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 1w7f_1_B DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXTY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNTAQNLILK QIGGPESLKK ELRKIGDEVT NPERFEPELN EVNPGETQDT DATA SEQUENCE STARALATSL QAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPEGWE DATA SEQUENCE VADKTGAGXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVVKAL N 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.243 176.300 -0.095 0.000 2.045 31 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 31 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 32 D N -0.554 119.715 120.400 -0.219 0.000 2.123 32 D HA 0.037 4.678 4.640 0.000 0.000 0.200 32 D C 1.759 177.898 176.300 -0.268 0.000 0.976 32 D CA 1.124 54.958 54.000 -0.277 0.000 0.831 32 D CB -0.316 40.237 40.800 -0.413 0.000 0.974 32 D HN 0.219 nan 8.370 nan 0.000 0.469 33 F N 1.512 121.275 119.950 -0.312 0.000 2.146 33 F HA -0.003 4.524 4.527 0.000 0.000 0.298 33 F C 2.485 178.031 175.800 -0.422 0.000 1.096 33 F CA 0.573 58.247 58.000 -0.544 0.000 1.275 33 F CB -1.024 37.232 39.000 -1.240 0.000 1.008 33 F HN -0.084 nan 8.300 nan 0.000 0.480 34 A N 0.135 122.892 122.820 -0.106 0.000 1.902 34 A HA -0.210 4.110 4.320 0.000 0.000 0.217 34 A C 2.284 179.916 177.584 0.081 0.000 1.181 34 A CA 1.689 53.781 52.037 0.092 0.000 0.623 34 A CB -0.652 18.440 19.000 0.154 0.000 0.818 34 A HN 0.326 nan 8.150 nan 0.000 0.443 35 K N -0.393 120.029 120.400 0.036 0.000 2.063 35 K HA -0.076 4.244 4.320 0.000 0.000 0.208 35 K C 1.874 178.531 176.600 0.094 0.000 1.048 35 K CA 1.452 57.766 56.287 0.044 0.000 0.928 35 K CB -0.430 32.075 32.500 0.009 0.000 0.713 35 K HN 0.466 nan 8.250 nan 0.000 0.442 36 L N 1.111 122.406 121.223 0.120 0.000 2.083 36 L HA -0.211 4.129 4.340 0.000 0.000 0.209 36 L C 2.305 179.360 176.870 0.308 0.000 1.083 36 L CA 1.357 56.349 54.840 0.253 0.000 0.752 36 L CB -0.378 41.787 42.059 0.177 0.000 0.899 36 L HN 0.267 nan 8.230 nan 0.000 0.433 37 E N -0.105 120.216 120.200 0.201 0.000 2.077 37 E HA -0.222 4.128 4.350 0.000 0.000 0.193 37 E C 2.059 178.772 176.600 0.188 0.000 0.989 37 E CA 1.224 57.749 56.400 0.209 0.000 0.800 37 E CB -0.000 29.830 29.700 0.217 0.000 0.746 37 E HN 0.564 nan 8.360 nan 0.000 0.452 38 E N 0.906 121.191 120.200 0.142 0.000 2.028 38 E HA -0.187 4.164 4.350 0.000 0.000 0.191 38 E C 2.238 178.875 176.600 0.061 0.000 0.988 38 E CA 0.824 57.280 56.400 0.093 0.000 0.799 38 E CB -0.062 29.678 29.700 0.065 0.000 0.755 38 E HN 0.243 nan 8.360 nan 0.000 0.447 39 Q N -0.132 119.692 119.800 0.039 0.000 2.077 39 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 39 Q C 1.670 177.535 176.000 -0.224 0.000 0.989 39 Q CA 1.430 57.161 55.803 -0.119 0.000 0.853 39 Q CB -0.143 28.481 28.738 -0.190 0.000 0.907 39 Q HN 0.281 nan 8.270 nan 0.000 0.418 40 F N 0.150 120.125 119.950 0.041 0.000 2.765 40 F HA 0.067 4.594 4.527 0.000 0.000 0.302 40 F C 0.113 175.947 175.800 0.058 0.000 1.111 40 F CA 0.148 58.177 58.000 0.049 0.000 1.359 40 F CB 0.268 39.302 39.000 0.056 0.000 1.097 40 F HN 0.015 nan 8.300 nan 0.000 0.577 41 D N 0.853 121.360 120.400 0.179 0.000 2.737 41 D HA -0.136 4.504 4.640 0.000 0.000 0.238 41 D C -0.330 176.071 176.300 0.169 0.000 1.157 41 D CA 0.751 54.834 54.000 0.138 0.000 0.694 41 D CB -0.689 40.167 40.800 0.094 0.000 1.021 41 D HN 0.377 nan 8.370 nan 0.000 0.420 42 A N 0.752 123.689 122.820 0.195 0.000 2.588 42 A HA 0.739 5.059 4.320 0.000 0.000 0.290 42 A C -0.890 176.813 177.584 0.197 0.000 1.136 42 A CA -0.764 51.387 52.037 0.191 0.000 0.681 42 A CB 1.409 20.525 19.000 0.193 0.000 1.282 42 A HN 0.201 nan 8.150 nan 0.000 0.421 43 K N 0.472 121.005 120.400 0.223 0.000 2.221 43 K HA 0.738 5.059 4.320 0.000 0.000 0.258 43 K C -1.618 175.177 176.600 0.326 0.000 0.944 43 K CA -0.366 56.086 56.287 0.275 0.000 0.823 43 K CB 1.094 33.741 32.500 0.246 0.000 1.113 43 K HN 0.598 nan 8.250 nan 0.000 0.431 44 L N 2.529 123.935 121.223 0.305 0.000 2.334 44 L HA 0.575 4.915 4.340 0.000 0.000 0.276 44 L C 0.101 177.067 176.870 0.159 0.000 1.014 44 L CA -0.823 54.103 54.840 0.144 0.000 0.815 44 L CB 2.074 44.177 42.059 0.073 0.000 1.268 44 L HN 0.835 nan 8.230 nan 0.000 0.428 45 G N 4.347 113.008 108.800 -0.231 0.000 2.574 45 G HA2 0.716 4.676 3.960 0.000 0.000 0.306 45 G HA3 0.716 4.676 3.960 0.000 0.000 0.306 45 G C -1.042 173.732 174.900 -0.211 0.000 1.334 45 G CA -0.222 44.761 45.100 -0.196 0.000 0.954 45 G HN 0.408 nan 8.290 nan 0.000 0.500 46 I N 1.508 122.012 120.570 -0.111 0.000 2.582 46 I HA 0.573 4.744 4.170 0.000 0.000 0.292 46 I C -1.486 174.643 176.117 0.019 0.000 1.066 46 I CA -0.905 60.309 61.300 -0.144 0.000 1.053 46 I CB 2.713 40.462 38.000 -0.419 0.000 1.241 46 I HN 0.437 nan 8.210 nan 0.000 0.421 47 F N 5.584 125.474 119.950 -0.099 0.000 2.689 47 F HA 0.756 5.283 4.527 0.000 0.000 0.332 47 F C -1.146 174.631 175.800 -0.039 0.000 1.209 47 F CA -0.292 57.678 58.000 -0.050 0.000 1.028 47 F CB 1.257 40.234 39.000 -0.038 0.000 1.291 47 F HN 0.459 nan 8.300 nan 0.000 0.500 48 A N 5.731 128.147 122.820 -0.673 0.000 2.371 48 A HA 0.850 5.170 4.320 0.000 0.000 0.311 48 A C -2.360 174.859 177.584 -0.609 0.000 1.068 48 A CA -0.678 51.107 52.037 -0.421 0.000 0.744 48 A CB 1.717 20.599 19.000 -0.197 0.000 1.239 48 A HN 0.911 nan 8.150 nan 0.000 0.435 49 L N 1.752 122.786 121.223 -0.316 0.000 2.406 49 L HA 0.542 4.882 4.340 0.000 0.000 0.272 49 L C -1.207 175.612 176.870 -0.085 0.000 0.980 49 L CA -0.251 54.471 54.840 -0.196 0.000 0.831 49 L CB 1.968 44.027 42.059 0.001 0.000 1.253 49 L HN 0.662 nan 8.230 nan 0.000 0.406 50 D N 2.663 123.023 120.400 -0.068 0.000 2.365 50 D HA 0.109 4.749 4.640 0.000 0.000 0.237 50 D C 1.098 177.382 176.300 -0.026 0.000 1.190 50 D CA 0.350 54.325 54.000 -0.041 0.000 0.867 50 D CB 1.554 42.339 40.800 -0.026 0.000 1.050 50 D HN 0.770 nan 8.370 nan 0.000 0.491 51 T N 0.280 114.818 114.554 -0.026 0.000 3.025 51 T HA -0.018 4.332 4.350 0.000 0.000 0.270 51 T C 1.612 176.311 174.700 -0.002 0.000 1.126 51 T CA 0.763 62.859 62.100 -0.007 0.000 1.105 51 T CB 0.062 68.925 68.868 -0.008 0.000 0.884 51 T HN 0.331 nan 8.240 nan 0.000 0.522 52 G N 1.122 109.917 108.800 -0.008 0.000 2.662 52 G HA2 0.114 4.074 3.960 0.000 0.000 0.212 52 G HA3 0.114 4.074 3.960 0.000 0.000 0.212 52 G C 1.515 176.414 174.900 -0.002 0.000 1.141 52 G CA 0.814 45.912 45.100 -0.003 0.000 0.797 52 G HN 0.662 nan 8.290 nan 0.000 0.531 53 T N -3.924 110.628 114.554 -0.003 0.000 2.975 53 T HA 0.146 4.496 4.350 0.000 0.000 0.261 53 T C 1.062 175.764 174.700 0.002 0.000 0.984 53 T CA 0.366 62.466 62.100 -0.001 0.000 0.911 53 T CB 0.140 69.007 68.868 -0.002 0.000 1.127 53 T HN 0.070 nan 8.240 nan 0.000 0.514 54 N N 1.288 119.989 118.700 0.002 0.000 2.782 54 N HA -0.130 4.610 4.740 0.000 0.000 0.251 54 N C -0.473 175.037 175.510 0.001 0.000 1.101 54 N CA 0.471 53.526 53.050 0.010 0.000 0.764 54 N CB -0.980 37.518 38.487 0.019 0.000 1.122 54 N HN 0.632 nan 8.380 nan 0.000 0.561 55 R N 0.403 120.895 120.500 -0.014 0.000 2.410 55 R HA 0.439 4.779 4.340 0.000 0.000 0.288 55 R C 0.741 177.002 176.300 -0.065 0.000 1.051 55 R CA 0.153 56.239 56.100 -0.023 0.000 1.021 55 R CB 1.010 31.301 30.300 -0.015 0.000 1.032 55 R HN 0.251 nan 8.270 nan 0.000 0.481 56 T N -1.667 112.835 114.554 -0.088 0.000 2.887 56 T HA 0.692 5.042 4.350 0.000 0.000 0.292 56 T C -0.329 174.279 174.700 -0.153 0.000 1.087 56 T CA -0.746 61.229 62.100 -0.208 0.000 1.009 56 T CB 1.694 70.391 68.868 -0.285 0.000 1.203 56 T HN 0.215 nan 8.240 nan 0.000 0.518 60 Y N 1.478 121.717 120.300 -0.101 0.000 2.275 60 Y HA 0.504 5.054 4.550 0.000 0.000 0.319 60 Y C 0.270 176.135 175.900 -0.058 0.000 1.204 60 Y CA -0.695 57.335 58.100 -0.117 0.000 1.136 60 Y CB 1.280 39.484 38.460 -0.427 0.000 1.228 60 Y HN 1.053 nan 8.280 nan 0.000 0.413 61 R N 4.279 124.575 120.500 -0.341 0.000 3.322 61 R HA -0.182 4.158 4.340 0.000 0.000 0.253 61 R C -2.113 174.194 176.300 0.011 0.000 0.987 61 R CA 0.716 56.717 56.100 -0.166 0.000 0.666 61 R CB -0.827 29.393 30.300 -0.133 0.000 1.072 61 R HN 0.525 nan 8.270 nan 0.000 0.447 62 P HA -0.157 nan 4.420 nan 0.000 0.222 62 P C 0.146 177.479 177.300 0.056 0.000 1.147 62 P CA 1.252 64.412 63.100 0.100 0.000 0.790 62 P CB 0.243 32.056 31.700 0.188 0.000 0.780 63 D N -0.402 120.016 120.400 0.030 0.000 2.462 63 D HA 0.123 4.763 4.640 0.000 0.000 0.221 63 D C 0.240 176.546 176.300 0.011 0.000 1.173 63 D CA 0.038 54.043 54.000 0.008 0.000 0.831 63 D CB 0.664 41.454 40.800 -0.017 0.000 1.001 63 D HN 0.348 nan 8.370 nan 0.000 0.499 64 E N 1.217 121.447 120.200 0.051 0.000 2.249 64 E HA 0.303 4.653 4.350 0.000 0.000 0.280 64 E C 0.232 176.836 176.600 0.008 0.000 1.016 64 E CA -0.463 55.924 56.400 -0.022 0.000 0.830 64 E CB 1.973 31.633 29.700 -0.067 0.000 1.081 64 E HN -0.085 nan 8.360 nan 0.000 0.395 65 R N 1.841 122.258 120.500 -0.138 0.000 2.539 65 R HA 0.401 4.741 4.340 0.000 0.000 0.275 65 R C -0.659 175.444 176.300 -0.328 0.000 1.077 65 R CA 0.136 56.177 56.100 -0.098 0.000 1.097 65 R CB 0.498 30.728 30.300 -0.117 0.000 1.018 65 R HN 0.331 nan 8.270 nan 0.000 0.483 66 F N -0.332 119.579 119.950 -0.064 0.000 2.601 66 F HA 0.371 4.898 4.527 0.000 0.000 0.309 66 F C -0.048 175.685 175.800 -0.111 0.000 1.089 66 F CA -1.076 56.881 58.000 -0.072 0.000 0.940 66 F CB 1.550 40.529 39.000 -0.035 0.000 1.273 66 F HN 0.522 nan 8.300 nan 0.000 0.450 67 A N 1.826 124.659 122.820 0.022 0.000 2.524 67 A HA 0.290 4.610 4.320 0.000 0.000 0.250 67 A C 0.641 178.192 177.584 -0.055 0.000 1.078 67 A CA -0.147 51.792 52.037 -0.164 0.000 0.761 67 A CB -0.462 18.461 19.000 -0.127 0.000 1.012 67 A HN 0.740 nan 8.150 nan 0.000 0.500 68 F N 2.147 122.120 119.950 0.038 0.000 2.407 68 F HA 0.379 4.906 4.527 0.000 0.000 0.299 68 F C 1.252 177.047 175.800 -0.009 0.000 1.097 68 F CA -0.094 57.915 58.000 0.015 0.000 1.422 68 F CB -1.628 37.374 39.000 0.003 0.000 1.067 68 F HN 1.124 nan 8.300 nan 0.000 0.539 69 A N 0.660 123.674 122.820 0.323 0.000 5.813 69 A HA -0.330 3.990 4.320 0.000 0.000 0.291 69 A C 1.754 179.485 177.584 0.244 0.000 1.970 69 A CA 1.750 53.918 52.037 0.217 0.000 0.717 69 A CB -2.125 16.922 19.000 0.078 0.000 1.222 69 A HN 0.454 nan 8.150 nan 0.000 0.377 70 S N 0.294 116.049 115.700 0.092 0.000 2.537 70 S HA -0.037 4.433 4.470 0.000 0.000 0.240 70 S C 1.878 176.477 174.600 -0.000 0.000 0.981 70 S CA 1.983 60.204 58.200 0.035 0.000 0.948 70 S CB -0.827 62.369 63.200 -0.006 0.000 0.759 70 S HN 1.619 nan 8.310 nan 0.000 0.531 71 T N -0.074 114.488 114.554 0.014 0.000 2.977 71 T HA -0.009 4.341 4.350 0.000 0.000 0.271 71 T C 1.560 176.192 174.700 -0.114 0.000 1.105 71 T CA 0.523 62.605 62.100 -0.031 0.000 1.116 71 T CB -0.436 68.430 68.868 -0.004 0.000 0.878 71 T HN 0.302 nan 8.240 nan 0.000 0.509 72 I N 1.259 121.709 120.570 -0.199 0.000 2.614 72 I HA 0.016 4.186 4.170 0.000 0.000 0.258 72 I C 2.172 178.145 176.117 -0.240 0.000 1.189 72 I CA 0.905 61.954 61.300 -0.418 0.000 1.462 72 I CB -0.307 37.273 38.000 -0.700 0.000 1.092 72 I HN 0.164 nan 8.210 nan 0.000 0.442 73 K N 0.311 120.627 120.400 -0.140 0.000 2.147 73 K HA -0.125 4.195 4.320 0.000 0.000 0.205 73 K C 2.147 178.675 176.600 -0.120 0.000 1.049 73 K CA 1.329 57.548 56.287 -0.112 0.000 0.936 73 K CB -0.344 32.115 32.500 -0.069 0.000 0.722 73 K HN 0.436 nan 8.250 nan 0.000 0.446 74 A N 1.401 124.160 122.820 -0.102 0.000 1.898 74 A HA -0.100 4.220 4.320 0.000 0.000 0.216 74 A C 2.072 179.571 177.584 -0.142 0.000 1.181 74 A CA 1.126 53.117 52.037 -0.077 0.000 0.620 74 A CB -0.546 18.436 19.000 -0.030 0.000 0.819 74 A HN 0.145 nan 8.150 nan 0.000 0.442 75 L N -0.637 120.488 121.223 -0.165 0.000 2.201 75 L HA -0.122 4.218 4.340 0.000 0.000 0.212 75 L C 2.633 179.309 176.870 -0.322 0.000 1.105 75 L CA 1.557 56.264 54.840 -0.222 0.000 0.775 75 L CB -0.989 40.996 42.059 -0.123 0.000 0.913 75 L HN 0.343 nan 8.230 nan 0.000 0.440 76 T N -0.371 114.037 114.554 -0.242 0.000 2.737 76 T HA -0.125 4.225 4.350 0.000 0.000 0.265 76 T C 2.027 176.597 174.700 -0.216 0.000 1.038 76 T CA 1.119 63.094 62.100 -0.208 0.000 1.144 76 T CB -0.131 68.640 68.868 -0.162 0.000 0.866 76 T HN 0.056 nan 8.240 nan 0.000 0.434 77 V N 1.401 121.194 119.914 -0.202 0.000 2.515 77 V HA -0.048 4.072 4.120 0.000 0.000 0.250 77 V C 2.799 178.766 176.094 -0.212 0.000 1.058 77 V CA 1.726 63.934 62.300 -0.154 0.000 1.064 77 V CB -1.244 30.519 31.823 -0.100 0.000 0.675 77 V HN 0.596 nan 8.190 nan 0.000 0.461 78 G N -0.092 108.436 108.800 -0.454 0.000 2.418 78 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 78 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 78 G C 1.628 176.057 174.900 -0.784 0.000 1.158 78 G CA 1.285 45.858 45.100 -0.880 0.000 0.771 78 G HN 0.408 nan 8.290 nan 0.000 0.545 79 V N 0.600 120.138 119.914 -0.628 0.000 2.548 79 V HA -0.067 4.053 4.120 0.000 0.000 0.249 79 V C 2.614 178.646 176.094 -0.104 0.000 1.055 79 V CA 1.371 63.531 62.300 -0.234 0.000 1.065 79 V CB -0.250 31.493 31.823 -0.132 0.000 0.681 79 V HN 0.349 nan 8.190 nan 0.000 0.462 80 L N 0.078 121.233 121.223 -0.113 0.000 2.017 80 L HA -0.123 4.218 4.340 0.000 0.000 0.208 80 L C 2.164 179.032 176.870 -0.003 0.000 1.073 80 L CA 1.967 56.781 54.840 -0.043 0.000 0.745 80 L CB -0.583 41.450 42.059 -0.042 0.000 0.894 80 L HN 0.211 nan 8.230 nan 0.000 0.432 81 L N -0.849 120.376 121.223 0.003 0.000 2.265 81 L HA -0.195 4.145 4.340 0.000 0.000 0.215 81 L C 2.604 179.503 176.870 0.048 0.000 1.117 81 L CA 1.182 56.050 54.840 0.048 0.000 0.782 81 L CB -0.567 41.533 42.059 0.069 0.000 0.914 81 L HN 0.498 nan 8.230 nan 0.000 0.441 82 Q N -0.148 119.677 119.800 0.042 0.000 2.172 82 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 82 Q C 0.723 176.760 176.000 0.062 0.000 0.964 82 Q CA 0.890 56.744 55.803 0.086 0.000 0.855 82 Q CB 0.349 29.172 28.738 0.142 0.000 0.918 82 Q HN 0.567 nan 8.270 nan 0.000 0.444 87 S N 0.666 116.387 115.700 0.034 0.000 2.669 87 S HA 0.343 4.813 4.470 0.000 0.000 0.270 87 S C 1.503 176.126 174.600 0.038 0.000 1.225 87 S CA -0.763 57.457 58.200 0.033 0.000 0.991 87 S CB 0.470 63.685 63.200 0.025 0.000 0.987 87 S HN 0.486 nan 8.310 nan 0.000 0.552 88 I N 0.552 121.141 120.570 0.033 0.000 2.423 88 I HA -0.101 4.069 4.170 0.000 0.000 0.254 88 I C 2.512 178.652 176.117 0.038 0.000 1.151 88 I CA 1.553 62.875 61.300 0.037 0.000 1.421 88 I CB -1.648 36.363 38.000 0.018 0.000 1.079 88 I HN 0.820 nan 8.210 nan 0.000 0.431 89 E N 1.575 121.793 120.200 0.029 0.000 2.072 89 E HA -0.187 4.163 4.350 0.000 0.000 0.190 89 E C 1.578 178.196 176.600 0.031 0.000 0.982 89 E CA 1.267 57.683 56.400 0.026 0.000 0.803 89 E CB -0.085 29.627 29.700 0.020 0.000 0.755 89 E HN 0.328 nan 8.360 nan 0.000 0.453 90 D N 0.048 120.467 120.400 0.032 0.000 2.309 90 D HA -0.133 4.508 4.640 0.000 0.000 0.212 90 D C 1.721 178.045 176.300 0.039 0.000 0.968 90 D CA 0.561 54.580 54.000 0.032 0.000 0.882 90 D CB -0.111 40.708 40.800 0.031 0.000 0.918 90 D HN 0.294 nan 8.370 nan 0.000 0.503 91 L N 0.523 121.777 121.223 0.052 0.000 2.275 91 L HA -0.073 4.267 4.340 0.000 0.000 0.215 91 L C 1.603 178.507 176.870 0.056 0.000 1.119 91 L CA 0.596 55.477 54.840 0.068 0.000 0.790 91 L CB -0.225 41.899 42.059 0.108 0.000 0.919 91 L HN -0.015 nan 8.230 nan 0.000 0.443 92 N N 0.077 118.804 118.700 0.045 0.000 2.467 92 N HA -0.100 4.640 4.740 0.000 0.000 0.184 92 N C 0.753 176.278 175.510 0.025 0.000 1.106 92 N CA 0.222 53.292 53.050 0.034 0.000 0.892 92 N CB 0.001 38.505 38.487 0.029 0.000 0.969 92 N HN 0.428 nan 8.380 nan 0.000 0.454 93 Q N 1.964 121.779 119.800 0.026 0.000 2.242 93 Q HA -0.034 4.306 4.340 0.000 0.000 0.284 93 Q C 0.038 176.051 176.000 0.021 0.000 1.130 93 Q CA -0.100 55.716 55.803 0.022 0.000 0.940 93 Q CB 0.381 29.133 28.738 0.024 0.000 1.146 93 Q HN 0.129 nan 8.270 nan 0.000 0.388 94 R N 4.415 124.923 120.500 0.015 0.000 2.537 94 R HA 0.160 4.500 4.340 0.000 0.000 0.280 94 R C -0.639 175.676 176.300 0.025 0.000 1.058 94 R CA -0.127 55.980 56.100 0.012 0.000 1.057 94 R CB 0.491 30.791 30.300 -0.000 0.000 0.973 94 R HN 0.561 nan 8.270 nan 0.000 0.438 95 I N 3.990 124.588 120.570 0.046 0.000 2.509 95 I HA 0.213 4.383 4.170 0.000 0.000 0.293 95 I C 0.660 176.845 176.117 0.114 0.000 1.020 95 I CA -0.471 60.876 61.300 0.079 0.000 1.088 95 I CB 1.535 39.593 38.000 0.097 0.000 1.267 95 I HN 0.818 nan 8.210 nan 0.000 0.430 96 T N 3.101 117.707 114.554 0.087 0.000 2.910 96 T HA 0.857 5.207 4.350 0.000 0.000 0.279 96 T C -0.771 174.027 174.700 0.163 0.000 0.989 96 T CA -0.353 61.751 62.100 0.007 0.000 0.968 96 T CB 2.084 70.925 68.868 -0.045 0.000 1.135 96 T HN 0.615 nan 8.240 nan 0.000 0.562 97 Y N -3.005 117.295 120.300 -0.000 0.000 2.879 97 Y HA 0.523 5.073 4.550 0.000 0.000 0.385 97 Y C -0.543 175.355 175.900 -0.003 0.000 1.153 97 Y CA -0.952 57.145 58.100 -0.004 0.000 1.245 97 Y CB 0.078 38.536 38.460 -0.004 0.000 1.472 97 Y HN 1.055 nan 8.280 nan 0.000 0.490 98 T N -1.574 113.084 114.554 0.172 0.000 2.844 98 T HA 0.507 4.857 4.350 0.000 0.000 0.274 98 T C 0.556 175.344 174.700 0.146 0.000 0.991 98 T CA -0.898 61.249 62.100 0.079 0.000 0.983 98 T CB 1.543 70.433 68.868 0.037 0.000 1.310 98 T HN 0.706 nan 8.240 nan 0.000 0.596 99 R N 0.593 121.136 120.500 0.072 0.000 2.237 99 R HA 0.026 4.366 4.340 0.000 0.000 0.219 99 R C 1.024 177.357 176.300 0.054 0.000 1.080 99 R CA 0.825 56.964 56.100 0.066 0.000 0.995 99 R CB -0.742 29.575 30.300 0.029 0.000 0.875 99 R HN 0.664 nan 8.270 nan 0.000 0.462 100 D N -0.170 120.258 120.400 0.046 0.000 2.340 100 D HA -0.033 4.607 4.640 0.000 0.000 0.220 100 D C 0.364 176.678 176.300 0.023 0.000 1.039 100 D CA 0.466 54.482 54.000 0.026 0.000 0.866 100 D CB 0.233 41.042 40.800 0.014 0.000 0.913 100 D HN 0.134 nan 8.370 nan 0.000 0.523 101 D N -0.139 120.293 120.400 0.053 0.000 2.333 101 D HA 0.028 4.668 4.640 0.000 0.000 0.208 101 D C 0.279 176.571 176.300 -0.014 0.000 0.984 101 D CA 0.098 54.114 54.000 0.027 0.000 0.873 101 D CB 0.374 41.234 40.800 0.100 0.000 0.935 101 D HN 0.033 nan 8.370 nan 0.000 0.521 102 L N 0.928 122.162 121.223 0.019 0.000 2.380 102 L HA 0.182 4.522 4.340 0.000 0.000 0.273 102 L C 1.019 177.890 176.870 0.001 0.000 1.138 102 L CA -0.276 54.562 54.840 -0.003 0.000 0.832 102 L CB 1.024 43.100 42.059 0.028 0.000 1.124 102 L HN -0.110 nan 8.230 nan 0.000 0.454 103 V N 0.891 120.809 119.914 0.006 0.000 6.536 103 V HA 0.423 4.543 4.120 0.000 0.000 0.272 103 V C 0.984 177.110 176.094 0.053 0.000 1.632 103 V CA 0.189 62.507 62.300 0.030 0.000 0.586 103 V CB 0.084 31.933 31.823 0.045 0.000 1.502 103 V HN 0.864 nan 8.190 nan 0.000 0.368 104 N N -0.981 117.772 118.700 0.088 0.000 2.235 104 N HA 0.121 4.861 4.740 0.000 0.000 0.209 104 N C -0.646 174.996 175.510 0.219 0.000 1.122 104 N CA 0.105 53.225 53.050 0.117 0.000 0.845 104 N CB 0.595 39.145 38.487 0.105 0.000 1.004 104 N HN 0.830 nan 8.380 nan 0.000 0.499 105 Y N 0.958 121.267 120.300 0.015 0.000 2.299 105 Y HA 0.264 4.814 4.550 0.000 0.000 0.327 105 Y C -1.479 174.425 175.900 0.006 0.000 1.187 105 Y CA -0.954 57.157 58.100 0.018 0.000 1.378 105 Y CB 0.167 38.645 38.460 0.031 0.000 1.205 105 Y HN 0.001 nan 8.280 nan 0.000 0.441 106 N N 6.865 125.434 118.700 -0.219 0.000 2.644 106 N HA 0.160 4.900 4.740 0.000 0.000 0.313 106 N C -2.336 173.027 175.510 -0.244 0.000 1.863 106 N CA -1.179 51.767 53.050 -0.172 0.000 0.918 106 N CB 0.928 39.365 38.487 -0.082 0.000 1.320 106 N HN 0.423 nan 8.380 nan 0.000 0.490 107 P HA -0.155 nan 4.420 nan 0.000 0.218 107 P C 1.011 178.148 177.300 -0.271 0.000 1.150 107 P CA 1.197 64.078 63.100 -0.365 0.000 0.841 107 P CB 0.568 32.020 31.700 -0.414 0.000 0.784 108 I N -1.018 119.430 120.570 -0.202 0.000 3.565 108 I HA -0.029 4.141 4.170 0.000 0.000 0.287 108 I C 2.446 178.579 176.117 0.027 0.000 1.193 108 I CA 1.603 62.832 61.300 -0.118 0.000 1.402 108 I CB -2.174 35.768 38.000 -0.098 0.000 1.284 108 I HN 0.037 nan 8.210 nan 0.000 0.454 109 T N 0.633 115.201 114.554 0.023 0.000 2.881 109 T HA -0.193 4.157 4.350 0.000 0.000 0.270 109 T C 1.494 176.306 174.700 0.188 0.000 1.068 109 T CA 1.501 63.670 62.100 0.115 0.000 1.131 109 T CB -0.644 68.156 68.868 -0.112 0.000 0.871 109 T HN 0.601 nan 8.240 nan 0.000 0.479 110 E N 1.202 121.423 120.200 0.036 0.000 2.204 110 E HA -0.104 4.246 4.350 0.000 0.000 0.194 110 E C 1.720 178.287 176.600 -0.054 0.000 0.989 110 E CA 0.539 56.947 56.400 0.014 0.000 0.824 110 E CB -0.187 29.483 29.700 -0.050 0.000 0.756 110 E HN 0.261 nan 8.360 nan 0.000 0.477 111 K N 0.573 120.874 120.400 -0.165 0.000 2.525 111 K HA -0.002 4.318 4.320 0.000 0.000 0.192 111 K C 0.402 176.638 176.600 -0.606 0.000 1.029 111 K CA 0.574 56.625 56.287 -0.394 0.000 1.029 111 K CB 0.067 32.253 32.500 -0.524 0.000 0.814 111 K HN 0.436 nan 8.250 nan 0.000 0.503 112 H N -0.301 118.783 119.070 0.024 0.000 2.750 112 H HA 0.083 4.639 4.556 0.000 0.000 0.239 112 H C 1.118 176.342 175.328 -0.173 0.000 1.210 112 H CA -0.160 55.870 56.048 -0.030 0.000 0.936 112 H CB 0.074 29.848 29.762 0.020 0.000 2.074 112 H HN -0.103 nan 8.280 nan 0.000 0.622 113 V N -0.760 119.114 119.914 -0.066 0.000 3.330 113 V HA -0.114 4.006 4.120 0.000 0.000 0.273 113 V C 1.131 177.065 176.094 -0.267 0.000 1.179 113 V CA 2.021 64.208 62.300 -0.188 0.000 1.174 113 V CB -0.186 31.620 31.823 -0.027 0.000 0.794 113 V HN 0.436 nan 8.190 nan 0.000 0.527 114 D N -2.294 117.990 120.400 -0.194 0.000 2.186 114 D HA -0.030 4.610 4.640 0.000 0.000 0.316 114 D C 1.604 177.837 176.300 -0.113 0.000 1.071 114 D CA 0.853 54.765 54.000 -0.147 0.000 0.869 114 D CB -0.204 40.546 40.800 -0.084 0.000 1.623 114 D HN 0.393 nan 8.370 nan 0.000 0.531 115 T N 0.509 115.030 114.554 -0.056 0.000 2.951 115 T HA 0.339 4.689 4.350 0.000 0.000 0.268 115 T C 1.204 175.867 174.700 -0.062 0.000 1.073 115 T CA 1.250 63.349 62.100 -0.003 0.000 1.134 115 T CB -0.329 68.630 68.868 0.152 0.000 0.884 115 T HN 0.687 nan 8.240 nan 0.000 0.479 116 G N 1.172 109.887 108.800 -0.142 0.000 2.787 116 G HA2 -0.128 3.833 3.960 0.000 0.000 0.685 116 G HA3 -0.128 3.833 3.960 0.000 0.000 0.685 116 G C -0.793 174.074 174.900 -0.054 0.000 1.437 116 G CA -0.702 44.307 45.100 -0.151 0.000 0.872 116 G HN 0.365 nan 8.290 nan 0.000 0.566 117 M N 1.017 120.646 119.600 0.048 0.000 2.378 117 M HA 0.437 4.917 4.480 0.000 0.000 0.289 117 M C 0.693 177.007 176.300 0.023 0.000 1.136 117 M CA -0.526 54.779 55.300 0.009 0.000 0.917 117 M CB 2.609 35.251 32.600 0.071 0.000 1.669 117 M HN 1.058 nan 8.290 nan 0.000 0.461 118 T N -0.864 113.683 114.554 -0.011 0.000 2.813 118 T HA 0.358 4.709 4.350 0.000 0.000 0.297 118 T C 1.167 175.873 174.700 0.010 0.000 1.036 118 T CA -0.693 61.411 62.100 0.007 0.000 1.044 118 T CB 0.869 69.742 68.868 0.009 0.000 0.993 118 T HN 0.656 nan 8.240 nan 0.000 0.535 119 L N 0.434 121.668 121.223 0.018 0.000 2.042 119 L HA -0.086 4.254 4.340 0.000 0.000 0.210 119 L C 3.023 179.890 176.870 -0.005 0.000 1.076 119 L CA 1.697 56.541 54.840 0.006 0.000 0.749 119 L CB -0.573 41.499 42.059 0.021 0.000 0.893 119 L HN 0.846 nan 8.230 nan 0.000 0.432 120 K N 0.555 120.983 120.400 0.046 0.000 2.063 120 K HA -0.222 4.098 4.320 0.000 0.000 0.208 120 K C 1.853 178.468 176.600 0.024 0.000 1.048 120 K CA 1.696 58.049 56.287 0.112 0.000 0.928 120 K CB 0.023 32.632 32.500 0.181 0.000 0.713 120 K HN 0.368 nan 8.250 nan 0.000 0.442 121 E N 0.443 120.645 120.200 0.003 0.000 2.204 121 E HA -0.134 4.216 4.350 0.000 0.000 0.194 121 E C 2.027 178.575 176.600 -0.087 0.000 0.989 121 E CA 0.737 57.120 56.400 -0.029 0.000 0.824 121 E CB 0.043 29.716 29.700 -0.044 0.000 0.756 121 E HN 0.308 nan 8.360 nan 0.000 0.477 122 L N 0.423 121.588 121.223 -0.097 0.000 2.072 122 L HA -0.103 4.237 4.340 0.000 0.000 0.205 122 L C 2.549 179.287 176.870 -0.220 0.000 1.079 122 L CA 0.883 55.653 54.840 -0.118 0.000 0.752 122 L CB -0.354 41.654 42.059 -0.084 0.000 0.906 122 L HN 0.142 nan 8.230 nan 0.000 0.436 123 A N -0.520 122.088 122.820 -0.354 0.000 1.930 123 A HA -0.262 4.058 4.320 0.000 0.000 0.217 123 A C 2.105 179.151 177.584 -0.897 0.000 1.175 123 A CA 1.863 53.518 52.037 -0.637 0.000 0.627 123 A CB -0.550 17.911 19.000 -0.898 0.000 0.815 123 A HN 0.455 nan 8.150 nan 0.000 0.443 124 D N 0.190 120.080 120.400 -0.850 0.000 2.117 124 D HA -0.087 4.553 4.640 0.000 0.000 0.197 124 D C 2.077 178.244 176.300 -0.222 0.000 0.987 124 D CA 1.461 55.057 54.000 -0.673 0.000 0.829 124 D CB -0.088 40.588 40.800 -0.208 0.000 0.961 124 D HN 0.329 nan 8.370 nan 0.000 0.460 125 A N 0.217 122.985 122.820 -0.087 0.000 1.929 125 A HA -0.102 4.218 4.320 0.000 0.000 0.216 125 A C 2.391 180.018 177.584 0.072 0.000 1.176 125 A CA 1.903 54.005 52.037 0.109 0.000 0.628 125 A CB -0.665 18.364 19.000 0.048 0.000 0.816 125 A HN 0.301 nan 8.150 nan 0.000 0.444 126 S N -0.442 115.220 115.700 -0.063 0.000 2.355 126 S HA -0.074 4.397 4.470 0.000 0.000 0.222 126 S C 1.963 176.528 174.600 -0.057 0.000 1.031 126 S CA 1.433 59.603 58.200 -0.050 0.000 0.993 126 S CB -0.432 62.705 63.200 -0.107 0.000 0.859 126 S HN 0.479 nan 8.310 nan 0.000 0.453 127 L N 0.637 121.774 121.223 -0.143 0.000 2.044 127 L HA 0.036 4.376 4.340 0.000 0.000 0.205 127 L C 2.978 179.802 176.870 -0.076 0.000 1.075 127 L CA 1.116 55.897 54.840 -0.099 0.000 0.747 127 L CB -0.442 41.553 42.059 -0.106 0.000 0.903 127 L HN 0.255 nan 8.230 nan 0.000 0.435 128 R N -1.070 119.356 120.500 -0.124 0.000 2.119 128 R HA -0.065 4.275 4.340 0.000 0.000 0.222 128 R C 1.282 177.277 176.300 -0.508 0.000 1.088 128 R CA 1.117 57.045 56.100 -0.287 0.000 0.984 128 R CB 0.052 30.148 30.300 -0.341 0.000 0.884 128 R HN 0.374 nan 8.270 nan 0.000 0.447 129 Y N -1.259 119.063 120.300 0.037 0.000 2.527 129 Y HA 0.197 4.747 4.550 0.000 0.000 0.247 129 Y C 0.728 176.725 175.900 0.161 0.000 1.138 129 Y CA -0.294 57.859 58.100 0.088 0.000 1.228 129 Y CB 0.990 39.486 38.460 0.059 0.000 1.252 129 Y HN -0.136 nan 8.280 nan 0.000 0.531 130 S N 1.618 117.433 115.700 0.192 0.000 3.698 130 S HA -0.224 4.247 4.470 0.000 0.000 0.338 130 S C -0.183 174.586 174.600 0.282 0.000 1.089 130 S CA 0.547 58.843 58.200 0.161 0.000 0.991 130 S CB -1.345 61.913 63.200 0.097 0.000 0.909 130 S HN 0.586 nan 8.310 nan 0.000 0.485 131 D N 0.874 121.422 120.400 0.246 0.000 2.412 131 D HA 0.086 4.726 4.640 0.000 0.000 0.257 131 D C 1.325 177.716 176.300 0.152 0.000 1.217 131 D CA -0.091 54.032 54.000 0.204 0.000 0.897 131 D CB 0.353 41.197 40.800 0.073 0.000 1.132 131 D HN 0.408 nan 8.370 nan 0.000 0.493 132 N N 2.294 121.121 118.700 0.211 0.000 2.142 132 N HA -0.119 4.621 4.740 0.000 0.000 0.186 132 N C 1.532 177.076 175.510 0.056 0.000 1.023 132 N CA 1.077 54.204 53.050 0.129 0.000 0.852 132 N CB -0.145 38.437 38.487 0.158 0.000 0.998 132 N HN 0.447 nan 8.380 nan 0.000 0.424 133 T N 0.844 115.402 114.554 0.006 0.000 2.867 133 T HA -0.016 4.334 4.350 0.000 0.000 0.268 133 T C 1.936 176.566 174.700 -0.118 0.000 1.057 133 T CA 1.152 63.203 62.100 -0.082 0.000 1.136 133 T CB -0.243 68.522 68.868 -0.172 0.000 0.874 133 T HN 0.315 nan 8.240 nan 0.000 0.466 134 A N 1.472 124.236 122.820 -0.093 0.000 1.902 134 A HA -0.172 4.148 4.320 0.000 0.000 0.217 134 A C 2.284 179.832 177.584 -0.060 0.000 1.181 134 A CA 1.983 53.962 52.037 -0.096 0.000 0.623 134 A CB -0.739 18.218 19.000 -0.071 0.000 0.818 134 A HN 0.446 nan 8.150 nan 0.000 0.443 135 Q N 0.702 120.489 119.800 -0.021 0.000 2.030 135 Q HA -0.196 4.145 4.340 0.000 0.000 0.204 135 Q C 1.741 177.769 176.000 0.046 0.000 0.986 135 Q CA 2.385 58.186 55.803 -0.003 0.000 0.843 135 Q CB -0.499 28.250 28.738 0.018 0.000 0.904 135 Q HN 0.629 nan 8.270 nan 0.000 0.420 136 N N -0.071 118.685 118.700 0.094 0.000 2.069 136 N HA -0.136 4.605 4.740 0.000 0.000 0.191 136 N C 1.782 177.374 175.510 0.137 0.000 1.031 136 N CA 1.580 54.759 53.050 0.215 0.000 0.852 136 N CB -0.386 38.179 38.487 0.130 0.000 1.018 136 N HN 0.313 nan 8.380 nan 0.000 0.423 137 L N 0.541 121.768 121.223 0.008 0.000 2.056 137 L HA -0.059 4.281 4.340 0.000 0.000 0.207 137 L C 2.172 179.053 176.870 0.019 0.000 1.078 137 L CA 0.815 55.647 54.840 -0.013 0.000 0.749 137 L CB -0.349 41.656 42.059 -0.091 0.000 0.901 137 L HN 0.104 nan 8.230 nan 0.000 0.433 138 I N -0.550 120.019 120.570 -0.001 0.000 2.252 138 I HA -0.307 3.863 4.170 0.000 0.000 0.245 138 I C 2.521 178.646 176.117 0.013 0.000 1.102 138 I CA 1.130 62.423 61.300 -0.012 0.000 1.385 138 I CB -0.185 37.782 38.000 -0.055 0.000 1.064 138 I HN 0.249 nan 8.210 nan 0.000 0.414 139 L N 0.949 122.197 121.223 0.042 0.000 2.042 139 L HA -0.256 4.084 4.340 0.000 0.000 0.210 139 L C 2.624 179.565 176.870 0.118 0.000 1.076 139 L CA 1.806 56.669 54.840 0.038 0.000 0.749 139 L CB -0.294 41.770 42.059 0.007 0.000 0.893 139 L HN 0.246 nan 8.230 nan 0.000 0.432 140 K N -0.946 119.590 120.400 0.226 0.000 2.057 140 K HA -0.205 4.115 4.320 0.000 0.000 0.207 140 K C 2.075 178.736 176.600 0.101 0.000 1.049 140 K CA 1.012 57.422 56.287 0.206 0.000 0.931 140 K CB -0.118 32.470 32.500 0.145 0.000 0.714 140 K HN 0.340 nan 8.250 nan 0.000 0.440 141 Q N 0.764 120.604 119.800 0.066 0.000 2.135 141 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 141 Q C 2.072 178.091 176.000 0.032 0.000 0.981 141 Q CA 1.422 57.249 55.803 0.040 0.000 0.856 141 Q CB -0.137 28.616 28.738 0.025 0.000 0.902 141 Q HN 0.537 nan 8.270 nan 0.000 0.425 142 I N -4.445 116.139 120.570 0.024 0.000 3.684 142 I HA 0.300 4.470 4.170 0.000 0.000 0.304 142 I C 1.073 177.201 176.117 0.018 0.000 1.278 142 I CA 0.857 62.164 61.300 0.011 0.000 1.272 142 I CB 0.204 38.196 38.000 -0.013 0.000 1.029 142 I HN 0.137 nan 8.210 nan 0.000 0.458 143 G N 0.283 109.106 108.800 0.037 0.000 2.192 143 G HA2 0.122 4.082 3.960 0.000 0.000 0.193 143 G HA3 0.122 4.082 3.960 0.000 0.000 0.193 143 G C 0.634 175.567 174.900 0.054 0.000 0.999 143 G CA -0.381 44.745 45.100 0.044 0.000 0.659 143 G HN 1.519 nan 8.290 nan 0.000 0.503 144 G N -0.522 108.305 108.800 0.045 0.000 2.661 144 G HA2 0.300 4.260 3.960 0.000 0.000 0.685 144 G HA3 0.300 4.260 3.960 0.000 0.000 0.685 144 G C -0.848 173.973 174.900 -0.131 0.000 1.298 144 G CA 0.187 45.283 45.100 -0.006 0.000 0.855 144 G HN 0.683 nan 8.290 nan 0.000 0.560 145 P HA -0.120 nan 4.420 nan 0.000 0.217 145 P C 1.225 178.475 177.300 -0.083 0.000 1.148 145 P CA 1.960 64.941 63.100 -0.199 0.000 0.828 145 P CB 0.105 31.661 31.700 -0.240 0.000 0.783 146 E N -0.391 119.780 120.200 -0.048 0.000 2.208 146 E HA -0.051 4.299 4.350 0.000 0.000 0.193 146 E C 2.316 178.910 176.600 -0.009 0.000 0.988 146 E CA 0.991 57.382 56.400 -0.015 0.000 0.828 146 E CB -0.755 28.946 29.700 0.002 0.000 0.763 146 E HN 0.207 nan 8.360 nan 0.000 0.478 147 S N 0.336 116.028 115.700 -0.012 0.000 2.371 147 S HA -0.067 4.403 4.470 0.000 0.000 0.224 147 S C 1.741 176.336 174.600 -0.008 0.000 1.029 147 S CA 0.520 58.719 58.200 -0.002 0.000 0.978 147 S CB -0.194 63.008 63.200 0.003 0.000 0.833 147 S HN 0.168 nan 8.310 nan 0.000 0.466 148 L N 2.395 123.599 121.223 -0.032 0.000 2.046 148 L HA -0.029 4.311 4.340 0.000 0.000 0.208 148 L C 2.158 179.020 176.870 -0.014 0.000 1.077 148 L CA 1.860 56.677 54.840 -0.038 0.000 0.747 148 L CB -0.551 41.457 42.059 -0.086 0.000 0.896 148 L HN 0.151 nan 8.230 nan 0.000 0.432 149 K N -0.674 119.718 120.400 -0.013 0.000 2.026 149 K HA -0.197 4.123 4.320 0.000 0.000 0.208 149 K C 2.042 178.649 176.600 0.011 0.000 1.048 149 K CA 1.386 57.675 56.287 0.004 0.000 0.929 149 K CB -0.006 32.498 32.500 0.007 0.000 0.713 149 K HN 0.244 nan 8.250 nan 0.000 0.439 150 K N 0.787 121.194 120.400 0.010 0.000 2.057 150 K HA -0.136 4.184 4.320 0.000 0.000 0.207 150 K C 1.987 178.600 176.600 0.022 0.000 1.049 150 K CA 1.197 57.492 56.287 0.013 0.000 0.931 150 K CB -0.185 32.323 32.500 0.013 0.000 0.714 150 K HN 0.296 nan 8.250 nan 0.000 0.440 151 E N 1.118 121.339 120.200 0.035 0.000 2.051 151 E HA -0.097 4.253 4.350 0.000 0.000 0.192 151 E C 2.319 178.966 176.600 0.079 0.000 0.991 151 E CA 0.767 57.206 56.400 0.065 0.000 0.799 151 E CB -0.272 29.480 29.700 0.087 0.000 0.748 151 E HN 0.280 nan 8.360 nan 0.000 0.449 152 L N 0.653 121.921 121.223 0.076 0.000 2.093 152 L HA -0.139 4.201 4.340 0.000 0.000 0.208 152 L C 2.585 179.460 176.870 0.009 0.000 1.085 152 L CA 0.844 55.723 54.840 0.064 0.000 0.755 152 L CB -0.319 41.773 42.059 0.054 0.000 0.904 152 L HN -0.001 nan 8.230 nan 0.000 0.435 153 R N 0.241 120.746 120.500 0.008 0.000 2.096 153 R HA -0.146 4.194 4.340 0.000 0.000 0.235 153 R C 2.164 178.455 176.300 -0.015 0.000 1.127 153 R CA 0.987 57.083 56.100 -0.006 0.000 0.968 153 R CB -0.407 29.893 30.300 -0.001 0.000 0.861 153 R HN 0.119 nan 8.270 nan 0.000 0.440 154 K N 1.270 121.666 120.400 -0.007 0.000 2.283 154 K HA -0.044 4.276 4.320 0.000 0.000 0.202 154 K C 1.844 178.421 176.600 -0.038 0.000 1.048 154 K CA 0.761 57.041 56.287 -0.013 0.000 0.948 154 K CB -0.209 32.294 32.500 0.005 0.000 0.742 154 K HN 0.392 nan 8.250 nan 0.000 0.458 155 I N -4.793 115.739 120.570 -0.063 0.000 3.883 155 I HA 0.315 4.485 4.170 0.000 0.000 0.326 155 I C 0.871 176.919 176.117 -0.116 0.000 1.283 155 I CA 0.503 61.727 61.300 -0.126 0.000 1.161 155 I CB 0.378 38.225 38.000 -0.255 0.000 1.012 155 I HN 0.113 nan 8.210 nan 0.000 0.421 156 G N 1.350 110.103 108.800 -0.078 0.000 2.163 156 G HA2 -0.246 3.714 3.960 0.000 0.000 0.213 156 G HA3 -0.246 3.714 3.960 0.000 0.000 0.213 156 G C -0.262 174.597 174.900 -0.068 0.000 0.991 156 G CA 0.134 45.192 45.100 -0.070 0.000 0.653 156 G HN 0.513 nan 8.290 nan 0.000 0.518 157 D N 0.783 121.146 120.400 -0.062 0.000 2.428 157 D HA 0.537 5.178 4.640 0.000 0.000 0.221 157 D C 0.575 176.859 176.300 -0.027 0.000 1.123 157 D CA -0.362 53.609 54.000 -0.048 0.000 0.869 157 D CB 0.857 41.635 40.800 -0.037 0.000 1.032 157 D HN 0.177 nan 8.370 nan 0.000 0.506 158 E N 2.226 122.409 120.200 -0.028 0.000 2.496 158 E HA 0.166 4.516 4.350 0.000 0.000 0.202 158 E C 0.733 177.327 176.600 -0.011 0.000 1.021 158 E CA -0.083 56.307 56.400 -0.017 0.000 1.015 158 E CB 0.973 30.660 29.700 -0.021 0.000 1.102 158 E HN 0.260 nan 8.360 nan 0.000 0.452 159 V N -1.022 118.890 119.914 -0.004 0.000 2.950 159 V HA 0.046 4.166 4.120 0.000 0.000 0.231 159 V C 0.666 176.786 176.094 0.045 0.000 1.205 159 V CA 0.422 62.727 62.300 0.008 0.000 1.239 159 V CB 0.464 32.284 31.823 -0.004 0.000 1.050 159 V HN 0.110 nan 8.190 nan 0.000 0.498 160 T N 2.965 117.557 114.554 0.063 0.000 2.866 160 T HA -0.029 4.321 4.350 0.000 0.000 0.293 160 T C 0.265 175.051 174.700 0.144 0.000 1.005 160 T CA 0.768 62.949 62.100 0.135 0.000 1.162 160 T CB -0.431 68.475 68.868 0.063 0.000 0.968 160 T HN 0.472 nan 8.240 nan 0.000 0.530 161 N N 4.331 123.173 118.700 0.237 0.000 2.918 161 N HA 0.192 4.932 4.740 0.000 0.000 0.270 161 N C -2.691 172.951 175.510 0.219 0.000 1.536 161 N CA -1.912 51.232 53.050 0.156 0.000 0.877 161 N CB 0.934 39.458 38.487 0.062 0.000 1.190 161 N HN 0.321 nan 8.380 nan 0.000 0.492 162 P HA 0.130 nan 4.420 nan 0.000 0.276 162 P C -0.487 176.858 177.300 0.073 0.000 1.235 162 P CA 0.317 63.562 63.100 0.241 0.000 0.772 162 P CB 1.687 33.439 31.700 0.086 0.000 0.871 163 E N 1.936 122.163 120.200 0.044 0.000 2.505 163 E HA 0.132 4.482 4.350 0.000 0.000 0.212 163 E C 0.472 177.049 176.600 -0.038 0.000 0.825 163 E CA -0.040 56.356 56.400 -0.007 0.000 1.333 163 E CB 0.723 30.422 29.700 -0.001 0.000 1.319 163 E HN 0.440 nan 8.360 nan 0.000 0.658 164 R N -0.183 120.293 120.500 -0.040 0.000 2.888 164 R HA 0.498 4.838 4.340 0.000 0.000 0.264 164 R C -0.856 175.370 176.300 -0.123 0.000 1.045 164 R CA -0.732 55.350 56.100 -0.030 0.000 0.962 164 R CB 1.354 31.689 30.300 0.059 0.000 1.210 164 R HN -0.172 nan 8.270 nan 0.000 0.479 165 F N 0.491 120.468 119.950 0.044 0.000 2.348 165 F HA 0.230 4.757 4.527 0.000 0.000 0.308 165 F C 1.094 176.919 175.800 0.042 0.000 1.175 165 F CA -0.321 57.702 58.000 0.037 0.000 1.080 165 F CB 0.633 39.645 39.000 0.021 0.000 1.341 165 F HN 0.108 nan 8.300 nan 0.000 0.518 166 E N 2.130 122.481 120.200 0.252 0.000 2.331 166 E HA 0.151 4.501 4.350 0.000 0.000 0.272 166 E C -1.857 174.826 176.600 0.137 0.000 1.036 166 E CA -1.491 55.001 56.400 0.153 0.000 0.864 166 E CB 1.040 30.814 29.700 0.123 0.000 1.035 166 E HN 0.229 nan 8.360 nan 0.000 0.408 167 P HA 0.046 nan 4.420 nan 0.000 0.267 167 P C 0.462 177.807 177.300 0.075 0.000 1.289 167 P CA 0.224 63.374 63.100 0.083 0.000 0.866 167 P CB 0.578 32.319 31.700 0.068 0.000 1.309 168 E N 1.502 121.754 120.200 0.086 0.000 2.153 168 E HA -0.161 4.189 4.350 0.000 0.000 0.194 168 E C 1.967 178.599 176.600 0.053 0.000 0.988 168 E CA 1.007 57.449 56.400 0.070 0.000 0.811 168 E CB -1.392 28.355 29.700 0.079 0.000 0.746 168 E HN 0.306 nan 8.360 nan 0.000 0.466 169 L N 0.474 121.735 121.223 0.064 0.000 2.351 169 L HA -0.085 4.255 4.340 0.000 0.000 0.220 169 L C 1.460 178.323 176.870 -0.012 0.000 1.127 169 L CA 1.642 56.501 54.840 0.033 0.000 0.786 169 L CB -0.894 41.222 42.059 0.095 0.000 0.914 169 L HN -0.121 nan 8.230 nan 0.000 0.443 170 N N 0.590 119.301 118.700 0.019 0.000 2.446 170 N HA -0.060 4.680 4.740 0.000 0.000 0.179 170 N C 0.173 175.694 175.510 0.018 0.000 1.054 170 N CA 0.487 53.545 53.050 0.014 0.000 0.905 170 N CB -0.118 38.392 38.487 0.038 0.000 0.973 170 N HN 0.658 nan 8.380 nan 0.000 0.448 171 E N 1.347 121.559 120.200 0.019 0.000 1.858 171 E HA 0.131 4.481 4.350 0.000 0.000 0.278 171 E C -0.774 175.828 176.600 0.002 0.000 1.172 171 E CA -0.001 56.418 56.400 0.032 0.000 1.127 171 E CB 0.294 30.013 29.700 0.031 0.000 1.084 171 E HN -0.090 nan 8.360 nan 0.000 0.455 172 V N 3.027 122.941 119.914 -0.000 0.000 2.588 172 V HA 0.265 4.386 4.120 0.000 0.000 0.304 172 V C 0.070 176.095 176.094 -0.115 0.000 1.042 172 V CA -1.132 61.123 62.300 -0.075 0.000 0.877 172 V CB 1.882 33.619 31.823 -0.144 0.000 0.996 172 V HN 0.467 nan 8.190 nan 0.000 0.425 173 N N 3.375 121.982 118.700 -0.155 0.000 2.443 173 N HA 0.501 5.242 4.740 0.000 0.000 0.293 173 N C -2.785 172.507 175.510 -0.362 0.000 1.159 173 N CA -1.578 51.304 53.050 -0.280 0.000 0.904 173 N CB 2.060 40.496 38.487 -0.085 0.000 1.214 173 N HN 0.332 nan 8.380 nan 0.000 0.513 174 P HA 0.013 nan 4.420 nan 0.000 0.260 174 P C 0.721 177.895 177.300 -0.211 0.000 1.172 174 P CA 0.979 63.870 63.100 -0.349 0.000 0.760 174 P CB 0.110 31.637 31.700 -0.289 0.000 0.773 175 G N 1.971 110.653 108.800 -0.196 0.000 2.195 175 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 175 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 175 G C 0.047 174.870 174.900 -0.127 0.000 0.984 175 G CA -0.334 44.681 45.100 -0.142 0.000 0.633 175 G HN 0.541 nan 8.290 nan 0.000 0.525 176 E N 0.166 120.279 120.200 -0.145 0.000 2.283 176 E HA 0.515 4.865 4.350 0.000 0.000 0.271 176 E C 1.389 177.912 176.600 -0.129 0.000 1.031 176 E CA 0.163 56.490 56.400 -0.121 0.000 0.868 176 E CB 0.949 30.578 29.700 -0.118 0.000 1.094 176 E HN 0.322 nan 8.360 nan 0.000 0.401 177 T N -1.215 113.277 114.554 -0.103 0.000 3.023 177 T HA -0.035 4.315 4.350 0.000 0.000 0.253 177 T C 0.512 175.148 174.700 -0.107 0.000 1.038 177 T CA -0.468 61.573 62.100 -0.098 0.000 0.962 177 T CB 0.052 68.880 68.868 -0.065 0.000 1.018 177 T HN 0.496 nan 8.240 nan 0.000 0.521 178 Q N 2.058 121.794 119.800 -0.106 0.000 2.263 178 Q HA 0.110 4.450 4.340 0.000 0.000 0.289 178 Q C -0.666 175.207 176.000 -0.211 0.000 1.061 178 Q CA 0.197 55.936 55.803 -0.107 0.000 0.927 178 Q CB -0.163 28.527 28.738 -0.079 0.000 1.154 178 Q HN 0.292 nan 8.270 nan 0.000 0.378 179 D N 0.936 121.187 120.400 -0.248 0.000 2.837 179 D HA -0.157 4.483 4.640 0.000 0.000 0.230 179 D C -0.431 175.100 176.300 -1.281 0.000 1.152 179 D CA 1.658 55.227 54.000 -0.718 0.000 0.736 179 D CB -1.494 38.987 40.800 -0.531 0.000 1.084 179 D HN 0.871 nan 8.370 nan 0.000 0.429 180 T N -4.108 110.095 114.554 -0.585 0.000 2.926 180 T HA 0.753 5.103 4.350 0.000 0.000 0.289 180 T C -0.039 174.697 174.700 0.060 0.000 1.054 180 T CA -0.352 61.555 62.100 -0.322 0.000 1.015 180 T CB 3.367 72.132 68.868 -0.172 0.000 1.167 180 T HN 0.064 nan 8.240 nan 0.000 0.526 181 S N -0.712 115.082 115.700 0.157 0.000 2.724 181 S HA 0.781 5.251 4.470 0.000 0.000 0.278 181 S C -1.115 173.581 174.600 0.160 0.000 1.190 181 S CA -0.196 58.121 58.200 0.194 0.000 0.860 181 S CB 1.065 64.439 63.200 0.290 0.000 1.206 181 S HN 1.464 nan 8.310 nan 0.000 0.507 182 T N -0.976 113.648 114.554 0.118 0.000 2.907 182 T HA 0.792 5.142 4.350 0.000 0.000 0.290 182 T C 1.179 175.920 174.700 0.068 0.000 1.066 182 T CA -0.053 62.122 62.100 0.125 0.000 1.012 182 T CB 1.074 69.977 68.868 0.059 0.000 1.184 182 T HN 0.987 nan 8.240 nan 0.000 0.522 183 A N 0.550 123.406 122.820 0.059 0.000 1.902 183 A HA -0.016 4.304 4.320 0.000 0.000 0.217 183 A C 2.411 179.991 177.584 -0.007 0.000 1.181 183 A CA 1.589 53.641 52.037 0.025 0.000 0.623 183 A CB -0.863 18.158 19.000 0.036 0.000 0.818 183 A HN 0.900 nan 8.150 nan 0.000 0.443 184 R N -0.471 119.957 120.500 -0.120 0.000 2.081 184 R HA -0.110 4.230 4.340 0.000 0.000 0.235 184 R C 2.347 178.415 176.300 -0.386 0.000 1.131 184 R CA 1.425 57.207 56.100 -0.530 0.000 0.960 184 R CB -0.379 29.603 30.300 -0.530 0.000 0.856 184 R HN 0.460 nan 8.270 nan 0.000 0.436 185 A N 1.071 123.779 122.820 -0.186 0.000 1.873 185 A HA -0.113 4.207 4.320 0.000 0.000 0.215 185 A C 2.223 179.762 177.584 -0.076 0.000 1.186 185 A CA 1.092 53.057 52.037 -0.119 0.000 0.616 185 A CB -0.558 18.412 19.000 -0.051 0.000 0.823 185 A HN 0.317 nan 8.150 nan 0.000 0.442 186 L N -0.797 120.406 121.223 -0.034 0.000 2.083 186 L HA -0.196 4.144 4.340 0.000 0.000 0.209 186 L C 3.091 179.957 176.870 -0.006 0.000 1.083 186 L CA 1.040 55.874 54.840 -0.009 0.000 0.752 186 L CB -0.599 41.467 42.059 0.013 0.000 0.899 186 L HN 0.461 nan 8.230 nan 0.000 0.433 187 A N -0.264 122.551 122.820 -0.008 0.000 1.873 187 A HA -0.178 4.142 4.320 0.000 0.000 0.215 187 A C 2.361 179.950 177.584 0.009 0.000 1.186 187 A CA 2.252 54.317 52.037 0.047 0.000 0.616 187 A CB -0.874 18.253 19.000 0.211 0.000 0.823 187 A HN 0.371 nan 8.150 nan 0.000 0.442 188 T N -0.088 114.416 114.554 -0.083 0.000 2.821 188 T HA -0.085 4.265 4.350 0.000 0.000 0.267 188 T C 2.215 176.870 174.700 -0.076 0.000 1.046 188 T CA 1.633 63.676 62.100 -0.093 0.000 1.139 188 T CB -0.253 68.513 68.868 -0.171 0.000 0.871 188 T HN 0.436 nan 8.240 nan 0.000 0.454 189 S N 1.186 116.853 115.700 -0.056 0.000 2.383 189 S HA 0.017 4.487 4.470 0.000 0.000 0.227 189 S C 1.903 176.550 174.600 0.077 0.000 1.026 189 S CA 0.470 58.650 58.200 -0.034 0.000 0.981 189 S CB -0.378 62.845 63.200 0.038 0.000 0.818 189 S HN 0.282 nan 8.310 nan 0.000 0.472 190 L N 2.123 123.401 121.223 0.091 0.000 2.056 190 L HA -0.049 4.291 4.340 0.000 0.000 0.207 190 L C 2.335 179.265 176.870 0.101 0.000 1.078 190 L CA 1.837 56.756 54.840 0.131 0.000 0.749 190 L CB -0.903 41.197 42.059 0.068 0.000 0.901 190 L HN 0.323 nan 8.230 nan 0.000 0.433 191 Q N -0.624 119.198 119.800 0.037 0.000 2.084 191 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 191 Q C 2.116 178.110 176.000 -0.009 0.000 0.978 191 Q CA 1.773 57.585 55.803 0.016 0.000 0.844 191 Q CB -0.208 28.535 28.738 0.008 0.000 0.898 191 Q HN 0.622 nan 8.270 nan 0.000 0.426 192 A N 0.228 122.995 122.820 -0.088 0.000 1.883 192 A HA -0.183 4.137 4.320 0.000 0.000 0.217 192 A C 1.700 179.170 177.584 -0.190 0.000 1.186 192 A CA 1.535 53.446 52.037 -0.210 0.000 0.624 192 A CB -0.869 17.886 19.000 -0.409 0.000 0.822 192 A HN 0.489 nan 8.150 nan 0.000 0.444 193 F N -0.558 119.397 119.950 0.007 0.000 2.187 193 F HA 0.150 4.677 4.527 0.000 0.000 0.295 193 F C 2.692 178.511 175.800 0.031 0.000 1.091 193 F CA 0.871 58.882 58.000 0.018 0.000 1.308 193 F CB -0.459 38.552 39.000 0.018 0.000 1.030 193 F HN 0.248 nan 8.300 nan 0.000 0.487 194 A N -0.926 122.030 122.820 0.227 0.000 2.044 194 A HA 0.197 4.517 4.320 0.000 0.000 0.213 194 A C 1.956 179.618 177.584 0.131 0.000 1.169 194 A CA 0.786 52.922 52.037 0.165 0.000 0.724 194 A CB -0.380 18.711 19.000 0.152 0.000 0.840 194 A HN 0.348 nan 8.150 nan 0.000 0.463 195 L N -1.265 120.014 121.223 0.093 0.000 2.526 195 L HA 0.157 4.497 4.340 0.000 0.000 0.210 195 L C 0.987 177.887 176.870 0.050 0.000 1.048 195 L CA -0.099 54.788 54.840 0.078 0.000 0.852 195 L CB -0.335 41.755 42.059 0.052 0.000 1.128 195 L HN 0.163 nan 8.230 nan 0.000 0.482 196 E N 1.306 121.518 120.200 0.021 0.000 3.056 196 E HA -0.076 4.274 4.350 0.000 0.000 0.275 196 E C 0.271 176.875 176.600 0.006 0.000 1.468 196 E CA 0.391 56.789 56.400 -0.003 0.000 1.219 196 E CB 0.126 29.797 29.700 -0.048 0.000 1.119 196 E HN 0.255 nan 8.360 nan 0.000 0.710 197 D N -0.483 119.911 120.400 -0.010 0.000 2.349 197 D HA -0.012 4.628 4.640 0.000 0.000 0.214 197 D C 0.915 177.217 176.300 0.003 0.000 1.063 197 D CA -0.000 54.001 54.000 0.002 0.000 0.847 197 D CB 0.118 40.916 40.800 -0.004 0.000 0.933 197 D HN 0.008 nan 8.370 nan 0.000 0.513 198 K N 0.318 120.704 120.400 -0.024 0.000 2.173 198 K HA 0.019 4.339 4.320 0.000 0.000 0.207 198 K C 0.818 177.465 176.600 0.078 0.000 1.046 198 K CA 0.852 57.127 56.287 -0.020 0.000 0.929 198 K CB -0.100 32.300 32.500 -0.166 0.000 0.720 198 K HN 0.303 nan 8.250 nan 0.000 0.453 199 L N 0.769 122.054 121.223 0.104 0.000 2.341 199 L HA 0.408 4.748 4.340 0.000 0.000 0.267 199 L C -2.348 174.561 176.870 0.065 0.000 1.009 199 L CA -2.544 52.364 54.840 0.114 0.000 0.819 199 L CB 2.015 44.170 42.059 0.160 0.000 1.323 199 L HN -0.086 nan 8.230 nan 0.000 0.425 200 P HA 0.152 nan 4.420 nan 0.000 0.278 200 P C 0.245 177.555 177.300 0.018 0.000 1.238 200 P CA -0.305 62.811 63.100 0.027 0.000 0.794 200 P CB 1.430 33.143 31.700 0.021 0.000 0.955 201 S N 2.068 117.773 115.700 0.009 0.000 2.408 201 S HA -0.267 4.203 4.470 0.000 0.000 0.241 201 S C 1.581 176.170 174.600 -0.019 0.000 1.080 201 S CA 2.241 60.440 58.200 -0.002 0.000 1.109 201 S CB -0.699 62.496 63.200 -0.008 0.000 0.966 201 S HN 0.607 nan 8.310 nan 0.000 0.449 202 E N 1.008 121.194 120.200 -0.022 0.000 2.051 202 E HA -0.069 4.281 4.350 0.000 0.000 0.192 202 E C 2.135 178.700 176.600 -0.058 0.000 0.991 202 E CA 1.053 57.429 56.400 -0.041 0.000 0.799 202 E CB -0.141 29.541 29.700 -0.031 0.000 0.748 202 E HN 0.474 nan 8.360 nan 0.000 0.449 203 K N 0.304 120.685 120.400 -0.030 0.000 2.062 203 K HA -0.033 4.287 4.320 0.000 0.000 0.205 203 K C 2.280 178.857 176.600 -0.038 0.000 1.051 203 K CA 0.800 57.068 56.287 -0.031 0.000 0.941 203 K CB -0.089 32.422 32.500 0.019 0.000 0.719 203 K HN -0.030 nan 8.250 nan 0.000 0.440 204 R N 1.315 121.815 120.500 -0.001 0.000 2.091 204 R HA -0.161 4.179 4.340 0.000 0.000 0.238 204 R C 1.672 177.962 176.300 -0.018 0.000 1.136 204 R CA 1.520 57.635 56.100 0.025 0.000 0.959 204 R CB 0.081 30.407 30.300 0.044 0.000 0.856 204 R HN 0.122 nan 8.270 nan 0.000 0.437 205 E N 0.633 120.794 120.200 -0.064 0.000 2.204 205 E HA -0.159 4.191 4.350 0.000 0.000 0.194 205 E C 2.041 178.511 176.600 -0.216 0.000 0.989 205 E CA 0.557 56.892 56.400 -0.107 0.000 0.824 205 E CB -0.170 29.464 29.700 -0.110 0.000 0.756 205 E HN 0.426 nan 8.360 nan 0.000 0.477 206 L N 0.218 121.259 121.223 -0.304 0.000 2.027 206 L HA -0.178 4.162 4.340 0.000 0.000 0.206 206 L C 2.408 178.820 176.870 -0.763 0.000 1.074 206 L CA 0.671 55.113 54.840 -0.663 0.000 0.745 206 L CB -0.254 41.408 42.059 -0.662 0.000 0.898 206 L HN 0.170 nan 8.230 nan 0.000 0.433 207 L N -0.088 120.971 121.223 -0.274 0.000 1.994 207 L HA -0.245 4.095 4.340 0.000 0.000 0.208 207 L C 2.376 179.293 176.870 0.077 0.000 1.071 207 L CA 1.811 56.684 54.840 0.055 0.000 0.745 207 L CB -0.541 41.589 42.059 0.118 0.000 0.892 207 L HN 0.094 nan 8.230 nan 0.000 0.431 208 I N -0.048 120.546 120.570 0.041 0.000 2.208 208 I HA -0.285 3.885 4.170 0.000 0.000 0.245 208 I C 2.234 178.389 176.117 0.063 0.000 1.097 208 I CA 1.332 62.703 61.300 0.118 0.000 1.363 208 I CB -1.596 36.490 38.000 0.143 0.000 1.051 208 I HN 0.342 nan 8.210 nan 0.000 0.413 209 D N 0.028 120.379 120.400 -0.083 0.000 2.104 209 D HA -0.216 4.424 4.640 0.000 0.000 0.194 209 D C 2.201 178.516 176.300 0.025 0.000 0.994 209 D CA 1.073 55.012 54.000 -0.102 0.000 0.830 209 D CB -0.292 40.357 40.800 -0.253 0.000 0.959 209 D HN 0.341 nan 8.370 nan 0.000 0.452 210 W N 1.057 122.370 121.300 0.021 0.000 2.333 210 W HA -0.061 4.599 4.660 0.000 0.000 0.316 210 W C 2.488 179.010 176.519 0.004 0.000 1.215 210 W CA 0.573 57.923 57.345 0.008 0.000 1.278 210 W CB -1.058 28.405 29.460 0.006 0.000 1.154 210 W HN 0.069 nan 8.180 nan 0.000 0.486 211 M N -0.076 119.688 119.600 0.274 0.000 2.229 211 M HA -0.169 4.312 4.480 0.000 0.000 0.264 211 M C 1.985 178.367 176.300 0.137 0.000 1.063 211 M CA 1.501 56.901 55.300 0.168 0.000 1.114 211 M CB -0.618 32.075 32.600 0.156 0.000 1.387 211 M HN -0.111 nan 8.290 nan 0.000 0.420 212 K N 0.204 120.694 120.400 0.150 0.000 2.147 212 K HA -0.080 4.241 4.320 0.000 0.000 0.205 212 K C 1.388 178.042 176.600 0.091 0.000 1.049 212 K CA 0.993 57.361 56.287 0.135 0.000 0.936 212 K CB 0.012 32.579 32.500 0.112 0.000 0.722 212 K HN 0.316 nan 8.250 nan 0.000 0.446 213 R N 1.294 121.846 120.500 0.086 0.000 2.480 213 R HA 0.056 4.396 4.340 0.000 0.000 0.277 213 R C -0.070 176.231 176.300 0.000 0.000 1.008 213 R CA -0.345 55.787 56.100 0.054 0.000 1.090 213 R CB -0.208 30.138 30.300 0.076 0.000 1.234 213 R HN 0.101 nan 8.270 nan 0.000 0.549 214 N N 1.019 119.721 118.700 0.004 0.000 2.458 214 N HA -0.075 4.665 4.740 0.000 0.000 0.258 214 N C 1.051 176.506 175.510 -0.092 0.000 1.219 214 N CA 0.562 53.576 53.050 -0.060 0.000 0.902 214 N CB 1.178 39.655 38.487 -0.017 0.000 1.076 214 N HN 0.069 nan 8.380 nan 0.000 0.455 215 T N -1.684 112.756 114.554 -0.190 0.000 3.040 215 T HA -0.004 4.346 4.350 0.000 0.000 0.250 215 T C 1.225 175.897 174.700 -0.047 0.000 1.058 215 T CA 0.743 62.761 62.100 -0.137 0.000 0.988 215 T CB -0.510 68.209 68.868 -0.249 0.000 0.993 215 T HN 0.562 nan 8.240 nan 0.000 0.519 216 T N -2.071 112.459 114.554 -0.040 0.000 3.069 216 T HA 0.394 4.744 4.350 0.000 0.000 0.252 216 T C 1.558 176.261 174.700 0.004 0.000 1.053 216 T CA 0.243 62.348 62.100 0.009 0.000 0.964 216 T CB 0.051 68.933 68.868 0.023 0.000 1.005 216 T HN 0.376 nan 8.240 nan 0.000 0.532 217 G N 0.543 109.340 108.800 -0.004 0.000 3.774 217 G HA2 0.225 4.185 3.960 0.000 0.000 0.287 217 G HA3 0.225 4.185 3.960 0.000 0.000 0.287 217 G C 0.517 175.418 174.900 0.002 0.000 1.030 217 G CA -0.311 44.785 45.100 -0.006 0.000 0.824 217 G HN 0.268 nan 8.290 nan 0.000 0.518 218 D N 1.576 121.984 120.400 0.012 0.000 2.228 218 D HA -0.111 4.529 4.640 0.000 0.000 0.203 218 D C 2.403 178.710 176.300 0.011 0.000 0.988 218 D CA 1.307 55.317 54.000 0.016 0.000 0.864 218 D CB 0.126 40.941 40.800 0.024 0.000 0.928 218 D HN 0.389 nan 8.370 nan 0.000 0.469 219 A N -0.756 122.071 122.820 0.012 0.000 2.275 219 A HA 0.223 4.543 4.320 0.000 0.000 0.212 219 A C 1.610 179.188 177.584 -0.011 0.000 1.201 219 A CA 0.004 52.047 52.037 0.010 0.000 0.843 219 A CB 0.076 19.095 19.000 0.031 0.000 0.873 219 A HN 0.099 nan 8.150 nan 0.000 0.492 220 L N -1.453 119.755 121.223 -0.024 0.000 2.578 220 L HA 0.318 4.658 4.340 0.000 0.000 0.193 220 L C 1.941 178.780 176.870 -0.051 0.000 1.422 220 L CA -0.256 54.554 54.840 -0.049 0.000 2.947 220 L CB -0.616 41.405 42.059 -0.064 0.000 2.780 220 L HN 0.145 nan 8.230 nan 0.000 1.031 221 I N -0.080 120.460 120.570 -0.050 0.000 2.226 221 I HA -0.257 3.913 4.170 0.000 0.000 0.245 221 I C 2.756 178.849 176.117 -0.040 0.000 1.100 221 I CA 1.350 62.620 61.300 -0.049 0.000 1.374 221 I CB -0.327 37.650 38.000 -0.039 0.000 1.057 221 I HN 0.364 nan 8.210 nan 0.000 0.413 222 R N 0.747 121.238 120.500 -0.016 0.000 2.127 222 R HA -0.147 4.193 4.340 0.000 0.000 0.238 222 R C 2.256 178.541 176.300 -0.024 0.000 1.134 222 R CA 1.464 57.563 56.100 -0.001 0.000 0.975 222 R CB -0.408 29.902 30.300 0.018 0.000 0.865 222 R HN 0.368 nan 8.270 nan 0.000 0.447 223 A N 0.072 122.873 122.820 -0.031 0.000 2.167 223 A HA 0.050 4.370 4.320 0.000 0.000 0.214 223 A C 1.803 179.349 177.584 -0.065 0.000 1.151 223 A CA 1.199 53.214 52.037 -0.037 0.000 0.735 223 A CB -0.031 18.954 19.000 -0.024 0.000 0.802 223 A HN 0.427 nan 8.150 nan 0.000 0.467 224 G N -0.491 108.256 108.800 -0.089 0.000 3.324 224 G HA2 0.405 4.365 3.960 0.000 0.000 0.251 224 G HA3 0.405 4.365 3.960 0.000 0.000 0.251 224 G C 0.311 175.084 174.900 -0.211 0.000 1.072 224 G CA 0.690 45.716 45.100 -0.124 0.000 0.787 224 G HN 0.740 nan 8.290 nan 0.000 0.537 225 V N -2.099 117.667 119.914 -0.246 0.000 2.630 225 V HA 0.728 4.848 4.120 0.000 0.000 0.305 225 V C -2.521 173.278 176.094 -0.492 0.000 1.046 225 V CA -2.778 59.233 62.300 -0.481 0.000 0.934 225 V CB 1.725 33.328 31.823 -0.367 0.000 1.003 225 V HN -0.106 nan 8.190 nan 0.000 0.451 226 P HA 0.207 nan 4.420 nan 0.000 0.271 226 P C -0.389 176.819 177.300 -0.154 0.000 1.233 226 P CA -0.117 62.714 63.100 -0.449 0.000 0.789 226 P CB 0.371 31.803 31.700 -0.446 0.000 0.951 227 E N 0.355 120.569 120.200 0.023 0.000 2.418 227 E HA 0.296 4.647 4.350 0.000 0.000 0.261 227 E C 1.238 177.994 176.600 0.261 0.000 1.070 227 E CA 1.257 57.724 56.400 0.112 0.000 0.931 227 E CB -0.505 29.242 29.700 0.078 0.000 0.954 227 E HN 0.671 nan 8.360 nan 0.000 0.439 228 G N 2.071 111.004 108.800 0.222 0.000 2.179 228 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 228 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 228 G C -0.485 174.589 174.900 0.290 0.000 0.977 228 G CA 0.235 45.467 45.100 0.219 0.000 0.641 228 G HN 0.391 nan 8.290 nan 0.000 0.533 229 W N 1.557 122.893 121.300 0.059 0.000 2.351 229 W HA 0.674 5.334 4.660 0.000 0.000 0.311 229 W C 0.599 177.188 176.519 0.117 0.000 1.168 229 W CA -0.852 56.547 57.345 0.090 0.000 1.200 229 W CB 0.732 30.232 29.460 0.065 0.000 1.221 229 W HN 0.152 nan 8.180 nan 0.000 0.519 230 E N 1.420 121.843 120.200 0.373 0.000 2.301 230 E HA 0.464 4.814 4.350 0.000 0.000 0.275 230 E C -1.081 175.778 176.600 0.432 0.000 1.030 230 E CA -0.393 56.221 56.400 0.357 0.000 0.852 230 E CB 1.296 31.189 29.700 0.322 0.000 1.060 230 E HN 0.156 nan 8.360 nan 0.000 0.401 231 V N 1.923 122.029 119.914 0.321 0.000 2.709 231 V HA 0.614 4.734 4.120 0.000 0.000 0.308 231 V C -0.790 175.442 176.094 0.230 0.000 1.062 231 V CA -0.799 61.642 62.300 0.234 0.000 0.901 231 V CB 1.774 33.682 31.823 0.142 0.000 1.003 231 V HN 0.739 nan 8.190 nan 0.000 0.425 232 A N 3.924 126.854 122.820 0.182 0.000 2.363 232 A HA 0.802 5.122 4.320 0.000 0.000 0.296 232 A C -0.747 176.885 177.584 0.080 0.000 1.237 232 A CA -0.480 51.663 52.037 0.177 0.000 0.773 232 A CB 0.552 19.715 19.000 0.272 0.000 1.153 232 A HN 0.884 nan 8.150 nan 0.000 0.473 233 D N 1.315 121.754 120.400 0.065 0.000 2.592 233 D HA 0.680 5.320 4.640 0.000 0.000 0.263 233 D C -1.050 175.262 176.300 0.020 0.000 1.132 233 D CA -0.660 53.357 54.000 0.029 0.000 0.996 233 D CB 1.846 42.653 40.800 0.010 0.000 1.442 233 D HN 0.168 nan 8.370 nan 0.000 0.486 234 K N 0.402 120.801 120.400 -0.001 0.000 2.565 234 K HA 0.380 4.700 4.320 0.000 0.000 0.249 234 K C -0.869 175.713 176.600 -0.030 0.000 0.958 234 K CA -0.365 55.914 56.287 -0.013 0.000 0.806 234 K CB 1.414 33.906 32.500 -0.013 0.000 1.194 234 K HN 0.612 nan 8.250 nan 0.000 0.434 235 T N -0.119 114.412 114.554 -0.038 0.000 2.881 235 T HA 0.876 5.226 4.350 0.000 0.000 0.278 235 T C 0.320 174.981 174.700 -0.065 0.000 0.982 235 T CA -0.585 61.477 62.100 -0.062 0.000 0.989 235 T CB 1.590 70.417 68.868 -0.069 0.000 1.058 235 T HN 0.588 nan 8.240 nan 0.000 0.529 236 G N -1.017 107.725 108.800 -0.098 0.000 2.720 236 G HA2 0.715 4.676 3.960 0.000 0.000 0.295 236 G HA3 0.715 4.676 3.960 0.000 0.000 0.295 236 G C -1.665 173.144 174.900 -0.152 0.000 1.437 236 G CA -0.603 44.449 45.100 -0.081 0.000 0.886 236 G HN 1.135 nan 8.290 nan 0.000 0.509 237 A N -0.204 122.547 122.820 -0.115 0.000 2.459 237 A HA 0.982 5.302 4.320 0.000 0.000 0.296 237 A C -0.003 177.576 177.584 -0.009 0.000 1.039 237 A CA 0.098 52.052 52.037 -0.138 0.000 0.698 237 A CB 1.772 20.679 19.000 -0.155 0.000 1.261 237 A HN 2.048 nan 8.150 nan 0.000 0.405 241 Y N 0.163 120.492 120.300 0.048 0.000 3.825 241 Y HA -0.104 4.446 4.550 0.000 0.000 0.221 241 Y C 1.520 177.472 175.900 0.087 0.000 1.195 241 Y CA 1.801 59.933 58.100 0.052 0.000 1.699 241 Y CB -1.698 36.782 38.460 0.033 0.000 1.531 241 Y HN 2.336 nan 8.280 nan 0.000 0.640 242 G N 0.143 109.056 108.800 0.188 0.000 2.305 242 G HA2 -0.294 3.666 3.960 0.000 0.000 0.287 242 G HA3 -0.294 3.666 3.960 0.000 0.000 0.287 242 G C 0.147 175.189 174.900 0.236 0.000 1.036 242 G CA 0.455 45.696 45.100 0.234 0.000 0.887 242 G HN 0.561 nan 8.290 nan 0.000 0.505 243 T N 0.061 114.731 114.554 0.193 0.000 2.814 243 T HA 0.518 4.868 4.350 0.000 0.000 0.297 243 T C 0.436 175.114 174.700 -0.037 0.000 0.956 243 T CA 0.184 62.355 62.100 0.118 0.000 1.123 243 T CB 1.285 70.228 68.868 0.125 0.000 0.902 243 T HN 0.512 nan 8.240 nan 0.000 0.528 244 R N 3.523 123.947 120.500 -0.126 0.000 2.502 244 R HA 0.427 4.767 4.340 0.000 0.000 0.298 244 R C -1.137 175.022 176.300 -0.234 0.000 1.018 244 R CA -0.643 55.251 56.100 -0.344 0.000 0.899 244 R CB 0.357 30.363 30.300 -0.488 0.000 1.181 244 R HN 0.532 nan 8.270 nan 0.000 0.444 245 N N 1.728 120.302 118.700 -0.210 0.000 2.469 245 N HA 0.472 5.212 4.740 0.000 0.000 0.286 245 N C -1.619 173.806 175.510 -0.141 0.000 1.275 245 N CA -0.683 52.267 53.050 -0.167 0.000 0.790 245 N CB 1.949 40.369 38.487 -0.112 0.000 1.446 245 N HN 0.496 nan 8.380 nan 0.000 0.501 246 D N 0.318 120.648 120.400 -0.117 0.000 2.871 246 D HA 0.392 5.032 4.640 0.000 0.000 0.209 246 D C -1.285 174.975 176.300 -0.068 0.000 1.292 246 D CA -0.450 53.498 54.000 -0.086 0.000 0.869 246 D CB 1.067 41.815 40.800 -0.088 0.000 1.663 246 D HN 0.503 nan 8.370 nan 0.000 0.557 247 I N 0.121 120.664 120.570 -0.044 0.000 2.545 247 I HA 1.021 5.191 4.170 0.000 0.000 0.292 247 I C -0.864 175.241 176.117 -0.021 0.000 1.040 247 I CA -0.777 60.505 61.300 -0.029 0.000 1.068 247 I CB 1.963 39.953 38.000 -0.017 0.000 1.251 247 I HN 0.439 nan 8.210 nan 0.000 0.424 248 A N 4.994 127.799 122.820 -0.026 0.000 2.599 248 A HA 0.844 5.164 4.320 0.000 0.000 0.290 248 A C -1.752 175.777 177.584 -0.091 0.000 1.101 248 A CA -0.557 51.458 52.037 -0.037 0.000 0.674 248 A CB 1.546 20.530 19.000 -0.027 0.000 1.277 248 A HN 0.589 nan 8.150 nan 0.000 0.419 249 I N 1.369 121.837 120.570 -0.170 0.000 2.389 249 I HA 0.496 4.666 4.170 0.000 0.000 0.288 249 I C -0.184 175.593 176.117 -0.567 0.000 0.999 249 I CA -0.303 60.753 61.300 -0.406 0.000 1.129 249 I CB 1.480 39.158 38.000 -0.537 0.000 1.288 249 I HN 0.593 nan 8.210 nan 0.000 0.444 250 I N 1.848 122.120 120.570 -0.496 0.000 2.530 250 I HA 0.598 4.768 4.170 0.000 0.000 0.297 250 I C -1.499 174.378 176.117 -0.400 0.000 1.011 250 I CA -0.602 60.552 61.300 -0.243 0.000 1.107 250 I CB 2.274 40.343 38.000 0.116 0.000 1.285 250 I HN 0.414 nan 8.210 nan 0.000 0.436 251 W N 5.004 126.322 121.300 0.030 0.000 2.475 251 W HA 0.440 5.100 4.660 0.000 0.000 0.320 251 W C -2.693 173.564 176.519 -0.436 0.000 1.022 251 W CA -1.663 55.590 57.345 -0.152 0.000 1.240 251 W CB 1.847 31.247 29.460 -0.101 0.000 1.328 251 W HN 0.302 nan 8.180 nan 0.000 0.439 255 K N 0.643 120.941 120.400 -0.169 0.000 2.687 255 K HA 0.699 5.019 4.320 0.000 0.000 0.249 255 K C -0.552 175.980 176.600 -0.114 0.000 0.994 255 K CA -0.346 55.877 56.287 -0.108 0.000 0.913 255 K CB 1.903 34.361 32.500 -0.069 0.000 1.202 255 K HN 0.237 nan 8.250 nan 0.000 0.460 256 G N 1.675 110.424 108.800 -0.085 0.000 2.336 256 G HA2 0.067 4.027 3.960 0.000 0.000 0.300 256 G HA3 0.067 4.027 3.960 0.000 0.000 0.300 256 G C -1.844 173.046 174.900 -0.017 0.000 1.375 256 G CA -0.963 44.095 45.100 -0.069 0.000 0.885 256 G HN 0.481 nan 8.290 nan 0.000 0.599 257 D N 1.614 122.006 120.400 -0.012 0.000 2.399 257 D HA 0.311 4.951 4.640 0.000 0.000 0.241 257 D C -1.732 174.555 176.300 -0.020 0.000 1.133 257 D CA -0.217 53.796 54.000 0.021 0.000 0.890 257 D CB 1.483 42.285 40.800 0.004 0.000 1.201 257 D HN 0.219 nan 8.370 nan 0.000 0.432 258 P HA 0.007 nan 4.420 nan 0.000 0.269 258 P C -0.515 176.638 177.300 -0.245 0.000 1.209 258 P CA -0.192 62.712 63.100 -0.326 0.000 0.776 258 P CB 0.833 32.282 31.700 -0.419 0.000 0.876 259 V N 3.238 122.979 119.914 -0.288 0.000 2.459 259 V HA 0.206 4.326 4.120 0.000 0.000 0.295 259 V C 0.394 176.386 176.094 -0.170 0.000 1.029 259 V CA -0.769 61.442 62.300 -0.148 0.000 0.874 259 V CB 2.001 33.803 31.823 -0.034 0.000 0.985 259 V HN 0.270 nan 8.190 nan 0.000 0.438 260 V N 6.195 126.050 119.914 -0.099 0.000 2.407 260 V HA 0.573 4.693 4.120 0.000 0.000 0.278 260 V C -0.332 175.752 176.094 -0.016 0.000 1.037 260 V CA -0.430 61.837 62.300 -0.055 0.000 0.900 260 V CB 1.360 33.197 31.823 0.023 0.000 0.983 260 V HN 0.660 nan 8.190 nan 0.000 0.459 261 L N 4.653 125.868 121.223 -0.015 0.000 2.455 261 L HA 0.950 5.290 4.340 0.000 0.000 0.264 261 L C -0.490 176.384 176.870 0.007 0.000 0.968 261 L CA -0.381 54.456 54.840 -0.005 0.000 0.827 261 L CB 1.983 44.021 42.059 -0.035 0.000 1.317 261 L HN 0.735 nan 8.230 nan 0.000 0.407 262 A N 4.445 127.279 122.820 0.023 0.000 2.353 262 A HA 0.802 5.122 4.320 0.000 0.000 0.299 262 A C -1.614 175.930 177.584 -0.068 0.000 1.089 262 A CA -0.511 51.520 52.037 -0.010 0.000 0.736 262 A CB 1.604 20.619 19.000 0.025 0.000 1.195 262 A HN 0.567 nan 8.150 nan 0.000 0.447 263 V N 4.226 124.070 119.914 -0.115 0.000 2.407 263 V HA 0.482 4.602 4.120 0.000 0.000 0.291 263 V C -0.344 175.602 176.094 -0.247 0.000 1.018 263 V CA -0.226 61.968 62.300 -0.177 0.000 0.842 263 V CB 1.002 32.735 31.823 -0.150 0.000 0.996 263 V HN 0.786 nan 8.190 nan 0.000 0.426 264 L N 4.232 125.215 121.223 -0.399 0.000 2.333 264 L HA 0.941 5.281 4.340 0.000 0.000 0.269 264 L C -0.033 176.404 176.870 -0.721 0.000 1.010 264 L CA -0.392 54.076 54.840 -0.619 0.000 0.818 264 L CB 2.348 43.817 42.059 -0.983 0.000 1.306 264 L HN 0.781 nan 8.230 nan 0.000 0.430 265 S N 0.332 115.744 115.700 -0.479 0.000 2.547 265 S HA 0.873 5.343 4.470 0.000 0.000 0.270 265 S C -0.901 173.804 174.600 0.175 0.000 1.150 265 S CA -0.533 57.594 58.200 -0.121 0.000 0.850 265 S CB 2.083 65.240 63.200 -0.072 0.000 1.118 265 S HN 0.811 nan 8.310 nan 0.000 0.461 266 S N 0.905 116.807 115.700 0.337 0.000 2.615 266 S HA 0.821 5.291 4.470 0.000 0.000 0.269 266 S C -1.307 173.433 174.600 0.234 0.000 1.161 266 S CA -1.182 57.197 58.200 0.297 0.000 0.817 266 S CB 1.479 64.875 63.200 0.325 0.000 1.131 266 S HN 1.003 nan 8.310 nan 0.000 0.467 267 R N -0.050 120.583 120.500 0.222 0.000 2.867 267 R HA 0.494 4.834 4.340 0.000 0.000 0.268 267 R C -0.303 176.142 176.300 0.241 0.000 1.014 267 R CA -0.534 55.683 56.100 0.194 0.000 0.946 267 R CB 0.997 31.397 30.300 0.168 0.000 1.208 267 R HN 0.843 nan 8.270 nan 0.000 0.477 268 D N -0.136 120.383 120.400 0.199 0.000 2.289 268 D HA -0.084 4.556 4.640 0.000 0.000 0.207 268 D C 0.135 176.608 176.300 0.289 0.000 0.966 268 D CA 0.623 54.778 54.000 0.258 0.000 0.868 268 D CB 0.247 41.132 40.800 0.142 0.000 0.943 268 D HN 0.152 nan 8.370 nan 0.000 0.514 269 K N 1.310 121.768 120.400 0.096 0.000 2.316 269 K HA 0.036 4.357 4.320 0.000 0.000 0.289 269 K C 1.116 177.474 176.600 -0.403 0.000 1.070 269 K CA -0.421 55.814 56.287 -0.086 0.000 0.928 269 K CB 0.779 33.249 32.500 -0.049 0.000 1.039 269 K HN -0.064 nan 8.250 nan 0.000 0.480 270 K N 2.995 122.840 120.400 -0.925 0.000 2.144 270 K HA -0.211 4.109 4.320 0.000 0.000 0.209 270 K C 0.217 176.473 176.600 -0.573 0.000 1.047 270 K CA 2.447 57.843 56.287 -1.485 0.000 0.927 270 K CB 0.095 32.001 32.500 -0.989 0.000 0.716 270 K HN 0.738 nan 8.250 nan 0.000 0.454 271 D N -0.686 119.528 120.400 -0.311 0.000 2.463 271 D HA 0.184 4.824 4.640 0.000 0.000 0.224 271 D C -0.202 176.041 176.300 -0.095 0.000 1.174 271 D CA -0.292 53.616 54.000 -0.154 0.000 0.829 271 D CB 0.437 41.171 40.800 -0.111 0.000 0.993 271 D HN 0.268 nan 8.370 nan 0.000 0.497 272 A N 1.511 124.277 122.820 -0.090 0.000 2.483 272 A HA 0.355 4.675 4.320 0.000 0.000 0.238 272 A C 0.839 178.426 177.584 0.005 0.000 1.070 272 A CA -0.393 51.633 52.037 -0.019 0.000 0.770 272 A CB 0.411 19.427 19.000 0.027 0.000 1.008 272 A HN 0.260 nan 8.150 nan 0.000 0.497 273 K N 1.625 122.022 120.400 -0.004 0.000 2.110 273 K HA 0.454 4.774 4.320 0.000 0.000 0.263 273 K C -0.880 175.728 176.600 0.014 0.000 0.975 273 K CA -0.374 55.877 56.287 -0.059 0.000 0.895 273 K CB 0.775 33.213 32.500 -0.104 0.000 1.060 273 K HN 0.648 nan 8.250 nan 0.000 0.448 274 Y N -1.208 119.116 120.300 0.040 0.000 2.453 274 Y HA 0.589 5.140 4.550 0.000 0.000 0.326 274 Y C -0.689 175.239 175.900 0.046 0.000 1.186 274 Y CA -1.409 56.718 58.100 0.044 0.000 1.200 274 Y CB 1.208 39.683 38.460 0.025 0.000 1.247 274 Y HN 0.574 nan 8.280 nan 0.000 0.482 275 D N 1.751 122.343 120.400 0.321 0.000 2.549 275 D HA 0.178 4.818 4.640 0.000 0.000 0.251 275 D C -0.175 176.219 176.300 0.156 0.000 1.153 275 D CA -0.293 53.844 54.000 0.229 0.000 0.861 275 D CB 1.313 42.271 40.800 0.264 0.000 1.207 275 D HN 0.727 nan 8.370 nan 0.000 0.543 276 D N 2.547 123.059 120.400 0.185 0.000 2.190 276 D HA -0.162 4.478 4.640 0.000 0.000 0.200 276 D C 1.443 177.716 176.300 -0.045 0.000 0.992 276 D CA 0.956 54.992 54.000 0.059 0.000 0.854 276 D CB 0.371 41.220 40.800 0.081 0.000 0.936 276 D HN 0.478 nan 8.370 nan 0.000 0.462 277 K N 0.077 120.462 120.400 -0.025 0.000 2.281 277 K HA -0.144 4.176 4.320 0.000 0.000 0.203 277 K C 1.985 178.380 176.600 -0.342 0.000 1.046 277 K CA 0.244 56.491 56.287 -0.066 0.000 0.938 277 K CB -0.087 32.489 32.500 0.126 0.000 0.737 277 K HN 0.085 nan 8.250 nan 0.000 0.458 278 L N 0.881 121.708 121.223 -0.661 0.000 2.056 278 L HA -0.134 4.206 4.340 0.000 0.000 0.207 278 L C 1.735 178.366 176.870 -0.398 0.000 1.078 278 L CA 1.573 55.848 54.840 -0.942 0.000 0.749 278 L CB -0.199 41.347 42.059 -0.855 0.000 0.901 278 L HN -0.015 nan 8.230 nan 0.000 0.433 279 I N 0.357 120.772 120.570 -0.258 0.000 2.252 279 I HA -0.155 4.015 4.170 0.000 0.000 0.245 279 I C 2.663 178.705 176.117 -0.126 0.000 1.102 279 I CA 1.434 62.633 61.300 -0.169 0.000 1.385 279 I CB -1.275 36.638 38.000 -0.145 0.000 1.064 279 I HN 0.301 nan 8.210 nan 0.000 0.414 280 A N 0.033 122.784 122.820 -0.115 0.000 1.902 280 A HA -0.183 4.137 4.320 0.000 0.000 0.217 280 A C 2.241 179.779 177.584 -0.077 0.000 1.181 280 A CA 1.574 53.562 52.037 -0.082 0.000 0.623 280 A CB -0.467 18.498 19.000 -0.058 0.000 0.818 280 A HN 0.364 nan 8.150 nan 0.000 0.443 281 E N -0.132 120.016 120.200 -0.086 0.000 2.107 281 E HA -0.060 4.290 4.350 0.000 0.000 0.191 281 E C 2.345 178.928 176.600 -0.029 0.000 0.982 281 E CA 1.149 57.519 56.400 -0.050 0.000 0.809 281 E CB -0.648 29.041 29.700 -0.018 0.000 0.756 281 E HN 0.566 nan 8.360 nan 0.000 0.459 282 A N 0.859 123.667 122.820 -0.020 0.000 1.933 282 A HA -0.156 4.164 4.320 0.000 0.000 0.218 282 A C 2.429 180.081 177.584 0.113 0.000 1.175 282 A CA 2.029 54.133 52.037 0.113 0.000 0.628 282 A CB -0.873 18.151 19.000 0.040 0.000 0.814 282 A HN 0.233 nan 8.150 nan 0.000 0.444 283 T N 0.016 114.569 114.554 -0.001 0.000 2.746 283 T HA -0.136 4.214 4.350 0.000 0.000 0.267 283 T C 1.904 176.565 174.700 -0.065 0.000 1.039 283 T CA 1.691 63.770 62.100 -0.035 0.000 1.142 283 T CB -0.193 68.629 68.868 -0.077 0.000 0.866 283 T HN 0.552 nan 8.240 nan 0.000 0.444 284 K N 0.556 120.908 120.400 -0.080 0.000 2.032 284 K HA -0.075 4.245 4.320 0.000 0.000 0.209 284 K C 2.335 178.871 176.600 -0.107 0.000 1.048 284 K CA 1.100 57.320 56.287 -0.112 0.000 0.927 284 K CB -0.504 31.939 32.500 -0.095 0.000 0.712 284 K HN 0.159 nan 8.250 nan 0.000 0.441 285 V N 1.036 120.892 119.914 -0.097 0.000 2.287 285 V HA -0.243 3.877 4.120 0.000 0.000 0.248 285 V C 2.310 178.338 176.094 -0.110 0.000 1.053 285 V CA 1.583 63.768 62.300 -0.192 0.000 1.027 285 V CB -0.429 31.124 31.823 -0.449 0.000 0.646 285 V HN 0.097 nan 8.190 nan 0.000 0.447 286 V N -0.322 119.617 119.914 0.042 0.000 2.255 286 V HA -0.255 3.865 4.120 0.000 0.000 0.247 286 V C 2.435 178.526 176.094 -0.004 0.000 1.051 286 V CA 2.107 64.454 62.300 0.079 0.000 1.018 286 V CB -0.495 31.379 31.823 0.085 0.000 0.641 286 V HN 0.395 nan 8.190 nan 0.000 0.445 287 V N -0.278 119.600 119.914 -0.060 0.000 2.233 287 V HA -0.312 3.808 4.120 0.000 0.000 0.247 287 V C 2.498 178.560 176.094 -0.053 0.000 1.050 287 V CA 2.446 64.687 62.300 -0.098 0.000 1.010 287 V CB -0.698 30.953 31.823 -0.288 0.000 0.637 287 V HN 0.467 nan 8.190 nan 0.000 0.444 288 K N 0.521 120.873 120.400 -0.079 0.000 2.103 288 K HA -0.119 4.201 4.320 0.000 0.000 0.207 288 K C 2.065 178.641 176.600 -0.039 0.000 1.048 288 K CA 1.697 57.949 56.287 -0.059 0.000 0.930 288 K CB -0.819 31.631 32.500 -0.083 0.000 0.716 288 K HN 0.447 nan 8.250 nan 0.000 0.444 289 A N 0.288 123.079 122.820 -0.049 0.000 1.902 289 A HA -0.111 4.210 4.320 0.000 0.000 0.217 289 A C 2.169 179.751 177.584 -0.003 0.000 1.181 289 A CA 1.536 53.552 52.037 -0.034 0.000 0.623 289 A CB -0.573 18.408 19.000 -0.032 0.000 0.818 289 A HN 0.270 nan 8.150 nan 0.000 0.443 290 L N -1.355 119.877 121.223 0.015 0.000 1.971 290 L HA 0.154 4.495 4.340 0.000 0.000 0.208 290 L C 1.426 178.327 176.870 0.051 0.000 1.083 290 L CA 1.218 56.078 54.840 0.034 0.000 0.753 290 L CB -0.730 41.363 42.059 0.056 0.000 0.893 290 L HN 0.754 nan 8.230 nan 0.000 0.436 291 N N 0.000 118.752 118.700 0.087 0.000 1.763 291 N HA 0.000 4.740 4.740 0.000 0.000 0.220 291 N CA 0.000 nan 53.050 nan 0.000 0.885 291 N CB 0.000 nan 38.487 nan 0.000 1.341 291 N HN 0.000 nan 8.380 nan 0.000 0.667