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 1viy_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLRYIVALTG GIGSGKSTVA NAFADLGINV IDADIIARQV VEPGAPALHA DATA SEQUENCE IADHFGANMI AADGTLQRRA LRERIFANPE EKNWLNALLH PLIQQETQHQ DATA SEQUENCE IQQATSPYVL WVVPLLVENS LYKKANRVLV VDVSPETQLK RTMQRDDVTR DATA SEQUENCE EHVEQILAAQ ATREARLAVA DDVIDNNGAP DAIASDVARL HAHYLQLASQ DATA SEQUENCE FVSQEKPE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.624 174.600 0.040 0.000 1.055 0 S CA 0.000 58.211 58.200 0.018 0.000 1.107 0 S CB 0.000 63.216 63.200 0.026 0.000 0.593 1 L N 2.752 124.010 121.223 0.059 0.000 2.292 1 L HA 0.719 5.059 4.340 -0.000 0.000 0.284 1 L C -0.009 177.028 176.870 0.277 0.000 1.065 1 L CA 0.066 54.989 54.840 0.138 0.000 0.806 1 L CB 1.018 43.153 42.059 0.126 0.000 1.175 1 L HN 0.673 nan 8.230 nan 0.000 0.431 2 R N 2.785 123.423 120.500 0.229 0.000 2.474 2 R HA 0.328 4.668 4.340 -0.000 0.000 0.295 2 R C -1.481 174.905 176.300 0.144 0.000 0.980 2 R CA -0.464 55.767 56.100 0.219 0.000 0.934 2 R CB 0.899 31.245 30.300 0.075 0.000 1.101 2 R HN 0.555 nan 8.270 nan 0.000 0.469 3 Y N 3.900 124.106 120.300 -0.156 0.000 2.377 3 Y HA 0.332 4.882 4.550 -0.001 0.000 0.330 3 Y C -0.443 175.307 175.900 -0.249 0.000 1.108 3 Y CA 0.020 57.778 58.100 -0.570 0.000 1.308 3 Y CB 0.518 38.528 38.460 -0.751 0.000 1.216 3 Y HN 0.464 nan 8.280 nan 0.000 0.518 4 I N 6.970 127.143 120.570 -0.661 0.000 2.355 4 I HA 0.268 4.437 4.170 -0.000 0.000 0.288 4 I C -1.092 174.740 176.117 -0.476 0.000 0.999 4 I CA -0.871 60.208 61.300 -0.368 0.000 1.163 4 I CB 1.353 39.209 38.000 -0.240 0.000 1.316 4 I HN 0.253 nan 8.210 nan 0.000 0.454 5 V N 6.081 125.824 119.914 -0.284 0.000 2.370 5 V HA 0.562 4.681 4.120 -0.000 0.000 0.279 5 V C 0.484 176.483 176.094 -0.158 0.000 1.029 5 V CA -0.516 61.560 62.300 -0.373 0.000 0.870 5 V CB 1.363 32.795 31.823 -0.652 0.000 0.984 5 V HN 0.808 nan 8.190 nan 0.000 0.451 6 A N 5.488 128.235 122.820 -0.122 0.000 2.301 6 A HA 0.823 5.143 4.320 -0.000 0.000 0.312 6 A C -0.844 176.659 177.584 -0.135 0.000 1.182 6 A CA -0.422 51.566 52.037 -0.082 0.000 0.826 6 A CB 0.960 19.897 19.000 -0.106 0.000 1.134 6 A HN 0.817 nan 8.150 nan 0.000 0.501 7 L N 2.138 123.274 121.223 -0.145 0.000 2.341 7 L HA 0.806 5.146 4.340 -0.000 0.000 0.278 7 L C 0.019 176.813 176.870 -0.126 0.000 1.005 7 L CA 0.375 55.152 54.840 -0.106 0.000 0.818 7 L CB 2.060 44.077 42.059 -0.070 0.000 1.259 7 L HN 0.788 nan 8.230 nan 0.000 0.418 8 T N 2.621 117.124 114.554 -0.085 0.000 2.812 8 T HA 0.950 5.300 4.350 -0.000 0.000 0.294 8 T C -0.856 173.820 174.700 -0.040 0.000 1.159 8 T CA -0.156 61.894 62.100 -0.083 0.000 1.008 8 T CB 1.590 70.397 68.868 -0.100 0.000 1.289 8 T HN 1.102 nan 8.240 nan 0.000 0.514 9 G N -0.416 108.362 108.800 -0.036 0.000 2.377 9 G HA2 0.513 4.473 3.960 -0.000 0.000 0.297 9 G HA3 0.513 4.473 3.960 -0.000 0.000 0.297 9 G C -0.310 174.578 174.900 -0.020 0.000 1.547 9 G CA -0.039 45.050 45.100 -0.018 0.000 0.833 9 G HN 0.927 nan 8.290 nan 0.000 0.583 10 G N -0.926 107.866 108.800 -0.013 0.000 2.588 10 G HA2 0.536 4.496 3.960 -0.000 0.000 0.281 10 G HA3 0.536 4.496 3.960 -0.000 0.000 0.281 10 G C 0.429 175.324 174.900 -0.008 0.000 1.236 10 G CA -0.508 44.584 45.100 -0.013 0.000 0.969 10 G HN 1.143 nan 8.290 nan 0.000 0.504 11 I N -0.142 120.423 120.570 -0.008 0.000 2.710 11 I HA 0.301 4.471 4.170 -0.000 0.000 0.286 11 I C 1.479 177.598 176.117 0.004 0.000 1.181 11 I CA 1.606 62.905 61.300 -0.002 0.000 1.430 11 I CB 0.516 38.514 38.000 -0.003 0.000 1.367 11 I HN 1.052 nan 8.210 nan 0.000 0.577 12 G N 3.961 112.766 108.800 0.009 0.000 2.168 12 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.263 12 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.263 12 G C 0.830 175.737 174.900 0.012 0.000 0.977 12 G CA 0.757 45.865 45.100 0.012 0.000 0.659 12 G HN 0.954 nan 8.290 nan 0.000 0.533 13 S N -0.687 115.019 115.700 0.011 0.000 2.527 13 S HA 0.409 4.879 4.470 -0.000 0.000 0.222 13 S C 1.975 176.587 174.600 0.020 0.000 0.985 13 S CA 1.147 59.355 58.200 0.013 0.000 0.921 13 S CB 0.251 63.458 63.200 0.011 0.000 0.772 13 S HN 2.333 nan 8.310 nan 0.000 0.529 14 G N 1.660 110.473 108.800 0.021 0.000 2.255 14 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.239 14 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.239 14 G C 0.494 175.416 174.900 0.037 0.000 1.083 14 G CA 0.241 45.357 45.100 0.027 0.000 0.826 14 G HN 0.450 nan 8.290 nan 0.000 0.493 15 K N -0.011 120.407 120.400 0.031 0.000 2.032 15 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 15 K C 2.683 179.313 176.600 0.051 0.000 1.048 15 K CA 1.779 58.087 56.287 0.035 0.000 0.927 15 K CB -0.220 32.287 32.500 0.013 0.000 0.712 15 K HN 0.365 nan 8.250 nan 0.000 0.441 16 S N 0.292 116.017 115.700 0.040 0.000 2.382 16 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 16 S C 1.955 176.589 174.600 0.055 0.000 1.027 16 S CA 1.616 59.844 58.200 0.046 0.000 0.991 16 S CB -0.312 62.908 63.200 0.033 0.000 0.823 16 S HN 0.361 nan 8.310 nan 0.000 0.469 17 T N 1.860 116.443 114.554 0.048 0.000 2.684 17 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 17 T C 1.887 176.627 174.700 0.067 0.000 1.036 17 T CA 1.401 63.528 62.100 0.045 0.000 1.148 17 T CB -0.401 68.487 68.868 0.034 0.000 0.863 17 T HN 0.195 nan 8.240 nan 0.000 0.436 18 V N 1.291 121.266 119.914 0.102 0.000 2.379 18 V HA -0.064 4.056 4.120 -0.000 0.000 0.245 18 V C 2.817 179.082 176.094 0.285 0.000 1.044 18 V CA 1.499 63.904 62.300 0.174 0.000 1.036 18 V CB -1.048 30.902 31.823 0.212 0.000 0.664 18 V HN 0.517 nan 8.190 nan 0.000 0.453 19 A N 0.317 123.269 122.820 0.221 0.000 1.930 19 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 19 A C 2.032 179.734 177.584 0.196 0.000 1.175 19 A CA 1.889 54.065 52.037 0.231 0.000 0.627 19 A CB -0.646 18.428 19.000 0.123 0.000 0.815 19 A HN 0.567 nan 8.150 nan 0.000 0.443 20 N N 0.588 119.358 118.700 0.117 0.000 2.166 20 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 20 N C 1.827 177.362 175.510 0.043 0.000 1.019 20 N CA 1.482 54.574 53.050 0.070 0.000 0.856 20 N CB -0.549 37.963 38.487 0.041 0.000 0.993 20 N HN 0.478 nan 8.380 nan 0.000 0.426 21 A N 0.164 123.000 122.820 0.025 0.000 1.902 21 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 21 A C 1.994 179.474 177.584 -0.173 0.000 1.181 21 A CA 1.038 53.016 52.037 -0.099 0.000 0.623 21 A CB -0.856 18.041 19.000 -0.171 0.000 0.818 21 A HN 0.202 nan 8.150 nan 0.000 0.443 22 F N 0.091 120.039 119.950 -0.004 0.000 2.146 22 F HA -0.025 4.501 4.527 -0.002 0.000 0.298 22 F C 2.802 178.561 175.800 -0.068 0.000 1.096 22 F CA 0.927 58.912 58.000 -0.025 0.000 1.275 22 F CB -0.533 38.521 39.000 0.089 0.000 1.008 22 F HN 0.251 nan 8.300 nan 0.000 0.480 23 A N 0.007 122.911 122.820 0.140 0.000 1.917 23 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 23 A C 1.867 179.452 177.584 0.002 0.000 1.182 23 A CA 2.201 54.272 52.037 0.057 0.000 0.633 23 A CB -0.877 18.155 19.000 0.053 0.000 0.819 23 A HN 0.279 nan 8.150 nan 0.000 0.448 24 D N -0.311 120.075 120.400 -0.022 0.000 2.263 24 D HA -0.049 4.590 4.640 -0.000 0.000 0.208 24 D C 1.441 177.695 176.300 -0.077 0.000 0.971 24 D CA 0.737 54.709 54.000 -0.047 0.000 0.867 24 D CB -0.182 40.584 40.800 -0.057 0.000 0.929 24 D HN 0.492 nan 8.370 nan 0.000 0.492 25 L N -1.011 120.132 121.223 -0.133 0.000 2.592 25 L HA 0.232 4.572 4.340 -0.000 0.000 0.227 25 L C 1.388 178.201 176.870 -0.096 0.000 1.127 25 L CA 0.258 54.980 54.840 -0.197 0.000 0.884 25 L CB 0.117 41.836 42.059 -0.567 0.000 1.065 25 L HN 0.087 nan 8.230 nan 0.000 0.457 26 G N 0.187 108.958 108.800 -0.047 0.000 2.144 26 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 26 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 26 G C 0.115 174.998 174.900 -0.027 0.000 0.988 26 G CA -0.605 44.486 45.100 -0.015 0.000 0.659 26 G HN 0.100 nan 8.290 nan 0.000 0.522 27 I N 1.370 121.916 120.570 -0.040 0.000 2.395 27 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 27 I C 0.611 176.694 176.117 -0.058 0.000 1.023 27 I CA -1.080 60.156 61.300 -0.106 0.000 1.350 27 I CB 0.537 38.468 38.000 -0.116 0.000 1.409 27 I HN 0.104 nan 8.210 nan 0.000 0.507 28 N N 4.766 123.417 118.700 -0.081 0.000 2.427 28 N HA 0.126 4.866 4.740 -0.000 0.000 0.269 28 N C -0.520 174.978 175.510 -0.019 0.000 1.235 28 N CA -0.001 53.023 53.050 -0.043 0.000 0.934 28 N CB 0.613 39.068 38.487 -0.053 0.000 1.121 28 N HN 0.290 nan 8.380 nan 0.000 0.480 29 V N 4.441 124.364 119.914 0.015 0.000 2.432 29 V HA 0.299 4.419 4.120 -0.000 0.000 0.275 29 V C 0.372 176.501 176.094 0.058 0.000 1.043 29 V CA -0.460 61.867 62.300 0.047 0.000 0.925 29 V CB 0.760 32.620 31.823 0.062 0.000 0.985 29 V HN 0.530 nan 8.190 nan 0.000 0.466 30 I N 4.355 124.987 120.570 0.103 0.000 2.382 30 I HA 0.358 4.528 4.170 -0.000 0.000 0.285 30 I C -0.398 175.856 176.117 0.228 0.000 1.007 30 I CA -0.188 61.193 61.300 0.134 0.000 1.142 30 I CB 1.471 39.526 38.000 0.091 0.000 1.289 30 I HN 0.532 nan 8.210 nan 0.000 0.453 31 D N 5.620 126.111 120.400 0.151 0.000 2.392 31 D HA 0.344 4.984 4.640 -0.000 0.000 0.228 31 D C 0.819 177.191 176.300 0.120 0.000 1.074 31 D CA -0.208 53.861 54.000 0.115 0.000 0.838 31 D CB 2.137 42.978 40.800 0.068 0.000 1.067 31 D HN 0.647 nan 8.370 nan 0.000 0.511 32 A N 4.147 127.035 122.820 0.112 0.000 1.940 32 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 32 A C 1.615 179.236 177.584 0.061 0.000 1.176 32 A CA 1.398 53.500 52.037 0.110 0.000 0.631 32 A CB -0.023 18.988 19.000 0.017 0.000 0.814 32 A HN 0.536 nan 8.150 nan 0.000 0.446 33 D N -0.234 120.185 120.400 0.032 0.000 2.149 33 D HA -0.034 4.606 4.640 -0.000 0.000 0.201 33 D C 1.908 178.231 176.300 0.039 0.000 0.972 33 D CA 0.778 54.795 54.000 0.028 0.000 0.835 33 D CB -0.290 40.519 40.800 0.015 0.000 0.966 33 D HN 0.508 nan 8.370 nan 0.000 0.476 34 I N 0.852 121.448 120.570 0.043 0.000 2.163 34 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 34 I C 2.380 178.527 176.117 0.050 0.000 1.085 34 I CA 0.887 62.214 61.300 0.045 0.000 1.347 34 I CB -0.238 37.789 38.000 0.045 0.000 1.044 34 I HN -0.023 nan 8.210 nan 0.000 0.408 35 I N 0.912 121.520 120.570 0.063 0.000 2.163 35 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 35 I C 2.849 179.001 176.117 0.058 0.000 1.085 35 I CA 1.543 62.882 61.300 0.065 0.000 1.347 35 I CB -0.548 37.502 38.000 0.083 0.000 1.044 35 I HN 0.214 nan 8.210 nan 0.000 0.408 36 A N 0.775 123.630 122.820 0.059 0.000 1.902 36 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 36 A C 2.403 180.017 177.584 0.050 0.000 1.181 36 A CA 1.510 53.581 52.037 0.056 0.000 0.623 36 A CB -0.587 18.444 19.000 0.052 0.000 0.818 36 A HN 0.325 nan 8.150 nan 0.000 0.443 37 R N -0.695 119.832 120.500 0.044 0.000 2.096 37 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 37 R C 2.437 178.762 176.300 0.041 0.000 1.127 37 R CA 1.694 57.818 56.100 0.041 0.000 0.968 37 R CB -0.297 30.024 30.300 0.036 0.000 0.861 37 R HN 0.704 nan 8.270 nan 0.000 0.440 38 Q N -0.062 119.763 119.800 0.042 0.000 2.123 38 Q HA -0.075 4.265 4.340 -0.000 0.000 0.199 38 Q C 2.153 178.178 176.000 0.041 0.000 0.966 38 Q CA 1.098 56.925 55.803 0.040 0.000 0.845 38 Q CB 0.046 28.809 28.738 0.040 0.000 0.907 38 Q HN 0.119 nan 8.270 nan 0.000 0.439 39 V N 0.952 120.892 119.914 0.044 0.000 2.469 39 V HA -0.175 3.945 4.120 -0.000 0.000 0.251 39 V C 1.843 177.966 176.094 0.048 0.000 1.064 39 V CA 1.769 64.095 62.300 0.042 0.000 1.066 39 V CB -0.229 31.620 31.823 0.043 0.000 0.667 39 V HN 0.402 nan 8.190 nan 0.000 0.461 40 V N -1.136 118.809 119.914 0.052 0.000 3.214 40 V HA 0.319 4.438 4.120 -0.000 0.000 0.330 40 V C 0.759 176.887 176.094 0.056 0.000 1.403 40 V CA -0.367 61.969 62.300 0.060 0.000 1.143 40 V CB -0.512 31.350 31.823 0.065 0.000 1.098 40 V HN 0.713 nan 8.190 nan 0.000 0.463 41 E N 1.307 121.536 120.200 0.048 0.000 2.409 41 E HA 0.304 4.654 4.350 -0.000 0.000 0.257 41 E C -2.546 174.082 176.600 0.046 0.000 1.150 41 E CA -1.927 54.499 56.400 0.043 0.000 0.942 41 E CB -0.256 29.466 29.700 0.036 0.000 0.979 41 E HN 0.252 nan 8.360 nan 0.000 0.447 42 P HA 0.005 nan 4.420 nan 0.000 0.264 42 P C 0.519 177.841 177.300 0.037 0.000 1.183 42 P CA 1.422 64.547 63.100 0.042 0.000 0.763 42 P CB 0.437 32.157 31.700 0.034 0.000 0.807 43 G N 1.536 110.360 108.800 0.040 0.000 2.168 43 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.263 43 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.263 43 G C 0.429 175.347 174.900 0.029 0.000 0.977 43 G CA 0.089 45.204 45.100 0.026 0.000 0.659 43 G HN 0.863 nan 8.290 nan 0.000 0.533 44 A N 0.211 123.060 122.820 0.048 0.000 2.354 44 A HA 0.739 5.059 4.320 -0.000 0.000 0.269 44 A C -0.169 177.459 177.584 0.073 0.000 1.109 44 A CA -0.500 51.568 52.037 0.050 0.000 0.800 44 A CB 0.820 19.852 19.000 0.053 0.000 1.045 44 A HN 0.079 nan 8.150 nan 0.000 0.489 45 P HA -0.181 nan 4.420 nan 0.000 0.215 45 P C 1.639 179.019 177.300 0.133 0.000 1.157 45 P CA 2.329 65.482 63.100 0.088 0.000 0.868 45 P CB 0.127 31.858 31.700 0.051 0.000 0.788 46 A N -0.783 122.092 122.820 0.093 0.000 1.972 46 A HA -0.175 4.144 4.320 -0.000 0.000 0.219 46 A C 2.128 179.798 177.584 0.142 0.000 1.169 46 A CA 1.383 53.476 52.037 0.095 0.000 0.635 46 A CB -1.618 17.413 19.000 0.053 0.000 0.810 46 A HN 0.161 nan 8.150 nan 0.000 0.446 47 L N -1.075 120.231 121.223 0.138 0.000 2.093 47 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 47 L C 2.243 179.227 176.870 0.190 0.000 1.085 47 L CA 2.576 57.506 54.840 0.150 0.000 0.755 47 L CB -0.778 41.352 42.059 0.118 0.000 0.904 47 L HN 0.599 nan 8.230 nan 0.000 0.435 48 H N -0.369 118.757 119.070 0.094 0.000 2.321 48 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 48 H C 2.113 177.518 175.328 0.128 0.000 1.087 48 H CA 1.783 57.887 56.048 0.093 0.000 1.319 48 H CB -0.172 29.632 29.762 0.069 0.000 1.379 48 H HN 0.405 nan 8.280 nan 0.000 0.501 49 A N 0.667 123.582 122.820 0.158 0.000 1.908 49 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 49 A C 2.632 180.384 177.584 0.280 0.000 1.181 49 A CA 1.662 53.810 52.037 0.185 0.000 0.627 49 A CB -0.861 18.284 19.000 0.243 0.000 0.818 49 A HN 0.514 nan 8.150 nan 0.000 0.445 50 I N -0.346 120.412 120.570 0.313 0.000 2.127 50 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 50 I C 3.046 179.330 176.117 0.278 0.000 1.075 50 I CA 1.210 62.756 61.300 0.410 0.000 1.334 50 I CB -0.513 37.697 38.000 0.349 0.000 1.040 50 I HN 0.381 nan 8.210 nan 0.000 0.405 51 A N 0.392 123.301 122.820 0.149 0.000 1.892 51 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 51 A C 2.016 179.592 177.584 -0.014 0.000 1.188 51 A CA 2.273 54.353 52.037 0.072 0.000 0.631 51 A CB -0.701 18.326 19.000 0.045 0.000 0.822 51 A HN 0.389 nan 8.150 nan 0.000 0.447 52 D N -1.834 118.499 120.400 -0.113 0.000 2.117 52 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 52 D C 1.774 177.970 176.300 -0.174 0.000 0.987 52 D CA 1.796 55.698 54.000 -0.163 0.000 0.829 52 D CB -0.322 40.346 40.800 -0.218 0.000 0.961 52 D HN 0.766 nan 8.370 nan 0.000 0.460 53 H N -1.403 117.458 119.070 -0.349 0.000 2.372 53 H HA 0.002 4.558 4.556 -0.000 0.000 0.301 53 H C 1.622 176.521 175.328 -0.716 0.000 1.065 53 H CA 1.357 56.967 56.048 -0.730 0.000 1.364 53 H CB 0.033 28.916 29.762 -1.466 0.000 1.406 53 H HN 0.006 nan 8.280 nan 0.000 0.521 54 F N -0.521 119.368 119.950 -0.102 0.000 2.383 54 F HA 0.373 4.900 4.527 0.000 0.000 0.287 54 F C 1.340 177.092 175.800 -0.080 0.000 1.069 54 F CA 1.002 58.954 58.000 -0.080 0.000 1.402 54 F CB 0.497 39.502 39.000 0.008 0.000 1.116 54 F HN 0.366 nan 8.300 nan 0.000 0.549 55 G N -1.054 107.807 108.800 0.102 0.000 2.339 55 G HA2 0.321 4.281 3.960 -0.000 0.000 0.381 55 G HA3 0.321 4.281 3.960 -0.000 0.000 0.381 55 G C 0.298 175.230 174.900 0.052 0.000 1.400 55 G CA -0.506 44.620 45.100 0.044 0.000 1.002 55 G HN 0.250 nan 8.290 nan 0.000 0.633 56 A N 0.054 122.891 122.820 0.029 0.000 2.024 56 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 56 A C 2.070 179.677 177.584 0.038 0.000 1.164 56 A CA 2.124 54.181 52.037 0.033 0.000 0.643 56 A CB -0.453 18.560 19.000 0.023 0.000 0.806 56 A HN 0.685 nan 8.150 nan 0.000 0.451 57 N N -0.380 118.341 118.700 0.035 0.000 2.430 57 N HA -0.130 4.609 4.740 -0.000 0.000 0.186 57 N C 1.290 176.820 175.510 0.034 0.000 1.032 57 N CA 1.170 54.238 53.050 0.030 0.000 0.893 57 N CB -0.219 38.283 38.487 0.025 0.000 0.957 57 N HN 0.390 nan 8.380 nan 0.000 0.442 58 M N 0.197 119.829 119.600 0.053 0.000 2.419 58 M HA 0.114 4.594 4.480 -0.000 0.000 0.264 58 M C 0.674 177.006 176.300 0.054 0.000 1.082 58 M CA 0.466 55.801 55.300 0.057 0.000 1.119 58 M CB -0.150 32.514 32.600 0.105 0.000 1.398 58 M HN -0.047 nan 8.290 nan 0.000 0.453 59 I N 0.186 120.788 120.570 0.054 0.000 2.354 59 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 59 I C 0.520 176.660 176.117 0.038 0.000 0.989 59 I CA -0.883 60.448 61.300 0.051 0.000 1.188 59 I CB 1.445 39.482 38.000 0.062 0.000 1.342 59 I HN -0.025 nan 8.210 nan 0.000 0.457 60 A N 4.610 127.450 122.820 0.033 0.000 2.292 60 A HA 0.541 4.861 4.320 -0.000 0.000 0.265 60 A C 1.464 179.063 177.584 0.024 0.000 1.133 60 A CA 0.545 52.597 52.037 0.025 0.000 0.807 60 A CB 0.149 19.162 19.000 0.021 0.000 1.102 60 A HN 0.911 nan 8.150 nan 0.000 0.502 61 A N -0.016 122.816 122.820 0.019 0.000 1.865 61 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 61 A C 1.448 179.044 177.584 0.019 0.000 1.191 61 A CA 2.219 54.267 52.037 0.018 0.000 0.623 61 A CB -0.980 18.028 19.000 0.014 0.000 0.826 61 A HN 0.918 nan 8.150 nan 0.000 0.444 62 D N -2.066 118.345 120.400 0.019 0.000 2.378 62 D HA 0.260 4.900 4.640 -0.000 0.000 0.227 62 D C 1.170 177.484 176.300 0.024 0.000 1.012 62 D CA 1.113 55.124 54.000 0.019 0.000 0.905 62 D CB -0.598 40.212 40.800 0.017 0.000 0.895 62 D HN 0.929 nan 8.370 nan 0.000 0.532 63 G N -0.336 108.481 108.800 0.028 0.000 2.175 63 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 63 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 63 G C 0.468 175.392 174.900 0.040 0.000 0.982 63 G CA 0.407 45.528 45.100 0.036 0.000 0.641 63 G HN 0.809 nan 8.290 nan 0.000 0.527 64 T N -1.145 113.430 114.554 0.035 0.000 2.874 64 T HA 0.679 5.029 4.350 -0.000 0.000 0.281 64 T C 0.523 175.247 174.700 0.040 0.000 0.994 64 T CA -0.296 61.826 62.100 0.037 0.000 1.015 64 T CB 2.211 71.097 68.868 0.030 0.000 1.028 64 T HN 1.219 nan 8.240 nan 0.000 0.523 65 L N 1.826 123.076 121.223 0.044 0.000 2.455 65 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 65 L C 0.427 177.315 176.870 0.030 0.000 1.174 65 L CA 0.362 55.229 54.840 0.045 0.000 0.869 65 L CB 0.045 42.135 42.059 0.050 0.000 1.130 65 L HN 0.617 nan 8.230 nan 0.000 0.474 66 Q N 5.651 125.466 119.800 0.025 0.000 2.553 66 Q HA 0.118 4.458 4.340 -0.000 0.000 0.221 66 Q C 0.881 176.880 176.000 -0.001 0.000 1.219 66 Q CA 0.116 55.926 55.803 0.012 0.000 0.955 66 Q CB 0.452 29.196 28.738 0.010 0.000 1.399 66 Q HN 0.752 nan 8.270 nan 0.000 0.551 67 R N 1.105 121.606 120.500 0.001 0.000 2.081 67 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 67 R C 1.964 178.253 176.300 -0.019 0.000 1.131 67 R CA 1.222 57.319 56.100 -0.005 0.000 0.960 67 R CB 0.118 30.422 30.300 0.006 0.000 0.856 67 R HN 0.433 nan 8.270 nan 0.000 0.436 68 R N 0.540 121.030 120.500 -0.016 0.000 2.092 68 R HA -0.004 4.336 4.340 -0.000 0.000 0.231 68 R C 1.957 178.233 176.300 -0.039 0.000 1.119 68 R CA 1.554 57.640 56.100 -0.025 0.000 0.970 68 R CB -0.772 29.517 30.300 -0.019 0.000 0.864 68 R HN 0.175 nan 8.270 nan 0.000 0.440 69 A N 1.872 124.670 122.820 -0.037 0.000 1.929 69 A HA -0.044 4.275 4.320 -0.000 0.000 0.216 69 A C 2.250 179.783 177.584 -0.085 0.000 1.176 69 A CA 0.958 52.968 52.037 -0.045 0.000 0.628 69 A CB -0.394 18.590 19.000 -0.027 0.000 0.816 69 A HN 0.250 nan 8.150 nan 0.000 0.444 70 L N -0.218 120.939 121.223 -0.110 0.000 2.056 70 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 70 L C 2.372 179.126 176.870 -0.193 0.000 1.078 70 L CA 1.736 56.441 54.840 -0.225 0.000 0.749 70 L CB -0.595 41.353 42.059 -0.185 0.000 0.901 70 L HN 0.318 nan 8.230 nan 0.000 0.433 71 R N -0.192 120.253 120.500 -0.093 0.000 2.094 71 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 71 R C 2.142 178.437 176.300 -0.009 0.000 1.137 71 R CA 2.129 58.206 56.100 -0.040 0.000 0.943 71 R CB -0.426 29.861 30.300 -0.021 0.000 0.850 71 R HN 0.550 nan 8.270 nan 0.000 0.433 72 E N -0.273 119.908 120.200 -0.032 0.000 2.118 72 E HA -0.188 4.161 4.350 -0.000 0.000 0.195 72 E C 2.117 178.745 176.600 0.047 0.000 0.992 72 E CA 0.782 57.178 56.400 -0.006 0.000 0.804 72 E CB 0.001 29.679 29.700 -0.037 0.000 0.741 72 E HN 0.155 nan 8.360 nan 0.000 0.458 73 R N 0.696 121.174 120.500 -0.036 0.000 2.115 73 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 73 R C 2.389 178.697 176.300 0.013 0.000 1.111 73 R CA 0.973 57.046 56.100 -0.045 0.000 0.976 73 R CB -0.425 29.730 30.300 -0.241 0.000 0.870 73 R HN 0.419 nan 8.270 nan 0.000 0.445 74 I N -2.892 117.673 120.570 -0.009 0.000 3.883 74 I HA 0.179 4.349 4.170 -0.000 0.000 0.326 74 I C 0.460 176.641 176.117 0.107 0.000 1.283 74 I CA -0.410 60.927 61.300 0.062 0.000 1.161 74 I CB -0.222 37.798 38.000 0.034 0.000 1.012 74 I HN -0.221 nan 8.210 nan 0.000 0.421 75 F N 3.618 123.564 119.950 -0.006 0.000 2.578 75 F HA 0.343 4.870 4.527 -0.001 0.000 0.376 75 F C 1.372 177.180 175.800 0.015 0.000 1.085 75 F CA 0.569 58.570 58.000 0.002 0.000 1.260 75 F CB 0.548 39.545 39.000 -0.005 0.000 1.095 75 F HN 0.326 nan 8.300 nan 0.000 0.573 76 A N 3.925 126.294 122.820 -0.751 0.000 2.832 76 A HA -0.328 3.992 4.320 -0.000 0.000 0.280 76 A C 0.078 177.516 177.584 -0.244 0.000 1.464 76 A CA 1.103 52.769 52.037 -0.620 0.000 0.804 76 A CB -2.347 16.145 19.000 -0.846 0.000 1.020 76 A HN 0.841 nan 8.150 nan 0.000 0.563 77 N N -1.149 117.477 118.700 -0.123 0.000 2.690 77 N HA 0.402 5.142 4.740 -0.000 0.000 0.255 77 N C -2.137 173.383 175.510 0.017 0.000 1.195 77 N CA -1.421 51.615 53.050 -0.024 0.000 0.790 77 N CB 1.225 39.734 38.487 0.036 0.000 1.216 77 N HN 0.022 nan 8.380 nan 0.000 0.528 78 P HA -0.055 nan 4.420 nan 0.000 0.216 78 P C 0.785 178.119 177.300 0.057 0.000 1.150 78 P CA 1.169 64.282 63.100 0.021 0.000 0.837 78 P CB 0.647 32.350 31.700 0.005 0.000 0.786 79 E N -0.505 119.735 120.200 0.067 0.000 2.077 79 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 79 E C 1.963 178.664 176.600 0.169 0.000 0.989 79 E CA 0.832 57.291 56.400 0.098 0.000 0.800 79 E CB -0.277 29.471 29.700 0.078 0.000 0.746 79 E HN 0.279 nan 8.360 nan 0.000 0.452 80 E N 0.695 121.011 120.200 0.193 0.000 2.107 80 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 80 E C 1.913 178.719 176.600 0.344 0.000 0.982 80 E CA 0.682 57.278 56.400 0.327 0.000 0.809 80 E CB -0.029 29.891 29.700 0.367 0.000 0.756 80 E HN 0.155 nan 8.360 nan 0.000 0.459 81 K N 0.969 121.486 120.400 0.195 0.000 2.026 81 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 81 K C 1.783 178.437 176.600 0.091 0.000 1.048 81 K CA 1.331 57.694 56.287 0.127 0.000 0.929 81 K CB 0.051 32.593 32.500 0.069 0.000 0.713 81 K HN -0.077 nan 8.250 nan 0.000 0.439 82 N N 0.309 119.060 118.700 0.085 0.000 2.104 82 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 82 N C 1.279 176.801 175.510 0.020 0.000 1.024 82 N CA 1.407 54.477 53.050 0.034 0.000 0.853 82 N CB -0.508 38.007 38.487 0.045 0.000 1.008 82 N HN 0.402 nan 8.380 nan 0.000 0.424 83 W N 1.291 122.561 121.300 -0.050 0.000 2.355 83 W HA -0.101 4.559 4.660 -0.001 0.000 0.309 83 W C 2.113 178.560 176.519 -0.121 0.000 1.206 83 W CA 0.826 58.100 57.345 -0.119 0.000 1.284 83 W CB -0.550 28.776 29.460 -0.224 0.000 1.145 83 W HN 0.068 nan 8.180 nan 0.000 0.502 84 L N 1.708 123.065 121.223 0.222 0.000 2.017 84 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 84 L C 1.946 178.674 176.870 -0.235 0.000 1.073 84 L CA 2.230 57.124 54.840 0.091 0.000 0.745 84 L CB -1.310 40.908 42.059 0.265 0.000 0.894 84 L HN -0.048 nan 8.230 nan 0.000 0.432 85 N N 0.104 118.625 118.700 -0.298 0.000 2.166 85 N HA -0.104 4.635 4.740 -0.000 0.000 0.186 85 N C 1.806 176.982 175.510 -0.556 0.000 1.019 85 N CA 1.468 54.120 53.050 -0.663 0.000 0.856 85 N CB -0.479 37.576 38.487 -0.721 0.000 0.993 85 N HN 0.521 nan 8.380 nan 0.000 0.426 86 A N 0.450 123.023 122.820 -0.411 0.000 2.015 86 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 86 A C 2.172 179.526 177.584 -0.384 0.000 1.163 86 A CA 0.787 52.619 52.037 -0.343 0.000 0.646 86 A CB -0.417 18.384 19.000 -0.331 0.000 0.806 86 A HN 0.246 nan 8.150 nan 0.000 0.448 87 L N -0.580 120.317 121.223 -0.543 0.000 2.049 87 L HA 0.066 4.406 4.340 -0.000 0.000 0.203 87 L C 2.206 178.936 176.870 -0.233 0.000 1.074 87 L CA 1.593 56.151 54.840 -0.470 0.000 0.749 87 L CB -0.430 41.205 42.059 -0.707 0.000 0.907 87 L HN 0.346 nan 8.230 nan 0.000 0.439 88 L N -1.299 119.812 121.223 -0.186 0.000 2.095 88 L HA -0.139 4.200 4.340 -0.000 0.000 0.204 88 L C 2.556 179.477 176.870 0.085 0.000 1.080 88 L CA 1.098 55.919 54.840 -0.032 0.000 0.759 88 L CB -0.895 41.174 42.059 0.018 0.000 0.914 88 L HN 0.408 nan 8.230 nan 0.000 0.439 89 H N 0.033 119.066 119.070 -0.062 0.000 2.319 89 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 89 H C -0.497 174.808 175.328 -0.038 0.000 1.092 89 H CA 1.261 57.286 56.048 -0.038 0.000 1.302 89 H CB -0.907 28.832 29.762 -0.038 0.000 1.373 89 H HN 0.314 nan 8.280 nan 0.000 0.497 90 P HA -0.110 nan 4.420 nan 0.000 0.217 90 P C 1.379 178.679 177.300 -0.000 0.000 1.151 90 P CA 0.989 64.097 63.100 0.013 0.000 0.828 90 P CB -0.017 31.669 31.700 -0.023 0.000 0.788 91 L N -1.225 119.997 121.223 -0.002 0.000 2.017 91 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 91 L C 2.448 179.327 176.870 0.015 0.000 1.073 91 L CA 1.477 56.316 54.840 -0.002 0.000 0.745 91 L CB -0.905 41.153 42.059 -0.002 0.000 0.894 91 L HN -0.094 nan 8.230 nan 0.000 0.432 92 I N -0.705 119.887 120.570 0.037 0.000 2.226 92 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 92 I C 2.696 178.828 176.117 0.025 0.000 1.100 92 I CA 1.277 62.603 61.300 0.044 0.000 1.374 92 I CB -0.293 37.744 38.000 0.062 0.000 1.057 92 I HN 0.322 nan 8.210 nan 0.000 0.413 93 Q N 0.173 119.979 119.800 0.010 0.000 2.061 93 Q HA -0.313 4.027 4.340 -0.000 0.000 0.204 93 Q C 2.268 178.247 176.000 -0.035 0.000 0.984 93 Q CA 1.930 57.721 55.803 -0.021 0.000 0.846 93 Q CB -0.228 28.496 28.738 -0.023 0.000 0.902 93 Q HN 0.522 nan 8.270 nan 0.000 0.421 94 Q N 0.543 120.330 119.800 -0.022 0.000 2.061 94 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 94 Q C 1.923 177.923 176.000 0.001 0.000 0.984 94 Q CA 1.732 57.520 55.803 -0.025 0.000 0.846 94 Q CB 0.018 28.734 28.738 -0.037 0.000 0.902 94 Q HN 0.181 nan 8.270 nan 0.000 0.421 95 E N -0.294 119.914 120.200 0.013 0.000 2.072 95 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 95 E C 1.781 178.408 176.600 0.045 0.000 0.985 95 E CA 1.989 58.423 56.400 0.056 0.000 0.801 95 E CB -0.373 29.356 29.700 0.049 0.000 0.750 95 E HN 0.384 nan 8.360 nan 0.000 0.452 96 T N 0.880 115.428 114.554 -0.011 0.000 2.622 96 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 96 T C 1.812 176.416 174.700 -0.160 0.000 1.047 96 T CA 1.785 63.825 62.100 -0.100 0.000 1.159 96 T CB -0.363 68.422 68.868 -0.138 0.000 0.863 96 T HN 0.300 nan 8.240 nan 0.000 0.422 97 Q N -0.185 119.534 119.800 -0.135 0.000 2.096 97 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 97 Q C 2.232 178.214 176.000 -0.030 0.000 0.982 97 Q CA 1.455 57.189 55.803 -0.116 0.000 0.850 97 Q CB -0.329 28.359 28.738 -0.084 0.000 0.901 97 Q HN 0.688 nan 8.270 nan 0.000 0.422 98 H N 0.732 119.749 119.070 -0.087 0.000 2.319 98 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 98 H C 1.933 177.225 175.328 -0.061 0.000 1.092 98 H CA 1.524 57.536 56.048 -0.061 0.000 1.302 98 H CB 0.339 30.075 29.762 -0.043 0.000 1.373 98 H HN 0.337 nan 8.280 nan 0.000 0.497 99 Q N 0.009 119.739 119.800 -0.117 0.000 2.167 99 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 99 Q C 2.548 178.456 176.000 -0.153 0.000 0.970 99 Q CA 0.967 56.670 55.803 -0.166 0.000 0.855 99 Q CB 0.237 28.923 28.738 -0.085 0.000 0.911 99 Q HN 0.559 nan 8.270 nan 0.000 0.438 100 I N 0.585 121.064 120.570 -0.152 0.000 2.252 100 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 100 I C 2.268 178.323 176.117 -0.104 0.000 1.102 100 I CA 1.243 62.457 61.300 -0.144 0.000 1.385 100 I CB -0.134 37.749 38.000 -0.195 0.000 1.064 100 I HN 0.239 nan 8.210 nan 0.000 0.414 101 Q N 0.062 119.800 119.800 -0.103 0.000 2.230 101 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 101 Q C 1.860 177.803 176.000 -0.096 0.000 0.963 101 Q CA 0.955 56.714 55.803 -0.073 0.000 0.866 101 Q CB 0.053 28.768 28.738 -0.038 0.000 0.931 101 Q HN 0.578 nan 8.270 nan 0.000 0.452 102 Q N -0.379 119.321 119.800 -0.167 0.000 2.360 102 Q HA 0.192 4.532 4.340 -0.000 0.000 0.202 102 Q C 0.068 176.004 176.000 -0.107 0.000 0.915 102 Q CA -0.125 55.578 55.803 -0.166 0.000 0.943 102 Q CB 0.582 29.145 28.738 -0.291 0.000 1.064 102 Q HN 0.153 nan 8.270 nan 0.000 0.511 103 A N 1.343 124.110 122.820 -0.089 0.000 2.511 103 A HA 0.126 4.446 4.320 -0.000 0.000 0.242 103 A C 1.217 178.779 177.584 -0.037 0.000 1.069 103 A CA 0.396 52.396 52.037 -0.061 0.000 0.763 103 A CB 0.274 19.240 19.000 -0.056 0.000 1.001 103 A HN 0.317 nan 8.150 nan 0.000 0.498 104 T N -0.692 113.843 114.554 -0.031 0.000 3.014 104 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 104 T C 0.933 175.627 174.700 -0.009 0.000 1.060 104 T CA 0.505 62.596 62.100 -0.015 0.000 1.040 104 T CB -0.603 68.257 68.868 -0.013 0.000 0.971 104 T HN 1.020 nan 8.240 nan 0.000 0.497 105 S N 2.346 118.028 115.700 -0.029 0.000 2.584 105 S HA 0.269 4.739 4.470 -0.000 0.000 0.270 105 S C -1.778 172.811 174.600 -0.019 0.000 1.346 105 S CA -0.980 57.193 58.200 -0.045 0.000 1.018 105 S CB 0.894 64.025 63.200 -0.115 0.000 0.899 105 S HN 0.001 nan 8.310 nan 0.000 0.542 106 P HA 0.061 nan 4.420 nan 0.000 0.218 106 P C -0.243 177.180 177.300 0.205 0.000 1.149 106 P CA 1.163 64.328 63.100 0.109 0.000 0.817 106 P CB -0.170 31.616 31.700 0.143 0.000 0.785 107 Y N -3.033 117.324 120.300 0.094 0.000 2.638 107 Y HA 0.617 5.167 4.550 -0.000 0.000 0.339 107 Y C -0.798 175.137 175.900 0.059 0.000 1.084 107 Y CA -2.244 55.910 58.100 0.090 0.000 1.068 107 Y CB 0.675 39.218 38.460 0.137 0.000 1.294 107 Y HN -0.292 nan 8.280 nan 0.000 0.480 108 V N 0.635 120.616 119.914 0.113 0.000 2.667 108 V HA 0.703 4.823 4.120 -0.000 0.000 0.308 108 V C -1.191 174.966 176.094 0.105 0.000 1.048 108 V CA -1.003 61.303 62.300 0.010 0.000 0.928 108 V CB 1.584 33.396 31.823 -0.018 0.000 1.004 108 V HN 0.870 nan 8.190 nan 0.000 0.444 109 L N 4.925 126.178 121.223 0.050 0.000 2.262 109 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 109 L C -0.994 175.948 176.870 0.120 0.000 1.035 109 L CA -0.262 54.603 54.840 0.042 0.000 0.820 109 L CB 0.940 42.975 42.059 -0.040 0.000 1.204 109 L HN 0.943 nan 8.230 nan 0.000 0.424 110 W N 6.902 128.146 121.300 -0.093 0.000 2.316 110 W HA 0.543 5.205 4.660 0.003 0.000 0.308 110 W C -1.206 175.274 176.519 -0.064 0.000 1.106 110 W CA -1.070 56.230 57.345 -0.075 0.000 1.262 110 W CB 1.084 30.491 29.460 -0.088 0.000 1.233 110 W HN 0.243 nan 8.180 nan 0.000 0.447 111 V N 8.164 128.056 119.914 -0.037 0.000 2.348 111 V HA 0.317 4.437 4.120 -0.000 0.000 0.270 111 V C -0.352 175.558 176.094 -0.306 0.000 1.037 111 V CA -0.849 61.362 62.300 -0.148 0.000 0.872 111 V CB 0.863 32.666 31.823 -0.034 0.000 1.002 111 V HN 0.264 nan 8.190 nan 0.000 0.464 112 V N 7.667 127.328 119.914 -0.422 0.000 2.380 112 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 112 V C -1.692 174.236 176.094 -0.277 0.000 1.011 112 V CA -1.215 60.795 62.300 -0.483 0.000 0.826 112 V CB 1.543 32.844 31.823 -0.869 0.000 1.040 112 V HN 0.615 nan 8.190 nan 0.000 0.441 113 P HA -0.115 nan 4.420 nan 0.000 0.217 113 P C 1.062 178.299 177.300 -0.104 0.000 1.148 113 P CA 1.381 64.416 63.100 -0.108 0.000 0.834 113 P CB 0.253 31.912 31.700 -0.069 0.000 0.783 114 L N -1.866 119.280 121.223 -0.128 0.000 2.848 114 L HA 0.140 4.480 4.340 -0.000 0.000 0.240 114 L C 1.752 178.548 176.870 -0.124 0.000 1.232 114 L CA -0.320 54.459 54.840 -0.100 0.000 1.031 114 L CB -0.440 41.570 42.059 -0.082 0.000 1.338 114 L HN -0.041 nan 8.230 nan 0.000 0.509 115 L N -0.022 121.107 121.223 -0.157 0.000 2.013 115 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 115 L C 2.319 179.196 176.870 0.012 0.000 1.073 115 L CA 1.927 56.677 54.840 -0.150 0.000 0.753 115 L CB -0.154 41.812 42.059 -0.155 0.000 0.890 115 L HN 0.076 nan 8.230 nan 0.000 0.432 116 V N -0.752 119.204 119.914 0.070 0.000 2.307 116 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 116 V C 2.453 178.621 176.094 0.124 0.000 1.045 116 V CA 1.863 64.275 62.300 0.187 0.000 1.024 116 V CB -0.602 31.270 31.823 0.081 0.000 0.651 116 V HN 0.433 nan 8.190 nan 0.000 0.449 117 E N 0.749 120.967 120.200 0.029 0.000 2.110 117 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 117 E C 1.673 178.262 176.600 -0.018 0.000 0.988 117 E CA 1.271 57.677 56.400 0.009 0.000 0.804 117 E CB -0.235 29.461 29.700 -0.007 0.000 0.745 117 E HN 0.527 nan 8.360 nan 0.000 0.458 118 N N -0.364 118.298 118.700 -0.063 0.000 2.270 118 N HA 0.081 4.821 4.740 -0.000 0.000 0.198 118 N C -0.577 174.823 175.510 -0.184 0.000 1.117 118 N CA 0.264 53.253 53.050 -0.102 0.000 0.845 118 N CB 0.783 39.201 38.487 -0.114 0.000 0.980 118 N HN -0.136 nan 8.380 nan 0.000 0.486 119 S N -0.206 115.336 115.700 -0.263 0.000 3.587 119 S HA -0.155 4.315 4.470 -0.000 0.000 0.337 119 S C 0.954 175.054 174.600 -0.832 0.000 1.119 119 S CA 0.223 57.992 58.200 -0.718 0.000 0.976 119 S CB -1.892 61.054 63.200 -0.424 0.000 0.922 119 S HN 0.407 nan 8.310 nan 0.000 0.503 120 L N -0.054 120.866 121.223 -0.504 0.000 2.552 120 L HA -0.040 4.299 4.340 -0.000 0.000 0.227 120 L C 2.125 178.864 176.870 -0.218 0.000 1.146 120 L CA 1.013 55.685 54.840 -0.280 0.000 0.858 120 L CB -0.486 41.440 42.059 -0.223 0.000 0.969 120 L HN 0.743 nan 8.230 nan 0.000 0.451 121 Y N -0.732 119.535 120.300 -0.055 0.000 2.315 121 Y HA -0.205 4.345 4.550 0.001 0.000 0.288 121 Y C 2.149 178.044 175.900 -0.008 0.000 1.154 121 Y CA 0.556 58.630 58.100 -0.044 0.000 1.229 121 Y CB -1.055 37.371 38.460 -0.057 0.000 0.980 121 Y HN -0.009 nan 8.280 nan 0.000 0.540 122 K N 0.313 120.617 120.400 -0.160 0.000 2.281 122 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 122 K C 1.303 177.905 176.600 0.003 0.000 1.046 122 K CA 1.160 57.427 56.287 -0.035 0.000 0.938 122 K CB -0.029 32.390 32.500 -0.135 0.000 0.737 122 K HN 0.201 nan 8.250 nan 0.000 0.458 123 K N -0.380 120.040 120.400 0.035 0.000 2.358 123 K HA 0.201 4.521 4.320 -0.000 0.000 0.197 123 K C 0.078 176.716 176.600 0.063 0.000 1.025 123 K CA 0.023 56.343 56.287 0.055 0.000 1.104 123 K CB 1.081 33.645 32.500 0.105 0.000 0.855 123 K HN 0.025 nan 8.250 nan 0.000 0.531 124 A N 0.795 123.658 122.820 0.072 0.000 2.312 124 A HA 0.389 4.709 4.320 -0.000 0.000 0.328 124 A C 0.406 177.902 177.584 -0.146 0.000 1.158 124 A CA -0.547 51.482 52.037 -0.014 0.000 0.821 124 A CB 0.466 19.481 19.000 0.024 0.000 1.170 124 A HN 0.173 nan 8.150 nan 0.000 0.490 125 N N -0.394 118.087 118.700 -0.366 0.000 2.416 125 N HA 0.110 4.850 4.740 -0.000 0.000 0.177 125 N C 0.412 175.704 175.510 -0.364 0.000 1.036 125 N CA 0.764 53.527 53.050 -0.479 0.000 0.901 125 N CB 0.148 37.972 38.487 -1.106 0.000 0.976 125 N HN 0.639 nan 8.380 nan 0.000 0.444 126 R N -0.124 120.159 120.500 -0.362 0.000 2.604 126 R HA 0.454 4.794 4.340 -0.000 0.000 0.270 126 R C -2.246 173.937 176.300 -0.195 0.000 1.052 126 R CA -0.508 55.449 56.100 -0.238 0.000 0.902 126 R CB 1.436 31.543 30.300 -0.321 0.000 1.233 126 R HN -0.233 nan 8.270 nan 0.000 0.455 127 V N 4.820 124.674 119.914 -0.099 0.000 2.444 127 V HA 0.506 4.626 4.120 -0.000 0.000 0.294 127 V C -1.089 174.988 176.094 -0.029 0.000 1.022 127 V CA -0.815 61.443 62.300 -0.070 0.000 0.850 127 V CB 1.477 33.277 31.823 -0.039 0.000 0.992 127 V HN 0.646 nan 8.190 nan 0.000 0.426 128 L N 6.837 128.042 121.223 -0.030 0.000 2.313 128 L HA 0.733 5.073 4.340 -0.000 0.000 0.283 128 L C -0.568 176.314 176.870 0.020 0.000 1.013 128 L CA 0.005 54.870 54.840 0.042 0.000 0.816 128 L CB 1.759 43.870 42.059 0.086 0.000 1.236 128 L HN 0.423 nan 8.230 nan 0.000 0.419 129 V N 5.931 125.865 119.914 0.033 0.000 2.417 129 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 129 V C -0.295 175.823 176.094 0.039 0.000 1.024 129 V CA -0.756 61.555 62.300 0.018 0.000 0.861 129 V CB 1.869 33.693 31.823 0.000 0.000 0.985 129 V HN 0.531 nan 8.190 nan 0.000 0.436 130 V N 4.325 124.261 119.914 0.037 0.000 2.408 130 V HA 0.293 4.413 4.120 -0.000 0.000 0.267 130 V C -0.097 176.013 176.094 0.028 0.000 1.047 130 V CA -0.181 62.147 62.300 0.047 0.000 0.937 130 V CB 1.230 33.083 31.823 0.050 0.000 0.999 130 V HN 0.982 nan 8.190 nan 0.000 0.472 131 D N 3.813 124.229 120.400 0.027 0.000 2.248 131 D HA 0.741 5.381 4.640 -0.000 0.000 0.246 131 D C -0.632 175.677 176.300 0.015 0.000 1.027 131 D CA -0.291 53.719 54.000 0.016 0.000 0.853 131 D CB 2.159 42.968 40.800 0.014 0.000 1.243 131 D HN 0.520 nan 8.370 nan 0.000 0.462 132 V N 0.007 119.927 119.914 0.010 0.000 3.232 132 V HA 0.697 4.816 4.120 -0.000 0.000 0.303 132 V C -0.246 175.851 176.094 0.005 0.000 1.311 132 V CA -0.877 61.428 62.300 0.009 0.000 1.061 132 V CB 1.011 32.840 31.823 0.010 0.000 1.085 132 V HN 0.694 nan 8.190 nan 0.000 0.447 133 S N 0.287 115.990 115.700 0.005 0.000 2.585 133 S HA 0.406 4.876 4.470 -0.000 0.000 0.273 133 S C -1.724 172.878 174.600 0.002 0.000 1.339 133 S CA -0.310 57.892 58.200 0.003 0.000 1.028 133 S CB 0.774 63.976 63.200 0.003 0.000 0.906 133 S HN 0.735 nan 8.310 nan 0.000 0.528 134 P HA -0.166 nan 4.420 nan 0.000 0.217 134 P C 1.472 178.773 177.300 0.002 0.000 1.148 134 P CA 1.447 64.547 63.100 0.000 0.000 0.828 134 P CB 0.046 31.745 31.700 -0.002 0.000 0.783 135 E N -0.750 119.452 120.200 0.003 0.000 2.038 135 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 135 E C 1.617 178.221 176.600 0.006 0.000 1.000 135 E CA 2.011 58.413 56.400 0.005 0.000 0.803 135 E CB -0.692 29.010 29.700 0.004 0.000 0.750 135 E HN 0.085 nan 8.360 nan 0.000 0.448 136 T N 1.065 115.623 114.554 0.006 0.000 2.699 136 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 136 T C 1.873 176.578 174.700 0.009 0.000 1.036 136 T CA 1.781 63.886 62.100 0.007 0.000 1.147 136 T CB -0.266 68.607 68.868 0.008 0.000 0.862 136 T HN 0.319 nan 8.240 nan 0.000 0.446 137 Q N 0.342 120.147 119.800 0.007 0.000 2.061 137 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 137 Q C 2.463 178.470 176.000 0.011 0.000 0.984 137 Q CA 1.296 57.104 55.803 0.008 0.000 0.846 137 Q CB -0.481 28.259 28.738 0.003 0.000 0.902 137 Q HN 0.484 nan 8.270 nan 0.000 0.421 138 L N 0.798 122.027 121.223 0.011 0.000 1.970 138 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 138 L C 2.713 179.594 176.870 0.019 0.000 1.071 138 L CA 1.301 56.151 54.840 0.016 0.000 0.751 138 L CB -0.668 41.399 42.059 0.013 0.000 0.889 138 L HN 0.210 nan 8.230 nan 0.000 0.432 139 K N 0.683 121.092 120.400 0.014 0.000 2.009 139 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 139 K C 2.270 178.879 176.600 0.015 0.000 1.049 139 K CA 1.646 57.941 56.287 0.013 0.000 0.929 139 K CB -0.129 32.377 32.500 0.010 0.000 0.714 139 K HN 0.236 nan 8.250 nan 0.000 0.440 140 R N -0.139 120.370 120.500 0.014 0.000 2.081 140 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 140 R C 2.405 178.716 176.300 0.019 0.000 1.131 140 R CA 1.931 58.039 56.100 0.015 0.000 0.960 140 R CB -0.442 29.867 30.300 0.014 0.000 0.856 140 R HN 0.343 nan 8.270 nan 0.000 0.436 141 T N 1.276 115.844 114.554 0.024 0.000 2.701 141 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 141 T C 1.920 176.644 174.700 0.039 0.000 1.040 141 T CA 1.195 63.316 62.100 0.035 0.000 1.147 141 T CB -0.129 68.765 68.868 0.043 0.000 0.865 141 T HN 0.159 nan 8.240 nan 0.000 0.426 142 M N 0.932 120.555 119.600 0.038 0.000 2.143 142 M HA -0.238 4.242 4.480 -0.000 0.000 0.258 142 M C 2.466 178.775 176.300 0.015 0.000 1.071 142 M CA 1.838 57.156 55.300 0.030 0.000 1.088 142 M CB -0.419 32.196 32.600 0.025 0.000 1.360 142 M HN 0.335 nan 8.290 nan 0.000 0.404 143 Q N -1.215 118.594 119.800 0.014 0.000 2.134 143 Q HA -0.054 4.286 4.340 -0.000 0.000 0.195 143 Q C 2.156 178.161 176.000 0.007 0.000 0.958 143 Q CA 0.690 56.498 55.803 0.008 0.000 0.840 143 Q CB -0.129 28.614 28.738 0.008 0.000 0.918 143 Q HN 0.442 nan 8.270 nan 0.000 0.467 144 R N 0.854 121.361 120.500 0.012 0.000 2.075 144 R HA -0.125 4.214 4.340 -0.000 0.000 0.232 144 R C 0.147 176.452 176.300 0.009 0.000 1.126 144 R CA 1.538 57.645 56.100 0.011 0.000 0.963 144 R CB 0.250 30.559 30.300 0.015 0.000 0.858 144 R HN 0.176 nan 8.270 nan 0.000 0.435 145 D N 0.374 120.781 120.400 0.012 0.000 2.424 145 D HA 0.041 4.681 4.640 -0.000 0.000 0.220 145 D C -0.687 175.604 176.300 -0.014 0.000 1.150 145 D CA -0.094 53.909 54.000 0.005 0.000 0.831 145 D CB -0.064 40.749 40.800 0.022 0.000 0.981 145 D HN 0.145 nan 8.370 nan 0.000 0.500 146 D N 0.984 121.377 120.400 -0.013 0.000 3.163 146 D HA -0.178 4.462 4.640 -0.000 0.000 0.207 146 D C -0.514 175.754 176.300 -0.053 0.000 1.209 146 D CA 0.527 54.512 54.000 -0.025 0.000 0.905 146 D CB -0.385 40.400 40.800 -0.025 0.000 0.832 146 D HN 0.137 nan 8.370 nan 0.000 0.387 147 V N -0.648 119.239 119.914 -0.044 0.000 3.181 147 V HA 0.798 4.918 4.120 -0.000 0.000 0.308 147 V C 0.487 176.569 176.094 -0.019 0.000 1.214 147 V CA -0.411 61.834 62.300 -0.093 0.000 1.053 147 V CB 1.671 33.416 31.823 -0.131 0.000 1.069 147 V HN 0.324 nan 8.190 nan 0.000 0.441 148 T N 0.097 114.646 114.554 -0.008 0.000 2.828 148 T HA 0.272 4.622 4.350 -0.000 0.000 0.290 148 T C 1.077 175.829 174.700 0.086 0.000 1.019 148 T CA 0.501 62.627 62.100 0.042 0.000 1.031 148 T CB 0.919 69.812 68.868 0.041 0.000 1.001 148 T HN 0.974 nan 8.240 nan 0.000 0.531 149 R N 0.875 121.408 120.500 0.055 0.000 2.073 149 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 149 R C 1.986 178.316 176.300 0.049 0.000 1.134 149 R CA 2.057 58.184 56.100 0.046 0.000 0.952 149 R CB -0.327 29.989 30.300 0.027 0.000 0.850 149 R HN 0.755 nan 8.270 nan 0.000 0.433 150 E N -0.855 119.375 120.200 0.050 0.000 2.153 150 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 150 E C 1.732 178.364 176.600 0.052 0.000 0.988 150 E CA 1.587 58.012 56.400 0.041 0.000 0.811 150 E CB -0.326 29.396 29.700 0.037 0.000 0.746 150 E HN 0.529 nan 8.360 nan 0.000 0.466 151 H N -0.252 118.815 119.070 -0.004 0.000 2.353 151 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 151 H C 1.682 177.007 175.328 -0.004 0.000 1.090 151 H CA 1.706 57.751 56.048 -0.005 0.000 1.327 151 H CB 0.027 29.786 29.762 -0.006 0.000 1.383 151 H HN 0.035 nan 8.280 nan 0.000 0.508 152 V N 0.645 120.566 119.914 0.011 0.000 2.488 152 V HA -0.142 3.977 4.120 -0.000 0.000 0.246 152 V C 2.128 178.183 176.094 -0.065 0.000 1.046 152 V CA 1.829 64.104 62.300 -0.041 0.000 1.053 152 V CB -0.408 31.438 31.823 0.038 0.000 0.679 152 V HN 0.481 nan 8.190 nan 0.000 0.458 153 E N 0.042 120.222 120.200 -0.034 0.000 2.160 153 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 153 E C 2.325 178.895 176.600 -0.051 0.000 0.991 153 E CA 1.500 57.882 56.400 -0.030 0.000 0.810 153 E CB -0.119 29.574 29.700 -0.012 0.000 0.742 153 E HN 0.682 nan 8.360 nan 0.000 0.466 154 Q N 0.098 119.848 119.800 -0.083 0.000 2.083 154 Q HA -0.099 4.240 4.340 -0.000 0.000 0.198 154 Q C 2.292 178.226 176.000 -0.109 0.000 0.969 154 Q CA 0.886 56.633 55.803 -0.094 0.000 0.838 154 Q CB 0.004 28.674 28.738 -0.113 0.000 0.900 154 Q HN 0.343 nan 8.270 nan 0.000 0.436 155 I N 0.725 121.199 120.570 -0.160 0.000 2.179 155 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 155 I C 2.220 178.297 176.117 -0.067 0.000 1.088 155 I CA 1.076 62.302 61.300 -0.123 0.000 1.357 155 I CB -0.348 37.567 38.000 -0.142 0.000 1.051 155 I HN 0.226 nan 8.210 nan 0.000 0.409 156 L N 0.745 121.934 121.223 -0.055 0.000 2.012 156 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 156 L C 2.863 179.717 176.870 -0.027 0.000 1.073 156 L CA 1.628 56.449 54.840 -0.033 0.000 0.748 156 L CB -0.828 41.216 42.059 -0.025 0.000 0.891 156 L HN 0.287 nan 8.230 nan 0.000 0.431 157 A N -0.314 122.488 122.820 -0.030 0.000 2.070 157 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 157 A C 2.367 179.939 177.584 -0.019 0.000 1.159 157 A CA 1.660 53.684 52.037 -0.022 0.000 0.656 157 A CB -0.441 18.546 19.000 -0.021 0.000 0.800 157 A HN 0.453 nan 8.150 nan 0.000 0.453 158 A N -1.234 121.571 122.820 -0.025 0.000 2.081 158 A HA 0.178 4.498 4.320 -0.000 0.000 0.214 158 A C 1.262 178.838 177.584 -0.013 0.000 1.158 158 A CA 0.123 52.150 52.037 -0.017 0.000 0.724 158 A CB -0.042 18.944 19.000 -0.022 0.000 0.826 158 A HN 0.644 nan 8.150 nan 0.000 0.463 159 Q N -0.627 119.163 119.800 -0.017 0.000 2.249 159 Q HA 0.582 4.922 4.340 -0.000 0.000 0.226 159 Q C 0.168 176.162 176.000 -0.010 0.000 0.983 159 Q CA -0.436 55.358 55.803 -0.014 0.000 0.930 159 Q CB 0.930 29.657 28.738 -0.018 0.000 1.193 159 Q HN 0.393 nan 8.270 nan 0.000 0.508 160 A N 1.078 123.894 122.820 -0.007 0.000 2.547 160 A HA 0.129 4.449 4.320 -0.000 0.000 0.233 160 A C 0.430 178.009 177.584 -0.009 0.000 1.067 160 A CA 0.097 52.131 52.037 -0.004 0.000 0.763 160 A CB -0.228 18.772 19.000 0.001 0.000 1.007 160 A HN 0.710 nan 8.150 nan 0.000 0.506 161 T N -0.476 114.073 114.554 -0.009 0.000 2.813 161 T HA 0.223 4.573 4.350 -0.000 0.000 0.297 161 T C 1.261 175.953 174.700 -0.013 0.000 1.036 161 T CA 0.193 62.287 62.100 -0.010 0.000 1.044 161 T CB 0.585 69.447 68.868 -0.010 0.000 0.993 161 T HN 0.738 nan 8.240 nan 0.000 0.535 162 R N 0.416 120.909 120.500 -0.012 0.000 2.105 162 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 162 R C 1.980 178.270 176.300 -0.017 0.000 1.135 162 R CA 2.003 58.095 56.100 -0.013 0.000 0.967 162 R CB -0.325 29.970 30.300 -0.009 0.000 0.861 162 R HN 0.820 nan 8.270 nan 0.000 0.442 163 E N 0.114 120.304 120.200 -0.017 0.000 2.107 163 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 163 E C 1.841 178.422 176.600 -0.031 0.000 0.982 163 E CA 1.264 57.651 56.400 -0.021 0.000 0.809 163 E CB -0.182 29.508 29.700 -0.017 0.000 0.756 163 E HN 0.453 nan 8.360 nan 0.000 0.459 164 A N 1.122 123.924 122.820 -0.029 0.000 1.933 164 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 164 A C 2.021 179.570 177.584 -0.058 0.000 1.175 164 A CA 1.516 53.529 52.037 -0.039 0.000 0.628 164 A CB -0.333 18.655 19.000 -0.021 0.000 0.814 164 A HN 0.080 nan 8.150 nan 0.000 0.444 165 R N -0.603 119.870 120.500 -0.044 0.000 2.062 165 R HA 0.032 4.372 4.340 -0.000 0.000 0.229 165 R C 2.034 178.297 176.300 -0.062 0.000 1.128 165 R CA 1.346 57.415 56.100 -0.051 0.000 0.960 165 R CB -0.536 29.745 30.300 -0.032 0.000 0.855 165 R HN 0.496 nan 8.270 nan 0.000 0.432 166 L N 0.475 121.670 121.223 -0.046 0.000 2.131 166 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 166 L C 2.620 179.455 176.870 -0.059 0.000 1.092 166 L CA 1.052 55.867 54.840 -0.041 0.000 0.759 166 L CB -0.603 41.440 42.059 -0.026 0.000 0.903 166 L HN 0.250 nan 8.230 nan 0.000 0.435 167 A N 0.047 122.821 122.820 -0.076 0.000 2.019 167 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 167 A C 2.072 179.567 177.584 -0.148 0.000 1.164 167 A CA 1.749 53.728 52.037 -0.096 0.000 0.644 167 A CB -0.571 18.372 19.000 -0.094 0.000 0.805 167 A HN 0.364 nan 8.150 nan 0.000 0.449 168 V N -4.251 115.544 119.914 -0.198 0.000 3.621 168 V HA 0.645 4.765 4.120 -0.000 0.000 0.285 168 V C 0.843 176.837 176.094 -0.166 0.000 1.346 168 V CA -0.038 62.089 62.300 -0.289 0.000 1.104 168 V CB -0.946 30.525 31.823 -0.587 0.000 0.913 168 V HN 0.535 nan 8.190 nan 0.000 0.432 169 A N 0.674 123.436 122.820 -0.096 0.000 2.363 169 A HA 0.453 4.773 4.320 -0.000 0.000 0.270 169 A C 0.847 178.419 177.584 -0.020 0.000 1.121 169 A CA 0.058 52.068 52.037 -0.045 0.000 0.800 169 A CB 0.320 19.307 19.000 -0.021 0.000 1.052 169 A HN 0.401 nan 8.150 nan 0.000 0.493 170 D N 0.472 120.875 120.400 0.005 0.000 2.201 170 D HA 0.024 4.663 4.640 -0.000 0.000 0.209 170 D C -0.348 175.999 176.300 0.078 0.000 0.961 170 D CA 1.126 55.151 54.000 0.042 0.000 0.861 170 D CB 0.299 41.131 40.800 0.053 0.000 0.997 170 D HN 0.624 nan 8.370 nan 0.000 0.486 171 D N 0.167 120.625 120.400 0.096 0.000 2.527 171 D HA 0.401 5.041 4.640 -0.000 0.000 0.233 171 D C -0.563 175.789 176.300 0.088 0.000 1.063 171 D CA -0.530 53.540 54.000 0.117 0.000 0.880 171 D CB 3.375 44.296 40.800 0.202 0.000 1.457 171 D HN -0.275 nan 8.370 nan 0.000 0.475 172 V N 1.693 121.653 119.914 0.075 0.000 2.577 172 V HA 0.408 4.528 4.120 -0.000 0.000 0.303 172 V C -0.318 175.816 176.094 0.066 0.000 1.042 172 V CA -0.835 61.501 62.300 0.059 0.000 0.872 172 V CB 2.223 34.066 31.823 0.034 0.000 0.998 172 V HN 0.482 nan 8.190 nan 0.000 0.423 173 I N 3.555 124.171 120.570 0.076 0.000 2.362 173 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 173 I C -0.135 176.013 176.117 0.051 0.000 0.994 173 I CA -0.238 61.105 61.300 0.073 0.000 1.158 173 I CB 1.207 39.274 38.000 0.111 0.000 1.315 173 I HN 0.729 nan 8.210 nan 0.000 0.451 174 D N 5.699 126.121 120.400 0.036 0.000 2.383 174 D HA -0.008 4.632 4.640 -0.000 0.000 0.252 174 D C -0.413 175.903 176.300 0.026 0.000 1.166 174 D CA 0.231 54.246 54.000 0.026 0.000 0.879 174 D CB 0.850 41.660 40.800 0.017 0.000 1.164 174 D HN 0.580 nan 8.370 nan 0.000 0.462 175 N N 3.587 122.302 118.700 0.025 0.000 2.541 175 N HA 0.088 4.828 4.740 -0.000 0.000 0.297 175 N C 0.269 175.789 175.510 0.016 0.000 1.503 175 N CA -0.424 52.639 53.050 0.023 0.000 0.919 175 N CB 0.001 38.506 38.487 0.030 0.000 1.305 175 N HN 0.314 nan 8.380 nan 0.000 0.501 176 N N -1.073 117.634 118.700 0.013 0.000 2.300 176 N HA 0.010 4.750 4.740 -0.000 0.000 0.179 176 N C 0.979 176.494 175.510 0.008 0.000 1.016 176 N CA 0.671 53.727 53.050 0.009 0.000 0.876 176 N CB 0.326 38.818 38.487 0.008 0.000 0.979 176 N HN 0.364 nan 8.380 nan 0.000 0.432 177 G N 0.038 108.843 108.800 0.007 0.000 2.714 177 G HA2 0.560 4.519 3.960 -0.000 0.000 0.197 177 G HA3 0.560 4.519 3.960 -0.000 0.000 0.197 177 G C -0.466 174.437 174.900 0.005 0.000 1.449 177 G CA 0.002 45.104 45.100 0.005 0.000 1.065 177 G HN 0.241 nan 8.290 nan 0.000 0.575 178 A N 0.037 122.859 122.820 0.002 0.000 2.351 178 A HA 0.564 4.884 4.320 -0.000 0.000 0.257 178 A C -0.612 176.972 177.584 0.001 0.000 1.087 178 A CA -0.732 51.306 52.037 0.001 0.000 0.798 178 A CB 0.412 19.412 19.000 -0.001 0.000 1.033 178 A HN 0.353 nan 8.150 nan 0.000 0.488 179 P HA -0.224 nan 4.420 nan 0.000 0.218 179 P C 0.649 177.943 177.300 -0.009 0.000 1.154 179 P CA 1.905 65.004 63.100 -0.001 0.000 0.872 179 P CB 0.115 31.815 31.700 -0.001 0.000 0.790 180 D N -0.827 119.566 120.400 -0.011 0.000 2.310 180 D HA -0.042 4.598 4.640 -0.000 0.000 0.212 180 D C 1.874 178.163 176.300 -0.018 0.000 0.965 180 D CA 0.882 54.871 54.000 -0.018 0.000 0.879 180 D CB -0.587 40.203 40.800 -0.017 0.000 0.921 180 D HN 0.031 nan 8.370 nan 0.000 0.510 181 A N 0.366 123.179 122.820 -0.012 0.000 2.125 181 A HA -0.096 4.223 4.320 -0.000 0.000 0.219 181 A C 2.158 179.735 177.584 -0.012 0.000 1.156 181 A CA 1.052 53.083 52.037 -0.010 0.000 0.671 181 A CB -0.947 18.051 19.000 -0.004 0.000 0.794 181 A HN 0.563 nan 8.150 nan 0.000 0.459 182 I N -4.236 116.325 120.570 -0.015 0.000 3.578 182 I HA 0.243 4.413 4.170 -0.000 0.000 0.295 182 I C 2.035 178.126 176.117 -0.043 0.000 1.280 182 I CA 0.769 62.059 61.300 -0.017 0.000 1.347 182 I CB -0.242 37.755 38.000 -0.005 0.000 1.051 182 I HN 0.105 nan 8.210 nan 0.000 0.460 183 A N 1.365 124.154 122.820 -0.050 0.000 1.933 183 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 183 A C 2.545 180.089 177.584 -0.068 0.000 1.175 183 A CA 2.122 54.116 52.037 -0.073 0.000 0.628 183 A CB -0.909 18.056 19.000 -0.058 0.000 0.814 183 A HN 0.556 nan 8.150 nan 0.000 0.444 184 S N -0.205 115.468 115.700 -0.044 0.000 2.348 184 S HA -0.203 4.267 4.470 -0.000 0.000 0.221 184 S C 1.724 176.302 174.600 -0.037 0.000 1.033 184 S CA 1.731 59.910 58.200 -0.036 0.000 1.010 184 S CB -0.540 62.645 63.200 -0.024 0.000 0.891 184 S HN 0.580 nan 8.310 nan 0.000 0.442 185 D N 0.702 121.084 120.400 -0.029 0.000 2.117 185 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 185 D C 2.160 178.439 176.300 -0.036 0.000 0.987 185 D CA 1.224 55.214 54.000 -0.017 0.000 0.829 185 D CB -0.620 40.187 40.800 0.012 0.000 0.961 185 D HN 0.315 nan 8.370 nan 0.000 0.460 186 V N 1.645 121.501 119.914 -0.096 0.000 2.343 186 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 186 V C 2.580 178.555 176.094 -0.198 0.000 1.051 186 V CA 1.825 63.969 62.300 -0.260 0.000 1.036 186 V CB -0.749 30.803 31.823 -0.453 0.000 0.654 186 V HN 0.178 nan 8.190 nan 0.000 0.451 187 A N -0.298 122.452 122.820 -0.116 0.000 1.883 187 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 187 A C 2.390 179.980 177.584 0.011 0.000 1.186 187 A CA 1.932 53.949 52.037 -0.033 0.000 0.624 187 A CB -0.521 18.463 19.000 -0.028 0.000 0.822 187 A HN 0.488 nan 8.150 nan 0.000 0.444 188 R N -0.779 119.708 120.500 -0.022 0.000 2.081 188 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 188 R C 2.132 178.399 176.300 -0.056 0.000 1.131 188 R CA 1.447 57.527 56.100 -0.033 0.000 0.960 188 R CB -0.504 29.769 30.300 -0.045 0.000 0.856 188 R HN 0.527 nan 8.270 nan 0.000 0.436 189 L N -0.837 120.336 121.223 -0.083 0.000 2.046 189 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 189 L C 2.562 179.204 176.870 -0.379 0.000 1.077 189 L CA 1.442 56.091 54.840 -0.319 0.000 0.747 189 L CB -0.565 41.407 42.059 -0.145 0.000 0.896 189 L HN 0.267 nan 8.230 nan 0.000 0.432 190 H N 0.206 119.276 119.070 0.001 0.000 2.321 190 H HA -0.157 4.398 4.556 -0.001 0.000 0.300 190 H C 2.105 177.520 175.328 0.145 0.000 1.087 190 H CA 1.654 57.861 56.048 0.264 0.000 1.319 190 H CB 0.010 29.926 29.762 0.257 0.000 1.379 190 H HN 0.272 nan 8.280 nan 0.000 0.501 191 A N -0.121 122.694 122.820 -0.010 0.000 1.902 191 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 191 A C 2.394 179.965 177.584 -0.022 0.000 1.181 191 A CA 1.790 53.789 52.037 -0.063 0.000 0.623 191 A CB -1.179 17.814 19.000 -0.012 0.000 0.818 191 A HN 0.793 nan 8.150 nan 0.000 0.443 192 H N -2.314 116.660 119.070 -0.161 0.000 2.321 192 H HA -0.192 4.364 4.556 -0.001 0.000 0.300 192 H C 1.927 177.197 175.328 -0.096 0.000 1.087 192 H CA 1.813 57.773 56.048 -0.147 0.000 1.319 192 H CB -0.056 29.593 29.762 -0.189 0.000 1.379 192 H HN 0.544 nan 8.280 nan 0.000 0.501 193 Y N 0.773 120.930 120.300 -0.238 0.000 2.224 193 Y HA -0.180 4.369 4.550 -0.001 0.000 0.289 193 Y C 2.751 178.350 175.900 -0.502 0.000 1.146 193 Y CA 0.633 58.376 58.100 -0.596 0.000 1.182 193 Y CB -0.815 37.015 38.460 -1.050 0.000 0.983 193 Y HN 0.214 nan 8.280 nan 0.000 0.524 194 L N -0.403 120.782 121.223 -0.062 0.000 2.046 194 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 194 L C 2.474 179.311 176.870 -0.054 0.000 1.077 194 L CA 1.413 56.266 54.840 0.021 0.000 0.747 194 L CB -0.640 41.392 42.059 -0.045 0.000 0.896 194 L HN 0.250 nan 8.230 nan 0.000 0.432 195 Q N -0.077 119.685 119.800 -0.063 0.000 2.050 195 Q HA -0.205 4.134 4.340 -0.000 0.000 0.202 195 Q C 2.406 178.336 176.000 -0.116 0.000 0.980 195 Q CA 1.382 57.159 55.803 -0.043 0.000 0.840 195 Q CB -0.258 28.497 28.738 0.028 0.000 0.898 195 Q HN 0.510 nan 8.270 nan 0.000 0.424 196 L N 0.310 121.379 121.223 -0.256 0.000 2.042 196 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 196 L C 2.546 179.058 176.870 -0.598 0.000 1.076 196 L CA 1.175 55.748 54.840 -0.446 0.000 0.749 196 L CB -0.618 41.039 42.059 -0.670 0.000 0.893 196 L HN 0.213 nan 8.230 nan 0.000 0.432 197 A N -0.249 122.159 122.820 -0.687 0.000 1.933 197 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 197 A C 2.519 180.153 177.584 0.084 0.000 1.175 197 A CA 1.877 53.664 52.037 -0.416 0.000 0.628 197 A CB -0.657 18.253 19.000 -0.151 0.000 0.814 197 A HN 0.523 nan 8.150 nan 0.000 0.444 198 S N 0.119 115.827 115.700 0.015 0.000 2.428 198 S HA -0.200 4.270 4.470 -0.000 0.000 0.230 198 S C 1.860 176.492 174.600 0.054 0.000 1.014 198 S CA 1.258 59.490 58.200 0.054 0.000 0.957 198 S CB -0.396 62.819 63.200 0.024 0.000 0.784 198 S HN 0.822 nan 8.310 nan 0.000 0.499 199 Q N 0.170 120.000 119.800 0.049 0.000 2.352 199 Q HA 0.168 4.508 4.340 -0.000 0.000 0.212 199 Q C 1.801 177.843 176.000 0.070 0.000 0.888 199 Q CA 0.082 55.908 55.803 0.039 0.000 0.934 199 Q CB -0.642 28.111 28.738 0.025 0.000 1.093 199 Q HN 0.727 nan 8.270 nan 0.000 0.523 200 F N 0.094 120.006 119.950 -0.063 0.000 2.234 200 F HA -0.037 4.490 4.527 0.001 0.000 0.299 200 F C 1.606 177.428 175.800 0.037 0.000 1.087 200 F CA 0.594 58.595 58.000 0.003 0.000 1.340 200 F CB -0.384 38.657 39.000 0.068 0.000 1.031 200 F HN -0.138 nan 8.300 nan 0.000 0.500 201 V N 0.383 119.846 119.914 -0.751 0.000 2.427 201 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 201 V C 2.032 177.974 176.094 -0.255 0.000 1.051 201 V CA 2.126 64.042 62.300 -0.640 0.000 1.048 201 V CB -0.635 30.839 31.823 -0.581 0.000 0.666 201 V HN 0.526 nan 8.190 nan 0.000 0.456 202 S N -1.833 113.774 115.700 -0.155 0.000 2.523 202 S HA 0.128 4.598 4.470 -0.000 0.000 0.217 202 S C 0.793 175.371 174.600 -0.037 0.000 0.996 202 S CA -0.309 57.843 58.200 -0.080 0.000 0.921 202 S CB 0.082 63.244 63.200 -0.063 0.000 0.829 202 S HN 0.543 nan 8.310 nan 0.000 0.495 203 Q N 2.501 122.291 119.800 -0.017 0.000 2.264 203 Q HA 0.029 4.369 4.340 -0.000 0.000 0.296 203 Q C 0.856 176.867 176.000 0.018 0.000 1.103 203 Q CA 0.420 56.234 55.803 0.018 0.000 0.967 203 Q CB 0.445 29.218 28.738 0.058 0.000 1.090 203 Q HN 0.265 nan 8.270 nan 0.000 0.379 204 E N 2.994 123.202 120.200 0.014 0.000 2.033 204 E HA -0.016 4.334 4.350 -0.000 0.000 0.189 204 E C -0.370 176.243 176.600 0.021 0.000 0.979 204 E CA 1.079 57.486 56.400 0.012 0.000 0.802 204 E CB 0.421 30.126 29.700 0.008 0.000 0.763 204 E HN 0.366 nan 8.360 nan 0.000 0.449 205 K N 1.457 121.872 120.400 0.025 0.000 2.206 205 K HA 0.379 4.698 4.320 -0.000 0.000 0.264 205 K C -2.469 174.156 176.600 0.041 0.000 0.967 205 K CA -2.522 53.783 56.287 0.029 0.000 0.844 205 K CB 0.960 33.475 32.500 0.025 0.000 1.099 205 K HN -0.005 nan 8.250 nan 0.000 0.441 206 P HA 0.010 nan 4.420 nan 0.000 0.272 206 P C -0.177 177.157 177.300 0.057 0.000 1.240 206 P CA -0.237 62.898 63.100 0.058 0.000 0.791 206 P CB 0.349 32.081 31.700 0.054 0.000 0.978 207 E N 0.000 120.241 120.200 0.069 0.000 2.725 207 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 207 E CA 0.000 56.443 56.400 0.071 0.000 0.976 207 E CB 0.000 29.739 29.700 0.065 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440