nan 0.000 0.432 103 A N -0.489 122.388 122.820 0.095 0.000 1.877 103 A HA -0.159 4.172 4.320 0.018 0.000 0.216 103 A C 2.123 179.769 177.584 0.104 0.000 1.186 103 A CA 1.810 53.894 52.037 0.078 0.000 0.620 103 A CB -0.739 18.295 19.000 0.057 0.000 0.822 103 A HN 0.387 nan 8.150 nan 0.000 0.443 104 I N -0.103 120.533 120.570 0.110 0.000 2.226 104 I HA -0.214 3.967 4.170 0.018 0.000 0.245 104 I C 2.272 178.460 176.117 0.118 0.000 1.100 104 I CA 2.078 63.443 61.300 0.109 0.000 1.374 104 I CB -1.670 36.372 38.000 0.070 0.000 1.057 104 I HN 0.670 nan 8.210 nan 0.000 0.413 105 H N 1.038 120.135 119.070 0.045 0.000 2.357 105 H HA -0.140 4.421 4.556 0.008 0.000 0.301 105 H C 2.218 177.579 175.328 0.055 0.000 1.082 105 H CA 1.907 57.977 56.048 0.038 0.000 1.342 105 H CB -0.100 29.683 29.762 0.035 0.000 1.389 105 H HN 0.337 nan 8.280 nan 0.000 0.511 106 Q N -0.831 118.905 119.800 -0.107 0.000 2.096 106 Q HA -0.228 4.123 4.340 0.018 0.000 0.204 106 Q C 2.196 178.176 176.000 -0.033 0.000 0.982 106 Q CA 1.785 57.506 55.803 -0.137 0.000 0.850 106 Q CB -0.260 28.461 28.738 -0.027 0.000 0.901 106 Q HN 0.734 nan 8.270 nan 0.000 0.422 107 H N -0.748 118.277 119.070 -0.075 0.000 2.353 107 H HA -0.117 4.448 4.556 0.016 0.000 0.300 107 H C 1.942 177.231 175.328 -0.065 0.000 1.090 107 H CA 0.901 56.917 56.048 -0.053 0.000 1.327 107 H CB 0.170 29.915 29.762 -0.028 0.000 1.383 107 H HN 0.320 nan 8.280 nan 0.000 0.508 108 A N 0.916 123.742 122.820 0.011 0.000 1.898 108 A HA -0.147 4.184 4.320 0.018 0.000 0.216 108 A C 2.225 179.776 177.584 -0.055 0.000 1.181 108 A CA 1.454 53.457 52.037 -0.057 0.000 0.620 108 A CB -0.233 18.742 19.000 -0.042 0.000 0.819 108 A HN 0.472 nan 8.150 nan 0.000 0.442 109 E N 0.042 120.161 120.200 -0.135 0.000 2.077 109 E HA -0.162 4.199 4.350 0.018 0.000 0.193 109 E C 2.352 178.926 176.600 -0.044 0.000 0.989 109 E CA 1.223 57.547 56.400 -0.126 0.000 0.800 109 E CB -0.526 29.020 29.700 -0.256 0.000 0.746 109 E HN 0.581 nan 8.360 nan 0.000 0.452 110 A N 1.230 124.039 122.820 -0.018 0.000 1.902 110 A HA -0.156 4.174 4.320 0.018 0.000 0.217 110 A C 2.328 179.934 177.584 0.037 0.000 1.181 110 A CA 1.122 53.169 52.037 0.016 0.000 0.623 110 A CB -0.663 18.355 19.000 0.031 0.000 0.818 110 A HN 0.166 nan 8.150 nan 0.000 0.443 111 I N -1.496 119.103 120.570 0.049 0.000 2.226 111 I HA -0.295 3.886 4.170 0.018 0.000 0.245 111 I C 2.692 178.822 176.117 0.021 0.000 1.100 111 I CA 1.913 63.229 61.300 0.027 0.000 1.374 111 I CB -0.183 37.810 38.000 -0.012 0.000 1.057 111 I HN 0.382 nan 8.210 nan 0.000 0.413 112 M N -0.212 119.407 119.600 0.032 0.000 2.132 112 M HA -0.211 4.279 4.480 0.018 0.000 0.263 112 M C 2.524 178.919 176.300 0.158 0.000 1.065 112 M CA 1.699 57.054 55.300 0.093 0.000 1.122 112 M CB -0.181 32.459 32.600 0.066 0.000 1.365 112 M HN 0.172 nan 8.290 nan 0.000 0.411 113 S N -0.156 115.588 115.700 0.074 0.000 2.370 113 S HA -0.166 4.315 4.470 0.018 0.000 0.226 113 S C 1.967 176.620 174.600 0.089 0.000 1.033 113 S CA 1.488 59.732 58.200 0.074 0.000 1.011 113 S CB -0.168 63.052 63.200 0.035 0.000 0.852 113 S HN 0.517 nan 8.310 nan 0.000 0.457 114 R N -0.004 120.529 120.500 0.055 0.000 2.075 114 R HA 0.008 4.359 4.340 0.018 0.000 0.232 114 R C 2.319 178.622 176.300 0.006 0.000 1.126 114 R CA 1.492 57.611 56.100 0.031 0.000 0.963 114 R CB -0.651 29.659 30.300 0.016 0.000 0.858 114 R HN 0.318 nan 8.270 nan 0.000 0.435 115 V N 0.349 120.257 119.914 -0.009 0.000 2.392 115 V HA -0.267 3.864 4.120 0.018 0.000 0.249 115 V C 1.794 177.770 176.094 -0.198 0.000 1.059 115 V CA 1.988 64.230 62.300 -0.097 0.000 1.051 115 V CB -0.573 31.171 31.823 -0.132 0.000 0.658 115 V HN 0.337 nan 8.190 nan 0.000 0.455 116 H N -0.260 118.712 119.070 -0.164 0.000 2.357 116 H HA -0.104 4.469 4.556 0.029 0.000 0.301 116 H C 2.198 177.327 175.328 -0.332 0.000 1.082 116 H CA 1.664 57.511 56.048 -0.334 0.000 1.342 116 H CB -0.211 29.498 29.762 -0.088 0.000 1.389 116 H HN 0.385 nan 8.280 nan 0.000 0.511 117 D N 0.553 120.976 120.400 0.039 0.000 2.123 117 D HA -0.145 4.505 4.640 0.018 0.000 0.196 117 D C 1.883 178.175 176.300 -0.012 0.000 0.992 117 D CA 1.219 55.257 54.000 0.065 0.000 0.833 117 D CB -0.212 40.631 40.800 0.071 0.000 0.954 117 D HN 0.530 nan 8.370 nan 0.000 0.455 118 E N 0.050 120.213 120.200 -0.062 0.000 2.118 118 E HA -0.133 4.228 4.350 0.018 0.000 0.195 118 E C 2.274 178.805 176.600 -0.114 0.000 0.992 118 E CA 0.410 56.773 56.400 -0.062 0.000 0.804 118 E CB -0.057 29.616 29.700 -0.045 0.000 0.741 118 E HN 0.272 nan 8.360 nan 0.000 0.458 119 L N -0.408 120.646 121.223 -0.282 0.000 2.027 119 L HA -0.128 4.222 4.340 0.018 0.000 0.206 119 L C 2.044 178.799 176.870 -0.191 0.000 1.074 119 L CA 1.320 55.931 54.840 -0.381 0.000 0.745 119 L CB -0.145 41.416 42.059 -0.829 0.000 0.898 119 L HN 0.191 nan 8.230 nan 0.000 0.433 120 F N -1.459 118.509 119.950 0.030 0.000 2.530 120 F HA 0.078 4.613 4.527 0.014 0.000 0.292 120 F C 2.503 178.319 175.800 0.026 0.000 1.109 120 F CA 0.197 58.218 58.000 0.035 0.000 1.450 120 F CB -0.299 38.737 39.000 0.060 0.000 1.114 120 F HN -0.004 nan 8.300 nan 0.000 0.560 121 A N 1.328 124.253 122.820 0.175 0.000 1.908 121 A HA -0.156 4.175 4.320 0.018 0.000 0.218 121 A C -0.280 177.352 177.584 0.079 0.000 1.181 121 A CA 1.546 53.649 52.037 0.110 0.000 0.627 121 A CB -1.966 17.075 19.000 0.069 0.000 0.818 121 A HN 0.220 nan 8.150 nan 0.000 0.445 122 P HA 0.012 nan 4.420 nan 0.000 0.225 122 P C 0.041 177.371 177.300 0.051 0.000 1.148 122 P CA 0.669 63.795 63.100 0.043 0.000 0.779 122 P CB -0.075 31.639 31.700 0.023 0.000 0.780 123 L N -0.241 121.028 121.223 0.077 0.000 2.350 123 L HA 0.232 4.582 4.340 0.018 0.000 0.275 123 L C 1.088 177.987 176.870 0.048 0.000 1.099 123 L CA -0.845 54.034 54.840 0.065 0.000 0.808 123 L CB 0.728 42.840 42.059 0.088 0.000 1.149 123 L HN -0.049 nan 8.230 nan 0.000 0.442 124 T N -0.724 113.848 114.554 0.031 0.000 2.856 124 T HA 0.104 4.465 4.350 0.018 0.000 0.306 124 T C -1.810 172.900 174.700 0.017 0.000 1.062 124 T CA -1.303 60.809 62.100 0.021 0.000 1.083 124 T CB 0.789 69.665 68.868 0.013 0.000 0.984 124 T HN 0.376 nan 8.240 nan 0.000 0.542 125 P HA -0.111 nan 4.420 nan 0.000 0.217 125 P C 1.710 179.007 177.300 -0.006 0.000 1.151 125 P CA 0.543 63.645 63.100 0.003 0.000 0.849 125 P CB -0.160 31.541 31.700 0.002 0.000 0.787 126 V N -0.103 119.809 119.914 -0.005 0.000 2.358 126 V HA -0.234 3.897 4.120 0.018 0.000 0.246 126 V C 2.264 178.354 176.094 -0.007 0.000 1.047 126 V CA 1.836 64.130 62.300 -0.009 0.000 1.035 126 V CB -1.121 30.697 31.823 -0.009 0.000 0.658 126 V HN 0.189 nan 8.190 nan 0.000 0.452 127 E N -0.314 119.886 120.200 0.001 0.000 2.077 127 E HA -0.267 4.094 4.350 0.018 0.000 0.193 127 E C 2.321 178.918 176.600 -0.005 0.000 0.989 127 E CA 1.347 57.750 56.400 0.005 0.000 0.800 127 E CB -0.178 29.533 29.700 0.017 0.000 0.746 127 E HN 0.664 nan 8.360 nan 0.000 0.452 128 Q N 0.311 120.102 119.800 -0.015 0.000 2.050 128 Q HA -0.162 4.188 4.340 0.018 0.000 0.202 128 Q C 2.304 178.261 176.000 -0.071 0.000 0.980 128 Q CA 1.399 57.165 55.803 -0.062 0.000 0.840 128 Q CB -0.219 28.485 28.738 -0.057 0.000 0.898 128 Q HN 0.250 nan 8.270 nan 0.000 0.424 129 A N 0.473 123.268 122.820 -0.041 0.000 1.933 129 A HA -0.164 4.167 4.320 0.018 0.000 0.218 129 A C 2.220 179.802 177.584 -0.003 0.000 1.175 129 A CA 1.778 53.796 52.037 -0.031 0.000 0.628 129 A CB -0.745 18.237 19.000 -0.030 0.000 0.814 129 A HN 0.314 nan 8.150 nan 0.000 0.444 130 T N 0.216 114.771 114.554 0.002 0.000 2.737 130 T HA -0.086 4.275 4.350 0.018 0.000 0.265 130 T C 1.839 176.571 174.700 0.054 0.000 1.038 130 T CA 1.179 63.303 62.100 0.040 0.000 1.144 130 T CB -0.352 68.530 68.868 0.024 0.000 0.866 130 T HN 0.353 nan 8.240 nan 0.000 0.434 131 L N 1.143 122.370 121.223 0.005 0.000 1.990 131 L HA -0.161 4.189 4.340 0.018 0.000 0.213 131 L C 2.563 179.416 176.870 -0.028 0.000 1.072 131 L CA 1.580 56.409 54.840 -0.017 0.000 0.755 131 L CB -0.542 41.483 42.059 -0.057 0.000 0.889 131 L HN 0.162 nan 8.230 nan 0.000 0.432 132 V N -0.559 119.327 119.914 -0.048 0.000 2.282 132 V HA -0.376 3.755 4.120 0.018 0.000 0.249 132 V C 2.432 178.543 176.094 0.027 0.000 1.057 132 V CA 2.318 64.597 62.300 -0.035 0.000 1.032 132 V CB -0.951 30.847 31.823 -0.041 0.000 0.645 132 V HN 0.607 nan 8.190 nan 0.000 0.447 133 H N -0.052 118.993 119.070 -0.041 0.000 2.319 133 H HA -0.128 4.437 4.556 0.015 0.000 0.299 133 H C 2.011 177.327 175.328 -0.020 0.000 1.092 133 H CA 2.027 58.059 56.048 -0.027 0.000 1.302 133 H CB -0.291 29.456 29.762 -0.025 0.000 1.373 133 H HN 0.346 nan 8.280 nan 0.000 0.497 134 L N -0.425 120.743 121.223 -0.091 0.000 2.056 134 L HA -0.144 4.207 4.340 0.018 0.000 0.207 134 L C 2.523 179.327 176.870 -0.110 0.000 1.078 134 L CA 0.986 55.740 54.840 -0.143 0.000 0.749 134 L CB -0.357 41.675 42.059 -0.045 0.000 0.901 134 L HN 0.292 nan 8.230 nan 0.000 0.433 135 L N -0.759 120.428 121.223 -0.060 0.000 2.056 135 L HA -0.192 4.158 4.340 0.018 0.000 0.207 135 L C 2.193 179.035 176.870 -0.047 0.000 1.078 135 L CA 0.943 55.762 54.840 -0.035 0.000 0.749 135 L CB -0.674 41.380 42.059 -0.007 0.000 0.901 135 L HN 0.230 nan 8.230 nan 0.000 0.433 136 D N -0.298 120.065 120.400 -0.061 0.000 2.117 136 D HA -0.174 4.476 4.640 0.018 0.000 0.197 136 D C 2.393 178.644 176.300 -0.082 0.000 0.987 136 D CA 0.920 54.888 54.000 -0.053 0.000 0.829 136 D CB -0.140 40.644 40.800 -0.026 0.000 0.961 136 D HN 0.293 nan 8.370 nan 0.000 0.460 137 Q N 0.353 120.055 119.800 -0.164 0.000 2.096 137 Q HA -0.137 4.214 4.340 0.018 0.000 0.204 137 Q C 2.298 178.251 176.000 -0.078 0.000 0.982 137 Q CA 1.604 57.311 55.803 -0.160 0.000 0.850 137 Q CB -0.377 28.205 28.738 -0.260 0.000 0.901 137 Q HN 0.381 nan 8.270 nan 0.000 0.422 138 S N 0.009 115.671 115.700 -0.065 0.000 2.387 138 S HA -0.038 4.443 4.470 0.018 0.000 0.226 138 S C 2.055 176.643 174.600 -0.020 0.000 1.026 138 S CA 0.536 58.718 58.200 -0.031 0.000 0.972 138 S CB -0.347 62.839 63.200 -0.024 0.000 0.814 138 S HN 0.276 nan 8.310 nan 0.000 0.477 139 L N 1.080 122.290 121.223 -0.022 0.000 2.179 139 L HA 0.211 4.562 4.340 0.018 0.000 0.208 139 L C 3.021 179.885 176.870 -0.010 0.000 1.096 139 L CA 0.892 55.724 54.840 -0.012 0.000 0.779 139 L CB -0.592 41.462 42.059 -0.008 0.000 0.922 139 L HN 0.459 nan 8.230 nan 0.000 0.443 140 A N -0.049 122.762 122.820 -0.015 0.000 2.168 140 A HA 0.114 4.445 4.320 0.018 0.000 0.215 140 A C 1.946 179.527 177.584 -0.005 0.000 1.152 140 A CA 1.196 53.228 52.037 -0.009 0.000 0.716 140 A CB -0.383 18.610 19.000 -0.010 0.000 0.794 140 A HN 0.333 nan 8.150 nan 0.000 0.465 141 A N -1.132 121.684 122.820 -0.006 0.000 2.507 141 A HA 0.515 4.846 4.320 0.018 0.000 0.270 141 A C 0.506 178.089 177.584 -0.003 0.000 1.318 141 A CA -0.180 51.856 52.037 -0.001 0.000 0.924 141 A CB -0.005 18.997 19.000 0.004 0.000 1.061 141 A HN 0.459 nan 8.150 nan 0.000 0.516 142 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 142 Q HA 0.000 4.351 4.340 0.018 0.000 0.214 142 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 142 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 142 Q HN 0.000 nan 8.270 nan 0.000 0.481