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 3e1a_1_O DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.844 174.900 -0.093 0.000 0.946 1 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 2 Q N 0.046 119.796 119.800 -0.083 0.000 2.351 2 Q HA 0.531 4.871 4.340 -0.000 0.000 0.273 2 Q C 0.137 176.112 176.000 -0.041 0.000 1.077 2 Q CA -0.977 54.784 55.803 -0.070 0.000 0.843 2 Q CB 2.218 30.907 28.738 -0.081 0.000 1.367 2 Q HN -0.106 nan 8.270 nan 0.000 0.449 3 K N 0.013 120.405 120.400 -0.013 0.000 2.276 3 K HA 0.123 4.443 4.320 -0.000 0.000 0.198 3 K C -0.117 176.537 176.600 0.089 0.000 1.052 3 K CA 0.273 56.638 56.287 0.129 0.000 0.984 3 K CB 0.417 32.968 32.500 0.086 0.000 0.836 3 K HN 0.535 nan 8.250 nan 0.000 0.490 4 V N 3.608 123.423 119.914 -0.165 0.000 4.511 4 V HA -0.228 3.892 4.120 -0.000 0.000 0.437 4 V C -0.348 175.646 176.094 -0.167 0.000 0.684 4 V CA 0.447 62.641 62.300 -0.177 0.000 1.739 4 V CB -2.087 29.691 31.823 -0.075 0.000 2.089 4 V HN 0.414 nan 8.190 nan 0.000 0.487 5 H N 6.382 125.353 119.070 -0.165 0.000 3.184 5 H HA 0.137 4.692 4.556 -0.000 0.000 0.274 5 H C -1.213 174.204 175.328 0.149 0.000 0.962 5 H CA -0.939 55.017 56.048 -0.153 0.000 1.441 5 H CB 0.540 30.230 29.762 -0.120 0.000 1.518 5 H HN 0.436 nan 8.280 nan 0.000 0.539 6 P HA -0.105 nan 4.420 nan 0.000 0.217 6 P C -0.186 177.186 177.300 0.120 0.000 1.151 6 P CA 0.751 63.979 63.100 0.213 0.000 0.828 6 P CB 0.377 32.200 31.700 0.204 0.000 0.788 7 N N -1.017 117.766 118.700 0.139 0.000 2.326 7 N HA 0.323 5.063 4.740 -0.000 0.000 0.239 7 N C 1.615 177.142 175.510 0.029 0.000 1.301 7 N CA 1.335 54.427 53.050 0.069 0.000 0.909 7 N CB -0.486 38.060 38.487 0.098 0.000 1.156 7 N HN 0.136 nan 8.380 nan 0.000 0.462 8 G N 0.378 109.166 108.800 -0.020 0.000 3.078 8 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.227 8 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.227 8 G C 0.928 175.818 174.900 -0.017 0.000 1.306 8 G CA 0.576 45.654 45.100 -0.036 0.000 0.841 8 G HN 0.602 nan 8.290 nan 0.000 0.530 9 I N 2.302 122.881 120.570 0.014 0.000 3.083 9 I HA 0.091 4.261 4.170 -0.000 0.000 0.273 9 I C 1.866 177.974 176.117 -0.015 0.000 1.297 9 I CA 1.825 63.141 61.300 0.026 0.000 1.452 9 I CB -0.090 37.964 38.000 0.090 0.000 1.078 9 I HN 0.551 nan 8.210 nan 0.000 0.484 10 R N -1.158 119.314 120.500 -0.046 0.000 2.559 10 R HA 0.208 4.548 4.340 -0.000 0.000 0.448 10 R C 0.821 177.045 176.300 -0.126 0.000 0.953 10 R CA -0.294 55.760 56.100 -0.078 0.000 1.086 10 R CB -0.882 29.368 30.300 -0.084 0.000 1.491 10 R HN 0.173 nan 8.270 nan 0.000 0.597 11 L N 0.521 121.652 121.223 -0.152 0.000 2.123 11 L HA -0.190 4.150 4.340 -0.000 0.000 0.217 11 L C 2.291 178.917 176.870 -0.407 0.000 1.081 11 L CA 2.085 56.744 54.840 -0.302 0.000 0.772 11 L CB -0.427 41.439 42.059 -0.321 0.000 0.890 11 L HN 0.596 nan 8.230 nan 0.000 0.437 12 G N -0.583 108.056 108.800 -0.268 0.000 2.813 12 G HA2 0.141 4.101 3.960 -0.000 0.000 0.209 12 G HA3 0.141 4.101 3.960 -0.000 0.000 0.209 12 G C 0.767 175.555 174.900 -0.187 0.000 1.150 12 G CA -0.132 44.822 45.100 -0.244 0.000 0.785 12 G HN 0.320 nan 8.290 nan 0.000 0.535 13 I N 1.264 121.736 120.570 -0.163 0.000 2.557 13 I HA 0.189 4.359 4.170 -0.000 0.000 0.277 13 I C 0.596 176.644 176.117 -0.115 0.000 1.106 13 I CA -0.644 60.587 61.300 -0.115 0.000 1.180 13 I CB 1.445 39.393 38.000 -0.087 0.000 1.392 13 I HN -0.082 nan 8.210 nan 0.000 0.506 14 V N 2.146 121.988 119.914 -0.120 0.000 1.641 14 V HA -0.308 3.812 4.120 -0.000 0.000 0.051 14 V C 0.605 176.624 176.094 -0.124 0.000 0.896 14 V CA 1.485 63.721 62.300 -0.108 0.000 1.748 14 V CB -1.628 30.148 31.823 -0.078 0.000 1.701 14 V HN 0.733 nan 8.190 nan 0.000 0.822 15 K N 1.056 121.363 120.400 -0.155 0.000 2.533 15 K HA 0.416 4.736 4.320 -0.000 0.000 0.207 15 K C -2.323 174.124 176.600 -0.255 0.000 1.052 15 K CA -1.701 54.492 56.287 -0.157 0.000 1.030 15 K CB 1.132 33.565 32.500 -0.111 0.000 1.522 15 K HN 0.421 nan 8.250 nan 0.000 0.543 16 P HA 0.021 nan 4.420 nan 0.000 0.271 16 P C 0.326 177.500 177.300 -0.211 0.000 1.244 16 P CA -0.186 62.646 63.100 -0.447 0.000 0.793 16 P CB 0.614 32.157 31.700 -0.261 0.000 0.984 17 W N 0.806 122.093 121.300 -0.021 0.000 2.093 17 W HA 0.039 4.699 4.660 -0.000 0.000 0.352 17 W C 1.660 178.168 176.519 -0.019 0.000 1.294 17 W CA -0.504 56.827 57.345 -0.023 0.000 1.290 17 W CB -0.393 29.054 29.460 -0.022 0.000 1.149 17 W HN 0.435 nan 8.180 nan 0.000 0.606 18 N N 0.336 119.180 118.700 0.239 0.000 2.376 18 N HA -0.114 4.626 4.740 -0.000 0.000 0.177 18 N C -0.035 175.569 175.510 0.157 0.000 1.024 18 N CA 0.712 53.852 53.050 0.150 0.000 0.893 18 N CB 0.059 38.604 38.487 0.096 0.000 0.980 18 N HN 0.302 nan 8.380 nan 0.000 0.439 19 S N -1.813 113.976 115.700 0.149 0.000 2.562 19 S HA 0.367 4.837 4.470 -0.000 0.000 0.274 19 S C -1.263 173.208 174.600 -0.216 0.000 1.160 19 S CA -0.796 57.436 58.200 0.053 0.000 0.933 19 S CB 1.628 64.901 63.200 0.122 0.000 1.100 19 S HN 0.085 nan 8.310 nan 0.000 0.468 20 T N 5.337 119.675 114.554 -0.361 0.000 2.963 20 T HA 0.638 4.988 4.350 -0.000 0.000 0.328 20 T C -1.041 173.524 174.700 -0.225 0.000 1.048 20 T CA -0.379 61.330 62.100 -0.652 0.000 1.033 20 T CB -0.067 67.859 68.868 -1.571 0.000 1.010 20 T HN 0.792 nan 8.240 nan 0.000 0.469 21 W N 3.987 125.187 121.300 -0.167 0.000 3.047 21 W HA 0.741 5.401 4.660 -0.000 0.000 0.341 21 W C -2.394 174.159 176.519 0.058 0.000 1.225 21 W CA -1.777 55.526 57.345 -0.070 0.000 1.150 21 W CB 1.024 30.422 29.460 -0.103 0.000 1.470 21 W HN 0.482 nan 8.180 nan 0.000 0.578 22 F N 2.564 122.716 119.950 0.336 0.000 2.577 22 F HA 0.701 5.228 4.527 -0.000 0.000 0.344 22 F C -1.209 174.722 175.800 0.218 0.000 1.145 22 F CA -1.208 56.928 58.000 0.227 0.000 0.996 22 F CB 0.715 39.779 39.000 0.107 0.000 1.248 22 F HN 0.533 nan 8.300 nan 0.000 0.447 23 A N 5.434 128.204 122.820 -0.083 0.000 2.331 23 A HA 0.502 4.822 4.320 -0.000 0.000 0.320 23 A C -0.327 177.179 177.584 -0.130 0.000 1.138 23 A CA -0.822 51.078 52.037 -0.230 0.000 0.790 23 A CB 0.646 19.577 19.000 -0.114 0.000 1.206 23 A HN 0.752 nan 8.150 nan 0.000 0.470 24 N N 0.700 119.219 118.700 -0.301 0.000 2.263 24 N HA 0.077 4.817 4.740 -0.000 0.000 0.239 24 N C 1.513 177.077 175.510 0.089 0.000 1.317 24 N CA 0.942 53.958 53.050 -0.056 0.000 0.909 24 N CB 0.375 38.803 38.487 -0.098 0.000 1.171 24 N HN 0.687 nan 8.380 nan 0.000 0.492 25 T N 1.062 115.666 114.554 0.083 0.000 2.453 25 T HA -0.326 4.024 4.350 -0.000 0.000 0.218 25 T C 1.591 176.335 174.700 0.072 0.000 1.437 25 T CA 2.534 64.673 62.100 0.066 0.000 1.049 25 T CB -0.392 68.504 68.868 0.046 0.000 0.804 25 T HN 0.631 nan 8.240 nan 0.000 0.463 26 K N 1.033 121.468 120.400 0.058 0.000 2.308 26 K HA 0.023 4.343 4.320 -0.000 0.000 0.197 26 K C 2.174 178.813 176.600 0.065 0.000 1.049 26 K CA 0.852 57.170 56.287 0.053 0.000 0.991 26 K CB 0.165 32.680 32.500 0.026 0.000 0.836 26 K HN 0.669 nan 8.250 nan 0.000 0.500 27 E N -0.541 119.690 120.200 0.052 0.000 2.502 27 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 27 E C 1.249 177.862 176.600 0.021 0.000 1.062 27 E CA -0.041 56.362 56.400 0.005 0.000 0.867 27 E CB -0.187 29.474 29.700 -0.064 0.000 0.888 27 E HN 0.198 nan 8.360 nan 0.000 0.510 28 F N 1.960 121.918 119.950 0.014 0.000 2.146 28 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 28 F C 2.428 178.272 175.800 0.074 0.000 1.096 28 F CA 1.296 59.349 58.000 0.088 0.000 1.275 28 F CB -0.149 38.918 39.000 0.111 0.000 1.008 28 F HN 0.176 nan 8.300 nan 0.000 0.480 29 A N 0.857 123.819 122.820 0.237 0.000 1.851 29 A HA -0.304 4.016 4.320 -0.000 0.000 0.216 29 A C 1.767 179.387 177.584 0.060 0.000 1.195 29 A CA 2.272 54.411 52.037 0.170 0.000 0.622 29 A CB -1.369 17.697 19.000 0.111 0.000 0.831 29 A HN 0.558 nan 8.150 nan 0.000 0.444 30 D N -0.749 119.643 120.400 -0.014 0.000 2.219 30 D HA -0.150 4.489 4.640 -0.000 0.000 0.205 30 D C 1.518 177.736 176.300 -0.137 0.000 0.970 30 D CA 1.184 55.149 54.000 -0.058 0.000 0.851 30 D CB -0.409 40.350 40.800 -0.068 0.000 0.943 30 D HN 0.414 nan 8.370 nan 0.000 0.488 31 N N 0.292 118.836 118.700 -0.259 0.000 2.006 31 N HA -0.151 4.589 4.740 -0.000 0.000 0.196 31 N C 1.828 177.125 175.510 -0.355 0.000 1.057 31 N CA 1.108 53.846 53.050 -0.521 0.000 0.853 31 N CB -0.663 37.241 38.487 -0.972 0.000 1.051 31 N HN 0.185 nan 8.380 nan 0.000 0.423 32 L N 2.036 123.189 121.223 -0.117 0.000 2.010 32 L HA -0.283 4.057 4.340 -0.000 0.000 0.219 32 L C 2.047 179.015 176.870 0.163 0.000 1.077 32 L CA 2.167 57.148 54.840 0.236 0.000 0.773 32 L CB -1.140 41.175 42.059 0.426 0.000 0.892 32 L HN 0.243 nan 8.230 nan 0.000 0.436 33 D N -1.154 119.305 120.400 0.098 0.000 2.126 33 D HA -0.267 4.373 4.640 -0.000 0.000 0.190 33 D C 2.240 178.596 176.300 0.093 0.000 1.001 33 D CA 2.093 56.143 54.000 0.084 0.000 0.841 33 D CB -0.314 40.510 40.800 0.040 0.000 0.949 33 D HN 0.592 nan 8.370 nan 0.000 0.446 34 S N -0.938 114.775 115.700 0.021 0.000 2.442 34 S HA -0.197 4.273 4.470 -0.000 0.000 0.236 34 S C 1.857 176.482 174.600 0.040 0.000 1.007 34 S CA 1.299 59.502 58.200 0.006 0.000 0.965 34 S CB -0.345 62.806 63.200 -0.082 0.000 0.773 34 S HN 0.330 nan 8.310 nan 0.000 0.504 35 D N -0.304 120.140 120.400 0.073 0.000 2.269 35 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 35 D C 1.338 177.746 176.300 0.180 0.000 0.963 35 D CA 0.589 54.671 54.000 0.137 0.000 0.864 35 D CB -0.080 40.879 40.800 0.265 0.000 0.936 35 D HN 0.503 nan 8.370 nan 0.000 0.505 36 F N 1.501 121.498 119.950 0.078 0.000 2.187 36 F HA 0.015 4.541 4.527 -0.000 0.000 0.295 36 F C 2.281 178.117 175.800 0.059 0.000 1.091 36 F CA 0.938 58.980 58.000 0.069 0.000 1.308 36 F CB 0.194 39.233 39.000 0.064 0.000 1.030 36 F HN -0.225 nan 8.300 nan 0.000 0.487 37 K N -0.045 120.472 120.400 0.195 0.000 2.007 37 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 37 K C 2.077 178.717 176.600 0.066 0.000 1.047 37 K CA 1.697 58.067 56.287 0.138 0.000 0.937 37 K CB -0.669 31.907 32.500 0.127 0.000 0.718 37 K HN 0.295 nan 8.250 nan 0.000 0.438 38 V N 0.215 120.161 119.914 0.052 0.000 2.392 38 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 38 V C 2.319 178.446 176.094 0.055 0.000 1.059 38 V CA 1.694 64.040 62.300 0.076 0.000 1.051 38 V CB -0.725 31.124 31.823 0.044 0.000 0.658 38 V HN 0.259 nan 8.190 nan 0.000 0.455 39 R N -0.178 120.307 120.500 -0.026 0.000 2.080 39 R HA -0.234 4.106 4.340 -0.000 0.000 0.236 39 R C 2.593 178.800 176.300 -0.155 0.000 1.137 39 R CA 2.189 58.229 56.100 -0.101 0.000 0.943 39 R CB -0.657 29.554 30.300 -0.148 0.000 0.846 39 R HN 0.682 nan 8.270 nan 0.000 0.431 40 Q N 0.207 119.871 119.800 -0.227 0.000 2.012 40 Q HA -0.289 4.050 4.340 -0.000 0.000 0.211 40 Q C 1.911 177.889 176.000 -0.037 0.000 1.009 40 Q CA 2.447 58.154 55.803 -0.160 0.000 0.866 40 Q CB -0.842 27.841 28.738 -0.093 0.000 0.945 40 Q HN 0.590 nan 8.270 nan 0.000 0.414 41 Y N 0.623 120.884 120.300 -0.064 0.000 2.097 41 Y HA -0.255 4.294 4.550 -0.000 0.000 0.282 41 Y C 2.386 178.264 175.900 -0.037 0.000 1.152 41 Y CA 1.974 60.052 58.100 -0.037 0.000 1.136 41 Y CB -0.392 38.052 38.460 -0.026 0.000 0.975 41 Y HN 0.138 nan 8.280 nan 0.000 0.498 42 L N -0.684 120.388 121.223 -0.252 0.000 2.012 42 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 42 L C 2.743 179.469 176.870 -0.239 0.000 1.073 42 L CA 2.134 56.806 54.840 -0.280 0.000 0.748 42 L CB -0.950 41.052 42.059 -0.095 0.000 0.891 42 L HN 0.298 nan 8.230 nan 0.000 0.431 43 T N -0.211 114.245 114.554 -0.164 0.000 2.867 43 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 43 T C 1.792 176.417 174.700 -0.126 0.000 1.057 43 T CA 1.663 63.690 62.100 -0.122 0.000 1.136 43 T CB -0.005 68.806 68.868 -0.095 0.000 0.874 43 T HN 0.463 nan 8.240 nan 0.000 0.466 44 K N 0.042 120.351 120.400 -0.153 0.000 2.243 44 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 44 K C 2.057 178.559 176.600 -0.164 0.000 1.051 44 K CA 0.788 56.998 56.287 -0.128 0.000 0.970 44 K CB -0.030 32.419 32.500 -0.085 0.000 0.755 44 K HN 0.154 nan 8.250 nan 0.000 0.465 45 E N 1.225 121.254 120.200 -0.285 0.000 2.058 45 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 45 E C 1.928 178.436 176.600 -0.153 0.000 0.997 45 E CA 1.175 57.423 56.400 -0.252 0.000 0.801 45 E CB -0.188 29.278 29.700 -0.391 0.000 0.746 45 E HN 0.274 nan 8.360 nan 0.000 0.450 46 L N 0.390 121.531 121.223 -0.138 0.000 2.341 46 L HA 0.083 4.423 4.340 -0.000 0.000 0.214 46 L C 2.224 179.057 176.870 -0.060 0.000 1.115 46 L CA 0.884 55.672 54.840 -0.087 0.000 0.820 46 L CB -0.697 41.316 42.059 -0.076 0.000 0.944 46 L HN 0.002 nan 8.230 nan 0.000 0.452 47 A N 0.704 123.487 122.820 -0.062 0.000 2.093 47 A HA -0.284 4.036 4.320 -0.000 0.000 0.222 47 A C 2.176 179.741 177.584 -0.032 0.000 1.162 47 A CA 1.976 53.987 52.037 -0.044 0.000 0.655 47 A CB -0.708 18.266 19.000 -0.043 0.000 0.805 47 A HN 0.611 nan 8.150 nan 0.000 0.461 48 K N -1.233 119.147 120.400 -0.033 0.000 2.519 48 K HA 0.147 4.467 4.320 -0.000 0.000 0.196 48 K C 0.698 177.286 176.600 -0.020 0.000 1.041 48 K CA 1.253 57.525 56.287 -0.025 0.000 0.954 48 K CB -0.264 32.220 32.500 -0.025 0.000 0.774 48 K HN 0.581 nan 8.250 nan 0.000 0.480 49 A N 0.538 123.345 122.820 -0.022 0.000 2.536 49 A HA 0.223 4.542 4.320 -0.000 0.000 0.220 49 A C 0.146 177.721 177.584 -0.015 0.000 0.949 49 A CA 0.095 52.122 52.037 -0.016 0.000 1.224 49 A CB 0.084 19.076 19.000 -0.015 0.000 1.202 49 A HN 0.246 nan 8.150 nan 0.000 0.448 50 S N -1.609 114.078 115.700 -0.021 0.000 2.759 50 S HA -0.179 4.291 4.470 -0.000 0.000 0.634 50 S C 0.066 174.656 174.600 -0.017 0.000 3.195 50 S CA 1.183 59.370 58.200 -0.023 0.000 3.412 50 S CB -0.558 62.631 63.200 -0.019 0.000 0.333 50 S HN 1.924 nan 8.310 nan 0.000 1.789 51 V N 1.770 121.676 119.914 -0.015 0.000 2.509 51 V HA 0.588 4.708 4.120 -0.000 0.000 0.289 51 V C 0.686 176.780 176.094 0.000 0.000 1.026 51 V CA 0.539 62.839 62.300 0.000 0.000 0.872 51 V CB 1.118 32.933 31.823 -0.014 0.000 1.017 51 V HN 1.047 nan 8.190 nan 0.000 0.436 52 S N 6.607 122.318 115.700 0.018 0.000 2.357 52 S HA 0.240 4.710 4.470 -0.000 0.000 0.221 52 S C 0.919 175.488 174.600 -0.052 0.000 1.031 52 S CA 0.797 58.987 58.200 -0.015 0.000 0.982 52 S CB 0.102 63.301 63.200 -0.001 0.000 0.853 52 S HN 0.741 nan 8.310 nan 0.000 0.458 53 R N 0.178 120.645 120.500 -0.055 0.000 2.513 53 R HA 0.532 4.872 4.340 -0.000 0.000 0.301 53 R C -1.355 174.969 176.300 0.039 0.000 0.968 53 R CA -0.273 55.770 56.100 -0.096 0.000 0.872 53 R CB 1.780 31.849 30.300 -0.386 0.000 1.177 53 R HN 0.356 nan 8.270 nan 0.000 0.444 54 I N 3.433 124.027 120.570 0.039 0.000 2.697 54 I HA 0.190 4.359 4.170 -0.000 0.000 0.279 54 I C -1.119 175.044 176.117 0.078 0.000 1.171 54 I CA -0.590 60.743 61.300 0.056 0.000 1.135 54 I CB 0.944 38.955 38.000 0.017 0.000 1.445 54 I HN 0.279 nan 8.210 nan 0.000 0.541 55 V N 7.368 127.348 119.914 0.110 0.000 2.322 55 V HA 0.246 4.366 4.120 -0.000 0.000 0.258 55 V C 0.264 176.423 176.094 0.108 0.000 1.074 55 V CA -0.366 62.010 62.300 0.125 0.000 0.909 55 V CB 0.544 32.465 31.823 0.163 0.000 1.090 55 V HN 0.415 nan 8.190 nan 0.000 0.486 56 I N 4.777 125.420 120.570 0.122 0.000 2.278 56 I HA 0.216 4.386 4.170 -0.000 0.000 0.296 56 I C 0.840 177.054 176.117 0.162 0.000 1.121 56 I CA 0.280 61.657 61.300 0.129 0.000 1.267 56 I CB -0.033 38.057 38.000 0.151 0.000 1.447 56 I HN 0.591 nan 8.210 nan 0.000 0.509 57 E N 6.087 126.336 120.200 0.083 0.000 2.319 57 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 57 E C -0.077 176.541 176.600 0.029 0.000 1.050 57 E CA -0.667 55.768 56.400 0.059 0.000 0.878 57 E CB 1.069 30.774 29.700 0.008 0.000 1.066 57 E HN 0.339 nan 8.360 nan 0.000 0.406 58 R N 2.420 122.939 120.500 0.031 0.000 2.681 58 R HA 0.179 4.519 4.340 -0.000 0.000 0.277 58 R C -2.127 174.163 176.300 -0.016 0.000 1.563 58 R CA -1.292 54.775 56.100 -0.056 0.000 1.673 58 R CB 0.764 30.932 30.300 -0.221 0.000 1.258 58 R HN 0.313 nan 8.270 nan 0.000 0.650 59 P HA -0.167 nan 4.420 nan 0.000 0.218 59 P C 0.174 177.481 177.300 0.011 0.000 1.146 59 P CA 1.235 64.340 63.100 0.009 0.000 0.813 59 P CB 0.402 32.102 31.700 -0.000 0.000 0.778 60 A N -2.147 120.661 122.820 -0.020 0.000 3.464 60 A HA 0.400 4.719 4.320 -0.000 0.000 0.243 60 A C 0.795 178.331 177.584 -0.080 0.000 1.100 60 A CA 0.045 52.062 52.037 -0.033 0.000 0.957 60 A CB -0.338 18.649 19.000 -0.020 0.000 1.340 60 A HN -0.039 nan 8.150 nan 0.000 0.645 61 K N -0.167 120.158 120.400 -0.126 0.000 6.035 61 K HA -0.238 4.082 4.320 -0.000 0.000 0.451 61 K C 0.843 177.324 176.600 -0.197 0.000 0.399 61 K CA 1.932 58.096 56.287 -0.205 0.000 1.899 61 K CB -2.018 30.368 32.500 -0.190 0.000 0.814 61 K HN 1.595 nan 8.250 nan 0.000 0.694 62 S N 1.098 116.718 115.700 -0.132 0.000 2.554 62 S HA 0.209 4.679 4.470 -0.000 0.000 0.290 62 S C 0.416 174.957 174.600 -0.099 0.000 1.309 62 S CA 0.257 58.395 58.200 -0.104 0.000 1.047 62 S CB 0.236 63.393 63.200 -0.072 0.000 0.828 62 S HN 0.311 nan 8.310 nan 0.000 0.509 63 I N 1.958 122.477 120.570 -0.085 0.000 2.466 63 I HA 0.330 4.500 4.170 -0.000 0.000 0.279 63 I C 0.618 176.712 176.117 -0.038 0.000 1.033 63 I CA -0.492 60.760 61.300 -0.079 0.000 1.123 63 I CB 1.298 39.243 38.000 -0.093 0.000 1.237 63 I HN 0.681 nan 8.210 nan 0.000 0.460 64 R N 5.636 126.122 120.500 -0.024 0.000 4.113 64 R HA 0.208 4.548 4.340 -0.000 0.000 0.179 64 R C -0.626 175.681 176.300 0.012 0.000 1.781 64 R CA -0.233 55.865 56.100 -0.004 0.000 1.402 64 R CB -0.169 30.131 30.300 -0.000 0.000 1.375 64 R HN 0.473 nan 8.270 nan 0.000 0.786 65 V N 2.831 122.752 119.914 0.012 0.000 2.458 65 V HA -0.009 4.111 4.120 -0.000 0.000 0.287 65 V C 0.366 176.482 176.094 0.036 0.000 1.009 65 V CA 0.616 62.932 62.300 0.027 0.000 1.091 65 V CB 1.061 32.898 31.823 0.024 0.000 0.960 65 V HN 0.473 nan 8.190 nan 0.000 0.476 66 T N 7.096 121.685 114.554 0.059 0.000 2.893 66 T HA 0.555 4.905 4.350 -0.000 0.000 0.324 66 T C -0.088 174.680 174.700 0.112 0.000 1.082 66 T CA -0.145 61.998 62.100 0.071 0.000 0.983 66 T CB 0.304 69.227 68.868 0.092 0.000 1.005 66 T HN 0.624 nan 8.240 nan 0.000 0.475 67 I N 0.182 120.790 120.570 0.063 0.000 2.428 67 I HA 0.413 4.583 4.170 -0.000 0.000 0.279 67 I C 0.127 176.273 176.117 0.048 0.000 1.040 67 I CA -0.915 60.431 61.300 0.075 0.000 1.171 67 I CB 0.416 38.434 38.000 0.029 0.000 1.312 67 I HN 0.512 nan 8.210 nan 0.000 0.470 68 H N 4.779 123.851 119.070 0.003 0.000 3.253 68 H HA 0.079 4.635 4.556 -0.000 0.000 0.250 68 H C 0.139 175.461 175.328 -0.011 0.000 1.051 68 H CA 0.478 56.525 56.048 -0.001 0.000 1.458 68 H CB 0.542 30.306 29.762 0.003 0.000 1.549 68 H HN 0.700 nan 8.280 nan 0.000 0.506 69 T N 0.900 115.483 114.554 0.047 0.000 2.907 69 T HA 0.431 4.781 4.350 -0.000 0.000 0.292 69 T C 1.124 175.831 174.700 0.011 0.000 1.043 69 T CA -0.083 62.030 62.100 0.023 0.000 1.003 69 T CB 1.435 70.302 68.868 -0.002 0.000 1.084 69 T HN 0.558 nan 8.240 nan 0.000 0.483 70 A N 3.091 125.915 122.820 0.007 0.000 2.019 70 A HA 0.139 4.459 4.320 -0.000 0.000 0.219 70 A C 1.059 178.641 177.584 -0.004 0.000 1.164 70 A CA 0.983 53.022 52.037 0.003 0.000 0.644 70 A CB -0.039 18.961 19.000 0.001 0.000 0.805 70 A HN 0.603 nan 8.150 nan 0.000 0.449 71 R N -1.309 119.186 120.500 -0.009 0.000 2.629 71 R HA 0.259 4.599 4.340 -0.000 0.000 0.275 71 R C -2.612 173.678 176.300 -0.017 0.000 1.719 71 R CA -1.649 54.443 56.100 -0.013 0.000 1.472 71 R CB 0.200 30.494 30.300 -0.011 0.000 1.237 71 R HN 0.126 nan 8.270 nan 0.000 0.589 72 P HA -0.161 nan 4.420 nan 0.000 0.216 72 P C 1.465 178.753 177.300 -0.020 0.000 1.154 72 P CA 1.606 64.692 63.100 -0.024 0.000 0.865 72 P CB 0.254 31.937 31.700 -0.030 0.000 0.789 73 G N -0.767 108.023 108.800 -0.017 0.000 2.549 73 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.222 73 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.222 73 G C 1.396 176.289 174.900 -0.013 0.000 1.100 73 G CA 0.334 45.426 45.100 -0.014 0.000 0.739 73 G HN 0.328 nan 8.290 nan 0.000 0.577 74 I N -0.767 119.794 120.570 -0.015 0.000 3.783 74 I HA 0.221 4.391 4.170 -0.000 0.000 0.310 74 I C 1.871 177.977 176.117 -0.018 0.000 1.274 74 I CA 0.123 61.414 61.300 -0.016 0.000 1.294 74 I CB 0.591 38.581 38.000 -0.017 0.000 1.051 74 I HN 0.079 nan 8.210 nan 0.000 0.435 75 V N 0.160 120.062 119.914 -0.020 0.000 3.572 75 V HA 0.042 4.162 4.120 -0.000 0.000 0.260 75 V C 1.895 177.981 176.094 -0.013 0.000 1.324 75 V CA 0.300 62.587 62.300 -0.021 0.000 1.068 75 V CB 0.406 32.210 31.823 -0.031 0.000 0.837 75 V HN 0.151 nan 8.190 nan 0.000 0.450 76 I N 1.487 122.049 120.570 -0.013 0.000 2.286 76 I HA 0.131 4.300 4.170 -0.000 0.000 0.248 76 I C 1.587 177.700 176.117 -0.006 0.000 1.115 76 I CA 1.863 63.158 61.300 -0.009 0.000 1.392 76 I CB -1.771 36.222 38.000 -0.011 0.000 1.065 76 I HN 0.487 nan 8.210 nan 0.000 0.418 77 G N 1.688 110.483 108.800 -0.007 0.000 2.632 77 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.224 77 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.224 77 G C 0.612 175.509 174.900 -0.005 0.000 1.341 77 G CA 0.091 45.188 45.100 -0.005 0.000 0.880 77 G HN 0.436 nan 8.290 nan 0.000 0.566 78 K N 0.622 121.020 120.400 -0.004 0.000 2.809 78 K HA 0.100 4.420 4.320 -0.000 0.000 0.224 78 K C 0.075 176.673 176.600 -0.003 0.000 0.946 78 K CA 1.162 57.447 56.287 -0.003 0.000 1.059 78 K CB -0.436 32.062 32.500 -0.003 0.000 0.877 78 K HN 0.715 nan 8.250 nan 0.000 0.478 79 K N -0.804 119.594 120.400 -0.004 0.000 4.624 79 K HA -0.109 4.211 4.320 -0.000 0.000 0.703 79 K C 0.394 176.992 176.600 -0.003 0.000 1.220 79 K CA 0.547 56.831 56.287 -0.004 0.000 1.390 79 K CB -1.798 30.700 32.500 -0.004 0.000 2.158 79 K HN 0.719 nan 8.250 nan 0.000 0.346 80 G N 1.164 109.963 108.800 -0.002 0.000 2.231 80 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.206 80 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.206 80 G C 0.718 175.619 174.900 0.002 0.000 0.996 80 G CA 0.316 45.416 45.100 -0.001 0.000 0.645 80 G HN 0.459 nan 8.290 nan 0.000 0.498 81 E N 0.197 120.399 120.200 0.003 0.000 2.318 81 E HA 0.132 4.482 4.350 -0.000 0.000 0.193 81 E C 1.560 178.167 176.600 0.012 0.000 0.998 81 E CA 0.956 57.360 56.400 0.006 0.000 0.859 81 E CB 0.032 29.735 29.700 0.005 0.000 0.812 81 E HN 0.557 nan 8.360 nan 0.000 0.492 82 D N -0.243 120.164 120.400 0.012 0.000 2.249 82 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 82 D C 1.724 178.039 176.300 0.025 0.000 0.962 82 D CA 0.337 54.349 54.000 0.021 0.000 0.860 82 D CB 0.378 41.185 40.800 0.012 0.000 0.955 82 D HN -0.069 nan 8.370 nan 0.000 0.505 83 V N 1.036 120.959 119.914 0.015 0.000 2.490 83 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 83 V C 2.355 178.459 176.094 0.017 0.000 1.061 83 V CA 1.337 63.645 62.300 0.014 0.000 1.064 83 V CB -0.284 31.542 31.823 0.005 0.000 0.670 83 V HN 0.199 nan 8.190 nan 0.000 0.461 84 E N 0.566 120.774 120.200 0.014 0.000 2.017 84 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 84 E C 2.257 178.867 176.600 0.017 0.000 0.997 84 E CA 1.625 58.031 56.400 0.011 0.000 0.804 84 E CB -0.235 29.469 29.700 0.007 0.000 0.757 84 E HN 0.566 nan 8.360 nan 0.000 0.448 85 K N 0.415 120.832 120.400 0.029 0.000 1.988 85 K HA -0.189 4.131 4.320 -0.000 0.000 0.221 85 K C 2.362 179.008 176.600 0.077 0.000 1.053 85 K CA 1.561 57.876 56.287 0.047 0.000 0.959 85 K CB -0.344 32.193 32.500 0.061 0.000 0.728 85 K HN 0.070 nan 8.250 nan 0.000 0.447 86 L N 0.680 121.978 121.223 0.126 0.000 1.978 86 L HA -0.272 4.068 4.340 -0.000 0.000 0.218 86 L C 2.803 179.738 176.870 0.110 0.000 1.075 86 L CA 2.186 57.145 54.840 0.199 0.000 0.767 86 L CB -1.044 41.095 42.059 0.134 0.000 0.890 86 L HN 0.437 nan 8.230 nan 0.000 0.434 87 R N 0.217 120.748 120.500 0.052 0.000 2.139 87 R HA -0.212 4.128 4.340 -0.000 0.000 0.243 87 R C 2.313 178.607 176.300 -0.009 0.000 1.145 87 R CA 1.575 57.685 56.100 0.017 0.000 0.976 87 R CB 0.021 30.326 30.300 0.008 0.000 0.866 87 R HN 0.306 nan 8.270 nan 0.000 0.449 88 K N -0.618 119.772 120.400 -0.017 0.000 1.973 88 K HA -0.097 4.223 4.320 -0.000 0.000 0.212 88 K C 1.859 178.403 176.600 -0.094 0.000 1.047 88 K CA 1.785 58.043 56.287 -0.048 0.000 0.937 88 K CB -0.073 32.403 32.500 -0.041 0.000 0.721 88 K HN 0.005 nan 8.250 nan 0.000 0.440 89 V N 1.235 121.058 119.914 -0.150 0.000 2.970 89 V HA -0.146 3.974 4.120 -0.000 0.000 0.260 89 V C 2.012 177.912 176.094 -0.322 0.000 1.100 89 V CA 1.389 63.483 62.300 -0.343 0.000 1.122 89 V CB -0.031 31.366 31.823 -0.710 0.000 0.721 89 V HN 0.262 nan 8.190 nan 0.000 0.483 90 V N -1.807 118.031 119.914 -0.126 0.000 2.878 90 V HA 0.175 4.295 4.120 -0.000 0.000 0.250 90 V C 2.382 178.443 176.094 -0.055 0.000 1.075 90 V CA 1.317 63.597 62.300 -0.033 0.000 1.096 90 V CB -0.721 31.141 31.823 0.064 0.000 0.724 90 V HN 0.324 nan 8.190 nan 0.000 0.467 91 A N 0.532 123.316 122.820 -0.060 0.000 2.014 91 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 91 A C 1.974 179.512 177.584 -0.077 0.000 1.163 91 A CA 1.692 53.690 52.037 -0.066 0.000 0.652 91 A CB -0.672 18.295 19.000 -0.055 0.000 0.808 91 A HN 0.556 nan 8.150 nan 0.000 0.449 92 D N 0.018 120.364 120.400 -0.091 0.000 2.084 92 D HA -0.148 4.491 4.640 -0.000 0.000 0.194 92 D C 1.714 177.966 176.300 -0.080 0.000 0.990 92 D CA 1.374 55.321 54.000 -0.089 0.000 0.826 92 D CB -0.267 40.466 40.800 -0.113 0.000 0.971 92 D HN 0.291 nan 8.370 nan 0.000 0.453 93 I N 0.910 121.429 120.570 -0.085 0.000 2.127 93 I HA -0.228 3.942 4.170 -0.000 0.000 0.241 93 I C 2.128 178.204 176.117 -0.068 0.000 1.075 93 I CA 1.939 63.200 61.300 -0.066 0.000 1.334 93 I CB -0.642 37.327 38.000 -0.052 0.000 1.040 93 I HN 0.039 nan 8.210 nan 0.000 0.405 94 A N -0.348 122.423 122.820 -0.081 0.000 2.015 94 A HA 0.160 4.480 4.320 -0.000 0.000 0.219 94 A C 2.145 179.672 177.584 -0.095 0.000 1.163 94 A CA 1.274 53.250 52.037 -0.101 0.000 0.646 94 A CB -1.232 17.697 19.000 -0.119 0.000 0.806 94 A HN 1.031 nan 8.150 nan 0.000 0.448 95 G N -2.127 106.626 108.800 -0.079 0.000 2.179 95 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.260 95 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.260 95 G C 0.334 175.193 174.900 -0.068 0.000 0.977 95 G CA 0.841 45.900 45.100 -0.069 0.000 0.641 95 G HN 1.868 nan 8.290 nan 0.000 0.533 96 V N -2.996 116.872 119.914 -0.076 0.000 2.925 96 V HA 0.889 5.008 4.120 -0.000 0.000 0.311 96 V C -2.305 173.747 176.094 -0.069 0.000 1.104 96 V CA -2.440 59.815 62.300 -0.075 0.000 0.954 96 V CB 2.233 34.000 31.823 -0.094 0.000 1.022 96 V HN 0.122 nan 8.190 nan 0.000 0.427 97 P HA 0.378 nan 4.420 nan 0.000 0.269 97 P C -0.495 176.775 177.300 -0.049 0.000 1.209 97 P CA 0.177 63.248 63.100 -0.047 0.000 0.776 97 P CB 1.231 32.909 31.700 -0.037 0.000 0.876 98 A N 2.632 125.429 122.820 -0.038 0.000 2.646 98 A HA 0.289 4.608 4.320 -0.000 0.000 0.312 98 A C -0.170 177.406 177.584 -0.014 0.000 1.245 98 A CA -0.555 51.464 52.037 -0.030 0.000 0.755 98 A CB 0.212 19.194 19.000 -0.030 0.000 1.132 98 A HN 0.385 nan 8.150 nan 0.000 0.458 99 Q N 1.273 121.065 119.800 -0.014 0.000 2.580 99 Q HA 0.117 4.457 4.340 -0.000 0.000 0.232 99 Q C -0.007 175.993 176.000 0.001 0.000 1.326 99 Q CA 0.225 56.024 55.803 -0.007 0.000 0.887 99 Q CB -0.434 28.299 28.738 -0.009 0.000 1.617 99 Q HN 0.682 nan 8.270 nan 0.000 0.554 100 I N 2.336 122.910 120.570 0.006 0.000 2.705 100 I HA -0.104 4.066 4.170 -0.000 0.000 0.291 100 I C -0.434 175.685 176.117 0.003 0.000 1.146 100 I CA 0.543 61.849 61.300 0.011 0.000 1.383 100 I CB -0.235 37.778 38.000 0.021 0.000 1.454 100 I HN 0.432 nan 8.210 nan 0.000 0.581 101 N N 7.471 126.173 118.700 0.002 0.000 2.426 101 N HA 0.336 5.075 4.740 -0.000 0.000 0.275 101 N C -0.257 175.242 175.510 -0.018 0.000 1.019 101 N CA -0.565 52.480 53.050 -0.007 0.000 0.941 101 N CB 1.645 40.130 38.487 -0.003 0.000 1.123 101 N HN 0.492 nan 8.380 nan 0.000 0.486 102 I N -0.015 120.534 120.570 -0.034 0.000 2.934 102 I HA 0.795 4.965 4.170 -0.000 0.000 0.315 102 I C 0.007 176.056 176.117 -0.114 0.000 0.997 102 I CA -0.777 60.489 61.300 -0.057 0.000 1.184 102 I CB 1.000 38.972 38.000 -0.046 0.000 1.400 102 I HN 0.442 nan 8.210 nan 0.000 0.549 103 A N 1.856 124.570 122.820 -0.177 0.000 2.587 103 A HA 0.647 4.967 4.320 -0.000 0.000 0.293 103 A C -1.130 176.347 177.584 -0.179 0.000 1.087 103 A CA -0.686 51.188 52.037 -0.271 0.000 0.692 103 A CB 1.064 19.655 19.000 -0.681 0.000 1.291 103 A HN 0.838 nan 8.150 nan 0.000 0.407 104 E N 0.851 120.973 120.200 -0.130 0.000 2.174 104 E HA 0.447 4.797 4.350 -0.000 0.000 0.282 104 E C -0.835 175.759 176.600 -0.011 0.000 0.992 104 E CA -0.557 55.810 56.400 -0.055 0.000 0.803 104 E CB 1.093 30.771 29.700 -0.036 0.000 1.090 104 E HN 0.420 nan 8.360 nan 0.000 0.396 105 V N 6.182 126.116 119.914 0.035 0.000 2.459 105 V HA -0.104 4.016 4.120 -0.000 0.000 0.255 105 V C 0.130 176.244 176.094 0.034 0.000 1.015 105 V CA 0.240 62.580 62.300 0.066 0.000 1.163 105 V CB -1.329 30.526 31.823 0.054 0.000 1.109 105 V HN 0.593 nan 8.190 nan 0.000 0.473 106 R N 4.962 125.485 120.500 0.038 0.000 2.936 106 R HA 0.044 4.384 4.340 -0.000 0.000 0.361 106 R C 0.194 176.503 176.300 0.016 0.000 0.873 106 R CA 0.137 56.250 56.100 0.022 0.000 1.041 106 R CB -1.066 29.249 30.300 0.026 0.000 0.924 106 R HN 0.638 nan 8.270 nan 0.000 0.401 107 K N 2.241 122.646 120.400 0.008 0.000 5.769 107 K HA -0.168 4.152 4.320 -0.000 0.000 0.528 107 K C -1.835 174.767 176.600 0.004 0.000 1.321 107 K CA 0.243 56.532 56.287 0.004 0.000 1.369 107 K CB -0.256 32.244 32.500 0.000 0.000 1.857 107 K HN 0.407 nan 8.250 nan 0.000 0.330 108 P HA -0.224 nan 4.420 nan 0.000 0.219 108 P C 0.686 177.984 177.300 -0.004 0.000 1.145 108 P CA 1.353 64.453 63.100 0.001 0.000 0.813 108 P CB 0.229 31.929 31.700 -0.000 0.000 0.771 109 E N -0.821 119.376 120.200 -0.004 0.000 2.160 109 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 109 E C 1.613 178.208 176.600 -0.008 0.000 0.991 109 E CA 1.078 57.475 56.400 -0.005 0.000 0.810 109 E CB -0.761 28.937 29.700 -0.005 0.000 0.742 109 E HN 0.339 nan 8.360 nan 0.000 0.466 110 L N -1.156 120.061 121.223 -0.010 0.000 2.592 110 L HA 0.298 4.638 4.340 -0.000 0.000 0.227 110 L C 0.298 177.155 176.870 -0.021 0.000 1.127 110 L CA 0.166 54.996 54.840 -0.016 0.000 0.884 110 L CB 0.010 42.060 42.059 -0.016 0.000 1.065 110 L HN -0.222 nan 8.230 nan 0.000 0.457 111 D N 0.157 120.546 120.400 -0.019 0.000 2.360 111 D HA 0.422 5.062 4.640 -0.000 0.000 0.242 111 D C 1.430 177.705 176.300 -0.040 0.000 1.184 111 D CA 0.652 54.638 54.000 -0.025 0.000 0.930 111 D CB 1.474 42.264 40.800 -0.017 0.000 1.161 111 D HN 0.190 nan 8.370 nan 0.000 0.447 112 A N 1.503 124.291 122.820 -0.053 0.000 2.216 112 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 112 A C 1.572 179.107 177.584 -0.082 0.000 1.160 112 A CA 1.387 53.385 52.037 -0.066 0.000 0.725 112 A CB -0.310 18.644 19.000 -0.078 0.000 0.784 112 A HN 0.492 nan 8.150 nan 0.000 0.472 113 K N -2.439 117.917 120.400 -0.073 0.000 3.019 113 K HA 0.266 4.585 4.320 -0.000 0.000 0.192 113 K C 1.121 177.685 176.600 -0.060 0.000 1.680 113 K CA -0.015 56.224 56.287 -0.081 0.000 1.375 113 K CB -0.365 32.093 32.500 -0.071 0.000 1.968 113 K HN 0.049 nan 8.250 nan 0.000 0.624 114 L N 1.915 123.114 121.223 -0.039 0.000 2.353 114 L HA -0.064 4.276 4.340 -0.000 0.000 0.220 114 L C 2.086 178.943 176.870 -0.021 0.000 1.133 114 L CA 1.302 56.127 54.840 -0.026 0.000 0.798 114 L CB -0.783 41.267 42.059 -0.014 0.000 0.922 114 L HN 0.224 nan 8.230 nan 0.000 0.445 115 V N 0.596 120.497 119.914 -0.023 0.000 2.380 115 V HA -0.319 3.801 4.120 -0.000 0.000 0.251 115 V C 2.606 178.693 176.094 -0.012 0.000 1.063 115 V CA 1.963 64.254 62.300 -0.014 0.000 1.055 115 V CB -0.196 31.620 31.823 -0.010 0.000 0.657 115 V HN 0.476 nan 8.190 nan 0.000 0.455 116 A N -1.101 121.700 122.820 -0.032 0.000 2.014 116 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 116 A C 1.938 179.512 177.584 -0.018 0.000 1.163 116 A CA 1.624 53.643 52.037 -0.030 0.000 0.652 116 A CB -0.485 18.470 19.000 -0.074 0.000 0.808 116 A HN 0.629 nan 8.150 nan 0.000 0.449 117 D N -0.818 119.570 120.400 -0.020 0.000 2.213 117 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 117 D C 2.262 178.562 176.300 0.000 0.000 0.961 117 D CA 1.250 55.242 54.000 -0.013 0.000 0.853 117 D CB -0.117 40.672 40.800 -0.018 0.000 0.967 117 D HN 0.411 nan 8.370 nan 0.000 0.496 118 S N 0.693 116.395 115.700 0.004 0.000 2.354 118 S HA -0.143 4.327 4.470 -0.000 0.000 0.219 118 S C 2.013 176.634 174.600 0.035 0.000 1.035 118 S CA 0.893 59.101 58.200 0.014 0.000 1.037 118 S CB -0.200 63.006 63.200 0.009 0.000 0.956 118 S HN 0.058 nan 8.310 nan 0.000 0.428 119 I N 2.338 122.936 120.570 0.047 0.000 2.286 119 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 119 I C 2.686 178.865 176.117 0.103 0.000 1.115 119 I CA 2.003 63.364 61.300 0.100 0.000 1.392 119 I CB -2.293 35.770 38.000 0.105 0.000 1.065 119 I HN 0.602 nan 8.210 nan 0.000 0.418 120 T N -2.913 111.665 114.554 0.040 0.000 3.055 120 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 120 T C 2.005 176.701 174.700 -0.006 0.000 1.111 120 T CA 1.059 63.157 62.100 -0.003 0.000 1.118 120 T CB -0.249 68.608 68.868 -0.019 0.000 0.909 120 T HN 0.156 nan 8.240 nan 0.000 0.501 121 S N 1.656 117.364 115.700 0.014 0.000 2.382 121 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 121 S C 2.207 176.821 174.600 0.024 0.000 1.027 121 S CA 1.188 59.396 58.200 0.013 0.000 0.991 121 S CB -0.442 62.767 63.200 0.016 0.000 0.823 121 S HN 0.697 nan 8.310 nan 0.000 0.469 122 Q N 0.258 120.096 119.800 0.063 0.000 2.226 122 Q HA -0.024 4.316 4.340 -0.000 0.000 0.204 122 Q C 1.497 177.536 176.000 0.066 0.000 0.975 122 Q CA 0.762 56.630 55.803 0.107 0.000 0.866 122 Q CB -0.220 28.661 28.738 0.239 0.000 0.915 122 Q HN 0.419 nan 8.270 nan 0.000 0.440 123 L N 0.980 122.175 121.223 -0.047 0.000 2.622 123 L HA -0.064 4.276 4.340 -0.000 0.000 0.233 123 L C 1.650 178.479 176.870 -0.068 0.000 1.156 123 L CA 1.249 56.002 54.840 -0.145 0.000 0.866 123 L CB -0.682 41.218 42.059 -0.266 0.000 0.980 123 L HN 0.265 nan 8.230 nan 0.000 0.448 124 E N -0.474 119.709 120.200 -0.027 0.000 2.400 124 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 124 E C 1.887 178.484 176.600 -0.005 0.000 1.012 124 E CA 0.019 56.409 56.400 -0.016 0.000 0.875 124 E CB 0.269 29.964 29.700 -0.008 0.000 0.859 124 E HN 0.185 nan 8.360 nan 0.000 0.498 125 R N 1.067 121.573 120.500 0.011 0.000 2.236 125 R HA 0.008 4.348 4.340 -0.000 0.000 0.208 125 R C 0.716 177.029 176.300 0.022 0.000 1.036 125 R CA 0.541 56.654 56.100 0.023 0.000 1.001 125 R CB -0.034 30.292 30.300 0.043 0.000 0.896 125 R HN -0.069 nan 8.270 nan 0.000 0.464 126 R N -1.921 118.587 120.500 0.013 0.000 4.021 126 R HA -0.194 4.146 4.340 -0.000 0.000 0.448 126 R C 0.555 176.886 176.300 0.051 0.000 0.916 126 R CA 1.213 57.319 56.100 0.009 0.000 1.618 126 R CB -2.972 27.319 30.300 -0.017 0.000 2.271 126 R HN 0.315 nan 8.270 nan 0.000 0.507 127 V N 2.643 122.598 119.914 0.069 0.000 3.489 127 V HA 0.160 4.280 4.120 -0.000 0.000 0.297 127 V C 1.713 177.893 176.094 0.143 0.000 1.071 127 V CA 0.211 62.564 62.300 0.088 0.000 1.074 127 V CB 0.726 32.588 31.823 0.064 0.000 1.188 127 V HN 0.303 nan 8.190 nan 0.000 0.458 128 M N 3.182 122.860 119.600 0.132 0.000 3.445 128 M HA 0.111 4.591 4.480 -0.000 0.000 0.224 128 M C 0.716 177.095 176.300 0.131 0.000 1.551 128 M CA 0.218 55.612 55.300 0.157 0.000 1.671 128 M CB -0.888 31.764 32.600 0.087 0.000 1.159 128 M HN 0.685 nan 8.290 nan 0.000 0.547 129 F N 1.412 121.368 119.950 0.010 0.000 2.271 129 F HA -0.156 4.371 4.527 -0.000 0.000 0.302 129 F C 2.029 177.820 175.800 -0.015 0.000 1.063 129 F CA 1.371 59.370 58.000 -0.002 0.000 1.362 129 F CB -0.858 38.142 39.000 0.000 0.000 1.060 129 F HN 0.575 nan 8.300 nan 0.000 0.521 130 R N 1.160 121.074 120.500 -0.976 0.000 2.154 130 R HA -0.242 4.098 4.340 -0.000 0.000 0.248 130 R C 2.456 178.506 176.300 -0.418 0.000 1.155 130 R CA 1.706 57.332 56.100 -0.790 0.000 0.979 130 R CB -0.519 29.548 30.300 -0.389 0.000 0.869 130 R HN 0.437 nan 8.270 nan 0.000 0.452 131 R N -0.774 119.578 120.500 -0.248 0.000 2.316 131 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 131 R C 1.091 177.313 176.300 -0.130 0.000 1.137 131 R CA 1.496 57.513 56.100 -0.138 0.000 1.012 131 R CB 0.066 30.322 30.300 -0.074 0.000 0.859 131 R HN 0.362 nan 8.270 nan 0.000 0.474 132 A N -1.413 121.300 122.820 -0.178 0.000 2.295 132 A HA 0.097 4.417 4.320 -0.000 0.000 0.193 132 A C 1.528 179.027 177.584 -0.143 0.000 1.512 132 A CA -0.298 51.669 52.037 -0.118 0.000 1.103 132 A CB -0.102 18.866 19.000 -0.052 0.000 1.331 132 A HN 0.233 nan 8.150 nan 0.000 0.501 133 M N 0.819 120.257 119.600 -0.270 0.000 2.062 133 M HA -0.053 4.427 4.480 -0.000 0.000 0.259 133 M C 1.926 178.092 176.300 -0.222 0.000 1.076 133 M CA 2.299 57.444 55.300 -0.259 0.000 1.122 133 M CB -0.703 31.589 32.600 -0.514 0.000 1.312 133 M HN 0.402 nan 8.290 nan 0.000 0.412 134 K N -0.133 120.092 120.400 -0.292 0.000 2.032 134 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 134 K C 2.281 178.807 176.600 -0.124 0.000 1.048 134 K CA 1.694 57.844 56.287 -0.228 0.000 0.927 134 K CB -0.305 32.048 32.500 -0.244 0.000 0.712 134 K HN 0.328 nan 8.250 nan 0.000 0.441 135 R N 0.139 120.572 120.500 -0.112 0.000 2.115 135 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 135 R C 2.154 178.424 176.300 -0.051 0.000 1.133 135 R CA 1.991 58.049 56.100 -0.070 0.000 0.935 135 R CB -0.510 29.747 30.300 -0.071 0.000 0.853 135 R HN 0.320 nan 8.270 nan 0.000 0.433 136 A N 0.038 122.827 122.820 -0.051 0.000 1.972 136 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 136 A C 2.311 179.882 177.584 -0.021 0.000 1.169 136 A CA 1.533 53.553 52.037 -0.027 0.000 0.635 136 A CB -0.406 18.585 19.000 -0.016 0.000 0.810 136 A HN 0.265 nan 8.150 nan 0.000 0.446 137 V N -0.091 119.806 119.914 -0.029 0.000 2.237 137 V HA -0.337 3.783 4.120 -0.000 0.000 0.245 137 V C 2.733 178.820 176.094 -0.012 0.000 1.046 137 V CA 2.390 64.681 62.300 -0.015 0.000 1.007 137 V CB -0.881 30.932 31.823 -0.017 0.000 0.638 137 V HN 0.786 nan 8.190 nan 0.000 0.445 138 Q N -0.021 119.766 119.800 -0.021 0.000 2.119 138 Q HA -0.206 4.134 4.340 -0.000 0.000 0.201 138 Q C 2.169 178.163 176.000 -0.009 0.000 0.972 138 Q CA 1.892 57.688 55.803 -0.012 0.000 0.847 138 Q CB -0.211 28.516 28.738 -0.018 0.000 0.903 138 Q HN 0.741 nan 8.270 nan 0.000 0.433 139 N N -0.147 118.545 118.700 -0.013 0.000 2.011 139 N HA -0.260 4.480 4.740 -0.000 0.000 0.199 139 N C 1.821 177.328 175.510 -0.006 0.000 1.047 139 N CA 1.319 54.363 53.050 -0.010 0.000 0.863 139 N CB -0.262 38.218 38.487 -0.012 0.000 1.056 139 N HN 0.341 nan 8.380 nan 0.000 0.427 140 A N 1.229 124.046 122.820 -0.005 0.000 1.978 140 A HA -0.175 4.144 4.320 -0.000 0.000 0.220 140 A C 2.111 179.695 177.584 -0.001 0.000 1.170 140 A CA 1.358 53.394 52.037 -0.003 0.000 0.636 140 A CB -0.551 18.447 19.000 -0.003 0.000 0.810 140 A HN 0.367 nan 8.150 nan 0.000 0.448 141 M N -1.239 118.362 119.600 0.002 0.000 2.374 141 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 141 M C 2.095 178.397 176.300 0.004 0.000 1.067 141 M CA 1.211 56.515 55.300 0.006 0.000 1.103 141 M CB -0.065 32.543 32.600 0.013 0.000 1.402 141 M HN 0.424 nan 8.290 nan 0.000 0.444 142 R N -0.151 120.349 120.500 0.001 0.000 2.193 142 R HA -0.025 4.315 4.340 -0.000 0.000 0.213 142 R C 0.950 177.249 176.300 -0.002 0.000 1.055 142 R CA 0.663 56.763 56.100 -0.000 0.000 0.995 142 R CB 0.155 30.454 30.300 -0.002 0.000 0.893 142 R HN 0.343 nan 8.270 nan 0.000 0.459 143 L N -0.104 121.117 121.223 -0.003 0.000 2.628 143 L HA 0.306 4.646 4.340 -0.000 0.000 0.229 143 L C 0.649 177.514 176.870 -0.007 0.000 1.137 143 L CA 0.516 55.354 54.840 -0.005 0.000 0.909 143 L CB 0.227 42.283 42.059 -0.005 0.000 1.137 143 L HN 0.297 nan 8.230 nan 0.000 0.470 144 G N -1.991 106.804 108.800 -0.008 0.000 2.321 144 G HA2 0.519 4.479 3.960 -0.000 0.000 0.296 144 G HA3 0.519 4.479 3.960 -0.000 0.000 0.296 144 G C -0.960 173.932 174.900 -0.015 0.000 1.287 144 G CA 0.223 45.314 45.100 -0.015 0.000 0.846 144 G HN 0.270 nan 8.290 nan 0.000 0.508 145 A N -1.244 121.558 122.820 -0.029 0.000 3.938 145 A HA 0.060 4.380 4.320 -0.000 0.000 0.617 145 A C 0.727 178.301 177.584 -0.017 0.000 0.745 145 A CA 1.617 53.633 52.037 -0.034 0.000 0.311 145 A CB -1.072 17.925 19.000 -0.005 0.000 3.551 145 A HN 1.415 nan 8.150 nan 0.000 0.519 146 K N -0.311 120.088 120.400 -0.001 0.000 2.474 146 K HA 0.385 4.705 4.320 -0.000 0.000 0.202 146 K C 0.815 177.535 176.600 0.201 0.000 1.248 146 K CA 0.789 57.133 56.287 0.094 0.000 0.946 146 K CB 1.238 33.803 32.500 0.107 0.000 1.102 146 K HN 1.484 nan 8.250 nan 0.000 0.541 147 G N 0.859 109.819 108.800 0.267 0.000 2.692 147 G HA2 0.668 4.628 3.960 -0.000 0.000 0.291 147 G HA3 0.668 4.628 3.960 -0.000 0.000 0.291 147 G C -1.965 173.054 174.900 0.200 0.000 1.423 147 G CA -0.456 44.785 45.100 0.234 0.000 0.843 147 G HN 0.046 nan 8.290 nan 0.000 0.486 148 I N -0.218 120.439 120.570 0.144 0.000 2.743 148 I HA 0.571 4.740 4.170 -0.000 0.000 0.292 148 I C -1.373 174.812 176.117 0.112 0.000 1.343 148 I CA -0.911 60.480 61.300 0.152 0.000 1.038 148 I CB 2.247 40.317 38.000 0.117 0.000 1.311 148 I HN 0.551 nan 8.210 nan 0.000 0.426 149 K N 6.728 127.223 120.400 0.158 0.000 2.221 149 K HA 0.781 5.101 4.320 -0.000 0.000 0.258 149 K C -2.011 174.773 176.600 0.307 0.000 0.944 149 K CA -0.540 55.799 56.287 0.086 0.000 0.823 149 K CB 2.002 34.425 32.500 -0.129 0.000 1.113 149 K HN 0.422 nan 8.250 nan 0.000 0.431 150 V N 3.180 123.242 119.914 0.246 0.000 2.588 150 V HA 0.358 4.478 4.120 -0.000 0.000 0.304 150 V C -0.866 175.499 176.094 0.452 0.000 1.042 150 V CA -0.828 61.684 62.300 0.354 0.000 0.877 150 V CB 1.543 33.497 31.823 0.219 0.000 0.996 150 V HN 0.880 nan 8.190 nan 0.000 0.425 151 E N 2.732 123.282 120.200 0.584 0.000 2.176 151 E HA 0.642 4.992 4.350 -0.000 0.000 0.267 151 E C -1.817 175.013 176.600 0.383 0.000 0.893 151 E CA -0.518 56.234 56.400 0.587 0.000 0.761 151 E CB 2.509 32.649 29.700 0.733 0.000 1.133 151 E HN 0.509 nan 8.360 nan 0.000 0.409 152 V N 4.517 124.632 119.914 0.334 0.000 2.378 152 V HA 0.461 4.581 4.120 -0.000 0.000 0.288 152 V C -0.722 175.484 176.094 0.187 0.000 1.016 152 V CA -0.238 62.204 62.300 0.237 0.000 0.840 152 V CB 1.462 33.439 31.823 0.256 0.000 0.994 152 V HN 0.728 nan 8.190 nan 0.000 0.431 153 S N 5.044 120.821 115.700 0.127 0.000 2.549 153 S HA 1.037 5.506 4.470 -0.000 0.000 0.297 153 S C -0.008 174.614 174.600 0.038 0.000 1.115 153 S CA 0.074 58.321 58.200 0.079 0.000 1.059 153 S CB 1.827 65.066 63.200 0.066 0.000 1.046 153 S HN 1.980 nan 8.310 nan 0.000 0.506 154 G N 1.000 109.813 108.800 0.022 0.000 2.352 154 G HA2 0.292 4.252 3.960 -0.000 0.000 0.283 154 G HA3 0.292 4.252 3.960 -0.000 0.000 0.283 154 G C -0.825 174.079 174.900 0.007 0.000 1.308 154 G CA -0.921 44.173 45.100 -0.010 0.000 0.892 154 G HN 0.640 nan 8.290 nan 0.000 0.504 155 R N 0.335 120.837 120.500 0.003 0.000 2.480 155 R HA 0.293 4.632 4.340 -0.000 0.000 0.277 155 R C 1.499 177.830 176.300 0.051 0.000 1.008 155 R CA -0.032 56.088 56.100 0.033 0.000 1.090 155 R CB -0.874 29.470 30.300 0.074 0.000 1.234 155 R HN 0.610 nan 8.270 nan 0.000 0.549 156 L N -2.047 119.200 121.223 0.039 0.000 2.679 156 L HA 0.382 4.722 4.340 -0.000 0.000 0.241 156 L C 0.424 177.351 176.870 0.094 0.000 1.441 156 L CA 0.292 55.168 54.840 0.060 0.000 1.181 156 L CB -0.313 41.782 42.059 0.060 0.000 1.451 156 L HN 0.244 nan 8.230 nan 0.000 0.446 157 G N 0.061 108.905 108.800 0.073 0.000 3.686 157 G HA2 0.538 4.498 3.960 -0.000 0.000 0.132 157 G HA3 0.538 4.498 3.960 -0.000 0.000 0.132 157 G C 0.025 174.927 174.900 0.003 0.000 1.319 157 G CA 0.294 45.423 45.100 0.047 0.000 1.060 157 G HN 0.790 nan 8.290 nan 0.000 0.487 158 G N -1.775 106.929 108.800 -0.160 0.000 2.489 158 G HA2 0.589 4.549 3.960 -0.000 0.000 0.305 158 G HA3 0.589 4.549 3.960 -0.000 0.000 0.305 158 G C 0.945 175.499 174.900 -0.576 0.000 1.311 158 G CA 1.243 46.120 45.100 -0.370 0.000 0.813 158 G HN 1.538 nan 8.290 nan 0.000 0.480 159 A N -0.202 122.296 122.820 -0.536 0.000 1.779 159 A HA -0.325 3.995 4.320 -0.000 0.000 0.327 159 A C 1.741 179.171 177.584 -0.256 0.000 4.078 159 A CA 3.477 55.313 52.037 -0.334 0.000 1.006 159 A CB -0.988 17.922 19.000 -0.151 0.000 0.657 159 A HN 1.248 nan 8.150 nan 0.000 0.491 160 E N -1.089 119.012 120.200 -0.165 0.000 2.562 160 E HA 0.375 4.725 4.350 -0.000 0.000 0.214 160 E C -0.140 176.409 176.600 -0.084 0.000 0.979 160 E CA -0.233 56.108 56.400 -0.098 0.000 1.002 160 E CB -0.003 29.664 29.700 -0.055 0.000 1.048 160 E HN 0.620 nan 8.360 nan 0.000 0.488 161 I N 1.706 122.208 120.570 -0.112 0.000 2.436 161 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 161 I C -0.049 176.046 176.117 -0.036 0.000 1.083 161 I CA -0.325 60.937 61.300 -0.064 0.000 1.372 161 I CB 0.929 38.897 38.000 -0.052 0.000 1.408 161 I HN 0.004 nan 8.210 nan 0.000 0.516 162 A N 7.461 130.272 122.820 -0.014 0.000 2.357 162 A HA 0.851 5.171 4.320 -0.000 0.000 0.295 162 A C -0.366 177.223 177.584 0.009 0.000 1.121 162 A CA -0.697 51.342 52.037 0.003 0.000 0.742 162 A CB 0.989 19.991 19.000 0.005 0.000 1.181 162 A HN 0.854 nan 8.150 nan 0.000 0.454 163 R N -0.006 120.507 120.500 0.022 0.000 2.795 163 R HA 0.913 5.253 4.340 -0.000 0.000 0.268 163 R C -1.157 175.172 176.300 0.048 0.000 1.041 163 R CA -0.513 55.604 56.100 0.029 0.000 0.927 163 R CB 1.260 31.580 30.300 0.034 0.000 1.235 163 R HN 0.269 nan 8.270 nan 0.000 0.463 164 T N 0.443 115.026 114.554 0.048 0.000 2.971 164 T HA 0.403 4.753 4.350 -0.000 0.000 0.304 164 T C -1.435 173.319 174.700 0.090 0.000 1.038 164 T CA -0.761 61.380 62.100 0.069 0.000 1.007 164 T CB 1.564 70.448 68.868 0.027 0.000 1.055 164 T HN 0.580 nan 8.240 nan 0.000 0.451 165 E N 1.302 121.608 120.200 0.176 0.000 2.256 165 E HA 0.562 4.912 4.350 -0.000 0.000 0.267 165 E C -1.526 175.309 176.600 0.392 0.000 0.892 165 E CA -0.887 55.665 56.400 0.253 0.000 0.775 165 E CB 2.398 32.309 29.700 0.352 0.000 1.207 165 E HN 0.461 nan 8.360 nan 0.000 0.420 166 W N 2.618 123.934 121.300 0.026 0.000 3.022 166 W HA 0.479 5.139 4.660 -0.000 0.000 0.335 166 W C -1.872 174.526 176.519 -0.201 0.000 1.133 166 W CA -0.567 56.789 57.345 0.017 0.000 1.219 166 W CB 1.155 30.581 29.460 -0.056 0.000 1.409 166 W HN 0.475 nan 8.180 nan 0.000 0.507 167 Y N 3.268 123.530 120.300 -0.064 0.000 2.552 167 Y HA 0.488 5.038 4.550 -0.000 0.000 0.337 167 Y C -0.317 175.452 175.900 -0.218 0.000 1.094 167 Y CA -1.338 56.693 58.100 -0.115 0.000 1.028 167 Y CB 2.515 40.969 38.460 -0.009 0.000 1.321 167 Y HN 0.333 nan 8.280 nan 0.000 0.456 168 R N 1.956 122.437 120.500 -0.031 0.000 2.625 168 R HA 0.263 4.603 4.340 -0.000 0.000 0.286 168 R C -0.512 175.774 176.300 -0.024 0.000 1.406 168 R CA -0.176 55.856 56.100 -0.113 0.000 1.052 168 R CB 0.867 31.010 30.300 -0.262 0.000 1.203 168 R HN 0.778 nan 8.270 nan 0.000 0.502 169 E N 1.351 121.557 120.200 0.010 0.000 2.479 169 E HA 0.180 4.529 4.350 -0.000 0.000 0.193 169 E C 0.346 176.957 176.600 0.017 0.000 1.049 169 E CA 0.231 56.643 56.400 0.020 0.000 0.870 169 E CB 1.404 31.121 29.700 0.029 0.000 0.944 169 E HN 0.792 nan 8.360 nan 0.000 0.492 170 G N 0.809 109.614 108.800 0.009 0.000 2.466 170 G HA2 0.268 4.228 3.960 -0.000 0.000 0.291 170 G HA3 0.268 4.228 3.960 -0.000 0.000 0.291 170 G C -0.908 173.983 174.900 -0.016 0.000 1.460 170 G CA -1.015 44.095 45.100 0.016 0.000 0.791 170 G HN 0.090 nan 8.290 nan 0.000 0.505 171 R N -1.275 119.205 120.500 -0.034 0.000 2.784 171 R HA 0.523 4.863 4.340 -0.000 0.000 0.266 171 R C -1.086 175.138 176.300 -0.126 0.000 1.044 171 R CA -0.218 55.818 56.100 -0.108 0.000 1.151 171 R CB 0.875 31.091 30.300 -0.141 0.000 1.037 171 R HN 0.411 nan 8.270 nan 0.000 0.478 172 V N 2.792 122.592 119.914 -0.189 0.000 2.595 172 V HA 0.210 4.330 4.120 -0.000 0.000 0.269 172 V C -2.290 173.675 176.094 -0.215 0.000 0.982 172 V CA -1.687 60.516 62.300 -0.162 0.000 0.873 172 V CB 1.278 33.103 31.823 0.003 0.000 1.051 172 V HN 0.834 nan 8.190 nan 0.000 0.466 173 P HA 0.031 nan 4.420 nan 0.000 0.247 173 P C 0.972 178.275 177.300 0.005 0.000 1.141 173 P CA 0.517 63.482 63.100 -0.226 0.000 0.858 173 P CB 0.496 31.974 31.700 -0.371 0.000 0.804 174 L N 1.932 123.180 121.223 0.042 0.000 2.240 174 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 174 L C 1.633 178.656 176.870 0.255 0.000 1.106 174 L CA 1.407 56.315 54.840 0.112 0.000 0.793 174 L CB -0.090 41.985 42.059 0.027 0.000 0.927 174 L HN 0.509 nan 8.230 nan 0.000 0.446 175 H N -1.940 117.191 119.070 0.101 0.000 3.436 175 H HA 0.127 4.683 4.556 -0.000 0.000 0.244 175 H C 0.393 175.783 175.328 0.103 0.000 1.009 175 H CA -0.090 56.020 56.048 0.104 0.000 1.129 175 H CB 0.332 30.133 29.762 0.063 0.000 1.473 175 H HN -0.096 nan 8.280 nan 0.000 0.510 176 T N 4.228 118.840 114.554 0.096 0.000 2.341 176 T HA -0.100 4.250 4.350 -0.000 0.000 0.216 176 T C 1.358 176.035 174.700 -0.039 0.000 1.109 176 T CA 0.470 62.587 62.100 0.028 0.000 1.555 176 T CB -0.492 68.431 68.868 0.091 0.000 1.075 176 T HN 0.343 nan 8.240 nan 0.000 0.466 177 L N 2.627 123.769 121.223 -0.134 0.000 2.749 177 L HA -0.008 4.332 4.340 -0.000 0.000 0.245 177 L C 2.288 179.122 176.870 -0.060 0.000 1.156 177 L CA 0.864 55.626 54.840 -0.130 0.000 0.890 177 L CB -0.527 41.435 42.059 -0.162 0.000 1.036 177 L HN 0.559 nan 8.230 nan 0.000 0.441 178 R N -0.121 120.365 120.500 -0.023 0.000 2.287 178 R HA 0.275 4.615 4.340 -0.000 0.000 0.197 178 R C 1.035 177.338 176.300 0.006 0.000 0.900 178 R CA 0.249 56.344 56.100 -0.008 0.000 1.052 178 R CB 0.435 30.740 30.300 0.008 0.000 1.117 178 R HN 0.241 nan 8.270 nan 0.000 0.568 179 A N 1.134 123.979 122.820 0.041 0.000 2.346 179 A HA 0.020 4.340 4.320 -0.000 0.000 0.252 179 A C 0.169 177.744 177.584 -0.014 0.000 1.089 179 A CA -0.103 51.967 52.037 0.054 0.000 0.797 179 A CB 0.316 19.444 19.000 0.214 0.000 1.047 179 A HN 0.086 nan 8.150 nan 0.000 0.494 180 D N -0.259 120.084 120.400 -0.096 0.000 2.363 180 D HA 0.033 4.673 4.640 -0.000 0.000 0.226 180 D C 0.735 176.965 176.300 -0.117 0.000 1.020 180 D CA -0.046 53.879 54.000 -0.126 0.000 0.892 180 D CB -0.344 40.354 40.800 -0.169 0.000 0.900 180 D HN 0.519 nan 8.370 nan 0.000 0.531 181 I N 0.712 121.237 120.570 -0.074 0.000 3.055 181 I HA -0.139 4.031 4.170 -0.000 0.000 0.308 181 I C -0.317 175.826 176.117 0.044 0.000 1.224 181 I CA 0.917 62.237 61.300 0.033 0.000 1.443 181 I CB 0.421 38.551 38.000 0.217 0.000 1.318 181 I HN -0.036 nan 8.210 nan 0.000 0.577 182 D N 6.412 126.850 120.400 0.063 0.000 2.629 182 D HA 0.164 4.804 4.640 -0.000 0.000 0.250 182 D C -1.319 175.028 176.300 0.078 0.000 1.126 182 D CA -0.190 53.843 54.000 0.054 0.000 0.852 182 D CB 1.738 42.533 40.800 -0.009 0.000 1.335 182 D HN 0.396 nan 8.370 nan 0.000 0.518 183 Y N 2.896 123.161 120.300 -0.060 0.000 2.310 183 Y HA 0.403 4.952 4.550 -0.000 0.000 0.326 183 Y C -0.346 175.442 175.900 -0.187 0.000 1.151 183 Y CA 0.177 58.137 58.100 -0.234 0.000 1.195 183 Y CB 0.859 39.184 38.460 -0.225 0.000 1.210 183 Y HN 0.313 nan 8.280 nan 0.000 0.483 184 N N 0.887 118.948 118.700 -1.065 0.000 3.339 184 N HA 0.401 5.140 4.740 -0.000 0.000 0.275 184 N C -1.611 173.388 175.510 -0.851 0.000 1.514 184 N CA 0.200 52.754 53.050 -0.825 0.000 0.879 184 N CB 1.696 39.971 38.487 -0.353 0.000 1.557 184 N HN 0.812 nan 8.380 nan 0.000 0.524 185 T N -2.498 111.784 114.554 -0.453 0.000 2.696 185 T HA 0.861 5.211 4.350 -0.000 0.000 0.291 185 T C -0.827 173.781 174.700 -0.153 0.000 1.095 185 T CA -0.627 61.301 62.100 -0.286 0.000 1.026 185 T CB 1.633 70.384 68.868 -0.195 0.000 1.390 185 T HN 0.465 nan 8.240 nan 0.000 0.513 186 S N -0.940 114.707 115.700 -0.088 0.000 2.683 186 S HA 0.507 4.976 4.470 -0.000 0.000 0.278 186 S C -2.347 172.235 174.600 -0.031 0.000 1.059 186 S CA -0.653 57.518 58.200 -0.049 0.000 0.847 186 S CB 1.712 64.887 63.200 -0.043 0.000 1.078 186 S HN 1.000 nan 8.310 nan 0.000 0.456 187 E N 0.822 121.012 120.200 -0.016 0.000 2.246 187 E HA 0.791 5.141 4.350 -0.000 0.000 0.266 187 E C -0.843 175.750 176.600 -0.012 0.000 0.880 187 E CA -0.381 56.008 56.400 -0.017 0.000 0.762 187 E CB 1.817 31.531 29.700 0.023 0.000 1.180 187 E HN 0.830 nan 8.360 nan 0.000 0.416 188 A N 3.451 126.225 122.820 -0.078 0.000 2.435 188 A HA 0.834 5.154 4.320 -0.000 0.000 0.296 188 A C -1.306 176.144 177.584 -0.223 0.000 1.147 188 A CA -0.522 51.475 52.037 -0.067 0.000 0.775 188 A CB 1.014 19.954 19.000 -0.100 0.000 1.340 188 A HN 0.760 nan 8.150 nan 0.000 0.427 189 H N -1.360 117.681 119.070 -0.048 0.000 2.907 189 H HA 0.748 5.304 4.556 -0.000 0.000 0.361 189 H C -0.552 174.734 175.328 -0.070 0.000 1.194 189 H CA 0.232 56.254 56.048 -0.043 0.000 1.152 189 H CB 2.296 32.041 29.762 -0.028 0.000 1.867 189 H HN 0.532 nan 8.280 nan 0.000 0.561 190 T N 0.918 115.494 114.554 0.037 0.000 3.967 190 T HA 0.108 4.458 4.350 -0.000 0.000 0.262 190 T C 0.058 174.640 174.700 -0.197 0.000 0.966 190 T CA 0.449 62.511 62.100 -0.063 0.000 1.169 190 T CB -0.998 67.828 68.868 -0.070 0.000 1.038 190 T HN 1.005 nan 8.240 nan 0.000 0.541 191 T N -1.143 113.316 114.554 -0.159 0.000 7.714 191 T HA -0.321 4.029 4.350 -0.000 0.000 0.312 191 T C 0.553 175.090 174.700 -0.272 0.000 1.937 191 T CA 2.191 64.140 62.100 -0.252 0.000 2.886 191 T CB -2.088 66.600 68.868 -0.300 0.000 2.426 191 T HN 0.592 nan 8.240 nan 0.000 1.226 192 Y N 1.067 121.393 120.300 0.044 0.000 2.589 192 Y HA 0.621 5.171 4.550 -0.000 0.000 0.271 192 Y C 1.784 177.719 175.900 0.060 0.000 1.107 192 Y CA 0.115 58.239 58.100 0.039 0.000 1.273 192 Y CB 0.841 39.315 38.460 0.023 0.000 1.266 192 Y HN 0.878 nan 8.280 nan 0.000 0.504 193 G N -0.620 108.326 108.800 0.244 0.000 2.347 193 G HA2 0.247 4.207 3.960 -0.000 0.000 0.303 193 G HA3 0.247 4.207 3.960 -0.000 0.000 0.303 193 G C -1.541 173.394 174.900 0.059 0.000 1.481 193 G CA -0.613 44.609 45.100 0.203 0.000 0.914 193 G HN -0.003 nan 8.290 nan 0.000 0.638 194 V N 0.235 120.060 119.914 -0.148 0.000 2.975 194 V HA 0.285 4.405 4.120 -0.000 0.000 0.300 194 V C 0.379 176.284 176.094 -0.314 0.000 1.186 194 V CA 0.658 62.589 62.300 -0.615 0.000 1.311 194 V CB 0.208 31.831 31.823 -0.332 0.000 0.917 194 V HN 0.574 nan 8.190 nan 0.000 0.512 195 I N 6.331 126.699 120.570 -0.336 0.000 2.521 195 I HA 0.404 4.574 4.170 -0.000 0.000 0.277 195 I C 0.465 176.497 176.117 -0.142 0.000 1.054 195 I CA -0.242 60.945 61.300 -0.189 0.000 1.117 195 I CB 1.338 39.209 38.000 -0.216 0.000 1.217 195 I HN 0.728 nan 8.210 nan 0.000 0.469 196 G N 5.400 114.155 108.800 -0.075 0.000 2.415 196 G HA2 0.467 4.427 3.960 -0.000 0.000 0.317 196 G HA3 0.467 4.427 3.960 -0.000 0.000 0.317 196 G C -0.782 174.131 174.900 0.022 0.000 1.152 196 G CA -0.354 44.728 45.100 -0.031 0.000 0.956 196 G HN 0.314 nan 8.290 nan 0.000 0.458 197 V N 2.805 122.730 119.914 0.019 0.000 2.567 197 V HA 0.671 4.791 4.120 -0.000 0.000 0.289 197 V C -0.529 175.571 176.094 0.011 0.000 1.049 197 V CA -0.415 61.919 62.300 0.058 0.000 0.969 197 V CB 1.415 33.275 31.823 0.061 0.000 0.995 197 V HN 0.739 nan 8.190 nan 0.000 0.471 198 K N 5.089 125.516 120.400 0.045 0.000 2.385 198 K HA 0.795 5.115 4.320 -0.000 0.000 0.248 198 K C -1.047 175.480 176.600 -0.122 0.000 0.955 198 K CA -0.570 55.628 56.287 -0.148 0.000 0.816 198 K CB 2.172 34.601 32.500 -0.118 0.000 1.250 198 K HN 0.604 nan 8.250 nan 0.000 0.434 199 V N -2.554 117.084 119.914 -0.461 0.000 2.876 199 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 199 V C -1.466 174.385 176.094 -0.404 0.000 1.085 199 V CA -0.825 61.360 62.300 -0.191 0.000 0.945 199 V CB 1.735 33.500 31.823 -0.095 0.000 1.017 199 V HN 0.797 nan 8.190 nan 0.000 0.428 200 W N 3.992 125.373 121.300 0.135 0.000 2.413 200 W HA 0.579 5.239 4.660 -0.000 0.000 0.308 200 W C -0.955 175.645 176.519 0.134 0.000 0.997 200 W CA -0.709 56.741 57.345 0.176 0.000 1.447 200 W CB 1.855 31.438 29.460 0.204 0.000 1.263 200 W HN 0.563 nan 8.180 nan 0.000 0.416 201 I N 3.486 124.196 120.570 0.234 0.000 2.268 201 I HA 0.069 4.239 4.170 -0.000 0.000 0.290 201 I C 0.200 176.412 176.117 0.159 0.000 1.125 201 I CA -0.613 60.779 61.300 0.154 0.000 1.236 201 I CB -0.169 37.863 38.000 0.054 0.000 1.469 201 I HN 0.180 nan 8.210 nan 0.000 0.512 202 F N 6.583 126.596 119.950 0.106 0.000 2.650 202 F HA 0.102 4.629 4.527 -0.000 0.000 0.338 202 F C 1.317 177.144 175.800 0.046 0.000 1.311 202 F CA 0.144 58.190 58.000 0.077 0.000 1.106 202 F CB -0.020 39.021 39.000 0.069 0.000 1.500 202 F HN 0.348 nan 8.300 nan 0.000 0.670 203 K N 2.522 122.667 120.400 -0.424 0.000 2.057 203 K HA 0.178 4.497 4.320 -0.000 0.000 0.206 203 K C 1.074 177.400 176.600 -0.456 0.000 1.050 203 K CA 0.935 57.029 56.287 -0.322 0.000 0.935 203 K CB -0.111 32.270 32.500 -0.199 0.000 0.715 203 K HN 0.668 nan 8.250 nan 0.000 0.439 204 G N -0.359 107.994 108.800 -0.745 0.000 2.601 204 G HA2 0.058 4.017 3.960 -0.000 0.000 0.291 204 G HA3 0.058 4.017 3.960 -0.000 0.000 0.291 204 G C -0.322 174.235 174.900 -0.571 0.000 1.456 204 G CA -0.580 44.177 45.100 -0.572 0.000 0.804 204 G HN 0.021 nan 8.290 nan 0.000 0.499 205 E N -0.254 119.849 120.200 -0.163 0.000 2.152 205 E HA 0.086 4.436 4.350 -0.000 0.000 0.192 205 E C 0.941 177.582 176.600 0.067 0.000 0.983 205 E CA 0.977 57.451 56.400 0.123 0.000 0.818 205 E CB 0.964 30.773 29.700 0.181 0.000 0.758 205 E HN 0.530 nan 8.360 nan 0.000 0.467 206 I N 0.000 120.566 120.570 -0.006 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 206 I CB 0.000 38.007 38.000 0.011 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494