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 2ale_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAPNPKAFP LADAALTQQI LDVVQQAANL RQLKKGANEA TKTLNRGISE DATA SEQUENCE FIIMAADCEP IEILLHLPLL CEDKNVPYVF VPSRVALGRA CGVSRPVIAA DATA SEQUENCE SITTNDASAI KTQIYAVKDK IETLLILEHH HH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 S N 0.896 116.608 115.700 0.019 0.000 2.595 2 S HA 0.933 5.403 4.470 -0.000 0.000 0.281 2 S C -0.403 174.208 174.600 0.018 0.000 1.117 2 S CA -0.727 57.484 58.200 0.018 0.000 0.873 2 S CB 2.291 65.503 63.200 0.019 0.000 1.108 2 S HN 0.805 nan 8.310 nan 0.000 0.477 3 A N 2.804 125.632 122.820 0.013 0.000 2.351 3 A HA 0.649 4.969 4.320 -0.000 0.000 0.257 3 A C -2.351 175.240 177.584 0.010 0.000 1.087 3 A CA -1.314 50.730 52.037 0.011 0.000 0.798 3 A CB -0.644 18.359 19.000 0.004 0.000 1.033 3 A HN 0.558 nan 8.150 nan 0.000 0.488 4 P HA -0.012 nan 4.420 nan 0.000 0.267 4 P C -0.397 176.890 177.300 -0.022 0.000 1.205 4 P CA -0.315 62.785 63.100 0.000 0.000 0.765 4 P CB 0.320 32.022 31.700 0.004 0.000 0.828 5 N N 4.596 123.274 118.700 -0.036 0.000 2.454 5 N HA -0.018 4.722 4.740 -0.000 0.000 0.254 5 N C -1.053 174.426 175.510 -0.052 0.000 1.228 5 N CA -1.134 51.892 53.050 -0.040 0.000 0.900 5 N CB 0.623 39.085 38.487 -0.043 0.000 1.089 5 N HN 0.276 nan 8.380 nan 0.000 0.449 6 P HA -0.122 nan 4.420 nan 0.000 0.221 6 P C 0.385 177.734 177.300 0.081 0.000 1.145 6 P CA 1.219 64.319 63.100 0.000 0.000 0.795 6 P CB 0.366 32.063 31.700 -0.005 0.000 0.775 7 K N -0.318 120.110 120.400 0.047 0.000 2.444 7 K HA 0.184 4.504 4.320 -0.000 0.000 0.193 7 K C 1.179 177.642 176.600 -0.228 0.000 1.024 7 K CA 0.056 56.393 56.287 0.082 0.000 1.077 7 K CB -0.089 32.439 32.500 0.047 0.000 0.833 7 K HN 0.040 nan 8.250 nan 0.000 0.517 8 A N 2.176 124.744 122.820 -0.420 0.000 3.091 8 A HA 0.299 4.619 4.320 -0.000 0.000 0.264 8 A C -0.278 176.830 177.584 -0.793 0.000 1.673 8 A CA -0.496 50.772 52.037 -1.282 0.000 1.362 8 A CB -1.340 17.155 19.000 -0.841 0.000 1.137 8 A HN 0.226 nan 8.150 nan 0.000 0.617 9 F N -0.602 119.134 119.950 -0.357 0.000 2.563 9 F HA 0.826 5.353 4.527 -0.000 0.000 0.316 9 F C -2.919 173.290 175.800 0.682 0.000 1.076 9 F CA -3.524 54.552 58.000 0.128 0.000 0.921 9 F CB 1.381 40.345 39.000 -0.060 0.000 1.209 9 F HN 0.010 nan 8.300 nan 0.000 0.462 10 P HA 0.177 nan 4.420 nan 0.000 0.275 10 P C -1.178 176.368 177.300 0.410 0.000 1.228 10 P CA -0.301 63.134 63.100 0.559 0.000 0.786 10 P CB 2.193 34.148 31.700 0.425 0.000 0.927 11 L N 2.225 123.606 121.223 0.264 0.000 2.272 11 L HA 0.467 4.807 4.340 -0.000 0.000 0.289 11 L C 0.271 177.229 176.870 0.147 0.000 1.032 11 L CA -0.852 54.111 54.840 0.206 0.000 0.810 11 L CB 1.301 43.430 42.059 0.115 0.000 1.205 11 L HN 0.431 nan 8.230 nan 0.000 0.422 12 A N 3.598 126.499 122.820 0.136 0.000 2.488 12 A HA 0.253 4.573 4.320 -0.000 0.000 0.249 12 A C -0.126 177.496 177.584 0.064 0.000 1.083 12 A CA -0.530 51.555 52.037 0.080 0.000 0.768 12 A CB 0.087 19.124 19.000 0.062 0.000 1.017 12 A HN 0.820 nan 8.150 nan 0.000 0.496 13 D N 1.975 122.401 120.400 0.045 0.000 2.380 13 D HA 0.363 5.003 4.640 -0.000 0.000 0.254 13 D C 1.274 177.592 176.300 0.031 0.000 1.288 13 D CA 0.172 54.192 54.000 0.035 0.000 1.008 13 D CB 0.216 41.031 40.800 0.025 0.000 1.099 13 D HN 0.448 nan 8.370 nan 0.000 0.537 14 A N -0.016 122.819 122.820 0.025 0.000 1.892 14 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 14 A C 2.220 179.816 177.584 0.020 0.000 1.188 14 A CA 2.992 55.043 52.037 0.023 0.000 0.631 14 A CB -1.507 17.504 19.000 0.019 0.000 0.822 14 A HN 0.708 nan 8.150 nan 0.000 0.447 15 A N -0.748 122.081 122.820 0.015 0.000 1.858 15 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 15 A C 2.141 179.731 177.584 0.009 0.000 1.190 15 A CA 1.808 53.852 52.037 0.011 0.000 0.617 15 A CB -0.696 18.308 19.000 0.006 0.000 0.827 15 A HN 0.732 nan 8.150 nan 0.000 0.443 16 L N -0.196 121.031 121.223 0.007 0.000 2.131 16 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 16 L C 2.405 179.281 176.870 0.009 0.000 1.092 16 L CA 2.644 57.483 54.840 -0.002 0.000 0.759 16 L CB -1.085 40.970 42.059 -0.008 0.000 0.903 16 L HN 0.382 nan 8.230 nan 0.000 0.435 17 T N -0.831 113.738 114.554 0.025 0.000 2.708 17 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 17 T C 1.816 176.537 174.700 0.035 0.000 1.037 17 T CA 1.429 63.552 62.100 0.037 0.000 1.146 17 T CB -0.100 68.794 68.868 0.044 0.000 0.865 17 T HN 0.363 nan 8.240 nan 0.000 0.435 18 Q N 0.872 120.688 119.800 0.027 0.000 2.119 18 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 18 Q C 2.302 178.318 176.000 0.027 0.000 0.972 18 Q CA 1.268 57.086 55.803 0.026 0.000 0.847 18 Q CB -0.487 28.263 28.738 0.021 0.000 0.903 18 Q HN 0.650 nan 8.270 nan 0.000 0.433 19 Q N 0.297 120.108 119.800 0.019 0.000 2.050 19 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 19 Q C 2.116 178.135 176.000 0.032 0.000 0.980 19 Q CA 1.136 56.948 55.803 0.016 0.000 0.840 19 Q CB -0.078 28.658 28.738 -0.004 0.000 0.898 19 Q HN 0.353 nan 8.270 nan 0.000 0.424 20 I N 0.554 121.144 120.570 0.032 0.000 2.142 20 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 20 I C 2.278 178.456 176.117 0.102 0.000 1.078 20 I CA 1.055 62.401 61.300 0.076 0.000 1.343 20 I CB -0.262 37.780 38.000 0.071 0.000 1.046 20 I HN 0.290 nan 8.210 nan 0.000 0.405 21 L N 0.274 121.539 121.223 0.071 0.000 2.079 21 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 21 L C 2.193 179.096 176.870 0.054 0.000 1.081 21 L CA 1.652 56.529 54.840 0.061 0.000 0.752 21 L CB -0.691 41.395 42.059 0.046 0.000 0.896 21 L HN 0.343 nan 8.230 nan 0.000 0.433 22 D N -0.334 120.096 120.400 0.051 0.000 2.117 22 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 22 D C 2.096 178.429 176.300 0.055 0.000 0.982 22 D CA 0.870 54.896 54.000 0.043 0.000 0.828 22 D CB 0.222 41.043 40.800 0.035 0.000 0.967 22 D HN 0.005 nan 8.370 nan 0.000 0.464 23 V N -0.147 119.815 119.914 0.081 0.000 2.427 23 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 23 V C 2.570 178.720 176.094 0.095 0.000 1.051 23 V CA 1.054 63.419 62.300 0.108 0.000 1.048 23 V CB -0.206 31.728 31.823 0.186 0.000 0.666 23 V HN 0.164 nan 8.190 nan 0.000 0.456 24 V N 0.183 120.154 119.914 0.095 0.000 2.332 24 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 24 V C 2.559 178.667 176.094 0.024 0.000 1.055 24 V CA 2.340 64.669 62.300 0.050 0.000 1.038 24 V CB -0.659 31.195 31.823 0.052 0.000 0.651 24 V HN 0.614 nan 8.190 nan 0.000 0.450 25 Q N 0.072 119.890 119.800 0.030 0.000 2.084 25 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 25 Q C 2.226 178.234 176.000 0.014 0.000 0.978 25 Q CA 2.106 57.920 55.803 0.019 0.000 0.844 25 Q CB -0.187 28.563 28.738 0.021 0.000 0.898 25 Q HN 0.731 nan 8.270 nan 0.000 0.426 26 Q N -0.285 119.528 119.800 0.020 0.000 2.119 26 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 26 Q C 2.075 178.079 176.000 0.007 0.000 0.972 26 Q CA 1.328 57.140 55.803 0.015 0.000 0.847 26 Q CB -0.140 28.611 28.738 0.022 0.000 0.903 26 Q HN 0.483 nan 8.270 nan 0.000 0.433 27 A N 1.110 123.933 122.820 0.006 0.000 1.930 27 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 27 A C 2.288 179.860 177.584 -0.020 0.000 1.175 27 A CA 1.459 53.487 52.037 -0.014 0.000 0.627 27 A CB -0.683 18.296 19.000 -0.035 0.000 0.815 27 A HN 0.386 nan 8.150 nan 0.000 0.443 28 A N 0.438 123.250 122.820 -0.014 0.000 1.877 28 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 28 A C 1.905 179.483 177.584 -0.011 0.000 1.186 28 A CA 1.751 53.780 52.037 -0.014 0.000 0.620 28 A CB -0.603 18.392 19.000 -0.008 0.000 0.822 28 A HN 0.533 nan 8.150 nan 0.000 0.443 29 N N -0.461 118.235 118.700 -0.006 0.000 2.244 29 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 29 N C 1.028 176.534 175.510 -0.007 0.000 1.016 29 N CA 0.933 53.980 53.050 -0.005 0.000 0.866 29 N CB -0.262 38.225 38.487 -0.001 0.000 0.980 29 N HN 0.311 nan 8.380 nan 0.000 0.430 30 L N 0.648 121.865 121.223 -0.009 0.000 2.592 30 L HA 0.178 4.518 4.340 -0.000 0.000 0.227 30 L C -0.090 176.771 176.870 -0.016 0.000 1.127 30 L CA 0.318 55.151 54.840 -0.012 0.000 0.884 30 L CB -0.366 41.687 42.059 -0.012 0.000 1.065 30 L HN 0.015 nan 8.230 nan 0.000 0.457 31 R N -0.251 120.239 120.500 -0.017 0.000 3.267 31 R HA -0.239 4.101 4.340 -0.000 0.000 0.254 31 R C 0.608 176.892 176.300 -0.027 0.000 0.993 31 R CA 0.678 56.766 56.100 -0.021 0.000 0.670 31 R CB -2.513 27.776 30.300 -0.017 0.000 1.125 31 R HN 0.414 nan 8.270 nan 0.000 0.434 32 Q N 0.543 120.323 119.800 -0.034 0.000 2.158 32 Q HA 0.373 4.713 4.340 -0.000 0.000 0.306 32 Q C -1.129 174.829 176.000 -0.069 0.000 0.878 32 Q CA -0.471 55.305 55.803 -0.045 0.000 1.136 32 Q CB 0.623 29.338 28.738 -0.039 0.000 1.253 32 Q HN 0.300 nan 8.270 nan 0.000 0.441 33 L N -0.223 120.962 121.223 -0.063 0.000 2.472 33 L HA 0.586 4.926 4.340 -0.000 0.000 0.260 33 L C -1.980 174.852 176.870 -0.063 0.000 0.963 33 L CA -0.404 54.388 54.840 -0.079 0.000 0.829 33 L CB 1.812 43.831 42.059 -0.068 0.000 1.348 33 L HN -0.197 nan 8.230 nan 0.000 0.408 34 K N 3.716 124.073 120.400 -0.072 0.000 2.270 34 K HA 0.548 4.868 4.320 -0.000 0.000 0.255 34 K C -1.249 175.320 176.600 -0.051 0.000 0.936 34 K CA -0.628 55.626 56.287 -0.054 0.000 0.809 34 K CB 2.136 34.605 32.500 -0.053 0.000 1.131 34 K HN 0.573 nan 8.250 nan 0.000 0.427 35 K N 0.464 120.843 120.400 -0.035 0.000 2.207 35 K HA 0.713 5.033 4.320 -0.000 0.000 0.255 35 K C -0.122 176.466 176.600 -0.021 0.000 0.941 35 K CA -0.801 55.469 56.287 -0.028 0.000 0.825 35 K CB 1.806 34.294 32.500 -0.020 0.000 1.119 35 K HN 0.784 nan 8.250 nan 0.000 0.430 36 G N 0.503 109.292 108.800 -0.018 0.000 2.650 36 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 36 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 36 G C 0.377 175.274 174.900 -0.005 0.000 1.205 36 G CA -0.436 44.660 45.100 -0.007 0.000 0.781 36 G HN 0.587 nan 8.290 nan 0.000 0.648 37 A N 0.940 123.768 122.820 0.014 0.000 1.877 37 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 37 A C 2.213 179.841 177.584 0.073 0.000 1.186 37 A CA 2.621 54.683 52.037 0.042 0.000 0.620 37 A CB -0.519 18.540 19.000 0.098 0.000 0.822 37 A HN 1.344 nan 8.150 nan 0.000 0.443 38 N N -0.385 118.344 118.700 0.049 0.000 2.084 38 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 38 N C 1.684 177.205 175.510 0.018 0.000 1.030 38 N CA 1.679 54.749 53.050 0.033 0.000 0.849 38 N CB -0.178 38.313 38.487 0.007 0.000 1.012 38 N HN 0.390 nan 8.380 nan 0.000 0.423 39 E N 0.224 120.426 120.200 0.003 0.000 2.110 39 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 39 E C 1.905 178.495 176.600 -0.017 0.000 0.988 39 E CA 1.032 57.426 56.400 -0.010 0.000 0.804 39 E CB -0.555 29.135 29.700 -0.017 0.000 0.745 39 E HN 0.506 nan 8.360 nan 0.000 0.458 40 A N 0.919 123.727 122.820 -0.021 0.000 1.877 40 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 40 A C 2.476 180.045 177.584 -0.026 0.000 1.186 40 A CA 2.147 54.159 52.037 -0.042 0.000 0.620 40 A CB -0.985 17.975 19.000 -0.067 0.000 0.822 40 A HN 0.252 nan 8.150 nan 0.000 0.443 41 T N 0.219 114.784 114.554 0.018 0.000 2.720 41 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 41 T C 1.895 176.605 174.700 0.016 0.000 1.037 41 T CA 1.836 63.967 62.100 0.051 0.000 1.144 41 T CB -0.246 68.704 68.868 0.137 0.000 0.864 41 T HN 0.552 nan 8.240 nan 0.000 0.444 42 K N 0.737 121.140 120.400 0.006 0.000 2.097 42 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 42 K C 2.791 179.384 176.600 -0.012 0.000 1.049 42 K CA 1.683 57.967 56.287 -0.005 0.000 0.933 42 K CB -0.404 32.091 32.500 -0.008 0.000 0.717 42 K HN 0.553 nan 8.250 nan 0.000 0.442 43 T N -0.043 114.499 114.554 -0.020 0.000 2.821 43 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 43 T C 1.986 176.673 174.700 -0.022 0.000 1.046 43 T CA 0.811 62.895 62.100 -0.027 0.000 1.139 43 T CB -0.341 68.501 68.868 -0.044 0.000 0.871 43 T HN 0.063 nan 8.240 nan 0.000 0.454 44 L N 1.142 122.352 121.223 -0.022 0.000 2.027 44 L HA -0.015 4.325 4.340 -0.000 0.000 0.206 44 L C 2.772 179.637 176.870 -0.009 0.000 1.074 44 L CA 1.675 56.504 54.840 -0.018 0.000 0.745 44 L CB -0.725 41.318 42.059 -0.026 0.000 0.898 44 L HN 0.372 nan 8.230 nan 0.000 0.433 45 N N -0.290 118.407 118.700 -0.005 0.000 2.223 45 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 45 N C 1.667 177.175 175.510 -0.004 0.000 1.016 45 N CA 0.803 53.852 53.050 -0.003 0.000 0.863 45 N CB -0.004 38.482 38.487 -0.002 0.000 0.983 45 N HN 0.274 nan 8.380 nan 0.000 0.429 46 R N 0.012 120.509 120.500 -0.006 0.000 2.297 46 R HA 0.081 4.421 4.340 -0.000 0.000 0.197 46 R C 0.887 177.184 176.300 -0.004 0.000 0.943 46 R CA 0.419 56.516 56.100 -0.006 0.000 1.038 46 R CB 0.360 30.655 30.300 -0.008 0.000 0.957 46 R HN 0.216 nan 8.270 nan 0.000 0.484 47 G N 2.334 111.131 108.800 -0.004 0.000 2.160 47 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 47 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 47 G C 0.531 175.431 174.900 0.001 0.000 1.008 47 G CA 0.573 45.673 45.100 -0.001 0.000 0.724 47 G HN 0.549 nan 8.290 nan 0.000 0.514 48 I N -2.069 118.498 120.570 -0.007 0.000 3.914 48 I HA 0.610 4.780 4.170 -0.000 0.000 0.333 48 I C 0.535 176.640 176.117 -0.020 0.000 1.449 48 I CA 0.044 61.339 61.300 -0.009 0.000 1.135 48 I CB 0.795 38.788 38.000 -0.013 0.000 1.073 48 I HN 0.126 nan 8.210 nan 0.000 0.401 49 S N 1.298 116.986 115.700 -0.020 0.000 2.429 49 S HA 0.301 4.771 4.470 -0.000 0.000 0.302 49 S C 1.004 175.600 174.600 -0.007 0.000 1.115 49 S CA -0.458 57.717 58.200 -0.042 0.000 1.095 49 S CB 1.058 64.231 63.200 -0.045 0.000 0.987 49 S HN 0.282 nan 8.310 nan 0.000 0.474 50 E N 3.241 123.426 120.200 -0.026 0.000 2.076 50 E HA 0.126 4.476 4.350 -0.000 0.000 0.190 50 E C 0.044 176.782 176.600 0.231 0.000 0.979 50 E CA 0.967 57.426 56.400 0.098 0.000 0.807 50 E CB 0.037 29.820 29.700 0.139 0.000 0.761 50 E HN 0.741 nan 8.360 nan 0.000 0.454 51 F N -1.766 118.190 119.950 0.011 0.000 2.744 51 F HA 0.478 5.005 4.527 -0.000 0.000 0.311 51 F C -1.132 174.662 175.800 -0.009 0.000 1.144 51 F CA -1.319 56.683 58.000 0.004 0.000 0.938 51 F CB 0.862 39.862 39.000 -0.000 0.000 1.292 51 F HN -0.382 nan 8.300 nan 0.000 0.444 52 I N 3.383 124.075 120.570 0.203 0.000 2.404 52 I HA 0.486 4.656 4.170 -0.000 0.000 0.293 52 I C -0.665 175.510 176.117 0.096 0.000 0.992 52 I CA -0.828 60.503 61.300 0.051 0.000 1.149 52 I CB 1.533 39.523 38.000 -0.017 0.000 1.315 52 I HN 0.529 nan 8.210 nan 0.000 0.446 53 I N 6.875 127.457 120.570 0.019 0.000 2.433 53 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 53 I C -0.035 176.016 176.117 -0.110 0.000 1.001 53 I CA -0.176 61.128 61.300 0.007 0.000 1.119 53 I CB 1.603 39.651 38.000 0.080 0.000 1.289 53 I HN 0.375 nan 8.210 nan 0.000 0.438 54 M N 4.020 123.493 119.600 -0.213 0.000 2.572 54 M HA 0.755 5.235 4.480 -0.000 0.000 0.299 54 M C -0.651 175.647 176.300 -0.003 0.000 1.205 54 M CA -0.821 54.341 55.300 -0.230 0.000 0.876 54 M CB 2.362 34.585 32.600 -0.628 0.000 1.728 54 M HN 0.629 nan 8.290 nan 0.000 0.458 55 A N 0.975 123.856 122.820 0.100 0.000 2.320 55 A HA 0.684 5.004 4.320 -0.000 0.000 0.287 55 A C 0.800 178.560 177.584 0.293 0.000 1.181 55 A CA -0.254 51.885 52.037 0.170 0.000 0.831 55 A CB 0.479 19.540 19.000 0.102 0.000 1.102 55 A HN 1.019 nan 8.150 nan 0.000 0.513 56 A N 2.154 125.148 122.820 0.289 0.000 2.119 56 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 56 A C 1.113 178.752 177.584 0.091 0.000 1.153 56 A CA 1.525 53.676 52.037 0.190 0.000 0.692 56 A CB -0.224 18.844 19.000 0.113 0.000 0.799 56 A HN 0.810 nan 8.150 nan 0.000 0.458 57 D N -1.274 119.181 120.400 0.092 0.000 2.388 57 D HA 0.069 4.709 4.640 -0.000 0.000 0.221 57 D C 0.347 176.684 176.300 0.061 0.000 1.133 57 D CA -0.442 53.594 54.000 0.060 0.000 0.831 57 D CB -1.549 39.281 40.800 0.049 0.000 0.962 57 D HN 0.193 nan 8.370 nan 0.000 0.502 58 C N 1.175 120.525 119.300 0.083 0.000 2.634 58 C HA 0.336 4.796 4.460 -0.000 0.000 0.418 58 C C 0.140 175.164 174.990 0.056 0.000 1.373 58 C CA -0.033 59.030 59.018 0.074 0.000 1.756 58 C CB -0.882 26.917 27.740 0.098 0.000 2.589 58 C HN 0.365 nan 8.230 nan 0.000 0.602 59 E N 6.289 126.515 120.200 0.044 0.000 2.244 59 E HA 0.592 4.942 4.350 -0.000 0.000 0.260 59 E C -2.191 174.427 176.600 0.031 0.000 0.884 59 E CA -1.191 55.230 56.400 0.035 0.000 0.777 59 E CB 1.173 30.890 29.700 0.028 0.000 1.197 59 E HN 0.749 nan 8.360 nan 0.000 0.416 60 P HA 0.181 nan 4.420 nan 0.000 0.277 60 P C 0.631 177.957 177.300 0.044 0.000 1.240 60 P CA -0.480 62.640 63.100 0.033 0.000 0.798 60 P CB 1.146 32.862 31.700 0.028 0.000 0.979 61 I N 1.416 122.014 120.570 0.045 0.000 2.493 61 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 61 I C 1.768 177.925 176.117 0.067 0.000 1.160 61 I CA 1.484 62.820 61.300 0.060 0.000 1.445 61 I CB -0.454 37.572 38.000 0.043 0.000 1.086 61 I HN 0.319 nan 8.210 nan 0.000 0.433 62 E N 0.640 120.873 120.200 0.055 0.000 2.160 62 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 62 E C 2.181 178.828 176.600 0.079 0.000 0.991 62 E CA 1.808 58.243 56.400 0.059 0.000 0.810 62 E CB -0.713 29.012 29.700 0.042 0.000 0.742 62 E HN 0.766 nan 8.360 nan 0.000 0.466 63 I N -1.295 119.320 120.570 0.074 0.000 2.657 63 I HA -0.149 4.021 4.170 -0.000 0.000 0.261 63 I C 1.730 177.942 176.117 0.159 0.000 1.212 63 I CA 1.270 62.624 61.300 0.090 0.000 1.453 63 I CB -0.334 37.705 38.000 0.064 0.000 1.092 63 I HN 0.127 nan 8.210 nan 0.000 0.452 64 L N -1.426 119.870 121.223 0.122 0.000 2.966 64 L HA 0.360 4.700 4.340 -0.000 0.000 0.262 64 L C 1.572 178.397 176.870 -0.075 0.000 1.165 64 L CA -0.086 54.771 54.840 0.029 0.000 0.978 64 L CB -0.063 41.991 42.059 -0.008 0.000 1.337 64 L HN 0.143 nan 8.230 nan 0.000 0.563 65 L N 1.508 122.761 121.223 0.051 0.000 2.447 65 L HA -0.160 4.180 4.340 -0.000 0.000 0.225 65 L C 2.843 179.672 176.870 -0.068 0.000 1.148 65 L CA 1.154 55.995 54.840 0.001 0.000 0.808 65 L CB -0.793 41.297 42.059 0.051 0.000 0.928 65 L HN 0.609 nan 8.230 nan 0.000 0.448 66 H N -0.938 118.074 119.070 -0.097 0.000 2.470 66 H HA -0.021 4.535 4.556 -0.000 0.000 0.289 66 H C 2.117 177.338 175.328 -0.178 0.000 1.033 66 H CA 0.452 56.428 56.048 -0.121 0.000 1.331 66 H CB -0.444 29.267 29.762 -0.084 0.000 1.414 66 H HN 0.327 nan 8.280 nan 0.000 0.545 67 L N 0.820 121.581 121.223 -0.770 0.000 2.012 67 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 67 L C -0.231 176.285 176.870 -0.589 0.000 1.073 67 L CA 1.441 55.906 54.840 -0.625 0.000 0.748 67 L CB -1.492 40.203 42.059 -0.607 0.000 0.891 67 L HN 0.300 nan 8.230 nan 0.000 0.431 68 P HA -0.167 nan 4.420 nan 0.000 0.216 68 P C 1.754 178.607 177.300 -0.745 0.000 1.150 68 P CA 1.035 63.406 63.100 -1.216 0.000 0.837 68 P CB 0.103 30.918 31.700 -1.475 0.000 0.786 69 L N -1.245 119.722 121.223 -0.427 0.000 2.017 69 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 69 L C 2.271 179.089 176.870 -0.086 0.000 1.073 69 L CA 1.697 56.418 54.840 -0.198 0.000 0.745 69 L CB -1.914 40.026 42.059 -0.198 0.000 0.894 69 L HN -0.027 nan 8.230 nan 0.000 0.432 70 L N -0.938 120.202 121.223 -0.139 0.000 2.046 70 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 70 L C 2.574 179.393 176.870 -0.085 0.000 1.077 70 L CA 1.666 56.460 54.840 -0.076 0.000 0.747 70 L CB -0.831 41.188 42.059 -0.066 0.000 0.896 70 L HN 0.306 nan 8.230 nan 0.000 0.432 71 C N -0.395 118.797 119.300 -0.180 0.000 2.425 71 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 71 C C 2.565 177.544 174.990 -0.017 0.000 1.280 71 C CA 0.833 59.790 59.018 -0.102 0.000 1.744 71 C CB -0.915 26.740 27.740 -0.141 0.000 1.989 71 C HN 0.574 nan 8.230 nan 0.000 0.491 72 E N 0.665 120.840 120.200 -0.042 0.000 2.106 72 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 72 E C 1.546 178.133 176.600 -0.021 0.000 0.984 72 E CA 1.075 57.486 56.400 0.018 0.000 0.806 72 E CB -0.168 29.575 29.700 0.072 0.000 0.750 72 E HN 0.630 nan 8.360 nan 0.000 0.458 73 D N 0.375 120.787 120.400 0.020 0.000 2.183 73 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 73 D C 1.445 177.740 176.300 -0.008 0.000 0.969 73 D CA 0.854 54.856 54.000 0.004 0.000 0.842 73 D CB 0.139 40.970 40.800 0.053 0.000 0.957 73 D HN -0.027 nan 8.370 nan 0.000 0.484 74 K N 0.671 121.069 120.400 -0.003 0.000 2.374 74 K HA 0.017 4.337 4.320 -0.000 0.000 0.196 74 K C 0.290 176.892 176.600 0.002 0.000 1.023 74 K CA -0.217 56.069 56.287 -0.001 0.000 1.103 74 K CB -0.104 32.395 32.500 -0.001 0.000 0.848 74 K HN -0.032 nan 8.250 nan 0.000 0.528 75 N N 0.679 119.381 118.700 0.003 0.000 2.740 75 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 75 N C -1.423 174.104 175.510 0.028 0.000 1.062 75 N CA 0.345 53.399 53.050 0.007 0.000 0.704 75 N CB -1.386 37.096 38.487 -0.009 0.000 0.968 75 N HN -0.101 nan 8.380 nan 0.000 0.547 76 V N 0.999 120.947 119.914 0.058 0.000 2.459 76 V HA 0.530 4.650 4.120 -0.000 0.000 0.295 76 V C -1.896 174.289 176.094 0.152 0.000 1.029 76 V CA -1.517 60.832 62.300 0.082 0.000 0.874 76 V CB 1.878 33.739 31.823 0.064 0.000 0.985 76 V HN 0.111 nan 8.190 nan 0.000 0.438 77 P HA 0.265 nan 4.420 nan 0.000 0.268 77 P C -1.482 175.928 177.300 0.184 0.000 1.204 77 P CA 0.204 63.358 63.100 0.090 0.000 0.768 77 P CB 0.141 31.850 31.700 0.016 0.000 0.842 78 Y N 1.374 121.681 120.300 0.013 0.000 2.562 78 Y HA 0.781 5.331 4.550 -0.000 0.000 0.345 78 Y C -1.179 174.708 175.900 -0.022 0.000 1.045 78 Y CA -1.607 56.476 58.100 -0.029 0.000 1.028 78 Y CB 1.056 39.446 38.460 -0.117 0.000 1.297 78 Y HN 0.322 nan 8.280 nan 0.000 0.463 79 V N -0.936 118.949 119.914 -0.050 0.000 3.204 79 V HA 0.667 4.787 4.120 -0.000 0.000 0.298 79 V C -1.738 174.313 176.094 -0.072 0.000 1.328 79 V CA -1.384 60.898 62.300 -0.029 0.000 1.035 79 V CB 1.980 33.796 31.823 -0.012 0.000 1.095 79 V HN 0.770 nan 8.190 nan 0.000 0.442 80 F N 1.487 121.495 119.950 0.097 0.000 2.450 80 F HA 0.832 5.360 4.527 0.000 0.000 0.332 80 F C 0.376 176.218 175.800 0.070 0.000 1.093 80 F CA -0.672 57.381 58.000 0.089 0.000 1.003 80 F CB 2.157 41.215 39.000 0.097 0.000 1.151 80 F HN 0.663 nan 8.300 nan 0.000 0.474 81 V N 1.162 121.209 119.914 0.223 0.000 2.769 81 V HA 0.512 4.632 4.120 -0.000 0.000 0.312 81 V C -2.077 174.110 176.094 0.154 0.000 1.058 81 V CA -1.930 60.459 62.300 0.149 0.000 0.952 81 V CB 1.663 33.545 31.823 0.099 0.000 1.019 81 V HN 0.573 nan 8.190 nan 0.000 0.445 82 P HA -0.035 nan 4.420 nan 0.000 0.221 82 P C 0.636 177.982 177.300 0.078 0.000 1.150 82 P CA 1.069 64.223 63.100 0.090 0.000 0.800 82 P CB 0.485 32.224 31.700 0.064 0.000 0.787 83 S N -0.207 115.535 115.700 0.070 0.000 2.552 83 S HA 0.311 4.781 4.470 -0.000 0.000 0.314 83 S C 1.284 175.917 174.600 0.055 0.000 1.099 83 S CA -0.883 57.351 58.200 0.057 0.000 1.070 83 S CB 1.041 64.267 63.200 0.043 0.000 0.998 83 S HN 0.026 nan 8.310 nan 0.000 0.474 84 R N 3.361 123.892 120.500 0.053 0.000 2.148 84 R HA 0.016 4.356 4.340 -0.000 0.000 0.223 84 R C 1.190 177.510 176.300 0.034 0.000 1.088 84 R CA 1.227 57.355 56.100 0.045 0.000 0.985 84 R CB -0.846 29.481 30.300 0.045 0.000 0.880 84 R HN 0.481 nan 8.270 nan 0.000 0.451 85 V N 1.843 121.776 119.914 0.032 0.000 2.358 85 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 85 V C 2.745 178.854 176.094 0.025 0.000 1.047 85 V CA 1.922 64.237 62.300 0.025 0.000 1.035 85 V CB -0.614 31.223 31.823 0.023 0.000 0.658 85 V HN 0.530 nan 8.190 nan 0.000 0.452 86 A N -0.086 122.751 122.820 0.029 0.000 1.898 86 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 86 A C 2.146 179.748 177.584 0.030 0.000 1.181 86 A CA 1.940 53.995 52.037 0.029 0.000 0.620 86 A CB -0.559 18.460 19.000 0.033 0.000 0.819 86 A HN 0.447 nan 8.150 nan 0.000 0.442 87 L N 0.153 121.397 121.223 0.034 0.000 2.141 87 L HA 0.016 4.356 4.340 -0.000 0.000 0.209 87 L C 2.294 179.177 176.870 0.022 0.000 1.094 87 L CA 2.113 56.971 54.840 0.031 0.000 0.763 87 L CB -0.949 41.131 42.059 0.034 0.000 0.908 87 L HN 0.286 nan 8.230 nan 0.000 0.437 88 G N -0.806 108.006 108.800 0.020 0.000 2.402 88 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 88 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 88 G C 1.803 176.710 174.900 0.013 0.000 1.162 88 G CA 0.693 45.801 45.100 0.014 0.000 0.777 88 G HN 0.421 nan 8.290 nan 0.000 0.539 89 R N 0.563 121.072 120.500 0.015 0.000 2.081 89 R HA 0.047 4.387 4.340 -0.000 0.000 0.235 89 R C 2.801 179.109 176.300 0.014 0.000 1.131 89 R CA 1.443 57.551 56.100 0.014 0.000 0.960 89 R CB -0.390 29.919 30.300 0.016 0.000 0.856 89 R HN 0.266 nan 8.270 nan 0.000 0.436 90 A N 0.224 123.055 122.820 0.018 0.000 1.972 90 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 90 A C 2.214 179.806 177.584 0.013 0.000 1.169 90 A CA 1.443 53.492 52.037 0.019 0.000 0.635 90 A CB -0.699 18.318 19.000 0.028 0.000 0.810 90 A HN 0.580 nan 8.150 nan 0.000 0.446 91 C N -0.937 118.368 119.300 0.009 0.000 2.539 91 C HA 0.379 4.839 4.460 -0.000 0.000 0.271 91 C C 1.867 176.857 174.990 -0.000 0.000 1.412 91 C CA 0.295 59.313 59.018 0.001 0.000 1.729 91 C CB -1.524 26.214 27.740 -0.003 0.000 1.739 91 C HN 1.098 nan 8.230 nan 0.000 0.570 92 G N 0.688 109.490 108.800 0.004 0.000 2.225 92 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.264 92 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.264 92 G C -0.227 174.675 174.900 0.002 0.000 1.060 92 G CA 0.381 45.483 45.100 0.003 0.000 0.833 92 G HN 0.430 nan 8.290 nan 0.000 0.498 93 V N -0.283 119.634 119.914 0.003 0.000 2.789 93 V HA 0.616 4.736 4.120 -0.000 0.000 0.311 93 V C 0.982 177.080 176.094 0.005 0.000 1.073 93 V CA 0.175 62.477 62.300 0.003 0.000 0.921 93 V CB 2.113 33.938 31.823 0.002 0.000 1.009 93 V HN 0.254 nan 8.190 nan 0.000 0.426 94 S N 4.105 119.808 115.700 0.005 0.000 2.763 94 S HA 0.323 4.793 4.470 -0.000 0.000 0.237 94 S C 0.270 174.874 174.600 0.007 0.000 0.966 94 S CA -0.067 58.137 58.200 0.006 0.000 1.017 94 S CB -0.460 62.743 63.200 0.005 0.000 0.780 94 S HN 0.588 nan 8.310 nan 0.000 0.476 95 R N 0.964 121.469 120.500 0.008 0.000 2.808 95 R HA 0.463 4.803 4.340 -0.000 0.000 0.272 95 R C -3.236 173.071 176.300 0.011 0.000 0.995 95 R CA -2.237 53.868 56.100 0.009 0.000 0.917 95 R CB 0.887 31.191 30.300 0.007 0.000 1.217 95 R HN -0.032 nan 8.270 nan 0.000 0.471 96 P HA 0.161 nan 4.420 nan 0.000 0.275 96 P C -1.029 176.281 177.300 0.016 0.000 1.227 96 P CA -0.386 62.724 63.100 0.017 0.000 0.781 96 P CB 0.865 32.578 31.700 0.020 0.000 0.906 97 V N 4.032 123.956 119.914 0.017 0.000 2.540 97 V HA 0.207 4.327 4.120 -0.000 0.000 0.302 97 V C 1.144 177.249 176.094 0.019 0.000 1.035 97 V CA -0.354 61.953 62.300 0.013 0.000 0.873 97 V CB 1.501 33.327 31.823 0.006 0.000 0.992 97 V HN 0.470 nan 8.190 nan 0.000 0.428 98 I N 1.509 122.089 120.570 0.017 0.000 3.941 98 I HA 0.768 4.938 4.170 -0.000 0.000 0.321 98 I C 0.660 176.777 176.117 -0.001 0.000 1.284 98 I CA 0.294 61.609 61.300 0.025 0.000 1.226 98 I CB 0.235 38.258 38.000 0.038 0.000 1.045 98 I HN 0.497 nan 8.210 nan 0.000 0.420 99 A N 0.747 123.555 122.820 -0.020 0.000 2.566 99 A HA 0.938 5.258 4.320 -0.000 0.000 0.297 99 A C -1.050 176.503 177.584 -0.051 0.000 1.059 99 A CA 0.025 52.028 52.037 -0.056 0.000 0.691 99 A CB 1.045 20.002 19.000 -0.073 0.000 1.282 99 A HN 0.574 nan 8.150 nan 0.000 0.401 100 A N 0.426 123.205 122.820 -0.067 0.000 2.549 100 A HA 0.904 5.224 4.320 -0.000 0.000 0.297 100 A C -0.573 176.944 177.584 -0.111 0.000 1.061 100 A CA -0.027 51.967 52.037 -0.073 0.000 0.690 100 A CB 1.630 20.597 19.000 -0.055 0.000 1.287 100 A HN 1.943 nan 8.150 nan 0.000 0.402 101 S N 1.667 117.287 115.700 -0.134 0.000 2.647 101 S HA 0.566 5.036 4.470 -0.000 0.000 0.300 101 S C -0.746 173.706 174.600 -0.247 0.000 1.129 101 S CA -0.565 57.523 58.200 -0.186 0.000 1.029 101 S CB 0.218 63.343 63.200 -0.126 0.000 1.007 101 S HN 0.530 nan 8.310 nan 0.000 0.484 102 I N 5.564 125.868 120.570 -0.443 0.000 2.396 102 I HA 0.206 4.376 4.170 -0.000 0.000 0.289 102 I C 1.306 177.254 176.117 -0.282 0.000 1.056 102 I CA -0.049 60.985 61.300 -0.443 0.000 1.365 102 I CB 0.545 38.041 38.000 -0.841 0.000 1.407 102 I HN 0.728 nan 8.210 nan 0.000 0.509 103 T N 2.299 116.758 114.554 -0.159 0.000 2.874 103 T HA 0.322 4.672 4.350 -0.000 0.000 0.281 103 T C 0.470 175.141 174.700 -0.049 0.000 0.994 103 T CA -0.633 61.413 62.100 -0.090 0.000 1.015 103 T CB 0.880 69.710 68.868 -0.064 0.000 1.028 103 T HN 0.523 nan 8.240 nan 0.000 0.523 104 T N 2.957 117.500 114.554 -0.018 0.000 2.916 104 T HA 0.249 4.599 4.350 -0.000 0.000 0.303 104 T C 0.196 174.900 174.700 0.006 0.000 1.025 104 T CA -0.080 62.028 62.100 0.014 0.000 1.142 104 T CB -0.414 68.468 68.868 0.024 0.000 0.947 104 T HN 0.803 nan 8.240 nan 0.000 0.544 105 N N 1.963 120.672 118.700 0.014 0.000 3.321 105 N HA 0.051 4.791 4.740 -0.000 0.000 0.217 105 N C -0.738 174.765 175.510 -0.012 0.000 1.405 105 N CA -0.328 52.721 53.050 -0.003 0.000 0.799 105 N CB 0.771 39.249 38.487 -0.014 0.000 1.619 105 N HN 0.317 nan 8.380 nan 0.000 0.648 106 D N 1.757 122.155 120.400 -0.005 0.000 2.378 106 D HA 0.026 4.666 4.640 -0.000 0.000 0.222 106 D C 1.409 177.680 176.300 -0.049 0.000 0.980 106 D CA 0.702 54.688 54.000 -0.023 0.000 0.907 106 D CB 0.324 41.130 40.800 0.009 0.000 0.899 106 D HN 0.574 nan 8.370 nan 0.000 0.527 107 A N -0.270 122.527 122.820 -0.038 0.000 2.430 107 A HA 0.161 4.481 4.320 -0.000 0.000 0.243 107 A C 1.016 178.574 177.584 -0.043 0.000 1.254 107 A CA -0.255 51.759 52.037 -0.039 0.000 0.914 107 A CB 0.174 19.160 19.000 -0.024 0.000 0.998 107 A HN 0.070 nan 8.150 nan 0.000 0.515 108 S N 0.157 115.827 115.700 -0.050 0.000 2.552 108 S HA 0.308 4.778 4.470 -0.000 0.000 0.289 108 S C 1.438 176.008 174.600 -0.050 0.000 1.304 108 S CA 0.206 58.380 58.200 -0.044 0.000 1.063 108 S CB 0.825 64.000 63.200 -0.041 0.000 0.848 108 S HN 0.881 nan 8.310 nan 0.000 0.499 109 A N 4.433 127.233 122.820 -0.034 0.000 2.121 109 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 109 A C 1.546 179.112 177.584 -0.031 0.000 1.154 109 A CA 1.292 53.311 52.037 -0.030 0.000 0.679 109 A CB -0.696 18.292 19.000 -0.019 0.000 0.795 109 A HN 1.079 nan 8.150 nan 0.000 0.458 110 I N -4.558 115.995 120.570 -0.028 0.000 3.856 110 I HA 0.310 4.480 4.170 -0.000 0.000 0.330 110 I C 1.268 177.367 176.117 -0.029 0.000 1.546 110 I CA -0.070 61.221 61.300 -0.016 0.000 1.132 110 I CB 0.107 38.112 38.000 0.010 0.000 1.157 110 I HN 0.100 nan 8.210 nan 0.000 0.440 111 K N 2.065 122.411 120.400 -0.090 0.000 2.032 111 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 111 K C 2.086 178.535 176.600 -0.251 0.000 1.048 111 K CA 2.700 58.865 56.287 -0.204 0.000 0.927 111 K CB -0.231 32.083 32.500 -0.310 0.000 0.712 111 K HN 0.636 nan 8.250 nan 0.000 0.441 112 T N -1.171 113.283 114.554 -0.167 0.000 2.746 112 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 112 T C 1.926 176.645 174.700 0.031 0.000 1.039 112 T CA 1.324 63.378 62.100 -0.078 0.000 1.142 112 T CB -0.310 68.532 68.868 -0.043 0.000 0.866 112 T HN 0.378 nan 8.240 nan 0.000 0.444 113 Q N 0.437 120.256 119.800 0.031 0.000 2.119 113 Q HA 0.092 4.432 4.340 -0.000 0.000 0.201 113 Q C 2.440 178.512 176.000 0.119 0.000 0.972 113 Q CA 1.289 57.130 55.803 0.063 0.000 0.847 113 Q CB -0.365 28.405 28.738 0.053 0.000 0.903 113 Q HN 0.591 nan 8.270 nan 0.000 0.433 114 I N -0.495 120.178 120.570 0.172 0.000 2.252 114 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 114 I C 1.838 178.166 176.117 0.351 0.000 1.102 114 I CA 1.272 62.772 61.300 0.334 0.000 1.385 114 I CB -0.260 37.943 38.000 0.337 0.000 1.064 114 I HN 0.247 nan 8.210 nan 0.000 0.414 115 Y N 0.561 120.900 120.300 0.065 0.000 2.224 115 Y HA -0.260 4.290 4.550 -0.000 0.000 0.289 115 Y C 2.700 178.586 175.900 -0.023 0.000 1.146 115 Y CA 0.458 58.573 58.100 0.025 0.000 1.182 115 Y CB -0.169 38.304 38.460 0.022 0.000 0.983 115 Y HN 0.180 nan 8.280 nan 0.000 0.524 116 A N -0.417 122.486 122.820 0.138 0.000 1.902 116 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 116 A C 2.301 179.853 177.584 -0.053 0.000 1.181 116 A CA 1.715 53.773 52.037 0.035 0.000 0.623 116 A CB -1.105 17.914 19.000 0.032 0.000 0.818 116 A HN 0.239 nan 8.150 nan 0.000 0.443 117 V N 0.100 119.951 119.914 -0.106 0.000 2.343 117 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 117 V C 2.467 178.323 176.094 -0.398 0.000 1.051 117 V CA 2.344 64.465 62.300 -0.298 0.000 1.036 117 V CB -0.665 30.859 31.823 -0.499 0.000 0.654 117 V HN 0.539 nan 8.190 nan 0.000 0.451 118 K N -0.325 119.874 120.400 -0.336 0.000 2.032 118 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 118 K C 2.129 178.621 176.600 -0.180 0.000 1.048 118 K CA 1.922 58.057 56.287 -0.253 0.000 0.927 118 K CB -0.402 32.025 32.500 -0.121 0.000 0.712 118 K HN 0.480 nan 8.250 nan 0.000 0.441 119 D N 0.693 121.012 120.400 -0.135 0.000 2.123 119 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 119 D C 1.718 177.960 176.300 -0.097 0.000 0.992 119 D CA 1.126 55.066 54.000 -0.100 0.000 0.833 119 D CB 0.306 41.067 40.800 -0.065 0.000 0.954 119 D HN 0.034 nan 8.370 nan 0.000 0.455 120 K N 0.587 120.921 120.400 -0.111 0.000 2.026 120 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 120 K C 2.440 178.974 176.600 -0.109 0.000 1.048 120 K CA 0.429 56.657 56.287 -0.098 0.000 0.929 120 K CB -0.508 31.931 32.500 -0.102 0.000 0.713 120 K HN 0.352 nan 8.250 nan 0.000 0.439 121 I N 1.237 121.711 120.570 -0.160 0.000 2.179 121 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 121 I C 2.172 178.209 176.117 -0.134 0.000 1.088 121 I CA 1.366 62.569 61.300 -0.162 0.000 1.357 121 I CB -0.331 37.535 38.000 -0.223 0.000 1.051 121 I HN 0.243 nan 8.210 nan 0.000 0.409 122 E N 0.307 120.436 120.200 -0.118 0.000 2.085 122 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 122 E C 2.116 178.676 176.600 -0.067 0.000 0.994 122 E CA 1.922 58.270 56.400 -0.087 0.000 0.801 122 E CB -0.200 29.453 29.700 -0.079 0.000 0.743 122 E HN 0.468 nan 8.360 nan 0.000 0.453 123 T N 1.418 115.934 114.554 -0.064 0.000 2.788 123 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 123 T C 1.901 176.575 174.700 -0.044 0.000 1.044 123 T CA 0.707 62.780 62.100 -0.046 0.000 1.139 123 T CB -0.136 68.708 68.868 -0.040 0.000 0.867 123 T HN 0.096 nan 8.240 nan 0.000 0.454 124 L N 0.360 121.553 121.223 -0.049 0.000 2.046 124 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 124 L C 2.425 179.250 176.870 -0.075 0.000 1.077 124 L CA 1.168 55.988 54.840 -0.032 0.000 0.747 124 L CB -0.482 41.569 42.059 -0.013 0.000 0.896 124 L HN 0.289 nan 8.230 nan 0.000 0.432 125 L N -0.720 120.449 121.223 -0.090 0.000 2.083 125 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 125 L C 2.465 179.317 176.870 -0.030 0.000 1.083 125 L CA 0.738 55.532 54.840 -0.077 0.000 0.752 125 L CB -0.424 41.597 42.059 -0.062 0.000 0.899 125 L HN 0.245 nan 8.230 nan 0.000 0.433 126 I N 0.116 120.670 120.570 -0.028 0.000 2.361 126 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 126 I C 1.495 177.577 176.117 -0.060 0.000 1.133 126 I CA 1.215 62.506 61.300 -0.014 0.000 1.413 126 I CB -0.697 37.293 38.000 -0.016 0.000 1.073 126 I HN 0.207 nan 8.210 nan 0.000 0.424 127 L N 1.778 122.949 121.223 -0.086 0.000 2.437 127 L HA 0.119 4.459 4.340 -0.000 0.000 0.243 127 L C 0.605 177.372 176.870 -0.172 0.000 1.346 127 L CA 0.213 55.002 54.840 -0.084 0.000 1.233 127 L CB -0.766 41.278 42.059 -0.025 0.000 1.436 127 L HN 0.303 nan 8.230 nan 0.000 0.416 128 E N 1.322 121.393 120.200 -0.214 0.000 8.281 128 E HA -0.244 4.106 4.350 -0.000 0.000 0.174 128 E C -0.397 175.871 176.600 -0.554 0.000 1.453 128 E CA 0.771 57.010 56.400 -0.269 0.000 2.520 128 E CB -0.170 29.512 29.700 -0.030 0.000 1.431 128 E HN 0.851 nan 8.360 nan 0.000 0.461 129 H N -0.552 118.406 119.070 -0.186 0.000 2.953 129 H HA -0.181 4.375 4.556 0.000 0.000 0.270 129 H C -1.143 174.344 175.328 0.265 0.000 0.737 129 H CA 1.661 57.650 56.048 -0.099 0.000 0.847 129 H CB -1.884 27.708 29.762 -0.284 0.000 1.462 129 H HN 0.554 nan 8.280 nan 0.000 0.284 130 H N 2.071 121.353 119.070 0.353 0.000 2.747 130 H HA 0.239 4.795 4.556 0.000 0.000 0.371 130 H C 0.861 176.471 175.328 0.469 0.000 1.161 130 H CA -0.947 55.363 56.048 0.436 0.000 1.167 130 H CB 1.434 31.365 29.762 0.283 0.000 1.732 130 H HN 0.687 nan 8.280 nan 0.000 0.544 131 H N 0.596 119.978 119.070 0.521 0.000 2.535 131 H HA -0.034 4.522 4.556 0.000 0.000 0.273 131 H C 0.260 175.706 175.328 0.197 0.000 0.983 131 H CA 0.470 56.698 56.048 0.299 0.000 1.238 131 H CB 0.566 30.350 29.762 0.036 0.000 1.412 131 H HN 0.555 nan 8.280 nan 0.000 0.562 132 H N 0.000 119.236 119.070 0.276 0.000 2.539 132 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 132 H CA 0.000 56.153 56.048 0.175 0.000 1.023 132 H CB 0.000 29.842 29.762 0.133 0.000 1.292 132 H HN 0.000 nan 8.280 nan 0.000 0.496