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 3p97_1_A DATA FIRST_RESID 7 DATA SEQUENCE ETLGEKWKKK LNQLSRKEFD LYKKSGITEV DRTEAKEGLK RGETTHHAVS DATA SEQUENCE RGSAKLQWFV ERNMVIPEGR VIDLGCGRGG WSYYCAGLKK VTEVRGYTKG DATA SEQUENCE GPGHEEPVPM STYGWNIVKL MSGKDVFYLP PEKCDTLLCD IGESSPSPTV DATA SEQUENCE EESRTIRVLK MVEPWLKNNQ FCIKVLNPYM PTVIEHLERL QRKHGGMLVR DATA SEQUENCE NPLSRNSTHE MYWISNGTGN IVSSVNMVSR LLLNRFTMTH RRPTIEKDVD DATA SEQUENCE LGAGTR 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.634 176.600 0.056 0.000 1.382 7 E CA 0.000 56.431 56.400 0.051 0.000 0.976 7 E CB 0.000 29.725 29.700 0.041 0.000 0.812 8 T N 1.273 115.873 114.554 0.077 0.000 2.860 8 T HA 0.241 4.592 4.350 0.001 0.000 0.299 8 T C 1.644 176.373 174.700 0.048 0.000 1.045 8 T CA -0.584 61.560 62.100 0.075 0.000 1.071 8 T CB 0.650 69.593 68.868 0.125 0.000 0.985 8 T HN 0.554 nan 8.240 nan 0.000 0.537 9 L N 1.596 122.845 121.223 0.043 0.000 2.043 9 L HA -0.041 4.300 4.340 0.001 0.000 0.212 9 L C 3.035 179.911 176.870 0.009 0.000 1.075 9 L CA 1.846 56.713 54.840 0.045 0.000 0.752 9 L CB -1.206 40.888 42.059 0.057 0.000 0.891 9 L HN 1.024 nan 8.230 nan 0.000 0.432 10 G N -0.582 108.131 108.800 -0.145 0.000 2.440 10 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 10 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 10 G C 1.415 175.964 174.900 -0.585 0.000 1.154 10 G CA 0.748 45.448 45.100 -0.667 0.000 0.767 10 G HN 0.435 nan 8.290 nan 0.000 0.552 11 E N 0.303 120.384 120.200 -0.198 0.000 2.153 11 E HA -0.079 4.271 4.350 0.001 0.000 0.194 11 E C 2.525 179.156 176.600 0.051 0.000 0.988 11 E CA 0.902 57.334 56.400 0.053 0.000 0.811 11 E CB -0.028 29.759 29.700 0.145 0.000 0.746 11 E HN 0.419 nan 8.360 nan 0.000 0.466 12 K N 0.078 120.510 120.400 0.054 0.000 2.057 12 K HA -0.182 4.138 4.320 0.001 0.000 0.206 12 K C 1.827 178.485 176.600 0.097 0.000 1.050 12 K CA 1.380 57.702 56.287 0.058 0.000 0.935 12 K CB -0.303 32.236 32.500 0.065 0.000 0.715 12 K HN 0.225 nan 8.250 nan 0.000 0.439 13 W N 2.904 124.209 121.300 0.009 0.000 2.338 13 W HA -0.269 4.391 4.660 0.000 0.000 0.304 13 W C 2.048 178.650 176.519 0.138 0.000 1.212 13 W CA 1.778 59.215 57.345 0.153 0.000 1.264 13 W CB -0.051 29.492 29.460 0.138 0.000 1.142 13 W HN -0.108 nan 8.180 nan 0.000 0.512 14 K N 0.938 121.305 120.400 -0.056 0.000 2.001 14 K HA -0.149 4.171 4.320 0.001 0.000 0.208 14 K C 1.986 178.442 176.600 -0.240 0.000 1.048 14 K CA 2.299 58.407 56.287 -0.299 0.000 0.932 14 K CB -0.606 31.947 32.500 0.089 0.000 0.715 14 K HN 0.076 nan 8.250 nan 0.000 0.437 15 K N 0.115 120.440 120.400 -0.124 0.000 2.261 15 K HA -0.396 3.924 4.320 0.001 0.000 0.198 15 K C 1.917 178.375 176.600 -0.236 0.000 0.749 15 K CA 2.797 59.000 56.287 -0.141 0.000 1.080 15 K CB -0.841 31.608 32.500 -0.085 0.000 1.044 15 K HN 0.196 nan 8.250 nan 0.000 0.617 16 K N 0.387 120.583 120.400 -0.340 0.000 2.025 16 K HA -0.119 4.201 4.320 0.001 0.000 0.207 16 K C 2.284 178.541 176.600 -0.572 0.000 1.049 16 K CA 1.330 57.272 56.287 -0.575 0.000 0.933 16 K CB -0.281 31.623 32.500 -0.993 0.000 0.714 16 K HN 0.121 nan 8.250 nan 0.000 0.438 17 L N 2.230 123.169 121.223 -0.473 0.000 2.013 17 L HA -0.233 4.107 4.340 0.001 0.000 0.212 17 L C 1.572 178.365 176.870 -0.128 0.000 1.073 17 L CA 1.805 56.498 54.840 -0.245 0.000 0.753 17 L CB -0.543 41.236 42.059 -0.466 0.000 0.890 17 L HN 0.166 nan 8.230 nan 0.000 0.432 18 N N -0.579 118.012 118.700 -0.180 0.000 2.309 18 N HA -0.166 4.574 4.740 0.001 0.000 0.182 18 N C 1.757 177.196 175.510 -0.118 0.000 1.018 18 N CA 1.075 54.050 53.050 -0.126 0.000 0.876 18 N CB -0.166 38.252 38.487 -0.115 0.000 0.972 18 N HN 0.595 nan 8.380 nan 0.000 0.434 19 Q N -0.034 119.675 119.800 -0.152 0.000 2.378 19 Q HA 0.108 4.448 4.340 0.001 0.000 0.205 19 Q C 0.188 176.124 176.000 -0.106 0.000 0.954 19 Q CA 0.184 55.904 55.803 -0.137 0.000 0.901 19 Q CB 0.209 28.840 28.738 -0.177 0.000 0.981 19 Q HN 0.336 nan 8.270 nan 0.000 0.483 20 L N 2.047 123.220 121.223 -0.083 0.000 2.456 20 L HA 0.034 4.374 4.340 0.001 0.000 0.272 20 L C 0.778 177.659 176.870 0.019 0.000 1.189 20 L CA -0.538 54.300 54.840 -0.005 0.000 0.846 20 L CB 0.380 42.505 42.059 0.110 0.000 1.111 20 L HN 0.149 nan 8.230 nan 0.000 0.475 21 S N 2.778 118.494 115.700 0.027 0.000 2.580 21 S HA 0.053 4.524 4.470 0.001 0.000 0.266 21 S C 1.092 175.738 174.600 0.076 0.000 1.354 21 S CA -0.391 57.825 58.200 0.027 0.000 1.008 21 S CB 0.935 64.149 63.200 0.024 0.000 0.898 21 S HN 0.730 nan 8.310 nan 0.000 0.555 22 R N 1.114 121.639 120.500 0.042 0.000 2.105 22 R HA -0.153 4.187 4.340 0.001 0.000 0.239 22 R C 2.351 178.741 176.300 0.150 0.000 1.135 22 R CA 1.905 58.050 56.100 0.077 0.000 0.967 22 R CB -0.394 29.918 30.300 0.018 0.000 0.861 22 R HN 0.862 nan 8.270 nan 0.000 0.442 23 K N 0.612 121.070 120.400 0.096 0.000 1.991 23 K HA -0.203 4.117 4.320 0.001 0.000 0.212 23 K C 1.775 178.445 176.600 0.116 0.000 1.049 23 K CA 2.094 58.433 56.287 0.086 0.000 0.932 23 K CB -0.064 32.465 32.500 0.050 0.000 0.717 23 K HN 0.268 nan 8.250 nan 0.000 0.441 24 E N -0.311 119.965 120.200 0.127 0.000 2.085 24 E HA -0.223 4.128 4.350 0.001 0.000 0.194 24 E C 1.895 178.640 176.600 0.240 0.000 0.994 24 E CA 1.516 58.009 56.400 0.155 0.000 0.801 24 E CB -0.247 29.526 29.700 0.122 0.000 0.743 24 E HN 0.348 nan 8.360 nan 0.000 0.453 25 F N 2.189 122.207 119.950 0.113 0.000 2.102 25 F HA -0.220 4.307 4.527 0.000 0.000 0.298 25 F C 1.772 177.678 175.800 0.177 0.000 1.105 25 F CA 1.629 59.727 58.000 0.165 0.000 1.239 25 F CB 0.021 39.080 39.000 0.099 0.000 0.991 25 F HN -0.104 nan 8.300 nan 0.000 0.474 26 D N 0.424 120.985 120.400 0.267 0.000 2.178 26 D HA -0.144 4.496 4.640 0.001 0.000 0.201 26 D C 2.366 178.680 176.300 0.023 0.000 0.980 26 D CA 1.308 55.385 54.000 0.128 0.000 0.842 26 D CB -0.327 40.554 40.800 0.136 0.000 0.948 26 D HN 0.348 nan 8.370 nan 0.000 0.472 27 L N -0.655 120.596 121.223 0.048 0.000 2.131 27 L HA -0.107 4.234 4.340 0.001 0.000 0.206 27 L C 2.348 179.336 176.870 0.195 0.000 1.087 27 L CA 0.576 55.433 54.840 0.029 0.000 0.767 27 L CB -0.335 41.732 42.059 0.013 0.000 0.917 27 L HN 0.041 nan 8.230 nan 0.000 0.441 28 Y N 1.743 122.056 120.300 0.023 0.000 2.242 28 Y HA -0.285 4.265 4.550 0.000 0.000 0.291 28 Y C 2.612 178.440 175.900 -0.120 0.000 1.137 28 Y CA 1.807 59.893 58.100 -0.024 0.000 1.181 28 Y CB -0.034 38.420 38.460 -0.009 0.000 0.989 28 Y HN 0.126 nan 8.280 nan 0.000 0.527 29 K N 0.124 120.339 120.400 -0.310 0.000 2.209 29 K HA -0.127 4.193 4.320 0.001 0.000 0.204 29 K C 1.230 177.640 176.600 -0.317 0.000 1.048 29 K CA 1.751 57.783 56.287 -0.425 0.000 0.940 29 K CB -0.215 32.014 32.500 -0.452 0.000 0.729 29 K HN 0.279 nan 8.250 nan 0.000 0.451 30 K N 1.219 121.509 120.400 -0.184 0.000 2.387 30 K HA 0.108 4.429 4.320 0.001 0.000 0.203 30 K C -0.143 176.344 176.600 -0.189 0.000 1.030 30 K CA -0.168 56.044 56.287 -0.125 0.000 1.099 30 K CB 1.104 33.605 32.500 0.001 0.000 0.863 30 K HN 0.015 nan 8.250 nan 0.000 0.529 31 S N 0.666 116.199 115.700 -0.279 0.000 2.466 31 S HA 0.211 4.682 4.470 0.001 0.000 0.286 31 S C 1.157 175.554 174.600 -0.339 0.000 1.221 31 S CA 0.870 58.835 58.200 -0.393 0.000 1.091 31 S CB -0.075 62.963 63.200 -0.270 0.000 0.956 31 S HN 0.653 nan 8.310 nan 0.000 0.501 32 G N 4.106 112.717 108.800 -0.315 0.000 2.162 32 G HA2 -0.268 3.692 3.960 0.001 0.000 0.260 32 G HA3 -0.268 3.692 3.960 0.001 0.000 0.260 32 G C 0.294 175.074 174.900 -0.199 0.000 0.976 32 G CA 0.491 45.456 45.100 -0.225 0.000 0.655 32 G HN 1.158 nan 8.290 nan 0.000 0.533 33 I N -1.568 118.876 120.570 -0.210 0.000 3.322 33 I HA 0.747 4.917 4.170 0.001 0.000 0.296 33 I C 0.390 176.414 176.117 -0.156 0.000 1.101 33 I CA -0.405 60.781 61.300 -0.190 0.000 1.166 33 I CB 0.887 38.771 38.000 -0.193 0.000 1.475 33 I HN 0.000 nan 8.210 nan 0.000 0.665 34 T N 1.988 116.444 114.554 -0.163 0.000 2.859 34 T HA 0.483 4.834 4.350 0.001 0.000 0.281 34 T C -0.676 173.950 174.700 -0.123 0.000 1.005 34 T CA -0.522 61.498 62.100 -0.134 0.000 1.025 34 T CB 1.140 69.917 68.868 -0.151 0.000 0.977 34 T HN 0.829 nan 8.240 nan 0.000 0.458 35 E N 0.188 120.337 120.200 -0.084 0.000 2.366 35 E HA 0.584 4.935 4.350 0.001 0.000 0.278 35 E C -0.879 175.698 176.600 -0.040 0.000 0.923 35 E CA -1.206 55.156 56.400 -0.063 0.000 0.761 35 E CB 1.479 31.150 29.700 -0.049 0.000 1.231 35 E HN 0.444 nan 8.360 nan 0.000 0.443 36 V N -0.214 119.683 119.914 -0.029 0.000 2.732 36 V HA 0.333 4.453 4.120 0.001 0.000 0.297 36 V C 0.056 176.148 176.094 -0.004 0.000 1.060 36 V CA -0.655 61.638 62.300 -0.012 0.000 1.038 36 V CB 1.394 33.215 31.823 -0.003 0.000 1.003 36 V HN 0.824 nan 8.190 nan 0.000 0.481 37 D N 3.310 123.710 120.400 0.001 0.000 2.359 37 D HA 0.178 4.819 4.640 0.001 0.000 0.250 37 D C 1.009 177.314 176.300 0.009 0.000 1.264 37 D CA -0.128 53.874 54.000 0.004 0.000 0.911 37 D CB 0.692 41.495 40.800 0.004 0.000 1.056 37 D HN 0.532 nan 8.370 nan 0.000 0.499 38 R N 2.514 123.018 120.500 0.006 0.000 2.313 38 R HA 0.018 4.359 4.340 0.001 0.000 0.199 38 R C 1.442 177.735 176.300 -0.011 0.000 0.958 38 R CA 0.111 56.214 56.100 0.004 0.000 1.047 38 R CB -0.309 29.994 30.300 0.006 0.000 0.955 38 R HN 0.447 nan 8.270 nan 0.000 0.481 39 T N 1.225 115.773 114.554 -0.009 0.000 2.607 39 T HA -0.226 4.124 4.350 0.001 0.000 0.267 39 T C 1.687 176.366 174.700 -0.034 0.000 1.049 39 T CA 1.700 63.790 62.100 -0.018 0.000 1.162 39 T CB -0.041 68.821 68.868 -0.009 0.000 0.863 39 T HN 0.410 nan 8.240 nan 0.000 0.424 40 E N 0.644 120.831 120.200 -0.022 0.000 2.077 40 E HA -0.111 4.240 4.350 0.001 0.000 0.193 40 E C 2.445 178.965 176.600 -0.133 0.000 0.989 40 E CA 0.938 57.322 56.400 -0.027 0.000 0.800 40 E CB -0.208 29.512 29.700 0.033 0.000 0.746 40 E HN 0.473 nan 8.360 nan 0.000 0.452 41 A N 1.386 124.133 122.820 -0.122 0.000 1.877 41 A HA -0.216 4.104 4.320 0.001 0.000 0.216 41 A C 2.037 179.432 177.584 -0.315 0.000 1.186 41 A CA 1.736 53.601 52.037 -0.288 0.000 0.620 41 A CB -0.375 18.602 19.000 -0.038 0.000 0.822 41 A HN 0.137 nan 8.150 nan 0.000 0.443 42 K N -0.656 119.654 120.400 -0.150 0.000 2.026 42 K HA -0.196 4.125 4.320 0.001 0.000 0.208 42 K C 2.164 178.690 176.600 -0.123 0.000 1.048 42 K CA 1.602 57.826 56.287 -0.106 0.000 0.929 42 K CB -0.171 32.296 32.500 -0.054 0.000 0.713 42 K HN 0.700 nan 8.250 nan 0.000 0.439 43 E N 0.168 120.295 120.200 -0.123 0.000 2.077 43 E HA -0.168 4.182 4.350 0.001 0.000 0.193 43 E C 2.093 178.619 176.600 -0.123 0.000 0.989 43 E CA 1.366 57.709 56.400 -0.095 0.000 0.800 43 E CB -0.139 29.523 29.700 -0.065 0.000 0.746 43 E HN 0.398 nan 8.360 nan 0.000 0.452 44 G N 0.924 109.571 108.800 -0.254 0.000 2.402 44 G HA2 -0.222 3.739 3.960 0.001 0.000 0.216 44 G HA3 -0.222 3.739 3.960 0.001 0.000 0.216 44 G C 1.562 176.364 174.900 -0.163 0.000 1.162 44 G CA 0.650 45.594 45.100 -0.260 0.000 0.777 44 G HN 0.201 nan 8.290 nan 0.000 0.539 45 L N 0.018 121.107 121.223 -0.223 0.000 2.093 45 L HA 0.003 4.344 4.340 0.001 0.000 0.208 45 L C 2.770 179.615 176.870 -0.042 0.000 1.085 45 L CA 1.114 55.907 54.840 -0.079 0.000 0.755 45 L CB -0.293 41.725 42.059 -0.068 0.000 0.904 45 L HN 0.167 nan 8.230 nan 0.000 0.435 46 K N 0.644 121.013 120.400 -0.053 0.000 2.211 46 K HA -0.150 4.170 4.320 0.001 0.000 0.204 46 K C 1.693 178.283 176.600 -0.016 0.000 1.047 46 K CA 1.247 57.517 56.287 -0.029 0.000 0.935 46 K CB 0.120 32.601 32.500 -0.032 0.000 0.728 46 K HN 0.305 nan 8.250 nan 0.000 0.452 47 R N -1.173 119.319 120.500 -0.015 0.000 2.393 47 R HA 0.100 4.441 4.340 0.001 0.000 0.244 47 R C 0.641 176.947 176.300 0.010 0.000 0.920 47 R CA 0.470 56.570 56.100 0.001 0.000 1.076 47 R CB 0.832 31.136 30.300 0.007 0.000 1.119 47 R HN 0.327 nan 8.270 nan 0.000 0.524 48 G N 1.785 110.591 108.800 0.010 0.000 2.147 48 G HA2 -0.302 3.658 3.960 0.001 0.000 0.244 48 G HA3 -0.302 3.658 3.960 0.001 0.000 0.244 48 G C -0.329 174.584 174.900 0.022 0.000 1.005 48 G CA -0.132 44.974 45.100 0.010 0.000 0.713 48 G HN 0.404 nan 8.290 nan 0.000 0.515 49 E N 0.212 120.449 120.200 0.063 0.000 2.360 49 E HA 0.405 4.755 4.350 0.001 0.000 0.269 49 E C 1.466 178.111 176.600 0.076 0.000 1.022 49 E CA 0.511 56.971 56.400 0.100 0.000 0.887 49 E CB 0.624 30.461 29.700 0.229 0.000 0.990 49 E HN 0.415 nan 8.360 nan 0.000 0.426 50 T N -1.393 113.154 114.554 -0.013 0.000 3.044 50 T HA 0.053 4.404 4.350 0.001 0.000 0.260 50 T C 0.541 175.150 174.700 -0.152 0.000 1.019 50 T CA -0.229 61.815 62.100 -0.094 0.000 0.921 50 T CB 0.154 68.932 68.868 -0.150 0.000 1.053 50 T HN 0.459 nan 8.240 nan 0.000 0.533 51 T N -1.159 113.310 114.554 -0.142 0.000 2.942 51 T HA 0.513 4.863 4.350 0.001 0.000 0.289 51 T C 0.334 174.854 174.700 -0.299 0.000 1.044 51 T CA -0.352 61.596 62.100 -0.254 0.000 1.023 51 T CB 1.514 70.201 68.868 -0.302 0.000 1.123 51 T HN 0.267 nan 8.240 nan 0.000 0.512 52 H N -1.096 117.855 119.070 -0.199 0.000 5.008 52 H HA -0.184 4.373 4.556 0.001 0.000 0.066 52 H C 0.154 175.384 175.328 -0.163 0.000 0.566 52 H CA 2.220 58.134 56.048 -0.224 0.000 1.018 52 H CB -1.863 27.698 29.762 -0.335 0.000 0.468 52 H HN 0.799 nan 8.280 nan 0.000 0.767 53 H N 1.622 120.755 119.070 0.105 0.000 2.764 53 H HA 0.534 5.090 4.556 0.001 0.000 0.341 53 H C 0.843 176.196 175.328 0.042 0.000 1.072 53 H CA 0.545 56.633 56.048 0.066 0.000 1.444 53 H CB 0.505 30.290 29.762 0.038 0.000 1.458 53 H HN 0.515 nan 8.280 nan 0.000 0.572 54 A N 2.715 125.654 122.820 0.199 0.000 2.425 54 A HA 0.207 4.528 4.320 0.001 0.000 0.249 54 A C 1.554 179.223 177.584 0.143 0.000 1.084 54 A CA -0.146 51.990 52.037 0.166 0.000 0.781 54 A CB 0.176 19.273 19.000 0.162 0.000 1.019 54 A HN 0.682 nan 8.150 nan 0.000 0.490 55 V N 0.491 120.494 119.914 0.149 0.000 3.041 55 V HA 0.179 4.300 4.120 0.001 0.000 0.260 55 V C 0.760 176.921 176.094 0.112 0.000 1.105 55 V CA 1.486 63.861 62.300 0.125 0.000 1.125 55 V CB -1.593 30.331 31.823 0.169 0.000 0.730 55 V HN 1.296 nan 8.190 nan 0.000 0.479 56 S N -1.098 114.679 115.700 0.127 0.000 2.656 56 S HA 0.511 4.982 4.470 0.001 0.000 0.273 56 S C 0.238 174.900 174.600 0.102 0.000 1.168 56 S CA -0.792 57.468 58.200 0.101 0.000 0.817 56 S CB 1.574 64.834 63.200 0.100 0.000 1.146 56 S HN 0.172 nan 8.310 nan 0.000 0.475 57 R N 0.079 120.627 120.500 0.080 0.000 2.341 57 R HA 0.032 4.372 4.340 0.001 0.000 0.213 57 R C 2.063 178.429 176.300 0.110 0.000 1.082 57 R CA 1.124 57.268 56.100 0.072 0.000 1.017 57 R CB -0.813 29.516 30.300 0.049 0.000 0.860 57 R HN 0.819 nan 8.270 nan 0.000 0.473 58 G N 0.050 108.951 108.800 0.169 0.000 2.422 58 G HA2 -0.219 3.742 3.960 0.001 0.000 0.218 58 G HA3 -0.219 3.742 3.960 0.001 0.000 0.218 58 G C 1.370 176.490 174.900 0.368 0.000 1.140 58 G CA 0.465 45.760 45.100 0.325 0.000 0.775 58 G HN 0.209 nan 8.290 nan 0.000 0.545 59 S N 1.235 117.077 115.700 0.237 0.000 2.356 59 S HA -0.058 4.413 4.470 0.001 0.000 0.223 59 S C 2.790 177.296 174.600 -0.157 0.000 1.032 59 S CA 1.251 59.516 58.200 0.108 0.000 1.005 59 S CB -0.428 62.877 63.200 0.175 0.000 0.867 59 S HN 0.564 nan 8.310 nan 0.000 0.449 60 A N 1.413 124.193 122.820 -0.067 0.000 1.969 60 A HA -0.090 4.230 4.320 0.001 0.000 0.218 60 A C 2.036 179.531 177.584 -0.150 0.000 1.169 60 A CA 1.590 53.553 52.037 -0.122 0.000 0.635 60 A CB -0.443 18.530 19.000 -0.044 0.000 0.810 60 A HN 0.445 nan 8.150 nan 0.000 0.445 61 K N -0.886 119.464 120.400 -0.083 0.000 2.057 61 K HA -0.115 4.206 4.320 0.001 0.000 0.206 61 K C 1.880 178.325 176.600 -0.259 0.000 1.050 61 K CA 1.465 57.674 56.287 -0.130 0.000 0.935 61 K CB -0.230 32.303 32.500 0.055 0.000 0.715 61 K HN 0.362 nan 8.250 nan 0.000 0.439 62 L N 1.662 122.700 121.223 -0.308 0.000 2.109 62 L HA -0.125 4.215 4.340 0.001 0.000 0.207 62 L C 2.397 179.022 176.870 -0.409 0.000 1.086 62 L CA 1.600 56.126 54.840 -0.522 0.000 0.760 62 L CB -0.648 40.819 42.059 -0.987 0.000 0.910 62 L HN 0.265 nan 8.230 nan 0.000 0.437 63 Q N -1.474 117.918 119.800 -0.680 0.000 2.112 63 Q HA -0.318 4.022 4.340 0.001 0.000 0.206 63 Q C 2.156 178.017 176.000 -0.230 0.000 0.987 63 Q CA 2.504 57.916 55.803 -0.652 0.000 0.858 63 Q CB -0.577 27.749 28.738 -0.687 0.000 0.905 63 Q HN 0.663 nan 8.270 nan 0.000 0.420 64 W N 0.059 121.118 121.300 -0.401 0.000 2.338 64 W HA -0.226 4.434 4.660 0.000 0.000 0.304 64 W C 1.528 177.859 176.519 -0.313 0.000 1.212 64 W CA 1.967 59.085 57.345 -0.379 0.000 1.264 64 W CB -0.471 28.683 29.460 -0.509 0.000 1.142 64 W HN 0.191 nan 8.180 nan 0.000 0.512 65 F N -0.873 119.096 119.950 0.032 0.000 2.146 65 F HA -0.235 4.293 4.527 0.002 0.000 0.298 65 F C 2.240 177.927 175.800 -0.189 0.000 1.096 65 F CA 1.317 59.260 58.000 -0.094 0.000 1.275 65 F CB -1.035 37.914 39.000 -0.084 0.000 1.008 65 F HN -0.333 nan 8.300 nan 0.000 0.480 66 V N 0.021 119.962 119.914 0.045 0.000 2.358 66 V HA -0.244 3.877 4.120 0.001 0.000 0.246 66 V C 1.921 177.994 176.094 -0.035 0.000 1.047 66 V CA 1.829 64.149 62.300 0.034 0.000 1.035 66 V CB -0.555 31.374 31.823 0.177 0.000 0.658 66 V HN 0.320 nan 8.190 nan 0.000 0.452 67 E N -0.159 119.987 120.200 -0.091 0.000 2.338 67 E HA -0.130 4.220 4.350 0.001 0.000 0.197 67 E C 1.913 178.391 176.600 -0.203 0.000 1.007 67 E CA 0.538 56.860 56.400 -0.131 0.000 0.849 67 E CB -0.048 29.567 29.700 -0.142 0.000 0.774 67 E HN 0.525 nan 8.360 nan 0.000 0.506 68 R N 0.525 120.860 120.500 -0.276 0.000 2.427 68 R HA 0.124 4.464 4.340 0.001 0.000 0.262 68 R C -0.038 176.166 176.300 -0.160 0.000 0.943 68 R CA -0.100 55.833 56.100 -0.280 0.000 1.081 68 R CB 0.294 30.304 30.300 -0.484 0.000 1.166 68 R HN 0.041 nan 8.270 nan 0.000 0.534 69 N N 0.062 118.693 118.700 -0.115 0.000 2.714 69 N HA -0.244 4.496 4.740 0.001 0.000 0.250 69 N C 0.441 175.899 175.510 -0.087 0.000 1.117 69 N CA 1.237 54.235 53.050 -0.087 0.000 0.719 69 N CB -1.027 37.412 38.487 -0.081 0.000 1.081 69 N HN 0.376 nan 8.380 nan 0.000 0.557 70 M N -0.673 118.884 119.600 -0.070 0.000 2.334 70 M HA 0.051 4.531 4.480 0.001 0.000 0.266 70 M C 0.841 177.048 176.300 -0.156 0.000 1.082 70 M CA 0.929 56.187 55.300 -0.071 0.000 1.141 70 M CB 0.514 33.134 32.600 0.033 0.000 1.380 70 M HN 0.076 nan 8.290 nan 0.000 0.440 71 V N 0.856 120.686 119.914 -0.140 0.000 2.686 71 V HA 0.457 4.578 4.120 0.001 0.000 0.306 71 V C -1.659 174.364 176.094 -0.118 0.000 1.065 71 V CA -0.676 61.512 62.300 -0.186 0.000 0.894 71 V CB 2.252 33.943 31.823 -0.220 0.000 1.004 71 V HN 0.107 nan 8.190 nan 0.000 0.424 72 I N 8.218 128.714 120.570 -0.124 0.000 2.502 72 I HA 0.395 4.565 4.170 0.001 0.000 0.276 72 I C -2.461 173.606 176.117 -0.083 0.000 1.057 72 I CA -1.812 59.435 61.300 -0.088 0.000 1.163 72 I CB 1.805 39.755 38.000 -0.083 0.000 1.288 72 I HN 0.459 nan 8.210 nan 0.000 0.479 73 P HA 0.077 nan 4.420 nan 0.000 0.267 73 P C -0.858 176.402 177.300 -0.066 0.000 1.205 73 P CA 0.136 63.195 63.100 -0.069 0.000 0.765 73 P CB 0.449 32.105 31.700 -0.073 0.000 0.828 74 E N 1.774 121.942 120.200 -0.053 0.000 2.392 74 E HA 0.561 4.911 4.350 0.001 0.000 0.279 74 E C 0.129 176.708 176.600 -0.035 0.000 0.964 74 E CA -0.970 55.402 56.400 -0.047 0.000 0.777 74 E CB 0.997 30.671 29.700 -0.043 0.000 1.249 74 E HN 0.513 nan 8.360 nan 0.000 0.449 75 G N 2.195 110.974 108.800 -0.036 0.000 2.583 75 G HA2 -0.376 3.584 3.960 0.001 0.000 0.292 75 G HA3 -0.376 3.584 3.960 0.001 0.000 0.292 75 G C -0.279 174.605 174.900 -0.025 0.000 1.203 75 G CA 0.400 45.484 45.100 -0.027 0.000 0.987 75 G HN 0.782 nan 8.290 nan 0.000 0.554 76 R N -0.126 120.370 120.500 -0.007 0.000 2.216 76 R HA 0.513 4.853 4.340 0.001 0.000 0.332 76 R C -0.438 175.872 176.300 0.017 0.000 1.056 76 R CA -0.462 55.639 56.100 0.002 0.000 0.901 76 R CB 0.642 30.953 30.300 0.020 0.000 1.039 76 R HN 0.415 nan 8.270 nan 0.000 0.456 77 V N 6.734 126.648 119.914 0.001 0.000 2.394 77 V HA 0.321 4.441 4.120 0.001 0.000 0.282 77 V C 0.184 176.287 176.094 0.015 0.000 1.031 77 V CA -0.754 61.551 62.300 0.009 0.000 0.881 77 V CB 1.567 33.384 31.823 -0.011 0.000 0.982 77 V HN 0.657 nan 8.190 nan 0.000 0.451 78 I N 3.933 124.526 120.570 0.038 0.000 2.336 78 I HA 0.377 4.548 4.170 0.001 0.000 0.292 78 I C -0.282 175.823 176.117 -0.020 0.000 0.991 78 I CA -0.220 61.089 61.300 0.014 0.000 1.227 78 I CB 1.564 39.597 38.000 0.056 0.000 1.366 78 I HN 0.622 nan 8.210 nan 0.000 0.466 79 D N 7.641 128.016 120.400 -0.042 0.000 2.464 79 D HA 0.346 4.986 4.640 0.001 0.000 0.243 79 D C -0.665 175.600 176.300 -0.058 0.000 1.104 79 D CA -0.317 53.690 54.000 0.011 0.000 0.883 79 D CB 0.559 41.389 40.800 0.050 0.000 1.050 79 D HN 0.300 nan 8.370 nan 0.000 0.524 80 L N 2.939 124.093 121.223 -0.115 0.000 2.290 80 L HA 0.454 4.794 4.340 0.001 0.000 0.284 80 L C 1.397 178.172 176.870 -0.160 0.000 1.078 80 L CA -0.638 54.094 54.840 -0.181 0.000 0.815 80 L CB 1.260 43.097 42.059 -0.370 0.000 1.162 80 L HN 0.706 nan 8.230 nan 0.000 0.435 81 G N 2.502 111.228 108.800 -0.123 0.000 2.372 81 G HA2 -0.308 3.653 3.960 0.001 0.000 0.297 81 G HA3 -0.308 3.653 3.960 0.001 0.000 0.297 81 G C 1.140 175.953 174.900 -0.145 0.000 1.005 81 G CA 0.249 45.283 45.100 -0.110 0.000 1.173 81 G HN 1.096 nan 8.290 nan 0.000 0.511 82 C N -0.279 118.957 119.300 -0.106 0.000 2.391 82 C HA 0.174 4.634 4.460 0.001 0.000 0.276 82 C C 2.968 177.911 174.990 -0.078 0.000 1.191 82 C CA 1.189 60.148 59.018 -0.099 0.000 1.808 82 C CB -1.283 26.409 27.740 -0.080 0.000 2.095 82 C HN 2.631 nan 8.230 nan 0.000 0.478 83 G N 1.035 109.811 108.800 -0.040 0.000 2.634 83 G HA2 -0.394 3.567 3.960 0.001 0.000 0.309 83 G HA3 -0.394 3.567 3.960 0.001 0.000 0.309 83 G C 0.923 175.839 174.900 0.027 0.000 1.265 83 G CA 1.000 46.101 45.100 0.001 0.000 0.998 83 G HN 0.674 nan 8.290 nan 0.000 0.551 84 R N 1.255 121.785 120.500 0.050 0.000 2.152 84 R HA 0.261 4.601 4.340 0.001 0.000 0.232 84 R C 2.105 178.494 176.300 0.149 0.000 1.117 84 R CA 1.602 57.761 56.100 0.099 0.000 0.981 84 R CB -0.266 30.097 30.300 0.106 0.000 0.870 84 R HN 1.984 nan 8.270 nan 0.000 0.451 85 G N -1.476 107.384 108.800 0.101 0.000 2.151 85 G HA2 -0.159 3.801 3.960 0.001 0.000 0.140 85 G HA3 -0.159 3.801 3.960 0.001 0.000 0.140 85 G C 0.754 175.767 174.900 0.187 0.000 1.020 85 G CA -0.162 44.967 45.100 0.048 0.000 0.688 85 G HN 0.414 nan 8.290 nan 0.000 0.500 86 G N 0.136 109.080 108.800 0.241 0.000 2.469 86 G HA2 -0.172 3.788 3.960 0.001 0.000 0.219 86 G HA3 -0.172 3.788 3.960 0.001 0.000 0.219 86 G C 1.470 176.655 174.900 0.475 0.000 1.150 86 G CA 1.787 47.096 45.100 0.349 0.000 0.763 86 G HN 0.419 nan 8.290 nan 0.000 0.561 87 W N 1.151 122.525 121.300 0.122 0.000 2.381 87 W HA 0.113 4.773 4.660 -0.000 0.000 0.301 87 W C 3.014 179.604 176.519 0.118 0.000 1.205 87 W CA 0.842 58.270 57.345 0.138 0.000 1.285 87 W CB -0.977 28.541 29.460 0.096 0.000 1.133 87 W HN 0.169 nan 8.180 nan 0.000 0.521 88 S N -0.865 114.969 115.700 0.223 0.000 2.355 88 S HA -0.197 4.273 4.470 0.001 0.000 0.222 88 S C 1.678 176.273 174.600 -0.007 0.000 1.031 88 S CA 1.408 59.607 58.200 -0.001 0.000 0.993 88 S CB -0.828 62.238 63.200 -0.223 0.000 0.859 88 S HN 0.274 nan 8.310 nan 0.000 0.453 89 Y N -0.360 120.041 120.300 0.169 0.000 2.242 89 Y HA -0.186 4.365 4.550 0.001 0.000 0.291 89 Y C 2.378 178.377 175.900 0.164 0.000 1.137 89 Y CA 1.379 59.570 58.100 0.151 0.000 1.181 89 Y CB -0.402 38.155 38.460 0.161 0.000 0.989 89 Y HN 0.291 nan 8.280 nan 0.000 0.527 90 Y N -0.037 120.410 120.300 0.245 0.000 2.097 90 Y HA -0.351 4.200 4.550 0.000 0.000 0.282 90 Y C 2.449 178.402 175.900 0.089 0.000 1.152 90 Y CA 1.301 59.490 58.100 0.149 0.000 1.136 90 Y CB -1.012 37.513 38.460 0.108 0.000 0.975 90 Y HN 0.118 nan 8.280 nan 0.000 0.498 91 C N 0.556 119.811 119.300 -0.076 0.000 2.410 91 C HA -0.123 4.337 4.460 0.001 0.000 0.281 91 C C 3.013 177.897 174.990 -0.177 0.000 1.318 91 C CA 0.993 59.895 59.018 -0.193 0.000 1.776 91 C CB -1.966 25.748 27.740 -0.042 0.000 1.942 91 C HN 0.724 nan 8.230 nan 0.000 0.508 92 A N 0.316 123.081 122.820 -0.091 0.000 2.019 92 A HA 0.076 4.396 4.320 0.001 0.000 0.219 92 A C 2.245 179.723 177.584 -0.178 0.000 1.164 92 A CA 1.860 53.837 52.037 -0.100 0.000 0.644 92 A CB -0.716 18.286 19.000 0.003 0.000 0.805 92 A HN 0.580 nan 8.150 nan 0.000 0.449 93 G N -1.066 107.654 108.800 -0.134 0.000 3.042 93 G HA2 0.374 4.335 3.960 0.001 0.000 0.212 93 G HA3 0.374 4.335 3.960 0.001 0.000 0.212 93 G C 0.400 175.284 174.900 -0.027 0.000 1.166 93 G CA -0.333 44.748 45.100 -0.031 0.000 0.767 93 G HN 0.374 nan 8.290 nan 0.000 0.546 94 L N 1.271 122.396 121.223 -0.164 0.000 2.305 94 L HA 0.205 4.546 4.340 0.001 0.000 0.281 94 L C 1.711 178.532 176.870 -0.081 0.000 1.085 94 L CA -0.697 54.056 54.840 -0.145 0.000 0.813 94 L CB 1.429 43.355 42.059 -0.222 0.000 1.157 94 L HN 0.229 nan 8.230 nan 0.000 0.436 95 K N 2.534 122.911 120.400 -0.037 0.000 2.113 95 K HA -0.181 4.140 4.320 0.001 0.000 0.208 95 K C 1.118 177.690 176.600 -0.046 0.000 1.047 95 K CA 1.391 57.665 56.287 -0.023 0.000 0.928 95 K CB -0.130 32.367 32.500 -0.005 0.000 0.716 95 K HN 0.503 nan 8.250 nan 0.000 0.446 96 K N 1.180 121.547 120.400 -0.055 0.000 2.486 96 K HA 0.083 4.403 4.320 0.001 0.000 0.194 96 K C 0.116 176.679 176.600 -0.062 0.000 1.033 96 K CA 0.146 56.401 56.287 -0.053 0.000 1.004 96 K CB 0.317 32.787 32.500 -0.050 0.000 0.798 96 K HN -0.024 nan 8.250 nan 0.000 0.495 97 V N 2.255 122.121 119.914 -0.079 0.000 2.461 97 V HA -0.006 4.114 4.120 0.001 0.000 0.275 97 V C 1.377 177.416 176.094 -0.092 0.000 1.047 97 V CA 0.191 62.440 62.300 -0.085 0.000 0.955 97 V CB 1.286 33.047 31.823 -0.103 0.000 0.988 97 V HN 0.352 nan 8.190 nan 0.000 0.471 98 T N 0.650 115.157 114.554 -0.078 0.000 2.990 98 T HA 0.265 4.615 4.350 0.001 0.000 0.249 98 T C 0.353 175.000 174.700 -0.088 0.000 1.039 98 T CA 0.061 62.112 62.100 -0.082 0.000 1.036 98 T CB 0.489 69.320 68.868 -0.061 0.000 0.994 98 T HN 0.620 nan 8.240 nan 0.000 0.489 99 E N 0.176 120.330 120.200 -0.076 0.000 2.363 99 E HA 0.526 4.876 4.350 0.001 0.000 0.281 99 E C -2.213 174.346 176.600 -0.068 0.000 0.953 99 E CA -0.790 55.566 56.400 -0.074 0.000 0.778 99 E CB 2.721 32.390 29.700 -0.052 0.000 1.220 99 E HN 0.056 nan 8.360 nan 0.000 0.431 100 V N 3.499 123.364 119.914 -0.082 0.000 2.443 100 V HA 0.480 4.601 4.120 0.001 0.000 0.293 100 V C -0.570 175.455 176.094 -0.116 0.000 1.021 100 V CA -0.743 61.505 62.300 -0.087 0.000 0.848 100 V CB 1.434 33.200 31.823 -0.094 0.000 0.998 100 V HN 0.554 nan 8.190 nan 0.000 0.424 101 R N 3.514 123.936 120.500 -0.130 0.000 2.310 101 R HA 0.714 5.054 4.340 0.001 0.000 0.324 101 R C -0.024 176.073 176.300 -0.338 0.000 0.955 101 R CA -0.111 55.844 56.100 -0.242 0.000 0.830 101 R CB 1.395 31.573 30.300 -0.204 0.000 1.154 101 R HN 0.831 nan 8.270 nan 0.000 0.458 102 G N 3.245 111.813 108.800 -0.388 0.000 2.379 102 G HA2 0.508 4.468 3.960 0.001 0.000 0.327 102 G HA3 0.508 4.468 3.960 0.001 0.000 0.327 102 G C -1.478 173.162 174.900 -0.434 0.000 1.145 102 G CA -0.322 44.583 45.100 -0.324 0.000 0.905 102 G HN 0.510 nan 8.290 nan 0.000 0.466 103 Y N 0.031 120.289 120.300 -0.070 0.000 2.425 103 Y HA 0.693 5.244 4.550 0.001 0.000 0.344 103 Y C 0.494 176.346 175.900 -0.080 0.000 0.969 103 Y CA -0.667 57.397 58.100 -0.060 0.000 1.052 103 Y CB 3.263 41.683 38.460 -0.066 0.000 1.215 103 Y HN 0.633 nan 8.280 nan 0.000 0.451 104 T N 1.458 116.081 114.554 0.114 0.000 2.853 104 T HA 0.191 4.542 4.350 0.001 0.000 0.311 104 T C 0.379 175.084 174.700 0.008 0.000 1.307 104 T CA -0.735 61.383 62.100 0.029 0.000 1.019 104 T CB 1.907 70.783 68.868 0.013 0.000 1.264 104 T HN 0.774 nan 8.240 nan 0.000 0.497 105 K N 1.577 121.939 120.400 -0.064 0.000 2.001 105 K HA 0.238 4.558 4.320 0.001 0.000 0.208 105 K C 1.175 177.720 176.600 -0.091 0.000 1.048 105 K CA 1.575 57.770 56.287 -0.153 0.000 0.932 105 K CB -0.822 31.400 32.500 -0.463 0.000 0.715 105 K HN 1.002 nan 8.250 nan 0.000 0.437 106 G N -0.432 108.352 108.800 -0.027 0.000 2.692 106 G HA2 -0.045 3.915 3.960 0.001 0.000 0.248 106 G HA3 -0.045 3.915 3.960 0.001 0.000 0.248 106 G C 0.331 175.282 174.900 0.084 0.000 1.340 106 G CA -0.175 44.964 45.100 0.066 0.000 0.896 106 G HN 0.934 nan 8.290 nan 0.000 0.570 107 G N -1.641 107.213 108.800 0.091 0.000 2.741 107 G HA2 0.225 4.185 3.960 0.001 0.000 0.222 107 G HA3 0.225 4.185 3.960 0.001 0.000 0.222 107 G C -2.167 172.815 174.900 0.137 0.000 1.364 107 G CA 0.419 45.575 45.100 0.093 0.000 0.866 107 G HN 1.424 nan 8.290 nan 0.000 0.555 108 P HA 0.474 nan 4.420 nan 0.000 0.271 108 P C 1.007 178.381 177.300 0.123 0.000 1.216 108 P CA 1.563 64.721 63.100 0.097 0.000 0.771 108 P CB 1.015 32.755 31.700 0.067 0.000 0.864 109 G N 1.917 110.725 108.800 0.014 0.000 1.929 109 G HA2 -0.096 3.864 3.960 0.001 0.000 0.219 109 G HA3 -0.096 3.864 3.960 0.001 0.000 0.219 109 G C -0.786 173.973 174.900 -0.234 0.000 2.200 109 G CA -0.396 44.587 45.100 -0.194 0.000 1.552 109 G HN 0.624 nan 8.290 nan 0.000 0.498 110 H N 1.285 120.370 119.070 0.025 0.000 3.188 110 H HA 0.295 4.851 4.556 0.001 0.000 0.325 110 H C -0.952 174.390 175.328 0.024 0.000 1.033 110 H CA -0.629 55.434 56.048 0.025 0.000 1.443 110 H CB 1.579 31.359 29.762 0.031 0.000 1.968 110 H HN 0.434 nan 8.280 nan 0.000 0.449 111 E N 2.174 122.448 120.200 0.124 0.000 2.413 111 E HA 0.038 4.388 4.350 0.001 0.000 0.263 111 E C 0.208 176.860 176.600 0.086 0.000 1.015 111 E CA -0.044 56.406 56.400 0.083 0.000 0.916 111 E CB 1.305 31.041 29.700 0.060 0.000 0.947 111 E HN 0.430 nan 8.360 nan 0.000 0.440 112 E N 2.332 122.575 120.200 0.071 0.000 2.277 112 E HA 0.317 4.667 4.350 0.001 0.000 0.274 112 E C -2.207 174.433 176.600 0.067 0.000 1.022 112 E CA -2.261 54.178 56.400 0.065 0.000 0.853 112 E CB 0.451 30.186 29.700 0.059 0.000 1.086 112 E HN 0.143 nan 8.360 nan 0.000 0.397 113 P HA -0.028 nan 4.420 nan 0.000 0.266 113 P C -0.644 176.722 177.300 0.110 0.000 1.195 113 P CA 0.131 63.279 63.100 0.081 0.000 0.768 113 P CB 0.485 32.219 31.700 0.057 0.000 0.838 114 V N 5.786 125.801 119.914 0.168 0.000 2.398 114 V HA 0.343 4.463 4.120 0.001 0.000 0.286 114 V C -1.922 174.301 176.094 0.216 0.000 1.026 114 V CA -1.847 60.546 62.300 0.155 0.000 0.868 114 V CB 1.378 33.280 31.823 0.131 0.000 0.982 114 V HN 0.568 nan 8.190 nan 0.000 0.443 115 P HA 0.428 nan 4.420 nan 0.000 0.280 115 P C -0.994 176.290 177.300 -0.026 0.000 1.244 115 P CA -0.292 62.883 63.100 0.125 0.000 0.784 115 P CB 1.162 32.891 31.700 0.048 0.000 0.913 116 M N 1.278 120.800 119.600 -0.130 0.000 2.631 116 M HA 0.269 4.750 4.480 0.001 0.000 0.288 116 M C 0.071 176.170 176.300 -0.334 0.000 1.260 116 M CA -0.624 54.448 55.300 -0.380 0.000 0.842 116 M CB 1.925 34.013 32.600 -0.854 0.000 1.743 116 M HN 0.168 nan 8.290 nan 0.000 0.461 117 S N 0.172 115.644 115.700 -0.381 0.000 2.592 117 S HA 0.204 4.674 4.470 0.001 0.000 0.243 117 S C 0.283 174.785 174.600 -0.164 0.000 1.160 117 S CA -0.658 57.221 58.200 -0.535 0.000 1.145 117 S CB -0.263 62.527 63.200 -0.684 0.000 0.909 117 S HN 0.788 nan 8.310 nan 0.000 0.487 118 T N -0.414 114.100 114.554 -0.066 0.000 2.766 118 T HA 0.326 4.676 4.350 0.001 0.000 0.295 118 T C -0.000 174.855 174.700 0.260 0.000 1.024 118 T CA -0.548 61.568 62.100 0.026 0.000 1.018 118 T CB 0.179 69.027 68.868 -0.033 0.000 1.002 118 T HN 0.305 nan 8.240 nan 0.000 0.532 119 Y N 1.195 121.545 120.300 0.082 0.000 2.802 119 Y HA 0.288 4.838 4.550 0.001 0.000 0.333 119 Y C 1.442 177.397 175.900 0.091 0.000 1.244 119 Y CA 1.015 59.170 58.100 0.092 0.000 1.558 119 Y CB -0.739 37.734 38.460 0.021 0.000 1.233 119 Y HN 1.210 nan 8.280 nan 0.000 0.547 120 G N 5.769 114.333 108.800 -0.394 0.000 2.157 120 G HA2 -0.310 3.650 3.960 0.001 0.000 0.239 120 G HA3 -0.310 3.650 3.960 0.001 0.000 0.239 120 G C 0.926 175.671 174.900 -0.258 0.000 0.982 120 G CA 0.260 45.061 45.100 -0.498 0.000 0.650 120 G HN 1.048 nan 8.290 nan 0.000 0.527 121 W N 1.957 123.237 121.300 -0.033 0.000 2.341 121 W HA -0.185 4.475 4.660 0.001 0.000 0.283 121 W C 1.490 178.024 176.519 0.025 0.000 1.215 121 W CA 1.265 58.657 57.345 0.078 0.000 1.211 121 W CB -1.057 28.455 29.460 0.086 0.000 1.131 121 W HN 0.525 nan 8.180 nan 0.000 0.552 122 N N 2.912 120.988 118.700 -1.039 0.000 2.459 122 N HA -0.167 4.573 4.740 0.001 0.000 0.181 122 N C 1.558 176.820 175.510 -0.414 0.000 1.046 122 N CA 1.606 54.049 53.050 -1.012 0.000 0.904 122 N CB -1.029 36.698 38.487 -1.267 0.000 0.964 122 N HN 0.582 nan 8.380 nan 0.000 0.444 123 I N -2.464 117.925 120.570 -0.302 0.000 3.883 123 I HA 0.277 4.448 4.170 0.001 0.000 0.326 123 I C -0.370 175.675 176.117 -0.120 0.000 1.283 123 I CA -0.389 60.795 61.300 -0.193 0.000 1.161 123 I CB 0.290 38.173 38.000 -0.194 0.000 1.012 123 I HN -0.268 nan 8.210 nan 0.000 0.421 124 V N 2.340 122.209 119.914 -0.076 0.000 2.439 124 V HA 0.361 4.481 4.120 0.001 0.000 0.282 124 V C -0.071 176.005 176.094 -0.029 0.000 1.039 124 V CA -0.438 61.828 62.300 -0.056 0.000 0.913 124 V CB 1.331 33.136 31.823 -0.030 0.000 0.983 124 V HN 0.260 nan 8.190 nan 0.000 0.460 125 K N 5.344 125.694 120.400 -0.082 0.000 2.545 125 K HA 0.580 4.900 4.320 0.001 0.000 0.252 125 K C -1.543 174.973 176.600 -0.141 0.000 0.948 125 K CA -0.594 55.651 56.287 -0.071 0.000 0.827 125 K CB 1.344 33.805 32.500 -0.065 0.000 1.128 125 K HN 0.606 nan 8.250 nan 0.000 0.429 126 L N 5.379 126.540 121.223 -0.103 0.000 2.282 126 L HA 0.510 4.850 4.340 0.001 0.000 0.288 126 L C -0.312 176.521 176.870 -0.063 0.000 1.033 126 L CA -0.632 54.136 54.840 -0.120 0.000 0.807 126 L CB 1.479 43.483 42.059 -0.092 0.000 1.209 126 L HN 0.549 nan 8.230 nan 0.000 0.423 127 M N 2.742 122.301 119.600 -0.069 0.000 2.134 127 M HA 0.299 4.779 4.480 0.001 0.000 0.310 127 M C -0.204 176.150 176.300 0.089 0.000 0.966 127 M CA -0.059 55.262 55.300 0.036 0.000 0.922 127 M CB 2.186 34.845 32.600 0.098 0.000 1.537 127 M HN 0.559 nan 8.290 nan 0.000 0.424 128 S N 1.481 117.223 115.700 0.070 0.000 2.707 128 S HA 0.744 5.214 4.470 0.001 0.000 0.276 128 S C 1.021 175.660 174.600 0.066 0.000 1.179 128 S CA 0.701 58.939 58.200 0.063 0.000 0.992 128 S CB 1.114 64.344 63.200 0.050 0.000 1.030 128 S HN 1.080 nan 8.310 nan 0.000 0.554 129 G N 1.427 110.253 108.800 0.042 0.000 2.160 129 G HA2 -0.162 3.799 3.960 0.001 0.000 0.251 129 G HA3 -0.162 3.799 3.960 0.001 0.000 0.251 129 G C -0.352 174.572 174.900 0.040 0.000 1.008 129 G CA 0.119 45.239 45.100 0.034 0.000 0.724 129 G HN 0.503 nan 8.290 nan 0.000 0.514 130 K N 0.818 121.245 120.400 0.045 0.000 2.507 130 K HA 0.291 4.611 4.320 0.001 0.000 0.253 130 K C -1.093 175.513 176.600 0.009 0.000 0.969 130 K CA -0.778 55.533 56.287 0.040 0.000 0.908 130 K CB 1.699 34.257 32.500 0.097 0.000 1.127 130 K HN 0.214 nan 8.250 nan 0.000 0.437 131 D N 3.010 123.439 120.400 0.048 0.000 2.339 131 D HA 0.004 4.644 4.640 0.001 0.000 0.241 131 D C 1.304 177.598 176.300 -0.010 0.000 1.183 131 D CA -0.383 53.656 54.000 0.066 0.000 0.859 131 D CB 1.232 42.177 40.800 0.241 0.000 1.067 131 D HN 0.277 nan 8.370 nan 0.000 0.484 132 V N 2.595 122.400 119.914 -0.182 0.000 2.867 132 V HA -0.140 3.980 4.120 0.001 0.000 0.260 132 V C 1.668 177.548 176.094 -0.356 0.000 1.099 132 V CA 1.066 63.184 62.300 -0.304 0.000 1.122 132 V CB -1.242 30.320 31.823 -0.435 0.000 0.708 132 V HN 0.398 nan 8.190 nan 0.000 0.490 133 F N -0.422 119.422 119.950 -0.176 0.000 2.699 133 F HA 0.166 4.693 4.527 -0.000 0.000 0.298 133 F C 1.668 177.213 175.800 -0.425 0.000 1.154 133 F CA 1.070 58.878 58.000 -0.320 0.000 1.457 133 F CB -0.363 38.367 39.000 -0.449 0.000 1.106 133 F HN 0.213 nan 8.300 nan 0.000 0.585 134 Y N -0.747 119.616 120.300 0.106 0.000 2.531 134 Y HA 0.322 4.872 4.550 0.000 0.000 0.249 134 Y C 0.374 176.278 175.900 0.007 0.000 1.168 134 Y CA -0.514 57.619 58.100 0.056 0.000 1.226 134 Y CB 0.274 38.758 38.460 0.039 0.000 1.177 134 Y HN -0.200 nan 8.280 nan 0.000 0.527 135 L N 3.983 125.266 121.223 0.100 0.000 2.305 135 L HA 0.331 4.671 4.340 0.001 0.000 0.281 135 L C -2.100 174.786 176.870 0.025 0.000 1.085 135 L CA -2.012 52.853 54.840 0.043 0.000 0.813 135 L CB 0.824 42.889 42.059 0.010 0.000 1.157 135 L HN -0.075 nan 8.230 nan 0.000 0.436 136 P HA 0.304 nan 4.420 nan 0.000 0.278 136 P C -2.645 174.363 177.300 -0.486 0.000 1.238 136 P CA -1.636 61.350 63.100 -0.189 0.000 0.794 136 P CB 0.144 31.760 31.700 -0.139 0.000 0.955 137 P HA 0.184 nan 4.420 nan 0.000 0.269 137 P C -0.384 176.363 177.300 -0.922 0.000 1.209 137 P CA 0.345 62.494 63.100 -1.585 0.000 0.776 137 P CB 0.519 31.549 31.700 -1.117 0.000 0.876 138 E N 0.967 120.635 120.200 -0.886 0.000 2.244 138 E HA 0.285 4.635 4.350 0.001 0.000 0.266 138 E C -0.516 176.047 176.600 -0.062 0.000 0.914 138 E CA -1.107 55.158 56.400 -0.225 0.000 0.794 138 E CB 1.524 31.265 29.700 0.070 0.000 1.210 138 E HN 0.274 nan 8.360 nan 0.000 0.414 139 K N 1.354 121.746 120.400 -0.013 0.000 2.472 139 K HA 0.126 4.446 4.320 0.001 0.000 0.280 139 K C -0.239 176.415 176.600 0.091 0.000 1.028 139 K CA 0.122 56.428 56.287 0.031 0.000 1.045 139 K CB -0.288 32.222 32.500 0.017 0.000 0.902 139 K HN 0.591 nan 8.250 nan 0.000 0.478 140 C N -0.372 118.993 119.300 0.109 0.000 3.285 140 C HA 0.365 4.825 4.460 0.001 0.000 0.325 140 C C 0.237 175.279 174.990 0.087 0.000 1.304 140 C CA -0.930 58.157 59.018 0.116 0.000 1.319 140 C CB 1.412 29.263 27.740 0.184 0.000 1.640 140 C HN 0.823 nan 8.230 nan 0.000 0.477 141 D N 0.246 120.682 120.400 0.060 0.000 2.389 141 D HA 0.162 4.802 4.640 0.001 0.000 0.206 141 D C 0.057 176.379 176.300 0.037 0.000 1.055 141 D CA 0.925 54.949 54.000 0.040 0.000 0.856 141 D CB 0.829 41.638 40.800 0.015 0.000 0.957 141 D HN 0.761 nan 8.370 nan 0.000 0.509 142 T N 1.451 116.033 114.554 0.047 0.000 2.971 142 T HA 0.296 4.646 4.350 0.001 0.000 0.304 142 T C -1.068 173.671 174.700 0.066 0.000 1.038 142 T CA -0.590 61.532 62.100 0.037 0.000 1.007 142 T CB 2.551 71.420 68.868 0.003 0.000 1.055 142 T HN -0.131 nan 8.240 nan 0.000 0.451 143 L N 5.023 126.296 121.223 0.082 0.000 2.349 143 L HA 0.656 4.996 4.340 0.001 0.000 0.278 143 L C -1.495 175.413 176.870 0.063 0.000 0.996 143 L CA -0.782 54.093 54.840 0.058 0.000 0.825 143 L CB 0.904 42.999 42.059 0.060 0.000 1.243 143 L HN 0.666 nan 8.230 nan 0.000 0.412 144 L N 4.979 126.244 121.223 0.070 0.000 2.346 144 L HA 0.618 4.958 4.340 0.001 0.000 0.274 144 L C -0.683 176.290 176.870 0.173 0.000 1.007 144 L CA -0.574 54.399 54.840 0.221 0.000 0.818 144 L CB 2.294 44.570 42.059 0.361 0.000 1.284 144 L HN 0.635 nan 8.230 nan 0.000 0.424 145 C N 1.498 120.961 119.300 0.272 0.000 2.642 145 C HA 0.420 4.880 4.460 0.001 0.000 0.344 145 C C -0.326 174.711 174.990 0.078 0.000 1.110 145 C CA -0.421 58.632 59.018 0.059 0.000 1.298 145 C CB 1.371 29.075 27.740 -0.060 0.000 1.827 145 C HN 0.921 nan 8.230 nan 0.000 0.467 146 D N 3.856 124.140 120.400 -0.193 0.000 2.696 146 D HA 0.384 5.024 4.640 0.001 0.000 0.269 146 D C -0.001 176.202 176.300 -0.161 0.000 1.319 146 D CA 0.053 53.880 54.000 -0.288 0.000 0.826 146 D CB 0.013 40.229 40.800 -0.973 0.000 1.086 146 D HN 0.640 nan 8.370 nan 0.000 0.481 147 I N 0.347 120.857 120.570 -0.101 0.000 2.396 147 I HA 0.575 4.745 4.170 0.001 0.000 0.292 147 I C 0.616 176.730 176.117 -0.005 0.000 0.999 147 I CA -0.215 61.056 61.300 -0.049 0.000 1.310 147 I CB 1.766 39.729 38.000 -0.062 0.000 1.404 147 I HN 0.144 nan 8.210 nan 0.000 0.496 148 G N 5.267 114.083 108.800 0.026 0.000 1.873 148 G HA2 0.006 3.966 3.960 0.001 0.000 0.199 148 G HA3 0.006 3.966 3.960 0.001 0.000 0.199 148 G C -1.159 173.768 174.900 0.046 0.000 1.821 148 G CA -0.805 44.316 45.100 0.036 0.000 0.955 148 G HN 0.645 nan 8.290 nan 0.000 0.616 149 E N 2.279 122.513 120.200 0.057 0.000 2.194 149 E HA 0.511 4.861 4.350 0.001 0.000 0.284 149 E C 0.579 177.214 176.600 0.058 0.000 1.035 149 E CA -0.448 55.985 56.400 0.055 0.000 0.836 149 E CB 0.669 30.401 29.700 0.052 0.000 1.070 149 E HN 0.303 nan 8.360 nan 0.000 0.401 150 S N 2.429 118.175 115.700 0.078 0.000 2.573 150 S HA 0.137 4.607 4.470 0.001 0.000 0.277 150 S C -0.229 174.416 174.600 0.074 0.000 1.346 150 S CA -0.172 58.090 58.200 0.104 0.000 1.034 150 S CB 1.117 64.406 63.200 0.148 0.000 0.879 150 S HN 0.526 nan 8.310 nan 0.000 0.528 151 S N 1.398 117.146 115.700 0.078 0.000 2.541 151 S HA 0.517 4.988 4.470 0.001 0.000 0.271 151 S C -2.459 172.173 174.600 0.053 0.000 1.133 151 S CA -1.540 56.688 58.200 0.046 0.000 0.876 151 S CB 1.355 64.572 63.200 0.030 0.000 1.105 151 S HN 0.281 nan 8.310 nan 0.000 0.470 152 P HA -0.003 nan 4.420 nan 0.000 0.221 152 P C 0.179 177.492 177.300 0.021 0.000 1.145 152 P CA 0.682 63.786 63.100 0.006 0.000 0.795 152 P CB 0.094 31.779 31.700 -0.026 0.000 0.775 153 S N 0.437 116.151 115.700 0.024 0.000 2.416 153 S HA 0.214 4.685 4.470 0.001 0.000 0.287 153 S C -1.424 173.205 174.600 0.049 0.000 1.139 153 S CA -1.757 56.460 58.200 0.028 0.000 1.058 153 S CB 0.201 63.408 63.200 0.011 0.000 0.967 153 S HN -0.028 nan 8.310 nan 0.000 0.495 154 P HA -0.066 nan 4.420 nan 0.000 0.223 154 P C 1.430 178.738 177.300 0.014 0.000 1.151 154 P CA 1.041 64.194 63.100 0.089 0.000 0.787 154 P CB -0.371 31.449 31.700 0.199 0.000 0.788 155 T N -2.813 111.750 114.554 0.015 0.000 2.857 155 T HA -0.042 4.308 4.350 0.001 0.000 0.266 155 T C 1.982 176.669 174.700 -0.022 0.000 1.048 155 T CA 0.791 62.886 62.100 -0.008 0.000 1.139 155 T CB -1.448 67.420 68.868 -0.001 0.000 0.874 155 T HN -0.133 nan 8.240 nan 0.000 0.455 156 V N 2.137 122.043 119.914 -0.014 0.000 2.295 156 V HA -0.173 3.947 4.120 0.001 0.000 0.246 156 V C 2.810 178.886 176.094 -0.030 0.000 1.049 156 V CA 2.085 64.372 62.300 -0.022 0.000 1.024 156 V CB -0.721 31.096 31.823 -0.010 0.000 0.648 156 V HN 0.570 nan 8.190 nan 0.000 0.447 157 E N -0.335 119.853 120.200 -0.019 0.000 2.110 157 E HA -0.277 4.074 4.350 0.001 0.000 0.193 157 E C 2.260 178.813 176.600 -0.079 0.000 0.988 157 E CA 1.340 57.721 56.400 -0.032 0.000 0.804 157 E CB -0.121 29.573 29.700 -0.010 0.000 0.745 157 E HN 0.720 nan 8.360 nan 0.000 0.458 158 E N 0.716 120.859 120.200 -0.095 0.000 2.051 158 E HA -0.212 4.138 4.350 0.001 0.000 0.192 158 E C 2.161 178.702 176.600 -0.098 0.000 0.991 158 E CA 1.325 57.656 56.400 -0.115 0.000 0.799 158 E CB -0.048 29.594 29.700 -0.097 0.000 0.748 158 E HN 0.051 nan 8.360 nan 0.000 0.449 159 S N 0.060 115.711 115.700 -0.082 0.000 2.356 159 S HA -0.176 4.294 4.470 0.001 0.000 0.223 159 S C 2.034 176.567 174.600 -0.111 0.000 1.032 159 S CA 1.410 59.554 58.200 -0.093 0.000 1.005 159 S CB -0.214 62.937 63.200 -0.082 0.000 0.867 159 S HN 0.280 nan 8.310 nan 0.000 0.449 160 R N -0.050 120.396 120.500 -0.090 0.000 2.091 160 R HA -0.060 4.280 4.340 0.001 0.000 0.238 160 R C 2.531 178.804 176.300 -0.045 0.000 1.136 160 R CA 1.966 58.023 56.100 -0.072 0.000 0.959 160 R CB -0.921 29.360 30.300 -0.032 0.000 0.856 160 R HN 0.433 nan 8.270 nan 0.000 0.437 161 T N 1.230 115.744 114.554 -0.066 0.000 2.701 161 T HA -0.061 4.290 4.350 0.001 0.000 0.263 161 T C 1.937 176.578 174.700 -0.099 0.000 1.040 161 T CA 1.144 63.201 62.100 -0.072 0.000 1.147 161 T CB -0.157 68.649 68.868 -0.105 0.000 0.865 161 T HN 0.122 nan 8.240 nan 0.000 0.426 162 I N 0.811 121.289 120.570 -0.153 0.000 2.208 162 I HA -0.222 3.949 4.170 0.001 0.000 0.245 162 I C 2.814 178.817 176.117 -0.189 0.000 1.097 162 I CA 1.407 62.548 61.300 -0.264 0.000 1.363 162 I CB -0.343 37.473 38.000 -0.307 0.000 1.051 162 I HN 0.147 nan 8.210 nan 0.000 0.413 163 R N 0.063 120.491 120.500 -0.119 0.000 2.091 163 R HA -0.136 4.204 4.340 0.001 0.000 0.238 163 R C 2.318 178.727 176.300 0.181 0.000 1.136 163 R CA 1.351 57.417 56.100 -0.057 0.000 0.959 163 R CB -0.541 29.607 30.300 -0.254 0.000 0.856 163 R HN 0.226 nan 8.270 nan 0.000 0.437 164 V N 1.593 121.617 119.914 0.185 0.000 2.295 164 V HA -0.238 3.883 4.120 0.001 0.000 0.246 164 V C 2.332 178.468 176.094 0.070 0.000 1.049 164 V CA 1.680 64.087 62.300 0.179 0.000 1.024 164 V CB -0.399 31.481 31.823 0.095 0.000 0.648 164 V HN 0.289 nan 8.190 nan 0.000 0.447 165 L N -0.571 120.657 121.223 0.008 0.000 2.046 165 L HA -0.174 4.166 4.340 0.001 0.000 0.208 165 L C 2.698 179.578 176.870 0.017 0.000 1.077 165 L CA 1.552 56.387 54.840 -0.009 0.000 0.747 165 L CB -0.639 41.361 42.059 -0.098 0.000 0.896 165 L HN 0.275 nan 8.230 nan 0.000 0.432 166 K N -0.440 119.957 120.400 -0.005 0.000 2.097 166 K HA -0.171 4.149 4.320 0.001 0.000 0.205 166 K C 2.072 178.731 176.600 0.098 0.000 1.050 166 K CA 1.098 57.409 56.287 0.039 0.000 0.938 166 K CB -0.270 32.235 32.500 0.008 0.000 0.718 166 K HN 0.280 nan 8.250 nan 0.000 0.442 167 M N 1.758 121.438 119.600 0.134 0.000 2.175 167 M HA -0.120 4.361 4.480 0.001 0.000 0.264 167 M C 2.005 178.415 176.300 0.182 0.000 1.063 167 M CA 1.674 57.066 55.300 0.153 0.000 1.119 167 M CB -0.318 32.343 32.600 0.101 0.000 1.377 167 M HN -0.011 nan 8.290 nan 0.000 0.415 168 V N -2.095 117.877 119.914 0.097 0.000 2.871 168 V HA -0.095 4.025 4.120 0.001 0.000 0.256 168 V C 1.997 178.193 176.094 0.170 0.000 1.082 168 V CA 1.638 63.991 62.300 0.089 0.000 1.105 168 V CB -1.199 30.587 31.823 -0.061 0.000 0.713 168 V HN 0.524 nan 8.190 nan 0.000 0.473 169 E N 1.797 122.065 120.200 0.114 0.000 2.049 169 E HA -0.195 4.156 4.350 0.001 0.000 0.198 169 E C -0.155 176.491 176.600 0.077 0.000 1.007 169 E CA 2.333 58.764 56.400 0.051 0.000 0.809 169 E CB -1.002 28.760 29.700 0.103 0.000 0.749 169 E HN 0.559 nan 8.360 nan 0.000 0.450 170 P HA -0.132 nan 4.420 nan 0.000 0.222 170 P C 0.062 177.356 177.300 -0.010 0.000 1.147 170 P CA 1.124 64.233 63.100 0.016 0.000 0.790 170 P CB -0.216 31.438 31.700 -0.077 0.000 0.780 171 W N -0.779 120.494 121.300 -0.044 0.000 2.905 171 W HA 0.140 4.802 4.660 0.002 0.000 0.251 171 W C 0.474 176.962 176.519 -0.050 0.000 1.305 171 W CA -0.008 57.314 57.345 -0.038 0.000 1.465 171 W CB -0.597 28.836 29.460 -0.044 0.000 1.122 171 W HN -0.174 nan 8.180 nan 0.000 0.659 172 L N 2.713 123.999 121.223 0.104 0.000 2.295 172 L HA 0.248 4.588 4.340 0.001 0.000 0.288 172 L C 0.397 177.323 176.870 0.093 0.000 1.079 172 L CA 0.093 54.926 54.840 -0.013 0.000 0.830 172 L CB 0.255 42.090 42.059 -0.372 0.000 1.200 172 L HN -0.236 nan 8.230 nan 0.000 0.438 173 K N 3.586 124.059 120.400 0.122 0.000 2.877 173 K HA 0.178 4.498 4.320 0.001 0.000 0.176 173 K C -0.300 176.374 176.600 0.124 0.000 1.075 173 K CA -0.569 55.789 56.287 0.118 0.000 0.939 173 K CB 0.646 33.195 32.500 0.080 0.000 1.237 173 K HN 0.426 nan 8.250 nan 0.000 0.607 174 N N 2.276 121.077 118.700 0.170 0.000 2.699 174 N HA -0.225 4.515 4.740 0.001 0.000 0.256 174 N C -0.815 174.764 175.510 0.115 0.000 0.993 174 N CA 0.999 54.140 53.050 0.151 0.000 0.759 174 N CB -0.774 37.773 38.487 0.100 0.000 0.906 174 N HN 0.645 nan 8.380 nan 0.000 0.541 175 N N -1.160 117.629 118.700 0.149 0.000 2.531 175 N HA 0.373 5.114 4.740 0.001 0.000 0.290 175 N C -0.533 175.018 175.510 0.068 0.000 1.257 175 N CA -0.789 52.321 53.050 0.100 0.000 0.863 175 N CB 0.609 39.158 38.487 0.103 0.000 1.320 175 N HN -0.072 nan 8.380 nan 0.000 0.538 176 Q N -0.281 119.504 119.800 -0.025 0.000 2.373 176 Q HA 0.388 4.729 4.340 0.001 0.000 0.255 176 Q C -0.734 175.210 176.000 -0.094 0.000 0.980 176 Q CA 0.093 55.791 55.803 -0.175 0.000 0.882 176 Q CB 0.347 29.004 28.738 -0.136 0.000 1.249 176 Q HN 0.748 nan 8.270 nan 0.000 0.438 177 F N -1.630 118.196 119.950 -0.206 0.000 2.668 177 F HA 0.626 5.154 4.527 0.001 0.000 0.309 177 F C -1.246 174.391 175.800 -0.270 0.000 1.117 177 F CA -1.302 56.550 58.000 -0.246 0.000 0.951 177 F CB 1.188 39.976 39.000 -0.353 0.000 1.323 177 F HN 0.458 nan 8.300 nan 0.000 0.451 178 C N 3.682 123.052 119.300 0.117 0.000 2.727 178 C HA 0.809 5.269 4.460 0.001 0.000 0.369 178 C C -1.398 173.750 174.990 0.263 0.000 1.067 178 C CA -0.490 58.559 59.018 0.052 0.000 1.273 178 C CB -0.035 27.603 27.740 -0.170 0.000 1.778 178 C HN 0.797 nan 8.230 nan 0.000 0.467 179 I N 5.279 126.034 120.570 0.308 0.000 2.478 179 I HA 0.373 4.543 4.170 0.001 0.000 0.287 179 I C -0.119 176.134 176.117 0.226 0.000 1.042 179 I CA -0.445 61.024 61.300 0.281 0.000 1.067 179 I CB 1.692 39.808 38.000 0.193 0.000 1.233 179 I HN 0.564 nan 8.210 nan 0.000 0.431 180 K N 5.037 125.491 120.400 0.090 0.000 2.451 180 K HA 0.285 4.606 4.320 0.001 0.000 0.280 180 K C -0.883 175.605 176.600 -0.186 0.000 1.020 180 K CA -0.055 55.992 56.287 -0.400 0.000 1.008 180 K CB 0.725 33.023 32.500 -0.337 0.000 0.917 180 K HN 0.414 nan 8.250 nan 0.000 0.478 181 V N 7.642 127.423 119.914 -0.221 0.000 2.275 181 V HA 0.026 4.147 4.120 0.001 0.000 0.272 181 V C 0.969 177.003 176.094 -0.100 0.000 1.028 181 V CA -0.512 61.729 62.300 -0.098 0.000 0.810 181 V CB 0.752 32.551 31.823 -0.041 0.000 1.043 181 V HN 0.836 nan 8.190 nan 0.000 0.453 182 L N 3.827 125.003 121.223 -0.078 0.000 1.989 182 L HA 0.013 4.354 4.340 0.001 0.000 0.211 182 L C 1.142 178.004 176.870 -0.014 0.000 1.071 182 L CA 2.040 56.862 54.840 -0.030 0.000 0.749 182 L CB -0.051 42.002 42.059 -0.010 0.000 0.890 182 L HN 0.672 nan 8.230 nan 0.000 0.431 183 N N -0.591 118.047 118.700 -0.103 0.000 2.623 183 N HA 0.272 5.013 4.740 0.001 0.000 0.256 183 N C -2.349 172.965 175.510 -0.326 0.000 1.045 183 N CA -1.875 51.013 53.050 -0.270 0.000 0.863 183 N CB 1.428 39.690 38.487 -0.375 0.000 1.182 183 N HN 0.128 nan 8.380 nan 0.000 0.523 184 P HA 0.069 nan 4.420 nan 0.000 0.261 184 P C 0.403 177.621 177.300 -0.136 0.000 1.268 184 P CA 0.279 63.298 63.100 -0.134 0.000 0.833 184 P CB -0.145 31.556 31.700 0.002 0.000 1.231 185 Y N -3.086 117.086 120.300 -0.212 0.000 2.497 185 Y HA 0.384 4.935 4.550 0.001 0.000 0.265 185 Y C 1.072 176.920 175.900 -0.086 0.000 1.111 185 Y CA -0.693 57.291 58.100 -0.193 0.000 1.288 185 Y CB -0.746 37.501 38.460 -0.355 0.000 1.082 185 Y HN -0.306 nan 8.280 nan 0.000 0.536 186 M N 2.882 122.330 119.600 -0.255 0.000 2.238 186 M HA 0.122 4.603 4.480 0.001 0.000 0.350 186 M C -1.638 174.642 176.300 -0.032 0.000 1.321 186 M CA -2.313 52.929 55.300 -0.096 0.000 1.097 186 M CB 0.407 32.902 32.600 -0.176 0.000 1.713 186 M HN 0.009 nan 8.290 nan 0.000 0.455 187 P HA -0.186 nan 4.420 nan 0.000 0.216 187 P C 1.465 178.765 177.300 0.000 0.000 1.154 187 P CA 2.119 65.225 63.100 0.011 0.000 0.865 187 P CB -0.217 31.494 31.700 0.019 0.000 0.789 188 T N -3.459 111.099 114.554 0.007 0.000 2.788 188 T HA -0.104 4.247 4.350 0.001 0.000 0.268 188 T C 1.801 176.559 174.700 0.096 0.000 1.044 188 T CA 1.308 63.431 62.100 0.040 0.000 1.139 188 T CB -1.480 67.421 68.868 0.055 0.000 0.867 188 T HN -0.109 nan 8.240 nan 0.000 0.454 189 V N 1.425 121.356 119.914 0.027 0.000 2.295 189 V HA -0.065 4.056 4.120 0.001 0.000 0.246 189 V C 2.687 178.780 176.094 -0.002 0.000 1.049 189 V CA 1.536 63.839 62.300 0.006 0.000 1.024 189 V CB -0.718 31.049 31.823 -0.094 0.000 0.648 189 V HN 0.456 nan 8.190 nan 0.000 0.447 190 I N -0.034 120.521 120.570 -0.025 0.000 2.151 190 I HA -0.297 3.873 4.170 0.001 0.000 0.243 190 I C 2.603 178.693 176.117 -0.045 0.000 1.080 190 I CA 1.802 63.081 61.300 -0.035 0.000 1.339 190 I CB -0.383 37.607 38.000 -0.017 0.000 1.039 190 I HN 0.405 nan 8.210 nan 0.000 0.409 191 E N -0.237 119.936 120.200 -0.045 0.000 2.070 191 E HA -0.270 4.080 4.350 0.001 0.000 0.197 191 E C 2.190 178.703 176.600 -0.144 0.000 1.004 191 E CA 1.430 57.769 56.400 -0.100 0.000 0.805 191 E CB -0.301 29.317 29.700 -0.138 0.000 0.744 191 E HN 0.611 nan 8.360 nan 0.000 0.451 192 H N 0.470 119.487 119.070 -0.088 0.000 2.321 192 H HA -0.099 4.457 4.556 0.000 0.000 0.300 192 H C 2.451 177.673 175.328 -0.176 0.000 1.087 192 H CA 1.147 57.131 56.048 -0.107 0.000 1.319 192 H CB -0.195 29.507 29.762 -0.101 0.000 1.379 192 H HN 0.149 nan 8.280 nan 0.000 0.501 193 L N 0.689 121.855 121.223 -0.095 0.000 2.042 193 L HA -0.181 4.159 4.340 0.001 0.000 0.210 193 L C 2.496 179.218 176.870 -0.247 0.000 1.076 193 L CA 1.261 55.931 54.840 -0.284 0.000 0.749 193 L CB -0.336 41.570 42.059 -0.255 0.000 0.893 193 L HN 0.288 nan 8.230 nan 0.000 0.432 194 E N -0.309 119.810 120.200 -0.135 0.000 2.072 194 E HA -0.248 4.102 4.350 0.001 0.000 0.191 194 E C 2.267 178.826 176.600 -0.068 0.000 0.985 194 E CA 0.894 57.242 56.400 -0.086 0.000 0.801 194 E CB -0.102 29.563 29.700 -0.059 0.000 0.750 194 E HN 0.338 nan 8.360 nan 0.000 0.452 195 R N 1.074 121.528 120.500 -0.076 0.000 2.073 195 R HA -0.152 4.188 4.340 0.001 0.000 0.234 195 R C 2.297 178.594 176.300 -0.005 0.000 1.134 195 R CA 1.154 57.228 56.100 -0.045 0.000 0.952 195 R CB -0.248 30.017 30.300 -0.059 0.000 0.850 195 R HN 0.150 nan 8.270 nan 0.000 0.433 196 L N 0.574 121.773 121.223 -0.039 0.000 2.083 196 L HA -0.173 4.168 4.340 0.001 0.000 0.209 196 L C 2.909 179.885 176.870 0.177 0.000 1.083 196 L CA 1.519 56.391 54.840 0.054 0.000 0.752 196 L CB -0.456 41.420 42.059 -0.306 0.000 0.899 196 L HN 0.419 nan 8.230 nan 0.000 0.433 197 Q N 0.160 119.967 119.800 0.012 0.000 2.079 197 Q HA -0.201 4.140 4.340 0.001 0.000 0.200 197 Q C 2.375 178.481 176.000 0.175 0.000 0.974 197 Q CA 1.282 57.193 55.803 0.180 0.000 0.840 197 Q CB 0.092 28.869 28.738 0.065 0.000 0.898 197 Q HN 0.392 nan 8.270 nan 0.000 0.430 198 R N 0.121 120.670 120.500 0.082 0.000 2.103 198 R HA -0.138 4.202 4.340 0.001 0.000 0.242 198 R C 2.412 178.738 176.300 0.043 0.000 1.142 198 R CA 1.281 57.414 56.100 0.054 0.000 0.960 198 R CB -0.115 30.195 30.300 0.018 0.000 0.858 198 R HN 0.065 nan 8.270 nan 0.000 0.439 199 K N -0.367 120.044 120.400 0.019 0.000 2.067 199 K HA -0.054 4.266 4.320 0.001 0.000 0.203 199 K C 1.507 177.996 176.600 -0.184 0.000 1.048 199 K CA 1.346 57.546 56.287 -0.146 0.000 0.954 199 K CB 0.208 32.530 32.500 -0.297 0.000 0.737 199 K HN 0.395 nan 8.250 nan 0.000 0.444 200 H N -1.294 117.936 119.070 0.267 0.000 2.986 200 H HA 0.193 4.749 4.556 0.001 0.000 0.267 200 H C 1.057 176.635 175.328 0.416 0.000 1.072 200 H CA 0.514 56.763 56.048 0.335 0.000 1.202 200 H CB 0.995 30.981 29.762 0.372 0.000 1.535 200 H HN 0.334 nan 8.280 nan 0.000 0.522 201 G N 0.841 109.932 108.800 0.485 0.000 2.562 201 G HA2 -0.065 3.895 3.960 0.001 0.000 0.250 201 G HA3 -0.065 3.895 3.960 0.001 0.000 0.250 201 G C 0.491 175.744 174.900 0.588 0.000 1.269 201 G CA 0.207 45.545 45.100 0.396 0.000 0.919 201 G HN 1.000 nan 8.290 nan 0.000 0.574 202 G N -2.362 106.648 108.800 0.350 0.000 2.693 202 G HA2 0.384 4.344 3.960 0.001 0.000 0.226 202 G HA3 0.384 4.344 3.960 0.001 0.000 0.226 202 G C -0.269 174.881 174.900 0.417 0.000 1.354 202 G CA 1.183 46.466 45.100 0.305 0.000 0.873 202 G HN 2.605 nan 8.290 nan 0.000 0.562 203 M N -1.808 118.050 119.600 0.430 0.000 2.644 203 M HA 0.806 5.287 4.480 0.001 0.000 0.273 203 M C -1.679 174.867 176.300 0.411 0.000 1.253 203 M CA -0.997 54.514 55.300 0.352 0.000 0.852 203 M CB 1.768 34.490 32.600 0.202 0.000 1.708 203 M HN 1.231 nan 8.290 nan 0.000 0.471 204 L N 2.768 124.163 121.223 0.285 0.000 2.275 204 L HA 0.829 5.170 4.340 0.001 0.000 0.288 204 L C -1.434 175.580 176.870 0.240 0.000 1.046 204 L CA -0.165 54.830 54.840 0.259 0.000 0.805 204 L CB 1.283 43.437 42.059 0.158 0.000 1.193 204 L HN 0.563 nan 8.230 nan 0.000 0.426 205 V N 4.518 124.606 119.914 0.291 0.000 2.709 205 V HA 0.535 4.656 4.120 0.001 0.000 0.308 205 V C -0.411 175.917 176.094 0.391 0.000 1.062 205 V CA -0.950 61.555 62.300 0.343 0.000 0.901 205 V CB 1.932 34.023 31.823 0.447 0.000 1.003 205 V HN 0.684 nan 8.190 nan 0.000 0.425 206 R N 3.754 124.410 120.500 0.260 0.000 2.265 206 R HA 0.289 4.630 4.340 0.001 0.000 0.314 206 R C -0.069 176.228 176.300 -0.006 0.000 1.053 206 R CA 0.074 56.263 56.100 0.149 0.000 0.931 206 R CB 0.445 30.757 30.300 0.020 0.000 1.024 206 R HN 0.781 nan 8.270 nan 0.000 0.457 207 N N 5.471 124.124 118.700 -0.079 0.000 2.444 207 N HA 0.149 4.890 4.740 0.001 0.000 0.271 207 N C -1.861 173.252 175.510 -0.661 0.000 1.069 207 N CA -1.884 50.770 53.050 -0.660 0.000 0.965 207 N CB 1.501 39.642 38.487 -0.576 0.000 1.092 207 N HN 0.457 nan 8.380 nan 0.000 0.476 208 P HA -0.042 nan 4.420 nan 0.000 0.230 208 P C 1.124 178.157 177.300 -0.445 0.000 1.158 208 P CA 0.807 63.560 63.100 -0.579 0.000 0.769 208 P CB 0.392 31.770 31.700 -0.536 0.000 0.807 209 L N -1.186 119.735 121.223 -0.504 0.000 2.554 209 L HA 0.076 4.417 4.340 0.001 0.000 0.226 209 L C 1.004 177.761 176.870 -0.188 0.000 1.137 209 L CA 0.173 54.830 54.840 -0.305 0.000 0.863 209 L CB -0.457 41.423 42.059 -0.297 0.000 0.985 209 L HN -0.174 nan 8.230 nan 0.000 0.451 210 S N 0.485 116.077 115.700 -0.179 0.000 2.549 210 S HA 0.225 4.696 4.470 0.001 0.000 0.279 210 S C 0.474 175.015 174.600 -0.099 0.000 1.321 210 S CA -0.436 57.724 58.200 -0.067 0.000 1.054 210 S CB 0.540 63.735 63.200 -0.008 0.000 0.899 210 S HN 0.217 nan 8.310 nan 0.000 0.497 211 R N 1.977 122.444 120.500 -0.055 0.000 2.738 211 R HA 0.134 4.474 4.340 0.001 0.000 0.268 211 R C 0.874 177.108 176.300 -0.109 0.000 1.062 211 R CA -0.495 55.550 56.100 -0.091 0.000 1.158 211 R CB 0.195 30.467 30.300 -0.046 0.000 1.046 211 R HN 0.563 nan 8.270 nan 0.000 0.493 212 N N 0.375 118.937 118.700 -0.230 0.000 2.512 212 N HA -0.102 4.638 4.740 0.001 0.000 0.183 212 N C 1.070 176.669 175.510 0.148 0.000 1.073 212 N CA 1.032 53.924 53.050 -0.264 0.000 0.911 212 N CB 0.023 38.000 38.487 -0.849 0.000 0.964 212 N HN 0.524 nan 8.380 nan 0.000 0.447 213 S N -1.369 114.407 115.700 0.126 0.000 2.607 213 S HA 0.018 4.488 4.470 0.001 0.000 0.224 213 S C 0.905 175.836 174.600 0.553 0.000 0.969 213 S CA -0.042 58.363 58.200 0.341 0.000 0.927 213 S CB 0.077 63.330 63.200 0.088 0.000 0.772 213 S HN 0.158 nan 8.310 nan 0.000 0.533 214 T N 0.133 114.950 114.554 0.438 0.000 2.912 214 T HA 0.302 4.652 4.350 0.001 0.000 0.299 214 T C -0.401 174.399 174.700 0.167 0.000 1.052 214 T CA -0.688 61.664 62.100 0.420 0.000 0.996 214 T CB 1.346 70.368 68.868 0.258 0.000 1.070 214 T HN 0.248 nan 8.240 nan 0.000 0.465 215 H N 2.932 122.015 119.070 0.022 0.000 2.524 215 H HA 0.204 4.760 4.556 0.001 0.000 0.280 215 H C 0.601 175.912 175.328 -0.028 0.000 1.018 215 H CA 0.050 55.965 56.048 -0.221 0.000 1.165 215 H CB 0.303 29.959 29.762 -0.177 0.000 1.411 215 H HN 0.771 nan 8.280 nan 0.000 0.569 216 E N 0.872 121.163 120.200 0.151 0.000 2.481 216 E HA 0.086 4.436 4.350 0.001 0.000 0.263 216 E C -0.510 176.152 176.600 0.102 0.000 0.992 216 E CA 0.341 56.792 56.400 0.085 0.000 0.938 216 E CB 0.888 30.613 29.700 0.042 0.000 0.933 216 E HN 0.220 nan 8.360 nan 0.000 0.453 217 M N 1.893 121.527 119.600 0.056 0.000 2.658 217 M HA 0.370 4.850 4.480 0.001 0.000 0.295 217 M C -1.504 174.821 176.300 0.041 0.000 1.248 217 M CA -0.954 54.447 55.300 0.168 0.000 0.843 217 M CB 2.096 34.806 32.600 0.182 0.000 1.749 217 M HN 0.475 nan 8.290 nan 0.000 0.464 218 Y N 0.038 120.471 120.300 0.222 0.000 2.335 218 Y HA 0.295 4.845 4.550 0.001 0.000 0.338 218 Y C -0.849 175.158 175.900 0.178 0.000 0.977 218 Y CA -0.384 57.805 58.100 0.148 0.000 1.114 218 Y CB 1.096 39.510 38.460 -0.076 0.000 1.182 218 Y HN 0.592 nan 8.280 nan 0.000 0.463 219 W N 7.710 129.086 121.300 0.126 0.000 2.481 219 W HA 0.473 5.132 4.660 -0.001 0.000 0.320 219 W C -1.002 175.658 176.519 0.235 0.000 1.209 219 W CA -1.628 55.819 57.345 0.169 0.000 1.400 219 W CB -0.360 29.186 29.460 0.142 0.000 1.361 219 W HN 0.399 nan 8.180 nan 0.000 0.456 220 I N 2.766 123.401 120.570 0.108 0.000 2.707 220 I HA 0.527 4.698 4.170 0.001 0.000 0.309 220 I C 1.216 177.036 176.117 -0.495 0.000 1.001 220 I CA -0.607 60.553 61.300 -0.232 0.000 1.129 220 I CB 1.653 39.480 38.000 -0.289 0.000 1.308 220 I HN 0.346 nan 8.210 nan 0.000 0.466 221 S N 1.497 116.596 115.700 -1.001 0.000 2.425 221 S HA 0.106 4.576 4.470 0.001 0.000 0.225 221 S C 0.535 174.836 174.600 -0.499 0.000 1.024 221 S CA 0.314 57.726 58.200 -1.314 0.000 0.951 221 S CB -0.681 61.488 63.200 -1.718 0.000 0.796 221 S HN 0.746 nan 8.310 nan 0.000 0.498 222 N N 2.401 120.901 118.700 -0.332 0.000 2.949 222 N HA 0.634 5.374 4.740 0.001 0.000 0.243 222 N C -0.011 175.452 175.510 -0.079 0.000 1.113 222 N CA 0.179 53.127 53.050 -0.170 0.000 0.980 222 N CB 0.826 39.220 38.487 -0.154 0.000 1.256 222 N HN 0.596 nan 8.380 nan 0.000 0.508 223 G N -1.132 107.652 108.800 -0.028 0.000 2.356 223 G HA2 0.444 4.404 3.960 0.001 0.000 0.294 223 G HA3 0.444 4.404 3.960 0.001 0.000 0.294 223 G C -1.559 173.382 174.900 0.068 0.000 1.423 223 G CA -0.463 44.654 45.100 0.028 0.000 0.806 223 G HN 0.211 nan 8.290 nan 0.000 0.527 224 T N -1.760 112.841 114.554 0.077 0.000 2.816 224 T HA 0.953 5.304 4.350 0.001 0.000 0.299 224 T C -0.030 174.724 174.700 0.089 0.000 1.230 224 T CA 0.934 63.089 62.100 0.091 0.000 1.007 224 T CB 1.595 70.505 68.868 0.070 0.000 1.289 224 T HN 2.525 nan 8.240 nan 0.000 0.508 225 G N 1.780 110.632 108.800 0.087 0.000 2.356 225 G HA2 0.185 4.145 3.960 0.001 0.000 0.300 225 G HA3 0.185 4.145 3.960 0.001 0.000 0.300 225 G C -1.718 173.224 174.900 0.071 0.000 1.331 225 G CA -0.862 44.284 45.100 0.076 0.000 0.905 225 G HN 0.773 nan 8.290 nan 0.000 0.587 226 N N 0.242 118.978 118.700 0.060 0.000 2.414 226 N HA 0.269 5.010 4.740 0.001 0.000 0.256 226 N C 1.486 177.027 175.510 0.053 0.000 1.029 226 N CA -0.442 52.638 53.050 0.050 0.000 0.948 226 N CB 1.060 39.572 38.487 0.041 0.000 1.102 226 N HN 0.430 nan 8.380 nan 0.000 0.496 227 I N 3.234 123.830 120.570 0.043 0.000 2.179 227 I HA -0.264 3.907 4.170 0.001 0.000 0.242 227 I C 2.133 178.276 176.117 0.042 0.000 1.088 227 I CA 0.845 62.169 61.300 0.040 0.000 1.357 227 I CB 0.035 38.036 38.000 0.002 0.000 1.051 227 I HN 0.364 nan 8.210 nan 0.000 0.409 228 V N 0.506 120.439 119.914 0.032 0.000 2.324 228 V HA -0.316 3.805 4.120 0.001 0.000 0.250 228 V C 2.522 178.645 176.094 0.048 0.000 1.060 228 V CA 2.382 64.704 62.300 0.037 0.000 1.042 228 V CB -0.664 31.176 31.823 0.028 0.000 0.650 228 V HN 0.423 nan 8.190 nan 0.000 0.450 229 S N 0.675 116.403 115.700 0.046 0.000 2.368 229 S HA -0.197 4.273 4.470 0.001 0.000 0.225 229 S C 2.200 176.834 174.600 0.056 0.000 1.030 229 S CA 1.624 59.852 58.200 0.047 0.000 0.999 229 S CB -0.457 62.768 63.200 0.043 0.000 0.844 229 S HN 0.827 nan 8.310 nan 0.000 0.459 230 S N 1.626 117.365 115.700 0.066 0.000 2.383 230 S HA -0.048 4.423 4.470 0.001 0.000 0.227 230 S C 1.882 176.535 174.600 0.087 0.000 1.026 230 S CA 1.067 59.313 58.200 0.077 0.000 0.981 230 S CB -0.767 62.491 63.200 0.096 0.000 0.818 230 S HN 0.292 nan 8.310 nan 0.000 0.472 231 V N 3.198 123.173 119.914 0.100 0.000 2.307 231 V HA -0.134 3.986 4.120 0.001 0.000 0.245 231 V C 2.603 178.789 176.094 0.154 0.000 1.045 231 V CA 1.911 64.302 62.300 0.152 0.000 1.024 231 V CB -1.013 30.884 31.823 0.123 0.000 0.651 231 V HN 0.489 nan 8.190 nan 0.000 0.449 232 N N -0.138 118.620 118.700 0.097 0.000 2.166 232 N HA -0.137 4.603 4.740 0.001 0.000 0.186 232 N C 1.834 177.372 175.510 0.047 0.000 1.019 232 N CA 1.506 54.601 53.050 0.075 0.000 0.856 232 N CB -0.332 38.189 38.487 0.057 0.000 0.993 232 N HN 0.413 nan 8.380 nan 0.000 0.426 233 M N 0.276 119.898 119.600 0.037 0.000 2.082 233 M HA -0.157 4.324 4.480 0.001 0.000 0.258 233 M C 2.047 178.326 176.300 -0.035 0.000 1.069 233 M CA 1.323 56.629 55.300 0.009 0.000 1.102 233 M CB -0.319 32.292 32.600 0.018 0.000 1.336 233 M HN -0.062 nan 8.290 nan 0.000 0.404 234 V N -0.394 119.491 119.914 -0.049 0.000 2.295 234 V HA -0.239 3.881 4.120 0.001 0.000 0.246 234 V C 2.325 178.228 176.094 -0.318 0.000 1.049 234 V CA 2.047 64.224 62.300 -0.205 0.000 1.024 234 V CB -0.740 30.935 31.823 -0.247 0.000 0.648 234 V HN 0.447 nan 8.190 nan 0.000 0.447 235 S N -0.245 115.380 115.700 -0.126 0.000 2.370 235 S HA -0.237 4.233 4.470 0.001 0.000 0.226 235 S C 2.066 176.631 174.600 -0.058 0.000 1.033 235 S CA 1.657 59.821 58.200 -0.061 0.000 1.011 235 S CB -0.359 62.914 63.200 0.122 0.000 0.852 235 S HN 0.544 nan 8.310 nan 0.000 0.457 236 R N 0.441 120.927 120.500 -0.023 0.000 2.073 236 R HA -0.032 4.309 4.340 0.001 0.000 0.234 236 R C 2.416 178.701 176.300 -0.025 0.000 1.134 236 R CA 1.204 57.306 56.100 0.002 0.000 0.952 236 R CB -0.720 29.587 30.300 0.011 0.000 0.850 236 R HN 0.300 nan 8.270 nan 0.000 0.433 237 L N 1.361 122.535 121.223 -0.081 0.000 1.990 237 L HA -0.195 4.146 4.340 0.001 0.000 0.213 237 L C 2.086 178.881 176.870 -0.125 0.000 1.072 237 L CA 1.755 56.531 54.840 -0.106 0.000 0.755 237 L CB -0.368 41.602 42.059 -0.148 0.000 0.889 237 L HN 0.134 nan 8.230 nan 0.000 0.432 238 L N -1.381 119.713 121.223 -0.215 0.000 2.141 238 L HA -0.209 4.132 4.340 0.001 0.000 0.209 238 L C 2.507 179.388 176.870 0.018 0.000 1.094 238 L CA 1.032 55.748 54.840 -0.206 0.000 0.763 238 L CB -0.517 41.159 42.059 -0.638 0.000 0.908 238 L HN 0.346 nan 8.230 nan 0.000 0.437 239 L N -0.270 121.035 121.223 0.137 0.000 2.072 239 L HA -0.198 4.142 4.340 0.001 0.000 0.205 239 L C 2.328 179.354 176.870 0.260 0.000 1.079 239 L CA 1.228 56.281 54.840 0.354 0.000 0.752 239 L CB -0.478 41.753 42.059 0.287 0.000 0.906 239 L HN 0.323 nan 8.230 nan 0.000 0.436 240 N N 0.548 119.324 118.700 0.126 0.000 2.137 240 N HA -0.210 4.530 4.740 0.001 0.000 0.190 240 N C 1.805 177.374 175.510 0.097 0.000 1.017 240 N CA 1.334 54.441 53.050 0.095 0.000 0.859 240 N CB 0.019 38.529 38.487 0.038 0.000 1.002 240 N HN 0.128 nan 8.380 nan 0.000 0.428 241 R N -1.236 119.298 120.500 0.056 0.000 2.316 241 R HA -0.022 4.318 4.340 0.001 0.000 0.202 241 R C 0.960 177.402 176.300 0.237 0.000 1.029 241 R CA 0.420 56.557 56.100 0.062 0.000 1.018 241 R CB -0.193 30.047 30.300 -0.100 0.000 0.888 241 R HN 0.290 nan 8.270 nan 0.000 0.471 242 F N 0.218 120.350 119.950 0.302 0.000 2.456 242 F HA -0.083 4.444 4.527 0.000 0.000 0.298 242 F C 2.596 178.449 175.800 0.089 0.000 1.104 242 F CA 1.290 59.367 58.000 0.127 0.000 1.435 242 F CB -0.397 38.590 39.000 -0.023 0.000 1.078 242 F HN 0.038 nan 8.300 nan 0.000 0.546 243 T N -2.254 112.456 114.554 0.259 0.000 3.081 243 T HA 0.096 4.447 4.350 0.001 0.000 0.255 243 T C 0.682 175.451 174.700 0.115 0.000 1.113 243 T CA 0.068 62.262 62.100 0.158 0.000 1.082 243 T CB -0.141 68.799 68.868 0.120 0.000 0.939 243 T HN 0.069 nan 8.240 nan 0.000 0.506 244 M N 0.574 120.245 119.600 0.117 0.000 2.690 244 M HA 0.542 5.022 4.480 0.001 0.000 0.302 244 M C -0.974 175.383 176.300 0.096 0.000 1.234 244 M CA -0.564 54.785 55.300 0.083 0.000 0.853 244 M CB 0.939 33.569 32.600 0.050 0.000 1.748 244 M HN -0.196 nan 8.290 nan 0.000 0.469 245 T N 2.031 116.632 114.554 0.079 0.000 2.946 245 T HA 0.010 4.360 4.350 0.001 0.000 0.311 245 T C -0.019 174.745 174.700 0.107 0.000 1.063 245 T CA 0.607 62.766 62.100 0.097 0.000 1.139 245 T CB -0.507 68.406 68.868 0.075 0.000 0.994 245 T HN 0.776 nan 8.240 nan 0.000 0.547 246 H N 2.395 121.488 119.070 0.038 0.000 3.214 246 H HA 0.020 4.577 4.556 0.001 0.000 0.291 246 H C 0.152 175.476 175.328 -0.007 0.000 0.926 246 H CA 0.280 56.336 56.048 0.013 0.000 1.409 246 H CB 0.199 29.969 29.762 0.013 0.000 1.406 246 H HN 0.200 nan 8.280 nan 0.000 0.561 247 R N 4.333 124.565 120.500 -0.446 0.000 2.221 247 R HA 0.263 4.604 4.340 0.001 0.000 0.327 247 R C -0.013 175.902 176.300 -0.641 0.000 1.033 247 R CA -0.519 55.358 56.100 -0.372 0.000 0.887 247 R CB 0.364 30.522 30.300 -0.237 0.000 1.057 247 R HN 0.720 nan 8.270 nan 0.000 0.455 248 R N 4.411 124.702 120.500 -0.349 0.000 2.623 248 R HA 0.089 4.430 4.340 0.001 0.000 0.271 248 R C -1.770 174.431 176.300 -0.165 0.000 1.043 248 R CA -0.982 55.011 56.100 -0.179 0.000 1.083 248 R CB 0.054 30.369 30.300 0.026 0.000 0.974 248 R HN 0.460 nan 8.270 nan 0.000 0.436 249 P HA -0.010 nan 4.420 nan 0.000 0.272 249 P C -0.686 176.571 177.300 -0.072 0.000 1.223 249 P CA -0.138 62.899 63.100 -0.105 0.000 0.784 249 P CB 0.574 32.229 31.700 -0.075 0.000 0.923 250 T N 3.610 118.117 114.554 -0.078 0.000 2.738 250 T HA 0.212 4.562 4.350 0.001 0.000 0.293 250 T C 0.537 175.210 174.700 -0.045 0.000 0.913 250 T CA -0.042 62.025 62.100 -0.056 0.000 1.103 250 T CB -0.374 68.460 68.868 -0.057 0.000 0.880 250 T HN 0.163 nan 8.240 nan 0.000 0.526 251 I N 4.306 124.858 120.570 -0.030 0.000 2.342 251 I HA 0.358 4.529 4.170 0.001 0.000 0.291 251 I C 0.617 176.725 176.117 -0.015 0.000 1.010 251 I CA -0.534 60.754 61.300 -0.021 0.000 1.308 251 I CB 0.752 38.745 38.000 -0.012 0.000 1.400 251 I HN 0.533 nan 8.210 nan 0.000 0.488 252 E N 5.032 125.224 120.200 -0.013 0.000 2.339 252 E HA 0.438 4.789 4.350 0.001 0.000 0.262 252 E C -0.437 176.164 176.600 0.001 0.000 0.934 252 E CA -1.080 55.317 56.400 -0.005 0.000 0.802 252 E CB 1.989 31.689 29.700 -0.001 0.000 1.275 252 E HN 0.259 nan 8.360 nan 0.000 0.427 253 K N 1.389 121.793 120.400 0.006 0.000 2.326 253 K HA 0.090 4.410 4.320 0.001 0.000 0.275 253 K C -0.090 176.521 176.600 0.018 0.000 1.018 253 K CA -0.164 56.131 56.287 0.013 0.000 0.962 253 K CB 0.605 33.114 32.500 0.014 0.000 0.953 253 K HN 0.428 nan 8.250 nan 0.000 0.475 254 D N 0.976 121.392 120.400 0.027 0.000 2.358 254 D HA 0.066 4.706 4.640 0.001 0.000 0.244 254 D C -0.412 175.919 176.300 0.052 0.000 1.163 254 D CA -0.466 53.557 54.000 0.038 0.000 0.945 254 D CB 0.947 41.778 40.800 0.052 0.000 1.152 254 D HN 0.198 nan 8.370 nan 0.000 0.451 255 V N 0.044 119.995 119.914 0.061 0.000 2.775 255 V HA 0.356 4.476 4.120 0.001 0.000 0.299 255 V C 0.018 176.181 176.094 0.115 0.000 1.062 255 V CA -0.642 61.708 62.300 0.083 0.000 1.063 255 V CB 1.422 33.297 31.823 0.086 0.000 0.994 255 V HN 0.467 nan 8.190 nan 0.000 0.483 256 D N 3.066 123.536 120.400 0.117 0.000 2.344 256 D HA 0.401 5.041 4.640 0.001 0.000 0.239 256 D C 0.045 176.433 176.300 0.146 0.000 1.064 256 D CA -0.410 53.672 54.000 0.137 0.000 0.829 256 D CB 1.727 42.598 40.800 0.119 0.000 1.129 256 D HN 0.630 nan 8.370 nan 0.000 0.506 257 L N 2.768 124.069 121.223 0.130 0.000 2.858 257 L HA 0.413 4.754 4.340 0.001 0.000 0.251 257 L C 0.975 177.900 176.870 0.091 0.000 1.149 257 L CA 0.203 55.128 54.840 0.142 0.000 0.955 257 L CB 0.094 42.245 42.059 0.154 0.000 1.289 257 L HN 0.724 nan 8.230 nan 0.000 0.542 258 G N 0.101 108.894 108.800 -0.011 0.000 2.479 258 G HA2 0.127 4.088 3.960 0.001 0.000 0.686 258 G HA3 0.127 4.088 3.960 0.001 0.000 0.686 258 G C -0.826 173.832 174.900 -0.403 0.000 1.295 258 G CA -0.414 44.625 45.100 -0.101 0.000 0.922 258 G HN 0.234 nan 8.290 nan 0.000 0.582 259 A N -0.903 121.723 122.820 -0.324 0.000 2.420 259 A HA 1.267 5.587 4.320 0.001 0.000 0.291 259 A C 1.317 179.018 177.584 0.195 0.000 1.228 259 A CA 0.967 52.978 52.037 -0.043 0.000 0.933 259 A CB 0.868 19.811 19.000 -0.095 0.000 1.428 259 A HN 3.105 nan 8.150 nan 0.000 0.493 260 G N -1.924 107.044 108.800 0.281 0.000 2.663 260 G HA2 0.390 4.350 3.960 0.001 0.000 0.686 260 G HA3 0.390 4.350 3.960 0.001 0.000 0.686 260 G C -0.085 175.014 174.900 0.331 0.000 1.288 260 G CA 0.114 45.418 45.100 0.341 0.000 0.836 260 G HN 2.126 nan 8.290 nan 0.000 0.584 261 T N -1.270 113.377 114.554 0.155 0.000 2.874 261 T HA 0.785 5.136 4.350 0.001 0.000 0.281 261 T C 0.684 175.263 174.700 -0.202 0.000 0.994 261 T CA -0.195 61.795 62.100 -0.184 0.000 1.015 261 T CB 1.752 70.498 68.868 -0.204 0.000 1.028 261 T HN 0.811 nan 8.240 nan 0.000 0.523 262 R N 0.000 120.268 120.500 -0.386 0.000 2.786 262 R HA 0.000 4.340 4.340 0.001 0.000 0.208 262 R CA 0.000 55.907 56.100 -0.321 0.000 0.921 262 R CB 0.000 30.004 30.300 -0.493 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535