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 2e6u_1_X DATA FIRST_RESID 1 DATA SEQUENCE MEETRPIDGL TDEDIREILT RYKKIALVGA SPKPERDANI VMKYLLEHGY DATA SEQUENCE DVYPVNPKYE EVLGRKCYPS VLDIPDKIEV VDLFVKPKLT MEYVEQAIKK DATA SEQUENCE GAKVVWFQYN TYNREASKKA DEAGLIIVAN RCMMREHERL LG 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 E N 1.952 122.146 120.200 -0.010 0.000 2.313 2 E HA 0.388 4.738 4.350 0.000 0.000 0.272 2 E C -0.454 176.138 176.600 -0.013 0.000 1.038 2 E CA -0.468 55.925 56.400 -0.012 0.000 0.863 2 E CB 1.631 31.323 29.700 -0.013 0.000 1.060 2 E HN 0.455 nan 8.360 nan 0.000 0.402 3 E N 0.761 120.952 120.200 -0.014 0.000 2.280 3 E HA 0.172 4.522 4.350 0.000 0.000 0.264 3 E C -0.635 175.954 176.600 -0.019 0.000 1.064 3 E CA -0.620 55.771 56.400 -0.015 0.000 0.900 3 E CB 0.837 30.529 29.700 -0.013 0.000 1.123 3 E HN 0.321 nan 8.360 nan 0.000 0.418 4 T N 3.019 117.560 114.554 -0.021 0.000 2.738 4 T HA -0.004 4.347 4.350 0.000 0.000 0.277 4 T C 0.056 174.740 174.700 -0.027 0.000 0.981 4 T CA 0.201 62.285 62.100 -0.027 0.000 1.211 4 T CB -0.116 68.735 68.868 -0.029 0.000 0.932 4 T HN 0.107 nan 8.240 nan 0.000 0.522 5 R N 3.261 123.742 120.500 -0.032 0.000 2.720 5 R HA 0.492 4.833 4.340 0.000 0.000 0.272 5 R C -2.408 173.865 176.300 -0.046 0.000 0.991 5 R CA -2.427 53.653 56.100 -0.033 0.000 1.010 5 R CB 0.253 30.535 30.300 -0.031 0.000 1.141 5 R HN 0.397 nan 8.270 nan 0.000 0.494 6 P HA 0.250 nan 4.420 nan 0.000 0.275 6 P C 0.921 178.169 177.300 -0.087 0.000 1.227 6 P CA -0.338 62.721 63.100 -0.069 0.000 0.781 6 P CB 0.712 32.371 31.700 -0.068 0.000 0.906 7 I N 1.718 122.217 120.570 -0.117 0.000 2.423 7 I HA -0.271 3.899 4.170 0.000 0.000 0.254 7 I C 1.072 177.108 176.117 -0.135 0.000 1.151 7 I CA 1.683 62.898 61.300 -0.141 0.000 1.421 7 I CB -0.007 37.867 38.000 -0.210 0.000 1.079 7 I HN 0.439 nan 8.210 nan 0.000 0.431 8 D N -0.095 120.223 120.400 -0.137 0.000 2.363 8 D HA 0.012 4.652 4.640 0.000 0.000 0.220 8 D C 1.586 177.842 176.300 -0.074 0.000 0.994 8 D CA 0.849 54.782 54.000 -0.111 0.000 0.890 8 D CB -0.298 40.421 40.800 -0.135 0.000 0.906 8 D HN 0.346 nan 8.370 nan 0.000 0.530 9 G N -0.159 108.600 108.800 -0.069 0.000 2.162 9 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 9 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 9 G C 0.012 174.889 174.900 -0.038 0.000 0.976 9 G CA 0.342 45.414 45.100 -0.046 0.000 0.655 9 G HN 0.420 nan 8.290 nan 0.000 0.533 10 L N 1.898 123.091 121.223 -0.050 0.000 2.326 10 L HA 0.521 4.861 4.340 0.000 0.000 0.278 10 L C 1.505 178.359 176.870 -0.027 0.000 1.092 10 L CA -0.217 54.601 54.840 -0.037 0.000 0.810 10 L CB 1.101 43.126 42.059 -0.056 0.000 1.153 10 L HN 0.361 nan 8.230 nan 0.000 0.439 11 T N -2.482 112.066 114.554 -0.010 0.000 2.788 11 T HA 0.078 4.429 4.350 0.000 0.000 0.287 11 T C 0.721 175.424 174.700 0.005 0.000 1.007 11 T CA -0.740 61.358 62.100 -0.003 0.000 1.005 11 T CB 1.041 69.911 68.868 0.002 0.000 1.012 11 T HN 0.499 nan 8.240 nan 0.000 0.530 12 D N -0.072 120.334 120.400 0.010 0.000 2.149 12 D HA -0.101 4.540 4.640 0.000 0.000 0.198 12 D C 1.879 178.196 176.300 0.028 0.000 0.990 12 D CA 1.415 55.427 54.000 0.021 0.000 0.839 12 D CB -0.218 40.592 40.800 0.017 0.000 0.948 12 D HN 0.888 nan 8.370 nan 0.000 0.460 13 E N 0.325 120.537 120.200 0.020 0.000 2.072 13 E HA -0.169 4.181 4.350 0.000 0.000 0.191 13 E C 1.296 177.915 176.600 0.031 0.000 0.985 13 E CA 1.032 57.445 56.400 0.022 0.000 0.801 13 E CB 0.200 29.908 29.700 0.013 0.000 0.750 13 E HN 0.109 nan 8.360 nan 0.000 0.452 14 D N 0.717 121.135 120.400 0.030 0.000 2.104 14 D HA -0.186 4.454 4.640 0.000 0.000 0.194 14 D C 1.967 178.309 176.300 0.069 0.000 0.994 14 D CA 0.974 54.999 54.000 0.041 0.000 0.830 14 D CB -0.133 40.683 40.800 0.027 0.000 0.959 14 D HN 0.271 nan 8.370 nan 0.000 0.452 15 I N 0.763 121.375 120.570 0.069 0.000 2.226 15 I HA -0.182 3.988 4.170 0.000 0.000 0.245 15 I C 2.501 178.714 176.117 0.161 0.000 1.100 15 I CA 0.803 62.180 61.300 0.129 0.000 1.374 15 I CB -0.953 37.117 38.000 0.116 0.000 1.057 15 I HN 0.033 nan 8.210 nan 0.000 0.413 16 R N 1.102 121.664 120.500 0.102 0.000 2.091 16 R HA -0.209 4.131 4.340 0.000 0.000 0.238 16 R C 2.172 178.518 176.300 0.075 0.000 1.136 16 R CA 1.757 57.906 56.100 0.082 0.000 0.959 16 R CB -0.029 30.295 30.300 0.041 0.000 0.856 16 R HN 0.436 nan 8.270 nan 0.000 0.437 17 E N 0.152 120.385 120.200 0.055 0.000 2.051 17 E HA -0.208 4.142 4.350 0.000 0.000 0.192 17 E C 2.080 178.690 176.600 0.016 0.000 0.991 17 E CA 1.628 58.036 56.400 0.015 0.000 0.799 17 E CB -0.158 29.543 29.700 0.002 0.000 0.748 17 E HN 0.400 nan 8.360 nan 0.000 0.449 18 I N 0.693 121.338 120.570 0.124 0.000 2.163 18 I HA -0.275 3.895 4.170 0.000 0.000 0.243 18 I C 2.091 178.376 176.117 0.280 0.000 1.085 18 I CA 0.738 62.194 61.300 0.259 0.000 1.347 18 I CB -0.152 38.089 38.000 0.401 0.000 1.044 18 I HN 0.144 nan 8.210 nan 0.000 0.408 19 L N 0.137 121.534 121.223 0.289 0.000 2.201 19 L HA -0.127 4.213 4.340 0.000 0.000 0.212 19 L C 2.478 179.496 176.870 0.248 0.000 1.105 19 L CA 1.856 56.913 54.840 0.361 0.000 0.775 19 L CB -1.474 40.798 42.059 0.354 0.000 0.913 19 L HN 0.241 nan 8.230 nan 0.000 0.440 20 T N -1.601 113.019 114.554 0.110 0.000 2.894 20 T HA -0.089 4.261 4.350 0.000 0.000 0.258 20 T C 2.066 176.740 174.700 -0.042 0.000 1.043 20 T CA 1.037 63.148 62.100 0.018 0.000 1.141 20 T CB 0.250 69.114 68.868 -0.007 0.000 0.873 20 T HN 0.101 nan 8.240 nan 0.000 0.449 21 R N 0.183 120.628 120.500 -0.093 0.000 2.123 21 R HA 0.114 4.454 4.340 0.000 0.000 0.209 21 R C -0.378 175.858 176.300 -0.108 0.000 1.078 21 R CA 0.710 56.685 56.100 -0.208 0.000 1.028 21 R CB -0.330 29.692 30.300 -0.464 0.000 0.939 21 R HN 0.244 nan 8.270 nan 0.000 0.463 22 Y N 1.625 121.988 120.300 0.105 0.000 2.751 22 Y HA 0.364 4.915 4.550 0.000 0.000 0.333 22 Y C 0.212 176.215 175.900 0.172 0.000 1.122 22 Y CA -0.714 57.460 58.100 0.123 0.000 1.367 22 Y CB 1.069 39.615 38.460 0.143 0.000 1.242 22 Y HN 0.008 nan 8.280 nan 0.000 0.505 23 K N 0.900 121.453 120.400 0.255 0.000 2.374 23 K HA 0.164 4.484 4.320 0.000 0.000 0.202 23 K C 0.031 176.773 176.600 0.238 0.000 1.040 23 K CA -0.129 56.277 56.287 0.198 0.000 1.085 23 K CB 0.740 33.155 32.500 -0.141 0.000 0.873 23 K HN 0.189 nan 8.250 nan 0.000 0.539 24 K N 2.293 122.824 120.400 0.218 0.000 2.250 24 K HA 0.244 4.564 4.320 0.000 0.000 0.280 24 K C -0.379 176.339 176.600 0.197 0.000 1.098 24 K CA -0.099 56.317 56.287 0.216 0.000 0.916 24 K CB 0.806 33.401 32.500 0.158 0.000 1.209 24 K HN -0.022 nan 8.250 nan 0.000 0.461 25 I N 1.909 122.618 120.570 0.232 0.000 2.404 25 I HA 0.287 4.457 4.170 0.000 0.000 0.293 25 I C 0.249 176.468 176.117 0.169 0.000 0.992 25 I CA -1.136 60.255 61.300 0.152 0.000 1.149 25 I CB 1.409 39.468 38.000 0.098 0.000 1.315 25 I HN 0.401 nan 8.210 nan 0.000 0.446 26 A N 7.378 130.249 122.820 0.085 0.000 2.253 26 A HA 0.565 4.885 4.320 0.000 0.000 0.316 26 A C -0.495 177.116 177.584 0.044 0.000 1.327 26 A CA -0.433 51.648 52.037 0.074 0.000 0.917 26 A CB 0.391 19.397 19.000 0.010 0.000 1.162 26 A HN 0.751 nan 8.150 nan 0.000 0.535 27 L N 4.791 126.049 121.223 0.058 0.000 2.270 27 L HA 0.432 4.773 4.340 0.000 0.000 0.286 27 L C -0.819 176.059 176.870 0.014 0.000 1.059 27 L CA -0.421 54.446 54.840 0.045 0.000 0.839 27 L CB 0.859 42.919 42.059 0.003 0.000 1.221 27 L HN 0.431 nan 8.230 nan 0.000 0.431 28 V N 4.952 124.854 119.914 -0.018 0.000 2.465 28 V HA 0.496 4.616 4.120 0.000 0.000 0.279 28 V C 1.072 177.125 176.094 -0.068 0.000 1.045 28 V CA 0.512 62.698 62.300 -0.190 0.000 0.938 28 V CB 0.926 32.442 31.823 -0.512 0.000 0.986 28 V HN 0.995 nan 8.190 nan 0.000 0.467 29 G N 3.832 112.591 108.800 -0.068 0.000 2.141 29 G HA2 -0.072 3.888 3.960 0.000 0.000 0.242 29 G HA3 -0.072 3.888 3.960 0.000 0.000 0.242 29 G C 0.417 175.318 174.900 0.002 0.000 0.982 29 G CA 0.044 45.161 45.100 0.028 0.000 0.662 29 G HN 1.500 nan 8.290 nan 0.000 0.527 30 A N -0.359 122.442 122.820 -0.032 0.000 2.561 30 A HA 0.608 4.928 4.320 0.000 0.000 0.234 30 A C 0.817 178.366 177.584 -0.058 0.000 1.055 30 A CA 1.541 53.518 52.037 -0.099 0.000 0.756 30 A CB 0.559 19.520 19.000 -0.064 0.000 0.986 30 A HN 1.854 nan 8.150 nan 0.000 0.505 31 S N 1.991 117.586 115.700 -0.175 0.000 2.536 31 S HA 0.678 5.148 4.470 0.000 0.000 0.271 31 S C -2.342 172.056 174.600 -0.336 0.000 1.134 31 S CA -0.930 57.127 58.200 -0.239 0.000 0.897 31 S CB 1.897 65.046 63.200 -0.085 0.000 1.094 31 S HN 0.504 nan 8.310 nan 0.000 0.473 32 P HA 0.103 nan 4.420 nan 0.000 0.249 32 P C -0.520 176.661 177.300 -0.199 0.000 1.229 32 P CA 0.125 63.021 63.100 -0.340 0.000 0.788 32 P CB -0.068 31.381 31.700 -0.419 0.000 1.072 33 K N 1.390 121.696 120.400 -0.156 0.000 2.378 33 K HA 0.126 4.447 4.320 0.000 0.000 0.288 33 K C -1.809 174.746 176.600 -0.076 0.000 1.057 33 K CA -1.482 54.757 56.287 -0.079 0.000 0.971 33 K CB 0.405 32.886 32.500 -0.032 0.000 0.975 33 K HN -0.033 nan 8.250 nan 0.000 0.475 34 P HA -0.226 nan 4.420 nan 0.000 0.222 34 P C 0.910 178.187 177.300 -0.040 0.000 1.147 34 P CA 1.020 64.088 63.100 -0.054 0.000 0.790 34 P CB 0.213 31.889 31.700 -0.040 0.000 0.780 35 E N -0.563 119.621 120.200 -0.027 0.000 2.285 35 E HA -0.064 4.286 4.350 0.000 0.000 0.194 35 E C 0.592 177.187 176.600 -0.009 0.000 0.997 35 E CA 0.507 56.900 56.400 -0.011 0.000 0.845 35 E CB -0.325 29.376 29.700 0.001 0.000 0.782 35 E HN 0.183 nan 8.360 nan 0.000 0.491 36 R N 1.705 122.189 120.500 -0.027 0.000 2.491 36 R HA 0.028 4.368 4.340 0.000 0.000 0.283 36 R C 0.267 176.533 176.300 -0.057 0.000 1.072 36 R CA 0.097 56.180 56.100 -0.028 0.000 1.048 36 R CB 0.567 30.837 30.300 -0.050 0.000 0.983 36 R HN 0.078 nan 8.270 nan 0.000 0.450 37 D N 2.380 122.777 120.400 -0.005 0.000 2.149 37 D HA -0.150 4.490 4.640 0.000 0.000 0.198 37 D C 1.714 177.867 176.300 -0.245 0.000 0.990 37 D CA 1.806 55.809 54.000 0.006 0.000 0.839 37 D CB -0.026 40.887 40.800 0.188 0.000 0.948 37 D HN 0.662 nan 8.370 nan 0.000 0.460 38 A N 0.848 123.346 122.820 -0.535 0.000 1.948 38 A HA -0.272 4.048 4.320 0.000 0.000 0.220 38 A C 2.038 179.247 177.584 -0.626 0.000 1.177 38 A CA 1.725 53.052 52.037 -1.183 0.000 0.636 38 A CB -0.676 17.818 19.000 -0.842 0.000 0.815 38 A HN 0.256 nan 8.150 nan 0.000 0.449 39 N N 0.088 118.581 118.700 -0.345 0.000 2.106 39 N HA -0.098 4.642 4.740 0.000 0.000 0.188 39 N C 1.781 177.184 175.510 -0.178 0.000 1.029 39 N CA 1.622 54.533 53.050 -0.231 0.000 0.848 39 N CB -0.196 38.193 38.487 -0.164 0.000 1.007 39 N HN 0.539 nan 8.380 nan 0.000 0.423 40 I N 0.750 121.233 120.570 -0.144 0.000 2.179 40 I HA -0.229 3.941 4.170 0.000 0.000 0.242 40 I C 2.314 178.394 176.117 -0.062 0.000 1.088 40 I CA 0.812 62.067 61.300 -0.074 0.000 1.357 40 I CB -0.238 37.736 38.000 -0.042 0.000 1.051 40 I HN -0.050 nan 8.210 nan 0.000 0.409 41 V N 0.390 120.227 119.914 -0.128 0.000 2.427 41 V HA -0.303 3.817 4.120 0.000 0.000 0.248 41 V C 2.405 178.445 176.094 -0.090 0.000 1.051 41 V CA 1.886 64.132 62.300 -0.090 0.000 1.048 41 V CB -0.460 31.352 31.823 -0.018 0.000 0.666 41 V HN 0.455 nan 8.190 nan 0.000 0.456 42 M N -0.283 119.204 119.600 -0.188 0.000 2.086 42 M HA -0.198 4.282 4.480 0.000 0.000 0.261 42 M C 2.321 178.575 176.300 -0.078 0.000 1.067 42 M CA 1.886 57.097 55.300 -0.148 0.000 1.116 42 M CB -0.217 32.270 32.600 -0.188 0.000 1.348 42 M HN 0.104 nan 8.290 nan 0.000 0.407 43 K N -0.118 120.245 120.400 -0.062 0.000 2.032 43 K HA -0.218 4.102 4.320 0.000 0.000 0.209 43 K C 1.823 178.427 176.600 0.007 0.000 1.048 43 K CA 1.883 58.148 56.287 -0.036 0.000 0.927 43 K CB -1.094 31.388 32.500 -0.029 0.000 0.712 43 K HN 0.577 nan 8.250 nan 0.000 0.441 44 Y N 0.411 120.676 120.300 -0.059 0.000 2.145 44 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 44 Y C 1.843 177.762 175.900 0.031 0.000 1.145 44 Y CA 1.436 59.540 58.100 0.007 0.000 1.148 44 Y CB -0.211 38.241 38.460 -0.012 0.000 0.981 44 Y HN -0.033 nan 8.280 nan 0.000 0.507 45 L N 0.125 121.393 121.223 0.074 0.000 2.046 45 L HA -0.226 4.114 4.340 0.000 0.000 0.208 45 L C 2.401 179.308 176.870 0.063 0.000 1.077 45 L CA 1.568 56.388 54.840 -0.034 0.000 0.747 45 L CB -1.482 40.455 42.059 -0.202 0.000 0.896 45 L HN 0.359 nan 8.230 nan 0.000 0.432 46 L N -0.826 120.388 121.223 -0.015 0.000 2.079 46 L HA -0.241 4.099 4.340 0.000 0.000 0.210 46 L C 2.352 179.157 176.870 -0.109 0.000 1.081 46 L CA 1.187 56.002 54.840 -0.043 0.000 0.752 46 L CB -0.447 41.570 42.059 -0.071 0.000 0.896 46 L HN 0.337 nan 8.230 nan 0.000 0.433 47 E N -1.031 119.047 120.200 -0.203 0.000 2.268 47 E HA -0.171 4.179 4.350 0.000 0.000 0.195 47 E C 0.856 177.114 176.600 -0.571 0.000 0.995 47 E CA 0.808 56.977 56.400 -0.385 0.000 0.836 47 E CB 0.027 29.427 29.700 -0.500 0.000 0.763 47 E HN 0.606 nan 8.360 nan 0.000 0.491 48 H N -1.359 117.571 119.070 -0.233 0.000 2.488 48 H HA 0.273 4.829 4.556 0.000 0.000 0.294 48 H C 0.689 175.950 175.328 -0.112 0.000 1.088 48 H CA 0.271 56.206 56.048 -0.189 0.000 1.086 48 H CB 0.995 30.504 29.762 -0.422 0.000 1.569 48 H HN 0.233 nan 8.280 nan 0.000 0.548 49 G N -0.160 108.605 108.800 -0.058 0.000 2.143 49 G HA2 -0.318 3.642 3.960 0.000 0.000 0.249 49 G HA3 -0.318 3.642 3.960 0.000 0.000 0.249 49 G C -0.336 174.440 174.900 -0.206 0.000 0.981 49 G CA -0.382 44.640 45.100 -0.130 0.000 0.665 49 G HN 0.366 nan 8.290 nan 0.000 0.528 50 Y N 0.551 120.822 120.300 -0.048 0.000 2.309 50 Y HA 0.478 5.028 4.550 0.000 0.000 0.327 50 Y C 0.620 176.494 175.900 -0.044 0.000 1.172 50 Y CA -0.349 57.734 58.100 -0.028 0.000 1.280 50 Y CB 1.016 39.455 38.460 -0.036 0.000 1.234 50 Y HN 0.071 nan 8.280 nan 0.000 0.512 51 D N 2.554 123.021 120.400 0.112 0.000 2.428 51 D HA 0.258 4.898 4.640 0.000 0.000 0.221 51 D C -1.350 174.960 176.300 0.018 0.000 1.123 51 D CA -0.113 53.896 54.000 0.014 0.000 0.869 51 D CB 0.509 41.341 40.800 0.054 0.000 1.032 51 D HN 0.208 nan 8.370 nan 0.000 0.506 52 V N 5.495 125.361 119.914 -0.080 0.000 2.328 52 V HA 0.221 4.341 4.120 0.000 0.000 0.278 52 V C -0.485 175.547 176.094 -0.102 0.000 1.021 52 V CA -0.762 61.527 62.300 -0.018 0.000 0.838 52 V CB 0.362 32.172 31.823 -0.022 0.000 0.999 52 V HN 0.342 nan 8.190 nan 0.000 0.447 53 Y N 7.263 127.586 120.300 0.039 0.000 2.425 53 Y HA 0.364 4.914 4.550 0.000 0.000 0.347 53 Y C -1.838 174.112 175.900 0.083 0.000 0.976 53 Y CA -2.728 55.420 58.100 0.081 0.000 1.190 53 Y CB 1.117 39.592 38.460 0.025 0.000 1.136 53 Y HN 0.448 nan 8.280 nan 0.000 0.517 54 P HA 0.091 nan 4.420 nan 0.000 0.271 54 P C -0.769 176.651 177.300 0.200 0.000 1.216 54 P CA 0.005 63.181 63.100 0.126 0.000 0.776 54 P CB 1.730 33.457 31.700 0.045 0.000 0.881 55 V N 4.432 124.422 119.914 0.126 0.000 2.409 55 V HA 0.492 4.612 4.120 0.000 0.000 0.290 55 V C -0.120 176.030 176.094 0.093 0.000 1.017 55 V CA -0.247 62.136 62.300 0.138 0.000 0.841 55 V CB 1.039 32.913 31.823 0.086 0.000 1.003 55 V HN 0.681 nan 8.190 nan 0.000 0.426 56 N N 6.236 125.025 118.700 0.149 0.000 3.127 56 N HA 0.275 5.015 4.740 0.000 0.000 0.239 56 N C -2.629 172.955 175.510 0.122 0.000 1.200 56 N CA -0.913 52.224 53.050 0.145 0.000 0.924 56 N CB 2.960 41.577 38.487 0.217 0.000 1.583 56 N HN 0.129 nan 8.380 nan 0.000 0.645 57 P HA -0.064 nan 4.420 nan 0.000 0.228 57 P C 1.066 178.347 177.300 -0.032 0.000 1.151 57 P CA 0.874 64.006 63.100 0.053 0.000 0.770 57 P CB 0.446 32.182 31.700 0.060 0.000 0.786 58 K N -1.309 119.017 120.400 -0.124 0.000 2.155 58 K HA -0.071 4.249 4.320 0.000 0.000 0.203 58 K C -0.044 176.302 176.600 -0.422 0.000 1.052 58 K CA 0.839 56.915 56.287 -0.353 0.000 0.948 58 K CB 0.028 32.159 32.500 -0.615 0.000 0.728 58 K HN 0.067 nan 8.250 nan 0.000 0.448 59 Y N -0.212 120.088 120.300 0.001 0.000 2.509 59 Y HA 0.208 4.758 4.550 0.000 0.000 0.341 59 Y C 0.675 176.556 175.900 -0.032 0.000 1.038 59 Y CA -1.008 57.082 58.100 -0.016 0.000 1.089 59 Y CB 1.936 40.384 38.460 -0.020 0.000 1.241 59 Y HN -0.122 nan 8.280 nan 0.000 0.468 60 E N 0.658 120.942 120.200 0.140 0.000 2.276 60 E HA 0.084 4.434 4.350 0.000 0.000 0.193 60 E C -0.550 176.042 176.600 -0.012 0.000 0.983 60 E CA 0.509 56.924 56.400 0.025 0.000 0.861 60 E CB 0.569 30.274 29.700 0.008 0.000 0.817 60 E HN 0.672 nan 8.360 nan 0.000 0.485 61 E N -0.763 119.447 120.200 0.016 0.000 2.335 61 E HA 0.408 4.758 4.350 0.000 0.000 0.280 61 E C -1.780 174.773 176.600 -0.078 0.000 0.918 61 E CA -0.517 55.860 56.400 -0.038 0.000 0.765 61 E CB 1.927 31.600 29.700 -0.044 0.000 1.218 61 E HN -0.201 nan 8.360 nan 0.000 0.425 62 V N 5.551 125.405 119.914 -0.099 0.000 2.577 62 V HA 0.303 4.423 4.120 0.000 0.000 0.303 62 V C 0.481 176.499 176.094 -0.127 0.000 1.042 62 V CA -0.682 61.520 62.300 -0.163 0.000 0.872 62 V CB 1.541 33.250 31.823 -0.190 0.000 0.998 62 V HN 0.930 nan 8.190 nan 0.000 0.423 63 L N 4.588 125.731 121.223 -0.133 0.000 3.839 63 L HA -0.278 4.062 4.340 0.000 0.000 0.416 63 L C 1.436 178.253 176.870 -0.088 0.000 1.195 63 L CA 0.899 55.675 54.840 -0.107 0.000 0.946 63 L CB -1.359 40.634 42.059 -0.110 0.000 1.891 63 L HN 1.262 nan 8.230 nan 0.000 0.963 64 G N -1.408 107.344 108.800 -0.080 0.000 2.179 64 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 64 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 64 G C 0.316 175.178 174.900 -0.064 0.000 0.977 64 G CA 0.362 45.423 45.100 -0.066 0.000 0.641 64 G HN 0.287 nan 8.290 nan 0.000 0.533 65 R N 0.427 120.885 120.500 -0.070 0.000 2.407 65 R HA 0.409 4.749 4.340 0.000 0.000 0.303 65 R C 0.514 176.786 176.300 -0.047 0.000 0.981 65 R CA -0.869 55.194 56.100 -0.061 0.000 0.905 65 R CB 1.250 31.505 30.300 -0.075 0.000 1.099 65 R HN 0.365 nan 8.270 nan 0.000 0.459 66 K N 1.454 121.828 120.400 -0.042 0.000 2.511 66 K HA -0.074 4.246 4.320 0.000 0.000 0.280 66 K C -0.502 176.020 176.600 -0.130 0.000 1.008 66 K CA 0.325 56.538 56.287 -0.124 0.000 1.050 66 K CB 0.346 32.739 32.500 -0.178 0.000 0.889 66 K HN 0.518 nan 8.250 nan 0.000 0.484 67 C N 6.166 125.361 119.300 -0.175 0.000 2.329 67 C HA 0.484 4.944 4.460 0.000 0.000 0.329 67 C C -1.056 173.844 174.990 -0.150 0.000 1.275 67 C CA -0.689 58.304 59.018 -0.041 0.000 1.726 67 C CB -0.532 27.234 27.740 0.043 0.000 2.291 67 C HN 0.770 nan 8.230 nan 0.000 0.514 68 Y N 5.796 126.159 120.300 0.104 0.000 2.420 68 Y HA 0.393 4.943 4.550 0.000 0.000 0.334 68 Y C -1.285 174.673 175.900 0.096 0.000 1.094 68 Y CA -1.970 56.186 58.100 0.093 0.000 1.126 68 Y CB 1.287 39.801 38.460 0.090 0.000 1.217 68 Y HN 0.546 nan 8.280 nan 0.000 0.462 69 P HA 0.021 nan 4.420 nan 0.000 0.245 69 P C -0.384 177.038 177.300 0.204 0.000 1.206 69 P CA 0.620 63.822 63.100 0.170 0.000 0.781 69 P CB 0.634 32.399 31.700 0.108 0.000 0.994 70 S N -2.560 113.275 115.700 0.225 0.000 2.587 70 S HA 0.261 4.731 4.470 0.000 0.000 0.269 70 S C 0.604 175.306 174.600 0.171 0.000 1.154 70 S CA -0.664 57.668 58.200 0.219 0.000 0.824 70 S CB 1.094 64.355 63.200 0.102 0.000 1.118 70 S HN -0.256 nan 8.310 nan 0.000 0.462 71 V N 1.658 121.673 119.914 0.168 0.000 2.594 71 V HA -0.071 4.049 4.120 0.000 0.000 0.253 71 V C 2.141 178.211 176.094 -0.040 0.000 1.069 71 V CA 1.872 64.202 62.300 0.051 0.000 1.082 71 V CB -1.018 30.852 31.823 0.078 0.000 0.680 71 V HN 0.767 nan 8.190 nan 0.000 0.469 72 L N -0.550 120.668 121.223 -0.010 0.000 2.395 72 L HA -0.047 4.293 4.340 0.000 0.000 0.218 72 L C 1.901 178.743 176.870 -0.048 0.000 1.130 72 L CA 0.945 55.762 54.840 -0.038 0.000 0.826 72 L CB -0.430 41.617 42.059 -0.020 0.000 0.941 72 L HN 0.350 nan 8.230 nan 0.000 0.451 73 D N 0.356 120.746 120.400 -0.017 0.000 2.355 73 D HA 0.088 4.728 4.640 0.000 0.000 0.218 73 D C 0.858 177.071 176.300 -0.144 0.000 1.004 73 D CA 0.434 54.450 54.000 0.025 0.000 0.880 73 D CB 0.444 41.355 40.800 0.185 0.000 0.911 73 D HN 0.298 nan 8.370 nan 0.000 0.528 74 I N 3.347 123.666 120.570 -0.419 0.000 2.517 74 I HA 0.015 4.185 4.170 0.000 0.000 0.285 74 I C -1.793 174.035 176.117 -0.482 0.000 1.106 74 I CA -1.284 59.510 61.300 -0.844 0.000 1.402 74 I CB 0.947 38.424 38.000 -0.872 0.000 1.399 74 I HN -0.258 nan 8.210 nan 0.000 0.535 75 P HA 0.268 nan 4.420 nan 0.000 0.212 75 P C -0.988 176.218 177.300 -0.157 0.000 1.816 75 P CA 0.149 63.156 63.100 -0.155 0.000 0.944 75 P CB 0.194 31.887 31.700 -0.012 0.000 1.896 76 D N 0.411 120.657 120.400 -0.257 0.000 2.694 76 D HA 0.130 4.770 4.640 0.000 0.000 0.260 76 D C -0.825 175.343 176.300 -0.220 0.000 1.250 76 D CA -0.592 53.286 54.000 -0.203 0.000 0.763 76 D CB 1.792 42.449 40.800 -0.239 0.000 1.311 76 D HN 0.038 nan 8.370 nan 0.000 0.420 77 K N 1.223 121.551 120.400 -0.120 0.000 2.355 77 K HA 0.457 4.777 4.320 0.000 0.000 0.270 77 K C -0.216 176.307 176.600 -0.127 0.000 1.003 77 K CA -0.324 55.904 56.287 -0.099 0.000 0.957 77 K CB 0.902 33.382 32.500 -0.033 0.000 0.939 77 K HN 0.249 nan 8.250 nan 0.000 0.482 78 I N 2.435 122.935 120.570 -0.117 0.000 2.498 78 I HA 0.115 4.285 4.170 0.000 0.000 0.290 78 I C 0.404 176.482 176.117 -0.065 0.000 1.032 78 I CA -0.510 60.732 61.300 -0.097 0.000 1.073 78 I CB 1.733 39.650 38.000 -0.139 0.000 1.251 78 I HN 0.877 nan 8.210 nan 0.000 0.426 79 E N 3.311 123.490 120.200 -0.035 0.000 2.290 79 E HA 0.177 4.527 4.350 0.000 0.000 0.199 79 E C -0.390 176.112 176.600 -0.164 0.000 0.912 79 E CA 0.525 56.850 56.400 -0.125 0.000 0.924 79 E CB 0.985 30.678 29.700 -0.011 0.000 0.901 79 E HN 0.337 nan 8.360 nan 0.000 0.487 80 V N 1.898 121.793 119.914 -0.032 0.000 2.588 80 V HA 0.259 4.380 4.120 0.000 0.000 0.304 80 V C -0.523 175.573 176.094 0.005 0.000 1.042 80 V CA -0.877 61.427 62.300 0.006 0.000 0.877 80 V CB 2.098 33.974 31.823 0.089 0.000 0.996 80 V HN -0.127 nan 8.190 nan 0.000 0.425 81 V N 3.326 123.234 119.914 -0.009 0.000 2.333 81 V HA 0.340 4.461 4.120 0.000 0.000 0.274 81 V C -0.364 175.711 176.094 -0.032 0.000 1.028 81 V CA -0.278 62.007 62.300 -0.025 0.000 0.851 81 V CB 1.410 33.211 31.823 -0.037 0.000 1.000 81 V HN 0.921 nan 8.190 nan 0.000 0.456 82 D N 5.190 125.572 120.400 -0.030 0.000 2.373 82 D HA 0.360 5.000 4.640 0.000 0.000 0.227 82 D C -0.751 175.523 176.300 -0.043 0.000 1.091 82 D CA -0.380 53.587 54.000 -0.054 0.000 0.840 82 D CB 1.125 41.873 40.800 -0.087 0.000 1.060 82 D HN 0.142 nan 8.370 nan 0.000 0.502 83 L N 4.871 126.005 121.223 -0.149 0.000 2.264 83 L HA 0.358 4.698 4.340 0.000 0.000 0.289 83 L C -0.189 176.540 176.870 -0.234 0.000 1.044 83 L CA -0.249 54.504 54.840 -0.145 0.000 0.807 83 L CB 0.414 42.365 42.059 -0.180 0.000 1.192 83 L HN 0.475 nan 8.230 nan 0.000 0.425 84 F N 3.643 123.559 119.950 -0.058 0.000 2.818 84 F HA 0.303 4.831 4.527 0.000 0.000 0.369 84 F C 0.217 176.015 175.800 -0.002 0.000 1.327 84 F CA -0.573 57.416 58.000 -0.019 0.000 1.211 84 F CB 0.770 39.745 39.000 -0.041 0.000 1.036 84 F HN 0.245 nan 8.300 nan 0.000 0.510 85 V N -3.113 116.874 119.914 0.122 0.000 3.074 85 V HA 0.563 4.683 4.120 0.000 0.000 0.314 85 V C -0.097 176.073 176.094 0.127 0.000 1.117 85 V CA -1.609 60.761 62.300 0.117 0.000 1.014 85 V CB 1.732 33.608 31.823 0.089 0.000 1.057 85 V HN 0.042 nan 8.190 nan 0.000 0.438 86 K N 1.966 122.439 120.400 0.123 0.000 2.380 86 K HA 0.238 4.558 4.320 0.000 0.000 0.267 86 K C -1.772 174.900 176.600 0.119 0.000 0.990 86 K CA -0.846 55.508 56.287 0.112 0.000 0.946 86 K CB 0.706 33.261 32.500 0.092 0.000 0.937 86 K HN 0.503 nan 8.250 nan 0.000 0.491 87 P HA -0.244 nan 4.420 nan 0.000 0.217 87 P C 0.344 177.689 177.300 0.076 0.000 1.158 87 P CA 1.713 64.863 63.100 0.084 0.000 0.887 87 P CB 0.206 31.922 31.700 0.026 0.000 0.792 88 K N -0.994 119.442 120.400 0.060 0.000 2.211 88 K HA -0.034 4.286 4.320 0.000 0.000 0.203 88 K C 2.019 178.664 176.600 0.076 0.000 1.050 88 K CA 0.836 57.153 56.287 0.049 0.000 0.945 88 K CB -0.538 31.982 32.500 0.034 0.000 0.732 88 K HN 0.172 nan 8.250 nan 0.000 0.451 89 L N 1.020 122.312 121.223 0.114 0.000 2.275 89 L HA -0.134 4.206 4.340 0.000 0.000 0.215 89 L C 2.506 179.521 176.870 0.243 0.000 1.119 89 L CA 1.228 56.170 54.840 0.170 0.000 0.790 89 L CB -0.709 41.482 42.059 0.220 0.000 0.919 89 L HN 0.380 nan 8.230 nan 0.000 0.443 90 T N -3.268 111.417 114.554 0.219 0.000 2.962 90 T HA -0.242 4.108 4.350 0.000 0.000 0.270 90 T C 1.731 176.544 174.700 0.187 0.000 1.088 90 T CA 0.953 63.201 62.100 0.248 0.000 1.127 90 T CB -0.161 68.894 68.868 0.311 0.000 0.883 90 T HN 0.130 nan 8.240 nan 0.000 0.493 91 M N 1.672 121.342 119.600 0.117 0.000 2.080 91 M HA -0.036 4.444 4.480 0.000 0.000 0.260 91 M C 2.096 178.407 176.300 0.018 0.000 1.068 91 M CA 1.631 56.968 55.300 0.063 0.000 1.109 91 M CB -0.643 31.973 32.600 0.026 0.000 1.342 91 M HN 0.075 nan 8.290 nan 0.000 0.405 92 E N -0.894 119.283 120.200 -0.039 0.000 2.110 92 E HA -0.180 4.170 4.350 0.000 0.000 0.193 92 E C 2.057 178.537 176.600 -0.202 0.000 0.988 92 E CA 1.451 57.755 56.400 -0.160 0.000 0.804 92 E CB -0.540 28.992 29.700 -0.282 0.000 0.745 92 E HN 0.652 nan 8.360 nan 0.000 0.458 93 Y N 0.163 120.467 120.300 0.007 0.000 2.314 93 Y HA -0.117 4.433 4.550 0.000 0.000 0.293 93 Y C 2.425 178.309 175.900 -0.027 0.000 1.129 93 Y CA 0.431 58.527 58.100 -0.007 0.000 1.201 93 Y CB -0.377 38.079 38.460 -0.006 0.000 0.999 93 Y HN -0.149 nan 8.280 nan 0.000 0.541 94 V N 0.002 119.978 119.914 0.104 0.000 2.358 94 V HA -0.269 3.851 4.120 0.000 0.000 0.246 94 V C 1.996 178.105 176.094 0.024 0.000 1.047 94 V CA 1.969 64.297 62.300 0.046 0.000 1.035 94 V CB -0.434 31.428 31.823 0.064 0.000 0.658 94 V HN 0.407 nan 8.190 nan 0.000 0.452 95 E N -0.343 119.862 120.200 0.007 0.000 2.085 95 E HA -0.285 4.065 4.350 0.000 0.000 0.194 95 E C 2.329 178.919 176.600 -0.017 0.000 0.994 95 E CA 1.463 57.855 56.400 -0.012 0.000 0.801 95 E CB -0.155 29.526 29.700 -0.031 0.000 0.743 95 E HN 0.681 nan 8.360 nan 0.000 0.453 96 Q N 0.209 119.996 119.800 -0.021 0.000 2.084 96 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 96 Q C 2.289 178.292 176.000 0.004 0.000 0.978 96 Q CA 1.266 57.064 55.803 -0.009 0.000 0.844 96 Q CB -0.201 28.544 28.738 0.012 0.000 0.898 96 Q HN 0.236 nan 8.270 nan 0.000 0.426 97 A N 1.128 123.960 122.820 0.019 0.000 1.883 97 A HA -0.214 4.106 4.320 0.000 0.000 0.217 97 A C 2.073 179.646 177.584 -0.017 0.000 1.186 97 A CA 1.414 53.450 52.037 -0.002 0.000 0.624 97 A CB -0.754 18.243 19.000 -0.006 0.000 0.822 97 A HN 0.316 nan 8.150 nan 0.000 0.444 98 I N -0.562 120.001 120.570 -0.011 0.000 2.163 98 I HA -0.294 3.877 4.170 0.000 0.000 0.243 98 I C 2.468 178.574 176.117 -0.017 0.000 1.085 98 I CA 1.793 63.085 61.300 -0.013 0.000 1.347 98 I CB -0.299 37.698 38.000 -0.005 0.000 1.044 98 I HN 0.273 nan 8.210 nan 0.000 0.408 99 K N 0.504 120.893 120.400 -0.018 0.000 2.147 99 K HA -0.217 4.103 4.320 0.000 0.000 0.205 99 K C 2.086 178.670 176.600 -0.027 0.000 1.049 99 K CA 1.092 57.367 56.287 -0.021 0.000 0.936 99 K CB -0.098 32.389 32.500 -0.022 0.000 0.722 99 K HN 0.013 nan 8.250 nan 0.000 0.446 100 K N 0.134 120.514 120.400 -0.033 0.000 2.296 100 K HA -0.043 4.277 4.320 0.000 0.000 0.200 100 K C 0.712 177.284 176.600 -0.048 0.000 1.048 100 K CA 1.082 57.341 56.287 -0.047 0.000 0.966 100 K CB 0.099 32.565 32.500 -0.056 0.000 0.754 100 K HN 0.250 nan 8.250 nan 0.000 0.466 101 G N -0.562 108.214 108.800 -0.040 0.000 2.149 101 G HA2 -0.231 3.729 3.960 0.000 0.000 0.235 101 G HA3 -0.231 3.729 3.960 0.000 0.000 0.235 101 G C 0.177 175.042 174.900 -0.059 0.000 1.018 101 G CA 0.187 45.263 45.100 -0.040 0.000 0.728 101 G HN 0.602 nan 8.290 nan 0.000 0.508 102 A N -0.696 122.083 122.820 -0.068 0.000 2.406 102 A HA 0.671 4.991 4.320 0.000 0.000 0.243 102 A C 1.402 178.910 177.584 -0.128 0.000 1.082 102 A CA 0.850 52.827 52.037 -0.100 0.000 0.786 102 A CB 0.435 19.386 19.000 -0.082 0.000 1.029 102 A HN 0.200 nan 8.150 nan 0.000 0.495 103 K N -0.332 119.929 120.400 -0.232 0.000 2.335 103 K HA 0.263 4.583 4.320 0.000 0.000 0.195 103 K C -0.397 176.080 176.600 -0.206 0.000 1.058 103 K CA 0.661 56.777 56.287 -0.285 0.000 0.988 103 K CB 0.489 32.594 32.500 -0.657 0.000 0.880 103 K HN 0.422 nan 8.250 nan 0.000 0.513 104 V N 1.602 121.410 119.914 -0.176 0.000 2.686 104 V HA 0.314 4.434 4.120 0.000 0.000 0.306 104 V C -0.723 175.364 176.094 -0.013 0.000 1.065 104 V CA -1.017 61.254 62.300 -0.049 0.000 0.894 104 V CB 2.582 34.425 31.823 0.032 0.000 1.004 104 V HN -0.275 nan 8.190 nan 0.000 0.424 105 V N 3.926 123.835 119.914 -0.009 0.000 2.398 105 V HA 0.451 4.571 4.120 0.000 0.000 0.286 105 V C -0.867 175.193 176.094 -0.057 0.000 1.026 105 V CA -0.476 61.772 62.300 -0.087 0.000 0.868 105 V CB 1.892 33.611 31.823 -0.173 0.000 0.982 105 V HN 0.891 nan 8.190 nan 0.000 0.443 106 W N 6.815 127.956 121.300 -0.265 0.000 2.336 106 W HA 0.523 5.183 4.660 0.000 0.000 0.315 106 W C -1.456 174.896 176.519 -0.279 0.000 1.016 106 W CA -1.697 55.542 57.345 -0.177 0.000 1.318 106 W CB 1.406 30.796 29.460 -0.116 0.000 1.247 106 W HN 0.449 nan 8.180 nan 0.000 0.414 107 F N 5.488 125.492 119.950 0.089 0.000 2.434 107 F HA 0.130 4.657 4.527 0.000 0.000 0.358 107 F C 1.375 177.216 175.800 0.070 0.000 1.136 107 F CA 0.189 58.240 58.000 0.085 0.000 1.157 107 F CB 0.507 39.587 39.000 0.133 0.000 1.167 107 F HN 0.094 nan 8.300 nan 0.000 0.539 108 Q N 1.877 121.732 119.800 0.091 0.000 2.526 108 Q HA 0.074 4.414 4.340 0.000 0.000 0.207 108 Q C -0.488 175.509 176.000 -0.005 0.000 1.078 108 Q CA -0.324 55.382 55.803 -0.162 0.000 1.041 108 Q CB 0.408 28.689 28.738 -0.762 0.000 1.228 108 Q HN 0.404 nan 8.270 nan 0.000 0.603 109 Y N 1.217 121.524 120.300 0.011 0.000 2.610 109 Y HA -0.072 4.478 4.550 0.000 0.000 0.332 109 Y C 1.043 176.974 175.900 0.051 0.000 1.201 109 Y CA -0.029 58.094 58.100 0.038 0.000 1.465 109 Y CB 0.009 38.491 38.460 0.036 0.000 1.283 109 Y HN 0.625 nan 8.280 nan 0.000 0.563 110 N N -0.985 117.854 118.700 0.232 0.000 2.925 110 N HA -0.197 4.543 4.740 0.000 0.000 0.244 110 N C 0.723 176.327 175.510 0.157 0.000 1.000 110 N CA 1.438 54.586 53.050 0.163 0.000 0.895 110 N CB -1.577 36.997 38.487 0.146 0.000 1.119 110 N HN 0.837 nan 8.380 nan 0.000 0.569 111 T N -4.755 109.917 114.554 0.196 0.000 3.010 111 T HA 0.089 4.439 4.350 0.000 0.000 0.257 111 T C 0.485 175.359 174.700 0.290 0.000 1.020 111 T CA -0.338 61.901 62.100 0.232 0.000 0.938 111 T CB 0.136 69.144 68.868 0.233 0.000 1.049 111 T HN 0.298 nan 8.240 nan 0.000 0.522 112 Y N 3.277 123.596 120.300 0.033 0.000 2.717 112 Y HA 0.315 4.865 4.550 0.000 0.000 0.330 112 Y C 0.061 175.795 175.900 -0.276 0.000 1.217 112 Y CA -0.059 57.840 58.100 -0.335 0.000 1.506 112 Y CB 0.320 38.585 38.460 -0.324 0.000 1.268 112 Y HN 0.229 nan 8.280 nan 0.000 0.561 113 N N 5.891 123.873 118.700 -1.198 0.000 2.461 113 N HA 0.218 4.958 4.740 0.000 0.000 0.284 113 N C 0.055 174.953 175.510 -1.020 0.000 1.049 113 N CA -0.590 51.996 53.050 -0.775 0.000 0.889 113 N CB 1.154 39.504 38.487 -0.228 0.000 1.365 113 N HN 0.843 nan 8.380 nan 0.000 0.499 114 R N 1.376 121.398 120.500 -0.797 0.000 2.081 114 R HA -0.062 4.278 4.340 0.000 0.000 0.235 114 R C 0.958 177.118 176.300 -0.233 0.000 1.131 114 R CA 1.103 56.921 56.100 -0.470 0.000 0.960 114 R CB 0.209 30.395 30.300 -0.189 0.000 0.856 114 R HN 0.592 nan 8.270 nan 0.000 0.436 115 E N 0.659 120.758 120.200 -0.168 0.000 2.072 115 E HA -0.114 4.236 4.350 0.000 0.000 0.191 115 E C 2.050 178.629 176.600 -0.035 0.000 0.985 115 E CA 1.269 57.624 56.400 -0.075 0.000 0.801 115 E CB -0.206 29.462 29.700 -0.052 0.000 0.750 115 E HN 0.328 nan 8.360 nan 0.000 0.452 116 A N 0.915 123.720 122.820 -0.025 0.000 1.877 116 A HA -0.196 4.124 4.320 0.000 0.000 0.216 116 A C 2.445 180.127 177.584 0.163 0.000 1.186 116 A CA 2.098 54.194 52.037 0.099 0.000 0.620 116 A CB -0.749 18.382 19.000 0.219 0.000 0.822 116 A HN 0.260 nan 8.150 nan 0.000 0.443 117 S N -0.693 115.067 115.700 0.100 0.000 2.382 117 S HA -0.209 4.261 4.470 0.000 0.000 0.228 117 S C 2.137 176.796 174.600 0.098 0.000 1.027 117 S CA 2.090 60.385 58.200 0.159 0.000 0.991 117 S CB -0.307 62.913 63.200 0.033 0.000 0.823 117 S HN 0.503 nan 8.310 nan 0.000 0.469 118 K N 1.576 121.996 120.400 0.034 0.000 2.020 118 K HA -0.051 4.269 4.320 0.000 0.000 0.212 118 K C 2.103 178.726 176.600 0.038 0.000 1.050 118 K CA 1.748 58.053 56.287 0.029 0.000 0.929 118 K CB -0.425 32.078 32.500 0.005 0.000 0.714 118 K HN 0.285 nan 8.250 nan 0.000 0.443 119 K N -0.341 120.082 120.400 0.038 0.000 2.063 119 K HA -0.145 4.175 4.320 0.000 0.000 0.208 119 K C 2.109 178.736 176.600 0.044 0.000 1.048 119 K CA 1.412 57.721 56.287 0.035 0.000 0.928 119 K CB -0.321 32.199 32.500 0.032 0.000 0.713 119 K HN 0.285 nan 8.250 nan 0.000 0.442 120 A N 1.714 124.575 122.820 0.069 0.000 1.902 120 A HA -0.238 4.082 4.320 0.000 0.000 0.217 120 A C 1.917 179.533 177.584 0.053 0.000 1.181 120 A CA 2.107 54.183 52.037 0.065 0.000 0.623 120 A CB -0.576 18.485 19.000 0.102 0.000 0.818 120 A HN 0.333 nan 8.150 nan 0.000 0.443 121 D N -0.351 120.086 120.400 0.062 0.000 2.097 121 D HA -0.147 4.493 4.640 0.000 0.000 0.195 121 D C 1.878 178.198 176.300 0.033 0.000 0.989 121 D CA 1.600 55.630 54.000 0.048 0.000 0.827 121 D CB -0.302 40.528 40.800 0.050 0.000 0.966 121 D HN 0.597 nan 8.370 nan 0.000 0.456 122 E N -0.475 119.743 120.200 0.029 0.000 2.265 122 E HA -0.085 4.265 4.350 0.000 0.000 0.196 122 E C 1.603 178.213 176.600 0.017 0.000 0.996 122 E CA 0.842 57.254 56.400 0.020 0.000 0.832 122 E CB -0.047 29.663 29.700 0.017 0.000 0.756 122 E HN 0.327 nan 8.360 nan 0.000 0.491 123 A N -0.004 122.827 122.820 0.019 0.000 2.275 123 A HA 0.317 4.637 4.320 0.000 0.000 0.212 123 A C 1.624 179.216 177.584 0.013 0.000 1.201 123 A CA 0.694 52.739 52.037 0.013 0.000 0.843 123 A CB 0.078 19.084 19.000 0.010 0.000 0.873 123 A HN 0.294 nan 8.150 nan 0.000 0.492 124 G N -1.437 107.374 108.800 0.018 0.000 2.141 124 G HA2 -0.172 3.788 3.960 0.000 0.000 0.242 124 G HA3 -0.172 3.788 3.960 0.000 0.000 0.242 124 G C -0.104 174.808 174.900 0.019 0.000 0.982 124 G CA 0.209 45.320 45.100 0.019 0.000 0.662 124 G HN 0.335 nan 8.290 nan 0.000 0.527 125 L N 0.656 121.889 121.223 0.017 0.000 2.436 125 L HA 0.547 4.887 4.340 0.000 0.000 0.265 125 L C 1.304 178.190 176.870 0.028 0.000 1.168 125 L CA -0.460 54.386 54.840 0.010 0.000 0.815 125 L CB 0.722 42.781 42.059 0.000 0.000 1.109 125 L HN 0.176 nan 8.230 nan 0.000 0.462 126 I N 3.044 123.630 120.570 0.027 0.000 2.496 126 I HA 0.129 4.299 4.170 0.000 0.000 0.285 126 I C -0.178 175.965 176.117 0.043 0.000 1.080 126 I CA 0.220 61.546 61.300 0.042 0.000 1.404 126 I CB 0.393 38.434 38.000 0.067 0.000 1.403 126 I HN 0.362 nan 8.210 nan 0.000 0.539 127 I N 6.826 127.426 120.570 0.050 0.000 2.339 127 I HA 0.281 4.451 4.170 0.000 0.000 0.290 127 I C -0.454 175.655 176.117 -0.013 0.000 0.994 127 I CA -0.570 60.781 61.300 0.084 0.000 1.191 127 I CB 1.548 39.655 38.000 0.178 0.000 1.343 127 I HN 0.188 nan 8.210 nan 0.000 0.458 128 V N 5.833 125.682 119.914 -0.109 0.000 2.398 128 V HA 0.783 4.903 4.120 0.000 0.000 0.286 128 V C 0.136 176.064 176.094 -0.276 0.000 1.026 128 V CA -0.467 61.584 62.300 -0.416 0.000 0.868 128 V CB 1.384 32.548 31.823 -1.098 0.000 0.982 128 V HN 0.818 nan 8.190 nan 0.000 0.443 129 A N 3.615 126.293 122.820 -0.238 0.000 2.393 129 A HA 0.663 4.983 4.320 0.000 0.000 0.306 129 A C 0.442 177.938 177.584 -0.147 0.000 1.050 129 A CA -0.549 51.426 52.037 -0.105 0.000 0.724 129 A CB 0.732 19.600 19.000 -0.220 0.000 1.248 129 A HN 1.010 nan 8.150 nan 0.000 0.424 130 N N 0.402 119.092 118.700 -0.016 0.000 2.725 130 N HA -0.152 4.588 4.740 0.000 0.000 0.251 130 N C -0.339 175.282 175.510 0.186 0.000 1.031 130 N CA 0.969 54.079 53.050 0.100 0.000 0.720 130 N CB -0.470 38.007 38.487 -0.016 0.000 0.930 130 N HN 0.790 nan 8.380 nan 0.000 0.543 131 R N -0.318 120.247 120.500 0.109 0.000 2.867 131 R HA 0.545 4.885 4.340 0.000 0.000 0.268 131 R C -0.798 175.628 176.300 0.210 0.000 1.014 131 R CA -0.660 55.553 56.100 0.190 0.000 0.946 131 R CB 1.864 32.180 30.300 0.027 0.000 1.208 131 R HN 0.214 nan 8.270 nan 0.000 0.477 132 C N 2.221 121.588 119.300 0.112 0.000 2.351 132 C HA 0.364 4.824 4.460 0.000 0.000 0.326 132 C C 1.795 176.804 174.990 0.032 0.000 1.272 132 C CA -0.564 58.403 59.018 -0.085 0.000 1.650 132 C CB 0.297 27.847 27.740 -0.317 0.000 2.257 132 C HN 0.936 nan 8.230 nan 0.000 0.505 133 M N 4.098 123.429 119.600 -0.448 0.000 2.108 133 M HA -0.168 4.312 4.480 0.000 0.000 0.261 133 M C 2.135 178.245 176.300 -0.316 0.000 1.066 133 M CA 2.059 56.927 55.300 -0.720 0.000 1.107 133 M CB -0.329 31.631 32.600 -1.067 0.000 1.356 133 M HN 0.918 nan 8.290 nan 0.000 0.406 134 M N -0.080 119.329 119.600 -0.318 0.000 2.086 134 M HA -0.201 4.279 4.480 0.000 0.000 0.261 134 M C 2.207 178.299 176.300 -0.347 0.000 1.067 134 M CA 1.726 56.724 55.300 -0.504 0.000 1.116 134 M CB -0.158 32.057 32.600 -0.641 0.000 1.348 134 M HN 0.061 nan 8.290 nan 0.000 0.407 135 R N 0.368 120.767 120.500 -0.168 0.000 2.075 135 R HA -0.086 4.254 4.340 0.000 0.000 0.232 135 R C 2.009 178.333 176.300 0.039 0.000 1.126 135 R CA 1.273 57.346 56.100 -0.044 0.000 0.963 135 R CB -0.834 29.496 30.300 0.051 0.000 0.858 135 R HN 0.516 nan 8.270 nan 0.000 0.435 136 E N -0.143 120.123 120.200 0.110 0.000 2.072 136 E HA -0.177 4.173 4.350 0.000 0.000 0.191 136 E C 1.937 178.625 176.600 0.147 0.000 0.985 136 E CA 0.823 57.328 56.400 0.175 0.000 0.801 136 E CB -0.423 29.488 29.700 0.351 0.000 0.750 136 E HN 0.460 nan 8.360 nan 0.000 0.452 137 H N 1.299 120.396 119.070 0.046 0.000 2.321 137 H HA -0.073 4.483 4.556 0.000 0.000 0.300 137 H C 1.762 177.125 175.328 0.058 0.000 1.087 137 H CA 1.656 57.752 56.048 0.080 0.000 1.319 137 H CB 0.378 30.229 29.762 0.149 0.000 1.379 137 H HN 0.219 nan 8.280 nan 0.000 0.501 138 E N 0.238 120.523 120.200 0.142 0.000 2.058 138 E HA -0.202 4.149 4.350 0.000 0.000 0.194 138 E C 2.561 179.176 176.600 0.025 0.000 0.997 138 E CA 0.874 57.330 56.400 0.092 0.000 0.801 138 E CB -0.076 29.640 29.700 0.027 0.000 0.746 138 E HN 0.356 nan 8.360 nan 0.000 0.450 139 R N 0.494 121.009 120.500 0.025 0.000 2.096 139 R HA -0.109 4.231 4.340 0.000 0.000 0.235 139 R C 2.028 178.330 176.300 0.004 0.000 1.127 139 R CA 1.119 57.232 56.100 0.022 0.000 0.968 139 R CB 0.061 30.385 30.300 0.040 0.000 0.861 139 R HN 0.159 nan 8.270 nan 0.000 0.440 140 L N -0.728 120.487 121.223 -0.013 0.000 2.470 140 L HA 0.140 4.481 4.340 0.000 0.000 0.219 140 L C 1.492 178.317 176.870 -0.076 0.000 1.071 140 L CA 0.221 55.046 54.840 -0.024 0.000 0.850 140 L CB 0.383 42.448 42.059 0.010 0.000 1.040 140 L HN 0.152 nan 8.230 nan 0.000 0.475 141 L N -1.172 119.945 121.223 -0.177 0.000 3.086 141 L HA 0.348 4.688 4.340 0.000 0.000 0.274 141 L C 1.213 177.957 176.870 -0.210 0.000 1.184 141 L CA -0.313 54.376 54.840 -0.252 0.000 1.002 141 L CB 0.496 42.270 42.059 -0.475 0.000 1.383 141 L HN 0.111 nan 8.230 nan 0.000 0.582 142 G N 0.000 108.721 108.800 -0.132 0.000 5.446 142 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 142 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 142 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 142 G HN 0.000 nan 8.290 nan 0.000 0.925